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 1ann_1_A DATA FIRST_RESID 4 DATA SEQUENCE GGTVKAASGF NAAEDAQTLR KAMKGLGTDE DAIINVLAYR STAQRQEIRT DATA SEQUENCE AYKTTIGRDL MDDLKSELSG NFEQVILGMM TPTVLYDVQE LRKAMKGAGT DATA SEQUENCE DEGCLIEILA SRTPEEIRRI NQTYQLQYGR SLEDDIRSDT SFMFQRVLVS DATA SEQUENCE LSAGGRDESN YLDDALMRQD AQDLYEAGEK KWGTDEVKFL TVLCSRNRNH DATA SEQUENCE LLHVFDEYKR IAQKDIEQSI KSETSGSFED ALLAIVKCMR NKSAYFAERL DATA SEQUENCE YKSMKGLGTD DDTLIRVMVS RAEIDMLDIR ANFKRLYGKS LYSFIKGDTS DATA SEQUENCE GDYRKVLLIL CGGDD 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 4 G C 0.000 174.906 174.900 0.009 0.000 0.946 4 G CA 0.000 45.110 45.100 0.016 0.000 0.502 5 G N -1.346 107.454 108.800 -0.001 0.000 2.504 5 G HA2 0.507 4.479 3.960 0.021 0.000 0.288 5 G HA3 0.507 4.479 3.960 0.021 0.000 0.288 5 G C 1.059 175.949 174.900 -0.016 0.000 1.182 5 G CA 1.012 46.104 45.100 -0.013 0.000 0.894 5 G HN 1.317 nan 8.290 nan 0.000 0.521 6 T N -2.631 111.907 114.554 -0.027 0.000 3.039 6 T HA 0.106 4.469 4.350 0.021 0.000 0.250 6 T C 0.817 175.491 174.700 -0.044 0.000 1.052 6 T CA 0.156 62.238 62.100 -0.029 0.000 1.125 6 T CB 0.102 68.950 68.868 -0.032 0.000 0.908 6 T HN 0.180 nan 8.240 nan 0.000 0.473 7 V N 2.315 122.192 119.914 -0.061 0.000 2.432 7 V HA 0.471 4.604 4.120 0.021 0.000 0.275 7 V C -0.202 175.859 176.094 -0.056 0.000 1.043 7 V CA -0.631 61.622 62.300 -0.078 0.000 0.925 7 V CB 1.032 32.790 31.823 -0.107 0.000 0.985 7 V HN 0.360 nan 8.190 nan 0.000 0.466 8 K N 2.758 123.132 120.400 -0.043 0.000 2.395 8 K HA 0.790 5.123 4.320 0.021 0.000 0.247 8 K C -0.365 176.211 176.600 -0.041 0.000 0.973 8 K CA -0.744 55.523 56.287 -0.033 0.000 0.828 8 K CB 2.214 34.708 32.500 -0.010 0.000 1.272 8 K HN 0.733 nan 8.250 nan 0.000 0.439 9 A N 1.287 124.073 122.820 -0.058 0.000 2.520 9 A HA 0.411 4.743 4.320 0.021 0.000 0.245 9 A C 0.030 177.586 177.584 -0.048 0.000 1.072 9 A CA -0.012 51.969 52.037 -0.094 0.000 0.761 9 A CB -0.057 18.883 19.000 -0.100 0.000 1.004 9 A HN 0.724 nan 8.150 nan 0.000 0.499 10 A N 2.761 125.549 122.820 -0.053 0.000 2.351 10 A HA 0.588 4.920 4.320 0.021 0.000 0.257 10 A C 0.873 178.495 177.584 0.063 0.000 1.087 10 A CA 0.208 52.265 52.037 0.033 0.000 0.798 10 A CB 0.007 19.058 19.000 0.086 0.000 1.033 10 A HN 1.779 nan 8.150 nan 0.000 0.488 11 S N 0.398 116.144 115.700 0.077 0.000 2.672 11 S HA 0.600 5.083 4.470 0.021 0.000 0.276 11 S C 0.840 175.509 174.600 0.114 0.000 1.207 11 S CA 0.050 58.302 58.200 0.086 0.000 1.002 11 S CB 1.036 64.270 63.200 0.056 0.000 0.998 11 S HN 2.518 nan 8.310 nan 0.000 0.542 12 G N 0.263 109.127 108.800 0.108 0.000 2.273 12 G HA2 -0.254 3.718 3.960 0.021 0.000 0.280 12 G HA3 -0.254 3.718 3.960 0.021 0.000 0.280 12 G C -0.353 174.627 174.900 0.135 0.000 1.047 12 G CA 0.128 45.282 45.100 0.090 0.000 0.869 12 G HN 0.941 nan 8.290 nan 0.000 0.502 13 F N 1.208 121.167 119.950 0.016 0.000 2.456 13 F HA 0.489 5.035 4.527 0.032 0.000 0.358 13 F C 0.436 176.246 175.800 0.017 0.000 1.095 13 F CA -1.045 56.966 58.000 0.018 0.000 1.216 13 F CB 0.724 39.736 39.000 0.020 0.000 1.125 13 F HN 0.203 nan 8.300 nan 0.000 0.549 14 N N 4.913 123.168 118.700 -0.742 0.000 2.607 14 N HA 0.390 5.143 4.740 0.021 0.000 0.271 14 N C 0.265 175.320 175.510 -0.758 0.000 1.142 14 N CA 0.028 52.702 53.050 -0.628 0.000 0.810 14 N CB 1.228 39.562 38.487 -0.254 0.000 1.306 14 N HN 0.766 nan 8.380 nan 0.000 0.536 15 A N 2.760 124.970 122.820 -1.017 0.000 1.917 15 A HA -0.168 4.165 4.320 0.021 0.000 0.219 15 A C 2.127 179.612 177.584 -0.166 0.000 1.182 15 A CA 2.201 53.939 52.037 -0.499 0.000 0.633 15 A CB -0.581 18.283 19.000 -0.227 0.000 0.819 15 A HN 0.709 nan 8.150 nan 0.000 0.448 16 A N -1.084 121.644 122.820 -0.153 0.000 1.968 16 A HA -0.034 4.298 4.320 0.021 0.000 0.217 16 A C 1.932 179.488 177.584 -0.047 0.000 1.169 16 A CA 1.889 53.886 52.037 -0.066 0.000 0.638 16 A CB -0.339 18.622 19.000 -0.066 0.000 0.812 16 A HN 0.474 nan 8.150 nan 0.000 0.446 17 E N 0.489 120.641 120.200 -0.080 0.000 2.107 17 E HA -0.113 4.250 4.350 0.021 0.000 0.191 17 E C 1.279 177.878 176.600 -0.002 0.000 0.982 17 E CA 1.221 57.595 56.400 -0.043 0.000 0.809 17 E CB -0.137 29.527 29.700 -0.060 0.000 0.756 17 E HN 0.527 nan 8.360 nan 0.000 0.459 18 D N -0.310 120.090 120.400 -0.001 0.000 2.117 18 D HA -0.089 4.563 4.640 0.021 0.000 0.198 18 D C 1.757 178.122 176.300 0.108 0.000 0.982 18 D CA 1.394 55.434 54.000 0.068 0.000 0.828 18 D CB -0.410 40.462 40.800 0.120 0.000 0.967 18 D HN 0.239 nan 8.370 nan 0.000 0.464 19 A N 0.886 123.784 122.820 0.130 0.000 1.883 19 A HA -0.275 4.057 4.320 0.021 0.000 0.217 19 A C 2.149 179.875 177.584 0.236 0.000 1.186 19 A CA 2.017 54.220 52.037 0.278 0.000 0.624 19 A CB -0.806 18.339 19.000 0.241 0.000 0.822 19 A HN 0.268 nan 8.150 nan 0.000 0.444 20 Q N -0.977 118.882 119.800 0.099 0.000 2.084 20 Q HA -0.159 4.193 4.340 0.021 0.000 0.202 20 Q C 2.030 178.078 176.000 0.080 0.000 0.978 20 Q CA 2.073 57.910 55.803 0.056 0.000 0.844 20 Q CB -0.264 28.483 28.738 0.016 0.000 0.898 20 Q HN 0.631 nan 8.270 nan 0.000 0.426 21 T N 1.342 115.945 114.554 0.081 0.000 2.746 21 T HA -0.109 4.253 4.350 0.021 0.000 0.267 21 T C 1.795 176.555 174.700 0.100 0.000 1.039 21 T CA 1.128 63.273 62.100 0.075 0.000 1.142 21 T CB -0.149 68.758 68.868 0.065 0.000 0.866 21 T HN 0.241 nan 8.240 nan 0.000 0.444 22 L N 0.529 121.833 121.223 0.135 0.000 2.056 22 L HA -0.064 4.289 4.340 0.021 0.000 0.207 22 L C 2.847 179.832 176.870 0.192 0.000 1.078 22 L CA 1.141 56.059 54.840 0.130 0.000 0.749 22 L CB -0.436 41.661 42.059 0.064 0.000 0.901 22 L HN 0.117 nan 8.230 nan 0.000 0.433 23 R N 1.150 121.832 120.500 0.303 0.000 2.083 23 R HA -0.214 4.138 4.340 0.021 0.000 0.237 23 R C 2.211 178.583 176.300 0.120 0.000 1.137 23 R CA 1.831 58.074 56.100 0.239 0.000 0.951 23 R CB -0.435 29.928 30.300 0.104 0.000 0.851 23 R HN 0.191 nan 8.270 nan 0.000 0.434 24 K N -0.638 119.814 120.400 0.088 0.000 2.147 24 K HA -0.049 4.284 4.320 0.021 0.000 0.205 24 K C 1.713 178.349 176.600 0.060 0.000 1.049 24 K CA 1.322 57.644 56.287 0.058 0.000 0.936 24 K CB -0.176 32.350 32.500 0.044 0.000 0.722 24 K HN 0.278 nan 8.250 nan 0.000 0.446 25 A N 0.552 123.416 122.820 0.073 0.000 2.014 25 A HA -0.048 4.285 4.320 0.021 0.000 0.218 25 A C 1.886 179.511 177.584 0.068 0.000 1.163 25 A CA 1.126 53.203 52.037 0.067 0.000 0.652 25 A CB -0.190 18.854 19.000 0.073 0.000 0.808 25 A HN 0.327 nan 8.150 nan 0.000 0.449 26 M N -1.230 118.418 119.600 0.081 0.000 2.514 26 M HA 0.130 4.623 4.480 0.021 0.000 0.258 26 M C 0.798 177.138 176.300 0.067 0.000 1.159 26 M CA 0.157 55.504 55.300 0.077 0.000 1.116 26 M CB 0.143 32.798 32.600 0.090 0.000 1.333 26 M HN 0.141 nan 8.290 nan 0.000 0.487 27 K N 1.719 122.157 120.400 0.064 0.000 2.448 27 K HA 0.290 4.623 4.320 0.021 0.000 0.278 27 K C 0.329 176.950 176.600 0.036 0.000 1.009 27 K CA 0.894 57.209 56.287 0.047 0.000 0.995 27 K CB 0.285 32.807 32.500 0.038 0.000 0.917 27 K HN 0.316 nan 8.250 nan 0.000 0.481 28 G N 1.999 110.816 108.800 0.030 0.000 2.685 28 G HA2 -0.216 3.757 3.960 0.021 0.000 0.387 28 G HA3 -0.216 3.757 3.960 0.021 0.000 0.387 28 G C -1.401 173.513 174.900 0.024 0.000 1.324 28 G CA -0.716 44.398 45.100 0.024 0.000 0.878 28 G HN 0.582 nan 8.290 nan 0.000 0.527 29 L N 1.916 123.151 121.223 0.020 0.000 2.361 29 L HA 0.575 4.928 4.340 0.021 0.000 0.278 29 L C 1.321 178.204 176.870 0.021 0.000 1.113 29 L CA 2.550 57.402 54.840 0.019 0.000 0.849 29 L CB 0.370 42.438 42.059 0.014 0.000 1.155 29 L HN 2.653 nan 8.230 nan 0.000 0.452 30 G N 3.062 111.877 108.800 0.024 0.000 2.610 30 G HA2 -0.024 3.948 3.960 0.021 0.000 0.304 30 G HA3 -0.024 3.948 3.960 0.021 0.000 0.304 30 G C -0.681 174.240 174.900 0.036 0.000 1.309 30 G CA -0.461 44.655 45.100 0.026 0.000 0.906 30 G HN 0.765 nan 8.290 nan 0.000 0.521 31 T N -0.028 114.549 114.554 0.038 0.000 2.982 31 T HA 0.498 4.860 4.350 0.021 0.000 0.321 31 T C -1.585 173.143 174.700 0.047 0.000 1.229 31 T CA -0.357 61.775 62.100 0.052 0.000 1.044 31 T CB 2.094 71.006 68.868 0.073 0.000 1.184 31 T HN 0.768 nan 8.240 nan 0.000 0.477 32 D N 1.595 122.027 120.400 0.054 0.000 2.500 32 D HA 0.288 4.941 4.640 0.021 0.000 0.219 32 D C 0.882 177.223 176.300 0.068 0.000 1.137 32 D CA -0.394 53.633 54.000 0.046 0.000 0.946 32 D CB 0.845 41.672 40.800 0.044 0.000 1.022 32 D HN 0.441 nan 8.370 nan 0.000 0.518 33 E N 1.038 121.272 120.200 0.056 0.000 2.153 33 E HA -0.134 4.229 4.350 0.021 0.000 0.194 33 E C 1.226 177.877 176.600 0.086 0.000 0.988 33 E CA 0.913 57.367 56.400 0.090 0.000 0.811 33 E CB 0.248 29.892 29.700 -0.093 0.000 0.746 33 E HN 0.494 nan 8.360 nan 0.000 0.466 34 D N -0.342 120.077 120.400 0.032 0.000 2.178 34 D HA -0.078 4.575 4.640 0.021 0.000 0.202 34 D C 1.777 178.124 176.300 0.079 0.000 0.974 34 D CA 1.068 55.096 54.000 0.047 0.000 0.841 34 D CB 0.109 40.919 40.800 0.017 0.000 0.953 34 D HN 0.200 nan 8.370 nan 0.000 0.478 35 A N 0.779 123.642 122.820 0.072 0.000 1.968 35 A HA -0.079 4.253 4.320 0.021 0.000 0.217 35 A C 2.234 179.876 177.584 0.097 0.000 1.169 35 A CA 0.532 52.612 52.037 0.072 0.000 0.638 35 A CB -0.397 18.638 19.000 0.059 0.000 0.812 35 A HN 0.159 nan 8.150 nan 0.000 0.446 36 I N -0.490 120.153 120.570 0.122 0.000 2.286 36 I HA -0.212 3.970 4.170 0.021 0.000 0.245 36 I C 2.239 178.450 176.117 0.157 0.000 1.104 36 I CA 1.157 62.536 61.300 0.132 0.000 1.397 36 I CB -0.293 37.806 38.000 0.165 0.000 1.072 36 I HN 0.286 nan 8.210 nan 0.000 0.417 37 I N 0.950 121.646 120.570 0.211 0.000 2.202 37 I HA -0.287 3.895 4.170 0.021 0.000 0.242 37 I C 1.819 178.094 176.117 0.263 0.000 1.091 37 I CA 1.755 63.192 61.300 0.229 0.000 1.368 37 I CB -0.578 37.561 38.000 0.232 0.000 1.058 37 I HN 0.275 nan 8.210 nan 0.000 0.410 38 N N -0.144 118.693 118.700 0.229 0.000 2.519 38 N HA -0.113 4.639 4.740 0.021 0.000 0.186 38 N C 1.481 177.120 175.510 0.216 0.000 1.062 38 N CA 0.500 53.678 53.050 0.213 0.000 0.910 38 N CB 0.246 38.761 38.487 0.048 0.000 0.958 38 N HN 0.171 nan 8.380 nan 0.000 0.445 39 V N 0.436 120.467 119.914 0.196 0.000 2.635 39 V HA -0.004 4.129 4.120 0.021 0.000 0.233 39 V C 2.028 178.227 176.094 0.176 0.000 1.097 39 V CA 0.500 62.901 62.300 0.168 0.000 1.134 39 V CB -0.413 31.480 31.823 0.118 0.000 0.841 39 V HN 0.182 nan 8.190 nan 0.000 0.496 40 L N 0.707 121.999 121.223 0.115 0.000 2.079 40 L HA -0.172 4.181 4.340 0.021 0.000 0.210 40 L C 2.537 179.412 176.870 0.009 0.000 1.081 40 L CA 1.844 56.711 54.840 0.046 0.000 0.752 40 L CB -0.773 41.283 42.059 -0.005 0.000 0.896 40 L HN 0.438 nan 8.230 nan 0.000 0.433 41 A N -1.497 121.334 122.820 0.018 0.000 2.167 41 A HA -0.108 4.225 4.320 0.021 0.000 0.214 41 A C 1.022 178.383 177.584 -0.373 0.000 1.151 41 A CA 0.687 52.617 52.037 -0.178 0.000 0.735 41 A CB -0.379 18.482 19.000 -0.232 0.000 0.802 41 A HN 0.461 nan 8.150 nan 0.000 0.467 42 Y N -0.078 120.222 120.300 -0.000 0.000 2.774 42 Y HA 0.387 4.933 4.550 -0.007 0.000 0.305 42 Y C 0.304 176.190 175.900 -0.024 0.000 1.067 42 Y CA -0.445 57.653 58.100 -0.004 0.000 1.304 42 Y CB 0.354 38.824 38.460 0.016 0.000 