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 2a9w_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.649 176.600 0.082 0.000 0.988 2 K CA 0.000 56.342 56.287 0.091 0.000 0.838 2 K CB 0.000 32.537 32.500 0.062 0.000 1.064 3 Q N 0.151 120.007 119.800 0.093 0.000 2.096 3 Q HA -0.142 4.197 4.340 -0.002 0.000 0.204 3 Q C 1.688 177.750 176.000 0.105 0.000 0.982 3 Q CA 2.239 58.065 55.803 0.038 0.000 0.850 3 Q CB -0.381 28.268 28.738 -0.147 0.000 0.901 3 Q HN 0.420 nan 8.270 nan 0.000 0.422 4 Y N 0.747 121.083 120.300 0.061 0.000 2.163 4 Y HA -0.149 4.400 4.550 -0.002 0.000 0.288 4 Y C 1.627 177.503 175.900 -0.040 0.000 1.136 4 Y CA 1.318 59.416 58.100 -0.005 0.000 1.147 4 Y CB -0.139 38.318 38.460 -0.005 0.000 0.987 4 Y HN 0.029 nan 8.280 nan 0.000 0.509 5 L N -0.122 121.066 121.223 -0.058 0.000 2.083 5 L HA -0.194 4.145 4.340 -0.002 0.000 0.209 5 L C 2.308 179.095 176.870 -0.138 0.000 1.083 5 L CA 1.625 56.380 54.840 -0.141 0.000 0.752 5 L CB -0.559 41.494 42.059 -0.010 0.000 0.899 5 L HN 0.266 nan 8.230 nan 0.000 0.433 6 E N 0.038 120.192 120.200 -0.076 0.000 2.110 6 E HA -0.247 4.102 4.350 -0.002 0.000 0.193 6 E C 2.081 178.617 176.600 -0.107 0.000 0.988 6 E CA 1.024 57.391 56.400 -0.055 0.000 0.804 6 E CB -0.086 29.612 29.700 -0.005 0.000 0.745 6 E HN 0.260 nan 8.360 nan 0.000 0.458 7 L N 0.649 121.757 121.223 -0.192 0.000 2.056 7 L HA -0.104 4.235 4.340 -0.002 0.000 0.207 7 L C 2.228 178.912 176.870 -0.311 0.000 1.078 7 L CA 1.601 56.231 54.840 -0.349 0.000 0.749 7 L CB -0.379 41.400 42.059 -0.468 0.000 0.901 7 L HN 0.131 nan 8.230 nan 0.000 0.433 8 M N -1.023 118.363 119.600 -0.356 0.000 2.108 8 M HA -0.279 4.200 4.480 -0.002 0.000 0.261 8 M C 2.301 178.512 176.300 -0.148 0.000 1.066 8 M CA 2.146 57.273 55.300 -0.288 0.000 1.107 8 M CB -0.113 32.261 32.600 -0.378 0.000 1.356 8 M HN 0.442 nan 8.290 nan 0.000 0.406 9 Q N 0.509 120.239 119.800 -0.117 0.000 2.119 9 Q HA -0.210 4.129 4.340 -0.002 0.000 0.201 9 Q C 1.812 177.786 176.000 -0.043 0.000 0.972 9 Q CA 1.921 57.694 55.803 -0.050 0.000 0.847 9 Q CB -0.128 28.590 28.738 -0.033 0.000 0.903 9 Q HN 0.416 nan 8.270 nan 0.000 0.433 10 K N -0.865 119.494 120.400 -0.069 0.000 2.026 10 K HA -0.077 4.242 4.320 -0.002 0.000 0.208 10 K C 1.753 178.328 176.600 -0.042 0.000 1.048 10 K CA 1.548 57.807 56.287 -0.047 0.000 0.929 10 K CB -0.494 31.967 32.500 -0.065 0.000 0.713 10 K HN 0.136 nan 8.250 nan 0.000 0.439 11 V N 1.260 121.131 119.914 -0.071 0.000 2.332 11 V HA -0.248 3.871 4.120 -0.002 0.000 0.248 11 V C 2.307 178.391 176.094 -0.017 0.000 1.055 11 V CA 1.827 64.101 62.300 -0.043 0.000 1.038 11 V CB -0.453 31.334 31.823 -0.058 0.000 0.651 11 V HN 0.305 nan 8.190 nan 0.000 0.450 12 L N -0.250 120.963 121.223 -0.016 0.000 2.046 12 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 12 L C 2.360 179.242 176.870 0.021 0.000 1.077 12 L CA 1.654 56.500 54.840 0.011 0.000 0.747 12 L CB -0.686 41.395 42.059 0.036 0.000 0.896 12 L HN 0.372 nan 8.230 nan 0.000 0.432 13 D N -0.350 120.058 120.400 0.014 0.000 2.162 13 D HA -0.115 4.524 4.640 -0.002 0.000 0.203 13 D C 1.726 178.035 176.300 0.015 0.000 0.967 13 D CA 1.129 55.138 54.000 0.016 0.000 0.840 13 D CB 0.135 40.943 40.800 0.012 0.000 0.972 13 D HN 0.429 nan 8.370 nan 0.000 0.482 14 E N 0.226 120.435 120.200 0.014 0.000 2.490 14 E HA 0.209 4.558 4.350 -0.002 0.000 0.209 14 E C 1.035 177.649 176.600 0.023 0.000 0.971 14 E CA -0.261 56.151 56.400 0.020 0.000 0.988 14 E CB 0.934 30.650 29.700 0.026 0.000 1.029 14 E HN 0.015 nan 8.360 nan 0.000 0.496 15 G N 1.126 109.937 108.800 0.018 0.000 2.484 15 G HA2 0.084 4.043 3.960 -0.002 0.000 0.235 15 G HA3 0.084 4.043 3.960 -0.002 0.000 0.235 15 G C -0.118 174.793 174.900 0.018 0.000 1.282 15 G CA 0.022 45.135 45.100 0.021 0.000 0.857 15 G HN -0.085 nan 8.290 nan 0.000 0.571 16 T N 1.806 116.372 114.554 0.019 0.000 2.867 16 T HA 0.290 4.639 4.350 -0.002 0.000 0.282 16 T C 0.289 174.988 174.700 -0.002 0.000 1.000 16 T CA -0.317 61.789 62.100 0.010 0.000 1.042 16 T CB 1.332 70.207 68.868 0.011 0.000 0.973 16 T HN 0.534 nan 8.240 nan 0.000 0.465 17 Q N 2.511 122.307 119.800 -0.006 0.000 2.263 17 Q HA 0.223 4.562 4.340 -0.002 0.000 0.270 17 Q C -0.194 175.792 176.000 -0.023 0.000 1.104 17 Q CA 0.500 56.294 55.803 -0.015 0.000 0.909 17 Q CB 0.454 29.186 28.738 -0.010 0.000 1.214 17 Q HN 0.334 nan 8.270 nan 0.000 0.400 18 K N 2.588 122.965 120.400 -0.038 0.000 2.468 18 K HA 0.287 4.606 4.320 -0.002 0.000 0.252 18 K C -1.119 175.442 176.600 -0.065 0.000 0.932 18 K CA -0.749 55.509 56.287 -0.048 0.000 0.794 18 K CB 1.437 33.905 32.500 -0.053 0.000 1.241 18 K HN 0.409 nan 8.250 nan 0.000 0.428 19 N N 1.582 120.253 118.700 -0.047 0.000 2.493 19 N HA 0.105 4.844 4.740 -0.002 0.000 0.275 19 N C -1.043 174.438 175.510 -0.049 0.000 1.186 19 N CA -0.091 52.937 53.050 -0.036 0.000 0.978 19 N CB 0.824 39.302 38.487 -0.014 0.000 1.184 19 N HN 0.654 nan 8.380 nan 0.000 0.487 20 D N -0.115 120.272 120.400 -0.021 0.000 2.689 20 D HA 0.245 4.884 4.640 -0.002 0.000 0.255 20 D C -0.731 175.589 176.300 0.034 0.000 1.113 20 D CA -0.583 53.411 54.000 -0.011 0.000 1.115 20 D CB 0.504 41.312 40.800 0.013 0.000 1.334 20 D HN 0.442 nan 8.370 nan 0.000 0.621 21 R N 0.373 120.907 120.500 0.057 0.000 3.908 21 R HA 0.021 4.360 4.340 -0.002 0.000 0.299 21 R C -0.045 176.288 176.300 0.055 0.000 0.624 21 R CA 0.608 56.746 56.100 0.064 0.000 0.997 21 R CB -1.470 28.884 30.300 0.090 0.000 0.917 21 R HN 0.379 nan 8.270 nan 0.000 0.339 22 T N 1.264 115.842 114.554 0.039 0.000 2.549 22 T HA -0.213 4.136 4.350 -0.002 0.000 0.487 22 T C 0.759 175.479 174.700 0.034 0.000 0.789 22 T CA 0.948 63.067 62.100 0.031 0.000 3.239 22 T CB -0.675 68.210 68.868 0.028 0.000 1.251 22 T HN 0.968 nan 8.240 nan 0.000 0.350 23 G N 1.024 109.847 108.800 0.038 0.000 2.565 23 G HA2 0.459 4.418 3.960 -0.002 0.000 0.142 23 G HA3 0.459 4.418 3.960 -0.002 0.000 0.142 23 G C -0.504 174.425 174.900 0.049 0.000 1.181 23 G CA -0.307 44.815 45.100 0.038 0.000 1.066 23 G HN 0.401 nan 8.290 nan 0.000 0.530 24 T N 1.567 116.162 114.554 0.069 0.000 2.871 24 T HA 0.456 4.805 4.350 -0.002 0.000 0.296 24 T C 1.036 175.819 174.700 0.139 0.000 0.998 24 T CA 0.626 62.788 62.100 0.102 0.000 1.162 24 T CB 0.690 69.621 68.868 0.105 0.000 0.947 24 T HN 0.993 nan 8.240 nan 0.000 0.536 25 G N 2.469 111.308 108.800 0.065 0.000 2.636 25 G HA2 0.493 4.452 3.960 -0.002 0.000 0.246 25 G HA3 0.493 4.452 3.960 -0.002 0.000 0.246 25 G C 0.202 175.087 174.900 -0.025 0.000 1.216 25 G CA -0.391 44.717 45.100 0.013 0.000 0.854 25 G HN 0.928 nan 8.290 nan 0.000 0.572 26 T N -2.194 112.299 114.554 -0.101 0.000 2.841 26 T HA 0.640 4.989 4.350 -0.002 0.000 0.296 26 T C -0.716 173.928 174.700 -0.094 0.000 1.166 26 T CA -0.940 61.054 62.100 -0.177 0.000 1.007 26 T CB 1.539 70.176 68.868 -0.385 0.000 1.253 26 T HN 0.354 nan 8.240 nan 0.000 0.511 27 L N 2.367 123.550 121.223 -0.067 0.000 2.305 27 L HA 0.713 5.052 4.340 -0.002 0.000 0.284 27 L C -0.062 176.814 176.870 0.009 0.000 1.013 27 L CA -0.653 54.174 54.840 -0.022 0.000 0.819 27 L CB 1.808 43.858 42.059 -0.014 0.000 1.227 27 L HN 1.082 nan 8.230 nan 0.000 0.417 28 S N 4.260 119.976 115.700 0.027 0.000 2.569 28 S HA 0.820 5.289 4.470 -0.002 0.000 0.280 28 S C -0.720 173.931 174.600 0.085 0.000 1.111 28 S CA -0.817 57.431 58.200 0.080 0.000 0.887 28 S CB 2.364 65.626 63.200 0.103 0.000 1.095 28 S HN 0.543 nan 8.310 nan 0.000 0.476 29 I N -1.303 119.336 120.570 0.116 0.000 3.002 29 I HA 0.828 4.997 4.170 -0.002 0.000 0.310 29 I C -1.644 174.610 176.117 0.229 0.000 1.087 29 I CA -1.240 60.141 61.300 0.135 0.000 1.017 29 I CB 1.980 40.032 38.000 0.086 0.000 1.226 29 I HN 0.658 nan 8.210 nan 0.000 0.443 30 F N 2.584 122.563 119.950 0.048 0.000 2.493 30 F HA 0.751 5.276 4.527 -0.002 0.000 0.329 30 F C 0.324 176.150 175.800 0.044 0.000 1.126 30 F CA -0.200 57.827 58.000 0.044 0.000 0.937 30 F CB 1.455 40.474 39.000 0.031 0.000 1.146 30 F HN 0.949 nan 8.300 nan 0.000 0.442 31 G N 5.393 113.850 108.800 -0.572 0.000 3.429 31 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.605 31 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.605 31 G C -1.418 173.407 174.900 -0.125 0.000 0.973 31 G CA -0.080 44.727 45.100 -0.488 0.000 0.774 31 G HN 1.231 nan 8.290 nan 0.000 0.422 32 H N 1.618 120.567 119.070 -0.201 0.000 3.037 32 H HA 0.748 5.303 4.556 -0.002 0.000 0.355 32 H C -1.036 174.260 175.328 -0.054 0.000 1.263 32 H CA -0.417 55.596 56.048 -0.058 0.000 1.129 32 H CB 2.501 32.306 29.762 0.071 0.000 1.861 32 H HN 0.773 nan 8.280 nan 0.000 0.546 33 Q N 3.470 122.957 119.800 -0.520 0.000 2.309 33 Q HA 0.488 4.827 4.340 -0.002 0.000 0.273 33 Q C -1.657 174.208 176.000 -0.224 0.000 1.040 33 Q CA -0.724 54.945 55.803 -0.224 0.000 0.834 33 Q CB 2.358 30.941 28.738 -0.259 0.000 1.345 33 Q HN 0.613 nan 8.270 nan 0.000 0.414 34 M N 2.417 122.023 119.600 0.011 0.000 2.530 34 M HA 0.578 5.057 4.480 -0.002 0.000 0.307 34 M C -0.902 175.196 176.300 -0.338 0.000 1.161 34 M CA -0.762 54.443 55.300 -0.159 0.000 0.903 34 M CB 2.731 35.270 32.600 -0.102 0.000 1.711 34 M HN 0.510 nan 8.290 nan 0.000 0.451 35 R N 