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 2pcc_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WHISGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE AGYVRTFFQR LNMNDREVVA LMGAHALGKT HLKNSGYEGP WGAANNVFTN DATA SEQUENCE EFYLNLLNED WKLEKNDANN EQWDSKSGYM MLPTDYSLIQ DPKYLSIVKE DATA SEQUENCE YANDQDKFFK DFSKAFEKLL ENGITFPKDA PSPFIFKTLE EQGL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.685 174.700 -0.025 0.000 1.109 1 T CA 0.000 62.087 62.100 -0.023 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.018 0.000 0.612 2 T N 1.592 116.128 114.554 -0.030 0.000 3.364 2 T HA 0.353 4.701 4.350 -0.002 0.000 0.179 2 T C -2.114 172.562 174.700 -0.040 0.000 0.939 2 T CA 0.004 62.086 62.100 -0.030 0.000 1.094 2 T CB -0.247 68.607 68.868 -0.025 0.000 1.532 2 T HN 0.309 nan 8.240 nan 0.000 0.346 3 P HA 0.302 nan 4.420 nan 0.000 0.266 3 P C -0.377 176.863 177.300 -0.099 0.000 1.215 3 P CA 0.047 63.109 63.100 -0.063 0.000 0.763 3 P CB -0.109 31.560 31.700 -0.052 0.000 0.806 4 L N 2.354 123.499 121.223 -0.131 0.000 2.498 4 L HA 0.036 4.375 4.340 -0.002 0.000 0.293 4 L C 0.696 177.364 176.870 -0.337 0.000 1.271 4 L CA 0.100 54.810 54.840 -0.215 0.000 0.831 4 L CB -0.130 41.767 42.059 -0.270 0.000 1.091 4 L HN 0.235 nan 8.230 nan 0.000 0.535 5 V N -1.532 118.171 119.914 -0.351 0.000 2.495 5 V HA 0.452 4.571 4.120 -0.002 0.000 0.298 5 V C -0.645 175.169 176.094 -0.465 0.000 1.031 5 V CA -0.727 61.363 62.300 -0.350 0.000 0.871 5 V CB 1.461 33.177 31.823 -0.179 0.000 0.988 5 V HN 0.558 nan 8.190 nan 0.000 0.432 6 H N 3.899 122.736 119.070 -0.388 0.000 2.860 6 H HA 0.471 5.026 4.556 -0.002 0.000 0.312 6 H C -0.199 174.762 175.328 -0.612 0.000 0.995 6 H CA -0.538 55.021 56.048 -0.815 0.000 1.311 6 H CB 1.774 30.574 29.762 -1.603 0.000 1.478 6 H HN 0.852 nan 8.280 nan 0.000 0.508 7 V N 0.666 120.458 119.914 -0.203 0.000 2.530 7 V HA 0.609 4.727 4.120 -0.002 0.000 0.282 7 V C 0.811 176.898 176.094 -0.011 0.000 1.048 7 V CA -0.947 61.286 62.300 -0.111 0.000 0.997 7 V CB 0.728 32.533 31.823 -0.030 0.000 0.987 7 V HN 0.810 nan 8.190 nan 0.000 0.477 8 A N 4.351 127.052 122.820 -0.198 0.000 2.444 8 A HA 0.518 4.837 4.320 -0.002 0.000 0.287 8 A C 0.682 178.268 177.584 0.004 0.000 1.195 8 A CA 0.470 52.413 52.037 -0.156 0.000 0.858 8 A CB -0.292 18.361 19.000 -0.579 0.000 1.117 8 A HN 1.537 nan 8.150 nan 0.000 0.521 9 S N 3.616 119.354 115.700 0.063 0.000 2.498 9 S HA 0.411 4.880 4.470 -0.002 0.000 0.324 9 S C -0.173 174.490 174.600 0.105 0.000 1.071 9 S CA -0.584 57.665 58.200 0.082 0.000 1.113 9 S CB 0.423 63.677 63.200 0.089 0.000 0.976 9 S HN 0.647 nan 8.310 nan 0.000 0.462 10 V N 4.874 124.868 119.914 0.133 0.000 2.617 10 V HA 0.020 4.139 4.120 -0.002 0.000 0.304 10 V C 0.641 176.878 176.094 0.238 0.000 1.040 10 V CA 0.210 62.635 62.300 0.208 0.000 1.149 10 V CB -0.105 31.848 31.823 0.217 0.000 0.914 10 V HN 0.875 nan 8.190 nan 0.000 0.487 11 E N 4.652 125.066 120.200 0.357 0.000 2.558 11 E HA -0.002 4.346 4.350 -0.002 0.000 0.255 11 E C 0.122 176.856 176.600 0.224 0.000 0.968 11 E CA 0.127 56.739 56.400 0.353 0.000 0.939 11 E CB 0.133 30.191 29.700 0.597 0.000 0.921 11 E HN 0.294 nan 8.360 nan 0.000 0.477 12 K N 2.146 122.637 120.400 0.152 0.000 2.466 12 K HA 0.051 4.369 4.320 -0.002 0.000 0.278 12 K C 0.912 177.524 176.600 0.020 0.000 1.048 12 K CA 0.870 57.207 56.287 0.084 0.000 1.088 12 K CB 0.054 32.595 32.500 0.068 0.000 0.884 12 K HN 0.835 nan 8.250 nan 0.000 0.478 13 G N 2.805 111.616 108.800 0.019 0.000 2.221 13 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.265 13 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.265 13 G C -0.009 174.831 174.900 -0.100 0.000 1.041 13 G CA 0.360 45.442 45.100 -0.030 0.000 0.807 13 G HN 0.485 nan 8.290 nan 0.000 0.502 14 R N -0.288 120.176 120.500 -0.060 0.000 2.873 14 R HA 0.881 5.219 4.340 -0.002 0.000 0.264 14 R C 0.577 176.908 176.300 0.052 0.000 1.026 14 R CA 0.202 56.179 56.100 -0.204 0.000 1.002 14 R CB 1.857 31.858 30.300 -0.498 0.000 1.174 14 R HN 0.655 nan 8.270 nan 0.000 0.488 15 S N -0.668 114.987 115.700 -0.075 0.000 2.929 15 S HA 0.143 4.612 4.470 -0.002 0.000 0.311 15 S C 0.397 175.042 174.600 0.075 0.000 1.213 15 S CA -0.643 57.674 58.200 0.195 0.000 0.908 15 S CB -0.042 63.237 63.200 0.132 0.000 1.287 15 S HN 0.623 nan 8.310 nan 0.000 0.594 16 Y N 2.038 122.197 120.300 -0.236 0.000 2.069 16 Y HA -0.182 4.367 4.550 -0.002 0.000 0.278 16 Y C 2.342 178.161 175.900 -0.136 0.000 1.175 16 Y CA 2.715 60.509 58.100 -0.510 0.000 1.134 16 Y CB -0.434 37.724 38.460 -0.503 0.000 0.965 16 Y HN 0.676 nan 8.280 nan 0.000 0.498 17 E N 0.211 120.425 120.200 0.022 0.000 2.110 17 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 17 E C 1.857 178.372 176.600 -0.141 0.000 0.988 17 E CA 1.373 57.746 56.400 -0.044 0.000 0.804 17 E CB -0.527 29.212 29.700 0.065 0.000 0.745 17 E HN 0.663 nan 8.360 nan 0.000 0.458 18 D N 0.466 120.741 120.400 -0.208 0.000 2.092 18 D HA -0.134 4.505 4.640 -0.002 0.000 0.193 18 D C 1.992 178.156 176.300 -0.225 0.000 0.994 18 D CA 0.985 54.806 54.000 -0.298 0.000 0.828 18 D CB -0.366 40.010 40.800 -0.707 0.000 0.963 18 D HN 0.173 nan 8.370 nan 0.000 0.450 19 F N 0.977 120.961 119.950 0.057 0.000 2.171 19 F HA -0.134 4.392 4.527 -0.002 0.000 0.300 19 F C 2.685 178.323 175.800 -0.270 0.000 1.090 19 F CA 0.749 58.767 58.000 0.031 0.000 1.293 19 F CB -0.673 38.505 39.000 0.298 0.000 1.013 19 F HN -0.080 nan 8.300 nan 0.000 0.486 20 Q N 0.717 120.400 119.800 -0.195 0.000 2.291 20 Q HA -0.159 4.180 4.340 -0.002 0.000 0.206 20 Q C 1.898 177.777 176.000 -0.201 0.000 0.976 20 Q CA 1.202 56.823 55.803 -0.303 0.000 0.875 20 Q CB 0.006 28.526 28.738 -0.364 0.000 0.927 20 Q HN 0.086 nan 8.270 nan 0.000 0.450 21 K N -0.461 119.867 120.400 -0.119 0.000 2.057 21 K HA -0.075 4.244 4.320 -0.002 0.000 0.206 21 K C 2.042 178.502 176.600 -0.232 0.000 1.050 21 K CA 1.427 57.718 56.287 0.006 0.000 0.935 21 K CB -0.730 31.979 32.500 0.347 0.000 0.715 21 K HN 0.198 nan 8.250 nan 0.000 0.439 22 V N 0.784 120.333 119.914 -0.608 0.000 2.343 22 V HA -0.272 3.846 4.120 -0.002 0.000 0.247 22 V C 2.311 178.091 176.094 -0.522 0.000 1.051 22 V CA 1.711 63.462 62.300 -0.915 0.000 1.036 22 V CB -0.951 30.297 31.823 -0.959 0.000 0.654 22 V HN 0.109 nan 8.190 nan 0.000 0.451 23 Y N 1.844 121.761 120.300 -0.639 0.000 2.040 23 Y HA -0.330 4.219 4.550 -0.002 0.000 0.275 23 Y C 2.456 178.157 175.900 -0.332 0.000 1.171 23 Y CA 2.210 59.964 58.100 -0.578 0.000 1.123 23 Y CB -0.792 37.171 38.460 -0.829 0.000 0.963 23 Y HN 0.304 nan 8.280 nan 0.000 0.493 24 N N -0.348 118.392 118.700 0.066 0.000 2.043 24 N HA -0.268 4.471 4.740 -0.002 0.000 0.193 24 N C 2.008 177.514 175.510 -0.007 0.000 1.037 24 N CA 1.037 54.137 53.050 0.084 0.000 0.851 24 N CB -0.422 38.099 38.487 0.056 0.000 1.027 24 N HN 0.501 nan 8.380 nan 0.000 0.422 25 A N 1.445 124.241 122.820 -0.039 0.000 1.859 25 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 25 A C 2.171 179.694 177.584 -0.102 0.000 1.198 25 A CA 1.343 53.370 52.037 -0.016 0.000 0.629 25 A CB -0.901 18.156 19.000 0.096 0.000 0.830 25 A HN 0.228 nan 8.150 nan 0.000 0.446 26 I N -0.284 120.183 120.570 -0.172 0.000 2.127 26 I HA -0.330 3.839 4.170 -0.002 0.000 0.241 26 I C 2.964 179.039 176.117 -0.071 0.000 1.075 26 I CA 1.335 62.549 61.300 -0.142 0.000 1.334 26 I CB -0.339 37.534 38.000 -0.212 0.000 1.040 26 I HN 0.369 nan 8.210 nan 0.000 0.405 27 A N 0.187 122.912 122.820 -0.160 0.000 2.024 27 A HA -0.197 4.122 4.320 -0.002 0.000 0.220 27 A C 2.283 179.870 177.584 0.004 0.000 1.164 27 A CA 1.468 53.449 52.037 -0.093 0.000 0.643 27 A CB -0.627 18.305 19.000 -0.114 0.000 0.806 27 A HN 0.498 nan 8.150 nan 0.000 0.451 28 L N -0.726 120.496 121.223 -0.001 0.000 2.202 28 L HA 0.066 4.404 4.340 -0.002 0.000 0.205 28 L C 2.104 178.976 176.870 0.002 0.000 1.083 28 L CA 2.189 57.037 54.840 0.014 0.000 0.790 28 L CB -0.740 41.326 42.059 0.011 0.000 0.942 28 L HN 0.503 nan 8.230 nan 0.000 0.452 29 K N 0.084 120.452 120.400 -0.052 0.000 2.280 29 K HA -0.139 4.179 4.320 -0.002 0.000 0.202 29 K C 2.075 178.724 176.600 0.082 0.000 1.047 29 K CA 1.076 57.292 56.287 -0.119 0.000 0.942 29 K CB -0.018 32.209 32.500 -0.454 0.000 0.739 29 K HN 0.382 nan 8.250 nan 0.000 0.457 30 L N 0.094 121.444 121.223 0.212 0.000 2.179 30 L HA -0.054 4.284 4.340 -0.002 0.000 0.208 30 L C 2.650 179.635 176.870 0.191 0.000 1.096 30 L CA 0.884 55.900 54.840 0.293 0.000 0.779 30 L CB -0.224 41.939 42.059 0.173 0.000 0.922 30 L HN 0.229 nan 8.230 nan 0.000 0.443 31 R N 0.184 120.757 120.500 0.122 0.000 2.090 31 R HA -0.179 4.159 4.340 -0.002 0.000 0.228 31 R C 2.039 178.404 176.300 0.109 0.000 1.110 31 R CA 1.304 57.467 56.100 0.105 0.000 0.973 31 R CB 0.092 30.438 30.300 0.076 0.000 0.869 31 R HN 0.149 nan 8.270 nan 0.000 0.440 32 E N 0.555 120.810 120.200 0.090 0.000 2.016 32 E HA -0.081 4.268 4.350 -0.002 0.000 0.190 32 E C 0.071 176.729 176.600 0.097 0.000 0.985 32 E CA 1.352 57.795 56.400 0.072 0.000 0.802 32 E CB 0.126 29.838 29.700 0.021 0.000 0.762 32 E HN 0.251 nan 8.360 nan 0.000 0.448 33 D N 1.197 121.674 120.400 0.128 0.000 2.934 33 D HA -0.019 4.619 4.640 -0.002 0.000 0.237 33 D C -0.254 176.200 176.300 0.257 0.000 1.158 33 D CA 0.128 54.242 54.000 0.189 0.000 0.971 33 D CB -0.151 40.789 40.800 0.233 0.000 1.123 33 D HN 0.240 nan 8.370 nan 0.000 0.467 34 D N -0.677 119.829 120.400 0.176 0.000 2.338 34 D HA -0.102 4.537 4.640 -0.002 0.000 0.239 34 D C 0.753 177.053 176.300 -0.001 0.000 1.095 34 D CA 0.243 54.338 54.000 0.158 0.000 0.888 34 D CB 0.149 41.059 40.800 0.184 0.000 0.899 34 D HN 0.335 nan 8.370 nan 0.000 0.525 35 E N -0.755 119.353 120.200 -0.153 0.000 2.340 35 E HA -0.053 4.296 4.350 -0.002 0.000 0.194 35 E C 0.087 176.433 176.600 -0.422 0.000 0.996 35 E CA -0.372 55.638 56.400 -0.651 0.000 0.869 35 E CB 0.016 29.476 29.700 -0.399 0.000 0.835 35 E HN 0.324 nan 8.360 nan 0.000 0.493 36 Y N 2.741 122.880 120.300 -0.269 0.000 2.811 36 Y HA -0.156 4.392 4.550 -0.002 0.000 0.334 36 Y C 0.390 176.134 175.900 -0.261 0.000 1.247 36 Y CA 0.319 58.245 58.100 -0.290 0.000 1.526 36 Y CB 0.240 38.342 38.460 -0.597 0.000 1.284 36 Y HN -0.008 nan 8.280 nan 0.000 0.586 37 D N 5.340 125.230 120.400 -0.850 0.000 2.737 37 D HA -0.332 4.307 4.640 -0.002 0.000 