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 1rva_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.478 174.600 -0.203 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 L N 1.599 122.534 121.223 -0.481 0.000 1.989 3 L HA 0.159 4.518 4.340 0.032 0.000 0.211 3 L C 2.693 179.416 176.870 -0.244 0.000 1.071 3 L CA 2.407 56.861 54.840 -0.644 0.000 0.749 3 L CB -0.839 40.940 42.059 -0.466 0.000 0.890 3 L HN 0.874 nan 8.230 nan 0.000 0.431 4 R N -0.511 119.890 120.500 -0.165 0.000 2.083 4 R HA -0.184 4.176 4.340 0.032 0.000 0.237 4 R C 2.398 178.510 176.300 -0.313 0.000 1.137 4 R CA 1.996 57.865 56.100 -0.385 0.000 0.951 4 R CB -0.421 29.584 30.300 -0.493 0.000 0.851 4 R HN 0.720 nan 8.270 nan 0.000 0.434 5 S N 0.078 115.664 115.700 -0.189 0.000 2.383 5 S HA -0.108 4.382 4.470 0.032 0.000 0.227 5 S C 1.442 175.983 174.600 -0.098 0.000 1.026 5 S CA 1.272 59.393 58.200 -0.131 0.000 0.981 5 S CB -0.169 62.992 63.200 -0.064 0.000 0.818 5 S HN 0.308 nan 8.310 nan 0.000 0.472 6 D N 1.383 121.749 120.400 -0.057 0.000 2.117 6 D HA 0.022 4.681 4.640 0.032 0.000 0.198 6 D C 1.874 178.141 176.300 -0.056 0.000 0.982 6 D CA 0.661 54.663 54.000 0.003 0.000 0.828 6 D CB -0.499 40.393 40.800 0.154 0.000 0.967 6 D HN 0.311 nan 8.370 nan 0.000 0.464 7 L N 0.920 122.077 121.223 -0.111 0.000 2.017 7 L HA -0.080 4.280 4.340 0.032 0.000 0.208 7 L C 2.134 178.869 176.870 -0.225 0.000 1.073 7 L CA 1.320 56.072 54.840 -0.146 0.000 0.745 7 L CB -0.571 41.397 42.059 -0.153 0.000 0.894 7 L HN 0.017 nan 8.230 nan 0.000 0.432 8 I N -0.374 120.018 120.570 -0.297 0.000 2.286 8 I HA -0.304 3.886 4.170 0.032 0.000 0.248 8 I C 2.040 177.872 176.117 -0.476 0.000 1.115 8 I CA 1.051 62.079 61.300 -0.453 0.000 1.392 8 I CB -0.473 37.284 38.000 -0.405 0.000 1.065 8 I HN 0.385 nan 8.210 nan 0.000 0.418 9 N N 1.198 119.776 118.700 -0.203 0.000 2.106 9 N HA -0.103 4.657 4.740 0.032 0.000 0.188 9 N C 1.949 177.438 175.510 -0.035 0.000 1.029 9 N CA 1.608 54.630 53.050 -0.046 0.000 0.848 9 N CB -0.437 38.057 38.487 0.012 0.000 1.007 9 N HN 0.317 nan 8.380 nan 0.000 0.423 10 A N 1.402 124.185 122.820 -0.061 0.000 1.940 10 A HA -0.078 4.262 4.320 0.032 0.000 0.219 10 A C 2.398 179.963 177.584 -0.032 0.000 1.176 10 A CA 0.993 53.011 52.037 -0.032 0.000 0.631 10 A CB -0.754 18.220 19.000 -0.044 0.000 0.814 10 A HN 0.212 nan 8.150 nan 0.000 0.446 11 L N -2.025 119.125 121.223 -0.121 0.000 2.027 11 L HA -0.194 4.165 4.340 0.032 0.000 0.206 11 L C 2.628 179.509 176.870 0.019 0.000 1.074 11 L CA 1.325 56.105 54.840 -0.100 0.000 0.745 11 L CB -0.712 41.189 42.059 -0.263 0.000 0.898 11 L HN 0.412 nan 8.230 nan 0.000 0.433 12 Y N 0.165 120.476 120.300 0.018 0.000 2.114 12 Y HA -0.291 4.278 4.550 0.032 0.000 0.284 12 Y C 2.446 178.378 175.900 0.054 0.000 1.143 12 Y CA 1.286 59.405 58.100 0.032 0.000 1.135 12 Y CB -0.909 37.563 38.460 0.019 0.000 0.980 12 Y HN 0.237 nan 8.280 nan 0.000 0.499 13 D N -0.292 120.236 120.400 0.213 0.000 2.087 13 D HA -0.206 4.453 4.640 0.032 0.000 0.192 13 D C 2.169 178.553 176.300 0.141 0.000 0.993 13 D CA 1.637 55.718 54.000 0.136 0.000 0.828 13 D CB -0.106 40.752 40.800 0.096 0.000 0.968 13 D HN 0.251 nan 8.370 nan 0.000 0.448 14 E N 0.036 120.341 120.200 0.176 0.000 2.085 14 E HA -0.228 4.141 4.350 0.032 0.000 0.194 14 E C 1.762 178.638 176.600 0.461 0.000 0.994 14 E CA 1.502 58.071 56.400 0.282 0.000 0.801 14 E CB -0.396 29.399 29.700 0.159 0.000 0.743 14 E HN 0.239 nan 8.360 nan 0.000 0.453 15 N N -0.255 118.706 118.700 0.435 0.000 2.188 15 N HA -0.178 4.581 4.740 0.032 0.000 0.184 15 N C 1.727 177.370 175.510 0.222 0.000 1.018 15 N CA 1.409 54.704 53.050 0.408 0.000 0.858 15 N CB -0.099 38.579 38.487 0.319 0.000 0.989 15 N HN 0.246 nan 8.380 nan 0.000 0.426 16 Q N -0.186 119.709 119.800 0.159 0.000 2.230 16 Q HA -0.074 4.285 4.340 0.032 0.000 0.202 16 Q C 1.239 177.247 176.000 0.013 0.000 0.963 16 Q CA 1.042 56.890 55.803 0.075 0.000 0.866 16 Q CB 0.156 28.928 28.738 0.056 0.000 0.931 16 Q HN 0.349 nan 8.270 nan 0.000 0.452 17 K N -1.066 119.309 120.400 -0.042 0.000 2.242 17 K HA 0.032 4.372 4.320 0.032 0.000 0.200 17 K C -0.354 176.000 176.600 -0.410 0.000 1.050 17 K CA 0.396 56.500 56.287 -0.305 0.000 0.981 17 K CB 0.501 32.666 32.500 -0.557 0.000 0.795 17 K HN 0.031 nan 8.250 nan 0.000 0.477 18 Y N 0.695 121.128 120.300 0.222 0.000 2.393 18 Y HA 0.304 4.873 4.550 0.032 0.000 0.341 18 Y C -0.745 175.249 175.900 0.156 0.000 0.988 18 Y CA -1.579 56.663 58.100 0.237 0.000 1.078 18 Y CB 1.503 40.195 38.460 0.387 0.000 1.203 18 Y HN -0.158 nan 8.280 nan 0.000 0.453 19 D N 2.060 122.631 120.400 0.286 0.000 2.471 19 D HA 0.314 4.973 4.640 0.032 0.000 0.245 19 D C -0.804 175.599 176.300 0.171 0.000 1.116 19 D CA -0.361 53.764 54.000 0.207 0.000 0.853 19 D CB 2.263 43.172 40.800 0.183 0.000 1.123 19 D HN 0.192 nan 8.370 nan 0.000 0.540 20 V N 1.924 121.910 119.914 0.120 0.000 2.585 20 V HA 0.037 4.177 4.120 0.032 0.000 0.296 20 V C 1.511 177.637 176.094 0.054 0.000 1.035 20 V CA -0.110 62.231 62.300 0.068 0.000 1.084 20 V CB 0.812 32.613 31.823 -0.037 0.000 0.953 20 V HN 0.881 nan 8.190 nan 0.000 0.483 21 C N 1.789 121.087 119.300 -0.002 0.000 3.642 21 C HA 0.772 5.252 4.460 0.032 0.000 0.305 21 C C 0.708 175.656 174.990 -0.070 0.000 1.492 21 C CA 0.033 59.008 59.018 -0.070 0.000 1.809 21 C CB -0.790 26.884 27.740 -0.110 0.000 2.639 21 C HN 1.109 nan 8.230 nan 0.000 0.672 22 G N 1.114 109.899 108.800 -0.025 0.000 2.349 22 G HA2 0.512 4.492 3.960 0.032 0.000 0.294 22 G HA3 0.512 4.492 3.960 0.032 0.000 0.294 22 G C -1.558 173.365 174.900 0.038 0.000 1.380 22 G CA -0.245 44.861 45.100 0.010 0.000 0.811 22 G HN 0.886 nan 8.290 nan 0.000 0.519 23 I N -1.462 119.159 120.570 0.086 0.000 2.525 23 I HA 0.888 5.078 4.170 0.032 0.000 0.301 23 I C -0.598 175.613 176.117 0.156 0.000 0.992 23 I CA -1.182 60.166 61.300 0.080 0.000 1.162 23 I CB 2.086 40.106 38.000 0.032 0.000 1.332 23 I HN 0.604 nan 8.210 nan 0.000 0.458 24 I N 4.063 124.702 120.570 0.115 0.000 2.646 24 I HA 0.509 4.698 4.170 0.032 0.000 0.299 24 I C 0.097 176.289 176.117 0.126 0.000 1.036 24 I CA -0.327 61.057 61.300 0.140 0.000 1.074 24 I CB 2.183 40.232 38.000 0.081 0.000 1.258 24 I HN 0.956 nan 8.210 nan 0.000 0.430 25 S N 5.081 120.881 115.700 0.167 0.000 2.687 25 S HA 0.558 5.047 4.470 0.032 0.000 0.283 25 S C 0.994 175.640 174.600 0.076 0.000 1.170 25 S CA -0.088 58.187 58.200 0.125 0.000 1.008 25 S CB 1.720 65.036 63.200 0.193 0.000 1.026 25 S HN 0.828 nan 8.310 nan 0.000 0.541 26 A N 0.481 123.332 122.820 0.052 0.000 2.070 26 A HA -0.020 4.319 4.320 0.032 0.000 0.220 26 A C 1.569 179.175 177.584 0.036 0.000 1.159 26 A CA 1.466 53.524 52.037 0.035 0.000 0.656 26 A CB -0.867 18.148 19.000 0.024 0.000 0.800 26 A HN 0.856 nan 8.150 nan 0.000 0.453 27 E N -1.395 118.833 120.200 0.046 0.000 2.489 27 E HA 0.330 4.700 4.350 0.032 0.000 0.193 27 E C 1.179 177.800 176.600 0.035 0.000 1.057 27 E CA 0.670 57.093 56.400 0.038 0.000 0.866 27 E CB -0.108 29.617 29.700 0.042 0.000 0.916 27 E HN 0.712 nan 8.360 nan 0.000 0.500 28 G N 0.972 109.798 108.800 0.043 0.000 2.157 28 G HA2 -0.344 3.636 3.960 0.032 0.000 0.239 28 G HA3 -0.344 3.636 3.960 0.032 0.000 0.239 28 G C 0.230 175.147 174.900 0.028 0.000 0.982 28 G CA 0.169 45.290 45.100 0.035 0.000 0.650 28 G HN 0.241 nan 8.290 nan 0.000 0.527 29 K N 0.479 120.901 120.400 0.036 0.000 2.201 29 K HA 0.668 5.007 4.320 0.032 0.000 0.278 29 K C 0.132 176.716 176.600 -0.027 0.000 1.027 29 K CA -0.711 55.553 56.287 -0.040 0.000 0.909 29 K CB 0.380 32.833 32.500 -0.079 0.000 1.062 29 K HN 0.229 nan 8.250 nan 0.000 0.465 30 I N 4.845 125.364 120.570 -0.086 0.000 2.377 30 I HA 0.218 4.407 4.170 0.032 0.000 0.293 30 I C -0.988 175.082 176.117 -0.079 0.000 0.987 30 I CA -0.993 60.318 61.300 0.019 0.000 1.185 30 I CB 0.925 38.964 38.000 0.064 0.000 1.341 30 I HN 0.508 nan 8.210 nan 0.000 0.455 31 Y N 7.065 127.413 120.300 0.079 0.000 2.331 31 Y HA 0.406 4.978 4.550 0.036 0.000 0.338 31 Y C -2.078 173.863 175.900 0.068 0.000 0.992 31 Y CA -2.926 55.223 58.100 0.081 0.000 1.121 31 Y CB 0.679 39.161 38.460 0.035 0.000 1.184 31 Y HN 0.370 nan 8.280 nan 0.000 0.469 32 P HA 0.106 nan 4.420 nan 0.000 0.273 32 P C -0.570 176.767 177.300 0.061 0.000 1.250 32 P CA -0.150 63.012 63.100 0.104 0.000 0.793 32 P CB 1.350 33.135 31.700 0.142 0.000 1.011 33 L N -0.001 121.220 121.223 -0.003 0.000 2.399 33 L HA 0.541 4.900 4.340 0.032 0.000 