1.682 121.875 120.500 -0.511 0.000 2.534 35 R HA 0.664 5.003 4.340 -0.002 0.000 0.301 35 R C -2.111 173.837 176.300 -0.586 0.000 0.961 35 R CA -0.353 55.498 56.100 -0.415 0.000 0.871 35 R CB 1.279 31.441 30.300 -0.231 0.000 1.170 35 R HN 0.592 nan 8.270 nan 0.000 0.446 36 F N 2.798 122.759 119.950 0.019 0.000 2.445 36 F HA 0.297 4.824 4.527 -0.001 0.000 0.348 36 F C 0.338 176.181 175.800 0.071 0.000 1.125 36 F CA -0.728 57.309 58.000 0.061 0.000 0.983 36 F CB 1.618 40.688 39.000 0.116 0.000 1.198 36 F HN 0.488 nan 8.300 nan 0.000 0.436 37 N N 4.410 123.219 118.700 0.181 0.000 2.399 37 N HA 0.149 4.888 4.740 -0.002 0.000 0.259 37 N C 0.936 176.544 175.510 0.164 0.000 1.160 37 N CA -0.218 52.915 53.050 0.139 0.000 0.946 37 N CB 0.633 39.173 38.487 0.088 0.000 1.156 37 N HN 0.748 nan 8.380 nan 0.000 0.489 38 L N 2.482 123.803 121.223 0.163 0.000 2.450 38 L HA -0.149 4.190 4.340 -0.002 0.000 0.224 38 L C 2.239 179.204 176.870 0.157 0.000 1.149 38 L CA 0.640 55.575 54.840 0.159 0.000 0.816 38 L CB -0.263 41.856 42.059 0.101 0.000 0.932 38 L HN 0.668 nan 8.230 nan 0.000 0.449 39 Q N -0.028 119.845 119.800 0.121 0.000 2.378 39 Q HA -0.134 4.205 4.340 -0.002 0.000 0.205 39 Q C 1.270 177.337 176.000 0.110 0.000 0.954 39 Q CA 0.962 56.830 55.803 0.109 0.000 0.901 39 Q CB 0.182 28.970 28.738 0.082 0.000 0.981 39 Q HN 0.352 nan 8.270 nan 0.000 0.483 40 D N -0.544 119.925 120.400 0.115 0.000 2.340 40 D HA 0.220 4.859 4.640 -0.002 0.000 0.220 40 D C 0.239 176.608 176.300 0.116 0.000 1.039 40 D CA 1.050 55.113 54.000 0.105 0.000 0.866 40 D CB 0.512 41.373 40.800 0.102 0.000 0.913 40 D HN 0.288 nan 8.370 nan 0.000 0.523 41 G N 0.349 109.234 108.800 0.141 0.000 2.375 41 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.663 41 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.663 41 G C -1.278 173.725 174.900 0.171 0.000 1.391 41 G CA -1.179 44.012 45.100 0.153 0.000 0.949 41 G HN 0.027 nan 8.290 nan 0.000 0.646 42 F N 3.525 123.486 119.950 0.018 0.000 2.506 42 F HA 0.497 5.023 4.527 -0.001 0.000 0.371 42 F C -1.004 174.743 175.800 -0.089 0.000 1.078 42 F CA -1.722 56.252 58.000 -0.044 0.000 1.195 42 F CB 1.165 40.074 39.000 -0.152 0.000 1.099 42 F HN 0.221 nan 8.300 nan 0.000 0.548 43 P HA 0.008 nan 4.420 nan 0.000 0.235 43 P C -0.831 176.109 177.300 -0.600 0.000 1.765 43 P CA 0.094 62.842 63.100 -0.587 0.000 1.034 43 P CB 0.059 31.271 31.700 -0.815 0.000 1.984 44 L N 4.147 125.185 121.223 -0.310 0.000 2.280 44 L HA 0.206 4.545 4.340 -0.002 0.000 0.287 44 L C 0.296 177.090 176.870 -0.127 0.000 1.023 44 L CA -0.979 53.712 54.840 -0.248 0.000 0.819 44 L CB 1.430 43.338 42.059 -0.251 0.000 1.212 44 L HN 0.016 nan 8.230 nan 0.000 0.420 45 V N 2.396 122.197 119.914 -0.189 0.000 2.790 45 V HA 0.101 4.220 4.120 -0.002 0.000 0.304 45 V C 1.081 177.241 176.094 0.110 0.000 1.142 45 V CA 0.879 63.107 62.300 -0.119 0.000 1.282 45 V CB 0.012 31.652 31.823 -0.305 0.000 0.877 45 V HN 1.007 nan 8.190 nan 0.000 0.504 46 T N -0.903 113.725 114.554 0.123 0.000 2.985 46 T HA 0.027 4.376 4.350 -0.002 0.000 0.254 46 T C 1.252 176.058 174.700 0.176 0.000 1.021 46 T CA 0.531 62.721 62.100 0.150 0.000 0.957 46 T CB -0.268 68.680 68.868 0.134 0.000 1.047 46 T HN 1.041 nan 8.240 nan 0.000 0.511 47 T N 0.528 115.164 114.554 0.137 0.000 3.160 47 T HA 0.233 4.582 4.350 -0.002 0.000 0.257 47 T C 0.326 175.055 174.700 0.049 0.000 1.147 47 T CA -0.201 61.950 62.100 0.085 0.000 1.064 47 T CB -0.656 68.220 68.868 0.014 0.000 0.949 47 T HN 0.819 nan 8.240 nan 0.000 0.526 48 K N -0.282 120.151 120.400 0.055 0.000 2.589 48 K HA 0.358 4.677 4.320 -0.002 0.000 0.265 48 K C -1.334 175.265 176.600 -0.002 0.000 0.935 48 K CA -1.056 55.243 56.287 0.020 0.000 0.850 48 K CB 1.370 33.848 32.500 -0.036 0.000 1.372 48 K HN -0.021 nan 8.250 nan 0.000 0.420 49 R N 2.102 122.584 120.500 -0.030 0.000 2.401 49 R HA 0.228 4.567 4.340 -0.002 0.000 0.299 49 R C -1.141 175.082 176.300 -0.128 0.000 1.064 49 R CA -0.199 55.862 56.100 -0.066 0.000 1.000 49 R CB 0.577 30.803 30.300 -0.123 0.000 0.973 49 R HN 0.689 nan 8.270 nan 0.000 0.438 50 C N 6.168 125.444 119.300 -0.041 0.000 2.408 50 C HA 0.482 4.941 4.460 -0.002 0.000 0.321 50 C C -0.792 174.070 174.990 -0.213 0.000 1.245 50 C CA -0.723 58.199 59.018 -0.159 0.000 1.523 50 C CB 0.729 28.399 27.740 -0.117 0.000 2.178 50 C HN 0.837 nan 8.230 nan 0.000 0.488 51 H N 5.490 124.575 119.070 0.024 0.000 2.489 51 H HA 0.298 4.853 4.556 -0.002 0.000 0.322 51 H C 0.597 175.878 175.328 -0.079 0.000 1.091 51 H CA -0.046 56.005 56.048 0.005 0.000 1.291 51 H CB 1.555 31.344 29.762 0.045 0.000 1.436 51 H HN 0.715 nan 8.280 nan 0.000 0.480 52 L N 2.010 123.235 121.223 0.003 0.000 2.567 52 L HA 0.088 4.427 4.340 -0.002 0.000 0.225 52 L C 2.648 179.497 176.870 -0.034 0.000 1.119 52 L CA 0.171 54.932 54.840 -0.131 0.000 0.871 52 L CB -0.001 41.913 42.059 -0.241 0.000 1.036 52 L HN 0.494 nan 8.230 nan 0.000 0.459 53 R N 0.260 120.837 120.500 0.129 0.000 2.115 53 R HA -0.209 4.130 4.340 -0.002 0.000 0.239 53 R C 2.276 178.742 176.300 0.276 0.000 1.133 53 R CA 2.289 58.572 56.100 0.305 0.000 0.935 53 R CB -0.165 30.269 30.300 0.223 0.000 0.853 53 R HN 0.189 nan 8.270 nan 0.000 0.433 54 S N 0.328 116.138 115.700 0.184 0.000 2.383 54 S HA -0.065 4.404 4.470 -0.002 0.000 0.227 54 S C 1.898 176.597 174.600 0.165 0.000 1.026 54 S CA 1.256 59.586 58.200 0.216 0.000 0.981 54 S CB -0.171 63.186 63.200 0.261 0.000 0.818 54 S HN 0.307 nan 8.310 nan 0.000 0.472 55 I N 1.325 121.828 120.570 -0.112 0.000 2.179 55 I HA -0.198 3.971 4.170 -0.002 0.000 0.242 55 I C 2.019 178.028 176.117 -0.179 0.000 1.088 55 I CA 1.273 62.331 61.300 -0.403 0.000 1.357 55 I CB -0.419 37.123 38.000 -0.764 0.000 1.051 55 I HN 0.258 nan 8.210 nan 0.000 0.409 56 I N -0.206 120.274 120.570 -0.150 0.000 2.202 56 I HA -0.299 3.870 4.170 -0.002 0.000 0.242 56 I C 2.655 178.804 176.117 0.052 0.000 1.091 56 I CA 1.280 62.467 61.300 -0.187 0.000 1.368 56 I CB -0.730 37.089 38.000 -0.301 0.000 1.058 56 I HN 0.292 nan 8.210 nan 0.000 0.410 57 H N 0.489 119.708 119.070 0.249 0.000 2.353 57 H HA -0.191 4.364 4.556 -0.002 0.000 0.300 57 H C 2.115 177.599 175.328 0.260 0.000 1.090 57 H CA 1.635 57.864 56.048 0.302 0.000 1.327 57 H CB -0.172 29.659 29.762 0.115 0.000 1.383 57 H HN 0.449 nan 8.280 nan 0.000 0.508 58 E N 0.419 120.758 120.200 0.232 0.000 2.077 58 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 58 E C 2.244 178.733 176.600 -0.185 0.000 0.989 58 E CA 0.629 57.060 56.400 0.051 0.000 0.800 58 E CB -0.002 29.738 29.700 0.068 0.000 0.746 58 E HN 0.158 nan 8.360 nan 0.000 0.452 59 L N 1.075 122.249 121.223 -0.081 0.000 2.046 59 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 59 L C 2.193 179.159 176.870 0.160 0.000 1.077 59 L CA 1.517 56.372 54.840 0.025 0.000 0.747 59 L CB -0.484 41.570 42.059 -0.008 0.000 0.896 59 L HN 0.214 nan 8.230 nan 0.000 0.432 60 L N -2.046 119.288 121.223 0.185 0.000 2.079 60 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 60 L C 2.405 179.385 176.870 0.184 0.000 1.081 60 L CA 1.669 56.643 54.840 0.223 0.000 0.752 60 L CB -0.825 41.399 42.059 0.276 0.000 0.896 60 L HN 0.529 nan 8.230 nan 0.000 0.433 61 W N 0.612 121.894 121.300 -0.029 0.000 2.381 61 W HA -0.209 4.450 4.660 -0.002 0.000 0.301 61 W C 2.263 178.790 176.519 0.013 0.000 1.205 61 W CA 1.150 58.444 57.345 -0.085 0.000 1.285 61 W CB -0.337 29.136 29.460 0.021 0.000 1.133 61 W HN -0.028 nan 8.180 nan 0.000 0.521 62 F N 0.631 120.549 119.950 -0.054 0.000 2.095 62 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 62 F C 2.331 178.046 175.800 -0.142 0.000 1.104 62 F CA 1.490 59.240 58.000 -0.416 0.000 1.232 62 F CB -1.541 37.089 39.000 -0.617 0.000 0.987 62 F HN -0.152 nan 8.300 nan 0.000 0.475 63 L N -0.587 120.855 121.223 0.365 0.000 2.191 63 L HA -0.208 4.131 4.340 -0.002 0.000 0.212 63 L C 2.300 179.372 176.870 0.335 0.000 1.103 63 L CA 0.898 56.031 54.840 0.488 0.000 0.769 63 L CB -0.577 41.778 42.059 0.493 0.000 0.908 63 L HN 0.151 nan 8.230 nan 0.000 0.438 64 Q N -0.271 119.601 119.800 0.120 0.000 2.435 64 Q HA 0.006 4.345 4.340 -0.002 0.000 0.207 64 Q C 1.833 177.771 176.000 -0.103 0.000 0.956 64 Q CA 0.929 56.721 55.803 -0.018 0.000 0.917 64 Q CB 0.142 28.837 28.738 -0.071 0.000 0.997 64 Q HN 0.584 nan 8.270 nan 0.000 0.497 65 G N 1.476 110.204 108.800 -0.120 0.000 2.189 65 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.267 65 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.267 65 G C -0.017 174.739 174.900 -0.240 0.000 0.975 65 G CA 0.534 45.539 45.100 -0.157 0.000 0.644 65 G HN 0.395 nan 8.290 nan 0.000 0.537 66 D N 0.690 120.923 120.400 -0.278 0.000 2.249 66 D HA 0.510 5.149 4.640 -0.002 0.000 0.246 66 D C 1.728 177.813 176.300 -0.358 0.000 1.114 66 D CA 0.448 54.321 54.000 -0.212 0.000 0.854 66 D CB 0.975 41.731 40.800 -0.074 0.000 1.132 66 D HN 0.236 nan 8.370 nan 0.000 0.461 67 T N 0.582 114.989 114.554 -0.245 0.000 3.144 67 T HA 0.112 4.461 4.350 -0.002 0.000 0.249 67 T C 0.697 175.473 174.700 0.127 0.000 1.089 67 T CA -0.600 61.364 62.100 -0.227 0.000 0.989 67 T CB -0.372 68.361 68.868 -0.225 0.000 0.992 67 T HN 0.257 nan 