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 1txk_1_A DATA FIRST_RESID 23 DATA SEQUENCE FSIDDVAKQA QSLAGKGYET PKSNLPSXXX XXKYADYQQI QFNHDKAYWN DATA SEQUENCE NLKTPFKLEF YHQGXYFDTP VKINEVTATA VKRIKYSPDY FTFGDVQHDK DATA SEQUENCE DTVKDLGFAG FKVLYPINSK DKNDEIVSXL GASYFRVIGA GQVYGLSARG DATA SEQUENCE LAIDTALPSG EEFPRFKEFW IERPKPTDKR LTIYALLDSP RATGAYKFVV DATA SEQUENCE XPGRDTVVDV QSKIYLRDKV GKLGVAPLTS XFLFGPNQPS PANNYRPELH DATA SEQUENCE DSNGLSIHAG NGEWIWRPLN NPKHLAVSSF SXENPQGFGL LQRGRDFSRF DATA SEQUENCE EDLDDRYDLR PSAWVTPKGE WGKGSVELVE IPTNDETNDN IVAYWTPDQL DATA SEQUENCE PEPGKEXNFK YTITFSRDED KLHAPDNAWV QQTRRSTGDV KQSNLIRQPD DATA SEQUENCE GTIAFVVDFT GAEXKKLPED TPVTAQTSIG DNGEIVESTV RYNPVTKGWR DATA SEQUENCE LVXRVKVKDA KKTTEXRAAL VNADQTLSET WSYQLPANEV EHHH 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 23 F HA 0.000 nan 4.527 nan 0.000 0.279 23 F C 0.000 175.620 175.800 -0.300 0.000 0.967 23 F CA 0.000 57.862 58.000 -0.231 0.000 1.383 23 F CB 0.000 38.856 39.000 -0.240 0.000 1.145 24 S N 5.070 120.246 115.700 -0.873 0.000 2.752 24 S HA 0.479 4.949 4.470 -0.000 0.000 0.284 24 S C 0.388 174.489 174.600 -0.831 0.000 1.189 24 S CA -0.482 57.362 58.200 -0.593 0.000 0.835 24 S CB 1.176 64.223 63.200 -0.255 0.000 1.192 24 S HN 0.947 nan 8.310 nan 0.000 0.506 25 I N 1.150 121.528 120.570 -0.319 0.000 2.454 25 I HA -0.158 4.012 4.170 -0.000 0.000 0.254 25 I C 1.215 177.155 176.117 -0.296 0.000 1.156 25 I CA 1.656 62.837 61.300 -0.198 0.000 1.433 25 I CB -0.316 37.694 38.000 0.016 0.000 1.082 25 I HN 0.622 nan 8.210 nan 0.000 0.432 26 D N 0.906 121.124 120.400 -0.304 0.000 2.144 26 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 26 D C 1.647 177.732 176.300 -0.358 0.000 0.984 26 D CA 1.292 55.138 54.000 -0.258 0.000 0.834 26 D CB -0.360 40.317 40.800 -0.206 0.000 0.955 26 D HN 0.482 nan 8.370 nan 0.000 0.465 27 D N 0.459 120.491 120.400 -0.613 0.000 2.144 27 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 27 D C 2.260 178.214 176.300 -0.576 0.000 0.984 27 D CA 0.637 54.224 54.000 -0.689 0.000 0.834 27 D CB 0.290 40.342 40.800 -1.247 0.000 0.955 27 D HN 0.121 nan 8.370 nan 0.000 0.465 28 V N 1.603 121.145 119.914 -0.621 0.000 2.407 28 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 28 V C 2.620 178.642 176.094 -0.120 0.000 1.041 28 V CA 1.436 63.517 62.300 -0.365 0.000 1.040 28 V CB -0.679 30.999 31.823 -0.241 0.000 0.671 28 V HN 0.123 nan 8.190 nan 0.000 0.455 29 A N 0.207 122.968 122.820 -0.099 0.000 1.908 29 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 29 A C 2.322 179.862 177.584 -0.073 0.000 1.181 29 A CA 2.411 54.465 52.037 0.028 0.000 0.627 29 A CB -0.548 18.487 19.000 0.058 0.000 0.818 29 A HN 0.524 nan 8.150 nan 0.000 0.445 30 K N -0.768 119.554 120.400 -0.130 0.000 2.063 30 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 30 K C 2.309 178.838 176.600 -0.118 0.000 1.048 30 K CA 1.908 58.111 56.287 -0.140 0.000 0.928 30 K CB -0.189 32.225 32.500 -0.142 0.000 0.713 30 K HN 0.634 nan 8.250 nan 0.000 0.442 31 Q N -0.685 119.067 119.800 -0.079 0.000 2.167 31 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 31 Q C 1.868 177.870 176.000 0.005 0.000 0.970 31 Q CA 1.205 57.002 55.803 -0.010 0.000 0.855 31 Q CB -0.031 28.742 28.738 0.057 0.000 0.911 31 Q HN 0.449 nan 8.270 nan 0.000 0.438 32 A N 0.494 123.317 122.820 0.005 0.000 1.873 32 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 32 A C 1.898 179.376 177.584 -0.177 0.000 1.186 32 A CA 1.422 53.483 52.037 0.039 0.000 0.616 32 A CB -0.493 18.636 19.000 0.215 0.000 0.823 32 A HN 0.428 nan 8.150 nan 0.000 0.442 33 Q N -0.655 118.865 119.800 -0.468 0.000 2.096 33 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 33 Q C 2.445 178.287 176.000 -0.263 0.000 0.982 33 Q CA 1.670 57.098 55.803 -0.625 0.000 0.850 33 Q CB -0.288 28.100 28.738 -0.583 0.000 0.901 33 Q HN 0.658 nan 8.270 nan 0.000 0.422 34 S N 0.553 116.158 115.700 -0.159 0.000 2.356 34 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 34 S C 1.909 176.487 174.600 -0.035 0.000 1.032 34 S CA 0.893 59.046 58.200 -0.078 0.000 1.005 34 S CB -0.197 62.975 63.200 -0.046 0.000 0.867 34 S HN 0.301 nan 8.310 nan 0.000 0.449 35 L N 1.068 122.288 121.223 -0.006 0.000 2.083 35 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 35 L C 2.855 179.756 176.870 0.052 0.000 1.083 35 L CA 1.206 56.072 54.840 0.044 0.000 0.752 35 L CB -0.662 41.452 42.059 0.091 0.000 0.899 35 L HN 0.423 nan 8.230 nan 0.000 0.433 36 A N 0.002 122.835 122.820 0.022 0.000 2.067 36 A HA -0.053 4.267 4.320 -0.000 0.000 0.219 36 A C 2.082 179.680 177.584 0.023 0.000 1.158 36 A CA 1.417 53.479 52.037 0.041 0.000 0.661 36 A CB -0.741 18.280 19.000 0.034 0.000 0.801 36 A HN 0.447 nan 8.150 nan 0.000 0.452 37 G N -0.767 108.030 108.800 -0.005 0.000 3.284 37 G HA2 0.347 4.307 3.960 -0.000 0.000 0.236 37 G HA3 0.347 4.307 3.960 -0.000 0.000 0.236 37 G C 0.373 175.280 174.900 0.011 0.000 1.158 37 G CA -0.218 44.880 45.100 -0.003 0.000 0.774 37 G HN 0.475 nan 8.290 nan 0.000 0.545 38 K N -0.653 119.764 120.400 0.029 0.000 2.480 38 K HA 0.538 4.858 4.320 -0.000 0.000 0.258 38 K C 0.053 176.689 176.600 0.059 0.000 0.990 38 K CA -1.030 55.277 56.287 0.033 0.000 0.857 38 K CB 1.829 34.344 32.500 0.025 0.000 1.384 38 K HN 0.024 nan 8.250 nan 0.000 0.446 39 G N 0.568 109.400 108.800 0.053 0.000 2.432 39 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.239 39 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.239 39 G C -0.783 174.185 174.900 0.113 0.000 1.291 39 G CA 0.174 45.322 45.100 0.079 0.000 0.863 39 G HN 0.514 nan 8.290 nan 0.000 0.560 40 Y N 0.993 121.306 120.300 0.022 0.000 2.511 40 Y HA 0.191 4.741 4.550 -0.000 0.000 0.332 40 Y C 0.662 176.578 175.900 0.027 0.000 1.177 40 Y CA 0.017 58.134 58.100 0.029 0.000 1.422 40 Y CB 0.616 39.094 38.460 0.030 0.000 1.271 40 Y HN 0.525 nan 8.280 nan 0.000 0.550 41 E N 4.621 124.451 120.200 -0.617 0.000 2.055 41 E HA 0.153 4.503 4.350 -0.000 0.000 0.274 41 E C -0.549 175.539 176.600 -0.854 0.000 0.949 41 E CA -0.514 55.576 56.400 -0.517 0.000 0.775 41 E CB 0.642 30.179 29.700 -0.271 0.000 1.097 41 E HN 0.637 nan 8.360 nan 0.000 0.404 42 T N 5.704 119.928 114.554 -0.550 0.000 2.867 42 T HA 0.069 4.419 4.350 -0.000 0.000 0.297 42 T C -1.738 172.859 174.700 -0.172 0.000 0.989 42 T CA -0.938 60.993 62.100 -0.282 0.000 1.159 42 T CB 0.051 68.918 68.868 -0.002 0.000 0.928 42 T HN 0.327 nan 8.240 nan 0.000 0.538 43 P HA 0.189 nan 4.420 nan 0.000 0.271 43 P C -0.755 176.539 177.300 -0.011 0.000 1.218 43 P CA -0.548 62.530 63.100 -0.037 0.000 0.780 43 P CB 0.621 32.336 31.700 0.024 0.000 0.901 44 K N 0.720 121.111 120.400 -0.015 0.000 2.323 44 K HA 0.311 4.631 4.320 -0.000 0.000 0.259 44 K C -0.227 176.370 176.600 -0.004 0.000 0.947 44 K CA -0.761 55.521 56.287 -0.008 0.000 0.819 44 K CB 1.334 33.825 32.500 -0.016 0.000 1.109 44 K HN 0.326 nan 8.250 nan 0.000 0.429 45 S N 2.215 117.916 115.700 0.001 0.000 2.558 45 S HA -0.045 4.425 4.470 -0.000 0.000 0.291 45 S C 0.685 175.279 174.600 -0.010 0.000 1.306 45 S CA 0.026 58.225 58.200 -0.001 0.000 1.056 45 S CB -0.094 63.106 63.200 -0.000 0.000 0.836 45 S HN 0.807 nan 8.310 nan 0.000 0.504 46 N N 4.386 123.075 118.700 -0.018 0.000 2.197 46 N HA 0.109 4.849 4.740 -0.000 0.000 0.228 46 N C -0.593 174.901 175.510 -0.028 0.000 1.212 46 N CA -0.226 52.807 53.050 -0.027 0.000 0.883 46 N CB -0.174 38.287 38.487 -0.043 0.000 1.107 46 N HN 0.475 nan 8.380 nan 0.000 0.519 47 L N 1.639 122.851 121.223 -0.019 0.000 2.290 47 L HA 0.394 4.733 4.340 -0.000 0.000 0.284 47 L C -1.414 175.454 176.870 -0.003 0.000 1.078 47 L CA -1.305 53.528 54.840 -0.011 0.000 0.815 47 L CB 0.622 42.676 42.059 -0.008 0.000 1.162 47 L HN -0.110 nan 8.230 nan 0.000 0.435 48 P HA 0.101 nan 4.420 nan 0.000 0.330 48 P C 0.150 177.456 177.300 0.009 0.000 1.434 48 P CA -0.431 62.673 63.100 0.006 0.000 0.873 48 P CB 0.070 31.776 31.700 0.010 0.000 2.146 56 Y N 2.130 122.466 120.300 0.061 0.000 2.151 56 Y HA -0.318 4.231 4.550 -0.000 0.000 0.284 56 Y C 1.989 177.971 175.900 0.136 0.000 1.166 56 Y CA 2.664 60.825 58.100 0.103 0.000 1.163 56 Y CB -0.215 38.297 38.460 0.087 0.000 0.974 56 Y HN 0.836 nan 8.280 nan 0.000 0.511 57 A N 0.377 123.420 122.820 0.371 0.000 1.884 57 A HA -0.283 4.037 4.320 -0.000 0.000 0.219 57 A C 2.100 179.758 177.584 0.123 0.000 1.197 57 A CA 2.278 54.469 52.037 0.256 0.000 0.637 57 A CB -1.089 18.015 19.000 0.174 0.000 0.827 57 A HN 0.619 nan 8.150 nan 0.000 0.450 58 D N -1.781 118.680 120.400 0.102 0.000 2.104 58 D HA -0.195 4.445 4.640 -0.000 0.000 0.194 58 D C 1.752 178.071 176.300 0.033 0.000 0.994 58 D CA 1.856 55.896 54.000 0.067 0.000 0.830 58 D CB -0.460 40.388 40.800 0.079 0.000 0.959 58 D HN 0.596 nan 8.370 nan 0.000 0.452 59 Y N 1.854 122.082 120.300 -0.120 0.000 2.114 59 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 59 Y C 2.308 178.079 175.900 -0.214 0.000 1.165 59 Y CA 1.582 59.563 58.100 -0.199 0.000 1.148 59 Y CB -0.399 37.871 38.460 -0.316 0.000 0.972 59 Y HN -0.107 nan 8.280 nan 0.000 0.504 60 Q N -0.032 119.588 119.800 -0.301 0.000 2.443 60 Q HA -0.200 4.140 4.340 -0.000 0.000 0.213 60 Q C 1.561 177.444 176.000 -0.194 0.000 0.982 60 Q CA 1.240 56.885 55.803 -0.264 0.000 0.894 60 Q CB 0.001 28.720 28.738 -0.031 0.000 0.947 60 Q HN 0.621 nan 8.270 nan 0.000 0.480 61 Q N -0.333 119.368 119.800 -0.166 0.000 2.331 61 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 61 Q C 0.513 176.387 176.000 -0.210 0.000 0.944 61 Q CA 0.263 55.992 55.803 -0.123 0.000 0.892 61 Q CB 0.280 28.990 28.738 -0.047 0.000 0.983 61 Q HN 0.399 nan 8.270 nan 0.000 0.482 62 I N 2.459 122.821 120.570 -0.347 0.000 2.406 62 I HA 0.014 4.184 4.170 -0.000 0.000 0.293 62 I C 0.006 175.904 176.117 -0.365 0.000 1.101 62 I CA 0.237 61.234 61.300 -0.506 0.000 1.334 62 I CB 0.204 37.798 38.000 -0.676 0.000 1.421 62 I HN -0.088 nan 8.210 nan 0.000 0.513 63 Q N 4.867 124.518 119.800 -0.249 0.000 2.377 63 Q HA 0.424 4.764 4.340 -0.000 0.000 0.271 63 Q C -0.872 175.134 176.000 0.010 0.000 1.077 63 Q CA -0.902 54.849 55.803 -0.086 0.000 0.820 63 Q CB 3.019 31.695 28.738 -0.102 0.000 1.347 63 Q HN 0.483 nan 8.270 nan 0.000 0.444 64 F N 2.636 122.512 119.950 -0.123 0.000 2.504 64 F HA 0.075 4.602 4.527 -0.000 0.000 0.369 64 F C 0.481 176.009 175.800 -0.453 0.000 1.082 64 F CA -0.215 57.587 58.000 -0.330 0.000 1.216 64 F CB 0.522 39.261 39.000 -0.434 0.000 1.108 64 F HN 0.458 nan 8.300 nan 0.000 0.554 65 N N 5.591 123.769 118.700 -0.871 0.000 2.400 65 N HA -0.068 4.672 4.740 -0.000 0.000 0.267 65 N C 1.210 176.435 175.510 -0.474 0.000 1.208 65 N CA 0.233 52.946 53.050 -0.563 0.000 0.951 65 N CB -0.033 38.177 38.487 -0.461 0.000 1.227 65 N HN 0.670 nan 8.380 nan 0.000 0.488 66 H N 1.917 120.962 119.070 -0.042 0.000 2.492 66 H HA -0.131 4.425 4.556 -0.000 0.000 0.296 66 H C 0.325 175.671 175.328 0.029 0.000 1.095 66 H CA 1.070 57.165 56.048 0.079 0.000 1.281 66 H CB 0.403 30.193 29.762 0.046 0.000 1.374 66 H HN 0.651 nan 8.280 nan 0.000 0.545 67 D N 0.617 121.042 120.400 0.041 0.000 2.348 67 D HA -0.061 4.579 4.640 -0.000 0.000 0.216 67 D C 1.301 177.594 176.300 -0.011 0.000 0.970 67 D CA 0.605 54.612 54.000 0.012 0.000 0.889 67 D CB 0.134 40.918 40.800 -0.026 0.000 0.912 67 D HN 0.219 nan 8.370 nan 0.000 0.524 68 K N 0.584 120.942 120.400 -0.069 0.000 2.410 68 K HA 0.252 4.572 4.320 -0.000 0.000 0.200 68 K C -0.004 176.759 176.600 0.273 0.000 1.023 68 K CA -0.215 56.054 56.287 -0.029 0.000 1.149 68 K CB 0.551 32.886 32.500 -0.275 0.000 0.859 68 K HN -0.037 nan 8.250 nan 0.000 0.514 69 A N 0.719 123.729 122.820 0.317 0.000 2.567 69 A HA -0.076 4.244 4.320 -0.000 0.000 0.240 69 A C -0.554 177.148 177.584 0.197 0.000 1.053 69 A CA 0.058 52.268 52.037 0.289 0.000 0.755 69 A CB -0.323 18.774 19.000 0.163 0.000 0.978 69 A HN 0.359 nan 8.150 nan 0.000 0.507 70 Y N 2.775 123.039 120.300 -0.060 0.000 2.544 70 Y HA 0.200 4.750 4.550 -0.000 0.000 0.330 70 Y C 0.175 176.009 175.900 -0.109 0.000 1.136 70 Y CA 0.734 58.734 58.100 -0.167 0.000 1.417 70 Y CB 0.141 38.312 38.460 -0.482 0.000 1.229 70 Y HN 0.739 nan 8.280 nan 0.000 0.532 71 W N 1.989 123.184 121.300 -0.174 0.000 2.025 71 W HA -0.322 4.338 4.660 -0.000 0.000 0.270 71 W C 1.048 177.547 176.519 -0.033 0.000 1.076 71 W CA 0.591 57.884 57.345 -0.087 0.000 0.477 71 W CB -1.986 27.502 29.460 0.046 0.000 2.104 71 W HN 0.688 nan 8.180 nan 0.000 1.210 72 N N 1.084 119.876 118.700 0.153 0.000 2.443 72 N HA -0.184 4.556 4.740 -0.000 0.000 0.184 72 N C 1.355 176.905 175.510 0.066 0.000 1.037 72 N CA 1.531 54.642 53.050 0.100 0.000 0.896 72 N CB -0.099 38.433 38.487 0.075 0.000 0.959 72 N HN 0.443 nan 8.380 nan 0.000 0.442 73 N N -0.303 118.433 118.700 0.059 0.000 2.299 73 N HA 0.057 4.797 4.740 -0.000 0.000 0.187 73 N C 0.057 175.587 175.510 0.032 0.000 1.099 73 N CA 0.076 53.145 53.050 0.031 0.000 0.867 73 N CB 0.199 38.693 38.487 0.011 0.000 0.974 73 N HN 0.070 nan 8.380 nan 0.000 0.477 74 L N 0.060 121.319 121.223 0.060 0.000 2.375 74 L HA 0.357 4.697 4.340 -0.000 0.000 0.268 74 L C 0.159 177.026 176.870 -0.006 0.000 1.058 74 L CA -1.122 53.726 54.840 0.014 0.000 0.803 74 L CB 1.214 43.255 42.059 -0.029 0.000 1.212 74 L HN -0.073 nan 8.230 nan 0.000 0.451 75 K N 1.683 122.063 120.400 -0.034 0.000 2.183 75 K HA 0.287 4.607 4.320 -0.000 0.000 0.272 75 K C -0.837 175.732 176.600 -0.051 0.000 1.113 75 K CA 0.177 56.443 56.287 -0.035 0.000 0.949 75 K CB 0.129 32.609 32.500 -0.033 0.000 1.365 75 K HN 0.527 nan 8.250 nan 0.000 0.420 76 T N 3.826 118.358 114.554 -0.038 0.000 3.225 76 T HA 0.260 4.610 4.350 -0.000 0.000 0.356 76 T C -2.407 172.285 174.700 -0.013 0.000 1.460 76 T CA -1.185 60.902 62.100 -0.022 0.000 1.126 76 T CB 1.029 69.855 68.868 -0.071 0.000 1.321 76 T HN 0.280 nan 8.240 nan 0.000 0.478 77 P HA 0.082 nan 4.420 nan 0.000 0.223 77 P C 0.403 177.559 177.300 -0.240 0.000 1.151 77 P CA 0.472 63.384 63.100 -0.314 0.000 0.787 77 P CB -0.036 31.292 31.700 -0.620 0.000 0.788 78 F N 0.604 120.633 119.950 0.133 0.000 2.399 78 F HA 0.369 4.896 4.527 -0.000 0.000 0.342 78 F C 1.184 177.189 175.800 0.341 0.000 1.106 78 F CA 0.039 58.208 58.000 0.282 0.000 1.196 78 F CB 0.518 39.709 39.000 0.318 0.000 1.163 78 F HN -0.332 nan 8.300 nan 0.000 0.547 79 K N 2.296 122.978 120.400 0.471 0.000 2.482 79 K HA 0.718 5.038 4.320 -0.000 0.000 0.257 79 K C -1.424 175.229 176.600 0.088 0.000 0.969 79 K CA -0.615 55.862 56.287 0.316 0.000 0.842 79 K CB 1.991 34.575 32.500 0.140 0.000 1.359 79 K HN 0.463 nan 8.250 nan 0.000 0.441 80 L N 1.209 122.315 121.223 -0.194 0.000 2.362 80 L HA 0.599 4.939 4.340 -0.000 0.000 0.271 80 L C -0.349 175.945 176.870 -0.961 0.000 1.002 80 L CA -0.756 53.734 54.840 -0.583 0.000 0.818 80 L CB 2.125 43.665 42.059 -0.865 0.000 1.298 80 L HN 0.510 nan 8.230 nan 0.000 0.420 81 E N 1.422 120.820 120.200 -1.337 0.000 2.392 81 E HA 0.636 4.986 4.350 -0.000 0.000 0.269 81 E C -1.682 173.605 176.600 -2.187 0.000 0.924 81 E CA -0.702 54.458 56.400 -2.067 0.000 0.784 81 E CB 2.994 31.762 29.700 -1.554 0.000 1.292 81 E HN 0.233 nan 8.360 nan 0.000 0.447 82 F N 0.097 119.075 119.950 -1.622 0.000 2.593 82 F HA 0.452 4.979 4.527 -0.000 0.000 0.320 82 F C -0.531 175.068 175.800 -0.335 0.000 1.060 82 F CA -0.942 56.525 58.000 -0.887 0.000 0.940 82 F CB 1.197 39.504 39.000 -1.155 0.000 1.268 82 F HN 0.355 nan 8.300 nan 0.000 0.475 83 Y N 0.399 120.841 120.300 0.237 0.000 2.361 83 Y HA 0.299 4.849 4.550 -0.000 0.000 0.332 83 Y C 0.163 176.296 175.900 0.388 0.000 1.101 83 Y CA -0.615 57.639 58.100 0.256 0.000 1.137 83 Y CB 0.970 39.408 38.460 -0.036 0.000 1.207 83 Y HN 0.465 nan 8.280 nan 0.000 0.463 84 H N 3.290 122.544 119.070 0.307 0.000 2.472 84 H HA 0.256 4.812 4.556 -0.000 0.000 0.335 84 H C -0.636 174.759 175.328 0.113 0.000 1.136 84 H CA -0.545 55.492 56.048 -0.019 0.000 1.264 84 H CB 1.193 30.614 29.762 -0.569 0.000 1.486 84 H HN 0.790 nan 8.280 nan 0.000 0.517 85 Q N 1.079 120.842 119.800 -0.062 0.000 2.492 85 Q HA 0.417 4.757 4.340 -0.000 0.000 0.238 85 Q C 0.021 176.207 176.000 0.308 0.000 1.045 85 Q CA 0.467 56.322 55.803 0.087 0.000 0.934 85 Q CB 1.076 29.751 28.738 -0.105 0.000 