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 2uw0_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.634 174.600 0.057 0.000 1.055 14 S CA 0.000 58.219 58.200 0.032 0.000 1.107 14 S CB 0.000 63.214 63.200 0.024 0.000 0.593 15 V N 2.091 122.024 119.914 0.032 0.000 2.255 15 V HA -0.129 4.412 4.120 0.702 0.000 0.247 15 V C 2.793 178.959 176.094 0.120 0.000 1.051 15 V CA 2.521 64.859 62.300 0.062 0.000 1.018 15 V CB -1.009 30.816 31.823 0.003 0.000 0.641 15 V HN 0.973 nan 8.190 nan 0.000 0.445 16 K N -0.268 120.168 120.400 0.061 0.000 2.103 16 K HA -0.240 4.501 4.320 0.702 0.000 0.207 16 K C 2.092 178.724 176.600 0.053 0.000 1.048 16 K CA 1.929 58.243 56.287 0.045 0.000 0.930 16 K CB -0.102 32.409 32.500 0.018 0.000 0.716 16 K HN 0.607 nan 8.250 nan 0.000 0.444 17 E N -0.427 119.816 120.200 0.072 0.000 2.046 17 E HA -0.176 4.595 4.350 0.702 0.000 0.190 17 E C 1.845 178.504 176.600 0.099 0.000 0.982 17 E CA 1.068 57.511 56.400 0.070 0.000 0.800 17 E CB -0.222 29.520 29.700 0.069 0.000 0.756 17 E HN 0.309 nan 8.360 nan 0.000 0.449 18 F N 1.914 121.865 119.950 0.002 0.000 2.091 18 F HA -0.218 4.724 4.527 0.692 0.000 0.299 18 F C 1.929 177.756 175.800 0.046 0.000 1.103 18 F CA 1.428 59.436 58.000 0.014 0.000 1.228 18 F CB -0.193 38.788 39.000 -0.033 0.000 0.984 18 F HN -0.093 nan 8.300 nan 0.000 0.477 19 L N -0.199 121.000 121.223 -0.040 0.000 2.141 19 L HA -0.140 4.621 4.340 0.702 0.000 0.209 19 L C 2.785 179.563 176.870 -0.152 0.000 1.094 19 L CA 0.929 55.682 54.840 -0.146 0.000 0.763 19 L CB -1.167 40.895 42.059 0.006 0.000 0.908 19 L HN 0.300 nan 8.230 nan 0.000 0.437 20 A N 0.519 123.290 122.820 -0.081 0.000 1.873 20 A HA -0.206 4.535 4.320 0.702 0.000 0.215 20 A C 2.321 179.863 177.584 -0.069 0.000 1.186 20 A CA 1.604 53.605 52.037 -0.060 0.000 0.616 20 A CB -0.282 18.704 19.000 -0.023 0.000 0.823 20 A HN 0.300 nan 8.150 nan 0.000 0.442 21 K N -0.121 120.231 120.400 -0.081 0.000 2.057 21 K HA -0.020 4.722 4.320 0.702 0.000 0.207 21 K C 2.290 178.833 176.600 -0.095 0.000 1.049 21 K CA 1.102 57.349 56.287 -0.067 0.000 0.931 21 K CB -0.371 32.102 32.500 -0.045 0.000 0.714 21 K HN 0.419 nan 8.250 nan 0.000 0.440 22 A N 1.888 124.577 122.820 -0.218 0.000 1.917 22 A HA -0.264 4.478 4.320 0.702 0.000 0.219 22 A C 2.083 179.644 177.584 -0.038 0.000 1.182 22 A CA 1.919 53.863 52.037 -0.155 0.000 0.633 22 A CB -0.420 18.408 19.000 -0.287 0.000 0.819 22 A HN 0.242 nan 8.150 nan 0.000 0.448 23 K N -0.343 120.007 120.400 -0.083 0.000 2.097 23 K HA -0.144 4.598 4.320 0.702 0.000 0.205 23 K C 1.901 178.541 176.600 0.068 0.000 1.050 23 K CA 1.485 57.757 56.287 -0.026 0.000 0.938 23 K CB -0.142 32.312 32.500 -0.077 0.000 0.718 23 K HN 0.640 nan 8.250 nan 0.000 0.442 24 E N 0.453 120.671 120.200 0.030 0.000 2.077 24 E HA -0.191 4.580 4.350 0.702 0.000 0.193 24 E C 1.569 178.205 176.600 0.060 0.000 0.989 24 E CA 1.452 57.876 56.400 0.040 0.000 0.800 24 E CB -0.007 29.704 29.700 0.019 0.000 0.746 24 E HN 0.344 nan 8.360 nan 0.000 0.452 25 D N 0.209 120.652 120.400 0.071 0.000 2.117 25 D HA -0.154 4.907 4.640 0.702 0.000 0.197 25 D C 1.644 178.018 176.300 0.123 0.000 0.987 25 D CA 0.744 54.795 54.000 0.086 0.000 0.829 25 D CB -0.356 40.501 40.800 0.095 0.000 0.961 25 D HN 0.104 nan 8.370 nan 0.000 0.460 26 F N 1.124 121.090 119.950 0.027 0.000 2.102 26 F HA -0.162 4.785 4.527 0.701 0.000 0.298 26 F C 1.954 177.807 175.800 0.089 0.000 1.105 26 F CA 0.877 58.905 58.000 0.046 0.000 1.239 26 F CB -0.235 38.743 39.000 -0.036 0.000 0.991 26 F HN -0.154 nan 8.300 nan 0.000 0.474 27 L N 1.076 122.329 121.223 0.050 0.000 2.042 27 L HA -0.225 4.536 4.340 0.702 0.000 0.210 27 L C 2.479 179.341 176.870 -0.014 0.000 1.076 27 L CA 1.784 56.628 54.840 0.007 0.000 0.749 27 L CB -1.395 40.725 42.059 0.101 0.000 0.893 27 L HN 0.207 nan 8.230 nan 0.000 0.432 28 K N -0.496 119.897 120.400 -0.012 0.000 2.063 28 K HA -0.194 4.547 4.320 0.702 0.000 0.208 28 K C 2.057 178.624 176.600 -0.053 0.000 1.048 28 K CA 1.436 57.713 56.287 -0.016 0.000 0.928 28 K CB 0.073 32.572 32.500 -0.002 0.000 0.713 28 K HN 0.255 nan 8.250 nan 0.000 0.442 29 K N -0.363 119.983 120.400 -0.090 0.000 2.103 29 K HA -0.150 4.592 4.320 0.702 0.000 0.204 29 K C 1.946 178.450 176.600 -0.160 0.000 1.052 29 K CA 1.050 57.270 56.287 -0.111 0.000 0.945 29 K CB -0.260 32.187 32.500 -0.088 0.000 0.722 29 K HN 0.422 nan 8.250 nan 0.000 0.443 30 W N 2.781 123.784 121.300 -0.496 0.000 2.335 30 W HA -0.201 4.879 4.660 0.700 0.000 0.311 30 W C 1.145 177.521 176.519 -0.238 0.000 1.213 30 W CA 1.440 58.489 57.345 -0.494 0.000 1.274 30 W CB 0.154 29.135 29.460 -0.799 0.000 1.148 30 W HN 0.036 nan 8.180 nan 0.000 0.498 31 E N -0.288 119.837 120.200 -0.124 0.000 2.285 31 E HA -0.102 4.669 4.350 0.702 0.000 0.194 31 E C 0.432 176.932 176.600 -0.166 0.000 0.997 31 E CA 0.784 57.092 56.400 -0.154 0.000 0.845 31 E CB -0.462 29.234 29.700 -0.007 0.000 0.782 31 E HN 0.171 nan 8.360 nan 0.000 0.491 32 N N 0.915 119.529 118.700 -0.143 0.000 2.791 32 N HA 0.189 5.350 4.740 0.702 0.000 0.265 32 N C -2.833 172.604 175.510 -0.122 0.000 1.580 32 N CA -1.611 51.370 53.050 -0.116 0.000 0.809 32 N CB 1.162 39.607 38.487 -0.069 0.000 1.178 32 N HN -0.173 nan 8.380 nan 0.000 0.499 33 P HA 0.116 nan 4.420 nan 0.000 0.268 33 P C -0.554 176.682 177.300 -0.106 0.000 1.205 33 P CA -0.206 62.801 63.100 -0.155 0.000 0.771 33 P CB 0.668 32.242 31.700 -0.210 0.000 0.858 34 A N 2.894 125.660 122.820 -0.089 0.000 2.425 34 A HA 0.322 5.063 4.320 0.702 0.000 0.249 34 A C 0.018 177.568 177.584 -0.056 0.000 1.084 34 A CA 0.244 52.248 52.037 -0.055 0.000 0.781 34 A CB -0.207 18.767 19.000 -0.044 0.000 1.019 34 A HN 0.602 nan 8.150 nan 0.000 0.490 35 Q N 1.275 121.072 119.800 -0.006 0.000 2.309 35 Q HA 0.394 5.155 4.340 0.702 0.000 0.273 35 Q C -0.570 175.488 176.000 0.097 0.000 1.040 35 Q CA -0.608 55.209 55.803 0.023 0.000 0.834 35 Q CB 1.208 29.954 28.738 0.014 0.000 1.345 35 Q HN 0.913 nan 8.270 nan 0.000 0.414 36 N N 1.294 120.097 118.700 0.172 0.000 2.708 36 N HA -0.162 4.999 4.740 0.702 0.000 0.255 36 N C -0.308 175.319 175.510 0.196 0.000 1.046 36 N CA 1.406 54.589 53.050 0.221 0.000 0.715 36 N CB -0.888 37.698 38.487 0.165 0.000 0.895 36 N HN 0.739 nan 8.380 nan 0.000 0.545 37 T N -2.892 111.819 114.554 0.261 0.000 3.069 37 T HA 0.697 5.468 4.350 0.702 0.000 0.252 37 T C 0.613 175.491 174.700 0.296 0.000 1.053 37 T CA 0.453 62.716 62.100 0.271 0.000 0.964 37 T CB 0.487 69.531 68.868 0.294 0.000 1.005 37 T HN 0.667 nan 8.240 nan 0.000 0.532 38 A N 0.286 123.218 122.820 0.187 0.000 2.493 38 A HA 0.700 5.441 4.320 0.702 0.000 0.300 38 A C -1.714 175.495 177.584 -0.626 0.000 1.152 38 A CA -0.902 51.044 52.037 -0.153 0.000 0.643 38 A CB 1.000 19.903 19.000 -0.162 0.000 1.316 38 A HN 0.431 nan 8.150 nan 0.000 0.469 39 H N -0.476 118.036 119.070 -0.930 0.000 2.961 39 H HA 0.437 5.414 4.556 0.702 0.000 0.371 39 H C -0.015 174.813 175.328 -0.834 0.000 1.190 39 H CA -0.398 55.042 56.048 -1.013 0.000 1.138 39 H CB 1.954 31.456 29.762 -0.433 0.000 1.816 39 H HN 0.614 nan 8.280 nan 0.000 0.551 40 L N 2.661 123.348 121.223 -0.894 0.000 2.127 40 L HA -0.150 4.611 4.340 0.702 0.000 0.211 40 L C 1.721 178.658 176.870 0.111 0.000 1.089 40 L CA 2.507 57.201 54.840 -0.243 0.000 0.757 40 L CB -0.618 41.236 42.059 -0.341 0.000 0.899 40 L HN 0.751 nan 8.230 nan 0.000 0.434 41 D N -1.721 118.833 120.400 0.256 0.000 2.371 41 D HA -0.203 4.858 4.640 0.702 0.000 0.221 41 D C 1.624 177.910 176.300 -0.024 0.000 0.986 41 D CA 0.748 54.820 54.000 0.120 0.000 0.899 41 D CB -0.520 40.319 40.800 0.064 0.000 0.902 41 D HN 0.541 nan 8.370 nan 0.000 0.530 42 Q N -1.009 118.727 119.800 -0.106 0.000 2.444 42 Q HA 0.163 4.924 4.340 0.702 0.000 0.206 42 Q C -0.514 175.102 176.000 -0.639 0.000 0.948 42 Q CA 0.244 55.789 55.803 -0.430 0.000 0.946 42 Q CB 0.108 28.497 28.738 -0.583 0.000 1.027 42 Q HN 0.285 nan 8.270 nan 0.000 0.513 43 F N -0.079 119.860 119.950 -0.019 0.000 2.563 43 F HA 0.307 5.255 4.527 0.701 0.000 0.316 43 F C -0.086 175.728 175.800 0.023 0.000 1.076 43 F CA -1.240 56.787 58.000 0.046 0.000 0.921 43 F CB 1.673 40.733 39.000 0.099 0.000 1.209 43 F HN -0.207 nan 8.300 nan 0.000 0.462 44 E N 2.318 122.644 120.200 0.209 0.000 2.156 44 E HA 0.452 5.223 4.350 0.702 0.000 0.279 44 E C -0.867 175.824 176.600 0.152 0.000 0.965 44 E CA -0.926 55.553 56.400 0.133 0.000 0.789 44 E CB 0.849 30.594 29.700 0.074 0.000 1.098 44 E HN 0.495 nan 8.360 nan 0.000 0.397 45 R N 3.980 124.550 120.500 0.117 0.000 2.298 45 R HA 0.254 5.015 4.340 0.702 0.000 0.310 45 R C 0.509 176.848 176.300 0.065 0.000 1.068 45 R CA 0.304 56.457 56.100 0.088 0.000 0.957 45 R CB 0.588 30.931 30.300 0.072 0.000 1.003 45 R HN 0.655 nan 8.270 nan 0.000 0.454 46 I N 1.004 121.602 120.570 0.047 0.000 3.194 46 I HA 0.162 4.753 4.170 0.702 0.000 0.271 46 I C 0.338 176.461 176.117 0.009 0.000 1.150 46 I CA 0.211 61.529 61.300 0.030 0.000 1.440 46 I CB 0.341 38.356 38.000 0.025 0.000 1.276 46 I HN 0.393 nan 8.210 nan 0.000 0.457 47 K N 0.167 120.558 120.400 -0.016 0.000 2.598 47 K HA 0.254 4.995 4.320 0.702 0.000 0.271 47 K C -1.260 175.321 176.600 -0.032 0.000 0.947 47 K CA -0.496 55.787 56.287 -0.008 0.000 0.854 47 K CB 1.818 34.316 32.500 -0.003 0.000 1.401 47 K HN -0.206 nan 8.250 nan 0.000 0.415 48 T N 4.179 118.736 114.554 0.005 0.000 2.761 48 T HA 0.225 4.996 4.350 0.702 0.000 0.296 48 T C 1.137 175.813 174.700 -0.039 0.000 0.934 48 T CA -0.290 61.788 62.100 -0.038 0.000 1.091 48 T CB 0.419 69.278 68.868 -0.015 0.000 0.896 48 T HN 0.472 nan 8.240 nan 0.000 0.515 49 L N 2.267 123.384 121.223 -0.177 0.000 2.477 49 L HA 0.377 5.138 4.340 0.702 0.000 0.220 49 L C 1.355 178.088 176.870 -0.230 0.000 1.106 49 L CA -0.013 54.690 54.840 -0.228 0.000 0.851 49 L CB -0.066 41.711 42.059 -0.471 0.000 0.994 49 L HN 0.837 nan 8.230 nan 0.000 0.462 50 G N -0.630 107.819 108.800 -0.585 0.000 2.325 50 G HA2 0.364 4.745 3.960 0.702 0.000 0.297 50 G HA3 0.364 4.745 3.960 0.702 0.000 0.297 50 G C -1.178 173.356 174.900 -0.610 0.000 1.448 50 G CA -0.152 44.385 45.100 -0.938 0.000 0.838 50 G HN -0.104 nan 8.290 nan 0.000 0.579 51 T N -2.035 112.219 114.554 -0.500 0.000 2.906 51 T HA 0.918 5.689 4.350 0.702 0.000 0.295 51 T C 0.322 174.900 174.700 -0.204 0.000 1.075 51 T CA 0.069 62.000 62.100 -0.282 0.000 1.005 51 T CB 2.121 70.872 68.868 -0.196 0.000 1.136 51 T HN 1.938 nan 8.240 nan 0.000 0.498 52 G N -0.168 108.499 108.800 -0.221 0.000 3.015 52 G HA2 0.521 4.902 3.960 0.702 0.000 0.281 52 G HA3 0.521 4.902 3.960 0.702 0.000 0.281 52 G C 0.519 175.251 174.900 -0.279 0.000 1.386 52 G CA -0.565 44.369 45.100 -0.276 0.000 0.959 52 G HN 0.638 nan 8.290 nan 0.000 0.522 53 S N -0.855 114.638 115.700 -0.345 0.000 2.383 53 S HA -0.051 4.840 4.470 0.702 0.000 0.227 53 S C 1.362 175.904 174.600 -0.097 0.000 1.026 53 S CA 1.769 59.864 58.200 -0.176 0.000 0.981 53 S CB -0.345 62.816 63.200 -0.065 0.000 0.818 53 S HN 0.569 nan 8.310 nan 0.000 0.472 54 F N -0.510 119.419 119.950 -0.035 0.000 2.698 54 F HA 0.731 5.679 4.527 0.701 0.000 0.304 54 F C 0.598 176.340 175.800 -0.097 0.000 1.108 54 F CA -0.445 57.521 58.000 -0.057 0.000 1.263 54 F CB 0.116 39.088 39.000 -0.046 0.000 1.013 54 F HN 0.123 nan 8.300 nan 0.000 0.532 55 G N 1.007 109.718 108.800 -0.148 0.000 2.427 55 G HA2 0.552 4.933 3.960 0.702 0.000 0.306 55 G HA3 0.552 4.933 3.960 