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 3blr_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVECPFCDEV SKYEKLAKIG QGTFGEVFKA RHRKTGQKVA LKKVLMENEK DATA SEQUENCE EGFPITALRE IKILQLLKHE NVVNLIEICR TXXXXXXXXX XSIYLVFDFC DATA SEQUENCE EHDLAGLLSN VLVKFTLSEI KRVMQMLLNG LYYIHRNKIL HRDMKAANVL DATA SEQUENCE ITRDGVLKLA DFGLARAFSL AXXXXPNRYX NRVVTLWYRP PELLLGERDY DATA SEQUENCE GPPIDLWGAG CIMAEMWTRS PIMQGNTEQH QLALISQLCG SITPEVWPNV DATA SEQUENCE DNYELYEKLE LVXXXXXKVK DRLKAYVRDP YALDLIDKLL VLDPAQRIDS DATA SEQUENCE DDALNHDFFW SDPMPSDLKG 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.590 174.600 -0.017 0.000 1.055 7 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 7 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 8 V N 2.728 122.631 119.914 -0.018 0.000 2.547 8 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 8 V C 0.188 176.260 176.094 -0.037 0.000 1.040 8 V CA -0.689 61.597 62.300 -0.024 0.000 0.913 8 V CB 1.682 33.494 31.823 -0.019 0.000 0.992 8 V HN 0.355 nan 8.190 nan 0.000 0.449 9 E N 1.553 121.723 120.200 -0.049 0.000 2.414 9 E HA 0.094 4.444 4.350 -0.001 0.000 0.263 9 E C -0.614 175.929 176.600 -0.095 0.000 1.000 9 E CA 0.189 56.544 56.400 -0.075 0.000 0.914 9 E CB 0.701 30.351 29.700 -0.085 0.000 0.948 9 E HN 0.711 nan 8.360 nan 0.000 0.444 10 C N 6.785 126.014 119.300 -0.119 0.000 3.452 10 C HA 0.278 4.737 4.460 -0.001 0.000 0.251 10 C C -1.773 173.096 174.990 -0.202 0.000 1.160 10 C CA -1.336 57.602 59.018 -0.133 0.000 1.328 10 C CB -0.335 27.366 27.740 -0.064 0.000 1.819 10 C HN 0.688 nan 8.230 nan 0.000 0.543 11 P HA 0.062 nan 4.420 nan 0.000 0.219 11 P C 0.500 177.536 177.300 -0.440 0.000 1.150 11 P CA 1.281 64.038 63.100 -0.572 0.000 0.814 11 P CB 0.040 31.076 31.700 -1.106 0.000 0.787 12 F N -2.190 117.758 119.950 -0.005 0.000 2.668 12 F HA 0.311 4.837 4.527 -0.001 0.000 0.301 12 F C 0.404 176.204 175.800 -0.000 0.000 1.106 12 F CA -0.987 57.011 58.000 -0.003 0.000 1.289 12 F CB -0.474 38.521 39.000 -0.008 0.000 1.006 12 F HN -0.104 nan 8.300 nan 0.000 0.535 13 C N 1.614 120.976 119.300 0.104 0.000 2.789 13 C HA 0.459 4.918 4.460 -0.001 0.000 0.324 13 C C -0.465 174.555 174.990 0.050 0.000 1.042 13 C CA -0.770 58.295 59.018 0.080 0.000 1.396 13 C CB -0.975 26.800 27.740 0.059 0.000 1.870 13 C HN 0.174 nan 8.230 nan 0.000 0.470 14 D N 2.909 123.345 120.400 0.060 0.000 2.339 14 D HA 0.213 4.853 4.640 -0.001 0.000 0.245 14 D C 0.190 176.512 176.300 0.036 0.000 1.115 14 D CA 0.186 54.205 54.000 0.032 0.000 0.917 14 D CB 1.088 41.903 40.800 0.026 0.000 1.192 14 D HN 0.621 nan 8.370 nan 0.000 0.428 15 E N 0.400 120.602 120.200 0.004 0.000 2.344 15 E HA 0.027 4.377 4.350 -0.001 0.000 0.270 15 E C 0.709 177.304 176.600 -0.009 0.000 1.021 15 E CA -0.359 56.044 56.400 0.004 0.000 0.887 15 E CB 1.584 31.272 29.700 -0.019 0.000 0.997 15 E HN 0.098 nan 8.360 nan 0.000 0.429 16 V N 3.559 123.477 119.914 0.007 0.000 3.186 16 V HA -0.214 3.906 4.120 -0.001 0.000 0.270 16 V C 2.036 178.089 176.094 -0.068 0.000 1.149 16 V CA 2.156 64.451 62.300 -0.008 0.000 1.160 16 V CB -0.637 31.069 31.823 -0.195 0.000 0.758 16 V HN 0.788 nan 8.190 nan 0.000 0.516 17 S N 0.791 116.432 115.700 -0.098 0.000 2.500 17 S HA -0.230 4.239 4.470 -0.001 0.000 0.239 17 S C 1.839 176.333 174.600 -0.178 0.000 0.989 17 S CA 1.279 59.405 58.200 -0.123 0.000 0.951 17 S CB -0.549 62.592 63.200 -0.099 0.000 0.759 17 S HN 0.902 nan 8.310 nan 0.000 0.523 18 K N -0.265 119.982 120.400 -0.254 0.000 2.362 18 K HA -0.044 4.275 4.320 -0.001 0.000 0.200 18 K C -0.389 175.806 176.600 -0.674 0.000 1.046 18 K CA 0.461 56.456 56.287 -0.486 0.000 0.952 18 K CB -0.335 31.812 32.500 -0.588 0.000 0.753 18 K HN 0.473 nan 8.250 nan 0.000 0.466 19 Y N 1.461 121.622 120.300 -0.232 0.000 2.387 19 Y HA 0.300 4.850 4.550 -0.001 0.000 0.330 19 Y C -0.432 175.360 175.900 -0.181 0.000 1.133 19 Y CA -1.272 56.713 58.100 -0.193 0.000 1.152 19 Y CB 1.661 40.040 38.460 -0.135 0.000 1.215 19 Y HN 0.005 nan 8.280 nan 0.000 0.466 20 E N 3.063 123.268 120.200 0.008 0.000 2.129 20 E HA 0.263 4.613 4.350 -0.001 0.000 0.268 20 E C -1.116 175.448 176.600 -0.060 0.000 0.900 20 E CA -0.781 55.587 56.400 -0.054 0.000 0.755 20 E CB 0.627 30.295 29.700 -0.053 0.000 1.117 20 E HN 0.542 nan 8.360 nan 0.000 0.410 21 K N 3.838 124.163 120.400 -0.124 0.000 2.436 21 K HA 0.067 4.386 4.320 -0.001 0.000 0.275 21 K C 0.636 177.199 176.600 -0.062 0.000 0.999 21 K CA 0.291 56.494 56.287 -0.141 0.000 0.980 21 K CB 0.862 33.158 32.500 -0.341 0.000 0.919 21 K HN 0.598 nan 8.250 nan 0.000 0.484 22 L N 0.880 122.096 121.223 -0.012 0.000 2.653 22 L HA 0.300 4.640 4.340 -0.001 0.000 0.230 22 L C 0.121 177.021 176.870 0.050 0.000 1.055 22 L CA -0.159 54.678 54.840 -0.005 0.000 0.880 22 L CB 0.800 42.829 42.059 -0.050 0.000 1.195 22 L HN 0.715 nan 8.230 nan 0.000 0.492 23 A N 0.444 123.342 122.820 0.132 0.000 2.573 23 A HA 0.308 4.627 4.320 -0.001 0.000 0.299 23 A C -1.191 176.557 177.584 0.275 0.000 1.060 23 A CA -0.577 51.560 52.037 0.166 0.000 0.736 23 A CB 0.993 20.044 19.000 0.085 0.000 1.280 23 A HN -0.008 nan 8.150 nan 0.000 0.401 24 K N 3.097 123.627 120.400 0.217 0.000 2.262 24 K HA 0.403 4.722 4.320 -0.001 0.000 0.288 24 K C 0.596 177.185 176.600 -0.018 0.000 1.090 24 K CA -0.195 56.067 56.287 -0.041 0.000 0.918 24 K CB -0.156 32.277 32.500 -0.112 0.000 1.139 24 K HN 0.730 nan 8.250 nan 0.000 0.462 25 I N 0.458 121.033 120.570 0.009 0.000 3.783 25 I HA 0.335 4.505 4.170 -0.001 0.000 0.310 25 I C 0.555 176.715 176.117 0.072 0.000 1.274 25 I CA -0.459 60.884 61.300 0.072 0.000 1.294 25 I CB 0.805 38.896 38.000 0.151 0.000 1.051 25 I HN 0.434 nan 8.210 nan 0.000 0.435 26 G N 2.042 110.889 108.800 0.078 0.000 2.760 26 G HA2 0.534 4.494 3.960 -0.001 0.000 0.285 26 G HA3 0.534 4.494 3.960 -0.001 0.000 0.285 26 G C -1.273 173.780 174.900 0.255 0.000 1.496 26 G CA -0.319 44.938 45.100 0.262 0.000 1.026 26 G HN 0.192 nan 8.290 nan 0.000 0.536 27 Q N 0.672 120.565 119.800 0.155 0.000 2.337 27 Q HA 0.765 5.105 4.340 -0.001 0.000 0.266 27 Q C 0.160 176.050 176.000 -0.183 0.000 1.023 27 Q CA -0.487 55.247 55.803 -0.115 0.000 0.829 27 Q CB 2.729 31.421 28.738 -0.076 0.000 1.306 27 Q HN 0.900 nan 8.270 nan 0.000 0.449 28 G N -0.160 108.322 108.800 -0.530 0.000 2.344 28 G HA2 0.002 3.961 3.960 -0.001 0.000 0.282 28 G HA3 0.002 3.961 3.960 -0.001 0.000 0.282 28 G C -0.441 174.120 174.900 -0.564 0.000 1.281 28 G CA -0.501 44.339 45.100 -0.432 0.000 0.877 28 G HN 0.379 nan 8.290 nan 0.000 0.494 29 T N 1.366 115.721 114.554 -0.332 0.000 3.145 29 T HA 0.201 4.550 4.350 -0.001 0.000 0.255 29 T C 1.422 176.025 174.700 -0.162 0.000 1.039 29 T CA 0.890 62.856 62.100 -0.223 0.000 0.928 29 T CB -0.423 68.388 68.868 -0.095 0.000 1.029 29 T HN 0.523 nan 8.240 nan 0.000 0.554 30 F N 0.552 120.475 119.950 -0.045 0.000 2.789 30 F HA 0.577 5.103 4.527 -0.001 0.000 0.300 30 F C 1.192 176.971 175.800 -0.034 0.000 1.132 30 F CA -0.119 57.856 58.000 -0.041 0.000 1.404 30 F CB -0.330 38.643 39.000 -0.044 0.000 1.114 30 F HN 0.245 nan 8.300 nan 0.000 0.584 31 G N 0.575 109.134 108.800 -0.402 0.000 2.358 31 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.198 31 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.198 31 G C -1.319 173.399 174.900 -0.303 0.000 1.220 31 G CA -0.640 44.332 45.100 -0.213 0.000 1.187 31 G HN 0.317 nan 8.290 nan 0.000 0.544 32 E N -0.435 119.726 120.200 -0.065 0.000 2.191 32 E HA 0.538 4.887 4.350 -0.001 0.000 0.263 32 E C -0.817 175.778 176.600 -0.008 0.000 0.881 32 E CA -0.644 55.685 56.400 -0.119 0.000 0.757 32 E CB 2.406 32.005 29.700 -0.167 0.000 1.147 32 E HN 0.448 nan 8.360 nan 0.000 0.414 33 V N 4.457 124.376 119.914 0.008 0.000 2.398 33 V HA 0.413 4.533 4.120 -0.001 0.000 0.286 33 V C -0.666 175.365 176.094 -0.106 0.000 1.026 33 V CA -0.584 61.759 62.300 0.072 0.000 0.868 33 V CB 0.405 32.319 31.823 0.151 0.000 0.982 33 V HN 0.523 nan 8.190 nan 0.000 0.443 34 F N 2.990 123.060 119.950 0.200 0.000 2.469 34 F HA 0.511 5.037 4.527 -0.001 0.000 0.332 34 F C 0.358 176.229 175.800 0.118 0.000 1.103 34 F CA -0.796 57.286 58.000 0.138 0.000 0.979 34 F CB 1.792 40.853 39.000 0.101 0.000 1.137 34 F HN 0.333 nan 8.300 nan 0.000 0.463 35 K N 2.329 122.873 120.400 0.240 0.000 2.298 35 K HA 0.744 5.064 4.320 -0.001 0.000 0.280 35 K C -0.812 175.750 176.600 -0.062 0.000 1.032 35 K CA -0.116 56.126 56.287 -0.075 0.000 0.958 35 K CB 0.726 33.004 32.500 -0.369 0.000 0.978 35 K HN 0.827 nan 8.250 nan 0.000 0.472 36 A N 3.808 126.547 122.820 -0.136 0.000 2.552 36 A HA 0.648 4.968 4.320 -0.001 0.000 0.288 36 A C -1.456 176.103 177.584 -0.042 0.000 1.193 36 A CA -0.883 51.113 52.037 -0.069 0.000 0.713 36 A CB 1.537 20.516 19.000 -0.034 0.000 1.305 36 A HN 0.791 nan 8.150 nan 0.000 0.424 37 R N 0.530 121.067 120.500 0.062 0.000 2.515 37 R HA 0.296 4.635 4.340 -0.001 0.000 0.291 37 R C -1.338 175.080 176.300 0.198 0.000 1.046 37 R CA -0.554 55.605 56.100 0.098 0.000 0.914 37 R CB 0.988 31.300 30.300 0.020 0.000 1.191 37 R HN 0.989 nan 8.270 nan 0.000 0.435 38 H N 4.628 123.805 119.070 0.177 0.000 3.004 38 H HA 0.041 4.597 4.556 -0.001 0.000 0.316 38 H C 0.385 175.689 175.328 -0.040 0.000 1.014 38 H CA 0.978 57.050 56.048 0.041 0.000 1.454 38 H CB 0.856 30.639 29.762 0.035 0.000 1.472 38 H HN 0.645 nan 8.280 nan 0.000 0.571 39 R N 3.385 123.699 120.500 -0.310 0.000 2.249 39 R HA -0.108 4.231 4.340 -0.001 0.000 0.230 39 R C 1.537 177.837 176.300 0.000 0.000 1.121 39 R CA 1.185 57.200 56.100 -0.142 0.000 0.997 39 R CB 0.366 30.538 30.300 -0.213 0.000 0.867 39 R HN 0.592 nan 8.270 nan 0.000 0.465 40 K N -1.182 119.339 120.400 0.202 0.000 2.313 40 K HA 0.023 4.342 4.320 -0.001 0.000 0.197 40 K C 1.658 178.343 176.600 0.140 0.000 1.061 40 K CA 1.287 57.688 56.287 0.190 0.000 0.980 40 K CB 0.749 33.387 32.500 0.229 0.000 0.888 40 K HN 0.161 nan 8.250 nan 0.000 0.502 41 T N -3.949 110.712 114.554 0.178 0.000 2.975 41 T HA 0.203 4.553 4.350 -0.001 0.000 0.261 41 T C 1.360 176.087 174.700 0.046 0.000 0.984 41 T CA 0.589 62.702 62.100 0.021 0.000 0.911 41 T CB 0.935 69.720 68.868 -0.138 0.000 1.127 41 T HN 0.247 nan 8.240 nan 0.000 0.514 42 G N 1.615 110.475 108.800 0.100 0.000 2.184 42 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.264 42 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.264 