1.276 85 Q HN 0.943 nan 8.270 nan 0.000 0.521 89 F N 4.249 124.077 119.950 -0.204 0.000 2.560 89 F HA 0.300 4.827 4.527 -0.000 0.000 0.338 89 F C 0.638 176.387 175.800 -0.085 0.000 1.201 89 F CA -0.736 57.199 58.000 -0.109 0.000 1.291 89 F CB 0.353 39.255 39.000 -0.164 0.000 1.627 89 F HN 0.167 nan 8.300 nan 0.000 0.588 90 D N -1.192 119.248 120.400 0.066 0.000 2.340 90 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 90 D C 0.553 176.873 176.300 0.033 0.000 1.039 90 D CA 0.271 54.288 54.000 0.029 0.000 0.866 90 D CB -0.309 40.494 40.800 0.005 0.000 0.913 90 D HN 0.295 nan 8.370 nan 0.000 0.523 91 T N -2.535 112.059 114.554 0.066 0.000 2.893 91 T HA 0.597 4.947 4.350 -0.000 0.000 0.293 91 T C -3.101 171.634 174.700 0.059 0.000 1.027 91 T CA -1.696 60.433 62.100 0.048 0.000 0.988 91 T CB 3.195 72.100 68.868 0.062 0.000 1.043 91 T HN -0.195 nan 8.240 nan 0.000 0.461 92 P HA 0.573 nan 4.420 nan 0.000 0.283 92 P C -0.726 176.619 177.300 0.074 0.000 1.278 92 P CA -0.698 62.415 63.100 0.021 0.000 0.834 92 P CB 1.491 33.150 31.700 -0.068 0.000 1.150 93 V N -2.496 117.493 119.914 0.126 0.000 2.628 93 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 93 V C -0.249 175.918 176.094 0.120 0.000 1.045 93 V CA -1.054 61.344 62.300 0.165 0.000 0.905 93 V CB 1.601 33.634 31.823 0.350 0.000 0.997 93 V HN 0.324 nan 8.190 nan 0.000 0.436 94 K N 4.133 124.549 120.400 0.028 0.000 2.201 94 K HA 0.697 5.017 4.320 -0.000 0.000 0.278 94 K C -0.982 175.569 176.600 -0.081 0.000 1.027 94 K CA -0.318 55.940 56.287 -0.047 0.000 0.909 94 K CB 1.662 34.092 32.500 -0.117 0.000 1.062 94 K HN 0.688 nan 8.250 nan 0.000 0.465 95 I N 2.803 123.323 120.570 -0.082 0.000 2.418 95 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 95 I C -0.720 175.233 176.117 -0.274 0.000 1.008 95 I CA -0.837 60.355 61.300 -0.180 0.000 1.104 95 I CB 1.828 39.711 38.000 -0.195 0.000 1.264 95 I HN 0.618 nan 8.210 nan 0.000 0.438 96 N N 4.451 122.933 118.700 -0.364 0.000 2.335 96 N HA 0.403 5.142 4.740 -0.000 0.000 0.304 96 N C -1.149 174.258 175.510 -0.171 0.000 1.135 96 N CA -0.945 51.948 53.050 -0.262 0.000 0.817 96 N CB 2.124 40.431 38.487 -0.301 0.000 1.294 96 N HN 0.586 nan 8.380 nan 0.000 0.497 97 E N 1.161 121.327 120.200 -0.057 0.000 2.191 97 E HA 0.402 4.752 4.350 -0.000 0.000 0.274 97 E C -1.420 175.250 176.600 0.117 0.000 0.948 97 E CA -0.725 55.718 56.400 0.071 0.000 0.802 97 E CB 1.156 30.980 29.700 0.207 0.000 1.137 97 E HN 0.220 nan 8.360 nan 0.000 0.397 98 V N 5.082 125.084 119.914 0.145 0.000 2.304 98 V HA 0.181 4.301 4.120 -0.000 0.000 0.278 98 V C 0.550 176.719 176.094 0.126 0.000 1.018 98 V CA -0.441 61.907 62.300 0.080 0.000 0.814 98 V CB 0.650 32.475 31.823 0.004 0.000 1.021 98 V HN 0.883 nan 8.190 nan 0.000 0.440 99 T N 2.156 116.781 114.554 0.119 0.000 2.833 99 T HA 0.549 4.899 4.350 -0.000 0.000 0.292 99 T C 1.502 176.248 174.700 0.078 0.000 1.031 99 T CA 0.180 62.343 62.100 0.105 0.000 0.937 99 T CB 1.428 70.362 68.868 0.110 0.000 1.256 99 T HN 0.542 nan 8.240 nan 0.000 0.551 100 A N 0.139 122.995 122.820 0.060 0.000 2.014 100 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 100 A C 2.307 179.924 177.584 0.055 0.000 1.163 100 A CA 1.743 53.812 52.037 0.053 0.000 0.652 100 A CB -1.254 17.768 19.000 0.037 0.000 0.808 100 A HN 1.055 nan 8.150 nan 0.000 0.449 101 T N -5.345 109.243 114.554 0.057 0.000 2.959 101 T HA 0.654 5.004 4.350 -0.000 0.000 0.254 101 T C 0.417 175.154 174.700 0.060 0.000 1.003 101 T CA 0.667 62.799 62.100 0.054 0.000 0.950 101 T CB 0.221 69.117 68.868 0.047 0.000 1.090 101 T HN 0.883 nan 8.240 nan 0.000 0.503 102 A N 0.441 123.302 122.820 0.068 0.000 2.583 102 A HA 0.766 5.086 4.320 -0.000 0.000 0.289 102 A C -1.587 176.038 177.584 0.069 0.000 1.151 102 A CA -0.744 51.335 52.037 0.070 0.000 0.695 102 A CB 1.626 20.669 19.000 0.072 0.000 1.290 102 A HN 0.274 nan 8.150 nan 0.000 0.419 103 V N 1.866 121.821 119.914 0.068 0.000 2.325 103 V HA 0.333 4.453 4.120 -0.000 0.000 0.280 103 V C -0.405 175.738 176.094 0.082 0.000 1.016 103 V CA -0.437 61.899 62.300 0.060 0.000 0.818 103 V CB 0.823 32.684 31.823 0.063 0.000 1.019 103 V HN 0.743 nan 8.190 nan 0.000 0.434 104 K N 3.281 123.731 120.400 0.084 0.000 2.185 104 K HA 0.581 4.901 4.320 -0.000 0.000 0.269 104 K C -0.141 176.487 176.600 0.046 0.000 0.987 104 K CA -1.003 55.334 56.287 0.083 0.000 0.865 104 K CB 1.996 34.568 32.500 0.120 0.000 1.090 104 K HN 0.429 nan 8.250 nan 0.000 0.450 105 R N 3.628 124.147 120.500 0.031 0.000 2.296 105 R HA 0.122 4.462 4.340 -0.000 0.000 0.323 105 R C -0.463 175.830 176.300 -0.013 0.000 1.067 105 R CA 0.020 56.111 56.100 -0.015 0.000 0.946 105 R CB -0.124 30.174 30.300 -0.003 0.000 0.991 105 R HN 0.578 nan 8.270 nan 0.000 0.448 106 I N 5.596 126.119 120.570 -0.079 0.000 2.372 106 I HA 0.047 4.217 4.170 -0.000 0.000 0.298 106 I C 0.836 176.949 176.117 -0.007 0.000 1.137 106 I CA -0.112 61.141 61.300 -0.078 0.000 1.314 106 I CB 0.211 38.000 38.000 -0.353 0.000 1.444 106 I HN 0.530 nan 8.210 nan 0.000 0.541 107 K N 6.604 127.027 120.400 0.039 0.000 2.382 107 K HA 0.002 4.322 4.320 -0.000 0.000 0.275 107 K C -0.512 176.034 176.600 -0.090 0.000 1.009 107 K CA -0.274 56.006 56.287 -0.012 0.000 0.970 107 K CB 0.652 33.166 32.500 0.024 0.000 0.934 107 K HN 0.399 nan 8.250 nan 0.000 0.479 108 Y N 2.294 122.320 120.300 -0.457 0.000 2.346 108 Y HA 0.241 4.791 4.550 -0.000 0.000 0.330 108 Y C -0.585 175.243 175.900 -0.120 0.000 1.178 108 Y CA 0.259 57.899 58.100 -0.766 0.000 1.331 108 Y CB 1.129 39.062 38.460 -0.878 0.000 1.253 108 Y HN 0.523 nan 8.280 nan 0.000 0.529 109 S N 6.891 122.029 115.700 -0.938 0.000 2.566 109 S HA 0.372 4.842 4.470 -0.000 0.000 0.273 109 S C -2.344 172.036 174.600 -0.367 0.000 1.157 109 S CA -1.348 56.489 58.200 -0.606 0.000 0.938 109 S CB 1.745 64.835 63.200 -0.184 0.000 1.087 109 S HN 0.587 nan 8.310 nan 0.000 0.474 110 P HA -0.009 nan 4.420 nan 0.000 0.228 110 P C 0.359 177.973 177.300 0.522 0.000 1.151 110 P CA 0.815 64.200 63.100 0.475 0.000 0.770 110 P CB 0.050 31.938 31.700 0.314 0.000 0.786 111 D N -1.039 119.462 120.400 0.168 0.000 2.350 111 D HA -0.118 4.522 4.640 -0.000 0.000 0.216 111 D C 1.686 177.929 176.300 -0.095 0.000 0.968 111 D CA 0.835 54.850 54.000 0.026 0.000 0.894 111 D CB -0.666 40.056 40.800 -0.130 0.000 0.909 111 D HN 0.330 nan 8.370 nan 0.000 0.520 112 Y N -0.715 119.548 120.300 -0.062 0.000 2.457 112 Y HA -0.023 4.527 4.550 -0.000 0.000 0.292 112 Y C 0.574 175.926 175.900 -0.913 0.000 1.125 112 Y CA 0.281 58.053 58.100 -0.546 0.000 1.254 112 Y CB 0.140 38.283 38.460 -0.529 0.000 1.012 112 Y HN -0.172 nan 8.280 nan 0.000 0.555 113 F N -2.069 117.837 119.950 -0.074 0.000 2.613 113 F HA 0.495 5.022 4.527 -0.000 0.000 0.342 113 F C 0.271 175.846 175.800 -0.375 0.000 1.066 113 F CA -1.629 56.173 58.000 -0.331 0.000 1.002 113 F CB 0.842 39.533 39.000 -0.515 0.000 1.319 113 F HN -0.545 nan 8.300 nan 0.000 0.495 114 T N -0.124 114.260 114.554 -0.283 0.000 2.829 114 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 114 T C -0.379 174.052 174.700 -0.447 0.000 0.999 114 T CA -0.200 61.781 62.100 -0.199 0.000 0.983 114 T CB 0.435 69.229 68.868 -0.124 0.000 0.968 114 T HN 0.409 nan 8.240 nan 0.000 0.446 115 F N 2.407 122.193 119.950 -0.273 0.000 2.740 115 F HA 0.397 4.924 4.527 -0.000 0.000 0.304 115 F C 2.116 177.836 175.800 -0.134 0.000 1.098 115 F CA 0.140 57.975 58.000 -0.275 0.000 1.258 115 F CB -0.457 38.244 39.000 -0.498 0.000 1.061 115 F HN 0.883 nan 8.300 nan 0.000 0.598 116 G N 1.970 110.829 108.800 0.099 0.000 2.793 116 G HA2 -0.489 3.471 3.960 -0.000 0.000 0.334 116 G HA3 -0.489 3.471 3.960 -0.000 0.000 0.334 116 G C 1.020 175.994 174.900 0.125 0.000 1.186 116 G CA 1.162 46.315 45.100 0.088 0.000 0.960 116 G HN 0.363 nan 8.290 nan 0.000 0.562 117 D N 1.467 121.926 120.400 0.098 0.000 2.317 117 D HA 0.126 4.766 4.640 -0.000 0.000 0.211 117 D C 1.648 178.018 176.300 0.117 0.000 0.966 117 D CA 1.243 55.300 54.000 0.094 0.000 0.876 117 D CB -0.929 39.911 40.800 0.066 0.000 0.927 117 D HN 1.285 nan 8.370 nan 0.000 0.519 118 V N -2.318 117.695 119.914 0.165 0.000 2.743 118 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 118 V C 1.339 177.567 176.094 0.223 0.000 1.057 118 V CA -0.920 61.484 62.300 0.173 0.000 1.006 118 V CB 1.734 33.666 31.823 0.182 0.000 1.024 118 V HN -0.199 nan 8.190 nan 0.000 0.473 119 Q N 2.713 122.570 119.800 0.095 0.000 1.867 119 Q HA -0.265 4.074 4.340 -0.000 0.000 0.243 119 Q C 1.416 177.280 176.000 -0.227 0.000 1.036 119 Q CA 2.734 58.517 55.803 -0.035 0.000 0.889 119 Q CB -0.800 27.915 28.738 -0.039 0.000 0.983 119 Q HN 1.411 nan 8.270 nan 0.000 0.418 120 H N -0.274 118.625 119.070 -0.286 0.000 2.770 120 H HA -0.139 4.417 4.556 -0.000 0.000 0.309 120 H C -1.619 173.513 175.328 -0.326 0.000 1.206 120 H CA 0.725 56.464 56.048 -0.516 0.000 1.147 120 H CB -2.627 26.168 29.762 -1.611 0.000 1.422 120 H HN 0.274 nan 8.280 nan 0.000 0.420 121 D N 1.426 121.639 120.400 -0.313 0.000 2.372 121 D HA 0.141 4.780 4.640 -0.000 0.000 0.243 121 D C 1.217 177.447 176.300 -0.117 0.000 1.121 121 D CA -0.111 53.743 54.000 -0.244 0.000 0.898 121 D CB 0.781 41.485 40.800 -0.161 0.000 1.202 121 D HN 0.379 nan 8.370 nan 0.000 0.428 122 K N 1.046 121.392 120.400 -0.089 0.000 2.585 122 K HA -0.100 4.220 4.320 -0.000 0.000 0.194 122 K C 0.452 177.044 176.600 -0.012 0.000 1.037 122 K CA 0.825 57.095 56.287 -0.030 0.000 0.964 122 K CB 0.007 32.489 32.500 -0.030 0.000 0.787 122 K HN 0.522 nan 8.250 nan 0.000 0.488 123 D N -1.214 119.170 120.400 -0.028 0.000 2.479 123 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 123 D C 1.478 177.772 176.300 -0.010 0.000 1.104 123 D CA 0.600 54.590 54.000 -0.016 0.000 0.849 123 D CB 0.013 40.797 40.800 -0.026 0.000 1.072 123 D HN 0.072 nan 8.370 nan 0.000 0.502 124 T N -0.563 113.980 114.554 -0.019 0.000 3.054 124 T HA 0.060 4.410 4.350 -0.000 0.000 0.259 124 T C 1.651 176.366 174.700 0.025 0.000 1.092 124 T CA 0.729 62.824 62.100 -0.007 0.000 1.121 124 T CB -0.176 68.676 68.868 -0.026 0.000 0.912 124 T HN 0.089 nan 8.240 nan 0.000 0.489 125 V N -0.167 119.780 119.914 0.054 0.000 3.043 125 V HA 0.430 4.549 4.120 -0.000 0.000 0.357 125 V C 1.784 177.951 176.094 0.123 0.000 1.372 125 V CA -0.633 61.739 62.300 0.119 0.000 1.214 125 V CB -0.498 31.481 31.823 0.259 0.000 1.224 125 V HN 0.494 nan 8.190 nan 0.000 0.507 126 K N 0.035 120.471 120.400 0.060 0.000 2.097 126 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 126 K C 0.947 177.565 176.600 0.030 0.000 1.049 126 K CA 1.934 58.251 56.287 0.049 0.000 0.933 126 K CB -0.220 32.293 32.500 0.021 0.000 0.717 126 K HN 0.458 nan 8.250 nan 0.000 0.442 127 D N 0.905 121.302 120.400 -0.005 0.000 2.349 127 D HA 0.141 4.780 4.640 -0.000 0.000 0.214 127 D C 0.442 176.677 176.300 -0.108 0.000 1.063 127 D CA 0.069 54.045 54.000 -0.039 0.000 0.847 127 D CB 0.241 41.020 40.800 -0.035 0.000 0.933 127 D HN 0.180 nan 8.370 nan 0.000 0.513 128 L N 0.538 121.658 121.223 -0.171 0.000 2.436 128 L HA 0.426 4.766 4.340 -0.000 0.000 0.265 128 L C 1.184 177.621 176.870 -0.721 0.000 1.168 128 L CA -0.170 54.399 54.840 -0.452 0.000 0.815 128 L CB 1.081 42.775 42.059 -0.609 0.000 1.109 128 L HN -0.069 nan 8.230 nan 0.000 0.462 129 G N 0.589 108.924 108.800 -0.775 0.000 3.022 129 G HA2 0.556 4.516 3.960 -0.000 0.000 0.284 129 G HA3 0.556 4.516 3.960 -0.000 0.000 0.284 129 G C -1.262 173.254 174.900 -0.641 0.000 1.375 129 G CA -0.733 43.966 45.100 -0.667 0.000 0.902 129 G HN 0.305 nan 8.290 nan 0.000 0.538 130 F N 0.320 120.187 119.950 -0.137 0.000 2.418 130 F HA 0.425 4.952 4.527 -0.000 0.000 0.341 130 F C 1.615 177.412 175.800 -0.005 0.000 1.120 130 F CA -0.147 57.847 58.000 -0.010 0.000 1.232 130 F CB 1.885 40.897 39.000 0.021 0.000 1.175 130 F HN 0.496 nan 8.300 nan 0.000 0.569 131 A N 2.330 125.295 122.820 0.241 0.000 1.975 131 A HA 0.505 4.825 4.320 -0.000 0.000 0.215 131 A C 1.033 178.691 177.584 0.123 0.000 1.170 131 A CA 1.110 53.196 52.037 0.083 0.000 0.656 131 A CB -0.427 18.503 19.000 -0.117 0.000 0.821 131 A HN 0.930 nan 8.150 nan 0.000 0.449 132 G N -2.162 106.799 108.800 0.267 0.000 2.428 132 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 132 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 132 G C -1.042 174.084 174.900 0.378 0.000 1.260 132 G CA -0.094 45.181 45.100 0.291 0.000 0.853 132 G HN 1.010 nan 8.290 nan 0.000 0.480 133 F N -0.817 119.167 119.950 0.056 0.000 2.686 133 F HA 0.886 5.413 4.527 -0.000 0.000 0.311 133 F C -0.848 174.757 175.800 -0.325 0.000 1.128 133 F CA -1.240 56.596 58.000 -0.273 0.000 0.946 133 F CB 1.691 40.487 39.000 -0.340 0.000 1.336 133 F HN 0.766 nan 8.300 nan 0.000 0.457 134 K N 0.939 121.077 120.400 -0.437 0.000 2.444 134 K HA 0.875 5.195 4.320 -0.000 0.000 0.252 134 K C -2.178 174.310 176.600 -0.187 0.000 0.993 134 K CA -1.100 54.973 56.287 -0.357 0.000 0.847 134 K CB 2.566 34.837 32.500 -0.381 0.000 1.340 134 K HN 0.592 nan 8.250 nan 0.000 0.446 135 V N 2.490 122.360 119.914 -0.074 0.000 2.495 135 V HA 0.399 4.518 4.120 -0.000 0.000 0.298 135 V C -0.562 175.574 176.094 0.070 0.000 1.031 135 V CA -0.890 61.437 62.300 0.044 0.000 0.871 135 V CB 1.341 33.250 31.823 0.144 0.000 0.988 135 V HN 0.596 nan 8.190 nan 0.000 0.432 136 L N 4.757 126.041 121.223 0.103 0.000 2.331 136 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 136 L C -1.105 175.880 176.870 0.192 0.000 1.022 136 L CA -0.736 54.159 54.840 0.092 0.000 0.812 136 L CB 1.695 43.763 42.059 0.015 0.000 1.257 136 L HN 0.667 nan 8.230 nan 0.000 0.435 137 Y N 3.027 123.290 120.300 -0.062 0.000 2.558 137 Y HA 0.309 4.859 4.550 -0.000 0.000 0.333 137 Y C -2.435 173.377 175.900 -0.146 0.000 1.125 137 Y CA -1.463 56.537 58.100 -0.166 0.000 1.039 137 Y CB 2.907 41.222 38.460 -0.241 0.000 1.331 137 Y HN 0.304 nan 8.280 nan 0.000 0.456 138 P HA 0.143 nan 4.420 nan 0.000 0.226 138 P C 0.657 177.883 177.300 -0.123 0.000 1.783 138 P CA 0.630 63.546 63.100 -0.305 0.000 0.980 138 P CB -0.147 31.311 31.700 -0.402 0.000 1.967 139 I N 0.683 121.326 120.570 0.122 0.000 2.676 139 I HA -0.132 4.038 4.170 -0.000 0.000 0.259 139 I C 1.293 177.439 176.117 0.048 0.000 1.194 139 I CA 0.978 62.386 61.300 0.179 0.000 1.473 139 I CB 0.226 38.314 38.000 0.147 0.000 1.096 139 I HN 0.017 nan 8.210 nan 0.000 0.443 140 N N 0.215 118.914 118.700 -0.002 0.000 2.499 140 N HA 0.073 4.813 4.740 -0.000 0.000 0.182 140 N C 0.149 175.638 175.510 -0.035 0.000 1.034 140 N CA 0.873 53.909 53.050 -0.022 0.000 0.882 140 N CB 0.478 38.942 38.487 -0.038 0.000 1.125 140 N HN 0.324 nan 8.380 nan 0.000 0.436 141 S N -0.909 114.759 115.700 -0.054 0.000 2.537 141 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 141 S C 0.295 174.841 174.600 -0.090 0.000 1.142 141 S CA -0.838 57.325 58.200 -0.062 0.000 0.870 141 S CB 2.655 65.821 63.200 -0.057 0.000 1.112 141 S HN -0.092 nan 8.310 nan 0.000 0.466 142 K N 0.698 121.044 120.400 -0.090 0.000 2.113 142 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 142 K C -0.002 176.532 176.600 -0.111 0.000 1.047 142 K CA 1.972 58.191 56.287 -0.113 0.000 0.928 142 K CB -0.341 32.105 32.500 -0.091 0.000 0.716 142 K HN 0.633 nan 8.250 nan 0.000 0.446 143 D N 0.331 120.679 120.400 -0.087 0.000 2.370 143 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 143 D C -0.450 175.800 176.300 -0.084 0.000 1.143 143 D CA 0.403 54.356 54.000 -0.079 0.000 0.834 143 D CB 0.320 41.083 40.800 -0.062 0.000 0.944 143 D HN -0.092 nan 8.370 nan 0.000 0.504 144 K N 0.299 120.640 120.400 -0.098 0.000 2.553 144 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 144 K C -1.643 174.891 176.600 -0.110 0.000 0.953 144 K CA -0.519 55.709 56.287 -0.098 0.000 0.800 144 K CB 0.753 33.200 32.500 -0.088 0.000 1.243 144 K HN -0.201 nan 8.250 nan 0.000 0.435 145 N N 3.811 122.449 118.700 -0.105 0.000 2.602 145 N HA 0.148 4.888 4.740 -0.000 0.000 0.238 145 N C -1.186 174.279 175.510 -0.075 0.000 1.084 145 N CA -0.539 52.455 53.050 -0.092 0.000 0.952 145 N CB 0.615 39.061 38.487 -0.068 0.000 1.244 145 N HN 0.480 nan 8.380 nan 0.000 0.512 146 D N 1.563 121.926 120.400 -0.060 0.000 2.283 146 D HA 0.089 4.729 4.640 -0.000 