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 2dg1_1_C DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDMVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAMYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHMLRSTHP QFIPGTNQLI ICSNDIEMGG DATA SEQUENCE GSMLYTVNGF AKGHQSFQFQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.018 176.000 0.030 0.000 1.003 6 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 6 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 7 D N 0.300 120.718 120.400 0.029 0.000 2.347 7 D HA 0.153 4.793 4.640 0.000 0.000 0.213 7 D C 0.286 176.602 176.300 0.028 0.000 0.985 7 D CA 0.469 54.488 54.000 0.032 0.000 0.879 7 D CB 0.216 41.035 40.800 0.032 0.000 0.919 7 D HN 0.275 nan 8.370 nan 0.000 0.526 8 L N 1.731 122.964 121.223 0.016 0.000 2.461 8 L HA 0.143 4.483 4.340 0.000 0.000 0.272 8 L C -2.007 174.853 176.870 -0.016 0.000 1.197 8 L CA -1.548 53.293 54.840 0.002 0.000 0.836 8 L CB -0.056 41.991 42.059 -0.019 0.000 1.105 8 L HN -0.314 nan 8.230 nan 0.000 0.477 9 P HA 0.040 nan 4.420 nan 0.000 0.265 9 P C -0.945 176.291 177.300 -0.107 0.000 1.193 9 P CA 0.309 63.391 63.100 -0.031 0.000 0.765 9 P CB 0.583 32.268 31.700 -0.026 0.000 0.823 10 T N 3.195 117.660 114.554 -0.147 0.000 2.893 10 T HA 0.517 4.868 4.350 0.000 0.000 0.291 10 T C -0.378 173.971 174.700 -0.584 0.000 1.028 10 T CA -0.601 61.248 62.100 -0.417 0.000 0.995 10 T CB 0.816 69.313 68.868 -0.618 0.000 1.051 10 T HN 0.117 nan 8.240 nan 0.000 0.470 11 L N 2.731 123.467 121.223 -0.811 0.000 2.295 11 L HA 0.638 4.978 4.340 0.000 0.000 0.285 11 L C -1.064 175.145 176.870 -1.103 0.000 1.035 11 L CA -0.637 53.640 54.840 -0.937 0.000 0.806 11 L CB 0.636 41.841 42.059 -1.424 0.000 1.214 11 L HN 0.555 nan 8.230 nan 0.000 0.426 12 F N 0.588 120.322 119.950 -0.361 0.000 2.598 12 F HA 0.348 4.875 4.527 0.000 0.000 0.327 12 F C -0.143 175.716 175.800 0.098 0.000 1.057 12 F CA -0.645 57.277 58.000 -0.130 0.000 0.957 12 F CB 1.076 40.059 39.000 -0.028 0.000 1.278 12 F HN 0.192 nan 8.300 nan 0.000 0.484 13 Y N 1.103 121.684 120.300 0.469 0.000 2.851 13 Y HA 0.226 4.776 4.550 0.000 0.000 0.369 13 Y C 0.545 176.566 175.900 0.201 0.000 1.226 13 Y CA -0.568 57.718 58.100 0.309 0.000 1.949 13 Y CB -0.455 38.122 38.460 0.196 0.000 2.059 13 Y HN 0.417 nan 8.280 nan 0.000 0.420 14 S N -0.837 115.054 115.700 0.319 0.000 2.593 14 S HA 0.838 5.308 4.470 0.000 0.000 0.297 14 S C 0.718 175.406 174.600 0.147 0.000 1.112 14 S CA -0.281 58.030 58.200 0.185 0.000 1.043 14 S CB 1.826 65.103 63.200 0.128 0.000 1.054 14 S HN 0.798 nan 8.310 nan 0.000 0.516 15 G N 2.337 111.192 108.800 0.092 0.000 2.582 15 G HA2 -0.327 3.633 3.960 0.000 0.000 0.288 15 G HA3 -0.327 3.633 3.960 0.000 0.000 0.288 15 G C 0.426 175.365 174.900 0.065 0.000 1.247 15 G CA 0.519 45.659 45.100 0.067 0.000 0.972 15 G HN 0.829 nan 8.290 nan 0.000 0.557 16 K N 0.426 120.858 120.400 0.053 0.000 2.515 16 K HA 0.120 4.440 4.320 0.000 0.000 0.196 16 K C 2.640 179.265 176.600 0.042 0.000 1.038 16 K CA 0.947 57.255 56.287 0.035 0.000 0.967 16 K CB -0.132 32.386 32.500 0.030 0.000 0.780 16 K HN 0.269 nan 8.250 nan 0.000 0.483 17 S N 1.109 116.863 115.700 0.090 0.000 2.515 17 S HA -0.069 4.401 4.470 0.000 0.000 0.231 17 S C 1.302 175.980 174.600 0.131 0.000 0.987 17 S CA 0.828 59.093 58.200 0.109 0.000 0.936 17 S CB -0.091 63.259 63.200 0.249 0.000 0.766 17 S HN 0.332 nan 8.310 nan 0.000 0.528 18 N N 1.017 119.790 118.700 0.122 0.000 2.236 18 N HA 0.140 4.880 4.740 0.000 0.000 0.196 18 N C 0.125 175.615 175.510 -0.034 0.000 1.114 18 N CA -0.072 53.022 53.050 0.073 0.000 0.859 18 N CB 0.326 38.870 38.487 0.094 0.000 0.982 18 N HN 0.123 nan 8.380 nan 0.000 0.493 19 S N -1.079 114.596 115.700 -0.041 0.000 2.586 19 S HA 0.568 5.038 4.470 0.000 0.000 0.274 19 S C 1.256 175.773 174.600 -0.139 0.000 1.281 19 S CA -0.189 57.958 58.200 -0.088 0.000 1.035 19 S CB 1.252 64.400 63.200 -0.087 0.000 0.962 19 S HN 0.292 nan 8.310 nan 0.000 0.512 20 A N 2.990 125.710 122.820 -0.166 0.000 1.968 20 A HA 0.144 4.464 4.320 0.000 0.000 0.217 20 A C 1.008 178.357 177.584 -0.391 0.000 1.169 20 A CA 1.361 53.281 52.037 -0.194 0.000 0.638 20 A CB -0.421 18.490 19.000 -0.149 0.000 0.812 20 A HN 1.540 nan 8.150 nan 0.000 0.446 21 V N -2.736 116.865 119.914 -0.521 0.000 2.502 21 V HA 0.333 4.453 4.120 0.000 0.000 0.261 21 V C -3.036 172.690 176.094 -0.614 0.000 0.996 21 V CA -2.052 59.580 62.300 -1.112 0.000 1.095 21 V CB 0.515 31.870 31.823 -0.780 0.000 1.325 21 V HN 0.241 nan 8.190 nan 0.000 0.574 22 P HA 0.312 nan 4.420 nan 0.000 0.267 22 P C -0.206 177.152 177.300 0.097 0.000 1.205 22 P CA 0.299 63.364 63.100 -0.058 0.000 0.765 22 P CB 1.541 33.238 31.700 -0.005 0.000 0.828 23 I N 5.532 126.147 120.570 0.076 0.000 2.287 23 I HA 0.408 4.578 4.170 0.000 0.000 0.290 23 I C 0.668 176.841 176.117 0.093 0.000 1.069 23 I CA -0.237 61.132 61.300 0.114 0.000 1.237 23 I CB 0.242 38.286 38.000 0.075 0.000 1.418 23 I HN 0.341 nan 8.210 nan 0.000 0.481 24 I N 3.814 124.454 120.570 0.117 0.000 2.984 24 I HA 0.372 4.542 4.170 0.000 0.000 0.303 24 I C -0.784 175.395 176.117 0.104 0.000 1.381 24 I CA -0.137 61.217 61.300 0.090 0.000 0.988 24 I CB 2.378 40.423 38.000 0.074 0.000 1.307 24 I HN 0.346 nan 8.210 nan 0.000 0.460 25 S N 3.159 118.907 115.700 0.080 0.000 2.651 25 S HA 0.331 4.801 4.470 0.000 0.000 0.291 25 S C 0.649 175.299 174.600 0.083 0.000 1.141 25 S CA -0.668 57.583 58.200 0.085 0.000 1.027 25 S CB 1.790 65.026 63.200 0.060 0.000 1.043 25 S HN 0.692 nan 8.310 nan 0.000 0.530 26 E N 1.345 121.606 120.200 0.102 0.000 2.085 26 E HA -0.168 4.182 4.350 0.000 0.000 0.194 26 E C 2.011 178.643 176.600 0.054 0.000 0.994 26 E CA 1.572 58.025 56.400 0.087 0.000 0.801 26 E CB -0.168 29.607 29.700 0.125 0.000 0.743 26 E HN 0.704 nan 8.360 nan 0.000 0.453 27 S N 0.714 116.444 115.700 0.050 0.000 2.469 27 S HA -0.146 4.324 4.470 0.000 0.000 0.238 27 S C 1.541 176.159 174.600 0.031 0.000 0.998 27 S CA 0.976 59.198 58.200 0.037 0.000 0.957 27 S CB -0.130 63.090 63.200 0.034 0.000 0.764 27 S HN 0.252 nan 8.310 nan 0.000 0.514 28 E N 0.539 120.760 120.200 0.035 0.000 2.452 28 E HA 0.298 4.649 4.350 0.000 0.000 0.197 28 E C -0.020 176.598 176.600 0.030 0.000 1.022 28 E CA -0.319 56.100 56.400 0.032 0.000 0.890 28 E CB 0.009 29.730 29.700 0.035 0.000 0.918 28 E HN 0.503 nan 8.360 nan 0.000 0.496 29 L N 2.145 123.383 121.223 0.025 0.000 2.506 29 L HA -0.030 4.310 4.340 0.000 0.000 0.281 29 L C 0.790 177.673 176.870 0.021 0.000 1.228 29 L CA 0.051 54.900 54.840 0.015 0.000 0.850 29 L CB 0.182 42.232 42.059 -0.015 0.000 1.110 29 L HN 0.166 nan 8.230 nan 0.000 0.496 30 Q N 2.068 121.891 119.800 0.039 0.000 2.244 30 Q HA 0.061 4.401 4.340 0.000 0.000 0.278 30 Q C -1.050 174.957 176.000 0.012 0.000 1.093 30 Q CA 0.229 56.058 55.803 0.044 0.000 0.916 30 Q CB 0.460 29.250 28.738 0.087 0.000 1.159 30 Q HN 0.608 nan 8.270 nan 0.000 0.384 31 T N 5.901 120.457 114.554 0.004 0.000 2.863 31 T HA 0.671 5.021 4.350 0.000 0.000 0.285 31 T C -0.346 174.343 174.700 -0.018 0.000 1.009 31 T CA -0.663 61.429 62.100 -0.013 0.000 0.989 31 T CB 0.849 69.713 68.868 -0.006 0.000 1.004 31 T HN 0.659 nan 8.240 nan 0.000 0.455 32 I N -1.365 119.185 120.570 -0.034 0.000 3.074 32 I HA 0.760 4.930 4.170 0.000 0.000 0.310 32 I C -0.923 175.174 176.117 -0.034 0.000 1.153 32 I CA -0.996 60.284 61.300 -0.033 0.000 0.993 32 I CB 2.573 40.540 38.000 -0.056 0.000 1.237 32 I HN 0.360 nan 8.210 nan 0.000 0.443 33 T N 3.000 117.541 114.554 -0.023 0.000 2.779 33 T HA 0.657 5.007 4.350 0.000 0.000 0.280 33 T C 0.186 174.879 174.700 -0.011 0.000 0.987 33 T CA -0.361 61.724 62.100 -0.025 0.000 0.966 33 T CB 1.391 70.252 68.868 -0.012 0.000 0.933 33 T HN 0.830 nan 8.240 nan 0.000 0.442 34 A N 3.529 126.336 122.820 -0.021 0.000 2.466 34 A HA 0.400 4.720 4.320 0.000 0.000 0.238 34 A C 0.413 178.079 177.584 0.137 0.000 1.074 34 A CA -0.294 51.765 52.037 0.037 0.000 0.774 34 A CB 0.243 19.262 19.000 0.031 0.000 1.015 34 A HN 0.709 nan 8.150 nan 0.000 0.498 35 E N 1.857 122.159 120.200 0.170 0.000 2.204 35 E HA 0.373 4.724 4.350 0.000 0.000 0.276 35 E C -2.526 174.222 176.600 0.247 0.000 0.974 35 E CA -1.948 54.564 56.400 0.186 0.000 0.815 35 E CB 1.162 30.931 29.700 0.115 0.000 1.119 35 E HN 0.460 nan 8.360 nan 0.000 0.393 36 P HA -0.043 nan 4.420 nan 0.000 0.268 36 P C -0.143 177.175 177.300 0.030 0.000 1.205 36 P CA 0.156 63.200 63.100 -0.094 0.000 0.771 36 P CB 0.881 32.511 31.700 -0.116 0.000 0.858 37 W N 4.913 126.072 121.300 -0.236 0.000 3.412 37 W HA 0.358 5.018 4.660 0.000 0.000 0.236 37 W C -0.827 175.605 176.519 -0.145 0.000 1.030 37 W CA 0.524 57.787 57.345 -0.137 0.000 1.850 37 W CB 0.302 29.706 29.460 -0.093 0.000 0.979 37 W HN 0.205 nan 8.180 nan 0.000 0.716 38 L N 1.570 122.711 121.223 -0.137 0.000 2.614 38 L HA 0.330 4.670 4.340 0.000 0.000 0.264 38 L C -0.982 175.759 176.870 -0.215 0.000 0.940 38 L CA -0.727 53.929 54.840 -0.306 0.000 0.903 38 L CB 1.565 43.326 42.059 -0.496 0.000 1.306 38 L HN 0.001 nan 8.230 nan 0.000 0.410 39 E N 4.657 124.727 120.200 -0.218 0.000 2.223 39 E HA 0.190 4.541 4.350 0.000 0.000 0.282 39 E C 0.480 176.963 176.600 -0.196 0.000 1.046 39 E CA -0.488 55.801 56.400 -0.185 0.000 0.857 39 E CB 0.764 30.373 29.700 -0.150 0.000 1.055 39 E HN 0.683 nan 8.360 nan 0.000 0.409 40 I N 2.378 122.819 120.570 -0.215 0.000 2.406 40 I HA -0.049 4.121 4.170 0.000 0.000 0.249 40 I C 1.101 177.064 176.117 -0.257 0.000 1.122 40 I CA 0.897 62.007 61.300 -0.317 0.000 1.431 40 I CB -0.563 37.174 38.000 -0.439 0.000 1.087 40 I HN 0.376 nan 8.210 nan 0.000 0.424 41 S N -1.038 114.567 115.700 -0.159 0.000 2.565 41 S HA 0.303 4.773 4.470 0.000 0.000 0.274 41 S C 0.178 174.749 174.600 -0.048 0.000 1.144 41 S CA -0.606 57.541 58.200 -0.088 0.000 0.849 41 S CB 1.506 64.673 63.200 -0.056 0.000 1.103 41 S HN -0.073 nan 8.310 nan 0.000 0.455 42 K N 1.443 121.827 120.400 -0.026 0.000 2.366 42 K HA 0.274 4.594 4.320 0.000 0.000 0.198 42 K C 0.219 176.827 176.600 0.013 0.000 1.044 42 K CA 0.906 57.187 56.287 -0.010 0.000 0.973 42 K CB 0.033 32.528 32.500 -0.009 0.000 0.767 42 K HN 0.447 nan 8.250 nan 0.000 0.475 43 K N -0.452 119.961 120.400 0.021 0.000 2.098 43 K HA 0.315 4.635 4.320 0.000 0.000 0.257 43 K C 0.125 176.759 176.600 0.058 0.000 0.999 43 K CA -0.430 55.884 56.287 0.045 0.000 0.924 43 K CB 1.292 33.825 32.500 0.054 0.000 1.028 43 K HN 0.051 nan 8.250 nan 0.000 0.466 44 G N 2.094 110.943 108.800 0.081 0.000 2.351 44 G HA2 0.377 4.337 3.960 0.000 0.000 0.287 44 G HA3 0.377 4.337 3.960 0.000 0.000 0.287 44 G C -0.577 174.401 174.900 0.130 0.000 1.159 44 G CA -0.371 44.791 45.100 0.104 0.000 0.929 44 G HN 0.321 nan 8.290 nan 0.000 0.435 45 L N 1.587 122.876 121.223 0.111 0.000 2.386 45 L HA 0.316 4.656 4.340 0.000 0.000 0.271 45 L C 0.044 176.953 176.870 0.064 0.000 0.993 45 L CA -1.033 53.875 54.840 0.113 0.000 0.819 45 L CB 2.646 44.772 42.059 0.111 0.000 1.294 45 L HN 0.450 nan 8.230 nan 0.000 0.414 46 Q N 3.220 122.999 119.800 -0.035 0.000 3.004 46 Q HA 0.287 4.627 4.340 0.000 0.000 0.256 46 Q C -0.719 175.218 176.000 -0.105 0.000 1.387 46 Q CA 0.058 55.761 55.803 -0.166 0.000 0.962 46 Q CB -0.291 28.002 28.738 -0.741 0.000 1.676 46 Q HN 0.433 nan 8.270 nan 0.000 0.568 47 L N 1.884 123.108 121.223 0.001 0.000 2.506 47 L HA 0.178 4.518 4.340 0.000 0.000 0.281 47 L C 0.647 177.529 176.870 0.020 0.000 1.228 47 L CA 0.581 55.437 54.840 0.026 0.000 0.850 47 L CB 0.265 42.345 42.059 0.035 0.000 1.110 47 L HN 0.546 nan 8.230 nan 0.000 0.496 48 E N 0.312 120.519 120.200 0.011 0.000 2.427 48 E HA 0.232 4.582 4.350 0.000 0.000 0.279 48 E C -0.181 176.367 176.600 -0.086 0.000 1.120 48 E CA 0.174 56.577 56.400 0.005 0.000 0.869 48 E CB 1.686 31.374 29.700 -0.020 0.000 1.393 48 E HN 0.654 nan 8.360 nan 0.000 0.443 49 G N 1.391 110.062 108.800 -0.215 0.000 2.273 49 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 49 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 49 G C 0.195 174.846 174.900 -0.415 0.000 1.047 49 G CA 0.784 45.656 45.100 -0.380 0.000 0.869 49 G HN 0.202 nan 8.290 nan 0.000 0.502 50 L N -0.002 120.877 121.223 -0.574 0.000 2.525 50 L HA 0.283 4.623 4.340 0.000 0.000 0.278 50 L C 0.831 177.593 176.870 -0.181 0.000 1.218 50 L CA 0.258 54.923 54.840 -0.291 0.000 0.878 50 L CB 0.497 42.460 42.059 -0.159 0.000 1.127 50 L HN 0.408 nan 8.230 nan 0.000 0.492 51 N N 2.199 120.827 118.700 -0.120 0.000 2.635 51 N HA 0.310 5.050 4.740 0.000 0.000 0.260 51 N C -1.619 173.922 175.510 0.053 0.000 1.078 51 N CA -0.543 52.546 53.050 0.065 0.000 1.012 51 N CB 1.354 39.889 38.487 0.079 0.000 1.677 51 N HN 0.176 nan 8.380 nan 0.000 0.514 52 F N 1.460 121.564 119.950 0.256 0.000 2.399 52 F HA 0.278 4.805 4.527 0.000 0.000 0.334 52 F C 1.032 176.983 175.800 0.251 0.000 1.097 52 F CA -0.446 57.742 58.000 0.314 0.000 1.076 52 F CB 0.887 40.112 39.000 0.376 0.000 1.162 52 F HN 0.433 nan 8.300 nan 0.000 0.495 53 D N 0.935 121.612 120.400 0.463 0.000 2.451 53 D HA 0.240 4.880 4.640 0.000 0.000 0.259 53 D C 0.934 177.403 176.300 0.282 0.000 1.201 53 D CA -0.575 53.584 54.000 0.266 0.000 1.028 53 D CB 0.496 41.513 40.800 0.361 0.000 1.095 53 D HN 0.469 nan 8.370 nan 0.000 0.539 54 R N -1.135 119.454 120.500 0.149 0.000 2.127 54 R HA -0.115 4.225 4.340 0.000 0.000 0.238 54 R C 1.431 177.896 176.300 0.274 0.000 1.134 54 R CA 1.058 57.297 56.100 0.232 0.000 0.975 54 R CB -0.234 30.131 30.300 0.109 0.000 0.865 54 R HN 0.459 nan 8.270 nan 0.000 0.447 55 Q N -0.420 119.520 119.800 0.232 0.000 2.415 55 Q HA 0.089 4.429 4.340 0.000 0.000 0.206 55 Q C 1.026 177.156 176.000 0.217 0.000 0.946 55 Q CA 0.755 56.673 55.803 0.191 0.000 0.951 55 Q CB 0.811 29.643 28.738 0.156 0.000 1.026 55 Q HN 0.588 nan 8.270 nan 0.000 0.510 56 G N 0.861 109.850 108.800 0.316 0.000 2.148 56 G HA2 -0.231 3.729 3.960 0.000 0.000 0.254 56 G HA3 -0.231 3.729 3.960 0.000 0.000 0.254 56 G C 0.057 175.216 174.900 0.432 0.000 0.981 56 G CA 0.001 45.303 45.100 0.338 0.000 0.670 56 G HN 0.231 nan 8.290 nan 0.000 0.528 57 Q N -0.665 119.340 119.800 0.342 0.000 2.259 57 Q HA 0.620 4.960 4.340 0.000 0.000 0.246 57 Q C 0.146 176.196 176.000 0.083 0.000 0.920 57 Q CA -0.776 55.134 55.803 0.178 0.000 0.895 57 Q CB 1.908 30.659 28.738 0.021 0.000 1.220 57 Q HN 0.453 nan 8.270 nan 0.000 0.439 58 L N 2.509 123.630 121.223 -0.170 0.000 2.275 58 L HA 0.464 4.804 4.340 0.000 0.000 0.288 58 L C -1.387 175.215 176.870 -0.446 0.000 1.046 58 L CA 0.030 54.552 54.840 -0.530 0.000 0.805 58 L CB 0.252 41.971 42.059 -0.567 0.000 1.193 58 L HN 0.383 nan 8.230 nan 0.000 0.426 59 F N 5.852 125.666 119.950 -0.227 0.000 2.492 59 F HA 0.780 5.307 4.527 0.000 0.000 0.327 59 F C 0.039 175.767 175.800 -0.120 0.000 1.079 59 F CA -0.391 57.551 58.000 -0.096 0.000 0.967 59 F CB 1.759 40.732 39.000 -0.045 0.000 1.169 59 F HN 0.566 nan 8.300 nan 0.000 0.472 60 L N 1.286 122.603 121.223 0.156 0.000 3.041 60 L HA 0.893 5.233 4.340 0.000 0.000 0.278 60 L C -2.093 174.864 176.870 0.145 0.000 1.051 60 L CA -1.297 53.593 54.840 0.083 0.000 0.957 60 L CB 2.036 44.119 42.059 0.041 0.000 1.538 60 L HN 0.513 nan 8.230 nan 0.000 0.393 61 L N -1.628 119.662 121.223 0.111 0.000 2.654 61 L HA 0.893 5.233 4.340 0.000 0.000 0.257 61 L C -1.645 175.292 176.870 0.112 0.000 1.093 61 L CA -0.446 54.435 54.840 0.068 0.000 0.903 61 L CB 1.244 43.254 42.059 -0.082 0.000 1.520 61 L HN 0.832 nan 8.230 nan 0.000 0.402 62 D N -1.432 119.005 120.400 0.062 0.000 2.505 62 D HA 0.572 5.212 4.640 0.000 0.000 0.249 62 D C 0.421 176.670 176.300 -0.085 0.000 1.082 62 D CA -0.810 53.206 54.000 0.027 0.000 0.839 62 D CB 2.118 43.003 40.800 0.141 0.000 1.317 62 D HN 0.324 nan 8.370 nan 0.000 0.497 63 V N 1.622 121.399 119.914 -0.227 0.000 2.237 63 V HA -0.230 3.890 4.120 0.000 0.000 0.245 63 V C 1.664 177.709 176.094 -0.082 0.000 1.046 63 V CA 1.431 63.580 62.300 -0.252 0.000 1.007 63 V CB -0.863 30.672 31.823 -0.480 0.000 0.638 63 V HN 0.591 nan 8.190 nan 0.000 0.445 64 F N 0.507 120.510 119.950 0.090 0.000 2.293 64 F HA -0.026 4.501 4.527 0.000 0.000 0.300 64 F C 2.347 178.176 175.800 0.048 0.000 1.086 64 F CA 0.901 58.953 58.000 0.086 0.000 1.375 64 F CB -0.681 38.382 39.000 0.104 0.000 1.045 64 F HN 0.280 nan 8.300 nan 0.000 0.516 65 E N -1.298 119.004 120.200 0.170 0.000 2.413 65 E HA 0.228 4.578 4.350 0.000 0.000 0.203 65 E C 1.636 178.241 176.600 0.008 0.000 0.957 65 E CA 0.478 56.932 56.400 0.089 0.000 0.950 65 E CB 0.255 30.006 29.700 0.084 0.000 0.957 65 E HN 0.302 nan 8.360 nan 0.000 0.497 66 G N 2.660 111.447 108.800 -0.021 0.000 2.160 66 G HA2 -0.229 3.731 3.960 0.000 0.000 0.251 66 G HA3 -0.229 3.731 3.960 0.000 0.000 0.251 66 G C -0.140 174.649 174.900 -0.185 0.000 1.008 66 G CA -0.018 45.034 45.100 -0.080 0.000 0.724 66 G HN 0.122 nan 8.290 nan 0.000 0.514 67 N N 0.171 118.716 118.700 -0.258 0.000 2.518 67 N HA 0.356 5.097 4.740 0.000 0.000 0.266 67 N C 0.341 175.405 175.510 -0.743 0.000 1.196 67 N CA 0.131 52.855 53.050 -0.543 0.000 0.947 67 N CB 0.854 38.896 38.487 -0.742 0.000 1.098 67 N HN 0.107 nan 8.380 nan 0.000 0.450 68 I N 3.222 123.304 120.570 -0.813 0.000 2.339 68 I HA 0.338 4.509 4.170 0.000 0.000 0.290 68 I C -0.287 175.476 176.117 -0.590 0.000 0.994 68 I CA -0.447 60.446 61.300 -0.678 0.000 1.191 68 I CB -0.069 37.327 38.000 -1.007 0.000 1.343 68 I HN 0.218 nan 8.210 nan 0.000 0.458 69 F N 5.010 124.918 119.950 -0.070 0.000 2.450 69 F HA 0.527 5.054 4.527 0.000 0.000 0.332 69 F C 0.503 176.240 175.800 -0.104 0.000 1.093 69 F CA -0.800 57.160 58.000 -0.067 0.000 1.003 69 F CB 1.601 40.555 39.000 -0.078 0.000 1.151 69 F HN 0.277 nan 8.300 nan 0.000 0.474 70 K N 3.999 124.393 120.400 -0.011 0.000 2.463 70 K HA 0.662 4.982 4.320 0.000 0.000 0.255 70 K C -1.593 174.866 176.600 -0.236 0.000 0.942 70 K CA -0.298 55.741 56.287 -0.413 0.000 0.814 70 K CB 1.112 33.303 32.500 -0.515 0.000 1.122 70 K HN 0.689 nan 8.250 nan 0.000 0.425 71 I N 2.822 123.241 120.570 -0.252 0.000 2.530 71 I HA 0.226 4.397 4.170 0.000 0.000 0.297 71 I C -0.276 175.797 176.117 -0.072 0.000 1.011 71 I CA -1.109 60.116 61.300 -0.124 0.000 1.107 71 I CB 1.862 39.824 38.000 -0.063 0.000 1.285 71 I HN 0.558 nan 8.210 nan 0.000 0.436 72 N N 7.133 125.810 118.700 -0.038 0.000 2.462 72 N HA 0.253 4.993 4.740 0.000 0.000 0.242 72 N C -2.094 173.458 175.510 0.070 0.000 1.010 72 N CA -1.935 51.126 53.050 0.018 0.000 0.939 72 N CB 1.789 40.272 38.487 -0.006 0.000 1.127 72 N HN 0.233 nan 8.380 nan 0.000 0.509 73 P HA -0.125 nan 4.420 nan 0.000 0.219 73 P C 0.843 178.286 177.300 0.237 0.000 1.146 73 P CA 1.094 64.438 63.100 0.407 0.000 0.808 73 P CB 0.483 32.477 31.700 0.491 0.000 0.779 74 E N -0.848 119.428 120.200 0.125 0.000 2.086 74 E HA -0.087 4.263 4.350 0.000 0.000 0.190 74 E C 1.480 178.078 176.600 -0.003 0.000 0.975 74 E CA 1.564 58.005 56.400 0.069 0.000 0.813 74 E CB -0.108 29.628 29.700 0.059 0.000 0.768 74 E HN 0.224 nan 8.360 nan 0.000 0.457 75 T N -2.001 112.537 114.554 -0.027 0.000 3.044 75 T HA 0.143 4.493 4.350 0.000 0.000 0.250 75 T C 0.672 175.297 174.700 -0.124 0.000 1.081 75 T CA -0.061 62.002 62.100 -0.063 0.000 1.040 75 T CB 0.329 69.172 68.868 -0.042 0.000 0.962 75 T HN -0.011 nan 8.240 nan 0.000 0.506 76 K N 0.798 121.093 120.400 -0.175 0.000 3.341 76 K HA -0.172 4.148 4.320 0.000 0.000 0.305 76 K C 0.030 176.511 176.600 -0.199 0.000 1.270 76 K CA 0.902 57.016 56.287 -0.287 0.000 0.897 76 K CB -2.094 30.184 32.500 -0.369 0.000 1.264 76 K HN 0.862 nan 8.250 nan 0.000 0.468 77 E N 0.903 121.027 120.200 -0.126 0.000 2.384 77 E HA 0.243 4.593 4.350 0.000 0.000 0.266 77 E C -0.358 176.188 176.600 -0.090 0.000 1.012 77 E CA -0.106 56.238 56.400 -0.092 0.000 0.901 77 E CB 0.471 30.136 29.700 -0.058 0.000 0.967 77 E HN 0.213 nan 8.360 nan 0.000 0.435 78 I N 4.931 125.455 120.570 -0.075 0.000 2.362 78 I HA 0.305 4.475 4.170 0.000 0.000 0.289 78 I C -0.069 176.055 176.117 0.011 0.000 0.994 78 I CA -0.854 60.415 61.300 -0.051 0.000 1.158 78 I CB 1.310 39.259 38.000 -0.085 0.000 1.315 78 I HN 0.284 nan 8.210 nan 0.000 0.451 79 K N 5.410 125.833 120.400 0.038 0.000 2.267 79 K HA 0.511 4.831 4.320 0.000 0.000 0.246 79 K C -0.440 176.233 176.600 0.120 0.000 0.954 79 K CA -0.917 55.407 56.287 0.061 0.000 0.824 79 K CB 2.457 34.974 32.500 0.028 0.000 1.167 79 K HN 0.340 nan 8.250 nan 0.000 0.431 80 R N 3.630 124.182 120.500 0.087 0.000 2.724 80 R HA 0.191 4.531 4.340 0.000 0.000 0.284 80 R C -1.742 174.564 176.300 0.010 0.000 1.481 80 R CA -1.780 54.322 56.100 0.002 0.000 1.652 80 R CB 0.102 30.392 30.300 -0.017 0.000 1.175 80 R HN 0.431 nan 8.270 nan 0.000 0.613 81 P HA -0.157 nan 4.420 nan 0.000 0.215 81 P C 0.195 177.677 177.300 0.303 0.000 1.163 81 P CA 1.470 64.704 63.100 0.222 0.000 0.894 81 P CB 0.055 31.987 31.700 0.387 0.000 0.791 82 F N -3.433 116.509 119.950 -0.013 0.000 2.831 82 F HA 0.669 5.196 4.527 0.000 0.000 0.318 82 F C -1.626 174.137 175.800 -0.062 0.000 1.174 82 F CA -1.805 56.177 58.000 -0.029 0.000 0.918 82 F CB 0.669 39.666 39.000 -0.006 0.000 1.364 82 F HN -0.354 nan 8.300 nan 0.000 0.475 83 V N 1.218 121.156 119.914 0.040 0.000 2.604 83 V HA 0.544 4.664 4.120 0.000 0.000 0.305 83 V C -0.127 176.015 176.094 0.081 0.000 1.043 83 V CA -0.899 61.347 62.300 -0.089 0.000 0.888 83 V CB 1.518 33.313 31.823 -0.047 0.000 0.995 83 V HN 0.989 nan 8.190 nan 0.000 0.429 84 S N 2.609 118.312 115.700 0.004 0.000 2.537 84 S HA 0.041 4.511 4.470 0.000 0.000 0.286 84 S C 1.251 175.840 174.600 -0.018 0.000 1.299 84 S CA -0.203 58.060 58.200 0.105 0.000 1.067 84 S CB 0.114 63.352 63.200 0.062 0.000 0.864 84 S HN 0.946 nan 8.310 nan 0.000 0.494 85 H N 3.187 122.102 119.070 -0.259 0.000 2.548 85 H HA 0.351 4.907 4.556 0.000 0.000 0.265 85 H C -0.167 174.960 175.328 -0.335 0.000 0.969 85 H CA -0.087 55.789 56.048 -0.287 0.000 1.155 85 H CB 0.014 29.566 29.762 -0.350 0.000 1.394 85 H HN 0.291 nan 8.280 nan 0.000 0.570 86 K N 1.375 121.278 120.400 -0.828 0.000 2.156 86 K HA 0.573 4.893 4.320 0.000 0.000 0.254 86 K C -0.182 176.173 176.600 -0.409 0.000 0.950 86 K CA -0.725 55.081 56.287 -0.802 0.000 0.849 86 K CB 2.472 34.018 32.500 -1.590 0.000 1.100 86 K HN 0.232 nan 8.250 nan 0.000 0.434 87 A N 2.705 125.367 122.820 -0.263 0.000 