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 1xe6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKCTTA DATA SEQUENCE GCLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.569 174.600 -0.051 0.000 1.055 1 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 1 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 2 S N 1.010 116.682 115.700 -0.046 0.000 2.428 2 S HA 0.101 4.571 4.470 -0.001 0.000 0.230 2 S C 0.680 175.277 174.600 -0.005 0.000 1.014 2 S CA 0.820 59.007 58.200 -0.022 0.000 0.957 2 S CB -0.746 62.442 63.200 -0.020 0.000 0.784 2 S HN 0.717 nan 8.310 nan 0.000 0.499 3 N N 0.930 119.630 118.700 -0.000 0.000 2.432 3 N HA 0.295 5.034 4.740 -0.001 0.000 0.292 3 N C -1.600 173.926 175.510 0.028 0.000 1.193 3 N CA -0.592 52.471 53.050 0.023 0.000 0.878 3 N CB 0.711 39.225 38.487 0.045 0.000 1.252 3 N HN -0.040 nan 8.380 nan 0.000 0.520 4 D N -0.031 120.391 120.400 0.038 0.000 2.308 4 D HA 0.201 4.840 4.640 -0.001 0.000 0.251 4 D C -0.331 176.015 176.300 0.078 0.000 1.127 4 D CA 0.033 54.060 54.000 0.044 0.000 0.876 4 D CB 0.658 41.474 40.800 0.028 0.000 1.176 4 D HN 0.243 nan 8.370 nan 0.000 0.446 5 N N 2.275 121.041 118.700 0.109 0.000 2.482 5 N HA 0.532 5.272 4.740 -0.001 0.000 0.279 5 N C -0.822 174.810 175.510 0.203 0.000 1.182 5 N CA -0.413 52.763 53.050 0.210 0.000 0.969 5 N CB 1.614 40.266 38.487 0.276 0.000 1.201 5 N HN 0.264 nan 8.380 nan 0.000 0.523 6 I N 0.499 121.214 120.570 0.240 0.000 2.512 6 I HA 0.076 4.245 4.170 -0.001 0.000 0.287 6 I C 0.006 176.174 176.117 0.086 0.000 1.069 6 I CA -0.511 60.872 61.300 0.138 0.000 1.056 6 I CB 2.079 40.110 38.000 0.052 0.000 1.229 6 I HN 0.491 nan 8.210 nan 0.000 0.429 7 E N 6.790 126.978 120.200 -0.020 0.000 2.360 7 E HA 0.335 4.684 4.350 -0.001 0.000 0.269 7 E C -1.362 175.128 176.600 -0.184 0.000 1.022 7 E CA -0.194 55.995 56.400 -0.350 0.000 0.887 7 E CB 0.734 30.299 29.700 -0.225 0.000 0.990 7 E HN 0.508 nan 8.360 nan 0.000 0.426 8 L N 5.062 126.130 121.223 -0.258 0.000 2.280 8 L HA 0.347 4.686 4.340 -0.001 0.000 0.287 8 L C -0.847 176.021 176.870 -0.002 0.000 1.023 8 L CA -1.176 53.639 54.840 -0.041 0.000 0.819 8 L CB 1.492 43.507 42.059 -0.073 0.000 1.212 8 L HN 0.442 nan 8.230 nan 0.000 0.420 9 V N 1.946 121.920 119.914 0.100 0.000 2.407 9 V HA 0.123 4.242 4.120 -0.001 0.000 0.278 9 V C 0.304 176.470 176.094 0.121 0.000 1.037 9 V CA -0.742 61.621 62.300 0.106 0.000 0.900 9 V CB 1.621 33.526 31.823 0.137 0.000 0.983 9 V HN 0.692 nan 8.190 nan 0.000 0.459 10 D N 3.639 124.100 120.400 0.102 0.000 2.434 10 D HA -0.052 4.587 4.640 -0.001 0.000 0.252 10 D C -0.790 175.554 176.300 0.073 0.000 1.185 10 D CA -0.079 53.968 54.000 0.079 0.000 0.886 10 D CB 0.608 41.466 40.800 0.097 0.000 1.148 10 D HN 0.405 nan 8.370 nan 0.000 0.483 11 F N 4.400 124.237 119.950 -0.189 0.000 2.384 11 F HA 0.130 4.657 4.527 -0.001 0.000 0.359 11 F C 0.117 175.812 175.800 -0.176 0.000 1.143 11 F CA -0.625 57.261 58.000 -0.191 0.000 1.216 11 F CB -0.170 38.594 39.000 -0.394 0.000 1.512 11 F HN 0.325 nan 8.300 nan 0.000 0.573 12 Q N 3.408 122.959 119.800 -0.415 0.000 2.435 12 Q HA -0.362 3.978 4.340 -0.001 0.000 0.312 12 Q C 0.782 176.532 176.000 -0.415 0.000 1.333 12 Q CA 1.383 56.885 55.803 -0.502 0.000 0.883 12 Q CB -2.109 26.279 28.738 -0.584 0.000 1.170 12 Q HN 0.971 nan 8.270 nan 0.000 0.443 13 N N -2.653 115.795 118.700 -0.420 0.000 2.927 13 N HA -0.319 4.420 4.740 -0.001 0.000 0.220 13 N C 0.613 176.065 175.510 -0.097 0.000 0.845 13 N CA 1.440 54.355 53.050 -0.225 0.000 1.089 13 N CB -0.893 37.495 38.487 -0.166 0.000 0.994 13 N HN 0.463 nan 8.380 nan 0.000 0.616 14 I N -0.163 120.340 120.570 -0.113 0.000 2.479 14 I HA -0.065 4.104 4.170 -0.001 0.000 0.226 14 I C 1.469 177.590 176.117 0.006 0.000 1.060 14 I CA 0.899 62.181 61.300 -0.031 0.000 1.380 14 I CB -0.152 37.827 38.000 -0.035 0.000 1.192 14 I HN 0.108 nan 8.210 nan 0.000 0.411 15 M N 0.235 119.850 119.600 0.025 0.000 2.369 15 M HA 0.329 4.808 4.480 -0.001 0.000 0.291 15 M C -0.784 175.356 176.300 -0.266 0.000 1.178 15 M CA -0.580 54.600 55.300 -0.201 0.000 0.996 15 M CB 1.085 33.480 32.600 -0.343 0.000 1.472 15 M HN 0.110 nan 8.290 nan 0.000 0.496 16 F N -0.236 119.462 119.950 -0.420 0.000 2.576 16 F HA 0.766 5.292 4.527 -0.001 0.000 0.313 16 F C -1.786 173.736 175.800 -0.464 0.000 1.078 16 F CA -1.243 56.523 58.000 -0.389 0.000 0.921 16 F CB 0.856 39.759 39.000 -0.162 0.000 1.232 16 F HN 0.357 nan 8.300 nan 0.000 0.459 17 Y N 0.654 121.057 120.300 0.172 0.000 2.570 17 Y HA 0.842 5.392 4.550 -0.001 0.000 0.345 17 Y C 0.332 176.331 175.900 0.165 0.000 1.014 17 Y CA -1.837 56.311 58.100 0.079 0.000 1.063 17 Y CB 2.192 40.639 38.460 -0.022 0.000 1.272 17 Y HN 1.024 nan 8.280 nan 0.000 0.477 18 G N 0.221 109.219 108.800 0.331 0.000 2.574 18 G HA2 0.538 4.498 3.960 -0.001 0.000 0.299 18 G HA3 0.538 4.498 3.960 -0.001 0.000 0.299 18 G C -1.850 173.186 174.900 0.226 0.000 1.298 18 G CA -0.870 44.366 45.100 0.227 0.000 0.952 18 G HN 0.478 nan 8.290 nan 0.000 0.477 19 D N -0.020 120.480 120.400 0.166 0.000 2.193 19 D HA 0.620 5.259 4.640 -0.001 0.000 0.244 19 D C 0.228 176.625 176.300 0.162 0.000 1.064 19 D CA 0.314 54.422 54.000 0.181 0.000 0.845 19 D CB 1.843 42.697 40.800 0.089 0.000 1.148 19 D HN 0.604 nan 8.370 nan 0.000 0.464 20 A N 2.150 125.138 122.820 0.279 0.000 2.430 20 A HA 0.734 5.053 4.320 -0.001 0.000 0.300 20 A C -0.905 176.851 177.584 0.286 0.000 1.124 20 A CA -0.789 51.312 52.037 0.107 0.000 0.766 20 A CB 1.465 20.298 19.000 -0.279 0.000 1.328 20 A HN 0.543 nan 8.150 nan 0.000 0.424 21 E N 0.212 120.507 120.200 0.159 0.000 2.336 21 E HA 0.705 5.054 4.350 -0.001 0.000 0.267 21 E C -1.601 175.103 176.600 0.173 0.000 0.906 21 E CA -0.762 55.769 56.400 0.218 0.000 0.781 21 E CB 1.731 31.490 29.700 0.098 0.000 1.261 21 E HN 0.367 nan 8.360 nan 0.000 0.436 22 V N -0.156 119.910 119.914 0.255 0.000 2.876 22 V HA 0.766 4.885 4.120 -0.001 0.000 0.312 22 V C 0.332 176.563 176.094 0.228 0.000 1.085 22 V CA 0.192 62.560 62.300 0.113 0.000 0.945 22 V CB 1.126 32.832 31.823 -0.196 0.000 1.017 22 V HN 1.149 nan 8.190 nan 0.000 0.428 23 G N 3.160 112.099 108.800 0.232 0.000 2.663 23 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.686 23 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.686 23 G C 0.097 175.121 174.900 0.207 0.000 1.288 23 G CA 0.141 45.429 45.100 0.314 0.000 0.836 23 G HN 0.996 nan 8.290 nan 0.000 0.584 24 D N 0.050 120.564 120.400 0.191 0.000 2.289 24 D HA -0.053 4.586 4.640 -0.001 0.000 0.207 24 D C 1.099 177.463 176.300 0.106 0.000 0.966 24 D CA 1.160 55.240 54.000 0.134 0.000 0.868 24 D CB -0.363 40.511 40.800 0.124 0.000 0.943 24 D HN 0.638 nan 8.370 nan 0.000 0.514 25 N N 0.485 119.251 118.700 0.111 0.000 2.290 25 N HA -0.065 4.674 4.740 -0.001 0.000 0.269 25 N C 0.927 176.490 175.510 0.087 0.000 1.295 25 N CA -0.251 52.850 53.050 0.085 0.000 0.932 25 N CB 0.248 38.780 38.487 0.076 0.000 1.128 25 N HN -0.134 nan 8.380 nan 0.000 0.532 26 Q N -0.871 118.964 119.800 0.059 0.000 2.013 26 Q HA 0.069 4.408 4.340 -0.001 0.000 0.195 26 Q C -0.296 175.736 176.000 0.054 0.000 0.974 26 Q CA 0.810 56.642 55.803 0.048 0.000 0.826 26 Q CB -0.602 28.146 28.738 0.017 0.000 0.895 26 Q HN 0.673 nan 8.270 nan 0.000 0.448 27 Q N 0.799 120.599 119.800 -0.000 0.000 2.417 27 Q HA -0.172 4.167 4.340 -0.001 0.000 0.362 27 Q C -2.358 173.475 176.000 -0.280 0.000 1.384 27 Q CA -0.100 55.650 55.803 -0.089 0.000 1.017 27 Q CB -0.922 27.899 28.738 0.138 0.000 1.157 27 Q HN 0.198 nan 8.270 nan 0.000 0.313 28 P HA 0.496 nan 4.420 nan 0.000 0.279 28 P C -0.596 176.147 177.300 -0.927 0.000 1.252 28 P CA -0.137 62.706 63.100 -0.427 0.000 0.811 28 P CB 0.643 32.137 31.700 -0.344 0.000 1.035 29 F N -1.770 118.044 119.950 -0.226 0.000 2.692 29 F HA 0.489 5.015 4.527 -0.001 0.000 0.320 29 F C 0.145 175.751 175.800 -0.324 0.000 1.123 29 F CA -0.506 57.264 58.000 -0.383 0.000 0.961 29 F CB 1.382 40.024 39.000 -0.596 0.000 1.383 29 F HN -0.021 nan 8.300 nan 0.000 0.483 30 T N 1.895 116.303 114.554 -0.243 0.000 2.791 30 T HA 0.608 4.957 4.350 -0.001 0.000 0.288 30 T C -1.264 173.214 174.700 -0.370 0.000 0.999 30 T CA -0.328 61.661 62.100 -0.185 0.000 0.952 30 T CB 0.176 68.934 68.868 -0.183 0.000 0.938 30 T HN 0.214 nan 8.240 nan 0.000 0.444 31 F N 1.974 121.868 119.950 -0.094 0.000 2.507 31 F HA 0.584 5.110 4.527 -0.002 0.000 0.327 31 F C 0.497 176.200 175.800 -0.162 0.000 1.068 31 F CA -1.304 56.597 58.000 -0.165 0.000 0.965 31 F CB 1.117 40.017 39.000 -0.167 0.000 1.192 31 F HN 0.354 nan 8.300 nan 0.000 0.476 32 I N 3.771 124.250 120.570 -0.152 0.000 2.396 32 I HA 0.127 4.296 4.170 -0.001 0.000 0.289 32 I C -0.688 175.367 176.117 -0.104 0.000 1.056 32 I CA -0.124 61.054 61.300 -0.202 0.000 1.365 32 I CB 0.443 38.121 38.000 -0.536 0.000 1.407 32 I HN 0.284 nan 8.210 nan 0.000 0.509 33 L N 6.885 128.098 121.223 -0.018 0.000 2.265 33 L HA 0.372 4.711 4.340 -0.001 0.000 0.288 33 L C -0.440 176.438 176.870 0.013 0.000 1.058 33 L CA -0.123 54.749 54.840 0.054 0.000 0.809 33 L CB 0.845 43.058 42.059 0.257 0.000 1.179 33 L HN 0.578 nan 8.230 nan 0.000 0.429 34 D N 0.605 120.988 120.400 -0.028 0.000 2.478 34 D HA 0.118 4.757 4.640 -0.001 0.000 0.240 34 D C 0.793 177.117 176.300 0.040 0.000 1.364 34 D CA -0.425 53.554 54.000 -0.035 0.000 0.987 34 D CB 1.344 42.115 40.800 -0.048 0.000 1.328 34 D HN 0.526 nan 8.370 nan 0.000 0.584 35 T N 0.086 114.669 114.554 0.049 0.000 3.072 35 T HA 0.086 4.436 4.350 -0.001 0.000 0.266 35 T C 1.767 176.692 174.700 0.376 0.000 1.127 35 T CA 0.659 62.868 62.100 0.182 0.000 1.107 35 T CB 0.097 68.981 68.868 0.026 0.000 0.910 35 T HN 0.387 nan 8.240 nan 0.000 0.513 36 G N 0.963 109.945 108.800 0.302 0.000 2.880 36 G HA2 0.322 4.281 3.960 -0.001 0.000 0.209 36 G HA3 0.322 4.281 3.960 -0.001 0.000 0.209 36 G C 0.530 175.621 174.900 0.318 0.000 1.157 36 G CA 0.259 45.604 45.100 0.407 0.000 0.779 36 G HN 0.768 nan 8.290 nan 0.000 0.539 37 S N -1.824 114.025 115.700 0.248 0.000 2.704 37 S HA 0.725 5.194 4.470 -0.001 0.000 0.296 37 S C -0.272 174.427 174.600 0.165 0.000 1.138 37 S CA 0.020 58.341 58.200 0.203 0.000 0.875 37 S CB 2.098 65.507 63.200 0.349 0.000 1.151 37 S HN 0.686 nan 8.310 nan 0.000 0.500 38 A N 1.363 124.266 122.820 0.139 0.000 2.585 38 A HA 0.556 4.875 4.320 -0.001 0.000 0.281 38 A C -0.506 177.183 177.584 0.175 0.000 0.945 38 A CA -0.585 51.540 52.037 0.147 0.000 1.031 38 A CB -0.829 18.251 19.000 0.133 0.000 1.221 38 A HN 0.726 nan 8.150 nan 0.000 0.496 39 N N -0.525 118.300 118.700 0.208 0.000 2.240 39 N HA 0.613 5.352 4.740 -0.001 0.000 0.302 39 N C -1.209 174.459 175.510 0.263 0.000 1.106 39 N CA -0.515 52.700 53.050 0.273 0.000 0.778 39 N CB 2.199 40.863 38.487 0.296 0.000 1.431 39 N HN 0.197 nan 8.380 nan 0.000 0.479 40 L N 3.363 124.768 121.223 0.302 0.000 2.275 40 L HA 0.634 4.973 4.340 -0.001 0.000 0.288 40 L C -1.228 175.860 176.870 0.362 0.000 1.046 40 L CA -0.620 54.341 54.840 0.202 0.000 0.805 40 L CB -0.048 42.108 42.059 0.162 0.000 1.193 40 L HN 0.630 nan 8.230 nan 0.000 0.426 41 W N 5.029 126.433 121.300 0.173 0.000 3.033 41 W HA 0.780 5.439 4.660 -0.001 0.000 0.336 41 W C -2.242 174.281 176.519 0.006 0.000 1.173 41 W CA -1.095 56.313 57.345 0.106 0.000 1.185 41 W CB 1.263 30.776 29.460 0.089 0.000 1.425 41 W HN 0.455 nan 8.180 nan 0.000 0.536 42 V N 3.343 123.437 119.914 0.300 0.000 2.932 42 V HA 0.449 4.568 4.120 -0.001 0.000 0.307 42 V C -2.229 173.947 176.094 