1.209 42 Y HN 0.043 nan 8.280 nan 0.000 0.543 43 R N -0.107 120.403 120.500 0.017 0.000 2.740 43 R HA 0.451 4.803 4.340 0.021 0.000 0.273 43 R C -0.233 175.996 176.300 -0.119 0.000 0.998 43 R CA -0.706 55.351 56.100 -0.071 0.000 0.900 43 R CB 1.684 31.941 30.300 -0.071 0.000 1.223 43 R HN 0.257 nan 8.270 nan 0.000 0.466 44 S N -0.493 115.106 115.700 -0.167 0.000 2.645 44 S HA 0.134 4.617 4.470 0.021 0.000 0.266 44 S C 0.977 175.493 174.600 -0.141 0.000 1.258 44 S CA -0.267 57.849 58.200 -0.141 0.000 0.990 44 S CB 0.903 64.020 63.200 -0.138 0.000 0.967 44 S HN 0.499 nan 8.310 nan 0.000 0.556 45 T N 1.721 116.207 114.554 -0.114 0.000 2.720 45 T HA -0.107 4.256 4.350 0.021 0.000 0.268 45 T C 2.163 176.808 174.700 -0.091 0.000 1.037 45 T CA 1.693 63.732 62.100 -0.102 0.000 1.144 45 T CB -0.983 67.832 68.868 -0.089 0.000 0.864 45 T HN 0.818 nan 8.240 nan 0.000 0.444 46 A N 1.518 124.283 122.820 -0.092 0.000 1.883 46 A HA -0.203 4.129 4.320 0.021 0.000 0.217 46 A C 2.309 179.831 177.584 -0.103 0.000 1.186 46 A CA 1.675 53.666 52.037 -0.077 0.000 0.624 46 A CB -0.717 18.241 19.000 -0.070 0.000 0.822 46 A HN 0.566 nan 8.150 nan 0.000 0.444 47 Q N -0.834 118.832 119.800 -0.222 0.000 2.124 47 Q HA -0.177 4.176 4.340 0.021 0.000 0.202 47 Q C 2.337 178.266 176.000 -0.118 0.000 0.977 47 Q CA 1.482 57.047 55.803 -0.398 0.000 0.850 47 Q CB -0.199 27.993 28.738 -0.910 0.000 0.901 47 Q HN 0.622 nan 8.270 nan 0.000 0.429 48 R N 0.252 120.697 120.500 -0.092 0.000 2.105 48 R HA -0.145 4.207 4.340 0.021 0.000 0.239 48 R C 2.288 178.594 176.300 0.009 0.000 1.135 48 R CA 1.125 57.210 56.100 -0.025 0.000 0.967 48 R CB -0.037 30.226 30.300 -0.062 0.000 0.861 48 R HN 0.271 nan 8.270 nan 0.000 0.442 49 Q N 0.463 120.262 119.800 -0.002 0.000 2.170 49 Q HA -0.143 4.210 4.340 0.021 0.000 0.203 49 Q C 1.784 177.820 176.000 0.061 0.000 0.976 49 Q CA 1.163 56.976 55.803 0.016 0.000 0.858 49 Q CB -0.034 28.706 28.738 0.005 0.000 0.907 49 Q HN 0.377 nan 8.270 nan 0.000 0.433 50 E N 0.345 120.610 120.200 0.108 0.000 2.152 50 E HA -0.036 4.326 4.350 0.021 0.000 0.192 50 E C 2.123 178.835 176.600 0.187 0.000 0.983 50 E CA 0.418 56.924 56.400 0.177 0.000 0.818 50 E CB 0.006 29.905 29.700 0.332 0.000 0.758 50 E HN 0.416 nan 8.360 nan 0.000 0.467 51 I N 0.571 121.264 120.570 0.204 0.000 2.353 51 I HA -0.207 3.976 4.170 0.021 0.000 0.248 51 I C 2.472 178.658 176.117 0.116 0.000 1.119 51 I CA 0.745 62.146 61.300 0.169 0.000 1.417 51 I CB -0.155 37.946 38.000 0.168 0.000 1.078 51 I HN -0.028 nan 8.210 nan 0.000 0.421 52 R N 0.231 120.773 120.500 0.069 0.000 2.091 52 R HA -0.139 4.214 4.340 0.021 0.000 0.238 52 R C 2.307 178.668 176.300 0.102 0.000 1.136 52 R CA 1.996 58.128 56.100 0.052 0.000 0.959 52 R CB -0.707 29.603 30.300 0.016 0.000 0.856 52 R HN 0.318 nan 8.270 nan 0.000 0.437 53 T N 0.744 115.350 114.554 0.087 0.000 2.746 53 T HA -0.116 4.247 4.350 0.021 0.000 0.267 53 T C 1.939 176.689 174.700 0.083 0.000 1.039 53 T CA 1.419 63.565 62.100 0.076 0.000 1.142 53 T CB -0.206 68.699 68.868 0.062 0.000 0.866 53 T HN 0.392 nan 8.240 nan 0.000 0.444 54 A N 0.187 123.063 122.820 0.094 0.000 1.930 54 A HA -0.044 4.288 4.320 0.021 0.000 0.217 54 A C 2.074 179.720 177.584 0.104 0.000 1.175 54 A CA 1.217 53.298 52.037 0.074 0.000 0.627 54 A CB -0.955 18.078 19.000 0.054 0.000 0.815 54 A HN 0.544 nan 8.150 nan 0.000 0.443 55 Y N 0.527 120.832 120.300 0.009 0.000 2.128 55 Y HA -0.237 4.326 4.550 0.021 0.000 0.284 55 Y C 2.424 178.327 175.900 0.004 0.000 1.154 55 Y CA 2.442 60.546 58.100 0.007 0.000 1.149 55 Y CB -0.195 38.273 38.460 0.013 0.000 0.976 55 Y HN 0.267 nan 8.280 nan 0.000 0.505 56 K N -0.533 119.964 120.400 0.163 0.000 1.985 56 K HA -0.137 4.195 4.320 0.021 0.000 0.210 56 K C 2.142 178.743 176.600 0.002 0.000 1.047 56 K CA 2.393 58.722 56.287 0.070 0.000 0.932 56 K CB -0.950 31.598 32.500 0.079 0.000 0.716 56 K HN 0.225 nan 8.250 nan 0.000 0.439 57 T N -0.339 114.223 114.554 0.013 0.000 2.881 57 T HA -0.077 4.286 4.350 0.021 0.000 0.270 57 T C 1.396 176.078 174.700 -0.031 0.000 1.068 57 T CA 1.780 63.877 62.100 -0.006 0.000 1.131 57 T CB -0.164 68.707 68.868 0.006 0.000 0.871 57 T HN 0.342 nan 8.240 nan 0.000 0.479 58 T N 0.507 115.032 114.554 -0.049 0.000 3.000 58 T HA 0.277 4.639 4.350 0.021 0.000 0.248 58 T C 1.490 176.113 174.700 -0.127 0.000 1.034 58 T CA -0.024 62.033 62.100 -0.072 0.000 1.060 58 T CB 0.279 69.115 68.868 -0.053 0.000 0.983 58 T HN 0.184 nan 8.240 nan 0.000 0.482 59 I N 0.241 120.680 120.570 -0.218 0.000 3.708 59 I HA 0.286 4.469 4.170 0.021 0.000 0.302 59 I C 2.053 178.028 176.117 -0.236 0.000 1.255 59 I CA 0.731 61.834 61.300 -0.329 0.000 1.362 59 I CB -0.907 36.621 38.000 -0.787 0.000 1.100 59 I HN 0.414 nan 8.210 nan 0.000 0.434 60 G N 2.167 110.868 108.800 -0.165 0.000 2.159 60 G HA2 -0.278 3.694 3.960 0.021 0.000 0.256 60 G HA3 -0.278 3.694 3.960 0.021 0.000 0.256 60 G C 0.426 175.285 174.900 -0.069 0.000 0.977 60 G CA 0.077 45.123 45.100 -0.090 0.000 0.652 60 G HN 0.380 nan 8.290 nan 0.000 0.531 61 R N -0.246 120.192 120.500 -0.104 0.000 2.873 61 R HA 0.557 4.910 4.340 0.021 0.000 0.264 61 R C -1.007 175.412 176.300 0.200 0.000 1.026 61 R CA -0.751 55.364 56.100 0.026 0.000 1.002 61 R CB 1.130 31.445 30.300 0.024 0.000 1.174 61 R HN 0.208 nan 8.270 nan 0.000 0.488 62 D N 0.950 121.462 120.400 0.186 0.000 2.295 62 D HA 0.043 4.696 4.640 0.021 0.000 0.248 62 D C 0.669 177.079 176.300 0.183 0.000 1.154 62 D CA -0.390 53.709 54.000 0.165 0.000 0.857 62 D CB 1.040 41.888 40.800 0.081 0.000 1.117 62 D HN 0.276 nan 8.370 nan 0.000 0.468 63 L N 4.802 126.078 121.223 0.089 0.000 2.056 63 L HA -0.089 4.264 4.340 0.021 0.000 0.207 63 L C 1.686 178.456 176.870 -0.167 0.000 1.078 63 L CA 1.590 56.265 54.840 -0.275 0.000 0.749 63 L CB -0.353 41.408 42.059 -0.496 0.000 0.901 63 L HN 0.649 nan 8.230 nan 0.000 0.433 64 M N -0.879 118.671 119.600 -0.082 0.000 2.159 64 M HA -0.179 4.314 4.480 0.021 0.000 0.263 64 M C 1.868 178.145 176.300 -0.040 0.000 1.063 64 M CA 1.351 56.613 55.300 -0.065 0.000 1.110 64 M CB -1.337 31.240 32.600 -0.038 0.000 1.374 64 M HN 0.255 nan 8.290 nan 0.000 0.411 65 D N 0.645 121.039 120.400 -0.009 0.000 2.144 65 D HA -0.133 4.519 4.640 0.021 0.000 0.200 65 D C 1.600 177.906 176.300 0.010 0.000 0.978 65 D CA 1.096 55.100 54.000 0.008 0.000 0.833 65 D CB -0.174 40.643 40.800 0.028 0.000 0.961 65 D HN 0.294 nan 8.370 nan 0.000 0.470 66 D N 0.143 120.553 120.400 0.016 0.000 2.117 66 D HA -0.041 4.612 4.640 0.021 0.000 0.198 66 D C 2.384 178.675 176.300 -0.015 0.000 0.982 66 D CA 0.280 54.295 54.000 0.024 0.000 0.828 66 D CB -0.169 40.671 40.800 0.067 0.000 0.967 66 D HN 0.212 nan 8.370 nan 0.000 0.464 67 L N 0.611 121.797 121.223 -0.062 0.000 2.046 67 L HA -0.152 4.200 4.340 0.021 0.000 0.208 67 L C 2.390 179.228 176.870 -0.054 0.000 1.077 67 L CA 1.137 55.931 54.840 -0.077 0.000 0.747 67 L CB -0.236 41.749 42.059 -0.123 0.000 0.896 67 L HN -0.030 nan 8.230 nan 0.000 0.432 68 K N -0.090 120.285 120.400 -0.042 0.000 2.026 68 K HA -0.163 4.169 4.320 0.021 0.000 0.208 68 K C 2.381 178.976 176.600 -0.009 0.000 1.048 68 K CA 1.824 58.095 56.287 -0.028 0.000 0.929 68 K CB -0.237 32.252 32.500 -0.019 0.000 0.713 68 K HN 0.360 nan 8.250 nan 0.000 0.439 69 S N 0.986 116.687 115.700 0.001 0.000 2.406 69 S HA -0.084 4.399 4.470 0.021 0.000 0.228 69 S C 1.792 176.403 174.600 0.019 0.000 1.020 69 S CA 0.785 58.992 58.200 0.012 0.000 0.965 69 S CB -0.034 63.177 63.200 0.018 0.000 0.798 69 S HN 0.174 nan 8.310 nan 0.000 0.488 70 E N 1.028 121.241 120.200 0.021 0.000 2.158 70 E HA 0.213 4.576 4.350 0.021 0.000 0.191 70 E C 0.670 177.302 176.600 0.053 0.000 0.982 70 E CA 0.371 56.793 56.400 0.038 0.000 0.823 70 E CB -0.097 29.628 29.700 0.043 0.000 0.766 70 E HN 0.577 nan 8.360 nan 0.000 0.468 71 L N 0.359 121.606 121.223 0.041 0.000 2.358 71 L HA 0.330 4.683 4.340 0.021 0.000 0.268 71 L C 0.428 177.327 176.870 0.048 0.000 1.032 71 L CA -0.660 54.224 54.840 0.073 0.000 0.805 71 L CB 1.600 43.665 42.059 0.010 0.000 1.253 71 L HN -0.079 nan 8.230 nan 0.000 0.452 72 S N -0.882 114.867 115.700 0.080 0.000 2.625 72 S HA 0.873 5.355 4.470 0.021 0.000 0.271 72 S C -0.183 174.440 174.600 0.038 0.000 1.161 72 S CA -0.205 58.018 58.200 0.039 0.000 0.820 72 S CB 1.525 64.745 63.200 0.033 0.000 1.137 72 S HN 1.311 nan 8.310 nan 0.000 0.470 73 G N 2.108 110.903 108.800 -0.009 0.000 2.601 73 G HA2 -0.288 3.685 3.960 0.021 0.000 0.252 73 G HA3 -0.288 3.685 3.960 0.021 0.000 0.252 73 G C 0.379 175.216 174.900 -0.105 0.000 1.294 73 G CA 0.414 45.483 45.100 -0.052 0.000 0.912 73 G HN 0.819 nan 8.290 nan 0.000 0.574 74 N N -0.638 117.918 118.700 -0.241 0.000 2.166 74 N HA -0.075 4.678 4.740 0.021 0.000 0.186 74 N C 1.999 177.362 175.510 -0.245 0.000 1.019 74 N CA 1.855 54.629 53.050 -0.461 0.000 0.856 74 N CB -0.377 37.350 38.487 -1.266 0.000 0.993 74 N HN 0.488 nan 8.380 nan 0.000 0.426 75 F N 2.384 122.206 119.950 -0.214 0.000 2.095 75 F HA -0.140 4.398 4.527 0.018 0.000 0.298 75 F C 2.423 178.215 175.800 -0.013 0.000 1.104 75 F CA 1.430 59.425 58.000 -0.008 0.000 1.232 75 F CB -0.447 38.565 39.000 0.020 0.000 0.987 75 F HN 0.096 nan 8.300 nan 0.000 0.475 76 E N -0.280 119.836 120.200 -0.140 0.000 2.077 76 E HA -0.301 4.061 4.350 0.021 0.000 0.193 76 E C 2.313 178.803 176.600 -0.184 0.000 0.989 76 E CA 1.356 57.624 56.400 -0.219 0.000 0.800 76 E CB -0.360 29.289 29.700 -0.086 0.000 0.746 76 E HN 0.627 nan 8.360 nan 0.000 0.452 77 Q N 0.098 119.829 119.800 -0.115 0.000 2.084 77 Q HA -0.154 4.199 4.340 0.021 0.000 0.202 77 Q C 2.239 178.208 176.000 -0.051 0.000 0.978 77 Q CA 1.753 57.519 55.803 -0.062 0.000 0.844 77 Q CB 0.182 28.892 28.738 -0.046 0.000 0.898 77 Q HN 0.229 nan 8.270 nan 0.000 0.426 78 V N 1.041 120.922 119.914 -0.055 0.000 2.244 78 V HA -0.287 3.845 4.120 0.021 0.000 0.244 78 V C 2.384 178.382 176.094 -0.159 0.000 1.042 78 V CA 1.397 63.675 62.300 -0.036 0.000 1.006 78 V CB -0.601 31.270 31.823 0.082 0.000 0.641 78 V HN 0.407 nan 8.190 nan 0.000 0.446 79 I N -0.032 120.361 120.570 -0.295 0.000 2.151 79 I HA -0.266 3.916 4.170 0.021 0.000 0.243 79 I C 2.432 178.412 176.117 -0.228 0.000 1.080 79 I CA 1.988 63.094 61.300 -0.323 0.000 1.339 79 I CB -1.031 36.654 38.000 -0.525 0.000 1.039 79 I HN 0.297 nan 8.210 nan 0.000 0.409 80 L N 0.275 121.385 121.223 -0.189 0.000 2.201 80 L HA -0.110 4.242 4.340 0.021 0.000 0.212 80 L C 2.632 179.420 176.870 -0.137 0.000 1.105 80 L CA 1.209 55.971 54.840 -0.130 0.000 0.775 80 L CB -0.981 41.031 42.059 -0.078 0.000 0.913 80 L HN 0.293 nan 8.230 nan 0.000 0.440 81 G N -0.248 108.448 108.800 -0.173 0.000 2.402 81 G HA2 -0.238 3.734 3.960 0.021 0.000 0.216 81 G HA3 -0.238 3.734 3.960 0.021 0.000 0.216 81 G C 1.616 176.201 174.900 -0.526 0.000 1.162 81 G CA 0.428 45.291 45.100 -0.396 0.000 0.777 81 G HN 0.214 nan 8.290 nan 0.000 0.539 82 M N 0.078 119.482 119.600 -0.327 0.000 2.374 82 M HA 0.118 4.611 4.480 0.021 0.000 0.264 82 M C 2.134 178.308 176.300 -0.209 0.000 1.067 82 M CA 0.840 55.981 55.300 -0.265 0.000 1.103 82 M CB -0.038 32.445 32.600 -0.194 