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 2wjx_1_C DATA FIRST_RESID 25 DATA SEQUENCE NSIQIGGLFP RGADQEYSAF RVGMVQFSTS EFRLTPHIDN LEVANSFAVT DATA SEQUENCE NAFcSQFSRG VYAIFGFYDK KSVNTITSFC GTLHVSFITP SFPTDGTHPF DATA SEQUENCE VIQMRPDLKG ALLSLIEYYQ WDKFAYLYDS DRGLSTLQAV LDSAAEKKWQ DATA SEQUENCE VTAINVGNIN NDKKDEMYRS LFQDLELKKE RRVILDCERD KVNDIVDQVI DATA SEQUENCE XXXXXVKGYH YIIANLGFTD GDLLKIQFGG ANVSGFQIVD YDDSLVSKFI DATA SEQUENCE ERWSTLEEKE YPGAHTTTIK YTSALTYDAV QVMTEAFRNL RKQRIEIXXX DATA SEQUENCE XXXGDcLANP AVPWGQGVEI ERALKQVQVE GLSGNIKFDQ NGKRINYTIN DATA SEQUENCE IMELKTNGPR KIGYWSEVDK MVVT 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.599 175.510 0.149 0.000 1.280 25 N CA 0.000 53.106 53.050 0.094 0.000 0.885 25 N CB 0.000 38.613 38.487 0.209 0.000 1.341 26 S N 0.323 116.076 115.700 0.089 0.000 2.562 26 S HA 0.395 4.866 4.470 0.001 0.000 0.281 26 S C 0.309 174.966 174.600 0.095 0.000 1.333 26 S CA -0.431 57.816 58.200 0.077 0.000 1.052 26 S CB 0.838 64.060 63.200 0.037 0.000 0.884 26 S HN 0.290 nan 8.310 nan 0.000 0.506 27 I N 3.057 123.657 120.570 0.050 0.000 2.312 27 I HA 0.218 4.389 4.170 0.001 0.000 0.290 27 I C 0.169 176.270 176.117 -0.027 0.000 1.008 27 I CA -0.479 60.835 61.300 0.023 0.000 1.226 27 I CB 1.012 38.841 38.000 -0.285 0.000 1.371 27 I HN 0.698 nan 8.210 nan 0.000 0.468 28 Q N 6.770 126.512 119.800 -0.096 0.000 2.293 28 Q HA 0.384 4.725 4.340 0.001 0.000 0.263 28 Q C -0.110 175.880 176.000 -0.016 0.000 1.002 28 Q CA -0.056 55.709 55.803 -0.064 0.000 0.910 28 Q CB 1.796 30.427 28.738 -0.179 0.000 1.185 28 Q HN 0.545 nan 8.270 nan 0.000 0.401 29 I N -1.802 118.843 120.570 0.125 0.000 2.934 29 I HA 0.791 4.961 4.170 0.001 0.000 0.306 29 I C -0.097 176.177 176.117 0.262 0.000 1.110 29 I CA -1.123 60.296 61.300 0.199 0.000 1.019 29 I CB 1.601 39.754 38.000 0.255 0.000 1.227 29 I HN 0.445 nan 8.210 nan 0.000 0.434 30 G N 0.959 109.890 108.800 0.218 0.000 2.412 30 G HA2 0.659 4.620 3.960 0.001 0.000 0.318 30 G HA3 0.659 4.620 3.960 0.001 0.000 0.318 30 G C -0.540 174.496 174.900 0.227 0.000 1.146 30 G CA -0.687 44.533 45.100 0.200 0.000 0.882 30 G HN 1.140 nan 8.290 nan 0.000 0.501 31 G N -0.204 108.728 108.800 0.220 0.000 2.683 31 G HA2 0.495 4.456 3.960 0.001 0.000 0.299 31 G HA3 0.495 4.456 3.960 0.001 0.000 0.299 31 G C -1.353 173.670 174.900 0.205 0.000 1.432 31 G CA -0.419 44.821 45.100 0.234 0.000 0.978 31 G HN 0.451 nan 8.290 nan 0.000 0.513 32 L N 2.733 123.975 121.223 0.031 0.000 2.301 32 L HA 0.541 4.881 4.340 0.001 0.000 0.278 32 L C -0.847 176.024 176.870 0.002 0.000 1.022 32 L CA -0.631 54.257 54.840 0.080 0.000 0.854 32 L CB 0.454 42.594 42.059 0.135 0.000 1.226 32 L HN 0.408 nan 8.230 nan 0.000 0.429 33 F N 4.512 124.487 119.950 0.042 0.000 2.443 33 F HA 0.542 5.070 4.527 0.001 0.000 0.335 33 F C -1.792 173.939 175.800 -0.115 0.000 1.104 33 F CA -2.203 55.774 58.000 -0.038 0.000 1.013 33 F CB 1.386 40.311 39.000 -0.124 0.000 1.136 33 F HN 0.338 nan 8.300 nan 0.000 0.470 34 P HA 0.068 nan 4.420 nan 0.000 0.268 34 P C -0.635 176.646 177.300 -0.031 0.000 1.205 34 P CA -0.236 62.816 63.100 -0.080 0.000 0.771 34 P CB 0.461 32.041 31.700 -0.200 0.000 0.858 35 R N 2.134 122.628 120.500 -0.009 0.000 2.585 35 R HA 0.239 4.580 4.340 0.001 0.000 0.275 35 R C 1.367 177.659 176.300 -0.013 0.000 1.018 35 R CA 1.018 57.113 56.100 -0.009 0.000 1.072 35 R CB -0.690 29.610 30.300 0.000 0.000 0.953 35 R HN 0.911 nan 8.270 nan 0.000 0.419 36 G N 1.219 110.014 108.800 -0.008 0.000 2.179 36 G HA2 -0.340 3.621 3.960 0.001 0.000 0.260 36 G HA3 -0.340 3.621 3.960 0.001 0.000 0.260 36 G C 0.400 175.310 174.900 0.016 0.000 0.977 36 G CA 0.115 45.219 45.100 0.006 0.000 0.641 36 G HN 0.781 nan 8.290 nan 0.000 0.533 37 A N 0.499 123.322 122.820 0.005 0.000 3.074 37 A HA 0.504 4.825 4.320 0.001 0.000 0.251 37 A C 1.489 179.153 177.584 0.134 0.000 1.695 37 A CA 0.958 53.013 52.037 0.029 0.000 1.343 37 A CB -0.203 18.756 19.000 -0.069 0.000 1.078 37 A HN 0.293 nan 8.150 nan 0.000 0.644 38 D N -0.025 120.449 120.400 0.125 0.000 2.097 38 D HA -0.198 4.442 4.640 0.001 0.000 0.195 38 D C 1.849 178.298 176.300 0.248 0.000 0.989 38 D CA 1.531 55.631 54.000 0.167 0.000 0.827 38 D CB -0.082 40.790 40.800 0.120 0.000 0.966 38 D HN 0.747 nan 8.370 nan 0.000 0.456 39 Q N 0.329 120.283 119.800 0.256 0.000 2.119 39 Q HA -0.174 4.166 4.340 0.001 0.000 0.201 39 Q C 1.683 177.942 176.000 0.431 0.000 0.972 39 Q CA 1.184 57.205 55.803 0.364 0.000 0.847 39 Q CB 0.173 29.125 28.738 0.356 0.000 0.903 39 Q HN 0.141 nan 8.270 nan 0.000 0.433 40 E N -0.379 120.055 120.200 0.390 0.000 2.077 40 E HA -0.204 4.146 4.350 0.001 0.000 0.193 40 E C 1.527 178.517 176.600 0.649 0.000 0.989 40 E CA 1.274 57.985 56.400 0.519 0.000 0.800 40 E CB -0.351 29.683 29.700 0.558 0.000 0.746 40 E HN 0.400 nan 8.360 nan 0.000 0.452 41 Y N 1.074 121.565 120.300 0.319 0.000 2.242 41 Y HA -0.164 4.387 4.550 0.001 0.000 0.291 41 Y C 2.215 178.274 175.900 0.266 0.000 1.137 41 Y CA 1.276 59.392 58.100 0.027 0.000 1.181 41 Y CB -0.365 37.869 38.460 -0.378 0.000 0.989 41 Y HN -0.063 nan 8.280 nan 0.000 0.527 42 S N 0.217 116.073 115.700 0.260 0.000 2.370 42 S HA -0.221 4.250 4.470 0.001 0.000 0.226 42 S C 2.301 177.193 174.600 0.488 0.000 1.033 42 S CA 1.204 59.608 58.200 0.341 0.000 1.011 42 S CB -0.808 62.635 63.200 0.405 0.000 0.852 42 S HN 0.610 nan 8.310 nan 0.000 0.457 43 A N 0.715 123.884 122.820 0.581 0.000 1.930 43 A HA -0.039 4.281 4.320 0.001 0.000 0.217 43 A C 1.869 179.734 177.584 0.468 0.000 1.175 43 A CA 1.214 53.564 52.037 0.522 0.000 0.627 43 A CB -0.811 18.377 19.000 0.312 0.000 0.815 43 A HN 0.488 nan 8.150 nan 0.000 0.443 44 F N 0.740 120.849 119.950 0.264 0.000 2.095 44 F HA -0.208 4.319 4.527 0.001 0.000 0.298 44 F C 2.392 178.251 175.800 0.099 0.000 1.104 44 F CA 2.123 60.218 58.000 0.158 0.000 1.232 44 F CB -0.197 38.965 39.000 0.270 0.000 0.987 44 F HN 0.124 nan 8.300 nan 0.000 0.475 45 R N -0.403 120.180 120.500 0.139 0.000 2.092 45 R HA -0.113 4.228 4.340 0.001 0.000 0.231 45 R C 2.117 178.493 176.300 0.128 0.000 1.119 45 R CA 1.514 57.645 56.100 0.052 0.000 0.970 45 R CB -0.757 29.549 30.300 0.010 0.000 0.864 45 R HN 0.239 nan 8.270 nan 0.000 0.440 46 V N 0.226 120.267 119.914 0.212 0.000 2.407 46 V HA -0.158 3.962 4.120 0.001 0.000 0.248 46 V C 2.331 178.564 176.094 0.232 0.000 1.055 46 V CA 2.080 64.482 62.300 0.171 0.000 1.049 46 V CB -0.884 31.071 31.823 0.220 0.000 0.662 46 V HN 0.559 nan 8.190 nan 0.000 0.455 47 G N -0.724 108.249 108.800 0.290 0.000 2.418 47 G HA2 -0.268 3.692 3.960 0.001 0.000 0.217 47 G HA3 -0.268 3.692 3.960 0.001 0.000 0.217 47 G C 1.623 176.515 174.900 -0.014 0.000 1.158 47 G CA 1.009 46.156 45.100 0.077 0.000 0.771 47 G HN 0.407 nan 8.290 nan 0.000 0.545 48 M N 0.007 119.538 119.600 -0.114 0.000 2.159 48 M HA -0.058 4.423 4.480 0.001 0.000 0.263 48 M C 2.669 178.946 176.300 -0.038 0.000 1.063 48 M CA 0.854 56.087 55.300 -0.112 0.000 1.110 48 M CB -0.222 32.267 32.600 -0.186 0.000 1.374 48 M HN 0.137 nan 8.290 nan 0.000 0.411 49 V N 0.024 119.923 119.914 -0.025 0.000 2.307 49 V HA -0.266 3.854 4.120 0.001 0.000 0.245 49 V C 2.274 178.321 176.094 -0.077 0.000 1.045 49 V CA 2.042 64.329 62.300 -0.022 0.000 1.024 49 V CB -0.716 31.111 31.823 0.007 0.000 0.651 49 V HN 0.456 nan 8.190 nan 0.000 0.449 50 Q N -0.054 119.642 119.800 -0.173 0.000 2.119 50 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 50 Q C 1.557 177.285 176.000 -0.452 0.000 0.972 50 Q CA 2.104 57.677 55.803 -0.382 0.000 0.847 50 Q CB -0.193 28.177 28.738 -0.613 0.000 0.903 50 Q HN 0.612 nan 8.270 nan 0.000 0.433 51 F N -0.064 119.859 119.950 -0.044 0.000 2.695 51 F HA 0.319 4.847 4.527 0.001 0.000 0.303 51 F C 0.732 