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 3cb5_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAXAEYEIDE ITFHKRLGIL LTSWKNEEDG KTLFQDCDSI LVTVGAHDDT DATA SEQUENCE NPYQKSTALH TWLLGYEFPS TLILLEKHRI TILTSVNKAN XLTKLAETKG DATA SEQUENCE AAADVNILKR TKDAEENKKL FEKIIEYIRA TNKKVGVFPK DKTQGKFINE DATA SEQUENCE WDSIFEPVKS EFNLVDASLG LAKCLAIKDE QELANIKGAS RVSVAVXSKY DATA SEQUENCE FVDELSTYID QGKKITHSKF SDQXESLIDN EAFFQTKSLK LGDIDLDQLE DATA SEQUENCE WCYTPIIQSG GSYDLKPSAI TDDRNLHGDV VLCSLGFRYK SYCSNVGRTY DATA SEQUENCE LFDPDSEQQK NYSFLVALQK KLFEYCRDGA VIGDIYTKIL GLIRAKRPDL DATA SEQUENCE EPNFVRNLGA GIGIEFRESS LLVNAKNPRV LQAGXTLNLS IGFGNLINPH DATA SEQUENCE PKNSQSKEYA LLLIDTIQIT RSDPIVFTDS PKAQGDISYF FGED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 -1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 -1 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 3 E N 0.104 120.049 120.200 -0.425 0.000 2.174 3 E HA 0.651 4.999 4.350 -0.003 0.000 0.282 3 E C -1.899 174.402 176.600 -0.498 0.000 0.992 3 E CA 0.020 56.233 56.400 -0.311 0.000 0.803 3 E CB 0.579 30.189 29.700 -0.150 0.000 1.090 3 E HN 0.395 nan 8.360 nan 0.000 0.396 4 Y N 2.620 122.813 120.300 -0.180 0.000 2.328 4 Y HA 0.324 4.872 4.550 -0.003 0.000 0.336 4 Y C -0.204 175.662 175.900 -0.057 0.000 0.960 4 Y CA -1.012 56.911 58.100 -0.294 0.000 1.134 4 Y CB 1.694 39.798 38.460 -0.593 0.000 1.166 4 Y HN 0.410 nan 8.280 nan 0.000 0.464 5 E N 4.067 124.414 120.200 0.246 0.000 2.063 5 E HA 0.314 4.662 4.350 -0.003 0.000 0.265 5 E C -1.212 175.562 176.600 0.291 0.000 0.919 5 E CA -0.403 56.119 56.400 0.204 0.000 0.756 5 E CB 0.239 30.022 29.700 0.138 0.000 1.120 5 E HN 0.422 nan 8.360 nan 0.000 0.414 6 I N 3.908 124.607 120.570 0.215 0.000 2.379 6 I HA 0.102 4.270 4.170 -0.003 0.000 0.290 6 I C 0.183 176.360 176.117 0.101 0.000 1.063 6 I CA -0.225 61.189 61.300 0.191 0.000 1.351 6 I CB 0.558 38.624 38.000 0.110 0.000 1.410 6 I HN 0.549 nan 8.210 nan 0.000 0.505 7 D N 7.133 127.593 120.400 0.099 0.000 2.441 7 D HA 0.035 4.674 4.640 -0.003 0.000 0.221 7 D C 1.415 177.754 176.300 0.064 0.000 1.156 7 D CA -0.278 53.761 54.000 0.065 0.000 0.896 7 D CB 0.887 41.716 40.800 0.049 0.000 1.028 7 D HN 0.517 nan 8.370 nan 0.000 0.509 8 E N 4.322 124.558 120.200 0.059 0.000 2.153 8 E HA -0.178 4.170 4.350 -0.003 0.000 0.194 8 E C 1.702 178.416 176.600 0.190 0.000 0.988 8 E CA 0.686 57.144 56.400 0.097 0.000 0.811 8 E CB -0.194 29.558 29.700 0.087 0.000 0.746 8 E HN 0.580 nan 8.360 nan 0.000 0.466 9 I N 1.561 122.203 120.570 0.120 0.000 2.202 9 I HA -0.212 3.956 4.170 -0.003 0.000 0.242 9 I C 2.335 178.495 176.117 0.072 0.000 1.091 9 I CA 1.785 63.146 61.300 0.101 0.000 1.368 9 I CB -0.476 37.553 38.000 0.049 0.000 1.058 9 I HN 0.103 nan 8.210 nan 0.000 0.410 10 T N 0.867 115.438 114.554 0.029 0.000 2.867 10 T HA -0.175 4.173 4.350 -0.003 0.000 0.268 10 T C 1.623 176.261 174.700 -0.104 0.000 1.057 10 T CA 1.118 63.186 62.100 -0.052 0.000 1.136 10 T CB -0.389 68.436 68.868 -0.071 0.000 0.874 10 T HN 0.290 nan 8.240 nan 0.000 0.466 11 F N 1.572 121.416 119.950 -0.177 0.000 2.102 11 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 11 F C 2.206 177.828 175.800 -0.296 0.000 1.105 11 F CA 1.511 59.348 58.000 -0.272 0.000 1.239 11 F CB -0.330 38.491 39.000 -0.299 0.000 0.991 11 F HN 0.251 nan 8.300 nan 0.000 0.474 12 H N -0.526 118.529 119.070 -0.025 0.000 2.436 12 H HA -0.044 4.511 4.556 -0.003 0.000 0.294 12 H C 2.228 177.462 175.328 -0.156 0.000 1.048 12 H CA 1.400 57.380 56.048 -0.113 0.000 1.353 12 H CB -0.109 29.683 29.762 0.051 0.000 1.414 12 H HN 0.225 nan 8.280 nan 0.000 0.536 13 K N 1.289 121.670 120.400 -0.031 0.000 1.991 13 K HA -0.180 4.138 4.320 -0.003 0.000 0.212 13 K C 2.010 178.519 176.600 -0.151 0.000 1.049 13 K CA 1.547 57.793 56.287 -0.068 0.000 0.932 13 K CB 0.058 32.511 32.500 -0.078 0.000 0.717 13 K HN 0.208 nan 8.250 nan 0.000 0.441 14 R N 0.236 120.528 120.500 -0.346 0.000 2.092 14 R HA -0.097 4.241 4.340 -0.003 0.000 0.231 14 R C 2.415 178.485 176.300 -0.384 0.000 1.119 14 R CA 1.019 56.753 56.100 -0.610 0.000 0.970 14 R CB -0.386 29.088 30.300 -1.376 0.000 0.864 14 R HN 0.215 nan 8.270 nan 0.000 0.440 15 L N 0.532 121.504 121.223 -0.418 0.000 2.083 15 L HA -0.032 4.306 4.340 -0.003 0.000 0.209 15 L C 2.064 178.912 176.870 -0.037 0.000 1.083 15 L CA 2.015 56.694 54.840 -0.267 0.000 0.752 15 L CB -0.881 40.858 42.059 -0.534 0.000 0.899 15 L HN 0.168 nan 8.230 nan 0.000 0.433 16 G N -0.608 108.172 108.800 -0.033 0.000 2.422 16 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.218 16 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.218 16 G C 1.647 176.597 174.900 0.084 0.000 1.140 16 G CA 0.899 46.020 45.100 0.035 0.000 0.775 16 G HN 0.459 nan 8.290 nan 0.000 0.545 17 I N -0.049 120.586 120.570 0.110 0.000 2.179 17 I HA -0.144 4.024 4.170 -0.003 0.000 0.242 17 I C 2.567 178.830 176.117 0.244 0.000 1.088 17 I CA 0.607 62.020 61.300 0.187 0.000 1.357 17 I CB -0.140 38.020 38.000 0.267 0.000 1.051 17 I HN 0.165 nan 8.210 nan 0.000 0.409 18 L N 0.585 121.991 121.223 0.306 0.000 2.056 18 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 18 L C 2.235 179.264 176.870 0.265 0.000 1.078 18 L CA 1.828 56.865 54.840 0.329 0.000 0.749 18 L CB -0.500 41.782 42.059 0.371 0.000 0.901 18 L HN 0.139 nan 8.230 nan 0.000 0.433 19 L N -1.465 119.884 121.223 0.210 0.000 2.141 19 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 19 L C 2.257 179.191 176.870 0.106 0.000 1.094 19 L CA 1.352 56.297 54.840 0.174 0.000 0.763 19 L CB -0.833 41.288 42.059 0.103 0.000 0.908 19 L HN 0.273 nan 8.230 nan 0.000 0.437 20 T N -1.368 113.251 114.554 0.109 0.000 2.737 20 T HA -0.191 4.157 4.350 -0.003 0.000 0.265 20 T C 2.148 176.909 174.700 0.101 0.000 1.038 20 T CA 1.730 63.879 62.100 0.082 0.000 1.144 20 T CB -0.083 68.837 68.868 0.086 0.000 0.866 20 T HN 0.294 nan 8.240 nan 0.000 0.434 21 S N -0.159 115.636 115.700 0.157 0.000 2.355 21 S HA -0.136 4.333 4.470 -0.003 0.000 0.222 21 S C 1.806 176.523 174.600 0.194 0.000 1.031 21 S CA 1.132 59.462 58.200 0.216 0.000 0.993 21 S CB -0.540 62.846 63.200 0.311 0.000 0.859 21 S HN 0.649 nan 8.310 nan 0.000 0.453 22 W N 2.318 123.443 121.300 -0.291 0.000 2.350 22 W HA 0.041 4.700 4.660 -0.003 0.000 0.289 22 W C 1.807 178.134 176.519 -0.319 0.000 1.215 22 W CA 1.177 58.055 57.345 -0.779 0.000 1.236 22 W CB -0.481 28.377 29.460 -1.004 0.000 1.130 22 W HN 0.363 nan 8.180 nan 0.000 0.541 23 K N -0.370 120.007 120.400 -0.038 0.000 2.426 23 K HA -0.062 4.257 4.320 -0.003 0.000 0.193 23 K C 0.415 177.003 176.600 -0.021 0.000 1.028 23 K CA -0.044 56.181 56.287 -0.103 0.000 1.047 23 K CB -0.271 32.164 32.500 -0.108 0.000 0.821 23 K HN -0.038 nan 8.250 nan 0.000 0.513 24 N N 2.066 120.791 118.700 0.041 0.000 2.468 24 N HA -0.088 4.650 4.740 -0.003 0.000 0.265 24 N C 0.827 176.381 175.510 0.073 0.000 1.199 24 N CA 0.095 53.182 53.050 0.062 0.000 0.928 24 N CB 0.816 39.360 38.487 0.094 0.000 1.059 24 N HN 0.068 nan 8.380 nan 0.000 0.467 25 E N 2.214 122.445 120.200 0.051 0.000 2.085 25 E HA -0.290 4.058 4.350 -0.003 0.000 0.194 25 E C 0.894 177.542 176.600 0.081 0.000 0.994 25 E CA 1.129 57.561 56.400 0.054 0.000 0.801 25 E CB 0.159 29.880 29.700 0.036 0.000 0.743 25 E HN 0.669 nan 8.360 nan 0.000 0.453 26 E N 0.524 120.773 120.200 0.082 0.000 2.015 26 E HA -0.166 4.182 4.350 -0.003 0.000 0.191 26 E C 1.812 178.488 176.600 0.127 0.000 0.991 26 E CA 1.271 57.723 56.400 0.088 0.000 0.802 26 E CB -0.104 29.639 29.700 0.071 0.000 0.759 26 E HN 0.266 nan 8.360 nan 0.000 0.447 27 D N -0.420 120.076 120.400 0.161 0.000 2.117 27 D HA -0.104 4.534 4.640 -0.003 0.000 0.197 27 D C 1.826 178.349 176.300 0.372 0.000 0.987 27 D CA 1.328 55.474 54.000 0.245 0.000 0.829 27 D CB -0.705 40.273 40.800 0.296 0.000 0.961 27 D HN 0.317 nan 8.370 nan 0.000 0.460 28 G N 0.550 109.543 108.800 0.321 0.000 2.450 28 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.220 28 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.220 28 G C 1.520 176.610 174.900 0.318 0.000 1.130 28 G CA 0.948 46.264 45.100 0.361 0.000 0.760 28 G HN 0.291 nan 8.290 nan 0.000 0.557 29 K N -0.726 119.803 120.400 0.214 0.000 2.202 29 K HA 0.052 4.370 4.320 -0.003 0.000 0.201 29 K C 2.362 179.048 176.600 0.143 0.000 1.051 29 K CA 1.223 57.605 56.287 0.158 0.000 0.977 29 K CB 0.047 32.611 32.500 0.107 0.000 0.792 29 K HN 0.217 nan 8.250 nan 0.000 0.469 30 T N 1.443 116.078 114.554 0.136 0.000 2.837 30 T HA 0.087 4.435 4.350 -0.003 0.000 0.248 30 T C 1.732 176.465 174.700 0.055 0.000 1.033 30 T CA 0.808 62.958 62.100 0.083 0.000 1.150 30 T CB 0.020 68.926 68.868 0.064 0.000 0.865 30 T HN 0.089 nan 8.240 nan 0.000 0.425 31 L N -0.706 120.550 121.223 0.055 0.000 2.270 31 L HA 0.227 4.565 4.340 -0.003 0.000 0.210 31 L C 1.487 178.203 176.870 -0.256 0.000 1.104 31 L CA 1.051 55.815 54.840 -0.127 0.000 0.804 31 L CB -0.197 41.727 42.059 -0.226 0.000 0.937 31 L HN 0.225 nan 8.230 nan 0.000 0.450 32 F N -1.023 118.933 119.950 0.010 0.000 2.682 32 F HA 0.163 4.688 4.527 -0.003 0.000 0.308 32 F C 0.769 176.592 175.800 0.039 0.000 1.093 32 F CA -0.378 57.601 58.000 -0.034 0.000 1.244 32 F CB 0.319 39.265 39.000 -0.091 0.000 1.052 32 F HN -0.033 nan 8.300 nan 0.000 0.573 33 Q N 1.046 120.972 119.800 0.209 0.000 2.481 33 Q HA -0.331 4.008 4.340 -0.003 0.000 0.272 33 Q C -0.137 175.969 176.000 0.177 0.000 1.157 33 Q CA 1.261 57.154 55.803 0.149 0.000 0.935 33 Q CB -2.037 26.761 28.738 0.100 0.000 1.338 33 Q HN 0.665 nan 8.270 nan 0.000 0.494 34 D N -1.811 118.729 120.400 0.234 0.000 3.017 34 D HA -0.183 4.455 4.640 -0.003 0.000 0.220 34 D C 0.106 176.548 176.300 0.236 0.000 1.141 34 D CA 1.091 55.218 54.000 0.212 0.000 0.848 34 D CB -1.408 39.476 40.800 0.140 0.000 1.102 34 D HN 0.705 nan 8.370 nan 0.000 0.427 35 C N -1.445 118.047 119.300 0.320 0.000 2.657 35 C HA 0.606 5.064 4.460 -0.003 0.000 0.404 35 C C 1.626 176.884 174.990 0.448 0.000 1.291 35 C CA -0.403 58.814 59.018 0.331 0.000 2.218 35 C CB 1.281 29.185 27.740 0.275 0.000 2.687 35 C HN 0.198 nan 8.230 nan 0.000 0.634 36 D N 0.135 120.722 120.400 0.312 0.000 2.392 36 D HA 0.152 4.790 4.640 -0.003 0.000 0.206 36 D C 0.789 177.290 176.300 0.334 0.000 1.046 36 D CA 0.821 54.946 54.000 0.209 0.000 0.865 36 D CB 0.445 41.301 40.800 0.093 0.000 0.969 36 D HN 0.899 nan 8.370 nan 0.000 0.509 37 S N -0.601 115.349 115.700 0.417 0.000 2.588 37 S HA 0.677 5.145 4.470 -0.003 0.000 0.275 37 S C -0.814 173.921 174.600 0.225 0.000 1.130 37 S CA -0.915 57.518 58.200 0.389 0.000 0.855 37 S CB 1.875 65.185 63.200 0.184 0.000 1.116 37 S HN -0.027 nan 8.310 nan 0.000 0.472 38 I N 1.936 122.561 120.570 0.092 0.000 2.418 38 I HA 0.426 4.594 4.170 -0.003 0.000 0.287 38 I C -1.296 174.746 176.117 -0.124 0.000 1.008 38 I CA -0.842 60.378 61.300 -0.133 0.000 1.104 38 I CB 1.813 39.628 38.000 -0.308 0.000 1.264 38 I HN 0.579 nan 8.210 nan 0.000 0.438 39 L N 8.829 129.945 121.223 -0.178 0.000 2.272 39 L HA 0.655 4.993 4.340 -0.003 0.000 0.289 39 L C -0.904 175.817 176.870 -0.248 0.000 1.032 39 L CA -0.246 54.485 54.840 -0.182 0.000 0.810 39 L CB 1.375 43.343 42.059 -0.152 0.000 1.205 39 L HN 0.346 nan 8.230 nan 0.000 0.422 40 V N 3.800 123.601 119.914 -0.187 0.000 2.525 40 V HA 0.634 4.753 4.120 -0.003 0.000 0.299 40 V C -0.179 175.881 176.094 -0.057 0.000 1.034 40 V CA -0.321 61.908 62.300 -0.118 0.000 0.863 40 V CB 1.951 33.762 31.823 -0.019 0.000 0.999 40 V HN 0.871 nan 8.190 nan 0.000 0.423 41 T N 1.539 116.072 114.554 -0.035 0.000 2.863 41 T HA 0.847 5.195 4.350 -0.003 0.000 0.285 41 T C -0.889 173.827 174.700 0.027 0.000 1.009 41 T CA -0.820 61.280 62.100 0.001 0.000 0.989 41 T CB 1.976 70.836 68.868 -0.014 0.000 1.004 41 T HN 0.316 nan 8.240 nan 0.000 0.455 42 V N 2.340 122.260 119.914 0.010 0.000 2.483 42 V HA 0.725 4.843 4.120 -0.003 0.000 0.297 42 V C 0.945 177.033 176.094 -0.011 0.000 1.027 42 V CA -0.498 61.778 62.300 -0.040 0.000 0.855 42 V CB 1.491 33.211 31.823 -0.172 0.000 0.995 42 V HN 1.255 nan 8.190 nan 0.000 0.424 43 G N 2.762 111.588 108.800 0.043 0.000 2.582 43 G HA2 0.634 4.592 3.960 -0.003 0.000 0.232 43 G HA3 0.634 4.592 3.960 -0.003 0.000 0.232 43 G C 0.233 175.166 174.900 0.054 0.000 1.458 43 G CA 0.033 45.189 45.100 0.094 0.000 1.062 43 G HN 1.059 nan 8.290 nan 0.000 0.566 44 A N -1.307 121.561 122.820 0.079 0.000 2.386 44 A HA 0.430 4.748 4.320 -0.003 0.000 0.248 44 A C 0.141 177.769 177.584 0.073 0.000 1.082 44 A CA -0.295 51.789 52.037 0.079 0.000 0.789 44 A CB -0.098 18.953 19.000 0.085 0.000 1.025 44 A HN 0.797 nan 8.150 nan 0.000 0.490 45 H N 0.492 119.565 119.070 0.004 0.000 3.070 45 H HA 0.233 4.787 4.556 -0.003 0.000 0.313 45 H C -0.822 174.504 175.328 -0.003 0.000 0.997 45 H CA 1.271 57.316 56.048 -0.004 0.000 1.438 45 H CB 0.400 30.159 29.762 -0.005 0.000 1.455 45 H HN 0.541 nan 8.280 nan 0.000 0.575 46 D N 3.829 123.927 120.400 -0.503 0.000 2.408 46 D HA 0.039 4.677 4.640 -0.003 0.000 0.261 46 D C -0.127 175.907 176.300 -0.445 0.000 1.190 46 D CA -0.736 53.065 54.000 -0.332 0.000 0.910 46 D CB 0.247 40.938 40.800 -0.181 0.000 1.097 46 D HN 0.742 nan 8.370 nan 0.000 0.522 47 D N 1.219 121.412 120.400 -0.346 0.000 2.358 47 D HA -0.068 4.570 4.640 -0.003 0.000 0.241 47 D C 0.977 177.192 176.300 -0.141 0.000 1.094 47 D CA 0.352 54.229 54.000 -0.204 0.000 0.907 47 D CB 0.193 41.001 40.800 0.012 0.000 0.893 47 D HN 0.184 nan 8.370 nan 0.000 0.528 48 T N 0.147 114.614 114.554 -0.145 0.000 2.976 48 T HA -0.020 4.329 4.350 -0.003 0.000 0.257 48 T C 0.406 175.031 174.700 -0.125 0.000 1.051 48 T CA 0.564 62.600 62.100 -0.106 0.000 1.141 48 T CB -0.142 68.682 68.868 -0.074 0.000 0.881 48 T HN 0.378 nan 8.240 nan 0.000 0.461 49 N N 1.706 120.312 118.700 -0.156 0.000 2.696 49 N HA 0.245 4.983 4.740 -0.003 0.000 0.246 49 N C -2.659 172.692 175.510 -0.264 0.000 1.057 49 N CA -2.041 50.907 53.050 -0.170 0.000 0.867 49 N CB 1.467 39.900 38.487 -0.090 0.000 1.141 49 N HN 0.073 nan 8.380 nan 0.000 0.517 50 P HA 0.008 nan 4.420 nan 0.000 0.233 50 P C -0.773 176.178 177.300 -0.581 0.000 1.167 50 P CA 0.728 63.480 63.100 -0.579 0.000 0.770 50 P CB -0.047 31.171 31.700 -0.805 0.000 0.837 51 Y N 0.436 120.729 120.300 -0.010 0.000 2.345 51 Y HA 0.555 5.103 4.550 -0.003 0.000 0.331 51 Y C 0.617 176.496 175.900 -0.036 0.000 0.959 51 Y CA -0.966 57.127 58.100 -0.011 0.000 1.204 51 Y CB 1.137 39.612 38.460 0.024 0.000 1.135 51 Y HN -0.157 nan 8.280 nan 0.000 0.477 52 Q N 1.781 121.621 119.800 0.066 0.000 2.377 52 Q HA 0.329 4.667 4.340 -0.003 0.000 0.279 52 Q C 0.310 176.271 176.000 -0.066 0.000 1.049 52 Q CA -0.880 54.921 55.803 -0.003 0.000 0.825 52 Q CB 2.714 31.443 28.738 -0.015 0.000 1.401 52 Q HN 0.493 nan 8.270 nan 0.000 0.404 53 K N 0.462 120.764 120.400 -0.164 0.000 2.147 53 K HA -0.040 4.278 4.320 -0.003 0.000 0.205 53 K C 1.606 178.081 176.600 -0.209 0.000 1.049 53 K CA 1.069 57.113 56.287 -0.405 0.000 0.936 53 K CB 0.102 31.999 32.500 -1.005 0.000 0.722 53 K HN 0.441 nan 8.250 nan 0.000 0.446 54 S N 0.500 116.218 115.700 0.029 0.000 2.345 54 S HA -0.103 4.366 4.470 -0.003 0.000 0.220 54 S C 2.066 176.644 174.600 -0.036 