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 1ni3_1_A DATA FIRST_RESID 11 DATA SEQUENCE KVQWGRPGNN LKTGIVGXPN VGKSTFFRAI TKSVLGNPAN YPYATIDPEE DATA SEQUENCE AKVAVPDERF DWLCEAYKPK SRVPAFLTVF DIAGLTKGAS TGVGLGNAFL DATA SEQUENCE SHVRAVDAIY QVVRAFDDAE IIHVEGDVDP IRDLSIIVDE LLIKDAEFVE DATA SEQUENCE KHLEGLRKIT SRGANTLEXK AKKEEQAIIE KVYQYLTETK QPIRKGDWSN DATA SEQUENCE REVEIINSLY LLTAKPVIYL VNXSERDFLR QKNKYLPKIK KWIDENSPGD DATA SEQUENCE TLIPXSVAFE ERLTNFTEEE AIEECKKLNT KSXLPKIIVT GYNALNLINY DATA SEQUENCE FTCGEDEVRS WTIRKGTKAP QAAGVIHTDF EKAFVVGEIX HYQDLFDYKT DATA SEQUENCE ENACRAAGKY LTKGKEYVXE SGDIAHWK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.613 176.600 0.021 0.000 0.988 11 K CA 0.000 56.293 56.287 0.010 0.000 0.838 11 K CB 0.000 32.506 32.500 0.010 0.000 1.064 12 V N 1.975 121.907 119.914 0.030 0.000 3.000 12 V HA 0.341 4.462 4.120 0.001 0.000 0.300 12 V C -1.603 174.532 176.094 0.069 0.000 1.251 12 V CA -0.881 61.451 62.300 0.054 0.000 0.972 12 V CB 2.286 34.154 31.823 0.076 0.000 1.065 12 V HN 0.017 nan 8.190 nan 0.000 0.431 13 Q N 2.911 122.759 119.800 0.080 0.000 2.353 13 Q HA 0.470 4.810 4.340 0.001 0.000 0.268 13 Q C -1.478 174.613 176.000 0.151 0.000 1.045 13 Q CA -0.351 55.505 55.803 0.088 0.000 0.811 13 Q CB 3.097 31.850 28.738 0.025 0.000 1.305 13 Q HN 0.823 nan 8.270 nan 0.000 0.447 14 W N 2.147 123.412 121.300 -0.058 0.000 2.883 14 W HA 0.580 5.241 4.660 0.001 0.000 0.335 14 W C -0.273 176.192 176.519 -0.090 0.000 1.083 14 W CA 0.315 57.615 57.345 -0.074 0.000 1.233 14 W CB 1.674 31.102 29.460 -0.055 0.000 1.412 14 W HN 0.724 nan 8.180 nan 0.000 0.490 15 G N 3.576 112.081 108.800 -0.492 0.000 2.483 15 G HA2 -0.138 3.822 3.960 0.001 0.000 0.521 15 G HA3 -0.138 3.822 3.960 0.001 0.000 0.521 15 G C -1.140 173.605 174.900 -0.258 0.000 1.278 15 G CA -0.780 44.139 45.100 -0.300 0.000 0.965 15 G HN 0.854 nan 8.290 nan 0.000 0.504 16 R N 0.704 121.109 120.500 -0.158 0.000 2.543 16 R HA 0.534 4.874 4.340 0.001 0.000 0.277 16 R C -1.995 174.266 176.300 -0.066 0.000 1.074 16 R CA -0.609 55.431 56.100 -0.100 0.000 1.076 16 R CB 0.177 30.471 30.300 -0.010 0.000 0.993 16 R HN 0.401 nan 8.270 nan 0.000 0.459 17 P HA 0.278 nan 4.420 nan 0.000 0.271 17 P C -0.610 176.677 177.300 -0.022 0.000 1.218 17 P CA 0.260 63.335 63.100 -0.041 0.000 0.780 17 P CB 1.294 32.973 31.700 -0.036 0.000 0.901 18 G N 1.931 110.717 108.800 -0.024 0.000 2.373 18 G HA2 -0.152 3.809 3.960 0.001 0.000 0.634 18 G HA3 -0.152 3.809 3.960 0.001 0.000 0.634 18 G C 0.058 174.948 174.900 -0.017 0.000 1.267 18 G CA -0.421 44.670 45.100 -0.015 0.000 1.008 18 G HN 0.420 nan 8.290 nan 0.000 0.497 19 N N 0.340 119.037 118.700 -0.005 0.000 2.564 19 N HA -0.006 4.735 4.740 0.001 0.000 0.202 19 N C 0.889 176.396 175.510 -0.006 0.000 1.052 19 N CA 0.616 53.662 53.050 -0.008 0.000 0.872 19 N CB 0.015 38.515 38.487 0.022 0.000 1.303 19 N HN 0.750 nan 8.380 nan 0.000 0.440 20 N N 3.011 121.720 118.700 0.016 0.000 2.971 20 N HA 0.044 4.785 4.740 0.001 0.000 0.294 20 N C -0.383 175.142 175.510 0.026 0.000 1.210 20 N CA 0.209 53.275 53.050 0.027 0.000 1.157 20 N CB 0.022 38.533 38.487 0.039 0.000 1.450 20 N HN 0.221 nan 8.380 nan 0.000 0.527 21 L N 1.039 122.266 121.223 0.005 0.000 2.357 21 L HA 0.390 4.731 4.340 0.001 0.000 0.273 21 L C 0.686 177.577 176.870 0.036 0.000 1.080 21 L CA -0.769 54.076 54.840 0.009 0.000 0.803 21 L CB 1.024 43.066 42.059 -0.029 0.000 1.174 21 L HN 0.378 nan 8.230 nan 0.000 0.443 22 K N 0.088 120.530 120.400 0.071 0.000 2.400 22 K HA 0.767 5.087 4.320 0.001 0.000 0.246 22 K C -0.921 175.746 176.600 0.112 0.000 0.995 22 K CA -0.772 55.587 56.287 0.118 0.000 0.840 22 K CB 2.114 34.758 32.500 0.240 0.000 1.293 22 K HN 0.571 nan 8.250 nan 0.000 0.445 23 T N -2.165 112.473 114.554 0.140 0.000 2.887 23 T HA 0.686 5.037 4.350 0.001 0.000 0.288 23 T C -0.040 174.807 174.700 0.243 0.000 1.021 23 T CA -0.806 61.362 62.100 0.113 0.000 1.000 23 T CB 1.628 70.518 68.868 0.037 0.000 1.034 23 T HN 0.757 nan 8.240 nan 0.000 0.467 24 G N 1.489 110.418 108.800 0.214 0.000 2.482 24 G HA2 0.645 4.605 3.960 0.001 0.000 0.317 24 G HA3 0.645 4.605 3.960 0.001 0.000 0.317 24 G C -0.711 174.361 174.900 0.286 0.000 1.241 24 G CA -1.143 44.111 45.100 0.255 0.000 0.967 24 G HN 0.935 nan 8.290 nan 0.000 0.482 25 I N 1.775 122.529 120.570 0.305 0.000 2.337 25 I HA 0.201 4.372 4.170 0.001 0.000 0.291 25 I C -0.167 176.139 176.117 0.315 0.000 1.046 25 I CA -0.451 61.057 61.300 0.348 0.000 1.324 25 I CB 1.269 39.491 38.000 0.370 0.000 1.409 25 I HN -0.075 nan 8.210 nan 0.000 0.494 26 V N 5.864 125.961 119.914 0.306 0.000 2.547 26 V HA 0.903 5.023 4.120 0.001 0.000 0.299 26 V C 0.480 176.715 176.094 0.233 0.000 1.040 26 V CA -0.119 62.398 62.300 0.362 0.000 0.913 26 V CB 1.666 33.654 31.823 0.275 0.000 0.992 26 V HN 0.998 nan 8.190 nan 0.000 0.449 30 N N 1.027 119.717 118.700 -0.017 0.000 2.753 30 N HA -0.099 4.642 4.740 0.001 0.000 0.252 30 N C 0.403 175.956 175.510 0.072 0.000 1.071 30 N CA 1.139 54.207 53.050 0.030 0.000 0.690 30 N CB -1.068 37.423 38.487 0.006 0.000 0.906 30 N HN 0.404 nan 8.380 nan 0.000 0.552 31 V N -4.396 115.583 119.914 0.108 0.000 3.502 31 V HA 0.606 4.727 4.120 0.001 0.000 0.288 31 V C 1.379 177.632 176.094 0.264 0.000 1.461 31 V CA 1.251 63.662 62.300 0.185 0.000 1.029 31 V CB 0.929 32.784 31.823 0.054 0.000 0.843 31 V HN 0.661 nan 8.190 nan 0.000 0.438 32 G N 0.896 109.801 108.800 0.174 0.000 2.175 32 G HA2 -0.212 3.748 3.960 0.001 0.000 0.182 32 G HA3 -0.212 3.748 3.960 0.001 0.000 0.182 32 G C 0.685 175.684 174.900 0.164 0.000 1.003 32 G CA 0.320 45.490 45.100 0.117 0.000 0.666 32 G HN 0.417 nan 8.290 nan 0.000 0.506 33 K N 0.642 121.141 120.400 0.164 0.000 2.020 33 K HA -0.100 4.220 4.320 0.001 0.000 0.212 33 K C 2.582 179.328 176.600 0.244 0.000 1.050 33 K CA 1.902 58.322 56.287 0.221 0.000 0.929 33 K CB -0.282 32.321 32.500 0.172 0.000 0.714 33 K HN 0.334 nan 8.250 nan 0.000 0.443 34 S N 0.407 116.206 115.700 0.164 0.000 2.371 34 S HA -0.093 4.378 4.470 0.001 0.000 0.224 34 S C 2.097 176.798 174.600 0.168 0.000 1.029 34 S CA 1.780 60.069 58.200 0.149 0.000 0.978 34 S CB -0.328 62.924 63.200 0.087 0.000 0.833 34 S HN 0.489 nan 8.310 nan 0.000 0.466 35 T N 0.573 115.208 114.554 0.135 0.000 2.867 35 T HA -0.010 4.341 4.350 0.001 0.000 0.268 35 T C 1.506 176.282 174.700 0.127 0.000 1.057 35 T CA 0.727 62.884 62.100 0.096 0.000 1.136 35 T CB -0.488 68.411 68.868 0.051 0.000 0.874 35 T HN 0.327 nan 8.240 nan 0.000 0.466 36 F N 1.486 121.452 119.950 0.027 0.000 2.146 36 F HA 0.123 4.651 4.527 0.001 0.000 0.298 36 F C 1.820 177.627 175.800 0.010 0.000 1.096 36 F CA -0.189 57.809 58.000 -0.003 0.000 1.275 36 F CB -0.768 38.236 39.000 0.006 0.000 1.008 36 F HN 0.144 nan 8.300 nan 0.000 0.480 37 F N 1.273 121.116 119.950 -0.178 0.000 2.075 37 F HA -0.137 4.390 4.527 0.001 0.000 0.297 37 F C 2.822 178.484 175.800 -0.230 0.000 1.113 37 F CA 2.221 60.059 58.000 -0.270 0.000 1.218 37 F CB -0.710 38.235 39.000 -0.093 0.000 0.984 37 F HN -0.111 nan 8.300 nan 0.000 0.472 38 R N 0.292 120.791 120.500 -0.002 0.000 2.139 38 R HA -0.201 4.140 4.340 0.001 0.000 0.243 38 R C 2.240 178.411 176.300 -0.215 0.000 1.145 38 R CA 1.235 57.282 56.100 -0.088 0.000 0.976 38 R CB -0.599 29.712 30.300 0.017 0.000 0.866 38 R HN 0.438 nan 8.270 nan 0.000 0.449 39 A N 1.129 123.816 122.820 -0.221 0.000 1.858 39 A HA -0.147 4.174 4.320 0.001 0.000 0.216 39 A C 2.127 179.516 177.584 -0.326 0.000 1.190 39 A CA 1.395 53.295 52.037 -0.229 0.000 0.617 39 A CB -0.501 18.399 19.000 -0.166 0.000 0.827 39 A HN 0.317 nan 8.150 nan 0.000 0.443 40 I N 0.388 120.652 120.570 -0.510 0.000 2.091 40 I HA -0.301 3.870 4.170 0.001 0.000 0.239 40 I C 2.901 178.757 176.117 -0.435 0.000 1.061 40 I CA 2.101 63.084 61.300 -0.527 0.000 1.317 40 I CB -0.915 36.643 38.000 -0.737 0.000 1.031 40 I HN 0.560 nan 8.210 nan 0.000 0.401 41 T N -1.345 112.876 114.554 -0.555 0.000 2.822 41 T HA -0.243 4.108 4.350 0.001 0.000 0.270 41 T C 1.769 176.319 174.700 -0.251 0.000 1.064 41 T CA 1.509 63.354 62.100 -0.424 0.000 1.131 41 T CB -0.226 68.362 68.868 -0.466 0.000 0.858 41 T HN 0.104 nan 8.240 nan 0.000 0.483 42 K N 1.714 121.976 120.400 -0.230 0.000 2.314 42 K HA 0.223 4.544 4.320 0.001 0.000 0.198 42 K C 1.411 177.930 176.600 -0.136 0.000 1.045 42 K CA 0.287 56.479 56.287 -0.159 0.000 0.988 42 K CB 0.064 32.477 32.500 -0.146 0.000 0.783 42 K HN 0.655 nan 8.250 nan 0.000 0.484 43 S N -0.721 114.888 115.700 -0.152 0.000 2.633 43 S HA 0.007 4.478 4.470 0.001 0.000 0.257 43 S C 1.586 176.137 174.600 -0.083 0.000 1.265 43 S CA -0.100 58.031 58.200 -0.115 0.000 0.980 43 S CB 0.725 63.851 63.200 -0.123 0.000 1.017 43 S HN 0.025 nan 8.310 nan 0.000 0.577 44 V N -1.282 118.599 119.914 -0.055 0.000 2.667 44 V HA 0.011 4.132 4.120 0.001 0.000 0.252 44 V C 2.002 178.079 176.094 -0.030 0.000 1.065 44 V CA 1.195 63.477 62.300 -0.030 0.000 1.083 44 V CB -1.364 30.452 31.823 -0.012 0.000 0.692 44 V HN 0.761 nan 8.190 nan 0.000 0.468 45 L N 1.025 122.218 121.223 -0.051 0.000 2.179 45 L HA 0.233 4.574 4.340 0.001 0.000 0.208 45 L C 2.459 179.302 176.870 -0.044 0.000 1.096 45 L CA 1.401 56.210 54.840 -0.052 0.000 0.779 45 L CB -0.658 41.358 42.059 -0.072 0.000 0.922 45 L HN 0.512 nan 8.230 nan 0.000 0.443 46 G N -1.636 107.107 108.800 -0.096 0.000 3.044 46 G HA2 -0.053 3.907 3.960 0.001 0.000 0.223 46 G HA3 -0.053 3.907 3.960 0.001 0.000 0.223 46 G C 0.512 175.338 174.900 -0.123 0.000 1.123 46 G CA -0.333 44.689 45.100 -0.131 0.000 0.765 46 G HN 0.113 nan 8.290 nan 0.000 0.546 47 N N 1.410 120.057 118.700 -0.089 0.000 2.412 47 N HA 0.059 4.800 4.740 0.001 0.000 0.254 47 N C -2.096 173.385 175.510 -0.048 0.000 1.232 47 N CA -0.925 52.080 53.050 -0.075 0.000 0.880 47 N CB 1.524 39.981 38.487 -0.050 0.000 1.076 47 N HN -0.142 nan 8.380 nan 0.000 0.458 48 P HA 0.060 nan 4.420 nan 0.000 0.285 48 P C 0.306 177.613 177.300 0.011 0.000 1.521 48 P CA 0.047 63.128 63.100 -0.033 0.000 0.792 48 P CB -0.230 31.451 31.700 -0.032 0.000 1.613 49 A N 0.438 123.268 122.820 0.017 0.000 1.865 49 A HA -0.239 4.081 4.320 0.001 0.000 0.217 49 A C 1.407 179.045 177.584 0.090 0.000 1.191 49 A CA 0.885 52.949 52.037 0.044 0.000 0.623 49 A CB -1.353 17.674 19.000 0.045 0.000 0.826 49 A HN 0.353 nan 8.150 nan 0.000 0.444 50 N N -0.418 118.330 118.700 0.080 0.000 2.394 50 N HA -0.104 4.637 4.740 0.001 0.000 0.282 50 N C -0.964 174.597 175.510 0.084 0.000 1.351 50 N CA -0.005 53.084 53.050 0.065 0.000 0.936 50 N CB -0.099 38.342 38.487 -0.078 0.000 1.274 50 N HN 0.410 nan 8.380 nan 0.000 0.489 51 Y N 7.241 127.537 120.300 -0.008 0.000 2.921 51 Y HA 0.380 4.931 4.550 0.001 0.000 0.346 51 Y C -1.816 174.106 175.900 0.036 0.000 1.182 51 Y CA -2.449 55.658 58.100 0.013 0.000 1.319 51 Y CB 0.738 39.221 38.460 0.037 0.000 1.403 51 Y HN 0.555 nan 8.280 nan 0.000 0.554 52 P HA 0.034 nan 4.420 nan 0.000 0.256 52 P C -0.385 176.735 177.300 -0.300 0.000 1.384 52 P CA -0.054 62.901 63.100 -0.241 0.000 0.879 52 P CB -0.259 31.343 31.700 -0.164 0.000 1.403 53 Y N 0.055 119.859 120.300 -0.826 0.000 4.753 53 Y HA -0.390 4.161 4.550 0.002 0.000 0.232 53 Y C 1.527 177.281 175.900 -0.243 0.000 1.029 53 Y CA 0.237 57.938 58.100 -0.665 0.000 1.996 53 Y CB -2.194 35.950 38.460 -0.527 0.000 1.602 53 Y HN 0.185 nan 8.280 nan 0.000 0.621 54 A N -0.274 122.389 122.820 -0.261 0.000 1.978 54 A HA -0.025 4.296 4.320 0.001 0.000 0.220 54 A C 1.504 178.938 177.584 -0.249 0.000 1.170 54 A CA 1.696 53.594 52.037 -0.230 0.000 0.636 54 A CB -0.746 18.137 19.000 -0.194 0.000 0.810 54 A HN 1.101 nan 8.150 nan 0.000 0.448 55 T N 0.401 114.824 114.554 -0.218 0.000 3.177 55 T HA -0.162 4.189 4.350 0.001 0.000 0.439 55 T C 0.078 174.705 174.700 -0.122 0.000 0.771 55 T CA 0.637 62.639 62.100 -0.163 0.000 2.254 55 T CB -1.950 66.764 68.868 -0.256 0.000 1.667 55 T HN 0.432 nan 8.240 nan 0.000 0.619 56 I N 0.947 121.456 120.570 -0.101 0.000 3.205 56 I HA 0.103 4.274 4.170 0.001 0.000 0.287 56 I C 1.091 177.186 176.117 -0.037 0.000 1.266 56 I CA 0.061 61.312 61.300 -0.082 0.000 1.378 56 I CB 0.302 38.243 38.000 -0.098 0.000 1.347 56 I HN 0.300 nan 8.210 nan 0.000 0.603 57 D N 4.823 125.222 120.400 -0.001 0.000 2.341 57 D HA 0.165 4.806 4.640 0.001 0.000 0.245 57 D C -1.563 174.772 176.300 0.058 0.000 1.106 57 D CA -1.002 53.021 54.000 0.037 0.000 0.905 57 D CB 0.496 41.352 40.800 0.093 0.000 1.202 57 D HN 0.293 nan 8.370 nan 0.000 0.426 58 P HA -0.183 nan 4.420 nan 0.000 