0.702 0.000 0.306 55 G C -1.944 172.855 174.900 -0.168 0.000 1.280 55 G CA -1.014 44.010 45.100 -0.126 0.000 0.837 55 G HN 0.442 nan 8.290 nan 0.000 0.482 56 R N -1.653 118.758 120.500 -0.147 0.000 2.764 56 R HA 0.767 5.528 4.340 0.702 0.000 0.270 56 R C -1.997 174.224 176.300 -0.131 0.000 1.014 56 R CA -0.781 55.225 56.100 -0.157 0.000 0.904 56 R CB 1.636 31.851 30.300 -0.141 0.000 1.236 56 R HN 0.581 nan 8.270 nan 0.000 0.466 57 V N 2.531 122.360 119.914 -0.141 0.000 2.448 57 V HA 0.482 5.023 4.120 0.702 0.000 0.295 57 V C -0.079 175.945 176.094 -0.116 0.000 1.025 57 V CA -0.649 61.591 62.300 -0.100 0.000 0.859 57 V CB 1.590 33.372 31.823 -0.068 0.000 0.988 57 V HN 0.661 nan 8.190 nan 0.000 0.431 58 M N 4.506 124.057 119.600 -0.082 0.000 2.528 58 M HA 0.523 5.424 4.480 0.702 0.000 0.321 58 M C -0.942 175.298 176.300 -0.100 0.000 1.153 58 M CA -0.978 54.270 55.300 -0.086 0.000 0.951 58 M CB 2.268 34.843 32.600 -0.040 0.000 1.705 58 M HN 0.466 nan 8.290 nan 0.000 0.451 59 L N 3.923 125.045 121.223 -0.169 0.000 2.360 59 L HA 0.502 5.263 4.340 0.702 0.000 0.276 59 L C -0.687 176.149 176.870 -0.057 0.000 1.121 59 L CA -0.050 54.645 54.840 -0.242 0.000 0.845 59 L CB 0.641 42.443 42.059 -0.427 0.000 1.143 59 L HN 0.533 nan 8.230 nan 0.000 0.452 60 V N 2.201 122.146 119.914 0.053 0.000 3.040 60 V HA 0.657 5.198 4.120 0.702 0.000 0.312 60 V C -0.785 175.486 176.094 0.296 0.000 1.115 60 V CA -1.106 61.305 62.300 0.185 0.000 0.998 60 V CB 1.782 33.724 31.823 0.198 0.000 1.042 60 V HN 0.824 nan 8.190 nan 0.000 0.433 61 K N 1.315 121.874 120.400 0.265 0.000 2.274 61 K HA 0.454 5.195 4.320 0.702 0.000 0.262 61 K C -1.029 175.714 176.600 0.238 0.000 0.961 61 K CA -0.709 55.643 56.287 0.109 0.000 0.833 61 K CB 0.947 33.395 32.500 -0.087 0.000 1.102 61 K HN 1.055 nan 8.250 nan 0.000 0.436 62 H N 4.911 124.075 119.070 0.156 0.000 2.878 62 H HA 0.081 5.060 4.556 0.704 0.000 0.290 62 H C 0.879 176.123 175.328 -0.140 0.000 1.065 62 H CA 0.442 56.466 56.048 -0.040 0.000 1.477 62 H CB 0.602 30.490 29.762 0.210 0.000 1.484 62 H HN 0.698 nan 8.280 nan 0.000 0.504 63 M N 2.619 121.926 119.600 -0.490 0.000 2.175 63 M HA -0.117 4.784 4.480 0.702 0.000 0.264 63 M C 2.259 178.339 176.300 -0.366 0.000 1.063 63 M CA 1.593 56.688 55.300 -0.342 0.000 1.119 63 M CB -0.076 32.353 32.600 -0.285 0.000 1.377 63 M HN 0.754 nan 8.290 nan 0.000 0.415 64 E N 0.595 120.438 120.200 -0.596 0.000 2.097 64 E HA -0.241 4.530 4.350 0.702 0.000 0.196 64 E C 1.634 178.130 176.600 -0.173 0.000 1.000 64 E CA 2.165 58.338 56.400 -0.378 0.000 0.804 64 E CB 0.082 29.529 29.700 -0.423 0.000 0.740 64 E HN 0.604 nan 8.360 nan 0.000 0.454 65 T N -4.683 109.806 114.554 -0.108 0.000 2.969 65 T HA 0.325 5.096 4.350 0.702 0.000 0.250 65 T C 1.478 176.173 174.700 -0.008 0.000 1.021 65 T CA 0.561 62.681 62.100 0.034 0.000 1.003 65 T CB 0.713 69.706 68.868 0.208 0.000 1.040 65 T HN 0.362 nan 8.240 nan 0.000 0.492 66 G N 2.076 110.838 108.800 -0.063 0.000 2.168 66 G HA2 -0.256 4.125 3.960 0.702 0.000 0.263 66 G HA3 -0.256 4.125 3.960 0.702 0.000 0.263 66 G C -0.104 174.695 174.900 -0.169 0.000 0.977 66 G CA -0.047 44.985 45.100 -0.113 0.000 0.659 66 G HN 0.610 nan 8.290 nan 0.000 0.533 67 N N 1.075 119.723 118.700 -0.086 0.000 2.513 67 N HA 0.278 5.440 4.740 0.702 0.000 0.268 67 N C 0.154 175.449 175.510 -0.359 0.000 1.180 67 N CA 0.130 53.057 53.050 -0.205 0.000 0.948 67 N CB 0.280 38.631 38.487 -0.227 0.000 1.083 67 N HN 0.334 nan 8.380 nan 0.000 0.455 68 H N 1.933 120.883 119.070 -0.201 0.000 2.502 68 H HA 0.279 5.255 4.556 0.700 0.000 0.327 68 H C -0.479 174.682 175.328 -0.278 0.000 1.099 68 H CA 0.301 56.272 56.048 -0.129 0.000 1.323 68 H CB 0.650 30.406 29.762 -0.009 0.000 1.450 68 H HN 0.454 nan 8.280 nan 0.000 0.502 69 Y N -0.609 119.871 120.300 0.301 0.000 2.581 69 Y HA 0.447 5.413 4.550 0.694 0.000 0.345 69 Y C -0.037 175.948 175.900 0.141 0.000 1.036 69 Y CA -1.111 57.148 58.100 0.263 0.000 1.042 69 Y CB 1.442 40.067 38.460 0.274 0.000 1.289 69 Y HN 0.671 nan 8.280 nan 0.000 0.471 70 A N 2.802 125.839 122.820 0.362 0.000 2.289 70 A HA 0.632 5.373 4.320 0.702 0.000 0.298 70 A C -0.631 177.027 177.584 0.123 0.000 1.208 70 A CA -0.513 51.642 52.037 0.198 0.000 0.845 70 A CB 0.141 19.291 19.000 0.251 0.000 1.125 70 A HN 0.785 nan 8.150 nan 0.000 0.517 71 M N 3.662 123.281 119.600 0.032 0.000 2.078 71 M HA 0.351 5.253 4.480 0.702 0.000 0.320 71 M C -0.452 175.829 176.300 -0.030 0.000 0.969 71 M CA -0.402 54.879 55.300 -0.032 0.000 0.929 71 M CB 0.815 33.355 32.600 -0.099 0.000 1.504 71 M HN 0.677 nan 8.290 nan 0.000 0.419 72 K N 6.011 126.392 120.400 -0.030 0.000 2.285 72 K HA 0.469 5.210 4.320 0.702 0.000 0.286 72 K C -1.520 175.015 176.600 -0.109 0.000 1.072 72 K CA -0.231 56.028 56.287 -0.047 0.000 0.913 72 K CB 0.541 33.037 32.500 -0.006 0.000 1.067 72 K HN 0.748 nan 8.250 nan 0.000 0.479 73 I N 5.775 126.257 120.570 -0.146 0.000 2.355 73 I HA 0.222 4.813 4.170 0.702 0.000 0.288 73 I C -1.085 174.874 176.117 -0.264 0.000 0.999 73 I CA -1.038 60.089 61.300 -0.288 0.000 1.163 73 I CB 1.274 39.153 38.000 -0.202 0.000 1.316 73 I HN 0.378 nan 8.210 nan 0.000 0.454 74 L N 5.823 126.831 121.223 -0.358 0.000 2.322 74 L HA 0.393 5.154 4.340 0.702 0.000 0.281 74 L C -0.074 176.605 176.870 -0.319 0.000 1.014 74 L CA -0.420 54.291 54.840 -0.215 0.000 0.815 74 L CB 1.424 43.379 42.059 -0.173 0.000 1.247 74 L HN 0.459 nan 8.230 nan 0.000 0.421 75 D N 3.075 123.373 120.400 -0.171 0.000 2.336 75 D HA 0.069 5.130 4.640 0.702 0.000 0.249 75 D C 0.947 177.116 176.300 -0.220 0.000 1.213 75 D CA 0.023 53.913 54.000 -0.182 0.000 0.870 75 D CB 1.024 41.779 40.800 -0.075 0.000 1.076 75 D HN 0.457 nan 8.370 nan 0.000 0.483 76 K N 2.448 122.643 120.400 -0.342 0.000 2.074 76 K HA -0.230 4.511 4.320 0.702 0.000 0.209 76 K C 1.862 178.420 176.600 -0.070 0.000 1.048 76 K CA 1.476 57.530 56.287 -0.388 0.000 0.926 76 K CB 0.159 32.414 32.500 -0.409 0.000 0.713 76 K HN 0.563 nan 8.250 nan 0.000 0.444 77 Q N 0.470 120.244 119.800 -0.043 0.000 2.119 77 Q HA -0.135 4.626 4.340 0.702 0.000 0.201 77 Q C 1.920 177.927 176.000 0.011 0.000 0.972 77 Q CA 1.286 57.093 55.803 0.008 0.000 0.847 77 Q CB 0.025 28.763 28.738 0.001 0.000 0.903 77 Q HN 0.267 nan 8.270 nan 0.000 0.433 78 K N 0.016 120.419 120.400 0.004 0.000 2.097 78 K HA -0.081 4.661 4.320 0.702 0.000 0.205 78 K C 2.104 178.707 176.600 0.005 0.000 1.050 78 K CA 1.072 57.388 56.287 0.047 0.000 0.938 78 K CB 0.001 32.565 32.500 0.106 0.000 0.718 78 K HN 0.015 nan 8.250 nan 0.000 0.442 79 V N 1.228 121.070 119.914 -0.119 0.000 2.295 79 V HA -0.238 4.303 4.120 0.702 0.000 0.246 79 V C 2.315 178.340 176.094 -0.114 0.000 1.049 79 V CA 1.545 63.643 62.300 -0.336 0.000 1.024 79 V CB -0.403 31.226 31.823 -0.323 0.000 0.648 79 V HN 0.069 nan 8.190 nan 0.000 0.447 80 V N -0.301 119.626 119.914 0.022 0.000 2.287 80 V HA -0.316 4.226 4.120 0.702 0.000 0.248 80 V C 2.442 178.529 176.094 -0.010 0.000 1.053 80 V CA 2.210 64.514 62.300 0.007 0.000 1.027 80 V CB -0.749 31.095 31.823 0.035 0.000 0.646 80 V HN 0.516 nan 8.190 nan 0.000 0.447 81 K N -0.410 119.995 120.400 0.007 0.000 2.103 81 K HA -0.087 4.654 4.320 0.702 0.000 0.207 81 K C 1.789 178.407 176.600 0.030 0.000 1.048 81 K CA 1.258 57.557 56.287 0.020 0.000 0.930 81 K CB -0.201 32.320 32.500 0.034 0.000 0.716 81 K HN 0.379 nan 8.250 nan 0.000 0.444 82 L N 0.582 121.826 121.223 0.035 0.000 2.611 82 L HA 0.062 4.823 4.340 0.702 0.000 0.229 82 L C -0.060 176.838 176.870 0.046 0.000 1.137 82 L CA 0.140 55.024 54.840 0.074 0.000 0.901 82 L CB -0.036 42.124 42.059 0.168 0.000 1.098 82 L HN 0.127 nan 8.230 nan 0.000 0.456 83 K N 0.101 120.497 120.400 -0.007 0.000 3.071 83 K HA -0.209 4.533 4.320 0.702 0.000 0.265 83 K C 0.185 176.754 176.600 -0.052 0.000 1.060 83 K CA 0.204 56.472 56.287 -0.031 0.000 0.767 83 K CB -0.988 31.507 32.500 -0.009 0.000 1.241 83 K HN 0.282 nan 8.250 nan 0.000 0.486 84 Q N -0.329 119.418 119.800 -0.088 0.000 2.186 84 Q HA 0.249 5.011 4.340 0.702 0.000 0.241 84 Q C 1.425 177.366 176.000 -0.097 0.000 0.849 84 Q CA 0.003 55.753 55.803 -0.089 0.000 1.053 84 Q CB 0.250 28.859 28.738 -0.215 0.000 1.146 84 Q HN 0.482 nan 8.270 nan 0.000 0.475 85 I N 0.104 120.610 120.570 -0.107 0.000 2.113 85 I HA -0.300 4.291 4.170 0.702 0.000 0.238 85 I C 2.261 178.349 176.117 -0.048 0.000 1.070 85 I CA 1.421 62.652 61.300 -0.115 0.000 1.332 85 I CB 0.030 37.843 38.000 -0.312 0.000 1.044 85 I HN 0.193 nan 8.210 nan 0.000 0.402 86 E N 0.568 120.714 120.200 -0.090 0.000 2.106 86 E HA -0.221 4.550 4.350 0.702 0.000 0.192 86 E C 2.079 178.749 176.600 0.117 0.000 0.984 86 E CA 1.584 57.970 56.400 -0.023 0.000 0.806 86 E CB -0.199 29.457 29.700 -0.074 0.000 0.750 86 E HN 0.526 nan 8.360 nan 0.000 0.458 87 H N -1.424 117.704 119.070 0.096 0.000 2.387 87 H HA -0.069 4.910 4.556 0.704 0.000 0.299 87 H C 1.780 177.180 175.328 0.120 0.000 1.090 87 H CA 1.377 57.501 56.048 0.127 0.000 1.332 87 H CB 0.200 30.046 29.762 0.140 0.000 1.386 87 H HN 0.155 nan 8.280 nan 0.000 0.516 88 T N 0.776 115.465 114.554 0.226 0.000 2.812 88 T HA -0.067 4.704 4.350 0.702 0.000 0.264 88 T C 2.156 177.035 174.700 0.298 0.000 1.042 88 T CA 0.618 62.853 62.100 0.226 0.000 1.140 88 T CB -0.130 68.840 68.868 0.170 0.000 0.870 88 T HN 0.207 nan 8.240 nan 0.000 0.445 89 L N 1.262 122.653 121.223 0.281 0.000 2.042 89 L HA -0.151 4.610 4.340 0.702 0.000 0.210 89 L C 2.579 179.557 176.870 0.180 0.000 1.076 89 L CA 0.995 55.977 54.840 0.238 0.000 0.749 89 L CB -0.731 41.419 42.059 0.153 0.000 0.893 89 L HN 0.225 nan 8.230 nan 0.000 0.432 90 N N 0.229 119.063 118.700 0.223 0.000 2.043 90 N HA -0.253 4.908 4.740 0.702 0.000 0.193 90 N C 1.738 177.420 175.510 0.286 0.000 1.037 90 N CA 1.577 54.794 53.050 0.279 0.000 0.851 90 N CB -0.332 38.346 38.487 0.318 0.000 1.027 90 N HN 0.389 nan 8.380 nan 0.000 0.422 91 E N 0.930 121.293 120.200 0.271 0.000 2.065 91 E HA -0.243 4.529 4.350 0.702 0.000 0.201 91 E C 1.915 178.628 176.600 0.189 0.000 1.016 91 E CA 1.379 57.944 56.400 0.275 0.000 0.818 91 E CB 0.032 29.885 29.700 0.255 0.000 0.749 91 E HN 0.147 nan 8.360 nan 0.000 0.453 92 K N 0.907 121.383 120.400 0.126 0.000 2.025 92 K HA -0.191 4.551 4.320 0.702 0.000 0.207 92 K C 2.326 178.890 176.600 -0.061 0.000 1.049 92 K CA 1.432 57.689 56.287 -0.050 0.000 0.933 92 K CB -0.287 32.010 32.500 -0.338 0.000 0.714 92 K HN 0.063 nan 8.250 nan 0.000 0.438 93 R N 0.469 120.963 120.500 -0.010 0.000 2.081 93 R HA -0.057 4.704 4.340 0.702 0.000 0.235 93 R C 2.462 178.876 176.300 0.190 0.000 1.131 93 R CA 1.399 57.486 56.100 -0.021 0.000 0.960 93 R CB -0.211 30.011 30.300 -0.130 0.000 0.856 93 R HN 0.207 nan 8.270 nan 0.000 0.436 94 I N 0.566 121.349 120.570 0.354 0.000 2.163 94 I HA -0.289 4.303 4.170 0.702 0.000 0.240 94 I C 2.165 178.437 176.117 0.259 0.000 1.081 94 I CA 1.168 62.748 61.300 0.467 0.000 1.353 94 I CB -0.180 38.101 38.000 0.468 0.000 1.054 94 I HN 0.210 nan 8.210 nan 0.000 0.407 95 L N 0.513 121.784 121.223 0.080 0.000 2.201 95 L HA -0.207 4.555 4.340 0.702 0.000 0.212 95 L C 2.589 179.451 176.870 -0.014 0.000 1.105 95 L CA 1.012 55.812 54.840 -0.067 0.000 0.775 95 L CB -0.495 41.475 42.059 -0.148 0.000 0.913 95 L HN 0.411 nan 8.230 nan 0.000 0.440 96 Q N -0.240 119.558 119.800 -0.003 0.000 2.369 96 Q HA -0.050 4.711 4.340 0.702 0.000 0.206 96 Q C 1.776 177.786 176.000 0.017 0.000 