42 G C 0.001 174.952 174.900 0.084 0.000 0.975 42 G CA 0.388 45.533 45.100 0.076 0.000 0.642 42 G HN 0.910 nan 8.290 nan 0.000 0.536 43 Q N 0.795 120.656 119.800 0.101 0.000 2.262 43 Q HA 0.160 4.499 4.340 -0.001 0.000 0.298 43 Q C 0.036 176.121 176.000 0.142 0.000 1.083 43 Q CA 0.264 56.131 55.803 0.107 0.000 0.962 43 Q CB 0.330 29.122 28.738 0.091 0.000 1.104 43 Q HN 0.200 nan 8.270 nan 0.000 0.376 44 K N 3.167 123.623 120.400 0.093 0.000 2.249 44 K HA 0.312 4.632 4.320 -0.001 0.000 0.280 44 K C -0.157 176.516 176.600 0.121 0.000 1.033 44 K CA -0.257 56.052 56.287 0.038 0.000 0.946 44 K CB 1.115 33.586 32.500 -0.047 0.000 1.005 44 K HN 0.524 nan 8.250 nan 0.000 0.469 45 V N -2.225 117.724 119.914 0.058 0.000 3.130 45 V HA 0.858 4.977 4.120 -0.001 0.000 0.310 45 V C -0.779 175.439 176.094 0.206 0.000 1.158 45 V CA -1.399 60.965 62.300 0.107 0.000 1.029 45 V CB 1.976 33.696 31.823 -0.172 0.000 1.057 45 V HN 0.698 nan 8.190 nan 0.000 0.436 46 A N 3.133 126.157 122.820 0.340 0.000 2.276 46 A HA 0.851 5.171 4.320 -0.001 0.000 0.316 46 A C -0.588 177.192 177.584 0.327 0.000 1.229 46 A CA -0.631 51.646 52.037 0.401 0.000 0.851 46 A CB 0.488 19.723 19.000 0.392 0.000 1.165 46 A HN 0.960 nan 8.150 nan 0.000 0.513 47 L N 2.672 124.075 121.223 0.300 0.000 2.287 47 L HA 0.471 4.811 4.340 -0.001 0.000 0.287 47 L C 0.270 177.431 176.870 0.484 0.000 1.022 47 L CA -0.316 54.722 54.840 0.330 0.000 0.814 47 L CB 1.463 43.662 42.059 0.234 0.000 1.217 47 L HN 0.714 nan 8.230 nan 0.000 0.420 48 K N 4.830 125.514 120.400 0.474 0.000 2.521 48 K HA 0.238 4.558 4.320 -0.001 0.000 0.248 48 K C -0.464 176.298 176.600 0.270 0.000 0.978 48 K CA -0.672 55.852 56.287 0.395 0.000 0.947 48 K CB 1.177 33.940 32.500 0.438 0.000 1.165 48 K HN 0.423 nan 8.250 nan 0.000 0.445 49 K N 3.099 123.585 120.400 0.145 0.000 2.401 49 K HA 0.065 4.385 4.320 -0.001 0.000 0.278 49 K C -0.522 176.008 176.600 -0.118 0.000 1.018 49 K CA -0.284 55.837 56.287 -0.277 0.000 0.981 49 K CB 0.795 33.062 32.500 -0.390 0.000 0.933 49 K HN 0.273 nan 8.250 nan 0.000 0.477 50 V N 6.609 126.431 119.914 -0.152 0.000 2.439 50 V HA 0.065 4.184 4.120 -0.001 0.000 0.271 50 V C 0.508 176.522 176.094 -0.134 0.000 1.040 50 V CA -0.330 61.911 62.300 -0.097 0.000 1.002 50 V CB 0.518 32.294 31.823 -0.079 0.000 1.000 50 V HN 0.661 nan 8.190 nan 0.000 0.477 51 L N 6.597 127.756 121.223 -0.107 0.000 2.453 51 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 51 L C 0.731 177.528 176.870 -0.122 0.000 1.182 51 L CA 0.356 55.137 54.840 -0.098 0.000 0.858 51 L CB 0.359 42.375 42.059 -0.072 0.000 1.120 51 L HN 0.578 nan 8.230 nan 0.000 0.474 52 M N 2.517 122.060 119.600 -0.095 0.000 2.911 52 M HA 0.239 4.719 4.480 -0.001 0.000 0.381 52 M C -0.403 175.861 176.300 -0.059 0.000 1.287 52 M CA -0.065 55.182 55.300 -0.088 0.000 0.858 52 M CB 0.299 32.855 32.600 -0.074 0.000 1.385 52 M HN 0.547 nan 8.290 nan 0.000 0.504 53 E N 1.902 122.068 120.200 -0.057 0.000 2.257 53 E HA 0.141 4.491 4.350 -0.001 0.000 0.278 53 E C 0.109 176.685 176.600 -0.039 0.000 1.049 53 E CA -0.156 56.218 56.400 -0.043 0.000 0.876 53 E CB 0.283 29.957 29.700 -0.043 0.000 1.035 53 E HN 0.296 nan 8.360 nan 0.000 0.419 54 N N 3.105 121.787 118.700 -0.030 0.000 2.725 54 N HA -0.159 4.580 4.740 -0.001 0.000 0.251 54 N C -1.062 174.432 175.510 -0.028 0.000 1.031 54 N CA 0.608 53.644 53.050 -0.024 0.000 0.720 54 N CB -0.350 38.124 38.487 -0.021 0.000 0.930 54 N HN 0.512 nan 8.380 nan 0.000 0.543 55 E N 0.840 121.020 120.200 -0.033 0.000 2.035 55 E HA 0.197 4.546 4.350 -0.001 0.000 0.271 55 E C 0.571 177.160 176.600 -0.019 0.000 0.953 55 E CA -0.161 56.217 56.400 -0.037 0.000 0.777 55 E CB 0.819 30.479 29.700 -0.066 0.000 1.104 55 E HN 0.305 nan 8.360 nan 0.000 0.408 56 K N 1.277 121.670 120.400 -0.011 0.000 2.414 56 K HA 0.159 4.479 4.320 -0.001 0.000 0.204 56 K C 0.315 176.920 176.600 0.007 0.000 1.026 56 K CA -0.032 56.255 56.287 -0.000 0.000 1.108 56 K CB 1.124 33.624 32.500 -0.000 0.000 0.855 56 K HN 0.043 nan 8.250 nan 0.000 0.517 57 E N 1.027 121.232 120.200 0.008 0.000 2.869 57 E HA 0.158 4.507 4.350 -0.001 0.000 0.207 57 E C 0.529 177.151 176.600 0.037 0.000 0.986 57 E CA -0.080 56.331 56.400 0.020 0.000 1.131 57 E CB 0.798 30.508 29.700 0.017 0.000 1.098 57 E HN 0.421 nan 8.360 nan 0.000 0.459 58 G N 1.650 110.474 108.800 0.040 0.000 2.562 58 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.250 58 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.250 58 G C -0.185 174.769 174.900 0.091 0.000 1.269 58 G CA -0.308 44.838 45.100 0.077 0.000 0.919 58 G HN 0.323 nan 8.290 nan 0.000 0.574 59 F N 3.467 123.423 119.950 0.010 0.000 2.602 59 F HA 0.459 4.985 4.527 -0.001 0.000 0.385 59 F C -1.185 174.622 175.800 0.012 0.000 1.063 59 F CA -0.708 57.299 58.000 0.011 0.000 1.233 59 F CB 0.505 39.513 39.000 0.013 0.000 1.067 59 F HN 0.280 nan 8.300 nan 0.000 0.564 60 P HA 0.014 nan 4.420 nan 0.000 0.262 60 P C 1.159 178.419 177.300 -0.066 0.000 1.199 60 P CA 0.336 63.296 63.100 -0.234 0.000 0.763 60 P CB 0.550 32.048 31.700 -0.338 0.000 0.790 61 I N 3.184 123.765 120.570 0.019 0.000 2.335 61 I HA -0.265 3.905 4.170 -0.001 0.000 0.251 61 I C 1.725 177.877 176.117 0.058 0.000 1.129 61 I CA 2.096 63.437 61.300 0.068 0.000 1.402 61 I CB -0.041 37.991 38.000 0.052 0.000 1.069 61 I HN 0.383 nan 8.210 nan 0.000 0.424 62 T N -1.345 113.221 114.554 0.019 0.000 2.867 62 T HA 0.001 4.351 4.350 -0.001 0.000 0.268 62 T C 1.898 176.623 174.700 0.042 0.000 1.057 62 T CA 0.823 62.938 62.100 0.025 0.000 1.136 62 T CB -0.480 68.391 68.868 0.006 0.000 0.874 62 T HN 0.376 nan 8.240 nan 0.000 0.466 63 A N 1.449 124.278 122.820 0.015 0.000 1.968 63 A HA 0.272 4.592 4.320 -0.001 0.000 0.217 63 A C 2.411 180.126 177.584 0.219 0.000 1.169 63 A CA 0.853 52.929 52.037 0.065 0.000 0.638 63 A CB -0.789 18.140 19.000 -0.117 0.000 0.812 63 A HN 0.526 nan 8.150 nan 0.000 0.446 64 L N -1.043 120.342 121.223 0.270 0.000 2.017 64 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 64 L C 2.808 179.756 176.870 0.130 0.000 1.073 64 L CA 1.805 56.785 54.840 0.234 0.000 0.745 64 L CB -0.517 41.665 42.059 0.204 0.000 0.894 64 L HN 0.449 nan 8.230 nan 0.000 0.432 65 R N 0.337 120.900 120.500 0.104 0.000 2.082 65 R HA -0.255 4.085 4.340 -0.001 0.000 0.234 65 R C 2.301 178.650 176.300 0.081 0.000 1.136 65 R CA 2.204 58.350 56.100 0.076 0.000 0.935 65 R CB -0.290 30.049 30.300 0.066 0.000 0.842 65 R HN 0.362 nan 8.270 nan 0.000 0.430 66 E N 0.301 120.561 120.200 0.100 0.000 2.070 66 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 66 E C 2.056 178.720 176.600 0.107 0.000 1.004 66 E CA 1.814 58.288 56.400 0.122 0.000 0.805 66 E CB -0.166 29.617 29.700 0.140 0.000 0.744 66 E HN 0.443 nan 8.360 nan 0.000 0.451 67 I N 1.008 121.644 120.570 0.111 0.000 2.286 67 I HA -0.276 3.894 4.170 -0.001 0.000 0.248 67 I C 2.766 178.904 176.117 0.036 0.000 1.115 67 I CA 1.181 62.528 61.300 0.078 0.000 1.392 67 I CB -0.333 37.723 38.000 0.093 0.000 1.065 67 I HN 0.149 nan 8.210 nan 0.000 0.418 68 K N 1.651 122.075 120.400 0.039 0.000 2.057 68 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 68 K C 2.116 178.712 176.600 -0.007 0.000 1.049 68 K CA 1.597 57.892 56.287 0.014 0.000 0.931 68 K CB -0.076 32.436 32.500 0.021 0.000 0.714 68 K HN 0.274 nan 8.250 nan 0.000 0.440 69 I N 1.012 121.578 120.570 -0.007 0.000 2.202 69 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 69 I C 2.097 178.131 176.117 -0.139 0.000 1.091 69 I CA 0.499 61.766 61.300 -0.055 0.000 1.368 69 I CB -0.189 37.799 38.000 -0.020 0.000 1.058 69 I HN 0.134 nan 8.210 nan 0.000 0.410 70 L N 0.390 121.539 121.223 -0.124 0.000 2.079 70 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 70 L C 2.471 179.303 176.870 -0.062 0.000 1.081 70 L CA 1.817 56.584 54.840 -0.122 0.000 0.752 70 L CB -1.107 40.960 42.059 0.013 0.000 0.896 70 L HN 0.315 nan 8.230 nan 0.000 0.433 71 Q N -1.542 118.235 119.800 -0.039 0.000 2.297 71 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 71 Q C 2.099 178.089 176.000 -0.017 0.000 0.962 71 Q CA 0.870 56.658 55.803 -0.026 0.000 0.879 71 Q CB -0.030 28.693 28.738 -0.024 0.000 0.947 71 Q HN 0.403 nan 8.270 nan 0.000 0.462 72 L N -0.326 120.882 121.223 -0.025 0.000 2.168 72 L HA 0.090 4.430 4.340 -0.001 0.000 0.203 72 L C 0.390 177.284 176.870 0.039 0.000 1.078 72 L CA 0.958 55.792 54.840 -0.009 0.000 0.780 72 L CB 0.178 42.217 42.059 -0.032 0.000 0.939 72 L HN 0.010 nan 8.230 nan 0.000 0.451 73 L N 3.155 124.389 121.223 0.017 0.000 2.433 73 L HA 0.200 4.539 4.340 -0.001 0.000 0.284 73 L C -0.446 176.515 176.870 0.152 0.000 1.120 73 L CA -0.067 54.870 54.840 0.160 0.000 0.879 73 L CB -0.208 41.840 42.059 -0.018 0.000 1.232 73 L HN 0.098 nan 8.230 nan 0.000 0.454 74 K N 4.157 124.682 120.400 0.209 0.000 2.527 74 K HA 0.443 4.763 4.320 -0.001 0.000 0.240 74 K C -0.968 175.547 176.600 -0.142 0.000 0.989 74 K CA -0.393 55.917 56.287 0.038 0.000 0.985 74 K CB 1.175 33.705 32.500 0.051 0.000 1.221 74 K HN 0.456 nan 8.250 nan 0.000 0.458 75 H N 0.563 119.430 119.070 -0.338 0.000 3.046 75 H HA 0.068 4.624 4.556 -0.001 0.000 0.361 75 H C 0.260 175.448 175.328 -0.234 0.000 1.235 75 H CA -0.224 55.527 56.048 -0.496 0.000 1.146 75 H CB 2.197 31.297 29.762 -1.103 0.000 1.859 75 H HN 0.457 nan 8.280 nan 0.000 0.548 76 E N 2.336 122.085 120.200 -0.751 0.000 2.209 76 E HA -0.147 4.202 4.350 -0.001 0.000 0.196 76 E C 0.063 176.579 176.600 -0.140 0.000 0.993 76 E CA 1.981 58.149 56.400 -0.387 0.000 0.819 76 E CB 0.063 29.521 29.700 -0.403 0.000 0.745 76 E HN 0.626 nan 8.360 nan 0.000 0.477 77 N N -1.135 117.614 118.700 0.081 0.000 2.204 77 N HA 0.163 4.903 4.740 -0.001 0.000 0.219 77 N C -1.431 174.192 175.510 0.188 0.000 1.151 77 N CA -0.268 52.888 53.050 0.176 0.000 0.867 77 N CB 1.699 40.312 38.487 0.210 0.000 1.043 77 N HN -0.117 nan 8.380 nan 0.000 0.516 78 V N 1.087 121.114 119.914 0.189 0.000 2.513 78 V HA 0.258 4.377 4.120 -0.001 0.000 0.299 78 V C 0.443 176.616 176.094 0.131 0.000 1.035 78 V CA -1.018 61.395 62.300 0.189 0.000 0.889 78 V CB 2.189 34.125 31.823 0.189 0.000 0.988 78 V HN -0.125 nan 8.190 nan 0.000 0.440 79 V N 4.084 124.092 119.914 0.155 0.000 2.928 79 V HA 0.005 4.125 4.120 -0.001 0.000 0.307 79 V C 0.380 176.581 176.094 0.178 0.000 1.105 79 