0.000 1.031 54 S CA 1.979 60.266 58.200 0.145 0.000 0.996 54 S CB -0.303 62.959 63.200 0.103 0.000 0.882 54 S HN 0.591 nan 8.310 nan 0.000 0.445 55 T N 0.660 115.156 114.554 -0.096 0.000 2.951 55 T HA 0.191 4.539 4.350 -0.003 0.000 0.268 55 T C 1.838 176.562 174.700 0.041 0.000 1.073 55 T CA 0.910 62.943 62.100 -0.112 0.000 1.134 55 T CB -0.357 68.469 68.868 -0.070 0.000 0.884 55 T HN 0.311 nan 8.240 nan 0.000 0.479 56 A N 1.584 124.417 122.820 0.022 0.000 1.898 56 A HA 0.177 4.495 4.320 -0.003 0.000 0.216 56 A C 2.260 179.919 177.584 0.125 0.000 1.181 56 A CA 1.254 53.307 52.037 0.028 0.000 0.620 56 A CB -0.864 18.089 19.000 -0.078 0.000 0.819 56 A HN 0.438 nan 8.150 nan 0.000 0.442 57 L N -0.238 121.072 121.223 0.145 0.000 2.042 57 L HA -0.212 4.127 4.340 -0.003 0.000 0.210 57 L C 2.291 179.405 176.870 0.408 0.000 1.076 57 L CA 2.333 57.346 54.840 0.289 0.000 0.749 57 L CB -0.942 41.315 42.059 0.329 0.000 0.893 57 L HN 0.578 nan 8.230 nan 0.000 0.432 58 H N -1.546 117.642 119.070 0.196 0.000 2.290 58 H HA -0.161 4.393 4.556 -0.003 0.000 0.298 58 H C 1.958 177.424 175.328 0.230 0.000 1.087 58 H CA 1.667 57.839 56.048 0.208 0.000 1.291 58 H CB -0.137 29.758 29.762 0.222 0.000 1.369 58 H HN 0.376 nan 8.280 nan 0.000 0.492 59 T N 0.206 114.965 114.554 0.342 0.000 2.759 59 T HA -0.214 4.134 4.350 -0.003 0.000 0.269 59 T C 1.607 176.453 174.700 0.243 0.000 1.042 59 T CA 1.413 63.648 62.100 0.225 0.000 1.140 59 T CB -0.395 68.544 68.868 0.120 0.000 0.864 59 T HN 0.445 nan 8.240 nan 0.000 0.455 60 W N 1.288 122.640 121.300 0.088 0.000 2.407 60 W HA 0.125 4.783 4.660 -0.003 0.000 0.305 60 W C 1.822 178.393 176.519 0.087 0.000 1.196 60 W CA 0.630 58.026 57.345 0.086 0.000 1.311 60 W CB -0.520 28.975 29.460 0.058 0.000 1.135 60 W HN 0.144 nan 8.180 nan 0.000 0.514 61 L N -0.306 121.028 121.223 0.185 0.000 2.072 61 L HA -0.125 4.213 4.340 -0.003 0.000 0.205 61 L C 2.112 179.095 176.870 0.187 0.000 1.079 61 L CA 1.099 55.959 54.840 0.034 0.000 0.752 61 L CB -0.636 41.496 42.059 0.123 0.000 0.906 61 L HN 0.010 nan 8.230 nan 0.000 0.436 62 L N -2.004 119.330 121.223 0.186 0.000 2.609 62 L HA 0.317 4.655 4.340 -0.003 0.000 0.230 62 L C 1.560 178.578 176.870 0.247 0.000 1.087 62 L CA 0.625 55.573 54.840 0.180 0.000 0.874 62 L CB 0.214 42.313 42.059 0.066 0.000 1.114 62 L HN 0.395 nan 8.230 nan 0.000 0.488 63 G N -0.452 108.423 108.800 0.124 0.000 2.234 63 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.235 63 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.235 63 G C -0.074 174.551 174.900 -0.459 0.000 0.997 63 G CA -0.036 44.959 45.100 -0.175 0.000 0.623 63 G HN 0.270 nan 8.290 nan 0.000 0.514 64 Y N 0.158 120.622 120.300 0.274 0.000 2.597 64 Y HA 0.602 5.150 4.550 -0.003 0.000 0.340 64 Y C 0.008 176.112 175.900 0.339 0.000 1.097 64 Y CA -1.291 56.953 58.100 0.239 0.000 1.037 64 Y CB 0.975 39.502 38.460 0.113 0.000 1.305 64 Y HN 0.099 nan 8.280 nan 0.000 0.463 65 E N 1.694 122.139 120.200 0.408 0.000 2.290 65 E HA 0.245 4.593 4.350 -0.003 0.000 0.277 65 E C -1.527 175.265 176.600 0.321 0.000 1.035 65 E CA -0.119 56.537 56.400 0.426 0.000 0.873 65 E CB 0.563 30.408 29.700 0.242 0.000 1.029 65 E HN 0.293 nan 8.360 nan 0.000 0.419 66 F N 4.512 124.670 119.950 0.347 0.000 2.293 66 F HA 0.286 4.811 4.527 -0.003 0.000 0.370 66 F C -2.028 173.826 175.800 0.090 0.000 1.090 66 F CA -2.674 55.385 58.000 0.099 0.000 1.133 66 F CB 0.745 39.716 39.000 -0.049 0.000 1.360 66 F HN 0.236 nan 8.300 nan 0.000 0.489 67 P HA 0.031 nan 4.420 nan 0.000 0.269 67 P C 0.120 177.368 177.300 -0.087 0.000 1.217 67 P CA 0.243 63.362 63.100 0.031 0.000 0.783 67 P CB 0.485 32.199 31.700 0.023 0.000 0.898 68 S N -1.385 114.191 115.700 -0.207 0.000 3.524 68 S HA -0.106 4.362 4.470 -0.003 0.000 0.377 68 S C 0.239 174.162 174.600 -1.129 0.000 0.949 68 S CA 1.340 59.170 58.200 -0.616 0.000 1.264 68 S CB -2.086 60.960 63.200 -0.256 0.000 0.918 68 S HN 0.947 nan 8.310 nan 0.000 0.517 69 T N -0.710 113.343 114.554 -0.835 0.000 2.900 69 T HA 0.722 5.070 4.350 -0.003 0.000 0.303 69 T C -0.911 173.665 174.700 -0.208 0.000 1.142 69 T CA -0.961 60.805 62.100 -0.557 0.000 1.007 69 T CB 1.958 70.728 68.868 -0.164 0.000 1.156 69 T HN 0.412 nan 8.240 nan 0.000 0.490 70 L N 3.400 124.613 121.223 -0.018 0.000 2.362 70 L HA 0.798 5.136 4.340 -0.003 0.000 0.275 70 L C -1.445 175.401 176.870 -0.041 0.000 0.998 70 L CA -1.148 53.699 54.840 0.011 0.000 0.820 70 L CB 1.195 43.268 42.059 0.022 0.000 1.270 70 L HN 0.742 nan 8.230 nan 0.000 0.415 71 I N 5.203 125.747 120.570 -0.043 0.000 2.465 71 I HA 0.358 4.526 4.170 -0.003 0.000 0.291 71 I C -1.158 174.931 176.117 -0.046 0.000 1.014 71 I CA -0.668 60.614 61.300 -0.029 0.000 1.093 71 I CB 2.175 40.186 38.000 0.019 0.000 1.267 71 I HN 0.431 nan 8.210 nan 0.000 0.431 72 L N 7.416 128.634 121.223 -0.007 0.000 2.316 72 L HA 0.513 4.851 4.340 -0.003 0.000 0.280 72 L C -1.088 175.822 176.870 0.067 0.000 1.006 72 L CA -0.220 54.636 54.840 0.026 0.000 0.836 72 L CB 1.111 43.218 42.059 0.079 0.000 1.221 72 L HN 0.418 nan 8.230 nan 0.000 0.418 73 L N 4.885 126.165 121.223 0.094 0.000 2.290 73 L HA 0.494 4.832 4.340 -0.003 0.000 0.284 73 L C 0.085 177.159 176.870 0.339 0.000 1.078 73 L CA 0.188 55.141 54.840 0.188 0.000 0.815 73 L CB 0.897 43.068 42.059 0.188 0.000 1.162 73 L HN 0.583 nan 8.230 nan 0.000 0.435 74 E N 1.922 122.245 120.200 0.204 0.000 2.359 74 E HA 0.349 4.697 4.350 -0.003 0.000 0.266 74 E C -0.084 176.449 176.600 -0.112 0.000 0.920 74 E CA -0.909 55.536 56.400 0.076 0.000 0.788 74 E CB 1.878 31.551 29.700 -0.045 0.000 1.279 74 E HN 0.374 nan 8.360 nan 0.000 0.438 75 K N 0.647 120.821 120.400 -0.378 0.000 2.211 75 K HA -0.127 4.191 4.320 -0.003 0.000 0.203 75 K C 1.635 178.169 176.600 -0.109 0.000 1.050 75 K CA 1.201 57.236 56.287 -0.420 0.000 0.945 75 K CB -0.044 32.091 32.500 -0.609 0.000 0.732 75 K HN 0.541 nan 8.250 nan 0.000 0.451 76 H N -1.035 117.931 119.070 -0.174 0.000 2.648 76 H HA 0.240 4.794 4.556 -0.003 0.000 0.265 76 H C 0.166 175.457 175.328 -0.062 0.000 0.961 76 H CA -0.146 55.837 56.048 -0.108 0.000 1.185 76 H CB 0.367 30.060 29.762 -0.115 0.000 1.449 76 H HN -0.070 nan 8.280 nan 0.000 0.523 77 R N 0.362 120.561 120.500 -0.502 0.000 2.561 77 R HA 0.446 4.784 4.340 -0.003 0.000 0.266 77 R C -2.068 174.106 176.300 -0.209 0.000 1.091 77 R CA -0.660 55.185 56.100 -0.426 0.000 0.927 77 R CB 2.297 32.155 30.300 -0.737 0.000 1.240 77 R HN 0.202 nan 8.270 nan 0.000 0.449 78 I N 3.019 123.545 120.570 -0.073 0.000 2.406 78 I HA 0.403 4.572 4.170 -0.003 0.000 0.290 78 I C -1.054 175.062 176.117 -0.001 0.000 0.999 78 I CA -0.393 60.911 61.300 0.006 0.000 1.124 78 I CB 2.143 40.195 38.000 0.087 0.000 1.289 78 I HN 0.603 nan 8.210 nan 0.000 0.441 79 T N 8.238 122.798 114.554 0.010 0.000 2.779 79 T HA 0.568 4.916 4.350 -0.003 0.000 0.280 79 T C -0.295 174.407 174.700 0.004 0.000 0.987 79 T CA -0.259 61.859 62.100 0.030 0.000 0.966 79 T CB 0.839 69.787 68.868 0.133 0.000 0.933 79 T HN 0.327 nan 8.240 nan 0.000 0.442 80 I N 3.911 124.460 120.570 -0.036 0.000 2.418 80 I HA 0.422 4.590 4.170 -0.003 0.000 0.287 80 I C -0.972 175.096 176.117 -0.081 0.000 1.008 80 I CA -1.029 60.217 61.300 -0.090 0.000 1.104 80 I CB 1.798 39.689 38.000 -0.182 0.000 1.264 80 I HN 0.297 nan 8.210 nan 0.000 0.438 81 L N 7.440 128.624 121.223 -0.065 0.000 2.294 81 L HA 0.684 5.022 4.340 -0.003 0.000 0.283 81 L C -0.348 176.500 176.870 -0.038 0.000 1.015 81 L CA 0.588 55.397 54.840 -0.050 0.000 0.831 81 L CB 0.978 43.007 42.059 -0.050 0.000 1.217 81 L HN 0.738 nan 8.230 nan 0.000 0.420 82 T N 0.495 115.017 114.554 -0.054 0.000 2.645 82 T HA 0.482 4.830 4.350 -0.003 0.000 0.300 82 T C -0.435 174.251 174.700 -0.022 0.000 1.210 82 T CA -0.428 61.640 62.100 -0.053 0.000 1.034 82 T CB 0.959 69.791 68.868 -0.059 0.000 1.537 82 T HN 0.545 nan 8.240 nan 0.000 0.492 83 S N 0.011 115.703 115.700 -0.012 0.000 2.593 83 S HA 0.281 4.749 4.470 -0.003 0.000 0.269 83 S C 1.408 176.002 174.600 -0.010 0.000 1.334 83 S CA -0.670 57.529 58.200 -0.001 0.000 1.015 83 S CB 0.517 63.717 63.200 0.000 0.000 0.912 83 S HN 0.481 nan 8.310 nan 0.000 0.541 84 V N 2.204 122.112 119.914 -0.010 0.000 2.392 84 V HA -0.213 3.905 4.120 -0.003 0.000 0.249 84 V C 2.299 178.382 176.094 -0.017 0.000 1.059 84 V CA 2.154 64.445 62.300 -0.015 0.000 1.051 84 V CB -1.089 30.727 31.823 -0.011 0.000 0.658 84 V HN 0.843 nan 8.190 nan 0.000 0.455 85 N N -0.074 118.615 118.700 -0.018 0.000 2.250 85 N HA -0.113 4.625 4.740 -0.003 0.000 0.181 85 N C 1.813 177.307 175.510 -0.026 0.000 1.017 85 N CA 0.966 54.001 53.050 -0.026 0.000 0.866 85 N CB -0.090 38.376 38.487 -0.034 0.000 0.985 85 N HN 0.503 nan 8.380 nan 0.000 0.429 86 K N 1.200 121.595 120.400 -0.007 0.000 2.103 86 K HA 0.099 4.417 4.320 -0.003 0.000 0.204 86 K C 2.259 178.896 176.600 0.061 0.000 1.052 86 K CA 0.841 57.170 56.287 0.070 0.000 0.945 86 K CB -0.043 32.550 32.500 0.155 0.000 0.722 86 K HN 0.073 nan 8.250 nan 0.000 0.443 87 A N 1.903 124.718 122.820 -0.008 0.000 1.902 87 A HA -0.129 4.189 4.320 -0.003 0.000 0.217 87 A C 1.070 178.621 177.584 -0.054 0.000 1.181 87 A CA 1.130 53.135 52.037 -0.055 0.000 0.623 87 A CB -0.447 18.522 19.000 -0.052 0.000 0.818 87 A HN 0.224 nan 8.150 nan 0.000 0.443 91 T N 1.115 115.598 114.554 -0.119 0.000 2.833 91 T HA -0.143 4.205 4.350 -0.003 0.000 0.269 91 T C 1.737 176.393 174.700 -0.073 0.000 1.054 91 T CA 1.966 64.014 62.100 -0.087 0.000 1.135 91 T CB -0.043 68.791 68.868 -0.056 0.000 0.869 91 T HN 0.443 nan 8.240 nan 0.000 0.466 92 K N 1.215 121.571 120.400 -0.072 0.000 2.362 92 K HA 0.019 4.337 4.320 -0.003 0.000 0.200 92 K C 1.841 178.414 176.600 -0.046 0.000 1.046 92 K CA 1.055 57.313 56.287 -0.047 0.000 0.952 92 K CB -0.422 32.057 32.500 -0.035 0.000 0.753 92 K HN 0.335 nan 8.250 nan 0.000 0.466 93 L N 0.617 121.771 121.223 -0.115 0.000 2.395 93 L HA 0.050 4.388 4.340 -0.003 0.000 0.218 93 L C 2.440 179.363 176.870 0.089 0.000 1.130 93 L CA 0.539 55.317 54.840 -0.103 0.000 0.826 93 L CB -0.228 41.500 42.059 -0.552 0.000 0.941 93 L HN 0.303 nan 8.230 nan 0.000 0.451 94 A N -0.406 122.419 122.820 0.009 0.000 2.169 94 A HA -0.008 4.311 4.320 -0.003 0.000 0.212 94 A C 1.440 179.037 177.584 0.021 0.000 1.153 94 A CA 0.711 52.763 52.037 0.024 0.000 0.756 94 A CB 0.018 19.008 19.000 -0.016 0.000 0.813 94 A HN 0.402 nan 8.150 nan 0.000 0.471 95 E N -0.106 120.101 120.200 0.011 0.000 3.029 95 E HA 0.077 4.425 4.350 -0.003 0.000 0.196 95 E C -0.295 176.288 176.600 -0.029 0.000 0.973 95 E CA 0.042 56.435 56.400 -0.012 0.000 1.242 95 E CB 0.727 30.419 29.700 -0.013 0.000 1.056 95 E HN 0.513 nan 8.360 nan 0.000 0.469 96 T N -0.821 113.714 114.554 -0.031 0.000 2.946 96 T HA -0.047 4.301 4.350 -0.003 0.000 0.311 96 T C 1.220 175.852 174.700 -0.113 0.000 1.063 96 T CA -0.038 62.026 62.100 -0.059 0.000 1.139 96 T CB 1.193 70.029 68.868 -0.053 0.000 0.994 96 T HN 0.247 nan 8.240 nan 0.000 0.547 97 K N 2.539 122.893 120.400 -0.076 0.000 2.097 97 K HA 0.021 4.339 4.320 -0.003 0.000 0.205 97 K C 1.939 178.479 176.600 -0.100 0.000 1.050 97 K CA 1.210 57.453 56.287 -0.072 0.000 0.938 97 K CB -0.574 31.900 32.500 -0.042 0.000 0.718 97 K HN 0.674 nan 8.250 nan 0.000 0.442 98 G N 1.163 109.895 108.800 -0.112 0.000 3.279 98 G HA2 0.285 4.244 3.960 -0.003 0.000 0.230 98 G HA3 0.285 4.244 3.960 -0.003 0.000 0.230 98 G C 0.162 174.918 174.900 -0.241 0.000 1.230 98 G CA -0.076 44.954 45.100 -0.117 0.000 0.891 98 G HN 0.506 nan 8.290 nan 0.000 0.518 99 A N -0.145 122.430 122.820 -0.407 0.000 2.565 99 A HA 0.486 4.804 4.320 -0.003 0.000 0.237 99 A C 1.613 179.055 177.584 -0.237 0.000 1.053 99 A CA 0.647 52.263 52.037 -0.702 0.000 0.755 99 A CB 0.547 19.289 19.000 -0.430 0.000 0.980 99 A HN 0.839 nan 8.150 nan 0.000 0.506 100 A N 1.860 124.693 122.820 0.023 0.000 2.147 100 A HA 0.589 4.907 4.320 -0.003 0.000 0.211 100 A C 1.020 178.655 177.584 0.086 0.000 1.160 100 A CA 1.351 53.451 52.037 0.104 0.000 0.781 100 A CB -0.223 18.863 19.000 0.144 0.000 0.842 100 A HN 2.362 nan 8.150 nan 0.000 0.475 101 A N -0.861 122.036 122.820 0.127 0.000 2.586 101 A HA 0.511 4.829 4.320 -0.003 0.000 0.290 101 A C -1.653 175.979 177.584 0.081 0.000 1.086 101 A CA -0.396 51.685 52.037 0.075 0.000 0.665 101 A CB 0.073 19.108 19.000 0.059 0.000 1.279 101 A HN 0.059 nan 8.150 nan 0.000 0.423 102 D N 0.165 120.573 120.400 0.014 0.000 2.455 102 D HA 0.366 5.004 4.640 -0.003 0.000 0.241 102 D C -0.450 175.868 176.300 0.030 0.000 1.138 102 D CA 0.763 54.765 54.000 0.003 0.000 0.877 102 D CB 0.772 41.542 40.800 -0.049 0.000 1.187 102 D HN 0.347 nan 8.370 nan 0.000 0.451 103 V N 4.486 124.434 119.914 0.057 0.000 2.357 103 V HA 0.254 4.372 4.120 -0.003 0.000 0.284 103 V C 0.056 176.148 176.094 -0.004 0.000 1.018 103 V CA -0.910 61.420 62.300 0.051 0.000 0.841 103 V CB 1.148 33.022 31.823 0.085 0.000 0.991 103 V HN 0.539 nan 8.190 nan 0.000 0.437 104 N N 5.276 123.965 118.700 -0.019 0.000 2.621 104 N HA 0.447 5.185 4.740 -0.003 0.000 0.237 104 N C -0.889 174.614 175.510 -0.012 0.000 0.997 104 N CA -0.276 52.766 53.050 -0.014 0.000 0.918 104 N CB 0.623 39.099 38.487 -0.019 0.000 1.122 104 N HN 0.625 nan 8.380 nan 0.000 0.510 105 I N 3.669 124.222 120.570 -0.028 0.000 2.315 105 I HA 0.260 4.428 4.170 -0.003 0.000 0.291 105 I C -0.209 175.892 176.117 -0.027 0.000 1.006 105 I CA -0.568 60.703 61.300 -0.048 0.000 1.265 105 I CB 0.927 38.880 38.000 -0.078 0.000 1.387 105 I HN 0.254 nan 8.210 nan 0.000 0.475 106 L N 7.377 128.582 121.223 -0.030 0.000 2.287 106 L HA 0.448 4.787 4.340 -0.003 0.000 0.287 106 L C -0.203 176.637 176.870 -0.050 0.000 1.022 106 L CA -0.771 54.051 54.840 -0.031 0.000 0.814 106 L CB 0.894 42.934 42.059 -0.032 0.000 1.217 106 L HN 0.493 nan 8.230 nan 0.000 0.420 107 K N 4.122 124.496 120.400 -0.042 0.000 2.262 107 K HA 0.372 4.690 4.320 -0.003 0.000 0.282 107 K C -0.347 176.227 176.600 -0.042 0.000 1.066 107 K CA -0.578 55.685 56.287 -0.039 0.000 0.901 107 K CB 1.183 33.666 32.500 -0.028 0.000 1.089 107 K HN 0.433 nan 8.250 nan 0.000 0.476 108 R N 1.892 122.369 120.500 -0.039 0.000 2.401 108 R HA 0.023 4.361 4.340 -0.003 0.000 0.299 108 R C 0.874 177.169 176.300 -0.009 0.000 1.064 108 R CA 0.163 56.245 56.100 -0.031 0.000 1.000 108 R CB 0.495 30.799 30.300 0.006 0.000 0.973 108 R HN 0.739 nan 8.270 nan 0.000 0.438 109 T N -0.609 113.940 114.554 -0.008 0.000 2.906 109 T HA 0.248 4.596 4.350 -0.003 0.000 0.283 109 T C 0.796 175.506 174.700 0.016 0.000 1.098 109 T CA -0.641 61.461 62.100 0.003 0.000 0.960 109 T CB 0.820 69.688 68.868 0.001 0.000 1.776 109 T HN 0.425 nan 8.240 nan 0.000 0.594 110 K N 0.164 120.574 120.400 0.017 0.000 2.373 110 K HA 0.240 4.558 4.320 -0.003 0.000 0.202 110 K C -0.514 176.102 176.600 0.026 0.000 1.025 110 K CA -0.072 56.230 56.287 0.025 0.000 1.115 110 K CB 0.220 32.733 32.500 0.021 0.000 0.858 110 K HN 0.571 nan 8.250 nan 0.000 0.525 111 D N -0.325 120.089 120.400 0.022 0.000 2.303 111 D HA 0.235 4.873 4.640 -0.003 0.000 0.236 111 D C 0.769 177.087 176.300 0.030 0.000 1.068 111 D CA -0.297 53.718 54.000 0.024 0.000 0.830 111 D CB 1.551 42.362 40.800 0.018 0.000 1.109 111 D HN 0.056 