0.137 0.000 1.147 42 V CA -2.111 60.104 62.300 -0.142 0.000 0.951 42 V CB 3.278 34.631 31.823 -0.784 0.000 1.031 42 V HN 0.361 nan 8.190 nan 0.000 0.426 43 P HA 0.237 nan 4.420 nan 0.000 0.280 43 P C -0.423 177.017 177.300 0.232 0.000 1.244 43 P CA 0.143 63.388 63.100 0.241 0.000 0.784 43 P CB 1.167 33.052 31.700 0.308 0.000 0.913 44 S N 1.494 117.298 115.700 0.174 0.000 2.593 44 S HA 0.068 4.537 4.470 -0.001 0.000 0.269 44 S C 1.470 176.168 174.600 0.163 0.000 1.334 44 S CA -0.590 57.724 58.200 0.190 0.000 1.015 44 S CB 0.400 63.668 63.200 0.113 0.000 0.912 44 S HN 0.291 nan 8.310 nan 0.000 0.541 45 V N 3.784 123.774 119.914 0.127 0.000 2.970 45 V HA 0.013 4.132 4.120 -0.001 0.000 0.260 45 V C 1.563 177.693 176.094 0.059 0.000 1.100 45 V CA 1.641 63.983 62.300 0.070 0.000 1.122 45 V CB -0.439 31.392 31.823 0.015 0.000 0.721 45 V HN 0.798 nan 8.190 nan 0.000 0.483 46 K N -0.757 119.692 120.400 0.083 0.000 2.505 46 K HA 0.097 4.416 4.320 -0.001 0.000 0.192 46 K C 0.622 177.276 176.600 0.089 0.000 1.025 46 K CA -0.093 56.251 56.287 0.094 0.000 1.086 46 K CB -0.153 32.441 32.500 0.156 0.000 0.840 46 K HN 0.480 nan 8.250 nan 0.000 0.514 47 C N 1.503 120.850 119.300 0.078 0.000 2.593 47 C HA 0.105 4.564 4.460 -0.001 0.000 0.409 47 C C 1.956 176.975 174.990 0.049 0.000 1.304 47 C CA -0.177 58.880 59.018 0.064 0.000 2.007 47 C CB 0.205 27.988 27.740 0.071 0.000 2.614 47 C HN 0.640 nan 8.230 nan 0.000 0.585 48 T N 1.418 115.996 114.554 0.040 0.000 3.015 48 T HA 0.106 4.456 4.350 -0.001 0.000 0.250 48 T C 0.747 175.462 174.700 0.025 0.000 1.057 48 T CA 0.277 62.394 62.100 0.030 0.000 1.066 48 T CB -0.284 68.600 68.868 0.026 0.000 0.959 48 T HN 0.657 nan 8.240 nan 0.000 0.488 49 T N 2.041 116.612 114.554 0.029 0.000 2.910 49 T HA 0.582 4.931 4.350 -0.001 0.000 0.293 49 T C 1.693 176.416 174.700 0.038 0.000 1.015 49 T CA 0.062 62.180 62.100 0.030 0.000 1.094 49 T CB 1.186 70.070 68.868 0.028 0.000 0.968 49 T HN 0.298 nan 8.240 nan 0.000 0.521 50 A N 3.290 126.128 122.820 0.031 0.000 1.903 50 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 50 A C 2.516 180.120 177.584 0.032 0.000 1.191 50 A CA 2.348 54.399 52.037 0.024 0.000 0.638 50 A CB -1.500 17.510 19.000 0.017 0.000 0.823 50 A HN 0.973 nan 8.150 nan 0.000 0.451 51 G N -1.078 107.767 108.800 0.075 0.000 2.503 51 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.221 51 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.221 51 G C 1.438 176.383 174.900 0.076 0.000 1.131 51 G CA 1.315 46.491 45.100 0.127 0.000 0.756 51 G HN 0.563 nan 8.290 nan 0.000 0.572 52 C N 0.168 119.536 119.300 0.113 0.000 2.485 52 C HA 0.214 4.674 4.460 -0.001 0.000 0.283 52 C C 2.616 177.599 174.990 -0.012 0.000 1.478 52 C CA 0.025 59.092 59.018 0.083 0.000 1.741 52 C CB -1.440 26.364 27.740 0.107 0.000 1.675 52 C HN 0.503 nan 8.230 nan 0.000 0.573 53 L N 1.426 122.625 121.223 -0.040 0.000 2.083 53 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 53 L C 2.593 179.405 176.870 -0.098 0.000 1.083 53 L CA 1.995 56.800 54.840 -0.057 0.000 0.752 53 L CB -0.119 41.910 42.059 -0.050 0.000 0.899 53 L HN 0.488 nan 8.230 nan 0.000 0.433 54 T N -3.687 110.780 114.554 -0.144 0.000 3.145 54 T HA 0.165 4.514 4.350 -0.001 0.000 0.255 54 T C 0.435 174.996 174.700 -0.233 0.000 1.039 54 T CA -0.498 61.493 62.100 -0.182 0.000 0.928 54 T CB -0.005 68.748 68.868 -0.191 0.000 1.029 54 T HN -0.028 nan 8.240 nan 0.000 0.554 55 K N 1.232 121.509 120.400 -0.204 0.000 2.267 55 K HA 0.381 4.700 4.320 -0.001 0.000 0.246 55 K C -0.915 175.597 176.600 -0.146 0.000 0.954 55 K CA -0.759 55.415 56.287 -0.188 0.000 0.824 55 K CB 1.356 33.778 32.500 -0.131 0.000 1.167 55 K HN 0.337 nan 8.250 nan 0.000 0.431 56 H N 0.955 119.984 119.070 -0.069 0.000 2.886 56 H HA 0.206 4.761 4.556 -0.002 0.000 0.329 56 H C -0.236 175.197 175.328 0.175 0.000 1.044 56 H CA 0.387 56.385 56.048 -0.083 0.000 1.456 56 H CB 0.352 29.924 29.762 -0.317 0.000 1.464 56 H HN 0.170 nan 8.280 nan 0.000 0.573 57 L N 2.728 124.118 121.223 0.279 0.000 2.333 57 L HA 0.338 4.677 4.340 -0.001 0.000 0.263 57 L C -1.068 176.088 176.870 0.476 0.000 1.014 57 L CA -1.234 53.839 54.840 0.389 0.000 0.820 57 L CB 1.331 43.506 42.059 0.193 0.000 1.352 57 L HN 0.515 nan 8.230 nan 0.000 0.421 58 Y N 0.818 121.330 120.300 0.353 0.000 2.331 58 Y HA 0.396 4.945 4.550 -0.002 0.000 0.338 58 Y C -0.816 175.187 175.900 0.171 0.000 0.992 58 Y CA -0.741 57.558 58.100 0.332 0.000 1.121 58 Y CB 1.260 39.888 38.460 0.280 0.000 1.184 58 Y HN 0.455 nan 8.280 nan 0.000 0.469 59 D N 3.965 124.134 120.400 -0.386 0.000 2.454 59 D HA 0.212 4.851 4.640 -0.001 0.000 0.225 59 D C 0.555 176.412 176.300 -0.738 0.000 1.081 59 D CA 0.110 53.844 54.000 -0.443 0.000 0.864 59 D CB 1.526 42.224 40.800 -0.169 0.000 1.040 59 D HN 0.787 nan 8.370 nan 0.000 0.517 60 S N 1.588 116.752 115.700 -0.894 0.000 2.369 60 S HA -0.259 4.210 4.470 -0.001 0.000 0.225 60 S C 2.090 176.449 174.600 -0.401 0.000 1.043 60 S CA 1.890 59.590 58.200 -0.833 0.000 1.074 60 S CB -0.278 62.218 63.200 -1.174 0.000 0.962 60 S HN 0.697 nan 8.310 nan 0.000 0.433 61 S N 1.885 117.418 115.700 -0.278 0.000 2.407 61 S HA -0.147 4.322 4.470 -0.001 0.000 0.235 61 S C 1.471 176.038 174.600 -0.054 0.000 1.036 61 S CA 1.055 59.185 58.200 -0.117 0.000 1.013 61 S CB -0.409 62.739 63.200 -0.086 0.000 0.820 61 S HN 0.365 nan 8.310 nan 0.000 0.476 62 K N 1.159 121.518 120.400 -0.068 0.000 2.487 62 K HA 0.235 4.554 4.320 -0.001 0.000 0.192 62 K C 0.450 177.074 176.600 0.041 0.000 1.027 62 K CA 0.165 56.446 56.287 -0.010 0.000 1.054 62 K CB 0.140 32.633 32.500 -0.012 0.000 0.824 62 K HN 0.396 nan 8.250 nan 0.000 0.510 63 S N 0.327 116.065 115.700 0.064 0.000 2.659 63 S HA 0.294 4.763 4.470 -0.001 0.000 0.312 63 S C 0.733 175.435 174.600 0.169 0.000 1.114 63 S CA -0.691 57.595 58.200 0.144 0.000 1.063 63 S CB 1.494 64.837 63.200 0.239 0.000 0.996 63 S HN 0.106 nan 8.310 nan 0.000 0.478 64 R N 1.879 122.463 120.500 0.140 0.000 2.117 64 R HA -0.095 4.244 4.340 -0.001 0.000 0.243 64 R C 1.726 178.123 176.300 0.161 0.000 1.143 64 R CA 2.387 58.565 56.100 0.131 0.000 0.968 64 R CB -0.396 29.962 30.300 0.098 0.000 0.863 64 R HN 0.814 nan 8.270 nan 0.000 0.444 65 T N -2.272 112.393 114.554 0.186 0.000 3.148 65 T HA -0.046 4.303 4.350 -0.001 0.000 0.253 65 T C 0.477 175.312 174.700 0.226 0.000 1.134 65 T CA -0.235 61.971 62.100 0.177 0.000 1.051 65 T CB -0.312 68.653 68.868 0.161 0.000 0.959 65 T HN 0.168 nan 8.240 nan 0.000 0.525 66 Y N 2.639 123.041 120.300 0.170 0.000 2.788 66 Y HA 0.203 4.752 4.550 -0.001 0.000 0.341 66 Y C 0.148 176.126 175.900 0.130 0.000 1.258 66 Y CA -0.498 57.720 58.100 0.196 0.000 1.503 66 Y CB 0.258 38.843 38.460 0.209 0.000 1.325 66 Y HN 0.172 nan 8.280 nan 0.000 0.614 67 E N 4.887 124.685 120.200 -0.670 0.000 2.302 67 E HA 0.232 4.581 4.350 -0.001 0.000 0.263 67 E C -1.176 174.934 176.600 -0.817 0.000 0.897 67 E CA -0.900 55.156 56.400 -0.572 0.000 0.809 67 E CB 0.976 30.530 29.700 -0.243 0.000 1.270 67 E HN 0.577 nan 8.360 nan 0.000 0.410 68 K N 1.986 121.977 120.400 -0.682 0.000 2.494 68 K HA -0.034 4.285 4.320 -0.001 0.000 0.273 68 K C 0.193 176.692 176.600 -0.169 0.000 0.970 68 K CA 0.452 56.541 56.287 -0.329 0.000 0.963 68 K CB 0.544 32.989 32.500 -0.093 0.000 0.913 68 K HN 0.514 nan 8.250 nan 0.000 0.502 69 D N -0.979 119.401 120.400 -0.033 0.000 2.334 69 D HA 0.007 4.646 4.640 -0.001 0.000 0.095 69 D C 0.780 177.117 176.300 0.062 0.000 1.492 69 D CA 0.895 54.898 54.000 0.005 0.000 1.287 69 D CB -0.292 40.517 40.800 0.015 0.000 2.525 69 D HN 0.636 nan 8.370 nan 0.000 0.221 70 G N 1.166 110.071 108.800 0.176 0.000 2.155 70 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 70 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 70 G C 0.259 175.226 174.900 0.111 0.000 0.983 70 G CA 1.071 46.218 45.100 0.079 0.000 0.676 70 G HN 0.491 nan 8.290 nan 0.000 0.528 71 T N 1.617 116.297 114.554 0.210 0.000 2.853 71 T HA 0.362 4.711 4.350 -0.001 0.000 0.298 71 T C 0.850 175.687 174.700 0.228 0.000 0.978 71 T CA 0.174 62.394 62.100 0.199 0.000 1.152 71 T CB 0.933 69.936 68.868 0.225 0.000 0.914 71 T HN 0.447 nan 8.240 nan 0.000 0.539 72 K N 2.221 122.700 120.400 0.131 0.000 2.485 72 K HA 0.354 4.674 4.320 -0.001 0.000 0.277 72 K C 0.023 176.639 176.600 0.027 0.000 0.990 72 K CA -0.301 56.040 56.287 0.090 0.000 0.994 72 K CB 0.318 32.846 32.500 0.047 0.000 0.906 72 K HN 0.446 nan 8.250 nan 0.000 0.488 73 V N -0.821 119.044 119.914 -0.081 0.000 3.159 73 V HA 0.472 4.591 4.120 -0.001 0.000 0.308 73 V C -0.961 175.025 176.094 -0.179 0.000 1.190 73 V CA -1.102 61.102 62.300 -0.160 0.000 1.037 73 V CB 2.061 33.653 31.823 -0.384 0.000 1.060 73 V HN 0.820 nan 8.190 nan 0.000 0.437 74 E N 1.374 121.474 120.200 -0.166 0.000 2.265 74 E HA 0.579 4.928 4.350 -0.001 0.000 0.262 74 E C -1.546 174.928 176.600 -0.209 0.000 0.889 74 E CA -0.796 55.492 56.400 -0.187 0.000 0.789 74 E CB 1.999 31.616 29.700 -0.137 0.000 1.221 74 E HN 0.769 nan 8.360 nan 0.000 0.414 75 M N 3.740 123.173 119.600 -0.278 0.000 2.233 75 M HA 0.357 4.836 4.480 -0.001 0.000 0.355 75 M C -1.211 174.846 176.300 -0.404 0.000 1.191 75 M CA -0.042 55.060 55.300 -0.329 0.000 1.101 75 M CB 0.874 33.297 32.600 -0.295 0.000 1.592 75 M HN 0.326 nan 8.290 nan 0.000 0.461 76 N N 3.877 122.276 118.700 -0.502 0.000 2.296 76 N HA 0.411 5.150 4.740 -0.001 0.000 0.294 76 N C -1.985 173.222 175.510 -0.506 0.000 1.033 76 N CA -0.409 52.411 53.050 -0.383 0.000 0.839 76 N CB 1.807 40.168 38.487 -0.211 0.000 1.395 76 N HN 0.540 nan 8.380 nan 0.000 0.479 77 Y N 0.026 120.261 120.300 -0.107 0.000 2.477 77 Y HA 0.158 4.708 4.550 -0.001 0.000 0.347 77 Y C 1.456 177.346 175.900 -0.016 0.000 0.981 77 Y CA -0.874 57.202 58.100 -0.040 0.000 1.033 77 Y CB 1.419 39.833 38.460 -0.077 0.000 1.245 77 Y HN 0.202 nan 8.280 nan 0.000 0.455 78 V N 0.087 120.113 119.914 0.187 0.000 2.428 78 V HA -0.310 3.809 4.120 -0.001 0.000 0.255 78 V C 1.305 177.477 176.094 0.130 0.000 1.080 78 V CA 2.469 64.833 62.300 0.106 0.000 1.083 78 V CB -0.568 31.307 31.823 0.087 0.000 0.665 78 V HN 0.792 nan 8.190 nan 0.000 0.461 79 S N -0.561 115.263 115.700 0.206 0.000 2.582 79 S HA 0.554 5.023 4.470 -0.001 0.000 0.234 79 S C 0.503 175.277 174.600 0.290 0.000 0.961 79 S CA 0.607 58.956 58.200 0.247 0.000 0.953 79 S CB 0.180 63.563 63.200 0.307 0.000 0.800 79 S HN 1.017 nan 8.310 nan 0.000 0.471 80 G N -0.066 108.802 108.800 0.114 0.000 2.359 80 G HA2 0.181 4.140 3.960 -0.001 0.000 0.303 80 G HA3 0.181 4.140 3.960 -0.001 0.000 0.303 80 G C -1.071 173.681 174.900 -0.247 0.000 1.293 80 G CA -0.769 44.311 45.100 -0.033 0.000 0.964 80 G HN 0.089 nan 8.290 nan 0.000 0.531 81 T N -0.863 113.510 114.554 -0.301 0.000 2.909 81 T HA 0.730 5.079 4.350 -0.001 0.000 0.299 81 T C -1.229 173.265 174.700 -0.344 0.000 1.073 81 T CA -0.331 61.600 62.100 -0.283 0.000 0.999 81 T CB 2.101 70.870 68.868 -0.164 0.000 1.098 81 T HN 1.275 nan 8.240 nan 0.000 0.477 82 V N 2.549 122.235 119.914 -0.380 0.000 2.851 82 V HA 0.785 4.904 4.120 -0.001 0.000 0.307 82 V C -0.942 174.888 176.094 -0.440 0.000 1.129 82 V CA -0.603 61.404 62.300 -0.489 0.000 0.932 82 V CB 2.321 33.657 31.823 -0.811 0.000 1.024 82 V HN 1.022 nan 8.190 nan 0.000 0.426 83 S N 3.502 118.982 115.700 -0.367 0.000 2.549 83 S HA 1.014 5.484 4.470 -0.001 0.000 0.280 83 S C -0.288 174.171 174.600 -0.235 0.000 1.109 83 S CA 0.286 58.326 58.200 -0.265 0.000 0.905 83 S CB 2.258 65.358 63.200 -0.167 0.000 1.081 83 S HN 1.738 nan 8.310 nan 0.000 0.477 84 G N 1.415 110.096 108.800 -0.198 0.000 2.539 84 G HA2 0.565 4.525 3.960 -0.001 0.000 0.138 84 G HA3 0.565 4.525 3.960 -0.001 0.000 0.138 84 G C -1.504 173.359 174.900 -0.060 0.000 1.148 84 G CA -0.078 44.920 45.100 -0.169 0.000 1.057 84 G HN 1.674 nan 8.290 nan 0.000 0.511 85 F N -1.763 118.098 119.950 -0.149 0.000 2.693 85 F HA 0.812 5.339 4.527 -0.001 0.000 0.309 85 F C -1.398 174.312 175.800 -0.150 0.000 1.129 85 F CA -1.941 55.972 58.000 -0.144 0.000 0.948 85 F CB 0.717 39.706 39.000 -0.017 0.000 1.315 85 F HN 0.406 nan 8.300 nan 0.000 0.447 86 F N 1.330 121.376 119.950 0.159 0.000 2.450 86 F HA 0.629 5.155 4.527 -0.002 0.000 0.339 86 F C 0.674 176.457 175.800 -0.028 0.000 1.146 86 F CA 0.352 58.335 58.000 -0.029 0.000 1.267 86 F CB 1.350 40.322 39.000 -0.047 0.000 1.178 86 F HN 0.615 nan 8.300 nan 0.000 0.585 87 S N 1.170 116.774 115.700 -0.160 0.000 2.550 87 S HA 0.440 4.909 4.470 -0.001 0.000 0.270 87 S C -1.264 173.004 174.600 -0.554 0.000 1.145 87 S CA -1.039 57.012 58.200 -0.248 0.000 0.852 87 S CB 2.201 65.404 63.200 0.004 0.000 1.119 87 S HN 0.504 nan 8.310 nan 0.000 0.465 88 K N 1.260 121.521 120.400 -0.231 0.000 2.259 88 K HA 0.704 5.023 4.320 -0.001 0.000 0.252 88 K C -1.579 175.093 176.600 0.120 0.000 0.936 88 K CA -0.381 55.846 56.287 -0.099 0.000 0.810 88 K CB 1.203 33.635 32.500 -0.113 0.000 1.143 88 K HN 0.648 nan 8.250 nan 0.000 0.427 89 D N 2.027 122.586 120.400 0.266 0.000 2.890 89 D HA 0.050 4.689 4.640 -0.001 0.000 0.306 89 D C -1.901 174.582 176.300 0.306 0.000 1.280 89 D CA -0.619 53.595 54.000 0.357 0.000 0.742 89 D CB 0.626 41.769 40.800 0.572 0.000 1.266 89 D HN 0.358 nan 8.370 nan 0.000 0.433 90 L N 2.047 123.419 121.223 0.248 0.000 2.375 90 L HA 0.390 4.729 4.340 -0.001 0.000 0.276 90 L C -0.467 176.473 176.870 0.117 0.000 1.162 90 L CA -0.250 54.691 54.840 0.169 0.000 0.991 90 L CB 0.241 42.386 42.059 0.142 0.000 1.315 90 L HN 0.221 nan 8.230 nan 0.000 0.431 91 V N 3.267 123.238 119.914 0.094 0.000 2.655 91 V HA 0.246 4.366 4.120 -0.001 0.000 0.300 91 V C 0.539 176.610 176.094 -0.038 0.000 1.044 91 V CA 0.022 62.311 62.300 -0.019 0.000 1.095 91 V CB 0.978 32.742 31.823 -0.098 0.000 0.952 91 V HN 0.734 nan 8.190 nan 0.000 0.485 92 T N 4.090 118.610 114.554 -0.056 0.000 2.928 92 T HA 0.570 4.920 4.350 -0.001 0.000 0.296 92 T C -0.644 174.008 174.700 -0.080 0.000 1.000 92 T CA -0.470 61.603 62.100 -0.045 0.000 0.989 92 T CB 1.545 70.415 68.868 0.002 0.000 1.005 92 T HN 0.547 nan 8.240 nan 0.000 0.442 93 V N 1.218 121.075 119.914 -0.095 0.000 2.444 93 V HA 0.908 5.027 4.120 -0.001 0.000 0.294 93 V C 1.072 177.135 176.094 -0.051 0.000 1.022 93 V CA -0.176 62.060 62.300 -0.106 0.000 0.850 93 V CB 0.454 32.175 31.823 -0.170 0.000 0.992 93 V HN 1.173 nan 8.190 nan 0.000 0.426 94 G N 5.359 114.148 108.800 -0.018 0.000 2.634 94 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.318 94 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.318 94 G C 0.176 175.083 174.900 0.011 0.000 1.207 94 G CA 1.039 46.149 45.100 0.017 0.000 0.987 94 G HN 1.793 nan 8.290 nan 0.000 0.547 95 N N -0.028 118.678 118.700 0.011 0.000 2.610 95 N HA 0.535 5.274 4.740 -0.001 0.000 0.307 95 N C -0.415 175.096 175.510 0.003 0.000 1.813 95 N CA -0.263 52.792 53.050 0.009 0.000 0.901 95 N CB 0.211 38.709 38.487 0.017 0.000 1.354 95 N HN 0.664 nan 8.380 nan 0.000 0.491 96 L N 0.236 121.453 121.223 -0.011 0.000 2.325 96 L HA 0.805 5.144 4.340 -0.001 0.000 0.278 96 L C 0.051 176.905 176.870 -0.026 0.000 1.023 96 L CA -0.870 53.960 54.840 -0.016 0.000 0.811 96 L CB 1.839 43.883 42.059 -0.024 0.000 1.249 96 L HN 0.352 nan 8.230 nan 0.000 0.431 97 S N 3.251 118.943 115.700 -0.014 0.000 2.541 97 S HA 0.899 5.368 4.470 -0.001 0.000 0.271 97 S C -1.131 173.474 174.600 0.009 0.000 1.133 97 S CA -0.780 57.416 58.200 -0.008 0.000 0.876 97 S CB 2.155 65.363 63.200 0.013 0.000 1.105 97 S HN 0.732 nan 8.310 nan 0.000 0.470 98 L N -0.933 120.304 121.223 0.023 0.000 2.545 98 L HA 0.773 5.112 4.340 -0.001 0.000 0.258 98 L C -3.335 173.606 176.870 0.119 0.000 0.942 98 L CA -1.886 52.990 54.840 0.060 0.000 0.855 98 L CB 1.731 43.821 42.059 0.052 0.000 1.374 98 L HN 0.398 nan 8.230 nan 0.000 0.411 99 P HA 0.105 nan 4.420 nan 0.000 0.260 99 P C -1.842 175.585 177.300 0.211 0.000 1.185 99 P CA 0.804 63.990 63.100 0.143 0.000 0.763 99 P CB -0.135 31.616 31.700 0.084 0.000 0.776 100 Y N 2.676 123.028 120.300 0.087 0.000 2.386 100 Y HA 0.284 4.834 4.550 -0.001 0.000 0.334 100 Y C 0.138 176.126 175.900 0.147 0.000 1.002 100 Y CA -1.139 57.017 58.100 0.094 0.000 1.068 100 Y CB 1.742 40.254 38.460 0.086 0.000 1.203 100 Y HN 0.111 nan 8.280 nan 0.000 0.443 101 K N 6.381 126.534 120.400 -0.413 0.000 2.416 101 K HA 0.275 4.594 4.320 -0.001 0.000 0.283 101 K C -1.361 175.203 176.600 -0.060 0.000 1.037 101 K CA 0.289 56.397 56.287 -0.299 0.000 0.995 101 K CB 0.142 32.394 32.500 -0.412 0.000 0.938 101 K HN 0.582 nan 8.250 nan 0.000 0.475 102 F N 1.949 122.013 119.950 0.189 0.000 2.715 102 F HA 0.519 5.045 4.527 -0.001 0.000 0.318 102 F C -1.210 174.749 175.800 0.264 0.000 1.141 102 F CA -1.402 56.762 58.000 0.272 0.000 0.950 102 F CB 0.527 39.646 39.000 0.197 0.000 1.374 102 F HN 0.211 nan 8.300 nan 0.000 0.477 103 I N 1.540 122.392 120.570 0.469 0.000 2.331 103 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 103 I C -0.371 175.923 176.117 0.294 0.000 0.998 103 I CA -0.255 61.098 61.300 0.088 0.000 1.267 103 I CB 1.406 39.348 38.000 -0.096 0.000 1.386 103 I HN 0.605 nan 8.210 nan 0.000 0.476 104 E N 5.798 125.964 120.200 -0.057 0.000 2.046 104 E HA 0.309 4.658 4.350 -0.001 0.000 0.279 104 E C -0.968 175.416 176.600 -0.360 0.000 0.989 104 E CA -0.525 55.809 56.400 -0.111 0.000 0.798 104 E CB 1.149 30.625 29.700 -0.372 0.000 1.086 104 E HN 0.323 nan 8.360 nan 0.000 0.399 105 V N 5.934 125.755 119.914 -0.155 0.000 2.732 105 V HA 0.122 4.241 4.120 -0.001 0.000 0.297 105 V C 1.178 177.182 176.094 -0.150 0.000 1.060 105 V CA 0.139 62.293 62.300 -0.242 0.000 1.038 105 V CB 1.203 32.819 31.823 -0.345 0.000 1.003 105 V HN 0.701 nan 8.190 nan 0.000 0.481 106 I N -1.342 119.150 120.570 -0.131 0.000 4.655 106 I HA 0.486 4.655 4.170 -0.001 0.000 0.333 106 I C 0.134 176.233 176.117 -0.031 0.000 1.312 106 I CA 0.184 61.468 61.300 -0.027 0.000 1.270 106 I CB 1.035 39.076 38.000 0.070 0.000 1.318 106 I HN 0.544 nan 8.210 nan 0.000 0.456 107 D N 2.563 122.910 120.400 -0.089 0.000 2.686 107 D HA 0.226 4.865 4.640 -0.001 0.000 0.249 107 D C 0.146 176.360 176.300 -0.143 0.000 1.260 107 D CA 0.060 54.011 54.000 -0.081 0.000 0.910 107 D CB 2.257 43.018 40.800 -0.064 0.000 1.323 107 D HN 0.213 nan 8.370 nan 0.000 0.561 108 T N 0.525 115.016 114.554 -0.105 0.000 3.085 108 T HA 0.097 4.446 4.350 -0.001 0.000 0.264 108 T C 1.032 175.722 174.700 -0.017 0.000 1.019 108 T CA -0.277 61.740 62.100 -0.139 0.000 0.910 108 T CB 0.057 68.813 68.868 -0.187 0.000 1.059 108 T HN 0.147 nan 8.240 nan 0.000 0.542 109 N N 2.202 120.897 118.700 -0.008 0.000 2.364 109 N HA 0.012 4.751 4.740 -0.001 0.000 0.183 109 N C 1.853 177.390 175.510 0.044 0.000 1.022 109 N CA 1.181 54.247 53.050 0.026 0.000 0.883 109 N CB -0.505 37.988 38.487 0.010 0.000 0.965 109 N HN 0.669 nan 8.380 nan 0.000 0.438 110 G N -1.658 107.154 108.800 0.021 0.000 3.124 110 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.212 110 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.212 110 G C 0.158 175.129 174.900 0.117 0.000 1.181 110 G CA -0.151 44.965 45.100 0.026 0.000 0.803 110 G HN 0.146 nan 8.290 nan 0.000 0.529 111 F N 1.385 121.319 119.950 -0.027 0.000 2.850 111 F HA 0.429 4.955 4.527 -0.001 0.000 0.329 111 F C -0.261 175.583 175.800 0.074 0.000 1.182 111 F CA -1.291 56.715 58.000 0.010 0.000 1.270 111 F CB 0.382 39.331 39.000 -0.085 0.000 0.979 111 F HN -0.032 nan 8.300 nan 0.000 0.506 112 E N 0.281 120.623 120.200 0.237 0.000 2.221 112 E HA 0.408 4.758 4.350 -0.001 0.000 0.268 112 E C -1.637 175.031 176.600 0.114 0.000 0.933 112 E CA -1.612 54.866 56.400 0.130 0.000 0.809 112 E CB 1.192 30.949 29.700 0.095 0.000 1.190 112 E HN 0.017 nan 8.360 nan 0.000 0.406 113 P HA 0.112 nan 4.420 nan 0.000 0.255 113 P C 0.983 178.299 177.300 0.027 0.000 1.248 113 P CA 0.247 63.376 63.100 0.048 0.000 0.807 113 P CB 0.396 32.116 31.700 0.034 0.000 1.150 114 T N -0.562 114.005 114.554 0.022 0.000 2.665 114 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 114 T C 1.447 176.090 174.700 -0.096 0.000 1.035 114 T CA 1.386 63.469 62.100 -0.029 0.000 1.151 114 T CB -0.785 68.041 68.868 -0.070 0.000 0.862 114 T HN 0.080 nan 8.240 nan 0.000 0.438 115 Y N 1.554 121.637 120.300 -0.362 0.000 2.242 115 Y HA -0.116 4.433 4.550 -0.001 0.000 0.291 115 Y C 2.722 178.426 175.900 -0.326 0.000 1.137 115 Y CA 1.171 58.995 58.100 -0.460 0.000 1.181 115 Y CB -0.643 37.602 38.460 -0.357 0.000 0.989 115 Y HN 0.174 nan 8.280 nan 0.000 0.527 116 T N -0.349 114.123 114.554 -0.138 0.000 2.896 116 T HA -0.011 4.338 4.350 -0.001 0.000 0.263 116 T C 2.126 176.742 174.700 -0.141 0.000 1.050 116 T CA 0.964 62.962 62.100 -0.170 0.000 1.140 116 T CB -0.508 68.320 68.868 -0.067 0.000 0.877 116 T HN 0.372 nan 8.240 nan 0.000 0.457 117 A N 1.532 124.309 122.820 -0.071 0.000 1.972 117 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 117 A C 1.549 179.175 177.584 0.070 0.000 1.169 117 A CA 0.735 52.773 52.037 0.002 0.000 0.635 117 A CB -0.244 18.778 19.000 0.036 0.000 0.810 117 A HN 0.440 nan 8.150 nan 0.000 0.446 118 S N -1.227 114.460 115.700 -0.021 0.000 2.690 118 S HA 0.419 4.888 4.470 -0.001 0.000 0.291 118 S C 0.835 175.239 174.600 -0.326 0.000 1.138 118 S CA 0.112 58.309 58.200 -0.006 0.000 1.013 118 S CB 1.505 64.735 63.200 0.050 0.000 1.053 118 S HN 0.533 nan 8.310 nan 0.000 0.539 119 T N -1.021 113.270 114.554 -0.438 0.000 3.214 119 T HA 0.323 4.672 4.350 -0.001 0.000 0.264 119 T C 0.037 174.345 174.700 -0.654 0.000 1.012 119 T CA -0.646 61.199 62.100 -0.425 0.000 0.901 119 T CB -0.979 67.847 68.868 -0.069 0.000 1.070 119 T HN 0.464 nan 8.240 nan 0.000 0.561 120 F N 0.227 119.585 119.950 -0.986 0.000 2.371 120 F HA 0.667 5.193 4.527 -0.002 0.000 0.329 120 F C 0.565 176.016 175.800 -0.583 0.000 1.107 120 F CA -1.236 56.160 58.000 -1.006 0.000 1.137 120 F CB 0.807 39.062 39.000 -1.242 0.000 1.214 120 F HN -0.205 nan 8.300 nan 0.000 0.536 121 D N 1.280 121.447 120.400 -0.388 0.000 2.290 121 D HA 0.190 4.829 4.640 -0.001 0.000 0.224 121 D C 0.809 176.992 176.300 -0.195 0.000 0.967 121 D CA 1.034 54.880 54.000 -0.257 0.000 0.893 121 D CB 0.186 40.924 40.800 -0.103 0.000 1.037 121 D HN 0.729 nan 8.370 nan 0.000 0.477 122 G N -0.096 108.379 108.800 -0.543 0.000 2.816 122 G HA2 0.650 4.610 3.960 -0.001 0.000 0.288 122 G HA3 0.650 4.610 3.960 -0.001 0.000 0.288 122 G C -0.918 173.602 174.900 -0.633 0.000 1.334 122 G CA -0.593 43.984 45.100 -0.871 0.000 0.978 122 G HN -0.024 nan 8.290 nan 0.000 0.493 123 I N -0.118 119.827 120.570 -1.041 0.000 2.493 123 I HA 0.448 4.617 4.170 -0.001 0.000 0.298 123 I C -0.908 175.086 176.117 -0.206 0.000 0.998 123 I CA -0.714 60.287 61.300 -0.498 0.000 1.137 123 I CB 2.255 39.975 38.000 -0.466 0.000 1.310 123 I HN 0.126 nan 8.210 nan 0.000 0.445 124 L N 4.532 125.679 121.223 -0.126 0.000 2.353 124 L HA 0.536 4.876 4.340 -0.001 0.000 0.270 124 L C 0.407 177.201 176.870 -0.126 0.000 1.003 124 L CA -0.311 54.396 54.840 -0.223 0.000 0.862 124 L CB 1.191 42.981 