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 3c6m_1_B DATA FIRST_RESID 4 DATA SEQUENCE SRHSTLDFML GXXXXXETIL KGLQSIFQEQ GMAESVHTWQ DHGYLATYTN DATA SEQUENCE KNGSFANLRI YPHGLVLLDL QSXXXXXXGK EEIDSILNKV EERMKELSXX DATA SEQUENCE XXXRVKRLPP IVRGGAIDRY WPTADGRLVE YDIDEVVYDE DSPYQNIKIL DATA SEQUENCE HSKQFGNILI LSGDVNLAES DLAYTRAIMG SGKEDYTGKD VLILGGGDGG DATA SEQUENCE ILCEIVKLKP KMVTMVEIDQ MVIDGCKKYM RKTCGDVLDN LKGDCYQVLI DATA SEQUENCE EDCIPVLKRY AKEGREFDYV INDLTAVPIS TSXXXXSTWE FLRLILDLSM DATA SEQUENCE KVLKQDGKYF TQGNCVNLTE ALSLYEEQLG RLYCPVEFSK EIVCVPSYLE DATA SEQUENCE LWVFYTVWKK AK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.640 174.600 0.066 0.000 1.055 4 S CA 0.000 58.236 58.200 0.060 0.000 1.107 4 S CB 0.000 63.231 63.200 0.051 0.000 0.593 5 R N 1.567 122.106 120.500 0.064 0.000 2.198 5 R HA 0.428 4.768 4.340 -0.001 0.000 0.339 5 R C -1.409 174.935 176.300 0.073 0.000 1.020 5 R CA -0.255 55.882 56.100 0.062 0.000 0.864 5 R CB 0.286 30.609 30.300 0.039 0.000 1.105 5 R HN 0.458 nan 8.270 nan 0.000 0.463 6 H N 1.911 120.961 119.070 -0.033 0.000 2.661 6 H HA 0.298 4.853 4.556 -0.001 0.000 0.290 6 H C -0.960 174.337 175.328 -0.052 0.000 1.082 6 H CA -0.107 55.904 56.048 -0.061 0.000 1.234 6 H CB 0.771 30.493 29.762 -0.066 0.000 1.387 6 H HN 0.426 nan 8.280 nan 0.000 0.476 7 S N 3.108 118.561 115.700 -0.412 0.000 2.585 7 S HA 0.500 4.969 4.470 -0.001 0.000 0.277 7 S C -0.190 174.156 174.600 -0.424 0.000 1.241 7 S CA -0.438 57.574 58.200 -0.314 0.000 1.041 7 S CB 1.236 64.334 63.200 -0.170 0.000 0.987 7 S HN 0.816 nan 8.310 nan 0.000 0.512 8 T N -0.202 114.198 114.554 -0.256 0.000 2.896 8 T HA 0.773 5.122 4.350 -0.001 0.000 0.297 8 T C -1.315 173.306 174.700 -0.133 0.000 1.108 8 T CA -0.833 61.149 62.100 -0.196 0.000 1.004 8 T CB 1.336 70.114 68.868 -0.150 0.000 1.159 8 T HN 0.349 nan 8.240 nan 0.000 0.499 9 L N 1.713 122.869 121.223 -0.112 0.000 2.562 9 L HA 0.611 4.950 4.340 -0.001 0.000 0.266 9 L C -2.067 174.659 176.870 -0.240 0.000 0.949 9 L CA -0.352 54.372 54.840 -0.194 0.000 0.879 9 L CB 2.002 43.986 42.059 -0.126 0.000 1.278 9 L HN 0.814 nan 8.230 nan 0.000 0.404 10 D N 4.482 124.651 120.400 -0.386 0.000 2.362 10 D HA 0.617 5.257 4.640 -0.001 0.000 0.247 10 D C -1.195 174.816 176.300 -0.481 0.000 1.050 10 D CA 0.424 54.270 54.000 -0.258 0.000 0.839 10 D CB 1.650 42.378 40.800 -0.120 0.000 1.283 10 D HN 0.204 nan 8.370 nan 0.000 0.477 11 F N 1.038 121.008 119.950 0.033 0.000 2.539 11 F HA 0.450 4.976 4.527 -0.001 0.000 0.318 11 F C -0.337 175.479 175.800 0.026 0.000 1.135 11 F CA -0.989 57.027 58.000 0.028 0.000 0.915 11 F CB 1.522 40.541 39.000 0.031 0.000 1.176 11 F HN -0.069 nan 8.300 nan 0.000 0.440 12 M N 5.260 124.974 119.600 0.189 0.000 2.085 12 M HA 0.529 5.008 4.480 -0.001 0.000 0.309 12 M C -1.051 175.316 176.300 0.111 0.000 0.947 12 M CA -0.170 55.198 55.300 0.114 0.000 0.918 12 M CB 1.436 34.078 32.600 0.070 0.000 1.504 12 M HN 0.393 nan 8.290 nan 0.000 0.420 13 L N 0.653 121.932 121.223 0.095 0.000 2.286 13 L HA 0.983 5.323 4.340 -0.001 0.000 0.265 13 L C 0.943 177.854 176.870 0.067 0.000 1.012 13 L CA -1.005 53.881 54.840 0.077 0.000 0.818 13 L CB 1.717 43.815 42.059 0.064 0.000 1.337 13 L HN 0.749 nan 8.230 nan 0.000 0.438 21 T N 1.839 116.376 114.554 -0.028 0.000 2.746 21 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 21 T C 1.824 176.497 174.700 -0.045 0.000 1.039 21 T CA 1.674 63.756 62.100 -0.030 0.000 1.142 21 T CB -0.189 68.672 68.868 -0.011 0.000 0.866 21 T HN 0.178 nan 8.240 nan 0.000 0.444 22 I N 0.757 121.301 120.570 -0.043 0.000 2.226 22 I HA -0.116 4.054 4.170 -0.001 0.000 0.245 22 I C 2.433 178.516 176.117 -0.057 0.000 1.100 22 I CA 0.972 62.240 61.300 -0.052 0.000 1.374 22 I CB -0.408 37.571 38.000 -0.036 0.000 1.057 22 I HN 0.183 nan 8.210 nan 0.000 0.413 23 L N 0.931 122.097 121.223 -0.096 0.000 2.012 23 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 23 L C 2.580 179.413 176.870 -0.061 0.000 1.073 23 L CA 1.884 56.654 54.840 -0.115 0.000 0.748 23 L CB -0.407 41.458 42.059 -0.325 0.000 0.891 23 L HN 0.292 nan 8.230 nan 0.000 0.431 24 K N -0.695 119.661 120.400 -0.074 0.000 2.147 24 K HA -0.111 4.209 4.320 -0.001 0.000 0.205 24 K C 1.896 178.484 176.600 -0.019 0.000 1.049 24 K CA 1.196 57.459 56.287 -0.039 0.000 0.936 24 K CB -0.341 32.134 32.500 -0.042 0.000 0.722 24 K HN 0.457 nan 8.250 nan 0.000 0.446 25 G N 1.266 110.049 108.800 -0.029 0.000 2.421 25 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 25 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 25 G C 1.505 176.394 174.900 -0.018 0.000 1.143 25 G CA 0.197 45.278 45.100 -0.031 0.000 0.784 25 G HN 0.066 nan 8.290 nan 0.000 0.541 26 L N -0.637 120.591 121.223 0.008 0.000 2.168 26 L HA 0.059 4.398 4.340 -0.001 0.000 0.203 26 L C 2.984 179.943 176.870 0.148 0.000 1.078 26 L CA 0.422 55.299 54.840 0.061 0.000 0.780 26 L CB -0.533 41.585 42.059 0.097 0.000 0.939 26 L HN 0.197 nan 8.230 nan 0.000 0.451 27 Q N -0.007 119.885 119.800 0.153 0.000 2.118 27 Q HA -0.318 4.022 4.340 -0.001 0.000 0.211 27 Q C 2.386 178.487 176.000 0.168 0.000 0.998 27 Q CA 2.437 58.367 55.803 0.210 0.000 0.872 27 Q CB -0.349 28.475 28.738 0.143 0.000 0.925 27 Q HN 0.499 nan 8.270 nan 0.000 0.414 28 S N 0.527 116.272 115.700 0.076 0.000 2.378 28 S HA -0.249 4.221 4.470 -0.001 0.000 0.229 28 S C 1.862 176.452 174.600 -0.016 0.000 1.052 28 S CA 1.717 59.934 58.200 0.027 0.000 1.084 28 S CB -0.462 62.736 63.200 -0.003 0.000 0.950 28 S HN 0.404 nan 8.310 nan 0.000 0.440 29 I N -0.085 120.431 120.570 -0.091 0.000 2.315 29 I HA -0.158 4.011 4.170 -0.001 0.000 0.251 29 I C 2.006 177.900 176.117 -0.373 0.000 1.125 29 I CA 1.587 62.725 61.300 -0.270 0.000 1.392 29 I CB -0.355 37.389 38.000 -0.427 0.000 1.065 29 I HN 0.317 nan 8.210 nan 0.000 0.424 30 F N 0.325 120.162 119.950 -0.188 0.000 2.270 30 F HA -0.149 4.378 4.527 -0.001 0.000 0.295 30 F C 2.679 178.451 175.800 -0.048 0.000 1.087 30 F CA 1.133 59.000 58.000 -0.220 0.000 1.365 30 F CB -0.670 37.947 39.000 -0.638 0.000 1.056 30 F HN 0.058 nan 8.300 nan 0.000 0.506 31 Q N 1.205 121.105 119.800 0.168 0.000 2.096 31 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 31 Q C 1.729 177.762 176.000 0.054 0.000 0.982 31 Q CA 2.174 58.047 55.803 0.118 0.000 0.850 31 Q CB -0.760 28.038 28.738 0.099 0.000 0.901 31 Q HN 0.490 nan 8.270 nan 0.000 0.422 32 E N -1.042 119.162 120.200 0.007 0.000 2.401 32 E HA -0.142 4.208 4.350 -0.001 0.000 0.199 32 E C 1.228 177.812 176.600 -0.026 0.000 1.023 32 E CA 0.707 57.094 56.400 -0.022 0.000 0.859 32 E CB 0.214 29.879 29.700 -0.058 0.000 0.780 32 E HN 0.444 nan 8.360 nan 0.000 0.523 33 Q N -1.401 118.387 119.800 -0.020 0.000 2.247 33 Q HA 0.114 4.454 4.340 -0.001 0.000 0.211 33 Q C 0.945 176.968 176.000 0.039 0.000 0.861 33 Q CA 0.631 56.426 55.803 -0.012 0.000 0.949 33 Q CB 1.665 30.373 28.738 -0.050 0.000 1.115 33 Q HN 0.379 nan 8.270 nan 0.000 0.507 34 G N 1.461 110.296 108.800 0.059 0.000 2.148 34 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.254 34 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.254 34 G C 0.253 175.219 174.900 0.110 0.000 0.981 34 G CA 0.382 45.525 45.100 0.073 0.000 0.670 34 G HN 0.247 nan 8.290 nan 0.000 0.528 35 M N 0.826 120.524 119.600 0.164 0.000 2.242 35 M HA 0.558 5.037 4.480 -0.001 0.000 0.344 35 M C 0.813 177.251 176.300 0.230 0.000 1.140 35 M CA 0.291 55.725 55.300 0.224 0.000 1.160 35 M CB 1.253 34.056 32.600 0.338 0.000 1.491 35 M HN 0.430 nan 8.290 nan 0.000 0.459 36 A N 2.538 125.462 122.820 0.173 0.000 2.331 36 A HA 0.364 4.683 4.320 -0.001 0.000 0.283 36 A C -0.424 177.195 177.584 0.059 0.000 1.142 36 A CA -0.480 51.620 52.037 0.106 0.000 0.812 36 A CB 0.434 19.466 19.000 0.054 0.000 1.074 36 A HN 0.833 nan 8.150 nan 0.000 0.497 37 E N 1.054 121.252 120.200 -0.003 0.000 2.191 37 E HA 0.552 4.901 4.350 -0.001 0.000 0.274 37 E C -0.770 175.714 176.600 -0.192 0.000 0.948 37 E CA -0.369 55.906 56.400 -0.209 0.000 0.802 37 E CB 1.234 30.875 29.700 -0.099 0.000 1.137 37 E HN 0.729 nan 8.360 nan 0.000 0.397 38 S N 2.114 117.646 115.700 -0.281 0.000 2.619 38 S HA 0.434 4.904 4.470 -0.001 0.000 0.280 38 S C -1.129 173.362 174.600 -0.181 0.000 1.150 38 S CA -0.826 57.268 58.200 -0.177 0.000 0.978 38 S CB 1.372 64.497 63.200 -0.125 0.000 1.041 38 S HN 0.210 nan 8.310 nan 0.000 0.485 39 V N 4.866 124.714 119.914 -0.111 0.000 2.435 39 V HA 0.474 4.593 4.120 -0.001 0.000 0.290 39 V C -0.056 176.019 176.094 -0.031 0.000 1.030 39 V CA -0.610 61.658 62.300 -0.052 0.000 0.881 39 V CB 1.373 33.191 31.823 -0.008 0.000 0.983 39 V HN 1.007 nan 8.190 nan 0.000 0.445 40 H N 3.104 122.090 119.070 -0.139 0.000 2.541 40 H HA 0.408 4.963 4.556 -0.001 0.000 0.316 40 H C -0.615 174.542 175.328 -0.285 0.000 1.043 40 H CA -0.296 55.575 56.048 -0.293 0.000 1.232 40 H CB 1.460 30.927 29.762 -0.491 0.000 1.406 40 H HN 0.676 nan 8.280 nan 0.000 0.469 41 T N 5.431 119.715 114.554 -0.451 0.000 2.882 41 T HA 0.139 4.489 4.350 -0.001 0.000 0.287 41 T C -0.060 174.389 174.700 -0.419 0.000 0.992 41 T CA -0.504 61.408 62.100 -0.313 0.000 1.076 41 T CB 0.956 69.717 68.868 -0.178 0.000 0.961 41 T HN 0.404 nan 8.240 nan 0.000 0.490 42 W N 1.270 122.440 121.300 -0.217 0.000 2.606 42 W HA 0.457 5.117 4.660 -0.001 0.000 0.332 42 W C 0.433 176.866 176.519 -0.142 0.000 1.052 42 W CA -0.903 56.399 57.345 -0.071 0.000 1.223 42 W CB 0.938 30.448 29.460 0.083 0.000 1.383 42 W HN 0.720 nan 8.180 nan 0.000 0.524 43 Q N 1.900 121.797 119.800 0.161 0.000 2.262 43 Q HA 0.109 4.449 4.340 -0.001 0.000 0.272 43 Q C 0.210 176.157 176.000 -0.089 0.000 1.076 43 Q CA 0.555 56.374 55.803 0.026 0.000 0.905 43 Q CB -0.561 nan 28.738 nan 0.000 1.182 43 Q HN 0.520 nan 8.270 nan 0.000 0.390 44 D N 1.626 121.944 120.400 -0.138 0.000 2.733 44 D HA -0.195 4.445 4.640 -0.001 0.000 0.232 44 D C -0.042 175.982 176.300 -0.460 0.000 1.161 44 D CA 1.758 55.613 54.000 -0.241 0.000 0.653 44 D CB -1.108 39.551 40.800 -0.234 0.000 1.052 44 D HN 0.899 nan 8.370 nan 0.000 0.424 45 H N -1.925 117.158 119.070 0.023 0.000 3.052 45 H HA 0.458 5.013 4.556 -0.001 0.000 0.257 45 H C 1.748 177.011 175.328 -0.108 0.000 1.193 45 H CA 0.363 56.345 56.048 -0.110 0.000 1.072 45 H CB 0.493 29.957 29.762 -0.497 0.000 1.685 45 H HN 0.348 nan 8.280 nan 0.000 0.630 46 G N 1.127 109.933 108.800 0.011 0.000 2.539 46 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.256 46 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.256 46 G C -0.937 173.899 174.900 -0.107 0.000 1.233 46 G CA -0.093 44.935 45.100 -0.121 0.000 0.936 46 G HN 0.308 nan 8.290 nan 0.000 0.571 47 Y N -1.275 119.180 120.300 0.257 0.000 2.545 47 Y HA 0.711 5.260 4.550 -0.001 0.000 0.348 47 Y C 0.061 176.124 175.900 0.271 0.000 1.002 47 Y CA -0.947 57.317 58.100 0.272 0.000 1.039 47 Y CB 2.124 40.657 38.460 0.121 0.000 1.271 47 Y HN 0.681 nan 8.280 nan 0.000 0.467 48 L N 2.505 123.984 121.223 0.426 0.000 2.349 48 L HA 0.915 5.254 4.340 -0.001 0.000 0.278 48 L C -1.052 175.879 176.870 0.102 0.000 0.996 48 L CA -0.720 54.275 54.840 0.259 0.000 0.825 48 L CB 1.251 43.484 42.059 0.290 0.000 1.243 48 L HN 0.704 nan 8.230 nan 0.000 0.412 49 A N 3.285 126.117 122.820 0.020 0.000 2.319 49 A HA 0.780 5.100 4.320 -0.001 0.000 0.310 49 A C -0.434 176.936 177.584 -0.356 0.000 1.152 49 A CA -0.428 51.483 52.037 -0.209 0.000 0.783 49 A CB 0.767 19.647 19.000 -0.201 0.000 1.184 49 A HN 0.672 nan 8.150 nan 0.000 0.474 50 T N 2.113 116.403 114.554 -0.440 0.000 2.829 50 T HA 0.565 4.914 4.350 -0.001 0.000 0.282 50 T C -1.236 173.147 174.700 -0.529 0.000 0.990 50 T CA 0.278 62.213 62.100 -0.274 0.000 1.028 50 T CB 0.364 69.161 68.868 -0.118 0.000 0.951 50 T HN 0.401 nan 8.240 nan 0.000 0.460 51 Y N 1.658 121.955 120.300 -0.005 0.000 2.349 51 Y HA 0.385 4.935 4.550 -0.001 0.000 0.324 51 Y C 0.742 176.721 175.900 0.132 0.000 1.005 51 Y