0.000 0.248 146 D C 0.256 176.536 176.300 -0.034 0.000 1.072 146 D CA -0.028 53.936 54.000 -0.060 0.000 0.929 146 D CB 1.230 41.989 40.800 -0.068 0.000 1.182 146 D HN 0.360 nan 8.370 nan 0.000 0.433 147 E N 0.728 120.895 120.200 -0.055 0.000 2.384 147 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 147 E C 0.873 177.433 176.600 -0.066 0.000 1.012 147 E CA 0.166 56.550 56.400 -0.026 0.000 0.901 147 E CB 0.947 30.666 29.700 0.031 0.000 0.967 147 E HN 0.439 nan 8.360 nan 0.000 0.435 148 I N -1.381 119.192 120.570 0.006 0.000 4.655 148 I HA 0.248 4.418 4.170 -0.000 0.000 0.333 148 I C -0.330 175.802 176.117 0.025 0.000 1.312 148 I CA -0.326 60.962 61.300 -0.021 0.000 1.270 148 I CB 0.990 38.993 38.000 0.004 0.000 1.318 148 I HN 0.090 nan 8.210 nan 0.000 0.456 149 V N 0.665 120.626 119.914 0.078 0.000 2.891 149 V HA 0.586 4.706 4.120 -0.000 0.000 0.304 149 V C -0.654 175.427 176.094 -0.022 0.000 1.171 149 V CA -0.293 62.024 62.300 0.029 0.000 0.943 149 V CB 1.958 33.745 31.823 -0.059 0.000 1.037 149 V HN 0.330 nan 8.190 nan 0.000 0.427 153 G N 3.572 112.487 108.800 0.193 0.000 2.999 153 G HA2 0.492 4.452 3.960 -0.000 0.000 0.686 153 G HA3 0.492 4.452 3.960 -0.000 0.000 0.686 153 G C 0.485 175.518 174.900 0.221 0.000 1.057 153 G CA 0.376 45.635 45.100 0.264 0.000 0.784 153 G HN 2.643 nan 8.290 nan 0.000 0.575 154 A N 1.134 124.070 122.820 0.193 0.000 5.395 154 A HA 0.103 4.423 4.320 -0.000 0.000 0.332 154 A C 2.160 179.875 177.584 0.218 0.000 1.754 154 A CA 3.390 55.562 52.037 0.224 0.000 0.716 154 A CB -1.430 17.763 19.000 0.321 0.000 1.411 154 A HN 2.790 nan 8.150 nan 0.000 0.398 155 S N -1.633 114.175 115.700 0.180 0.000 2.624 155 S HA 0.589 5.059 4.470 -0.000 0.000 0.246 155 S C -0.160 174.599 174.600 0.264 0.000 1.072 155 S CA -0.037 58.016 58.200 -0.245 0.000 1.045 155 S CB -0.262 62.398 63.200 -0.901 0.000 0.851 155 S HN 0.633 nan 8.310 nan 0.000 0.480 156 Y N 1.762 122.199 120.300 0.229 0.000 2.307 156 Y HA 0.594 5.144 4.550 -0.000 0.000 0.324 156 Y C 0.073 176.210 175.900 0.394 0.000 1.238 156 Y CA -1.163 57.084 58.100 0.244 0.000 1.280 156 Y CB 0.823 39.350 38.460 0.113 0.000 1.248 156 Y HN 0.474 nan 8.280 nan 0.000 0.508 157 F N -0.999 119.069 119.950 0.196 0.000 2.688 157 F HA 0.671 5.198 4.527 -0.000 0.000 0.308 157 F C -1.507 174.291 175.800 -0.003 0.000 1.117 157 F CA -1.527 56.486 58.000 0.022 0.000 0.976 157 F CB 1.312 40.263 39.000 -0.082 0.000 1.291 157 F HN 0.238 nan 8.300 nan 0.000 0.439 158 R N 1.922 122.412 120.500 -0.017 0.000 2.664 158 R HA 0.892 5.232 4.340 -0.000 0.000 0.286 158 R C -1.579 174.679 176.300 -0.070 0.000 0.967 158 R CA -1.293 54.738 56.100 -0.116 0.000 0.933 158 R CB 2.667 32.756 30.300 -0.352 0.000 1.146 158 R HN 0.632 nan 8.270 nan 0.000 0.468 159 V N 3.884 123.632 119.914 -0.276 0.000 2.971 159 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 159 V C -0.406 175.426 176.094 -0.437 0.000 1.130 159 V CA -0.850 61.122 62.300 -0.546 0.000 0.964 159 V CB 2.414 33.399 31.823 -1.397 0.000 1.029 159 V HN 0.720 nan 8.190 nan 0.000 0.427 160 I N 0.167 120.596 120.570 -0.234 0.000 2.894 160 I HA 0.978 5.148 4.170 -0.000 0.000 0.302 160 I C 0.169 176.251 176.117 -0.058 0.000 1.188 160 I CA -0.623 60.606 61.300 -0.117 0.000 1.014 160 I CB 2.311 40.181 38.000 -0.218 0.000 1.242 160 I HN 0.687 nan 8.210 nan 0.000 0.430 161 G N 1.921 110.732 108.800 0.019 0.000 2.583 161 G HA2 0.698 4.658 3.960 -0.000 0.000 0.280 161 G HA3 0.698 4.658 3.960 -0.000 0.000 0.280 161 G C -0.452 174.446 174.900 -0.004 0.000 1.376 161 G CA -0.585 44.533 45.100 0.030 0.000 1.043 161 G HN 1.024 nan 8.290 nan 0.000 0.538 162 A N -1.601 121.224 122.820 0.008 0.000 2.477 162 A HA 0.514 4.834 4.320 -0.000 0.000 0.246 162 A C 1.528 179.106 177.584 -0.010 0.000 1.078 162 A CA 1.104 53.141 52.037 -0.002 0.000 0.770 162 A CB -0.387 18.620 19.000 0.011 0.000 1.011 162 A HN 2.520 nan 8.150 nan 0.000 0.494 163 G N 1.272 110.056 108.800 -0.027 0.000 2.168 163 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.263 163 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.263 163 G C 0.218 175.096 174.900 -0.036 0.000 0.977 163 G CA 0.930 46.011 45.100 -0.030 0.000 0.659 163 G HN 0.950 nan 8.290 nan 0.000 0.533 164 Q N -1.130 118.641 119.800 -0.048 0.000 2.180 164 Q HA 0.736 5.076 4.340 -0.000 0.000 0.241 164 Q C -0.188 175.748 176.000 -0.108 0.000 0.970 164 Q CA -0.801 54.971 55.803 -0.051 0.000 0.919 164 Q CB 2.420 31.146 28.738 -0.021 0.000 1.222 164 Q HN 0.176 nan 8.270 nan 0.000 0.482 165 V N 0.778 120.638 119.914 -0.090 0.000 2.823 165 V HA 0.270 4.390 4.120 -0.000 0.000 0.312 165 V C -1.059 175.009 176.094 -0.044 0.000 1.072 165 V CA -0.850 61.380 62.300 -0.116 0.000 0.937 165 V CB 1.472 33.245 31.823 -0.082 0.000 1.013 165 V HN 0.664 nan 8.190 nan 0.000 0.430 166 Y N 2.249 122.545 120.300 -0.006 0.000 2.811 166 Y HA 0.312 4.862 4.550 -0.000 0.000 0.334 166 Y C 1.204 177.124 175.900 0.033 0.000 1.247 166 Y CA 1.176 59.284 58.100 0.013 0.000 1.526 166 Y CB 0.720 39.189 38.460 0.016 0.000 1.284 166 Y HN 0.854 nan 8.280 nan 0.000 0.586 167 G N 2.277 111.239 108.800 0.270 0.000 3.324 167 G HA2 0.346 4.306 3.960 -0.000 0.000 0.188 167 G HA3 0.346 4.306 3.960 -0.000 0.000 0.188 167 G C -0.752 174.269 174.900 0.201 0.000 1.384 167 G CA -0.665 44.559 45.100 0.207 0.000 0.841 167 G HN 0.527 nan 8.290 nan 0.000 0.758 168 L N 0.465 121.816 121.223 0.213 0.000 2.483 168 L HA 0.641 4.981 4.340 -0.000 0.000 0.277 168 L C 0.102 177.082 176.870 0.183 0.000 1.248 168 L CA -0.610 54.345 54.840 0.192 0.000 0.825 168 L CB -0.261 41.910 42.059 0.187 0.000 1.096 168 L HN 0.214 nan 8.230 nan 0.000 0.512 169 S N -0.790 114.988 115.700 0.130 0.000 2.677 169 S HA 0.949 5.419 4.470 -0.000 0.000 0.304 169 S C -0.270 174.290 174.600 -0.067 0.000 1.108 169 S CA -0.190 58.037 58.200 0.045 0.000 0.944 169 S CB 1.738 65.015 63.200 0.127 0.000 1.127 169 S HN 1.131 nan 8.310 nan 0.000 0.511 170 A N 1.085 123.693 122.820 -0.353 0.000 2.437 170 A HA 0.936 5.255 4.320 -0.000 0.000 0.292 170 A C -0.776 176.466 177.584 -0.570 0.000 1.173 170 A CA -0.897 50.866 52.037 -0.456 0.000 0.785 170 A CB 1.234 19.865 19.000 -0.615 0.000 1.351 170 A HN 0.777 nan 8.150 nan 0.000 0.431 171 R N -1.240 119.122 120.500 -0.230 0.000 2.799 171 R HA 0.485 4.825 4.340 -0.000 0.000 0.270 171 R C 0.830 177.328 176.300 0.329 0.000 1.010 171 R CA -0.341 55.735 56.100 -0.040 0.000 0.916 171 R CB 1.670 31.773 30.300 -0.327 0.000 1.228 171 R HN 0.796 nan 8.270 nan 0.000 0.469 172 G N 0.302 109.248 108.800 0.242 0.000 2.464 172 G HA2 0.129 4.089 3.960 -0.000 0.000 0.217 172 G HA3 0.129 4.089 3.960 -0.000 0.000 0.217 172 G C -0.068 174.959 174.900 0.212 0.000 1.138 172 G CA 0.909 46.140 45.100 0.218 0.000 0.793 172 G HN 0.253 nan 8.290 nan 0.000 0.539 173 L N -1.498 119.738 121.223 0.022 0.000 2.724 173 L HA 0.692 5.032 4.340 -0.000 0.000 0.258 173 L C -1.510 175.284 176.870 -0.127 0.000 0.967 173 L CA -0.589 54.243 54.840 -0.013 0.000 0.891 173 L CB 1.724 43.808 42.059 0.042 0.000 1.456 173 L HN 0.165 nan 8.230 nan 0.000 0.416 174 A N 3.796 126.482 122.820 -0.223 0.000 2.386 174 A HA 0.930 5.250 4.320 -0.000 0.000 0.311 174 A C -1.406 175.952 177.584 -0.377 0.000 1.068 174 A CA -0.401 51.440 52.037 -0.327 0.000 0.743 174 A CB 1.346 20.082 19.000 -0.440 0.000 1.258 174 A HN 0.566 nan 8.150 nan 0.000 0.429 175 I N 1.472 121.815 120.570 -0.379 0.000 2.512 175 I HA 0.317 4.486 4.170 -0.000 0.000 0.287 175 I C -0.800 175.117 176.117 -0.332 0.000 1.069 175 I CA -0.347 60.755 61.300 -0.329 0.000 1.056 175 I CB 2.001 39.851 38.000 -0.250 0.000 1.229 175 I HN 0.736 nan 8.210 nan 0.000 0.429 176 D N 2.732 122.964 120.400 -0.279 0.000 2.870 176 D HA -0.131 4.508 4.640 -0.000 0.000 0.228 176 D C 0.100 176.277 176.300 -0.206 0.000 1.147 176 D CA 1.049 54.920 54.000 -0.215 0.000 0.757 176 D CB -1.041 39.651 40.800 -0.180 0.000 1.091 176 D HN 0.512 nan 8.370 nan 0.000 0.429 177 T N -0.322 114.093 114.554 -0.231 0.000 2.902 177 T HA 0.374 4.724 4.350 -0.000 0.000 0.301 177 T C 1.430 176.110 174.700 -0.033 0.000 1.012 177 T CA 0.787 62.806 62.100 -0.134 0.000 1.151 177 T CB 1.216 70.048 68.868 -0.060 0.000 0.946 177 T HN 0.655 nan 8.240 nan 0.000 0.542 178 A N 2.778 125.587 122.820 -0.019 0.000 3.396 178 A HA -0.152 4.168 4.320 -0.000 0.000 0.267 178 A C 0.518 178.085 177.584 -0.029 0.000 1.139 178 A CA 0.585 52.618 52.037 -0.007 0.000 1.115 178 A CB -2.313 16.692 19.000 0.008 0.000 1.133 178 A HN 0.700 nan 8.150 nan 0.000 0.920 179 L N -0.764 120.429 121.223 -0.050 0.000 2.371 179 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 179 L C -0.767 176.077 176.870 -0.043 0.000 1.124 179 L CA -1.532 53.276 54.840 -0.054 0.000 0.816 179 L CB 0.563 42.579 42.059 -0.073 0.000 1.129 179 L HN 0.019 nan 8.230 nan 0.000 0.448 180 P HA -0.170 nan 4.420 nan 0.000 0.218 180 P C 1.473 178.756 177.300 -0.028 0.000 1.148 180 P CA 1.100 64.183 63.100 -0.029 0.000 0.822 180 P CB 0.182 31.863 31.700 -0.030 0.000 0.784 181 S N -1.706 113.973 115.700 -0.036 0.000 2.469 181 S HA 0.167 4.637 4.470 -0.000 0.000 0.238 181 S C 1.116 175.696 174.600 -0.034 0.000 0.998 181 S CA 0.450 58.629 58.200 -0.035 0.000 0.957 181 S CB -1.230 61.943 63.200 -0.044 0.000 0.764 181 S HN 0.381 nan 8.310 nan 0.000 0.514 182 G N 0.954 109.731 108.800 -0.039 0.000 3.225 182 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.686 182 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.686 182 G C -0.773 174.079 174.900 -0.080 0.000 1.105 182 G CA -0.455 44.626 45.100 -0.032 0.000 0.831 182 G HN 0.552 nan 8.290 nan 0.000 0.578 183 E N 0.851 120.984 120.200 -0.111 0.000 2.398 183 E HA 0.394 4.744 4.350 -0.000 0.000 0.263 183 E C 0.325 176.707 176.600 -0.363 0.000 1.046 183 E CA -0.111 56.107 56.400 -0.303 0.000 0.908 183 E CB 0.652 30.082 29.700 -0.450 0.000 0.963 183 E HN 0.579 nan 8.360 nan 0.000 0.431 184 E N 4.202 124.140 120.200 -0.436 0.000 2.158 184 E HA 0.200 4.550 4.350 -0.000 0.000 0.271 184 E C -1.472 174.867 176.600 -0.436 0.000 0.911 184 E CA -0.707 55.516 56.400 -0.295 0.000 0.767 184 E CB 0.600 30.179 29.700 -0.202 0.000 1.120 184 E HN 0.404 nan 8.360 nan 0.000 0.405 185 F N 6.483 126.417 119.950 -0.027 0.000 2.313 185 F HA 0.323 4.850 4.527 -0.000 0.000 0.369 185 F C -1.675 174.125 175.800 0.000 0.000 1.109 185 F CA -1.825 56.179 58.000 0.007 0.000 1.132 185 F CB 0.849 39.878 39.000 0.049 0.000 1.291 185 F HN 0.342 nan 8.300 nan 0.000 0.496 186 P HA 0.305 nan 4.420 nan 0.000 0.275 186 P C -0.875 176.464 177.300 0.064 0.000 1.266 186 P CA -0.536 62.592 63.100 0.047 0.000 0.793 186 P CB 1.259 32.948 31.700 -0.018 0.000 1.074 187 R N -1.053 119.473 120.500 0.043 0.000 2.739 187 R HA 0.539 4.879 4.340 -0.000 0.000 0.271 187 R C -1.358 174.958 176.300 0.026 0.000 1.010 187 R CA -0.826 55.295 56.100 0.034 0.000 0.897 187 R CB 0.560 30.944 30.300 0.141 0.000 1.236 187 R HN 0.074 nan 8.270 nan 0.000 0.466 188 F N 2.279 122.293 119.950 0.107 0.000 2.421 188 F HA 0.302 4.829 4.527 -0.000 0.000 0.358 188 F C 1.247 176.987 175.800 -0.099 0.000 1.115 188 F CA -0.803 57.162 58.000 -0.059 0.000 1.160 188 F CB 1.758 40.651 39.000 -0.178 0.000 1.123 188 F HN 0.637 nan 8.300 nan 0.000 0.508 189 K N 0.633 121.093 120.400 0.100 0.000 2.334 189 K HA 0.206 4.526 4.320 -0.000 0.000 0.195 189 K C 0.165 176.716 176.600 -0.082 0.000 1.045 189 K CA 0.180 56.495 56.287 0.046 0.000 1.004 189 K CB 0.916 33.468 32.500 0.087 0.000 0.837 189 K HN 0.546 nan 8.250 nan 0.000 0.510 190 E N 0.010 120.055 120.200 -0.258 0.000 2.366 190 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 190 E C -1.665 174.506 176.600 -0.715 0.000 0.923 190 E CA -0.857 55.275 56.400 -0.446 0.000 0.761 190 E CB 1.347 30.770 29.700 -0.461 0.000 1.231 190 E HN -0.010 nan 8.360 nan 0.000 0.443 191 F N 1.720 121.379 119.950 -0.486 0.000 2.563 191 F HA 0.560 5.087 4.527 -0.000 0.000 0.316 191 F C -0.764 174.701 175.800 -0.558 0.000 1.076 191 F CA -0.493 57.325 58.000 -0.303 0.000 0.921 191 F CB 1.633 40.529 39.000 -0.174 0.000 1.209 191 F HN 0.326 nan 8.300 nan 0.000 0.462 192 W N 4.731 126.189 121.300 0.264 0.000 2.543 192 W HA 0.530 5.189 4.660 -0.000 0.000 0.318 192 W C -1.341 175.266 176.519 0.146 0.000 1.002 192 W CA -0.656 56.752 57.345 0.104 0.000 1.302 192 W CB 1.688 31.163 29.460 0.025 0.000 1.299 192 W HN 0.247 nan 8.180 nan 0.000 0.424 193 I N 3.209 123.859 120.570 0.133 0.000 2.330 193 I HA 0.115 4.285 4.170 -0.000 0.000 0.289 193 I C 0.594 176.841 176.117 0.218 0.000 1.001 193 I CA -0.550 60.807 61.300 0.095 0.000 1.193 193 I CB 1.174 39.090 38.000 -0.139 0.000 1.345 193 I HN 0.317 nan 8.210 nan 0.000 0.461 194 E N 6.805 127.137 120.200 0.220 0.000 2.289 194 E HA 0.260 4.610 4.350 -0.000 0.000 0.278 194 E C -0.130 176.553 176.600 0.139 0.000 1.032 194 E CA -0.920 55.601 56.400 0.201 0.000 0.854 194 E CB 1.307 31.122 29.700 0.192 0.000 1.046 194 E HN 0.491 nan 8.360 nan 0.000 0.409 195 R N 4.265 124.837 120.500 0.121 0.000 2.446 195 R HA 0.068 4.408 4.340 -0.000 0.000 0.314 195 R C -1.873 174.243 176.300 -0.307 0.000 1.003 195 R CA -1.031 54.937 56.100 -0.221 0.000 1.018 195 R CB 0.295 30.543 30.300 -0.087 0.000 0.945 195 R HN 0.484 nan 8.270 nan 0.000 0.419 196 P HA 0.121 nan 4.420 nan 0.000 0.278 196 P C -1.134 176.054 177.300 -0.187 0.000 1.238 196 P CA -0.263 62.683 63.100 -0.256 0.000 0.794 196 P CB 1.037 32.607 31.700 -0.217 0.000 0.955 197 K N 3.150 123.503 120.400 -0.079 0.000 2.295 197 K HA 0.117 4.437 4.320 -0.000 0.000 0.270 197 K C -1.179 175.405 176.600 -0.027 0.000 1.011 197 K CA -1.416 54.841 56.287 -0.051 0.000 0.953 197 K CB 0.210 32.701 32.500 -0.016 0.000 0.956 197 K HN 0.365 nan 8.250 nan 0.000 0.477 198 P HA -0.252 nan 4.420 nan 0.000 0.218 198 P C 1.114 178.419 177.300 0.007 0.000 1.146 198 P CA 1.623 64.710 63.100 -0.021 0.000 0.820 198 P CB 0.166 31.849 31.700 -0.028 0.000 0.778 199 T N -2.299 112.265 114.554 0.017 0.000 3.081 199 T HA 0.017 4.367 4.350 -0.000 0.000 0.255 199 T C 0.527 175.268 174.700 0.068 0.000 1.113 199 T CA -0.140 61.979 62.100 0.032 0.000 1.082 199 T CB -0.692 68.189 68.868 0.022 0.000 0.939 199 T HN -0.084 nan 8.240 nan 0.000 0.506 200 D N 1.669 122.125 120.400 0.093 0.000 2.414 200 D HA 0.210 4.850 4.640 -0.000 0.000 0.242 200 D C 0.634 177.104 176.300 0.283 0.000 1.129 200 D CA 0.080 54.172 54.000 0.154 0.000 0.885 200 D CB 1.363 42.242 40.800 0.131 0.000 1.198 200 D HN 0.111 nan 8.370 nan 0.000 0.437 201 K N 0.873 121.437 120.400 0.274 0.000 2.374 201 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 201 K C 0.006 176.856 176.600 0.416 0.000 1.040 201 K CA -0.002 56.475 56.287 0.316 0.000 1.085 201 K CB 0.648 33.251 32.500 0.171 0.000 0.873 201 K HN 0.227 nan 8.250 nan 0.000 0.539 202 R N -0.091 120.619 120.500 0.350 0.000 2.750 202 R HA 0.521 4.861 4.340 -0.000 0.000 0.281 202 R C -1.403 174.756 176.300 -0.236 0.000 0.972 202 R CA -1.141 55.045 56.100 0.143 0.000 0.912 202 R CB 1.702 32.037 30.300 0.059 0.000 1.187 202 R HN -0.139 nan 8.270 nan 0.000 0.464 203 L N 0.703 121.632 121.223 -0.490 0.000 2.356 203 L HA 0.446 4.786 4.340 -0.000 0.000 0.277 203 L C -0.942 175.768 176.870 -0.266 0.000 0.996 203 L CA 0.055 54.503 54.840 -0.653 0.000 0.822 203 L CB 2.376 43.787 42.059 -1.079 0.000 1.256 203 L HN 0.562 nan 8.230 nan 0.000 0.413 204 T N 6.349 120.792 114.554 -0.184 0.000 2.795 204 T HA 0.658 5.008 4.350 -0.000 0.000 0.282 204 T C -0.296 174.317 174.700 -0.145 0.000 0.980 204 T CA -0.019 61.985 62.100 -0.159 0.000 1.012 204 T CB 0.524 69.295 68.868 -0.161 0.000 0.936 204 T HN 0.407 nan 8.240 nan 0.000 0.457 205 I N 3.264 123.751 120.570 -0.137 0.000 2.499 205 I HA 0.406 4.575 4.170 -0.000 0.000 0.288 205 I C -1.148 174.996 176.117 0.046 0.000 1.048 205 I CA -1.017 60.299 61.300 0.027 0.000 1.062 205 I CB 1.689 39.775 38.000 0.145 0.000 1.238 205 I HN 0.555 nan 8.210 nan 0.000 0.426 206 Y N 4.139 124.706 120.300 0.445 0.000 2.420 206 Y HA 0.786 5.336 4.550 -0.000 0.000 0.334 206 Y C 0.307 176.568 175.900 0.603 0.000 1.094 206 Y CA -0.745 57.651 58.100 0.495 0.000 1.126 206 Y CB 1.989 40.806 38.460 0.595 0.000 1.217 206 Y HN 0.576 nan 8.280 nan 0.000 0.462 207 A N 2.723 