nan 8.370 nan 0.000 0.496 112 A N 3.581 126.425 122.820 0.039 0.000 1.978 112 A HA -0.172 4.146 4.320 -0.003 0.000 0.220 112 A C 1.878 179.495 177.584 0.055 0.000 1.170 112 A CA 1.399 53.468 52.037 0.053 0.000 0.636 112 A CB -0.371 18.660 19.000 0.052 0.000 0.810 112 A HN 0.632 nan 8.150 nan 0.000 0.448 113 E N -0.084 120.141 120.200 0.041 0.000 2.086 113 E HA -0.043 4.305 4.350 -0.003 0.000 0.190 113 E C 1.900 178.522 176.600 0.036 0.000 0.975 113 E CA 1.231 57.655 56.400 0.040 0.000 0.813 113 E CB -0.208 29.510 29.700 0.030 0.000 0.768 113 E HN 0.687 nan 8.360 nan 0.000 0.457 114 E N 0.230 120.444 120.200 0.023 0.000 2.038 114 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 114 E C 1.824 178.420 176.600 -0.006 0.000 1.000 114 E CA 1.266 57.671 56.400 0.010 0.000 0.803 114 E CB -0.154 29.547 29.700 0.003 0.000 0.750 114 E HN 0.198 nan 8.360 nan 0.000 0.448 115 N N 0.772 119.467 118.700 -0.009 0.000 2.192 115 N HA -0.207 4.531 4.740 -0.003 0.000 0.188 115 N C 1.579 177.069 175.510 -0.034 0.000 1.013 115 N CA 1.104 54.118 53.050 -0.061 0.000 0.863 115 N CB -0.164 38.313 38.487 -0.016 0.000 0.990 115 N HN 0.154 nan 8.380 nan 0.000 0.430 116 K N 1.198 121.650 120.400 0.087 0.000 2.116 116 K HA 0.006 4.324 4.320 -0.003 0.000 0.203 116 K C 1.668 178.356 176.600 0.147 0.000 1.052 116 K CA 0.891 57.294 56.287 0.194 0.000 0.952 116 K CB 0.148 32.730 32.500 0.138 0.000 0.729 116 K HN 0.000 nan 8.250 nan 0.000 0.446 117 K N 0.638 121.078 120.400 0.068 0.000 2.097 117 K HA -0.078 4.240 4.320 -0.003 0.000 0.206 117 K C 2.046 178.661 176.600 0.025 0.000 1.049 117 K CA 1.210 57.525 56.287 0.046 0.000 0.933 117 K CB -0.048 32.467 32.500 0.026 0.000 0.717 117 K HN 0.145 nan 8.250 nan 0.000 0.442 118 L N -0.369 120.836 121.223 -0.030 0.000 2.017 118 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 118 L C 2.156 178.992 176.870 -0.058 0.000 1.073 118 L CA 1.164 55.946 54.840 -0.097 0.000 0.745 118 L CB -0.386 41.550 42.059 -0.205 0.000 0.894 118 L HN 0.101 nan 8.230 nan 0.000 0.432 119 F N 0.595 120.585 119.950 0.067 0.000 2.171 119 F HA -0.188 4.337 4.527 -0.003 0.000 0.300 119 F C 2.527 178.431 175.800 0.173 0.000 1.090 119 F CA 1.187 59.292 58.000 0.175 0.000 1.293 119 F CB -0.485 38.670 39.000 0.259 0.000 1.013 119 F HN 0.133 nan 8.300 nan 0.000 0.486 120 E N -0.252 120.105 120.200 0.263 0.000 2.208 120 E HA -0.177 4.171 4.350 -0.003 0.000 0.193 120 E C 2.051 178.680 176.600 0.048 0.000 0.988 120 E CA 0.695 57.189 56.400 0.156 0.000 0.828 120 E CB -0.140 29.623 29.700 0.106 0.000 0.763 120 E HN 0.387 nan 8.360 nan 0.000 0.478 121 K N 0.535 120.905 120.400 -0.050 0.000 2.057 121 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 121 K C 2.008 178.226 176.600 -0.637 0.000 1.049 121 K CA 0.900 56.999 56.287 -0.313 0.000 0.931 121 K CB 0.031 32.338 32.500 -0.321 0.000 0.714 121 K HN 0.068 nan 8.250 nan 0.000 0.440 122 I N 1.344 121.730 120.570 -0.307 0.000 2.226 122 I HA -0.258 3.910 4.170 -0.003 0.000 0.245 122 I C 2.144 178.267 176.117 0.010 0.000 1.100 122 I CA 1.340 62.529 61.300 -0.186 0.000 1.374 122 I CB -0.875 37.170 38.000 0.074 0.000 1.057 122 I HN 0.171 nan 8.210 nan 0.000 0.413 123 I N 1.031 121.696 120.570 0.158 0.000 2.394 123 I HA -0.236 3.932 4.170 -0.003 0.000 0.251 123 I C 2.560 178.797 176.117 0.199 0.000 1.136 123 I CA 1.193 62.659 61.300 0.275 0.000 1.425 123 I CB -0.879 37.311 38.000 0.316 0.000 1.079 123 I HN 0.437 nan 8.210 nan 0.000 0.425 124 E N 0.889 121.141 120.200 0.087 0.000 2.072 124 E HA -0.238 4.110 4.350 -0.003 0.000 0.190 124 E C 2.247 178.976 176.600 0.215 0.000 0.982 124 E CA 1.097 57.570 56.400 0.121 0.000 0.803 124 E CB -0.487 29.255 29.700 0.070 0.000 0.755 124 E HN 0.295 nan 8.360 nan 0.000 0.453 125 Y N 1.196 121.559 120.300 0.104 0.000 2.193 125 Y HA -0.160 4.388 4.550 -0.003 0.000 0.285 125 Y C 2.295 178.229 175.900 0.057 0.000 1.166 125 Y CA 0.648 58.797 58.100 0.081 0.000 1.181 125 Y CB -0.625 37.877 38.460 0.070 0.000 0.976 125 Y HN 0.138 nan 8.280 nan 0.000 0.520 126 I N -0.442 120.229 120.570 0.169 0.000 2.439 126 I HA -0.218 3.950 4.170 -0.003 0.000 0.251 126 I C 2.238 178.361 176.117 0.011 0.000 1.139 126 I CA 0.878 62.162 61.300 -0.027 0.000 1.438 126 I CB -0.258 37.522 38.000 -0.366 0.000 1.085 126 I HN 0.124 nan 8.210 nan 0.000 0.427 127 R N 0.913 121.501 120.500 0.147 0.000 2.148 127 R HA 0.035 4.373 4.340 -0.003 0.000 0.223 127 R C 2.087 178.485 176.300 0.163 0.000 1.088 127 R CA 1.154 57.399 56.100 0.241 0.000 0.985 127 R CB -0.295 30.162 30.300 0.263 0.000 0.880 127 R HN 0.267 nan 8.270 nan 0.000 0.451 128 A N 1.351 124.257 122.820 0.143 0.000 2.235 128 A HA -0.020 4.298 4.320 -0.003 0.000 0.208 128 A C 1.244 178.875 177.584 0.078 0.000 1.172 128 A CA 0.755 52.857 52.037 0.108 0.000 0.786 128 A CB -0.313 18.757 19.000 0.116 0.000 0.804 128 A HN 0.410 nan 8.150 nan 0.000 0.479 129 T N -2.702 111.903 114.554 0.086 0.000 2.855 129 T HA 0.249 4.597 4.350 -0.003 0.000 0.275 129 T C 0.857 175.602 174.700 0.075 0.000 1.022 129 T CA 0.016 62.155 62.100 0.064 0.000 0.977 129 T CB 0.269 69.177 68.868 0.067 0.000 1.559 129 T HN 0.234 nan 8.240 nan 0.000 0.600 130 N N 0.330 119.073 118.700 0.071 0.000 2.461 130 N HA -0.032 4.706 4.740 -0.003 0.000 0.188 130 N C 0.357 175.936 175.510 0.114 0.000 1.134 130 N CA 0.046 53.144 53.050 0.081 0.000 0.878 130 N CB -0.600 37.929 38.487 0.069 0.000 0.972 130 N HN 0.766 nan 8.380 nan 0.000 0.456 131 K N -1.271 119.204 120.400 0.124 0.000 3.500 131 K HA -0.188 4.130 4.320 -0.003 0.000 0.313 131 K C -0.790 175.917 176.600 0.179 0.000 1.338 131 K CA 0.738 57.133 56.287 0.181 0.000 0.963 131 K CB -2.032 30.649 32.500 0.302 0.000 1.267 131 K HN 0.502 nan 8.250 nan 0.000 0.448 132 K N 1.678 122.162 120.400 0.140 0.000 2.285 132 K HA 0.358 4.676 4.320 -0.003 0.000 0.286 132 K C 0.005 176.685 176.600 0.133 0.000 1.072 132 K CA -0.327 56.046 56.287 0.144 0.000 0.913 132 K CB 1.465 34.050 32.500 0.141 0.000 1.067 132 K HN -0.116 nan 8.250 nan 0.000 0.479 133 V N 2.485 122.475 119.914 0.126 0.000 2.357 133 V HA 0.292 4.411 4.120 -0.003 0.000 0.284 133 V C 0.571 176.707 176.094 0.071 0.000 1.018 133 V CA -1.109 61.248 62.300 0.094 0.000 0.841 133 V CB 1.521 33.401 31.823 0.096 0.000 0.991 133 V HN 0.900 nan 8.190 nan 0.000 0.437 134 G N 3.835 112.651 108.800 0.027 0.000 2.364 134 G HA2 0.535 4.493 3.960 -0.003 0.000 0.267 134 G HA3 0.535 4.493 3.960 -0.003 0.000 0.267 134 G C -0.274 174.518 174.900 -0.181 0.000 1.233 134 G CA 0.034 45.101 45.100 -0.056 0.000 0.885 134 G HN 1.021 nan 8.290 nan 0.000 0.490 135 V N 0.234 120.044 119.914 -0.172 0.000 3.141 135 V HA 0.758 4.876 4.120 -0.003 0.000 0.312 135 V C -0.782 175.195 176.094 -0.196 0.000 1.157 135 V CA -1.704 60.434 62.300 -0.270 0.000 1.041 135 V CB 1.936 33.722 31.823 -0.062 0.000 1.071 135 V HN 0.560 nan 8.190 nan 0.000 0.441 136 F N 1.024 120.971 119.950 -0.005 0.000 2.307 136 F HA 0.488 5.013 4.527 -0.003 0.000 0.369 136 F C -1.765 174.034 175.800 -0.002 0.000 1.076 136 F CA -1.884 56.101 58.000 -0.024 0.000 1.149 136 F CB 1.724 40.702 39.000 -0.035 0.000 1.410 136 F HN 0.390 nan 8.300 nan 0.000 0.481 137 P HA -0.082 nan 4.420 nan 0.000 0.229 137 P C 1.026 178.379 177.300 0.089 0.000 1.160 137 P CA 1.038 64.201 63.100 0.105 0.000 0.777 137 P CB 0.210 31.956 31.700 0.076 0.000 0.814 138 K N -0.779 119.671 120.400 0.083 0.000 2.459 138 K HA 0.021 4.339 4.320 -0.003 0.000 0.193 138 K C 0.111 176.744 176.600 0.055 0.000 1.030 138 K CA 0.189 56.507 56.287 0.051 0.000 1.026 138 K CB -0.125 32.390 32.500 0.024 0.000 0.809 138 K HN 0.175 nan 8.250 nan 0.000 0.504 139 D N 2.157 122.608 120.400 0.085 0.000 2.341 139 D HA 0.067 4.705 4.640 -0.003 0.000 0.245 139 D C -0.322 176.018 176.300 0.066 0.000 1.106 139 D CA 0.206 54.253 54.000 0.078 0.000 0.905 139 D CB 1.020 41.894 40.800 0.122 0.000 1.202 139 D HN 0.065 nan 8.370 nan 0.000 0.426 140 K N -0.554 119.874 120.400 0.046 0.000 2.427 140 K HA 0.726 5.044 4.320 -0.003 0.000 0.252 140 K C -0.702 175.919 176.600 0.036 0.000 0.931 140 K CA -0.868 55.445 56.287 0.043 0.000 0.793 140 K CB 2.368 34.885 32.500 0.029 0.000 1.211 140 K HN 0.215 nan 8.250 nan 0.000 0.426 141 T N 0.525 115.112 114.554 0.054 0.000 2.812 141 T HA 0.362 4.710 4.350 -0.003 0.000 0.294 141 T C -2.044 172.699 174.700 0.072 0.000 1.159 141 T CA -0.490 61.643 62.100 0.055 0.000 1.008 141 T CB 1.937 70.844 68.868 0.065 0.000 1.289 141 T HN 0.670 nan 8.240 nan 0.000 0.514 142 Q N 0.790 120.638 119.800 0.079 0.000 2.527 142 Q HA 0.560 4.898 4.340 -0.003 0.000 0.280 142 Q C -0.760 175.301 176.000 0.103 0.000 0.977 142 Q CA 0.156 56.008 55.803 0.081 0.000 0.837 142 Q CB 1.424 30.193 28.738 0.051 0.000 1.454 142 Q HN 1.308 nan 8.270 nan 0.000 0.387 143 G N 2.415 111.279 108.800 0.106 0.000 2.331 143 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.402 143 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.402 143 G C -0.290 174.695 174.900 0.143 0.000 1.275 143 G CA 0.040 45.212 45.100 0.121 0.000 1.003 143 G HN 0.648 nan 8.290 nan 0.000 0.500 144 K N -0.890 119.603 120.400 0.156 0.000 1.985 144 K HA 0.064 4.382 4.320 -0.003 0.000 0.210 144 K C 2.345 179.066 176.600 0.201 0.000 1.047 144 K CA 2.403 58.782 56.287 0.154 0.000 0.932 144 K CB -0.349 32.243 32.500 0.154 0.000 0.716 144 K HN 0.432 nan 8.250 nan 0.000 0.439 145 F N 1.381 121.412 119.950 0.135 0.000 2.043 145 F HA -0.280 4.245 4.527 -0.003 0.000 0.297 145 F C 1.785 177.708 175.800 0.204 0.000 1.121 145 F CA 1.524 59.645 58.000 0.201 0.000 1.199 145 F CB -0.230 38.877 39.000 0.178 0.000 0.968 145 F HN 0.027 nan 8.300 nan 0.000 0.478 146 I N 0.940 121.711 120.570 0.334 0.000 2.264 146 I HA -0.317 3.851 4.170 -0.003 0.000 0.248 146 I C 1.967 178.136 176.117 0.088 0.000 1.111 146 I CA 1.317 62.756 61.300 0.232 0.000 1.382 146 I CB -1.645 36.504 38.000 0.247 0.000 1.060 146 I HN 0.290 nan 8.210 nan 0.000 0.418 147 N N 0.754 119.491 118.700 0.062 0.000 2.188 147 N HA -0.148 4.591 4.740 -0.003 0.000 0.184 147 N C 1.754 177.226 175.510 -0.064 0.000 1.018 147 N CA 0.936 53.993 53.050 0.011 0.000 0.858 147 N CB -0.132 38.374 38.487 0.031 0.000 0.989 147 N HN 0.482 nan 8.380 nan 0.000 0.426 148 E N -0.127 120.018 120.200 -0.091 0.000 2.072 148 E HA -0.167 4.181 4.350 -0.003 0.000 0.191 148 E C 1.735 178.072 176.600 -0.437 0.000 0.985 148 E CA 0.488 56.788 56.400 -0.166 0.000 0.801 148 E CB -0.190 29.493 29.700 -0.028 0.000 0.750 148 E HN 0.508 nan 8.360 nan 0.000 0.452 149 W N 2.285 123.066 121.300 -0.864 0.000 2.358 149 W HA -0.209 4.449 4.660 -0.003 0.000 0.303 149 W C 1.013 177.275 176.519 -0.429 0.000 1.208 149 W CA 1.250 57.968 57.345 -1.044 0.000 1.274 149 W CB -0.009 28.944 29.460 -0.844 0.000 1.138 149 W HN 0.036 nan 8.180 nan 0.000 0.515 150 D N 0.253 120.442 120.400 -0.351 0.000 2.117 150 D HA -0.158 4.480 4.640 -0.003 0.000 0.197 150 D C 2.356 178.476 176.300 -0.301 0.000 0.987 150 D CA 1.790 55.610 54.000 -0.300 0.000 0.829 150 D CB -0.656 40.083 40.800 -0.101 0.000 0.961 150 D HN 0.020 nan 8.370 nan 0.000 0.460 151 S N -0.112 115.436 115.700 -0.253 0.000 2.400 151 S HA -0.092 4.376 4.470 -0.003 0.000 0.232 151 S C 2.052 176.517 174.600 -0.225 0.000 1.025 151 S CA 0.628 58.713 58.200 -0.191 0.000 0.993 151 S CB 0.013 63.133 63.200 -0.135 0.000 0.808 151 S HN 0.285 nan 8.310 nan 0.000 0.478 152 I N -1.042 119.326 120.570 -0.337 0.000 2.810 152 I HA 0.053 4.221 4.170 -0.003 0.000 0.262 152 I C 1.843 177.751 176.117 -0.348 0.000 1.131 152 I CA 0.541 61.659 61.300 -0.303 0.000 1.453 152 I CB -0.071 37.759 38.000 -0.283 0.000 1.161 152 I HN 0.198 nan 8.210 nan 0.000 0.444 153 F N 1.952 121.414 119.950 -0.813 0.000 2.219 153 F HA -0.049 4.476 4.527 -0.003 0.000 0.294 153 F C 2.470 178.035 175.800 -0.393 0.000 1.086 153 F CA 1.319 58.864 58.000 -0.759 0.000 1.330 153 F CB -0.119 38.088 39.000 -1.322 0.000 1.047 153 F HN -0.075 nan 8.300 nan 0.000 0.495 154 E N 0.525 120.508 120.200 -0.362 0.000 2.085 154 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 154 E C -0.290 176.123 176.600 -0.312 0.000 0.994 154 E CA 1.538 57.748 56.400 -0.315 0.000 0.801 154 E CB -2.055 27.532 29.700 -0.188 0.000 0.743 154 E HN 0.370 nan 8.360 nan 0.000 0.453 155 P HA -0.071 nan 4.420 nan 0.000 0.226 155 P C 1.295 178.437 177.300 -0.264 0.000 1.153 155 P CA 0.883 63.851 63.100 -0.221 0.000 0.777 155 P CB 0.066 31.666 31.700 -0.167 0.000 0.794 156 V N -4.401 115.305 119.914 -0.347 0.000 3.427 156 V HA 0.291 4.409 4.120 -0.003 0.000 0.305 156 V C 1.823 177.514 176.094 -0.673 0.000 1.412 156 V CA 0.046 62.103 62.300 -0.404 0.000 1.086 156 V CB -0.571 31.092 31.823 -0.267 0.000 0.964 156 V HN -0.093 nan 8.190 nan 0.000 0.439 157 K N 2.153 122.140 120.400 -0.689 0.000 2.288 157 K HA -0.063 4.256 4.320 -0.003 0.000 0.201 157 K C 2.081 178.360 176.600 -0.535 0.000 1.048 157 K CA 1.423 57.224 56.287 -0.809 0.000 0.956 157 K CB -0.026 32.006 32.500 -0.780 0.000 0.746 157 K HN 0.721 nan 8.250 nan 0.000 0.461 158 S N -0.113 115.325 115.700 -0.437 0.000 2.561 158 S HA -0.013 4.456 4.470 -0.003 0.000 0.225 158 S C 1.091 175.497 174.600 -0.323 0.000 0.977 158 S CA 0.353 58.383 58.200 -0.284 0.000 0.926 158 S CB 0.041 63.114 63.200 -0.211 0.000 0.769 158 S HN 0.319 nan 8.310 nan 0.000 0.533 159 E N 0.201 120.039 120.200 -0.604 0.000 2.435 159 E HA 0.187 4.535 4.350 -0.003 0.000 0.195 159 E C -0.477 175.861 176.600 -0.436 0.000 1.029 159 E CA 0.330 56.361 56.400 -0.614 0.000 0.865 159 E CB 0.085 29.258 29.700 -0.880 0.000 0.833 159 E HN 0.649 nan 8.360 nan 0.000 0.510 160 F N -0.043 119.890 119.950 -0.029 0.000 2.598 160 F HA 0.369 4.895 4.527 -0.003 0.000 0.327 160 F C 0.239 176.058 175.800 0.032 0.000 1.057 160 F CA -1.610 56.408 58.000 0.031 0.000 0.957 160 F CB 1.063 40.117 39.000 0.089 0.000 1.278 160 F HN -0.273 nan 8.300 nan 0.000 0.484 161 N N 1.957 120.828 118.700 0.285 0.000 2.564 161 N HA 0.326 5.064 4.740 -0.003 0.000 0.248 161 N C -1.750 173.865 175.510 0.175 0.000 0.986 161 N CA -0.391 52.764 53.050 0.175 0.000 0.921 161 N CB 0.654 39.222 38.487 0.134 0.000 1.136 161 N HN 0.412 nan 8.380 nan 0.000 0.509 162 L N 3.413 124.733 121.223 0.162 0.000 2.319 162 L HA 0.425 4.763 4.340 -0.003 0.000 0.280 162 L C 0.068 177.000 176.870 0.104 0.000 1.099 162 L CA -0.587 54.342 54.840 0.149 0.000 0.828 162 L CB 0.993 43.153 42.059 0.168 0.000 1.150 162 L HN 0.431 nan 8.230 nan 0.000 0.442 163 V N -0.472 119.495 119.914 0.088 0.000 2.962 163 V HA 0.621 4.739 4.120 -0.003 0.000 0.313 163 V C -0.680 175.444 176.094 0.049 0.000 1.099 163 V CA -0.974 61.368 62.300 0.071 0.000 0.971 163 V CB 2.153 34.026 31.823 0.083 0.000 1.028 163 V HN 0.620 nan 8.190 nan 0.000 0.430 164 D N 2.669 123.096 120.400 0.045 0.000 2.352 164 D HA 0.592 5.230 4.640 -0.003 0.000 0.245 164 D C 0.645 176.955 176.300 0.017 0.000 1.224 164 D CA 0.419 54.444 54.000 0.042 0.000 0.879 164 D CB 1.429 42.251 40.800 0.036 0.000 1.057 164 D HN 0.965 nan 8.370 nan 0.000 0.491 165 A N 3.167 125.998 122.820 0.019 0.000 2.387 165 A HA 0.063 4.381 4.320 -0.003 0.000 0.234 165 A C 2.047 179.596 177.584 -0.058 0.000 1.253 165 A CA 0.062 52.054 52.037 -0.074 0.000 0.894 165 A CB -0.034 18.927 19.000 -0.066 0.000 0.963 165 A HN 0.509 nan 8.150 nan 0.000 0.508 166 S N 0.164 115.926 115.700 0.105 0.000 2.393 166 S HA -0.223 4.245 4.470 -0.003 0.000 0.234 166 S C 1.728 176.187 174.600 -0.234 0.000 1.064 166 S CA 2.048 60.240 58.200 -0.014 0.000 1.088 166 S CB -0.378 62.806 63.200 -0.027 0.000 0.939 166 S HN 0.615 nan 8.310 nan 0.000 0.448 167 L N 0.229 121.307 121.223 -0.241 0.000 2.395 167 L HA 0.096 4.434 4.340 -0.003 0.000 0.218 167 L C 2.547 179.170 176.870 -0.412 0.000 1.130 167 L CA 0.701 55.377 54.840 -0.274 0.000 0.826 167 L CB -0.591 41.351 42.059 -0.195 0.000 0.941 167 L HN 0.441 nan 8.230 nan 0.000 0.451 168 G N -0.053 108.316 108.800 -0.719 0.000 2.430 168 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.216 168 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.216 168 G C 1.497 176.056 174.900 -0.567 0.000 1.146 168 G CA 0.135 44.544 45.100 -1.151 0.000 0.793 168 G HN 0.188 nan 8.290 nan 0.000 0.537 169 L N 1.313 122.277 121.223 -0.432 0.000 2.109 169 L HA 0.321 4.659 4.340 -0.003 0.000 0.207 169 L C 2.941 179.571 176.870 -0.400 0.000 1.086 169 L CA 1.791 56.428 54.840 -0.337 0.000 0.760 169 L CB -0.662 41.181 42.059 -0.360 0.000 0.910 169 L HN 0.195 nan 8.230 nan 0.000 0.437 170 A N -0.479 122.123 122.820 -0.362 0.000 1.933 170 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 170 A C 2.440 179.873 177.584 -0.251 0.000 1.175 170 A CA 1.912 53.766 52.037 -0.306 0.000 0.628 170 A CB -0.599 18.248 19.000 -0.255 0.000 0.814 170 A HN 0.505 nan 8.150 nan 0.000 0.444 171 K N -0.904 119.364 120.400 -0.220 0.000 2.217 171 K HA -0.106 4.213 4.320 -0.003 0.000 0.202 171 K C 1.817 178.340 176.600 -0.128 0.000 1.051 171 K CA 1.440 57.644 56.287 -0.138 0.000 0.952 171 K CB -0.346 32.099 32.500 -0.092 0.000 0.736 171 K HN 0.522 nan 8.250 nan 0.000 0.453 172 C N 0.537 119.706 119.300 -0.218 0.000 2.500 172 C HA 0.074 4.532 4.460 -0.003 0.000 0.279 172 C C 2.381 177.135 174.990 -0.393 0.000 1.288 172 C CA 0.214 59.075 59.018 -0.263 0.000 1.710 172 C CB -0.648 26.810 27.740 -0.471 0.000 2.052 172 C HN 0.474 nan 8.230 nan 0.000 0.488 173 L N 1.166 122.032 121.223 -0.595 0.000 2.201 173 L HA -0.107 4.232 4.340 -0.003 0.000 0.212 173 L C 2.786 179.540 176.870 -0.192 0.000 1.105 173 L CA 1.233 55.755 54.840 -0.530 0.000 0.775 173 L CB -0.652 41.096 42.059 -0.518 0.000 0.913 173 L HN 0.345 nan 8.230 nan 0.000 0.440 174 A N 0.008 122.736 122.820 -0.153 0.000 1.933 174 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 174 A C 1.210 178.789 177.584 -0.009 0.000 1.175 174 A CA 0.838 52.829 52.037 -0.075 0.000 0.628 174 A CB -0.275 18.678 19.000 -0.078 0.000 0.814 174 A HN 0.201 nan 8.150 nan 0.000 0.444 175 I N 1.011 121.592 120.570 0.019 0.000 2.291 175 I HA 0.270 4.438 4.170 -0.003 0.000 0.290 175 I C -0.518 175.671 176.117 0.119 0.000 1.050 175 I CA -0.523 60.816 61.300 0.065 0.000 1.245 175 I CB 0.585 38.628 38.000 0.071 0.000 1.405 175 I HN 0.012 nan 8.210 nan 0.000 0.478 176 K N 4.710 125.177 120.400 0.112 0.000 2.249 176 K HA 0.212 4.530 4.320 -0.003 0.000 0.280 176 K C 0.094 176.755 176.600 0.101 0.000 1.033 176 K CA -0.414 55.954 56.287 0.135 0.000 0.946 176 K CB 0.746 33.318 32.500 0.119 0.000 1.005 176 K HN 0.577 nan 8.250 nan 0.000 0.469 177 D N 0.026 120.482 120.400 0.093 0.000 2.478 177 D HA 0.009 4.647 4.640 -0.003 0.000 0.274 177 D C 0.823 177.129 176.300 0.010 0.000 1.234 177 D CA -0.253 53.776 54.000 0.049 0.000 1.069 177 D CB 0.344 41.167 40.800 0.038 0.000 1.113 177 D HN 0.574 nan 8.370 nan 0.000 0.571 178 E N -1.363 118.835 120.200 -0.002 0.000 2.072 178 E HA -0.263 4.085 4.350 -0.003 0.000 0.191 178 E C 1.774 178.343 176.600 -0.052 0.000 0.985 178 E CA 0.854 57.246 56.400 -0.013 0.000 0.801 178 E CB 0.063 29.759 29.700 -0.007 0.000 0.750 178 E HN 0.412 nan 8.360 nan 0.000 0.452 179 Q N 1.064 120.818 119.800 -0.077 0.000 2.079 179 Q HA -0.174 4.164 4.340 -0.003 0.000 0.200 179 Q C 1.653 177.515 176.000 -0.230 0.000 0.974 179 Q CA 1.931 57.658 55.803 -0.127 0.000 0.840 179 Q CB -0.016 28.647 28.738 -0.124 0.000 0.898 179 Q HN 0.355 nan 8.270 nan 0.000 0.430 180 E N -0.371 119.668 120.200 -0.267 0.000 2.077 180 E HA -0.161 4.187 4.350 -0.003 0.000 0.193 180 E C 2.046 178.447 176.600 -0.331 0.000 0.989 180 E CA 1.213 57.306 56.400 -0.511 0.000 0.800 180 E CB -0.174 29.352 29.700 -0.290 0.000 0.746 180 E HN 0.340 nan 8.360 nan 0.000 0.452 181 L N 0.583 121.733 121.223 -0.121 0.000 2.046 181 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 181 L C 2.598 179.385 176.870 -0.139 0.000 1.077 181 L CA 0.983 55.813 54.840 -0.016 0.000 0.747 181 L CB -0.495 41.618 42.059 0.090 0.000 0.896 181 L HN 0.156 nan 8.230 nan 0.000 0.432 182 A N 0.357 123.094 122.820 -0.140 0.000 1.902 182 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 182 A C 2.048 179.554 177.584 -0.130 0.000 1.181 182 A CA 1.960 53.914 52.037 -0.138 0.000 0.623 182 A CB -0.562 18.382 19.000 -0.093 0.000 0.818 182 A HN 0.445 nan 8.150 nan 0.000 0.443 183 N N 0.253 118.851 118.700 -0.170 0.000 2.120 183 N HA -0.099 4.639 4.740 -0.003 0.000 0.188 183 N C 1.607 177.146 175.510 0.047 0.000 1.024 183 N CA 1.647 54.650 53.050 -0.078 0.000 0.852 183 N CB -0.486 37.800 38.487 -0.336 0.000 1.003 183 N HN 0.591 nan 8.380 nan 0.000 0.424 184 I N 0.895 121.421 120.570 -0.073 0.000 2.353 184 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 184 I C 2.398 178.342 176.117 -0.289 0.000 1.119 184 I CA 0.809 62.097 61.300 -0.021 0.000 1.417 184 I CB -0.138 37.915 38.000 0.088 0.000 1.078 184 I HN 0.104 nan 8.210 nan 0.000 0.421 185 K N 1.327 121.319 120.400 -0.679 0.000 2.057 185 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 185 K C 2.148 178.520 176.600 -0.380 0.000 1.049 185 K CA 1.535 57.247 56.287 -0.958 0.000 0.931 185 K CB -0.333 31.608 32.500 -0.932 0.000 0.714 185 K HN 0.354 nan 8.250 nan 0.000 0.440 186 G N 0.617 109.292 108.800 -0.208 0.000 2.459 186 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.217 186 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.217 186 G C 1.590 176.341 174.900 -0.248 0.000 1.183 186 G CA 1.071 46.042 45.100 -0.216 0.000 0.776 186 G HN 0.443 nan 8.290 nan 0.000 0.552 187 A N 0.637 123.424 122.820 -0.054 0.000 1.917 187 A HA -0.073 4.246 4.320 -0.003 0.000 0.219 187 A C 2.716 180.325 177.584 0.042 0.000 1.182 187 A CA 2.504 54.566 52.037 0.043 0.000 0.633 187 A CB -0.753 18.377 19.000 0.215 0.000 0.819 187 A HN 0.336 nan 8.150 nan 0.000 0.448 188 S N -0.876 114.839 115.700 0.025 0.000 2.368 188 S HA -0.134 4.334 4.470 -0.003 0.000 0.225 188 S C 2.072 176.706 174.600 0.057 0.000 1.030 188 S CA 1.333 59.586 58.200 0.089 0.000 0.999 188 S CB -0.288 62.974 63.200 0.103 0.000 0.844 188 S HN 0.608 nan 8.310 nan 0.000 0.459 189 R N 0.429 120.905 120.500 -0.040 0.000 2.096 189 R HA -0.048 4.290 4.340 -0.003 0.000 0.235 189 R C 2.173 178.430 176.300 -0.072 0.000 1.127 189 R CA 1.261 57.329 56.100 -0.053 0.000 0.968 189 R CB -0.508 29.724 30.300 -0.112 0.000 0.861 189 R HN 0.259 nan 8.270 nan 0.000 0.440 190 V N 0.177 119.992 119.914 -0.166 0.000 2.358 190 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 190 V C 2.131 178.144 176.094 -0.134 0.000 1.047 190 V CA 1.858 63.983 62.300 -0.291 0.000 1.035 190 V CB -0.315 31.101 31.823 -0.679 0.000 0.658 190 V HN 0.280 nan 8.190 nan 0.000 0.452 191 S N -0.318 115.442 115.700 0.101 0.000 2.359 191 S HA -0.189 4.279 4.470 -0.003 0.000 0.224 191 S C 1.971 176.752 174.600 0.301 0.000 1.035 191 S CA 1.676 60.118 58.200 0.403 0.000 1.018 191 S CB -0.294 63.141 63.200 0.392 0.000 0.876 191 S HN 0.369 nan 8.310 nan 0.000 0.448 192 V N 1.350 121.386 119.914 0.204 0.000 2.719 192 V HA 0.020 4.138 4.120 -0.003 0.000 0.252 192 V C 2.287 178.497 176.094 0.194 0.000 1.065 192 V CA 1.365 63.786 62.300 0.202 0.000 1.086 192 V CB -0.643 31.279 31.823 0.166 0.000 0.700 192 V HN 0.473 nan 8.190 nan 0.000 0.467 193 A N -0.383 122.523 122.820 0.143 0.000 1.898 193 A HA 0.000 4.318 4.320 -0.003 0.000 0.216 193 A C 1.472 179.195 177.584 0.232 0.000 1.181 193 A CA 1.361 53.474 52.037 0.126 0.000 0.620 193 A CB -0.493 18.524 19.000 0.029 0.000 0.819 193 A HN 0.362 nan 8.150 nan 0.000 0.442 197 K N 0.605 121.166 120.400 0.267 0.000 2.266 197 K HA 0.385 4.704 4.320 -0.003 0.000 0.209 197 K C 1.587 178.365 176.600 0.296 0.000 1.065 197 K CA 0.638 57.071 56.287 0.244 0.000 0.946 197 K CB -0.766 31.861 32.500 0.213 0.000 1.069 197 K HN 0.347 nan 8.250 nan 0.000 0.472 198 Y N 0.858 121.341 120.300 0.305 0.000 2.153 198 Y HA -0.127 4.421 4.550 -0.003 0.000 0.289 198 Y C 2.271 178.286 175.900 0.191 0.000 1.127 198 Y CA 1.317 59.548 58.100 0.219 0.000 1.131 198 Y CB -0.323 38.183 38.460 0.077 0.000 0.995 198 Y HN 0.003 nan 8.280 nan 0.000 0.505 199 F N 0.423 120.495 119.950 0.202 0.000 2.084 199 F HA -0.172 4.353 4.527 -0.004 0.000 0.296 199 F C 2.412 178.207 175.800 -0.008 0.000 1.111 199 F CA 2.186 60.250 58.000 0.108 0.000 1.224 199 F CB -0.952 38.134 39.000 0.142 0.000 0.991 199 F HN -0.029 nan 8.300 nan 0.000 0.471 200 V N -1.955 117.923 119.914 -0.061 0.000 2.626 200 V HA -0.187 3.932 4.120 -0.003 0.000 0.252 200 V C 1.901 177.818 176.094 -0.296 0.000 1.067 200 V CA 2.135 64.275 62.300 -0.267 0.000 1.081 200 V CB -0.971 30.842 31.823 -0.017 0.000 0.686 200 V HN 0.194 nan 8.190 nan 0.000 0.468 201 D N 0.432 120.703 120.400 -0.215 0.000 2.097 201 D HA -0.098 4.540 4.640 -0.003 0.000 0.197 201 D C 2.230 178.290 176.300 -0.401 0.000 0.984 201 D CA 1.612 55.466 54.000 -0.242 0.000 0.826 201 D CB -0.171 40.519 40.800 -0.184 0.000 0.973 201 D HN 0.475 nan 8.370 nan 0.000 0.460 202 E N 0.100 119.983 120.200 -0.529 0.000 2.051 202 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 202 E C 1.911 178.112 176.600 -0.666 0.000 0.991 202 E CA 0.283 56.247 56.400 -0.726 0.000 0.799 202 E CB -0.463 28.879 29.700 -0.598 0.000 0.748 202 E HN 0.144 nan 8.360 nan 0.000 0.449 203 L N 0.676 121.611 121.223 -0.480 0.000 1.989 203 L HA -0.215 4.123 4.340 -0.003 0.000 0.211 203 L C 2.153 178.855 176.870 -0.281 0.000 1.071 203 L CA 2.601 57.243 54.840 -0.331 0.000 0.749 203 L CB -1.138 40.533 42.059 -0.648 0.000 0.890 203 L HN 0.231 nan 8.230 nan 0.000 0.431 204 S N -2.347 113.135 115.700 -0.364 0.000 2.406 204 S HA -0.171 4.297 4.470 -0.003 0.000 0.228 204 S C 1.972 176.440 174.600 -0.221 0.000 1.020 204 S CA 1.267 59.269 58.200 -0.330 0.000 0.965 204 S CB -1.409 61.508 63.200 -0.472 0.000 0.798 204 S HN 0.714 nan 8.310 nan 0.000 0.488 205 T N -1.071 113.318 114.554 -0.275 0.000 2.896 205 T HA -0.017 4.331 4.350 -0.003 0.000 0.263 205 T C 1.652 176.246 174.700 -0.177 0.000 1.050 205 T CA 0.589 62.551 62.100 -0.231 0.000 1.140 205 T CB -0.739 67.954 68.868 -0.292 0.000 0.877 205 T HN 0.280 nan 8.240 nan 0.000 0.457 206 Y N 1.986 122.131 120.300 -0.258 0.000 2.053 206 Y HA -0.045 4.504 4.550 -0.002 0.000 0.277 206 Y C 2.609 178.375 175.900 -0.223 0.000 1.159 206 Y CA 0.458 58.396 58.100 -0.270 0.000 1.125 206 Y CB -0.912 37.331 38.460 -0.361 0.000 0.969 206 Y HN 0.165 nan 8.280 nan 0.000 0.492 207 I N 0.095 120.623 120.570 -0.069 0.000 2.208 207 I HA -0.291 3.878 4.170 -0.003 0.000 0.245 207 I C 2.241 178.324 176.117 -0.056 0.000 1.097 207 I CA 1.796 62.996 61.300 -0.167 0.000 1.363 207 I CB -1.445 36.300 38.000 -0.424 0.000 1.051 207 I HN 0.234 nan 8.210 nan 0.000 0.413 208 D N 0.877 121.264 120.400 -0.022 0.000 2.084 208 D HA -0.210 4.428 4.640 -0.003 0.000 0.194 208 D C 1.711 178.034 176.300 0.039 0.000 0.990 208 D CA 1.369 55.393 54.000 0.039 0.000 0.826 208 D CB -0.040 40.760 40.800 0.001 0.000 0.971 208 D HN 0.398 nan 8.370 nan 0.000 0.453 209 Q N -0.798 119.002 119.800 0.000 0.000 2.225 209 Q HA 0.326 4.664 4.340 -0.003 0.000 0.222 209 Q C 0.890 176.886 176.000 -0.006 0.000 0.887 209 Q CA 0.283 56.086 55.803 0.001 0.000 0.958 209 Q CB 0.455 29.183 28.738 -0.017 0.000 1.058 209 Q HN 0.363 nan 8.270 nan 0.000 0.459 210 G N 1.728 110.519 108.800 -0.015 0.000 2.337 210 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.290 210 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.290 210 G C -0.161 174.691 174.900 -0.079 0.000 1.003 210 G CA 0.369 45.440 45.100 -0.049 0.000 0.825 210 G HN 0.281 nan 8.290 nan 0.000 0.509 211 K N 0.138 120.496 120.400 -0.071 0.000 2.416 211 K HA 0.226 4.544 4.320 -0.003 0.000 0.283 211 K C 0.491 176.942 176.600 -0.247 0.000 1.037 211 K CA 0.005 56.220 56.287 -0.119 0.000 0.995 211 K CB 0.465 32.962 32.500 -0.005 0.000 0.938 211 K HN -0.088 nan 8.250 nan 0.000 0.475 212 K N 4.167 124.426 120.400 -0.235 0.000 2.231 212 K HA 0.294 4.612 4.320 -0.003 0.000 0.275 212 K C -0.561 175.852 176.600 -0.313 0.000 1.105 212 K CA -0.134 55.996 56.287 -0.261 0.000 0.931 212 K CB 0.104 32.491 32.500 -0.189 0.000 1.296 212 K HN 0.588 nan 8.250 nan 0.000 0.446 213 I N 1.643 121.967 120.570 -0.409 0.000 2.582 213 I HA 0.235 4.403 4.170 -0.003 0.000 0.292 213 I C 0.177 176.096 176.117 -0.330 0.000 1.066 213 I CA -0.497 60.548 61.300 -0.425 0.000 1.053 213 I CB 1.996 39.532 38.000 -0.773 0.000 1.241 213 I HN 0.520 nan 8.210 nan 0.000 0.421 214 T N 1.357 115.774 114.554 -0.228 0.000 2.828 214 T HA 0.254 4.602 4.350 -0.003 0.000 0.290 214 T C 1.002 175.652 174.700 -0.083 0.000 1.019 214 T CA 0.137 62.110 62.100 -0.211 0.000 1.031 214 T CB 0.813 69.611 68.868 -0.116 0.000 1.001 214 T HN 0.690 nan 8.240 nan 0.000 0.531 215 H N 0.505 119.608 119.070 0.055 0.000 2.357 215 H HA -0.049 4.505 4.556 -0.002 0.000 0.301 215 H C 2.723 178.104 175.328 0.089 0.000 1.082 215 H CA 1.642 57.752 56.048 0.104 0.000 1.342 215 H CB -0.058 29.738 29.762 0.056 0.000 1.389 215 H HN 0.778 nan 8.280 nan 0.000 0.511 216 S N 1.262 117.063 115.700 0.167 0.000 2.359 216 S HA -0.211 4.257 4.470 -0.003 0.000 0.224 216 S C 1.875 176.529 174.600 0.089 0.000 1.035 216 S CA 1.285 59.538 58.200 0.089 0.000 1.018 216 S CB -0.212 63.017 63.200 0.047 0.000 0.876 216 S HN 0.336 nan 8.310 nan 0.000 0.448 217 K N 0.108 120.555 120.400 0.078 0.000 2.044 217 K HA -0.078 4.240 4.320 -0.003 0.000 0.210 217 K C 1.975 178.684 176.600 0.181 0.000 1.049 217 K CA 1.634 57.965 56.287 0.074 0.000 0.927 217 K CB -0.373 32.129 32.500 0.003 0.000 0.713 217 K HN 0.365 nan 8.250 nan 0.000 0.443 218 F N 1.491 121.463 119.950 0.037 0.000 2.098 218 F HA -0.119 4.406 4.527 -0.004 0.000 0.294 218 F C 2.592 178.475 175.800 0.139 0.000 1.107 218 F CA 1.198 59.269 58.000 0.117 0.000 1.234 218 F CB -1.015 38.071 39.000 0.145 0.000 1.002 218 F HN -0.060 nan 8.300 nan 0.000 0.472 219 S N 0.155 115.985 115.700 0.217 0.000 2.380 219 S HA -0.227 4.241 4.470 -0.003 0.000 0.229 219 S C 1.764 176.351 174.600 -0.020 0.000 1.043 219 S CA 2.058 60.255 58.200 -0.004 0.000 1.038 219 S CB -0.495 62.677 63.200 -0.046 0.000 0.872 219 S HN 0.444 nan 8.310 nan 0.000 0.456 220 D N 0.771 121.193 120.400 0.038 0.000 2.183 220 D HA 0.029 4.667 4.640 -0.003 0.000 0.203 220 D C 1.341 177.674 176.300 0.054 0.000 0.969 220 D CA 0.399 54.400 54.000 0.002 0.000 0.842 220 D CB -0.426 40.385 40.800 0.017 0.000 0.957 220 D HN 0.626 nan 8.370 nan 0.000 0.484 224 S N 1.084 116.853 115.700 0.114 0.000 2.547 224 S HA -0.066 4.402 4.470 -0.003 