176.522 175.800 -0.016 0.000 1.091 51 F CA -0.055 57.914 58.000 -0.052 0.000 1.300 51 F CB 0.008 38.936 39.000 -0.120 0.000 1.071 51 F HN -0.042 nan 8.300 nan 0.000 0.578 52 S N -0.001 115.764 115.700 0.108 0.000 2.601 52 S HA 0.530 5.001 4.470 0.001 0.000 0.271 52 S C 0.274 174.927 174.600 0.089 0.000 1.305 52 S CA -0.211 58.045 58.200 0.094 0.000 1.022 52 S CB 1.391 64.620 63.200 0.050 0.000 0.940 52 S HN 0.227 nan 8.310 nan 0.000 0.525 53 T N -1.346 113.276 114.554 0.112 0.000 2.919 53 T HA 0.502 4.852 4.350 0.001 0.000 0.282 53 T C 1.435 176.162 174.700 0.044 0.000 1.020 53 T CA -0.167 61.991 62.100 0.097 0.000 0.994 53 T CB 0.830 69.798 68.868 0.167 0.000 1.180 53 T HN 0.900 nan 8.240 nan 0.000 0.566 54 S N -0.463 115.245 115.700 0.014 0.000 2.368 54 S HA -0.149 4.322 4.470 0.001 0.000 0.225 54 S C 1.788 176.328 174.600 -0.101 0.000 1.030 54 S CA 1.347 59.528 58.200 -0.032 0.000 0.999 54 S CB -0.726 62.455 63.200 -0.031 0.000 0.844 54 S HN 0.851 nan 8.310 nan 0.000 0.459 55 E N -0.296 119.791 120.200 -0.187 0.000 2.166 55 E HA 0.189 4.540 4.350 0.001 0.000 0.192 55 E C -0.714 175.488 176.600 -0.663 0.000 0.967 55 E CA 0.155 56.256 56.400 -0.499 0.000 0.840 55 E CB 0.236 29.478 29.700 -0.764 0.000 0.795 55 E HN 0.559 nan 8.360 nan 0.000 0.470 56 F N 0.526 120.490 119.950 0.024 0.000 2.482 56 F HA 0.491 5.018 4.527 0.001 0.000 0.331 56 F C 0.051 175.862 175.800 0.019 0.000 1.115 56 F CA -0.868 57.146 58.000 0.024 0.000 0.955 56 F CB 1.768 40.789 39.000 0.036 0.000 1.136 56 F HN -0.195 nan 8.300 nan 0.000 0.452 57 R N 3.727 124.329 120.500 0.171 0.000 2.626 57 R HA 0.607 4.948 4.340 0.001 0.000 0.274 57 R C -2.115 174.219 176.300 0.056 0.000 1.031 57 R CA -0.706 55.447 56.100 0.088 0.000 0.898 57 R CB 1.578 31.902 30.300 0.040 0.000 1.222 57 R HN 0.787 nan 8.270 nan 0.000 0.455 58 L N 2.986 124.228 121.223 0.032 0.000 2.349 58 L HA 0.329 4.669 4.340 0.001 0.000 0.275 58 L C -0.158 176.713 176.870 0.001 0.000 1.115 58 L CA -0.258 54.587 54.840 0.007 0.000 0.820 58 L CB 1.712 43.780 42.059 0.015 0.000 1.135 58 L HN 0.701 nan 8.230 nan 0.000 0.445 59 T N 4.077 118.620 114.554 -0.017 0.000 2.947 59 T HA 0.348 4.699 4.350 0.001 0.000 0.337 59 T C -2.474 172.126 174.700 -0.167 0.000 1.139 59 T CA -1.290 60.761 62.100 -0.081 0.000 0.992 59 T CB 1.152 69.966 68.868 -0.090 0.000 1.043 59 T HN 0.292 nan 8.240 nan 0.000 0.498 60 P HA 0.429 nan 4.420 nan 0.000 0.282 60 P C -0.962 176.191 177.300 -0.246 0.000 1.249 60 P CA -0.719 62.396 63.100 0.026 0.000 0.806 60 P CB 0.541 32.463 31.700 0.371 0.000 0.984 61 H N 1.864 121.011 119.070 0.128 0.000 2.638 61 H HA 0.382 4.938 4.556 0.001 0.000 0.317 61 H C -0.087 175.295 175.328 0.091 0.000 1.006 61 H CA -0.572 55.524 56.048 0.079 0.000 1.222 61 H CB 0.449 30.227 29.762 0.027 0.000 1.419 61 H HN 0.200 nan 8.280 nan 0.000 0.489 62 I N 3.121 123.779 120.570 0.146 0.000 2.353 62 I HA 0.188 4.359 4.170 0.001 0.000 0.293 62 I C -0.099 176.057 176.117 0.064 0.000 0.992 62 I CA -0.534 60.820 61.300 0.090 0.000 1.268 62 I CB 1.207 39.170 38.000 -0.062 0.000 1.387 62 I HN 0.587 nan 8.210 nan 0.000 0.478 63 D N 5.653 126.109 120.400 0.093 0.000 2.408 63 D HA 0.309 4.949 4.640 0.001 0.000 0.243 63 D C -0.395 175.948 176.300 0.072 0.000 1.075 63 D CA -0.402 53.638 54.000 0.066 0.000 0.832 63 D CB 1.547 42.392 40.800 0.075 0.000 1.162 63 D HN 0.328 nan 8.370 nan 0.000 0.515 64 N N 2.588 121.301 118.700 0.022 0.000 2.419 64 N HA 0.504 5.245 4.740 0.001 0.000 0.277 64 N C -0.192 175.338 175.510 0.032 0.000 1.006 64 N CA -0.337 52.724 53.050 0.020 0.000 0.923 64 N CB 2.076 40.535 38.487 -0.045 0.000 1.140 64 N HN 0.450 nan 8.380 nan 0.000 0.488 65 L N -1.456 119.795 121.223 0.046 0.000 2.600 65 L HA 0.647 4.988 4.340 0.001 0.000 0.257 65 L C -0.532 176.366 176.870 0.047 0.000 1.048 65 L CA -1.132 53.738 54.840 0.049 0.000 0.869 65 L CB 1.892 43.989 42.059 0.062 0.000 1.482 65 L HN 0.122 nan 8.230 nan 0.000 0.408 66 E N 0.949 121.180 120.200 0.051 0.000 2.070 66 E HA 0.266 4.617 4.350 0.001 0.000 0.282 66 E C 0.586 177.225 176.600 0.066 0.000 1.104 66 E CA -0.165 56.265 56.400 0.051 0.000 0.876 66 E CB 1.181 30.911 29.700 0.050 0.000 1.055 66 E HN 0.593 nan 8.360 nan 0.000 0.401 67 V N 2.465 122.422 119.914 0.071 0.000 3.141 67 V HA -0.003 4.118 4.120 0.001 0.000 0.265 67 V C 1.668 177.824 176.094 0.104 0.000 1.126 67 V CA 1.475 63.833 62.300 0.097 0.000 1.141 67 V CB -0.586 31.312 31.823 0.125 0.000 0.743 67 V HN 0.582 nan 8.190 nan 0.000 0.492 68 A N 0.852 123.727 122.820 0.090 0.000 2.206 68 A HA 0.061 4.381 4.320 0.001 0.000 0.211 68 A C 1.342 178.970 177.584 0.074 0.000 1.158 68 A CA 0.783 52.873 52.037 0.087 0.000 0.761 68 A CB -0.633 18.412 19.000 0.075 0.000 0.801 68 A HN 0.586 nan 8.150 nan 0.000 0.473 69 N N 0.173 118.918 118.700 0.075 0.000 2.527 69 N HA 0.215 4.955 4.740 0.001 0.000 0.236 69 N C 0.388 175.950 175.510 0.086 0.000 0.999 69 N CA 0.107 53.208 53.050 0.084 0.000 0.935 69 N CB 0.978 39.520 38.487 0.093 0.000 1.132 69 N HN 0.050 nan 8.380 nan 0.000 0.511 70 S N 2.738 118.483 115.700 0.075 0.000 2.399 70 S HA -0.114 4.357 4.470 0.001 0.000 0.231 70 S C 1.416 176.038 174.600 0.036 0.000 1.022 70 S CA 0.589 58.810 58.200 0.035 0.000 0.983 70 S CB -0.321 62.895 63.200 0.028 0.000 0.803 70 S HN 0.698 nan 8.310 nan 0.000 0.480 71 F N 2.531 122.462 119.950 -0.031 0.000 2.095 71 F HA -0.175 4.353 4.527 0.001 0.000 0.298 71 F C 2.328 178.106 175.800 -0.037 0.000 1.104 71 F CA 1.280 59.261 58.000 -0.033 0.000 1.232 71 F CB -0.623 38.369 39.000 -0.013 0.000 0.987 71 F HN 0.188 nan 8.300 nan 0.000 0.475 72 A N -0.218 122.723 122.820 0.201 0.000 1.902 72 A HA -0.129 4.192 4.320 0.001 0.000 0.217 72 A C 2.263 179.832 177.584 -0.025 0.000 1.181 72 A CA 1.944 54.043 52.037 0.103 0.000 0.623 72 A CB -1.371 17.713 19.000 0.141 0.000 0.818 72 A HN 0.293 nan 8.150 nan 0.000 0.443 73 V N -0.284 119.613 119.914 -0.029 0.000 2.358 73 V HA -0.213 3.908 4.120 0.001 0.000 0.246 73 V C 2.731 178.730 176.094 -0.158 0.000 1.047 73 V CA 2.422 64.692 62.300 -0.051 0.000 1.035 73 V CB -1.238 30.560 31.823 -0.041 0.000 0.658 73 V HN 0.607 nan 8.190 nan 0.000 0.452 74 T N -0.007 114.367 114.554 -0.300 0.000 2.746 74 T HA -0.182 4.169 4.350 0.001 0.000 0.267 74 T C 1.839 176.318 174.700 -0.369 0.000 1.039 74 T CA 1.638 63.431 62.100 -0.512 0.000 1.142 74 T CB -0.394 68.147 68.868 -0.544 0.000 0.866 74 T HN 0.488 nan 8.240 nan 0.000 0.444 75 N N 0.963 119.443 118.700 -0.365 0.000 2.120 75 N HA -0.067 4.674 4.740 0.001 0.000 0.188 75 N C 2.215 177.661 175.510 -0.106 0.000 1.024 75 N CA 1.264 54.149 53.050 -0.275 0.000 0.852 75 N CB -0.186 38.102 38.487 -0.331 0.000 1.003 75 N HN 0.381 nan 8.380 nan 0.000 0.424 76 A N 0.885 123.671 122.820 -0.057 0.000 1.898 76 A HA -0.127 4.194 4.320 0.001 0.000 0.216 76 A C 2.010 179.619 177.584 0.043 0.000 1.181 76 A CA 0.833 52.876 52.037 0.010 0.000 0.620 76 A CB -0.911 18.115 19.000 0.044 0.000 0.819 76 A HN 0.341 nan 8.150 nan 0.000 0.442 77 F N 0.330 120.217 119.950 -0.105 0.000 2.102 77 F HA -0.256 4.272 4.527 0.001 0.000 0.298 77 F C 2.432 178.212 175.800 -0.033 0.000 1.105 77 F CA 1.964 59.918 58.000 -0.077 0.000 1.239 77 F CB -0.328 38.538 39.000 -0.223 0.000 0.991 77 F HN 0.299 nan 8.300 nan 0.000 0.474 78 c N -0.749 117.974 118.600 0.205 0.000 2.440 78 c HA -0.132 4.438 4.570 0.001 0.000 0.278 78 c C 3.169 177.328 174.090 0.115 0.000 1.295 78 c CA 1.381 57.828 56.329 0.198 0.000 1.738 78 c CB -1.263 41.302 42.510 0.092 0.000 1.987 78 c HN 0.662 nan 8.230 nan 0.000 0.492 79 S N -0.068 115.649 115.700 0.028 0.000 2.368 79 S HA -0.188 4.283 4.470 0.001 0.000 0.225 79 S C 2.030 176.596 174.600 -0.056 0.000 1.030 79 S CA 1.463 59.655 58.200 -0.013 