125.903 122.820 0.599 0.000 2.455 207 A HA 0.661 4.981 4.320 -0.000 0.000 0.300 207 A C -2.158 175.691 177.584 0.442 0.000 1.040 207 A CA -0.653 51.551 52.037 0.280 0.000 0.697 207 A CB 1.269 20.067 19.000 -0.337 0.000 1.265 207 A HN 0.663 nan 8.150 nan 0.000 0.407 208 L N 2.639 124.108 121.223 0.409 0.000 2.272 208 L HA 0.731 5.071 4.340 -0.000 0.000 0.289 208 L C -0.878 176.269 176.870 0.462 0.000 1.032 208 L CA -0.427 54.703 54.840 0.484 0.000 0.810 208 L CB 1.071 43.432 42.059 0.504 0.000 1.205 208 L HN 0.713 nan 8.230 nan 0.000 0.422 209 L N 4.717 126.264 121.223 0.539 0.000 2.307 209 L HA 0.619 4.959 4.340 -0.000 0.000 0.284 209 L C -1.349 175.703 176.870 0.302 0.000 1.023 209 L CA -0.291 54.808 54.840 0.432 0.000 0.810 209 L CB 1.458 43.799 42.059 0.469 0.000 1.231 209 L HN 0.684 nan 8.230 nan 0.000 0.423 210 D N 2.463 123.003 120.400 0.234 0.000 2.780 210 D HA 0.631 5.271 4.640 -0.000 0.000 0.242 210 D C -1.600 174.828 176.300 0.212 0.000 1.135 210 D CA 0.011 54.158 54.000 0.245 0.000 0.859 210 D CB 2.382 43.347 40.800 0.275 0.000 1.530 210 D HN 0.467 nan 8.370 nan 0.000 0.493 211 S N 2.384 118.165 115.700 0.135 0.000 2.550 211 S HA 0.486 4.956 4.470 -0.000 0.000 0.270 211 S C -2.156 172.152 174.600 -0.487 0.000 1.145 211 S CA -1.345 56.798 58.200 -0.094 0.000 0.852 211 S CB 1.655 64.815 63.200 -0.066 0.000 1.119 211 S HN 0.193 nan 8.310 nan 0.000 0.465 212 P HA -0.095 nan 4.420 nan 0.000 0.217 212 P C 0.362 177.404 177.300 -0.430 0.000 1.158 212 P CA 1.599 64.006 63.100 -1.155 0.000 0.887 212 P CB 0.121 31.426 31.700 -0.658 0.000 0.792 213 R N -2.330 118.021 120.500 -0.249 0.000 2.509 213 R HA 0.561 4.901 4.340 -0.000 0.000 0.300 213 R C -0.004 176.267 176.300 -0.049 0.000 0.985 213 R CA -0.101 55.932 56.100 -0.111 0.000 1.092 213 R CB 0.870 31.111 30.300 -0.098 0.000 1.237 213 R HN 0.110 nan 8.270 nan 0.000 0.546 214 A N -0.200 122.600 122.820 -0.034 0.000 2.612 214 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 214 A C -0.711 176.937 177.584 0.107 0.000 1.075 214 A CA -0.644 51.418 52.037 0.041 0.000 0.680 214 A CB 1.430 20.439 19.000 0.014 0.000 1.279 214 A HN 0.090 nan 8.150 nan 0.000 0.411 215 T N -1.777 112.885 114.554 0.181 0.000 2.841 215 T HA 0.943 5.293 4.350 -0.000 0.000 0.296 215 T C -0.098 174.786 174.700 0.307 0.000 1.166 215 T CA -0.241 62.008 62.100 0.249 0.000 1.007 215 T CB 1.678 70.696 68.868 0.250 0.000 1.253 215 T HN 2.379 nan 8.240 nan 0.000 0.511 216 G N -0.847 108.171 108.800 0.363 0.000 2.601 216 G HA2 0.743 4.703 3.960 -0.000 0.000 0.291 216 G HA3 0.743 4.703 3.960 -0.000 0.000 0.291 216 G C -1.729 173.392 174.900 0.369 0.000 1.456 216 G CA -0.416 44.880 45.100 0.327 0.000 0.804 216 G HN 1.218 nan 8.290 nan 0.000 0.499 217 A N 0.125 123.033 122.820 0.147 0.000 2.343 217 A HA 0.861 5.181 4.320 -0.000 0.000 0.308 217 A C -1.598 175.949 177.584 -0.062 0.000 1.092 217 A CA -0.576 51.567 52.037 0.177 0.000 0.751 217 A CB 0.942 20.013 19.000 0.119 0.000 1.203 217 A HN 0.699 nan 8.150 nan 0.000 0.452 218 Y N 0.803 121.168 120.300 0.108 0.000 2.485 218 Y HA 0.619 5.169 4.550 -0.000 0.000 0.345 218 Y C 0.226 176.031 175.900 -0.158 0.000 0.998 218 Y CA -0.640 57.379 58.100 -0.134 0.000 1.059 218 Y CB 2.479 40.730 38.460 -0.348 0.000 1.234 218 Y HN 0.641 nan 8.280 nan 0.000 0.461 219 K N 3.245 123.519 120.400 -0.210 0.000 2.502 219 K HA 0.506 4.826 4.320 -0.000 0.000 0.254 219 K C -2.123 174.246 176.600 -0.385 0.000 0.947 219 K CA -0.431 55.732 56.287 -0.208 0.000 0.834 219 K CB 0.747 33.219 32.500 -0.046 0.000 1.112 219 K HN 0.532 nan 8.250 nan 0.000 0.427 220 F N 2.602 122.490 119.950 -0.104 0.000 2.480 220 F HA 0.434 4.961 4.527 -0.000 0.000 0.329 220 F C -0.157 175.568 175.800 -0.123 0.000 1.091 220 F CA -0.844 57.103 58.000 -0.088 0.000 0.972 220 F CB 2.071 41.002 39.000 -0.115 0.000 1.150 220 F HN 0.036 nan 8.300 nan 0.000 0.467 221 V N 4.458 124.447 119.914 0.125 0.000 2.398 221 V HA 0.347 4.467 4.120 -0.000 0.000 0.282 221 V C -0.195 175.944 176.094 0.075 0.000 1.014 221 V CA -0.687 61.639 62.300 0.043 0.000 0.838 221 V CB 1.195 33.030 31.823 0.019 0.000 1.018 221 V HN 0.584 nan 8.190 nan 0.000 0.432 225 G N 0.178 108.955 108.800 -0.039 0.000 2.335 225 G HA2 0.248 4.208 3.960 -0.000 0.000 0.291 225 G HA3 0.248 4.208 3.960 -0.000 0.000 0.291 225 G C 0.313 175.228 174.900 0.026 0.000 1.261 225 G CA 0.065 45.170 45.100 0.009 0.000 0.871 225 G HN 0.692 nan 8.290 nan 0.000 0.491 226 R N -0.251 120.267 120.500 0.031 0.000 2.096 226 R HA -0.071 4.269 4.340 -0.000 0.000 0.240 226 R C -0.300 176.027 176.300 0.045 0.000 1.139 226 R CA 1.987 58.105 56.100 0.030 0.000 0.952 226 R CB -0.179 30.136 30.300 0.025 0.000 0.854 226 R HN 0.418 nan 8.270 nan 0.000 0.436 227 D N -0.135 120.299 120.400 0.056 0.000 2.256 227 D HA 0.182 4.822 4.640 -0.000 0.000 0.246 227 D C -1.110 175.253 176.300 0.105 0.000 1.042 227 D CA -0.120 53.936 54.000 0.093 0.000 0.841 227 D CB 2.095 42.949 40.800 0.089 0.000 1.223 227 D HN -0.034 nan 8.370 nan 0.000 0.470 228 T N 1.456 116.103 114.554 0.154 0.000 2.733 228 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 228 T C 0.068 174.924 174.700 0.261 0.000 0.956 228 T CA -0.428 61.756 62.100 0.140 0.000 0.987 228 T CB 0.780 69.695 68.868 0.077 0.000 0.920 228 T HN -0.026 nan 8.240 nan 0.000 0.470 229 V N 4.880 124.914 119.914 0.200 0.000 2.435 229 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 229 V C -0.068 176.168 176.094 0.237 0.000 1.030 229 V CA -0.693 61.747 62.300 0.232 0.000 0.881 229 V CB 1.845 33.762 31.823 0.157 0.000 0.983 229 V HN 0.624 nan 8.190 nan 0.000 0.445 230 V N 3.663 123.764 119.914 0.313 0.000 2.409 230 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 230 V C -0.396 175.846 176.094 0.246 0.000 1.020 230 V CA -0.612 61.869 62.300 0.303 0.000 0.848 230 V CB 1.773 33.867 31.823 0.450 0.000 0.990 230 V HN 0.973 nan 8.190 nan 0.000 0.430 231 D N 3.657 124.160 120.400 0.171 0.000 2.249 231 D HA 0.542 5.182 4.640 -0.000 0.000 0.246 231 D C -0.780 175.542 176.300 0.037 0.000 1.114 231 D CA -0.049 54.005 54.000 0.089 0.000 0.854 231 D CB 1.467 42.303 40.800 0.060 0.000 1.132 231 D HN 0.319 nan 8.370 nan 0.000 0.461 232 V N 4.247 124.078 119.914 -0.139 0.000 2.487 232 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 232 V C -0.447 175.452 176.094 -0.325 0.000 1.028 232 V CA -0.835 61.269 62.300 -0.327 0.000 0.860 232 V CB 1.430 32.858 31.823 -0.658 0.000 0.991 232 V HN 0.597 nan 8.190 nan 0.000 0.427 233 Q N 3.466 123.125 119.800 -0.235 0.000 2.337 233 Q HA 0.771 5.111 4.340 -0.000 0.000 0.270 233 Q C -0.866 175.016 176.000 -0.196 0.000 1.043 233 Q CA -0.399 55.325 55.803 -0.132 0.000 0.794 233 Q CB 2.284 30.974 28.738 -0.080 0.000 1.281 233 Q HN 0.928 nan 8.270 nan 0.000 0.446 234 S N 2.701 118.301 115.700 -0.165 0.000 2.564 234 S HA 0.667 5.137 4.470 -0.000 0.000 0.274 234 S C -1.227 173.219 174.600 -0.257 0.000 1.124 234 S CA -1.043 56.922 58.200 -0.391 0.000 0.869 234 S CB 1.858 64.699 63.200 -0.597 0.000 1.105 234 S HN 0.620 nan 8.310 nan 0.000 0.472 235 K N 1.771 121.972 120.400 -0.332 0.000 2.604 235 K HA 0.478 4.798 4.320 -0.000 0.000 0.247 235 K C -1.203 175.112 176.600 -0.474 0.000 0.956 235 K CA -0.569 55.512 56.287 -0.344 0.000 0.896 235 K CB 1.178 33.556 32.500 -0.205 0.000 1.131 235 K HN 0.511 nan 8.250 nan 0.000 0.440 236 I N 2.960 123.243 120.570 -0.477 0.000 2.498 236 I HA 0.371 4.541 4.170 -0.000 0.000 0.301 236 I C -0.455 175.293 176.117 -0.615 0.000 0.984 236 I CA -0.896 60.195 61.300 -0.348 0.000 1.204 236 I CB 0.721 38.681 38.000 -0.066 0.000 1.362 236 I HN 0.477 nan 8.210 nan 0.000 0.471 237 Y N 4.684 125.008 120.300 0.039 0.000 2.373 237 Y HA 0.486 5.036 4.550 -0.000 0.000 0.336 237 Y C -0.217 175.699 175.900 0.026 0.000 0.979 237 Y CA -0.696 57.419 58.100 0.026 0.000 1.080 237 Y CB 1.719 40.194 38.460 0.025 0.000 1.190 237 Y HN 0.280 nan 8.280 nan 0.000 0.446 238 L N 3.932 125.237 121.223 0.137 0.000 2.290 238 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 238 L C 1.497 178.416 176.870 0.081 0.000 1.078 238 L CA -0.311 54.574 54.840 0.076 0.000 0.815 238 L CB 1.394 43.473 42.059 0.032 0.000 1.162 238 L HN 0.738 nan 8.230 nan 0.000 0.435 239 R N 1.386 121.923 120.500 0.061 0.000 2.240 239 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 239 R C -0.161 176.157 176.300 0.029 0.000 1.011 239 R CA 0.562 56.694 56.100 0.054 0.000 1.007 239 R CB 0.402 30.738 30.300 0.059 0.000 0.911 239 R HN 0.752 nan 8.270 nan 0.000 0.468 240 D N -0.454 119.953 120.400 0.011 0.000 2.728 240 D HA 0.056 4.696 4.640 -0.000 0.000 0.249 240 D C -1.494 174.796 176.300 -0.017 0.000 1.225 240 D CA -0.554 53.444 54.000 -0.003 0.000 0.748 240 D CB 1.369 42.163 40.800 -0.010 0.000 1.326 240 D HN -0.070 nan 8.370 nan 0.000 0.426 241 K N 0.594 120.982 120.400 -0.019 0.000 2.469 241 K HA 0.317 4.637 4.320 -0.000 0.000 0.274 241 K C 0.192 176.764 176.600 -0.047 0.000 0.983 241 K CA -0.090 56.179 56.287 -0.030 0.000 0.974 241 K CB 0.761 33.244 32.500 -0.027 0.000 0.913 241 K HN 0.307 nan 8.250 nan 0.000 0.493 242 V N -1.379 118.500 119.914 -0.059 0.000 2.925 242 V HA 0.464 4.584 4.120 -0.000 0.000 0.311 242 V C 0.880 176.922 176.094 -0.087 0.000 1.104 242 V CA -0.602 61.650 62.300 -0.080 0.000 0.954 242 V CB 1.634 33.397 31.823 -0.100 0.000 1.022 242 V HN 0.823 nan 8.190 nan 0.000 0.427 243 G N 1.536 110.279 108.800 -0.094 0.000 2.418 243 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.217 243 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.217 243 G C 0.555 175.386 174.900 -0.114 0.000 1.158 243 G CA 1.158 46.202 45.100 -0.094 0.000 0.771 243 G HN 0.904 nan 8.290 nan 0.000 0.545 244 K N -0.396 119.917 120.400 -0.144 0.000 2.535 244 K HA 0.438 4.757 4.320 -0.000 0.000 0.250 244 K C -1.947 174.510 176.600 -0.238 0.000 0.948 244 K CA -0.820 55.358 56.287 -0.182 0.000 0.796 244 K CB 1.721 34.114 32.500 -0.178 0.000 1.216 244 K HN -0.019 nan 8.250 nan 0.000 0.432 245 L N 3.639 124.712 121.223 -0.251 0.000 2.313 245 L HA 0.593 4.933 4.340 -0.000 0.000 0.283 245 L C -0.425 176.204 176.870 -0.403 0.000 1.013 245 L CA 0.079 54.749 54.840 -0.283 0.000 0.816 245 L CB 1.144 43.085 42.059 -0.198 0.000 1.236 245 L HN 0.872 nan 8.230 nan 0.000 0.419 246 G N 5.127 113.615 108.800 -0.521 0.000 2.415 246 G HA2 0.514 4.474 3.960 -0.000 0.000 0.317 246 G HA3 0.514 4.474 3.960 -0.000 0.000 0.317 246 G C -0.776 173.911 174.900 -0.355 0.000 1.152 246 G CA -0.254 44.438 45.100 -0.681 0.000 0.956 246 G HN 0.411 nan 8.290 nan 0.000 0.458 247 V N 2.172 121.940 119.914 -0.245 0.000 2.481 247 V HA 0.564 4.684 4.120 -0.000 0.000 0.286 247 V C 1.090 177.156 176.094 -0.048 0.000 1.042 247 V CA 0.375 62.489 62.300 -0.309 0.000 0.928 247 V CB 1.141 32.509 31.823 -0.759 0.000 0.986 247 V HN 1.735 nan 8.190 nan 0.000 0.462 248 A N 4.790 127.552 122.820 -0.098 0.000 2.610 248 A HA -0.097 4.223 4.320 -0.000 0.000 0.299 248 A C -1.562 176.132 177.584 0.183 0.000 1.487 248 A CA 0.313 52.298 52.037 -0.087 0.000 0.743 248 A CB -1.820 16.858 19.000 -0.537 0.000 1.070 248 A HN 0.654 nan 8.150 nan 0.000 0.439 249 P HA 0.505 nan 4.420 nan 0.000 0.272 249 P C -0.167 177.199 177.300 0.111 0.000 1.223 249 P CA 0.071 63.288 63.100 0.196 0.000 0.784 249 P CB 1.003 32.755 31.700 0.086 0.000 0.923 250 L N 1.555 122.854 121.223 0.127 0.000 2.401 250 L HA 0.539 4.879 4.340 -0.000 0.000 0.266 250 L C 0.106 177.011 176.870 0.057 0.000 0.991 250 L CA -0.415 54.461 54.840 0.060 0.000 0.818 250 L CB 2.490 44.598 42.059 0.081 0.000 1.321 250 L HN 0.290 nan 8.230 nan 0.000 0.413 251 T N 0.796 115.378 114.554 0.048 0.000 2.879 251 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 251 T C -0.715 174.055 174.700 0.117 0.000 0.993 251 T CA -0.394 61.761 62.100 0.091 0.000 0.975 251 T CB 2.002 70.948 68.868 0.129 0.000 0.981 251 T HN 0.560 nan 8.240 nan 0.000 0.439 255 L N 6.191 127.042 121.223 -0.619 0.000 2.187 255 L HA 0.536 4.875 4.340 -0.000 0.000 0.197 255 L C -0.299 176.304 176.870 -0.446 0.000 1.090 255 L CA 1.545 56.141 54.840 -0.405 0.000 0.781 255 L CB -0.044 41.791 42.059 -0.372 0.000 0.956 255 L HN 0.555 nan 8.230 nan 0.000 0.463 256 F N -2.589 116.891 119.950 -0.784 0.000 2.741 256 F HA 0.762 5.289 4.527 -0.000 0.000 0.313 256 F C -0.346 175.199 175.800 -0.425 0.000 1.153 256 F CA -0.447 57.246 58.000 -0.512 0.000 0.931 256 F CB 0.615 39.499 39.000 -0.194 0.000 1.335 256 F HN 0.058 nan 8.300 nan 0.000 0.460 257 G N -0.582 108.397 108.800 0.298 0.000 2.554 257 G HA2 0.518 4.478 3.960 -0.000 0.000 0.306 257 G HA3 0.518 4.478 3.960 -0.000 0.000 0.306 257 G C -2.969 172.131 174.900 0.334 0.000 1.320 257 G CA -0.803 44.498 45.100 0.335 0.000 0.800 257 G HN 0.455 nan 8.290 nan 0.000 0.481 258 P HA -0.108 nan 4.420 nan 0.000 0.222 258 P C 1.079 178.537 177.300 0.264 0.000 1.147 258 P CA 1.438 64.662 63.100 0.207 0.000 0.790 258 P CB -0.137 31.654 31.700 0.152 0.000 0.780 259 N N 0.439 119.353 118.700 0.357 0.000 2.331 259 N HA -0.144 4.596 4.740 -0.000 0.000 0.180 259 N C 0.865 176.641 175.510 0.445 0.000 1.019 259 N CA 0.162 53.487 53.050 0.458 0.000 0.881 259 N CB -0.387 38.410 38.487 0.516 0.000 0.972 259 N HN 0.246 nan 8.380 nan 0.000 0.435 260 Q N -0.560 119.474 119.800 0.391 0.000 3.550 260 Q HA 0.373 4.713 4.340 -0.000 0.000 0.206 260 Q C -3.102 173.059 176.000 0.268 0.000 0.891 260 Q CA -1.878 54.115 55.803 0.316 0.000 0.737 260 Q CB 1.507 30.446 28.738 0.335 0.000 1.417 260 Q HN 0.036 nan 8.270 nan 0.000 0.460 261 P HA -0.105 nan 4.420 nan 0.000 0.268 261 P C 0.026 177.262 177.300 -0.108 0.000 1.208 261 P CA 0.212 63.351 63.100 0.065 0.000 0.777 261 P CB 1.258 32.968 31.700 0.016 0.000 0.875 262 S N 2.567 117.961 115.700 -0.510 0.000 2.525 262 S HA 0.087 4.557 4.470 -0.000 0.000 0.285 262 S C -0.697 173.682 174.600 -0.367 0.000 1.283 262 S CA -1.060 56.676 58.200 -0.773 0.000 1.072 262 S CB -0.444 61.728 63.200 -1.712 0.000 0.867 262 S HN 0.358 nan 8.310 nan 0.000 0.492 263 P HA 0.056 nan 4.420 nan 0.000 0.218 263 P C 0.225 177.448 177.300 -0.129 0.000 1.149 263 P CA 0.595 63.622 63.100 -0.122 0.000 0.817 263 P CB -0.052 31.611 31.700 -0.063 0.000 0.785 264 A N 0.285 123.009 122.820 -0.160 0.000 2.304 264 A HA 0.316 4.636 4.320 -0.000 0.000 0.301 264 A C 0.102 177.593 177.584 -0.155 0.000 1.132 264 A CA -0.435 51.529 52.037 -0.122 0.000 0.819 264 A CB -0.325 18.622 19.000 -0.089 0.000 1.094 264 A HN 0.011 nan 8.150 nan 0.000 0.492 265 N N 1.658 120.302 118.700 -0.093 0.000 2.412 265 N HA 0.116 4.856 4.740 -0.000 0.000 0.254 265 N C -0.568 174.902 175.510 -0.067 0.000 1.232 265 N CA 0.835 53.840 53.050 -0.075 0.000 0.880 265 N CB 0.167 38.637 38.487 -0.027 0.000 1.076 265 N HN 0.668 nan 8.380 nan 0.000 0.458 266 N N 1.658 120.314 118.700 -0.072 0.000 2.406 266 N HA 0.018 4.758 4.740 -0.000 0.000 0.283 266 N C -0.264 175.253 175.510 0.011 0.000 1.074 266 N CA -0.471 52.559 53.050 -0.033 0.000 0.916 266 N CB 0.584 38.993 38.487 -0.130 0.000 1.639 266 N HN 0.556 nan 8.380 nan 0.000 0.485 267 Y N 1.690 122.008 120.300 0.031 0.000 2.574 267 Y HA 0.242 4.792 4.550 -0.000 0.000 0.294 267 Y C 0.206 176.132 175.900 0.043 0.000 1.142 267 Y CA 0.272 58.391 58.100 0.031 0.000 1.314 267 Y CB 0.045 38.528 38.460 0.038 0.000 0.991 267 Y HN 0.162 nan 8.280 nan 0.000 0.555 268 R N 2.059 122.260 120.500 -0.498 0.000 2.234 268 R HA 0.179 4.519 4.340 -0.000 0.000 0.324 268 R C -2.111 174.168 176.300 -0.035 0.000 1.054 268 R CA -1.729 54.156 56.100 -0.358 0.000 0.912 268 R CB 0.617 30.715 30.300 -0.337 0.000 1.030 268 R HN 0.113 nan 8.270 nan 0.000 0.455 269 P HA -0.116 nan 4.420 nan 0.000 0.219 269 P C -0.624 176.742 177.300 0.111 0.000 1.150 269 P CA 1.228 64.328 63.100 0.000 0.000 0.814 269 P CB 0.456 32.104 31.700 -0.087 0.000 0.787 270 E N -1.408 118.706 120.200 -0.143 0.000 2.429 270 E HA 0.627 4.976 4.350 -0.000 0.000 0.276 270 E C -1.226 174.875 176.600 -0.830 0.000 0.953 270 E CA -0.933 55.217 56.400 -0.417 0.000 0.787 270 E CB 2.139 31.539 29.700 -0.500 0.000 1.307 270 E HN -0.185 nan 8.360 nan 0.000 0.458 271 L N 2.486 122.961 121.223 -1.246 0.000 2.680 271 L HA 0.391 4.731 4.340 -0.000 0.000 0.260 271 L C -2.045 174.199 176.870 -1.045 0.000 