2.440 87 A HA 0.162 4.482 4.320 0.000 0.000 0.251 87 A C 0.135 177.679 177.584 -0.066 0.000 1.089 87 A CA -0.139 51.819 52.037 -0.131 0.000 0.779 87 A CB -0.257 18.666 19.000 -0.128 0.000 1.022 87 A HN 0.848 nan 8.150 nan 0.000 0.492 88 N N 0.162 118.845 118.700 -0.028 0.000 2.696 88 N HA -0.108 4.632 4.740 0.000 0.000 0.256 88 N C -2.622 172.918 175.510 0.050 0.000 1.031 88 N CA 1.080 54.147 53.050 0.028 0.000 0.730 88 N CB -1.448 37.009 38.487 -0.050 0.000 0.894 88 N HN 0.590 nan 8.380 nan 0.000 0.544 89 P HA 0.200 nan 4.420 nan 0.000 0.271 89 P C 0.129 177.413 177.300 -0.026 0.000 1.218 89 P CA -0.089 63.043 63.100 0.054 0.000 0.780 89 P CB 1.321 33.039 31.700 0.030 0.000 0.901 90 A N 1.766 124.555 122.820 -0.052 0.000 2.427 90 A HA 0.628 4.948 4.320 0.000 0.000 0.225 90 A C 0.572 178.115 177.584 -0.067 0.000 1.257 90 A CA 0.489 52.469 52.037 -0.094 0.000 0.985 90 A CB 0.219 19.116 19.000 -0.171 0.000 1.136 90 A HN 0.699 nan 8.150 nan 0.000 0.538 91 A N -0.396 122.382 122.820 -0.071 0.000 2.594 91 A HA 0.734 5.054 4.320 0.000 0.000 0.295 91 A C -1.542 175.984 177.584 -0.097 0.000 1.071 91 A CA -0.331 51.667 52.037 -0.065 0.000 0.685 91 A CB 0.803 19.802 19.000 -0.001 0.000 1.285 91 A HN 0.271 nan 8.150 nan 0.000 0.405 92 I N 1.046 121.562 120.570 -0.091 0.000 2.447 92 I HA 0.441 4.611 4.170 0.000 0.000 0.287 92 I C -0.821 175.282 176.117 -0.023 0.000 1.023 92 I CA -0.670 60.585 61.300 -0.074 0.000 1.083 92 I CB 2.270 40.232 38.000 -0.063 0.000 1.245 92 I HN 0.474 nan 8.210 nan 0.000 0.434 93 K N 6.419 126.826 120.400 0.013 0.000 2.463 93 K HA 0.606 4.926 4.320 0.000 0.000 0.255 93 K C -0.885 175.846 176.600 0.217 0.000 0.942 93 K CA -0.317 56.022 56.287 0.087 0.000 0.814 93 K CB 1.776 34.248 32.500 -0.048 0.000 1.122 93 K HN 0.444 nan 8.250 nan 0.000 0.425 94 I N 3.403 124.076 120.570 0.171 0.000 2.395 94 I HA 0.149 4.319 4.170 0.000 0.000 0.289 94 I C 0.620 176.780 176.117 0.072 0.000 1.023 94 I CA -0.686 60.682 61.300 0.112 0.000 1.350 94 I CB 0.715 38.696 38.000 -0.032 0.000 1.409 94 I HN 0.521 nan 8.210 nan 0.000 0.507 95 H N 6.426 125.451 119.070 -0.076 0.000 2.551 95 H HA 0.091 4.647 4.556 0.000 0.000 0.358 95 H C 0.774 175.840 175.328 -0.438 0.000 1.151 95 H CA 0.130 55.946 56.048 -0.387 0.000 1.374 95 H CB 1.360 31.016 29.762 -0.177 0.000 1.473 95 H HN 0.613 nan 8.280 nan 0.000 0.574 96 K N 1.586 121.447 120.400 -0.899 0.000 2.160 96 K HA -0.182 4.138 4.320 0.000 0.000 0.206 96 K C 0.692 177.179 176.600 -0.189 0.000 1.047 96 K CA 2.032 57.846 56.287 -0.788 0.000 0.930 96 K CB -0.005 31.702 32.500 -1.321 0.000 0.720 96 K HN 0.641 nan 8.250 nan 0.000 0.450 97 D N -1.531 118.975 120.400 0.176 0.000 2.336 97 D HA 0.034 4.674 4.640 0.000 0.000 0.229 97 D C 1.051 177.355 176.300 0.006 0.000 1.061 97 D CA 0.807 54.828 54.000 0.035 0.000 0.875 97 D CB 0.249 41.024 40.800 -0.043 0.000 0.904 97 D HN 0.415 nan 8.370 nan 0.000 0.525 98 G N 0.007 108.813 108.800 0.010 0.000 2.241 98 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 98 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 98 G C 0.448 175.363 174.900 0.026 0.000 0.998 98 G CA -0.095 45.007 45.100 0.004 0.000 0.621 98 G HN 0.466 nan 8.290 nan 0.000 0.519 99 R N -0.280 120.276 120.500 0.093 0.000 2.643 99 R HA 0.465 4.805 4.340 0.000 0.000 0.270 99 R C -0.254 176.179 176.300 0.223 0.000 1.061 99 R CA -0.216 55.967 56.100 0.138 0.000 1.107 99 R CB 0.354 30.784 30.300 0.217 0.000 0.999 99 R HN 0.134 nan 8.270 nan 0.000 0.460 100 L N 3.793 125.080 121.223 0.106 0.000 2.272 100 L HA 0.306 4.647 4.340 0.000 0.000 0.289 100 L C -0.716 176.235 176.870 0.135 0.000 1.032 100 L CA 0.187 55.077 54.840 0.083 0.000 0.810 100 L CB 0.659 42.668 42.059 -0.082 0.000 1.205 100 L HN 0.364 nan 8.230 nan 0.000 0.422 101 F N 3.312 123.212 119.950 -0.082 0.000 2.405 101 F HA 0.475 5.002 4.527 0.000 0.000 0.355 101 F C 0.181 175.774 175.800 -0.345 0.000 1.121 101 F CA -0.770 57.106 58.000 -0.206 0.000 1.112 101 F CB 1.413 40.294 39.000 -0.198 0.000 1.126 101 F HN 0.016 nan 8.300 nan 0.000 0.481 102 V N 3.687 123.302 119.914 -0.497 0.000 2.357 102 V HA 0.267 4.387 4.120 0.000 0.000 0.284 102 V C -0.338 175.522 176.094 -0.391 0.000 1.018 102 V CA -0.917 61.044 62.300 -0.565 0.000 0.841 102 V CB 1.134 32.320 31.823 -1.061 0.000 0.991 102 V HN 0.805 nan 8.190 nan 0.000 0.437 103 C N 6.269 125.443 119.300 -0.210 0.000 2.435 103 C HA 0.678 5.138 4.460 0.000 0.000 0.375 103 C C -0.102 174.868 174.990 -0.035 0.000 1.281 103 C CA -0.671 58.247 59.018 -0.167 0.000 1.963 103 C CB -0.830 26.819 27.740 -0.151 0.000 2.490 103 C HN 0.873 nan 8.230 nan 0.000 0.557 104 Y N 0.249 120.474 120.300 -0.125 0.000 2.545 104 Y HA 0.666 5.216 4.550 0.000 0.000 0.348 104 Y C -0.050 175.805 175.900 -0.074 0.000 1.002 104 Y CA -1.456 56.591 58.100 -0.089 0.000 1.039 104 Y CB 0.474 38.908 38.460 -0.043 0.000 1.271 104 Y HN 0.431 nan 8.280 nan 0.000 0.467 105 L N 2.597 123.845 121.223 0.041 0.000 2.509 105 L HA 0.321 4.661 4.340 0.000 0.000 0.222 105 L C 1.597 178.435 176.870 -0.053 0.000 1.123 105 L CA 0.603 55.445 54.840 0.003 0.000 0.856 105 L CB -0.593 41.530 42.059 0.106 0.000 0.985 105 L HN 1.211 nan 8.230 nan 0.000 0.456 106 G N 2.146 110.953 108.800 0.012 0.000 2.591 106 G HA2 -0.434 3.526 3.960 0.000 0.000 0.298 106 G HA3 -0.434 3.526 3.960 0.000 0.000 0.298 106 G C 0.433 175.130 174.900 -0.337 0.000 1.195 106 G CA 0.529 45.603 45.100 -0.044 0.000 0.989 106 G HN 0.515 nan 8.290 nan 0.000 0.551 107 D N 0.315 120.588 120.400 -0.212 0.000 2.328 107 D HA 0.297 4.937 4.640 0.000 0.000 0.226 107 D C 1.259 177.508 176.300 -0.085 0.000 1.066 107 D CA 0.675 54.545 54.000 -0.217 0.000 0.861 107 D CB -0.299 40.476 40.800 -0.040 0.000 0.912 107 D HN 0.808 nan 8.370 nan 0.000 0.521 108 F N -0.637 119.388 119.950 0.124 0.000 2.748 108 F HA -0.284 4.244 4.527 0.000 0.000 0.370 108 F C 1.423 177.306 175.800 0.138 0.000 0.620 108 F CA 0.876 58.971 58.000 0.158 0.000 1.233 108 F CB -1.856 37.243 39.000 0.166 0.000 1.708 108 F HN 0.173 nan 8.300 nan 0.000 0.298 109 K N -0.829 119.707 120.400 0.227 0.000 2.325 109 K HA 0.346 4.666 4.320 0.000 0.000 0.203 109 K C 1.630 178.294 176.600 0.107 0.000 1.128 109 K CA 1.070 57.453 56.287 0.161 0.000 0.931 109 K CB 0.500 33.074 32.500 0.122 0.000 1.125 109 K HN 0.246 nan 8.250 nan 0.000 0.487 110 S N -0.863 114.878 115.700 0.070 0.000 2.389 110 S HA -0.066 4.404 4.470 0.000 0.000 0.261 110 S C 0.992 175.591 174.600 -0.003 0.000 0.992 110 S CA 0.009 58.224 58.200 0.025 0.000 1.497 110 S CB -0.095 63.103 63.200 -0.003 0.000 1.217 110 S HN 0.144 nan 8.310 nan 0.000 0.633 111 T N 0.616 115.175 114.554 0.009 0.000 3.366 111 T HA 0.536 4.886 4.350 0.000 0.000 0.249 111 T C 0.869 175.589 174.700 0.033 0.000 1.028 111 T CA 0.276 62.385 62.100 0.014 0.000 0.938 111 T CB -0.245 68.636 68.868 0.021 0.000 1.046 111 T HN 0.582 nan 8.240 nan 0.000 0.587 112 G N -0.634 108.133 108.800 -0.054 0.000 2.547 112 G HA2 0.695 4.655 3.960 0.000 0.000 0.291 112 G HA3 0.695 4.655 3.960 0.000 0.000 0.291 112 G C 0.033 174.593 174.900 -0.567 0.000 1.211 112 G CA -0.308 44.631 45.100 -0.268 0.000 0.950 112 G HN 0.765 nan 8.290 nan 0.000 0.504 113 G N -1.672 106.349 108.800 -1.300 0.000 2.364 113 G HA2 0.453 4.414 3.960 0.000 0.000 0.286 113 G HA3 0.453 4.414 3.960 0.000 0.000 0.286 113 G C -1.768 172.550 174.900 -0.971 0.000 1.241 113 G CA -0.737 43.796 45.100 -0.945 0.000 0.887 113 G HN 0.771 nan 8.290 nan 0.000 0.484 114 I N 1.021 121.369 120.570 -0.371 0.000 2.571 114 I HA 0.484 4.654 4.170 0.000 0.000 0.289 114 I C -0.957 175.204 176.117 0.074 0.000 1.115 114 I CA -0.669 60.531 61.300 -0.167 0.000 1.045 114 I CB 1.991 39.825 38.000 -0.277 0.000 1.238 114 I HN 0.610 nan 8.210 nan 0.000 0.424 115 F N 4.670 124.654 119.950 0.058 0.000 2.598 115 F HA 0.995 5.522 4.527 0.000 0.000 0.327 115 F C -0.458 175.205 175.800 -0.229 0.000 1.057 115 F CA -0.828 57.145 58.000 -0.045 0.000 0.957 115 F CB 1.465 40.504 39.000 0.064 0.000 1.278 115 F HN 0.392 nan 8.300 nan 0.000 0.484 116 A N 1.340 124.096 122.820 -0.107 0.000 2.384 116 A HA 1.021 5.341 4.320 0.000 0.000 0.312 116 A C -1.042 176.535 177.584 -0.011 0.000 1.113 116 A CA -0.287 51.514 52.037 -0.393 0.000 0.779 116 A CB 1.228 19.688 19.000 -0.900 0.000 1.307 116 A HN 1.982 nan 8.150 nan 0.000 0.436 117 A N -0.131 122.662 122.820 -0.046 0.000 2.566 117 A HA 0.798 5.118 4.320 0.000 0.000 0.290 117 A C -0.030 177.492 177.584 -0.104 0.000 1.071 117 A CA 0.131 52.132 52.037 -0.059 0.000 0.658 117 A CB 0.127 19.107 19.000 -0.035 0.000 1.285 117 A HN 2.068 nan 8.150 nan 0.000 0.427 118 T N -1.540 112.914 114.554 -0.166 0.000 2.788 118 T HA 0.386 4.736 4.350 0.000 0.000 0.287 118 T C 0.962 175.573 174.700 -0.149 0.000 1.007 118 T CA 0.503 62.527 62.100 -0.127 0.000 1.005 118 T CB 0.752 69.550 68.868 -0.116 0.000 1.012 118 T HN 0.986 nan 8.240 nan 0.000 0.530 119 E N 0.633 120.802 120.200 -0.052 0.000 2.401 119 E HA -0.183 4.167 4.350 0.000 0.000 0.199 119 E C 0.859 177.576 176.600 0.195 0.000 1.023 119 E CA 1.159 57.603 56.400 0.073 0.000 0.859 119 E CB -0.458 29.345 29.700 0.172 0.000 0.780 119 E HN 0.687 nan 8.360 nan 0.000 0.523 120 N N -0.103 118.579 118.700 -0.031 0.000 2.236 120 N HA 0.168 4.908 4.740 0.000 0.000 0.196 120 N C 0.624 175.899 175.510 -0.391 0.000 1.114 120 N CA 0.618 53.642 53.050 -0.042 0.000 0.859 120 N CB 1.451 39.923 38.487 -0.026 0.000 0.982 120 N HN 0.336 nan 8.380 nan 0.000 0.493 121 G N -0.037 108.144 108.800 -1.032 0.000 2.141 121 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 121 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 121 G C -0.589 173.934 174.900 -0.629 0.000 0.982 121 G CA -0.112 44.098 45.100 -1.483 0.000 0.662 121 G HN 0.265 nan 8.290 nan 0.000 0.527 122 D N 0.304 120.461 120.400 -0.405 0.000 2.437 122 D HA 0.409 5.049 4.640 0.000 0.000 0.259 122 D C 0.887 177.058 176.300 -0.215 0.000 1.118 122 D CA -0.408 53.439 54.000 -0.256 0.000 1.017 122 D CB 0.272 40.970 40.800 -0.171 0.000 1.120 122 D HN 0.076 nan 8.370 nan 0.000 0.541 123 N N 0.212 118.813 118.700 -0.165 0.000 2.725 123 N HA -0.185 4.555 4.740 0.000 0.000 0.251 123 N C -0.477 174.953 175.510 -0.134 0.000 1.031 123 N CA 0.370 53.343 53.050 -0.128 0.000 0.720 123 N CB -1.407 37.022 38.487 -0.097 0.000 0.930 123 N HN 0.409 nan 8.380 nan 0.000 0.543 124 L N 0.605 121.717 121.223 -0.185 0.000 2.499 124 L HA -0.000 4.340 4.340 0.000 0.000 0.273 124 L C 1.127 177.932 176.870 -0.107 0.000 1.195 124 L CA 0.566 55.292 54.840 -0.190 0.000 0.882 124 L CB 0.345 42.152 42.059 -0.420 0.000 1.133 124 L HN 0.277 nan 8.230 nan 0.000 0.483 125 Q N 2.003 121.789 119.800 -0.023 0.000 2.340 125 Q HA 0.408 4.748 4.340 0.000 0.000 0.276 125 Q C -1.816 174.215 176.000 0.052 0.000 1.048 125 Q CA -1.048 54.752 55.803 -0.005 0.000 0.832 125 Q CB 2.498 31.222 28.738 -0.023 0.000 1.373 125 Q HN 0.392 nan 8.270 nan 0.000 0.409 126 D N 3.216 123.649 120.400 0.055 0.000 2.339 126 D HA 0.173 4.813 4.640 0.000 0.000 0.241 126 D C 0.814 177.134 176.300 0.034 0.000 1.183 126 D CA -0.229 53.821 54.000 0.083 0.000 0.859 126 D CB 1.346 42.194 40.800 