8.240 nan 0.000 0.540 68 N N 1.471 120.278 118.700 0.178 0.000 2.518 68 N HA 0.330 5.068 4.740 -0.002 0.000 0.283 68 N C 1.100 176.793 175.510 0.305 0.000 1.119 68 N CA -0.757 52.403 53.050 0.183 0.000 0.983 68 N CB 0.716 39.267 38.487 0.106 0.000 1.139 68 N HN 0.384 nan 8.380 nan 0.000 0.465 69 I N 0.574 121.190 120.570 0.076 0.000 3.646 69 I HA 0.199 4.368 4.170 -0.002 0.000 0.301 69 I C 1.461 177.409 176.117 -0.281 0.000 1.276 69 I CA 0.018 61.197 61.300 -0.202 0.000 1.254 69 I CB -0.378 37.375 38.000 -0.413 0.000 1.020 69 I HN 0.445 nan 8.210 nan 0.000 0.473 70 A N 2.153 124.931 122.820 -0.068 0.000 1.884 70 A HA -0.324 3.995 4.320 -0.002 0.000 0.219 70 A C 2.299 179.894 177.584 0.018 0.000 1.197 70 A CA 2.320 54.351 52.037 -0.010 0.000 0.637 70 A CB -1.288 17.753 19.000 0.068 0.000 0.827 70 A HN 0.704 nan 8.150 nan 0.000 0.450 71 Y N 0.567 120.861 120.300 -0.011 0.000 2.165 71 Y HA -0.189 4.360 4.550 -0.002 0.000 0.286 71 Y C 1.950 177.767 175.900 -0.139 0.000 1.155 71 Y CA 1.920 60.014 58.100 -0.010 0.000 1.164 71 Y CB -0.348 38.191 38.460 0.131 0.000 0.978 71 Y HN 0.233 nan 8.280 nan 0.000 0.513 72 L N -0.949 120.027 121.223 -0.412 0.000 2.046 72 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 72 L C 2.416 179.106 176.870 -0.299 0.000 1.077 72 L CA 1.460 55.986 54.840 -0.522 0.000 0.747 72 L CB -0.804 40.930 42.059 -0.542 0.000 0.896 72 L HN 0.258 nan 8.230 nan 0.000 0.432 73 H N 0.214 119.109 119.070 -0.292 0.000 2.389 73 H HA -0.126 4.429 4.556 -0.002 0.000 0.299 73 H C 2.149 177.334 175.328 -0.238 0.000 1.081 73 H CA 1.051 56.970 56.048 -0.215 0.000 1.345 73 H CB -0.129 29.558 29.762 -0.124 0.000 1.393 73 H HN 0.377 nan 8.280 nan 0.000 0.520 74 E N -0.018 120.105 120.200 -0.128 0.000 2.265 74 E HA -0.136 4.212 4.350 -0.002 0.000 0.196 74 E C 0.651 177.086 176.600 -0.276 0.000 0.996 74 E CA 1.067 57.367 56.400 -0.166 0.000 0.832 74 E CB -0.061 29.560 29.700 -0.131 0.000 0.756 74 E HN 0.530 nan 8.360 nan 0.000 0.491 75 N N 0.409 118.837 118.700 -0.454 0.000 2.234 75 N HA 0.078 4.817 4.740 -0.002 0.000 0.227 75 N C -0.707 174.533 175.510 -0.450 0.000 1.151 75 N CA -0.090 52.621 53.050 -0.566 0.000 0.865 75 N CB 0.355 38.178 38.487 -1.107 0.000 1.066 75 N HN 0.080 nan 8.380 nan 0.000 0.515 76 N N 0.386 118.904 118.700 -0.304 0.000 2.725 76 N HA -0.184 4.555 4.740 -0.002 0.000 0.251 76 N C -1.296 174.089 175.510 -0.208 0.000 1.031 76 N CA -0.103 52.809 53.050 -0.230 0.000 0.720 76 N CB -0.460 37.910 38.487 -0.194 0.000 0.930 76 N HN -0.068 nan 8.380 nan 0.000 0.543 77 V N 1.711 121.499 119.914 -0.209 0.000 2.347 77 V HA 0.229 4.348 4.120 -0.002 0.000 0.280 77 V C 1.280 177.358 176.094 -0.027 0.000 1.021 77 V CA 0.208 62.428 62.300 -0.134 0.000 0.847 77 V CB 1.381 33.086 31.823 -0.196 0.000 0.990 77 V HN 0.442 nan 8.190 nan 0.000 0.444 78 T N 0.981 115.532 114.554 -0.005 0.000 3.085 78 T HA 0.134 4.483 4.350 -0.002 0.000 0.264 78 T C 1.437 176.157 174.700 0.033 0.000 1.019 78 T CA 0.282 62.401 62.100 0.032 0.000 0.910 78 T CB -0.279 68.567 68.868 -0.036 0.000 1.059 78 T HN 0.611 nan 8.240 nan 0.000 0.542 79 I N -3.288 117.307 120.570 0.040 0.000 2.700 79 I HA 0.136 4.305 4.170 -0.002 0.000 0.261 79 I C 1.406 177.495 176.117 -0.047 0.000 1.219 79 I CA 0.822 62.110 61.300 -0.020 0.000 1.463 79 I CB -0.461 37.528 38.000 -0.019 0.000 1.092 79 I HN 0.189 nan 8.210 nan 0.000 0.452 80 W N 1.437 122.799 121.300 0.104 0.000 3.127 80 W HA 0.195 4.854 4.660 -0.002 0.000 0.344 80 W C 1.530 178.136 176.519 0.145 0.000 1.151 80 W CA -0.324 57.182 57.345 0.269 0.000 1.765 80 W CB 0.083 29.628 29.460 0.142 0.000 1.085 80 W HN 0.051 nan 8.180 nan 0.000 0.596 81 D N 0.957 121.461 120.400 0.174 0.000 2.133 81 D HA -0.258 4.381 4.640 -0.002 0.000 0.195 81 D C 1.937 178.225 176.300 -0.020 0.000 0.997 81 D CA 1.957 56.023 54.000 0.109 0.000 0.840 81 D CB -0.428 40.416 40.800 0.072 0.000 0.947 81 D HN 0.461 nan 8.370 nan 0.000 0.452 82 E N -0.625 119.404 120.200 -0.284 0.000 2.338 82 E HA -0.150 4.199 4.350 -0.002 0.000 0.197 82 E C 1.276 177.649 176.600 -0.377 0.000 1.007 82 E CA 0.640 56.765 56.400 -0.458 0.000 0.849 82 E CB -0.342 28.869 29.700 -0.815 0.000 0.774 82 E HN 0.422 nan 8.360 nan 0.000 0.506 83 W N 1.070 122.454 121.300 0.140 0.000 3.107 83 W HA 0.489 5.148 4.660 -0.002 0.000 0.293 83 W C 0.561 177.200 176.519 0.200 0.000 1.239 83 W CA -0.359 57.098 57.345 0.187 0.000 1.653 83 W CB 0.077 29.707 29.460 0.284 0.000 1.068 83 W HN 0.006 nan 8.180 nan 0.000 0.615 84 A N 2.088 125.120 122.820 0.353 0.000 2.340 84 A HA 0.307 4.626 4.320 -0.002 0.000 0.268 84 A C 0.188 177.866 177.584 0.156 0.000 1.100 84 A CA -0.160 52.024 52.037 0.245 0.000 0.803 84 A CB 0.222 19.335 19.000 0.187 0.000 1.043 84 A HN 0.161 nan 8.150 nan 0.000 0.488 85 D N 0.492 120.967 120.400 0.125 0.000 2.440 85 D HA 0.197 4.836 4.640 -0.002 0.000 0.269 85 D C 0.828 177.170 176.300 0.071 0.000 1.249 85 D CA -0.203 53.850 54.000 0.089 0.000 1.055 85 D CB 0.170 41.014 40.800 0.074 0.000 1.104 85 D HN 0.471 nan 8.370 nan 0.000 0.561 86 E N -0.997 119.236 120.200 0.055 0.000 2.219 86 E HA -0.187 4.162 4.350 -0.002 0.000 0.198 86 E C 0.844 177.472 176.600 0.047 0.000 0.998 86 E CA 1.272 57.700 56.400 0.047 0.000 0.818 86 E CB -0.209 29.512 29.700 0.035 0.000 0.741 86 E HN 0.389 nan 8.360 nan 0.000 0.477 87 N N -1.024 117.703 118.700 0.045 0.000 2.336 87 N HA 0.075 4.814 4.740 -0.002 0.000 0.189 87 N C 0.700 176.234 175.510 0.040 0.000 1.113 87 N CA 0.837 53.911 53.050 0.040 0.000 0.858 87 N CB 1.024 39.530 38.487 0.033 0.000 0.970 87 N HN 0.287 nan 8.380 nan 0.000 0.471 88 G N 0.949 109.777 108.800 0.047 0.000 2.141 88 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.242 88 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.242 88 G C -0.474 174.458 174.900 0.054 0.000 0.982 88 G CA -0.166 44.951 45.100 0.027 0.000 0.662 88 G HN 0.247 nan 8.290 nan 0.000 0.527 89 D N -0.372 120.069 120.400 0.067 0.000 2.225 89 D HA 0.561 5.200 4.640 -0.002 0.000 0.249 89 D C 1.360 177.721 176.300 0.101 0.000 1.052 89 D CA -0.284 53.758 54.000 0.071 0.000 0.909 89 D CB 1.477 42.303 40.800 0.043 0.000 1.186 89 D HN 0.136 nan 8.370 nan 0.000 0.431 90 L N 0.836 122.114 121.223 0.092 0.000 2.858 90 L HA 0.272 4.611 4.340 -0.002 0.000 0.251 90 L C 1.159 178.050 176.870 0.036 0.000 1.149 90 L CA -0.051 54.857 54.840 0.114 0.000 0.955 90 L CB 0.254 42.383 42.059 0.116 0.000 1.289 90 L HN 0.637 nan 8.230 nan 0.000 0.542 91 G N 1.547 110.344 108.800 -0.004 0.000 2.728 91 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.294 91 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.294 91 G C -2.574 172.266 174.900 -0.100 0.000 1.342 91 G CA -0.538 44.534 45.100 -0.047 0.000 0.866 91 G HN -0.010 nan 8.290 nan 0.000 0.534 92 P HA 0.323 nan 4.420 nan 0.000 0.225 92 P C 0.980 178.140 177.300 -0.233 0.000 1.768 92 P CA 0.526 63.522 63.100 -0.173 0.000 0.943 92 P CB -0.405 31.192 31.700 -0.171 0.000 1.936 93 V N -1.710 118.049 119.914 -0.259 0.000 3.698 93 V HA 0.064 4.183 4.120 -0.002 0.000 0.280 93 V C 1.568 177.427 176.094 -0.393 0.000 0.995 93 V CA -0.301 61.779 62.300 -0.368 0.000 1.000 93 V CB -1.011 30.606 31.823 -0.342 0.000 1.248 93 V HN 0.089 nan 8.190 nan 0.000 0.429 94 Y N 1.548 121.626 120.300 -0.370 0.000 2.044 94 Y HA -0.352 4.197 4.550 -0.002 0.000 0.212 94 Y C 2.741 178.167 175.900 -0.789 0.000 1.239 94 Y CA 3.033 60.737 58.100 -0.660 0.000 0.969 94 Y CB -1.903 35.848 38.460 -1.183 0.000 0.768 94 Y HN 0.791 nan 8.280 nan 0.000 0.544 95 G N -1.029 107.390 108.800 -0.635 0.000 2.505 95 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.220 95 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.220 95 G C 1.626 176.410 174.900 -0.193 0.000 1.145 95 G CA 1.591 46.408 45.100 -0.472 0.000 0.761 95 G HN 0.402 nan 8.290 nan 0.000 0.571 96 K N -0.182 120.096 120.400 -0.203 0.000 2.097 96 K HA -0.061 4.258 4.320 -0.002 0.000 0.206 96 K C 2.653 179.278 176.600 0.041 0.000 1.049 96 K CA 1.249 57.482 56.287 -0.089 0.000 0.933 96 K CB -0.097 32.325 32.500 -0.129 0.000 0.717 96 K HN 0.197 nan 8.250 nan 0.000 0.442 97 Q N -0.873 118.966 119.800 0.064 0.000 2.123 97 Q HA -0.106 4.233 4.340 -0.002 0.000 0.199 97 Q C 1.895 178.183 176.000 0.480 0.000 0.966 97 Q CA 1.120 57.079 55.803 0.260 0.000 0.845 97 Q CB -0.359 28.525 28.738 0.245 0.000 0.907 97 Q HN 0.405 nan 8.270 nan 0.000 0.439 98 W N 1.318 122.715 121.300 0.161 0.000 2.358 98 W HA -0.090 4.569 4.660 -0.002 0.000 0.303 98 W C 1.959 178.573 176.519 0.159 0.000 1.208 98 W CA 0.828 58.279 57.345 0.177 0.000 1.274 98 W CB -0.144 29.433 29.460 0.194 0.000 1.138 98 W HN 0.124 nan 8.180 nan 0.000 0.515 99 R N -1.356 119.364 120.500 0.366 0.000 2.307 99 R HA 0.354 4.693 4.340 -0.002 0.000 0.200 99 R C 0.500 176.901 176.300 0.168 0.000 0.893 99 R CA 0.853 57.088 56.100 0.226 0.000 1.042 99 R CB -0.038 30.337 30.300 0.125 0.000 1.059 99 R HN 0.007 nan 8.270 nan 0.000 0.530 100 A N 0.286 123.228 122.820 0.203 0.000 3.339 100 A HA 0.106 4.425 4.320 -0.002 0.000 0.219 100 A C -0.986 176.792 177.584 0.323 0.000 0.974 100 A CA -0.664 51.515 52.037 0.237 0.000 1.050 100 A CB -0.187 18.887 19.000 