42.059 -0.448 0.000 1.221 124 L HN 0.775 nan 8.230 nan 0.000 0.430 125 G N 4.013 112.796 108.800 -0.028 0.000 2.441 125 G HA2 0.344 4.303 3.960 -0.001 0.000 0.243 125 G HA3 0.344 4.303 3.960 -0.001 0.000 0.243 125 G C 0.261 175.150 174.900 -0.018 0.000 1.281 125 G CA -0.279 44.844 45.100 0.040 0.000 0.854 125 G HN 0.723 nan 8.290 nan 0.000 0.560 126 L N 2.363 123.605 121.223 0.031 0.000 3.135 126 L HA 0.273 4.612 4.340 -0.001 0.000 0.279 126 L C 1.713 178.876 176.870 0.488 0.000 1.200 126 L CA -0.184 54.669 54.840 0.021 0.000 1.016 126 L CB 0.338 42.114 42.059 -0.472 0.000 1.391 126 L HN 0.663 nan 8.230 nan 0.000 0.588 127 G N -0.446 108.622 108.800 0.446 0.000 2.485 127 G HA2 0.137 4.096 3.960 -0.001 0.000 0.260 127 G HA3 0.137 4.096 3.960 -0.001 0.000 0.260 127 G C -1.115 173.955 174.900 0.284 0.000 1.459 127 G CA -0.253 45.151 45.100 0.506 0.000 1.060 127 G HN -0.010 nan 8.290 nan 0.000 0.546 128 W N -1.366 119.973 121.300 0.065 0.000 2.390 128 W HA 0.532 5.191 4.660 -0.002 0.000 0.362 128 W C 1.679 178.231 176.519 0.056 0.000 1.206 128 W CA -0.681 56.705 57.345 0.069 0.000 1.355 128 W CB 1.536 30.918 29.460 -0.130 0.000 1.278 128 W HN 0.543 nan 8.180 nan 0.000 0.653 129 K N 0.240 120.825 120.400 0.307 0.000 2.103 129 K HA -0.211 4.108 4.320 -0.001 0.000 0.207 129 K C 0.943 177.615 176.600 0.120 0.000 1.048 129 K CA 2.079 58.468 56.287 0.170 0.000 0.930 129 K CB -0.086 32.500 32.500 0.143 0.000 0.716 129 K HN 0.376 nan 8.250 nan 0.000 0.444 130 D N 0.505 120.977 120.400 0.121 0.000 2.312 130 D HA -0.107 4.532 4.640 -0.001 0.000 0.211 130 D C 1.611 177.919 176.300 0.014 0.000 0.964 130 D CA 0.464 54.495 54.000 0.053 0.000 0.877 130 D CB 0.070 40.889 40.800 0.032 0.000 0.924 130 D HN 0.168 nan 8.370 nan 0.000 0.515 131 L N 0.791 122.018 121.223 0.007 0.000 2.217 131 L HA 0.006 4.345 4.340 -0.001 0.000 0.211 131 L C 0.952 177.811 176.870 -0.018 0.000 1.107 131 L CA 0.471 55.267 54.840 -0.072 0.000 0.783 131 L CB -0.400 41.569 42.059 -0.150 0.000 0.919 131 L HN -0.115 nan 8.230 nan 0.000 0.442 132 S N -0.348 115.374 115.700 0.037 0.000 2.592 132 S HA 0.275 4.744 4.470 -0.001 0.000 0.271 132 S C 0.176 174.810 174.600 0.057 0.000 1.326 132 S CA -0.748 57.491 58.200 0.065 0.000 1.024 132 S CB 0.612 63.869 63.200 0.095 0.000 0.921 132 S HN 0.075 nan 8.310 nan 0.000 0.527 133 I N 2.162 122.786 120.570 0.090 0.000 2.342 133 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 133 I C 1.473 177.704 176.117 0.190 0.000 1.010 133 I CA 0.777 62.144 61.300 0.111 0.000 1.308 133 I CB 0.024 38.078 38.000 0.090 0.000 1.400 133 I HN 1.182 nan 8.210 nan 0.000 0.488 134 G N 4.759 113.622 108.800 0.104 0.000 2.143 134 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.249 134 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.249 134 G C 0.353 175.198 174.900 -0.091 0.000 0.981 134 G CA 0.140 45.233 45.100 -0.012 0.000 0.665 134 G HN 0.851 nan 8.290 nan 0.000 0.528 135 S N -3.029 112.654 115.700 -0.029 0.000 3.572 135 S HA -0.144 4.326 4.470 -0.001 0.000 0.394 135 S C 0.270 174.832 174.600 -0.063 0.000 0.923 135 S CA 0.620 58.801 58.200 -0.032 0.000 1.291 135 S CB -1.885 61.291 63.200 -0.040 0.000 0.914 135 S HN 1.693 nan 8.310 nan 0.000 0.545 136 V N 1.776 121.666 119.914 -0.040 0.000 2.394 136 V HA 0.309 4.428 4.120 -0.001 0.000 0.282 136 V C 0.529 176.623 176.094 0.001 0.000 1.031 136 V CA -0.970 61.286 62.300 -0.074 0.000 0.881 136 V CB 1.341 33.120 31.823 -0.074 0.000 0.982 136 V HN 0.527 nan 8.190 nan 0.000 0.451 137 D N 6.036 126.427 120.400 -0.016 0.000 2.425 137 D HA 0.184 4.823 4.640 -0.001 0.000 0.247 137 D C -2.322 174.037 176.300 0.099 0.000 1.147 137 D CA -0.938 53.077 54.000 0.023 0.000 0.879 137 D CB 0.913 41.715 40.800 0.002 0.000 1.179 137 D HN 0.299 nan 8.370 nan 0.000 0.456 138 P HA -0.051 nan 4.420 nan 0.000 0.266 138 P C 1.120 178.387 177.300 -0.055 0.000 1.186 138 P CA -0.049 63.032 63.100 -0.032 0.000 0.767 138 P CB 0.650 32.173 31.700 -0.295 0.000 0.820 139 I N 2.531 123.006 120.570 -0.159 0.000 2.118 139 I HA -0.271 3.898 4.170 -0.001 0.000 0.241 139 I C 2.178 178.162 176.117 -0.222 0.000 1.070 139 I CA 1.809 62.914 61.300 -0.325 0.000 1.327 139 I CB -0.508 37.166 38.000 -0.543 0.000 1.034 139 I HN 0.182 nan 8.210 nan 0.000 0.405 140 V N -0.094 119.674 119.914 -0.244 0.000 2.759 140 V HA -0.175 3.944 4.120 -0.001 0.000 0.256 140 V C 2.253 178.184 176.094 -0.271 0.000 1.080 140 V CA 1.106 63.294 62.300 -0.186 0.000 1.101 140 V CB -0.241 31.590 31.823 0.012 0.000 0.698 140 V HN 0.259 nan 8.190 nan 0.000 0.477 141 V N -0.421 119.228 119.914 -0.441 0.000 2.283 141 V HA -0.154 3.965 4.120 -0.001 0.000 0.243 141 V C 2.576 178.587 176.094 -0.138 0.000 1.039 141 V CA 1.656 63.758 62.300 -0.330 0.000 1.016 141 V CB -0.563 31.040 31.823 -0.366 0.000 0.650 141 V HN 0.499 nan 8.190 nan 0.000 0.449 142 E N 0.395 120.542 120.200 -0.088 0.000 2.038 142 E HA -0.198 4.151 4.350 -0.001 0.000 0.195 142 E C 2.291 178.877 176.600 -0.023 0.000 1.000 142 E CA 1.250 57.639 56.400 -0.018 0.000 0.803 142 E CB -0.588 29.147 29.700 0.058 0.000 0.750 142 E HN 0.482 nan 8.360 nan 0.000 0.448 143 L N 0.868 122.064 121.223 -0.044 0.000 2.151 143 L HA -0.255 4.084 4.340 -0.001 0.000 0.215 143 L C 2.694 179.552 176.870 -0.020 0.000 1.084 143 L CA 1.440 56.259 54.840 -0.035 0.000 0.764 143 L CB -0.430 41.597 42.059 -0.053 0.000 0.891 143 L HN 0.105 nan 8.230 nan 0.000 0.435 144 K N -0.108 120.275 120.400 -0.029 0.000 2.099 144 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 144 K C 1.763 178.362 176.600 -0.001 0.000 1.047 144 K CA 0.750 57.032 56.287 -0.009 0.000 0.963 144 K CB -0.031 32.466 32.500 -0.006 0.000 0.759 144 K HN 0.236 nan 8.250 nan 0.000 0.451 145 N N 1.711 120.406 118.700 -0.008 0.000 2.334 145 N HA -0.166 4.574 4.740 -0.001 0.000 0.187 145 N C 1.034 176.547 175.510 0.006 0.000 1.016 145 N CA 1.154 54.205 53.050 0.001 0.000 0.879 145 N CB 0.023 38.509 38.487 -0.002 0.000 0.965 145 N HN 0.388 nan 8.380 nan 0.000 0.438 146 Q N -0.556 119.247 119.800 0.005 0.000 2.247 146 Q HA 0.208 4.547 4.340 -0.001 0.000 0.211 146 Q C -0.608 175.397 176.000 0.009 0.000 0.861 146 Q CA -0.250 55.558 55.803 0.008 0.000 0.949 146 Q CB 0.356 29.101 28.738 0.011 0.000 1.115 146 Q HN 0.262 nan 8.270 nan 0.000 0.507 147 N N 1.300 120.005 118.700 0.008 0.000 2.708 147 N HA -0.191 4.548 4.740 -0.001 0.000 0.255 147 N C -0.110 175.406 175.510 0.010 0.000 1.046 147 N CA 0.283 53.340 53.050 0.011 0.000 0.715 147 N CB -0.101 38.393 38.487 0.013 0.000 0.895 147 N HN 0.293 nan 8.380 nan 0.000 0.545 148 K N -0.343 120.061 120.400 0.008 0.000 2.380 148 K HA 0.193 4.512 4.320 -0.001 0.000 0.198 148 K C 0.400 177.005 176.600 0.009 0.000 1.070 148 K CA 0.561 56.852 56.287 0.007 0.000 1.040 148 K CB 0.605 33.106 32.500 0.002 0.000 0.903 148 K HN 0.353 nan 8.250 nan 0.000 0.549 149 I N -2.101 118.476 120.570 0.013 0.000 2.894 149 I HA 0.263 4.432 4.170 -0.001 0.000 0.302 149 I C 0.893 177.027 176.117 0.028 0.000 1.188 149 I CA -0.930 60.383 61.300 0.022 0.000 1.014 149 I CB 1.810 39.826 38.000 0.027 0.000 1.242 149 I HN -0.295 nan 8.210 nan 0.000 0.430 150 E N 2.043 122.263 120.200 0.033 0.000 2.031 150 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 150 E C -0.175 176.452 176.600 0.046 0.000 0.994 150 E CA 1.463 57.884 56.400 0.036 0.000 0.800 150 E CB -0.035 29.685 29.700 0.034 0.000 0.752 150 E HN 0.679 nan 8.360 nan 0.000 0.447 151 N N -0.388 118.348 118.700 0.059 0.000 2.314 151 N HA 0.331 5.070 4.740 -0.001 0.000 0.304 151 N C -0.849 174.715 175.510 0.091 0.000 1.073 151 N CA -0.187 52.909 53.050 0.076 0.000 0.822 151 N CB 1.929 40.468 38.487 0.087 0.000 1.280 151 N HN -0.084 nan 8.380 nan 0.000 0.489 152 A N 1.913 124.795 122.820 0.103 0.000 3.030 152 A HA 0.318 4.637 4.320 -0.001 0.000 0.273 152 A C -0.177 177.559 177.584 0.254 0.000 1.841 152 A CA 0.094 52.204 52.037 0.122 0.000 1.479 152 A CB -1.352 17.692 19.000 0.074 0.000 1.048 152 A HN 0.543 nan 8.150 nan 0.000 0.612 153 L N -0.898 120.455 121.223 0.217 0.000 2.506 153 L HA 0.974 5.313 4.340 -0.001 0.000 0.257 153 L C -0.970 176.004 176.870 0.173 0.000 0.964 153 L CA -1.221 53.723 54.840 0.174 0.000 0.836 153 L CB 1.047 43.166 42.059 0.101 0.000 1.384 153 L HN 0.362 nan 8.230 nan 0.000 0.410 154 F N -1.307 118.675 119.950 0.053 0.000 2.588 154 F HA 0.947 5.473 4.527 -0.002 0.000 0.314 154 F C -0.300 175.469 175.800 -0.051 0.000 1.069 154 F CA -0.726 57.240 58.000 -0.056 0.000 0.931 154 F CB 1.859 40.750 39.000 -0.181 0.000 1.260 154 F HN 0.745 nan 8.300 nan 0.000 0.465 155 T N 1.564 116.178 114.554 0.100 0.000 2.916 155 T HA 0.680 5.030 4.350 -0.001 0.000 0.292 155 T C -1.969 172.701 174.700 -0.051 0.000 1.055 155 T CA -0.465 61.660 62.100 0.043 0.000 1.009 155 T CB 0.913 69.907 68.868 0.210 0.000 1.118 155 T HN 0.481 nan 8.240 nan 0.000 0.497 156 F N 3.081 123.108 119.950 0.129 0.000 2.499 156 F HA 0.476 5.002 4.527 -0.002 0.000 0.333 156 F C -0.976 174.958 175.800 0.223 0.000 1.138 156 F CA -0.927 57.155 58.000 0.136 0.000 0.945 156 F CB 1.432 40.504 39.000 0.120 0.000 1.181 156 F HN 0.503 nan 8.300 nan 0.000 0.435 157 Y N 5.730 126.134 120.300 0.174 0.000 2.464 157 Y HA 0.507 5.056 4.550 -0.001 0.000 0.326 157 Y C -0.858 175.032 175.900 -0.017 0.000 0.969 157 Y CA -1.018 57.106 58.100 0.040 0.000 1.270 157 Y CB 0.510 38.669 38.460 -0.503 0.000 1.103 157 Y HN 0.355 nan 8.280 nan 0.000 0.491 158 L N 8.046 129.094 121.223 -0.292 0.000 2.456 158 L HA 0.209 4.548 4.340 -0.001 0.000 0.272 158 L C -1.847 174.818 176.870 -0.342 0.000 1.189 158 L CA -1.634 52.962 54.840 -0.408 0.000 0.846 158 L CB 0.338 42.179 42.059 -0.363 0.000 1.111 158 L HN 0.480 nan 8.230 nan 0.000 0.475 159 P HA 0.077 nan 4.420 nan 0.000 0.271 159 P C -0.685 176.473 177.300 -0.236 0.000 1.233 159 P CA -0.211 62.809 63.100 -0.133 0.000 0.789 159 P CB 1.199 32.855 31.700 -0.073 0.000 0.951 160 V N 1.283 120.922 119.914 -0.458 0.000 2.588 160 V HA 0.083 4.202 4.120 -0.001 0.000 0.304 160 V C 1.534 177.516 176.094 -0.187 0.000 1.042 160 V CA -0.261 61.844 62.300 -0.325 0.000 0.877 160 V CB 1.122 32.699 31.823 -0.410 0.000 0.996 160 V HN 0.681 nan 8.190 nan 0.000 0.425 161 H N 3.289 122.270 119.070 -0.147 0.000 2.253 161 H HA -0.145 4.410 4.556 -0.001 0.000 0.296 161 H C 1.525 176.802 175.328 -0.085 0.000 1.074 161 H CA 2.859 58.851 56.048 -0.094 0.000 1.263 161 H CB 0.206 29.932 29.762 -0.060 0.000 1.363 161 H HN 0.792 nan 8.280 nan 0.000 0.489 162 D N -0.582 119.708 120.400 -0.182 0.000 2.269 162 D HA -0.024 4.615 4.640 -0.001 0.000 0.208 162 D C 1.792 178.003 176.300 -0.149 0.000 0.963 162 D CA 0.919 54.784 54.000 -0.224 0.000 0.864 162 D CB 0.201 40.924 40.800 -0.129 0.000 0.936 162 D HN 0.407 nan 8.370 nan 0.000 0.505 163 K N -0.900 119.415 120.400 -0.142 0.000 2.315 163 K HA 0.152 4.471 4.320 -0.001 0.000 0.215 163 K C 0.316 176.898 176.600 -0.029 0.000 1.047 163 K CA 0.251 56.490 56.287 -0.080 0.000 1.020 163 K CB 0.005 32.478 32.500 -0.044 0.000 1.211 163 K HN 0.249 nan 8.250 nan 0.000 0.462 164 H N -0.763 118.340 119.070 0.056 0.000 2.710 164 H HA 0.373 4.928 4.556 -0.001 0.000 0.361 164 H C -0.172 175.204 175.328 0.080 0.000 1.175 164 H CA -1.060 55.049 56.048 0.101 0.000 1.206 164 H CB 0.968 30.846 29.762 0.193 0.000 1.750 164 H HN 0.254 nan 8.280 nan 0.000 0.553 165 T N -0.899 113.795 114.554 0.233 0.000 2.753 165 T HA 0.566 4.916 4.350 -0.001 0.000 0.309 165 T C 0.693 175.493 174.700 0.167 0.000 1.043 165 