0.080 0.000 1.067 126 D HN 0.482 nan 8.370 nan 0.000 0.484 127 I N 1.658 122.213 120.570 -0.025 0.000 2.400 127 I HA 0.052 4.222 4.170 0.000 0.000 0.248 127 I C 1.156 177.252 176.117 -0.034 0.000 1.109 127 I CA 0.861 62.108 61.300 -0.089 0.000 1.425 127 I CB -0.027 37.820 38.000 -0.256 0.000 1.094 127 I HN 0.273 nan 8.210 nan 0.000 0.425 128 I N 1.368 121.914 120.570 -0.041 0.000 2.468 128 I HA 0.159 4.330 4.170 0.000 0.000 0.285 128 I C -0.002 176.103 176.117 -0.019 0.000 1.039 128 I CA -0.673 60.596 61.300 -0.052 0.000 1.074 128 I CB 2.081 39.977 38.000 -0.174 0.000 1.228 128 I HN -0.018 nan 8.210 nan 0.000 0.436 129 E N 4.589 124.795 120.200 0.010 0.000 2.436 129 E HA -0.060 4.290 4.350 0.000 0.000 0.262 129 E C 0.177 176.783 176.600 0.010 0.000 1.063 129 E CA 0.247 56.665 56.400 0.030 0.000 0.944 129 E CB 1.197 30.907 29.700 0.017 0.000 0.950 129 E HN 0.606 nan 8.360 nan 0.000 0.444 130 D N 2.375 122.813 120.400 0.064 0.000 2.214 130 D HA -0.119 4.521 4.640 0.000 0.000 0.217 130 D C 1.869 178.172 176.300 0.006 0.000 0.973 130 D CA 0.742 54.776 54.000 0.057 0.000 0.880 130 D CB -0.405 40.532 40.800 0.227 0.000 1.031 130 D HN 0.317 nan 8.370 nan 0.000 0.468 131 L N 1.113 122.342 121.223 0.011 0.000 2.217 131 L HA 0.004 4.344 4.340 0.000 0.000 0.211 131 L C 2.175 179.024 176.870 -0.035 0.000 1.107 131 L CA 1.234 56.068 54.840 -0.011 0.000 0.783 131 L CB -0.425 41.632 42.059 -0.004 0.000 0.919 131 L HN 0.133 nan 8.230 nan 0.000 0.442 132 S N -1.846 113.831 115.700 -0.039 0.000 2.605 132 S HA 0.044 4.514 4.470 0.000 0.000 0.217 132 S C 0.768 175.305 174.600 -0.105 0.000 0.958 132 S CA -0.117 58.050 58.200 -0.055 0.000 0.919 132 S CB -0.527 62.654 63.200 -0.032 0.000 0.780 132 S HN 0.430 nan 8.310 nan 0.000 0.507 133 T N -2.685 111.781 114.554 -0.146 0.000 2.893 133 T HA 0.799 5.149 4.350 0.000 0.000 0.291 133 T C 0.699 175.192 174.700 -0.346 0.000 1.028 133 T CA -0.346 61.571 62.100 -0.305 0.000 0.995 133 T CB 1.685 70.388 68.868 -0.276 0.000 1.051 133 T HN 0.083 nan 8.240 nan 0.000 0.470 134 A N 1.060 123.549 122.820 -0.553 0.000 2.169 134 A HA 0.285 4.605 4.320 0.000 0.000 0.212 134 A C 0.358 177.804 177.584 -0.230 0.000 1.153 134 A CA -0.076 51.756 52.037 -0.343 0.000 0.756 134 A CB -0.872 17.952 19.000 -0.293 0.000 0.813 134 A HN 0.840 nan 8.150 nan 0.000 0.471 135 Y N -1.597 118.672 120.300 -0.052 0.000 2.379 135 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 135 Y C 0.377 176.248 175.900 -0.049 0.000 1.238 135 Y CA -0.791 57.292 58.100 -0.030 0.000 1.405 135 Y CB 0.381 38.804 38.460 -0.063 0.000 1.310 135 Y HN 0.051 nan 8.280 nan 0.000 0.569 136 C N 4.575 123.999 119.300 0.207 0.000 2.386 136 C HA 0.457 4.917 4.460 0.000 0.000 0.318 136 C C -0.113 174.959 174.990 0.137 0.000 1.128 136 C CA -1.094 57.998 59.018 0.123 0.000 1.438 136 C CB -1.181 26.702 27.740 0.239 0.000 1.987 136 C HN 0.621 nan 8.230 nan 0.000 0.426 137 I N 2.712 123.251 120.570 -0.053 0.000 2.325 137 I HA 0.171 4.341 4.170 0.000 0.000 0.291 137 I C 0.854 176.935 176.117 -0.060 0.000 1.019 137 I CA 0.346 61.616 61.300 -0.049 0.000 1.302 137 I CB 1.176 38.994 38.000 -0.303 0.000 1.401 137 I HN 0.623 nan 8.210 nan 0.000 0.485 138 D N 3.335 123.751 120.400 0.027 0.000 2.262 138 D HA 0.000 4.640 4.640 0.000 0.000 0.212 138 D C 0.220 176.508 176.300 -0.019 0.000 0.964 138 D CA 0.930 54.875 54.000 -0.093 0.000 0.875 138 D CB 0.633 41.349 40.800 -0.141 0.000 0.996 138 D HN 0.546 nan 8.370 nan 0.000 0.497 139 D N -1.322 119.120 120.400 0.071 0.000 2.692 139 D HA 0.368 5.008 4.640 0.000 0.000 0.303 139 D C -1.215 175.157 176.300 0.120 0.000 1.278 139 D CA -0.521 53.529 54.000 0.085 0.000 0.852 139 D CB 1.441 42.316 40.800 0.125 0.000 1.375 139 D HN 0.109 nan 8.370 nan 0.000 0.453 140 M N -0.875 118.774 119.600 0.082 0.000 2.833 140 M HA 0.639 5.119 4.480 0.000 0.000 0.270 140 M C -1.969 174.355 176.300 0.040 0.000 1.209 140 M CA -0.940 54.410 55.300 0.084 0.000 0.826 140 M CB 2.306 34.831 32.600 -0.125 0.000 1.657 140 M HN 0.110 nan 8.290 nan 0.000 0.492 141 V N 1.810 121.774 119.914 0.085 0.000 2.752 141 V HA 0.596 4.716 4.120 0.000 0.000 0.302 141 V C -1.800 174.389 176.094 0.157 0.000 1.133 141 V CA -0.378 61.998 62.300 0.127 0.000 0.919 141 V CB 2.080 34.045 31.823 0.236 0.000 1.026 141 V HN 0.780 nan 8.190 nan 0.000 0.429 142 F N 5.012 125.034 119.950 0.120 0.000 2.429 142 F HA 0.479 5.006 4.527 0.000 0.000 0.348 142 F C 0.805 176.609 175.800 0.006 0.000 1.109 142 F CA -0.052 57.920 58.000 -0.048 0.000 1.232 142 F CB 0.843 39.612 39.000 -0.384 0.000 1.157 142 F HN 0.774 nan 8.300 nan 0.000 0.564 143 D N -0.679 119.833 120.400 0.186 0.000 2.478 143 D HA 0.183 4.823 4.640 0.000 0.000 0.263 143 D C 0.943 177.246 176.300 0.005 0.000 1.153 143 D CA -0.380 53.730 54.000 0.184 0.000 1.038 143 D CB 0.206 41.158 40.800 0.254 0.000 1.120 143 D HN 0.360 nan 8.370 nan 0.000 0.564 144 S N -1.094 114.680 115.700 0.122 0.000 2.474 144 S HA -0.144 4.326 4.470 0.000 0.000 0.235 144 S C 1.217 175.896 174.600 0.132 0.000 0.997 144 S CA 0.552 58.859 58.200 0.178 0.000 0.949 144 S CB -0.468 62.842 63.200 0.184 0.000 0.766 144 S HN 0.484 nan 8.310 nan 0.000 0.517 145 K N 0.495 120.916 120.400 0.036 0.000 2.426 145 K HA 0.266 4.586 4.320 0.000 0.000 0.193 145 K C 1.330 177.902 176.600 -0.046 0.000 1.028 145 K CA 0.424 56.738 56.287 0.045 0.000 1.047 145 K CB -0.003 32.539 32.500 0.070 0.000 0.821 145 K HN 0.548 nan 8.250 nan 0.000 0.513 146 G N 0.916 109.471 108.800 -0.408 0.000 2.176 146 G HA2 -0.213 3.747 3.960 0.000 0.000 0.232 146 G HA3 -0.213 3.747 3.960 0.000 0.000 0.232 146 G C 0.388 175.281 174.900 -0.012 0.000 0.986 146 G CA -0.228 44.522 45.100 -0.583 0.000 0.643 146 G HN 0.484 nan 8.290 nan 0.000 0.522 147 G N -0.252 108.576 108.800 0.048 0.000 2.580 147 G HA2 0.866 4.826 3.960 0.000 0.000 0.278 147 G HA3 0.866 4.826 3.960 0.000 0.000 0.278 147 G C -0.329 174.652 174.900 0.136 0.000 1.212 147 G CA -0.216 44.906 45.100 0.037 0.000 0.939 147 G HN 1.470 nan 8.290 nan 0.000 0.513 148 F N -2.692 117.055 119.950 -0.339 0.000 2.693 148 F HA 0.647 5.174 4.527 0.000 0.000 0.309 148 F C -1.956 173.665 175.800 -0.299 0.000 1.129 148 F CA -2.047 55.800 58.000 -0.254 0.000 0.948 148 F CB 1.134 39.848 39.000 -0.476 0.000 1.315 148 F HN 0.419 nan 8.300 nan 0.000 0.447 149 Y N 2.404 122.863 120.300 0.266 0.000 2.387 149 Y HA 0.671 5.221 4.550 0.000 0.000 0.336 149 Y C -0.368 175.689 175.900 0.262 0.000 1.067 149 Y CA -1.021 57.177 58.100 0.163 0.000 1.114 149 Y CB 1.695 40.230 38.460 0.125 0.000 1.208 149 Y HN 0.669 nan 8.280 nan 0.000 0.458 150 F N -0.930 119.172 119.950 0.254 0.000 2.603 150 F HA 0.822 5.349 4.527 0.000 0.000 0.317 150 F C -0.656 175.227 175.800 0.137 0.000 1.066 150 F CA -1.246 56.862 58.000 0.180 0.000 0.941 150 F CB 1.377 40.473 39.000 0.159 0.000 1.291 150 F HN 0.379 nan 8.300 nan 0.000 0.472 151 T N -0.536 114.251 114.554 0.389 0.000 2.795 151 T HA 0.317 4.667 4.350 0.000 0.000 0.282 151 T C -1.050 173.890 174.700 0.401 0.000 0.980 151 T CA -0.608 61.657 62.100 0.276 0.000 1.012 151 T CB 1.285 70.285 68.868 0.220 0.000 0.936 151 T HN 0.695 nan 8.240 nan 0.000 0.457 152 D N 2.088 122.693 120.400 0.341 0.000 2.380 152 D HA 0.188 4.828 4.640 0.000 0.000 0.230 152 D C -1.093 175.399 176.300 0.321 0.000 1.154 152 D CA -1.056 53.172 54.000 0.380 0.000 0.859 152 D CB 0.111 41.167 40.800 0.427 0.000 1.045 152 D HN 0.529 nan 8.370 nan 0.000 0.495 153 F N 5.132 125.179 119.950 0.162 0.000 2.626 153 F HA 0.316 4.843 4.527 0.000 0.000 0.353 153 F C 0.106 175.988 175.800 0.136 0.000 1.230 153 F CA -0.214 57.861 58.000 0.125 0.000 1.298 153 F CB -0.269 38.803 39.000 0.120 0.000 1.670 153 F HN 0.165 nan 8.300 nan 0.000 0.633 154 R N 1.597 122.144 120.500 0.080 0.000 2.774 154 R HA 0.724 5.064 4.340 0.000 0.000 0.272 154 R C 0.049 176.331 176.300 -0.031 0.000 1.000 154 R CA -0.636 55.505 56.100 0.069 0.000 0.906 154 R CB 1.867 32.246 30.300 0.133 0.000 1.227 154 R HN 0.600 nan 8.270 nan 0.000 0.468 155 G N 0.554 109.343 108.800 -0.019 0.000 2.545 155 G HA2 -0.188 3.773 3.960 0.000 0.000 0.216 155 G HA3 -0.188 3.773 3.960 0.000 0.000 0.216 155 G C -1.483 173.402 174.900 -0.025 0.000 1.314 155 G CA 0.004 45.037 45.100 -0.113 0.000 0.906 155 G HN 0.790 nan 8.290 nan 0.000 0.563 156 Y N -3.798 116.481 120.300 -0.035 0.000 2.871 156 Y HA 0.653 5.204 4.550 0.000 0.000 0.331 156 Y C 1.636 177.529 175.900 -0.011 0.000 1.378 156 Y CA 0.517 58.596 58.100 -0.035 0.000 1.079 156 Y CB 0.029 38.480 38.460 -0.015 0.000 1.441 156 Y HN 1.845 nan 8.280 nan 0.000 0.446 157 S N 0.340 116.232 115.700 0.321 0.000 2.427 157 S HA -0.349 4.121 4.470 0.000 0.000 0.261 157 S C 1.436 176.118 174.600 0.136 0.000 1.091 157 S CA 2.936 61.259 58.200 0.204 0.000 1.251 157 S CB -1.914 61.407 63.200 0.203 0.000 1.160 157 S HN 1.407 nan 8.310 nan 0.000 0.436 158 T N -1.948 112.724 114.554 0.196 0.000 3.163 158 T HA 0.340 4.690 4.350 0.000 0.000 0.252 158 T C 0.193 174.831 174.700 -0.103 0.000 1.056 158 T CA 0.100 62.244 62.100 0.074 0.000 0.947 158 T CB -0.561 68.390 68.868 0.139 0.000 1.016 158 T HN 0.436 nan 8.240 nan 0.000 0.554 159 N N 2.607 121.076 118.700 -0.384 0.000 2.841 159 N HA 0.312 5.052 4.740 0.000 0.000 0.257 159 N C -2.940 172.361 175.510 -0.348 0.000 1.396 159 N CA -2.172 50.556 53.050 -0.537 0.000 0.823 159 N CB 1.402 39.138 38.487 -1.251 0.000 1.162 159 N HN 0.061 nan 8.380 nan 0.000 0.503 160 P HA 0.073 nan 4.420 nan 0.000 0.235 160 P C 0.561 177.819 177.300 -0.070 0.000 1.765 160 P CA -0.001 63.040 63.100 -0.099 0.000 1.034 160 P CB -0.013 31.655 31.700 -0.052 0.000 1.984 161 L N -0.046 121.131 121.223 -0.077 0.000 2.313 161 L HA 0.071 4.411 4.340 0.000 0.000 0.214 161 L C 1.781 178.683 176.870 0.054 0.000 1.119 161 L CA 0.490 55.323 54.840 -0.011 0.000 0.809 161 L CB -0.610 41.441 42.059 -0.012 0.000 0.933 161 L HN 0.245 nan 8.230 nan 0.000 0.449 162 G N -0.665 108.153 108.800 0.030 0.000 2.611 162 G HA2 0.496 4.456 3.960 0.000 0.000 0.273 162 G HA3 0.496 4.456 3.960 0.000 0.000 0.273 162 G C -0.065 174.868 174.900 0.055 0.000 1.305 162 G CA 0.413 45.559 45.100 0.076 0.000 1.010 162 G HN 0.309 nan 8.290 nan 0.000 0.509 163 G N -2.909 105.924 108.800 0.055 0.000 2.325 163 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 163 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 163 G C -1.969 172.837 174.900 -0.156 0.000 1.274 163 G CA -0.081 44.957 45.100 -0.103 0.000 0.857 163 G HN 1.163 nan 8.290 nan 0.000 0.499 164 V N 0.206 119.862 119.914 -0.430 0.000 2.709 164 V HA 0.746 4.866 4.120 0.000 0.000 0.308 164 V C -1.331 174.289 176.094 -0.790 0.000 1.062 164 V CA -0.676 61.374 62.300 -0.416 0.000 0.901 164 V CB 1.502 33.179 31.823 -0.244 0.000 1.003 164 V HN 0.684 nan 8.190 nan 0.000 0.425 165 Y N 2.578 122.440 120.300 -0.730 0.000 2.536 165 Y HA 0.640 5.190 4.550 0.000 0.000 0.347 165 Y C -0.760 174.813 175.900 -0.545 0.000 1.000 165 Y CA -1.001 56.669 58.100 -0.716 0.000 1.051 165 Y CB 1.900 39.689 38.460 -1.118 0.000 1.259 165 Y HN 0.638 nan 8.280 nan 0.000 0.468 166 Y N 1.238 121.350 120.300 -0.314 0.000 2.352 166 