0.963 96 Q CA 1.446 57.233 55.803 -0.027 0.000 0.894 96 Q CB -0.250 28.441 28.738 -0.078 0.000 0.965 96 Q HN 0.302 nan 8.270 nan 0.000 0.475 97 A N 0.668 123.545 122.820 0.095 0.000 2.140 97 A HA 0.353 5.094 4.320 0.702 0.000 0.209 97 A C 0.903 178.690 177.584 0.338 0.000 1.181 97 A CA 0.278 52.379 52.037 0.106 0.000 0.824 97 A CB 0.019 18.967 19.000 -0.085 0.000 0.879 97 A HN 0.327 nan 8.150 nan 0.000 0.480 98 V N -1.676 118.464 119.914 0.376 0.000 3.036 98 V HA 0.569 5.111 4.120 0.702 0.000 0.308 98 V C -0.383 175.873 176.094 0.269 0.000 1.070 98 V CA -0.718 61.843 62.300 0.434 0.000 1.056 98 V CB 1.210 33.263 31.823 0.384 0.000 1.084 98 V HN 0.420 nan 8.190 nan 0.000 0.471 99 N N 0.765 119.635 118.700 0.283 0.000 2.697 99 N HA 0.589 5.750 4.740 0.702 0.000 0.271 99 N C -2.013 173.517 175.510 0.034 0.000 1.149 99 N CA -0.432 52.693 53.050 0.125 0.000 0.939 99 N CB 1.370 39.931 38.487 0.123 0.000 1.534 99 N HN 0.802 nan 8.380 nan 0.000 0.556 100 F N 4.119 123.911 119.950 -0.264 0.000 2.688 100 F HA 0.454 5.381 4.527 0.667 0.000 0.308 100 F C -2.147 173.444 175.800 -0.348 0.000 1.117 100 F CA -1.481 56.278 58.000 -0.402 0.000 0.976 100 F CB 1.904 40.468 39.000 -0.726 0.000 1.291 100 F HN 0.296 nan 8.300 nan 0.000 0.439 101 P HA -0.077 nan 4.420 nan 0.000 0.219 101 P C 0.441 177.326 177.300 -0.692 0.000 1.146 101 P CA 1.499 63.975 63.100 -1.040 0.000 0.808 101 P CB 0.011 30.664 31.700 -1.744 0.000 0.779 102 F N -1.577 118.349 119.950 -0.039 0.000 2.684 102 F HA 0.320 4.900 4.527 0.089 0.000 0.298 102 F C 0.739 176.645 175.800 0.176 0.000 1.120 102 F CA -0.550 57.516 58.000 0.110 0.000 1.332 102 F CB -0.486 38.611 39.000 0.163 0.000 0.986 102 F HN -0.212 nan 8.300 nan 0.000 0.524 103 L N -0.094 121.277 121.223 0.247 0.000 2.354 103 L HA 0.553 5.314 4.340 0.702 0.000 0.264 103 L C 0.041 176.975 176.870 0.107 0.000 1.008 103 L CA -0.962 54.001 54.840 0.205 0.000 0.819 103 L CB 2.474 44.646 42.059 0.188 0.000 1.339 103 L HN -0.003 nan 8.230 nan 0.000 0.420 104 T N -1.527 113.079 114.554 0.086 0.000 2.929 104 T HA 0.321 5.092 4.350 0.702 0.000 0.331 104 T C -0.151 174.541 174.700 -0.013 0.000 1.120 104 T CA -0.964 61.171 62.100 0.059 0.000 0.973 104 T CB 0.331 69.266 68.868 0.111 0.000 1.036 104 T HN 0.613 nan 8.240 nan 0.000 0.502 105 K N 3.589 123.977 120.400 -0.019 0.000 2.286 105 K HA 0.295 5.036 4.320 0.702 0.000 0.256 105 K C -0.157 176.417 176.600 -0.043 0.000 0.999 105 K CA -0.762 55.500 56.287 -0.041 0.000 0.908 105 K CB 0.416 32.910 32.500 -0.010 0.000 0.981 105 K HN 0.522 nan 8.250 nan 0.000 0.500 106 L N 2.449 123.634 121.223 -0.063 0.000 2.367 106 L HA 0.031 4.792 4.340 0.702 0.000 0.275 106 L C 1.220 177.996 176.870 -0.157 0.000 1.129 106 L CA -0.362 54.429 54.840 -0.080 0.000 0.839 106 L CB 0.744 42.759 42.059 -0.073 0.000 1.133 106 L HN 0.784 nan 8.230 nan 0.000 0.453 107 E N 2.781 122.832 120.200 -0.247 0.000 2.190 107 E HA 0.128 4.899 4.350 0.702 0.000 0.191 107 E C -0.326 175.693 176.600 -0.968 0.000 0.978 107 E CA 0.907 56.956 56.400 -0.586 0.000 0.839 107 E CB 0.274 29.582 29.700 -0.654 0.000 0.787 107 E HN 0.380 nan 8.360 nan 0.000 0.473 108 F N -0.535 119.358 119.950 -0.095 0.000 2.645 108 F HA 0.366 5.315 4.527 0.705 0.000 0.310 108 F C -0.160 175.662 175.800 0.037 0.000 1.102 108 F CA -1.100 56.912 58.000 0.020 0.000 0.952 108 F CB 1.883 40.962 39.000 0.131 0.000 1.326 108 F HN -0.273 nan 8.300 nan 0.000 0.456 109 S N 1.325 117.217 115.700 0.320 0.000 2.556 109 S HA 0.944 5.835 4.470 0.702 0.000 0.271 109 S C -1.393 173.456 174.600 0.414 0.000 1.135 109 S CA -0.663 57.651 58.200 0.191 0.000 0.858 109 S CB 2.343 65.524 63.200 -0.032 0.000 1.114 109 S HN 0.998 nan 8.310 nan 0.000 0.468 110 F N -1.230 118.926 119.950 0.344 0.000 2.858 110 F HA 0.825 5.773 4.527 0.702 0.000 0.319 110 F C -1.496 174.554 175.800 0.416 0.000 1.166 110 F CA -1.102 57.086 58.000 0.314 0.000 0.899 110 F CB 0.886 39.977 39.000 0.151 0.000 1.332 110 F HN 0.914 nan 8.300 nan 0.000 0.461 111 K N -0.242 120.449 120.400 0.485 0.000 2.509 111 K HA 0.771 5.513 4.320 0.702 0.000 0.266 111 K C -2.148 174.632 176.600 0.301 0.000 0.987 111 K CA -0.728 55.723 56.287 0.273 0.000 0.868 111 K CB 2.964 35.469 32.500 0.008 0.000 1.421 111 K HN 0.787 nan 8.250 nan 0.000 0.444 112 D N -0.700 119.836 120.400 0.227 0.000 2.846 112 D HA 0.159 5.220 4.640 0.702 0.000 0.273 112 D C 0.283 176.625 176.300 0.070 0.000 1.145 112 D CA -0.667 53.425 54.000 0.153 0.000 1.091 112 D CB 0.075 40.973 40.800 0.164 0.000 1.364 112 D HN 0.640 nan 8.370 nan 0.000 0.613 113 N N -0.928 117.809 118.700 0.061 0.000 2.104 113 N HA -0.131 5.030 4.740 0.702 0.000 0.190 113 N C 1.196 176.703 175.510 -0.006 0.000 1.024 113 N CA 1.448 54.517 53.050 0.032 0.000 0.853 113 N CB -0.010 38.499 38.487 0.037 0.000 1.008 113 N HN 0.208 nan 8.380 nan 0.000 0.424 114 S N -0.542 115.147 115.700 -0.018 0.000 2.502 114 S HA 0.168 5.059 4.470 0.702 0.000 0.228 114 S C 0.219 174.710 174.600 -0.181 0.000 1.061 114 S CA -0.024 58.134 58.200 -0.069 0.000 0.935 114 S CB 0.351 63.530 63.200 -0.035 0.000 0.809 114 S HN 0.256 nan 8.310 nan 0.000 0.510 115 N N 0.631 119.189 118.700 -0.237 0.000 2.380 115 N HA 0.515 5.676 4.740 0.702 0.000 0.290 115 N C -1.379 173.700 175.510 -0.718 0.000 1.236 115 N CA -0.437 52.297 53.050 -0.528 0.000 0.780 115 N CB 1.469 39.511 38.487 -0.742 0.000 1.438 115 N HN 0.074 nan 8.380 nan 0.000 0.491 116 L N 1.256 121.922 121.223 -0.927 0.000 2.325 116 L HA 0.513 5.274 4.340 0.702 0.000 0.278 116 L C -1.091 175.213 176.870 -0.944 0.000 1.023 116 L CA -0.751 53.484 54.840 -1.009 0.000 0.811 116 L CB 0.667 41.957 42.059 -1.282 0.000 1.249 116 L HN 0.415 nan 8.230 nan 0.000 0.431 117 Y N 2.454 122.470 120.300 -0.473 0.000 2.391 117 Y HA 0.617 5.587 4.550 0.700 0.000 0.341 117 Y C -0.184 175.508 175.900 -0.348 0.000 0.965 117 Y CA -0.669 57.092 58.100 -0.564 0.000 1.067 117 Y CB 2.125 39.809 38.460 -1.294 0.000 1.199 117 Y HN 0.411 nan 8.280 nan 0.000 0.450 118 M N 4.005 123.558 119.600 -0.078 0.000 2.204 118 M HA 0.541 5.442 4.480 0.702 0.000 0.293 118 M C -1.544 174.730 176.300 -0.044 0.000 0.994 118 M CA -0.797 54.493 55.300 -0.016 0.000 0.925 118 M CB 2.015 34.649 32.600 0.056 0.000 1.577 118 M HN 0.324 nan 8.290 nan 0.000 0.439 119 V N 4.728 124.623 119.914 -0.031 0.000 2.398 119 V HA 0.627 5.169 4.120 0.702 0.000 0.286 119 V C -0.246 175.842 176.094 -0.010 0.000 1.026 119 V CA -0.343 61.937 62.300 -0.034 0.000 0.868 119 V CB 1.723 33.518 31.823 -0.046 0.000 0.982 119 V HN 0.910 nan 8.190 nan 0.000 0.443 120 M N 2.237 121.886 119.600 0.082 0.000 2.631 120 M HA 0.452 5.353 4.480 0.702 0.000 0.288 120 M C -0.257 176.247 176.300 0.340 0.000 1.260 120 M CA -0.587 54.798 55.300 0.141 0.000 0.842 120 M CB 2.435 35.109 32.600 0.124 0.000 1.743 120 M HN 0.707 nan 8.290 nan 0.000 0.461 121 E N 1.221 121.614 120.200 0.322 0.000 2.502 121 E HA -0.093 4.678 4.350 0.702 0.000 0.261 121 E C -1.619 175.196 176.600 0.358 0.000 0.974 121 E CA 0.162 56.781 56.400 0.365 0.000 0.936 121 E CB 0.588 30.420 29.700 0.221 0.000 0.926 121 E HN 0.479 nan 8.360 nan 0.000 0.459 122 Y N 3.541 123.977 120.300 0.227 0.000 2.336 122 Y HA 0.383 5.362 4.550 0.717 0.000 0.335 122 Y C -0.615 175.410 175.900 0.208 0.000 1.046 122 Y CA -0.920 57.299 58.100 0.199 0.000 1.198 122 Y CB 0.892 39.459 38.460 0.177 0.000 1.182 122 Y HN 0.485 nan 8.280 nan 0.000 0.502 123 A N 9.626 132.333 122.820 -0.187 0.000 2.280 123 A HA 0.422 5.163 4.320 0.702 0.000 0.320 123 A C -2.097 175.242 177.584 -0.407 0.000 1.366 123 A CA -1.532 50.393 52.037 -0.187 0.000 0.938 123 A CB 0.192 19.235 19.000 0.072 0.000 1.157 123 A HN 0.699 nan 8.150 nan 0.000 0.536 124 P HA 0.003 nan 4.420 nan 0.000 0.241 124 P C 1.304 178.687 177.300 0.137 0.000 1.191 124 P CA 1.059 64.047 63.100 -0.187 0.000 0.771 124 P CB 0.254 32.014 31.700 0.100 0.000 0.929 125 G N -0.196 108.655 108.800 0.085 0.000 2.598 125 G HA2 0.264 4.645 3.960 0.702 0.000 0.215 125 G HA3 0.264 4.645 3.960 0.702 0.000 0.215 125 G C 0.862 175.813 174.900 0.086 0.000 1.131 125 G CA 0.526 45.699 45.100 0.121 0.000 0.785 125 G HN 0.617 nan 8.290 nan 0.000 0.539 126 G N -0.433 108.217 108.800 -0.250 0.000 2.728 126 G HA2 -0.134 4.247 3.960 0.702 0.000 0.294 126 G HA3 -0.134 4.247 3.960 0.702 0.000 0.294 126 G C -0.584 174.200 174.900 -0.194 0.000 1.342 126 G CA -0.443 44.164 45.100 -0.821 0.000 0.866 126 G HN 0.445 nan 8.290 nan 0.000 0.534 127 E N -0.207 119.909 120.200 -0.140 0.000 2.313 127 E HA 0.411 5.182 4.350 0.702 0.000 0.276 127 E C 1.674 178.403 176.600 0.216 0.000 1.031 127 E CA -0.029 56.440 56.400 0.116 0.000 0.857 127 E CB 1.219 31.034 29.700 0.191 0.000 1.040 127 E HN 0.581 nan 8.360 nan 0.000 0.408 128 M N 3.849 123.564 119.600 0.191 0.000 2.144 128 M HA -0.205 4.696 4.480 0.702 0.000 0.260 128 M C 1.664 178.092 176.300 0.213 0.000 1.067 128 M CA 1.606 57.015 55.300 0.183 0.000 1.095 128 M CB -0.104 32.508 32.600 0.019 0.000 1.365 128 M HN 0.740 nan 8.290 nan 0.000 0.406 129 F N 0.855 120.838 119.950 0.056 0.000 2.087 129 F HA -0.301 4.643 4.527 0.695 0.000 0.299 129 F C 2.157 177.951 175.800 -0.010 0.000 1.100 129 F CA 2.431 60.443 58.000 0.020 0.000 1.226 129 F CB -0.707 38.310 39.000 0.028 0.000 0.983 129 F HN 0.198 nan 8.300 nan 0.000 0.479 130 S N -0.474 115.227 115.700 0.000 0.000 2.356 130 S HA -0.215 4.676 4.470 0.702 0.000 0.223 130 S C 1.867 176.288 174.600 -0.298 0.000 1.032 130 S CA 1.358 59.436 58.200 -0.203 0.000 1.005 130 S CB -0.706 62.373 63.200 -0.201 0.000 0.867 130 S HN 0.560 nan 8.310 nan 0.000 0.449 131 H N 0.333 119.357 119.070 -0.077 0.000 2.389 131 H HA 0.048 5.026 4.556 0.703 0.000 0.299 131 H C 2.245 177.533 175.328 -0.066 0.000 1.081 131 H CA 1.150 57.152 56.048 -0.075 0.000 1.345 131 H CB -0.551 29.141 29.762 -0.117 0.000 1.393 131 H HN 0.224 nan 8.280 nan 0.000 0.520 132 L N 1.347 122.554 121.223 -0.026 0.000 2.017 132 L HA -0.128 4.633 4.340 0.702 0.000 0.208 132 L C 2.446 179.091 176.870 -0.376 0.000 1.073 132 L CA 1.463 56.053 54.840 -0.416 0.000 0.745 132 L CB -0.322 41.408 42.059 -0.548 0.000 0.894 132 L HN -0.037 nan 8.230 nan 0.000 0.432 133 R N -0.215 120.031 120.500 -0.423 0.000 2.081 133 R HA -0.163 4.598 4.340 0.702 0.000 0.235 133 R C 2.366 178.525 176.300 -0.236 0.000 1.131 133 R CA 1.587 57.455 56.100 -0.388 0.000 0.960 133 R CB -0.817 29.127 30.300 -0.594 0.000 0.856 133 R HN 0.412 nan 8.270 nan 0.000 0.436 134 R N 1.091 121.472 120.500 -0.199 0.000 2.070 134 R HA -0.045 4.716 4.340 0.702 0.000 0.233 134 R C 2.011 178.271 176.300 -0.066 0.000 1.137 134 R CA 1.491 57.524 56.100 -0.111 0.000 0.945 134 R CB -0.526 29.720 30.300 -0.090 0.000 0.845 134 R HN 0.063 nan 8.270 nan 0.000 0.430 135 I N -0.143 120.399 120.570 -0.046 0.000 2.546 135 I HA 0.126 4.718 4.170 0.702 0.000 0.255 135 I C 1.799 177.890 176.117 -0.042 0.000 1.163 135 I CA 1.638 62.935 61.300 -0.004 0.000 1.457 135 I CB -0.998 37.048 38.000 0.077 0.000 1.092 135 I HN 0.674 nan 8.210 nan 0.000 0.434 136 G N 1.657 110.391 108.800 -0.109 0.000 3.211 136 G HA2 -0.239 4.142 3.960 0.702 0.000 0.206 136 G HA3 -0.239 4.142 3.960 0.702 0.000 0.206 136 G C 0.557 175.351 174.900 -0.176 0.000 1.418 136 G CA 0.124 45.156 45.100 -0.113 0.000 0.958 136 G HN 0.525 nan 8.290 nan 0.000 0.567 137 R N -0.818 119.580 120.500 -0.169 0.000 2.752 137 R HA 0.749 5.510 4.340 0.702 0.000 0.271 137 R C -1.018 175.220 176.300 -0.105 0.000 1.026 137 R CA -0.987 54.964 56.100 -0.249 0.000 0.901 137 R CB 0.646 30.863 30.300 -0.137 0.000 1.243 137 R HN 0.275 nan 8.270 nan 0.000 0.463 141 P HA -0.199 nan 4.420 nan 0.000 0.216 141 P C 1.106 178.329 177.300 -0.128 0.000 1.153 141 P CA 1.487 64.476 63.100 -0.185 0.000 0.858 141 P CB -0.068 31.529 31.700 -0.173 0.000 0.789 142 H N -0.742 118.212 119.070 -0.193 0.000 2.326 142 H HA -0.044 4.928 4.556 0.694 0.000 0.301 142 H C 1.894 177.078 175.328 -0.241 0.000 1.081 142 H CA 1.178 57.040 56.048 -0.310 0.000 1.334 142 H CB -0.150 29.440 29.762 -0.286 0.000 1.385 142 H HN -0.004 nan 8.280 nan 0.000 0.504 143 A N 1.071 123.992 122.820 0.169 0.000 1.933 143 A HA -0.171 4.570 4.320 0.702 0.000 0.218 143 A C 2.364 180.129 177.584 0.301 0.000 1.175 143 A CA 1.436 53.657 52.037 0.306 0.000 0.628 143 A CB -0.595 18.605 19.000 0.333 0.000 0.814 143 A HN 0.485 nan 8.150 nan 0.000 0.444 144 R N -1.583 118.976 120.500 0.099 0.000 2.075 144 R HA -0.147 4.614 4.340 0.702 0.000 0.232 144 R C 1.962 178.263 176.300 0.003 0.000 1.126 144 R CA 1.743 57.745 56.100 -0.163 0.000 0.963 144 R CB -0.473 29.325 30.300 -0.838 0.000 0.858 144 R HN 0.479 nan 8.270 nan 0.000 0.435 145 F N 0.701 120.507 119.950 -0.240 0.000 2.095 145 F HA -0.268 4.703 4.527 0.740 0.000 0.298 145 F C 1.476 177.156 175.800 -0.200 0.000 1.104 145 F CA 1.594 59.405 58.000 -0.316 0.000 1.232 145 F CB -0.452 38.239 39.000 -0.516 0.000 0.987 145 F HN 0.016 nan 8.300 nan 0.000 0.475 146 Y N 0.414 120.669 120.300 -0.076 0.000 2.200 146 Y HA -0.013 4.948 4.550 0.685 0.000 0.290 146 Y C 2.674 178.527 175.900 -0.078 0.000 1.137 146 Y CA 0.680 58.681 58.100 -0.165 0.000 1.163 146 Y CB -1.673 36.812 38.460 0.042 0.000 0.988 146 Y HN 0.162 nan 8.280 nan 0.000 0.518 147 A N 0.257 123.249 122.820 0.287 0.000 1.940 147 A HA -0.155 4.586 4.320 0.702 0.000 0.219 147 A C 2.512 180.296 177.584 0.334 0.000 1.176 147 A CA 2.003 54.271 52.037 0.386 0.000 0.631 147 A CB -1.214 18.181 19.000 0.658 0.000 0.814 147 A HN 0.396 nan 8.150 nan 0.000 0.446 148 A N -0.694 122.264 122.820 0.231 0.000 1.908 148 A HA -0.233 4.508 4.320 0.702 0.000 0.218 148 A C 2.105 179.757 177.584 0.113 0.000 1.181 148 A CA 1.747 53.841 52.037 0.095 0.000 0.627 148 A CB -0.551 18.280 19.000 -0.282 0.000 0.818 148 A HN 0.672 nan 8.150 nan 0.000 0.445 149 Q N -0.776 118.911 119.800 -0.188 0.000 2.167 149 Q HA -0.064 4.697 4.340 0.702 0.000 0.202 149 Q C 1.897 177.837 176.000 -0.100 0.000 0.970 149 Q CA 1.033 56.580 55.803 -0.427 0.000 0.855 149 Q CB -0.177 27.949 28.738 -1.019 0.000 0.911 149 Q HN 0.589 nan 8.270 nan 0.000 0.438 150 I N 0.000 120.513 120.570 -0.096 0.000 2.252 150 I HA -0.187 4.404 4.170 0.702 0.000 0.245 150 I C 2.255 178.237 176.117 -0.225 0.000 1.102 150 I CA 0.973 62.119 61.300 -0.257 0.000 1.385 150 I CB -1.056 36.769 38.000 -0.292 0.000 1.064 150 I HN 0.050 nan 8.210 nan 0.000 0.414 151 V N 1.180 121.157 119.914 0.104 0.000 2.332 151 V HA -0.269 4.272 4.120 0.702 0.000 0.248 151 V C 2.611 178.865 176.094 0.267 0.000 1.055 151 V CA 1.636 64.117 62.300 0.300 0.000 1.038 151 V CB -0.549 31.409 31.823 0.225 0.000 0.651 151 V HN 0.326 nan 8.190 nan 0.000 0.450 152 L N -0.642 120.758 121.223 0.296 0.000 2.109 152 L HA -0.130 4.631 4.340 0.702 0.000 0.207 152 L C 2.612 179.684 176.870 0.336 0.000 1.086 152 L CA 1.764 56.843 54.840 0.398 0.000 0.760 152 L CB -0.916 41.546 42.059 0.671 0.000 0.910 152 L HN 0.346 nan 8.230 nan 0.000 0.437 153 T N -0.262 114.485 114.554 0.322 0.000 2.708 153 T HA -0.142 4.629 4.350 0.702 0.000 0.266 153 T C 1.694 176.425 174.700 0.051 0.000 1.037 153 T CA 1.249 63.408 62.100 0.097 0.000 1.146 153 T CB -0.245 68.732 68.868 0.182 0.000 0.865 153 T HN 0.055 nan 8.240 nan 0.000 0.435 154 F N 1.543 121.381 119.950 -0.187 0.000 2.186 154 F HA 0.054 5.015 4.527 0.723 0.000 0.299 154 F C 2.490 177.984 175.800 -0.511 0.000 1.090 154 F CA 0.286 57.932 58.000 -0.590 0.000 1.307 154 F CB -1.047 37.356 39.000 -0.994 0.000 1.019 154 F HN 0.289 nan 8.300 nan 0.000 0.489 155 E N -0.581 119.692 120.200 0.122 0.000 2.058 155 E HA -0.310 4.461 4.350 0.702 0.000 0.194 155 E C 2.302 178.918 176.600 0.027 0.000 0.997 155 E CA 1.549 58.035 56.400 0.143 0.000 0.801 155 E CB -0.505 29.288 29.700 0.156 0.000 0.746 155 E HN 0.432 nan 8.360 nan 0.000 0.450 156 Y N 1.168 121.348 120.300 -0.200 0.000 2.089 156 Y HA -0.234 4.754 4.550 0.731 0.000 0.282 156 Y C 2.049 177.787 175.900 -0.271 0.000 1.139 156 Y CA 1.959 59.856 58.100 -0.337 0.000 1.123 156 Y CB -0.442 37.452 38.460 -0.942 0.000 0.980 156 Y HN 0.018 nan 8.280 nan 0.000 0.493 157 L N -0.527 120.568 121.223 -0.213 0.000 2.012 157 L HA -0.316 4.445 4.340 0.702 0.000 0.210 157 L C 2.503 179.259 176.870 -0.190 0.000 1.073 157 L CA 2.084 56.790 54.840 -0.223 0.000 0.748 157 L CB -0.938 41.126 42.059 0.008 0.000 0.891 157 L HN 0.416 nan 8.230 nan 0.000 0.431 158 H N -0.981 117.978 119.070 -0.184 0.000 2.423 158 H HA -0.129 4.854 4.556 0.712 0.000 0.297 158 H C 2.562 177.780 175.328 -0.183 0.000 1.075 158 H CA 1.062 57.015 56.048 -0.158 0.000 1.342 158 H CB 0.097 29.834 29.762 -0.041 0.000 1.395 158 H HN 0.434 nan 8.280 nan 0.000 0.530 159 S N 1.125 116.774 115.700 -0.086 0.000 2.419 159 S HA -0.099 4.793 4.470 0.702 0.000 0.233 159 S C 1.726 176.157 174.600 -0.281 0.000 1.016 159 S CA 0.783 58.888 58.200 -0.158 0.000 0.974 159 S CB -0.422 62.680 63.200 -0.163 0.000 0.786 159 S HN 0.345 nan 8.310 nan 0.000 0.492 160 L N 1.366 122.317 121.223 -0.453 0.000 2.627 160 L HA 0.209 4.970 4.340 0.702 0.000 0.232 160 L C -0.112 176.467 176.870 -0.485 0.000 1.150 160 L CA 0.076 54.543 54.840 -0.622 0.000 0.917 160 L CB -0.683 40.681 42.059 -1.158 0.000 1.104 160 L HN 0.189 nan 8.230 nan 0.000 0.445 161 D N 0.123 120.342 120.400 -0.302 0.000 3.041 161 D HA -0.169 4.892 4.640 0.702 0.000 0.220 161 D C -0.059 176.105 176.300 -0.226 0.000 1.157 161 D CA 0.777 54.638 54.000 -0.232 0.000 0.876 161 D CB -1.369 39.303 40.800 -0.214 0.000 1.107 161 D HN 0.312 nan 8.370 nan 0.000 0.422 162 L N 0.831 121.923 121.223 -0.218 0.000 2.295 162 L HA 0.524 5.285 4.340 0.702 0.000 0.285 162 L C 0.856 177.706 176.870 -0.034 0.000 1.035 162 L CA -0.687 54.081 54.840 -0.121 0.000 0.806 162 L CB 1.520 43.511 42.059 -0.114 0.000 1.214 162 L HN -0.116 nan 8.230 nan 0.000 0.426 163 I N 1.624 122.170 120.570 -0.040 0.000 2.460 163 I HA 0.144 4.735 4.170 0.702 0.000 0.298 163 I C 0.039 176.154 176.117 -0.002 0.000 0.989 163 I CA -0.569 60.690 61.300 -0.068 0.000 1.173 163 I CB 1.901 39.837 38.000 -0.107 0.000 1.338 163 I HN 0.622 nan 8.210 nan 0.000 0.456 164 Y N 5.463 125.635 120.300 -0.214 0.000 2.266 164 Y HA 0.125 5.118 4.550 0.739 0.000 0.294 164 Y C 1.401 177.215 175.900 -0.143 0.000 1.127 164 Y CA 0.766 58.724 58.100 -0.237 0.000 1.140 164 Y CB 0.274 38.571 38.460 -0.272 0.000 1.071 164 Y HN 0.567 nan 8.280 nan 0.000 0.525 165 R N -0.027 120.280 120.500 -0.321 0.000 3.963 165 R HA -0.217 4.544 4.340 0.702 0.000 0.394 165 R C -0.719 175.372 176.300 -0.348 0.000 1.131 165 R CA 1.083 57.017 56.100 -0.276 0.000 1.059 165 R CB -2.125 28.076 30.300 -0.166 0.000 1.614 165 R HN 0.407 nan 8.270 nan 0.000 0.546 166 D N 0.172 120.184 120.400 -0.647 0.000 3.007 166 D HA 0.140 5.201 4.640 0.702 0.000 0.363 166 D C -0.906 175.323 176.300 -0.120 0.000 1.474 166 D CA -0.435 53.349 54.000 -0.360 0.000 0.767 166 D CB 0.366 41.000 40.800 -0.277 0.000 1.227 166 D HN 0.044 nan 8.370 nan 0.000 0.471 167 L N 2.271 123.584 121.223 0.150 0.000 2.513 167 L HA 0.278 5.039 4.340 0.702 0.000 0.272 167 L C -0.046 176.683 176.870 -0.234 0.000 1.187 167 L CA 0.958 55.965 54.840 0.278 0.000 0.895 167 L CB -0.154 42.179 42.059 0.457 0.000 1.147 167 L HN 0.212 nan 8.230 nan 0.000 0.483 168 K N 2.945 123.199 120.400 -0.243 0.000 2.625 168 K HA 0.408 5.149 4.320 0.702 0.000 0.284 168 K C -2.794 173.742 176.600 -0.107 0.000 0.984 168 K CA -1.428 54.538 56.287 -0.533 0.000 0.865 168 K CB 0.637 32.786 32.500 -0.585 0.000 1.468 168 K HN 0.025 nan 8.250 nan 0.000 0.407 169 P HA -0.164 nan 4.420 nan 0.000 0.219 169 P C 0.399 177.794 177.300 0.159 0.000 1.146 169 P CA 1.314 64.493 63.100 0.132 0.000 0.808 169 P CB 0.162 31.996 31.700 0.224 0.000 0.779 170 E N -0.815 119.442 120.200 0.096 0.000 2.209 170 E HA -0.143 4.628 4.350 0.702 0.000 0.196 170 E C 1.305 177.943 176.600 0.063 0.000 0.993 170 E CA 0.965 57.371 56.400 0.009 0.000 0.819 170 E CB -0.635 28.967 29.700 -0.165 0.000 0.745 170 E HN 0.251 nan 8.360 nan 0.000 0.477 171 N N -0.370 118.378 118.700 0.080 0.000 2.280 171 N HA 0.096 5.257 4.740 0.702 0.000 0.192 171 N C -0.601 174.998 175.510 0.148 0.000 1.109 171 N CA 0.202 53.332 53.050 0.134 0.000 0.855 171 N CB 0.502 39.100 38.487 0.185 0.000 0.974 171 N HN 0.113 nan 8.380 nan 0.000 0.482 172 L N 1.357 122.648 121.223 0.114 0.000 2.276 172 L HA 0.412 5.173 4.340 0.702 0.000 0.286 172 L C -0.243 176.684 176.870 0.095 0.000 1.024 172 L CA -0.388 54.501 54.840 0.081 0.000 0.826 172 L CB 0.892 42.958 42.059 0.011 0.000 1.211 172 L HN -0.185 nan 8.230 nan 0.000 0.422 173 M N 4.195 123.873 119.600 0.129 0.000 2.367 173 M HA 0.488 5.390 4.480 0.702 0.000 0.339 173 M C -0.181 176.183 176.300 0.108 0.000 1.177 173 M CA -0.487 54.904 55.300 0.151 0.000 1.068 173 M CB 1.866 34.599 32.600 0.221 0.000 1.602 173 M HN 0.380 nan 8.290 nan 0.000 0.457 174 I N 2.163 122.793 120.570 0.101 0.000 2.359 174 I HA 0.191 4.782 4.170 0.702 0.000 0.294 174 I C 0.178 176.360 176.117 0.109 0.000 0.987 174 I CA -0.825 60.537 61.300 0.102 0.000 1.225 174 I CB 1.330 39.383 38.000 0.089 0.000 1.366 174 I HN 0.640 nan 8.210 nan 0.000 0.466 175 D N 3.942 124.419 120.400 0.127 0.000 2.506 175 D HA 0.035 5.097 4.640 0.702 0.000 0.272 175 D C 0.686 177.016 176.300 0.050 0.000 1.214 175 D CA -0.493 53.556 54.000 0.082 0.000 1.067 175 D CB 0.584 41.444 40.800 0.100 0.000 1.117 175 D HN 0.556 nan 8.370 nan 0.000 0.578 176 Q N -1.461 118.323 119.800 -0.027 0.000 2.226 176 Q HA -0.196 4.565 4.340 0.702 0.000 0.204 176 Q C 1.168 177.113 176.000 -0.091 0.000 0.975 176 Q CA 1.313 57.038 55.803 -0.131 0.000 0.866 176 Q CB 0.060 28.567 28.738 -0.384 0.000 0.915 176 Q HN 0.426 nan 8.270 nan 0.000 0.440 177 Q N -1.499 118.306 119.800 0.008 0.000 2.360 177 Q HA 0.180 4.941 4.340 0.702 0.000 0.202 177 Q C 0.730 176.839 176.000 0.182 0.000 0.915 177 Q CA 0.671 56.526 55.803 0.088 0.000 0.943 177 Q CB 0.879 29.704 28.738 0.145 0.000 1.064 177 Q HN 0.532 nan 8.270 nan 0.000 0.511 178 G N -1.046 107.844 108.800 0.150 0.000 2.179 178 G HA2 -0.318 4.063 3.960 0.702 0.000 0.260 178 G HA3 -0.318 4.063 3.960 0.702 0.000 0.260 178 G C -0.285 174.801 174.900 0.311 0.000 0.977 178 G CA -0.148 45.047 45.100 0.159 0.000 0.641 178 G HN 0.301 nan 8.290 nan 0.000 0.533 179 Y N 0.591 121.052 120.300 0.269 0.000 2.326 179 Y HA 0.656 5.581 4.550 0.626 0.000 0.324 179 Y C 1.356 177.354 175.900 0.164 0.000 1.291 179 Y CA -0.372 57.873 58.100 0.240 0.000 1.348 179 Y CB 0.723 39.310 38.460 0.211 0.000 1.294 179 Y HN 0.403 nan 8.280 nan 0.000 0.525 180 I N -0.367 120.332 120.570 0.214 0.000 2.707 180 I HA 0.602 5.193 4.170 0.702 0.000 0.309 180 I C -1.142 175.105 176.117 0.217 0.000 1.001 180 I CA -1.174 60.203 61.300 0.127 0.000 1.129 180 I CB 1.853 39.830 38.000 -0.039 0.000 1.308 180 I HN 0.287 nan 8.210 nan 0.000 0.466 181 K N 4.676 125.185 120.400 0.181 0.000 