0.000 0.235 224 S C 1.763 176.447 174.600 0.141 0.000 0.980 224 S CA 0.577 58.855 58.200 0.131 0.000 0.941 224 S CB 0.017 63.266 63.200 0.081 0.000 0.763 224 S HN 0.282 nan 8.310 nan 0.000 0.532 225 L N 1.275 122.572 121.223 0.123 0.000 2.191 225 L HA 0.221 4.559 4.340 -0.003 0.000 0.212 225 L C 1.999 179.012 176.870 0.237 0.000 1.103 225 L CA 1.116 55.928 54.840 -0.047 0.000 0.769 225 L CB -0.505 41.314 42.059 -0.400 0.000 0.908 225 L HN 0.424 nan 8.230 nan 0.000 0.438 226 I N -0.893 119.935 120.570 0.431 0.000 2.614 226 I HA -0.232 3.936 4.170 -0.003 0.000 0.258 226 I C 1.051 177.350 176.117 0.304 0.000 1.189 226 I CA 1.192 62.746 61.300 0.423 0.000 1.462 226 I CB -0.114 38.045 38.000 0.265 0.000 1.092 226 I HN 0.264 nan 8.210 nan 0.000 0.442 227 D N 0.395 120.939 120.400 0.241 0.000 2.349 227 D HA 0.015 4.653 4.640 -0.003 0.000 0.214 227 D C 0.228 176.626 176.300 0.163 0.000 1.063 227 D CA 0.269 54.368 54.000 0.166 0.000 0.847 227 D CB -0.236 40.640 40.800 0.127 0.000 0.933 227 D HN 0.229 nan 8.370 nan 0.000 0.513 228 N N 1.584 120.413 118.700 0.215 0.000 2.936 228 N HA -0.013 4.725 4.740 -0.003 0.000 0.243 228 N C 0.873 176.567 175.510 0.307 0.000 1.149 228 N CA -0.118 53.044 53.050 0.187 0.000 0.914 228 N CB 0.540 39.081 38.487 0.091 0.000 1.179 228 N HN 0.111 nan 8.380 nan 0.000 0.502 229 E N 1.338 121.702 120.200 0.273 0.000 2.427 229 E HA -0.007 4.341 4.350 -0.003 0.000 0.196 229 E C 1.235 177.990 176.600 0.258 0.000 1.028 229 E CA 0.532 57.134 56.400 0.337 0.000 0.864 229 E CB 0.105 29.902 29.700 0.163 0.000 0.813 229 E HN 0.398 nan 8.360 nan 0.000 0.514 230 A N 1.248 124.174 122.820 0.177 0.000 1.972 230 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 230 A C 1.923 179.560 177.584 0.090 0.000 1.169 230 A CA 1.114 53.218 52.037 0.111 0.000 0.635 230 A CB -0.840 18.215 19.000 0.092 0.000 0.810 230 A HN 0.499 nan 8.150 nan 0.000 0.446 231 F N -0.538 119.376 119.950 -0.059 0.000 2.234 231 F HA -0.060 4.465 4.527 -0.002 0.000 0.299 231 F C 1.425 177.046 175.800 -0.298 0.000 1.087 231 F CA 1.187 59.045 58.000 -0.236 0.000 1.340 231 F CB -0.225 38.499 39.000 -0.460 0.000 1.031 231 F HN 0.183 nan 8.300 nan 0.000 0.500 232 F N 0.035 119.891 119.950 -0.157 0.000 2.789 232 F HA 0.103 4.628 4.527 -0.003 0.000 0.300 232 F C 2.007 177.663 175.800 -0.240 0.000 1.132 232 F CA 0.444 58.280 58.000 -0.273 0.000 1.404 232 F CB -0.426 38.495 39.000 -0.133 0.000 1.114 232 F HN -0.013 nan 8.300 nan 0.000 0.584 233 Q N -0.655 119.120 119.800 -0.041 0.000 2.356 233 Q HA 0.080 4.418 4.340 -0.003 0.000 0.205 233 Q C 0.440 176.381 176.000 -0.099 0.000 0.901 233 Q CA 0.076 55.851 55.803 -0.046 0.000 0.938 233 Q CB 0.262 28.997 28.738 -0.005 0.000 1.081 233 Q HN 0.056 nan 8.270 nan 0.000 0.517 234 T N 1.829 116.271 114.554 -0.186 0.000 2.866 234 T HA -0.039 4.309 4.350 -0.003 0.000 0.293 234 T C 1.014 175.623 174.700 -0.152 0.000 1.005 234 T CA 0.128 62.116 62.100 -0.187 0.000 1.162 234 T CB 0.587 69.274 68.868 -0.303 0.000 0.968 234 T HN 0.075 nan 8.240 nan 0.000 0.530 235 K N 2.385 122.728 120.400 -0.095 0.000 2.103 235 K HA -0.063 4.255 4.320 -0.003 0.000 0.204 235 K C 2.676 179.234 176.600 -0.071 0.000 1.052 235 K CA 1.197 57.441 56.287 -0.071 0.000 0.945 235 K CB -0.698 31.774 32.500 -0.047 0.000 0.722 235 K HN 0.758 nan 8.250 nan 0.000 0.443 236 S N 0.942 116.600 115.700 -0.070 0.000 2.420 236 S HA -0.121 4.347 4.470 -0.003 0.000 0.237 236 S C 0.891 175.452 174.600 -0.066 0.000 1.023 236 S CA 0.545 58.713 58.200 -0.053 0.000 0.991 236 S CB -0.340 62.837 63.200 -0.039 0.000 0.792 236 S HN 0.021 nan 8.310 nan 0.000 0.488 237 L N 2.765 123.918 121.223 -0.117 0.000 2.363 237 L HA 0.317 4.655 4.340 -0.003 0.000 0.286 237 L C 0.454 177.264 176.870 -0.100 0.000 1.106 237 L CA 0.158 54.920 54.840 -0.130 0.000 0.859 237 L CB -0.031 41.883 42.059 -0.242 0.000 1.223 237 L HN 0.226 nan 8.230 nan 0.000 0.446 238 K N 5.214 125.572 120.400 -0.070 0.000 2.449 238 K HA 0.156 4.474 4.320 -0.003 0.000 0.237 238 K C 0.559 177.112 176.600 -0.078 0.000 1.265 238 K CA 0.132 56.382 56.287 -0.061 0.000 1.193 238 K CB 0.006 32.481 32.500 -0.042 0.000 1.515 238 K HN 0.554 nan 8.250 nan 0.000 0.259 239 L N 0.162 121.329 121.223 -0.093 0.000 2.857 239 L HA 0.126 4.464 4.340 -0.003 0.000 0.249 239 L C 1.837 178.644 176.870 -0.104 0.000 1.172 239 L CA -0.119 54.652 54.840 -0.115 0.000 0.980 239 L CB 0.470 42.460 42.059 -0.115 0.000 1.299 239 L HN 0.583 nan 8.230 nan 0.000 0.535 240 G N 0.903 109.656 108.800 -0.078 0.000 2.499 240 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.221 240 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.221 240 G C 1.044 175.909 174.900 -0.059 0.000 1.109 240 G CA 1.161 46.225 45.100 -0.061 0.000 0.749 240 G HN 0.586 nan 8.290 nan 0.000 0.568 241 D N -0.412 119.945 120.400 -0.072 0.000 2.349 241 D HA 0.039 4.677 4.640 -0.003 0.000 0.214 241 D C 0.663 176.924 176.300 -0.064 0.000 1.063 241 D CA -0.375 53.592 54.000 -0.055 0.000 0.847 241 D CB 0.038 40.810 40.800 -0.046 0.000 0.933 241 D HN 0.112 nan 8.370 nan 0.000 0.513 242 I N 2.156 122.648 120.570 -0.131 0.000 2.352 242 I HA 0.090 4.258 4.170 -0.003 0.000 0.290 242 I C 0.294 176.358 176.117 -0.089 0.000 1.036 242 I CA -0.576 60.592 61.300 -0.220 0.000 1.336 242 I CB 0.803 38.546 38.000 -0.428 0.000 1.407 242 I HN -0.129 nan 8.210 nan 0.000 0.497 243 D N 7.142 127.595 120.400 0.090 0.000 2.367 243 D HA 0.069 4.707 4.640 -0.003 0.000 0.255 243 D C 1.206 177.544 176.300 0.062 0.000 1.300 243 D CA 0.003 54.059 54.000 0.093 0.000 0.959 243 D CB 0.559 41.434 40.800 0.125 0.000 1.064 243 D HN 0.421 nan 8.370 nan 0.000 0.509 244 L N 2.325 123.510 121.223 -0.062 0.000 2.353 244 L HA -0.120 4.218 4.340 -0.003 0.000 0.220 244 L C 1.225 178.038 176.870 -0.096 0.000 1.133 244 L CA 0.694 55.437 54.840 -0.162 0.000 0.798 244 L CB -0.082 41.858 42.059 -0.199 0.000 0.922 244 L HN 0.276 nan 8.230 nan 0.000 0.445 245 D N -0.395 119.985 120.400 -0.034 0.000 2.363 245 D HA -0.075 4.563 4.640 -0.003 0.000 0.226 245 D C 1.578 177.877 176.300 -0.002 0.000 1.020 245 D CA 0.713 54.699 54.000 -0.024 0.000 0.892 245 D CB 0.196 40.981 40.800 -0.025 0.000 0.900 245 D HN 0.415 nan 8.370 nan 0.000 0.531 246 Q N -0.112 119.710 119.800 0.038 0.000 2.172 246 Q HA 0.156 4.494 4.340 -0.003 0.000 0.217 246 Q C -0.303 175.772 176.000 0.126 0.000 0.832 246 Q CA -0.332 55.499 55.803 0.047 0.000 1.010 246 Q CB 1.244 29.957 28.738 -0.042 0.000 1.133 246 Q HN 0.104 nan 8.270 nan 0.000 0.489 247 L N 1.593 122.863 121.223 0.077 0.000 2.309 247 L HA 0.346 4.684 4.340 -0.003 0.000 0.282 247 L C -0.442 176.441 176.870 0.023 0.000 1.036 247 L CA 0.194 55.060 54.840 0.044 0.000 0.806 247 L CB 0.981 42.925 42.059 -0.192 0.000 1.220 247 L HN -0.081 nan 8.230 nan 0.000 0.429 248 E N 2.489 122.737 120.200 0.080 0.000 2.433 248 E HA 0.197 4.545 4.350 -0.003 0.000 0.278 248 E C -1.633 174.968 176.600 0.001 0.000 0.976 248 E CA -0.524 55.908 56.400 0.054 0.000 0.793 248 E CB 0.945 30.711 29.700 0.109 0.000 1.311 248 E HN 0.474 nan 8.360 nan 0.000 0.460 249 W N 0.413 121.705 121.300 -0.013 0.000 2.190 249 W HA 0.082 4.741 4.660 -0.002 0.000 0.330 249 W C 1.289 177.752 176.519 -0.093 0.000 1.299 249 W CA -0.555 56.652 57.345 -0.230 0.000 1.215 249 W CB 0.505 29.798 29.460 -0.278 0.000 1.147 249 W HN 0.518 nan 8.180 nan 0.000 0.563 250 C N 1.747 121.151 119.300 0.175 0.000 2.475 250 C HA -0.004 4.454 4.460 -0.003 0.000 0.279 250 C C 0.149 175.262 174.990 0.205 0.000 1.322 250 C CA 0.518 59.681 59.018 0.241 0.000 1.734 250 C CB -1.437 26.454 27.740 0.252 0.000 2.005 250 C HN 0.634 nan 8.230 nan 0.000 0.495 251 Y N -3.395 116.878 120.300 -0.044 0.000 2.788 251 Y HA 0.448 4.996 4.550 -0.004 0.000 0.335 251 Y C -0.564 175.175 175.900 -0.268 0.000 1.287 251 Y CA -1.330 56.673 58.100 -0.162 0.000 1.068 251 Y CB -0.142 38.149 38.460 -0.282 0.000 1.340 251 Y HN -0.322 nan 8.280 nan 0.000 0.449 252 T N 3.945 118.373 114.554 -0.210 0.000 2.779 252 T HA 0.331 4.679 4.350 -0.003 0.000 0.296 252 T C -2.663 171.809 174.700 -0.380 0.000 0.938 252 T CA -0.862 60.989 62.100 -0.416 0.000 1.119 252 T CB 0.330 69.060 68.868 -0.231 0.000 0.891 252 T HN 0.313 nan 8.240 nan 0.000 0.526 253 P HA 0.045 nan 4.420 nan 0.000 0.261 253 P C -0.426 176.765 177.300 -0.180 0.000 1.173 253 P CA 0.183 63.014 63.100 -0.448 0.000 0.760 253 P CB 0.167 31.549 31.700 -0.531 0.000 0.783 254 I N 4.831 125.382 120.570 -0.032 0.000 2.312 254 I HA 0.304 4.472 4.170 -0.003 0.000 0.291 254 I C 0.418 176.482 176.117 -0.088 0.000 1.031 254 I CA -0.095 61.193 61.300 -0.020 0.000 1.293 254 I CB 0.208 38.239 38.000 0.052 0.000 1.403 254 I HN 0.121 nan 8.210 nan 0.000 0.484 255 I N 6.598 127.101 120.570 -0.111 0.000 2.545 255 I HA 0.463 4.631 4.170 -0.003 0.000 0.292 255 I C -0.661 175.294 176.117 -0.271 0.000 1.040 255 I CA -0.589 60.636 61.300 -0.126 0.000 1.068 255 I CB 1.858 39.802 38.000 -0.093 0.000 1.251 255 I HN 0.545 nan 8.210 nan 0.000 0.424 256 Q N 4.591 124.251 119.800 -0.235 0.000 2.340 256 Q HA 0.708 5.047 4.340 -0.003 0.000 0.276 256 Q C -1.185 174.727 176.000 -0.147 0.000 1.048 256 Q CA -0.831 54.748 55.803 -0.373 0.000 0.832 256 Q CB 2.924 31.610 28.738 -0.086 0.000 1.373 256 Q HN 0.858 nan 8.270 nan 0.000 0.409 257 S N -1.168 114.355 115.700 -0.296 0.000 2.724 257 S HA 0.732 5.200 4.470 -0.003 0.000 0.278 257 S C 0.357 174.888 174.600 -0.116 0.000 1.190 257 S CA -0.236 57.987 58.200 0.038 0.000 0.860 257 S CB 0.950 64.356 63.200 0.344 0.000 1.206 257 S HN 1.319 nan 8.310 nan 0.000 0.507 258 G N -0.186 108.632 108.800 0.031 0.000 2.225 258 G HA2 0.255 4.213 3.960 -0.003 0.000 0.267 258 G HA3 0.255 4.213 3.960 -0.003 0.000 0.267 258 G C 1.536 176.288 174.900 -0.247 0.000 1.024 258 G CA 1.067 46.003 45.100 -0.274 0.000 0.784 258 G HN 2.578 nan 8.290 nan 0.000 0.507 259 G N -2.175 106.564 108.800 -0.101 0.000 2.141 259 G HA2 0.103 4.061 3.960 -0.003 0.000 0.242 259 G HA3 0.103 4.061 3.960 -0.003 0.000 0.242 259 G C 0.276 175.137 174.900 -0.065 0.000 0.982 259 G CA 1.171 46.334 45.100 0.106 0.000 0.662 259 G HN 2.126 nan 8.290 nan 0.000 0.527 260 S N -0.074 115.326 115.700 -0.501 0.000 2.707 260 S HA 0.790 5.258 4.470 -0.003 0.000 0.312 260 S C -0.742 173.489 174.600 -0.616 0.000 1.116 260 S CA -0.632 57.351 58.200 -0.361 0.000 1.078 260 S CB 0.585 63.674 63.200 -0.186 0.000 0.997 260 S HN 0.433 nan 8.310 nan 0.000 0.477 261 Y N 1.830 122.140 120.300 0.017 0.000 2.545 261 Y HA 0.658 5.207 4.550 -0.002 0.000 0.348 261 Y C -0.258 175.643 175.900 0.003 0.000 1.002 261 Y CA -1.092 57.015 58.100 0.012 0.000 1.039 261 Y CB 1.689 40.171 38.460 0.037 0.000 1.271 261 Y HN 0.523 nan 8.280 nan 0.000 0.467 262 D N 1.703 122.189 120.400 0.143 0.000 2.736 262 D HA 0.294 4.932 4.640 -0.003 0.000 0.243 262 D C -0.654 175.683 176.300 0.060 0.000 1.304 262 D CA -0.320 53.724 54.000 0.073 0.000 0.934 262 D CB 1.380 42.195 40.800 0.026 0.000 1.382 262 D HN 0.624 nan 8.370 nan 0.000 0.571 263 L N 2.478 123.726 121.223 0.042 0.000 2.629 263 L HA 0.216 4.554 4.340 -0.003 0.000 0.230 263 L C 0.790 177.653 176.870 -0.012 0.000 1.151 263 L CA 0.195 55.046 54.840 0.018 0.000 0.924 263 L CB -0.167 41.890 42.059 -0.004 0.000 1.137 263 L HN 0.042 nan 8.230 nan 0.000 0.457 264 K N 1.218 121.609 120.400 -0.016 0.000 2.143 264 K HA 0.228 4.546 4.320 -0.003 0.000 0.272 264 K C -1.457 175.117 176.600 -0.045 0.000 1.001 264 K CA -1.725 54.542 56.287 -0.034 0.000 0.915 264 K CB 1.176 33.655 32.500 -0.035 0.000 1.047 264 K HN -0.251 nan 8.250 nan 0.000 0.458 265 P HA -0.128 nan 4.420 nan 0.000 0.230 265 P C 0.509 177.713 177.300 -0.160 0.000 1.158 265 P CA 0.994 64.031 63.100 -0.106 0.000 0.769 265 P CB 0.177 31.862 31.700 -0.024 0.000 0.807 266 S N -1.407 114.238 115.700 -0.091 0.000 2.593 266 S HA 0.327 4.795 4.470 -0.003 0.000 0.217 266 S C 1.141 175.704 174.600 -0.061 0.000 0.966 266 S CA -0.315 57.839 58.200 -0.077 0.000 0.914 266 S CB -0.716 62.457 63.200 -0.046 0.000 0.776 266 S HN 0.182 nan 8.310 nan 0.000 0.523 267 A N 2.628 125.414 122.820 -0.057 0.000 2.546 267 A HA 0.424 4.742 4.320 -0.003 0.000 0.243 267 A C 0.257 177.820 177.584 -0.034 0.000 1.063 267 A CA 0.002 52.018 52.037 -0.035 0.000 0.757 267 A CB -0.203 18.784 19.000 -0.022 0.000 0.991 267 A HN 0.453 nan 8.150 nan 0.000 0.503 268 I N 2.575 123.130 120.570 -0.025 0.000 2.377 268 I HA 0.192 4.360 4.170 -0.003 0.000 0.293 268 I C 0.570 176.677 176.117 -0.017 0.000 0.987 268 I CA -0.019 61.269 61.300 -0.020 0.000 1.185 268 I CB 1.186 39.176 38.000 -0.017 0.000 1.341 268 I HN 0.589 nan 8.210 nan 0.000 0.455 269 T N 5.928 120.473 114.554 -0.015 0.000 2.817 269 T HA 0.111 4.459 4.350 -0.003 0.000 0.295 269 T C 0.293 175.013 174.700 0.034 0.000 0.958 269 T CA -0.432 61.666 62.100 -0.004 0.000 1.157 269 T CB 0.162 69.029 68.868 -0.002 0.000 0.898 269 T HN 0.597 nan 8.240 nan 0.000 0.536 270 D N 1.892 122.329 120.400 0.062 0.000 2.414 270 D HA 0.138 4.777 4.640 -0.003 0.000 0.259 270 D C 0.238 176.608 176.300 0.116 0.000 1.269 270 D CA -0.677 53.373 54.000 0.085 0.000 1.028 270 D CB 0.531 41.383 40.800 0.086 0.000 1.093 270 D HN 0.231 nan 8.370 nan 0.000 0.545 271 D N -1.758 118.683 120.400 0.069 0.000 2.395 271 D HA 0.114 4.753 4.640 -0.003 0.000 0.213 271 D C 0.122 176.411 176.300 -0.018 0.000 1.110 271 D CA -0.250 53.764 54.000 0.023 0.000 0.835 271 D CB 0.209 41.013 40.800 0.006 0.000 0.965 271 D HN 0.229 nan 8.370 nan 0.000 0.505 272 R N 0.927 121.432 120.500 0.008 0.000 2.679 272 R HA 0.208 4.546 4.340 -0.003 0.000 0.269 272 R C 0.310 176.422 176.300 -0.314 0.000 1.076 272 R CA -0.414 55.651 56.100 -0.059 0.000 1.160 272 R CB 0.566 30.902 30.300 0.059 0.000 1.054 272 R HN -0.103 nan 8.270 nan 0.000 0.507 273 N N 1.655 120.194 118.700 -0.268 0.000 2.520 273 N HA 0.011 4.749 4.740 -0.003 0.000 0.273 273 N C -0.394 174.825 175.510 -0.484 0.000 1.155 273 N CA -0.328 52.487 53.050 -0.392 0.000 0.967 273 N CB 0.527 38.822 38.487 -0.320 0.000 1.092 273 N HN 0.291 nan 8.380 nan 0.000 0.457 274 L N 3.463 124.378 121.223 -0.514 0.000 2.640 274 L HA -0.089 4.249 4.340 -0.003 0.000 0.280 274 L C -0.439 176.331 176.870 -0.167 0.000 1.229 274 L CA 0.776 55.512 54.840 -0.174 0.000 0.919 274 L CB -0.373 41.642 42.059 -0.073 0.000 1.168 274 L HN 0.493 nan 8.230 nan 0.000 0.496 275 H N 2.909 121.989 119.070 0.015 0.000 2.466 275 H HA 0.471 5.024 4.556 -0.005 0.000 0.338 275 H C 0.557 175.843 175.328 -0.070 0.000 1.091 275 H CA 0.015 56.048 56.048 -0.026 0.000 1.207 275 H CB 1.646 31.424 29.762 0.026 0.000 1.466 275 H HN 0.746 nan 8.280 nan 0.000 0.493 276 G N 2.394 111.141 108.800 -0.088 0.000 3.102 276 G HA2 0.078 4.036 3.960 -0.003 0.000 0.264 276 G HA3 0.078 4.036 3.960 -0.003 0.000 0.264 276 G C -0.322 174.552 174.900 -0.043 0.000 0.788 276 G CA -0.125 44.764 45.100 -0.351 0.000 2.029 276 G HN 0.757 nan 8.290 nan 0.000 0.608 277 D N -0.391 120.097 120.400 0.147 0.000 3.028 277 D HA 0.131 4.769 4.640 -0.003 0.000 0.205 277 D C 0.173 176.681 176.300 0.346 0.000 1.489 277 D CA -0.096 54.051 54.000 0.245 0.000 1.452 277 D CB 0.469 41.380 40.800 0.186 0.000 1.052 277 D HN 0.029 nan 8.370 nan 0.000 0.221 278 V N 1.444 