0.216 58 P C 0.341 177.702 177.300 0.102 0.000 1.154 58 P CA 1.302 64.443 63.100 0.068 0.000 0.865 58 P CB 0.238 31.956 31.700 0.030 0.000 0.789 59 E N -1.202 119.024 120.200 0.043 0.000 2.489 59 E HA 0.042 4.393 4.350 0.001 0.000 0.193 59 E C 0.427 177.078 176.600 0.085 0.000 1.057 59 E CA 0.184 56.535 56.400 -0.082 0.000 0.866 59 E CB -0.310 29.337 29.700 -0.089 0.000 0.916 59 E HN 0.411 nan 8.360 nan 0.000 0.500 60 E N 0.488 120.784 120.200 0.160 0.000 2.183 60 E HA 0.617 4.968 4.350 0.001 0.000 0.271 60 E C -1.295 175.313 176.600 0.014 0.000 0.919 60 E CA -0.882 55.441 56.400 -0.127 0.000 0.781 60 E CB 1.145 30.687 29.700 -0.263 0.000 1.140 60 E HN 0.054 nan 8.360 nan 0.000 0.402 61 A N 4.512 127.283 122.820 -0.081 0.000 2.356 61 A HA 0.463 4.783 4.320 0.001 0.000 0.310 61 A C -1.012 176.458 177.584 -0.189 0.000 1.075 61 A CA -0.898 51.036 52.037 -0.172 0.000 0.746 61 A CB 1.201 19.962 19.000 -0.399 0.000 1.221 61 A HN 0.463 nan 8.150 nan 0.000 0.443 62 K N 2.723 123.021 120.400 -0.171 0.000 2.296 62 K HA 0.353 4.674 4.320 0.001 0.000 0.257 62 K C -0.605 176.026 176.600 0.053 0.000 1.088 62 K CA -0.185 56.029 56.287 -0.122 0.000 0.980 62 K CB 0.909 33.205 32.500 -0.341 0.000 1.430 62 K HN 0.451 nan 8.250 nan 0.000 0.441 63 V N 1.939 121.905 119.914 0.087 0.000 2.498 63 V HA 0.253 4.374 4.120 0.001 0.000 0.279 63 V C 0.730 176.909 176.094 0.141 0.000 1.048 63 V CA -1.108 61.237 62.300 0.075 0.000 0.967 63 V CB 1.162 32.963 31.823 -0.037 0.000 0.988 63 V HN 0.668 nan 8.190 nan 0.000 0.473 64 A N 4.929 127.759 122.820 0.015 0.000 2.454 64 A HA 0.477 4.798 4.320 0.001 0.000 0.260 64 A C -0.005 177.368 177.584 -0.350 0.000 1.106 64 A CA -0.248 51.546 52.037 -0.405 0.000 0.780 64 A CB 0.085 18.867 19.000 -0.362 0.000 1.044 64 A HN 0.763 nan 8.150 nan 0.000 0.498 65 V N 6.149 125.765 119.914 -0.497 0.000 2.470 65 V HA 0.224 4.345 4.120 0.001 0.000 0.276 65 V C -1.699 174.173 176.094 -0.370 0.000 1.040 65 V CA -1.043 61.001 62.300 -0.427 0.000 1.008 65 V CB 0.563 31.971 31.823 -0.692 0.000 0.990 65 V HN 0.861 nan 8.190 nan 0.000 0.477 66 P HA 0.347 nan 4.420 nan 0.000 0.276 66 P C -0.951 176.279 177.300 -0.117 0.000 1.230 66 P CA -0.035 62.985 63.100 -0.133 0.000 0.776 66 P CB 1.143 32.802 31.700 -0.069 0.000 0.888 67 D N 1.196 121.574 120.400 -0.036 0.000 2.333 67 D HA 0.058 4.699 4.640 0.001 0.000 0.225 67 D C 0.690 177.031 176.300 0.069 0.000 1.345 67 D CA -0.317 53.685 54.000 0.005 0.000 0.971 67 D CB 0.647 41.451 40.800 0.006 0.000 1.451 67 D HN 0.156 nan 8.370 nan 0.000 0.561 68 E N 1.414 121.627 120.200 0.021 0.000 2.187 68 E HA -0.261 4.090 4.350 0.001 0.000 0.199 68 E C 1.542 178.152 176.600 0.015 0.000 1.004 68 E CA 1.327 57.743 56.400 0.026 0.000 0.813 68 E CB 0.245 29.945 29.700 -0.000 0.000 0.736 68 E HN 0.459 nan 8.360 nan 0.000 0.468 69 R N -0.347 120.090 120.500 -0.104 0.000 2.080 69 R HA -0.171 4.169 4.340 0.001 0.000 0.236 69 R C 2.288 178.487 176.300 -0.167 0.000 1.137 69 R CA 1.551 57.454 56.100 -0.328 0.000 0.943 69 R CB -0.571 29.361 30.300 -0.613 0.000 0.846 69 R HN 0.193 nan 8.270 nan 0.000 0.431 70 F N 2.651 122.467 119.950 -0.224 0.000 2.120 70 F HA -0.256 4.271 4.527 0.001 0.000 0.300 70 F C 1.526 177.257 175.800 -0.114 0.000 1.095 70 F CA 1.770 59.621 58.000 -0.248 0.000 1.249 70 F CB -0.320 38.670 39.000 -0.017 0.000 0.995 70 F HN -0.034 nan 8.300 nan 0.000 0.480 71 D N -0.369 119.996 120.400 -0.059 0.000 2.103 71 D HA -0.291 4.349 4.640 0.001 0.000 0.190 71 D C 1.845 178.094 176.300 -0.084 0.000 0.997 71 D CA 1.909 55.857 54.000 -0.087 0.000 0.833 71 D CB -1.181 39.646 40.800 0.045 0.000 0.961 71 D HN 0.556 nan 8.370 nan 0.000 0.447 72 W N 1.422 122.669 121.300 -0.088 0.000 2.333 72 W HA -0.164 4.497 4.660 0.002 0.000 0.316 72 W C 2.214 178.733 176.519 -0.000 0.000 1.215 72 W CA 1.421 58.777 57.345 0.019 0.000 1.278 72 W CB -0.590 28.967 29.460 0.162 0.000 1.154 72 W HN -0.061 nan 8.180 nan 0.000 0.486 73 L N -0.232 121.075 121.223 0.140 0.000 2.043 73 L HA -0.353 3.987 4.340 0.001 0.000 0.212 73 L C 2.599 179.302 176.870 -0.278 0.000 1.075 73 L CA 1.797 56.595 54.840 -0.069 0.000 0.752 73 L CB -1.264 40.698 42.059 -0.162 0.000 0.891 73 L HN 0.145 nan 8.230 nan 0.000 0.432 74 C N -0.345 118.696 119.300 -0.432 0.000 2.432 74 C HA -0.130 4.330 4.460 0.001 0.000 0.277 74 C C 2.745 177.573 174.990 -0.270 0.000 1.249 74 C CA 0.574 59.350 59.018 -0.404 0.000 1.725 74 C CB -0.694 26.715 27.740 -0.551 0.000 2.028 74 C HN 0.501 nan 8.230 nan 0.000 0.477 75 E N 0.812 120.830 120.200 -0.304 0.000 2.153 75 E HA -0.105 4.246 4.350 0.001 0.000 0.194 75 E C 2.279 178.668 176.600 -0.352 0.000 0.988 75 E CA 1.464 57.696 56.400 -0.280 0.000 0.811 75 E CB -0.613 28.935 29.700 -0.252 0.000 0.746 75 E HN 0.681 nan 8.360 nan 0.000 0.466 76 A N -0.153 122.331 122.820 -0.560 0.000 1.897 76 A HA -0.133 4.188 4.320 0.001 0.000 0.215 76 A C 1.715 179.078 177.584 -0.369 0.000 1.181 76 A CA 1.090 52.750 52.037 -0.628 0.000 0.620 76 A CB -0.478 17.808 19.000 -1.190 0.000 0.821 76 A HN 0.224 nan 8.150 nan 0.000 0.443 77 Y N -1.234 118.885 120.300 -0.301 0.000 2.509 77 Y HA 0.204 4.755 4.550 0.001 0.000 0.270 77 Y C 0.338 176.156 175.900 -0.136 0.000 1.103 77 Y CA 0.248 58.247 58.100 -0.169 0.000 1.278 77 Y CB 0.131 38.523 38.460 -0.114 0.000 1.087 77 Y HN 0.210 nan 8.280 nan 0.000 0.542 78 K N 1.197 121.589 120.400 -0.014 0.000 4.040 78 K HA -0.173 4.147 4.320 0.001 0.000 0.279 78 K C -2.857 173.746 176.600 0.005 0.000 0.890 78 K CA 0.101 56.364 56.287 -0.040 0.000 0.782 78 K CB -1.243 31.221 32.500 -0.059 0.000 1.613 78 K HN 0.271 nan 8.250 nan 0.000 0.440 79 P HA 0.085 nan 4.420 nan 0.000 0.279 79 P C 0.117 177.434 177.300 0.028 0.000 1.252 79 P CA -0.494 62.628 63.100 0.037 0.000 0.811 79 P CB 0.988 32.708 31.700 0.035 0.000 1.035 80 K N -0.060 120.366 120.400 0.043 0.000 2.147 80 K HA -0.012 4.309 4.320 0.001 0.000 0.205 80 K C 1.190 177.820 176.600 0.049 0.000 1.049 80 K CA 1.232 57.544 56.287 0.042 0.000 0.936 80 K CB -0.102 32.428 32.500 0.049 0.000 0.722 80 K HN 0.403 nan 8.250 nan 0.000 0.446 81 S N 0.309 116.045 115.700 0.060 0.000 2.521 81 S HA 0.433 4.904 4.470 0.001 0.000 0.295 81 S C -1.294 173.357 174.600 0.086 0.000 1.098 81 S CA -0.991 57.254 58.200 0.075 0.000 0.999 81 S CB 1.070 64.321 63.200 0.085 0.000 1.034 81 S HN 0.096 nan 8.310 nan 0.000 0.483 82 R N 2.875 123.445 120.500 0.117 0.000 2.483 82 R HA 0.565 4.906 4.340 0.001 0.000 0.303 82 R C -1.603 174.863 176.300 0.277 0.000 0.987 82 R CA -0.771 55.453 56.100 0.206 0.000 0.881 82 R CB 1.916 32.312 30.300 0.160 0.000 1.177 82 R HN 0.414 nan 8.270 nan 0.000 0.451 83 V N 4.940 125.009 119.914 0.258 0.000 2.326 83 V HA 0.339 4.460 4.120 0.001 0.000 0.281 83 V C -1.793 174.116 176.094 -0.309 0.000 1.015 83 V CA -1.870 60.458 62.300 0.046 0.000 0.823 83 V CB 1.469 33.275 31.823 -0.029 0.000 1.009 83 V HN 0.643 nan 8.190 nan 0.000 0.436 84 P HA 0.378 nan 4.420 nan 0.000 0.277 84 P C -0.271 176.361 177.300 -1.114 0.000 1.271 84 P CA -0.214 62.067 63.100 -1.364 0.000 0.795 84 P CB 1.258 32.264 31.700 -1.156 0.000 1.101 85 A N -0.079 122.136 122.820 -1.007 0.000 2.259 85 A HA 0.613 4.934 4.320 0.001 0.000 0.278 85 A C -0.665 176.361 177.584 -0.929 0.000 1.107 85 A CA -0.099 51.529 52.037 -0.682 0.000 0.828 85 A CB -0.269 18.424 19.000 -0.513 0.000 1.111 85 A HN 0.457 nan 8.150 nan 0.000 0.498 86 F N -1.209 118.667 119.950 -0.123 0.000 2.581 86 F HA 0.462 4.990 4.527 0.001 0.000 0.311 86 F C -0.524 175.304 175.800 0.046 0.000 1.113 86 F CA -0.510 57.445 58.000 -0.076 0.000 0.935 86 F CB 2.145 41.085 39.000 -0.099 0.000 1.232 86 F HN 0.441 nan 8.300 nan 0.000 0.445 87 L N 2.961 124.318 121.223 0.223 0.000 2.272 87 L HA 0.613 4.953 4.340 0.001 0.000 0.289 87 L C -0.191 176.755 176.870 0.128 0.000 1.032 87 L CA 0.142 55.111 54.840 0.215 0.000 0.810 87 L CB 1.296 43.491 42.059 0.226 0.000 1.205 87 L HN 0.578 nan 8.230 nan 0.000 0.422 88 T N 4.669 119.269 114.554 0.077 0.000 2.832 88 T HA 0.513 4.864 4.350 0.001 0.000 0.296 88 T C -0.427 174.260 174.700 -0.022 0.000 0.968 88 T CA -0.224 61.851 62.100 -0.041 0.000 1.107 88 T CB 0.804 69.629 68.868 -0.071 0.000 0.916 88 T HN 0.407 nan 8.240 nan 0.000 0.517 89 V N 4.456 124.309 119.914 -0.103 0.000 2.482 89 V HA 0.451 4.571 4.120 0.001 0.000 0.295 89 V C -0.708 175.382 176.094 -0.008 0.000 1.026 89 V CA -0.953 61.379 62.300 0.053 0.000 0.856 89 V CB 1.124 33.008 31.823 0.102 0.000 1.001 89 V HN 0.811 nan 8.190 nan 0.000 0.424 90 F N 2.177 122.236 119.950 0.182 0.000 2.421 90 F HA 0.399 4.926 4.527 0.001 0.000 0.337 90 F C 0.619 176.396 175.800 -0.038 0.000 1.105 90 F CA -0.385 57.654 58.000 0.064 0.000 1.049 90 F CB 1.582 40.574 39.000 -0.014 0.000 1.139 90 F HN 0.529 nan 8.300 nan 0.000 0.479 91 D N 4.435 124.782 120.400 -0.089 0.000 2.563 91 D HA 0.130 4.771 4.640 0.001 0.000 0.222 91 D C 1.375 177.553 176.300 -0.202 0.000 1.145 91 D CA -0.021 53.746 54.000 -0.388 0.000 1.001 91 D CB 0.032 40.109 40.800 -1.205 0.000 1.049 91 D HN 0.253 nan 8.370 nan 0.000 0.515 92 I N 1.920 122.421 120.570 -0.116 0.000 2.113 92 I HA -0.365 3.806 4.170 0.001 0.000 0.242 92 I C 2.290 178.300 176.117 -0.178 0.000 1.057 92 I CA 1.484 62.604 61.300 -0.300 0.000 1.314 92 I CB -1.667 35.995 38.000 -0.564 0.000 1.022 92 I HN 0.412 nan 8.210 nan 0.000 0.408 93 A N 1.116 124.039 122.820 0.172 0.000 1.873 93 A HA -0.185 4.135 4.320 0.001 0.000 0.218 93 A C 2.542 180.146 177.584 0.032 0.000 1.193 93 A CA 2.398 54.603 52.037 0.280 0.000 0.629 93 A CB -1.542 17.592 19.000 0.225 0.000 0.826 93 A HN 0.478 nan 8.150 nan 0.000 0.447 94 G N -0.599 108.148 108.800 -0.088 0.000 2.462 94 G HA2 -0.125 3.836 3.960 0.001 0.000 0.220 94 G HA3 -0.125 3.836 3.960 0.001 0.000 0.220 94 G C 1.273 176.077 174.900 -0.160 0.000 1.121 94 G CA 0.966 45.984 45.100 -0.136 0.000 0.758 94 G HN 0.469 nan 8.290 nan 0.000 0.559 95 L N 1.260 122.329 121.223 -0.257 0.000 2.645 95 L HA 0.189 4.529 4.340 0.001 0.000 0.235 95 L C 0.211 176.879 176.870 -0.337 0.000 1.150 95 L CA 0.380 54.968 54.840 -0.419 0.000 0.911 95 L CB -0.124 41.429 42.059 -0.843 0.000 1.077 95 L HN 0.197 nan 8.230 nan 0.000 0.438 96 T N -5.040 109.445 114.554 -0.115 0.000 3.755 96 T HA 0.125 4.476 4.350 0.001 0.000 0.327 96 T C 0.540 175.267 174.700 0.045 0.000 0.801 96 T CA -0.790 61.322 62.100 0.020 0.000 1.026 96 T CB 1.131 70.080 68.868 0.134 0.000 1.040 96 T HN -0.252 nan 8.240 nan 0.000 0.470 97 K N 2.504 122.918 120.400 0.023 0.000 2.103 97 K HA 0.022 4.343 4.320 0.001 0.000 0.207 97 K C 1.471 178.093 176.600 0.036 0.000 1.048 97 K CA 1.206 57.507 56.287 0.023 0.000 0.930 97 K CB -0.753 31.754 32.500 0.012 0.000 0.716 97 K HN 0.910 nan 8.250 nan 0.000 0.444 98 G N 0.398 109.225 108.800 0.045 0.000 2.349 98 G HA2 0.150 4.111 3.960 0.001 0.000 0.232 98 G HA3 0.150 4.111 3.960 0.001 0.000 0.232 98 G C -0.532 174.394 174.900 0.043 0.000 1.240 98 G CA 0.443 45.569 45.100 0.043 0.000 0.870 98 G HN 0.325 nan 8.290 nan 0.000 0.528 99 A N 2.657 125.490 122.820 0.020 0.000 2.511 99 A HA 0.621 4.942 4.320 0.001 0.000 0.340 99 A C 0.701 178.282 177.584 -0.005 0.000 1.396 99 A CA 0.045 52.081 52.037 -0.001 0.000 0.887 99 A CB 0.305 19.299 19.000 -0.011 0.000 1.145 99 A HN 1.552 nan 8.150 nan 0.000 0.497 100 S N 1.783 117.481 115.700 -0.003 0.000 2.691 100 S HA -0.073 4.398 4.470 0.001 0.000 0.320 100 S C 1.416 176.010 174.600 -0.010 0.000 1.241 100 S CA 1.089 59.289 58.200 -0.000 0.000 1.028 100 S CB 0.238 63.433 63.200 -0.009 0.000 0.726 100 S HN 0.732 nan 8.310 nan 0.000 0.488 101 T N 4.702 119.255 114.554 -0.001 0.000 3.014 101 T HA 0.200 4.551 4.350 0.001 0.000 0.263 101 T C 1.155 175.851 174.700 -0.007 0.000 1.078 101 T CA 0.643 62.741 62.100 -0.004 0.000 1.135 101 T CB -0.490 68.379 68.868 0.002 0.000 0.895 101 T HN 0.849 nan 8.240 nan 0.000 0.480 102 G N 1.273 110.071 108.800 -0.004 0.000 2.594 102 G HA2 0.267 4.227 3.960 0.001 0.000 0.243 102 G HA3 0.267 4.227 3.960 0.001 0.000 0.243 102 G C 1.397 176.286 174.900 -0.018 0.000 1.229 102 G CA -0.053 45.044 45.100 -0.004 0.000 0.843 102 G HN 0.263 nan 8.290 nan 0.000 0.578 103 V N 0.335 120.240 119.914 -0.016 0.000 2.720 103 V HA 0.125 4.246 4.120 0.001 0.000 0.256 103 V C 1.712 177.782 176.094 -0.040 0.000 1.082 103 V CA 1.744 64.028 62.300 -0.027 0.000 1.101 103 V CB -1.303 30.508 31.823 -0.019 0.000 0.693 103 V HN 0.782 nan 8.190 nan 0.000 0.479 104 G N -0.080 108.701 108.800 -0.032 0.000 3.182 104 G HA2 0.394 4.355 3.960 0.001 