0.000 0.999 79 S CB -0.251 62.936 63.200 -0.022 0.000 0.844 79 S HN 0.616 nan 8.310 nan 0.000 0.459 80 Q N -0.241 119.515 119.800 -0.073 0.000 2.079 80 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 80 Q C 1.895 177.804 176.000 -0.152 0.000 0.974 80 Q CA 1.229 56.953 55.803 -0.132 0.000 0.840 80 Q CB -0.692 27.958 28.738 -0.148 0.000 0.898 80 Q HN 0.700 nan 8.270 nan 0.000 0.430 81 F N 2.121 121.903 119.950 -0.280 0.000 2.126 81 F HA -0.238 4.290 4.527 0.001 0.000 0.299 81 F C 2.545 178.234 175.800 -0.185 0.000 1.096 81 F CA 1.834 59.695 58.000 -0.231 0.000 1.255 81 F CB -0.381 38.559 39.000 -0.100 0.000 0.997 81 F HN 0.114 nan 8.300 nan 0.000 0.479 82 S N -0.083 115.543 115.700 -0.122 0.000 2.428 82 S HA -0.123 4.348 4.470 0.001 0.000 0.230 82 S C 2.171 176.610 174.600 -0.269 0.000 1.014 82 S CA 0.610 58.688 58.200 -0.204 0.000 0.957 82 S CB -0.623 62.542 63.200 -0.058 0.000 0.784 82 S HN 0.472 nan 8.310 nan 0.000 0.499 83 R N 1.040 121.379 120.500 -0.268 0.000 2.092 83 R HA 0.080 4.420 4.340 0.001 0.000 0.231 83 R C 1.430 177.502 176.300 -0.379 0.000 1.119 83 R CA 0.884 56.795 56.100 -0.315 0.000 0.970 83 R CB -0.531 29.543 30.300 -0.377 0.000 0.864 83 R HN 0.669 nan 8.270 nan 0.000 0.440 84 G N 0.758 109.284 108.800 -0.456 0.000 2.173 84 G HA2 -0.199 3.762 3.960 0.001 0.000 0.174 84 G HA3 -0.199 3.762 3.960 0.001 0.000 0.174 84 G C 0.091 174.628 174.900 -0.606 0.000 1.025 84 G CA 0.010 44.777 45.100 -0.556 0.000 0.706 84 G HN 0.264 nan 8.290 nan 0.000 0.499 85 V N -2.313 117.325 119.914 -0.460 0.000 2.963 85 V HA 0.532 4.653 4.120 0.001 0.000 0.306 85 V C 1.368 177.309 176.094 -0.255 0.000 1.077 85 V CA -0.186 61.909 62.300 -0.342 0.000 1.124 85 V CB 0.453 32.205 31.823 -0.118 0.000 0.987 85 V HN 0.215 nan 8.190 nan 0.000 0.487 86 Y N 2.146 122.504 120.300 0.098 0.000 2.482 86 Y HA 0.696 5.247 4.550 0.001 0.000 0.270 86 Y C 1.057 177.312 175.900 0.592 0.000 1.152 86 Y CA 0.302 58.655 58.100 0.421 0.000 1.292 86 Y CB -0.307 38.422 38.460 0.448 0.000 1.070 86 Y HN 1.135 nan 8.280 nan 0.000 0.528 87 A N -0.579 122.548 122.820 0.511 0.000 2.549 87 A HA 0.605 4.926 4.320 0.001 0.000 0.291 87 A C -1.791 175.960 177.584 0.278 0.000 1.034 87 A CA -0.714 51.582 52.037 0.431 0.000 0.655 87 A CB 0.230 19.521 19.000 0.486 0.000 1.299 87 A HN 0.024 nan 8.150 nan 0.000 0.427 88 I N 1.066 121.762 120.570 0.211 0.000 2.466 88 I HA 0.446 4.617 4.170 0.001 0.000 0.289 88 I C -0.857 175.199 176.117 -0.101 0.000 1.026 88 I CA -0.367 60.994 61.300 0.102 0.000 1.078 88 I CB 1.777 39.855 38.000 0.130 0.000 1.249 88 I HN 0.666 nan 8.210 nan 0.000 0.429 89 F N 5.884 125.727 119.950 -0.178 0.000 2.404 89 F HA 0.817 5.345 4.527 0.001 0.000 0.345 89 F C 0.393 175.828 175.800 -0.608 0.000 1.110 89 F CA 0.110 57.886 58.000 -0.374 0.000 1.130 89 F CB 1.158 40.122 39.000 -0.060 0.000 1.129 89 F HN 0.488 nan 8.300 nan 0.000 0.500 90 G N 4.166 111.795 108.800 -1.952 0.000 2.489 90 G HA2 0.437 4.398 3.960 0.001 0.000 0.305 90 G HA3 0.437 4.398 3.960 0.001 0.000 0.305 90 G C -2.170 172.021 174.900 -1.181 0.000 1.311 90 G CA -0.896 43.422 45.100 -1.302 0.000 0.813 90 G HN 0.542 nan 8.290 nan 0.000 0.480 91 F N 0.041 119.741 119.950 -0.417 0.000 2.561 91 F HA 0.769 5.297 4.527 0.001 0.000 0.321 91 F C -0.090 175.677 175.800 -0.054 0.000 1.065 91 F CA -0.711 57.099 58.000 -0.316 0.000 0.934 91 F CB 2.441 41.279 39.000 -0.270 0.000 1.215 91 F HN 0.667 nan 8.300 nan 0.000 0.471 92 Y N -0.782 119.613 120.300 0.159 0.000 2.669 92 Y HA 0.795 5.346 4.550 0.001 0.000 0.335 92 Y C -1.316 174.659 175.900 0.126 0.000 1.116 92 Y CA -1.804 56.332 58.100 0.061 0.000 1.081 92 Y CB 0.650 39.041 38.460 -0.116 0.000 1.297 92 Y HN 0.554 nan 8.280 nan 0.000 0.484 93 D N -1.048 119.636 120.400 0.474 0.000 2.801 93 D HA 0.221 4.862 4.640 0.001 0.000 0.277 93 D C 0.419 177.052 176.300 0.555 0.000 1.125 93 D CA -0.653 53.683 54.000 0.560 0.000 1.102 93 D CB 0.845 41.843 40.800 0.330 0.000 1.400 93 D HN 0.686 nan 8.370 nan 0.000 0.601 94 K N -0.004 120.660 120.400 0.440 0.000 2.152 94 K HA -0.129 4.192 4.320 0.001 0.000 0.206 94 K C 1.385 178.088 176.600 0.172 0.000 1.048 94 K CA 1.081 57.534 56.287 0.277 0.000 0.933 94 K CB -0.154 32.386 32.500 0.067 0.000 0.721 94 K HN 0.203 nan 8.250 nan 0.000 0.447 95 K N 0.720 121.204 120.400 0.140 0.000 2.305 95 K HA 0.013 4.333 4.320 0.001 0.000 0.199 95 K C 1.794 178.428 176.600 0.056 0.000 1.047 95 K CA 1.240 57.576 56.287 0.083 0.000 0.976 95 K CB 0.301 32.845 32.500 0.073 0.000 0.765 95 K HN 0.359 nan 8.250 nan 0.000 0.474 96 S N -0.414 115.325 115.700 0.066 0.000 2.540 96 S HA 0.029 4.500 4.470 0.001 0.000 0.222 96 S C 1.722 176.256 174.600 -0.109 0.000 1.008 96 S CA -0.255 57.947 58.200 0.002 0.000 0.939 96 S CB 0.333 63.558 63.200 0.041 0.000 0.865 96 S HN 0.044 nan 8.310 nan 0.000 0.499 97 V N 3.105 122.919 119.914 -0.167 0.000 2.392 97 V HA -0.238 3.883 4.120 0.001 0.000 0.249 97 V C 1.763 177.606 176.094 -0.417 0.000 1.059 97 V CA 2.501 64.458 62.300 -0.572 0.000 1.051 97 V CB -1.082 30.325 31.823 -0.693 0.000 0.658 97 V HN 0.583 nan 8.190 nan 0.000 0.455 98 N N -0.729 117.846 118.700 -0.209 0.000 2.244 98 N HA -0.128 4.612 4.740 0.001 0.000 0.183 98 N C 1.757 177.188 175.510 -0.131 0.000 1.016 98 N CA 1.702 54.663 53.050 -0.149 0.000 0.866 98 N CB -0.287 38.156 38.487 -0.073 0.000 0.980 98 N HN 0.464 nan 8.380 nan 0.000 0.430 99 T N 0.849 115.326 114.554 -0.127 0.000 2.684 99 T HA -0.089 4.262 4.350 0.001 0.000 0.267 99 T C 1.754 176.331 174.700 -0.205 0.000 1.036 99 T CA 0.966 63.003 62.100 -0.105 0.000 1.148 99 T CB -0.221 68.536 68.868 -0.185 0.000 0.863 99 T HN 0.090 nan 8.240 nan 0.000 0.436 100 I N 1.809 122.174 120.570 -0.342 0.000 2.179 100 I HA -0.172 3.998 4.170 0.001 0.000 0.242 100 I C 2.924 178.835 176.117 -0.342 0.000 1.088 100 I CA 1.644 62.657 61.300 -0.478 0.000 1.357 100 I CB -1.109 36.464 38.000 -0.712 0.000 1.051 100 I HN 0.407 nan 8.210 nan 0.000 0.409 101 T N -3.023 111.354 114.554 -0.295 0.000 2.746 101 T HA -0.197 4.154 4.350 0.001 0.000 0.267 101 T C 2.123 176.766 174.700 -0.096 0.000 1.039 101 T CA 1.706 63.707 62.100 -0.165 0.000 1.142 101 T CB -0.799 67.977 68.868 -0.152 0.000 0.866 101 T HN 0.262 nan 8.240 nan 0.000 0.444 102 S N -0.039 115.593 115.700 -0.112 0.000 2.371 102 S HA 0.062 4.533 4.470 0.001 0.000 0.224 102 S C 1.629 176.095 174.600 -0.223 0.000 1.029 102 S CA 0.565 58.684 58.200 -0.136 0.000 0.978 102 S CB -0.675 62.440 63.200 -0.142 0.000 0.833 102 S HN 0.495 nan 8.310 nan 0.000 0.466 103 F N 1.316 121.022 119.950 -0.407 0.000 2.146 103 F HA -0.045 4.483 4.527 0.001 0.000 0.298 103 F C 2.770 178.330 175.800 -0.400 0.000 1.096 103 F CA 0.850 58.497 58.000 -0.587 0.000 1.275 103 F CB -0.800 37.482 39.000 -1.196 0.000 1.008 103 F HN 0.309 nan 8.300 nan 0.000 0.480 104 C N -0.295 118.952 119.300 -0.088 0.000 2.429 104 C HA -0.092 4.368 4.460 0.001 0.000 0.277 104 C C 3.124 178.118 174.990 0.007 0.000 1.262 104 C CA 1.289 60.389 59.018 0.138 0.000 1.733 104 C CB -1.672 26.215 27.740 0.246 0.000 2.010 104 C HN 0.640 nan 8.230 nan 0.000 0.483 105 G N -0.120 108.701 108.800 0.035 0.000 2.408 105 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 105 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 105 G C 1.690 176.602 174.900 0.021 0.000 1.150 105 G CA 1.625 46.777 45.100 0.087 0.000 0.776 105 G HN 0.511 nan 8.290 nan 0.000 0.542 106 T N 0.997 115.508 114.554 -0.073 0.000 2.812 106 T HA 0.063 4.413 4.350 0.001 0.000 0.264 106 T C 2.166 176.813 174.700 -0.088 0.000 1.042 106 T CA 0.624 62.661 62.100 -0.104 0.000 1.140 106 T CB -0.098 68.606 68.868 -0.274 0.000 0.870 106 T HN 0.137 nan 8.240 nan 0.000 0.445 107 L N -0.328 120.825 121.223 -0.117 0.000 2.607 