0.265 33 L C 1.440 178.292 176.870 -0.029 0.000 1.089 33 L CA -0.572 54.251 54.840 -0.029 0.000 0.802 33 L CB 0.556 42.574 42.059 -0.068 0.000 1.180 33 L HN 0.444 nan 8.230 nan 0.000 0.454 34 G N -0.156 108.621 108.800 -0.038 0.000 2.522 34 G HA2 0.336 4.316 3.960 0.032 0.000 0.304 34 G HA3 0.336 4.316 3.960 0.032 0.000 0.304 34 G C 0.445 175.318 174.900 -0.044 0.000 1.210 34 G CA -0.384 44.697 45.100 -0.031 0.000 0.960 34 G HN 0.638 nan 8.290 nan 0.000 0.497 35 S N -0.196 115.488 115.700 -0.027 0.000 2.425 35 S HA 0.001 4.490 4.470 0.032 0.000 0.225 35 S C 0.837 175.436 174.600 -0.002 0.000 1.024 35 S CA 0.448 58.640 58.200 -0.013 0.000 0.951 35 S CB -0.173 63.027 63.200 -0.000 0.000 0.796 35 S HN 0.815 nan 8.310 nan 0.000 0.498 36 D N 1.423 121.817 120.400 -0.010 0.000 2.372 36 D HA 0.045 4.704 4.640 0.032 0.000 0.243 36 D C 0.564 176.882 176.300 0.030 0.000 1.121 36 D CA 0.095 54.102 54.000 0.012 0.000 0.898 36 D CB 0.493 41.295 40.800 0.003 0.000 1.202 36 D HN -0.084 nan 8.370 nan 0.000 0.428 37 T N 0.875 115.505 114.554 0.126 0.000 2.897 37 T HA -0.211 4.158 4.350 0.032 0.000 0.271 37 T C 1.575 176.325 174.700 0.083 0.000 1.084 37 T CA 1.580 63.796 62.100 0.193 0.000 1.123 37 T CB -0.151 68.900 68.868 0.305 0.000 0.865 37 T HN 0.449 nan 8.240 nan 0.000 0.496 38 K N 1.152 121.581 120.400 0.048 0.000 2.063 38 K HA -0.063 4.276 4.320 0.032 0.000 0.208 38 K C 1.991 178.579 176.600 -0.020 0.000 1.048 38 K CA 1.225 57.526 56.287 0.023 0.000 0.928 38 K CB -0.712 31.797 32.500 0.015 0.000 0.713 38 K HN 0.189 nan 8.250 nan 0.000 0.442 39 V N 0.636 120.518 119.914 -0.054 0.000 2.323 39 V HA -0.163 3.977 4.120 0.032 0.000 0.244 39 V C 2.239 178.213 176.094 -0.199 0.000 1.041 39 V CA 1.634 63.870 62.300 -0.106 0.000 1.025 39 V CB -0.353 31.408 31.823 -0.104 0.000 0.656 39 V HN 0.273 nan 8.190 nan 0.000 0.451 40 L N 0.789 121.853 121.223 -0.266 0.000 2.141 40 L HA -0.138 4.222 4.340 0.032 0.000 0.209 40 L C 2.689 179.324 176.870 -0.392 0.000 1.094 40 L CA 1.689 56.215 54.840 -0.523 0.000 0.763 40 L CB -0.698 40.932 42.059 -0.715 0.000 0.908 40 L HN 0.535 nan 8.230 nan 0.000 0.437 41 S N -1.773 113.889 115.700 -0.063 0.000 2.383 41 S HA -0.165 4.324 4.470 0.032 0.000 0.227 41 S C 1.939 176.537 174.600 -0.004 0.000 1.026 41 S CA 1.534 59.781 58.200 0.079 0.000 0.981 41 S CB -0.711 62.575 63.200 0.143 0.000 0.818 41 S HN 0.321 nan 8.310 nan 0.000 0.472 42 T N 2.438 116.952 114.554 -0.066 0.000 2.777 42 T HA 0.079 4.449 4.350 0.032 0.000 0.266 42 T C 1.646 176.281 174.700 -0.108 0.000 1.040 42 T CA 1.291 63.355 62.100 -0.060 0.000 1.141 42 T CB -0.435 68.396 68.868 -0.061 0.000 0.868 42 T HN 0.246 nan 8.240 nan 0.000 0.444 43 I N 0.780 121.195 120.570 -0.258 0.000 2.226 43 I HA -0.059 4.130 4.170 0.032 0.000 0.245 43 I C 1.750 177.692 176.117 -0.291 0.000 1.100 43 I CA 1.041 62.140 61.300 -0.334 0.000 1.374 43 I CB -0.687 36.986 38.000 -0.544 0.000 1.057 43 I HN 0.171 nan 8.210 nan 0.000 0.413 44 F N 0.544 120.348 119.950 -0.242 0.000 2.293 44 F HA -0.092 4.453 4.527 0.030 0.000 0.300 44 F C 2.468 178.171 175.800 -0.162 0.000 1.086 44 F CA 0.767 58.504 58.000 -0.438 0.000 1.375 44 F CB -0.886 37.600 39.000 -0.857 0.000 1.045 44 F HN 0.126 nan 8.300 nan 0.000 0.516 45 E N 0.429 120.706 120.200 0.129 0.000 2.028 45 E HA -0.159 4.211 4.350 0.032 0.000 0.191 45 E C 2.483 179.211 176.600 0.212 0.000 0.988 45 E CA 1.063 57.582 56.400 0.198 0.000 0.799 45 E CB -0.664 29.117 29.700 0.135 0.000 0.755 45 E HN 0.371 nan 8.360 nan 0.000 0.447 46 L N 0.034 121.340 121.223 0.138 0.000 2.083 46 L HA -0.160 4.199 4.340 0.032 0.000 0.209 46 L C 2.522 179.485 176.870 0.155 0.000 1.083 46 L CA 0.858 55.774 54.840 0.127 0.000 0.752 46 L CB -0.441 41.660 42.059 0.069 0.000 0.899 46 L HN 0.054 nan 8.230 nan 0.000 0.433 47 F N 0.681 120.645 119.950 0.023 0.000 2.171 47 F HA -0.212 4.332 4.527 0.029 0.000 0.300 47 F C 2.535 178.378 175.800 0.070 0.000 1.090 47 F CA 1.649 59.672 58.000 0.039 0.000 1.293 47 F CB -0.095 38.940 39.000 0.058 0.000 1.013 47 F HN -0.051 nan 8.300 nan 0.000 0.486 48 S N 0.065 115.866 115.700 0.170 0.000 2.436 48 S HA -0.061 4.428 4.470 0.032 0.000 0.228 48 S C 1.862 176.411 174.600 -0.085 0.000 1.014 48 S CA 0.556 58.799 58.200 0.071 0.000 0.950 48 S CB -0.218 63.116 63.200 0.223 0.000 0.784 48 S HN 0.359 nan 8.310 nan 0.000 0.504 49 R N 1.494 122.004 120.500 0.016 0.000 2.094 49 R HA -0.117 4.243 4.340 0.032 0.000 0.239 49 R C -0.671 175.567 176.300 -0.103 0.000 1.137 49 R CA 1.837 57.932 56.100 -0.008 0.000 0.943 49 R CB -1.810 28.618 30.300 0.212 0.000 0.850 49 R HN 0.349 nan 8.270 nan 0.000 0.433 50 P HA -0.137 nan 4.420 nan 0.000 0.215 50 P C 1.157 178.377 177.300 -0.134 0.000 1.153 50 P CA 1.282 64.317 63.100 -0.108 0.000 0.853 50 P CB -0.054 31.566 31.700 -0.132 0.000 0.788 51 I N -1.216 119.250 120.570 -0.174 0.000 2.127 51 I HA -0.252 3.938 4.170 0.032 0.000 0.241 51 I C 2.348 178.377 176.117 -0.147 0.000 1.075 51 I CA 1.561 62.769 61.300 -0.152 0.000 1.334 51 I CB -0.782 37.122 38.000 -0.159 0.000 1.040 51 I HN -0.136 nan 8.210 nan 0.000 0.405 52 I N 0.907 121.344 120.570 -0.221 0.000 2.118 52 I HA -0.354 3.835 4.170 0.032 0.000 0.241 52 I C 2.395 178.405 176.117 -0.179 0.000 1.070 52 I CA 2.064 63.203 61.300 -0.268 0.000 1.327 52 I CB -0.551 37.098 38.000 -0.585 0.000 1.034 52 I HN 0.331 nan 8.210 nan 0.000 0.405 53 N N 0.867 119.472 118.700 -0.158 0.000 2.166 53 N HA -0.240 4.520 4.740 0.032 0.000 0.186 53 N C 1.850 177.337 175.510 -0.037 0.000 1.019 53 N CA 1.371 54.380 53.050 -0.069 0.000 0.856 53 N CB -0.062 38.404 38.487 -0.036 0.000 0.993 53 N HN 0.181 nan 8.380 nan 0.000 0.426 54 K N 0.089 120.460 120.400 -0.048 0.000 2.002 54 K HA -0.086 4.254 4.320 0.032 0.000 0.209 54 K C 1.640 178.239 176.600 -0.001 0.000 1.048 54 K CA 1.145 57.416 56.287 -0.027 0.000 0.930 54 K CB -0.069 32.408 32.500 -0.038 0.000 0.714 54 K HN 0.149 nan 8.250 nan 0.000 0.438 55 I N 1.493 122.066 120.570 0.004 0.000 2.286 55 I HA -0.190 4.000 4.170 0.032 0.000 0.248 55 I C 2.544 178.756 176.117 0.158 0.000 1.115 55 I CA 1.334 62.678 61.300 0.073 0.000 1.392 55 I CB -1.562 36.463 38.000 0.041 0.000 1.065 55 I HN 0.231 nan 8.210 nan 0.000 0.418 56 A N 0.458 123.323 122.820 0.075 0.000 1.902 56 A HA -0.197 4.143 4.320 0.032 0.000 0.217 56 A C 2.284 179.967 177.584 0.166 0.000 1.181 56 A CA 1.423 53.527 52.037 0.113 0.000 0.623 56 A CB -0.587 18.431 19.000 0.030 0.000 0.818 56 A HN 0.440 nan 8.150 nan 0.000 0.443 57 E N -0.476 119.771 120.200 0.078 0.000 2.077 57 E HA -0.214 4.155 4.350 0.032 0.000 0.193 57 E C 2.029 178.648 176.600 0.031 0.000 0.989 57 E CA 1.273 57.699 56.400 0.044 0.000 0.800 57 E CB -0.152 29.553 29.700 0.009 0.000 0.746 57 E HN 0.631 nan 8.360 nan 0.000 0.452 58 K N 0.389 120.796 120.400 0.012 0.000 2.360 58 K HA -0.170 4.169 4.320 0.032 0.000 0.201 58 K C 1.040 177.514 176.600 -0.211 0.000 1.046 58 K CA 1.143 57.370 56.287 -0.100 0.000 0.940 58 K CB 0.056 32.476 32.500 -0.133 0.000 0.748 58 K HN 0.279 nan 8.250 nan 0.000 0.465 59 H N -1.416 117.707 119.070 0.090 0.000 2.592 59 H HA 0.130 4.706 4.556 0.032 0.000 0.279 59 H C 0.655 176.032 175.328 0.082 0.000 1.089 59 H CA 0.561 56.694 56.048 0.141 0.000 1.150 59 H CB 1.170 31.104 29.762 0.286 0.000 1.575 59 H HN 0.450 nan 8.280 nan 0.000 0.547 60 G N 1.133 109.987 108.800 0.091 0.000 2.176 60 G HA2 -0.301 3.679 3.960 0.032 0.000 0.252 60 G HA3 -0.301 3.679 3.960 0.032 0.000 0.252 60 G C -0.521 174.293 174.900 -0.143 0.000 1.024 60 G CA -0.052 45.020 45.100 -0.047 0.000 0.755 60 G HN 0.355 nan 8.290 nan 0.000 0.507 61 Y N -1.031 119.242 120.300 -0.046 0.000 2.330 61 Y HA 0.651 5.221 4.550 0.034 0.000 0.336 61 Y C 0.835 176.628 175.900 -0.177 0.000 1.036 61 Y CA -1.138 56.891 58.100 -0.118 0.000 1.125 61 Y CB 1.099 39.519 38.460 -0.066 0.000 1.194 61 Y HN 0.114 nan 8.280 nan 0.000 0.469 62 I N 3.325 123.774 120.570 -0.201 0.000 2.519 62 I HA 0.212 4.401 4.170 0.032 0.000 0.287 62 I C -0.525 175.518 176.117 -0.123 0.000 1.047 62 I CA -0.177 60.965 61.300 -0.263 0.000 1.381 62 I CB 0.963 38.608 38.000 -0.592 0.000 1.417 62 I HN 0.236 nan 8.210 nan 0.000 0.540 63 V N 6.174 126.084 119.914 -0.006 0.000 2.448 63 V HA 0.462 4.602 4.120 0.032 0.000 0.295 63 V C -0.307 175.879 176.094 0.153 0.000 1.025 63 V CA -0.723 61.637 62.300 0.100 0.000 0.859 63 V CB 1.470 33.357 31.823 0.106 0.000 0.988 63 V HN 0.651 nan 8.190 nan 0.000 0.431 64 E N 3.131 