2.413 181 K HA 0.441 5.182 4.320 0.702 0.000 0.257 181 K C -1.045 175.665 176.600 0.183 0.000 0.946 181 K CA -0.761 55.653 56.287 0.211 0.000 0.823 181 K CB 2.525 35.141 32.500 0.193 0.000 1.109 181 K HN 0.540 nan 8.250 nan 0.000 0.427 182 V N 3.392 123.423 119.914 0.195 0.000 2.470 182 V HA 0.160 4.701 4.120 0.702 0.000 0.276 182 V C 0.815 177.102 176.094 0.321 0.000 1.040 182 V CA -0.094 62.297 62.300 0.150 0.000 1.008 182 V CB 0.593 32.406 31.823 -0.017 0.000 0.990 182 V HN 0.935 nan 8.190 nan 0.000 0.477 183 T N 0.729 115.474 114.554 0.319 0.000 2.910 183 T HA 0.596 5.367 4.350 0.702 0.000 0.287 183 T C -0.465 174.513 174.700 0.462 0.000 1.050 183 T CA -0.607 61.733 62.100 0.399 0.000 1.011 183 T CB 1.730 70.761 68.868 0.272 0.000 1.195 183 T HN 0.650 nan 8.240 nan 0.000 0.540 184 D N -0.162 120.508 120.400 0.450 0.000 4.353 184 D HA -0.160 4.901 4.640 0.702 0.000 0.242 184 D C -0.962 175.602 176.300 0.439 0.000 1.063 184 D CA 0.197 54.407 54.000 0.350 0.000 1.224 184 D CB -1.093 39.807 40.800 0.168 0.000 0.831 184 D HN 0.538 nan 8.370 nan 0.000 0.405 185 F N 1.251 121.325 119.950 0.206 0.000 2.730 185 F HA 0.375 5.306 4.527 0.672 0.000 0.295 185 F C 2.160 178.000 175.800 0.067 0.000 1.143 185 F CA 0.163 58.301 58.000 0.230 0.000 1.367 185 F CB 0.510 39.669 39.000 0.266 0.000 0.970 185 F HN 0.391 nan 8.300 nan 0.000 0.514 186 G N -0.231 108.586 108.800 0.029 0.000 2.475 186 G HA2 -0.277 4.104 3.960 0.702 0.000 0.220 186 G HA3 -0.277 4.104 3.960 0.702 0.000 0.220 186 G C 1.158 175.808 174.900 -0.417 0.000 1.125 186 G CA 0.891 45.872 45.100 -0.199 0.000 0.755 186 G HN 0.309 nan 8.290 nan 0.000 0.565 187 F N 1.041 120.929 119.950 -0.103 0.000 2.653 187 F HA 0.600 5.547 4.527 0.700 0.000 0.304 187 F C 1.427 177.112 175.800 -0.191 0.000 1.092 187 F CA -1.175 56.658 58.000 -0.278 0.000 1.279 187 F CB -0.045 38.769 39.000 -0.310 0.000 1.044 187 F HN 0.156 nan 8.300 nan 0.000 0.564 188 A N 1.310 124.170 122.820 0.067 0.000 2.445 188 A HA 0.464 5.206 4.320 0.702 0.000 0.242 188 A C 0.245 177.944 177.584 0.192 0.000 1.075 188 A CA -0.028 52.094 52.037 0.142 0.000 0.777 188 A CB 0.332 19.541 19.000 0.347 0.000 1.013 188 A HN 0.291 nan 8.150 nan 0.000 0.493 189 K N 1.025 121.517 120.400 0.153 0.000 2.525 189 K HA 0.376 5.117 4.320 0.702 0.000 0.254 189 K C -0.911 175.738 176.600 0.083 0.000 0.934 189 K CA -0.600 55.781 56.287 0.157 0.000 0.802 189 K CB 1.631 34.206 32.500 0.124 0.000 1.295 189 K HN 0.763 nan 8.250 nan 0.000 0.433 190 R N 3.266 123.822 120.500 0.092 0.000 2.196 190 R HA 0.379 5.140 4.340 0.702 0.000 0.340 190 R C -1.462 174.826 176.300 -0.020 0.000 1.043 190 R CA -0.381 55.680 56.100 -0.065 0.000 0.883 190 R CB 1.035 31.141 30.300 -0.323 0.000 1.078 190 R HN 0.336 nan 8.270 nan 0.000 0.462 191 V N 4.969 124.840 119.914 -0.072 0.000 2.777 191 V HA 0.271 4.812 4.120 0.702 0.000 0.306 191 V C -0.265 175.767 176.094 -0.104 0.000 1.112 191 V CA -0.628 61.633 62.300 -0.066 0.000 0.917 191 V CB 2.152 33.924 31.823 -0.086 0.000 1.018 191 V HN 0.884 nan 8.190 nan 0.000 0.426 192 K N 3.468 123.820 120.400 -0.080 0.000 2.242 192 K HA 0.268 5.009 4.320 0.702 0.000 0.200 192 K C 1.071 177.612 176.600 -0.098 0.000 1.050 192 K CA 0.956 57.191 56.287 -0.085 0.000 0.981 192 K CB 0.642 33.109 32.500 -0.055 0.000 0.795 192 K HN 0.834 nan 8.250 nan 0.000 0.477 193 G N 0.868 109.606 108.800 -0.103 0.000 3.022 193 G HA2 0.233 4.615 3.960 0.702 0.000 0.157 193 G HA3 0.233 4.615 3.960 0.702 0.000 0.157 193 G C -0.376 174.374 174.900 -0.250 0.000 1.468 193 G CA -0.436 44.584 45.100 -0.133 0.000 1.058 193 G HN 0.036 nan 8.290 nan 0.000 0.581 194 R N -1.016 119.266 120.500 -0.364 0.000 2.500 194 R HA 0.572 5.333 4.340 0.702 0.000 0.275 194 R C -0.518 175.174 176.300 -1.014 0.000 1.051 194 R CA -0.131 55.551 56.100 -0.696 0.000 1.088 194 R CB 1.418 31.230 30.300 -0.813 0.000 1.063 194 R HN 0.430 nan 8.270 nan 0.000 0.511 195 T N 0.367 114.187 114.554 -1.223 0.000 2.887 195 T HA 0.539 5.310 4.350 0.702 0.000 0.292 195 T C -1.246 172.650 174.700 -1.341 0.000 1.087 195 T CA -0.626 60.825 62.100 -1.081 0.000 1.009 195 T CB 0.821 69.348 68.868 -0.569 0.000 1.203 195 T HN 0.421 nan 8.240 nan 0.000 0.518 199 C N 1.698 120.842 119.300 -0.261 0.000 3.285 199 C HA 1.078 5.959 4.460 0.702 0.000 0.325 199 C C 0.388 175.060 174.990 -0.530 0.000 1.304 199 C CA 0.012 58.694 59.018 -0.560 0.000 1.319 199 C CB 1.112 28.279 27.740 -0.956 0.000 1.640 199 C HN 2.421 nan 8.230 nan 0.000 0.477 200 G N 0.909 109.346 108.800 -0.606 0.000 2.298 200 G HA2 0.442 4.823 3.960 0.702 0.000 0.309 200 G HA3 0.442 4.823 3.960 0.702 0.000 0.309 200 G C -0.918 173.933 174.900 -0.082 0.000 1.279 200 G CA -0.059 44.878 45.100 -0.272 0.000 1.042 200 G HN 1.455 nan 8.290 nan 0.000 0.480 201 T N 2.426 117.007 114.554 0.045 0.000 2.807 201 T HA 0.601 5.372 4.350 0.702 0.000 0.279 201 T C -1.492 173.340 174.700 0.220 0.000 0.993 201 T CA -0.692 61.487 62.100 0.133 0.000 0.970 201 T CB 2.376 71.327 68.868 0.138 0.000 0.950 201 T HN 0.277 nan 8.240 nan 0.000 0.441 202 P HA -0.173 nan 4.420 nan 0.000 0.217 202 P C 1.205 178.663 177.300 0.263 0.000 1.162 202 P CA 1.262 64.532 63.100 0.283 0.000 0.901 202 P CB 0.243 32.019 31.700 0.127 0.000 0.793 203 E N -2.508 117.852 120.200 0.267 0.000 2.267 203 E HA -0.173 4.598 4.350 0.702 0.000 0.197 203 E C 1.324 178.023 176.600 0.164 0.000 0.998 203 E CA 1.107 57.649 56.400 0.236 0.000 0.830 203 E CB -0.631 29.215 29.700 0.243 0.000 0.751 203 E HN 0.469 nan 8.360 nan 0.000 0.491 204 Y N -0.581 119.868 120.300 0.249 0.000 2.467 204 Y HA 0.241 5.215 4.550 0.706 0.000 0.250 204 Y C 0.226 176.287 175.900 0.269 0.000 1.155 204 Y CA -0.331 57.942 58.100 0.288 0.000 1.249 204 Y CB 0.435 39.024 38.460 0.215 0.000 1.146 204 Y HN -0.120 nan 8.280 nan 0.000 0.524 205 L N 1.177 122.537 121.223 0.229 0.000 2.462 205 L HA 0.210 4.971 4.340 0.702 0.000 0.272 205 L C 0.762 177.465 176.870 -0.279 0.000 1.166 205 L CA -0.525 54.299 54.840 -0.026 0.000 0.880 205 L CB 0.280 42.292 42.059 -0.078 0.000 1.142 205 L HN 0.099 nan 8.230 nan 0.000 0.473 206 A N 6.666 129.149 122.820 -0.561 0.000 2.425 206 A HA 0.306 5.047 4.320 0.702 0.000 0.242 206 A C -1.242 175.815 177.584 -0.878 0.000 1.077 206 A CA -1.138 50.181 52.037 -1.198 0.000 0.781 206 A CB -0.023 18.517 19.000 -0.767 0.000 1.020 206 A HN 0.640 nan 8.150 nan 0.000 0.494 207 P HA -0.183 nan 4.420 nan 0.000 0.218 207 P C 0.694 177.756 177.300 -0.396 0.000 1.148 207 P CA 1.560 64.308 63.100 -0.586 0.000 0.822 207 P CB 0.108 31.491 31.700 -0.528 0.000 0.784 208 E N -0.099 119.879 120.200 -0.370 0.000 2.118 208 E HA -0.153 4.618 4.350 0.702 0.000 0.195 208 E C 2.174 178.639 176.600 -0.225 0.000 0.992 208 E CA 1.050 57.314 56.400 -0.226 0.000 0.804 208 E CB -0.988 28.620 29.700 -0.154 0.000 0.741 208 E HN 0.318 nan 8.360 nan 0.000 0.458 209 I N 0.370 120.708 120.570 -0.387 0.000 2.202 209 I HA -0.218 4.373 4.170 0.702 0.000 0.242 209 I C 2.240 178.182 176.117 -0.291 0.000 1.091 209 I CA 0.990 62.047 61.300 -0.405 0.000 1.368 209 I CB -0.302 37.341 38.000 -0.595 0.000 1.058 209 I HN 0.075 nan 8.210 nan 0.000 0.410 210 I N 0.769 121.134 120.570 -0.342 0.000 2.264 210 I HA -0.282 4.310 4.170 0.702 0.000 0.248 210 I C 1.969 177.939 176.117 -0.246 0.000 1.111 210 I CA 1.538 62.623 61.300 -0.359 0.000 1.382 210 I CB -0.197 37.584 38.000 -0.364 0.000 1.060 210 I HN 0.224 nan 8.210 nan 0.000 0.418 211 L N 0.060 121.170 121.223 -0.189 0.000 2.627 211 L HA 0.113 4.874 4.340 0.702 0.000 0.232 211 L C 0.686 177.518 176.870 -0.064 0.000 1.150 211 L CA -0.059 54.710 54.840 -0.119 0.000 0.917 211 L CB -0.222 41.773 42.059 -0.107 0.000 1.104 211 L HN 0.147 nan 8.230 nan 0.000 0.445 212 S N 0.274 115.942 115.700 -0.052 0.000 3.706 212 S HA -0.159 4.732 4.470 0.702 0.000 0.363 212 S C 0.253 174.914 174.600 0.101 0.000 0.999 212 S CA 0.843 59.062 58.200 0.032 0.000 1.143 212 S CB -1.204 62.006 63.200 0.017 0.000 0.902 212 S HN 0.479 nan 8.310 nan 0.000 0.476 213 K N 0.651 121.104 120.400 0.089 0.000 2.106 213 K HA 0.540 5.281 4.320 0.702 0.000 0.246 213 K C 0.971 177.642 176.600 0.117 0.000 0.987 213 K CA -0.334 56.019 56.287 0.110 0.000 0.904 213 K CB 0.697 33.217 32.500 0.033 0.000 1.071 213 K HN 0.263 nan 8.250 nan 0.000 0.453 214 G N 1.347 110.146 108.800 -0.002 0.000 2.398 214 G HA2 0.227 4.608 3.960 0.702 0.000 0.246 214 G HA3 0.227 4.608 3.960 0.702 0.000 0.246 214 G C -0.774 173.911 174.900 -0.357 0.000 1.289 214 G CA 0.082 44.806 45.100 -0.625 0.000 0.869 214 G HN 0.588 nan 8.290 nan 0.000 0.543 215 Y N 0.626 120.642 120.300 -0.474 0.000 2.669 215 Y HA 0.768 5.739 4.550 0.700 0.000 0.335 215 Y C -0.245 175.468 175.900 -0.311 0.000 1.116 215 Y CA -1.557 56.358 58.100 -0.307 0.000 1.081 215 Y CB 1.488 39.803 38.460 -0.241 0.000 1.297 215 Y HN 0.632 nan 8.280 nan 0.000 0.484 216 N N -0.819 117.871 118.700 -0.016 0.000 3.439 216 N HA 0.315 5.476 4.740 0.702 0.000 0.343 216 N C -0.341 175.132 175.510 -0.062 0.000 1.597 216 N CA -0.997 51.984 53.050 -0.116 0.000 0.733 216 N CB 0.694 39.095 38.487 -0.143 0.000 1.973 216 N HN 0.625 nan 8.380 nan 0.000 0.646 217 K N -0.567 119.706 120.400 -0.212 0.000 2.360 217 K HA 0.052 4.793 4.320 0.702 0.000 0.201 217 K C 1.575 178.034 176.600 -0.234 0.000 1.046 217 K CA 1.185 57.211 56.287 -0.434 0.000 0.945 217 K CB -0.473 31.468 32.500 -0.933 0.000 0.750 217 K HN 0.554 nan 8.250 nan 0.000 0.464 218 A N 1.196 124.027 122.820 0.018 0.000 2.032 218 A HA -0.170 4.571 4.320 0.702 0.000 0.221 218 A C 2.308 180.010 177.584 0.195 0.000 1.165 218 A CA 1.838 54.009 52.037 0.224 0.000 0.645 218 A CB -0.896 18.215 19.000 0.186 0.000 0.807 218 A HN 0.242 nan 8.150 nan 0.000 0.453 219 V N -2.099 117.844 119.914 0.048 0.000 2.490 219 V HA -0.213 4.328 4.120 0.702 0.000 0.250 219 V C 1.748 177.891 176.094 0.082 0.000 1.061 219 V CA 2.389 64.697 62.300 0.013 0.000 1.064 219 V CB -0.846 30.861 31.823 -0.193 0.000 0.670 219 V HN 0.385 nan 8.190 nan 0.000 0.461 220 D N -0.090 120.253 120.400 -0.096 0.000 2.144 220 D HA -0.129 4.932 4.640 0.702 0.000 0.199 220 D C 1.814 178.138 176.300 0.040 0.000 0.984 220 D CA 1.819 55.668 54.000 -0.252 0.000 0.834 220 D CB -0.332 39.917 40.800 -0.918 0.000 0.955 220 D HN 0.745 nan 8.370 nan 0.000 0.465 221 W N 0.331 121.828 121.300 0.329 0.000 2.418 221 W HA -0.053 5.027 4.660 0.700 0.000 0.292 221 W C 2.390 179.126 176.519 0.360 0.000 1.213 221 W CA -0.325 57.249 57.345 0.382 0.000 1.283 221 W CB -0.438 29.216 29.460 0.324 0.000 1.119 221 W HN 0.046 nan 8.180 nan 0.000 0.542 222 W N 1.635 123.156 121.300 0.369 0.000 2.335 222 W HA -0.278 4.802 4.660 0.700 0.000 0.311 222 W C 2.095 178.776 176.519 0.271 0.000 1.213 222 W CA 2.672 60.173 57.345 0.259 0.000 1.274 222 W CB -0.958 28.593 29.460 0.152 0.000 1.148 222 W HN -0.081 nan 8.180 nan 0.000 0.498 223 A N 0.965 124.126 122.820 0.567 0.000 1.940 223 A HA -0.249 4.492 4.320 0.702 0.000 0.219 223 A C 2.000 179.874 177.584 0.483 0.000 1.176 223 A CA 1.945 54.314 52.037 0.554 0.000 0.631 223 A CB -1.230 18.089 19.000 0.532 0.000 0.814 223 A HN 0.366 nan 8.150 nan 0.000 0.446 224 L N 0.146 121.658 121.223 0.481 0.000 2.042 224 L HA -0.064 4.697 4.340 0.702 0.000 0.210 224 L C 2.404 179.440 176.870 0.277 0.000 1.076 224 L CA 2.290 57.386 54.840 0.427 0.000 0.749 224 L CB -1.059 41.339 42.059 0.564 0.000 0.893 224 L HN 0.312 nan 8.230 nan 0.000 0.432 