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 3e8e_1_E DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.602 176.600 0.003 0.000 0.988 7 K CA 0.000 56.288 56.287 0.002 0.000 0.838 7 K CB 0.000 32.500 32.500 0.000 0.000 1.064 8 K N 0.360 120.764 120.400 0.006 0.000 2.574 8 K HA 0.302 4.625 4.320 0.004 0.000 0.193 8 K C 1.452 178.055 176.600 0.006 0.000 1.035 8 K CA 1.388 57.680 56.287 0.008 0.000 0.982 8 K CB -1.010 31.497 32.500 0.012 0.000 0.795 8 K HN 1.933 nan 8.250 nan 0.000 0.491 12 Q N 1.282 121.069 119.800 -0.023 0.000 2.084 12 Q HA -0.131 4.212 4.340 0.004 0.000 0.202 12 Q C 1.647 177.638 176.000 -0.015 0.000 0.978 12 Q CA 1.220 57.004 55.803 -0.032 0.000 0.844 12 Q CB -0.007 28.710 28.738 -0.035 0.000 0.898 12 Q HN 0.261 nan 8.270 nan 0.000 0.426 13 E N 0.555 120.753 120.200 -0.004 0.000 2.106 13 E HA -0.109 4.244 4.350 0.004 0.000 0.192 13 E C 2.012 178.625 176.600 0.021 0.000 0.984 13 E CA 1.038 57.443 56.400 0.007 0.000 0.806 13 E CB -0.129 29.575 29.700 0.007 0.000 0.750 13 E HN 0.265 nan 8.360 nan 0.000 0.458 14 S N 0.338 116.050 115.700 0.020 0.000 2.399 14 S HA -0.103 4.369 4.470 0.004 0.000 0.231 14 S C 2.144 176.777 174.600 0.057 0.000 1.022 14 S CA 1.157 59.379 58.200 0.037 0.000 0.983 14 S CB -0.058 63.157 63.200 0.025 0.000 0.803 14 S HN 0.045 nan 8.310 nan 0.000 0.480 15 V N 1.750 121.679 119.914 0.024 0.000 2.307 15 V HA -0.085 4.038 4.120 0.004 0.000 0.245 15 V C 2.613 178.762 176.094 0.092 0.000 1.045 15 V CA 2.030 64.347 62.300 0.029 0.000 1.024 15 V CB -0.746 31.056 31.823 -0.036 0.000 0.651 15 V HN 0.500 nan 8.190 nan 0.000 0.449 16 K N 0.068 120.498 120.400 0.051 0.000 2.074 16 K HA -0.259 4.064 4.320 0.004 0.000 0.209 16 K C 2.172 178.810 176.600 0.063 0.000 1.048 16 K CA 2.063 58.377 56.287 0.045 0.000 0.926 16 K CB -0.122 32.389 32.500 0.019 0.000 0.713 16 K HN 0.579 nan 8.250 nan 0.000 0.444 17 E N -0.456 119.788 120.200 0.073 0.000 2.051 17 E HA -0.207 4.145 4.350 0.004 0.000 0.192 17 E C 1.856 178.512 176.600 0.093 0.000 0.991 17 E CA 1.348 57.790 56.400 0.070 0.000 0.799 17 E CB -0.223 29.519 29.700 0.070 0.000 0.748 17 E HN 0.314 nan 8.360 nan 0.000 0.449 18 F N 1.483 121.436 119.950 0.006 0.000 2.126 18 F HA -0.218 4.311 4.527 0.004 0.000 0.299 18 F C 1.933 177.761 175.800 0.046 0.000 1.096 18 F CA 1.358 59.370 58.000 0.020 0.000 1.255 18 F CB -0.030 38.962 39.000 -0.013 0.000 0.997 18 F HN -0.072 nan 8.300 nan 0.000 0.479 19 L N -0.408 120.939 121.223 0.206 0.000 2.156 19 L HA -0.113 4.230 4.340 0.004 0.000 0.208 19 L C 2.771 179.622 176.870 -0.032 0.000 1.095 19 L CA 0.871 55.771 54.840 0.100 0.000 0.770 19 L CB -1.059 41.066 42.059 0.111 0.000 0.914 19 L HN 0.249 nan 8.230 nan 0.000 0.439 20 A N 0.383 123.191 122.820 -0.019 0.000 1.902 20 A HA -0.250 4.073 4.320 0.004 0.000 0.217 20 A C 2.299 179.854 177.584 -0.048 0.000 1.181 20 A CA 1.984 54.004 52.037 -0.029 0.000 0.623 20 A CB -0.356 18.638 19.000 -0.009 0.000 0.818 20 A HN 0.225 nan 8.150 nan 0.000 0.443 21 K N 0.407 120.757 120.400 -0.084 0.000 2.057 21 K HA 0.056 4.379 4.320 0.004 0.000 0.206 21 K C 1.943 178.475 176.600 -0.113 0.000 1.050 21 K CA 1.689 57.915 56.287 -0.102 0.000 0.935 21 K CB -0.679 31.736 32.500 -0.142 0.000 0.715 21 K HN 0.296 nan 8.250 nan 0.000 0.439 22 A N 0.886 123.591 122.820 -0.193 0.000 1.933 22 A HA -0.189 4.133 4.320 0.004 0.000 0.218 22 A C 2.165 179.752 177.584 0.006 0.000 1.175 22 A CA 1.953 53.939 52.037 -0.085 0.000 0.628 22 A CB -0.554 18.420 19.000 -0.044 0.000 0.814 22 A HN 0.427 nan 8.150 nan 0.000 0.444 23 K N -0.295 120.080 120.400 -0.041 0.000 2.097 23 K HA -0.158 4.165 4.320 0.004 0.000 0.205 23 K C 1.909 178.570 176.600 0.102 0.000 1.050 23 K CA 1.500 57.789 56.287 0.004 0.000 0.938 23 K CB -0.142 32.330 32.500 -0.047 0.000 0.718 23 K HN 0.641 nan 8.250 nan 0.000 0.442 24 E N 0.585 120.815 120.200 0.051 0.000 2.058 24 E HA -0.198 4.154 4.350 0.004 0.000 0.194 24 E C 1.687 178.333 176.600 0.076 0.000 0.997 24 E CA 1.584 58.016 56.400 0.054 0.000 0.801 24 E CB -0.039 29.674 29.700 0.022 0.000 0.746 24 E HN 0.348 nan 8.360 nan 0.000 0.450 25 D N 0.287 120.735 120.400 0.080 0.000 2.117 25 D HA -0.171 4.471 4.640 0.004 0.000 0.197 25 D C 1.716 178.101 176.300 0.141 0.000 0.987 25 D CA 0.790 54.845 54.000 0.093 0.000 0.829 25 D CB -0.399 40.456 40.800 0.090 0.000 0.961 25 D HN 0.119 nan 8.370 nan 0.000 0.460 26 F N 1.423 121.398 119.950 0.042 0.000 2.102 26 F HA -0.111 4.418 4.527 0.004 0.000 0.298 26 F C 2.132 177.993 175.800 0.101 0.000 1.105 26 F CA 1.147 59.183 58.000 0.061 0.000 1.239 26 F CB -0.314 38.675 39.000 -0.019 0.000 0.991 26 F HN -0.141 nan 8.300 nan 0.000 0.474 27 L N 0.245 121.497 121.223 0.047 0.000 2.083 27 L HA -0.224 4.119 4.340 0.004 0.000 0.209 27 L C 2.448 179.321 176.870 0.005 0.000 1.083 27 L CA 1.505 56.344 54.840 -0.002 0.000 0.752 27 L CB -0.742 41.381 42.059 0.106 0.000 0.899 27 L HN 0.122 nan 8.230 nan 0.000 0.433 28 K N 0.373 120.781 120.400 0.012 0.000 2.020 28 K HA -0.226 4.096 4.320 0.004 0.000 0.212 28 K C 2.149 178.736 176.600 -0.021 0.000 1.050 28 K CA 1.675 57.965 56.287 0.005 0.000 0.929 28 K CB -0.126 32.383 32.500 0.014 0.000 0.714 28 K HN 0.269 nan 8.250 nan 0.000 0.443 29 K N -0.172 120.202 120.400 -0.042 0.000 2.103 29 K HA -0.136 4.187 4.320 0.004 0.000 0.204 29 K C 1.931 178.480 176.600 -0.085 0.000 1.052 29 K CA 0.989 57.242 56.287 -0.056 0.000 0.945 29 K CB -0.176 32.306 32.500 -0.031 0.000 0.722 29 K HN 0.370 nan 8.250 nan 0.000 0.443 30 W N 2.652 123.697 121.300 -0.425 0.000 2.338 30 W HA -0.276 4.387 4.660 0.005 0.000 0.304 30 W C 1.801 178.190 176.519 -0.217 0.000 1.212 30 W CA 2.005 59.089 57.345 -0.436 0.000 1.264 30 W CB 0.138 29.160 29.460 -0.729 0.000 1.142 30 W HN 0.144 nan 8.180 nan 0.000 0.512 31 E N 0.894 121.060 120.200 -0.056 0.000 2.072 31 E HA -0.149 4.204 4.350 0.004 0.000 0.191 31 E C 0.364 176.890 176.600 -0.123 0.000 0.985 31 E CA 1.265 57.614 56.400 -0.085 0.000 0.801 31 E CB -0.612 29.085 29.700 -0.005 0.000 0.750 31 E HN -0.028 nan 8.360 nan 0.000 0.452 32 N N 1.849 120.489 118.700 -0.100 0.000 2.976 32 N HA 0.253 4.995 4.740 0.004 0.000 0.255 32 N C -2.656 172.794 175.510 -0.101 0.000 1.312 32 N CA -1.253 51.744 53.050 -0.088 0.000 0.897 32 N CB 1.428 39.885 38.487 -0.051 0.000 1.184 32 N HN 0.123 nan 8.380 nan 0.000 0.497 33 P HA 0.141 nan 4.420 nan 0.000 0.276 33 P C -0.302 176.939 177.300 -0.098 0.000 1.230 33 P CA -0.341 62.674 63.100 -0.143 0.000 0.776 33 P CB 0.719 32.291 31.700 -0.214 0.000 0.888 34 A N 3.700 126.473 122.820 -0.078 0.000 2.477 34 A HA 0.236 4.559 4.320 0.004 0.000 0.246 34 A C 0.045 177.598 177.584 -0.052 0.000 1.078 34 A CA 0.221 52.230 52.037 -0.047 0.000 0.770 34 A CB -0.215 18.765 19.000 -0.034 0.000 1.011 34 A HN 0.581 nan 8.150 nan 0.000 0.494 35 Q N 0.491 120.287 119.800 -0.006 0.000 2.423 35 Q HA 0.357 4.700 4.340 0.004 0.000 0.278 35 Q C -0.386 175.676 176.000 0.103 0.000 1.097 35 Q CA -1.001 54.817 55.803 0.025 0.000 0.809 35 Q CB 1.659 30.412 28.738 0.026 0.000 1.391 35 Q HN 0.886 nan 8.270 nan 0.000 0.428 36 N N 0.280 119.089 118.700 0.183 0.000 2.725 36 N HA -0.176 4.567 4.740 0.004 0.000 0.251 36 N C 0.016 175.643 175.510 0.194 0.000 1.031 36 N CA 1.203 54.387 53.050 0.224 0.000 0.720 36 N CB -0.828 37.755 38.487 0.160 0.000 0.930 36 N HN 0.749 nan 8.380 nan 0.000 0.543 37 T N -3.268 111.445 114.554 0.265 0.000 3.129 37 T HA 0.631 4.983 4.350 0.004 0.000 0.251 37 T C 0.682 175.555 174.700 0.289 0.000 1.117 37 T CA 0.450 62.717 62.100 0.278 0.000 1.034 37 T CB 0.356 69.412 68.868 0.315 0.000 0.968 37 T HN 0.643 nan 8.240 nan 0.000 0.526 38 A N 0.103 123.006 122.820 0.138 0.000 2.493 38 A HA 0.663 4.986 4.320 0.004 0.000 0.300 38 A C -1.678 175.460 177.584 -0.743 0.000 1.152 38 A CA -0.945 50.959 52.037 -0.222 0.000 0.643 38 A CB 0.909 19.768 19.000 -0.234 0.000 1.316 38 A HN 0.404 nan 8.150 nan 0.000 0.469 39 H N -0.428 118.058 119.070 -0.973 0.000 2.895 39 H HA 0.464 5.023 4.556 0.005 0.000 0.373 39 H C 0.106 174.952 175.328 -0.804 0.000 1.174 39 H CA -0.378 55.029 56.048 -1.068 0.000 1.144 39 H CB 1.985 31.454 29.762 -0.488 0.000 1.793 39 H HN 0.624 nan 8.280 nan 0.000 0.551 40 L N 2.538 123.296 121.223 -0.775 0.000 2.079 40 L HA -0.152 4.191 4.340 0.004 0.000 0.210 40 L C 1.613 178.542 176.870 0.097 0.000 1.081 40 L CA 2.487 57.232 54.840 -0.158 0.000 0.752 40 L CB -0.667 41.215 42.059 -0.296 0.000 0.896 40 L HN 0.753 nan 8.230 nan 0.000 0.433 41 D N -1.839 118.672 120.400 0.185 0.000 2.371 41 D HA -0.201 4.442 4.640 0.004 0.000 0.221 41 D C 1.650 177.890 176.300 -0.099 0.000 0.986 41 D CA 0.764 54.796 54.000 0.053 0.000 0.899 41 D CB -0.505 40.306 40.800 0.018 0.000 0.902 41 D HN 0.547 nan 8.370 nan 0.000 0.530 42 Q N -1.003 118.661 119.800 -0.226 0.000 2.451 42 Q HA 0.149 4.491 4.340 0.004 0.000 0.206 42 Q C -0.399 175.158 176.000 -0.739 0.000 0.947 42 Q CA 0.273 55.747 55.803 -0.548 0.000 0.937 42 Q CB 0.176 28.474 28.738 -0.733 0.000 1.025 42 Q HN 0.305 nan 8.270 nan 0.000 0.511 43 F N 0.232 120.142 119.950 -0.067 0.000 2.522 43 F HA 0.332 4.862 4.527 0.005 0.000 0.324 43 F C 0.078 175.862 175.800 -0.027 0.000 1.077 43 F CA -1.243 56.748 58.000 -0.015 0.000 0.944 43 F CB 1.472 40.506 39.000 0.055 0.000 1.175 43 F HN -0.211 nan 8.300 nan 0.000 0.468 44 E N 2.704 122.996 120.200 0.153 0.000 2.156 44 E HA 0.352 4.705 4.350 0.004 0.000 0.279 44 E C -0.812 175.843 176.600 0.092 0.000 0.965 44 E CA -0.778 55.668 56.400 0.077 0.000 0.789 44 E CB 0.897 30.607 29.700 0.016 0.000 1.098 44 E HN 0.593 nan 8.360 nan 0.000 0.397 45 R N 4.616 125.160 120.500 0.072 0.000 2.298 45 R HA 0.275 4.617 4.340 0.004 0.000 0.310 45 R C 0.707 177.025 176.300 0.031 0.000 1.068 45 R CA 0.044 56.175 56.100 0.052 0.000 0.957 45 R CB 0.845 31.174 30.300 0.049 0.000 1.003 45 R HN 0.634 nan 8.270 nan 0.000 0.454 46 I N 1.104 121.684 120.570 0.016 0.000 3.132 46 I HA 0.109 4.282 4.170 0.004 0.000 0.255 46 I C 0.452 176.572 176.117 0.005 0.000 1.118 46 I CA 0.353 61.661 61.300 0.014 0.000 1.463 46 I CB 0.343 38.353 38.000 0.017 0.000 1.356 46 I HN 0.391 nan 8.210 nan 0.000 0.463 47 K N 0.328 120.717 120.400 -0.018 0.000 2.569 47 K HA 0.266 4.589 4.320 0.004 0.000 0.259 47 K C -1.176 175.407 176.600 -0.028 0.000 0.932 47 K CA -0.418 55.864 56.287 -0.007 0.000 0.833 47 K CB 2.017 34.516 32.500 -0.001 0.000 1.340 47 K HN -0.172 nan 8.250 nan 0.000 0.429 48 T N 4.557 119.116 114.554 0.009 0.000 2.799 48 T HA 0.170 4.523 4.350 0.004 0.000 0.296 48 T C 1.217 175.924 174.700 0.012 0.000 0.947 48 T CA 0.008 62.097 62.100 -0.019 0.000 1.141 48 T CB 0.292 69.160 68.868 0.000 0.000 0.891 48 T HN 0.446 nan 8.240 nan 0.000 0.533 49 L N 2.392 123.554 121.223 -0.102 0.000 2.408 49 L HA 0.374 4.717 4.340 0.004 0.000 0.215 49 L C 1.374 178.183 176.870 -0.103 0.000 1.081 49 L CA -0.004 54.783 54.840 -0.088 0.000 0.840 49 L CB 0.097 41.973 42.059 -0.304 0.000 1.002 49 L HN 0.713 nan 8.230 nan 0.000 0.468 50 G N -0.645 107.920 108.800 -0.392 0.000 2.698 50 G HA2 0.530 4.493 3.960 0.004 0.000 0.293 50 G HA3 0.530 4.493 3.960 0.004 0.000 0.293 50 G C -1.159 173.349 174.900 -0.654 0.000 1.437 50 G CA -0.125 44.606 45.100 -0.615 0.000 0.852 50 G HN -0.092 nan 8.290 nan 0.000 0.499 51 T N -2.188 111.983 114.554 -0.638 0.000 2.907 51 T HA 0.928 5.281 4.350 0.004 0.000 0.290 51 T C 0.181 174.720 174.700 -0.268 0.000 1.066 51 T CA -0.196 61.678 62.100 -0.376 0.000 1.012 51 T CB 2.158 70.857 68.868 -0.280 0.000 1.184 51 T HN 1.843 nan 8.240 nan 0.000 0.522 52 G N -0.368 108.274 108.800 -0.263 0.000 2.663 52 G HA2 0.492 4.455 3.960 0.004 0.000 0.299 52 G HA3 0.492 4.455 