123.465 120.200 0.223 0.000 2.248 64 E HA 0.518 4.887 4.350 0.032 0.000 0.267 64 E C -1.031 175.658 176.600 0.148 0.000 0.877 64 E CA -0.648 55.877 56.400 0.208 0.000 0.759 64 E CB 2.729 32.611 29.700 0.303 0.000 1.182 64 E HN 0.706 nan 8.360 nan 0.000 0.418 65 E N 2.350 122.586 120.200 0.061 0.000 2.222 65 E HA 0.377 4.746 4.350 0.032 0.000 0.267 65 E C -2.312 174.261 176.600 -0.046 0.000 0.963 65 E CA -2.056 54.304 56.400 -0.068 0.000 0.837 65 E CB 1.020 30.657 29.700 -0.105 0.000 1.183 65 E HN 0.224 nan 8.360 nan 0.000 0.403 66 P HA 0.054 nan 4.420 nan 0.000 0.272 66 P C -0.205 177.043 177.300 -0.086 0.000 1.230 66 P CA -0.047 63.016 63.100 -0.063 0.000 0.788 66 P CB 0.903 32.580 31.700 -0.039 0.000 0.949 67 K N 0.013 120.337 120.400 -0.127 0.000 2.172 67 K HA 0.059 4.398 4.320 0.032 0.000 0.203 67 K C 0.386 176.879 176.600 -0.179 0.000 1.040 67 K CA 0.497 56.705 56.287 -0.132 0.000 0.974 67 K CB 0.009 32.431 32.500 -0.130 0.000 0.857 67 K HN 0.433 nan 8.250 nan 0.000 0.464 68 Q N 1.479 121.079 119.800 -0.334 0.000 2.327 68 Q HA 0.068 4.427 4.340 0.032 0.000 0.254 68 Q C 0.404 176.290 176.000 -0.190 0.000 0.952 68 Q CA 0.231 55.819 55.803 -0.357 0.000 0.884 68 Q CB 1.122 29.408 28.738 -0.754 0.000 1.224 68 Q HN 0.131 nan 8.270 nan 0.000 0.422 69 Q N 1.165 120.916 119.800 -0.081 0.000 2.488 69 Q HA -0.066 4.293 4.340 0.032 0.000 0.211 69 Q C -0.143 175.888 176.000 0.050 0.000 0.967 69 Q CA 0.590 56.384 55.803 -0.015 0.000 0.926 69 Q CB 0.178 28.908 28.738 -0.014 0.000 0.992 69 Q HN 0.552 nan 8.270 nan 0.000 0.506 70 N N -0.714 118.058 118.700 0.120 0.000 2.541 70 N HA 0.078 4.837 4.740 0.032 0.000 0.297 70 N C -1.285 174.410 175.510 0.308 0.000 1.503 70 N CA -0.264 52.890 53.050 0.172 0.000 0.919 70 N CB 0.039 38.602 38.487 0.128 0.000 1.305 70 N HN -0.031 nan 8.380 nan 0.000 0.501 71 H N 0.101 119.208 119.070 0.063 0.000 2.505 71 H HA 0.335 4.908 4.556 0.028 0.000 0.338 71 H C -1.265 174.121 175.328 0.098 0.000 1.057 71 H CA -0.919 55.180 56.048 0.085 0.000 1.202 71 H CB 0.938 30.718 29.762 0.029 0.000 1.466 71 H HN 0.301 nan 8.280 nan 0.000 0.499 72 Y N 5.909 126.234 120.300 0.040 0.000 2.307 72 Y HA 0.433 4.997 4.550 0.024 0.000 0.324 72 Y C -2.702 173.111 175.900 -0.144 0.000 1.238 72 Y CA -2.015 56.051 58.100 -0.057 0.000 1.280 72 Y CB 1.126 39.519 38.460 -0.111 0.000 1.248 72 Y HN 0.478 nan 8.280 nan 0.000 0.508 73 P HA 0.212 nan 4.420 nan 0.000 0.288 73 P C -0.586 176.474 177.300 -0.401 0.000 1.297 73 P CA -0.241 62.249 63.100 -1.016 0.000 0.864 73 P CB 1.671 32.521 31.700 -1.416 0.000 1.237 74 D N -0.644 119.566 120.400 -0.316 0.000 2.123 74 D HA -0.052 4.608 4.640 0.032 0.000 0.196 74 D C 0.122 175.948 176.300 -0.790 0.000 0.992 74 D CA 1.915 55.630 54.000 -0.475 0.000 0.833 74 D CB -0.256 40.320 40.800 -0.374 0.000 0.954 74 D HN 0.347 nan 8.370 nan 0.000 0.455 75 F N -0.686 119.224 119.950 -0.066 0.000 2.561 75 F HA 0.325 4.874 4.527 0.037 0.000 0.313 75 F C -0.015 175.773 175.800 -0.019 0.000 1.126 75 F CA -0.811 57.177 58.000 -0.020 0.000 0.918 75 F CB 2.194 41.191 39.000 -0.005 0.000 1.199 75 F HN -0.511 nan 8.300 nan 0.000 0.444 76 T N 4.706 119.398 114.554 0.230 0.000 2.770 76 T HA 0.652 5.021 4.350 0.032 0.000 0.283 76 T C -0.796 174.052 174.700 0.247 0.000 0.988 76 T CA -0.423 61.833 62.100 0.260 0.000 0.957 76 T CB 0.707 69.798 68.868 0.372 0.000 0.930 76 T HN 0.172 nan 8.240 nan 0.000 0.443 77 L N 4.909 126.217 121.223 0.142 0.000 2.329 77 L HA 0.748 5.108 4.340 0.032 0.000 0.279 77 L C -0.670 176.368 176.870 0.280 0.000 1.014 77 L CA -0.738 54.171 54.840 0.114 0.000 0.814 77 L CB 0.975 42.946 42.059 -0.146 0.000 1.257 77 L HN 0.750 nan 8.230 nan 0.000 0.424 78 Y N -0.278 120.169 120.300 0.244 0.000 2.662 78 Y HA 0.575 5.144 4.550 0.031 0.000 0.334 78 Y C -1.439 174.444 175.900 -0.028 0.000 1.185 78 Y CA -1.541 56.648 58.100 0.149 0.000 1.074 78 Y CB 1.068 39.449 38.460 -0.132 0.000 1.330 78 Y HN 0.396 nan 8.280 nan 0.000 0.458 79 K N 3.172 123.448 120.400 -0.207 0.000 2.172 79 K HA 0.349 4.688 4.320 0.032 0.000 0.276 79 K C -2.287 174.266 176.600 -0.080 0.000 1.013 79 K CA -1.872 54.210 56.287 -0.342 0.000 0.913 79 K CB 1.540 33.788 32.500 -0.420 0.000 1.055 79 K HN 0.401 nan 8.250 nan 0.000 0.461 80 P HA -0.225 nan 4.420 nan 0.000 0.218 80 P C 0.877 178.191 177.300 0.023 0.000 1.146 80 P CA 1.275 64.396 63.100 0.035 0.000 0.813 80 P CB 0.233 31.917 31.700 -0.027 0.000 0.778 81 S N -1.981 113.699 115.700 -0.034 0.000 2.496 81 S HA 0.006 4.496 4.470 0.032 0.000 0.224 81 S C 0.870 175.445 174.600 -0.040 0.000 0.996 81 S CA 0.554 58.730 58.200 -0.039 0.000 0.927 81 S CB -0.448 62.718 63.200 -0.056 0.000 0.774 81 S HN 0.087 nan 8.310 nan 0.000 0.524 82 E N 2.055 122.232 120.200 -0.039 0.000 3.406 82 E HA 0.215 4.585 4.350 0.032 0.000 0.210 82 E C -2.098 174.466 176.600 -0.059 0.000 1.167 82 E CA -1.710 54.660 56.400 -0.049 0.000 1.132 82 E CB 1.286 30.950 29.700 -0.059 0.000 1.309 82 E HN 0.385 nan 8.360 nan 0.000 0.424 83 P HA -0.126 nan 4.420 nan 0.000 0.220 83 P C 0.502 177.625 177.300 -0.296 0.000 1.148 83 P CA 0.915 63.875 63.100 -0.232 0.000 0.803 83 P CB 0.421 32.000 31.700 -0.202 0.000 0.782 84 N N 0.020 118.605 118.700 -0.192 0.000 2.295 84 N HA 0.071 4.830 4.740 0.032 0.000 0.221 84 N C 0.293 175.702 175.510 -0.169 0.000 1.129 84 N CA 0.155 53.092 53.050 -0.189 0.000 0.836 84 N CB 0.379 38.796 38.487 -0.117 0.000 1.040 84 N HN 0.302 nan 8.380 nan 0.000 0.494 85 K N 1.078 121.380 120.400 -0.163 0.000 3.237 85 K HA 0.228 4.567 4.320 0.032 0.000 0.197 85 K C -0.386 176.141 176.600 -0.122 0.000 1.133 85 K CA -0.192 56.028 56.287 -0.112 0.000 0.944 85 K CB 0.881 33.355 32.500 -0.043 0.000 0.952 85 K HN -0.041 nan 8.250 nan 0.000 0.515 86 K N 1.176 121.408 120.400 -0.281 0.000 2.185 86 K HA 0.364 4.704 4.320 0.032 0.000 0.271 86 K C -0.031 176.419 176.600 -0.251 0.000 1.013 86 K CA -0.199 55.884 56.287 -0.341 0.000 0.943 86 K CB 1.225 33.209 32.500 -0.860 0.000 0.998 86 K HN 0.113 nan 8.250 nan 0.000 0.468 87 I N 1.622 122.073 120.570 -0.198 0.000 2.404 87 I HA 0.287 4.476 4.170 0.032 0.000 0.293 87 I C -0.359 175.647 176.117 -0.184 0.000 0.992 87 I CA -0.755 60.320 61.300 -0.375 0.000 1.149 87 I CB 1.945 39.515 38.000 -0.716 0.000 1.315 87 I HN 0.587 nan 8.210 nan 0.000 0.446 88 A N 7.809 130.467 122.820 -0.270 0.000 2.304 88 A HA 0.847 5.186 4.320 0.032 0.000 0.323 88 A C -0.625 176.850 177.584 -0.181 0.000 1.195 88 A CA -0.434 51.457 52.037 -0.243 0.000 0.826 88 A CB 0.584 19.282 19.000 -0.503 0.000 1.184 88 A HN 0.670 nan 8.150 nan 0.000 0.496 89 I N 1.845 122.382 120.570 -0.055 0.000 2.498 89 I HA 0.363 4.553 4.170 0.032 0.000 0.290 89 I C -1.231 174.973 176.117 0.145 0.000 1.032 89 I CA -0.550 60.823 61.300 0.122 0.000 1.073 89 I CB 2.304 40.425 38.000 0.200 0.000 1.251 89 I HN 0.545 nan 8.210 nan 0.000 0.426 90 D N 5.957 126.466 120.400 0.181 0.000 2.646 90 D HA 0.565 5.224 4.640 0.032 0.000 0.245 90 D C -0.798 175.618 176.300 0.195 0.000 1.099 90 D CA -0.241 53.868 54.000 0.183 0.000 0.849 90 D CB 2.264 43.222 40.800 0.263 0.000 1.448 90 D HN 0.267 nan 8.370 nan 0.000 0.489 91 I N 3.268 123.970 120.570 0.219 0.000 2.336 91 I HA 0.317 4.507 4.170 0.032 0.000 0.292 91 I C 0.128 176.369 176.117 0.206 0.000 0.991 91 I CA -0.638 60.798 61.300 0.227 0.000 1.227 91 I CB 0.847 39.044 38.000 0.329 0.000 1.366 91 I HN -0.076 nan 8.210 nan 0.000 0.466 92 K N 4.702 125.199 120.400 0.161 0.000 2.378 92 K HA 0.640 4.979 4.320 0.032 0.000 0.252 92 K C -0.813 176.006 176.600 0.366 0.000 0.931 92 K CA -0.670 55.755 56.287 0.230 0.000 0.794 92 K CB 2.521 35.108 32.500 0.144 0.000 1.181 92 K HN 0.475 nan 8.250 nan 0.000 0.425 93 T N 0.361 115.182 114.554 0.445 0.000 2.893 93 T HA 0.575 4.944 4.350 0.032 0.000 0.291 93 T C -0.460 174.451 174.700 0.352 0.000 1.028 93 T CA -0.510 61.876 62.100 0.478 0.000 0.995 93 T CB 2.178 71.337 68.868 0.485 0.000 1.051 93 T HN 0.571 nan 8.240 nan 0.000 0.470 94 T N 0.849 115.529 114.554 0.210 0.000 2.711 94 T HA 0.668 5.038 4.350 0.032 0.000 0.302 94 T C -2.032 172.549 174.700 -0.199 0.000 1.373 94 T CA -0.693 61.358 62.100 -0.082 0.000 1.000 94 T CB 1.033 69.547 68.868 -0.590 0.000 1.483 94 T HN 0.627 nan 8.240 nan 0.000 0.499 95 Y N -0.581 119.462 120.300 -0.427 0.000 2.665 95 Y HA 0.876 5.441 4.550 0.026 0.000 0.336 95 Y C -0.562 175.124 175.900 -0.357 0.000 1.085 95 Y CA -0.866 56.816 58.100 -0.697 0.000 1.096 95 Y CB 1.329 39.303 