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 1xxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE QPDPKLDELN KVSDYKSNKG TMGNVMNLYM SPPVEGRGVI NSRQFLSHDL DATA SEQUENCE IFPIEYKSYN EVKTELENTE LANNYKGKKV DIFGVPYFYT cIIPKSEPXX DATA SEQUENCE XXXFGGCcMY GGLTFNSSEN XRDKLITVQV TIDNRQSLGF TITTNKNMVT DATA SEQUENCE IQELDYKARH WLTKEKKLYE FDGSAFESGY IKFTEKNNTS FWFDLFPKKE DATA SEQUENCE LVPFVPYKFL NIYGDNKVVD SKSIKMEVFL NTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.129 176.000 0.215 0.000 1.003 1 Q CA 0.000 55.955 55.803 0.254 0.000 1.022 1 Q CB 0.000 28.827 28.738 0.148 0.000 1.108 2 P HA 0.616 nan 4.420 nan 0.000 0.281 2 P C -1.134 176.229 177.300 0.106 0.000 1.264 2 P CA -0.387 62.791 63.100 0.130 0.000 0.824 2 P CB 0.760 32.495 31.700 0.057 0.000 1.092 3 D N 2.157 122.497 120.400 -0.101 0.000 2.493 3 D HA 0.081 4.721 4.640 -0.000 0.000 0.240 3 D C -1.688 174.298 176.300 -0.525 0.000 1.142 3 D CA -0.253 53.482 54.000 -0.441 0.000 0.872 3 D CB -0.263 40.318 40.800 -0.366 0.000 1.173 3 D HN 0.304 nan 8.370 nan 0.000 0.467 4 P HA 0.232 nan 4.420 nan 0.000 0.274 4 P C -0.598 176.400 177.300 -0.502 0.000 1.237 4 P CA -0.482 62.169 63.100 -0.748 0.000 0.793 4 P CB 0.555 31.460 31.700 -1.324 0.000 0.977 5 K N 1.516 121.748 120.400 -0.279 0.000 2.123 5 K HA 0.210 4.530 4.320 -0.000 0.000 0.259 5 K C 0.920 177.442 176.600 -0.130 0.000 0.960 5 K CA -0.594 55.589 56.287 -0.174 0.000 0.872 5 K CB 0.052 32.491 32.500 -0.102 0.000 1.079 5 K HN 0.480 nan 8.250 nan 0.000 0.440 6 L N 1.347 122.521 121.223 -0.081 0.000 2.085 6 L HA -0.297 4.043 4.340 -0.000 0.000 0.218 6 L C 1.965 178.827 176.870 -0.013 0.000 1.080 6 L CA 3.204 58.025 54.840 -0.031 0.000 0.776 6 L CB -0.428 41.623 42.059 -0.013 0.000 0.891 6 L HN 0.968 nan 8.230 nan 0.000 0.437 7 D N -0.596 119.794 120.400 -0.018 0.000 2.218 7 D HA -0.266 4.374 4.640 -0.000 0.000 0.204 7 D C 1.554 177.864 176.300 0.016 0.000 0.976 7 D CA 1.455 55.456 54.000 0.002 0.000 0.853 7 D CB -0.465 40.334 40.800 -0.002 0.000 0.939 7 D HN 0.823 nan 8.370 nan 0.000 0.481 8 E N 0.609 120.811 120.200 0.003 0.000 2.474 8 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 8 E C 0.770 177.416 176.600 0.076 0.000 1.041 8 E CA -0.245 56.178 56.400 0.038 0.000 0.874 8 E CB 0.001 29.721 29.700 0.035 0.000 0.914 8 E HN 0.245 nan 8.360 nan 0.000 0.498 9 L N 2.103 123.360 121.223 0.057 0.000 2.371 9 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 9 L C 0.234 177.200 176.870 0.160 0.000 1.124 9 L CA -0.575 54.340 54.840 0.126 0.000 0.816 9 L CB 0.694 42.824 42.059 0.118 0.000 1.129 9 L HN 0.050 nan 8.230 nan 0.000 0.448 10 N N 2.168 121.004 118.700 0.226 0.000 2.492 10 N HA 0.077 4.816 4.740 -0.000 0.000 0.262 10 N C -0.685 174.919 175.510 0.156 0.000 1.202 10 N CA -0.347 52.829 53.050 0.209 0.000 0.926 10 N CB 0.692 39.340 38.487 0.268 0.000 1.078 10 N HN 0.342 nan 8.380 nan 0.000 0.454 11 K N 1.869 122.330 120.400 0.101 0.000 2.156 11 K HA 0.172 4.492 4.320 -0.000 0.000 0.271 11 K C 0.712 177.304 176.600 -0.012 0.000 0.995 11 K CA -0.443 55.858 56.287 0.024 0.000 0.890 11 K CB 1.821 34.355 32.500 0.056 0.000 1.073 11 K HN 0.247 nan 8.250 nan 0.000 0.454 12 V N 1.600 121.413 119.914 -0.169 0.000 2.343 12 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 12 V C 2.262 178.370 176.094 0.023 0.000 1.051 12 V CA 2.470 64.687 62.300 -0.139 0.000 1.036 12 V CB -0.611 31.052 31.823 -0.268 0.000 0.654 12 V HN 0.874 nan 8.190 nan 0.000 0.451 13 S N -0.314 115.393 115.700 0.012 0.000 2.383 13 S HA -0.259 4.211 4.470 -0.000 0.000 0.229 13 S C 1.670 176.308 174.600 0.063 0.000 1.030 13 S CA 1.646 59.863 58.200 0.028 0.000 1.002 13 S CB -0.530 62.694 63.200 0.040 0.000 0.829 13 S HN 0.612 nan 8.310 nan 0.000 0.467 14 D N -0.083 120.372 120.400 0.092 0.000 2.224 14 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 14 D C 1.555 177.946 176.300 0.151 0.000 0.965 14 D CA 0.860 54.925 54.000 0.109 0.000 0.852 14 D CB -0.244 40.626 40.800 0.117 0.000 0.947 14 D HN 0.488 nan 8.370 nan 0.000 0.494 15 Y N 1.982 122.308 120.300 0.044 0.000 2.184 15 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 15 Y C 2.346 178.265 175.900 0.032 0.000 1.129 15 Y CA 1.301 59.434 58.100 0.054 0.000 1.144 15 Y CB -0.067 38.439 38.460 0.077 0.000 0.995 15 Y HN -0.225 nan 8.280 nan 0.000 0.513 16 K N -0.637 119.794 120.400 0.051 0.000 2.057 16 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 16 K C 2.252 178.820 176.600 -0.053 0.000 1.049 16 K CA 1.647 57.914 56.287 -0.034 0.000 0.931 16 K CB -0.270 32.236 32.500 0.011 0.000 0.714 16 K HN 0.229 nan 8.250 nan 0.000 0.440 17 S N 1.097 116.789 115.700 -0.014 0.000 2.387 17 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 17 S C 1.405 175.985 174.600 -0.033 0.000 1.035 17 S CA 1.606 59.799 58.200 -0.012 0.000 1.014 17 S CB -0.351 62.857 63.200 0.014 0.000 0.836 17 S HN 0.406 nan 8.310 nan 0.000 0.466 18 N N 0.791 119.456 118.700 -0.058 0.000 2.362 18 N HA 0.075 4.815 4.740 -0.000 0.000 0.204 18 N C -0.281 175.148 175.510 -0.135 0.000 1.166 18 N CA 0.112 53.116 53.050 -0.076 0.000 0.831 18 N CB -0.316 38.137 38.487 -0.057 0.000 1.008 18 N HN 0.211 nan 8.380 nan 0.000 0.472 19 K N -2.077 118.240 120.400 -0.138 0.000 3.230 19 K HA -0.138 4.181 4.320 -0.000 0.000 0.285 19 K C 0.178 176.630 176.600 -0.247 0.000 1.196 19 K CA 0.573 56.776 56.287 -0.141 0.000 0.838 19 K CB -1.971 30.478 32.500 -0.084 0.000 1.262 19 K HN 0.335 nan 8.250 nan 0.000 0.492 20 G N 0.315 108.829 108.800 -0.477 0.000 2.400 20 G HA2 0.433 4.393 3.960 -0.000 0.000 0.301 20 G HA3 0.433 4.393 3.960 -0.000 0.000 0.301 20 G C -0.362 174.250 174.900 -0.479 0.000 1.154 20 G CA -0.258 44.325 45.100 -0.862 0.000 0.852 20 G HN 0.032 nan 8.290 nan 0.000 0.511 21 T N 2.934 117.350 114.554 -0.230 0.000 2.853 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.317 21 T C 1.305 175.974 174.700 -0.050 0.000 1.059 21 T CA -0.340 61.666 62.100 -0.157 0.000 0.954 21 T CB 1.219 69.918 68.868 -0.283 0.000 0.994 21 T HN 0.418 nan 8.240 nan 0.000 0.479 22 M N 3.112 122.735 119.600 0.038 0.000 2.435 22 M HA 0.060 4.540 4.480 -0.000 0.000 0.262 22 M C 2.115 178.280 176.300 -0.225 0.000 1.065 22 M CA 1.143 56.445 55.300 0.004 0.000 1.076 22 M CB -0.671 32.018 32.600 0.148 0.000 1.403 22 M HN 0.706 nan 8.290 nan 0.000 0.454 23 G N -0.084 108.453 108.800 -0.439 0.000 2.462 23 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 23 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 23 G C 1.471 176.140 174.900 -0.385 0.000 1.121 23 G CA 0.887 45.683 45.100 -0.507 0.000 0.758 23 G HN 0.502 nan 8.290 nan 0.000 0.559 24 N N 0.333 118.753 118.700 -0.467 0.000 2.166 24 N HA -0.101 4.638 4.740 -0.000 0.000 0.186 24 N C 2.265 177.317 175.510 -0.763 0.000 1.019 24 N CA 1.237 53.956 53.050 -0.552 0.000 0.856 24 N CB -0.145 37.924 38.487 -0.697 0.000 0.993 24 N HN 0.243 nan 8.380 nan 0.000 0.426 25 V N 1.733 121.120 119.914 -0.878 0.000 2.407 25 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 25 V C 2.442 178.232 176.094 -0.506 0.000 1.041 25 V CA 0.898 62.655 62.300 -0.905 0.000 1.040 25 V CB -0.403 30.745 31.823 -1.125 0.000 0.671 25 V HN 0.262 nan 8.190 nan 0.000 0.455 26 M N 0.693 120.106 119.600 -0.311 0.000 2.108 26 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 26 M C 2.078 178.410 176.300 0.053 0.000 1.066 26 M CA 2.034 57.346 55.300 0.019 0.000 1.107 26 M CB -0.361 32.295 32.600 0.093 0.000 1.356 26 M HN 0.364 nan 8.290 nan 0.000 0.406 27 N N 0.756 119.439 118.700 -0.029 0.000 2.223 27 N HA -0.121 4.619 4.740 -0.000 0.000 0.185 27 N C 1.721 177.265 175.510 0.057 0.000 1.016 27 N CA 1.351 54.427 53.050 0.042 0.000 0.863 27 N CB -0.537 37.968 38.487 0.031 0.000 0.983 27 N HN 0.450 nan 8.380 nan 0.000 0.429 28 L N -0.741 120.436 121.223 -0.077 0.000 2.056 28 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 