107 L HA 0.288 4.628 4.340 0.001 0.000 0.228 107 L C 0.121 176.996 176.870 0.008 0.000 1.123 107 L CA 0.162 54.934 54.840 -0.114 0.000 0.890 107 L CB -0.422 41.481 42.059 -0.260 0.000 1.103 107 L HN 0.497 nan 8.230 nan 0.000 0.468 108 H N -1.374 117.396 119.070 -0.500 0.000 2.839 108 H HA -0.114 4.443 4.556 0.001 0.000 0.298 108 H C -0.330 174.749 175.328 -0.415 0.000 1.224 108 H CA -0.393 54.948 56.048 -1.177 0.000 1.144 108 H CB -1.580 27.851 29.762 -0.551 0.000 1.372 108 H HN 0.084 nan 8.280 nan 0.000 0.408 109 V N 1.589 121.531 119.914 0.047 0.000 2.370 109 V HA 0.172 4.293 4.120 0.001 0.000 0.279 109 V C 0.599 176.964 176.094 0.451 0.000 1.029 109 V CA -0.255 62.285 62.300 0.401 0.000 0.870 109 V CB 1.872 33.962 31.823 0.445 0.000 0.984 109 V HN 0.269 nan 8.190 nan 0.000 0.451 110 S N 5.038 121.043 115.700 0.508 0.000 2.548 110 S HA 0.496 4.966 4.470 0.001 0.000 0.277 110 S C -0.621 174.228 174.600 0.415 0.000 1.315 110 S CA -0.128 58.351 58.200 0.465 0.000 1.050 110 S CB 0.356 63.755 63.200 0.332 0.000 0.918 110 S HN 0.549 nan 8.310 nan 0.000 0.497 111 F N 3.812 123.888 119.950 0.209 0.000 2.427 111 F HA 0.577 5.104 4.527 0.001 0.000 0.348 111 F C -1.166 174.652 175.800 0.030 0.000 1.125 111 F CA -1.038 57.040 58.000 0.129 0.000 0.989 111 F CB 0.472 39.567 39.000 0.159 0.000 1.165 111 F HN 0.320 nan 8.300 nan 0.000 0.442 112 I N 4.841 125.235 120.570 -0.293 0.000 2.377 112 I HA 0.507 4.678 4.170 0.001 0.000 0.293 112 I C 0.039 175.810 176.117 -0.578 0.000 0.987 112 I CA -0.228 60.932 61.300 -0.233 0.000 1.185 112 I CB 1.802 39.791 38.000 -0.018 0.000 1.341 112 I HN 0.556 nan 8.210 nan 0.000 0.455 113 T N 6.329 120.621 114.554 -0.437 0.000 2.956 113 T HA 0.532 4.883 4.350 0.001 0.000 0.312 113 T C -2.520 171.897 174.700 -0.471 0.000 1.151 113 T CA -1.474 60.196 62.100 -0.718 0.000 1.024 113 T CB 2.030 70.569 68.868 -0.550 0.000 1.140 113 T HN 0.286 nan 8.240 nan 0.000 0.473 114 P HA 0.291 nan 4.420 nan 0.000 0.255 114 P C 0.143 177.284 177.300 -0.265 0.000 1.248 114 P CA -0.068 62.844 63.100 -0.313 0.000 0.807 114 P CB 0.230 31.780 31.700 -0.250 0.000 1.150 115 S N 0.663 116.072 115.700 -0.484 0.000 2.641 115 S HA 0.355 4.825 4.470 0.001 0.000 0.261 115 S C 0.275 174.760 174.600 -0.192 0.000 1.257 115 S CA -0.586 57.378 58.200 -0.393 0.000 0.983 115 S CB -0.246 62.359 63.200 -0.992 0.000 0.990 115 S HN 0.200 nan 8.310 nan 0.000 0.572 116 F N 1.003 120.989 119.950 0.060 0.000 2.572 116 F HA 0.426 4.953 4.527 0.001 0.000 0.370 116 F C -2.505 173.409 175.800 0.189 0.000 1.103 116 F CA -2.280 55.808 58.000 0.147 0.000 1.286 116 F CB -1.003 38.103 39.000 0.178 0.000 1.105 116 F HN 0.161 nan 8.300 nan 0.000 0.583 117 P HA 0.270 nan 4.420 nan 0.000 0.276 117 P C -0.669 176.773 177.300 0.237 0.000 1.244 117 P CA -0.421 62.774 63.100 0.157 0.000 0.801 117 P CB 1.343 33.130 31.700 0.145 0.000 1.006 118 T N -2.893 111.743 114.554 0.136 0.000 2.908 118 T HA 0.382 4.733 4.350 0.001 0.000 0.290 118 T C 0.272 175.128 174.700 0.261 0.000 1.034 118 T CA -0.539 61.672 62.100 0.184 0.000 1.010 118 T CB 1.350 70.251 68.868 0.054 0.000 1.068 118 T HN 0.096 nan 8.240 nan 0.000 0.481 119 D N 1.089 121.609 120.400 0.201 0.000 2.305 119 D HA 0.201 4.842 4.640 0.001 0.000 0.206 119 D C 1.446 177.822 176.300 0.127 0.000 0.974 119 D CA 0.460 54.554 54.000 0.156 0.000 0.871 119 D CB -0.303 40.560 40.800 0.105 0.000 0.947 119 D HN 0.824 nan 8.370 nan 0.000 0.516 120 G N -0.087 108.803 108.800 0.151 0.000 2.684 120 G HA2 0.137 4.097 3.960 0.001 0.000 0.255 120 G HA3 0.137 4.097 3.960 0.001 0.000 0.255 120 G C 0.029 174.955 174.900 0.043 0.000 1.219 120 G CA -0.209 44.950 45.100 0.099 0.000 0.901 120 G HN 0.068 nan 8.290 nan 0.000 0.548 121 T N -0.678 113.863 114.554 -0.022 0.000 2.799 121 T HA 0.342 4.693 4.350 0.001 0.000 0.296 121 T C -0.201 174.468 174.700 -0.051 0.000 0.947 121 T CA -0.276 61.754 62.100 -0.116 0.000 1.141 121 T CB -0.284 68.543 68.868 -0.068 0.000 0.891 121 T HN 0.752 nan 8.240 nan 0.000 0.533 122 H N 2.824 121.893 119.070 -0.001 0.000 2.761 122 H HA 0.519 5.076 4.556 0.001 0.000 0.263 122 H C -3.096 172.238 175.328 0.011 0.000 1.292 122 H CA -2.409 53.644 56.048 0.008 0.000 1.540 122 H CB 0.111 29.875 29.762 0.002 0.000 1.569 122 H HN 0.356 nan 8.280 nan 0.000 0.510 123 P HA 0.012 nan 4.420 nan 0.000 0.266 123 P C -0.145 177.273 177.300 0.197 0.000 1.195 123 P CA 0.016 63.099 63.100 -0.028 0.000 0.768 123 P CB 0.214 31.925 31.700 0.019 0.000 0.838 124 F N -1.109 118.863 119.950 0.037 0.000 2.746 124 F HA -0.188 4.340 4.527 0.001 0.000 0.315 124 F C -0.059 175.828 175.800 0.145 0.000 0.666 124 F CA 0.314 58.361 58.000 0.080 0.000 1.381 124 F CB -2.016 37.044 39.000 0.101 0.000 1.739 124 F HN 0.031 nan 8.300 nan 0.000 0.322 125 V N 2.775 122.852 119.914 0.273 0.000 2.378 125 V HA 0.468 4.589 4.120 0.001 0.000 0.288 125 V C 0.289 176.479 176.094 0.160 0.000 1.016 125 V CA -0.833 61.618 62.300 0.251 0.000 0.840 125 V CB 2.071 33.984 31.823 0.150 0.000 0.994 125 V HN 0.011 nan 8.190 nan 0.000 0.431 126 I N 4.608 125.207 120.570 0.050 0.000 2.307 126 I HA 0.389 4.559 4.170 0.001 0.000 0.289 126 I C 0.208 176.294 176.117 -0.052 0.000 1.021 126 I CA -0.239 60.978 61.300 -0.139 0.000 1.224 126 I CB 1.232 39.029 38.000 -0.339 0.000 1.376 126 I HN 0.692 nan 8.210 nan 0.000 0.470 127 Q N 5.823 125.658 119.800 0.058 0.000 2.421 127 Q HA 0.310 4.650 4.340 0.001 0.000 0.242 127 Q C 0.867 176.981 176.000 0.190 0.000 1.024 127 Q CA -0.527 55.330 55.803 0.091 0.000 0.891 127 Q CB 1.776 30.574 28.738 0.099 0.000 1.222 127 Q HN 0.490 nan 8.270 nan 0.000 0.483 128 M N 0.542 120.216 119.600 0.123 0.000 2.374 128 M HA -0.060 4.420 4.480 0.001 0.000 0.264 128 M C 0.790 177.136 176.300 0.077 0.000 1.067 128 M CA 1.146 56.550 55.300 0.173 0.000 1.103 128 M CB -0.464 32.203 32.600 0.110 0.000 1.402 128 M HN 0.441 nan 8.290 nan 0.000 0.444 129 R N 1.846 122.370 120.500 0.041 0.000 2.267 129 R HA 0.219 4.560 4.340 0.001 0.000 0.319 129 R C -2.418 173.833 176.300 -0.081 0.000 1.067 129 R CA -1.585 54.524 56.100 0.015 0.000 0.936 129 R CB 0.747 31.093 30.300 0.076 0.000 1.006 129 R HN -0.053 nan 8.270 nan 0.000 0.452 130 P HA -0.007 nan 4.420 nan 0.000 0.269 130 P C -1.005 176.089 177.300 -0.343 0.000 1.215 130 P CA -0.170 62.581 63.100 -0.582 0.000 0.780 130 P CB 0.599 31.671 31.700 -1.047 0.000 0.898 131 D N 0.651 120.785 120.400 -0.444 0.000 2.345 131 D HA 0.104 4.744 4.640 0.001 0.000 0.247 131 D C 0.502 176.709 176.300 -0.154 0.000 1.108 131 D CA -0.078 53.853 54.000 -0.115 0.000 0.894 131 D CB 0.447 41.306 40.800 0.099 0.000 1.203 131 D HN 0.104 nan 8.370 nan 0.000 0.430 132 L N 3.390 124.492 121.223 -0.201 0.000 2.638 132 L HA 0.260 4.601 4.340 0.001 0.000 0.232 132 L C 1.531 178.141 176.870 -0.433 0.000 1.099 132 L CA 0.676 55.290 54.840 -0.377 0.000 0.883 132 L CB -0.119 41.699 42.059 -0.402 0.000 1.136 132 L HN 0.373 nan 8.230 nan 0.000 0.492 133 K N -0.238 120.014 120.400 -0.247 0.000 2.057 133 K HA -0.048 4.272 4.320 0.001 0.000 0.207 133 K C 1.943 178.385 176.600 -0.264 0.000 1.049 133 K CA 1.346 57.517 56.287 -0.193 0.000 0.931 133 K CB -0.571 31.888 32.500 -0.069 0.000 0.714 133 K HN 0.480 nan 8.250 nan 0.000 0.440 134 G N 1.337 109.941 108.800 -0.326 0.000 2.418 134 G HA2 -0.264 3.697 3.960 0.001 0.000 0.217 134 G HA3 -0.264 3.697 3.960 0.001 0.000 0.217 134 G C 1.663 176.052 174.900 -0.851 0.000 1.158 134 G CA 0.975 45.866 45.100 -0.347 0.000 0.771 134 G HN 0.357 nan 8.290 nan 0.000 0.545 135 A N 0.331 122.208 122.820 -1.572 0.000 1.933 135 A HA 0.075 4.396 4.320 0.001 0.000 0.218 135 A C 2.346 179.590 177.584 -0.567 0.000 1.175 135 A CA 1.679 52.816 52.037 -1.501 0.000 0.628 135 A CB -0.408 17.931 19.000 -1.103 