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 3q08_1_Q DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.670 176.600 0.117 0.000 0.988 8 K CA 0.000 56.329 56.287 0.070 0.000 0.838 8 K CB 0.000 32.529 32.500 0.048 0.000 1.064 9 I N 2.449 123.073 120.570 0.090 0.000 2.563 9 I HA 0.207 4.377 4.170 0.001 0.000 0.285 9 I C -1.063 175.076 176.117 0.035 0.000 1.123 9 I CA -0.429 60.922 61.300 0.085 0.000 1.059 9 I CB 1.963 39.985 38.000 0.037 0.000 1.229 9 I HN 0.453 nan 8.210 nan 0.000 0.442 10 E N 5.150 125.375 120.200 0.040 0.000 2.183 10 E HA 0.359 4.710 4.350 0.001 0.000 0.271 10 E C 0.474 177.073 176.600 -0.002 0.000 0.919 10 E CA -0.686 55.724 56.400 0.017 0.000 0.781 10 E CB 2.947 32.663 29.700 0.026 0.000 1.140 10 E HN 0.499 nan 8.360 nan 0.000 0.402 11 R N 2.575 123.065 120.500 -0.016 0.000 2.094 11 R HA -0.162 4.179 4.340 0.001 0.000 0.239 11 R C 1.918 178.210 176.300 -0.013 0.000 1.137 11 R CA 2.196 58.280 56.100 -0.026 0.000 0.943 11 R CB -0.656 29.629 30.300 -0.026 0.000 0.850 11 R HN 0.739 nan 8.270 nan 0.000 0.433 12 G N -1.338 107.462 108.800 0.000 0.000 2.499 12 G HA2 -0.233 3.728 3.960 0.001 0.000 0.221 12 G HA3 -0.233 3.728 3.960 0.001 0.000 0.221 12 G C 1.117 176.027 174.900 0.016 0.000 1.109 12 G CA 1.382 46.487 45.100 0.009 0.000 0.749 12 G HN 0.413 nan 8.290 nan 0.000 0.568 13 T N -0.224 114.344 114.554 0.023 0.000 3.045 13 T HA 0.176 4.526 4.350 0.001 0.000 0.239 13 T C 2.174 176.904 174.700 0.050 0.000 1.008 13 T CA 0.075 62.203 62.100 0.047 0.000 1.143 13 T CB 0.085 68.995 68.868 0.071 0.000 0.894 13 T HN 0.183 nan 8.240 nan 0.000 0.451 14 I N 1.048 121.623 120.570 0.010 0.000 2.546 14 I HA 0.089 4.260 4.170 0.001 0.000 0.255 14 I C 1.145 177.223 176.117 -0.065 0.000 1.163 14 I CA 0.915 62.175 61.300 -0.067 0.000 1.457 14 I CB 0.132 37.994 38.000 -0.230 0.000 1.092 14 I HN 0.181 nan 8.210 nan 0.000 0.434 15 L N -0.196 121.002 121.223 -0.042 0.000 2.627 15 L HA -0.001 4.340 4.340 0.001 0.000 0.233 15 L C 1.543 178.395 176.870 -0.030 0.000 1.144 15 L CA 0.375 55.191 54.840 -0.039 0.000 0.892 15 L CB -0.380 41.660 42.059 -0.032 0.000 1.039 15 L HN 0.114 nan 8.230 nan 0.000 0.442 16 T N -1.984 112.565 114.554 -0.007 0.000 2.959 16 T HA 0.152 4.503 4.350 0.001 0.000 0.254 16 T C 0.678 175.385 174.700 0.013 0.000 1.003 16 T CA 0.084 62.188 62.100 0.006 0.000 0.950 16 T CB 0.570 69.450 68.868 0.020 0.000 1.090 16 T HN 0.199 nan 8.240 nan 0.000 0.503 17 Q N 1.712 121.526 119.800 0.025 0.000 2.301 17 Q HA 0.406 4.747 4.340 0.001 0.000 0.267 17 Q C -2.645 173.376 176.000 0.034 0.000 1.035 17 Q CA -2.380 53.452 55.803 0.049 0.000 0.856 17 Q CB 2.034 30.842 28.738 0.116 0.000 1.337 17 Q HN 0.138 nan 8.270 nan 0.000 0.450 18 P HA 0.115 nan 4.420 nan 0.000 0.276 18 P C 0.174 177.476 177.300 0.002 0.000 1.244 18 P CA 0.263 63.364 63.100 0.001 0.000 0.801 18 P CB 0.781 32.476 31.700 -0.009 0.000 1.006 19 G N -0.235 108.526 108.800 -0.065 0.000 2.157 19 G HA2 -0.172 3.789 3.960 0.001 0.000 0.248 19 G HA3 -0.172 3.789 3.960 0.001 0.000 0.248 19 G C -0.179 174.585 174.900 -0.227 0.000 0.979 19 G CA -0.118 44.895 45.100 -0.145 0.000 0.650 19 G HN 0.527 nan 8.290 nan 0.000 0.529 20 V N 1.509 121.341 119.914 -0.138 0.000 2.432 20 V HA 0.582 4.702 4.120 0.001 0.000 0.275 20 V C 0.458 176.474 176.094 -0.130 0.000 1.043 20 V CA -0.584 61.659 62.300 -0.094 0.000 0.925 20 V CB 0.748 32.554 31.823 -0.028 0.000 0.985 20 V HN 0.210 nan 8.190 nan 0.000 0.466 21 F N 3.030 123.030 119.950 0.083 0.000 2.438 21 F HA 0.566 5.094 4.527 0.002 0.000 0.356 21 F C 1.061 176.840 175.800 -0.035 0.000 1.099 21 F CA -0.078 57.957 58.000 0.057 0.000 1.185 21 F CB 0.936 39.951 39.000 0.025 0.000 1.115 21 F HN 0.530 nan 8.300 nan 0.000 0.526 22 G N 2.293 111.112 108.800 0.031 0.000 2.372 22 G HA2 0.565 4.525 3.960 0.001 0.000 0.323 22 G HA3 0.565 4.525 3.960 0.001 0.000 0.323 22 G C -1.581 173.160 174.900 -0.265 0.000 1.152 22 G CA -0.598 44.240 45.100 -0.435 0.000 0.906 22 G HN 0.480 nan 8.290 nan 0.000 0.460 23 V N 3.085 122.807 119.914 -0.320 0.000 2.357 23 V HA 0.332 4.453 4.120 0.001 0.000 0.281 23 V C -0.932 175.058 176.094 -0.174 0.000 1.015 23 V CA -0.682 61.537 62.300 -0.135 0.000 0.827 23 V CB 0.588 32.380 31.823 -0.052 0.000 1.018 23 V HN 0.618 nan 8.190 nan 0.000 0.432 24 F N 2.572 122.512 119.950 -0.017 0.000 2.411 24 F HA 0.579 5.107 4.527 0.001 0.000 0.355 24 F C 0.837 176.688 175.800 0.085 0.000 1.117 24 F CA -0.219 57.825 58.000 0.073 0.000 1.139 24 F CB 1.627 40.617 39.000 -0.016 0.000 1.120 24 F HN 0.344 nan 8.300 nan 0.000 0.493 25 T N 4.049 118.807 114.554 0.341 0.000 2.847 25 T HA 0.484 4.835 4.350 0.001 0.000 0.291 25 T C -0.341 174.526 174.700 0.279 0.000 0.998 25 T CA -0.769 61.461 62.100 0.216 0.000 0.967 25 T CB 1.129 70.149 68.868 0.254 0.000 0.954 25 T HN 0.199 nan 8.240 nan 0.000 0.441 26 M N 3.301 122.932 119.600 0.051 0.000 2.233 26 M HA 0.583 5.064 4.480 0.001 0.000 0.355 26 M C -0.940 175.274 176.300 -0.143 0.000 1.191 26 M CA -0.684 54.656 55.300 0.067 0.000 1.101 26 M CB 0.194 32.787 32.600 -0.012 0.000 1.592 26 M HN 0.518 nan 8.290 nan 0.000 0.461 27 F N 1.679 121.470 119.950 -0.264 0.000 2.520 27 F HA 0.537 5.065 4.527 0.001 0.000 0.322 27 F C 0.112 175.742 175.800 -0.284 0.000 1.103 27 F CA -0.798 56.983 58.000 -0.365 0.000 0.926 27 F CB 1.622 40.028 39.000 -0.990 0.000 1.154 27 F HN 0.343 nan 8.300 nan 0.000 0.453 28 K N 4.536 125.016 120.400 0.133 0.000 2.307 28 K HA 0.490 4.811 4.320 0.001 0.000 0.263 28 K C -1.067 175.629 176.600 0.159 0.000 0.973 28 K CA -0.566 55.764 56.287 0.071 0.000 0.846 28 K CB 1.035 33.456 32.500 -0.133 0.000 1.100 28 K HN 0.690 nan 8.250 nan 0.000 0.438 29 L N 5.137 126.431 121.223 0.120 0.000 2.477 29 L HA 0.168 4.508 4.340 0.001 0.000 0.272 29 L C 0.909 177.844 176.870 0.109 0.000 1.157 29 L CA 0.043 54.919 54.840 0.060 0.000 0.889 29 L CB 0.359 42.352 42.059 -0.110 0.000 1.158 29 L HN 0.550 nan 8.230 nan 0.000 0.473 30 R N 4.336 124.927 120.500 0.152 0.000 2.641 30 R HA 0.082 4.423 4.340 0.001 0.000 0.269 30 R C -1.389 175.034 176.300 0.204 0.000 1.074 30 R CA -1.392 54.814 56.100 0.176 0.000 1.133 30 R CB 0.431 30.837 30.300 0.177 0.000 1.029 30 R HN 0.382 nan 8.270 nan 0.000 0.488 31 P HA -0.185 nan 4.420 nan 0.000 0.215 31 P C 0.255 177.662 177.300 0.177 0.000 1.157 31 P CA 1.332 64.525 63.100 0.156 0.000 0.868 31 P CB 0.010 31.776 31.700 0.109 0.000 0.788 32 D N -1.388 119.108 120.400 0.160 0.000 2.368 32 D HA -0.161 4.479 4.640 0.001 0.000 0.250 32 D C 1.261 177.673 176.300 0.187 0.000 1.142 32 D CA 0.079 54.160 54.000 0.136 0.000 0.925 32 D CB -1.109 39.752 40.800 0.101 0.000 0.896 32 D HN 0.433 nan 8.370 nan 0.000 0.525 33 W N 1.843 123.172 121.300 0.049 0.000 2.737 33 W HA 0.040 4.701 4.660 0.001 0.000 0.262 33 W C 0.384 176.921 176.519 0.031 0.000 1.282 33 W CA -0.058 57.314 57.345 0.045 0.000 1.386 33 W CB -0.095 29.406 29.460 0.068 0.000 1.099 33 W HN -0.125 nan 8.180 nan 0.000 0.621 34 N N 1.396 120.074 118.700 -0.037 0.000 2.521 34 N HA -0.074 4.667 4.740 0.001 0.000 0.188 34 N C 0.937 176.355 175.510 -0.153 0.000 1.146 34 N CA 0.793 53.754 53.050 -0.149 0.000 0.893 34 N CB -0.130 38.356 38.487 -0.001 0.000 0.975 34 N HN 0.328 nan 8.380 nan 0.000 0.451 35 K N 0.221 120.552 120.400 -0.115 0.000 2.374 35 K HA 0.216 4.536 4.320 0.001 0.000 0.202 35 K C -0.185 176.348 176.600 -0.112 0.000 1.040 35 K CA -0.090 56.145 56.287 -0.087 0.000 1.085 35 K CB 1.222 33.705 32.500 -0.029 0.000 0.873 35 K HN -0.132 nan 8.250 nan 0.000 0.539 36 V N 4.060 123.864 119.914 -0.184 0.000 2.508 36 V HA 0.096 4.217 4.120 0.001 0.000 0.281 36 V C -2.284 173.668 176.094 -0.238 0.000 1.041 36 V CA -1.821 60.362 62.300 -0.194 0.000 1.016 36 V CB 0.758 32.453 31.823 -0.214 0.000 0.984 36 V HN 0.077 nan 8.190 nan 0.000 0.478 37 P HA -0.014 nan 4.420 nan 0.000 0.263 37 P C -0.122 177.082 177.300 -0.161 0.000 1.195 37 P CA 0.063 63.082 63.100 -0.135 0.000 0.762 37 P CB 0.427 32.074 31.700 -0.088 0.000 0.799 38 V N 3.532 123.352 119.914 -0.156 0.000 2.456 38 V HA 0.149 4.270 4.120 0.001 0.000 0.247 38 V C 0.907 176.942 176.094 -0.099 0.000 1.056 38 V CA 2.045 64.260 62.300 -0.143 0.000 1.203 38 V CB -1.521 30.232 31.823 -0.116 0.000 1.185 38 V HN 0.859 nan 8.190 nan 0.000 0.477 39 A N 4.165 126.926 122.820 -0.098 0.000 3.512 39 A HA 