0.238 37 D C -0.488 175.658 176.300 -0.257 0.000 1.157 37 D CA 1.400 55.011 54.000 -0.647 0.000 0.694 37 D CB -1.398 38.842 40.800 -0.933 0.000 1.021 37 D HN 0.900 nan 8.370 nan 0.000 0.420 38 N N 0.722 119.320 118.700 -0.169 0.000 2.669 38 N HA -0.299 4.440 4.740 -0.002 0.000 0.266 38 N C -0.281 175.331 175.510 0.170 0.000 1.024 38 N CA 0.971 54.040 53.050 0.031 0.000 0.766 38 N CB -0.924 37.604 38.487 0.068 0.000 0.898 38 N HN 0.575 nan 8.380 nan 0.000 0.548 39 Y N -3.368 116.929 120.300 -0.005 0.000 4.177 39 Y HA -0.283 4.266 4.550 -0.002 0.000 0.227 39 Y C 1.461 177.381 175.900 0.035 0.000 1.154 39 Y CA 0.815 58.934 58.100 0.032 0.000 1.887 39 Y CB -2.073 36.409 38.460 0.037 0.000 1.594 39 Y HN 0.518 nan 8.280 nan 0.000 0.668 40 I N -0.770 119.847 120.570 0.077 0.000 2.703 40 I HA 0.186 4.355 4.170 -0.002 0.000 0.259 40 I C 1.718 177.887 176.117 0.087 0.000 1.151 40 I CA 1.054 62.399 61.300 0.075 0.000 1.470 40 I CB -0.150 37.870 38.000 0.034 0.000 1.112 40 I HN 0.535 nan 8.210 nan 0.000 0.437 41 G N 0.076 108.926 108.800 0.082 0.000 2.710 41 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.668 41 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.668 41 G C -0.411 174.531 174.900 0.070 0.000 1.320 41 G CA -0.443 44.733 45.100 0.127 0.000 0.860 41 G HN 0.108 nan 8.290 nan 0.000 0.538 42 Y N 1.655 121.952 120.300 -0.005 0.000 2.461 42 Y HA 0.306 4.855 4.550 -0.002 0.000 0.277 42 Y C 2.542 178.274 175.900 -0.281 0.000 1.182 42 Y CA 1.267 59.185 58.100 -0.303 0.000 1.276 42 Y CB 0.279 38.238 38.460 -0.836 0.000 1.087 42 Y HN 0.774 nan 8.280 nan 0.000 0.519 43 G N 1.242 110.037 108.800 -0.008 0.000 2.464 43 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.214 43 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.214 43 G C -0.588 174.306 174.900 -0.009 0.000 1.218 43 G CA 0.692 45.776 45.100 -0.027 0.000 0.794 43 G HN 0.240 nan 8.290 nan 0.000 0.542 44 P HA -0.106 nan 4.420 nan 0.000 0.213 44 P C 2.147 179.487 177.300 0.067 0.000 1.170 44 P CA 1.130 64.269 63.100 0.066 0.000 0.902 44 P CB -0.258 31.505 31.700 0.105 0.000 0.789 45 V N -0.751 119.205 119.914 0.071 0.000 2.828 45 V HA -0.199 3.919 4.120 -0.002 0.000 0.260 45 V C 1.880 177.969 176.094 -0.008 0.000 1.101 45 V CA 1.638 63.966 62.300 0.047 0.000 1.123 45 V CB -1.085 30.776 31.823 0.063 0.000 0.704 45 V HN 0.036 nan 8.190 nan 0.000 0.493 46 L N -0.898 120.299 121.223 -0.044 0.000 2.307 46 L HA 0.010 4.348 4.340 -0.002 0.000 0.211 46 L C 2.540 179.438 176.870 0.047 0.000 1.099 46 L CA 1.229 56.036 54.840 -0.056 0.000 0.816 46 L CB -0.306 41.663 42.059 -0.149 0.000 0.952 46 L HN 0.394 nan 8.230 nan 0.000 0.455 47 V N -0.035 119.924 119.914 0.075 0.000 2.307 47 V HA -0.280 3.839 4.120 -0.002 0.000 0.245 47 V C 2.592 178.843 176.094 0.261 0.000 1.045 47 V CA 1.870 64.280 62.300 0.183 0.000 1.024 47 V CB -0.370 31.500 31.823 0.077 0.000 0.651 47 V HN 0.444 nan 8.190 nan 0.000 0.449 48 R N -0.562 120.050 120.500 0.187 0.000 2.105 48 R HA -0.158 4.181 4.340 -0.002 0.000 0.239 48 R C 2.253 178.611 176.300 0.096 0.000 1.135 48 R CA 2.179 58.414 56.100 0.224 0.000 0.967 48 R CB -0.461 29.887 30.300 0.080 0.000 0.861 48 R HN 0.644 nan 8.270 nan 0.000 0.442 49 L N 0.005 121.219 121.223 -0.014 0.000 2.141 49 L HA 0.027 4.366 4.340 -0.002 0.000 0.209 49 L C 2.051 178.885 176.870 -0.060 0.000 1.094 49 L CA 2.015 56.757 54.840 -0.165 0.000 0.763 49 L CB -0.369 41.543 42.059 -0.245 0.000 0.908 49 L HN 0.151 nan 8.230 nan 0.000 0.437 50 A N -0.390 122.500 122.820 0.118 0.000 1.968 50 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 50 A C 2.209 179.930 177.584 0.229 0.000 1.169 50 A CA 1.147 53.278 52.037 0.156 0.000 0.638 50 A CB -1.261 17.866 19.000 0.212 0.000 0.812 50 A HN 0.817 nan 8.150 nan 0.000 0.446 51 W N 0.354 121.783 121.300 0.216 0.000 2.354 51 W HA -0.225 4.433 4.660 -0.002 0.000 0.315 51 W C 1.835 178.522 176.519 0.280 0.000 1.206 51 W CA 1.877 59.392 57.345 0.283 0.000 1.290 51 W CB -0.767 28.910 29.460 0.362 0.000 1.152 51 W HN 0.559 nan 8.180 nan 0.000 0.489 52 H N 0.970 119.746 119.070 -0.490 0.000 2.421 52 H HA -0.168 4.387 4.556 -0.002 0.000 0.298 52 H C 2.201 177.332 175.328 -0.328 0.000 1.087 52 H CA 1.955 57.647 56.048 -0.594 0.000 1.330 52 H CB 0.003 29.535 29.762 -0.382 0.000 1.388 52 H HN 0.338 nan 8.280 nan 0.000 0.526 53 I N -1.667 118.853 120.570 -0.083 0.000 2.928 53 I HA -0.013 4.155 4.170 -0.002 0.000 0.266 53 I C 1.761 177.892 176.117 0.023 0.000 1.234 53 I CA 0.945 62.228 61.300 -0.027 0.000 1.483 53 I CB 0.245 38.205 38.000 -0.066 0.000 1.097 53 I HN -0.099 nan 8.210 nan 0.000 0.455 54 S N 0.967 116.670 115.700 0.004 0.000 2.497 54 S HA 0.261 4.729 4.470 -0.002 0.000 0.221 54 S C 1.949 176.588 174.600 0.066 0.000 1.037 54 S CA 0.463 58.691 58.200 0.046 0.000 0.920 54 S CB -0.087 63.154 63.200 0.069 0.000 0.800 54 S HN 0.635 nan 8.310 nan 0.000 0.505 55 G N 2.161 110.899 108.800 -0.104 0.000 2.559 55 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 55 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 55 G C 1.374 176.226 174.900 -0.080 0.000 1.126 55 G CA 1.426 46.390 45.100 -0.226 0.000 0.778 55 G HN 0.605 nan 8.290 nan 0.000 0.543 56 T N -3.580 110.958 114.554 -0.027 0.000 3.148 56 T HA 0.007 4.356 4.350 -0.002 0.000 0.253 56 T C 0.798 175.571 174.700 0.122 0.000 1.134 56 T CA -0.546 61.572 62.100 0.030 0.000 1.051 56 T CB -0.065 68.835 68.868 0.054 0.000 0.959 56 T HN 0.201 nan 8.240 nan 0.000 0.525 57 W N 2.867 124.147 121.300 -0.033 0.000 2.170 57 W HA 0.457 5.116 4.660 -0.002 0.000 0.336 57 W C -0.684 175.800 176.519 -0.058 0.000 1.283 57 W CA -0.922 56.413 57.345 -0.018 0.000 1.224 57 W CB 0.461 29.918 29.460 -0.005 0.000 1.132 57 W HN -0.009 nan 8.180 nan 0.000 0.571 58 D N 4.782 124.798 120.400 -0.640 0.000 2.505 58 D HA 0.086 4.724 4.640 -0.002 0.000 0.250 58 D C 0.999 176.473 176.300 -1.376 0.000 1.164 58 D CA -0.345 53.168 54.000 -0.813 0.000 0.870 58 D CB 1.319 41.910 40.800 -0.348 0.000 1.160 58 D HN 0.580 nan 8.370 nan 0.000 0.549 59 K N 2.625 121.996 120.400 -1.715 0.000 2.152 59 K HA -0.205 4.114 4.320 -0.002 0.000 0.206 59 K C 0.975 177.123 176.600 -0.754 0.000 1.048 59 K CA 1.281 56.638 56.287 -1.549 0.000 0.933 59 K CB -0.277 31.539 32.500 -1.140 0.000 0.721 59 K HN 0.437 nan 8.250 nan 0.000 0.447 60 H N 1.575 120.390 119.070 -0.425 0.000 2.352 60 H HA -0.104 4.450 4.556 -0.002 0.000 0.299 60 H C 0.963 176.182 175.328 -0.183 0.000 1.097 60 H CA 1.680 57.584 56.048 -0.240 0.000 1.311 60 H CB -0.014 29.631 29.762 -0.196 0.000 1.377 60 H HN 0.649 nan 8.280 nan 0.000 0.504 61 D N -1.576 118.768 120.400 -0.093 0.000 2.500 61 D HA -0.014 4.625 4.640 -0.002 0.000 0.217 61 D C -0.268 175.988 176.300 -0.074 0.000 1.159 61 D CA -0.187 53.773 54.000 -0.066 0.000 0.828 61 D CB -0.838 39.938 40.800 -0.040 0.000 1.039 61 D HN 0.423 nan 8.370 nan 0.000 0.512 62 N N -0.076 118.551 118.700 -0.122 0.000 2.725 62 N HA -0.185 4.554 4.740 -0.002 0.000 0.251 62 N C -0.972 174.634 175.510 0.160 0.000 1.031 62 N CA 0.495 53.587 53.050 0.071 0.000 0.720 62 N CB -0.857 37.689 38.487 0.098 0.000 0.930 62 N HN 0.145 nan 8.380 nan 0.000 0.543 63 T N 0.150 114.765 114.554 0.101 0.000 2.934 63 T HA 0.647 4.995 4.350 -0.002 0.000 0.283 63 T C 0.750 175.601 174.700 0.252 0.000 1.005 63 T CA 0.536 62.737 62.100 0.168 0.000 1.041 63 T CB 1.515 70.422 68.868 0.066 0.000 1.042 63 T HN 0.751 nan 8.240 nan 0.000 0.505 64 G N 0.647 109.600 108.800 0.254 0.000 2.697 64 G HA2 0.323 4.282 3.960 -0.002 0.000 0.240 64 G HA3 0.323 4.282 3.960 -0.002 0.000 0.240 64 G C 0.265 175.370 174.900 0.341 0.000 1.346 64 G CA -0.345 44.908 45.100 0.255 0.000 0.887 64 G HN 1.986 nan 8.290 nan 0.000 0.569 65 G N -2.897 106.062 108.800 0.265 0.000 2.661 65 G HA2 0.355 4.314 3.960 -0.002 0.000 0.685 65 G HA3 0.355 4.314 3.960 -0.002 0.000 0.685 65 G C 1.189 176.158 174.900 0.115 0.000 1.298 65 G CA 1.076 46.271 45.100 0.158 0.000 0.855 65 G HN 2.472 nan 8.290 nan 0.000 0.560 66 S N -0.934 114.801 115.700 0.058 0.000 2.383 66 S HA -0.136 4.333 4.470 -0.002 0.000 0.227 66 S C 1.985 176.638 174.600 0.089 0.000 1.026 66 S CA 2.058 60.305 58.200 0.078 0.000 0.981 66 S CB -0.558 62.665 63.200 0.038 0.000 0.818 66 S HN 1.575 nan 8.310 nan 0.000 0.472 67 Y N 2.977 123.230 120.300 -0.078 0.000 2.003 67 Y HA -0.277 4.272 4.550 -0.002 0.000 0.261 67 Y C 2.492 178.330 175.900 -0.103 0.000 1.211 67 Y CA 1.950 59.967 58.100 -0.139 0.000 1.098 67 Y CB -1.129 37.170 38.460 -0.269 0.000 0.925 67 Y HN 0.348 nan 8.280 nan 0.000 0.498 68 G N -1.675 107.141 108.800 0.026 0.000 2.598 68 G HA2 0.123 4.082 3.960 -0.002 0.000 0.215 68 G HA3 0.123 4.082 3.960 -0.002 0.000 0.215 68 G C 1.351 176.293 174.900 0.070 0.000 1.131 68 G CA 0.513 45.622 45.100 0.015 0.000 0.785 68 G HN 1.141 nan 8.290 nan 0.000 0.539 69 G N 0.151 109.027 108.800 0.127 0.000 2.258 69 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.274 69 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.274 69 G C 1.313 176.368 174.900 0.259 0.000 1.021 69 G CA 1.634 46.878 45.100 0.239 0.000 0.798 69 G HN 1.189 nan 8.290 nan 0.000 0.507 70 T N -3.324 111.399 114.554 0.281 0.000 2.977 70 T HA -0.165 4.184 4.350 -0.002 0.000 0.271 70 T C 1.840 176.709 174.700 0.282 0.000 1.105 70 T CA 1.565 63.887 62.100 0.369 0.000 1.116 70 T CB -0.229 68.894 68.868 0.424 0.000 0.878 70 T HN 0.797 nan 8.240 nan 0.000 0.509 71 Y N 3.382 123.768 120.300 0.143 0.000 2.465 71 Y HA -0.151 4.398 4.550 -0.002 0.000 0.289 71 Y C 2.423 178.363 175.900 0.068 0.000 1.150 71 Y CA 1.284 59.425 58.100 0.068 0.000 1.293 71 Y CB -0.296 38.095 38.460 -0.115 0.000 0.977 71 Y HN 0.331 nan 8.280 nan 0.000 0.556 72 R N -0.920 119.560 120.500 -0.033 0.000 2.235 72 R HA -0.033 4.306 4.340 -0.002 0.000 0.213 72 R C -0.509 175.515 176.300 -0.459 0.000 1.059 72 R CA 0.250 56.202 56.100 -0.247 0.000 0.997 72 R CB -0.760 29.455 30.300 -0.141 0.000 0.884 72 R HN 0.199 nan 8.270 nan 0.000 0.462 73 F N 2.117 122.031 119.950 -0.059 0.000 2.410 73 F HA 0.277 4.803 4.527 -0.002 0.000 0.348 73 F C 1.584 177.333 175.800 -0.085 0.000 1.106 73 F CA -1.302 56.657 58.000 -0.068 0.000 1.163 73 F CB 1.474 40.472 39.000 -0.005 0.000 1.129 73 F HN -0.213 nan 8.300 nan 0.000 0.516 74 K N 2.718 123.173 120.400 0.092 0.000 2.071 74 K HA -0.317 