121.557 119.914 0.332 0.000 2.357 278 V HA 0.563 4.681 4.120 -0.003 0.000 0.284 278 V C -0.627 175.754 176.094 0.479 0.000 1.018 278 V CA -0.812 61.693 62.300 0.342 0.000 0.841 278 V CB 1.705 33.651 31.823 0.205 0.000 0.991 278 V HN 0.247 nan 8.190 nan 0.000 0.437 279 V N 6.590 126.808 119.914 0.507 0.000 2.448 279 V HA 0.523 4.641 4.120 -0.003 0.000 0.295 279 V C -0.200 176.189 176.094 0.493 0.000 1.025 279 V CA -0.533 62.089 62.300 0.537 0.000 0.859 279 V CB 1.768 33.955 31.823 0.607 0.000 0.988 279 V HN 0.621 nan 8.190 nan 0.000 0.431 280 L N 4.042 125.504 121.223 0.399 0.000 2.325 280 L HA 0.697 5.035 4.340 -0.003 0.000 0.278 280 L C -0.525 176.447 176.870 0.170 0.000 1.023 280 L CA -0.323 54.679 54.840 0.269 0.000 0.811 280 L CB 1.858 44.063 42.059 0.243 0.000 1.249 280 L HN 0.722 nan 8.230 nan 0.000 0.431 281 C N 1.554 120.907 119.300 0.089 0.000 2.608 281 C HA 0.661 5.119 4.460 -0.003 0.000 0.325 281 C C -0.355 174.613 174.990 -0.037 0.000 1.147 281 C CA -0.259 58.684 59.018 -0.126 0.000 1.359 281 C CB 1.583 28.959 27.740 -0.607 0.000 1.912 281 C HN 0.840 nan 8.230 nan 0.000 0.466 282 S N 4.600 120.293 115.700 -0.011 0.000 2.552 282 S HA 0.832 5.300 4.470 -0.003 0.000 0.314 282 S C -0.919 173.753 174.600 0.119 0.000 1.099 282 S CA -0.528 57.748 58.200 0.127 0.000 1.070 282 S CB 1.286 64.611 63.200 0.208 0.000 0.998 282 S HN 0.899 nan 8.310 nan 0.000 0.474 283 L N 0.376 121.684 121.223 0.142 0.000 2.466 283 L HA 1.091 5.429 4.340 -0.003 0.000 0.258 283 L C -0.473 176.490 176.870 0.156 0.000 0.973 283 L CA -0.492 54.361 54.840 0.022 0.000 0.826 283 L CB 1.613 43.716 42.059 0.072 0.000 1.372 283 L HN 0.640 nan 8.230 nan 0.000 0.409 284 G N 1.203 109.994 108.800 -0.015 0.000 2.753 284 G HA2 0.672 4.630 3.960 -0.003 0.000 0.297 284 G HA3 0.672 4.630 3.960 -0.003 0.000 0.297 284 G C -1.773 173.116 174.900 -0.019 0.000 1.430 284 G CA -0.497 44.716 45.100 0.188 0.000 1.040 284 G HN 0.455 nan 8.290 nan 0.000 0.530 285 F N 0.257 120.271 119.950 0.106 0.000 2.440 285 F HA 0.702 5.228 4.527 -0.003 0.000 0.328 285 F C 0.819 176.692 175.800 0.121 0.000 1.070 285 F CA -0.795 57.203 58.000 -0.003 0.000 1.011 285 F CB 2.134 41.034 39.000 -0.167 0.000 1.226 285 F HN 0.260 nan 8.300 nan 0.000 0.491 286 R N 1.741 122.433 120.500 0.320 0.000 2.360 286 R HA 0.322 4.660 4.340 -0.003 0.000 0.318 286 R C -2.067 174.417 176.300 0.307 0.000 0.950 286 R CA -0.661 55.619 56.100 0.300 0.000 0.837 286 R CB 0.820 31.284 30.300 0.275 0.000 1.165 286 R HN 0.673 nan 8.270 nan 0.000 0.458 287 Y N 4.214 124.602 120.300 0.147 0.000 2.328 287 Y HA 0.210 4.758 4.550 -0.003 0.000 0.336 287 Y C -0.288 175.694 175.900 0.137 0.000 0.960 287 Y CA -1.177 56.974 58.100 0.084 0.000 1.134 287 Y CB 1.039 39.513 38.460 0.023 0.000 1.166 287 Y HN 0.746 nan 8.280 nan 0.000 0.464 288 K N 3.963 124.223 120.400 -0.234 0.000 3.016 288 K HA -0.293 4.025 4.320 -0.003 0.000 0.262 288 K C 0.513 177.166 176.600 0.087 0.000 1.043 288 K CA 1.106 57.276 56.287 -0.194 0.000 0.761 288 K CB -1.533 30.721 32.500 -0.409 0.000 1.230 288 K HN 0.807 nan 8.250 nan 0.000 0.485 289 S N -3.069 112.696 115.700 0.110 0.000 2.541 289 S HA -0.184 4.284 4.470 -0.003 0.000 0.262 289 S C -0.452 174.101 174.600 -0.077 0.000 1.321 289 S CA 1.071 59.301 58.200 0.051 0.000 1.243 289 S CB -0.753 62.436 63.200 -0.019 0.000 1.531 289 S HN 0.424 nan 8.310 nan 0.000 0.656 290 Y N 1.102 121.456 120.300 0.090 0.000 2.328 290 Y HA 0.482 5.030 4.550 -0.003 0.000 0.337 290 Y C 0.975 176.972 175.900 0.162 0.000 1.008 290 Y CA -0.947 57.220 58.100 0.111 0.000 1.129 290 Y CB 0.651 39.155 38.460 0.073 0.000 1.185 290 Y HN 0.244 nan 8.280 nan 0.000 0.476 291 C N 2.784 122.229 119.300 0.242 0.000 2.604 291 C HA 0.685 5.143 4.460 -0.003 0.000 0.396 291 C C 0.470 175.616 174.990 0.261 0.000 1.282 291 C CA -0.476 58.704 59.018 0.271 0.000 2.292 291 C CB -0.113 27.771 27.740 0.240 0.000 2.633 291 C HN 0.958 nan 8.230 nan 0.000 0.620 292 S N 1.694 117.582 115.700 0.313 0.000 2.685 292 S HA 0.644 5.112 4.470 -0.003 0.000 0.282 292 S C -1.339 173.488 174.600 0.378 0.000 1.159 292 S CA -0.749 57.622 58.200 0.285 0.000 0.833 292 S CB 1.512 64.868 63.200 0.260 0.000 1.151 292 S HN 0.897 nan 8.310 nan 0.000 0.485 293 N N -0.725 118.163 118.700 0.314 0.000 2.431 293 N HA 0.565 5.303 4.740 -0.003 0.000 0.275 293 N C -2.333 173.342 175.510 0.274 0.000 1.091 293 N CA -0.459 52.808 53.050 0.363 0.000 0.922 293 N CB 2.282 40.977 38.487 0.346 0.000 1.666 293 N HN 0.573 nan 8.380 nan 0.000 0.484 294 V N 1.272 121.355 119.914 0.281 0.000 3.049 294 V HA 0.958 5.076 4.120 -0.003 0.000 0.309 294 V C -0.815 175.404 176.094 0.209 0.000 1.148 294 V CA -0.112 62.326 62.300 0.229 0.000 0.990 294 V CB 1.890 33.851 31.823 0.230 0.000 1.039 294 V HN 0.798 nan 8.190 nan 0.000 0.430 295 G N 4.760 113.662 108.800 0.170 0.000 2.759 295 G HA2 0.773 4.731 3.960 -0.003 0.000 0.297 295 G HA3 0.773 4.731 3.960 -0.003 0.000 0.297 295 G C -1.872 173.093 174.900 0.109 0.000 1.434 295 G CA -0.710 44.471 45.100 0.134 0.000 0.980 295 G HN 0.607 nan 8.290 nan 0.000 0.531 296 R N 0.088 120.634 120.500 0.077 0.000 2.774 296 R HA 0.721 5.059 4.340 -0.003 0.000 0.272 296 R C -0.983 175.220 176.300 -0.162 0.000 1.000 296 R CA -0.676 55.399 56.100 -0.042 0.000 0.906 296 R CB 1.891 32.147 30.300 -0.074 0.000 1.227 296 R HN 0.567 nan 8.270 nan 0.000 0.468 297 T N 1.881 116.245 114.554 -0.316 0.000 2.823 297 T HA 0.635 4.983 4.350 -0.003 0.000 0.279 297 T C -0.928 173.330 174.700 -0.737 0.000 0.998 297 T CA -0.382 61.543 62.100 -0.291 0.000 0.994 297 T CB 0.702 69.521 68.868 -0.083 0.000 0.960 297 T HN 0.260 nan 8.240 nan 0.000 0.448 298 Y N 1.453 121.805 120.300 0.086 0.000 2.409 298 Y HA 0.616 5.164 4.550 -0.003 0.000 0.343 298 Y C -0.255 175.623 175.900 -0.037 0.000 0.973 298 Y CA -1.257 56.855 58.100 0.020 0.000 1.064 298 Y CB 1.314 39.898 38.460 0.208 0.000 1.207 298 Y HN 0.358 nan 8.280 nan 0.000 0.452 299 L N 3.995 125.123 121.223 -0.158 0.000 2.341 299 L HA 0.544 4.882 4.340 -0.003 0.000 0.278 299 L C -1.363 175.251 176.870 -0.427 0.000 1.005 299 L CA -0.612 54.111 54.840 -0.193 0.000 0.818 299 L CB 1.294 43.193 42.059 -0.268 0.000 1.259 299 L HN 0.510 nan 8.230 nan 0.000 0.418 300 F N 1.889 121.814 119.950 -0.042 0.000 2.427 300 F HA 0.288 4.814 4.527 -0.002 0.000 0.348 300 F C 0.372 176.092 175.800 -0.134 0.000 1.125 300 F CA -0.774 57.188 58.000 -0.063 0.000 0.989 300 F CB 1.102 40.120 39.000 0.030 0.000 1.165 300 F HN 0.524 nan 8.300 nan 0.000 0.442 301 D N 2.274 122.548 120.400 -0.210 0.000 2.686 301 D HA -0.149 4.490 4.640 -0.003 0.000 0.235 301 D C -2.319 173.952 176.300 -0.048 0.000 1.160 301 D CA 0.222 54.147 54.000 -0.125 0.000 0.645 301 D CB -0.921 39.960 40.800 0.135 0.000 1.039 301 D HN 0.206 nan 8.370 nan 0.000 0.423 302 P HA 0.038 nan 4.420 nan 0.000 0.269 302 P C 0.319 177.669 177.300 0.084 0.000 1.209 302 P CA 0.151 63.217 63.100 -0.056 0.000 0.776 302 P CB 0.727 32.366 31.700 -0.102 0.000 0.876 303 D N -0.194 120.230 120.400 0.040 0.000 2.440 303 D HA 0.069 4.707 4.640 -0.003 0.000 0.269 303 D C 1.304 177.644 176.300 0.067 0.000 1.249 303 D CA -0.422 53.620 54.000 0.070 0.000 1.055 303 D CB -0.200 40.631 40.800 0.052 0.000 1.104 303 D HN 0.157 nan 8.370 nan 0.000 0.561 304 S N -1.338 114.402 115.700 0.067 0.000 2.355 304 S HA -0.160 4.308 4.470 -0.003 0.000 0.222 304 S C 1.545 176.181 174.600 0.059 0.000 1.031 304 S CA 1.313 59.551 58.200 0.064 0.000 0.993 304 S CB -0.422 62.807 63.200 0.050 0.000 0.859 304 S HN 0.573 nan 8.310 nan 0.000 0.453 305 E N 1.035 121.269 120.200 0.057 0.000 2.208 305 E HA -0.027 4.321 4.350 -0.003 0.000 0.193 305 E C 2.110 178.762 176.600 0.087 0.000 0.988 305 E CA 1.051 57.489 56.400 0.064 0.000 0.828 305 E CB -0.145 29.599 29.700 0.074 0.000 0.763 305 E HN 0.535 nan 8.360 nan 0.000 0.478 306 Q N -0.321 119.503 119.800 0.040 0.000 2.079 306 Q HA -0.145 4.193 4.340 -0.003 0.000 0.200 306 Q C 2.222 178.274 176.000 0.086 0.000 0.974 306 Q CA 1.408 57.197 55.803 -0.024 0.000 0.840 306 Q CB -0.023 28.552 28.738 -0.273 0.000 0.898 306 Q HN 0.396 nan 8.270 nan 0.000 0.430 307 Q N 0.437 120.290 119.800 0.088 0.000 2.119 307 Q HA -0.163 4.175 4.340 -0.003 0.000 0.201 307 Q C 1.981 178.085 176.000 0.174 0.000 0.972 307 Q CA 1.083 56.974 55.803 0.148 0.000 0.847 307 Q CB -0.027 28.790 28.738 0.131 0.000 0.903 307 Q HN 0.167 nan 8.270 nan 0.000 0.433 308 K N 0.547 121.020 120.400 0.121 0.000 2.057 308 K HA -0.147 4.171 4.320 -0.003 0.000 0.206 308 K C 1.537 178.208 176.600 0.117 0.000 1.050 308 K CA 1.305 57.650 56.287 0.095 0.000 0.935 308 K CB 0.133 32.659 32.500 0.044 0.000 0.715 308 K HN 0.115 nan 8.250 nan 0.000 0.439 309 N N 0.059 118.834 118.700 0.126 0.000 2.188 309 N HA -0.174 4.564 4.740 -0.003 0.000 0.184 309 N C 1.573 177.221 175.510 0.231 0.000 1.018 309 N CA 1.028 54.153 53.050 0.125 0.000 0.858 309 N CB -0.454 38.105 38.487 0.119 0.000 0.989 309 N HN 0.293 nan 8.380 nan 0.000 0.426 310 Y N 1.537 121.933 120.300 0.161 0.000 2.200 310 Y HA -0.042 4.506 4.550 -0.003 0.000 0.290 310 Y C 2.310 178.285 175.900 0.124 0.000 1.137 310 Y CA 1.242 59.430 58.100 0.147 0.000 1.163 310 Y CB -0.332 38.181 38.460 0.089 0.000 0.988 310 Y HN -0.051 nan 8.280 nan 0.000 0.518 311 S N 0.109 115.821 115.700 0.021 0.000 2.382 311 S HA -0.178 4.291 4.470 -0.003 0.000 0.228 311 S C 1.738 176.307 174.600 -0.052 0.000 1.027 311 S CA 1.266 59.432 58.200 -0.057 0.000 0.991 311 S CB -0.764 62.479 63.200 0.072 0.000 0.823 311 S HN 0.584 nan 8.310 nan 0.000 0.469 312 F N 1.929 121.826 119.950 -0.088 0.000 2.234 312 F HA -0.008 4.517 4.527 -0.003 0.000 0.299 312 F C 1.753 177.528 175.800 -0.041 0.000 1.087 312 F CA 0.633 58.596 58.000 -0.062 0.000 1.340 312 F CB -0.255 38.713 39.000 -0.054 0.000 1.031 312 F HN 0.151 nan 8.300 nan 0.000 0.500 313 L N -0.508 120.702 121.223 -0.021 0.000 2.109 313 L HA -0.064 4.274 4.340 -0.003 0.000 0.207 313 L C 2.155 178.839 176.870 -0.309 0.000 1.086 313 L CA 1.425 56.225 54.840 -0.067 0.000 0.760 313 L CB -0.898 41.197 42.059 0.059 0.000 0.910 313 L HN -0.001 nan 8.230 nan 0.000 0.437 314 V N 0.185 119.853 119.914 -0.410 0.000 2.343 314 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 314 V C 2.792 178.693 176.094 -0.321 0.000 1.051 314 V CA 1.628 63.704 62.300 -0.374 0.000 1.036 314 V CB -1.228 30.374 31.823 -0.369 0.000 0.654 314 V HN 0.600 nan 8.190 nan 0.000 0.451 315 A N -0.730 121.896 122.820 -0.324 0.000 1.930 315 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 315 A C 2.231 179.565 177.584 -0.418 0.000 1.175 315 A CA 1.536 53.380 52.037 -0.321 0.000 0.627 315 A CB -0.427 18.399 19.000 -0.291 0.000 0.815 315 A HN 0.484 nan 8.150 nan 0.000 0.443 316 L N -1.021 119.885 121.223 -0.528 0.000 2.056 316 L HA -0.200 4.138 4.340 -0.003 0.000 0.207 316 L C 2.926 179.530 176.870 -0.442 0.000 1.078 316 L CA 1.692 56.222 54.840 -0.517 0.000 0.749 316 L CB -0.437 41.305 42.059 -0.529 0.000 0.901 316 L HN 0.586 nan 8.230 nan 0.000 0.433 317 Q N 0.355 119.882 119.800 -0.454 0.000 2.124 317 Q HA -0.282 4.056 4.340 -0.003 0.000 0.202 317 Q C 2.127 177.616 176.000 -0.852 0.000 0.977 317 Q CA 1.692 57.132 55.803 -0.606 0.000 0.850 317 Q CB 0.145 28.543 28.738 -0.567 0.000 0.901 317 Q HN 0.263 nan 8.270 nan 0.000 0.429 318 K N 0.422 120.467 120.400 -0.592 0.000 2.074 318 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 318 K C 2.015 178.398 176.600 -0.362 0.000 1.048 318 K CA 1.598 57.645 56.287 -0.400 0.000 0.926 318 K CB -0.003 32.356 32.500 -0.234 0.000 0.713 318 K HN -0.075 nan 8.250 nan 0.000 0.444 319 K N 0.273 120.408 120.400 -0.440 0.000 2.097 319 K HA -0.048 4.271 4.320 -0.003 0.000 0.205 319 K C 1.738 177.897 176.600 -0.735 0.000 1.050 319 K CA 0.699 56.620 56.287 -0.610 0.000 0.938 319 K CB -0.431 31.733 32.500 -0.560 0.000 0.718 319 K HN 0.029 nan 8.250 nan 0.000 0.442 320 L N 0.132 121.063 121.223 -0.486 0.000 1.989 320 L HA -0.146 4.192 4.340 -0.003 0.000 0.211 320 L C 1.760 178.573 176.870 -0.096 0.000 1.071 320 L CA 1.838 56.519 54.840 -0.265 0.000 0.749 320 L CB -0.874 41.015 42.059 -0.284 0.000 0.890 320 L HN 0.078 nan 8.230 nan 0.000 0.431 321 F N 0.605 120.467 119.950 -0.147 0.000 2.065 321 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 321 F C 2.739 178.476 175.800 -0.105 0.000 1.112 321 F CA 1.637 59.572 58.000 -0.109 0.000 1.212 321 F CB -1.351 37.583 39.000 -0.110 0.000 0.975 321 F HN 0.350 nan 8.300 nan 0.000 0.476 322 E N -0.698 119.517 120.200 0.025 0.000 2.130 322 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 322 E C 2.093 178.729 176.600 0.060 0.000 0.998 322 E CA 1.475 57.852 56.400 -0.040 0.000 0.806 322 E CB -0.418 29.176 29.700 -0.177 0.000 0.738 322 E HN 0.599 nan 8.360 nan 0.000 0.459 323 Y N -0.948 119.366 120.300 0.022 0.000 2.561 323 Y HA 0.007 4.555 4.550 -0.003 0.000 0.291 323 Y C 1.049 176.960 175.900 0.018 0.000 1.141 323 Y CA -0.671 57.434 58.100 0.009 0.000 1.303 323 Y CB 0.418 38.874 38.460 -0.008 0.000 1.015 323 Y HN 0.074 nan 8.280 nan 0.000 0.547 324 C N 3.521 122.930 119.300 0.181 0.000 2.298 324 C HA 0.243 4.701 4.460 -0.003 0.000 0.451 324 C C 0.582 175.612 174.990 0.067 0.000 1.028 324 C CA -0.598 58.488 59.018 0.114 0.000 1.324 324 C CB -2.366 25.439 27.740 0.109 0.000 1.534 324 C HN 0.331 nan 8.230 nan 0.000 0.528 325 R N -0.161 120.377 120.500 0.064 0.000 2.888 325 R HA 0.577 4.915 4.340 -0.003 0.000 0.266 325 R C -0.987 175.328 176.300 0.026 0.000 1.020 325 R CA -0.718 55.404 56.100 0.037 0.000 0.963 325 R CB 0.934 31.260 30.300 0.043 0.000 1.197 325 R HN 0.276 nan 8.270 nan 0.000 0.481 326 D N -0.199 120.210 120.400 0.015 0.000 2.533 326 D HA 0.177 4.815 4.640 -0.003 0.000 0.236 326 D C 1.109 177.417 176.300 0.014 0.000 1.137 326 D CA 2.509 56.516 54.000 0.012 0.000 0.867 326 D CB 0.349 41.155 40.800 0.010 0.000 1.170 326 D HN 0.776 nan 8.370 nan 0.000 0.474 327 G N 2.288 111.095 108.800 0.011 0.000 2.199 327 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.254 327 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.254 327 G C 0.414 175.318 174.900 0.006 0.000 0.982 327 G CA 0.166 45.272 45.100 0.009 0.000 0.632 327 G HN 0.947 nan 8.290 nan 0.000 0.529 328 A N 0.346 123.173 122.820 0.010 0.000 2.440 328 A HA 0.648 4.966 4.320 -0.003 0.000 0.251 328 A C 0.702 178.287 177.584 0.002 0.000 1.089 328 A CA 0.289 52.330 52.037 0.006 0.000 0.779 328 A CB 0.845 19.858 19.000 0.022 0.000 1.022 328 A HN 1.164 nan 8.150 nan 0.000 0.492 329 V N 5.137 125.047 119.914 -0.007 0.000 2.508 329 V HA -0.001 4.117 4.120 -0.003 0.000 0.281 329 V C 1.585 177.680 176.094 0.002 0.000 1.041 329 V CA 0.153 62.450 62.300 -0.005 0.000 1.016 329 V CB 0.566 32.383 31.823 -0.010 0.000 0.984 329 V HN 0.890 nan 8.190 nan 0.000 0.478 330 I N 3.635 124.209 120.570 0.007 0.000 2.208 330 I HA -0.172 3.996 4.170 -0.003 0.000 0.245 330 I C 2.393 178.535 176.117 0.042 0.000 1.097 330 I CA 2.009 63.322 61.300 0.021 0.000 1.363 330 I CB -0.373 37.630 38.000 0.006 0.000 1.051 330 I HN 0.855 nan 8.210 nan 0.000 0.413 331 G N 0.007 108.823 108.800 0.027 0.000 2.448 331 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.218 331 