3.960 0.004 0.000 0.299 52 G C 0.391 175.133 174.900 -0.264 0.000 1.372 52 G CA -0.267 44.650 45.100 -0.306 0.000 0.781 52 G HN 0.673 nan 8.290 nan 0.000 0.491 53 S N -0.612 114.940 115.700 -0.248 0.000 2.402 53 S HA -0.049 4.423 4.470 0.004 0.000 0.229 53 S C 1.249 175.856 174.600 0.012 0.000 1.021 53 S CA 1.869 60.041 58.200 -0.046 0.000 0.974 53 S CB -0.347 62.930 63.200 0.129 0.000 0.800 53 S HN 0.739 nan 8.310 nan 0.000 0.484 54 F N -0.346 119.589 119.950 -0.025 0.000 2.764 54 F HA 0.768 5.298 4.527 0.005 0.000 0.310 54 F C 0.608 176.354 175.800 -0.091 0.000 1.124 54 F CA -0.567 57.406 58.000 -0.046 0.000 1.252 54 F CB 0.128 39.112 39.000 -0.026 0.000 1.010 54 F HN 0.188 nan 8.300 nan 0.000 0.518 55 G N 1.131 109.780 108.800 -0.252 0.000 2.367 55 G HA2 0.497 4.460 3.960 0.004 0.000 0.272 55 G HA3 0.497 4.460 3.960 0.004 0.000 0.272 55 G C -1.735 173.017 174.900 -0.246 0.000 1.271 55 G CA -0.703 44.273 45.100 -0.207 0.000 0.893 55 G HN 0.512 nan 8.290 nan 0.000 0.485 56 R N -1.998 118.373 120.500 -0.215 0.000 2.752 56 R HA 0.792 5.135 4.340 0.004 0.000 0.271 56 R C -1.775 174.417 176.300 -0.180 0.000 1.026 56 R CA -0.965 55.007 56.100 -0.214 0.000 0.901 56 R CB 1.649 31.837 30.300 -0.186 0.000 1.243 56 R HN 0.633 nan 8.270 nan 0.000 0.463 57 V N 1.779 121.584 119.914 -0.181 0.000 2.448 57 V HA 0.513 4.636 4.120 0.004 0.000 0.295 57 V C -0.278 175.735 176.094 -0.135 0.000 1.025 57 V CA -0.593 61.628 62.300 -0.132 0.000 0.859 57 V CB 1.536 33.298 31.823 -0.101 0.000 0.988 57 V HN 0.633 nan 8.190 nan 0.000 0.431 58 M N 4.374 123.911 119.600 -0.106 0.000 2.602 58 M HA 0.546 5.029 4.480 0.004 0.000 0.312 58 M C -1.100 175.121 176.300 -0.132 0.000 1.181 58 M CA -0.965 54.273 55.300 -0.104 0.000 0.910 58 M CB 2.375 34.938 32.600 -0.061 0.000 1.723 58 M HN 0.480 nan 8.290 nan 0.000 0.459 59 L N 2.681 123.795 121.223 -0.183 0.000 2.331 59 L HA 0.594 4.937 4.340 0.004 0.000 0.278 59 L C -1.124 175.685 176.870 -0.102 0.000 1.106 59 L CA 0.015 54.697 54.840 -0.264 0.000 0.824 59 L CB 0.973 42.796 42.059 -0.393 0.000 1.142 59 L HN 0.501 nan 8.230 nan 0.000 0.443 60 V N 5.050 124.941 119.914 -0.039 0.000 3.007 60 V HA 0.513 4.636 4.120 0.004 0.000 0.311 60 V C -0.765 175.395 176.094 0.110 0.000 1.120 60 V CA -0.971 61.368 62.300 0.064 0.000 0.980 60 V CB 2.379 34.234 31.823 0.053 0.000 1.033 60 V HN 0.805 nan 8.190 nan 0.000 0.429 61 K N 2.987 123.453 120.400 0.110 0.000 2.358 61 K HA 0.415 4.738 4.320 0.004 0.000 0.260 61 K C -0.569 176.162 176.600 0.219 0.000 0.956 61 K CA -0.609 55.676 56.287 -0.005 0.000 0.834 61 K CB 0.849 33.222 32.500 -0.211 0.000 1.102 61 K HN 0.916 nan 8.250 nan 0.000 0.431 62 H N 5.088 124.311 119.070 0.255 0.000 2.683 62 H HA 0.052 4.611 4.556 0.005 0.000 0.339 62 H C 0.080 175.396 175.328 -0.019 0.000 1.081 62 H CA 0.504 56.646 56.048 0.157 0.000 1.432 62 H CB 1.304 31.290 29.762 0.372 0.000 1.462 62 H HN 0.741 nan 8.280 nan 0.000 0.557 63 M N 3.236 122.452 119.600 -0.641 0.000 2.730 63 M HA -0.046 4.436 4.480 0.004 0.000 0.258 63 M C 1.908 178.010 176.300 -0.331 0.000 1.279 63 M CA 0.435 55.513 55.300 -0.369 0.000 1.183 63 M CB 0.232 32.619 32.600 -0.355 0.000 1.291 63 M HN 0.613 nan 8.290 nan 0.000 0.518 64 E N -0.091 119.811 120.200 -0.498 0.000 2.051 64 E HA -0.200 4.153 4.350 0.004 0.000 0.192 64 E C 1.652 178.208 176.600 -0.074 0.000 0.991 64 E CA 2.301 58.554 56.400 -0.245 0.000 0.799 64 E CB -0.378 29.199 29.700 -0.206 0.000 0.748 64 E HN 0.338 nan 8.360 nan 0.000 0.449 65 T N -2.202 112.377 114.554 0.041 0.000 3.051 65 T HA 0.218 4.570 4.350 0.004 0.000 0.255 65 T C 1.173 175.929 174.700 0.093 0.000 1.085 65 T CA 1.186 63.384 62.100 0.163 0.000 1.109 65 T CB -0.382 68.699 68.868 0.355 0.000 0.921 65 T HN 0.466 nan 8.240 nan 0.000 0.488 66 G N 1.789 110.610 108.800 0.035 0.000 2.162 66 G HA2 -0.235 3.727 3.960 0.004 0.000 0.260 66 G HA3 -0.235 3.727 3.960 0.004 0.000 0.260 66 G C -0.059 174.816 174.900 -0.041 0.000 0.976 66 G CA 0.145 45.233 45.100 -0.019 0.000 0.655 66 G HN 0.549 nan 8.290 nan 0.000 0.533 67 N N 1.035 119.751 118.700 0.027 0.000 2.530 67 N HA 0.341 5.084 4.740 0.004 0.000 0.273 67 N C 0.187 175.533 175.510 -0.273 0.000 1.173 67 N CA 0.052 53.044 53.050 -0.095 0.000 0.967 67 N CB 0.305 38.704 38.487 -0.147 0.000 1.109 67 N HN 0.383 nan 8.380 nan 0.000 0.453 68 H N 1.610 120.542 119.070 -0.231 0.000 2.525 68 H HA 0.285 4.844 4.556 0.004 0.000 0.339 68 H C -0.558 174.557 175.328 -0.355 0.000 1.109 68 H CA 0.265 56.216 56.048 -0.161 0.000 1.352 68 H CB 0.777 30.519 29.762 -0.033 0.000 1.461 68 H HN 0.462 nan 8.280 nan 0.000 0.533 69 Y N -0.653 119.785 120.300 0.231 0.000 2.588 69 Y HA 0.431 4.983 4.550 0.004 0.000 0.343 69 Y C -0.087 175.857 175.900 0.073 0.000 1.065 69 Y CA -1.011 57.209 58.100 0.201 0.000 1.038 69 Y CB 1.493 40.071 38.460 0.197 0.000 1.297 69 Y HN 0.692 nan 8.280 nan 0.000 0.467 70 A N 2.731 125.730 122.820 0.298 0.000 2.310 70 A HA 0.726 5.048 4.320 0.004 0.000 0.299 70 A C -0.725 176.902 177.584 0.071 0.000 1.147 70 A CA -0.575 51.542 52.037 0.134 0.000 0.818 70 A CB 0.529 19.653 19.000 0.206 0.000 1.096 70 A HN 0.782 nan 8.150 nan 0.000 0.495 71 M N 2.943 122.534 119.600 -0.015 0.000 2.106 71 M HA 0.358 4.840 4.480 0.004 0.000 0.288 71 M C -0.770 175.495 176.300 -0.059 0.000 0.941 71 M CA -0.408 54.854 55.300 -0.064 0.000 0.934 71 M CB 1.032 33.557 32.600 -0.125 0.000 1.551 71 M HN 0.712 nan 8.290 nan 0.000 0.437 72 K N 5.562 125.927 120.400 -0.057 0.000 2.312 72 K HA 0.504 4.827 4.320 0.004 0.000 0.287 72 K C -1.400 175.109 176.600 -0.152 0.000 1.062 72 K CA -0.143 56.093 56.287 -0.084 0.000 0.934 72 K CB 0.620 33.093 32.500 -0.045 0.000 1.027 72 K HN 0.723 nan 8.250 nan 0.000 0.478 73 I N 6.163 126.614 120.570 -0.198 0.000 2.382 73 I HA 0.230 4.402 4.170 0.004 0.000 0.286 73 I C -1.210 174.718 176.117 -0.315 0.000 1.002 73 I CA -1.091 59.999 61.300 -0.351 0.000 1.135 73 I CB 1.223 39.067 38.000 -0.260 0.000 1.288 73 I HN 0.354 nan 8.210 nan 0.000 0.448 74 L N 5.583 126.573 121.223 -0.388 0.000 2.305 74 L HA 0.374 4.717 4.340 0.004 0.000 0.284 74 L C 0.098 176.787 176.870 -0.301 0.000 1.013 74 L CA -0.345 54.358 54.840 -0.229 0.000 0.819 74 L CB 1.044 43.013 42.059 -0.150 0.000 1.227 74 L HN 0.458 nan 8.230 nan 0.000 0.417 75 D N 2.943 123.247 120.400 -0.160 0.000 2.358 75 D HA 0.017 4.659 4.640 0.004 0.000 0.258 75 D C 0.924 177.121 176.300 -0.172 0.000 1.223 75 D CA 0.234 54.141 54.000 -0.155 0.000 0.886 75 D CB 1.028 41.792 40.800 -0.060 0.000 1.120 75 D HN 0.488 nan 8.370 nan 0.000 0.482 76 K N 2.586 122.817 120.400 -0.282 0.000 2.032 76 K HA -0.198 4.124 4.320 0.004 0.000 0.209 76 K C 1.951 178.544 176.600 -0.013 0.000 1.048 76 K CA 1.271 57.352 56.287 -0.342 0.000 0.927 76 K CB 0.146 32.410 32.500 -0.394 0.000 0.712 76 K HN 0.561 nan 8.250 nan 0.000 0.441 77 Q N 0.542 120.341 119.800 -0.002 0.000 2.124 77 Q HA -0.166 4.177 4.340 0.004 0.000 0.202 77 Q C 1.907 177.932 176.000 0.043 0.000 0.977 77 Q CA 1.418 57.245 55.803 0.040 0.000 0.850 77 Q CB -0.013 28.737 28.738 0.021 0.000 0.901 77 Q HN 0.268 nan 8.270 nan 0.000 0.429 78 K N -0.054 120.368 120.400 0.037 0.000 2.155 78 K HA -0.062 4.261 4.320 0.004 0.000 0.203 78 K C 2.068 178.697 176.600 0.048 0.000 1.052 78 K CA 0.888 57.218 56.287 0.071 0.000 0.948 78 K CB 0.098 32.669 32.500 0.118 0.000 0.728 78 K HN 0.014 nan 8.250 nan 0.000 0.448 79 V N 1.046 120.962 119.914 0.004 0.000 2.307 79 V HA -0.219 3.904 4.120 0.004 0.000 0.245 79 V C 2.275 178.351 176.094 -0.031 0.000 1.045 79 V CA 1.389 63.613 62.300 -0.126 0.000 1.024 79 V CB -0.311 31.489 31.823 -0.039 0.000 0.651 79 V HN 0.050 nan 8.190 nan 0.000 0.449 80 V N 0.148 120.113 119.914 0.084 0.000 2.220 80 V HA -0.365 3.757 4.120 0.004 0.000 0.246 80 V C 2.438 178.526 176.094 -0.010 0.000 1.049 80 V CA 2.597 64.912 62.300 0.025 0.000 1.003 80 V CB -0.796 31.057 31.823 0.050 0.000 0.634 80 V HN 0.565 nan 8.190 nan 0.000 0.444 81 K N -0.142 120.264 120.400 0.010 0.000 2.052 81 K HA -0.236 4.087 4.320 0.004 0.000 0.215 81 K C 1.724 178.327 176.600 0.005 0.000 1.053 81 K CA 2.070 58.364 56.287 0.012 0.000 0.934 81 K CB -0.298 32.220 32.500 0.031 0.000 0.717 81 K HN 0.440 nan 8.250 nan 0.000 0.450 82 L N 0.756 121.976 121.223 -0.005 0.000 2.629 82 L HA 0.109 4.452 4.340 0.004 0.000 0.230 82 L C 0.118 176.967 176.870 -0.034 0.000 1.151 82 L CA 0.119 54.961 54.840 0.002 0.000 0.924 82 L CB -0.006 42.080 42.059 0.045 0.000 1.137 82 L HN 0.218 nan 8.230 nan 0.000 0.457 83 K N -0.164 120.200 120.400 -0.059 0.000 3.129 83 K HA -0.199 4.124 4.320 0.004 0.000 0.273 83 K C 0.344 176.873 176.600 -0.118 0.000 1.123 83 K CA 0.262 56.503 56.287 -0.076 0.000 0.800 83 K CB -1.004 31.470 32.500 -0.043 0.000 1.238 83 K HN 0.324 nan 8.250 nan 0.000 0.492 84 Q N -0.391 119.312 119.800 -0.161 0.000 2.198 84 Q HA 0.232 4.574 4.340 0.004 0.000 0.209 84 Q C 1.595 177.530 176.000 -0.109 0.000 0.848 84 Q CA 0.070 55.767 55.803 -0.175 0.000 0.974 84 Q CB 0.233 28.679 28.738 -0.487 0.000 1.115 84 Q HN 0.490 nan 8.270 nan 0.000 0.494 85 I N 0.574 121.078 120.570 -0.111 0.000 2.127 85 I HA -0.297 3.876 4.170 0.004 0.000 0.241 85 I C 2.428 178.527 176.117 -0.030 0.000 1.075 85 I CA 1.463 62.711 61.300 -0.088 0.000 1.334 85 I CB -0.080 37.743 38.000 -0.295 0.000 1.040 85 I HN 0.272 nan 8.210 nan 0.000 0.405 86 E N 0.336 120.476 120.200 -0.101 0.000 2.110 86 E HA -0.253 4.100 4.350 0.004 0.000 0.193 86 E C 2.113 178.770 176.600 0.096 0.000 0.988 86 E CA 1.441 57.816 56.400 -0.042 0.000 0.804 86 E CB -0.058 29.572 29.700 -0.116 0.000 0.745 86 E HN 0.623 nan 8.360 nan 0.000 0.458 87 H N -0.813 118.319 119.070 0.103 0.000 2.357 87 H HA -0.092 4.466 4.556 0.004 0.000 0.301 87 H C 2.497 177.914 175.328 0.149 0.000 1.082 87 H CA 1.720 57.852 56.048 0.141 0.000 1.342 87 H CB -0.008 29.846 29.762 0.155 0.000 1.389 87 H HN 0.316 nan 8.280 nan 0.000 0.511 88 T N -0.347 114.367 114.554 0.267 0.000 2.788 88 T HA -0.116 4.236 4.350 0.004 0.000 0.268 88 T C 2.019 176.933 174.700 0.358 0.000 1.044 88 T CA 0.892 63.161 62.100 0.282 0.000 1.139 88 T CB -0.454 68.561 68.868 0.246 0.000 0.867 88 T HN 0.221 nan 8.240 nan 0.000 0.454 89 L N 0.964 122.377 121.223 0.317 0.000 2.072 89 L HA -0.027 4.316 4.340 0.004 0.000 0.205 89 L C 2.918 179.907 176.870 0.198 0.000 1.079 89 L CA 1.134 56.135 54.840 0.268 0.000 0.752 89 L CB -0.761 41.407 42.059 0.181 0.000 0.906 89 L HN 0.239 nan 8.230 nan 0.000 0.436 90 N N 0.275 119.118 118.700 0.239 0.000 2.069 90 N HA -0.246 4.497 4.740 0.004 0.000 0.191 90 N C 1.723 177.418 175.510 0.308 0.000 1.031 90 N CA 1.468 54.693 53.050 0.292 0.000 0.852 90 N CB -0.250 38.432 38.487 0.326 0.000 1.018 90 N HN 0.397 nan 8.380 nan 0.000 0.423 91 E N 1.097 121.472 120.200 0.291 0.000 2.033 91 E HA -0.224 4.129 4.350 0.004 0.000 0.199 91 E C 1.925 178.662 176.600 0.228 0.000 1.011 91 E CA 1.393 57.971 56.400 0.296 0.000 0.815 91 E CB 0.012 29.867 29.700 0.258 0.000 0.755 91 E HN 0.199 nan 8.360 nan 0.000 0.451 92 K N 0.414 120.905 120.400 0.152 0.000 2.057 92 K HA -0.179 4.143 4.320 0.004 0.000 0.206 92 K C 2.418 179.008 176.600 -0.017 0.000 1.050 92 K CA 1.160 57.442 56.287 -0.009 0.000 0.935 92 K CB -0.126 32.195 32.500 -0.298 0.000 0.715 92 K HN 0.027 nan 8.250 nan 0.000 0.439 93 R N 0.549 121.062 120.500 0.021 0.000 2.075 93 R HA -0.056 4.287 4.340 0.004 0.000 0.232 93 R C 2.349 178.809 176.300 0.266 0.000 1.126 93 R CA 1.279 57.374 56.100 -0.007 0.000 0.963 93 R CB -0.171 30.028 30.300 -0.168 0.000 0.858 93 R HN 0.190 nan 8.270 nan 0.000 0.435 94 I N 0.575 121.416 120.570 0.451 0.000 2.202 94 I HA -0.299 3.874 4.170 0.004 