0.030 4.350 4.320 0.001 0.000 0.183 39 A C 1.569 179.116 177.584 -0.062 0.000 1.313 39 A CA 0.520 52.518 52.037 -0.066 0.000 1.279 39 A CB -0.659 18.308 19.000 -0.056 0.000 0.987 39 A HN 0.572 nan 8.150 nan 0.000 0.455 40 E N 0.368 120.524 120.200 -0.073 0.000 2.160 40 E HA -0.158 4.192 4.350 0.001 0.000 0.195 40 E C 2.034 178.591 176.600 -0.071 0.000 0.991 40 E CA 1.442 57.805 56.400 -0.062 0.000 0.810 40 E CB -0.063 29.595 29.700 -0.069 0.000 0.742 40 E HN 0.534 nan 8.360 nan 0.000 0.466 41 R N -0.214 120.196 120.500 -0.150 0.000 2.090 41 R HA -0.012 4.329 4.340 0.001 0.000 0.228 41 R C 2.058 178.326 176.300 -0.053 0.000 1.110 41 R CA 0.853 56.831 56.100 -0.203 0.000 0.973 41 R CB 0.177 30.202 30.300 -0.458 0.000 0.869 41 R HN -0.069 nan 8.270 nan 0.000 0.440 42 K N -0.653 119.713 120.400 -0.056 0.000 2.366 42 K HA 0.035 4.356 4.320 0.001 0.000 0.198 42 K C 1.595 178.193 176.600 -0.004 0.000 1.044 42 K CA 0.911 57.185 56.287 -0.023 0.000 0.973 42 K CB 0.166 32.646 32.500 -0.034 0.000 0.767 42 K HN 0.246 nan 8.250 nan 0.000 0.475 43 G N 0.186 108.983 108.800 -0.004 0.000 3.042 43 G HA2 0.067 4.028 3.960 0.001 0.000 0.212 43 G HA3 0.067 4.028 3.960 0.001 0.000 0.212 43 G C 1.428 176.342 174.900 0.024 0.000 1.166 43 G CA 0.542 45.645 45.100 0.006 0.000 0.767 43 G HN 0.243 nan 8.290 nan 0.000 0.546 44 A N 1.088 123.939 122.820 0.053 0.000 1.972 44 A HA 0.286 4.607 4.320 0.001 0.000 0.219 44 A C 2.693 180.308 177.584 0.052 0.000 1.169 44 A CA 1.965 54.050 52.037 0.080 0.000 0.635 44 A CB -0.439 18.681 19.000 0.200 0.000 0.810 44 A HN 0.594 nan 8.150 nan 0.000 0.446 45 A N -0.487 122.358 122.820 0.042 0.000 1.929 45 A HA -0.056 4.265 4.320 0.001 0.000 0.216 45 A C 1.964 179.564 177.584 0.027 0.000 1.176 45 A CA 1.938 53.989 52.037 0.023 0.000 0.628 45 A CB -0.324 18.680 19.000 0.007 0.000 0.816 45 A HN 0.512 nan 8.150 nan 0.000 0.444 46 E N 0.152 120.367 120.200 0.024 0.000 2.112 46 E HA -0.131 4.220 4.350 0.001 0.000 0.190 46 E C 1.896 178.516 176.600 0.033 0.000 0.979 46 E CA 1.337 57.751 56.400 0.024 0.000 0.814 46 E CB -0.265 29.443 29.700 0.014 0.000 0.762 46 E HN 0.666 nan 8.360 nan 0.000 0.460 47 E N -0.367 119.851 120.200 0.030 0.000 2.085 47 E HA -0.182 4.168 4.350 0.001 0.000 0.194 47 E C 1.905 178.541 176.600 0.060 0.000 0.994 47 E CA 1.606 58.025 56.400 0.030 0.000 0.801 47 E CB 0.055 29.762 29.700 0.011 0.000 0.743 47 E HN 0.195 nan 8.360 nan 0.000 0.453 48 V N 1.196 121.163 119.914 0.087 0.000 2.407 48 V HA -0.234 3.886 4.120 0.001 0.000 0.248 48 V C 2.452 178.645 176.094 0.165 0.000 1.055 48 V CA 1.951 64.351 62.300 0.166 0.000 1.049 48 V CB -0.477 31.471 31.823 0.208 0.000 0.662 48 V HN 0.251 nan 8.190 nan 0.000 0.455 49 K N 0.130 120.592 120.400 0.103 0.000 2.025 49 K HA -0.187 4.134 4.320 0.001 0.000 0.207 49 K C 2.308 178.960 176.600 0.087 0.000 1.049 49 K CA 1.439 57.776 56.287 0.083 0.000 0.933 49 K CB -0.113 32.415 32.500 0.046 0.000 0.714 49 K HN 0.324 nan 8.250 nan 0.000 0.438 50 K N 0.439 120.883 120.400 0.074 0.000 2.147 50 K HA -0.155 4.166 4.320 0.001 0.000 0.205 50 K C 2.063 178.716 176.600 0.088 0.000 1.049 50 K CA 0.933 57.256 56.287 0.061 0.000 0.936 50 K CB -0.073 32.450 32.500 0.039 0.000 0.722 50 K HN 0.089 nan 8.250 nan 0.000 0.446 51 L N 1.008 122.315 121.223 0.140 0.000 2.109 51 L HA -0.054 4.286 4.340 0.001 0.000 0.207 51 L C 1.775 178.879 176.870 0.390 0.000 1.086 51 L CA 1.398 56.377 54.840 0.232 0.000 0.760 51 L CB -0.069 42.113 42.059 0.204 0.000 0.910 51 L HN 0.092 nan 8.230 nan 0.000 0.437 52 I N -0.777 119.984 120.570 0.318 0.000 2.353 52 I HA -0.200 3.971 4.170 0.001 0.000 0.248 52 I C 2.228 178.419 176.117 0.123 0.000 1.119 52 I CA 0.924 62.366 61.300 0.236 0.000 1.417 52 I CB -0.196 37.896 38.000 0.154 0.000 1.078 52 I HN 0.297 nan 8.210 nan 0.000 0.421 53 E N 0.741 120.997 120.200 0.094 0.000 2.150 53 E HA -0.238 4.113 4.350 0.001 0.000 0.193 53 E C 2.062 178.679 176.600 0.028 0.000 0.985 53 E CA 0.756 57.184 56.400 0.046 0.000 0.814 53 E CB -0.022 29.697 29.700 0.031 0.000 0.752 53 E HN 0.305 nan 8.360 nan 0.000 0.466 54 K N 0.590 121.005 120.400 0.025 0.000 2.283 54 K HA -0.121 4.199 4.320 0.001 0.000 0.202 54 K C 0.281 176.740 176.600 -0.235 0.000 1.048 54 K CA 1.019 57.250 56.287 -0.093 0.000 0.948 54 K CB 0.069 32.499 32.500 -0.116 0.000 0.742 54 K HN 0.212 nan 8.250 nan 0.000 0.458 55 H N -0.173 118.943 119.070 0.076 0.000 2.507 55 H HA 0.199 4.756 4.556 0.001 0.000 0.281 55 H C 0.640 175.956 175.328 -0.020 0.000 1.160 55 H CA -0.300 55.773 56.048 0.042 0.000 0.981 55 H CB 0.842 30.647 29.762 0.071 0.000 1.665 55 H HN 0.056 nan 8.280 nan 0.000 0.554 56 K N 0.345 120.775 120.400 0.050 0.000 2.074 56 K HA -0.159 4.162 4.320 0.001 0.000 0.209 56 K C 0.458 177.071 176.600 0.022 0.000 1.048 56 K CA 1.670 57.969 56.287 0.020 0.000 0.926 56 K CB 0.198 32.705 32.500 0.011 0.000 0.713 56 K HN 0.466 nan 8.250 nan 0.000 0.444 57 D N -0.845 119.580 120.400 0.042 0.000 2.369 57 D HA 0.021 4.661 4.640 0.001 0.000 0.211 57 D C 0.982 177.328 176.300 0.075 0.000 1.077 57 D CA 0.191 54.223 54.000 0.053 0.000 0.842 57 D CB 0.256 41.086 40.800 0.050 0.000 0.947 57 D HN 0.161 nan 8.370 nan 0.000 0.509 58 N N 0.463 119.218 118.700 0.092 0.000 2.420 58 N HA 0.006 4.746 4.740 0.001 0.000 0.185 58 N C 1.041 176.555 175.510 0.007 0.000 1.033 58 N CA 0.614 53.725 53.050 0.101 0.000 0.879 58 N CB 0.884 39.503 38.487 0.220 0.000 1.071 58 N HN 0.130 nan 8.380 nan 0.000 0.437 59 V N -1.472 118.398 119.914 -0.074 0.000 3.155 59 V HA 0.679 4.799 4.120 0.001 0.000 0.313 59 V C -0.845 175.114 176.094 -0.225 0.000 1.162 59 V CA -1.167 61.011 62.300 -0.203 0.000 1.048 59 V CB 2.174 33.775 31.823 -0.371 0.000 1.092 59 V HN -0.032 nan 8.190 nan 0.000 0.447 60 L N 1.444 122.513 121.223 -0.256 0.000 2.349 60 L HA 0.794 5.135 4.340 0.001 0.000 0.278 60 L C -0.751 175.961 176.870 -0.264 0.000 0.996 60 L CA -0.217 54.489 54.840 -0.223 0.000 0.825 60 L CB 1.644 43.598 42.059 -0.175 0.000 1.243 60 L HN 0.667 nan 8.230 nan 0.000 0.412 61 V N 3.807 123.569 119.914 -0.252 0.000 2.472 61 V HA 0.552 4.672 4.120 0.001 0.000 0.290 61 V C -0.682 175.339 176.094 -0.122 0.000 1.037 61 V CA -0.636 61.539 62.300 -0.208 0.000 0.908 61 V CB 1.569 33.249 31.823 -0.238 0.000 0.985 61 V HN 0.669 nan 8.190 nan 0.000 0.454 62 D N 3.521 123.862 120.400 -0.099 0.000 2.649 62 D HA 0.549 5.190 4.640 0.001 0.000 0.249 62 D C -1.233 174.796 176.300 -0.452 0.000 1.112 62 D CA -0.344 53.493 54.000 -0.271 0.000 0.850 62 D CB 2.871 43.559 40.800 -0.187 0.000 1.399 62 D HN 0.307 nan 8.370 nan 0.000 0.503 63 L N 3.353 124.146 121.223 -0.717 0.000 2.381 63 L HA 0.448 4.789 4.340 0.001 0.000 0.274 63 L C -1.779 174.562 176.870 -0.882 0.000 0.988 63 L CA -0.584 53.767 54.840 -0.814 0.000 0.824 63 L CB 1.011 42.673 42.059 -0.661 0.000 1.263 63 L HN 0.261 nan 8.230 nan 0.000 0.410 64 Y N 4.337 124.319 120.300 -0.531 0.000 2.524 64 Y HA 0.658 5.209 4.550 0.001 0.000 0.344 64 Y C -0.655 175.081 175.900 -0.273 0.000 1.012 64 Y CA -1.083 56.739 58.100 -0.464 0.000 1.068 64 Y CB 1.887 39.834 38.460 -0.855 0.000 1.249 64 Y HN 0.495 nan 8.280 nan 0.000 0.468 65 L N 1.975 123.254 121.223 0.093 0.000 2.280 65 L HA 0.478 4.819 4.340 0.001 0.000 0.287 65 L C 0.565 177.543 176.870 0.179 0.000 1.023 65 L CA 0.136 55.057 54.840 0.136 0.000 0.819 65 L CB 1.106 43.244 42.059 0.132 0.000 1.212 65 L HN 0.886 nan 8.230 nan 0.000 0.420 66 T N 0.478 115.154 114.554 0.203 0.000 2.975 66 T HA 0.197 4.548 4.350 0.001 0.000 0.257 66 T C 0.949 175.726 174.700 0.129 0.000 1.003 66 T CA -0.312 61.905 62.100 0.194 0.000 0.932 66 T CB -0.174 68.847 68.868 0.255 0.000 1.087 66 T HN 0.491 nan 8.240 nan 0.000 0.512 67 R N 1.396 121.971 120.500 0.125 0.000 2.494 67 R HA 0.326 4.667 4.340 0.001 0.000 0.291 67 R C 1.521 177.865 176.300 0.073 0.000 0.953 67 R CA 1.672 57.826 56.100 0.090 0.000 1.098 67 R CB -0.557 29.801 30.300 0.096 0.000 0.911 67 R HN 0.525 nan 8.270 nan 0.000 0.407 68 G N 3.132 111.963 108.800 0.051 0.000 2.199 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.254 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.254 68 G C 0.415 175.337 174.900 0.036 0.000 0.982 68 G CA 0.325 45.451 45.100 0.043 0.000 0.632 68 G HN 0.567 nan 8.290 nan 0.000 0.529 69 L N -0.595 120.653 121.223 0.041 0.000 2.920 69 L HA 