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.218 331 G C 1.177 176.117 174.900 0.067 0.000 1.135 331 G CA 0.591 45.720 45.100 0.048 0.000 0.784 331 G HN 0.281 nan 8.290 nan 0.000 0.543 332 D N 0.696 121.108 120.400 0.020 0.000 2.144 332 D HA -0.058 4.580 4.640 -0.003 0.000 0.200 332 D C 2.499 178.770 176.300 -0.048 0.000 0.978 332 D CA 0.365 54.352 54.000 -0.022 0.000 0.833 332 D CB -0.116 40.648 40.800 -0.061 0.000 0.961 332 D HN 0.369 nan 8.370 nan 0.000 0.470 333 I N -0.100 120.462 120.570 -0.013 0.000 2.179 333 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 333 I C 2.267 178.421 176.117 0.061 0.000 1.088 333 I CA 1.009 62.309 61.300 0.001 0.000 1.357 333 I CB -0.318 37.735 38.000 0.088 0.000 1.051 333 I HN 0.000 nan 8.210 nan 0.000 0.409 334 Y N 1.804 122.123 120.300 0.032 0.000 2.097 334 Y HA -0.339 4.209 4.550 -0.003 0.000 0.282 334 Y C 2.780 178.730 175.900 0.084 0.000 1.152 334 Y CA 2.463 60.607 58.100 0.074 0.000 1.136 334 Y CB -0.637 37.850 38.460 0.045 0.000 0.975 334 Y HN 0.073 nan 8.280 nan 0.000 0.498 335 T N 0.430 115.079 114.554 0.159 0.000 2.788 335 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 335 T C 1.752 176.424 174.700 -0.047 0.000 1.044 335 T CA 1.835 63.983 62.100 0.079 0.000 1.139 335 T CB -0.197 68.726 68.868 0.092 0.000 0.867 335 T HN 0.309 nan 8.240 nan 0.000 0.454 336 K N 0.354 120.696 120.400 -0.098 0.000 2.097 336 K HA 0.042 4.360 4.320 -0.003 0.000 0.205 336 K C 2.150 178.720 176.600 -0.049 0.000 1.050 336 K CA 0.791 56.987 56.287 -0.151 0.000 0.938 336 K CB -0.106 32.122 32.500 -0.454 0.000 0.718 336 K HN 0.222 nan 8.250 nan 0.000 0.442 337 I N 1.084 121.627 120.570 -0.046 0.000 2.202 337 I HA -0.224 3.944 4.170 -0.003 0.000 0.242 337 I C 2.312 178.262 176.117 -0.277 0.000 1.091 337 I CA 0.947 62.186 61.300 -0.101 0.000 1.368 337 I CB -0.831 37.102 38.000 -0.113 0.000 1.058 337 I HN 0.164 nan 8.210 nan 0.000 0.410 338 L N 1.613 122.637 121.223 -0.333 0.000 2.081 338 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 338 L C 2.333 179.112 176.870 -0.153 0.000 1.080 338 L CA 2.259 56.925 54.840 -0.291 0.000 0.754 338 L CB -1.241 40.754 42.059 -0.107 0.000 0.893 338 L HN 0.225 nan 8.230 nan 0.000 0.433 339 G N -0.995 107.749 108.800 -0.094 0.000 2.422 339 G HA2 -0.185 3.774 3.960 -0.003 0.000 0.218 339 G HA3 -0.185 3.774 3.960 -0.003 0.000 0.218 339 G C 1.609 176.492 174.900 -0.028 0.000 1.140 339 G CA 0.833 45.907 45.100 -0.044 0.000 0.775 339 G HN 0.440 nan 8.290 nan 0.000 0.545 340 L N -0.081 121.122 121.223 -0.033 0.000 2.109 340 L HA 0.067 4.406 4.340 -0.003 0.000 0.207 340 L C 2.771 179.680 176.870 0.065 0.000 1.086 340 L CA 0.482 55.328 54.840 0.009 0.000 0.760 340 L CB -0.238 41.808 42.059 -0.021 0.000 0.910 340 L HN 0.185 nan 8.230 nan 0.000 0.437 341 I N -0.524 120.050 120.570 0.007 0.000 2.179 341 I HA -0.289 3.879 4.170 -0.003 0.000 0.242 341 I C 2.601 178.721 176.117 0.004 0.000 1.088 341 I CA 1.303 62.638 61.300 0.059 0.000 1.357 341 I CB -0.289 37.645 38.000 -0.109 0.000 1.051 341 I HN 0.198 nan 8.210 nan 0.000 0.409 342 R N 0.583 121.071 120.500 -0.021 0.000 2.189 342 R HA -0.001 4.338 4.340 -0.003 0.000 0.218 342 R C 2.177 178.468 176.300 -0.015 0.000 1.074 342 R CA 1.186 57.274 56.100 -0.020 0.000 0.991 342 R CB -0.278 30.014 30.300 -0.013 0.000 0.883 342 R HN 0.366 nan 8.270 nan 0.000 0.457 343 A N 1.000 123.821 122.820 0.001 0.000 1.984 343 A HA -0.032 4.286 4.320 -0.003 0.000 0.214 343 A C 1.687 179.271 177.584 0.001 0.000 1.173 343 A CA 0.903 52.943 52.037 0.005 0.000 0.673 343 A CB 0.233 19.244 19.000 0.018 0.000 0.830 343 A HN 0.144 nan 8.150 nan 0.000 0.453 344 K N -2.161 118.246 120.400 0.011 0.000 2.462 344 K HA 0.235 4.553 4.320 -0.003 0.000 0.201 344 K C -0.027 176.468 176.600 -0.174 0.000 1.268 344 K CA 0.063 56.341 56.287 -0.016 0.000 0.933 344 K CB 0.802 33.383 32.500 0.135 0.000 1.162 344 K HN -0.018 nan 8.250 nan 0.000 0.527 345 R N 0.835 121.195 120.500 -0.234 0.000 2.638 345 R HA 0.184 4.522 4.340 -0.003 0.000 0.261 345 R C -2.601 173.562 176.300 -0.228 0.000 1.515 345 R CA -1.443 54.419 56.100 -0.396 0.000 1.623 345 R CB 0.755 30.493 30.300 -0.936 0.000 1.347 345 R HN -0.000 nan 8.270 nan 0.000 0.705 346 P HA -0.171 nan 4.420 nan 0.000 0.219 346 P C 0.881 178.132 177.300 -0.080 0.000 1.146 346 P CA 1.233 64.285 63.100 -0.080 0.000 0.808 346 P CB 0.217 31.882 31.700 -0.059 0.000 0.779 347 D N -0.352 119.977 120.400 -0.119 0.000 2.263 347 D HA -0.137 4.502 4.640 -0.003 0.000 0.208 347 D C 1.697 177.928 176.300 -0.114 0.000 0.971 347 D CA 0.848 54.783 54.000 -0.108 0.000 0.867 347 D CB -0.783 39.939 40.800 -0.130 0.000 0.929 347 D HN 0.257 nan 8.370 nan 0.000 0.492 348 L N 0.157 121.286 121.223 -0.155 0.000 2.567 348 L HA 0.073 4.411 4.340 -0.003 0.000 0.225 348 L C 2.514 179.418 176.870 0.058 0.000 1.119 348 L CA 0.093 54.827 54.840 -0.177 0.000 0.871 348 L CB -0.112 41.678 42.059 -0.447 0.000 1.036 348 L HN -0.004 nan 8.230 nan 0.000 0.459 349 E N 1.413 121.647 120.200 0.058 0.000 2.077 349 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 349 E C -0.719 176.001 176.600 0.201 0.000 0.989 349 E CA 1.158 57.644 56.400 0.145 0.000 0.800 349 E CB -0.393 29.355 29.700 0.081 0.000 0.746 349 E HN 0.286 nan 8.360 nan 0.000 0.452 350 P HA -0.058 nan 4.420 nan 0.000 0.225 350 P C -0.094 177.294 177.300 0.147 0.000 1.148 350 P CA 1.213 64.382 63.100 0.114 0.000 0.779 350 P CB -0.012 31.723 31.700 0.057 0.000 0.780 351 N N -2.169 116.655 118.700 0.207 0.000 2.299 351 N HA 0.052 4.790 4.740 -0.003 0.000 0.187 351 N C 0.010 175.771 175.510 0.418 0.000 1.099 351 N CA -0.190 53.013 53.050 0.255 0.000 0.867 351 N CB -0.200 38.411 38.487 0.207 0.000 0.974 351 N HN 0.051 nan 8.380 nan 0.000 0.477 352 F N 2.584 122.688 119.950 0.256 0.000 2.443 352 F HA 0.207 4.732 4.527 -0.003 0.000 0.353 352 F C 0.742 176.570 175.800 0.046 0.000 1.101 352 F CA -1.837 56.239 58.000 0.126 0.000 1.226 352 F CB 0.472 39.560 39.000 0.148 0.000 1.140 352 F HN -0.220 nan 8.300 nan 0.000 0.557 353 V N 5.305 124.827 119.914 -0.654 0.000 3.032 353 V HA 0.153 4.271 4.120 -0.003 0.000 0.307 353 V C 1.040 176.805 176.094 -0.548 0.000 1.097 353 V CA -0.256 61.710 62.300 -0.556 0.000 1.191 353 V CB 0.324 31.858 31.823 -0.482 0.000 0.964 353 V HN 0.908 nan 8.190 nan 0.000 0.494 354 R N 1.966 122.310 120.500 -0.260 0.000 2.300 354 R HA 0.208 4.546 4.340 -0.003 0.000 0.199 354 R C 0.056 176.170 176.300 -0.310 0.000 0.920 354 R CA 0.799 56.782 56.100 -0.196 0.000 1.046 354 R CB -0.069 30.141 30.300 -0.150 0.000 0.984 354 R HN 1.065 nan 8.270 nan 0.000 0.493 355 N N -1.888 116.687 118.700 -0.208 0.000 2.823 355 N HA 0.141 4.879 4.740 -0.003 0.000 0.251 355 N C -0.642 174.826 175.510 -0.070 0.000 1.392 355 N CA -0.762 52.195 53.050 -0.155 0.000 0.864 355 N CB 0.685 39.068 38.487 -0.174 0.000 1.481 355 N HN -0.181 nan 8.380 nan 0.000 0.508 356 L N 0.262 121.488 121.223 0.005 0.000 3.066 356 L HA 0.614 4.952 4.340 -0.003 0.000 0.265 356 L C 0.902 177.759 176.870 -0.022 0.000 1.232 356 L CA 0.122 54.963 54.840 0.002 0.000 1.031 356 L CB -0.450 41.660 42.059 0.085 0.000 1.379 356 L HN 1.070 nan 8.230 nan 0.000 0.563 357 G N 0.642 109.411 108.800 -0.052 0.000 2.451 357 G HA2 0.159 4.117 3.960 -0.003 0.000 0.208 357 G HA3 0.159 4.117 3.960 -0.003 0.000 0.208 357 G C -0.767 174.086 174.900 -0.079 0.000 1.248 357 G CA -0.162 44.896 45.100 -0.070 0.000 0.989 357 G HN 0.554 nan 8.290 nan 0.000 0.559 358 A N -2.068 120.690 122.820 -0.103 0.000 2.506 358 A HA 1.013 5.331 4.320 -0.003 0.000 0.305 358 A C 0.495 178.006 177.584 -0.122 0.000 1.166 358 A CA 0.595 52.567 52.037 -0.109 0.000 0.638 358 A CB 0.422 19.346 19.000 -0.126 0.000 1.336 358 A HN 2.542 nan 8.150 nan 0.000 0.493 359 G N -0.934 107.796 108.800 -0.117 0.000 2.569 359 G HA2 0.520 4.478 3.960 -0.003 0.000 0.249 359 G HA3 0.520 4.478 3.960 -0.003 0.000 0.249 359 G C -0.533 174.268 174.900 -0.165 0.000 1.216 359 G CA 0.149 45.182 45.100 -0.112 0.000 0.845 359 G HN 1.186 nan 8.290 nan 0.000 0.568 360 I N 0.149 120.642 120.570 -0.128 0.000 2.722 360 I HA 0.708 4.876 4.170 -0.003 0.000 0.295 360 I C 0.413 176.508 176.117 -0.037 0.000 1.161 360 I CA -0.040 61.170 61.300 -0.150 0.000 1.032 360 I CB 2.015 39.911 38.000 -0.173 0.000 1.244 360 I HN 0.850 nan 8.210 nan 0.000 0.421 361 G N 5.189 113.967 108.800 -0.037 0.000 3.074 361 G HA2 0.156 4.114 3.960 -0.003 0.000 0.127 361 G HA3 0.156 4.114 3.960 -0.003 0.000 0.127 361 G C 0.519 175.376 174.900 -0.072 0.000 1.216 361 G CA 0.006 45.147 45.100 0.067 0.000 1.390 361 G HN 0.491 nan 8.290 nan 0.000 0.676 362 I N 1.624 122.041 120.570 -0.256 0.000 2.179 362 I HA 0.006 4.174 4.170 -0.003 0.000 0.242 362 I C 0.991 177.056 176.117 -0.087 0.000 1.088 362 I CA 1.097 62.193 61.300 -0.340 0.000 1.357 362 I CB -0.257 37.557 38.000 -0.309 0.000 1.051 362 I HN 0.289 nan 8.210 nan 0.000 0.409 363 E N 0.817 120.955 120.200 -0.103 0.000 2.360 363 E HA -0.043 4.305 4.350 -0.003 0.000 0.269 363 E C 0.417 176.830 176.600 -0.311 0.000 1.022 363 E CA -0.223 56.086 56.400 -0.151 0.000 0.887 363 E CB 0.725 30.349 29.700 -0.127 0.000 0.990 363 E HN 0.128 nan 8.360 nan 0.000 0.426 364 F N 3.147 122.580 119.950 -0.862 0.000 2.216 364 F HA -0.072 4.453 4.527 -0.003 0.000 0.300 364 F C 0.922 176.536 175.800 -0.310 0.000 1.085 364 F CA 1.181 58.809 58.000 -0.620 0.000 1.326 364 F CB 0.345 38.848 39.000 -0.829 0.000 1.027 364 F HN 0.224 nan 8.300 nan 0.000 0.497 365 R N 1.065 121.394 120.500 -0.284 0.000 2.500 365 R HA 0.232 4.570 4.340 -0.003 0.000 0.299 365 R C -1.257 174.942 176.300 -0.169 0.000 1.038 365 R CA -0.422 55.539 56.100 -0.232 0.000 0.903 365 R CB 0.882 31.113 30.300 -0.115 0.000 1.177 365 R HN 0.128 nan 8.270 nan 0.000 0.455 366 E N 2.380 122.477 120.200 -0.172 0.000 2.014 366 E HA 0.056 4.405 4.350 -0.003 0.000 0.275 366 E C 0.617 177.140 176.600 -0.129 0.000 0.997 366 E CA -0.257 56.054 56.400 -0.148 0.000 0.804 366 E CB 1.413 31.027 29.700 -0.143 0.000 1.090 366 E HN 0.717 nan 8.360 nan 0.000 0.401 367 S N 1.245 116.874 115.700 -0.118 0.000 2.481 367 S HA -0.164 4.304 4.470 -0.003 0.000 0.231 367 S C 1.908 176.450 174.600 -0.097 0.000 0.996 367 S CA 0.790 58.930 58.200 -0.101 0.000 0.942 367 S CB -0.110 63.038 63.200 -0.086 0.000 0.768 367 S HN 0.430 nan 8.310 nan 0.000 0.520 368 S N 1.636 117.272 115.700 -0.106 0.000 2.469 368 S HA 0.124 4.592 4.470 -0.003 0.000 0.238 368 S C 1.245 175.795 174.600 -0.083 0.000 0.998 368 S CA 0.552 58.694 58.200 -0.098 0.000 0.957 368 S CB -0.653 62.479 63.200 -0.114 0.000 0.764 368 S HN 0.604 nan 8.310 nan 0.000 0.514 369 L N 1.003 122.175 121.223 -0.085 0.000 3.014 369 L HA 0.443 4.781 4.340 -0.003 0.000 0.263 369 L C -0.145 176.685 176.870 -0.068 0.000 1.207 369 L CA -0.618 54.180 54.840 -0.070 0.000 1.017 369 L CB 0.296 42.313 42.059 -0.069 0.000 1.360 369 L HN 0.205 nan 8.230 nan 0.000 0.560 370 L N 1.889 123.065 121.223 -0.077 0.000 2.700 370 L HA -0.057 4.281 4.340 -0.003 0.000 0.276 370 L C 0.348 177.179 176.870 -0.067 0.000 1.200 370 L CA 0.790 55.582 54.840 -0.080 0.000 0.951 370 L CB 0.583 42.588 42.059 -0.090 0.000 1.226 370 L HN -0.094 nan 8.230 nan 0.000 0.489 371 V N 6.432 126.316 119.914 -0.049 0.000 2.223 371 V HA 0.264 4.383 4.120 -0.003 0.000 0.249 371 V C 0.183 176.258 176.094 -0.032 0.000 1.233 371 V CA -0.494 61.805 62.300 -0.002 0.000 1.131 371 V CB -0.808 31.043 31.823 0.047 0.000 1.298 371 V HN 0.962 nan 8.190 nan 0.000 0.498 372 N N 2.975 121.598 118.700 -0.127 0.000 2.761 372 N HA 0.606 5.344 4.740 -0.003 0.000 0.283 372 N C 0.861 176.211 175.510 -0.267 0.000 1.377 372 N CA -0.343 52.476 53.050 -0.385 0.000 0.791 372 N CB 1.494 39.747 38.487 -0.389 0.000 1.540 372 N HN 0.113 nan 8.380 nan 0.000 0.539 373 A N -0.118 122.452 122.820 -0.417 0.000 1.978 373 A HA -0.153 4.165 4.320 -0.003 0.000 0.220 373 A C 1.401 178.951 177.584 -0.057 0.000 1.170 373 A CA 1.353 53.328 52.037 -0.104 0.000 0.636 373 A CB -0.643 18.317 19.000 -0.068 0.000 0.810 373 A HN 0.720 nan 8.150 nan 0.000 0.448 374 K N -0.374 119.969 120.400 -0.095 0.000 2.400 374 K HA 0.040 4.358 4.320 -0.003 0.000 0.194 374 K C 0.237 176.808 176.600 -0.048 0.000 1.033 374 K CA -0.115 56.136 56.287 -0.061 0.000 1.021 374 K CB -0.080 32.380 32.500 -0.067 0.000 0.808 374 K HN 0.267 nan 8.250 nan 0.000 0.505 375 N N 3.100 121.768 118.700 -0.052 0.000 2.431 375 N HA 0.007 4.745 4.740 -0.003 0.000 0.265 375 N C -1.783 173.712 175.510 -0.024 0.000 1.184 375 N CA -1.552 51.473 53.050 -0.041 0.000 0.943 375 N CB 1.058 39.519 38.487 -0.043 0.000 1.080 375 N HN -0.001 nan 8.380 nan 0.000 0.477 376 P HA 0.081 nan 4.420 nan 0.000 0.261 376 P C -0.144 177.147 177.300 -0.014 0.000 1.268 376 P CA 0.211 63.301 63.100 -0.016 0.000 0.833 376 P CB 0.635 32.326 31.700 -0.015 0.000 1.231 377 R N -0.034 120.454 120.500 -0.019 0.000 2.738 377 R HA 0.385 4.723 4.340 -0.003 0.000 0.268 377 R C -0.126 176.167 176.300 -0.012 0.000 1.062 377 R CA -0.332 55.756 56.100 -0.018 0.000 1.158 377 R CB 0.576 30.859 30.300 -0.028 0.000 1.046 377 R HN -0.124 nan 8.270 nan 0.000 0.493 378 V N 4.008 123.917 119.914 -0.009 0.000 2.417 378 V HA 0.237 4.355 4.120 -0.003 0.000 0.291 378 V C 0.220 176.313 176.094 -0.002 0.000 1.024 378 V CA -0.715 61.583 62.300 -0.003 0.000 0.861 378 V CB 1.545 33.368 31.823 -0.000 0.000 0.985 378 V HN 0.526 nan 8.190 nan 0.000 0.436 379 L N 4.472 125.696 121.223 0.002 0.000 2.456 379 L HA 0.335 4.673 4.340 -0.003 0.000 0.272 379 L C -0.028 176.845 176.870 0.005 0.000 1.189 379 L CA 0.153 54.995 54.840 0.004 0.000 0.846 379 L CB 0.587 42.653 42.059 0.011 0.000 1.111 379 L HN 0.643 nan 8.230 nan 0.000 0.475 380 Q N 1.225 121.027 119.800 0.005 0.000 2.397 380 Q HA 0.562 4.900 4.340 -0.003 0.000 0.275 380 Q C -0.618 175.387 176.000 0.008 0.000 1.090 380 Q CA -0.592 55.216 55.803 0.009 0.000 0.809 380 Q CB 2.201 30.946 28.738 0.012 0.000 1.362 380 Q HN 0.695 nan 8.270 nan 0.000 0.431 381 A N 1.390 124.216 122.820 0.010 0.000 2.566 381 A HA 0.482 4.800 4.320 -0.003 0.000 0.245 381 A C 0.623 178.218 177.584 0.018 0.000 1.056 381 A CA 1.329 53.371 52.037 0.009 0.000 0.757 381 A CB -1.015 17.991 19.000 0.010 0.000 0.979 381 A HN 1.054 nan 8.150 nan 0.000 0.508 385 L N 2.681 123.895 121.223 -0.015 0.000 2.365 385 L HA 0.587 4.925 4.340 -0.003 0.000 0.273 385 L C 0.301 177.155 176.870 -0.027 0.000 1.000 385 L CA -0.978 53.845 54.840 -0.029 0.000 0.819 385 L CB 2.035 44.087 42.059 -0.012 0.000 1.284 385 L HN 0.869 nan 8.230 nan 0.000 0.418 386 N N 4.228 122.883 118.700 -0.075 0.000 2.645 386 N HA 0.315 5.053 4.740 -0.003 0.000 0.233 386 N C -1.192 174.288 175.510 -0.051 0.000 1.058 386 N CA -0.476 52.520 53.050 -0.091 0.000 0.942 386 N CB 0.604 38.930 38.487 -0.268 0.000 1.210 386 N HN 0.536 nan 8.380 nan 0.000 0.512 387 L N 2.213 123.447 121.223 0.018 0.000 2.265 387 L HA 0.256 4.595 4.340 -0.003 0.000 0.288 387 L C 0.159 177.048 176.870 0.033 0.000 1.058 387 L CA -0.386 54.478 54.840 0.041 0.000 0.809 387 L CB 1.476 43.607 42.059 0.120 0.000 1.179 387 L HN 0.425 nan 8.230 nan 0.000 0.429 388 S N 5.431 121.127 115.700 -0.006 0.000 2.502 388 S HA 0.713 5.181 4.470 -0.003 0.000 0.304 388 S