0.000 1.402 82 M HN 0.108 nan 8.290 nan 0.000 0.444 83 M N -0.811 118.679 119.600 -0.183 0.000 2.541 83 M HA 0.096 4.589 4.480 0.021 0.000 0.252 83 M C 0.341 176.580 176.300 -0.102 0.000 1.125 83 M CA 0.678 55.901 55.300 -0.128 0.000 1.091 83 M CB -0.786 31.744 32.600 -0.116 0.000 1.420 83 M HN -0.020 nan 8.290 nan 0.000 0.486 84 T N 3.838 118.319 114.554 -0.122 0.000 2.817 84 T HA 0.273 4.636 4.350 0.021 0.000 0.293 84 T C -2.296 172.383 174.700 -0.035 0.000 0.964 84 T CA -1.113 60.958 62.100 -0.049 0.000 1.085 84 T CB 0.880 69.764 68.868 0.026 0.000 0.921 84 T HN 0.126 nan 8.240 nan 0.000 0.502 85 P HA 0.040 nan 4.420 nan 0.000 0.265 85 P C 1.078 178.406 177.300 0.046 0.000 1.193 85 P CA 0.045 63.149 63.100 0.007 0.000 0.765 85 P CB 0.458 32.166 31.700 0.012 0.000 0.823 86 T N 2.430 117.004 114.554 0.033 0.000 2.602 86 T HA -0.185 4.178 4.350 0.021 0.000 0.264 86 T C 1.729 176.499 174.700 0.116 0.000 1.085 86 T CA 2.249 64.390 62.100 0.068 0.000 1.164 86 T CB -0.498 68.390 68.868 0.033 0.000 0.860 86 T HN 0.170 nan 8.240 nan 0.000 0.442 87 V N 0.876 120.841 119.914 0.084 0.000 2.453 87 V HA -0.055 4.077 4.120 0.021 0.000 0.247 87 V C 2.337 178.494 176.094 0.106 0.000 1.048 87 V CA 1.293 63.645 62.300 0.087 0.000 1.049 87 V CB -0.557 31.304 31.823 0.063 0.000 0.672 87 V HN 0.344 nan 8.190 nan 0.000 0.457 88 L N -0.605 120.678 121.223 0.101 0.000 2.093 88 L HA -0.159 4.193 4.340 0.021 0.000 0.208 88 L C 2.267 179.231 176.870 0.156 0.000 1.085 88 L CA 1.959 56.861 54.840 0.102 0.000 0.755 88 L CB -0.899 41.202 42.059 0.069 0.000 0.904 88 L HN 0.441 nan 8.230 nan 0.000 0.435 89 Y N 0.477 120.798 120.300 0.035 0.000 2.128 89 Y HA -0.267 4.298 4.550 0.024 0.000 0.284 89 Y C 2.249 178.185 175.900 0.060 0.000 1.154 89 Y CA 2.032 60.154 58.100 0.036 0.000 1.149 89 Y CB -0.438 38.030 38.460 0.014 0.000 0.976 89 Y HN 0.311 nan 8.280 nan 0.000 0.505 90 D N -0.609 119.810 120.400 0.031 0.000 2.097 90 D HA -0.184 4.468 4.640 0.021 0.000 0.195 90 D C 2.477 178.791 176.300 0.023 0.000 0.989 90 D CA 1.786 55.768 54.000 -0.029 0.000 0.827 90 D CB -0.562 40.271 40.800 0.055 0.000 0.966 90 D HN 0.271 nan 8.370 nan 0.000 0.456 91 V N 0.833 120.818 119.914 0.119 0.000 2.282 91 V HA -0.294 3.839 4.120 0.021 0.000 0.249 91 V C 2.447 178.681 176.094 0.235 0.000 1.057 91 V CA 1.801 64.254 62.300 0.255 0.000 1.032 91 V CB -0.521 31.450 31.823 0.245 0.000 0.645 91 V HN 0.266 nan 8.190 nan 0.000 0.447 92 Q N -0.954 118.922 119.800 0.127 0.000 2.119 92 Q HA -0.172 4.180 4.340 0.021 0.000 0.201 92 Q C 2.377 178.368 176.000 -0.014 0.000 0.972 92 Q CA 1.196 57.054 55.803 0.090 0.000 0.847 92 Q CB -0.139 28.650 28.738 0.085 0.000 0.903 92 Q HN 0.603 nan 8.270 nan 0.000 0.433 93 E N 0.700 120.824 120.200 -0.128 0.000 2.106 93 E HA -0.118 4.244 4.350 0.021 0.000 0.192 93 E C 2.080 178.647 176.600 -0.055 0.000 0.984 93 E CA 0.711 57.013 56.400 -0.163 0.000 0.806 93 E CB -0.041 29.464 29.700 -0.324 0.000 0.750 93 E HN 0.373 nan 8.360 nan 0.000 0.458 94 L N 0.400 121.626 121.223 0.005 0.000 2.027 94 L HA -0.168 4.185 4.340 0.021 0.000 0.206 94 L C 2.705 179.612 176.870 0.061 0.000 1.074 94 L CA 1.031 55.898 54.840 0.045 0.000 0.745 94 L CB -0.335 41.773 42.059 0.080 0.000 0.898 94 L HN 0.046 nan 8.230 nan 0.000 0.433 95 R N 0.998 121.549 120.500 0.085 0.000 2.083 95 R HA -0.227 4.126 4.340 0.021 0.000 0.237 95 R C 2.222 178.464 176.300 -0.097 0.000 1.137 95 R CA 1.894 57.939 56.100 -0.092 0.000 0.951 95 R CB -0.417 29.626 30.300 -0.429 0.000 0.851 95 R HN 0.187 nan 8.270 nan 0.000 0.434 96 K N -0.647 119.716 120.400 -0.062 0.000 2.097 96 K HA -0.067 4.266 4.320 0.021 0.000 0.206 96 K C 1.766 178.349 176.600 -0.028 0.000 1.049 96 K CA 1.412 57.672 56.287 -0.045 0.000 0.933 96 K CB -0.239 32.242 32.500 -0.032 0.000 0.717 96 K HN 0.266 nan 8.250 nan 0.000 0.442 97 A N 0.624 123.434 122.820 -0.017 0.000 2.015 97 A HA -0.103 4.230 4.320 0.021 0.000 0.219 97 A C 1.955 179.541 177.584 0.004 0.000 1.163 97 A CA 1.357 53.394 52.037 0.001 0.000 0.646 97 A CB -0.298 18.711 19.000 0.014 0.000 0.806 97 A HN 0.354 nan 8.150 nan 0.000 0.448 98 M N -0.822 118.773 119.600 -0.009 0.000 2.447 98 M HA 0.062 4.554 4.480 0.021 0.000 0.266 98 M C -0.070 176.219 176.300 -0.019 0.000 1.120 98 M CA 0.568 55.862 55.300 -0.010 0.000 1.166 98 M CB 0.151 32.742 32.600 -0.015 0.000 1.349 98 M HN -0.052 nan 8.290 nan 0.000 0.463 99 K N 2.475 122.854 120.400 -0.035 0.000 2.250 99 K HA 0.498 4.831 4.320 0.021 0.000 0.285 99 K C 0.007 176.593 176.600 -0.024 0.000 1.097 99 K CA 0.063 56.328 56.287 -0.036 0.000 0.913 99 K CB 0.244 32.709 32.500 -0.058 0.000 1.179 99 K HN 0.308 nan 8.250 nan 0.000 0.462 100 G N -0.037 108.753 108.800 -0.015 0.000 2.494 100 G HA2 0.402 4.374 3.960 0.021 0.000 0.308 100 G HA3 0.402 4.374 3.960 0.021 0.000 0.308 100 G C -0.034 174.862 174.900 -0.007 0.000 1.263 100 G CA -0.129 44.965 45.100 -0.010 0.000 0.840 100 G HN 0.276 nan 8.290 nan 0.000 0.479 101 A N -1.256 121.562 122.820 -0.005 0.000 1.930 101 A HA 0.581 4.914 4.320 0.021 0.000 0.215 101 A C 1.329 178.912 177.584 -0.002 0.000 1.176 101 A CA 1.919 53.954 52.037 -0.003 0.000 0.632 101 A CB -0.397 18.602 19.000 -0.002 0.000 0.819 101 A HN 1.926 nan 8.150 nan 0.000 0.445 102 G N -1.142 107.657 108.800 -0.000 0.000 2.662 102 G HA2 0.484 4.456 3.960 0.021 0.000 0.302 102 G HA3 0.484 4.456 3.960 0.021 0.000 0.302 102 G C -0.551 174.353 174.900 0.006 0.000 1.389 102 G CA -0.239 44.862 45.100 0.002 0.000 0.998 102 G HN 0.019 nan 8.290 nan 0.000 0.502 103 T N 0.952 115.515 114.554 0.015 0.000 2.903 103 T HA 0.125 4.487 4.350 0.021 0.000 0.314 103 T C 0.046 174.764 174.700 0.031 0.000 1.078 103 T CA 0.466 62.583 62.100 0.029 0.000 1.114 103 T CB 1.040 69.944 68.868 0.059 0.000 0.987 103 T HN 0.524 nan 8.240 nan 0.000 0.548 104 D N 1.559 121.981 120.400 0.036 0.000 2.524 104 D HA 0.135 4.788 4.640 0.021 0.000 0.222 104 D C 0.958 177.300 176.300 0.070 0.000 1.142 104 D CA -0.327 53.695 54.000 0.036 0.000 0.973 104 D CB 0.265 41.081 40.800 0.027 0.000 1.025 104 D HN 0.525 nan 8.370 nan 0.000 0.519 105 E N 1.264 121.509 120.200 0.076 0.000 2.204 105 E HA -0.100 4.263 4.350 0.021 0.000 0.195 105 E C 1.929 178.624 176.600 0.157 0.000 0.990 105 E CA 0.869 57.362 56.400 0.155 0.000 0.821 105 E CB 0.211 29.890 29.700 -0.035 0.000 0.750 105 E HN 0.592 nan 8.360 nan 0.000 0.477 106 G N 0.730 109.578 108.800 0.080 0.000 2.408 106 G HA2 -0.312 3.660 3.960 0.021 0.000 0.217 106 G HA3 -0.312 3.660 3.960 0.021 0.000 0.217 106 G C 1.749 176.722 174.900 0.121 0.000 1.150 106 G CA 0.822 45.977 45.100 0.092 0.000 0.776 106 G HN 0.425 nan 8.290 nan 0.000 0.542 107 C N 0.292 119.651 119.300 0.098 0.000 2.446 107 C HA 0.142 4.615 4.460 0.021 0.000 0.277 107 C C 2.911 177.960 174.990 0.098 0.000 1.275 107 C CA 0.774 59.845 59.018 0.089 0.000 1.727 107 C CB -1.136 26.634 27.740 0.050 0.000 2.010 107 C HN 0.401 nan 8.230 nan 0.000 0.486 108 L N 0.553 121.840 121.223 0.107 0.000 2.012 108 L HA -0.148 4.204 4.340 0.021 0.000 0.210 108 L C 2.557 179.484 176.870 0.095 0.000 1.073 108 L CA 1.855 56.747 54.840 0.086 0.000 0.748 108 L CB -0.612 41.508 42.059 0.102 0.000 0.891 108 L HN 0.370 nan 8.230 nan 0.000 0.431 109 I N -0.400 120.270 120.570 0.166 0.000 2.142 109 I HA -0.303 3.880 4.170 0.021 0.000 0.240 109 I C 2.669 178.861 176.117 0.124 0.000 1.078 109 I CA 1.372 62.763 61.300 0.152 0.000 1.343 109 I CB -0.384 37.742 38.000 0.210 0.000 1.046 109 I HN 0.325 nan 8.210 nan 0.000 0.405 110 E N 1.367 121.687 120.200 0.200 0.000 2.086 110 E HA -0.264 4.098 4.350 0.021 0.000 0.200 110 E C 2.254 179.000 176.600 0.244 0.000 1.012 110 E CA 1.828 58.408 56.400 0.300 0.000 0.812 110 E CB -0.041 29.845 29.700 0.310 0.000 0.743 110 E HN 0.485 nan 8.360 nan 0.000 0.453 111 I N 0.308 120.976 120.570 0.164 0.000 2.235 111 I HA -0.225 3.958 4.170 0.021 0.000 0.241 111 I C 2.445 178.604 176.117 0.070 0.000 1.085 111 I CA 0.561 61.938 61.300 0.128 0.000 1.378 111 I CB -0.156 37.890 38.000 0.076 0.000 1.076 111 I HN 0.146 nan 8.210 nan 0.000 0.415 112 L N 0.632 121.872 121.223 0.029 0.000 2.265 112 L HA -0.167 4.185 4.340 0.021 0.000 0.215 112 L C 2.587 179.441 176.870 -0.026 0.000 1.117 112 L CA 1.076 55.909 54.840 -0.011 0.000 0.782 112 L CB -0.538 41.495 42.059 -0.044 0.000 0.914 112 L HN 0.264 nan 8.230 nan 0.000 0.441 113 A N -0.728 122.067 122.820 -0.042 0.000 1.984 113 A HA -0.071 4.261 4.320 0.021 0.000 0.214 113 A C 2.355 179.860 177.584 -0.132 0.000 1.173 113 A CA 1.091 53.060 52.037 -0.113 0.000 0.673 113 A CB -0.219 18.659 19.000 -0.204 0.000 0.830 113 A HN 0.428 nan 8.150 nan 0.000 0.453 114 S N -1.227 114.430 115.700 -0.072 0.000 2.548 114 S HA 0.262 4.744 4.470 0.021 0.000 0.215 114 S C 0.686 175.340 174.600 0.091 0.000 0.976 114 S CA -0.352 57.842 58.200 -0.010 0.000 0.908 114 S CB -0.012 63.263 63.200 0.124 0.000 0.781 114 S HN 0.263 nan 8.310 nan 0.000 0.519 115 R N 3.321 123.863 120.500 0.070 0.000 2.410 115 R HA 0.464 4.817 4.340 0.021 0.000 0.288 115 R C 0.675 176.999 176.300 0.040 0.000 1.051 115 R CA -0.053 56.089 56.100 0.071 0.000 1.021 115 R CB 0.803 31.140 30.300 0.062 0.000 1.032 115 R HN 0.480 nan 8.270 nan 0.000 0.481 116 T N -0.092 114.488 114.554 0.044 0.000 2.766 116 T HA 0.207 4.570 4.350 0.021 0.000 0.295 116 T C -1.640 173.073 174.700 0.020 0.000 1.024 116 T CA -1.404 60.715 62.100 0.030 0.000 1.018 116 T CB 0.773 69.662 68.868 0.035 0.000 1.002 116 T HN 0.282 nan 8.240 nan 0.000 0.532 117 P HA -0.046 nan 4.420 nan 0.000 0.215 117 P C 1.240 178.547 177.300 0.011 0.000 1.153 117 P CA 1.107 64.212 63.100 0.008 0.000 0.853 117 P CB 0.012 31.715 31.700 0.005 0.000 0.788 118 E N -0.259 119.951 120.200 0.016 0.000 2.106 118 E HA -0.168 4.195 4.350 0.021 0.000 0.192 118 E C 1.927 178.541 176.600 0.022 0.000 0.984 118 E CA 1.069 57.480 56.400 0.017 0.000 0.806 118 E CB -0.618 29.093 29.700 0.018 0.000 0.750 118 E HN 0.409 nan 8.360 nan 0.000 0.458 119 E N 0.365 120.581 120.200 0.028 0.000 2.072 119 E HA -0.138 4.224 4.350 0.021 0.000 0.191 119 E C 1.914 178.533 176.600 0.032 0.000 0.985 119 E CA 0.632 57.054 56.400 0.035 0.000 0.801 119 E CB -0.022 29.705 29.700 0.045 0.000 0.750 119 E HN 0.191 nan 8.360 nan 0.000 0.452 120 I N 1.107 121.691 120.570 0.022 0.000 2.361 120 I HA -0.232 3.950 4.170 0.021 0.000 0.251 120 I C 2.492 178.615 176.117 0.010 0.000 1.133 120 I CA 1.268 62.575 61.300 0.011 0.000 1.413 120 I CB -0.746 37.253 38.000 -0.002 0.000 1.073 120 I HN 0.113 nan 8.210 nan 0.000 0.424 121 R N 1.085 121.593 120.500 0.013 0.000 2.073 121 R HA -0.107 4.246 4.340 0.021 0.000 0.229 121 R C 2.433 178.748 176.300 0.024 0.000 1.120 121 R CA 1.034 57.143 56.100 0.014 0.000 0.967 121 R CB -0.011 30.296 30.300 0.011 0.000 0.862 121 R HN 0.240 nan 8.270 nan 0.000 0.436 122 R N 0.116 120.634 120.500 0.029 0.000 2.075 122 R HA -0.058 4.295 4.340 0.021 0.000 0.232 122 R C 2.356 178.688 176.300 0.054 0.000 1.126 122 R CA 1.578 57.700 56.100 0.037 0.000 0.963 122 R CB -0.341 29.981 30.300 0.036 0.000 0.858 122 R HN 0.269 nan 8.270 nan 0.000 0.435 123 I N 1.209 121.813 120.570 0.058 