225 G N -1.170 107.727 108.800 0.161 0.000 2.440 225 G HA2 -0.220 4.161 3.960 0.702 0.000 0.218 225 G HA3 -0.220 4.161 3.960 0.702 0.000 0.218 225 G C 1.522 176.396 174.900 -0.044 0.000 1.154 225 G CA 1.150 46.238 45.100 -0.020 0.000 0.767 225 G HN 0.345 nan 8.290 nan 0.000 0.552 226 V N 0.641 120.496 119.914 -0.099 0.000 2.343 226 V HA -0.127 4.414 4.120 0.702 0.000 0.247 226 V C 2.672 178.792 176.094 0.044 0.000 1.051 226 V CA 1.633 63.819 62.300 -0.191 0.000 1.036 226 V CB -0.505 31.011 31.823 -0.512 0.000 0.654 226 V HN 0.349 nan 8.190 nan 0.000 0.451 227 L N -0.091 121.329 121.223 0.329 0.000 2.017 227 L HA -0.139 4.623 4.340 0.702 0.000 0.208 227 L C 2.200 179.220 176.870 0.250 0.000 1.073 227 L CA 1.926 57.019 54.840 0.420 0.000 0.745 227 L CB -0.433 41.873 42.059 0.412 0.000 0.894 227 L HN 0.204 nan 8.230 nan 0.000 0.432 228 I N -1.765 118.916 120.570 0.184 0.000 2.179 228 I HA -0.345 4.247 4.170 0.702 0.000 0.242 228 I C 2.386 178.510 176.117 0.011 0.000 1.088 228 I CA 1.640 62.985 61.300 0.074 0.000 1.357 228 I CB -0.528 37.436 38.000 -0.060 0.000 1.051 228 I HN 0.337 nan 8.210 nan 0.000 0.409 229 Y N 1.669 121.933 120.300 -0.060 0.000 2.097 229 Y HA -0.340 4.630 4.550 0.699 0.000 0.282 229 Y C 2.618 178.532 175.900 0.024 0.000 1.152 229 Y CA 2.236 60.353 58.100 0.029 0.000 1.136 229 Y CB -0.356 38.111 38.460 0.011 0.000 0.975 229 Y HN 0.181 nan 8.280 nan 0.000 0.498 230 E N -0.468 119.904 120.200 0.286 0.000 2.077 230 E HA -0.239 4.532 4.350 0.702 0.000 0.193 230 E C 2.220 178.811 176.600 -0.015 0.000 0.989 230 E CA 1.586 58.080 56.400 0.157 0.000 0.800 230 E CB -0.223 29.594 29.700 0.195 0.000 0.746 230 E HN 0.542 nan 8.360 nan 0.000 0.452 231 M N 0.015 119.615 119.600 0.000 0.000 2.108 231 M HA -0.175 4.726 4.480 0.702 0.000 0.261 231 M C 2.383 178.608 176.300 -0.124 0.000 1.066 231 M CA 1.652 56.886 55.300 -0.110 0.000 1.107 231 M CB -0.132 32.571 32.600 0.172 0.000 1.356 231 M HN 0.211 nan 8.290 nan 0.000 0.406 232 A N -0.380 122.392 122.820 -0.080 0.000 1.935 232 A HA 0.200 4.941 4.320 0.702 0.000 0.214 232 A C 2.240 179.892 177.584 0.112 0.000 1.178 232 A CA 1.393 53.371 52.037 -0.097 0.000 0.640 232 A CB -0.524 18.157 19.000 -0.532 0.000 0.825 232 A HN 0.464 nan 8.150 nan 0.000 0.447 233 A N -2.145 120.691 122.820 0.027 0.000 1.984 233 A HA 0.414 5.155 4.320 0.702 0.000 0.214 233 A C 1.967 179.349 177.584 -0.337 0.000 1.173 233 A CA 1.420 53.326 52.037 -0.218 0.000 0.673 233 A CB -0.571 17.887 19.000 -0.904 0.000 0.830 233 A HN 1.777 nan 8.150 nan 0.000 0.453 234 G N -2.469 106.169 108.800 -0.270 0.000 2.175 234 G HA2 -0.244 4.137 3.960 0.702 0.000 0.244 234 G HA3 -0.244 4.137 3.960 0.702 0.000 0.244 234 G C 0.080 174.943 174.900 -0.061 0.000 0.982 234 G CA 0.683 45.672 45.100 -0.184 0.000 0.641 234 G HN 1.567 nan 8.290 nan 0.000 0.527 235 Y N -1.712 118.602 120.300 0.023 0.000 2.597 235 Y HA 0.822 5.794 4.550 0.704 0.000 0.340 235 Y C -2.898 173.111 175.900 0.182 0.000 1.097 235 Y CA -2.953 55.148 58.100 0.002 0.000 1.037 235 Y CB 0.744 39.136 38.460 -0.114 0.000 1.305 235 Y HN 0.075 nan 8.280 nan 0.000 0.463 236 P HA 0.227 nan 4.420 nan 0.000 0.276 236 P C -2.277 175.004 177.300 -0.031 0.000 1.252 236 P CA -1.896 61.290 63.100 0.143 0.000 0.802 236 P CB 1.382 33.139 31.700 0.094 0.000 1.035 237 P HA -0.028 nan 4.420 nan 0.000 0.221 237 P C -0.318 176.294 177.300 -1.147 0.000 1.150 237 P CA 1.401 63.568 63.100 -1.556 0.000 0.800 237 P CB 0.016 30.469 31.700 -2.078 0.000 0.787 238 F N 1.038 120.894 119.950 -0.156 0.000 2.577 238 F HA 0.442 5.389 4.527 0.700 0.000 0.344 238 F C -0.012 175.814 175.800 0.043 0.000 1.145 238 F CA -1.347 56.593 58.000 -0.099 0.000 0.996 238 F CB 0.884 39.846 39.000 -0.063 0.000 1.248 238 F HN -0.201 nan 8.300 nan 0.000 0.447 239 F N 0.836 120.822 119.950 0.060 0.000 2.626 239 F HA 1.025 5.974 4.527 0.702 0.000 0.311 239 F C -0.823 174.975 175.800 -0.002 0.000 1.088 239 F CA -1.476 56.543 58.000 0.031 0.000 0.949 239 F CB 1.512 40.530 39.000 0.029 0.000 1.322 239 F HN 0.637 nan 8.300 nan 0.000 0.461 240 A N 1.239 124.180 122.820 0.201 0.000 2.467 240 A HA 0.469 5.210 4.320 0.702 0.000 0.301 240 A C -0.653 177.003 177.584 0.120 0.000 1.126 240 A CA -0.448 51.635 52.037 0.077 0.000 0.632 240 A CB 0.502 19.477 19.000 -0.042 0.000 1.331 240 A HN 0.697 nan 8.150 nan 0.000 0.482 241 D N 0.077 120.512 120.400 0.059 0.000 2.249 241 D HA 0.078 5.140 4.640 0.702 0.000 0.205 241 D C -0.112 176.196 176.300 0.014 0.000 0.962 241 D CA 1.296 55.324 54.000 0.047 0.000 0.860 241 D CB 0.329 41.149 40.800 0.033 0.000 0.955 241 D HN 0.360 nan 8.370 nan 0.000 0.505 242 Q N -0.512 119.276 119.800 -0.019 0.000 2.365 242 Q HA 0.275 5.036 4.340 0.702 0.000 0.269 242 Q C -1.889 174.027 176.000 -0.139 0.000 1.061 242 Q CA -1.971 53.801 55.803 -0.053 0.000 0.816 242 Q CB 1.938 30.651 28.738 -0.042 0.000 1.325 242 Q HN -0.154 nan 8.270 nan 0.000 0.446 243 P HA -0.175 nan 4.420 nan 0.000 0.216 243 P C 1.369 178.164 177.300 -0.841 0.000 1.153 243 P CA 0.886 63.679 63.100 -0.513 0.000 0.858 243 P CB 0.229 31.718 31.700 -0.351 0.000 0.789 244 I N -0.205 120.141 120.570 -0.373 0.000 2.264 244 I HA -0.268 4.324 4.170 0.702 0.000 0.248 244 I C 2.039 178.066 176.117 -0.149 0.000 1.111 244 I CA 1.715 62.926 61.300 -0.148 0.000 1.382 244 I CB -0.990 37.020 38.000 0.017 0.000 1.060 244 I HN -0.037 nan 8.210 nan 0.000 0.418 245 Q N -0.087 119.622 119.800 -0.151 0.000 2.124 245 Q HA -0.155 4.606 4.340 0.702 0.000 0.202 245 Q C 2.320 178.244 176.000 -0.128 0.000 0.977 245 Q CA 1.927 57.666 55.803 -0.107 0.000 0.850 245 Q CB -0.195 28.492 28.738 -0.085 0.000 0.901 245 Q HN 0.554 nan 8.270 nan 0.000 0.429 246 I N -0.331 120.111 120.570 -0.213 0.000 2.252 246 I HA -0.267 4.324 4.170 0.702 0.000 0.245 246 I C 1.718 177.756 176.117 -0.131 0.000 1.102 246 I CA 1.043 62.244 61.300 -0.165 0.000 1.385 246 I CB -0.326 37.560 38.000 -0.191 0.000 1.064 246 I HN 0.179 nan 8.210 nan 0.000 0.414 247 Y N 1.337 121.599 120.300 -0.062 0.000 2.224 247 Y HA -0.213 4.758 4.550 0.700 0.000 0.289 247 Y C 2.503 178.322 175.900 -0.135 0.000 1.146 247 Y CA 0.787 58.819 58.100 -0.113 0.000 1.182 247 Y CB -1.132 37.274 38.460 -0.090 0.000 0.983 247 Y HN 0.243 nan 8.280 nan 0.000 0.524 248 E N 0.385 120.603 120.200 0.031 0.000 2.058 248 E HA -0.213 4.558 4.350 0.702 0.000 0.194 248 E C 2.065 178.629 176.600 -0.061 0.000 0.997 248 E CA 1.504 57.893 56.400 -0.018 0.000 0.801 248 E CB -0.180 29.507 29.700 -0.022 0.000 0.746 248 E HN 0.469 nan 8.360 nan 0.000 0.450 249 K N 0.406 120.764 120.400 -0.070 0.000 2.057 249 K HA -0.117 4.624 4.320 0.702 0.000 0.207 249 K C 2.155 178.588 176.600 -0.278 0.000 1.049 249 K CA 1.038 57.290 56.287 -0.057 0.000 0.931 249 K CB -0.110 32.430 32.500 0.066 0.000 0.714 249 K HN 0.125 nan 8.250 nan 0.000 0.440 250 I N 0.939 121.202 120.570 -0.512 0.000 2.226 250 I HA -0.255 4.336 4.170 0.702 0.000 0.245 250 I C 2.377 178.231 176.117 -0.438 0.000 1.100 250 I CA 1.104 61.877 61.300 -0.877 0.000 1.374 250 I CB -0.395 37.270 38.000 -0.557 0.000 1.057 250 I HN 0.031 nan 8.210 nan 0.000 0.413 251 V N -1.334 118.424 119.914 -0.258 0.000 2.453 251 V HA -0.171 4.371 4.120 0.702 0.000 0.247 251 V C 2.581 178.615 176.094 -0.101 0.000 1.048 251 V CA 1.647 63.842 62.300 -0.175 0.000 1.049 251 V CB -1.161 30.582 31.823 -0.132 0.000 0.672 251 V HN 0.536 nan 8.190 nan 0.000 0.457 252 S N 1.518 117.170 115.700 -0.080 0.000 2.423 252 S HA -0.013 4.878 4.470 0.702 0.000 0.238 252 S C 1.889 176.490 174.600 0.002 0.000 1.028 252 S CA 1.706 59.887 58.200 -0.031 0.000 1.000 252 S CB -1.153 62.035 63.200 -0.020 0.000 0.797 252 S HN 2.234 nan 8.310 nan 0.000 0.487 253 G N 0.557 109.374 108.800 0.029 0.000 2.165 253 G HA2 -0.193 4.188 3.960 0.702 0.000 0.226 253 G HA3 -0.193 4.188 3.960 0.702 0.000 0.226 253 G C -0.305 174.648 174.900 0.088 0.000 1.035 253 G CA 0.138 45.284 45.100 0.078 0.000 0.744 253 G HN 0.700 nan 8.290 nan 0.000 0.501 254 K N -0.515 119.951 120.400 0.110 0.000 2.541 254 K HA 0.687 5.428 4.320 0.702 0.000 0.250 254 K C -1.010 175.635 176.600 0.075 0.000 0.950 254 K CA -0.869 55.454 56.287 0.060 0.000 0.805 254 K CB 3.318 35.829 32.500 0.018 0.000 1.166 254 K HN 0.363 nan 8.250 nan 0.000 0.430 255 V N 2.979 122.830 119.914 -0.106 0.000 2.876 255 V HA 0.548 5.089 4.120 0.702 0.000 0.312 255 V C -1.353 174.405 176.094 -0.559 0.000 1.085 255 V CA -0.767 61.303 62.300 -0.384 0.000 0.945 255 V CB 2.012 33.505 31.823 -0.549 0.000 1.017 255 V HN 0.708 nan 8.190 nan 0.000 0.428 256 R N 4.258 124.421 120.500 -0.561 0.000 2.562 256 R HA 0.608 5.369 4.340 0.702 0.000 0.298 256 R C -1.737 174.248 176.300 -0.525 0.000 0.961 256 R CA -0.385 55.428 56.100 -0.478 0.000 0.881 256 R CB 2.018 32.178 30.300 -0.233 0.000 1.159 256 R HN 0.603 nan 8.270 nan 0.000 0.450 257 F N 2.271 122.131 119.950 -0.151 0.000 2.443 257 F HA 0.407 5.354 4.527 0.701 0.000 0.335 257 F C -1.630 173.811 175.800 -0.598 0.000 1.104 257 F CA -2.819 54.905 58.000 -0.460 0.000 1.013 257 F CB 0.704 39.505 39.000 -0.331 0.000 1.136 257 F HN 0.265 nan 8.300 nan 0.000 0.470 258 P HA 0.029 nan 4.420 nan 0.000 0.268 258 P C 0.690 177.687 177.300 -0.505 0.000 1.208 258 P CA 0.069 62.757 63.100 -0.688 0.000 0.777 258 P CB 0.629 31.656 31.700 -1.120 0.000 0.875 259 S N 1.212 116.771 115.700 -0.236 0.000 2.442 259 S HA -0.228 4.663 4.470 0.702 0.000 0.236 259 S C 1.497 176.085 174.600 -0.020 0.000 1.007 259 S CA 1.402 59.553 58.200 -0.083 0.000 0.965 259 S CB -1.314 61.882 63.200 -0.006 0.000 0.773 259 S HN 0.705 nan 8.310 nan 0.000 0.504 260 H N -0.984 118.118 119.070 0.053 0.000 2.547 260 H HA 0.355 5.331 4.556 0.701 0.000 0.272 260 H C -0.050 175.400 175.328 0.203 0.000 0.989 260 H CA -0.376 55.735 56.048 0.106 0.000 1.214 260 H CB -0.690 29.128 29.762 0.094 0.000 1.389 260 H HN 0.289 nan 8.280 nan 0.000 0.577 261 F N 3.134 122.915 119.950 -0.283 0.000 2.578 261 F HA 0.093 5.043 4.527 0.704 0.000 0.376 261 F C 1.020 176.738 175.800 -0.137 0.000 1.085 261 F CA -0.716 57.148 58.000 -0.226 0.000 1.260 261 F CB 0.220 39.002 39.000 -0.363 0.000 1.095 261 F HN 0.299 nan 8.300 nan 0.000 0.573 262 S N 1.639 117.348 115.700 0.015 0.000 2.576 262 S HA 0.056 4.947 4.470 0.702 0.000 0.272 262 S C 1.287 175.858 174.600 -0.048 0.000 1.352 262 S CA -0.298 57.908 58.200 0.009 0.000 1.021 262 S CB 0.884 64.116 63.200 0.054 0.000 0.887 262 S HN 0.574 nan 8.310 nan 0.000 0.542 263 S N 1.457 117.145 115.700 -0.020 0.000 2.359 263 S HA -0.146 4.745 4.470 0.702 0.000 0.224 263 S C 1.424 175.993 174.600 -0.051 0.000 1.035 263 S CA 1.674 59.850 58.200 -0.039 0.000 1.018 263 S CB -0.733 62.462 63.200 -0.007 0.000 0.876 263 S HN 0.823 nan 8.310 nan 0.000 0.448 264 D N 1.069 121.482 120.400 0.022 0.000 2.104 264 D HA -0.082 4.979 4.640 0.702 0.000 0.194 264 D C 1.901 178.169 176.300 -0.053 0.000 0.994 264 D CA 0.631 54.703 54.000 0.119 0.000 0.830 264 D CB -0.545 40.412 40.800 0.261 0.000 0.959 264 D HN 0.186 nan 8.370 nan 0.000 0.452 265 L N 1.375 122.415 121.223 -0.306 0.000 2.012 265 L HA -0.171 4.591 4.340 0.702 0.000 0.210 265 L C 1.903 178.334 176.870 -0.732 0.000 1.073 265 L CA 1.848 56.157 54.840 -0.886 0.000 0.748 265 L CB -0.506 40.985 42.059 -0.946 0.000 0.891 265 L HN -0.095 nan 8.230 nan 0.000 0.431 266 K N -0.705 119.331 120.400 -0.607 0.000 2.063 266 K HA -0.245 4.496 4.320 0.702 0.000 0.208 266 K C 1.884 