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 3bpt_1_A DATA FIRST_RESID 32 DATA SEQUENCE TDAAEEVLLG KKGCTGVITL NRPKFLNALT LNXIRQIYPQ LKKWEQDPET DATA SEQUENCE FLIIIKGAGG KAFCAGGDIR VISEAEKAKQ KIAPVFFREE YXLNNAVGSC DATA SEQUENCE QKPYVALIHG ITXGGGVGLS VHGQFRVATE KCLFAXPETA IGLFPDVGGG DATA SEQUENCE YFLPRLQGKL GYFLALTGFR LKGRDVYRAG IATHFVDSEK LAXLEEDLLA DATA SEQUENCE LKSPSKENIA SVLENYHTES KIDRDKSFIL EEHXDKINSC FSANTVEEII DATA SEQUENCE ENLQQDGSSF ALEQLKVINK XSPTSLKITL RQLXEGSSKT LQEVLTXEYR DATA SEQUENCE LSQACXRGHD FHEGVRAVLI DKDQSPKWKP ADLKEVTEED LNNHFKSLGS DATA SEQUENCE SDLKFAENLY FQ 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.704 174.700 0.007 0.000 1.109 32 T CA 0.000 62.104 62.100 0.007 0.000 1.349 32 T CB 0.000 68.873 68.868 0.008 0.000 0.612 33 D N 1.804 122.209 120.400 0.008 0.000 2.357 33 D HA 0.524 5.164 4.640 -0.000 0.000 0.242 33 D C 0.722 177.028 176.300 0.010 0.000 1.153 33 D CA -0.178 53.827 54.000 0.008 0.000 0.918 33 D CB 0.746 41.550 40.800 0.007 0.000 1.181 33 D HN 0.812 nan 8.370 nan 0.000 0.435 34 A N 0.687 123.513 122.820 0.010 0.000 2.561 34 A HA 0.393 4.713 4.320 -0.000 0.000 0.234 34 A C 0.379 177.971 177.584 0.014 0.000 1.055 34 A CA 0.069 52.113 52.037 0.012 0.000 0.756 34 A CB -0.090 18.917 19.000 0.012 0.000 0.986 34 A HN 0.563 nan 8.150 nan 0.000 0.505 35 A N 2.656 125.486 122.820 0.017 0.000 2.425 35 A HA 0.463 4.783 4.320 -0.000 0.000 0.249 35 A C 0.520 178.115 177.584 0.019 0.000 1.084 35 A CA -0.339 51.709 52.037 0.019 0.000 0.781 35 A CB 0.069 19.083 19.000 0.023 0.000 1.019 35 A HN 0.835 nan 8.150 nan 0.000 0.490 36 E N 1.178 121.389 120.200 0.017 0.000 2.374 36 E HA 0.073 4.423 4.350 -0.000 0.000 0.260 36 E C 0.526 177.137 176.600 0.018 0.000 1.101 36 E CA -0.143 56.266 56.400 0.015 0.000 0.907 36 E CB 0.634 30.342 29.700 0.013 0.000 1.014 36 E HN 0.756 nan 8.360 nan 0.000 0.427 37 E N -0.178 120.031 120.200 0.014 0.000 2.358 37 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 37 E C 0.210 176.820 176.600 0.016 0.000 1.010 37 E CA 0.310 56.720 56.400 0.016 0.000 0.856 37 E CB 0.576 30.278 29.700 0.004 0.000 0.795 37 E HN 0.034 nan 8.360 nan 0.000 0.504 38 V N 1.126 121.050 119.914 0.016 0.000 2.808 38 V HA 0.317 4.437 4.120 -0.000 0.000 0.308 38 V C -1.564 174.547 176.094 0.028 0.000 1.099 38 V CA -0.802 61.510 62.300 0.021 0.000 0.920 38 V CB 1.574 33.411 31.823 0.024 0.000 1.014 38 V HN -0.012 nan 8.190 nan 0.000 0.425 39 L N 6.691 127.936 121.223 0.037 0.000 2.325 39 L HA 0.633 4.973 4.340 -0.000 0.000 0.279 39 L C -0.798 176.122 176.870 0.083 0.000 1.054 39 L CA -0.554 54.315 54.840 0.049 0.000 0.804 39 L CB 1.514 43.599 42.059 0.044 0.000 1.200 39 L HN 0.441 nan 8.230 nan 0.000 0.436 40 L N 2.339 123.618 121.223 0.092 0.000 2.356 40 L HA 0.833 5.173 4.340 -0.000 0.000 0.277 40 L C 0.128 177.112 176.870 0.190 0.000 0.996 40 L CA -0.339 54.600 54.840 0.165 0.000 0.822 40 L CB 1.901 44.000 42.059 0.067 0.000 1.256 40 L HN 0.720 nan 8.230 nan 0.000 0.413 41 G N 1.483 110.449 108.800 0.276 0.000 2.672 41 G HA2 0.633 4.593 3.960 -0.000 0.000 0.292 41 G HA3 0.633 4.593 3.960 -0.000 0.000 0.292 41 G C -1.914 173.122 174.900 0.228 0.000 1.375 41 G CA -0.518 44.701 45.100 0.198 0.000 0.890 41 G HN 0.331 nan 8.290 nan 0.000 0.476 42 K N 0.104 120.594 120.400 0.151 0.000 2.450 42 K HA 0.627 4.946 4.320 -0.000 0.000 0.257 42 K C -0.876 175.737 176.600 0.021 0.000 0.953 42 K CA -0.587 55.750 56.287 0.083 0.000 0.844 42 K CB 1.238 33.825 32.500 0.145 0.000 1.103 42 K HN 0.251 nan 8.250 nan 0.000 0.429 43 K N 2.559 122.939 120.400 -0.034 0.000 2.535 43 K HA 0.656 4.976 4.320 -0.000 0.000 0.253 43 K C 0.331 176.903 176.600 -0.046 0.000 0.953 43 K CA -0.491 55.776 56.287 -0.033 0.000 0.863 43 K CB 0.604 33.079 32.500 -0.042 0.000 1.111 43 K HN 1.003 nan 8.250 nan 0.000 0.431 44 G N 1.136 109.921 108.800 -0.026 0.000 2.565 44 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.295 44 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.295 44 G C 1.112 176.008 174.900 -0.007 0.000 1.165 44 G CA 0.509 45.593 45.100 -0.026 0.000 0.977 44 G HN 0.750 nan 8.290 nan 0.000 0.546 45 C N 2.126 121.418 119.300 -0.013 0.000 2.673 45 C HA 0.563 5.023 4.460 -0.000 0.000 0.274 45 C C 1.113 176.114 174.990 0.018 0.000 1.276 45 C CA 0.857 59.922 59.018 0.078 0.000 1.701 45 C CB -1.448 26.303 27.740 0.018 0.000 1.836 45 C HN 0.677 nan 8.230 nan 0.000 0.596 46 T N 0.201 114.692 114.554 -0.104 0.000 2.829 46 T HA 0.552 4.902 4.350 -0.000 0.000 0.280 46 T C 0.228 174.673 174.700 -0.425 0.000 0.999 46 T CA -0.112 61.848 62.100 -0.233 0.000 0.983 46 T CB 1.688 70.442 68.868 -0.191 0.000 0.968 46 T HN 0.341 nan 8.240 nan 0.000 0.446 47 G N 1.170 109.465 108.800 -0.842 0.000 2.332 47 G HA2 0.558 4.518 3.960 -0.000 0.000 0.310 47 G HA3 0.558 4.518 3.960 -0.000 0.000 0.310 47 G C -0.837 173.532 174.900 -0.886 0.000 1.123 47 G CA -0.408 43.795 45.100 -1.495 0.000 0.873 47 G HN 0.653 nan 8.290 nan 0.000 0.460 48 V N 3.983 123.693 119.914 -0.340 0.000 2.409 48 V HA 0.377 4.497 4.120 -0.000 0.000 0.291 48 V C -0.056 176.124 176.094 0.143 0.000 1.020 48 V CA -0.598 61.648 62.300 -0.088 0.000 0.848 48 V CB 1.441 33.235 31.823 -0.048 0.000 0.990 48 V HN 0.633 nan 8.190 nan 0.000 0.430 49 I N 3.902 124.558 120.570 0.143 0.000 2.321 49 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 49 I C 0.091 176.258 176.117 0.084 0.000 0.998 49 I CA 0.011 61.419 61.300 0.179 0.000 1.227 49 I CB 1.601 39.724 38.000 0.204 0.000 1.368 49 I HN 0.518 nan 8.210 nan 0.000 0.466 50 T N 7.378 121.970 114.554 0.064 0.000 2.874 50 T HA 0.435 4.785 4.350 -0.000 0.000 0.321 50 T C 0.093 174.793 174.700 0.000 0.000 1.075 50 T CA -0.555 61.560 62.100 0.024 0.000 0.966 50 T CB 0.371 69.255 68.868 0.026 0.000 1.001 50 T HN 0.290 nan 8.240 nan 0.000 0.476 51 L N 3.646 124.837 121.223 -0.054 0.000 2.513 51 L HA 0.228 4.568 4.340 -0.000 0.000 0.272 51 L C 0.922 177.770 176.870 -0.037 0.000 1.187 51 L CA -0.116 54.678 54.840 -0.076 0.000 0.895 51 L CB 0.001 41.942 42.059 -0.197 0.000 1.147 51 L HN 0.556 nan 8.230 nan 0.000 0.483 52 N N 2.790 121.487 118.700 -0.005 0.000 2.646 52 N HA 0.198 4.938 4.740 -0.000 0.000 0.303 52 N C -0.592 174.942 175.510 0.041 0.000 1.921 52 N CA -0.332 52.729 53.050 0.017 0.000 0.872 52 N CB 0.449 38.948 38.487 0.021 0.000 1.327 52 N HN 0.440 nan 8.380 nan 0.000 0.492 53 R N 0.603 121.136 120.500 0.056 0.000 2.886 53 R HA 0.278 4.618 4.340 -0.000 0.000 0.306 53 R C -1.793 174.581 176.300 0.123 0.000 1.300 53 R CA -1.300 54.873 56.100 0.123 0.000 1.441 53 R CB 1.013 31.407 30.300 0.156 0.000 1.328 53 R HN 0.236 nan 8.270 nan 0.000 0.629 54 P HA -0.184 nan 4.420 nan 0.000 0.218 54 P C 0.579 177.878 177.300 -0.000 0.000 1.149 54 P CA 1.055 64.177 63.100 0.036 0.000 0.817 54 P CB 0.344 32.058 31.700 0.022 0.000 0.785 55 K N -0.906 119.468 120.400 -0.044 0.000 2.280 55 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 55 K C 1.034 177.386 176.600 -0.414 0.000 1.047 55 K CA 0.909 57.053 56.287 -0.238 0.000 0.942 55 K CB -0.503 31.789 32.500 -0.346 0.000 0.739 55 K HN 0.314 nan 8.250 nan 0.000 0.457 56 F N 0.585 120.533 119.950 -0.004 0.000 2.850 56 F HA 0.284 4.811 4.527 0.000 0.000 0.306 56 F C 0.438 176.236 175.800 -0.003 0.000 1.162 56 F CA -0.458 57.539 58.000 -0.006 0.000 1.327 56 F CB -0.214 38.780 39.000 -0.010 0.000 0.953 56 F HN -0.182 nan 8.300 nan 0.000 0.507 57 L N 0.566 121.847 121.223 0.097 0.000 3.737 57 L HA -0.416 3.924 4.340 -0.000 0.000 0.418 57 L C 0.118 177.029 176.870 0.069 0.000 1.216 57 L CA 0.245 55.126 54.840 0.069 0.000 0.915 57 L CB -1.757 40.340 42.059 0.064 0.000 1.834 57 L HN 0.518 nan 8.230 nan 0.000 0.943 58 N N -2.681 116.064 118.700 0.075 0.000 2.725 58 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 58 N C 0.601 176.127 175.510 0.028 0.000 1.103 58 N CA 1.321 54.389 53.050 0.030 0.000 0.707 58 N CB -0.791 37.666 38.487 -0.049 0.000 1.043 58 N HN 0.725 nan 8.380 nan 0.000 0.553 59 A N 0.151 123.013 122.820 0.071 0.000 2.511 59 A HA 0.312 4.632 4.320 -0.000 0.000 0.242 59 A C 0.672 178.283 177.584 0.044 0.000 1.069 59 A CA -0.201 51.872 52.037 0.059 0.000 0.763 59 A CB 0.307 19.341 19.000 0.057 0.000 1.001 59 A HN 0.335 nan 8.150 nan 0.000 0.498 60 L N 3.692 124.965 121.223 0.084 0.000 2.361 60 L HA 0.427 4.767 4.340 -0.000 0.000 0.278 60 L C 0.912 177.904 176.870 0.203 0.000 1.113 60 L CA 0.778 55.693 54.840 0.126 0.000 0.849 60 L CB 0.576 42.733 42.059 0.163 0.000 1.155 60 L HN 0.854 nan 8.230 nan 0.000 0.452 61 T N 1.571 116.212 114.554 0.145 0.000 2.952 61 T HA 0.300 4.650 4.350 -0.000 0.000 0.286 61 T C 0.950 175.778 174.700 0.213 0.000 1.024 61 T CA -0.722 61.467 62.100 0.149 0.000 1.029 61 T CB 1.104 69.979 68.868 0.011 0.000 1.094 61 T HN 0.538 nan 8.240 nan 0.000 0.515 62 L N 1.305 122.667 121.223 0.232 0.000 2.042 62 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 62 L C 1.384 178.276 176.870 0.036 0.000 1.076 62 L CA 1.545 56.469 54.840 0.140 0.000 0.749 62 L CB -1.092 41.046 42.059 0.132 0.000 0.893 62 L HN 0.885 nan 8.230 nan 0.000 0.432 66 R N 1.465 121.961 120.500 -0.006 0.000 2.237 66 R HA -0.013 4.327 4.340 -0.000 0.000 0.219 66 R C 1.779 178.090 176.300 0.018 0.000 1.080 66 R CA 1.141 57.242 56.100 0.002 0.000 0.995 66 R CB -0.012 30.277 30.300 -0.019 0.000 0.875 66 R HN 0.518 nan 8.270 nan 0.000 0.462 67 Q N 0.063 119.869 119.800 0.010 0.000 2.123 67 Q HA 0.007 4.347 4.340 -0.000 0.000 0.196 67 Q C 2.100 178.088 176.000 -0.020 0.000 0.958 67 Q CA 0.883 56.679 55.803 -0.011 0.000 0.841 67 Q CB 0.167 28.898 28.738 -0.012 0.000 0.915 67 Q HN 0.333 nan 8.270 nan 0.000 0.455 68 I N -0.077 120.508 120.570 0.025 0.000 2.202 68 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 68 I C 2.313 178.454 176.117 0.040 0.000 1.091 68 I CA 1.138 62.461 61.300 0.038 0.000 1.368 68 I CB -0.307 37.754 38.000 0.102 0.000 1.058 68 I HN 0.156 nan 8.210 nan 0.000 0.410 69 Y N 2.928 123.209 120.300 -0.032 0.000 2.097 69 Y HA -0.176 4.372 4.550 -0.003 0.000 0.282 69 Y C -0.502 175.363 175.900 -0.058 0.000 1.152 69 Y CA 1.889 59.972 58.100 -0.028 0.000 1.136 69 Y CB -1.586 36.854 38.460 -0.033 0.000 0.975 69 Y HN 0.092 nan 8.280 nan 0.000 0.498 70 P HA -0.175 nan 4.420 nan 0.000 0.221 70 P C 1.129 178.275 177.300 -0.256 0.000 1.150 70 P CA 1.651 64.671 63.100 -0.134 0.000 0.800 70 P CB -0.004 31.675 31.700 -0.035 0.000 0.787 71 Q N 0.400 120.015 119.800 -0.308 0.000 2.079 71 Q HA -0.106 4.233 4.340 -0.000 0.000 0.200 71 Q C 2.245 177.896 176.000 -0.582 0.000 0.974 71 Q CA 1.131 56.579 55.803 -0.592 0.000 0.840 71 Q CB -1.358 26.933 28.738 -0.745 0.000 0.898 71 Q HN 0.196 nan 8.270 nan 0.000 0.430 72 L N -0.104 120.956 121.223 -0.271 0.000 2.017 72 L HA -0.224 4.115 4.340 -0.000 0.000 0.208 72 L C 1.793 178.620 176.870 -0.072 0.000 1.073 72 L CA 1.545 56.379 54.840 -0.010 0.000 0.745 72 L CB -0.254 41.818 42.059 0.021 0.000 0.894 72 L HN 0.108 nan 8.230 nan 0.000 0.432 73 K N 0.448 120.707 120.400 -0.236 0.000 2.057 73 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 73 K C 2.037 178.568 176.600 -0.115 0.000 1.049 73 K CA 1.582 57.750 56.287 -0.198 0.000 0.931 73 K CB -0.332 31.998 32.500 -0.284 0.000 0.714 73 K HN 0.432 nan 8.250 nan 0.000 0.440 74 K N -0.305 119.997 120.400 -0.164 0.000 2.026 74 K HA -0.144 4.175 4.320 -0.000 0.000 0.208 74 K C 2.116 178.721 176.600 0.008 0.000 1.048 74 K CA 1.299 57.509 56.287 -0.127 0.000 0.929 74 K CB -0.131 32.225 32.500 -0.240 0.000 0.713 74 K HN 0.175 nan 8.250 nan 0.000 0.439 75 W N 1.921 123.195 121.300 -0.044 0.000 2.363 75 W HA -0.103 4.557 4.660 0.001 0.000 0.296 75 W C 1.701 178.187 176.519 -0.054 0.000 1.212 75 W CA 0.813 58.135 57.345 -0.038 0.000 1.260 75 W CB -0.652 28.800 29.460 -0.012 0.000 1.131 75 W HN 0.264 nan 8.180 nan 0.000 0.530 76 E N -0.319 119.979 120.200 0.163 0.000 2.118 76 