38.460 -0.811 0.000 1.301 95 Y HN 0.725 nan 8.280 nan 0.000 0.493 96 T N -1.077 113.343 114.554 -0.223 0.000 2.916 96 T HA 0.366 4.735 4.350 0.032 0.000 0.305 96 T C -0.471 174.307 174.700 0.130 0.000 1.119 96 T CA -0.993 61.033 62.100 -0.123 0.000 1.008 96 T CB 1.743 70.559 68.868 -0.087 0.000 1.129 96 T HN 0.750 nan 8.240 nan 0.000 0.480 97 N N 0.594 119.379 118.700 0.143 0.000 2.368 97 N HA 0.098 4.857 4.740 0.032 0.000 0.176 97 N C 0.052 175.613 175.510 0.085 0.000 1.021 97 N CA 0.644 53.781 53.050 0.145 0.000 0.888 97 N CB 0.351 38.922 38.487 0.141 0.000 0.995 97 N HN 0.572 nan 8.380 nan 0.000 0.437 98 K N 0.418 120.854 120.400 0.061 0.000 2.375 98 K HA 0.257 4.597 4.320 0.032 0.000 0.249 98 K C 0.418 177.039 176.600 0.036 0.000 0.942 98 K CA -0.658 55.657 56.287 0.047 0.000 0.806 98 K CB 2.233 34.760 32.500 0.043 0.000 1.227 98 K HN -0.217 nan 8.250 nan 0.000 0.430 99 E N 0.945 121.162 120.200 0.030 0.000 2.097 99 E HA -0.190 4.180 4.350 0.032 0.000 0.196 99 E C 0.352 176.972 176.600 0.033 0.000 1.000 99 E CA 1.500 57.911 56.400 0.019 0.000 0.804 99 E CB -0.024 29.680 29.700 0.008 0.000 0.740 99 E HN 0.446 nan 8.360 nan 0.000 0.454 100 N N 1.557 120.282 118.700 0.042 0.000 2.327 100 N HA 0.069 4.828 4.740 0.032 0.000 0.231 100 N C -0.129 175.488 175.510 0.179 0.000 1.130 100 N CA 0.126 53.216 53.050 0.066 0.000 0.845 100 N CB 0.440 38.918 38.487 -0.015 0.000 1.073 100 N HN 0.301 nan 8.380 nan 0.000 0.496 101 E N 0.591 120.873 120.200 0.137 0.000 2.312 101 E HA 0.244 4.613 4.350 0.032 0.000 0.259 101 E C -0.007 176.612 176.600 0.032 0.000 1.122 101 E CA -0.411 56.046 56.400 0.094 0.000 0.922 101 E CB 1.493 31.205 29.700 0.020 0.000 1.109 101 E HN -0.030 nan 8.360 nan 0.000 0.442 102 K N 1.423 121.715 120.400 -0.180 0.000 2.185 102 K HA 0.376 4.716 4.320 0.032 0.000 0.271 102 K C 0.074 176.572 176.600 -0.171 0.000 1.013 102 K CA -0.181 55.865 56.287 -0.400 0.000 0.943 102 K CB 0.640 32.630 32.500 -0.851 0.000 0.998 102 K HN 0.410 nan 8.250 nan 0.000 0.468 103 I N -1.505 119.022 120.570 -0.071 0.000 3.206 103 I HA 0.606 4.795 4.170 0.032 0.000 0.313 103 I C -1.175 175.011 176.117 0.116 0.000 1.103 103 I CA -1.154 60.101 61.300 -0.075 0.000 0.985 103 I CB 2.218 40.075 38.000 -0.239 0.000 1.240 103 I HN 0.584 nan 8.210 nan 0.000 0.464 104 K N 1.092 121.421 120.400 -0.119 0.000 2.568 104 K HA 0.610 4.950 4.320 0.032 0.000 0.273 104 K C -2.208 174.227 176.600 -0.274 0.000 0.951 104 K CA -0.720 55.607 56.287 0.068 0.000 0.854 104 K CB 1.954 34.549 32.500 0.157 0.000 1.424 104 K HN 0.560 nan 8.250 nan 0.000 0.427 105 F N 0.341 120.378 119.950 0.145 0.000 2.611 105 F HA 0.461 5.002 4.527 0.023 0.000 0.324 105 F C 0.001 175.863 175.800 0.103 0.000 1.061 105 F CA -0.713 57.351 58.000 0.107 0.000 0.954 105 F CB 2.475 41.548 39.000 0.122 0.000 1.301 105 F HN 0.618 nan 8.300 nan 0.000 0.482 106 T N 0.036 114.762 114.554 0.287 0.000 2.799 106 T HA 0.547 4.917 4.350 0.032 0.000 0.286 106 T C -0.128 174.680 174.700 0.180 0.000 0.973 106 T CA -0.627 61.573 62.100 0.167 0.000 1.035 106 T CB 0.812 69.752 68.868 0.120 0.000 0.932 106 T HN 0.559 nan 8.240 nan 0.000 0.469 107 L N 2.426 123.707 121.223 0.097 0.000 3.017 107 L HA 0.514 4.874 4.340 0.032 0.000 0.255 107 L C 1.197 178.086 176.870 0.031 0.000 1.247 107 L CA -0.420 54.474 54.840 0.089 0.000 1.038 107 L CB -0.594 41.514 42.059 0.081 0.000 1.380 107 L HN 1.228 nan 8.230 nan 0.000 0.548 108 G N -0.500 108.305 108.800 0.008 0.000 2.662 108 G HA2 -0.037 3.942 3.960 0.032 0.000 0.686 108 G HA3 -0.037 3.942 3.960 0.032 0.000 0.686 108 G C -0.021 174.762 174.900 -0.196 0.000 1.271 108 G CA -0.717 44.351 45.100 -0.053 0.000 0.816 108 G HN 0.322 nan 8.290 nan 0.000 0.608 109 G N -0.902 107.729 108.800 -0.283 0.000 2.544 109 G HA2 0.567 4.546 3.960 0.032 0.000 0.242 109 G HA3 0.567 4.546 3.960 0.032 0.000 0.242 109 G C 0.580 175.204 174.900 -0.461 0.000 1.247 109 G CA 0.667 45.531 45.100 -0.394 0.000 0.840 109 G HN 1.862 nan 8.290 nan 0.000 0.578 110 Y N -1.724 118.370 120.300 -0.342 0.000 2.481 110 Y HA 0.296 4.867 4.550 0.035 0.000 0.247 110 Y C 1.703 177.463 175.900 -0.234 0.000 1.151 110 Y CA 0.213 58.132 58.100 -0.303 0.000 1.238 110 Y CB -0.123 38.265 38.460 -0.120 0.000 1.179 110 Y HN 0.448 nan 8.280 nan 0.000 0.524 111 T N -3.237 111.112 114.554 -0.341 0.000 3.040 111 T HA 0.258 4.627 4.350 0.032 0.000 0.266 111 T C 1.025 175.566 174.700 -0.265 0.000 1.005 111 T CA 0.352 62.314 62.100 -0.229 0.000 0.906 111 T CB -0.313 68.412 68.868 -0.237 0.000 1.082 111 T HN 0.341 nan 8.240 nan 0.000 0.531 112 S N 2.253 117.708 115.700 -0.408 0.000 3.145 112 S HA 0.262 4.751 4.470 0.032 0.000 0.174 112 S C 1.482 175.856 174.600 -0.377 0.000 0.981 112 S CA 0.104 58.084 58.200 -0.367 0.000 1.620 112 S CB -1.128 61.848 63.200 -0.373 0.000 0.569 112 S HN 0.352 nan 8.310 nan 0.000 0.523 113 F N 2.517 122.335 119.950 -0.219 0.000 2.250 113 F HA 0.091 4.633 4.527 0.025 0.000 0.301 113 F C 2.143 177.635 175.800 -0.515 0.000 1.077 113 F CA 0.639 58.488 58.000 -0.252 0.000 1.348 113 F CB -1.158 37.761 39.000 -0.135 0.000 1.040 113 F HN 0.402 nan 8.300 nan 0.000 0.509 114 I N -1.036 119.082 120.570 -0.753 0.000 2.928 114 I HA 0.041 4.231 4.170 0.032 0.000 0.266 114 I C 1.999 177.883 176.117 -0.387 0.000 1.234 114 I CA 0.984 61.840 61.300 -0.739 0.000 1.483 114 I CB -0.322 37.303 38.000 -0.625 0.000 1.097 114 I HN 0.090 nan 8.210 nan 0.000 0.455 115 R N 0.601 120.939 120.500 -0.270 0.000 2.279 115 R HA 0.221 4.581 4.340 0.032 0.000 0.195 115 R C 0.088 176.341 176.300 -0.078 0.000 0.905 115 R CA 0.001 56.021 56.100 -0.133 0.000 1.044 115 R CB 0.184 30.426 30.300 -0.097 0.000 1.056 115 R HN 0.273 nan 8.270 nan 0.000 0.535 116 N N 0.751 119.403 118.700 -0.080 0.000 2.577 116 N HA 0.026 4.785 4.740 0.032 0.000 0.275 116 N C -0.192 175.343 175.510 0.043 0.000 1.091 116 N CA -0.178 52.865 53.050 -0.012 0.000 0.843 116 N CB 1.088 39.566 38.487 -0.015 0.000 1.295 116 N HN -0.168 nan 8.380 nan 0.000 0.530 117 N N 1.748 120.502 118.700 0.090 0.000 2.165 117 N HA -0.226 4.533 4.740 0.032 0.000 0.198 117 N C 0.944 176.583 175.510 0.216 0.000 0.999 117 N CA 2.768 55.931 53.050 0.190 0.000 0.893 117 N CB 0.203 38.797 38.487 0.180 0.000 1.025 117 N HN 0.702 nan 8.380 nan 0.000 0.456 118 T N -4.277 110.363 114.554 0.142 0.000 3.044 118 T HA 0.178 4.548 4.350 0.032 0.000 0.260 118 T C 0.411 175.157 174.700 0.077 0.000 1.019 118 T CA -0.486 61.689 62.100 0.124 0.000 0.921 118 T CB 0.149 69.074 68.868 0.095 0.000 1.053 118 T HN 0.036 nan 8.240 nan 0.000 0.533 119 K N 2.220 122.664 120.400 0.072 0.000 2.349 119 K HA 0.157 4.497 4.320 0.032 0.000 0.289 119 K C -0.421 176.186 176.600 0.013 0.000 1.064 119 K CA 0.005 56.304 56.287 0.021 0.000 0.947 119 K CB -0.153 32.346 32.500 -0.001 0.000 1.007 119 K HN 0.259 nan 8.250 nan 0.000 0.478 120 N N 2.060 120.654 118.700 -0.178 0.000 2.735 120 N HA -0.244 4.516 4.740 0.032 0.000 0.248 120 N C -1.004 174.343 175.510 -0.271 0.000 1.083 120 N CA 0.875 53.696 53.050 -0.382 0.000 0.703 120 N CB -1.024 37.432 38.487 -0.052 0.000 1.005 120 N HN 0.566 nan 8.380 nan 0.000 0.550 121 I N -1.419 118.982 120.570 -0.282 0.000 2.686 121 I HA 0.301 4.490 4.170 0.032 0.000 0.295 121 I C 1.134 177.273 176.117 0.038 0.000 1.114 121 I CA -0.976 60.293 61.300 -0.051 0.000 1.038 121 I CB 1.526 39.544 38.000 0.031 0.000 1.238 121 I HN -0.173 nan 8.210 nan 0.000 0.420 122 V N 6.132 126.119 119.914 0.120 0.000 2.287 122 V HA -0.184 3.956 4.120 0.032 0.000 0.248 122 V C 0.072 176.077 176.094 -0.150 0.000 1.053 122 V CA 1.654 63.989 62.300 0.058 0.000 1.027 122 V CB -0.812 31.041 31.823 0.050 0.000 0.646 122 V HN 0.605 nan 8.190 nan 0.000 0.447 123 Y N -1.840 118.597 120.300 0.228 0.000 2.570 123 Y HA 0.517 5.087 4.550 0.033 0.000 0.345 123 Y C -2.417 173.632 175.900 0.248 0.000 1.014 123 Y CA -3.101 55.084 58.100 0.142 0.000 1.063 123 Y CB 1.073 39.490 38.460 -0.072 0.000 1.272 123 Y HN -0.066 nan 8.280 nan 0.000 0.477 124 P HA -0.084 nan 4.420 nan 0.000 0.264 124 P C 0.556 178.109 177.300 0.421 0.000 1.183 124 P CA 0.480 63.760 63.100 0.300 0.000 0.763 124 P CB 0.335 32.154 31.700 0.198 0.000 0.807 125 F N 4.276 124.405 119.950 0.299 0.000 2.154 125 F HA -0.282 4.264 4.527 0.030 0.000 0.301 125 F C 1.606 177.621 175.800 0.358 0.000 1.087 125 F CA 2.330 60.545 58.000 0.359 0.000 1.274 125 F CB -0.383 38.790 39.000 0.289 0.000 1.009 125 F HN 0.341 nan 8.300 nan 0.000 0.485 126 