0.123 0.000 1.271 100 A HN 0.313 nan 8.150 nan 0.000 0.565 101 W N 2.653 124.013 121.300 0.100 0.000 2.417 101 W HA 0.264 4.923 4.660 -0.002 0.000 0.332 101 W C -3.099 173.413 176.519 -0.012 0.000 1.413 101 W CA -1.297 56.078 57.345 0.050 0.000 1.299 101 W CB 0.407 29.890 29.460 0.038 0.000 1.304 101 W HN 0.245 nan 8.180 nan 0.000 0.565 102 P HA 0.098 nan 4.420 nan 0.000 0.281 102 P C -0.104 177.180 177.300 -0.026 0.000 1.252 102 P CA 0.243 63.226 63.100 -0.195 0.000 0.778 102 P CB 0.989 32.551 31.700 -0.230 0.000 0.895 103 T N 0.685 115.230 114.554 -0.015 0.000 2.912 103 T HA 0.415 4.764 4.350 -0.002 0.000 0.280 103 T C -1.798 172.900 174.700 -0.004 0.000 0.989 103 T CA -2.044 60.104 62.100 0.080 0.000 0.995 103 T CB 0.436 69.339 68.868 0.060 0.000 1.077 103 T HN 0.078 nan 8.240 nan 0.000 0.531 104 P HA -0.007 nan 4.420 nan 0.000 0.220 104 P C 0.908 178.201 177.300 -0.011 0.000 1.148 104 P CA 0.760 63.861 63.100 0.001 0.000 0.803 104 P CB -0.002 31.709 31.700 0.019 0.000 0.782 105 D N -1.926 118.469 120.400 -0.009 0.000 2.319 105 D HA 0.093 4.732 4.640 -0.002 0.000 0.230 105 D C 1.280 177.567 176.300 -0.022 0.000 1.094 105 D CA 0.551 54.544 54.000 -0.010 0.000 0.856 105 D CB -0.495 40.305 40.800 -0.001 0.000 0.915 105 D HN 0.225 nan 8.370 nan 0.000 0.517 106 G N 0.637 109.405 108.800 -0.053 0.000 2.176 106 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.232 106 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.232 106 G C 0.381 175.215 174.900 -0.110 0.000 0.986 106 G CA -0.239 44.820 45.100 -0.067 0.000 0.643 106 G HN 0.415 nan 8.290 nan 0.000 0.522 107 R N -0.381 120.050 120.500 -0.114 0.000 2.546 107 R HA 0.660 4.999 4.340 -0.002 0.000 0.266 107 R C -0.480 175.659 176.300 -0.268 0.000 1.086 107 R CA -0.423 55.632 56.100 -0.074 0.000 1.160 107 R CB 0.403 30.701 30.300 -0.003 0.000 1.138 107 R HN 0.452 nan 8.270 nan 0.000 0.567 108 H N 0.461 119.572 119.070 0.069 0.000 2.727 108 H HA 0.293 4.848 4.556 -0.002 0.000 0.330 108 H C -0.699 174.688 175.328 0.098 0.000 0.986 108 H CA -0.534 55.569 56.048 0.092 0.000 1.251 108 H CB 1.003 30.797 29.762 0.053 0.000 1.493 108 H HN 0.168 nan 8.280 nan 0.000 0.515 109 I N 2.355 123.051 120.570 0.211 0.000 2.325 109 I HA 0.046 4.215 4.170 -0.002 0.000 0.291 109 I C 0.442 176.650 176.117 0.152 0.000 1.019 109 I CA -0.527 60.855 61.300 0.136 0.000 1.302 109 I CB 0.853 38.878 38.000 0.043 0.000 1.401 109 I HN 0.657 nan 8.210 nan 0.000 0.485 110 D N 6.386 126.854 120.400 0.113 0.000 2.422 110 D HA 0.126 4.765 4.640 -0.002 0.000 0.227 110 D C 0.999 177.360 176.300 0.101 0.000 1.190 110 D CA -0.028 54.050 54.000 0.129 0.000 0.905 110 D CB 0.756 41.625 40.800 0.115 0.000 1.034 110 D HN 0.458 nan 8.370 nan 0.000 0.507 111 Q N 2.692 122.549 119.800 0.096 0.000 2.172 111 Q HA -0.082 4.257 4.340 -0.002 0.000 0.200 111 Q C 1.666 177.670 176.000 0.007 0.000 0.964 111 Q CA 0.581 56.384 55.803 -0.001 0.000 0.855 111 Q CB 0.518 29.215 28.738 -0.069 0.000 0.918 111 Q HN 0.585 nan 8.270 nan 0.000 0.444 112 I N 0.500 121.139 120.570 0.115 0.000 2.202 112 I HA -0.204 3.965 4.170 -0.002 0.000 0.242 112 I C 2.130 178.302 176.117 0.091 0.000 1.091 112 I CA 1.498 62.869 61.300 0.118 0.000 1.368 112 I CB -1.346 36.837 38.000 0.306 0.000 1.058 112 I HN 0.169 nan 8.210 nan 0.000 0.410 113 T N 0.683 115.355 114.554 0.197 0.000 2.746 113 T HA -0.140 4.208 4.350 -0.002 0.000 0.267 113 T C 1.914 176.640 174.700 0.043 0.000 1.039 113 T CA 1.948 64.136 62.100 0.146 0.000 1.142 113 T CB -0.300 68.698 68.868 0.215 0.000 0.866 113 T HN 0.345 nan 8.240 nan 0.000 0.444 114 T N 1.820 116.390 114.554 0.026 0.000 2.684 114 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 114 T C 2.133 176.805 174.700 -0.046 0.000 1.036 114 T CA 1.096 63.185 62.100 -0.017 0.000 1.148 114 T CB -0.610 68.233 68.868 -0.041 0.000 0.863 114 T HN 0.140 nan 8.240 nan 0.000 0.436 115 V N 1.297 121.172 119.914 -0.065 0.000 2.343 115 V HA -0.113 4.006 4.120 -0.002 0.000 0.247 115 V C 2.473 178.489 176.094 -0.130 0.000 1.051 115 V CA 1.433 63.675 62.300 -0.097 0.000 1.036 115 V CB -0.602 31.152 31.823 -0.115 0.000 0.654 115 V HN 0.441 nan 8.190 nan 0.000 0.451 116 L N -0.204 120.945 121.223 -0.123 0.000 2.083 116 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 116 L C 2.249 179.070 176.870 -0.080 0.000 1.083 116 L CA 1.895 56.659 54.840 -0.126 0.000 0.752 116 L CB -0.726 41.264 42.059 -0.115 0.000 0.899 116 L HN 0.462 nan 8.230 nan 0.000 0.433 117 N N -0.723 117.946 118.700 -0.051 0.000 2.120 117 N HA -0.222 4.517 4.740 -0.002 0.000 0.188 117 N C 1.838 177.323 175.510 -0.042 0.000 1.024 117 N CA 1.009 54.039 53.050 -0.034 0.000 0.852 117 N CB -0.028 38.448 38.487 -0.019 0.000 1.003 117 N HN 0.423 nan 8.380 nan 0.000 0.424 118 Q N 0.680 120.450 119.800 -0.050 0.000 2.079 118 Q HA -0.059 4.280 4.340 -0.002 0.000 0.200 118 Q C 2.124 178.093 176.000 -0.052 0.000 0.974 118 Q CA 0.921 56.696 55.803 -0.046 0.000 0.840 118 Q CB -0.054 28.659 28.738 -0.042 0.000 0.898 118 Q HN 0.410 nan 8.270 nan 0.000 0.430 119 L N 0.618 121.796 121.223 -0.075 0.000 2.131 119 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 119 L C 2.484 179.316 176.870 -0.064 0.000 1.092 119 L CA 1.120 55.912 54.840 -0.080 0.000 0.759 119 L CB -0.285 41.697 42.059 -0.128 0.000 0.903 119 L HN 0.171 nan 8.230 nan 0.000 0.435 120 K N -0.152 120.213 120.400 -0.058 0.000 2.098 120 K HA -0.057 4.262 4.320 -0.002 0.000 0.203 120 K C 1.633 178.212 176.600 -0.035 0.000 1.051 120 K CA 0.997 57.258 56.287 -0.044 0.000 0.957 120 K CB 0.239 32.715 32.500 -0.039 0.000 0.738 120 K HN 0.265 nan 8.250 nan 0.000 0.447 121 N N 0.190 118.869 118.700 -0.033 0.000 2.368 121 N HA -0.048 4.691 4.740 -0.002 0.000 0.178 121 N C -0.376 175.117 175.510 -0.029 0.000 1.076 121 N CA 0.640 53.674 53.050 -0.028 0.000 0.889 121 N CB 0.669 39.142 38.487 -0.023 0.000 1.040 121 N HN 0.160 nan 8.380 nan 0.000 0.463 122 D N 0.099 120.480 120.400 -0.033 0.000 2.968 122 D HA 0.158 4.797 4.640 -0.002 0.000 0.301 122 D C -1.917 174.359 176.300 -0.039 0.000 1.226 122 D CA -1.413 52.568 54.000 -0.033 0.000 0.746 122 D CB 0.824 41.608 40.800 -0.027 0.000 1.278 122 D HN -0.076 nan 8.370 nan 0.000 0.544 123 P HA -0.113 nan 4.420 nan 0.000 0.220 123 P C 0.379 177.629 177.300 -0.084 0.000 1.144 123 P CA 0.899 63.962 63.100 -0.062 0.000 0.800 123 P CB 0.472 32.132 31.700 -0.066 0.000 0.772 124 D N -0.505 119.848 120.400 -0.077 0.000 2.340 124 D HA 0.013 4.652 4.640 -0.002 0.000 0.220 124 D C 0.766 177.036 176.300 -0.050 0.000 1.039 124 D CA 0.275 54.220 54.000 -0.092 0.000 0.866 124 D CB -0.101 40.654 40.800 -0.075 0.000 0.913 124 D HN 0.131 nan 8.370 nan 0.000 0.523 125 S N 0.375 116.057 115.700 -0.030 0.000 2.558 125 S HA 0.013 4.482 4.470 -0.002 0.000 0.288 125 S C 1.049 175.662 174.600 0.023 0.000 1.318 125 S CA -0.119 58.078 58.200 -0.006 0.000 1.056 125 S CB 0.642 63.838 63.200 -0.008 0.000 0.853 125 S HN 0.085 nan 8.310 nan 0.000 0.505 126 R N 2.006 122.526 120.500 0.033 0.000 2.426 126 R HA 0.201 4.540 4.340 -0.002 0.000 0.263 126 R C 0.658 176.990 176.300 0.053 0.000 0.961 126 R CA 0.004 56.142 56.100 0.064 0.000 1.086 126 R CB 0.107 30.441 30.300 0.057 0.000 1.186 126 R HN 0.658 nan 8.270 nan 0.000 0.537 127 R N -0.022 120.497 120.500 0.031 0.000 2.688 127 R HA 0.269 4.608 4.340 -0.002 0.000 0.396 127 R C -0.658 175.630 176.300 -0.020 0.000 1.081 127 R CA -0.323 55.781 56.100 0.007 0.000 1.093 127 R CB 0.040 30.335 30.300 -0.009 0.000 1.338 127 R HN 0.044 nan 8.270 nan 0.000 0.613 128 I N 2.421 123.001 120.570 0.017 0.000 2.243 128 I HA 0.280 4.449 4.170 -0.002 0.000 0.297 128 I C -0.280 175.832 176.117 -0.008 0.000 1.161 128 I CA -0.138 61.183 61.300 0.035 0.000 1.298 128 I CB 0.152 38.229 38.000 0.128 0.000 1.475 128 I HN 0.257 nan 8.210 nan 0.000 0.561 129 I N 5.075 125.540 120.570 -0.174 0.000 2.689 129 I HA 0.493 4.662 4.170 -0.002 0.000 0.299 129 I C -0.628 175.129 176.117 -0.601 0.000 1.059 129 I CA -0.949 60.073 61.300 -0.464 0.000 1.055 129 I CB 2.830 40.509 38.000 -0.535 0.000 1.243 129 I HN -0.010 nan 8.210 nan 0.000 0.425 130 V N 3.510 122.829 119.914 -0.991 0.000 2.531 130 V HA 0.446 4.565 4.120 -0.002 0.000 0.301 130 V C -0.470 175.098 176.094 -0.876 0.000 1.034 130 V CA -0.453 61.261 62.300 -0.977 0.000 0.865 130 V CB 1.816 32.724 31.823 -1.524 0.000 0.995 130 V HN 0.742 nan 8.190 nan 0.000 0.424 131 S N 3.094 118.579 115.700 -0.360 0.000 2.500 131 S HA 0.748 5.217 4.470 -0.002 0.000 0.301 131 S C 0.589 175.467 174.600 0.463 0.000 1.092 131 S CA 0.250 58.505 58.200 0.091 0.000 1.030 131 S CB 1.924 65.274 63.200 0.250 0.000 1.031 131 S HN 0.997 nan 8.310 nan 0.000 0.483 132 A N 4.274 127.447 122.820 0.588 0.000 2.348 132 A HA 0.253 4.572 4.320 -0.002 0.000 0.224 132 A C 0.552 178.367 177.584 0.386 0.000 1.227 132 A CA -0.452 51.904 52.037 0.533 0.000 0.885 132 A CB -0.024 19.300 19.000 0.539 0.000 0.933 132 A HN 0.868 nan 8.150 nan 0.000 0.506 133 W N 2.219 123.727 121.300 0.348 0.000 1.606 133 W HA 0.192 4.852 4.660 -0.001 0.000 0.455 133 W C -0.311 176.325 176.519 0.194 0.000 0.711 133 W CA -0.399 57.078 57.345 0.221 0.000 1.876 133 W CB -0.488 