CA -1.126 56.968 58.100 -0.010 0.000 1.240 51 Y CB 1.233 39.575 38.460 -0.198 0.000 1.117 51 Y HN 0.663 nan 8.280 nan 0.000 0.463 52 T N -0.070 114.616 114.554 0.219 0.000 2.795 52 T HA 0.377 4.726 4.350 -0.001 0.000 0.282 52 T C -0.408 174.402 174.700 0.184 0.000 0.980 52 T CA -0.811 61.408 62.100 0.198 0.000 1.012 52 T CB 1.490 70.413 68.868 0.092 0.000 0.936 52 T HN 0.505 nan 8.240 nan 0.000 0.457 53 N N 1.181 119.990 118.700 0.182 0.000 2.417 53 N HA 0.330 5.069 4.740 -0.001 0.000 0.300 53 N C 1.331 176.902 175.510 0.103 0.000 1.102 53 N CA -0.087 53.047 53.050 0.139 0.000 0.886 53 N CB 1.738 40.307 38.487 0.138 0.000 1.203 53 N HN 0.800 nan 8.380 nan 0.000 0.496 54 K N 2.143 122.591 120.400 0.079 0.000 2.089 54 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 54 K C 1.265 177.899 176.600 0.057 0.000 1.048 54 K CA 2.380 58.702 56.287 0.058 0.000 0.926 54 K CB -1.449 31.079 32.500 0.047 0.000 0.714 54 K HN 0.890 nan 8.250 nan 0.000 0.448 55 N N -0.449 118.288 118.700 0.062 0.000 2.626 55 N HA 0.129 4.868 4.740 -0.001 0.000 0.193 55 N C 1.099 176.652 175.510 0.070 0.000 1.213 55 N CA 1.026 54.111 53.050 0.058 0.000 0.914 55 N CB -0.376 38.142 38.487 0.052 0.000 0.994 55 N HN 0.895 nan 8.380 nan 0.000 0.447 56 G N -0.959 107.891 108.800 0.085 0.000 2.147 56 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.244 56 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.244 56 G C -0.064 174.928 174.900 0.155 0.000 1.005 56 G CA 0.466 45.627 45.100 0.102 0.000 0.713 56 G HN 0.946 nan 8.290 nan 0.000 0.515 57 S N -0.413 115.385 115.700 0.163 0.000 2.608 57 S HA 0.911 5.381 4.470 -0.001 0.000 0.291 57 S C -0.327 174.454 174.600 0.302 0.000 1.146 57 S CA -0.136 58.180 58.200 0.194 0.000 1.043 57 S CB 2.085 65.354 63.200 0.114 0.000 1.037 57 S HN 1.696 nan 8.310 nan 0.000 0.520 58 F N -0.179 119.833 119.950 0.104 0.000 2.613 58 F HA 0.896 5.422 4.527 -0.001 0.000 0.310 58 F C -0.854 175.036 175.800 0.150 0.000 1.085 58 F CA -1.195 56.879 58.000 0.122 0.000 0.945 58 F CB 1.094 40.145 39.000 0.086 0.000 1.298 58 F HN 0.834 nan 8.300 nan 0.000 0.455 59 A N 2.787 125.717 122.820 0.183 0.000 2.355 59 A HA 0.580 4.900 4.320 -0.001 0.000 0.317 59 A C -1.493 176.219 177.584 0.213 0.000 1.094 59 A CA -0.900 51.195 52.037 0.096 0.000 0.764 59 A CB 0.917 20.045 19.000 0.213 0.000 1.230 59 A HN 0.945 nan 8.150 nan 0.000 0.448 60 N N 0.825 119.608 118.700 0.139 0.000 2.399 60 N HA 0.537 5.277 4.740 -0.001 0.000 0.295 60 N C -1.597 173.997 175.510 0.141 0.000 1.048 60 N CA -0.518 52.637 53.050 0.176 0.000 0.886 60 N CB 1.576 40.189 38.487 0.210 0.000 1.185 60 N HN 0.469 nan 8.380 nan 0.000 0.487 61 L N 3.282 124.588 121.223 0.138 0.000 2.388 61 L HA 0.437 4.777 4.340 -0.001 0.000 0.267 61 L C -0.863 176.083 176.870 0.125 0.000 0.995 61 L CA -0.597 54.329 54.840 0.143 0.000 0.864 61 L CB 0.832 42.989 42.059 0.165 0.000 1.216 61 L HN 0.449 nan 8.230 nan 0.000 0.430 62 R N 4.676 125.239 120.500 0.106 0.000 2.346 62 R HA 0.730 5.069 4.340 -0.001 0.000 0.311 62 R C -1.327 174.988 176.300 0.025 0.000 0.983 62 R CA -0.204 55.910 56.100 0.022 0.000 0.880 62 R CB 0.829 31.094 30.300 -0.059 0.000 1.100 62 R HN 0.696 nan 8.270 nan 0.000 0.453 63 I N 5.870 126.446 120.570 0.010 0.000 2.420 63 I HA 0.267 4.436 4.170 -0.001 0.000 0.282 63 I C -0.732 175.382 176.117 -0.005 0.000 1.019 63 I CA -0.697 60.652 61.300 0.081 0.000 1.130 63 I CB 0.942 39.053 38.000 0.185 0.000 1.262 63 I HN 0.589 nan 8.210 nan 0.000 0.454 64 Y N 7.312 127.615 120.300 0.006 0.000 2.298 64 Y HA 0.230 4.779 4.550 -0.001 0.000 0.329 64 Y C -1.151 174.715 175.900 -0.056 0.000 1.293 64 Y CA -1.280 56.778 58.100 -0.070 0.000 1.388 64 Y CB 0.280 38.586 38.460 -0.256 0.000 1.309 64 Y HN 0.416 nan 8.280 nan 0.000 0.544 65 P HA -0.128 nan 4.420 nan 0.000 0.225 65 P C 0.330 177.726 177.300 0.161 0.000 1.156 65 P CA 1.599 64.797 63.100 0.164 0.000 0.787 65 P CB 0.075 31.872 31.700 0.162 0.000 0.802 66 H N -1.205 117.939 119.070 0.123 0.000 2.660 66 H HA 0.397 4.953 4.556 -0.001 0.000 0.310 66 H C 0.693 176.073 175.328 0.087 0.000 1.080 66 H CA -0.028 56.068 56.048 0.080 0.000 1.145 66 H CB -1.205 28.584 29.762 0.045 0.000 1.432 66 H HN 0.093 nan 8.280 nan 0.000 0.542 67 G N 1.161 109.956 108.800 -0.009 0.000 2.359 67 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.298 67 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.298 67 G C -0.629 174.245 174.900 -0.044 0.000 1.030 67 G CA 0.318 45.420 45.100 0.003 0.000 1.149 67 G HN 0.564 nan 8.290 nan 0.000 0.512 68 L N 0.789 121.927 121.223 -0.141 0.000 2.325 68 L HA 0.784 5.123 4.340 -0.001 0.000 0.281 68 L C -0.321 176.644 176.870 0.158 0.000 1.004 68 L CA -1.057 53.767 54.840 -0.027 0.000 0.823 68 L CB 2.296 44.235 42.059 -0.199 0.000 1.236 68 L HN 0.127 nan 8.230 nan 0.000 0.415 69 V N 6.709 126.747 119.914 0.205 0.000 2.407 69 V HA 0.509 4.628 4.120 -0.001 0.000 0.291 69 V C -0.400 175.871 176.094 0.296 0.000 1.018 69 V CA -0.474 61.977 62.300 0.252 0.000 0.842 69 V CB 1.550 33.510 31.823 0.228 0.000 0.996 69 V HN 0.594 nan 8.190 nan 0.000 0.426 70 L N 5.935 127.306 121.223 0.247 0.000 2.356 70 L HA 0.699 5.039 4.340 -0.001 0.000 0.277 70 L C -0.884 176.091 176.870 0.175 0.000 0.996 70 L CA -0.650 54.307 54.840 0.195 0.000 0.822 70 L CB 1.985 44.160 42.059 0.194 0.000 1.256 70 L HN 0.473 nan 8.230 nan 0.000 0.413 71 L N 2.310 123.623 121.223 0.149 0.000 2.365 71 L HA 0.642 4.981 4.340 -0.001 0.000 0.273 71 L C -1.365 175.534 176.870 0.050 0.000 1.000 71 L CA 0.168 55.089 54.840 0.135 0.000 0.819 71 L CB 2.001 44.180 42.059 0.199 0.000 1.284 71 L HN 0.466 nan 8.230 nan 0.000 0.418 72 D N 4.021 124.443 120.400 0.036 0.000 2.481 72 D HA 0.722 5.361 4.640 -0.001 0.000 0.244 72 D C -1.291 174.936 176.300 -0.123 0.000 1.057 72 D CA 0.017 53.973 54.000 -0.075 0.000 0.848 72 D CB 2.104 42.958 40.800 0.090 0.000 1.388 72 D HN 0.335 nan 8.370 nan 0.000 0.475 73 L N 1.661 122.736 121.223 -0.245 0.000 2.401 73 L HA 0.564 4.903 4.340 -0.001 0.000 0.266 73 L C -0.792 175.938 176.870 -0.233 0.000 0.991 73 L CA -0.676 54.033 54.840 -0.218 0.000 0.818 73 L CB 2.093 44.092 42.059 -0.100 0.000 1.321 73 L HN 0.272 nan 8.230 nan 0.000 0.413 74 Q N 1.059 120.683 119.800 -0.294 0.000 2.375 74 Q HA 0.847 5.187 4.340 -0.001 0.000 0.271 74 Q C -1.131 174.846 176.000 -0.039 0.000 1.074 74 Q CA -0.396 55.322 55.803 -0.142 0.000 0.808 74 Q CB 2.239 30.807 28.738 -0.284 0.000 1.327 74 Q HN 0.738 nan 8.270 nan 0.000 0.441 83 K N 1.004 121.407 120.400 0.005 0.000 2.057 83 K HA -0.025 4.295 4.320 -0.001 0.000 0.206 83 K C 2.010 178.606 176.600 -0.007 0.000 1.050 83 K CA 1.499 57.787 56.287 0.001 0.000 0.935 83 K CB -0.100 32.402 32.500 0.004 0.000 0.715 83 K HN 0.282 nan 8.250 nan 0.000 0.439 84 E N 1.055 121.250 120.200 -0.007 0.000 2.072 84 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 84 E C 1.992 178.580 176.600 -0.020 0.000 0.985 84 E CA 0.802 57.194 56.400 -0.013 0.000 0.801 84 E CB -0.152 29.541 29.700 -0.011 0.000 0.750 84 E HN 0.423 nan 8.360 nan 0.000 0.452 85 E N 0.597 120.787 120.200 -0.017 0.000 2.068 85 E HA -0.221 4.128 4.350 -0.001 0.000 0.207 85 E C 2.193 178.771 176.600 -0.036 0.000 1.032 85 E CA 1.435 57.821 56.400 -0.025 0.000 0.839 85 E CB -0.200 29.492 29.700 -0.013 0.000 0.758 85 E HN 0.223 nan 8.360 nan 0.000 0.457 86 I N 0.752 121.305 120.570 -0.027 0.000 2.252 86 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 86 I C 1.931 178.023 176.117 -0.041 0.000 1.102 86 I CA 0.852 62.131 61.300 -0.034 0.000 1.385 86 I CB -0.208 37.778 38.000 -0.025 0.000 1.064 86 I HN 0.056 nan 8.210 nan 0.000 0.414 87 D N 0.412 120.792 120.400 -0.034 0.000 2.106 87 D HA -0.234 4.405 4.640 -0.001 0.000 0.191 87 D C 2.344 178.622 176.300 -0.037 0.000 0.997 87 D CA 1.942 55.922 54.000 -0.032 0.000 0.834 87 D CB -0.275 40.511 40.800 -0.024 0.000 0.956 87 D HN 0.223 nan 8.370 nan 0.000 0.448 88 S N -0.412 115.263 115.700 -0.042 0.000 2.368 88 S HA -0.112 4.357 4.470 -0.001 0.000 0.225 88 S C 2.154 176.709 174.600 -0.076 0.000 1.030 88 S CA 0.722 58.891 58.200 -0.051 0.000 0.999 88 S CB -0.366 62.805 63.200 -0.048 0.000 0.844 88 S HN 0.253 nan 8.310 nan 0.000 0.459 89 I N 1.302 121.814 120.570 -0.097 0.000 2.226 89 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 89 I C 2.328 178.368 176.117 -0.128 0.000 1.100 89 I CA 1.201 62.404 61.300 -0.161 0.000 1.374 89 I CB -0.416 37.467 38.000 -0.195 0.000 1.057 89 I HN 0.343 nan 8.210 nan 0.000 0.413 90 L N 0.458 121.641 121.223 -0.066 0.000 2.131 90 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 90 L C 2.230 179.098 176.870 -0.002 0.000 1.092 90 L CA 1.223 56.051 54.840 -0.019 0.000 0.759 90 L CB -0.828 41.219 42.059 -0.020 0.000 0.903 90 L HN 0.359 nan 8.230 nan 0.000 0.435 91 N N 0.310 118.996 118.700 -0.024 0.000 2.188 91 N HA -0.153 4.586 4.740 -0.001 0.000 0.184 91 N C 1.793 177.291 175.510 -0.021 0.000 1.018 91 N CA 1.068 54.110 53.050 -0.014 0.000 0.858 91 N CB -0.139 38.334 38.487 -0.023 0.000 0.989 91 N HN 0.121 nan 8.380 nan 0.000 0.426 92 K N 0.549 120.913 120.400 -0.060 0.000 2.097 92 K HA 0.054 4.374 4.320 -0.001 0.000 0.205 92 K C 1.943 178.499 176.600 -0.073 0.000 1.050 92 K CA 0.287 56.524 56.287 -0.084 0.000 0.938 92 K CB -0.643 31.772 32.500 -0.142 0.000 0.718 92 K HN -0.027 nan 8.250 nan 0.000 0.442 93 V N 1.107 120.988 119.914 -0.055 0.000 2.407 93 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 93 V C 1.940 178.070 176.094 0.061 0.000 1.055 93 V CA 1.697 63.997 62.300 -0.000 0.000 1.049 93 V CB -0.354 31.521 31.823 0.086 0.000 0.662 93 V HN 0.363 nan 8.190 nan 0.000 0.455 94 E N -0.013 120.267 120.200 0.133 0.000 2.046 94 E HA -0.205 4.145 4.350 -0.001 0.000 0.190 94 E C 2.255 178.891 176.600 0.059 0.000 0.982 94 E CA 1.309 57.819 56.400 0.183 0.000 0.800 94 E CB -0.110 29.694 29.700 0.173 0.000 0.756 94 E HN 0.702 nan 8.360 nan 0.000 0.449 95 E N 0.623 120.833 120.200 0.018 0.000 2.058 95 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 95 E C 2.144 178.725 176.600 -0.033 0.000 0.997 95 E CA 1.145 57.540 56.400 -0.008 0.000 0.801 95 E CB -0.102 29.587 29.700 -0.019 0.000 0.746 95 E HN -0.046 nan 8.360 nan 0.000 0.450 96 R N 0.680 121.147 120.500 -0.054 0.000 2.081 96 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 96 R C 2.108 178.343 176.300 -0.108 0.000 1.131 96 R CA 1.485 57.539 56.100 -0.077 0.000 0.960 96 R CB -0.209 30.038 30.300 -0.087 0.000 0.856 96 R HN 0.120 nan 8.270 nan 0.000 0.436 97 M N 0.523 120.021 119.600 -0.170 0.000 2.279 97 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 97 M C 1.794 178.015 176.300 -0.132 0.000 1.062 97 M CA 1.515 56.656 55.300 -0.265 0.000 1.099 97 M CB -0.601 31.603 32.600 -0.661 0.000 1.394 97 M HN 0.147 nan 8.290 nan 0.000 0.426 98 K N 0.403 120.769 120.400 -0.057 0.000 2.002 98 K HA -0.173 4.147 4.320 -0.001 0.000 0.209 98 K C 1.892 178.476 176.600 -0.028 0.000 1.048 98 K CA 1.527 57.803 56.287 -0.019 0.000 0.930 98 K CB -0.119 32.382 32.500 0.002 0.000 0.714 98 K HN 0.433 nan 8.250 nan 0.000 0.438 99 E N 0.898 121.077 120.200 -0.036 0.000 2.077 99 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 99 E C 1.936 178.514 176.600 -0.037 0.000 0.989 99 E CA 0.964 57.345 56.400 -0.032 0.000 0.800 99 E CB -0.110 29.570 29.700 -0.034 0.000 0.746 99 E HN 0.228 nan 8.360 nan 0.000 0.452 100 L N 1.528 122.718 121.223 -0.057 0.000 2.362 100 L HA -0.041 4.298 4.340 -0.001 0.000 0.219 100 L C 1.646 178.489 176.870 -0.045 0.000 1.134 100 L CA 0.091 54.896 54.840 -0.058 0.000 0.807 100 L CB -0.642 41.365 42.059 -0.088 0.000 0.927 100 L HN 0.110 nan 8.230 nan 0.000 0.447 108 V N 2.301 122.208 119.914 -0.011 0.000 2.604 108 V HA 0.562 4.682 4.120 -0.001 0.000 0.305 108 V C -0.374 175.621 176.094 -0.165 0.000 1.043 108 V CA -0.902 61.305 62.300 -0.154 0.000 0.888 108 V CB 2.470 34.222 31.823 -0.119 0.000 