0.430 4.770 4.340 0.001 0.000 0.257 69 L C 0.086 176.961 176.870 0.009 0.000 1.150 69 L CA 0.110 54.967 54.840 0.028 0.000 0.959 69 L CB 0.535 42.623 42.059 0.049 0.000 1.321 69 L HN 0.049 nan 8.230 nan 0.000 0.555 70 E N -0.559 119.645 120.200 0.007 0.000 2.290 70 E HA 0.261 4.612 4.350 0.001 0.000 0.274 70 E C 0.042 176.611 176.600 -0.052 0.000 0.889 70 E CA -0.120 56.268 56.400 -0.021 0.000 0.760 70 E CB 2.168 31.861 29.700 -0.011 0.000 1.206 70 E HN -0.147 nan 8.360 nan 0.000 0.419 71 T N 0.983 115.493 114.554 -0.074 0.000 2.737 71 T HA -0.113 4.238 4.350 0.001 0.000 0.265 71 T C 0.943 175.518 174.700 -0.209 0.000 1.038 71 T CA 1.287 63.323 62.100 -0.107 0.000 1.144 71 T CB -0.070 68.746 68.868 -0.086 0.000 0.866 71 T HN 0.347 nan 8.240 nan 0.000 0.434 72 N N 1.543 120.103 118.700 -0.232 0.000 2.378 72 N HA 0.264 5.005 4.740 0.001 0.000 0.243 72 N C -0.582 174.714 175.510 -0.357 0.000 1.137 72 N CA -0.354 52.434 53.050 -0.436 0.000 0.862 72 N CB 0.392 38.733 38.487 -0.243 0.000 1.116 72 N HN 0.376 nan 8.380 nan 0.000 0.499 73 S N -2.159 113.410 115.700 -0.218 0.000 2.578 73 S HA 0.295 4.765 4.470 0.001 0.000 0.272 73 S C -0.833 173.758 174.600 -0.015 0.000 1.145 73 S CA -0.867 57.271 58.200 -0.103 0.000 0.835 73 S CB 1.733 64.926 63.200 -0.012 0.000 1.104 73 S HN -0.137 nan 8.310 nan 0.000 0.458 74 D N -0.152 120.271 120.400 0.039 0.000 2.531 74 D HA 0.320 4.961 4.640 0.001 0.000 0.263 74 D C 0.177 176.652 176.300 0.291 0.000 1.057 74 D CA 0.998 55.091 54.000 0.155 0.000 0.909 74 D CB 0.498 41.415 40.800 0.194 0.000 1.236 74 D HN 0.569 nan 8.370 nan 0.000 0.494 75 F N 0.299 120.317 119.950 0.114 0.000 2.664 75 F HA 0.671 5.198 4.527 0.001 0.000 0.317 75 F C -1.308 174.638 175.800 0.244 0.000 1.108 75 F CA -1.872 56.166 58.000 0.063 0.000 0.957 75 F CB 0.963 39.890 39.000 -0.121 0.000 1.365 75 F HN -0.206 nan 8.300 nan 0.000 0.475 76 F N -0.561 119.476 119.950 0.144 0.000 2.631 76 F HA 0.816 5.343 4.527 0.001 0.000 0.308 76 F C -2.222 173.670 175.800 0.153 0.000 1.097 76 F CA -1.803 56.287 58.000 0.150 0.000 0.952 76 F CB 1.375 40.483 39.000 0.181 0.000 1.307 76 F HN 0.441 nan 8.300 nan 0.000 0.450 77 F N 1.916 122.133 119.950 0.446 0.000 2.397 77 F HA 0.620 5.147 4.527 0.001 0.000 0.331 77 F C 0.235 176.205 175.800 0.282 0.000 1.090 77 F CA -0.611 57.535 58.000 0.243 0.000 1.065 77 F CB 1.748 40.814 39.000 0.109 0.000 1.184 77 F HN 0.598 nan 8.300 nan 0.000 0.499 78 R N 4.124 124.809 120.500 0.309 0.000 2.388 78 R HA 0.466 4.807 4.340 0.001 0.000 0.314 78 R C -1.583 174.609 176.300 -0.180 0.000 0.959 78 R CA -0.540 55.470 56.100 -0.149 0.000 0.851 78 R CB 0.488 30.660 30.300 -0.214 0.000 1.168 78 R HN 0.494 nan 8.270 nan 0.000 0.472 79 I N 3.196 123.610 120.570 -0.259 0.000 2.428 79 I HA 0.315 4.485 4.170 0.001 0.000 0.296 79 I C -0.322 175.632 176.117 -0.272 0.000 0.985 79 I CA -0.880 60.274 61.300 -0.243 0.000 1.260 79 I CB 1.544 39.431 38.000 -0.189 0.000 1.389 79 I HN 0.624 nan 8.210 nan 0.000 0.484 80 N N 3.591 122.156 118.700 -0.225 0.000 2.314 80 N HA 0.768 5.509 4.740 0.001 0.000 0.294 80 N C -1.030 174.373 175.510 -0.178 0.000 1.029 80 N CA -0.416 52.532 53.050 -0.171 0.000 0.845 80 N CB 2.437 40.840 38.487 -0.140 0.000 1.321 80 N HN 0.797 nan 8.380 nan 0.000 0.481 81 A N 0.957 123.713 122.820 -0.106 0.000 2.572 81 A HA 0.410 4.730 4.320 0.001 0.000 0.295 81 A C -0.854 176.739 177.584 0.015 0.000 1.072 81 A CA -0.531 51.450 52.037 -0.094 0.000 0.691 81 A CB 0.489 19.481 19.000 -0.014 0.000 1.291 81 A HN 0.708 nan 8.150 nan 0.000 0.404 82 Y N 0.151 120.534 120.300 0.138 0.000 2.439 82 Y HA 0.071 4.621 4.550 0.001 0.000 0.292 82 Y C 0.598 176.684 175.900 0.309 0.000 1.130 82 Y CA 1.284 59.486 58.100 0.170 0.000 1.254 82 Y CB 0.384 38.900 38.460 0.094 0.000 1.000 82 Y HN 0.610 nan 8.280 nan 0.000 0.554 83 D N -0.726 119.890 120.400 0.360 0.000 2.481 83 D HA 0.155 4.796 4.640 0.001 0.000 0.246 83 D C 0.660 176.962 176.300 0.005 0.000 1.109 83 D CA -0.343 53.781 54.000 0.207 0.000 0.845 83 D CB 1.523 42.402 40.800 0.132 0.000 1.160 83 D HN -0.021 nan 8.370 nan 0.000 0.534 84 L N 4.495 125.498 121.223 -0.366 0.000 2.079 84 L HA -0.085 4.256 4.340 0.001 0.000 0.210 84 L C 1.982 178.724 176.870 -0.213 0.000 1.081 84 L CA 2.379 56.933 54.840 -0.477 0.000 0.752 84 L CB -0.479 41.054 42.059 -0.876 0.000 0.896 84 L HN 0.535 nan 8.230 nan 0.000 0.433 85 A N -0.474 122.251 122.820 -0.158 0.000 1.892 85 A HA -0.301 4.020 4.320 0.001 0.000 0.218 85 A C 2.337 179.898 177.584 -0.039 0.000 1.188 85 A CA 2.322 54.312 52.037 -0.079 0.000 0.631 85 A CB -0.579 18.393 19.000 -0.047 0.000 0.822 85 A HN 0.554 nan 8.150 nan 0.000 0.447 86 K N -0.520 119.870 120.400 -0.017 0.000 2.148 86 K HA 0.011 4.332 4.320 0.001 0.000 0.204 86 K C 2.278 178.864 176.600 -0.024 0.000 1.050 86 K CA 0.953 57.242 56.287 0.004 0.000 0.942 86 K CB -0.290 32.232 32.500 0.037 0.000 0.724 86 K HN 0.465 nan 8.250 nan 0.000 0.446 87 A N 1.506 124.303 122.820 -0.038 0.000 1.898 87 A HA -0.247 4.074 4.320 0.001 0.000 0.216 87 A C 2.186 179.766 177.584 -0.007 0.000 1.181 87 A CA 1.472 53.487 52.037 -0.036 0.000 0.620 87 A CB -0.535 18.435 19.000 -0.051 0.000 0.819 87 A HN 0.360 nan 8.150 nan 0.000 0.442 88 Q N -0.628 119.153 119.800 -0.031 0.000 2.045 88 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 88 Q C 2.069 178.059 176.000 -0.017 0.000 0.991 88 Q CA 2.569 58.358 55.803 -0.024 0.000 0.851 88 Q CB -0.493 28.221 28.738 -0.039 0.000 0.911 88 Q HN 0.558 nan 8.270 nan 0.000 0.418 89 T N 0.715 115.259 114.554 -0.017 0.000 2.653 89 T HA -0.219 4.132 4.350 0.001 0.000 0.268 89 T C 1.294 175.952 174.700 -0.070 0.000 1.035 89 T CA 1.608 63.697 62.100 -0.017 0.000 1.154 89 T CB -0.569 68.312 68.868 0.022 0.000 0.862 89 T HN 0.396 nan 8.240 nan 0.000 0.441 90 F N 1.452 121.232 119.950 -0.283 0.000 2.069 90 F HA -0.142 4.386 4.527 0.002 0.000 0.298 90 F C 2.212 177.895 175.800 -0.194 0.000 1.113 90 F CA 1.326 59.094 58.000 -0.385 0.000 1.214 90 F CB -0.335 38.378 39.000 -0.478 0.000 0.978 90 F HN -0.014 nan 8.300 nan 0.000 0.474 91 M N 0.203 119.744 119.600 -0.099 0.000 2.106 91 M HA -0.221 4.260 4.480 0.001 0.000 0.259 91 M C 2.329 178.575 176.300 -0.090 0.000 1.068 91 M CA 1.566 56.798 55.300 -0.114 0.000 1.100 91 M CB -1.482 31.140 32.600 0.037 0.000 1.351 91 M HN 0.178 nan 8.290 nan 0.000 0.404 92 R N -0.115 120.339 120.500 -0.076 0.000 2.115 92 R HA -0.109 4.232 4.340 0.001 0.000 0.230 92 R C 1.924 178.177 176.300 -0.079 0.000 1.111 92 R CA 1.184 57.261 56.100 -0.039 0.000 0.976 92 R CB 0.068 30.351 30.300 -0.027 0.000 0.870 92 R HN 0.465 nan 8.270 nan 0.000 0.445 93 E N -0.903 119.200 120.200 -0.162 0.000 2.299 93 E HA -0.140 4.211 4.350 0.001 0.000 0.193 93 E C 1.366 177.828 176.600 -0.229 0.000 0.998 93 E CA 0.469 56.772 56.400 -0.162 0.000 0.851 93 E CB 0.022 29.663 29.700 -0.098 0.000 0.795 93 E HN 0.272 nan 8.360 nan 0.000 0.492 94 F N 1.845 121.488 119.950 -0.511 0.000 2.146 94 F HA -0.103 4.425 4.527 0.001 0.000 0.298 94 F C 1.953 177.625 175.800 -0.212 0.000 1.096 94 F CA 1.342 59.067 58.000 -0.458 0.000 1.275 94 F CB 0.142 38.735 39.000 -0.679 0.000 1.008 94 F HN -0.218 nan 8.300 nan 0.000 0.480 95 R N -0.566 119.864 120.500 -0.116 0.000 2.285 95 R HA -0.027 4.314 4.340 0.001 0.000 0.213 95 R C 1.825 178.034 176.300 -0.150 0.000 1.068 95 R CA 0.964 57.013 56.100 -0.086 0.000 1.004 95 R CB -0.404 29.976 30.300 0.134 0.000 0.873 95 R HN 0.184 nan 8.270 nan 0.000 0.467 96 S N -0.267 115.333 115.700 -0.167 0.000 2.575 96 S HA 0.042 4.513 4.470 0.001 0.000 0.215 96 S C 0.565 175.067 174.600 -0.163 0.000 0.966 96 S CA 0.063 58.188 58.200 -0.125 0.000 0.911 96 S CB 0.479 63.630 63.200 -0.081 0.000 0.780 96 S HN 0.179 nan 8.310 nan 0.000 0.514 97 T N 1.097 115.475 114.554 -0.293 0.000 2.816 97 T HA 0.139 4.490 4.350 0.001 0.000 0.282 97 T C 1.517 176.072 174.700 -0.241 0.000 0.993 97 T CA -0.020 61.901 62.100 -0.298 0.000 0.994 97 T CB 1.009 69.587 68.868 -0.483 0.000 1.025 97 T HN 0.134 nan 8.240 nan 0.000 0.529 98 T N 1.780 116.254 114.554 -0.133 0.000 2.788 98 T HA -0.098 4.252 4.350 0.001 0.000 0.268 98 T C 2.084 176.803 174.700 0.031 0.000 1.044 98 T CA 1.378 63.471 62.100 -0.012 0.000 1.139 98 T CB -0.226 68.674 68.868 0.054 0.000 0.867 98 T HN 0.470 nan 8.240 nan 0.000 0.454 99 V N 1.476 121.319 119.914 -0.119 0.000 2.307 99 V HA -0.014 4.107 4.120 0.001 0.000 0.245 99 V C 2.934 178.846 176.094 -0.304 0.000 1.045 99 V CA 1.796 63.943 62.300 -0.255 0.000 1.024 99 V CB -1.551 30.078 31.823 -0.324 0.000 0.651 99 V HN 0.544 nan 8.190 nan 0.000 0.449 100 G N -0.227 108.180 108.800 -0.655 0.000 2.432 100 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 100 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 100 G C 1.647 176.467 174.900 -0.133 0.000 1.135 100 G CA 0.661 45.413 45.100 -0.581 0.000 0.767 100 G HN 0.486 nan 8.290 nan 0.000 0.550 101 K N -0.057 120.281 120.400 -0.105 0.000 2.211 101 K HA -0.016 4.305 4.320 0.001 0.000 0.203 101 K C 1.208 177.855 176.600 0.078 0.000 1.050 101 K CA 0.955 57.244 56.287 0.004 0.000 0.945 101 K CB -0.041 32.466 32.500 0.012 0.000 0.732 101 K HN 0.310 nan 8.250 nan 0.000 0.451 102 N N -0.394 118.367 118.700 0.101 0.000 2.238 102 N HA 0.132 4.872 4.740 0.001 0.000 0.222 102 N C -1.039 174.556 175.510 0.140 0.000 1.133 102 N CA -0.375 52.781 53.050 0.175 0.000 0.854 102 N CB 1.335 40.051 38.487 0.382 0.000 1.041 102 N HN 0.027 nan 8.380 nan 0.000 0.510 103 A N 0.177 123.105 122.820 0.180 0.000 2.449 103 A HA 0.453 4.774 4.320 0.001 0.000 0.302 103 A C -1.478 176.302 177.584 0.326 0.000 1.048 103 A CA -0.796 51.409 52.037 0.279 0.000 0.708 103 A CB 1.312 20.558 19.000 0.409 0.000 1.274 103 A HN -0.021 nan 8.150 nan 0.000 0.410 104 D N 1.334 121.895 120.400 0.269 0.000 2.210 104 D HA 0.376 5.016 4.640 0.001 0.000 0.249 104 D C 0.150 176.507 176.300 0.096 0.000 1.078 104 D CA 0.044 54.146 54.000 0.170 0.000 0.875 104 D CB 1.807 42.699 40.800 0.153 0.000 1.175 104 D HN 0.205 nan 8.370 nan 0.000 0.440 105 V N 2.825 122.636 119.914 -0.172 0.000 2.655 105 V HA -0.031 4.090 4.120 0.001 0.000 0.300 105 V C 0.747 176.703 176.094 -0.230 0.000 1.044 105 V CA 0.512 62.561 62.300 -0.419 0.000 1.095 105 V CB 0.492 32.037 31.823 -0.463 0.000 0.952 105 V HN 0.538 nan 8.190 nan 0.000 0.485 106 F N 0.820 120.618 119.950 -0.253 0.000 2.740 106 F HA 0.375 4.902 4.527 0.001 0.000 0.304 106 F C 1.110 176.829 175.800 -0.135 0.000 1.098 106 F CA 0.129 58.041 58.000 -0.148 0.000 1.258 106 F CB 0.807 39.745 39.000 -0.105 0.000 1.061 106 F HN 0.400 nan 8.300 nan 0.000 0.598 107 E N -0.312 119.881 120.200 -0.012 0.000 2.366 107 E HA 0.471 4.822 4.350 0.001 0.000 0.278 107 E C -1.212 175.347 176.600 -0.068 0.000 0.923 107 E CA -0.237 56.138 56.400 -0.041 0.000 0.761 107 E CB 2.652 32.334 29.700 -0.031 0.000 1.231 107 E HN -0.163 nan 8.360 nan 0.000 0.443 108 T N 1.702 116.229 114.554 -0.045 0.000 2.956 108 T HA 0.587 4.938 4.350 0.001 0.000 0.312 108 T C -0.708 174.001 174.700 0.014 0.000 1.151 108 T CA -0.611 61.483 62.100 -0.011 0.000 1.024 108 T CB 1.004 69.850 68.868 -0.037 0.000 1.140 108 T HN 0.240 nan 8.240 nan 0.000 0.473 109 L N 2.294 123.560 121.223 0.072 0.000 2.482 109 L HA 0.629 4.969 4.340 0.001 0.000 0.269 109 L C -0.883 176.065 176.870 0.130 0.000 0.967 109 L CA -1.002 53.885 54.840 0.078 0.000 0.851 109 L CB 1.966 44.045 42.059 0.033 0.000 1.242 109 L HN 0.398 nan 8.230 nan 0.000 0.404 110 V N 1.546 121.512 119.914 0.087 0.000 2.483 110 V HA 0.947 5.068 4.120 0.001 0.000 0.295 110 V C 0.440 176.616 176.094 0.137 0.000 1.035 110 V CA -0.363 61.997 62.300 0.099 0.000 0.896 110 V CB 1.622 33.484 31.823 0.066 0.000 0.986 110 V HN 0.861 nan 8.190 nan 0.000 0.447 111 G N 1.765 110.674 108.800 0.183 0.000 2.692 111 G HA2 0.610 4.571 3.960 0.001 0.000 0.291 111 G HA3 0.610 4.571 3.960 0.001 0.000 0.291 111 G C -1.974 173.134 174.900 0.347 0.000 1.423 111 G CA -0.554 44.701 45.100 0.257 0.000 0.843 111 G HN 0.631 nan 8.290 nan 0.000 0.486 112 V N -0.324 119.779 119.914 0.316 0.000 2.815 112 V HA 0.775 4.896 4.120 0.001 0.000 0.314 112 V C 0.250 176.497 176.094 0.256 0.000 1.064 112 V CA -0.442 61.925 62.300 0.112 0.000 0.952 112 V CB 2.260 33.956 31.823 -0.212 0.000 1.020 112 V HN 0.845 nan 8.190 nan 0.000 0.439 113 T N 5.833 120.468 114.554 0.135 0.000 2.897 113 T HA 0.474 4.825 4.350 0.001 0.000 0.294 113 T C -0.498 174.237 174.700 0.058 0.000 1.004 113 T CA -0.164 62.007 62.100 0.118 0.000 1.106 113 T CB 0.387 69.261 68.868 0.009 0.000 0.949 113 T HN 0.699 nan 8.240 nan 0.000 0.520 114 K N 2.870 123.319 120.400 0.082 0.000 2.480 114 K HA 0.539 4.860 4.320 0.001 0.000 0.258 114 K C -2.502 174.079 176.600 -0.032 0.000 0.990 114 K CA -1.866 54.376 56.287 -0.075 0.000 0.857 114 K CB 1.184 33.484 32.500 -0.334 0.000 1.384 114 K HN 0.316 nan 8.250 nan 0.000 0.446 115 P HA 0.045 nan 4.420 nan 0.000 0.272 115 P C -0.650 176.642 177.300 -0.013 0.000 1.248 115 P CA -0.315 62.770 63.100 -0.025 0.000 0.799 115 P CB 0.385 32.063 31.700 -0.037 0.000 0.997 116 L N 1.817 123.043 121.223 0.005 0.000 2.410 116 L HA 0.067 4.408 4.340 0.001 0.000 0.273 116 L C 1.476 178.325 176.870 -0.034 0.000 1.152 116 L CA 0.061 54.914 54.840 0.022 0.000 0.855 116 L CB 0.113 42.197 42.059 0.041 0.000 1.129 116 L HN 0.327 nan 8.230 nan 0.000 0.463 117 N N 1.579 120.235 118.700 -0.073 0.000 2.402 117 N HA -0.038 4.703 4.740 0.001 0.000 0.174 117 N C 0.803 176.049 175.510 -0.441 0.000 1.027 117 N CA 1.126 53.990 53.050 -0.310 0.000 0.891 117 N CB 0.271 38.485 38.487 -0.454 0.000 1.016 117 N HN 0.541 nan 8.380 nan 0.000 0.439 118 Y N -0.118 120.213 120.300 0.053 0.000 2.886 118 Y HA 0.363 4.913 4.550 0.001 0.000 0.244 118 Y C 0.796 176.716 175.900 0.035 0.000 1.017 118 Y CA -0.293 57.831 58.100 0.041 0.000 1.389 118 Y CB 0.375 38.861 38.460 0.043 0.000 1.477 118 Y HN -0.176 nan 8.280 nan 0.000 0.466 119 I N 2.546 123.242 120.570 0.210 0.000 2.293 119 I HA 0.146 4.317 4.170 0.001 0.000 0.280 119 I C 0.420 176.590 176.117 0.089 0.000 1.075 119 I CA -0.125 61.254 61.300 0.131 0.000 1.702 119 I CB -1.866 36.207 38.000 0.122 0.000 1.477 119 I HN 0.117 nan 8.210 nan 0.000 0.733 120 S N 1.421 117.163 115.700 0.070 0.000 2.713 120 S HA 0.350 4.821 4.470 0.001 0.000 0.283 120 S C 1.128 175.751 174.600 0.039 0.000 1.161 120 S CA -0.700 57.526 58.200 0.044 0.000 0.999 120 S CB 2.354 65.569 63.200 0.024 0.000 1.039 120 S HN 0.432 nan 8.310 nan 0.000 0.548 121 K N 0.078 120.496 120.400 0.030 0.000 2.211 121 K HA -0.151 4.170 4.320 0.001 0.000 0.204 121 K C 0.717 177.331 176.600 0.023 0.000 1.047 121 K CA 1.838 58.141 56.287 0.026 0.000 0.935 121 K CB -0.259 32.254 32.500 0.021 0.000 0.728 121 K HN 0.630 nan 8.250 nan 0.000 0.452 122 D N 0.039 120.451 120.400 0.019 0.000 2.162 122 D HA -0.051 4.590 4.640 0.001 0.000 0.205 122 D C 1.553 177.865 176.300 0.021 0.000 0.964 122 D CA 1.073 55.083 54.000 0.016 0.000 0.847 122 D CB 0.187 40.993 40.800 0.009 0.000 0.988 122 D HN 0.174 nan 8.370 nan 0.000 0.480 123 K N -0.398 120.019 120.400 0.029 0.000 2.166 123 K HA 0.117 4.438 4.320 0.001 0.000 0.201 123 K C 0.556 177.186 176.600 0.049 0.000 1.052 123 K CA 0.410 56.721 56.287 0.039 0.000 0.969 123 K CB 0.463 32.993 32.500 0.050 0.000 0.761 123 K HN -0.154 nan 8.250 nan 0.000 0.459 124 S N 0.672 116.403 115.700 0.052 0.000 2.317 124 S HA 0.227 4.698 4.470 0.001 0.000 0.144 124 S C -2.337 172.290 174.600 0.045 0.000 1.660 124 S CA -1.481 56.750 58.200 0.053 0.000 1.273 124 S CB 0.628 63.870 63.200 0.070 0.000 1.330 124 S HN -0.086 nan 8.310 nan 0.000 0.395 125 P HA -0.062 nan 4.420 nan 0.000 0.215 125 P C 1.712 179.031 177.300 0.032 0.000 1.157 125 P CA 1.640 64.758 63.100 0.031 0.000 0.874 125 P CB -0.259 31.455 31.700 0.024 0.000 0.790 126 G N 0.268 109.086 108.800 0.030 0.000 2.446 126 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 126 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 126 G C 1.660 176.581 174.900 0.034 0.000 1.168 126 G CA 0.749 45.866 45.100 0.028 0.000 0.771 126 G HN 0.232 nan 8.290 nan 0.000 0.551 127 L N 0.601 121.848 121.223 0.041 0.000 2.217 127 L HA -0.020 4.321 4.340 0.001 0.000 0.211 127 L C 2.620 179.522 176.870 0.054 0.000 1.107 127 L CA 0.717 55.586 54.840 0.049 0.000 0.783 127 L CB -0.364 41.730 42.059 0.058 0.000 0.919 127 L HN 0.286 nan 8.230 nan 0.000 0.442 128 N N 0.637 119.368 118.700 0.052 0.000 2.084 128 N HA -0.214 4.526 4.740 0.001 0.000 0.190 128 N C 1.897 177.434 175.510 0.046 0.000 1.030 128 N CA 1.502 54.583 53.050 0.053 0.000 0.849 128 N CB 0.153 38.669 38.487 0.047 0.000 1.012 128 N HN 0.336 nan 8.380 nan 0.000 0.423 129 A N 0.718 123.561 122.820 