29.104 29.460 0.219 0.000 1.776 133 W HN 0.410 nan 8.180 nan 0.000 0.229 134 N N 2.384 120.882 118.700 -0.336 0.000 2.521 134 N HA 0.067 4.806 4.740 -0.002 0.000 0.236 134 N C 1.089 176.274 175.510 -0.542 0.000 1.067 134 N CA -0.305 52.353 53.050 -0.653 0.000 0.939 134 N CB 0.903 38.675 38.487 -1.192 0.000 1.201 134 N HN 0.014 nan 8.380 nan 0.000 0.511 135 V N 3.136 122.856 119.914 -0.324 0.000 2.317 135 V HA -0.241 3.878 4.120 -0.002 0.000 0.251 135 V C 2.298 178.252 176.094 -0.234 0.000 1.065 135 V CA 2.264 64.411 62.300 -0.254 0.000 1.049 135 V CB -0.794 31.030 31.823 0.001 0.000 0.651 135 V HN 0.829 nan 8.190 nan 0.000 0.450 136 G N -1.203 107.467 108.800 -0.217 0.000 2.598 136 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.215 136 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.215 136 G C 1.235 175.997 174.900 -0.229 0.000 1.131 136 G CA 0.449 45.436 45.100 -0.187 0.000 0.785 136 G HN 0.602 nan 8.290 nan 0.000 0.539 137 E N -0.527 119.483 120.200 -0.318 0.000 2.562 137 E HA 0.218 4.567 4.350 -0.002 0.000 0.214 137 E C 1.994 178.418 176.600 -0.293 0.000 0.979 137 E CA -0.340 55.883 56.400 -0.294 0.000 1.002 137 E CB 0.365 29.857 29.700 -0.346 0.000 1.048 137 E HN 0.332 nan 8.360 nan 0.000 0.488 138 L N 1.386 122.405 121.223 -0.340 0.000 2.043 138 L HA -0.225 4.114 4.340 -0.002 0.000 0.212 138 L C 1.820 178.563 176.870 -0.211 0.000 1.075 138 L CA 1.306 55.937 54.840 -0.347 0.000 0.752 138 L CB -0.343 41.474 42.059 -0.405 0.000 0.891 138 L HN 0.075 nan 8.230 nan 0.000 0.432 139 D N -0.111 120.195 120.400 -0.156 0.000 2.263 139 D HA -0.137 4.502 4.640 -0.002 0.000 0.208 139 D C 1.945 178.196 176.300 -0.082 0.000 0.971 139 D CA 0.940 54.882 54.000 -0.096 0.000 0.867 139 D CB 0.013 40.769 40.800 -0.073 0.000 0.929 139 D HN 0.269 nan 8.370 nan 0.000 0.492 140 K N -0.116 120.220 120.400 -0.107 0.000 2.379 140 K HA 0.162 4.481 4.320 -0.002 0.000 0.194 140 K C 1.006 177.557 176.600 -0.082 0.000 1.031 140 K CA -0.036 56.200 56.287 -0.085 0.000 1.037 140 K CB 0.394 32.836 32.500 -0.096 0.000 0.824 140 K HN 0.233 nan 8.250 nan 0.000 0.516 141 M N 0.026 119.557 119.600 -0.115 0.000 2.242 141 M HA 0.119 4.598 4.480 -0.002 0.000 0.344 141 M C 1.390 177.667 176.300 -0.038 0.000 1.140 141 M CA -0.190 55.045 55.300 -0.108 0.000 1.160 141 M CB 1.300 33.786 32.600 -0.189 0.000 1.491 141 M HN -0.025 nan 8.290 nan 0.000 0.459 142 A N 3.342 126.176 122.820 0.023 0.000 1.972 142 A HA 0.076 4.395 4.320 -0.002 0.000 0.219 142 A C 0.425 178.040 177.584 0.052 0.000 1.169 142 A CA 1.296 53.398 52.037 0.110 0.000 0.635 142 A CB -0.434 18.717 19.000 0.252 0.000 0.810 142 A HN 0.693 nan 8.150 nan 0.000 0.446 143 L N -5.836 115.370 121.223 -0.028 0.000 2.506 143 L HA 0.824 5.163 4.340 -0.002 0.000 0.257 143 L C -0.341 176.456 176.870 -0.120 0.000 0.964 143 L CA -1.037 53.747 54.840 -0.093 0.000 0.836 143 L CB 1.010 42.913 42.059 -0.260 0.000 1.384 143 L HN 0.133 nan 8.230 nan 0.000 0.410 144 A N 1.689 124.463 122.820 -0.075 0.000 2.440 144 A HA 0.723 5.042 4.320 -0.002 0.000 0.251 144 A C -2.275 175.306 177.584 -0.006 0.000 1.089 144 A CA -1.140 50.842 52.037 -0.090 0.000 0.779 144 A CB -0.674 18.359 19.000 0.055 0.000 1.022 144 A HN 0.686 nan 8.150 nan 0.000 0.492 145 P HA 0.017 nan 4.420 nan 0.000 0.262 145 P C 0.586 178.099 177.300 0.354 0.000 1.182 145 P CA -0.142 62.930 63.100 -0.047 0.000 0.761 145 P CB 0.542 32.251 31.700 0.015 0.000 0.795 146 C N 4.216 123.753 119.300 0.395 0.000 2.602 146 C HA 0.007 4.466 4.460 -0.002 0.000 0.282 146 C C 1.053 176.326 174.990 0.472 0.000 1.313 146 C CA 0.317 59.587 59.018 0.420 0.000 1.699 146 C CB -1.117 26.892 27.740 0.448 0.000 2.124 146 C HN 0.587 nan 8.230 nan 0.000 0.509 147 H N 0.356 119.768 119.070 0.570 0.000 3.008 147 H HA 0.517 5.072 4.556 -0.002 0.000 0.268 147 H C 0.800 176.527 175.328 0.664 0.000 1.323 147 H CA 0.277 56.612 56.048 0.479 0.000 1.401 147 H CB 0.090 30.124 29.762 0.454 0.000 1.556 147 H HN 0.446 nan 8.280 nan 0.000 0.502 148 A N 3.656 126.832 122.820 0.593 0.000 1.970 148 A HA 0.100 4.419 4.320 -0.002 0.000 0.216 148 A C 0.240 178.249 177.584 0.708 0.000 1.170 148 A CA 0.550 52.965 52.037 0.630 0.000 0.645 148 A CB 0.120 19.402 19.000 0.469 0.000 0.816 148 A HN 0.578 nan 8.150 nan 0.000 0.447 149 F N -0.584 119.626 119.950 0.435 0.000 2.654 149 F HA 0.506 5.032 4.527 -0.001 0.000 0.314 149 F C -1.956 174.028 175.800 0.308 0.000 1.116 149 F CA -2.390 55.786 58.000 0.293 0.000 1.017 149 F CB 0.795 39.875 39.000 0.133 0.000 1.285 149 F HN 0.162 nan 8.300 nan 0.000 0.448 150 F N 2.891 122.769 119.950 -0.120 0.000 2.599 150 F HA 0.772 5.298 4.527 -0.002 0.000 0.311 150 F C -1.365 174.179 175.800 -0.427 0.000 1.076 150 F CA -0.995 56.907 58.000 -0.165 0.000 0.937 150 F CB 1.772 40.667 39.000 -0.175 0.000 1.282 150 F HN 0.702 nan 8.300 nan 0.000 0.460 151 Q N 1.669 121.367 119.800 -0.170 0.000 2.372 151 Q HA 0.596 4.935 4.340 -0.002 0.000 0.273 151 Q C -2.191 173.650 176.000 -0.265 0.000 1.078 151 Q CA -0.632 55.045 55.803 -0.210 0.000 0.806 151 Q CB 2.253 31.000 28.738 0.016 0.000 1.332 151 Q HN 0.707 nan 8.270 nan 0.000 0.435 152 F N 1.913 121.926 119.950 0.105 0.000 2.440 152 F HA 0.585 5.111 4.527 -0.002 0.000 0.328 152 F C -0.656 175.265 175.800 0.201 0.000 1.070 152 F CA -0.495 57.597 58.000 0.153 0.000 1.011 152 F CB 1.364 40.424 39.000 0.100 0.000 1.226 152 F HN 0.532 nan 8.300 nan 0.000 0.491 153 Y N 0.479 120.925 120.300 0.244 0.000 2.519 153 Y HA 0.680 5.229 4.550 -0.002 0.000 0.336 153 Y C -2.035 173.937 175.900 0.119 0.000 1.089 153 Y CA -1.084 57.096 58.100 0.134 0.000 1.025 153 Y CB 1.553 40.065 38.460 0.087 0.000 1.318 153 Y HN 0.348 nan 8.280 nan 0.000 0.452 154 V N 4.555 124.263 119.914 -0.344 0.000 2.588 154 V HA 0.971 5.090 4.120 -0.002 0.000 0.304 154 V C -0.825 175.003 176.094 -0.443 0.000 1.042 154 V CA -0.201 61.955 62.300 -0.240 0.000 0.877 154 V CB 1.290 33.033 31.823 -0.133 0.000 0.996 154 V HN 1.006 nan 8.190 nan 0.000 0.425 155 A N 2.734 125.446 122.820 -0.180 0.000 2.513 155 A HA 0.676 4.995 4.320 -0.002 0.000 0.296 155 A C -0.388 177.196 177.584 -0.000 0.000 1.052 155 A CA -0.445 51.530 52.037 -0.104 0.000 0.714 155 A CB 1.108 20.116 19.000 0.012 0.000 1.279 155 A HN 0.861 nan 8.150 nan 0.000 0.397 156 D N 1.428 121.824 120.400 -0.007 0.000 2.772 156 D HA -0.200 4.439 4.640 -0.002 0.000 0.233 156 D C 1.123 177.429 176.300 0.011 0.000 1.143 156 D CA 2.638 56.644 54.000 0.010 0.000 0.700 156 D CB -1.263 39.556 40.800 0.031 0.000 1.076 156 D HN 2.270 nan 8.370 nan 0.000 0.430 157 G N -0.329 108.469 108.800 -0.003 0.000 2.155 157 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.257 157 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.257 157 G C 0.199 175.107 174.900 0.013 0.000 0.983 157 G CA 0.973 46.073 45.100 0.000 0.000 0.676 157 G HN 0.490 nan 8.290 nan 0.000 0.528 158 K N -0.643 119.774 120.400 0.027 0.000 2.270 158 K HA 0.662 4.981 4.320 -0.002 0.000 0.255 158 K C -0.672 175.975 176.600 0.078 0.000 0.936 158 K CA -1.090 55.228 56.287 0.052 0.000 0.809 158 K CB 2.328 34.871 32.500 0.071 0.000 1.131 158 K HN 0.098 nan 8.250 nan 0.000 0.427 159 L N 1.726 123.000 121.223 0.086 0.000 2.264 159 L HA 0.348 4.687 4.340 -0.002 0.000 0.289 159 L C -0.802 176.196 176.870 0.213 0.000 1.044 159 L CA 0.431 55.355 54.840 0.141 0.000 0.807 159 L CB 1.363 43.481 42.059 0.099 0.000 1.192 159 L HN 0.513 nan 8.230 nan 0.000 0.425 160 S N 3.433 119.316 115.700 0.304 0.000 2.648 160 S HA 0.748 5.217 4.470 -0.002 0.000 0.305 160 S C -1.338 173.460 174.600 0.329 0.000 1.094 160 S CA -0.594 57.781 58.200 0.291 0.000 0.983 160 S CB 1.680 65.032 63.200 0.253 0.000 1.101 160 S HN 0.849 nan 8.310 nan 0.000 0.514 161 C N 1.892 121.339 119.300 0.245 0.000 2.782 161 C HA 0.681 5.140 4.460 -0.002 0.000 0.328 161 C C -1.431 173.614 174.990 0.091 0.000 1.145 161 C CA -0.342 58.734 59.018 0.098 0.000 1.358 161 C CB 1.050 28.840 27.740 0.084 0.000 1.841 161 C HN 0.978 nan 8.230 nan 0.000 0.477 162 Q N 3.768 123.553 119.800 -0.024 0.000 2.330 162 Q HA 0.724 5.063 4.340 -0.002 0.000 0.269 162 Q C -1.671 174.322 176.000 -0.011 0.000 1.022 162 Q CA -0.627 55.128 55.803 -0.079 0.000 0.796 162 Q CB 1.811 30.498 28.738 -0.085 0.000 1.271 162 Q HN 0.812 nan 8.270 nan 0.000 0.450 163 L N 4.172 125.334 121.223 -0.101 0.000 2.329 163 L HA 0.499 4.838 4.340 -0.002 0.000 0.279 163 L C -1.933 174.838 176.870 -0.166 0.000 1.014 163 L CA -0.503 54.287 54.840 -0.083 0.000 0.814 163 L CB 1.455 43.366 42.059 -0.246 0.000 1.257 163 L HN 0.719 nan 8.230 nan 0.000 0.424 164 Y N 3.614 123.860 120.300 -0.091 0.000 2.342 164 Y HA 0.533 5.081 4.550 -0.002 0.000 0.338 164 Y C -0.565 175.247 175.900 -0.146 0.000 0.965 164 Y CA -0.286 57.690 58.100 -0.206 0.000 1.159 164 Y CB 1.203 39.569 38.460 -0.155 0.000 1.157 164 Y HN 0.754 nan 8.280 nan 0.000 0.486 165 Q N 5.872 125.258 119.800 -0.690 0.000 2.368 165 Q HA 0.279 4.618 4.340 -0.002 0.000 0.263 165 Q C 0.790 176.568 176.000 -0.369 0.000 1.009 165 Q CA -0.594 55.039 55.803 -0.283 0.000 0.818 165 Q CB 0.862 29.497 28.738 -0.170 0.000 1.239 165 Q HN 0.885 nan 8.270 nan 0.000 0.464 166 R N 1.505 122.006 