D N -0.680 119.881 120.400 0.268 0.000 2.350 126 D HA -0.194 4.465 4.640 0.032 0.000 0.216 126 D C 1.612 177.912 176.300 0.000 0.000 0.968 126 D CA 1.006 55.071 54.000 0.108 0.000 0.894 126 D CB -1.052 39.831 40.800 0.139 0.000 0.909 126 D HN 0.480 nan 8.370 nan 0.000 0.520 127 Q N -1.124 118.661 119.800 -0.026 0.000 2.451 127 Q HA 0.022 4.381 4.340 0.032 0.000 0.206 127 Q C -0.309 175.472 176.000 -0.365 0.000 0.947 127 Q CA 0.257 55.931 55.803 -0.215 0.000 0.937 127 Q CB 0.079 28.624 28.738 -0.321 0.000 1.025 127 Q HN 0.412 nan 8.270 nan 0.000 0.511 128 Y N 0.311 120.467 120.300 -0.240 0.000 2.320 128 Y HA 0.138 4.709 4.550 0.035 0.000 0.334 128 Y C 1.157 176.857 175.900 -0.333 0.000 1.055 128 Y CA -0.638 57.252 58.100 -0.350 0.000 1.143 128 Y CB 0.697 38.853 38.460 -0.506 0.000 1.193 128 Y HN 0.023 nan 8.280 nan 0.000 0.477 129 I N -0.438 120.034 120.570 -0.163 0.000 3.941 129 I HA 0.640 4.829 4.170 0.032 0.000 0.321 129 I C 0.448 176.506 176.117 -0.098 0.000 1.284 129 I CA -0.004 61.234 61.300 -0.102 0.000 1.226 129 I CB 0.445 38.404 38.000 -0.068 0.000 1.045 129 I HN 0.417 nan 8.210 nan 0.000 0.420 130 A N 0.752 123.413 122.820 -0.266 0.000 2.549 130 A HA 0.690 5.030 4.320 0.032 0.000 0.297 130 A C -1.403 175.853 177.584 -0.547 0.000 1.061 130 A CA -0.392 51.482 52.037 -0.273 0.000 0.690 130 A CB 0.948 19.725 19.000 -0.371 0.000 1.287 130 A HN 0.343 nan 8.150 nan 0.000 0.402 131 H N 1.474 120.538 119.070 -0.009 0.000 2.991 131 H HA 0.284 4.858 4.556 0.031 0.000 0.304 131 H C -1.483 173.992 175.328 0.246 0.000 1.040 131 H CA -0.247 55.850 56.048 0.083 0.000 1.410 131 H CB 0.748 30.652 29.762 0.237 0.000 1.529 131 H HN 0.670 nan 8.280 nan 0.000 0.509 132 W N 3.075 124.456 121.300 0.134 0.000 2.512 132 W HA 0.385 5.062 4.660 0.029 0.000 0.335 132 W C -0.004 176.558 176.519 0.073 0.000 1.088 132 W CA -0.865 56.521 57.345 0.069 0.000 1.236 132 W CB 1.033 30.492 29.460 -0.001 0.000 1.307 132 W HN 0.330 nan 8.180 nan 0.000 0.567 133 I N 4.185 124.913 120.570 0.263 0.000 2.406 133 I HA 0.323 4.512 4.170 0.032 0.000 0.290 133 I C -0.269 175.813 176.117 -0.058 0.000 0.999 133 I CA -1.274 60.091 61.300 0.107 0.000 1.124 133 I CB 1.178 39.219 38.000 0.068 0.000 1.289 133 I HN 0.209 nan 8.210 nan 0.000 0.441 134 I N 5.524 126.015 120.570 -0.131 0.000 2.328 134 I HA 0.360 4.549 4.170 0.032 0.000 0.287 134 I C 0.651 176.433 176.117 -0.557 0.000 1.012 134 I CA -0.267 60.830 61.300 -0.339 0.000 1.195 134 I CB 1.596 39.502 38.000 -0.157 0.000 1.350 134 I HN 0.615 nan 8.210 nan 0.000 0.464 135 G N 5.790 113.843 108.800 -1.246 0.000 2.343 135 G HA2 0.523 4.503 3.960 0.032 0.000 0.319 135 G HA3 0.523 4.503 3.960 0.032 0.000 0.319 135 G C -1.397 172.978 174.900 -0.875 0.000 1.126 135 G CA -0.221 44.117 45.100 -1.271 0.000 0.889 135 G HN 0.384 nan 8.290 nan 0.000 0.457 136 Y N 1.147 121.288 120.300 -0.264 0.000 2.352 136 Y HA 0.492 5.064 4.550 0.036 0.000 0.339 136 Y C 0.058 175.944 175.900 -0.023 0.000 0.992 136 Y CA -0.607 57.332 58.100 -0.269 0.000 1.100 136 Y CB 2.664 40.775 38.460 -0.582 0.000 1.192 136 Y HN 0.337 nan 8.280 nan 0.000 0.458 137 V N 4.869 124.836 119.914 0.089 0.000 2.444 137 V HA 0.394 4.533 4.120 0.032 0.000 0.294 137 V C -1.032 175.095 176.094 0.055 0.000 1.022 137 V CA -1.119 61.220 62.300 0.065 0.000 0.850 137 V CB 0.751 32.597 31.823 0.038 0.000 0.992 137 V HN 0.646 nan 8.190 nan 0.000 0.426 138 Y N 1.287 121.623 120.300 0.060 0.000 2.562 138 Y HA 0.856 5.421 4.550 0.025 0.000 0.343 138 Y C -0.073 175.919 175.900 0.153 0.000 1.025 138 Y CA -1.125 57.030 58.100 0.091 0.000 1.082 138 Y CB 1.605 40.166 38.460 0.168 0.000 1.264 138 Y HN 0.421 nan 8.280 nan 0.000 0.478 139 T N 3.876 118.572 114.554 0.237 0.000 2.749 139 T HA 0.403 4.772 4.350 0.032 0.000 0.287 139 T C -0.093 174.795 174.700 0.313 0.000 0.970 139 T CA -0.800 61.400 62.100 0.168 0.000 0.980 139 T CB 0.281 69.229 68.868 0.133 0.000 0.924 139 T HN 0.543 nan 8.240 nan 0.000 0.456 140 R N 1.590 122.237 120.500 0.246 0.000 2.643 140 R HA 0.330 4.690 4.340 0.032 0.000 0.270 140 R C 0.551 176.949 176.300 0.163 0.000 1.061 140 R CA -0.500 55.755 56.100 0.259 0.000 1.107 140 R CB 0.398 30.773 30.300 0.124 0.000 0.999 140 R HN 0.544 nan 8.270 nan 0.000 0.460 141 V N -0.075 119.916 119.914 0.128 0.000 2.834 141 V HA 0.270 4.409 4.120 0.032 0.000 0.301 141 V C 1.250 177.373 176.094 0.048 0.000 1.066 141 V CA 0.050 62.391 62.300 0.069 0.000 1.052 141 V CB 1.236 33.076 31.823 0.029 0.000 1.021 141 V HN 0.929 nan 8.190 nan 0.000 0.480 142 A N 2.040 124.881 122.820 0.035 0.000 1.933 142 A HA -0.021 4.319 4.320 0.032 0.000 0.218 142 A C 1.649 179.243 177.584 0.017 0.000 1.175 142 A CA 1.770 53.823 52.037 0.026 0.000 0.628 142 A CB -0.727 18.287 19.000 0.023 0.000 0.814 142 A HN 1.153 nan 8.150 nan 0.000 0.444 143 T N -0.149 114.412 114.554 0.012 0.000 2.784 143 T HA 0.200 4.569 4.350 0.032 0.000 0.291 143 T C 0.883 175.586 174.700 0.005 0.000 0.942 143 T CA -0.213 61.891 62.100 0.007 0.000 1.161 143 T CB 0.038 68.908 68.868 0.002 0.000 0.885 143 T HN 0.431 nan 8.240 nan 0.000 0.534 144 R N 3.049 123.551 120.500 0.004 0.000 2.313 144 R HA 0.117 4.476 4.340 0.032 0.000 0.199 144 R C 0.287 176.587 176.300 0.000 0.000 0.958 144 R CA 0.532 56.633 56.100 0.000 0.000 1.047 144 R CB 0.232 30.532 30.300 -0.001 0.000 0.955 144 R HN 0.496 nan 8.270 nan 0.000 0.481 145 K N 0.896 121.297 120.400 0.001 0.000 2.389 145 K HA 0.254 4.593 4.320 0.032 0.000 0.261 145 K C -0.561 176.041 176.600 0.004 0.000 1.014 145 K CA -0.246 56.043 56.287 0.003 0.000 0.920 145 K CB 2.034 34.536 32.500 0.004 0.000 1.149 145 K HN -0.107 nan 8.250 nan 0.000 0.444 146 S N 0.635 116.338 115.700 0.005 0.000 2.655 146 S HA 0.159 4.648 4.470 0.032 0.000 0.265 146 S C 0.179 174.793 174.600 0.024 0.000 1.240 146 S CA -0.755 57.449 58.200 0.008 0.000 0.986 146 S CB 1.335 64.537 63.200 0.004 0.000 0.985 146 S HN 0.529 nan 8.310 nan 0.000 0.562 147 S N -0.267 115.460 115.700 0.045 0.000 2.565 147 S HA 0.324 4.813 4.470 0.032 0.000 0.276 147 S C 0.075 174.716 174.600 0.068 0.000 1.326 147 S CA -0.528 57.719 58.200 0.079 0.000 1.045 147 S CB -0.239 63.068 63.200 0.177 0.000 0.918 147 S HN 0.540 nan 8.310 nan 0.000 0.505 148 L N 4.227 125.471 121.223 0.034 0.000 3.066 148 L HA 0.350 4.709 4.340 0.032 0.000 0.265 148 L C 0.333 177.190 176.870 -0.021 0.000 1.232 148 L CA -0.282 54.569 54.840 0.019 0.000 1.031 148 L CB -0.119 41.946 42.059 0.009 0.000 1.379 148 L HN 0.626 nan 8.230 nan 0.000 0.563 149 K N -1.335 119.022 120.400 -0.072 0.000 2.352 149 K HA 0.747 5.086 4.320 0.032 0.000 0.240 149 K C -0.241 176.183 176.600 -0.294 0.000 1.017 149 K CA -0.728 55.438 56.287 -0.201 0.000 0.851 149 K CB 1.448 33.770 32.500 -0.298 0.000 1.261 149 K HN -0.096 nan 8.250 nan 0.000 0.451 150 T N -1.798 112.527 114.554 -0.382 0.000 2.912 150 T HA 0.488 4.858 4.350 0.032 0.000 0.280 150 T C -0.683 173.695 174.700 -0.537 0.000 0.989 150 T CA -0.470 61.397 62.100 -0.389 0.000 0.995 150 T CB 0.339 68.934 68.868 -0.455 0.000 1.077 150 T HN 0.512 nan 8.240 nan 0.000 0.531 151 Y N -0.063 120.129 120.300 -0.180 0.000 2.669 151 Y HA 0.564 5.133 4.550 0.031 0.000 0.335 151 Y C 0.135 175.971 175.900 -0.107 0.000 1.116 151 Y CA -1.215 56.818 58.100 -0.112 0.000 1.081 151 Y CB 1.810 40.223 38.460 -0.078 0.000 1.297 151 Y HN 1.029 nan 8.280 nan 0.000 0.484 152 N N -1.329 117.438 118.700 0.111 0.000 2.453 152 N HA 0.421 5.180 4.740 0.032 0.000 0.290 152 N C -0.061 175.481 175.510 0.053 0.000 1.250 152 N CA -0.811 52.266 53.050 0.045 0.000 0.815 152 N CB 1.101 39.596 38.487 0.014 0.000 1.381 152 N HN 0.562 nan 8.380 nan 0.000 0.510 153 I N -0.251 120.338 120.570 0.032 0.000 2.300 153 I HA -0.331 3.858 4.170 0.032 0.000 0.252 153 I C 1.272 177.404 176.117 0.024 0.000 1.119 153 I CA 1.157 62.473 61.300 0.026 0.000 1.384 153 I CB -0.493 37.520 38.000 0.021 0.000 1.062 153 I HN 0.563 nan 8.210 nan 0.000 0.426 154 N N 0.938 119.654 118.700 0.027 0.000 2.381 154 N HA -0.139 4.620 4.740 0.032 0.000 0.182 154 N C 1.018 176.546 175.510 0.029 0.000 1.025 154 N CA 1.012 54.077 53.050 0.025 0.000 0.888 154 N CB -0.134 38.367 38.487 0.022 0.000 0.965 154 N HN 0.585 nan 8.380 nan 0.000 0.438 155 E N 0.450 120.678 120.200 0.047 0.000 2.465 155 E HA 0.168 4.538 4.350 0.032 0.000 0.195 155 E C 1.476 178.065 176.600 -0.018 0.000 1.028 155 E CA -0.270 56.164 56.400 0.058 0.000 0.899 155 E CB 0.203 30.010 29.700 0.179 0.000 1.032 155 