V CA 0.475 62.843 62.300 0.115 0.000 1.223 79 V CB 1.055 32.898 31.823 0.033 0.000 0.930 79 V HN 1.060 nan 8.190 nan 0.000 0.499 80 N N 4.461 123.296 118.700 0.224 0.000 2.476 80 N HA 0.328 5.067 4.740 -0.001 0.000 0.257 80 N C -0.964 174.707 175.510 0.268 0.000 0.970 80 N CA -0.543 52.627 53.050 0.200 0.000 0.938 80 N CB 1.213 39.767 38.487 0.111 0.000 1.144 80 N HN 0.642 nan 8.380 nan 0.000 0.500 81 L N 5.168 126.485 121.223 0.156 0.000 2.433 81 L HA 0.315 4.654 4.340 -0.001 0.000 0.275 81 L C 0.812 177.632 176.870 -0.082 0.000 1.128 81 L CA 0.458 55.218 54.840 -0.134 0.000 0.875 81 L CB 0.169 42.123 42.059 -0.174 0.000 1.171 81 L HN 0.709 nan 8.230 nan 0.000 0.463 82 I N 3.448 123.959 120.570 -0.099 0.000 2.400 82 I HA 0.027 4.197 4.170 -0.001 0.000 0.248 82 I C 0.612 176.720 176.117 -0.015 0.000 1.109 82 I CA 0.656 61.946 61.300 -0.017 0.000 1.425 82 I CB 0.024 38.042 38.000 0.030 0.000 1.094 82 I HN 0.817 nan 8.210 nan 0.000 0.425 83 E N -0.026 120.142 120.200 -0.052 0.000 2.421 83 E HA 0.420 4.770 4.350 -0.001 0.000 0.276 83 E C -1.345 175.237 176.600 -0.031 0.000 1.154 83 E CA -0.766 55.629 56.400 -0.009 0.000 0.883 83 E CB 1.253 30.994 29.700 0.068 0.000 1.429 83 E HN -0.049 nan 8.360 nan 0.000 0.436 84 I N 0.736 121.316 120.570 0.017 0.000 2.465 84 I HA 0.499 4.668 4.170 -0.001 0.000 0.291 84 I C -0.775 175.399 176.117 0.095 0.000 1.014 84 I CA -0.711 60.613 61.300 0.041 0.000 1.093 84 I CB 1.724 39.740 38.000 0.026 0.000 1.267 84 I HN 0.610 nan 8.210 nan 0.000 0.431 85 C N 4.860 124.248 119.300 0.147 0.000 2.719 85 C HA 0.746 5.205 4.460 -0.001 0.000 0.327 85 C C 0.285 175.401 174.990 0.209 0.000 1.238 85 C CA -0.569 58.550 59.018 0.170 0.000 1.727 85 C CB 2.135 29.985 27.740 0.184 0.000 2.256 85 C HN 0.892 nan 8.230 nan 0.000 0.489 86 R N 0.358 120.958 120.500 0.167 0.000 3.236 86 R HA 0.948 5.288 4.340 -0.001 0.000 0.234 86 R C -1.089 175.303 176.300 0.153 0.000 1.541 86 R CA -0.276 55.924 56.100 0.166 0.000 1.038 86 R CB 1.318 31.678 30.300 0.100 0.000 1.587 86 R HN 0.811 nan 8.270 nan 0.000 0.515 99 I N 3.446 124.040 120.570 0.040 0.000 2.498 99 I HA 0.436 4.605 4.170 -0.001 0.000 0.290 99 I C -1.328 174.771 176.117 -0.030 0.000 1.032 99 I CA -0.432 60.936 61.300 0.113 0.000 1.073 99 I CB 1.438 39.581 38.000 0.239 0.000 1.251 99 I HN 0.724 nan 8.210 nan 0.000 0.426 100 Y N 5.283 125.653 120.300 0.116 0.000 2.364 100 Y HA 0.464 5.013 4.550 -0.001 0.000 0.340 100 Y C -0.120 175.816 175.900 0.061 0.000 0.975 100 Y CA -1.000 57.164 58.100 0.106 0.000 1.089 100 Y CB 1.978 40.496 38.460 0.097 0.000 1.192 100 Y HN 0.287 nan 8.280 nan 0.000 0.454 101 L N 4.096 125.422 121.223 0.173 0.000 2.331 101 L HA 0.378 4.717 4.340 -0.001 0.000 0.278 101 L C -0.469 176.322 176.870 -0.132 0.000 1.106 101 L CA -0.294 54.527 54.840 -0.032 0.000 0.824 101 L CB 0.868 42.899 42.059 -0.046 0.000 1.142 101 L HN 0.351 nan 8.230 nan 0.000 0.443 102 V N 4.783 124.513 119.914 -0.306 0.000 2.357 102 V HA 0.460 4.579 4.120 -0.001 0.000 0.284 102 V C -0.176 175.684 176.094 -0.391 0.000 1.018 102 V CA -0.576 61.567 62.300 -0.262 0.000 0.841 102 V CB 0.770 32.468 31.823 -0.208 0.000 0.991 102 V HN 0.394 nan 8.190 nan 0.000 0.437 103 F N 1.125 121.088 119.950 0.021 0.000 2.497 103 F HA 0.497 5.023 4.527 -0.001 0.000 0.331 103 F C 0.766 176.595 175.800 0.049 0.000 1.060 103 F CA -1.010 57.014 58.000 0.041 0.000 0.989 103 F CB 0.772 39.803 39.000 0.052 0.000 1.245 103 F HN 0.357 nan 8.300 nan 0.000 0.486 104 D N 1.216 121.774 120.400 0.264 0.000 2.425 104 D HA 0.004 4.644 4.640 -0.001 0.000 0.247 104 D C -0.506 175.926 176.300 0.221 0.000 1.147 104 D CA 0.221 54.341 54.000 0.199 0.000 0.879 104 D CB 0.545 41.427 40.800 0.137 0.000 1.179 104 D HN 0.227 nan 8.370 nan 0.000 0.456 105 F N 2.626 122.619 119.950 0.070 0.000 2.484 105 F HA 0.146 4.672 4.527 -0.001 0.000 0.360 105 F C -0.169 175.639 175.800 0.012 0.000 1.101 105 F CA -0.751 57.274 58.000 0.041 0.000 1.251 105 F CB 0.447 39.465 39.000 0.030 0.000 1.132 105 F HN 0.213 nan 8.300 nan 0.000 0.570 106 C N 7.046 125.851 119.300 -0.826 0.000 2.293 106 C HA 0.217 4.677 4.460 -0.001 0.000 0.323 106 C C 1.474 175.845 174.990 -1.031 0.000 1.240 106 C CA -0.771 57.858 59.018 -0.647 0.000 1.497 106 C CB 0.534 28.054 27.740 -0.366 0.000 2.171 106 C HN 1.017 nan 8.230 nan 0.000 0.465 107 E N 1.005 120.791 120.200 -0.691 0.000 2.153 107 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 107 E C -0.055 176.197 176.600 -0.581 0.000 0.988 107 E CA 1.216 57.270 56.400 -0.577 0.000 0.811 107 E CB 0.207 29.659 29.700 -0.414 0.000 0.746 107 E HN 0.819 nan 8.360 nan 0.000 0.466 108 H N -0.243 118.730 119.070 -0.162 0.000 2.573 108 H HA 0.229 4.784 4.556 -0.001 0.000 0.351 108 H C -0.725 174.530 175.328 -0.122 0.000 1.163 108 H CA -0.810 55.179 56.048 -0.097 0.000 1.205 108 H CB 1.352 31.085 29.762 -0.048 0.000 1.605 108 H HN 0.058 nan 8.280 nan 0.000 0.525 109 D N 1.809 122.236 120.400 0.046 0.000 2.457 109 D HA 0.030 4.669 4.640 -0.001 0.000 0.240 109 D C 0.601 176.909 176.300 0.013 0.000 1.041 109 D CA -0.795 53.194 54.000 -0.019 0.000 0.861 109 D CB 1.862 42.618 40.800 -0.072 0.000 1.394 109 D HN 0.381 nan 8.370 nan 0.000 0.473 110 L N 2.219 123.432 121.223 -0.017 0.000 2.187 110 L HA -0.039 4.300 4.340 -0.001 0.000 0.213 110 L C 2.179 179.058 176.870 0.015 0.000 1.100 110 L CA 2.091 56.929 54.840 -0.004 0.000 0.765 110 L CB -0.760 41.264 42.059 -0.058 0.000 0.904 110 L HN 0.685 nan 8.230 nan 0.000 0.437 111 A N -0.907 121.914 122.820 0.003 0.000 1.873 111 A HA -0.012 4.308 4.320 -0.001 0.000 0.215 111 A C 2.353 179.964 177.584 0.045 0.000 1.186 111 A CA 1.312 53.366 52.037 0.029 0.000 0.616 111 A CB -1.406 17.606 19.000 0.020 0.000 0.823 111 A HN 0.457 nan 8.150 nan 0.000 0.442 112 G N -0.215 108.609 108.800 0.040 0.000 2.422 112 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.218 112 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.218 112 G C 1.552 176.480 174.900 0.048 0.000 1.146 112 G CA 1.019 46.149 45.100 0.049 0.000 0.769 112 G HN 0.417 nan 8.290 nan 0.000 0.547 113 L N -0.410 120.844 121.223 0.052 0.000 2.056 113 L HA 0.007 4.346 4.340 -0.001 0.000 0.207 113 L C 2.630 179.544 176.870 0.072 0.000 1.078 113 L CA 0.225 55.083 54.840 0.031 0.000 0.749 113 L CB -0.394 41.709 42.059 0.072 0.000 0.901 113 L HN 0.112 nan 8.230 nan 0.000 0.433 114 L N -0.632 120.664 121.223 0.122 0.000 2.353 114 L HA -0.140 4.199 4.340 -0.001 0.000 0.220 114 L C 2.413 179.327 176.870 0.073 0.000 1.133 114 L CA 1.459 56.375 54.840 0.127 0.000 0.798 114 L CB -0.742 41.366 42.059 0.082 0.000 0.922 114 L HN 0.142 nan 8.230 nan 0.000 0.445 115 S N -1.687 114.045 115.700 0.053 0.000 2.468 115 S HA 0.063 4.532 4.470 -0.001 0.000 0.226 115 S C 0.932 175.547 174.600 0.024 0.000 1.051 115 S CA -0.292 57.933 58.200 0.041 0.000 0.943 115 S CB -0.155 63.072 63.200 0.046 0.000 0.810 115 S HN 0.380 nan 8.310 nan 0.000 0.509 116 N N 3.147 121.854 118.700 0.011 0.000 2.429 116 N HA -0.019 4.721 4.740 -0.001 0.000 0.271 116 N C 1.024 176.520 175.510 -0.023 0.000 1.272 116 N CA 0.048 53.093 53.050 -0.008 0.000 0.921 116 N CB 1.015 39.489 38.487 -0.023 0.000 1.128 116 N HN 0.186 nan 8.380 nan 0.000 0.481 117 V N 2.613 122.520 119.914 -0.011 0.000 3.078 117 V HA -0.082 4.038 4.120 -0.001 0.000 0.265 117 V C 1.659 177.734 176.094 -0.031 0.000 1.122 117 V CA 1.230 63.523 62.300 -0.011 0.000 1.141 117 V CB -0.624 31.201 31.823 0.003 0.000 0.735 117 V HN 0.535 nan 8.190 nan 0.000 0.498 118 L N 0.180 121.378 121.223 -0.042 0.000 2.558 118 L HA 0.218 4.558 4.340 -0.001 0.000 0.225 118 L C 0.682 177.491 176.870 -0.101 0.000 1.128 118 L CA 0.138 54.945 54.840 -0.055 0.000 0.868 118 L CB 0.247 42.282 42.059 -0.040 0.000 1.006 118 L HN 0.182 nan 8.230 nan 0.000 0.454 119 V N 0.583 120.410 119.914 -0.144 0.000 2.439 119 V HA 0.257 4.377 4.120 -0.001 0.000 0.282 119 V C -0.003 175.886 176.094 -0.343 0.000 1.039 119 V CA -0.581 61.557 62.300 -0.269 0.000 0.913 119 V CB 1.479 33.103 31.823 -0.332 0.000 0.983 119 V HN 0.146 nan 8.190 nan 0.000 0.460 120 K N 4.191 124.348 120.400 -0.404 0.000 2.378 120 K HA 0.595 4.914 4.320 -0.001 0.000 0.252 120 K C -1.656 174.698 176.600 -0.410 0.000 0.931 120 K CA -0.526 55.572 56.287 -0.315 0.000 0.794 120 K CB 2.326 34.743 32.500 -0.138 0.000 1.181 120 K HN 0.405 nan 8.250 nan 0.000 0.425 121 F N 1.198 121.103 119.950 -0.076 0.000 2.375 121 F HA 0.165 4.692 4.527 -0.001 0.000 0.361 121 F C 0.957 176.717 175.800 -0.068 0.000 1.117 121 F CA -0.587 57.351 58.000 -0.103 0.000 1.037 121 F CB 1.768 40.659 39.000 -0.182 0.000 1.192 121 F HN 0.364 nan 8.300 nan 0.000 0.452 122 T N 3.300 117.931 114.554 0.128 0.000 2.918 122 T HA 0.089 4.439 4.350 -0.001 0.000 0.302 122 T C 1.318 176.074 174.700 0.094 0.000 1.045 122 T CA -0.438 61.718 62.100 0.092 0.000 1.114 122 T CB 0.555 69.454 68.868 0.051 0.000 0.965 122 T HN 0.673 nan 8.240 nan 0.000 0.540 123 L N 4.527 125.817 121.223 0.112 0.000 2.127 123 L HA -0.025 4.314 4.340 -0.001 0.000 0.211 123 L C 2.581 179.479 176.870 0.047 0.000 1.089 123 L CA 2.616 57.540 54.840 0.140 0.000 0.757 123 L CB -0.798 41.381 42.059 0.200 0.000 0.899 123 L HN 0.863 nan 8.230 nan 0.000 0.434 124 S N -2.004 113.702 115.700 0.011 0.000 2.481 124 S HA -0.095 4.375 4.470 -0.001 0.000 0.231 124 S C 1.719 176.298 174.600 -0.034 0.000 0.996 124 S CA 0.875 59.050 58.200 -0.042 0.000 0.942 124 S CB -0.424 62.755 63.200 -0.035 0.000 0.768 124 S HN 0.671 nan 8.310 nan 0.000 0.520 125 E N 0.919 121.121 120.200 0.004 0.000 2.122 125 E HA 0.161 4.511 4.350 -0.001 0.000 0.190 125 E C 1.889 178.467 176.600 -0.035 0.000 0.977 125 E CA 0.772 57.186 56.400 0.023 0.000 0.820 125 E CB -0.165 29.598 29.700 0.105 0.000 0.770 125 E HN 0.531 nan 8.360 nan 0.000 0.462 126 I N 1.485 121.996 120.570 -0.098 0.000 2.264 126 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 126 I C 2.195 178.280 176.117 -0.053 0.000 1.111 126 I CA 1.246 62.396 61.300 -0.250 0.000 1.382 126 I CB -0.317 37.430 38.000 -0.422 0.000 1.060 126 I HN 0.062 nan 8.210 nan 0.000 0.418 127 K N 0.422 120.814 120.400 -0.013 0.000 2.057 127 K HA -0.215 4.104 4.320 -0.001 0.000 0.207 127 K C 2.286 178.946 176.600 0.099 0.000 1.049 127 K CA 1.258 57.508 56.287 -0.061 0.000 0.931 127 K CB -0.185 32.070 32.500 -0.407 0.000 