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 1h5t_1_A DATA FIRST_RESID 2 DATA SEQUENCE KMRKGIILAG GSGTRLYPVT MAVSKQLLPI YDKPMIYYPL STLMLAGIRD DATA SEQUENCE ILIISTPQDT PRFQQLLGDG SQWGLNLQYK VQPSPDGLAQ AFIIGEEFIG DATA SEQUENCE GDDCALVLGD NIFYGHDLPK LMEAAVNKES GATVFAYHVN DPERYGVVEF DATA SEQUENCE DKNGTAISLE EKPLEPKSNY AVTGLYFYDN DVVQMAKNLK PSARGELEIT DATA SEQUENCE DINRIYLEQG RLSVAMMGRG YAWLDTGTHQ SLIEASNFIA TIEERQGLKV DATA SEQUENCE SCPEEIAFRK GFIDVEQVRK LAVPLIKNNY GQYLYKMTKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.579 176.600 -0.035 0.000 0.988 2 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 M N 2.864 122.438 119.600 -0.044 0.000 2.238 3 M HA 0.243 4.723 4.480 -0.000 0.000 0.347 3 M C 0.103 176.382 176.300 -0.037 0.000 1.173 3 M CA -0.000 55.269 55.300 -0.052 0.000 1.147 3 M CB 0.641 33.206 32.600 -0.057 0.000 1.547 3 M HN 0.093 nan 8.290 nan 0.000 0.455 4 R N 2.191 122.681 120.500 -0.018 0.000 2.637 4 R HA 0.389 4.729 4.340 -0.000 0.000 0.269 4 R C -0.546 175.775 176.300 0.036 0.000 1.089 4 R CA -0.308 55.800 56.100 0.014 0.000 1.177 4 R CB 0.613 30.942 30.300 0.049 0.000 1.091 4 R HN 0.553 nan 8.270 nan 0.000 0.540 5 K N -0.128 120.307 120.400 0.058 0.000 2.318 5 K HA 0.565 4.884 4.320 -0.000 0.000 0.249 5 K C -0.535 176.186 176.600 0.202 0.000 0.942 5 K CA -0.648 55.706 56.287 0.112 0.000 0.808 5 K CB 2.429 34.876 32.500 -0.089 0.000 1.189 5 K HN 0.787 nan 8.250 nan 0.000 0.428 6 G N 1.525 110.500 108.800 0.291 0.000 2.684 6 G HA2 0.650 4.610 3.960 -0.000 0.000 0.290 6 G HA3 0.650 4.610 3.960 -0.000 0.000 0.290 6 G C -1.495 173.495 174.900 0.150 0.000 1.425 6 G CA -0.635 44.580 45.100 0.192 0.000 0.822 6 G HN 0.444 nan 8.290 nan 0.000 0.482 7 I N 0.384 120.983 120.570 0.048 0.000 2.545 7 I HA 0.433 4.603 4.170 -0.000 0.000 0.292 7 I C -0.646 175.418 176.117 -0.088 0.000 1.040 7 I CA -0.775 60.471 61.300 -0.090 0.000 1.068 7 I CB 2.421 40.346 38.000 -0.126 0.000 1.251 7 I HN 0.204 nan 8.210 nan 0.000 0.424 8 I N 6.341 126.829 120.570 -0.137 0.000 2.339 8 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 8 I C -0.735 175.304 176.117 -0.131 0.000 0.994 8 I CA -0.728 60.513 61.300 -0.099 0.000 1.191 8 I CB 1.685 39.623 38.000 -0.103 0.000 1.343 8 I HN 0.284 nan 8.210 nan 0.000 0.458 9 L N 7.543 128.722 121.223 -0.072 0.000 2.255 9 L HA 0.598 4.938 4.340 -0.000 0.000 0.289 9 L C 0.271 177.110 176.870 -0.053 0.000 1.046 9 L CA 0.153 54.949 54.840 -0.074 0.000 0.816 9 L CB 0.929 42.966 42.059 -0.036 0.000 1.197 9 L HN 0.694 nan 8.230 nan 0.000 0.427 10 A N 4.081 126.841 122.820 -0.100 0.000 2.992 10 A HA 0.735 5.055 4.320 -0.000 0.000 0.263 10 A C 0.306 177.895 177.584 0.009 0.000 0.928 10 A CA 0.148 52.130 52.037 -0.092 0.000 1.061 10 A CB -0.271 18.505 19.000 -0.373 0.000 1.173 10 A HN 0.795 nan 8.150 nan 0.000 0.482 11 G N -0.492 108.330 108.800 0.037 0.000 3.247 11 G HA2 0.777 4.737 3.960 -0.000 0.000 0.163 11 G HA3 0.777 4.737 3.960 -0.000 0.000 0.163 11 G C 0.534 175.481 174.900 0.078 0.000 1.206 11 G CA -0.338 44.806 45.100 0.074 0.000 0.918 11 G HN 1.866 nan 8.290 nan 0.000 0.625 12 G N -1.679 107.158 108.800 0.061 0.000 2.663 12 G HA2 0.256 4.216 3.960 -0.000 0.000 0.686 12 G HA3 0.256 4.216 3.960 -0.000 0.000 0.686 12 G C 0.970 175.903 174.900 0.056 0.000 1.246 12 G CA 0.520 45.652 45.100 0.055 0.000 0.795 12 G HN 1.821 nan 8.290 nan 0.000 0.627 13 S N 0.247 115.974 115.700 0.045 0.000 2.426 13 S HA 0.271 4.740 4.470 -0.000 0.000 0.220 13 S C 2.642 177.274 174.600 0.053 0.000 1.040 13 S CA 2.806 61.033 58.200 0.044 0.000 1.094 13 S CB -0.620 62.600 63.200 0.033 0.000 1.072 13 S HN 3.012 nan 8.310 nan 0.000 0.415 14 G N -0.825 108.004 108.800 0.047 0.000 2.201 14 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.212 14 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.212 14 G C 0.897 175.833 174.900 0.059 0.000 0.994 14 G CA 0.738 45.867 45.100 0.049 0.000 0.644 14 G HN 0.650 nan 8.290 nan 0.000 0.508 15 T N 0.323 114.913 114.554 0.061 0.000 2.714 15 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 15 T C 2.168 176.918 174.700 0.082 0.000 1.036 15 T CA 2.102 64.246 62.100 0.074 0.000 1.148 15 T CB -0.151 68.736 68.868 0.032 0.000 0.856 15 T HN 0.592 nan 8.240 nan 0.000 0.462 16 R N 0.571 121.091 120.500 0.032 0.000 2.193 16 R HA 0.088 4.428 4.340 -0.000 0.000 0.229 16 R C 1.685 177.972 176.300 -0.021 0.000 1.110 16 R CA 1.037 57.137 56.100 0.000 0.000 0.988 16 R CB -0.298 29.976 30.300 -0.044 0.000 0.871 16 R HN 0.392 nan 8.270 nan 0.000 0.458 17 L N 0.147 121.363 121.223 -0.011 0.000 2.667 17 L HA 0.174 4.514 4.340 -0.000 0.000 0.232 17 L C 0.036 177.042 176.870 0.227 0.000 1.138 17 L CA -0.728 54.080 54.840 -0.055 0.000 0.921 17 L CB -0.144 41.863 42.059 -0.087 0.000 1.180 17 L HN 0.156 nan 8.230 nan 0.000 0.487 18 Y N 3.865 124.223 120.300 0.096 0.000 2.903 18 Y HA -0.053 4.497 4.550 -0.000 0.000 0.338 18 Y C -1.239 174.733 175.900 0.120 0.000 1.265 18 Y CA -0.984 57.170 58.100 0.090 0.000 1.532 18 Y CB 0.598 39.089 38.460 0.052 0.000 1.293 18 Y HN -0.015 nan 8.280 nan 0.000 0.609 19 P HA 0.002 nan 4.420 nan 0.000 0.255 19 P C 1.003 178.058 177.300 -0.408 0.000 1.248 19 P CA 0.441 62.854 63.100 -1.145 0.000 0.807 19 P CB 0.307 31.407 31.700 -1.001 0.000 1.150 20 V N 1.125 120.947 119.914 -0.153 0.000 2.626 20 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 20 V C 2.152 178.227 176.094 -0.032 0.000 1.067 20 V CA 2.541 64.808 62.300 -0.055 0.000 1.081 20 V CB -1.518 30.344 31.823 0.065 0.000 0.686 20 V HN 0.344 nan 8.190 nan 0.000 0.468 21 T N -3.438 111.111 114.554 -0.009 0.000 3.122 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 21 T C 1.386 176.096 174.700 0.016 0.000 1.067 21 T CA 0.257 62.366 62.100 0.015 0.000 0.966 21 T CB 0.073 68.970 68.868 0.049 0.000 1.002 21 T HN 0.273 nan 8.240 nan 0.000 0.542 22 M N 2.382 121.966 119.600 -0.025 0.000 2.099 22 M HA 0.278 4.758 4.480 -0.000 0.000 0.262 22 M C 1.927 178.228 176.300 0.001 0.000 1.067 22 M CA 1.670 56.979 55.300 0.014 0.000 1.124 22 M CB -0.316 32.258 32.600 -0.042 0.000 1.353 22 M HN 0.319 nan 8.290 nan 0.000 0.410 23 A N -0.812 121.991 122.820 -0.029 0.000 2.535 23 A HA 0.581 4.901 4.320 -0.000 0.000 0.273 23 A C -0.350 177.210 177.584 -0.040 0.000 1.267 23 A CA -0.425 51.594 52.037 -0.030 0.000 0.940 23 A CB 0.217 19.196 19.000 -0.036 0.000 1.101 23 A HN 0.210 nan 8.150 nan 0.000 0.521 24 V N 0.384 120.276 119.914 -0.037 0.000 2.808 24 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 24 V C -0.121 175.951 176.094 -0.038 0.000 1.099 24 V CA -0.809 61.462 62.300 -0.049 0.000 0.920 24 V CB 1.986 33.784 31.823 -0.042 0.000 1.014 24 V HN 0.271 nan 8.190 nan 0.000 0.425 25 S N 2.827 118.484 115.700 -0.071 0.000 2.549 25 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 25 S C 1.162 175.774 174.600 0.019 0.000 1.321 25 S CA -0.390 57.788 58.200 -0.037 0.000 1.054 25 S CB 1.075 64.180 63.200 -0.160 0.000 0.899 25 S HN 0.864 nan 8.310 nan 0.000 0.497 26 K N 2.161 122.601 120.400 0.067 0.000 2.044 26 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 26 K C 1.237 177.905 176.600 0.113 0.000 1.049 26 K CA 1.689 58.022 56.287 0.076 0.000 0.927 26 K CB -0.138 32.408 32.500 0.077 0.000 0.713 26 K HN 0.543 nan 8.250 nan 0.000 0.443 27 Q N 0.260 120.186 119.800 0.209 0.000 2.482 27 Q HA 0.060 4.400 4.340 -0.000 0.000 0.209 27 Q C 1.286 177.456 176.000 0.283 0.000 0.961 27 Q CA 0.485 56.461 55.803 0.290 0.000 0.945 27 Q CB 0.261 29.245 28.738 0.410 0.000 1.012 27 Q HN 0.360 nan 8.270 nan 0.000 0.515 28 L N -0.525 120.771 121.223 0.122 0.000 2.616 28 L HA 0.210 4.550 4.340 -0.000 0.000 0.229 28 L C 0.157 177.034 176.870 0.011 0.000 1.110 28 L CA -0.228 54.633 54.840 0.035 0.000 0.884 28 L CB 0.106 42.099 42.059 -0.110 0.000 1.115 28 L HN 0.195 nan 8.230 nan 0.000 0.481 29 L N 1.986 123.226 121.223 0.029 0.000 2.483 29 L HA 0.112 4.452 4.340 -0.000 0.000 0.275 29 L C -1.885 174.999 176.870 0.023 0.000 1.220 29 L CA -1.430 53.420 54.840 0.015 0.000 0.833 29 L CB -0.073 42.001 42.059 0.025 0.000 1.102 29 L HN -0.150 nan 8.230 nan 0.000 0.490 30 P HA 0.168 nan 4.420 nan 0.000 0.279 30 P C -0.931 176.402 177.300 0.055 0.000 1.239 30 P CA -0.246 62.864 63.100 0.017 0.000 0.789 30 P CB 1.338 33.031 31.700 -0.011 0.000 0.933 31 I N 5.541 126.179 120.570 0.113 0.000 2.428 31 I HA 0.127 4.297 4.170 -0.000 0.000 0.279 31 I C 0.878 177.139 176.117 0.241 0.000 1.040 31 I CA -0.366 60.981 61.300 0.079 0.000 1.171 31 I CB -0.692 37.204 38.000 -0.173 0.000 1.312 31 I HN 0.552 nan 8.210 nan 0.000 0.470 32 Y N 5.632 125.957 120.300 0.042 0.000 2.819 32 Y HA -0.440 4.110 4.550 -0.000 0.000 0.471 32 Y C 0.820 176.753 175.900 0.056 0.000 1.148 32 Y CA 2.205 60.336 58.100 0.052 0.000 2.713 32 Y CB -0.866 37.636 38.460 0.069 0.000 1.168 32 Y HN 0.657 nan 8.280 nan 0.000 0.618 33 D N 1.953 122.211 120.400 -0.237 0.000 2.462 33 D HA 0.238 4.878 4.640 -0.000 0.000 0.221 33 D C -0.244 175.959 176.300 -0.161 0.000 1.173 33 D CA 0.502 54.286 54.000 -0.361 0.000 0.831 33 D CB -0.100 40.421 40.800 -0.465 0.000 1.001 33 D HN 0.682 nan 8.370 nan 0.000 0.499 34 K N -1.438 118.919 120.400 -0.073 0.000 2.568 34 K HA 0.540 4.860 4.320 -0.000 0.000 0.273 34 K C -3.504 172.984 176.600 -0.186 0.000 0.951 34 K CA -1.881 54.253 56.287 -0.255 0.000 0.854 34 K CB 1.416 33.779 32.500 -0.228 0.000 1.424 34 K HN -0.344 nan 8.250 nan 0.000 0.427 35 P HA -0.007 nan 4.420 nan 0.000 0.269 35 P C 0.551 177.904 177.300 0.088 0.000 1.215 35 P CA -0.356 62.643 63.100 -0.168 0.000 0.780 35 P CB 0.486 32.045 31.700 -0.235 0.000 0.898 36 M N 2.704 122.424 119.600 0.200 0.000 2.149 36 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 36 M C 1.671 178.228 176.300 0.428 0.000 1.064 36 M CA 1.883 57.374 55.300 0.318 0.000 1.102 36 M CB -0.441 32.268 32.600 0.182 0.000 1.369 36 M HN 0.297 nan 8.290 nan 0.000 0.408 37 I N -0.190 120.608 120.570 0.380 0.000 2.614 37 I HA -0.287 3.882 4.170 -0.000 0.000 0.258 37 I C 1.380 177.772 176.117 0.458 0.000 1.189 37 I CA 0.977 62.511 61.300 0.390 0.000 1.462 37 I CB -0.156 38.096 38.000 0.419 0.000 1.092 37 I HN 0.280 nan 8.210 nan 0.000 0.442 38 Y N 0.087 120.514 120.300 0.212 0.000 2.315 38 Y HA -0.261 4.288 4.550 -0.000 0.000 0.288 38 Y C 2.106 177.994 