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 2fqz_1_B DATA FIRST_RESID 4 DATA SEQUENCE LSPGEFKTLI SKERKSHFIT PFALVYKTFC DLGYDQKNSD YFLNNPSEYI DATA SEQUENCE IAMRKNCWKE FEPFEKEFTT RMLSYLIDEE RIKDMSPYDA IRDFTMEYPT DATA SEQUENCE HIYDLALSNT QSRRSRAGKE FESILELLMM GAGIPVDVQG AIXXXXXXXX DATA SEQUENCE XIGKLVDLVM PGVVQYTSNK RNTMLISAKT TLRERWQEVP EEVNRTGIRE DATA SEQUENCE MYLATLDDSF SEETINILYE ANVVVVTTVE NKNFKYKNNN RVLTFEDMLQ DATA SEQUENCE SAMELSRKWN NVSYTDSEKE EIQQSILKQI EKYSDFPYVV NYYRNRLSAL DATA SEQUENCE FD 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.996 176.870 0.210 0.000 1.165 4 L CA 0.000 54.892 54.840 0.087 0.000 0.813 4 L CB 0.000 42.087 42.059 0.047 0.000 0.961 5 S N 0.484 116.301 115.700 0.196 0.000 2.593 5 S HA 0.381 4.848 4.470 -0.005 0.000 0.269 5 S C -1.604 173.061 174.600 0.108 0.000 1.334 5 S CA -0.368 57.949 58.200 0.195 0.000 1.015 5 S CB 0.855 64.111 63.200 0.093 0.000 0.912 5 S HN 0.091 nan 8.310 nan 0.000 0.541 6 P HA -0.030 nan 4.420 nan 0.000 0.216 6 P C 1.656 178.946 177.300 -0.016 0.000 1.150 6 P CA 1.751 64.608 63.100 -0.404 0.000 0.843 6 P CB -0.476 31.000 31.700 -0.372 0.000 0.787 7 G N 0.378 109.185 108.800 0.011 0.000 2.453 7 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.215 7 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.215 7 G C 1.339 176.284 174.900 0.076 0.000 1.201 7 G CA 0.704 45.829 45.100 0.042 0.000 0.784 7 G HN 0.304 nan 8.290 nan 0.000 0.545 8 E N -0.418 119.844 120.200 0.103 0.000 2.268 8 E HA -0.035 4.312 4.350 -0.005 0.000 0.195 8 E C 2.006 178.709 176.600 0.172 0.000 0.995 8 E CA 0.366 56.833 56.400 0.111 0.000 0.836 8 E CB -0.142 29.620 29.700 0.103 0.000 0.763 8 E HN 0.434 nan 8.360 nan 0.000 0.491 9 F N 2.152 122.127 119.950 0.043 0.000 2.206 9 F HA -0.011 4.513 4.527 -0.005 0.000 0.298 9 F C 1.735 177.563 175.800 0.045 0.000 1.090 9 F CA 1.099 59.136 58.000 0.063 0.000 1.323 9 F CB 0.094 39.179 39.000 0.142 0.000 1.028 9 F HN -0.233 nan 8.300 nan 0.000 0.492 10 K N -0.480 119.927 120.400 0.011 0.000 2.032 10 K HA -0.154 4.163 4.320 -0.005 0.000 0.209 10 K C 1.907 178.472 176.600 -0.059 0.000 1.048 10 K CA 2.111 58.355 56.287 -0.073 0.000 0.927 10 K CB -0.643 31.854 32.500 -0.006 0.000 0.712 10 K HN 0.225 nan 8.250 nan 0.000 0.441 11 T N 1.962 116.510 114.554 -0.009 0.000 2.788 11 T HA -0.133 4.214 4.350 -0.005 0.000 0.268 11 T C 1.747 176.440 174.700 -0.012 0.000 1.044 11 T CA 0.983 63.083 62.100 -0.001 0.000 1.139 11 T CB -0.170 68.707 68.868 0.015 0.000 0.867 11 T HN 0.093 nan 8.240 nan 0.000 0.454 12 L N 1.057 122.264 121.223 -0.028 0.000 2.027 12 L HA 0.105 4.442 4.340 -0.005 0.000 0.206 12 L C 2.142 178.978 176.870 -0.057 0.000 1.074 12 L CA 1.451 56.261 54.840 -0.050 0.000 0.745 12 L CB -0.657 41.379 42.059 -0.038 0.000 0.898 12 L HN 0.220 nan 8.230 nan 0.000 0.433 13 I N -0.997 119.472 120.570 -0.168 0.000 2.163 13 I HA -0.345 3.822 4.170 -0.005 0.000 0.243 13 I C 2.548 178.744 176.117 0.132 0.000 1.085 13 I CA 1.484 62.742 61.300 -0.070 0.000 1.347 13 I CB -0.645 37.210 38.000 -0.241 0.000 1.044 13 I HN 0.242 nan 8.210 nan 0.000 0.408 14 S N 0.342 116.068 115.700 0.042 0.000 2.369 14 S HA -0.310 4.157 4.470 -0.005 0.000 0.225 14 S C 2.081 176.735 174.600 0.089 0.000 1.043 14 S CA 1.950 60.184 58.200 0.057 0.000 1.074 14 S CB -0.296 62.916 63.200 0.021 0.000 0.962 14 S HN 0.337 nan 8.310 nan 0.000 0.433 15 K N 0.581 121.024 120.400 0.071 0.000 2.063 15 K HA -0.138 4.179 4.320 -0.005 0.000 0.208 15 K C 2.010 178.686 176.600 0.128 0.000 1.048 15 K CA 1.400 57.728 56.287 0.068 0.000 0.928 15 K CB -0.053 32.467 32.500 0.033 0.000 0.713 15 K HN 0.199 nan 8.250 nan 0.000 0.442 16 E N 0.363 120.702 120.200 0.232 0.000 2.072 16 E HA -0.177 4.171 4.350 -0.005 0.000 0.191 16 E C 2.063 179.003 176.600 0.567 0.000 0.985 16 E CA 0.845 57.530 56.400 0.474 0.000 0.801 16 E CB -0.166 29.877 29.700 0.571 0.000 0.750 16 E HN 0.309 nan 8.360 nan 0.000 0.452 17 R N 1.246 121.999 120.500 0.421 0.000 2.082 17 R HA -0.154 4.183 4.340 -0.005 0.000 0.234 17 R C 2.418 178.869 176.300 0.252 0.000 1.136 17 R CA 1.932 58.136 56.100 0.174 0.000 0.935 17 R CB -0.120 30.174 30.300 -0.009 0.000 0.842 17 R HN -0.010 nan 8.270 nan 0.000 0.430 18 K N -0.176 120.314 120.400 0.150 0.000 2.063 18 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 18 K C 1.954 178.601 176.600 0.079 0.000 1.048 18 K CA 1.992 58.343 56.287 0.107 0.000 0.928 18 K CB -0.033 32.504 32.500 0.062 0.000 0.713 18 K HN 0.141 nan 8.250 nan 0.000 0.442 19 S N -0.070 115.638 115.700 0.014 0.000 2.368 19 S HA -0.102 4.365 4.470 -0.005 0.000 0.224 19 S C 1.589 176.065 174.600 -0.206 0.000 1.029 19 S CA 0.887 58.987 58.200 -0.167 0.000 0.988 19 S CB -0.263 62.702 63.200 -0.391 0.000 0.838 19 S HN 0.449 nan 8.310 nan 0.000 0.462 20 H N -1.345 117.779 119.070 0.089 0.000 2.595 20 H HA 0.313 4.867 4.556 -0.004 0.000 0.265 20 H C -0.532 174.700 175.328 -0.160 0.000 0.953 20 H CA 0.191 56.201 56.048 -0.063 0.000 1.197 20 H CB 0.236 29.879 29.762 -0.198 0.000 1.438 20 H HN 0.310 nan 8.280 nan 0.000 0.531 21 F N 1.622 121.700 119.950 0.212 0.000 2.482 21 F HA 0.274 4.798 4.527 -0.005 0.000 0.331 21 F C 0.765 176.648 175.800 0.139 0.000 1.115 21 F CA -1.265 56.867 58.000 0.220 0.000 0.955 21 F CB 1.481 40.580 39.000 0.164 0.000 1.136 21 F HN -0.124 nan 8.300 nan 0.000 0.452 22 I N 0.026 120.767 120.570 0.284 0.000 2.882 22 I HA 0.346 4.513 4.170 -0.005 0.000 0.286 22 I C 0.657 176.906 176.117 0.220 0.000 1.139 22 I CA -0.641 60.785 61.300 0.209 0.000 1.379 22 I CB 0.892 38.989 38.000 0.163 0.000 1.410 22 I HN 0.691 nan 8.210 nan 0.000 0.594 23 T N 1.856 116.528 114.554 0.196 0.000 2.908 23 T HA 0.126 4.473 4.350 -0.005 0.000 0.325 23 T C -1.627 173.170 174.700 0.161 0.000 1.092 23 T CA -0.677 61.529 62.100 0.177 0.000 1.125 23 T CB 0.368 69.360 68.868 0.207 0.000 1.016 23 T HN 0.587 nan 8.240 nan 0.000 0.550 24 P HA -0.064 nan 4.420 nan 0.000 0.216 24 P C 1.207 178.566 177.300 0.097 0.000 1.153 24 P CA 0.879 64.028 63.100 0.083 0.000 0.858 24 P CB -0.130 31.609 31.700 0.065 0.000 0.789 25 F N 0.473 120.427 119.950 0.007 0.000 2.146 25 F HA -0.087 4.438 4.527 -0.004 0.000 0.298 25 F C 2.219 177.953 175.800 -0.109 0.000 1.096 25 F CA 1.421 59.384 58.000 -0.063 0.000 1.275 25 F CB -0.816 38.139 39.000 -0.075 0.000 1.008 25 F HN -0.153 nan 8.300 nan 0.000 0.480 26 A N 0.382 123.277 122.820 0.125 0.000 1.908 26 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 26 A C 2.105 179.755 177.584 0.111 0.000 1.181 26 A CA 1.914 54.082 52.037 0.219 0.000 0.627 26 A CB -1.291 17.968 19.000 0.431 0.000 0.818 26 A HN 0.516 nan 8.150 nan 0.000 0.445 27 L N -0.258 121.008 121.223 0.071 0.000 2.056 27 L HA -0.085 4.253 4.340 -0.005 0.000 0.207 27 L C 2.370 179.231 176.870 -0.014 0.000 1.078 27 L CA 1.840 56.711 54.840 0.052 0.000 0.749 27 L CB -0.473 41.630 42.059 0.073 0.000 0.901 27 L HN 0.141 nan 8.230 nan 0.000 0.433 28 V N -1.037 118.808 119.914 -0.114 0.000 2.343 28 V HA -0.322 3.795 4.120 -0.005 0.000 0.247 28 V C 2.272 178.235 176.094 -0.218 0.000 1.051 28 V CA 2.072 64.270 62.300 -0.171 0.000 1.036 28 V CB -0.884 30.795 31.823 -0.240 0.000 0.654 28 V HN 0.620 nan 8.190 nan 0.000 0.451 29 Y N 1.204 121.173 120.300 -0.551 0.000 2.181 29 Y HA -0.266 4.281 4.550 -0.005 0.000 0.288 29 Y C 2.664 178.532 175.900 -0.054 0.000 1.146 29 Y CA 2.355 60.182 58.100 -0.455 0.000 1.164 29 Y CB -0.151 37.904 38.460 -0.675 0.000 0.982 29 Y HN 0.156 nan 8.280 nan 0.000 0.515 30 K N -0.756 119.739 120.400 0.159 0.000 2.074 30 K HA -0.196 4.121 4.320 -0.005 0.000 0.209 30 K C 1.868 178.490 176.600 0.037 0.000 1.048 30 K CA 2.145 58.515 56.287 0.138 0.000 0.926 30 K CB -0.331 32.246 32.500 0.128 0.000 0.713 30 K HN 0.309 nan 8.250 nan 0.000 0.444 31 T N 0.530 115.101 114.554 0.030 0.000 2.812 31 T HA -0.101 4.246 4.350 -0.005 0.000 0.264 31 T C 1.348 176.089 174.700 0.069 0.000 1.042 31 T CA 1.167 63.288 62.100 0.036 0.000 1.140 31 T CB -0.387 68.505 68.868 0.040 0.000 0.870 31 T HN 0.295 nan 8.240 nan 0.000 0.445 32 F N 1.533 121.428 119.950 -0.092 0.000 2.087 32 F HA -0.275 4.249 4.527 -0.005 0.000 0.299 32 F C 2.397 178.118 175.800 -0.131 0.000 1.100 32 F CA 1.339 59.311 58.000 -0.047 0.000 1.226 32 F CB -0.531 38.303 39.000 -0.277 0.000 0.983 32 F HN 0.190 nan 8.300 nan 0.000 0.479 33 C N 0.062 119.315 119.300 -0.078 0.000 2.466 33 C HA -0.116 4.341 4.460 -0.005 0.000 0.278 33 C C 2.401 177.308 174.990 -0.138 0.000 1.288 33 C CA 0.847 59.776 59.018 -0.147 0.000 1.722 33 C CB -1.126 26.545 27.740 -0.116 0.000 2.017 33 C HN 0.477 nan 8.230 nan 0.000 0.488 34 D N 1.192 121.538 120.400 -0.089 0.000 2.123 34 D HA -0.082 4.555 4.640 -0.005 0.000 0.196 34 D C 1.760 177.967 176.300 -0.154 0.000 0.992 34 D CA 1.099 55.046 54.000 -0.088 0.000 0.833 34 D CB -0.392 40.381 40.800 -0.045 0.000 0.954 34 D HN 0.436 nan 8.370 nan 0.000 0.455 35 L N -0.583 120.515 121.223 -0.209 0.000 2.599 35 L HA 0.143 4.480 4.340 -0.005 0.000 0.230 35 L C 1.451 177.944 176.870 -0.629 0.000 1.141 35 L CA 0.357 54.969 54.840 -0.380 0.000 0.877 35 L CB -0.216 41.628 42.059 -0.358 0.000 1.009 35 L HN 0.142 nan 8.230 nan 0.000 0.447 36 G N -1.104 107.410 108.800 -0.476 0.000 2.148 36 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.254 36 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.254 36 G C 0.444 174.992 174.900 -0.586 0.000 0.981 36 G CA 0.329 45.153 45.100 -0.460 0.000 0.670 36 G HN 0.333 nan 8.290 nan 0.000 0.528 37 Y N 1.389 121.330 120.300 -0.598 0.000 2.509 37 Y HA 0.026 4.573 4.550 -0.005 0.000 0.293 37 Y C 2.419 177.854 175.900 -0.776 0.000 1.133 37 Y CA 1.144 58.765 58.100 -0.798 0.000 1.283 37 Y CB -0.021 37.788 38.460 -1.086 0.000 1.001 37 Y HN 0.517 nan 8.280 nan 0.000 0.555 38 D N -0.855 119.190 120.400 -0.591 0.000 2.378 38 D HA -0.111 4.526 4.640 -0.005 0.000 0.227 38 D C 0.986 177.389 176.300 0.172 0.000 1.012 38 D CA 0.662 54.571 54.000 -0.152 0.000 0.905 38 D CB -0.016 40.757 40.800 -0.046 0.000 0.895 38 D HN 0.299 nan 8.370 nan 0.000 0.532 39 Q N -0.486 119.326 119.800 0.019 0.000 2.140 39 Q HA 0.127 4.464 4.340 -0.005 0.000 0.227 39 Q C -0.030 175.978 176.000 0.014 0.000 0.798 39 Q CA -0.141 55.691 55.803 0.048 0.000 0.987 39 Q CB 1.120 29.843 