0.995 108 V HN 0.526 nan 8.190 nan 0.000 0.429 109 K N 3.022 123.274 120.400 -0.245 0.000 2.463 109 K HA 0.539 4.858 4.320 -0.001 0.000 0.255 109 K C -0.598 175.885 176.600 -0.194 0.000 0.942 109 K CA -0.455 55.733 56.287 -0.165 0.000 0.814 109 K CB 1.366 33.800 32.500 -0.111 0.000 1.122 109 K HN 0.623 nan 8.250 nan 0.000 0.425 110 R N 6.171 126.588 120.500 -0.138 0.000 2.564 110 R HA 0.311 4.651 4.340 -0.001 0.000 0.282 110 R C -0.634 175.621 176.300 -0.075 0.000 1.573 110 R CA -0.416 55.611 56.100 -0.120 0.000 1.588 110 R CB 0.137 30.371 30.300 -0.111 0.000 1.154 110 R HN 0.629 nan 8.270 nan 0.000 0.606 111 L N 2.930 124.114 121.223 -0.066 0.000 2.499 111 L HA 0.150 4.490 4.340 -0.001 0.000 0.281 111 L C -1.686 175.167 176.870 -0.028 0.000 1.234 111 L CA -1.536 53.282 54.840 -0.037 0.000 0.839 111 L CB 0.030 42.073 42.059 -0.027 0.000 1.104 111 L HN 0.279 nan 8.230 nan 0.000 0.500 112 P HA 0.076 nan 4.420 nan 0.000 0.264 112 P C -2.364 174.946 177.300 0.016 0.000 1.193 112 P CA -0.697 62.410 63.100 0.011 0.000 0.763 112 P CB -0.153 31.570 31.700 0.037 0.000 0.810 113 P HA 0.056 nan 4.420 nan 0.000 0.265 113 P C -0.276 177.061 177.300 0.062 0.000 1.187 113 P CA 0.570 63.669 63.100 -0.001 0.000 0.766 113 P CB 0.322 32.018 31.700 -0.007 0.000 0.820 114 I N 2.584 123.190 120.570 0.059 0.000 2.312 114 I HA 0.124 4.293 4.170 -0.001 0.000 0.290 114 I C 0.092 176.259 176.117 0.083 0.000 1.008 114 I CA -0.988 60.347 61.300 0.058 0.000 1.226 114 I CB 1.203 39.134 38.000 -0.114 0.000 1.371 114 I HN 0.002 nan 8.210 nan 0.000 0.468 115 V N 7.945 127.968 119.914 0.181 0.000 2.529 115 V HA 0.114 4.233 4.120 -0.001 0.000 0.292 115 V C 0.510 176.670 176.094 0.110 0.000 1.028 115 V CA 0.052 62.444 62.300 0.154 0.000 1.074 115 V CB 0.227 32.157 31.823 0.178 0.000 0.958 115 V HN 0.664 nan 8.190 nan 0.000 0.481 116 R N 3.739 124.273 120.500 0.056 0.000 2.393 116 R HA 0.562 4.901 4.340 -0.001 0.000 0.315 116 R C 0.897 177.215 176.300 0.030 0.000 0.952 116 R CA 0.009 56.115 56.100 0.010 0.000 0.842 116 R CB 1.583 31.866 30.300 -0.027 0.000 1.163 116 R HN 1.005 nan 8.270 nan 0.000 0.450 117 G N 1.871 110.687 108.800 0.027 0.000 2.137 117 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.237 117 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.237 117 G C 0.440 175.365 174.900 0.042 0.000 1.002 117 G CA -0.187 44.930 45.100 0.028 0.000 0.702 117 G HN 0.872 nan 8.290 nan 0.000 0.515 118 G N -0.719 108.117 108.800 0.060 0.000 2.491 118 G HA2 0.585 4.545 3.960 -0.001 0.000 0.238 118 G HA3 0.585 4.545 3.960 -0.001 0.000 0.238 118 G C 1.284 176.215 174.900 0.051 0.000 1.277 118 G CA 0.601 45.737 45.100 0.060 0.000 0.851 118 G HN 1.397 nan 8.290 nan 0.000 0.573 119 A N 1.899 124.745 122.820 0.043 0.000 2.070 119 A HA 0.095 4.414 4.320 -0.001 0.000 0.220 119 A C 1.146 178.758 177.584 0.047 0.000 1.159 119 A CA 0.696 52.755 52.037 0.038 0.000 0.656 119 A CB -0.176 18.841 19.000 0.029 0.000 0.800 119 A HN 0.581 nan 8.150 nan 0.000 0.453 120 I N 0.447 121.048 120.570 0.052 0.000 2.382 120 I HA 0.208 4.377 4.170 -0.001 0.000 0.285 120 I C -1.210 174.949 176.117 0.070 0.000 1.007 120 I CA -0.741 60.597 61.300 0.064 0.000 1.142 120 I CB 1.597 39.629 38.000 0.052 0.000 1.289 120 I HN -0.019 nan 8.210 nan 0.000 0.453 121 D N 5.854 126.320 120.400 0.109 0.000 2.280 121 D HA 0.255 4.894 4.640 -0.001 0.000 0.243 121 D C 0.702 177.048 176.300 0.077 0.000 1.129 121 D CA -0.109 53.937 54.000 0.075 0.000 0.848 121 D CB 1.235 42.083 40.800 0.080 0.000 1.107 121 D HN 0.412 nan 8.370 nan 0.000 0.471 122 R N 2.494 122.877 120.500 -0.195 0.000 2.335 122 R HA 0.096 4.436 4.340 -0.001 0.000 0.210 122 R C -0.145 175.890 176.300 -0.441 0.000 0.892 122 R CA -0.036 55.888 56.100 -0.294 0.000 1.048 122 R CB 0.516 30.488 30.300 -0.547 0.000 1.067 122 R HN 0.426 nan 8.270 nan 0.000 0.524 123 Y N -0.383 119.711 120.300 -0.344 0.000 2.454 123 Y HA 0.196 4.746 4.550 -0.001 0.000 0.345 123 Y C -0.728 174.660 175.900 -0.853 0.000 0.970 123 Y CA -0.835 57.038 58.100 -0.377 0.000 1.204 123 Y CB 0.418 38.712 38.460 -0.276 0.000 1.122 123 Y HN -0.028 nan 8.280 nan 0.000 0.514 124 W N 5.515 127.003 121.300 0.313 0.000 2.492 124 W HA 0.459 5.119 4.660 -0.001 0.000 0.287 124 W C -2.547 174.117 176.519 0.242 0.000 1.008 124 W CA -2.187 55.290 57.345 0.219 0.000 1.557 124 W CB 0.905 30.415 29.460 0.084 0.000 1.419 124 W HN 0.348 nan 8.180 nan 0.000 0.408 125 P HA -0.038 nan 4.420 nan 0.000 0.265 125 P C 0.723 178.163 177.300 0.234 0.000 1.187 125 P CA 0.504 63.736 63.100 0.220 0.000 0.766 125 P CB 0.553 32.336 31.700 0.138 0.000 0.820 126 T N -0.452 114.219 114.554 0.196 0.000 2.795 126 T HA 0.198 4.547 4.350 -0.001 0.000 0.314 126 T C 1.505 176.297 174.700 0.153 0.000 1.069 126 T CA -0.038 62.168 62.100 0.177 0.000 1.071 126 T CB 0.348 69.311 68.868 0.159 0.000 0.988 126 T HN 0.378 nan 8.240 nan 0.000 0.543 127 A N 1.461 124.383 122.820 0.170 0.000 2.024 127 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 127 A C 1.820 179.463 177.584 0.099 0.000 1.164 127 A CA 1.656 53.781 52.037 0.148 0.000 0.643 127 A CB -0.926 18.196 19.000 0.204 0.000 0.806 127 A HN 0.986 nan 8.150 nan 0.000 0.451 128 D N -1.789 118.667 120.400 0.093 0.000 2.319 128 D HA 0.287 4.926 4.640 -0.001 0.000 0.230 128 D C 1.009 177.348 176.300 0.064 0.000 1.094 128 D CA 0.602 54.640 54.000 0.063 0.000 0.856 128 D CB -0.885 39.945 40.800 0.050 0.000 0.915 128 D HN 0.799 nan 8.370 nan 0.000 0.517 129 G N 0.545 109.391 108.800 0.077 0.000 2.160 129 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.244 129 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.244 129 G C 0.024 174.962 174.900 0.063 0.000 1.022 129 G CA -0.251 44.889 45.100 0.067 0.000 0.741 129 G HN 0.451 nan 8.290 nan 0.000 0.508 130 R N -0.821 119.725 120.500 0.077 0.000 2.428 130 R HA 0.571 4.911 4.340 -0.001 0.000 0.294 130 R C 0.128 176.477 176.300 0.081 0.000 1.000 130 R CA -0.994 55.148 56.100 0.069 0.000 0.960 130 R CB 1.253 31.594 30.300 0.069 0.000 1.076 130 R HN 0.243 nan 8.270 nan 0.000 0.475 131 L N 4.631 125.893 121.223 0.065 0.000 2.315 131 L HA 0.261 4.600 4.340 -0.001 0.000 0.283 131 L C -0.706 176.223 176.870 0.098 0.000 1.089 131 L CA -0.149 54.739 54.840 0.079 0.000 0.833 131 L CB 1.017 43.100 42.059 0.040 0.000 1.170 131 L HN 0.405 nan 8.230 nan 0.000 0.442 132 V N 2.349 122.344 119.914 0.135 0.000 2.588 132 V HA 0.612 4.731 4.120 -0.001 0.000 0.304 132 V C -0.431 175.742 176.094 0.133 0.000 1.042 132 V CA -0.808 61.542 62.300 0.083 0.000 0.877 132 V CB 1.561 33.371 31.823 -0.022 0.000 0.996 132 V HN 0.871 nan 8.190 nan 0.000 0.425 133 E N 3.445 123.689 120.200 0.073 0.000 2.200 133 E HA 0.418 4.768 4.350 -0.001 0.000 0.283 133 E C -1.550 175.009 176.600 -0.068 0.000 1.015 133 E CA -0.606 55.780 56.400 -0.023 0.000 0.819 133 E CB 1.039 30.742 29.700 0.005 0.000 1.081 133 E HN 0.786 nan 8.360 nan 0.000 0.397 134 Y N 1.945 122.240 120.300 -0.009 0.000 2.335 134 Y HA 0.059 4.609 4.550 -0.001 0.000 0.323 134 Y C 0.689 176.594 175.900 0.009 0.000 1.224 134 Y CA -0.567 57.587 58.100 0.089 0.000 1.241 134 Y CB 1.002 39.585 38.460 0.205 0.000 1.235 134 Y HN 0.541 nan 8.280 nan 0.000 0.492 135 D N 1.809 122.315 120.400 0.176 0.000 2.801 135 D HA 0.057 4.696 4.640 -0.001 0.000 0.232 135 D C -0.512 175.822 176.300 0.057 0.000 1.128 135 D CA 0.245 54.274 54.000 0.049 0.000 1.003 135 D CB -0.598 40.176 40.800 -0.043 0.000 1.110 135 D HN 0.153 nan 8.370 nan 0.000 0.477 136 I N 2.058 122.680 120.570 0.087 0.000 2.331 136 I HA 0.103 4.273 4.170 -0.001 0.000 0.292 136 I C 0.540 176.703 176.117 0.076 0.000 0.998 136 I CA -0.472 60.879 61.300 0.085 0.000 1.267 136 I CB 1.508 39.579 38.000 0.118 0.000 1.386 136 I HN 0.089 nan 8.210 nan 0.000 0.476 137 D N 3.417 123.883 120.400 0.110 0.000 2.469 137 D HA 0.120 4.760 4.640 -0.001 0.000 0.213 137 D C 0.255 176.602 176.300 0.079 0.000 1.135 137 D CA -0.035 54.021 54.000 0.094 0.000 0.834 137 D CB 0.771 41.633 40.800 0.102 0.000 1.009 137 D HN 0.633 nan 8.370 nan 0.000 0.507 138 E N 0.418 120.672 120.200 0.091 0.000 2.506 138 E HA 0.220 4.569 4.350 -0.001 0.000 0.308 138 E C -1.641 174.983 176.600 0.040 0.000 0.931 138 E CA -0.613 55.817 56.400 0.049 0.000 0.800 138 E CB 2.015 31.725 29.700 0.017 0.000 1.292 138 E HN -0.167 nan 8.360 nan 0.000 0.401 139 V N 5.496 125.419 119.914 0.016 0.000 2.381 139 V HA 0.022 4.141 4.120 -0.001 0.000 0.257 139 V C 1.195 177.256 176.094 -0.056 0.000 1.057 139 V CA 0.117 62.414 62.300 -0.004 0.000 1.013 139 V CB 0.760 32.586 31.823 0.004 0.000 1.069 139 V HN 0.668 nan 8.190 nan 0.000 0.484 140 V N 4.903 124.759 119.914 -0.096 0.000 2.591 140 V HA 0.016 4.135 4.120 -0.001 0.000 0.249 140 V C 0.268 176.228 176.094 -0.222 0.000 1.053 140 V CA 1.153 63.304 62.300 -0.249 0.000 1.068 140 V CB -0.385 31.205 31.823 -0.389 0.000 0.689 140 V HN 0.804 nan 8.190 nan 0.000 0.462 141 Y N -0.140 120.023 120.300 -0.229 0.000 2.376 141 Y HA 0.529 5.078 4.550 -0.001 0.000 0.321 141 Y C -1.879 173.985 175.900 -0.061 0.000 1.189 141 Y CA -1.425 56.600 58.100 -0.125 0.000 1.069 141 Y CB 1.756 40.169 38.460 -0.079 0.000 1.292 141 Y HN 0.074 nan 8.280 nan 0.000 0.430 142 D N 4.666 124.738 120.400 -0.547 0.000 2.323 142 D HA 0.301 4.940 4.640 -0.001 0.000 0.242 142 D C -1.620 174.391 176.300 -0.483 0.000 1.347 142 D CA -0.112 53.668 54.000 -0.366 0.000 0.988 142 D CB 0.857 41.563 40.800 -0.156 0.000 1.314 142 D HN 0.495 nan 8.370 nan 0.000 0.564 143 E N 1.947 121.855 120.200 -0.486 0.000 2.275 143 E HA 0.255 4.604 4.350 -0.001 0.000 0.270 143 E C -0.996 175.552 176.600 -0.087 0.000 0.882 143 E CA -0.688 55.533 56.400 -0.298 0.000 0.758 143 E CB 1.906 31.400 29.700 -0.343 0.000 1.195 143 E HN 0.351 nan 8.360 nan 0.000 0.419 144 D N 1.518 121.887 120.400 -0.051 0.000 2.348 144 D HA 0.106 4.745 4.640 -0.001 0.000 0.253 144 D C 0.553 176.857 176.300 0.007 0.000 1.161 144 D CA 0.274 54.268 54.000 -0.010 0.000 0.876 144 D CB 1.022 41.812 40.800 -0.017 0.000 1.160 144 D HN 0.346 nan 8.370 nan 0.000 0.459 145 S N 2.127 117.845 115.700 0.031 0.000 2.719 145 S HA 0.494 4.963 4.470 -0.001 0.000 0.285 145 S C -1.810 172.740 174.600 -0.083 0.000 1.137 145 S CA -1.040 57.172 58.200 0.020 0.000 1.012 145 S CB 1.563 64.829 63.200 0.110 0.000 1.134 145 S HN 0.045 nan 8.310 nan 0.000 0.544 146 P HA 0.036 nan 4.420 nan 0.000 0.222 146 P C 0.157 177.164 177.300 -0.489 0.000 1.147 146 P CA 1.179 64.008 63.100 -0.451 0.000 0.790 146 P CB -0.147 31.103 31.700 -0.751 0.000 0.780 147 Y N -0.903 119.408 120.300 0.018 0.000 2.558 147 Y HA 0.228 4.777 4.550 -0.001 0.000 0.273 147 Y C 1.199 177.109 175.900 0.016 0.000 1.100 147 Y CA -0.151 57.959 58.100 0.017 0.000 1.276 147 Y CB 0.125 38.598 38.460 0.021 0.000 1.196 147 Y HN 0.006 nan 8.280 nan 0.000 0.527 148 Q N -0.432 119.461 119.800 0.155 0.000 2.527 148 Q HA 0.184 4.524 4.340 -0.001 0.000 0.280 148 Q C -1.483 174.558 176.000 0.068 0.000 0.977 148 Q CA -0.853 55.012 55.803 0.103 0.000 0.837 148 Q CB 1.440 30.241 28.738 0.106 0.000 1.454 148 Q HN 0.111 nan 8.270 nan 0.000 0.387 149 N N 1.879 120.605 118.700 0.045 0.000 2.483 149 N HA 0.209 4.949 4.740 -0.001 0.000 0.264 149 N C -1.071 174.458 175.510 0.031 0.000 1.197 149 N CA 0.243 53.311 53.050 0.030 0.000 0.927 149 N CB 0.475 38.977 38.487 0.025 0.000 1.065 149 N HN 0.546 nan 8.380 nan 0.000 0.461 150 I N 3.244 123.843 120.570 0.049 0.000 2.410 150 I HA 0.292 4.461 4.170 -0.001 0.000 0.286 150 I C -0.250 175.923 176.117 0.094 0.000 1.009 150 I CA -0.651 60.706 61.300 0.095 0.000 1.111 150 I CB 1.592 39.731 38.000 0.231 0.000 1.262 150 I HN 0.282 nan 8.210 nan 0.000 0.443 151 K N 6.890 127.300 120.400 0.018 0.000 2.259 151 K HA 0.732 5.052 4.320 -0.001 0.000 0.249 151 K C -1.003 175.597 176.600 -0.000 0.000 0.942 151 K CA -0.765 55.517 56.287 -0.008 0.000 0.816 151 K CB 2.922 35.346 32.500 -0.127 