175.900 -0.020 0.000 1.154 38 Y CA 1.191 59.333 58.100 0.069 0.000 1.229 38 Y CB -1.215 37.189 38.460 -0.093 0.000 0.980 38 Y HN 0.275 nan 8.280 nan 0.000 0.540 39 Y N -0.130 120.350 120.300 0.300 0.000 2.133 39 Y HA -0.122 4.428 4.550 -0.000 0.000 0.287 39 Y C -0.054 175.974 175.900 0.213 0.000 1.134 39 Y CA 1.328 59.566 58.100 0.230 0.000 1.133 39 Y CB -2.021 36.554 38.460 0.192 0.000 0.987 39 Y HN 0.069 nan 8.280 nan 0.000 0.502 40 P HA -0.130 nan 4.420 nan 0.000 0.219 40 P C 1.830 179.234 177.300 0.174 0.000 1.150 40 P CA 1.080 64.334 63.100 0.255 0.000 0.814 40 P CB 0.009 31.840 31.700 0.219 0.000 0.787 41 L N 0.524 121.850 121.223 0.172 0.000 2.012 41 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 41 L C 2.404 179.338 176.870 0.108 0.000 1.073 41 L CA 2.111 57.033 54.840 0.136 0.000 0.748 41 L CB -1.479 40.678 42.059 0.163 0.000 0.891 41 L HN -0.137 nan 8.230 nan 0.000 0.431 42 S N -1.233 114.516 115.700 0.081 0.000 2.383 42 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 42 S C 1.797 176.450 174.600 0.089 0.000 1.030 42 S CA 1.663 59.892 58.200 0.049 0.000 1.002 42 S CB -0.545 62.666 63.200 0.019 0.000 0.829 42 S HN 0.622 nan 8.310 nan 0.000 0.467 43 T N 2.827 117.454 114.554 0.123 0.000 2.708 43 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 43 T C 1.737 176.477 174.700 0.068 0.000 1.037 43 T CA 1.003 63.156 62.100 0.089 0.000 1.146 43 T CB -0.403 68.526 68.868 0.102 0.000 0.865 43 T HN 0.265 nan 8.240 nan 0.000 0.435 44 L N 0.198 121.469 121.223 0.079 0.000 2.017 44 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 44 L C 2.706 179.662 176.870 0.144 0.000 1.073 44 L CA 1.360 56.257 54.840 0.095 0.000 0.745 44 L CB -0.581 41.524 42.059 0.076 0.000 0.894 44 L HN 0.324 nan 8.230 nan 0.000 0.432 45 M N -0.453 119.243 119.600 0.161 0.000 2.108 45 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 45 M C 2.261 178.687 176.300 0.210 0.000 1.066 45 M CA 1.808 57.261 55.300 0.255 0.000 1.107 45 M CB -0.484 32.267 32.600 0.251 0.000 1.356 45 M HN 0.215 nan 8.290 nan 0.000 0.406 46 L N -0.287 121.003 121.223 0.111 0.000 2.265 46 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 46 L C 2.551 179.466 176.870 0.074 0.000 1.117 46 L CA 0.743 55.621 54.840 0.063 0.000 0.782 46 L CB -0.617 41.462 42.059 0.034 0.000 0.914 46 L HN 0.305 nan 8.230 nan 0.000 0.441 47 A N -0.700 122.189 122.820 0.115 0.000 2.208 47 A HA 0.277 4.597 4.320 -0.000 0.000 0.209 47 A C 1.704 179.366 177.584 0.131 0.000 1.161 47 A CA 0.742 52.852 52.037 0.121 0.000 0.782 47 A CB -0.298 18.861 19.000 0.265 0.000 0.816 47 A HN 0.489 nan 8.150 nan 0.000 0.477 48 G N -0.986 107.923 108.800 0.182 0.000 2.132 48 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.228 48 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.228 48 G C -0.022 174.959 174.900 0.134 0.000 1.000 48 G CA 0.187 45.411 45.100 0.207 0.000 0.693 48 G HN 0.440 nan 8.290 nan 0.000 0.515 49 I N -0.255 120.400 120.570 0.142 0.000 2.336 49 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 49 I C 1.357 177.494 176.117 0.033 0.000 0.991 49 I CA -0.736 60.617 61.300 0.087 0.000 1.227 49 I CB 1.491 39.568 38.000 0.127 0.000 1.366 49 I HN 0.079 nan 8.210 nan 0.000 0.466 50 R N 1.878 122.347 120.500 -0.051 0.000 2.469 50 R HA 0.117 4.456 4.340 -0.000 0.000 0.250 50 R C -0.418 175.869 176.300 -0.022 0.000 0.909 50 R CA -0.180 55.848 56.100 -0.120 0.000 1.050 50 R CB 0.480 30.568 30.300 -0.353 0.000 1.256 50 R HN 0.475 nan 8.270 nan 0.000 0.550 51 D N 1.155 121.579 120.400 0.041 0.000 2.454 51 D HA 0.330 4.970 4.640 -0.000 0.000 0.225 51 D C -0.956 175.495 176.300 0.251 0.000 1.081 51 D CA -0.186 53.889 54.000 0.124 0.000 0.864 51 D CB 0.524 41.382 40.800 0.098 0.000 1.040 51 D HN -0.001 nan 8.370 nan 0.000 0.517 52 I N 3.238 123.882 120.570 0.123 0.000 2.545 52 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 52 I C -0.880 175.025 176.117 -0.354 0.000 1.040 52 I CA -1.258 60.033 61.300 -0.015 0.000 1.068 52 I CB 2.252 40.231 38.000 -0.035 0.000 1.251 52 I HN 0.224 nan 8.210 nan 0.000 0.424 53 L N 7.906 128.728 121.223 -0.670 0.000 2.272 53 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 53 L C -0.863 175.678 176.870 -0.549 0.000 1.032 53 L CA 0.036 54.334 54.840 -0.902 0.000 0.810 53 L CB 0.877 42.047 42.059 -1.481 0.000 1.205 53 L HN 0.382 nan 8.230 nan 0.000 0.422 54 I N 6.452 126.690 120.570 -0.553 0.000 2.336 54 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 54 I C -0.405 175.553 176.117 -0.264 0.000 0.991 54 I CA -0.341 60.720 61.300 -0.398 0.000 1.227 54 I CB 1.290 39.036 38.000 -0.423 0.000 1.366 54 I HN 0.527 nan 8.210 nan 0.000 0.466 55 I N 5.439 125.879 120.570 -0.217 0.000 2.404 55 I HA 0.421 4.591 4.170 -0.000 0.000 0.293 55 I C 0.094 176.155 176.117 -0.094 0.000 0.992 55 I CA 0.051 61.274 61.300 -0.128 0.000 1.149 55 I CB 1.929 39.848 38.000 -0.135 0.000 1.315 55 I HN 0.551 nan 8.210 nan 0.000 0.446 56 S N 2.767 118.466 115.700 -0.002 0.000 2.880 56 S HA 0.552 5.022 4.470 -0.000 0.000 0.308 56 S C -0.359 174.296 174.600 0.091 0.000 1.195 56 S CA -0.393 57.847 58.200 0.066 0.000 0.866 56 S CB 1.537 64.863 63.200 0.210 0.000 1.254 56 S HN 0.717 nan 8.310 nan 0.000 0.571 57 T N 0.498 115.127 114.554 0.125 0.000 2.788 57 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 57 T C -2.136 172.613 174.700 0.081 0.000 1.007 57 T CA -1.024 61.129 62.100 0.088 0.000 1.005 57 T CB 0.223 69.141 68.868 0.084 0.000 1.012 57 T HN 0.310 nan 8.240 nan 0.000 0.530 58 P HA -0.064 nan 4.420 nan 0.000 0.216 58 P C 1.771 179.094 177.300 0.039 0.000 1.153 58 P CA 1.203 64.328 63.100 0.042 0.000 0.848 58 P CB 0.022 31.740 31.700 0.029 0.000 0.787 59 Q N -0.853 118.969 119.800 0.037 0.000 2.123 59 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 59 Q C 1.352 177.363 176.000 0.018 0.000 0.966 59 Q CA 1.100 56.916 55.803 0.022 0.000 0.845 59 Q CB -0.328 28.421 28.738 0.018 0.000 0.907 59 Q HN 0.373 nan 8.270 nan 0.000 0.439 60 D N -0.461 119.974 120.400 0.059 0.000 2.327 60 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 60 D C 1.624 178.022 176.300 0.162 0.000 0.989 60 D CA 0.630 54.662 54.000 0.053 0.000 0.873 60 D CB 0.155 41.032 40.800 0.129 0.000 0.955 60 D HN 0.112 nan 8.370 nan 0.000 0.515 61 T N 2.036 116.725 114.554 0.225 0.000 2.665 61 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 61 T C -0.914 173.864 174.700 0.130 0.000 1.035 61 T CA 1.240 63.512 62.100 0.287 0.000 1.151 61 T CB -1.054 67.923 68.868 0.182 0.000 0.862 61 T HN 0.196 nan 8.240 nan 0.000 0.438 62 P HA 0.034 nan 4.420 nan 0.000 0.221 62 P C 1.349 178.581 177.300 -0.112 0.000 1.150 62 P CA 0.886 63.933 63.100 -0.088 0.000 0.800 62 P CB -0.067 31.594 31.700 -0.065 0.000 0.787 63 R N -1.407 119.021 120.500 -0.121 0.000 2.092 63 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 63 R C 2.102 178.275 176.300 -0.210 0.000 1.119 63 R CA 1.184 57.162 56.100 -0.204 0.000 0.970 63 R CB -0.848 29.268 30.300 -0.307 0.000 0.864 63 R HN 0.220 nan 8.270 nan 0.000 0.440 64 F N 1.180 121.118 119.950 -0.019 0.000 2.146 64 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 64 F C 2.776 178.539 175.800 -0.062 0.000 1.096 64 F CA 1.310 59.340 58.000 0.050 0.000 1.275 64 F CB -0.456 38.656 39.000 0.187 0.000 1.008 64 F HN 0.047 nan 8.300 nan 0.000 0.480 65 Q N 0.144 119.812 119.800 -0.220 0.000 2.124 65 Q HA -0.235 4.105 4.340 -0.000 0.000 0.202 65 Q C 2.114 177.968 176.000 -0.244 0.000 0.977 65 Q CA 1.534 56.953 55.803 -0.640 0.000 0.850 65 Q CB -0.109 28.051 28.738 -0.963 0.000 0.901 65 Q HN 0.488 nan 8.270 nan 0.000 0.429 66 Q N -0.226 119.480 119.800 -0.158 0.000 2.167 66 Q HA -0.157 4.182 4.340 -0.000 0.000 0.202 66 Q C 2.020 177.986 176.000 -0.056 0.000 0.970 66 Q CA 1.103 56.846 55.803 -0.099 0.000 0.855 66 Q CB 0.024 28.708 28.738 -0.091 0.000 0.911 66 Q HN 0.331 nan 8.270 nan 0.000 0.438 67 L N -0.397 120.813 121.223 -0.021 0.000 2.095 67 L HA -0.051 4.288 4.340 -0.000 0.000 0.204 67 L C 1.579 178.463 176.870 0.023 0.000 1.080 67 L CA 1.624 56.482 54.840 0.029 0.000 0.759 67 L CB 0.095 42.207 42.059 0.088 0.000 0.914 67 L HN 0.134 nan 8.230 nan 0.000 0.439 68 L N -1.458 119.788 121.223 0.039 0.000 2.575 68 L HA 0.417 4.757 4.340 -0.000 0.000 0.228 68 L C 1.483 178.297 176.870 -0.093 0.000 1.075 68 L CA 0.233 55.039 54.840 -0.058 0.000 0.867 68 L CB -0.600 41.510 42.059 0.084 0.000 1.097 68 L HN 0.443 nan 8.230 nan 0.000 0.485 69 G N 2.203 110.994 108.800 -0.015 0.000 2.566 69 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.280 69 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.280 69 G C 0.270 175.232 174.900 0.102 0.000 1.225 69 G CA 0.511 45.604 45.100 -0.010 0.000 0.966 69 G HN 0.502 nan 8.290 nan 0.000 0.560 70 D N 0.610 121.035 120.400 0.041 0.000 2.339 70 D HA 0.385 5.025 4.640 -0.000 0.000 0.217 70 D C 1.843 178.142 176.300 -0.002 0.000 1.050 70 D CA 1.179 55.219 54.000 0.066 0.000 0.856 70 D CB -0.391 40.438 40.800 0.047 0.000 0.922 70 D HN 2.212 nan 8.370 nan 0.000 0.518 71 G N 0.470 109.218 108.800 -0.087 0.000 2.168 71 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.263 71 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.263 71 G C 1.090 175.943 174.900 -0.078 0.000 0.977 71 G CA 0.876 45.879 45.100 -0.162 0.000 0.659 71 G HN 0.697 nan 8.290 nan 0.000 0.533 72 S N 0.236 115.910 115.700 -0.043 0.000 2.603 72 S HA 0.009 4.478 4.470 -0.000 0.000 0.220 72 S C 2.043 176.670 174.600 0.045 0.000 0.967 72 S CA 1.134 59.346 58.200 0.020 0.000 0.920 72 S CB 0.032 63.245 63.200 0.023 0.000 0.773 72 S HN 0.841 nan 8.310 nan 0.000 0.529 73 Q N 0.361 120.144 119.800 -0.029 0.000 2.224 73 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 73 Q C 0.545 176.700 176.000 0.257 0.000 0.970 73 Q CA 0.948 56.767 55.803 0.026 0.000 0.865 73 Q CB -0.509 28.162 28.738 -0.111 0.000 0.922 73 Q HN 0.781 nan 8.270 nan 0.000 0.445 74 W N 0.535 121.885 121.300 0.083 0.000 3.123 74 W HA 0.496 5.156 4.660 -0.000 0.000 0.383 74 W C 0.770 177.392 176.519 0.172 0.000 1.102 74 W CA -0.274 57.140 57.345 0.116 0.000 1.865 74 W CB -0.161 29.355 29.460 0.094 0.000 1.111 74 W HN 0.397 nan 8.180 nan 0.000 0.621 75 G N 1.218 110.204 108.800 0.310 0.000 2.198 75 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 