C -0.933 173.628 174.600 -0.065 0.000 1.097 388 S CA -0.570 57.616 58.200 -0.024 0.000 1.045 388 S CB 1.404 64.584 63.200 -0.033 0.000 1.019 388 S HN 0.547 nan 8.310 nan 0.000 0.481 389 I N 3.663 124.183 120.570 -0.084 0.000 2.656 389 I HA 0.783 4.951 4.170 -0.003 0.000 0.292 389 I C -0.212 175.806 176.117 -0.165 0.000 1.144 389 I CA -0.067 61.150 61.300 -0.139 0.000 1.038 389 I CB 1.799 39.718 38.000 -0.135 0.000 1.244 389 I HN 0.899 nan 8.210 nan 0.000 0.420 390 G N 5.175 113.808 108.800 -0.279 0.000 2.430 390 G HA2 0.522 4.480 3.960 -0.003 0.000 0.300 390 G HA3 0.522 4.480 3.960 -0.003 0.000 0.300 390 G C -2.207 172.432 174.900 -0.436 0.000 1.330 390 G CA -0.554 44.392 45.100 -0.257 0.000 0.813 390 G HN 0.399 nan 8.290 nan 0.000 0.487 391 F N -0.228 119.761 119.950 0.066 0.000 2.561 391 F HA 0.666 5.191 4.527 -0.003 0.000 0.313 391 F C 0.657 176.431 175.800 -0.044 0.000 1.126 391 F CA -0.409 57.623 58.000 0.052 0.000 0.918 391 F CB 2.883 41.917 39.000 0.057 0.000 1.199 391 F HN 0.762 nan 8.300 nan 0.000 0.444 392 G N 0.535 109.421 108.800 0.144 0.000 2.511 392 G HA2 0.434 4.392 3.960 -0.003 0.000 0.318 392 G HA3 0.434 4.392 3.960 -0.003 0.000 0.318 392 G C -0.631 174.260 174.900 -0.015 0.000 1.210 392 G CA -1.083 44.033 45.100 0.027 0.000 0.969 392 G HN 0.839 nan 8.290 nan 0.000 0.484 393 N N -1.643 117.027 118.700 -0.050 0.000 2.754 393 N HA -0.156 4.582 4.740 -0.003 0.000 0.248 393 N C -0.220 175.215 175.510 -0.125 0.000 1.093 393 N CA 0.121 53.144 53.050 -0.046 0.000 0.699 393 N CB -1.198 37.288 38.487 -0.001 0.000 1.016 393 N HN 0.415 nan 8.380 nan 0.000 0.552 394 L N 1.717 122.756 121.223 -0.306 0.000 2.369 394 L HA 0.266 4.605 4.340 -0.003 0.000 0.279 394 L C 1.087 177.776 176.870 -0.301 0.000 1.108 394 L CA -0.375 54.181 54.840 -0.474 0.000 0.852 394 L CB 0.138 41.545 42.059 -1.086 0.000 1.169 394 L HN 0.239 nan 8.230 nan 0.000 0.452 395 I N 0.498 121.004 120.570 -0.107 0.000 2.371 395 I HA 0.261 4.429 4.170 -0.003 0.000 0.290 395 I C -0.193 175.980 176.117 0.094 0.000 1.028 395 I CA -0.427 60.878 61.300 0.009 0.000 1.345 395 I CB 0.809 38.803 38.000 -0.009 0.000 1.407 395 I HN 0.497 nan 8.210 nan 0.000 0.501 396 N N 8.847 127.641 118.700 0.156 0.000 2.420 396 N HA 0.199 4.937 4.740 -0.003 0.000 0.262 396 N C -1.567 173.970 175.510 0.045 0.000 1.144 396 N CA -1.123 52.020 53.050 0.155 0.000 0.952 396 N CB 1.284 39.865 38.487 0.157 0.000 1.081 396 N HN 0.555 nan 8.380 nan 0.000 0.480 397 P HA -0.052 nan 4.420 nan 0.000 0.213 397 P C -0.498 176.582 177.300 -0.367 0.000 1.170 397 P CA 1.494 64.478 63.100 -0.194 0.000 0.889 397 P CB 0.159 31.767 31.700 -0.152 0.000 0.782 398 H N 0.055 119.149 119.070 0.041 0.000 2.725 398 H HA 0.448 5.002 4.556 -0.004 0.000 0.283 398 H C -2.185 173.165 175.328 0.037 0.000 1.110 398 H CA -1.647 54.422 56.048 0.034 0.000 1.289 398 H CB 0.125 29.904 29.762 0.028 0.000 1.400 398 H HN 0.189 nan 8.280 nan 0.000 0.493 399 P HA 0.343 nan 4.420 nan 0.000 0.306 399 P C -0.243 177.100 177.300 0.072 0.000 1.415 399 P CA -0.861 62.291 63.100 0.087 0.000 0.959 399 P CB 1.334 33.075 31.700 0.069 0.000 1.003 400 K N 1.907 122.345 120.400 0.064 0.000 2.440 400 K HA 0.033 4.351 4.320 -0.003 0.000 0.270 400 K C 0.599 177.223 176.600 0.039 0.000 0.980 400 K CA 0.187 56.502 56.287 0.046 0.000 0.953 400 K CB -0.644 31.877 32.500 0.035 0.000 0.925 400 K HN 0.641 nan 8.250 nan 0.000 0.497 401 N N 0.461 119.179 118.700 0.031 0.000 2.362 401 N HA 0.042 4.781 4.740 -0.003 0.000 0.211 401 N C 0.998 176.524 175.510 0.027 0.000 1.170 401 N CA 0.430 53.497 53.050 0.028 0.000 0.828 401 N CB 0.059 38.560 38.487 0.023 0.000 1.034 401 N HN 0.812 nan 8.380 nan 0.000 0.475 402 S N -0.058 115.659 115.700 0.028 0.000 2.597 402 S HA 0.206 4.674 4.470 -0.003 0.000 0.224 402 S C 0.657 175.284 174.600 0.044 0.000 0.955 402 S CA 0.019 58.237 58.200 0.031 0.000 0.933 402 S CB 0.095 63.306 63.200 0.017 0.000 0.788 402 S HN 0.368 nan 8.310 nan 0.000 0.488 403 Q N -0.012 119.813 119.800 0.041 0.000 2.413 403 Q HA 0.762 5.100 4.340 -0.003 0.000 0.276 403 Q C -0.245 175.778 176.000 0.038 0.000 1.099 403 Q CA -0.770 55.061 55.803 0.047 0.000 0.814 403 Q CB 0.631 29.401 28.738 0.054 0.000 1.379 403 Q HN 0.299 nan 8.270 nan 0.000 0.436 404 S N 0.861 116.585 115.700 0.041 0.000 2.549 404 S HA 0.122 4.590 4.470 -0.003 0.000 0.283 404 S C 0.989 175.643 174.600 0.090 0.000 1.320 404 S CA -0.024 58.205 58.200 0.048 0.000 1.058 404 S CB 0.970 64.217 63.200 0.078 0.000 0.882 404 S HN 0.744 nan 8.310 nan 0.000 0.498 405 K N 1.588 122.036 120.400 0.080 0.000 2.167 405 K HA 0.036 4.354 4.320 -0.003 0.000 0.203 405 K C 0.149 176.824 176.600 0.124 0.000 1.052 405 K CA 1.038 57.373 56.287 0.081 0.000 0.956 405 K CB 0.224 32.755 32.500 0.052 0.000 0.735 405 K HN 0.649 nan 8.250 nan 0.000 0.451 406 E N -1.019 119.281 120.200 0.168 0.000 2.393 406 E HA 0.226 4.574 4.350 -0.003 0.000 0.273 406 E C -1.545 175.262 176.600 0.344 0.000 0.918 406 E CA -1.013 55.504 56.400 0.196 0.000 0.773 406 E CB 1.740 31.513 29.700 0.122 0.000 1.275 406 E HN 0.072 nan 8.360 nan 0.000 0.451 407 Y N -1.097 119.245 120.300 0.069 0.000 2.677 407 Y HA 0.874 5.422 4.550 -0.004 0.000 0.334 407 Y C -1.380 174.353 175.900 -0.278 0.000 1.154 407 Y CA -1.169 56.867 58.100 -0.108 0.000 1.070 407 Y CB 1.022 39.440 38.460 -0.070 0.000 1.294 407 Y HN 0.564 nan 8.280 nan 0.000 0.475 408 A N 1.354 123.809 122.820 -0.609 0.000 2.527 408 A HA 0.892 5.210 4.320 -0.003 0.000 0.293 408 A C -2.003 175.507 177.584 -0.123 0.000 1.117 408 A CA -1.049 50.753 52.037 -0.392 0.000 0.723 408 A CB 1.603 20.375 19.000 -0.379 0.000 1.313 408 A HN 0.799 nan 8.150 nan 0.000 0.411 409 L N 0.504 121.757 121.223 0.050 0.000 2.408 409 L HA 0.755 5.093 4.340 -0.003 0.000 0.268 409 L C -1.370 175.582 176.870 0.136 0.000 0.986 409 L CA -0.672 54.282 54.840 0.190 0.000 0.820 409 L CB 2.029 44.312 42.059 0.373 0.000 1.303 409 L HN 0.653 nan 8.230 nan 0.000 0.411 410 L N 3.698 125.001 121.223 0.133 0.000 2.482 410 L HA 0.684 5.022 4.340 -0.003 0.000 0.263 410 L C -1.769 175.155 176.870 0.089 0.000 0.957 410 L CA -0.050 54.836 54.840 0.076 0.000 0.836 410 L CB 2.244 44.341 42.059 0.063 0.000 1.324 410 L HN 0.453 nan 8.230 nan 0.000 0.406 411 L N 5.902 127.151 121.223 0.044 0.000 2.438 411 L HA 0.618 4.956 4.340 -0.003 0.000 0.270 411 L C -1.118 175.778 176.870 0.043 0.000 0.972 411 L CA -0.395 54.475 54.840 0.049 0.000 0.831 411 L CB 2.073 44.138 42.059 0.009 0.000 1.273 411 L HN 0.505 nan 8.230 nan 0.000 0.405 412 I N 2.489 123.111 120.570 0.086 0.000 2.465 412 I HA 0.506 4.675 4.170 -0.003 0.000 0.291 412 I C -1.022 175.186 176.117 0.151 0.000 1.014 412 I CA -0.488 60.875 61.300 0.106 0.000 1.093 412 I CB 2.227 40.296 38.000 0.115 0.000 1.267 412 I HN 0.504 nan 8.210 nan 0.000 0.431 413 D N 3.083 123.584 120.400 0.169 0.000 2.596 413 D HA 0.359 4.997 4.640 -0.003 0.000 0.234 413 D C -1.065 175.316 176.300 0.135 0.000 1.181 413 D CA -0.369 53.739 54.000 0.180 0.000 0.856 413 D CB 2.859 43.800 40.800 0.235 0.000 1.498 413 D HN 0.316 nan 8.370 nan 0.000 0.446 414 T N 1.328 115.957 114.554 0.124 0.000 2.749 414 T HA 0.614 4.962 4.350 -0.003 0.000 0.287 414 T C 0.313 175.016 174.700 0.006 0.000 0.970 414 T CA -0.511 61.656 62.100 0.111 0.000 0.980 414 T CB 0.439 69.432 68.868 0.208 0.000 0.924 414 T HN 0.326 nan 8.240 nan 0.000 0.456 415 I N 0.585 121.095 120.570 -0.099 0.000 2.828 415 I HA 0.658 4.827 4.170 -0.003 0.000 0.302 415 I C -0.885 175.042 176.117 -0.316 0.000 1.101 415 I CA -1.158 59.944 61.300 -0.329 0.000 1.031 415 I CB 2.379 40.206 38.000 -0.289 0.000 1.231 415 I HN 0.441 nan 8.210 nan 0.000 0.427 416 Q N 4.734 124.227 119.800 -0.512 0.000 2.322 416 Q HA 0.449 4.787 4.340 -0.003 0.000 0.265 416 Q C -1.237 174.639 176.000 -0.207 0.000 0.985 416 Q CA -0.980 54.634 55.803 -0.316 0.000 0.849 416 Q CB 1.691 30.186 28.738 -0.405 0.000 1.274 416 Q HN 0.649 nan 8.270 nan 0.000 0.449 417 I N 4.147 124.655 120.570 -0.102 0.000 2.471 417 I HA 0.105 4.273 4.170 -0.003 0.000 0.286 417 I C 0.968 177.056 176.117 -0.048 0.000 1.079 417 I CA 0.436 61.699 61.300 -0.061 0.000 1.398 417 I CB 0.211 38.196 38.000 -0.025 0.000 1.403 417 I HN 0.771 nan 8.210 nan 0.000 0.530 418 T N 4.652 119.179 114.554 -0.046 0.000 2.718 418 T HA 0.476 4.824 4.350 -0.003 0.000 0.267 418 T C 0.896 175.588 174.700 -0.013 0.000 0.957 418 T CA -0.760 61.322 62.100 -0.030 0.000 1.025 418 T CB 1.690 70.533 68.868 -0.042 0.000 1.355 418 T HN 0.443 nan 8.240 nan 0.000 0.572 419 R N 0.056 120.551 120.500 -0.007 0.000 2.320 419 R HA 0.388 4.726 4.340 -0.003 0.000 0.211 419 R C 0.869 177.169 176.300 -0.001 0.000 0.931 419 R CA 0.055 56.154 56.100 -0.000 0.000 1.071 419 R CB -0.537 29.765 30.300 0.003 0.000 1.025 419 R HN 0.668 nan 8.270 nan 0.000 0.495 420 S N -0.792 114.903 115.700 -0.008 0.000 4.205 420 S HA 0.200 4.668 4.470 -0.003 0.000 0.268 420 S C -1.012 173.580 174.600 -0.014 0.000 1.082 420 S CA -0.649 57.547 58.200 -0.007 0.000 1.431 420 S CB 0.556 63.751 63.200 -0.010 0.000 1.370 420 S HN 0.000 nan 8.310 nan 0.000 0.740 421 D N 3.226 123.614 120.400 -0.021 0.000 2.443 421 D HA 0.293 4.931 4.640 -0.003 0.000 0.239 421 D C -2.202 174.054 176.300 -0.073 0.000 1.136 421 D CA -0.391 53.588 54.000 -0.034 0.000 0.879 421 D CB 0.704 41.480 40.800 -0.039 0.000 1.195 421 D HN 0.281 nan 8.370 nan 0.000 0.443 422 P HA 0.161 nan 4.420 nan 0.000 0.272 422 P C -0.105 177.036 177.300 -0.263 0.000 1.230 422 P CA -0.188 62.803 63.100 -0.181 0.000 0.788 422 P CB 0.689 32.270 31.700 -0.199 0.000 0.949 423 I N 0.828 121.193 120.570 -0.342 0.000 2.325 423 I HA 0.141 4.309 4.170 -0.003 0.000 0.291 423 I C 0.106 175.860 176.117 -0.606 0.000 1.019 423 I CA -0.833 60.211 61.300 -0.427 0.000 1.302 423 I CB 1.067 38.813 38.000 -0.424 0.000 1.401 423 I HN -0.043 nan 8.210 nan 0.000 0.485 424 V N 7.330 126.960 119.914 -0.473 0.000 2.284 424 V HA 0.138 4.256 4.120 -0.003 0.000 0.260 424 V C 0.831 176.828 176.094 -0.163 0.000 1.084 424 V CA -0.035 61.996 62.300 -0.448 0.000 0.894 424 V CB -0.185 31.298 31.823 -0.566 0.000 1.119 424 V HN 0.690 nan 8.190 nan 0.000 0.484 425 F N 1.973 121.874 119.950 -0.082 0.000 2.216 425 F HA -0.131 4.394 4.527 -0.003 0.000 0.300 425 F C 2.391 178.192 175.800 0.003 0.000 1.085 425 F CA 1.267 59.251 58.000 -0.028 0.000 1.326 425 F CB 0.070 39.069 39.000 -0.002 0.000 1.027 425 F HN 0.565 nan 8.300 nan 0.000 0.497 426 T N -3.299 111.375 114.554 0.201 0.000 3.244 426 T HA 0.076 4.424 4.350 -0.003 0.000 0.254 426 T C -0.117 174.665 174.700 0.136 0.000 1.024 426 T CA -0.444 61.758 62.100 0.171 0.000 0.920 426 T CB -0.561 68.418 68.868 0.185 0.000 1.042 426 T HN -0.088 nan 8.240 nan 0.000 0.572 427 D N 2.739 123.198 120.400 0.098 0.000 2.414 427 D HA 0.403 5.042 4.640 -0.003 0.000 0.242 427 D C -0.010 176.354 176.300 0.106 0.000 1.129 427 D CA 0.371 54.424 54.000 0.088 0.000 0.885 427 D CB 0.738 41.560 40.800 0.038 0.000 1.198 427 D HN 0.515 nan 8.370 nan 0.000 0.437 428 S N 1.681 117.453 115.700 0.121 0.000 2.565 428 S HA 0.582 5.050 4.470 -0.003 0.000 0.269 428 S C -2.950 171.724 174.600 0.124 0.000 1.153 428 S CA -1.441 56.834 58.200 0.124 0.000 0.835 428 S CB 1.272 64.564 63.200 0.153 0.000 1.122 428 S HN 0.196 nan 8.310 nan 0.000 0.462 429 P HA 0.234 nan 4.420 nan 0.000 0.262 429 P C -0.170 177.208 177.300 0.129 0.000 1.199 429 P CA -0.054 63.111 63.100 0.108 0.000 0.763 429 P CB 0.134 31.889 31.700 0.091 0.000 0.790 430 K N 1.511 121.991 120.400 0.133 0.000 2.536 430 K HA 0.502 4.821 4.320 -0.003 0.000 0.203 430 K C 0.298 177.039 176.600 0.235 0.000 1.063 430 K CA -0.552 55.843 56.287 0.179 0.000 1.063 430 K CB 0.613 33.218 32.500 0.176 0.000 0.843 430 K HN 0.267 nan 8.250 nan 0.000 0.521 431 A N 2.205 125.123 122.820 0.164 0.000 2.425 431 A HA -0.000 4.318 4.320 -0.003 0.000 0.242 431 A C 1.438 179.157 177.584 0.224 0.000 1.077 431 A CA -0.120 52.017 52.037 0.166 0.000 0.781 431 A CB 0.419 19.476 19.000 0.094 0.000 1.020 431 A HN 0.554 nan 8.150 nan 0.000 0.494 432 Q N 1.852 121.813 119.800 0.269 0.000 2.152 432 Q HA -0.154 4.184 4.340 -0.003 0.000 0.206 432 Q C 1.461 177.500 176.000 0.066 0.000 0.985 432 Q CA 1.982 57.921 55.803 0.228 0.000 0.863 432 Q CB -0.574 28.314 28.738 0.249 0.000 0.904 432 Q HN 0.800 nan 8.270 nan 0.000 0.422 433 G N 0.692 109.537 108.800 0.074 0.000 2.534 433 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.217 433 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.217 433 G C 0.902 175.788 174.900 -0.025 0.000 1.128 433 G CA 0.760 45.882 45.100 0.036 0.000 0.784 433 G HN 0.358 nan 8.290 nan 0.000 0.542 434 D N 0.488 120.885 120.400 -0.005 0.000 2.249 434 D HA -0.018 4.620 4.640 -0.003 0.000 0.205 434 D C 1.957 178.217 176.300 -0.067 0.000 0.962 434 D CA 0.656 54.648 54.000 -0.013 0.000 0.860 434 D CB 0.276 41.112 40.800 0.059 0.000 0.955 434 D HN 0.591 nan 8.370 nan 0.000 0.505 435 I N -2.714 117.796 120.570 -0.101 0.000 4.050 435 I HA 0.267 4.435 4.170 -0.003 0.000 0.327 435 I C -0.165 175.826 176.117 -0.210 0.000 1.473 435 I CA -0.514 60.747 61.300 -0.064 0.000 1.124 435 I CB 0.713 38.600 38.000 -0.188 0.000 1.129 435 I HN -0.374 nan 8.210 nan 0.000 0.428 436 S N 0.757 116.229 115.700 -0.380 0.000 2.454 436 S HA 0.683 5.151 4.470 -0.003 0.000 0.306 436 S C -1.204 172.981 174.600 -0.691 0.000 1.100 436 S CA -0.182 57.743 58.200 -0.459 0.000 1.087 436 S CB 0.761 63.816 63.200 -0.243 0.000 1.019 436 S HN 0.219 nan 8.310 nan 0.000 0.480 437 Y N 1.378 121.298 120.300 -0.634 0.000 2.409 437 Y HA 0.588 5.137 4.550 -0.003 0.000 0.343 437 Y C -0.713 174.922 175.900 -0.443 0.000 0.973 437 Y CA -1.021 56.847 58.100 -0.387 0.000 1.064 437 Y CB 1.086 39.358 38.460 -0.312 0.000 1.207 437 Y HN 0.540 nan 8.280 nan 0.000 0.452 438 F N 2.945 123.000 119.950 0.176 0.000 2.467 438 F HA 0.337 4.862 4.527 -0.003 0.000 0.336 438 F C -0.172 175.760 175.800 0.220 0.000 1.123 438 F CA -1.182 56.927 58.000 0.182 0.000 0.964 438 F CB 0.958 40.017 39.000 0.098 0.000 1.136 438 F HN 0.375 nan 8.300 nan 0.000 0.447 439 F N 2.853 122.963 119.950 0.267 0.000 2.623 439 F HA 0.323 4.849 4.527 -0.002 0.000 0.386 439 F C 1.148 177.045 175.800 0.162 0.000 1.068 439 F CA 1.472 59.584 58.000 0.186 0.000 1.265 439 F CB 0.275 39.362 39.000 0.145 0.000 1.026 439 F HN 0.767 nan 8.300 nan 0.000 0.568 440 G N 3.363 111.773 108.800 -0.651 0.000 2.176 440 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.232 440 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.232 440 G C 0.542 175.337 174.900 -0.176 0.000 0.986 440 G CA 0.459 45.259 45.100 -0.500 0.000 0.643 440 G HN 1.054 nan 8.290 nan 0.000 0.522 441 E N -1.204 118.962 120.200 -0.058 0.000 4.289 441 E HA -0.187 4.161 4.350 -0.003 0.000 0.375 441 E C 0.517 177.153 176.600 0.060 0.000 0.624 441 E CA 0.974 57.385 56.400 0.019 0.000 1.443 441 E CB -1.362 28.322 29.700 -0.027 0.000 1.807 441 E HN 0.622 nan 8.360 nan 0.000 0.378 442 D N 0.000 120.442 120.400 0.069 0.000 6.856 442 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 442 D CA 0.000 54.028 54.000 0.046 0.000 0.868 442 D CB 0.000 40.844 40.800 0.074 0.000 0.688 442 D HN 0.000 nan 8.370 nan 0.000 0.683