0.714 127 K HN 0.067 nan 8.250 nan 0.000 0.440 128 R N 1.138 121.648 120.500 0.016 0.000 2.090 128 R HA -0.058 4.282 4.340 -0.001 0.000 0.228 128 R C 1.989 178.308 176.300 0.031 0.000 1.110 128 R CA 0.947 57.060 56.100 0.022 0.000 0.973 128 R CB -0.543 29.748 30.300 -0.015 0.000 0.869 128 R HN -0.060 nan 8.270 nan 0.000 0.440 129 V N 0.430 120.339 119.914 -0.009 0.000 2.287 129 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 129 V C 2.229 178.327 176.094 0.007 0.000 1.053 129 V CA 1.798 64.071 62.300 -0.045 0.000 1.027 129 V CB -0.385 31.337 31.823 -0.169 0.000 0.646 129 V HN 0.331 nan 8.190 nan 0.000 0.447 130 M N -0.866 118.790 119.600 0.093 0.000 2.229 130 M HA -0.155 4.325 4.480 -0.001 0.000 0.264 130 M C 2.138 178.599 176.300 0.268 0.000 1.063 130 M CA 1.475 56.895 55.300 0.200 0.000 1.114 130 M CB -1.151 31.639 32.600 0.316 0.000 1.387 130 M HN 0.471 nan 8.290 nan 0.000 0.420 131 Q N 0.038 120.017 119.800 0.298 0.000 2.046 131 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 131 Q C 2.088 178.048 176.000 -0.067 0.000 0.975 131 Q CA 1.396 57.172 55.803 -0.045 0.000 0.836 131 Q CB 0.055 28.748 28.738 -0.074 0.000 0.896 131 Q HN 0.426 nan 8.270 nan 0.000 0.428 132 M N 0.225 119.819 119.600 -0.010 0.000 2.117 132 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 132 M C 2.306 178.613 176.300 0.012 0.000 1.065 132 M CA 1.182 56.482 55.300 0.001 0.000 1.114 132 M CB -0.276 32.324 32.600 0.000 0.000 1.361 132 M HN 0.370 nan 8.290 nan 0.000 0.408 133 L N 0.578 121.802 121.223 0.001 0.000 1.994 133 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 133 L C 2.219 179.083 176.870 -0.011 0.000 1.071 133 L CA 1.521 56.352 54.840 -0.015 0.000 0.745 133 L CB -0.258 41.781 42.059 -0.033 0.000 0.892 133 L HN 0.243 nan 8.230 nan 0.000 0.431 134 L N 0.089 121.313 121.223 0.001 0.000 2.131 134 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 134 L C 2.247 179.124 176.870 0.012 0.000 1.092 134 L CA 1.310 56.152 54.840 0.003 0.000 0.759 134 L CB -0.647 41.406 42.059 -0.010 0.000 0.903 134 L HN 0.428 nan 8.230 nan 0.000 0.435 135 N N 0.178 118.878 118.700 0.001 0.000 2.331 135 N HA -0.108 4.632 4.740 -0.001 0.000 0.180 135 N C 1.765 177.316 175.510 0.069 0.000 1.019 135 N CA 1.234 54.318 53.050 0.057 0.000 0.881 135 N CB -0.067 38.460 38.487 0.068 0.000 0.972 135 N HN 0.233 nan 8.380 nan 0.000 0.435 136 G N 0.230 109.050 108.800 0.034 0.000 2.394 136 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.215 136 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.215 136 G C 1.508 176.384 174.900 -0.040 0.000 1.165 136 G CA 0.353 45.447 45.100 -0.009 0.000 0.784 136 G HN 0.297 nan 8.290 nan 0.000 0.535 137 L N -0.763 120.407 121.223 -0.089 0.000 2.083 137 L HA -0.067 4.272 4.340 -0.001 0.000 0.209 137 L C 2.575 179.256 176.870 -0.314 0.000 1.083 137 L CA 1.129 55.785 54.840 -0.306 0.000 0.752 137 L CB -0.465 41.453 42.059 -0.234 0.000 0.899 137 L HN 0.325 nan 8.230 nan 0.000 0.433 138 Y N -0.378 119.838 120.300 -0.139 0.000 2.224 138 Y HA -0.350 4.200 4.550 -0.001 0.000 0.289 138 Y C 2.598 178.478 175.900 -0.033 0.000 1.146 138 Y CA 1.632 59.712 58.100 -0.034 0.000 1.182 138 Y CB -0.400 38.066 38.460 0.011 0.000 0.983 138 Y HN 0.150 nan 8.280 nan 0.000 0.524 139 Y N 1.127 121.314 120.300 -0.189 0.000 2.133 139 Y HA -0.213 4.336 4.550 -0.000 0.000 0.287 139 Y C 2.383 178.158 175.900 -0.207 0.000 1.134 139 Y CA 2.223 60.155 58.100 -0.279 0.000 1.133 139 Y CB -0.679 37.441 38.460 -0.567 0.000 0.987 139 Y HN 0.266 nan 8.280 nan 0.000 0.502 140 I N -1.992 118.469 120.570 -0.181 0.000 2.394 140 I HA -0.245 3.924 4.170 -0.001 0.000 0.251 140 I C 1.820 177.930 176.117 -0.011 0.000 1.136 140 I CA 1.922 63.153 61.300 -0.114 0.000 1.425 140 I CB -0.881 37.212 38.000 0.155 0.000 1.079 140 I HN 0.244 nan 8.210 nan 0.000 0.425 141 H N 0.534 119.586 119.070 -0.029 0.000 2.428 141 H HA 0.023 4.578 4.556 -0.001 0.000 0.296 141 H C 2.254 177.561 175.328 -0.034 0.000 1.062 141 H CA 0.640 56.740 56.048 0.088 0.000 1.350 141 H CB 0.046 29.845 29.762 0.063 0.000 1.403 141 H HN 0.298 nan 8.280 nan 0.000 0.533 142 R N 0.894 121.287 120.500 -0.179 0.000 2.148 142 R HA -0.038 4.301 4.340 -0.001 0.000 0.227 142 R C 0.849 176.993 176.300 -0.259 0.000 1.103 142 R CA 0.704 56.635 56.100 -0.282 0.000 0.983 142 R CB 0.161 30.177 30.300 -0.474 0.000 0.874 142 R HN 0.398 nan 8.270 nan 0.000 0.451 143 N N 0.846 119.358 118.700 -0.313 0.000 2.313 143 N HA -0.010 4.729 4.740 -0.001 0.000 0.207 143 N C -0.447 174.936 175.510 -0.211 0.000 1.141 143 N CA 0.131 53.008 53.050 -0.288 0.000 0.830 143 N CB 0.688 38.937 38.487 -0.396 0.000 1.008 143 N HN -0.020 nan 8.380 nan 0.000 0.481 144 K N 0.118 120.376 120.400 -0.236 0.000 3.291 144 K HA -0.137 4.182 4.320 -0.001 0.000 0.290 144 K C -0.560 175.894 176.600 -0.242 0.000 1.235 144 K CA 0.568 56.507 56.287 -0.579 0.000 0.848 144 K CB -1.893 30.292 32.500 -0.524 0.000 1.295 144 K HN 0.354 nan 8.250 nan 0.000 0.497 145 I N 1.033 121.739 120.570 0.227 0.000 2.509 145 I HA 0.344 4.514 4.170 -0.001 0.000 0.293 145 I C 0.378 176.805 176.117 0.516 0.000 1.020 145 I CA -0.934 60.575 61.300 0.350 0.000 1.088 145 I CB 1.518 39.634 38.000 0.194 0.000 1.267 145 I HN -0.095 nan 8.210 nan 0.000 0.430 146 L N 5.045 126.489 121.223 0.368 0.000 2.309 146 L HA 0.344 4.683 4.340 -0.001 0.000 0.282 146 L C 1.139 178.139 176.870 0.218 0.000 1.036 146 L CA -0.602 54.373 54.840 0.225 0.000 0.806 146 L CB 1.436 43.525 42.059 0.051 0.000 1.220 146 L HN 0.703 nan 8.230 nan 0.000 0.429 147 H N 4.275 123.414 119.070 0.115 0.000 2.317 147 H HA 0.027 4.583 4.556 -0.001 0.000 0.304 147 H C 0.678 175.957 175.328 -0.082 0.000 1.067 147 H CA 1.367 57.387 56.048 -0.048 0.000 1.352 147 H CB 0.561 30.222 29.762 -0.168 0.000 1.398 147 H HN 0.602 nan 8.280 nan 0.000 0.510 148 R N -0.221 120.346 120.500 0.111 0.000 3.994 148 R HA -0.173 4.166 4.340 -0.001 0.000 0.403 148 R C -0.621 175.699 176.300 0.033 0.000 1.126 148 R CA 1.071 57.184 56.100 0.021 0.000 1.143 148 R CB -1.668 28.621 30.300 -0.017 0.000 1.695 148 R HN 0.326 nan 8.270 nan 0.000 0.555 149 D N 0.045 120.564 120.400 0.198 0.000 2.992 149 D HA 0.167 4.807 4.640 -0.001 0.000 0.372 149 D C -0.190 176.137 176.300 0.045 0.000 1.374 149 D CA -0.224 53.834 54.000 0.097 0.000 0.769 149 D CB 0.354 41.142 40.800 -0.019 0.000 1.215 149 D HN -0.022 nan 8.370 nan 0.000 0.473 150 M N 1.644 121.203 119.600 -0.069 0.000 2.238 150 M HA 0.206 4.685 4.480 -0.001 0.000 0.350 150 M C 0.303 176.306 176.300 -0.496 0.000 1.321 150 M CA 0.566 55.689 55.300 -0.295 0.000 1.097 150 M CB 0.142 32.635 32.600 -0.178 0.000 1.713 150 M HN 0.240 nan 8.290 nan 0.000 0.455 151 K N 0.826 120.836 120.400 -0.649 0.000 2.818 151 K HA 0.472 4.792 4.320 -0.001 0.000 0.287 151 K C -0.118 176.149 176.600 -0.555 0.000 1.061 151 K CA -0.282 55.327 56.287 -1.130 0.000 0.858 151 K CB 0.092 31.942 32.500 -1.084 0.000 1.456 151 K HN 0.354 nan 8.250 nan 0.000 0.364 152 A N 1.294 123.885 122.820 -0.382 0.000 1.927 152 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 152 A C 2.209 179.703 177.584 -0.150 0.000 1.185 152 A CA 2.722 54.669 52.037 -0.150 0.000 0.639 152 A CB -1.153 17.846 19.000 -0.000 0.000 0.820 152 A HN 0.958 nan 8.150 nan 0.000 0.451 153 A N -0.857 121.871 122.820 -0.153 0.000 2.172 153 A HA -0.087 4.232 4.320 -0.001 0.000 0.216 153 A C 1.575 179.044 177.584 -0.191 0.000 1.154 153 A CA 1.481 53.435 52.037 -0.139 0.000 0.701 153 A CB -0.381 18.550 19.000 -0.115 0.000 0.789 153 A HN 0.525 nan 8.150 nan 0.000 0.465 154 N N -0.644 117.924 118.700 -0.220 0.000 2.236 154 N HA 0.139 4.878 4.740 -0.001 0.000 0.196 154 N C -0.495 174.885 175.510 -0.215 0.000 1.114 154 N CA 0.238 53.154 53.050 -0.223 0.000 0.859 154 N CB 0.808 39.168 38.487 -0.211 0.000 0.982 154 N HN 0.172 nan 8.380 nan 0.000 0.493 155 V N 2.514 122.311 119.914 -0.194 0.000 2.383 155 V HA 0.380 4.499 4.120 -0.001 0.000 0.275 155 V C 0.256 176.278 176.094 -0.119 0.000 1.036 155 V CA -0.525 61.681 62.300 -0.156 0.000 0.889 155 V CB 1.345 33.078 31.823 -0.150 0.000 0.985 155 V HN -0.012 nan 8.190 nan 0.000 0.459 156 L N 5.677 126.836 121.223 -0.108 0.000 2.313 156 L HA 0.712 5.051 4.340 -0.001 0.000 0.268 156 L C -0.563 176.272 176.870 -0.058 0.000 1.010 156 L CA -0.752 54.027 54.840 -0.102 0.000 0.814 156 L CB 2.099 44.065 42.059 -0.155 0.000 1.304 156 L HN 0.421 nan 8.230 nan 0.000 0.441 157 I N 0.110 120.665 120.570 -0.025 0.000 2.619 157 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 157 I C 0.098 176.236 176.117 0.035 0.000 1.100 157 I CA -0.519 60.794 61.300 0.022 0.000 1.043 157 I CB 2.483 40.520 38.000 0.062 0.000 1.239 157 I HN 0.663 nan 8.210 nan 0.000 0.420 158 T N 1.083 115.648 114.554 0.019 0.000 2.816 158 T HA 0.266 4.615 4.350 -0.001 0.000 0.282 158 T C 1.103 175.855 174.700 0.086 0.000 0.993 158 T CA -0.453 61.650 62.100 0.004 0.000 0.994 158 T CB 1.564 70.433 68.868 0.002 0.000 1.025 158 T HN 0.704 nan 8.240 nan 0.000 0.529 159 R N 0.072 120.609 120.500 0.062 0.000 2.105 159 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 159 R C 0.749 177.106 176.300 0.095 0.000 1.135 159 R CA 1.845 58.007 56.100 0.104 0.000 0.967 159 R CB -0.437 29.912 30.300 0.082 0.000 0.861 159 R HN 0.659 nan 8.270 nan 0.000 0.442 160 D N -1.002 119.436 120.400 0.062 0.000 2.336 160 D HA 0.092 4.731 4.640 -0.001 0.000 0.229 160 D C 0.726 177.046 176.300 0.034 0.000 1.061 160 D CA 0.977 55.002 54.000 0.042 0.000 0.875 160 D CB 0.466 41.284 40.800 0.029 0.000 0.904 160 D HN 0.527 nan 8.370 nan 0.000 0.525 161 G N 0.284 109.112 108.800 0.047 0.000 2.147 161 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.244 161 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.244 161 G C 0.210 175.120 174.900 0.017 0.000 1.005 161 G CA 0.128 45.248 45.100 0.034 0.000 0.713 161 G HN 0.279 nan 8.290 nan 0.000 0.515 162 V N 1.160 121.082 119.914 0.013 0.000 2.370 162 V HA 0.599 4.719 4.120 -0.001 0.000 0.279 162 V C 0.883 176.975 176.094 -0.003 0.000 1.029 162 V CA -0.722 61.577 62.300 -0.002 0.000 0.870 162 V CB 1.732 33.548 31.823 -0.011 0.000 0.984 162 V HN 0.507 nan 8.190 nan 0.000 0.451 163 L N 5.982 127.202 121.223 -0.006 0.000 2.367 163 L HA 0.472 4.811 4.340 -0.001 0.000 0.275 163 L C -0.275 176.592 176.870 -0.006 0.000 1.129 163 L CA -0.028 54.805 54.840 -0.012 0.000 0.839 163 L CB 0.358 42.406 42.059 -0.018 0.000 1.133 163 L HN 0.505 nan 8.230 nan 0.000 0.453 164 K N 6.750 127.139 120.400 -0.018 0.000 2.463 164 K HA 0.395 4.714 4.320 -0.001 0.000 0.255 164 K C -0.884 175.712 176.600 -0.006 0.000 0.942 164 K CA -0.549 55.740 56.287 0.003 0.000 0.814 164 K CB 2.084 34.576 32.500 -0.013 0.000 1.122 164 K HN 0.674 nan 8.250 nan 0.000 0.425 165 L N 2.342 123.591 121.223 0.043 0.000 2.410 165 L HA 0.270 4.610 4.340 -0.001 0.000 0.273 165 L C 0.251 177.209 176.870 0.146 0.000 1.144 165 L CA 0.127 54.985 54.840 0.029 0.000 0.863 165 L CB 0.716 42.823 42.059 0.081 0.000 1.140 165 L HN 0.756 nan 8.230 nan 0.000 0.463 166 A N 2.685 125.512 122.820 0.012 0.000 2.532 166 A HA 0.571 4.891 4.320 -0.001 0.000 0.290 166 A C -0.766 176.781 177.584 -0.062 0.000 1.143 166 A CA -0.462 51.589 52.037 0.024 0.000 0.728 166 A CB 1.319 20.232 19.000 -0.145 0.000 1.317 166 A HN 0.672 nan 8.150 nan 0.000 0.414 167 D N -1.283 119.085 120.400 -0.054 0.000 4.161 167 D HA -0.144 4.495 4.640 -0.001 0.000 0.246 167 D C -0.775 175.365 176.300 -0.266 0.000 1.064 167 D CA 0.760 54.693 54.000 -0.112 0.000 1.187 167 D CB -1.160 39.530 40.800 -0.183 0.000 0.871 167 D HN 0.462 nan 8.370 nan 0.000 0.413 168 F N 0.394 120.273 119.950 -0.119 0.000 2.668 168 F HA 0.327 4.853 4.527 -0.001 0.000 0.297 168 F C 2.237 177.962 175.800 -0.125 0.000 1.124 168 F CA 0.136 58.021 58.000 -0.191 0.000 1.353 168 F CB 0.687 39.647 39.000 -0.066 0.000 0.992 168 F HN 0.390 nan 8.300 nan 0.000 0.524 169 G N -0.046 108.755 108.800 0.002 0.000 2.462 169 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.220 169 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.220 169 G C 1.392 176.284 174.900 -0.013 0.000 1.121 169 G CA 0.835 45.946 45.100 0.018 0.000 0.758 169 G HN 0.317 nan 8.290 nan 0.000 0.559 170 L N 0.474 121.648 121.223 -0.081 0.000 2.640 170 L HA 0.511 4.850 4.340 -0.001 0.000 0.230 170 L C 1.758 178.591 176.870 -0.060 0.000 1.123 170 L CA 0.001 54.803 54.840 -0.063 0.000 0.900 170 L CB 0.211 42.224 42.059 -0.076 0.000 1.146 170 L HN 0.204 nan 8.230 nan 0.000 0.484 171 A N 0.671 123.446 122.820 -0.076 0.000 2.492 171 A HA 0.431 4.750 4.320 -0.001 0.000 0.236 171 A C 0.425 178.040 177.584 0.052 0.000 1.078 171 A CA 0.165 52.203 52.037 0.000 0.000 0.773 171 A CB 0.176 19.283 19.000 0.180 0.000 1.023 171 A HN 0.336 nan 8.150 nan 0.000 0.504 172 R N 0.221 120.762 120.500 0.068 0.000 2.594 172 R HA 0.543 4.883 4.340 -0.001 0.000 0.265 172 R C -0.724 175.606 176.300 0.050 0.000 1.070 172 R CA -0.151 55.968 56.100 0.031 0.000 0.909 172 R CB 1.150 31.431 30.300 -0.032 0.000 1.243 172 R HN 1.210 nan 8.270 nan 0.000 0.455 173 A N 3.209 126.043 122.820 0.023 0.000 2.386 173 A HA 0.522 4.841 4.320 -0.001 0.000 0.248 173 A C -0.531 177.062 177.584 0.014 0.000 1.082 173 A CA -0.220 51.830 52.037 0.021 0.000 0.789 173 A CB 0.010 18.997 19.000 -0.022 0.000 1.025 173 A HN 0.579 nan 8.150 nan 0.000 0.490 174 F N 0.144 120.036 119.950 -0.096 0.000 2.691 174 F HA 0.883 5.409 4.527 -0.001 0.000 0.334 174 F C 0.073 175.908 175.800 0.058 0.000 1.107 174 F CA -0.204 57.759 58.000 -0.061 0.000 0.991 174 F CB 1.178 40.116 39.000 -0.102 0.000 1.400 174 F HN 0.920 nan 8.300 nan 0.000 0.503 175 S N 0.405 116.226 115.700 0.201 0.000 2.680 175 S HA 0.645 5.114 4.470 -0.001 0.000 0.276 175 S C -2.115 172.598 174.600 0.189 0.000 1.189 175 S CA -0.760 57.457 58.200 0.028 0.000 0.909 175 S CB 1.316 64.516 63.200 0.001 0.000 1.227 175 S HN 1.261 nan 8.310 nan 0.000 0.501 176 L N 1.347 122.622 121.223 0.088 0.000 2.470 176 L HA 0.821 5.160 4.340 -0.001 0.000 0.256 176 L C 0.209 177.099 176.870 0.034 0.000 1.357 176 L CA -0.003 54.886 54.840 0.081 0.000 0.902 176 L CB 0.245 42.356 42.059 0.087 0.000 1.121 176 L HN 1.143 nan 8.230 nan 0.000 0.507 183 N N 1.489 120.035 118.700 -0.256 0.000 2.441 183 N HA 0.110 4.850 4.740 -0.001 0.000 0.251 183 N C 0.196 175.414 175.510 -0.488 0.000 1.242 183 N CA 0.222 52.955 53.050 -0.529 0.000 0.898 183 N CB 0.889 38.834 38.487 -0.902 0.000 1.100 183 N HN 0.297 nan 8.380 nan 0.000 0.443 184 R N 2.045 122.234 120.500 -0.519 0.000 3.335 184 R HA 0.182 4.522 4.340 -0.001 0.000 0.337 184 R C -0.453 175.752 176.300 -0.158 0.000 1.283 184 R CA -0.399 55.547 56.100 -0.257 0.000 1.246 184 R CB 0.040 30.264 30.300 -0.126 0.000 1.464 184 R HN 0.462 nan 8.270 nan 0.000 0.607 188 R N 2.410 122.946 120.500 0.061 0.000 4.113 188 R HA 0.149 4.488 4.340 -0.001 0.000 0.179 188 R C -0.345 175.968 176.300 0.023 0.000 1.781 188 R CA 0.040 56.159 56.100 0.031 0.000 1.402 188 R CB -0.055 30.261 30.300 0.025 0.000 1.375 188 R HN 0.090 nan 8.270 nan 0.000 0.786 189 V N -2.482 117.436 119.914 0.007 0.000 2.960 189 V HA 0.641 4.761 4.120 -0.001 0.000 0.315 189 V C 0.096 176.171 176.094 -0.032 0.000 1.087 189 V CA -1.259 61.034 62.300 -0.011 0.000 0.982 189 V CB 2.084 33.903 31.823 -0.008 0.000 1.039 189 V HN 0.174 nan 8.190 nan 0.000 0.437 190 V N 0.250 120.152 119.914 -0.019 0.000 3.478 190 V HA -0.135 3.984 4.120 -0.001 0.000 0.498 190 V C 0.456 176.564 176.094 0.024 0.000 0.682 190 V CA 0.383 62.687 62.300 0.007 0.000 2.047 190 V CB -1.702 30.132 31.823 0.017 0.000 2.481 190 V HN 1.594 nan 8.190 nan 0.000 0.507 191 T N 4.146 118.721 114.554 0.034 0.000 2.946 191 T HA 0.309 4.658 4.350 -0.001 0.000 0.311 191 T C 1.029 175.775 174.700 0.076 0.000 1.063 191 T CA 0.118 62.227 62.100 0.015 0.000 1.139 191 T CB 0.893 69.757 68.868 -0.007 0.000 0.994 191 T HN 1.107 nan 8.240 nan 0.000 0.547 192 L N 1.487 122.707 121.223 -0.006 0.000 2.034 192 L HA -0.121 4.218 4.340 -0.001 0.000 0.217 192 L C 2.011 179.025 176.870 0.239 0.000 1.077 192 L CA 1.992 56.877 54.840 0.077 0.000 0.769 192 L CB -1.102 40.986 42.059 0.049 0.000 0.890 192 L HN 0.804 nan 8.230 nan 0.000 0.435 193 W N -1.271 120.051 121.300 0.037 0.000 2.402 193 W HA -0.142 4.518 4.660 -0.001 0.000 0.286 193 W C 2.281 178.669 176.519 -0.219 0.000 1.221 193 W CA 0.734 57.998 57.345 -0.135 0.000 1.257 193 W CB -1.276 28.021 29.460 -0.271 0.000 1.120 193 W HN 0.294 nan 8.180 nan 0.000 0.551 194 Y N -0.700 119.770 120.300 0.283 0.000 2.458 194 Y HA 0.235 4.784 4.550 -0.001 0.000 0.256 194 Y C 1.382 177.460 175.900 0.296 0.000 1.159 194 Y CA -0.458 57.795 58.100 0.255 0.000 1.261 194 Y CB -0.306 38.241 38.460 0.144 0.000 1.119 194 Y HN -0.341 nan 8.280 nan 0.000 0.524 195 R N 3.243 123.922 120.500 0.298 0.000 2.491 195 R HA 0.131 4.470 4.340 -0.001 0.000 0.283 195 R C -2.691 173.554 176.300 -0.093 0.000 1.072 195 R CA -1.548 54.611 56.100 0.098 0.000 1.048 195 R CB 0.350 30.668 30.300 0.030 0.000 0.983 195 R HN -0.034 nan 8.270 nan 0.000 0.450 196 P HA 0.236 nan 4.420 nan 0.000 0.282 196 P C -2.479 174.362 177.300 -0.765 0.000 1.259 196 P CA -1.861 60.483 63.100 -1.259 0.000 0.826 196 P CB 1.027 32.203 31.700 -0.874 0.000 1.064 197 P HA -0.211 nan 4.420 nan 0.000 0.216 197 P C 1.243 178.480 177.300 -0.104 0.000 1.153 197 P CA 1.764 64.659 63.100 -0.342 0.000 0.858 197 P CB -0.103 31.438 31.700 -0.265 0.000 0.789 198 E N -0.155 119.987 120.200 -0.098 0.000 2.065 198 E HA -0.196 4.153 4.350 -0.001 0.000 0.201 198 E C 2.052 178.593 176.600 -0.099 0.000 1.016 198 E CA 1.228 57.628 56.400 -0.001 0.000 0.818 198 E CB -1.302 28.378 29.700 -0.032 0.000 0.749 198 E HN 0.219 nan 8.360 nan 0.000 0.453 199 L N 0.256 121.391 121.223 -0.147 0.000 2.083 199 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 199 L C 2.410 179.234 176.870 -0.076 0.000 1.083 199 L CA 0.869 55.643 54.840 -0.110 0.000 0.752 199 L CB -0.479 41.482 42.059 -0.163 0.000 0.899 199 L HN 0.169 nan 8.230 nan 0.000 0.433 200 L N -0.586 120.583 121.223 -0.090 0.000 2.109 200 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 200 L C 2.236 179.076 176.870 -0.051 0.000 1.086 200 L CA 0.859 55.666 54.840 -0.056 0.000 0.760 200 L CB -0.320 41.708 42.059 -0.053 0.000 0.910 200 L HN 0.270 nan 8.230 nan 0.000 0.437 201 L N 0.003 121.177 121.223 -0.081 0.000 2.622 201 L HA 0.039 4.379 4.340 -0.001 0.000 0.233 201 L C 1.307 178.106 176.870 -0.118 0.000 1.156 201 L CA 0.667 55.439 54.840 -0.115 0.000 0.866 201 L CB -0.557 41.365 42.059 -0.229 0.000 0.980 201 L HN 0.569 nan 8.230 nan 0.000 0.448 202 G N 0.248 109.002 108.800 -0.077 0.000 2.141 202 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.231 202 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.231 202 G C 0.163 175.058 174.900 -0.008 0.000 0.984 202 G CA 0.080 45.167 45.100 -0.022 0.000 0.660 202 G HN 0.377 nan 8.290 nan 0.000 0.525 203 E N 0.114 120.276 120.200 -0.062 0.000 2.437 203 E HA 0.461 4.810 4.350 -0.001 0.000 0.263 203 E C 1.428 178.130 176.600 0.170 0.000 1.030 203 E CA 0.455 56.862 56.400 0.012 0.000 0.934 203 E CB 0.213 29.918 29.700 0.009 0.000 0.943 203 E HN 0.459 nan 8.360 nan 0.000 0.444 204 R N 2.011 122.595 120.500 0.141 0.000 2.556 204 R HA 0.117 4.456 4.340 -0.001 0.000 0.276 204 R C -0.492 175.721 176.300 -0.146 0.000 0.931 204 R CA -0.038 56.096 56.100 0.056 0.000 1.061 204 R CB 0.612 30.927 30.300 0.025 0.000 1.432 204 R HN 0.394 nan 8.270 nan 0.000 0.547 205 D N 1.307 121.678 120.400 -0.048 0.000 2.505 205 D HA 0.134 4.774 4.640 -0.001 0.000 0.242 205 D C -0.849 175.465 176.300 0.023 0.000 1.136 205 D CA -0.377 53.555 54.000 -0.115 0.000 0.954 205 D CB -0.010 40.773 40.800 -0.029 0.000 1.002 205 D HN 0.114 nan 8.370 nan 0.000 0.512 206 Y N 0.111 120.488 120.300 0.129 0.000 2.876 206 Y HA 0.907 5.457 4.550 0.000 0.000 0.317 206 Y C 0.351 176.279 175.900 0.047 0.000 1.369 206 Y CA -1.129 57.014 58.100 0.072 0.000 1.101 206 Y CB 1.000 39.477 38.460 0.029 0.000 1.346 206 Y HN 0.124 nan 8.280 nan 0.000 0.505 207 G N -1.039 107.919 108.800 0.262 0.000 2.726 207 G HA2 0.359 4.319 3.960 -0.001 0.000 0.198 207 G HA3 0.359 4.319 3.960 -0.001 0.000 0.198 207 G C -2.606 172.093 174.900 -0.334 0.000 1.195 207 G CA -0.832 44.166 45.100 -0.170 0.000 0.951 207 G HN 0.326 nan 8.290 nan 0.000 0.532 208 P HA -0.011 nan 4.420 nan 0.000 0.217 208 P C -1.519 175.587 177.300 -0.323 0.000 1.148 208 P CA 1.676 64.311 63.100 -0.776 0.000 0.834 208 P CB -0.505 30.677 31.700 -0.864 0.000 0.783 209 P HA -0.139 nan 4.420 nan 0.000 0.221 209 P C 1.538 178.825 177.300 -0.023 0.000 1.145 209 P CA 1.013 64.079 63.100 -0.057 0.000 0.795 209 P CB -0.814 30.856 31.700 -0.050 0.000 0.775 210 I N -3.306 117.209 120.570 -0.091 0.000 2.394 210 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 210 I C 1.304 177.441 176.117 0.033 0.000 1.136 210 I CA 1.775 63.020 61.300 -0.091 0.000 1.425 210 I CB -0.721 37.111 38.000 -0.279 0.000 1.079 210 I HN -0.218 nan 8.210 nan 0.000 0.425 211 D N 1.600 122.026 120.400 0.044 0.000 2.183 211 D HA -0.024 4.616 4.640 -0.001 0.000 0.203 211 D C 2.342 178.714 176.300 0.120 0.000 0.969 211 D CA 1.239 55.302 54.000 0.105 0.000 0.842 211 D CB -0.108 40.817 40.800 0.207 0.000 0.957 211 D HN 0.438 nan 8.370 nan 0.000 0.484 212 L N -0.162 121.145 121.223 0.140 0.000 2.156 212 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 212 L C 2.455 179.396 176.870 0.118 0.000 1.095 212 L CA 0.505 55.416 54.840 0.118 0.000 0.770 212 L CB -0.222 41.907 42.059 0.116 0.000 0.914 212 L HN 0.197 nan 8.230 nan 0.000 0.439 213 W N 1.501 122.788 121.300 -0.022 0.000 2.335 213 W HA -0.182 4.478 4.660 -0.001 0.000 0.311 213 W C 2.024 178.554 176.519 0.017 0.000 1.213 213 W CA 1.985 59.316 57.345 -0.023 0.000 1.274 213 W CB -0.413 29.021 29.460 -0.043 0.000 1.148 213 W HN 0.216 nan 8.180 nan 0.000 0.498 214 G N 0.557 109.499 108.800 0.237 0.000 2.440 214 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 214 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 214 G C 1.735 176.667 174.900 0.053 0.000 1.154 214 G CA 1.960 47.171 45.100 0.185 0.000 0.767 214 G HN 0.389 nan 8.290 nan 0.000 0.552 215 A N 0.905 123.724 122.820 -0.001 0.000 1.940 215 A HA 0.107 4.426 4.320 -0.001 0.000 0.219 215 A C 2.708 180.246 177.584 -0.075 0.000 1.176 215 A CA 2.194 54.209 52.037 -0.037 0.000 0.631 215 A CB -1.116 17.874 19.000 -0.016 0.000 0.814 215 A HN 0.563 nan 8.150 nan 0.000 0.446 216 G N -0.695 108.022 108.800 -0.138 0.000 2.459 216 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 216 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 216 G C 1.621 176.378 174.900 -0.239 0.000 1.183 216 G CA 1.374 46.332 45.100 -0.236 0.000 0.776 216 G HN 0.539 nan 8.290 nan 0.000 0.552 217 C N 0.418 119.564 119.300 -0.257 0.000 2.413 217 C HA 0.008 4.467 4.460 -0.001 0.000 0.276 217 C C 2.852 177.823 174.990 -0.031 0.000 1.236 217 C CA 0.570 59.479 59.018 -0.181 0.000 1.735 217 C CB -1.102 26.548 27.740 -0.149 0.000 2.031 217 C HN 0.470 nan 8.230 nan 0.000 0.474 218 I N 0.397 121.003 120.570 0.059 0.000 2.226 218 I HA -0.288 3.882 4.170 -0.001 0.000 0.245 218 I C 2.696 178.777 176.117 -0.061 0.000 1.100 218 I CA 1.680 63.001 61.300 0.036 0.000 1.374 218 I CB -0.459 37.530 38.000 -0.020 0.000 1.057 218 I HN 0.399 nan 8.210 nan 0.000 0.413 219 M N 0.690 120.245 119.600 -0.075 0.000 2.086 219 M HA -0.227 4.252 4.480 -0.001 0.000 0.261 219 M C 2.472 178.795 176.300 0.037 0.000 1.067 219 M CA 2.240 57.497 55.300 -0.071 0.000 1.116 219 M CB -0.141 32.417 32.600 -0.071 0.000 1.348 219 M HN 0.273 nan 8.290 nan 0.000 0.407 220 A N -0.036 122.798 122.820 0.023 0.000 1.908 220 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 220 A C 1.867 179.487 177.584 0.059 0.000 1.181 220 A CA 2.173 54.256 52.037 0.078 0.000 0.627 220 A CB -1.012 17.940 19.000 -0.079 0.000 0.818 220 A HN 0.711 nan 8.150 nan 0.000 0.445 221 E N -0.768 119.408 120.200 -0.040 0.000 2.219 221 E HA -0.212 4.138 4.350 -0.001 0.000 0.198 221 E C 1.838 178.375 176.600 -0.104 0.000 0.998 221 E CA 1.465 57.827 56.400 -0.065 0.000 0.818 221 E CB -0.154 29.531 29.700 -0.025 0.000 0.741 221 E HN 0.521 nan 8.360 nan 0.000 0.477 222 M N -0.899 118.571 119.600 -0.217 0.000 2.358 222 M HA -0.168 4.311 4.480 -0.001 0.000 0.264 222 M C 1.340 177.352 176.300 -0.480 0.000 1.064 222 M CA 1.080 56.075 55.300 -0.509 0.000 1.093 222 M CB -0.462 31.598 32.600 -0.901 0.000 1.401 222 M HN 0.388 nan 8.290 nan 0.000 0.440 223 W N -0.056 121.194 121.300 -0.083 0.000 2.777 223 W HA 0.077 4.737 4.660 -0.001 0.000 0.260 223 W C 2.274 178.769 176.519 -0.039 0.000 1.194 223 W CA 1.335 58.672 57.345 -0.014 0.000 1.447 223 W CB -0.676 28.791 29.460 0.012 0.000 1.009 223 W HN 0.322 nan 8.180 nan 0.000 0.613 224 T N -1.874 112.690 114.554 0.017 0.000 3.088 224 T HA 0.048 4.398 4.350 -0.001 0.000 0.259 224 T C 1.281 175.905 174.700 -0.127 0.000 1.122 224 T CA 0.444 62.379 62.100 -0.275 0.000 1.095 224 T CB 0.122 68.678 68.868 -0.518 0.000 0.930 224 T HN -0.150 nan 8.240 nan 0.000 0.508 225 R N -0.230 120.244 120.500 -0.043 0.000 3.943 225 R HA -0.129 4.210 4.340 -0.001 0.000 0.459 225 R C 0.227 176.514 176.300 -0.023 0.000 0.939 225 R CA 1.295 57.391 56.100 -0.006 0.000 1.515 225 R CB -2.533 27.783 30.300 0.027 0.000 2.164 225 R HN 0.586 nan 8.270 nan 0.000 0.516 226 S N 0.509 116.161 115.700 -0.079 0.000 2.521 226 S HA 0.621 5.090 4.470 -0.001 0.000 0.295 226 S C -2.682 171.839 174.600 -0.131 0.000 1.098 226 S CA -1.626 56.524 58.200 -0.084 0.000 0.999 226 S CB 1.929 65.061 63.200 -0.113 0.000 1.034 226 S HN -0.167 nan 8.310 nan 0.000 0.483 227 P HA 0.060 nan 4.420 nan 0.000 0.263 227 P C 0.665 177.761 177.300 -0.339 0.000 1.175 227 P CA 0.245 63.225 63.100 -0.200 0.000 0.761 227 P CB 0.090 31.710 31.700 -0.134 0.000 0.794 228 I N -0.493 119.877 120.570 -0.332 0.000 3.030 228 I HA 0.190 4.360 4.170 -0.001 0.000 0.270 228 I C 0.657 176.579 176.117 -0.324 0.000 1.211 228 I CA 1.014 62.131 61.300 -0.305 0.000 1.479 228 I CB -0.183 37.663 38.000 -0.256 0.000 1.105 228 I HN 0.140 nan 8.210 nan 0.000 0.447 229 M N 2.420 121.786 119.600 -0.390 0.000 2.066 229 M HA 0.326 4.805 4.480 -0.001 0.000 0.264 229 M C -0.741 175.192 176.300 -0.613 0.000 0.886 229 M CA 0.036 55.113 55.300 -0.371 0.000 0.810 229 M CB 1.550 34.027 32.600 -0.205 0.000 1.451 229 M HN 0.135 nan 8.290 nan 0.000 0.373 230 Q N 1.667 120.982 119.800 -0.808 0.000 3.247 230 Q HA 0.234 4.573 4.340 -0.001 0.000 0.326 230 Q C 0.801 176.454 176.000 -0.578 0.000 1.402 230 Q CA -0.466 54.495 55.803 -1.403 0.000 0.994 230 Q CB 0.335 28.326 28.738 -1.246 0.000 1.647 230 Q HN 0.781 nan 8.270 nan 0.000 0.523 231 G N 0.971 109.604 108.800 -0.278 0.000 2.630 231 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.236 231 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.236 231 G C 0.570 175.697 174.900 0.379 0.000 1.248 231 G CA -0.208 44.870 45.100 -0.037 0.000 0.844 231 G HN 0.352 nan 8.290 nan 0.000 0.588 232 N N -1.450 117.548 118.700 0.497 0.000 2.499 232 N HA 0.058 4.797 4.740 -0.001 0.000 0.182 232 N C 1.151 176.799 175.510 0.231 0.000 1.034 232 N CA 1.313 54.582 53.050 0.365 0.000 0.882 232 N CB 0.490 39.143 38.487 0.277 0.000 1.125 232 N HN 0.669 nan 8.380 nan 0.000 0.436 233 T N -2.542 112.144 114.554 0.220 0.000 2.831 233 T HA 0.383 4.732 4.350 -0.001 0.000 0.287 233 T C 0.648 175.420 174.700 0.121 0.000 1.070 233 T CA -0.648 61.533 62.100 0.135 0.000 1.010 233 T CB 1.269 70.194 68.868 0.095 0.000 1.264 233 T HN -0.003 nan 8.240 nan 0.000 0.532 234 E N 0.442 120.688 120.200 0.077 0.000 2.160 234 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 234 E C 2.065 178.696 176.600 0.050 0.000 0.991 234 E CA 1.633 58.066 56.400 0.054 0.000 0.810 234 E CB -0.158 29.561 29.700 0.031 0.000 0.742 234 E HN 0.766 nan 8.360 nan 0.000 0.466 235 Q N -0.283 119.556 119.800 0.064 0.000 2.302 235 Q HA -0.059 4.280 4.340 -0.001 0.000 0.202 235 Q C 2.052 178.112 176.000 0.101 0.000 0.936 235 Q CA 0.876 56.714 55.803 0.058 0.000 0.886 235 Q CB -0.304 28.459 28.738 0.042 0.000 0.986 235 Q HN 0.404 nan 8.270 nan 0.000 0.487 236 H N 0.250 119.335 119.070 0.024 0.000 2.470 236 H HA -0.047 4.508 4.556 -0.001 0.000 0.289 236 H C 1.900 177.247 175.328 0.033 0.000 1.033 236 H CA 1.181 57.244 56.048 0.025 0.000 1.331 236 H CB 0.620 30.400 29.762 0.031 0.000 1.414 236 H HN 0.273 nan 8.280 nan 0.000 0.545 237 Q N 1.153 120.930 119.800 -0.039 0.000 1.990 237 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 237 Q C 2.581 178.556 176.000 -0.042 0.000 0.980 237 Q CA 1.462 57.225 55.803 -0.067 0.000 0.832 237 Q CB -0.499 28.264 28.738 0.041 0.000 0.897 237 Q HN 0.506 nan 8.270 nan 0.000 0.427 238 L N 0.026 121.248 121.223 -0.001 0.000 2.089 238 L HA -0.283 4.057 4.340 -0.001 0.000 0.213 238 L C 2.316 179.191 176.870 0.008 0.000 1.079 238 L CA 1.322 56.166 54.840 0.008 0.000 0.758 238 L CB -0.639 41.424 42.059 0.006 0.000 0.891 238 L HN 0.415 nan 8.230 nan 0.000 0.433 239 A N -0.317 122.504 122.820 0.001 0.000 1.858 239 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 239 A C 2.193 179.766 177.584 -0.019 0.000 1.190 239 A CA 1.510 53.553 52.037 0.011 0.000 0.617 239 A CB -0.800 18.239 19.000 0.064 0.000 0.827 239 A HN 0.370 nan 8.150 nan 0.000 0.443 240 L N -0.430 120.734 121.223 -0.099 0.000 2.127 240 L HA -0.193 4.147 4.340 -0.001 0.000 0.211 240 L C 2.402 179.245 176.870 -0.045 0.000 1.089 240 L CA 1.068 55.835 54.840 -0.122 0.000 0.757 240 L CB -0.361 41.542 42.059 -0.260 0.000 0.899 240 L HN 0.432 nan 8.230 nan 0.000 0.434 241 I N -1.428 119.145 120.570 0.005 0.000 2.315 241 I HA -0.243 3.927 4.170 -0.001 0.000 0.248 241 I C 2.463 178.631 176.117 0.085 0.000 1.117 241 I CA 0.912 62.265 61.300 0.088 0.000 1.404 241 I CB -0.116 37.970 38.000 0.144 0.000 1.071 241 I HN 0.163 nan 8.210 nan 0.000 0.419 242 S N 0.301 116.036 115.700 0.058 0.000 2.387 242 S HA -0.176 4.294 4.470 -0.001 0.000 0.226 242 S C 1.666 176.290 174.600 0.041 0.000 1.026 242 S CA 1.024 59.260 58.200 0.060 0.000 0.972 242 S CB -0.206 63.023 63.200 0.049 0.000 0.814 242 S HN 0.495 nan 8.310 nan 0.000 0.477 243 Q N 0.105 119.918 119.800 0.021 0.000 2.515 243 Q HA 0.189 4.528 4.340 -0.001 0.000 0.214 243 Q C 1.272 177.272 176.000 0.001 0.000 0.971 243 Q CA 0.359 56.167 55.803 0.009 0.000 0.952 243 Q CB 0.023 28.761 28.738 0.000 0.000 0.999 243 Q HN 0.351 nan 8.270 nan 0.000 0.524 244 L N -2.785 118.444 121.223 0.009 0.000 2.815 244 L HA 0.168 4.507 4.340 -0.001 0.000 0.241 244 L C 1.026 177.903 176.870 0.012 0.000 1.047 244 L CA 0.673 55.511 54.840 -0.004 0.000 0.939 244 L CB 0.732 42.774 42.059 -0.028 0.000 1.490 244 L HN 0.077 nan 8.230 nan 0.000 0.510 245 C N 0.922 120.252 119.300 0.050 0.000 3.070 245 C HA 0.783 5.243 4.460 -0.001 0.000 0.280 245 C C 1.139 176.175 174.990 0.077 0.000 1.264 245 C CA -0.055 59.007 59.018 0.074 0.000 1.690 245 C CB -1.234 26.598 27.740 0.152 0.000 2.049 245 C HN 0.765 nan 8.230 nan 