0.000 2.226 123 I HA -0.302 3.880 4.170 0.021 0.000 0.245 123 I C 2.031 178.212 176.117 0.105 0.000 1.100 123 I CA 1.115 62.465 61.300 0.084 0.000 1.374 123 I CB -0.295 37.741 38.000 0.061 0.000 1.057 123 I HN 0.209 nan 8.210 nan 0.000 0.413 124 N N 0.350 119.086 118.700 0.059 0.000 2.120 124 N HA -0.247 4.506 4.740 0.021 0.000 0.188 124 N C 1.823 177.393 175.510 0.099 0.000 1.024 124 N CA 1.280 54.365 53.050 0.058 0.000 0.852 124 N CB -0.292 38.204 38.487 0.014 0.000 1.003 124 N HN 0.482 nan 8.380 nan 0.000 0.424 125 Q N 0.509 120.351 119.800 0.071 0.000 2.050 125 Q HA -0.092 4.260 4.340 0.021 0.000 0.202 125 Q C 1.365 177.405 176.000 0.067 0.000 0.980 125 Q CA 1.525 57.364 55.803 0.059 0.000 0.840 125 Q CB -0.081 28.679 28.738 0.037 0.000 0.898 125 Q HN 0.245 nan 8.270 nan 0.000 0.424 126 T N 0.279 114.878 114.554 0.074 0.000 2.821 126 T HA -0.156 4.206 4.350 0.021 0.000 0.267 126 T C 1.411 176.148 174.700 0.062 0.000 1.046 126 T CA 1.297 63.428 62.100 0.051 0.000 1.139 126 T CB -0.480 68.421 68.868 0.055 0.000 0.871 126 T HN 0.399 nan 8.240 nan 0.000 0.454 127 Y N 1.944 122.267 120.300 0.038 0.000 2.114 127 Y HA -0.225 4.337 4.550 0.020 0.000 0.284 127 Y C 2.788 178.743 175.900 0.092 0.000 1.143 127 Y CA 1.957 60.128 58.100 0.117 0.000 1.135 127 Y CB -0.398 38.146 38.460 0.140 0.000 0.980 127 Y HN 0.108 nan 8.280 nan 0.000 0.499 128 Q N 0.143 120.107 119.800 0.273 0.000 2.096 128 Q HA -0.193 4.160 4.340 0.021 0.000 0.204 128 Q C 1.928 177.944 176.000 0.026 0.000 0.982 128 Q CA 2.143 58.044 55.803 0.164 0.000 0.850 128 Q CB -0.628 28.186 28.738 0.127 0.000 0.901 128 Q HN 0.511 nan 8.270 nan 0.000 0.422 129 L N 0.201 121.416 121.223 -0.014 0.000 2.017 129 L HA -0.164 4.188 4.340 0.021 0.000 0.208 129 L C 2.558 179.331 176.870 -0.162 0.000 1.073 129 L CA 2.190 56.990 54.840 -0.066 0.000 0.745 129 L CB -0.874 41.152 42.059 -0.055 0.000 0.894 129 L HN 0.378 nan 8.230 nan 0.000 0.432 130 Q N -1.841 117.783 119.800 -0.293 0.000 2.123 130 Q HA -0.165 4.187 4.340 0.021 0.000 0.199 130 Q C 1.205 176.697 176.000 -0.847 0.000 0.966 130 Q CA 1.677 57.126 55.803 -0.591 0.000 0.845 130 Q CB 0.009 28.274 28.738 -0.788 0.000 0.907 130 Q HN 0.572 nan 8.270 nan 0.000 0.439 131 Y N -2.042 118.127 120.300 -0.220 0.000 2.481 131 Y HA 0.404 4.966 4.550 0.020 0.000 0.247 131 Y C 1.401 177.244 175.900 -0.095 0.000 1.151 131 Y CA 0.050 58.024 58.100 -0.211 0.000 1.238 131 Y CB 0.935 39.153 38.460 -0.404 0.000 1.179 131 Y HN 0.185 nan 8.280 nan 0.000 0.524 132 G N 1.241 110.050 108.800 0.015 0.000 2.245 132 G HA2 -0.311 3.661 3.960 0.021 0.000 0.264 132 G HA3 -0.311 3.661 3.960 0.021 0.000 0.264 132 G C 0.459 175.406 174.900 0.080 0.000 0.985 132 G CA 0.537 45.661 45.100 0.039 0.000 0.625 132 G HN 0.450 nan 8.290 nan 0.000 0.536 133 R N -0.365 120.220 120.500 0.141 0.000 2.867 133 R HA 0.729 5.081 4.340 0.021 0.000 0.268 133 R C 0.152 176.607 176.300 0.257 0.000 1.014 133 R CA -0.077 56.117 56.100 0.157 0.000 0.946 133 R CB 1.092 31.473 30.300 0.134 0.000 1.208 133 R HN 0.617 nan 8.270 nan 0.000 0.477 134 S N 0.906 116.711 115.700 0.174 0.000 2.580 134 S HA 0.059 4.542 4.470 0.021 0.000 0.274 134 S C 1.124 175.761 174.600 0.061 0.000 1.329 134 S CA -0.855 57.432 58.200 0.146 0.000 1.036 134 S CB 1.156 64.386 63.200 0.050 0.000 0.919 134 S HN 0.680 nan 8.310 nan 0.000 0.515 135 L N 1.357 122.464 121.223 -0.192 0.000 2.081 135 L HA -0.122 4.231 4.340 0.021 0.000 0.212 135 L C 2.408 179.097 176.870 -0.301 0.000 1.080 135 L CA 2.227 56.674 54.840 -0.655 0.000 0.754 135 L CB -1.054 40.559 42.059 -0.743 0.000 0.893 135 L HN 1.016 nan 8.230 nan 0.000 0.433 136 E N -0.954 119.144 120.200 -0.171 0.000 2.110 136 E HA -0.242 4.120 4.350 0.021 0.000 0.193 136 E C 1.601 178.150 176.600 -0.086 0.000 0.988 136 E CA 1.322 57.650 56.400 -0.121 0.000 0.804 136 E CB -0.021 29.628 29.700 -0.085 0.000 0.745 136 E HN 0.597 nan 8.360 nan 0.000 0.458 137 D N 0.738 121.109 120.400 -0.048 0.000 2.117 137 D HA -0.139 4.514 4.640 0.021 0.000 0.198 137 D C 1.474 177.759 176.300 -0.025 0.000 0.982 137 D CA 0.982 54.969 54.000 -0.021 0.000 0.828 137 D CB -0.242 40.568 40.800 0.016 0.000 0.967 137 D HN 0.193 nan 8.370 nan 0.000 0.464 138 D N 0.071 120.458 120.400 -0.022 0.000 2.183 138 D HA -0.018 4.634 4.640 0.021 0.000 0.203 138 D C 2.259 178.521 176.300 -0.063 0.000 0.969 138 D CA 0.197 54.186 54.000 -0.019 0.000 0.842 138 D CB -0.087 40.735 40.800 0.035 0.000 0.957 138 D HN 0.251 nan 8.370 nan 0.000 0.484 139 I N 0.624 121.130 120.570 -0.107 0.000 2.202 139 I HA -0.222 3.961 4.170 0.021 0.000 0.242 139 I C 2.420 178.472 176.117 -0.108 0.000 1.091 139 I CA 0.935 62.160 61.300 -0.126 0.000 1.368 139 I CB -0.085 37.814 38.000 -0.168 0.000 1.058 139 I HN -0.091 nan 8.210 nan 0.000 0.410 140 R N 0.223 120.666 120.500 -0.095 0.000 2.127 140 R HA -0.139 4.213 4.340 0.021 0.000 0.238 140 R C 2.409 178.666 176.300 -0.073 0.000 1.134 140 R CA 1.653 57.703 56.100 -0.083 0.000 0.975 140 R CB -0.403 29.859 30.300 -0.064 0.000 0.865 140 R HN 0.330 nan 8.270 nan 0.000 0.447 141 S N 0.668 116.334 115.700 -0.056 0.000 2.395 141 S HA -0.074 4.409 4.470 0.021 0.000 0.225 141 S C 0.834 175.405 174.600 -0.049 0.000 1.027 141 S CA 1.267 59.441 58.200 -0.045 0.000 0.965 141 S CB 0.076 63.260 63.200 -0.026 0.000 0.812 141 S HN 0.332 nan 8.310 nan 0.000 0.482 142 D N 0.527 120.899 120.400 -0.047 0.000 2.369 142 D HA 0.128 4.780 4.640 0.021 0.000 0.211 142 D C 0.630 176.916 176.300 -0.023 0.000 1.077 142 D CA 0.295 54.275 54.000 -0.033 0.000 0.842 142 D CB 0.585 41.374 40.800 -0.017 0.000 0.947 142 D HN 0.430 nan 8.370 nan 0.000 0.509 143 T N -3.095 111.431 114.554 -0.048 0.000 2.916 143 T HA 0.797 5.160 4.350 0.021 0.000 0.292 143 T C -0.155 174.467 174.700 -0.129 0.000 1.064 143 T CA -0.730 61.364 62.100 -0.010 0.000 1.011 143 T CB 2.240 71.115 68.868 0.013 0.000 1.152 143 T HN -0.214 nan 8.240 nan 0.000 0.510 144 S N 0.015 115.609 115.700 -0.177 0.000 2.627 144 S HA 0.823 5.305 4.470 0.021 0.000 0.283 144 S C -0.934 173.421 174.600 -0.407 0.000 1.127 144 S CA -0.772 57.100 58.200 -0.548 0.000 0.863 144 S CB 0.678 63.147 63.200 -1.219 0.000 1.121 144 S HN 0.855 nan 8.310 nan 0.000 0.479 145 F N -0.159 119.806 119.950 0.025 0.000 2.169 145 F HA -0.284 4.256 4.527 0.021 0.000 0.314 145 F C 1.723 177.498 175.800 -0.041 0.000 0.318 145 F CA 0.712 58.705 58.000 -0.011 0.000 0.904 145 F CB -1.492 37.496 39.000 -0.020 0.000 4.078 145 F HN 0.565 nan 8.300 nan 0.000 0.173 146 M N -0.523 119.142 119.600 0.108 0.000 2.229 146 M HA -0.028 4.464 4.480 0.021 0.000 0.264 146 M C 1.837 178.164 176.300 0.044 0.000 1.063 146 M CA 1.502 56.711 55.300 -0.153 0.000 1.114 146 M CB -0.861 31.256 32.600 -0.805 0.000 1.387 146 M HN 0.438 nan 8.290 nan 0.000 0.420 147 F N 0.454 120.425 119.950 0.035 0.000 2.134 147 F HA -0.218 4.321 4.527 0.020 0.000 0.299 147 F C 2.402 178.248 175.800 0.077 0.000 1.097 147 F CA 2.161 60.257 58.000 0.160 0.000 1.264 147 F CB -0.832 38.249 39.000 0.134 0.000 1.001 147 F HN 0.342 nan 8.300 nan 0.000 0.479 148 Q N 0.383 120.118 119.800 -0.109 0.000 2.030 148 Q HA -0.298 4.054 4.340 0.021 0.000 0.204 148 Q C 2.517 178.409 176.000 -0.180 0.000 0.986 148 Q CA 2.079 57.746 55.803 -0.228 0.000 0.843 148 Q CB -0.412 28.245 28.738 -0.136 0.000 0.904 148 Q HN 0.436 nan 8.270 nan 0.000 0.420 149 R N -0.398 120.053 120.500 -0.081 0.000 2.091 149 R HA -0.145 4.207 4.340 0.021 0.000 0.238 149 R C 2.203 178.471 176.300 -0.054 0.000 1.136 149 R CA 1.643 57.709 56.100 -0.056 0.000 0.959 149 R CB -0.245 30.041 30.300 -0.023 0.000 0.856 149 R HN 0.223 nan 8.270 nan 0.000 0.437 150 V N 0.849 120.759 119.914 -0.005 0.000 2.343 150 V HA -0.234 3.899 4.120 0.021 0.000 0.247 150 V C 2.225 178.263 176.094 -0.094 0.000 1.051 150 V CA 1.713 64.023 62.300 0.017 0.000 1.036 150 V CB -0.370 31.551 31.823 0.164 0.000 0.654 150 V HN 0.355 nan 8.190 nan 0.000 0.451 151 L N -0.673 120.416 121.223 -0.223 0.000 2.156 151 L HA -0.091 4.261 4.340 0.021 0.000 0.208 151 L C 2.418 179.184 176.870 -0.174 0.000 1.095 151 L CA 0.777 55.469 54.840 -0.248 0.000 0.770 151 L CB -0.552 41.257 42.059 -0.418 0.000 0.914 151 L HN 0.200 nan 8.230 nan 0.000 0.439 152 V N -1.010 118.811 119.914 -0.155 0.000 2.515 152 V HA -0.220 3.912 4.120 0.021 0.000 0.250 152 V C 2.540 178.580 176.094 -0.090 0.000 1.058 152 V CA 1.721 63.950 62.300 -0.118 0.000 1.064 152 V CB 0.084 31.846 31.823 -0.103 0.000 0.675 152 V HN 0.355 nan 8.190 nan 0.000 0.461 153 S N -0.043 115.609 115.700 -0.081 0.000 2.355 153 S HA -0.056 4.427 4.470 0.021 0.000 0.222 153 S C 1.896 176.461 174.600 -0.058 0.000 1.031 153 S CA 1.328 59.490 58.200 -0.064 0.000 0.993 153 S CB -0.274 62.892 63.200 -0.057 0.000 0.859 153 S HN 0.450 nan 8.310 nan 0.000 0.453 154 L N 1.876 123.061 121.223 -0.064 0.000 2.042 154 L HA -0.135 4.217 4.340 0.021 0.000 0.210 154 L C 2.717 179.550 176.870 -0.060 0.000 1.076 154 L CA 1.481 56.287 54.840 -0.057 0.000 0.749 154 L CB -0.847 41.174 42.059 -0.063 0.000 0.893 154 L HN 0.437 nan 8.230 nan 0.000 0.432 155 S N 0.075 115.727 115.700 -0.079 0.000 2.442 155 S HA -0.156 4.327 4.470 0.021 0.000 0.236 155 S C 2.047 176.609 174.600 -0.064 0.000 1.007 155 S CA 0.845 58.995 58.200 -0.084 0.000 0.965 155 S CB -0.349 62.781 63.200 -0.116 0.000 0.773 155 S HN 0.365 nan 8.310 nan 0.000 0.504 156 A N 1.395 124.182 122.820 -0.055 0.000 2.066 156 A HA 0.437 4.769 4.320 0.021 0.000 0.218 156 A C 1.949 179.515 177.584 -0.031 0.000 1.157 156 A CA 0.823 52.836 52.037 -0.041 0.000 0.670 156 A CB -1.547 17.429 19.000 -0.039 0.000 0.804 156 A HN 1.615 nan 8.150 nan 0.000 0.453 157 G N -1.338 107.443 108.800 -0.030 0.000 2.305 157 G HA2 -0.101 3.871 3.960 0.021 0.000 0.287 157 G HA3 -0.101 3.871 3.960 0.021 0.000 0.287 157 G C 0.752 175.642 174.900 -0.016 0.000 1.036 157 G CA 0.537 45.625 45.100 -0.021 0.000 0.887 157 G HN 1.376 nan 8.290 nan 0.000 0.505 158 G N -0.724 108.064 108.800 -0.020 0.000 3.591 158 G HA2 0.372 4.344 3.960 0.021 0.000 0.282 158 G HA3 0.372 4.344 3.960 0.021 0.000 0.282 158 G C 0.617 175.507 174.900 -0.017 0.000 1.238 158 G CA -0.032 45.057 45.100 -0.018 0.000 0.993 158 G HN 0.627 nan 8.290 nan 0.000 0.542 159 R N 1.123 121.614 120.500 -0.014 0.000 2.401 159 R HA 0.117 4.469 4.340 0.021 0.000 0.299 159 R C -0.389 175.904 176.300 -0.011 0.000 1.064 159 R CA -0.538 55.553 56.100 -0.014 0.000 1.000 159 R CB 0.364 30.658 30.300 -0.009 0.000 0.973 159 R HN 0.220 nan 8.270 nan 0.000 0.438 160 D N 3.004 123.394 120.400 -0.016 0.000 2.488 160 D HA -0.091 4.561 4.640 0.021 0.000 0.238 160 D C 0.086 176.388 176.300 0.003 0.000 1.138 160 D CA 0.717 54.711 54.000 -0.009 0.000 0.873 160 D CB 0.890 41.680 40.800 -0.016 0.000 1.183 160 D HN 0.579 nan 8.370 nan 0.000 0.458 161 E N 0.938 121.143 120.200 0.009 0.000 2.489 161 E HA 0.068 4.431 4.350 0.021 0.000 0.204 161 E C 0.457 177.073 176.600 0.027 0.000 1.006 161 E CA -0.235 56.175 56.400 0.016 0.000 0.936 161 E CB 0.318 30.026 29.700 0.013 0.000 1.002 161 E HN 0.555 nan 8.360 nan 0.000 0.488 162 S N 0.487 116.207 115.700 0.033 0.000 2.641 162 S HA 