28 L C 1.440 178.222 176.870 -0.147 0.000 1.078 28 L CA 1.098 55.840 54.840 -0.162 0.000 0.749 28 L CB -0.391 41.428 42.059 -0.398 0.000 0.901 28 L HN 0.137 nan 8.230 nan 0.000 0.433 29 Y N -1.985 118.465 120.300 0.250 0.000 2.482 29 Y HA 0.087 4.637 4.550 -0.000 0.000 0.270 29 Y C 2.144 178.240 175.900 0.325 0.000 1.152 29 Y CA 0.223 58.496 58.100 0.290 0.000 1.292 29 Y CB 0.152 38.755 38.460 0.238 0.000 1.070 29 Y HN 0.105 nan 8.280 nan 0.000 0.528 30 M N -1.684 118.157 119.600 0.402 0.000 2.615 30 M HA 0.144 4.624 4.480 -0.000 0.000 0.262 30 M C 0.721 177.267 176.300 0.410 0.000 1.198 30 M CA 0.438 55.978 55.300 0.400 0.000 1.165 30 M CB -0.373 32.364 32.600 0.228 0.000 1.310 30 M HN -0.170 nan 8.290 nan 0.000 0.494 31 S N 2.479 118.384 115.700 0.341 0.000 2.585 31 S HA 0.262 4.732 4.470 -0.000 0.000 0.273 31 S C -2.134 172.668 174.600 0.337 0.000 1.339 31 S CA -0.913 57.468 58.200 0.300 0.000 1.028 31 S CB 0.471 63.839 63.200 0.281 0.000 0.906 31 S HN 0.183 nan 8.310 nan 0.000 0.528 32 P HA 0.206 nan 4.420 nan 0.000 0.269 32 P C -2.679 174.675 177.300 0.090 0.000 1.215 32 P CA -1.103 62.099 63.100 0.169 0.000 0.780 32 P CB -0.357 31.403 31.700 0.101 0.000 0.898 33 P HA 0.151 nan 4.420 nan 0.000 0.281 33 P C -0.555 176.493 177.300 -0.420 0.000 1.264 33 P CA -0.477 62.224 63.100 -0.666 0.000 0.824 33 P CB 0.856 31.701 31.700 -1.425 0.000 1.092 34 V N 1.540 121.114 119.914 -0.566 0.000 2.555 34 V HA 0.155 4.275 4.120 -0.000 0.000 0.286 34 V C 0.717 176.532 176.094 -0.464 0.000 1.044 34 V CA 0.485 62.567 62.300 -0.364 0.000 1.026 34 V CB -0.210 31.352 31.823 -0.434 0.000 0.981 34 V HN 0.518 nan 8.190 nan 0.000 0.480 35 E N 2.825 122.869 120.200 -0.260 0.000 2.260 35 E HA 0.631 4.981 4.350 -0.000 0.000 0.266 35 E C -0.211 176.330 176.600 -0.099 0.000 0.887 35 E CA -0.364 55.897 56.400 -0.231 0.000 0.777 35 E CB 2.334 31.919 29.700 -0.192 0.000 1.205 35 E HN 0.859 nan 8.360 nan 0.000 0.414 36 G N 2.356 111.104 108.800 -0.087 0.000 2.659 36 G HA2 0.616 4.576 3.960 -0.000 0.000 0.296 36 G HA3 0.616 4.576 3.960 -0.000 0.000 0.296 36 G C -1.031 173.847 174.900 -0.036 0.000 1.369 36 G CA -0.660 44.405 45.100 -0.059 0.000 0.937 36 G HN 0.295 nan 8.290 nan 0.000 0.485 37 R N 0.057 120.554 120.500 -0.006 0.000 2.513 37 R HA 0.562 4.902 4.340 -0.000 0.000 0.301 37 R C 0.284 176.600 176.300 0.027 0.000 0.968 37 R CA -0.012 56.096 56.100 0.013 0.000 0.872 37 R CB 1.989 32.306 30.300 0.028 0.000 1.177 37 R HN 1.445 nan 8.270 nan 0.000 0.444 38 G N 1.816 110.639 108.800 0.039 0.000 2.415 38 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.283 38 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.283 38 G C -0.295 174.651 174.900 0.077 0.000 1.014 38 G CA 0.342 45.480 45.100 0.064 0.000 1.323 38 G HN 0.558 nan 8.290 nan 0.000 0.502 39 V N -0.750 119.226 119.914 0.102 0.000 3.078 39 V HA 0.904 5.024 4.120 -0.000 0.000 0.311 39 V C 0.202 176.463 176.094 0.278 0.000 1.138 39 V CA -1.795 60.604 62.300 0.165 0.000 1.007 39 V CB 2.422 34.346 31.823 0.169 0.000 1.045 39 V HN 0.507 nan 8.190 nan 0.000 0.432 40 I N 2.202 122.932 120.570 0.266 0.000 2.608 40 I HA 0.422 4.591 4.170 -0.000 0.000 0.295 40 I C -0.260 175.854 176.117 -0.006 0.000 1.049 40 I CA -0.739 60.682 61.300 0.201 0.000 1.063 40 I CB 2.255 40.315 38.000 0.099 0.000 1.248 40 I HN 1.035 nan 8.210 nan 0.000 0.424 41 N N 2.713 121.161 118.700 -0.419 0.000 2.458 41 N HA -0.020 4.720 4.740 -0.000 0.000 0.258 41 N C 0.746 176.036 175.510 -0.367 0.000 1.219 41 N CA -0.001 52.498 53.050 -0.918 0.000 0.902 41 N CB 0.961 38.811 38.487 -1.062 0.000 1.076 41 N HN 0.656 nan 8.380 nan 0.000 0.455 42 S N 1.865 117.392 115.700 -0.289 0.000 2.458 42 S HA 0.024 4.494 4.470 -0.000 0.000 0.223 42 S C 0.704 175.228 174.600 -0.126 0.000 1.019 42 S CA 0.041 58.156 58.200 -0.142 0.000 0.937 42 S CB -0.418 62.731 63.200 -0.086 0.000 0.788 42 S HN 0.910 nan 8.310 nan 0.000 0.511 43 R N -0.776 119.628 120.500 -0.160 0.000 3.091 43 R HA 0.468 4.808 4.340 -0.000 0.000 0.266 43 R C -1.942 174.294 176.300 -0.107 0.000 0.981 43 R CA -0.965 55.072 56.100 -0.105 0.000 0.845 43 R CB 0.406 30.668 30.300 -0.064 0.000 1.498 43 R HN 0.227 nan 8.270 nan 0.000 0.437 44 Q N -0.673 119.100 119.800 -0.046 0.000 2.456 44 Q HA 0.375 4.714 4.340 -0.000 0.000 0.283 44 Q C -0.867 175.185 176.000 0.087 0.000 1.084 44 Q CA -0.718 55.078 55.803 -0.011 0.000 0.801 44 Q CB 2.149 30.873 28.738 -0.023 0.000 1.434 44 Q HN 0.485 nan 8.270 nan 0.000 0.419 45 F N 0.843 120.731 119.950 -0.104 0.000 2.485 45 F HA 0.404 4.931 4.527 -0.000 0.000 0.274 45 F C -0.212 175.538 175.800 -0.084 0.000 0.963 45 F CA 0.491 58.436 58.000 -0.093 0.000 1.169 45 F CB 0.188 39.120 39.000 -0.113 0.000 1.145 45 F HN 0.410 nan 8.300 nan 0.000 0.682 46 L N 0.625 121.656 121.223 -0.320 0.000 2.365 46 L HA 0.260 4.600 4.340 -0.000 0.000 0.267 46 L C 1.688 178.463 176.870 -0.159 0.000 1.033 46 L CA 0.033 54.646 54.840 -0.380 0.000 0.802 46 L CB 1.603 43.329 42.059 -0.555 0.000 1.267 46 L HN 0.217 nan 8.230 nan 0.000 0.457 47 S N -1.453 114.226 115.700 -0.034 0.000 2.515 47 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 47 S C 1.126 175.773 174.600 0.077 0.000 0.987 47 S CA 0.616 58.830 58.200 0.023 0.000 0.936 47 S CB -0.422 62.800 63.200 0.036 0.000 0.766 47 S HN 0.792 nan 8.310 nan 0.000 0.528 48 H N 0.713 119.752 119.070 -0.051 0.000 2.505 48 H HA 0.426 4.982 4.556 -0.000 0.000 0.286 48 H C -0.718 174.608 175.328 -0.003 0.000 1.072 48 H CA -0.163 55.875 56.048 -0.016 0.000 1.141 48 H CB -0.578 29.175 29.762 -0.016 0.000 1.550 48 H HN 0.621 nan 8.280 nan 0.000 0.547 49 D N 0.411 120.670 120.400 -0.235 0.000 2.523 49 D HA 0.556 5.196 4.640 -0.000 0.000 0.236 49 D C -0.786 175.469 176.300 -0.075 0.000 1.094 49 D CA -0.858 53.032 54.000 -0.183 0.000 0.942 49 D CB 1.935 42.563 40.800 -0.287 0.000 1.447 49 D HN 0.129 nan 8.370 nan 0.000 0.479 50 L N 0.083 121.290 121.223 -0.028 0.000 2.431 50 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 50 L C -0.742 176.086 176.870 -0.071 0.000 0.978 50 L CA -0.984 53.812 54.840 -0.073 0.000 0.822 50 L CB 2.150 44.187 42.059 -0.037 0.000 1.310 50 L HN 0.401 nan 8.230 nan 0.000 0.409 51 I N 2.101 122.549 120.570 -0.203 0.000 2.354 51 I HA 0.412 4.582 4.170 -0.000 0.000 0.292 51 I C -0.970 174.980 176.117 -0.278 0.000 0.989 51 I CA -0.258 60.968 61.300 -0.122 0.000 1.188 51 I CB 1.260 39.206 38.000 -0.090 0.000 1.342 51 I HN 0.302 nan 8.210 nan 0.000 0.457 52 F N 6.644 126.565 119.950 -0.049 0.000 2.508 52 F HA 0.415 4.941 4.527 -0.000 0.000 0.325 52 F C -1.838 173.950 175.800 -0.021 0.000 1.090 52 F CA -2.250 55.730 58.000 -0.033 0.000 0.945 52 F CB 1.567 40.541 39.000 -0.044 0.000 1.156 52 F HN 0.296 nan 8.300 nan 0.000 0.463 53 P HA 0.120 nan 4.420 nan 0.000 0.220 53 P C -0.459 176.908 177.300 0.113 0.000 1.778 53 P CA 0.332 63.492 63.100 0.100 0.000 0.912 53 P CB 0.030 31.768 31.700 0.064 0.000 1.861 54 I N -0.582 120.065 120.570 0.128 0.000 2.437 54 I HA 0.338 4.508 4.170 -0.000 0.000 0.298 54 I C -0.044 176.132 176.117 0.098 0.000 0.984 54 I CA -1.563 59.790 61.300 0.089 0.000 1.214 54 I CB 1.580 39.606 38.000 0.044 0.000 1.365 54 I HN -0.100 nan 8.210 nan 0.000 0.469 55 E N 5.918 126.171 120.200 0.088 0.000 2.227 55 E HA 0.200 4.549 4.350 -0.000 0.000 0.282 55 E C -1.978 174.716 176.600 0.157 0.000 1.015 55 E CA -0.488 55.977 56.400 0.108 0.000 0.823 55 E CB 0.863 30.596 29.700 0.055 0.000 1.081 55 E HN 0.585 nan 8.360 nan 0.000 0.396 56 Y N 5.671 126.027 120.300 0.093 0.000 2.322 56 Y HA 0.220 4.770 4.550 -0.000 0.000 0.324 56 Y C -0.030 175.981 175.900 0.186 0.000 1.027 56 Y CA -0.535 57.626 58.100 0.102 0.000 1.179 56 Y CB 0.495 39.008 38.460 0.089 0.000 1.136 56 Y HN 0.751 nan 8.280 nan 0.000 0.449 57 K N 1.317 121.447 120.400 -0.451 0.000 1.824 57 K HA -0.300 4.019 4.320 -0.000 0.000 0.120 57 K C 0.759 177.292 176.600 -0.112 0.000 1.268 57 K CA 1.899 58.002 56.287 -0.306 0.000 0.420 57 K CB -1.530 30.754 32.500 -0.360 0.000 0.586 57 K HN 0.606 nan 8.250 nan 0.000 0.907 58 S N 0.296 115.916 115.700 -0.134 0.000 2.701 58 S HA 0.088 4.558 4.470 -0.000 0.000 0.220 58 S C -0.357 174.034 174.600 -0.348 0.000 0.954 58 S CA 0.201 58.252 58.200 -0.248 0.000 0.936 58 S CB -0.240 62.762 63.200 -0.330 0.000 0.777 58 S HN 0.228 nan 8.310 nan 0.000 0.518 59 Y N 1.137 121.475 120.300 0.063 0.000 2.387 59 Y HA 0.363 4.913 4.550 -0.000 0.000 0.330 59 Y C 0.967 176.909 175.900 0.070 0.000 1.133 59 Y CA -0.989 57.170 58.100 0.097 0.000 1.152 59 Y CB 0.755 39.331 38.460 0.193 0.000 1.215 59 Y HN -0.015 nan 8.280 nan 0.000 0.466 60 N N 0.084 118.895 118.700 0.186 0.000 2.184 60 N HA 0.141 4.881 4.740 -0.000 0.000 0.206 60 N C -0.791 174.789 175.510 0.116 0.000 1.151 60 N CA 0.023 53.142 53.050 0.114 0.000 0.878 60 N CB 0.787 39.309 38.487 0.058 0.000 1.014 60 N HN 0.600 nan 8.380 nan 0.000 0.512 61 E N -0.082 120.206 120.200 0.147 0.000 2.383 61 E HA 0.544 4.894 4.350 -0.000 0.000 0.275 61 E C -1.532 175.110 176.600 0.070 0.000 0.918 61 E CA -0.796 55.663 56.400 0.097 0.000 0.764 61 E CB 2.956 32.692 29.700 0.061 0.000 1.252 61 E HN -0.266 nan 8.360 nan 0.000 0.449 62 V N 2.146 122.083 119.914 0.038 0.000 2.733 62 V HA 0.334 4.453 4.120 -0.000 0.000 0.306 62 V C -0.808 175.272 176.094 -0.023 0.000 1.084 62 V CA -0.869 61.399 62.300 -0.053 0.000 0.905 62 V CB 2.055 33.825 31.823 -0.088 0.000 1.010 62 V HN 0.521 nan 8.190 nan 0.000 0.424 63 K N 2.192 122.516 120.400 -0.127 0.000 2.265 63 K HA 0.655 4.975 4.320 -0.000 0.000 0.267 63 K C -0.688 175.817 176.600 -0.159 0.000 0.994 63 K CA -0.172 56.055 56.287 -0.100 0.000 0.860 63 K CB 1.661 34.082 32.500 -0.132 0.000 1.099 63 K HN 0.766 nan 8.250 nan 0.000 0.448 64 T N 2.619 117.132 114.554 -0.068 0.000 2.807 64 T HA 0.202 4.552 4.350 -0.000 0.000 0.279 64 T C -1.218 173.409 174.700 -0.123 0.000 0.993 64 T CA -0.640 61.385 62.100 -0.125 0.000 0.970 64 T CB 1.133 69.954 68.868 -0.079 0.000 0.950 64 T HN 0.751 nan 8.240 nan 0.000 0.441 65 E N 4.696 124.761 120.200 -0.225 0.000 2.175 65 E HA 0.548 4.898 4.350 -0.000 0.000 0.278 65 E C -0.894 175.745 176.600 0.065 0.000 0.969 65 E CA -0.691 55.606 56.400 -0.172 0.000 0.796 65 E CB 0.840 30.343 29.700 -0.329 0.000 1.104 65 E HN 0.581 nan 8.360 nan 0.000 0.395 66 L N 3.677 124.974 121.223 0.122 0.000 2.334 66 L HA 0.275 4.615 4.340 -0.000 0.000 0.272 66 L C 1.487 178.525 176.870 0.280 0.000 1.020 66 L CA -0.483 54.478 54.840 0.202 0.000 0.812 66 L CB 1.483 43.646 42.059 0.174 0.000 1.264 66 L HN 0.781 nan 8.230 nan 0.000 0.439 67 E N 1.531 121.851 120.200 0.199 0.000 2.130 67 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 67 E C -0.160 176.475 176.600 0.059 0.000 0.998 67 E CA 1.620 58.096 56.400 0.126 0.000 0.806 67 E CB 0.258 29.993 29.700 0.058 0.000 0.738 67 E HN 0.791 nan 8.360 nan 0.000 0.459 68 N N -3.720 115.026 118.700 0.077 0.000 3.020 68 N HA 0.121 4.861 4.740 -0.000 0.000 0.248 68 N C 0.039 175.602 175.510 0.088 0.000 1.480 68 N CA -0.208 52.847 53.050 0.009 0.000 0.874 68 N CB 0.879 39.351 38.487 -0.025 0.000 1.433 68 N HN -0.295 nan 8.380 nan 0.000 0.530 69 T N -0.385 114.200 114.554 0.052 0.000 2.788 69 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 69 T C 0.840 175.573 174.700 0.056 0.000 1.044 69 T CA 1.783 63.926 62.100 0.073 0.000 1.139 69 T CB -0.338 68.552 68.868 0.036 0.000 0.867 69 T HN 0.560 nan 8.240 nan 0.000 0.454 70 E N 1.037 121.257 120.200 0.033 0.000 2.077 70 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 70 E C 1.983 178.604 176.600 0.035 0.000 0.989 70 E CA 0.412 56.826 56.400 0.023 0.000 0.800 70 E CB -0.570 29.135 29.700 0.008 0.000 0.746 70 E HN 0.243 nan 8.360 nan 0.000 0.452 71 L N 0.424 121.683 121.223 0.061 0.000 2.083 71 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 71 L C 1.988 178.951 176.870 0.155 0.000 1.083 71 L CA 1.977 56.875 54.840 0.097 0.000 0.752 71 L CB -0.869 41.265 42.059 0.124 0.000 0.899 71 L HN 0.114 nan 8.230 nan 0.000 0.433 72 A N -0.444 122.466 122.820 0.150 0.000 1.873 72 A HA -0.201 4.118 4.320 -0.000 0.000 0.215 72 A C 2.063 179.729 177.584 0.137 0.000 1.186 72 A CA 1.693 53.833 52.037 0.172 0.000 0.616 72 A CB -0.788 18.288 19.000 0.128 0.000 0.823 72 A HN 0.579 nan 8.150 nan 0.000 0.442 73 N N 0.658 119.404 118.700 0.076 0.000 2.205 73 N HA -0.171 4.568 4.740 -0.000 0.000 0.186 73 N C 1.536 177.062 175.510 0.027 0.000 1.015 73 N CA 1.168 54.246 53.050 0.048 0.000 0.862 73 N CB -0.651 37.852 38.487 0.026 0.000 0.986 73 N HN 0.610 nan 8.380 nan 0.000 0.429 74 N N 0.012 118.692 118.700 -0.033 0.000 2.289 74 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 74 N C 0.594 175.984 175.510 -0.200 0.000 1.016 74 N CA 1.025 53.980 53.050 -0.159 0.000 0.872 74 N CB 0.062 38.355 38.487 -0.323 0.000 0.973 74 N HN 0.310 nan 8.380 nan 0.000 0.433 75 Y N 0.298 120.684 120.300 0.143 0.000 2.498 75 Y HA 0.278 4.828 4.550 -0.000 0.000 0.259 75 Y C 0.825 176.821 175.900 0.159 0.000 1.086 75 Y CA -0.333 57.853 58.100 0.143 0.000 1.287 75 Y CB 0.037 38.522 38.460 0.041 0.000 1.146 75 Y HN -0.172 nan 8.280 nan 0.000 0.523 76 K N 0.713 121.246 120.400 0.221 0.000 2.524 76 K HA 0.135 4.455 4.320 -0.000 0.000 0.279 76 K C 1.331 177.992 176.600 0.102 0.000 0.993 76 K CA 1.200 57.558 56.287 0.118 0.000 1.030 76 K CB -0.011 32.527 32.500 0.064 0.000 0.891 76 K HN 0.522 nan 8.250 nan 0.000 0.488 77 G N 2.904 111.736 108.800 0.055 0.000 2.196 77 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.268 77 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.268 77 G C -0.252 174.710 174.900 0.103 0.000 0.975 77 G CA 0.920 46.052 45.100 0.053 0.000 0.648 77 G HN 0.608 nan 8.290 nan 0.000 0.538 78 K N 0.021 120.529 120.400 0.180 0.000 2.118 78 K HA 0.477 4.797 4.320 -0.000 0.000 0.254 78 K C 0.194 176.953 176.600 0.264 0.000 0.961 78 K CA -0.833 55.593 56.287 0.232 0.000 0.876 78 K CB 1.530 34.241 32.500 0.352 0.000 1.077 78 K HN 0.105 nan 8.250 nan 0.000 0.440 79 K N 2.304 122.842 120.400 0.230 0.000 2.349 79 K HA 0.137 4.457 4.320 -0.000 0.000 0.288 79 K C -0.417 176.338 176.600 0.258 0.000 1.058 79 K CA -0.327 56.086 56.287 0.209 0.000 0.953 79 K CB 0.349 32.938 32.500 0.149 0.000 0.997 79 K HN 0.479 nan 8.250 nan 0.000 0.477 80 V N -0.167 119.867 119.914 0.200 0.000 3.156 80 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 80 V C -1.235 174.858 176.094 -0.001 0.000 1.234 80 V CA -1.060 61.306 62.300 0.110 0.000 1.065 80 V CB 2.093 33.932 31.823 0.028 0.000 1.088 80 V HN 0.622 nan 8.190 nan 0.000 0.451 81 D N 0.529 120.887 120.400 -0.071 0.000 2.340 81 D HA 0.749 5.388 4.640 -0.000 0.000 0.240 81 D C -0.815 175.367 176.300 -0.196 0.000 1.001 81 D CA -0.044 53.902 54.000 -0.091 0.000 0.888 81 D CB 2.449 43.233 40.800 -0.026 0.000 1.310 81 D HN 0.666 nan 8.370 nan 0.000 0.474 82 I N 0.842 121.294 120.570 -0.196 0.000 2.545 82 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 82 I C -1.216 174.836 176.117 -0.109 0.000 1.040 82 I CA -0.925 60.221 61.300 -0.257 0.000 1.068 82 I CB 2.066 39.808 38.000 -0.430 0.000 1.251 82 I HN 0.143 nan 8.210 nan 0.000 0.424 83 F N 4.359 124.162 119.950 -0.245 0.000 2.787 83 F HA 0.740 5.267 4.527 -0.000 0.000 0.340 83 F C -0.335 175.314 175.800 -0.252 0.000 1.232 83 F CA -0.285 57.586 58.000 -0.214 0.000 1.051 83 F CB 1.576 40.483 39.000 -0.156 0.000 1.330 83 F HN 0.474 nan 8.300 nan 0.000 0.522 84 G N 2.880 111.463 108.800 -0.360 0.000 2.682 84 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 84 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 84 G C -2.190 172.469 174.900 -0.400 0.000 1.425 84 G CA -0.810 44.129 45.100 -0.268 0.000 0.807 84 G HN 0.376 nan 8.290 nan 0.000 0.482 85 V N 2.841 