E HN 0.235 nan 8.360 nan 0.000 0.468 156 L N 0.797 122.002 121.223 -0.030 0.000 2.081 156 L HA -0.267 4.093 4.340 0.032 0.000 0.212 156 L C 1.574 178.389 176.870 -0.092 0.000 1.080 156 L CA 1.559 56.356 54.840 -0.071 0.000 0.754 156 L CB -0.367 41.677 42.059 -0.025 0.000 0.893 156 L HN 0.270 nan 8.230 nan 0.000 0.433 157 N N -0.801 117.866 118.700 -0.054 0.000 2.515 157 N HA -0.113 4.646 4.740 0.032 0.000 0.185 157 N C 1.078 176.547 175.510 -0.068 0.000 1.109 157 N CA 0.326 53.346 53.050 -0.050 0.000 0.903 157 N CB 0.198 38.672 38.487 -0.021 0.000 0.969 157 N HN 0.408 nan 8.380 nan 0.000 0.450 158 E N 0.229 120.376 120.200 -0.088 0.000 2.481 158 E HA 0.151 4.520 4.350 0.032 0.000 0.198 158 E C -0.198 176.285 176.600 -0.194 0.000 1.027 158 E CA -0.095 56.261 56.400 -0.074 0.000 0.900 158 E CB 0.670 30.384 29.700 0.024 0.000 0.993 158 E HN 0.324 nan 8.360 nan 0.000 0.482 159 I N 4.558 124.899 120.570 -0.381 0.000 2.436 159 I HA 0.096 4.285 4.170 0.032 0.000 0.289 159 I C -1.917 174.021 176.117 -0.298 0.000 1.083 159 I CA -1.895 59.055 61.300 -0.583 0.000 1.372 159 I CB 0.229 37.822 38.000 -0.678 0.000 1.408 159 I HN -0.170 nan 8.210 nan 0.000 0.516 160 P HA 0.143 nan 4.420 nan 0.000 0.271 160 P C -1.014 176.170 177.300 -0.195 0.000 1.216 160 P CA -0.304 62.706 63.100 -0.149 0.000 0.771 160 P CB 0.736 32.391 31.700 -0.076 0.000 0.864 161 K N 4.057 124.305 120.400 -0.253 0.000 2.143 161 K HA 0.262 4.601 4.320 0.032 0.000 0.272 161 K C -1.344 175.034 176.600 -0.371 0.000 1.001 161 K CA -1.609 54.427 56.287 -0.419 0.000 0.915 161 K CB 0.985 33.086 32.500 -0.666 0.000 1.047 161 K HN 0.361 nan 8.250 nan 0.000 0.458 162 P HA -0.067 nan 4.420 nan 0.000 0.245 162 P C -1.078 176.215 177.300 -0.013 0.000 1.212 162 P CA 0.604 63.625 63.100 -0.133 0.000 0.774 162 P CB 0.034 31.689 31.700 -0.076 0.000 0.999 163 Y N -3.427 116.879 120.300 0.011 0.000 2.545 163 Y HA 0.588 5.156 4.550 0.031 0.000 0.348 163 Y C 1.104 177.061 175.900 0.094 0.000 1.002 163 Y CA -1.446 56.722 58.100 0.113 0.000 1.039 163 Y CB 1.037 39.580 38.460 0.138 0.000 1.271 163 Y HN -0.447 nan 8.280 nan 0.000 0.467 164 K N 1.052 121.623 120.400 0.284 0.000 2.242 164 K HA 0.479 4.819 4.320 0.032 0.000 0.200 164 K C 0.191 176.923 176.600 0.220 0.000 1.050 164 K CA 0.697 57.084 56.287 0.168 0.000 0.981 164 K CB 0.241 32.817 32.500 0.126 0.000 0.795 164 K HN 1.083 nan 8.250 nan 0.000 0.477 165 G N -0.410 108.577 108.800 0.311 0.000 2.601 165 G HA2 0.474 4.453 3.960 0.032 0.000 0.291 165 G HA3 0.474 4.453 3.960 0.032 0.000 0.291 165 G C -1.909 173.103 174.900 0.187 0.000 1.456 165 G CA -0.619 44.613 45.100 0.220 0.000 0.804 165 G HN -0.072 nan 8.290 nan 0.000 0.499 166 V N 0.345 120.298 119.914 0.066 0.000 2.808 166 V HA 0.636 4.776 4.120 0.032 0.000 0.308 166 V C -0.468 175.574 176.094 -0.087 0.000 1.099 166 V CA -0.944 61.335 62.300 -0.036 0.000 0.920 166 V CB 2.100 33.823 31.823 -0.166 0.000 1.014 166 V HN 0.758 nan 8.190 nan 0.000 0.425 167 K N 2.019 122.328 120.400 -0.151 0.000 2.371 167 K HA 0.858 5.197 4.320 0.032 0.000 0.251 167 K C -1.546 174.966 176.600 -0.147 0.000 0.934 167 K CA -0.709 55.428 56.287 -0.249 0.000 0.798 167 K CB 2.848 34.933 32.500 -0.692 0.000 1.204 167 K HN 0.439 nan 8.250 nan 0.000 0.427 168 V N 3.781 123.682 119.914 -0.021 0.000 3.040 168 V HA 0.796 4.935 4.120 0.032 0.000 0.312 168 V C -1.880 174.319 176.094 0.176 0.000 1.115 168 V CA -0.575 61.598 62.300 -0.212 0.000 0.998 168 V CB 1.613 33.115 31.823 -0.535 0.000 1.042 168 V HN 0.735 nan 8.190 nan 0.000 0.433 169 F N 3.564 123.458 119.950 -0.092 0.000 2.713 169 F HA 0.786 5.335 4.527 0.036 0.000 0.311 169 F C -1.833 173.827 175.800 -0.234 0.000 1.141 169 F CA -1.246 56.705 58.000 -0.082 0.000 0.939 169 F CB 1.618 40.582 39.000 -0.059 0.000 1.325 169 F HN 0.585 nan 8.300 nan 0.000 0.453 170 L N 2.388 123.638 121.223 0.046 0.000 2.385 170 L HA 0.797 5.156 4.340 0.032 0.000 0.273 170 L C -1.379 175.493 176.870 0.004 0.000 0.990 170 L CA -0.434 54.347 54.840 -0.099 0.000 0.821 170 L CB 1.847 43.718 42.059 -0.313 0.000 1.279 170 L HN 0.941 nan 8.230 nan 0.000 0.412 171 Q N 2.395 122.210 119.800 0.024 0.000 2.472 171 Q HA 0.318 4.677 4.340 0.032 0.000 0.281 171 Q C -1.896 174.096 176.000 -0.012 0.000 0.997 171 Q CA -0.573 55.201 55.803 -0.049 0.000 0.828 171 Q CB 2.115 30.845 28.738 -0.014 0.000 1.443 171 Q HN 0.628 nan 8.270 nan 0.000 0.390 172 D N 2.251 122.606 120.400 -0.075 0.000 2.389 172 D HA 0.024 4.683 4.640 0.032 0.000 0.247 172 D C 0.495 176.757 176.300 -0.063 0.000 1.128 172 D CA 0.039 54.071 54.000 0.054 0.000 0.884 172 D CB 1.211 41.988 40.800 -0.039 0.000 1.194 172 D HN 0.557 nan 8.370 nan 0.000 0.441 173 K N 3.325 123.772 120.400 0.078 0.000 2.020 173 K HA -0.157 4.182 4.320 0.032 0.000 0.212 173 K C 2.188 178.605 176.600 -0.305 0.000 1.050 173 K CA 1.324 57.597 56.287 -0.024 0.000 0.929 173 K CB -0.152 32.402 32.500 0.090 0.000 0.714 173 K HN 0.712 nan 8.250 nan 0.000 0.443 174 W N 0.733 121.703 121.300 -0.550 0.000 2.374 174 W HA -0.133 4.546 4.660 0.031 0.000 0.288 174 W C 1.252 177.589 176.519 -0.304 0.000 1.218 174 W CA 0.551 57.345 57.345 -0.919 0.000 1.245 174 W CB -0.809 28.273 29.460 -0.630 0.000 1.126 174 W HN -0.123 nan 8.180 nan 0.000 0.545 175 V N 3.226 122.544 119.914 -0.994 0.000 2.515 175 V HA -0.280 3.860 4.120 0.032 0.000 0.250 175 V C 2.339 178.186 176.094 -0.412 0.000 1.058 175 V CA 2.262 63.980 62.300 -0.970 0.000 1.064 175 V CB -0.698 30.527 31.823 -0.996 0.000 0.675 175 V HN 0.381 nan 8.190 nan 0.000 0.461 176 I N -1.746 118.664 120.570 -0.267 0.000 3.956 176 I HA 0.523 4.713 4.170 0.032 0.000 0.333 176 I C 0.952 177.081 176.117 0.020 0.000 1.302 176 I CA -0.262 60.951 61.300 -0.145 0.000 1.122 176 I CB -0.181 37.812 38.000 -0.011 0.000 1.013 176 I HN 0.062 nan 8.210 nan 0.000 0.405 177 A N 1.651 124.527 122.820 0.093 0.000 2.425 177 A HA 0.652 4.992 4.320 0.032 0.000 0.249 177 A C 0.626 178.444 177.584 0.390 0.000 1.084 177 A CA 0.344 52.571 52.037 0.316 0.000 0.781 177 A CB 0.062 19.353 19.000 0.486 0.000 1.019 177 A HN 0.496 nan 8.150 nan 0.000 0.490 178 G N -0.259 108.768 108.800 0.379 0.000 2.795 178 G HA2 0.486 4.465 3.960 0.032 0.000 0.267 178 G HA3 0.486 4.465 3.960 0.032 0.000 0.267 178 G C -0.076 175.005 174.900 0.303 0.000 1.362 178 G CA 0.299 45.524 45.100 0.208 0.000 1.048 178 G HN 0.704 nan 8.290 nan 0.000 0.547 179 D N -1.585 118.844 120.400 0.048 0.000 2.433 179 D HA 0.119 4.779 4.640 0.032 0.000 0.211 179 D C 0.483 176.902 176.300 0.198 0.000 1.114 179 D CA -0.049 53.874 54.000 -0.128 0.000 0.837 179 D CB 0.137 40.680 40.800 -0.428 0.000 0.984 179 D HN 0.176 nan 8.370 nan 0.000 0.505 180 L N 0.900 122.312 121.223 0.316 0.000 2.334 180 L HA 0.678 5.038 4.340 0.032 0.000 0.276 180 L C 0.406 177.520 176.870 0.408 0.000 1.014 180 L CA -1.519 53.521 54.840 0.334 0.000 0.815 180 L CB 1.889 44.076 42.059 0.212 0.000 1.268 180 L HN -0.097 nan 8.230 nan 0.000 0.428 181 A N 1.555 124.622 122.820 0.412 0.000 2.520 181 A HA 0.331 4.671 4.320 0.032 0.000 0.235 181 A C 1.178 178.880 177.584 0.196 0.000 1.065 181 A CA 0.515 52.744 52.037 0.321 0.000 0.764 181 A CB 0.283 19.551 19.000 0.447 0.000 1.002 181 A HN 0.988 nan 8.150 nan 0.000 0.502 182 G N 0.052 108.921 108.800 0.115 0.000 2.683 182 G HA2 0.359 4.338 3.960 0.032 0.000 0.213 182 G HA3 0.359 4.338 3.960 0.032 0.000 0.213 182 G C 0.518 175.470 174.900 0.086 0.000 1.142 182 G CA 1.023 46.175 45.100 0.086 0.000 0.793 182 G HN 1.624 nan 8.290 nan 0.000 0.534 183 S N -2.495 113.268 115.700 0.106 0.000 2.565 183 S HA 0.648 5.137 4.470 0.032 0.000 0.269 183 S C 0.570 175.239 174.600 0.116 0.000 1.153 183 S CA 0.100 58.351 58.200 0.086 0.000 0.835 183 S CB 1.404 64.633 63.200 0.048 0.000 1.122 183 S HN 0.297 nan 8.310 nan 0.000 0.462 184 G N 1.676 110.529 108.800 0.089 0.000 2.664 184 G HA2 0.049 4.029 3.960 0.032 0.000 0.216 184 G HA3 0.049 4.029 3.960 0.032 0.000 0.216 184 G C 1.070 176.004 174.900 0.056 0.000 1.243 184 G CA 0.569 45.728 45.100 0.097 0.000 0.859 184 G HN 0.824 nan 8.290 nan 0.000 0.574 185 N N 1.287 120.004 118.700 0.029 0.000 2.364 185 N HA -0.089 4.670 4.740 0.032 0.000 0.183 185 N C 1.599 177.093 175.510 -0.027 0.000 1.022 185 N CA 1.993 55.045 53.050 0.003 0.000 0.883 185 N CB -0.986 37.504 38.487 0.005 0.000 0.965 185 N HN 0.378 nan 8.380 nan 0.000 0.438 186 T N -3.688 110.849 114.554 -0.030 0.000 3.186 186 T HA 0.090 4.459 4.350 0.032 0.000 0.257 