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 76 E C 1.818 178.427 176.600 0.015 0.000 0.992 76 E CA 1.081 57.519 56.400 0.063 0.000 0.804 76 E CB -0.140 29.574 29.700 0.023 0.000 0.741 76 E HN 0.188 nan 8.360 nan 0.000 0.458 77 Q N 0.511 120.319 119.800 0.013 0.000 2.360 77 Q HA 0.025 4.364 4.340 -0.000 0.000 0.202 77 Q C -0.202 175.793 176.000 -0.009 0.000 0.915 77 Q CA 0.323 56.121 55.803 -0.009 0.000 0.943 77 Q CB 0.255 28.984 28.738 -0.014 0.000 1.064 77 Q HN 0.089 nan 8.270 nan 0.000 0.511 78 D N 1.528 121.936 120.400 0.014 0.000 2.380 78 D HA 0.131 4.771 4.640 -0.000 0.000 0.230 78 D C -1.825 174.427 176.300 -0.080 0.000 1.154 78 D CA -2.189 51.821 54.000 0.016 0.000 0.859 78 D CB 1.557 42.431 40.800 0.124 0.000 1.045 78 D HN -0.131 nan 8.370 nan 0.000 0.495 79 P HA -0.062 nan 4.420 nan 0.000 0.225 79 P C 0.589 177.740 177.300 -0.248 0.000 1.148 79 P CA 0.661 63.650 63.100 -0.185 0.000 0.779 79 P CB 0.403 32.058 31.700 -0.075 0.000 0.780 80 E N -1.092 119.056 120.200 -0.087 0.000 2.489 80 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 80 E C 0.082 176.709 176.600 0.045 0.000 1.057 80 E CA 0.573 57.005 56.400 0.053 0.000 0.866 80 E CB -0.174 29.582 29.700 0.094 0.000 0.916 80 E HN 0.189 nan 8.360 nan 0.000 0.500 81 T N 0.399 114.853 114.554 -0.167 0.000 2.786 81 T HA 0.362 4.712 4.350 -0.000 0.000 0.283 81 T C 0.233 174.740 174.700 -0.323 0.000 0.992 81 T CA -0.460 61.554 62.100 -0.145 0.000 0.954 81 T CB 0.435 69.210 68.868 -0.154 0.000 0.934 81 T HN -0.085 nan 8.240 nan 0.000 0.440 82 F N 2.206 122.103 119.950 -0.088 0.000 2.724 82 F HA 0.500 5.028 4.527 0.001 0.000 0.306 82 F C 0.091 175.855 175.800 -0.059 0.000 1.100 82 F CA -0.371 57.598 58.000 -0.053 0.000 1.255 82 F CB 0.723 39.695 39.000 -0.048 0.000 1.072 82 F HN 0.287 nan 8.300 nan 0.000 0.589 83 L N 0.181 121.415 121.223 0.019 0.000 2.545 83 L HA 0.586 4.926 4.340 -0.000 0.000 0.258 83 L C -1.616 175.141 176.870 -0.189 0.000 0.942 83 L CA -0.865 53.952 54.840 -0.038 0.000 0.855 83 L CB 1.806 43.837 42.059 -0.046 0.000 1.374 83 L HN -0.065 nan 8.230 nan 0.000 0.411 84 I N 5.225 125.704 120.570 -0.152 0.000 2.436 84 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 84 I C -0.683 175.248 176.117 -0.309 0.000 1.010 84 I CA -0.445 60.695 61.300 -0.267 0.000 1.098 84 I CB 1.792 39.764 38.000 -0.046 0.000 1.266 84 I HN 0.456 nan 8.210 nan 0.000 0.434 85 I N 6.699 127.086 120.570 -0.306 0.000 2.441 85 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 85 I C -0.506 175.490 176.117 -0.203 0.000 0.994 85 I CA -0.650 60.494 61.300 -0.260 0.000 1.144 85 I CB 2.347 40.241 38.000 -0.177 0.000 1.314 85 I HN 0.483 nan 8.210 nan 0.000 0.445 86 I N 7.209 127.669 120.570 -0.184 0.000 2.441 86 I HA 0.469 4.638 4.170 -0.000 0.000 0.295 86 I C -0.899 175.361 176.117 0.238 0.000 0.994 86 I CA -0.246 61.082 61.300 0.047 0.000 1.144 86 I CB 1.104 39.193 38.000 0.150 0.000 1.314 86 I HN 0.684 nan 8.210 nan 0.000 0.445 87 K N 4.895 125.425 120.400 0.216 0.000 2.548 87 K HA 0.754 5.074 4.320 -0.000 0.000 0.282 87 K C -1.209 175.417 176.600 0.044 0.000 1.006 87 K CA -1.046 55.396 56.287 0.259 0.000 0.892 87 K CB 1.671 34.247 32.500 0.127 0.000 1.499 87 K HN 0.586 nan 8.250 nan 0.000 0.433 88 G N -0.154 108.697 108.800 0.084 0.000 2.416 88 G HA2 0.620 4.580 3.960 -0.000 0.000 0.329 88 G HA3 0.620 4.580 3.960 -0.000 0.000 0.329 88 G C -0.920 174.003 174.900 0.039 0.000 1.173 88 G CA -0.943 44.139 45.100 -0.029 0.000 0.929 88 G HN 0.723 nan 8.290 nan 0.000 0.475 89 A N 0.171 122.999 122.820 0.014 0.000 2.388 89 A HA 0.666 4.985 4.320 -0.000 0.000 0.257 89 A C 1.399 179.009 177.584 0.043 0.000 1.095 89 A CA 0.827 52.880 52.037 0.027 0.000 0.791 89 A CB 0.363 19.374 19.000 0.018 0.000 1.029 89 A HN 2.478 nan 8.150 nan 0.000 0.489 90 G N 0.229 109.057 108.800 0.046 0.000 2.213 90 G HA2 0.179 4.138 3.960 -0.000 0.000 0.226 90 G HA3 0.179 4.138 3.960 -0.000 0.000 0.226 90 G C 1.636 176.581 174.900 0.074 0.000 0.992 90 G CA 0.869 45.997 45.100 0.047 0.000 0.632 90 G HN 2.700 nan 8.290 nan 0.000 0.511 91 G N -0.769 108.105 108.800 0.125 0.000 2.212 91 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.266 91 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.266 91 G C 1.104 176.133 174.900 0.215 0.000 0.978 91 G CA 2.190 47.418 45.100 0.212 0.000 0.632 91 G HN 1.839 nan 8.290 nan 0.000 0.537 92 K N -0.581 119.888 120.400 0.115 0.000 2.287 92 K HA 0.780 5.100 4.320 -0.000 0.000 0.199 92 K C 1.000 177.623 176.600 0.038 0.000 1.061 92 K CA 1.791 58.109 56.287 0.053 0.000 0.976 92 K CB 0.286 32.808 32.500 0.036 0.000 0.898 92 K HN 1.820 nan 8.250 nan 0.000 0.492 93 A N -0.041 122.825 122.820 0.077 0.000 2.356 93 A HA 0.715 5.035 4.320 -0.000 0.000 0.310 93 A C 0.087 177.765 177.584 0.158 0.000 1.075 93 A CA -0.661 51.435 52.037 0.099 0.000 0.746 93 A CB 0.864 19.906 19.000 0.070 0.000 1.221 93 A HN 0.386 nan 8.150 nan 0.000 0.443 94 F N 2.326 122.313 119.950 0.061 0.000 2.053 94 F HA 0.245 4.771 4.527 -0.001 0.000 0.292 94 F C 0.750 176.600 175.800 0.083 0.000 1.125 94 F CA 1.249 59.297 58.000 0.080 0.000 1.193 94 F CB 0.142 39.193 39.000 0.085 0.000 0.996 94 F HN 0.753 nan 8.300 nan 0.000 0.470 95 C N 0.424 119.786 119.300 0.103 0.000 3.050 95 C HA 0.610 5.070 4.460 -0.000 0.000 0.416 95 C C 0.835 175.908 174.990 0.138 0.000 0.994 95 C CA -0.486 58.541 59.018 0.015 0.000 1.222 95 C CB 0.165 27.837 27.740 -0.114 0.000 1.612 95 C HN 0.699 nan 8.230 nan 0.000 0.550 96 A N 3.246 126.123 122.820 0.095 0.000 2.167 96 A HA 0.628 4.948 4.320 -0.000 0.000 0.214 96 A C 1.224 178.860 177.584 0.086 0.000 1.151 96 A CA 1.282 53.371 52.037 0.086 0.000 0.735 96 A CB -0.432 18.609 19.000 0.068 0.000 0.802 96 A HN 2.489 nan 8.150 nan 0.000 0.467 97 G N -2.976 105.886 108.800 0.104 0.000 2.352 97 G HA2 0.488 4.447 3.960 -0.000 0.000 0.302 97 G HA3 0.488 4.447 3.960 -0.000 0.000 0.302 97 G C -0.031 174.954 174.900 0.141 0.000 1.370 97 G CA -0.287 44.886 45.100 0.121 0.000 0.918 97 G HN 0.937 nan 8.290 nan 0.000 0.610 98 G N -0.906 108.013 108.800 0.198 0.000 2.594 98 G HA2 0.421 4.381 3.960 -0.000 0.000 0.243 98 G HA3 0.421 4.381 3.960 -0.000 0.000 0.243 98 G C -0.241 174.694 174.900 0.058 0.000 1.229 98 G CA 0.279 45.533 45.100 0.256 0.000 0.843 98 G HN 0.579 nan 8.290 nan 0.000 0.578 99 D N 1.262 121.604 120.400 -0.098 0.000 2.517 99 D HA 0.041 4.681 4.640 -0.000 0.000 0.220 99 D C 1.859 177.995 176.300 -0.272 0.000 1.158 99 D CA -0.508 53.389 54.000 -0.171 0.000 0.992 99 D CB -0.039 40.647 40.800 -0.190 0.000 1.058 99 D HN 0.371 nan 8.370 nan 0.000 0.516 100 I N 0.295 120.793 120.570 -0.120 0.000 2.761 100 I HA -0.044 4.126 4.170 -0.000 0.000 0.261 100 I C 2.121 178.222 176.117 -0.027 0.000 1.198 100 I CA 0.054 61.347 61.300 -0.012 0.000 1.482 100 I CB -0.076 38.052 38.000 0.214 0.000 1.100 100 I HN 0.027 nan 8.210 nan 0.000 0.445 101 R N 2.862 123.314 120.500 -0.079 0.000 2.094 101 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 101 R C 2.292 178.540 176.300 -0.086 0.000 1.137 101 R CA 3.013 59.061 56.100 -0.086 0.000 0.943 101 R CB -1.503 28.758 30.300 -0.066 0.000 0.850 101 R HN 0.523 nan 8.270 nan 0.000 0.433 102 V N -0.968 118.868 119.914 -0.130 0.000 2.407 102 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 102 V C 2.263 178.286 176.094 -0.117 0.000 1.055 102 V CA 2.021 64.239 62.300 -0.137 0.000 1.049 102 V CB -0.598 31.114 31.823 -0.185 0.000 0.662 102 V HN 0.349 nan 8.190 nan 0.000 0.455 103 I N 1.072 121.547 120.570 -0.158 0.000 2.163 103 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 103 I C 2.965 179.155 176.117 0.122 0.000 1.085 103 I CA 2.125 63.371 61.300 -0.091 0.000 1.347 103 I CB -0.602 37.293 38.000 -0.175 0.000 1.044 103 I HN 0.467 nan 8.210 nan 0.000 0.408 104 S N 0.413 116.224 115.700 0.184 0.000 2.368 104 S HA -0.259 4.211 4.470 -0.000 0.000 0.225 104 S C 1.980 176.665 174.600 0.141 0.000 1.030 104 S CA 1.958 60.307 58.200 0.248 0.000 0.999 104 S CB -0.201 62.982 63.200 -0.027 0.000 0.844 104 S HN 0.457 nan 8.310 nan 0.000 0.459 105 E N 1.460 121.685 120.200 0.041 0.000 2.058 105 E HA -0.065 4.284 4.350 -0.000 0.000 0.194 105 E C 1.989 178.600 176.600 0.018 0.000 0.997 105 E CA 1.686 58.093 56.400 0.011 0.000 0.801 105 E CB -0.815 28.871 29.700 -0.022 0.000 0.746 105 E HN 0.516 nan 8.360 nan 0.000 0.450 106 A N 0.762 123.591 122.820 0.014 0.000 2.024 106 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 106 A C 1.977 179.584 177.584 0.038 0.000 1.164 106 A CA 1.644 53.688 52.037 0.012 0.000 0.643 106 A CB -0.582 18.413 19.000 -0.008 0.000 0.806 106 A HN 0.251 nan 8.150 nan 0.000 0.451 107 E N 0.188 120.440 120.200 0.087 0.000 2.268 107 E HA -0.116 4.233 4.350 -0.000 0.000 0.195 107 E C 1.689 178.293 176.600 0.007 0.000 0.995 107 E CA 0.822 57.276 56.400 0.091 0.000 0.836 107 E CB -0.198 29.647 29.700 0.241 0.000 0.763 107 E HN 0.677 nan 8.360 nan 0.000 0.491 108 K N 0.179 120.578 120.400 -0.002 0.000 2.211 108 K HA -0.019 4.300 4.320 -0.000 0.000 0.203 108 K C 1.163 177.749 176.600 -0.024 0.000 1.050 108 K CA 0.927 57.195 56.287 -0.031 0.000 0.945 108 K CB 0.239 32.726 32.500 -0.021 0.000 0.732 108 K HN 0.001 nan 8.250 nan 0.000 0.451 109 A N 0.353 123.167 122.820 -0.011 0.000 3.423 109 A HA 0.353 4.673 4.320 -0.000 0.000 0.226 109 A C -0.062 177.520 177.584 -0.004 0.000 1.055 109 A CA -0.520 51.511 52.037 -0.010 0.000 0.786 109 A CB 0.687 19.681 19.000 -0.009 0.000 1.400 109 A HN -0.059 nan 8.150 nan 0.000 0.673 110 K N -0.605 119.793 120.400 -0.003 0.000 2.379 110 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 110 K C 0.230 176.831 176.600 0.001 0.000 1.031 110 K CA 0.345 56.632 56.287 -0.001 0.000 1.037 110 K CB 0.368 32.867 32.500 -0.002 0.000 0.824 110 K HN 0.482 nan 8.250 nan 0.000 0.516 111 Q N 2.348 122.148 119.800 -0.000 0.000 2.681 111 Q HA 0.043 4.383 4.340 -0.000 0.000 0.222 111 Q C -1.083 174.918 176.000 0.003 0.000 1.258 111 Q CA -0.200 55.602 55.803 -0.001 0.000 1.014 111 Q CB 0.229 28.963 28.738 -0.006 0.000 1.384 111 Q HN -0.204 nan 8.270 nan 0.000 0.570 112 K N 2.943 123.349 120.400 0.011 0.000 2.295 112 K HA 0.142 4.462 4.320 -0.000 0.000 0.270 112 K C 0.379 176.989 176.600 0.016 0.000 1.011 112 K CA 0.053 56.353 56.287 0.021 0.000 0.953 112 K CB 0.781 33.301 32.500 0.033 0.000 0.956 112 K HN 0.608 nan 8.250 nan 0.000 0.477 113 I N 0.764 121.340 120.570 0.011 0.000 4.032 113 I HA -0.037 4.133 4.170 -0.000 0.000 0.313 113 I C 1.914 178.047 176.117 0.025 0.000 1.272 113 I CA 0.280 61.580 61.300 -0.001 0.000 1.307 113 I CB 0.107 38.072 38.000 -0.057 0.000 1.155 113 I HN 0.626 nan 8.210 nan 0.000 0.431 114 A N 2.308 125.152 122.820 0.040 0.000 1.917 114 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 114 A C -0.144 177.577 177.584 0.229 0.000 1.182 114 A CA 1.984 54.090 52.037 0.116 0.000 0.633 114 A CB -1.855 17.269 19.000 0.207 0.000 0.819 114 A HN 0.242 nan 8.150 nan 0.000 0.448 115 P HA -0.129 nan 4.420 nan 0.000 0.216 115 P C 1.793 179.228 177.300 0.224 0.000 1.153 115 P CA 2.089 65.326 63.100 0.230 0.000 0.848 115 P CB -0.290 31.496 31.700 0.144 0.000 0.787 116 V N -3.881 116.094 119.914 0.102 0.000 2.407 116 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 116 V C 2.173 178.249 176.094 -0.030 0.000 1.041 116 V CA 1.153 63.461 62.300 0.013 0.000 1.040 116 V CB -1.996 29.821 31.823 -0.010 0.000 0.671 116 V HN -0.054 nan 8.190 nan 0.000 0.455 117 F N 1.404 121.260 119.950 -0.157 0.000 2.046 117 F HA -0.111 4.416 4.527 0.000 0.000 0.297 117 F C 2.034 177.628 175.800 -0.344 0.000 1.123 117 F CA 2.169 59.993 58.000 -0.294 0.000 1.199 117 F CB -0.472 38.260 39.000 -0.446 0.000 0.972 117 F HN 0.153 nan 8.300 nan 0.000 0.474 118 F N 0.515 120.420 119.950 -0.076 0.000 2.134 118 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 118 F C 2.697 178.122 175.800 -0.624 0.000 1.097 118 F CA 1.695 59.417 58.000 -0.463 