28.738 -0.026 0.000 1.161 39 Q HN 0.095 nan 8.270 nan 0.000 0.480 40 K N 2.955 123.341 120.400 -0.022 0.000 2.270 40 K HA 0.129 4.446 4.320 -0.005 0.000 0.276 40 K C 0.474 177.185 176.600 0.184 0.000 1.023 40 K CA -0.270 55.955 56.287 -0.103 0.000 0.955 40 K CB 0.593 32.762 32.500 -0.553 0.000 0.975 40 K HN 0.178 nan 8.250 nan 0.000 0.471 41 N N -0.141 118.642 118.700 0.139 0.000 2.354 41 N HA -0.043 4.694 4.740 -0.005 0.000 0.246 41 N C 0.642 176.349 175.510 0.328 0.000 1.285 41 N CA 0.165 53.343 53.050 0.213 0.000 0.925 41 N CB 0.518 39.086 38.487 0.134 0.000 1.174 41 N HN 0.411 nan 8.380 nan 0.000 0.478 42 S N -0.637 115.238 115.700 0.292 0.000 2.423 42 S HA -0.144 4.323 4.470 -0.005 0.000 0.231 42 S C 0.914 175.680 174.600 0.276 0.000 1.014 42 S CA 0.926 59.324 58.200 0.331 0.000 0.965 42 S CB -0.258 63.060 63.200 0.196 0.000 0.785 42 S HN 0.590 nan 8.310 nan 0.000 0.495 43 D N 0.646 121.157 120.400 0.185 0.000 2.178 43 D HA -0.052 4.585 4.640 -0.005 0.000 0.201 43 D C 1.474 177.822 176.300 0.081 0.000 0.980 43 D CA 0.895 54.964 54.000 0.115 0.000 0.842 43 D CB -0.477 40.374 40.800 0.085 0.000 0.948 43 D HN 0.581 nan 8.370 nan 0.000 0.472 44 Y N 0.189 120.472 120.300 -0.029 0.000 2.128 44 Y HA -0.276 4.271 4.550 -0.005 0.000 0.284 44 Y C 1.887 177.641 175.900 -0.242 0.000 1.154 44 Y CA 1.652 59.645 58.100 -0.178 0.000 1.149 44 Y CB -0.434 37.828 38.460 -0.330 0.000 0.976 44 Y HN -0.110 nan 8.280 nan 0.000 0.505 45 F N -1.217 118.784 119.950 0.085 0.000 2.325 45 F HA -0.133 4.392 4.527 -0.005 0.000 0.299 45 F C 2.047 177.781 175.800 -0.110 0.000 1.090 45 F CA 0.693 58.648 58.000 -0.075 0.000 1.392 45 F CB -0.660 38.281 39.000 -0.098 0.000 1.053 45 F HN 0.147 nan 8.300 nan 0.000 0.521 46 L N 0.327 121.613 121.223 0.104 0.000 2.109 46 L HA -0.096 4.241 4.340 -0.005 0.000 0.207 46 L C 1.820 178.687 176.870 -0.005 0.000 1.086 46 L CA 1.795 56.668 54.840 0.054 0.000 0.760 46 L CB -0.836 41.261 42.059 0.063 0.000 0.910 46 L HN 0.010 nan 8.230 nan 0.000 0.437 47 N N -0.600 118.052 118.700 -0.079 0.000 2.409 47 N HA 0.044 4.781 4.740 -0.005 0.000 0.174 47 N C 0.373 175.788 175.510 -0.158 0.000 1.037 47 N CA 0.535 53.521 53.050 -0.107 0.000 0.898 47 N CB 0.040 38.458 38.487 -0.116 0.000 1.010 47 N HN 0.431 nan 8.380 nan 0.000 0.445 48 N N 0.785 119.316 118.700 -0.282 0.000 2.416 48 N HA 0.153 4.891 4.740 -0.005 0.000 0.267 48 N C -1.913 173.524 175.510 -0.121 0.000 1.294 48 N CA -0.763 52.111 53.050 -0.293 0.000 0.891 48 N CB 1.518 39.583 38.487 -0.703 0.000 1.238 48 N HN 0.194 nan 8.380 nan 0.000 0.508 49 P HA -0.035 nan 4.420 nan 0.000 0.217 49 P C 1.362 178.727 177.300 0.110 0.000 1.150 49 P CA 1.134 64.284 63.100 0.084 0.000 0.832 49 P CB 0.361 32.131 31.700 0.117 0.000 0.787 50 S N 0.788 116.577 115.700 0.148 0.000 2.368 50 S HA -0.175 4.292 4.470 -0.005 0.000 0.225 50 S C 2.022 176.675 174.600 0.089 0.000 1.030 50 S CA 1.746 60.051 58.200 0.174 0.000 0.999 50 S CB -0.784 62.562 63.200 0.243 0.000 0.844 50 S HN 0.510 nan 8.310 nan 0.000 0.459 51 E N 0.582 120.824 120.200 0.071 0.000 2.107 51 E HA -0.213 4.134 4.350 -0.005 0.000 0.191 51 E C 1.990 178.633 176.600 0.072 0.000 0.982 51 E CA 1.098 57.535 56.400 0.062 0.000 0.809 51 E CB -0.673 29.059 29.700 0.054 0.000 0.756 51 E HN 0.647 nan 8.360 nan 0.000 0.459 52 Y N 1.939 122.209 120.300 -0.050 0.000 2.081 52 Y HA -0.242 4.306 4.550 -0.004 0.000 0.280 52 Y C 2.035 177.852 175.900 -0.139 0.000 1.163 52 Y CA 2.013 60.018 58.100 -0.158 0.000 1.135 52 Y CB -0.292 38.030 38.460 -0.230 0.000 0.970 52 Y HN -0.014 nan 8.280 nan 0.000 0.498 53 I N -0.082 120.314 120.570 -0.290 0.000 2.163 53 I HA -0.348 3.819 4.170 -0.005 0.000 0.243 53 I C 2.234 178.212 176.117 -0.231 0.000 1.085 53 I CA 1.214 62.303 61.300 -0.352 0.000 1.347 53 I CB -0.440 37.416 38.000 -0.240 0.000 1.044 53 I HN 0.308 nan 8.210 nan 0.000 0.408 54 I N 0.847 121.351 120.570 -0.109 0.000 2.252 54 I HA -0.231 3.936 4.170 -0.005 0.000 0.245 54 I C 2.828 178.915 176.117 -0.050 0.000 1.102 54 I CA 1.663 62.931 61.300 -0.052 0.000 1.385 54 I CB -1.596 36.404 38.000 -0.001 0.000 1.064 54 I HN 0.182 nan 8.210 nan 0.000 0.414 55 A N 0.500 123.295 122.820 -0.042 0.000 1.933 55 A HA -0.197 4.120 4.320 -0.005 0.000 0.218 55 A C 2.326 179.894 177.584 -0.026 0.000 1.175 55 A CA 1.422 53.465 52.037 0.011 0.000 0.628 55 A CB -0.405 18.666 19.000 0.118 0.000 0.814 55 A HN 0.253 nan 8.150 nan 0.000 0.444 56 M N -0.799 118.691 119.600 -0.184 0.000 2.077 56 M HA -0.084 4.394 4.480 -0.005 0.000 0.261 56 M C 2.275 178.530 176.300 -0.074 0.000 1.070 56 M CA 1.284 56.470 55.300 -0.189 0.000 1.125 56 M CB -1.130 31.173 32.600 -0.495 0.000 1.339 56 M HN 0.364 nan 8.290 nan 0.000 0.409 57 R N 0.630 121.081 120.500 -0.081 0.000 2.094 57 R HA -0.168 4.169 4.340 -0.005 0.000 0.239 57 R C 2.156 178.490 176.300 0.056 0.000 1.137 57 R CA 1.512 57.601 56.100 -0.019 0.000 0.943 57 R CB -0.738 29.525 30.300 -0.061 0.000 0.850 57 R HN 0.467 nan 8.270 nan 0.000 0.433 58 K N 0.221 120.648 120.400 0.045 0.000 2.032 58 K HA -0.107 4.211 4.320 -0.005 0.000 0.209 58 K C 1.937 178.624 176.600 0.144 0.000 1.048 58 K CA 1.386 57.732 56.287 0.099 0.000 0.927 58 K CB -0.144 32.392 32.500 0.061 0.000 0.712 58 K HN 0.266 nan 8.250 nan 0.000 0.441 59 N N 0.520 119.277 118.700 0.095 0.000 2.216 59 N HA -0.112 4.625 4.740 -0.005 0.000 0.183 59 N C 1.982 177.559 175.510 0.112 0.000 1.017 59 N CA 0.969 54.072 53.050 0.088 0.000 0.861 59 N CB -0.294 38.225 38.487 0.053 0.000 0.986 59 N HN 0.212 nan 8.380 nan 0.000 0.428 60 C N 0.648 120.021 119.300 0.121 0.000 2.398 60 C HA -0.133 4.325 4.460 -0.005 0.000 0.276 60 C C 2.509 177.652 174.990 0.256 0.000 1.222 60 C CA 0.286 59.393 59.018 0.147 0.000 1.746 60 C CB -1.334 26.474 27.740 0.113 0.000 2.039 60 C HN 0.618 nan 8.230 nan 0.000 0.470 61 W N 1.785 123.137 121.300 0.087 0.000 2.388 61 W HA -0.143 4.515 4.660 -0.004 0.000 0.294 61 W C 2.507 179.128 176.519 0.170 0.000 1.212 61 W CA 1.848 59.287 57.345 0.156 0.000 1.271 61 W CB -0.380 29.140 29.460 0.100 0.000 1.126 61 W HN 0.418 nan 8.180 nan 0.000 0.535 62 K N 1.080 121.591 120.400 0.185 0.000 2.103 62 K HA -0.292 4.025 4.320 -0.005 0.000 0.207 62 K C 1.977 178.576 176.600 -0.002 0.000 1.048 62 K CA 2.218 58.543 56.287 0.064 0.000 0.930 62 K CB -0.503 32.050 32.500 0.090 0.000 0.716 62 K HN 0.193 nan 8.250 nan 0.000 0.444 63 E N -0.616 119.604 120.200 0.034 0.000 2.076 63 E HA -0.162 4.185 4.350 -0.005 0.000 0.190 63 E C 1.833 178.445 176.600 0.019 0.000 0.979 63 E CA 0.743 57.147 56.400 0.005 0.000 0.807 63 E CB -0.259 29.446 29.700 0.007 0.000 0.761 63 E HN 0.390 nan 8.360 nan 0.000 0.454 64 F N 1.635 121.525 119.950 -0.099 0.000 2.128 64 F HA -0.054 4.471 4.527 -0.003 0.000 0.295 64 F C 2.207 177.911 175.800 -0.160 0.000 1.100 64 F CA 1.688 59.646 58.000 -0.070 0.000 1.260 64 F CB -0.206 38.730 39.000 -0.106 0.000 1.009 64 F HN 0.031 nan 8.300 nan 0.000 0.476 65 E N 1.133 121.005 120.200 -0.546 0.000 2.051 65 E HA -0.135 4.212 4.350 -0.005 0.000 0.192 65 E C -0.433 175.946 176.600 -0.369 0.000 0.991 65 E CA 1.661 57.632 56.400 -0.715 0.000 0.799 65 E CB -1.662 27.485 29.700 -0.920 0.000 0.748 65 E HN 0.278 nan 8.360 nan 0.000 0.449 66 P HA -0.142 nan 4.420 nan 0.000 0.218 66 P C 1.339 178.623 177.300 -0.026 0.000 1.148 66 P CA 0.977 64.029 63.100 -0.080 0.000 0.822 66 P CB -0.185 31.502 31.700 -0.023 0.000 0.784 67 F N 1.217 121.033 119.950 -0.223 0.000 2.163 67 F HA -0.062 4.462 4.527 -0.005 0.000 0.297 67 F C 2.502 178.225 175.800 -0.128 0.000 1.094 67 F CA 1.258 59.154 58.000 -0.174 0.000 1.290 67 F CB -0.533 38.380 39.000 -0.145 0.000 1.017 67 F HN -0.090 nan 8.300 nan 0.000 0.483 68 E N 0.032 120.068 120.200 -0.273 0.000 2.072 68 E HA -0.234 4.113 4.350 -0.005 0.000 0.191 68 E C 2.332 178.888 176.600 -0.073 0.000 0.985 68 E CA 0.915 57.146 56.400 -0.281 0.000 0.801 68 E CB -0.118 29.086 29.700 -0.827 0.000 0.750 68 E HN 0.287 nan 8.360 nan 0.000 0.452 69 K N 0.587 120.909 120.400 -0.130 0.000 2.063 69 K HA -0.222 4.095 4.320 -0.005 0.000 0.208 69 K C 2.135 178.703 176.600 -0.054 0.000 1.048 69 K CA 1.985 58.233 56.287 -0.065 0.000 0.928 69 K CB -0.086 32.373 32.500 -0.069 0.000 0.713 69 K HN 0.285 nan 8.250 nan 0.000 0.442 70 E N -0.615 119.533 120.200 -0.087 0.000 2.152 70 E HA -0.182 4.165 4.350 -0.005 0.000 0.192 70 E C 1.984 178.507 176.600 -0.128 0.000 0.983 70 E CA 0.728 57.053 56.400 -0.124 0.000 0.818 70 E CB -0.542 29.060 29.700 -0.163 0.000 0.758 70 E HN 0.322 nan 8.360 nan 0.000 0.467 71 F N 2.604 122.405 119.950 -0.248 0.000 2.186 71 F HA -0.104 4.421 4.527 -0.004 0.000 0.299 71 F C 2.015 177.781 175.800 -0.058 0.000 1.090 71 F CA 1.867 59.765 58.000 -0.170 0.000 1.307 71 F CB -0.252 38.737 39.000 -0.017 0.000 1.019 71 F HN -0.090 nan 8.300 nan 0.000 0.489 72 T N -0.513 114.036 114.554 -0.008 0.000 2.701 72 T HA -0.160 4.188 4.350 -0.005 0.000 0.263 72 T C 1.880 176.520 174.700 -0.100 0.000 1.040 72 T CA 2.012 64.078 62.100 -0.057 0.000 1.147 72 T CB -0.707 68.192 68.868 0.051 0.000 0.865 72 T HN 0.273 nan 8.240 nan 0.000 0.426 73 T N 1.592 116.091 114.554 -0.092 0.000 2.699 73 T HA -0.156 4.191 4.350 -0.005 0.000 0.268 73 T C 2.051 176.648 174.700 -0.172 0.000 1.036 73 T CA 1.462 63.496 62.100 -0.110 0.000 1.147 73 T CB -0.206 68.596 68.868 -0.110 0.000 0.862 73 T HN 0.308 nan 8.240 nan 0.000 0.446 74 R N -0.016 120.342 120.500 -0.237 0.000 2.075 74 R HA -0.042 4.295 4.340 -0.005 0.000 0.232 74 R C 2.372 178.473 176.300 -0.332 0.000 1.126 74 R CA 1.192 57.099 56.100 -0.323 0.000 0.963 74 R CB -0.189 29.919 30.300 -0.319 0.000 0.858 74 R HN 0.205 nan 8.270 nan 0.000 0.435 75 M N 0.639 120.074 119.600 -0.274 0.000 2.065 75 M HA -0.162 4.316 4.480 -0.005 0.000 0.259 75 M C 2.179 178.621 176.300 0.236 0.000 1.069 75 M CA 1.528 56.827 55.300 -0.003 0.000 1.110 75 M CB -0.943 31.522 32.600 -0.225 0.000 1.328 75 M HN 0.230 nan 8.290 nan 0.000 0.405 76 L N -0.522 120.772 121.223 0.118 0.000 2.447 76 L HA -0.182 4.155 4.340 -0.005 0.000 0.225 76 L C 1.895 178.768 176.870 0.004 0.000 1.148 76 L CA 0.546 55.466 54.840 0.134 0.000 0.808 76 L CB -0.537 41.612 42.059 0.151 0.000 0.928 76 L HN 0.279 nan 8.230 nan 0.000 0.448 77 S N -2.118 113.494 115.700 -0.147 