186 T C 0.263 174.878 174.700 -0.143 0.000 1.029 186 T CA 0.061 62.120 62.100 -0.067 0.000 0.916 186 T CB -1.341 67.506 68.868 -0.034 0.000 1.041 186 T HN 0.365 nan 8.240 nan 0.000 0.562 187 T N 0.801 115.255 114.554 -0.167 0.000 3.078 187 T HA -0.247 4.122 4.350 0.032 0.000 0.442 187 T C -0.188 174.224 174.700 -0.479 0.000 0.774 187 T CA 0.365 62.223 62.100 -0.404 0.000 2.261 187 T CB -2.345 66.044 68.868 -0.798 0.000 1.629 187 T HN 0.686 nan 8.240 nan 0.000 0.552 188 N N 0.565 119.205 118.700 -0.101 0.000 2.456 188 N HA 0.504 5.264 4.740 0.032 0.000 0.296 188 N C 0.447 175.938 175.510 -0.032 0.000 1.102 188 N CA -0.918 52.085 53.050 -0.078 0.000 0.924 188 N CB 1.120 39.585 38.487 -0.037 0.000 1.186 188 N HN 0.444 nan 8.380 nan 0.000 0.492 189 I N 0.885 121.289 120.570 -0.277 0.000 2.588 189 I HA 0.111 4.300 4.170 0.032 0.000 0.283 189 I C 1.215 177.136 176.117 -0.326 0.000 1.119 189 I CA -0.075 60.743 61.300 -0.804 0.000 1.419 189 I CB 0.750 38.193 38.000 -0.929 0.000 1.394 189 I HN 0.432 nan 8.210 nan 0.000 0.562 190 G N 3.762 112.437 108.800 -0.209 0.000 2.389 190 G HA2 0.498 4.478 3.960 0.032 0.000 0.328 190 G HA3 0.498 4.478 3.960 0.032 0.000 0.328 190 G C -0.259 174.734 174.900 0.155 0.000 1.133 190 G CA -0.442 44.695 45.100 0.062 0.000 0.891 190 G HN 0.678 nan 8.290 nan 0.000 0.485 191 S N 0.826 116.666 115.700 0.234 0.000 2.686 191 S HA 0.595 5.084 4.470 0.032 0.000 0.270 191 S C 0.782 175.533 174.600 0.253 0.000 1.194 191 S CA -0.746 57.636 58.200 0.303 0.000 0.990 191 S CB 0.620 64.138 63.200 0.530 0.000 1.029 191 S HN 0.934 nan 8.310 nan 0.000 0.560 192 I N -0.887 119.779 120.570 0.158 0.000 2.938 192 I HA 0.301 4.491 4.170 0.032 0.000 0.285 192 I C 0.068 176.285 176.117 0.167 0.000 1.182 192 I CA -0.347 60.974 61.300 0.034 0.000 1.388 192 I CB 0.022 37.890 38.000 -0.220 0.000 1.390 192 I HN 0.744 nan 8.210 nan 0.000 0.600 193 H N 4.218 123.290 119.070 0.003 0.000 2.724 193 H HA 0.787 5.362 4.556 0.032 0.000 0.278 193 H C -0.689 174.605 175.328 -0.057 0.000 1.159 193 H CA -0.104 55.959 56.048 0.024 0.000 1.254 193 H CB 0.335 30.095 29.762 -0.003 0.000 1.412 193 H HN 0.895 nan 8.280 nan 0.000 0.488 194 A N 4.095 126.826 122.820 -0.147 0.000 2.529 194 A HA 0.414 4.753 4.320 0.032 0.000 0.296 194 A C -1.090 176.427 177.584 -0.113 0.000 1.205 194 A CA -0.854 51.014 52.037 -0.280 0.000 0.671 194 A CB 0.995 19.804 19.000 -0.318 0.000 1.301 194 A HN 0.702 nan 8.150 nan 0.000 0.450 195 H N -0.377 118.711 119.070 0.030 0.000 2.547 195 H HA 0.197 4.773 4.556 0.033 0.000 0.362 195 H C 0.780 176.278 175.328 0.283 0.000 1.181 195 H CA 0.697 56.818 56.048 0.122 0.000 1.376 195 H CB 0.635 30.425 29.762 0.046 0.000 1.488 195 H HN 0.780 nan 8.280 nan 0.000 0.583 196 Y N 2.551 123.039 120.300 0.313 0.000 2.139 196 Y HA -0.341 4.227 4.550 0.030 0.000 0.282 196 Y C 2.464 178.473 175.900 0.183 0.000 1.179 196 Y CA 2.363 60.621 58.100 0.262 0.000 1.161 196 Y CB -0.018 38.537 38.460 0.158 0.000 0.970 196 Y HN 0.589 nan 8.280 nan 0.000 0.511 197 K N -0.023 120.390 120.400 0.021 0.000 2.074 197 K HA -0.234 4.106 4.320 0.032 0.000 0.209 197 K C 1.629 178.109 176.600 -0.200 0.000 1.048 197 K CA 2.052 58.253 56.287 -0.142 0.000 0.926 197 K CB -0.299 32.188 32.500 -0.022 0.000 0.713 197 K HN 0.397 nan 8.250 nan 0.000 0.444 198 D N -0.232 120.085 120.400 -0.138 0.000 2.178 198 D HA -0.143 4.516 4.640 0.032 0.000 0.201 198 D C 1.702 177.741 176.300 -0.434 0.000 0.980 198 D CA 1.064 54.903 54.000 -0.268 0.000 0.842 198 D CB -0.194 40.426 40.800 -0.299 0.000 0.948 198 D HN 0.231 nan 8.370 nan 0.000 0.472 199 F N 0.570 120.240 119.950 -0.467 0.000 2.163 199 F HA -0.115 4.434 4.527 0.037 0.000 0.297 199 F C 2.521 177.841 175.800 -0.801 0.000 1.094 199 F CA 0.398 57.953 58.000 -0.743 0.000 1.290 199 F CB -0.631 37.640 39.000 -1.214 0.000 1.017 199 F HN -0.185 nan 8.300 nan 0.000 0.483 200 V N 0.063 119.633 119.914 -0.573 0.000 2.261 200 V HA -0.284 3.855 4.120 0.032 0.000 0.246 200 V C 1.872 177.796 176.094 -0.283 0.000 1.047 200 V CA 2.088 64.135 62.300 -0.422 0.000 1.015 200 V CB -0.644 30.929 31.823 -0.418 0.000 0.642 200 V HN 0.318 nan 8.190 nan 0.000 0.446 201 E N -0.008 120.034 120.200 -0.264 0.000 2.482 201 E HA 0.176 4.546 4.350 0.032 0.000 0.196 201 E C 1.411 177.877 176.600 -0.223 0.000 1.047 201 E CA 0.488 56.767 56.400 -0.203 0.000 0.869 201 E CB -0.047 29.554 29.700 -0.165 0.000 0.836 201 E HN 0.675 nan 8.360 nan 0.000 0.520 202 G N 2.570 111.196 108.800 -0.290 0.000 2.298 202 G HA2 -0.322 3.658 3.960 0.032 0.000 0.287 202 G HA3 -0.322 3.658 3.960 0.032 0.000 0.287 202 G C -0.186 174.542 174.900 -0.286 0.000 1.075 202 G CA 0.088 44.998 45.100 -0.317 0.000 0.960 202 G HN 0.162 nan 8.290 nan 0.000 0.502 203 K N 0.960 121.189 120.400 -0.286 0.000 2.187 203 K HA 0.416 4.756 4.320 0.032 0.000 0.242 203 K C 1.370 177.822 176.600 -0.248 0.000 1.179 203 K CA 0.225 56.376 56.287 -0.228 0.000 1.097 203 K CB 0.556 32.936 32.500 -0.199 0.000 1.634 203 K HN 0.396 nan 8.250 nan 0.000 0.335 204 G N 0.710 109.379 108.800 -0.218 0.000 2.531 204 G HA2 0.292 4.271 3.960 0.032 0.000 0.281 204 G HA3 0.292 4.271 3.960 0.032 0.000 0.281 204 G C 0.825 175.649 174.900 -0.127 0.000 1.382 204 G CA -0.643 44.349 45.100 -0.180 0.000 1.045 204 G HN 0.534 nan 8.290 nan 0.000 0.533 205 I N -3.863 116.620 120.570 -0.146 0.000 4.139 205 I HA 0.467 4.657 4.170 0.032 0.000 0.320 205 I C -0.239 175.744 176.117 -0.223 0.000 1.290 205 I CA -0.347 60.811 61.300 -0.237 0.000 1.253 205 I CB 0.268 38.031 38.000 -0.394 0.000 1.122 205 I HN 0.030 nan 8.210 nan 0.000 0.421 206 F N 2.879 122.908 119.950 0.130 0.000 2.399 206 F HA 0.255 4.800 4.527 0.031 0.000 0.342 206 F C 1.305 177.284 175.800 0.299 0.000 1.106 206 F CA -0.133 57.999 58.000 0.220 0.000 1.196 206 F CB 0.426 39.640 39.000 0.356 0.000 1.163 206 F HN -0.076 nan 8.300 nan 0.000 0.547 207 D N 0.048 120.698 120.400 0.417 0.000 2.277 207 D HA 0.001 4.661 4.640 0.032 0.000 0.208 207 D C 0.385 176.823 176.300 0.231 0.000 0.962 207 D CA 0.879 55.053 54.000 0.289 0.000 0.865 207 D CB 0.241 41.157 40.800 0.192 0.000 0.939 207 D HN 0.445 nan 8.370 nan 0.000 0.510 208 S N -1.861 113.902 115.700 0.106 0.000 2.611 208 S HA 0.201 4.690 4.470 0.032 0.000 0.268 208 S C 0.486 174.648 174.600 -0.730 0.000 1.156 208 S CA -0.858 57.079 58.200 -0.438 0.000 0.817 208 S CB 2.014 65.090 63.200 -0.206 0.000 1.122 208 S HN -0.100 nan 8.310 nan 0.000 0.466 209 E N 0.365 119.794 120.200 -1.285 0.000 2.152 209 E HA -0.157 4.212 4.350 0.032 0.000 0.192 209 E C 1.213 177.702 176.600 -0.185 0.000 0.983 209 E CA 1.513 57.402 56.400 -0.851 0.000 0.818 209 E CB -0.218 28.896 29.700 -0.977 0.000 0.758 209 E HN 0.714 nan 8.360 nan 0.000 0.467 210 D N 0.415 120.707 120.400 -0.180 0.000 2.144 210 D HA -0.208 4.451 4.640 0.032 0.000 0.199 210 D C 1.892 178.192 176.300 -0.001 0.000 0.984 210 D CA 1.339 55.316 54.000 -0.038 0.000 0.834 210 D CB 0.028 40.815 40.800 -0.022 0.000 0.955 210 D HN 0.255 nan 8.370 nan 0.000 0.465 211 E N -1.290 118.918 120.200 0.012 0.000 2.072 211 E HA -0.164 4.206 4.350 0.032 0.000 0.190 211 E C 1.909 178.392 176.600 -0.196 0.000 0.982 211 E CA 0.564 57.016 56.400 0.085 0.000 0.803 211 E CB -0.289 29.572 29.700 0.267 0.000 0.755 211 E HN 0.402 nan 8.360 nan 0.000 0.453 212 F N 1.431 121.051 119.950 -0.551 0.000 2.095 212 F HA -0.220 4.325 4.527 0.029 0.000 0.298 212 F C 1.800 177.380 175.800 -0.366 0.000 1.104 212 F CA 1.519 58.892 58.000 -1.044 0.000 1.232 212 F CB -0.394 38.313 39.000 -0.489 0.000 0.987 212 F HN -0.003 nan 8.300 nan 0.000 0.475 213 L N 0.090 121.049 121.223 -0.441 0.000 2.056 213 L HA -0.199 4.161 4.340 0.032 0.000 0.207 213 L C 2.261 178.998 176.870 -0.221 0.000 1.078 213 L CA 1.841 56.450 54.840 -0.385 0.000 0.749 213 L CB -0.844 41.178 42.059 -0.062 0.000 0.901 213 L HN 0.195 nan 8.230 nan 0.000 0.433 214 D N -0.921 119.415 120.400 -0.106 0.000 2.117 214 D HA -0.270 4.390 4.640 0.032 0.000 0.197 214 D C 2.047 178.304 176.300 -0.070 0.000 0.987 214 D CA 1.164 55.177 54.000 0.022 0.000 0.829 214 D CB -0.059 40.860 40.800 0.198 0.000 0.961 214 D HN 0.273 nan 8.370 nan 0.000 0.460 215 Y N -0.633 119.360 120.300 -0.513 0.000 2.097 215 Y HA -0.182 4.386 4.550 0.031 0.000 0.282 215 Y C 1.759 177.313 175.900 -0.576 0.000 1.152 215 Y CA 1.873 59.483 58.100 -0.817 0.000 1.136 215 Y CB -0.529 37.331 38.460 -1.000 0.000 0.975 215 Y HN 0.088 nan 8.280 nan 0.000 0.498 216 W N 0.091 