4.002 4.320 -0.002 0.000 0.217 74 K C 2.050 178.718 176.600 0.113 0.000 1.054 74 K CA 2.310 58.632 56.287 0.059 0.000 0.937 74 K CB -0.118 32.406 32.500 0.040 0.000 0.719 74 K HN 0.663 nan 8.250 nan 0.000 0.454 75 K N 0.257 120.717 120.400 0.100 0.000 2.034 75 K HA -0.284 4.034 4.320 -0.002 0.000 0.214 75 K C 2.212 178.852 176.600 0.068 0.000 1.051 75 K CA 2.286 58.618 56.287 0.076 0.000 0.931 75 K CB -0.211 32.331 32.500 0.070 0.000 0.715 75 K HN 0.408 nan 8.250 nan 0.000 0.446 76 E N -0.612 119.640 120.200 0.088 0.000 2.051 76 E HA -0.166 4.183 4.350 -0.002 0.000 0.189 76 E C 1.918 178.505 176.600 -0.022 0.000 0.979 76 E CA 0.833 57.279 56.400 0.076 0.000 0.803 76 E CB -0.247 29.537 29.700 0.140 0.000 0.761 76 E HN 0.362 nan 8.360 nan 0.000 0.451 77 F N 1.792 121.526 119.950 -0.359 0.000 2.120 77 F HA -0.198 4.328 4.527 -0.002 0.000 0.300 77 F C 1.755 177.386 175.800 -0.283 0.000 1.095 77 F CA 1.637 59.224 58.000 -0.689 0.000 1.249 77 F CB -0.010 38.514 39.000 -0.793 0.000 0.995 77 F HN 0.064 nan 8.300 nan 0.000 0.480 78 N N 0.328 118.982 118.700 -0.076 0.000 2.353 78 N HA -0.075 4.664 4.740 -0.002 0.000 0.185 78 N C -0.233 175.250 175.510 -0.045 0.000 1.098 78 N CA 0.360 53.373 53.050 -0.063 0.000 0.872 78 N CB -0.592 37.920 38.487 0.042 0.000 0.970 78 N HN 0.292 nan 8.380 nan 0.000 0.467 79 D N 2.110 122.496 120.400 -0.024 0.000 2.570 79 D HA -0.042 4.597 4.640 -0.002 0.000 0.243 79 D C -1.582 174.724 176.300 0.010 0.000 1.171 79 D CA -1.209 52.797 54.000 0.011 0.000 0.879 79 D CB 1.124 41.946 40.800 0.036 0.000 1.143 79 D HN 0.049 nan 8.370 nan 0.000 0.511 80 P HA -0.107 nan 4.420 nan 0.000 0.218 80 P C 1.137 178.471 177.300 0.057 0.000 1.146 80 P CA 0.901 64.017 63.100 0.027 0.000 0.813 80 P CB 0.273 31.990 31.700 0.029 0.000 0.778 81 S N -1.240 114.501 115.700 0.067 0.000 2.481 81 S HA -0.027 4.442 4.470 -0.002 0.000 0.231 81 S C 1.286 176.009 174.600 0.204 0.000 0.996 81 S CA 0.773 59.040 58.200 0.111 0.000 0.942 81 S CB -0.651 62.572 63.200 0.039 0.000 0.768 81 S HN 0.209 nan 8.310 nan 0.000 0.520 82 N N 1.629 120.419 118.700 0.150 0.000 2.276 82 N HA 0.292 5.031 4.740 -0.002 0.000 0.212 82 N C -0.075 175.454 175.510 0.030 0.000 1.127 82 N CA -0.055 53.088 53.050 0.155 0.000 0.834 82 N CB 0.228 38.825 38.487 0.183 0.000 1.014 82 N HN 0.281 nan 8.380 nan 0.000 0.491 83 A N -0.506 122.336 122.820 0.036 0.000 2.462 83 A HA 0.496 4.814 4.320 -0.002 0.000 0.243 83 A C 1.450 179.032 177.584 -0.003 0.000 1.076 83 A CA 0.668 52.701 52.037 -0.006 0.000 0.773 83 A CB -0.065 18.946 19.000 0.019 0.000 1.010 83 A HN 0.415 nan 8.150 nan 0.000 0.493 84 G N 0.675 109.458 108.800 -0.029 0.000 2.213 84 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.236 84 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.236 84 G C 0.758 175.651 174.900 -0.012 0.000 0.991 84 G CA 0.403 45.490 45.100 -0.022 0.000 0.629 84 G HN 0.722 nan 8.290 nan 0.000 0.517 85 L N 1.695 122.894 121.223 -0.040 0.000 2.341 85 L HA 0.005 4.344 4.340 -0.002 0.000 0.214 85 L C 3.144 180.052 176.870 0.062 0.000 1.115 85 L CA 1.339 56.153 54.840 -0.044 0.000 0.820 85 L CB -0.311 41.654 42.059 -0.157 0.000 0.944 85 L HN 0.511 nan 8.230 nan 0.000 0.452 86 Q N -0.056 119.777 119.800 0.055 0.000 2.197 86 Q HA -0.240 4.099 4.340 -0.002 0.000 0.207 86 Q C 1.291 177.471 176.000 0.300 0.000 0.984 86 Q CA 1.587 57.510 55.803 0.199 0.000 0.869 86 Q CB -0.839 27.966 28.738 0.112 0.000 0.906 86 Q HN 0.455 nan 8.270 nan 0.000 0.426 87 N N 1.373 120.194 118.700 0.202 0.000 2.166 87 N HA -0.088 4.650 4.740 -0.002 0.000 0.186 87 N C 1.920 177.556 175.510 0.210 0.000 1.019 87 N CA 1.652 54.823 53.050 0.202 0.000 0.856 87 N CB -0.748 37.833 38.487 0.156 0.000 0.993 87 N HN 0.548 nan 8.380 nan 0.000 0.426 88 G N -0.221 108.674 108.800 0.159 0.000 2.402 88 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.216 88 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.216 88 G C 1.391 176.407 174.900 0.193 0.000 1.162 88 G CA 0.174 45.332 45.100 0.096 0.000 0.777 88 G HN 0.329 nan 8.290 nan 0.000 0.539 89 F N 1.410 121.446 119.950 0.143 0.000 2.234 89 F HA 0.113 4.639 4.527 -0.002 0.000 0.299 89 F C 2.507 178.455 175.800 0.246 0.000 1.087 89 F CA 1.421 59.577 58.000 0.261 0.000 1.340 89 F CB 0.123 39.395 39.000 0.454 0.000 1.031 89 F HN 0.036 nan 8.300 nan 0.000 0.500 90 K N -0.865 119.721 120.400 0.311 0.000 2.243 90 K HA -0.103 4.215 4.320 -0.002 0.000 0.201 90 K C 1.897 178.508 176.600 0.017 0.000 1.051 90 K CA 1.064 57.453 56.287 0.171 0.000 0.970 90 K CB -0.450 32.188 32.500 0.231 0.000 0.755 90 K HN 0.342 nan 8.250 nan 0.000 0.465 91 F N 1.352 121.190 119.950 -0.186 0.000 2.293 91 F HA -0.042 4.483 4.527 -0.002 0.000 0.300 91 F C 1.332 176.960 175.800 -0.286 0.000 1.086 91 F CA 1.110 58.889 58.000 -0.369 0.000 1.375 91 F CB 0.059 38.646 39.000 -0.688 0.000 1.045 91 F HN -0.124 nan 8.300 nan 0.000 0.516 92 L N -0.639 120.574 121.223 -0.016 0.000 2.463 92 L HA 0.055 4.394 4.340 -0.002 0.000 0.219 92 L C 2.178 178.919 176.870 -0.215 0.000 1.088 92 L CA 0.244 55.023 54.840 -0.103 0.000 0.849 92 L CB -0.417 41.634 42.059 -0.012 0.000 1.012 92 L HN 0.034 nan 8.230 nan 0.000 0.468 93 E N 0.897 120.929 120.200 -0.279 0.000 2.021 93 E HA -0.243 4.106 4.350 -0.002 0.000 0.200 93 E C -0.660 175.859 176.600 -0.135 0.000 1.015 93 E CA 1.639 57.901 56.400 -0.230 0.000 0.824 93 E CB -1.149 28.443 29.700 -0.181 0.000 0.762 93 E HN 0.344 nan 8.360 nan 0.000 0.454 94 P HA -0.217 nan 4.420 nan 0.000 0.219 94 P C 1.369 178.598 177.300 -0.117 0.000 1.161 94 P CA 1.537 64.550 63.100 -0.145 0.000 0.909 94 P CB -0.139 31.440 31.700 -0.202 0.000 0.793 95 I N -2.374 118.114 120.570 -0.136 0.000 2.493 95 I HA -0.226 3.942 4.170 -0.002 0.000 0.254 95 I C 2.566 178.709 176.117 0.044 0.000 1.160 95 I CA 1.187 62.457 61.300 -0.049 0.000 1.445 95 I CB -0.732 37.183 38.000 -0.141 0.000 1.086 95 I HN 0.092 nan 8.210 nan 0.000 0.433 96 H N 0.929 119.906 119.070 -0.155 0.000 2.428 96 H HA -0.124 4.431 4.556 -0.002 0.000 0.296 96 H C 2.207 177.457 175.328 -0.129 0.000 1.062 96 H CA 0.972 56.912 56.048 -0.181 0.000 1.350 96 H CB 0.396 30.019 29.762 -0.232 0.000 1.403 96 H HN 0.125 nan 8.280 nan 0.000 0.533 97 K N 0.692 121.061 120.400 -0.053 0.000 2.002 97 K HA -0.134 4.185 4.320 -0.002 0.000 0.209 97 K C 2.106 178.648 176.600 -0.097 0.000 1.048 97 K CA 1.460 57.681 56.287 -0.110 0.000 0.930 97 K CB 0.027 32.469 32.500 -0.098 0.000 0.714 97 K HN 0.268 nan 8.250 nan 0.000 0.438 98 E N -1.103 119.048 120.200 -0.082 0.000 2.267 98 E HA -0.119 4.229 4.350 -0.002 0.000 0.197 98 E C -0.611 175.795 176.600 -0.323 0.000 0.998 98 E CA 0.741 57.019 56.400 -0.204 0.000 0.830 98 E CB 0.216 29.806 29.700 -0.182 0.000 0.751 98 E HN 0.120 nan 8.360 nan 0.000 0.491 99 F N -0.780 119.092 119.950 -0.130 0.000 3.094 99 F HA 0.222 4.748 4.527 -0.002 0.000 0.385 99 F C -2.057 173.490 175.800 -0.423 0.000 1.231 99 F CA -1.705 56.161 58.000 -0.224 0.000 1.207 99 F CB 1.856 40.630 39.000 -0.377 0.000 1.703 99 F HN -0.116 nan 8.300 nan 0.000 0.610 100 P HA -0.038 nan 4.420 nan 0.000 0.251 100 P C 1.305 178.550 177.300 -0.092 0.000 1.223 100 P CA 0.620 63.609 63.100 -0.184 0.000 0.796 100 P CB 0.033 31.651 31.700 -0.136 0.000 1.068 101 W N -0.242 121.099 121.300 0.067 0.000 2.436 101 W HA 0.147 4.805 4.660 -0.002 0.000 0.284 101 W C 0.742 177.341 176.519 0.133 0.000 1.225 101 W CA -0.389 57.001 57.345 0.074 0.000 1.271 101 W CB -1.525 27.969 29.460 0.056 0.000 1.114 101 W HN -0.201 nan 8.180 nan 0.000 0.559 102 I N 4.036 124.285 120.570 -0.534 0.000 2.648 102 I HA -0.069 4.099 4.170 -0.002 0.000 0.284 102 I C 1.205 177.301 176.117 -0.035 0.000 1.153 102 I CA 0.220 61.308 61.300 -0.354 0.000 1.426 102 I CB 0.860 38.409 38.000 -0.751 0.000 1.381 102 I HN -0.088 nan 8.210 nan 0.000 0.571 103 S N 4.318 120.021 115.700 0.004 0.000 2.584 103 S HA 0.105 4.574 4.470 -0.002 0.000 0.270 103 S C 1.115 175.561 174.600 -0.257 0.000 1.346 103 S CA -0.418 57.751 58.200 -0.051 0.000 1.018 103 S CB 1.489 64.660 63.200 -0.049 0.000 0.899 103 S HN 0.717 nan 8.310 nan 0.000 0.542 104 S N 2.318 117.830 115.700 -0.313 0.000 2.359 104 S HA -0.055 4.414 4.470 -0.002 0.000 0.224 104 S C 2.158 176.325 174.600 -0.722 0.000 1.035 104 S CA 1.327 59.093 58.200 -0.724 0.000 1.018 104 S CB -1.244 61.649 63.200 -0.511 0.000 0.876 104 S HN 0.975 nan 8.310 nan 0.000 0.448 105 G N 1.605 110.248 108.800 -0.262 0.000 2.422 105 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 105 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 105 G C 1.023 175.926 174.900 0.005 0.000 1.146 105 G CA 1.035 46.109 45.100 -0.043 0.000 0.769 105 G HN 0.376 nan 8.290 nan 0.000 0.547 106 D N -0.172 120.215 120.400 -0.021 0.000 2.117 106 D HA -0.055 4.584 4.640 -0.002 0.000 0.198 106 D C 2.369 178.741 176.300 0.119 0.000 0.982 106 D CA 0.327 54.478 54.000 0.252 0.000 0.828 106 D CB -0.280 40.698 40.800 0.297 0.000 0.967 106 D HN 0.215 nan 8.370 nan 0.000 0.464 107 L N 0.111 121.204 121.223 -0.217 0.000 1.976 107 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 107 L C 1.974 178.743 176.870 -0.167 0.000 1.071 107 L CA 1.653 56.275 54.840 -0.363 0.000 0.746 107 L CB -0.850 40.776 42.059 -0.721 0.000 0.890 107 L HN -0.093 nan 8.230 nan 0.000 0.432 108 F N 0.102 119.996 119.950 -0.093 0.000 2.161 108 F HA -0.183 4.343 4.527 -0.002 0.000 0.300 108 F C 2.782 178.579 175.800 -0.006 0.000 1.089 108 F CA 1.267 59.236 58.000 -0.051 0.000 1.282 108 F CB -1.746 37.242 39.000 -0.020 0.000 1.010 108 F HN 0.295 nan 8.300 nan 0.000 0.485 109 S N -0.088 115.755 115.700 0.238 0.000 2.387 109 S HA -0.096 4.373 4.470 -0.002 0.000 0.226 109 S C 1.954 176.649 174.600 0.159 0.000 1.026 109 S CA 0.661 58.999 58.200 0.231 0.000 0.972 109 S CB -0.906 62.493 63.200 0.332 0.000 0.814 109 S HN 0.257 nan 8.310 nan 0.000 0.477 110 L N 3.129 124.360 121.223 0.013 0.000 2.046 110 L HA 0.131 4.470 4.340 -0.002 0.000 0.208 110 L C 2.411 179.131 176.870 -0.250 0.000 1.077 110 L CA 1.845 56.451 54.840 -0.390 0.000 0.747 110 L CB -1.635 40.036 42.059 -0.646 0.000 0.896 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 G N -0.825 107.893 108.800 -0.136 0.000 2.599 111 G HA2 -0.344 3.614 3.960 -0.002 0.000 0.219 111 G HA3 -0.344 3.614 3.960 -0.002 0.000 0.219 111 G C 1.527 176.394 174.900 -0.055 0.000 1.193 111 G CA 0.918 45.963 45.100 -0.092 0.000 0.778 111 G HN 0.606 nan 8.290 nan 0.000 0.589 112 G N 0.055 108.896 108.800 0.068 0.000 2.421 112 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.216 112 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.216 112 G C 1.824 176.873 174.900 0.247 0.000 1.171 112 G CA 1.297 46.526 45.100 0.216 0.000 0.775 112 G HN 0.362 nan 8.290 nan 0.000 0.543 113 V N 1.203 121.246 119.914 0.215 0.000 2.282 113 V HA -0.246 3.872 4.120 -0.002 0.000 0.249 113 V C 3.192 179.291 176.094 0.008 0.000 1.057 113 V CA 2.528 64.941 62.300 0.189 0.000 1.032 113 V CB -1.025 30.887 31.823 0.147 0.000 0.645 113 V HN 0.431 nan 8.190 nan 0.000 0.447 114 T N 0.175 114.593 114.554 -0.227 0.000 2.737 114 T HA -0.130 4.219 4.350 -0.002 0.000 0.265 114 T C 2.074 176.595 174.700 -0.297 0.000 1.038 114 T CA 1.527 63.307 62.100 -0.532 0.000 1.144 114 T CB -0.490 67.884 68.868 -0.823 0.000 0.866 114 T HN 0.583 nan 8.240 nan 0.000 0.434 115 A N 1.170 123.878 122.820 -0.188 0.000 1.908 115 A HA -0.079 4.239 4.320 -0.002 0.000 0.218 115 A C 2.600 180.103 177.584 -0.135 0.000 1.181 115 A CA 1.559 53.520 52.037 -0.128 0.000 0.627 115 A CB -1.107 17.838 19.000 -0.092 0.000 0.818 115 A HN 0.358 nan 8.150 nan 0.000 0.445 116 V N -0.046 119.765 119.914 -0.173 0.000 2.295 116 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 116 V C 2.660 178.564 176.094 -0.317 0.000 1.049 116 V CA 2.240 64.314 62.300 -0.376 0.000 1.024 116 V CB -1.003 30.495 31.823 -0.541 0.000 0.648 116 V HN 0.631 nan 8.190 nan 0.000 0.447 117 Q N -0.544 119.165 119.800 -0.153 0.000 2.050 117 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 117 Q C 2.314 178.315 176.000 0.001 0.000 0.980 117 Q CA 1.330 57.113 55.803 -0.034 0.000 0.840 117 Q CB -0.232 28.608 28.738 0.170 0.000 0.898 117 Q HN 0.547 nan 8.270 nan 0.000 0.424 118 E N 0.206 120.406 120.200 -0.001 0.000 2.338 118 E HA -0.076 4.272 4.350 -0.002 0.000 0.197 118 E C 1.382 177.988 176.600 0.011 0.000 1.007 118 E CA 0.906 57.318 56.400 0.020 0.000 0.849 118 E CB 0.039 29.728 29.700 -0.019 0.000 0.774 118 E HN 0.427 nan 8.360 nan 0.000 0.506 119 M N -0.562 119.022 119.600 -0.026 0.000 2.453 119 M HA 0.061 4.540 4.480 -0.002 0.000 0.239 119 M C -0.282 176.035 176.300 0.028 0.000 1.151 119 M CA 0.214 55.518 55.300 0.006 0.000 0.989 119 M CB 0.332 32.943 32.600 0.020 0.000 1.548 119 M HN -0.124 nan 8.290 nan 0.000 0.479 120 Q N -1.102 118.700 119.800 0.003 0.000 2.488 120 Q HA -0.098 4.240 4.340 -0.002 0.000 0.260 120 Q C 0.361 176.369 176.000 0.013 0.000 0.842 120 Q CA 0.243 56.075 55.803 0.048 0.000 1.161 120 Q CB -2.043 26.766 28.738 0.118 0.000 1.348 120 Q HN 0.716 nan 8.270 nan 0.000 0.639 121 G N 0.947 109.593 108.800 -0.257 0.000 2.621 121 G HA2 0.546 4.505 3.960 -0.002 0.000 0.271 121 G HA3 0.546 4.505 3.960 -0.002 0.000 0.271 121 G C -2.056 172.491 174.900 -0.587 0.000 1.236 121 G CA -0.613 44.002 45.100 -0.808 0.000 0.958 121 G HN 0.075 nan 8.290 nan 0.000 0.512 122 P HA 0.248 nan 4.420 nan 0.000 0.277 122 P C -0.772 176.397 177.300 -0.219 0.000 1.271 122 P CA -0.447 62.443 63.100 -0.350 0.000 0.795 122 P CB 1.102 32.558 31.700 -0.408 0.000 1.101 123 K N 0.886 121.249 120.400 -0.063 0.000 2.174 123 K HA 0.414 4.732 4.320 -0.002 0.000 0.275 123 K C -0.033 176.588 176.600 0.035 0.000 1.015 123 K CA -0.589 55.705 56.287 0.012 0.000 0.933 123 K CB 0.613 33.136 32.500 0.037 0.000 1.025 123 K HN 0.419 nan 8.250 nan 0.000 0.463 124 I N 4.879 125.511 120.570 0.104 0.000 2.382 124 I HA 0.250 4.419 4.170 -0.002 0.000 0.285 124 I C -2.191 174.029 176.117 0.172 0.000 1.007 124 I CA -2.850 58.540 61.300 0.149 0.000 1.142 124 I CB 0.881 39.032 38.000 0.252 0.000 1.289 124 I HN 0.163 nan 8.210 nan 0.000 0.453 125 P HA 0.010 nan 4.420 nan 0.000 0.270 125 P C -0.982 176.414 177.300 0.161 0.000 1.221 125 P CA 0.272 63.407 63.100 0.058 0.000 0.788 125 P CB 0.656 32.334 31.700 -0.037 0.000 0.904 126 W N 1.258 122.475 121.300 -0.138 0.000 3.248 126 W HA 0.480 5.138 4.660 -0.002 0.000 0.311 126 W C -1.498 174.845 176.519 -0.293 0.000 1.258 126 W CA -0.476 56.808 57.345 -0.102 0.000 1.191 126 W CB 1.518 31.069 29.460 0.153 0.000 1.389 126 W HN 0.238 nan 8.180 nan 0.000 0.561 127 R N 3.069 122.832 120.500 -1.227 0.000 2.725 127 R HA 0.706 5.045 4.340 -0.002 0.000 0.277 127 R C -0.508 174.855 176.300 -1.561 0.000 0.987 127 R CA -0.796 54.596 56.100 -1.179 0.000 0.901 127 R CB 1.323 31.067 30.300 -0.927 0.000 1.207 127 R HN 0.650 nan 8.270 nan 0.000 0.463 128 C N -1.190 117.478 119.300 -1.053 0.000 2.380 128 C HA 0.967 5.426 4.460 -0.002 0.000 0.393 128 C C 1.302 176.137 174.990 -0.257 0.000 1.284 128 C CA 0.458 59.020 59.018 -0.761 0.000 2.033 128 C CB 0.740 28.137 27.740 -0.570 0.000 2.165 128 C HN 1.074 nan 8.230 nan 0.000 0.540 129 G N 0.075 108.828 108.800 -0.078 0.000 2.229 129 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.189 129 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.189 129 G C 0.025 174.882 174.900 -0.072 0.000 1.000 129 G CA -0.280 44.817 45.100 -0.005 0.000 0.663 129 G HN 0.954 nan 8.290 nan 0.000 0.493 130 R N 0.213 120.621 120.500 -0.154 0.000 2.590 130 R HA 0.457 4.795 4.340 -0.002 0.000 0.274 130 R C -0.265 175.758 176.300 -0.462 0.000 1.061 130 R CA 0.082 55.943 56.100 -0.399 0.000 1.081 130 R CB 1.300 31.442 30.300 -0.263 0.000 0.984 130 R HN 0.081 nan 8.270 nan 0.000 0.448 131 V N 3.294 122.697 119.914 -0.852 0.000 2.409 131 V HA 0.070 4.189 4.120 -0.002 0.000 0.291 131 V C -0.228 175.647 176.094 -0.365 0.000 1.020 131 V CA -0.911 61.121 62.300 -0.447 0.000 0.848 131 V CB 1.664 33.331 31.823 -0.260 0.000 0.990 131 V HN 0.672 nan 8.190 nan 0.000 0.430 132 D N 2.550 122.860 120.400 -0.150 0.000 2.478 132 D HA 0.212 4.851 4.640 -0.002 0.000 0.234 132 D C 0.232 176.546 176.300 0.023 0.000 1.154 132 D CA 0.925 54.897 54.000 -0.047 0.000 0.874 132 D CB 0.756 41.559 40.800 0.005 0.000 1.198 132 D HN 0.569 nan 8.370 nan 0.000 0.455 133 T N 1.351 115.979 114.554 0.123 0.000 2.907 133 T HA 0.497 4.846 4.350 -0.002 0.000 0.292 133 T C -2.491 172.379 174.700 0.284 0.000 1.043 133 T CA -1.488 60.718 62.100 0.178 0.000 1.003 133 T CB 1.822 70.787 68.868 0.162 0.000 1.084 133 T HN 0.093 nan 8.240 nan 0.000 0.483 134 P HA 0.129 nan 4.420 nan 0.000 0.270 134 P C 0.619 177.815 177.300 -0.172 0.000 1.223 134 P CA -0.069 63.076 63.100 0.075 0.000 0.785 134 P CB 0.453 32.168 31.700 0.025 0.000 0.923 135 E N 1.417 121.206 120.200 -0.685 0.000 2.265 135 E HA -0.257 4.091 4.350 -0.002 0.000 0.196 135 E C 0.898 177.155 176.600 -0.572 0.000 0.996 135 E CA 1.423 56.963 56.400 -1.433 0.000 0.832 135 E CB -0.665 28.169 29.700 -1.443 0.000 0.756 135 E HN 0.461 nan 8.360 nan 0.000 0.491 136 D N 1.195 121.418 120.400 -0.296 0.000 2.218 136 D HA -0.196 4.443 4.640 -0.002 0.000 0.204 136 D C 1.814 178.068 176.300 -0.076 0.000 0.976 136 D CA 1.739 55.654 54.000 -0.142 0.000 0.853 136 D CB -0.613 40.138 40.800 -0.082 0.000 0.939 136 D HN 0.415 nan 8.370 nan 0.000 0.481 137 T N -1.683 112.843 114.554 -0.046 0.000 3.160 137 T HA -0.009 4.340 4.350 -0.002 0.000 0.257 137 T C 0.754 175.501 174.700 0.079 0.000 1.147 137 T CA -0.112 62.016 62.100 0.048 0.000 1.064 137 T CB -0.803 68.132 68.868 0.113 0.000 0.949 137 T HN -0.043 nan 8.240 nan 0.000 0.526 138 T N 4.726 119.307 114.554 0.045 0.000 2.817 138 T HA 0.288 4.637 4.350 -0.002 0.000 0.295 138 T C -2.398 172.353 174.700 0.085 0.000 0.958 138 T CA -0.921 61.249 62.100 0.117 0.000 1.157 138 T CB 0.651 69.591 68.868 0.120 0.000 0.898 138 T HN 0.262 nan 8.240 nan 0.000 0.536 139 P HA 0.142 nan 4.420 nan 0.000 0.272 139 P C -0.097 177.241 177.300 0.063 0.000 1.230 139 P CA -0.482 62.666 63.100 0.080 0.000 0.788 139 P CB 0.525 32.279 31.700 0.091 0.000 0.949 140 D N 1.265 121.692 120.400 0.046 0.000 2.344 140 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 140 D C 0.076 176.400 176.300 0.040 0.000 1.134 140 D CA -0.072 53.951 54.000 0.038 0.000 0.930 140 D CB 0.388 41.205 40.800 0.028 0.000 1.175 140 D HN 0.326 nan 8.370 nan 0.000 0.437 141 N N -0.115 118.608 118.700 0.038 0.000 2.416 141 N HA 0.245 4.984 4.740 -0.002 0.000 0.246 141 N C 1.298 176.830 175.510 0.036 0.000 1.260 141 N CA 0.555 53.627 53.050 0.035 0.000 0.897 141 N CB 0.708 39.215 38.487 0.033 0.000 1.110 141 N HN 0.767 nan 8.380 nan 0.000 0.439 142 G N 0.389 109.212 108.800 0.038 0.000 2.184 142 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.206 142 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.206 142 G C 0.807 175.751 174.900 0.073 0.000 0.995 142 G CA -0.134 44.998 45.100 0.054 0.000 0.651 142 G HN 0.558 nan 8.290 nan 0.000 0.511 143 R N -0.263 120.273 120.500 0.059 0.000 2.297 143 R HA 0.357 4.695 4.340 -0.002 0.000 0.197 143 R C 0.901 177.309 176.300 0.180 0.000 0.943 143 R CA 0.179 56.336 56.100 0.094 0.000 1.038 143 R CB 0.168 30.492 30.300 0.040 0.000 0.957 143 R HN 0.383 nan 8.270 nan 0.000 0.484 144 L N 2.448 123.700 121.223 0.048 0.000 2.360 144 L HA 0.353 4.691 4.340 -0.002 0.000 0.271 144 L C -1.765 175.028 176.870 -0.129 0.000 1.057 144 L CA -2.413 52.374 54.840 -0.089 0.000 0.803 144 L CB 0.604 42.448 42.059 -0.358 0.000 1.207 144 L HN -0.124 nan 8.230 nan 0.000 0.445 145 P HA 0.006 nan 4.420 nan 0.000 0.271 145 P C -1.390 175.865 177.300 -0.076 0.000 1.244 145 P CA -0.154 62.667 63.100 -0.465 0.000 0.793 145 P CB 0.850 32.087 31.700 -0.771 0.000 0.984 146 D N -1.013 119.374 120.400 -0.021 0.000 2.646 146 D HA 0.372 5.011 4.640 -0.002 0.000 0.245 146 D C 0.200 176.450 176.300 -0.084 0.000 1.099 146 D CA -0.806 53.157 54.000 -0.062 0.000 0.849 146 D CB 2.104 42.838 40.800 -0.110 0.000 1.448 146 D HN 0.267 nan 8.370 nan 0.000 0.489 147 A N 2.819 125.638 122.820 -0.002 0.000 2.218 147 A HA 0.000 4.319 4.320 -0.002 0.000 0.209 147 A C 1.098 178.660 177.584 -0.036 0.000 1.168 147 A CA 0.253 52.268 52.037 -0.037 0.000 0.804 147 A CB 0.041 18.943 19.000 -0.165 0.000 0.834 147 A HN 0.456 nan 8.150 nan 0.000 0.482 148 D N 0.370 120.772 120.400 0.003 0.000 2.881 148 D HA 0.146 4.784 4.640 -0.002 0.000 0.240 148 D C 0.306 176.586 176.300 -0.033 0.000 1.249 148 D CA 0.208 54.237 54.000 0.048 0.000 0.839 148 D CB -0.044 40.816 40.800 0.099 0.000 1.042 148 D HN 0.135 nan 8.370 nan 0.000 0.475 149 K N 0.062 120.419 120.400 -0.070 0.000 2.208 149 K HA 0.452 4.771 4.320 -0.002 0.000 0.240 149 K C -0.054 176.606 176.600 0.100 0.000 1.088 149 K CA -0.704 55.540 56.287 -0.071 0.000 0.902 149 K CB 0.384 32.683 32.500 -0.336 0.000 1.355 149 K HN 0.084 nan 8.250 nan 0.000 0.526 150 D N -1.927 118.577 120.400 0.173 0.000 2.585 150 D HA 0.413 5.052 4.640 -0.002 0.000 0.254 150 D C 0.666 177.134 176.300 0.280 0.000 1.067 150 D CA -0.661 53.468 54.000 0.215 0.000 1.090 150 D CB 0.650 41.560 40.800 0.183 0.000 1.408 150 D HN 0.319 nan 8.370 nan 0.000 0.554 151 A N 0.021 123.000 122.820 0.265 0.000 1.958 151 A HA -0.050 4.269 4.320 -0.002 0.000 0.221 151 A C 1.989 179.763 177.584 0.316 0.000 1.178 151 A CA 2.509 54.755 52.037 0.349 0.000 0.642 151 A CB -1.533 17.650 19.000 0.305 0.000 0.816 151 A HN 0.699 nan 8.150 nan 0.000 0.453 152 G N -2.496 106.442 108.800 0.229 0.000 2.448 152 G HA2 -0.149 3.809 3.960 -0.002 0.000 0.218 152 G HA3 -0.149 3.809 3.960 -0.002 0.000 0.218 152 G C 1.456 176.506 174.900 0.249 0.000 1.135 152 G CA 1.068 46.281 45.100 0.188 0.000 0.784 152 G HN 0.641 nan 8.290 nan 0.000 0.543 153 Y N 1.084 121.494 120.300 0.182 0.000 2.200 153 Y HA -0.064 4.485 4.550 -0.002 0.000 0.290 153 Y C 2.672 178.739 175.900 0.278 0.000 1.137 153 Y CA 1.379 59.596 58.100 0.196 0.000 1.163 153 Y CB -0.143 38.412 38.460 0.158 0.000 0.988 153 Y HN 0.026 nan 8.280 nan 0.000 0.518 154 V N 1.412 121.578 119.914 0.420 0.000 2.233 154 V HA -0.352 3.767 4.120 -0.002 0.000 0.247 154 V C 2.566 178.976 176.094 0.526 0.000 1.050 154 V CA 2.484 65.072 62.300 0.481 0.000 1.010 154 V CB -0.830 31.267 31.823 0.458 0.000 0.637 154 V HN 0.420 nan 8.190 nan 0.000 0.444 155 R N -0.142 120.635 120.500 0.462 0.000 2.105 155 R HA -0.178 4.160 4.340 -0.002 0.000 0.239 155 R C 2.204 178.662 176.300 0.263 0.000 1.135 155 R CA 2.236 58.567 56.100 0.384 0.000 0.967 155 R CB -0.448 29.993 30.300 0.235 0.000 0.861 155 R HN 0.634 nan 8.270 nan 0.000 0.442 156 T N 0.385 115.038 114.554 0.164 0.000 2.809 156 T HA -0.103 4.245 4.350 -0.002 0.000 0.260 156 T C 1.386 176.085 174.700 -0.002 0.000 1.039 156 T CA 1.077 63.215 62.100 0.064 0.000 1.141 156 T CB -0.478 68.400 68.868 0.017 0.000 0.869 156 T HN 0.287 nan 8.240 nan 0.000 0.437 157 F N 1.571 121.397 119.950 -0.206 0.000 2.115 157 F HA -0.149 4.376 4.527 -0.002 0.000 0.300 157 F C 1.605 177.323 175.800 -0.136 0.000 1.092 157 F CA 1.243 59.056 58.000 -0.312 0.000 1.245 157 F CB -0.573 38.112 39.000 -0.526 0.000 0.995 157 F HN 0.079 nan 8.300 nan 0.000 0.481 158 F N 0.523 120.498 119.950 0.042 0.000 2.558 158 F HA -0.035 4.490 4.527 -0.002 0.000 0.298 158 F C 2.330 178.100 175.800 -0.050 0.000 1.119 158 F CA 0.880 58.894 58.000 0.024 0.000 1.451 158 F CB -0.653 38.474 39.000 0.210 0.000 1.091 158 F HN 0.050 nan 8.300 nan 0.000 0.563 159 Q N -0.261 119.604 119.800 0.108 0.000 2.364 159 Q HA -0.176 4.163 4.340 -0.002 0.000 0.209 159 Q C 2.160 178.119 176.000 -0.069 0.000 0.977 159 Q CA 0.708 56.539 55.803 0.047 0.000 0.885 159 Q CB -0.220 28.540 28.738 0.038 0.000 0.941 159 Q HN 0.384 nan 8.270 nan 0.000 0.464 160 R N 0.556 120.939 120.500 -0.194 0.000 2.236 160 R HA -0.003 4.335 4.340 -0.002 0.000 0.208 160 R C 1.323 177.418 176.300 -0.342 0.000 1.036 160 R CA 0.494 56.394 56.100 -0.334 0.000 1.001 160 R CB 0.253 30.302 30.300 -0.418 0.000 0.896 160 R HN 0.252 nan 8.270 nan 0.000 0.464 161 L N -0.331 120.845 121.223 -0.078 0.000 2.693 161 L HA 0.148 4.486 4.340 -0.002 0.000 0.235 161 L C 0.318 177.428 176.870 0.399 0.000 1.127 161 L CA -0.008 55.003 54.840 0.284 0.000 0.914 161 L CB -0.055 42.220 42.059 0.359 0.000 1.193 161 L HN 0.327 nan 8.230 nan 0.000 0.502 162 N N 0.986 119.804 118.700 0.196 0.000 2.780 162 N HA -0.145 4.594 4.740 -0.002 0.000 0.248 162 N C -0.308 175.303 175.510 0.168 0.000 1.102 162 N CA 0.024 53.181 53.050 0.178 0.000 0.697 162 N CB -0.140 38.516 38.487 0.281 0.000 1.028 162 N HN 0.120 nan 8.380 nan 0.000 0.554 163 M N 1.389 121.100 119.600 0.185 0.000 2.336 163 M HA 0.273 4.751 4.480 -0.002 0.000 0.342 163 M C 0.561 176.920 176.300 0.097 0.000 1.128 163 M CA -0.469 54.909 55.300 0.131 0.000 1.016 163 M CB 1.326 34.010 32.600 0.141 0.000 1.665 163 M HN 0.251 nan 8.290 nan 0.000 0.445 164 N N 0.963 119.701 118.700 0.063 0.000 2.495 164 N HA 0.221 4.959 4.740 -0.002 0.000 0.294 164 N C 0.133 175.690 175.510 0.079 0.000 1.276 164 N CA -0.290 52.803 53.050 0.071 0.000 0.973 164 N CB 0.338 38.858 38.487 0.055 0.000 1.143 164 N HN 0.379 nan 8.380 nan 0.000 0.589 165 D N -0.766 119.704 120.400 0.117 0.000 2.123 165 D HA -0.141 4.497 4.640 -0.002 0.000 0.196 165 D C 1.758 178.147 176.300 0.149 0.000 0.992 165 D CA 1.382 55.507 54.000 0.209 0.000 0.833 165 D CB -0.071 40.815 40.800 0.143 0.000 0.954 165 D HN 0.558 nan 8.370 nan 0.000 0.455 166 R N 0.493 121.048 120.500 0.091 0.000 2.062 166 R HA -0.085 4.253 4.340 -0.002 0.000 0.231 166 R C 2.028 178.395 176.300 0.112 0.000 1.136 166 R CA 1.252 57.409 56.100 0.095 0.000 0.948 166 R CB 0.005 30.355 30.300 0.083 0.000 0.845 166 R HN 0.191 nan 8.270 nan 0.000 0.430 167 E N -0.159 120.072 120.200 0.051 0.000 2.160 167 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 167 E C 1.928 178.454 176.600 -0.123 0.000 0.991 167 E CA 1.515 57.908 56.400 -0.012 0.000 0.810 167 E CB -0.069 29.617 29.700 -0.024 0.000 0.742 167 E HN 0.309 nan 8.360 nan 0.000 0.466 168 V N -0.411 119.386 119.914 -0.195 0.000 2.407 168 V HA -0.145 3.974 4.120 -0.002 0.000 0.245 168 V C 2.061 177.967 176.094 -0.314 0.000 1.041 168 V CA 1.213 63.224 62.300 -0.481 0.000 1.040 168 V CB -0.064 31.299 31.823 -0.767 0.000 0.671 168 V HN 0.090 nan 8.190 nan 0.000 0.455 169 V N 1.452 121.285 119.914 -0.135 0.000 2.407 169 V HA -0.141 3.977 4.120 -0.002 0.000 0.248 169 V C 3.086 179.350 176.094 0.284 0.000 1.055 169 V CA 2.052 64.373 62.300 0.035 0.000 1.049 169 V CB -1.654 30.213 31.823 0.073 0.000 0.662 169 V HN 0.685 nan 8.190 nan 0.000 0.455 170 A N 0.446 123.456 122.820 0.317 0.000 1.841 170 A HA -0.178 4.141 4.320 -0.002 0.000 0.216 170 A C 2.221 180.006 177.584 0.334 0.000 1.199 170 A CA 2.037 54.302 52.037 0.379 0.000 0.621 170 A CB -0.736 18.391 19.000 0.211 0.000 0.835 170 A HN 0.472 nan 8.150 nan 0.000 0.445 171 L N -1.824 119.417 121.223 0.031 0.000 2.081 171 L HA -0.246 4.093 4.340 -0.002 0.000 0.212 171 L C 2.752 179.509 176.870 -0.187 0.000 1.080 171 L CA 1.861 56.654 54.840 -0.078 0.000 0.754 171 L CB -0.464 41.443 42.059 -0.253 0.000 0.893 171 L HN 0.426 nan 8.230 nan 0.000 0.433 172 M N 0.177 119.597 119.600 -0.299 0.000 2.446 172 M HA -0.072 4.407 4.480 -0.002 0.000 0.263 172 M C 1.975 177.714 176.300 -0.935 0.000 1.066 172 M CA 1.312 56.228 55.300 -0.640 0.000 1.087 172 M CB -0.604 31.698 32.600 -0.496 0.000 1.406 172 M HN 0.197 nan 8.290 nan 0.000 0.459 173 G N -0.653 107.900 108.800 -0.412 0.000 2.485 173 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.221 173 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.221 173 G C 1.526 176.004 174.900 -0.703 0.000 1.115 173 G CA 0.836 45.602 45.100 -0.557 0.000 0.751 173 G HN 0.627 nan 8.290 nan 0.000 0.567 174 A N 0.050 122.554 122.820 -0.526 0.000 2.194 174 A HA -0.106 4.213 4.320 -0.002 0.000 0.220 174 A C 1.788 178.978 177.584 -0.657 0.000 1.162 174 A CA 1.362 53.104 52.037 -0.492 0.000 0.674 174 A CB -0.733 18.126 19.000 -0.236 0.000 0.789 174 A HN 0.647 nan 8.150 nan 0.000 0.470 175 H N -1.173 117.214 119.070 -1.139 0.000 2.553 175 H HA 0.234 4.788 4.556 -0.002 0.000 0.269 175 H C 2.100 176.818 175.328 -1.017 0.000 1.011 175 H CA 0.010 55.117 56.048 -1.568 0.000 1.150 175 H CB 0.170 28.507 29.762 -2.374 0.000 1.339 175 H HN 0.599 nan 8.280 nan 0.000 0.604 176 A N 0.712 123.206 122.820 -0.543 0.000 2.015 176 A HA -0.018 4.301 4.320 -0.002 0.000 0.219 176 A C 0.937 178.462 177.584 -0.097 0.000 1.163 176 A CA 0.529 52.427 52.037 -0.232 0.000 0.646 176 A CB -0.051 18.753 19.000 -0.326 0.000 0.806 176 A HN 0.230 nan 8.150 nan 0.000 0.448 177 L N -0.821 120.321 121.223 -0.136 0.000 2.325 177 L HA 0.563 4.901 4.340 -0.002 0.000 0.279 177 L C 1.144 178.096 176.870 0.135 0.000 1.054 177 L CA 0.136 54.977 54.840 0.002 0.000 0.804 177 L CB 0.883 42.926 42.059 -0.026 0.000 1.200 177 L HN 0.586 nan 8.230 nan 0.000 0.436 178 G N 2.817 111.715 108.800 0.163 0.000 2.598 178 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.244 178 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.244 178 G C -0.791 174.263 174.900 0.256 0.000 1.302 178 G CA 0.233 45.456 45.100 0.205 0.000 0.903 178 G HN 0.980 nan 8.290 nan 0.000 0.575 179 K N -2.170 118.332 120.400 0.170 0.000 2.556 179 K HA 0.741 5.060 4.320 -0.002 0.000 0.289 179 K C -0.403 175.966 176.600 -0.385 0.000 1.040 179 K CA -0.235 55.958 56.287 -0.157 0.000 0.894 179 K CB 1.185 33.533 32.500 -0.253 0.000 1.547 179 K HN 1.391 nan 8.250 nan 0.000 0.417 180 T N -1.045 113.141 114.554 -0.613 0.000 2.907 180 T HA 0.411 4.759 4.350 -0.002 0.000 0.284 180 T C -0.738 173.609 174.700 -0.587 0.000 1.004 180 T CA -0.584 61.270 62.100 -0.410 0.000 1.063 180 T CB 0.577 69.273 68.868 -0.286 0.000 0.992 180 T HN 0.576 nan 8.240 nan 0.000 0.483 181 H N 1.666 120.724 119.070 -0.020 0.000 2.504 181 H HA 0.399 4.954 4.556 -0.002 0.000 0.322 181 H C 0.838 176.162 175.328 -0.008 0.000 1.055 181 H CA -0.851 55.184 56.048 -0.021 0.000 1.231 181 H CB 1.637 31.393 29.762 -0.010 0.000 1.417 181 H HN 0.501 nan 8.280 nan 0.000 0.472 182 L N 2.450 123.696 121.223 0.039 0.000 2.042 182 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 182 L C 1.406 178.290 176.870 0.022 0.000 1.076 182 L CA 1.737 56.580 54.840 0.004 0.000 0.749 182 L CB -0.009 42.031 42.059 -0.031 0.000 0.893 182 L HN 0.462 nan 8.230 nan 0.000 0.432 183 K N -0.432 119.997 120.400 0.048 0.000 2.442 183 K HA -0.016 4.303 4.320 -0.002 0.000 0.198 183 K C 1.617 178.245 176.600 0.047 0.000 1.042 183 K CA 0.641 56.948 56.287 0.033 0.000 0.958 183 K CB -0.347 32.169 32.500 0.027 0.000 0.766 183 K HN 0.327 nan 8.250 nan 0.000 0.474 184 N N -0.996 117.758 118.700 0.089 0.000 2.508 184 N HA -0.003 4.736 4.740 -0.002 0.000 0.186 184 N C 1.086 176.653 175.510 0.096 0.000 1.034 184 N CA 1.368 54.472 53.050 0.090 0.000 0.885 184 N CB 0.392 38.962 38.487 0.138 0.000 1.135 184 N HN 0.217 nan 8.380 nan 0.000 0.435 185 S N -2.064 