0.000 1.155 151 K HN 0.472 nan 8.250 nan 0.000 0.428 152 I N 3.966 124.565 120.570 0.048 0.000 2.439 152 I HA 0.291 4.460 4.170 -0.001 0.000 0.283 152 I C -0.833 175.248 176.117 -0.060 0.000 1.023 152 I CA -0.627 60.659 61.300 -0.024 0.000 1.100 152 I CB 1.108 39.117 38.000 0.015 0.000 1.238 152 I HN 0.310 nan 8.210 nan 0.000 0.445 153 L N 5.353 126.515 121.223 -0.102 0.000 2.317 153 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 153 L C -0.342 176.519 176.870 -0.016 0.000 1.024 153 L CA -0.883 53.923 54.840 -0.057 0.000 0.810 153 L CB 1.600 43.605 42.059 -0.090 0.000 1.240 153 L HN 0.532 nan 8.230 nan 0.000 0.427 154 H N 1.812 120.857 119.070 -0.041 0.000 2.620 154 H HA 0.291 4.846 4.556 -0.001 0.000 0.313 154 H C -0.319 175.021 175.328 0.021 0.000 1.075 154 H CA 0.009 56.047 56.048 -0.017 0.000 1.397 154 H CB 1.369 31.116 29.762 -0.024 0.000 1.446 154 H HN 0.541 nan 8.280 nan 0.000 0.493 155 S N 3.853 119.194 115.700 -0.599 0.000 2.509 155 S HA 0.248 4.717 4.470 -0.001 0.000 0.297 155 S C 0.844 175.063 174.600 -0.635 0.000 1.118 155 S CA -0.840 57.125 58.200 -0.392 0.000 1.074 155 S CB 1.046 64.233 63.200 -0.022 0.000 1.038 155 S HN 0.861 nan 8.310 nan 0.000 0.498 156 K N 2.341 122.579 120.400 -0.270 0.000 1.991 156 K HA -0.184 4.136 4.320 -0.001 0.000 0.212 156 K C 2.270 178.764 176.600 -0.176 0.000 1.049 156 K CA 2.023 58.239 56.287 -0.119 0.000 0.932 156 K CB -0.251 32.217 32.500 -0.054 0.000 0.717 156 K HN 0.875 nan 8.250 nan 0.000 0.441 157 Q N -0.199 119.425 119.800 -0.294 0.000 2.137 157 Q HA -0.069 4.271 4.340 -0.001 0.000 0.198 157 Q C 1.547 177.350 176.000 -0.328 0.000 0.960 157 Q CA 1.226 56.803 55.803 -0.378 0.000 0.847 157 Q CB -0.079 28.291 28.738 -0.612 0.000 0.915 157 Q HN 0.202 nan 8.270 nan 0.000 0.448 158 F N 1.155 121.064 119.950 -0.070 0.000 2.776 158 F HA 0.378 4.904 4.527 -0.001 0.000 0.300 158 F C 1.530 177.268 175.800 -0.104 0.000 1.116 158 F CA 0.450 58.413 58.000 -0.062 0.000 1.375 158 F CB 0.050 39.044 39.000 -0.011 0.000 1.109 158 F HN 0.328 nan 8.300 nan 0.000 0.585 159 G N 0.758 109.527 108.800 -0.052 0.000 2.642 159 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.231 159 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.231 159 G C -0.231 174.612 174.900 -0.096 0.000 1.338 159 G CA -0.570 44.498 45.100 -0.053 0.000 0.883 159 G HN 0.346 nan 8.290 nan 0.000 0.570 160 N N -0.212 118.524 118.700 0.060 0.000 2.458 160 N HA 0.384 5.123 4.740 -0.001 0.000 0.258 160 N C 0.035 175.525 175.510 -0.033 0.000 1.219 160 N CA 0.255 53.330 53.050 0.042 0.000 0.902 160 N CB 0.452 38.989 38.487 0.084 0.000 1.076 160 N HN 0.480 nan 8.380 nan 0.000 0.455 161 I N 2.647 123.167 120.570 -0.084 0.000 2.418 161 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 161 I C -0.700 175.306 176.117 -0.185 0.000 1.008 161 I CA -0.905 60.303 61.300 -0.153 0.000 1.104 161 I CB 1.596 39.454 38.000 -0.237 0.000 1.264 161 I HN 0.308 nan 8.210 nan 0.000 0.438 162 L N 8.414 129.530 121.223 -0.179 0.000 2.281 162 L HA 0.484 4.824 4.340 -0.001 0.000 0.285 162 L C -0.667 176.055 176.870 -0.247 0.000 1.074 162 L CA 0.408 55.143 54.840 -0.174 0.000 0.817 162 L CB 0.277 42.252 42.059 -0.140 0.000 1.168 162 L HN 0.404 nan 8.230 nan 0.000 0.434 163 I N 6.895 127.299 120.570 -0.277 0.000 2.411 163 I HA 0.314 4.483 4.170 -0.001 0.000 0.284 163 I C -0.922 175.046 176.117 -0.248 0.000 1.012 163 I CA -0.454 60.621 61.300 -0.375 0.000 1.119 163 I CB 1.337 38.929 38.000 -0.680 0.000 1.261 163 I HN 0.457 nan 8.210 nan 0.000 0.448 164 L N 5.492 126.602 121.223 -0.189 0.000 2.305 164 L HA 0.380 4.719 4.340 -0.001 0.000 0.284 164 L C 0.717 177.543 176.870 -0.073 0.000 1.013 164 L CA -0.488 54.293 54.840 -0.099 0.000 0.819 164 L CB 1.667 43.682 42.059 -0.072 0.000 1.227 164 L HN 0.695 nan 8.230 nan 0.000 0.417 165 S N 2.547 118.229 115.700 -0.031 0.000 3.581 165 S HA -0.228 4.241 4.470 -0.001 0.000 0.354 165 S C 1.205 175.820 174.600 0.025 0.000 1.059 165 S CA 0.973 59.179 58.200 0.009 0.000 1.060 165 S CB -1.118 62.095 63.200 0.022 0.000 0.908 165 S HN 1.307 nan 8.310 nan 0.000 0.475 166 G N 0.241 109.034 108.800 -0.012 0.000 2.162 166 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.260 166 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.260 166 G C -0.403 174.510 174.900 0.022 0.000 0.976 166 G CA 0.311 45.462 45.100 0.085 0.000 0.655 166 G HN 0.763 nan 8.290 nan 0.000 0.533 167 D N 0.499 120.846 120.400 -0.088 0.000 2.344 167 D HA 0.486 5.126 4.640 -0.001 0.000 0.239 167 D C 0.575 176.732 176.300 -0.237 0.000 1.064 167 D CA -0.500 53.437 54.000 -0.106 0.000 0.829 167 D CB 1.568 42.325 40.800 -0.072 0.000 1.129 167 D HN 0.098 nan 8.370 nan 0.000 0.506 168 V N 5.398 125.139 119.914 -0.288 0.000 2.493 168 V HA 0.007 4.127 4.120 -0.001 0.000 0.292 168 V C 1.162 177.041 176.094 -0.359 0.000 1.016 168 V CA 0.268 62.349 62.300 -0.364 0.000 1.097 168 V CB 0.629 32.248 31.823 -0.339 0.000 0.947 168 V HN 0.529 nan 8.190 nan 0.000 0.479 169 N N 3.482 122.012 118.700 -0.283 0.000 2.508 169 N HA 0.339 5.079 4.740 -0.001 0.000 0.186 169 N C -0.431 174.944 175.510 -0.225 0.000 1.034 169 N CA 0.255 53.149 53.050 -0.260 0.000 0.885 169 N CB 0.392 38.744 38.487 -0.225 0.000 1.135 169 N HN 0.517 nan 8.380 nan 0.000 0.435 170 L N -0.710 120.387 121.223 -0.210 0.000 2.643 170 L HA 0.644 4.984 4.340 -0.001 0.000 0.257 170 L C -1.843 174.912 176.870 -0.192 0.000 0.922 170 L CA -0.559 54.139 54.840 -0.237 0.000 0.909 170 L CB 1.359 43.227 42.059 -0.319 0.000 1.424 170 L HN 0.018 nan 8.230 nan 0.000 0.422 171 A N 2.534 125.245 122.820 -0.182 0.000 2.299 171 A HA 0.625 4.944 4.320 -0.001 0.000 0.332 171 A C 0.616 178.145 177.584 -0.091 0.000 1.131 171 A CA -0.329 51.635 52.037 -0.121 0.000 0.844 171 A CB 0.845 19.792 19.000 -0.089 0.000 1.251 171 A HN 0.878 nan 8.150 nan 0.000 0.486 172 E N 0.293 120.469 120.200 -0.040 0.000 2.273 172 E HA -0.188 4.161 4.350 -0.001 0.000 0.198 172 E C 1.777 178.368 176.600 -0.014 0.000 1.002 172 E CA 1.555 57.941 56.400 -0.024 0.000 0.828 172 E CB -0.080 29.625 29.700 0.008 0.000 0.747 172 E HN 0.757 nan 8.360 nan 0.000 0.491 173 S N 0.460 116.168 115.700 0.013 0.000 2.527 173 S HA -0.052 4.417 4.470 -0.001 0.000 0.222 173 S C 0.791 175.370 174.600 -0.036 0.000 0.985 173 S CA 0.296 58.518 58.200 0.036 0.000 0.921 173 S CB 0.187 63.496 63.200 0.183 0.000 0.772 173 S HN 0.037 nan 8.310 nan 0.000 0.529 174 D N 1.796 122.132 120.400 -0.107 0.000 2.870 174 D HA 0.189 4.829 4.640 -0.001 0.000 0.241 174 D C 1.105 177.332 176.300 -0.121 0.000 1.234 174 D CA -0.151 53.748 54.000 -0.168 0.000 0.844 174 D CB 0.350 40.970 40.800 -0.300 0.000 1.051 174 D HN 0.254 nan 8.370 nan 0.000 0.469 175 L N 1.138 122.308 121.223 -0.088 0.000 2.189 175 L HA -0.203 4.136 4.340 -0.001 0.000 0.214 175 L C 2.057 178.870 176.870 -0.096 0.000 1.097 175 L CA 1.418 56.209 54.840 -0.081 0.000 0.764 175 L CB -0.367 41.650 42.059 -0.070 0.000 0.900 175 L HN 0.134 nan 8.230 nan 0.000 0.436 176 A N -1.459 121.295 122.820 -0.109 0.000 1.933 176 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 176 A C 2.265 179.715 177.584 -0.223 0.000 1.175 176 A CA 1.710 53.657 52.037 -0.151 0.000 0.628 176 A CB -1.067 17.857 19.000 -0.127 0.000 0.814 176 A HN 0.651 nan 8.150 nan 0.000 0.444 177 Y N 1.180 121.294 120.300 -0.309 0.000 2.097 177 Y HA -0.244 4.306 4.550 -0.001 0.000 0.282 177 Y C 2.697 178.408 175.900 -0.315 0.000 1.152 177 Y CA 2.534 60.451 58.100 -0.306 0.000 1.136 177 Y CB -0.559 37.768 38.460 -0.221 0.000 0.975 177 Y HN 0.324 nan 8.280 nan 0.000 0.498 178 T N 0.877 115.507 114.554 0.127 0.000 2.665 178 T HA -0.258 4.092 4.350 -0.001 0.000 0.268 178 T C 1.906 176.490 174.700 -0.192 0.000 1.035 178 T CA 1.754 63.857 62.100 0.004 0.000 1.151 178 T CB -0.402 68.449 68.868 -0.029 0.000 0.862 178 T HN 0.324 nan 8.240 nan 0.000 0.438 179 R N 0.671 121.039 120.500 -0.220 0.000 2.083 179 R HA -0.105 4.234 4.340 -0.001 0.000 0.237 179 R C 2.657 178.730 176.300 -0.378 0.000 1.137 179 R CA 1.561 57.509 56.100 -0.254 0.000 0.951 179 R CB -0.450 29.727 30.300 -0.205 0.000 0.851 179 R HN 0.421 nan 8.270 nan 0.000 0.434 180 A N 0.717 123.200 122.820 -0.561 0.000 1.873 180 A HA -0.117 4.202 4.320 -0.001 0.000 0.215 180 A C 2.090 179.259 177.584 -0.692 0.000 1.186 180 A CA 1.050 52.633 52.037 -0.757 0.000 0.616 180 A CB -0.434 17.755 19.000 -1.352 0.000 0.823 180 A HN 0.430 nan 8.150 nan 0.000 0.442 181 I N -0.954 119.227 120.570 -0.648 0.000 3.176 181 I HA -0.058 4.111 4.170 -0.001 0.000 0.275 181 I C 1.606 177.451 176.117 -0.453 0.000 1.298 181 I CA 0.744 61.855 61.300 -0.315 0.000 1.445 181 I CB -0.006 37.916 38.000 -0.129 0.000 1.075 181 I HN 0.333 nan 8.210 nan 0.000 0.482 182 M N -0.563 118.715 119.600 -0.536 0.000 2.371 182 M HA 0.228 4.708 4.480 -0.001 0.000 0.246 182 M C 1.100 176.919 176.300 -0.801 0.000 1.103 182 M CA 0.537 55.523 55.300 -0.524 0.000 1.010 182 M CB 0.752 33.187 32.600 -0.276 0.000 1.457 182 M HN 0.314 nan 8.290 nan 0.000 0.486 183 G N 0.398 108.558 108.800 -1.068 0.000 2.130 183 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 183 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 183 G C 0.319 175.021 174.900 -0.329 0.000 0.999 183 G CA 0.069 44.681 45.100 -0.813 0.000 0.686 183 G HN 0.378 nan 8.290 nan 0.000 0.515 184 S N -1.895 113.619 115.700 -0.310 0.000 3.631 184 S HA 0.056 4.525 4.470 -0.001 0.000 0.366 184 S C 2.712 177.231 174.600 -0.136 0.000 0.993 184 S CA 2.041 60.119 58.200 -0.203 0.000 1.167 184 S CB -1.346 61.758 63.200 -0.160 0.000 0.909 184 S HN 2.698 nan 8.310 nan 0.000 0.478 185 G N 0.360 109.083 108.800 -0.128 0.000 2.189 185 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.267 185 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.267 185 G C 0.621 175.478 174.900 -0.073 0.000 0.975 185 G CA 0.987 46.037 45.100 -0.083 0.000 0.644 185 G HN 0.643 nan 8.290 nan 0.000 0.537 186 K N -0.053 120.298 120.400 -0.081 0.000 2.418 186 K HA 0.111 4.431 4.320 -0.001 0.000 0.195 186 K C 0.514 177.073 176.600 -0.069 0.000 1.035 186 K CA 0.552 56.806 56.287 -0.055 0.000 1.003 186 K CB 0.147 32.631 32.500 -0.026 0.000 0.793 186 K HN 0.390 nan 8.250 nan 0.000 0.494 187 E N 1.287 121.401 120.200 -0.144 0.000 2.204 187 E HA 0.096 4.446 4.350 -0.001 0.000 0.276 187 E C -1.163 175.242 176.600 -0.326 0.000 0.974 187 E CA -0.486 55.749 56.400 -0.275 0.000 0.815 187 E CB 1.589 30.927 29.700 -0.604 0.000 1.119 187 E HN -0.051 nan 8.360 nan 0.000 0.393 188 D N 1.528 121.787 120.400 -0.236 0.000 2.454 188 D HA 0.133 4.773 4.640 -0.001 0.000 0.225 188 D C -0.362 175.895 176.300 -0.073 0.000 1.081 188 D CA -0.380 53.558 54.000 -0.103 0.000 0.864 188 D CB 0.087 40.877 40.800 -0.016 0.000 1.040 188 D HN 0.270 nan 8.370 nan 0.000 0.517 189 Y N 1.411 121.750 120.300 0.065 0.000 2.500 189 Y HA 0.116 4.666 4.550 -0.001 0.000 0.270 189 Y C 1.206 177.168 175.900 0.103 0.000 1.134 189 Y CA 0.076 58.235 58.100 0.097 0.000 1.293 189 Y CB 0.062 38.527 38.460 0.008 0.000 1.063 189 Y HN 0.247 nan 8.280 nan 0.000 0.534 190 T N 1.053 115.724 114.554 0.196 0.000 2.765 190 T HA 0.142 4.491 4.350 -0.001 0.000 0.275 190 T C 1.272 176.049 174.700 0.128 0.000 1.007 190 T CA 1.313 63.492 62.100 0.132 0.000 1.175 190 T CB -0.284 68.635 68.868 0.085 0.000 0.993 190 T HN 0.723 nan 8.240 nan 0.000 0.510 191 G N 3.059 111.930 108.800 0.117 0.000 2.233 191 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.270 191 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.270 191 G C 0.236 175.210 174.900 0.123 0.000 1.011 191 G CA 0.192 45.354 45.100 0.102 0.000 0.762 191 G HN 0.607 nan 8.290 nan 0.000 0.511 192 K N 0.308 120.820 120.400 0.187 0.000 2.095 192 K HA 0.436 4.756 4.320 -0.001 0.000 0.252 192 K C -0.535 176.210 176.600 0.242 0.000 0.977 192 K CA -0.744 55.679 56.287 0.226 0.000 0.900 192 K CB 1.026 33.748 32.500 0.369 