0.975 271 L CA -0.307 53.767 54.840 -1.276 0.000 0.920 271 L CB 0.803 42.057 42.059 -1.341 0.000 1.234 271 L HN 0.820 nan 8.230 nan 0.000 0.429 272 H N 0.076 118.729 119.070 -0.695 0.000 3.005 272 H HA 0.398 4.954 4.556 -0.000 0.000 0.311 272 H C -1.263 174.050 175.328 -0.026 0.000 1.366 272 H CA -0.889 54.973 56.048 -0.309 0.000 1.210 272 H CB 0.667 30.367 29.762 -0.103 0.000 1.894 272 H HN 0.155 nan 8.280 nan 0.000 0.520 273 D N 0.278 120.844 120.400 0.275 0.000 2.366 273 D HA 0.211 4.851 4.640 -0.000 0.000 0.205 273 D C -0.291 176.204 176.300 0.325 0.000 1.022 273 D CA 0.680 54.854 54.000 0.289 0.000 0.868 273 D CB 0.564 41.508 40.800 0.239 0.000 0.953 273 D HN 0.420 nan 8.370 nan 0.000 0.514 274 S N -0.249 115.675 115.700 0.372 0.000 2.550 274 S HA 0.269 4.739 4.470 -0.000 0.000 0.270 274 S C -0.059 174.648 174.600 0.180 0.000 1.145 274 S CA -0.863 57.504 58.200 0.278 0.000 0.852 274 S CB 1.820 65.124 63.200 0.173 0.000 1.119 274 S HN 0.144 nan 8.310 nan 0.000 0.465 275 N N -0.158 118.579 118.700 0.061 0.000 2.143 275 N HA 0.321 5.061 4.740 -0.000 0.000 0.222 275 N C 0.088 175.445 175.510 -0.256 0.000 1.264 275 N CA 0.028 52.977 53.050 -0.167 0.000 0.897 275 N CB 1.072 39.420 38.487 -0.232 0.000 1.092 275 N HN 0.771 nan 8.380 nan 0.000 0.516 276 G N 0.137 108.769 108.800 -0.281 0.000 2.632 276 G HA2 0.480 4.440 3.960 -0.000 0.000 0.292 276 G HA3 0.480 4.440 3.960 -0.000 0.000 0.292 276 G C -2.317 172.155 174.900 -0.714 0.000 1.465 276 G CA -0.827 43.657 45.100 -1.026 0.000 0.824 276 G HN 0.183 nan 8.290 nan 0.000 0.509 277 L N 1.300 122.068 121.223 -0.759 0.000 2.272 277 L HA 0.813 5.153 4.340 -0.000 0.000 0.289 277 L C 0.200 177.003 176.870 -0.111 0.000 1.032 277 L CA -0.633 54.026 54.840 -0.302 0.000 0.810 277 L CB 1.482 43.349 42.059 -0.320 0.000 1.205 277 L HN 0.500 nan 8.230 nan 0.000 0.422 278 S N 5.975 121.862 115.700 0.310 0.000 2.475 278 S HA 0.809 5.279 4.470 -0.000 0.000 0.298 278 S C -0.579 174.308 174.600 0.479 0.000 1.119 278 S CA -0.600 57.979 58.200 0.633 0.000 1.085 278 S CB 0.431 64.182 63.200 0.917 0.000 1.028 278 S HN 0.573 nan 8.310 nan 0.000 0.489 279 I N 3.913 124.732 120.570 0.415 0.000 2.569 279 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 279 I C -0.480 175.763 176.117 0.210 0.000 1.088 279 I CA -0.649 60.783 61.300 0.220 0.000 1.047 279 I CB 2.247 40.214 38.000 -0.056 0.000 1.237 279 I HN 0.722 nan 8.210 nan 0.000 0.421 280 H N 5.480 124.490 119.070 -0.100 0.000 2.661 280 H HA 0.616 5.172 4.556 -0.000 0.000 0.290 280 H C -0.076 175.055 175.328 -0.328 0.000 1.082 280 H CA -0.695 54.986 56.048 -0.611 0.000 1.234 280 H CB 1.038 30.289 29.762 -0.852 0.000 1.387 280 H HN 0.835 nan 8.280 nan 0.000 0.476 281 A N 2.934 125.658 122.820 -0.161 0.000 2.386 281 A HA 0.165 4.485 4.320 -0.000 0.000 0.246 281 A C 1.695 179.139 177.584 -0.234 0.000 1.089 281 A CA 0.235 52.194 52.037 -0.129 0.000 0.790 281 A CB -0.008 18.980 19.000 -0.021 0.000 1.042 281 A HN 0.992 nan 8.150 nan 0.000 0.497 282 G N 0.604 109.320 108.800 -0.140 0.000 2.469 282 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 282 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 282 G C 0.883 175.697 174.900 -0.145 0.000 1.136 282 G CA 1.318 46.327 45.100 -0.151 0.000 0.759 282 G HN 0.986 nan 8.290 nan 0.000 0.562 283 N N -0.090 118.556 118.700 -0.090 0.000 2.370 283 N HA 0.295 5.035 4.740 -0.000 0.000 0.198 283 N C 1.448 176.920 175.510 -0.063 0.000 1.156 283 N CA 0.839 53.855 53.050 -0.056 0.000 0.839 283 N CB 0.066 38.550 38.487 -0.005 0.000 0.989 283 N HN 0.510 nan 8.380 nan 0.000 0.468 284 G N -0.556 108.150 108.800 -0.158 0.000 2.241 284 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 284 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 284 G C -0.189 174.742 174.900 0.051 0.000 0.998 284 G CA 0.166 45.209 45.100 -0.097 0.000 0.621 284 G HN 0.620 nan 8.290 nan 0.000 0.519 285 E N -0.075 120.158 120.200 0.054 0.000 2.392 285 E HA 0.325 4.675 4.350 -0.000 0.000 0.264 285 E C -0.490 176.194 176.600 0.140 0.000 1.024 285 E CA -0.684 55.807 56.400 0.153 0.000 0.903 285 E CB 0.279 30.068 29.700 0.148 0.000 0.963 285 E HN 0.330 nan 8.360 nan 0.000 0.432 286 W N 4.495 125.936 121.300 0.235 0.000 2.390 286 W HA 0.430 5.090 4.660 0.000 0.000 0.312 286 W C -0.310 176.381 176.519 0.287 0.000 1.123 286 W CA -0.339 57.157 57.345 0.252 0.000 1.202 286 W CB 0.815 30.391 29.460 0.194 0.000 1.251 286 W HN 0.341 nan 8.180 nan 0.000 0.511 287 I N 3.145 124.000 120.570 0.475 0.000 2.569 287 I HA 0.374 4.544 4.170 -0.000 0.000 0.296 287 I C -0.899 175.479 176.117 0.435 0.000 1.028 287 I CA -1.037 60.475 61.300 0.353 0.000 1.082 287 I CB 2.008 40.072 38.000 0.106 0.000 1.264 287 I HN 0.427 nan 8.210 nan 0.000 0.429 288 W N 6.833 128.238 121.300 0.176 0.000 2.554 288 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 288 W C -1.194 175.326 176.519 0.002 0.000 1.018 288 W CA -0.820 56.602 57.345 0.127 0.000 1.243 288 W CB 1.791 31.379 29.460 0.213 0.000 1.345 288 W HN 0.480 nan 8.180 nan 0.000 0.441 289 R N 7.521 127.652 120.500 -0.614 0.000 2.287 289 R HA 0.419 4.759 4.340 -0.000 0.000 0.316 289 R C -2.667 173.041 176.300 -0.987 0.000 1.050 289 R CA -1.963 53.743 56.100 -0.656 0.000 0.983 289 R CB 0.613 30.671 30.300 -0.403 0.000 1.140 289 R HN 0.078 nan 8.270 nan 0.000 0.528 290 P HA -0.018 nan 4.420 nan 0.000 0.266 290 P C -0.539 176.308 177.300 -0.756 0.000 1.195 290 P CA 0.117 62.762 63.100 -0.758 0.000 0.768 290 P CB 0.565 32.120 31.700 -0.242 0.000 0.838 291 L N 3.335 124.083 121.223 -0.792 0.000 2.418 291 L HA 0.323 4.663 4.340 -0.000 0.000 0.265 291 L C 0.910 177.146 176.870 -1.056 0.000 1.143 291 L CA -0.174 54.150 54.840 -0.861 0.000 0.809 291 L CB 0.301 41.851 42.059 -0.848 0.000 1.124 291 L HN 0.415 nan 8.230 nan 0.000 0.456 292 N N 0.830 119.130 118.700 -0.665 0.000 2.469 292 N HA 0.263 5.003 4.740 -0.000 0.000 0.286 292 N C -1.172 174.328 175.510 -0.017 0.000 1.275 292 N CA -0.621 52.228 53.050 -0.335 0.000 0.790 292 N CB 1.881 40.232 38.487 -0.226 0.000 1.446 292 N HN 0.558 nan 8.380 nan 0.000 0.501 293 N N 0.991 119.805 118.700 0.191 0.000 2.841 293 N HA 0.225 4.965 4.740 -0.000 0.000 0.257 293 N C -2.598 172.965 175.510 0.087 0.000 1.396 293 N CA -1.287 51.882 53.050 0.198 0.000 0.823 293 N CB 0.973 39.628 38.487 0.279 0.000 1.162 293 N HN 0.285 nan 8.380 nan 0.000 0.503 294 P HA 0.033 nan 4.420 nan 0.000 0.271 294 P C 0.075 177.334 177.300 -0.068 0.000 1.233 294 P CA -0.156 62.933 63.100 -0.019 0.000 0.789 294 P CB 1.217 32.902 31.700 -0.025 0.000 0.951 295 K N -0.149 120.150 120.400 -0.168 0.000 2.366 295 K HA 0.031 4.351 4.320 -0.000 0.000 0.198 295 K C 0.628 176.896 176.600 -0.554 0.000 1.044 295 K CA 1.035 57.101 56.287 -0.368 0.000 0.973 295 K CB -0.128 32.068 32.500 -0.507 0.000 0.767 295 K HN 0.614 nan 8.250 nan 0.000 0.475 296 H N -0.375 118.689 119.070 -0.009 0.000 2.768 296 H HA 0.140 4.696 4.556 -0.000 0.000 0.371 296 H C -0.593 174.722 175.328 -0.021 0.000 1.151 296 H CA -1.556 54.483 56.048 -0.015 0.000 1.165 296 H CB 1.437 31.186 29.762 -0.022 0.000 1.722 296 H HN -0.136 nan 8.280 nan 0.000 0.543 297 L N 2.188 123.476 121.223 0.109 0.000 2.678 297 L HA 0.129 4.469 4.340 -0.000 0.000 0.285 297 L C -0.118 176.762 176.870 0.017 0.000 1.233 297 L CA 0.372 55.238 54.840 0.043 0.000 0.920 297 L CB -0.445 41.633 42.059 0.032 0.000 1.176 297 L HN 0.746 nan 8.230 nan 0.000 0.495 298 A N 5.463 128.273 122.820 -0.017 0.000 2.330 298 A HA 0.726 5.046 4.320 -0.000 0.000 0.313 298 A C -1.081 176.456 177.584 -0.079 0.000 1.124 298 A CA -0.598 51.408 52.037 -0.051 0.000 0.774 298 A CB 1.428 20.386 19.000 -0.070 0.000 1.198 298 A HN 0.506 nan 8.150 nan 0.000 0.465 299 V N 2.408 122.266 119.914 -0.093 0.000 2.409 299 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 299 V C -0.030 175.969 176.094 -0.158 0.000 1.020 299 V CA -0.338 61.893 62.300 -0.116 0.000 0.848 299 V CB 1.579 33.346 31.823 -0.094 0.000 0.990 299 V HN 0.872 nan 8.190 nan 0.000 0.430 300 S N 3.013 118.601 115.700 -0.187 0.000 2.473 300 S HA 0.640 5.110 4.470 -0.000 0.000 0.307 300 S C -0.277 174.141 174.600 -0.304 0.000 1.094 300 S CA -0.584 57.453 58.200 -0.272 0.000 1.070 300 S CB 1.726 64.779 63.200 -0.245 0.000 1.019 300 S HN 0.691 nan 8.310 nan 0.000 0.480 301 S N 2.306 117.747 115.700 -0.431 0.000 2.519 301 S HA 0.558 5.028 4.470 -0.000 0.000 0.309 301 S C -1.150 173.152 174.600 -0.496 0.000 1.100 301 S CA -0.590 57.406 58.200 -0.339 0.000 1.059 301 S CB 0.279 63.336 63.200 -0.239 0.000 1.008 301 S HN 0.557 nan 8.310 nan 0.000 0.478 302 F N 1.896 121.760 119.950 -0.143 0.000 2.291 302 F HA 0.395 4.922 4.527 -0.000 0.000 0.368 302 F C 1.138 176.903 175.800 -0.058 0.000 1.085 302 F CA -0.465 57.483 58.000 -0.087 0.000 1.165 302 F CB 0.600 39.557 39.000 -0.071 0.000 1.429 302 F HN 0.404 nan 8.300 nan 0.000 0.503 306 N N 3.380 122.088 118.700 0.012 0.000 2.699 306 N HA -0.116 4.624 4.740 -0.000 0.000 0.257 306 N C -2.551 172.802 175.510 -0.262 0.000 1.077 306 N CA 0.397 53.363 53.050 -0.140 0.000 0.702 306 N CB -0.634 37.801 38.487 -0.087 0.000 0.886 306 N HN 0.395 nan 8.380 nan 0.000 0.549 307 P HA -0.109 nan 4.420 nan 0.000 0.265 307 P C -0.075 176.969 177.300 -0.426 0.000 1.193 307 P CA 0.516 63.400 63.100 -0.359 0.000 0.765 307 P CB 0.779 32.241 31.700 -0.396 0.000 0.823 308 Q N 1.102 120.687 119.800 -0.358 0.000 2.398 308 Q HA 0.240 4.580 4.340 -0.000 0.000 0.204 308 Q C 0.924 176.794 176.000 -0.217 0.000 0.932 308 Q CA 0.551 56.148 55.803 -0.344 0.000 0.916 308 Q CB 0.330 28.747 28.738 -0.535 0.000 1.024 308 Q HN 0.777 nan 8.270 nan 0.000 0.504 309 G N 0.652 109.316 108.800 -0.227 0.000 2.361 309 G HA2 0.371 4.331 3.960 -0.000 0.000 0.299 309 G HA3 0.371 4.331 3.960 -0.000 0.000 0.299 309 G C -1.786 172.745 174.900 -0.616 0.000 1.544 309 G CA -0.813 44.034 45.100 -0.423 0.000 0.860 309 G HN 0.143 nan 8.290 nan 0.000 0.610 310 F N -1.109 118.000 119.950 -1.400 0.000 2.719 310 F HA 0.914 5.440 4.527 -0.000 0.000 0.309 310 F C -0.162 175.056 175.800 -0.970 0.000 1.138 310 F CA -0.484 56.938 58.000 -0.964 0.000 0.943 310 F CB 1.476 40.221 39.000 -0.426 0.000 1.304 310 F HN 1.602 nan 8.300 nan 0.000 0.445 311 G N 1.361 110.048 108.800 -0.188 0.000 2.579 311 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 311 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 311 G C -2.495 172.522 174.900 0.194 0.000 1.484 311 G CA -1.112 43.968 45.100 -0.034 0.000 0.813 311 G HN 0.885 nan 8.290 nan 0.000 0.515 312 L N 1.149 122.453 121.223 0.136 0.000 2.260 312 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 312 L C -0.483 176.505 176.870 0.197 0.000 1.057 312 L CA -0.664 54.256 54.840 0.133 0.000 0.811 312 L CB 0.984 43.097 42.059 0.090 0.000 1.184 312 L HN 0.220 nan 8.230 nan 0.000 0.429 313 L N 3.289 124.685 121.223 0.288 0.000 2.334 313 L HA 0.405 4.745 4.340 -0.000 0.000 0.270 313 L C 0.014 177.074 176.870 0.317 0.000 1.018 313 L CA -0.241 54.790 54.840 0.317 0.000 0.811 313 L CB 1.435 43.730 42.059 0.393 0.000 1.271 313 L HN 0.450 nan 8.230 nan 0.000 0.443 314 Q N 1.553 121.505 119.800 0.253 0.000 2.700 314 Q HA 0.372 4.712 4.340 -0.000 0.000 0.249 314 Q C -1.073 175.064 176.000 0.228 0.000 1.033 314 Q CA -0.142 55.835 55.803 0.290 0.000 0.804 314 Q CB 0.401 29.297 28.738 0.263 0.000 1.164 314 Q HN 0.368 nan 8.270 nan 0.000 0.500 315 R N 1.231 121.860 120.500 0.214 0.000 2.265 315 R HA 0.645 4.985 4.340 -0.000 0.000 0.314 315 R C -0.312 176.090 176.300 0.169 0.000 1.053 315 R CA 0.271 56.415 56.100 0.074 0.000 0.931 315 R CB 1.113 31.344 30.300 -0.115 0.000 1.024 315 R HN 0.786 nan 8.270 nan 0.000 0.457 316 G N 3.000 111.887 108.800 0.145 0.000 2.826 316 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.623 316 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.623 316 G C -0.033 175.034 174.900 0.278 0.000 1.127 316 G CA -0.797 44.410 45.100 0.177 0.000 1.165 316 G HN 0.703 nan 8.290 nan 0.000 0.504 317 R N 0.439 121.077 120.500 0.230 0.000 2.546 317 R HA 0.175 4.514 4.340 -0.000 0.000 0.320 317 R C 0.302 176.768 176.300 0.277 0.000 1.021 317 R CA -0.328 55.939 56.100 0.278 0.000 1.088 317 R CB 0.796 31.198 30.300 0.171 0.000 1.278 317 R HN 0.532 nan 8.270 nan 0.000 0.557 318 D N 0.381 120.924 120.400 0.238 0.000 2.390 318 D HA -0.057 4.583 4.640 -0.000 0.000 0.249 318 D C 0.698 177.186 176.300 0.313 0.000 1.144 318 D CA -0.173 53.961 54.000 0.223 0.000 0.880 318 D CB 0.583 41.469 40.800 0.144 0.000 1.182 318 D HN 0.045 nan 8.370 nan 0.000 0.451 319 F N 2.828 122.892 119.950 0.190 0.000 2.250 319 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 319 F C 2.304 178.233 175.800 0.216 0.000 1.077 319 F CA 1.636 59.775 58.000 0.232 0.000 1.348 319 F CB -0.034 39.052 39.000 0.143 0.000 1.040 319 F HN 0.476 nan 8.300 nan 0.000 0.509 320 S N 0.231 115.996 115.700 0.109 0.000 2.500 320 S HA -0.160 4.310 4.470 -0.000 0.000 0.239 320 S C 1.824 176.338 174.600 -0.143 0.000 0.989 320 S CA 0.699 58.887 58.200 -0.020 0.000 0.951 320 S CB -0.661 62.575 63.200 0.059 0.000 0.759 320 S HN 0.539 nan 8.310 nan 0.000 0.523 321 R N -0.437 119.943 120.500 -0.200 0.000 2.193 321 R HA 0.164 4.504 4.340 -0.000 0.000 0.213 321 R C 1.111 176.949 176.300 -0.770 0.000 1.055 321 R CA 1.206 57.020 56.100 -0.478 0.000 0.995 321 R CB -0.258 29.650 30.300 -0.652 0.000 0.893 321 R HN 0.548 nan 8.270 nan 0.000 0.459 322 F N -0.540 119.230 119.950 -0.299 0.000 2.537 322 F HA 0.169 4.696 4.527 -0.000 0.000 0.277 322 F C 0.963 176.489 175.800 -0.457 0.000 1.013 322 F CA -0.256 57.533 58.000 -0.350 0.000 1.332 322 F CB 0.175 39.032 39.000 -0.238 0.000 1.108 322 F HN -0.177 nan 8.300 nan 0.000 0.679 323 E N 0.373 120.146 120.200 -0.712 0.000 3.916 323 E HA -0.243 4.107 4.350 -0.000 0.000 0.331 323 E C -0.356 176.212 176.600 -0.055 0.000 0.729 323 E CA 0.844 56.884 56.400 -0.600 0.000 1.222 323 E CB -1.495 28.157 29.700 -0.080 0.000 1.633 323 E HN 0.280 nan 8.360 nan 0.000 0.437 324 D N 0.224 120.618 120.400 -0.009 0.000 2.380 324 D HA 0.139 4.779 4.640 -0.000 0.000 0.230 324 D C 1.319 177.866 176.300 0.412 0.000 1.154 324 D CA -0.163 54.003 54.000 0.276 0.000 0.859 324 D CB 0.410 41.343 40.800 0.222 0.000 1.045 324 D HN 0.236 nan 8.370 nan 0.000 0.495 325 L N 2.836 124.317 121.223 0.431 0.000 2.313 325 L HA -0.052 4.288 4.340 -0.000 0.000 0.214 325 L C 1.621 178.566 176.870 0.127 0.000 1.119 325 L CA 0.587 55.597 54.840 0.283 0.000 0.809 325 L CB 0.128 42.302 42.059 0.193 0.000 0.933 325 L HN 0.350 nan 8.230 nan 0.000 0.449 326 D N -0.229 120.234 120.400 0.104 0.000 2.197 326 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 326 D C 1.270 177.545 176.300 -0.042 0.000 0.963 326 D CA 1.002 55.023 54.000 0.036 0.000 0.864 326 D CB 0.146 40.977 40.800 0.052 0.000 1.009 326 D HN 0.307 nan 8.370 nan 0.000 0.479 327 D N 0.428 120.750 120.400 -0.130 0.000 2.327 327 D HA -0.008 4.631 4.640 -0.000 0.000 0.205 327 D C 0.346 176.364 176.300 -0.469 0.000 0.989 327 D CA 0.125 53.901 54.000 -0.374 0.000 0.873 327 D CB 0.362 40.745 40.800 -0.696 0.000 0.955 327 D HN -0.080 nan 8.370 nan 0.000 0.515 328 R N 0.660 120.997 120.500 -0.271 0.000 3.251 328 R HA -0.218 4.122 4.340 -0.000 0.000 0.249 328 R C 0.346 176.450 176.300 -0.326 0.000 0.949 328 R CA 0.106 56.113 56.100 -0.155 0.000 0.645 328 R CB -3.029 27.229 30.300 -0.071 0.000 1.065 328 R HN 0.445 nan 8.270 nan 0.000 0.452 329 Y N 0.401 120.486 120.300 -0.359 0.000 2.298 329 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 329 Y C 2.264 177.655 175.900 -0.848 0.000 1.164 329 Y CA 1.611 59.325 58.100 -0.643 0.000 1.229 329 Y CB -0.097 37.791 38.460 -0.952 0.000 0.977 329 Y HN 0.399 nan 8.280 nan 0.000 0.538 330 D N 0.270 120.235 120.400 -0.724 0.000 2.309 330 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 330 D C 1.252 177.502 176.300 -0.084 0.000 0.968 330 D CA 1.076 54.869 54.000 -0.345 0.000 0.882 330 D CB -0.399 40.450 40.800 0.082 0.000 0.918 330 D HN 0.421 nan 8.370 nan 0.000 0.503 331 L N -0.416 120.754 121.223 -0.089 0.000 2.728 331 L HA 0.225 4.565 4.340 -0.000 0.000 0.238 331 L C 0.721 177.580 176.870 -0.019 0.000 1.143 331 L CA -0.361 54.460 54.840 -0.032 