0.000 2.503 77 S HA 0.025 4.493 4.470 -0.005 0.000 0.215 77 S C 1.241 175.664 174.600 -0.295 0.000 1.003 77 S CA -0.118 57.928 58.200 -0.256 0.000 0.910 77 S CB -0.014 62.982 63.200 -0.341 0.000 0.790 77 S HN 0.379 nan 8.310 nan 0.000 0.514 78 Y N 2.022 122.296 120.300 -0.044 0.000 2.584 78 Y HA 0.095 4.643 4.550 -0.003 0.000 0.317 78 Y C 1.110 176.905 175.900 -0.174 0.000 1.208 78 Y CA -0.142 57.930 58.100 -0.047 0.000 1.299 78 Y CB -0.218 38.282 38.460 0.067 0.000 1.047 78 Y HN 0.268 nan 8.280 nan 0.000 0.506 79 L N -3.796 117.310 121.223 -0.194 0.000 3.515 79 L HA 0.387 4.724 4.340 -0.005 0.000 0.322 79 L C -0.285 176.315 176.870 -0.450 0.000 1.225 79 L CA -0.654 53.903 54.840 -0.472 0.000 1.104 79 L CB -0.681 40.821 42.059 -0.928 0.000 1.506 79 L HN -0.153 nan 8.230 nan 0.000 0.624 80 I N 2.140 122.609 120.570 -0.168 0.000 2.648 80 I HA 0.149 4.317 4.170 -0.005 0.000 0.284 80 I C -0.061 176.028 176.117 -0.047 0.000 1.153 80 I CA 0.520 61.797 61.300 -0.040 0.000 1.426 80 I CB 0.514 38.480 38.000 -0.056 0.000 1.381 80 I HN 0.149 nan 8.210 nan 0.000 0.571 81 D N 5.730 126.143 120.400 0.023 0.000 2.432 81 D HA 0.068 4.705 4.640 -0.005 0.000 0.265 81 D C 0.845 177.164 176.300 0.031 0.000 1.160 81 D CA -0.306 53.711 54.000 0.029 0.000 0.911 81 D CB 0.947 41.794 40.800 0.079 0.000 1.052 81 D HN 0.534 nan 8.370 nan 0.000 0.508 82 E N 2.013 122.218 120.200 0.008 0.000 2.097 82 E HA -0.220 4.128 4.350 -0.005 0.000 0.196 82 E C 1.212 177.818 176.600 0.010 0.000 1.000 82 E CA 1.584 57.986 56.400 0.004 0.000 0.804 82 E CB 0.286 29.982 29.700 -0.007 0.000 0.740 82 E HN 0.342 nan 8.360 nan 0.000 0.454 83 E N 0.064 120.272 120.200 0.012 0.000 2.152 83 E HA -0.096 4.251 4.350 -0.005 0.000 0.192 83 E C 2.199 178.810 176.600 0.017 0.000 0.983 83 E CA 0.554 56.962 56.400 0.013 0.000 0.818 83 E CB -0.173 29.534 29.700 0.011 0.000 0.758 83 E HN 0.306 nan 8.360 nan 0.000 0.467 84 R N 0.326 120.843 120.500 0.027 0.000 2.073 84 R HA 0.022 4.360 4.340 -0.005 0.000 0.234 84 R C 1.576 177.892 176.300 0.027 0.000 1.134 84 R CA 0.894 57.013 56.100 0.031 0.000 0.952 84 R CB -0.031 30.301 30.300 0.054 0.000 0.850 84 R HN 0.123 nan 8.270 nan 0.000 0.433 85 I N 1.730 122.320 120.570 0.033 0.000 3.764 85 I HA 0.009 4.177 4.170 -0.005 0.000 0.336 85 I C 1.037 177.163 176.117 0.015 0.000 1.465 85 I CA -0.048 61.268 61.300 0.028 0.000 1.221 85 I CB 0.113 38.138 38.000 0.041 0.000 1.348 85 I HN 0.071 nan 8.210 nan 0.000 0.432 86 K N 1.532 121.939 120.400 0.012 0.000 1.965 86 K HA -0.112 4.205 4.320 -0.005 0.000 0.214 86 K C 0.375 176.979 176.600 0.007 0.000 1.046 86 K CA 1.533 57.825 56.287 0.008 0.000 0.944 86 K CB 0.068 32.572 32.500 0.007 0.000 0.726 86 K HN 0.303 nan 8.250 nan 0.000 0.441 87 D N 0.166 120.571 120.400 0.009 0.000 2.755 87 D HA 0.188 4.825 4.640 -0.005 0.000 0.257 87 D C -0.138 176.170 176.300 0.014 0.000 1.291 87 D CA 0.065 54.071 54.000 0.010 0.000 0.836 87 D CB 0.108 40.913 40.800 0.009 0.000 1.059 87 D HN 0.097 nan 8.370 nan 0.000 0.486 88 M N 0.453 120.062 119.600 0.015 0.000 2.274 88 M HA 0.206 4.683 4.480 -0.005 0.000 0.344 88 M C 0.859 177.175 176.300 0.026 0.000 1.161 88 M CA -0.534 54.778 55.300 0.020 0.000 1.126 88 M CB 1.376 33.985 32.600 0.015 0.000 1.522 88 M HN -0.062 nan 8.290 nan 0.000 0.461 89 S N 1.953 117.679 115.700 0.043 0.000 2.585 89 S HA 0.212 4.679 4.470 -0.005 0.000 0.273 89 S C -1.831 172.803 174.600 0.057 0.000 1.339 89 S CA -1.145 57.090 58.200 0.058 0.000 1.028 89 S CB 0.194 63.450 63.200 0.093 0.000 0.906 89 S HN 0.506 nan 8.310 nan 0.000 0.528 90 P HA -0.215 nan 4.420 nan 0.000 0.217 90 P C 1.215 178.554 177.300 0.065 0.000 1.151 90 P CA 1.525 64.650 63.100 0.043 0.000 0.849 90 P CB -0.214 31.511 31.700 0.042 0.000 0.787 91 Y N 1.558 121.857 120.300 -0.001 0.000 2.200 91 Y HA -0.157 4.390 4.550 -0.006 0.000 0.290 91 Y C 1.876 177.784 175.900 0.013 0.000 1.137 91 Y CA 1.825 59.928 58.100 0.005 0.000 1.163 91 Y CB -0.784 37.678 38.460 0.004 0.000 0.988 91 Y HN -0.147 nan 8.280 nan 0.000 0.518 92 D N 0.320 120.695 120.400 -0.042 0.000 2.183 92 D HA -0.106 4.531 4.640 -0.005 0.000 0.203 92 D C 2.267 178.508 176.300 -0.098 0.000 0.969 92 D CA 1.191 55.124 54.000 -0.112 0.000 0.842 92 D CB -0.505 40.310 40.800 0.025 0.000 0.957 92 D HN 0.503 nan 8.370 nan 0.000 0.484 93 A N 1.247 124.039 122.820 -0.047 0.000 1.865 93 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 93 A C 2.358 179.935 177.584 -0.012 0.000 1.191 93 A CA 1.038 53.065 52.037 -0.016 0.000 0.623 93 A CB -0.785 18.208 19.000 -0.012 0.000 0.826 93 A HN 0.181 nan 8.150 nan 0.000 0.444 94 I N -1.383 119.147 120.570 -0.067 0.000 2.226 94 I HA -0.240 3.928 4.170 -0.005 0.000 0.245 94 I C 2.773 178.856 176.117 -0.057 0.000 1.100 94 I CA 1.196 62.462 61.300 -0.057 0.000 1.374 94 I CB -0.490 37.459 38.000 -0.086 0.000 1.057 94 I HN 0.281 nan 8.210 nan 0.000 0.413 95 R N 1.190 121.551 120.500 -0.231 0.000 2.094 95 R HA -0.257 4.080 4.340 -0.005 0.000 0.239 95 R C 1.903 178.140 176.300 -0.106 0.000 1.137 95 R CA 2.516 58.463 56.100 -0.255 0.000 0.943 95 R CB -0.797 29.235 30.300 -0.447 0.000 0.850 95 R HN 0.383 nan 8.270 nan 0.000 0.433 96 D N -0.727 119.630 120.400 -0.072 0.000 2.116 96 D HA -0.210 4.427 4.640 -0.005 0.000 0.193 96 D C 1.901 178.172 176.300 -0.048 0.000 0.998 96 D CA 1.386 55.350 54.000 -0.060 0.000 0.836 96 D CB -0.242 40.543 40.800 -0.024 0.000 0.951 96 D HN 0.205 nan 8.370 nan 0.000 0.449 97 F N 0.714 120.630 119.950 -0.057 0.000 2.095 97 F HA -0.183 4.343 4.527 -0.002 0.000 0.298 97 F C 2.549 178.362 175.800 0.022 0.000 1.104 97 F CA 2.214 60.254 58.000 0.067 0.000 1.232 97 F CB -0.858 38.197 39.000 0.091 0.000 0.987 97 F HN 0.100 nan 8.300 nan 0.000 0.475 98 T N -2.058 112.590 114.554 0.157 0.000 3.051 98 T HA -0.158 4.189 4.350 -0.005 0.000 0.269 98 T C 1.753 176.421 174.700 -0.054 0.000 1.127 98 T CA 1.325 63.463 62.100 0.063 0.000 1.107 98 T CB -0.281 68.629 68.868 0.070 0.000 0.898 98 T HN 0.352 nan 8.240 nan 0.000 0.517 99 M N -0.329 119.194 119.600 -0.129 0.000 2.657 99 M HA 0.243 4.720 4.480 -0.005 0.000 0.262 99 M C 2.285 178.413 176.300 -0.287 0.000 1.213 99 M CA 0.577 55.778 55.300 -0.164 0.000 1.182 99 M CB 0.069 32.586 32.600 -0.138 0.000 1.303 99 M HN 0.134 nan 8.290 nan 0.000 0.501 100 E N 0.275 120.150 120.200 -0.542 0.000 2.158 100 E HA -0.041 4.307 4.350 -0.005 0.000 0.191 100 E C -0.049 175.998 176.600 -0.923 0.000 0.982 100 E CA 1.116 56.972 56.400 -0.907 0.000 0.823 100 E CB 0.182 28.949 29.700 -1.555 0.000 0.766 100 E HN 0.542 nan 8.360 nan 0.000 0.468 101 Y N -0.923 119.201 120.300 -0.294 0.000 2.480 101 Y HA 0.279 4.826 4.550 -0.005 0.000 0.356 101 Y C -1.851 174.030 175.900 -0.032 0.000 0.922 101 Y CA -1.858 56.090 58.100 -0.254 0.000 1.146 101 Y CB 0.913 38.941 38.460 -0.720 0.000 1.185 101 Y HN 0.024 nan 8.280 nan 0.000 0.624 102 P HA -0.078 nan 4.420 nan 0.000 0.217 102 P C 1.444 178.855 177.300 0.185 0.000 1.154 102 P CA 1.586 64.748 63.100 0.103 0.000 0.841 102 P CB 0.342 32.060 31.700 0.030 0.000 0.788 103 T N -1.505 113.148 114.554 0.165 0.000 2.867 103 T HA -0.133 4.214 4.350 -0.005 0.000 0.268 103 T C 1.447 176.247 174.700 0.166 0.000 1.057 103 T CA 1.487 63.666 62.100 0.132 0.000 1.136 103 T CB -1.013 67.848 68.868 -0.012 0.000 0.874 103 T HN 0.254 nan 8.240 nan 0.000 0.466 104 H N 1.121 120.296 119.070 0.176 0.000 2.270 104 H HA 0.104 4.657 4.556 -0.004 0.000 0.299 104 H C 2.241 177.773 175.328 0.341 0.000 1.077 104 H CA 1.248 57.439 56.048 0.239 0.000 1.294 104 H CB -0.586 29.072 29.762 -0.174 0.000 1.371 104 H HN 0.227 nan 8.280 nan 0.000 0.491 105 I N -0.198 120.581 120.570 0.347 0.000 2.118 105 I HA -0.365 3.803 4.170 -0.005 0.000 0.241 105 I C 2.259 178.535 176.117 0.265 0.000 1.070 105 I CA 1.831 63.301 61.300 0.282 0.000 1.327 105 I CB -0.391 37.731 38.000 0.203 0.000 1.034 105 I HN 0.246 nan 8.210 nan 0.000 0.405 106 Y N 2.064 122.457 120.300 0.155 0.000 2.128 106 Y HA -0.319 4.228 4.550 -0.005 0.000 0.284 106 Y C 2.197 178.167 175.900 0.117 0.000 1.154 106 Y CA 1.932 60.102 58.100 0.117 0.000 1.149 106 Y CB -0.373 38.136 38.460 0.083 0.000 0.976 106 Y HN 0.206 nan 8.280 nan 0.000 0.505 107 D N 0.204 120.652 120.400 0.079 0.000 2.144 107 D HA -0.177 4.461 4.640 -0.005 0.000 0.199 107 D C 2.155 178.413 176.300 -0.071 0.000 0.984 107 D CA 1.421 55.404 54.000 -0.027 0.000 0.834 107 D CB -0.568 40.298 40.800 0.110 0.000 0.955 107 D HN 0.434 nan 8.370 nan 0.000 0.465 108 L N 0.968 122.215 121.223 0.041 0.000 1.994 108 L HA -0.055 4.282 4.340 -0.005 0.000 0.208 108 L C 2.082 178.950 176.870 -0.004 0.000 1.071 108 L CA 2.049 56.892 54.840 0.005 0.000 0.745 108 L CB -0.942 41.200 42.059 0.138 0.000 0.892 108 L HN -0.020 nan 8.230 nan 0.000 0.431 109 A N -0.653 122.158 122.820 -0.014 0.000 1.972 109 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 109 A C 2.236 179.754 177.584 -0.111 0.000 1.169 109 A CA 1.789 53.810 52.037 -0.026 0.000 0.635 109 A CB -1.003 18.000 19.000 0.005 0.000 0.810 109 A HN 0.525 nan 8.150 nan 0.000 0.446 110 L N -0.252 120.795 121.223 -0.293 0.000 2.017 110 L HA -0.099 4.238 4.340 -0.005 0.000 0.208 110 L C 2.586 179.382 176.870 -0.123 0.000 1.073 110 L CA 2.614 57.275 54.840 -0.297 0.000 0.745 110 L CB -0.899 40.857 42.059 -0.504 0.000 0.894 110 L HN 0.330 nan 8.230 nan 0.000 0.432 111 S N -0.628 115.017 115.700 -0.091 0.000 2.368 111 S HA -0.184 4.283 4.470 -0.005 0.000 0.225 111 S C 1.862 176.461 174.600 -0.001 0.000 1.030 111 S CA 1.439 59.617 58.200 -0.036 0.000 0.999 111 S CB -0.400 62.784 63.200 -0.025 0.000 0.844 111 S HN 0.618 nan 8.310 nan 0.000 0.459 112 N N 0.823 119.541 118.700 0.030 0.000 2.043 112 N HA -0.094 4.643 4.740 -0.005 0.000 0.193 112 N C 1.929 177.481 175.510 0.071 0.000 1.037 112 N CA 1.909 55.002 53.050 0.071 0.000 0.851 112 N CB -1.330 37.223 38.487 0.109 0.000 1.027 112 N HN 0.439 nan 8.380 nan 0.000 0.422 113 T N 0.802 115.385 114.554 0.049 0.000 2.833 113 T HA -0.091 4.256 4.350 -0.005 0.000 0.269 113 T C 1.585 176.303 174.700 0.030 0.000 1.054 113 T CA 1.040 63.173 62.100 0.055 0.000 1.135 113 T CB -0.016 68.879 68.868 0.044 0.000 0.869 113 T HN 0.164 nan 8.240 nan 0.000 0.466 114 Q N 0.482 120.286 119.800 0.006 0.000 2.123 114 Q HA -0.008 