0.000 1.060 192 K HN 0.080 nan 8.250 nan 0.000 0.449 193 D N 1.545 122.086 120.400 0.235 0.000 2.329 193 D HA 0.249 4.888 4.640 -0.001 0.000 0.232 193 D C -0.591 175.984 176.300 0.458 0.000 1.088 193 D CA -0.309 53.865 54.000 0.289 0.000 0.835 193 D CB 1.457 42.358 40.800 0.168 0.000 1.078 193 D HN 0.004 nan 8.370 nan 0.000 0.495 194 V N 3.017 123.185 119.914 0.424 0.000 2.555 194 V HA 0.394 4.513 4.120 -0.001 0.000 0.302 194 V C -0.201 175.915 176.094 0.037 0.000 1.038 194 V CA -0.937 61.555 62.300 0.320 0.000 0.887 194 V CB 2.103 34.080 31.823 0.257 0.000 0.991 194 V HN 0.312 nan 8.190 nan 0.000 0.434 195 L N 5.731 126.792 121.223 -0.270 0.000 2.322 195 L HA 0.677 5.017 4.340 -0.001 0.000 0.281 195 L C -0.697 176.076 176.870 -0.161 0.000 1.014 195 L CA 0.079 54.629 54.840 -0.483 0.000 0.815 195 L CB 1.329 42.751 42.059 -1.061 0.000 1.247 195 L HN 0.551 nan 8.230 nan 0.000 0.421 196 I N 5.967 126.478 120.570 -0.098 0.000 2.406 196 I HA 0.350 4.520 4.170 -0.001 0.000 0.290 196 I C -0.834 175.259 176.117 -0.040 0.000 0.999 196 I CA -0.599 60.673 61.300 -0.047 0.000 1.124 196 I CB 1.558 39.538 38.000 -0.034 0.000 1.289 196 I HN 0.434 nan 8.210 nan 0.000 0.441 197 L N 6.471 127.677 121.223 -0.029 0.000 2.264 197 L HA 0.700 5.039 4.340 -0.001 0.000 0.289 197 L C 0.937 177.793 176.870 -0.023 0.000 1.044 197 L CA -0.171 54.655 54.840 -0.024 0.000 0.807 197 L CB 0.855 42.907 42.059 -0.011 0.000 1.192 197 L HN 0.962 nan 8.230 nan 0.000 0.425 198 G N 2.255 111.035 108.800 -0.033 0.000 2.520 198 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.248 198 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.248 198 G C 0.574 175.453 174.900 -0.035 0.000 1.161 198 G CA -0.122 44.955 45.100 -0.038 0.000 0.946 198 G HN 1.498 nan 8.290 nan 0.000 0.565 199 G N -0.818 107.960 108.800 -0.035 0.000 2.176 199 G HA2 0.181 4.140 3.960 -0.001 0.000 0.252 199 G HA3 0.181 4.140 3.960 -0.001 0.000 0.252 199 G C 1.852 176.716 174.900 -0.060 0.000 1.024 199 G CA 1.245 46.320 45.100 -0.042 0.000 0.755 199 G HN 2.344 nan 8.290 nan 0.000 0.507 200 G N 0.493 109.256 108.800 -0.062 0.000 2.559 200 G HA2 0.088 4.048 3.960 -0.001 0.000 0.216 200 G HA3 0.088 4.048 3.960 -0.001 0.000 0.216 200 G C 1.204 176.057 174.900 -0.078 0.000 1.126 200 G CA 1.422 46.484 45.100 -0.062 0.000 0.778 200 G HN 0.819 nan 8.290 nan 0.000 0.543 201 D N -0.950 119.393 120.400 -0.094 0.000 2.310 201 D HA 0.170 4.809 4.640 -0.001 0.000 0.212 201 D C 1.928 178.166 176.300 -0.104 0.000 0.965 201 D CA 0.968 54.904 54.000 -0.107 0.000 0.879 201 D CB -0.434 40.285 40.800 -0.135 0.000 0.921 201 D HN 0.378 nan 8.370 nan 0.000 0.510 202 G N -0.687 108.052 108.800 -0.102 0.000 2.179 202 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 202 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 202 G C 1.205 176.032 174.900 -0.121 0.000 0.977 202 G CA 0.531 45.563 45.100 -0.114 0.000 0.641 202 G HN 0.692 nan 8.290 nan 0.000 0.533 203 G N 0.971 109.704 108.800 -0.111 0.000 2.679 203 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.217 203 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.217 203 G C 1.748 176.583 174.900 -0.108 0.000 1.267 203 G CA 1.600 46.636 45.100 -0.106 0.000 0.799 203 G HN 0.773 nan 8.290 nan 0.000 0.606 204 I N 0.313 120.827 120.570 -0.092 0.000 2.208 204 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 204 I C 2.619 178.636 176.117 -0.166 0.000 1.097 204 I CA 0.773 62.000 61.300 -0.121 0.000 1.363 204 I CB -0.384 37.560 38.000 -0.093 0.000 1.051 204 I HN 0.184 nan 8.210 nan 0.000 0.413 205 L N 0.569 121.695 121.223 -0.161 0.000 2.012 205 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 205 L C 2.649 179.371 176.870 -0.246 0.000 1.073 205 L CA 1.859 56.573 54.840 -0.209 0.000 0.748 205 L CB -0.719 41.206 42.059 -0.222 0.000 0.891 205 L HN 0.471 nan 8.230 nan 0.000 0.431 206 C N 0.009 119.182 119.300 -0.211 0.000 2.413 206 C HA -0.154 4.305 4.460 -0.001 0.000 0.276 206 C C 2.715 177.610 174.990 -0.160 0.000 1.236 206 C CA 1.331 60.237 59.018 -0.186 0.000 1.735 206 C CB -0.937 26.716 27.740 -0.144 0.000 2.031 206 C HN 0.649 nan 8.230 nan 0.000 0.474 207 E N 0.052 120.159 120.200 -0.156 0.000 2.158 207 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 207 E C 1.952 178.446 176.600 -0.176 0.000 0.982 207 E CA 0.873 57.185 56.400 -0.146 0.000 0.823 207 E CB -0.498 29.118 29.700 -0.142 0.000 0.766 207 E HN 0.785 nan 8.360 nan 0.000 0.468 208 I N 0.566 120.998 120.570 -0.231 0.000 2.439 208 I HA -0.188 3.981 4.170 -0.001 0.000 0.251 208 I C 2.079 178.094 176.117 -0.170 0.000 1.139 208 I CA 0.496 61.620 61.300 -0.293 0.000 1.438 208 I CB 0.237 38.004 38.000 -0.388 0.000 1.085 208 I HN -0.132 nan 8.210 nan 0.000 0.427 209 V N 1.035 120.862 119.914 -0.146 0.000 2.515 209 V HA -0.265 3.854 4.120 -0.001 0.000 0.250 209 V C 2.185 178.255 176.094 -0.041 0.000 1.058 209 V CA 1.691 63.943 62.300 -0.081 0.000 1.064 209 V CB -0.676 31.062 31.823 -0.142 0.000 0.675 209 V HN 0.403 nan 8.190 nan 0.000 0.461 210 K N -0.075 120.289 120.400 -0.060 0.000 2.362 210 K HA -0.003 4.317 4.320 -0.001 0.000 0.200 210 K C 1.424 178.017 176.600 -0.012 0.000 1.046 210 K CA 0.909 57.176 56.287 -0.033 0.000 0.952 210 K CB -0.094 32.380 32.500 -0.044 0.000 0.753 210 K HN 0.406 nan 8.250 nan 0.000 0.466 211 L N 0.463 121.679 121.223 -0.012 0.000 2.653 211 L HA 0.137 4.476 4.340 -0.001 0.000 0.231 211 L C -0.353 176.552 176.870 0.059 0.000 1.153 211 L CA -0.193 54.664 54.840 0.028 0.000 0.933 211 L CB -0.190 41.896 42.059 0.045 0.000 1.175 211 L HN 0.021 nan 8.230 nan 0.000 0.473 212 K N 0.032 120.461 120.400 0.048 0.000 3.419 212 K HA -0.150 4.170 4.320 -0.001 0.000 0.272 212 K C -2.329 174.327 176.600 0.092 0.000 0.973 212 K CA -0.164 56.162 56.287 0.064 0.000 0.749 212 K CB -1.147 31.386 32.500 0.055 0.000 1.403 212 K HN 0.236 nan 8.250 nan 0.000 0.456 213 P HA -0.032 nan 4.420 nan 0.000 0.274 213 P C 0.344 177.717 177.300 0.121 0.000 1.256 213 P CA -0.263 62.923 63.100 0.143 0.000 0.795 213 P CB 1.009 32.795 31.700 0.143 0.000 1.038 214 K N 0.028 120.504 120.400 0.128 0.000 2.001 214 K HA -0.044 4.276 4.320 -0.001 0.000 0.208 214 K C 0.506 177.167 176.600 0.103 0.000 1.048 214 K CA 1.347 57.693 56.287 0.098 0.000 0.932 214 K CB -0.042 32.510 32.500 0.086 0.000 0.715 214 K HN 0.373 nan 8.250 nan 0.000 0.437 215 M N 0.292 119.973 119.600 0.134 0.000 2.325 215 M HA 0.252 4.731 4.480 -0.001 0.000 0.285 215 M C -2.163 174.248 176.300 0.186 0.000 1.119 215 M CA -0.470 54.916 55.300 0.143 0.000 0.959 215 M CB 2.300 34.971 32.600 0.118 0.000 1.737 215 M HN -0.188 nan 8.290 nan 0.000 0.486 216 V N 3.554 123.577 119.914 0.181 0.000 2.417 216 V HA 0.739 4.858 4.120 -0.001 0.000 0.291 216 V C -0.389 175.809 176.094 0.174 0.000 1.024 216 V CA -0.490 61.908 62.300 0.162 0.000 0.861 216 V CB 1.932 33.819 31.823 0.107 0.000 0.985 216 V HN 0.880 nan 8.190 nan 0.000 0.436 217 T N 6.331 120.968 114.554 0.138 0.000 2.792 217 T HA 0.560 4.909 4.350 -0.001 0.000 0.280 217 T C -0.437 174.304 174.700 0.069 0.000 0.990 217 T CA -0.265 61.919 62.100 0.140 0.000 0.960 217 T CB 1.224 70.220 68.868 0.214 0.000 0.939 217 T HN 0.646 nan 8.240 nan 0.000 0.439 218 M N 4.138 123.785 119.600 0.078 0.000 2.243 218 M HA 0.579 5.059 4.480 -0.001 0.000 0.324 218 M C -1.597 174.721 176.300 0.030 0.000 1.031 218 M CA -0.767 54.552 55.300 0.032 0.000 0.949 218 M CB 0.986 33.599 32.600 0.020 0.000 1.615 218 M HN 0.313 nan 8.290 nan 0.000 0.430 219 V N 4.064 123.980 119.914 0.002 0.000 2.313 219 V HA 0.437 4.557 4.120 -0.001 0.000 0.278 219 V C -0.742 175.334 176.094 -0.031 0.000 1.017 219 V CA -0.527 61.766 62.300 -0.012 0.000 0.823 219 V CB 1.041 32.844 31.823 -0.033 0.000 1.010 219 V HN 0.832 nan 8.190 nan 0.000 0.443 220 E N 3.652 123.834 120.200 -0.031 0.000 2.199 220 E HA 0.443 4.792 4.350 -0.001 0.000 0.265 220 E C 0.168 176.728 176.600 -0.068 0.000 0.882 220 E CA -0.487 55.883 56.400 -0.049 0.000 0.759 220 E CB 1.887 31.567 29.700 -0.034 0.000 1.148 220 E HN 0.525 nan 8.360 nan 0.000 0.412 221 I N 2.396 122.888 120.570 -0.131 0.000 2.716 221 I HA 0.081 4.251 4.170 -0.001 0.000 0.259 221 I C -0.045 175.961 176.117 -0.185 0.000 1.172 221 I CA 0.564 61.733 61.300 -0.219 0.000 1.478 221 I CB 0.542 38.281 38.000 -0.434 0.000 1.104 221 I HN 0.452 nan 8.210 nan 0.000 0.439 222 D N 0.546 120.884 120.400 -0.103 0.000 2.472 222 D HA 0.055 4.695 4.640 -0.001 0.000 0.234 222 D C 0.796 177.137 176.300 0.068 0.000 1.088 222 D CA -0.194 53.840 54.000 0.057 0.000 0.882 222 D CB 1.602 42.459 40.800 0.096 0.000 1.037 222 D HN 0.077 nan 8.370 nan 0.000 0.520 223 Q N 3.473 123.328 119.800 0.093 0.000 2.181 223 Q HA -0.129 4.210 4.340 -0.001 0.000 0.205 223 Q C 1.541 177.567 176.000 0.043 0.000 0.980 223 Q CA 1.685 57.522 55.803 0.056 0.000 0.862 223 Q CB -0.028 28.748 28.738 0.063 0.000 0.905 223 Q HN 0.603 nan 8.270 nan 0.000 0.429 224 M N -1.334 118.313 119.600 0.079 0.000 2.476 224 M HA -0.088 4.391 4.480 -0.001 0.000 0.262 224 M C 1.609 177.924 176.300 0.025 0.000 1.079 224 M CA 0.538 55.885 55.300 0.078 0.000 1.104 224 M CB 0.224 32.913 32.600 0.147 0.000 1.409 224 M HN 0.074 nan 8.290 nan 0.000 0.467 225 V N 0.238 120.162 119.914 0.018 0.000 2.346 225 V HA -0.194 3.926 4.120 -0.001 0.000 0.244 225 V C 2.134 178.182 176.094 -0.076 0.000 1.037 225 V CA 1.408 63.692 62.300 -0.026 0.000 1.029 225 V CB -0.352 31.461 31.823 -0.016 0.000 0.663 225 V HN 0.403 nan 8.190 nan 0.000 0.454 226 I N 0.344 120.881 120.570 -0.055 0.000 2.163 226 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 226 I C 2.339 178.394 176.117 -0.103 0.000 1.085 226 I CA 1.700 62.959 61.300 -0.068 0.000 1.347 226 I CB -0.524 37.453 38.000 -0.039 0.000 1.044 226 I HN 0.341 nan 8.210 nan 0.000 0.408 227 D N 1.013 121.352 120.400 -0.102 0.000 2.092 227 D HA -0.161 4.478 4.640 -0.001 0.000 0.193 227 D C 2.173 178.317 176.300 -0.260 0.000 0.994 227 D CA 1.772 55.687 54.000 -0.141 0.000 0.828 227 D CB -0.682 40.064 40.800 -0.089 0.000 0.963 227 D HN 0.409 nan 8.370 nan 0.000 0.450 228 G N -0.014 108.572 108.800 -0.357 0.000 2.418 228 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 228 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 228 G C 1.915 176.667 174.900 -0.247 0.000 1.158 228 G CA 1.047 45.836 45.100 -0.518 0.000 0.771 228 G HN 0.334 nan 8.290 nan 0.000 0.545 229 C N -0.358 118.833 119.300 -0.182 0.000 2.486 229 C HA 0.197 4.657 4.460 -0.001 0.000 0.279 229 C C 2.669 177.583 174.990 -0.126 0.000 1.302 229 C CA 0.681 59.630 59.018 -0.115 0.000 1.720 229 C CB -0.519 27.160 27.740 -0.101 0.000 2.030 229 C HN 0.496 nan 8.230 nan 0.000 0.490 230 K N 1.025 121.335 120.400 -0.150 0.000 2.089 230 K HA -0.222 4.097 4.320 -0.001 0.000 0.210 230 K C 1.999 178.477 176.600 -0.204 0.000 1.048 230 K CA 1.607 57.805 56.287 -0.148 0.000 0.926 230 K CB -0.071 32.346 32.500 -0.139 0.000 0.714 230 K HN 0.444 nan 8.250 nan 0.000 0.448 231 K N -1.466 118.725 120.400 -0.350 0.000 2.262 231 K HA -0.050 4.269 4.320 -0.001 0.000 0.200 231 K C 0.913 177.208 176.600 -0.508 0.000 1.049 231 K CA 0.852 56.791 56.287 -0.580 0.000 0.979 231 K CB 0.349 32.190 32.500 -1.098 0.000 0.773 231 K HN 0.166 nan 8.250 nan 0.000 0.474 232 Y N -1.737 118.510 120.300 -0.087 0.000 2.448 232 Y HA 0.261 4.810 4.550 -0.001 0.000 0.257 232 Y C 0.736 176.607 175.900 -0.049 0.000 1.089 232 Y CA -0.175 57.888 58.100 -0.062 0.000 1.245 232 Y CB 0.858 39.277 38.460 -0.069 0.000 1.282 232 Y HN -0.141 nan 8.280 nan 0.000 0.529 233 M N -0.110 119.525 119.600 0.057 0.000 2.876 233 M HA 0.304 4.783 4.480 -0.001 0.000 0.367 233 M C 0.843 177.131 176.300 -0.020 0.000 1.242 233 M CA 0.114 55.421 55.300 0.012 0.000 0.889 233 M CB 0.252 32.836 32.600 -0.027 0.000 1.353 233 M HN 0.171 nan 8.290 nan 0.000 0.511 234 R N 0.658 121.150 120.500 -0.014 0.000 2.193 234 R HA -0.074 4.266 4.340 -0.001 0.000 0.229 234 R C 1.528 177.810 176.300 -0.030 0.000 1.110 234 R CA 1.074 57.155 56.100 -0.033 0.000 0.988 234 R CB 0.054 30.336 30.300 -0.031 0.000 0.871 234 R HN 0.416 nan 8.270 nan 0.000 0.458 235 K N -0.383 120.009 120.400 -0.015 0.000 2.365 235 K HA -0.083 4.237 4.320 -0.001 0.000 0.199 235 K C 2.106 178.685 176.600 -0.035 0.000 1.045 235 K CA 1.519 57.795 56.287 -0.017 0.000 0.962 235 K CB 0.088 32.589 32.500 0.001 0.000 0.759 235 K HN 0.211 nan 8.250 nan 0.000 0.469 236 T N -1.391 113.136 114.554 -0.046 0.000 2.925 236 T HA -0.071 4.278 4.350 -0.001 0.000 0.245 236 T C 2.169 176.822 174.700 -0.079 0.000 1.025 236 T CA 0.821 62.880 62.100 -0.068 0.000 1.149 236 T CB -0.368 68.449 68.868 -0.085 0.000 0.866 236 T HN 0.400 nan 8.240 nan 0.000 0.437 237 C N 1.606 120.858 119.300 -0.080 0.000 2.626 237 C HA 0.700 5.159 4.460 -0.001 0.000 0.266 237 C C 2.177 177.111 174.990 -0.092 0.000 1.317 237 C CA -0.825 58.136 59.018 -0.095 0.000 1.716 237 C CB -1.815 25.866 27.740 -0.098 0.000 1.819 237 C HN 0.865 nan 8.230 nan 0.000 0.578 238 G N 2.986 111.743 108.800 -0.073 0.000 2.698 238 G HA2 -0.420 3.540 3.960 -0.001 0.000 0.346 238 G HA3 -0.420 3.540 3.960 -0.001 0.000 0.346 238 G C 0.575 175.439 174.900 -0.060 0.000 1.287 238 G CA 1.489 46.552 45.100 -0.061 0.000 0.990 238 G HN 0.807 nan 8.290 nan 0.000 0.545 239 D N -0.050 120.316 120.400 -0.056 0.000 2.395 239 D HA 0.239 4.879 4.640 -0.001 0.000 0.213 239 D C 2.027 178.300 176.300 -0.045 0.000 1.110 239 D CA 0.783 54.757 54.000 -0.043 0.000 0.835 239 D CB 0.243 41.030 40.800 -0.023 0.000 0.965 239 D HN 0.432 nan 8.370 nan 0.000 0.505 240 V N 0.219 120.076 119.914 -0.095 0.000 2.594 240 V HA -0.159 3.960 4.120 -0.001 0.000 0.253 240 V C 1.628 177.656 176.094 -0.111 0.000 1.069 240 V CA 1.160 63.357 62.300 -0.171 0.000 1.082 240 V CB -0.252 31.383 31.823 -0.314 0.000 0.680 240 V HN 0.170 nan 8.190 nan 0.000 0.469 241 L N -0.159 121.021 121.223 -0.072 0.000 2.611 241 L HA 0.168 4.507 4.340 -0.001 0.000 0.229 241 L C 1.625 178.494 176.870 -0.001 0.000 1.137 241 L CA 0.927 55.746 54.840 -0.034 0.000 0.901 241 L CB -0.476 41.545 42.059 -0.064 0.000 1.098 241 L HN 0.323 nan 8.230 nan 0.000 0.456 242 D N -0.371 120.037 120.400 0.013 0.000 2.162 242 D HA 0.007 4.647 4.640 -0.001 0.000 0.203 242 D C 0.308 176.629 176.300 0.036 0.000 0.967 242 D CA 0.845 54.851 54.000 0.010 0.000 0.840 242 D CB 0.215 41.016 40.800 0.002 0.000 0.972 242 D HN 0.271 nan 8.370 nan 0.000 0.482 243 N N 0.907 119.658 118.700 0.086 0.000 2.417 243 N HA 0.203 4.942 4.740 -0.001 0.000 0.274 243 N C 1.197 176.796 175.510 0.148 0.000 0.987 243 N CA -0.242 52.858 53.050 0.084 0.000 0.912 243 N CB 2.228 40.748 38.487 0.054 0.000 1.177 243 N HN -0.050 nan 8.380 nan 0.000 0.490 244 L N 0.565 121.843 121.223 0.091 0.000 2.189 244 L HA -0.151 4.188 4.340 -0.001 0.000 0.214 244 L C 0.404 177.290 176.870 0.027 0.000 1.097 244 L CA 1.422 56.327 54.840 0.108 0.000 0.764 244 L CB -0.300 41.792 42.059 0.055 0.000 0.900 244 L HN 0.251 nan 8.230 nan 0.000 0.436 245 K N 0.346 120.677 120.400 -0.115 0.000 2.413 245 K HA 0.574 4.893 4.320 -0.001 0.000 0.257 245 K C -0.064 176.233 176.600 -0.505 0.000 0.946 245 K CA -0.268 55.828 56.287 -0.317 0.000 0.823 245 K CB 2.060 34.463 32.500 -0.162 0.000 1.109 245 K HN 0.026 nan 8.250 nan 0.000 0.427 246 G N 0.486 108.661 108.800 -1.042 0.000 3.105 246 G HA2 0.043 4.003 3.960 -0.001 0.000 0.277 246 G HA3 0.043 4.003 3.960 -0.001 0.000 0.277 246 G C 0.148 174.801 174.900 -0.412 0.000 1.375 246 G CA -0.398 44.244 45.100 -0.762 0.000 0.962 246 G HN 0.539 nan 8.290 nan 0.000 0.541 247 D N -1.015 119.307 120.400 -0.131 0.000 2.191 247 D HA -0.198 4.441 4.640 -0.001 0.000 0.190 247 D C 1.670 177.964 176.300 -0.010 0.000 1.007 247 D CA 2.247 56.232 54.000 -0.026 0.000 0.865 247 D CB -0.095 40.736 40.800 0.052 0.000 0.929 247 D HN 0.544 nan 8.370 nan 0.000 0.447 248 C N -1.581 117.750 119.300 0.052 0.000 3.463 248 C HA 0.603 5.062 4.460 -0.001 0.000 0.283 248 C C -0.649 174.461 174.990 0.200 0.000 2.452 248 C CA -0.940 58.144 59.018 0.109 0.000 1.624 248 C CB -1.278 26.539 27.740 0.128 0.000 3.368 248 C HN 0.261 nan 8.230 nan 0.000 0.407 249 Y N -0.527 119.791 120.300 0.030 0.000 2.620 249 Y HA 0.701 5.250 4.550 -0.001 0.000 0.331 249 Y C -1.523 174.397 175.900 0.033 0.000 1.173 249 Y CA -0.856 57.262 58.100 0.031 0.000 1.076 249 Y CB 0.606 39.073 38.460 0.011 0.000 1.336 249 Y HN 0.520 nan 8.280 nan 0.000 0.459 250 Q N 2.136 122.033 119.800 0.161 0.000 2.309 250 Q HA 0.756 5.095 4.340 -0.001 0.000 0.273 250 Q C -2.281 173.831 176.000 0.185 0.000 1.040 250 Q CA -1.226 54.625 55.803 0.080 0.000 0.834 250 Q CB 2.976 31.736 28.738 0.037 0.000 1.345 250 Q HN 0.652 nan 8.270 nan 0.000 0.414 251 V N 3.851 123.862 119.914 0.162 0.000 2.370 251 V HA 0.371 4.490 4.120 -0.001 0.000 0.283 251 V C -0.251 175.889 176.094 0.077 0.000 1.023 251 V CA -0.582 61.792 62.300 0.122 0.000 0.857 251 V CB 1.152 33.047 31.823 0.120 0.000 0.985 251 V HN 0.694 nan 8.190 nan 0.000 0.443 252 L N 5.758 127.019 121.223 0.063 0.000 2.282 252 L HA 0.504 4.843 4.340 -0.001 0.000 0.288 252 L C -0.231 176.652 176.870 0.022 0.000 1.033 252 L CA -0.610 54.256 54.840 0.044 0.000 0.807 252 L CB 1.531 43.617 42.059 0.046 0.000 1.209 252 L HN 0.444 nan 8.230 nan 0.000 0.423 253 I N 4.208 124.791 120.570 0.022 0.000 2.243 253 I HA 0.202 4.371 4.170 -0.001 0.000 0.297 253 I C 0.310 176.432 176.117 0.010 0.000 1.161 253 I CA 0.253 61.562 61.300 0.015 0.000 1.298 253 I CB -0.867 37.151 38.000 0.030 0.000 1.475 253 I HN 0.767 nan 8.210 nan 0.000 0.561 254 E N 2.517 122.709 120.200 -0.014 0.000 2.447 254 E HA 0.287 4.636 4.350 -0.001 0.000 0.279 254 E C -1.295 175.272 176.600 -0.056 0.000 1.053 254 E CA -0.964 55.422 56.400 -0.022 0.000 0.840 254 E CB 1.260 30.951 29.700 -0.016 0.000 1.409 254 E HN 0.088 nan 8.360 nan 0.000 0.461 255 D N 0.739 121.107 120.400 -0.053 0.000 2.458 255 D HA 0.002 4.642 4.640 -0.001 0.000 0.243 255 D C 1.139 177.411 176.300 -0.045 0.000 1.146 255 D CA -0.186 53.780 54.000 -0.056 0.000 0.877 255 D CB 1.124 41.914 40.800 -0.017 0.000 1.176 255 D HN 0.677 nan 8.370 nan 0.000 0.461 256 C N 4.273 123.547 119.300 -0.043 0.000 2.446 256 C HA -0.023 4.436 4.460 -0.001 0.000 0.279 256 C C 2.550 177.520 174.990 -0.034 0.000 1.366 256 C CA -0.383 58.606 59.018 -0.049 0.000 1.763 256 C CB -0.853 26.861 27.740 -0.042 0.000 1.929 256 C HN 0.625 nan 8.230 nan 0.000 0.509 257 I N 3.131 123.708 120.570 0.011 0.000 2.076 257 I HA -0.089 4.080 4.170 -0.001 0.000 0.237 257 I C 0.246 176.365 176.117 0.004 0.000 1.059 257 I CA 1.669 62.993 61.300 0.040 0.000 1.317 257 I CB -2.557 35.514 38.000 0.118 0.000 1.037 257 I HN 0.236 nan 8.210 nan 0.000 0.398 258 P HA -0.090 nan 4.420 nan 0.000 0.218 258 P C 2.155 179.404 177.300 -0.086 0.000 1.148 258 P CA 1.284 64.367 63.100 -0.028 0.000 0.822 258 P CB -0.091 31.597 31.700 -0.020 0.000 0.784 259 V N 0.124 119.953 119.914 -0.142 0.000 2.358 259 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 259 V C 2.786 178.645 176.094 -0.391 0.000 1.047 259 V CA 1.467 63.569 62.300 -0.330 0.000 1.035 259 V CB -1.297 30.317 31.823 -0.347 0.000 0.658 259 V HN 0.008 nan 8.190 nan 0.000 0.452 260 L N -0.438 120.686 121.223 -0.165 0.000 2.042 260 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 260 L C 2.620 179.509 176.870 0.030 0.000 1.076 260 L CA 1.811 56.639 54.840 -0.020 0.000 0.749 260 L CB -0.572 41.508 42.059 0.034 0.000 0.893 260 L HN 0.310 nan 8.230 nan 0.000 0.432 261 K N -0.424 119.975 120.400 -0.001 0.000 2.002 261 K HA -0.215 4.104 4.320 -0.001 0.000 0.209 261 K C 2.184 178.808 176.600 0.039 0.000 1.048 261 K CA 1.312 57.611 56.287 0.021 0.000 0.930 261 K CB -0.284 32.222 32.500 0.010 0.000 0.714 261 K HN 0.150 nan 8.250 nan 0.000 0.438 262 R N 0.352 120.856 120.500 0.006 0.000 2.133 262 R HA -0.245 4.095 4.340 -0.001 0.000 0.245 262 R C 2.242 178.665 176.300 0.204 0.000 1.137 262 R CA 1.997 58.130 56.100 0.055 0.000 0.947 262 R CB -0.365 29.927 30.300 -0.013 0.000 0.865 262 R HN 0.211 nan 8.270 nan 0.000 0.437 263 Y N 0.014 120.366 120.300 0.087 0.000 2.128 263 Y HA -0.139 4.410 4.550 -0.001 0.000 0.284 263 Y C 2.507 178.448 175.900 0.068 0.000 1.154 263 Y CA 0.726 58.890 58.100 0.107 0.000 1.149 263 Y CB -1.232 37.360 38.460 0.220 0.000 0.976 263 Y HN 0.279 nan 8.280 nan 0.000 0.505 264 A N 0.096 123.056 122.820 0.235 0.000 1.883 264 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 264 A C 2.376 180.003 177.584 0.071 0.000 1.186 264 A CA 2.170 54.278 52.037 0.117 0.000 0.624 264 A CB -0.808 18.233 19.000 0.069 0.000 0.822 264 A HN 0.422 nan 8.150 nan 0.000 0.444 265 K N 0.246 120.688 120.400 0.069 0.000 2.074 265 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 265 K C 1.904 178.530 176.600 0.044 0.000 1.048 265 K CA 1.859 58.173 56.287 0.044 0.000 0.926 265 K CB -0.206 32.318 32.500 0.041 0.000 0.713 265 K HN 0.782 nan 8.250 nan 0.000 0.444 266 E N -0.710 119.532 120.200 0.069 0.000 2.511 266 E HA 0.004 4.354 4.350 -0.001 0.000 0.196 266 E C 0.651 177.259 176.600 0.014 0.000 1.066 266 E CA 0.571 56.998 56.400 0.045 0.000 0.871 266 E CB 0.042 29.779 29.700 0.062 0.000 0.863 266 E HN 0.408 nan 8.360 nan 0.000 0.520 267 G N 2.092 110.905 108.800 0.021 0.000 2.221 267 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.265 267 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.265 267 G C -0.037 174.833 174.900 -0.050 0.000 1.041 267 G CA 0.430 45.527 45.100 -0.005 0.000 0.807 267 G HN 0.407 nan 8.290 nan 0.000 0.502 268 R N 0.276 120.732 120.500 -0.074 0.000 2.357 268 R HA 0.558 4.897 4.340 -0.001 0.000 0.296 268 R C -0.074 176.063 176.300 -0.273 0.000 1.052 268 R CA -0.212 55.743 56.100 -0.243 0.000 0.988 268 R CB 0.569 30.638 30.300 -0.386 0.000 1.025 268 R HN 0.445 nan 8.270 nan 0.000 0.469 269 E N 2.680 122.630 120.200 -0.416 0.000 2.369 269 E HA 0.370 4.720 4.350 -0.001 0.000 0.270 269 E C -1.406 174.877 176.600 -0.529 0.000 0.909 269 E CA -0.727 55.506 56.400 -0.279 0.000 0.775 269 E CB 1.834 31.476 29.700 -0.097 0.000 1.270 269 E HN 0.346 nan 8.360 nan 0.000 0.445 270 F N 0.349 120.312 119.950 0.021 0.000 2.577 270 F HA 0.243 4.770 4.527 -0.001 0.000 0.318 270 F C 1.130 176.928 175.800 -0.003 0.000 1.065 270 F CA -0.715 57.305 58.000 0.032 0.000 0.929 270 F CB 1.441 40.495 39.000 0.089 0.000 1.237 270 F HN 0.392 nan 8.300 nan 0.000 0.468 271 D N 0.370 120.858 120.400 0.147 0.000 2.149 271 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 271 D C -0.470 175.640 176.300 -0.317 0.000 0.972 271 D CA 1.913 55.826 54.000 -0.145 0.000 0.835 271 D CB 0.103 40.779 40.800 -0.207 0.000 0.966 271 D HN 0.272 nan 8.370 nan 0.000 0.476 272 Y N -0.389 120.065 120.300 0.258 0.000 2.406 272 Y HA 0.379 4.929 4.550 -0.001 0.000 0.340 272 Y C -0.314 175.696 175.900 0.184 0.000 0.975 272 Y CA -0.899 57.340 58.100 0.232 0.000 1.056 272 Y CB 2.209 40.892 38.460 0.371 0.000 1.210 272 Y HN -0.403 nan 8.280 nan 0.000 0.448 273 V N 5.346 125.437 119.914 0.294 0.000 2.417 273 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 273 V C -0.343 175.779 176.094 0.047 0.000 1.024 273 V CA -0.775 61.620 62.300 0.158 0.000 0.861 273 V CB 1.587 33.564 31.823 0.258 0.000 0.985 273 V HN 0.600 nan 8.190 nan 0.000 0.436 274 I N 4.404 124.978 120.570 0.007 0.000 2.420 274 I HA 0.345 4.515 4.170 -0.001 0.000 0.282 274 I C -0.109 175.954 176.117 -0.091 0.000 1.019 274 I CA -0.384 60.906 61.300 -0.017 0.000 1.130 274 I CB 1.509 39.566 38.000 0.095 0.000 1.262 274 I HN 0.523 nan 8.210 nan 0.000 0.454 275 N N 5.249 123.818 118.700 -0.218 0.000 2.439 275 N HA 0.029 4.768 4.740 -0.001 0.000 0.243 275 N C -0.473 175.042 175.510 0.007 0.000 1.088 275 N CA 0.196 53.191 53.050 -0.092 0.000 0.940 275 N CB 0.743 39.182 38.487 -0.081 0.000 1.180 275 N HN 0.502 nan 8.380 nan 0.000 0.505 