75 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 75 G C 0.003 174.960 174.900 0.096 0.000 1.025 75 G CA 0.299 45.525 45.100 0.210 0.000 0.769 75 G HN 0.212 nan 8.290 nan 0.000 0.507 76 L N -1.269 120.027 121.223 0.121 0.000 2.299 76 L HA 0.696 5.036 4.340 -0.000 0.000 0.268 76 L C 0.254 177.140 176.870 0.027 0.000 1.012 76 L CA -1.273 53.601 54.840 0.056 0.000 0.816 76 L CB 1.732 43.874 42.059 0.138 0.000 1.355 76 L HN 0.106 nan 8.230 nan 0.000 0.457 77 N N 0.813 119.523 118.700 0.017 0.000 2.609 77 N HA 0.416 5.156 4.740 -0.000 0.000 0.268 77 N C -1.623 173.889 175.510 0.003 0.000 1.106 77 N CA -0.248 52.815 53.050 0.021 0.000 0.823 77 N CB 0.591 39.099 38.487 0.035 0.000 1.263 77 N HN 0.404 nan 8.380 nan 0.000 0.533 78 L N 2.609 123.811 121.223 -0.035 0.000 2.309 78 L HA 0.551 4.891 4.340 -0.000 0.000 0.282 78 L C 0.195 176.936 176.870 -0.216 0.000 1.036 78 L CA -0.740 53.999 54.840 -0.168 0.000 0.806 78 L CB 1.463 43.423 42.059 -0.165 0.000 1.220 78 L HN 0.500 nan 8.230 nan 0.000 0.429 79 Q N 2.119 121.652 119.800 -0.446 0.000 2.544 79 Q HA 0.544 4.884 4.340 -0.000 0.000 0.291 79 Q C -1.844 173.703 176.000 -0.754 0.000 1.068 79 Q CA -0.943 54.637 55.803 -0.371 0.000 0.785 79 Q CB 2.562 31.219 28.738 -0.134 0.000 1.481 79 Q HN 0.424 nan 8.270 nan 0.000 0.430 80 Y N -0.671 119.568 120.300 -0.101 0.000 2.512 80 Y HA 0.635 5.185 4.550 -0.000 0.000 0.348 80 Y C -0.236 175.615 175.900 -0.081 0.000 0.990 80 Y CA -0.813 57.232 58.100 -0.092 0.000 1.033 80 Y CB 2.592 41.034 38.460 -0.030 0.000 1.259 80 Y HN 0.379 nan 8.280 nan 0.000 0.461 81 K N 1.377 121.803 120.400 0.043 0.000 2.527 81 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 81 K C -1.654 174.963 176.600 0.028 0.000 0.937 81 K CA -0.903 55.396 56.287 0.021 0.000 0.826 81 K CB 3.200 35.679 32.500 -0.036 0.000 1.359 81 K HN 0.409 nan 8.250 nan 0.000 0.434 82 V N 2.158 122.092 119.914 0.034 0.000 2.607 82 V HA 0.184 4.304 4.120 -0.000 0.000 0.289 82 V C 0.144 176.247 176.094 0.015 0.000 1.053 82 V CA -0.437 61.884 62.300 0.035 0.000 0.996 82 V CB 1.398 33.243 31.823 0.038 0.000 0.995 82 V HN 0.662 nan 8.190 nan 0.000 0.476 83 Q N 5.807 125.616 119.800 0.014 0.000 2.368 83 Q HA 0.304 4.644 4.340 -0.000 0.000 0.256 83 Q C -1.940 174.070 176.000 0.016 0.000 0.980 83 Q CA -1.689 54.117 55.803 0.006 0.000 0.887 83 Q CB 1.899 30.635 28.738 -0.003 0.000 1.221 83 Q HN 0.460 nan 8.270 nan 0.000 0.458 84 P HA -0.162 nan 4.420 nan 0.000 0.216 84 P C -0.537 176.773 177.300 0.018 0.000 1.153 84 P CA 1.173 64.283 63.100 0.017 0.000 0.858 84 P CB 0.307 32.015 31.700 0.013 0.000 0.789 85 S N -4.360 111.349 115.700 0.015 0.000 2.579 85 S HA 0.532 5.002 4.470 -0.000 0.000 0.272 85 S C -3.088 171.521 174.600 0.015 0.000 1.141 85 S CA -1.837 56.373 58.200 0.017 0.000 0.843 85 S CB 1.495 64.704 63.200 0.014 0.000 1.122 85 S HN -0.219 nan 8.310 nan 0.000 0.468 86 P HA 0.361 nan 4.420 nan 0.000 0.244 86 P C -0.645 176.664 177.300 0.016 0.000 1.769 86 P CA -0.024 63.088 63.100 0.019 0.000 1.102 86 P CB -0.209 31.506 31.700 0.025 0.000 1.937 87 D N 1.245 121.652 120.400 0.012 0.000 2.339 87 D HA 0.257 4.897 4.640 -0.000 0.000 0.217 87 D C 1.171 177.479 176.300 0.014 0.000 1.050 87 D CA 0.704 54.711 54.000 0.012 0.000 0.856 87 D CB 0.412 41.218 40.800 0.009 0.000 0.922 87 D HN 0.414 nan 8.370 nan 0.000 0.518 88 G N -0.372 108.436 108.800 0.015 0.000 2.317 88 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.445 88 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.445 88 G C 0.324 175.231 174.900 0.011 0.000 1.486 88 G CA -0.835 44.277 45.100 0.020 0.000 0.991 88 G HN 0.071 nan 8.290 nan 0.000 0.660 89 L N 0.794 122.030 121.223 0.021 0.000 2.079 89 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 89 L C 3.216 180.069 176.870 -0.028 0.000 1.081 89 L CA 2.202 57.042 54.840 0.001 0.000 0.752 89 L CB -0.478 41.596 42.059 0.025 0.000 0.896 89 L HN 0.870 nan 8.230 nan 0.000 0.433 90 A N -0.771 122.064 122.820 0.025 0.000 2.070 90 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 90 A C 2.193 179.817 177.584 0.067 0.000 1.159 90 A CA 1.319 53.419 52.037 0.104 0.000 0.656 90 A CB -0.471 18.578 19.000 0.082 0.000 0.800 90 A HN 0.497 nan 8.150 nan 0.000 0.453 91 Q N -0.551 119.248 119.800 -0.002 0.000 2.364 91 Q HA -0.067 4.273 4.340 -0.000 0.000 0.209 91 Q C 2.000 177.952 176.000 -0.080 0.000 0.977 91 Q CA 0.934 56.727 55.803 -0.016 0.000 0.885 91 Q CB -0.320 28.410 28.738 -0.013 0.000 0.941 91 Q HN 0.670 nan 8.270 nan 0.000 0.464 92 A N -0.096 122.604 122.820 -0.201 0.000 1.940 92 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 92 A C 1.475 178.819 177.584 -0.399 0.000 1.176 92 A CA 1.133 52.958 52.037 -0.353 0.000 0.631 92 A CB -0.692 17.971 19.000 -0.561 0.000 0.814 92 A HN 0.509 nan 8.150 nan 0.000 0.446 93 F N -0.639 119.305 119.950 -0.011 0.000 2.615 93 F HA 0.115 4.642 4.527 -0.000 0.000 0.297 93 F C 1.932 177.735 175.800 0.004 0.000 1.124 93 F CA 0.517 58.514 58.000 -0.004 0.000 1.451 93 F CB -0.152 38.814 39.000 -0.057 0.000 1.103 93 F HN 0.125 nan 8.300 nan 0.000 0.569 94 I N -0.285 120.346 120.570 0.101 0.000 2.339 94 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 94 I C 2.141 178.284 176.117 0.044 0.000 1.096 94 I CA 1.167 62.507 61.300 0.068 0.000 1.408 94 I CB -0.327 37.699 38.000 0.044 0.000 1.092 94 I HN 0.019 nan 8.210 nan 0.000 0.423 95 I N 0.853 121.429 120.570 0.010 0.000 2.493 95 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 95 I C 2.159 178.287 176.117 0.020 0.000 1.160 95 I CA 1.391 62.692 61.300 0.002 0.000 1.445 95 I CB -0.448 37.532 38.000 -0.033 0.000 1.086 95 I HN 0.252 nan 8.210 nan 0.000 0.433 96 G N -0.388 108.431 108.800 0.031 0.000 3.189 96 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.225 96 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.225 96 G C 1.254 176.277 174.900 0.205 0.000 1.159 96 G CA -0.168 45.001 45.100 0.115 0.000 0.763 96 G HN 0.373 nan 8.290 nan 0.000 0.549 97 E N 1.304 121.588 120.200 0.139 0.000 2.049 97 E HA -0.256 4.093 4.350 -0.000 0.000 0.198 97 E C 2.220 178.885 176.600 0.108 0.000 1.007 97 E CA 1.797 58.270 56.400 0.121 0.000 0.809 97 E CB -0.012 29.737 29.700 0.082 0.000 0.749 97 E HN 0.506 nan 8.360 nan 0.000 0.450 98 E N 0.287 120.551 120.200 0.107 0.000 2.077 98 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 98 E C 1.919 178.589 176.600 0.116 0.000 0.989 98 E CA 1.545 57.999 56.400 0.091 0.000 0.800 98 E CB -0.863 28.887 29.700 0.085 0.000 0.746 98 E HN 0.446 nan 8.360 nan 0.000 0.452 99 F N 0.604 120.563 119.950 0.016 0.000 2.216 99 F HA 0.033 4.560 4.527 -0.000 0.000 0.300 99 F C 1.804 177.618 175.800 0.024 0.000 1.085 99 F CA 1.294 59.301 58.000 0.011 0.000 1.326 99 F CB -0.041 38.957 39.000 -0.004 0.000 1.027 99 F HN 0.057 nan 8.300 nan 0.000 0.497 100 I N -0.030 120.511 120.570 -0.048 0.000 2.277 100 I HA 0.015 4.185 4.170 -0.000 0.000 0.243 100 I C 2.104 178.134 176.117 -0.144 0.000 1.094 100 I CA 0.926 62.139 61.300 -0.146 0.000 1.393 100 I CB -1.130 36.926 38.000 0.093 0.000 1.078 100 I HN 0.427 nan 8.210 nan 0.000 0.417 101 G N 0.642 109.405 108.800 -0.061 0.000 2.583 101 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.292 101 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.292 101 G C 0.774 175.654 174.900 -0.034 0.000 1.203 101 G CA 0.049 45.119 45.100 -0.049 0.000 0.987 101 G HN 0.516 nan 8.290 nan 0.000 0.554 102 G N 0.145 108.922 108.800 -0.039 0.000 3.434 102 G HA2 0.459 4.419 3.960 -0.000 0.000 0.258 102 G HA3 0.459 4.419 3.960 -0.000 0.000 0.258 102 G C 0.095 174.982 174.900 -0.022 0.000 1.128 102 G CA 0.945 46.032 45.100 -0.023 0.000 0.792 102 G HN 0.622 nan 8.290 nan 0.000 0.539 103 D N 0.823 121.198 120.400 -0.041 0.000 2.388 103 D HA 0.222 4.861 4.640 -0.000 0.000 0.254 103 D C -0.293 176.012 176.300 0.009 0.000 1.111 103 D CA -0.315 53.666 54.000 -0.031 0.000 0.993 103 D CB 1.108 41.863 40.800 -0.076 0.000 1.118 103 D HN -0.046 nan 8.370 nan 0.000 0.502 104 D N -0.114 120.305 120.400 0.032 0.000 2.382 104 D HA 0.157 4.797 4.640 -0.000 0.000 0.240 104 D C -0.226 176.141 176.300 0.111 0.000 1.146 104 D CA 0.240 54.289 54.000 0.082 0.000 0.897 104 D CB 0.838 41.688 40.800 0.083 0.000 1.197 104 D HN 0.137 nan 8.370 nan 0.000 0.432 105 C N 1.092 120.506 119.300 0.191 0.000 2.782 105 C HA 0.696 5.156 4.460 -0.000 0.000 0.328 105 C C -0.596 174.578 174.990 0.305 0.000 1.145 105 C CA -0.393 58.778 59.018 0.255 0.000 1.358 105 C CB 0.569 28.518 27.740 0.349 0.000 1.841 105 C HN 0.668 nan 8.230 nan 0.000 0.477 106 A N 4.010 126.946 122.820 0.193 0.000 2.295 106 A HA 0.861 5.181 4.320 -0.000 0.000 0.318 106 A C -1.135 176.504 177.584 0.093 0.000 1.134 106 A CA -0.461 51.554 52.037 -0.037 0.000 0.827 106 A CB 1.073 19.875 19.000 -0.330 0.000 1.136 106 A HN 1.303 nan 8.150 nan 0.000 0.493 107 L N 1.906 123.182 121.223 0.089 0.000 2.410 107 L HA 0.774 5.114 4.340 -0.000 0.000 0.270 107 L C -1.171 175.768 176.870 0.115 0.000 0.983 107 L CA -0.529 54.420 54.840 0.183 0.000 0.822 107 L CB 1.930 44.232 42.059 0.405 0.000 1.285 107 L HN 0.674 nan 8.230 nan 0.000 0.409 108 V N 5.853 125.806 119.914 0.065 0.000 2.709 108 V HA 0.548 4.667 4.120 -0.000 0.000 0.308 108 V C -0.543 175.629 176.094 0.129 0.000 1.062 108 V CA -0.714 61.632 62.300 0.076 0.000 0.901 108 V CB 2.161 33.998 31.823 0.024 0.000 1.003 108 V HN 0.782 nan 8.190 nan 0.000 0.425 109 L N 5.267 126.604 121.223 0.190 0.000 2.439 109 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 109 L C 1.793 178.747 176.870 0.139 0.000 1.179 109 L CA 0.572 55.513 54.840 0.168 0.000 0.828 109 L CB 0.701 42.886 42.059 0.211 0.000 1.106 109 L HN 0.824 nan 8.230 nan 0.000 0.467 110 G N 0.649 109.504 108.800 0.092 0.000 2.679 110 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.212 110 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.212 110 G C 0.555 175.530 174.900 0.126 0.000 1.137 110 G CA 0.459 45.610 45.100 0.086 0.000 0.787 110 G HN 0.865 nan 8.290 nan 0.000 0.534 111 D N -1.141 119.328 120.400 0.114 0.000 2.538 111 D HA 0.064 4.704 4.640 -0.000 0.000 0.231 111 D C 0.017 176.340 176.300 0.039 0.000 1.229 111 D CA -0.607 53.441 54.000 0.080 0.000 0.828 111 D CB -0.663 40.169 40.800 0.053 0.000 1.035 111 D HN 0.107 nan 8.370 