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 166 Y C -1.359 174.305 175.900 -0.395 0.000 0.992 166 Y CA -1.343 56.473 58.100 -0.473 0.000 1.100 166 Y CB 1.233 39.385 38.460 -0.513 0.000 1.192 166 Y HN 0.384 nan 8.280 nan 0.000 0.458 167 V N 6.304 125.390 119.914 -1.380 0.000 2.417 167 V HA 0.325 4.445 4.120 0.000 0.000 0.291 167 V C -0.193 175.171 176.094 -1.217 0.000 1.024 167 V CA -0.813 60.827 62.300 -1.100 0.000 0.861 167 V CB 1.294 32.296 31.823 -1.369 0.000 0.985 167 V HN 0.940 nan 8.190 nan 0.000 0.436 168 S N 5.203 120.555 115.700 -0.579 0.000 2.576 168 S HA 0.163 4.633 4.470 0.000 0.000 0.272 168 S C -1.706 172.837 174.600 -0.095 0.000 1.352 168 S CA -0.601 57.438 58.200 -0.267 0.000 1.021 168 S CB 0.513 63.683 63.200 -0.050 0.000 0.887 168 S HN 0.557 nan 8.310 nan 0.000 0.542 169 P HA -0.142 nan 4.420 nan 0.000 0.216 169 P C 0.740 177.870 177.300 -0.283 0.000 1.150 169 P CA 1.623 64.696 63.100 -0.045 0.000 0.843 169 P CB -0.161 31.532 31.700 -0.012 0.000 0.787 170 D N -1.897 118.386 120.400 -0.195 0.000 2.340 170 D HA -0.078 4.562 4.640 0.000 0.000 0.220 170 D C 0.558 176.772 176.300 -0.143 0.000 1.039 170 D CA -0.304 53.538 54.000 -0.264 0.000 0.866 170 D CB -1.363 39.379 40.800 -0.097 0.000 0.913 170 D HN 0.271 nan 8.370 nan 0.000 0.523 171 F N -0.702 119.274 119.950 0.043 0.000 2.973 171 F HA -0.327 4.200 4.527 0.000 0.000 0.299 171 F C 1.459 177.268 175.800 0.015 0.000 0.737 171 F CA 0.152 58.176 58.000 0.041 0.000 1.151 171 F CB -1.326 37.769 39.000 0.159 0.000 1.440 171 F HN 0.126 nan 8.300 nan 0.000 0.367 172 R N -0.287 120.303 120.500 0.149 0.000 2.276 172 R HA 0.110 4.450 4.340 0.000 0.000 0.196 172 R C 0.353 176.691 176.300 0.062 0.000 0.961 172 R CA 1.108 57.264 56.100 0.093 0.000 1.024 172 R CB 0.314 30.648 30.300 0.058 0.000 0.940 172 R HN 0.066 nan 8.270 nan 0.000 0.480 173 T N 0.520 115.097 114.554 0.039 0.000 2.861 173 T HA 0.423 4.774 4.350 0.000 0.000 0.287 173 T C -0.907 173.783 174.700 -0.017 0.000 1.003 173 T CA -0.479 61.634 62.100 0.022 0.000 0.977 173 T CB 2.933 71.815 68.868 0.025 0.000 0.996 173 T HN -0.278 nan 8.240 nan 0.000 0.448 174 V N 3.124 123.053 119.914 0.025 0.000 2.483 174 V HA 0.590 4.710 4.120 0.000 0.000 0.297 174 V C -0.277 175.872 176.094 0.093 0.000 1.027 174 V CA -0.618 61.703 62.300 0.035 0.000 0.855 174 V CB 1.983 33.868 31.823 0.102 0.000 0.995 174 V HN 1.031 nan 8.190 nan 0.000 0.424 175 T N 7.093 121.702 114.554 0.093 0.000 2.848 175 T HA 0.487 4.837 4.350 0.000 0.000 0.285 175 T C -2.844 171.908 174.700 0.086 0.000 0.995 175 T CA -1.462 60.704 62.100 0.109 0.000 0.970 175 T CB 2.182 71.105 68.868 0.091 0.000 0.976 175 T HN 0.333 nan 8.240 nan 0.000 0.441 176 P HA 0.262 nan 4.420 nan 0.000 0.271 176 P C 0.281 177.441 177.300 -0.234 0.000 1.220 176 P CA -0.389 62.565 63.100 -0.244 0.000 0.768 176 P CB 0.605 32.228 31.700 -0.128 0.000 0.848 177 I N 2.953 123.317 120.570 -0.343 0.000 2.900 177 I HA 0.269 4.439 4.170 0.000 0.000 0.251 177 I C 1.085 177.066 176.117 -0.227 0.000 1.102 177 I CA 0.744 61.924 61.300 -0.201 0.000 1.457 177 I CB -0.250 37.678 38.000 -0.121 0.000 1.285 177 I HN 0.309 nan 8.210 nan 0.000 0.459 178 I N 0.118 120.503 120.570 -0.308 0.000 2.692 178 I HA 0.259 4.429 4.170 0.000 0.000 0.293 178 I C -1.135 174.806 176.117 -0.292 0.000 1.200 178 I CA -0.338 60.813 61.300 -0.248 0.000 1.036 178 I CB 2.216 40.091 38.000 -0.208 0.000 1.258 178 I HN 0.118 nan 8.210 nan 0.000 0.421 179 Q N 4.053 123.732 119.800 -0.202 0.000 2.962 179 Q HA 0.521 4.861 4.340 0.000 0.000 0.282 179 Q C -0.469 175.474 176.000 -0.096 0.000 1.058 179 Q CA -0.971 54.739 55.803 -0.154 0.000 0.854 179 Q CB 1.105 29.782 28.738 -0.101 0.000 1.441 179 Q HN 0.670 nan 8.270 nan 0.000 0.497 180 N N 0.247 118.915 118.700 -0.053 0.000 2.756 180 N HA -0.170 4.571 4.740 0.000 0.000 0.248 180 N C -1.458 174.024 175.510 -0.047 0.000 1.062 180 N CA 0.826 53.854 53.050 -0.037 0.000 0.696 180 N CB -1.073 37.400 38.487 -0.022 0.000 0.946 180 N HN 0.425 nan 8.380 nan 0.000 0.548 181 I N 0.410 120.938 120.570 -0.070 0.000 2.433 181 I HA 0.127 4.297 4.170 0.000 0.000 0.292 181 I C 0.436 176.517 176.117 -0.060 0.000 1.001 181 I CA -0.578 60.669 61.300 -0.088 0.000 1.119 181 I CB 1.774 39.662 38.000 -0.188 0.000 1.289 181 I HN -0.092 nan 8.210 nan 0.000 0.438 182 S N 5.188 120.866 115.700 -0.036 0.000 3.919 182 S HA 0.216 4.686 4.470 0.000 0.000 0.245 182 S C -0.225 174.322 174.600 -0.088 0.000 1.344 182 S CA -0.343 57.827 58.200 -0.050 0.000 0.896 182 S CB -0.460 62.737 63.200 -0.005 0.000 1.557 182 S HN 0.495 nan 8.310 nan 0.000 0.468 183 V N 0.448 120.280 119.914 -0.136 0.000 3.906 183 V HA -0.197 3.923 4.120 0.000 0.000 0.429 183 V C 0.547 176.540 176.094 -0.168 0.000 0.673 183 V CA 0.168 62.303 62.300 -0.274 0.000 1.832 183 V CB -2.395 29.135 31.823 -0.488 0.000 2.254 183 V HN 0.870 nan 8.190 nan 0.000 0.488 184 A N 3.372 126.165 122.820 -0.045 0.000 2.450 184 A HA 0.686 5.006 4.320 0.000 0.000 0.255 184 A C 0.828 178.519 177.584 0.178 0.000 1.096 184 A CA 0.794 52.849 52.037 0.031 0.000 0.778 184 A CB 0.699 19.718 19.000 0.032 0.000 1.031 184 A HN 0.863 nan 8.150 nan 0.000 0.494 185 N N 1.893 120.697 118.700 0.172 0.000 3.261 185 N HA 0.155 4.895 4.740 0.000 0.000 0.217 185 N C 0.880 176.486 175.510 0.160 0.000 1.152 185 N CA 0.915 54.127 53.050 0.269 0.000 1.153 185 N CB -0.024 38.608 38.487 0.242 0.000 1.474 185 N HN 0.720 nan 8.380 nan 0.000 0.577 186 G N 1.056 109.916 108.800 0.100 0.000 2.503 186 G HA2 0.532 4.492 3.960 0.000 0.000 0.257 186 G HA3 0.532 4.492 3.960 0.000 0.000 0.257 186 G C -0.687 174.274 174.900 0.102 0.000 1.214 186 G CA -0.191 44.950 45.100 0.068 0.000 0.839 186 G HN 0.411 nan 8.290 nan 0.000 0.559 187 I N -0.026 120.612 120.570 0.113 0.000 2.787 187 I HA 0.652 4.822 4.170 0.000 0.000 0.294 187 I C -0.869 175.348 176.117 0.167 0.000 1.365 187 I CA -0.692 60.691 61.300 0.138 0.000 1.029 187 I CB 2.032 40.110 38.000 0.130 0.000 1.313 187 I HN 0.886 nan 8.210 nan 0.000 0.431 188 A N 6.811 129.754 122.820 0.204 0.000 2.605 188 A HA 0.728 5.048 4.320 0.000 0.000 0.294 188 A C -2.260 175.475 177.584 0.252 0.000 1.062 188 A CA -0.505 51.679 52.037 0.245 0.000 0.682 188 A CB 1.598 20.750 19.000 0.254 0.000 1.278 188 A HN 0.626 nan 8.150 nan 0.000 0.410 189 L N 1.886 123.235 121.223 0.209 0.000 2.325 189 L HA 0.544 4.884 4.340 0.000 0.000 0.278 189 L C 1.068 178.027 176.870 0.148 0.000 1.023 189 L CA -0.632 54.278 54.840 0.117 0.000 0.811 189 L CB 2.147 44.272 42.059 0.111 0.000 1.249 189 L HN 0.996 nan 8.230 nan 0.000 0.431 190 S N -0.545 115.211 115.700 0.094 0.000 2.596 190 S HA 0.012 4.482 4.470 0.000 0.000 0.260 190 S C 1.313 175.890 174.600 -0.038 0.000 1.336 190 S CA -0.006 58.248 58.200 0.089 0.000 0.993 190 S CB 0.979 64.210 63.200 0.053 0.000 0.923 190 S HN 0.817 nan 8.310 nan 0.000 0.567 191 T N -1.691 112.791 114.554 -0.121 0.000 2.833 191 T HA -0.165 4.185 4.350 0.000 0.000 0.269 191 T C 0.867 175.565 174.700 -0.003 0.000 1.054 191 T CA 1.425 63.410 62.100 -0.192 0.000 1.135 191 T CB -0.887 67.900 68.868 -0.137 0.000 0.869 191 T HN 0.822 nan 8.240 nan 0.000 0.466 192 D N 0.779 121.183 120.400 0.006 0.000 2.340 192 D HA 0.088 4.728 4.640 0.000 0.000 0.217 192 D C 0.642 176.953 176.300 0.018 0.000 1.081 192 D CA -0.097 53.917 54.000 0.024 0.000 0.842 192 D CB -0.611 40.195 40.800 0.010 0.000 0.934 192 D HN 0.631 nan 8.370 nan 0.000 0.511 193 E N -0.569 119.639 120.200 0.014 0.000 3.170 193 E HA -0.293 4.057 4.350 0.000 0.000 0.284 193 E C 0.728 177.294 176.600 -0.056 0.000 0.967 193 E CA 0.831 57.232 56.400 0.003 0.000 0.919 193 E CB -1.181 28.552 29.700 0.055 0.000 1.469 193 E HN 0.427 nan 8.360 nan 0.000 0.444 194 K N 0.174 120.531 120.400 -0.072 0.000 2.365 194 K HA 0.105 4.425 4.320 0.000 0.000 0.197 194 K C 0.438 176.933 176.600 -0.175 0.000 1.042 194 K CA 0.637 56.862 56.287 -0.103 0.000 0.987 194 K CB 0.799 33.253 32.500 -0.078 0.000 0.779 194 K HN -0.087 nan 8.250 nan 0.000 0.484 195 V N 1.888 121.671 119.914 -0.219 0.000 2.588 195 V HA 0.284 4.404 4.120 0.000 0.000 0.304 195 V C -1.204 174.624 176.094 -0.444 0.000 1.042 195 V CA -1.038 61.031 62.300 -0.385 0.000 0.877 195 V CB 1.883 33.405 31.823 -0.501 0.000 0.996 195 V HN 0.000 nan 8.190 nan 0.000 0.425 196 L N 4.876 125.796 121.223 -0.506 0.000 2.313 196 L HA 0.686 5.026 4.340 0.000 0.000 0.283 196 L C -1.284 175.347 176.870 -0.398 0.000 1.013 196 L CA -0.094 54.491 54.840 -0.425 0.000 0.816 196 L CB 1.360 43.129 42.059 -0.483 0.000 1.236 196 L HN 0.647 nan 8.230 nan 0.000 0.419 197 W N 4.939 126.177 121.300 -0.104 0.000 2.496 197 W HA 0.739 5.399 4.660 0.000 0.000 0.327 197 W C -0.817 175.680 176.519 -0.037 0.000 1.086 197 W CA -0.664 56.647 57.345 -0.057 0.000 1.222 197 W CB 1.759 31.200 29.460 -0.031 0.000 1.304 197 W HN 0.242 nan 8.180 nan 0.000 0.547 198 V N 2.077 122.140 119.914 0.249 0.000 2.733 198 V HA 0.479 4.599 4.120 0.000 0.000 0.306 198 V C -0.148 176.072 176.094 0.211 0.000 1.084 198 V CA -1.097 61.291 62.300 0.146 0.000 0.905 198 V CB 1.763 33.581 31.823 -0.009 0.000 1.010 198 V HN 0.552 nan 8.190 nan 0.000 0.424 199 T N 0.218 114.870 114.554 0.163 0.000 2.829 199 T HA 0.659 5.009 4.350 0.000 0.000 0.282 199 T C -0.495 174.285 174.700 0.133 0.000 0.990 199 T CA -0.601 61.609 62.100 0.183 0.000 1.028 199 T CB 1.979 70.891 68.868 0.074 0.000 0.951 199 T HN 0.800 nan 8.240 nan 0.000 0.460 200 E N 2.418 122.725 120.200 0.179 0.000 2.121 200 E HA 0.267 4.617 4.350 0.000 0.000 0.255 200 E C 0.565 177.202 176.600 0.062 0.000 0.906 200 E CA -0.579 55.887 56.400 0.109 0.000 0.745 200 E CB 0.566 30.392 29.700 0.211 0.000 1.155 200 E HN 0.781 nan 8.360 nan 0.000 0.424 201 T N 1.696 116.247 114.554 -0.005 0.000 2.622 201 T HA -0.206 4.144 4.350 0.000 0.000 0.266 201 T C 1.773 176.475 174.700 0.003 0.000 1.047 201 T CA 2.145 64.231 62.100 -0.024 0.000 1.159 201 T CB -0.313 68.521 68.868 -0.056 0.000 0.863 201 T HN 0.654 nan 8.240 nan 0.000 0.422 202 T N -0.568 113.981 114.554 -0.009 0.000 3.160 202 T HA 0.437 4.787 4.350 0.000 0.000 0.257 202 T C 1.426 176.175 174.700 0.082 0.000 1.147 202 T CA 0.580 62.705 62.100 0.041 0.000 1.064 202 T CB -0.129 68.764 68.868 0.041 0.000 0.949 202 T HN 0.338 nan 8.240 nan 0.000 0.526 203 A N 0.879 123.753 122.820 0.089 0.000 2.508 203 A HA 0.415 4.735 4.320 0.000 0.000 0.250 203 A C 0.714 178.387 177.584 0.147 0.000 1.208 203 A CA -0.398 51.709 52.037 0.116 0.000 0.960 203 A CB -0.055 19.009 19.000 0.108 0.000 1.099 203 A HN 0.338 nan 8.150 nan 0.000 0.542 204 N N 0.530 119.323 118.700 0.156 0.000 2.714 204 N HA -0.135 4.605 4.740 0.000 0.000 0.253 204 N C -0.633 175.070 175.510 0.321 0.000 1.024 204 N CA 0.997 54.196 53.050 0.248 0.000 0.726 204 N CB -0.811 37.827 38.487 0.251 0.000 0.908 204 N HN 0.706 nan 8.380 nan 0.000 0.542 205 R N -0.103 120.554 120.500 0.261 0.000 2.744 205 R HA 0.566 4.906 4.340 0.000 0.000 0.279 205 R C -0.501 175.908 176.300 0.181 0.000 0.977 205 R CA -0.984 55.117 56.100 0.001 0.000 0.906 205 R CB 1.713 31.831 30.300 -0.303 0.000 1.197 205 R HN 0.074 nan 8.270 nan 0.000 0.463 206 L N 2.311 123.471 121.223 -0.105 0.000 2.307 206 L HA 0.378 4.718 4.340 0.000 0.000 0.284 206 L C -0.818 175.946 176.870 -0.176 0.000 1.023 206 L CA -0.157 54.691 54.840 0.012 0.000 0.810 206 L CB 1.001 42.886 42.059 -0.291 0.000 1.231 206 L HN 0.526 nan 8.230 nan 0.000 0.423 207 H N 4.885 123.967 119.070 0.020 0.000 2.457 207 H HA 0.439 4.995 4.556 0.000 0.000 0.335 207 H C -0.780 174.528 175.328 -0.035 0.000 1.115 207 H CA -0.679 55.347 56.048 -0.037 0.000 1.219 207 H CB 1.931 31.665 29.762 -0.047 0.000 1.471 207 H HN 0.512 nan 8.280 nan 0.000 0.491 208 R N 3.925 124.377 120.500 -0.080 0.000 2.435 208 R HA 0.384 4.724 4.340 0.000 0.000 0.308 208 R C -1.261 174.855 176.300 -0.307 0.000 0.975 208 R CA -0.551 55.332 56.100 -0.361 0.000 0.867 208 R CB 0.525 30.567 30.300 -0.430 0.000 1.171 208 R HN 0.549 nan 8.270 nan 0.000 0.470 209 I N 3.871 124.226 120.570 -0.358 0.000 2.354 209 I HA 0.353 4.523 4.170 0.000 0.000 0.286 209 I C 0.081 176.020 176.117 -0.297 0.000 1.007 209 I CA -0.804 60.336 61.300 -0.267 0.000 1.167 209 I CB 1.951 39.816 38.000 -0.225 0.000 1.320 209 I HN 0.628 nan 8.210 nan 0.000 0.458 210 A N 8.304 130.987 122.820 -0.229 0.000 2.347 210 A HA 0.652 4.973 4.320 0.000 0.000 0.287 210 A C -0.354 177.128 177.584 -0.171 0.000 1.199 210 A CA -0.187 51.731 52.037 -0.199 0.000 0.851 210 A CB 0.078 18.990 19.000 -0.147 0.000 1.118 210 A HN 0.706 nan 8.150 nan 0.000 0.525 211 L N 2.396 123.514 121.223 -0.174 0.000 2.334 211 L HA 0.402 4.742 4.340 0.000 0.000 0.275 211 L C 0.493 177.294 176.870 -0.116 0.000 1.036 211 L CA -0.896 53.855 54.840 -0.148 0.000 0.807 211 L CB 1.196 43.156 42.059 -0.164 0.000 1.231 211 L HN 0.635 nan 8.230 nan 0.000 0.438 212 E N 0.660 120.798 120.200 -0.104 0.000 2.397 212 E HA -0.014 4.336 4.350 0.000 0.000 0.254 212 E C 0.026 176.581 176.600 -0.076 0.000 1.231 212 E CA -0.230 56.120 56.400 -0.084 0.000 0.954 212 E CB 0.671 30.323 29.700 -0.080 0.000 1.024 212 E HN 0.492 nan 8.360 nan 0.000 0.481 213 D N 0.765 121.129 120.400 -0.059 0.000 2.221 213 D HA -0.164 4.477 4.640 0.000 0.000 0.204 213 D C 1.154 177.421 176.300 -0.056 0.000 0.982 213 D CA 1.090 55.062 54.000 -0.047 0.000 0.857 213 D CB -0.147 40.634 40.800 -0.032 0.000 0.934 213 D HN 0.432 nan 8.370 nan 0.000 0.475 214 D N -0.752 119.608 120.400 -0.066 0.000 2.378 214 D HA -0.026 4.614 4.640 0.000 0.000 0.222 214 D C 1.667 177.885 176.300 -0.138 0.000 0.980 214 D CA 1.097 55.050 54.000 -0.078 0.000 0.907 214 D CB -0.562 40.199 40.800 -0.066 0.000 0.899 214 D HN 0.215 nan 8.370 nan 0.000 0.527 215 G N -0.245 108.471 108.800 -0.139 0.000 2.189 215 G HA2 -0.337 3.623 3.960 0.000 0.000 0.267 215 G HA3 -0.337 3.623 3.960 0.000 0.000 0.267 215 G C 1.007 175.772 174.900 -0.226 0.000 0.975 215 G CA 1.388 46.377 45.100 -0.186 0.000 0.644 215 G HN 1.014 nan 8.290 nan 0.000 0.537 216 V N -4.145 115.661 119.914 -0.181 0.000 3.539 216 V HA 0.454 4.574 4.120 0.000 0.000 0.262 216 V C 0.879 176.917 176.094 -0.092 0.000 1.381 216 V CA 1.060 63.282 62.300 -0.130 0.000 1.060 216 V CB 0.496 32.256 31.823 -0.106 0.000 0.842 216 V HN 0.254 nan 8.190 nan 0.000 0.445 217 T N 3.462 117.958 114.554 -0.096 0.000 2.743 217 T HA 0.621 4.971 4.350 0.000 0.000 0.293 217 T C -0.015 174.619 174.700 -0.110 0.000 0.945 217 T CA 0.033 62.076 62.100 -0.094 0.000 1.030 217 T CB 1.305 70.122 68.868 -0.086 0.000 0.912 217 T HN 0.249 nan 8.240 nan 0.000 0.483 218 I N 3.579 124.079 120.570 -0.117 0.000 2.496 218 I HA 0.096 4.267 4.170 0.000 0.000 0.285 218 I C 1.140 177.171 176.117 -0.143 0.000 1.080 218 I CA -0.516 60.705 61.300 -0.131 0.000 1.404 218 I CB 0.605 38.528 38.000 -0.128 0.000 1.403 218 I HN 0.505 nan 8.210 nan 0.000 0.539 219 Q N 6.866 126.582 119.800 -0.139 0.000 2.428 219 Q HA 0.098 4.438 4.340 0.000 0.000 0.276 219 Q C -2.162 173.711 176.000 -0.212 0.000 1.059 219 Q CA -1.484 54.230 55.803 -0.147 0.000 0.923 219 Q CB -0.139 28.532 28.738 -0.112 0.000 1.283 219 Q HN 0.348 nan 8.270 nan 0.000 0.447 220 P HA -0.143 nan 4.420 nan 0.000 0.260 220 P C -0.958 175.997 177.300 -0.575 0.000 1.172 220 P CA 0.568 63.263 63.100 -0.675 0.000 0.760 220 P CB -0.009 31.289 31.700 -0.670 0.000 0.773 221 F N 1.171 121.095 119.950 -0.043 0.000 3.100 221 F HA -0.212 4.315 4.527 0.000 0.000 0.283 221 F C 1.564 177.330 175.800 -0.056 0.000 0.900 221 F CA 0.944 58.917 58.000 -0.044 0.000 1.010 221 F CB -2.608 36.371 39.000 -0.036 0.000 1.029 221 F HN 0.461 nan 8.300 nan 0.000 0.637 222 G N -0.504 108.285 108.800 -0.019 0.000 2.712 222 G HA2 0.353 4.313 3.960 0.000 0.000 0.212 222 G HA3 0.353 4.313 3.960 0.000 0.000 0.212 222 G C 0.644 175.501 174.900 -0.071 0.000 1.142 222 G CA 0.424 45.494 45.100 -0.050 0.000 0.789 222 G HN 0.805 nan 8.290 nan 0.000 0.535 223 A N 1.030 123.820 122.820 -0.050 0.000 2.252 223 A HA 0.676 4.996 4.320 0.000 0.000 0.309 223 A C 0.395 177.961 177.584 -0.029 0.000 1.285 223 A CA 0.041 52.047 52.037 -0.052 0.000 0.900 223 A CB 0.386 19.363 19.000 -0.037 0.000 1.157 223 A HN 0.405 nan 8.150 nan 0.000 0.536 224 T N -0.863 113.653 114.554 -0.064 0.000 2.888 224 T HA 0.708 5.058 4.350 0.000 0.000 0.288 224 T C -0.563 174.041 174.700 -0.159 0.000 1.063 224 T CA -0.712 61.339 62.100 -0.081 0.000 1.010 224 T CB 1.122 69.946 68.868 -0.073 0.000 1.214 224 T HN 0.301 nan 8.240 nan 0.000 0.533 225 I N 2.958 123.411 120.570 -0.194 0.000 2.503 225 I HA 0.299 4.470 4.170 0.000 0.000 0.277 225 I C -1.531 174.447 176.117 -0.231 0.000 1.078 225 I CA -2.664 58.436 61.300 -0.333 0.000 1.184 225 I CB 0.709 38.440 38.000 -0.447 0.000 1.353 225 I HN 0.612 nan 8.210 nan 0.000 0.490 226 P HA -0.078 nan 4.420 nan 0.000 0.225 226 P C -0.176 177.057 177.300 -0.111 0.000 1.156 226 P CA 0.975 63.984 63.100 -0.151 0.000 0.787 226 P CB 0.625 32.253 31.700 -0.120 0.000 0.802 227 Y N -0.916 119.149 120.300 -0.391 0.000 2.513 227 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 227 Y C -1.319 174.272 175.900 -0.516 0.000 1.055 227 Y CA -1.400 56.455 58.100 -0.408 0.000 1.020 227 Y CB 1.368 39.476 38.460 -0.587 0.000 1.301 227 Y HN -0.310 nan 8.280 nan 0.000 0.453 228 Y N 5.687 125.527 120.300 -0.767 0.000 2.356 228 Y HA 0.417 4.968 4.550 0.000 0.000 0.334 228 Y C -0.590 174.944 175.900 -0.611 0.000 0.958 228 Y CA -0.707 57.100 58.100 -0.490 0.000 1.196 228 Y CB 0.489 38.758 38.460 -0.319 0.000 1.137 228 Y HN 0.459 nan 8.280 nan 0.000 0.485 229 F N 0.935 120.867 119.950 -0.030 0.000 2.426 229 F HA 0.414 4.941 4.527 0.000 0.000 0.309 229 F C 0.976 176.821 175.800 0.075 0.000 1.246 229 F CA 0.146 58.219 58.000 0.122 0.000 1.229 229 F CB 0.672 39.795 39.000 0.204 0.000 1.255 229 F HN 0.238 nan 8.300 nan 0.000 0.558 230 T N -0.658 114.100 114.554 0.340 0.000 2.868 230 T HA 0.603 4.953 4.350 0.000 0.000 0.306 230 T C -0.745 174.064 174.700 0.181 0.000 1.224 230 T CA 0.060 62.279 62.100 0.199 0.000 1.012 230 T CB 1.155 70.100 68.868 0.128 0.000 1.221 230 T HN 1.325 nan 8.240 nan 0.000 0.499 231 G N 2.072 110.957 108.800 0.141 0.000 2.692 231 G HA2 0.014 3.974 3.960 0.000 0.000 0.686 231 G HA3 0.014 3.974 3.960 0.000 0.000 0.686 231 G C -1.010 173.976 174.900 0.143 0.000 1.243 231 G CA -0.281 44.897 45.100 0.130 0.000 0.782 231 G HN 1.210 nan 8.290 nan 0.000 0.625 232 H N 0.829 119.924 119.070 0.042 0.000 2.610 232 H HA 0.537 5.093 4.556 0.000 0.000 0.336 232 H C 1.472 176.809 175.328 0.015 0.000 1.087 232 H CA 0.678 56.747 56.048 0.035 0.000 1.405 232 H CB 0.873 30.646 29.762 0.019 0.000 1.460 232 H HN 0.573 nan 8.280 nan 0.000 0.538 233 E N 2.777 122.739 120.200 -0.397 0.000 2.132 233 E HA 0.241 4.591 4.350 0.000 0.000 0.193 233 E C 0.497 177.053 176.600 -0.073 0.000 0.951 233 E CA 0.484 56.605 56.400 -0.466 0.000 0.843 233 E CB 0.605 30.054 29.700 -0.419 0.000 0.807 233 E HN 0.788 nan 8.360 nan 0.000 0.467 234 G N 1.159 109.941 108.800 -0.031 0.000 2.313 234 G HA2 0.121 4.081 3.960 0.000 0.000 0.296 234 G HA3 0.121 4.081 3.960 0.000 0.000 0.296 234 G C -3.077 171.744 174.900 -0.131 0.000 1.356 234 G CA -1.020 44.055 45.100 -0.041 0.000 0.833 234 G HN -0.212 nan 8.290 nan 0.000 0.552 235 P HA 0.239 nan 4.420 nan 0.000 0.271 235 P C -0.850 176.353 177.300 -0.163 0.000 1.218 235 P CA 0.399 63.208 63.100 -0.485 0.000 0.780 235 P CB 2.119 33.205 31.700 -1.023 0.000 0.901 236 D N 0.671 121.014 120.400 -0.095 0.000 2.574 236 D HA 0.199 4.839 4.640 0.000 0.000 0.210 236 D C 0.033 176.307 176.300 -0.044 0.000 1.277 236 D CA -0.332 53.661 54.000 -0.012 0.000 1.121 236 D CB 0.558 41.387 40.800 0.048 0.000 1.192 236 D HN 0.251 nan 8.370 nan 0.000 0.602 237 S N -0.789 114.855 115.700 -0.094 0.000 2.584 237 S HA 0.411 4.881 4.470 0.000 0.000 0.270 237 S C 0.372 174.836 174.600 -0.227 0.000 1.346 237 S CA -0.416 57.636 58.200 -0.248 0.000 1.018 237 S CB 0.392 63.176 63.200 -0.694 0.000 0.899 237 S HN 0.599 nan 8.310 nan 0.000 0.542 238 C N -0.301 118.883 119.300 -0.194 0.000 3.241 238 C HA 0.950 5.410 4.460 0.000 0.000 0.312 238 C C -0.336 174.678 174.990 0.042 0.000 1.350 238 C CA -1.219 57.773 59.018 -0.042 0.000 1.415 238 C CB 0.268 28.019 27.740 0.019 0.000 1.770 238 C HN 1.229 nan 8.230 nan 0.000 0.466 239 C N 1.023 120.412 119.300 0.148 0.000 3.318 239 C HA 0.915 5.375 4.460 0.000 0.000 0.322 239 C C -0.515 174.667 174.990 0.320 0.000 1.398 239 C CA -0.621 58.542 59.018 0.241 0.000 1.339 239 C CB 0.556 28.461 27.740 0.275 0.000 1.668 239 C HN 1.423 nan 8.230 nan 0.000 0.462 240 I N -0.212 120.560 120.570 0.338 0.000 3.133 240 I HA 0.941 5.112 4.170 0.000 0.000 0.311 240 I C -0.795 175.547 176.117 0.376 0.000 1.072 240 I CA -0.431 61.079 61.300 0.350 0.000 1.015 240 I CB 1.858 39.972 38.000 0.189 0.000 1.233 240 I HN 0.890 nan 8.210 nan 0.000 0.473 241 D N 0.045 120.631 120.400 0.310 0.000 2.525 241 D HA 0.276 4.916 4.640 0.000 0.000 0.249 241 D C 0.683 177.004 176.300 0.034 0.000 1.072 241 D CA -0.310 53.691 54.000 0.000 0.000 1.067 241 D CB 1.199 41.997 40.800 -0.003 0.000 1.282 241 D HN 0.617 nan 8.370 nan 0.000 0.587 242 S N -1.277 114.401 115.700 -0.038 0.000 2.500 242 S HA -0.137 4.333 4.470 0.000 0.000 0.239 242 S C 0.499 175.133 174.600 0.056 0.000 0.989 242 S CA 0.708 58.934 58.200 0.043 0.000 0.951 242 S CB -0.368 62.838 63.200 0.011 0.000 0.759 242 S HN 0.440 nan 8.310 nan 0.000 0.523 243 D N 1.136 121.585 120.400 0.082 0.000 2.340 243 D HA 0.179 4.819 4.640 0.000 0.000 0.217 243 D C -0.057 176.291 176.300 0.081 0.000 1.081 243 D CA 0.074 54.130 54.000 0.093 0.000 0.842 243 D CB -0.094 40.809 40.800 0.173 0.000 0.934 243 D HN 0.199 nan 8.370 nan 0.000 0.511 244 D N 0.374 120.823 120.400 0.082 0.000 3.041 244 D HA -0.151 4.489 4.640 0.000 0.000 0.220 244 D C -0.302 176.056 176.300 0.096 0.000 1.157 244 D CA 0.490 54.550 54.000 0.099 0.000 0.876 244 D CB -0.962 39.902 40.800 0.107 0.000 1.107 244 D HN 0.297 nan 8.370 nan 0.000 0.422 245 N N 0.494 119.244 118.700 0.082 0.000 2.513 245 N HA 0.381 5.121 4.740 0.000 0.000 0.274 245 N C 0.080 175.552 175.510 -0.064 0.000 1.189 245 N CA -0.206 52.819 53.050 -0.043 0.000 0.975 245 N CB 1.255 39.683 38.487 -0.098 0.000 1.157 245 N HN 0.174 nan 8.380 nan 0.000 0.465 246 L N 2.216 123.274 121.223 -0.274 0.000 2.313 246 L HA 0.403 