0.000 0.242 94 I C 2.226 178.552 176.117 0.347 0.000 1.091 94 I CA 1.115 62.759 61.300 0.574 0.000 1.368 94 I CB -0.159 38.187 38.000 0.575 0.000 1.058 94 I HN 0.224 nan 8.210 nan 0.000 0.410 95 L N 0.463 121.785 121.223 0.166 0.000 2.042 95 L HA -0.258 4.084 4.340 0.004 0.000 0.210 95 L C 2.662 179.547 176.870 0.024 0.000 1.076 95 L CA 1.567 56.396 54.840 -0.017 0.000 0.749 95 L CB -0.482 41.534 42.059 -0.072 0.000 0.893 95 L HN 0.403 nan 8.230 nan 0.000 0.432 96 Q N -0.557 119.266 119.800 0.038 0.000 2.369 96 Q HA -0.070 4.273 4.340 0.004 0.000 0.206 96 Q C 1.685 177.720 176.000 0.058 0.000 0.963 96 Q CA 1.465 57.275 55.803 0.011 0.000 0.894 96 Q CB -0.303 28.410 28.738 -0.040 0.000 0.965 96 Q HN 0.348 nan 8.270 nan 0.000 0.475 97 A N 0.620 123.530 122.820 0.149 0.000 2.169 97 A HA 0.347 4.670 4.320 0.004 0.000 0.210 97 A C 0.876 178.672 177.584 0.353 0.000 1.168 97 A CA 0.284 52.423 52.037 0.170 0.000 0.813 97 A CB 0.059 19.093 19.000 0.056 0.000 0.861 97 A HN 0.320 nan 8.150 nan 0.000 0.481 98 V N -1.720 118.416 119.914 0.370 0.000 2.997 98 V HA 0.708 4.830 4.120 0.004 0.000 0.311 98 V C -0.516 175.746 176.094 0.279 0.000 1.066 98 V CA -0.806 61.755 62.300 0.435 0.000 1.039 98 V CB 1.371 33.451 31.823 0.428 0.000 1.081 98 V HN 0.315 nan 8.190 nan 0.000 0.467 99 N N 1.163 120.046 118.700 0.306 0.000 2.812 99 N HA 0.485 5.227 4.740 0.004 0.000 0.262 99 N C -1.886 173.634 175.510 0.016 0.000 1.241 99 N CA -0.271 52.863 53.050 0.141 0.000 0.854 99 N CB 1.184 39.762 38.487 0.151 0.000 1.506 99 N HN 0.817 nan 8.380 nan 0.000 0.576 100 F N 3.712 123.483 119.950 -0.299 0.000 2.641 100 F HA 0.538 5.069 4.527 0.006 0.000 0.308 100 F C -1.776 173.813 175.800 -0.351 0.000 1.105 100 F CA -1.748 55.988 58.000 -0.440 0.000 0.964 100 F CB 2.071 40.618 39.000 -0.754 0.000 1.294 100 F HN 0.244 nan 8.300 nan 0.000 0.442 101 P HA -0.127 nan 4.420 nan 0.000 0.218 101 P C 0.421 177.327 177.300 -0.657 0.000 1.146 101 P CA 1.595 64.099 63.100 -0.993 0.000 0.813 101 P CB -0.019 30.690 31.700 -1.653 0.000 0.778 102 F N -1.709 118.200 119.950 -0.068 0.000 2.684 102 F HA 0.290 4.819 4.527 0.004 0.000 0.298 102 F C 0.703 176.580 175.800 0.129 0.000 1.120 102 F CA -0.630 57.411 58.000 0.069 0.000 1.332 102 F CB -0.663 38.412 39.000 0.124 0.000 0.986 102 F HN -0.210 nan 8.300 nan 0.000 0.524 103 L N 0.951 122.300 121.223 0.209 0.000 2.329 103 L HA 0.538 4.881 4.340 0.004 0.000 0.279 103 L C -0.004 176.930 176.870 0.107 0.000 1.014 103 L CA -1.499 53.453 54.840 0.188 0.000 0.814 103 L CB 2.042 44.195 42.059 0.157 0.000 1.257 103 L HN -0.112 nan 8.230 nan 0.000 0.424 104 V N 0.284 120.268 119.914 0.116 0.000 2.740 104 V HA 0.190 4.312 4.120 0.004 0.000 0.303 104 V C 0.029 176.137 176.094 0.023 0.000 1.054 104 V CA -0.433 61.921 62.300 0.090 0.000 1.106 104 V CB 0.599 32.500 31.823 0.129 0.000 0.957 104 V HN 0.759 nan 8.190 nan 0.000 0.486 105 K N 3.656 124.078 120.400 0.037 0.000 2.211 105 K HA 0.532 4.855 4.320 0.004 0.000 0.275 105 K C -0.659 175.943 176.600 0.002 0.000 1.024 105 K CA -0.887 55.403 56.287 0.005 0.000 0.887 105 K CB 1.386 33.894 32.500 0.014 0.000 1.084 105 K HN 0.812 nan 8.250 nan 0.000 0.463 106 L N 4.376 125.575 121.223 -0.039 0.000 2.367 106 L HA 0.082 4.425 4.340 0.004 0.000 0.275 106 L C 0.722 177.517 176.870 -0.125 0.000 1.129 106 L CA 0.827 55.636 54.840 -0.052 0.000 0.839 106 L CB 0.719 42.746 42.059 -0.054 0.000 1.133 106 L HN 0.756 nan 8.230 nan 0.000 0.453 107 E N 4.418 124.499 120.200 -0.198 0.000 2.206 107 E HA 0.172 4.525 4.350 0.004 0.000 0.195 107 E C -0.502 175.581 176.600 -0.861 0.000 0.935 107 E CA 0.744 56.814 56.400 -0.551 0.000 0.875 107 E CB 0.344 29.671 29.700 -0.622 0.000 0.841 107 E HN 0.505 nan 8.360 nan 0.000 0.477 108 F N -0.091 119.830 119.950 -0.050 0.000 2.662 108 F HA 0.384 4.914 4.527 0.005 0.000 0.312 108 F C -0.247 175.593 175.800 0.067 0.000 1.113 108 F CA -1.057 56.978 58.000 0.058 0.000 0.951 108 F CB 1.960 41.071 39.000 0.185 0.000 1.344 108 F HN -0.240 nan 8.300 nan 0.000 0.462 109 S N 0.972 116.890 115.700 0.364 0.000 2.550 109 S HA 0.924 5.397 4.470 0.004 0.000 0.270 109 S C -1.402 173.454 174.600 0.428 0.000 1.145 109 S CA -0.759 57.571 58.200 0.217 0.000 0.852 109 S CB 2.256 65.479 63.200 0.039 0.000 1.119 109 S HN 1.055 nan 8.310 nan 0.000 0.465 110 F N -1.289 118.884 119.950 0.370 0.000 2.900 110 F HA 0.827 5.357 4.527 0.005 0.000 0.321 110 F C -1.627 174.419 175.800 0.409 0.000 1.160 110 F CA -1.186 57.007 58.000 0.322 0.000 0.890 110 F CB 0.854 39.946 39.000 0.153 0.000 1.334 110 F HN 0.899 nan 8.300 nan 0.000 0.459 111 K N -0.312 120.393 120.400 0.507 0.000 2.512 111 K HA 0.777 5.100 4.320 0.004 0.000 0.263 111 K C -2.176 174.604 176.600 0.301 0.000 0.966 111 K CA -0.806 55.661 56.287 0.301 0.000 0.851 111 K CB 2.994 35.538 32.500 0.073 0.000 1.395 111 K HN 0.767 nan 8.250 nan 0.000 0.440 112 D N -0.249 120.291 120.400 0.233 0.000 2.904 112 D HA 0.226 4.869 4.640 0.004 0.000 0.290 112 D C 0.226 176.576 176.300 0.083 0.000 1.180 112 D CA -0.610 53.485 54.000 0.158 0.000 1.065 112 D CB -0.096 40.801 40.800 0.161 0.000 1.386 112 D HN 0.424 nan 8.370 nan 0.000 0.599 113 N N -0.603 118.140 118.700 0.071 0.000 2.149 113 N HA -0.092 4.650 4.740 0.004 0.000 0.188 113 N C 1.346 176.859 175.510 0.006 0.000 1.019 113 N CA 1.481 54.556 53.050 0.042 0.000 0.857 113 N CB -0.234 38.280 38.487 0.045 0.000 0.997 113 N HN 0.335 nan 8.380 nan 0.000 0.426 114 S N -0.394 115.302 115.700 -0.007 0.000 2.499 114 S HA 0.209 4.681 4.470 0.004 0.000 0.225 114 S C 0.276 174.774 174.600 -0.171 0.000 1.050 114 S CA -0.217 57.947 58.200 -0.059 0.000 0.928 114 S CB 0.528 63.710 63.200 -0.029 0.000 0.803 114 S HN 0.287 nan 8.310 nan 0.000 0.506 115 N N 0.630 119.199 118.700 -0.218 0.000 2.380 115 N HA 0.509 5.251 4.740 0.004 0.000 0.290 115 N C -1.388 173.735 175.510 -0.646 0.000 1.236 115 N CA -0.464 52.287 53.050 -0.499 0.000 0.780 115 N CB 1.417 39.476 38.487 -0.713 0.000 1.438 115 N HN 0.059 nan 8.380 nan 0.000 0.491 116 L N 1.114 121.818 121.223 -0.866 0.000 2.325 116 L HA 0.517 4.860 4.340 0.004 0.000 0.278 116 L C -1.064 175.259 176.870 -0.912 0.000 1.023 116 L CA -0.752 53.533 54.840 -0.924 0.000 0.811 116 L CB 0.621 41.938 42.059 -1.236 0.000 1.249 116 L HN 0.407 nan 8.230 nan 0.000 0.431 117 Y N 2.354 122.375 120.300 -0.465 0.000 2.391 117 Y HA 0.610 5.163 4.550 0.004 0.000 0.341 117 Y C -0.167 175.517 175.900 -0.361 0.000 0.965 117 Y CA -0.625 57.130 58.100 -0.574 0.000 1.067 117 Y CB 2.127 39.805 38.460 -1.304 0.000 1.199 117 Y HN 0.425 nan 8.280 nan 0.000 0.450 118 M N 3.924 123.471 119.600 -0.087 0.000 2.197 118 M HA 0.552 5.035 4.480 0.004 0.000 0.301 118 M C -1.505 174.765 176.300 -0.049 0.000 0.987 118 M CA -0.810 54.480 55.300 -0.015 0.000 0.921 118 M CB 1.901 34.538 32.600 0.062 0.000 1.569 118 M HN 0.326 nan 8.290 nan 0.000 0.431 119 V N 5.313 125.211 119.914 -0.026 0.000 2.398 119 V HA 0.660 4.782 4.120 0.004 0.000 0.286 119 V C -0.013 176.092 176.094 0.019 0.000 1.026 119 V CA -0.555 61.722 62.300 -0.038 0.000 0.868 119 V CB 1.542 33.311 31.823 -0.090 0.000 0.982 119 V HN 0.959 nan 8.190 nan 0.000 0.443 120 M N 2.017 121.671 119.600 0.089 0.000 2.716 120 M HA 0.688 5.170 4.480 0.004 0.000 0.278 120 M C -0.793 175.692 176.300 0.308 0.000 1.281 120 M CA -0.859 54.524 55.300 0.138 0.000 0.814 120 M CB 2.168 34.832 32.600 0.107 0.000 1.719 120 M HN 0.475 nan 8.290 nan 0.000 0.457 121 E N 1.327 121.690 120.200 0.271 0.000 2.452 121 E HA 0.012 4.364 4.350 0.004 0.000 0.261 121 E C -1.679 175.112 176.600 0.318 0.000 0.987 121 E CA 0.400 56.982 56.400 0.304 0.000 0.926 121 E CB 0.395 30.210 29.700 0.192 0.000 0.934 121 E HN 0.444 nan 8.360 nan 0.000 0.452 122 Y N 3.040 123.451 120.300 0.185 0.000 2.326 122 Y HA 0.275 4.827 4.550 0.004 0.000 0.337 122 Y C -0.770 175.228 175.900 0.162 0.000 1.023 122 Y CA -0.898 57.290 58.100 0.146 0.000 1.143 122 Y CB 0.832 39.360 38.460 0.114 0.000 1.183 122 Y HN 0.172 nan 8.280 nan 0.000 0.485 123 V N 10.035 129.735 119.914 -0.357 0.000 2.275 123 V HA 0.234 4.357 4.120 0.004 0.000 0.272 123 V C -1.723 174.117 176.094 -0.425 0.000 1.028 123 V CA -1.345 60.814 62.300 -0.236 0.000 0.810 123 V CB 1.026 32.865 31.823 0.026 0.000 1.043 123 V HN 0.749 nan 8.190 nan 0.000 0.453 124 P HA -0.085 nan 4.420 nan 0.000 0.220 124 P C 1.682 179.047 177.300 0.107 0.000 1.148 124 P CA 1.273 64.256 63.100 -0.195 0.000 0.803 124 P CB 0.348 32.040 31.700 -0.012 0.000 0.782 125 G N -0.289 108.567 108.800 0.094 0.000 2.479 125 G HA2 0.094 4.057 3.960 0.004 0.000 0.220 125 G HA3 0.094 4.057 3.960 0.004 0.000 0.220 125 G C 0.927 175.944 174.900 0.195 0.000 1.115 125 G CA 0.795 45.990 45.100 0.158 0.000 0.757 125 G HN 0.682 nan 8.290 nan 0.000 0.560 126 G N -0.654 108.166 108.800 0.033 0.000 2.660 126 G HA2 -0.143 3.820 3.960 0.004 0.000 0.215 126 G HA3 -0.143 3.820 3.960 0.004 0.000 0.215 126 G C -0.468 174.410 174.900 -0.037 0.000 1.345 126 G CA -0.232 44.666 45.100 -0.335 0.000 0.877 126 G HN 0.519 nan 8.290 nan 0.000 0.549 127 E N -0.167 119.965 120.200 -0.113 0.000 2.331 127 E HA 0.404 4.756 4.350 0.004 0.000 0.272 127 E C 1.642 178.352 176.600 0.184 0.000 1.036 127 E CA -0.270 56.181 56.400 0.085 0.000 0.864 127 E CB 1.277 31.041 29.700 0.107 0.000 1.035 127 E HN 0.560 nan 8.360 nan 0.000 0.408 128 M N 3.202 122.931 119.600 0.215 0.000 2.144 128 M HA -0.204 4.279 4.480 0.004 0.000 0.260 128 M C 1.715 178.141 176.300 0.209 0.000 1.067 128 M CA 1.636 57.081 55.300 0.241 0.000 1.095 128 M CB -0.133 32.532 32.600 0.109 0.000 1.365 128 M HN 0.734 nan 8.290 nan 0.000 0.406 129 F N 0.651 120.628 119.950 0.043 0.000 2.087 129 F HA -0.292 4.238 4.527 0.004 0.000 0.299 129 F C 2.222 177.991 175.800 -0.051 0.000 1.100 129 F CA 2.405 60.405 58.000 0.001 0.000 1.226 129 F CB -0.631 38.372 39.000 0.005 0.000 0.983 129 F HN 0.156 nan 8.300 nan 0.000 0.479 130 S N -0.717 114.956 115.700 -0.044 0.000 2.368 130 S HA -0.188 4.285 4.470 0.004 0.000 0.224 130 S C 1.837 176.246 174.600 -0.318 0.000 1.029 130 S CA 1.146 59.204 58.200 -0.236 0.000 0.988 130 S CB -0.568 62.488 63.200 -0.240 0.000 0.838 130 S HN 0.534 nan 8.310 nan 0.000 0.462 131 H N 0.262 119.287 119.070 -0.075 0.000 2.389 131 H HA 0.053 4.612 4.556 0.004 0.000 0.299 131 H C 2.147 177.378 175.328 -0.161 0.000 1.081 131 H CA 0.979 56.972 56.048 -0.091 0.000 1.345 131 H CB -0.544 29.202 29.762 -0.026 0.000 1.393 131 H HN 0.235 nan 8.280 nan 0.000 0.520 132 L N 1.148 122.295 121.223 -0.128 0.000 2.056 132 L HA -0.088 4.254 4.340 0.004 0.000 0.207 132 L C 2.375 178.995 176.870 -0.417 0.000 1.078 132 L CA 1.369 55.936 54.840 -0.454 0.000 0.749 132 L CB -0.290 41.454 42.059 -0.526 0.000 0.901 132 L HN -0.061 nan 8.230 nan 0.000 0.433 133 R N -0.420 119.798 120.500 -0.470 0.000 2.096 133 R HA -0.124 4.219 4.340 0.004 0.000 0.235 133 R C 2.369 178.515 176.300 -0.257 0.000 1.127 133 R CA 1.316 57.162 56.100 -0.422 0.000 0.968 133 R CB -0.703 29.248 30.300 -0.581 0.000 0.861 133 R HN 0.435 nan 8.270 nan 0.000 0.440 134 R N 1.040 121.411 120.500 -0.214 0.000 2.061 134 R HA -0.052 4.290 4.340 0.004 0.000 0.230 134 R C 2.470 178.705 176.300 -0.109 0.000 1.140 134 R CA 1.659 57.681 56.100 -0.129 0.000 0.940 134 R CB -0.345 29.904 30.300 -0.086 0.000 0.839 134 R HN 0.301 nan 8.270 nan 0.000 0.429 135 I N -2.720 117.781 120.570 -0.115 0.000 2.394 135 I HA 0.095 4.267 4.170 0.004 0.000 0.251 135 I C 1.330 177.379 176.117 -0.114 0.000 1.136 135 I CA 1.680 62.925 61.300 -0.091 0.000 1.425 135 I CB 0.098 38.065 38.000 -0.056 0.000 1.079 135 I HN 0.477 nan 8.210 nan 0.000 0.425 136 G N 2.125 110.820 108.800 -0.175 0.000 3.102 136 G HA2 -0.169 3.794 3.960 0.004 0.000 0.200 136 G HA3 -0.169 3.794 3.960 0.004 0.000 0.200 136 G C 0.384 175.151 174.900 -0.222 0.000 1.685 136 G CA 0.034 45.039 45.100 -0.159 0.000 1.299 136 G HN 0.800 nan 8.290 nan 0.000 0.576 137 R N -0.697 119.660 120.500 -0.237 0.000 2.747 137 R HA 0.693 5.035 4.340 0.004 0.000 0.272 137 R C -1.661 174.511 176.300 -0.213 0.000 1.032 137 R CA -0.891 55.016 56.100 -0.322 0.000 0.896 137 R CB 0.432 30.634 30.300 -0.163 0.000 1.253 137 R HN 0.331 nan 8.270 nan 0.000 0.461 138 F N 1.106 120.977 119.950 -0.133 0.000 2.425 138 F HA 0.399 4.929 4.527 0.004 0.000 0.331 138 F C 1.057 176.820 175.800 -0.061 0.000 1.085 138 F CA -0.914 56.967 58.000 -0.199 0.000 1.028 138 F CB 1.855 40.666 39.000 -0.316 0.000 1.177 138 F HN 0.725 nan 8.300 nan 0.000 0.487 139 S N 0.997 116.810 115.700 0.188 0.000 2.572 139 S HA 0.043 4.516 4.470 0.004 0.000 0.267 139 S C 0.962 175.645 174.600 0.139 0.000 1.361 139 S CA -0.360 57.912 58.200 0.121 0.000 1.009 139 S CB 0.519 63.765 63.200 0.076 0.000 0.888 139 S HN 0.706 nan 8.310 nan 0.000 0.553 140 E N 1.267 121.528 120.200 0.102 0.000 2.077 140 E HA -0.082 4.271 4.350 0.004 0.000 0.193 140 E C -0.741 175.856 176.600 -0.005 0.000 0.989 140 E CA 1.288 57.776 56.400 0.147 0.000 0.800 140 E CB -1.335 28.477 29.700 0.187 0.000 0.746 140 E HN 0.602 nan 8.360 nan 0.000 0.452 141 P HA -0.176 nan 4.420 nan 0.000 0.216 141 P C 1.061 178.268 177.300 -0.154 0.000 1.150 141 P CA 1.316 64.296 63.100 -0.200 0.000 0.837 141 P CB -0.050 31.540 31.700 -0.183 0.000 0.786 142 H N -0.574 118.374 119.070 -0.203 0.000 2.293 142 H HA -0.070 4.488 4.556 0.004 0.000 0.300 142 H C 1.933 177.099 175.328 -0.270 0.000 1.082 142 H CA 1.384 57.236 56.048 -0.326 0.000 1.308 142 H CB -0.237 29.352 29.762 -0.288 0.000 1.375 142 H HN -0.017 nan 8.280 nan 0.000 0.495 143 A N 0.963 123.898 122.820 0.191 0.000 1.933 143 A HA -0.192 4.131 4.320 0.004 0.000 0.218 143 A C 2.352 180.121 177.584 0.308 0.000 1.175 143 A CA 1.562 53.805 52.037 0.343 0.000 0.628 143 A CB -0.648 18.591 19.000 0.399 0.000 0.814 143 A HN 0.494 nan 8.150 nan 0.000 0.444 144 R N -1.557 118.994 120.500 0.085 0.000 2.081 144 R HA -0.172 4.170 4.340 0.004 0.000 0.235 144 R C 1.960 178.224 176.300 -0.060 0.000 1.131 144 R CA 1.841 57.805 56.100 -0.226 0.000 0.960 144 R CB -0.486 29.281 30.300 -0.889 0.000 0.856 144 R HN 0.500 nan 8.270 nan 0.000 0.436 145 F N 0.549 120.320 119.950 -0.299 0.000 2.091 145 F HA -0.271 4.259 4.527 0.005 0.000 0.299 145 F C 1.394 177.027 175.800 -0.278 0.000 1.103 145 F CA 1.599 59.361 58.000 -0.396 0.000 1.228 145 F CB -0.401 38.221 39.000 -0.629 0.000 0.984 145 F HN 0.026 nan 8.300 nan 0.000 0.477 146 Y N 0.265 120.480 120.300 -0.141 0.000 2.243 146 Y HA 0.089 4.642 4.550 0.004 0.000 0.293 146 Y C 2.661 178.499 175.900 -0.102 0.000 1.124 146 Y CA 0.623 58.592 58.100 -0.218 0.000 1.159 146 Y CB -1.626 36.846 38.460 0.020 0.000 1.008 146 Y HN 0.139 nan 8.280 nan 0.000 0.527 147 A N 0.375 123.362 122.820 0.279 0.000 1.948 147 A HA -0.189 4.134 4.320 0.004 0.000 0.220 147 A C 2.490 180.269 177.584 0.325 0.000 1.177 147 A CA 2.077 54.341 52.037 0.379 0.000 0.636 147 A CB -1.218 18.176 19.000 0.657 0.000 0.815 147 A HN 0.401 nan 8.150 nan 0.000 0.449 148 A N -0.777 122.164 122.820 0.202 0.000 1.933 148 A HA -0.225 4.098 4.320 0.004 0.000 0.218 148 A C 2.105 179.730 177.584 0.068 0.000 1.175 148 A CA 1.713 53.762 52.037 0.019 0.000 0.628 148 A CB -0.539 18.215 19.000 -0.410 0.000 0.814 148 A HN 0.675 nan 8.150 nan 0.000 0.444 149 Q N -0.719 118.958 119.800 -0.205 0.000 2.119 149 Q HA -0.083 4.260 4.340 0.004 0.000 0.201 149 Q C 1.867 177.798 176.000 -0.116 0.000 0.972 149 Q CA 1.154 56.711 55.803 -0.410 0.000 0.847 149 Q CB -0.202 27.982 28.738 -0.924 0.000 0.903 149 Q HN 0.594 nan 8.270 nan 0.000 0.433 150 I N -0.010 120.494 120.570 -0.110 0.000 2.439 150 I HA -0.163 4.009 4.170 0.004 0.000 0.251 150 I C 2.183 178.149 176.117 -0.252 0.000 1.139 150 I CA 0.911 62.050 61.300 -0.269 0.000 1.438 150 I CB -0.930 36.891 38.000 -0.297 0.000 1.085 150 I HN 0.053 nan 8.210 nan 0.000 0.427 151 V N 0.990 120.964 119.914 0.100 0.000 2.358 151 V HA -0.223 3.899 4.120 0.004 0.000 0.246 151 V C 2.588 178.831 176.094 0.248 0.000 1.047 151 V CA 1.381 63.855 62.300 0.290 0.000 1.035 151 V CB -0.445 31.532 31.823 0.257 0.000 0.658 151 V HN 0.303 nan 8.190 nan 0.000 0.452 152 L N -0.371 121.033 121.223 0.302 0.000 2.093 152 L HA -0.160 4.183 4.340 0.004 0.000 0.208 152 L C 2.626 179.668 176.870 0.287 0.000 1.085 152 L CA 1.873 56.939 54.840 0.378 0.000 0.755 152 L CB -0.975 41.489 42.059 0.675 0.000 0.904 152 L HN 0.374 nan 8.230 nan 0.000 0.435 153 T N -0.226 114.505 114.554 0.296 0.000 2.708 153 T HA -0.146 4.207 4.350 0.004 0.000 0.266 153 T C 1.692 176.425 174.700 0.056 0.000 1.037 153 T CA 1.245 63.425 62.100 0.134 0.000 1.146 153 T CB -0.274 68.695 68.868 0.168 0.000 0.865 153 T HN 0.053 nan 8.240 nan 0.000 0.435 154 F N 1.580 121.412 119.950 -0.196 0.000 2.171 154 F HA 0.019 4.550 4.527 0.006 0.000 0.300 154 F C 2.490 178.025 175.800 -0.442 0.000 1.090 154 F CA 0.363 58.005 58.000 -0.597 0.000 1.293 154 F CB -1.088 37.258 39.000 -1.090 0.000 1.013 154 F HN 0.293 nan 8.300 nan 0.000 0.486 155 E N -0.642 119.621 120.200 0.104 0.000 2.058 155 E HA -0.309 4.044 4.350 0.004 0.000 0.194 155 E C 2.294 178.898 176.600 0.007 0.000 0.997 155 E CA 1.535 58.002 56.400 0.112 0.000 0.801 155 E CB -0.496 29.262 29.700 0.096 0.000 0.746 155 E HN 0.436 nan 8.360 nan 0.000 0.450 156 Y N 1.058 121.216 120.300 -0.237 0.000 2.089 156 Y HA -0.229 4.325 4.550 0.007 0.000 0.282 156 Y C 2.020 177.791 175.900 -0.214 0.000 1.139 156 Y CA 1.947 59.837 58.100 -0.349 0.000 1.123 156 Y CB -0.390 37.478 38.460 -0.987 0.000 0.980 156 Y HN 0.022 nan 8.280 nan 0.000 0.493 157 L N -0.650 120.485 121.223 -0.146 0.000 2.017 157 L HA -0.295 4.048 4.340 0.004 0.000 0.208 157 L C 2.503 179.296 176.870 -0.128 0.000 1.073 157 L CA 1.932 56.687 54.840 -0.143 0.000 0.745 157 L CB -0.889 41.231 42.059 0.103 0.000 0.894 157 L HN 0.411 nan 8.230 nan 0.000 0.432 158 H N -0.884 118.078 119.070 -0.181 0.000 2.421 158 H HA -0.131 4.429 4.556 0.006 0.000 0.298 158 H C 2.544 177.764 175.328 -0.179 0.000 1.087 158 H CA 1.102 57.053 56.048 -0.163 0.000 1.330 158 H CB 0.132 29.854 29.762 -0.068 0.000 1.388 158 H HN 0.437 nan 8.280 nan 0.000 0.526 159 S N 1.004 116.655 115.700 -0.082 0.000 2.442 159 S HA -0.088 4.385 4.470 0.004 0.000 0.236 159 S C 1.712 176.150 174.600 -0.270 0.000 1.007 159 S CA 0.758 58.868 58.200 -0.150 0.000 0.965 159 S CB -0.367 62.742 63.200 -0.151 0.000 0.773 159 S HN 0.338 nan 8.310 nan 0.000 0.504 160 L N 1.289 122.252 121.223 -0.433 0.000 2.653 160 L HA 0.230 4.573 4.340 0.004 0.000 0.231 160 L C -0.193 176.385 176.870 -0.487 0.000 1.153 160 L CA 0.008 54.473 54.840 -0.624 0.000 0.933 160 L CB -0.586 40.797 42.059 -1.126 0.000 1.175 160 L HN 0.174 nan 8.230 nan 0.000 0.473 161 D N 0.408 120.630 120.400 -0.295 0.000 2.945 161 D HA -0.172 4.471 4.640 0.004 0.000 0.225 161 D C -0.053 176.121 176.300 -0.209 0.000 1.158 161 D CA 0.775 54.642 54.000 -0.221 0.000 0.805 161 D CB -1.350 39.338 40.800 -0.187 0.000 1.098 161 D HN 0.314 nan 8.370 nan 0.000 0.426 162 L N 0.695 121.797 121.223 -0.201 0.000 2.307 162 L HA 0.522 4.865 4.340 0.004 0.000 0.282 162 L C 0.875 177.715 176.870 -0.049 0.000 1.051 162 L CA -0.697 54.083 54.840 -0.101 0.000 0.804 162 L CB 1.384 43.406 42.059 -0.061 0.000 1.197 162 L HN -0.110 nan 8.230 nan 0.000 0.431 163 I N 1.611 122.147 120.570 -0.056 0.000 2.412 163 I HA 0.139 4.312 4.170 0.004 0.000 0.296 163 I C 0.128 176.237 176.117 -0.013 0.000 0.987 163 I CA -0.581 60.667 61.300 -0.086 0.000 1.180 163 I CB 1.761 39.696 38.000 -0.109 0.000 1.340 163 I HN 0.588 nan 8.210 nan 0.000 0.455 164 Y N 5.641 125.825 120.300 -0.193 0.000 2.201 164 Y HA 0.048 4.600 4.550 0.004 0.000 0.292 164 Y C 1.442 177.278 175.900 -0.106 0.000 1.119 164 Y CA 0.960 58.930 58.100 -0.217 0.000 1.127 164 Y CB 0.201 38.564 38.460 -0.162 0.000 1.019 164 Y HN 0.561 nan 8.280 nan 0.000 0.514 165 R N -0.206 120.175 120.500 -0.198 0.000 3.989 165 R HA -0.225 4.118 4.340 0.004 0.000 0.377 165 R C -0.580 175.597 176.300 -0.207 0.000 1.158 165 R CA 1.054 57.050 56.100 -0.173 0.000 1.035 165 R CB -2.122 28.119 30.300 -0.099 0.000 1.557 165 R HN 0.380 nan 8.270 nan 0.000 0.551 166 D N 0.140 120.270 120.400 -0.451 0.000 2.865 166 D HA 0.149 4.792 4.640 0.004 0.000 0.347 166 D C -0.746 175.571 176.300 0.028 0.000 1.498 166 D CA -0.448 53.438 54.000 -0.189 0.000 0.787 166 D CB 0.380 41.097 40.800 -0.139 0.000 1.190 166 D HN 0.049 nan 8.370 nan 0.000 0.445 167 L N 2.211 123.602 121.223 0.281 0.000 2.499 167 L HA 0.254 4.597 4.340 0.004 0.000 0.273 167 L C -0.065 176.703 176.870 -0.170 0.000 1.195 167 L CA 1.022 56.070 54.840 0.347 0.000 0.882 167 L CB -0.128 42.227 42.059 0.494 0.000 1.133 167 L HN 0.216 nan 8.230 nan 0.000 0.483 168 K N 2.331 122.615 120.400 -0.194 0.000 2.818 168 K HA 0.295 4.617 4.320 0.004 0.000 0.287 168 K C -2.822 173.743 176.600 -0.059 0.000 1.061 168 K CA -1.229 54.764 56.287 -0.490 0.000 0.858 168 K CB 0.179 32.303 32.500 -0.628 0.000 1.456 168 K HN 0.045 nan 8.250 nan 0.000 0.364 169 P HA -0.201 nan 4.420 nan 0.000 0.216 169 P C 0.477 177.888 177.300 0.184 0.000 1.150 169 P CA 1.519 64.725 63.100 0.176 0.000 0.843 169 P CB 0.139 32.007 31.700 0.280 0.000 0.787 170 E N -0.691 119.590 120.200 0.136 0.000 2.130 170 E HA -0.176 4.177 4.350 0.004 0.000 0.196 170 E C 1.151 177.811 176.600 0.099 0.000 0.998 170 E CA 1.196 57.631 56.400 0.058 0.000 0.806 170 E CB -0.713 28.932 29.700 -0.093 0.000 0.738 170 E HN 0.266 nan 8.360 nan 0.000 0.459 171 N N -0.152 118.616 118.700 0.113 0.000 2.268 171 N HA 0.104 4.847 4.740 0.004 0.000 0.204 171 N C -0.732 174.884 175.510 0.177 0.000 1.124 171 N CA 0.223 53.378 53.050 0.174 0.000 0.838 171 N CB 0.465 39.098 38.487 0.244 0.000 0.994 171 N HN 0.103 nan 8.380 nan 0.000 0.489 172 L N 1.490 122.793 121.223 0.135 0.000 2.337 172 L HA 0.424 4.767 4.340 0.004 0.000 0.269 172 L C -0.285 176.647 176.870 0.103 0.000 1.018 172 L CA -0.445 54.453 54.840 0.095 0.000 0.876 172 L CB 1.122 43.203 42.059 0.036 0.000 1.236 172 L HN -0.189 nan 8.230 nan 0.000 0.436 173 L N 3.818 125.120 121.223 0.132 0.000 2.395 173 L HA 0.413 4.756 4.340 0.004 0.000 0.269 173 L C -0.093 176.850 176.870 0.121 0.000 1.133 173 L CA -0.611 54.317 54.840 0.146 0.000 0.812 173 L CB 1.291 43.455 42.059 0.174 0.000 1.125 173 L HN 0.376 nan 8.230 nan 0.000 0.452 174 I N 1.870 122.522 120.570 0.136 0.000 2.339 174 I HA 0.194 4.367 4.170 0.004 0.000 0.290 174 I C -0.086 176.095 176.117 0.108 0.000 0.994 174 I CA -0.648 60.727 61.300 0.124 0.000 1.191 174 I CB 1.063 39.146 38.000 0.139 0.000 1.343 174 I HN 0.576 nan 8.210 nan 0.000 0.458 175 D N 4.774 125.245 120.400 0.118 0.000 2.451 175 D HA 0.143 4.786 4.640 0.004 0.000 0.259 175 D C 0.582 176.912 176.300 0.049 0.000 1.201 175 D CA -0.405 53.651 54.000 0.092 0.000 1.028 175 D CB 0.657 41.522 40.800 0.109 0.000 1.095 175 D HN 0.438 nan 8.370 nan 0.000 0.539 176 Q N -1.397 118.415 119.800 0.020 0.000 2.364 176 Q HA -0.128 4.215 4.340 0.004 0.000 0.209 176 Q C 1.022 176.985 176.000 -0.061 0.000 0.977 176 Q CA 1.098 56.870 55.803 -0.051 0.000 0.885 176 Q CB -0.064 28.585 28.738 -0.147 0.000 0.941 176 Q HN 0.413 nan 8.270 nan 0.000 0.464 177 Q N -1.206 118.608 119.800 0.023 0.000 2.319 177 Q HA 0.177 4.520 4.340 0.004 0.000 0.202 177 Q C 0.838 176.954 176.000 0.193 0.000 0.896 177 Q CA 0.617 56.474 55.803 0.090 0.000 0.942 177 Q CB 0.943 