0.000 0.167 104 G HA3 0.394 4.355 3.960 0.001 0.000 0.167 104 G C 0.740 175.590 174.900 -0.084 0.000 1.537 104 G CA -0.050 45.024 45.100 -0.044 0.000 1.046 104 G HN 0.306 nan 8.290 nan 0.000 0.580 105 L N 0.400 121.580 121.223 -0.071 0.000 2.202 105 L HA 0.366 4.706 4.340 0.001 0.000 0.205 105 L C 1.417 178.274 176.870 -0.022 0.000 1.083 105 L CA 0.910 55.659 54.840 -0.151 0.000 0.790 105 L CB -0.638 41.403 42.059 -0.030 0.000 0.942 105 L HN 0.884 nan 8.230 nan 0.000 0.452 106 G N -0.390 108.440 108.800 0.050 0.000 2.619 106 G HA2 -0.226 3.734 3.960 0.001 0.000 0.686 106 G HA3 -0.226 3.734 3.960 0.001 0.000 0.686 106 G C -0.044 174.927 174.900 0.117 0.000 1.256 106 G CA -0.208 44.938 45.100 0.077 0.000 0.826 106 G HN 0.002 nan 8.290 nan 0.000 0.619 107 N N -0.156 118.594 118.700 0.084 0.000 2.300 107 N HA -0.006 4.734 4.740 0.001 0.000 0.179 107 N C 2.639 178.185 175.510 0.061 0.000 1.016 107 N CA 1.775 54.865 53.050 0.067 0.000 0.876 107 N CB -0.114 38.399 38.487 0.043 0.000 0.979 107 N HN 0.864 nan 8.380 nan 0.000 0.432 108 A N 0.594 123.464 122.820 0.084 0.000 1.854 108 A HA -0.105 4.216 4.320 0.001 0.000 0.214 108 A C 2.052 179.712 177.584 0.127 0.000 1.192 108 A CA 0.741 52.822 52.037 0.074 0.000 0.611 108 A CB -1.099 17.960 19.000 0.100 0.000 0.832 108 A HN 0.283 nan 8.150 nan 0.000 0.442 109 F N 0.788 120.772 119.950 0.057 0.000 2.087 109 F HA -0.240 4.288 4.527 0.001 0.000 0.299 109 F C 2.017 177.855 175.800 0.063 0.000 1.100 109 F CA 2.027 60.073 58.000 0.077 0.000 1.226 109 F CB -0.312 38.714 39.000 0.044 0.000 0.983 109 F HN 0.147 nan 8.300 nan 0.000 0.479 110 L N -0.234 121.088 121.223 0.165 0.000 2.046 110 L HA -0.244 4.097 4.340 0.001 0.000 0.208 110 L C 2.737 179.567 176.870 -0.066 0.000 1.077 110 L CA 1.507 56.376 54.840 0.047 0.000 0.747 110 L CB -1.093 41.019 42.059 0.088 0.000 0.896 110 L HN 0.344 nan 8.230 nan 0.000 0.432 111 S N -1.403 114.240 115.700 -0.095 0.000 2.420 111 S HA -0.254 4.217 4.470 0.001 0.000 0.237 111 S C 1.854 176.264 174.600 -0.317 0.000 1.023 111 S CA 1.221 59.299 58.200 -0.203 0.000 0.991 111 S CB -0.542 62.511 63.200 -0.245 0.000 0.792 111 S HN 0.490 nan 8.310 nan 0.000 0.488 112 H N 0.019 118.969 119.070 -0.199 0.000 2.465 112 H HA 0.274 4.831 4.556 0.001 0.000 0.289 112 H C 2.327 177.490 175.328 -0.275 0.000 1.022 112 H CA 1.083 56.972 56.048 -0.266 0.000 1.340 112 H CB -0.198 29.364 29.762 -0.333 0.000 1.437 112 H HN 0.325 nan 8.280 nan 0.000 0.539 113 V N 1.364 121.180 119.914 -0.162 0.000 2.407 113 V HA -0.248 3.873 4.120 0.001 0.000 0.248 113 V C 2.388 178.429 176.094 -0.087 0.000 1.055 113 V CA 1.516 63.734 62.300 -0.138 0.000 1.049 113 V CB -0.359 31.398 31.823 -0.109 0.000 0.662 113 V HN 0.330 nan 8.190 nan 0.000 0.455 114 R N 0.403 120.845 120.500 -0.097 0.000 2.170 114 R HA -0.132 4.209 4.340 0.001 0.000 0.242 114 R C 2.057 178.306 176.300 -0.085 0.000 1.145 114 R CA 1.417 57.463 56.100 -0.089 0.000 0.984 114 R CB -0.484 29.744 30.300 -0.118 0.000 0.869 114 R HN 0.526 nan 8.270 nan 0.000 0.455 115 A N 0.515 123.270 122.820 -0.109 0.000 2.259 115 A HA 0.131 4.452 4.320 0.001 0.000 0.208 115 A C 0.690 178.236 177.584 -0.064 0.000 1.201 115 A CA 0.146 52.118 52.037 -0.107 0.000 0.824 115 A CB 0.307 19.213 19.000 -0.157 0.000 0.838 115 A HN 0.049 nan 8.150 nan 0.000 0.485 116 V N -0.631 119.262 119.914 -0.035 0.000 3.177 116 V HA 0.293 4.414 4.120 0.001 0.000 0.319 116 V C 0.094 176.201 176.094 0.020 0.000 1.125 116 V CA -0.476 61.837 62.300 0.022 0.000 1.029 116 V CB 1.872 33.717 31.823 0.038 0.000 1.119 116 V HN 0.505 nan 8.190 nan 0.000 0.452 117 D N 0.870 121.287 120.400 0.028 0.000 2.489 117 D HA 0.335 4.975 4.640 0.001 0.000 0.231 117 D C 0.023 176.319 176.300 -0.007 0.000 1.114 117 D CA 0.528 54.535 54.000 0.012 0.000 0.842 117 D CB 1.702 42.509 40.800 0.011 0.000 1.133 117 D HN 0.520 nan 8.370 nan 0.000 0.506 118 A N 1.236 124.035 122.820 -0.035 0.000 2.408 118 A HA 0.568 4.889 4.320 0.001 0.000 0.295 118 A C -0.909 176.587 177.584 -0.148 0.000 1.040 118 A CA -0.504 51.468 52.037 -0.107 0.000 0.707 118 A CB 1.425 20.325 19.000 -0.166 0.000 1.235 118 A HN 0.006 nan 8.150 nan 0.000 0.418 119 I N 1.941 122.424 120.570 -0.145 0.000 2.385 119 I HA 0.259 4.429 4.170 0.001 0.000 0.294 119 I C -1.065 174.959 176.117 -0.155 0.000 0.988 119 I CA -0.428 60.814 61.300 -0.096 0.000 1.265 119 I CB 1.208 39.184 38.000 -0.040 0.000 1.388 119 I HN 0.644 nan 8.210 nan 0.000 0.480 120 Y N 4.950 125.273 120.300 0.038 0.000 2.593 120 Y HA 0.246 4.797 4.550 0.001 0.000 0.331 120 Y C 0.273 176.182 175.900 0.015 0.000 0.986 120 Y CA -0.590 57.533 58.100 0.039 0.000 1.262 120 Y CB 0.911 39.459 38.460 0.148 0.000 1.098 120 Y HN 0.461 nan 8.280 nan 0.000 0.506 121 Q N 3.081 122.917 119.800 0.061 0.000 2.377 121 Q HA 0.411 4.752 4.340 0.001 0.000 0.249 121 Q C -1.101 174.952 176.000 0.087 0.000 1.005 121 Q CA -0.459 55.365 55.803 0.034 0.000 0.912 121 Q CB 0.597 29.259 28.738 -0.128 0.000 1.223 121 Q HN 0.466 nan 8.270 nan 0.000 0.459 122 V N 5.580 125.537 119.914 0.072 0.000 2.397 122 V HA 0.096 4.217 4.120 0.001 0.000 0.262 122 V C -0.005 176.105 176.094 0.026 0.000 1.047 122 V CA -0.318 61.990 62.300 0.014 0.000 1.003 122 V CB 0.629 32.446 31.823 -0.010 0.000 1.037 122 V HN 0.539 nan 8.190 nan 0.000 0.480 123 V N 6.251 126.185 119.914 0.033 0.000 2.465 123 V HA 0.352 4.473 4.120 0.001 0.000 0.279 123 V C 0.547 176.607 176.094 -0.056 0.000 1.045 123 V CA -0.617 61.669 62.300 -0.023 0.000 0.938 123 V CB 1.347 33.156 31.823 -0.023 0.000 0.986 123 V HN 0.880 nan 8.190 nan 0.000 0.467 124 R N 3.848 124.257 120.500 -0.151 0.000 2.265 124 R HA 0.590 4.931 4.340 0.001 0.000 0.314 124 R C 0.211 176.293 176.300 -0.363 0.000 1.053 124 R CA 0.160 56.116 56.100 -0.240 0.000 0.931 124 R CB 0.942 30.953 30.300 -0.483 0.000 1.024 124 R HN 0.828 nan 8.270 nan 0.000 0.457 125 A N 5.599 128.315 122.820 -0.173 0.000 2.594 125 A HA 0.247 4.568 4.320 0.001 0.000 0.292 125 A C -0.967 176.694 177.584 0.129 0.000 1.026 125 A CA -0.631 51.321 52.037 -0.143 0.000 0.983 125 A CB 0.069 19.140 19.000 0.117 0.000 1.233 125 A HN 0.669 nan 8.150 nan 0.000 0.519 126 F N -1.958 117.951 119.950 -0.069 0.000 2.613 126 F HA 0.764 5.291 4.527 0.001 0.000 0.314 126 F C -0.395 175.417 175.800 0.021 0.000 1.075 126 F CA -1.026 57.006 58.000 0.053 0.000 0.945 126 F CB 1.519 40.538 39.000 0.032 0.000 1.310 126 F HN -0.026 nan 8.300 nan 0.000 0.467 127 D N -1.533 118.987 120.400 0.200 0.000 2.594 127 D HA 0.077 4.717 4.640 0.001 0.000 0.256 127 D C 0.277 176.687 176.300 0.183 0.000 1.393 127 D CA -0.085 53.956 54.000 0.069 0.000 0.797 127 D CB -0.498 40.354 40.800 0.086 0.000 1.110 127 D HN 0.489 nan 8.370 nan 0.000 0.495 128 D N 1.141 121.729 120.400 0.314 0.000 2.411 128 D HA -0.061 4.580 4.640 0.001 0.000 0.226 128 D C 1.297 177.704 176.300 0.178 0.000 0.988 128 D CA 0.711 54.848 54.000 0.229 0.000 0.938 128 D CB 0.162 41.081 40.800 0.198 0.000 0.883 128 D HN 0.440 nan 8.370 nan 0.000 0.525 129 A N 0.446 123.370 122.820 0.174 0.000 2.370 129 A HA 0.043 4.364 4.320 0.001 0.000 0.238 129 A C 0.334 177.945 177.584 0.045 0.000 1.289 129 A CA -0.022 52.080 52.037 0.109 0.000 0.885 129 A CB 0.275 19.344 19.000 0.115 0.000 0.961 129 A HN -0.141 nan 8.150 nan 0.000 0.499 130 E N -0.401 119.828 120.200 0.048 0.000 2.171 130 E HA 0.443 4.794 4.350 0.001 0.000 0.271 130 E C 0.432 177.079 176.600 0.078 0.000 0.916 130 E CA -0.459 55.947 56.400 0.011 0.000 0.774 130 E CB 1.464 31.091 29.700 -0.122 0.000 1.128 130 E HN 0.334 nan 8.360 nan 0.000 0.403 131 I N 1.274 121.879 120.570 0.058 0.000 2.628 131 I HA 0.062 4.233 4.170 0.001 0.000 0.255 131 I C 0.615 176.789 176.117 0.095 0.000 1.119 131 I CA 0.729 62.070 61.300 0.069 0.000 1.448 131 I CB 0.319 38.345 38.000 0.042 0.000 1.133 131 I HN 0.283 nan 8.210 nan 0.000 0.438 132 I N -0.289 120.335 120.570 0.091 0.000 2.689 132 I HA 0.324 4.494 4.170 0.001 0.000 0.299 132 I C -0.701 175.500 176.117 0.140 0.000 1.059 132 I CA -0.618 60.751 61.300 0.116 0.000 1.055 132 I CB 1.354 39.391 38.000 0.063 0.000 1.243 132 I HN -0.020 nan 8.210 nan 0.000 0.425 133 H N 2.746 121.824 119.070 0.013 0.000 2.473 133 H HA 0.421 4.978 4.556 0.001 0.000 0.327 133 H C 0.774 176.107 175.328 0.009 0.000 1.105 133 H CA -0.122 55.934 56.048 0.013 0.000 1.280 133 H CB 2.035 31.806 29.762 0.015 0.000 1.450 133 H HN 0.266 nan 8.280 nan 0.000 0.492 134 V N 1.605 121.534 119.914 0.025 0.000 3.621 134 V HA 0.023 4.144 4.120 0.001 0.000 0.263 134 V C 0.075 176.188 176.094 0.032 0.000 1.272 134 V CA 0.157 62.468 62.300 0.019 0.000 1.080 134 V CB -0.739 31.073 31.823 -0.019 0.000 0.816 134 V HN 0.965 nan 8.190 nan 0.000 0.451 135 E N 0.458 120.688 120.200 0.050 0.000 3.439 135 E HA -0.167 4.184 4.350 0.001 0.000 0.149 135 E C 0.826 177.444 176.600 0.030 0.000 1.846 135 E CA 0.408 56.848 56.400 0.066 0.000 0.770 135 E CB -1.464 28.279 29.700 0.071 0.000 1.082 135 E HN 0.772 nan 8.360 nan 0.000 0.357 136 G N 1.420 110.232 108.800 0.019 0.000 2.318 136 G HA2 -0.212 3.748 3.960 0.001 0.000 0.172 136 G HA3 -0.212 3.748 3.960 0.001 0.000 0.172 136 G C 0.508 175.394 174.900 -0.023 0.000 1.002 136 G CA 0.208 45.312 45.100 0.007 0.000 0.697 136 G HN 0.499 nan 8.290 nan 0.000 0.483 137 D N 0.700 121.072 120.400 -0.046 0.000 2.083 137 D HA -0.022 4.619 4.640 0.001 0.000 0.199 137 D C 1.196 177.434 176.300 -0.102 0.000 0.980 137 D CA 1.472 55.425 54.000 -0.078 0.000 0.851 137 D CB -0.143 40.592 40.800 -0.108 0.000 0.997 137 D HN 0.247 nan 8.370 nan 0.000 0.449 138 V N 2.063 121.900 119.914 -0.128 0.000 2.338 138 V HA 0.142 4.263 4.120 0.001 0.000 0.255 138 V C -0.490 175.500 176.094 -0.174 0.000 1.082 138 V CA -0.225 61.960 62.300 -0.192 0.000 0.951 138 V CB 0.530 32.198 31.823 -0.257 0.000 1.102 138 V HN 0.178 nan 8.190 nan 0.000 0.489 139 D N 7.052 127.348 120.400 -0.173 0.000 2.471 139 D HA 0.404 5.045 4.640 0.001 0.000 0.245 139 D C -1.184 174.980 176.300 -0.226 0.000 1.116 139 D CA -1.898 52.019 54.000 -0.138 0.000 0.853 139 D CB 2.667 43.433 40.800 -0.057 0.000 1.123 139 D HN 0.194 nan 8.370 nan 0.000 0.540 140 P HA -0.148 nan 4.420 nan 0.000 0.214 140 P C 1.633 178.734 177.300 -0.331 0.000 1.162 140 P CA 0.641 63.543 63.100 -0.331 0.000 0.879 140 P CB 0.461 31.944 31.700 -0.361 0.000 0.786 141 I N 0.250 120.645 120.570 -0.292 0.000 2.181 141 I HA -0.253 3.918 4.170 0.001 0.000 0.247 141 I C 3.005 178.906 176.117 -0.360 0.000 1.081 141 I CA 1.658 62.717 61.300 -0.402 0.000 1.340 141 I CB -1.060 36.848 38.000 -0.153 0.000 1.036 141 I HN -0.090 nan 8.210 nan 0.000 0.417 142 R N 0.577 120.958 120.500 -0.197 0.000 2.070 142 R HA -0.210 4.130 4.340 0.001 0.000 0.232 142 R C 1.988 178.189 176.300 -0.164 0.000 1.138 142 R CA 2.330 58.353 56.100 -0.129 0.000 0.936 142 R CB -0.424 29.822 30.300 -0.089 0.000 0.839 142 R HN 0.328 nan 8.270 nan 0.000 0.429 143 D N 0.617 120.901 120.400 -0.192 0.000 2.149 143 D HA -0.186 4.454 4.640 0.001 0.000 0.198 143 D C 1.904 178.078 176.300 -0.211 0.000 0.990 143 D CA 0.939 54.833 54.000 -0.177 0.000 0.839 143 D CB -0.150 40.538 40.800 -0.186 0.000 0.948 143 D HN 0.223 nan 8.370 nan 0.000 0.460 144 L N 0.008 121.004 121.223 -0.378 0.000 2.042 144 L HA -0.206 4.135 4.340 0.001 0.000 0.210 144 L C 2.391 179.012 176.870 -0.416 0.000 1.076 144 L CA 1.140 55.640 54.840 -0.567 0.000 0.749 144 L CB -0.254 41.072 42.059 -1.221 0.000 0.893 144 L HN 0.061 nan 8.230 nan 0.000 0.432 145 S N -0.410 115.127 115.700 -0.271 0.000 2.387 145 S HA -0.094 4.376 4.470 0.001 0.000 0.226 145 S C 1.896 176.563 174.600 0.111 0.000 1.026 145 S CA 0.657 58.960 58.200 0.172 0.000 0.972 145 S CB -0.160 63.202 63.200 0.270 0.000 0.814 145 S HN 0.268 nan 8.310 nan 0.000 0.477 146 I N 1.603 122.184 120.570 0.017 0.000 2.069 146 I HA -0.259 3.912 4.170 0.001 0.000 0.237 146 I C 2.175 178.319 176.117 0.044 0.000 1.053 146 I CA 1.697 63.010 61.300 0.020 0.000 1.311 146 I CB -0.517 37.469 38.000 -0.023 0.000 1.030 146 I HN 0.325 nan 8.210 nan 0.000 0.398 147 I N 0.202 120.792 120.570 0.033 0.000 2.113 147 I HA -0.341 3.829 4.170 0.001 0.000 0.242 147 I C 2.538 178.720 176.117 0.110 0.000 1.064 147 I CA 1.670 63.008 61.300 0.064 0.000 1.320 147 I CB -0.647 37.392 38.000 0.064 0.000 1.028 147 I HN 0.100 nan 8.210 nan 0.000 0.406 148 V N 0.944 120.952 119.914 0.158 0.000 2.219 148 V HA -0.347 3.774 4.120 0.001 0.000 0.248 148 V C 2.177 178.354 176.094 0.139 0.000 1.053 148 V CA 2.342 64.756 62.300 0.191 0.000 1.009 148 V