0.000 0.814 135 A HN 0.446 nan 8.150 nan 0.000 0.444 136 L N -0.168 120.738 121.223 -0.529 0.000 2.027 136 L HA -0.081 4.259 4.340 0.001 0.000 0.206 136 L C 2.257 179.069 176.870 -0.096 0.000 1.074 136 L CA 1.679 56.397 54.840 -0.204 0.000 0.745 136 L CB -0.537 41.388 42.059 -0.223 0.000 0.898 136 L HN 0.397 nan 8.230 nan 0.000 0.433 137 L N -1.202 119.976 121.223 -0.075 0.000 2.046 137 L HA -0.185 4.155 4.340 0.001 0.000 0.208 137 L C 2.463 179.391 176.870 0.097 0.000 1.077 137 L CA 1.343 56.238 54.840 0.091 0.000 0.747 137 L CB -0.761 41.389 42.059 0.152 0.000 0.896 137 L HN 0.214 nan 8.230 nan 0.000 0.432 138 S N -0.032 115.700 115.700 0.054 0.000 2.399 138 S HA -0.144 4.327 4.470 0.001 0.000 0.231 138 S C 1.824 176.433 174.600 0.016 0.000 1.022 138 S CA 1.062 59.335 58.200 0.122 0.000 0.983 138 S CB -0.227 63.160 63.200 0.310 0.000 0.803 138 S HN 0.233 nan 8.310 nan 0.000 0.480 139 L N 1.401 122.582 121.223 -0.070 0.000 2.109 139 L HA 0.048 4.388 4.340 0.001 0.000 0.207 139 L C 1.651 178.317 176.870 -0.340 0.000 1.086 139 L CA 1.309 56.022 54.840 -0.212 0.000 0.760 139 L CB -0.573 41.386 42.059 -0.167 0.000 0.910 139 L HN 0.126 nan 8.230 nan 0.000 0.437 140 I N 0.078 120.431 120.570 -0.362 0.000 2.163 140 I HA -0.278 3.892 4.170 0.001 0.000 0.243 140 I C 2.485 178.394 176.117 -0.347 0.000 1.085 140 I CA 1.314 62.244 61.300 -0.617 0.000 1.347 140 I CB -1.156 36.408 38.000 -0.727 0.000 1.044 140 I HN 0.353 nan 8.210 nan 0.000 0.408 141 E N -0.938 119.225 120.200 -0.062 0.000 2.106 141 E HA -0.259 4.091 4.350 0.001 0.000 0.192 141 E C 2.187 178.801 176.600 0.023 0.000 0.984 141 E CA 1.103 57.563 56.400 0.099 0.000 0.806 141 E CB -0.379 29.445 29.700 0.207 0.000 0.750 141 E HN 0.533 nan 8.360 nan 0.000 0.458 142 Y N 0.029 120.211 120.300 -0.196 0.000 2.181 142 Y HA -0.274 4.277 4.550 0.002 0.000 0.288 142 Y C 1.405 177.149 175.900 -0.261 0.000 1.146 142 Y CA 1.512 59.449 58.100 -0.272 0.000 1.164 142 Y CB -0.159 38.036 38.460 -0.441 0.000 0.982 142 Y HN 0.047 nan 8.280 nan 0.000 0.515 143 Y N 0.989 121.139 120.300 -0.249 0.000 2.578 143 Y HA 0.032 4.583 4.550 0.001 0.000 0.297 143 Y C 0.848 176.707 175.900 -0.067 0.000 1.176 143 Y CA 0.547 58.480 58.100 -0.278 0.000 1.315 143 Y CB -0.817 37.350 38.460 -0.488 0.000 1.031 143 Y HN 0.272 nan 8.280 nan 0.000 0.524 144 Q N -2.097 117.737 119.800 0.058 0.000 2.475 144 Q HA -0.250 4.091 4.340 0.001 0.000 0.280 144 Q C -1.089 175.083 176.000 0.286 0.000 1.234 144 Q CA 0.171 56.062 55.803 0.148 0.000 0.873 144 Q CB -1.631 27.169 28.738 0.103 0.000 1.256 144 Q HN 0.390 nan 8.270 nan 0.000 0.475 145 W N 1.115 122.383 121.300 -0.053 0.000 2.190 145 W HA 0.165 4.825 4.660 0.001 0.000 0.330 145 W C 1.109 177.587 176.519 -0.067 0.000 1.299 145 W CA 0.314 57.601 57.345 -0.097 0.000 1.215 145 W CB 0.243 29.536 29.460 -0.278 0.000 1.147 145 W HN 0.321 nan 8.180 nan 0.000 0.563 146 D N -0.435 120.106 120.400 0.236 0.000 2.525 146 D HA 0.106 4.747 4.640 0.001 0.000 0.231 146 D C -0.270 176.145 176.300 0.192 0.000 1.216 146 D CA -0.289 53.873 54.000 0.270 0.000 0.813 146 D CB 0.179 41.146 40.800 0.279 0.000 1.108 146 D HN 0.237 nan 8.370 nan 0.000 0.524 147 K N 0.530 121.008 120.400 0.130 0.000 2.588 147 K HA 0.503 4.823 4.320 0.001 0.000 0.250 147 K C -1.910 174.685 176.600 -0.009 0.000 0.972 147 K CA -0.788 55.483 56.287 -0.027 0.000 0.821 147 K CB 1.275 33.747 32.500 -0.046 0.000 1.249 147 K HN 0.030 nan 8.250 nan 0.000 0.442 148 F N 0.536 120.421 119.950 -0.109 0.000 2.773 148 F HA 0.734 5.262 4.527 0.001 0.000 0.314 148 F C -1.637 174.161 175.800 -0.003 0.000 1.160 148 F CA -1.269 56.639 58.000 -0.152 0.000 0.920 148 F CB 0.806 39.721 39.000 -0.142 0.000 1.323 148 F HN 0.367 nan 8.300 nan 0.000 0.457 149 A N 1.083 124.051 122.820 0.247 0.000 2.312 149 A HA 0.661 4.981 4.320 0.001 0.000 0.326 149 A C -2.161 175.696 177.584 0.454 0.000 1.172 149 A CA -0.613 51.561 52.037 0.228 0.000 0.821 149 A CB 0.661 19.738 19.000 0.128 0.000 1.166 149 A HN 0.985 nan 8.150 nan 0.000 0.493 150 Y N 3.213 123.676 120.300 0.272 0.000 2.464 150 Y HA 0.543 5.094 4.550 0.001 0.000 0.326 150 Y C -1.097 174.987 175.900 0.306 0.000 0.969 150 Y CA -0.732 57.559 58.100 0.320 0.000 1.270 150 Y CB 0.899 39.541 38.460 0.302 0.000 1.103 150 Y HN 0.525 nan 8.280 nan 0.000 0.491 151 L N 8.644 129.844 121.223 -0.037 0.000 2.255 151 L HA 0.384 4.724 4.340 0.001 0.000 0.289 151 L C -0.818 175.969 176.870 -0.139 0.000 1.046 151 L CA -0.885 53.941 54.840 -0.023 0.000 0.816 151 L CB 0.093 42.159 42.059 0.012 0.000 1.197 151 L HN 0.664 nan 8.230 nan 0.000 0.427 152 Y N -0.017 120.133 120.300 -0.249 0.000 2.633 152 Y HA 0.640 5.191 4.550 0.001 0.000 0.339 152 Y C -0.865 174.999 175.900 -0.060 0.000 1.045 152 Y CA -1.396 56.574 58.100 -0.216 0.000 1.098 152 Y CB 1.527 39.874 38.460 -0.187 0.000 1.296 152 Y HN 0.272 nan 8.280 nan 0.000 0.494 153 D N 0.993 121.371 120.400 -0.037 0.000 2.392 153 D HA 0.166 4.807 4.640 0.001 0.000 0.228 153 D C 0.693 176.960 176.300 -0.055 0.000 1.074 153 D CA -0.063 53.885 54.000 -0.087 0.000 0.838 153 D CB 1.711 42.508 40.800 -0.005 0.000 1.067 153 D HN 0.729 nan 8.370 nan 0.000 0.511 154 S N 2.120 117.733 115.700 -0.145 0.000 2.465 154 S HA -0.164 4.307 4.470 0.001 0.000 0.241 154 S C 0.707 175.299 174.600 -0.012 0.000 1.000 154 S CA 0.598 58.769 58.200 -0.048 0.000 0.964 154 S CB 0.077 63.233 63.200 -0.073 0.000 0.763 154 S HN 0.387 nan 8.310 nan 0.000 0.512 155 D N 1.338 121.726 120.400 -0.019 0.000 2.413 155 D HA 0.309 4.949 4.640 0.001 0.000 0.237 155 D C 0.533 176.831 176.300 -0.002 0.000 1.171 155 D CA 0.206 54.207 54.000 0.002 0.000 0.839 155 D CB 0.053 40.860 40.800 0.011 0.000 0.950 155 D HN 0.466 nan 8.370 nan 0.000 0.499 156 R N -0.982 119.497 120.500 -0.036 0.000 2.844 156 R HA 0.529 4.870 4.340 0.001 0.000 0.264 156 R C 0.264 176.417 176.300 -0.244 0.000 1.077 156 R CA -0.813 55.213 56.100 -0.123 0.000 0.953 156 R CB 1.040 31.320 30.300 -0.032 0.000 1.272 156 R HN 0.090 nan 8.270 nan 0.000 0.447 157 G N 0.183 108.697 108.800 -0.476 0.000 2.647 157 G HA2 0.238 4.198 3.960 0.001 0.000 0.271 157 G HA3 0.238 4.198 3.960 0.001 0.000 0.271 157 G C 0.246 175.090 174.900 -0.094 0.000 1.300 157 G CA -0.217 44.610 45.100 -0.455 0.000 0.997 157 G HN 0.396 nan 8.290 nan 0.000 0.533 158 L N -0.841 120.358 121.223 -0.040 0.000 3.515 158 L HA 0.139 4.480 4.340 0.001 0.000 0.322 158 L C 2.500 179.371 176.870 0.001 0.000 1.225 158 L CA 0.359 55.207 54.840 0.013 0.000 1.104 158 L CB 0.485 42.565 42.059 0.035 0.000 1.506 158 L HN 0.615 nan 8.230 nan 0.000 0.624 159 S N 0.117 115.832 115.700 0.025 0.000 2.387 159 S HA -0.192 4.279 4.470 0.001 0.000 0.230 159 S C 1.843 176.447 174.600 0.007 0.000 1.035 159 S CA 2.556 60.777 58.200 0.035 0.000 1.014 159 S CB -0.012 63.236 63.200 0.080 0.000 0.836 159 S HN 0.455 nan 8.310 nan 0.000 0.466 160 T N 2.593 117.158 114.554 0.018 0.000 2.812 160 T HA 0.013 4.364 4.350 0.001 0.000 0.264 160 T C 1.679 176.315 174.700 -0.107 0.000 1.042 160 T CA 1.133 63.237 62.100 0.008 0.000 1.140 160 T CB -0.534 68.395 68.868 0.101 0.000 0.870 160 T HN 0.348 nan 8.240 nan 0.000 0.445 161 L N 1.524 122.669 121.223 -0.130 0.000 1.963 161 L HA -0.234 4.107 4.340 0.001 0.000 0.220 161 L C 2.443 179.162 176.870 -0.253 0.000 1.076 161 L CA 1.978 56.611 54.840 -0.344 0.000 0.772 161 L CB -0.927 40.922 42.059 -0.350 0.000 0.892 161 L HN 0.215 nan 8.230 nan 0.000 0.435 162 Q N -0.803 118.916 119.800 -0.135 0.000 2.077 162 Q HA -0.248 4.093 4.340 0.001 0.000 0.206 162 Q C 2.226 178.183 176.000 -0.072 0.000 0.989 162 Q CA 2.348 58.101 55.803 -0.082 0.000 0.853 162 Q CB -0.451 28.264 28.738 -0.038 0.000 0.907 162 Q HN 0.758 nan 8.270 nan 0.000 0.418 163 A N -0.325 