0.000 1.264 118 F CB -1.071 37.772 39.000 -0.262 0.000 1.001 118 F HN -0.097 nan 8.300 nan 0.000 0.479 119 R N 0.754 121.187 120.500 -0.113 0.000 2.080 119 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 119 R C 2.043 178.118 176.300 -0.375 0.000 1.137 119 R CA 2.127 57.968 56.100 -0.432 0.000 0.943 119 R CB -0.323 29.667 30.300 -0.517 0.000 0.846 119 R HN 0.323 nan 8.270 nan 0.000 0.431 120 E N -0.201 119.778 120.200 -0.367 0.000 2.152 120 E HA -0.192 4.157 4.350 -0.000 0.000 0.192 120 E C 1.913 178.298 176.600 -0.358 0.000 0.983 120 E CA 0.909 57.079 56.400 -0.383 0.000 0.818 120 E CB -0.008 29.484 29.700 -0.347 0.000 0.758 120 E HN 0.468 nan 8.360 nan 0.000 0.467 121 E N 0.256 120.166 120.200 -0.484 0.000 2.051 121 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 121 E C 0.226 176.843 176.600 0.029 0.000 0.991 121 E CA 0.702 56.889 56.400 -0.355 0.000 0.799 121 E CB 0.056 29.392 29.700 -0.608 0.000 0.748 121 E HN 0.056 nan 8.360 nan 0.000 0.449 125 N N 0.379 119.180 118.700 0.169 0.000 2.120 125 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 125 N C 1.467 176.953 175.510 -0.039 0.000 1.024 125 N CA 1.600 54.722 53.050 0.121 0.000 0.852 125 N CB -0.275 38.303 38.487 0.152 0.000 1.003 125 N HN 0.504 nan 8.380 nan 0.000 0.424 126 N N 0.970 119.663 118.700 -0.012 0.000 2.120 126 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 126 N C 1.691 177.146 175.510 -0.091 0.000 1.024 126 N CA 1.079 54.046 53.050 -0.137 0.000 0.852 126 N CB -0.006 38.397 38.487 -0.140 0.000 1.003 126 N HN 0.223 nan 8.380 nan 0.000 0.424 127 A N 0.812 123.657 122.820 0.042 0.000 1.933 127 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 127 A C 2.454 179.982 177.584 -0.092 0.000 1.175 127 A CA 1.188 53.231 52.037 0.011 0.000 0.628 127 A CB -0.709 18.340 19.000 0.081 0.000 0.814 127 A HN 0.200 nan 8.150 nan 0.000 0.444 128 V N -0.145 119.693 119.914 -0.127 0.000 2.295 128 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 128 V C 2.812 178.725 176.094 -0.301 0.000 1.049 128 V CA 2.002 64.087 62.300 -0.358 0.000 1.024 128 V CB -1.421 30.210 31.823 -0.319 0.000 0.648 128 V HN 0.604 nan 8.190 nan 0.000 0.447 129 G N -0.188 108.503 108.800 -0.182 0.000 2.448 129 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 129 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 129 G C 1.468 176.273 174.900 -0.158 0.000 1.127 129 G CA 1.204 46.210 45.100 -0.156 0.000 0.766 129 G HN 0.680 nan 8.290 nan 0.000 0.552 130 S N -1.452 114.153 115.700 -0.158 0.000 2.575 130 S HA 0.189 4.659 4.470 -0.000 0.000 0.237 130 S C 0.677 175.224 174.600 -0.089 0.000 0.975 130 S CA -0.568 57.557 58.200 -0.125 0.000 0.960 130 S CB -0.634 62.483 63.200 -0.138 0.000 0.822 130 S HN 0.244 nan 8.310 nan 0.000 0.472 131 C N 2.595 121.837 119.300 -0.096 0.000 2.596 131 C HA 0.174 4.634 4.460 -0.000 0.000 0.414 131 C C 1.581 176.568 174.990 -0.004 0.000 1.396 131 C CA 0.184 59.175 59.018 -0.045 0.000 1.698 131 C CB -0.534 27.182 27.740 -0.041 0.000 2.572 131 C HN 0.716 nan 8.230 nan 0.000 0.604 132 Q N 2.622 122.428 119.800 0.010 0.000 2.360 132 Q HA 0.157 4.496 4.340 -0.000 0.000 0.202 132 Q C 0.238 176.256 176.000 0.030 0.000 0.915 132 Q CA 0.604 56.413 55.803 0.010 0.000 0.943 132 Q CB 0.265 29.000 28.738 -0.004 0.000 1.064 132 Q HN 0.592 nan 8.270 nan 0.000 0.511 133 K N 0.780 121.219 120.400 0.066 0.000 2.395 133 K HA 0.439 4.759 4.320 -0.000 0.000 0.247 133 K C -2.755 173.929 176.600 0.140 0.000 0.973 133 K CA -2.427 53.908 56.287 0.080 0.000 0.828 133 K CB 1.289 33.827 32.500 0.065 0.000 1.272 133 K HN -0.268 nan 8.250 nan 0.000 0.439 134 P HA -0.059 nan 4.420 nan 0.000 0.261 134 P C -1.188 176.284 177.300 0.287 0.000 1.173 134 P CA 0.476 63.731 63.100 0.259 0.000 0.760 134 P CB 0.029 31.892 31.700 0.273 0.000 0.783 135 Y N 3.688 124.106 120.300 0.196 0.000 2.326 135 Y HA 0.474 5.023 4.550 -0.001 0.000 0.329 135 Y C -1.169 174.873 175.900 0.237 0.000 0.973 135 Y CA -0.833 57.363 58.100 0.159 0.000 1.162 135 Y CB 1.358 39.884 38.460 0.110 0.000 1.147 135 Y HN 0.042 nan 8.280 nan 0.000 0.456 136 V N 5.951 125.858 119.914 -0.012 0.000 2.409 136 V HA 0.742 4.862 4.120 -0.000 0.000 0.291 136 V C -0.297 175.716 176.094 -0.135 0.000 1.020 136 V CA -0.643 61.679 62.300 0.036 0.000 0.848 136 V CB 1.257 33.044 31.823 -0.060 0.000 0.990 136 V HN 0.886 nan 8.190 nan 0.000 0.430 137 A N 6.063 128.884 122.820 0.002 0.000 2.271 137 A HA 0.779 5.098 4.320 -0.000 0.000 0.317 137 A C -0.429 177.097 177.584 -0.098 0.000 1.245 137 A CA -0.497 51.517 52.037 -0.038 0.000 0.857 137 A CB 0.478 19.474 19.000 -0.006 0.000 1.175 137 A HN 0.854 nan 8.150 nan 0.000 0.512 138 L N 4.752 125.940 121.223 -0.058 0.000 2.358 138 L HA 0.250 4.589 4.340 -0.000 0.000 0.274 138 L C 0.186 177.002 176.870 -0.089 0.000 1.136 138 L CA -0.098 54.714 54.840 -0.048 0.000 0.970 138 L CB -0.216 41.848 42.059 0.007 0.000 1.314 138 L HN 0.764 nan 8.230 nan 0.000 0.427 139 I N -1.368 119.055 120.570 -0.244 0.000 2.212 139 I HA 0.171 4.341 4.170 -0.000 0.000 0.285 139 I C 0.232 176.338 176.117 -0.020 0.000 1.116 139 I CA -0.452 60.643 61.300 -0.340 0.000 1.644 139 I CB -0.461 37.261 38.000 -0.464 0.000 1.485 139 I HN 0.421 nan 8.210 nan 0.000 0.728 140 H N 4.186 123.263 119.070 0.012 0.000 2.620 140 H HA 0.657 5.213 4.556 -0.001 0.000 0.313 140 H C 0.585 175.979 175.328 0.110 0.000 1.075 140 H CA 1.113 57.182 56.048 0.035 0.000 1.397 140 H CB 0.693 30.470 29.762 0.024 0.000 1.446 140 H HN 0.861 nan 8.280 nan 0.000 0.493 141 G N 3.423 112.007 108.800 -0.359 0.000 2.627 141 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.214 141 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.214 141 G C -0.495 174.411 174.900 0.010 0.000 1.331 141 G CA -0.466 44.510 45.100 -0.206 0.000 0.891 141 G HN 0.799 nan 8.290 nan 0.000 0.539 142 I N 1.702 122.299 120.570 0.046 0.000 2.668 142 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 142 I C 1.034 177.251 176.117 0.166 0.000 1.168 142 I CA 0.952 62.302 61.300 0.084 0.000 1.424 142 I CB 0.426 38.463 38.000 0.062 0.000 1.377 142 I HN 0.652 nan 8.210 nan 0.000 0.560 146 G N 0.628 109.545 108.800 0.194 0.000 2.507 146 G HA2 0.112 4.072 3.960 -0.000 0.000 0.221 146 G HA3 0.112 4.072 3.960 -0.000 0.000 0.221 146 G C 1.773 176.812 174.900 0.232 0.000 1.119 146 G CA 1.934 47.175 45.100 0.234 0.000 0.751 146 G HN 1.403 nan 8.290 nan 0.000 0.574 147 G N 0.402 109.338 108.800 0.227 0.000 2.418 147 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 147 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 147 G C 1.775 176.896 174.900 0.368 0.000 1.158 147 G CA 1.224 46.523 45.100 0.331 0.000 0.771 147 G HN 0.347 nan 8.290 nan 0.000 0.545 148 V N 1.648 121.702 119.914 0.232 0.000 2.332 148 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 148 V C 3.132 179.255 176.094 0.048 0.000 1.055 148 V CA 1.910 64.287 62.300 0.128 0.000 1.038 148 V CB -1.135 30.788 31.823 0.166 0.000 0.651 148 V HN 0.437 nan 8.190 nan 0.000 0.450 149 G N -0.230 108.669 108.800 0.165 0.000 2.462 149 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.220 149 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.220 149 G C 1.459 176.517 174.900 0.264 0.000 1.121 149 G CA 0.688 45.929 45.100 0.236 0.000 0.758 149 G HN 0.521 nan 8.290 nan 0.000 0.559 150 L N 0.994 122.387 121.223 0.284 0.000 2.558 150 L HA 0.132 4.472 4.340 -0.000 0.000 0.225 150 L C 2.513 179.621 176.870 0.396 0.000 1.128 150 L CA 0.872 55.922 54.840 0.350 0.000 0.868 150 L CB 0.195 42.500 42.059 0.411 0.000 1.006 150 L HN 0.429 nan 8.230 nan 0.000 0.454 151 S N -2.740 113.097 115.700 0.230 0.000 3.186 151 S HA -0.025 4.445 4.470 -0.000 0.000 0.253 151 S C 1.503 176.086 174.600 -0.029 0.000 1.071 151 S CA 0.345 58.623 58.200 0.131 0.000 0.796 151 S CB -0.218 62.922 63.200 -0.099 0.000 0.818 151 S HN -0.017 nan 8.310 nan 0.000 0.498 152 V N 2.919 122.687 119.914 -0.244 0.000 2.568 152 V HA -0.153 3.967 4.120 -0.000 0.000 0.253 152 V C 2.008 177.886 176.094 -0.360 0.000 1.072 152 V CA 1.946 63.985 62.300 -0.434 0.000 1.084 152 V CB -0.916 30.372 31.823 -0.893 0.000 0.676 152 V HN 0.600 nan 8.190 nan 0.000 0.469 153 H N -0.138 118.867 119.070 -0.107 0.000 2.548 153 H HA 0.232 4.788 4.556 0.000 0.000 0.268 153 H C 1.235 176.497 175.328 -0.109 0.000 0.975 153 H CA 0.533 56.534 56.048 -0.077 0.000 1.195 153 H CB -0.389 29.330 29.762 -0.071 0.000 1.397 153 H HN 0.541 nan 8.280 nan 0.000 0.572 154 G N 0.175 108.968 108.800 -0.012 0.000 2.616 154 G HA2 0.042 4.002 3.960 -0.000 0.000 0.268 154 G HA3 0.042 4.002 3.960 -0.000 0.000 0.268 154 G C 0.877 175.777 174.900 -0.000 0.000 1.213 154 G CA -0.362 44.722 45.100 -0.027 0.000 0.926 154 G HN 0.268 nan 8.290 nan 0.000 0.523 155 Q N -1.281 118.496 119.800 -0.039 0.000 2.172 155 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 155 Q C -0.441 175.251 176.000 -0.514 0.000 0.964 155 Q CA 0.859 56.454 55.803 -0.348 0.000 0.855 155 Q CB -0.014 28.422 28.738 -0.503 0.000 0.918 155 Q HN 0.359 nan 8.270 nan 0.000 0.444 156 F N -0.218 119.822 119.950 0.149 0.000 2.561 156 F HA 0.505 5.031 4.527 -0.001 0.000 0.313 156 F C -0.891 174.972 175.800 0.105 0.000 1.126 156 F CA -0.952 57.127 58.000 0.133 0.000 0.918 156 F CB 1.967 41.002 39.000 0.059 0.000 1.199 156 F HN -0.218 nan 8.300 nan 0.000 0.444 157 R N 1.767 122.437 120.500 0.283 0.000 2.483 157 R HA 0.674 5.014 4.340 -0.000 0.000 0.303 157 R C -1.653 174.742 176.300 0.159 0.000 0.987 157 R CA -0.612 55.566 56.100 0.132 0.000 0.881 157 R CB 1.997 32.321 30.300 0.040 0.000 1.177 157 R HN 0.406 nan 8.270 nan 0.000 0.451 158 V N 2.662 122.617 119.914 0.067 0.000 2.328 158 V HA 0.677 4.797 4.120 -0.000 0.000 0.278 158 V C 0.224 176.317 176.094 -0.001 0.000 1.021 158 V CA -0.838 61.495 62.300 0.055 0.000 0.838 158 V CB 1.320 33.119 31.823 -0.040 0.000 0.999 158 V HN 0.895 nan 8.190 nan 0.000 0.447 159 A N 4.321 127.167 122.820 0.044 0.000 2.279 159 A HA 0.870 5.190 4.320 -0.000 0.000 0.303 159 A C 0.499 177.926 177.584 -0.262 0.000 1.108 159 A CA -0.002 52.044 52.037 0.015 0.000 0.830 159 A CB 1.020 20.151 19.000 0.219 0.000 1.106 159 A HN 0.908 nan 8.150 nan 0.000 0.493 160 T N -1.897 112.516 114.554 -0.235 0.000 2.883 160 T HA 0.446 4.795 4.350 -0.000 0.000 0.284 160 T C 0.925 175.548 174.700 -0.128 0.000 1.041 160 T CA 0.155 61.977 62.100 -0.462 0.000 1.007 160 T CB 1.077 69.931 68.868 -0.023 0.000 1.220 160 T HN 0.716 nan 8.240 nan 0.000 0.552 161 E N 0.645 120.868 120.200 0.038 0.000 2.267 161 E HA -0.176 4.173 4.350 -0.000 0.000 0.197 161 E C 1.165 177.858 176.600 0.155 0.000 0.998 161 E CA 1.163 57.745 56.400 0.303 0.000 0.830 161 E CB -0.276 29.601 29.700 0.296 0.000 0.751 161 E HN 0.759 nan 8.360 nan 0.000 0.491 162 K N 0.194 120.619 120.400 0.040 0.000 2.444 162 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 162 K C 0.650 177.187 176.600 -0.105 0.000 1.024 162 K CA 0.021 56.257 56.287 -0.084 0.000 1.077 162 K CB 0.041 32.364 32.500 -0.293 0.000 0.833 162 K HN 0.082 nan 8.250 nan 0.000 0.517 163 C N 2.091 121.382 119.300 -0.015 0.000 2.634 163 C HA 0.202 4.661 4.460 -0.000 0.000 0.418 163 C C -0.129 174.922 174.990 0.101 0.000 1.373 163 C CA -0.548 58.495 59.018 0.042 0.000 1.756 163 C CB -0.845 26.959 27.740 0.107 0.000 2.589 163 C HN 0.317 nan 8.230 nan 0.000 0.602 164 L N 8.240 129.526 121.223 0.105 0.000 2.415 164 L HA 0.578 4.917 4.340 -0.000 0.000 0.268 164 L C -0.823 176.149 176.870 0.170 0.000 0.984 164 L CA -0.238 54.677 54.840 0.125 0.000 0.853 164 L CB 0.920 43.016 42.059 0.062 0.000 1.215 164 L HN 0.719 nan 8.230 nan 0.000 0.419 165 F N 5.371 125.371 119.950 0.084 0.000 2.422 165 F HA 0.902 5.429 4.527 -0.001 0.000 0.333 165 F C -0.152 175.707 175.800 0.098 0.000 1.095 165 F CA 0.312 58.372 58.000 0.100 0.000 1.038 165 F CB 1.403 40.477 39.000 0.124 0.000 1.156 165 F HN 0.728 nan 8.300 nan 0.000 0.483 