29.748 28.738 0.112 0.000 1.083 177 Q HN 0.428 nan 8.270 nan 0.000 0.510 178 G N -0.838 108.028 108.800 0.111 0.000 2.159 178 G HA2 -0.319 3.644 3.960 0.004 0.000 0.256 178 G HA3 -0.319 3.644 3.960 0.004 0.000 0.256 178 G C -0.313 174.767 174.900 0.299 0.000 0.977 178 G CA -0.060 45.093 45.100 0.089 0.000 0.652 178 G HN 0.293 nan 8.290 nan 0.000 0.531 179 Y N -0.101 120.335 120.300 0.226 0.000 2.374 179 Y HA 0.653 5.206 4.550 0.004 0.000 0.322 179 Y C 1.151 177.136 175.900 0.141 0.000 1.275 179 Y CA -1.272 56.959 58.100 0.218 0.000 1.307 179 Y CB 0.653 39.221 38.460 0.181 0.000 1.282 179 Y HN 0.020 nan 8.280 nan 0.000 0.509 180 I N 2.394 123.073 120.570 0.181 0.000 2.519 180 I HA 0.107 4.280 4.170 0.004 0.000 0.287 180 I C -0.316 175.928 176.117 0.212 0.000 1.047 180 I CA -0.529 60.829 61.300 0.096 0.000 1.381 180 I CB 0.805 38.775 38.000 -0.049 0.000 1.417 180 I HN 0.472 nan 8.210 nan 0.000 0.540 181 Q N 5.285 125.190 119.800 0.175 0.000 2.347 181 Q HA 0.348 4.691 4.340 0.004 0.000 0.265 181 Q C -0.899 175.212 176.000 0.184 0.000 1.024 181 Q CA -0.649 55.272 55.803 0.196 0.000 0.731 181 Q CB 2.494 31.333 28.738 0.168 0.000 1.245 181 Q HN 0.324 nan 8.270 nan 0.000 0.472 182 V N 2.374 122.412 119.914 0.206 0.000 2.555 182 V HA 0.289 4.412 4.120 0.004 0.000 0.286 182 V C 0.690 176.981 176.094 0.328 0.000 1.044 182 V CA 0.305 62.731 62.300 0.210 0.000 1.026 182 V CB 1.248 33.142 31.823 0.119 0.000 0.981 182 V HN 0.678 nan 8.190 nan 0.000 0.480 183 T N 2.217 116.981 114.554 0.351 0.000 2.858 183 T HA 0.450 4.802 4.350 0.004 0.000 0.285 183 T C -0.591 174.403 174.700 0.490 0.000 1.052 183 T CA -0.186 62.147 62.100 0.389 0.000 1.009 183 T CB 1.191 70.220 68.868 0.269 0.000 1.241 183 T HN 0.922 nan 8.240 nan 0.000 0.542 184 D N 0.572 121.214 120.400 0.402 0.000 3.437 184 D HA -0.153 4.490 4.640 0.004 0.000 0.243 184 D C -0.531 175.997 176.300 0.380 0.000 1.104 184 D CA 0.349 54.526 54.000 0.296 0.000 1.009 184 D CB -1.213 39.674 40.800 0.145 0.000 0.937 184 D HN 0.384 nan 8.370 nan 0.000 0.417 185 F N 0.600 120.649 119.950 0.166 0.000 2.696 185 F HA 0.348 4.877 4.527 0.004 0.000 0.296 185 F C 2.223 178.038 175.800 0.024 0.000 1.181 185 F CA 0.347 58.450 58.000 0.171 0.000 1.411 185 F CB 0.132 39.278 39.000 0.244 0.000 1.014 185 F HN 0.364 nan 8.300 nan 0.000 0.512 186 G N -0.392 108.393 108.800 -0.025 0.000 2.450 186 G HA2 -0.270 3.693 3.960 0.004 0.000 0.220 186 G HA3 -0.270 3.693 3.960 0.004 0.000 0.220 186 G C 1.162 175.839 174.900 -0.372 0.000 1.130 186 G CA 0.743 45.706 45.100 -0.228 0.000 0.760 186 G HN 0.306 nan 8.290 nan 0.000 0.557 187 F N 1.126 120.984 119.950 -0.153 0.000 2.653 187 F HA 0.599 5.128 4.527 0.004 0.000 0.304 187 F C 1.419 177.102 175.800 -0.195 0.000 1.092 187 F CA -1.249 56.568 58.000 -0.305 0.000 1.279 187 F CB -0.134 38.665 39.000 -0.335 0.000 1.044 187 F HN 0.145 nan 8.300 nan 0.000 0.564 188 A N 1.433 124.267 122.820 0.024 0.000 2.462 188 A HA 0.431 4.754 4.320 0.004 0.000 0.243 188 A C 0.310 178.001 177.584 0.178 0.000 1.076 188 A CA 0.020 52.097 52.037 0.066 0.000 0.773 188 A CB 0.258 19.339 19.000 0.134 0.000 1.010 188 A HN 0.306 nan 8.150 nan 0.000 0.493 189 K N 1.264 121.751 120.400 0.144 0.000 2.523 189 K HA 0.415 4.738 4.320 0.004 0.000 0.257 189 K C -0.790 175.873 176.600 0.105 0.000 0.932 189 K CA -0.690 55.698 56.287 0.168 0.000 0.812 189 K CB 1.639 34.225 32.500 0.144 0.000 1.326 189 K HN 0.764 nan 8.250 nan 0.000 0.433 190 R N 3.136 123.715 120.500 0.131 0.000 2.210 190 R HA 0.359 4.702 4.340 0.004 0.000 0.338 190 R C -1.442 174.869 176.300 0.018 0.000 1.062 190 R CA -0.326 55.784 56.100 0.017 0.000 0.902 190 R CB 0.703 30.972 30.300 -0.052 0.000 1.050 190 R HN 0.276 nan 8.270 nan 0.000 0.461 191 V N 5.511 125.398 119.914 -0.046 0.000 2.569 191 V HA 0.310 4.432 4.120 0.004 0.000 0.301 191 V C -0.675 175.372 176.094 -0.079 0.000 1.044 191 V CA -0.961 61.308 62.300 -0.051 0.000 0.874 191 V CB 1.871 33.640 31.823 -0.090 0.000 1.002 191 V HN 0.737 nan 8.190 nan 0.000 0.424 192 K N 3.228 123.599 120.400 -0.050 0.000 2.185 192 K HA 0.748 5.071 4.320 0.004 0.000 0.269 192 K C 0.784 177.357 176.600 -0.044 0.000 0.987 192 K CA 0.211 56.466 56.287 -0.053 0.000 0.865 192 K CB 1.917 34.398 32.500 -0.032 0.000 1.090 192 K HN 1.067 nan 8.250 nan 0.000 0.450 193 G N 2.905 111.668 108.800 -0.061 0.000 2.509 193 G HA2 -0.291 3.672 3.960 0.004 0.000 0.256 193 G HA3 -0.291 3.672 3.960 0.004 0.000 0.256 193 G C -0.612 174.213 174.900 -0.126 0.000 1.152 193 G CA -0.522 44.541 45.100 -0.061 0.000 0.951 193 G HN 0.598 nan 8.290 nan 0.000 0.559 194 R N -0.353 120.061 120.500 -0.144 0.000 2.720 194 R HA 0.752 5.095 4.340 0.004 0.000 0.272 194 R C -0.272 175.781 176.300 -0.412 0.000 0.991 194 R CA -0.019 55.846 56.100 -0.392 0.000 1.010 194 R CB 1.903 31.843 30.300 -0.601 0.000 1.141 194 R HN 0.653 nan 8.270 nan 0.000 0.494 195 T N -0.226 113.866 114.554 -0.772 0.000 2.865 195 T HA 0.531 4.884 4.350 0.004 0.000 0.294 195 T C -1.419 172.688 174.700 -0.989 0.000 1.119 195 T CA -0.566 61.197 62.100 -0.562 0.000 1.007 195 T CB 0.986 69.605 68.868 -0.416 0.000 1.225 195 T HN 0.388 nan 8.240 nan 0.000 0.515 199 C N 1.486 120.646 119.300 -0.233 0.000 3.288 199 C HA 1.056 5.518 4.460 0.004 0.000 0.318 199 C C 0.382 175.045 174.990 -0.545 0.000 1.356 199 C CA 0.256 58.966 59.018 -0.515 0.000 1.359 199 C CB 1.050 28.276 27.740 -0.856 0.000 1.688 199 C HN 1.638 nan 8.230 nan 0.000 0.467 200 G N 0.918 109.322 108.800 -0.661 0.000 2.298 200 G HA2 0.430 4.393 3.960 0.004 0.000 0.309 200 G HA3 0.430 4.393 3.960 0.004 0.000 0.309 200 G C -0.904 173.969 174.900 -0.045 0.000 1.279 200 G CA -0.061 44.874 45.100 -0.276 0.000 1.042 200 G HN 1.467 nan 8.290 nan 0.000 0.480 201 T N 2.497 117.098 114.554 0.079 0.000 2.792 201 T HA 0.593 4.946 4.350 0.004 0.000 0.280 201 T C -1.518 173.330 174.700 0.247 0.000 0.990 201 T CA -0.720 61.479 62.100 0.165 0.000 0.960 201 T CB 2.366 71.338 68.868 0.172 0.000 0.939 201 T HN 0.281 nan 8.240 nan 0.000 0.439 202 P HA -0.171 nan 4.420 nan 0.000 0.217 202 P C 1.225 178.728 177.300 0.338 0.000 1.162 202 P CA 1.255 64.570 63.100 0.358 0.000 0.901 202 P CB 0.266 32.103 31.700 0.227 0.000 0.793 203 E N -2.576 117.820 120.200 0.326 0.000 2.265 203 E HA -0.165 4.187 4.350 0.004 0.000 0.196 203 E C 1.259 178.002 176.600 0.239 0.000 0.996 203 E CA 1.025 57.606 56.400 0.302 0.000 0.832 203 E CB -0.556 29.335 29.700 0.318 0.000 0.756 203 E HN 0.448 nan 8.360 nan 0.000 0.491 204 Y N -0.533 119.935 120.300 0.281 0.000 2.467 204 Y HA 0.233 4.785 4.550 0.004 0.000 0.250 204 Y C 0.196 176.264 175.900 0.280 0.000 1.155 204 Y CA -0.287 58.004 58.100 0.318 0.000 1.249 204 Y CB 0.476 39.087 38.460 0.251 0.000 1.146 204 Y HN -0.117 nan 8.280 nan 0.000 0.524 205 L N 1.124 122.485 121.223 0.230 0.000 2.410 205 L HA 0.273 4.616 4.340 0.004 0.000 0.273 205 L C 0.755 177.425 176.870 -0.333 0.000 1.144 205 L CA -0.590 54.217 54.840 -0.056 0.000 0.863 205 L CB 0.366 42.342 42.059 -0.138 0.000 1.140 205 L HN 0.097 nan 8.230 nan 0.000 0.463 206 A N 6.062 128.513 122.820 -0.614 0.000 2.406 206 A HA 0.306 4.628 4.320 0.004 0.000 0.243 206 A C -1.496 175.519 177.584 -0.949 0.000 1.082 206 A CA -1.081 50.202 52.037 -1.257 0.000 0.786 206 A CB 0.004 18.523 19.000 -0.802 0.000 1.029 206 A HN 0.607 nan 8.150 nan 0.000 0.495 207 P HA -0.155 nan 4.420 nan 0.000 0.216 207 P C 0.765 177.801 177.300 -0.440 0.000 1.150 207 P CA 1.622 64.340 63.100 -0.636 0.000 0.837 207 P CB 0.094 31.457 31.700 -0.562 0.000 0.786 208 E N -0.494 119.460 120.200 -0.411 0.000 2.118 208 E HA -0.151 4.202 4.350 0.004 0.000 0.195 208 E C 2.034 178.447 176.600 -0.311 0.000 0.992 208 E CA 0.967 57.196 56.400 -0.284 0.000 0.804 208 E CB -1.042 28.528 29.700 -0.217 0.000 0.741 208 E HN 0.284 nan 8.360 nan 0.000 0.458 209 I N 0.408 120.680 120.570 -0.498 0.000 2.142 209 I HA -0.247 3.926 4.170 0.004 0.000 0.240 209 I C 2.188 178.087 176.117 -0.363 0.000 1.078 209 I CA 1.107 62.078 61.300 -0.547 0.000 1.343 209 I CB -0.290 37.275 38.000 -0.725 0.000 1.046 209 I HN 0.074 nan 8.210 nan 0.000 0.405 210 I N 0.568 120.891 120.570 -0.412 0.000 2.286 210 I HA -0.277 3.896 4.170 0.004 0.000 0.248 210 I C 2.064 178.023 176.117 -0.262 0.000 1.115 210 I CA 1.421 62.474 61.300 -0.412 0.000 1.392 210 I CB -0.180 37.548 38.000 -0.453 0.000 1.065 210 I HN 0.208 nan 8.210 nan 0.000 0.418 211 L N -0.042 121.055 121.223 -0.211 0.000 2.591 211 L HA 0.084 4.427 4.340 0.004 0.000 0.228 211 L C 0.756 177.586 176.870 -0.065 0.000 1.133 211 L CA 0.015 54.779 54.840 -0.128 0.000 0.880 211 L CB -0.250 41.736 42.059 -0.122 0.000 1.033 211 L HN 0.196 nan 8.230 nan 0.000 0.450 212 S N 0.188 115.856 115.700 -0.054 0.000 3.698 212 S HA -0.206 4.266 4.470 0.004 0.000 0.338 212 S C 1.074 175.748 174.600 0.123 0.000 1.089 212 S CA 1.302 59.530 58.200 0.046 0.000 0.991 212 S CB -1.325 61.903 63.200 0.047 0.000 0.909 212 S HN 0.765 nan 8.310 nan 0.000 0.485 213 K N 0.673 121.102 120.400 0.049 0.000 2.374 213 K HA 0.496 4.819 4.320 0.004 0.000 0.202 213 K C 0.731 177.303 176.600 -0.047 0.000 1.040 213 K CA 0.126 56.457 56.287 0.074 0.000 1.085 213 K CB 0.671 33.182 32.500 0.017 0.000 0.873 213 K HN 1.000 nan 8.250 nan 0.000 0.539 214 G N 1.580 110.101 108.800 -0.464 0.000 3.209 214 G HA2 -0.122 3.840 3.960 0.004 0.000 0.686 214 G HA3 -0.122 3.840 3.960 0.004 0.000 0.686 214 G C -0.960 173.571 174.900 -0.615 0.000 1.065 214 G CA -0.478 43.848 45.100 -1.291 0.000 0.812 214 G HN 0.425 nan 8.290 nan 0.000 0.573 215 Y N 0.424 120.306 120.300 -0.697 0.000 2.644 215 Y HA 0.865 5.418 4.550 0.005 0.000 0.338 215 Y C -0.145 175.552 175.900 -0.339 0.000 1.119 215 Y CA -0.942 56.915 58.100 -0.406 0.000 1.060 215 Y CB 1.076 39.341 38.460 -0.325 0.000 1.294 215 Y HN 1.010 nan 8.280 nan 0.000 0.472 216 N N -0.816 117.867 118.700 -0.028 0.000 3.455 216 N HA 0.335 5.077 4.740 0.004 0.000 0.358 216 N C -0.080 175.383 175.510 -0.077 0.000 1.580 216 N CA -0.871 52.114 53.050 -0.109 0.000 0.692 216 N CB 0.566 38.979 38.487 -0.123 0.000 1.978 216 N HN 0.633 nan 8.380 nan 0.000 0.651 217 K N -0.619 119.653 120.400 -0.214 0.000 2.228 217 K HA -0.123 4.199 4.320 0.004 0.000 0.205 217 K C 1.660 178.135 176.600 -0.208 0.000 1.045 217 K CA 1.713 57.734 56.287 -0.442 0.000 0.931 217 K CB -0.567 31.552 32.500 -0.635 0.000 0.727 217 K HN 0.563 nan 8.250 nan 0.000 0.458 218 A N 1.408 124.247 122.820 0.030 0.000 2.076 218 A HA -0.135 4.188 4.320 0.004 0.000 0.220 218 A C 2.343 180.048 177.584 0.201 0.000 1.160 218 A CA 1.670 53.848 52.037 0.235 0.000 0.653 218 A CB -0.818 18.300 19.000 0.198 0.000 0.801 218 A HN 0.253 nan 8.150 nan 0.000 0.455 219 V N -2.303 117.641 119.914 0.051 0.000 2.594 219 V HA -0.193 3.930 4.120 0.004 0.000 0.253 219 V C 1.627 177.773 176.094 0.087 0.000 1.069 219 V CA 2.366 64.677 62.300 0.017 0.000 1.082 219 V CB -0.728 30.986 31.823 -0.181 0.000 0.680 219 V HN 0.378 nan 8.190 nan 0.000 0.469 220 D N -0.205 120.147 120.400 -0.080 0.000 2.183 220 D HA -0.086 4.557 4.640 0.004 0.000 0.203 220 D C 1.799 178.117 176.300 0.031 0.000 0.969 220 D CA 1.575 55.423 54.000 -0.253 0.000 0.842 220 D CB -0.251 39.957 40.800 -0.986 0.000 0.957 220 D HN 0.734 nan 8.370 nan 0.000 0.484 221 W N 0.405 121.881 121.300 0.293 0.000 2.418 221 W HA -0.050 4.611 4.660 0.001 0.000 0.292 221 W C 2.369 179.094 176.519 0.343 0.000 1.213 221 W CA -0.336 57.221 57.345 0.353 0.000 1.283 221 W CB -0.410 29.231 29.460 0.302 0.000 1.119 221 W HN 0.038 nan 8.180 nan 0.000 0.542 222 W N 1.616 123.136 121.300 0.366 0.000 2.317 222 W HA -0.299 4.364 4.660 0.004 0.000 0.318 222 W C 2.064 178.747 