0.039 0.000 1.858 129 A HA -0.028 4.293 4.320 0.001 0.000 0.216 129 A C 2.386 179.991 177.584 0.036 0.000 1.190 129 A CA 2.007 54.064 52.037 0.034 0.000 0.617 129 A CB -1.531 17.485 19.000 0.028 0.000 0.827 129 A HN 0.479 nan 8.150 nan 0.000 0.443 130 G N 0.013 108.835 108.800 0.036 0.000 2.513 130 G HA2 -0.270 3.691 3.960 0.001 0.000 0.219 130 G HA3 -0.270 3.691 3.960 0.001 0.000 0.219 130 G C 1.517 176.445 174.900 0.046 0.000 1.160 130 G CA 1.523 46.645 45.100 0.036 0.000 0.767 130 G HN 0.570 nan 8.290 nan 0.000 0.571 131 L N 1.697 122.953 121.223 0.056 0.000 1.961 131 L HA -0.013 4.328 4.340 0.001 0.000 0.210 131 L C 2.741 179.649 176.870 0.064 0.000 1.072 131 L CA 2.818 57.700 54.840 0.069 0.000 0.749 131 L CB -0.919 41.186 42.059 0.077 0.000 0.889 131 L HN 0.292 nan 8.230 nan 0.000 0.432 132 S N -0.978 114.756 115.700 0.056 0.000 2.954 132 S HA 0.045 4.515 4.470 0.001 0.000 0.234 132 S C 0.525 175.152 174.600 0.046 0.000 0.978 132 S CA 0.186 58.416 58.200 0.051 0.000 1.045 132 S CB -1.362 61.864 63.200 0.045 0.000 0.807 132 S HN 0.657 nan 8.310 nan 0.000 0.508 133 S N -0.652 115.075 115.700 0.046 0.000 2.605 133 S HA 0.741 5.211 4.470 0.001 0.000 0.142 133 S C -0.422 174.199 174.600 0.036 0.000 1.452 133 S CA -0.137 58.086 58.200 0.038 0.000 1.240 133 S CB 0.166 63.384 63.200 0.030 0.000 1.538 133 S HN 1.446 nan 8.310 nan 0.000 0.394 134 A N 0.698 123.545 122.820 0.044 0.000 2.574 134 A HA 0.747 5.068 4.320 0.001 0.000 0.298 134 A C -0.545 177.077 177.584 0.062 0.000 0.987 134 A CA -0.084 51.978 52.037 0.040 0.000 0.678 134 A CB 0.542 19.560 19.000 0.029 0.000 1.296 134 A HN 1.418 nan 8.150 nan 0.000 0.420 135 T N -0.255 114.337 114.554 0.064 0.000 2.900 135 T HA 0.575 4.926 4.350 0.001 0.000 0.303 135 T C -0.763 174.010 174.700 0.121 0.000 1.142 135 T CA -0.342 61.819 62.100 0.103 0.000 1.007 135 T CB 1.011 69.933 68.868 0.090 0.000 1.156 135 T HN 1.544 nan 8.240 nan 0.000 0.490 136 Y N 3.002 123.336 120.300 0.056 0.000 2.805 136 Y HA 0.366 4.917 4.550 0.001 0.000 0.331 136 Y C 0.542 176.470 175.900 0.047 0.000 1.241 136 Y CA 1.018 59.154 58.100 0.061 0.000 1.546 136 Y CB 0.156 38.659 38.460 0.071 0.000 1.248 136 Y HN 0.715 nan 8.280 nan 0.000 0.559 137 S N 3.502 118.883 115.700 -0.531 0.000 2.766 137 S HA 0.741 5.212 4.470 0.001 0.000 0.307 137 S C 0.293 174.602 174.600 -0.485 0.000 1.121 137 S CA -0.268 57.713 58.200 -0.365 0.000 0.980 137 S CB 1.031 64.108 63.200 -0.205 0.000 1.159 137 S HN 1.387 nan 8.310 nan 0.000 0.546 138 G N 2.087 110.772 108.800 -0.192 0.000 2.591 138 G HA2 -0.201 3.760 3.960 0.001 0.000 0.278 138 G HA3 -0.201 3.760 3.960 0.001 0.000 0.278 138 G C -2.748 172.149 174.900 -0.005 0.000 1.293 138 G CA -0.400 44.638 45.100 -0.103 0.000 0.930 138 G HN 0.606 nan 8.290 nan 0.000 0.562 139 P HA 0.499 nan 4.420 nan 0.000 0.271 139 P C 0.123 177.530 177.300 0.179 0.000 1.218 139 P CA 0.507 63.659 63.100 0.086 0.000 0.780 139 P CB 0.490 32.222 31.700 0.053 0.000 0.901 140 A N 4.893 127.787 122.820 0.124 0.000 2.545 140 A HA 0.222 4.543 4.320 0.001 0.000 0.253 140 A C -1.684 175.931 177.584 0.052 0.000 1.074 140 A CA -0.825 51.271 52.037 0.098 0.000 0.760 140 A CB -1.440 17.578 19.000 0.030 0.000 1.005 140 A HN 0.444 nan 8.150 nan 0.000 0.506 141 P HA 0.008 nan 4.420 nan 0.000 0.261 141 P C 0.292 177.529 177.300 -0.106 0.000 1.173 141 P CA 0.306 63.418 63.100 0.020 0.000 0.760 141 P CB 0.545 32.226 31.700 -0.032 0.000 0.783 142 R N 1.637 122.001 120.500 -0.226 0.000 2.189 142 R HA 0.081 4.422 4.340 0.001 0.000 0.203 142 R C 0.145 176.122 176.300 -0.539 0.000 1.012 142 R CA 0.717 56.515 56.100 -0.503 0.000 1.015 142 R CB 0.113 29.915 30.300 -0.830 0.000 0.938 142 R HN 0.512 nan 8.270 nan 0.000 0.472 143 Y N -0.976 119.283 120.300 -0.069 0.000 2.429 143 Y HA 0.426 4.977 4.550 0.001 0.000 0.342 143 Y C -0.223 175.597 175.900 -0.133 0.000 1.004 143 Y CA -1.114 56.931 58.100 -0.093 0.000 1.075 143 Y CB 1.775 40.165 38.460 -0.116 0.000 1.214 143 Y HN -0.358 nan 8.280 nan 0.000 0.455 144 V N 5.159 125.087 119.914 0.024 0.000 2.628 144 V HA 0.658 4.778 4.120 0.001 0.000 0.306 144 V C -1.097 174.900 176.094 -0.162 0.000 1.045 144 V CA -0.793 61.417 62.300 -0.149 0.000 0.905 144 V CB 1.327 32.987 31.823 -0.272 0.000 0.997 144 V HN 0.623 nan 8.190 nan 0.000 0.436 145 I N 6.383 126.796 120.570 -0.262 0.000 2.533 145 I HA 0.529 4.700 4.170 0.001 0.000 0.290 145 I C -0.797 175.239 176.117 -0.135 0.000 1.056 145 I CA -0.776 60.390 61.300 -0.223 0.000 1.057 145 I CB 1.659 39.412 38.000 -0.412 0.000 1.240 145 I HN 0.242 nan 8.210 nan 0.000 0.423 146 V N 6.999 126.812 119.914 -0.168 0.000 2.487 146 V HA 0.525 4.646 4.120 0.001 0.000 0.298 146 V C -0.207 175.775 176.094 -0.186 0.000 1.028 146 V CA -0.366 61.802 62.300 -0.220 0.000 0.860 146 V CB 2.579 34.159 31.823 -0.405 0.000 0.991 146 V HN 0.520 nan 8.190 nan 0.000 0.427 147 I N 7.751 128.258 120.570 -0.105 0.000 2.439 147 I HA 0.403 4.574 4.170 0.001 0.000 0.283 147 I C -2.535 173.526 176.117 -0.092 0.000 1.023 147 I CA -1.905 59.336 61.300 -0.099 0.000 1.100 147 I CB 2.828 40.782 38.000 -0.077 0.000 1.238 147 I HN 0.427 nan 8.210 nan 0.000 0.445 148 P HA 0.258 nan 4.420 nan 0.000 0.286 148 P C -0.854 176.468 177.300 0.037 0.000 1.269 148 P CA -0.270 62.808 63.100 -0.036 0.000 0.787 148 P CB 1.617 33.284 31.700 -0.055 0.000 0.920 149 V N 3.843 123.836 119.914 0.132 0.000 2.656 149 V HA 0.506 4.627 4.120 0.001 0.000 0.307 149 V C 0.075 176.321 176.094 0.253 0.000 1.051 149 V CA -0.585 61.834 62.300 0.199 0.000 0.893 149 V CB 1.936 33.911 31.823 0.252 0.000 0.999 149 V HN 0.488 nan 8.190 nan 0.000 0.426 150 K N 3.555 124.083 120.400 0.214 0.000 2.471 150 K HA 0.596 4.916 4.320 0.001 0.000 0.252 150 K C -0.854 175.908 176.600 0.271 0.000 0.938 150 K CA -0.617 55.806 56.287 0.227 0.000 0.796 150 K CB 1.593 34.189 32.500 0.160 0.000 1.161 150 K HN 0.644 nan 8.250 nan 0.000 0.425 151 K N 2.309 122.892 120.400 0.305 0.000 2.110 151 K HA 0.220 4.540 4.320 0.001 0.000 0.263 151 K C -0.127 176.658 176.600 0.308 0.000 0.975 151 K CA -1.057 55.333 56.287 0.171 0.000 0.895 151 K CB 0.799 33.105 32.500 -0.322 0.000 1.060 151 K HN 0.751 nan 8.250 nan 0.000 0.448 152 N N 0.834 119.707 118.700 0.288 0.000 2.371 152 N HA -0.004 4.737 4.740 0.001 0.000 0.243 152 N C 0.669 176.443 175.510 0.440 0.000 1.287 152 N CA 0.241 53.489 53.050 0.329 0.000 0.911 152 N CB 0.409 39.050 38.487 0.257 0.000 1.142 152 N HN 0.563 nan 8.380 nan 0.000 0.451 153 A N 0.085 123.133 122.820 0.380 0.000 1.978 153 A HA -0.206 4.115 4.320 0.001 0.000 0.220 153 A C 1.914 179.688 177.584 0.316 0.000 1.170 153 A CA 1.319 53.581 52.037 0.374 0.000 0.636 153 A CB -0.739 18.401 19.000 0.233 0.000 0.810 153 A HN 0.786 nan 8.150 nan 0.000 0.448 154 E N -0.921 119.453 120.200 0.289 0.000 2.085 154 E HA -0.211 4.139 4.350 0.001 0.000 0.194 154 E C 1.830 178.561 176.600 0.219 0.000 0.994 154 E CA 1.127 57.688 56.400 0.268 0.000 0.801 154 E CB -0.378 29.518 29.700 0.327 0.000 0.743 154 E HN 0.912 nan 8.360 nan 0.000 0.453 155 W N 0.358 121.657 121.300 -0.002 0.000 2.333 155 W HA -0.233 4.427 4.660 0.001 0.000 0.316 155 W C 1.461 177.778 176.519 -0.336 0.000 1.215 155 W CA 1.199 58.225 57.345 -0.532 0.000 1.278 155 W CB -0.868 28.160 29.460 -0.720 0.000 1.154 155 W HN 0.119 nan 8.180 nan 0.000 0.486 156 W N 0.723 122.057 121.300 0.055 0.000 2.525 156 W HA -0.123 4.538 4.660 0.001 0.000 0.259 156 W C 1.691 178.146 176.519 -0.106 0.000 1.253 156 W CA 0.792 58.120 57.345 -0.028 0.000 1.262 156 W CB -0.693 28.848 29.460 0.135 0.000 1.122 156 W HN -0.081 nan 8.180 nan 0.000 0.607 157 N N -0.361 118.399 118.700 0.099 0.000 2.336 157 N HA 0.082 4.823 4.740 0.001 0.000 0.189 157 N C 0.398 175.869 175.510 -0.066 0.000 1.113 157 N CA 0.304 53.377 53.050 0.038 0.000 0.858 157 N CB -0.069 38.460 38.487 0.070 0.000 0.970 157 N HN -0.040 nan 8.380 nan 0.000 0.471 158 M N 0.342 119.813 119.600 -0.215 0.000 2.240 158 M HA 0.111 4.592 4.480 0.001 0.000 0.333 158 M C 0.801 176.965 176.300 -0.228 0.000 1.110 158 M CA -0.310 54.822 55.300 -0.280 0.000 1.173 158 M CB 0.765 33.049 32.600 -0.527 0.000 1.458 158 M HN 0.079 nan 8.290 nan 0.000 0.458 159 S N 1.577 117.179 115.700 -0.163 0.000 2.584 159 S HA 0.172 4.642 4.470 0.001 0.000 0.270 159 S C -2.059 172.470 174.600 -0.117 0.000 1.346 