276 D N 4.033 124.453 120.400 0.033 0.000 2.894 276 D HA 0.242 4.881 4.640 -0.001 0.000 0.273 276 D C 0.235 176.563 176.300 0.048 0.000 1.328 276 D CA -0.306 53.748 54.000 0.091 0.000 0.845 276 D CB -0.102 40.761 40.800 0.105 0.000 1.072 276 D HN 0.454 nan 8.370 nan 0.000 0.484 277 L N 0.037 121.275 121.223 0.025 0.000 2.479 277 L HA 0.315 4.655 4.340 -0.001 0.000 0.248 277 L C 1.397 178.268 176.870 0.001 0.000 1.205 277 L CA -0.627 54.208 54.840 -0.008 0.000 0.817 277 L CB 0.375 42.411 42.059 -0.037 0.000 1.162 277 L HN 0.120 nan 8.230 nan 0.000 0.486 278 T N -2.106 112.436 114.554 -0.019 0.000 2.813 278 T HA 0.229 4.579 4.350 -0.001 0.000 0.297 278 T C 1.121 175.817 174.700 -0.007 0.000 1.036 278 T CA -0.200 61.889 62.100 -0.019 0.000 1.044 278 T CB 1.080 69.933 68.868 -0.024 0.000 0.993 278 T HN 0.644 nan 8.240 nan 0.000 0.535 279 A N 1.229 124.052 122.820 0.004 0.000 1.892 279 A HA 0.085 4.404 4.320 -0.001 0.000 0.218 279 A C 1.258 178.820 177.584 -0.037 0.000 1.188 279 A CA 1.241 53.284 52.037 0.010 0.000 0.631 279 A CB -0.868 18.158 19.000 0.042 0.000 0.822 279 A HN 0.780 nan 8.150 nan 0.000 0.447 280 V N 1.799 121.698 119.914 -0.025 0.000 2.318 280 V HA 0.275 4.394 4.120 -0.001 0.000 0.271 280 V C -2.410 173.704 176.094 0.032 0.000 1.030 280 V CA -1.763 60.530 62.300 -0.012 0.000 0.844 280 V CB 0.685 32.507 31.823 -0.002 0.000 1.015 280 V HN 0.202 nan 8.190 nan 0.000 0.460 281 P HA 0.204 nan 4.420 nan 0.000 0.270 281 P C -0.178 177.260 177.300 0.230 0.000 1.227 281 P CA -0.105 63.030 63.100 0.059 0.000 0.788 281 P CB 0.703 32.307 31.700 -0.161 0.000 0.926 282 I N 0.660 121.328 120.570 0.164 0.000 2.396 282 I HA 0.282 4.451 4.170 -0.001 0.000 0.292 282 I C 0.640 176.873 176.117 0.194 0.000 0.999 282 I CA 0.182 61.559 61.300 0.129 0.000 1.310 282 I CB 1.033 39.024 38.000 -0.015 0.000 1.404 282 I HN 0.247 nan 8.210 nan 0.000 0.496 283 S N 2.733 118.488 115.700 0.092 0.000 2.536 283 S HA 0.485 4.955 4.470 -0.001 0.000 0.287 283 S C 0.241 174.838 174.600 -0.004 0.000 1.101 283 S CA -0.410 57.769 58.200 -0.034 0.000 0.950 283 S CB 1.535 64.498 63.200 -0.396 0.000 1.056 283 S HN 0.744 nan 8.310 nan 0.000 0.481 284 T N 0.092 114.648 114.554 0.003 0.000 3.084 284 T HA 0.370 4.719 4.350 -0.001 0.000 0.270 284 T C 0.573 175.258 174.700 -0.025 0.000 1.008 284 T CA -0.237 61.876 62.100 0.021 0.000 0.900 284 T CB 0.108 69.027 68.868 0.085 0.000 1.084 284 T HN 0.329 nan 8.240 nan 0.000 0.538 291 T N 0.032 114.572 114.554 -0.023 0.000 2.720 291 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 291 T C 1.419 176.033 174.700 -0.143 0.000 1.037 291 T CA 1.526 63.546 62.100 -0.134 0.000 1.144 291 T CB -1.050 67.584 68.868 -0.390 0.000 0.864 291 T HN 0.623 nan 8.240 nan 0.000 0.444 292 W N 1.995 123.355 121.300 0.100 0.000 2.381 292 W HA 0.112 4.772 4.660 -0.001 0.000 0.301 292 W C 2.650 179.207 176.519 0.064 0.000 1.205 292 W CA 0.538 57.924 57.345 0.068 0.000 1.285 292 W CB -0.242 29.236 29.460 0.031 0.000 1.133 292 W HN 0.308 nan 8.180 nan 0.000 0.521 293 E N -0.197 120.167 120.200 0.274 0.000 2.085 293 E HA -0.250 4.099 4.350 -0.001 0.000 0.194 293 E C 1.993 178.731 176.600 0.231 0.000 0.994 293 E CA 1.399 57.915 56.400 0.193 0.000 0.801 293 E CB -0.585 29.202 29.700 0.146 0.000 0.743 293 E HN 0.181 nan 8.360 nan 0.000 0.453 294 F N 1.608 121.579 119.950 0.034 0.000 2.126 294 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 294 F C 1.956 177.774 175.800 0.031 0.000 1.096 294 F CA 1.208 59.217 58.000 0.014 0.000 1.255 294 F CB -0.433 38.556 39.000 -0.019 0.000 0.997 294 F HN -0.059 nan 8.300 nan 0.000 0.479 295 L N -0.409 120.842 121.223 0.046 0.000 2.046 295 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 295 L C 2.757 179.631 176.870 0.006 0.000 1.077 295 L CA 1.503 56.336 54.840 -0.011 0.000 0.747 295 L CB -0.757 41.380 42.059 0.130 0.000 0.896 295 L HN 0.069 nan 8.230 nan 0.000 0.432 296 R N 0.548 121.075 120.500 0.045 0.000 2.091 296 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 296 R C 2.359 178.663 176.300 0.005 0.000 1.136 296 R CA 1.603 57.699 56.100 -0.007 0.000 0.959 296 R CB -0.400 29.908 30.300 0.013 0.000 0.856 296 R HN 0.203 nan 8.270 nan 0.000 0.437 297 L N 1.306 122.563 121.223 0.057 0.000 2.043 297 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 297 L C 2.074 178.959 176.870 0.025 0.000 1.075 297 L CA 1.749 56.633 54.840 0.073 0.000 0.752 297 L CB -0.311 41.854 42.059 0.176 0.000 0.891 297 L HN 0.220 nan 8.230 nan 0.000 0.432 298 I N -1.552 118.993 120.570 -0.042 0.000 2.353 298 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 298 I C 2.321 178.438 176.117 -0.000 0.000 1.119 298 I CA 0.863 62.135 61.300 -0.048 0.000 1.417 298 I CB -0.254 37.660 38.000 -0.144 0.000 1.078 298 I HN 0.233 nan 8.210 nan 0.000 0.421 299 L N 0.205 121.399 121.223 -0.048 0.000 2.017 299 L HA -0.243 4.097 4.340 -0.001 0.000 0.208 299 L C 2.250 179.070 176.870 -0.084 0.000 1.073 299 L CA 1.338 56.084 54.840 -0.157 0.000 0.745 299 L CB -0.587 41.335 42.059 -0.227 0.000 0.894 299 L HN 0.244 nan 8.230 nan 0.000 0.432 300 D N 0.056 120.457 120.400 0.001 0.000 2.092 300 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 300 D C 2.359 178.737 176.300 0.130 0.000 0.994 300 D CA 1.356 55.428 54.000 0.120 0.000 0.828 300 D CB -0.185 40.682 40.800 0.112 0.000 0.963 300 D HN 0.203 nan 8.370 nan 0.000 0.450 301 L N 0.512 121.779 121.223 0.074 0.000 2.042 301 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 301 L C 2.599 179.543 176.870 0.123 0.000 1.076 301 L CA 1.011 55.898 54.840 0.079 0.000 0.749 301 L CB -0.396 41.702 42.059 0.065 0.000 0.893 301 L HN -0.055 nan 8.230 nan 0.000 0.432 302 S N -0.747 115.025 115.700 0.121 0.000 2.368 302 S HA -0.143 4.326 4.470 -0.001 0.000 0.225 302 S C 2.018 176.724 174.600 0.176 0.000 1.030 302 S CA 1.200 59.510 58.200 0.183 0.000 0.999 302 S CB -0.162 63.189 63.200 0.251 0.000 0.844 302 S HN 0.249 nan 8.310 nan 0.000 0.459 303 M N 1.467 121.134 119.600 0.112 0.000 2.080 303 M HA -0.043 4.437 4.480 -0.001 0.000 0.260 303 M C 1.945 178.411 176.300 0.277 0.000 1.068 303 M CA 1.497 56.893 55.300 0.161 0.000 1.109 303 M CB -1.218 31.453 32.600 0.118 0.000 1.342 303 M HN 0.154 nan 8.290 nan 0.000 0.405 304 K N -0.037 120.531 120.400 0.280 0.000 2.281 304 K HA -0.096 4.224 4.320 -0.001 0.000 0.203 304 K C 1.499 178.194 176.600 0.157 0.000 1.046 304 K CA 1.098 57.475 56.287 0.150 0.000 0.938 304 K CB -0.051 32.425 32.500 -0.041 0.000 0.737 304 K HN 0.413 nan 8.250 nan 0.000 0.458 305 V N -1.385 118.660 119.914 0.218 0.000 3.376 305 V HA 0.274 4.393 4.120 -0.001 0.000 0.313 305 V C -0.145 176.137 176.094 0.314 0.000 1.393 305 V CA -0.623 61.846 62.300 0.281 0.000 1.125 305 V CB -0.094 31.993 31.823 0.440 0.000 1.037 305 V HN -0.023 nan 8.190 nan 0.000 0.440 306 L N 1.651 123.019 121.223 0.241 0.000 2.295 306 L HA 0.546 4.886 4.340 -0.001 0.000 0.285 306 L C 0.321 177.270 176.870 0.132 0.000 1.035 306 L CA -0.427 54.541 54.840 0.212 0.000 0.806 306 L CB 1.297 43.475 42.059 0.198 0.000 1.214 306 L HN 0.133 nan 8.230 nan 0.000 0.426 307 K N 2.611 123.065 120.400 0.088 0.000 2.436 307 K HA -0.034 4.286 4.320 -0.001 0.000 0.275 307 K C 0.771 177.393 176.600 0.037 0.000 0.999 307 K CA 0.161 56.470 56.287 0.036 0.000 0.980 307 K CB 0.879 33.372 32.500 -0.011 0.000 0.919 307 K HN 0.654 nan 8.250 nan 0.000 0.484 308 Q N 2.282 122.103 119.800 0.034 0.000 2.133 308 Q HA -0.236 4.104 4.340 -0.001 0.000 0.208 308 Q C 0.815 176.839 176.000 0.039 0.000 0.991 308 Q CA 2.367 58.195 55.803 0.041 0.000 0.867 308 Q CB -0.042 28.716 28.738 0.033 0.000 0.911 308 Q HN 0.704 nan 8.270 nan 0.000 0.417 309 D N -1.351 119.052 120.400 0.005 0.000 2.358 309 D HA 0.164 4.803 4.640 -0.001 0.000 0.224 309 D C 0.566 176.824 176.300 -0.070 0.000 1.123 309 D CA 0.344 54.332 54.000 -0.019 0.000 0.833 309 D CB -0.477 40.303 40.800 -0.034 0.000 0.946 309 D HN 0.239 nan 8.370 nan 0.000 0.505 310 G N -0.281 108.485 108.800 -0.058 0.000 2.537 310 G HA2 0.544 4.504 3.960 -0.001 0.000 0.297 310 G HA3 0.544 4.504 3.960 -0.001 0.000 0.297 310 G C -0.618 174.244 174.900 -0.063 0.000 1.310 310 G CA -0.789 44.223 45.100 -0.147 0.000 1.027 310 G HN 0.081 nan 8.290 nan 0.000 0.505 311 K N -0.959 119.381 120.400 -0.101 0.000 2.464 311 K HA 0.332 4.652 4.320 -0.001 0.000 0.253 311 K C -1.986 174.593 176.600 -0.034 0.000 0.933 311 K CA -0.678 55.581 56.287 -0.047 0.000 0.801 311 K CB 2.795 35.188 32.500 -0.179 0.000 1.271 311 K HN 0.537 nan 8.250 nan 0.000 0.430 312 Y N 2.717 122.910 120.300 -0.178 0.000 2.352 312 Y HA 0.515 5.064 4.550 -0.001 0.000 0.339 312 Y C -1.477 174.331 175.900 -0.153 0.000 0.992 312 Y CA -0.687 57.371 58.100 -0.070 0.000 1.100 312 Y CB 0.717 39.212 38.460 0.059 0.000 1.192 312 Y HN 0.407 nan 8.280 nan 0.000 0.458 313 F N 3.001 122.890 119.950 -0.101 0.000 2.561 313 F HA 0.751 5.277 4.527 -0.001 0.000 0.321 313 F C 0.175 175.855 175.800 -0.200 0.000 1.065 313 F CA -0.658 57.348 58.000 0.010 0.000 0.934 313 F CB 2.406 41.444 39.000 0.063 0.000 1.215 313 F HN 0.474 nan 8.300 nan 0.000 0.471 314 T N 0.398 115.112 114.554 0.268 0.000 2.718 314 T HA 0.401 4.750 4.350 -0.001 0.000 0.306 314 T C -1.939 172.907 174.700 0.244 0.000 1.485 314 T CA -0.814 61.384 62.100 0.164 0.000 0.997 314 T CB 1.324 70.256 68.868 0.107 0.000 1.504 314 T HN 0.595 nan 8.240 nan 0.000 0.497 315 Q N 1.027 120.908 119.800 0.135 0.000 2.267 315 Q HA 0.660 4.999 4.340 -0.001 0.000 0.255 315 Q C 0.840 176.843 176.000 0.005 0.000 0.923 315 Q CA -0.097 55.695 55.803 -0.018 0.000 0.925 315 Q CB 1.158 29.969 28.738 0.122 0.000 1.195 315 Q HN 0.728 nan 8.270 nan 0.000 0.417 316 G N 2.367 111.114 108.800 -0.088 0.000 2.583 316 G HA2 0.061 4.020 3.960 -0.001 0.000 0.215 316 G HA3 0.061 4.020 3.960 -0.001 0.000 0.215 316 G C -0.036 174.686 174.900 -0.296 0.000 1.481 316 G CA 0.283 45.318 45.100 -0.109 0.000 0.948 316 G HN 0.676 nan 8.290 nan 0.000 0.511 317 N N -2.425 115.843 118.700 -0.721 0.000 3.179 317 N HA 0.120 4.859 4.740 -0.001 0.000 0.250 317 N C -0.476 173.896 175.510 -1.896 0.000 1.507 317 N CA -0.121 52.255 53.050 -1.123 0.000 0.883 317 N CB 0.942 39.149 38.487 -0.466 0.000 1.435 317 N HN 0.606 nan 8.380 nan 0.000 0.532 318 C N 0.328 118.567 119.300 -1.768 0.000 2.703 318 C HA 0.288 4.747 4.460 -0.001 0.000 0.411 318 C C 2.368 177.091 174.990 -0.445 0.000 1.290 318 C CA -0.670 57.802 59.018 -0.910 0.000 2.054 318 C CB -0.575 26.976 27.740 -0.315 0.000 2.732 318 C HN 0.429 nan 8.230 nan 0.000 0.650 319 V N 2.935 122.718 119.914 -0.219 0.000 2.380 319 V HA -0.196 3.924 4.120 -0.001 0.000 0.251 319 V C 2.280 178.327 176.094 -0.078 0.000 1.063 319 V CA 2.501 64.731 62.300 -0.116 0.000 1.055 319 V CB -0.767 31.039 31.823 -0.028 0.000 0.657 319 V HN 0.895 nan 8.190 nan 0.000 0.455 320 N N -0.169 118.496 118.700 -0.058 0.000 2.446 320 N HA 0.063 4.802 4.740 -0.001 0.000 0.179 320 N C 0.863 176.355 175.510 -0.029 0.000 1.054 320 N CA 0.462 53.497 53.050 -0.026 0.000 0.905 320 N CB -0.113 38.375 38.487 0.001 0.000 0.973 320 N HN 0.386 nan 8.380 nan 0.000 0.448 321 L N 2.372 123.558 121.223 -0.061 0.000 2.437 321 L HA 0.076 4.415 4.340 -0.001 0.000 0.243 321 L C 1.585 178.443 176.870 -0.019 0.000 1.346 321 L CA -0.139 54.681 54.840 -0.034 0.000 1.233 321 L CB -0.596 41.437 42.059 -0.042 0.000 1.436 321 L HN 0.175 nan 8.230 nan 0.000 0.416 322 T N -3.676 110.872 114.554 -0.009 0.000 2.777 322 T HA -0.220 4.129 4.350 -0.001 0.000 0.266 322 T C 1.512 176.213 174.700 0.003 0.000 1.040 322 T CA 1.062 63.162 62.100 -0.000 0.000 1.141 322 T CB 0.068 68.936 68.868 0.001 0.000 0.868 322 T HN 0.491 nan 8.240 nan 0.000 0.444 323 E N 1.384 121.584 120.200 -0.000 0.000 2.051 323 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 323 E C 2.520 179.100 176.600 -0.033 0.000 0.991 323 E CA 1.064 57.451 56.400 -0.021 0.000 0.799 323 E CB -0.388 