0.000 0.636 246 G N 1.275 110.116 108.800 0.068 0.000 2.661 246 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.685 246 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.685 246 G C -0.235 174.722 174.900 0.094 0.000 1.298 246 G CA -0.323 44.820 45.100 0.072 0.000 0.855 246 G HN 0.737 nan 8.290 nan 0.000 0.560 247 S N -1.118 114.640 115.700 0.096 0.000 2.614 247 S HA 0.647 5.116 4.470 -0.001 0.000 0.265 247 S C 0.670 175.374 174.600 0.173 0.000 1.303 247 S CA -0.318 57.952 58.200 0.117 0.000 1.000 247 S CB 1.339 64.599 63.200 0.101 0.000 0.935 247 S HN 0.996 nan 8.310 nan 0.000 0.551 248 I N 2.329 123.033 120.570 0.222 0.000 2.243 248 I HA 0.207 4.377 4.170 -0.001 0.000 0.289 248 I C 0.367 176.662 176.117 0.297 0.000 1.140 248 I CA -0.229 61.256 61.300 0.309 0.000 1.289 248 I CB -0.482 37.721 38.000 0.338 0.000 1.498 248 I HN 0.751 nan 8.210 nan 0.000 0.561 249 T N 0.767 115.440 114.554 0.198 0.000 2.912 249 T HA 0.411 4.760 4.350 -0.001 0.000 0.288 249 T C -2.133 172.594 174.700 0.044 0.000 1.030 249 T CA -2.270 59.883 62.100 0.088 0.000 1.020 249 T CB 1.992 70.922 68.868 0.103 0.000 1.056 249 T HN -0.002 nan 8.240 nan 0.000 0.480 250 P HA -0.023 nan 4.420 nan 0.000 0.229 250 P C 0.991 178.313 177.300 0.037 0.000 1.150 250 P CA 0.644 63.722 63.100 -0.037 0.000 0.765 250 P CB 0.149 31.788 31.700 -0.102 0.000 0.783 251 E N -0.642 119.589 120.200 0.052 0.000 2.230 251 E HA -0.059 4.290 4.350 -0.001 0.000 0.192 251 E C 1.360 178.012 176.600 0.087 0.000 0.987 251 E CA 0.694 57.130 56.400 0.060 0.000 0.841 251 E CB 0.067 29.798 29.700 0.051 0.000 0.783 251 E HN 0.024 nan 8.360 nan 0.000 0.481 252 V N -0.049 119.941 119.914 0.127 0.000 3.085 252 V HA 0.037 4.157 4.120 -0.001 0.000 0.245 252 V C 0.077 176.304 176.094 0.222 0.000 1.114 252 V CA 0.377 62.766 62.300 0.149 0.000 1.108 252 V CB 0.564 32.480 31.823 0.154 0.000 0.798 252 V HN 0.389 nan 8.190 nan 0.000 0.471 253 W N 2.897 124.210 121.300 0.021 0.000 2.237 253 W HA 0.488 5.147 4.660 -0.001 0.000 0.289 253 W C -3.156 173.369 176.519 0.010 0.000 0.988 253 W CA -3.527 53.832 57.345 0.023 0.000 1.671 253 W CB 0.316 29.793 29.460 0.029 0.000 1.746 253 W HN 0.099 nan 8.180 nan 0.000 0.380 254 P HA -0.131 nan 4.420 nan 0.000 0.261 254 P C 0.362 177.718 177.300 0.093 0.000 1.165 254 P CA 1.408 64.596 63.100 0.147 0.000 0.759 254 P CB 0.532 32.311 31.700 0.131 0.000 0.772 255 N N 0.430 119.107 118.700 -0.040 0.000 2.741 255 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 255 N C 0.959 176.323 175.510 -0.243 0.000 1.112 255 N CA 0.864 53.839 53.050 -0.124 0.000 0.750 255 N CB -1.744 36.699 38.487 -0.074 0.000 1.119 255 N HN 0.272 nan 8.380 nan 0.000 0.561 256 V N 1.116 120.791 119.914 -0.398 0.000 2.594 256 V HA -0.201 3.918 4.120 -0.001 0.000 0.253 256 V C 1.805 177.637 176.094 -0.438 0.000 1.069 256 V CA 2.492 64.373 62.300 -0.698 0.000 1.082 256 V CB -0.134 31.031 31.823 -1.097 0.000 0.680 256 V HN 0.461 nan 8.190 nan 0.000 0.469 257 D N -0.702 119.421 120.400 -0.462 0.000 2.378 257 D HA -0.149 4.490 4.640 -0.001 0.000 0.227 257 D C 1.547 177.687 176.300 -0.267 0.000 1.012 257 D CA 0.601 54.337 54.000 -0.439 0.000 0.905 257 D CB -0.820 39.720 40.800 -0.434 0.000 0.895 257 D HN 0.478 nan 8.370 nan 0.000 0.532 258 N N -0.717 117.786 118.700 -0.329 0.000 2.521 258 N HA -0.070 4.670 4.740 -0.001 0.000 0.188 258 N C -0.929 174.292 175.510 -0.481 0.000 1.146 258 N CA 0.165 52.973 53.050 -0.402 0.000 0.893 258 N CB -0.163 38.025 38.487 -0.499 0.000 0.975 258 N HN 0.196 nan 8.380 nan 0.000 0.451 259 Y N 0.274 120.491 120.300 -0.138 0.000 2.360 259 Y HA 0.248 4.797 4.550 -0.001 0.000 0.337 259 Y C 0.780 176.657 175.900 -0.038 0.000 1.039 259 Y CA -1.010 57.038 58.100 -0.087 0.000 1.109 259 Y CB 1.177 39.570 38.460 -0.112 0.000 1.201 259 Y HN -0.018 nan 8.280 nan 0.000 0.458 260 E N 4.030 124.307 120.200 0.129 0.000 2.545 260 E HA 0.156 4.506 4.350 -0.001 0.000 0.271 260 E C -0.292 176.358 176.600 0.083 0.000 1.508 260 E CA 0.405 56.853 56.400 0.080 0.000 1.774 260 E CB -0.468 29.261 29.700 0.048 0.000 1.460 260 E HN 0.815 nan 8.360 nan 0.000 0.449 261 L N 0.323 121.609 121.223 0.105 0.000 3.888 261 L HA 0.062 4.401 4.340 -0.001 0.000 0.369 261 L C 0.852 177.763 176.870 0.068 0.000 1.200 261 L CA -0.253 54.625 54.840 0.064 0.000 1.268 261 L CB 0.149 42.230 42.059 0.037 0.000 1.573 261 L HN 0.257 nan 8.230 nan 0.000 0.632 262 Y N 2.387 122.676 120.300 -0.019 0.000 2.680 262 Y HA -0.186 4.364 4.550 -0.001 0.000 0.303 262 Y C 2.110 177.997 175.900 -0.022 0.000 1.166 262 Y CA 1.601 59.679 58.100 -0.037 0.000 1.344 262 Y CB 0.032 38.461 38.460 -0.052 0.000 1.002 262 Y HN 0.415 nan 8.280 nan 0.000 0.537 263 E N 0.418 120.614 120.200 -0.006 0.000 2.033 263 E HA -0.185 4.164 4.350 -0.001 0.000 0.199 263 E C -0.022 176.507 176.600 -0.119 0.000 1.011 263 E CA 1.257 57.631 56.400 -0.044 0.000 0.815 263 E CB -0.234 29.463 29.700 -0.004 0.000 0.755 263 E HN 0.309 nan 8.360 nan 0.000 0.451 264 K N 0.200 120.536 120.400 -0.107 0.000 2.523 264 K HA 0.440 4.760 4.320 -0.001 0.000 0.257 264 K C -1.396 175.150 176.600 -0.089 0.000 0.932 264 K CA -0.522 55.703 56.287 -0.103 0.000 0.812 264 K CB 2.267 34.733 32.500 -0.056 0.000 1.326 264 K HN -0.008 nan 8.250 nan 0.000 0.433 265 L N 2.082 123.252 121.223 -0.088 0.000 2.282 265 L HA 0.430 4.770 4.340 -0.001 0.000 0.288 265 L C 0.121 176.897 176.870 -0.156 0.000 1.033 265 L CA -0.784 53.998 54.840 -0.097 0.000 0.807 265 L CB 1.125 43.157 42.059 -0.046 0.000 1.209 265 L HN 0.483 nan 8.230 nan 0.000 0.423 266 E N 3.363 123.445 120.200 -0.196 0.000 2.345 266 E HA 0.745 5.094 4.350 -0.001 0.000 0.259 266 E C -0.972 175.561 176.600 -0.110 0.000 1.117 266 E CA -0.556 55.698 56.400 -0.243 0.000 0.913 266 E CB 1.400 30.936 29.700 -0.272 0.000 1.057 266 E HN 0.367 nan 8.360 nan 0.000 0.432 267 L N 0.481 121.661 121.223 -0.071 0.000 2.672 267 L HA 0.403 4.743 4.340 -0.001 0.000 0.256 267 L C -1.199 175.683 176.870 0.019 0.000 0.946 267 L CA -0.708 54.123 54.840 -0.015 0.000 0.889 267 L CB 1.888 43.945 42.059 -0.003 0.000 1.441 267 L HN 0.319 nan 8.230 nan 0.000 0.418 275 V N 0.715 120.609 119.914 -0.033 0.000 2.500 275 V HA -0.120 4.000 4.120 -0.001 0.000 0.243 275 V C 2.033 178.087 176.094 -0.067 0.000 1.039 275 V CA 1.175 63.441 62.300 -0.057 0.000 1.053 275 V CB -0.081 31.695 31.823 -0.080 0.000 0.695 275 V HN 0.419 nan 8.190 nan 0.000 0.463 276 K N 0.214 120.574 120.400 -0.067 0.000 2.152 276 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 276 K C 1.795 178.354 176.600 -0.069 0.000 1.048 276 K CA 1.849 58.088 56.287 -0.079 0.000 0.933 276 K CB -0.279 32.177 32.500 -0.074 0.000 0.721 276 K HN 0.453 nan 8.250 nan 0.000 0.447 277 D N 0.360 120.729 120.400 -0.051 0.000 2.084 277 D HA -0.140 4.500 4.640 -0.001 0.000 0.194 277 D C 1.855 178.134 176.300 -0.036 0.000 0.990 277 D CA 1.160 55.133 54.000 -0.044 0.000 0.826 277 D CB -0.082 40.698 40.800 -0.032 0.000 0.971 277 D HN 0.064 nan 8.370 nan 0.000 0.453 278 R N -0.228 120.259 120.500 -0.022 0.000 2.189 278 R HA 0.060 4.399 4.340 -0.001 0.000 0.223 278 R C 1.542 177.882 176.300 0.067 0.000 1.092 278 R CA 0.588 56.694 56.100 0.010 0.000 0.989 278 R CB 0.030 30.331 30.300 0.002 0.000 0.876 278 R HN 0.215 nan 8.270 nan 0.000 0.457 279 L N -0.479 120.762 121.223 0.030 0.000 2.640 279 L HA 0.126 4.465 4.340 -0.001 0.000 0.230 279 L C 1.651 178.526 176.870 0.008 0.000 1.123 279 L CA -0.001 54.895 54.840 0.093 0.000 0.900 279 L CB 0.091 42.135 42.059 -0.024 0.000 1.146 279 L HN 0.001 nan 8.230 nan 0.000 0.484 280 K N 1.129 121.488 120.400 -0.068 0.000 2.059 280 K HA -0.260 4.060 4.320 -0.001 0.000 0.212 280 K C 2.258 178.760 176.600 -0.164 0.000 1.050 280 K CA 1.941 58.155 56.287 -0.121 0.000 0.927 280 K CB -0.259 32.175 32.500 -0.110 0.000 0.714 280 K HN 0.366 nan 8.250 nan 0.000 0.447 281 A N 0.621 123.293 122.820 -0.246 0.000 1.858 281 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 281 A C 2.019 179.393 177.584 -0.350 0.000 1.190 281 A CA 1.533 53.342 52.037 -0.381 0.000 0.617 281 A CB -0.836 17.791 19.000 -0.622 0.000 0.827 281 A HN 0.351 nan 8.150 nan 0.000 0.443 282 Y N -0.430 119.833 120.300 -0.060 0.000 2.243 282 Y HA 0.131 4.680 4.550 -0.001 0.000 0.293 282 Y C 0.837 176.664 175.900 -0.122 0.000 1.124 282 Y CA 0.477 58.571 58.100 -0.011 0.000 1.159 282 Y CB -0.466 38.024 38.460 0.050 0.000 1.008 282 Y HN -0.015 nan 8.280 nan 0.000 0.527 283 V N 1.906 121.718 119.914 -0.170 0.000 2.364 283 V HA 0.220 4.339 4.120 -0.001 0.000 0.272 283 V C 0.407 176.256 176.094 -0.408 0.000 1.036 283 V CA -0.544 61.358 62.300 -0.665 0.000 0.880 283 V CB 1.400 32.665 31.823 -0.931 0.000 0.991 283 V HN 0.232 nan 8.190 nan 0.000 0.460 284 R N 1.485 121.795 120.500 -0.317 0.000 2.075 284 R HA 0.064 4.404 4.340 -0.001 0.000 0.220 284 R C 0.947 177.148 176.300 -0.164 0.000 1.118 284 R CA 0.237 56.234 56.100 -0.172 0.000 0.986 284 R CB 0.094 30.351 30.300 -0.072 0.000 0.884 284 R HN 0.756 nan 8.270 nan 0.000 0.439 285 D N 1.095 121.409 120.400 -0.143 0.000 2.487 285 D HA -0.040 4.599 4.640 -0.001 0.000 0.243 285 D C -1.782 174.447 176.300 -0.118 0.000 1.154 285 D CA -1.182 52.784 54.000 -0.056 0.000 0.876 285 D CB 1.393 42.255 40.800 0.103 0.000 1.161 285 D HN -0.045 nan 8.370 nan 0.000 0.478 286 P HA -0.090 nan 4.420 nan 0.000 0.217 286 P C 0.946 178.181 177.300 -0.108 0.000 1.154 286 P CA 0.887 63.875 63.100 -0.186 0.000 0.841 286 P CB 0.030 31.555 31.700 -0.293 0.000 0.788 287 Y N 0.462 120.817 120.300 0.092 0.000 2.224 287 Y HA -0.118 4.432 4.550 -0.001 0.000 0.289 287 Y C 2.639 178.629 175.900 0.150 0.000 1.146 287 Y CA 1.094 59.338 58.100 0.239 0.000 1.182 287 Y CB -1.725 36.925 38.460 0.315 0.000 0.983 287 Y HN -0.089 nan 8.280 nan 0.000 0.524 288 A N 0.172 123.112 122.820 0.201 0.000 1.858 288 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 288 A C 2.302 179.640 177.584 -0.408 0.000 1.190 288 A CA 1.689 53.539 52.037 -0.311 0.000 0.617 288 A CB -1.192 17.649 19.000 -0.264 0.000 0.827 288 A HN 0.451 nan 8.150 nan 0.000 0.443 289 L N -0.551 120.483 121.223 -0.315 0.000 2.042 289 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 289 L C 2.422 179.178 176.870 -0.189 0.000 1.076 289 L CA 1.890 56.568 54.840 -0.270 0.000 0.749 289 L CB -0.485 41.442 42.059 -0.220 0.000 0.893 289 