nan 0.000 0.495 112 N N 0.987 119.743 118.700 0.093 0.000 2.419 112 N HA 0.363 5.103 4.740 -0.000 0.000 0.277 112 N C -0.840 174.654 175.510 -0.027 0.000 1.006 112 N CA -0.639 52.426 53.050 0.025 0.000 0.923 112 N CB 2.170 40.771 38.487 0.190 0.000 1.140 112 N HN 0.244 nan 8.380 nan 0.000 0.488 113 I N 2.385 122.815 120.570 -0.234 0.000 2.389 113 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 113 I C -1.559 174.440 176.117 -0.196 0.000 0.999 113 I CA -0.596 60.627 61.300 -0.129 0.000 1.129 113 I CB 0.537 38.423 38.000 -0.189 0.000 1.288 113 I HN 0.321 nan 8.210 nan 0.000 0.444 114 F N 7.277 127.341 119.950 0.189 0.000 2.520 114 F HA 0.571 5.098 4.527 -0.000 0.000 0.322 114 F C -0.813 175.160 175.800 0.289 0.000 1.103 114 F CA -0.625 57.475 58.000 0.167 0.000 0.926 114 F CB 1.896 40.907 39.000 0.017 0.000 1.154 114 F HN 0.473 nan 8.300 nan 0.000 0.453 115 Y N 1.171 121.689 120.300 0.364 0.000 2.519 115 Y HA 0.760 5.310 4.550 -0.000 0.000 0.336 115 Y C -0.707 175.449 175.900 0.428 0.000 1.089 115 Y CA -0.919 57.396 58.100 0.358 0.000 1.025 115 Y CB 2.199 40.878 38.460 0.365 0.000 1.318 115 Y HN 0.832 nan 8.280 nan 0.000 0.452 116 G N 2.658 111.211 108.800 -0.411 0.000 2.340 116 G HA2 0.229 4.189 3.960 -0.000 0.000 0.300 116 G HA3 0.229 4.189 3.960 -0.000 0.000 0.300 116 G C -2.278 172.473 174.900 -0.248 0.000 1.488 116 G CA -1.146 43.703 45.100 -0.418 0.000 0.878 116 G HN 1.031 nan 8.290 nan 0.000 0.618 117 H N 0.650 119.478 119.070 -0.403 0.000 2.886 117 H HA 0.407 4.963 4.556 -0.000 0.000 0.329 117 H C 0.851 176.142 175.328 -0.062 0.000 1.044 117 H CA 1.754 57.673 56.048 -0.214 0.000 1.456 117 H CB 0.643 30.281 29.762 -0.207 0.000 1.464 117 H HN 0.597 nan 8.280 nan 0.000 0.573 118 D N 2.580 122.680 120.400 -0.501 0.000 3.076 118 D HA -0.243 4.397 4.640 -0.000 0.000 0.218 118 D C 1.436 177.717 176.300 -0.033 0.000 1.156 118 D CA 0.970 54.771 54.000 -0.331 0.000 0.921 118 D CB -1.121 39.407 40.800 -0.453 0.000 1.113 118 D HN 0.517 nan 8.370 nan 0.000 0.418 119 L N 0.680 121.948 121.223 0.075 0.000 2.042 119 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 119 L C -0.839 175.974 176.870 -0.096 0.000 1.076 119 L CA 2.263 57.107 54.840 0.006 0.000 0.749 119 L CB -0.990 41.089 42.059 0.032 0.000 0.893 119 L HN 0.008 nan 8.230 nan 0.000 0.432 120 P HA -0.170 nan 4.420 nan 0.000 0.218 120 P C 1.318 178.566 177.300 -0.088 0.000 1.149 120 P CA 1.620 64.679 63.100 -0.069 0.000 0.817 120 P CB -0.079 31.594 31.700 -0.045 0.000 0.785 121 K N -0.974 119.372 120.400 -0.090 0.000 2.062 121 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 121 K C 2.024 178.567 176.600 -0.095 0.000 1.051 121 K CA 0.774 57.008 56.287 -0.088 0.000 0.941 121 K CB -0.880 31.568 32.500 -0.087 0.000 0.719 121 K HN 0.056 nan 8.250 nan 0.000 0.440 122 L N 1.480 122.647 121.223 -0.095 0.000 2.012 122 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 122 L C 2.208 179.003 176.870 -0.125 0.000 1.073 122 L CA 1.745 56.533 54.840 -0.087 0.000 0.748 122 L CB -0.261 41.726 42.059 -0.120 0.000 0.891 122 L HN 0.176 nan 8.230 nan 0.000 0.431 123 M N -1.451 118.027 119.600 -0.205 0.000 2.200 123 M HA -0.172 4.308 4.480 -0.000 0.000 0.265 123 M C 2.168 178.260 176.300 -0.347 0.000 1.066 123 M CA 1.586 56.700 55.300 -0.310 0.000 1.127 123 M CB -0.510 31.974 32.600 -0.193 0.000 1.379 123 M HN 0.335 nan 8.290 nan 0.000 0.420 124 E N 1.111 121.194 120.200 -0.196 0.000 2.118 124 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 124 E C 1.972 178.462 176.600 -0.182 0.000 0.992 124 E CA 1.424 57.731 56.400 -0.155 0.000 0.804 124 E CB 0.038 29.684 29.700 -0.091 0.000 0.741 124 E HN 0.473 nan 8.360 nan 0.000 0.458 125 A N 1.165 123.879 122.820 -0.178 0.000 1.908 125 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 125 A C 2.400 179.839 177.584 -0.243 0.000 1.181 125 A CA 1.985 53.920 52.037 -0.170 0.000 0.627 125 A CB -0.808 18.113 19.000 -0.133 0.000 0.818 125 A HN 0.434 nan 8.150 nan 0.000 0.445 126 A N -0.964 121.623 122.820 -0.389 0.000 1.930 126 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 126 A C 2.165 179.440 177.584 -0.514 0.000 1.175 126 A CA 1.572 53.283 52.037 -0.543 0.000 0.627 126 A CB -0.693 17.706 19.000 -1.002 0.000 0.815 126 A HN 0.375 nan 8.150 nan 0.000 0.443 127 V N 0.670 120.274 119.914 -0.517 0.000 2.667 127 V HA -0.217 3.903 4.120 -0.000 0.000 0.252 127 V C 1.973 177.999 176.094 -0.114 0.000 1.065 127 V CA 2.002 64.168 62.300 -0.223 0.000 1.083 127 V CB -0.966 30.785 31.823 -0.120 0.000 0.692 127 V HN 0.640 nan 8.190 nan 0.000 0.468 128 N N -0.475 118.145 118.700 -0.133 0.000 2.331 128 N HA -0.071 4.669 4.740 -0.000 0.000 0.180 128 N C 0.944 176.409 175.510 -0.075 0.000 1.019 128 N CA 0.050 53.049 53.050 -0.084 0.000 0.881 128 N CB 0.087 38.523 38.487 -0.085 0.000 0.972 128 N HN 0.341 nan 8.380 nan 0.000 0.435 129 K N 1.714 122.054 120.400 -0.100 0.000 2.511 129 K HA -0.095 4.224 4.320 -0.000 0.000 0.280 129 K C 0.566 177.139 176.600 -0.044 0.000 1.008 129 K CA 0.345 56.584 56.287 -0.080 0.000 1.050 129 K CB 0.545 32.980 32.500 -0.109 0.000 0.889 129 K HN 0.111 nan 8.250 nan 0.000 0.484 130 E N 1.273 121.455 120.200 -0.030 0.000 2.140 130 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 130 E C -0.115 176.488 176.600 0.004 0.000 0.973 130 E CA 0.655 57.048 56.400 -0.011 0.000 0.829 130 E CB 0.499 30.193 29.700 -0.010 0.000 0.781 130 E HN 0.431 nan 8.360 nan 0.000 0.466 131 S N -0.951 114.752 115.700 0.005 0.000 2.548 131 S HA 0.648 5.118 4.470 -0.000 0.000 0.286 131 S C 0.099 174.718 174.600 0.032 0.000 1.098 131 S CA -0.177 58.043 58.200 0.033 0.000 0.930 131 S CB 2.397 65.620 63.200 0.039 0.000 1.070 131 S HN 0.429 nan 8.310 nan 0.000 0.480 132 G N 0.990 109.841 108.800 0.085 0.000 2.472 132 G HA2 0.427 4.387 3.960 -0.000 0.000 0.205 132 G HA3 0.427 4.387 3.960 -0.000 0.000 0.205 132 G C -0.666 174.089 174.900 -0.241 0.000 1.270 132 G CA -0.134 44.999 45.100 0.055 0.000 0.974 132 G HN 1.541 nan 8.290 nan 0.000 0.542 133 A N -1.848 120.710 122.820 -0.438 0.000 2.566 133 A HA 0.982 5.301 4.320 -0.000 0.000 0.292 133 A C -0.335 177.027 177.584 -0.370 0.000 1.112 133 A CA 0.572 52.259 52.037 -0.583 0.000 0.707 133 A CB 1.901 20.238 19.000 -1.105 0.000 1.302 133 A HN 1.739 nan 8.150 nan 0.000 0.409 134 T N 0.824 115.163 114.554 -0.360 0.000 2.928 134 T HA 0.610 4.960 4.350 -0.000 0.000 0.296 134 T C -0.354 174.097 174.700 -0.415 0.000 1.000 134 T CA -0.181 61.696 62.100 -0.372 0.000 0.989 134 T CB 1.099 69.736 68.868 -0.384 0.000 1.005 134 T HN 1.628 nan 8.240 nan 0.000 0.442 135 V N 0.182 119.800 119.914 -0.492 0.000 3.158 135 V HA 0.938 5.058 4.120 -0.000 0.000 0.315 135 V C -1.562 174.039 176.094 -0.820 0.000 1.148 135 V CA -1.187 60.854 62.300 -0.432 0.000 1.042 135 V CB 1.720 33.502 31.823 -0.070 0.000 1.101 135 V HN 0.697 nan 8.190 nan 0.000 0.448 136 F N 0.456 120.314 119.950 -0.154 0.000 2.540 136 F HA 0.886 5.412 4.527 -0.000 0.000 0.317 136 F C 0.444 176.192 175.800 -0.086 0.000 1.104 136 F CA -0.293 57.622 58.000 -0.142 0.000 0.913 136 F CB 2.017 40.869 39.000 -0.248 0.000 1.170 136 F HN 0.904 nan 8.300 nan 0.000 0.450 137 A N 2.906 125.827 122.820 0.169 0.000 2.325 137 A HA 0.765 5.084 4.320 -0.000 0.000 0.333 137 A C -2.077 175.765 177.584 0.431 0.000 1.155 137 A CA -0.646 51.553 52.037 0.269 0.000 0.814 137 A CB 0.966 20.175 19.000 0.348 0.000 1.206 137 A HN 0.809 nan 8.150 nan 0.000 0.482 138 Y N 1.658 122.131 120.300 0.289 0.000 2.441 138 Y HA 0.337 4.887 4.550 -0.000 0.000 0.334 138 Y C -0.291 175.751 175.900 0.237 0.000 1.061 138 Y CA -0.652 57.621 58.100 0.289 0.000 1.032 138 Y CB 1.325 39.874 38.460 0.147 0.000 1.266 138 Y HN 0.859 nan 8.280 nan 0.000 0.441 139 H N 5.686 124.524 119.070 -0.386 0.000 2.803 139 H HA 0.496 5.052 4.556 -0.000 0.000 0.330 139 H C -0.898 174.230 175.328 -0.334 0.000 1.057 139 H CA 0.716 56.397 56.048 -0.613 0.000 1.458 139 H CB 0.756 30.105 29.762 -0.689 0.000 1.470 139 H HN 0.622 nan 8.280 nan 0.000 0.560 140 V N 2.581 122.410 119.914 -0.142 0.000 3.040 140 V HA 0.253 4.373 4.120 -0.000 0.000 0.312 140 V C 0.924 177.039 176.094 0.035 0.000 1.115 140 V CA -1.151 61.197 62.300 0.079 0.000 0.998 140 V CB 2.050 33.992 31.823 0.198 0.000 1.042 140 V HN 0.658 nan 8.190 nan 0.000 0.433 141 N N 1.610 120.368 118.700 0.097 0.000 2.244 141 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 141 N C 0.292 175.839 175.510 0.061 0.000 1.016 141 N CA 1.748 54.843 53.050 0.074 0.000 0.866 141 N CB -0.038 38.489 38.487 0.067 0.000 0.980 141 N HN 1.023 nan 8.380 nan 0.000 0.430 142 D N -0.855 119.607 120.400 0.104 0.000 2.502 142 D HA 0.204 4.844 4.640 -0.000 0.000 0.301 142 D C -2.126 174.268 176.300 0.156 0.000 1.202 142 D CA -1.636 52.418 54.000 0.090 0.000 0.878 142 D CB 1.027 41.862 40.800 0.058 0.000 1.062 142 D HN 0.104 nan 8.370 nan 0.000 0.499 143 P HA -0.199 nan 4.420 nan 0.000 0.219 143 P C 1.329 178.731 177.300 0.171 0.000 1.146 143 P CA 1.117 64.343 63.100 0.210 0.000 0.808 143 P CB 0.306 32.061 31.700 0.092 0.000 0.779 144 E N 1.154 121.396 120.200 0.070 0.000 2.331 144 E HA -0.188 4.161 4.350 -0.000 0.000 0.199 144 E C 1.600 178.175 176.600 -0.041 0.000 1.008 144 E CA 0.903 57.317 56.400 0.023 0.000 0.843 144 E CB -0.713 28.989 29.700 0.004 0.000 0.761 144 E HN 0.295 nan 8.360 nan 0.000 0.507 145 R N -0.745 119.658 120.500 -0.161 0.000 2.307 145 R HA 0.133 4.473 4.340 -0.000 0.000 0.199 145 R C 0.109 176.105 176.300 -0.506 0.000 1.000 145 R CA 0.507 56.347 56.100 -0.434 0.000 1.023 145 R CB 0.100 29.896 30.300 -0.841 0.000 0.908 145 R HN 0.205 nan 8.270 nan 0.000 0.473 146 Y N -1.805 118.561 120.300 0.110 0.000 2.698 146 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 146 Y C 0.881 176.864 175.900 0.138 0.000 1.119 146 Y CA -1.512 56.684 58.100 0.160 0.000 1.109 146 Y CB 0.843 39.445 38.460 0.236 0.000 1.308 146 Y HN -0.136 nan 8.280 nan 0.000 0.499 147 G N 0.558 109.577 108.800 0.365 0.000 2.406 147 G HA2 0.448 4.408 3.960 -0.000 0.000 0.251 147 G HA3 0.448 4.408 3.960 -0.000 0.000 0.251 147 G C -1.309 173.723 174.900 0.220 0.000 1.271 147 G CA -0.143 45.101 45.100 0.240 0.000 0.859 147 G HN 0.315 nan 8.290 nan 0.000 0.540 148 V N 2.562 122.564 119.914 0.146 0.000 2.588 148 V HA 0.470 4.590 4.120 -0.000 0.000 0.304 148 V C -0.255 175.861 176.094 0.037 0.000 1.042 148 V CA -0.867 61.503 62.300 0.117 0.000 0.877 148 V CB 1.764 33.651 31.823 0.106 0.000 0.996 148 V HN 0.615 nan 8.190 nan 0.000 0.425 149 V N 4.859 124.770 119.914 -0.005 0.000 2.384 149 V HA 0.550 4.670 4.120 -0.000 0.000 0.287 149 V C -0.094 175.770 176.094 -0.384 0.000 1.020 149 V CA -0.221 61.953 62.300 -0.209 0.000 0.850 149 V CB 1.569 33.220 31.823 -0.287 0.000 0.987 149 V HN 1.040 nan 8.190 nan 0.000 0.436 150 E N 5.863 125.851 120.200 -0.353 0.000 2.249 150 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 150 E C -1.511 174.831 176.600 -0.431 0.000 1.016 150 E CA -0.476 55.761 56.400 -0.271 0.000 0.830 150 E CB 1.029 30.668 29.700 -0.100 0.000 1.081 150 E HN 0.640 nan 8.360 nan 0.000 0.395 151 F N 1.921 121.878 119.950 0.011 0.000 2.507 151 F HA 0.241 4.768 4.527 -0.000 0.000 0.327 151 F C 0.943 176.742 175.800 -0.002 0.000 1.068 151 F CA -0.965 57.024 58.000 -0.018 0.000 0.965 151 F CB 1.280 40.241 39.000 -0.065 0.000 1.192 151 F HN 0.411 nan 8.300 nan 0.000 0.476 152 D N 1.044 121.564 120.400 0.199 0.000 2.362 152 D HA 0.009 4.648 4.640 -0.000 0.000 0.238 152 D C 0.805 177.164 176.300 0.098 0.000 1.212 152 D CA 0.231 54.298 54.000 0.111 0.000 0.902 152 D CB 0.942 41.795 40.800 0.089 0.000 1.180 152 D HN 0.549 nan 8.370 nan 0.000 0.445 153 K N 0.675 121.113 120.400 0.063 0.000 2.362 153 K HA -0.057 4.263 4.320 -0.000 0.000 0.200 153 K C 0.908 177.525 176.600 0.029 0.000 1.046 153 K CA 0.577 56.893 56.287 0.048 0.000 0.952 153 K CB 0.198 32.720 32.500 0.037 0.000 0.753 153 K HN 0.268 nan 8.250 nan 0.000 0.466 154 N N -0.162 118.554 118.700 0.027 0.000 2.270 154 N HA 0.025 4.765 4.740 -0.000 0.000 0.198 154 N C 0.533 176.038 175.510 -0.009 0.000 1.117 154 N CA 0.723 53.778 53.050 0.007 0.000 0.845 154 N CB 1.240 39.732 38.487 0.009 0.000 0.980 154 N HN 0.283 nan 8.380 nan 0.000 0.486 155 G N 0.615 109.418 108.800 0.005 0.000 2.147 155 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 155 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 155 G C 0.019 174.936 174.900 0.029 0.000 1.005 155 G CA 0.406 45.469 45.100 -0.062 0.000 0.713 155 G HN 0.290 nan 8.290 nan 0.000 0.515 156 T N 1.057 115.687 114.554 0.128 0.000 2.856 156 T HA 0.633 4.983 4.350 -0.000 0.000 0.292 156 T C 0.802 175.673 174.700 0.284 0.000 0.980 156 T CA 0.401 62.601 62.100 0.166 0.000 1.091 156 T CB 1.612 70.527 68.868 0.078 0.000 0.936 156 T HN 1.356 nan 8.240 nan 0.000 0.503 157 A N 2.826 125.821 122.820 0.292 0.000 2.524 157 A HA 0.364 4.684 4.320 -0.000 0.000 0.250 157 A C 0.759 178.320 177.584 -0.039 0.000 1.078 157 A CA -0.075 51.962 52.037 0.000 0.000 0.761 157 A CB -0.262 18.705 19.000 -0.056 0.000 1.012 157 A HN 0.823 nan 8.150 nan 0.000 0.500 158 I N 1.174 121.684 120.570 -0.101 0.000 4.471 158 I HA 0.125 4.295 4.170 -0.000 0.000 0.326 158 I C 0.712 176.796 176.117 -0.055 0.000 1.300 158 I CA 1.417 62.691 61.300 -0.044 0.000 1.237 158 I CB 0.497 38.488 38.000 -0.014 0.000 1.195 158 I HN 0.786 nan 8.210 nan 0.000 0.427 159 S N -0.412 115.230 115.700 -0.096 0.000 2.565 159 S HA 0.713 5.183 4.470 -0.000 0.000 0.269 159 S C -1.749 172.803 174.600 -0.081 0.000 1.153 159 S CA -0.715 57.447 58.200 -0.064 0.000 0.835 159 S CB 1.608 64.785 63.200 -0.038 0.000 1.122 159 S HN -0.146 nan 8.310 nan 0.000 0.462 160 L N 1.378 122.579 121.223 -0.036 0.000 2.401 160 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 160 L C -0.512 176.366 176.870 0.013 0.000 0.991 160 L CA -0.242 54.590 54.840 -0.013 0.000 0.818 160 L CB 1.677 43.744 42.059 0.013 0.000 1.321 160 L HN 0.962 nan 8.230 nan 0.000 0.413 161 E N 1.220 121.438 120.200 0.030 0.000 2.308 161 E HA 0.309 4.659 4.350 -0.000 0.000 0.275 161 E C -1.373 175.265 176.600 0.064 0.000 0.890 161 E CA -0.854 55.570 56.400 0.040 0.000 0.754 161 E CB 2.915 32.633 29.700 0.031 0.000 1.207 161 E HN 0.352 nan 8.360 nan 0.000 0.426 162 E N 2.574 122.811 120.200 0.063 0.000 2.194 162 E HA 0.087 4.437 4.350 -0.000 0.000 0.284 162 E C -1.010 175.629 176.600 0.065 0.000 1.035 162 E CA -0.195 56.252 56.400 0.079 0.000 0.836 162 E CB 0.267 30.010 29.700 0.071 0.000 1.070 162 E HN 0.378 nan 8.360 nan 0.000 0.401 163 K N 3.889 124.335 120.400 0.076 0.000 3.490 163 K HA -0.154 4.166 4.320 -0.000 0.000 0.273 163 K C -2.186 174.435 176.600 0.034 0.000 0.916 163 K CA 0.576 56.890 56.287 0.046 0.000 0.718 163 K CB -1.331 31.181 32.500 0.020 0.000 1.477 163 K HN 0.543 nan 8.250 nan 0.000 0.452 164 P HA -0.042 nan 4.420 nan 0.000 0.271 164 P C 0.823 178.137 177.300 0.024 0.000 1.216 164 P CA -0.009 63.110 63.100 0.032 0.000 0.776 164 P CB 0.790 32.513 31.700 0.037 0.000 0.881 165 L N 1.368 122.602 121.223 0.018 0.000 2.141 165 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 165 L C 1.045 177.924 176.870 0.016 0.000 1.094 165 L CA 1.578 56.426 54.840 0.013 0.000 0.763 165 L CB -0.309 41.757 42.059 0.011 0.000 0.908 165 L HN 0.441 nan 8.230 nan 0.000 0.437 166 E N 0.050 120.262 120.200 0.019 0.000 2.683 166 E HA 0.237 4.587 4.350 -0.000 0.000 0.224 166 E C -2.305 174.311 176.600 0.026 0.000 1.046 166 E CA -1.904 54.508 56.400 0.021 0.000 0.811 166 E CB 0.770 30.482 29.700 0.019 0.000 1.296 166 E HN 0.022 nan 8.360 nan 0.000 0.421 167 P HA -0.051 nan 4.420 nan 0.000 0.264 167 P C 0.209 177.532 177.300 0.038 0.000 1.183 167 P CA 0.136 63.259 63.100 0.039 0.000 0.763 167 P CB 0.811 32.536 31.700 0.041 0.000 0.807 168 K N 0.509 120.933 120.400 0.040 0.000 2.365 168 K HA 0.082 4.401 4.320 -0.000 0.000 0.197 168 K C 0.904 177.546 176.600 0.070 0.000 1.042 168 K CA 0.568 56.881 56.287 0.044 0.000 0.987 168 K CB 0.137 32.654 32.500 0.029 0.000 0.779 168 K HN 0.644 nan 8.250 nan 0.000 0.484 169 S N -1.202 114.546 115.700 0.080 0.000 2.672 169 S HA 0.238 4.708 4.470 -0.000 0.000 0.271 169 S C -0.492 174.133 174.600 0.042 0.000 1.171 169 S CA -1.005 57.271 58.200 0.126 0.000 0.817 169 S CB 0.908 64.269 63.200 0.269 0.000 1.150 169 S HN 0.010 nan 8.310 nan 0.000 0.478 170 N N -0.251 118.393 118.700 -0.093 0.000 2.268 170 N HA 0.158 4.898 4.740 -0.000 0.000 0.204 170 N C -1.179 174.072 175.510 -0.432 0.000 1.124 170 N CA 0.232 53.057 53.050 -0.375 0.000 0.838 170 N CB 0.081 38.036 38.487 -0.887 0.000 0.994 170 N HN 0.502 nan 8.380 nan 0.000 0.489 171 Y N 1.227 121.520 120.300 -0.011 0.000 2.425 171 Y HA 0.347 4.897 4.550 -0.000 0.000 0.347 171 Y C 0.591 176.556 175.900 0.109 0.000 0.976 171 Y CA -0.696 57.464 58.100 0.099 0.000 1.190 171 Y CB 0.810 39.430 38.460 0.267 0.000 1.136 171 Y HN -0.047 nan 8.280 nan 0.000 0.517 172 A N 3.166 126.124 122.820 0.230 0.000 2.302 172 A HA 0.636 4.956 4.320 -0.000 0.000 0.285 172 A C -0.662 177.000 177.584 0.130 0.000 1.105 172 A CA -0.665 51.495 52.037 0.205 0.000 0.816 172 A CB 0.539 19.630 19.000 0.152 0.000 1.067 172 A HN 0.514 nan 8.150 nan 0.000 0.489 173 V N 2.774 122.753 119.914 0.108 0.000 2.385 173 V HA 0.321 4.441 4.120 -0.000 0.000 0.269 173 V C 1.122 177.130 176.094 -0.143 0.000 1.043 173 V CA 0.115 62.436 62.300 0.035 0.000 0.906 173 V CB 0.603 32.514 31.823 0.147 0.000 0.995 173 V HN 1.137 nan 8.190 nan 0.000 0.467 174 T N 2.092 116.376 114.554 -0.450 0.000 2.698 174 T HA 0.288 4.638 4.350 -0.000 0.000 0.295 174 T C 1.102 175.539 174.700 -0.439 0.000 1.007 174 T CA 0.109 61.659 62.100 -0.917 0.000 0.980 174 T CB 0.980 69.139 68.868 -1.182 0.000 1.036 174 T HN 0.780 nan 8.240 nan 0.000 0.526 175 G N -0.063 108.623 108.800 -0.190 0.000 3.562 175 G HA2 0.440 4.400 3.960 -0.000 0.000 0.279 175 G HA3 0.440 4.400 3.960 -0.000 0.000 0.279 175 G C -0.505 174.250 174.900 -0.242 0.000 1.314 175 G CA -0.301 44.767 45.100 -0.054 0.000 1.189 175 G HN 0.613 nan 8.290 nan 0.000 0.562 176 L N 0.407 121.240 121.223 -0.651 0.000 2.406 176 L HA 0.731 5.071 4.340 -0.000 0.000 0.272 176 L C -1.809 174.671 176.870 -0.650 0.000 0.980 176 L CA -1.760 52.752 54.840 -0.547 0.000 0.831 176 L CB 1.260 42.927 42.059 -0.653 0.000 1.253 176 L HN 0.153 nan 8.230 nan 0.000 0.406 177 Y N 4.398 124.590 120.300 -0.178 0.000 2.492 177 Y HA 0.644 5.194 4.550 -0.000 0.000 0.346 177 Y C -1.067 174.489 175.900 -0.572 0.000 0.997 177 Y CA -0.648 57.291 58.100 -0.268 0.000 1.025 177 Y CB 2.042 40.406 38.460 -0.160 0.000 1.263 177 Y HN 0.388 nan 8.280 nan 0.000 0.454 178 F N 2.247 121.981 119.950 -0.360 0.000 2.507 178 F HA 0.605 5.131 4.527 -0.000 0.000 0.325 178 F C -0.906 174.522 175.800 -0.620 0.000 1.116 178 F CA -1.124 56.696 58.000 -0.299 0.000 0.930 178 F CB 1.277 40.180 39.000 -0.160 0.000 1.146 178 F HN 0.372 nan 8.300 nan 0.000 0.447 179 Y N 0.872 121.224 120.300 0.087 0.000 2.570 179 Y HA 0.345 4.895 4.550 -0.000 0.000 0.345 179 Y C -0.066 175.829 175.900 -0.007 0.000 1.014 179 Y CA -1.260 56.793 58.100 -0.079 0.000 1.063 179 Y CB 1.464 39.836 38.460 -0.147 0.000 1.272 179 Y HN 0.589 nan 8.280 nan 0.000 0.477 180 D N -0.846 119.651 120.400 0.163 0.000 2.440 180 D HA -0.023 4.617 4.640 -0.000 0.000 0.269 180 D C 0.497 176.876 176.300 0.131 0.000 1.249 180 D CA -0.347 53.731 54.000 0.131 0.000 1.055 180 D CB 0.226 41.094 40.800 0.112 0.000 1.104 180 D HN 0.593 nan 8.370 nan 0.000 0.561 181 N N -0.870 117.879 118.700 0.081 0.000 2.453 181 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 181 N C 0.205 175.723 175.510 0.013 0.000 1.041 181 N CA 0.350 53.425 53.050 0.043 0.000 0.900 181 N CB 0.015 38.516 38.487 0.023 0.000 0.961 181 N HN 0.283 nan 8.380 nan 0.000 0.443 182 D N 0.393 120.815 120.400 0.037 0.000 2.350 182 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 182 D C 1.775 178.008 176.300 -0.112 0.000 0.968 182 D CA 0.184 54.166 54.000 -0.029 0.000 0.894 182 D CB 0.026 40.805 40.800 -0.034 0.000 0.909 182 D HN 0.090 nan 8.370 nan 0.000 0.520 183 V N 0.167 120.003 119.914 -0.129 0.000 2.515 183 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 183 V C 2.198 178.069 176.094 -0.373 0.000 1.058 183 V CA 1.088 63.138 62.300 -0.417 0.000 1.064 183 V CB -0.024 31.224 31.823 -0.958 0.000 0.675 183 V HN 0.014 nan 8.190 nan 0.000 0.461 184 V N -0.117 119.683 119.914 -0.190 0.000 2.307 184 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 184 V C 2.618 178.677 176.094 -0.059 0.000 1.045 184 V CA 2.086 64.354 62.300 -0.054 0.000 1.024 184 V CB -0.694 