122.611 119.914 -0.240 0.000 2.364 85 V HA 0.458 4.578 4.120 -0.000 0.000 0.272 85 V C -1.730 174.258 176.094 -0.176 0.000 1.036 85 V CA -1.068 61.120 62.300 -0.186 0.000 0.880 85 V CB 1.192 33.032 31.823 0.029 0.000 0.991 85 V HN 0.622 nan 8.190 nan 0.000 0.460 86 P HA 0.533 nan 4.420 nan 0.000 0.283 86 P C -1.657 175.372 177.300 -0.451 0.000 1.271 86 P CA -0.444 62.339 63.100 -0.528 0.000 0.841 86 P CB 1.680 32.828 31.700 -0.919 0.000 1.122 87 Y N -2.174 117.626 120.300 -0.833 0.000 2.625 87 Y HA 0.632 5.182 4.550 -0.000 0.000 0.338 87 Y C -0.501 174.706 175.900 -1.154 0.000 1.123 87 Y CA -0.952 56.701 58.100 -0.746 0.000 1.046 87 Y CB 0.609 38.963 38.460 -0.176 0.000 1.299 87 Y HN 0.148 nan 8.280 nan 0.000 0.464 88 F N -0.930 119.134 119.950 0.191 0.000 2.729 88 F HA 0.246 4.773 4.527 -0.000 0.000 0.304 88 F C -0.003 175.969 175.800 0.286 0.000 1.008 88 F CA -0.578 57.476 58.000 0.089 0.000 1.188 88 F CB -0.046 39.009 39.000 0.092 0.000 0.980 88 F HN 0.475 nan 8.300 nan 0.000 0.627 89 Y N 3.707 124.248 120.300 0.402 0.000 2.496 89 Y HA 0.321 4.871 4.550 -0.000 0.000 0.334 89 Y C 1.314 177.412 175.900 0.330 0.000 1.080 89 Y CA 0.430 58.714 58.100 0.306 0.000 1.355 89 Y CB 0.134 38.746 38.460 0.254 0.000 1.193 89 Y HN 0.418 nan 8.280 nan 0.000 0.523 90 T N 0.324 114.902 114.554 0.041 0.000 5.979 90 T HA -0.283 4.067 4.350 -0.000 0.000 0.273 90 T C 0.135 174.935 174.700 0.167 0.000 2.195 90 T CA 0.505 62.612 62.100 0.012 0.000 3.693 90 T CB -2.477 66.387 68.868 -0.008 0.000 0.944 90 T HN 0.926 nan 8.240 nan 0.000 1.117 91 c N 2.331 121.034 118.600 0.172 0.000 2.555 91 c HA 0.696 5.266 4.570 -0.000 0.000 0.385 91 c C 0.514 174.596 174.090 -0.014 0.000 1.296 91 c CA -0.784 55.541 56.329 -0.007 0.000 1.757 91 c CB -1.566 40.794 42.510 -0.251 0.000 2.445 91 c HN 0.590 nan 8.230 nan 0.000 0.571 92 I N 7.644 128.194 120.570 -0.033 0.000 2.410 92 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 92 I C -0.328 175.666 176.117 -0.204 0.000 1.009 92 I CA -0.180 61.075 61.300 -0.076 0.000 1.111 92 I CB 1.222 39.206 38.000 -0.027 0.000 1.262 92 I HN 0.501 nan 8.210 nan 0.000 0.443 93 I N 8.376 128.799 120.570 -0.246 0.000 2.521 93 I HA 0.283 4.453 4.170 -0.000 0.000 0.277 93 I C -2.211 173.696 176.117 -0.350 0.000 1.054 93 I CA -1.772 59.329 61.300 -0.332 0.000 1.117 93 I CB 1.556 39.448 38.000 -0.181 0.000 1.217 93 I HN 0.291 nan 8.210 nan 0.000 0.469 94 P HA 0.084 nan 4.420 nan 0.000 0.265 94 P C -0.493 176.675 177.300 -0.219 0.000 1.193 94 P CA -0.069 62.809 63.100 -0.370 0.000 0.765 94 P CB 0.869 32.284 31.700 -0.474 0.000 0.823 95 K N 1.398 121.717 120.400 -0.134 0.000 2.276 95 K HA 0.233 4.553 4.320 -0.000 0.000 0.259 95 K C 1.924 178.481 176.600 -0.071 0.000 1.001 95 K CA 0.369 56.605 56.287 -0.084 0.000 0.927 95 K CB -0.069 32.398 32.500 -0.055 0.000 0.969 95 K HN 0.504 nan 8.250 nan 0.000 0.490 96 S N 1.715 117.385 115.700 -0.051 0.000 2.453 96 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 96 S C 1.874 176.456 174.600 -0.029 0.000 1.005 96 S CA 1.451 59.628 58.200 -0.038 0.000 0.949 96 S CB -0.548 62.633 63.200 -0.032 0.000 0.774 96 S HN 0.707 nan 8.310 nan 0.000 0.510 97 E N 0.903 121.086 120.200 -0.028 0.000 1.957 97 E HA 0.454 4.804 4.350 -0.000 0.000 0.214 97 E C -0.141 176.447 176.600 -0.020 0.000 0.922 97 E CA 1.306 57.693 56.400 -0.021 0.000 0.977 97 E CB -2.063 27.625 29.700 -0.020 0.000 0.841 97 E HN 0.963 nan 8.360 nan 0.000 0.583 105 G N 0.086 108.919 108.800 0.055 0.000 2.568 105 G HA2 0.627 4.587 3.960 -0.000 0.000 0.231 105 G HA3 0.627 4.587 3.960 -0.000 0.000 0.231 105 G C 0.469 175.449 174.900 0.134 0.000 1.261 105 G CA 0.723 45.892 45.100 0.115 0.000 0.855 105 G HN 2.628 nan 8.290 nan 0.000 0.576 106 G N -1.441 107.450 108.800 0.151 0.000 2.427 106 G HA2 0.436 4.396 3.960 -0.000 0.000 0.306 106 G HA3 0.436 4.396 3.960 -0.000 0.000 0.306 106 G C -1.379 173.392 174.900 -0.214 0.000 1.280 106 G CA 0.164 45.317 45.100 0.088 0.000 0.837 106 G HN 1.311 nan 8.290 nan 0.000 0.482 107 C N 0.430 119.464 119.300 -0.443 0.000 2.319 107 C HA 0.814 5.274 4.460 -0.000 0.000 0.323 107 C C 0.394 174.988 174.990 -0.660 0.000 1.277 107 C CA -0.421 58.148 59.018 -0.750 0.000 1.517 107 C CB -1.153 26.135 27.740 -0.753 0.000 2.206 107 C HN 0.809 nan 8.230 nan 0.000 0.486 108 c N 6.763 124.791 118.600 -0.953 0.000 2.719 108 c HA 0.945 5.515 4.570 -0.000 0.000 0.327 108 c C -0.087 173.479 174.090 -0.874 0.000 1.238 108 c CA -0.410 55.355 56.329 -0.940 0.000 1.727 108 c CB 1.356 43.107 42.510 -1.266 0.000 2.256 108 c HN 1.044 nan 8.230 nan 0.000 0.489 109 M N 0.253 119.539 119.600 -0.524 0.000 3.012 109 M HA 0.584 5.064 4.480 -0.000 0.000 0.272 109 M C -2.255 173.922 176.300 -0.206 0.000 1.187 109 M CA -0.703 54.471 55.300 -0.209 0.000 0.813 109 M CB 1.432 33.892 32.600 -0.233 0.000 1.626 109 M HN 0.532 nan 8.290 nan 0.000 0.507 110 Y N 0.327 120.680 120.300 0.089 0.000 2.468 110 Y HA 0.697 5.246 4.550 -0.000 0.000 0.342 110 Y C 1.235 177.158 175.900 0.039 0.000 1.021 110 Y CA 0.868 59.027 58.100 0.099 0.000 1.079 110 Y CB 1.917 40.483 38.460 0.178 0.000 1.226 110 Y HN 1.084 nan 8.280 nan 0.000 0.460 111 G N 1.644 110.549 108.800 0.176 0.000 2.684 111 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.342 111 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.342 111 G C 1.154 175.999 174.900 -0.092 0.000 1.316 111 G CA 0.855 45.978 45.100 0.039 0.000 0.994 111 G HN 2.009 nan 8.290 nan 0.000 0.541 112 G N -2.159 106.572 108.800 -0.115 0.000 2.148 112 G HA2 -0.113 3.846 3.960 -0.000 0.000 0.254 112 G HA3 -0.113 3.846 3.960 -0.000 0.000 0.254 112 G C 0.317 175.061 174.900 -0.260 0.000 0.981 112 G CA 1.001 46.007 45.100 -0.157 0.000 0.670 112 G HN 1.309 nan 8.290 nan 0.000 0.528 113 L N 0.813 121.784 121.223 -0.421 0.000 2.334 113 L HA 0.832 5.172 4.340 -0.000 0.000 0.275 113 L C 0.708 177.217 176.870 -0.601 0.000 1.036 113 L CA -0.193 54.265 54.840 -0.637 0.000 0.807 113 L CB 1.971 43.378 42.059 -1.087 0.000 1.231 113 L HN 0.389 nan 8.230 nan 0.000 0.438 114 T N -2.143 112.147 114.554 -0.441 0.000 2.868 114 T HA 0.555 4.905 4.350 -0.000 0.000 0.306 114 T C -0.702 173.869 174.700 -0.216 0.000 1.224 114 T CA -0.744 61.197 62.100 -0.264 0.000 1.012 114 T CB 1.227 70.036 68.868 -0.098 0.000 1.221 114 T HN 0.070 nan 8.240 nan 0.000 0.499 115 F N 2.372 122.412 119.950 0.151 0.000 2.412 115 F HA 0.372 4.899 4.527 -0.000 0.000 0.348 115 F C 1.347 177.192 175.800 0.075 0.000 1.102 115 F CA -0.867 57.211 58.000 0.131 0.000 1.196 115 F CB 0.665 39.739 39.000 0.122 0.000 1.144 115 F HN 0.645 nan 8.300 nan 0.000 0.541 116 N N 1.695 120.554 118.700 0.264 0.000 2.497 116 N HA 0.466 5.205 4.740 -0.000 0.000 0.271 116 N C -0.502 175.091 175.510 0.139 0.000 1.142 116 N CA 0.460 53.603 53.050 0.155 0.000 0.965 116 N CB 0.853 39.416 38.487 0.126 0.000 1.077 116 N HN 0.883 nan 8.380 nan 0.000 0.462 117 S N 1.084 116.844 115.700 0.100 0.000 2.903 117 S HA 0.611 5.080 4.470 -0.000 0.000 0.314 117 S C -0.108 174.525 174.600 0.056 0.000 1.177 117 S CA -0.359 57.887 58.200 0.075 0.000 0.859 117 S CB -0.213 63.032 63.200 0.075 0.000 1.265 117 S HN 0.724 nan 8.310 nan 0.000 0.584 118 S N 1.098 116.825 115.700 0.044 0.000 2.443 118 S HA 0.560 5.029 4.470 -0.000 0.000 0.284 118 S C 0.406 175.027 174.600 0.036 0.000 1.206 118 S CA 0.458 58.679 58.200 0.036 0.000 1.074 118 S CB -1.415 61.802 63.200 0.029 0.000 0.963 118 S HN 1.398 nan 8.310 nan 0.000 0.501 119 E N 1.416 121.638 120.200 0.036 0.000 2.585 119 E HA 0.459 4.809 4.350 -0.000 0.000 0.252 119 E C 0.253 176.870 176.600 0.029 0.000 0.981 119 E CA 0.488 56.908 56.400 0.034 0.000 0.943 119 E CB -1.104 28.616 29.700 0.034 0.000 0.923 119 E HN 1.849 nan 8.360 nan 0.000 0.486 123 D N 1.995 122.405 120.400 0.016 0.000 2.357 123 D HA 0.410 5.049 4.640 -0.000 0.000 0.242 123 D C -0.164 176.139 176.300 0.007 0.000 1.153 123 D CA 0.310 54.319 54.000 0.014 0.000 0.918 123 D CB 0.897 41.709 40.800 0.020 0.000 1.181 123 D HN 0.389 nan 8.370 nan 0.000 0.435 124 K N 1.290 121.691 120.400 0.001 0.000 2.207 124 K HA 0.527 4.847 4.320 -0.000 0.000 0.255 124 K C -0.865 175.726 176.600 -0.015 0.000 0.941 124 K CA -0.862 55.421 56.287 -0.007 0.000 0.825 124 K CB 1.395 33.889 32.500 -0.009 0.000 1.119 124 K HN 0.203 nan 8.250 nan 0.000 0.430 125 L N 2.566 123.774 121.223 -0.025 0.000 2.334 125 L HA 0.560 4.899 4.340 -0.000 0.000 0.276 125 L C -0.222 176.608 176.870 -0.066 0.000 1.014 125 L CA -0.390 54.426 54.840 -0.040 0.000 0.815 125 L CB 1.230 43.267 42.059 -0.037 0.000 1.268 125 L HN 0.505 nan 8.230 nan 0.000 0.428 126 I N 1.167 121.678 120.570 -0.099 0.000 2.498 126 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 126 I C -0.397 175.581 176.117 -0.232 0.000 1.032 126 I CA -0.431 60.786 61.300 -0.139 0.000 1.073 126 I CB 2.187 40.114 38.000 -0.122 0.000 1.251 126 I HN 0.470 nan 8.210 nan 0.000 0.426 127 T N 5.517 119.923 114.554 -0.247 0.000 2.727 127 T HA 0.292 4.642 4.350 -0.000 0.000 0.298 127 T C 0.009 174.440 174.700 -0.448 0.000 0.942 127 T CA -0.370 61.527 62.100 -0.338 0.000 0.997 127 T CB 0.698 69.421 68.868 -0.241 0.000 0.917 127 T HN 0.164 nan 8.240 nan 0.000 0.487 128 V N 5.389 124.858 119.914 -0.742 0.000 2.488 128 V HA 0.175 4.295 4.120 -0.000 0.000 0.277 128 V C 0.382 176.092 176.094 -0.640 0.000 1.046 128 V CA -0.659 61.160 62.300 -0.801 0.000 0.986 128 V CB 0.937 31.974 31.823 -1.309 0.000 0.989 128 V HN 0.709 nan 8.190 nan 0.000 0.475 129 Q N 3.740 123.266 119.800 -0.458 0.000 2.279 129 Q HA 0.476 4.816 4.340 -0.000 0.000 0.256 129 Q C -0.645 175.114 176.000 -0.402 0.000 0.937 129 Q CA -0.230 55.348 55.803 -0.375 0.000 0.933 129 Q CB 1.935 30.472 28.738 -0.335 0.000 1.189 129 Q HN 0.552 nan 8.270 nan 0.000 0.417 130 V N 2.438 122.172 119.914 -0.300 0.000 2.495 130 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 130 V C -0.150 175.761 176.094 -0.305 0.000 1.031 130 V CA -0.543 61.578 62.300 -0.298 0.000 0.871 130 V CB 2.154 33.917 31.823 -0.099 0.000 0.988 130 V HN 0.720 nan 8.190 nan 0.000 0.432 131 T N 5.853 120.158 114.554 -0.416 0.000 2.879 131 T HA 0.643 4.993 4.350 -0.000 0.000 0.290 131 T C -0.516 174.090 174.700 -0.156 0.000 0.993 131 T CA -0.201 61.740 62.100 -0.264 0.000 0.975 131 T CB 1.109 69.806 68.868 -0.286 0.000 0.981 131 T HN 0.400 nan 8.240 nan 0.000 0.439 132 I N 2.403 122.941 120.570 -0.053 0.000 2.378 132 I HA 0.281 4.451 4.170 -0.000 0.000 0.291 132 I C -0.065 176.084 176.117 0.053 0.000 0.992 132 I CA -0.737 60.569 61.300 0.010 0.000 1.154 132 I CB 1.298 39.348 38.000 0.083 0.000 1.315 132 I HN 0.632 nan 8.210 nan 0.000 0.448 133 D N 4.758 125.202 120.400 0.073 0.000 2.733 133 D HA -0.243 4.397 4.640 -0.000 0.000 0.232 133 D C 0.426 176.761 176.300 0.059 0.000 1.161 133 D CA 1.020 55.063 54.000 0.071 0.000 0.653 133 D CB -1.075 39.768 40.800 0.071 0.000 1.052 133 D HN 0.839 nan 8.370 nan 0.000 0.424 134 N N -3.375 115.368 118.700 0.072 0.000 2.650 134 N HA -0.347 4.392 4.740 -0.000 0.000 0.249 134 N C 1.391 176.926 175.510 0.041 0.000 1.155 134 N CA 2.105 55.196 53.050 0.068 0.000 0.747 134 N CB -1.164 37.358 38.487 0.058 0.000 1.132 134 N HN 0.740 nan 8.380 nan 0.000 0.564 135 R N -0.066 120.455 120.500 0.034 0.000 2.144 135 R HA 0.276 4.616 4.340 -0.000 0.000 0.195 135 R C 0.798 177.108 176.300 0.018 0.000 1.077 135 R CA 0.936 57.051 56.100 0.025 0.000 1.120 135 R CB -0.165 30.151 30.300 0.027 0.000 1.060 135 R HN 0.452 nan 8.270 nan 0.000 0.520 136 Q N 0.929 120.741 119.800 0.020 0.000 2.241 136 Q HA 0.585 4.925 4.340 -0.000 0.000 0.254 136 Q C -1.077 174.919 176.000 -0.008 0.000 0.917 136 Q CA -0.577 55.234 55.803 0.014 0.000 0.919 136 Q CB 2.163 30.921 28.738 0.033 0.000 1.237 136 Q HN 0.344 nan 8.270 nan 0.000 0.434 137 S N 2.268 117.958 115.700 -0.016 0.000 2.472 137 S HA 0.678 5.147 4.470 -0.000 0.000 0.303 137 S C -0.886 173.697 174.600 -0.027 0.000 1.099 137 S CA -0.570 57.603 58.200 -0.045 0.000 1.077 137 S CB 0.661 63.831 63.200 -0.051 0.000 1.031 137 S HN 0.315 nan 8.310 nan 0.000 0.487 138 L N 1.232 122.430 121.223 -0.042 0.000 2.341 138 L HA 0.970 5.309 4.340 -0.000 0.000 0.254 138 L C 0.280 177.124 176.870 -0.044 0.000 1.040 138 L CA -0.394 54.445 54.840 -0.001 0.000 0.837 138 L CB 1.715 43.813 42.059 0.064 0.000 1.425 138 L HN 0.825 nan 8.230 nan 0.000 0.414 139 G N -0.130 108.654 108.800 -0.026 0.000 2.703 139 G HA2 0.706 4.665 3.960 -0.000 0.000 0.294 139 G HA3 0.706 4.665 3.960 -0.000 0.000 0.294 139 G C -1.947 172.882 174.900 -0.119 0.000 1.451 139 G CA -0.453 44.576 45.100 -0.118 0.000 0.869 139 G HN 0.602 nan 8.290 nan 0.000 0.516 140 F N -1.099 118.526 119.950 -0.542 0.000 2.745 140 F HA 0.890 5.417 4.527 -0.000 0.000 0.316 140 F C -0.335 175.174 175.800 -0.484 0.000 1.155 140 F CA -1.105 56.480 58.000 -0.692 0.000 0.937 140 F CB 1.379 39.371 39.000 -1.681 0.000 1.361 140 F HN 0.699 nan 8.300 nan 0.000 0.472 141 T N 0.462 114.834 114.554 -0.303 0.000 2.887 141 T HA 0.838 5.188 4.350 -0.000 0.000 0.288 141 T C -0.539 174.092 174.700 -0.115 0.000 1.021 141 T CA -0.618 61.320 62.100 -0.269 0.000 1.000 141 T CB 1.846 70.636 68.868 -0.131 0.000 1.034 141 T HN 1.056 nan 8.240 nan 0.000 0.467 142 I N -0.752 119.745 120.570 -0.123 0.000 2.957 142 I HA 0.898 5.068 4.170 -0.000 0.000 0.310 142 I C -0.490 175.625 176.117 -0.003 0.000 1.063 142 I CA -1.130 60.175 61.300 0.009 0.000 1.033 142 I CB 2.593 40.608 38.000 0.025 0.000 1.230 142 I HN 0.891 nan 8.210 nan 0.000 0.447 143 T N -0.512 114.063 114.554 0.034 0.000 2.903 143 T HA 0.716 5.065 4.350 -0.000 0.000 0.299 143 T C -0.587 174.116 174.700 0.005 0.000 1.093 143 T CA -0.689 61.421 62.100 0.016 0.000 1.002 143 T CB 1.948 70.837 68.868 0.035 0.000 1.127 143 T HN 0.984 nan 8.240 nan 0.000 0.488 144 T N 0.468 115.015 114.554 -0.011 0.000 2.942 144 T HA 0.371 4.721 4.350 -0.000 0.000 0.327 144 T C 0.093 174.787 174.700 -0.009 0.000 1.360 144 T CA -0.683 61.398 62.100 -0.031 0.000 1.055 144 T CB 1.834 70.654 68.868 -0.081 0.000 1.261 144 T HN 0.744 nan 8.240 nan 0.000 0.485 145 N N 2.231 120.932 118.700 0.002 0.000 2.422 145 N HA 0.065 4.805 4.740 -0.000 0.000 0.181 145 N C -0.091 175.425 175.510 0.010 0.000 1.080 145 N CA 0.287 53.345 53.050 0.013 0.000 0.893 145 N CB 0.237 38.739 38.487 0.026 0.000 0.973 145 N HN 0.541 nan 8.380 nan 0.000 0.456 146 K N 1.394 121.793 120.400 -0.002 0.000 2.322 146 K HA 0.114 4.434 4.320 -0.000 0.000 0.283 146 K C 0.450 177.054 176.600 0.006 0.000 1.042 146 K CA -0.473 55.816 56.287 0.003 0.000 0.958 146 K CB 0.864 33.356 32.500 -0.014 0.000 0.984 146 K HN 0.053 nan 8.250 nan 0.000 0.473 147 N N 1.955 120.667 118.700 0.021 0.000 2.207 147 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 147 N C 0.145 175.672 175.510 0.028 0.000 1.020 147 N CA 1.199 54.263 53.050 0.024 0.000 0.858 147 N CB 0.196 38.702 38.487 0.031 0.000 0.991 147 N HN 0.492 nan 8.380 nan 0.000 0.427 148 M N 1.062 120.685 119.600 0.038 0.000 2.066 148 M HA 0.307 4.787 4.480 -0.000 0.000 0.340 148 M C -0.866 175.445 176.300 0.019 0.000 1.053 148 M CA -0.363 54.963 55.300 0.044 0.000 0.983 148 M CB 2.528 35.175 32.600 0.079 0.000 1.520 148 M HN -0.272 nan 8.290 nan 0.000 0.428 149 V N 3.535 123.449 119.914 0.000 0.000 2.823 149 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 149 V C 0.052 176.122 176.094 -0.041 0.000 1.072 149 V CA -0.394 61.883 62.300 -0.038 0.000 0.937 149 V CB 2.567 34.355 31.823 -0.058 0.000 1.013 149 V HN 0.931 nan 8.190 nan 0.000 0.430 150 T N 4.139 118.651 114.554 -0.070 0.000 2.898 150 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 150 T C 1.267 175.931 174.700 -0.060 0.000 1.049 150 T CA -0.452 61.612 62.100 -0.059 0.000 1.095 150 T CB 0.747 