113.710 115.700 0.124 0.000 2.632 185 S HA 0.392 4.861 4.470 -0.002 0.000 0.237 185 S C 1.155 175.801 174.600 0.076 0.000 1.037 185 S CA 0.411 58.708 58.200 0.161 0.000 1.009 185 S CB 1.203 64.571 63.200 0.280 0.000 0.974 185 S HN 0.344 nan 8.310 nan 0.000 0.544 186 G N 0.416 109.191 108.800 -0.042 0.000 2.141 186 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.242 186 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.242 186 G C -0.318 174.267 174.900 -0.526 0.000 0.982 186 G CA 0.207 45.139 45.100 -0.280 0.000 0.662 186 G HN 0.568 nan 8.290 nan 0.000 0.527 187 Y N -0.705 119.570 120.300 -0.043 0.000 2.512 187 Y HA 0.773 5.321 4.550 -0.002 0.000 0.348 187 Y C -0.064 175.757 175.900 -0.132 0.000 0.990 187 Y CA -1.286 56.761 58.100 -0.088 0.000 1.033 187 Y CB 2.150 40.555 38.460 -0.091 0.000 1.259 187 Y HN 0.003 nan 8.280 nan 0.000 0.461 188 E N 1.132 121.324 120.200 -0.014 0.000 2.246 188 E HA 0.690 5.039 4.350 -0.002 0.000 0.266 188 E C -0.461 176.047 176.600 -0.154 0.000 0.880 188 E CA -0.435 55.904 56.400 -0.101 0.000 0.762 188 E CB 1.771 31.427 29.700 -0.074 0.000 1.180 188 E HN 0.874 nan 8.360 nan 0.000 0.416 189 G N 4.150 112.805 108.800 -0.242 0.000 2.357 189 G HA2 0.062 4.021 3.960 -0.002 0.000 0.643 189 G HA3 0.062 4.021 3.960 -0.002 0.000 0.643 189 G C -3.144 171.529 174.900 -0.378 0.000 1.358 189 G CA -0.677 44.287 45.100 -0.226 0.000 0.986 189 G HN 0.390 nan 8.290 nan 0.000 0.620 190 P HA 0.347 nan 4.420 nan 0.000 0.296 190 P C 0.276 177.494 177.300 -0.137 0.000 1.310 190 P CA -0.773 62.218 63.100 -0.182 0.000 0.900 190 P CB 1.443 33.148 31.700 0.008 0.000 1.111 191 W N 1.737 123.032 121.300 -0.008 0.000 2.905 191 W HA 0.183 4.841 4.660 -0.002 0.000 0.251 191 W C 0.916 177.291 176.519 -0.240 0.000 1.305 191 W CA 0.649 58.000 57.345 0.010 0.000 1.465 191 W CB 0.305 29.813 29.460 0.081 0.000 1.122 191 W HN 0.514 nan 8.180 nan 0.000 0.659 192 G N -1.816 106.841 108.800 -0.240 0.000 2.606 192 G HA2 0.429 4.388 3.960 -0.002 0.000 0.300 192 G HA3 0.429 4.388 3.960 -0.002 0.000 0.300 192 G C 0.047 174.654 174.900 -0.489 0.000 1.360 192 G CA -0.005 44.660 45.100 -0.725 0.000 0.783 192 G HN -0.129 nan 8.290 nan 0.000 0.484 193 A N -0.818 121.800 122.820 -0.336 0.000 1.911 193 A HA 0.582 4.900 4.320 -0.002 0.000 0.212 193 A C 1.825 179.422 177.584 0.021 0.000 1.189 193 A CA 1.906 53.946 52.037 0.005 0.000 0.639 193 A CB -0.405 18.669 19.000 0.124 0.000 0.839 193 A HN 1.844 nan 8.150 nan 0.000 0.449 194 A N 0.752 123.574 122.820 0.004 0.000 3.215 194 A HA 0.381 4.700 4.320 -0.002 0.000 0.269 194 A C 0.269 177.873 177.584 0.033 0.000 1.517 194 A CA -0.312 51.742 52.037 0.029 0.000 1.221 194 A CB -1.197 17.822 19.000 0.032 0.000 1.160 194 A HN 0.560 nan 8.150 nan 0.000 0.620 195 N N 1.097 119.826 118.700 0.048 0.000 2.588 195 N HA -0.174 4.565 4.740 -0.002 0.000 0.190 195 N C 0.971 176.522 175.510 0.068 0.000 1.094 195 N CA 1.485 54.575 53.050 0.066 0.000 0.921 195 N CB -0.146 38.388 38.487 0.080 0.000 0.959 195 N HN 0.903 nan 8.380 nan 0.000 0.448 196 N N -1.330 117.412 118.700 0.069 0.000 2.167 196 N HA 0.073 4.812 4.740 -0.002 0.000 0.234 196 N C -0.877 174.682 175.510 0.082 0.000 1.312 196 N CA -0.327 52.768 53.050 0.075 0.000 0.861 196 N CB 0.636 39.172 38.487 0.082 0.000 1.217 196 N HN -0.015 nan 8.380 nan 0.000 0.504 197 V N 0.235 120.201 119.914 0.086 0.000 2.555 197 V HA 0.541 4.660 4.120 -0.002 0.000 0.302 197 V C -1.250 174.936 176.094 0.153 0.000 1.038 197 V CA -0.841 61.527 62.300 0.114 0.000 0.887 197 V CB 1.576 33.463 31.823 0.107 0.000 0.991 197 V HN 0.179 nan 8.190 nan 0.000 0.434 198 F N 6.966 126.911 119.950 -0.008 0.000 2.423 198 F HA 0.605 5.131 4.527 -0.002 0.000 0.356 198 F C 0.652 176.561 175.800 0.183 0.000 1.170 198 F CA 0.586 58.565 58.000 -0.037 0.000 1.163 198 F CB 0.473 39.319 39.000 -0.256 0.000 1.318 198 F HN 0.893 nan 8.300 nan 0.000 0.569 199 T N 0.915 115.549 114.554 0.133 0.000 2.762 199 T HA 0.286 4.635 4.350 -0.002 0.000 0.272 199 T C 0.503 175.305 174.700 0.169 0.000 0.982 199 T CA -0.595 61.644 62.100 0.231 0.000 1.013 199 T CB 1.259 70.200 68.868 0.122 0.000 1.309 199 T HN 0.602 nan 8.240 nan 0.000 0.572 200 N N -0.972 117.825 118.700 0.161 0.000 2.295 200 N HA 0.132 4.871 4.740 -0.002 0.000 0.221 200 N C 1.189 176.700 175.510 0.002 0.000 1.129 200 N CA -0.455 52.628 53.050 0.056 0.000 0.836 200 N CB 0.203 38.756 38.487 0.109 0.000 1.040 200 N HN 0.707 nan 8.380 nan 0.000 0.494 201 E N 0.599 120.783 120.200 -0.028 0.000 2.147 201 E HA -0.271 4.078 4.350 -0.002 0.000 0.199 201 E C 1.094 177.645 176.600 -0.082 0.000 1.005 201 E CA 1.203 57.580 56.400 -0.039 0.000 0.810 201 E CB -0.102 29.567 29.700 -0.050 0.000 0.736 201 E HN 0.530 nan 8.360 nan 0.000 0.460 202 F N 0.620 120.354 119.950 -0.359 0.000 2.025 202 F HA -0.311 4.215 4.527 -0.002 0.000 0.297 202 F C 1.842 177.394 175.800 -0.413 0.000 1.132 202 F CA 2.025 59.733 58.000 -0.487 0.000 1.191 202 F CB -0.844 37.639 39.000 -0.862 0.000 0.963 202 F HN 0.085 nan 8.300 nan 0.000 0.481 203 Y N 0.385 120.565 120.300 -0.199 0.000 2.151 203 Y HA -0.243 4.306 4.550 -0.002 0.000 0.284 203 Y C 2.394 178.195 175.900 -0.165 0.000 1.166 203 Y CA 1.732 59.700 58.100 -0.219 0.000 1.163 203 Y CB -1.292 37.096 38.460 -0.120 0.000 0.974 203 Y HN 0.107 nan 8.280 nan 0.000 0.511 204 L N -0.419 120.817 121.223 0.021 0.000 2.093 204 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 204 L C 2.045 178.936 176.870 0.034 0.000 1.085 204 L CA 0.997 55.854 54.840 0.028 0.000 0.755 204 L CB -0.537 41.542 42.059 0.033 0.000 0.904 204 L HN 0.209 nan 8.230 nan 0.000 0.435 205 N N 0.173 118.889 118.700 0.026 0.000 2.058 205 N HA -0.172 4.566 4.740 -0.002 0.000 0.191 205 N C 1.791 177.488 175.510 0.313 0.000 1.037 205 N CA 0.997 54.153 53.050 0.175 0.000 0.848 205 N CB -0.516 38.096 38.487 0.209 0.000 1.021 205 N HN 0.068 nan 8.380 nan 0.000 0.422 206 L N 1.098 122.371 121.223 0.083 0.000 2.034 206 L HA -0.146 4.193 4.340 -0.002 0.000 0.217 206 L C 1.862 178.827 176.870 0.159 0.000 1.077 206 L CA 1.610 56.448 54.840 -0.003 0.000 0.769 206 L CB -0.707 41.091 42.059 -0.436 0.000 0.890 206 L HN 0.196 nan 8.230 nan 0.000 0.435 207 L N -2.080 119.189 121.223 0.076 0.000 2.416 207 L HA 0.024 4.362 4.340 -0.002 0.000 0.216 207 L C 1.496 178.408 176.870 0.070 0.000 1.098 207 L CA 0.735 55.610 54.840 0.057 0.000 0.840 207 L CB -0.309 41.755 42.059 0.009 0.000 0.981 207 L HN 0.333 nan 8.230 nan 0.000 0.462 208 N N -1.403 117.339 118.700 0.069 0.000 2.220 208 N HA 0.054 4.792 4.740 -0.002 0.000 0.195 208 N C 0.125 175.603 175.510 -0.053 0.000 1.123 208 N CA -0.190 52.868 53.050 0.014 0.000 0.874 208 N CB 0.636 39.129 38.487 0.010 0.000 0.995 208 N HN 0.154 nan 8.380 nan 0.000 0.498 209 E N 1.259 121.391 120.200 -0.112 0.000 2.314 209 E HA 0.138 4.487 4.350 -0.002 0.000 0.262 209 E C -0.760 175.504 176.600 -0.560 0.000 1.093 209 E CA -0.028 56.099 56.400 -0.455 0.000 0.908 209 E CB 0.802 29.963 29.700 -0.899 0.000 1.091 209 E HN 0.103 nan 8.360 nan 0.000 0.425 210 D N 1.658 121.738 120.400 -0.532 0.000 2.373 210 D HA 0.193 4.831 4.640 -0.002 0.000 0.227 210 D C -0.499 175.584 176.300 -0.362 0.000 1.091 210 D CA -0.134 53.694 54.000 -0.286 0.000 0.840 210 D CB 0.251 40.969 40.800 -0.135 0.000 1.060 210 D HN 0.177 nan 8.370 nan 0.000 0.502 211 W N 2.131 123.528 121.300 0.162 0.000 2.496 211 W HA 0.318 4.976 4.660 -0.002 0.000 0.327 211 W C 0.828 177.489 176.519 0.237 0.000 1.086 211 W CA -0.993 56.484 57.345 0.220 0.000 1.222 211 W CB 1.546 31.194 29.460 0.313 0.000 1.304 211 W HN 0.123 nan 8.180 nan 0.000 0.547 212 K N 2.768 123.423 120.400 0.424 0.000 2.468 212 K HA 0.599 4.917 4.320 -0.002 0.000 0.252 212 K C -1.654 174.938 176.600 -0.012 0.000 0.932 212 K CA -1.059 55.348 56.287 0.199 0.000 0.794 212 K CB 1.828 34.381 32.500 0.089 0.000 1.241 212 K HN 0.489 nan 8.250 nan 0.000 0.428 213 L N 3.386 124.375 121.223 -0.390 0.000 2.360 213 L HA 0.310 4.649 4.340 -0.002 0.000 0.276 213 L C -0.431 176.187 176.870 -0.420 0.000 1.121 213 L CA 0.891 55.223 54.840 -0.847 0.000 0.845 213 L CB 0.401 41.597 42.059 -1.438 0.000 1.143 213 L HN 0.920 nan 8.230 nan 0.000 0.452 214 E N 4.126 124.127 120.200 -0.331 0.000 2.449 214 E HA 0.379 4.728 4.350 -0.002 0.000 0.278 214 E C -1.687 174.815 176.600 -0.164 0.000 0.992 214 E CA -1.100 55.185 56.400 -0.191 0.000 0.807 214 E CB 1.471 31.102 29.700 -0.115 0.000 1.350 214 E HN 0.567 nan 8.360 nan 0.000 0.462 215 K N 0.933 121.260 120.400 -0.123 0.000 2.110 215 K HA 0.255 4.574 4.320 -0.002 0.000 0.263 215 K C -0.632 175.915 176.600 -0.089 0.000 0.975 215 K CA -0.495 55.728 56.287 -0.107 0.000 0.895 215 K CB 0.826 33.268 32.500 -0.097 0.000 1.060 215 K HN 0.605 nan 8.250 nan 0.000 0.448 216 N N 0.975 119.617 118.700 -0.097 0.000 2.457 216 N HA 0.148 4.887 4.740 -0.002 0.000 0.290 216 N C -0.162 175.292 175.510 -0.093 0.000 1.232 216 N CA -0.584 52.412 53.050 -0.089 0.000 0.852 216 N CB 0.868 39.300 38.487 -0.092 0.000 1.313 216 N HN 0.430 nan 8.380 nan 0.000 0.522 217 D N -0.374 119.978 120.400 -0.079 0.000 2.357 217 D HA -0.091 4.548 4.640 -0.002 0.000 0.216 217 D C 0.876 177.125 176.300 -0.084 0.000 0.973 217 D CA 1.292 55.250 54.000 -0.071 0.000 0.912 217 D CB -0.280 40.486 40.800 -0.056 0.000 0.900 217 D HN 0.698 nan 8.370 nan 0.000 0.501 218 A N -0.033 122.717 122.820 -0.116 0.000 2.345 218 A HA 0.140 4.459 4.320 -0.002 0.000 0.225 218 A C 1.047 178.550 177.584 -0.135 0.000 1.243 218 A CA 0.314 52.274 52.037 -0.129 0.000 0.875 218 A CB -0.185 18.712 19.000 -0.172 0.000 0.929 218 A HN 0.139 nan 8.150 nan 0.000 0.502 219 N N -1.251 117.375 118.700 -0.123 0.000 2.984 219 N HA -0.138 4.600 4.740 -0.002 0.000 0.227 219 N C -0.491 174.941 175.510 -0.131 0.000 0.903 219 N CA 1.120 54.105 53.050 -0.107 0.000 0.995 219 N CB -1.634 36.803 38.487 -0.083 0.000 1.065 219 N HN 0.511 nan 8.380 nan 0.000 0.585 220 N N 0.865 119.448 118.700 -0.195 0.000 2.434 220 N HA 0.347 5.086 4.740 -0.002 0.000 0.266 220 N C -0.393 175.029 175.510 -0.147 0.000 1.223 220 N CA 0.033 52.946 53.050 -0.228 0.000 0.972 220 N CB 0.887 39.060 38.487 -0.524 0.000 1.207 220 N HN 0.339 nan 8.380 nan 0.000 0.525 221 E N -0.429 119.730 120.200 -0.069 0.000 2.288 221 E HA 0.333 4.682 4.350 -0.002 0.000 0.268 221 E C -1.180 175.419 176.600 -0.002 0.000 0.885 221 E CA -0.529 55.820 56.400 -0.084 0.000 0.767 221 E CB 1.599 31.219 29.700 -0.134 0.000 1.220 221 E HN 0.498 nan 8.360 nan 0.000 0.427 222 Q N 1.259 121.001 119.800 -0.096 0.000 2.648 222 Q HA 0.454 4.793 4.340 -0.002 0.000 0.300 222 Q C -1.373 174.490 176.000 -0.228 0.000 0.954 222 Q CA -1.097 54.681 55.803 -0.042 0.000 0.757 222 Q CB 1.193 30.012 28.738 0.135 0.000 1.482 222 Q HN 0.365 nan 8.270 nan 0.000 0.437 223 W N 0.861 122.104 121.300 -0.094 0.000 2.390 223 W HA 0.511 5.170 4.660 -0.002 0.000 0.312 223 W C -0.807 175.809 176.519 0.162 0.000 1.123 223 W CA 0.195 57.500 57.345 -0.068 0.000 1.202 223 W CB 1.085 30.325 29.460 -0.366 0.000 1.251 223 W HN 0.432 nan 8.180 nan 0.000 0.511 224 D N 0.986 121.691 120.400 0.508 0.000 2.575 224 D HA 0.488 5.127 4.640 -0.002 0.000 0.236 224 D C -0.609 175.921 176.300 0.383 0.000 1.075 224 D CA -0.630 53.626 54.000 0.427 0.000 0.860 224 D CB 1.943 42.835 40.800 0.155 0.000 1.475 224 D HN 0.210 nan 8.370 nan 0.000 0.474 225 S N 0.250 116.013 115.700 0.105 0.000 2.600 225 S HA 0.426 4.895 4.470 -0.002 0.000 0.300 225 S C 0.707 175.167 174.600 -0.233 0.000 1.087 225 S CA -0.690 57.309 58.200 -0.336 0.000 0.965 225 S CB 2.580 65.254 63.200 -0.875 0.000 1.089 225 S HN 0.077 nan 8.310 nan 0.000 0.496 226 K N 1.363 121.612 120.400 -0.252 0.000 2.283 226 K HA 0.162 4.481 4.320 -0.002 0.000 0.202 226 K C 1.917 178.370 176.600 -0.246 0.000 1.048 226 K CA 0.968 57.139 56.287 -0.192 0.000 0.948 226 K CB -0.992 31.415 32.500 -0.154 0.000 0.742 226 K HN 0.623 nan 8.250 nan 0.000 0.458 227 S N -0.891 114.579 115.700 -0.383 0.000 2.469 227 S HA -0.002 4.466 4.470 -0.002 0.000 0.238 227 S C 1.152 175.384 174.600 -0.613 0.000 0.998 227 S CA 1.100 58.972 58.200 -0.547 0.000 0.957 227 S CB -0.085 62.594 63.200 -0.869 0.000 0.764 227 S HN 0.561 nan 8.310 nan 0.000 0.514 228 G N -0.176 108.367 108.800 -0.429 0.000 2.148 228 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.203 228 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.203 228 G C -0.302 174.607 174.900 0.015 0.000 0.993 228 G CA -0.335 44.647 45.100 -0.196 0.000 0.661 228 G HN 0.382 nan 8.290 nan 0.000 0.518 229 Y N -0.230 120.109 120.300 0.065 0.000 2.534 229 Y HA 0.871 5.420 4.550 -0.002 0.000 0.329 229 Y C 0.488 176.568 175.900 0.300 0.000 1.154 229 Y CA -1.637 56.562 58.100 0.166 0.000 1.192 229 Y CB 1.258 39.884 38.460 0.276 0.000 1.275 229 Y HN 0.366 nan 8.280 nan 0.000 0.491 230 M N 0.892 120.680 119.600 0.312 0.000 2.727 230 M HA 0.864 5.343 4.480 -0.002 0.000 0.300 230 M C -1.449 174.791 176.300 -0.099 0.000 1.246 230 M CA -0.736 54.642 55.300 0.130 0.000 0.835 230 M CB 2.286 34.852 32.600 -0.057 0.000 1.755 230 M HN 0.327 nan 8.290 nan 0.000 0.473 231 M N 2.122 121.626 119.600 -0.160 0.000 2.378 231 M HA 0.555 5.034 4.480 -0.002 0.000 0.289 231 M C -1.550 174.766 176.300 0.028 0.000 1.136 231 M CA -0.418 54.807 55.300 -0.125 0.000 0.917 231 M CB 2.217 34.479 32.600 -0.562 0.000 1.669 231 M HN 0.893 nan 8.290 nan 0.000 0.461 232 L N 3.278 124.568 121.223 0.111 0.000 2.439 232 L HA 0.356 4.694 4.340 -0.002 0.000 0.259 232 L C -1.369 175.586 176.870 0.141 0.000 1.129 232 L CA -1.604 53.226 54.840 -0.017 0.000 0.803 232 L CB 0.262 42.244 42.059 -0.128 0.000 1.161 232 L HN 0.428 nan 8.230 nan 0.000 0.462 233 P HA -0.211 nan 4.420 nan 0.000 0.215 233 P C 1.500 178.914 177.300 0.190 0.000 1.163 233 P CA 1.937 65.206 63.100 0.282 0.000 0.894 233 P CB -0.083 31.738 31.700 0.202 0.000 0.791 234 T N -4.023 110.610 114.554 0.132 0.000 2.929 234 T HA -0.140 4.208 4.350 -0.002 0.000 0.271 234 T C 1.355 176.141 174.700 0.143 0.000 1.085 234 T CA 1.318 63.508 62.100 0.150 0.000 1.125 234 T CB -0.893 68.065 68.868 0.151 0.000 0.874 234 T HN 0.059 nan 8.240 nan 0.000 0.494 235 D N 0.492 120.992 120.400 0.166 0.000 2.084 235 D HA -0.040 4.599 4.640 -0.002 0.000 0.199 235 D C 1.721 178.024 176.300 0.005 0.000 0.981 235 D CA 1.053 55.172 54.000 0.199 0.000 0.841 235 D CB -0.746 40.273 40.800 0.365 0.000 0.997 235 D HN 0.423 nan 8.370 nan 0.000 0.454 236 Y N 1.907 122.048 120.300 -0.266 0.000 2.365 236 Y HA -0.249 4.300 4.550 -0.002 0.000 0.287 236 Y C 2.371 178.067 175.900 -0.340 0.000 1.162 236 Y CA 1.630 59.405 58.100 -0.541 0.000 1.260 236 Y CB -0.135 37.674 38.460 -1.085 0.000 0.976 236 Y HN -0.046 nan 8.280 nan 0.000 0.548 237 S N -0.848 114.830 115.700 -0.036 0.000 2.515 237 S HA -0.093 4.376 4.470 -0.002 0.000 0.231 237 S C 1.766 176.387 174.600 0.036 0.000 0.987 237 S CA 0.736 58.951 58.200 0.024 0.000 0.936 237 S CB -0.673 62.617 63.200 0.150 0.000 0.766 237 S HN 0.550 nan 8.310 nan 0.000 0.528 238 L N 0.987 122.192 121.223 -0.030 0.000 2.291 238 L HA 0.132 4.471 4.340 -0.002 0.000 0.214 238 L C 2.266 179.124 176.870 -0.020 0.000 1.120 238 L CA 1.206 56.045 54.840 -0.001 0.000 0.799 238 L CB -0.481 41.532 42.059 -0.076 0.000 0.925 238 L HN 0.562 nan 8.230 nan 0.000 0.446 239 I N -4.900 115.551 120.570 -0.199 0.000 3.968 239 I HA 0.008 4.177 4.170 -0.002 0.000 0.328 239 I C 1.988 177.969 176.117 -0.228 0.000 1.290 239 I CA 0.290 61.438 61.300 -0.253 0.000 1.163 239 I CB 0.059 37.816 38.000 -0.405 0.000 1.024 239 I HN 0.121 nan 8.210 nan 0.000 0.413 240 Q N 1.247 120.944 119.800 -0.171 0.000 2.089 240 Q HA 0.019 4.358 4.340 -0.002 0.000 0.195 240 Q C 0.693 176.685 176.000 -0.014 0.000 0.963 240 Q CA 0.662 56.419 55.803 -0.076 0.000 0.834 240 Q CB 0.138 28.872 28.738 -0.008 0.000 0.906 240 Q HN 0.521 nan 8.270 nan 0.000 0.452 241 D N 0.673 121.093 120.400 0.032 0.000 2.424 241 D HA -0.021 4.618 4.640 -0.002 0.000 0.244 241 D C -1.706 174.582 176.300 -0.019 0.000 1.134 241 D CA -1.478 52.521 54.000 -0.002 0.000 0.881 241 D CB 1.482 42.261 40.800 -0.035 0.000 1.191 241 D HN -0.006 nan 8.370 nan 0.000 0.445 242 P HA -0.033 nan 4.420 nan 0.000 0.221 242 P C 0.866 178.133 177.300 -0.055 0.000 1.155 242 P CA 0.746 63.818 63.100 -0.046 0.000 0.812 242 P CB 0.583 32.257 31.700 -0.043 0.000 0.801 243 K N -1.072 119.266 120.400 -0.102 0.000 2.062 243 K HA -0.105 4.214 4.320 -0.002 0.000 0.205 243 K C 2.370 178.960 176.600 -0.016 0.000 1.051 243 K CA 1.247 57.472 56.287 -0.104 0.000 0.941 243 K CB -0.546 31.838 32.500 -0.194 0.000 0.719 243 K HN 0.092 nan 8.250 nan 0.000 0.440 244 Y N 1.479 121.753 120.300 -0.043 0.000 2.089 244 Y HA -0.187 4.362 4.550 -0.002 0.000 0.282 244 Y C 2.257 178.111 175.900 -0.077 0.000 1.139 244 Y CA 0.358 58.429 58.100 -0.048 0.000 1.123 244 Y CB -0.949 37.498 38.460 -0.021 0.000 0.980 244 Y HN -0.008 nan 8.280 nan 0.000 0.493 245 L N 0.160 121.436 121.223 0.088 0.000 2.151 245 L HA -0.298 4.040 4.340 -0.002 0.000 0.215 245 L C 2.305 179.147 176.870 -0.047 0.000 1.084 245 L CA 2.603 57.436 54.840 -0.011 0.000 0.764 245 L CB -0.737 41.300 42.059 -0.037 0.000 0.891 245 L HN 0.478 nan 8.230 nan 0.000 0.435 246 S N -0.824 114.846 115.700 -0.049 0.000 2.414 246 S HA -0.076 4.393 4.470 -0.002 0.000 0.227 246 S C 1.894 176.401 174.600 -0.156 0.000 1.022 246 S CA 0.664 58.812 58.200 -0.087 0.000 0.958 246 S CB -0.443 62.716 63.200 -0.069 0.000 0.797 246 S HN 0.511 nan 8.310 nan 0.000 0.493 247 I N 1.442 121.904 120.570 -0.181 0.000 2.252 247 I HA -0.077 4.091 4.170 -0.002 0.000 0.245 247 I C 2.475 178.255 176.117 -0.562 0.000 1.102 247 I CA 0.706 61.764 61.300 -0.404 0.000 1.385 247 I CB -0.599 37.221 38.000 -0.300 0.000 1.064 247 I HN 0.173 nan 8.210 nan 0.000 0.414 248 V N 1.384 121.133 119.914 -0.275 0.000 2.282 248 V HA -0.339 3.779 4.120 -0.002 0.000 0.249 248 V C 2.489 178.453 176.094 -0.216 0.000 1.057 248 V CA 2.025 64.221 62.300 -0.173 0.000 1.032 248 V CB -0.671 31.167 31.823 0.026 0.000 0.645 248 V HN 0.417 nan 8.190 nan 0.000 0.447 249 K N -0.483 119.812 120.400 -0.175 0.000 2.147 249 K HA -0.191 4.127 4.320 -0.002 0.000 0.205 249 K C 2.045 178.549 176.600 -0.159 0.000 1.049 249 K CA 1.619 57.829 56.287 -0.128 0.000 0.936 249 K CB -0.143 32.301 32.500 -0.094 0.000 0.722 249 K HN 0.632 nan 8.250 nan 0.000 0.446 250 E N -0.279 119.757 120.200 -0.272 0.000 2.076 250 E HA -0.129 4.220 4.350 -0.002 0.000 0.190 250 E C 1.719 178.273 176.600 -0.078 0.000 0.979 250 E CA 0.778 57.060 56.400 -0.196 0.000 0.807 250 E CB -0.072 29.497 29.700 -0.219 0.000 0.761 250 E HN 0.255 nan 8.360 nan 0.000 0.454 251 Y N 1.039 121.168 120.300 -0.285 0.000 2.224 251 Y HA -0.125 4.424 4.550 -0.002 0.000 0.289 251 Y C 2.454 178.195 175.900 -0.265 0.000 1.146 251 Y CA 0.608 58.462 58.100 -0.411 0.000 1.182 251 Y CB -1.124 36.632 38.460 -1.173 0.000 0.983 251 Y HN 0.050 nan 8.280 nan 0.000 0.524 252 A N 0.289 123.079 122.820 -0.049 0.000 1.933 252 A HA -0.230 4.089 4.320 -0.002 0.000 0.218 252 A C 1.932 179.528 177.584 0.019 0.000 1.175 252 A CA 1.998 54.053 52.037 0.030 0.000 0.628 252 A CB -0.981 18.038 19.000 0.031 0.000 0.814 252 A HN 0.613 nan 8.150 nan 0.000 0.444 253 N N -1.014 117.688 118.700 0.005 0.000 2.412 253 N HA 0.059 4.798 4.740 -0.002 0.000 0.184 253 N C -0.632 174.888 175.510 0.017 0.000 1.101 253 N CA 0.558 53.611 53.050 0.006 0.000 0.881 253 N CB 0.403 38.886 38.487 -0.006 0.000 0.969 253 N HN 0.390 nan 8.380 nan 0.000 0.459 254 D N -0.064 120.360 120.400 0.039 0.000 2.354 254 D HA 0.031 4.670 4.640 -0.002 0.000 0.230 254 D C 0.055 176.403 176.300 0.080 0.000 1.361 254 D CA -0.327 53.701 54.000 0.046 0.000 0.992 254 D CB 0.674 41.503 40.800 0.048 0.000 1.409 254 D HN -0.135 nan 8.370 nan 0.000 0.573 255 Q N 1.752 121.563 119.800 0.017 0.000 2.226 255 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 255 Q C 0.462 176.369 176.000 -0.155 0.000 0.975 255 Q CA 1.446 57.230 55.803 -0.031 0.000 0.866 255 Q CB 0.420 29.028 28.738 -0.217 0.000 0.915 255 Q HN 0.484 nan 8.270 nan 0.000 0.440 256 D N 0.195 120.525 120.400 -0.116 0.000 2.077 256 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 256 D C 1.590 177.928 176.300 0.062 0.000 0.986 256 D CA 1.068 55.027 54.000 -0.069 0.000 0.829 256 D CB -0.152 40.628 40.800 -0.032 0.000 0.983 256 D HN 0.143 nan 8.370 nan 0.000 0.453 257 K N -0.276 120.186 120.400 0.105 0.000 2.074 257 K HA -0.193 4.126 4.320 -0.002 0.000 0.209 257 K C 2.122 178.817 176.600 0.158 0.000 1.048 257 K CA 0.955 57.343 56.287 0.168 0.000 0.926 257 K CB -0.278 32.354 32.500 0.220 0.000 0.713 257 K HN 0.054 nan 8.250 nan 0.000 0.444 258 F N 0.676 120.563 