169 E N 0.707 120.897 120.200 -0.017 0.000 2.216 169 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 169 E C 1.790 178.391 176.600 0.001 0.000 0.988 169 E CA 1.867 58.263 56.400 -0.006 0.000 0.834 169 E CB -0.169 29.494 29.700 -0.061 0.000 0.772 169 E HN 0.603 nan 8.360 nan 0.000 0.479 170 T N -1.733 112.812 114.554 -0.015 0.000 3.007 170 T HA 0.012 4.362 4.350 -0.000 0.000 0.270 170 T C 1.860 176.520 174.700 -0.068 0.000 1.107 170 T CA 0.830 62.896 62.100 -0.056 0.000 1.118 170 T CB -0.068 68.769 68.868 -0.052 0.000 0.889 170 T HN 0.128 nan 8.240 nan 0.000 0.506 171 A N 1.543 124.386 122.820 0.037 0.000 2.167 171 A HA 0.381 4.701 4.320 -0.000 0.000 0.214 171 A C 1.902 179.662 177.584 0.294 0.000 1.151 171 A CA 0.733 52.868 52.037 0.165 0.000 0.735 171 A CB -0.529 18.546 19.000 0.126 0.000 0.802 171 A HN 0.796 nan 8.150 nan 0.000 0.467 172 I N -5.851 114.827 120.570 0.180 0.000 3.947 172 I HA 0.580 4.750 4.170 -0.000 0.000 0.327 172 I C 0.896 177.139 176.117 0.210 0.000 1.519 172 I CA 0.237 61.671 61.300 0.222 0.000 1.122 172 I CB 0.196 38.258 38.000 0.103 0.000 1.146 172 I HN 0.239 nan 8.210 nan 0.000 0.442 173 G N 0.726 109.559 108.800 0.055 0.000 2.136 173 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.242 173 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.242 173 G C -0.192 174.803 174.900 0.159 0.000 0.989 173 G CA 0.653 45.768 45.100 0.025 0.000 0.682 173 G HN 0.470 nan 8.290 nan 0.000 0.522 174 L N -0.715 120.592 121.223 0.139 0.000 2.808 174 L HA 1.046 5.386 4.340 -0.000 0.000 0.222 174 L C 0.194 177.147 176.870 0.138 0.000 2.023 174 L CA -0.166 54.744 54.840 0.116 0.000 2.647 174 L CB 0.871 42.935 42.059 0.009 0.000 2.689 174 L HN 0.620 nan 8.230 nan 0.000 0.616 175 F N -2.820 117.109 119.950 -0.034 0.000 2.773 175 F HA 0.587 5.113 4.527 -0.001 0.000 0.314 175 F C -2.719 173.075 175.800 -0.011 0.000 1.160 175 F CA -1.733 56.236 58.000 -0.051 0.000 0.920 175 F CB 0.562 39.506 39.000 -0.093 0.000 1.323 175 F HN 0.117 nan 8.300 nan 0.000 0.457 176 P HA 0.150 nan 4.420 nan 0.000 0.256 176 P C -0.986 176.301 177.300 -0.022 0.000 1.689 176 P CA 0.205 63.278 63.100 -0.045 0.000 1.124 176 P CB 0.569 32.268 31.700 -0.002 0.000 1.766 177 D N 2.389 122.670 120.400 -0.199 0.000 2.360 177 D HA -0.007 4.633 4.640 -0.000 0.000 0.289 177 D C 0.858 177.184 176.300 0.044 0.000 1.183 177 D CA -0.322 53.601 54.000 -0.128 0.000 1.082 177 D CB -0.660 39.948 40.800 -0.320 0.000 1.146 177 D HN 0.124 nan 8.370 nan 0.000 0.545 178 V N -4.436 115.467 119.914 -0.018 0.000 4.766 178 V HA -0.093 4.027 4.120 -0.000 0.000 0.260 178 V C 0.978 177.247 176.094 0.291 0.000 0.542 178 V CA 1.935 64.326 62.300 0.153 0.000 0.766 178 V CB -2.633 29.383 31.823 0.321 0.000 0.697 178 V HN 1.835 nan 8.190 nan 0.000 1.171 179 G N -1.853 107.026 108.800 0.132 0.000 2.159 179 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.256 179 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.256 179 G C 1.657 176.861 174.900 0.506 0.000 0.977 179 G CA 0.828 46.112 45.100 0.307 0.000 0.652 179 G HN 2.232 nan 8.290 nan 0.000 0.531 180 G N 0.664 109.665 108.800 0.335 0.000 2.469 180 G HA2 0.098 4.058 3.960 -0.000 0.000 0.220 180 G HA3 0.098 4.058 3.960 -0.000 0.000 0.220 180 G C 1.819 176.646 174.900 -0.121 0.000 1.136 180 G CA 1.768 46.887 45.100 0.032 0.000 0.759 180 G HN 1.533 nan 8.290 nan 0.000 0.562 181 G N -0.830 107.988 108.800 0.030 0.000 2.498 181 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 181 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 181 G C 1.490 176.415 174.900 0.041 0.000 1.119 181 G CA 1.100 46.204 45.100 0.006 0.000 0.766 181 G HN 0.482 nan 8.290 nan 0.000 0.552 182 Y N 0.850 121.163 120.300 0.021 0.000 2.239 182 Y HA 0.168 4.719 4.550 0.001 0.000 0.293 182 Y C 2.268 178.226 175.900 0.096 0.000 1.126 182 Y CA 1.083 59.224 58.100 0.069 0.000 1.128 182 Y CB -0.372 38.156 38.460 0.113 0.000 1.066 182 Y HN 0.187 nan 8.280 nan 0.000 0.516 183 F N -0.555 119.468 119.950 0.122 0.000 2.293 183 F HA 0.038 4.565 4.527 -0.001 0.000 0.297 183 F C 1.515 177.280 175.800 -0.058 0.000 1.089 183 F CA 1.020 59.025 58.000 0.008 0.000 1.377 183 F CB -1.120 37.948 39.000 0.113 0.000 1.051 183 F HN 0.005 nan 8.300 nan 0.000 0.511 184 L N 0.782 121.469 121.223 -0.894 0.000 2.017 184 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 184 L C -0.384 176.287 176.870 -0.332 0.000 1.073 184 L CA 1.455 55.878 54.840 -0.695 0.000 0.745 184 L CB -2.024 39.611 42.059 -0.707 0.000 0.894 184 L HN 0.111 nan 8.230 nan 0.000 0.432 185 P HA -0.118 nan 4.420 nan 0.000 0.222 185 P C 1.132 178.405 177.300 -0.044 0.000 1.147 185 P CA 1.225 64.244 63.100 -0.135 0.000 0.790 185 P CB -0.027 31.602 31.700 -0.119 0.000 0.780 186 R N -1.307 119.119 120.500 -0.123 0.000 2.299 186 R HA 0.150 4.490 4.340 -0.000 0.000 0.197 186 R C 0.896 177.174 176.300 -0.037 0.000 0.971 186 R CA -0.057 55.984 56.100 -0.099 0.000 1.030 186 R CB -0.380 29.801 30.300 -0.198 0.000 0.932 186 R HN 0.251 nan 8.270 nan 0.000 0.477 187 L N 1.674 122.890 121.223 -0.012 0.000 2.476 187 L HA 0.033 4.373 4.340 -0.000 0.000 0.255 187 L C 0.745 177.620 176.870 0.010 0.000 1.218 187 L CA -0.385 54.457 54.840 0.004 0.000 0.819 187 L CB 0.281 42.356 42.059 0.026 0.000 1.119 187 L HN 0.185 nan 8.230 nan 0.000 0.485 188 Q N 0.603 120.400 119.800 -0.005 0.000 2.361 188 Q HA 0.349 4.688 4.340 -0.000 0.000 0.276 188 Q C 0.701 176.721 176.000 0.034 0.000 1.022 188 Q CA 0.084 55.887 55.803 0.000 0.000 0.898 188 Q CB 0.468 29.193 28.738 -0.020 0.000 1.246 188 Q HN 0.780 nan 8.270 nan 0.000 0.410 189 G N 2.671 111.487 108.800 0.026 0.000 2.672 189 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.324 189 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.324 189 G C 0.201 175.142 174.900 0.068 0.000 1.286 189 G CA 0.494 45.613 45.100 0.030 0.000 1.004 189 G HN 0.669 nan 8.290 nan 0.000 0.548 190 K N 0.491 120.932 120.400 0.069 0.000 2.440 190 K HA 0.297 4.616 4.320 -0.000 0.000 0.206 190 K C 2.030 178.734 176.600 0.173 0.000 1.025 190 K CA 0.031 56.396 56.287 0.130 0.000 1.135 190 K CB 0.416 32.929 32.500 0.021 0.000 0.856 190 K HN 0.356 nan 8.250 nan 0.000 0.502 191 L N 1.220 122.518 121.223 0.125 0.000 2.021 191 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 191 L C 1.866 178.834 176.870 0.163 0.000 1.074 191 L CA 2.349 57.272 54.840 0.137 0.000 0.760 191 L CB -0.987 41.160 42.059 0.147 0.000 0.889 191 L HN 0.280 nan 8.230 nan 0.000 0.433 192 G N -2.176 106.698 108.800 0.124 0.000 2.432 192 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 192 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 192 G C 1.392 176.272 174.900 -0.033 0.000 1.135 192 G CA 0.974 46.078 45.100 0.007 0.000 0.767 192 G HN 0.539 nan 8.290 nan 0.000 0.550 193 Y N -0.627 119.656 120.300 -0.028 0.000 2.200 193 Y HA -0.026 4.524 4.550 -0.000 0.000 0.290 193 Y C 2.391 178.217 175.900 -0.123 0.000 1.137 193 Y CA 1.141 59.242 58.100 0.001 0.000 1.163 193 Y CB -0.434 38.099 38.460 0.121 0.000 0.988 193 Y HN 0.216 nan 8.280 nan 0.000 0.518 194 F N 0.614 120.326 119.950 -0.396 0.000 2.069 194 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 194 F C 1.892 177.549 175.800 -0.239 0.000 1.113 194 F CA 1.528 59.037 58.000 -0.818 0.000 1.214 194 F CB -0.787 37.682 39.000 -0.885 0.000 0.978 194 F HN -0.082 nan 8.300 nan 0.000 0.474 195 L N 0.134 121.222 121.223 -0.224 0.000 2.042 195 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 195 L C 2.829 179.636 176.870 -0.105 0.000 1.076 195 L CA 1.372 56.139 54.840 -0.122 0.000 0.749 195 L CB -1.417 40.766 42.059 0.206 0.000 0.893 195 L HN 0.312 nan 8.230 nan 0.000 0.432 196 A N 0.001 122.772 122.820 -0.082 0.000 1.898 196 A HA -0.128 4.191 4.320 -0.000 0.000 0.216 196 A C 2.229 179.790 177.584 -0.039 0.000 1.181 196 A CA 1.430 53.430 52.037 -0.062 0.000 0.620 196 A CB -0.575 18.366 19.000 -0.099 0.000 0.819 196 A HN 0.363 nan 8.150 nan 0.000 0.442 197 L N -0.626 120.585 121.223 -0.019 0.000 2.131 197 L HA -0.062 4.277 4.340 -0.000 0.000 0.206 197 L C 2.755 179.625 176.870 0.000 0.000 1.087 197 L CA 1.644 56.514 54.840 0.049 0.000 0.767 197 L CB -0.364 41.827 42.059 0.220 0.000 0.917 197 L HN 0.622 nan 8.230 nan 0.000 0.441 198 T N -4.193 110.295 114.554 -0.111 0.000 3.044 198 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 198 T C 1.501 176.147 174.700 -0.091 0.000 1.081 198 T CA 0.459 62.487 62.100 -0.121 0.000 1.040 198 T CB 0.413 69.106 68.868 -0.292 0.000 0.962 198 T HN 0.382 nan 8.240 nan 0.000 0.506 199 G N 1.357 110.097 108.800 -0.099 0.000 2.203 199 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 199 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 199 G C -0.084 174.803 174.900 -0.023 0.000 1.012 199 G CA 0.074 45.139 45.100 -0.059 0.000 0.749 199 G HN 0.703 nan 8.290 nan 0.000 0.512 200 F N 0.823 120.650 119.950 -0.205 0.000 2.623 200 F HA 0.419 4.945 4.527 -0.001 0.000 0.383 200 F C 1.057 176.899 175.800 0.071 0.000 1.077 200 F CA -0.071 57.880 58.000 -0.081 0.000 1.268 200 F CB 0.523 39.429 39.000 -0.157 0.000 1.053 200 F HN 0.152 nan 8.300 nan 0.000 0.571 201 R N 5.832 126.152 120.500 -0.300 0.000 2.357 201 R HA 0.534 4.874 4.340 -0.000 0.000 0.296 201 R C -1.118 175.194 176.300 0.020 0.000 1.052 201 R CA -0.377 55.662 56.100 -0.101 0.000 0.988 201 R CB 0.645 30.849 30.300 -0.159 0.000 1.025 201 R HN 0.645 nan 8.270 nan 0.000 0.469 202 L N 2.038 123.459 121.223 0.331 0.000 2.346 202 L HA 0.561 4.901 4.340 -0.000 0.000 0.274 202 L C -0.064 176.973 176.870 0.278 0.000 1.007 202 L CA -0.795 54.264 54.840 0.365 0.000 0.818 202 L CB 1.962 44.301 42.059 0.468 0.000 1.284 202 L HN 0.406 nan 8.230 nan 0.000 0.424 203 K N 1.215 121.750 120.400 0.226 0.000 2.316 203 K HA 0.675 4.995 4.320 -0.000 0.000 0.251 203 K C 0.416 177.146 176.600 0.218 0.000 0.934 203 K CA 0.267 56.667 56.287 0.187 0.000 0.802 203 K CB 1.894 34.472 32.500 0.131 0.000 1.171 203 K HN 0.711 nan 8.250 nan 0.000 0.426 204 G N 2.967 111.911 108.800 0.240 0.000 2.611 204 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.301 204 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.301 204 G C 0.671 175.813 174.900 0.404 0.000 1.233 204 G CA 0.570 45.882 45.100 0.353 0.000 0.993 204 G HN 0.771 nan 8.290 nan 0.000 0.553 205 R N 0.549 121.155 120.500 0.177 0.000 2.193 205 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 205 R C 2.046 178.420 176.300 0.124 0.000 1.110 205 R CA 1.715 57.732 56.100 -0.139 0.000 0.988 205 R CB -0.399 29.531 30.300 -0.617 0.000 0.871 205 R HN 0.577 nan 8.270 nan 0.000 0.458 206 D N -0.251 120.266 120.400 0.195 0.000 2.178 206 D HA -0.128 4.511 4.640 -0.000 0.000 0.201 206 D C 1.777 178.201 176.300 0.207 0.000 0.980 206 D CA 1.021 55.201 54.000 0.300 0.000 0.842 206 D CB 0.091 41.128 40.800 0.394 0.000 0.948 206 D HN 0.111 nan 8.370 nan 0.000 0.472 207 V N 0.722 120.757 119.914 0.201 0.000 2.407 207 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 207 V C 2.215 178.333 176.094 0.041 0.000 1.055 207 V CA 1.348 63.707 62.300 0.099 0.000 1.049 207 V CB -0.712 31.206 31.823 0.157 0.000 0.662 207 V HN 0.192 nan 8.190 nan 0.000 0.455 208 Y N 1.479 121.802 120.300 0.039 0.000 2.163 208 Y HA -0.144 4.406 4.550 -0.001 0.000 0.288 208 Y C 2.695 178.514 175.900 -0.135 0.000 1.136 208 Y CA 1.526 59.630 58.100 0.008 0.000 1.147 208 Y CB -0.276 38.270 38.460 0.143 0.000 0.987 208 Y HN 0.051 nan 8.280 nan 0.000 0.509 209 R N 0.205 120.467 120.500 -0.397 0.000 2.120 209 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 209 R C 2.351 178.067 176.300 -0.973 0.000 1.123 209 R CA 1.079 56.762 56.100 -0.694 0.000 0.975 209 R CB -0.649 29.368 30.300 -0.472 0.000 0.866 209 R HN 0.451 nan 8.270 nan 0.000 0.446 210 A N 0.174 122.496 122.820 -0.830 0.000 2.172 210 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 210 A C 1.602 178.955 177.584 -0.386 0.000 1.154 210 A CA 1.167 52.828 52.037 -0.627 0.000 0.701 210 A CB -0.268 18.592 19.000 -0.232 0.000 0.789 210 A HN 0.499 nan 8.150 nan 0.000 0.465 211 G N -1.403 107.163 108.800 -0.390 0.000 2.157 211 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.248 211 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.248 211 G C 0.787 175.575 174.900 -0.187 0.000 0.979 211 G CA 0.510 45.443 45.100 -0.278 0.000 0.650 211 G HN 0.446 nan 8.290 nan 0.000 0.529 212 I N 1.004 121.447 120.570 -0.212 0.000 2.277 212 I HA 0.284 4.453 4.170 -0.000 0.000 0.243 212 I C 2.017 178.057 176.117 -0.129 0.000 1.094 212 I CA 1.164 62.326 61.300 -0.229 0.000 1.393 212 I CB -0.188 37.556 38.000 -0.427 0.000 1.078 212 I HN 0.401 nan 8.210 nan 0.000 0.417 213 A N 0.487 123.287 122.820 -0.034 0.000 2.316 213 A HA 0.354 4.674 4.320 -0.000 0.000 0.284 213 A C 1.162 178.845 177.584 0.165 0.000 1.115 213 A CA 0.103 52.202 52.037 0.102 0.000 0.812 213 A CB 0.243 19.376 19.000 0.222 0.000 1.064 213 A HN 0.405 nan 8.150 nan 0.000 0.489 214 T N -0.733 113.942 114.554 0.201 0.000 3.035 214 T HA 0.223 4.573 4.350 -0.000 0.000 0.259 214 T C 0.484 175.172 174.700 -0.021 0.000 1.078 214 T CA 1.101 63.279 62.100 0.130 0.000 1.132 214 T CB -0.324 68.675 68.868 0.219 0.000 0.900 214 T HN 0.742 nan 8.240 nan 0.000 0.480 215 H N -0.859 118.356 119.070 0.241 0.000 2.980 215 H HA 0.650 5.206 4.556 -0.000 0.000 0.367 215 H C -1.984 173.489 175.328 0.240 0.000 1.206 215 H CA -1.156 54.981 56.048 0.148 0.000 1.126 215 H CB 1.722 31.553 29.762 0.114 0.000 1.838 215 H HN 0.205 nan 8.280 nan 0.000 0.552 216 F N 1.568 121.686 119.950 0.279 0.000 2.547 216 F HA 0.662 5.189 4.527 -0.000 0.000 0.316 216 F C -1.668 174.129 175.800 -0.005 0.000 1.121 216 F CA -0.574 57.443 58.000 0.028 0.000 0.911 216 F CB 1.251 40.136 39.000 -0.192 0.000 1.179 216 F HN 0.310 nan 8.300 nan 0.000 0.443 217 V N 4.285 123.879 119.914 -0.533 0.000 2.760 217 V HA 0.307 4.427 4.120 -0.000 0.000 0.309 217 V C -0.994 174.804 176.094 -0.493 0.000 1.077 217 V CA -1.045 61.079 62.300 -0.293 0.000 0.910 217 V CB 1.915 33.653 31.823 -0.142 0.000 1.008 217 V HN 0.621 nan 8.190 nan 0.000 0.424 218 D N 2.080 122.384 120.400 -0.160 0.000 2.443 218 D HA 0.068 4.707 4.640 -0.000 0.000 0.239 218 D C 1.437 177.680 176.300 -0.096 0.000 1.136 218 D CA 0.585 54.537 54.000 -0.081 0.000 0.879 218 D CB 1.466 42.296 40.800 0.050 0.000 1.195 218 D HN 0.742 nan 8.370 nan 0.000 0.443 219 S N 1.697 117.362 115.700 -0.058 0.000 2.400 219 S HA -0.259 4.211 4.470 -0.000 0.000 0.232 219 S C 1.448 176.000 174.600 -0.080 0.000 1.025 219 S CA 1.343 59.501 58.200 -0.069 0.000 0.993 219 S CB -0.455 62.777 63.200 0.054 0.000 0.808 219 S HN 0.692 nan 8.310 nan 0.000 0.478 220 E N 1.530 121.714 120.200 -0.027 0.000 2.265 220 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 220 E C 1.620 178.210 176.600 -0.016 0.000 0.996 220 E CA 0.976 57.365 56.400 -0.018 0.000 0.832 220 E CB -0.272 29.432 29.700 0.006 0.000 0.756 220 E HN 0.525 nan 8.360 nan 0.000 0.491 221 K N 0.047 120.443 120.400 -0.006 0.000 2.358 221 K HA 0.106 4.426 4.320 -0.000 0.000 0.197 221 K C 1.510 178.083 176.600 -0.044 0.000 1.025 221 K CA -0.141 56.171 56.287 0.041 0.000 1.104 221 K CB 0.335 32.924 32.500 0.149 0.000 0.855 221 K HN 0.097 nan 8.250 nan 0.000 0.531 222 L N 1.814 122.965 121.223 -0.121 0.000 2.056 222 L HA -0.021 4.319 4.340 -0.000 0.000 0.207 222 L C 1.124 177.879 176.870 -0.192 0.000 1.078 222 L CA 1.265 55.988 54.840 -0.195 0.000 0.749 222 L CB -0.605 41.319 42.059 -0.226 0.000 0.901 222 L HN 0.062 nan 8.230 nan 0.000 0.433 226 E N 0.447 120.476 120.200 -0.285 0.000 2.051 226 E HA -0.289 4.061 4.350 -0.000 0.000 0.192 226 E C 1.672 178.181 176.600 -0.152 0.000 0.991 226 E CA 1.827 58.109 56.400 -0.196 0.000 0.799 226 E CB 0.016 29.627 29.700 -0.148 0.000 0.748 226 E HN 0.622 nan 8.360 nan 0.000 0.449 227 E N -0.001 120.124 120.200 -0.125 0.000 2.085 227 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 227 E C 1.564 178.117 176.600 -0.079 0.000 0.994 227 E CA 1.617 57.966 56.400 -0.084 0.000 0.801 227 E CB 0.090 29.756 29.700 -0.056 0.000 0.743 227 E HN 0.239 nan 8.360 nan 0.000 0.453 228 D N 0.142 120.492 120.400 -0.083 0.000 2.149 228 D HA -0.102 4.537 4.640 -0.000 0.000 0.201 228 D C 2.084 178.332 176.300 -0.087 0.000 0.972 228 D CA 0.619 54.589 54.000 -0.051 0.000 0.835 228 D CB -0.136 40.676 40.800 0.020 0.000 0.966 228 D HN 0.230 nan 8.370 nan 0.000 0.476 229 L N 0.357 121.497 121.223 -0.137 0.000 1.994 229 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 229 L C 2.546 179.344 176.870 -0.120 0.000 1.071 229 L CA 0.822 55.574 54.840 -0.146 0.000 0.745 229 L CB -0.462 41.485 42.059 -0.187 0.000 0.892 229 L HN 0.055 nan 8.230 nan 0.000 0.431 230 L N -0.304 120.851 121.223 -0.114 0.000 2.127 230 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 230 L C 2.628 179.449 176.870 -0.082 0.000 1.089 230 L CA 1.173 55.955 54.840 -0.097 0.000 0.757 230 L CB -0.748 41.258 42.059 -0.087 0.000 0.899 230 L HN 0.293 nan 8.230 nan 0.000 0.434 231 A N -0.451 122.323 122.820 -0.076 0.000 2.169 231 A HA 0.124 4.444 4.320 -0.000 0.000 0.212 231 A C 1.169 178.705 177.584 -0.079 0.000 1.153 231 A CA -0.059 51.938 52.037 -0.067 0.000 0.756 231 A CB -0.287 18.682 19.000 -0.052 0.000 0.813 231 A HN 0.235 nan 8.150 nan 0.000 0.471 232 L N 1.012 122.178 121.223 -0.093 0.000 2.485 232 L HA 0.068 4.408 4.340 -0.000 0.000 0.275 232 L C -0.016 176.762 176.870 -0.154 0.000 1.207 232 L CA 0.054 54.826 54.840 -0.113 0.000 0.855 232 L CB 0.425 42.414 42.059 -0.117 0.000 1.114 232 L HN 0.101 nan 8.230 nan 0.000 0.485 233 K N 2.152 122.444 120.400 -0.179 0.000 2.263 233 K HA 0.217 4.536 4.320 -0.000 0.000 0.272 233 K C 0.208 176.567 176.600 -0.402 0.000 1.033 233 K CA -0.282 55.858 56.287 -0.244 0.000 0.884 233 K CB 1.511 33.909 32.500 -0.169 0.000 1.107 233 K HN 0.614 nan 8.250 nan 0.000 0.460 234 S N 2.176 117.419 115.700 -0.762 0.000 3.559 234 S HA -0.127 4.343 4.470 -0.000 0.000 0.369 234 S C -2.039 172.092 174.600 -0.781 0.000 0.987 234 S CA 0.134 57.457 58.200 -1.461 0.000 1.187 234 S CB -1.440 61.231 63.200 -0.883 0.000 0.914 234 S HN 0.516 nan 8.310 nan 0.000 0.480 235 P HA 0.282 nan 4.420 nan 0.000 0.275 235 P C 0.321 177.652 177.300 0.052 0.000 1.227 235 P CA -0.262 62.758 63.100 -0.133 0.000 0.781 235 P CB 0.902 32.549 31.700 -0.089 0.000 0.906 236 S N 1.874 117.604 115.700 0.050 0.000 2.624 236 S HA 0.123 4.593 4.470 -0.000 0.000 0.263 236 S C 1.407 176.066 174.600 0.099 0.000 1.287 236 S CA -0.541 57.720 58.200 0.101 0.000 0.990 236 S CB 0.985 64.228 63.200 0.072 0.000 0.950 236 S HN 0.562 nan 8.310 nan 0.000 0.561 237 K N 0.664 121.144 120.400 0.133 0.000 2.113 237 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 237 K C 1.546 178.240 176.600 0.157 0.000 1.047 237 K CA 2.078 58.476 56.287 0.184 0.000 0.928 237 K CB -0.376 32.244 32.500 0.201 0.000 0.716 237 K HN 0.712 nan 8.250 nan 0.000 0.446 238 E N 0.727 120.992 120.200 0.109 0.000 2.077 238 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 238 E C 1.676 178.296 176.600 0.033 0.000 0.989 238 E CA 1.809 58.257 56.400 0.081 0.000 0.800 238 E CB -0.232 29.507 29.700 0.064 0.000 0.746 238 E HN 0.493 nan 8.360 nan 0.000 0.452 239 N N 0.067 118.774 118.700 0.012 0.000 2.104 239 N HA -0.149 4.590 4.740 -0.000 0.000 0.190 239 N C 1.752 177.220 175.510 -0.070 0.000 1.024 239 N CA 1.075 54.109 53.050 -0.026 0.000 0.853 239 N CB -0.182 38.283 38.487 -0.036 0.000 1.008 239 N HN 0.083 nan 8.380 nan 0.000 0.424 240 I N 1.205 121.718 120.570 -0.095 0.000 2.179 240 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 240 I C 2.498 178.391 176.117 -0.374 0.000 1.088 240 I CA 0.909 62.064 61.300 -0.241 0.000 1.357 240 I CB -0.342 37.499 38.000 -0.266 0.000 1.051 240 I HN 0.150 nan 8.210 nan 0.000 0.409 241 A N -0.051 122.613 122.820 -0.260 0.000 1.940 241 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 241 A C 2.479 180.023 177.584 -0.067 0.000 1.176 241 A CA 2.266 54.212 52.037 -0.151 0.000 0.631 241 A CB -0.775 18.323 19.000 0.163 0.000 0.814 241 A HN 0.406 nan 8.150 nan 0.000 0.446 242 S N -0.423 115.255 115.700 -0.038 0.000 2.356 242 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 242 S C 1.913 176.507 174.600 -0.011 0.000 1.032 242 S CA 1.454 59.651 58.200 -0.005 0.000 1.005 242 S CB -0.558 62.640 63.200 -0.004 0.000 0.867 242 S HN 0.366 nan 8.310 nan 0.000 0.449 243 V N 2.397 122.282 119.914 -0.048 0.000 2.287 243 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 243 V C 2.207 178.326 176.094 0.042 0.000 1.053 243 V CA 1.643 63.947 62.300 0.008 0.000 1.027 243 V CB -0.819 30.970 31.823 -0.056 0.000 0.646 243 V HN 0.422 nan 8.190 nan 0.000 0.447 244 L N -0.301 120.818 121.223 -0.173 0.000 2.046 244 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 244 L C 2.613 179.491 176.870 0.014 0.000 1.077 244 L CA 2.025 56.694 54.840 -0.284 0.000 0.747 244 L CB -0.651 40.861 42.059 -0.911 0.000 0.896 244 L HN 0.435 nan 8.230 nan 0.000 0.432 245 E N 0.487 120.741 120.200 0.091 0.000 2.085 245 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 245 E C 1.916 178.627 176.600 0.186 0.000 0.994 245 E CA 1.428 57.958 56.400 0.216 0.000 0.801 245 E CB 0.126 29.918 29.700 0.153 0.000 0.743 245 E HN 0.453 nan 8.360 nan 0.000 0.453 246 N N -0.257 118.512 118.700 0.115 0.000 2.120 246 N HA -0.161 4.578 4.740 -0.000 0.000 0.188 246 N C 1.604 177.105 175.510 -0.016 0.000 1.024 246 N CA 1.177 54.244 53.050 0.028 0.000 0.852 246 N CB -0.592 37.874 38.487 -0.036 0.000 1.003 246 N HN 0.302 nan 8.380 nan 0.000 0.424 247 Y N 0.252 120.560 120.300 0.014 0.000 2.200 247 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 247 Y C 2.630 178.557 175.900 0.045 0.000 1.137 247 Y CA 1.557 59.660 58.100 0.006 0.000 1.163 247 Y CB -0.673 37.768 38.460 -0.033 0.000 0.988 247 Y HN 0.273 nan 8.280 nan 0.000 0.518 248 H N -0.543 118.636 119.070 0.182 0.000 2.319 248 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 248 H C 2.112 177.484 175.328 0.072 0.000 1.092 248 H CA 2.434 58.562 56.048 0.134 0.000 1.302 248 H CB -0.286 29.579 29.762 0.171 0.000 1.373 248 H HN 0.156 nan 8.280 nan 0.000 0.497 249 T N 0.453 115.100 114.554 0.155 0.000 2.759 249 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 249 T C 1.439 176.125 174.700 -0.023 0.000 1.042 249 T CA 1.776 63.916 62.100 0.067 0.000 1.140 249 T CB -0.120 68.797 68.868 0.081 0.000 0.864 249 T HN 0.548 nan 8.240 nan 0.000 0.455 250 E N 1.297 121.478 120.200 -0.032 0.000 2.479 250 E HA 0.082 4.432 4.350 -0.000 0.000 0.193 250 E C 0.787 177.370 176.600 -0.028 0.000 1.049 250 E CA -0.216 56.157 56.400 -0.046 0.000 0.870 250 E CB 0.201 29.851 29.700 -0.085 0.000 0.944 250 E HN 0.472 nan 8.360 nan 0.000 0.492 251 S N 0.684 116.373 115.700 -0.019 0.000 2.572 251 S HA 0.141 4.611 4.470 -0.000 0.000 0.279 251 S C 0.878 175.494 174.600 0.026 0.000 1.341 251 S CA -0.460 57.766 58.200 0.043 0.000 1.043 251 S CB 1.372 64.651 63.200 0.133 0.000 0.887 251 S HN -0.074 nan 8.310 nan 0.000 0.516 252 K N 1.155 121.594 120.400 0.065 0.000 2.387 252 K HA 0.354 4.674 4.320 -0.000 0.000 0.197 252 K C 0.378 177.000 176.600 0.036 0.000 1.127 252 K CA 0.156 56.462 56.287 0.031 0.000 0.950 252 K CB -0.093 32.426 32.500 0.031 0.000 1.017 252 K HN 0.674 nan 8.250 nan 0.000 0.519 253 I N 3.744 124.382 120.570 0.114 0.000 2.587 253 I HA -0.101 4.069 4.170 -0.000 0.000 0.284 253 I C -0.215 175.879 176.117 -0.038 0.000 1.134 253 I CA 0.487 61.849 61.300 0.103 0.000 1.410 253 I CB 0.090 38.235 38.000 0.240 0.000 1.392 253 I HN 0.216 nan 8.210 nan 0.000 0.545 254 D N 3.610 123.986 120.400 -0.040 0.000 2.882 254 D HA -0.244 4.396 4.640 -0.000 0.000 0.229 254 D C 1.504 177.726 176.300 -0.130 0.000 1.167 254 D CA 0.822 54.771 54.000 -0.084 0.000 0.759 254 D CB -0.703 40.036 40.800 -0.101 0.000 1.088 254 D HN 0.616 nan 8.370 nan 0.000 0.425 255 R N 0.428 120.864 120.500 -0.108 0.000 2.127 255 R HA -0.141 4.199 4.340 -0.000 0.000 0.238 255 R C 0.696 176.957 176.300 -0.065 0.000 1.134 255 R CA 1.595 57.626 56.100 -0.114 0.000 0.975 255 R CB 0.249 30.505 30.300 -0.073 0.000 0.865 255 R HN 0.081 nan 8.270 nan 0.000 0.447 256 D N -0.421 119.956 120.400 -0.037 0.000 2.501 256 D HA 0.040 4.680 4.640 -0.000 0.000 0.224 256 D C -0.580 175.717 176.300 -0.005 0.000 1.202 256 D CA -0.073 53.919 54.000 -0.013 0.000 0.829 256 D CB 0.524 41.320 40.800 -0.008 0.000 1.023 256 D HN 0.123 nan 8.370 nan 0.000 0.499 257 K N 1.673 122.066 120.400 -0.011 0.000 2.270 257 K HA 0.186 4.506 4.320 -0.000 0.000 0.276 257 K C 0.566 177.183 176.600 0.029 0.000 1.023 257 K CA -0.209 56.081 56.287 0.005 0.000 0.955 257 K CB 0.988 33.489 32.500 0.002 0.000 0.975 257 K HN -0.015 nan 8.250 nan 0.000 0.471 258 S N 3.127 118.848 115.700 0.034 0.000 2.603 258 S HA 0.134 4.604 4.470 -0.000 0.000 0.268 258 S C 0.047 174.724 174.600 0.128 0.000 1.317 258 S CA -0.810 57.426 58.200 0.061 0.000 1.012 258 S CB 0.401 63.615 63.200 0.023 0.000 0.926 258 S HN 0.461 nan 8.310 nan 0.000 0.539 259 F N 1.990 121.920 119.950 -0.033 0.000 2.602 259 F HA 0.156 4.683 4.527 -0.000 0.000 0.385 259 F C 1.246 177.034 175.800 -0.020 0.000 1.063 259 F CA -1.521 56.465 58.000 -0.023 0.000 1.233 259 F CB -0.427 38.546 39.000 -0.046 0.000 1.067 259 F HN 0.750 nan 8.300 nan 0.000 0.564 260 I N 4.940 125.442 120.570 -0.115 0.000 2.300 260 I HA -0.317 3.853 4.170 -0.000 0.000 0.252 260 I C 1.632 177.465 176.117 -0.474 0.000 1.119 260 I CA 1.569 62.743 61.300 -0.210 0.000 1.384 260 I CB -0.004 38.002 38.000 0.010 0.000 1.062 260 I HN 0.655 nan 8.210 nan 0.000 0.426 261 L N -0.184 120.385 121.223 -1.090 0.000 2.607 261 L HA 0.007 4.346 4.340 -0.000 0.000 0.228 261 L C 2.036 178.516 176.870 -0.650 0.000 1.123 261 L CA -0.106 54.193 54.840 -0.903 0.000 0.890 261 L CB -0.246 41.226 42.059 -0.978 0.000 1.103 261 L HN 0.162 nan 8.230 nan 0.000 0.468 262 E N 1.932 121.840 120.200 -0.486 0.000 2.058 262 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 262 E C 1.869 178.301 176.600 -0.280 0.000 0.997 262 E CA 2.030 58.318 56.400 -0.187 0.000 0.801 262 E CB 0.019 29.698 29.700 -0.034 0.000 0.746 262 E HN 0.634 nan 8.360 nan 0.000 0.450 263 E N -0.979 118.965 120.200 -0.427 0.000 2.401 263 E HA -0.151 4.198 4.350 -0.000 0.000 0.199 263 E C 0.299 176.517 176.600 -0.637 0.000 1.023 263 E CA 0.729 56.821 56.400 -0.514 0.000 0.859 263 E CB -0.227 29.111 29.700 -0.602 0.000 0.780 263 E HN 0.317 nan 8.360 nan 0.000 0.523 267 K N 1.570 121.969 120.400 -0.001 0.000 2.155 267 K HA 0.111 4.430 4.320 -0.000 0.000 0.203 267 K C 2.013 178.669 176.600 0.093 0.000 1.052 267 K CA 0.935 57.249 56.287 0.044 0.000 0.948 267 K CB 0.044 32.586 32.500 0.071 0.000 0.728 267 K HN 0.151 nan 8.250 nan 0.000 0.448 268 I N 2.338 122.942 120.570 0.056 0.000 2.179 268 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 268 I C 1.787 178.022 176.117 0.196 0.000 1.088 268 I CA 1.208 62.583 61.300 0.126 0.000 1.357 268 I CB -0.470 37.425 38.000 -0.175 0.000 1.051 268 I HN 0.258 nan 8.210 nan 0.000 0.409 269 N N 0.153 118.895 118.700 0.070 0.000 2.149 269 N HA -0.181 4.558 4.740 -0.000 0.000 0.188 269 N C 1.962 177.498 175.510 0.043 0.000 1.019 269 N CA 1.564 54.643 53.050 0.048 0.000 0.857 269 N CB -0.398 38.095 38.487 0.010 0.000 0.997 269 N HN 0.260 nan 8.380 nan 0.000 0.426 270 S N -0.084 115.642 115.700 0.042 0.000 2.335 270 S HA -0.047 4.423 4.470 -0.000 0.000 0.217 270 S C 2.278 176.879 174.600 0.003 0.000 1.032 270 S CA 0.878 59.086 58.200 0.014 0.000 0.985 270 S CB -0.571 62.633 63.200 0.006 0.000 0.896 270 S HN 0.444 nan 8.310 nan 0.000 0.445 271 C N 0.648 119.963 119.300 0.025 0.000 2.425 271 C HA 0.081 4.541 4.460 -0.000 0.000 0.277 271 C C 2.001 176.834 174.990 -0.262 0.000 1.280 271 C CA 0.440 59.388 59.018 -0.116 0.000 1.744 271 C CB -1.712 25.948 27.740 -0.134 0.000 1.989 271 C HN 0.658 nan 8.230 nan 0.000 0.491 272 F N 1.481 121.422 119.950 -0.016 0.000 2.692 272 F HA 0.052 4.578 4.527 -0.000 0.000 0.303 272 F C 2.217 177.919 175.800 -0.163 0.000 1.114 272 F CA 0.504 58.486 58.000 -0.030 0.000 1.361 272 F CB -0.236 38.799 39.000 0.058 0.000 1.063 272 F HN 0.219 nan 8.300 nan 0.000 0.550 273 S N -0.541 115.127 115.700 -0.052 0.000 2.562 273 S HA 0.292 4.762 4.470 -0.000 0.000 0.221 273 S C 1.086 175.618 174.600 -0.114 0.000 0.975 273 S CA 0.019 58.147 58.200 -0.121 0.000 0.918 273 S CB -0.355 62.797 63.200 -0.081 0.000 0.772 273 S HN 0.120 nan 8.310 nan 0.000 0.531 274 A N 1.993 124.753 122.820 -0.100 0.000 2.313 274 A HA 0.535 4.854 4.320 -0.000 0.000 0.261 274 A C 0.876 178.426 177.584 -0.057 0.000 1.090 274 A CA -0.620 51.369 52.037 -0.079 0.000 0.807 274 A CB 0.216 19.164 19.000 -0.087 0.000 1.055 274 A HN 0.362 nan 8.150 nan 0.000 0.492 275 N N -0.403 118.271 118.700 -0.043 0.000 2.353 275 N HA 0.047 4.787 4.740 -0.000 0.000 0.185 275 N C 0.100 175.598 175.510 -0.020 0.000 1.098 275 N CA 1.062 54.096 53.050 -0.027 0.000 0.872 275 N CB 0.329 38.797 38.487 -0.031 0.000 0.970 275 N HN 0.830 nan 8.380 nan 0.000 0.467 276 T N -3.700 110.838 114.554 -0.027 0.000 2.907 276 T HA 0.395 4.745 4.350 -0.000 0.000 0.292 276 T C 1.291 175.974 174.700 -0.028 0.000 1.043 276 T CA -0.739 61.347 62.100 -0.024 0.000 1.003 276 T CB 1.920 70.771 68.868 -0.029 0.000 1.084 276 T HN -0.271 nan 8.240 nan 0.000 0.483 277 V N 1.423 121.327 119.914 -0.017 0.000 2.407 277 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 277 V C 2.613 178.680 176.094 -0.044 0.000 1.055 277 V CA 2.012 64.299 62.300 -0.022 0.000 1.049 277 V CB -1.033 30.786 31.823 -0.007 0.000 0.662 277 V HN 0.936 nan 8.190 nan 0.000 0.455 278 E N 0.244 120.421 120.200 -0.037 0.000 2.085 278 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 278 E C 2.215 178.783 176.600 -0.055 0.000 0.994 278 E CA 1.550 57.927 56.400 -0.039 0.000 0.801 278 E CB -0.216 29.467 29.700 -0.028 0.000 0.743 278 E HN 0.680 nan 8.360 nan 0.000 0.453 279 E N 0.062 120.226 120.200 -0.061 0.000 2.106 279 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 279 E C 2.079 178.610 176.600 -0.115 0.000 0.984 279 E CA 0.721 57.076 56.400 -0.074 0.000 0.806 279 E CB -0.082 29.578 29.700 -0.066 0.000 0.750 279 E HN 0.282 nan 8.360 nan 0.000 0.458 280 I N 0.975 121.455 120.570 -0.149 0.000 2.226 280 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 280 I C 2.332 178.299 176.117 -0.250 0.000 1.100 280 I CA 1.092 62.229 61.300 -0.272 0.000 1.374 280 I CB -0.216 37.575 38.000 -0.349 0.000 1.057 280 I HN 0.113 nan 8.210 nan 0.000 0.413 281 I N 0.581 121.059 120.570 -0.154 0.000 2.226 281 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 281 I C 2.621 178.686 176.117 -0.086 0.000 1.100 281 I CA 1.390 62.629 61.300 -0.103 0.000 1.374 281 I CB -0.289 37.676 38.000 -0.057 0.000 1.057 281 I HN 0.245 nan 8.210 nan 0.000 0.413 282 E N 1.516 121.668 120.200 -0.079 0.000 2.077 282 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 282 E C 1.865 178.425 176.600 -0.067 0.000 0.989 282 E CA 1.629 57.993 56.400 -0.060 0.000 0.800 282 E CB -0.146 29.522 29.700 -0.052 0.000 0.746 282 E HN 0.343 nan 8.360 nan 0.000 0.452 283 N N 0.137 118.779 118.700 -0.096 0.000 2.120 283 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 283 N C 1.914 177.375 175.510 -0.081 0.000 1.024 283 N CA 1.226 54.220 53.050 -0.093 0.000 0.852 283 N CB -0.343 38.066 38.487 -0.130 0.000 1.003 283 N HN 0.246 nan 8.380 nan 0.000 0.424 284 L N 0.684 121.843 121.223 -0.107 0.000 2.046 284 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 284 L C 2.551 179.401 176.870 -0.033 0.000 1.077 284 L CA 1.128 55.928 54.840 -0.066 0.000 0.747 284 L CB -0.380 41.632 42.059 -0.077 0.000 0.896 284 L HN 0.144 nan 8.230 nan 0.000 0.432 285 Q N -0.334 119.444 119.800 -0.037 0.000 2.084 285 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 285 Q C 2.233 178.224 176.000 -0.014 0.000 0.978 285 Q CA 1.576 57.366 55.803 -0.021 0.000 0.844 285 Q CB -0.031 28.694 28.738 -0.022 0.000 0.898 285 Q HN 0.343 nan 8.270 nan 0.000 0.426 286 Q N 0.223 120.011 119.800 -0.021 0.000 2.230 286 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 286 Q C 1.616 177.612 176.000 -0.006 0.000 0.963 286 Q CA 1.348 57.142 55.803 -0.014 0.000 0.866 286 Q CB -0.283 28.443 28.738 -0.021 0.000 0.931 286 Q HN 0.621 nan 8.270 nan 0.000 0.452 287 D N 0.035 120.433 120.400 -0.003 0.000 2.097 287 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 287 D C 1.069 177.382 176.300 0.021 0.000 0.989 287 D CA 1.815 55.823 54.000 0.013 0.000 0.827 287 D CB 0.103 40.918 40.800 0.026 0.000 0.966 287 D HN 0.387 nan 8.370 nan 0.000 0.456 288 G N 0.502 109.313 108.800 0.019 0.000 2.168 288 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.263 288 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.263 288 G C 0.472 175.393 174.900 0.035 0.000 0.977 288 G CA 1.080 46.193 45.100 0.021 0.000 0.659 288 G HN 0.729 nan 8.290 nan 0.000 0.533 289 S N -0.408 115.325 115.700 0.055 0.000 2.589 289 S HA 0.600 5.070 4.470 -0.000 0.000 0.265 289 S C 1.587 176.234 174.600 0.079 0.000 1.342 289 S CA 0.682 58.929 58.200 0.079 0.000 1.005 289 S CB 1.566 64.838 63.200 0.120 0.000 0.909 289 S HN 0.585 nan 8.310 nan 0.000 0.555 290 S N 0.474 116.231 115.700 0.094 0.000 2.365 290 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 290 S C 1.277 175.930 174.600 0.088 0.000 1.039 290 S CA 1.732 59.985 58.200 0.088 0.000 1.033 290 S CB -0.823 62.440 63.200 0.105 0.000 0.887 290 S HN 0.707 nan 8.310 nan 0.000 0.447 291 F N 2.303 122.224 119.950 -0.048 0.000 2.134 291 F HA -0.086 4.441 4.527 -0.001 0.000 0.299 291 F C 2.291 178.035 175.800 -0.093 0.000 1.097 291 F CA 1.111 59.018 58.000 -0.155 0.000 1.264 291 F CB -0.715 37.964 39.000 -0.535 0.000 1.001 291 F HN 0.170 nan 8.300 nan 0.000 0.479 292 A N 0.787 123.612 122.820 0.009 0.000 1.902 292 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 292 A C 2.270 179.807 177.584 -0.079 0.000 1.181 292 A CA 1.781 53.792 52.037 -0.044 0.000 0.623 292 A CB -1.191 17.840 19.000 0.052 0.000 0.818 292 A HN 0.495 nan 8.150 nan 0.000 0.443 293 L N -0.896 120.304 121.223 -0.039 0.000 2.141 293 L HA -0.179 4.160 4.340 -0.000 0.000 0.209 293 L C 2.485 179.329 176.870 -0.043 0.000 1.094 293 L CA 1.477 56.300 54.840 -0.027 0.000 0.763 293 L CB -0.713 41.344 42.059 -0.002 0.000 0.908 293 L HN 0.456 nan 8.230 nan 0.000 0.437 294 E N -0.249 119.905 120.200 -0.076 0.000 2.077 294 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 294 E C 2.341 178.889 176.600 -0.086 0.000 0.989 294 E CA 1.019 57.376 56.400 -0.072 0.000 0.800 294 E CB 0.040 29.694 29.700 -0.078 0.000 0.746 294 E HN 0.413 nan 8.360 nan 0.000 0.452 295 Q N 0.321 120.011 119.800 -0.183 0.000 2.187 295 Q HA -0.059 4.280 4.340 -0.000 0.000 0.199 295 Q C 2.354 178.363 176.000 0.015 0.000 0.957 295 Q CA 0.554 56.308 55.803 -0.082 0.000 0.857 295 Q CB -0.284 28.377 28.738 -0.128 0.000 0.929 295 Q HN 0.344 nan 8.270 nan 0.000 0.453 296 L N 1.125 122.342 121.223 -0.009 0.000 2.013 296 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 296 L C 2.497 179.377 176.870 0.017 0.000 1.073 296 L CA 1.770 56.613 54.840 0.005 0.000 0.753 296 L CB -0.189 41.863 42.059 -0.012 0.000 0.890 296 L HN 0.128 nan 8.230 nan 0.000 0.432 297 K N -0.888 119.518 120.400 0.010 0.000 2.074 297 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 297 K C 1.832 178.455 176.600 0.039 0.000 1.048 297 K CA 2.055 58.356 56.287 0.023 0.000 0.926 297 K CB -0.102 32.408 32.500 0.017 0.000 0.713 297 K HN 0.301 nan 8.250 nan 0.000 0.444 298 V N 1.170 121.107 119.914 0.039 0.000 2.307 298 V HA -0.249 3.870 4.120 -0.000 0.000 0.245 298 V C 2.206 178.338 176.094 0.064 0.000 1.045 298 V CA 1.817 64.149 62.300 0.053 0.000 