120.500 0.001 0.000 2.115 166 R HA 0.074 4.413 4.340 -0.002 0.000 0.230 166 R C 0.160 176.534 176.300 0.125 0.000 1.111 166 R CA 0.905 57.063 56.100 0.096 0.000 0.976 166 R CB 0.216 30.602 30.300 0.144 0.000 0.870 166 R HN 0.354 nan 8.270 nan 0.000 0.445 167 S N -0.795 115.011 115.700 0.177 0.000 2.548 167 S HA 0.484 4.952 4.470 -0.002 0.000 0.276 167 S C -1.758 172.990 174.600 0.246 0.000 1.129 167 S CA -0.745 57.610 58.200 0.259 0.000 0.931 167 S CB 2.025 65.416 63.200 0.318 0.000 1.068 167 S HN 0.366 nan 8.310 nan 0.000 0.480 168 C N 4.471 123.841 119.300 0.117 0.000 2.607 168 C HA 0.541 5.000 4.460 -0.002 0.000 0.350 168 C C -1.229 173.545 174.990 -0.361 0.000 1.101 168 C CA -0.640 58.408 59.018 0.049 0.000 1.282 168 C CB 0.895 28.813 27.740 0.298 0.000 1.825 168 C HN 0.966 nan 8.230 nan 0.000 0.460 169 D N 4.358 124.718 120.400 -0.067 0.000 2.352 169 D HA 0.146 4.785 4.640 -0.002 0.000 0.245 169 D C 1.177 177.543 176.300 0.110 0.000 1.224 169 D CA 0.155 54.196 54.000 0.068 0.000 0.879 169 D CB 1.467 42.527 40.800 0.432 0.000 1.057 169 D HN 0.492 nan 8.370 nan 0.000 0.491 170 V N 4.745 124.684 119.914 0.041 0.000 2.392 170 V HA -0.230 3.889 4.120 -0.002 0.000 0.249 170 V C 1.957 178.181 176.094 0.216 0.000 1.059 170 V CA 1.358 63.701 62.300 0.071 0.000 1.051 170 V CB -0.709 31.088 31.823 -0.044 0.000 0.658 170 V HN 0.540 nan 8.190 nan 0.000 0.455 171 F N -0.431 119.615 119.950 0.160 0.000 2.118 171 F HA 0.013 4.539 4.527 -0.002 0.000 0.293 171 F C 1.997 177.879 175.800 0.136 0.000 1.102 171 F CA 1.565 59.667 58.000 0.169 0.000 1.247 171 F CB 0.032 39.100 39.000 0.114 0.000 1.017 171 F HN -0.038 nan 8.300 nan 0.000 0.475 172 L N -1.041 120.396 121.223 0.356 0.000 2.084 172 L HA 0.074 4.413 4.340 -0.002 0.000 0.202 172 L C 2.594 179.545 176.870 0.136 0.000 1.074 172 L CA 1.257 56.230 54.840 0.223 0.000 0.757 172 L CB -1.194 41.027 42.059 0.270 0.000 0.918 172 L HN 0.268 nan 8.230 nan 0.000 0.444 173 G N -0.531 108.367 108.800 0.163 0.000 2.459 173 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.213 173 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.213 173 G C 1.490 176.470 174.900 0.133 0.000 1.155 173 G CA 0.047 45.225 45.100 0.131 0.000 0.811 173 G HN 0.104 nan 8.290 nan 0.000 0.534 174 L N 1.842 123.118 121.223 0.089 0.000 2.013 174 L HA 0.015 4.354 4.340 -0.002 0.000 0.212 174 L C -0.022 176.777 176.870 -0.118 0.000 1.073 174 L CA 2.028 56.862 54.840 -0.010 0.000 0.753 174 L CB -1.104 40.929 42.059 -0.043 0.000 0.890 174 L HN 0.079 nan 8.230 nan 0.000 0.432 175 P HA -0.212 nan 4.420 nan 0.000 0.215 175 P C 1.689 178.901 177.300 -0.146 0.000 1.153 175 P CA 1.445 64.337 63.100 -0.346 0.000 0.853 175 P CB -0.227 31.229 31.700 -0.407 0.000 0.788 176 F N 0.753 120.615 119.950 -0.147 0.000 2.075 176 F HA -0.175 4.351 4.527 -0.002 0.000 0.297 176 F C 1.819 177.586 175.800 -0.055 0.000 1.113 176 F CA 1.735 59.689 58.000 -0.076 0.000 1.218 176 F CB -1.155 37.840 39.000 -0.008 0.000 0.984 176 F HN -0.123 nan 8.300 nan 0.000 0.472 177 N N 0.310 119.228 118.700 0.365 0.000 2.104 177 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 177 N C 1.996 177.613 175.510 0.180 0.000 1.024 177 N CA 1.639 54.878 53.050 0.315 0.000 0.853 177 N CB -0.210 38.484 38.487 0.345 0.000 1.008 177 N HN 0.296 nan 8.380 nan 0.000 0.424 178 I N 1.131 121.708 120.570 0.012 0.000 2.179 178 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 178 I C 2.534 178.420 176.117 -0.385 0.000 1.088 178 I CA 0.888 62.104 61.300 -0.140 0.000 1.357 178 I CB -0.420 37.362 38.000 -0.363 0.000 1.051 178 I HN 0.168 nan 8.210 nan 0.000 0.409 179 A N -0.112 122.489 122.820 -0.366 0.000 1.902 179 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 179 A C 2.498 179.933 177.584 -0.248 0.000 1.181 179 A CA 2.275 54.090 52.037 -0.371 0.000 0.623 179 A CB -0.886 17.958 19.000 -0.260 0.000 0.818 179 A HN 0.416 nan 8.150 nan 0.000 0.443 180 S N -1.605 113.948 115.700 -0.245 0.000 2.353 180 S HA -0.215 4.254 4.470 -0.002 0.000 0.222 180 S C 1.918 176.312 174.600 -0.344 0.000 1.035 180 S CA 1.858 59.909 58.200 -0.248 0.000 1.025 180 S CB -0.553 62.573 63.200 -0.123 0.000 0.902 180 S HN 0.611 nan 8.310 nan 0.000 0.440 181 Y N 1.409 121.489 120.300 -0.368 0.000 2.314 181 Y HA 0.145 4.695 4.550 -0.001 0.000 0.293 181 Y C 2.649 178.197 175.900 -0.586 0.000 1.129 181 Y CA 0.746 58.528 58.100 -0.531 0.000 1.201 181 Y CB -0.582 37.409 38.460 -0.783 0.000 0.999 181 Y HN 0.389 nan 8.280 nan 0.000 0.541 182 A N -0.321 122.175 122.820 -0.541 0.000 1.933 182 A HA -0.178 4.141 4.320 -0.002 0.000 0.218 182 A C 2.119 179.768 177.584 0.109 0.000 1.175 182 A CA 1.528 53.368 52.037 -0.329 0.000 0.628 182 A CB -0.930 17.673 19.000 -0.662 0.000 0.814 182 A HN 0.426 nan 8.150 nan 0.000 0.444 183 L N -0.790 120.487 121.223 0.090 0.000 2.056 183 L HA -0.086 4.253 4.340 -0.002 0.000 0.207 183 L C 2.212 179.069 176.870 -0.022 0.000 1.078 183 L CA 1.907 56.776 54.840 0.047 0.000 0.749 183 L CB -0.616 41.310 42.059 -0.223 0.000 0.901 183 L HN 0.343 nan 8.230 nan 0.000 0.433 184 L N -1.201 119.964 121.223 -0.097 0.000 2.046 184 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 184 L C 2.373 179.270 176.870 0.045 0.000 1.077 184 L CA 1.780 56.583 54.840 -0.062 0.000 0.747 184 L CB -0.688 41.297 42.059 -0.122 0.000 0.896 184 L HN 0.120 nan 8.230 nan 0.000 0.432 185 V N -0.515 119.457 119.914 0.097 0.000 2.343 185 V HA -0.326 3.793 4.120 -0.002 0.000 0.247 185 V C 2.573 178.704 176.094 0.061 0.000 1.051 185 V CA 1.956 64.345 62.300 0.148 0.000 1.036 185 V CB -0.993 30.914 31.823 0.140 0.000 0.654 185 V HN 0.568 nan 8.190 nan 0.000 0.451 186 H N -0.701 118.411 119.070 0.070 0.000 2.353 186 H HA -0.113 4.442 4.556 -0.002 0.000 0.300 186 H C 2.379 177.730 175.328 0.038 0.000 1.090 186 H CA 2.086 58.179 56.048 0.075 0.000 1.327 186 H CB -0.065 29.759 29.762 0.103 0.000 1.383 186 H HN 0.391 nan 8.280 nan 0.000 0.508 187 M N -0.341 119.308 119.600 0.082 0.000 2.099 187 M HA -0.151 4.328 4.480 -0.002 0.000 0.262 187 M C 2.557 178.830 176.300 -0.045 0.000 1.067 187 M CA 1.471 56.709 55.300 -0.102 0.000 1.124 187 M CB -0.143 32.201 32.600 -0.428 0.000 1.353 187 M HN 0.157 nan 8.290 nan 0.000 0.410 188 M N -0.246 119.315 119.600 -0.065 0.000 2.175 188 M HA -0.098 4.381 4.480 -0.002 0.000 0.264 188 M C 2.486 178.743 176.300 -0.071 0.000 1.063 188 M CA 1.550 56.782 55.300 -0.113 0.000 1.119 188 M CB -0.668 31.790 32.600 -0.238 0.000 1.377 188 M HN 0.363 nan 8.290 nan 0.000 0.415 189 A N -0.045 122.759 122.820 -0.027 0.000 1.933 189 A HA -0.221 4.098 4.320 -0.002 0.000 0.218 189 A C 2.071 179.665 177.584 0.017 0.000 1.175 189 A CA 1.702 53.732 52.037 -0.011 0.000 0.628 189 A CB -0.789 18.202 19.000 -0.015 0.000 0.814 189 A HN 0.574 nan 8.150 nan 0.000 0.444 190 Q N -1.122 118.714 119.800 0.061 0.000 2.084 190 Q HA -0.207 4.132 4.340 -0.002 0.000 0.202 190 Q C 2.090 178.128 176.000 0.064 0.000 0.978 190 Q CA 1.412 57.267 55.803 0.087 0.000 0.844 190 Q CB -0.103 28.732 28.738 0.162 0.000 0.898 190 Q HN 0.604 nan 8.270 nan 0.000 0.426 191 Q N -0.740 119.099 119.800 0.065 0.000 2.224 191 Q HA -0.091 4.248 4.340 -0.002 0.000 0.203 191 Q C 1.716 177.709 176.000 -0.012 0.000 0.970 191 Q CA 0.913 56.734 55.803 0.030 0.000 0.865 191 Q CB 0.006 28.756 28.738 0.019 0.000 0.922 191 Q HN 0.444 nan 8.270 nan 0.000 0.445 192 C N 0.977 120.262 119.300 -0.025 0.000 2.754 192 C HA 0.106 4.565 4.460 -0.002 0.000 0.276 192 C C -0.017 174.960 174.990 -0.022 0.000 1.264 192 C CA -0.677 58.319 59.018 -0.037 0.000 1.700 192 C CB -0.619 27.083 27.740 -0.063 0.000 1.885 192 C HN 0.448 nan 8.230 nan 0.000 0.607 193 D N 1.037 121.432 120.400 -0.007 0.000 2.699 193 D HA -0.148 4.491 4.640 -0.002 0.000 0.239 193 D C -0.343 175.956 176.300 -0.002 0.000 1.136 193 D CA 0.901 54.901 54.000 -0.002 0.000 0.668 193 D CB -1.070 39.726 40.800 -0.006 0.000 1.060 193 D HN 0.473 nan 8.370 nan 0.000 0.429 194 L N -0.199 121.024 121.223 0.000 0.000 2.323 194 L HA 0.379 4.718 4.340 -0.002 0.000 0.265 194 L C 0.949 177.825 176.870 0.011 0.000 1.012 194 L CA -1.008 53.833 54.840 0.002 0.000 0.820 194 L CB 1.797 43.853 42.059 -0.005 0.000 1.334 194 L HN -0.227 nan 8.230 nan 0.000 0.427 195 E N 0.859 121.068 120.200 0.015 0.000 2.314 195 E HA 0.290 4.639 4.350 -0.002 0.000 0.262 195 E C -0.714 175.889 176.600 0.005 0.000 1.093 195 E CA -0.450 55.961 56.400 0.018 0.000 0.908 195 E CB 1.964 31.680 29.700 0.027 0.000 1.091 195 E HN 0.334 nan 8.360 nan 0.000 0.425 196 V N -0.927 118.972 119.914 -0.025 0.000 2.546 196 V HA 0.655 4.774 4.120 -0.002 0.000 0.284 196 V C 0.633 176.737 176.094 0.016 0.000 1.050 196 V CA -0.019 62.242 62.300 -0.065 0.000 0.981 196 V CB 0.994 32.654 31.823 -0.272 0.000 0.990 196 V HN 0.685 nan 8.190 nan 0.000 0.474 197 G N 3.147 111.985 108.800 0.063 0.000 3.434 197 G HA2 0.378 4.337 3.960 -0.002 0.000 0.192 197 G HA3 0.378 4.337 3.960 -0.002 0.000 0.192 197 G C -0.573 174.400 174.900 0.121 0.000 1.704 197 G CA -0.339 44.823 45.100 0.102 0.000 0.936 197 G HN 0.723 nan 8.290 nan 0.000 0.623 198 D N -0.321 120.165 120.400 0.143 0.000 2.198 198 D HA 0.442 5.081 4.640 -0.002 0.000 