CB -0.883 31.113 31.823 0.289 0.000 0.636 148 V HN 0.433 nan 8.190 nan 0.000 0.445 149 D N -0.370 120.106 120.400 0.126 0.000 2.158 149 D HA -0.241 4.399 4.640 0.001 0.000 0.197 149 D C 2.144 178.489 176.300 0.075 0.000 0.995 149 D CA 1.845 55.899 54.000 0.090 0.000 0.846 149 D CB -0.166 40.682 40.800 0.080 0.000 0.941 149 D HN 0.732 nan 8.370 nan 0.000 0.456 150 E N 0.765 121.009 120.200 0.074 0.000 2.051 150 E HA -0.153 4.198 4.350 0.001 0.000 0.192 150 E C 2.439 179.085 176.600 0.076 0.000 0.991 150 E CA 0.610 57.051 56.400 0.067 0.000 0.799 150 E CB -0.125 29.612 29.700 0.061 0.000 0.748 150 E HN 0.202 nan 8.360 nan 0.000 0.449 151 L N 0.609 121.884 121.223 0.088 0.000 2.012 151 L HA -0.221 4.120 4.340 0.001 0.000 0.210 151 L C 2.753 179.671 176.870 0.080 0.000 1.073 151 L CA 1.061 55.953 54.840 0.086 0.000 0.748 151 L CB -0.612 41.506 42.059 0.097 0.000 0.891 151 L HN 0.293 nan 8.230 nan 0.000 0.431 152 L N -0.498 120.775 121.223 0.083 0.000 2.012 152 L HA -0.271 4.069 4.340 0.001 0.000 0.210 152 L C 2.652 179.554 176.870 0.053 0.000 1.073 152 L CA 1.115 55.997 54.840 0.070 0.000 0.748 152 L CB -0.515 41.582 42.059 0.063 0.000 0.891 152 L HN 0.235 nan 8.230 nan 0.000 0.431 153 I N -0.282 120.321 120.570 0.055 0.000 2.127 153 I HA -0.281 3.890 4.170 0.001 0.000 0.241 153 I C 2.627 178.792 176.117 0.080 0.000 1.075 153 I CA 1.485 62.819 61.300 0.057 0.000 1.334 153 I CB -1.143 36.891 38.000 0.057 0.000 1.040 153 I HN 0.272 nan 8.210 nan 0.000 0.405 154 K N 1.015 121.465 120.400 0.084 0.000 1.988 154 K HA -0.222 4.099 4.320 0.001 0.000 0.221 154 K C 1.752 178.435 176.600 0.139 0.000 1.053 154 K CA 1.795 58.144 56.287 0.103 0.000 0.959 154 K CB -0.883 31.664 32.500 0.078 0.000 0.728 154 K HN 0.360 nan 8.250 nan 0.000 0.447 155 D N 0.394 120.856 120.400 0.104 0.000 2.158 155 D HA -0.179 4.462 4.640 0.001 0.000 0.197 155 D C 1.769 178.182 176.300 0.189 0.000 0.995 155 D CA 1.435 55.510 54.000 0.126 0.000 0.846 155 D CB -0.076 40.765 40.800 0.069 0.000 0.941 155 D HN 0.261 nan 8.370 nan 0.000 0.456 156 A N 1.192 124.081 122.820 0.115 0.000 1.858 156 A HA -0.228 4.093 4.320 0.001 0.000 0.216 156 A C 2.149 179.885 177.584 0.253 0.000 1.190 156 A CA 1.642 53.719 52.037 0.068 0.000 0.617 156 A CB -0.586 18.380 19.000 -0.057 0.000 0.827 156 A HN 0.197 nan 8.150 nan 0.000 0.443 157 E N -1.398 118.929 120.200 0.212 0.000 2.031 157 E HA -0.186 4.165 4.350 0.001 0.000 0.193 157 E C 1.787 178.523 176.600 0.227 0.000 0.994 157 E CA 1.350 57.876 56.400 0.211 0.000 0.800 157 E CB -0.321 29.473 29.700 0.155 0.000 0.752 157 E HN 0.647 nan 8.360 nan 0.000 0.447 158 F N 1.274 121.289 119.950 0.108 0.000 2.091 158 F HA -0.303 4.225 4.527 0.001 0.000 0.299 158 F C 2.106 177.988 175.800 0.136 0.000 1.103 158 F CA 1.403 59.463 58.000 0.100 0.000 1.228 158 F CB -0.316 38.725 39.000 0.069 0.000 0.984 158 F HN -0.172 nan 8.300 nan 0.000 0.477 159 V N 0.336 120.457 119.914 0.345 0.000 2.233 159 V HA -0.334 3.786 4.120 0.001 0.000 0.247 159 V C 2.324 178.505 176.094 0.145 0.000 1.050 159 V CA 2.221 64.679 62.300 0.264 0.000 1.010 159 V CB -0.889 31.171 31.823 0.397 0.000 0.637 159 V HN 0.372 nan 8.190 nan 0.000 0.444 160 E N 0.733 121.063 120.200 0.217 0.000 2.068 160 E HA -0.298 4.053 4.350 0.001 0.000 0.207 160 E C 2.260 178.824 176.600 -0.061 0.000 1.032 160 E CA 2.136 58.535 56.400 -0.002 0.000 0.839 160 E CB -0.404 29.376 29.700 0.134 0.000 0.758 160 E HN 0.383 nan 8.360 nan 0.000 0.457 161 K N -0.170 120.196 120.400 -0.057 0.000 2.002 161 K HA -0.215 4.105 4.320 0.001 0.000 0.209 161 K C 2.332 178.829 176.600 -0.172 0.000 1.048 161 K CA 1.980 58.195 56.287 -0.121 0.000 0.930 161 K CB -0.831 31.585 32.500 -0.140 0.000 0.714 161 K HN 0.435 nan 8.250 nan 0.000 0.438 162 H N 0.856 119.716 119.070 -0.351 0.000 2.352 162 H HA -0.160 4.397 4.556 0.001 0.000 0.299 162 H C 2.086 177.310 175.328 -0.173 0.000 1.097 162 H CA 1.777 57.628 56.048 -0.327 0.000 1.311 162 H CB -0.081 29.407 29.762 -0.457 0.000 1.377 162 H HN 0.157 nan 8.280 nan 0.000 0.504 163 L N 1.890 123.132 121.223 0.032 0.000 2.083 163 L HA -0.125 4.216 4.340 0.001 0.000 0.209 163 L C 2.623 179.441 176.870 -0.086 0.000 1.083 163 L CA 2.248 57.088 54.840 0.000 0.000 0.752 163 L CB -0.901 41.129 42.059 -0.048 0.000 0.899 163 L HN 0.435 nan 8.230 nan 0.000 0.433 164 E N -0.790 119.341 120.200 -0.115 0.000 2.110 164 E HA -0.192 4.159 4.350 0.001 0.000 0.193 164 E C 2.029 178.553 176.600 -0.127 0.000 0.988 164 E CA 1.265 57.596 56.400 -0.114 0.000 0.804 164 E CB -0.537 29.100 29.700 -0.106 0.000 0.745 164 E HN 0.551 nan 8.360 nan 0.000 0.458 165 G N 1.482 110.172 108.800 -0.182 0.000 2.422 165 G HA2 -0.191 3.770 3.960 0.001 0.000 0.218 165 G HA3 -0.191 3.770 3.960 0.001 0.000 0.218 165 G C 1.663 176.456 174.900 -0.179 0.000 1.146 165 G CA 0.606 45.582 45.100 -0.207 0.000 0.769 165 G HN 0.240 nan 8.290 nan 0.000 0.547 166 L N -0.357 120.762 121.223 -0.174 0.000 2.313 166 L HA 0.085 4.426 4.340 0.001 0.000 0.214 166 L C 3.008 179.838 176.870 -0.068 0.000 1.119 166 L CA 0.302 55.079 54.840 -0.106 0.000 0.809 166 L CB -0.156 41.870 42.059 -0.054 0.000 0.933 166 L HN 0.162 nan 8.230 nan 0.000 0.449 167 R N 0.026 120.484 120.500 -0.070 0.000 2.148 167 R HA -0.107 4.234 4.340 0.001 0.000 0.227 167 R C 2.056 178.326 176.300 -0.050 0.000 1.103 167 R CA 0.786 56.854 56.100 -0.053 0.000 0.983 167 R CB -0.098 30.167 30.300 -0.057 0.000 0.874 167 R HN 0.342 nan 8.270 nan 0.000 0.451 168 K N 0.973 121.337 120.400 -0.061 0.000 1.968 168 K HA -0.119 4.201 4.320 0.001 0.000 0.222 168 K C 0.805 177.379 176.600 -0.044 0.000 1.043 168 K CA 1.217 57.472 56.287 -0.054 0.000 0.991 168 K CB -0.342 32.120 32.500 -0.064 0.000 0.744 168 K HN 0.002 nan 8.250 nan 0.000 0.445 169 I N 2.410 122.952 120.570 -0.047 0.000 2.933 169 I HA -0.073 4.097 4.170 0.001 0.000 0.308 169 I C 0.096 176.196 176.117 -0.029 0.000 1.122 169 I CA 1.124 62.402 61.300 -0.036 0.000 2.449 169 I CB -0.756 37.221 38.000 -0.038 0.000 1.646 169 I HN 0.205 nan 8.210 nan 0.000 1.133 170 T N -1.026 113.512 114.554 -0.026 0.000 3.326 170 T HA 0.075 4.425 4.350 0.001 0.000 0.302 170 T C 0.520 175.210 174.700 -0.016 0.000 0.908 170 T CA -0.296 61.793 62.100 -0.019 0.000 0.933 170 T CB 0.095 68.951 68.868 -0.020 0.000 1.194 170 T HN 0.487 nan 8.240 nan 0.000 0.585 171 S N 2.324 118.014 115.700 -0.018 0.000 2.533 171 S HA 0.410 4.881 4.470 0.001 0.000 0.282 171 S C 0.718 175.311 174.600 -0.012 0.000 1.304 171 S CA -0.763 57.428 58.200 -0.015 0.000 1.063 171 S CB 1.260 64.450 63.200 -0.016 0.000 0.881 171 S HN 0.324 nan 8.310 nan 0.000 0.493 172 R N 1.756 122.250 120.500 -0.010 0.000 3.141 172 R HA 0.530 4.871 4.340 0.001 0.000 0.244 172 R C 0.729 177.024 176.300 -0.007 0.000 1.161 172 R CA 0.110 56.206 56.100 -0.007 0.000 1.091 172 R CB -0.628 29.669 30.300 -0.006 0.000 0.957 172 R HN 1.213 nan 8.270 nan 0.000 0.512 173 G N -0.962 107.835 108.800 -0.006 0.000 3.445 173 G HA2 0.118 4.078 3.960 0.001 0.000 0.680 173 G HA3 0.118 4.078 3.960 0.001 0.000 0.680 173 G C 0.348 175.245 174.900 -0.006 0.000 0.972 173 G CA 0.070 45.167 45.100 -0.006 0.000 0.798 173 G HN 1.211 nan 8.290 nan 0.000 0.461 174 A N 0.582 123.400 122.820 -0.005 0.000 2.832 174 A HA -0.201 4.120 4.320 0.001 0.000 0.280 174 A C 1.174 178.755 177.584 -0.004 0.000 1.464 174 A CA 2.290 54.324 52.037 -0.004 0.000 0.804 174 A CB -1.792 17.205 19.000 -0.005 0.000 1.020 174 A HN 2.629 nan 8.150 nan 0.000 0.563 175 N N -2.027 116.671 118.700 -0.004 0.000 2.643 175 N HA 0.593 5.334 4.740 0.001 0.000 0.305 175 N C 0.722 176.231 175.510 -0.002 0.000 1.283 175 N CA 0.558 53.606 53.050 -0.004 0.000 0.946 175 N CB 0.322 38.806 38.487 -0.005 0.000 1.149 175 N HN 0.723 nan 8.380 nan 0.000 0.600 176 T N -1.261 113.292 114.554 -0.002 0.000 7.679 176 T HA -0.148 4.203 4.350 0.001 0.000 0.300 176 T C 0.930 175.630 174.700 0.000 0.000 2.098 176 T CA 1.416 63.516 62.100 0.000 0.000 3.313 176 T CB -1.588 67.281 68.868 0.001 0.000 1.898 176 T HN 0.537 nan 8.240 nan 0.000 1.144 177 L N 0.094 121.316 121.223 -0.001 0.000 2.375 177 L HA 0.401 4.742 4.340 0.001 0.000 0.215 177 L C 1.031 177.900 176.870 -0.001 0.000 1.108 177 L CA 0.892 55.731 54.840 -0.001 0.000 0.830 177 L CB 0.158 42.216 42.059 -0.002 0.000 0.959 177 L HN 0.438 nan 8.230 nan 0.000 0.457 181 A N 2.001 124.824 122.820 0.005 0.000 1.841 181 A HA -0.110 4.211 4.320 0.001 0.000 0.214 181 A C 1.708 179.297 177.584 0.008 0.000 1.195 181 A CA 1.659 53.699 52.037 0.006 0.000 0.611 181 A CB -0.320 18.682 19.000 0.004 0.000 0.835 181 A HN 0.288 nan 8.150 nan 0.000 0.443 182 K N -0.036 120.367 120.400 0.006 0.000 2.211 182 K HA -0.078 4.243 4.320 0.001 0.000 0.203 182 K C 1.936 178.543 176.600 0.011 0.000 1.050 182 K CA 1.243 57.535 56.287 0.008 0.000 0.945 182 K CB -0.110 32.391 32.500 0.002 0.000 0.732 182 K HN 0.427 nan 8.250 nan 0.000 0.451 183 K N 1.223 121.628 120.400 0.009 0.000 2.057 183 K HA -0.168 4.152 4.320 0.001 0.000 0.207 183 K C 2.142 178.753 176.600 0.019 0.000 1.049 183 K CA 1.095 57.388 56.287 0.011 0.000 0.931 183 K CB -0.028 32.477 32.500 0.009 0.000 0.714 183 K HN 0.183 nan 8.250 nan 0.000 0.440 184 E N 1.609 121.821 120.200 0.019 0.000 2.130 184 E HA -0.277 4.074 4.350 0.001 0.000 0.196 184 E C 1.906 178.524 176.600 0.029 0.000 0.998 184 E CA 1.335 57.750 56.400 0.025 0.000 0.806 184 E CB 0.110 29.823 29.700 0.022 0.000 0.738 184 E HN 0.322 nan 8.360 nan 0.000 0.459 185 E N 0.180 120.395 120.200 0.024 0.000 2.072 185 E HA -0.238 4.112 4.350 0.001 0.000 0.191 185 E C 2.187 178.808 176.600 0.035 0.000 0.985 185 E CA 1.160 57.575 56.400 0.025 0.000 0.801 185 E CB -0.028 29.689 29.700 0.028 0.000 0.750 185 E HN 0.291 nan 8.360 nan 0.000 0.452 186 Q N -0.134 119.687 119.800 0.036 0.000 2.119 186 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 186 Q C 1.943 177.969 176.000 0.043 0.000 0.972 186 Q CA 1.404 57.230 55.803 0.038 0.000 0.847 186 Q CB -0.116 28.634 28.738 0.020 0.000 0.903 186 Q HN 0.299 nan 8.270 nan 0.000 0.433 187 A N 0.389 123.236 122.820 0.044 0.000 1.933 187 A HA -0.136 4.184 4.320 0.001 0.000 0.218 187 A C 1.921 179.554 177.584 0.083 0.000 1.175 187 A CA 1.174 53.245 52.037 0.058 0.000 0.628 187 A CB -0.497 18.535 19.000 0.053 0.000 0.814 187 A HN 0.477 nan 8.150 nan 0.000 0.444 188 I N -1.046 119.569 120.570 0.074 0.000 2.233 188 I HA -0.169 4.002 4.170 0.001 0.000 0.243 188 I C 2.108 178.266 176.117 0.070 0.000 1.093 188 I CA 0.843 62.195 61.300 0.086 0.000 1.380 188 I CB -0.307 37.721 38.000 0.047 0.000 1.067 188 I HN 0.176 nan 8.210 nan 0.000 0.413 189 I N 1.125 121.720 120.570 0.042 0.000 2.315 189 I HA -0.294 3.877 4.170 0.001 0.000 0.251 189 I C 2.433 178.618 176.117 0.113 0.000 1.125 189 I CA 1.481 62.808 61.300 0.044 0.000 1.392 189 I CB -0.527 37.508 38.000 0.059 0.000 1.065 189 I HN 0.187 nan 8.210 nan 0.000 0.424 190 E N 0.786 121.054 120.200 0.113 0.000 2.058 190 E HA -0.226 4.125 4.350 0.001 0.000 0.194 190 E C 2.177 178.914 176.600 0.228 0.000 0.997 190 E CA 1.594 58.079 56.400 0.142 0.000 0.801 190 E CB -0.085 29.674 29.700 0.099 0.000 0.746 190 E HN 0.361 nan 8.360 nan 0.000 0.450 191 K N -0.504 120.036 120.400 0.234 0.000 2.057 191 K HA -0.098 4.223 4.320 0.001 0.000 0.207 191 K C 2.115 178.975 176.600 0.433 0.000 1.049 191 K CA 1.296 57.786 56.287 0.339 0.000 0.931 191 K CB -0.174 32.572 32.500 0.410 0.000 0.714 191 K HN 0.026 nan 8.250 nan 0.000 0.440 192 V N 0.689 120.764 119.914 0.267 0.000 2.332 192 V HA -0.292 3.829 4.120 0.001 0.000 0.248 192 V C 2.023 178.278 176.094 0.269 0.000 1.055 192 V CA 1.803 64.185 62.300 0.136 0.000 1.038 192 V CB -0.548 31.229 31.823 -0.077 0.000 0.651 192 V HN 0.285 nan 8.190 nan 0.000 0.450 193 Y N 0.297 120.689 120.300 0.154 0.000 2.109 193 Y HA -0.215 4.335 4.550 0.001 0.000 0.285 193 Y C 2.842 178.849 175.900 0.178 0.000 1.131 193 Y CA 1.940 60.127 58.100 0.146 0.000 1.121 193 Y CB -0.362 38.161 38.460 0.105 0.000 0.987 193 Y HN 0.125 nan 8.280 nan 0.000 0.495 194 Q N -0.586 119.430 119.800 0.361 0.000 2.103 194 Q HA -0.342 3.999 4.340 0.001 0.000 0.213 194 Q C 2.158 178.262 176.000 0.172 0.000 1.008 194 Q CA 2.601 58.553 55.803 0.249 0.000 0.879 194 Q CB -1.056 27.833 28.738 0.252 0.000 0.946 194 Q HN 0.674 nan 8.270 nan 0.000 0.413 195 Y N 0.763 121.161 120.300 0.163 0.000 2.070 195 Y HA -0.232 4.319 4.550 0.001 0.000 0.279 195 Y C 2.389 178.328 175.900 0.065 0.000 1.134 195 Y CA 1.720 59.913 58.100 0.155 0.000 1.113 195 Y CB -0.460 38.215 