119.950 -0.103 0.000 2.102 258 F HA -0.192 4.333 4.527 -0.002 0.000 0.298 258 F C 1.635 177.485 175.800 0.082 0.000 1.105 258 F CA 1.297 59.033 58.000 -0.441 0.000 1.239 258 F CB -0.487 38.253 39.000 -0.433 0.000 0.991 258 F HN -0.049 nan 8.300 nan 0.000 0.474 259 F N 1.491 121.219 119.950 -0.370 0.000 2.134 259 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 259 F C 2.333 178.041 175.800 -0.154 0.000 1.097 259 F CA 1.344 59.136 58.000 -0.347 0.000 1.264 259 F CB -1.123 37.786 39.000 -0.151 0.000 1.001 259 F HN -0.047 nan 8.300 nan 0.000 0.479 260 K N 0.150 120.625 120.400 0.124 0.000 2.057 260 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 260 K C 1.636 178.263 176.600 0.045 0.000 1.049 260 K CA 1.537 57.869 56.287 0.075 0.000 0.931 260 K CB -0.855 31.692 32.500 0.078 0.000 0.714 260 K HN 0.251 nan 8.250 nan 0.000 0.440 261 D N 0.350 120.774 120.400 0.040 0.000 2.117 261 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 261 D C 1.802 178.102 176.300 -0.001 0.000 0.982 261 D CA 0.540 54.568 54.000 0.046 0.000 0.828 261 D CB -0.422 40.451 40.800 0.121 0.000 0.967 261 D HN 0.068 nan 8.370 nan 0.000 0.464 262 F N 1.724 121.582 119.950 -0.152 0.000 2.043 262 F HA -0.288 4.238 4.527 -0.002 0.000 0.297 262 F C 2.636 178.381 175.800 -0.090 0.000 1.121 262 F CA 1.933 59.834 58.000 -0.165 0.000 1.199 262 F CB -0.521 38.226 39.000 -0.422 0.000 0.968 262 F HN -0.113 nan 8.300 nan 0.000 0.478 263 S N -0.244 115.490 115.700 0.056 0.000 2.359 263 S HA -0.342 4.126 4.470 -0.002 0.000 0.223 263 S C 2.239 176.810 174.600 -0.048 0.000 1.039 263 S CA 2.066 60.282 58.200 0.027 0.000 1.042 263 S CB -0.606 62.611 63.200 0.028 0.000 0.915 263 S HN 0.494 nan 8.310 nan 0.000 0.439 264 K N 0.428 120.797 120.400 -0.051 0.000 2.032 264 K HA -0.029 4.289 4.320 -0.002 0.000 0.209 264 K C 2.277 178.829 176.600 -0.080 0.000 1.048 264 K CA 1.305 57.562 56.287 -0.051 0.000 0.927 264 K CB -0.578 31.906 32.500 -0.026 0.000 0.712 264 K HN 0.423 nan 8.250 nan 0.000 0.441 265 A N 0.347 123.092 122.820 -0.124 0.000 1.877 265 A HA -0.172 4.146 4.320 -0.002 0.000 0.216 265 A C 2.059 179.561 177.584 -0.136 0.000 1.186 265 A CA 1.437 53.394 52.037 -0.134 0.000 0.620 265 A CB -0.864 18.023 19.000 -0.187 0.000 0.822 265 A HN 0.460 nan 8.150 nan 0.000 0.443 266 F N 0.704 120.350 119.950 -0.506 0.000 2.134 266 F HA -0.138 4.388 4.527 -0.002 0.000 0.299 266 F C 2.238 177.939 175.800 -0.165 0.000 1.097 266 F CA 1.995 59.749 58.000 -0.410 0.000 1.264 266 F CB -0.381 38.231 39.000 -0.647 0.000 1.001 266 F HN 0.458 nan 8.300 nan 0.000 0.479 267 E N 0.274 120.428 120.200 -0.077 0.000 2.118 267 E HA -0.306 4.043 4.350 -0.002 0.000 0.195 267 E C 2.364 178.870 176.600 -0.157 0.000 0.992 267 E CA 1.488 57.810 56.400 -0.130 0.000 0.804 267 E CB -0.256 29.394 29.700 -0.084 0.000 0.741 267 E HN 0.435 nan 8.360 nan 0.000 0.458 268 K N 0.639 120.967 120.400 -0.120 0.000 2.032 268 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 268 K C 2.316 178.847 176.600 -0.115 0.000 1.048 268 K CA 1.165 57.389 56.287 -0.104 0.000 0.927 268 K CB -0.243 32.219 32.500 -0.063 0.000 0.712 268 K HN 0.233 nan 8.250 nan 0.000 0.441 269 L N 1.351 122.521 121.223 -0.088 0.000 2.079 269 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 269 L C 2.098 178.896 176.870 -0.120 0.000 1.081 269 L CA 1.461 56.279 54.840 -0.037 0.000 0.752 269 L CB -0.258 41.832 42.059 0.052 0.000 0.896 269 L HN 0.367 nan 8.230 nan 0.000 0.433 270 L N -0.925 120.173 121.223 -0.209 0.000 2.240 270 L HA -0.135 4.203 4.340 -0.002 0.000 0.211 270 L C 1.997 178.782 176.870 -0.143 0.000 1.106 270 L CA 0.838 55.565 54.840 -0.190 0.000 0.793 270 L CB -0.204 41.703 42.059 -0.252 0.000 0.927 270 L HN 0.314 nan 8.230 nan 0.000 0.446 271 E N -1.136 118.974 120.200 -0.150 0.000 2.460 271 E HA 0.049 4.398 4.350 -0.002 0.000 0.200 271 E C 0.050 176.523 176.600 -0.212 0.000 1.011 271 E CA -0.386 55.962 56.400 -0.086 0.000 0.912 271 E CB 0.256 29.956 29.700 0.001 0.000 0.953 271 E HN 0.293 nan 8.360 nan 0.000 0.494 272 N N 1.240 119.703 118.700 -0.395 0.000 2.223 272 N HA -0.078 4.660 4.740 -0.002 0.000 0.271 272 N C 0.913 175.801 175.510 -1.036 0.000 1.315 272 N CA 1.532 54.068 53.050 -0.857 0.000 0.835 272 N CB 0.892 38.667 38.487 -1.187 0.000 1.066 272 N HN 0.425 nan 8.380 nan 0.000 0.486 273 G N 1.851 110.175 108.800 -0.792 0.000 2.213 273 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.226 273 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.226 273 G C 0.100 174.882 174.900 -0.196 0.000 0.992 273 G CA -0.292 44.587 45.100 -0.368 0.000 0.632 273 G HN 0.531 nan 8.290 nan 0.000 0.511 274 I N 2.443 122.853 120.570 -0.267 0.000 2.377 274 I HA 0.474 4.643 4.170 -0.002 0.000 0.293 274 I C 0.214 176.040 176.117 -0.486 0.000 0.987 274 I CA -0.493 60.569 61.300 -0.396 0.000 1.185 274 I CB 1.942 39.672 38.000 -0.451 0.000 1.341 274 I HN 0.142 nan 8.210 nan 0.000 0.455 275 T N 2.837 117.099 114.554 -0.487 0.000 2.801 275 T HA 0.486 4.835 4.350 -0.002 0.000 0.306 275 T C -0.468 173.958 174.700 -0.457 0.000 1.020 275 T CA -0.536 61.361 62.100 -0.337 0.000 0.948 275 T CB -0.027 68.730 68.868 -0.185 0.000 0.962 275 T HN 0.098 nan 8.240 nan 0.000 0.465 276 F N 5.168 125.077 119.950 -0.068 0.000 2.444 276 F HA 0.334 4.859 4.527 -0.002 0.000 0.360 276 F C -1.214 174.555 175.800 -0.052 0.000 1.106 276 F CA -2.145 55.813 58.000 -0.071 0.000 1.170 276 F CB 0.141 39.076 39.000 -0.108 0.000 1.113 276 F HN 0.405 nan 8.300 nan 0.000 0.521 277 P HA 0.074 nan 4.420 nan 0.000 0.271 277 P C 0.150 177.486 177.300 0.060 0.000 1.233 277 P CA -0.405 62.720 63.100 0.042 0.000 0.789 277 P CB 0.889 32.608 31.700 0.030 0.000 0.951 278 K N 0.966 121.388 120.400 0.037 0.000 2.173 278 K HA -0.212 4.107 4.320 -0.002 0.000 0.207 278 K C 1.363 177.976 176.600 0.023 0.000 1.046 278 K CA 2.348 58.650 56.287 0.025 0.000 0.929 278 K CB -0.904 31.605 32.500 0.016 0.000 0.720 278 K HN 0.656 nan 8.250 nan 0.000 0.453 279 D N -0.439 119.979 120.400 0.030 0.000 2.346 279 D HA 0.120 4.759 4.640 -0.002 0.000 0.206 279 D C 0.372 176.695 176.300 0.038 0.000 1.001 279 D CA -0.070 53.949 54.000 0.031 0.000 0.871 279 D CB 0.053 40.873 40.800 0.033 0.000 0.943 279 D HN 0.165 nan 8.370 nan 0.000 0.518 280 A N 1.416 124.265 122.820 0.049 0.000 2.547 280 A HA 0.351 4.670 4.320 -0.002 0.000 0.233 280 A C -1.698 175.887 177.584 0.001 0.000 1.067 280 A CA -0.728 51.339 52.037 0.050 0.000 0.763 280 A CB -0.387 18.671 19.000 0.096 0.000 1.007 280 A HN 0.297 nan 8.150 nan 0.000 0.506 281 P HA 0.246 nan 4.420 nan 0.000 0.274 281 P C -0.364 176.823 177.300 -0.188 0.000 1.231 281 P CA -0.359 62.718 63.100 -0.039 0.000 0.790 281 P CB 0.629 32.365 31.700 0.060 0.000 0.951 282 S N 2.266 117.863 115.700 -0.171 0.000 2.579 282 S HA 0.211 4.680 4.470 -0.002 0.000 0.275 282 S C -2.049 172.323 174.600 -0.380 0.000 1.345 282 S CA -0.649 57.407 58.200 -0.240 0.000 1.031 282 S CB -1.027 62.096 63.200 -0.129 0.000 0.892 282 S HN 0.432 nan 8.310 nan 0.000 0.529 283 P HA 0.050 nan 4.420 nan 0.000 0.264 283 P C -0.693 176.444 177.300 -0.270 0.000 1.179 283 P CA 0.281 63.120 63.100 -0.434 0.000 0.763 283 P CB 0.123 31.652 31.700 -0.285 0.000 0.806 284 F N 2.258 122.140 119.950 -0.113 0.000 2.375 284 F HA 0.402 4.928 4.527 -0.002 0.000 0.333 284 F C 0.981 176.572 175.800 -0.348 0.000 1.104 284 F CA -0.579 57.307 58.000 -0.190 0.000 1.149 284 F CB 0.157 38.953 39.000 -0.341 0.000 1.190 284 F HN 0.082 nan 8.300 nan 0.000 0.533 285 I N 3.923 124.442 120.570 -0.085 0.000 2.493 285 I HA 0.225 4.394 4.170 -0.002 0.000 0.279 285 I C -1.045 175.043 176.117 -0.048 0.000 1.045 285 I CA -0.549 60.691 61.300 -0.099 0.000 1.106 285 I CB 0.669 38.663 38.000 -0.011 0.000 1.216 285 I HN 0.251 nan 8.210 nan 0.000 0.459 286 F N 4.961 124.967 119.950 0.093 0.000 2.471 286 F HA 0.291 4.817 4.527 -0.002 0.000 0.353 286 F C 0.949 176.584 175.800 -0.275 0.000 1.113 286 F CA -0.319 57.545 58.000 -0.227 0.000 1.262 286 F CB 0.291 38.917 39.000 -0.624 0.000 1.146 286 F HN 0.256 nan 8.300 nan 0.000 0.578 287 K N 0.956 121.285 120.400 -0.117 0.000 2.098 287 K HA 0.329 4.647 4.320 -0.002 0.000 0.261 287 K C 0.197 176.671 176.600 -0.209 0.000 0.987 287 K CA -0.534 55.699 56.287 -0.091 0.000 0.916 287 K CB 1.198 33.694 32.500 -0.006 0.000 1.039 287 K HN 0.779 nan 8.250 nan 0.000 0.455 288 T N -1.320 113.207 114.554 -0.044 0.000 2.849 288 T HA 0.157 4.505 4.350 -0.002 0.000 0.284 288 T C 1.532 176.272 174.700 0.067 0.000 1.004 288 T CA -0.703 61.435 62.100 0.063 0.000 1.021 288 T CB 0.580 69.516 68.868 0.114 0.000 1.013 288 T HN 0.200 nan 8.240 nan 0.000 0.527 289 L N 0.968 122.275 121.223 0.139 0.000 1.971 289 L HA -0.056 4.282 4.340 -0.002 0.000 0.215 289 L C 2.896 179.806 176.870 0.066 0.000 1.072 289 L CA 2.314 57.214 54.840 0.099 0.000 0.758 289 L CB -1.382 40.744 42.059 0.111 0.000 0.889 289 L HN 1.030 nan 8.230 nan 0.000 0.433 290 E N -0.352 119.890 120.200 0.069 0.000 2.114 290 E HA -0.289 4.060 4.350 -0.002 0.000 0.199 290 E C 1.880 178.507 176.600 0.045 0.000 1.008 290 E CA 1.801 58.234 56.400 0.055 0.000 0.810 290 E CB -0.117 29.617 29.700 0.057 0.000 0.739 290 E HN 0.565 nan 8.360 nan 0.000 0.456 291 E N -0.453 119.773 120.200 0.043 0.000 2.472 291 E HA -0.142 4.207 4.350 -0.002 0.000 0.200 291 E C 1.080 177.697 176.600 0.029 0.000 1.046 291 E CA 0.498 56.917 56.400 0.033 0.000 0.871 291 E CB 0.133 29.850 29.700 0.028 0.000 0.806 291 E HN 0.348 nan 8.360 nan 0.000 0.533 292 Q N -1.244 118.575 119.800 0.031 0.000 2.155 292 Q HA 0.157 4.496 4.340 -0.002 0.000 0.220 292 Q C 0.863 176.881 176.000 0.030 0.000 0.819 292 Q CA 0.211 56.031 55.803 0.028 0.000 1.032 292 Q CB 1.350 30.104 28.738 0.027 0.000 1.151 292 Q HN 0.348 nan 8.270 nan 0.000 0.487 293 G N 0.999 109.817 108.800 0.031 0.000 2.322 293 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.264 293 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.264 293 G C 0.453 175.372 174.900 0.032 0.000 0.992 293 G CA 0.539 45.656 45.100 0.029 0.000 0.624 293 G HN 0.365 nan 8.290 nan 0.000 0.543 294 L N 0.000 121.244 121.223 0.035 0.000 2.949 294 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 294 L CA 0.000 54.863 54.840 0.038 0.000 0.813 294 L CB 0.000 42.084 42.059 0.042 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502