176.519 0.273 0.000 1.227 222 W CA 2.740 60.238 57.345 0.255 0.000 1.269 222 W CB -0.982 28.563 29.460 0.141 0.000 1.155 222 W HN -0.083 nan 8.180 nan 0.000 0.484 223 A N 0.804 123.964 122.820 0.567 0.000 1.972 223 A HA -0.203 4.120 4.320 0.004 0.000 0.219 223 A C 1.977 179.855 177.584 0.491 0.000 1.169 223 A CA 1.706 54.082 52.037 0.565 0.000 0.635 223 A CB -1.088 18.275 19.000 0.604 0.000 0.810 223 A HN 0.381 nan 8.150 nan 0.000 0.446 224 L N 0.171 121.686 121.223 0.487 0.000 2.017 224 L HA -0.053 4.290 4.340 0.004 0.000 0.208 224 L C 2.406 179.450 176.870 0.290 0.000 1.073 224 L CA 2.382 57.489 54.840 0.445 0.000 0.745 224 L CB -1.105 41.310 42.059 0.594 0.000 0.894 224 L HN 0.296 nan 8.230 nan 0.000 0.432 225 G N -0.961 107.944 108.800 0.175 0.000 2.476 225 G HA2 -0.246 3.717 3.960 0.004 0.000 0.218 225 G HA3 -0.246 3.717 3.960 0.004 0.000 0.218 225 G C 1.514 176.391 174.900 -0.038 0.000 1.164 225 G CA 1.293 46.390 45.100 -0.004 0.000 0.768 225 G HN 0.364 nan 8.290 nan 0.000 0.560 226 V N 0.669 120.516 119.914 -0.111 0.000 2.343 226 V HA -0.128 3.995 4.120 0.004 0.000 0.247 226 V C 2.657 178.774 176.094 0.038 0.000 1.051 226 V CA 1.656 63.832 62.300 -0.206 0.000 1.036 226 V CB -0.495 31.017 31.823 -0.518 0.000 0.654 226 V HN 0.365 nan 8.190 nan 0.000 0.451 227 L N 0.018 121.428 121.223 0.313 0.000 2.005 227 L HA -0.101 4.242 4.340 0.004 0.000 0.207 227 L C 2.213 179.254 176.870 0.285 0.000 1.072 227 L CA 1.890 56.994 54.840 0.440 0.000 0.744 227 L CB -0.431 41.897 42.059 0.449 0.000 0.895 227 L HN 0.196 nan 8.230 nan 0.000 0.433 228 I N -1.518 119.181 120.570 0.215 0.000 2.208 228 I HA -0.337 3.835 4.170 0.004 0.000 0.245 228 I C 2.391 178.534 176.117 0.042 0.000 1.097 228 I CA 1.628 62.993 61.300 0.108 0.000 1.363 228 I CB -0.537 37.440 38.000 -0.038 0.000 1.051 228 I HN 0.357 nan 8.210 nan 0.000 0.413 229 Y N 1.681 121.957 120.300 -0.039 0.000 2.097 229 Y HA -0.339 4.214 4.550 0.004 0.000 0.282 229 Y C 2.618 178.545 175.900 0.045 0.000 1.152 229 Y CA 2.227 60.352 58.100 0.043 0.000 1.136 229 Y CB -0.344 38.119 38.460 0.005 0.000 0.975 229 Y HN 0.168 nan 8.280 nan 0.000 0.498 230 E N -0.477 119.916 120.200 0.321 0.000 2.077 230 E HA -0.235 4.117 4.350 0.004 0.000 0.193 230 E C 2.244 178.866 176.600 0.037 0.000 0.989 230 E CA 1.514 58.030 56.400 0.194 0.000 0.800 230 E CB -0.207 29.637 29.700 0.241 0.000 0.746 230 E HN 0.538 nan 8.360 nan 0.000 0.452 231 M N 0.007 119.654 119.600 0.079 0.000 2.080 231 M HA -0.197 4.286 4.480 0.004 0.000 0.260 231 M C 2.407 178.688 176.300 -0.031 0.000 1.068 231 M CA 1.762 57.077 55.300 0.026 0.000 1.109 231 M CB -0.198 32.593 32.600 0.318 0.000 1.342 231 M HN 0.204 nan 8.290 nan 0.000 0.405 232 A N -0.530 122.285 122.820 -0.009 0.000 1.975 232 A HA 0.209 4.532 4.320 0.004 0.000 0.215 232 A C 2.212 179.865 177.584 0.115 0.000 1.170 232 A CA 1.378 53.400 52.037 -0.025 0.000 0.656 232 A CB -0.497 18.281 19.000 -0.371 0.000 0.821 232 A HN 0.482 nan 8.150 nan 0.000 0.449 233 A N -2.100 120.711 122.820 -0.015 0.000 1.997 233 A HA 0.418 4.741 4.320 0.004 0.000 0.212 233 A C 1.956 179.318 177.584 -0.371 0.000 1.178 233 A CA 1.362 53.230 52.037 -0.282 0.000 0.698 233 A CB -0.568 17.875 19.000 -0.928 0.000 0.842 233 A HN 1.761 nan 8.150 nan 0.000 0.458 234 G N -2.357 106.286 108.800 -0.262 0.000 2.176 234 G HA2 -0.254 3.708 3.960 0.004 0.000 0.253 234 G HA3 -0.254 3.708 3.960 0.004 0.000 0.253 234 G C 0.073 174.955 174.900 -0.029 0.000 0.979 234 G CA 0.786 45.784 45.100 -0.170 0.000 0.641 234 G HN 1.632 nan 8.290 nan 0.000 0.530 235 Y N -1.971 118.366 120.300 0.062 0.000 2.609 235 Y HA 0.812 5.364 4.550 0.004 0.000 0.336 235 Y C -2.959 173.089 175.900 0.247 0.000 1.129 235 Y CA -2.857 55.286 58.100 0.072 0.000 1.040 235 Y CB 0.759 39.214 38.460 -0.008 0.000 1.310 235 Y HN 0.088 nan 8.280 nan 0.000 0.460 236 P HA 0.277 nan 4.420 nan 0.000 0.278 236 P C -2.364 174.939 177.300 0.006 0.000 1.258 236 P CA -2.028 61.193 63.100 0.203 0.000 0.811 236 P CB 1.716 33.500 31.700 0.139 0.000 1.063 237 P HA 0.002 nan 4.420 nan 0.000 0.221 237 P C -0.297 176.263 177.300 -1.233 0.000 1.150 237 P CA 1.306 63.477 63.100 -1.549 0.000 0.800 237 P CB 0.008 30.378 31.700 -2.216 0.000 0.787 238 F N 0.871 120.698 119.950 -0.205 0.000 2.553 238 F HA 0.467 4.997 4.527 0.005 0.000 0.335 238 F C 0.020 175.820 175.800 0.001 0.000 1.148 238 F CA -1.346 56.556 58.000 -0.164 0.000 0.963 238 F CB 1.151 40.104 39.000 -0.078 0.000 1.217 238 F HN -0.212 nan 8.300 nan 0.000 0.441 239 F N 0.892 120.889 119.950 0.078 0.000 2.664 239 F HA 1.018 5.547 4.527 0.004 0.000 0.317 239 F C -0.838 174.968 175.800 0.010 0.000 1.108 239 F CA -1.691 56.336 58.000 0.045 0.000 0.957 239 F CB 1.473 40.493 39.000 0.035 0.000 1.365 239 F HN 0.666 nan 8.300 nan 0.000 0.475 240 A N 0.772 123.758 122.820 0.276 0.000 2.490 240 A HA 0.445 4.767 4.320 0.004 0.000 0.292 240 A C -0.463 177.188 177.584 0.111 0.000 1.047 240 A CA -0.424 51.694 52.037 0.134 0.000 0.632 240 A CB 0.231 19.233 19.000 0.003 0.000 1.323 240 A HN 0.675 nan 8.150 nan 0.000 0.448 241 D N 0.380 120.816 120.400 0.059 0.000 2.104 241 D HA -0.041 4.602 4.640 0.004 0.000 0.194 241 D C 0.232 176.539 176.300 0.012 0.000 0.994 241 D CA 1.702 55.723 54.000 0.035 0.000 0.830 241 D CB 0.213 41.024 40.800 0.017 0.000 0.959 241 D HN 0.406 nan 8.370 nan 0.000 0.452 242 Q N -1.202 118.586 119.800 -0.020 0.000 2.375 242 Q HA 0.235 4.577 4.340 0.004 0.000 0.271 242 Q C -1.906 174.008 176.000 -0.143 0.000 1.074 242 Q CA -1.808 53.962 55.803 -0.056 0.000 0.808 242 Q CB 2.338 31.046 28.738 -0.050 0.000 1.327 242 Q HN -0.152 nan 8.270 nan 0.000 0.441 243 P HA -0.220 nan 4.420 nan 0.000 0.217 243 P C 1.407 178.164 177.300 -0.905 0.000 1.158 243 P CA 1.132 63.927 63.100 -0.508 0.000 0.887 243 P CB 0.155 31.652 31.700 -0.339 0.000 0.792 244 I N -0.384 119.898 120.570 -0.481 0.000 2.248 244 I HA -0.275 3.898 4.170 0.004 0.000 0.248 244 I C 1.972 177.962 176.117 -0.213 0.000 1.107 244 I CA 1.742 62.878 61.300 -0.273 0.000 1.373 244 I CB -0.964 37.005 38.000 -0.053 0.000 1.055 244 I HN 0.000 nan 8.210 nan 0.000 0.418 245 Q N -0.208 119.479 119.800 -0.188 0.000 2.172 245 Q HA -0.063 4.280 4.340 0.004 0.000 0.200 245 Q C 2.310 178.236 176.000 -0.124 0.000 0.964 245 Q CA 1.570 57.304 55.803 -0.114 0.000 0.855 245 Q CB -0.089 28.603 28.738 -0.077 0.000 0.918 245 Q HN 0.550 nan 8.270 nan 0.000 0.444 246 I N -0.149 120.299 120.570 -0.203 0.000 2.179 246 I HA -0.278 3.895 4.170 0.004 0.000 0.242 246 I C 1.676 177.748 176.117 -0.074 0.000 1.088 246 I CA 1.114 62.337 61.300 -0.128 0.000 1.357 246 I CB -0.341 37.581 38.000 -0.131 0.000 1.051 246 I HN 0.188 nan 8.210 nan 0.000 0.409 247 Y N 1.308 121.570 120.300 -0.063 0.000 2.224 247 Y HA -0.199 4.355 4.550 0.006 0.000 0.289 247 Y C 2.499 178.315 175.900 -0.140 0.000 1.146 247 Y CA 0.663 58.691 58.100 -0.119 0.000 1.182 247 Y CB -1.174 37.229 38.460 -0.095 0.000 0.983 247 Y HN 0.263 nan 8.280 nan 0.000 0.524 248 E N 0.380 120.597 120.200 0.030 0.000 2.051 248 E HA -0.202 4.151 4.350 0.004 0.000 0.192 248 E C 2.064 178.628 176.600 -0.060 0.000 0.991 248 E CA 1.448 57.836 56.400 -0.019 0.000 0.799 248 E CB -0.147 29.539 29.700 -0.023 0.000 0.748 248 E HN 0.480 nan 8.360 nan 0.000 0.449 249 K N 0.443 120.801 120.400 -0.070 0.000 2.057 249 K HA -0.101 4.222 4.320 0.004 0.000 0.206 249 K C 2.210 178.654 176.600 -0.260 0.000 1.050 249 K CA 0.970 57.216 56.287 -0.068 0.000 0.935 249 K CB -0.132 32.392 32.500 0.040 0.000 0.715 249 K HN 0.118 nan 8.250 nan 0.000 0.439 250 I N 1.304 121.591 120.570 -0.472 0.000 2.127 250 I HA -0.276 3.897 4.170 0.004 0.000 0.241 250 I C 2.396 178.262 176.117 -0.419 0.000 1.075 250 I CA 1.329 62.153 61.300 -0.794 0.000 1.334 250 I CB -0.510 37.178 38.000 -0.519 0.000 1.040 250 I HN 0.029 nan 8.210 nan 0.000 0.405 251 V N -1.263 118.493 119.914 -0.263 0.000 2.759 251 V HA -0.165 3.958 4.120 0.004 0.000 0.256 251 V C 2.456 178.483 176.094 -0.112 0.000 1.080 251 V CA 1.745 63.931 62.300 -0.189 0.000 1.101 251 V CB -1.092 30.645 31.823 -0.142 0.000 0.698 251 V HN 0.542 nan 8.190 nan 0.000 0.477 252 S N 0.915 116.561 115.700 -0.091 0.000 2.447 252 S HA 0.162 4.635 4.470 0.004 0.000 0.233 252 S C 1.787 176.388 174.600 0.002 0.000 1.006 252 S CA 0.881 59.059 58.200 -0.036 0.000 0.957 252 S CB -0.787 62.398 63.200 -0.025 0.000 0.773 252 S HN 2.066 nan 8.310 nan 0.000 0.507 253 G N 1.067 109.885 108.800 0.030 0.000 2.256 253 G HA2 -0.218 3.744 3.960 0.004 0.000 0.272 253 G HA3 -0.218 3.744 3.960 0.004 0.000 0.272 253 G C -0.320 174.636 174.900 0.094 0.000 1.076 253 G CA 0.150 45.305 45.100 0.092 0.000 0.882 253 G HN 0.616 nan 8.290 nan 0.000 0.497 254 K N -0.133 120.340 120.400 0.122 0.000 2.690 254 K HA 0.507 4.829 4.320 0.004 0.000 0.243 254 K C -0.398 176.240 176.600 0.063 0.000 0.982 254 K CA -0.721 55.607 56.287 0.069 0.000 0.955 254 K CB 2.521 35.041 32.500 0.032 0.000 1.185 254 K HN 0.117 nan 8.250 nan 0.000 0.467 255 V N 2.487 122.342 119.914 -0.097 0.000 2.628 255 V HA 0.501 4.623 4.120 0.004 0.000 0.306 255 V C -0.055 175.706 176.094 -0.556 0.000 1.045 255 V CA -0.998 61.053 62.300 -0.415 0.000 0.905 255 V CB 1.908 33.333 31.823 -0.663 0.000 0.997 255 V HN 0.605 nan 8.190 nan 0.000 0.436 256 R N 2.303 122.473 120.500 -0.550 0.000 2.589 256 R HA 0.684 5.026 4.340 0.004 0.000 0.293 256 R C -1.599 174.390 176.300 -0.518 0.000 0.963 256 R CA -0.425 55.410 56.100 -0.442 0.000 0.905 256 R CB 1.844 32.016 30.300 -0.214 0.000 1.144 256 R HN 0.551 nan 8.270 nan 0.000 0.459 257 F N 1.929 121.792 119.950 -0.145 0.000 2.480 257 F HA 0.409 4.938 4.527 0.004 0.000 0.329 257 F C -1.663 173.786 175.800 -0.585 0.000 1.091 257 F CA -2.734 55.006 58.000 -0.434 0.000 0.972 257 F CB 0.935 39.738 39.000 -0.328 0.000 1.150 257 F HN 0.271 nan 8.300 nan 0.000 0.467 258 P HA 0.025 nan 4.420 nan 0.000 0.267 258 P C 0.651 177.691 177.300 -0.433 0.000 1.200 258 P CA 0.111 62.824 63.100 -0.644 0.000 0.772 258 P CB 0.634 31.697 31.700 -1.063 0.000 0.855 259 S N 1.431 117.030 115.700 -0.169 0.000 2.440 259 S HA -0.244 4.229 4.470 0.004 0.000 0.238 259 S C 1.454 176.058 174.600 0.008 0.000 1.010 259 S CA 1.513 59.685 58.200 -0.047 0.000 0.972 259 S CB -1.294 61.916 63.200 0.016 0.000 0.774 259 S HN 0.731 nan 8.310 nan 0.000 0.501 260 H N -1.205 117.890 119.070 0.043 0.000 2.548 260 H HA 0.400 4.959 4.556 0.005 0.000 0.265 260 H C -0.053 175.400 175.328 0.208 0.000 0.969 260 H CA -0.594 55.514 56.048 0.100 0.000 1.155 260 H CB -0.571 29.241 29.762 0.084 0.000 1.394 260 H HN 0.259 nan 8.280 nan 0.000 0.570 261 F N 3.007 122.757 119.950 -0.334 0.000 2.572 261 F HA 0.106 4.636 4.527 0.004 0.000 0.370 261 F C 1.100 176.817 175.800 -0.139 0.000 1.103 261 F CA -0.683 57.163 58.000 -0.256 0.000 1.286 261 F CB 0.391 39.178 39.000 -0.356 0.000 1.105 261 F HN 0.323 nan 8.300 nan 0.000 0.583 262 S N 1.424 117.132 115.700 0.015 0.000 2.589 262 S HA 0.088 4.561 4.470 0.004 0.000 0.265 262 S C 1.179 175.754 174.600 -0.043 0.000 1.342 262 S CA -0.304 57.904 58.200 0.013 0.000 1.005 262 S CB 0.916 64.152 63.200 0.060 0.000 0.909 262 S HN 0.546 nan 8.310 nan 0.000 0.555 263 S N 0.984 116.673 115.700 -0.019 0.000 2.383 263 S HA -0.089 4.384 4.470 0.004 0.000 0.227 263 S C 1.296 175.870 174.600 -0.044 0.000 1.026 263 S CA 1.231 59.404 58.200 -0.045 0.000 0.981 263 S CB -0.581 62.609 63.200 -0.017 0.000 0.818 263 S HN 0.780 nan 8.310 nan 0.000 0.472 264 D N 1.333 121.752 120.400 0.032 0.000 2.117 264 D HA -0.041 4.602 4.640 0.004 0.000 0.198 264 D C 1.892 178.181 176.300 -0.018 0.000 0.982 264 D CA 0.476 54.561 54.000 0.141 0.000 0.828 264 D