178.127 176.600 -0.595 0.000 1.048 266 K CA 1.828 57.577 56.287 -0.896 0.000 0.928 266 K CB -0.326 31.722 32.500 -0.753 0.000 0.713 266 K HN 0.467 nan 8.250 nan 0.000 0.442 267 D N 0.614 120.823 120.400 -0.319 0.000 2.117 267 D HA -0.148 4.913 4.640 0.702 0.000 0.198 267 D C 1.828 177.958 176.300 -0.284 0.000 0.982 267 D CA 0.471 54.373 54.000 -0.164 0.000 0.828 267 D CB 0.075 40.899 40.800 0.040 0.000 0.967 267 D HN -0.014 nan 8.370 nan 0.000 0.464 268 L N 0.320 121.245 121.223 -0.496 0.000 2.012 268 L HA -0.106 4.655 4.340 0.702 0.000 0.210 268 L C 2.026 178.602 176.870 -0.491 0.000 1.073 268 L CA 1.643 56.013 54.840 -0.783 0.000 0.748 268 L CB -0.617 40.922 42.059 -0.867 0.000 0.891 268 L HN 0.213 nan 8.230 nan 0.000 0.431 269 L N -1.056 119.914 121.223 -0.422 0.000 2.093 269 L HA -0.158 4.603 4.340 0.702 0.000 0.208 269 L C 2.761 179.582 176.870 -0.081 0.000 1.085 269 L CA 1.044 55.758 54.840 -0.210 0.000 0.755 269 L CB -0.496 41.507 42.059 -0.093 0.000 0.904 269 L HN 0.244 nan 8.230 nan 0.000 0.435 270 R N 0.186 120.640 120.500 -0.076 0.000 2.105 270 R HA -0.165 4.597 4.340 0.702 0.000 0.239 270 R C 1.846 178.090 176.300 -0.094 0.000 1.135 270 R CA 1.812 57.920 56.100 0.012 0.000 0.967 270 R CB -0.431 29.880 30.300 0.018 0.000 0.861 270 R HN 0.464 nan 8.270 nan 0.000 0.442 271 N N 0.006 118.538 118.700 -0.280 0.000 2.376 271 N HA -0.004 5.158 4.740 0.702 0.000 0.177 271 N C 1.573 176.960 175.510 -0.206 0.000 1.024 271 N CA 0.489 53.279 53.050 -0.433 0.000 0.893 271 N CB 0.176 37.887 38.487 -1.293 0.000 0.980 271 N HN 0.102 nan 8.380 nan 0.000 0.439 272 L N -0.025 121.111 121.223 -0.145 0.000 2.102 272 L HA 0.083 4.845 4.340 0.702 0.000 0.202 272 L C 0.559 177.409 176.870 -0.033 0.000 1.076 272 L CA 0.622 55.474 54.840 0.020 0.000 0.761 272 L CB -0.062 42.015 42.059 0.030 0.000 0.921 272 L HN 0.127 nan 8.230 nan 0.000 0.444 273 L N 1.155 122.247 121.223 -0.218 0.000 2.727 273 L HA 0.112 4.873 4.340 0.702 0.000 0.237 273 L C -0.080 176.781 176.870 -0.015 0.000 1.370 273 L CA -0.230 54.267 54.840 -0.571 0.000 1.248 273 L CB -0.369 41.338 42.059 -0.587 0.000 1.556 273 L HN 0.167 nan 8.230 nan 0.000 0.420 274 Q N 0.330 120.295 119.800 0.274 0.000 2.347 274 Q HA 0.178 4.939 4.340 0.702 0.000 0.262 274 Q C 0.724 176.983 176.000 0.432 0.000 0.980 274 Q CA -0.413 55.574 55.803 0.306 0.000 0.867 274 Q CB 1.856 30.708 28.738 0.189 0.000 1.242 274 Q HN 0.252 nan 8.270 nan 0.000 0.453 275 V N 0.629 120.757 119.914 0.356 0.000 2.594 275 V HA -0.017 4.524 4.120 0.702 0.000 0.253 275 V C 0.673 176.828 176.094 0.102 0.000 1.069 275 V CA 1.479 63.883 62.300 0.173 0.000 1.082 275 V CB -0.321 31.551 31.823 0.081 0.000 0.680 275 V HN 0.748 nan 8.190 nan 0.000 0.469 276 D N 0.435 120.907 120.400 0.120 0.000 2.344 276 D HA 0.182 5.243 4.640 0.702 0.000 0.253 276 D C 1.037 177.403 176.300 0.109 0.000 1.255 276 D CA 0.120 54.175 54.000 0.091 0.000 0.894 276 D CB 1.055 41.906 40.800 0.085 0.000 1.067 276 D HN 0.362 nan 8.370 nan 0.000 0.492 277 L N 2.879 124.153 121.223 0.085 0.000 2.265 277 L HA -0.169 4.592 4.340 0.702 0.000 0.215 277 L C 2.458 179.384 176.870 0.093 0.000 1.117 277 L CA 1.393 56.291 54.840 0.095 0.000 0.782 277 L CB -0.370 41.726 42.059 0.061 0.000 0.914 277 L HN 0.502 nan 8.230 nan 0.000 0.441 278 T N -3.969 110.632 114.554 0.078 0.000 3.035 278 T HA -0.101 4.670 4.350 0.702 0.000 0.268 278 T C 1.647 176.404 174.700 0.094 0.000 1.109 278 T CA 0.720 62.862 62.100 0.071 0.000 1.119 278 T CB 0.008 68.908 68.868 0.055 0.000 0.900 278 T HN 0.308 nan 8.240 nan 0.000 0.503 279 K N -0.060 120.412 120.400 0.120 0.000 2.367 279 K HA 0.254 4.995 4.320 0.702 0.000 0.195 279 K C 1.009 177.743 176.600 0.224 0.000 1.060 279 K CA -0.409 55.972 56.287 0.156 0.000 1.022 279 K CB 0.504 33.082 32.500 0.131 0.000 0.894 279 K HN 0.177 nan 8.250 nan 0.000 0.540 280 R N 1.635 122.265 120.500 0.216 0.000 2.421 280 R HA 0.018 4.779 4.340 0.702 0.000 0.305 280 R C -0.693 175.802 176.300 0.326 0.000 1.039 280 R CA -0.246 56.016 56.100 0.270 0.000 1.003 280 R CB 0.136 30.605 30.300 0.283 0.000 0.959 280 R HN -0.198 nan 8.270 nan 0.000 0.427 281 F N 3.011 122.988 119.950 0.046 0.000 2.602 281 F HA 0.084 5.030 4.527 0.699 0.000 0.367 281 F C 1.792 177.478 175.800 -0.191 0.000 1.126 281 F CA 1.568 59.538 58.000 -0.051 0.000 1.321 281 F CB 0.788 39.763 39.000 -0.041 0.000 1.094 281 F HN 0.882 nan 8.300 nan 0.000 0.594 282 G N 2.672 111.267 108.800 -0.342 0.000 2.299 282 G HA2 -0.380 4.001 3.960 0.702 0.000 0.237 282 G HA3 -0.380 4.001 3.960 0.702 0.000 0.237 282 G C 1.024 175.784 174.900 -0.234 0.000 1.027 282 G CA 0.439 45.062 45.100 -0.795 0.000 0.619 282 G HN 0.639 nan 8.290 nan 0.000 0.513 283 N N 0.359 119.054 118.700 -0.009 0.000 2.203 283 N HA 0.393 5.555 4.740 0.702 0.000 0.207 283 N C 0.986 176.513 175.510 0.028 0.000 1.130 283 N CA -0.022 53.077 53.050 0.081 0.000 0.861 283 N CB -0.014 38.565 38.487 0.153 0.000 1.005 283 N HN 0.563 nan 8.380 nan 0.000 0.507 284 L N -0.127 121.078 121.223 -0.029 0.000 2.569 284 L HA 0.286 5.047 4.340 0.702 0.000 0.247 284 L C 1.840 178.679 176.870 -0.052 0.000 1.135 284 L CA -0.681 54.139 54.840 -0.034 0.000 0.812 284 L CB 0.333 42.352 42.059 -0.066 0.000 1.431 284 L HN -0.031 nan 8.230 nan 0.000 0.499 285 K N 0.465 120.838 120.400 -0.045 0.000 2.063 285 K HA -0.226 4.515 4.320 0.702 0.000 0.208 285 K C 1.515 178.075 176.600 -0.067 0.000 1.048 285 K CA 2.130 58.390 56.287 -0.044 0.000 0.928 285 K CB -0.060 32.420 32.500 -0.033 0.000 0.713 285 K HN 0.517 nan 8.250 nan 0.000 0.442 286 N N -0.253 118.386 118.700 -0.102 0.000 2.494 286 N HA -0.025 5.137 4.740 0.702 0.000 0.182 286 N C 0.600 176.015 175.510 -0.158 0.000 1.076 286 N CA 1.057 54.030 53.050 -0.129 0.000 0.908 286 N CB 0.284 38.674 38.487 -0.161 0.000 0.967 286 N HN 0.458 nan 8.380 nan 0.000 0.449 287 G N -0.218 108.484 108.800 -0.163 0.000 2.527 287 G HA2 -0.346 4.035 3.960 0.702 0.000 0.268 287 G HA3 -0.346 4.035 3.960 0.702 0.000 0.268 287 G C 0.836 175.563 174.900 -0.289 0.000 1.175 287 G CA 0.157 45.159 45.100 -0.162 0.000 0.962 287 G HN 0.456 nan 8.290 nan 0.000 0.560 288 V N 1.771 121.525 119.914 -0.266 0.000 2.759 288 V HA -0.080 4.461 4.120 0.702 0.000 0.256 288 V C 2.466 178.330 176.094 -0.383 0.000 1.080 288 V CA 2.715 64.772 62.300 -0.405 0.000 1.101 288 V CB -0.669 31.012 31.823 -0.237 0.000 0.698 288 V HN 0.619 nan 8.190 nan 0.000 0.477 289 N N 0.519 119.040 118.700 -0.299 0.000 2.309 289 N HA -0.134 5.027 4.740 0.702 0.000 0.182 289 N C 1.370 176.732 175.510 -0.246 0.000 1.018 289 N CA 1.514 54.406 53.050 -0.263 0.000 0.876 289 N CB -0.327 38.046 38.487 -0.190 0.000 0.972 289 N HN 0.535 nan 8.380 nan 0.000 0.434 290 D N 0.966 121.149 120.400 -0.362 0.000 2.182 290 D HA -0.065 4.996 4.640 0.702 0.000 0.201 290 D C 2.019 178.136 176.300 -0.305 0.000 0.986 290 D CA 0.587 54.253 54.000 -0.556 0.000 0.847 290 D CB -0.019 40.097 40.800 -1.141 0.000 0.942 290 D HN 0.352 nan 8.370 nan 0.000 0.467 291 I N 0.486 120.937 120.570 -0.198 0.000 2.235 291 I HA -0.151 4.440 4.170 0.702 0.000 0.241 291 I C 2.275 178.497 176.117 0.176 0.000 1.085 291 I CA 0.701 62.067 61.300 0.111 0.000 1.378 291 I CB -0.083 37.867 38.000 -0.084 0.000 1.076 291 I HN -0.157 nan 8.210 nan 0.000 0.415 292 K N 0.845 121.144 120.400 -0.169 0.000 2.103 292 K HA -0.128 4.613 4.320 0.702 0.000 0.207 292 K C 1.081 177.832 176.600 0.252 0.000 1.048 292 K CA 1.228 57.361 56.287 -0.257 0.000 0.930 292 K CB -0.238 31.742 32.500 -0.866 0.000 0.716 292 K HN 0.299 nan 8.250 nan 0.000 0.444 293 N N 0.370 119.167 118.700 0.162 0.000 2.268 293 N HA -0.056 5.105 4.740 0.702 0.000 0.204 293 N C -0.007 175.671 175.510 0.281 0.000 1.124 293 N CA 0.155 53.329 53.050 0.207 0.000 0.838 293 N CB -0.005 38.527 38.487 0.075 0.000 0.994 293 N HN 0.247 nan 8.380 nan 0.000 0.489 294 H N 1.583 120.864 119.070 0.351 0.000 2.690 294 H HA 0.080 5.058 4.556 0.702 0.000 0.365 294 H C 0.876 176.404 175.328 0.333 0.000 1.142 294 H CA 0.604 56.881 56.048 0.381 0.000 1.417 294 H CB 1.288 31.354 29.762 0.506 0.000 1.446 294 H HN -0.063 nan 8.280 nan 0.000 0.599 295 K N 2.743 123.057 120.400 -0.144 0.000 2.074 295 K HA -0.228 4.513 4.320 0.702 0.000 0.209 295 K C 1.965 178.695 176.600 0.217 0.000 1.048 295 K CA 1.778 58.077 56.287 0.019 0.000 0.926 295 K CB -0.181 32.256 32.500 -0.105 0.000 0.713 295 K HN 0.610 nan 8.250 nan 0.000 0.444 296 W N 0.476 121.923 121.300 0.245 0.000 2.331 296 W HA -0.169 4.908 4.660 0.695 0.000 0.291 296 W C 0.909 177.344 176.519 -0.141 0.000 1.214 296 W CA 1.327 58.673 57.345 0.001 0.000 1.228 296 W CB -0.092 29.288 29.460 -0.134 0.000 1.135 296 W HN -0.044 nan 8.180 nan 0.000 0.537 297 F N -0.091 119.996 119.950 0.229 0.000 2.645 297 F HA 0.287 5.234 4.527 0.700 0.000 0.300 297 F C 2.032 177.821 175.800 -0.017 0.000 1.115 297 F CA 0.379 58.396 58.000 0.028 0.000 1.355 297 F CB -0.985 38.220 39.000 0.341 0.000 1.026 297 F HN -0.073 nan 8.300 nan 0.000 0.536 298 A N 0.014 122.904 122.820 0.116 0.000 1.940 298 A HA -0.226 4.515 4.320 0.702 0.000 0.219 298 A C 2.332 179.911 177.584 -0.008 0.000 1.176 298 A CA 2.351 54.431 52.037 0.072 0.000 0.631 298 A CB -1.164 17.855 19.000 0.033 0.000 0.814 298 A HN 0.382 nan 8.150 nan 0.000 0.446 299 T N -3.356 111.142 114.554 -0.093 0.000 3.113 299 T HA 0.086 4.857 4.350 0.702 0.000 0.256 299 T C 0.635 175.234 174.700 -0.170 0.000 1.131 299 T CA 0.841 62.864 62.100 -0.128 0.000 1.074 299 T CB -0.629 68.138 68.868 -0.169 0.000 0.944 299 T HN 0.211 nan 8.240 nan 0.000 0.516 300 T N 3.611 118.032 114.554 -0.221 0.000 2.779 300 T HA 0.201 4.972 4.350 0.702 0.000 0.296 300 T C -0.410 174.034 174.700 -0.428 0.000 0.938 300 T CA -0.367 61.478 62.100 -0.424 0.000 1.119 300 T CB 0.807 69.209 68.868 -0.777 0.000 0.891 300 T HN 0.226 nan 8.240 nan 0.000 0.526 301 D N 2.470 122.697 120.400 -0.287 0.000 2.441 301 D HA 0.134 5.195 4.640 0.702 0.000 0.221 301 D C 0.299 176.533 176.300 -0.111 0.000 1.156 301 D CA -0.761 53.160 54.000 -0.131 0.000 0.896 301 D CB 0.330 41.103 40.800 -0.045 0.000 1.028 301 D HN 0.596 nan 8.370 nan 0.000 0.509 302 W N 3.217 124.536 121.300 0.032 0.000 2.363 302 W HA -0.071 4.999 4.660 0.684 0.000 0.296 302 W C 2.131 178.692 176.519 0.069 0.000 1.212 302 W CA 0.156 57.523 57.345 0.035 0.000 1.260 302 W CB -0.181 29.279 29.460 -0.001 0.000 1.131 302 W HN 0.445 nan 8.180 nan 0.000 0.530 303 I N -0.052 120.666 120.570 0.246 0.000 2.252 303 I HA -0.245 4.346 4.170 0.702 0.000 0.245 303 I C 2.575 178.793 176.117 0.169 0.000 1.102 303 I CA 1.220 62.625 61.300 0.174 0.000 1.385 303 I CB -1.007 37.053 38.000 0.100 0.000 1.064 303 I HN -0.046 nan 8.210 nan 0.000 0.414 304 A N 1.120 124.010 122.820 0.117 0.000 1.933 304 A HA -0.164 4.577 4.320 0.702 0.000 0.218 304 A C 2.280 179.947 177.584 0.139 0.000 1.175 304 A CA 1.464 53.556 52.037 0.092 0.000 0.628 304 A CB -0.707 18.326 19.000 0.055 0.000 0.814 304 A HN 0.350 nan 8.150 nan 0.000 0.444 305 I N -2.124 118.551 120.570 0.175 0.000 2.163 305 I HA -0.241 4.350 4.170 0.702 0.000 0.240 305 I C 2.427 178.766 176.117 0.371 0.000 1.081 305 I CA 1.684 63.143 61.300 0.266 0.000 1.353 305 I CB -0.402 37.671 38.000 0.122 0.000 1.054 305 I HN 0.542 nan 8.210 nan 0.000 0.407 306 Y N 1.735 122.168 120.300 0.220 0.000 2.151 306 Y HA -0.325 4.648 4.550 0.706 0.000 0.284 306 Y C 2.447 178.272 175.900 -0.126 0.000 1.166 306 Y