121.254 121.300 -0.227 0.000 2.519 216 W HA 0.017 4.702 4.660 0.041 0.000 0.266 216 W C 2.321 178.699 176.519 -0.236 0.000 1.253 216 W CA 0.680 57.840 57.345 -0.308 0.000 1.274 216 W CB -0.077 29.108 29.460 -0.458 0.000 1.114 216 W HN -0.131 nan 8.180 nan 0.000 0.596 217 R N 0.004 120.484 120.500 -0.033 0.000 2.236 217 R HA 0.003 4.363 4.340 0.032 0.000 0.208 217 R C 0.997 177.300 176.300 0.004 0.000 1.036 217 R CA 0.760 56.854 56.100 -0.009 0.000 1.001 217 R CB -0.171 30.118 30.300 -0.018 0.000 0.896 217 R HN 0.199 nan 8.270 nan 0.000 0.464 218 N N -0.671 118.006 118.700 -0.038 0.000 2.177 218 N HA -0.032 4.727 4.740 0.032 0.000 0.218 218 N C -0.858 174.459 175.510 -0.322 0.000 1.182 218 N CA -0.098 52.901 53.050 -0.084 0.000 0.882 218 N CB 0.684 39.190 38.487 0.032 0.000 1.052 218 N HN 0.079 nan 8.380 nan 0.000 0.519 219 Y N 2.790 122.776 120.300 -0.522 0.000 2.442 219 Y HA 0.015 4.584 4.550 0.033 0.000 0.330 219 Y C 0.555 176.153 175.900 -0.502 0.000 1.129 219 Y CA 0.196 57.819 58.100 -0.795 0.000 1.365 219 Y CB 0.506 38.429 38.460 -0.896 0.000 1.233 219 Y HN -0.084 nan 8.280 nan 0.000 0.529 220 E N 5.436 125.135 120.200 -0.836 0.000 2.319 220 E HA 0.167 4.536 4.350 0.032 0.000 0.268 220 E C 0.762 177.145 176.600 -0.361 0.000 1.050 220 E CA -0.360 55.750 56.400 -0.483 0.000 0.878 220 E CB 1.138 30.545 29.700 -0.488 0.000 1.066 220 E HN 0.812 nan 8.360 nan 0.000 0.406 221 R N 0.182 120.641 120.500 -0.067 0.000 2.096 221 R HA -0.049 4.310 4.340 0.032 0.000 0.235 221 R C 1.054 177.361 176.300 0.011 0.000 1.127 221 R CA 1.304 57.455 56.100 0.085 0.000 0.968 221 R CB -0.097 30.250 30.300 0.078 0.000 0.861 221 R HN 0.578 nan 8.270 nan 0.000 0.440 222 T N -3.034 111.468 114.554 -0.087 0.000 2.924 222 T HA 0.210 4.580 4.350 0.032 0.000 0.291 222 T C 1.037 175.651 174.700 -0.143 0.000 1.045 222 T CA -0.551 61.504 62.100 -0.075 0.000 1.015 222 T CB 1.993 70.831 68.868 -0.051 0.000 1.103 222 T HN 0.050 nan 8.240 nan 0.000 0.496 223 S N 0.524 116.162 115.700 -0.103 0.000 2.400 223 S HA -0.245 4.244 4.470 0.032 0.000 0.232 223 S C 1.880 176.408 174.600 -0.121 0.000 1.025 223 S CA 1.130 59.258 58.200 -0.120 0.000 0.993 223 S CB -0.755 62.409 63.200 -0.061 0.000 0.808 223 S HN 0.807 nan 8.310 nan 0.000 0.478 224 Q N 1.082 120.826 119.800 -0.093 0.000 2.030 224 Q HA -0.089 4.271 4.340 0.032 0.000 0.204 224 Q C 2.165 178.099 176.000 -0.109 0.000 0.986 224 Q CA 1.717 57.471 55.803 -0.081 0.000 0.843 224 Q CB -0.286 28.416 28.738 -0.059 0.000 0.904 224 Q HN 0.646 nan 8.270 nan 0.000 0.420 225 L N -0.131 121.009 121.223 -0.138 0.000 2.156 225 L HA -0.112 4.247 4.340 0.032 0.000 0.208 225 L C 2.608 179.326 176.870 -0.253 0.000 1.095 225 L CA 0.816 55.554 54.840 -0.170 0.000 0.770 225 L CB -0.269 41.687 42.059 -0.171 0.000 0.914 225 L HN 0.152 nan 8.230 nan 0.000 0.439 226 R N -0.207 120.104 120.500 -0.315 0.000 2.148 226 R HA -0.070 4.290 4.340 0.032 0.000 0.223 226 R C 1.845 177.972 176.300 -0.289 0.000 1.088 226 R CA 0.782 56.623 56.100 -0.431 0.000 0.985 226 R CB -0.321 29.674 30.300 -0.509 0.000 0.880 226 R HN 0.344 nan 8.270 nan 0.000 0.451 227 N N 0.960 119.553 118.700 -0.180 0.000 2.348 227 N HA -0.129 4.630 4.740 0.032 0.000 0.185 227 N C 0.556 176.019 175.510 -0.078 0.000 1.019 227 N CA 1.177 54.165 53.050 -0.105 0.000 0.880 227 N CB -0.066 38.379 38.487 -0.070 0.000 0.965 227 N HN 0.201 nan 8.380 nan 0.000 0.437 228 D N -0.780 119.561 120.400 -0.098 0.000 2.363 228 D HA 0.090 4.750 4.640 0.032 0.000 0.214 228 D C 1.064 177.335 176.300 -0.049 0.000 1.093 228 D CA 0.228 54.198 54.000 -0.049 0.000 0.837 228 D CB 0.982 41.758 40.800 -0.040 0.000 0.948 228 D HN 0.272 nan 8.370 nan 0.000 0.507 229 K N -0.474 119.834 120.400 -0.154 0.000 2.804 229 K HA 0.137 4.476 4.320 0.032 0.000 0.248 229 K C -0.941 175.562 176.600 -0.162 0.000 1.516 229 K CA -0.119 56.009 56.287 -0.265 0.000 0.881 229 K CB 1.152 33.281 32.500 -0.618 0.000 1.964 229 K HN -0.015 nan 8.250 nan 0.000 0.358 230 Y N -1.487 118.598 120.300 -0.357 0.000 2.565 230 Y HA 0.480 5.049 4.550 0.032 0.000 0.330 230 Y C -0.619 175.142 175.900 -0.232 0.000 1.150 230 Y CA -1.056 56.911 58.100 -0.221 0.000 1.055 230 Y CB 0.805 39.162 38.460 -0.172 0.000 1.337 230 Y HN 0.098 nan 8.280 nan 0.000 0.457 231 N N 1.113 119.858 118.700 0.074 0.000 2.181 231 N HA 0.086 4.845 4.740 0.032 0.000 0.207 231 N C -1.048 174.605 175.510 0.239 0.000 1.182 231 N CA 0.371 53.450 53.050 0.048 0.000 0.893 231 N CB 0.440 38.934 38.487 0.011 0.000 1.032 231 N HN 0.917 nan 8.380 nan 0.000 0.513 232 N N -1.224 117.675 118.700 0.331 0.000 3.106 232 N HA 0.120 4.880 4.740 0.032 0.000 0.253 232 N C 0.400 176.114 175.510 0.340 0.000 1.506 232 N CA -0.681 52.549 53.050 0.300 0.000 0.876 232 N CB 0.528 39.102 38.487 0.145 0.000 1.452 232 N HN -0.272 nan 8.380 nan 0.000 0.542 233 I N 0.363 120.995 120.570 0.103 0.000 2.163 233 I HA -0.171 4.018 4.170 0.032 0.000 0.243 233 I C 1.661 177.879 176.117 0.169 0.000 1.085 233 I CA 1.779 63.114 61.300 0.059 0.000 1.347 233 I CB -0.642 37.228 38.000 -0.217 0.000 1.044 233 I HN 0.630 nan 8.210 nan 0.000 0.408 234 S N 0.262 116.023 115.700 0.103 0.000 2.359 234 S HA -0.236 4.253 4.470 0.032 0.000 0.224 234 S C 1.867 176.541 174.600 0.123 0.000 1.035 234 S CA 1.773 60.027 58.200 0.090 0.000 1.018 234 S CB -0.464 62.771 63.200 0.057 0.000 0.876 234 S HN 0.567 nan 8.310 nan 0.000 0.448 235 E N -0.354 119.944 120.200 0.163 0.000 2.150 235 E HA -0.167 4.203 4.350 0.032 0.000 0.193 235 E C 1.853 178.584 176.600 0.217 0.000 0.985 235 E CA 1.053 57.568 56.400 0.191 0.000 0.814 235 E CB -0.217 29.607 29.700 0.207 0.000 0.752 235 E HN 0.688 nan 8.360 nan 0.000 0.466 236 Y N 1.785 122.097 120.300 0.019 0.000 2.200 236 Y HA -0.148 4.422 4.550 0.034 0.000 0.290 236 Y C 2.074 177.999 175.900 0.043 0.000 1.137 236 Y CA 1.493 59.416 58.100 -0.294 0.000 1.163 236 Y CB -0.025 38.198 38.460 -0.395 0.000 0.988 236 Y HN -0.200 nan 8.280 nan 0.000 0.518 237 R N 0.210 120.674 120.500 -0.059 0.000 2.096 237 R HA -0.175 4.184 4.340 0.032 0.000 0.235 237 R C 2.285 178.562 176.300 -0.037 0.000 1.127 237 R CA 1.270 57.300 56.100 -0.117 0.000 0.968 237 R CB -0.476 29.843 30.300 0.031 0.000 0.861 237 R HN 0.439 nan 8.270 nan 0.000 0.440 238 N N 0.100 118.833 118.700 0.055 0.000 2.188 238 N HA -0.191 4.569 4.740 0.032 0.000 0.184 238 N C 1.553 177.174 175.510 0.185 0.000 1.018 238 N CA 0.985 54.110 53.050 0.124 0.000 0.858 238 N CB -0.058 38.502 38.487 0.122 0.000 0.989 238 N HN 0.275 nan 8.380 nan 0.000 0.426 239 W N 1.774 123.042 121.300 -0.054 0.000 2.363 239 W HA -0.044 4.637 4.660 0.034 0.000 0.296 239 W C 1.914 178.351 176.519 -0.138 0.000 1.212 239 W CA 0.679 57.987 57.345 -0.061 0.000 1.260 239 W CB -0.194 29.251 29.460 -0.025 0.000 1.131 239 W HN -0.017 nan 8.180 nan 0.000 0.530 240 I N 0.071 120.492 120.570 -0.249 0.000 2.202 240 I HA -0.288 3.902 4.170 0.032 0.000 0.242 240 I C 2.296 178.256 176.117 -0.261 0.000 1.091 240 I CA 1.638 62.697 61.300 -0.401 0.000 1.368 240 I CB -1.952 35.839 38.000 -0.348 0.000 1.058 240 I HN 0.133 nan 8.210 nan 0.000 0.410 241 Y N 2.429 122.605 120.300 -0.207 0.000 2.151 241 Y HA -0.250 4.319 4.550 0.032 0.000 0.284 241 Y C 2.665 178.473 175.900 -0.153 0.000 1.166 241 Y CA 1.784 59.798 58.100 -0.144 0.000 1.163 241 Y CB -0.522 37.886 38.460 -0.088 0.000 0.974 241 Y HN 0.007 nan 8.280 nan 0.000 0.511 242 R N 0.016 120.298 120.500 -0.364 0.000 2.285 242 R HA 0.062 4.421 4.340 0.032 0.000 0.213 242 R C 1.228 177.278 176.300 -0.417 0.000 1.068 242 R CA 0.897 56.748 56.100 -0.416 0.000 1.004 242 R CB -0.400 29.813 30.300 -0.145 0.000 0.873 242 R HN 0.650 nan 8.270 nan 0.000 0.467 243 G N 0.700 109.225 108.800 -0.457 0.000 2.141 243 G HA2 -0.292 3.688 3.960 0.032 0.000 0.195 243 G HA3 -0.292 3.688 3.960 0.032 0.000 0.195 243 G C -0.206 174.383 174.900 -0.518 0.000 1.012 243 G CA -0.199 44.654 45.100 -0.411 0.000 0.696 243 G HN 0.350 nan 8.290 nan 0.000 0.508 244 R N -1.350 118.607 120.500 -0.905 0.000 3.332 244 R HA -0.215 4.145 4.340 0.032 0.000 0.263 244 R C 0.664 176.558 176.300 -0.677 0.000 1.053 244 R CA 1.899 57.105 56.100 -1.491 0.000 0.705 244 R CB -1.833 27.850 30.300 -1.028 0.000 1.166 244 R HN 1.127 nan 8.270 nan 0.000 0.427 245 K N 0.000 120.136 120.400 -0.440 0.000 2.780 245 K HA 0.000 4.339 4.320 0.032 0.000 0.191 245 K CA 0.000 56.288 56.287 0.002 0.000 0.838 245 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543