4.743 4.340 0.000 0.000 0.283 246 L C -1.474 175.292 176.870 -0.172 0.000 1.013 246 L CA -0.570 54.108 54.840 -0.270 0.000 0.816 246 L CB 0.586 42.177 42.059 -0.781 0.000 1.236 246 L HN 0.384 nan 8.230 nan 0.000 0.419 247 Y N 4.384 124.709 120.300 0.042 0.000 2.331 247 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 247 Y C -0.300 175.632 175.900 0.053 0.000 0.976 247 Y CA -0.818 57.323 58.100 0.068 0.000 1.137 247 Y CB 1.758 40.250 38.460 0.053 0.000 1.172 247 Y HN 0.259 nan 8.280 nan 0.000 0.478 248 V N 3.751 123.786 119.914 0.201 0.000 2.407 248 V HA 0.588 4.708 4.120 0.000 0.000 0.291 248 V C 0.047 176.192 176.094 0.085 0.000 1.018 248 V CA -1.126 61.262 62.300 0.146 0.000 0.842 248 V CB 1.185 33.164 31.823 0.260 0.000 0.996 248 V HN 0.896 nan 8.190 nan 0.000 0.426 249 A N 7.155 129.990 122.820 0.025 0.000 2.450 249 A HA 0.661 4.981 4.320 0.000 0.000 0.255 249 A C 0.039 177.622 177.584 -0.002 0.000 1.096 249 A CA -0.162 51.888 52.037 0.021 0.000 0.778 249 A CB 0.124 19.137 19.000 0.022 0.000 1.031 249 A HN 0.687 nan 8.150 nan 0.000 0.494 250 M N 3.287 122.890 119.600 0.004 0.000 2.055 250 M HA 0.151 4.631 4.480 0.000 0.000 0.347 250 M C -0.736 175.575 176.300 0.020 0.000 1.123 250 M CA -0.610 54.676 55.300 -0.023 0.000 1.035 250 M CB 0.263 32.855 32.600 -0.013 0.000 1.484 250 M HN 0.676 nan 8.290 nan 0.000 0.428 251 Y N 2.329 122.582 120.300 -0.078 0.000 2.569 251 Y HA 0.345 4.895 4.550 0.000 0.000 0.332 251 Y C 1.343 177.192 175.900 -0.085 0.000 1.120 251 Y CA 1.867 59.933 58.100 -0.057 0.000 1.416 251 Y CB 0.448 38.884 38.460 -0.039 0.000 1.210 251 Y HN 1.001 nan 8.280 nan 0.000 0.528 252 G N 4.318 112.728 108.800 -0.650 0.000 2.179 252 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 252 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 252 G C 0.648 175.423 174.900 -0.209 0.000 0.977 252 G CA 0.579 45.381 45.100 -0.496 0.000 0.641 252 G HN 0.648 nan 8.290 nan 0.000 0.533 253 Q N -0.587 119.128 119.800 -0.141 0.000 2.246 253 Q HA 0.411 4.751 4.340 0.000 0.000 0.222 253 Q C 1.610 177.577 176.000 -0.055 0.000 0.851 253 Q CA 0.210 55.977 55.803 -0.060 0.000 0.945 253 Q CB 1.064 29.791 28.738 -0.018 0.000 1.122 253 Q HN 1.458 nan 8.270 nan 0.000 0.508 254 G N 3.113 111.865 108.800 -0.080 0.000 2.338 254 G HA2 -0.321 3.639 3.960 0.000 0.000 0.296 254 G HA3 -0.321 3.639 3.960 0.000 0.000 0.296 254 G C -0.073 174.780 174.900 -0.078 0.000 1.040 254 G CA 1.073 46.122 45.100 -0.085 0.000 1.004 254 G HN 0.431 nan 8.290 nan 0.000 0.509 255 R N -2.930 117.538 120.500 -0.053 0.000 2.728 255 R HA 0.749 5.089 4.340 0.000 0.000 0.274 255 R C -1.620 174.674 176.300 -0.009 0.000 1.030 255 R CA -1.129 54.949 56.100 -0.037 0.000 0.876 255 R CB 1.240 31.532 30.300 -0.015 0.000 1.259 255 R HN 0.409 nan 8.270 nan 0.000 0.468 256 V N 1.932 121.846 119.914 -0.001 0.000 2.638 256 V HA 0.462 4.582 4.120 0.000 0.000 0.306 256 V C -0.536 175.568 176.094 0.017 0.000 1.052 256 V CA -0.780 61.539 62.300 0.030 0.000 0.885 256 V CB 1.793 33.644 31.823 0.046 0.000 0.999 256 V HN 0.534 nan 8.190 nan 0.000 0.424 257 L N 4.653 125.897 121.223 0.035 0.000 2.322 257 L HA 0.722 5.062 4.340 0.000 0.000 0.279 257 L C -0.725 175.996 176.870 -0.248 0.000 1.036 257 L CA -0.802 53.969 54.840 -0.114 0.000 0.807 257 L CB 2.089 44.123 42.059 -0.042 0.000 1.226 257 L HN 0.370 nan 8.230 nan 0.000 0.433 258 V N 2.439 122.052 119.914 -0.502 0.000 2.495 258 V HA 0.502 4.622 4.120 0.000 0.000 0.298 258 V C -0.626 174.987 176.094 -0.802 0.000 1.031 258 V CA -0.563 61.407 62.300 -0.550 0.000 0.871 258 V CB 1.647 33.237 31.823 -0.389 0.000 0.988 258 V HN 0.396 nan 8.190 nan 0.000 0.432 259 F N 2.443 122.152 119.950 -0.400 0.000 2.561 259 F HA 0.581 5.108 4.527 0.000 0.000 0.321 259 F C 0.499 176.100 175.800 -0.331 0.000 1.065 259 F CA -0.895 56.890 58.000 -0.359 0.000 0.934 259 F CB 1.629 40.368 39.000 -0.435 0.000 1.215 259 F HN 0.642 nan 8.300 nan 0.000 0.471 260 N N 0.703 119.391 118.700 -0.021 0.000 2.418 260 N HA 0.154 4.894 4.740 0.000 0.000 0.283 260 N C 0.564 176.129 175.510 0.091 0.000 1.267 260 N CA -0.676 52.357 53.050 -0.028 0.000 0.975 260 N CB 0.235 38.710 38.487 -0.021 0.000 1.167 260 N HN 0.692 nan 8.380 nan 0.000 0.581 261 K N -0.717 119.759 120.400 0.128 0.000 2.281 261 K HA -0.093 4.227 4.320 0.000 0.000 0.203 261 K C 0.986 177.814 176.600 0.381 0.000 1.046 261 K CA 1.134 57.581 56.287 0.267 0.000 0.938 261 K CB -0.129 32.468 32.500 0.162 0.000 0.737 261 K HN 0.411 nan 8.250 nan 0.000 0.458 262 R N 0.069 120.760 120.500 0.318 0.000 2.317 262 R HA 0.081 4.421 4.340 0.000 0.000 0.208 262 R C 0.511 177.064 176.300 0.422 0.000 0.914 262 R CA 0.437 56.747 56.100 0.350 0.000 1.060 262 R CB 0.533 31.038 30.300 0.342 0.000 1.015 262 R HN 0.558 nan 8.270 nan 0.000 0.498 263 G N 0.412 109.484 108.800 0.453 0.000 2.132 263 G HA2 -0.293 3.667 3.960 0.000 0.000 0.234 263 G HA3 -0.293 3.667 3.960 0.000 0.000 0.234 263 G C -0.371 174.591 174.900 0.104 0.000 0.989 263 G CA -0.331 44.919 45.100 0.249 0.000 0.676 263 G HN 0.294 nan 8.290 nan 0.000 0.522 264 Y N 1.174 121.567 120.300 0.155 0.000 2.323 264 Y HA 0.499 5.050 4.550 0.000 0.000 0.331 264 Y C -1.596 174.322 175.900 0.029 0.000 1.092 264 Y CA -2.197 55.974 58.100 0.118 0.000 1.150 264 Y CB 1.727 40.221 38.460 0.057 0.000 1.200 264 Y HN -0.003 nan 8.280 nan 0.000 0.472 265 P HA 0.077 nan 4.420 nan 0.000 0.271 265 P C 0.124 177.289 177.300 -0.224 0.000 1.220 265 P CA 0.426 63.251 63.100 -0.457 0.000 0.768 265 P CB 0.959 32.355 31.700 -0.507 0.000 0.848 266 I N -0.006 120.389 120.570 -0.291 0.000 4.557 266 I HA 0.518 4.688 4.170 0.000 0.000 0.333 266 I C 0.414 176.549 176.117 0.030 0.000 1.332 266 I CA -0.294 60.925 61.300 -0.135 0.000 1.240 266 I CB 0.936 38.781 38.000 -0.259 0.000 1.312 266 I HN 0.308 nan 8.210 nan 0.000 0.457 267 G N 1.078 109.843 108.800 -0.058 0.000 2.692 267 G HA2 0.616 4.576 3.960 0.000 0.000 0.291 267 G HA3 0.616 4.576 3.960 0.000 0.000 0.291 267 G C -2.131 172.712 174.900 -0.096 0.000 1.423 267 G CA -0.449 44.678 45.100 0.045 0.000 0.843 267 G HN 0.186 nan 8.290 nan 0.000 0.486 268 Q N -0.084 119.680 119.800 -0.060 0.000 2.281 268 Q HA 0.585 4.925 4.340 0.000 0.000 0.263 268 Q C -1.747 174.225 176.000 -0.047 0.000 0.989 268 Q CA -0.626 55.140 55.803 -0.061 0.000 0.852 268 Q CB 2.134 30.845 28.738 -0.044 0.000 1.337 268 Q HN 0.522 nan 8.270 nan 0.000 0.418 269 I N 4.884 125.430 120.570 -0.039 0.000 2.410 269 I HA 0.359 4.529 4.170 0.000 0.000 0.286 269 I C -0.673 175.412 176.117 -0.052 0.000 1.009 269 I CA -0.633 60.640 61.300 -0.045 0.000 1.111 269 I CB 1.389 39.367 38.000 -0.037 0.000 1.262 269 I HN 0.468 nan 8.210 nan 0.000 0.443 270 L N 6.024 127.211 121.223 -0.060 0.000 2.334 270 L HA 0.497 4.837 4.340 0.000 0.000 0.277 270 L C -0.288 176.501 176.870 -0.136 0.000 1.075 270 L CA -0.884 53.910 54.840 -0.076 0.000 0.804 270 L CB 1.222 43.250 42.059 -0.051 0.000 1.174 270 L HN 0.374 nan 8.230 nan 0.000 0.438 271 I N 3.178 123.634 120.570 -0.190 0.000 2.331 271 I HA 0.299 4.469 4.170 0.000 0.000 0.292 271 I C -2.062 173.901 176.117 -0.256 0.000 0.998 271 I CA -2.587 58.490 61.300 -0.372 0.000 1.267 271 I CB 0.961 38.708 38.000 -0.422 0.000 1.386 271 I HN 0.215 nan 8.210 nan 0.000 0.476 272 P HA 0.127 nan 4.420 nan 0.000 0.264 272 P C 0.869 178.150 177.300 -0.032 0.000 1.183 272 P CA 0.757 63.815 63.100 -0.070 0.000 0.763 272 P CB 0.542 32.259 31.700 0.029 0.000 0.807 273 G N 3.333 112.139 108.800 0.009 0.000 2.195 273 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 273 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 273 G C 1.249 176.200 174.900 0.086 0.000 0.984 273 G CA 0.411 45.552 45.100 0.068 0.000 0.633 273 G HN 0.654 nan 8.290 nan 0.000 0.525 274 R N 0.294 120.805 120.500 0.018 0.000 2.105 274 R HA -0.064 4.276 4.340 0.000 0.000 0.239 274 R C 1.563 177.870 176.300 0.011 0.000 1.135 274 R CA 1.861 57.962 56.100 0.002 0.000 0.967 274 R CB -0.571 29.710 30.300 -0.031 0.000 0.861 274 R HN 0.268 nan 8.270 nan 0.000 0.442 275 D N 1.104 121.516 120.400 0.019 0.000 2.218 275 D HA -0.120 4.520 4.640 0.000 0.000 0.204 275 D C 0.891 177.206 176.300 0.025 0.000 0.976 275 D CA 1.236 55.248 54.000 0.019 0.000 0.853 275 D CB -0.034 40.779 40.800 0.020 0.000 0.939 275 D HN 0.416 nan 8.370 nan 0.000 0.481 276 E N -0.938 119.295 120.200 0.055 0.000 2.463 276 E HA 0.316 4.666 4.350 0.000 0.000 0.193 276 E C 1.204 177.778 176.600 -0.042 0.000 1.041 276 E CA 0.286 56.723 56.400 0.061 0.000 0.879 276 E CB 0.411 30.223 29.700 0.186 0.000 0.997 276 E HN 0.199 nan 8.360 nan 0.000 0.478 277 G N 0.850 109.618 108.800 -0.053 0.000 2.143 277 G HA2 -0.263 3.698 3.960 0.000 0.000 0.249 277 G HA3 -0.263 3.698 3.960 0.000 0.000 0.249 277 G C -0.114 174.667 174.900 -0.198 0.000 0.981 277 G CA -0.147 44.875 45.100 -0.129 0.000 0.665 277 G HN 0.364 nan 8.290 nan 0.000 0.528 278 H N -0.343 118.725 119.070 -0.004 0.000 2.472 278 H HA 0.430 4.986 4.556 0.000 0.000 0.335 278 H C 1.557 176.880 175.328 -0.008 0.000 1.136 278 H CA 0.123 56.173 56.048 0.005 0.000 1.264 278 H CB 0.918 30.690 29.762 0.018 0.000 1.486 278 H HN 0.188 nan 8.280 nan 0.000 0.517 279 M N 2.361 122.048 119.600 0.145 0.000 2.393 279 M HA -0.241 4.239 4.480 0.000 0.000 0.201 279 M C 0.665 176.961 176.300 -0.007 0.000 0.403 279 M CA 0.409 55.758 55.300 0.080 0.000 0.471 279 M CB -1.856 30.793 32.600 0.082 0.000 1.669 279 M HN 0.605 nan 8.290 nan 0.000 0.864 280 L N -0.998 120.203 121.223 -0.037 0.000 2.395 280 L HA -0.065 4.275 4.340 0.000 0.000 0.218 280 L C 1.535 178.301 176.870 -0.173 0.000 1.130 280 L CA 0.705 55.484 54.840 -0.102 0.000 0.826 280 L CB -0.224 41.765 42.059 -0.117 0.000 0.941 280 L HN 0.335 nan 8.230 nan 0.000 0.451 281 R N 1.172 121.591 120.500 -0.135 0.000 4.792 281 R HA 0.066 4.406 4.340 0.000 0.000 0.205 281 R C 0.234 176.564 176.300 0.050 0.000 1.875 281 R CA -0.209 55.804 56.100 -0.145 0.000 1.588 281 R CB -0.338 29.967 30.300 0.009 0.000 1.401 281 R HN 0.185 nan 8.270 nan 0.000 0.834 282 S N -0.284 115.427 115.700 0.018 0.000 2.430 282 S HA 0.043 4.513 4.470 0.000 0.000 0.282 282 S C 1.300 175.989 174.600 0.148 0.000 1.186 282 S CA -0.613 57.629 58.200 0.069 0.000 1.060 282 S CB 1.268 64.472 63.200 0.006 0.000 0.966 282 S HN 0.457 nan 8.310 nan 0.000 0.501 283 T N -0.809 113.851 114.554 0.177 0.000 3.000 283 T HA 0.256 4.606 4.350 0.000 0.000 0.248 283 T C 0.181 174.969 174.700 0.146 0.000 1.034 283 T CA 0.141 62.350 62.100 0.183 0.000 1.060 283 T CB -0.317 68.657 68.868 0.178 0.000 0.983 283 T HN 0.768 nan 8.240 nan 0.000 0.482 284 H N 1.430 120.538 119.070 0.063 0.000 3.029 284 H HA 0.540 5.096 4.556 0.000 0.000 0.358 284 H C -3.180 172.169 175.328 0.033 0.000 1.129 284 H CA -1.410 54.668 56.048 0.051 0.000 1.230 284 H CB 3.001 32.789 29.762 0.043 0.000 1.827 284 H HN 0.025 nan 8.280 nan 0.000 0.530 285 P HA 0.331 nan 4.420 nan 0.000 0.308 285 P C -1.639 175.736 177.300 0.125 0.000 1.416 285 P CA -0.900 62.234 63.100 0.057 0.000 1.059 285 P CB 3.052 34.746 31.700 -0.009 0.000 1.289 286 Q N 1.349 121.135 119.800 -0.023 0.000 2.438 286 Q HA 0.508 4.848 4.340 0.000 