38.460 0.358 0.000 0.981 195 Y HN 0.061 nan 8.280 nan 0.000 0.487 196 L N -0.523 120.855 121.223 0.259 0.000 2.137 196 L HA -0.286 4.054 4.340 0.001 0.000 0.213 196 L C 2.249 179.070 176.870 -0.083 0.000 1.085 196 L CA 1.993 56.884 54.840 0.084 0.000 0.760 196 L CB -0.981 41.080 42.059 0.003 0.000 0.893 196 L HN 0.476 nan 8.230 nan 0.000 0.434 197 T N -4.824 109.624 114.554 -0.177 0.000 3.044 197 T HA 0.024 4.374 4.350 0.001 0.000 0.237 197 T C 1.619 176.261 174.700 -0.097 0.000 1.001 197 T CA 0.067 62.057 62.100 -0.184 0.000 1.160 197 T CB 0.011 68.689 68.868 -0.315 0.000 0.889 197 T HN -0.006 nan 8.240 nan 0.000 0.442 198 E N 1.765 121.921 120.200 -0.073 0.000 1.998 198 E HA -0.008 4.343 4.350 0.001 0.000 0.195 198 E C 2.493 179.012 176.600 -0.135 0.000 0.994 198 E CA 1.926 58.285 56.400 -0.068 0.000 0.835 198 E CB -0.922 28.758 29.700 -0.034 0.000 0.786 198 E HN 0.511 nan 8.360 nan 0.000 0.467 199 T N 1.006 115.417 114.554 -0.238 0.000 2.822 199 T HA -0.190 4.161 4.350 0.001 0.000 0.270 199 T C 0.430 174.949 174.700 -0.302 0.000 1.064 199 T CA 1.330 63.197 62.100 -0.389 0.000 1.131 199 T CB -0.297 68.027 68.868 -0.906 0.000 0.858 199 T HN 0.234 nan 8.240 nan 0.000 0.483 200 K N 0.918 121.191 120.400 -0.212 0.000 3.096 200 K HA -0.172 4.149 4.320 0.001 0.000 0.266 200 K C -0.292 176.263 176.600 -0.075 0.000 1.043 200 K CA 0.460 56.682 56.287 -0.107 0.000 0.758 200 K CB -1.198 31.254 32.500 -0.080 0.000 1.260 200 K HN 0.564 nan 8.250 nan 0.000 0.481 201 Q N -0.162 119.598 119.800 -0.066 0.000 2.397 201 Q HA 0.347 4.688 4.340 0.001 0.000 0.275 201 Q C -2.528 173.654 176.000 0.303 0.000 1.090 201 Q CA -2.257 53.594 55.803 0.079 0.000 0.809 201 Q CB 2.583 31.346 28.738 0.042 0.000 1.362 201 Q HN -0.059 nan 8.270 nan 0.000 0.431 202 P HA -0.068 nan 4.420 nan 0.000 0.262 202 P C 0.629 178.100 177.300 0.286 0.000 1.182 202 P CA 0.187 63.426 63.100 0.233 0.000 0.761 202 P CB 0.688 32.487 31.700 0.165 0.000 0.795 203 I N 4.294 125.012 120.570 0.247 0.000 2.315 203 I HA -0.267 3.904 4.170 0.001 0.000 0.251 203 I C 2.482 178.717 176.117 0.196 0.000 1.125 203 I CA 1.522 62.940 61.300 0.195 0.000 1.392 203 I CB -0.485 37.592 38.000 0.129 0.000 1.065 203 I HN 0.392 nan 8.210 nan 0.000 0.424 204 R N -0.092 120.477 120.500 0.115 0.000 2.341 204 R HA -0.096 4.245 4.340 0.001 0.000 0.213 204 R C 1.388 177.523 176.300 -0.275 0.000 1.082 204 R CA 0.936 56.897 56.100 -0.232 0.000 1.017 204 R CB -0.402 29.798 30.300 -0.167 0.000 0.860 204 R HN 0.173 nan 8.270 nan 0.000 0.473 205 K N 0.759 121.127 120.400 -0.053 0.000 2.361 205 K HA 0.164 4.485 4.320 0.001 0.000 0.194 205 K C 0.922 177.482 176.600 -0.068 0.000 1.032 205 K CA 0.629 56.898 56.287 -0.030 0.000 1.048 205 K CB 0.663 33.222 32.500 0.098 0.000 0.842 205 K HN 0.307 nan 8.250 nan 0.000 0.526 206 G N 1.410 110.069 108.800 -0.235 0.000 2.684 206 G HA2 -0.010 3.951 3.960 0.001 0.000 0.255 206 G HA3 -0.010 3.951 3.960 0.001 0.000 0.255 206 G C -0.825 173.642 174.900 -0.721 0.000 1.219 206 G CA -0.196 44.457 45.100 -0.746 0.000 0.901 206 G HN 0.052 nan 8.290 nan 0.000 0.548 207 D N -0.059 119.804 120.400 -0.895 0.000 2.493 207 D HA 0.343 4.984 4.640 0.001 0.000 0.235 207 D C -0.732 175.192 176.300 -0.626 0.000 1.117 207 D CA -0.636 53.045 54.000 -0.531 0.000 0.930 207 D CB 0.082 40.696 40.800 -0.310 0.000 1.010 207 D HN 0.300 nan 8.370 nan 0.000 0.514 208 W N 1.967 123.253 121.300 -0.022 0.000 2.497 208 W HA 0.470 5.131 4.660 0.001 0.000 0.359 208 W C 0.838 177.379 176.519 0.037 0.000 1.131 208 W CA -1.026 56.333 57.345 0.023 0.000 1.280 208 W CB 0.744 30.252 29.460 0.080 0.000 1.319 208 W HN 0.199 nan 8.180 nan 0.000 0.626 209 S N -0.529 115.344 115.700 0.289 0.000 2.693 209 S HA 0.263 4.734 4.470 0.001 0.000 0.276 209 S C 0.609 175.305 174.600 0.161 0.000 1.192 209 S CA -0.611 57.689 58.200 0.166 0.000 0.994 209 S CB 0.870 64.142 63.200 0.120 0.000 1.012 209 S HN 0.629 nan 8.310 nan 0.000 0.550 210 N N 0.443 119.204 118.700 0.102 0.000 2.094 210 N HA -0.206 4.535 4.740 0.001 0.000 0.191 210 N C 1.970 177.505 175.510 0.042 0.000 1.023 210 N CA 1.265 54.360 53.050 0.074 0.000 0.857 210 N CB -0.234 38.281 38.487 0.046 0.000 1.013 210 N HN 0.567 nan 8.380 nan 0.000 0.426 211 R N 1.895 122.420 120.500 0.041 0.000 2.073 211 R HA -0.097 4.244 4.340 0.001 0.000 0.234 211 R C 1.673 177.972 176.300 -0.002 0.000 1.134 211 R CA 1.584 57.693 56.100 0.015 0.000 0.952 211 R CB -0.336 29.980 30.300 0.026 0.000 0.850 211 R HN 0.307 nan 8.270 nan 0.000 0.433 212 E N -0.594 119.636 120.200 0.050 0.000 2.110 212 E HA -0.143 4.208 4.350 0.001 0.000 0.193 212 E C 1.945 178.479 176.600 -0.110 0.000 0.988 212 E CA 1.467 57.880 56.400 0.022 0.000 0.804 212 E CB -0.063 29.775 29.700 0.230 0.000 0.745 212 E HN 0.124 nan 8.360 nan 0.000 0.458 213 V N 1.471 121.375 119.914 -0.017 0.000 2.343 213 V HA -0.277 3.844 4.120 0.001 0.000 0.247 213 V C 2.364 178.267 176.094 -0.317 0.000 1.051 213 V CA 2.014 64.230 62.300 -0.140 0.000 1.036 213 V CB -0.416 31.468 31.823 0.101 0.000 0.654 213 V HN 0.303 nan 8.190 nan 0.000 0.451 214 E N 0.078 120.166 120.200 -0.188 0.000 2.038 214 E HA -0.241 4.109 4.350 0.001 0.000 0.195 214 E C 2.216 178.670 176.600 -0.243 0.000 1.000 214 E CA 1.985 58.266 56.400 -0.199 0.000 0.803 214 E CB -0.181 29.452 29.700 -0.111 0.000 0.750 214 E HN 0.594 nan 8.360 nan 0.000 0.448 215 I N 0.912 121.359 120.570 -0.206 0.000 2.099 215 I HA -0.320 3.851 4.170 0.001 0.000 0.239 215 I C 2.529 178.461 176.117 -0.308 0.000 1.066 215 I CA 1.142 62.319 61.300 -0.205 0.000 1.324 215 I CB -0.358 37.550 38.000 -0.153 0.000 1.037 215 I HN 0.235 nan 8.210 nan 0.000 0.401 216 I N 0.932 121.258 120.570 -0.408 0.000 2.113 216 I HA -0.388 3.782 4.170 0.001 0.000 0.242 216 I C 2.256 178.027 176.117 -0.577 0.000 1.064 216 I CA 1.559 62.551 61.300 -0.514 0.000 1.320 216 I CB -0.807 36.781 38.000 -0.687 0.000 1.028 216 I HN 0.357 nan 8.210 nan 0.000 0.406 217 N N 0.951 119.241 118.700 -0.684 0.000 2.184 217 N HA -0.196 4.544 4.740 0.001 0.000 0.190 217 N C 1.903 176.903 175.510 -0.850 0.000 1.011 217 N CA 1.986 54.575 53.050 -0.769 0.000 0.867 217 N CB -0.502 37.589 38.487 -0.659 0.000 0.993 217 N HN 0.499 nan 8.380 nan 0.000 0.433 218 S N -0.034 115.345 115.700 -0.536 0.000 2.547 218 S HA 0.030 4.501 4.470 0.001 0.000 0.235 218 S C 1.722 176.215 174.600 -0.178 0.000 0.980 218 S CA 0.363 58.367 58.200 -0.328 0.000 0.941 218 S CB -0.290 62.836 63.200 -0.122 0.000 0.763 218 S HN 0.287 nan 8.310 nan 0.000 0.532 219 L N -1.000 120.035 121.223 -0.314 0.000 2.585 219 L HA 0.311 4.652 4.340 0.001 0.000 0.226 219 L C -0.104 176.634 176.870 -0.221 0.000 1.113 219 L CA -0.370 54.393 54.840 -0.130 0.000 0.876 219 L CB -0.708 41.270 42.059 -0.135 0.000 1.072 219 L HN 0.167 nan 8.230 nan 0.000 0.468 220 Y N -0.167 119.941 120.300 -0.320 0.000 3.054 220 Y HA -0.245 4.306 4.550 0.001 0.000 0.210 220 Y C 0.590 176.285 175.900 -0.343 0.000 1.212 220 Y CA -0.085 57.832 58.100 -0.305 0.000 1.118 220 Y CB -2.453 35.849 38.460 -0.263 0.000 1.292 220 Y HN 0.145 nan 8.280 nan 0.000 0.533 221 L N 0.325 121.392 121.223 -0.260 0.000 2.485 221 L HA -0.074 4.267 4.340 0.001 0.000 0.275 221 L C 1.872 178.684 176.870 -0.096 0.000 1.207 221 L CA -0.209 54.510 54.840 -0.201 0.000 0.855 221 L CB 0.360 42.336 42.059 -0.138 0.000 1.114 221 L HN 0.371 nan 8.230 nan 0.000 0.485 222 L N 1.521 122.704 121.223 -0.067 0.000 2.017 222 L HA -0.174 4.167 4.340 0.001 0.000 0.208 222 L C 2.313 179.202 176.870 0.031 0.000 1.073 222 L CA 1.472 56.304 54.840 -0.013 0.000 0.745 222 L CB -0.293 41.769 42.059 0.006 0.000 0.894 222 L HN 0.767 nan 8.230 nan 0.000 0.432 223 T N -1.038 113.546 114.554 0.050 0.000 3.227 223 T HA 0.068 4.418 4.350 0.001 0.000 0.257 223 T C 1.360 176.141 174.700 0.136 0.000 1.162 223 T CA 0.766 62.922 62.100 0.094 0.000 1.051 223 T CB 0.021 68.955 68.868 0.109 0.000 0.953 223 T HN 0.413 nan 8.240 nan 0.000 0.535 224 A N 0.705 123.610 122.820 0.142 0.000 2.014 224 A HA 0.276 4.597 4.320 0.001 0.000 0.210 224 A C 0.982 178.775 177.584 0.349 0.000 1.188 224 A CA 0.081 52.309 52.037 0.318 0.000 0.731 224 A CB 0.116 19.192 19.000 0.126 0.000 0.858 224 A HN 0.474 nan 8.150 nan 0.000 0.464 225 K N 1.981 122.478 120.400 0.162 0.000 2.401 225 K HA 0.240 4.561 4.320 0.001 0.000 0.278 225 K C -2.533 174.103 176.600 0.061 0.000 1.018 225 K CA -1.528 54.825 56.287 0.111 0.000 0.981 225 K CB 0.204 32.728 32.500 0.040 0.000 0.933 225 K HN 0.259 nan 8.250 nan 0.000 0.477 226 P HA 0.049 nan 4.420 nan 0.000 0.272 226 P C -0.621 176.632 177.300 -0.079 0.000 1.230 226 P CA -0.312 62.768 63.100 -0.034 0.000 0.788 226 P CB 0.785 32.456 31.700 -0.049 0.000 0.949 227 V N 2.732 122.583 119.914 -0.105 0.000 2.735 227 V HA 0.439 4.560 4.120 0.001 0.000 0.310 227 V C 0.284 176.233 176.094 -0.242 0.000 1.061 227 V CA -0.615 61.560 62.300 -0.208 0.000 0.913 227 V CB 1.895 33.553 31.823 -0.275 0.000 1.005 227 V HN 0.370 nan 8.190 nan 0.000 0.428 228 I N 3.889 124.304 120.570 -0.259 0.000 2.410 228 I HA 0.407 4.578 4.170 0.001 0.000 0.286 228 I C -1.171 174.896 176.117 -0.084 0.000 1.009 228 I CA -0.516 60.727 61.300 -0.094 0.000 1.111 228 I CB 1.470 39.482 38.000 0.020 0.000 1.262 228 I HN 0.524 nan 8.210 nan 0.000 0.443 229 Y N 6.493 126.863 120.300 0.117 0.000 2.393 229 Y HA 0.345 4.896 4.550 0.001 0.000 0.338 229 Y C 0.116 176.052 175.900 0.061 0.000 1.029 229 Y CA -0.325 57.828 58.100 0.089 0.000 1.239 229 Y CB 0.673 39.177 38.460 0.073 0.000 1.170 229 Y HN 0.343 nan 8.280 nan 0.000 0.515 230 L N 5.276 126.584 121.223 0.142 0.000 2.297 230 L HA 0.327 4.668 4.340 0.001 0.000 0.277 230 L C -0.733 176.127 176.870 -0.017 0.000 1.040 230 L CA -0.838 53.996 54.840 -0.009 0.000 0.867 230 L CB 0.734 42.659 42.059 -0.223 0.000 1.244 230 L HN 0.392 nan 8.230 nan 0.000 0.433 231 V N 2.837 122.763 119.914 0.020 0.000 2.364 231 V HA 0.039 4.160 4.120 0.001 0.000 0.252 231 V C 0.628 176.721 176.094 -0.003 0.000 1.075 231 V CA -0.141 62.172 62.300 0.021 0.000 1.033 231 V CB 0.343 32.196 31.823 0.050 0.000 1.116 231 V HN 0.687 nan 8.190 nan 0.000 0.488 235 E N 1.295 121.563 120.200 0.115 0.000 2.086 235 E HA -0.270 4.081 4.350 0.001 0.000 0.200 235 E C 2.040 178.710 176.600 0.117 0.000 1.012 235 E CA 1.628 58.133 56.400 0.175 0.000 0.812 235 E CB -0.122 29.701 29.700 0.205 0.000 0.743 235 E HN 0.613 nan 8.360 nan 0.000 0.453 236 R N 0.413 120.964 120.500 0.085 0.000 2.097 236 R HA -0.204 4.137 4.340 0.001 0.000 0.236 236 R C 1.940 178.269 176.300 0.048 0.000 1.135 236 R CA 2.245 58.376 56.100 0.051 0.000 0.934 236 R CB -0.283 30.049 30.300 0.054 0.000 0.846 236 R HN 0.233 nan 8.270 nan 0.000 0.431 237 D N -0.343 120.110 120.400 0.087 0.000 2.123 237 D HA -0.191 4.450 4.640 0.001 0.000 0.196 237 D C 1.653 178.013 176.300 0.099 0.000 0.992 237 D CA 1.149 55.204 54.000 0.092 0.000 0.833 237 D CB -0.285 40.595 40.800 0.132 0.000 0.954 237 D HN 0.220 nan 8.370 nan 0.000 0.455 238 F N 1.297 121.228 119.950 -0.031 0.000 2.234 238 F HA -0.037 4.490 4.527 0.001 0.000 0.299 238 F C 2.005 177.725 175.800 -0.134 0.000 1.087 238 F CA 0.814 58.770 58.000 -0.072 0.000 1.340 238 F CB -0.255 38.693 39.000 -0.087 0.000 1.031 238 F HN -0.127 nan 8.300 nan 0.000 0.500 239 L N 0.799 121.853 121.223 -0.282 0.000 2.610 239 L HA 0.003 4.343 4.340 0.001 0.000 0.232 239 L C 1.721 178.433 176.870 -0.263 0.000 1.149 239 L CA 0.593 55.196 54.840 -0.395 0.000 0.872 239 L CB -0.433 41.475 42.059 -0.251 0.000 0.992 239 L HN 0.231 nan 8.230 nan 0.000 0.447 240 R N -0.675 119.716 120.500 -0.181 0.000 2.565 240 R HA 0.166 4.507 4.340 0.001 0.000 0.347 240 R C 0.257 176.495 176.300 -0.104 0.000 1.010 240 R CA -0.296 55.733 56.100 -0.118 0.000 1.126 240 R CB 0.083 30.346 30.300 -0.061 0.000 1.331 240 R HN 0.138 nan 8.270 nan 0.000 0.552 241 Q N 1.436 121.148 119.800 -0.146 0.000 2.407 241 Q HA -0.169 4.172 4.340 0.001 0.000 0.277 241 Q C -0.979 175.008 176.000 -0.023 0.000 1.161 241 Q CA 1.204 56.952 55.803 -0.092 0.000 0.924 241 Q CB -0.516 28.162 28.738 -0.101 0.000 1.318 241 Q HN 0.305 nan 8.270 nan 0.000 0.513 242 K N 0.548 120.946 120.400 -0.003 0.000 2.535 242 K HA 0.487 4.808 4.320 0.001 0.000 0.250 242 K C -0.854 175.772 176.600 0.042 0.000 0.948 242 K CA -0.672 55.624 56.287 0.016 0.000 0.796 242 K CB 1.838 34.337 32.500 -0.002 0.000 1.216 242 K HN 0.095 nan 8.250 nan 0.000 0.432 243 N N 0.457 119.190 118.700 0.054 0.000 2.380 243 N HA 0.273 5.014 4.740 0.001 0.000 0.290 243 N C 0.560 176.089 