0.174 4.657 4.470 0.021 0.000 0.261 162 S C 0.693 175.338 174.600 0.075 0.000 1.257 162 S CA -0.541 57.690 58.200 0.051 0.000 0.983 162 S CB 0.741 63.974 63.200 0.055 0.000 0.990 162 S HN -0.049 nan 8.310 nan 0.000 0.572 163 N N -0.814 117.943 118.700 0.095 0.000 2.234 163 N HA 0.209 4.961 4.740 0.021 0.000 0.227 163 N C -1.098 174.488 175.510 0.125 0.000 1.151 163 N CA -0.330 52.777 53.050 0.096 0.000 0.865 163 N CB -0.270 38.261 38.487 0.072 0.000 1.066 163 N HN 0.666 nan 8.380 nan 0.000 0.515 164 Y N 1.166 121.474 120.300 0.014 0.000 2.610 164 Y HA 0.179 4.741 4.550 0.020 0.000 0.332 164 Y C -0.295 175.626 175.900 0.035 0.000 1.201 164 Y CA 0.341 58.447 58.100 0.010 0.000 1.465 164 Y CB 0.386 38.846 38.460 0.000 0.000 1.283 164 Y HN -0.013 nan 8.280 nan 0.000 0.563 165 L N 7.017 127.853 121.223 -0.645 0.000 2.349 165 L HA 0.293 4.646 4.340 0.021 0.000 0.278 165 L C -1.153 175.210 176.870 -0.845 0.000 0.996 165 L CA -0.646 53.859 54.840 -0.558 0.000 0.825 165 L CB 1.156 42.963 42.059 -0.421 0.000 1.243 165 L HN 0.665 nan 8.230 nan 0.000 0.412 166 D N 3.642 123.727 120.400 -0.526 0.000 2.441 166 D HA 0.098 4.750 4.640 0.021 0.000 0.231 166 D C 0.396 176.606 176.300 -0.150 0.000 1.073 166 D CA -0.228 53.582 54.000 -0.317 0.000 0.850 166 D CB 1.416 42.169 40.800 -0.077 0.000 1.062 166 D HN 0.524 nan 8.370 nan 0.000 0.524 167 D N 2.800 123.107 120.400 -0.155 0.000 2.117 167 D HA -0.165 4.488 4.640 0.021 0.000 0.197 167 D C 1.649 177.910 176.300 -0.064 0.000 0.987 167 D CA 1.039 54.966 54.000 -0.123 0.000 0.829 167 D CB 0.327 41.064 40.800 -0.106 0.000 0.961 167 D HN 0.562 nan 8.370 nan 0.000 0.460 168 A N 1.079 123.881 122.820 -0.029 0.000 1.902 168 A HA -0.152 4.181 4.320 0.021 0.000 0.217 168 A C 2.184 179.782 177.584 0.023 0.000 1.181 168 A CA 0.870 52.906 52.037 -0.000 0.000 0.623 168 A CB -0.663 18.346 19.000 0.014 0.000 0.818 168 A HN 0.175 nan 8.150 nan 0.000 0.443 169 L N -0.568 120.686 121.223 0.051 0.000 2.017 169 L HA -0.149 4.204 4.340 0.021 0.000 0.208 169 L C 2.537 179.486 176.870 0.132 0.000 1.073 169 L CA 2.426 57.337 54.840 0.118 0.000 0.745 169 L CB -0.493 41.676 42.059 0.184 0.000 0.894 169 L HN 0.567 nan 8.230 nan 0.000 0.432 170 M N -0.997 118.617 119.600 0.023 0.000 2.108 170 M HA -0.286 4.206 4.480 0.021 0.000 0.261 170 M C 2.390 178.663 176.300 -0.044 0.000 1.066 170 M CA 1.867 57.068 55.300 -0.165 0.000 1.107 170 M CB -0.218 32.180 32.600 -0.336 0.000 1.356 170 M HN 0.229 nan 8.290 nan 0.000 0.406 171 R N -0.400 120.086 120.500 -0.023 0.000 2.075 171 R HA -0.180 4.173 4.340 0.021 0.000 0.232 171 R C 2.288 178.607 176.300 0.032 0.000 1.126 171 R CA 1.734 57.833 56.100 -0.002 0.000 0.963 171 R CB -0.454 29.838 30.300 -0.013 0.000 0.858 171 R HN 0.430 nan 8.270 nan 0.000 0.435 172 Q N 1.118 120.946 119.800 0.047 0.000 2.119 172 Q HA -0.155 4.197 4.340 0.021 0.000 0.201 172 Q C 1.183 177.242 176.000 0.099 0.000 0.972 172 Q CA 1.747 57.590 55.803 0.066 0.000 0.847 172 Q CB -0.107 28.670 28.738 0.065 0.000 0.903 172 Q HN 0.185 nan 8.270 nan 0.000 0.433 173 D N -0.258 120.214 120.400 0.121 0.000 2.097 173 D HA -0.126 4.527 4.640 0.021 0.000 0.195 173 D C 1.604 178.018 176.300 0.190 0.000 0.989 173 D CA 1.664 55.764 54.000 0.166 0.000 0.827 173 D CB -0.417 40.515 40.800 0.219 0.000 0.966 173 D HN 0.405 nan 8.370 nan 0.000 0.456 174 A N 0.499 123.419 122.820 0.167 0.000 1.969 174 A HA -0.206 4.126 4.320 0.021 0.000 0.218 174 A C 2.123 179.847 177.584 0.233 0.000 1.169 174 A CA 1.601 53.783 52.037 0.242 0.000 0.635 174 A CB -0.494 18.607 19.000 0.167 0.000 0.810 174 A HN 0.111 nan 8.150 nan 0.000 0.445 175 Q N 0.462 120.347 119.800 0.143 0.000 2.079 175 Q HA -0.160 4.193 4.340 0.021 0.000 0.200 175 Q C 1.276 177.383 176.000 0.179 0.000 0.974 175 Q CA 2.124 58.007 55.803 0.134 0.000 0.840 175 Q CB -0.366 28.420 28.738 0.080 0.000 0.898 175 Q HN 0.602 nan 8.270 nan 0.000 0.430 176 D N -0.570 119.927 120.400 0.163 0.000 2.117 176 D HA -0.123 4.529 4.640 0.021 0.000 0.198 176 D C 1.656 178.044 176.300 0.147 0.000 0.982 176 D CA 0.646 54.735 54.000 0.149 0.000 0.828 176 D CB -0.022 40.873 40.800 0.157 0.000 0.967 176 D HN 0.228 nan 8.370 nan 0.000 0.464 177 L N 0.049 121.409 121.223 0.228 0.000 2.083 177 L HA -0.185 4.168 4.340 0.021 0.000 0.209 177 L C 2.291 179.225 176.870 0.105 0.000 1.083 177 L CA 1.236 56.196 54.840 0.201 0.000 0.752 177 L CB -1.135 41.147 42.059 0.372 0.000 0.899 177 L HN 0.134 nan 8.230 nan 0.000 0.433 178 Y N 1.289 121.688 120.300 0.165 0.000 2.200 178 Y HA -0.219 4.343 4.550 0.021 0.000 0.290 178 Y C 2.589 178.417 175.900 -0.120 0.000 1.137 178 Y CA 1.699 59.836 58.100 0.062 0.000 1.163 178 Y CB -0.043 38.380 38.460 -0.063 0.000 0.988 178 Y HN 0.262 nan 8.280 nan 0.000 0.518 179 E N -0.299 119.826 120.200 -0.126 0.000 2.047 179 E HA -0.180 4.183 4.350 0.021 0.000 0.191 179 E C 2.381 178.779 176.600 -0.336 0.000 0.987 179 E CA 0.932 57.195 56.400 -0.227 0.000 0.799 179 E CB -0.329 29.331 29.700 -0.066 0.000 0.752 179 E HN 0.534 nan 8.360 nan 0.000 0.449 180 A N 1.216 123.809 122.820 -0.378 0.000 1.883 180 A HA -0.152 4.181 4.320 0.021 0.000 0.217 180 A C 2.435 179.384 177.584 -1.058 0.000 1.186 180 A CA 1.894 53.585 52.037 -0.578 0.000 0.624 180 A CB -1.282 17.354 19.000 -0.607 0.000 0.822 180 A HN 0.378 nan 8.150 nan 0.000 0.444 181 G N -0.675 107.268 108.800 -1.427 0.000 2.418 181 G HA2 -0.233 3.740 3.960 0.021 0.000 0.217 181 G HA3 -0.233 3.740 3.960 0.021 0.000 0.217 181 G C 1.424 175.924 174.900 -0.668 0.000 1.158 181 G CA 0.952 45.204 45.100 -1.415 0.000 0.771 181 G HN 0.644 nan 8.290 nan 0.000 0.545 182 E N 0.138 119.997 120.200 -0.569 0.000 2.160 182 E HA -0.091 4.272 4.350 0.021 0.000 0.195 182 E C 1.370 177.799 176.600 -0.284 0.000 0.991 182 E CA 0.657 56.809 56.400 -0.414 0.000 0.810 182 E CB 0.040 29.466 29.700 -0.458 0.000 0.742 182 E HN 0.177 nan 8.360 nan 0.000 0.466 183 K N 0.758 120.977 120.400 -0.303 0.000 2.596 183 K HA 0.080 4.413 4.320 0.021 0.000 0.211 183 K C -0.213 176.307 176.600 -0.133 0.000 1.046 183 K CA -0.009 56.170 56.287 -0.180 0.000 1.202 183 K CB 0.198 32.617 32.500 -0.134 0.000 0.925 183 K HN 0.073 nan 8.250 nan 0.000 0.486 184 K N -0.313 119.997 120.400 -0.151 0.000 3.069 184 K HA -0.190 4.142 4.320 0.021 0.000 0.267 184 K C -0.967 175.750 176.600 0.195 0.000 1.082 184 K CA 0.687 56.992 56.287 0.030 0.000 0.782 184 K CB -1.879 30.662 32.500 0.067 0.000 1.230 184 K HN 0.360 nan 8.250 nan 0.000 0.488 185 W N -2.132 119.118 121.300 -0.084 0.000 6.170 185 W HA -0.250 4.423 4.660 0.022 0.000 0.394 185 W C 1.214 177.789 176.519 0.094 0.000 1.480 185 W CA 0.590 57.832 57.345 -0.172 0.000 1.027 185 W CB -1.882 27.507 29.460 -0.118 0.000 2.638 185 W HN 0.501 nan 8.180 nan 0.000 1.547 186 G N -1.943 106.985 108.800 0.213 0.000 2.759 186 G HA2 0.230 4.202 3.960 0.021 0.000 0.208 186 G HA3 0.230 4.202 3.960 0.021 0.000 0.208 186 G C 0.460 175.471 174.900 0.185 0.000 1.076 186 G CA 0.691 45.904 45.100 0.188 0.000 0.789 186 G HN 0.162 nan 8.290 nan 0.000 0.546 187 T N 0.828 115.486 114.554 0.174 0.000 2.948 187 T HA 0.377 4.739 4.350 0.021 0.000 0.285 187 T C -0.268 174.570 174.700 0.229 0.000 1.019 187 T CA -0.366 61.821 62.100 0.144 0.000 1.013 187 T CB 1.358 70.269 68.868 0.071 0.000 1.117 187 T HN 0.177 nan 8.240 nan 0.000 0.533 188 D N 1.153 121.643 120.400 0.151 0.000 2.704 188 D HA -0.156 4.497 4.640 0.021 0.000 0.232 188 D C 0.799 177.189 176.300 0.151 0.000 1.183 188 D CA 0.489 54.571 54.000 0.137 0.000 0.647 188 D CB -0.334 40.546 40.800 0.133 0.000 1.013 188 D HN 0.613 nan 8.370 nan 0.000 0.415 189 E N -0.472 119.767 120.200 0.064 0.000 2.097 189 E HA -0.213 4.150 4.350 0.021 0.000 0.196 189 E C 2.401 178.717 176.600 -0.474 0.000 1.000 189 E CA 1.643 57.861 56.400 -0.303 0.000 0.804 189 E CB -0.146 29.479 29.700 -0.124 0.000 0.740 189 E HN 0.554 nan 8.360 nan 0.000 0.454 190 V N -0.465 119.338 119.914 -0.185 0.000 2.469 190 V HA -0.274 3.859 4.120 0.021 0.000 0.251 190 V C 1.851 177.885 176.094 -0.099 0.000 1.064 190 V CA 1.808 64.027 62.300 -0.134 0.000 1.066 190 V CB -0.448 31.340 31.823 -0.057 0.000 0.667 190 V HN 0.100 nan 8.190 nan 0.000 0.461 191 K N 0.805 121.184 120.400 -0.035 0.000 2.021 191 K HA 0.056 4.388 4.320 0.021 0.000 0.205 191 K C 2.066 178.739 176.600 0.123 0.000 1.047 191 K CA 1.700 58.023 56.287 0.060 0.000 0.943 191 K CB -0.388 32.184 32.500 0.120 0.000 0.725 191 K HN 0.712 nan 8.250 nan 0.000 0.439 192 F N 0.242 120.285 119.950 0.155 0.000 2.407 192 F HA 0.033 4.572 4.527 0.020 0.000 0.299 192 F C 1.559 177.482 175.800 0.205 0.000 1.097 192 F CA 0.619 58.754 58.000 0.225 0.000 1.422 192 F CB -0.562 38.652 39.000 0.358 0.000 1.067 192 F HN -0.148 nan 8.300 nan 0.000 0.539 193 L N 0.268 121.315 121.223 -0.293 0.000 2.109 193 L HA -0.108 4.245 4.340 0.021 0.000 0.207 193 L C 2.465 179.319 176.870 -0.028 0.000 1.086 193 L CA 1.457 56.201 54.840 -0.161 0.000 0.760 193 L CB -0.995 40.898 42.059 -0.276 0.000 0.910 193 L HN 0.211 nan 8.230 nan 0.000 0.437 194 T N -0.375 114.164 114.554 -0.025 0.000 2.746 194 T HA -0.149 4.213 4.350 0.021 0.000 0.267 194 T C 1.975 176.695 174.700 0.032 0.000 1.039 194 T CA 1.336 63.437 62.100 0.000 0.000 1.142 194 T CB -0.109 68.762 68.868 0.004 0.000 0.866 194 T HN 0.062 nan 8.240 nan 0.000 0.444 195 V N 1.155 121.122 119.914 0.089 0.000 2.270 195 V HA -0.071 4.061 4.120 0.021 0.000 0.245 195 V C 2.438 178.598 176.094 0.109 0.000 1.043 195 V CA 1.162 63.531 62.300 0.114 0.000 1.014 195 V CB -0.649 31.293 31.823 0.198 0.000 0.645 195 V HN 0.291 nan 8.190 nan 0.000 0.447 196 L N -0.391 120.928 121.223 0.160 0.000 2.131 196 L HA -0.153 4.200 4.340 0.021 0.000 0.210 196 L C 2.205 179.121 176.870 0.076 0.000 1.092 196 L CA 1.918 56.849 54.840 0.152 0.000 0.759 196 L CB -0.926 41.253 42.059 0.201 0.000 0.903 196 L HN 0.446 nan 8.230 nan 0.000 0.435 197 C N -3.075 116.251 119.300 0.042 0.000 2.609 197 C HA 0.151 4.623 4.460 0.021 0.000 0.305 197 C C 2.546 177.532 174.990 -0.006 0.000 1.319 197 C CA 0.350 59.373 59.018 0.009 0.000 1.793 197 C CB -0.248 27.487 27.740 -0.008 0.000 2.260 197 C HN 0.448 nan 8.230 nan 0.000 0.535 198 S N 0.083 115.776 115.700 -0.012 0.000 2.475 198 S HA 0.099 4.581 4.470 0.021 0.000 0.224 198 S C 0.731 175.301 174.600 -0.051 0.000 1.042 198 S CA 0.183 58.365 58.200 -0.029 0.000 0.935 198 S CB -0.032 63.148 63.200 -0.032 0.000 0.801 198 S HN 0.475 nan 8.310 nan 0.000 0.509 199 R N 4.132 124.591 120.500 -0.069 0.000 2.623 199 R HA 0.126 4.479 4.340 0.021 0.000 0.271 199 R C 0.477 176.736 176.300 -0.069 0.000 1.043 199 R CA -0.031 55.986 56.100 -0.140 0.000 1.083 199 R CB -0.235 29.966 30.300 -0.166 0.000 0.974 199 R HN 0.601 nan 8.270 nan 0.000 0.436 200 N N 1.790 120.453 118.700 -0.062 0.000 2.399 200 N HA -0.019 4.733 4.740 0.021 0.000 0.250 200 N C 0.808 176.332 175.510 0.024 0.000 1.272 200 N CA -0.424 52.626 53.050 0.000 0.000 0.928 200 N CB 1.159 39.662 38.487 0.028 0.000 1.158 200 N HN 0.480 nan 8.380 nan 0.000 0.463 201 R N 0.764 121.278 120.500 0.024 0.000 2.097 201 R HA -0.270 4.083 4.340 0.021 0.000 0.236 201 R C 1.755 