0.000 0.272 286 Q C -1.934 174.036 176.000 -0.049 0.000 0.994 286 Q CA -0.315 55.557 55.803 0.116 0.000 0.887 286 Q CB 1.189 30.128 28.738 0.336 0.000 1.432 286 Q HN 0.239 nan 8.270 nan 0.000 0.392 287 F N 2.549 122.498 119.950 -0.002 0.000 2.379 287 F HA 0.494 5.021 4.527 0.000 0.000 0.332 287 F C 0.542 175.972 175.800 -0.617 0.000 1.096 287 F CA -0.567 57.293 58.000 -0.234 0.000 1.105 287 F CB 0.856 39.715 39.000 -0.236 0.000 1.189 287 F HN 0.421 nan 8.300 nan 0.000 0.515 288 I N 4.917 125.177 120.570 -0.515 0.000 2.517 288 I HA 0.114 4.284 4.170 0.000 0.000 0.285 288 I C -2.088 173.673 176.117 -0.594 0.000 1.106 288 I CA -1.736 58.999 61.300 -0.943 0.000 1.402 288 I CB 0.430 38.166 38.000 -0.440 0.000 1.399 288 I HN 0.247 nan 8.210 nan 0.000 0.535 289 P HA -0.082 nan 4.420 nan 0.000 0.261 289 P C 0.817 177.888 177.300 -0.382 0.000 1.165 289 P CA 0.872 63.642 63.100 -0.550 0.000 0.759 289 P CB 0.416 31.775 31.700 -0.567 0.000 0.772 290 G N 1.480 110.060 108.800 -0.366 0.000 2.184 290 G HA2 -0.222 3.738 3.960 0.000 0.000 0.264 290 G HA3 -0.222 3.738 3.960 0.000 0.000 0.264 290 G C 0.303 175.093 174.900 -0.182 0.000 0.975 290 G CA 0.583 45.536 45.100 -0.244 0.000 0.642 290 G HN 0.877 nan 8.290 nan 0.000 0.536 291 T N -2.851 111.588 114.554 -0.190 0.000 2.864 291 T HA 0.609 4.959 4.350 0.000 0.000 0.289 291 T C 0.614 175.247 174.700 -0.111 0.000 1.082 291 T CA 0.160 62.183 62.100 -0.128 0.000 1.009 291 T CB 1.650 70.455 68.868 -0.104 0.000 1.234 291 T HN 0.475 nan 8.240 nan 0.000 0.526 292 N N -0.294 118.375 118.700 -0.051 0.000 2.235 292 N HA 0.039 4.779 4.740 0.000 0.000 0.209 292 N C 0.126 175.745 175.510 0.182 0.000 1.122 292 N CA -0.441 52.628 53.050 0.032 0.000 0.845 292 N CB 0.108 38.574 38.487 -0.035 0.000 1.004 292 N HN 0.816 nan 8.380 nan 0.000 0.499 293 Q N 1.165 121.003 119.800 0.063 0.000 2.307 293 Q HA 0.252 4.592 4.340 0.000 0.000 0.259 293 Q C -1.123 174.754 176.000 -0.205 0.000 0.998 293 Q CA -0.639 55.113 55.803 -0.086 0.000 0.923 293 Q CB 0.652 29.303 28.738 -0.145 0.000 1.196 293 Q HN 0.283 nan 8.270 nan 0.000 0.416 294 L N 5.363 126.343 121.223 -0.404 0.000 2.307 294 L HA 0.458 4.798 4.340 0.000 0.000 0.282 294 L C -1.085 175.508 176.870 -0.462 0.000 1.051 294 L CA -0.386 54.032 54.840 -0.704 0.000 0.804 294 L CB 1.128 42.642 42.059 -0.907 0.000 1.197 294 L HN 0.634 nan 8.230 nan 0.000 0.431 295 I N 6.076 126.416 120.570 -0.383 0.000 2.493 295 I HA 0.430 4.601 4.170 0.000 0.000 0.298 295 I C -0.296 175.746 176.117 -0.126 0.000 0.998 295 I CA -0.401 60.733 61.300 -0.276 0.000 1.137 295 I CB 1.557 39.418 38.000 -0.231 0.000 1.310 295 I HN 0.531 nan 8.210 nan 0.000 0.445 296 I N 5.252 125.808 120.570 -0.024 0.000 2.534 296 I HA 0.316 4.486 4.170 0.000 0.000 0.288 296 I C -0.217 175.993 176.117 0.156 0.000 1.077 296 I CA -0.616 60.721 61.300 0.062 0.000 1.051 296 I CB 2.104 40.137 38.000 0.055 0.000 1.234 296 I HN 0.612 nan 8.210 nan 0.000 0.425 297 C N 2.812 122.200 119.300 0.145 0.000 2.365 297 C HA 0.915 5.375 4.460 0.000 0.000 0.351 297 C C 0.256 175.353 174.990 0.177 0.000 1.240 297 C CA -0.440 58.672 59.018 0.156 0.000 2.062 297 C CB 0.914 28.713 27.740 0.099 0.000 2.387 297 C HN 0.843 nan 8.230 nan 0.000 0.537 298 S N 1.242 117.066 115.700 0.207 0.000 2.625 298 S HA 0.826 5.296 4.470 0.000 0.000 0.271 298 S C -1.353 173.348 174.600 0.168 0.000 1.161 298 S CA -0.530 57.777 58.200 0.179 0.000 0.820 298 S CB 1.662 64.962 63.200 0.166 0.000 1.137 298 S HN 1.242 nan 8.310 nan 0.000 0.470 299 N N 0.121 118.902 118.700 0.135 0.000 2.610 299 N HA 0.482 5.222 4.740 0.000 0.000 0.264 299 N C -1.701 173.879 175.510 0.117 0.000 1.348 299 N CA -0.630 52.493 53.050 0.122 0.000 0.819 299 N CB 1.487 40.039 38.487 0.107 0.000 1.521 299 N HN 0.337 nan 8.380 nan 0.000 0.497 300 D N 0.323 120.795 120.400 0.121 0.000 2.643 300 D HA 0.368 5.008 4.640 0.000 0.000 0.244 300 D C 0.775 177.143 176.300 0.113 0.000 1.257 300 D CA -0.367 53.711 54.000 0.129 0.000 0.831 300 D CB -0.243 40.663 40.800 0.177 0.000 1.043 300 D HN 0.633 nan 8.370 nan 0.000 0.488 301 I N 0.262 120.901 120.570 0.115 0.000 2.194 301 I HA -0.293 3.877 4.170 0.000 0.000 0.246 301 I C 1.916 178.088 176.117 0.091 0.000 1.093 301 I CA 1.228 62.600 61.300 0.122 0.000 1.355 301 I CB 0.031 38.137 38.000 0.177 0.000 1.046 301 I HN 0.172 nan 8.210 nan 0.000 0.413 302 E N 0.057 120.299 120.200 0.070 0.000 2.209 302 E HA -0.201 4.149 4.350 0.000 0.000 0.196 302 E C 1.569 178.173 176.600 0.007 0.000 0.993 302 E CA 1.043 57.462 56.400 0.033 0.000 0.819 302 E CB -0.001 29.701 29.700 0.003 0.000 0.745 302 E HN 0.424 nan 8.360 nan 0.000 0.477 303 M N -0.998 118.612 119.600 0.017 0.000 2.404 303 M HA 0.216 4.696 4.480 0.000 0.000 0.271 303 M C 0.981 177.330 176.300 0.081 0.000 1.128 303 M CA 0.346 55.651 55.300 0.008 0.000 0.982 303 M CB 0.723 33.275 32.600 -0.079 0.000 1.445 303 M HN 0.208 nan 8.290 nan 0.000 0.495 304 G N 0.701 109.548 108.800 0.078 0.000 2.143 304 G HA2 -0.199 3.761 3.960 0.000 0.000 0.248 304 G HA3 -0.199 3.761 3.960 0.000 0.000 0.248 304 G C 0.499 175.452 174.900 0.088 0.000 0.991 304 G CA 0.133 45.279 45.100 0.077 0.000 0.689 304 G HN 0.637 nan 8.290 nan 0.000 0.522 305 G N -0.720 108.147 108.800 0.112 0.000 2.531 305 G HA2 0.770 4.730 3.960 0.000 0.000 0.281 305 G HA3 0.770 4.730 3.960 0.000 0.000 0.281 305 G C 0.880 175.827 174.900 0.079 0.000 1.382 305 G CA 0.103 45.264 45.100 0.102 0.000 1.045 305 G HN 1.111 nan 8.290 nan 0.000 0.533 306 G N -1.326 107.510 108.800 0.061 0.000 2.641 306 G HA2 0.475 4.435 3.960 0.000 0.000 0.239 306 G HA3 0.475 4.435 3.960 0.000 0.000 0.239 306 G C -0.543 174.386 174.900 0.048 0.000 1.402 306 G CA -0.194 44.931 45.100 0.041 0.000 1.046 306 G HN 0.729 nan 8.290 nan 0.000 0.565 307 S N -0.379 115.327 115.700 0.011 0.000 2.519 307 S HA 0.592 5.062 4.470 0.000 0.000 0.309 307 S C -0.618 173.958 174.600 -0.041 0.000 1.100 307 S CA -0.359 57.843 58.200 0.005 0.000 1.059 307 S CB 1.574 64.758 63.200 -0.026 0.000 1.008 307 S HN 0.592 nan 8.310 nan 0.000 0.478 308 M N 3.546 123.141 119.600 -0.008 0.000 2.518 308 M HA 0.604 5.084 4.480 0.000 0.000 0.300 308 M C -2.234 173.997 176.300 -0.116 0.000 1.175 308 M CA -0.610 54.608 55.300 -0.136 0.000 0.890 308 M CB 1.381 33.813 32.600 -0.280 0.000 1.710 308 M HN 0.597 nan 8.290 nan 0.000 0.453 309 L N 4.425 125.543 121.223 -0.176 0.000 2.307 309 L HA 0.529 4.869 4.340 0.000 0.000 0.284 309 L C -1.396 175.395 176.870 -0.132 0.000 1.023 309 L CA -0.667 54.176 54.840 0.006 0.000 0.810 309 L CB 1.119 43.306 42.059 0.213 0.000 1.231 309 L HN 0.698 nan 8.230 nan 0.000 0.423 310 Y N 0.774 121.132 120.300 0.097 0.000 2.621 310 Y HA 0.652 5.202 4.550 0.000 0.000 0.334 310 Y C 0.433 176.318 175.900 -0.026 0.000 1.074 310 Y CA -0.618 57.524 58.100 0.069 0.000 1.149 310 Y CB 2.315 40.790 38.460 0.026 0.000 1.302 310 Y HN 0.414 nan 8.280 nan 0.000 0.501 311 T N 1.038 115.662 114.554 0.116 0.000 2.889 311 T HA 0.727 5.077 4.350 0.000 0.000 0.315 311 T C -1.758 172.903 174.700 -0.064 0.000 1.291 311 T CA -0.486 61.559 62.100 -0.091 0.000 1.028 311 T CB 0.846 69.539 68.868 -0.292 0.000 1.235 311 T HN 0.866 nan 8.240 nan 0.000 0.491 312 V N 1.100 120.930 119.914 -0.140 0.000 3.253 312 V HA 0.734 4.854 4.120 0.000 0.000 0.300 312 V C -1.540 174.450 176.094 -0.172 0.000 1.398 312 V CA -1.271 60.953 62.300 -0.127 0.000 1.067 312 V CB 2.112 33.864 31.823 -0.120 0.000 1.102 312 V HN 0.811 nan 8.190 nan 0.000 0.455 313 N N 1.206 119.802 118.700 -0.172 0.000 2.419 313 N HA 0.663 5.403 4.740 0.000 0.000 0.277 313 N C 0.223 175.611 175.510 -0.204 0.000 1.006 313 N CA 0.464 53.413 53.050 -0.169 0.000 0.923 313 N CB 2.016 40.390 38.487 -0.189 0.000 1.140 313 N HN 1.213 nan 8.380 nan 0.000 0.488 314 G N 0.361 109.135 108.800 -0.045 0.000 2.535 314 G HA2 0.264 4.224 3.960 0.000 0.000 0.282 314 G HA3 0.264 4.224 3.960 0.000 0.000 0.282 314 G C 0.577 175.410 174.900 -0.112 0.000 1.350 314 G CA -0.357 44.774 45.100 0.050 0.000 1.039 314 G HN 0.459 nan 8.290 nan 0.000 0.509 315 F N 0.581 120.566 119.950 0.058 0.000 2.234 315 F HA 0.310 4.837 4.527 0.000 0.000 0.299 315 F C 1.644 177.373 175.800 -0.118 0.000 1.087 315 F CA 1.531 59.392 58.000 -0.231 0.000 1.340 315 F CB 0.055 38.827 39.000 -0.380 0.000 1.031 315 F HN 0.511 nan 8.300 nan 0.000 0.500 316 A N -0.945 121.969 122.820 0.156 0.000 2.588 316 A HA 0.497 4.817 4.320 0.000 0.000 0.290 316 A C -0.687 176.776 177.584 -0.203 0.000 1.136 316 A CA -1.044 51.012 52.037 0.032 0.000 0.681 316 A CB 0.794 19.860 19.000 0.110 0.000 1.282 316 A HN -0.056 nan 8.150 nan 0.000 0.421 317 K N 0.416 120.686 120.400 -0.216 0.000 2.380 317 K HA 0.355 4.675 4.320 0.000 0.000 0.267 317 K C 0.809 177.030 176.600 -0.632 0.000 0.990 317 K CA 0.543 56.615 56.287 -0.358 0.000 0.946 317 K CB 0.425 32.799 32.500 -0.209 0.000 0.937 317 K HN 0.865 nan 8.250 nan 0.000 0.491 318 G N 0.975 109.268 108.800 -0.844 0.000 2.614 318 G HA2 -0.074 3.886 3.960 0.000 0.000 0.239 318 G HA3 -0.074 3.886 3.960 0.000 0.000 0.239 318 G C -0.551 174.179 174.900 -0.283 0.000 1.240 318 G CA -0.126 44.492 45.100 -0.802 0.000 0.842 318 G HN 0.690 nan 8.290 nan 0.000 0.584 319 H N 0.371 119.338 119.070 -0.172 0.000 2.652 319 H HA 0.224 4.780 4.556 0.000 0.000 0.349 319 H C 0.318 175.671 175.328 0.041 0.000 1.099 319 H CA -0.217 55.816 56.048 -0.026 0.000 1.417 319 H CB 0.899 30.706 29.762 0.075 0.000 1.457 319 H HN 0.210 nan 8.280 nan 0.000 0.568 320 Q N 4.042 123.515 119.800 -0.545 0.000 2.534 320 Q HA 0.114 4.454 4.340 0.000 0.000 0.223 320 Q C 0.103 175.916 176.000 -0.310 0.000 1.239 320 Q CA -0.155 55.459 55.803 -0.315 0.000 0.936 320 Q CB -0.167 28.451 28.738 -0.200 0.000 1.457 320 Q HN 0.784 nan 8.270 nan 0.000 0.547 321 S N 0.318 116.085 115.700 0.111 0.000 2.617 321 S HA 0.129 4.599 4.470 0.000 0.000 0.255 321 S C 1.094 175.830 174.600 0.226 0.000 1.318 321 S CA -0.653 57.680 58.200 0.221 0.000 0.978 321 S CB 0.328 63.746 63.200 0.363 0.000 0.961 321 S HN 0.515 nan 8.310 nan 0.000 0.582 322 F N 2.643 122.626 119.950 0.055 0.000 2.085 322 F HA -0.227 4.300 4.527 0.000 0.000 0.299 322 F C 2.851 178.512 175.800 -0.230 0.000 1.096 322 F CA 2.471 60.417 58.000 -0.089 0.000 1.227 322 F CB -0.794 38.114 39.000 -0.153 0.000 0.983 322 F HN 0.767 nan 8.300 nan 0.000 0.482 323 Q N -0.733 118.827 119.800 -0.400 0.000 2.368 323 Q HA -0.224 4.116 4.340 0.000 0.000 0.210 323 Q C 1.352 176.983 176.000 -0.615 0.000 0.982 323 Q CA 1.545 56.973 55.803 -0.625 0.000 0.884 323 Q CB -1.289 27.078 28.738 -0.617 0.000 0.933 323 Q HN 0.484 nan 8.270 nan 0.000 0.460 324 F N 1.555 121.434 119.950 -0.119 0.000 2.660 324 F HA 0.302 4.829 4.527 0.000 0.000 0.302 324 F C 0.864 176.591 175.800 -0.122 0.000 1.103 324 F CA -0.156 57.789 58.000 -0.093 0.000 1.340 324 F CB -0.379 38.581 39.000 -0.065 0.000 1.048 324 F HN 0.135 nan 8.300 nan 0.000 0.551 325 Q N 0.000 119.730 119.800 -0.117 0.000 2.315 325 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 325 Q CA 0.000 55.729 55.803 -0.123 0.000 1.022 325 Q CB 0.000 28.692 28.738 -0.076 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481