31.139 31.823 0.017 0.000 0.651 184 V HN 0.518 nan 8.190 nan 0.000 0.449 185 Q N -0.822 118.934 119.800 -0.074 0.000 2.170 185 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 185 Q C 2.171 178.114 176.000 -0.095 0.000 0.976 185 Q CA 1.574 57.336 55.803 -0.070 0.000 0.858 185 Q CB -0.385 28.313 28.738 -0.067 0.000 0.907 185 Q HN 0.609 nan 8.270 nan 0.000 0.433 186 M N -0.313 119.198 119.600 -0.150 0.000 2.086 186 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 186 M C 2.261 178.491 176.300 -0.118 0.000 1.067 186 M CA 1.603 56.803 55.300 -0.167 0.000 1.116 186 M CB -0.403 32.041 32.600 -0.260 0.000 1.348 186 M HN 0.154 nan 8.290 nan 0.000 0.407 187 A N 0.547 123.303 122.820 -0.107 0.000 1.898 187 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 187 A C 2.051 179.629 177.584 -0.010 0.000 1.181 187 A CA 1.630 53.648 52.037 -0.031 0.000 0.620 187 A CB -0.522 18.515 19.000 0.061 0.000 0.819 187 A HN 0.419 nan 8.150 nan 0.000 0.442 188 K N -0.071 120.321 120.400 -0.013 0.000 2.280 188 K HA -0.049 4.270 4.320 -0.000 0.000 0.202 188 K C 0.944 177.534 176.600 -0.017 0.000 1.047 188 K CA 1.107 57.390 56.287 -0.006 0.000 0.942 188 K CB -0.064 32.433 32.500 -0.006 0.000 0.739 188 K HN 0.409 nan 8.250 nan 0.000 0.457 189 N N 0.304 118.985 118.700 -0.032 0.000 2.280 189 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 189 N C 0.067 175.560 175.510 -0.029 0.000 1.109 189 N CA 0.111 53.142 53.050 -0.032 0.000 0.855 189 N CB 0.436 38.895 38.487 -0.045 0.000 0.974 189 N HN 0.104 nan 8.380 nan 0.000 0.482 190 L N 1.509 122.716 121.223 -0.026 0.000 2.483 190 L HA 0.053 4.393 4.340 -0.000 0.000 0.276 190 L C 0.519 177.382 176.870 -0.011 0.000 1.213 190 L CA 0.559 55.388 54.840 -0.020 0.000 0.843 190 L CB 0.452 42.504 42.059 -0.013 0.000 1.107 190 L HN -0.182 nan 8.230 nan 0.000 0.487 191 K N 2.905 123.300 120.400 -0.009 0.000 2.208 191 K HA 0.434 4.754 4.320 -0.000 0.000 0.247 191 K C -2.345 174.255 176.600 -0.000 0.000 0.953 191 K CA -1.708 54.577 56.287 -0.005 0.000 0.837 191 K CB 1.236 33.733 32.500 -0.006 0.000 1.131 191 K HN 0.268 nan 8.250 nan 0.000 0.431 192 P HA -0.060 nan 4.420 nan 0.000 0.265 192 P C -0.443 176.861 177.300 0.006 0.000 1.193 192 P CA -0.066 63.037 63.100 0.005 0.000 0.765 192 P CB 0.706 32.409 31.700 0.005 0.000 0.823 193 S N 1.976 117.682 115.700 0.009 0.000 2.598 193 S HA 0.399 4.869 4.470 -0.000 0.000 0.267 193 S C 1.537 176.142 174.600 0.009 0.000 1.189 193 S CA 0.022 58.228 58.200 0.010 0.000 1.010 193 S CB -0.224 62.985 63.200 0.016 0.000 1.084 193 S HN 0.410 nan 8.310 nan 0.000 0.541 194 A N 0.309 123.136 122.820 0.010 0.000 2.070 194 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 194 A C 2.130 179.719 177.584 0.009 0.000 1.159 194 A CA 0.866 52.908 52.037 0.009 0.000 0.656 194 A CB -0.679 18.327 19.000 0.010 0.000 0.800 194 A HN 0.767 nan 8.150 nan 0.000 0.453 195 R N -1.285 119.222 120.500 0.012 0.000 2.317 195 R HA 0.248 4.588 4.340 -0.000 0.000 0.208 195 R C 1.102 177.408 176.300 0.011 0.000 0.914 195 R CA 0.446 56.553 56.100 0.012 0.000 1.060 195 R CB -0.035 30.274 30.300 0.016 0.000 1.015 195 R HN 0.598 nan 8.270 nan 0.000 0.498 196 G N 1.799 110.605 108.800 0.010 0.000 2.160 196 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.251 196 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.251 196 G C -0.261 174.646 174.900 0.011 0.000 1.008 196 G CA 0.232 45.337 45.100 0.009 0.000 0.724 196 G HN 0.419 nan 8.290 nan 0.000 0.514 197 E N -0.998 119.210 120.200 0.014 0.000 2.244 197 E HA 0.589 4.939 4.350 -0.000 0.000 0.266 197 E C 0.175 176.785 176.600 0.017 0.000 0.914 197 E CA -1.072 55.338 56.400 0.017 0.000 0.794 197 E CB 1.481 31.195 29.700 0.023 0.000 1.210 197 E HN 0.158 nan 8.360 nan 0.000 0.414 198 L N 3.009 124.242 121.223 0.017 0.000 2.342 198 L HA 0.174 4.514 4.340 -0.000 0.000 0.285 198 L C 0.071 176.954 176.870 0.022 0.000 1.095 198 L CA -0.163 54.687 54.840 0.016 0.000 0.843 198 L CB 0.059 42.128 42.059 0.017 0.000 1.201 198 L HN 0.304 nan 8.230 nan 0.000 0.445 199 E N 2.668 122.881 120.200 0.021 0.000 2.216 199 E HA 0.083 4.433 4.350 -0.000 0.000 0.279 199 E C 0.683 177.295 176.600 0.020 0.000 0.997 199 E CA -0.429 55.988 56.400 0.029 0.000 0.817 199 E CB 2.731 32.451 29.700 0.033 0.000 1.096 199 E HN 0.442 nan 8.360 nan 0.000 0.393 200 I N 2.455 123.033 120.570 0.014 0.000 2.676 200 I HA -0.179 3.991 4.170 -0.000 0.000 0.259 200 I C 1.762 177.885 176.117 0.011 0.000 1.194 200 I CA 1.415 62.695 61.300 -0.034 0.000 1.473 200 I CB 0.060 37.951 38.000 -0.183 0.000 1.096 200 I HN 0.414 nan 8.210 nan 0.000 0.443 201 T N 0.316 114.901 114.554 0.052 0.000 2.867 201 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 201 T C 1.476 176.210 174.700 0.056 0.000 1.057 201 T CA 1.525 63.671 62.100 0.077 0.000 1.136 201 T CB -0.267 68.654 68.868 0.087 0.000 0.874 201 T HN 0.339 nan 8.240 nan 0.000 0.466 202 D N 0.968 121.388 120.400 0.033 0.000 2.144 202 D HA 0.012 4.652 4.640 -0.000 0.000 0.199 202 D C 2.007 178.310 176.300 0.006 0.000 0.984 202 D CA 0.682 54.690 54.000 0.015 0.000 0.834 202 D CB -0.292 40.509 40.800 0.002 0.000 0.955 202 D HN 0.365 nan 8.370 nan 0.000 0.465 203 I N 1.068 121.639 120.570 0.002 0.000 2.179 203 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 203 I C 1.901 178.099 176.117 0.135 0.000 1.088 203 I CA 0.808 62.103 61.300 -0.009 0.000 1.357 203 I CB -0.177 37.767 38.000 -0.093 0.000 1.051 203 I HN -0.042 nan 8.210 nan 0.000 0.409 204 N N 0.686 119.493 118.700 0.177 0.000 2.223 204 N HA -0.193 4.547 4.740 -0.000 0.000 0.185 204 N C 1.869 177.486 175.510 0.180 0.000 1.016 204 N CA 1.017 54.218 53.050 0.251 0.000 0.863 204 N CB -0.448 38.155 38.487 0.194 0.000 0.983 204 N HN 0.338 nan 8.380 nan 0.000 0.429 205 R N 0.776 121.335 120.500 0.099 0.000 2.120 205 R HA 0.056 4.396 4.340 -0.000 0.000 0.234 205 R C 2.058 178.383 176.300 0.040 0.000 1.123 205 R CA 0.748 56.882 56.100 0.057 0.000 0.975 205 R CB -0.093 30.224 30.300 0.028 0.000 0.866 205 R HN 0.184 nan 8.270 nan 0.000 0.446 206 I N -0.515 120.061 120.570 0.010 0.000 2.286 206 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 206 I C 1.569 177.648 176.117 -0.062 0.000 1.104 206 I CA 1.113 62.373 61.300 -0.068 0.000 1.397 206 I CB -0.262 37.638 38.000 -0.167 0.000 1.072 206 I HN 0.200 nan 8.210 nan 0.000 0.417 207 Y N 0.180 120.481 120.300 0.000 0.000 2.224 207 Y HA -0.276 4.274 4.550 -0.000 0.000 0.289 207 Y C 2.382 178.284 175.900 0.003 0.000 1.146 207 Y CA 1.227 59.333 58.100 0.010 0.000 1.182 207 Y CB -0.249 38.237 38.460 0.045 0.000 0.983 207 Y HN 0.132 nan 8.280 nan 0.000 0.524 208 L N 0.452 121.775 121.223 0.167 0.000 2.093 208 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 208 L C 1.831 178.729 176.870 0.048 0.000 1.085 208 L CA 1.849 56.740 54.840 0.085 0.000 0.755 208 L CB -0.471 41.620 42.059 0.053 0.000 0.904 208 L HN 0.166 nan 8.230 nan 0.000 0.435 209 E N -1.026 119.193 120.200 0.031 0.000 2.347 209 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 209 E C 1.935 178.538 176.600 0.005 0.000 1.008 209 E CA 0.669 57.074 56.400 0.009 0.000 0.852 209 E CB -0.043 29.654 29.700 -0.005 0.000 0.783 209 E HN 0.666 nan 8.360 nan 0.000 0.505 210 Q N -0.419 119.388 119.800 0.011 0.000 2.432 210 Q HA 0.042 4.382 4.340 -0.000 0.000 0.205 210 Q C 0.897 176.914 176.000 0.028 0.000 0.945 210 Q CA 0.453 56.260 55.803 0.007 0.000 0.924 210 Q CB 0.614 29.348 28.738 -0.008 0.000 1.016 210 Q HN 0.362 nan 8.270 nan 0.000 0.503 211 G N 1.553 110.377 108.800 0.040 0.000 2.182 211 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.248 211 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.248 211 G C 0.403 175.332 174.900 0.048 0.000 1.042 211 G CA 0.168 45.289 45.100 0.035 0.000 0.775 211 G HN 0.305 nan 8.290 nan 0.000 0.501 212 R N -1.329 119.225 120.500 0.091 0.000 2.565 212 R HA 0.305 4.645 4.340 -0.000 0.000 0.347 212 R C 0.142 176.489 176.300 0.078 0.000 1.010 212 R CA -0.432 55.734 56.100 0.110 0.000 1.126 212 R CB 0.684 31.112 30.300 0.215 0.000 1.331 212 R HN 0.325 nan 8.270 nan 0.000 0.552 213 L N 1.226 122.482 121.223 0.055 0.000 2.265 213 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 213 L C -0.585 176.250 176.870 -0.058 0.000 1.033 213 L CA -0.051 54.779 54.840 -0.017 0.000 0.814 213 L CB 1.889 43.972 42.059 0.040 0.000 1.203 213 L HN -0.145 nan 8.230 nan 0.000 0.423 214 S N 3.986 119.611 115.700 -0.125 0.000 2.452 214 S HA 0.509 4.979 4.470 -0.000 0.000 0.284 214 S C -0.417 174.074 174.600 -0.181 0.000 1.171 214 S CA -0.512 57.605 58.200 -0.139 0.000 1.064 214 S CB 1.154 64.243 63.200 -0.185 0.000 0.967 214 S HN 0.419 nan 8.310 nan 0.000 0.484 215 V N 3.840 123.689 119.914 -0.108 0.000 2.277 215 V HA 0.473 4.593 4.120 -0.000 0.000 0.269 215 V C 0.388 176.420 176.094 -0.102 0.000 1.036 215 V CA -0.736 61.506 62.300 -0.097 0.000 0.821 215 V CB 0.615 32.472 31.823 0.056 0.000 1.052 215 V HN 0.958 nan 8.190 nan 0.000 0.462 216 A N 7.281 129.950 122.820 -0.252 0.000 2.366 216 A HA 0.696 5.016 4.320 -0.000 0.000 0.272 216 A C 0.187 177.765 177.584 -0.010 0.000 1.135 216 A CA -0.435 51.510 52.037 -0.154 0.000 0.804 216 A CB 0.239 19.109 19.000 -0.217 0.000 1.064 216 A HN 0.668 nan 8.150 nan 0.000 0.499 217 M N 3.059 122.664 119.600 0.007 0.000 2.162 217 M HA 0.253 4.733 4.480 -0.000 0.000 0.356 217 M C -0.284 176.101 176.300 0.143 0.000 1.303 217 M CA 0.567 55.901 55.300 0.056 0.000 1.116 217 M CB 0.273 32.842 32.600 -0.052 0.000 1.632 217 M HN 0.627 nan 8.290 nan 0.000 0.469 218 M N 2.620 122.357 119.600 0.229 0.000 2.055 218 M HA 0.354 4.834 4.480 -0.000 0.000 0.347 218 M C 0.823 177.395 176.300 0.455 0.000 1.123 218 M CA -0.334 55.100 55.300 0.224 0.000 1.035 218 M CB 1.179 33.862 32.600 0.138 0.000 1.484 218 M HN 0.866 nan 8.290 nan 0.000 0.428 219 G N 2.366 111.458 108.800 0.488 0.000 2.611 219 G HA2 0.123 4.082 3.960 -0.000 0.000 0.273 219 G HA3 0.123 4.082 3.960 -0.000 0.000 0.273 219 G C 0.821 175.926 174.900 0.342 0.000 1.305 219 G CA -0.541 44.771 45.100 0.353 0.000 1.010 219 G HN 0.889 nan 8.290 nan 0.000 0.509 220 R N -0.906 119.686 120.500 0.153 0.000 2.276 220 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 220 R C 1.759 178.136 176.300 0.128 0.000 1.017 220 R CA 0.928 57.075 