T CA -0.104 62.056 62.100 0.100 0.000 0.964 165 T CB 0.617 69.470 68.868 -0.024 0.000 1.206 165 T HN 0.961 nan 8.240 nan 0.000 0.528 166 G N -0.980 107.761 108.800 -0.100 0.000 2.630 166 G HA2 0.668 4.627 3.960 -0.001 0.000 0.296 166 G HA3 0.668 4.627 3.960 -0.001 0.000 0.296 166 G C -1.836 172.835 174.900 -0.381 0.000 1.285 166 G CA -1.077 44.001 45.100 -0.036 0.000 0.958 166 G HN 0.601 nan 8.290 nan 0.000 0.479 167 F N -0.471 119.522 119.950 0.071 0.000 2.557 167 F HA 0.399 4.925 4.527 -0.001 0.000 0.316 167 F C -0.312 175.462 175.800 -0.043 0.000 1.141 167 F CA -0.732 57.281 58.000 0.021 0.000 0.922 167 F CB 2.540 41.574 39.000 0.056 0.000 1.194 167 F HN 0.377 nan 8.300 nan 0.000 0.443 168 L N 3.981 125.248 121.223 0.073 0.000 2.283 168 L HA 0.559 4.898 4.340 -0.001 0.000 0.287 168 L C -0.307 176.575 176.870 0.020 0.000 1.073 168 L CA 0.392 55.131 54.840 -0.169 0.000 0.822 168 L CB 0.312 42.181 42.059 -0.317 0.000 1.186 168 L HN 0.603 nan 8.230 nan 0.000 0.436 169 T N 6.037 120.642 114.554 0.086 0.000 2.824 169 T HA 0.615 4.964 4.350 -0.001 0.000 0.280 169 T C -0.025 174.747 174.700 0.120 0.000 0.995 169 T CA -0.270 61.931 62.100 0.169 0.000 1.009 169 T CB 1.156 70.217 68.868 0.321 0.000 0.955 169 T HN 0.437 nan 8.240 nan 0.000 0.452 170 I N 1.740 122.367 120.570 0.096 0.000 2.404 170 I HA 0.563 4.732 4.170 -0.001 0.000 0.293 170 I C 1.224 177.397 176.117 0.093 0.000 0.992 170 I CA -0.347 61.011 61.300 0.096 0.000 1.149 170 I CB 1.499 39.518 38.000 0.032 0.000 1.315 170 I HN 0.927 nan 8.210 nan 0.000 0.446 171 G N 4.080 112.945 108.800 0.109 0.000 2.284 171 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.230 171 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.230 171 G C 0.276 175.229 174.900 0.088 0.000 1.021 171 G CA -0.197 44.955 45.100 0.087 0.000 0.619 171 G HN 1.115 nan 8.290 nan 0.000 0.510 172 G N -0.886 107.976 108.800 0.102 0.000 2.695 172 G HA2 0.678 4.637 3.960 -0.001 0.000 0.290 172 G HA3 0.678 4.637 3.960 -0.001 0.000 0.290 172 G C -0.986 174.005 174.900 0.152 0.000 1.410 172 G CA -0.703 44.460 45.100 0.105 0.000 0.844 172 G HN 0.649 nan 8.290 nan 0.000 0.478 173 I N 0.490 121.158 120.570 0.163 0.000 2.385 173 I HA 0.333 4.502 4.170 -0.001 0.000 0.294 173 I C -0.143 176.076 176.117 0.170 0.000 0.988 173 I CA -0.405 61.047 61.300 0.252 0.000 1.265 173 I CB 1.799 39.966 38.000 0.279 0.000 1.388 173 I HN 0.296 nan 8.210 nan 0.000 0.480 174 E N 5.539 125.826 120.200 0.145 0.000 2.155 174 E HA 0.176 4.525 4.350 -0.001 0.000 0.264 174 E C 0.100 176.502 176.600 -0.329 0.000 0.886 174 E CA -0.353 55.915 56.400 -0.220 0.000 0.752 174 E CB 1.664 30.979 29.700 -0.643 0.000 1.133 174 E HN 0.574 nan 8.360 nan 0.000 0.414 175 E N 2.139 122.151 120.200 -0.313 0.000 2.219 175 E HA -0.249 4.101 4.350 -0.001 0.000 0.198 175 E C 1.845 178.042 176.600 -0.672 0.000 0.998 175 E CA 1.014 57.109 56.400 -0.509 0.000 0.818 175 E CB 0.004 29.493 29.700 -0.352 0.000 0.741 175 E HN 0.432 nan 8.360 nan 0.000 0.477 176 R N 0.066 120.163 120.500 -0.671 0.000 2.328 176 R HA -0.103 4.236 4.340 -0.001 0.000 0.207 176 R C 1.273 177.231 176.300 -0.570 0.000 1.056 176 R CA 0.982 56.709 56.100 -0.621 0.000 1.016 176 R CB -0.112 29.803 30.300 -0.641 0.000 0.872 176 R HN 0.081 nan 8.270 nan 0.000 0.471 177 F N 0.300 119.838 119.950 -0.686 0.000 2.383 177 F HA 0.187 4.713 4.527 -0.001 0.000 0.287 177 F C 1.064 176.519 175.800 -0.575 0.000 1.069 177 F CA -0.896 56.554 58.000 -0.916 0.000 1.402 177 F CB -0.592 37.645 39.000 -1.272 0.000 1.116 177 F HN -0.038 nan 8.300 nan 0.000 0.549 178 Y N -0.473 119.625 120.300 -0.337 0.000 2.654 178 Y HA 0.685 5.234 4.550 -0.001 0.000 0.328 178 Y C -0.470 175.414 175.900 -0.026 0.000 1.174 178 Y CA -1.873 56.175 58.100 -0.087 0.000 1.293 178 Y CB 0.386 38.893 38.460 0.078 0.000 1.464 178 Y HN -0.041 nan 8.280 nan 0.000 0.559 179 E N 0.319 120.660 120.200 0.235 0.000 2.290 179 E HA 0.502 4.851 4.350 -0.001 0.000 0.274 179 E C -0.271 176.473 176.600 0.239 0.000 0.889 179 E CA -0.165 56.302 56.400 0.113 0.000 0.760 179 E CB 1.656 31.399 29.700 0.072 0.000 1.206 179 E HN 1.275 nan 8.360 nan 0.000 0.419 180 G N 3.768 112.677 108.800 0.182 0.000 2.698 180 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.233 180 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.233 180 G C -2.470 172.607 174.900 0.296 0.000 1.352 180 G CA -0.436 44.781 45.100 0.195 0.000 0.879 180 G HN 0.519 nan 8.290 nan 0.000 0.567 181 P HA 0.439 nan 4.420 nan 0.000 0.276 181 P C 0.441 177.812 177.300 0.119 0.000 1.230 181 P CA -0.346 62.861 63.100 0.178 0.000 0.776 181 P CB 0.805 32.580 31.700 0.126 0.000 0.888 182 L N 2.432 123.675 121.223 0.033 0.000 2.473 182 L HA 0.217 4.556 4.340 -0.001 0.000 0.268 182 L C 0.727 177.613 176.870 0.027 0.000 1.215 182 L CA 0.770 55.556 54.840 -0.090 0.000 0.823 182 L CB 0.344 42.319 42.059 -0.140 0.000 1.099 182 L HN 0.442 nan 8.230 nan 0.000 0.483 183 T N 0.962 115.485 114.554 -0.051 0.000 2.916 183 T HA 0.460 4.809 4.350 -0.001 0.000 0.298 183 T C -1.380 173.274 174.700 -0.077 0.000 1.031 183 T CA -0.470 61.668 62.100 0.064 0.000 0.993 183 T CB 1.118 70.069 68.868 0.139 0.000 1.045 183 T HN 0.145 nan 8.240 nan 0.000 0.454 184 Y N 1.493 121.800 120.300 0.012 0.000 2.393 184 Y HA 0.494 5.043 4.550 -0.002 0.000 0.341 184 Y C 0.408 176.306 175.900 -0.003 0.000 0.988 184 Y CA -0.873 57.216 58.100 -0.019 0.000 1.078 184 Y CB 1.608 40.060 38.460 -0.014 0.000 1.203 184 Y HN 0.448 nan 8.280 nan 0.000 0.453 185 E N 3.234 123.494 120.200 0.100 0.000 2.216 185 E HA 0.224 4.574 4.350 -0.001 0.000 0.260 185 E C -0.869 175.770 176.600 0.066 0.000 0.880 185 E CA -1.078 55.357 56.400 0.058 0.000 0.765 185 E CB 1.866 31.557 29.700 -0.014 0.000 1.174 185 E HN 0.385 nan 8.360 nan 0.000 0.417 186 K N 2.238 122.675 120.400 0.062 0.000 2.527 186 K HA 0.119 4.438 4.320 -0.001 0.000 0.278 186 K C 0.659 177.262 176.600 0.005 0.000 0.981 186 K CA 0.036 56.349 56.287 0.045 0.000 1.009 186 K CB 0.471 32.975 32.500 0.006 0.000 0.895 186 K HN 0.476 nan 8.250 nan 0.000 0.493 187 L N 2.550 123.768 121.223 -0.007 0.000 2.483 187 L HA -0.072 4.267 4.340 -0.001 0.000 0.275 187 L C 1.573 178.376 176.870 -0.113 0.000 1.220 187 L CA -0.069 54.724 54.840 -0.077 0.000 0.833 187 L CB -0.101 41.837 42.059 -0.201 0.000 1.102 187 L HN 0.679 nan 8.230 nan 0.000 0.490 188 N N -1.023 117.613 118.700 -0.108 0.000 2.422 188 N HA -0.012 4.727 4.740 -0.001 0.000 0.181 188 N C 0.117 175.456 175.510 -0.284 0.000 1.080 188 N CA 0.526 53.489 53.050 -0.145 0.000 0.893 188 N CB 0.266 38.716 38.487 -0.061 0.000 0.973 188 N HN 0.528 nan 8.380 nan 0.000 0.456 189 H N -1.228 117.728 119.070 -0.189 0.000 3.068 189 H HA 0.177 4.732 4.556 -0.001 0.000 0.342 189 H C -1.398 173.661 175.328 -0.449 0.000 1.284 189 H CA -0.685 55.222 56.048 -0.234 0.000 1.181 189 H CB 1.536 31.209 29.762 -0.148 0.000 1.898 189 H HN 0.050 nan 8.280 nan 0.000 0.540 190 D N 2.456 122.631 120.400 -0.375 0.000 2.767 190 D HA 0.167 4.806 4.640 -0.001 0.000 0.241 190 D C 0.475 176.462 176.300 -0.522 0.000 1.187 190 D CA 0.111 53.557 54.000 -0.922 0.000 0.999 190 D CB 0.698 41.020 40.800 -0.797 0.000 1.042 190 D HN 0.212 nan 8.370 nan 0.000 0.510 191 L N 0.115 121.093 121.223 -0.408 0.000 3.794 191 L HA 0.360 4.699 4.340 -0.001 0.000 0.185 191 L C -0.481 176.310 176.870 -0.131 0.000 1.179 191 L CA 0.316 55.058 54.840 -0.163 0.000 0.903 191 L CB -0.217 41.803 42.059 -0.065 0.000 1.582 191 L HN -0.001 nan 8.230 nan 0.000 0.677 192 Y N -1.540 118.742 120.300 -0.029 0.000 2.340 192 Y HA 0.200 4.749 4.550 -0.001 0.000 0.327 192 Y C -0.699 175.200 175.900 -0.002 0.000 1.321 192 Y CA -0.190 57.964 58.100 0.090 0.000 1.433 192 Y CB 0.133 38.649 38.460 0.093 0.000 1.373 192 Y HN 0.122 nan 8.280 nan 0.000 0.538 193 W N 2.567 124.111 121.300 0.406 0.000 2.110 193 W HA 0.264 4.924 4.660 -0.001 0.000 0.450 193 W C -0.589 176.004 176.519 0.123 0.000 0.893 193 W CA -0.340 57.190 57.345 0.308 0.000 1.688 193 W CB -0.552 29.169 29.460 0.435 0.000 1.779 193 W HN 0.240 nan 8.180 nan 0.000 0.300 194 Q N 3.024 122.903 119.800 0.131 0.000 2.357 194 Q HA 0.619 4.958 4.340 -0.001 0.000 0.266 194 Q C -0.228 175.754 176.000 -0.030 0.000 1.021 194 Q CA -0.794 55.024 55.803 0.025 0.000 0.784 194 Q CB 1.526 30.269 28.738 0.009 0.000 1.243 194 Q HN 0.511 nan 8.270 nan 0.000 0.465 195 I N -1.380 119.147 120.570 -0.071 0.000 3.100 195 I HA 0.670 4.840 4.170 -0.001 0.000 0.312 195 I C -0.564 175.500 176.117 -0.089 0.000 1.063 195 I CA -1.079 60.172 61.300 -0.081 0.000 1.031 195 I CB 2.297 40.233 38.000 -0.106 0.000 1.243 195 I HN 0.330 nan 8.210 nan 0.000 0.483 196 T N 4.079 118.596 114.554 -0.063 0.000 2.758 196 T HA 0.696 5.045 4.350 -0.001 0.000 0.285 196 T C -0.337 174.344 174.700 -0.031 0.000 0.981 196 T CA -0.360 61.715 62.100 -0.043 0.000 0.965 196 T CB 0.830 69.685 68.868 -0.022 0.000 0.927 196 T HN 0.354 nan 8.240 nan 0.000 0.448 197 L N 2.006 123.210 121.223 -0.031 0.000 2.376 197 L HA 0.531 4.871 4.340 -0.001 0.000 0.258 197 L C -0.853 176.041 176.870 0.041 0.000 1.013 197 L CA -1.276 53.571 54.840 0.012 0.000 0.822 197 L CB 2.337 44.391 42.059 -0.009 0.000 1.388 197 L HN 0.414 nan 8.230 nan 0.000 0.413 198 D N 1.811 122.256 120.400 0.075 0.000 2.316 198 D HA 0.435 5.075 4.640 -0.001 0.000 0.245 198 D C -0.185 176.166 176.300 0.086 0.000 1.171 198 D CA 0.165 54.210 54.000 0.075 0.000 0.856 198 D CB 1.741 42.578 40.800 0.061 0.000 1.090 198 D HN 0.530 nan 8.370 nan 0.000 0.476 199 A N 3.489 126.323 122.820 0.023 0.000 2.276 199 A HA 0.427 4.746 4.320 -0.001 0.000 0.300 199 A C -0.623 176.988 177.584 0.045 0.000 1.235 199 A CA -0.391 51.560 52.037 -0.143 0.000 0.867 199 A CB 0.171 18.770 19.000 -0.670 0.000 1.137 199 A HN 0.680 nan 8.150 nan 0.000 0.527 200 H N 1.841 120.840 119.070 -0.117 0.000 2.689 200 H HA 0.604 5.159 4.556 -0.001 0.000 0.346 200 H C -0.427 174.869 175.328 -0.054 0.000 1.037 200 H CA -0.463 55.579 56.048 -0.009 0.000 1.234 200 H CB 1.660 31.402 29.762 -0.033 0.000 1.572 200 H HN 0.211 nan 8.280 nan 0.000 0.524 201 V N 3.145 122.762 119.914 -0.495 0.000 3.054 201 V HA 0.326 4.446 4.120 -0.001 0.000 0.227 201 V C 1.376 177.167 176.094 -0.505 0.000 1.252 201 V CA 1.010 63.038 62.300 -0.453 0.000 1.279 201 V CB 0.449 32.071 31.823 -0.335 0.000 1.118 201 V HN 0.842 nan 8.190 nan 0.000 0.504 202 G N 0.838 109.332 108.800 -0.510 0.000 2.727 202 G HA2 0.065 4.024 3.960 -0.001 0.000 0.212 202 G HA3 0.065 4.024 3.960 -0.001 0.000 0.212 202 G C 0.632 175.341 174.900 -0.318 0.000 2.076 202 G CA 0.643 45.536 45.100 -0.345 0.000 0.744 202 G HN 0.464 nan 8.290 nan 0.000 0.775 203 N N 0.572 119.144 118.700 -0.214 0.000 2.230 203 N HA 0.140 4.879 4.740 -0.001 0.000 0.202 203 N C 0.271 175.705 175.510 -0.126 0.000 1.119 203 N CA -0.179 52.809 53.050 -0.103 0.000 0.851 203 N CB 0.329 38.791 38.487 -0.041 0.000 0.990 203 N HN 0.365 nan 8.380 nan 0.000 0.497 204 I N 1.202 121.615 120.570 -0.261 0.000 2.396 204 I HA 0.183 4.352 4.170 -0.001 0.000 0.289 204 I C -0.019 176.045 176.117 -0.089 0.000 1.056 204 I CA -0.439 60.721 61.300 -0.234 0.000 1.365 204 I CB 0.600 38.280 38.000 -0.533 0.000 1.407 204 I HN -0.049 nan 8.210 nan 0.000 0.509 205 M N 8.517 128.181 119.600 0.107 0.000 2.190 205 M HA 0.498 4.977 4.480 -0.001 0.000 0.312 205 M C -1.951 174.511 176.300 0.270 0.000 0.990 205 M CA -0.612 54.835 55.300 0.245 0.000 0.927 205 M CB 1.513 34.264 32.600 0.251 0.000 1.571 205 M HN 0.462 nan 8.290 