178.070 176.300 0.025 0.000 1.135 201 R CA 2.308 58.417 56.100 0.016 0.000 0.934 201 R CB -0.542 29.773 30.300 0.024 0.000 0.846 201 R HN 0.745 nan 8.270 nan 0.000 0.431 202 N N -0.159 118.581 118.700 0.067 0.000 2.036 202 N HA -0.265 4.488 4.740 0.021 0.000 0.195 202 N C 1.746 177.382 175.510 0.211 0.000 1.037 202 N CA 2.293 55.417 53.050 0.124 0.000 0.855 202 N CB -0.439 38.123 38.487 0.125 0.000 1.033 202 N HN 0.433 nan 8.380 nan 0.000 0.423 203 H N -0.182 118.908 119.070 0.032 0.000 2.289 203 H HA -0.057 4.511 4.556 0.021 0.000 0.296 203 H C 2.177 177.466 175.328 -0.065 0.000 1.091 203 H CA 2.074 58.115 56.048 -0.012 0.000 1.274 203 H CB -0.401 29.326 29.762 -0.059 0.000 1.364 203 H HN 0.212 nan 8.280 nan 0.000 0.490 204 L N 0.107 121.361 121.223 0.051 0.000 2.013 204 L HA -0.227 4.125 4.340 0.021 0.000 0.212 204 L C 2.565 179.017 176.870 -0.696 0.000 1.073 204 L CA 1.392 56.031 54.840 -0.336 0.000 0.753 204 L CB -0.449 41.384 42.059 -0.377 0.000 0.890 204 L HN 0.447 nan 8.230 nan 0.000 0.432 205 L N -1.323 119.668 121.223 -0.386 0.000 2.127 205 L HA -0.279 4.074 4.340 0.021 0.000 0.211 205 L C 2.612 179.301 176.870 -0.302 0.000 1.089 205 L CA 1.088 55.757 54.840 -0.285 0.000 0.757 205 L CB -0.852 41.113 42.059 -0.157 0.000 0.899 205 L HN 0.438 nan 8.230 nan 0.000 0.434 206 H N -1.009 117.940 119.070 -0.201 0.000 2.372 206 H HA -0.055 4.513 4.556 0.021 0.000 0.301 206 H C 2.435 177.662 175.328 -0.168 0.000 1.065 206 H CA 1.347 57.296 56.048 -0.166 0.000 1.364 206 H CB 0.119 29.750 29.762 -0.218 0.000 1.406 206 H HN 0.144 nan 8.280 nan 0.000 0.521 207 V N 1.306 121.110 119.914 -0.183 0.000 2.392 207 V HA -0.245 3.887 4.120 0.021 0.000 0.249 207 V C 2.253 178.403 176.094 0.093 0.000 1.059 207 V CA 1.459 63.692 62.300 -0.112 0.000 1.051 207 V CB -0.728 30.997 31.823 -0.164 0.000 0.658 207 V HN 0.196 nan 8.190 nan 0.000 0.455 208 F N 0.472 120.452 119.950 0.050 0.000 2.171 208 F HA -0.097 4.442 4.527 0.020 0.000 0.300 208 F C 2.283 178.137 175.800 0.091 0.000 1.090 208 F CA 0.989 59.027 58.000 0.064 0.000 1.293 208 F CB -0.965 38.036 39.000 0.000 0.000 1.013 208 F HN 0.261 nan 8.300 nan 0.000 0.486 209 D N -0.207 120.310 120.400 0.195 0.000 2.149 209 D HA -0.138 4.515 4.640 0.021 0.000 0.201 209 D C 2.172 178.529 176.300 0.095 0.000 0.972 209 D CA 1.061 55.125 54.000 0.107 0.000 0.835 209 D CB -0.259 40.553 40.800 0.020 0.000 0.966 209 D HN 0.237 nan 8.370 nan 0.000 0.476 210 E N -0.047 120.208 120.200 0.092 0.000 2.150 210 E HA -0.194 4.169 4.350 0.021 0.000 0.193 210 E C 1.962 178.598 176.600 0.061 0.000 0.985 210 E CA 0.771 57.202 56.400 0.051 0.000 0.814 210 E CB -0.424 29.294 29.700 0.031 0.000 0.752 210 E HN 0.370 nan 8.360 nan 0.000 0.466 211 Y N 0.948 121.283 120.300 0.059 0.000 2.200 211 Y HA -0.098 4.465 4.550 0.021 0.000 0.290 211 Y C 2.146 178.063 175.900 0.027 0.000 1.137 211 Y CA 2.160 60.302 58.100 0.071 0.000 1.163 211 Y CB -0.125 38.446 38.460 0.184 0.000 0.988 211 Y HN -0.008 nan 8.280 nan 0.000 0.518 212 K N 0.095 120.599 120.400 0.173 0.000 2.097 212 K HA -0.192 4.140 4.320 0.021 0.000 0.206 212 K C 2.210 178.767 176.600 -0.072 0.000 1.049 212 K CA 1.500 57.830 56.287 0.072 0.000 0.933 212 K CB -0.075 32.487 32.500 0.105 0.000 0.717 212 K HN 0.306 nan 8.250 nan 0.000 0.442 213 R N 0.186 120.637 120.500 -0.081 0.000 2.066 213 R HA -0.039 4.313 4.340 0.021 0.000 0.232 213 R C 2.374 178.548 176.300 -0.210 0.000 1.131 213 R CA 1.500 57.533 56.100 -0.112 0.000 0.955 213 R CB -0.301 29.951 30.300 -0.081 0.000 0.851 213 R HN 0.244 nan 8.270 nan 0.000 0.432 214 I N 0.373 120.754 120.570 -0.315 0.000 2.179 214 I HA -0.235 3.948 4.170 0.021 0.000 0.242 214 I C 2.339 178.020 176.117 -0.726 0.000 1.088 214 I CA 1.440 62.425 61.300 -0.524 0.000 1.357 214 I CB -0.229 37.398 38.000 -0.621 0.000 1.051 214 I HN 0.201 nan 8.210 nan 0.000 0.409 215 A N -1.040 121.361 122.820 -0.698 0.000 2.147 215 A HA -0.007 4.325 4.320 0.021 0.000 0.211 215 A C 1.327 178.809 177.584 -0.170 0.000 1.160 215 A CA 0.070 51.836 52.037 -0.452 0.000 0.781 215 A CB -0.024 18.671 19.000 -0.508 0.000 0.842 215 A HN 0.510 nan 8.150 nan 0.000 0.475 216 Q N -1.561 118.145 119.800 -0.157 0.000 2.481 216 Q HA -0.204 4.149 4.340 0.021 0.000 0.272 216 Q C -0.334 175.661 176.000 -0.008 0.000 1.157 216 Q CA 1.453 57.217 55.803 -0.066 0.000 0.935 216 Q CB -1.351 27.354 28.738 -0.055 0.000 1.338 216 Q HN 0.708 nan 8.270 nan 0.000 0.494 217 K N 0.175 120.589 120.400 0.024 0.000 2.557 217 K HA 0.206 4.538 4.320 0.021 0.000 0.261 217 K C -1.540 175.179 176.600 0.198 0.000 0.932 217 K CA -0.712 55.635 56.287 0.099 0.000 0.829 217 K CB 1.522 34.101 32.500 0.132 0.000 1.358 217 K HN 0.080 nan 8.250 nan 0.000 0.430 218 D N 3.273 123.763 120.400 0.150 0.000 2.372 218 D HA 0.031 4.683 4.640 0.021 0.000 0.243 218 D C 1.197 177.577 176.300 0.135 0.000 1.121 218 D CA 0.061 54.142 54.000 0.136 0.000 0.898 218 D CB 1.055 41.871 40.800 0.026 0.000 1.202 218 D HN 0.604 nan 8.370 nan 0.000 0.428 219 I N 3.051 123.609 120.570 -0.021 0.000 2.194 219 I HA -0.295 3.888 4.170 0.021 0.000 0.246 219 I C 1.936 177.923 176.117 -0.218 0.000 1.093 219 I CA 1.490 62.597 61.300 -0.322 0.000 1.355 219 I CB 0.114 37.714 38.000 -0.667 0.000 1.046 219 I HN 0.528 nan 8.210 nan 0.000 0.413 220 E N -0.061 120.006 120.200 -0.223 0.000 2.085 220 E HA -0.274 4.089 4.350 0.021 0.000 0.194 220 E C 2.124 178.663 176.600 -0.102 0.000 0.994 220 E CA 1.146 57.432 56.400 -0.191 0.000 0.801 220 E CB -0.084 29.509 29.700 -0.177 0.000 0.743 220 E HN 0.551 nan 8.360 nan 0.000 0.453 221 Q N 0.069 119.848 119.800 -0.035 0.000 2.224 221 Q HA -0.036 4.316 4.340 0.021 0.000 0.203 221 Q C 2.250 178.278 176.000 0.047 0.000 0.970 221 Q CA 0.803 56.609 55.803 0.006 0.000 0.865 221 Q CB -0.056 28.700 28.738 0.029 0.000 0.922 221 Q HN 0.124 nan 8.270 nan 0.000 0.445 222 S N 0.867 116.626 115.700 0.099 0.000 2.355 222 S HA -0.047 4.436 4.470 0.021 0.000 0.222 222 S C 2.075 176.777 174.600 0.170 0.000 1.031 222 S CA 0.771 59.089 58.200 0.197 0.000 0.993 222 S CB -0.168 63.244 63.200 0.354 0.000 0.859 222 S HN 0.290 nan 8.310 nan 0.000 0.453 223 I N 1.615 122.191 120.570 0.010 0.000 2.142 223 I HA -0.217 3.966 4.170 0.021 0.000 0.240 223 I C 2.323 178.354 176.117 -0.142 0.000 1.078 223 I CA 1.237 62.407 61.300 -0.217 0.000 1.343 223 I CB -0.328 37.393 38.000 -0.464 0.000 1.046 223 I HN 0.194 nan 8.210 nan 0.000 0.405 224 K N 0.091 120.432 120.400 -0.098 0.000 2.211 224 K HA -0.184 4.148 4.320 0.021 0.000 0.204 224 K C 2.285 178.876 176.600 -0.015 0.000 1.047 224 K CA 1.628 57.878 56.287 -0.063 0.000 0.935 224 K CB -0.196 32.276 32.500 -0.047 0.000 0.728 224 K HN 0.299 nan 8.250 nan 0.000 0.452 225 S N 1.327 117.040 115.700 0.021 0.000 2.324 225 S HA -0.082 4.400 4.470 0.021 0.000 0.210 225 S C 1.494 176.139 174.600 0.074 0.000 1.027 225 S CA 0.656 58.885 58.200 0.048 0.000 0.945 225 S CB 0.008 63.246 63.200 0.064 0.000 0.908 225 S HN 0.219 nan 8.310 nan 0.000 0.496 226 E N 0.807 121.088 120.200 0.135 0.000 2.516 226 E HA 0.124 4.486 4.350 0.021 0.000 0.199 226 E C -0.015 176.713 176.600 0.213 0.000 1.069 226 E CA 0.364 56.880 56.400 0.192 0.000 0.876 226 E CB 0.197 30.076 29.700 0.299 0.000 0.843 226 E HN 0.284 nan 8.360 nan 0.000 0.530 227 T N -0.506 114.111 114.554 0.105 0.000 2.901 227 T HA 0.521 4.884 4.350 0.021 0.000 0.293 227 T C -0.869 173.856 174.700 0.042 0.000 1.084 227 T CA -0.756 61.389 62.100 0.075 0.000 1.008 227 T CB 1.830 70.609 68.868 -0.148 0.000 1.170 227 T HN 0.106 nan 8.240 nan 0.000 0.509 228 S N -0.143 115.609 115.700 0.086 0.000 2.596 228 S HA 0.865 5.347 4.470 0.021 0.000 0.270 228 S C 0.260 174.898 174.600 0.063 0.000 1.155 228 S CA 0.102 58.332 58.200 0.050 0.000 0.827 228 S CB 1.273 64.502 63.200 0.047 0.000 1.130 228 S HN 1.797 nan 8.310 nan 0.000 0.467 229 G N 1.791 110.600 108.800 0.014 0.000 2.539 229 G HA2 -0.242 3.731 3.960 0.021 0.000 0.256 229 G HA3 -0.242 3.731 3.960 0.021 0.000 0.256 229 G C 0.862 175.724 174.900 -0.062 0.000 1.233 229 G CA 0.320 45.411 45.100 -0.015 0.000 0.936 229 G HN 1.564 nan 8.290 nan 0.000 0.571 230 S N -0.454 115.151 115.700 -0.158 0.000 2.383 230 S HA 0.002 4.484 4.470 0.021 0.000 0.227 230 S C 1.935 176.456 174.600 -0.131 0.000 1.026 230 S CA 2.037 60.011 58.200 -0.376 0.000 0.981 230 S CB -0.296 62.286 63.200 -1.029 0.000 0.818 230 S HN 0.740 nan 8.310 nan 0.000 0.472 231 F N 2.606 122.511 119.950 -0.075 0.000 2.126 231 F HA -0.100 4.440 4.527 0.021 0.000 0.299 231 F C 2.256 178.062 175.800 0.010 0.000 1.096 231 F CA 1.686 59.756 58.000 0.118 0.000 1.255 231 F CB -0.506 38.573 39.000 0.132 0.000 0.997 231 F HN 0.245 nan 8.300 nan 0.000 0.479 232 E N -0.164 119.950 120.200 -0.144 0.000 2.072 232 E HA -0.224 4.138 4.350 0.021 0.000 0.191 232 E C 1.784 178.251 176.600 -0.222 0.000 0.985 232 E CA 1.582 57.814 56.400 -0.280 0.000 0.801 232 E CB -0.212 29.401 29.700 -0.144 0.000 0.750 232 E HN 0.366 nan 8.360 nan 0.000 0.452 233 D N 0.341 120.673 120.400 -0.113 0.000 2.144 233 D HA -0.133 4.519 4.640 0.021 0.000 0.199 233 D C 1.787 178.066 176.300 -0.034 0.000 0.984 233 D CA 1.235 55.200 54.000 -0.058 0.000 0.834 233 D CB -0.290 40.493 40.800 -0.028 0.000 0.955 233 D HN 0.296 nan 8.370 nan 0.000 0.465 234 A N 0.837 123.662 122.820 0.008 0.000 1.845 234 A HA -0.153 4.180 4.320 0.021 0.000 0.215 234 A C 2.131 179.650 177.584 -0.109 0.000 1.195 234 A CA 0.974 53.042 52.037 0.051 0.000 0.616 234 A CB -0.781 18.366 19.000 0.245 0.000 0.832 234 A HN 0.126 nan 8.150 nan 0.000 0.443 235 L N -0.949 120.113 121.223 -0.268 0.000 2.013 235 L HA -0.175 4.177 4.340 0.021 0.000 0.212 235 L C 2.416 179.099 176.870 -0.312 0.000 1.073 235 L CA 1.457 56.071 54.840 -0.378 0.000 0.753 235 L CB -1.121 40.503 42.059 -0.726 0.000 0.890 235 L HN 0.311 nan 8.230 nan 0.000 0.432 236 L N -0.803 120.249 121.223 -0.285 0.000 2.083 236 L HA -0.125 4.227 4.340 0.021 0.000 0.209 236 L C 2.549 179.316 176.870 -0.171 0.000 1.083 236 L CA 1.920 56.627 54.840 -0.221 0.000 0.752 236 L CB -1.312 40.651 42.059 -0.161 0.000 0.899 236 L HN 0.268 nan 8.230 nan 0.000 0.433 237 A N -0.617 122.110 122.820 -0.154 0.000 1.902 237 A HA -0.169 4.164 4.320 0.021 0.000 0.217 237 A C 2.282 179.647 177.584 -0.365 0.000 1.181 237 A CA 1.711 53.582 52.037 -0.277 0.000 0.623 237 A CB -0.616 18.250 19.000 -0.224 0.000 0.818 237 A HN 0.406 nan 8.150 nan 0.000 0.443 238 I N -0.456 119.978 120.570 -0.227 0.000 2.179 238 I HA -0.209 3.974 4.170 0.021 0.000 0.242 238 I C 2.315 178.369 176.117 -0.106 0.000 1.088 238 I CA 1.187 62.394 61.300 -0.154 0.000 1.357 238 I CB -0.466 37.488 38.000 -0.078 0.000 1.051 238 I HN 0.139 nan 8.210 nan 0.000 0.409 239 V N 1.142 120.974 119.914 -0.136 0.000 2.343 239 V HA -0.258 3.875 4.120 0.021 0.000 0.247 239 V C 2.414 178.426 176.094 -0.137 0.000 1.051 239 V CA 1.773 63.972 62.300 -0.168 0.000 1.036 239 V CB -0.713 30.857 31.823 -0.421 0.000 0.654 239 V HN 0.404 nan 8.190 nan 0.000 0.451 240 K N -0.919 119.384 120.400 -0.161 0.000 2.155 240 K HA -0.109 4.223 4.320 0.021 0.000 0.203 240 K C 2.142 178.669 176.600 -0.121 0.000 1.052 