1.024 298 V CB -0.336 31.518 31.823 0.052 0.000 0.651 298 V HN 0.323 nan 8.190 nan 0.000 0.449 299 I N 0.531 121.139 120.570 0.063 0.000 2.208 299 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 299 I C 2.086 178.238 176.117 0.057 0.000 1.097 299 I CA 1.956 63.294 61.300 0.063 0.000 1.363 299 I CB -0.560 37.484 38.000 0.073 0.000 1.051 299 I HN 0.410 nan 8.210 nan 0.000 0.413 300 N N 0.126 118.861 118.700 0.057 0.000 2.520 300 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 300 N C 0.443 176.020 175.510 0.113 0.000 1.068 300 N CA 0.478 53.568 53.050 0.067 0.000 0.911 300 N CB 0.167 38.686 38.487 0.052 0.000 0.961 300 N HN 0.351 nan 8.380 nan 0.000 0.446 304 P HA -0.029 nan 4.420 nan 0.000 0.217 304 P C 1.479 178.693 177.300 -0.143 0.000 1.150 304 P CA 1.427 64.431 63.100 -0.161 0.000 0.832 304 P CB 0.037 31.699 31.700 -0.063 0.000 0.787 305 T N -0.918 113.544 114.554 -0.153 0.000 2.708 305 T HA -0.122 4.227 4.350 -0.000 0.000 0.266 305 T C 1.976 176.574 174.700 -0.169 0.000 1.037 305 T CA 1.798 63.818 62.100 -0.132 0.000 1.146 305 T CB -0.985 67.837 68.868 -0.076 0.000 0.865 305 T HN 0.081 nan 8.240 nan 0.000 0.435 306 S N 1.443 117.027 115.700 -0.194 0.000 2.365 306 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 306 S C 2.042 176.590 174.600 -0.087 0.000 1.039 306 S CA 1.041 59.160 58.200 -0.135 0.000 1.033 306 S CB -0.583 62.511 63.200 -0.176 0.000 0.887 306 S HN 0.348 nan 8.310 nan 0.000 0.447 307 L N 1.110 122.269 121.223 -0.106 0.000 2.012 307 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 307 L C 2.517 179.378 176.870 -0.015 0.000 1.073 307 L CA 1.358 56.172 54.840 -0.043 0.000 0.748 307 L CB -0.478 41.555 42.059 -0.042 0.000 0.891 307 L HN 0.258 nan 8.230 nan 0.000 0.431 308 K N 0.043 120.419 120.400 -0.041 0.000 2.057 308 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 308 K C 2.099 178.698 176.600 -0.001 0.000 1.050 308 K CA 1.240 57.513 56.287 -0.023 0.000 0.935 308 K CB -0.209 32.269 32.500 -0.037 0.000 0.715 308 K HN 0.255 nan 8.250 nan 0.000 0.439 309 I N 1.083 121.627 120.570 -0.042 0.000 2.163 309 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 309 I C 2.242 178.395 176.117 0.059 0.000 1.085 309 I CA 1.391 62.681 61.300 -0.016 0.000 1.347 309 I CB -0.403 37.450 38.000 -0.245 0.000 1.044 309 I HN 0.178 nan 8.210 nan 0.000 0.408 310 T N 0.943 115.522 114.554 0.042 0.000 2.746 310 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 310 T C 1.820 176.560 174.700 0.068 0.000 1.039 310 T CA 1.203 63.346 62.100 0.071 0.000 1.142 310 T CB -0.294 68.615 68.868 0.068 0.000 0.866 310 T HN 0.156 nan 8.240 nan 0.000 0.444 311 L N 1.362 122.635 121.223 0.084 0.000 2.017 311 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 311 L C 2.504 179.434 176.870 0.100 0.000 1.073 311 L CA 1.771 56.687 54.840 0.126 0.000 0.745 311 L CB -0.557 41.574 42.059 0.121 0.000 0.894 311 L HN 0.071 nan 8.230 nan 0.000 0.432 312 R N -0.997 119.536 120.500 0.053 0.000 2.075 312 R HA -0.207 4.133 4.340 -0.000 0.000 0.232 312 R C 2.391 178.705 176.300 0.024 0.000 1.126 312 R CA 1.690 57.764 56.100 -0.043 0.000 0.963 312 R CB -0.392 29.762 30.300 -0.242 0.000 0.858 312 R HN 0.625 nan 8.270 nan 0.000 0.435 313 Q N 0.375 120.288 119.800 0.187 0.000 2.061 313 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 313 Q C 0.242 176.279 176.000 0.060 0.000 0.984 313 Q CA 1.121 57.041 55.803 0.196 0.000 0.846 313 Q CB -0.070 28.735 28.738 0.111 0.000 0.902 313 Q HN 0.195 nan 8.270 nan 0.000 0.421 317 G N 1.710 110.543 108.800 0.056 0.000 2.448 317 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 317 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 317 G C 1.570 176.498 174.900 0.047 0.000 1.127 317 G CA 1.458 46.598 45.100 0.067 0.000 0.766 317 G HN 0.316 nan 8.290 nan 0.000 0.552 318 S N 0.669 116.384 115.700 0.025 0.000 2.465 318 S HA -0.085 4.385 4.470 -0.000 0.000 0.241 318 S C 1.897 176.513 174.600 0.027 0.000 1.000 318 S CA 1.626 59.836 58.200 0.017 0.000 0.964 318 S CB -0.258 62.986 63.200 0.074 0.000 0.763 318 S HN 0.639 nan 8.310 nan 0.000 0.512 319 S N -0.709 115.019 115.700 0.048 0.000 2.749 319 S HA 0.455 4.925 4.470 -0.000 0.000 0.246 319 S C -0.176 174.467 174.600 0.073 0.000 1.023 319 S CA -0.869 57.361 58.200 0.051 0.000 1.012 319 S CB 0.099 63.323 63.200 0.040 0.000 0.942 319 S HN 0.379 nan 8.310 nan 0.000 0.531 320 K N 1.999 122.463 120.400 0.106 0.000 2.208 320 K HA 0.511 4.831 4.320 -0.000 0.000 0.247 320 K C 0.134 176.857 176.600 0.206 0.000 0.953 320 K CA -0.582 55.782 56.287 0.127 0.000 0.837 320 K CB 1.650 34.221 32.500 0.119 0.000 1.131 320 K HN 0.384 nan 8.250 nan 0.000 0.431 321 T N -0.964 113.661 114.554 0.117 0.000 2.766 321 T HA 0.025 4.375 4.350 -0.000 0.000 0.295 321 T C 1.240 175.847 174.700 -0.154 0.000 1.024 321 T CA -0.610 61.510 62.100 0.033 0.000 1.018 321 T CB 0.473 69.306 68.868 -0.058 0.000 1.002 321 T HN 0.448 nan 8.240 nan 0.000 0.532 322 L N 0.926 121.769 121.223 -0.635 0.000 2.012 322 L HA -0.081 4.258 4.340 -0.000 0.000 0.210 322 L C 2.852 179.471 176.870 -0.418 0.000 1.073 322 L CA 1.806 56.182 54.840 -0.772 0.000 0.748 322 L CB -1.286 40.187 42.059 -0.977 0.000 0.891 322 L HN 0.836 nan 8.230 nan 0.000 0.431 323 Q N -0.627 118.904 119.800 -0.449 0.000 2.061 323 Q HA -0.252 4.088 4.340 -0.000 0.000 0.204 323 Q C 2.135 178.098 176.000 -0.063 0.000 0.984 323 Q CA 2.120 57.621 55.803 -0.503 0.000 0.846 323 Q CB -0.213 28.139 28.738 -0.644 0.000 0.902 323 Q HN 0.648 nan 8.270 nan 0.000 0.421 324 E N -0.131 120.050 120.200 -0.030 0.000 2.077 324 E HA -0.171 4.178 4.350 -0.000 0.000 0.193 324 E C 2.107 178.755 176.600 0.080 0.000 0.989 324 E CA 1.245 57.681 56.400 0.061 0.000 0.800 324 E CB 0.012 29.745 29.700 0.056 0.000 0.746 324 E HN 0.117 nan 8.360 nan 0.000 0.452 325 V N 1.437 121.384 119.914 0.055 0.000 2.287 325 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 325 V C 2.298 178.424 176.094 0.053 0.000 1.053 325 V CA 1.594 63.938 62.300 0.073 0.000 1.027 325 V CB -0.418 31.472 31.823 0.111 0.000 0.646 325 V HN 0.275 nan 8.190 nan 0.000 0.447 326 L N -0.642 120.606 121.223 0.041 0.000 2.083 326 L HA -0.100 4.239 4.340 -0.000 0.000 0.209 326 L C 1.623 178.627 176.870 0.223 0.000 1.083 326 L CA 0.871 55.758 54.840 0.078 0.000 0.752 326 L CB -0.940 41.242 42.059 0.205 0.000 0.899 326 L HN 0.336 nan 8.230 nan 0.000 0.433 330 Y N 2.876 123.333 120.300 0.261 0.000 2.181 330 Y HA -0.085 4.466 4.550 0.002 0.000 0.288 330 Y C 2.140 178.064 175.900 0.039 0.000 1.146 330 Y CA 2.168 60.429 58.100 0.269 0.000 1.164 330 Y CB 0.082 38.664 38.460 0.203 0.000 0.982 330 Y HN -0.119 nan 8.280 nan 0.000 0.515 331 R N -0.130 120.309 120.500 -0.101 0.000 2.083 331 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 331 R C 2.322 178.415 176.300 -0.346 0.000 1.137 331 R CA 1.971 57.932 56.100 -0.231 0.000 0.951 331 R CB -0.655 29.557 30.300 -0.147 0.000 0.851 331 R HN 0.362 nan 8.270 nan 0.000 0.434 332 L N 0.614 121.581 121.223 -0.426 0.000 2.012 332 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 332 L C 2.720 179.375 176.870 -0.358 0.000 1.073 332 L CA 1.718 56.181 54.840 -0.630 0.000 0.748 332 L CB -0.787 40.464 42.059 -1.346 0.000 0.891 332 L HN 0.351 nan 8.230 nan 0.000 0.431 333 S N -0.734 114.841 115.700 -0.209 0.000 2.370 333 S HA -0.223 4.247 4.470 -0.000 0.000 0.226 333 S C 1.941 176.268 174.600 -0.455 0.000 1.033 333 S CA 0.930 58.888 58.200 -0.404 0.000 1.011 333 S CB -0.343 62.325 63.200 -0.887 0.000 0.852 333 S HN 0.405 nan 8.310 nan 0.000 0.457 334 Q N 1.471 120.995 119.800 -0.461 0.000 2.123 334 Q HA 0.210 4.550 4.340 -0.000 0.000 0.199 334 Q C 2.641 178.497 176.000 -0.239 0.000 0.966 334 Q CA 1.456 57.054 55.803 -0.341 0.000 0.845 334 Q CB -1.058 27.438 28.738 -0.404 0.000 0.907 334 Q HN 0.728 nan 8.270 nan 0.000 0.439 335 A N 0.669 123.330 122.820 -0.265 0.000 1.902 335 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 335 A C 1.622 179.098 177.584 -0.179 0.000 1.181 335 A CA 0.701 52.565 52.037 -0.288 0.000 0.623 335 A CB -0.748 17.978 19.000 -0.457 0.000 0.818 335 A HN 0.401 nan 8.150 nan 0.000 0.443 339 G N -0.286 108.626 108.800 0.187 0.000 2.543 339 G HA2 0.114 4.074 3.960 -0.000 0.000 0.290 339 G HA3 0.114 4.074 3.960 -0.000 0.000 0.290 339 G C 0.452 175.572 174.900 0.367 0.000 1.310 339 G CA -0.104 45.144 45.100 0.247 0.000 1.025 339 G HN 0.159 nan 8.290 nan 0.000 0.502 340 H N -0.865 118.359 119.070 0.258 0.000 2.431 340 H HA -0.001 4.554 4.556 -0.000 0.000 0.295 340 H C 1.330 176.866 175.328 0.346 0.000 1.038 340 H CA 1.498 57.717 56.048 0.285 0.000 1.360 340 H CB 0.175 30.059 29.762 0.204 0.000 1.433 340 H HN 0.391 nan 8.280 nan 0.000 0.536 341 D N 0.497 121.132 120.400 0.393 0.000 2.144 341 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 341 D C 2.004 178.480 176.300 0.294 0.000 0.978 341 D CA 0.571 54.834 54.000 0.438 0.000 0.833 341 D CB -0.667 40.379 40.800 0.410 0.000 0.961 341 D HN 0.316 nan 8.370 nan 0.000 0.470 342 F N 1.691 121.640 119.950 -0.002 0.000 2.095 342 F HA -0.234 4.293 4.527 0.000 0.000 0.298 342 F C 2.301 177.969 175.800 -0.220 0.000 1.104 342 F CA 1.682 59.585 58.000 -0.161 0.000 1.232 342 F CB -0.284 38.503 39.000 -0.356 0.000 0.987 342 F HN 0.100 nan 8.300 nan 0.000 0.475 343 H N -0.799 118.222 119.070 -0.081 0.000 2.389 343 H HA -0.109 4.447 4.556 -0.001 0.000 0.299 343 H C 2.027 177.216 175.328 -0.231 0.000 1.081 343 H CA 1.527 57.438 56.048 -0.228 0.000 1.345 343 H CB -0.521 29.200 29.762 -0.069 0.000 1.393 343 H HN 0.351 nan 8.280 nan 0.000 0.520 344 E N 1.224 121.350 120.200 -0.123 0.000 2.072 344 E HA -0.071 4.278 4.350 -0.000 0.000 0.191 344 E C 2.584 179.109 176.600 -0.125 0.000 0.985 344 E CA 1.212 57.518 56.400 -0.158 0.000 0.801 344 E CB -0.571 28.983 29.700 -0.243 0.000 0.750 344 E HN 0.408 nan 8.360 nan 0.000 0.452 345 G N 0.199 109.023 108.800 0.040 0.000 2.418 345 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 345 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 345 G C 1.741 176.596 174.900 -0.074 0.000 1.158 345 G CA 1.055 46.220 45.100 0.109 0.000 0.771 345 G HN 0.256 nan 8.290 nan 0.000 0.545 346 V N 0.773 120.543 119.914 -0.238 0.000 2.332 346 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 346 V C 2.802 178.805 176.094 -0.151 0.000 1.055 346 V CA 2.140 64.286 62.300 -0.258 0.000 1.038 346 V CB -0.481 31.067 31.823 -0.459 0.000 0.651 346 V HN 0.400 nan 8.190 nan 0.000 0.450 347 R N 0.252 120.666 120.500 -0.142 0.000 2.080 347 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 347 R C 2.310 178.553 176.300 -0.094 0.000 1.137 347 R CA 1.966 58.004 56.100 -0.103 0.000 0.943 347 R CB -0.490 29.751 30.300 -0.098 0.000 0.846 347 R HN 0.478 nan 8.270 nan 0.000 0.431 348 A N 0.010 122.760 122.820 -0.116 0.000 1.898 348 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 348 A C 2.225 179.765 177.584 -0.073 0.000 1.181 348 A CA 1.585 53.552 52.037 -0.116 0.000 0.620 348 A CB -0.266 18.619 19.000 -0.191 0.000 0.819 348 A HN 0.262 nan 8.150 nan 0.000 0.442 349 V N -0.892 118.990 119.914 -0.054 0.000 2.500 349 V HA 0.002 4.122 4.120 -0.000 0.000 0.243 349 V C 2.257 178.335 176.094 -0.026 0.000 1.039 349 V CA 1.446 63.731 62.300 -0.025 0.000 1.053 349 V CB -0.316 31.509 31.823 0.004 0.000 0.695 349 V HN 0.498 nan 8.190 nan 0.000 0.463 350 L N -1.460 119.740 121.223 -0.040 0.000 2.425 350 L HA 0.245 4.585 4.340 -0.000 0.000 0.215 350 L C 1.955 178.810 176.870 -0.025 0.000 1.065 350 L CA 0.653 55.477 54.840 -0.028 0.000 0.842 350 L CB 0.123 42.160 42.059 -0.036 0.000 1.033 350 L HN 0.223 nan 8.230 nan 0.000 0.474 351 I N -0.520 120.026 120.570 -0.039 0.000 2.726 351 I HA -0.049 4.120 4.170 -0.000 0.000 0.243 351 I C 1.569 177.669 176.117 -0.029 0.000 1.082 351 I CA 0.668 61.949 61.300 -0.031 0.000 1.447 351 I CB 0.003 37.978 38.000 -0.041 0.000 1.250 351 I HN 