175.510 0.031 0.000 1.236 243 N CA -0.521 52.577 53.050 0.080 0.000 0.780 243 N CB 1.948 40.516 38.487 0.135 0.000 1.438 243 N HN 0.478 nan 8.380 nan 0.000 0.491 244 K N 0.325 120.726 120.400 0.001 0.000 2.137 244 K HA -0.012 4.309 4.320 0.001 0.000 0.202 244 K C 0.347 176.779 176.600 -0.279 0.000 1.052 244 K CA 1.250 57.414 56.287 -0.205 0.000 0.961 244 K CB -0.023 32.235 32.500 -0.403 0.000 0.741 244 K HN 0.649 nan 8.250 nan 0.000 0.452 245 Y N 0.026 120.336 120.300 0.017 0.000 2.481 245 Y HA 0.066 4.617 4.550 0.001 0.000 0.258 245 Y C 1.661 177.563 175.900 0.003 0.000 1.103 245 Y CA -0.432 57.667 58.100 -0.001 0.000 1.287 245 Y CB -0.061 38.385 38.460 -0.024 0.000 1.108 245 Y HN -0.025 nan 8.280 nan 0.000 0.529 246 L N 2.686 124.010 121.223 0.169 0.000 1.976 246 L HA -0.193 4.147 4.340 0.001 0.000 0.223 246 L C -0.356 176.562 176.870 0.079 0.000 1.081 246 L CA 2.325 57.231 54.840 0.110 0.000 0.784 246 L CB -1.671 40.446 42.059 0.097 0.000 0.896 246 L HN 0.038 nan 8.230 nan 0.000 0.438 247 P HA -0.239 nan 4.420 nan 0.000 0.215 247 P C 1.255 178.590 177.300 0.058 0.000 1.157 247 P CA 2.034 65.163 63.100 0.047 0.000 0.874 247 P CB -0.192 31.526 31.700 0.029 0.000 0.790 248 K N -0.091 120.349 120.400 0.067 0.000 1.991 248 K HA -0.109 4.211 4.320 0.001 0.000 0.212 248 K C 2.490 179.152 176.600 0.103 0.000 1.049 248 K CA 1.421 57.758 56.287 0.084 0.000 0.932 248 K CB -0.879 31.675 32.500 0.090 0.000 0.717 248 K HN 0.166 nan 8.250 nan 0.000 0.441 249 I N 1.709 122.326 120.570 0.078 0.000 2.145 249 I HA -0.360 3.811 4.170 0.001 0.000 0.244 249 I C 2.757 178.917 176.117 0.072 0.000 1.075 249 I CA 1.468 62.788 61.300 0.032 0.000 1.332 249 I CB -0.361 37.629 38.000 -0.016 0.000 1.033 249 I HN 0.263 nan 8.210 nan 0.000 0.410 250 K N 1.437 121.876 120.400 0.065 0.000 1.987 250 K HA -0.296 4.025 4.320 0.001 0.000 0.216 250 K C 2.246 178.892 176.600 0.077 0.000 1.051 250 K CA 2.092 58.415 56.287 0.060 0.000 0.942 250 K CB -0.159 32.373 32.500 0.053 0.000 0.722 250 K HN 0.074 nan 8.250 nan 0.000 0.444 251 K N -0.365 120.083 120.400 0.081 0.000 2.044 251 K HA -0.232 4.089 4.320 0.001 0.000 0.210 251 K C 1.981 178.629 176.600 0.079 0.000 1.049 251 K CA 2.026 58.351 56.287 0.063 0.000 0.927 251 K CB -0.423 32.109 32.500 0.055 0.000 0.713 251 K HN 0.396 nan 8.250 nan 0.000 0.443 252 W N 1.489 122.759 121.300 -0.050 0.000 2.304 252 W HA -0.274 4.387 4.660 0.001 0.000 0.315 252 W C 1.566 178.036 176.519 -0.082 0.000 1.233 252 W CA 2.030 59.338 57.345 -0.061 0.000 1.261 252 W CB -0.252 29.163 29.460 -0.075 0.000 1.150 252 W HN 0.076 nan 8.180 nan 0.000 0.494 253 I N 0.495 121.241 120.570 0.293 0.000 2.151 253 I HA -0.364 3.806 4.170 0.001 0.000 0.243 253 I C 1.935 178.017 176.117 -0.058 0.000 1.080 253 I CA 1.974 63.351 61.300 0.127 0.000 1.339 253 I CB -0.729 37.291 38.000 0.035 0.000 1.039 253 I HN -0.010 nan 8.210 nan 0.000 0.409 254 D N 0.577 120.950 120.400 -0.045 0.000 2.309 254 D HA -0.150 4.491 4.640 0.001 0.000 0.212 254 D C 1.047 177.266 176.300 -0.134 0.000 0.968 254 D CA 1.103 55.064 54.000 -0.064 0.000 0.882 254 D CB -0.112 40.668 40.800 -0.033 0.000 0.918 254 D HN 0.541 nan 8.370 nan 0.000 0.503 255 E N -0.313 119.742 120.200 -0.242 0.000 2.685 255 E HA 0.180 4.531 4.350 0.001 0.000 0.208 255 E C 0.496 176.802 176.600 -0.490 0.000 0.996 255 E CA -0.156 56.061 56.400 -0.305 0.000 1.054 255 E CB 0.573 30.109 29.700 -0.274 0.000 1.075 255 E HN 0.094 nan 8.360 nan 0.000 0.460 256 N N -0.767 117.611 118.700 -0.535 0.000 2.003 256 N HA -0.008 4.732 4.740 0.001 0.000 0.271 256 N C -0.262 175.073 175.510 -0.291 0.000 1.166 256 N CA 0.177 52.848 53.050 -0.631 0.000 0.760 256 N CB 1.336 38.868 38.487 -1.592 0.000 1.607 256 N HN -0.146 nan 8.380 nan 0.000 0.588 257 S N 2.188 117.787 115.700 -0.167 0.000 2.564 257 S HA 0.278 4.749 4.470 0.001 0.000 0.141 257 S C -2.917 171.718 174.600 0.058 0.000 1.474 257 S CA -0.703 57.528 58.200 0.051 0.000 1.236 257 S CB 0.856 64.219 63.200 0.272 0.000 1.481 257 S HN -0.023 nan 8.310 nan 0.000 0.397 258 P HA 0.370 nan 4.420 nan 0.000 0.272 258 P C 1.014 178.331 177.300 0.030 0.000 1.223 258 P CA 0.932 64.034 63.100 0.005 0.000 0.784 258 P CB 0.981 32.665 31.700 -0.027 0.000 0.923 259 G N 1.908 110.729 108.800 0.035 0.000 2.383 259 G HA2 -0.192 3.769 3.960 0.001 0.000 0.229 259 G HA3 -0.192 3.769 3.960 0.001 0.000 0.229 259 G C -0.009 174.931 174.900 0.067 0.000 1.089 259 G CA -0.064 45.057 45.100 0.034 0.000 0.640 259 G HN 0.580 nan 8.290 nan 0.000 0.510 260 D N 2.587 123.056 120.400 0.114 0.000 2.493 260 D HA 0.326 4.967 4.640 0.001 0.000 0.240 260 D C 0.863 177.281 176.300 0.197 0.000 1.142 260 D CA 1.009 55.112 54.000 0.171 0.000 0.872 260 D CB 0.643 41.632 40.800 0.315 0.000 1.173 260 D HN 0.276 nan 8.370 nan 0.000 0.467 261 T N 2.243 116.892 114.554 0.159 0.000 2.940 261 T HA 0.190 4.540 4.350 0.001 0.000 0.309 261 T C 0.484 175.321 174.700 0.227 0.000 1.056 261 T CA -0.185 62.010 62.100 0.157 0.000 1.137 261 T CB 0.552 69.495 68.868 0.124 0.000 0.976 261 T HN 0.215 nan 8.240 nan 0.000 0.547 262 L N 4.568 125.902 121.223 0.184 0.000 2.345 262 L HA 0.542 4.882 4.340 0.001 0.000 0.274 262 L C -1.045 175.911 176.870 0.143 0.000 0.999 262 L CA -0.681 54.272 54.840 0.188 0.000 0.849 262 L CB 0.516 42.657 42.059 0.135 0.000 1.220 262 L HN 0.643 nan 8.230 nan 0.000 0.422 263 I N 7.631 128.286 120.570 0.141 0.000 2.347 263 I HA 0.326 4.497 4.170 0.001 0.000 0.283 263 I C -1.839 174.323 176.117 0.075 0.000 1.058 263 I CA -1.670 59.695 61.300 0.107 0.000 1.202 263 I CB 1.216 39.275 38.000 0.098 0.000 1.386 263 I HN 0.441 nan 8.210 nan 0.000 0.475 267 V N 3.824 123.671 119.914 -0.111 0.000 2.439 267 V HA -0.242 3.879 4.120 0.001 0.000 0.253 267 V C 2.918 178.998 176.094 -0.024 0.000 1.074 267 V CA 2.719 65.011 62.300 -0.013 0.000 1.076 267 V CB -1.274 30.548 31.823 -0.002 0.000 0.664 267 V HN 0.930 nan 8.190 nan 0.000 0.461 268 A N -0.488 122.300 122.820 -0.054 0.000 1.877 268 A HA -0.224 4.097 4.320 0.001 0.000 0.216 268 A C 2.094 179.695 177.584 0.029 0.000 1.186 268 A CA 2.035 54.052 52.037 -0.033 0.000 0.620 268 A CB -0.637 18.337 19.000 -0.043 0.000 0.822 268 A HN 0.526 nan 8.150 nan 0.000 0.443 269 F N 0.839 120.760 119.950 -0.048 0.000 2.128 269 F HA -0.074 4.454 4.527 0.001 0.000 0.295 269 F C 2.256 178.053 175.800 -0.006 0.000 1.100 269 F CA 1.818 59.823 58.000 0.008 0.000 1.260 269 F CB -0.215 38.833 39.000 0.081 0.000 1.009 269 F HN 0.194 nan 8.300 nan 0.000 0.476 270 E N 0.554 120.666 120.200 -0.146 0.000 2.049 270 E HA -0.290 4.061 4.350 0.001 0.000 0.198 270 E C 2.092 178.542 176.600 -0.249 0.000 1.007 270 E CA 1.656 57.928 56.400 -0.214 0.000 0.809 270 E CB -0.739 28.944 29.700 -0.029 0.000 0.749 270 E HN 0.490 nan 8.360 nan 0.000 0.450 271 E N 1.360 121.463 120.200 -0.161 0.000 2.048 271 E HA -0.236 4.115 4.350 0.001 0.000 0.202 271 E C 2.137 178.602 176.600 -0.224 0.000 1.021 271 E CA 1.951 58.257 56.400 -0.158 0.000 0.825 271 E CB -0.302 29.336 29.700 -0.104 0.000 0.756 271 E HN 0.128 nan 8.360 nan 0.000 0.454 272 R N -0.725 119.625 120.500 -0.251 0.000 2.127 272 R HA -0.141 4.199 4.340 0.001 0.000 0.238 272 R C 2.220 178.251 176.300 -0.448 0.000 1.134 272 R CA 1.271 57.185 56.100 -0.309 0.000 0.975 272 R CB -0.362 29.807 30.300 -0.218 0.000 0.865 272 R HN 0.272 nan 8.270 nan 0.000 0.447 273 L N 0.716 121.653 121.223 -0.477 0.000 2.201 273 L HA -0.113 4.228 4.340 0.001 0.000 0.212 273 L C 2.273 179.007 176.870 -0.227 0.000 1.105 273 L CA 2.159 56.784 54.840 -0.360 0.000 0.775 273 L CB -0.715 41.087 42.059 -0.428 0.000 0.913 273 L HN 0.365 nan 8.230 nan 0.000 0.440 274 T N -4.169 110.246 114.554 -0.232 0.000 3.025 274 T HA -0.112 4.238 4.350 0.001 0.000 0.270 274 T C 1.480 176.079 174.700 -0.169 0.000 1.126 274 T CA 0.998 63.001 62.100 -0.161 0.000 1.105 274 T CB -0.538 68.237 68.868 -0.155 0.000 0.884 274 T HN 0.318 nan 8.240 nan 0.000 0.522 275 N N 0.323 118.840 118.700 -0.304 0.000 2.398 275 N HA 0.202 4.943 4.740 0.001 0.000 0.188 275 N C -0.355 175.009 175.510 -0.243 0.000 1.122 275 N CA 0.190 53.042 53.050 -0.329 0.000 0.866 275 N CB 0.065 38.260 38.487 -0.486 0.000 0.970 275 N HN 0.511 nan 8.380 nan 0.000 0.462 276 F N 0.594 120.510 119.950 -0.057 0.000 2.507 276 F HA 0.222 4.749 4.527 0.001 0.000 0.327 276 F C 1.174 176.953 175.800 -0.034 0.000 1.068 276 F CA -1.330 56.647 58.000 -0.039 0.000 0.965 276 F CB 1.282 40.260 39.000 -0.036 0.000 1.192 276 F HN -0.208 nan 8.300 nan 0.000 0.476 277 T N -1.800 112.875 114.554 0.202 0.000 2.860 277 T HA 0.109 4.460 4.350 0.001 0.000 0.299 277 T C 0.917 175.660 174.700 0.071 0.000 1.045 277 T CA -0.649 61.506 62.100 0.091 0.000 1.071 277 T CB 1.017 69.919 68.868 0.057 0.000 0.985 277 T HN 0.726 nan 8.240 nan 0.000 0.537 278 E N 0.571 120.797 120.200 0.043 0.000 2.169 278 E HA -0.288 4.062 4.350 0.001 0.000 0.202 278 E C 1.864 178.479 176.600 0.024 0.000 1.016 278 E CA 1.841 58.261 56.400 0.034 0.000 0.817 278 E CB -0.079 29.635 29.700 0.024 0.000 0.736 278 E HN 0.880 nan 8.360 nan 0.000 0.462 279 E N 0.917 121.123 120.200 0.011 0.000 2.005 279 E HA -0.177 4.174 4.350 0.001 0.000 0.191 279 E C 2.027 178.602 176.600 -0.042 0.000 0.987 279 E CA 0.895 57.289 56.400 -0.010 0.000 0.814 279 E CB 0.105 29.797 29.700 -0.014 0.000 0.772 279 E HN 0.201 nan 8.360 nan 0.000 0.453 280 E N 0.243 120.398 120.200 -0.076 0.000 2.136 280 E HA -0.300 4.050 4.350 0.001 0.000 0.202 280 E C 2.002 178.440 176.600 -0.271 0.000 1.019 280 E CA 1.002 57.269 56.400 -0.222 0.000 0.819 280 E CB -0.251 29.278 29.700 -0.286 0.000 0.739 280 E HN 0.341 nan 8.360 nan 0.000 0.458 281 A N 1.124 123.907 122.820 -0.062 0.000 1.948 281 A HA -0.215 4.105 4.320 0.001 0.000 0.220 281 A C 2.171 179.774 177.584 0.032 0.000 1.177 281 A CA 1.391 53.467 52.037 0.064 0.000 0.636 281 A CB -0.610 18.462 19.000 0.121 0.000 0.815 281 A HN 0.176 nan 8.150 nan 0.000 0.449 282 I N -0.978 119.595 120.570 0.005 0.000 2.193 282 I HA -0.220 3.951 4.170 0.001 0.000 0.240 282 I C 2.583 178.695 176.117 -0.009 0.000 1.084 282 I CA 1.604 62.914 61.300 0.017 0.000 1.365 282 I CB -0.521 37.486 38.000 0.011 0.000 1.064 282 I HN 0.520 nan 8.210 nan 0.000 0.410 283 E N 1.350 121.515 120.200 -0.059 0.000 2.070 283 E HA -0.338 4.013 4.350 0.001 0.000 0.197 283 E C 2.043 178.601 176.600 -0.071 0.000 1.004 283 E CA 2.065 58.421 56.400 -0.074 0.000 0.805 283 E CB 0.005 29.636 29.700 -0.116 0.000 0.744 283 E HN 0.385 nan 8.360 nan 0.000 0.451 284 E N 0.233 120.358 120.200 -0.125 0.000 2.077 284 E HA -0.157 4.194 4.350 0.001 0.000 0.193 284 E C 2.025 178.676 176.600 0.086 0.000 0.989 284 E CA 1.574 57.938 56.400 -0.060 0.000 0.800 284 E CB -0.621 28.987 29.700 -0.153 0.000 0.746 284 E HN 0.317 nan 8.360 nan 0.000 0.452 285 C N 0.395 119.767 119.300 0.120 0.000 2.422 285 C HA -0.013 4.448 4.460 0.001 0.000 0.279 285 C C 2.553 177.590 174.990 0.077 0.000 1.305 285 C CA 1.115 60.235 59.018 0.171 0.000 1.757 285 C CB -0.741 27.110 27.740 0.185 0.000 1.962 285 C HN 0.486 nan 8.230 nan 0.000 0.499 286 K N 0.763 121.186 120.400 0.039 0.000 2.031 286 K HA -0.102 4.219 4.320 0.001 0.000 0.205 286 K C 2.109 178.712 176.600 0.004 0.000 1.049 286 K CA 1.213 57.509 56.287 0.014 0.000 0.939 286 K CB -0.095 32.407 32.500 0.004 0.000 0.717 286 K HN 0.398 nan 8.250 nan 0.000 0.438 287 K N 0.434 120.836 120.400 0.004 0.000 2.103 287 K HA -0.135 4.186 4.320 0.001 0.000 0.207 287 K C 1.867 178.468 176.600 0.002 0.000 1.048 287 K CA 1.267 57.555 56.287 0.001 0.000 0.930 287 K CB -0.066 32.434 32.500 0.000 0.000 0.716 287 K HN 0.198 nan 8.250 nan 0.000 0.444 288 L N 0.466 121.696 121.223 0.013 0.000 2.558 288 L HA 0.013 4.353 4.340 0.001 0.000 0.225 288 L C -0.000 176.832 176.870 -0.063 0.000 1.128 288 L CA -0.219 54.612 54.840 -0.015 0.000 0.868 288 L CB -0.472 41.591 42.059 0.007 0.000 1.006 288 L HN 0.323 nan 8.230 nan 0.000 0.454 289 N N 0.589 119.265 118.700 -0.041 0.000 2.641 289 N HA -0.196 4.545 4.740 0.001 0.000 0.267 289 N C -0.379 175.068 175.510 -0.105 0.000 1.087 289 N CA 1.062 54.077 53.050 -0.058 0.000 0.731 289 N CB -0.562 37.887 38.487 -0.063 0.000 0.886 289 N HN 0.362 nan 8.380 nan 0.000 0.547 290 T N -0.218 114.292 114.554 -0.074 0.000 2.677 290 T HA 0.631 4.982 4.350 0.001 0.000 0.305 290 T C -2.079 172.649 174.700 0.046 0.000 1.569 290 T CA -0.283 61.748 62.100 -0.115 0.000 0.984 290 T CB 0.748 69.412 68.868 -0.341 0.000 1.629 290 T HN 0.583 nan 8.240 nan 0.000 0.494 291 K N 0.306 120.785 120.400 