122.457 122.820 -0.063 0.000 1.898 163 A HA -0.134 4.187 4.320 0.001 0.000 0.216 163 A C 2.274 179.844 177.584 -0.023 0.000 1.181 163 A CA 1.368 53.385 52.037 -0.034 0.000 0.620 163 A CB -0.618 18.372 19.000 -0.017 0.000 0.819 163 A HN 0.241 nan 8.150 nan 0.000 0.442 164 V N 0.166 120.036 119.914 -0.073 0.000 2.307 164 V HA -0.235 3.886 4.120 0.001 0.000 0.245 164 V C 2.566 178.688 176.094 0.047 0.000 1.045 164 V CA 1.893 64.203 62.300 0.016 0.000 1.024 164 V CB -0.728 30.960 31.823 -0.223 0.000 0.651 164 V HN 0.566 nan 8.190 nan 0.000 0.449 165 L N -0.180 121.001 121.223 -0.070 0.000 2.046 165 L HA -0.180 4.160 4.340 0.001 0.000 0.208 165 L C 2.368 179.211 176.870 -0.044 0.000 1.077 165 L CA 1.544 56.356 54.840 -0.047 0.000 0.747 165 L CB -0.787 41.227 42.059 -0.073 0.000 0.896 165 L HN 0.354 nan 8.230 nan 0.000 0.432 166 D N -0.475 119.893 120.400 -0.053 0.000 2.144 166 D HA -0.128 4.512 4.640 0.001 0.000 0.200 166 D C 2.384 178.616 176.300 -0.112 0.000 0.978 166 D CA 1.252 55.213 54.000 -0.066 0.000 0.833 166 D CB -0.055 40.714 40.800 -0.050 0.000 0.961 166 D HN 0.154 nan 8.370 nan 0.000 0.470 167 S N 0.514 116.140 115.700 -0.124 0.000 2.383 167 S HA -0.059 4.411 4.470 0.001 0.000 0.227 167 S C 2.117 176.377 174.600 -0.567 0.000 1.026 167 S CA 0.844 58.858 58.200 -0.309 0.000 0.981 167 S CB -0.113 62.936 63.200 -0.252 0.000 0.818 167 S HN 0.353 nan 8.310 nan 0.000 0.472 168 A N 1.715 124.368 122.820 -0.279 0.000 1.940 168 A HA 0.024 4.344 4.320 0.001 0.000 0.219 168 A C 2.339 179.790 177.584 -0.221 0.000 1.176 168 A CA 1.761 53.691 52.037 -0.178 0.000 0.631 168 A CB -1.036 18.036 19.000 0.119 0.000 0.814 168 A HN 0.518 nan 8.150 nan 0.000 0.446 169 A N -0.597 122.125 122.820 -0.164 0.000 1.898 169 A HA -0.127 4.193 4.320 0.001 0.000 0.216 169 A C 1.992 179.478 177.584 -0.163 0.000 1.181 169 A CA 2.030 53.992 52.037 -0.126 0.000 0.620 169 A CB -0.426 18.520 19.000 -0.089 0.000 0.819 169 A HN 0.551 nan 8.150 nan 0.000 0.442 170 E N -0.177 119.892 120.200 -0.219 0.000 2.072 170 E HA -0.073 4.277 4.350 0.001 0.000 0.190 170 E C 1.584 178.025 176.600 -0.264 0.000 0.982 170 E CA 1.099 57.373 56.400 -0.209 0.000 0.803 170 E CB 0.073 29.653 29.700 -0.200 0.000 0.755 170 E HN 0.327 nan 8.360 nan 0.000 0.453 171 K N 0.482 120.597 120.400 -0.475 0.000 2.404 171 K HA 0.059 4.379 4.320 0.001 0.000 0.194 171 K C -0.223 176.162 176.600 -0.360 0.000 1.023 171 K CA 0.190 56.150 56.287 -0.545 0.000 1.094 171 K CB 0.624 32.413 32.500 -1.185 0.000 0.841 171 K HN -0.016 nan 8.250 nan 0.000 0.523 172 K N 0.142 120.390 120.400 -0.253 0.000 3.096 172 K HA -0.158 4.163 4.320 0.001 0.000 0.266 172 K C -0.628 176.034 176.600 0.103 0.000 1.043 172 K CA 0.666 56.916 56.287 -0.061 0.000 0.758 172 K CB -2.454 30.040 32.500 -0.009 0.000 1.260 172 K HN 0.172 nan 8.250 nan 0.000 0.481 173 W N 1.338 122.657 121.300 0.031 0.000 2.237 173 W HA 0.281 4.941 4.660 0.000 0.000 0.335 173 W C 1.043 177.509 176.519 -0.088 0.000 1.230 173 W CA -0.575 56.779 57.345 0.015 0.000 1.253 173 W CB 0.264 29.768 29.460 0.073 0.000 1.129 173 W HN 0.034 nan 8.180 nan 0.000 0.590 174 Q N 1.670 121.525 119.800 0.091 0.000 2.430 174 Q HA 0.343 4.684 4.340 0.001 0.000 0.245 174 Q C -0.657 175.200 176.000 -0.239 0.000 1.021 174 Q CA -0.452 55.322 55.803 -0.048 0.000 0.867 174 Q CB 1.486 30.204 28.738 -0.035 0.000 1.210 174 Q HN 0.082 nan 8.270 nan 0.000 0.487 175 V N 2.369 122.136 119.914 -0.246 0.000 2.427 175 V HA 0.283 4.404 4.120 0.001 0.000 0.286 175 V C 0.223 176.226 176.094 -0.151 0.000 1.034 175 V CA -0.491 61.578 62.300 -0.385 0.000 0.893 175 V CB 1.814 33.441 31.823 -0.327 0.000 0.982 175 V HN 0.632 nan 8.190 nan 0.000 0.452 176 T N 4.776 119.269 114.554 -0.102 0.000 2.832 176 T HA 0.548 4.899 4.350 0.001 0.000 0.313 176 T C 0.156 174.924 174.700 0.113 0.000 1.035 176 T CA -0.140 61.965 62.100 0.008 0.000 0.950 176 T CB 0.837 69.707 68.868 0.003 0.000 0.984 176 T HN 0.851 nan 8.240 nan 0.000 0.486 177 A N 5.215 128.127 122.820 0.153 0.000 2.322 177 A HA 0.646 4.966 4.320 0.001 0.000 0.327 177 A C -0.232 177.566 177.584 0.356 0.000 1.394 177 A CA -0.629 51.596 52.037 0.313 0.000 0.921 177 A CB 0.058 19.203 19.000 0.243 0.000 1.153 177 A HN 0.687 nan 8.150 nan 0.000 0.523 178 I N 2.938 123.714 120.570 0.342 0.000 2.355 178 I HA 0.158 4.328 4.170 0.001 0.000 0.288 178 I C 0.015 176.106 176.117 -0.044 0.000 0.999 178 I CA -0.665 60.730 61.300 0.158 0.000 1.163 178 I CB 1.379 39.409 38.000 0.050 0.000 1.316 178 I HN 0.696 nan 8.210 nan 0.000 0.454 179 N N 6.676 125.212 118.700 -0.274 0.000 2.406 179 N HA 0.020 4.761 4.740 0.001 0.000 0.269 179 N C 0.561 175.820 175.510 -0.419 0.000 1.210 179 N CA 0.163 52.709 53.050 -0.839 0.000 0.966 179 N CB 0.699 38.865 38.487 -0.534 0.000 1.293 179 N HN 0.375 nan 8.380 nan 0.000 0.491 180 V N 2.199 121.892 119.914 -0.368 0.000 3.630 180 V HA 0.155 4.276 4.120 0.001 0.000 0.273 180 V C 1.613 177.614 176.094 -0.154 0.000 1.248 180 V CA 0.431 62.627 62.300 -0.173 0.000 1.170 180 V CB -1.057 30.733 31.823 -0.054 0.000 0.899 180 V HN 0.645 nan 8.190 nan 0.000 0.457 181 G N -0.353 108.317 108.800 -0.217 0.000 2.651 181 G HA2 0.235 4.195 3.960 0.001 0.000 0.260 181 G HA3 0.235 4.195 3.960 0.001 0.000 0.260 181 G C 0.167 175.006 174.900 -0.102 0.000 1.216 181 G CA -0.340 44.679 45.100 -0.136 0.000 0.913 181 G HN 0.449 nan 8.290 nan 0.000 0.535 182 N N -1.286 117.376 118.700 -0.064 0.000 2.650 182 N HA -0.144 4.596 4.740 0.001 0.000 0.272 182 N C -0.448 175.022 175.510 -0.067 0.000 1.058 182 N CA 0.442 53.461 53.050 -0.051 0.000 0.765 182 N CB -0.587 37.873 38.487 -0.044 0.000 0.902 182 N HN 0.317 nan 8.380 nan 0.000 0.551 183 I N 0.592 121.122 120.570 -0.066 0.000 2.336 183 I HA 0.102 4.273 4.170 0.001 0.000 0.292 183 I C 1.296 177.380 176.117 -0.056 0.000 0.991 183 I CA -0.349 60.898 61.300 -0.088 0.000 1.227 183 I CB 1.172 39.102 38.000 -0.118 0.000 1.366 183 I HN 0.290 nan 8.210 nan 0.000 0.466 184 N N 5.277 123.943 118.700 -0.057 0.000 2.666 184 N HA -0.127 4.614 4.740 0.001 0.000 0.194 184 N C 0.073 175.570 175.510 -0.022 0.000 1.220 184 N CA 0.057 53.086 53.050 -0.034 0.000 0.928 184 N CB -0.196 38.271 38.487 -0.033 0.000 0.997 184 N HN 0.516 nan 8.380 nan 0.000 0.447 185 N N -0.214 118.472 118.700 -0.022 0.000 2.690 185 N HA -0.209 4.532 4.740 0.001 0.000 0.249 185 N C -0.422 175.088 175.510 -0.000 0.000 1.125 185 N CA 1.368 54.417 53.050 -0.001 0.000 0.794 185 N CB -0.717 37.775 38.487 0.009 0.000 1.152 185 N HN 0.500 nan 8.380 nan 0.000 0.571 186 D N -0.742 119.648 120.400 -0.015 0.000 3.093 186 D HA 0.141 4.782 4.640 0.001 0.000 0.206 186 D C 1.122 177.410 176.300 -0.019 0.000 1.512 186 D CA 0.197 54.191 54.000 -0.010 0.000 1.420 186 D CB -0.353 40.440 40.800 -0.011 0.000 1.166 186 D HN -0.015 nan 8.370 nan 0.000 0.285 187 K N 2.192 122.571 120.400 -0.035 0.000 2.574 187 K HA -0.049 4.271 4.320 0.001 0.000 0.193 187 K C 1.604 178.156 176.600 -0.080 0.000 1.035 187 K CA 0.284 56.544 56.287 -0.045 0.000 0.982 187 K CB 0.001 32.471 32.500 -0.050 0.000 0.795 187 K HN 0.029 nan 8.250 nan 0.000 0.491 188 K N 1.769 122.110 120.400 -0.098 0.000 2.077 188 K HA -0.313 4.008 4.320 0.001 0.000 0.213 188 K C 1.399 177.931 176.600 -0.112 0.000 1.051 188 K CA 2.381 58.556 56.287 -0.187 0.000 0.929 188 K CB -0.375 32.090 32.500 -0.057 0.000 0.715 188 K HN 0.166 nan 8.250 nan 0.000 0.451 189 D N 0.567 120.986 120.400 0.032 0.000 2.117 189 D HA -0.122 4.518 4.640 0.001 0.000 0.197 189 D C 1.435 177.784 176.300 0.082 0.000 0.987 189 D CA 1.360 55.424 54.000 0.107 0.000 0.829 189 D CB 0.003 40.848 40.800 0.074 0.000 0.961 189 D HN 0.471 nan 8.370 nan 0.000 0.460 190 E N -1.092 119.122 120.200 0.024 0.000 2.435 190 E HA 0.017 