69.570 68.868 -0.075 0.000 0.976 150 T HN 0.462 nan 8.240 nan 0.000 0.539 151 I N 1.190 121.732 120.570 -0.047 0.000 2.361 151 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 151 I C 2.620 178.740 176.117 0.005 0.000 1.133 151 I CA 1.408 62.636 61.300 -0.121 0.000 1.413 151 I CB -1.262 36.665 38.000 -0.121 0.000 1.073 151 I HN 0.896 nan 8.210 nan 0.000 0.424 152 Q N 0.777 120.568 119.800 -0.015 0.000 2.050 152 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 152 Q C 2.183 178.159 176.000 -0.041 0.000 0.980 152 Q CA 1.951 57.619 55.803 -0.224 0.000 0.840 152 Q CB -0.014 28.410 28.738 -0.523 0.000 0.898 152 Q HN 0.518 nan 8.270 nan 0.000 0.424 153 E N 0.041 120.185 120.200 -0.093 0.000 2.058 153 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 153 E C 2.085 178.621 176.600 -0.106 0.000 0.997 153 E CA 1.343 57.530 56.400 -0.355 0.000 0.801 153 E CB -0.142 29.104 29.700 -0.757 0.000 0.746 153 E HN 0.430 nan 8.360 nan 0.000 0.450 154 L N 0.690 121.913 121.223 0.001 0.000 2.046 154 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 154 L C 2.477 179.542 176.870 0.325 0.000 1.077 154 L CA 1.378 56.310 54.840 0.154 0.000 0.747 154 L CB -0.537 41.662 42.059 0.233 0.000 0.896 154 L HN 0.240 nan 8.230 nan 0.000 0.432 155 D N -0.504 120.151 120.400 0.426 0.000 2.097 155 D HA -0.256 4.384 4.640 -0.000 0.000 0.197 155 D C 2.060 178.636 176.300 0.460 0.000 0.984 155 D CA 1.205 55.531 54.000 0.544 0.000 0.826 155 D CB -0.100 41.110 40.800 0.684 0.000 0.973 155 D HN 0.305 nan 8.370 nan 0.000 0.460 156 Y N 1.352 121.896 120.300 0.408 0.000 2.097 156 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 156 Y C 2.107 178.297 175.900 0.484 0.000 1.152 156 Y CA 2.061 60.489 58.100 0.547 0.000 1.136 156 Y CB -0.146 38.624 38.460 0.517 0.000 0.975 156 Y HN -0.129 nan 8.280 nan 0.000 0.498 157 K N 0.146 120.787 120.400 0.401 0.000 2.103 157 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 157 K C 2.354 179.153 176.600 0.332 0.000 1.048 157 K CA 1.245 57.721 56.287 0.314 0.000 0.930 157 K CB -0.420 32.254 32.500 0.291 0.000 0.716 157 K HN 0.457 nan 8.250 nan 0.000 0.444 158 A N 1.653 124.666 122.820 0.322 0.000 1.855 158 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 158 A C 2.038 179.803 177.584 0.302 0.000 1.191 158 A CA 1.320 53.602 52.037 0.409 0.000 0.613 158 A CB -0.398 18.759 19.000 0.262 0.000 0.829 158 A HN 0.188 nan 8.150 nan 0.000 0.442 159 R N -1.577 119.005 120.500 0.136 0.000 2.120 159 R HA -0.150 4.189 4.340 -0.000 0.000 0.234 159 R C 2.177 178.503 176.300 0.044 0.000 1.123 159 R CA 1.505 57.596 56.100 -0.014 0.000 0.975 159 R CB -0.571 29.532 30.300 -0.328 0.000 0.866 159 R HN 0.820 nan 8.270 nan 0.000 0.446 160 H N -0.208 118.840 119.070 -0.037 0.000 2.321 160 H HA -0.203 4.353 4.556 -0.000 0.000 0.300 160 H C 1.876 177.212 175.328 0.013 0.000 1.087 160 H CA 2.070 58.083 56.048 -0.060 0.000 1.319 160 H CB -0.310 29.302 29.762 -0.249 0.000 1.379 160 H HN 0.314 nan 8.280 nan 0.000 0.501 161 W N 0.741 121.955 121.300 -0.142 0.000 2.355 161 W HA -0.152 4.508 4.660 -0.000 0.000 0.309 161 W C 1.877 178.132 176.519 -0.440 0.000 1.206 161 W CA 1.749 58.901 57.345 -0.322 0.000 1.284 161 W CB -0.338 28.854 29.460 -0.447 0.000 1.145 161 W HN 0.226 nan 8.180 nan 0.000 0.502 162 L N -0.119 121.067 121.223 -0.061 0.000 2.191 162 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 162 L C 2.331 179.064 176.870 -0.229 0.000 1.103 162 L CA 1.622 56.381 54.840 -0.136 0.000 0.769 162 L CB -1.100 40.923 42.059 -0.059 0.000 0.908 162 L HN -0.039 nan 8.230 nan 0.000 0.438 163 T N -0.865 113.566 114.554 -0.205 0.000 2.809 163 T HA -0.176 4.174 4.350 -0.000 0.000 0.260 163 T C 1.929 176.499 174.700 -0.216 0.000 1.039 163 T CA 1.185 63.203 62.100 -0.138 0.000 1.141 163 T CB 0.008 68.893 68.868 0.028 0.000 0.869 163 T HN 0.238 nan 8.240 nan 0.000 0.437 164 K N 0.666 120.846 120.400 -0.366 0.000 2.103 164 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 164 K C 2.005 178.332 176.600 -0.456 0.000 1.052 164 K CA 1.097 57.148 56.287 -0.392 0.000 0.945 164 K CB 0.176 32.381 32.500 -0.492 0.000 0.722 164 K HN 0.148 nan 8.250 nan 0.000 0.443 165 E N 0.025 119.793 120.200 -0.721 0.000 2.251 165 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 165 E C 0.910 177.203 176.600 -0.511 0.000 0.964 165 E CA 0.603 56.525 56.400 -0.797 0.000 0.868 165 E CB 0.571 29.294 29.700 -1.627 0.000 0.828 165 E HN 0.196 nan 8.360 nan 0.000 0.481 166 K N 0.670 120.836 120.400 -0.389 0.000 2.438 166 K HA 0.185 4.504 4.320 -0.000 0.000 0.205 166 K C -0.295 176.298 176.600 -0.011 0.000 1.033 166 K CA -0.183 56.036 56.287 -0.113 0.000 1.089 166 K CB 1.058 33.592 32.500 0.057 0.000 0.857 166 K HN -0.039 nan 8.250 nan 0.000 0.522 167 K N 0.956 121.305 120.400 -0.084 0.000 3.071 167 K HA -0.198 4.122 4.320 -0.000 0.000 0.265 167 K C 0.974 177.597 176.600 0.039 0.000 1.060 167 K CA 0.183 56.445 56.287 -0.042 0.000 0.767 167 K CB -1.504 30.944 32.500 -0.088 0.000 1.241 167 K HN 0.084 nan 8.250 nan 0.000 0.486 168 L N 0.041 121.276 121.223 0.020 0.000 2.013 168 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 168 L C 0.410 177.155 176.870 -0.208 0.000 1.073 168 L CA 1.894 56.684 54.840 -0.083 0.000 0.753 168 L CB -0.019 41.760 42.059 -0.466 0.000 0.890 168 L HN 0.254 nan 8.230 nan 0.000 0.432 169 Y N -0.331 120.067 120.300 0.162 0.000 2.391 169 Y HA 0.592 5.142 4.550 -0.000 0.000 0.341 169 Y C 0.091 176.049 175.900 0.097 0.000 0.965 169 Y CA -1.336 56.855 58.100 0.152 0.000 1.067 169 Y CB 1.217 39.735 38.460 0.097 0.000 1.199 169 Y HN 0.101 nan 8.280 nan 0.000 0.450 170 E N 1.348 121.694 120.200 0.243 0.000 2.355 170 E HA 0.267 4.616 4.350 -0.000 0.000 0.261 170 E C -0.042 176.662 176.600 0.174 0.000 0.943 170 E CA -0.868 55.635 56.400 0.172 0.000 0.806 170 E CB 1.650 31.422 29.700 0.120 0.000 1.286 170 E HN 0.566 nan 8.360 nan 0.000 0.424 171 F N 1.093 121.079 119.950 0.060 0.000 2.134 171 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 171 F C 1.490 177.321 175.800 0.051 0.000 1.097 171 F CA 1.920 59.946 58.000 0.044 0.000 1.264 171 F CB 0.355 39.368 39.000 0.021 0.000 1.001 171 F HN 0.429 nan 8.300 nan 0.000 0.479 172 D N -0.512 120.014 120.400 0.209 0.000 2.501 172 D HA 0.324 4.964 4.640 -0.000 0.000 0.224 172 D C 0.292 176.647 176.300 0.091 0.000 1.202 172 D CA 0.648 54.725 54.000 0.127 0.000 0.829 172 D CB 0.292 41.203 40.800 0.186 0.000 1.023 172 D HN 0.377 nan 8.370 nan 0.000 0.499 173 G N -1.014 107.850 108.800 0.106 0.000 2.498 173 G HA2 0.412 4.372 3.960 -0.000 0.000 0.181 173 G HA3 0.412 4.372 3.960 -0.000 0.000 0.181 173 G C -1.338 173.644 174.900 0.136 0.000 1.169 173 G CA 0.035 45.194 45.100 0.099 0.000 0.992 173 G HN 0.170 nan 8.290 nan 0.000 0.490 174 S N -2.113 113.630 115.700 0.072 0.000 2.587 174 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 174 S C 0.593 175.150 174.600 -0.072 0.000 1.154 174 S CA 0.846 59.099 58.200 0.090 0.000 0.824 174 S CB 1.113 64.445 63.200 0.220 0.000 1.118 174 S HN 2.036 nan 8.310 nan 0.000 0.462 175 A N 1.076 123.761 122.820 -0.224 0.000 2.238 175 A HA 0.500 4.820 4.320 -0.000 0.000 0.208 175 A C -0.068 177.012 177.584 -0.839 0.000 1.177 175 A CA 0.419 52.125 52.037 -0.551 0.000 0.804 175 A CB -0.522 18.036 19.000 -0.737 0.000 0.823 175 A HN 0.540 nan 8.150 nan 0.000 0.482 176 F N -2.782 117.178 119.950 0.016 0.000 2.679 176 F HA 0.566 5.093 4.527 -0.000 0.000 0.341 176 F C 1.203 176.949 175.800 -0.090 0.000 1.095 176 F CA -0.630 57.377 58.000 0.011 0.000 1.004 176 F CB 1.252 40.304 39.000 0.087 0.000 1.388 176 F HN 0.018 nan 8.300 nan 0.000 0.505 177 E N 0.188 120.463 120.200 0.124 0.000 2.290 177 E HA 0.190 4.540 4.350 -0.000 0.000 0.199 177 E C -0.337 176.136 176.600 -0.212 0.000 0.912 177 E CA 0.601 56.983 56.400 -0.030 0.000 0.924 177 E CB 0.539 30.308 29.700 0.114 