0.247 198 D C -1.449 174.994 176.300 0.238 0.000 1.010 198 D CA -0.263 53.831 54.000 0.157 0.000 0.880 198 D CB 2.462 43.308 40.800 0.076 0.000 1.209 198 D HN 0.062 nan 8.370 nan 0.000 0.451 199 F N 1.907 121.946 119.950 0.148 0.000 2.388 199 F HA 0.372 4.899 4.527 -0.001 0.000 0.358 199 F C -1.116 174.813 175.800 0.215 0.000 1.122 199 F CA -0.890 57.212 58.000 0.169 0.000 1.056 199 F CB 0.921 40.029 39.000 0.180 0.000 1.155 199 F HN -0.025 nan 8.300 nan 0.000 0.461 200 V N 7.046 126.671 119.914 -0.481 0.000 2.370 200 V HA 0.149 4.268 4.120 -0.002 0.000 0.283 200 V C -0.999 174.674 176.094 -0.702 0.000 1.023 200 V CA -0.728 61.298 62.300 -0.457 0.000 0.857 200 V CB 1.076 32.745 31.823 -0.258 0.000 0.985 200 V HN 0.842 nan 8.190 nan 0.000 0.443 201 W N 4.666 125.563 121.300 -0.671 0.000 2.349 201 W HA 0.627 5.286 4.660 -0.002 0.000 0.309 201 W C -0.131 176.234 176.519 -0.256 0.000 1.083 201 W CA -0.077 56.990 57.345 -0.463 0.000 1.224 201 W CB 1.509 30.871 29.460 -0.163 0.000 1.256 201 W HN 0.528 nan 8.180 nan 0.000 0.461 202 T N 5.062 119.062 114.554 -0.924 0.000 2.812 202 T HA 0.615 4.964 4.350 -0.002 0.000 0.282 202 T C -0.071 173.703 174.700 -1.543 0.000 0.990 202 T CA -0.482 61.083 62.100 -0.892 0.000 0.960 202 T CB 1.330 69.891 68.868 -0.512 0.000 0.948 202 T HN 0.579 nan 8.240 nan 0.000 0.438 203 G N 0.920 108.925 108.800 -1.326 0.000 2.453 203 G HA2 0.644 4.603 3.960 -0.002 0.000 0.323 203 G HA3 0.644 4.603 3.960 -0.002 0.000 0.323 203 G C 0.427 174.890 174.900 -0.728 0.000 1.198 203 G CA -0.536 43.881 45.100 -1.138 0.000 0.959 203 G HN 0.804 nan 8.290 nan 0.000 0.482 204 G N -0.548 107.919 108.800 -0.556 0.000 2.992 204 G HA2 0.199 4.158 3.960 -0.002 0.000 0.195 204 G HA3 0.199 4.158 3.960 -0.002 0.000 0.195 204 G C -0.176 174.768 174.900 0.072 0.000 2.032 204 G CA 0.023 44.950 45.100 -0.289 0.000 0.831 204 G HN 0.557 nan 8.290 nan 0.000 0.647 205 D N 1.551 122.143 120.400 0.320 0.000 2.359 205 D HA 0.277 4.916 4.640 -0.002 0.000 0.250 205 D C -0.521 175.960 176.300 0.300 0.000 1.264 205 D CA 0.206 54.437 54.000 0.385 0.000 0.911 205 D CB 0.138 41.146 40.800 0.346 0.000 1.056 205 D HN -0.023 nan 8.370 nan 0.000 0.499 206 T N 4.612 119.294 114.554 0.213 0.000 2.756 206 T HA 0.419 4.768 4.350 -0.002 0.000 0.290 206 T C -0.314 174.409 174.700 0.038 0.000 0.985 206 T CA -0.617 61.526 62.100 0.072 0.000 0.955 206 T CB 0.636 69.583 68.868 0.131 0.000 0.930 206 T HN 0.493 nan 8.240 nan 0.000 0.451 207 H N 0.870 119.959 119.070 0.031 0.000 2.949 207 H HA 0.815 5.370 4.556 -0.002 0.000 0.356 207 H C -1.443 173.844 175.328 -0.069 0.000 1.212 207 H CA -1.432 54.580 56.048 -0.060 0.000 1.136 207 H CB 1.065 30.731 29.762 -0.159 0.000 1.869 207 H HN 0.369 nan 8.280 nan 0.000 0.556 208 L N 1.785 123.029 121.223 0.034 0.000 2.385 208 L HA 0.364 4.703 4.340 -0.002 0.000 0.273 208 L C -1.061 175.776 176.870 -0.054 0.000 0.990 208 L CA -0.935 53.937 54.840 0.053 0.000 0.821 208 L CB 1.482 43.567 42.059 0.045 0.000 1.279 208 L HN 0.607 nan 8.230 nan 0.000 0.412 209 Y N 0.758 121.091 120.300 0.057 0.000 2.346 209 Y HA -0.056 4.493 4.550 -0.001 0.000 0.330 209 Y C 1.752 177.554 175.900 -0.163 0.000 1.178 209 Y CA 0.506 58.532 58.100 -0.124 0.000 1.331 209 Y CB 1.458 39.694 38.460 -0.373 0.000 1.253 209 Y HN 0.744 nan 8.280 nan 0.000 0.529 210 S N 0.672 116.380 115.700 0.015 0.000 2.419 210 S HA -0.241 4.228 4.470 -0.002 0.000 0.235 210 S C 1.203 175.779 174.600 -0.039 0.000 1.019 210 S CA 1.508 59.698 58.200 -0.017 0.000 0.982 210 S CB -0.405 62.792 63.200 -0.005 0.000 0.789 210 S HN 0.856 nan 8.310 nan 0.000 0.490 211 N N 0.634 119.281 118.700 -0.087 0.000 2.370 211 N HA -0.026 4.713 4.740 -0.002 0.000 0.198 211 N C 0.113 175.631 175.510 0.013 0.000 1.156 211 N CA 0.204 53.211 53.050 -0.070 0.000 0.839 211 N CB -0.546 37.893 38.487 -0.081 0.000 0.989 211 N HN 0.479 nan 8.380 nan 0.000 0.468 212 H N -0.313 118.699 119.070 -0.096 0.000 2.674 212 H HA 0.321 4.876 4.556 -0.002 0.000 0.274 212 H C 1.405 176.554 175.328 -0.298 0.000 1.121 212 H CA -0.458 55.428 56.048 -0.269 0.000 1.132 212 H CB 0.593 30.176 29.762 -0.298 0.000 1.606 212 H HN 0.053 nan 8.280 nan 0.000 0.558 213 M N 0.178 119.716 119.600 -0.104 0.000 2.086 213 M HA -0.107 4.372 4.480 -0.002 0.000 0.261 213 M C 1.230 177.345 176.300 -0.308 0.000 1.067 213 M CA 1.355 56.514 55.300 -0.235 0.000 1.116 213 M CB -0.522 31.979 32.600 -0.165 0.000 1.348 213 M HN 0.138 nan 8.290 nan 0.000 0.407 214 D N 0.064 120.388 120.400 -0.126 0.000 2.117 214 D HA -0.158 4.481 4.640 -0.002 0.000 0.197 214 D C 2.129 178.399 176.300 -0.049 0.000 0.987 214 D CA 1.099 55.084 54.000 -0.025 0.000 0.829 214 D CB -0.168 40.635 40.800 0.005 0.000 0.961 214 D HN 0.318 nan 8.370 nan 0.000 0.460 215 Q N -0.383 119.323 119.800 -0.156 0.000 2.124 215 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 215 Q C 2.169 178.160 176.000 -0.014 0.000 0.977 215 Q CA 1.463 57.154 55.803 -0.186 0.000 0.850 215 Q CB -0.441 27.900 28.738 -0.661 0.000 0.901 215 Q HN 0.214 nan 8.270 nan 0.000 0.429 216 T N -0.545 113.945 114.554 -0.107 0.000 2.737 216 T HA -0.142 4.207 4.350 -0.002 0.000 0.265 216 T C 1.326 176.071 174.700 0.075 0.000 1.038 216 T CA 1.509 63.648 62.100 0.065 0.000 1.144 216 T CB -0.378 68.450 68.868 -0.067 0.000 0.866 216 T HN 0.466 nan 8.240 nan 0.000 0.434 217 H N 0.141 119.237 119.070 0.043 0.000 2.387 217 H HA -0.023 4.532 4.556 -0.002 0.000 0.299 217 H C 2.232 177.578 175.328 0.029 0.000 1.099 217 H CA 0.989 57.052 56.048 0.026 0.000 1.315 217 H CB -0.110 29.659 29.762 0.012 0.000 1.380 217 H HN 0.096 nan 8.280 nan 0.000 0.513 218 L N 0.960 122.279 121.223 0.160 0.000 2.017 218 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 218 L C 2.383 179.299 176.870 0.077 0.000 1.073 218 L CA 1.716 56.616 54.840 0.100 0.000 0.745 218 L CB -0.600 41.513 42.059 0.089 0.000 0.894 218 L HN 0.229 nan 8.230 nan 0.000 0.432 219 Q N -0.798 119.075 119.800 0.122 0.000 2.124 219 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 219 Q C 2.201 178.220 176.000 0.031 0.000 0.977 219 Q CA 1.679 57.531 55.803 0.081 0.000 0.850 219 Q CB -0.185 28.651 28.738 0.163 0.000 0.901 219 Q HN 0.619 nan 8.270 nan 0.000 0.429 220 L N 0.480 121.739 121.223 0.060 0.000 2.362 220 L HA -0.100 4.238 4.340 -0.002 0.000 0.219 220 L C 2.276 179.154 176.870 0.013 0.000 1.134 220 L CA 1.044 55.905 54.840 0.035 0.000 0.807 220 L CB -0.232 41.866 42.059 0.064 0.000 0.927 220 L HN 0.292 nan 8.230 nan 0.000 0.447 221 S N -1.119 114.586 115.700 0.007 0.000 2.593 221 S HA 0.064 4.533 4.470 -0.002 0.000 0.217 221 S C 0.857 175.425 174.600 -0.053 0.000 0.966 221 S CA -0.357 57.836 58.200 -0.011 0.000 0.914 221 S CB 0.051 63.251 63.200 0.001 0.000 0.776 221 S HN 0.243 nan 8.310 nan 0.000 0.523 222 R N 1.760 122.191 120.500 -0.114 0.000 2.474 222 R HA 0.468 4.807 4.340 -0.002 0.000 0.295 222 R C -0.618 175.592 176.300 -0.150 0.000 0.980 222 R CA -0.458 55.485 56.100 -0.261 0.000 0.934 222 R CB 0.676 30.590 30.300 -0.643 0.000 1.101 222 R HN 0.202 nan 8.270 nan 0.000 0.469 223 E N 4.439 124.609 120.200 -0.049 0.000 2.259 223 E HA 0.150 4.499 4.350 -0.002 0.000 0.281 223 E C -2.082 174.607 176.600 0.149 0.000 1.037 223 E CA -1.991 54.448 56.400 0.066 0.000 0.854 223 E CB 0.779 30.536 29.700 0.096 0.000 1.051 223 E HN 0.370 nan 8.360 nan 0.000 0.409 224 P HA 0.114 nan 4.420 nan 0.000 0.271 224 P C -0.305 177.072 177.300 0.129 0.000 1.218 224 P CA 0.014 63.194 63.100 0.133 0.000 0.780 224 P CB 1.115 32.879 31.700 0.108 0.000 0.901 225 R N 1.963 122.534 120.500 0.119 0.000 2.782 225 R HA 0.506 4.845 4.340 -0.002 0.000 0.258 225 R C -1.911 174.432 176.300 0.071 0.000 1.055 225 R CA -2.114 54.028 56.100 0.070 0.000 1.065 225 R CB 0.255 30.562 30.300 0.011 0.000 1.172 225 R HN 0.437 nan 8.270 nan 0.000 0.510 226 P HA -0.062 nan 4.420 nan 0.000 0.264 226 P C -0.466 176.888 177.300 0.090 0.000 1.183 226 P CA 0.464 63.604 63.100 0.067 0.000 0.763 226 P CB 0.497 32.228 31.700 0.051 0.000 0.807 227 L N 5.127 126.411 121.223 0.101 0.000 2.461 227 L HA 0.210 4.549 4.340 -0.002 0.000 0.272 227 L C -1.118 175.831 176.870 0.130 0.000 1.197 227 L CA -1.672 53.241 54.840 0.122 0.000 0.836 227 L CB -0.131 41.991 42.059 0.105 0.000 1.105 227 L HN 0.353 nan 8.230 nan 0.000 0.477 228 P HA 0.141 nan 4.420 nan 0.000 0.289 228 P C -1.409 175.953 177.300 0.103 0.000 1.299 228 P CA -0.586 62.592 63.100 0.130 0.000 0.766 228 P CB 0.927 32.707 31.700 0.133 0.000 1.226 229 K N 0.260 120.686 120.400 0.043 0.000 2.345 229 K HA 0.424 4.743 4.320 -0.002 0.000 0.255 229 K C -1.024 175.514 176.600 -0.103 0.000 0.934 229 K CA -0.940 55.358 56.287 0.018 0.000 0.801 229 K CB 1.085 33.598 32.500 0.023 0.000 1.137 229 K HN 0.279 nan 8.250 nan 0.000 0.424 230 L N 5.472 126.581 121.223 -0.190 0.000 2.305 230 L HA 0.424 4.763 4.340 -0.002 0.000 0.281 230 L C -1.126 175.601 176.870 -0.239 0.000 1.085 230 L CA -0.149 54.446 54.840 -0.409 0.000 0.813 230 L CB 0.759 42.347 42.059 -0.785 0.000 1.157 230 L HN 0.545 nan 8.230 nan 0.000 0.436 231 I N 6.746 127.200 120.570 -0.193 0.000 2.436 231 I HA 0.349 4.518 4.170 -0.002 0.000 0.289 231 I C -0.347 175.706 