0.132 0.000 2.532 291 K HA 0.742 5.063 4.320 0.001 0.000 0.265 291 K C -0.299 176.538 176.600 0.394 0.000 0.948 291 K CA -0.827 55.603 56.287 0.239 0.000 0.842 291 K CB 1.802 34.393 32.500 0.151 0.000 1.392 291 K HN 0.523 nan 8.250 nan 0.000 0.436 295 P HA -0.286 nan 4.420 nan 0.000 0.216 295 P C 1.158 178.490 177.300 0.053 0.000 1.167 295 P CA 2.132 65.251 63.100 0.032 0.000 0.914 295 P CB 0.014 31.736 31.700 0.036 0.000 0.793 296 K N 0.281 120.726 120.400 0.075 0.000 2.020 296 K HA -0.153 4.168 4.320 0.001 0.000 0.212 296 K C 2.346 179.013 176.600 0.113 0.000 1.050 296 K CA 1.569 57.910 56.287 0.090 0.000 0.929 296 K CB -1.349 31.211 32.500 0.101 0.000 0.714 296 K HN 0.113 nan 8.250 nan 0.000 0.443 297 I N 0.052 120.692 120.570 0.117 0.000 2.069 297 I HA -0.323 3.848 4.170 0.001 0.000 0.237 297 I C 2.151 178.395 176.117 0.212 0.000 1.053 297 I CA 1.486 62.881 61.300 0.158 0.000 1.311 297 I CB -0.381 37.681 38.000 0.103 0.000 1.030 297 I HN 0.128 nan 8.210 nan 0.000 0.398 298 I N 0.139 120.794 120.570 0.142 0.000 2.151 298 I HA -0.283 3.887 4.170 0.001 0.000 0.243 298 I C 2.428 178.647 176.117 0.171 0.000 1.080 298 I CA 1.473 62.869 61.300 0.161 0.000 1.339 298 I CB -0.653 37.379 38.000 0.053 0.000 1.039 298 I HN 0.013 nan 8.210 nan 0.000 0.409 299 V N 0.068 120.047 119.914 0.108 0.000 2.255 299 V HA -0.345 3.775 4.120 0.001 0.000 0.247 299 V C 2.449 178.639 176.094 0.160 0.000 1.051 299 V CA 2.550 64.910 62.300 0.101 0.000 1.018 299 V CB -1.224 30.633 31.823 0.058 0.000 0.641 299 V HN 0.490 nan 8.190 nan 0.000 0.445 300 T N 0.255 114.903 114.554 0.157 0.000 2.737 300 T HA -0.182 4.169 4.350 0.001 0.000 0.269 300 T C 1.832 176.616 174.700 0.139 0.000 1.040 300 T CA 1.632 63.820 62.100 0.147 0.000 1.142 300 T CB -0.700 68.266 68.868 0.163 0.000 0.861 300 T HN 0.648 nan 8.240 nan 0.000 0.456 301 G N -0.142 108.783 108.800 0.208 0.000 2.434 301 G HA2 -0.209 3.752 3.960 0.001 0.000 0.214 301 G HA3 -0.209 3.752 3.960 0.001 0.000 0.214 301 G C 1.309 176.278 174.900 0.114 0.000 1.202 301 G CA 0.629 45.800 45.100 0.118 0.000 0.788 301 G HN 0.497 nan 8.290 nan 0.000 0.539 302 Y N 2.082 122.412 120.300 0.049 0.000 2.139 302 Y HA -0.242 4.309 4.550 0.001 0.000 0.282 302 Y C 2.780 178.684 175.900 0.005 0.000 1.179 302 Y CA 2.292 60.403 58.100 0.018 0.000 1.161 302 Y CB -0.105 38.357 38.460 0.004 0.000 0.970 302 Y HN 0.144 nan 8.280 nan 0.000 0.511 303 N N 0.014 118.819 118.700 0.175 0.000 2.106 303 N HA -0.143 4.598 4.740 0.001 0.000 0.188 303 N C 2.043 177.554 175.510 0.002 0.000 1.029 303 N CA 1.379 54.477 53.050 0.081 0.000 0.848 303 N CB -0.908 37.639 38.487 0.101 0.000 1.007 303 N HN 0.472 nan 8.380 nan 0.000 0.423 304 A N 1.250 124.071 122.820 0.001 0.000 1.997 304 A HA -0.106 4.215 4.320 0.001 0.000 0.221 304 A C 2.066 179.624 177.584 -0.044 0.000 1.172 304 A CA 1.072 53.092 52.037 -0.028 0.000 0.645 304 A CB -0.778 18.191 19.000 -0.053 0.000 0.813 304 A HN 0.281 nan 8.150 nan 0.000 0.454 305 L N -0.714 120.465 121.223 -0.073 0.000 2.650 305 L HA 0.012 4.353 4.340 0.001 0.000 0.235 305 L C 0.145 176.955 176.870 -0.100 0.000 1.149 305 L CA -0.104 54.683 54.840 -0.088 0.000 0.887 305 L CB -0.539 41.442 42.059 -0.130 0.000 1.021 305 L HN 0.401 nan 8.230 nan 0.000 0.441 306 N N 0.897 119.548 118.700 -0.083 0.000 2.740 306 N HA -0.168 4.572 4.740 0.001 0.000 0.248 306 N C -0.633 174.802 175.510 -0.125 0.000 1.062 306 N CA 0.830 53.838 53.050 -0.070 0.000 0.704 306 N CB -1.170 37.298 38.487 -0.031 0.000 0.968 306 N HN 0.294 nan 8.380 nan 0.000 0.547 307 L N 0.452 121.532 121.223 -0.238 0.000 2.334 307 L HA 0.730 5.071 4.340 0.001 0.000 0.273 307 L C 1.029 177.804 176.870 -0.159 0.000 1.013 307 L CA -0.934 53.690 54.840 -0.359 0.000 0.816 307 L CB 1.612 43.150 42.059 -0.868 0.000 1.278 307 L HN 0.154 nan 8.230 nan 0.000 0.431 308 I N -0.715 119.851 120.570 -0.006 0.000 3.467 308 I HA 0.700 4.871 4.170 0.001 0.000 0.314 308 I C -1.473 174.734 176.117 0.151 0.000 1.177 308 I CA -0.795 60.590 61.300 0.141 0.000 0.943 308 I CB 2.497 40.535 38.000 0.063 0.000 1.338 308 I HN 0.666 nan 8.210 nan 0.000 0.482 309 N N 0.272 119.009 118.700 0.062 0.000 2.825 309 N HA 0.479 5.219 4.740 0.001 0.000 0.253 309 N C -1.867 173.558 175.510 -0.141 0.000 1.426 309 N CA -0.643 52.372 53.050 -0.058 0.000 0.851 309 N CB 1.811 40.170 38.487 -0.213 0.000 1.470 309 N HN 0.900 nan 8.380 nan 0.000 0.517 310 Y N -2.050 118.096 120.300 -0.258 0.000 2.609 310 Y HA 0.844 5.395 4.550 0.001 0.000 0.342 310 Y C -1.562 174.150 175.900 -0.314 0.000 1.058 310 Y CA -1.294 56.648 58.100 -0.263 0.000 1.055 310 Y CB 1.139 39.627 38.460 0.047 0.000 1.292 310 Y HN 0.352 nan 8.280 nan 0.000 0.476 311 F N -0.094 120.094 119.950 0.395 0.000 2.613 311 F HA 0.754 5.282 4.527 0.001 0.000 0.342 311 F C -0.133 175.898 175.800 0.384 0.000 1.066 311 F CA -1.022 57.169 58.000 0.317 0.000 1.002 311 F CB 2.296 41.441 39.000 0.242 0.000 1.319 311 F HN 0.576 nan 8.300 nan 0.000 0.495 312 T N -1.493 113.399 114.554 0.563 0.000 3.038 312 T HA 0.543 4.894 4.350 0.001 0.000 0.344 312 T C -0.983 173.843 174.700 0.209 0.000 1.054 312 T CA -0.687 61.632 62.100 0.364 0.000 1.092 312 T CB -0.434 68.694 68.868 0.435 0.000 1.031 312 T HN 0.621 nan 8.240 nan 0.000 0.482 313 C N 2.142 121.440 119.300 -0.004 0.000 2.398 313 C HA 1.038 5.499 4.460 0.001 0.000 0.364 313 C C 1.166 176.013 174.990 -0.239 0.000 1.219 313 C CA -0.208 58.577 59.018 -0.389 0.000 2.312 313 C CB 0.411 27.445 27.740 -1.177 0.000 2.428 313 C HN 1.342 nan 8.230 nan 0.000 0.564 314 G N 0.965 109.659 108.800 -0.177 0.000 2.473 314 G HA2 0.339 4.300 3.960 0.001 0.000 0.298 314 G HA3 0.339 4.300 3.960 0.001 0.000 0.298 314 G C -0.001 175.016 174.900 0.195 0.000 1.575 314 G CA -0.342 44.841 45.100 0.138 0.000 0.846 314 G HN 0.548 nan 8.290 nan 0.000 0.585 315 E N 0.497 120.835 120.200 0.230 0.000 2.208 315 E HA -0.166 4.185 4.350 0.001 0.000 0.202 315 E C 1.386 178.050 176.600 0.107 0.000 1.014 315 E CA 1.589 58.081 56.400 0.153 0.000 0.819 315 E CB 0.227 29.986 29.700 0.098 0.000 0.735 315 E HN 0.601 nan 8.360 nan 0.000 0.469 316 D N 0.184 120.648 120.400 0.107 0.000 2.110 316 D HA -0.008 4.633 4.640 0.001 0.000 0.202 316 D C 0.730 177.086 176.300 0.092 0.000 0.975 316 D CA 0.726 54.782 54.000 0.094 0.000 0.839 316 D CB 0.446 41.308 40.800 0.104 0.000 0.996 316 D HN 0.153 nan 8.370 nan 0.000 0.464 317 E N -0.409 119.852 120.200 0.101 0.000 2.390 317 E HA 0.405 4.756 4.350 0.001 0.000 0.277 317 E C -1.793 174.852 176.600 0.075 0.000 0.939 317 E CA -0.525 55.934 56.400 0.097 0.000 0.769 317 E CB 2.636 32.415 29.700 0.131 0.000 1.251 317 E HN -0.305 nan 8.360 nan 0.000 0.450 318 V N 3.526 123.482 119.914 0.070 0.000 2.409 318 V HA 0.494 4.615 4.120 0.001 0.000 0.290 318 V C -0.464 175.765 176.094 0.226 0.000 1.017 318 V CA -0.601 61.735 62.300 0.060 0.000 0.841 318 V CB 1.467 33.226 31.823 -0.107 0.000 1.003 318 V HN 0.580 nan 8.190 nan 0.000 0.426 319 R N 2.871 123.517 120.500 0.243 0.000 2.621 319 R HA 0.639 4.979 4.340 0.001 0.000 0.292 319 R C -0.581 175.693 176.300 -0.043 0.000 0.969 319 R CA -0.268 55.861 56.100 0.048 0.000 0.887 319 R CB 1.947 32.099 30.300 -0.247 0.000 1.180 319 R HN 0.650 nan 8.270 nan 0.000 0.450 320 S N 3.946 119.515 115.700 -0.219 0.000 2.452 320 S HA 0.382 4.852 4.470 0.001 0.000 0.284 320 S C -1.353 172.866 174.600 -0.635 0.000 1.171 320 S CA -0.618 57.406 58.200 -0.293 0.000 1.064 320 S CB 0.271 63.295 63.200 -0.294 0.000 0.967 320 S HN 0.449 nan 8.310 nan 0.000 0.484 321 W N 3.151 124.175 121.300 -0.459 0.000 2.429 321 W HA 0.363 5.024 4.660 0.001 0.000 0.314 321 W C 0.418 176.761 176.519 -0.294 0.000 1.062 321 W CA -0.737 56.362 57.345 -0.410 0.000 1.211 321 W CB 0.851 29.916 29.460 -0.658 0.000 1.305 321 W HN 0.383 nan 8.180 nan 0.000 0.476 322 T N 5.295 119.889 114.554 0.066 0.000 2.851 322 T HA 0.527 4.878 4.350 0.001 0.000 0.298 322 T C -0.034 174.733 174.700 0.111 0.000 0.977 322 T CA -0.048 62.118 62.100 0.110 0.000 1.126 322 T CB -0.035 68.911 68.868 0.130 0.000 0.916 322 T HN 0.386 nan 8.240 nan 0.000 0.529 323 I N -0.346 120.280 120.570 0.094 0.000 3.191 323 I HA 0.708 4.878 4.170 0.001 0.000 0.313 323 I C -0.584 175.542 176.117 0.014 0.000 1.193 323 I CA -1.633 59.719 61.300 0.088 0.000 0.968 323 I CB 1.677 39.786 38.000 0.181 0.000 1.262 323 I HN 0.130 nan 8.210 nan 0.000 0.456 324 R N 1.993 122.491 120.500 -0.003 0.000 2.441 324 R HA 0.263 4.604 4.340 0.001 0.000 0.284 324 R C 0.886 177.170 176.300 -0.026 0.000 1.070 324 R CA -0.508 55.572 56.100 -0.032 0.000 1.047 324 R CB 1.010 31.290 30.300 -0.034 0.000 1.016 324 R HN 0.704 nan 8.270 nan 0.000 0.477 325 K N 1.336 121.716 120.400 -0.033 0.000 2.227 325 K HA -0.202 4.118 4.320 0.001 0.000 0.208 325 K C 1.072 177.650 176.600 -0.037 0.000 1.045 325 K CA 2.177 58.448 56.287 -0.027 0.000 0.931 325 K CB 0.005 32.491 32.500 -0.023 0.000 0.721 325 K HN 0.776 nan 8.250 nan 0.000 0.469 326 G N 0.449 109.224 108.800 -0.042 0.000 3.863 326 G HA2 0.074 4.034 3.960 0.001 0.000 0.290 326 G HA3 0.074 4.034 3.960 0.001 0.000 0.290 326 G C -0.207 174.650 174.900 -0.072 0.000 1.018 326 G CA -0.354 44.711 45.100 -0.058 0.000 0.824 326 G HN 0.041 nan 8.290 nan 0.000 0.507 327 T N 1.204 115.720 114.554 -0.064 0.000 2.926 327 T HA 0.260 4.611 4.350 0.001 0.000 0.307 327 T C 0.244 174.876 174.700 -0.114 0.000 1.059 327 T CA 0.382 62.439 62.100 -0.072 0.000 1.122 327 T CB 1.551 70.396 68.868 -0.037 0.000 0.972 327 T HN 0.099 nan 8.240 nan 0.000 0.545 328 K N 1.202 121.527 120.400 -0.125 0.000 2.138 328 K HA 0.563 4.883 4.320 0.001 0.000 0.263 328 K C 1.415 177.900 176.600 -0.192 0.000 0.965 328 K CA -0.625 55.574 56.287 -0.146 0.000 0.868 328 K CB 1.363 33.797 32.500 -0.111 0.000 1.083 328 K HN 0.596 nan 8.250 nan 0.000 0.443 329 A N 4.854 127.598 122.820 -0.128 0.000 1.920 329 A HA -0.239 4.082 4.320 0.001 0.000 0.229 329 A C -0.844 176.279 177.584 -0.769 0.000 1.516 329 A CA 2.151 54.056 52.037 -0.221 0.000 0.714 329 A CB -1.809 17.247 19.000 0.093 0.000 0.845 329 A HN 0.667 nan 8.150 nan 0.000 0.493 330 P HA -0.190 nan 4.420 nan 0.000 0.213 330 P C 1.467 178.355 177.300 -0.686 0.000 1.170 330 P CA 1.878 64.283 63.100 -1.158 0.000 0.902 330 P CB -0.194 31.099 31.700 -0.678 0.000 0.789 331 Q N -0.440 119.113 119.800 -0.411 0.000 2.061 331 Q HA -0.160 4.181 4.340 0.001 0.000 0.204 331 Q C 2.317 178.162 176.000 -0.260 0.000 0.984 331 Q CA 2.182 57.828 55.803 -0.261 0.000 0.846 331 Q CB -1.674 26.968 28.738 -0.161 0.000 0.902 331 Q HN 0.176 nan 8.270 nan 0.000 0.421 332 A N 0.776 123.432 122.820 -0.274 0.000 1.903 332 A HA -0.226 4.095 4.320 0.001 0.000 0.219 332 A C 2.301 179.728 177.584 -0.263 0.000 1.191 332 A CA 2.217 54.171 52.037 -0.138 0.000 0.638 332 A CB -1.204 17.687 19.000 -0.182 0.000 0.823 332 A HN 0.418 nan 8.150 nan 0.000 0.451 333 A N -0.743 121.545 122.820 -0.886 0.000 1.930 333 A HA 0.158 4.479 4.320 0.001 0.000 0.217 333 A C 2.433 179.710 177.584 -0.513 0.000 1.175 333 A CA 1.831 53.023 52.037 -1.408 0.000 0.627 333 A CB -1.415 16.184 19.000 -2.336 0.000 0.815 333 A HN 0.851 nan 8.150 nan 0.000 0.443 334 G N -0.201 108.389 108.800 -0.351 0.000 2.475 334 G HA2 -0.182 3.779 3.960 0.001 0.000 0.220 334 G HA3 -0.182 3.779 3.960 0.001 0.000 0.220 334 G C 1.484 176.347 174.900 -0.061 0.000 1.125 334 G CA 1.285 46.301 45.100 -0.139 0.000 0.755 334 G HN 0.331 nan 8.290 nan 0.000 0.565 335 V N 1.161 121.040 119.914 -0.059 0.000 2.278 335 V HA -0.271 3.850 4.120 0.001 0.000 0.251 335 V C 2.753 178.838 176.094 -0.014 0.000 1.062 335 V CA 1.953 64.267 62.300 0.024 0.000 1.038 335 V CB -0.419 31.475 31.823 0.117 0.000 0.646 335 V HN 0.445 nan 8.190 nan 0.000 0.447 336 I N -1.837 118.616 120.570 -0.195 0.000 2.141 336 I HA -0.054 4.117 4.170 0.001 0.000 0.236 336 I C 0.809 176.741 176.117 -0.307 0.000 1.071 336 I CA 1.125 62.192 61.300 -0.389 0.000 1.345 336 I CB -0.150 37.569 38.000 -0.468 0.000 1.066 336 I HN 0.365 nan 8.210 nan 0.000 0.406 337 H N -0.074 119.023 119.070 0.044 0.000 2.782 337 H HA 0.222 4.779 4.556 0.001 0.000 0.347 337 H C 0.708 175.918 175.328 -0.197 0.000 1.038 337 H CA -0.557 55.358 56.048 -0.222 0.000 1.255 337 H CB 1.767 31.110 29.762 -0.697 0.000 1.623 337 H HN -0.044 nan 8.280 nan 0.000 0.525 338 T N 1.477 116.028 114.554 -0.004 0.000 2.685 338 T HA -0.190 4.161 4.350 0.001 0.000 0.268 338 T C 1.253 175.921 174.700 -0.054 0.000 1.034 338 T CA 1.779 63.861 62.100 -0.030 0.000 1.149 338 T CB 0.079 68.933 68.868 -0.024 0.000 0.860 338 T HN 0.574 nan 8.240 nan 0.000 0.449 339 D N 0.763 121.095 120.400 -0.114 0.000 2.116 339 D HA -0.113 4.528 4.640 0.001 0.000 0.193 339 D C 1.893 178.189 176.300 -0.006 0.000 0.998 339 D CA 1.077 55.014 54.000 -0.105 0.000 0.836 339 D CB -0.607 40.074 40.800 -0.198 0.000 0.951 339 D HN 0.450 nan 8.370 nan 0.000 0.449 340 F N 1.229 121.167 119.950 -0.021 0.000 2.106 340 F HA -0.270 4.258 4.527 0.001 0.000 0.299 340 F C 2.653 178.393 175.800 -0.099 0.000 1.082 340 F CA 1.206 59.157 58.000 -0.082 0.000 1.244 340 F CB -0.078 38.741 39.000 -0.301 0.000 0.997 340 F HN 0.026 nan 8.300 nan 0.000 0.486 341 E N 0.479 120.693 120.200 0.023 0.000 2.033 341 E HA -0.163 4.188 4.350 0.001 0.000 0.189 341 E C 2.113 178.739 176.600 0.044 0.000 0.979 341 E CA 0.766 57.117 56.400 -0.081 0.000 0.802 341 E CB 0.072 29.690 29.700 -0.137 0.000 0.763 341 E HN 0.321 nan 8.360 nan 0.000 0.449 342 K N 0.305 120.727 120.400 0.036 0.000 1.987 342 K HA -0.121 4.199 4.320 0.001 0.000 0.216 342 K C 1.754 178.403 176.600 0.083 0.000 1.051 342 K CA 1.335 57.647 56.287 0.042 0.000 0.942 342 K CB -0.232 32.276 32.500 0.014 0.000 0.722 342 K HN 0.060 nan 8.250 nan 0.000 0.444 343 A N 1.129 124.005 122.820 0.093 0.000 2.281 343 A HA 0.045 4.366 4.320 0.001 0.000 0.231 343 A C 0.021 177.690 177.584 0.142 0.000 1.317 343 A CA -0.172 51.921 52.037 0.095 0.000 0.959 343 A CB -0.849 18.195 19.000 0.074 0.000 0.900 343 A HN 0.235 nan 8.150 nan 0.000 0.497 344 F N -1.034 118.921 119.950 0.009 0.000 2.389 344 F HA 0.428 4.956 4.527 0.001 0.000 0.337 344 F C 0.936 176.741 175.800 0.009 0.000 1.112 344 F CA 0.371 58.372 58.000 0.002 0.000 1.192 344 F CB 1.363 40.332 39.000 -0.052 0.000 1.185 344 F HN -0.081 nan 8.300 nan 0.000 0.552 345 V N 3.689 123.125 119.914 -0.797 0.000 3.359 345 V HA 0.165 4.285 4.120 0.001 0.000 0.204 345 V C -0.580 175.048 176.094 -0.777 0.000 1.410 345 V CA 0.790 62.791 62.300 -0.498 0.000 1.303 345 V CB 1.040 32.706 31.823 -0.261 0.000 1.198 345 V HN 0.670 nan 8.190 nan 0.000 0.531 346 V N -2.064 117.208 119.914 -1.070 0.000 3.206 346 V HA 1.051 5.172 4.120 0.001 0.000 0.305 346 V C -0.422 175.354 176.094 -0.530 0.000 1.257 346 V CA -0.086 61.815 62.300 -0.665 0.000 1.057 346 V CB 1.424 33.097 31.823 -0.250 0.000 1.075 346 V HN 0.402 nan 8.190 nan 0.000 0.443 347 G N -0.167 108.644 108.800 0.018 0.000 2.690 347 G HA2 0.695 4.656 3.960 0.001 0.000 0.293 347 G HA3 0.695 4.656 3.960 0.001 0.000 0.293 347 G C -1.790 173.124 174.900 0.023 0.000 1.399 347 G CA -0.661 44.606 45.100 0.278 0.000 0.890 347 G HN 0.805 nan 8.290 nan 0.000 0.485 348 E N 0.180 120.320 120.200 -0.101 0.000 2.092 348 E HA 0.453 4.804 4.350 0.001 0.000 0.271 348 E C -0.414 175.928 176.600 -0.430 0.000 0.919 348 E CA -0.334 55.886 56.400 -0.300 0.000 0.760 348 E CB 1.635 31.208 29.700 -0.212 0.000 1.106 348 E HN 0.257 nan 8.360 nan 0.000 0.408 352 Y N 2.551 123.021 120.300 0.283 0.000 2.102 352 Y HA -0.331 4.220 4.550 0.001 0.000 0.280 352 Y C 2.349 178.348 175.900 0.165 0.000 1.178 352 Y CA 2.873 61.106 58.100 0.222 0.000 1.146 352 Y CB 0.172 38.752 38.460 0.200 0.000 0.968 352 Y HN 0.665 nan 8.280 nan 0.000 0.504 353 Q N 0.638 120.502 119.800 0.108 0.000 2.096 353 Q HA -0.187 4.154 4.340 0.001 0.000 0.204 353 Q C 1.709 177.741 176.000 0.053 0.000 0.982 353 Q CA 2.329 58.158 55.803 0.043 0.000 0.850 353 Q CB -0.468 28.361 28.738 0.152 0.000 0.901 353 Q HN 0.595 nan 8.270 nan 0.000 0.422 354 D N -0.505 119.957 120.400 0.103 0.000 2.084 354 D HA -0.148 4.493 4.640 0.001 0.000 0.196 354 D C 1.861 178.222 176.300 0.103 0.000 0.985 354 D CA 0.966 55.025 54.000 0.098 0.000 0.826 354 D CB -0.428 40.370 40.800 -0.003 0.000 0.978 354 D HN 0.248 nan 8.370 nan 0.000 0.456 355 L N 0.406 121.666 121.223 0.063 0.000 2.042 355 L HA -0.154 4.187 4.340 0.001 0.000 0.210 355 L C 2.104 178.988 176.870 0.023 0.000 1.076 355 L CA 1.346 56.262 54.840 0.126 0.000 0.749 355 L CB -0.685 41.518 42.059 0.241 0.000 0.893 355 L HN -0.043 nan 8.230 nan 0.000 0.432 356 F N 0.027 119.651 119.950 -0.544 0.000 2.293 356 F HA -0.151 4.377 4.527 0.001 0.000 0.300 356 F C 1.985 177.542 175.800 -0.405 0.000 1.086 356 F CA 1.550 58.949 58.000 -1.002 0.000 1.375 356 F CB -0.314 37.809 39.000 -1.462 0.000 1.045 356 F HN 0.218 nan 8.300 nan 0.000 0.516 357 D N -1.398 118.811 120.400 -0.317 0.000 2.289 357 D HA -0.092 4.549 4.640 0.001 0.000 0.207 357 D C 1.249 177.397 176.300 -0.254 0.000 0.966 357 D CA 0.976 54.790 54.000 -0.310 0.000 0.868 357 D CB -0.105 40.663 40.800 -0.054 0.000 0.943 357 D HN 0.374 nan 8.370 nan 0.000 0.514 358 Y N 0.690 120.898 120.300 -0.154 0.000 2.442 358 Y HA 0.093 4.644 4.550 0.001 0.000 0.250 358 Y C 0.501 176.382 175.900 -0.032 0.000 1.113 358 Y CA -0.335 57.720 58.100 -0.075 0.000 1.273 358 Y CB 0.469 38.910 38.460 -0.031 0.000 1.138 358 Y HN -0.262 nan 8.280 nan 0.000 0.522 359 K N 0.948 121.449 120.400 0.167 0.000 3.035 359 K HA -0.239 4.082 4.320 0.001 0.000 0.262 359 K C -0.105 176.557 176.600 0.103 0.000 1.024 359 K CA 1.281 57.694 56.287 0.210 0.000 0.748 359 K CB -2.346 30.210 32.500 0.093 0.000 1.247 359 K HN 0.431 nan 8.250 nan 0.000 0.482 360 T N -2.615 112.014 114.554 0.125 0.000 3.248 360 T HA 0.074 4.425 4.350 0.001 0.000 0.400 360 T C 0.744 175.477 174.700 0.056 0.000 1.758 360 T CA 0.148 62.259 62.100 0.017 0.000 1.080 360 T CB 1.078 69.935 68.868 -0.019 0.000 1.694 360 T HN 0.260 nan 8.240 nan 0.000 0.483 361 E N 2.364 122.581 120.200 0.028 0.000 2.033 361 E HA -0.215 4.136 4.350 0.001 0.000 0.199 361 E C 1.646 178.221 176.600 -0.042 0.000 1.011 361 E CA 2.173 58.596 56.400 0.040 0.000 0.815 361 E CB -0.055 29.656 29.700 0.018 0.000 0.755 361 E HN 0.634 nan 8.360 nan 0.000 0.451 362 N N 0.658 119.315 118.700 -0.073 0.000 2.037 362 N HA -0.276 4.464 4.740 0.001 0.000 0.196 362 N C 1.835 177.323 175.510 -0.038 0.000 1.034 362 N CA 1.471 54.471 53.050 -0.084 0.000 0.861 362 N CB -0.704 37.743 38.487 -0.066 0.000 1.039 362 N HN 0.261 nan 8.380 nan 0.000 0.427 363 A N 1.772 124.611 122.820 0.032 0.000 1.863 363 A HA -0.292 4.028 4.320 0.001 0.000 0.218 363 A C 2.932 180.545 177.584 0.048 0.000 1.233 363 A CA 2.704 54.834 52.037 0.155 0.000 0.655 363 A CB -1.519 17.669 19.000 0.314 0.000 0.839 363 A HN 0.686 nan 8.150 nan 0.000 0.454 364 C N -1.188 117.970 119.300 -0.237 0.000 2.422 364 C HA 0.026 4.487 4.460 0.001 0.000 0.279 364 C C 2.649 177.448 174.990 -0.319 0.000 1.305 364 C CA 1.212 59.764 59.018 -0.777 0.000 1.757 364 C CB -1.619 25.708 27.740 -0.688 0.000 1.962 364 C HN 0.662 nan 8.230 nan 0.000 0.499 365 R N 1.634 122.047 120.500 -0.146 0.000 2.152 365 R HA -0.035 4.305 4.340 0.001 0.000 0.232 365 R C 2.254 178.498 176.300 -0.094 0.000 1.117 365 R CA 1.541 57.579 56.100 -0.103 0.000 0.981 365 R CB -0.378 29.777 30.300 -0.242 0.000 0.870 365 R HN 0.622 nan 8.270 nan 0.000 0.451 366 A N -0.074 122.696 122.820 -0.083 0.000 2.016 366 A HA 0.148 4.468 4.320 0.001 0.000 0.217 366 A C 1.862 179.430 177.584 -0.027 0.000 1.162 366 A CA 0.992 53.005 52.037 -0.041 0.000 0.662 366 A CB -0.104 18.892 19.000 -0.006 0.000 0.812 366 A HN 0.406 nan 8.150 nan 0.000 0.450 367 A N -1.425 121.356 122.820 -0.066 0.000 2.370 367 A HA 0.448 4.768 4.320 0.001 0.000 0.238 367 A C 1.705 179.242 177.584 -0.079 0.000 1.289 367 A CA 0.972 52.981 52.037 -0.046 0.000 0.885 367 A CB -1.104 17.867 19.000 -0.048 0.000 0.961 367 A HN 1.700 nan 8.150 nan 0.000 0.499 368 G N -0.072 108.687 108.800 -0.068 0.000 2.257 368 G HA2 -0.355 3.606 3.960 0.001 0.000 0.267 368 G HA3 -0.355 3.606 3.960 0.001 0.000 0.267 368 G C 0.924 175.783 174.900 -0.069 0.000 0.984 368 G CA 0.927 45.999 45.100 -0.048 0.000 0.626 368 G HN 0.431 nan 8.290 nan 0.000 0.540 369 K N -0.255 120.063 120.400 -0.137 0.000 2.643 369 K HA 0.149 4.469 4.320 0.001 0.000 0.193 369 K C 0.600 177.140 176.600 -0.100 0.000 1.027 369 K CA 0.067 56.253 56.287 -0.169 0.000 1.033 369 K CB -0.441 31.883 32.500 -0.293 0.000 0.827 369 K HN 0.574 nan 8.250 nan 0.000 0.500 370 Y N 1.269 121.467 120.300 -0.170 0.000 2.827 370 Y HA 0.213 4.764 4.550 0.001 0.000 0.373 370 Y C -0.395 175.428 175.900 -0.130 0.000 1.198 370 Y CA -1.047 56.973 58.100 -0.135 0.000 1.589 370 Y CB -0.469 37.927 38.460 -0.106 0.000 1.682 370 Y HN -0.113 nan 8.280 nan 0.000 0.506 371 L N 1.515 122.590 121.223 -0.247 0.000 2.517 371 L HA 0.001 4.342 4.340 0.001 0.000 0.294 371 L C 0.443 177.137 176.870 -0.293 0.000 1.264 371 L CA 0.646 55.331 54.840 -0.259 0.000 0.839 371 L CB -0.006 41.849 42.059 -0.339 0.000 1.098 371 L HN 0.278 nan 8.230 nan 0.000 0.525 372 T N 1.590 116.024 114.554 -0.199 0.000 2.892 372 T HA 0.366 4.717 4.350 0.001 0.000 0.311 372 T C -0.327 174.282 174.700 -0.152 0.000 1.033 372 T CA -0.755 61.250 62.100 -0.159 0.000 0.991 372 T CB 1.207 70.031 68.868 -0.074 0.000 0.981 372 T HN 0.337 nan 8.240 nan 0.000 0.457 373 K N 1.432 121.726 120.400 -0.178 0.000 2.118 373 K HA 0.797 5.118 4.320 0.001 0.000 0.254 373 K C 0.810 177.449 176.600 0.065 0.000 0.961 373 K CA -0.442 55.759 56.287 -0.142 0.000 0.876 373 K CB 1.322 33.535 32.500 -0.477 0.000 1.077 373 K HN 0.601 nan 8.250 nan 0.000 0.440 374 G N 0.454 109.336 108.800 0.137 0.000 2.857 374 G HA2 0.174 4.134 3.960 0.001 0.000 0.217 374 G HA3 0.174 4.134 3.960 0.001 0.000 0.217 374 G C 0.060 175.221 174.900 0.435 0.000 1.357 374 G CA -0.467 44.764 45.100 0.218 0.000 1.033 374 G HN 0.521 nan 8.290 nan 0.000 0.571 375 K N -0.102 120.531 120.400 0.387 0.000 2.147 375 K HA -0.026 4.294 4.320 0.001 0.000 0.205 375 K C 0.626 177.325 176.600 0.165 0.000 1.049 375 K CA 0.921 57.393 56.287 0.309 0.000 0.936 375 K CB 0.130 32.766 32.500 0.226 0.000 0.722 375 K HN 0.189 nan 8.250 nan 0.000 0.446 376 E N 0.678 120.974 120.200 0.160 0.000 2.368 376 E HA 0.023 4.373 4.350 0.001 0.000 0.283 376 E C -1.269 175.435 176.600 0.172 0.000 1.476 376 E CA -0.013 56.458 56.400 0.118 0.000 1.786 376 E CB -0.326 29.428 29.700 0.090 0.000 1.518 376 E HN 0.182 nan 8.360 nan 0.000 0.456 377 Y N 0.406 120.731 120.300 0.042 0.000 2.338 377 Y HA 0.299 4.850 4.550 0.001 0.000 0.333 377 Y C -0.046 175.861 175.900 0.012 0.000 0.968 377 Y CA -1.271 56.855 58.100 0.043 0.000 1.123 377 Y CB 0.773 39.281 38.460 0.079 0.000 1.165 377 Y HN -0.034 nan 8.280 nan 0.000 0.452 381 S N 1.032 116.741 115.700 0.016 0.000 2.784 381 S HA 0.204 4.675 4.470 0.001 0.000 0.322 381 S C 1.274 175.917 174.600 0.071 0.000 1.234 381 S CA 1.998 60.219 58.200 0.036 0.000 1.064 381 S CB -0.189 63.026 63.200 0.025 0.000 0.787 381 S HN 0.942 nan 8.310 nan 0.000 0.506 382 G N 4.278 113.124 108.800 0.077 0.000 2.234 382 G HA2 -0.206 3.755 3.960 0.001 0.000 0.235 382 G HA3 -0.206 3.755 3.960 0.001 0.000 0.235 382 G C -0.172 174.996 174.900 0.448 0.000 0.997 382 G CA 0.009 45.270 45.100 0.269 0.000 0.623 382 G HN 0.719 nan 8.290 nan 0.000 0.514 383 D N 0.593 121.183 120.400 0.316 0.000 2.571 383 D HA 0.290 4.931 4.640 0.001 0.000 0.231 383 D C 0.446 177.018 176.300 0.454 0.000 1.133 383 D CA 0.519 54.739 54.000 0.366 0.000 0.862 383 D CB 0.467 41.438 40.800 0.284 0.000 1.179 383 D HN 0.211 nan 8.370 nan 0.000 0.474 384 I N 2.322 123.134 120.570 0.404 0.000 2.328 384 I HA 0.399 4.570 4.170 0.001 0.000 0.287 384 I C 0.451 176.643 176.117 0.125 0.000 1.012 384 I CA -0.340 61.181 61.300 0.369 0.000 1.195 384 I CB 1.097 39.306 38.000 0.349 0.000 1.350 384 I HN 0.304 nan 8.210 nan 0.000 0.464 385 A N 5.670 128.497 122.820 0.011 0.000 2.322 385 A HA 0.800 5.121 4.320 0.001 0.000 0.327 385 A C -0.919 176.326 177.584 -0.565 0.000 1.134 385 A CA -0.416 51.359 52.037 -0.437 0.000 0.831 385 A CB 1.228 19.672 19.000 -0.927 0.000 1.288 385 A HN 0.742 nan 8.150 nan 0.000 0.472 386 H N 0.149 118.664 119.070 -0.926 0.000 3.149 386 H HA 0.375 4.932 4.556 0.001 0.000 0.334 386 H C -2.132 172.797 175.328 -0.666 0.000 1.000 386 H CA -0.507 55.114 56.048 -0.713 0.000 1.415 386 H CB 0.707 30.325 29.762 -0.239 0.000 1.819 386 H HN 0.710 nan 8.280 nan 0.000 0.486 387 W N 4.525 125.347 121.300 -0.796 0.000 2.509 387 W HA 0.499 5.160 4.660 0.001 0.000 0.351 387 W C 0.012 176.135 176.519 -0.660 0.000 1.107 387 W CA -0.914 55.989 57.345 -0.736 0.000 1.264 387 W CB 1.102 29.864 29.460 -1.163 0.000 1.312 387 W HN 0.444 nan 8.180 nan 0.000 0.608 388 K N 0.000 120.393 120.400 -0.012 0.000 2.780 388 K HA 0.000 4.321 4.320 0.001 0.000 0.191 388 K CA 0.000 56.358 56.287 0.118 0.000 0.838 388 K CB 0.000 32.571 32.500 0.118 0.000 1.064 388 K HN 0.000 nan 8.250 nan 0.000 0.543