0.000 0.901 177 E HN 0.551 nan 8.360 nan 0.000 0.487 178 S N -2.048 113.622 115.700 -0.050 0.000 2.643 178 S HA 0.863 5.332 4.470 -0.000 0.000 0.270 178 S C -0.081 174.747 174.600 0.380 0.000 1.166 178 S CA -0.542 57.709 58.200 0.085 0.000 0.815 178 S CB 1.486 64.760 63.200 0.124 0.000 1.139 178 S HN 0.471 nan 8.310 nan 0.000 0.472 179 G N -0.218 108.898 108.800 0.526 0.000 2.325 179 G HA2 0.562 4.522 3.960 -0.000 0.000 0.297 179 G HA3 0.562 4.522 3.960 -0.000 0.000 0.297 179 G C -1.937 173.214 174.900 0.419 0.000 1.448 179 G CA -0.135 45.190 45.100 0.374 0.000 0.838 179 G HN 1.983 nan 8.290 nan 0.000 0.579 180 Y N -1.442 118.944 120.300 0.143 0.000 2.638 180 Y HA 0.832 5.382 4.550 -0.000 0.000 0.335 180 Y C -1.248 174.754 175.900 0.169 0.000 1.155 180 Y CA -1.762 56.453 58.100 0.191 0.000 1.046 180 Y CB 1.538 40.099 38.460 0.170 0.000 1.303 180 Y HN 0.775 nan 8.280 nan 0.000 0.460 181 I N 2.764 123.512 120.570 0.296 0.000 2.404 181 I HA 0.511 4.681 4.170 -0.000 0.000 0.293 181 I C -1.184 175.018 176.117 0.141 0.000 0.992 181 I CA -0.912 60.422 61.300 0.056 0.000 1.149 181 I CB 1.367 39.397 38.000 0.050 0.000 1.315 181 I HN 0.816 nan 8.210 nan 0.000 0.446 182 K N 6.992 127.348 120.400 -0.074 0.000 2.292 182 K HA 0.488 4.808 4.320 -0.000 0.000 0.257 182 K C -1.874 174.470 176.600 -0.426 0.000 0.940 182 K CA -0.488 55.784 56.287 -0.026 0.000 0.811 182 K CB 1.237 33.869 32.500 0.220 0.000 1.120 182 K HN 0.446 nan 8.250 nan 0.000 0.428 183 F N 1.345 121.034 119.950 -0.435 0.000 2.469 183 F HA 0.368 4.894 4.527 -0.000 0.000 0.332 183 F C 0.053 175.581 175.800 -0.452 0.000 1.103 183 F CA -0.507 57.176 58.000 -0.528 0.000 0.979 183 F CB 2.477 40.942 39.000 -0.892 0.000 1.137 183 F HN 0.310 nan 8.300 nan 0.000 0.463 184 T N 2.451 116.960 114.554 -0.077 0.000 2.890 184 T HA 0.287 4.637 4.350 -0.000 0.000 0.295 184 T C -0.478 174.238 174.700 0.026 0.000 0.993 184 T CA -0.828 61.257 62.100 -0.026 0.000 0.979 184 T CB 1.095 69.951 68.868 -0.021 0.000 0.967 184 T HN 0.492 nan 8.240 nan 0.000 0.441 185 E N 1.329 121.569 120.200 0.067 0.000 2.312 185 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 185 E C 1.653 178.284 176.600 0.052 0.000 1.122 185 E CA -0.590 55.857 56.400 0.079 0.000 0.922 185 E CB 0.559 30.330 29.700 0.118 0.000 1.109 185 E HN 0.567 nan 8.360 nan 0.000 0.442 186 K N 1.285 121.712 120.400 0.045 0.000 2.089 186 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 186 K C 1.250 177.869 176.600 0.031 0.000 1.048 186 K CA 2.367 58.673 56.287 0.031 0.000 0.926 186 K CB -1.335 31.182 32.500 0.028 0.000 0.714 186 K HN 0.662 nan 8.250 nan 0.000 0.448 187 N N -0.421 118.302 118.700 0.040 0.000 2.466 187 N HA 0.105 4.845 4.740 -0.000 0.000 0.211 187 N C 0.575 176.108 175.510 0.039 0.000 1.256 187 N CA 1.215 54.287 53.050 0.036 0.000 0.840 187 N CB -1.173 37.338 38.487 0.039 0.000 1.079 187 N HN 0.854 nan 8.380 nan 0.000 0.466 188 N N -1.833 116.889 118.700 0.038 0.000 2.815 188 N HA -0.248 4.491 4.740 -0.000 0.000 0.247 188 N C 0.453 175.994 175.510 0.051 0.000 1.030 188 N CA 1.586 54.658 53.050 0.036 0.000 0.881 188 N CB -2.718 35.785 38.487 0.027 0.000 1.134 188 N HN 0.857 nan 8.380 nan 0.000 0.582 189 T N -2.064 112.532 114.554 0.071 0.000 2.910 189 T HA 0.644 4.993 4.350 -0.000 0.000 0.293 189 T C 0.343 175.121 174.700 0.131 0.000 1.015 189 T CA 0.357 62.517 62.100 0.100 0.000 1.094 189 T CB 1.588 70.523 68.868 0.112 0.000 0.968 189 T HN 1.815 nan 8.240 nan 0.000 0.521 190 S N 1.088 116.883 115.700 0.157 0.000 2.579 190 S HA 0.865 5.335 4.470 -0.000 0.000 0.272 190 S C -1.165 173.587 174.600 0.254 0.000 1.141 190 S CA -1.147 57.130 58.200 0.128 0.000 0.843 190 S CB 1.401 64.633 63.200 0.054 0.000 1.122 190 S HN 1.170 nan 8.310 nan 0.000 0.468 191 F N -1.812 118.188 119.950 0.084 0.000 2.686 191 F HA 0.920 5.447 4.527 -0.000 0.000 0.311 191 F C -1.362 174.477 175.800 0.066 0.000 1.128 191 F CA -1.280 56.717 58.000 -0.007 0.000 0.946 191 F CB 0.761 39.658 39.000 -0.172 0.000 1.336 191 F HN 0.928 nan 8.300 nan 0.000 0.457 192 W N 0.195 121.499 121.300 0.008 0.000 3.032 192 W HA 0.816 5.476 4.660 -0.000 0.000 0.341 192 W C -2.645 173.881 176.519 0.011 0.000 1.202 192 W CA -2.109 55.222 57.345 -0.025 0.000 1.132 192 W CB 1.215 30.742 29.460 0.113 0.000 1.465 192 W HN 0.632 nan 8.180 nan 0.000 0.576 193 F N 1.437 121.729 119.950 0.570 0.000 2.547 193 F HA 0.126 4.653 4.527 -0.000 0.000 0.316 193 F C 0.356 176.466 175.800 0.517 0.000 1.121 193 F CA -1.019 57.171 58.000 0.317 0.000 0.911 193 F CB 1.992 41.125 39.000 0.222 0.000 1.179 193 F HN 0.142 nan 8.300 nan 0.000 0.443 194 D N 3.653 124.434 120.400 0.635 0.000 2.390 194 D HA 0.119 4.758 4.640 -0.000 0.000 0.249 194 D C 0.750 177.246 176.300 0.327 0.000 1.144 194 D CA 0.204 54.538 54.000 0.556 0.000 0.880 194 D CB 1.362 42.441 40.800 0.465 0.000 1.182 194 D HN 0.576 nan 8.370 nan 0.000 0.451 195 L N 3.237 124.608 121.223 0.246 0.000 2.478 195 L HA 0.049 4.389 4.340 -0.000 0.000 0.223 195 L C 0.345 177.106 176.870 -0.181 0.000 1.140 195 L CA 0.398 55.205 54.840 -0.055 0.000 0.842 195 L CB -0.162 41.675 42.059 -0.371 0.000 0.953 195 L HN 0.265 nan 8.230 nan 0.000 0.452 196 F N -0.453 119.717 119.950 0.366 0.000 2.538 196 F HA 0.477 5.003 4.527 -0.000 0.000 0.325 196 F C -2.079 173.893 175.800 0.288 0.000 1.066 196 F CA -2.871 55.331 58.000 0.336 0.000 0.946 196 F CB 0.787 39.929 39.000 0.237 0.000 1.199 196 F HN -0.311 nan 8.300 nan 0.000 0.473 197 P HA 0.200 nan 4.420 nan 0.000 0.275 197 P C -0.739 176.632 177.300 0.117 0.000 1.228 197 P CA -0.439 62.779 63.100 0.195 0.000 0.786 197 P CB 0.564 32.120 31.700 -0.241 0.000 0.927 198 K N 3.018 123.526 120.400 0.179 0.000 2.436 198 K HA -0.032 4.288 4.320 -0.000 0.000 0.275 198 K C 1.444 178.202 176.600 0.264 0.000 0.999 198 K CA 0.483 56.880 56.287 0.183 0.000 0.980 198 K CB -0.709 31.873 32.500 0.137 0.000 0.919 198 K HN 0.663 nan 8.250 nan 0.000 0.484 199 K N 0.378 120.933 120.400 0.259 0.000 2.281 199 K HA -0.198 4.122 4.320 -0.000 0.000 0.203 199 K C 0.906 177.652 176.600 0.243 0.000 1.046 199 K CA 1.953 58.425 56.287 0.308 0.000 0.938 199 K CB 0.208 32.822 32.500 0.190 0.000 0.737 199 K HN 0.685 nan 8.250 nan 0.000 0.458 200 E N 0.743 121.053 120.200 0.185 0.000 2.427 200 E HA 0.001 4.351 4.350 -0.000 0.000 0.196 200 E C 0.014 176.697 176.600 0.139 0.000 1.028 200 E CA 0.172 56.648 56.400 0.126 0.000 0.864 200 E CB 0.086 29.837 29.700 0.085 0.000 0.813 200 E HN 0.122 nan 8.360 nan 0.000 0.514 201 L N 1.468 122.832 121.223 0.235 0.000 2.382 201 L HA 0.132 4.472 4.340 -0.000 0.000 0.259 201 L C -1.110 175.933 176.870 0.288 0.000 1.291 201 L CA -0.094 54.883 54.840 0.230 0.000 1.176 201 L CB -0.148 42.053 42.059 0.235 0.000 1.373 201 L HN -0.224 nan 8.230 nan 0.000 0.426 202 V N 4.426 124.417 119.914 0.129 0.000 2.567 202 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 202 V C -1.743 174.385 176.094 0.057 0.000 1.047 202 V CA -1.186 61.154 62.300 0.067 0.000 0.880 202 V CB 1.663 33.459 31.823 -0.045 0.000 1.009 202 V HN 0.526 nan 8.190 nan 0.000 0.429 203 P HA 0.227 nan 4.420 nan 0.000 0.271 203 P C -0.564 176.852 177.300 0.194 0.000 1.244 203 P CA -0.384 62.797 63.100 0.135 0.000 0.793 203 P CB 0.732 32.532 31.700 0.167 0.000 0.984 204 F N 1.237 121.252 119.950 0.108 0.000 2.541 204 F HA 0.176 4.703 4.527 -0.000 0.000 0.378 204 F C -0.305 175.556 175.800 0.101 0.000 1.068 204 F CA -0.210 57.847 58.000 0.095 0.000 1.199 204 F CB 0.270 39.299 39.000 0.048 0.000 1.091 204 F HN -0.042 nan 8.300 nan 0.000 0.555 205 V N 10.141 129.664 119.914 -0.653 0.000 2.313 205 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 205 V C -1.402 174.061 176.094 -1.052 0.000 1.017 205 V CA -1.267 60.611 62.300 -0.703 0.000 0.823 205 V CB 1.084 32.466 31.823 -0.735 0.000 1.010 205 V HN 0.675 nan 8.190 nan 0.000 0.443 206 P