0.000 0.937 331 L CB 0.220 42.258 42.059 -0.036 0.000 1.225 331 L HN -0.256 nan 8.230 nan 0.000 0.507 332 R N 2.296 122.783 120.500 -0.021 0.000 2.308 332 R HA 0.253 4.593 4.340 -0.000 0.000 0.305 332 R C -2.217 174.147 176.300 0.106 0.000 1.053 332 R CA -1.806 54.324 56.100 0.049 0.000 0.957 332 R CB 0.309 30.650 30.300 0.068 0.000 1.022 332 R HN -0.126 nan 8.270 nan 0.000 0.461 333 P HA -0.043 nan 4.420 nan 0.000 0.268 333 P C -0.612 176.807 177.300 0.198 0.000 1.208 333 P CA 0.099 63.319 63.100 0.199 0.000 0.777 333 P CB 0.850 32.739 31.700 0.315 0.000 0.875 334 S N 0.456 116.250 115.700 0.157 0.000 2.617 334 S HA 0.639 5.109 4.470 -0.000 0.000 0.283 334 S C -0.089 174.547 174.600 0.061 0.000 1.189 334 S CA -0.409 57.870 58.200 0.133 0.000 1.036 334 S CB 1.062 64.330 63.200 0.113 0.000 1.014 334 S HN 0.663 nan 8.310 nan 0.000 0.522 335 A N 2.714 125.533 122.820 -0.001 0.000 2.335 335 A HA 0.618 4.938 4.320 -0.000 0.000 0.304 335 A C -1.383 176.155 177.584 -0.077 0.000 1.118 335 A CA -0.597 51.287 52.037 -0.256 0.000 0.757 335 A CB 0.885 19.643 19.000 -0.404 0.000 1.188 335 A HN 0.855 nan 8.150 nan 0.000 0.460 336 W N 4.437 125.566 121.300 -0.285 0.000 2.600 336 W HA 0.558 5.218 4.660 -0.000 0.000 0.325 336 W C -2.029 174.326 176.519 -0.273 0.000 1.034 336 W CA -0.493 56.720 57.345 -0.221 0.000 1.226 336 W CB 1.779 31.174 29.460 -0.109 0.000 1.379 336 W HN 0.435 nan 8.180 nan 0.000 0.466 337 V N 5.666 124.970 119.914 -1.017 0.000 2.407 337 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 337 V C 0.128 175.699 176.094 -0.872 0.000 1.037 337 V CA 0.036 61.831 62.300 -0.842 0.000 0.900 337 V CB 1.580 32.680 31.823 -1.205 0.000 0.983 337 V HN 0.477 nan 8.190 nan 0.000 0.459 338 T N 7.943 122.308 114.554 -0.315 0.000 2.842 338 T HA 0.379 4.729 4.350 -0.000 0.000 0.308 338 T C -2.631 171.952 174.700 -0.194 0.000 1.041 338 T CA -1.172 60.812 62.100 -0.193 0.000 0.964 338 T CB 1.551 70.476 68.868 0.095 0.000 0.972 338 T HN 0.383 nan 8.240 nan 0.000 0.460 339 P HA 0.212 nan 4.420 nan 0.000 0.271 339 P C -0.479 176.638 177.300 -0.305 0.000 1.218 339 P CA -0.435 62.237 63.100 -0.714 0.000 0.780 339 P CB 0.578 31.216 31.700 -1.771 0.000 0.901 340 K N 2.571 122.942 120.400 -0.050 0.000 2.347 340 K HA 0.597 4.917 4.320 -0.000 0.000 0.262 340 K C 0.237 176.862 176.600 0.041 0.000 1.052 340 K CA -0.353 55.945 56.287 0.019 0.000 0.946 340 K CB 0.783 33.344 32.500 0.102 0.000 1.220 340 K HN 0.826 nan 8.250 nan 0.000 0.450 341 G N 2.283 111.055 108.800 -0.047 0.000 2.498 341 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.651 341 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.651 341 G C -1.328 173.536 174.900 -0.060 0.000 1.284 341 G CA -1.038 44.061 45.100 -0.002 0.000 0.950 341 G HN 0.537 nan 8.290 nan 0.000 0.511 342 E N -0.125 120.090 120.200 0.026 0.000 2.115 342 E HA 0.334 4.684 4.350 -0.000 0.000 0.282 342 E C -0.048 176.674 176.600 0.203 0.000 0.987 342 E CA -0.702 55.711 56.400 0.021 0.000 0.797 342 E CB 0.961 30.669 29.700 0.014 0.000 1.086 342 E HN 0.447 nan 8.360 nan 0.000 0.397 343 W N 2.693 123.892 121.300 -0.169 0.000 3.139 343 W HA 0.177 4.836 4.660 -0.000 0.000 0.260 343 W C 1.208 177.756 176.519 0.048 0.000 1.312 343 W CA 0.644 57.904 57.345 -0.142 0.000 1.606 343 W CB -0.465 28.689 29.460 -0.511 0.000 1.118 343 W HN 0.879 nan 8.180 nan 0.000 0.675 344 G N 0.906 109.846 108.800 0.235 0.000 2.553 344 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 344 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 344 G C -0.054 175.079 174.900 0.388 0.000 1.277 344 G CA -0.559 44.692 45.100 0.250 0.000 0.910 344 G HN 0.017 nan 8.290 nan 0.000 0.576 345 K N 1.208 121.803 120.400 0.325 0.000 2.234 345 K HA 0.573 4.893 4.320 -0.000 0.000 0.282 345 K C 0.642 177.402 176.600 0.267 0.000 1.039 345 K CA 0.464 56.925 56.287 0.290 0.000 0.928 345 K CB 1.145 33.727 32.500 0.137 0.000 1.039 345 K HN 1.381 nan 8.250 nan 0.000 0.470 346 G N 0.574 109.444 108.800 0.117 0.000 2.393 346 G HA2 0.235 4.195 3.960 -0.000 0.000 0.264 346 G HA3 0.235 4.195 3.960 -0.000 0.000 0.264 346 G C -1.462 173.084 174.900 -0.591 0.000 1.221 346 G CA -0.514 44.292 45.100 -0.490 0.000 0.912 346 G HN 0.409 nan 8.290 nan 0.000 0.483 347 S N -1.315 113.787 115.700 -0.996 0.000 2.536 347 S HA 0.560 5.030 4.470 -0.000 0.000 0.271 347 S C -0.832 173.531 174.600 -0.394 0.000 1.134 347 S CA -0.406 57.517 58.200 -0.461 0.000 0.897 347 S CB 1.983 65.017 63.200 -0.276 0.000 1.094 347 S HN 0.847 nan 8.310 nan 0.000 0.473 348 V N 2.924 122.799 119.914 -0.064 0.000 2.389 348 V HA 0.313 4.433 4.120 -0.000 0.000 0.264 348 V C 0.342 176.328 176.094 -0.180 0.000 1.049 348 V CA -0.041 62.144 62.300 -0.191 0.000 0.932 348 V CB 0.780 32.469 31.823 -0.224 0.000 1.011 348 V HN 0.816 nan 8.190 nan 0.000 0.475 349 E N 3.845 123.809 120.200 -0.393 0.000 2.191 349 E HA 0.610 4.960 4.350 -0.000 0.000 0.274 349 E C -1.366 174.911 176.600 -0.539 0.000 0.948 349 E CA -0.859 55.294 56.400 -0.412 0.000 0.802 349 E CB 1.885 31.315 29.700 -0.449 0.000 1.137 349 E HN 0.516 nan 8.360 nan 0.000 0.397 350 L N 4.570 125.610 121.223 -0.306 0.000 2.356 350 L HA 0.469 4.809 4.340 -0.000 0.000 0.277 350 L C -1.713 175.023 176.870 -0.222 0.000 0.996 350 L CA -0.701 53.980 54.840 -0.265 0.000 0.822 350 L CB 1.805 43.783 42.059 -0.135 0.000 1.256 350 L HN 0.329 nan 8.230 nan 0.000 0.413 351 V N 4.517 124.314 119.914 -0.196 0.000 2.409 351 V HA 0.514 4.634 4.120 -0.000 0.000 0.291 351 V C -0.544 175.506 176.094 -0.073 0.000 1.020 351 V CA -0.586 61.649 62.300 -0.108 0.000 0.848 351 V CB 1.607 33.403 31.823 -0.046 0.000 0.990 351 V HN 0.771 nan 8.190 nan 0.000 0.430 352 E N 5.041 125.201 120.200 -0.066 0.000 2.165 352 E HA 0.607 4.956 4.350 -0.000 0.000 0.266 352 E C -1.161 175.433 176.600 -0.010 0.000 0.889 352 E CA -0.452 55.920 56.400 -0.046 0.000 0.756 352 E CB 2.443 32.091 29.700 -0.087 0.000 1.131 352 E HN 0.563 nan 8.360 nan 0.000 0.411 353 I N 4.222 124.803 120.570 0.018 0.000 2.377 353 I HA 0.305 4.475 4.170 -0.000 0.000 0.293 353 I C -2.301 173.837 176.117 0.034 0.000 0.987 353 I CA -2.646 58.672 61.300 0.030 0.000 1.185 353 I CB 1.547 39.574 38.000 0.044 0.000 1.341 353 I HN 0.207 nan 8.210 nan 0.000 0.455 354 P HA 0.073 nan 4.420 nan 0.000 0.267 354 P C -0.556 176.758 177.300 0.023 0.000 1.205 354 P CA 0.157 63.265 63.100 0.013 0.000 0.765 354 P CB 0.662 32.353 31.700 -0.015 0.000 0.828 355 T N 1.755 116.327 114.554 0.031 0.000 2.932 355 T HA 0.326 4.676 4.350 -0.000 0.000 0.318 355 T C 0.255 174.975 174.700 0.033 0.000 1.265 355 T CA -0.573 61.546 62.100 0.031 0.000 1.036 355 T CB 0.721 69.612 68.868 0.039 0.000 1.209 355 T HN 0.251 nan 8.240 nan 0.000 0.484 356 N N 1.417 120.133 118.700 0.027 0.000 2.197 356 N HA 0.226 4.966 4.740 -0.000 0.000 0.201 356 N C -0.867 174.665 175.510 0.038 0.000 1.148 356 N CA -0.184 52.885 53.050 0.031 0.000 0.883 356 N CB 0.663 39.162 38.487 0.021 0.000 1.012 356 N HN 0.467 nan 8.380 nan 0.000 0.507 357 D N -0.300 120.118 120.400 0.031 0.000 2.527 357 D HA 0.063 4.703 4.640 -0.000 0.000 0.233 357 D C 0.302 176.618 176.300 0.026 0.000 1.063 357 D CA -0.481 53.538 54.000 0.032 0.000 0.880 357 D CB 1.388 42.202 40.800 0.024 0.000 1.457 357 D HN 0.013 nan 8.370 nan 0.000 0.475 358 E N 0.512 120.728 120.200 0.028 0.000 2.489 358 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 358 E C 1.064 177.696 176.600 0.054 0.000 1.057 358 E CA 0.558 56.973 56.400 0.025 0.000 0.866 358 E CB -0.408 29.305 29.700 0.022 0.000 0.916 358 E HN 0.521 nan 8.360 nan 0.000 0.500 359 T N 0.111 114.691 114.554 0.043 0.000 2.962 359 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 359 T C 0.835 175.552 174.700 0.028 0.000 1.088 359 T CA 0.638 62.761 62.100 0.038 0.000 1.127 359 T CB -0.538 68.341 68.868 0.017 0.000 0.883 359 T HN 0.272 nan 8.240 nan 0.000 0.493 360 N N 1.160 119.874 118.700 0.024 0.000 2.314 360 N HA 0.215 4.955 4.740 -0.000 0.000 0.294 360 N C -1.892 173.643 175.510 0.042 0.000 1.029 360 N CA -0.690 52.369 53.050 0.015 0.000 0.845 360 N CB 1.718 40.199 38.487 -0.010 0.000 1.321 360 N HN -0.058 nan 8.380 nan 0.000 0.481 361 D N 0.776 121.210 120.400 0.057 0.000 2.455 361 D HA -0.006 4.634 4.640 -0.000 0.000 0.241 361 D C 0.793 177.145 176.300 0.086 0.000 1.138 361 D CA 0.436 54.490 54.000 0.090 0.000 0.877 361 D CB 0.638 41.513 40.800 0.125 0.000 1.187 361 D HN 0.823 nan 8.370 nan 0.000 0.451 362 N N 0.917 119.672 118.700 0.092 0.000 2.194 362 N HA 0.113 4.853 4.740 -0.000 0.000 0.231 362 N C -0.647 174.907 175.510 0.074 0.000 1.247 362 N CA -0.334 52.765 53.050 0.081 0.000 0.884 362 N CB 0.607 39.141 38.487 0.078 0.000 1.146 362 N HN 0.083 nan 8.380 nan 0.000 0.516 363 I N 1.745 122.363 120.570 0.080 0.000 2.498 363 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 363 I C -0.661 175.485 176.117 0.049 0.000 1.032 363 I CA -1.075 60.252 61.300 0.045 0.000 1.073 363 I CB 1.707 39.733 38.000 0.043 0.000 1.251 363 I HN -0.148 nan 8.210 nan 0.000 0.426 364 V N 4.244 124.163 119.914 0.008 0.000 2.789 364 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 364 V C -0.167 175.852 176.094 -0.125 0.000 1.073 364 V CA -0.616 61.696 62.300 0.020 0.000 0.921 364 V CB 2.055 33.942 31.823 0.108 0.000 1.009 364 V HN 0.918 nan 8.190 nan 0.000 0.426 365 A N 3.840 126.597 122.820 -0.105 0.000 2.515 365 A HA 1.069 5.389 4.320 -0.000 0.000 0.298 365 A C -1.474 176.009 177.584 -0.168 0.000 1.059 365 A CA -0.571 51.292 52.037 -0.290 0.000 0.698 365 A CB 2.010 20.950 19.000 -0.099 0.000 1.289 365 A HN 1.713 nan 8.150 nan 0.000 0.404 366 Y N -1.902 118.278 120.300 -0.199 0.000 2.851 366 Y HA 0.606 5.156 4.550 -0.000 0.000 0.359 366 Y C -1.351 174.341 175.900 -0.346 0.000 1.231 366 Y CA -1.915 56.081 58.100 -0.173 0.000 1.106 366 Y CB 0.569 38.983 38.460 -0.077 0.000 1.409 366 Y HN 0.926 nan 8.280 nan 0.000 0.454 367 W N 2.549 123.839 121.300 -0.016 0.000 2.391 367 W HA 0.628 5.288 4.660 -0.000 0.000 0.311 367 W C -1.528 175.019 176.519 0.048 0.000 1.087 367 W CA -0.423 56.908 57.345 -0.023 0.000 1.209 367 W CB 2.041 31.640 29.460 0.231 0.000 1.273 367 W HN 0.836 nan 8.180 nan 0.000 0.482 368 T N 7.993 122.095 114.554 -0.754 0.000 2.809 368 T HA 0.450 4.800 4.350 -0.000 0.000 0.284 368 T C -2.613 171.527 174.700 -0.935 0.000 0.992 368 T CA -2.024 59.702 62.100 -0.623 0.000 0.957 368 T CB 1.678 70.378 68.868 -0.280 0.000 0.942 368 T HN 0.188 nan 8.240 nan 0.000 0.439 369 P HA 0.337 nan 4.420 nan 0.000 0.275 369 P C 0.056 177.231 177.300 -0.207 0.000 1.228 369 P CA -0.223 62.716 63.100 -0.269 0.000 0.786 369 P CB 0.711 32.447 31.700 0.059 0.000 0.927 370 D N 0.196 120.517 120.400 -0.132 0.000 2.117 370 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 370 D C 0.396 176.659 176.300 -0.061 0.000 0.987 370 D CA 1.532 55.474 54.000 -0.097 0.000 0.829 370 D CB 0.252 41.023 40.800 -0.049 0.000 0.961 370 D HN 0.470 nan 8.370 nan 0.000 0.460 371 Q N -0.170 119.616 119.800 -0.023 0.000 2.394 371 Q HA 0.582 4.922 4.340 -0.000 0.000 0.273 371 Q C -1.023 174.975 176.000 -0.004 0.000 1.089 371 Q CA -0.626 55.167 55.803 -0.016 0.000 0.812 371 Q CB 2.838 31.574 28.738 -0.002 0.000 1.353 371 Q HN 0.077 nan 8.270 nan 0.000 0.438 372 L N 2.095 123.310 121.223 -0.013 0.000 2.322 372 L HA 0.653 4.993 4.340 -0.000 0.000 0.269 372 L C -1.933 174.933 176.870 -0.006 0.000 1.012 372 L CA -1.869 52.967 54.840 -0.006 0.000 0.815 372 L CB 1.328 43.375 42.059 -0.019 0.000 1.295 372 L HN 0.517 nan 8.230 nan 0.000 0.438 373 P HA 0.231 nan 4.420 nan 0.000 0.279 373 P C -0.926 176.373 177.300 -0.000 0.000 1.276 373 P CA -0.654 62.442 63.100 -0.006 0.000 0.801 373 P CB 0.775 32.467 31.700 -0.013 0.000 1.127 374 E N 0.523 120.725 120.200 0.003 0.000 2.415 374 E HA 0.132 4.482 4.350 -0.000 0.000 0.262 374 E C -1.952 174.660 176.600 0.020 0.000 1.038 374 E CA -1.278 55.127 56.400 0.008 0.000 0.921 374 E CB -0.740 28.965 29.700 0.008 0.000 0.950 374 E HN 0.305 nan 8.360 nan 0.000 0.438 375 P HA -0.050 nan 4.420 nan 0.000 0.264 375 P C 0.727 178.059 177.300 0.054 0.000 1.179 375 P CA 1.290 64.412 63.100 0.037 0.000 0.763 375 P CB 0.398 32.113 31.700 0.025 0.000 0.806 376 G N 1.051 109.908 108.800 0.094 0.000 2.241 376 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 376 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 376 G C 0.362 175.360 174.900 0.164 0.000 0.998 376 G CA -0.185 44.982 45.100 0.111 0.000 0.621 376 G HN 0.630 nan 8.290 nan 0.000 0.519 377 K N 1.796 122.266 120.400 0.117 0.000 2.298 377 K HA 0.355 4.675 4.320 -0.000 0.000 0.280 377 K C 0.671 177.325 176.600 0.089 0.000 1.032 377 K CA -0.167 56.175 56.287 0.091 0.000 0.958 377 K CB 0.936 33.456 32.500 0.032 0.000 0.978 377 K HN 0.580 nan 8.250 nan 0.000 0.472 381 F N 1.420 121.304 119.950 -0.111 0.000 2.518 381 F HA 0.460 4.987 4.527 -0.000 0.000 0.323 381 F C 0.162 176.076 175.800 0.190 0.000 1.129 381 F CA -0.512 57.473 58.000 -0.026 0.000 0.920 381 F CB 2.042 40.957 39.000 -0.142 0.000 1.160 381 F HN -0.011 nan 8.300 nan 0.000 0.440 382 K N 4.085 124.801 120.400 0.527 0.000 2.345 382 K HA 0.673 4.993 4.320 -0.000 0.000 0.255 382 K C -1.559 175.390 176.600 0.582 0.000 0.934 382 K CA -0.928 55.580 56.287 0.368 0.000 0.801 382 K CB 2.390 35.007 32.500 0.195 0.000 1.137 382 K HN 0.645 nan 8.250 nan 0.000 0.424 383 Y N -2.156 118.321 120.300 0.294 0.000 2.741 383 Y HA 0.494 5.044 4.550 -0.000 0.000 0.339 383 Y C -1.086 174.919 175.900 0.174 0.000 1.226 383 Y CA -1.330 56.899 58.100 0.216 0.000 1.072 383 Y CB 1.034 39.677 38.460 0.305 0.000 1.331 383 Y HN 0.505 nan 8.280 nan 0.000 0.453 384 T N 0.106 114.813 114.554 0.256 0.000 2.887 384 T HA 0.827 5.177 4.350 -0.000 0.000 0.288 384 T C -0.992 173.858 174.700 0.249 0.000 1.021 384 T CA -0.700 61.516 62.100 0.194 0.000 1.000 384 T CB 1.570 70.529 68.868 0.151 0.000 1.034 384 T HN 0.733 nan 8.240 nan 0.000 0.467 385 I N 2.141 122.862 120.570 0.251 0.000 2.389 385 I HA 0.351 4.521 4.170 -0.000 0.000 0.288 385 I C -0.157 176.008 176.117 0.080 0.000 0.999 385 I CA -0.822 60.553 61.300 0.126 0.000 1.129 385 I CB 2.077 40.195 38.000 0.196 0.000 1.288 385 I HN 0.648 nan 8.210 nan 0.000 0.444 386 T N 6.153 120.699 114.554 -0.012 0.000 2.743 386 T HA 0.475 4.825 4.350 -0.000 0.000 0.292 386 T C -0.478 174.158 174.700 -0.107 0.000 0.972 386 T CA -0.221 61.915 62.100 0.061 0.000 0.967 386 T CB 0.247 69.193 68.868 0.131 0.000 0.926 386 T HN 0.126 nan 8.240 nan 0.000 0.459 387 F N 2.555 122.581 119.950 0.128 0.000 2.334 387 F HA 0.572 5.098 4.527 -0.000 0.000 0.367 387 F C 0.902 176.751 175.800 0.081 0.000 1.115 387 F CA -0.427 57.639 58.000 0.110 0.000 1.116 387 F CB 1.215 40.279 39.000 0.107 0.000 1.230 387 F HN 0.456 nan 8.300 nan 0.000 0.484 388 S N 2.697 118.498 115.700 0.167 0.000 2.661 388 S HA 0.615 5.085 4.470 -0.000 0.000 0.285 388 S C 0.289 174.936 174.600 0.077 0.000 1.138 388 S CA -0.730 57.531 58.200 0.102 0.000 0.855 388 S CB 1.625 64.853 63.200 0.046 0.000 1.136 388 S HN 0.722 nan 8.310 nan 0.000 0.484 389 R N 0.258 120.784 120.500 0.045 0.000 2.535 389 R HA 0.263 4.602 4.340 -0.000 0.000 0.323 389 R C -0.938 175.359 176.300 -0.005 0.000 0.979 389 R CA -0.054 56.066 56.100 0.033 0.000 1.120 389 R CB 0.426 30.749 30.300 0.039 0.000 1.306 389 R HN 0.522 nan 8.270 nan 0.000 0.540 390 D N 1.121 121.501 120.400 -0.033 0.000 2.622 390 D HA 0.066 4.705 4.640 -0.000 0.000 0.262 390 D C 0.228 176.429 176.300 -0.165 0.000 1.189 390 D CA -0.034 53.918 54.000 -0.079 0.000 0.985 390 D CB 1.527 42.290 40.800 -0.061 0.000 0.994 390 D HN -0.046 nan 8.370 nan 0.000 0.513 391 E N 0.949 121.021 120.200 -0.214 0.000 2.118 391 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 391 E C 1.777 178.004 176.600 -0.621 0.000 0.992 391 E CA 1.051 57.229 56.400 -0.370 0.000 0.804 391 E CB 0.050 29.513 29.700 -0.395 0.000 0.741 391 E HN 0.517 nan 8.360 nan 0.000 0.458 392 D N 0.476 120.493 120.400 -0.639 0.000 2.182 392 D HA -0.209 4.431 4.640 -0.000 0.000 0.201 392 D C 1.165 177.199 176.300 -0.444 0.000 0.986 392 D CA 0.953 54.477 54.000 -0.793 0.000 0.847 392 D CB -0.057 40.573 40.800 -0.282 0.000 0.942 392 D HN 0.034 nan 8.370 nan 0.000 0.467 393 K N 0.140 