CA 1.784 59.922 58.100 0.064 0.000 1.163 306 Y CB -0.370 38.052 38.460 -0.062 0.000 0.974 306 Y HN 0.208 nan 8.280 nan 0.000 0.511 307 Q N 0.244 119.972 119.800 -0.119 0.000 2.436 307 Q HA -0.043 4.718 4.340 0.702 0.000 0.209 307 Q C 0.039 175.882 176.000 -0.262 0.000 0.965 307 Q CA 0.845 56.505 55.803 -0.238 0.000 0.910 307 Q CB 0.020 28.727 28.738 -0.052 0.000 0.980 307 Q HN 0.470 nan 8.270 nan 0.000 0.491 308 R N -0.232 120.139 120.500 -0.215 0.000 3.531 308 R HA -0.154 4.607 4.340 0.702 0.000 0.280 308 R C 0.186 176.411 176.300 -0.126 0.000 1.130 308 R CA 0.397 56.256 56.100 -0.402 0.000 0.757 308 R CB -1.094 28.771 30.300 -0.724 0.000 1.218 308 R HN 0.048 nan 8.270 nan 0.000 0.454 309 K N -0.063 120.354 120.400 0.028 0.000 2.361 309 K HA 0.160 4.901 4.320 0.702 0.000 0.194 309 K C 0.732 177.392 176.600 0.102 0.000 1.032 309 K CA 0.353 56.665 56.287 0.041 0.000 1.048 309 K CB 0.691 33.199 32.500 0.013 0.000 0.842 309 K HN 0.066 nan 8.250 nan 0.000 0.526 310 V N 2.594 122.637 119.914 0.215 0.000 2.614 310 V HA 0.027 4.568 4.120 0.702 0.000 0.291 310 V C 0.464 176.631 176.094 0.123 0.000 1.049 310 V CA -0.563 61.834 62.300 0.161 0.000 1.038 310 V CB 1.059 33.008 31.823 0.210 0.000 0.980 310 V HN 0.131 nan 8.190 nan 0.000 0.481 311 E N 3.461 123.620 120.200 -0.069 0.000 2.290 311 E HA 0.446 5.217 4.350 0.702 0.000 0.277 311 E C 0.151 176.475 176.600 -0.460 0.000 1.035 311 E CA -0.016 56.281 56.400 -0.171 0.000 0.873 311 E CB 0.967 30.563 29.700 -0.174 0.000 1.029 311 E HN 0.865 nan 8.360 nan 0.000 0.419 312 A N 6.168 128.663 122.820 -0.542 0.000 2.425 312 A HA 0.275 5.017 4.320 0.702 0.000 0.249 312 A C -1.494 175.590 177.584 -0.834 0.000 1.084 312 A CA -0.921 50.483 52.037 -1.056 0.000 0.781 312 A CB 0.104 18.722 19.000 -0.636 0.000 1.019 312 A HN 0.746 nan 8.150 nan 0.000 0.490 313 P HA 0.040 nan 4.420 nan 0.000 0.233 313 P C -0.286 176.664 177.300 -0.583 0.000 1.167 313 P CA 0.922 63.556 63.100 -0.778 0.000 0.770 313 P CB 0.030 31.149 31.700 -0.970 0.000 0.837 314 F N 0.465 120.000 119.950 -0.693 0.000 2.585 314 F HA 0.500 5.441 4.527 0.690 0.000 0.319 314 F C -1.343 174.296 175.800 -0.269 0.000 1.165 314 F CA -1.230 56.523 58.000 -0.412 0.000 0.949 314 F CB 1.252 40.044 39.000 -0.345 0.000 1.218 314 F HN -0.379 nan 8.300 nan 0.000 0.453 315 I N 7.788 127.882 120.570 -0.795 0.000 2.406 315 I HA 0.434 5.025 4.170 0.702 0.000 0.290 315 I C -2.156 173.479 176.117 -0.803 0.000 0.999 315 I CA -1.960 58.993 61.300 -0.579 0.000 1.124 315 I CB 1.887 39.686 38.000 -0.335 0.000 1.289 315 I HN 0.454 nan 8.210 nan 0.000 0.441 316 P HA 0.236 nan 4.420 nan 0.000 0.276 316 P C -1.092 176.146 177.300 -0.103 0.000 1.261 316 P CA -0.794 62.123 63.100 -0.305 0.000 0.800 316 P CB 0.515 32.223 31.700 0.012 0.000 1.066 317 K N 0.757 121.165 120.400 0.014 0.000 2.412 317 K HA 0.169 4.910 4.320 0.702 0.000 0.284 317 K C -0.668 176.033 176.600 0.168 0.000 1.046 317 K CA 0.432 56.763 56.287 0.073 0.000 0.999 317 K CB -0.221 32.328 32.500 0.082 0.000 0.941 317 K HN 0.433 nan 8.250 nan 0.000 0.474 318 F N 3.559 123.511 119.950 0.002 0.000 2.646 318 F HA 0.212 5.163 4.527 0.707 0.000 0.364 318 F C 0.380 176.197 175.800 0.028 0.000 1.137 318 F CA -0.562 57.452 58.000 0.024 0.000 1.085 318 F CB 0.794 39.800 39.000 0.011 0.000 1.331 318 F HN 0.400 nan 8.300 nan 0.000 0.472 319 K N 3.282 123.488 120.400 -0.324 0.000 2.400 319 K HA 0.473 5.214 4.320 0.702 0.000 0.194 319 K C 0.706 177.084 176.600 -0.370 0.000 1.033 319 K CA 0.416 56.561 56.287 -0.237 0.000 1.021 319 K CB 0.448 32.869 32.500 -0.130 0.000 0.808 319 K HN 0.759 nan 8.250 nan 0.000 0.505 320 G N 1.305 109.592 108.800 -0.855 0.000 2.341 320 G HA2 0.026 4.407 3.960 0.702 0.000 0.293 320 G HA3 0.026 4.407 3.960 0.702 0.000 0.293 320 G C -3.199 171.298 174.900 -0.672 0.000 1.298 320 G CA -1.177 43.551 45.100 -0.619 0.000 0.868 320 G HN -0.237 nan 8.290 nan 0.000 0.540 321 P HA 0.407 nan 4.420 nan 0.000 0.275 321 P C 0.908 178.120 177.300 -0.145 0.000 1.227 321 P CA 1.448 64.586 63.100 0.063 0.000 0.781 321 P CB 1.101 32.946 31.700 0.242 0.000 0.906 322 G N 1.720 110.293 108.800 -0.379 0.000 2.160 322 G HA2 -0.245 4.136 3.960 0.702 0.000 0.251 322 G HA3 -0.245 4.136 3.960 0.702 0.000 0.251 322 G C -0.008 174.761 174.900 -0.218 0.000 1.008 322 G CA 0.275 44.955 45.100 -0.701 0.000 0.724 322 G HN 0.728 nan 8.290 nan 0.000 0.514 323 D N 0.152 120.514 120.400 -0.064 0.000 2.351 323 D HA 0.509 5.570 4.640 0.702 0.000 0.251 323 D C 1.592 178.014 176.300 0.202 0.000 1.137 323 D CA 0.698 54.696 54.000 -0.004 0.000 0.879 323 D CB 0.719 41.441 40.800 -0.130 0.000 1.181 323 D HN 0.289 nan 8.370 nan 0.000 0.448 324 T N -0.791 113.876 114.554 0.188 0.000 3.132 324 T HA 0.064 4.835 4.350 0.702 0.000 0.274 324 T C 1.512 176.419 174.700 0.345 0.000 1.011 324 T CA 0.184 62.486 62.100 0.337 0.000 0.899 324 T CB -0.318 68.659 68.868 0.183 0.000 1.089 324 T HN 0.273 nan 8.240 nan 0.000 0.543 325 S N 2.164 117.997 115.700 0.221 0.000 2.442 325 S HA -0.086 4.805 4.470 0.702 0.000 0.236 325 S C 1.565 176.257 174.600 0.153 0.000 1.007 325 S CA 0.463 58.757 58.200 0.157 0.000 0.965 325 S CB -0.594 62.665 63.200 0.098 0.000 0.773 325 S HN 0.477 nan 8.310 nan 0.000 0.504 326 N N 0.500 119.303 118.700 0.172 0.000 2.398 326 N HA 0.271 5.432 4.740 0.702 0.000 0.188 326 N C -0.823 174.565 175.510 -0.203 0.000 1.122 326 N CA 0.260 53.312 53.050 0.004 0.000 0.866 326 N CB -0.015 38.477 38.487 0.008 0.000 0.970 326 N HN 0.426 nan 8.380 nan 0.000 0.462 327 F N 0.580 120.624 119.950 0.156 0.000 2.507 327 F HA 0.303 5.244 4.527 0.691 0.000 0.327 327 F C 1.016 176.899 175.800 0.138 0.000 1.068 327 F CA -1.052 57.056 58.000 0.181 0.000 0.965 327 F CB 1.130 40.274 39.000 0.240 0.000 1.192 327 F HN -0.246 nan 8.300 nan 0.000 0.476 328 D N 0.714 121.309 120.400 0.325 0.000 2.371 328 D HA 0.087 5.149 4.640 0.702 0.000 0.242 328 D C -0.824 175.481 176.300 0.008 0.000 1.218 328 D CA 0.150 54.192 54.000 0.069 0.000 0.945 328 D CB 0.724 41.457 40.800 -0.112 0.000 1.137 328 D HN 0.389 nan 8.370 nan 0.000 0.464 329 D N 0.234 120.529 120.400 -0.175 0.000 2.177 329 D HA 0.287 5.349 4.640 0.702 0.000 0.247 329 D C -0.566 175.513 176.300 -0.369 0.000 1.063 329 D CA 0.045 53.976 54.000 -0.115 0.000 0.867 329 D CB 0.816 41.590 40.800 -0.043 0.000 1.168 329 D HN 0.226 nan 8.370 nan 0.000 0.445 330 Y N -0.122 120.206 120.300 0.047 0.000 2.512 330 Y HA 0.148 5.119 4.550 0.701 0.000 0.348 330 Y C 0.560 176.474 175.900 0.024 0.000 0.990 330 Y CA -1.205 56.915 58.100 0.033 0.000 1.033 330 Y CB 1.368 39.845 38.460 0.028 0.000 1.259 330 Y HN 0.257 nan 8.280 nan 0.000 0.461 331 E N 1.816 122.113 120.200 0.162 0.000 2.376 331 E HA 0.102 4.874 4.350 0.702 0.000 0.266 331 E C -0.948 175.709 176.600 0.096 0.000 1.009 331 E CA -0.515 55.944 56.400 0.098 0.000 0.902 331 E CB 0.708 30.449 29.700 0.068 0.000 0.972 331 E HN 0.370 nan 8.360 nan 0.000 0.439 332 E N 3.480 123.722 120.200 0.071 0.000 2.289 332 E HA 0.188 4.959 4.350 0.702 0.000 0.278 332 E C -0.504 176.121 176.600 0.042 0.000 1.032 332 E CA -0.096 56.338 56.400 0.056 0.000 0.854 332 E CB 1.182 30.911 29.700 0.049 0.000 1.046 332 E HN 0.554 nan 8.360 nan 0.000 0.409 333 E N 1.275 121.495 120.200 0.034 0.000 2.312 333 E HA 0.154 4.925 4.350 0.702 0.000 0.267 333 E C -0.496 176.120 176.600 0.025 0.000 0.894 333 E CA -0.860 55.556 56.400 0.027 0.000 0.773 333 E CB 1.736 31.449 29.700 0.022 0.000 1.241 333 E HN 0.430 nan 8.360 nan 0.000 0.432 334 E N 1.927 122.143 120.200 0.026 0.000 2.437 334 E HA 0.004 4.775 4.350 0.702 0.000 0.263 334 E C -0.419 176.199 176.600 0.031 0.000 1.030 334 E CA 0.194 56.612 56.400 0.030 0.000 0.934 334 E CB 0.516 30.233 29.700 0.028 0.000 0.943 334 E HN 0.380 nan 8.360 nan 0.000 0.444 335 I N 2.803 123.400 120.570 0.045 0.000 2.276 335 I HA 0.182 4.773 4.170 0.702 0.000 0.290 335 I C 0.578 176.731 176.117 0.060 0.000 1.109 335 I CA -0.358 60.978 61.300 0.060 0.000 1.229 335 I CB 0.268 38.331 38.000 0.104 0.000 1.452 335 I HN 0.395 nan 8.210 nan 0.000 0.497 336 R N 4.796 125.320 120.500 0.039 0.000 2.357 336 R HA 0.645 5.406 4.340 0.702 0.000 0.296 336 R C -0.717 175.607 176.300 0.041 0.000 1.052 336 R CA -0.341 55.781 56.100 0.037 0.000 0.988 336 R CB 1.426 31.740 30.300 0.023 0.000 1.025 336 R HN 0.352 nan 8.270 nan 0.000 0.469 340 N N 3.505 122.219 118.700 0.023 0.000 2.362 340 N HA 0.288 5.449 4.740 0.702 0.000 0.298 340 N C -0.899 174.625 175.510 0.024 0.000 1.048 340 N CA -0.334 52.729 53.050 0.023 0.000 0.858 340 N CB 2.366 40.864 38.487 0.018 0.000 1.218 340 N HN 0.294 nan 8.380 nan 0.000 0.488 341 E N 1.867 122.084 120.200 0.028 0.000 2.366 341 E HA -0.010 4.761 4.350 0.702 0.000 0.266 341 E C -0.638 175.979 176.600 0.028 0.000 1.015 341 E CA -0.095 56.324 56.400 0.031 0.000 0.906 341 E CB 0.447 30.170 29.700 0.039 0.000 0.979 341 E HN 0.141 nan 8.360 nan 0.000 0.443 342 K N 3.111 123.525 120.400 0.024 0.000 2.159 342 K HA 0.226 4.967 4.320 0.702 0.000 0.266 342 K C -0.116 176.523 176.600 0.065 0.000 0.975 342 K CA -0.622 55.682 56.287 0.030 0.000 0.865 342 K CB 1.278 33.784 32.500 0.010 0.000 1.087 342 K HN 0.748 nan 8.250 nan 0.000 0.446 343 C N 1.927 121.276 119.300 0.082 0.000 4.350 343 C HA -0.128 4.753 4.460 0.702 0.000 0.302 343 C C 1.912 177.003 174.990 0.169 0.000 1.390 343 C CA 0.600 59.701 59.018 0.138 0.000 2.016 343 C CB -2.399 25.514 27.740 0.289 0.000 1.271 343 C HN 1.070 nan 8.230 nan 0.000 0.760 344 G N 0.584 109.440 108.800 0.094 0.000 2.421 344 G HA2 -0.204 4.177 3.960 0.702 0.000 0.216 344 G HA3 -0.204 4.177 3.960 0.702 0.000 0.216 344 G C 1.502 176.443 174.900 0.068 0.000 1.171 344 G CA 1.218 46.372 45.100 0.089 0.000 0.775 344 G HN 0.720 nan 8.290 nan 0.000 0.543 345 K N 0.207 120.618 120.400 0.019 0.000 2.097 345 K HA -0.029 4.712 4.320 0.702 0.000 0.205 345 K C 2.488 179.040 176.600 -0.080 0.000 1.050 345 K CA 1.206 57.482 56.287 -0.019 0.000 0.938 345 K CB -0.061 32.420 32.500 -0.031 0.000 0.718 345 K HN 0.256 nan 8.250 nan 0.000 0.442 346 E N -0.016 120.086 120.200 -0.162 0.000 2.110 346 E HA -0.129 4.642 4.350 0.702 0.000 0.193 346 E C 0.706 176.955 176.600 -0.585 0.000 0.988 346 E CA 1.192 57.328 56.400 -0.440 0.000 0.804 346 E CB 0.021 29.316 29.700 -0.674 0.000 0.745 346 E HN 0.220 nan 8.360 nan 0.000 0.458 347 F N -0.150 119.792 119.950 -0.013 0.000 2.708 347 F HA 0.203 5.151 4.527 0.701 0.000 0.300 347 F C 1.643 177.485 175.800 0.070 0.000 1.118 347 F CA -0.183 57.829 58.000 0.020 0.000 1.307 347 F CB 0.050 39.012 39.000 -0.064 0.000 0.986 347 F HN -0.068 nan 8.300 nan 0.000 0.522 348 S N 0.304 116.083 115.700 0.132 0.000 2.374 348 S HA -0.310 4.581 4.470 0.702 0.000 0.227 348 S C 1.830 176.504 174.600 0.125 0.000 1.037 348 S CA 1.765 60.032 58.200 0.112 0.000 1.024 348 S CB -0.664 62.565 63.200 0.049 0.000 0.861 348 S HN 0.704 nan 8.310 nan 0.000 0.456 349 E N 0.097 120.361 120.200 0.105 0.000 2.347 349 E HA 0.038 4.809 4.350 0.702 0.000 0.196 349 E C 0.743 177.409 176.600 0.110 0.000 1.008 349 E CA -0.243 56.198 56.400 0.068 0.000 0.852 349 E CB -0.348 29.354 29.700 0.004 0.000 0.783 349 E HN 0.544 nan 8.360 nan 0.000 0.505 350 F N 0.000 119.994 119.950 0.074 0.000 2.286 350 F HA 0.000 4.948 4.527 0.701 0.000 0.279 350 F CA 0.000 58.047 58.000 0.078 0.000 1.383 350 F CB 0.000 39.073 39.000 0.121 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574