56.100 0.078 0.000 1.010 220 R CB -0.275 30.013 30.300 -0.020 0.000 0.900 220 R HN 0.453 nan 8.270 nan 0.000 0.469 221 G N 0.273 109.128 108.800 0.091 0.000 2.848 221 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.208 221 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.208 221 G C -0.337 174.523 174.900 -0.066 0.000 1.152 221 G CA -0.139 44.954 45.100 -0.011 0.000 0.789 221 G HN 0.207 nan 8.290 nan 0.000 0.531 222 Y N -0.237 120.225 120.300 0.269 0.000 2.419 222 Y HA 0.591 5.141 4.550 -0.000 0.000 0.328 222 Y C 0.417 176.566 175.900 0.414 0.000 1.162 222 Y CA -0.918 57.368 58.100 0.309 0.000 1.174 222 Y CB 1.823 40.467 38.460 0.308 0.000 1.228 222 Y HN 0.062 nan 8.280 nan 0.000 0.473 223 A N 2.048 125.173 122.820 0.509 0.000 2.303 223 A HA 0.491 4.811 4.320 -0.000 0.000 0.320 223 A C -2.005 175.634 177.584 0.092 0.000 1.192 223 A CA -0.482 51.715 52.037 0.267 0.000 0.821 223 A CB 0.193 19.221 19.000 0.048 0.000 1.188 223 A HN 0.767 nan 8.150 nan 0.000 0.492 224 W N 5.094 126.136 121.300 -0.431 0.000 2.393 224 W HA 0.609 5.269 4.660 -0.000 0.000 0.315 224 W C -1.805 174.401 176.519 -0.522 0.000 1.009 224 W CA -1.121 55.784 57.345 -0.734 0.000 1.313 224 W CB 0.685 29.393 29.460 -1.254 0.000 1.269 224 W HN 0.537 nan 8.180 nan 0.000 0.420 225 L N 5.632 126.451 121.223 -0.673 0.000 2.312 225 L HA 0.250 4.590 4.340 -0.000 0.000 0.281 225 L C 0.524 176.992 176.870 -0.670 0.000 1.070 225 L CA -0.736 53.745 54.840 -0.599 0.000 0.805 225 L CB 0.817 42.593 42.059 -0.471 0.000 1.174 225 L HN 0.285 nan 8.230 nan 0.000 0.434 226 D N 0.943 121.033 120.400 -0.517 0.000 2.351 226 D HA 0.093 4.732 4.640 -0.000 0.000 0.251 226 D C 0.159 176.291 176.300 -0.280 0.000 1.137 226 D CA 0.231 53.984 54.000 -0.412 0.000 0.879 226 D CB 1.410 42.042 40.800 -0.279 0.000 1.181 226 D HN 0.452 nan 8.370 nan 0.000 0.448 227 T N 2.339 116.758 114.554 -0.225 0.000 3.288 227 T HA 0.290 4.640 4.350 -0.000 0.000 0.293 227 T C 1.221 175.855 174.700 -0.111 0.000 1.008 227 T CA 0.029 62.040 62.100 -0.149 0.000 0.929 227 T CB 0.345 69.137 68.868 -0.128 0.000 1.152 227 T HN 0.481 nan 8.240 nan 0.000 0.517 228 G N 1.513 110.244 108.800 -0.114 0.000 2.777 228 G HA2 0.165 4.125 3.960 -0.000 0.000 0.211 228 G HA3 0.165 4.125 3.960 -0.000 0.000 0.211 228 G C 0.756 175.577 174.900 -0.131 0.000 1.149 228 G CA 0.537 45.576 45.100 -0.101 0.000 0.785 228 G HN 0.561 nan 8.290 nan 0.000 0.536 229 T N -4.626 109.847 114.554 -0.134 0.000 2.907 229 T HA 0.406 4.755 4.350 -0.000 0.000 0.290 229 T C 0.689 175.296 174.700 -0.155 0.000 1.066 229 T CA -0.580 61.420 62.100 -0.167 0.000 1.012 229 T CB 1.760 70.574 68.868 -0.090 0.000 1.184 229 T HN 0.134 nan 8.240 nan 0.000 0.522 230 H N -0.332 118.726 119.070 -0.020 0.000 2.352 230 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 230 H C 2.318 177.630 175.328 -0.026 0.000 1.097 230 H CA 1.978 58.013 56.048 -0.021 0.000 1.311 230 H CB 0.129 29.882 29.762 -0.015 0.000 1.377 230 H HN 0.602 nan 8.280 nan 0.000 0.504 231 Q N 0.854 120.704 119.800 0.084 0.000 2.119 231 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 231 Q C 2.392 178.388 176.000 -0.005 0.000 0.972 231 Q CA 1.724 57.547 55.803 0.034 0.000 0.847 231 Q CB -0.189 28.561 28.738 0.019 0.000 0.903 231 Q HN 0.458 nan 8.270 nan 0.000 0.433 232 S N -0.726 114.953 115.700 -0.034 0.000 2.402 232 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 232 S C 1.930 176.486 174.600 -0.074 0.000 1.021 232 S CA 0.847 59.003 58.200 -0.073 0.000 0.974 232 S CB -0.465 62.671 63.200 -0.106 0.000 0.800 232 S HN 0.457 nan 8.310 nan 0.000 0.484 233 L N 0.687 121.883 121.223 -0.045 0.000 2.017 233 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 233 L C 2.663 179.520 176.870 -0.021 0.000 1.073 233 L CA 1.514 56.332 54.840 -0.036 0.000 0.745 233 L CB -0.551 41.509 42.059 0.001 0.000 0.894 233 L HN 0.334 nan 8.230 nan 0.000 0.432 234 I N -0.215 120.355 120.570 0.000 0.000 2.208 234 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 234 I C 2.447 178.561 176.117 -0.005 0.000 1.097 234 I CA 1.445 62.749 61.300 0.006 0.000 1.363 234 I CB -0.348 37.660 38.000 0.012 0.000 1.051 234 I HN 0.333 nan 8.210 nan 0.000 0.413 235 E N 1.093 121.282 120.200 -0.018 0.000 2.077 235 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 235 E C 2.350 178.937 176.600 -0.020 0.000 0.989 235 E CA 1.364 57.754 56.400 -0.017 0.000 0.800 235 E CB -0.259 29.418 29.700 -0.038 0.000 0.746 235 E HN 0.532 nan 8.360 nan 0.000 0.452 236 A N 1.197 123.973 122.820 -0.072 0.000 1.902 236 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 236 A C 2.369 179.931 177.584 -0.036 0.000 1.181 236 A CA 1.639 53.613 52.037 -0.104 0.000 0.623 236 A CB -0.455 18.432 19.000 -0.188 0.000 0.818 236 A HN 0.116 nan 8.150 nan 0.000 0.443 237 S N 0.083 115.772 115.700 -0.018 0.000 2.356 237 S HA -0.190 4.280 4.470 -0.000 0.000 0.223 237 S C 1.973 176.547 174.600 -0.043 0.000 1.032 237 S CA 1.581 59.799 58.200 0.029 0.000 1.005 237 S CB -0.500 62.746 63.200 0.077 0.000 0.867 237 S HN 0.792 nan 8.310 nan 0.000 0.449 238 N N 0.641 119.321 118.700 -0.035 0.000 2.223 238 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 238 N C 1.396 176.852 175.510 -0.089 0.000 1.016 238 N CA 0.984 53.984 53.050 -0.083 0.000 0.863 238 N CB -0.328 38.139 38.487 -0.033 0.000 0.983 238 N HN 0.396 nan 8.380 nan 0.000 0.429 239 F N 0.462 120.314 119.950 -0.163 0.000 2.128 239 F HA 0.025 4.552 4.527 -0.000 0.000 0.295 239 F C 1.885 177.553 175.800 -0.220 0.000 1.100 239 F CA 0.916 58.816 58.000 -0.166 0.000 1.260 239 F CB -0.067 38.849 39.000 -0.140 0.000 1.009 239 F HN 0.002 nan 8.300 nan 0.000 0.476 240 I N 0.868 121.440 120.570 0.004 0.000 2.179 240 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 240 I C 2.768 178.697 176.117 -0.313 0.000 1.088 240 I CA 1.468 62.714 61.300 -0.090 0.000 1.357 240 I CB -2.131 35.931 38.000 0.103 0.000 1.051 240 I HN 0.234 nan 8.210 nan 0.000 0.409 241 A N 0.366 122.829 122.820 -0.596 0.000 1.940 241 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 241 A C 2.431 179.718 177.584 -0.496 0.000 1.176 241 A CA 2.395 53.812 52.037 -1.034 0.000 0.631 241 A CB -1.050 17.226 19.000 -1.207 0.000 0.814 241 A HN 0.422 nan 8.150 nan 0.000 0.446 242 T N 0.208 114.526 114.554 -0.393 0.000 2.708 242 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 242 T C 1.791 176.315 174.700 -0.294 0.000 1.037 242 T CA 1.556 63.470 62.100 -0.310 0.000 1.146 242 T CB -0.383 68.291 68.868 -0.324 0.000 0.865 242 T HN 0.441 nan 8.240 nan 0.000 0.435 243 I N 0.851 121.195 120.570 -0.377 0.000 2.179 243 I HA -0.142 4.028 4.170 -0.000 0.000 0.242 243 I C 2.650 178.674 176.117 -0.156 0.000 1.088 243 I CA 1.384 62.506 61.300 -0.297 0.000 1.357 243 I CB -0.324 37.417 38.000 -0.431 0.000 1.051 243 I HN 0.300 nan 8.210 nan 0.000 0.409 244 E N 0.337 120.452 120.200 -0.142 0.000 2.072 244 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 244 E C 2.044 178.625 176.600 -0.031 0.000 0.982 244 E CA 0.823 57.195 56.400 -0.048 0.000 0.803 244 E CB -0.013 29.703 29.700 0.027 0.000 0.755 244 E HN 0.385 nan 8.360 nan 0.000 0.453 245 E N 0.558 120.719 120.200 -0.064 0.000 2.208 245 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 245 E C 1.959 178.543 176.600 -0.027 0.000 0.988 245 E CA 0.398 56.783 56.400 -0.026 0.000 0.828 245 E CB -0.033 29.641 29.700 -0.043 0.000 0.763 245 E HN 0.070 nan 8.360 nan 0.000 0.478 246 R N 0.855 121.323 120.500 -0.053 0.000 2.073 246 R HA -0.015 4.325 4.340 -0.000 0.000 0.229 246 R C 1.971 178.264 176.300 -0.011 0.000 1.120 246 R CA 1.182 57.259 56.100 -0.038 0.000 0.967 246 R CB 0.008 30.271 30.300 -0.062 0.000 0.862 246 R HN 0.270 nan 8.270 nan 0.000 0.436 247 Q N -1.459 118.339 119.800 -0.003 0.000 2.269 247 Q HA 0.092 4.432 4.340 -0.000 0.000 0.201 247 Q C 0.802 176.834 176.000 0.053 0.000 0.946 247 Q CA 0.679 56.498 55.803 0.027 0.000 0.877 247 Q CB 0.426 29.190 28.738 0.042 0.000 0.963 247 Q HN 0.585 nan 8.270 nan 0.000 0.472 248 G N 1.037 109.871 108.800 0.057 0.000 2.160 248 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.251 248 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.251 248 G C -0.250 174.763 174.900 0.187 0.000 1.008 248 G CA 0.139 45.300 45.100 0.102 0.000 0.724 248 G HN 0.206 nan 8.290 nan 0.000 0.514 249 L N -0.635 120.669 121.223 0.136 0.000 2.401 249 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 249 L C 0.294 177.178 176.870 0.022 0.000 0.991 249 L CA -1.131 53.829 54.840 0.200 0.000 0.818 249 L CB 1.956 44.117 42.059 0.170 0.000 1.321 249 L HN -0.057 nan 8.230 nan 0.000 0.413 250 K N 1.480 121.813 120.400 -0.110 0.000 2.098 250 K HA 0.542 4.862 4.320 -0.000 0.000 0.261 250 K C -0.916 175.693 176.600 0.015 0.000 0.987 250 K CA -0.732 55.441 56.287 -0.189 0.000 0.916 250 K CB 2.378 34.577 32.500 -0.502 0.000 1.039 250 K HN 0.213 nan 8.250 nan 0.000 0.455 251 V N 1.902 121.859 119.914 0.072 0.000 2.439 251 V HA 0.016 4.136 4.120 -0.000 0.000 0.282 251 V C 0.214 176.370 176.094 0.104 0.000 1.039 251 V CA -0.285 62.115 62.300 0.167 0.000 0.913 251 V CB 1.103 33.069 31.823 0.237 0.000 0.983 251 V HN 0.979 nan 8.190 nan 0.000 0.460 252 S N 1.951 117.700 115.700 0.081 0.000 3.631 252 S HA -0.192 4.278 4.470 -0.000 0.000 0.366 252 S C 0.234 174.756 174.600 -0.129 0.000 0.993 252 S CA 0.662 58.836 58.200 -0.044 0.000 1.167 252 S CB -1.187 61.927 63.200 -0.143 0.000 0.909 252 S HN 1.062 nan 8.310 nan 0.000 0.478 253 C N 2.053 121.312 119.300 -0.070 0.000 2.281 253 C HA 0.474 4.934 4.460 -0.000 0.000 0.336 253 C C -0.501 174.368 174.990 -0.201 0.000 1.217 253 C CA -2.010 56.965 59.018 -0.072 0.000 1.730 253 C CB 0.021 27.700 27.740 -0.101 0.000 2.338 253 C HN 0.364 nan 8.230 nan 0.000 0.521 254 P HA -0.081 nan 4.420 nan 0.000 0.217 254 P C 1.155 178.034 177.300 -0.701 0.000 1.150 254 P CA 1.482 64.176 63.100 -0.676 0.000 0.832 254 P CB 0.232 31.108 31.700 -1.374 0.000 0.787 255 E N -0.264 119.504 120.200 -0.720 0.000 2.077 255 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 255 E C 2.059 178.545 176.600 -0.190 0.000 0.989 255 E CA 1.170 57.294 56.400 -0.460 0.000 0.800 255 E CB -0.615 28.968 29.700 -0.196 0.000 0.746 255 E HN 0.419 nan 8.360 nan 0.000 0.452 256 E N 0.701 120.825 120.200 -0.127 0.000 