240 K CA 1.544 57.766 56.287 -0.109 0.000 0.948 240 K CB -0.418 32.069 32.500 -0.023 0.000 0.728 240 K HN 0.434 nan 8.250 nan 0.000 0.448 241 C N 0.796 119.954 119.300 -0.236 0.000 2.464 241 C HA 0.071 4.544 4.460 0.021 0.000 0.278 241 C C 2.555 177.499 174.990 -0.076 0.000 1.375 241 C CA 0.281 59.164 59.018 -0.226 0.000 1.761 241 C CB -0.443 27.080 27.740 -0.361 0.000 1.944 241 C HN 0.424 nan 8.230 nan 0.000 0.509 242 M N 0.356 119.948 119.600 -0.013 0.000 2.160 242 M HA 0.001 4.494 4.480 0.021 0.000 0.264 242 M C 2.281 178.630 176.300 0.081 0.000 1.073 242 M CA 1.416 56.755 55.300 0.065 0.000 1.142 242 M CB -1.175 31.527 32.600 0.170 0.000 1.358 242 M HN 0.365 nan 8.290 nan 0.000 0.422 243 R N 0.190 120.744 120.500 0.090 0.000 2.062 243 R HA -0.032 4.320 4.340 0.021 0.000 0.231 243 R C 0.574 176.891 176.300 0.028 0.000 1.136 243 R CA 0.985 57.126 56.100 0.068 0.000 0.948 243 R CB -0.089 30.232 30.300 0.035 0.000 0.845 243 R HN 0.242 nan 8.270 nan 0.000 0.430 244 N N 0.033 118.740 118.700 0.011 0.000 2.793 244 N HA 0.036 4.788 4.740 0.021 0.000 0.251 244 N C -0.356 175.169 175.510 0.026 0.000 1.308 244 N CA -0.078 52.983 53.050 0.019 0.000 0.781 244 N CB 1.125 39.617 38.487 0.009 0.000 1.439 244 N HN -0.061 nan 8.380 nan 0.000 0.562 245 K N 0.729 121.144 120.400 0.026 0.000 2.057 245 K HA -0.014 4.319 4.320 0.021 0.000 0.207 245 K C 1.047 177.703 176.600 0.094 0.000 1.049 245 K CA 1.455 57.747 56.287 0.008 0.000 0.931 245 K CB 0.213 32.733 32.500 0.034 0.000 0.714 245 K HN 0.345 nan 8.250 nan 0.000 0.440 246 S N 0.247 116.044 115.700 0.162 0.000 2.419 246 S HA -0.097 4.385 4.470 0.021 0.000 0.233 246 S C 1.817 176.524 174.600 0.179 0.000 1.016 246 S CA 1.074 59.413 58.200 0.231 0.000 0.974 246 S CB -0.058 63.241 63.200 0.165 0.000 0.786 246 S HN 0.506 nan 8.310 nan 0.000 0.492 247 A N -0.078 122.801 122.820 0.098 0.000 2.016 247 A HA 0.051 4.384 4.320 0.021 0.000 0.217 247 A C 1.821 179.438 177.584 0.054 0.000 1.162 247 A CA 0.712 52.777 52.037 0.047 0.000 0.662 247 A CB -0.630 18.364 19.000 -0.009 0.000 0.812 247 A HN 0.576 nan 8.150 nan 0.000 0.450 248 Y N -0.381 119.864 120.300 -0.092 0.000 2.163 248 Y HA -0.165 4.397 4.550 0.020 0.000 0.288 248 Y C 1.725 177.552 175.900 -0.122 0.000 1.136 248 Y CA 1.720 59.713 58.100 -0.177 0.000 1.147 248 Y CB -0.411 37.837 38.460 -0.353 0.000 0.987 248 Y HN 0.256 nan 8.280 nan 0.000 0.509 249 F N 0.133 120.086 119.950 0.005 0.000 2.234 249 F HA -0.032 4.510 4.527 0.025 0.000 0.299 249 F C 2.588 178.391 175.800 0.004 0.000 1.087 249 F CA 0.985 58.952 58.000 -0.056 0.000 1.340 249 F CB -1.253 37.792 39.000 0.075 0.000 1.031 249 F HN 0.166 nan 8.300 nan 0.000 0.500 250 A N -0.493 122.482 122.820 0.259 0.000 1.972 250 A HA -0.211 4.122 4.320 0.021 0.000 0.219 250 A C 2.256 180.037 177.584 0.329 0.000 1.169 250 A CA 1.755 54.007 52.037 0.358 0.000 0.635 250 A CB -0.722 18.466 19.000 0.313 0.000 0.810 250 A HN 0.423 nan 8.150 nan 0.000 0.446 251 E N -0.442 119.848 120.200 0.149 0.000 2.107 251 E HA -0.152 4.211 4.350 0.021 0.000 0.191 251 E C 2.238 178.861 176.600 0.039 0.000 0.982 251 E CA 0.444 56.914 56.400 0.118 0.000 0.809 251 E CB -0.092 29.621 29.700 0.023 0.000 0.756 251 E HN 0.480 nan 8.360 nan 0.000 0.459 252 R N 0.287 120.734 120.500 -0.090 0.000 2.073 252 R HA -0.118 4.234 4.340 0.021 0.000 0.234 252 R C 2.600 178.925 176.300 0.041 0.000 1.134 252 R CA 0.942 56.998 56.100 -0.074 0.000 0.952 252 R CB -0.527 29.713 30.300 -0.100 0.000 0.850 252 R HN 0.284 nan 8.270 nan 0.000 0.433 253 L N -0.529 120.761 121.223 0.111 0.000 2.046 253 L HA -0.228 4.125 4.340 0.021 0.000 0.208 253 L C 2.500 179.459 176.870 0.147 0.000 1.077 253 L CA 1.360 56.277 54.840 0.128 0.000 0.747 253 L CB -0.613 41.536 42.059 0.150 0.000 0.896 253 L HN 0.157 nan 8.230 nan 0.000 0.432 254 Y N 1.168 121.475 120.300 0.010 0.000 2.114 254 Y HA -0.273 4.289 4.550 0.020 0.000 0.284 254 Y C 2.479 178.288 175.900 -0.152 0.000 1.143 254 Y CA 1.652 59.589 58.100 -0.273 0.000 1.135 254 Y CB -0.138 37.753 38.460 -0.948 0.000 0.980 254 Y HN -0.018 nan 8.280 nan 0.000 0.499 255 K N -0.168 120.167 120.400 -0.108 0.000 2.283 255 K HA -0.110 4.222 4.320 0.021 0.000 0.202 255 K C 2.193 178.732 176.600 -0.101 0.000 1.048 255 K CA 1.248 57.447 56.287 -0.147 0.000 0.948 255 K CB -0.235 32.248 32.500 -0.028 0.000 0.742 255 K HN 0.458 nan 8.250 nan 0.000 0.458 256 S N -0.032 115.643 115.700 -0.043 0.000 2.489 256 S HA -0.005 4.478 4.470 0.021 0.000 0.228 256 S C 1.755 176.355 174.600 -0.001 0.000 0.995 256 S CA 0.612 58.808 58.200 -0.007 0.000 0.934 256 S CB 0.033 63.249 63.200 0.027 0.000 0.771 256 S HN 0.194 nan 8.310 nan 0.000 0.522 257 M N -0.349 119.250 119.600 -0.002 0.000 2.393 257 M HA 0.369 4.862 4.480 0.021 0.000 0.270 257 M C 0.258 176.562 176.300 0.006 0.000 1.127 257 M CA -0.202 55.131 55.300 0.055 0.000 1.104 257 M CB 0.347 33.081 32.600 0.223 0.000 1.523 257 M HN 0.001 nan 8.290 nan 0.000 0.546 258 K N 2.248 122.572 120.400 -0.126 0.000 2.451 258 K HA 0.391 4.724 4.320 0.021 0.000 0.280 258 K C 0.340 176.854 176.600 -0.143 0.000 1.020 258 K CA 1.364 57.520 56.287 -0.219 0.000 1.008 258 K CB -0.150 31.957 32.500 -0.655 0.000 0.917 258 K HN 0.360 nan 8.250 nan 0.000 0.478 259 G N 2.337 111.072 108.800 -0.109 0.000 2.660 259 G HA2 -0.209 3.763 3.960 0.021 0.000 0.247 259 G HA3 -0.209 3.763 3.960 0.021 0.000 0.247 259 G C -0.981 173.882 174.900 -0.062 0.000 1.328 259 G CA -0.493 44.562 45.100 -0.075 0.000 0.884 259 G HN 0.620 nan 8.290 nan 0.000 0.531 260 L N 1.700 122.896 121.223 -0.046 0.000 2.455 260 L HA 0.467 4.820 4.340 0.021 0.000 0.272 260 L C 1.538 178.391 176.870 -0.030 0.000 1.174 260 L CA 1.346 56.164 54.840 -0.036 0.000 0.869 260 L CB -0.019 42.024 42.059 -0.027 0.000 1.130 260 L HN 2.441 nan 8.230 nan 0.000 0.474 261 G N 2.967 111.752 108.800 -0.024 0.000 2.698 261 G HA2 -0.125 3.847 3.960 0.021 0.000 0.225 261 G HA3 -0.125 3.847 3.960 0.021 0.000 0.225 261 G C -0.555 174.342 174.900 -0.006 0.000 1.345 261 G CA -0.425 44.669 45.100 -0.011 0.000 0.871 261 G HN 0.689 nan 8.290 nan 0.000 0.540 262 T N 0.035 114.596 114.554 0.011 0.000 2.889 262 T HA 0.566 4.928 4.350 0.021 0.000 0.315 262 T C -1.657 173.061 174.700 0.031 0.000 1.291 262 T CA -0.640 61.475 62.100 0.026 0.000 1.028 262 T CB 2.059 70.964 68.868 0.060 0.000 1.235 262 T HN 0.562 nan 8.240 nan 0.000 0.491 263 D N 2.015 122.435 120.400 0.034 0.000 2.540 263 D HA 0.195 4.848 4.640 0.021 0.000 0.251 263 D C 0.449 176.786 176.300 0.061 0.000 1.159 263 D CA -0.299 53.722 54.000 0.034 0.000 0.974 263 D CB 0.876 41.689 40.800 0.022 0.000 0.996 263 D HN 0.434 nan 8.370 nan 0.000 0.512 264 D N 0.824 121.272 120.400 0.080 0.000 2.172 264 D HA -0.186 4.466 4.640 0.021 0.000 0.196 264 D C 1.156 177.523 176.300 0.111 0.000 0.999 264 D CA 1.199 55.279 54.000 0.133 0.000 0.856 264 D CB 0.410 41.272 40.800 0.104 0.000 0.934 264 D HN 0.296 nan 8.370 nan 0.000 0.453 265 D N -0.147 120.293 120.400 0.067 0.000 2.104 265 D HA -0.106 4.546 4.640 0.021 0.000 0.194 265 D C 2.047 178.391 176.300 0.072 0.000 0.994 265 D CA 1.233 55.269 54.000 0.060 0.000 0.830 265 D CB -0.364 40.457 40.800 0.036 0.000 0.959 265 D HN 0.142 nan 8.370 nan 0.000 0.452 266 T N 0.625 115.219 114.554 0.066 0.000 2.812 266 T HA -0.095 4.268 4.350 0.021 0.000 0.264 266 T C 1.846 176.591 174.700 0.075 0.000 1.042 266 T CA 0.475 62.616 62.100 0.068 0.000 1.140 266 T CB -0.306 68.596 68.868 0.056 0.000 0.870 266 T HN 0.034 nan 8.240 nan 0.000 0.445 267 L N 1.285 122.554 121.223 0.077 0.000 2.012 267 L HA -0.012 4.340 4.340 0.021 0.000 0.210 267 L C 2.097 179.012 176.870 0.075 0.000 1.073 267 L CA 1.623 56.504 54.840 0.068 0.000 0.748 267 L CB -0.749 41.355 42.059 0.075 0.000 0.891 267 L HN 0.267 nan 8.230 nan 0.000 0.431 268 I N -0.737 119.908 120.570 0.125 0.000 2.142 268 I HA -0.296 3.886 4.170 0.021 0.000 0.240 268 I C 2.774 178.974 176.117 0.138 0.000 1.078 268 I CA 1.616 63.002 61.300 0.144 0.000 1.343 268 I CB -0.413 37.694 38.000 0.178 0.000 1.046 268 I HN 0.300 nan 8.210 nan 0.000 0.405 269 R N 0.768 121.361 120.500 0.155 0.000 2.091 269 R HA -0.157 4.196 4.340 0.021 0.000 0.238 269 R C 2.265 178.640 176.300 0.125 0.000 1.136 269 R CA 1.676 57.894 56.100 0.195 0.000 0.959 269 R CB -0.173 30.184 30.300 0.096 0.000 0.856 269 R HN 0.172 nan 8.270 nan 0.000 0.437 270 V N 0.980 120.926 119.914 0.054 0.000 2.307 270 V HA -0.265 3.868 4.120 0.021 0.000 0.245 270 V C 2.487 178.533 176.094 -0.079 0.000 1.045 270 V CA 1.545 63.818 62.300 -0.044 0.000 1.024 270 V CB -0.342 31.477 31.823 -0.006 0.000 0.651 270 V HN 0.349 nan 8.190 nan 0.000 0.449 271 M N -0.583 118.997 119.600 -0.034 0.000 2.117 271 M HA -0.110 4.383 4.480 0.021 0.000 0.262 271 M C 2.215 178.477 176.300 -0.063 0.000 1.065 271 M CA 1.583 56.850 55.300 -0.056 0.000 1.114 271 M CB -1.143 31.427 32.600 -0.049 0.000 1.361 271 M HN 0.266 nan 8.290 nan 0.000 0.408 272 V N 0.502 120.395 119.914 -0.036 0.000 2.283 272 V HA -0.205 3.927 4.120 0.021 0.000 0.243 272 V C 2.590 178.635 176.094 -0.081 0.000 1.039 272 V CA 2.008 64.252 62.300 -0.093 0.000 1.016 272 V CB -0.977 30.742 31.823 -0.173 0.000 0.650 272 V HN 0.586 nan 8.190 nan 0.000 0.449 273 S N 0.418 116.128 115.700 0.016 0.000 2.399 273 S HA -0.150 4.332 4.470 0.021 0.000 0.231 273 S C 1.837 176.389 174.600 -0.080 0.000 1.022 273 S CA 0.897 59.111 58.200 0.024 0.000 0.983 273 S CB -0.230 63.034 63.200 0.108 0.000 0.803 273 S HN 0.480 nan 8.310 nan 0.000 0.480 274 R N 0.814 121.224 120.500 -0.151 0.000 2.397 274 R HA 0.499 4.852 4.340 0.021 0.000 0.241 274 R C 2.248 178.482 176.300 -0.109 0.000 0.914 274 R CA 0.636 56.629 56.100 -0.178 0.000 1.071 274 R CB -1.372 28.726 30.300 -0.336 0.000 1.116 274 R HN 0.498 nan 8.270 nan 0.000 0.524 275 A N 2.339 125.101 122.820 -0.096 0.000 1.903 275 A HA -0.229 4.104 4.320 0.021 0.000 0.219 275 A C 1.526 179.071 177.584 -0.065 0.000 1.191 275 A CA 1.890 53.878 52.037 -0.081 0.000 0.638 275 A CB -0.246 18.698 19.000 -0.093 0.000 0.823 275 A HN 0.493 nan 8.150 nan 0.000 0.451 276 E N -1.267 118.895 120.200 -0.062 0.000 2.451 276 E HA 0.385 4.748 4.350 0.021 0.000 0.194 276 E C 0.963 177.545 176.600 -0.030 0.000 1.027 276 E CA -0.126 56.245 56.400 -0.047 0.000 0.914 276 E CB 0.045 29.713 29.700 -0.053 0.000 1.054 276 E HN 0.680 nan 8.360 nan 0.000 0.461 277 I N 1.334 121.887 120.570 -0.028 0.000 3.523 277 I HA -0.009 4.174 4.170 0.021 0.000 0.244 277 I C 0.498 176.620 176.117 0.009 0.000 1.110 277 I CA 0.400 61.695 61.300 -0.008 0.000 1.517 277 I CB 0.458 38.453 38.000 -0.007 0.000 1.505 277 I HN 0.052 nan 8.210 nan 0.000 0.460 278 D N -0.453 119.953 120.400 0.009 0.000 2.692 278 D HA 0.078 4.731 4.640 0.021 0.000 0.290 278 D C 1.167 177.487 176.300 0.033 0.000 1.455 278 D CA -0.229 53.794 54.000 0.038 0.000 0.796 278 D CB 0.107 40.958 40.800 0.086 0.000 1.131 278 D HN 0.042 nan 8.370 nan 0.000 0.467 279 M N 0.227 119.828 119.600 0.001 0.000 2.202 279 M HA 0.004 4.496 4.480 0.021 0.000 0.262 279 M C 1.142 177.454 176.300 0.020 0.000 1.063 279 M CA 1.242 56.541 55.300 -0.001 0.000 1.097 279 M