4.330 4.340 -0.005 0.000 0.199 114 Q C 2.593 178.587 176.000 -0.010 0.000 0.966 114 Q CA 1.282 57.084 55.803 -0.002 0.000 0.845 114 Q CB -0.769 27.963 28.738 -0.011 0.000 0.907 114 Q HN 0.552 nan 8.270 nan 0.000 0.439 115 S N 0.750 116.440 115.700 -0.017 0.000 2.356 115 S HA -0.128 4.339 4.470 -0.005 0.000 0.223 115 S C 1.937 176.503 174.600 -0.057 0.000 1.032 115 S CA 0.838 59.009 58.200 -0.049 0.000 1.005 115 S CB 0.042 63.191 63.200 -0.086 0.000 0.867 115 S HN 0.288 nan 8.310 nan 0.000 0.449 116 R N 0.253 120.749 120.500 -0.006 0.000 2.105 116 R HA -0.017 4.321 4.340 -0.005 0.000 0.239 116 R C 2.736 179.027 176.300 -0.015 0.000 1.135 116 R CA 1.592 57.694 56.100 0.004 0.000 0.967 116 R CB -0.250 30.137 30.300 0.144 0.000 0.861 116 R HN 0.420 nan 8.270 nan 0.000 0.442 117 R N -0.466 120.033 120.500 -0.002 0.000 2.062 117 R HA -0.044 4.293 4.340 -0.005 0.000 0.229 117 R C 2.541 178.837 176.300 -0.007 0.000 1.128 117 R CA 1.453 57.552 56.100 -0.003 0.000 0.960 117 R CB -0.341 29.963 30.300 0.007 0.000 0.855 117 R HN 0.075 nan 8.270 nan 0.000 0.432 118 S N 0.454 116.147 115.700 -0.013 0.000 2.368 118 S HA -0.135 4.332 4.470 -0.005 0.000 0.225 118 S C 1.945 176.535 174.600 -0.015 0.000 1.030 118 S CA 1.244 59.438 58.200 -0.009 0.000 0.999 118 S CB 0.017 63.209 63.200 -0.014 0.000 0.844 118 S HN 0.230 nan 8.310 nan 0.000 0.459 119 R N 0.468 120.937 120.500 -0.051 0.000 2.090 119 R HA 0.112 4.449 4.340 -0.005 0.000 0.228 119 R C 2.689 178.960 176.300 -0.049 0.000 1.110 119 R CA 1.106 57.160 56.100 -0.075 0.000 0.973 119 R CB -0.551 29.636 30.300 -0.188 0.000 0.869 119 R HN 0.486 nan 8.270 nan 0.000 0.440 120 A N 0.830 123.621 122.820 -0.048 0.000 1.883 120 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 120 A C 2.353 179.964 177.584 0.045 0.000 1.186 120 A CA 1.883 53.905 52.037 -0.026 0.000 0.624 120 A CB -1.207 17.757 19.000 -0.060 0.000 0.822 120 A HN 0.467 nan 8.150 nan 0.000 0.444 121 G N -0.247 108.587 108.800 0.057 0.000 2.433 121 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.216 121 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.216 121 G C 1.643 176.618 174.900 0.126 0.000 1.186 121 G CA 1.495 46.668 45.100 0.121 0.000 0.779 121 G HN 0.525 nan 8.290 nan 0.000 0.543 122 K N 1.082 121.526 120.400 0.074 0.000 2.063 122 K HA -0.071 4.246 4.320 -0.005 0.000 0.208 122 K C 2.355 179.011 176.600 0.093 0.000 1.048 122 K CA 1.776 58.107 56.287 0.074 0.000 0.928 122 K CB -0.438 32.096 32.500 0.056 0.000 0.713 122 K HN 0.490 nan 8.250 nan 0.000 0.442 123 E N -0.975 119.273 120.200 0.081 0.000 2.106 123 E HA -0.154 4.193 4.350 -0.005 0.000 0.192 123 E C 1.817 178.496 176.600 0.131 0.000 0.984 123 E CA 0.902 57.348 56.400 0.076 0.000 0.806 123 E CB -0.293 29.430 29.700 0.037 0.000 0.750 123 E HN 0.246 nan 8.360 nan 0.000 0.458 124 F N 2.500 122.440 119.950 -0.017 0.000 2.069 124 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 124 F C 1.833 177.634 175.800 0.001 0.000 1.113 124 F CA 1.738 59.728 58.000 -0.017 0.000 1.214 124 F CB -0.351 38.649 39.000 0.001 0.000 0.978 124 F HN -0.082 nan 8.300 nan 0.000 0.474 125 E N -0.446 119.743 120.200 -0.019 0.000 2.085 125 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 125 E C 2.326 178.893 176.600 -0.056 0.000 0.994 125 E CA 1.771 58.101 56.400 -0.116 0.000 0.801 125 E CB -0.415 29.268 29.700 -0.028 0.000 0.743 125 E HN 0.286 nan 8.360 nan 0.000 0.453 126 S N 0.547 116.273 115.700 0.043 0.000 2.383 126 S HA -0.099 4.368 4.470 -0.005 0.000 0.227 126 S C 2.018 176.611 174.600 -0.011 0.000 1.026 126 S CA 0.717 58.982 58.200 0.108 0.000 0.981 126 S CB -0.155 63.153 63.200 0.181 0.000 0.818 126 S HN 0.183 nan 8.310 nan 0.000 0.472 127 I N 1.401 121.958 120.570 -0.022 0.000 2.179 127 I HA -0.194 3.974 4.170 -0.005 0.000 0.242 127 I C 2.017 178.160 176.117 0.043 0.000 1.088 127 I CA 1.158 62.461 61.300 0.004 0.000 1.357 127 I CB -0.320 37.669 38.000 -0.019 0.000 1.051 127 I HN 0.238 nan 8.210 nan 0.000 0.409 128 L N 0.164 121.322 121.223 -0.108 0.000 2.093 128 L HA -0.211 4.127 4.340 -0.005 0.000 0.208 128 L C 2.589 179.365 176.870 -0.157 0.000 1.085 128 L CA 1.321 56.062 54.840 -0.164 0.000 0.755 128 L CB -0.605 41.273 42.059 -0.302 0.000 0.904 128 L HN 0.338 nan 8.230 nan 0.000 0.435 129 E N 0.952 121.064 120.200 -0.147 0.000 2.031 129 E HA -0.231 4.117 4.350 -0.005 0.000 0.193 129 E C 2.339 178.761 176.600 -0.297 0.000 0.994 129 E CA 1.219 57.508 56.400 -0.185 0.000 0.800 129 E CB -0.089 29.547 29.700 -0.107 0.000 0.752 129 E HN 0.444 nan 8.360 nan 0.000 0.447 130 L N 0.789 121.838 121.223 -0.291 0.000 2.191 130 L HA -0.169 4.168 4.340 -0.005 0.000 0.212 130 L C 2.666 179.222 176.870 -0.523 0.000 1.103 130 L CA 0.312 54.850 54.840 -0.504 0.000 0.769 130 L CB -0.397 41.214 42.059 -0.746 0.000 0.908 130 L HN 0.299 nan 8.230 nan 0.000 0.438 131 L N -0.647 120.345 121.223 -0.385 0.000 2.046 131 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 131 L C 2.435 179.012 176.870 -0.487 0.000 1.077 131 L CA 1.897 56.402 54.840 -0.559 0.000 0.747 131 L CB -0.369 41.532 42.059 -0.263 0.000 0.896 131 L HN 0.151 nan 8.230 nan 0.000 0.432 132 M N -1.238 118.149 119.600 -0.355 0.000 2.156 132 M HA -0.135 4.342 4.480 -0.005 0.000 0.264 132 M C 2.326 178.408 176.300 -0.364 0.000 1.067 132 M CA 1.714 56.845 55.300 -0.281 0.000 1.131 132 M CB -1.053 31.415 32.600 -0.221 0.000 1.368 132 M HN 0.332 nan 8.290 nan 0.000 0.416 133 M N -0.393 118.856 119.600 -0.585 0.000 2.080 133 M HA -0.129 4.348 4.480 -0.005 0.000 0.260 133 M C 2.280 178.327 176.300 -0.422 0.000 1.068 133 M CA 1.919 56.726 55.300 -0.822 0.000 1.109 133 M CB -1.160 30.794 32.600 -1.075 0.000 1.342 133 M HN 0.413 nan 8.290 nan 0.000 0.405 134 G N -0.069 108.367 108.800 -0.607 0.000 2.442 134 G HA2 -0.144 3.814 3.960 -0.005 0.000 0.219 134 G HA3 -0.144 3.814 3.960 -0.005 0.000 0.219 134 G C 1.525 176.197 174.900 -0.381 0.000 1.141 134 G CA 0.935 45.509 45.100 -0.877 0.000 0.763 134 G HN 0.573 nan 8.290 nan 0.000 0.554 135 A N -0.186 122.454 122.820 -0.300 0.000 2.216 135 A HA 0.402 4.719 4.320 -0.005 0.000 0.214 135 A C 2.171 179.787 177.584 0.054 0.000 1.160 135 A CA 1.444 53.495 52.037 0.023 0.000 0.725 135 A CB -0.607 18.393 19.000 -0.000 0.000 0.784 135 A HN 1.664 nan 8.150 nan 0.000 0.472 136 G N -1.254 107.572 108.800 0.042 0.000 2.148 136 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.254 136 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.254 136 G C 0.102 175.082 174.900 0.133 0.000 0.981 136 G CA 0.327 45.497 45.100 0.117 0.000 0.670 136 G HN 0.497 nan 8.290 nan 0.000 0.528 137 I N 2.610 123.236 120.570 0.094 0.000 2.371 137 I HA 0.272 4.439 4.170 -0.005 0.000 0.290 137 I C -1.618 174.571 176.117 0.120 0.000 1.028 137 I CA -2.352 58.992 61.300 0.073 0.000 1.345 137 I CB 1.249 39.258 38.000 0.015 0.000 1.407 137 I HN -0.114 nan 8.210 nan 0.000 0.501 138 P HA 0.068 nan 4.420 nan 0.000 0.265 138 P C -0.786 176.533 177.300 0.031 0.000 1.222 138 P CA 0.119 63.249 63.100 0.050 0.000 0.767 138 P CB 0.413 32.102 31.700 -0.018 0.000 0.801 139 V N 0.414 120.386 119.914 0.097 0.000 3.007 139 V HA 0.620 4.737 4.120 -0.005 0.000 0.311 139 V C -0.730 175.434 176.094 0.117 0.000 1.120 139 V CA -1.024 61.297 62.300 0.035 0.000 0.980 139 V CB 2.635 34.440 31.823 -0.031 0.000 1.033 139 V HN 0.122 nan 8.190 nan 0.000 0.429 140 D N 1.825 122.260 120.400 0.060 0.000 2.168 140 D HA 0.614 5.251 4.640 -0.005 0.000 0.246 140 D C -0.387 175.946 176.300 0.055 0.000 1.050 140 D CA -0.088 53.968 54.000 0.095 0.000 0.857 140 D CB 2.073 42.884 40.800 0.020 0.000 1.169 140 D HN 0.587 nan 8.370 nan 0.000 0.453 141 V N 3.871 123.847 119.914 0.103 0.000 2.383 141 V HA 0.045 4.163 4.120 -0.005 0.000 0.275 141 V C 1.655 177.761 176.094 0.021 0.000 1.036 141 V CA -0.481 61.856 62.300 0.061 0.000 0.889 141 V CB 1.127 33.029 31.823 0.132 0.000 0.985 141 V HN 0.562 nan 8.190 nan 0.000 0.459 142 Q N 4.804 124.595 119.800 -0.015 0.000 2.103 142 Q HA -0.217 4.120 4.340 -0.005 0.000 0.213 142 Q C 1.578 177.556 176.000 -0.038 0.000 1.008 142 Q CA 2.417 58.199 55.803 -0.034 0.000 0.879 142 Q CB -0.468 28.247 28.738 -0.038 0.000 0.946 142 Q HN 0.794 nan 8.270 nan 0.000 0.413 143 G N -1.139 107.642 108.800 -0.033 0.000 3.327 143 G HA2 0.433 4.390 3.960 -0.005 0.000 0.240 143 G HA3 0.433 4.390 3.960 -0.005 0.000 0.240 143 G C 0.661 175.492 174.900 -0.114 0.000 1.222 143 G CA 0.182 45.245 45.100 -0.062 0.000 0.871 143 G HN 0.539 nan 8.290 nan 0.000 0.525 144 A N -0.080 122.680 122.820 -0.100 0.000 2.295 144 A HA 0.449 4.766 4.320 -0.005 0.000 0.193 144 A C 1.069 178.567 177.584 -0.144 0.000 1.512 144 A CA -0.101 51.837 52.037 -0.166 0.000 1.103 144 A CB -0.010 18.966 19.000 -0.039 0.000 1.331 144 A HN 0.406 nan 8.150 nan 0.000 0.501 156 G N 5.056 113.829 108.800 -0.045 0.000 2.544 156 G HA2 0.269 4.227 3.960 -0.005 0.000 0.242 156 G HA3 0.269 4.227 3.960 -0.005 0.000 0.242 156 G C 0.890 175.766 174.900 -0.040 0.000 1.247 156 G CA -0.345 44.736 45.100 -0.033 0.000 0.840 156 G HN 0.644 nan 8.290 nan 0.000 0.578 157 K N 1.342 121.723 120.400 -0.031 0.000 2.442 157 K HA -0.109 4.208 4.320 -0.005 0.000 0.198 157 K C 2.164 178.749 176.600 -0.026 0.000 1.044 157 K CA 0.326 56.595 56.287 -0.030 0.000 0.948 157 K CB -0.428 32.058 32.500 -0.024 0.000 0.762 157 K HN 0.490 nan 8.250 nan 0.000 0.472 158 L N 1.197 122.406 121.223 -0.022 0.000 2.141 158 L HA -0.051 4.286 4.340 -0.005 0.000 0.209 158 L C 0.294 177.153 176.870 -0.018 0.000 1.094 158 L CA 0.514 55.346 54.840 -0.013 0.000 0.763 158 L CB 0.155 42.209 42.059 -0.008 0.000 0.908 158 L HN -0.216 nan 8.230 nan 0.000 0.437 159 V N 1.785 121.677 119.914 -0.037 0.000 2.585 159 V HA -0.051 4.066 4.120 -0.005 0.000 0.296 159 V C 0.662 176.726 176.094 -0.050 0.000 1.035 159 V CA 0.175 62.444 62.300 -0.051 0.000 1.084 159 V CB 0.860 32.626 31.823 -0.095 0.000 0.953 159 V HN 0.334 nan 8.190 nan 0.000 0.483 160 D N 3.308 123.681 120.400 -0.045 0.000 2.338 160 D HA 0.199 4.836 4.640 -0.005 0.000 0.224 160 D C 0.260 176.528 176.300 -0.052 0.000 0.967 160 D CA 0.874 54.846 54.000 -0.046 0.000 0.896 160 D CB 0.620 41.389 40.800 -0.052 0.000 1.028 160 D HN 0.350 nan 8.370 nan 0.000 0.493 161 L N 1.078 122.264 121.223 -0.061 0.000 2.385 161 L HA 0.429 4.766 4.340 -0.005 0.000 0.273 161 L C -0.980 175.843 176.870 -0.078 0.000 0.990 161 L CA -0.755 54.046 54.840 -0.065 0.000 0.821 161 L CB 3.151 45.166 42.059 -0.073 0.000 1.279 161 L HN -0.350 nan 8.230 nan 0.000 0.412 162 V N 4.067 123.931 119.914 -0.084 0.000 2.407 162 V HA 0.472 4.589 4.120 -0.005 0.000 0.291 162 V C -0.169 175.873 176.094 -0.087 0.000 1.018 162 V CA -0.393 61.838 62.300 -0.115 0.000 0.842 162 V CB 1.822 33.548 31.823 -0.161 0.000 0.996 162 V HN 0.652 nan 8.190 nan 0.000 0.426 163 M N 8.785 128.341 119.600 -0.073 0.000 2.227 163 M HA 0.508 4.985 4.480 -0.005 0.000 0.335 163 M C -2.153 174.037 176.300 -0.184 0.000 1.053 163 M CA -2.559 52.682 55.300 -0.099 0.000 0.973 163 M CB 2.553 35.126 32.600 -0.044 0.000 1.623 163 M HN 0.332 nan 8.290 nan 0.000 0.434 164 P HA 0.233 nan 4.420 nan 0.000 0.245 164 P C 0.217 177.361 177.300 -0.259 0.000 1.203 164 P CA 0.566 63.410 63.100 -0.427 0.000 0.792 164 P CB 0.651 31.863 31.700 -0.814 0.000 0.997 165 G N -0.546 108.117 108.800 -0.229 0.000 2.377 165 G HA2 0.219 4.177 3.960 -0.005 0.000 0.297 165 G HA3 0.219 4.177 3.960 -0.005 0.000 0.297 165 G C 0.332 175.182 174.900 -0.083 0.000 1.547 165 G CA -0.153 44.867 45.100 -0.134 0.000 0.833 165 G HN -0.114 nan 8.290 nan 0.000 0.583 166 V N -0.542 119.343 119.914 -0.049 0.000 2.515 166 V HA -0.065 4.052 4.120 -0.005 0.000 0.250 166 V C 2.419 178.529 176.094 0.027 0.000 1.058 166 V CA 2.395 64.696 62.300 0.002 0.000 1.064 166 V CB -0.940 30.869 31.823 -0.024 0.000 0.675 166 V HN 0.724 nan 8.190 nan 0.000 0.461 167 V N 0.698 120.588 119.914 -0.040 0.000 2.261 167 V HA -0.276 3.841 4.120 -0.005 0.000 0.246 167 V C 2.810 178.888 176.094 -0.027 0.000 1.047 167 V CA 2.589 64.860 62.300 -0.049 0.000 1.015 167 V CB -1.006 30.747 31.823 -0.116 0.000 0.642 167 V HN 0.530 nan 8.190 nan 0.000 0.446 168 Q N -1.077 118.678 119.800 -0.076 0.000 2.084 168 Q HA -0.198 4.139 4.340 -0.005 0.000 0.202 168 Q C 2.071 178.081 176.000 0.017 0.000 0.978 168 Q CA 2.099 57.874 55.803 -0.047 0.000 0.844 168 Q CB -0.597 27.927 28.738 -0.357 0.000 0.898 168 Q HN 0.765 nan 8.270 nan 0.000 0.426 169 Y N 0.982 121.229 120.300 -0.089 0.000 2.128 169 Y HA -0.282 4.266 4.550 -0.005 0.000 0.284 169 Y C 2.204 178.109 175.900 0.009 0.000 1.154 169 Y CA 1.998 60.083 58.100 -0.026 0.000 1.149 169 Y CB -0.375 38.059 38.460 -0.043 0.000 0.976 169 Y HN 0.069 nan 8.280 nan 0.000 0.505 170 T N -1.029 113.606 114.554 0.136 0.000 2.759 170 T HA -0.244 4.103 4.350 -0.005 0.000 0.269 170 T C 2.145 176.836 174.700 -0.015 0.000 1.042 170 T CA 1.551 63.694 62.100 0.072 0.000 1.140 170 T CB -0.613 68.303 68.868 0.080 0.000 0.864 170 T HN 0.405 nan 8.240 nan 0.000 0.455 171 S N 0.719 116.419 115.700 0.001 0.000 2.348 171 S HA -0.039 4.428 4.470 -0.005 0.000 0.221 171 S C 0.787 175.376 174.600 -0.018 0.000 1.033 171 S CA 0.814 59.023 58.200 0.014 0.000 1.010 171 S CB -0.103 63.138 63.200 0.069 0.000 0.891 171 S HN 0.440 nan 8.310 nan 0.000 0.442 172 N N -0.420 118.258 118.700 -0.037 0.000 2.600 172 N HA 0.133 4.870 4.740 -0.005 0.000 0.272 172 N C -0.276 175.149 175.510 -0.141 0.000 1.095 172 N CA -0.354 52.653 53.050 -0.071 0.000 0.993 172 N CB 1.466 39.965 38.487 0.021 0.000 1.603 172 N HN 0.357 nan 8.380 nan 0.000 0.526 173 K N 1.684 121.881 120.400 -0.339 0.000 2.504 173 K HA -0.012 4.306 4.320 -0.005 0.000 0.195 173 K C 0.741 177.326 176.600 -0.025 0.000 1.036 173 K CA 0.041 56.062 56.287 -0.443 0.000 0.984 173 K CB 0.466 32.575 32.500 -0.652 0.000 0.788 173 K HN 0.435 nan 8.250 nan 0.000 0.488 174 R N 1.943 122.460 120.500 0.028 0.000 2.570 174 R HA -0.060 4.277 4.340 -0.005 0.000 0.277 174 R C -0.732 175.695 176.300 0.212 0.000 1.039 174 R CA 0.877 57.029 56.100 0.088 0.000 1.065 174 R CB -0.217 30.103 30.300 0.033 0.000 0.964 174 R HN 0.425 nan 8.270 nan 0.000 0.428 175 N N 0.263 119.078 118.700 0.192 0.000 2.741 175 N HA -0.234 4.503 4.740 -0.005 0.000 0.250 175 N C -0.918 174.899 175.510 0.512 0.000 1.115 175 N CA 1.268 54.483 53.050 0.275 0.000 0.724 175 N CB -0.953 37.586 38.487 0.088 0.000 1.090 175 N HN 0.918 nan 8.380 nan 0.000 0.558 176 T N -2.447 112.333 114.554 0.377 0.000 2.938 176 T HA 0.729 5.076 4.350 -0.005 0.000 0.285 176 T C -0.146 174.708 174.700 0.255 0.000 1.028 176 T CA -0.874 61.422 62.100 0.327 0.000 1.005 176 T CB 2.553 71.641 68.868 0.367 0.000 1.157 176 T HN 0.171 nan 8.240 nan 0.000 0.550 177 M N 1.755 121.463 119.600 0.180 0.000 2.324 177 M HA 0.538 5.015 4.480 -0.005 0.000 0.288 177 M C -2.247 174.105 176.300 0.087 0.000 1.097 177 M CA -0.900 54.491 55.300 0.150 0.000 0.928 177 M CB 1.669 34.294 32.600 0.041 0.000 1.648 177 M HN 0.634 nan 8.290 nan 0.000 0.460 178 L N 6.067 127.367 121.223 0.128 0.000 2.333 178 L HA 0.644 4.981 4.340 -0.005 0.000 0.280 178 L C -1.150 175.787 176.870 0.113 0.000 1.004 178 L CA -0.692 54.170 54.840 0.038 0.000 0.820 178 L CB 2.033 44.077 42.059 -0.025 0.000 1.247 178 L HN 0.697 nan 8.230 nan 0.000 0.416 179 I N 2.024 122.618 120.570 0.041 0.000 2.466 179 I HA 0.341 4.508 4.170 -0.005 0.000 0.289 179 I C -0.130 175.998 176.117 0.018 0.000 1.026 179 I CA -0.130 61.208 61.300 0.064 0.000 1.078 179 I CB 2.203 40.207 38.000 0.006 0.000 1.249 179 I HN 0.536 nan 8.210 nan 0.000 0.429 180 S N 4.664 120.387 115.700 0.039 0.000 2.664 180 S HA 0.938 5.405 4.470 -0.005 0.000 0.304 180 S C -0.828 173.788 174.600 0.027 0.000 1.099 180 S CA -0.370 57.841 58.200 0.018 0.000 1.003 180 S CB 1.849 65.064 63.200 0.026 0.000 1.092 180 S HN 0.733 nan 8.310 nan 0.000 0.525 181 A N 2.385 125.224 122.820 0.031 0.000 2.486 181 A HA 0.778 5.095 4.320 -0.005 0.000 0.300 181 A C -1.448 176.263 177.584 0.212 0.000 1.048 181 A CA -0.787 51.303 52.037 0.087 0.000 0.696 181 A CB 1.306 20.185 19.000 -0.201 0.000 1.278 181 A HN 0.737 nan 8.150 nan 0.000 0.405 182 K N 1.602 122.199 120.400 0.330 0.000 2.601 182 K HA 0.329 4.646 4.320 -0.005 0.000 0.249 182 K C 0.899 177.646 176.600 0.246 0.000 0.966 182 K CA 0.002 56.438 56.287 0.248 0.000 0.827 182 K CB 1.905 34.495 32.500 0.150 0.000 1.178 182 K HN 0.880 nan 8.250 nan 0.000 0.437 183 T N -1.445 113.183 114.554 0.123 0.000 2.684 183 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 183 T C 1.056 175.713 174.700 -0.073 0.000 1.036 183 T CA 1.464 63.450 62.100 -0.190 0.000 1.148 183 T CB -0.366 68.360 68.868 -0.236 0.000 0.863 183 T HN 0.630 nan 8.240 nan 0.000 0.436 184 T N -1.263 113.299 114.554 0.013 0.000 2.916 184 T HA 0.705 5.053 4.350 -0.005 0.000 0.292 184 T C 0.859 175.624 174.700 0.107 0.000 1.055 184 T CA -1.066 61.075 62.100 0.068 0.000 1.009 184 T CB 1.914 70.815 68.868 0.054 0.000 1.118 184 T HN 0.103 nan 8.240 nan 0.000 0.497 185 L N -0.096 121.221 121.223 0.157 0.000 2.221 185 L HA 0.218 4.555 4.340 -0.005 0.000 0.202 185 L C 1.938 178.942 176.870 0.223 0.000 1.074 185 L CA -0.351 54.613 54.840 0.207 0.000 0.795 185 L CB -0.465 41.744 42.059 0.251 0.000 0.960 185 L HN 0.661 nan 8.230 nan 0.000 0.458 186 R N 0.771 121.400 120.500 0.215 0.000 3.772 186 R HA -0.277 4.060 4.340 -0.005 0.000 0.480 186 R C 1.501 177.952 176.300 0.251 0.000 0.241 186 R CA 2.118 58.329 56.100 0.185 0.000 1.508 186 R CB -1.513 28.843 30.300 0.094 0.000 0.956 186 R HN 0.485 nan 8.270 nan 0.000 0.583 187 E N 2.492 122.722 120.200 0.050 0.000 2.472 187 E HA 0.032 4.379 4.350 -0.005 0.000 0.196 187 E C 1.526 177.804 176.600 -0.535 0.000 1.033 187 E CA 0.651 56.908 56.400 -0.238 0.000 0.886 187 E CB -0.076 29.515 29.700 -0.182 0.000 0.944 187 E HN 0.493 nan 8.360 nan 0.000 0.492 188 R N 0.930 121.306 120.500 -0.206 0.000 2.189 188 R HA -0.038 4.300 4.340 -0.005 0.000 0.223 188 R C 2.126 178.350 176.300 -0.126 0.000 1.092 188 R CA 1.468 57.474 56.100 -0.156 0.000 0.989 188 R CB -0.543 29.738 30.300 -0.033 0.000 0.876 188 R HN 0.433 nan 8.270 nan 0.000 0.457 189 W N 1.557 122.849 121.300 -0.014 0.000 2.331 189 W HA -0.246 4.411 4.660 -0.005 0.000 0.291 189 W C 0.835 177.336 176.519 -0.029 0.000 1.214 189 W CA 0.724 58.047 57.345 -0.037 0.000 1.228 189 W CB -0.796 28.624 29.460 -0.067 0.000 1.135 189 W HN 0.166 nan 8.180 nan 0.000 0.537 190 Q N 1.110 120.402 119.800 -0.848 0.000 2.308 190 Q HA -0.200 4.137 4.340 -0.005 0.000 0.209 190 Q C 1.997 177.856 176.000 -0.235 0.000 0.985 190 Q CA 2.212 57.581 55.803 -0.723 0.000 0.881 190 Q CB -0.328 27.843 28.738 -0.945 0.000 0.917 190 Q HN 0.511 nan 8.270 nan 0.000 0.443 191 E N -0.352 119.749 120.200 -0.165 0.000 2.204 191 E HA -0.153 4.195 4.350 -0.005 0.000 0.195 191 E C 1.880 178.470 176.600 -0.016 0.000 0.990 191 E CA 1.173 57.529 56.400 -0.074 0.000 0.821 191 E CB 0.122 29.790 29.700 -0.053 0.000 0.750 191 E HN 0.180 nan 8.360 nan 0.000 0.477 192 V N 1.032 120.966 119.914 0.032 0.000 2.346 192 V HA -0.132 3.985 4.120 -0.005 0.000 0.244 192 V C -0.934 175.188 176.094 0.046 0.000 1.037 192 V CA 1.490 63.820 62.300 0.049 0.000 1.029 192 V CB -1.361 30.507 31.823 0.076 0.000 0.663 192 V HN 0.171 nan 8.190 nan 0.000 0.454 193 P HA -0.171 nan 4.420 nan 0.000 0.216 193 P C 1.693 179.010 177.300 0.027 0.000 1.150 193 P CA 1.322 64.458 63.100 0.061 0.000 0.837 193 P CB -0.017 31.750 31.700 0.110 0.000 0.786 194 E N 0.399 120.605 120.200 0.010 0.000 2.049 194 E HA -0.252 4.095 4.350 -0.005 0.000 0.198 194 E C 1.759 178.359 176.600 -0.000 0.000 1.007 194 E CA 1.511 57.908 56.400 -0.005 0.000 0.809 194 E CB -0.327 29.358 29.700 -0.026 0.000 0.749 194 E HN 0.202 nan 8.360 nan 0.000 0.450 195 E N 0.187 120.387 120.200 -0.000 0.000 2.106 195 E HA -0.100 4.247 4.350 -0.005 0.000 0.192 195 E C 2.356 178.961 176.600 0.007 0.000 0.984 195 E CA 0.634 57.034 56.400 0.000 0.000 0.806 195 E CB -0.271 29.427 29.700 -0.004 0.000 0.750 195 E HN 0.162 nan 8.360 nan 0.000 0.458 196 V N 2.026 121.946 119.914 0.010 0.000 2.261 196 V HA -0.291 3.826 4.120 -0.005 0.000 0.246 196 V C 1.872 177.976 176.094 0.017 0.000 1.047 196 V CA 2.093 64.402 62.300 0.014 0.000 1.015 196 V CB -0.655 31.172 31.823 0.006 0.000 0.642 196 V HN 0.284 nan 8.190 nan 0.000 0.446 197 N N -0.607 118.101 118.700 0.013 0.000 2.244 197 N HA -0.166 4.571 4.740 -0.005 0.000 0.183 197 N C 2.054 177.572 175.510 0.013 0.000 1.016 197 N CA 0.845 53.903 53.050 0.012 0.000 0.866 197 N CB -0.169 