4.368 4.350 0.001 0.000 0.195 190 E C 1.918 178.521 176.600 0.006 0.000 1.029 190 E CA 0.183 56.596 56.400 0.023 0.000 0.865 190 E CB 0.156 29.860 29.700 0.007 0.000 0.833 190 E HN 0.422 nan 8.360 nan 0.000 0.510 191 M N -0.796 118.768 119.600 -0.060 0.000 2.466 191 M HA 0.007 4.488 4.480 0.001 0.000 0.265 191 M C 1.233 177.501 176.300 -0.053 0.000 1.122 191 M CA 0.711 55.942 55.300 -0.115 0.000 1.157 191 M CB 0.164 32.618 32.600 -0.243 0.000 1.352 191 M HN 0.110 nan 8.290 nan 0.000 0.464 192 Y N 0.570 120.938 120.300 0.112 0.000 2.373 192 Y HA -0.015 4.535 4.550 0.001 0.000 0.293 192 Y C 2.482 178.566 175.900 0.307 0.000 1.129 192 Y CA 0.799 59.039 58.100 0.234 0.000 1.226 192 Y CB -0.539 38.087 38.460 0.277 0.000 1.000 192 Y HN 0.091 nan 8.280 nan 0.000 0.549 193 R N -0.720 119.965 120.500 0.308 0.000 2.080 193 R HA -0.165 4.176 4.340 0.001 0.000 0.236 193 R C 2.543 178.961 176.300 0.197 0.000 1.137 193 R CA 1.541 57.773 56.100 0.221 0.000 0.943 193 R CB -1.019 29.357 30.300 0.126 0.000 0.846 193 R HN 0.234 nan 8.270 nan 0.000 0.431 194 S N 0.920 116.700 115.700 0.133 0.000 2.406 194 S HA -0.017 4.453 4.470 0.001 0.000 0.228 194 S C 1.963 176.615 174.600 0.086 0.000 1.020 194 S CA 0.457 58.710 58.200 0.089 0.000 0.965 194 S CB -0.107 63.119 63.200 0.045 0.000 0.798 194 S HN 0.278 nan 8.310 nan 0.000 0.488 195 L N -0.171 121.111 121.223 0.098 0.000 1.955 195 L HA -0.094 4.247 4.340 0.001 0.000 0.213 195 L C 1.861 178.700 176.870 -0.052 0.000 1.072 195 L CA 2.000 56.836 54.840 -0.007 0.000 0.755 195 L CB -0.431 41.610 42.059 -0.030 0.000 0.888 195 L HN 0.376 nan 8.230 nan 0.000 0.432 196 F N -0.325 119.696 119.950 0.118 0.000 2.502 196 F HA -0.152 4.375 4.527 0.001 0.000 0.298 196 F C 2.651 178.501 175.800 0.083 0.000 1.111 196 F CA 1.046 59.109 58.000 0.105 0.000 1.445 196 F CB -0.354 38.705 39.000 0.098 0.000 1.081 196 F HN 0.287 nan 8.300 nan 0.000 0.558 197 Q N 0.756 120.685 119.800 0.215 0.000 2.084 197 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 197 Q C 1.518 177.574 176.000 0.092 0.000 0.978 197 Q CA 2.066 57.950 55.803 0.134 0.000 0.844 197 Q CB -0.075 28.723 28.738 0.100 0.000 0.898 197 Q HN 0.311 nan 8.270 nan 0.000 0.426 198 D N 0.241 120.681 120.400 0.067 0.000 2.097 198 D HA -0.148 4.492 4.640 0.001 0.000 0.195 198 D C 1.983 178.305 176.300 0.036 0.000 0.989 198 D CA 0.882 54.904 54.000 0.037 0.000 0.827 198 D CB -0.132 40.678 40.800 0.017 0.000 0.966 198 D HN 0.210 nan 8.370 nan 0.000 0.456 199 L N 1.269 122.517 121.223 0.040 0.000 1.982 199 L HA -0.076 4.265 4.340 0.001 0.000 0.206 199 L C 2.319 179.244 176.870 0.091 0.000 1.078 199 L CA 1.360 56.230 54.840 0.050 0.000 0.749 199 L CB -0.929 41.155 42.059 0.041 0.000 0.894 199 L HN -0.088 nan 8.230 nan 0.000 0.436 200 E N -0.101 120.211 120.200 0.186 0.000 2.169 200 E HA -0.264 4.087 4.350 0.001 0.000 0.202 200 E C 2.029 178.679 176.600 0.084 0.000 1.016 200 E CA 2.088 58.599 56.400 0.186 0.000 0.817 200 E CB -0.307 29.537 29.700 0.240 0.000 0.736 200 E HN 0.488 nan 8.360 nan 0.000 0.462 201 L N -1.189 120.074 121.223 0.068 0.000 2.463 201 L HA 0.200 4.541 4.340 0.001 0.000 0.219 201 L C 1.860 178.738 176.870 0.013 0.000 1.088 201 L CA 1.111 55.973 54.840 0.036 0.000 0.849 201 L CB -0.127 41.956 42.059 0.040 0.000 1.012 201 L HN -0.219 nan 8.230 nan 0.000 0.468 202 K N 1.368 121.774 120.400 0.010 0.000 2.589 202 K HA -0.024 4.297 4.320 0.001 0.000 0.192 202 K C -0.174 176.405 176.600 -0.034 0.000 1.029 202 K CA 0.018 56.299 56.287 -0.010 0.000 1.031 202 K CB -0.091 32.403 32.500 -0.010 0.000 0.821 202 K HN 0.333 nan 8.250 nan 0.000 0.502 203 K N 1.066 121.443 120.400 -0.037 0.000 3.078 203 K HA -0.218 4.102 4.320 0.001 0.000 0.261 203 K C -0.636 175.887 176.600 -0.128 0.000 0.947 203 K CA 1.037 57.276 56.287 -0.080 0.000 0.702 203 K CB -1.493 30.963 32.500 -0.073 0.000 1.318 203 K HN 0.466 nan 8.250 nan 0.000 0.473 204 E N 1.048 121.180 120.200 -0.113 0.000 2.046 204 E HA 0.136 4.487 4.350 0.001 0.000 0.279 204 E C 0.411 176.881 176.600 -0.217 0.000 0.989 204 E CA -0.458 55.854 56.400 -0.146 0.000 0.798 204 E CB 0.564 30.217 29.700 -0.078 0.000 1.086 204 E HN 0.198 nan 8.360 nan 0.000 0.399 205 R N 3.474 123.744 120.500 -0.382 0.000 2.508 205 R HA 0.232 4.573 4.340 0.001 0.000 0.300 205 R C -0.098 175.921 176.300 -0.468 0.000 0.970 205 R CA -0.281 55.425 56.100 -0.657 0.000 1.102 205 R CB 0.737 30.451 30.300 -0.977 0.000 1.246 205 R HN 0.249 nan 8.270 nan 0.000 0.539 206 R N 1.257 121.460 120.500 -0.495 0.000 2.229 206 R HA 0.385 4.725 4.340 0.001 0.000 0.328 206 R C -0.919 175.151 176.300 -0.383 0.000 1.009 206 R CA -0.268 55.349 56.100 -0.805 0.000 0.864 206 R CB 1.876 31.152 30.300 -1.706 0.000 1.085 206 R HN -0.168 nan 8.270 nan 0.000 0.453 207 V N 5.542 125.407 119.914 -0.081 0.000 2.623 207 V HA 0.407 4.528 4.120 0.001 0.000 0.304 207 V C -0.255 176.074 176.094 0.392 0.000 1.054 207 V CA -0.743 61.688 62.300 0.219 0.000 0.882 207 V CB 2.172 34.158 31.823 0.272 0.000 1.002 207 V HN 0.644 nan 8.190 nan 0.000 0.424 208 I N 5.337 126.144 120.570 0.395 0.000 2.336 208 I HA 0.435 4.606 4.170 0.001 0.000 0.292 208 I C -0.590 175.641 176.117 0.189 0.000 0.991 208 I CA -0.411 61.087 61.300 0.329 0.000 1.227 208 I CB 1.465 39.700 38.000 0.392 0.000 1.366 208 I HN 0.362 nan 8.210 nan 0.000 0.466 209 L N 6.080 127.408 121.223 0.176 0.000 2.277 209 L HA 0.355 4.695 4.340 0.001 0.000 0.284 209 L C -0.462 176.437 176.870 0.049 0.000 1.028 209 L CA -0.211 54.681 54.840 0.088 0.000 0.835 209 L CB 0.838 42.962 42.059 0.109 0.000 1.215 209 L HN 0.532 nan 8.230 nan 0.000 0.425 210 D N 3.787 124.152 120.400 -0.058 0.000 2.517 210 D HA 0.387 5.028 4.640 0.001 0.000 0.301 210 D C -0.637 175.674 176.300 0.019 0.000 1.202 210 D CA -0.216 53.774 54.000 -0.017 0.000 0.910 210 D CB 0.510 41.259 40.800 -0.085 0.000 1.021 210 D HN 0.562 nan 8.370 nan 0.000 0.499 211 C N -0.346 118.982 119.300 0.046 0.000 3.311 211 C HA 0.640 5.100 4.460 0.001 0.000 0.366 211 C C 0.067 175.101 174.990 0.073 0.000 1.694 211 C CA -1.072 57.976 59.018 0.048 0.000 1.244 211 C CB 0.670 28.424 27.740 0.025 0.000 2.038 211 C HN 0.303 nan 8.230 nan 0.000 0.436 212 E N 0.450 120.691 120.200 0.068 0.000 2.373 212 E HA 0.220 4.571 4.350 0.001 0.000 0.267 212 E C 0.703 177.348 176.600 0.076 0.000 1.032 212 E CA -0.125 56.325 56.400 0.083 0.000 0.889 212 E CB 0.845 30.588 29.700 0.072 0.000 0.984 212 E HN 0.449 nan 8.360 nan 0.000 0.425 213 R N 1.880 122.434 120.500 0.089 0.000 2.134 213 R HA -0.237 4.104 4.340 0.001 0.000 0.248 213 R C 1.382 177.710 176.300 0.047 0.000 1.143 213 R CA 1.955 58.100 56.100 0.074 0.000 0.957 213 R CB -0.204 30.148 30.300 0.087 0.000 0.867 213 R HN 0.518 nan 8.270 nan 0.000 0.441 214 D N 0.054 120.483 120.400 0.048 0.000 2.144 214 D HA -0.140 4.501 4.640 0.001 0.000 0.199 214 D C 1.681 178.002 176.300 0.036 0.000 0.984 214 D CA 1.082 55.104 54.000 0.037 0.000 0.834 214 D CB -0.122 40.704 40.800 0.042 0.000 0.955 214 D HN 0.027 nan 8.370 nan 0.000 0.465 215 K N 0.377 120.805 120.400 0.047 0.000 2.280 215 K HA -0.055 4.265 4.320 0.001 0.000 0.202 215 K C 1.787 178.405 176.600 0.030 0.000 1.047 215 K CA 0.312 56.635 56.287 0.060 0.000 0.942 215 K CB -0.114 32.424 32.500 0.063 0.000 0.739 215 K HN -0.037 nan 8.250 nan 0.000 0.457 216 V N 1.326 121.246 119.914 0.010 0.000 2.270 216 V HA -0.274 3.847 4.120 0.001 0.000 0.245 216 V C 1.666 177.716 176.094 -0.074 0.000 1.043 216 V CA 2.026 64.308 62.300 -0.029 0.000 1.014 216 V CB -0.648 31.161 31.823 -0.023 0.000 0.645 216 V HN 0.378 nan 8.190 nan 0.000 0.447 217 N N 0.764 119.431 118.700 -0.056 0.000 2.069 217 N HA -0.180 4.560 4.740 0.001 0.000 0.191 217 N C 1.464 176.922 175.510 -0.087 0.000 1.031 217 