159 S CA -1.108 57.029 58.200 -0.105 0.000 1.018 159 S CB 0.346 63.504 63.200 -0.070 0.000 0.899 159 S HN 0.454 nan 8.310 nan 0.000 0.542 160 P HA -0.120 nan 4.420 nan 0.000 0.217 160 P C 0.952 178.266 177.300 0.024 0.000 1.148 160 P CA 1.388 64.498 63.100 0.016 0.000 0.834 160 P CB 0.019 31.730 31.700 0.018 0.000 0.783 161 E N -0.559 119.631 120.200 -0.018 0.000 2.072 161 E HA -0.134 4.216 4.350 0.001 0.000 0.190 161 E C 1.966 178.531 176.600 -0.059 0.000 0.982 161 E CA 0.978 57.368 56.400 -0.016 0.000 0.803 161 E CB -0.681 29.009 29.700 -0.017 0.000 0.755 161 E HN 0.376 nan 8.360 nan 0.000 0.453 162 E N 0.395 120.527 120.200 -0.113 0.000 2.077 162 E HA -0.168 4.183 4.350 0.001 0.000 0.193 162 E C 2.135 178.564 176.600 -0.286 0.000 0.989 162 E CA 0.912 57.207 56.400 -0.174 0.000 0.800 162 E CB -0.048 29.531 29.700 -0.202 0.000 0.746 162 E HN 0.140 nan 8.360 nan 0.000 0.452 163 R N 0.212 120.474 120.500 -0.398 0.000 2.073 163 R HA -0.095 4.246 4.340 0.001 0.000 0.229 163 R C 2.478 178.555 176.300 -0.372 0.000 1.120 163 R CA 0.608 56.334 56.100 -0.623 0.000 0.967 163 R CB -0.337 29.517 30.300 -0.745 0.000 0.862 163 R HN 0.108 nan 8.270 nan 0.000 0.436 164 L N 2.104 123.263 121.223 -0.106 0.000 2.042 164 L HA -0.230 4.111 4.340 0.001 0.000 0.210 164 L C 2.248 179.089 176.870 -0.048 0.000 1.076 164 L CA 1.939 56.783 54.840 0.007 0.000 0.749 164 L CB -0.515 41.640 42.059 0.159 0.000 0.893 164 L HN 0.027 nan 8.230 nan 0.000 0.432 165 K N -1.040 119.331 120.400 -0.048 0.000 2.103 165 K HA -0.203 4.118 4.320 0.001 0.000 0.207 165 K C 1.891 178.477 176.600 -0.023 0.000 1.048 165 K CA 1.662 57.934 56.287 -0.026 0.000 0.930 165 K CB -0.153 32.332 32.500 -0.026 0.000 0.716 165 K HN 0.309 nan 8.250 nan 0.000 0.444 166 E N 0.070 120.245 120.200 -0.042 0.000 2.152 166 E HA -0.081 4.270 4.350 0.001 0.000 0.192 166 E C 1.887 178.498 176.600 0.018 0.000 0.983 166 E CA 0.848 57.268 56.400 0.033 0.000 0.818 166 E CB -0.010 29.784 29.700 0.157 0.000 0.758 166 E HN 0.371 nan 8.360 nan 0.000 0.467 167 M N 0.324 119.870 119.600 -0.089 0.000 2.349 167 M HA -0.004 4.477 4.480 0.001 0.000 0.266 167 M C 1.758 178.060 176.300 0.003 0.000 1.076 167 M CA 0.877 56.094 55.300 -0.139 0.000 1.126 167 M CB -0.587 31.742 32.600 -0.453 0.000 1.392 167 M HN 0.080 nan 8.290 nan 0.000 0.440 168 E N -0.385 119.822 120.200 0.012 0.000 2.085 168 E HA -0.161 4.190 4.350 0.001 0.000 0.194 168 E C 2.036 178.672 176.600 0.060 0.000 0.994 168 E CA 1.297 57.725 56.400 0.047 0.000 0.801 168 E CB -0.033 29.688 29.700 0.035 0.000 0.743 168 E HN 0.225 nan 8.360 nan 0.000 0.453 169 V N 0.542 120.487 119.914 0.051 0.000 2.515 169 V HA -0.247 3.874 4.120 0.001 0.000 0.250 169 V C 2.152 178.283 176.094 0.062 0.000 1.058 169 V CA 2.072 64.400 62.300 0.045 0.000 1.064 169 V CB -0.565 31.277 31.823 0.032 0.000 0.675 169 V HN 0.348 nan 8.190 nan 0.000 0.461 170 H N 0.571 119.629 119.070 -0.020 0.000 2.319 170 H HA -0.191 4.366 4.556 0.001 0.000 0.297 170 H C 2.327 177.659 175.328 0.006 0.000 1.097 170 H CA 2.444 58.481 56.048 -0.018 0.000 1.285 170 H CB -0.052 29.685 29.762 -0.043 0.000 1.368 170 H HN 0.381 nan 8.280 nan 0.000 0.495 171 T N -0.830 113.834 114.554 0.182 0.000 2.857 171 T HA -0.112 4.239 4.350 0.001 0.000 0.266 171 T C 1.942 176.679 174.700 0.062 0.000 1.048 171 T CA 1.419 63.605 62.100 0.145 0.000 1.139 171 T CB -0.375 68.581 68.868 0.147 0.000 0.874 171 T HN 0.440 nan 8.240 nan 0.000 0.455 172 T N 2.796 117.376 114.554 0.043 0.000 2.607 172 T HA -0.093 4.258 4.350 0.001 0.000 0.267 172 T C -0.333 174.377 174.700 0.018 0.000 1.049 172 T CA 1.542 63.658 62.100 0.027 0.000 1.162 172 T CB -1.264 67.616 68.868 0.019 0.000 0.863 172 T HN 0.413 nan 8.240 nan 0.000 0.424 173 P HA -0.072 nan 4.420 nan 0.000 0.220 173 P C 1.626 178.977 177.300 0.085 0.000 1.148 173 P CA 1.406 64.522 63.100 0.027 0.000 0.803 173 P CB -0.456 31.248 31.700 0.006 0.000 0.782 174 T N -2.470 112.117 114.554 0.053 0.000 2.985 174 T HA 0.009 4.360 4.350 0.001 0.000 0.266 174 T C 2.025 176.820 174.700 0.158 0.000 1.076 174 T CA 0.351 62.522 62.100 0.119 0.000 1.135 174 T CB -1.288 67.578 68.868 -0.005 0.000 0.890 174 T HN 0.012 nan 8.240 nan 0.000 0.480 175 L N 0.992 122.267 121.223 0.087 0.000 2.263 175 L HA -0.088 4.253 4.340 0.001 0.000 0.216 175 L C 3.189 180.071 176.870 0.020 0.000 1.111 175 L CA 1.202 56.080 54.840 0.063 0.000 0.773 175 L CB -0.793 41.289 42.059 0.039 0.000 0.906 175 L HN 0.424 nan 8.230 nan 0.000 0.439 176 A N -0.949 121.845 122.820 -0.044 0.000 2.014 176 A HA -0.146 4.175 4.320 0.001 0.000 0.218 176 A C 1.662 179.054 177.584 -0.320 0.000 1.163 176 A CA 0.927 52.829 52.037 -0.225 0.000 0.652 176 A CB -0.532 18.241 19.000 -0.378 0.000 0.808 176 A HN 0.431 nan 8.150 nan 0.000 0.449 177 Y N -0.255 120.040 120.300 -0.009 0.000 2.471 177 Y HA 0.245 4.796 4.550 0.002 0.000 0.286 177 Y C 1.590 177.525 175.900 0.059 0.000 1.188 177 Y CA -0.117 57.987 58.100 0.007 0.000 1.286 177 Y CB -0.338 38.106 38.460 -0.028 0.000 1.072 177 Y HN 0.182 nan 8.280 nan 0.000 0.517 178 L N -0.503 120.803 121.223 0.139 0.000 2.275 178 L HA -0.162 4.179 4.340 0.001 0.000 0.215 178 L C 2.137 179.084 176.870 0.130 0.000 1.119 178 L CA 0.870 55.799 54.840 0.148 0.000 0.790 178 L CB -0.329 41.792 42.059 0.104 0.000 0.919 178 L HN 0.277 nan 8.230 nan 0.000 0.443 179 V N -4.509 115.428 119.914 0.038 0.000 3.041 179 V HA -0.007 4.114 4.120 0.001 0.000 0.260 179 V C 1.799 177.779 176.094 -0.190 0.000 1.105 179 V CA 1.273 63.531 62.300 -0.070 0.000 1.125 179 V CB -0.446 31.318 31.823 -0.098 0.000 0.730 179 V HN 0.367 nan 8.190 nan 0.000 0.479 180 N N 0.151 118.862 118.700 0.019 0.000 2.499 180 N HA 0.214 4.954 4.740 0.001 0.000 0.182 180 N C 0.207 175.927 175.510 0.350 0.000 1.034 180 N CA 0.815 53.924 53.050 0.099 0.000 0.882 180 N CB 1.117 39.737 38.487 0.222 0.000 1.125 180 N HN 0.445 nan 8.380 nan 0.000 0.436 181 V N 1.247 121.422 119.914 0.435 0.000 2.638 181 V HA 0.388 4.509 4.120 0.001 0.000 0.306 181 V C -0.414 175.927 176.094 0.413 0.000 1.052 181 V CA -0.988 61.578 62.300 0.442 0.000 0.885 181 V CB 2.475 34.520 31.823 0.369 0.000 0.999 181 V HN -0.079 nan 8.190 nan 0.000 0.424 182 K N 3.569 124.142 120.400 0.289 0.000 2.098 182 K HA 0.812 5.133 4.320 0.001 0.000 0.258 182 K C -0.406 176.352 176.600 0.263 0.000 0.973 182 K CA -0.778 55.624 56.287 0.192 0.000 0.898 182 K CB 1.565 34.072 32.500 0.013 0.000 1.057 182 K HN 0.825 nan 8.250 nan 0.000 0.447 183 R N 0.841 121.462 120.500 0.201 0.000 2.651 183 R HA 0.512 4.853 4.340 0.001 0.000 0.278 183 R C -1.347 174.968 176.300 0.025 0.000 1.010 183 R CA -1.187 54.974 56.100 0.103 0.000 0.896 183 R CB 1.824 32.268 30.300 0.239 0.000 1.211 183 R HN 0.398 nan 8.270 nan 0.000 0.456 184 K N 2.111 122.465 120.400 -0.077 0.000 2.502 184 K HA 0.460 4.781 4.320 0.001 0.000 0.257 184 K C -1.859 174.608 176.600 -0.222 0.000 0.938 184 K CA -1.048 55.168 56.287 -0.119 0.000 0.819 184 K CB 2.198 34.636 32.500 -0.104 0.000 1.333 184 K HN 0.522 nan 8.250 nan 0.000 0.434 185 L N 4.355 125.404 121.223 -0.290 0.000 2.342 185 L HA 0.461 4.802 4.340 0.001 0.000 0.276 185 L C -1.795 174.871 176.870 -0.340 0.000 0.997 185 L CA -0.211 54.478 54.840 -0.252 0.000 0.838 185 L CB 0.624 42.574 42.059 -0.182 0.000 1.224 185 L HN 0.568 nan 8.230 nan 0.000 0.416 186 Y N 2.790 123.066 120.300 -0.041 0.000 2.488 186 Y HA 0.591 5.142 4.550 0.002 0.000 0.325 186 Y C -0.216 175.650 175.900 -0.058 0.000 1.204 186 Y CA -0.396 57.729 58.100 0.041 0.000 1.229 186 Y CB 1.300 39.852 38.460 0.152 0.000 1.274 186 Y HN 0.538 nan 8.280 nan 0.000 0.493 187 H N -1.096 118.190 119.070 0.360 0.000 2.538 187 H HA 0.466 5.023 4.556 0.001 0.000 0.353 187 H C -0.352 175.059 175.328 0.138 0.000 1.109 187 H CA -0.531 55.669 56.048 0.254 0.000 1.192 187 H CB 2.023 31.922 29.762 0.228 0.000 1.555 187 H HN 0.604 nan 8.280 nan 0.000 0.518 188 S N 0.490 116.260 115.700 0.117 0.000 2.744 188 S HA 0.043 4.514 4.470 0.001 0.000 0.265 188 S C 0.001 174.594 174.600 -0.011 0.000 1.065 188 S CA -0.246 57.990 58.200 0.061 0.000 1.191 188 S CB 0.608 63.833 63.200 0.041 0.000 1.150 188 S HN 0.648 nan 8.310 nan 0.000 0.646 189 T N 2.429 116.933 114.554 -0.083 0.000 2.778 189 T HA 0.356 4.706 4.350 0.001 0.000 0.282 189 T C 1.413 176.064 174.700 -0.082 0.000 0.983 189 T CA 1.228 