38.324 38.487 0.011 0.000 0.980 197 N HN 0.343 nan 8.380 nan 0.000 0.430 198 R N 0.586 121.093 120.500 0.011 0.000 2.081 198 R HA -0.090 4.247 4.340 -0.005 0.000 0.235 198 R C 1.421 177.732 176.300 0.019 0.000 1.131 198 R CA 1.829 57.936 56.100 0.011 0.000 0.960 198 R CB -0.090 30.213 30.300 0.005 0.000 0.856 198 R HN 0.330 nan 8.270 nan 0.000 0.436 199 T N -4.145 110.426 114.554 0.028 0.000 3.054 199 T HA 0.260 4.607 4.350 -0.005 0.000 0.255 199 T C 1.039 175.774 174.700 0.059 0.000 1.035 199 T CA 0.269 62.396 62.100 0.045 0.000 0.941 199 T CB 1.071 69.973 68.868 0.057 0.000 1.026 199 T HN 0.369 nan 8.240 nan 0.000 0.533 200 G N 1.861 110.688 108.800 0.045 0.000 2.147 200 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.244 200 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.244 200 G C 0.034 174.974 174.900 0.067 0.000 1.005 200 G CA -0.123 45.003 45.100 0.043 0.000 0.713 200 G HN 0.662 nan 8.290 nan 0.000 0.515 201 I N -0.138 120.482 120.570 0.084 0.000 2.815 201 I HA 0.027 4.194 4.170 -0.005 0.000 0.291 201 I C 1.936 178.096 176.117 0.071 0.000 1.209 201 I CA 0.321 61.692 61.300 0.119 0.000 1.431 201 I CB 0.590 38.642 38.000 0.087 0.000 1.351 201 I HN 0.286 nan 8.210 nan 0.000 0.585 202 R N 4.706 125.257 120.500 0.086 0.000 2.057 202 R HA -0.035 4.303 4.340 -0.005 0.000 0.229 202 R C -0.056 176.244 176.300 -0.001 0.000 1.136 202 R CA 1.245 57.367 56.100 0.038 0.000 0.952 202 R CB 0.310 30.642 30.300 0.052 0.000 0.848 202 R HN 0.837 nan 8.270 nan 0.000 0.430 203 E N -0.845 119.361 120.200 0.010 0.000 2.412 203 E HA 0.300 4.647 4.350 -0.005 0.000 0.279 203 E C -1.462 175.114 176.600 -0.039 0.000 0.984 203 E CA -0.830 55.530 56.400 -0.066 0.000 0.788 203 E CB 1.563 31.177 29.700 -0.143 0.000 1.277 203 E HN -0.010 nan 8.360 nan 0.000 0.455 204 M N 1.866 121.398 119.600 -0.114 0.000 2.457 204 M HA 0.422 4.899 4.480 -0.005 0.000 0.300 204 M C -1.960 174.230 176.300 -0.182 0.000 1.141 204 M CA -0.743 54.526 55.300 -0.052 0.000 0.901 204 M CB 2.000 34.591 32.600 -0.014 0.000 1.687 204 M HN 0.652 nan 8.290 nan 0.000 0.449 205 Y N 3.325 123.613 120.300 -0.019 0.000 2.308 205 Y HA 0.494 5.041 4.550 -0.005 0.000 0.329 205 Y C -0.496 175.386 175.900 -0.029 0.000 1.111 205 Y CA -0.617 57.465 58.100 -0.029 0.000 1.179 205 Y CB 1.161 39.611 38.460 -0.017 0.000 1.201 205 Y HN 0.498 nan 8.280 nan 0.000 0.483 206 L N 3.911 125.174 121.223 0.066 0.000 2.353 206 L HA 0.717 5.054 4.340 -0.005 0.000 0.270 206 L C -0.472 176.424 176.870 0.044 0.000 1.003 206 L CA -0.828 54.033 54.840 0.034 0.000 0.862 206 L CB 0.333 42.370 42.059 -0.036 0.000 1.221 206 L HN 0.645 nan 8.230 nan 0.000 0.430 207 A N 3.267 126.164 122.820 0.128 0.000 2.363 207 A HA 0.705 5.023 4.320 -0.005 0.000 0.270 207 A C 0.118 177.958 177.584 0.427 0.000 1.121 207 A CA 0.086 52.274 52.037 0.252 0.000 0.800 207 A CB 0.461 19.662 19.000 0.336 0.000 1.052 207 A HN 0.746 nan 8.150 nan 0.000 0.493 208 T N 1.297 116.112 114.554 0.436 0.000 2.853 208 T HA 0.489 4.836 4.350 -0.005 0.000 0.311 208 T C -0.046 174.823 174.700 0.282 0.000 1.307 208 T CA -0.526 61.783 62.100 0.348 0.000 1.019 208 T CB 0.656 69.596 68.868 0.120 0.000 1.264 208 T HN 0.453 nan 8.240 nan 0.000 0.497 209 L N 1.270 122.523 121.223 0.051 0.000 2.728 209 L HA 0.383 4.720 4.340 -0.005 0.000 0.238 209 L C 0.600 177.537 176.870 0.111 0.000 1.143 209 L CA -0.333 54.537 54.840 0.049 0.000 0.937 209 L CB 0.291 42.252 42.059 -0.163 0.000 1.225 209 L HN 0.550 nan 8.230 nan 0.000 0.507 210 D N 1.858 122.368 120.400 0.183 0.000 2.450 210 D HA -0.050 4.587 4.640 -0.005 0.000 0.247 210 D C 0.453 176.934 176.300 0.302 0.000 1.162 210 D CA 0.212 54.362 54.000 0.250 0.000 0.879 210 D CB 1.288 42.299 40.800 0.351 0.000 1.163 210 D HN 0.230 nan 8.370 nan 0.000 0.472 211 D N 0.384 120.883 120.400 0.165 0.000 2.340 211 D HA -0.059 4.578 4.640 -0.005 0.000 0.217 211 D C 0.929 177.202 176.300 -0.045 0.000 1.081 211 D CA -0.000 54.054 54.000 0.090 0.000 0.842 211 D CB -0.063 40.784 40.800 0.079 0.000 0.934 211 D HN 0.176 nan 8.370 nan 0.000 0.511 212 S N -0.724 114.978 115.700 0.003 0.000 2.733 212 S HA 0.209 4.676 4.470 -0.005 0.000 0.247 212 S C 0.362 174.973 174.600 0.019 0.000 1.043 212 S CA -0.981 57.206 58.200 -0.023 0.000 1.066 212 S CB -1.008 62.215 63.200 0.039 0.000 1.045 212 S HN 0.210 nan 8.310 nan 0.000 0.586 213 F N 3.463 123.508 119.950 0.157 0.000 2.496 213 F HA 0.731 5.256 4.527 -0.005 0.000 0.344 213 F C 0.451 176.309 175.800 0.096 0.000 1.155 213 F CA -0.766 57.273 58.000 0.065 0.000 1.302 213 F CB 0.027 38.989 39.000 -0.063 0.000 1.159 213 F HN 0.158 nan 8.300 nan 0.000 0.595 214 S N 0.187 116.005 115.700 0.196 0.000 2.713 214 S HA 0.283 4.750 4.470 -0.005 0.000 0.283 214 S C 0.813 175.478 174.600 0.108 0.000 1.161 214 S CA -0.335 57.925 58.200 0.099 0.000 0.999 214 S CB 1.569 64.804 63.200 0.059 0.000 1.039 214 S HN 0.773 nan 8.310 nan 0.000 0.548 215 E N 0.575 120.811 120.200 0.061 0.000 2.118 215 E HA -0.141 4.206 4.350 -0.005 0.000 0.195 215 E C 1.747 178.332 176.600 -0.026 0.000 0.992 215 E CA 1.563 57.978 56.400 0.025 0.000 0.804 215 E CB -0.367 29.336 29.700 0.004 0.000 0.741 215 E HN 0.736 nan 8.360 nan 0.000 0.458 216 E N -0.473 119.713 120.200 -0.024 0.000 2.077 216 E HA -0.112 4.235 4.350 -0.005 0.000 0.193 216 E C 1.965 178.486 176.600 -0.132 0.000 0.989 216 E CA 1.683 58.059 56.400 -0.040 0.000 0.800 216 E CB -0.670 29.034 29.700 0.007 0.000 0.746 216 E HN 0.271 nan 8.360 nan 0.000 0.452 217 T N 0.904 115.323 114.554 -0.225 0.000 2.684 217 T HA -0.135 4.212 4.350 -0.005 0.000 0.267 217 T C 1.992 176.359 174.700 -0.554 0.000 1.036 217 T CA 1.570 63.278 62.100 -0.652 0.000 1.148 217 T CB -0.331 68.085 68.868 -0.752 0.000 0.863 217 T HN 0.160 nan 8.240 nan 0.000 0.436 218 I N 1.637 122.044 120.570 -0.272 0.000 2.151 218 I HA -0.254 3.914 4.170 -0.005 0.000 0.243 218 I C 2.370 178.407 176.117 -0.134 0.000 1.080 218 I CA 1.186 62.372 61.300 -0.191 0.000 1.339 218 I CB -0.419 37.545 38.000 -0.061 0.000 1.039 218 I HN 0.202 nan 8.210 nan 0.000 0.409 219 N N 0.851 119.485 118.700 -0.110 0.000 2.188 219 N HA -0.081 4.656 4.740 -0.005 0.000 0.184 219 N C 1.870 177.386 175.510 0.010 0.000 1.018 219 N CA 1.260 54.283 53.050 -0.045 0.000 0.858 219 N CB -0.304 38.147 38.487 -0.061 0.000 0.989 219 N HN 0.366 nan 8.380 nan 0.000 0.426 220 I N 0.735 121.263 120.570 -0.071 0.000 2.252 220 I HA -0.205 3.962 4.170 -0.005 0.000 0.245 220 I C 2.012 178.123 176.117 -0.009 0.000 1.102 220 I CA 0.787 62.078 61.300 -0.015 0.000 1.385 220 I CB -0.162 37.842 38.000 0.007 0.000 1.064 220 I HN 0.042 nan 8.210 nan 0.000 0.414 221 L N -0.709 120.434 121.223 -0.134 0.000 2.056 221 L HA -0.252 4.085 4.340 -0.005 0.000 0.207 221 L C 2.664 179.520 176.870 -0.023 0.000 1.078 221 L CA 1.445 56.234 54.840 -0.085 0.000 0.749 221 L CB -0.751 41.181 42.059 -0.211 0.000 0.901 221 L HN 0.237 nan 8.230 nan 0.000 0.433 222 Y N 0.979 121.203 120.300 -0.127 0.000 2.081 222 Y HA -0.342 4.205 4.550 -0.005 0.000 0.280 222 Y C 2.761 178.623 175.900 -0.063 0.000 1.163 222 Y CA 2.032 60.074 58.100 -0.097 0.000 1.135 222 Y CB -0.160 38.248 38.460 -0.087 0.000 0.970 222 Y HN 0.147 nan 8.280 nan 0.000 0.498 223 E N 0.573 120.825 120.200 0.087 0.000 2.171 223 E HA -0.224 4.123 4.350 -0.005 0.000 0.197 223 E C 1.802 178.369 176.600 -0.055 0.000 0.997 223 E CA 1.319 57.728 56.400 0.014 0.000 0.810 223 E CB -0.323 29.422 29.700 0.076 0.000 0.738 223 E HN 0.549 nan 8.360 nan 0.000 0.467 224 A N 0.499 123.297 122.820 -0.037 0.000 2.275 224 A HA 0.045 4.362 4.320 -0.005 0.000 0.212 224 A C 0.360 177.897 177.584 -0.079 0.000 1.201 224 A CA 0.183 52.202 52.037 -0.029 0.000 0.843 224 A CB -0.063 18.956 19.000 0.031 0.000 0.873 224 A HN 0.320 nan 8.150 nan 0.000 0.492 225 N N -0.800 117.804 118.700 -0.159 0.000 2.758 225 N HA -0.126 4.612 4.740 -0.005 0.000 0.248 225 N C -0.625 174.779 175.510 -0.177 0.000 1.076 225 N CA 1.036 53.964 53.050 -0.204 0.000 0.696 225 N CB -1.520 36.868 38.487 -0.165 0.000 0.979 225 N HN 0.251 nan 8.380 nan 0.000 0.550 226 V N 0.834 120.655 119.914 -0.155 0.000 2.417 226 V HA 0.461 4.578 4.120 -0.005 0.000 0.291 226 V C 0.580 176.554 176.094 -0.199 0.000 1.024 226 V CA -0.761 61.446 62.300 -0.156 0.000 0.861 226 V CB 2.303 34.078 31.823 -0.078 0.000 0.985 226 V HN -0.014 nan 8.190 nan 0.000 0.436 227 V N 5.553 125.294 119.914 -0.288 0.000 2.398 227 V HA 0.415 4.532 4.120 -0.005 0.000 0.286 227 V C 0.046 176.019 176.094 -0.202 0.000 1.026 227 V CA -0.708 61.429 62.300 -0.272 0.000 0.868 227 V CB 1.766 33.315 31.823 -0.457 0.000 0.982 227 V HN 0.594 nan 8.190 nan 0.000 0.443 228 V N 5.657 125.451 119.914 -0.200 0.000 2.498 228 V HA 0.371 4.488 4.120 -0.005 0.000 0.279 228 V C 0.023 176.015 176.094 -0.170 0.000 1.048 228 V CA -0.210 61.942 62.300 -0.247 0.000 0.967 228 V CB 1.598 33.137 31.823 -0.472 0.000 0.988 228 V HN 0.635 nan 8.190 nan 0.000 0.473 229 V N 4.307 124.115 119.914 -0.177 0.000 2.487 229 V HA 0.662 4.779 4.120 -0.005 0.000 0.298 229 V C 0.014 175.809 176.094 -0.497 0.000 1.028 229 V CA -0.164 61.953 62.300 -0.304 0.000 0.860 229 V CB 1.888 33.540 31.823 -0.285 0.000 0.991 229 V HN 0.986 nan 8.190 nan 0.000 0.427 230 T N 2.023 116.273 114.554 -0.507 0.000 2.716 230 T HA 0.551 4.898 4.350 -0.005 0.000 0.286 230 T C -0.032 174.555 174.700 -0.188 0.000 1.052 230 T CA 0.104 62.038 62.100 -0.278 0.000 1.024 230 T CB 1.946 70.864 68.868 0.084 0.000 1.349 230 T HN 0.906 nan 8.240 nan 0.000 0.525 231 T N 0.136 114.855 114.554 0.274 0.000 2.898 231 T HA 0.232 4.579 4.350 -0.005 0.000 0.301 231 T C 1.697 176.520 174.700 0.204 0.000 1.049 231 T CA 0.052 62.373 62.100 0.369 0.000 1.095 231 T CB 0.843 69.904 68.868 0.322 0.000 0.976 231 T HN 0.648 nan 8.240 nan 0.000 0.539 232 V N 1.102 121.126 119.914 0.183 0.000 2.380 232 V HA -0.185 3.932 4.120 -0.005 0.000 0.251 232 V C 2.345 178.515 176.094 0.128 0.000 1.063 232 V CA 2.570 64.948 62.300 0.129 0.000 1.055 232 V CB -0.973 30.911 31.823 0.102 0.000 0.657 232 V HN 1.071 nan 8.190 nan 0.000 0.455 233 E N 0.098 120.373 120.200 0.126 0.000 2.031 233 E HA -0.288 4.059 4.350 -0.005 0.000 0.193 233 E C 2.174 178.872 176.600 0.163 0.000 0.994 233 E CA 1.664 58.127 56.400 0.105 0.000 