nan 0.000 0.427 206 L N 5.090 126.522 121.223 0.349 0.000 2.287 206 L HA 0.576 4.916 4.340 -0.001 0.000 0.287 206 L C -0.691 176.289 176.870 0.183 0.000 1.022 206 L CA 0.271 55.281 54.840 0.284 0.000 0.814 206 L CB 1.350 43.630 42.059 0.369 0.000 1.217 206 L HN 0.788 nan 8.230 nan 0.000 0.420 207 E N 4.033 124.315 120.200 0.137 0.000 2.248 207 E HA 0.314 4.663 4.350 -0.001 0.000 0.272 207 E C -0.392 176.257 176.600 0.081 0.000 1.008 207 E CA -0.821 55.636 56.400 0.095 0.000 0.856 207 E CB 0.796 30.540 29.700 0.073 0.000 1.120 207 E HN 0.319 nan 8.360 nan 0.000 0.397 208 K N -0.099 120.337 120.400 0.059 0.000 3.148 208 K HA -0.220 4.099 4.320 -0.001 0.000 0.267 208 K C -0.998 175.631 176.600 0.049 0.000 0.996 208 K CA 0.344 56.656 56.287 0.043 0.000 0.737 208 K CB -1.315 31.206 32.500 0.035 0.000 1.308 208 K HN 0.562 nan 8.250 nan 0.000 0.470 209 A N 1.267 124.123 122.820 0.060 0.000 2.309 209 A HA 0.421 4.740 4.320 -0.001 0.000 0.298 209 A C 0.054 177.659 177.584 0.036 0.000 1.165 209 A CA -0.488 51.605 52.037 0.094 0.000 0.821 209 A CB 0.659 19.788 19.000 0.214 0.000 1.102 209 A HN 0.412 nan 8.150 nan 0.000 0.500 210 N N 0.779 119.485 118.700 0.010 0.000 2.483 210 N HA 0.293 5.032 4.740 -0.001 0.000 0.264 210 N C -1.022 174.426 175.510 -0.103 0.000 1.197 210 N CA 0.289 53.300 53.050 -0.065 0.000 0.927 210 N CB 0.174 38.597 38.487 -0.106 0.000 1.065 210 N HN 0.545 nan 8.380 nan 0.000 0.461 211 C N 4.548 123.750 119.300 -0.163 0.000 2.364 211 C HA 0.500 4.959 4.460 -0.001 0.000 0.324 211 C C 0.123 174.970 174.990 -0.238 0.000 1.234 211 C CA -1.031 57.842 59.018 -0.242 0.000 1.417 211 C CB -0.372 27.132 27.740 -0.393 0.000 2.101 211 C HN 0.633 nan 8.230 nan 0.000 0.466 212 I N 2.891 123.309 120.570 -0.254 0.000 2.359 212 I HA 0.348 4.517 4.170 -0.001 0.000 0.294 212 I C -0.305 175.753 176.117 -0.098 0.000 0.987 212 I CA -0.303 60.909 61.300 -0.147 0.000 1.225 212 I CB 1.395 39.242 38.000 -0.255 0.000 1.366 212 I HN 0.336 nan 8.210 nan 0.000 0.466 213 V N 5.271 125.216 119.914 0.051 0.000 2.348 213 V HA 0.213 4.332 4.120 -0.001 0.000 0.270 213 V C -0.366 175.867 176.094 0.232 0.000 1.037 213 V CA -0.190 62.160 62.300 0.083 0.000 0.872 213 V CB 1.046 32.936 31.823 0.111 0.000 1.002 213 V HN 0.608 nan 8.190 nan 0.000 0.464 214 D N 3.162 123.640 120.400 0.130 0.000 2.408 214 D HA 0.189 4.829 4.640 -0.001 0.000 0.261 214 D C 1.242 177.567 176.300 0.042 0.000 1.190 214 D CA -0.122 53.954 54.000 0.127 0.000 0.910 214 D CB 1.665 42.542 40.800 0.129 0.000 1.097 214 D HN 0.522 nan 8.370 nan 0.000 0.522 215 S N 1.130 116.800 115.700 -0.050 0.000 2.537 215 S HA -0.040 4.429 4.470 -0.001 0.000 0.240 215 S C 1.577 176.087 174.600 -0.149 0.000 0.981 215 S CA 0.632 58.745 58.200 -0.145 0.000 0.948 215 S CB 0.090 62.926 63.200 -0.606 0.000 0.759 215 S HN 0.372 nan 8.310 nan 0.000 0.531 216 G N 0.009 108.737 108.800 -0.120 0.000 3.502 216 G HA2 0.343 4.302 3.960 -0.001 0.000 0.267 216 G HA3 0.343 4.302 3.960 -0.001 0.000 0.267 216 G C -0.144 174.705 174.900 -0.085 0.000 1.090 216 G CA -0.309 44.685 45.100 -0.178 0.000 0.795 216 G HN 0.421 nan 8.290 nan 0.000 0.535 217 T N 0.739 115.281 114.554 -0.020 0.000 2.772 217 T HA 0.317 4.666 4.350 -0.001 0.000 0.288 217 T C 1.521 176.237 174.700 0.026 0.000 0.994 217 T CA 0.031 62.149 62.100 0.029 0.000 0.951 217 T CB 1.534 70.443 68.868 0.068 0.000 0.933 217 T HN 0.211 nan 8.240 nan 0.000 0.447 218 S N 2.184 117.901 115.700 0.027 0.000 2.515 218 S HA 0.282 4.751 4.470 -0.001 0.000 0.231 218 S C 0.985 175.632 174.600 0.079 0.000 0.987 218 S CA 0.058 58.281 58.200 0.039 0.000 0.936 218 S CB 0.083 63.304 63.200 0.035 0.000 0.766 218 S HN 0.754 nan 8.310 nan 0.000 0.528 219 A N 0.864 123.737 122.820 0.087 0.000 2.578 219 A HA 0.799 5.118 4.320 -0.001 0.000 0.255 219 A C -0.676 176.960 177.584 0.086 0.000 1.251 219 A CA -0.842 51.259 52.037 0.106 0.000 0.882 219 A CB 0.595 19.667 19.000 0.120 0.000 1.416 219 A HN 0.278 nan 8.150 nan 0.000 0.462 220 I N 0.828 121.440 120.570 0.070 0.000 2.433 220 I HA 0.419 4.588 4.170 -0.001 0.000 0.292 220 I C -0.404 175.733 176.117 0.033 0.000 1.001 220 I CA 0.093 61.401 61.300 0.014 0.000 1.119 220 I CB 1.103 39.047 38.000 -0.093 0.000 1.289 220 I HN 0.482 nan 8.210 nan 0.000 0.438 221 T N 5.811 120.385 114.554 0.033 0.000 2.770 221 T HA 0.592 4.941 4.350 -0.001 0.000 0.283 221 T C -0.101 174.575 174.700 -0.039 0.000 0.988 221 T CA -0.323 61.799 62.100 0.037 0.000 0.957 221 T CB 1.596 70.504 68.868 0.067 0.000 0.930 221 T HN 0.228 nan 8.240 nan 0.000 0.443 222 V N 6.343 126.215 119.914 -0.069 0.000 2.815 222 V HA 0.472 4.591 4.120 -0.001 0.000 0.314 222 V C -2.277 173.644 176.094 -0.287 0.000 1.064 222 V CA -2.567 59.556 62.300 -0.294 0.000 0.952 222 V CB 2.033 33.895 31.823 0.065 0.000 1.020 222 V HN 0.644 nan 8.190 nan 0.000 0.439 223 P HA 0.108 nan 4.420 nan 0.000 0.268 223 P C 0.910 178.209 177.300 -0.002 0.000 1.205 223 P CA 0.092 63.078 63.100 -0.190 0.000 0.771 223 P CB 0.437 31.997 31.700 -0.232 0.000 0.858 224 T N -1.594 112.977 114.554 0.029 0.000 2.951 224 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 224 T C 1.345 176.090 174.700 0.075 0.000 1.073 224 T CA 1.419 63.555 62.100 0.060 0.000 1.134 224 T CB -0.701 68.201 68.868 0.056 0.000 0.884 224 T HN 0.345 nan 8.240 nan 0.000 0.479 225 D N 0.256 120.704 120.400 0.079 0.000 2.162 225 D HA -0.027 4.612 4.640 -0.001 0.000 0.203 225 D C 1.635 177.994 176.300 0.098 0.000 0.967 225 D CA 0.353 54.398 54.000 0.075 0.000 0.840 225 D CB -0.410 40.431 40.800 0.068 0.000 0.972 225 D HN 0.359 nan 8.370 nan 0.000 0.482 226 F N 0.472 120.412 119.950 -0.017 0.000 2.186 226 F HA -0.011 4.515 4.527 -0.001 0.000 0.299 226 F C 1.790 177.582 175.800 -0.013 0.000 1.090 226 F CA 0.845 58.846 58.000 0.000 0.000 1.307 226 F CB -0.267 38.746 39.000 0.022 0.000 1.019 226 F HN 0.097 nan 8.300 nan 0.000 0.489 227 L N 0.458 121.826 121.223 0.241 0.000 2.313 227 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 227 L C 1.911 178.769 176.870 -0.020 0.000 1.119 227 L CA 1.624 56.536 54.840 0.120 0.000 0.809 227 L CB -1.151 40.968 42.059 0.099 0.000 0.933 227 L HN 0.282 nan 8.230 nan 0.000 0.449 228 N N -0.636 118.062 118.700 -0.004 0.000 2.376 228 N HA -0.125 4.614 4.740 -0.001 0.000 0.177 228 N C 1.541 177.014 175.510 -0.061 0.000 1.024 228 N CA 0.512 53.553 53.050 -0.014 0.000 0.893 228 N CB 0.170 38.666 38.487 0.016 0.000 0.980 228 N HN 0.421 nan 8.380 nan 0.000 0.439 229 K N 0.452 120.787 120.400 -0.108 0.000 2.217 229 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 229 K C 2.012 178.483 176.600 -0.214 0.000 1.051 229 K CA 0.546 56.738 56.287 -0.159 0.000 0.952 229 K CB 0.033 32.411 32.500 -0.203 0.000 0.736 229 K HN 0.256 nan 8.250 nan 0.000 0.453 230 M N 0.908 120.353 119.600 -0.258 0.000 2.123 230 M HA -0.108 4.371 4.480 -0.001 0.000 0.263 230 M C 1.882 178.074 176.300 -0.179 0.000 1.069 230 M CA 1.430 56.560 55.300 -0.284 0.000 1.133 230 M CB 0.041 32.459 32.600 -0.304 0.000 1.356 230 M HN 0.059 nan 8.290 nan 0.000 0.415 231 L N -0.104 121.041 121.223 -0.129 0.000 2.017 231 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 231 L C 2.362 179.198 176.870 -0.058 0.000 1.073 231 L CA 1.298 56.090 54.840 -0.079 0.000 0.745 231 L CB -1.108 40.923 42.059 -0.047 0.000 0.894 231 L HN 0.473 nan 8.230 nan 0.000 0.432 232 Q N 0.003 119.768 119.800 -0.058 0.000 2.593 232 Q HA -0.440 3.899 4.340 -0.001 0.000 0.238 232 Q C 1.664 177.639 176.000 -0.042 0.000 1.101 232 Q CA 2.810 58.582 55.803 -0.051 0.000 1.014 232 Q CB -0.623 28.073 28.738 -0.071 0.000 0.951 232 Q HN 0.602 nan 8.270 nan 0.000 0.568 233 N N -0.535 118.135 118.700 -0.051 0.000 2.236 233 N HA 0.137 4.876 4.740 -0.001 0.000 0.196 233 N C -0.199 175.292 175.510 -0.032 0.000 1.114 233 N CA -0.270 52.757 53.050 -0.038 0.000 0.859 233 N CB 0.323 38.786 38.487 -0.039 0.000 0.982 233 N HN 0.109 nan 8.380 nan 0.000 0.493 234 L N 0.830 122.033 121.223 -0.034 0.000 2.452 234 L HA 0.187 4.527 4.340 -0.001 0.000 0.267 234 L C -0.064 176.801 176.870 -0.009 0.000 1.188 234 L CA -0.300 54.528 54.840 -0.020 0.000 0.821 234 L CB 0.383 42.432 42.059 -0.017 0.000 1.102 234 L HN -0.064 nan 8.230 nan 0.000 0.470 235 D N 2.209 122.607 120.400 -0.004 0.000 2.713 235 D HA 0.253 4.892 4.640 -0.001 0.000 0.229 235 D C -0.208 176.094 176.300 0.003 0.000 1.136 235 D CA 0.195 54.194 54.000 -0.003 0.000 1.010 235 D CB 0.461 41.258 40.800 -0.005 0.000 1.084 235 D HN 0.117 nan 8.370 nan 0.000 0.495 236 V N 0.879 120.800 119.914 0.012 0.000 2.881 236 V HA 0.498 4.617 4.120 -0.001 0.000 0.316 236 V C 0.373 176.480 176.094 0.022 0.000 1.070 236 V CA -0.898 61.420 62.300 0.030 0.000 0.976 236 V CB 2.426 34.290 31.823 0.068 0.000 1.038 236 V HN 0.096 nan 8.190 nan 0.000 0.446 237 I N 2.564 123.136 120.570 0.002 0.000 2.410 237 I HA 0.373 4.542 4.170 -0.001 0.000 0.286 237 I C -0.056 176.023 176.117 -0.063 0.000 1.009 237 I CA -0.287 60.989 61.300 -0.040 0.000 1.111 237 I CB 1.547 39.494 38.000 -0.089 0.000 1.262 237 I HN 0.500 nan 8.210 nan 0.000 0.443 238 K N 6.579 126.959 120.400 -0.032 0.000 2.310 238 K HA 0.349 4.669 4.320 -0.001 0.000 0.290 238 K C -0.650 175.835 176.600 -0.191 0.000 1.077 238 K CA -0.487 55.692 56.287 -0.179 0.000 0.922 238 K CB 0.788 33.243 32.500 -0.075 0.000 1.057 238 K HN 0.393 nan 8.250 nan 0.000 0.479 239 V N 8.266 128.049 119.914 -0.219 0.000 2.509 239 V HA -0.044 4.076 4.120 -0.001 0.000 0.297 239 V C -1.411 174.621 176.094 -0.102 0.000 1.014 239 V CA -1.038 61.201 62.300 -0.103 0.000 1.127 239 V CB 0.705 32.546 31.823 0.030 0.000 0.925 239 V HN 0.857 nan 8.190 nan 0.000 0.480 240 P HA -0.207 nan 4.420 nan 0.000 0.222 240 P C 0.763 177.784 177.300 -0.465 0.000 1.159 240 P CA 2.023 64.942 63.100 -0.303 0.000 0.920 240 P CB 0.009 31.566 31.700 -0.238 0.000 0.793 241 F N -2.493 117.459 119.950 0.003 0.000 2.735 241 F HA 0.272 4.798 4.527 -0.001 0.000 0.304 241 F C 0.697 176.498 175.800 0.002 0.000 1.119 241 F CA -0.260 57.743 58.000 0.005 0.000 1.280 241 F CB 0.018 39.024 39.000 0.011 0.000 0.994 241 F HN -0.227 nan 8.300 nan 0.000 0.520 242 L N 1.474 122.753 121.223 0.093 0.000 2.330 242 L HA 0.490 4.829 4.340 -0.001 0.000 0.271 242 L C -1.998 174.841 176.870 -0.051 0.000 1.013 242 L CA -2.103 52.775 54.840 0.064 0.000 0.816 242 L CB 1.338 43.460 42.059 0.103 0.000 1.287 242 L HN -0.255 nan 8.230 nan 0.000 0.435 243 P HA 0.023 nan 4.420 nan 0.000 0.228 243 P C -0.756 176.506 177.300 -0.062 0.000 1.748 243 P CA 0.182 63.262 63.100 -0.034 0.000 0.909 243 P CB -0.395 31.399 31.700 0.157 0.000 1.882 244 F N 2.454 122.113 119.950 -0.484 0.000 2.434 244 F HA 0.378 4.904 4.527 -0.001 0.000 0.367 244 F C -1.146 174.437 175.800 -0.361 0.000 1.093 244 F CA -2.520 55.320 58.000 -0.267 0.000 1.085 244 F CB 0.385 39.309 39.000 -0.127 0.000 1.322 244 F HN -0.101 nan 8.300 nan 0.000 0.452 245 Y N 4.511 124.835 120.300 0.040 0.000 2.335 245 Y HA 0.631 5.180 4.550 -0.002 0.000 0.339 245 Y C -0.256 175.535 175.900 -0.181 0.000 0.987 245 Y CA -1.176 56.870 58.100 -0.090 0.000 1.140 245 Y CB 1.383 39.860 38.460 0.028 0.000 1.173 245 Y HN 0.166 nan 8.280 nan 0.000 0.486 246 V N 3.272 123.096 119.914 -0.150 0.000 2.604 246 V HA 0.732 4.852 4.120 -0.001 0.000 0.305 246 V C -0.175 175.884 176.094 -0.058 0.000 1.043 246 V CA -0.585 61.609 62.300 -0.176 0.000 0.888 246 V CB 2.096 33.701 31.823 -0.364 0.000 0.995 246 V HN 0.958 nan 8.190 nan 0.000 0.429 247 T N 1.620 116.158 114.554 -0.025 0.000 2.787 247 T HA 0.613 4.962 4.350 -0.001 0.000 0.297 247 T C -1.078 173.614 174.700 -0.013 0.000 1.221 247 T CA -0.853 61.241 62.100 -0.010 0.000 1.006 247 T CB 1.288 70.165 68.868 0.014 0.000 1.328 247 T HN 0.196 nan 8.240 nan 0.000 0.509 248 L N 1.501 122.719 121.223 -0.008 0.000 2.416 248 L HA 0.239 4.579 4.340 -0.001 0.000 0.272 248 L C 1.822 178.682 176.870 -0.017 0.000 1.161 248 L CA -0.523 54.314 54.840 -0.006 0.000 0.845 248 L CB 0.165 42.223 42.059 -0.001 0.000 1.119 248 L HN 1.055 nan 8.230 nan 0.000 0.464 249 c N 2.141 120.728 118.600 -0.022 0.000 2.422 249 c HA -0.119 4.451 4.570 -0.001 0.000 0.279 249 c C 1.905 175.974 174.090 -0.034 0.000 1.305 249 c CA 0.489 56.784 56.329 -0.055 0.000 1.757 249 c CB -0.883 41.605 42.510 -0.037 0.000 1.962 249 c HN 0.841 nan 8.230 nan 0.000 0.499 250 N N 1.165 119.860 118.700 -0.008 0.000 2.449 250 N HA -0.000 4.739 4.740 -0.001 0.000 0.191 250 N C 0.334 175.839 175.510 -0.007 0.000 1.161 250 N CA -0.012 53.034 53.050 -0.006 0.000 0.863 250 N CB -0.663 37.826 38.487 0.003 0.000 0.980 250 N HN 0.598 nan 8.380 nan 0.000 0.458 251 N N 0.958 119.653 118.700 -0.008 0.000 2.394 251 N HA -0.091 4.648 4.740 -0.001 0.000 0.282 251 N C 0.414 175.923 175.510 -0.001 0.000 1.351 251 N CA -0.119 52.929 53.050 -0.002 0.000 0.936 251 N CB 0.312 38.801 38.487 0.003 0.000 1.274 251 N HN 0.158 nan 8.380 nan 0.000 0.489 252 S N 2.692 118.392 115.700 -0.001 0.000 2.743 252 S HA 0.054 4.523 4.470 -0.001 0.000 0.230 252 S C 0.991 175.593 174.600 0.003 0.000 0.950 252 S CA -0.032 58.168 58.200 0.001 0.000 0.976 252 S CB 0.257 63.457 63.200 0.001 0.000 0.779 252 S HN 0.639 nan 8.310 nan 0.000 0.487 253 K N 0.405 120.806 120.400 0.003 0.000 2.402 253 K HA 0.375 4.694 4.320 -0.001 0.000 0.204 253 K C -0.240 176.362 176.600 0.004 0.000 1.056 253 K CA -0.203 56.083 56.287 -0.001 0.000 1.069 253 K CB 0.247 32.743 32.500 -0.006 0.000 0.888 253 K HN 0.404 nan 8.250 nan 0.000 0.546 254 L N 4.187 125.424 121.223 0.024 0.000 2.410 254 L HA 0.167 4.506 4.340 -0.001 0.000 0.273 254 L C -1.943 174.968 176.870 0.069 0.000 1.144 254 L CA -1.641 53.236 54.840 0.063 0.000 0.863 254 L CB 0.289 42.404 42.059 0.092 0.000 1.140 254 L HN 0.063 nan 8.230 nan 0.000 0.463 255 P HA 0.177 nan 4.420 nan 0.000 0.276 255 P C -0.720 176.629 177.300 0.082 0.000 1.244 255 P CA -0.508 62.583 63.100 -0.015 0.000 0.801 255 P CB 0.863 32.460 31.700 -0.172 0.000 1.006 256 T N 1.801 116.397 114.554 0.069 0.000 2.845 256 T HA 0.359 4.708 4.350 -0.001 0.000 0.288 256 T C 0.106 174.841 174.700 0.059 0.000 0.980 256 T CA 0.039 62.245 62.100 0.176 0.000 1.071 256 T CB -0.139 68.829 68.868 0.167 0.000 0.941 256 T HN 0.109 nan 8.240 nan 0.000 0.487 257 F N 2.188 122.188 119.950 0.084 0.000 2.429 257 F HA 0.321 4.847 4.527 -0.001 0.000 0.348 257 F C 1.113 176.774 175.800 -0.232 0.000 1.109 257 F CA -0.222 57.690 58.000 -0.148 0.000 1.232 257 F CB 0.659 39.567 39.000 -0.152 0.000 1.157 257 F HN 0.484 nan 8.300 nan 0.000 0.564 258 E N 3.649 123.683 120.200 -0.276 0.000 2.302 258 E HA 0.347 4.696 4.350 -0.001 0.000 0.263 258 E C -1.771 174.618 176.600 -0.352 0.000 0.897 258 E CA -0.473 55.829 56.400 -0.164 0.000 0.809 258 E CB 0.845 30.574 29.700 0.047 0.000 1.270 258 E HN 0.388 nan 8.360 nan 0.000 0.410 259 F N 1.699 121.736 119.950 0.146 0.000 2.450 259 F HA 0.569 5.096 4.527 -0.001 0.000 0.332 259 F C 0.492 176.348 175.800 0.094 0.000 1.093 259 F CA -0.512 57.535 58.000 0.078 0.000 1.003 259 F CB 2.106 41.123 39.000 0.029 0.000 1.151 259 F HN 0.208 nan 8.300 nan 0.000 0.474 260 T N -1.365 113.318 114.554 0.214 0.000 2.883 260 T HA 0.816 5.165 4.350 -0.001 0.000 0.301 260 T C -0.686 174.062 174.700 0.080 0.000 1.158 260 T CA -0.872 61.273 62.100 0.075 0.000 1.007 260 T CB 1.762 70.635 68.868 0.010 0.000 1.186 260 T HN 0.807 nan 8.240 nan 0.000 0.499 261 S N 0.127 115.848 115.700 0.036 0.000 2.752 261 S HA 0.488 4.957 4.470 -0.001 0.000 0.284 261 S C 0.631 175.235 174.600 0.007 0.000 1.189 261 S CA -0.957 57.265 58.200 0.037 0.000 0.835 261 S CB 1.171 64.414 63.200 0.072 0.000 1.192 261 S HN 0.706 nan 8.310 nan 0.000 0.506 262 E N 1.110 121.317 120.200 0.012 0.000 2.065 262 E HA -0.243 4.106 4.350 -0.001 0.000 0.201 262 E C 1.382 177.981 176.600 -0.001 0.000 1.016 262 E CA 2.273 58.676 56.400 0.004 0.000 0.818 262 E CB -0.504 29.202 29.700 0.010 0.000 0.749 262 E HN 0.695 nan 8.360 nan 0.000 0.453 263 N N -0.585 118.123 118.700 0.014 0.000 2.333 263 N HA 0.057 4.796 4.740 -0.001 0.000 0.178 263 N C 0.445 175.938 175.510 -0.028 0.000 1.018 263 N CA 0.935 53.996 53.050 0.017 0.000 0.882 263 N CB 0.549 39.073 38.487 0.061 0.000 0.984 263 N HN 0.102 nan 8.380 nan 0.000 0.434 264 G N -0.664 108.079 108.800 -0.096 0.000 2.684 264 G HA2 0.505 4.464 3.960 -0.001 0.000 0.290 264 G HA3 0.505 4.464 3.960 -0.001 0.000 0.290 264 G C -1.849 172.738 174.900 -0.521 0.000 1.425 264 G CA -0.683 44.221 45.100 -0.326 0.000 0.822 264 G HN -0.027 nan 8.290 nan 0.000 0.482 265 K N 0.273 120.252 120.400 -0.702 0.000 2.507 265 K HA 0.552 4.871 4.320 -0.001 0.000 0.252 265 K C -1.744 174.503 176.600 -0.587 0.000 0.943 265 K CA -0.735 55.258 56.287 -0.491 0.000 0.808 265 K CB 1.476 33.864 32.500 -0.186 0.000 1.142 265 K HN 0.497 nan 8.250 nan 0.000 0.426 266 Y N 1.972 122.354 120.300 0.137 0.000 2.345 266 Y HA 0.219 4.768 4.550 -0.001 0.000 0.331 266 Y C 0.387 176.491 175.900 0.340 0.000 0.959 266 Y CA -0.944 57.262 58.100 0.177 0.000 1.204 266 Y CB 1.725 40.203 38.460 0.031 0.000 1.135 266 Y HN 0.475 nan 8.280 nan 0.000 0.477 267 T N 0.822 115.649 114.554 0.455 0.000 2.902 267 T HA 0.688 5.037 4.350 -0.001 0.000 0.283 267 T C -1.040 173.928 174.700 0.447 0.000 1.009 267 T CA -0.787 61.537 62.100 0.374 0.000 1.051 267 T CB 1.779 70.799 68.868 0.253 0.000 0.999 267 T HN 0.454 nan 8.240 nan 0.000 0.474 268 L N 3.005 124.500 121.223 0.453 0.000 2.427 268 L HA 0.416 4.755 4.340 -0.001 0.000 0.264 268 L C -0.289 176.935 176.870 0.590 0.000 0.989 268 L CA -0.460 54.653 54.840 0.455 0.000 0.865 268 L CB 1.260 43.621 42.059 0.504 0.000 1.209 268 L HN 0.846 nan 8.230 nan 0.000 0.430 269 E N 4.468 124.980 120.200 0.520 0.000 2.280 269 E HA 0.439 4.788 4.350 -0.001 0.000 0.261 269 E C -2.403 174.308 176.600 0.185 0.000 1.088 269 E CA -2.049 54.590 56.400 0.399 0.000 0.915 269 E CB -0.013 29.847 29.700 0.266 0.000 1.141 269 E HN 0.283 nan 8.360 nan 0.000 0.433 270 P HA -0.256 nan 4.420 nan 0.000 0.216 270 P C 1.200 178.179 177.300 -0.536 0.000 1.157 270 P CA 2.355 65.072 63.100 -0.638 0.000 0.880 270 P CB -0.046 31.487 31.700 -0.278 0.000 0.791 271 E N -1.666 118.361 120.200 -0.289 0.000 2.444 271 E HA -0.241 4.108 4.350 -0.001 0.000 0.204 271 E C 0.795 177.122 176.600 -0.454 0.000 1.049 271 E CA 1.248 57.441 56.400 -0.345 0.000 0.872 271 E CB -0.796 28.693 29.700 -0.352 0.000 0.791 271 E HN 0.361 nan 8.360 nan 0.000 0.548 272 Y N -0.742 119.492 120.300 -0.110 0.000 2.535 272 Y HA 0.084 4.633 4.550 -0.001 0.000 0.266 272 Y C 1.127 177.083 175.900 0.094 0.000 1.088 272 Y CA 0.240 58.351 58.100 0.019 0.000 1.285 272 Y CB 0.353 38.873 38.460 0.100 0.000 1.166 272 Y HN 0.242 nan 8.280 nan 0.000 0.525 273 Y N -1.694 118.743 120.300 0.230 0.000 2.555 273 Y HA 0.546 5.096 4.550 -0.001 0.000 0.259 273 Y C -0.595 175.380 175.900 0.124 0.000 1.179 273 Y CA -0.948 57.262 58.100 0.183 0.000 1.230 273 Y CB -0.589 38.004 38.460 0.222 0.000 1.146 273 Y HN -0.213 nan 8.280 nan 0.000 0.526 274 L N 2.510 123.696 121.223 -0.063 0.000 2.272 274 L HA 0.398 4.737 4.340 -0.001 0.000 0.289 274 L C -0.267 176.564 176.870 -0.066 0.000 1.032 274 L CA -0.611 54.182 54.840 -0.080 0.000 0.810 274 L CB 1.497 43.411 42.059 -0.242 0.000 1.205 274 L HN 0.157 nan 8.230 nan 0.000 0.422 275 Q N 3.008 122.808 119.800 0.001 0.000 2.290 275 Q HA 0.259 4.599 4.340 -0.001 0.000 0.259 275 Q C -0.662 175.326 176.000 -0.020 0.000 0.941 275 Q CA -0.689 55.123 55.803 0.015 0.000 0.912 275 Q CB 1.588 30.375 28.738 0.081 0.000 1.244 275 Q HN 0.444 nan 8.270 nan 0.000 0.441 276 H N 3.864 122.956 119.070 0.036 0.000 3.004 276 H HA 0.060 4.615 4.556 -0.001 0.000 0.316 276 H C 0.481 175.837 175.328 0.047 0.000 1.014 276 H CA 0.568 56.635 56.048 0.031 0.000 1.454 276 H CB 0.350 30.119 29.762 0.011 0.000 1.472 276 H HN 0.475 nan 8.280 nan 0.000 0.571 277 I N 0.646 121.309 120.570 0.157 0.000 2.934 277 I HA 0.187 4.356 4.170 -0.001 0.000 0.312 277 I C 0.965 177.152 176.117 0.117 0.000 1.342 277 I CA -0.546 60.836 61.300 0.135 0.000 0.946 277 I CB 0.797 38.894 38.000 0.161 0.000 2.034 277 I HN 0.278 nan 8.210 nan 0.000 0.604 278 E N 2.322 122.589 120.200 0.113 0.000 2.110 278 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 278 E C 1.199 177.832 176.600 0.055 0.000 0.988 278 E CA 1.884 58.330 56.400 0.077 0.000 0.804 278 E CB 0.107 29.836 29.700 0.048 0.000 0.745 278 E HN 0.695 nan 8.360 nan 0.000 0.458 279 D N -1.195 119.236 120.400 0.051 0.000 2.218 279 D HA -0.108 4.531 4.640 -0.001 0.000 0.204 279 D C 1.761 178.089 176.300 0.048 0.000 0.976 279 D CA 1.057 55.081 54.000 0.039 0.000 0.853 279 D CB 0.231 41.049 40.800 0.030 0.000 0.939 279 D HN 0.083 nan 8.370 nan 0.000 0.481 280 V N -0.529 119.426 119.914 0.068 0.000 2.302 280 V HA 0.198 4.317 4.120 -0.001 0.000 0.243 280 V C 1.277 177.408 176.094 0.061 0.000 1.036 280 V CA 1.325 63.673 62.300 0.079 0.000 1.020 280 V CB -0.324 31.576 31.823 0.128 0.000 0.657 280 V HN 0.251 nan 8.190 nan 0.000 0.453 281 G N -0.172 108.663 108.800 0.058 0.000 2.742 281 G HA2 0.535 4.494 3.960 -0.001 0.000 0.296 281 G HA3 0.535 4.494 3.960 -0.001 0.000 0.296 281 G C -3.327 171.599 174.900 0.044 0.000 1.436 281 G CA -1.135 43.991 45.100 0.042 0.000 0.928 281 G HN -0.011 nan 8.290 nan 0.000 0.520 282 P HA 0.134 nan 4.420 nan 0.000 0.260 282 P C 1.109 178.433 177.300 0.040 0.000 1.172 282 P CA 1.702 64.822 63.100 0.034 0.000 0.760 282 P CB 0.859 32.572 31.700 0.022 0.000 0.773 283 G N 1.619 110.454 108.800 0.058 0.000 2.155 283 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 283 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 283 G C -0.157 174.783 174.900 0.067 0.000 0.983 283 G CA -0.293 44.848 45.100 0.069 0.000 0.676 283 G HN 0.454 nan 8.290 nan 0.000 0.528 284 L N 0.066 121.331 121.223 0.070 0.000 2.357 284 L HA 0.762 5.101 4.340 -0.001 0.000 0.273 284 L C 0.636 177.528 176.870 0.035 0.000 1.080 284 L CA -0.837 54.028 54.840 0.043 0.000 0.803 284 L CB 1.409 43.491 42.059 0.038 0.000 1.174 284 L HN 0.251 nan 8.230 nan 0.000 0.443 285 c N 3.391 121.984 118.600 -0.012 0.000 2.889 285 c HA 0.767 5.336 4.570 -0.001 0.000 0.307 285 c C -0.009 174.092 174.090 0.019 0.000 1.251 285 c CA -1.002 55.298 56.329 -0.048 0.000 1.593 285 c CB 1.801 44.220 42.510 -0.152 0.000 2.104 285 c HN 0.847 nan 8.230 nan 0.000 0.476 286 M N 1.512 121.157 119.600 0.075 0.000 2.528 286 M HA 0.680 5.159 4.480 -0.001 0.000 0.321 286 M C -1.378 175.039 176.300 0.195 0.000 1.153 286 M CA -0.413 54.981 55.300 0.157 0.000 0.951 286 M CB 0.928 33.713 32.600 0.307 0.000 1.705 286 M HN 0.379 nan 8.290 nan 0.000 0.451 287 L N 2.886 124.267 121.223 0.263 0.000 2.315 287 L HA 0.207 4.547 4.340 -0.001 0.000 0.283 287 L C 0.466 177.530 176.870 0.325 0.000 1.089 287 L CA -0.338 54.699 54.840 0.330 0.000 0.833 287 L CB 0.337 42.562 42.059 0.276 0.000 1.170 287 L HN 0.842 nan 8.230 nan 0.000 0.442 288 N N 4.678 123.566 118.700 0.314 0.000 2.926 288 N HA 0.169 4.908 4.740 -0.001 0.000 0.284 288 N C -0.588 175.049 