CB -0.282 32.302 32.600 -0.027 0.000 1.382 279 M HN 0.166 nan 8.290 nan 0.000 0.413 280 L N 0.130 121.365 121.223 0.020 0.000 2.083 280 L HA -0.196 4.157 4.340 0.021 0.000 0.209 280 L C 1.913 178.809 176.870 0.042 0.000 1.083 280 L CA 1.843 56.699 54.840 0.026 0.000 0.752 280 L CB -1.042 41.029 42.059 0.019 0.000 0.899 280 L HN 0.372 nan 8.230 nan 0.000 0.433 281 D N -0.930 119.502 120.400 0.053 0.000 2.162 281 D HA -0.102 4.550 4.640 0.021 0.000 0.203 281 D C 2.362 178.718 176.300 0.094 0.000 0.967 281 D CA 1.057 55.097 54.000 0.068 0.000 0.840 281 D CB 0.180 41.025 40.800 0.075 0.000 0.972 281 D HN 0.339 nan 8.370 nan 0.000 0.482 282 I N 1.075 121.712 120.570 0.112 0.000 2.226 282 I HA -0.243 3.940 4.170 0.021 0.000 0.245 282 I C 2.632 178.845 176.117 0.161 0.000 1.100 282 I CA 1.019 62.412 61.300 0.155 0.000 1.374 282 I CB -0.122 37.966 38.000 0.146 0.000 1.057 282 I HN -0.135 nan 8.210 nan 0.000 0.413 283 R N 0.554 121.118 120.500 0.107 0.000 2.081 283 R HA -0.147 4.205 4.340 0.021 0.000 0.235 283 R C 2.447 178.829 176.300 0.136 0.000 1.131 283 R CA 1.530 57.693 56.100 0.106 0.000 0.960 283 R CB -0.405 29.925 30.300 0.050 0.000 0.856 283 R HN 0.385 nan 8.270 nan 0.000 0.436 284 A N 1.178 124.054 122.820 0.093 0.000 1.898 284 A HA -0.145 4.188 4.320 0.021 0.000 0.216 284 A C 1.741 179.360 177.584 0.057 0.000 1.181 284 A CA 1.361 53.438 52.037 0.067 0.000 0.620 284 A CB -0.427 18.599 19.000 0.044 0.000 0.819 284 A HN 0.303 nan 8.150 nan 0.000 0.442 285 N N -1.460 117.278 118.700 0.062 0.000 2.270 285 N HA -0.095 4.657 4.740 0.021 0.000 0.181 285 N C 1.542 177.030 175.510 -0.036 0.000 1.016 285 N CA 1.255 54.306 53.050 0.001 0.000 0.870 285 N CB -0.280 38.218 38.487 0.018 0.000 0.979 285 N HN 0.520 nan 8.380 nan 0.000 0.431 286 F N 2.628 122.561 119.950 -0.029 0.000 2.102 286 F HA -0.162 4.379 4.527 0.024 0.000 0.298 286 F C 2.480 178.271 175.800 -0.015 0.000 1.105 286 F CA 1.438 59.455 58.000 0.029 0.000 1.239 286 F CB -0.112 38.940 39.000 0.087 0.000 0.991 286 F HN -0.176 nan 8.300 nan 0.000 0.474 287 K N 0.878 121.434 120.400 0.261 0.000 2.009 287 K HA -0.221 4.112 4.320 0.021 0.000 0.210 287 K C 2.391 178.981 176.600 -0.017 0.000 1.049 287 K CA 1.962 58.347 56.287 0.163 0.000 0.929 287 K CB -0.625 31.958 32.500 0.139 0.000 0.714 287 K HN 0.284 nan 8.250 nan 0.000 0.440 288 R N 0.188 120.646 120.500 -0.069 0.000 2.080 288 R HA -0.130 4.223 4.340 0.021 0.000 0.236 288 R C 2.294 178.434 176.300 -0.267 0.000 1.137 288 R CA 1.989 58.011 56.100 -0.130 0.000 0.943 288 R CB -0.535 29.698 30.300 -0.112 0.000 0.846 288 R HN 0.267 nan 8.270 nan 0.000 0.431 289 L N -0.583 120.355 121.223 -0.475 0.000 2.056 289 L HA -0.155 4.197 4.340 0.021 0.000 0.207 289 L C 1.604 177.861 176.870 -1.022 0.000 1.078 289 L CA 1.238 55.567 54.840 -0.853 0.000 0.749 289 L CB -0.198 41.038 42.059 -1.372 0.000 0.901 289 L HN 0.302 nan 8.230 nan 0.000 0.433 290 Y N -1.306 118.726 120.300 -0.447 0.000 2.445 290 Y HA 0.334 4.895 4.550 0.019 0.000 0.247 290 Y C 1.799 177.609 175.900 -0.150 0.000 1.129 290 Y CA 0.020 57.850 58.100 -0.449 0.000 1.251 290 Y CB 0.098 38.023 38.460 -0.891 0.000 1.176 290 Y HN 0.166 nan 8.280 nan 0.000 0.522 291 G N 0.545 109.344 108.800 -0.002 0.000 2.189 291 G HA2 -0.326 3.647 3.960 0.021 0.000 0.267 291 G HA3 -0.326 3.647 3.960 0.021 0.000 0.267 291 G C 0.346 175.346 174.900 0.168 0.000 0.975 291 G CA 0.692 45.834 45.100 0.071 0.000 0.644 291 G HN 0.335 nan 8.290 nan 0.000 0.537 292 K N 0.446 121.014 120.400 0.280 0.000 2.426 292 K HA 0.583 4.915 4.320 0.021 0.000 0.251 292 K C 0.590 177.501 176.600 0.520 0.000 0.941 292 K CA -0.026 56.501 56.287 0.399 0.000 0.808 292 K CB 1.516 34.359 32.500 0.570 0.000 1.265 292 K HN 0.368 nan 8.250 nan 0.000 0.432 293 S N 2.450 118.382 115.700 0.387 0.000 2.603 293 S HA 0.052 4.535 4.470 0.021 0.000 0.268 293 S C 1.185 175.867 174.600 0.136 0.000 1.317 293 S CA -0.657 57.719 58.200 0.293 0.000 1.012 293 S CB 0.977 64.287 63.200 0.183 0.000 0.926 293 S HN 0.639 nan 8.310 nan 0.000 0.539 294 L N 1.649 122.709 121.223 -0.272 0.000 2.017 294 L HA -0.024 4.329 4.340 0.021 0.000 0.208 294 L C 2.113 178.874 176.870 -0.181 0.000 1.073 294 L CA 1.873 56.267 54.840 -0.742 0.000 0.745 294 L CB -1.506 40.185 42.059 -0.614 0.000 0.894 294 L HN 0.906 nan 8.230 nan 0.000 0.432 295 Y N 0.463 120.682 120.300 -0.136 0.000 2.040 295 Y HA -0.402 4.158 4.550 0.017 0.000 0.275 295 Y C 2.897 178.794 175.900 -0.005 0.000 1.171 295 Y CA 2.786 60.850 58.100 -0.060 0.000 1.123 295 Y CB -0.585 37.857 38.460 -0.031 0.000 0.963 295 Y HN 0.491 nan 8.280 nan 0.000 0.493 296 S N -0.986 114.876 115.700 0.271 0.000 2.442 296 S HA -0.202 4.280 4.470 0.021 0.000 0.236 296 S C 1.858 176.526 174.600 0.113 0.000 1.007 296 S CA 1.121 59.434 58.200 0.188 0.000 0.965 296 S CB -1.114 62.220 63.200 0.224 0.000 0.773 296 S HN 0.412 nan 8.310 nan 0.000 0.504 297 F N 1.653 121.590 119.950 -0.021 0.000 2.098 297 F HA 0.255 4.794 4.527 0.020 0.000 0.294 297 F C 2.189 177.925 175.800 -0.107 0.000 1.107 297 F CA 0.728 58.713 58.000 -0.026 0.000 1.234 297 F CB -0.363 38.641 39.000 0.007 0.000 1.002 297 F HN 0.131 nan 8.300 nan 0.000 0.472 298 I N 0.051 120.628 120.570 0.013 0.000 2.163 298 I HA -0.362 3.821 4.170 0.021 0.000 0.243 298 I C 2.463 178.470 176.117 -0.184 0.000 1.085 298 I CA 1.589 62.814 61.300 -0.126 0.000 1.347 298 I CB -0.509 37.358 38.000 -0.221 0.000 1.044 298 I HN 0.053 nan 8.210 nan 0.000 0.408 299 K N 1.039 121.298 120.400 -0.235 0.000 2.113 299 K HA -0.189 4.144 4.320 0.021 0.000 0.208 299 K C 1.951 178.465 176.600 -0.143 0.000 1.047 299 K CA 1.736 57.884 56.287 -0.232 0.000 0.928 299 K CB -0.316 32.035 32.500 -0.248 0.000 0.716 299 K HN 0.426 nan 8.250 nan 0.000 0.446 300 G N -0.523 108.202 108.800 -0.124 0.000 2.623 300 G HA2 -0.123 3.849 3.960 0.021 0.000 0.214 300 G HA3 -0.123 3.849 3.960 0.021 0.000 0.214 300 G C 0.679 175.510 174.900 -0.114 0.000 1.138 300 G CA 0.429 45.455 45.100 -0.124 0.000 0.794 300 G HN 0.293 nan 8.290 nan 0.000 0.535 301 D N -0.499 119.839 120.400 -0.104 0.000 2.379 301 D HA 0.169 4.821 4.640 0.021 0.000 0.208 301 D C 1.283 177.555 176.300 -0.046 0.000 1.065 301 D CA 0.492 54.451 54.000 -0.068 0.000 0.848 301 D CB 0.686 41.462 40.800 -0.039 0.000 0.949 301 D HN 0.386 nan 8.370 nan 0.000 0.509 302 T N -3.108 111.395 114.554 -0.086 0.000 2.831 302 T HA 0.780 5.143 4.350 0.021 0.000 0.287 302 T C -0.324 174.344 174.700 -0.054 0.000 1.070 302 T CA -0.683 61.374 62.100 -0.072 0.000 1.010 302 T CB 2.040 70.726 68.868 -0.305 0.000 1.264 302 T HN -0.068 nan 8.240 nan 0.000 0.532 303 S N -1.484 114.221 115.700 0.007 0.000 2.643 303 S HA 0.840 5.323 4.470 0.021 0.000 0.270 303 S C 0.571 175.186 174.600 0.024 0.000 1.166 303 S CA -0.214 57.985 58.200 -0.001 0.000 0.815 303 S CB 0.849 64.056 63.200 0.012 0.000 1.139 303 S HN 2.498 nan 8.310 nan 0.000 0.472 304 G N 1.312 110.101 108.800 -0.018 0.000 2.575 304 G HA2 -0.242 3.730 3.960 0.021 0.000 0.267 304 G HA3 -0.242 3.730 3.960 0.021 0.000 0.267 304 G C 0.061 174.906 174.900 -0.092 0.000 1.264 304 G CA 0.688 45.759 45.100 -0.049 0.000 0.935 304 G HN 0.812 nan 8.290 nan 0.000 0.568 305 D N -0.997 119.277 120.400 -0.211 0.000 2.178 305 D HA -0.071 4.582 4.640 0.021 0.000 0.202 305 D C 1.917 178.139 176.300 -0.130 0.000 0.974 305 D CA 1.869 55.629 54.000 -0.399 0.000 0.841 305 D CB -0.198 39.938 40.800 -1.105 0.000 0.953 305 D HN 0.434 nan 8.370 nan 0.000 0.478 306 Y N 2.529 122.777 120.300 -0.087 0.000 2.081 306 Y HA -0.250 4.313 4.550 0.022 0.000 0.280 306 Y C 2.351 178.281 175.900 0.050 0.000 1.163 306 Y CA 1.738 59.919 58.100 0.136 0.000 1.135 306 Y CB -0.415 38.100 38.460 0.090 0.000 0.970 306 Y HN -0.178 nan 8.280 nan 0.000 0.498 307 R N 0.809 121.229 120.500 -0.133 0.000 2.073 307 R HA -0.212 4.140 4.340 0.021 0.000 0.234 307 R C 2.476 178.672 176.300 -0.173 0.000 1.134 307 R CA 1.992 57.932 56.100 -0.268 0.000 0.952 307 R CB -0.428 29.758 30.300 -0.191 0.000 0.850 307 R HN 0.415 nan 8.270 nan 0.000 0.433 308 K N 0.181 120.526 120.400 -0.092 0.000 2.020 308 K HA -0.149 4.183 4.320 0.021 0.000 0.212 308 K C 1.965 178.554 176.600 -0.017 0.000 1.050 308 K CA 1.823 58.078 56.287 -0.052 0.000 0.929 308 K CB -0.329 32.149 32.500 -0.037 0.000 0.714 308 K HN 0.170 nan 8.250 nan 0.000 0.443 309 V N 0.817 120.760 119.914 0.048 0.000 2.626 309 V HA -0.161 3.971 4.120 0.021 0.000 0.252 309 V C 1.943 178.017 176.094 -0.033 0.000 1.067 309 V CA 1.247 63.584 62.300 0.063 0.000 1.081 309 V CB -0.203 31.748 31.823 0.214 0.000 0.686 309 V HN 0.298 nan 8.190 nan 0.000 0.468 310 L N -0.408 120.759 121.223 -0.092 0.000 2.093 310 L HA -0.015 4.338 4.340 0.021 0.000 0.208 310 L C 2.237 179.013 176.870 -0.157 0.000 1.085 310 L CA 1.926 56.670 54.840 -0.160 0.000 0.755 310 L CB -0.669 41.209 42.059 -0.301 0.000 0.904 310 L HN 0.286 nan 8.230 nan 0.000 0.435 311 L N -1.523 119.596 121.223 -0.174 0.000 2.093 311 L HA -0.196 4.157 4.340 0.021 0.000 0.208 311 L C 2.372 179.227 176.870 -0.025 0.000 1.085 311 L CA 1.034 55.775 54.840 -0.165 0.000 0.755 311 L CB -0.380 41.530 42.059 -0.248 0.000 0.904 311 L HN 0.215 nan 8.230 nan 0.000 0.435 312 I N -0.243 120.297 120.570 -0.051 0.000 2.315 312 I HA -0.282 3.901 4.170 0.021 0.000 0.248 312 I C 2.352 178.398 176.117 -0.119 0.000 1.117 312 I CA 1.205 62.451 61.300 -0.091 0.000 1.404 312 I CB -0.154 37.726 38.000 -0.200 0.000 1.071 312 I HN 0.236 nan 8.210 nan 0.000 0.419 313 L N -0.291 120.865 121.223 -0.112 0.000 2.201 313 L HA -0.236 4.117 4.340 0.021 0.000 0.212 313 L C 2.756 179.583 176.870 -0.071 0.000 1.105 313 L CA 0.747 55.524 54.840 -0.105 0.000 0.775 313 L CB -0.551 41.448 42.059 -0.100 0.000 0.913 313 L HN 0.463 nan 8.230 nan 0.000 0.440 314 C N -0.055 119.217 119.300 -0.047 0.000 2.446 314 C HA 0.021 4.493 4.460 0.021 0.000 0.277 314 C C 2.252 177.258 174.990 0.026 0.000 1.275 314 C CA 1.003 60.016 59.018 -0.008 0.000 1.727 314 C CB -0.870 26.887 27.740 0.027 0.000 2.010 314 C HN 0.822 nan 8.230 nan 0.000 0.486 315 G N -0.832 107.993 108.800 0.041 0.000 2.284 315 G HA2 0.152 4.125 3.960 0.021 0.000 0.230 315 G HA3 0.152 4.125 3.960 0.021 0.000 0.230 315 G C 0.675 175.600 174.900 0.040 0.000 1.021 315 G CA 0.536 45.653 45.100 0.028 0.000 0.619 315 G HN 1.833 nan 8.290 nan 0.000 0.510 316 G N -1.050 107.783 108.800 0.054 0.000 2.313 316 G HA2 0.510 4.482 3.960 0.021 0.000 0.296 316 G HA3 0.510 4.482 3.960 0.021 0.000 0.296 316 G C -2.044 172.699 174.900 -0.263 0.000 1.356 316 G CA 0.474 45.503 45.100 -0.119 0.000 0.833 316 G HN 0.531 nan 8.290 nan 0.000 0.552 317 D N -0.502 119.600 120.400 -0.497 0.000 2.332 317 D HA 0.649 5.302 4.640 0.021 0.000 0.252 317 D C -0.567 175.647 176.300 -0.144 0.000 1.050 317 D CA -0.148 53.599 54.000 -0.422 0.000 0.970 317 D CB 1.635 42.094 40.800 -0.568 0.000 1.141 317 D HN 0.239 nan 8.370 nan 0.000 0.485 318 D N 0.000 120.373 120.400 -0.046 0.000 6.856 318 D HA 0.000 4.653 4.640 0.021 0.000 0.175 318 D CA 0.000 54.004 54.000 0.006 0.000 0.868 318 D CB 0.000 40.831 40.800 0.051 0.000 0.688 318 D HN 0.000 nan 8.370 nan 0.000 0.683