0.064 nan 8.210 nan 0.000 0.453 352 D N 1.122 121.498 120.400 -0.039 0.000 2.289 352 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 352 D C 0.395 176.675 176.300 -0.034 0.000 0.966 352 D CA 0.429 54.407 54.000 -0.037 0.000 0.868 352 D CB 0.031 40.803 40.800 -0.046 0.000 0.943 352 D HN 0.191 nan 8.370 nan 0.000 0.514 353 K N 0.838 121.217 120.400 -0.036 0.000 3.035 353 K HA -0.199 4.121 4.320 -0.000 0.000 0.262 353 K C -0.254 176.327 176.600 -0.032 0.000 1.024 353 K CA 0.928 57.197 56.287 -0.030 0.000 0.748 353 K CB -1.455 31.032 32.500 -0.021 0.000 1.247 353 K HN 0.294 nan 8.250 nan 0.000 0.482 354 D N -0.757 119.616 120.400 -0.044 0.000 2.349 354 D HA -0.038 4.601 4.640 -0.000 0.000 0.214 354 D C 0.111 176.381 176.300 -0.049 0.000 1.063 354 D CA 0.215 54.188 54.000 -0.045 0.000 0.847 354 D CB 0.257 41.026 40.800 -0.051 0.000 0.933 354 D HN 0.134 nan 8.370 nan 0.000 0.513 355 Q N -1.058 118.712 119.800 -0.050 0.000 2.408 355 Q HA -0.227 4.113 4.340 -0.000 0.000 0.290 355 Q C 0.441 176.397 176.000 -0.073 0.000 1.221 355 Q CA 1.120 56.896 55.803 -0.045 0.000 0.895 355 Q CB -3.335 25.392 28.738 -0.018 0.000 1.241 355 Q HN 0.478 nan 8.270 nan 0.000 0.494 356 S N 0.669 116.299 115.700 -0.117 0.000 2.139 356 S HA 0.365 4.835 4.470 -0.000 0.000 0.183 356 S C -2.242 172.204 174.600 -0.258 0.000 1.473 356 S CA -1.101 57.009 58.200 -0.151 0.000 1.263 356 S CB 0.672 63.810 63.200 -0.103 0.000 1.170 356 S HN 0.487 nan 8.310 nan 0.000 0.430 357 P HA 0.211 nan 4.420 nan 0.000 0.271 357 P C -0.925 175.920 177.300 -0.757 0.000 1.216 357 P CA -0.279 62.360 63.100 -0.769 0.000 0.776 357 P CB 0.690 31.467 31.700 -1.539 0.000 0.881 358 K N 2.935 123.036 120.400 -0.497 0.000 2.354 358 K HA 0.227 4.546 4.320 -0.000 0.000 0.257 358 K C -0.442 176.120 176.600 -0.064 0.000 1.062 358 K CA -0.424 55.706 56.287 -0.263 0.000 0.971 358 K CB -0.033 32.413 32.500 -0.089 0.000 1.305 358 K HN 0.523 nan 8.250 nan 0.000 0.449 359 W N 0.776 122.153 121.300 0.127 0.000 2.184 359 W HA 0.384 5.043 4.660 -0.000 0.000 0.338 359 W C 0.842 177.343 176.519 -0.030 0.000 1.257 359 W CA -0.580 56.855 57.345 0.150 0.000 1.243 359 W CB 0.676 30.197 29.460 0.102 0.000 1.122 359 W HN 0.281 nan 8.180 nan 0.000 0.585 360 K N 3.220 123.702 120.400 0.137 0.000 2.652 360 K HA 0.300 4.619 4.320 -0.000 0.000 0.249 360 K C -2.807 173.798 176.600 0.009 0.000 0.986 360 K CA -1.705 54.495 56.287 -0.144 0.000 0.867 360 K CB 1.138 33.245 32.500 -0.655 0.000 1.201 360 K HN 0.302 nan 8.250 nan 0.000 0.450 361 P HA 0.221 nan 4.420 nan 0.000 0.271 361 P C 0.277 177.635 177.300 0.096 0.000 1.218 361 P CA -0.012 63.113 63.100 0.042 0.000 0.780 361 P CB 1.470 33.191 31.700 0.037 0.000 0.901 362 A N 2.215 125.090 122.820 0.091 0.000 2.072 362 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 362 A C 0.400 178.050 177.584 0.109 0.000 1.156 362 A CA 0.908 53.029 52.037 0.140 0.000 0.701 362 A CB -0.279 18.779 19.000 0.096 0.000 0.816 362 A HN 0.488 nan 8.150 nan 0.000 0.458 363 D N -1.074 119.365 120.400 0.064 0.000 2.362 363 D HA 0.447 5.086 4.640 -0.000 0.000 0.247 363 D C 0.955 177.270 176.300 0.026 0.000 1.050 363 D CA -0.530 53.496 54.000 0.044 0.000 0.839 363 D CB 1.512 42.331 40.800 0.031 0.000 1.283 363 D HN 0.012 nan 8.370 nan 0.000 0.477 364 L N 1.379 122.611 121.223 0.015 0.000 2.081 364 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 364 L C 2.350 179.221 176.870 0.002 0.000 1.080 364 L CA 1.360 56.201 54.840 0.001 0.000 0.754 364 L CB -0.178 41.878 42.059 -0.005 0.000 0.893 364 L HN 0.438 nan 8.230 nan 0.000 0.433 365 K N 0.603 121.006 120.400 0.005 0.000 2.113 365 K HA -0.227 4.092 4.320 -0.000 0.000 0.208 365 K C 1.552 178.157 176.600 0.008 0.000 1.047 365 K CA 1.754 58.043 56.287 0.005 0.000 0.928 365 K CB 0.025 32.528 32.500 0.006 0.000 0.716 365 K HN 0.404 nan 8.250 nan 0.000 0.446 366 E N 0.157 120.365 120.200 0.013 0.000 2.502 366 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 366 E C -0.577 176.034 176.600 0.019 0.000 1.062 366 E CA -0.113 56.296 56.400 0.016 0.000 0.867 366 E CB 0.683 30.394 29.700 0.019 0.000 0.888 366 E HN 0.001 nan 8.360 nan 0.000 0.510 367 V N 2.914 122.835 119.914 0.013 0.000 2.322 367 V HA 0.063 4.183 4.120 -0.000 0.000 0.258 367 V C 0.618 176.719 176.094 0.012 0.000 1.074 367 V CA -0.443 61.865 62.300 0.012 0.000 0.909 367 V CB 0.179 31.997 31.823 -0.007 0.000 1.090 367 V HN 0.200 nan 8.190 nan 0.000 0.486 368 T N 0.930 115.498 114.554 0.023 0.000 2.849 368 T HA 0.272 4.622 4.350 -0.000 0.000 0.284 368 T C 1.071 175.784 174.700 0.022 0.000 1.004 368 T CA -0.567 61.545 62.100 0.019 0.000 1.021 368 T CB 1.459 70.341 68.868 0.023 0.000 1.013 368 T HN 0.481 nan 8.240 nan 0.000 0.527 369 E N 0.545 120.752 120.200 0.011 0.000 2.085 369 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 369 E C 1.913 178.528 176.600 0.025 0.000 0.994 369 E CA 1.574 57.978 56.400 0.007 0.000 0.801 369 E CB -0.285 29.411 29.700 -0.007 0.000 0.743 369 E HN 0.896 nan 8.360 nan 0.000 0.453 370 E N 1.078 121.296 120.200 0.030 0.000 2.077 370 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 370 E C 1.735 178.378 176.600 0.071 0.000 0.989 370 E CA 1.505 57.929 56.400 0.040 0.000 0.800 370 E CB -0.201 29.516 29.700 0.029 0.000 0.746 370 E HN 0.103 nan 8.360 nan 0.000 0.452 371 D N -0.633 119.817 120.400 0.082 0.000 2.104 371 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 371 D C 1.870 178.326 176.300 0.258 0.000 0.994 371 D CA 1.024 55.109 54.000 0.140 0.000 0.830 371 D CB -0.275 40.599 40.800 0.124 0.000 0.959 371 D HN 0.243 nan 8.370 nan 0.000 0.452 372 L N 0.790 122.115 121.223 0.170 0.000 1.989 372 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 372 L C 2.022 179.079 176.870 0.312 0.000 1.071 372 L CA 1.771 56.724 54.840 0.189 0.000 0.749 372 L CB -1.344 40.757 42.059 0.069 0.000 0.890 372 L HN 0.068 nan 8.230 nan 0.000 0.431 373 N N -0.228 118.576 118.700 0.173 0.000 2.094 373 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 373 N C 1.572 177.197 175.510 0.193 0.000 1.023 373 N CA 1.515 54.656 53.050 0.151 0.000 0.857 373 N CB -0.245 38.278 38.487 0.060 0.000 1.013 373 N HN 0.384 nan 8.380 nan 0.000 0.426 374 N N -0.307 118.482 118.700 0.149 0.000 2.149 374 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 374 N C 1.273 176.790 175.510 0.012 0.000 1.019 374 N CA 1.020 54.107 53.050 0.062 0.000 0.857 374 N CB -0.595 37.892 38.487 0.001 0.000 0.997 374 N HN 0.544 nan 8.380 nan 0.000 0.426 375 H N -1.020 118.050 119.070 0.000 0.000 2.423 375 H HA 0.060 4.615 4.556 -0.000 0.000 0.297 375 H C 1.186 176.340 175.328 -0.290 0.000 1.075 375 H CA 1.016 56.957 56.048 -0.179 0.000 1.342 375 H CB -0.236 29.351 29.762 -0.291 0.000 1.395 375 H HN 0.226 nan 8.280 nan 0.000 0.530 376 F N 0.706 120.665 119.950 0.015 0.000 2.789 376 F HA 0.100 4.627 4.527 -0.000 0.000 0.300 376 F C 0.894 176.677 175.800 -0.029 0.000 1.132 376 F CA 0.011 57.992 58.000 -0.030 0.000 1.404 376 F CB 0.118 39.099 39.000 -0.032 0.000 1.114 376 F HN -0.141 nan 8.300 nan 0.000 0.584 377 K N 0.945 121.405 120.400 0.100 0.000 2.436 377 K HA 0.058 4.378 4.320 -0.000 0.000 0.275 377 K C 0.736 177.347 176.600 0.019 0.000 0.999 377 K CA -0.126 56.191 56.287 0.051 0.000 0.980 377 K CB 0.694 33.206 32.500 0.020 0.000 0.919 377 K HN -0.046 nan 8.250 nan 0.000 0.484 378 S N 2.216 117.931 115.700 0.025 0.000 2.560 378 S HA 0.008 4.478 4.470 -0.000 0.000 0.284 378 S C 0.950 175.552 174.600 0.004 0.000 1.327 378 S CA -0.410 57.800 58.200 0.016 0.000 1.055 378 S CB 0.267 63.475 63.200 0.014 0.000 0.868 378 S HN 0.513 nan 8.310 nan 0.000 0.506 379 L N 4.615 125.846 121.223 0.012 0.000 2.611 379 L HA 0.278 4.618 4.340 -0.000 0.000 0.229 379 L C 1.725 178.601 176.870 0.010 0.000 1.137 379 L CA 0.270 55.118 54.840 0.014 0.000 0.901 379 L CB -1.274 40.814 42.059 0.049 0.000 1.098 379 L HN 1.128 nan 8.230 nan 0.000 0.456 380 G N 1.121 109.921 108.800 -0.001 0.000 2.561 380 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.289 380 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.289 380 G C 0.934 175.821 174.900 -0.022 0.000 1.169 380 G CA 0.577 45.670 45.100 -0.011 0.000 0.980 380 G HN 0.414 nan 8.290 nan 0.000 0.550 381 S N -0.590 115.099 115.700 -0.019 0.000 2.522 381 S HA 0.247 4.717 4.470 -0.000 0.000 0.227 381 S C 2.005 176.587 174.600 -0.030 0.000 0.986 381 S CA 1.680 59.863 58.200 -0.029 0.000 0.929 381 S CB 0.225 63.415 63.200 -0.016 0.000 0.769 381 S HN 0.952 nan 8.310 nan 0.000 0.529 382 S N 1.503 117.200 115.700 -0.005 0.000 2.593 382 S HA 0.148 4.618 4.470 -0.000 0.000 0.217 382 S C 0.158 174.786 174.600 0.047 0.000 0.966 382 S CA -0.251 57.963 58.200 0.023 0.000 0.914 382 S CB -0.259 62.979 63.200 0.063 0.000 0.776 382 S HN 0.504 nan 8.310 nan 0.000 0.523 383 D N 1.749 122.155 120.400 0.009 0.000 2.419 383 D HA 0.050 4.690 4.640 -0.000 0.000 0.236 383 D C -0.076 176.130 176.300 -0.157 0.000 1.165 383 D CA -0.059 53.944 54.000 0.005 0.000 0.882 383 D CB 0.347 41.124 40.800 -0.038 0.000 1.201 383 D HN 0.071 nan 8.370 nan 0.000 0.443 384 L N 1.966 123.059 121.223 -0.216 0.000 2.418 384 L HA 0.132 4.472 4.340 -0.000 0.000 0.274 384 L C -0.302 176.308 176.870 -0.434 0.000 1.135 384 L CA 0.292 54.863 54.840 -0.449 0.000 0.870 384 L CB 0.194 42.003 42.059 -0.416 0.000 1.154 384 L HN 0.068 nan 8.230 nan 0.000 0.462 385 K N 4.717 124.795 120.400 -0.536 0.000 2.395 385 K HA 0.525 4.845 4.320 -0.000 0.000 0.247 385 K C -0.224 176.054 176.600 -0.536 0.000 0.973 385 K CA -0.343 55.683 56.287 -0.435 0.000 0.828 385 K CB 1.558 33.858 32.500 -0.333 0.000 1.272 385 K HN 0.422 nan 8.250 nan 0.000 0.439 386 F N 0.138 120.152 119.950 0.106 0.000 2.683 386 F HA 0.574 5.101 4.527 -0.001 0.000 0.306 386 F C 0.715 176.552 175.800 0.062 0.000 1.102 386 F CA -0.181 57.862 58.000 0.073 0.000 1.244 386 F CB 1.003 40.030 39.000 0.044 0.000 1.029 386 F HN 0.696 nan 8.300 nan 0.000 0.545 387 A N -0.458 122.524 122.820 0.271 0.000 2.588 387 A HA 0.742 5.062 4.320 -0.000 0.000 0.290 387 A C -0.377 177.324 177.584 0.194 0.000 1.136 387 A CA -0.270 51.763 52.037 -0.006 0.000 0.681 387 A CB 0.104 18.827 19.000 -0.461 0.000 1.282 387 A HN 0.062 nan 8.150 nan 0.000 0.421 388 E N 0.108 120.392 120.200 0.140 0.000 2.408 388 E HA 0.255 4.604 4.350 -0.000 0.000 0.259 388 E C 0.566 177.409 176.600 0.404 0.000 1.110 388 E CA 0.183 56.744 56.400 0.268 0.000 0.929 388 E CB -0.128 29.733 29.700 0.268 0.000 0.971 388 E HN 0.589 nan 8.360 nan 0.000 0.438 389 N N -0.080 118.806 118.700 0.310 0.000 2.137 389 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 389 N C 1.931 177.614 175.510 0.287 0.000 1.017 389 N CA 1.839 55.095 53.050 0.343 0.000 0.859 389 N CB -0.460 38.132 38.487 0.175 0.000 1.002 389 N HN 0.724 nan 8.380 nan 0.000 0.428 390 L N -1.863 119.444 121.223 0.139 0.000 2.353 390 L HA -0.019 4.321 4.340 -0.000 0.000 0.220 390 L C 1.623 178.387 176.870 -0.177 0.000 1.133 390 L CA 1.312 56.134 54.840 -0.029 0.000 0.798 390 L CB -1.309 40.680 42.059 -0.116 0.000 0.922 390 L HN 0.013 nan 8.230 nan 0.000 0.445 391 Y N -0.688 119.486 120.300 -0.209 0.000 2.574 391 Y HA 0.114 4.663 4.550 -0.002 0.000 0.294 391 Y C 0.464 176.030 175.900 -0.556 0.000 1.142 391 Y CA 0.260 58.077 58.100 -0.471 0.000 1.314 391 Y CB -0.228 37.789 38.460 -0.739 0.000 0.991 391 Y HN 0.116 nan 8.280 nan 0.000 0.555 392 F N -0.500 119.526 119.950 0.126 0.000 2.522 392 F HA 0.362 4.889 4.527 -0.000 0.000 0.324 392 F C 0.400 176.228 175.800 0.047 0.000 1.077 392 F CA -1.676 56.378 58.000 0.089 0.000 0.944 392 F CB 0.938 39.989 39.000 0.085 0.000 1.175 392 F HN -0.230 nan 8.300 nan 0.000 0.468 393 Q N 0.000 119.936 119.800 0.227 0.000 2.315 393 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 393 Q CA 0.000 55.882 55.803 0.132 0.000 1.022 393 Q CB 0.000 28.799 28.738 0.102 0.000 1.108 393 Q HN 0.000 nan 8.270 nan 0.000 0.481