175.510 0.212 0.000 1.303 288 N CA 0.254 53.457 53.050 0.255 0.000 1.062 288 N CB -0.424 38.202 38.487 0.231 0.000 1.389 288 N HN 0.436 nan 8.380 nan 0.000 0.538 289 I N 0.811 121.497 120.570 0.194 0.000 2.436 289 I HA 0.290 4.459 4.170 -0.001 0.000 0.289 289 I C -0.250 175.956 176.117 0.148 0.000 1.010 289 I CA -0.907 60.463 61.300 0.118 0.000 1.098 289 I CB 1.635 39.664 38.000 0.048 0.000 1.266 289 I HN -0.181 nan 8.210 nan 0.000 0.434 290 I N 3.875 124.530 120.570 0.142 0.000 2.664 290 I HA 0.447 4.616 4.170 -0.001 0.000 0.308 290 I C 0.776 176.964 176.117 0.118 0.000 0.984 290 I CA -0.711 60.689 61.300 0.166 0.000 1.213 290 I CB 1.651 39.736 38.000 0.142 0.000 1.379 290 I HN 0.606 nan 8.210 nan 0.000 0.501 291 G N 5.027 113.910 108.800 0.138 0.000 2.415 291 G HA2 0.557 4.516 3.960 -0.001 0.000 0.317 291 G HA3 0.557 4.516 3.960 -0.001 0.000 0.317 291 G C -1.347 173.598 174.900 0.075 0.000 1.152 291 G CA -0.105 45.052 45.100 0.095 0.000 0.956 291 G HN 0.340 nan 8.290 nan 0.000 0.458 292 L N 1.937 123.189 121.223 0.049 0.000 2.409 292 L HA 0.667 5.006 4.340 -0.001 0.000 0.262 292 L C -1.548 175.352 176.870 0.051 0.000 0.992 292 L CA -1.024 53.840 54.840 0.041 0.000 0.817 292 L CB 2.565 44.671 42.059 0.078 0.000 1.350 292 L HN 0.350 nan 8.230 nan 0.000 0.411 293 D N 3.389 123.790 120.400 0.001 0.000 2.492 293 D HA 0.391 5.030 4.640 -0.001 0.000 0.248 293 D C -0.571 175.728 176.300 -0.002 0.000 1.101 293 D CA 0.081 54.107 54.000 0.045 0.000 0.840 293 D CB 1.364 42.170 40.800 0.011 0.000 1.209 293 D HN 0.149 nan 8.370 nan 0.000 0.524 294 F N 1.430 121.332 119.950 -0.081 0.000 2.321 294 F HA 0.317 4.843 4.527 -0.002 0.000 0.318 294 F C -0.739 175.031 175.800 -0.050 0.000 1.129 294 F CA -1.796 56.162 58.000 -0.070 0.000 1.074 294 F CB -0.436 38.502 39.000 -0.104 0.000 1.432 294 F HN 0.177 nan 8.300 nan 0.000 0.502 295 P HA -0.034 nan 4.420 nan 0.000 0.217 295 P C -0.151 177.189 177.300 0.067 0.000 1.151 295 P CA 0.983 64.129 63.100 0.077 0.000 0.828 295 P CB 0.342 32.078 31.700 0.060 0.000 0.788 296 V N 1.276 121.232 119.914 0.071 0.000 2.483 296 V HA 0.340 4.459 4.120 -0.001 0.000 0.295 296 V C -2.337 173.769 176.094 0.019 0.000 1.035 296 V CA -2.834 59.487 62.300 0.034 0.000 0.896 296 V CB 1.365 33.197 31.823 0.014 0.000 0.986 296 V HN -0.077 nan 8.190 nan 0.000 0.447 297 P HA 0.033 nan 4.420 nan 0.000 0.259 297 P C -0.618 176.625 177.300 -0.095 0.000 1.155 297 P CA 0.686 63.767 63.100 -0.032 0.000 0.759 297 P CB -0.007 31.697 31.700 0.007 0.000 0.753 298 T N 3.268 117.694 114.554 -0.212 0.000 2.916 298 T HA 0.582 4.931 4.350 -0.001 0.000 0.305 298 T C -0.664 173.767 174.700 -0.449 0.000 1.119 298 T CA -0.180 61.724 62.100 -0.327 0.000 1.008 298 T CB 0.864 69.315 68.868 -0.694 0.000 1.129 298 T HN 0.013 nan 8.240 nan 0.000 0.480 299 F N 1.141 120.906 119.950 -0.309 0.000 2.507 299 F HA 0.683 5.209 4.527 -0.001 0.000 0.327 299 F C 0.077 175.676 175.800 -0.335 0.000 1.068 299 F CA -1.211 56.625 58.000 -0.272 0.000 0.965 299 F CB 1.347 40.191 39.000 -0.260 0.000 1.192 299 F HN 0.288 nan 8.300 nan 0.000 0.476 300 I N 3.948 124.469 120.570 -0.082 0.000 2.382 300 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 300 I C -0.970 175.064 176.117 -0.138 0.000 1.007 300 I CA -0.509 60.713 61.300 -0.129 0.000 1.142 300 I CB 1.363 39.330 38.000 -0.055 0.000 1.289 300 I HN 0.320 nan 8.210 nan 0.000 0.453 301 L N 6.891 127.949 121.223 -0.274 0.000 2.356 301 L HA 0.379 4.718 4.340 -0.001 0.000 0.282 301 L C 0.967 177.777 176.870 -0.100 0.000 1.132 301 L CA -0.213 54.418 54.840 -0.348 0.000 0.923 301 L CB 0.006 41.480 42.059 -0.976 0.000 1.278 301 L HN 0.667 nan 8.230 nan 0.000 0.436 302 G N 0.792 109.600 108.800 0.012 0.000 2.574 302 G HA2 0.126 4.085 3.960 -0.001 0.000 0.248 302 G HA3 0.126 4.085 3.960 -0.001 0.000 0.248 302 G C 0.331 175.311 174.900 0.135 0.000 1.422 302 G CA -0.258 44.884 45.100 0.071 0.000 1.051 302 G HN 0.468 nan 8.290 nan 0.000 0.560 303 D N 0.581 121.056 120.400 0.125 0.000 2.157 303 D HA -0.117 4.522 4.640 -0.001 0.000 0.191 303 D C -0.128 176.266 176.300 0.156 0.000 1.004 303 D CA 1.700 55.792 54.000 0.154 0.000 0.854 303 D CB -1.235 39.666 40.800 0.168 0.000 0.936 303 D HN 0.133 nan 8.370 nan 0.000 0.446 304 P HA -0.187 nan 4.420 nan 0.000 0.215 304 P C 1.517 178.935 177.300 0.197 0.000 1.163 304 P CA 0.942 64.163 63.100 0.202 0.000 0.894 304 P CB -0.178 31.656 31.700 0.223 0.000 0.791 305 F N -0.186 119.802 119.950 0.063 0.000 2.043 305 F HA -0.230 4.296 4.527 -0.001 0.000 0.297 305 F C 2.194 178.046 175.800 0.087 0.000 1.121 305 F CA 1.867 59.904 58.000 0.061 0.000 1.199 305 F CB -0.880 38.101 39.000 -0.032 0.000 0.968 305 F HN -0.221 nan 8.300 nan 0.000 0.478 306 M N -0.556 119.148 119.600 0.172 0.000 2.539 306 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 306 M C 2.050 178.334 176.300 -0.027 0.000 1.069 306 M CA 1.175 56.521 55.300 0.076 0.000 1.081 306 M CB -0.395 32.270 32.600 0.108 0.000 1.412 306 M HN 0.088 nan 8.290 nan 0.000 0.482 307 R N 0.224 120.710 120.500 -0.024 0.000 2.148 307 R HA -0.049 4.290 4.340 -0.001 0.000 0.223 307 R C 2.214 178.460 176.300 -0.091 0.000 1.088 307 R CA 0.956 57.038 56.100 -0.030 0.000 0.985 307 R CB 0.074 30.419 30.300 0.073 0.000 0.880 307 R HN 0.290 nan 8.270 nan 0.000 0.451 308 K N -0.827 119.398 120.400 -0.292 0.000 2.166 308 K HA 0.007 4.327 4.320 -0.001 0.000 0.201 308 K C -0.451 175.774 176.600 -0.625 0.000 1.052 308 K CA 0.690 56.602 56.287 -0.625 0.000 0.969 308 K CB 0.417 32.164 32.500 -1.255 0.000 0.761 308 K HN -0.036 nan 8.250 nan 0.000 0.459 309 Y N 0.072 120.168 120.300 -0.341 0.000 2.328 309 Y HA 0.210 4.759 4.550 -0.001 0.000 0.337 309 Y C -0.415 175.468 175.900 -0.027 0.000 0.966 309 Y CA -1.458 56.498 58.100 -0.240 0.000 1.136 309 Y CB 0.900 39.017 38.460 -0.571 0.000 1.170 309 Y HN -0.077 nan 8.280 nan 0.000 0.470 310 F N 4.204 124.225 119.950 0.119 0.000 2.578 310 F HA 0.312 4.838 4.527 -0.001 0.000 0.376 310 F C 0.244 176.083 175.800 0.065 0.000 1.085 310 F CA -0.286 57.811 58.000 0.162 0.000 1.260 310 F CB 0.345 39.509 39.000 0.274 0.000 1.095 310 F HN 0.492 nan 8.300 nan 0.000 0.573 311 T N 4.106 118.333 114.554 -0.544 0.000 2.841 311 T HA 0.709 5.058 4.350 -0.001 0.000 0.283 311 T C -0.927 173.265 174.700 -0.847 0.000 1.000 311 T CA -0.914 60.812 62.100 -0.623 0.000 0.977 311 T CB 1.512 70.178 68.868 -0.337 0.000 0.979 311 T HN 0.426 nan 8.240 nan 0.000 0.446 312 V N 2.924 122.269 119.914 -0.948 0.000 2.487 312 V HA 0.544 4.663 4.120 -0.001 0.000 0.298 312 V C -1.298 174.264 176.094 -0.887 0.000 1.028 312 V CA -0.854 61.019 62.300 -0.711 0.000 0.860 312 V CB 1.179 32.689 31.823 -0.521 0.000 0.991 312 V HN 0.890 nan 8.190 nan 0.000 0.427 313 F N 2.883 122.336 119.950 -0.827 0.000 2.366 313 F HA 0.467 4.993 4.527 -0.001 0.000 0.366 313 F C 0.102 175.399 175.800 -0.840 0.000 1.096 313 F CA -0.710 56.500 58.000 -1.317 0.000 1.060 313 F CB 1.291 38.732 39.000 -2.598 0.000 1.282 313 F HN 0.377 nan 8.300 nan 0.000 0.450 314 D N 2.767 123.137 120.400 -0.049 0.000 2.441 314 D HA 0.163 4.802 4.640 -0.001 0.000 0.231 314 D C 0.262 176.778 176.300 0.361 0.000 1.073 314 D CA -0.267 53.842 54.000 0.182 0.000 0.850 314 D CB 0.732 41.674 40.800 0.237 0.000 1.062 314 D HN 0.399 nan 8.370 nan 0.000 0.524 315 Y N 1.782 122.237 120.300 0.258 0.000 2.206 315 Y HA -0.100 4.449 4.550 -0.001 0.000 0.292 315 Y C 2.024 178.000 175.900 0.126 0.000 1.123 315 Y CA 0.590 58.736 58.100 0.077 0.000 1.142 315 Y CB 0.079 38.407 38.460 -0.220 0.000 1.006 315 Y HN 0.370 nan 8.280 nan 0.000 0.518 316 D N 0.250 120.835 120.400 0.307 0.000 2.127 316 D HA -0.195 4.444 4.640 -0.001 0.000 0.190 316 D C 0.920 177.419 176.300 0.332 0.000 1.000 316 D CA 1.622 55.776 54.000 0.257 0.000 0.839 316 D CB -0.441 40.468 40.800 0.181 0.000 0.955 316 D HN 0.363 nan 8.370 nan 0.000 0.446 317 N N 0.113 118.988 118.700 0.291 0.000 2.276 317 N HA -0.030 4.709 4.740 -0.001 0.000 0.212 317 N C -0.400 175.323 175.510 0.354 0.000 1.127 317 N CA -0.054 53.152 53.050 0.260 0.000 0.834 317 N CB -0.141 38.410 38.487 0.107 0.000 1.014 317 N HN 0.385 nan 8.380 nan 0.000 0.491 318 H N -0.042 119.184 119.070 0.260 0.000 2.557 318 H HA -0.155 4.400 4.556 -0.002 0.000 0.319 318 H C -0.289 175.150 175.328 0.185 0.000 1.102 318 H CA 0.945 57.130 56.048 0.228 0.000 1.126 318 H CB -1.496 28.291 29.762 0.041 0.000 1.498 318 H HN 0.390 nan 8.280 nan 0.000 0.411 319 S N -1.614 114.312 115.700 0.378 0.000 2.638 319 S HA 0.693 5.162 4.470 -0.001 0.000 0.274 319 S C -0.295 174.473 174.600 0.279 0.000 1.157 319 S CA -0.948 57.438 58.200 0.310 0.000 0.826 319 S CB 3.167 66.555 63.200 0.312 0.000 1.139 319 S HN 0.060 nan 8.310 nan 0.000 0.474 320 V N 0.755 120.711 119.914 0.070 0.000 2.513 320 V HA 0.813 4.932 4.120 -0.001 0.000 0.299 320 V C 0.636 176.446 176.094 -0.473 0.000 1.035 320 V CA -0.166 61.966 62.300 -0.281 0.000 0.889 320 V CB 1.455 33.077 31.823 -0.335 0.000 0.988 320 V HN 1.202 nan 8.190 nan 0.000 0.440 321 G N 4.140 112.461 108.800 -0.798 0.000 2.470 321 G HA2 0.778 4.737 3.960 -0.001 0.000 0.320 321 G HA3 0.778 4.737 3.960 -0.001 0.000 0.320 321 G C -1.149 173.315 174.900 -0.728 0.000 1.245 321 G CA -0.475 43.964 45.100 -1.103 0.000 0.935 321 G HN 0.598 nan 8.290 nan 0.000 0.476 322 I N 1.330 121.601 120.570 -0.497 0.000 2.499 322 I HA 0.678 4.847 4.170 -0.001 0.000 0.288 322 I C 0.044 176.131 176.117 -0.049 0.000 1.048 322 I CA -0.671 60.455 61.300 -0.289 0.000 1.062 322 I CB 2.307 40.057 38.000 -0.416 0.000 1.238 322 I HN 0.647 nan 8.210 nan 0.000 0.426 323 A N 5.112 127.991 122.820 0.099 0.000 2.549 323 A HA 0.691 5.010 4.320 -0.001 0.000 0.297 323 A C -1.252 176.566 177.584 0.390 0.000 1.061 323 A CA -0.685 51.498 52.037 0.243 0.000 0.690 323 A CB 1.444 20.494 19.000 0.082 0.000 1.287 323 A HN 0.616 nan 8.150 nan 0.000 0.402 324 L N 2.051 123.470 121.223 0.327 0.000 2.660 324 L HA 0.373 4.712 4.340 -0.001 0.000 0.272 324 L C 1.003 177.983 176.870 0.182 0.000 1.194 324 L CA 0.996 55.904 54.840 0.113 0.000 0.945 324 L CB -0.102 41.988 42.059 0.051 0.000 1.212 324 L HN 0.990 nan 8.230 nan 0.000 0.490 325 A N 5.537 128.448 122.820 0.151 0.000 2.520 325 A HA 0.139 4.458 4.320 -0.001 0.000 0.235 325 A C 0.453 178.170 177.584 0.222 0.000 1.065 325 A CA -0.331 51.874 52.037 0.280 0.000 0.764 325 A CB 0.036 19.170 19.000 0.222 0.000 1.002 325 A HN 0.627 nan 8.150 nan 0.000 0.502 326 K N 1.447 122.012 120.400 0.275 0.000 2.448 326 K HA 0.014 4.333 4.320 -0.001 0.000 0.278 326 K C 1.215 177.920 176.600 0.176 0.000 1.009 326 K CA 0.021 56.395 56.287 0.145 0.000 0.995 326 K CB 0.786 33.296 32.500 0.017 0.000 0.917 326 K HN 0.737 nan 8.250 nan 0.000 0.481 327 K N 1.910 122.385 120.400 0.125 0.000 2.009 327 K HA -0.104 4.216 4.320 -0.001 0.000 0.210 327 K C 0.212 176.938 176.600 0.209 0.000 1.049 327 K CA 1.370 57.752 56.287 0.158 0.000 0.929 327 K CB 0.157 32.721 32.500 0.106 0.000 0.714 327 K HN 0.614 nan 8.250 nan 0.000 0.440 328 N N 0.107 118.880 118.700 0.122 0.000 2.260 328 N HA 0.209 4.948 4.740 -0.001 0.000 0.293 328 N C -0.529 174.989 175.510 0.013 0.000 1.058 328 N CA -0.412 52.709 53.050 0.118 0.000 0.824 328 N CB 2.180 40.749 38.487 0.137 0.000 1.551 328 N HN -0.095 nan 8.380 nan 0.000 0.475 329 L N 0.000 121.212 121.223 -0.019 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 329 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 329 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502