29.306 29.700 -0.009 0.000 0.748 323 E HN 0.653 nan 8.360 nan 0.000 0.449 324 A N 0.870 123.720 122.820 0.049 0.000 1.933 324 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 324 A C 2.178 179.846 177.584 0.139 0.000 1.175 324 A CA 0.945 53.083 52.037 0.168 0.000 0.628 324 A CB -0.553 18.613 19.000 0.277 0.000 0.814 324 A HN 0.249 nan 8.150 nan 0.000 0.444 325 L N -0.905 120.370 121.223 0.088 0.000 2.017 325 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 325 L C 2.940 179.876 176.870 0.111 0.000 1.073 325 L CA 1.532 56.458 54.840 0.142 0.000 0.745 325 L CB -0.471 41.657 42.059 0.114 0.000 0.894 325 L HN 0.489 nan 8.230 nan 0.000 0.432 326 S N 0.153 115.864 115.700 0.018 0.000 2.359 326 S HA -0.172 4.297 4.470 -0.001 0.000 0.224 326 S C 1.995 176.496 174.600 -0.166 0.000 1.035 326 S CA 1.375 59.550 58.200 -0.041 0.000 1.018 326 S CB -0.276 62.894 63.200 -0.051 0.000 0.876 326 S HN 0.299 nan 8.310 nan 0.000 0.448 327 L N -0.062 120.968 121.223 -0.323 0.000 2.131 327 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 327 L C 2.382 178.934 176.870 -0.529 0.000 1.092 327 L CA 1.607 56.064 54.840 -0.639 0.000 0.759 327 L CB -0.718 40.554 42.059 -1.313 0.000 0.903 327 L HN 0.441 nan 8.230 nan 0.000 0.435 328 Y N 1.309 121.410 120.300 -0.332 0.000 2.224 328 Y HA -0.255 4.294 4.550 -0.001 0.000 0.289 328 Y C 2.323 178.067 175.900 -0.261 0.000 1.146 328 Y CA 1.745 59.792 58.100 -0.089 0.000 1.182 328 Y CB -0.109 38.354 38.460 0.006 0.000 0.983 328 Y HN 0.230 nan 8.280 nan 0.000 0.524 329 E N -0.209 119.773 120.200 -0.364 0.000 2.285 329 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 329 E C 1.906 178.285 176.600 -0.368 0.000 0.997 329 E CA 0.827 56.939 56.400 -0.480 0.000 0.845 329 E CB -0.086 29.484 29.700 -0.216 0.000 0.782 329 E HN 0.633 nan 8.360 nan 0.000 0.491 330 E N 0.893 120.917 120.200 -0.294 0.000 2.118 330 E HA -0.218 4.132 4.350 -0.001 0.000 0.195 330 E C 2.046 178.489 176.600 -0.262 0.000 0.992 330 E CA 0.903 57.159 56.400 -0.240 0.000 0.804 330 E CB 0.073 29.636 29.700 -0.229 0.000 0.741 330 E HN 0.216 nan 8.360 nan 0.000 0.458 331 Q N 0.274 119.871 119.800 -0.338 0.000 2.167 331 Q HA -0.100 4.240 4.340 -0.001 0.000 0.202 331 Q C 2.329 178.111 176.000 -0.363 0.000 0.970 331 Q CA 0.886 56.506 55.803 -0.305 0.000 0.855 331 Q CB -0.347 28.211 28.738 -0.301 0.000 0.911 331 Q HN 0.385 nan 8.270 nan 0.000 0.438 332 L N -0.190 120.725 121.223 -0.513 0.000 2.265 332 L HA -0.077 4.263 4.340 -0.001 0.000 0.215 332 L C 1.988 178.691 176.870 -0.278 0.000 1.117 332 L CA 1.104 55.670 54.840 -0.457 0.000 0.782 332 L CB -0.499 41.184 42.059 -0.627 0.000 0.914 332 L HN 0.248 nan 8.230 nan 0.000 0.441 333 G N -0.902 107.764 108.800 -0.223 0.000 2.939 333 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.210 333 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.210 333 G C 1.358 176.182 174.900 -0.127 0.000 1.160 333 G CA -0.298 44.716 45.100 -0.144 0.000 0.770 333 G HN 0.232 nan 8.290 nan 0.000 0.543 334 R N -0.085 120.331 120.500 -0.140 0.000 2.609 334 R HA 0.385 4.725 4.340 -0.001 0.000 0.326 334 R C -0.148 176.105 176.300 -0.080 0.000 1.090 334 R CA -0.206 55.836 56.100 -0.097 0.000 1.072 334 R CB 0.157 30.405 30.300 -0.086 0.000 1.330 334 R HN 0.236 nan 8.270 nan 0.000 0.572 335 L N -0.447 120.710 121.223 -0.110 0.000 2.365 335 L HA 0.258 4.597 4.340 -0.001 0.000 0.267 335 L C 1.203 178.026 176.870 -0.077 0.000 1.033 335 L CA -0.982 53.803 54.840 -0.091 0.000 0.802 335 L CB 0.414 42.367 42.059 -0.177 0.000 1.267 335 L HN 0.171 nan 8.230 nan 0.000 0.457 336 Y N 0.068 120.337 120.300 -0.052 0.000 2.483 336 Y HA 0.041 4.591 4.550 -0.001 0.000 0.291 336 Y C 0.681 176.560 175.900 -0.035 0.000 1.143 336 Y CA -0.913 57.166 58.100 -0.035 0.000 1.289 336 Y CB -0.550 37.897 38.460 -0.022 0.000 0.983 336 Y HN 0.516 nan 8.280 nan 0.000 0.556 337 C N -1.021 117.830 119.300 -0.748 0.000 2.994 337 C HA 0.778 5.237 4.460 -0.001 0.000 0.304 337 C C -2.889 171.883 174.990 -0.364 0.000 1.273 337 C CA -2.747 55.903 59.018 -0.614 0.000 1.537 337 C CB 1.623 28.793 27.740 -0.949 0.000 2.001 337 C HN 0.107 nan 8.230 nan 0.000 0.471 338 P HA 0.506 nan 4.420 nan 0.000 0.278 338 P C -0.436 176.743 177.300 -0.201 0.000 1.238 338 P CA -0.079 62.912 63.100 -0.182 0.000 0.794 338 P CB 0.999 32.625 31.700 -0.124 0.000 0.955 339 V N -1.010 118.781 119.914 -0.205 0.000 3.078 339 V HA 0.664 4.783 4.120 -0.001 0.000 0.311 339 V C -0.748 175.161 176.094 -0.309 0.000 1.138 339 V CA -0.923 61.224 62.300 -0.255 0.000 1.007 339 V CB 2.492 34.168 31.823 -0.246 0.000 1.045 339 V HN 0.476 nan 8.190 nan 0.000 0.432 340 E N 2.331 122.158 120.200 -0.621 0.000 2.299 340 E HA 0.791 5.141 4.350 -0.001 0.000 0.260 340 E C -1.422 174.584 176.600 -0.989 0.000 0.944 340 E CA -0.482 55.429 56.400 -0.814 0.000 0.815 340 E CB 2.926 32.024 29.700 -1.004 0.000 1.252 340 E HN 0.871 nan 8.360 nan 0.000 0.418 341 F N -1.540 117.895 119.950 -0.857 0.000 2.678 341 F HA 0.577 5.103 4.527 -0.001 0.000 0.308 341 F C -1.080 174.760 175.800 0.067 0.000 1.118 341 F CA -0.930 56.834 58.000 -0.393 0.000 0.959 341 F CB 1.405 40.395 39.000 -0.015 0.000 1.305 341 F HN 0.407 nan 8.300 nan 0.000 0.443 342 S N 1.008 117.026 115.700 0.530 0.000 2.600 342 S HA 0.785 5.255 4.470 -0.001 0.000 0.300 342 S C -1.393 173.448 174.600 0.401 0.000 1.087 342 S CA -1.078 57.357 58.200 0.390 0.000 0.965 342 S CB 2.339 65.787 63.200 0.412 0.000 1.089 342 S HN 0.782 nan 8.310 nan 0.000 0.496 343 K N 0.732 121.252 120.400 0.200 0.000 2.318 343 K HA 0.544 4.863 4.320 -0.001 0.000 0.249 343 K C -1.000 175.627 176.600 0.046 0.000 0.942 343 K CA -0.613 55.685 56.287 0.019 0.000 0.808 343 K CB 2.024 34.469 32.500 -0.092 0.000 1.189 343 K HN 0.893 nan 8.250 nan 0.000 0.428 344 E N 2.761 122.987 120.200 0.044 0.000 2.331 344 E HA 0.374 4.723 4.350 -0.001 0.000 0.275 344 E C -1.154 175.513 176.600 0.111 0.000 0.895 344 E CA -0.785 55.658 56.400 0.073 0.000 0.753 344 E CB 1.404 31.150 29.700 0.077 0.000 1.216 344 E HN 0.404 nan 8.360 nan 0.000 0.434 345 I N 2.530 123.155 120.570 0.091 0.000 2.353 345 I HA 0.386 4.555 4.170 -0.001 0.000 0.293 345 I C -0.687 175.521 176.117 0.152 0.000 0.992 345 I CA -1.044 60.328 61.300 0.121 0.000 1.268 345 I CB 1.565 39.606 38.000 0.070 0.000 1.387 345 I HN 0.341 nan 8.210 nan 0.000 0.478 346 V N 5.548 125.614 119.914 0.254 0.000 2.760 346 V HA 0.228 4.347 4.120 -0.001 0.000 0.309 346 V C -0.719 175.511 176.094 0.227 0.000 1.077 346 V CA -0.724 61.695 62.300 0.198 0.000 0.910 346 V CB 2.299 34.205 31.823 0.139 0.000 1.008 346 V HN 0.871 nan 8.190 nan 0.000 0.424 347 C N 5.937 125.306 119.300 0.117 0.000 2.246 347 C HA 0.673 5.132 4.460 -0.001 0.000 0.329 347 C C 0.018 175.028 174.990 0.034 0.000 1.221 347 C CA -0.246 58.835 59.018 0.104 0.000 1.697 347 C CB -0.477 27.305 27.740 0.070 0.000 2.312 347 C HN 0.667 nan 8.230 nan 0.000 0.509 348 V N 10.609 130.527 119.914 0.006 0.000 2.333 348 V HA 0.276 4.395 4.120 -0.001 0.000 0.274 348 V C -1.292 174.663 176.094 -0.232 0.000 1.028 348 V CA -1.109 61.060 62.300 -0.219 0.000 0.851 348 V CB 1.473 32.940 31.823 -0.594 0.000 1.000 348 V HN 0.713 nan 8.190 nan 0.000 0.456 349 P HA -0.227 nan 4.420 nan 0.000 0.217 349 P C 1.658 178.663 177.300 -0.492 0.000 1.162 349 P CA 2.051 65.068 63.100 -0.138 0.000 0.901 349 P CB 0.139 31.841 31.700 0.002 0.000 0.793 350 S N -3.415 111.828 115.700 -0.762 0.000 2.603 350 S HA -0.028 4.441 4.470 -0.001 0.000 0.220 350 S C 1.565 176.097 174.600 -0.114 0.000 0.967 350 S CA 0.076 57.642 58.200 -1.056 0.000 0.920 350 S CB -1.023 61.695 63.200 -0.803 0.000 0.773 350 S HN -0.006 nan 8.310 nan 0.000 0.529 351 Y N 1.463 121.640 120.300 -0.205 0.000 2.314 351 Y HA 0.365 4.915 4.550 -0.001 0.000 0.294 351 Y C 1.519 177.456 175.900 0.061 0.000 1.119 351 Y CA -0.659 57.409 58.100 -0.052 0.000 1.179 351 Y CB -0.517 37.915 38.460 -0.046 0.000 1.025 351 Y HN 0.205 nan 8.280 nan 0.000 0.541 352 L N 1.162 122.501 121.223 0.193 0.000 4.232 352 L HA -0.285 4.055 4.340 -0.001 0.000 0.415 352 L C -0.453 176.521 176.870 0.173 0.000 1.168 352 L CA 1.076 55.998 54.840 0.137 0.000 0.966 352 L CB -2.315 39.775 42.059 0.051 0.000 2.052 352 L HN 0.348 nan 8.230 nan 0.000 0.887 353 E N -0.902 119.450 120.200 0.253 0.000 2.354 353 E HA 0.624 4.974 4.350 -0.001 0.000 0.283 353 E C -0.545 176.267 176.600 0.353 0.000 0.938 353 E CA -1.139 55.418 56.400 0.261 0.000 0.777 353 E CB 1.459 31.325 29.700 0.276 0.000 1.222 353 E HN 0.121 nan 8.360 nan 0.000 0.423 354 L N 1.879 123.257 121.223 0.259 0.000 2.461 354 L HA 0.276 4.616 4.340 -0.001 0.000 0.272 354 L C -0.007 177.078 176.870 0.359 0.000 1.197 354 L CA -0.114 54.895 54.840 0.281 0.000 0.836 354 L CB 0.436 42.594 42.059 0.166 0.000 1.105 354 L HN 0.455 nan 8.230 nan 0.000 0.477 355 W N 2.544 123.942 121.300 0.165 0.000 2.736 355 W HA 0.531 5.190 4.660 -0.001 0.000 0.335 355 W C -1.306 175.225 176.519 0.021 0.000 1.059 355 W CA -0.686 56.713 57.345 0.090 0.000 1.226 355 W CB 2.053 31.619 29.460 0.176 0.000 1.416 355 W HN 0.062 nan 8.180 nan 0.000 0.505 356 V N 5.441 125.124 119.914 -0.385 0.000 2.407 356 V HA 0.329 4.448 4.120 -0.001 0.000 0.278 356 V C -0.496 175.377 176.094 -0.368 0.000 1.037 356 V CA -0.293 61.845 62.300 -0.270 0.000 0.900 356 V CB 0.898 32.505 31.823 -0.361 0.000 0.983 356 V HN 0.272 nan 8.190 nan 0.000 0.459 357 F N 3.576 123.483 119.950 -0.071 0.000 2.469 357 F HA 0.603 5.129 4.527 -0.001 0.000 0.332 357 F C -0.233 175.554 175.800 -0.021 0.000 1.103 357 F CA -0.615 57.391 58.000 0.011 0.000 0.979 357 F CB 1.445 40.449 39.000 0.008 0.000 1.137 357 F HN 0.349 nan 8.300 nan 0.000 0.463 358 Y N 0.682 121.174 120.300 0.320 0.000 2.361 358 Y HA 0.487 5.037 4.550 -0.001 0.000 0.332 358 Y C 0.256 176.456 175.900 0.501 0.000 1.101 358 Y CA -0.623 57.708 58.100 0.384 0.000 1.137 358 Y CB 1.847 40.509 38.460 0.337 0.000 1.207 358 Y HN 0.410 nan 8.280 nan 0.000 0.463 359 T N 3.367 118.344 114.554 0.705 0.000 2.786 359 T HA 0.552 4.902 4.350 -0.001 0.000 0.283 359 T C -0.870 174.250 174.700 0.700 0.000 0.992 359 T CA -0.646 61.851 62.100 0.661 0.000 0.954 359 T CB 0.686 69.949 68.868 0.657 0.000 0.934 359 T HN 0.290 nan 8.240 nan 0.000 0.440 360 V N 4.228 124.479 119.914 0.562 0.000 2.555 360 V HA 0.807 4.927 4.120 -0.001 0.000 0.302 360 V C -0.840 175.509 176.094 0.424 0.000 1.038 360 V CA -1.039 61.487 62.300 0.378 0.000 0.887 360 V CB 1.441 33.382 31.823 0.197 0.000 0.991 360 V HN 1.013 nan 8.190 nan 0.000 0.434 361 W N 2.015 123.369 121.300 0.090 0.000 3.083 361 W HA 0.755 5.415 4.660 -0.001 0.000 0.333 361 W C -0.864 175.658 176.519 0.004 0.000 1.217 361 W CA -1.294 56.069 57.345 0.031 0.000 1.170 361 W CB 1.054 30.528 29.460 0.023 0.000 1.437 361 W HN 0.304 nan 8.180 nan 0.000 0.557 362 K N 2.583 123.064 120.400 0.134 0.000 2.412 362 K HA 0.043 4.362 4.320 -0.001 0.000 0.281 362 K C 0.205 176.835 176.600 0.049 0.000 1.027 362 K CA -0.378 55.915 56.287 0.009 0.000 0.989 362 K CB 0.806 33.319 32.500 0.022 0.000 0.935 362 K HN 0.441 nan 8.250 nan 0.000 0.475 363 K N 2.323 122.689 120.400 -0.056 0.000 2.447 363 K HA 0.040 4.360 4.320 -0.001 0.000 0.281 363 K C -0.427 176.194 176.600 0.034 0.000 1.031 363 K CA -0.269 56.009 56.287 -0.015 0.000 1.019 363 K CB 0.524 32.982 32.500 -0.070 0.000 0.918 363 K HN 0.668 nan 8.250 nan 0.000 0.476 364 A N 4.700 127.567 122.820 0.078 0.000 2.511 364 A HA 0.085 4.404 4.320 -0.001 0.000 0.242 364 A C -0.354 177.247 177.584 0.030 0.000 1.069 364 A CA -0.260 51.814 52.037 0.061 0.000 0.763 364 A CB 0.126 19.167 19.000 0.070 0.000 1.001 364 A HN 0.798 nan 8.150 nan 0.000 0.498 365 K N 0.000 120.413 120.400 0.022 0.000 2.780 365 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 365 K CA 0.000 56.294 56.287 0.011 0.000 0.838 365 K CB 0.000 32.508 32.500 0.013 0.000 1.064 365 K HN 0.000 nan 8.250 nan 0.000 0.543