63.249 62.100 -0.132 0.000 1.193 189 T CB 0.209 68.922 68.868 -0.259 0.000 0.938 189 T HN 0.595 nan 8.240 nan 0.000 0.523 190 G N 2.640 111.403 108.800 -0.062 0.000 2.267 190 G HA2 -0.295 3.666 3.960 0.001 0.000 0.257 190 G HA3 -0.295 3.666 3.960 0.001 0.000 0.257 190 G C 0.888 175.785 174.900 -0.005 0.000 0.998 190 G CA 0.451 45.529 45.100 -0.037 0.000 0.620 190 G HN 0.649 nan 8.290 nan 0.000 0.529 191 L N -0.671 120.562 121.223 0.017 0.000 2.162 191 L HA 0.384 4.725 4.340 0.001 0.000 0.205 191 L C 1.163 178.046 176.870 0.022 0.000 1.086 191 L CA 1.257 56.120 54.840 0.039 0.000 0.778 191 L CB -0.064 42.054 42.059 0.097 0.000 0.928 191 L HN 0.284 nan 8.230 nan 0.000 0.446 192 D N -2.156 118.253 120.400 0.016 0.000 2.664 192 D HA 0.152 4.792 4.640 0.001 0.000 0.292 192 D C -0.970 175.329 176.300 -0.002 0.000 1.214 192 D CA -0.598 53.406 54.000 0.007 0.000 0.932 192 D CB 1.357 42.168 40.800 0.018 0.000 1.420 192 D HN -0.144 nan 8.370 nan 0.000 0.471 193 D N 0.672 121.070 120.400 -0.002 0.000 2.982 193 D HA 0.151 4.792 4.640 0.001 0.000 0.238 193 D C -0.367 175.937 176.300 0.007 0.000 1.168 193 D CA 0.655 54.656 54.000 0.001 0.000 0.947 193 D CB -0.031 40.770 40.800 0.001 0.000 1.147 193 D HN 0.084 nan 8.370 nan 0.000 0.450 194 T N -1.018 113.536 114.554 -0.001 0.000 2.830 194 T HA 0.077 4.428 4.350 0.001 0.000 0.322 194 T C -0.029 174.635 174.700 -0.059 0.000 1.501 194 T CA -0.631 61.469 62.100 0.001 0.000 1.036 194 T CB 1.908 70.781 68.868 0.009 0.000 1.379 194 T HN -0.249 nan 8.240 nan 0.000 0.493 195 D N 0.795 121.130 120.400 -0.107 0.000 2.183 195 D HA 0.242 4.883 4.640 0.001 0.000 0.205 195 D C -0.033 175.737 176.300 -0.884 0.000 0.962 195 D CA 1.287 55.018 54.000 -0.447 0.000 0.849 195 D CB 0.215 40.817 40.800 -0.331 0.000 0.978 195 D HN 0.436 nan 8.370 nan 0.000 0.488 196 F N -0.354 119.670 119.950 0.123 0.000 2.591 196 F HA 0.452 4.980 4.527 0.002 0.000 0.309 196 F C -0.385 175.417 175.800 0.002 0.000 1.098 196 F CA -1.021 57.005 58.000 0.042 0.000 0.937 196 F CB 1.608 40.607 39.000 -0.001 0.000 1.250 196 F HN -0.385 nan 8.300 nan 0.000 0.447 197 I N 2.062 122.732 120.570 0.166 0.000 2.339 197 I HA 0.470 4.641 4.170 0.001 0.000 0.290 197 I C -0.165 175.973 176.117 0.035 0.000 0.994 197 I CA -0.506 60.795 61.300 0.003 0.000 1.191 197 I CB 1.803 39.704 38.000 -0.165 0.000 1.343 197 I HN 0.694 nan 8.210 nan 0.000 0.458 198 T N 2.445 116.958 114.554 -0.069 0.000 2.918 198 T HA 0.589 4.940 4.350 0.001 0.000 0.286 198 T C -1.003 173.518 174.700 -0.298 0.000 1.026 198 T CA -0.778 61.226 62.100 -0.161 0.000 1.031 198 T CB 1.896 70.717 68.868 -0.079 0.000 1.046 198 T HN 0.455 nan 8.240 nan 0.000 0.479 199 Y N 1.705 121.567 120.300 -0.729 0.000 2.396 199 Y HA 0.633 5.184 4.550 0.001 0.000 0.332 199 Y C -2.327 173.080 175.900 -0.820 0.000 1.034 199 Y CA -1.786 56.019 58.100 -0.491 0.000 1.057 199 Y CB 1.385 39.842 38.460 -0.005 0.000 1.220 199 Y HN 0.747 nan 8.280 nan 0.000 0.440 200 F N 3.298 122.962 119.950 -0.477 0.000 2.576 200 F HA 0.556 5.083 4.527 0.001 0.000 0.313 200 F C -0.629 174.868 175.800 -0.505 0.000 1.078 200 F CA -0.955 56.862 58.000 -0.305 0.000 0.921 200 F CB 2.301 41.267 39.000 -0.057 0.000 1.232 200 F HN 0.373 nan 8.300 nan 0.000 0.459 201 E N 0.900 121.050 120.200 -0.085 0.000 2.210 201 E HA 0.613 4.964 4.350 0.001 0.000 0.266 201 E C -0.978 175.648 176.600 0.043 0.000 0.883 201 E CA -0.744 55.600 56.400 -0.093 0.000 0.761 201 E CB 2.693 32.345 29.700 -0.079 0.000 1.156 201 E HN 0.577 nan 8.360 nan 0.000 0.412 202 T N 0.845 115.435 114.554 0.059 0.000 2.821 202 T HA 0.155 4.505 4.350 0.001 0.000 0.306 202 T C -0.736 174.095 174.700 0.218 0.000 1.313 202 T CA -0.421 61.790 62.100 0.185 0.000 1.012 202 T CB 1.748 70.725 68.868 0.181 0.000 1.298 202 T HN 0.459 nan 8.240 nan 0.000 0.502 203 D N 0.398 120.955 120.400 0.261 0.000 2.422 203 D HA 0.175 4.816 4.640 0.001 0.000 0.218 203 D C -0.116 176.358 176.300 0.290 0.000 1.047 203 D CA 0.049 54.200 54.000 0.252 0.000 0.885 203 D CB 0.430 41.326 40.800 0.160 0.000 1.035 203 D HN 0.414 nan 8.370 nan 0.000 0.502 204 D N 0.509 121.037 120.400 0.212 0.000 2.467 204 D HA 0.108 4.749 4.640 0.001 0.000 0.220 204 D C 1.198 177.569 176.300 0.118 0.000 1.103 204 D CA -0.198 53.893 54.000 0.152 0.000 0.886 204 D CB 0.537 41.411 40.800 0.123 0.000 1.025 204 D HN 0.136 nan 8.370 nan 0.000 0.514 205 L N 1.970 123.210 121.223 0.028 0.000 2.083 205 L HA -0.129 4.212 4.340 0.001 0.000 0.209 205 L C 2.175 179.055 176.870 0.017 0.000 1.083 205 L CA 1.041 55.848 54.840 -0.055 0.000 0.752 205 L CB -0.362 41.538 42.059 -0.265 0.000 0.899 205 L HN 0.360 nan 8.230 nan 0.000 0.433 206 T N -0.101 114.461 114.554 0.014 0.000 2.788 206 T HA -0.169 4.182 4.350 0.001 0.000 0.268 206 T C 2.037 176.761 174.700 0.041 0.000 1.044 206 T CA 1.232 63.343 62.100 0.017 0.000 1.139 206 T CB -0.222 68.656 68.868 0.016 0.000 0.867 206 T HN 0.451 nan 8.240 nan 0.000 0.454 207 A N 1.171 124.043 122.820 0.087 0.000 1.865 207 A HA -0.089 4.231 4.320 0.001 0.000 0.217 207 A C 2.019 179.601 177.584 -0.003 0.000 1.191 207 A CA 1.559 53.682 52.037 0.143 0.000 0.623 207 A CB -1.135 17.995 19.000 0.217 0.000 0.826 207 A HN 0.475 nan 8.150 nan 0.000 0.444 208 F N 1.233 121.096 119.950 -0.144 0.000 2.126 208 F HA -0.216 4.312 4.527 0.002 0.000 0.299 208 F C 2.197 177.811 175.800 -0.310 0.000 1.096 208 F CA 1.934 59.765 58.000 -0.282 0.000 1.255 208 F CB -0.331 38.523 39.000 -0.243 0.000 0.997 208 F HN 0.424 nan 8.300 nan 0.000 0.479 209 N N 0.155 118.825 118.700 -0.051 0.000 2.061 209 N HA -0.269 4.472 4.740 0.001 0.000 0.193 209 N C 1.586 176.972 175.510 -0.206 0.000 1.030 209 N CA 1.617 54.598 53.050 -0.116 0.000 0.856 209 N CB -0.288 38.169 38.487 -0.050 0.000 1.023 209 N HN 0.300 nan 8.380 nan 0.000 0.424 210 N N 1.093 119.690 118.700 -0.171 0.000 2.244 210 N HA -0.128 4.613 4.740 0.001 0.000 0.183 210 N C 1.783 177.107 175.510 -0.310 0.000 1.016 210 N CA 0.366 53.335 53.050 -0.135 0.000 0.866 210 N CB -0.409 38.094 38.487 0.027 0.000 0.980 210 N HN 0.304 nan 8.380 nan 0.000 0.430 211 L N 1.123 121.914 121.223 -0.720 0.000 1.955 211 L HA -0.081 4.260 4.340 0.001 0.000 0.213 211 L C 2.102 178.586 176.870 -0.642 0.000 1.072 211 L CA 1.646 55.858 54.840 -1.047 0.000 0.755 211 L CB -0.752 40.420 42.059 -1.479 0.000 0.888 211 L HN 0.023 nan 8.230 nan 0.000 0.432 212 M N -0.857 118.337 119.600 -0.676 0.000 2.144 212 M HA -0.239 4.242 4.480 0.001 0.000 0.260 212 M C 2.411 178.632 176.300 -0.132 0.000 1.067 212 M CA 1.814 56.860 55.300 -0.423 0.000 1.095 212 M CB -1.201 31.104 32.600 -0.492 0.000 1.365 212 M HN 0.359 nan 8.290 nan 0.000 0.406 213 L N -1.021 120.115 121.223 -0.144 0.000 2.083 213 L HA -0.191 4.149 4.340 0.001 0.000 0.209 213 L C 2.592 179.439 176.870 -0.038 0.000 1.083 213 L CA 0.913 55.727 54.840 -0.043 0.000 0.752 213 L CB -0.662 41.369 42.059 -0.048 0.000 0.899 213 L HN 0.238 nan 8.230 nan 0.000 0.433 214 S N -0.301 115.346 115.700 -0.088 0.000 2.383 214 S HA -0.149 4.322 4.470 0.001 0.000 0.229 214 S C 1.798 176.359 174.600 -0.064 0.000 1.030 214 S CA 1.195 59.355 58.200 -0.066 0.000 1.002 214 S CB -0.126 63.032 63.200 -0.070 0.000 0.829 214 S HN 0.166 nan 8.310 nan 0.000 0.467 215 L N 0.858 122.042 121.223 -0.064 0.000 2.209 215 L HA 0.271 4.611 4.340 0.001 0.000 0.207 215 L C 2.416 179.314 176.870 0.047 0.000 1.094 215 L CA 1.042 55.871 54.840 -0.018 0.000 0.790 215 L CB -1.359 40.707 42.059 0.011 0.000 0.932 215 L HN 0.259 nan 8.230 nan 0.000 0.447 216 A N -1.255 121.631 122.820 0.109 0.000 2.019 216 A HA -0.199 4.122 4.320 0.001 0.000 0.219 216 A C 2.011 179.542 177.584 -0.088 0.000 1.164 216 A CA 1.176 53.212 52.037 -0.003 0.000 0.644 216 A CB -0.356 18.725 19.000 0.135 0.000 0.805 216 A HN 0.535 nan 8.150 nan 0.000 0.449 217 Q N -0.339 119.432 119.800 -0.048 0.000 2.320 217 Q HA 0.195 4.536 4.340 0.001 0.000 0.201 217 Q C 0.184 176.147 176.000 -0.061 0.000 0.910 217 Q CA 0.133 55.903 55.803 -0.054 0.000 0.946 217 Q CB 0.262 28.979 28.738 -0.034 0.000 1.062 217 Q HN 0.664 nan 8.270 nan 0.000 0.503 218 V N -3.480 116.390 119.914 -0.072 0.000 3.096 218 V HA 0.316 4.437 4.120 0.001 0.000 0.319 218 V C 0.979 177.028 176.094 -0.075 0.000 1.103 218 V CA -0.949 61.317 62.300 -0.057 0.000 1.016 218 V CB 1.798 33.599 31.823 -0.036 0.000 1.090 218 V