0.800 233 E CB -0.298 29.442 29.700 0.065 0.000 0.752 233 E HN 0.722 nan 8.360 nan 0.000 0.447 234 N N 1.005 119.818 118.700 0.189 0.000 2.069 234 N HA -0.220 4.518 4.740 -0.005 0.000 0.191 234 N C 1.661 177.334 175.510 0.272 0.000 1.031 234 N CA 1.553 54.749 53.050 0.243 0.000 0.852 234 N CB -0.137 38.498 38.487 0.246 0.000 1.018 234 N HN 0.080 nan 8.380 nan 0.000 0.423 235 K N -0.006 120.542 120.400 0.246 0.000 2.002 235 K HA -0.090 4.227 4.320 -0.005 0.000 0.209 235 K C 1.300 178.009 176.600 0.182 0.000 1.048 235 K CA 1.343 57.782 56.287 0.254 0.000 0.930 235 K CB -0.117 32.482 32.500 0.165 0.000 0.714 235 K HN 0.216 nan 8.250 nan 0.000 0.438 236 N N 0.176 118.966 118.700 0.151 0.000 2.309 236 N HA -0.136 4.602 4.740 -0.005 0.000 0.182 236 N C 1.510 177.112 175.510 0.153 0.000 1.018 236 N CA 0.730 53.853 53.050 0.122 0.000 0.876 236 N CB -0.275 38.272 38.487 0.101 0.000 0.972 236 N HN 0.164 nan 8.380 nan 0.000 0.434 237 F N 1.693 121.627 119.950 -0.026 0.000 2.149 237 F HA 0.041 4.566 4.527 -0.005 0.000 0.294 237 F C 1.806 177.506 175.800 -0.166 0.000 1.095 237 F CA 1.307 59.262 58.000 -0.074 0.000 1.276 237 F CB 0.201 39.166 39.000 -0.059 0.000 1.023 237 F HN -0.153 nan 8.300 nan 0.000 0.480 238 K N -1.647 118.564 120.400 -0.315 0.000 2.365 238 K HA 0.084 4.402 4.320 -0.005 0.000 0.195 238 K C -0.143 175.830 176.600 -1.045 0.000 1.079 238 K CA 0.519 56.303 56.287 -0.839 0.000 0.979 238 K CB 0.406 32.305 32.500 -1.002 0.000 0.929 238 K HN 0.301 nan 8.250 nan 0.000 0.523 239 Y N 0.566 120.789 120.300 -0.128 0.000 2.666 239 Y HA 0.277 4.824 4.550 -0.005 0.000 0.264 239 Y C 1.415 177.289 175.900 -0.044 0.000 1.054 239 Y CA -0.526 57.516 58.100 -0.096 0.000 1.121 239 Y CB 0.609 39.028 38.460 -0.069 0.000 1.190 239 Y HN -0.165 nan 8.280 nan 0.000 0.587 240 K N 1.765 122.174 120.400 0.016 0.000 2.034 240 K HA -0.256 4.062 4.320 -0.005 0.000 0.214 240 K C 1.794 178.414 176.600 0.033 0.000 1.051 240 K CA 2.333 58.639 56.287 0.031 0.000 0.931 240 K CB -0.049 32.451 32.500 0.000 0.000 0.715 240 K HN 0.539 nan 8.250 nan 0.000 0.446 241 N N 0.401 119.108 118.700 0.013 0.000 2.453 241 N HA -0.171 4.566 4.740 -0.005 0.000 0.183 241 N C 0.169 175.691 175.510 0.020 0.000 1.041 241 N CA 0.703 53.758 53.050 0.008 0.000 0.900 241 N CB -0.498 37.983 38.487 -0.011 0.000 0.961 241 N HN 0.069 nan 8.380 nan 0.000 0.443 242 N N 2.025 120.753 118.700 0.046 0.000 2.500 242 N HA 0.021 4.759 4.740 -0.005 0.000 0.236 242 N C 0.286 175.813 175.510 0.030 0.000 1.022 242 N CA -0.384 52.691 53.050 0.041 0.000 0.935 242 N CB 0.360 38.904 38.487 0.095 0.000 1.147 242 N HN 0.251 nan 8.380 nan 0.000 0.512 243 N N 3.357 122.059 118.700 0.004 0.000 2.571 243 N HA -0.075 4.662 4.740 -0.005 0.000 0.189 243 N C 0.725 176.242 175.510 0.012 0.000 1.154 243 N CA 0.765 53.822 53.050 0.012 0.000 0.907 243 N CB 0.004 38.499 38.487 0.013 0.000 0.977 243 N HN 0.460 nan 8.380 nan 0.000 0.449 244 R N -0.557 119.935 120.500 -0.015 0.000 2.254 244 R HA 0.224 4.561 4.340 -0.005 0.000 0.195 244 R C -0.223 176.073 176.300 -0.008 0.000 0.957 244 R CA 0.110 56.207 56.100 -0.006 0.000 1.024 244 R CB 0.547 30.792 30.300 -0.090 0.000 0.952 244 R HN 0.066 nan 8.270 nan 0.000 0.484 245 V N 2.737 122.646 119.914 -0.009 0.000 2.383 245 V HA 0.247 4.365 4.120 -0.005 0.000 0.275 245 V C 0.134 176.228 176.094 -0.001 0.000 1.036 245 V CA -0.330 61.953 62.300 -0.027 0.000 0.889 245 V CB 1.367 33.167 31.823 -0.038 0.000 0.985 245 V HN 0.117 nan 8.190 nan 0.000 0.459 246 L N 4.087 125.295 121.223 -0.024 0.000 2.365 246 L HA 0.684 5.021 4.340 -0.005 0.000 0.267 246 L C 0.700 177.531 176.870 -0.064 0.000 1.033 246 L CA -0.531 54.303 54.840 -0.010 0.000 0.802 246 L CB 2.075 44.152 42.059 0.030 0.000 1.267 246 L HN 0.739 nan 8.230 nan 0.000 0.457 247 T N -3.631 110.898 114.554 -0.041 0.000 2.944 247 T HA 0.357 4.704 4.350 -0.005 0.000 0.284 247 T C 0.916 175.547 174.700 -0.115 0.000 1.010 247 T CA -0.554 61.503 62.100 -0.071 0.000 1.025 247 T CB 0.915 69.809 68.868 0.042 0.000 1.079 247 T HN 0.269 nan 8.240 nan 0.000 0.516 248 F N 0.694 120.697 119.950 0.088 0.000 2.154 248 F HA -0.030 4.494 4.527 -0.005 0.000 0.301 248 F C 2.425 178.248 175.800 0.038 0.000 1.087 248 F CA 1.465 59.504 58.000 0.066 0.000 1.274 248 F CB -0.893 38.160 39.000 0.088 0.000 1.009 248 F HN 0.606 nan 8.300 nan 0.000 0.485 249 E N 0.200 120.520 120.200 0.200 0.000 2.077 249 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 249 E C 1.938 178.582 176.600 0.073 0.000 0.989 249 E CA 1.494 57.963 56.400 0.114 0.000 0.800 249 E CB -0.435 29.315 29.700 0.085 0.000 0.746 249 E HN 0.294 nan 8.360 nan 0.000 0.452 250 D N -0.121 120.315 120.400 0.061 0.000 2.084 250 D HA -0.182 4.455 4.640 -0.005 0.000 0.194 250 D C 1.951 178.272 176.300 0.036 0.000 0.990 250 D CA 0.988 55.019 54.000 0.051 0.000 0.826 250 D CB -0.331 40.504 40.800 0.057 0.000 0.971 250 D HN 0.167 nan 8.370 nan 0.000 0.453 251 M N 0.259 119.869 119.600 0.016 0.000 2.082 251 M HA -0.187 4.290 4.480 -0.005 0.000 0.258 251 M C 1.975 178.226 176.300 -0.082 0.000 1.069 251 M CA 1.251 56.495 55.300 -0.092 0.000 1.102 251 M CB 0.029 32.567 32.600 -0.105 0.000 1.336 251 M HN -0.010 nan 8.290 nan 0.000 0.404 252 L N 0.046 121.273 121.223 0.007 0.000 2.046 252 L HA -0.220 4.117 4.340 -0.005 0.000 0.208 252 L C 2.450 179.325 176.870 0.010 0.000 1.077 252 L CA 1.768 56.615 54.840 0.012 0.000 0.747 252 L CB -1.407 40.684 42.059 0.052 0.000 0.896 252 L HN 0.440 nan 8.230 nan 0.000 0.432 253 Q N -0.053 119.759 119.800 0.021 0.000 2.061 253 Q HA -0.167 4.170 4.340 -0.005 0.000 0.204 253 Q C 2.364 178.376 176.000 0.020 0.000 0.984 253 Q CA 2.366 58.184 55.803 0.025 0.000 0.846 253 Q CB -0.202 28.555 28.738 0.032 0.000 0.902 253 Q HN 0.317 nan 8.270 nan 0.000 0.421 254 S N 0.011 115.715 115.700 0.007 0.000 2.359 254 S HA -0.169 4.298 4.470 -0.005 0.000 0.224 254 S C 1.904 176.504 174.600 0.001 0.000 1.035 254 S CA 1.129 59.336 58.200 0.011 0.000 1.018 254 S CB -0.684 62.519 63.200 0.005 0.000 0.876 254 S HN 0.611 nan 8.310 nan 0.000 0.448 255 A N 0.957 123.751 122.820 -0.043 0.000 1.933 255 A HA -0.106 4.212 4.320 -0.005 0.000 0.218 255 A C 2.090 179.695 177.584 0.035 0.000 1.175 255 A CA 1.812 53.836 52.037 -0.021 0.000 0.628 255 A CB -0.557 18.405 19.000 -0.062 0.000 0.814 255 A HN 0.443 nan 8.150 nan 0.000 0.444 256 M N 0.191 119.810 119.600 0.032 0.000 2.099 256 M HA -0.089 4.388 4.480 -0.005 0.000 0.262 256 M C 1.736 178.071 176.300 0.060 0.000 1.067 256 M CA 1.940 57.270 55.300 0.050 0.000 1.124 256 M CB -0.702 31.924 32.600 0.044 0.000 1.353 256 M HN 0.534 nan 8.290 nan 0.000 0.410 257 E N -0.393 119.837 120.200 0.050 0.000 2.077 257 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 257 E C 2.011 178.649 176.600 0.063 0.000 0.989 257 E CA 1.623 58.051 56.400 0.048 0.000 0.800 257 E CB -0.399 29.324 29.700 0.040 0.000 0.746 257 E HN 0.484 nan 8.360 nan 0.000 0.452 258 L N 0.970 122.249 121.223 0.093 0.000 2.201 258 L HA -0.133 4.204 4.340 -0.005 0.000 0.212 258 L C 2.637 179.656 176.870 0.248 0.000 1.105 258 L CA 1.068 55.998 54.840 0.149 0.000 0.775 258 L CB -0.417 41.761 42.059 0.198 0.000 0.913 258 L HN 0.196 nan 8.230 nan 0.000 0.440 259 S N -0.064 115.768 115.700 0.221 0.000 2.428 259 S HA -0.142 4.325 4.470 -0.005 0.000 0.230 259 S C 2.018 176.736 174.600 0.196 0.000 1.014 259 S CA 0.445 58.806 58.200 0.268 0.000 0.957 259 S CB -0.246 63.050 63.200 0.160 0.000 0.784 259 S HN 0.393 nan 8.310 nan 0.000 0.499 260 R N 1.292 121.854 120.500 0.104 0.000 2.148 260 R HA 0.094 4.431 4.340 -0.005 0.000 0.227 260 R C 2.249 178.545 176.300 -0.007 0.000 1.103 260 R CA 1.235 57.365 56.100 0.049 0.000 0.983 260 R CB -0.252 30.063 30.300 0.024 0.000 0.874 260 R HN 0.480 nan 8.270 nan 0.000 0.451 261 K N -0.536 119.827 120.400 -0.063 0.000 2.288 261 K HA -0.117 4.200 4.320 -0.005 0.000 0.201 261 K C 0.864 177.189 176.600 -0.459 0.000 1.048 261 K CA 0.966 57.081 56.287 -0.286 0.000 0.956 261 K CB 0.107 32.369 32.500 -0.396 0.000 0.746 261 K HN 0.289 nan 8.250 nan 0.000 0.461 262 W N 0.847 122.152 121.300 0.010 0.000 3.316 262 W HA 0.179 4.836 4.660 -0.005 0.000 0.327 262 W C 1.476 177.997 176.519 0.003 0.000 1.232 262 W CA -0.681 56.674 57.345 0.018 0.000 1.805 262 W CB -0.120 29.380 29.460 0.067 0.000 1.090 262 W HN 0.094 nan 8.180 nan 0.000 0.654 263 N N 1.615 120.388 118.700 0.122 0.000 2.022 263 N HA -0.133 4.604 4.740 -0.005 0.000 0.194 263 N C 0.628 176.166 175.510 0.047 0.000 1.057 263 N CA 1.513 54.615 53.050 0.086 0.000 0.849 263 N CB -0.369 38.145 38.487 0.046 0.000 1.044 263 N HN 0.333 nan 8.380 nan 0.000 0.424 264 N N 0.732 119.427 118.700 -0.008 0.000 2.635 264 N HA 0.113 4.850 4.740 -0.005 0.000 0.307 264 N C -0.683 174.768 175.510 -0.098 0.000 1.433 264 N CA -0.289 52.741 53.050 -0.034 0.000 0.973 264 N CB 1.025 39.497 38.487 -0.025 0.000 1.304 264 N HN -0.086 nan 8.380 nan 0.000 0.507 265 V N 1.903 121.728 119.914 -0.148 0.000 2.614 265 V HA 0.081 4.199 4.120 -0.005 0.000 0.291 265 V C 0.386 176.225 176.094 -0.424 0.000 1.049 265 V CA -0.166 61.960 62.300 -0.290 0.000 1.038 265 V CB 1.255 32.874 31.823 -0.339 0.000 0.980 265 V HN 0.537 nan 8.190 nan 0.000 0.481 266 S N 6.414 121.909 115.700 -0.341 0.000 2.422 266 S HA 0.568 5.035 4.470 -0.005 0.000 0.298 266 S C -0.937 173.478 174.600 -0.307 0.000 1.118 266 S CA -0.616 57.426 58.200 -0.264 0.000 1.083 266 S CB 0.394 63.520 63.200 -0.123 0.000 0.971 266 S HN 0.484 nan 8.310 nan 0.000 0.478 267 Y N 1.853 122.152 120.300 -0.002 0.000 2.301 267 Y HA 0.370 4.917 4.550 -0.005 0.000 0.325 267 Y C 1.667 177.557 175.900 -0.016 0.000 1.203 267 Y CA -0.795 57.306 58.100 0.002 0.000 1.255 267 Y CB 0.484 38.941 38.460 -0.006 0.000 1.232 267 Y HN 0.801 nan 8.280 nan 0.000 0.501 268 T N -1.487 113.158 114.554 0.152 0.000 2.908 268 T HA -0.064 4.283 4.350 -0.005 0.000 0.325 268 T C 0.808 175.552 174.700 0.073 0.000 1.092 268 T CA -0.453 61.697 62.100 0.083 0.000 1.125 268 T CB 0.588 69.496 68.868 0.066 0.000 1.016 268 T HN 0.630 nan 8.240 nan 0.000 0.550 269 D N 1.082 121.504 120.400 0.037 0.000 2.158 269 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 269 D C 2.164 178.469 176.300 0.009 0.000 0.995 269 D CA 1.698 55.708 54.000 