120.361 120.400 -0.297 0.000 2.486 393 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 393 K C 1.786 178.214 176.600 -0.288 0.000 1.033 393 K CA 0.033 56.191 56.287 -0.216 0.000 1.004 393 K CB 0.127 32.546 32.500 -0.135 0.000 0.798 393 K HN 0.364 nan 8.250 nan 0.000 0.495 394 L N -0.108 120.877 121.223 -0.397 0.000 2.685 394 L HA 0.148 4.488 4.340 -0.000 0.000 0.233 394 L C 0.015 176.502 176.870 -0.639 0.000 1.173 394 L CA -0.154 54.353 54.840 -0.556 0.000 0.961 394 L CB -0.187 41.572 42.059 -0.499 0.000 1.217 394 L HN 0.078 nan 8.230 nan 0.000 0.478 395 H N -0.479 118.179 119.070 -0.687 0.000 2.895 395 H HA 0.621 5.177 4.556 -0.000 0.000 0.373 395 H C -0.356 174.559 175.328 -0.689 0.000 1.174 395 H CA -0.552 54.938 56.048 -0.930 0.000 1.144 395 H CB 1.709 30.944 29.762 -0.879 0.000 1.793 395 H HN 0.032 nan 8.280 nan 0.000 0.551 396 A N 4.162 126.251 122.820 -1.217 0.000 2.488 396 A HA 0.190 4.510 4.320 -0.000 0.000 0.249 396 A C -1.551 175.912 177.584 -0.202 0.000 1.083 396 A CA -0.714 51.023 52.037 -0.500 0.000 0.768 396 A CB -0.071 18.686 19.000 -0.405 0.000 1.017 396 A HN 0.763 nan 8.150 nan 0.000 0.496 397 P HA -0.154 nan 4.420 nan 0.000 0.218 397 P C 0.260 177.573 177.300 0.021 0.000 1.149 397 P CA 1.482 64.603 63.100 0.035 0.000 0.817 397 P CB -0.021 31.692 31.700 0.022 0.000 0.785 398 D N -1.310 119.086 120.400 -0.006 0.000 2.460 398 D HA 0.023 4.663 4.640 -0.000 0.000 0.229 398 D C 0.010 176.304 176.300 -0.009 0.000 1.170 398 D CA -0.457 53.540 54.000 -0.004 0.000 0.827 398 D CB -1.053 39.753 40.800 0.010 0.000 0.973 398 D HN 0.080 nan 8.370 nan 0.000 0.496 399 N N 0.590 119.280 118.700 -0.017 0.000 2.533 399 N HA 0.357 5.097 4.740 -0.000 0.000 0.289 399 N C -1.103 174.454 175.510 0.079 0.000 1.103 399 N CA -0.418 52.637 53.050 0.009 0.000 0.877 399 N CB 1.848 40.260 38.487 -0.126 0.000 1.419 399 N HN 0.088 nan 8.380 nan 0.000 0.517 400 A N 2.776 125.590 122.820 -0.011 0.000 2.445 400 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 400 A C -0.478 177.088 177.584 -0.030 0.000 1.075 400 A CA -0.023 51.923 52.037 -0.152 0.000 0.777 400 A CB -0.113 18.825 19.000 -0.104 0.000 1.013 400 A HN 0.704 nan 8.150 nan 0.000 0.493 401 W N 0.559 121.740 121.300 -0.197 0.000 2.820 401 W HA 0.613 5.273 4.660 -0.000 0.000 0.350 401 W C -1.270 174.994 176.519 -0.424 0.000 1.116 401 W CA -1.341 55.745 57.345 -0.431 0.000 1.146 401 W CB 0.393 29.297 29.460 -0.928 0.000 1.433 401 W HN 0.378 nan 8.180 nan 0.000 0.561 402 V N 3.031 122.720 119.914 -0.376 0.000 2.405 402 V HA -0.036 4.084 4.120 -0.000 0.000 0.264 402 V C 1.015 176.938 176.094 -0.285 0.000 1.048 402 V CA 0.028 61.975 62.300 -0.588 0.000 0.966 402 V CB 0.737 32.265 31.823 -0.491 0.000 1.015 402 V HN 0.813 nan 8.190 nan 0.000 0.477 403 Q N 4.052 123.741 119.800 -0.185 0.000 2.137 403 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 403 Q C 0.612 176.607 176.000 -0.009 0.000 0.960 403 Q CA 1.385 57.175 55.803 -0.022 0.000 0.847 403 Q CB 0.291 29.019 28.738 -0.015 0.000 0.915 403 Q HN 0.923 nan 8.270 nan 0.000 0.448 404 Q N -2.765 117.015 119.800 -0.034 0.000 2.578 404 Q HA 0.521 4.861 4.340 -0.000 0.000 0.284 404 Q C -1.456 174.577 176.000 0.056 0.000 0.960 404 Q CA -0.822 55.017 55.803 0.060 0.000 0.809 404 Q CB 1.122 29.891 28.738 0.051 0.000 1.462 404 Q HN -0.131 nan 8.270 nan 0.000 0.392 405 T N 1.698 116.356 114.554 0.173 0.000 2.847 405 T HA 0.535 4.884 4.350 -0.000 0.000 0.291 405 T C -0.978 173.866 174.700 0.238 0.000 0.998 405 T CA -0.735 61.491 62.100 0.210 0.000 0.967 405 T CB 0.814 69.941 68.868 0.432 0.000 0.954 405 T HN 0.408 nan 8.240 nan 0.000 0.441 406 R N 2.310 122.923 120.500 0.188 0.000 2.360 406 R HA 0.437 4.777 4.340 -0.000 0.000 0.318 406 R C -0.005 176.391 176.300 0.160 0.000 0.950 406 R CA -0.893 55.305 56.100 0.164 0.000 0.837 406 R CB 2.087 32.432 30.300 0.075 0.000 1.165 406 R HN 0.444 nan 8.270 nan 0.000 0.458 407 R N 1.755 122.349 120.500 0.157 0.000 2.539 407 R HA 0.272 4.612 4.340 -0.000 0.000 0.275 407 R C -0.683 175.540 176.300 -0.128 0.000 1.077 407 R CA 0.243 56.286 56.100 -0.096 0.000 1.097 407 R CB 1.233 31.523 30.300 -0.015 0.000 1.018 407 R HN 0.587 nan 8.270 nan 0.000 0.483 408 S N 1.127 116.682 115.700 -0.242 0.000 2.570 408 S HA 0.280 4.750 4.470 -0.000 0.000 0.270 408 S C -0.925 173.578 174.600 -0.162 0.000 1.149 408 S CA -0.557 57.556 58.200 -0.145 0.000 0.837 408 S CB 1.403 64.541 63.200 -0.103 0.000 1.124 408 S HN 0.737 nan 8.310 nan 0.000 0.465 409 T N 1.239 115.736 114.554 -0.096 0.000 2.856 409 T HA 0.389 4.739 4.350 -0.000 0.000 0.306 409 T C 1.820 176.473 174.700 -0.078 0.000 1.062 409 T CA 0.206 62.261 62.100 -0.076 0.000 1.083 409 T CB -0.005 68.839 68.868 -0.039 0.000 0.984 409 T HN 1.125 nan 8.240 nan 0.000 0.542 410 G N 1.607 110.370 108.800 -0.062 0.000 2.843 410 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.232 410 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.232 410 G C 0.501 175.378 174.900 -0.038 0.000 1.186 410 G CA 1.378 46.450 45.100 -0.046 0.000 0.766 410 G HN 1.001 nan 8.290 nan 0.000 0.647 411 D N 0.322 120.706 120.400 -0.027 0.000 2.393 411 D HA 0.307 4.947 4.640 -0.000 0.000 0.232 411 D C 1.765 178.050 176.300 -0.025 0.000 1.192 411 D CA 0.239 54.226 54.000 -0.020 0.000 0.882 411 D CB 1.144 41.937 40.800 -0.012 0.000 1.038 411 D HN 0.215 nan 8.370 nan 0.000 0.499 412 V N 2.285 122.183 119.914 -0.027 0.000 2.828 412 V HA -0.158 3.962 4.120 -0.000 0.000 0.260 412 V C 1.768 177.850 176.094 -0.020 0.000 1.101 412 V CA 1.011 63.294 62.300 -0.028 0.000 1.123 412 V CB -0.584 31.223 31.823 -0.027 0.000 0.704 412 V HN 0.309 nan 8.190 nan 0.000 0.493 413 K N 0.448 120.839 120.400 -0.015 0.000 2.116 413 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 413 K C 1.305 177.898 176.600 -0.012 0.000 1.052 413 K CA 0.661 56.941 56.287 -0.012 0.000 0.952 413 K CB -0.255 32.240 32.500 -0.008 0.000 0.729 413 K HN 0.644 nan 8.250 nan 0.000 0.446 414 Q N 0.449 120.241 119.800 -0.013 0.000 2.364 414 Q HA 0.049 4.389 4.340 -0.000 0.000 0.267 414 Q C 0.127 176.119 176.000 -0.014 0.000 0.999 414 Q CA 0.587 56.383 55.803 -0.012 0.000 0.886 414 Q CB 1.030 29.761 28.738 -0.011 0.000 1.243 414 Q HN -0.067 nan 8.270 nan 0.000 0.415 415 S N 2.157 117.850 115.700 -0.011 0.000 2.817 415 S HA 0.143 4.612 4.470 -0.000 0.000 0.262 415 S C -0.348 174.247 174.600 -0.009 0.000 1.051 415 S CA -0.418 57.776 58.200 -0.011 0.000 1.185 415 S CB -0.010 63.184 63.200 -0.011 0.000 1.152 415 S HN 0.827 nan 8.310 nan 0.000 0.653 416 N N 1.889 120.584 118.700 -0.007 0.000 2.356 416 N HA 0.013 4.753 4.740 -0.000 0.000 0.252 416 N C 0.899 176.406 175.510 -0.005 0.000 1.241 416 N CA 0.362 53.408 53.050 -0.005 0.000 0.861 416 N CB 0.293 38.778 38.487 -0.004 0.000 1.075 416 N HN 0.185 nan 8.380 nan 0.000 0.461 417 L N 2.981 124.201 121.223 -0.004 0.000 2.270 417 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 417 L C 1.370 178.240 176.870 -0.001 0.000 1.104 417 L CA 0.615 55.453 54.840 -0.004 0.000 0.804 417 L CB -0.402 41.654 42.059 -0.004 0.000 0.937 417 L HN 0.730 nan 8.230 nan 0.000 0.450 418 I N -3.471 117.100 120.570 0.001 0.000 3.805 418 I HA 0.246 4.416 4.170 -0.000 0.000 0.337 418 I C 0.574 176.695 176.117 0.007 0.000 1.539 418 I CA -0.451 60.852 61.300 0.005 0.000 1.176 418 I CB 0.012 38.014 38.000 0.004 0.000 1.248 418 I HN -0.028 nan 8.210 nan 0.000 0.437 419 R N 3.789 124.292 120.500 0.006 0.000 2.347 419 R HA 0.193 4.533 4.340 -0.000 0.000 0.304 419 R C -0.067 176.241 176.300 0.014 0.000 1.072 419 R CA -0.052 56.052 56.100 0.005 0.000 0.980 419 R CB 0.975 31.276 30.300 0.001 0.000 0.986 419 R HN 0.528 nan 8.270 nan 0.000 0.448 420 Q N 4.752 124.558 119.800 0.010 0.000 2.288 420 Q HA 0.348 4.688 4.340 -0.000 0.000 0.254 420 Q C -2.288 173.719 176.000 0.012 0.000 0.932 420 Q CA -2.147 53.663 55.803 0.012 0.000 0.902 420 Q CB 0.107 28.839 28.738 -0.010 0.000 1.203 420 Q HN 0.281 nan 8.270 nan 0.000 0.415 421 P HA -0.092 nan 4.420 nan 0.000 0.261 421 P C -0.193 177.111 177.300 0.006 0.000 1.173 421 P CA 0.509 63.629 63.100 0.034 0.000 0.760 421 P CB 0.326 32.073 31.700 0.079 0.000 0.783 422 D N 2.049 122.453 120.400 0.007 0.000 2.501 422 D HA 0.124 4.764 4.640 -0.000 0.000 0.226 422 D C 1.252 177.556 176.300 0.006 0.000 1.198 422 D CA -0.024 53.977 54.000 0.001 0.000 0.830 422 D CB -0.465 40.335 40.800 -0.001 0.000 1.014 422 D HN 0.552 nan 8.370 nan 0.000 0.496 423 G N -0.121 108.687 108.800 0.013 0.000 2.220 423 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.269 423 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.269 423 G C 0.438 175.351 174.900 0.022 0.000 0.977 423 G CA 0.781 45.893 45.100 0.020 0.000 0.634 423 G HN 0.693 nan 8.290 nan 0.000 0.539 424 T N -0.131 114.430 114.554 0.012 0.000 2.925 424 T HA 0.720 5.070 4.350 -0.000 0.000 0.285 424 T C -0.276 174.414 174.700 -0.017 0.000 1.021 424 T CA -0.181 61.923 62.100 0.008 0.000 1.042 424 T CB 1.342 70.214 68.868 0.007 0.000 1.037 424 T HN 0.763 nan 8.240 nan 0.000 0.481 425 I N 2.162 122.712 120.570 -0.033 0.000 2.769 425 I HA 0.771 4.941 4.170 -0.000 0.000 0.298 425 I C -1.101 174.906 176.117 -0.184 0.000 1.128 425 I CA -0.840 60.384 61.300 -0.127 0.000 1.031 425 I CB 1.894 39.807 38.000 -0.145 0.000 1.235 425 I HN 0.804 nan 8.210 nan 0.000 0.423 426 A N 5.424 128.048 122.820 -0.327 0.000 2.423 426 A HA 0.866 5.186 4.320 -0.000 0.000 0.304 426 A C -1.857 175.394 177.584 -0.556 0.000 1.104 426 A CA -0.345 51.523 52.037 -0.281 0.000 0.757 426 A CB 1.235 20.156 19.000 -0.133 0.000 1.313 426 A HN 0.526 nan 8.150 nan 0.000 0.423 427 F N 0.458 120.381 119.950 -0.044 0.000 2.539 427 F HA 0.481 5.008 4.527 -0.000 0.000 0.318 427 F C -0.242 175.470 175.800 -0.147 0.000 1.135 427 F CA -0.617 57.327 58.000 -0.094 0.000 0.915 427 F CB 2.459 41.393 39.000 -0.111 0.000 1.176 427 F HN 0.264 nan 8.300 nan 0.000 0.440 428 V N 4.724 124.669 119.914 0.052 0.000 2.333 428 V HA 0.443 4.563 4.120 -0.000 0.000 0.274 428 V C -0.471 175.573 176.094 -0.083 0.000 1.028 428 V CA -0.711 61.575 62.300 -0.024 0.000 0.851 428 V CB 1.221 33.035 31.823 -0.015 0.000 1.000 428 V HN 0.484 nan 8.190 nan 0.000 0.456 429 V N 4.280 124.081 119.914 -0.188 0.000 2.357 429 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 429 V C -0.492 175.481 176.094 -0.202 0.000 1.018 429 V CA -0.710 61.383 62.300 -0.344 0.000 0.841 429 V CB 1.604 32.977 31.823 -0.750 0.000 0.991 429 V HN 0.750 nan 8.190 nan 0.000 0.437 430 D N 4.587 124.844 120.400 -0.237 0.000 2.280 430 D HA 0.522 5.161 4.640 -0.000 0.000 0.236 430 D C -0.604 175.535 176.300 -0.269 0.000 1.082 430 D CA 0.056 53.976 54.000 -0.133 0.000 0.834 430 D CB 1.676 42.414 40.800 -0.103 0.000 1.100 430 D HN 0.256 nan 8.370 nan 0.000 0.486 431 F N 0.519 120.397 119.950 -0.120 0.000 2.458 431 F HA 0.545 5.072 4.527 -0.000 0.000 0.330 431 F C 1.025 176.670 175.800 -0.258 0.000 1.082 431 F CA -0.489 57.398 58.000 -0.189 0.000 0.995 431 F CB 2.203 41.134 39.000 -0.114 0.000 1.170 431 F HN 0.024 nan 8.300 nan 0.000 0.478 432 T N 0.169 114.511 114.554 -0.353 0.000 2.802 432 T HA 0.775 5.125 4.350 -0.000 0.000 0.311 432 T C -0.958 173.116 174.700 -1.043 0.000 1.405 432 T CA -0.337 61.472 62.100 -0.486 0.000 1.016 432 T CB 1.638 70.263 68.868 -0.404 0.000 1.352 432 T HN 1.109 nan 8.240 nan 0.000 0.498 433 G N -0.101 108.221 108.800 -0.796 0.000 2.368 433 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 433 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 433 G C 0.601 175.308 174.900 -0.323 0.000 1.467 433 G CA 0.212 44.756 45.100 -0.927 0.000 0.804 433 G HN 1.020 nan 8.290 nan 0.000 0.535 434 A N -0.385 122.360 122.820 -0.126 0.000 1.865 434 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 434 A C 1.357 178.929 177.584 -0.020 0.000 1.191 434 A CA 1.716 53.748 52.037 -0.009 0.000 0.623 434 A CB -0.500 18.534 19.000 0.056 0.000 0.826 434 A HN 0.597 nan 8.150 nan 0.000 0.444 438 K N 0.913 121.362 120.400 0.082 0.000 2.334 438 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 438 K C 0.374 177.025 176.600 0.085 0.000 1.045 438 K CA 0.014 56.340 56.287 0.066 0.000 1.004 438 K CB 0.422 32.943 32.500 0.036 0.000 0.837 438 K HN -0.041 nan 8.250 nan 0.000 0.510 439 L N 3.959 125.264 121.223 0.137 0.000 2.506 439 L HA 0.027 4.366 4.340 -0.000 0.000 0.281 439 L C -1.882 175.094 176.870 0.176 0.000 1.228 439 L CA -1.435 53.496 54.840 0.152 0.000 0.850 439 L CB -0.258 41.908 42.059 0.178 0.000 1.110 439 L HN 0.005 nan 8.230 nan 0.000 0.496 440 P HA 0.082 nan 4.420 nan 0.000 0.275 440 P C -0.060 177.202 177.300 -0.063 0.000 1.228 440 P CA -0.398 62.696 63.100 -0.008 0.000 0.786 440 P CB 0.773 32.462 31.700 -0.020 0.000 0.927 441 E N 1.458 121.424 120.200 -0.390 0.000 2.070 441 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 441 E C 1.161 177.608 176.600 -0.255 0.000 1.004 441 E CA 1.690 57.577 56.400 -0.856 0.000 0.805 441 E CB -0.350 28.882 29.700 -0.781 0.000 0.744 441 E HN 0.625 nan 8.360 nan 0.000 0.451 442 D N 1.113 121.452 120.400 -0.102 0.000 2.371 442 D HA -0.066 4.574 4.640 -0.000 0.000 0.234 442 D C 0.004 176.336 176.300 0.054 0.000 1.049 442 D CA 0.321 54.321 54.000 -0.001 0.000 0.907 442 D CB -0.487 40.300 40.800 -0.022 0.000 0.891 442 D HN -0.149 nan 8.370 nan 0.000 0.531 443 T N 4.183 118.799 114.554 0.103 0.000 2.778 443 T HA 0.069 4.418 4.350 -0.000 0.000 0.282 443 T C -2.082 172.591 174.700 -0.046 0.000 0.983 443 T CA -0.613 61.481 62.100 -0.010 0.000 1.193 443 T CB 0.959 69.745 68.868 -0.137 0.000 0.938 443 T HN 0.204 nan 8.240 nan 0.000 0.523 444 P HA 0.136 nan 4.420 nan 0.000 0.249 444 P C -0.502 176.700 177.300 -0.163 0.000 1.737 444 P CA -0.204 62.854 63.100 -0.070 0.000 1.128 444 P CB -0.199 31.469 31.700 -0.053 0.000 1.942 445 V N 3.680 123.440 119.914 -0.256 0.000 2.455 445 V HA 0.158 4.278 4.120 -0.000 0.000 0.273 445 V C 1.070 177.040 176.094 -0.206 0.000 1.045 445 V CA 0.424 62.485 62.300 -0.398 0.000 0.976 445 V CB 0.722 32.017 31.823 -0.879 0.000 0.993 445 V HN 0.383 nan 8.190 nan 0.000 0.475 446 T N 3.543 117.989 114.554 -0.180 0.000 2.937 446 T HA 0.791 5.141 4.350 -0.000 0.000 0.283 446 T C -0.122 174.507 174.700 -0.118 0.000 1.012 446 T CA -0.347 61.689 62.100 -0.107 0.000 0.997 446 T CB 1.800 70.623 68.868 -0.075 0.000 1.136 446 T HN 0.891 nan 8.240 nan 0.000 0.551 447 A N 1.303 124.083 122.820 -0.066 0.000 2.353 447 A HA 0.542 4.862 4.320 -0.000 0.000 0.299 447 A C -0.658 176.925 177.584 -0.001 0.000 1.089 447 A CA -0.702 51.305 52.037 -0.051 0.000 0.736 447 A CB 0.905 19.887 19.000 -0.029 0.000 1.195 447 A HN 0.716 nan 8.150 nan 0.000 0.447 448 Q N 1.971 121.779 119.800 0.013 0.000 2.337 448 Q HA 0.414 4.754 4.340 -0.000 0.000 0.255 448 Q C 0.254 176.305 176.000 0.085 0.000 0.997 448 Q CA -0.140 55.689 55.803 0.043 0.000 0.925 448 Q CB 1.155 29.919 28.738 0.043 0.000 1.212 448 Q HN 0.841 nan 8.270 nan 0.000 0.436 449 T N -1.093 113.514 114.554 0.089 0.000 2.949 449 T HA 0.759 5.109 4.350 -0.000 0.000 0.287 449 T C -0.167 174.598 174.700 0.109 0.000 1.034 449 T CA -0.837 61.338 62.100 0.125 0.000 1.018 449 T CB 2.035 70.980 68.868 0.128 0.000 1.135 449 T HN 0.438 nan 8.240 nan 0.000 0.532 450 S N 0.019 115.793 115.700 0.123 0.000 2.565 450 S HA 0.654 5.124 4.470 -0.000 0.000 0.274 450 S C -1.901 172.758 174.600 0.098 0.000 1.144 450 S CA -0.927 57.330 58.200 0.094 0.000 0.849 450 S CB 1.218 64.467 63.200 0.082 0.000 1.103 450 S HN 1.171 nan 8.310 nan 0.000 0.455 451 I N 1.774 122.388 120.570 0.074 0.000 2.918 451 I HA 0.684 4.854 4.170 -0.000 0.000 0.301 451 I C 0.524 176.666 176.117 0.042 0.000 1.312 451 I CA -0.520 60.821 61.300 0.067 0.000 1.007 451 I CB 1.818 39.869 38.000 0.085 0.000 1.281 451 I HN 0.964 nan 8.210 nan 0.000 0.440 452 G N 2.605 111.423 108.800 0.030 0.000 2.683 452 G HA2 0.072 4.032 3.960 -0.000 0.000 0.260 452 G HA3 0.072 4.032 3.960 -0.000 0.000 0.260 452 G C 0.261 175.173 174.900 0.020 0.000 1.238 452 G CA -0.077 45.032 45.100 0.014 0.000 0.934 452 G HN 0.751 nan 8.290 nan 0.000 0.534 453 D N -0.574 119.832 120.400 0.010 0.000 2.264 453 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 453 D C 1.885 178.195 176.300 0.017 