2.031 256 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 256 E C 2.024 178.601 176.600 -0.037 0.000 0.994 256 E CA 1.164 57.559 56.400 -0.009 0.000 0.800 256 E CB -0.147 29.598 29.700 0.075 0.000 0.752 256 E HN 0.224 nan 8.360 nan 0.000 0.447 257 I N 1.278 121.775 120.570 -0.121 0.000 2.127 257 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 257 I C 2.677 178.602 176.117 -0.320 0.000 1.075 257 I CA 1.213 62.405 61.300 -0.181 0.000 1.334 257 I CB -0.493 37.413 38.000 -0.156 0.000 1.040 257 I HN 0.262 nan 8.210 nan 0.000 0.405 258 A N 0.789 123.440 122.820 -0.282 0.000 1.884 258 A HA -0.318 4.002 4.320 -0.000 0.000 0.219 258 A C 2.265 179.729 177.584 -0.199 0.000 1.197 258 A CA 2.100 53.967 52.037 -0.283 0.000 0.637 258 A CB -1.222 17.808 19.000 0.051 0.000 0.827 258 A HN 0.466 nan 8.150 nan 0.000 0.450 259 F N 0.711 120.542 119.950 -0.199 0.000 2.095 259 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 259 F C 2.419 178.117 175.800 -0.170 0.000 1.104 259 F CA 1.975 59.889 58.000 -0.144 0.000 1.232 259 F CB -0.299 38.629 39.000 -0.119 0.000 0.987 259 F HN 0.148 nan 8.300 nan 0.000 0.475 260 R N -0.011 120.321 120.500 -0.279 0.000 2.148 260 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 260 R C 1.796 177.884 176.300 -0.353 0.000 1.088 260 R CA 1.027 56.910 56.100 -0.361 0.000 0.985 260 R CB -0.236 29.950 30.300 -0.191 0.000 0.880 260 R HN 0.299 nan 8.270 nan 0.000 0.451 261 K N -0.337 119.805 120.400 -0.431 0.000 2.404 261 K HA 0.095 4.414 4.320 -0.000 0.000 0.194 261 K C 0.655 177.082 176.600 -0.289 0.000 1.023 261 K CA 0.515 56.544 56.287 -0.431 0.000 1.094 261 K CB 0.876 32.920 32.500 -0.761 0.000 0.841 261 K HN 0.306 nan 8.250 nan 0.000 0.523 262 G N 1.410 110.049 108.800 -0.268 0.000 2.160 262 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 262 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 262 G C 0.438 175.442 174.900 0.172 0.000 1.022 262 G CA -0.114 44.944 45.100 -0.070 0.000 0.741 262 G HN 0.206 nan 8.290 nan 0.000 0.508 263 F N 0.153 120.119 119.950 0.027 0.000 2.293 263 F HA 0.319 4.846 4.527 -0.000 0.000 0.297 263 F C 1.906 177.759 175.800 0.089 0.000 1.089 263 F CA 0.489 58.524 58.000 0.060 0.000 1.377 263 F CB -0.293 38.755 39.000 0.081 0.000 1.051 263 F HN 0.546 nan 8.300 nan 0.000 0.511 264 I N -2.127 118.613 120.570 0.285 0.000 2.934 264 I HA 0.539 4.709 4.170 -0.000 0.000 0.306 264 I C -0.900 175.372 176.117 0.258 0.000 1.110 264 I CA -1.235 60.212 61.300 0.245 0.000 1.019 264 I CB 2.315 40.468 38.000 0.254 0.000 1.227 264 I HN -0.151 nan 8.210 nan 0.000 0.434 265 D N 2.668 123.202 120.400 0.224 0.000 2.588 265 D HA 0.330 4.970 4.640 -0.000 0.000 0.268 265 D C 0.880 177.325 176.300 0.240 0.000 1.176 265 D CA -0.757 53.401 54.000 0.263 0.000 1.080 265 D CB 0.975 41.867 40.800 0.154 0.000 1.186 265 D HN 0.268 nan 8.370 nan 0.000 0.619 266 V N -0.222 119.829 119.914 0.227 0.000 2.332 266 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 266 V C 2.427 178.481 176.094 -0.067 0.000 1.055 266 V CA 2.501 64.797 62.300 -0.007 0.000 1.038 266 V CB -0.934 30.902 31.823 0.020 0.000 0.651 266 V HN 0.752 nan 8.190 nan 0.000 0.450 267 E N -0.113 120.092 120.200 0.007 0.000 2.051 267 E HA -0.337 4.013 4.350 -0.000 0.000 0.192 267 E C 2.237 178.846 176.600 0.015 0.000 0.991 267 E CA 1.750 58.155 56.400 0.007 0.000 0.799 267 E CB -0.150 29.569 29.700 0.031 0.000 0.748 267 E HN 0.566 nan 8.360 nan 0.000 0.449 268 Q N 0.591 120.417 119.800 0.043 0.000 2.084 268 Q HA -0.116 4.223 4.340 -0.000 0.000 0.202 268 Q C 2.144 178.170 176.000 0.042 0.000 0.978 268 Q CA 1.813 57.656 55.803 0.067 0.000 0.844 268 Q CB -0.395 28.411 28.738 0.112 0.000 0.898 268 Q HN 0.262 nan 8.270 nan 0.000 0.426 269 V N 0.839 120.729 119.914 -0.040 0.000 2.332 269 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 269 V C 2.354 178.398 176.094 -0.083 0.000 1.055 269 V CA 2.357 64.579 62.300 -0.130 0.000 1.038 269 V CB -0.529 31.021 31.823 -0.456 0.000 0.651 269 V HN 0.382 nan 8.190 nan 0.000 0.450 270 R N -0.089 120.354 120.500 -0.095 0.000 2.120 270 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 270 R C 2.401 178.750 176.300 0.082 0.000 1.123 270 R CA 1.557 57.658 56.100 0.002 0.000 0.975 270 R CB -0.336 29.957 30.300 -0.011 0.000 0.866 270 R HN 0.520 nan 8.270 nan 0.000 0.446 271 K N 1.348 121.787 120.400 0.064 0.000 2.026 271 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 271 K C 1.968 178.629 176.600 0.102 0.000 1.048 271 K CA 1.186 57.520 56.287 0.079 0.000 0.929 271 K CB -0.054 32.488 32.500 0.070 0.000 0.713 271 K HN 0.109 nan 8.250 nan 0.000 0.439 272 L N 0.504 121.800 121.223 0.122 0.000 2.141 272 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 272 L C 2.580 179.554 176.870 0.174 0.000 1.094 272 L CA 0.975 55.920 54.840 0.175 0.000 0.763 272 L CB -0.497 41.705 42.059 0.239 0.000 0.908 272 L HN 0.303 nan 8.230 nan 0.000 0.437 273 A N -0.284 122.625 122.820 0.148 0.000 2.015 273 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 273 A C 2.334 180.004 177.584 0.143 0.000 1.163 273 A CA 1.199 53.336 52.037 0.167 0.000 0.646 273 A CB -0.596 18.521 19.000 0.195 0.000 0.806 273 A HN 0.187 nan 8.150 nan 0.000 0.448 274 V N 1.285 121.270 119.914 0.119 0.000 2.231 274 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 274 V C -0.046 176.091 176.094 0.072 0.000 1.054 274 V CA 2.539 64.889 62.300 0.083 0.000 1.015 274 V CB -1.628 30.237 31.823 0.069 0.000 0.638 274 V HN 0.490 nan 8.190 nan 0.000 0.444 275 P HA -0.075 nan 4.420 nan 0.000 0.228 275 P C 1.289 178.633 177.300 0.073 0.000 1.151 275 P CA 1.331 64.471 63.100 0.066 0.000 0.770 275 P CB -0.003 31.738 31.700 0.068 0.000 0.786 276 L N -1.925 119.362 121.223 0.106 0.000 2.693 276 L HA 0.189 4.529 4.340 -0.000 0.000 0.235 276 L C 2.091 179.029 176.870 0.113 0.000 1.127 276 L CA -0.239 54.676 54.840 0.124 0.000 0.914 276 L CB -0.329 41.865 42.059 0.224 0.000 1.193 276 L HN -0.195 nan 8.230 nan 0.000 0.502 277 I N 0.719 121.340 120.570 0.085 0.000 2.530 277 I HA -0.215 3.955 4.170 -0.000 0.000 0.257 277 I C 1.916 178.053 176.117 0.033 0.000 1.179 277 I CA 1.414 62.747 61.300 0.055 0.000 1.440 277 I CB -0.075 37.932 38.000 0.012 0.000 1.087 277 I HN 0.032 nan 8.210 nan 0.000 0.440 278 K N 1.315 121.735 120.400 0.033 0.000 2.487 278 K HA 0.122 4.442 4.320 -0.000 0.000 0.192 278 K C 0.129 176.747 176.600 0.030 0.000 1.027 278 K CA 0.105 56.404 56.287 0.020 0.000 1.054 278 K CB -1.088 31.418 32.500 0.011 0.000 0.824 278 K HN 0.582 nan 8.250 nan 0.000 0.510 279 N N -1.242 117.490 118.700 0.054 0.000 2.761 279 N HA -0.004 4.736 4.740 -0.000 0.000 0.283 279 N C 0.520 176.085 175.510 0.091 0.000 1.377 279 N CA -0.559 52.526 53.050 0.059 0.000 0.791 279 N CB 0.059 38.573 38.487 0.045 0.000 1.540 279 N HN -0.145 nan 8.380 nan 0.000 0.539 280 N N -0.725 118.027 118.700 0.087 0.000 2.192 280 N HA -0.263 4.476 4.740 -0.000 0.000 0.188 280 N C 1.332 176.933 175.510 0.150 0.000 1.013 280 N CA 1.320 54.430 53.050 0.101 0.000 0.863 280 N CB -0.362 38.168 38.487 0.072 0.000 0.990 280 N HN 0.558 nan 8.380 nan 0.000 0.430 281 Y N -0.035 120.287 120.300 0.035 0.000 2.163 281 Y HA 0.042 4.592 4.550 0.000 0.000 0.288 281 Y C 2.465 178.441 175.900 0.127 0.000 1.136 281 Y CA 1.818 59.949 58.100 0.051 0.000 1.147 281 Y CB -0.653 37.814 38.460 0.012 0.000 0.987 281 Y HN 0.179 nan 8.280 nan 0.000 0.509 282 G N -0.535 108.449 108.800 0.306 0.000 2.408 282 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.217 282 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.217 282 G C 1.418 176.424 174.900 0.176 0.000 1.150 282 G CA 0.689 45.927 45.100 0.230 0.000 0.776 282 G HN 0.316 nan 8.290 nan 0.000 0.542 283 Q N -0.413 119.477 119.800 0.149 0.000 2.084 283 Q HA -0.136 4.204 4.340 -0.000 0.000 0.202 283 Q C 2.167 178.257 176.000 0.151 0.000 0.978 283 Q CA 1.202 57.084 55.803 0.132 0.000 0.844 283 Q CB -0.538 28.258 28.738 0.097 0.000 0.898 283 Q HN 0.696 nan 8.270 nan 0.000 0.426 284 Y N 1.192 121.491 120.300 -0.002 0.000 2.181 284 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 284 Y C 2.067 177.921 175.900 -0.077 0.000 1.146 284 Y CA 1.259 59.326 58.100 -0.055 0.000 1.164 284 Y CB -0.243 38.135 38.460 -0.137 0.000 0.982 284 Y HN -0.002 nan 8.280 nan 0.000 0.515 285 L N -1.298 119.961 121.223 0.061 0.000 2.046 285 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 285 L C 2.277 179.070 176.870 -0.129 0.000 1.077 285 L CA 1.739 56.539 54.840 -0.067 0.000 0.747 285 L CB -0.905 41.163 42.059 0.016 0.000 0.896 285 L HN 0.281 nan 8.230 nan 0.000 0.432 286 Y N 1.290 121.525 120.300 -0.107 0.000 2.181 286 Y HA -0.273 4.276 4.550 -0.000 0.000 0.288 286 Y C 2.497 178.308 175.900 -0.149 0.000 1.146 286 Y CA 1.665 59.697 58.100 -0.113 0.000 1.164 286 Y CB -0.073 38.354 38.460 -0.054 0.000 0.982 286 Y HN 0.005 nan 8.280 nan 0.000 0.515 287 K N -0.307 120.084 120.400 -0.016 0.000 2.360 287 K HA -0.159 4.161 4.320 -0.000 0.000 0.201 287 K C 1.794 178.266 176.600 -0.212 0.000 1.046 287 K CA 1.532 57.767 56.287 -0.087 0.000 0.945 287 K CB -0.182 32.292 32.500 -0.044 0.000 0.750 287 K HN 0.464 nan 8.250 nan 0.000 0.464 288 M N 0.200 119.609 119.600 -0.319 0.000 2.394 288 M HA -0.065 4.415 4.480 -0.000 0.000 0.264 288 M C 1.880 178.037 176.300 -0.237 0.000 1.073 288 M CA 1.454 56.585 55.300 -0.282 0.000 1.111 288 M CB -0.744 31.655 32.600 -0.335 0.000 1.401 288 M HN 0.132 nan 8.290 nan 0.000 0.448 289 T N -2.626 111.695 114.554 -0.388 0.000 3.107 289 T HA 0.170 4.519 4.350 -0.000 0.000 0.249 289 T C 1.495 176.052 174.700 -0.239 0.000 1.096 289 T CA 0.077 61.961 62.100 -0.360 0.000 1.012 289 T CB 0.185 68.722 68.868 -0.552 0.000 0.977 289 T HN 0.369 nan 8.240 nan 0.000 0.527 290 K N -0.223 120.060 120.400 -0.194 0.000 2.462 290 K HA 0.262 4.582 4.320 -0.000 0.000 0.201 290 K C -0.135 176.435 176.600 -0.051 0.000 1.268 290 K CA 0.017 56.248 56.287 -0.094 0.000 0.933 290 K CB 0.689 33.163 32.500 -0.043 0.000 1.162 290 K HN 0.299 nan 8.250 nan 0.000 0.527 291 D N 0.000 120.362 120.400 -0.064 0.000 6.856 291 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 291 D CA 0.000 53.973 54.000 -0.046 0.000 0.868 291 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 291 D HN 0.000 nan 8.370 nan 0.000 0.683