L HN 0.498 nan 8.230 nan 0.000 0.432 290 D N -0.287 120.053 120.400 -0.101 0.000 2.097 290 D HA -0.217 4.422 4.640 -0.001 0.000 0.195 290 D C 2.031 178.255 176.300 -0.128 0.000 0.989 290 D CA 0.988 54.979 54.000 -0.015 0.000 0.827 290 D CB 0.033 40.950 40.800 0.195 0.000 0.966 290 D HN 0.101 nan 8.370 nan 0.000 0.456 291 L N 0.575 121.564 121.223 -0.390 0.000 2.017 291 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 291 L C 2.135 178.801 176.870 -0.341 0.000 1.073 291 L CA 1.479 55.961 54.840 -0.597 0.000 0.745 291 L CB -0.636 40.891 42.059 -0.887 0.000 0.894 291 L HN 0.195 nan 8.230 nan 0.000 0.432 292 I N -0.231 120.142 120.570 -0.328 0.000 2.315 292 I HA -0.296 3.873 4.170 -0.001 0.000 0.251 292 I C 2.022 178.013 176.117 -0.211 0.000 1.125 292 I CA 1.769 62.915 61.300 -0.256 0.000 1.392 292 I CB -0.557 37.296 38.000 -0.244 0.000 1.065 292 I HN 0.379 nan 8.210 nan 0.000 0.424 293 D N 0.970 121.268 120.400 -0.171 0.000 2.277 293 D HA -0.117 4.522 4.640 -0.001 0.000 0.208 293 D C 1.971 178.220 176.300 -0.085 0.000 0.962 293 D CA 1.058 54.987 54.000 -0.119 0.000 0.865 293 D CB 0.159 40.910 40.800 -0.081 0.000 0.939 293 D HN 0.213 nan 8.370 nan 0.000 0.510 294 K N -0.598 119.752 120.400 -0.082 0.000 2.400 294 K HA 0.139 4.458 4.320 -0.001 0.000 0.194 294 K C 1.724 178.302 176.600 -0.038 0.000 1.033 294 K CA 0.090 56.358 56.287 -0.033 0.000 1.021 294 K CB 0.618 33.123 32.500 0.008 0.000 0.808 294 K HN 0.218 nan 8.250 nan 0.000 0.505 295 L N 0.383 121.551 121.223 -0.092 0.000 2.221 295 L HA 0.049 4.389 4.340 -0.001 0.000 0.202 295 L C 1.212 177.995 176.870 -0.145 0.000 1.074 295 L CA 0.500 55.284 54.840 -0.093 0.000 0.795 295 L CB 0.127 42.103 42.059 -0.138 0.000 0.960 295 L HN 0.076 nan 8.230 nan 0.000 0.458 296 L N 0.963 122.024 121.223 -0.271 0.000 2.955 296 L HA 0.156 4.495 4.340 -0.001 0.000 0.238 296 L C -0.345 176.497 176.870 -0.046 0.000 1.359 296 L CA -0.440 54.117 54.840 -0.471 0.000 1.214 296 L CB -0.087 41.632 42.059 -0.567 0.000 1.600 296 L HN -0.049 nan 8.230 nan 0.000 0.442 297 V N 0.426 120.409 119.914 0.114 0.000 2.644 297 V HA 0.137 4.257 4.120 -0.001 0.000 0.295 297 V C 1.239 177.438 176.094 0.175 0.000 1.053 297 V CA -0.295 62.073 62.300 0.112 0.000 0.987 297 V CB 2.367 34.203 31.823 0.022 0.000 1.006 297 V HN 0.405 nan 8.190 nan 0.000 0.472 298 L N 1.193 122.414 121.223 -0.003 0.000 2.068 298 L HA 0.080 4.419 4.340 -0.001 0.000 0.204 298 L C 1.048 177.391 176.870 -0.877 0.000 1.076 298 L CA 0.816 55.506 54.840 -0.250 0.000 0.753 298 L CB -0.079 41.950 42.059 -0.050 0.000 0.910 298 L HN 0.679 nan 8.230 nan 0.000 0.439 299 D N 0.301 120.192 120.400 -0.848 0.000 2.339 299 D HA 0.057 4.697 4.640 -0.001 0.000 0.256 299 D C -1.706 174.243 176.300 -0.585 0.000 1.214 299 D CA -2.057 51.223 54.000 -1.199 0.000 0.877 299 D CB 1.415 41.793 40.800 -0.703 0.000 1.111 299 D HN -0.131 nan 8.370 nan 0.000 0.478 300 P HA -0.161 nan 4.420 nan 0.000 0.216 300 P C 0.898 178.133 177.300 -0.109 0.000 1.150 300 P CA 1.484 64.453 63.100 -0.218 0.000 0.843 300 P CB 0.135 31.755 31.700 -0.133 0.000 0.787 301 A N -0.830 121.936 122.820 -0.091 0.000 2.067 301 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 301 A C 2.043 179.613 177.584 -0.023 0.000 1.158 301 A CA 1.409 53.435 52.037 -0.019 0.000 0.661 301 A CB -0.962 18.054 19.000 0.027 0.000 0.801 301 A HN 0.231 nan 8.150 nan 0.000 0.452 302 Q N -1.393 118.368 119.800 -0.064 0.000 2.282 302 Q HA 0.159 4.499 4.340 -0.001 0.000 0.206 302 Q C 0.701 176.688 176.000 -0.022 0.000 0.878 302 Q CA -0.322 55.461 55.803 -0.034 0.000 0.944 302 Q CB 0.398 29.111 28.738 -0.042 0.000 1.100 302 Q HN 0.545 nan 8.270 nan 0.000 0.509 303 R N 1.346 121.827 120.500 -0.032 0.000 2.438 303 R HA 0.192 4.531 4.340 -0.001 0.000 0.287 303 R C -0.297 176.022 176.300 0.032 0.000 1.077 303 R CA -0.149 55.954 56.100 0.005 0.000 1.034 303 R CB 0.440 30.749 30.300 0.016 0.000 0.993 303 R HN 0.156 nan 8.270 nan 0.000 0.459 304 I N 3.959 124.556 120.570 0.045 0.000 2.752 304 I HA -0.088 4.082 4.170 -0.001 0.000 0.287 304 I C -0.083 176.084 176.117 0.083 0.000 1.188 304 I CA 0.157 61.498 61.300 0.068 0.000 1.427 304 I CB 0.458 38.504 38.000 0.076 0.000 1.365 304 I HN 0.790 nan 8.210 nan 0.000 0.585 305 D N 4.292 124.753 120.400 0.103 0.000 2.387 305 D HA 0.198 4.838 4.640 -0.001 0.000 0.255 305 D C 0.679 177.073 176.300 0.156 0.000 1.081 305 D CA -0.607 53.470 54.000 0.128 0.000 0.994 305 D CB 1.379 42.256 40.800 0.129 0.000 1.127 305 D HN 0.432 nan 8.370 nan 0.000 0.513 306 S N -0.402 115.418 115.700 0.199 0.000 2.365 306 S HA -0.222 4.247 4.470 -0.001 0.000 0.225 306 S C 1.194 175.891 174.600 0.162 0.000 1.039 306 S CA 1.810 60.130 58.200 0.200 0.000 1.033 306 S CB -0.464 62.909 63.200 0.287 0.000 0.887 306 S HN 0.674 nan 8.310 nan 0.000 0.447 307 D N 0.907 121.427 120.400 0.200 0.000 2.078 307 D HA -0.105 4.535 4.640 -0.001 0.000 0.193 307 D C 1.581 177.938 176.300 0.096 0.000 0.990 307 D CA 1.231 55.293 54.000 0.102 0.000 0.827 307 D CB -0.224 40.668 40.800 0.155 0.000 0.975 307 D HN 0.209 nan 8.370 nan 0.000 0.451 308 D N -0.440 120.036 120.400 0.127 0.000 2.219 308 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 308 D C 1.786 178.210 176.300 0.206 0.000 0.970 308 D CA 0.916 55.002 54.000 0.142 0.000 0.851 308 D CB -0.175 40.703 40.800 0.130 0.000 0.943 308 D HN 0.265 nan 8.370 nan 0.000 0.488 309 A N 0.599 123.538 122.820 0.198 0.000 1.897 309 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 309 A C 2.288 180.081 177.584 0.348 0.000 1.181 309 A CA 0.478 52.678 52.037 0.271 0.000 0.620 309 A CB -0.655 18.463 19.000 0.197 0.000 0.821 309 A HN 0.179 nan 8.150 nan 0.000 0.443 310 L N -0.330 120.957 121.223 0.105 0.000 2.353 310 L HA -0.144 4.195 4.340 -0.001 0.000 0.220 310 L C 2.130 179.155 176.870 0.258 0.000 1.133 310 L CA 1.399 56.162 54.840 -0.128 0.000 0.798 310 L CB -0.321 41.635 42.059 -0.171 0.000 0.922 310 L HN 0.535 nan 8.230 nan 0.000 0.445 311 N N -1.631 117.273 118.700 0.340 0.000 2.325 311 N HA -0.103 4.637 4.740 -0.001 0.000 0.182 311 N C 0.863 176.636 175.510 0.439 0.000 1.088 311 N CA -0.093 53.172 53.050 0.358 0.000 0.879 311 N CB 0.172 38.735 38.487 0.127 0.000 0.983 311 N HN 0.197 nan 8.380 nan 0.000 0.471 312 H N 0.762 120.093 119.070 0.436 0.000 2.948 312 H HA -0.048 4.508 4.556 -0.001 0.000 0.351 312 H C 0.064 175.638 175.328 0.410 0.000 1.079 312 H CA 0.786 57.057 56.048 0.372 0.000 1.407 312 H CB 0.887 30.863 29.762 0.357 0.000 1.373 312 H HN 0.225 nan 8.280 nan 0.000 0.605 313 D N 4.304 124.578 120.400 -0.210 0.000 2.309 313 D HA -0.183 4.457 4.640 -0.001 0.000 0.212 313 D C 1.787 177.995 176.300 -0.154 0.000 0.968 313 D CA 0.510 54.397 54.000 -0.188 0.000 0.882 313 D CB -0.327 40.160 40.800 -0.523 0.000 0.918 313 D HN 0.560 nan 8.370 nan 0.000 0.503 314 F N 0.509 120.534 119.950 0.125 0.000 2.154 314 F HA -0.230 4.297 4.527 -0.001 0.000 0.301 314 F C 1.546 177.165 175.800 -0.303 0.000 1.087 314 F CA 1.354 59.324 58.000 -0.051 0.000 1.274 314 F CB -0.364 38.561 39.000 -0.125 0.000 1.009 314 F HN -0.122 nan 8.300 nan 0.000 0.485 315 F N -2.447 117.423 119.950 -0.133 0.000 2.776 315 F HA 0.068 4.595 4.527 -0.001 0.000 0.300 315 F C 0.396 175.676 175.800 -0.867 0.000 1.116 315 F CA 0.077 57.734 58.000 -0.571 0.000 1.375 315 F CB -0.337 38.343 39.000 -0.534 0.000 1.109 315 F HN -0.091 nan 8.300 nan 0.000 0.585 316 W N 0.325 121.597 121.300 -0.047 0.000 2.128 316 W HA 0.339 4.998 4.660 -0.001 0.000 0.356 316 W C 0.069 176.491 176.519 -0.162 0.000 0.891 316 W CA -0.360 56.938 57.345 -0.077 0.000 2.408 316 W CB 0.217 29.648 29.460 -0.049 0.000 1.234 316 W HN -0.240 nan 8.180 nan 0.000 0.597 317 S N -1.549 114.091 115.700 -0.101 0.000 2.588 317 S HA 0.469 4.939 4.470 -0.001 0.000 0.275 317 S C -0.880 173.671 174.600 -0.082 0.000 1.130 317 S CA -0.990 57.146 58.200 -0.106 0.000 0.855 317 S CB 2.290 65.330 63.200 -0.267 0.000 1.116 317 S HN -0.092 nan 8.310 nan 0.000 0.472 318 D N 2.303 122.694 120.400 -0.014 0.000 2.345 318 D HA 0.425 5.065 4.640 -0.001 0.000 0.247 318 D C -2.258 174.043 176.300 0.001 0.000 1.108 318 D CA -0.649 53.343 54.000 -0.013 0.000 0.894 318 D CB 0.644 41.451 40.800 0.010 0.000 1.203 318 D HN 0.346 nan 8.370 nan 0.000 0.430 319 P HA 0.121 nan 4.420 nan 0.000 0.271 319 P C 0.115 177.353 177.300 -0.103 0.000 1.218 319 P CA -0.427 62.647 63.100 -0.043 0.000 0.780 319 P CB 0.593 32.278 31.700 -0.026 0.000 0.901 320 M N 3.032 122.575 119.600 -0.095 0.000 2.228 320 M HA 0.260 4.740 4.480 -0.001 0.000 0.326 320 M C -2.101 174.109 176.300 -0.150 0.000 1.122 320 M CA -2.528 52.687 55.300 -0.142 0.000 1.161 320 M CB -0.659 31.879 32.600 -0.102 0.000 1.437 320 M HN 0.129 nan 8.290 nan 0.000 0.465 321 P HA 0.028 nan 4.420 nan 0.000 0.262 321 P C -0.702 176.543 177.300 -0.093 0.000 1.182 321 P CA 0.122 63.138 63.100 -0.140 0.000 0.761 321 P CB 0.308 31.923 31.700 -0.141 0.000 0.795 322 S N 1.516 117.179 115.700 -0.061 0.000 2.599 322 S HA 0.479 4.949 4.470 -0.001 0.000 0.294 322 S C -0.453 174.131 174.600 -0.025 0.000 1.094 322 S CA -0.952 57.224 58.200 -0.040 0.000 0.931 322 S CB 1.163 64.346 63.200 -0.028 0.000 1.093 322 S HN 0.168 nan 8.310 nan 0.000 0.488 323 D N 0.648 121.036 120.400 -0.019 0.000 2.378 323 D HA 0.273 4.913 4.640 -0.001 0.000 0.238 323 D C -0.435 175.864 176.300 -0.002 0.000 1.180 323 D CA 0.093 54.086 54.000 -0.011 0.000 0.895 323 D CB 0.200 40.993 40.800 -0.010 0.000 1.192 323 D HN 0.352 nan 8.370 nan 0.000 0.438 324 L N 1.510 122.735 121.223 0.004 0.000 2.276 324 L HA 0.224 4.564 4.340 -0.001 0.000 0.286 324 L C 1.213 178.082 176.870 -0.001 0.000 1.061 324 L CA 0.475 55.322 54.840 0.011 0.000 0.807 324 L CB 0.906 42.979 42.059 0.022 0.000 1.177 324 L HN 0.352 nan 8.230 nan 0.000 0.429 325 K N 1.495 121.888 120.400 -0.013 0.000 2.603 325 K HA 0.334 4.653 4.320 -0.001 0.000 0.202 325 K C 0.290 176.858 176.600 -0.053 0.000 1.279 325 K CA -0.157 56.116 56.287 -0.023 0.000 1.056 325 K CB 1.341 33.833 32.500 -0.014 0.000 1.062 325 K HN 0.751 nan 8.250 nan 0.000 0.606 326 G N 0.000 108.751 108.800 -0.081 0.000 5.446 326 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 326 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 326 G CA 0.000 45.008 45.100 -0.153 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925