176.117 -0.107 0.000 1.010 231 I CA -0.383 60.850 61.300 -0.113 0.000 1.098 231 I CB 1.663 39.609 38.000 -0.091 0.000 1.266 231 I HN 0.556 nan 8.210 nan 0.000 0.434 232 I N 6.339 126.860 120.570 -0.083 0.000 2.359 232 I HA 0.255 4.424 4.170 -0.002 0.000 0.284 232 I C 1.176 177.213 176.117 -0.132 0.000 1.018 232 I CA -0.505 60.715 61.300 -0.133 0.000 1.173 232 I CB 1.124 39.101 38.000 -0.038 0.000 1.326 232 I HN 0.511 nan 8.210 nan 0.000 0.462 233 K N 4.814 125.109 120.400 -0.175 0.000 2.442 233 K HA 0.017 4.336 4.320 -0.002 0.000 0.198 233 K C 0.763 177.283 176.600 -0.134 0.000 1.042 233 K CA 0.682 56.888 56.287 -0.135 0.000 0.958 233 K CB 0.165 32.585 32.500 -0.133 0.000 0.766 233 K HN 0.494 nan 8.250 nan 0.000 0.474 234 R N 0.769 121.165 120.500 -0.173 0.000 2.680 234 R HA 0.189 4.528 4.340 -0.002 0.000 0.269 234 R C -1.773 174.406 176.300 -0.202 0.000 1.026 234 R CA -0.733 55.263 56.100 -0.172 0.000 0.889 234 R CB 1.518 31.702 30.300 -0.194 0.000 1.241 234 R HN -0.192 nan 8.270 nan 0.000 0.463 235 K N 3.999 124.294 120.400 -0.176 0.000 2.414 235 K HA 0.385 4.704 4.320 -0.002 0.000 0.251 235 K C -2.357 174.095 176.600 -0.247 0.000 1.037 235 K CA -1.784 54.395 56.287 -0.180 0.000 0.980 235 K CB 1.238 33.684 32.500 -0.090 0.000 1.280 235 K HN 0.330 nan 8.250 nan 0.000 0.451 236 P HA 0.012 nan 4.420 nan 0.000 0.271 236 P C -0.093 177.076 177.300 -0.218 0.000 1.233 236 P CA -0.147 62.713 63.100 -0.400 0.000 0.789 236 P CB 0.651 31.907 31.700 -0.741 0.000 0.951 237 E N -0.472 119.648 120.200 -0.134 0.000 2.347 237 E HA -0.009 4.340 4.350 -0.002 0.000 0.196 237 E C 0.487 177.063 176.600 -0.039 0.000 1.008 237 E CA 0.623 56.983 56.400 -0.065 0.000 0.852 237 E CB 0.077 29.757 29.700 -0.033 0.000 0.783 237 E HN 0.512 nan 8.360 nan 0.000 0.505 238 S N -1.085 114.588 115.700 -0.045 0.000 2.611 238 S HA 0.162 4.631 4.470 -0.002 0.000 0.268 238 S C 0.236 174.840 174.600 0.006 0.000 1.156 238 S CA -0.847 57.342 58.200 -0.019 0.000 0.817 238 S CB 0.810 64.035 63.200 0.041 0.000 1.122 238 S HN -0.019 nan 8.310 nan 0.000 0.466 239 I N 0.424 120.917 120.570 -0.128 0.000 2.700 239 I HA 0.168 4.337 4.170 -0.002 0.000 0.261 239 I C 0.659 176.724 176.117 -0.087 0.000 1.219 239 I CA 1.201 62.430 61.300 -0.120 0.000 1.463 239 I CB -0.557 37.167 38.000 -0.461 0.000 1.092 239 I HN 0.636 nan 8.210 nan 0.000 0.452 240 F N -0.371 119.706 119.950 0.212 0.000 2.727 240 F HA 0.191 4.717 4.527 -0.002 0.000 0.302 240 F C 1.411 177.305 175.800 0.155 0.000 1.097 240 F CA -0.071 58.034 58.000 0.175 0.000 1.330 240 F CB -0.387 38.679 39.000 0.111 0.000 1.084 240 F HN 0.062 nan 8.300 nan 0.000 0.578 241 D N -1.181 119.369 120.400 0.250 0.000 2.424 241 D HA 0.022 4.661 4.640 -0.002 0.000 0.220 241 D C -0.064 176.254 176.300 0.030 0.000 1.150 241 D CA 0.112 54.179 54.000 0.111 0.000 0.831 241 D CB -0.069 40.737 40.800 0.010 0.000 0.981 241 D HN 0.125 nan 8.370 nan 0.000 0.500 242 Y N 1.151 121.502 120.300 0.086 0.000 2.379 242 Y HA 0.246 4.795 4.550 -0.002 0.000 0.337 242 Y C 1.245 177.211 175.900 0.110 0.000 1.238 242 Y CA 0.157 58.294 58.100 0.062 0.000 1.405 242 Y CB 0.811 39.361 38.460 0.150 0.000 1.310 242 Y HN -0.383 nan 8.280 nan 0.000 0.569 243 R N 1.411 122.023 120.500 0.185 0.000 2.807 243 R HA 0.224 4.563 4.340 -0.002 0.000 0.276 243 R C 0.348 176.805 176.300 0.261 0.000 0.979 243 R CA -0.843 55.386 56.100 0.216 0.000 0.928 243 R CB 1.051 31.421 30.300 0.117 0.000 1.191 243 R HN 0.693 nan 8.270 nan 0.000 0.471 244 F N 2.842 122.906 119.950 0.190 0.000 2.120 244 F HA -0.253 4.273 4.527 -0.002 0.000 0.300 244 F C 2.252 178.128 175.800 0.126 0.000 1.095 244 F CA 2.197 60.277 58.000 0.132 0.000 1.249 244 F CB 0.229 39.213 39.000 -0.027 0.000 0.995 244 F HN 0.620 nan 8.300 nan 0.000 0.480 245 E N -0.524 119.752 120.200 0.126 0.000 2.472 245 E HA -0.191 4.158 4.350 -0.002 0.000 0.200 245 E C 1.118 177.624 176.600 -0.158 0.000 1.046 245 E CA 1.172 57.567 56.400 -0.009 0.000 0.871 245 E CB -0.818 28.929 29.700 0.077 0.000 0.806 245 E HN 0.452 nan 8.360 nan 0.000 0.533 246 D N 0.290 120.524 120.400 -0.277 0.000 2.312 246 D HA 0.002 4.640 4.640 -0.002 0.000 0.211 246 D C -0.177 175.736 176.300 -0.646 0.000 0.964 246 D CA 0.545 54.250 54.000 -0.492 0.000 0.877 246 D CB -0.137 40.261 40.800 -0.670 0.000 0.924 246 D HN 0.172 nan 8.370 nan 0.000 0.515 247 F N 0.528 120.333 119.950 -0.242 0.000 2.422 247 F HA 0.409 4.935 4.527 -0.002 0.000 0.333 247 F C 0.591 176.196 175.800 -0.326 0.000 1.095 247 F CA -0.882 56.933 58.000 -0.308 0.000 1.038 247 F CB 1.615 40.371 39.000 -0.408 0.000 1.156 247 F HN -0.360 nan 8.300 nan 0.000 0.483 248 E N 2.798 122.932 120.200 -0.110 0.000 2.321 248 E HA 0.436 4.785 4.350 -0.002 0.000 0.278 248 E C -1.863 174.625 176.600 -0.186 0.000 0.902 248 E CA -0.639 55.675 56.400 -0.143 0.000 0.758 248 E CB 1.755 31.390 29.700 -0.108 0.000 1.213 248 E HN 0.420 nan 8.360 nan 0.000 0.426 249 I N 3.517 123.975 120.570 -0.186 0.000 2.339 249 I HA 0.277 4.446 4.170 -0.002 0.000 0.290 249 I C -0.026 176.040 176.117 -0.086 0.000 0.994 249 I CA -0.315 60.862 61.300 -0.204 0.000 1.191 249 I CB 1.279 39.121 38.000 -0.262 0.000 1.343 249 I HN 0.664 nan 8.210 nan 0.000 0.458 250 E N 4.290 124.452 120.200 -0.063 0.000 2.183 250 E HA 0.513 4.862 4.350 -0.002 0.000 0.271 250 E C 0.588 177.208 176.600 0.033 0.000 0.919 250 E CA -0.385 56.009 56.400 -0.010 0.000 0.781 250 E CB 1.412 31.100 29.700 -0.020 0.000 1.140 250 E HN 0.834 nan 8.360 nan 0.000 0.402 251 G N 3.537 112.367 108.800 0.051 0.000 2.198 251 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.257 251 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.257 251 G C -0.718 174.256 174.900 0.124 0.000 1.042 251 G CA 0.467 45.606 45.100 0.065 0.000 0.791 251 G HN 0.512 nan 8.290 nan 0.000 0.502 252 Y N 1.200 121.488 120.300 -0.020 0.000 2.425 252 Y HA 0.531 5.080 4.550 -0.002 0.000 0.347 252 Y C -0.014 175.870 175.900 -0.027 0.000 0.976 252 Y CA -1.591 56.497 58.100 -0.021 0.000 1.190 252 Y CB 1.252 39.696 38.460 -0.027 0.000 1.136 252 Y HN 0.159 nan 8.280 nan 0.000 0.517 253 D N 8.966 129.195 120.400 -0.286 0.000 2.502 253 D HA 0.312 4.951 4.640 -0.002 0.000 0.301 253 D C -2.969 173.071 176.300 -0.435 0.000 1.202 253 D CA -1.871 51.930 54.000 -0.332 0.000 0.878 253 D CB 0.803 41.504 40.800 -0.166 0.000 1.062 253 D HN 0.268 nan 8.370 nan 0.000 0.499 254 P HA 0.196 nan 4.420 nan 0.000 0.278 254 P C -0.084 177.040 177.300 -0.293 0.000 1.266 254 P CA -0.432 62.391 63.100 -0.462 0.000 0.807 254 P CB 1.268 32.590 31.700 -0.630 0.000 1.094 255 H N 0.061 119.051 119.070 -0.134 0.000 2.597 255 H HA 0.182 4.737 4.556 -0.002 0.000 0.370 255 H C -1.655 173.629 175.328 -0.073 0.000 1.281 255 H CA -0.920 55.083 56.048 -0.074 0.000 1.422 255 H CB -0.172 29.572 29.762 -0.031 0.000 1.524 255 H HN 0.383 nan 8.280 nan 0.000 0.607 256 P HA -0.010 nan 4.420 nan 0.000 0.269 256 P C 0.284 177.611 177.300 0.046 0.000 1.215 256 P CA -0.253 62.873 63.100 0.043 0.000 0.780 256 P CB 0.399 32.129 31.700 0.050 0.000 0.898 257 G N 1.631 110.448 108.800 0.028 0.000 2.554 257 G HA2 0.378 4.337 3.960 -0.002 0.000 0.238 257 G HA3 0.378 4.337 3.960 -0.002 0.000 0.238 257 G C -0.290 174.651 174.900 0.069 0.000 1.259 257 G CA -0.540 44.579 45.100 0.031 0.000 0.843 257 G HN 0.449 nan 8.290 nan 0.000 0.582 258 I N 0.818 121.447 120.570 0.098 0.000 2.418 258 I HA 0.277 4.446 4.170 -0.002 0.000 0.287 258 I C 0.207 176.433 176.117 0.180 0.000 1.008 258 I CA -0.726 60.669 61.300 0.159 0.000 1.104 258 I CB 2.095 40.265 38.000 0.285 0.000 1.264 258 I HN 0.382 nan 8.210 nan 0.000 0.438 259 K N 5.174 125.641 120.400 0.112 0.000 2.249 259 K HA 0.691 5.010 4.320 -0.002 0.000 0.280 259 K C -0.646 175.967 176.600 0.022 0.000 1.033 259 K CA -0.307 56.029 56.287 0.080 0.000 0.946 259 K CB 1.144 33.674 32.500 0.050 0.000 1.005 259 K HN 0.764 nan 8.250 nan 0.000 0.469 260 A N 6.462 129.277 122.820 -0.010 0.000 2.410 260 A HA 0.397 4.716 4.320 -0.002 0.000 0.289 260 A C -2.520 175.039 177.584 -0.042 0.000 1.200 260 A CA -1.435 50.461 52.037 -0.235 0.000 0.751 260 A CB 0.708 19.313 19.000 -0.659 0.000 1.161 260 A HN 0.627 nan 8.150 nan 0.000 0.459 261 P HA 0.482 nan 4.420 nan 0.000 0.276 261 P C -0.248 177.140 177.300 0.148 0.000 1.252 261 P CA -0.117 63.035 63.100 0.087 0.000 0.802 261 P CB 1.497 33.224 31.700 0.046 0.000 1.035 262 V N -2.558 117.380 119.914 0.039 0.000 2.914 262 V HA 0.865 4.984 4.120 -0.002 0.000 0.314 262 V C -0.156 175.898 176.094 -0.066 0.000 1.084 262 V CA -1.300 60.975 62.300 -0.041 0.000 0.963 262 V CB 1.177 32.965 31.823 -0.058 0.000 1.025 262 V HN 0.782 nan 8.190 nan 0.000 0.432 263 A N 3.808 126.565 122.820 -0.104 0.000 2.287 263 A HA 0.910 5.229 4.320 -0.002 0.000 0.273 263 A C 0.030 177.578 177.584 -0.060 0.000 1.091 263 A CA -0.321 51.674 52.037 -0.070 0.000 0.817 263 A CB 0.448 19.407 19.000 -0.068 0.000 1.069 263 A HN 1.588 nan 8.150 nan 0.000 0.492 264 I N 0.000 120.546 120.570 -0.040 0.000 2.984 264 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 264 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 264 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494