HA -0.217 nan 4.420 nan 0.000 0.216 206 P C 1.295 178.212 177.300 -0.639 0.000 1.150 206 P CA 1.653 64.307 63.100 -0.745 0.000 0.843 206 P CB -0.010 31.327 31.700 -0.605 0.000 0.787 207 Y N -0.416 119.550 120.300 -0.557 0.000 2.632 207 Y HA 0.171 4.720 4.550 -0.000 0.000 0.301 207 Y C 1.535 177.323 175.900 -0.186 0.000 1.172 207 Y CA 0.138 58.111 58.100 -0.212 0.000 1.328 207 Y CB -1.120 37.314 38.460 -0.044 0.000 1.016 207 Y HN -0.111 nan 8.280 nan 0.000 0.529 208 K N -1.294 118.845 120.400 -0.435 0.000 2.374 208 K HA 0.141 4.461 4.320 -0.000 0.000 0.202 208 K C 0.479 176.937 176.600 -0.237 0.000 1.040 208 K CA 0.084 56.186 56.287 -0.309 0.000 1.085 208 K CB 0.106 32.380 32.500 -0.377 0.000 0.873 208 K HN 0.356 nan 8.250 nan 0.000 0.539 209 F N 0.340 120.045 119.950 -0.408 0.000 2.532 209 F HA 0.199 4.726 4.527 -0.000 0.000 0.278 209 F C 1.301 176.918 175.800 -0.304 0.000 0.975 209 F CA 0.205 58.036 58.000 -0.280 0.000 1.292 209 F CB 0.381 39.293 39.000 -0.145 0.000 1.112 209 F HN -0.223 nan 8.300 nan 0.000 0.703 210 L N 1.590 122.752 121.223 -0.102 0.000 2.478 210 L HA -0.095 4.245 4.340 -0.000 0.000 0.223 210 L C 1.670 178.159 176.870 -0.636 0.000 1.140 210 L CA 0.563 55.300 54.840 -0.171 0.000 0.842 210 L CB -0.854 41.384 42.059 0.297 0.000 0.953 210 L HN 0.315 nan 8.230 nan 0.000 0.452 211 N N 2.049 120.187 118.700 -0.938 0.000 2.513 211 N HA -0.231 4.509 4.740 -0.000 0.000 0.187 211 N C 1.556 176.601 175.510 -0.774 0.000 1.056 211 N CA 1.399 53.652 53.050 -1.329 0.000 0.907 211 N CB -0.723 37.294 38.487 -0.785 0.000 0.954 211 N HN 0.643 nan 8.380 nan 0.000 0.445 212 I N -4.003 116.103 120.570 -0.773 0.000 3.083 212 I HA -0.078 4.092 4.170 -0.000 0.000 0.273 212 I C 0.695 176.490 176.117 -0.536 0.000 1.297 212 I CA 0.753 61.618 61.300 -0.724 0.000 1.452 212 I CB -0.472 36.832 38.000 -1.160 0.000 1.078 212 I HN -0.187 nan 8.210 nan 0.000 0.484 213 Y N 1.793 121.928 120.300 -0.274 0.000 2.462 213 Y HA 0.400 4.949 4.550 -0.000 0.000 0.261 213 Y C 2.501 178.408 175.900 0.012 0.000 1.146 213 Y CA -0.160 57.896 58.100 -0.074 0.000 1.283 213 Y CB -0.542 37.934 38.460 0.027 0.000 1.090 213 Y HN 0.146 nan 8.280 nan 0.000 0.526 214 G N 0.666 109.520 108.800 0.089 0.000 2.448 214 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.219 214 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.219 214 G C 1.262 176.238 174.900 0.128 0.000 1.127 214 G CA 1.273 46.494 45.100 0.202 0.000 0.766 214 G HN 0.473 nan 8.290 nan 0.000 0.552 215 D N 0.262 120.697 120.400 0.059 0.000 2.378 215 D HA -0.133 4.507 4.640 -0.000 0.000 0.222 215 D C 1.160 177.494 176.300 0.057 0.000 0.980 215 D CA 0.294 54.315 54.000 0.035 0.000 0.907 215 D CB -0.790 39.993 40.800 -0.027 0.000 0.899 215 D HN 0.231 nan 8.370 nan 0.000 0.527 216 N N 0.318 119.066 118.700 0.081 0.000 2.714 216 N HA -0.249 4.491 4.740 -0.000 0.000 0.252 216 N C -0.609 174.924 175.510 0.038 0.000 1.014 216 N CA 0.570 53.651 53.050 0.052 0.000 0.735 216 N CB -0.882 37.633 38.487 0.047 0.000 0.924 216 N HN 0.315 nan 8.380 nan 0.000 0.540 217 K N 0.306 120.718 120.400 0.020 0.000 2.451 217 K HA 0.264 4.584 4.320 -0.000 0.000 0.280 217 K C -0.656 175.944 176.600 0.000 0.000 1.020 217 K CA -0.011 56.263 56.287 -0.023 0.000 1.008 217 K CB 0.755 33.186 32.500 -0.115 0.000 0.917 217 K HN 0.073 nan 8.250 nan 0.000 0.478 218 V N 5.920 125.844 119.914 0.016 0.000 2.540 218 V HA 0.560 4.680 4.120 -0.000 0.000 0.302 218 V C -0.486 175.633 176.094 0.040 0.000 1.035 218 V CA -0.719 61.597 62.300 0.026 0.000 0.873 218 V CB 1.512 33.365 31.823 0.050 0.000 0.992 218 V HN 0.698 nan 8.190 nan 0.000 0.428 219 V N 0.531 120.468 119.914 0.039 0.000 3.158 219 V HA 0.731 4.850 4.120 -0.000 0.000 0.311 219 V C -0.813 175.308 176.094 0.046 0.000 1.181 219 V CA -0.968 61.366 62.300 0.057 0.000 1.054 219 V CB 2.195 34.066 31.823 0.080 0.000 1.085 219 V HN 0.754 nan 8.190 nan 0.000 0.446 220 D N 1.086 121.516 120.400 0.049 0.000 2.325 220 D HA 0.320 4.959 4.640 -0.000 0.000 0.251 220 D C 1.365 177.684 176.300 0.031 0.000 1.196 220 D CA 0.634 54.657 54.000 0.038 0.000 0.866 220 D CB 1.653 42.474 40.800 0.036 0.000 1.101 220 D HN 0.858 nan 8.370 nan 0.000 0.476 221 S N 3.705 119.417 115.700 0.021 0.000 2.419 221 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 221 S C 1.480 176.082 174.600 0.003 0.000 1.016 221 S CA 0.690 58.897 58.200 0.011 0.000 0.974 221 S CB -0.189 63.010 63.200 -0.002 0.000 0.786 221 S HN 0.521 nan 8.310 nan 0.000 0.492 222 K N 1.293 121.696 120.400 0.006 0.000 2.288 222 K HA 0.049 4.368 4.320 -0.000 0.000 0.201 222 K C 1.994 178.592 176.600 -0.003 0.000 1.048 222 K CA 1.244 57.531 56.287 -0.000 0.000 0.956 222 K CB -0.067 32.435 32.500 0.004 0.000 0.746 222 K HN 0.671 nan 8.250 nan 0.000 0.461 223 S N -0.433 115.270 115.700 0.006 0.000 2.589 223 S HA 0.117 4.587 4.470 -0.000 0.000 0.235 223 S C 0.506 175.111 174.600 0.008 0.000 1.051 223 S CA -0.605 57.598 58.200 0.005 0.000 0.978 223 S CB -0.078 63.130 63.200 0.013 0.000 0.929 223 S HN 0.079 nan 8.310 nan 0.000 0.523 224 I N 3.322 123.905 120.570 0.022 0.000 2.815 224 I HA 0.241 4.410 4.170 -0.000 0.000 0.291 224 I C 0.039 176.157 176.117 0.003 0.000 1.209 224 I CA 0.207 61.532 61.300 0.042 0.000 1.431 224 I CB 0.510 38.564 38.000 0.091 0.000 1.351 224 I HN 0.253 nan 8.210 nan 0.000 0.585 225 K N 7.866 128.261 120.400 -0.008 0.000 2.270 225 K HA 0.625 4.945 4.320 -0.000 0.000 0.255 225 K C -1.492 175.014 176.600 -0.158 0.000 0.936 225 K CA -0.674 55.565 56.287 -0.080 0.000 0.809 225 K CB 1.031 33.489 32.500 -0.071 0.000 1.131 225 K HN 0.690 nan 8.250 nan 0.000 0.427 226 M N 3.145 122.587 119.600 -0.264 0.000 2.326 226 M HA 0.332 4.812 4.480 -0.000 0.000 0.306 226 M C -1.311 174.729 176.300 -0.432 0.000 1.054 226 M CA -0.531 54.490 55.300 -0.466 0.000 0.922 226 M CB 2.416 34.719 32.600 -0.496 0.000 1.632 226 M HN 0.513 nan 8.290 nan 0.000 0.436 227 E N 1.954 121.881 120.200 -0.455 0.000 2.272 227 E HA 0.633 4.982 4.350 -0.000 0.000 0.269 227 E C -1.480 174.785 176.600 -0.558 0.000 0.877 227 E CA -0.840 55.274 56.400 -0.477 0.000 0.755 227 E CB 3.370 32.885 29.700 -0.308 0.000 1.192 227 E HN 0.320 nan 8.360 nan 0.000 0.422 228 V N 3.323 122.811 119.914 -0.710 0.000 2.495 228 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 228 V C -1.129 174.420 176.094 -0.908 0.000 1.031 228 V CA -0.702 61.236 62.300 -0.603 0.000 0.871 228 V CB 0.849 32.463 31.823 -0.348 0.000 0.988 228 V HN 0.531 nan 8.190 nan 0.000 0.432 229 F N 5.042 124.638 119.950 -0.589 0.000 2.493 229 F HA 0.714 5.241 4.527 -0.000 0.000 0.329 229 F C -0.191 175.376 175.800 -0.389 0.000 1.126 229 F CA -0.550 57.138 58.000 -0.521 0.000 0.937 229 F CB 1.563 40.123 39.000 -0.733 0.000 1.146 229 F HN 0.148 nan 8.300 nan 0.000 0.442 230 L N 3.740 124.864 121.223 -0.166 0.000 2.354 230 L HA 0.574 4.913 4.340 -0.000 0.000 0.269 230 L C -0.868 175.997 176.870 -0.009 0.000 1.005 230 L CA -0.913 53.805 54.840 -0.203 0.000 0.819 230 L CB 2.128 43.742 42.059 -0.742 0.000 1.311 230 L HN 0.524 nan 8.230 nan 0.000 0.423 231 N N 0.668 119.433 118.700 0.109 0.000 2.354 231 N HA 0.360 5.100 4.740 -0.000 0.000 0.287 231 N C -0.455 175.210 175.510 0.257 0.000 1.016 231 N CA -0.435 52.712 53.050 0.161 0.000 0.871 231 N CB 2.304 40.864 38.487 0.121 0.000 1.299 231 N HN 0.650 nan 8.380 nan 0.000 0.482 232 T N -1.444 113.257 114.554 0.246 0.000 2.788 232 T HA 0.175 4.525 4.350 -0.000 0.000 0.280 232 T C 0.546 175.337 174.700 0.151 0.000 0.984 232 T CA -0.084 62.147 62.100 0.219 0.000 0.972 232 T CB 0.872 69.831 68.868 0.151 0.000 1.039 232 T HN 0.483 nan 8.240 nan 0.000 0.530 233 H N 0.000 119.087 119.070 0.028 0.000 2.539 233 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 233 H CA 0.000 56.054 56.048 0.010 0.000 1.023 233 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496