0.000 0.966 453 D CA 0.790 54.797 54.000 0.012 0.000 0.864 453 D CB 0.080 40.883 40.800 0.004 0.000 0.933 453 D HN 0.406 nan 8.370 nan 0.000 0.499 454 N N 0.159 118.869 118.700 0.017 0.000 2.515 454 N HA -0.006 4.734 4.740 -0.000 0.000 0.185 454 N C 0.364 175.896 175.510 0.037 0.000 1.109 454 N CA 0.258 53.322 53.050 0.023 0.000 0.903 454 N CB 0.362 38.861 38.487 0.020 0.000 0.969 454 N HN 0.072 nan 8.380 nan 0.000 0.450 455 G N -1.045 107.782 108.800 0.044 0.000 2.730 455 G HA2 0.512 4.472 3.960 -0.000 0.000 0.289 455 G HA3 0.512 4.472 3.960 -0.000 0.000 0.289 455 G C -1.693 173.241 174.900 0.057 0.000 1.341 455 G CA -0.549 44.587 45.100 0.060 0.000 0.932 455 G HN 0.183 nan 8.290 nan 0.000 0.481 456 E N -0.063 120.176 120.200 0.065 0.000 2.290 456 E HA 0.358 4.708 4.350 -0.000 0.000 0.274 456 E C -1.020 175.624 176.600 0.072 0.000 0.889 456 E CA -0.687 55.749 56.400 0.060 0.000 0.760 456 E CB 2.035 31.763 29.700 0.046 0.000 1.206 456 E HN 0.353 nan 8.360 nan 0.000 0.419 457 I N 5.385 126.000 120.570 0.075 0.000 2.347 457 I HA 0.051 4.221 4.170 -0.000 0.000 0.294 457 I C 1.107 177.263 176.117 0.064 0.000 1.090 457 I CA -0.222 61.128 61.300 0.084 0.000 1.314 457 I CB 1.057 39.112 38.000 0.092 0.000 1.423 457 I HN 0.511 nan 8.210 nan 0.000 0.503 458 V N 4.885 124.834 119.914 0.060 0.000 2.407 458 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 458 V C 0.834 176.952 176.094 0.040 0.000 1.041 458 V CA 1.236 63.562 62.300 0.044 0.000 1.040 458 V CB -0.388 31.457 31.823 0.037 0.000 0.671 458 V HN 0.845 nan 8.190 nan 0.000 0.455 459 E N -0.504 119.723 120.200 0.046 0.000 2.343 459 E HA 0.462 4.811 4.350 -0.000 0.000 0.278 459 E C -1.449 175.181 176.600 0.050 0.000 0.910 459 E CA -0.340 56.084 56.400 0.040 0.000 0.757 459 E CB 2.307 32.025 29.700 0.029 0.000 1.218 459 E HN 0.050 nan 8.360 nan 0.000 0.435 460 S N 2.624 118.350 115.700 0.045 0.000 2.673 460 S HA 0.383 4.853 4.470 -0.000 0.000 0.256 460 S C -1.235 173.387 174.600 0.037 0.000 1.141 460 S CA -0.284 57.945 58.200 0.048 0.000 1.109 460 S CB 0.802 64.037 63.200 0.058 0.000 1.101 460 S HN 0.591 nan 8.310 nan 0.000 0.471 461 T N 0.837 115.412 114.554 0.035 0.000 2.907 461 T HA 0.833 5.183 4.350 -0.000 0.000 0.292 461 T C -0.836 173.892 174.700 0.046 0.000 1.043 461 T CA -0.736 61.386 62.100 0.036 0.000 1.003 461 T CB 1.566 70.454 68.868 0.033 0.000 1.084 461 T HN 0.357 nan 8.240 nan 0.000 0.483 462 V N 2.891 122.843 119.914 0.064 0.000 2.588 462 V HA 0.780 4.900 4.120 -0.000 0.000 0.304 462 V C -0.161 176.038 176.094 0.175 0.000 1.042 462 V CA -1.008 61.359 62.300 0.111 0.000 0.877 462 V CB 1.653 33.526 31.823 0.085 0.000 0.996 462 V HN 1.166 nan 8.190 nan 0.000 0.425 463 R N 3.102 123.721 120.500 0.199 0.000 2.740 463 R HA 0.591 4.931 4.340 -0.000 0.000 0.273 463 R C -1.517 174.805 176.300 0.037 0.000 0.998 463 R CA -0.863 55.335 56.100 0.163 0.000 0.900 463 R CB 1.659 31.996 30.300 0.062 0.000 1.223 463 R HN 0.541 nan 8.270 nan 0.000 0.466 464 Y N 1.811 121.934 120.300 -0.294 0.000 2.411 464 Y HA 0.172 4.722 4.550 -0.000 0.000 0.333 464 Y C -0.429 175.171 175.900 -0.500 0.000 1.186 464 Y CA -0.144 57.450 58.100 -0.844 0.000 1.381 464 Y CB 0.931 38.962 38.460 -0.715 0.000 1.273 464 Y HN 0.702 nan 8.280 nan 0.000 0.546 465 N N 8.033 126.005 118.700 -1.213 0.000 2.609 465 N HA 0.245 4.985 4.740 -0.000 0.000 0.234 465 N C -2.168 172.672 175.510 -1.117 0.000 1.001 465 N CA -2.365 50.190 53.050 -0.825 0.000 0.926 465 N CB 1.286 39.465 38.487 -0.512 0.000 1.130 465 N HN 0.436 nan 8.380 nan 0.000 0.510 466 P HA -0.116 nan 4.420 nan 0.000 0.221 466 P C 1.204 178.326 177.300 -0.296 0.000 1.145 466 P CA 0.684 63.514 63.100 -0.449 0.000 0.795 466 P CB 0.705 32.338 31.700 -0.112 0.000 0.775 467 V N 0.832 120.579 119.914 -0.279 0.000 2.346 467 V HA -0.132 3.988 4.120 -0.000 0.000 0.244 467 V C 2.769 178.754 176.094 -0.182 0.000 1.037 467 V CA 2.623 64.816 62.300 -0.178 0.000 1.029 467 V CB -1.833 29.906 31.823 -0.139 0.000 0.663 467 V HN 0.303 nan 8.190 nan 0.000 0.454 468 T N -4.122 110.282 114.554 -0.251 0.000 3.057 468 T HA 0.083 4.433 4.350 -0.000 0.000 0.254 468 T C 1.061 175.624 174.700 -0.228 0.000 1.094 468 T CA 0.451 62.427 62.100 -0.206 0.000 1.088 468 T CB -0.044 68.707 68.868 -0.195 0.000 0.934 468 T HN 0.264 nan 8.240 nan 0.000 0.497 469 K N 0.449 120.626 120.400 -0.372 0.000 3.251 469 K HA -0.076 4.244 4.320 -0.000 0.000 0.282 469 K C 0.369 176.834 176.600 -0.224 0.000 1.201 469 K CA 0.659 56.788 56.287 -0.264 0.000 0.827 469 K CB -1.535 30.932 32.500 -0.055 0.000 1.286 469 K HN 0.788 nan 8.250 nan 0.000 0.503 470 G N -1.409 107.137 108.800 -0.422 0.000 3.222 470 G HA2 0.702 4.662 3.960 -0.000 0.000 0.263 470 G HA3 0.702 4.662 3.960 -0.000 0.000 0.263 470 G C -1.393 173.322 174.900 -0.308 0.000 1.312 470 G CA -0.726 44.293 45.100 -0.136 0.000 0.934 470 G HN 0.090 nan 8.290 nan 0.000 0.577 471 W N 0.265 121.541 121.300 -0.040 0.000 2.736 471 W HA 0.572 5.232 4.660 0.000 0.000 0.335 471 W C -0.224 176.317 176.519 0.037 0.000 1.059 471 W CA -0.682 56.659 57.345 -0.007 0.000 1.226 471 W CB 2.287 31.737 29.460 -0.016 0.000 1.416 471 W HN 0.443 nan 8.180 nan 0.000 0.505 472 R N 3.523 124.112 120.500 0.148 0.000 2.343 472 R HA 0.491 4.831 4.340 -0.000 0.000 0.320 472 R C -1.381 174.994 176.300 0.125 0.000 0.956 472 R CA -0.649 55.517 56.100 0.109 0.000 0.836 472 R CB 1.309 31.604 30.300 -0.008 0.000 1.151 472 R HN 0.450 nan 8.270 nan 0.000 0.450 473 L N 5.339 126.642 121.223 0.134 0.000 2.295 473 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 473 L C -1.252 175.619 176.870 0.002 0.000 1.035 473 L CA -0.245 54.637 54.840 0.071 0.000 0.806 473 L CB 1.775 43.892 42.059 0.096 0.000 1.214 473 L HN 0.484 nan 8.230 nan 0.000 0.426 477 V N 0.565 120.540 119.914 0.101 0.000 2.962 477 V HA 0.766 4.886 4.120 -0.000 0.000 0.313 477 V C -1.083 175.060 176.094 0.081 0.000 1.099 477 V CA -0.945 61.422 62.300 0.112 0.000 0.971 477 V CB 2.012 33.938 31.823 0.173 0.000 1.028 477 V HN 0.830 nan 8.190 nan 0.000 0.430 478 K N 2.119 122.561 120.400 0.071 0.000 2.270 478 K HA 0.833 5.153 4.320 -0.000 0.000 0.255 478 K C -1.377 175.261 176.600 0.063 0.000 0.936 478 K CA -0.796 55.525 56.287 0.056 0.000 0.809 478 K CB 2.221 34.745 32.500 0.040 0.000 1.131 478 K HN 0.559 nan 8.250 nan 0.000 0.427 479 V N 4.229 124.180 119.914 0.061 0.000 2.465 479 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 479 V C 0.885 177.006 176.094 0.045 0.000 1.045 479 V CA -0.595 61.742 62.300 0.061 0.000 0.938 479 V CB 1.110 32.975 31.823 0.069 0.000 0.986 479 V HN 0.868 nan 8.190 nan 0.000 0.467 480 K N 1.714 122.137 120.400 0.039 0.000 2.021 480 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 480 K C 0.404 177.020 176.600 0.026 0.000 1.047 480 K CA 0.916 57.221 56.287 0.029 0.000 0.943 480 K CB 0.177 32.691 32.500 0.024 0.000 0.725 480 K HN 0.649 nan 8.250 nan 0.000 0.439 481 D N -0.761 119.655 120.400 0.027 0.000 2.505 481 D HA 0.248 4.888 4.640 -0.000 0.000 0.250 481 D C -0.104 176.214 176.300 0.030 0.000 1.164 481 D CA -0.278 53.736 54.000 0.023 0.000 0.870 481 D CB 1.740 42.549 40.800 0.015 0.000 1.160 481 D HN 0.105 nan 8.370 nan 0.000 0.549 482 A N 4.025 126.866 122.820 0.034 0.000 2.172 482 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 482 A C 1.660 179.264 177.584 0.034 0.000 1.154 482 A CA 1.018 53.079 52.037 0.040 0.000 0.701 482 A CB -0.058 18.968 19.000 0.044 0.000 0.789 482 A HN 0.534 nan 8.150 nan 0.000 0.465 483 K N -0.230 120.185 120.400 0.025 0.000 2.426 483 K HA 0.078 4.398 4.320 -0.000 0.000 0.193 483 K C 0.121 176.732 176.600 0.019 0.000 1.028 483 K CA 0.451 56.751 56.287 0.022 0.000 1.047 483 K CB 0.214 32.719 32.500 0.008 0.000 0.821 483 K HN 0.376 nan 8.250 nan 0.000 0.513 484 K N 0.467 120.879 120.400 0.019 0.000 2.238 484 K HA 0.264 4.584 4.320 -0.000 0.000 0.239 484 K C -0.348 176.263 176.600 0.020 0.000 0.987 484 K CA -0.614 55.679 56.287 0.011 0.000 0.857 484 K CB 1.803 34.305 32.500 0.003 0.000 1.154 484 K HN -0.219 nan 8.250 nan 0.000 0.439 485 T N 1.532 116.090 114.554 0.006 0.000 2.907 485 T HA 0.180 4.530 4.350 -0.000 0.000 0.298 485 T C -0.317 174.388 174.700 0.007 0.000 1.017 485 T CA 0.011 62.112 62.100 0.003 0.000 1.118 485 T CB 0.665 69.517 68.868 -0.026 0.000 0.948 485 T HN 0.411 nan 8.240 nan 0.000 0.531 486 T N 4.035 118.604 114.554 0.024 0.000 2.840 486 T HA 0.440 4.790 4.350 -0.000 0.000 0.287 486 T C -0.264 174.450 174.700 0.024 0.000 0.991 486 T CA -0.827 61.296 62.100 0.038 0.000 0.964 486 T CB 1.611 70.528 68.868 0.083 0.000 0.954 486 T HN 0.537 nan 8.240 nan 0.000 0.438 490 A N 0.944 124.037 122.820 0.456 0.000 2.566 490 A HA 0.887 5.207 4.320 -0.000 0.000 0.297 490 A C -1.836 175.974 177.584 0.377 0.000 1.059 490 A CA -0.167 52.111 52.037 0.402 0.000 0.691 490 A CB 2.049 21.327 19.000 0.463 0.000 1.282 490 A HN 0.850 nan 8.150 nan 0.000 0.401 491 A N 1.225 124.161 122.820 0.193 0.000 2.520 491 A HA 0.697 5.017 4.320 -0.000 0.000 0.298 491 A C -1.548 175.982 177.584 -0.089 0.000 1.051 491 A CA -0.508 51.594 52.037 0.109 0.000 0.690 491 A CB 0.926 20.014 19.000 0.146 0.000 1.281 491 A HN 1.029 nan 8.150 nan 0.000 0.402 492 L N 2.211 123.254 121.223 -0.300 0.000 2.319 492 L HA 0.510 4.849 4.340 -0.000 0.000 0.280 492 L C 0.388 177.121 176.870 -0.229 0.000 1.099 492 L CA 0.197 54.812 54.840 -0.373 0.000 0.828 492 L CB 0.910 42.583 42.059 -0.643 0.000 1.150 492 L HN 0.720 nan 8.230 nan 0.000 0.442 493 V N 1.115 120.910 119.914 -0.198 0.000 3.001 493 V HA 0.766 4.886 4.120 -0.000 0.000 0.314 493 V C -0.263 175.718 176.094 -0.188 0.000 1.099 493 V CA -0.883 61.325 62.300 -0.153 0.000 0.989 493 V CB 1.998 33.770 31.823 -0.085 0.000 1.040 493 V HN 0.723 nan 8.190 nan 0.000 0.434 494 N N 1.105 119.706 118.700 -0.164 0.000 2.717 494 N HA 0.729 5.469 4.740 -0.000 0.000 0.314 494 N C 0.821 176.266 175.510 -0.108 0.000 1.324 494 N CA 0.106 53.056 53.050 -0.168 0.000 0.902 494 N CB 1.721 40.106 38.487 -0.170 0.000 1.126 494 N HN 0.931 nan 8.380 nan 0.000 0.579 495 A N -0.688 122.078 122.820 -0.090 0.000 1.924 495 A HA 0.143 4.463 4.320 -0.000 0.000 0.211 495 A C 1.160 178.717 177.584 -0.046 0.000 1.198 495 A CA 1.024 53.025 52.037 -0.061 0.000 0.657 495 A CB -0.401 18.567 19.000 -0.053 0.000 0.852 495 A HN 0.710 nan 8.150 nan 0.000 0.454 496 D N -0.548 119.822 120.400 -0.049 0.000 2.305 496 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 496 D C 0.965 177.247 176.300 -0.030 0.000 0.974 496 D CA 0.967 54.946 54.000 -0.035 0.000 0.871 496 D CB 0.191 40.970 40.800 -0.035 0.000 0.947 496 D HN 0.769 nan 8.370 nan 0.000 0.516 497 Q N -1.947 117.827 119.800 -0.043 0.000 2.814 497 Q HA 0.400 4.740 4.340 -0.000 0.000 0.322 497 Q C -1.277 174.698 176.000 -0.041 0.000 0.861 497 Q CA -0.954 54.832 55.803 -0.029 0.000 0.773 497 Q CB 0.692 29.416 28.738 -0.023 0.000 1.423 497 Q HN -0.255 nan 8.270 nan 0.000 0.495 498 T N 1.701 116.247 114.554 -0.014 0.000 2.729 498 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 498 T C 0.737 175.422 174.700 -0.025 0.000 0.928 498 T CA -0.293 61.802 62.100 -0.008 0.000 1.045 498 T CB 0.218 69.115 68.868 0.048 0.000 0.902 498 T HN 0.420 nan 8.240 nan 0.000 0.500 499 L N 2.299 123.474 121.223 -0.081 0.000 2.416 499 L HA 0.171 4.511 4.340 -0.000 0.000 0.216 499 L C 1.412 178.240 176.870 -0.069 0.000 1.098 499 L CA 0.138 54.911 54.840 -0.111 0.000 0.840 499 L CB 0.073 41.998 42.059 -0.223 0.000 0.981 499 L HN 0.638 nan 8.230 nan 0.000 0.462 500 S N -1.268 114.412 115.700 -0.033 0.000 2.697 500 S HA 0.372 4.842 4.470 -0.000 0.000 0.289 500 S C -0.525 174.216 174.600 0.235 0.000 1.149 500 S CA -0.978 57.270 58.200 0.081 0.000 0.850 500 S CB 1.797 64.994 63.200 -0.006 0.000 1.151 500 S HN 0.221 nan 8.310 nan 0.000 0.491 501 E N 0.381 120.811 120.200 0.382 0.000 2.410 501 E HA 0.296 4.646 4.350 -0.000 0.000 0.255 501 E C -0.869 176.023 176.600 0.486 0.000 1.194 501 E CA -0.495 56.205 56.400 0.499 0.000 0.955 501 E CB 0.016 30.073 29.700 0.595 0.000 0.988 501 E HN 0.477 nan 8.360 nan 0.000 0.461 502 T N 1.610 116.446 114.554 0.470 0.000 2.728 502 T HA 0.078 4.428 4.350 -0.000 0.000 0.296 502 T C -1.167 173.848 174.700 0.526 0.000 0.940 502 T CA -0.430 61.933 62.100 0.438 0.000 1.013 502 T CB -0.069 68.994 68.868 0.326 0.000 0.912 502 T HN 0.449 nan 8.240 nan 0.000 0.484 503 W N 4.830 126.362 121.300 0.387 0.000 2.529 503 W HA 0.377 5.037 4.660 -0.000 0.000 0.319 503 W C 0.162 176.840 176.519 0.265 0.000 1.362 503 W CA -0.432 57.131 57.345 0.364 0.000 1.348 503 W CB 0.293 29.973 29.460 0.366 0.000 1.403 503 W HN 0.485 nan 8.180 nan 0.000 0.519 504 S N 7.285 122.939 115.700 -0.076 0.000 2.528 504 S HA 0.311 4.781 4.470 -0.000 0.000 0.303 504 S C -1.297 172.999 174.600 -0.506 0.000 1.123 504 S CA -0.505 57.585 58.200 -0.183 0.000 1.138 504 S CB -0.224 63.015 63.200 0.065 0.000 0.984 504 S HN 0.437 nan 8.310 nan 0.000 0.474 505 Y N 3.409 123.143 120.300 -0.942 0.000 2.420 505 Y HA 0.549 5.099 4.550 -0.000 0.000 0.334 505 Y C -0.142 175.432 175.900 -0.544 0.000 1.094 505 Y CA -0.506 57.008 58.100 -0.976 0.000 1.126 505 Y CB 1.405 38.847 38.460 -1.697 0.000 1.217 505 Y HN 0.614 nan 8.280 nan 0.000 0.462 506 Q N 5.989 125.348 119.800 -0.735 0.000 2.310 506 Q HA 0.386 4.726 4.340 -0.000 0.000 0.270 506 Q C -2.055 173.796 176.000 -0.249 0.000 1.025 506 Q CA -0.692 54.897 55.803 -0.357 0.000 0.772 506 Q CB 1.339 29.875 28.738 -0.335 0.000 1.253 506 Q HN 0.841 nan 8.270 nan 0.000 0.450 507 L N 7.006 128.266 121.223 0.062 0.000 2.282 507 L HA 0.408 4.748 4.340 -0.000 0.000 0.287 507 L C -2.173 174.738 176.870 0.068 0.000 1.075 507 L CA -1.901 53.051 54.840 0.188 0.000 0.839 507 L CB 0.965 43.191 42.059 0.278 0.000 1.219 507 L HN 0.550 nan 8.230 nan 0.000 0.434 508 P HA -0.057 nan 4.420 nan 0.000 0.267 508 P C -0.535 176.792 177.300 0.046 0.000 1.201 508 P CA -0.099 63.008 63.100 0.011 0.000 0.775 508 P CB 0.538 32.238 31.700 -0.000 0.000 0.854 509 A N 2.834 125.687 122.820 0.054 0.000 2.483 509 A HA 0.095 4.415 4.320 -0.000 0.000 0.238 509 A C 0.930 178.563 177.584 0.083 0.000 1.070 509 A CA 0.060 52.142 52.037 0.075 0.000 0.770 509 A CB -0.780 18.276 19.000 0.093 0.000 1.008 509 A HN 0.766 nan 8.150 nan 0.000 0.497 510 N N -0.282 118.454 118.700 0.061 0.000 2.753 510 N HA -0.201 4.539 4.740 -0.000 0.000 0.251 510 N C 0.698 176.210 175.510 0.004 0.000 1.097 510 N CA 1.387 54.453 53.050 0.026 0.000 0.786 510 N CB -0.682 37.824 38.487 0.031 0.000 1.137 510 N HN 0.896 nan 8.380 nan 0.000 0.566 511 E N 1.019 121.243 120.200 0.039 0.000 2.122 511 E HA 0.034 4.384 4.350 -0.000 0.000 0.190 511 E C 1.585 178.225 176.600 0.066 0.000 0.977 511 E CA 1.364 57.798 56.400 0.056 0.000 0.820 511 E CB 0.246 30.006 29.700 0.101 0.000 0.770 511 E HN 0.324 nan 8.360 nan 0.000 0.462 512 V N -0.646 119.312 119.914 0.073 0.000 3.099 512 V HA 0.351 4.471 4.120 -0.000 0.000 0.356 512 V C 0.135 176.272 176.094 0.072 0.000 1.364 512 V CA -0.382 61.962 62.300 0.073 0.000 1.229 512 V CB -0.374 31.497 31.823 0.080 0.000 1.227 512 V HN 0.081 nan 8.190 nan 0.000 0.493 513 E N 1.578 121.810 120.200 0.053 0.000 2.227 513 E HA 0.233 4.582 4.350 -0.000 0.000 0.282 513 E C -0.453 176.227 176.600 0.133 0.000 1.015 513 E CA -0.611 55.827 56.400 0.062 0.000 0.823 513 E CB 0.596 30.292 29.700 -0.005 0.000 1.081 513 E HN 0.630 nan 8.360 nan 0.000 0.396 514 H N 4.240 123.368 119.070 0.096 0.000 2.482 514 H HA 0.269 4.825 4.556 -0.000 0.000 0.344 514 H C -0.725 174.733 175.328 0.216 0.000 1.151 514 H CA -0.175 55.971 56.048 0.163 0.000 1.300 514 H CB 0.783 30.585 29.762 0.067 0.000 1.494 514 H HN 0.704 nan 8.280 nan 0.000 0.542 515 H N 1.159 120.235 119.070 0.011 0.000 3.014 515 H HA 0.303 4.859 4.556 -0.000 0.000 0.337 515 H C -0.408 174.904 175.328 -0.028 0.000 1.320 515 H CA -0.606 55.406 56.048 -0.059 0.000 1.128 515 H CB 1.158 30.694 29.762 -0.378 0.000 1.862 515 H HN 0.854 nan 8.280 nan 0.000 0.536 516 H N 0.000 119.146 119.070 0.127 0.000 2.539 516 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 516 H CA 0.000 56.072 56.048 0.040 0.000 1.023 516 H CB 0.000 29.719 29.762 -0.072 0.000 1.292 516 H HN 0.000 nan 8.280 nan 0.000 0.496