0.017 0.000 0.846 269 D CB -0.507 40.303 40.800 0.017 0.000 0.941 269 D HN 0.658 nan 8.370 nan 0.000 0.456 270 S N 0.201 115.910 115.700 0.015 0.000 2.355 270 S HA -0.199 4.268 4.470 -0.005 0.000 0.222 270 S C 1.895 176.489 174.600 -0.011 0.000 1.031 270 S CA 1.563 59.766 58.200 0.005 0.000 0.993 270 S CB -0.008 63.199 63.200 0.011 0.000 0.859 270 S HN 0.288 nan 8.310 nan 0.000 0.453 271 E N 0.370 120.572 120.200 0.003 0.000 2.107 271 E HA -0.109 4.238 4.350 -0.005 0.000 0.191 271 E C 2.200 178.717 176.600 -0.138 0.000 0.982 271 E CA 0.879 57.255 56.400 -0.040 0.000 0.809 271 E CB -0.143 29.580 29.700 0.038 0.000 0.756 271 E HN 0.444 nan 8.360 nan 0.000 0.459 272 K N 0.504 120.851 120.400 -0.088 0.000 2.032 272 K HA -0.248 4.069 4.320 -0.005 0.000 0.209 272 K C 2.226 178.743 176.600 -0.138 0.000 1.048 272 K CA 1.876 58.075 56.287 -0.147 0.000 0.927 272 K CB -0.109 32.343 32.500 -0.080 0.000 0.712 272 K HN 0.265 nan 8.250 nan 0.000 0.441 273 E N 0.555 120.708 120.200 -0.077 0.000 2.150 273 E HA -0.195 4.152 4.350 -0.005 0.000 0.193 273 E C 1.447 178.010 176.600 -0.061 0.000 0.985 273 E CA 1.154 57.525 56.400 -0.049 0.000 0.814 273 E CB 0.037 29.727 29.700 -0.016 0.000 0.752 273 E HN 0.336 nan 8.360 nan 0.000 0.466 274 E N 0.664 120.817 120.200 -0.078 0.000 2.072 274 E HA -0.142 4.205 4.350 -0.005 0.000 0.191 274 E C 2.235 178.767 176.600 -0.114 0.000 0.985 274 E CA 1.260 57.611 56.400 -0.082 0.000 0.801 274 E CB -0.104 29.552 29.700 -0.074 0.000 0.750 274 E HN 0.412 nan 8.360 nan 0.000 0.452 275 I N 1.250 121.714 120.570 -0.178 0.000 2.142 275 I HA -0.327 3.840 4.170 -0.005 0.000 0.240 275 I C 2.646 178.685 176.117 -0.129 0.000 1.078 275 I CA 1.287 62.462 61.300 -0.208 0.000 1.343 275 I CB -0.300 37.474 38.000 -0.375 0.000 1.046 275 I HN 0.121 nan 8.210 nan 0.000 0.405 276 Q N 0.078 119.815 119.800 -0.105 0.000 2.062 276 Q HA -0.340 3.997 4.340 -0.005 0.000 0.209 276 Q C 2.267 178.243 176.000 -0.040 0.000 0.996 276 Q CA 2.132 57.910 55.803 -0.041 0.000 0.859 276 Q CB -0.225 28.514 28.738 0.002 0.000 0.920 276 Q HN 0.353 nan 8.270 nan 0.000 0.415 277 Q N 0.222 119.994 119.800 -0.047 0.000 2.062 277 Q HA -0.194 4.144 4.340 -0.005 0.000 0.209 277 Q C 2.126 178.084 176.000 -0.070 0.000 0.996 277 Q CA 2.155 57.929 55.803 -0.050 0.000 0.859 277 Q CB -0.768 27.943 28.738 -0.046 0.000 0.920 277 Q HN 0.216 nan 8.270 nan 0.000 0.415 278 S N -0.848 114.805 115.700 -0.079 0.000 2.365 278 S HA -0.153 4.314 4.470 -0.005 0.000 0.225 278 S C 1.855 176.382 174.600 -0.122 0.000 1.039 278 S CA 1.478 59.623 58.200 -0.091 0.000 1.033 278 S CB -0.411 62.739 63.200 -0.083 0.000 0.887 278 S HN 0.459 nan 8.310 nan 0.000 0.447 279 I N 1.220 121.729 120.570 -0.102 0.000 2.179 279 I HA -0.212 3.955 4.170 -0.005 0.000 0.242 279 I C 2.166 178.169 176.117 -0.189 0.000 1.088 279 I CA 1.125 62.347 61.300 -0.130 0.000 1.357 279 I CB -0.422 37.577 38.000 -0.002 0.000 1.051 279 I HN 0.297 nan 8.210 nan 0.000 0.409 280 L N 0.366 121.528 121.223 -0.103 0.000 2.043 280 L HA -0.265 4.072 4.340 -0.005 0.000 0.212 280 L C 2.568 179.364 176.870 -0.124 0.000 1.075 280 L CA 1.614 56.401 54.840 -0.087 0.000 0.752 280 L CB -0.655 41.375 42.059 -0.047 0.000 0.891 280 L HN 0.183 nan 8.230 nan 0.000 0.432 281 K N -0.192 120.128 120.400 -0.134 0.000 2.063 281 K HA -0.210 4.107 4.320 -0.005 0.000 0.208 281 K C 2.207 178.686 176.600 -0.202 0.000 1.048 281 K CA 1.441 57.641 56.287 -0.144 0.000 0.928 281 K CB -0.100 32.326 32.500 -0.124 0.000 0.713 281 K HN 0.339 nan 8.250 nan 0.000 0.442 282 Q N 0.031 119.652 119.800 -0.297 0.000 2.083 282 Q HA -0.055 4.282 4.340 -0.005 0.000 0.198 282 Q C 2.078 177.886 176.000 -0.320 0.000 0.969 282 Q CA 1.188 56.751 55.803 -0.399 0.000 0.838 282 Q CB -0.064 28.215 28.738 -0.766 0.000 0.900 282 Q HN 0.318 nan 8.270 nan 0.000 0.436 283 I N 0.907 121.280 120.570 -0.328 0.000 2.248 283 I HA -0.321 3.846 4.170 -0.005 0.000 0.248 283 I C 2.395 178.493 176.117 -0.032 0.000 1.107 283 I CA 1.310 62.572 61.300 -0.063 0.000 1.373 283 I CB -0.302 37.687 38.000 -0.018 0.000 1.055 283 I HN 0.331 nan 8.210 nan 0.000 0.418 284 E N 1.175 121.315 120.200 -0.100 0.000 2.051 284 E HA -0.256 4.091 4.350 -0.005 0.000 0.192 284 E C 2.114 178.628 176.600 -0.143 0.000 0.991 284 E CA 1.236 57.576 56.400 -0.100 0.000 0.799 284 E CB 0.167 29.802 29.700 -0.107 0.000 0.748 284 E HN 0.132 nan 8.360 nan 0.000 0.449 285 K N -0.052 120.202 120.400 -0.244 0.000 2.074 285 K HA -0.159 4.158 4.320 -0.005 0.000 0.209 285 K C 1.133 177.429 176.600 -0.507 0.000 1.048 285 K CA 1.343 57.358 56.287 -0.452 0.000 0.926 285 K CB -0.413 31.672 32.500 -0.692 0.000 0.713 285 K HN 0.292 nan 8.250 nan 0.000 0.444 286 Y N 0.161 120.449 120.300 -0.019 0.000 2.683 286 Y HA 0.171 4.718 4.550 -0.005 0.000 0.297 286 Y C 1.755 177.750 175.900 0.159 0.000 1.147 286 Y CA -0.209 57.979 58.100 0.148 0.000 1.274 286 Y CB -0.205 38.339 38.460 0.140 0.000 1.143 286 Y HN 0.025 nan 8.280 nan 0.000 0.527 287 S N 0.334 116.091 115.700 0.094 0.000 2.400 287 S HA -0.244 4.223 4.470 -0.005 0.000 0.234 287 S C 1.299 175.857 174.600 -0.071 0.000 1.049 287 S CA 2.321 60.526 58.200 0.010 0.000 1.039 287 S CB -0.122 63.049 63.200 -0.048 0.000 0.856 287 S HN 0.432 nan 8.310 nan 0.000 0.465 288 D N -0.013 120.228 120.400 -0.265 0.000 2.328 288 D HA 0.218 4.855 4.640 -0.005 0.000 0.221 288 D C -0.819 174.993 176.300 -0.814 0.000 1.072 288 D CA 0.173 53.833 54.000 -0.567 0.000 0.850 288 D CB -0.059 40.298 40.800 -0.738 0.000 0.922 288 D HN 0.443 nan 8.370 nan 0.000 0.516 289 F N 0.216 120.123 119.950 -0.072 0.000 2.451 289 F HA 0.309 4.833 4.527 -0.005 0.000 0.367 289 F C -1.627 174.193 175.800 0.033 0.000 1.100 289 F CA -2.458 55.360 58.000 -0.302 0.000 1.171 289 F CB 1.724 40.504 39.000 -0.365 0.000 1.405 289 F HN -0.245 nan 8.300 nan 0.000 0.482 290 P HA -0.288 nan 4.420 nan 0.000 0.216 290 P C 1.793 179.318 177.300 0.375 0.000 1.154 290 P CA 1.645 64.914 63.100 0.282 0.000 0.865 290 P CB 0.012 31.873 31.700 0.269 0.000 0.789 291 Y N 0.004 120.580 120.300 0.459 0.000 2.181 291 Y HA -0.204 4.343 4.550 -0.004 0.000 0.288 291 Y C 2.070 178.137 175.900 0.278 0.000 1.146 291 Y CA 1.373 59.693 58.100 0.365 0.000 1.164 291 Y CB -0.710 37.971 38.460 0.368 0.000 0.982 291 Y HN -0.268 nan 8.280 nan 0.000 0.515 292 V N -1.294 118.910 119.914 0.483 0.000 2.379 292 V HA -0.249 3.868 4.120 -0.005 0.000 0.245 292 V C 2.275 178.579 176.094 0.350 0.000 1.044 292 V CA 1.476 63.955 62.300 0.298 0.000 1.036 292 V CB -0.668 31.300 31.823 0.243 0.000 0.664 292 V HN 0.304 nan 8.190 nan 0.000 0.453 293 V N 0.868 120.990 119.914 0.346 0.000 2.287 293 V HA -0.323 3.794 4.120 -0.005 0.000 0.248 293 V C 2.347 178.561 176.094 0.200 0.000 1.053 293 V CA 2.644 65.119 62.300 0.292 0.000 1.027 293 V CB -1.026 30.918 31.823 0.202 0.000 0.646 293 V HN 0.680 nan 8.190 nan 0.000 0.447 294 N N -0.551 118.226 118.700 0.128 0.000 2.104 294 N HA -0.266 4.471 4.740 -0.005 0.000 0.190 294 N C 1.829 177.327 175.510 -0.020 0.000 1.024 294 N CA 1.976 55.047 53.050 0.036 0.000 0.853 294 N CB -0.394 38.088 38.487 -0.009 0.000 1.008 294 N HN 0.625 nan 8.380 nan 0.000 0.424 295 Y N -0.306 119.881 120.300 -0.188 0.000 2.145 295 Y HA -0.242 4.305 4.550 -0.005 0.000 0.286 295 Y C 1.649 177.415 175.900 -0.223 0.000 1.145 295 Y CA 1.781 59.709 58.100 -0.287 0.000 1.148 295 Y CB -0.678 37.525 38.460 -0.428 0.000 0.981 295 Y HN 0.200 nan 8.280 nan 0.000 0.507 296 Y N 0.727 120.968 120.300 -0.098 0.000 2.200 296 Y HA -0.196 4.351 4.550 -0.005 0.000 0.290 296 Y C 2.742 178.559 175.900 -0.139 0.000 1.137 296 Y CA 1.679 59.684 58.100 -0.159 0.000 1.163 296 Y CB -0.304 38.183 38.460 0.046 0.000 0.988 296 Y HN 0.159 nan 8.280 nan 0.000 0.518 297 R N 0.437 120.987 120.500 0.083 0.000 2.115 297 R HA -0.145 4.192 4.340 -0.005 0.000 0.230 297 R C 1.546 177.844 176.300 -0.004 0.000 1.111 297 R CA 1.685 57.813 56.100 0.048 0.000 0.976 297 R CB -0.531 29.801 30.300 0.054 0.000 0.870 297 R HN 0.212 nan 8.270 nan 0.000 0.445 298 N N 1.157 119.813 118.700 -0.072 0.000 2.149 298 N HA -0.144 4.594 4.740 -0.005 0.000 0.188 298 N C 1.730 177.184 175.510 -0.093 0.000 1.019 298 N CA 1.505 54.502 53.050 -0.088 0.000 0.857 298 N CB -0.240 38.164 38.487 -0.138 0.000 0.997 298 N HN 0.396 nan 8.380 nan 0.000 0.426 299 R N 0.003 120.399 120.500 -0.174 0.000 2.075 299 R HA -0.018 4.319 4.340 -0.005 0.000 0.232 299 R C 1.955 178.249 176.300 -0.010 0.000 1.126 299 R CA 0.531 56.555 56.100 -0.126 0.000 0.963 299 R CB -0.320 29.858 30.300 -0.203 0.000 0.858 299 R HN 0.085 nan 8.270 nan 0.000 0.435 300 L N 0.689 121.932 121.223 0.033 0.000 1.989 300 L HA -0.195 4.142 4.340 -0.005 0.000 0.211 300 L C 2.451 179.446 176.870 0.208 0.000 1.071 300 L CA 2.087 56.994 54.840 0.112 0.000 0.749 300 L CB -0.982 41.149 42.059 0.120 0.000 0.890 300 L HN 0.142 nan 8.230 nan 0.000 0.431 301 S N -0.822 114.974 115.700 0.159 0.000 2.419 301 S HA -0.191 4.276 4.470 -0.005 0.000 0.235 301 S C 2.077 176.783 174.600 0.177 0.000 1.019 301 S CA 1.189 59.501 58.200 0.187 0.000 0.982 301 S CB -0.364 62.886 63.200 0.083 0.000 0.789 301 S HN 0.461 nan 8.310 nan 0.000 0.490 302 A N 1.164 124.042 122.820 0.097 0.000 2.015 302 A HA 0.215 4.533 4.320 -0.005 0.000 0.219 302 A C 2.152 179.774 177.584 0.063 0.000 1.163 302 A CA 1.081 53.160 52.037 0.070 0.000 0.646 302 A CB -0.624 18.399 19.000 0.039 0.000 0.806 302 A HN 0.606 nan 8.150 nan 0.000 0.448 303 L N -2.303 118.932 121.223 0.020 0.000 2.291 303 L HA -0.053 4.285 4.340 -0.005 0.000 0.214 303 L C 1.762 178.439 176.870 -0.321 0.000 1.120 303 L CA 0.864 55.616 54.840 -0.147 0.000 0.799 303 L CB -0.287 41.588 42.059 -0.307 0.000 0.925 303 L HN 0.416 nan 8.230 nan 0.000 0.446 304 F N -1.857 118.119 119.950 0.043 0.000 2.694 304 F HA 0.127 4.651 4.527 -0.005 0.000 0.292 304 F C 1.428 177.244 175.800 0.026 0.000 1.121 304 F CA -0.626 57.393 58.000 0.032 0.000 1.352 304 F CB 0.013 39.025 39.000 0.021 0.000 1.107 304 F HN -0.093 nan 8.300 nan 0.000 0.597 305 D N 0.000 120.514 120.400 0.190 0.000 6.856 305 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 305 D CA 0.000 54.064 54.000 0.106 0.000 0.868 305 D CB 0.000 40.848 40.800 0.080 0.000 0.688 305 D HN 0.000 nan 8.370 nan 0.000 0.683