CB -0.476 40.485 40.800 0.268 0.000 0.967 264 D HN 0.206 nan 8.370 nan 0.000 0.464 265 L N 1.363 122.430 121.223 -0.261 0.000 2.012 265 L HA -0.162 4.181 4.340 0.004 0.000 0.210 265 L C 1.873 178.341 176.870 -0.669 0.000 1.073 265 L CA 1.864 56.192 54.840 -0.852 0.000 0.748 265 L CB -0.478 41.018 42.059 -0.938 0.000 0.891 265 L HN -0.163 nan 8.230 nan 0.000 0.431 266 K N -0.563 119.519 120.400 -0.530 0.000 2.103 266 K HA -0.230 4.093 4.320 0.004 0.000 0.207 266 K C 1.886 178.155 176.600 -0.551 0.000 1.048 266 K CA 1.806 57.629 56.287 -0.773 0.000 0.930 266 K CB -0.286 31.788 32.500 -0.709 0.000 0.716 266 K HN 0.517 nan 8.250 nan 0.000 0.444 267 D N 0.107 120.332 120.400 -0.291 0.000 2.123 267 D HA -0.144 4.499 4.640 0.004 0.000 0.200 267 D C 1.779 177.952 176.300 -0.212 0.000 0.976 267 D CA 0.511 54.431 54.000 -0.134 0.000 0.831 267 D CB 0.092 40.934 40.800 0.070 0.000 0.974 267 D HN -0.007 nan 8.370 nan 0.000 0.469 268 L N 0.439 121.418 121.223 -0.406 0.000 1.989 268 L HA -0.113 4.229 4.340 0.004 0.000 0.211 268 L C 2.017 178.634 176.870 -0.422 0.000 1.071 268 L CA 1.676 56.106 54.840 -0.684 0.000 0.749 268 L CB -0.687 40.869 42.059 -0.838 0.000 0.890 268 L HN 0.219 nan 8.230 nan 0.000 0.431 269 L N -1.009 120.001 121.223 -0.354 0.000 2.093 269 L HA -0.177 4.166 4.340 0.004 0.000 0.208 269 L C 2.751 179.592 176.870 -0.048 0.000 1.085 269 L CA 1.131 55.882 54.840 -0.148 0.000 0.755 269 L CB -0.531 41.553 42.059 0.043 0.000 0.904 269 L HN 0.252 nan 8.230 nan 0.000 0.435 270 R N -0.079 120.392 120.500 -0.048 0.000 2.120 270 R HA -0.117 4.225 4.340 0.004 0.000 0.234 270 R C 2.001 178.239 176.300 -0.103 0.000 1.123 270 R CA 1.159 57.269 56.100 0.016 0.000 0.975 270 R CB -0.266 30.044 30.300 0.017 0.000 0.866 270 R HN 0.465 nan 8.270 nan 0.000 0.446 271 N N 0.380 118.910 118.700 -0.285 0.000 2.300 271 N HA -0.057 4.686 4.740 0.004 0.000 0.179 271 N C 1.783 177.150 175.510 -0.238 0.000 1.016 271 N CA 0.857 53.622 53.050 -0.475 0.000 0.876 271 N CB 0.160 37.855 38.487 -1.320 0.000 0.979 271 N HN 0.211 nan 8.380 nan 0.000 0.432 272 L N 0.519 121.653 121.223 -0.148 0.000 2.127 272 L HA 0.071 4.413 4.340 0.004 0.000 0.203 272 L C 1.161 178.005 176.870 -0.044 0.000 1.080 272 L CA 0.539 55.386 54.840 0.011 0.000 0.768 272 L CB -0.091 41.985 42.059 0.029 0.000 0.924 272 L HN 0.004 nan 8.230 nan 0.000 0.444 273 L N 0.875 121.975 121.223 -0.205 0.000 2.955 273 L HA 0.098 4.441 4.340 0.004 0.000 0.238 273 L C 0.106 176.978 176.870 0.002 0.000 1.359 273 L CA -0.280 54.261 54.840 -0.499 0.000 1.214 273 L CB -0.386 41.378 42.059 -0.491 0.000 1.600 273 L HN 0.167 nan 8.230 nan 0.000 0.442 274 Q N -0.131 119.797 119.800 0.214 0.000 2.349 274 Q HA 0.147 4.490 4.340 0.004 0.000 0.254 274 Q C 0.698 176.935 176.000 0.395 0.000 0.980 274 Q CA 0.007 55.963 55.803 0.255 0.000 0.924 274 Q CB 1.700 30.535 28.738 0.161 0.000 1.209 274 Q HN 0.159 nan 8.270 nan 0.000 0.445 275 V N 2.851 122.961 119.914 0.327 0.000 2.407 275 V HA -0.148 3.974 4.120 0.004 0.000 0.248 275 V C 0.623 176.768 176.094 0.085 0.000 1.055 275 V CA 1.797 64.201 62.300 0.174 0.000 1.049 275 V CB -0.313 31.563 31.823 0.088 0.000 0.662 275 V HN 0.816 nan 8.190 nan 0.000 0.455 276 D N 0.345 120.804 120.400 0.097 0.000 2.338 276 D HA 0.037 4.679 4.640 0.004 0.000 0.255 276 D C 0.808 177.162 176.300 0.091 0.000 1.237 276 D CA -0.136 53.906 54.000 0.070 0.000 0.883 276 D CB 1.288 42.127 40.800 0.065 0.000 1.087 276 D HN -0.031 nan 8.370 nan 0.000 0.485 277 L N 3.945 125.208 121.223 0.067 0.000 2.187 277 L HA -0.166 4.177 4.340 0.004 0.000 0.213 277 L C 2.510 179.432 176.870 0.087 0.000 1.100 277 L CA 1.865 56.752 54.840 0.079 0.000 0.765 277 L CB -1.075 41.007 42.059 0.039 0.000 0.904 277 L HN 0.647 nan 8.230 nan 0.000 0.437 278 T N -5.347 109.249 114.554 0.070 0.000 3.085 278 T HA -0.074 4.279 4.350 0.004 0.000 0.263 278 T C 1.690 176.442 174.700 0.087 0.000 1.127 278 T CA 0.767 62.907 62.100 0.067 0.000 1.103 278 T CB -0.012 68.885 68.868 0.048 0.000 0.921 278 T HN 0.129 nan 8.240 nan 0.000 0.510 279 K N 0.010 120.475 120.400 0.108 0.000 2.374 279 K HA 0.335 4.658 4.320 0.004 0.000 0.202 279 K C 0.754 177.466 176.600 0.187 0.000 1.040 279 K CA -0.284 56.083 56.287 0.133 0.000 1.085 279 K CB 0.593 33.155 32.500 0.104 0.000 0.873 279 K HN 0.193 nan 8.250 nan 0.000 0.539 280 R N 0.983 121.599 120.500 0.193 0.000 2.298 280 R HA 0.129 4.472 4.340 0.004 0.000 0.310 280 R C -0.773 175.713 176.300 0.311 0.000 1.068 280 R CA -0.450 55.794 56.100 0.239 0.000 0.957 280 R CB 0.262 30.713 30.300 0.253 0.000 1.003 280 R HN -0.157 nan 8.270 nan 0.000 0.454 281 F N 2.582 122.546 119.950 0.024 0.000 2.602 281 F HA 0.129 4.659 4.527 0.004 0.000 0.367 281 F C 1.738 177.392 175.800 -0.243 0.000 1.126 281 F CA 1.383 59.335 58.000 -0.080 0.000 1.321 281 F CB 0.896 39.855 39.000 -0.069 0.000 1.094 281 F HN 0.898 nan 8.300 nan 0.000 0.594 282 G N 2.803 111.385 108.800 -0.363 0.000 2.268 282 G HA2 -0.370 3.593 3.960 0.004 0.000 0.240 282 G HA3 -0.370 3.593 3.960 0.004 0.000 0.240 282 G C 0.884 175.668 174.900 -0.193 0.000 1.010 282 G CA 0.428 45.044 45.100 -0.806 0.000 0.618 282 G HN 0.658 nan 8.290 nan 0.000 0.516 283 N N 0.007 118.704 118.700 -0.004 0.000 2.200 283 N HA 0.443 5.186 4.740 0.004 0.000 0.224 283 N C 0.738 176.272 175.510 0.039 0.000 1.179 283 N CA -0.091 53.011 53.050 0.086 0.000 0.877 283 N CB 0.103 38.681 38.487 0.152 0.000 1.072 283 N HN 0.512 nan 8.380 nan 0.000 0.519 284 L N -0.241 120.973 121.223 -0.015 0.000 2.492 284 L HA 0.344 4.686 4.340 0.004 0.000 0.263 284 L C 1.799 178.641 176.870 -0.047 0.000 1.062 284 L CA -0.882 53.944 54.840 -0.022 0.000 0.817 284 L CB 0.453 42.489 42.059 -0.037 0.000 1.441 284 L HN -0.039 nan 8.230 nan 0.000 0.493 285 K N 0.709 121.084 120.400 -0.041 0.000 2.034 285 K HA -0.218 4.105 4.320 0.004 0.000 0.214 285 K C 1.206 177.766 176.600 -0.067 0.000 1.051 285 K CA 2.144 58.406 56.287 -0.042 0.000 0.931 285 K CB -0.134 32.346 32.500 -0.033 0.000 0.715 285 K HN 0.553 nan 8.250 nan 0.000 0.446 286 N N 0.489 119.127 118.700 -0.103 0.000 2.521 286 N HA 0.000 4.743 4.740 0.004 0.000 0.188 286 N C 1.097 176.512 175.510 -0.157 0.000 1.146 286 N CA 0.921 53.894 53.050 -0.129 0.000 0.893 286 N CB 0.169 38.562 38.487 -0.156 0.000 0.975 286 N HN 0.519 nan 8.380 nan 0.000 0.451 287 G N 0.799 109.506 108.800 -0.155 0.000 2.583 287 G HA2 -0.369 3.593 3.960 0.004 0.000 0.292 287 G HA3 -0.369 3.593 3.960 0.004 0.000 0.292 287 G C 0.933 175.666 174.900 -0.279 0.000 1.203 287 G CA 0.274 45.283 45.100 -0.152 0.000 0.987 287 G HN 0.197 nan 8.290 nan 0.000 0.554 288 V N 1.744 121.510 119.914 -0.247 0.000 2.626 288 V HA -0.096 4.027 4.120 0.004 0.000 0.252 288 V C 2.460 178.326 176.094 -0.380 0.000 1.067 288 V CA 2.911 64.982 62.300 -0.382 0.000 1.081 288 V CB -0.868 30.849 31.823 -0.177 0.000 0.686 288 V HN 0.627 nan 8.190 nan 0.000 0.468 289 N N -0.106 118.416 118.700 -0.297 0.000 2.272 289 N HA -0.187 4.555 4.740 0.004 0.000 0.185 289 N C 1.324 176.670 175.510 -0.273 0.000 1.014 289 N CA 1.352 54.237 53.050 -0.275 0.000 0.870 289 N CB -0.129 38.237 38.487 -0.201 0.000 0.975 289 N HN 0.515 nan 8.380 nan 0.000 0.433 290 D N 0.874 121.048 120.400 -0.377 0.000 2.182 290 D HA -0.099 4.544 4.640 0.004 0.000 0.201 290 D C 1.867 177.969 176.300 -0.330 0.000 0.986 290 D CA 0.780 54.450 54.000 -0.551 0.000 0.847 290 D CB 0.018 40.149 40.800 -1.114 0.000 0.942 290 D HN 0.386 nan 8.370 nan 0.000 0.467 291 I N 0.553 120.981 120.570 -0.238 0.000 2.235 291 I HA -0.174 3.999 4.170 0.004 0.000 0.241 291 I C 2.225 178.410 176.117 0.113 0.000 1.085 291 I CA 0.771 62.096 61.300 0.041 0.000 1.378 291 I CB -0.100 37.811 38.000 -0.147 0.000 1.076 291 I HN -0.161 nan 8.210 nan 0.000 0.415 292 K N 0.855 121.126 120.400 -0.215 0.000 2.152 292 K HA -0.129 4.193 4.320 0.004 0.000 0.206 292 K C 1.188 177.865 176.600 0.128 0.000 1.048 292 K CA 1.222 57.324 56.287 -0.307 0.000 0.933 292 K CB -0.177 31.780 32.500 -0.905 0.000 0.721 292 K HN 0.265 nan 8.250 nan 0.000 0.447 293 N N 0.072 118.825 118.700 0.088 0.000 2.270 293 N HA -0.061 4.682 4.740 0.004 0.000 0.198 293 N C -0.130 175.522 175.510 0.237 0.000 1.117 293 N CA 0.184 53.320 53.050 0.143 0.000 0.845 293 N CB 0.003 38.506 38.487 0.026 0.000 0.980 293 N HN 0.231 nan 8.380 nan 0.000 0.486 294 H N 1.666 120.915 119.070 0.298 0.000 2.707 294 H HA 0.081 4.639 4.556 0.004 0.000 0.359 294 H C 0.878 176.396 175.328 0.315 0.000 1.113 294 H CA 0.597 56.850 56.048 0.342 0.000 1.422 294 H CB 1.162 31.207 29.762 0.473 0.000 1.443 294 H HN -0.061 nan 8.280 nan 0.000 0.591 295 K N 2.841 123.171 120.400 -0.117 0.000 2.089 295 K HA -0.255 4.068 4.320 0.004 0.000 0.210 295 K C 1.958 178.707 176.600 0.247 0.000 1.048 295 K CA 2.018 58.329 56.287 0.040 0.000 0.926 295 K CB -0.212 32.236 32.500 -0.088 0.000 0.714 295 K HN 0.615 nan 8.250 nan 0.000 0.448 296 W N 0.495 121.975 121.300 0.300 0.000 2.325 296 W HA -0.168 4.494 4.660 0.004 0.000 0.299 296 W C 1.105 177.538 176.519 -0.143 0.000 1.215 296 W CA 1.342 58.689 57.345 0.003 0.000 1.244 296 W CB -0.164 29.190 29.460 -0.177 0.000 1.140 296 W HN -0.040 nan 8.180 nan 0.000 0.523 297 F N 0.013 120.123 119.950 0.265 0.000 2.692 297 F HA 0.263 4.792 4.527 0.005 0.000 0.303 297 F C 2.053 177.882 175.800 0.048 0.000 1.114 297 F CA 0.429 58.487 58.000 0.096 0.000 1.361 297 F CB -1.039 38.211 39.000 0.416 0.000 1.063 297 F HN -0.072 nan 8.300 nan 0.000 0.550 298 A N -0.050 122.862 122.820 0.154 0.000 1.940 298 A HA -0.211 4.112 4.320 0.004 0.000 0.219 298 A C 2.231 179.831 177.584 0.027 0.000 1.176 298 A CA 2.227 54.327 52.037 0.104 0.000 0.631 298 A CB -1.198 17.834 19.000 0.053 0.000 0.814 298 A HN 0.354 nan 8.150 nan 0.000 0.446 299 T N -2.813 111.705 114.554 -0.061 0.000 3.219 299 T HA 0.166 4.518 4.350 0.004 0.000 0.249 299 T C 0.359 174.973 174.700 -0.142 0.000 1.099 299 T CA 0.580 62.620 62.100 -0.100 0.000 0.988 299 T CB -0.588 68.193 68.868 -0.144 0.000 0.999 299 T HN 0.180 nan 8.240 nan 0.000 0.550 300 T N 3.189 117.642 114.554 -0.170 0.000 2.743 300 T HA 0.227 4.579 4.350 0.004 0.000 0.293 300 T C -0.442 174.032 174.700 -0.377 0.000 0.945 300 T CA -0.557 61.316 62.100 -0.379 0.000 1.030 300 T CB 1.103 69.549 68.868 -0.703 0.000 0.912 300 T HN 0.180 nan 8.240 nan 0.000 0.483 301 D N 2.534 122.772 120.400 -0.270 0.000 2.468 301 D HA 0.105 4.748 4.640 0.004 0.000 0.218 301 D C 0.315 176.556 176.300 -0.098 0.000 1.155 301 D CA -0.632 53.300 54.000 -0.113 0.000 0.924 301 D CB 0.253 41.028 40.800 -0.042 0.000 1.029 301 D HN 0.609 nan 8.370 nan 0.000 0.515 302 W N 2.579 123.900 121.300 0.035 0.000 2.350 302 W HA -0.140 4.524 4.660 0.007 0.000 0.289 302 W C 1.914 178.477 176.519 0.074 0.000 1.215 302 W CA -0.076 57.292 57.345 0.038 0.000 1.236 302 W CB -0.128 29.330 29.460 -0.002 0.000 1.130 302 W HN 0.417 nan 8.180 nan 0.000 0.541 303 I N 0.106 120.824 120.570 0.247 0.000 2.406 303 I HA -0.121 4.051 4.170 0.004 0.000 0.249 303 I C 2.507 178.734 176.117 0.182 0.000 1.122 303 I CA 1.418 62.831 61.300 0.189 0.000 1.431 303 I CB -1.287 36.782 38.000 0.115 0.000 1.087 303 I HN -0.051 nan 8.210 nan 0.000 0.424 304 A N 0.340 123.235 122.820 0.125 0.000 1.933 304 A HA -0.146 4.176 4.320 0.004 0.000 0.218 304 A C 2.379 180.047 177.584 0.140 0.000 1.175 304 A CA 1.470 53.565 52.037 0.098 0.000 0.628 304 A CB -0.808 18.227 19.000 0.057 0.000 0.814 304 A HN 0.355 nan 8.150 nan 0.000 0.444 305 I N -1.999 118.668 120.570 0.162 0.000 2.179 305 I HA -0.267 3.905 4.170 0.004 0.000 0.242 305 I C 2.450 178.793 176.117 0.378 0.000 1.088 305 I CA 1.827 63.270 61.300 0.240 0.000 1.357 305 I CB -0.385 37.656 38.000 0.067 0.000 1.051 305 I HN 0.580 nan 8.210 nan 0.000 0.409 306 Y N 1.761 122.198 120.300 0.229 0.000 2.151 306 Y HA -0.331 4.222 4.550 0.005 0.000 0.284 306 Y C 2.373 178.216 175.900 -0.095 0.000 1.166 306 Y CA 1.771 59.923 58.100 0.086 0.000 1.163 306 Y CB -0.190 38.251 38.460 -0.032 0.000 0.974 306 Y HN 0.213 nan 8.280 nan 0.000 0.511 307 Q N 0.309 120.041 119.800 -0.113 0.000 2.482 307 Q HA 0.031 4.374 4.340 0.004 0.000 0.209 307 Q C 0.038 175.895 176.000 -0.237 0.000 0.961 307 Q CA 0.402 56.068 55.803 -0.229 0.000 0.945 307 Q CB 0.086 28.802 28.738 -0.036 0.000 1.012 307 Q HN 0.417 nan 8.270 nan 0.000 0.515 308 R N -0.410 119.963 120.500 -0.212 0.000 3.531 308 R HA -0.218 4.125 4.340 0.004 0.000 0.280 308 R C 0.102 176.324 176.300 -0.130 0.000 1.130 308 R CA 0.713 56.566 56.100 -0.412 0.000 0.757 308 R CB -1.397 28.473 30.300 -0.717 0.000 1.218 308 R HN 0.181 nan 8.270 nan 0.000 0.454 309 K N 0.036 120.456 120.400 0.033 0.000 2.358 309 K HA 0.167 4.490 4.320 0.004 0.000 0.197 309 K C 0.202 176.861 176.600 0.097 0.000 1.025 309 K CA 0.073 56.385 56.287 0.042 0.000 1.104 309 K CB 1.041 33.548 32.500 0.012 0.000 0.855 309 K HN -0.062 nan 8.250 nan 0.000 0.531 310 V N 2.309 122.354 119.914 0.217 0.000 2.465 310 V HA 0.085 4.208 4.120 0.004 0.000 0.279 310 V C 0.182 176.350 176.094 0.123 0.000 1.045 310 V CA -0.606 61.789 62.300 0.158 0.000 0.938 310 V CB 1.285 33.228 31.823 0.200 0.000 0.986 310 V HN 0.176 nan 8.190 nan 0.000 0.467 311 E N 2.952 123.117 120.200 -0.059 0.000 2.366 311 E HA 0.389 4.741 4.350 0.004 0.000 0.266 311 E C 0.255 176.583 176.600 -0.454 0.000 1.015 311 E CA -0.182 56.120 56.400 -0.164 0.000 0.906 311 E CB 0.882 30.482 29.700 -0.166 0.000 0.979 311 E HN 0.861 nan 8.360 nan 0.000 0.443 312 A N 5.471 127.987 122.820 -0.505 0.000 2.425 312 A HA 0.156 4.479 4.320 0.004 0.000 0.249 312 A C -1.327 175.763 177.584 -0.823 0.000 1.084 312 A CA -1.075 50.374 52.037 -0.980 0.000 0.781 312 A CB 0.074 18.759 19.000 -0.526 0.000 1.019 312 A HN 0.552 nan 8.150 nan 0.000 0.490 313 P HA 0.045 nan 4.420 nan 0.000 0.233 313 P C -0.239 176.779 177.300 -0.470 0.000 1.167 313 P CA 0.975 63.579 63.100 -0.828 0.000 0.770 313 P CB 0.006 30.918 31.700 -1.313 0.000 0.837 314 F N 0.289 119.925 119.950 -0.525 0.000 2.651 314 F HA 0.455 4.984 4.527 0.004 0.000 0.329 314 F C -1.780 173.925 175.800 -0.158 0.000 1.186 314 F CA -1.292 56.557 58.000 -0.252 0.000 1.046 314 F CB 1.074 40.007 39.000 -0.112 0.000 1.296 314 F HN -0.435 nan 8.300 nan 0.000 0.497 315 I N 7.882 127.977 120.570 -0.792 0.000 2.330 315 I HA 0.425 4.598 4.170 0.004 0.000 0.289 315 I C -2.140 173.399 176.117 -0.963 0.000 1.001 315 I CA -2.383 58.481 61.300 -0.726 0.000 1.193 315 I CB 0.977 38.776 38.000 -0.336 0.000 1.345 315 I HN 0.392 nan 8.210 nan 0.000 0.461 316 P HA 0.025 nan 4.420 nan 0.000 0.266 316 P C -0.627 176.594 177.300 -0.132 0.000 1.193 316 P CA -0.293 62.512 63.100 -0.491 0.000 0.770 316 P CB 0.365 31.954 31.700 -0.185 0.000 0.836 317 K N 2.646 123.060 120.400 0.024 0.000 2.412 317 K HA 0.120 4.442 4.320 0.004 0.000 0.284 317 K C -0.121 176.560 176.600 0.135 0.000 1.046 317 K CA 0.213 56.547 56.287 0.080 0.000 0.999 317 K CB -0.330 32.228 32.500 0.098 0.000 0.941 317 K HN 0.481 nan 8.250 nan 0.000 0.474 318 F N 3.194 123.137 119.950 -0.012 0.000 2.424 318 F HA 0.074 4.603 4.527 0.004 0.000 0.356 318 F C 0.863 176.674 175.800 0.018 0.000 1.110 318 F CA 0.067 58.067 58.000 0.000 0.000 1.161 318 F CB 0.531 39.523 39.000 -0.014 0.000 1.115 318 F HN 0.377 nan 8.300 nan 0.000 0.507 319 K N 4.896 124.975 120.400 -0.535 0.000 2.564 319 K HA 0.394 4.717 4.320 0.004 0.000 0.205 319 K C 0.050 176.284 176.600 -0.610 0.000 1.053 319 K CA 0.054 56.096 56.287 -0.409 0.000 1.072 319 K CB 0.707 33.103 32.500 -0.173 0.000 0.822 319 K HN 0.908 nan 8.250 nan 0.000 0.497 320 G N 3.050 111.025 108.800 -1.376 0.000 2.619 320 G HA2 -0.135 3.827 3.960 0.004 0.000 0.686 320 G HA3 -0.135 3.827 3.960 0.004 0.000 0.686 320 G C -3.221 171.342 174.900 -0.563 0.000 1.256 320 G CA -1.226 43.333 45.100 -0.901 0.000 0.826 320 G HN -0.054 nan 8.290 nan 0.000 0.619 321 P HA 0.488 nan 4.420 nan 0.000 0.284 321 P C 0.906 177.908 177.300 -0.496 0.000 1.343 321 P CA 1.063 64.125 63.100 -0.063 0.000 0.826 321 P CB 0.768 32.541 31.700 0.122 0.000 0.956 322 G N 2.940 111.496 108.800 -0.405 0.000 2.624 322 G HA2 -0.167 3.795 3.960 0.004 0.000 0.190 322 G HA3 -0.167 3.795 3.960 0.004 0.000 0.190 322 G C -0.048 174.773 174.900 -0.132 0.000 1.008 322 G CA -0.273 44.473 45.100 -0.589 0.000 0.731 322 G HN 0.620 nan 8.290 nan 0.000 0.478 323 D N 1.447 121.818 120.400 -0.048 0.000 2.455 323 D HA 0.447 5.090 4.640 0.004 0.000 0.241 323 D C 1.423 177.852 176.300 0.214 0.000 1.138 323 D CA 1.329 55.351 54.000 0.036 0.000 0.877 323 D CB 0.904 41.683 40.800 -0.036 0.000 1.187 323 D HN 0.349 nan 8.370 nan 0.000 0.451 324 T N -0.642 114.038 114.554 0.210 0.000 3.288 324 T HA 0.108 4.461 4.350 0.004 0.000 0.293 324 T C 1.352 176.253 174.700 0.336 0.000 1.008 324 T CA 0.127 62.443 62.100 0.359 0.000 0.929 324 T CB -0.366 68.629 68.868 0.213 0.000 1.152 324 T HN 0.279 nan 8.240 nan 0.000 0.517 325 S N 1.640 117.471 115.700 0.218 0.000 2.474 325 S HA -0.048 4.425 4.470 0.004 0.000 0.235 325 S C 1.508 176.181 174.600 0.123 0.000 0.997 325 S CA 0.346 58.632 58.200 0.143 0.000 0.949 325 S CB -0.552 62.703 63.200 0.091 0.000 0.766 325 S HN 0.493 nan 8.310 nan 0.000 0.517 326 N N 0.570 119.350 118.700 0.134 0.000 2.383 326 N HA 0.288 5.031 4.740 0.004 0.000 0.192 326 N C -1.067 174.260 175.510 -0.304 0.000 1.141 326 N CA 0.246 53.242 53.050 -0.090 0.000 0.851 326 N CB 0.035 38.429 38.487 -0.154 0.000 0.976 326 N HN 0.430 nan 8.380 nan 0.000 0.465 327 F N 0.362 120.385 119.950 0.122 0.000 2.532 327 F HA 0.294 4.824 4.527 0.004 0.000 0.321 327 F C 0.470 176.340 175.800 0.116 0.000 1.089 327 F CA -1.255 56.837 58.000 0.153 0.000 0.926 327 F CB 1.258 40.386 39.000 0.214 0.000 1.168 327 F HN -0.257 nan 8.300 nan 0.000 0.459 328 D N 1.197 121.756 120.400 0.265 0.000 2.368 328 D HA 0.078 4.721 4.640 0.004 0.000 0.240 328 D C -0.500 175.783 176.300 -0.028 0.000 1.169 328 D CA 0.107 54.121 54.000 0.024 0.000 0.906 328 D CB 0.620 41.312 40.800 -0.180 0.000 1.187 328 D HN 0.355 nan 8.370 nan 0.000 0.435 329 D N 0.364 120.674 120.400 -0.151 0.000 2.255 329 D HA 0.225 4.868 4.640 0.004 0.000 0.249 329 D C -0.373 175.734 176.300 -0.321 0.000 1.078 329 D CA 0.171 54.115 54.000 -0.093 0.000 0.896 329 D CB 0.691 41.468 40.800 -0.038 0.000 1.194 329 D HN 0.255 nan 8.370 nan 0.000 0.429 330 Y N -0.091 120.232 120.300 0.039 0.000 2.570 330 Y HA 0.163 4.716 4.550 0.005 0.000 0.345 330 Y C 0.585 176.496 175.900 0.017 0.000 1.014 330 Y CA -1.085 57.030 58.100 0.025 0.000 1.063 330 Y CB 1.361 39.833 38.460 0.019 0.000 1.272 330 Y HN 0.241 nan 8.280 nan 0.000 0.477 331 E N 2.032 122.338 120.200 0.177 0.000 2.351 331 E HA 0.023 4.376 4.350 0.004 0.000 0.266 331 E C -0.865 175.790 176.600 0.091 0.000 1.031 331 E CA -0.306 56.154 56.400 0.100 0.000 0.911 331 E CB 0.495 30.240 29.700 0.075 0.000 0.986 331 E HN 0.368 nan 8.360 nan 0.000 0.446 332 E N 4.344 124.584 120.200 0.067 0.000 2.217 332 E HA 0.093 4.445 4.350 0.004 0.000 0.279 332 E C -0.595 176.026 176.600 0.035 0.000 1.068 332 E CA 0.253 56.683 56.400 0.050 0.000 0.882 332 E CB 0.880 30.606 29.700 0.043 0.000 1.039 332 E HN 0.532 nan 8.360 nan 0.000 0.418 333 E N 1.900 122.116 120.200 0.027 0.000 2.235 333 E HA 0.208 4.561 4.350 0.004 0.000 0.265 333 E C -0.268 176.342 176.600 0.017 0.000 0.940 333 E CA -0.830 55.581 56.400 0.019 0.000 0.819 333 E CB 1.508 31.216 29.700 0.013 0.000 1.206 333 E HN 0.276 nan 8.360 nan 0.000 0.409 334 E N 1.340 121.551 120.200 0.018 0.000 2.373 334 E HA 0.148 4.501 4.350 0.004 0.000 0.263 334 E C -0.174 176.439 176.600 0.021 0.000 1.073 334 E CA -0.184 56.228 56.400 0.021 0.000 0.894 334 E CB 0.812 30.525 29.700 0.022 0.000 1.008 334 E HN 0.308 nan 8.360 nan 0.000 0.420 335 I N 3.266 123.855 120.570 0.032 0.000 2.282 335 I HA 0.106 4.279 4.170 0.004 0.000 0.290 335 I C 0.649 176.794 176.117 0.048 0.000 1.090 335 I CA -0.266 61.059 61.300 0.043 0.000 1.231 335 I CB -0.209 37.837 38.000 0.077 0.000 1.434 335 I HN 0.262 nan 8.210 nan 0.000 0.487 336 R N 5.664 126.184 120.500 0.033 0.000 2.229 336 R HA 0.710 5.053 4.340 0.004 0.000 0.328 336 R C -0.902 175.421 176.300 0.039 0.000 1.009 336 R CA -0.545 55.575 56.100 0.034 0.000 0.864 336 R CB 1.203 31.517 30.300 0.022 0.000 1.085 336 R HN 0.205 nan 8.270 nan 0.000 0.453 340 N N 2.993 121.709 118.700 0.027 0.000 2.405 340 N HA 0.227 4.970 4.740 0.004 0.000 0.299 340 N C -0.541 174.987 175.510 0.030 0.000 1.075 340 N CA -0.282 52.784 53.050 0.027 0.000 0.884 340 N CB 1.867 40.368 38.487 0.022 0.000 1.194 340 N HN 0.154 nan 8.380 nan 0.000 0.491 341 E N 1.429 121.649 120.200 0.034 0.000 2.351 341 E HA -0.001 4.352 4.350 0.004 0.000 0.266 341 E C -0.846 175.777 176.600 0.038 0.000 1.031 341 E CA 0.017 56.440 56.400 0.039 0.000 0.911 341 E CB 0.421 30.149 29.700 0.046 0.000 0.986 341 E HN 0.128 nan 8.360 nan 0.000 0.446 342 K N 2.600 123.020 120.400 0.035 0.000 2.159 342 K HA 0.248 4.571 4.320 0.004 0.000 0.266 342 K C -0.616 176.032 176.600 0.079 0.000 0.975 342 K CA -0.379 55.932 56.287 0.041 0.000 0.865 342 K CB 1.138 33.651 32.500 0.021 0.000 1.087 342 K HN 0.654 nan 8.250 nan 0.000 0.446 343 C N 2.524 121.883 119.300 0.098 0.000 4.056 343 C HA -0.130 4.333 4.460 0.004 0.000 0.302 343 C C 1.816 176.915 174.990 0.182 0.000 1.356 343 C CA 0.453 59.565 59.018 0.157 0.000 2.074 343 C CB -2.378 25.552 27.740 0.317 0.000 1.328 343 C HN 1.083 nan 8.230 nan 0.000 0.684 344 G N 1.679 110.542 108.800 0.104 0.000 2.459 344 G HA2 -0.260 3.703 3.960 0.004 0.000 0.217 344 G HA3 -0.260 3.703 3.960 0.004 0.000 0.217 344 G C 1.441 176.387 174.900 0.078 0.000 1.183 344 G CA 1.142 46.299 45.100 0.096 0.000 0.776 344 G HN 0.861 nan 8.290 nan 0.000 0.552 345 K N 0.324 120.741 120.400 0.028 0.000 2.062 345 K HA 0.057 4.380 4.320 0.004 0.000 0.205 345 K C 2.120 178.676 176.600 -0.075 0.000 1.051 345 K CA 1.512 57.791 56.287 -0.013 0.000 0.941 345 K CB -0.251 32.233 32.500 -0.026 0.000 0.719 345 K HN 0.206 nan 8.250 nan 0.000 0.440 346 E N 0.552 120.657 120.200 -0.158 0.000 2.118 346 E HA -0.114 4.238 4.350 0.004 0.000 0.195 346 E C 0.623 176.858 176.600 -0.609 0.000 0.992 346 E CA 1.372 57.502 56.400 -0.451 0.000 0.804 346 E CB -0.099 29.184 29.700 -0.694 0.000 0.741 346 E HN 0.414 nan 8.360 nan 0.000 0.458 347 F N -0.726 119.225 119.950 0.001 0.000 2.772 347 F HA 0.298 4.828 4.527 0.005 0.000 0.302 347 F C 1.737 177.584 175.800 0.078 0.000 1.136 347 F CA -0.280 57.740 58.000 0.033 0.000 1.322 347 F CB 0.216 39.191 39.000 -0.043 0.000 0.967 347 F HN -0.124 nan 8.300 nan 0.000 0.513 348 S N 1.108 116.888 115.700 0.132 0.000 2.374 348 S HA -0.280 4.192 4.470 0.004 0.000 0.227 348 S C 2.194 176.868 174.600 0.122 0.000 1.037 348 S CA 2.343 60.608 58.200 0.108 0.000 1.024 348 S CB -0.197 63.029 63.200 0.043 0.000 0.861 348 S HN 0.696 nan 8.310 nan 0.000 0.456 349 E N -1.072 119.195 120.200 0.111 0.000 2.371 349 E HA 0.010 4.362 4.350 0.004 0.000 0.194 349 E C 0.800 177.467 176.600 0.112 0.000 1.012 349 E CA -0.167 56.276 56.400 0.072 0.000 0.860 349 E CB -0.254 29.452 29.700 0.011 0.000 0.811 349 E HN 0.545 nan 8.360 nan 0.000 0.502 350 F N 0.000 120.000 119.950 0.083 0.000 2.286 350 F HA 0.000 4.530 4.527 0.004 0.000 0.279 350 F CA 0.000 58.055 58.000 0.092 0.000 1.383 350 F CB 0.000 39.088 39.000 0.146 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574