HN -0.090 nan 8.190 nan 0.000 0.449 219 K N -0.235 120.149 120.400 -0.027 0.000 2.097 219 K HA -0.184 4.136 4.320 0.001 0.000 0.206 219 K C 1.968 178.594 176.600 0.045 0.000 1.049 219 K CA 1.988 58.275 56.287 0.001 0.000 0.933 219 K CB -0.120 32.431 32.500 0.085 0.000 0.717 219 K HN 0.951 nan 8.250 nan 0.000 0.442 220 E N 0.983 121.205 120.200 0.037 0.000 2.136 220 E HA -0.310 4.040 4.350 0.001 0.000 0.202 220 E C 1.769 178.142 176.600 -0.377 0.000 1.019 220 E CA 1.572 57.920 56.400 -0.086 0.000 0.819 220 E CB -0.253 29.323 29.700 -0.207 0.000 0.739 220 E HN 0.410 nan 8.360 nan 0.000 0.458 221 N N 0.246 118.673 118.700 -0.455 0.000 2.258 221 N HA -0.197 4.544 4.740 0.001 0.000 0.187 221 N C 1.510 176.650 175.510 -0.616 0.000 1.012 221 N CA 0.974 53.599 53.050 -0.707 0.000 0.870 221 N CB 0.004 38.175 38.487 -0.528 0.000 0.977 221 N HN 0.163 nan 8.380 nan 0.000 0.434 222 K N -0.496 119.613 120.400 -0.484 0.000 2.360 222 K HA -0.121 4.200 4.320 0.001 0.000 0.201 222 K C 0.646 176.828 176.600 -0.697 0.000 1.046 222 K CA 0.918 56.853 56.287 -0.587 0.000 0.945 222 K CB -0.033 32.051 32.500 -0.693 0.000 0.750 222 K HN 0.287 nan 8.250 nan 0.000 0.464 223 F N -0.589 119.156 119.950 -0.342 0.000 2.695 223 F HA 0.109 4.637 4.527 0.001 0.000 0.303 223 F C 0.522 176.203 175.800 -0.199 0.000 1.091 223 F CA -0.393 57.475 58.000 -0.220 0.000 1.300 223 F CB 0.020 38.917 39.000 -0.171 0.000 1.071 223 F HN -0.083 nan 8.300 nan 0.000 0.578 224 H N 1.015 120.010 119.070 -0.124 0.000 2.819 224 H HA 0.193 4.750 4.556 0.001 0.000 0.303 224 H C 1.275 176.575 175.328 -0.047 0.000 1.058 224 H CA -0.123 55.843 56.048 -0.135 0.000 1.471 224 H CB 1.594 31.135 29.762 -0.369 0.000 1.480 224 H HN 0.100 nan 8.280 nan 0.000 0.517 225 V N 1.395 121.409 119.914 0.166 0.000 3.565 225 V HA 0.317 4.437 4.120 0.001 0.000 0.260 225 V C 0.897 177.063 176.094 0.120 0.000 1.231 225 V CA 0.257 62.629 62.300 0.120 0.000 1.100 225 V CB 0.265 32.158 31.823 0.116 0.000 0.807 225 V HN 0.439 nan 8.190 nan 0.000 0.454 226 R N -0.788 119.799 120.500 0.144 0.000 2.574 226 R HA 0.414 4.755 4.340 0.001 0.000 0.288 226 R C -2.215 174.196 176.300 0.185 0.000 1.004 226 R CA -0.540 55.643 56.100 0.137 0.000 0.895 226 R CB 2.127 32.490 30.300 0.105 0.000 1.191 226 R HN 0.323 nan 8.270 nan 0.000 0.444 227 W N 4.693 125.941 121.300 -0.086 0.000 0.914 227 W HA 0.398 5.058 4.660 0.001 0.000 0.309 227 W C -0.398 176.066 176.519 -0.092 0.000 0.853 227 W CA 0.467 57.712 57.345 -0.167 0.000 1.608 227 W CB 0.728 30.058 29.460 -0.216 0.000 1.509 227 W HN 0.963 nan 8.180 nan 0.000 0.499 228 G N -0.077 108.711 108.800 -0.020 0.000 2.240 228 G HA2 0.222 4.182 3.960 0.001 0.000 0.199 228 G HA3 0.222 4.182 3.960 0.001 0.000 0.199 228 G C 0.126 175.008 174.900 -0.030 0.000 1.342 228 G CA -0.111 44.945 45.100 -0.073 0.000 1.145 228 G HN 0.535 nan 8.290 nan 0.000 0.477 229 S N 1.052 116.736 115.700 -0.027 0.000 3.667 229 S HA -0.096 4.375 4.470 0.001 0.000 0.405 229 S C -2.034 172.551 174.600 -0.026 0.000 0.913 229 S CA 1.187 59.380 58.200 -0.012 0.000 1.288 229 S CB -1.315 61.896 63.200 0.017 0.000 0.905 229 S HN 0.895 nan 8.310 nan 0.000 0.550 230 P HA 0.461 nan 4.420 nan 0.000 0.287 230 P C -0.458 176.780 177.300 -0.104 0.000 1.270 230 P CA -0.448 62.611 63.100 -0.069 0.000 0.844 230 P CB 0.821 32.475 31.700 -0.077 0.000 1.068 231 T N 1.741 116.232 114.554 -0.104 0.000 2.737 231 T HA 0.278 4.629 4.350 0.001 0.000 0.296 231 T C 0.075 174.691 174.700 -0.140 0.000 0.922 231 T CA 0.203 62.222 62.100 -0.134 0.000 1.079 231 T CB -0.463 68.325 68.868 -0.133 0.000 0.892 231 T HN 0.284 nan 8.240 nan 0.000 0.514 232 T N 5.001 119.447 114.554 -0.181 0.000 2.753 232 T HA 0.450 4.801 4.350 0.001 0.000 0.297 232 T C -0.413 174.208 174.700 -0.132 0.000 0.981 232 T CA -0.670 61.320 62.100 -0.184 0.000 0.956 232 T CB 0.455 69.113 68.868 -0.351 0.000 0.936 232 T HN 0.333 nan 8.240 nan 0.000 0.463 233 L N 3.737 124.913 121.223 -0.077 0.000 2.319 233 L HA 0.853 5.194 4.340 0.001 0.000 0.281 233 L C -0.051 176.842 176.870 0.038 0.000 1.005 233 L CA 0.029 54.829 54.840 -0.067 0.000 0.828 233 L CB 0.804 42.779 42.059 -0.141 0.000 1.227 233 L HN 0.710 nan 8.230 nan 0.000 0.415 234 G N 1.958 110.831 108.800 0.121 0.000 3.086 234 G HA2 0.599 4.560 3.960 0.001 0.000 0.282 234 G HA3 0.599 4.560 3.960 0.001 0.000 0.282 234 G C -1.335 173.684 174.900 0.199 0.000 1.343 234 G CA -0.528 44.688 45.100 0.194 0.000 0.895 234 G HN 0.497 nan 8.290 nan 0.000 0.557 235 T N 0.149 114.815 114.554 0.185 0.000 2.856 235 T HA 0.563 4.914 4.350 0.001 0.000 0.283 235 T C -0.346 174.362 174.700 0.013 0.000 1.008 235 T CA -0.262 61.900 62.100 0.104 0.000 0.997 235 T CB 0.950 69.915 68.868 0.162 0.000 0.992 235 T HN 0.299 nan 8.240 nan 0.000 0.454 236 I N 5.303 125.740 120.570 -0.221 0.000 2.342 236 I HA 0.396 4.567 4.170 0.001 0.000 0.291 236 I C 0.160 175.876 176.117 -0.670 0.000 1.010 236 I CA -0.361 60.800 61.300 -0.231 0.000 1.308 236 I CB 0.370 38.295 38.000 -0.125 0.000 1.400 236 I HN 0.564 nan 8.210 nan 0.000 0.488 237 H N 2.853 121.850 119.070 -0.122 0.000 2.990 237 H HA 0.227 4.784 4.556 0.001 0.000 0.336 237 H C -0.570 174.652 175.328 -0.178 0.000 1.306 237 H CA -0.893 55.077 56.048 -0.130 0.000 1.118 237 H CB 1.842 31.538 29.762 -0.110 0.000 1.856 237 H HN 0.530 nan 8.280 nan 0.000 0.538 238 S N 1.591 117.297 115.700 0.009 0.000 2.560 238 S HA 0.025 4.496 4.470 0.001 0.000 0.284 238 S C -1.704 172.847 174.600 -0.082 0.000 1.327 238 S CA -0.812 57.355 58.200 -0.055 0.000 1.055 238 S CB 1.165 64.347 63.200 -0.029 0.000 0.868 238 S HN 0.346 nan 8.310 nan 0.000 0.506 239 P HA -0.297 nan 4.420 nan 0.000 0.216 239 P C 1.465 178.713 177.300 -0.087 0.000 1.151 239 P CA 2.376 65.410 63.100 -0.110 0.000 0.953 239 P CB -0.233 31.449 31.700 -0.030 0.000 0.789 240 E N -0.755 119.418 120.200 -0.044 0.000 2.118 240 E HA -0.220 4.131 4.350 0.001 0.000 0.195 240 E C 1.616 178.179 176.600 -0.062 0.000 0.992 240 E CA 1.480 57.859 56.400 -0.036 0.000 0.804 240 E CB -1.042 28.650 29.700 -0.013 0.000 0.741 240 E HN 0.201 nan 8.360 nan 0.000 0.458 241 D N 0.667 121.025 120.400 -0.069 0.000 2.178 241 D HA -0.099 4.542 4.640 0.001 0.000 0.201 241 D C 2.037 178.241 176.300 -0.161 0.000 0.980 241 D CA 0.755 54.696 54.000 -0.099 0.000 0.842 241 D CB -0.101 40.652 40.800 -0.078 0.000 0.948 241 D HN 0.087 nan 8.370 nan 0.000 0.472 242 V N 1.244 121.062 119.914 -0.161 0.000 2.261 242 V HA -0.217 3.904 4.120 0.001 0.000 0.246 242 V C 2.385 178.357 176.094 -0.204 0.000 1.047 242 V CA 1.075 63.257 62.300 -0.196 0.000 1.015 242 V CB -0.264 31.431 31.823 -0.214 0.000 0.642 242 V HN 0.218 nan 8.190 nan 0.000 0.446 243 I N -0.392 120.054 120.570 -0.207 0.000 2.286 243 I HA -0.226 3.945 4.170 0.001 0.000 0.248 243 I C 2.450 178.522 176.117 -0.075 0.000 1.115 243 I CA 1.606 62.791 61.300 -0.192 0.000 1.392 243 I CB -1.180 36.739 38.000 -0.135 0.000 1.065 243 I HN 0.368 nan 8.210 nan 0.000 0.418 244 K N 0.935 121.297 120.400 -0.065 0.000 2.152 244 K HA -0.130 4.191 4.320 0.001 0.000 0.206 244 K C 2.130 178.712 176.600 -0.032 0.000 1.048 244 K CA 1.502 57.769 56.287 -0.034 0.000 0.933 244 K CB -0.023 32.448 32.500 -0.048 0.000 0.721 244 K HN 0.312 nan 8.250 nan 0.000 0.447 245 A N 0.684 123.459 122.820 -0.076 0.000 2.014 245 A HA -0.038 4.283 4.320 0.001 0.000 0.218 245 A C 1.913 179.497 177.584 -0.000 0.000 1.163 245 A CA 0.852 52.849 52.037 -0.067 0.000 0.652 245 A CB -0.226 18.689 19.000 -0.142 0.000 0.808 245 A HN 0.168 nan 8.150 nan 0.000 0.449 246 L N -1.111 120.119 121.223 0.012 0.000 2.341 246 L HA 0.011 4.351 4.340 0.001 0.000 0.214 246 L C 2.878 179.935 176.870 0.313 0.000 1.115 246 L CA 0.590 55.489 54.840 0.099 0.000 0.820 246 L CB -0.419 41.603 42.059 -0.062 0.000 0.944 246 L HN 0.367 nan 8.230 nan 0.000 0.452 247 A N 0.546 123.518 122.820 0.254 0.000 1.986 247 A HA -0.185 4.136 4.320 0.001 0.000 0.220 247 A C 0.739 178.387 177.584 0.107 0.000 1.171 247 A CA 1.959 54.142 52.037 0.244 0.000 0.640 247 A CB -0.657 18.404 19.000 0.101 0.000 0.811 247 A HN 0.549 nan 8.150 nan 0.000 0.451 248 D N 0.000 120.456 120.400 0.094 0.000 6.856 248 D HA 0.000 4.641 4.640 0.001 0.000 0.175 248 D CA 0.000 54.025 54.000 0.041 0.000 0.868 248 D CB 0.000 40.808 40.800 0.013 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683