N CA 1.782 54.789 53.050 -0.072 0.000 0.852 217 N CB -0.701 37.761 38.487 -0.041 0.000 1.018 217 N HN 0.480 nan 8.380 nan 0.000 0.423 218 D N 0.334 120.700 120.400 -0.056 0.000 2.178 218 D HA -0.052 4.589 4.640 0.001 0.000 0.201 218 D C 1.959 178.105 176.300 -0.255 0.000 0.980 218 D CA 0.568 54.523 54.000 -0.076 0.000 0.842 218 D CB -0.133 40.701 40.800 0.057 0.000 0.948 218 D HN 0.365 nan 8.370 nan 0.000 0.472 219 I N -0.238 120.213 120.570 -0.198 0.000 2.494 219 I HA -0.131 4.039 4.170 0.001 0.000 0.250 219 I C 2.211 178.248 176.117 -0.134 0.000 1.112 219 I CA 0.284 61.459 61.300 -0.209 0.000 1.438 219 I CB 0.106 38.079 38.000 -0.044 0.000 1.111 219 I HN -0.143 nan 8.210 nan 0.000 0.431 220 V N 0.877 120.684 119.914 -0.178 0.000 2.343 220 V HA -0.299 3.822 4.120 0.001 0.000 0.247 220 V C 2.190 178.166 176.094 -0.197 0.000 1.051 220 V CA 2.216 64.379 62.300 -0.229 0.000 1.036 220 V CB -0.617 31.026 31.823 -0.301 0.000 0.654 220 V HN 0.449 nan 8.190 nan 0.000 0.451 221 D N -0.281 120.009 120.400 -0.183 0.000 2.218 221 D HA -0.216 4.425 4.640 0.001 0.000 0.204 221 D C 2.122 178.289 176.300 -0.221 0.000 0.976 221 D CA 1.106 55.006 54.000 -0.166 0.000 0.853 221 D CB -0.038 40.686 40.800 -0.126 0.000 0.939 221 D HN 0.425 nan 8.370 nan 0.000 0.481 222 Q N -0.585 119.028 119.800 -0.311 0.000 2.369 222 Q HA 0.025 4.366 4.340 0.001 0.000 0.206 222 Q C 1.750 177.360 176.000 -0.651 0.000 0.963 222 Q CA 0.642 56.170 55.803 -0.458 0.000 0.894 222 Q CB 0.139 28.543 28.738 -0.558 0.000 0.965 222 Q HN 0.204 nan 8.270 nan 0.000 0.475 223 V N 0.343 119.957 119.914 -0.500 0.000 2.379 223 V HA -0.031 4.090 4.120 0.001 0.000 0.243 223 V C 1.669 177.598 176.094 -0.276 0.000 1.035 223 V CA 0.681 62.703 62.300 -0.463 0.000 1.035 223 V CB -0.504 31.108 31.823 -0.351 0.000 0.673 223 V HN 0.426 nan 8.190 nan 0.000 0.457 231 K N 1.861 122.353 120.400 0.154 0.000 2.426 231 K HA 0.238 4.558 4.320 0.001 0.000 0.193 231 K C 1.569 178.218 176.600 0.081 0.000 1.028 231 K CA 1.210 57.564 56.287 0.113 0.000 1.047 231 K CB 0.200 32.741 32.500 0.068 0.000 0.821 231 K HN 0.446 nan 8.250 nan 0.000 0.513 232 G N 0.290 109.131 108.800 0.069 0.000 2.985 232 G HA2 -0.018 3.943 3.960 0.001 0.000 0.209 232 G HA3 -0.018 3.943 3.960 0.001 0.000 0.209 232 G C -0.389 174.426 174.900 -0.141 0.000 1.165 232 G CA -0.241 44.827 45.100 -0.054 0.000 0.776 232 G HN 0.154 nan 8.290 nan 0.000 0.541 233 Y N -0.139 120.093 120.300 -0.113 0.000 2.336 233 Y HA 0.403 4.954 4.550 0.002 0.000 0.331 233 Y C 0.408 176.171 175.900 -0.227 0.000 1.211 233 Y CA -0.283 57.664 58.100 -0.255 0.000 1.346 233 Y CB 0.835 39.042 38.460 -0.421 0.000 1.271 233 Y HN 0.179 nan 8.280 nan 0.000 0.538 234 H N 2.763 121.682 119.070 -0.252 0.000 2.727 234 H HA 0.366 4.923 4.556 0.001 0.000 0.330 234 H C -1.716 173.573 175.328 -0.065 0.000 0.986 234 H CA -0.879 55.102 56.048 -0.113 0.000 1.251 234 H CB 0.619 30.374 29.762 -0.011 0.000 1.493 234 H HN 0.616 nan 8.280 nan 0.000 0.515 235 Y N 4.693 125.321 120.300 0.548 0.000 2.342 235 Y HA 0.346 4.897 4.550 0.002 0.000 0.334 235 Y C 0.026 176.132 175.900 0.344 0.000 1.067 235 Y CA -0.796 57.532 58.100 0.381 0.000 1.128 235 Y CB 1.268 39.886 38.460 0.264 0.000 1.200 235 Y HN 0.454 nan 8.280 nan 0.000 0.464 236 I N 4.585 125.390 120.570 0.392 0.000 2.378 236 I HA 0.340 4.511 4.170 0.001 0.000 0.291 236 I C -0.711 175.568 176.117 0.269 0.000 0.992 236 I CA -0.545 60.883 61.300 0.213 0.000 1.154 236 I CB 1.229 39.233 38.000 0.008 0.000 1.315 236 I HN 0.443 nan 8.210 nan 0.000 0.448 237 I N 6.120 126.858 120.570 0.279 0.000 2.301 237 I HA 0.280 4.451 4.170 0.001 0.000 0.292 237 I C 0.745 177.072 176.117 0.351 0.000 1.046 237 I CA -0.213 61.262 61.300 0.292 0.000 1.282 237 I CB 1.255 39.451 38.000 0.328 0.000 1.409 237 I HN 0.631 nan 8.210 nan 0.000 0.484 238 A N 6.199 129.189 122.820 0.283 0.000 3.091 238 A HA 0.356 4.677 4.320 0.001 0.000 0.264 238 A C -0.077 177.588 177.584 0.135 0.000 1.673 238 A CA -0.244 51.940 52.037 0.245 0.000 1.362 238 A CB -1.078 18.026 19.000 0.174 0.000 1.137 238 A HN 0.850 nan 8.150 nan 0.000 0.617 239 N N -1.330 117.473 118.700 0.171 0.000 2.853 239 N HA 0.384 5.124 4.740 0.001 0.000 0.258 239 N C -0.508 174.954 175.510 -0.079 0.000 1.444 239 N CA -0.909 52.139 53.050 -0.004 0.000 0.837 239 N CB 0.497 39.010 38.487 0.042 0.000 1.489 239 N HN -0.044 nan 8.380 nan 0.000 0.529 240 L N -0.915 120.014 121.223 -0.491 0.000 2.629 240 L HA 0.452 4.792 4.340 0.001 0.000 0.230 240 L C 0.760 177.416 176.870 -0.356 0.000 1.151 240 L CA 0.081 54.650 54.840 -0.451 0.000 0.924 240 L CB 0.061 41.774 42.059 -0.577 0.000 1.137 240 L HN 0.876 nan 8.230 nan 0.000 0.457 241 G N -1.543 107.138 108.800 -0.198 0.000 4.956 241 G HA2 0.053 4.013 3.960 0.001 0.000 0.290 241 G HA3 0.053 4.013 3.960 0.001 0.000 0.290 241 G C 0.376 175.422 174.900 0.242 0.000 1.352 241 G CA -0.363 44.830 45.100 0.154 0.000 0.983 241 G HN 0.029 nan 8.290 nan 0.000 0.581 242 F N 2.074 122.079 119.950 0.092 0.000 2.087 242 F HA -0.177 4.350 4.527 0.001 0.000 0.299 242 F C 2.570 178.431 175.800 0.103 0.000 1.100 242 F CA 2.405 60.457 58.000 0.087 0.000 1.226 242 F CB 0.127 39.160 39.000 0.055 0.000 0.983 242 F HN 0.311 nan 8.300 nan 0.000 0.479 243 T N -2.398 112.257 114.554 0.170 0.000 3.206 243 T HA 0.140 4.490 4.350 0.001 0.000 0.253 243 T C 0.075 174.836 174.700 0.100 0.000 1.042 243 T CA -0.393 61.744 62.100 0.062 0.000 0.931 243 T CB -0.726 68.253 68.868 0.184 0.000 1.029 243 T HN -0.050 nan 8.240 nan 0.000 0.564 244 D N 1.982 122.464 120.400 0.137 0.000 2.382 244 D HA 0.505 5.146 4.640 0.001 0.000 0.245 244 D C 1.380 177.739 176.300 0.097 0.000 1.120 244 D CA 1.080 55.179 54.000 0.166 0.000 0.890 244 D CB 0.694 41.637 40.800 0.239 0.000 1.201 244 D HN 0.466 nan 8.370 nan 0.000 0.433 245 G N 3.028 111.888 108.800 0.101 0.000 2.591 245 G HA2 -0.304 3.656 3.960 0.001 0.000 0.278 245 G HA3 -0.304 3.656 3.960 0.001 0.000 0.278 245 G C 0.313 175.231 174.900 0.029 0.000 1.293 245 G CA 0.523 45.666 45.100 0.070 0.000 0.930 245 G HN 0.700 nan 8.290 nan 0.000 0.562 246 D N -0.235 120.176 120.400 0.019 0.000 2.413 246 D HA 0.308 4.948 4.640 0.001 0.000 0.237 246 D C 1.947 178.230 176.300 -0.028 0.000 1.171 246 D CA 0.259 54.256 54.000 -0.005 0.000 0.839 246 D CB 0.370 41.172 40.800 0.003 0.000 0.950 246 D HN 0.505 nan 8.370 nan 0.000 0.499 247 L N -0.286 120.915 121.223 -0.036 0.000 2.197 247 L HA -0.058 4.283 4.340 0.001 0.000 0.215 247 L C 0.903 177.698 176.870 -0.124 0.000 1.095 247 L CA 1.547 56.345 54.840 -0.070 0.000 0.764 247 L CB -0.043 41.970 42.059 -0.077 0.000 0.897 247 L HN 0.302 nan 8.230 nan 0.000 0.436 248 L N 0.041 121.182 121.223 -0.137 0.000 3.048 248 L HA 0.149 4.490 4.340 0.001 0.000 0.234 248 L C 0.977 177.805 176.870 -0.070 0.000 1.318 248 L CA -0.048 54.707 54.840 -0.142 0.000 1.109 248 L CB -0.243 41.698 42.059 -0.196 0.000 1.480 248 L HN 0.110 nan 8.230 nan 0.000 0.495 249 K N 1.643 122.013 120.400 -0.050 0.000 2.627 249 K HA 0.293 4.614 4.320 0.001 0.000 0.212 249 K C -0.258 176.341 176.600 -0.003 0.000 1.041 249 K CA 0.147 56.423 56.287 -0.018 0.000 1.205 249 K CB 0.148 32.639 32.500 -0.016 0.000 0.936 249 K HN 0.372 nan 8.250 nan 0.000 0.489 250 I N 1.012 121.583 120.570 0.001 0.000 2.637 250 I HA 0.026 4.197 4.170 0.001 0.000 0.285 250 I C 0.244 176.392 176.117 0.051 0.000 1.222 250 I CA -0.454 60.877 61.300 0.050 0.000 1.067 250 I CB 2.154 40.191 38.000 0.062 0.000 1.279 250 I HN 0.044 nan 8.210 nan 0.000 0.441 251 Q N 3.392 123.219 119.800 0.044 0.000 2.436 251 Q HA 0.028 4.368 4.340 0.001 0.000 0.209 251 Q C 1.078 177.028 176.000 -0.083 0.000 0.965 251 Q CA 1.319 57.098 55.803 -0.040 0.000 0.910 251 Q CB 0.213 28.888 28.738 -0.106 0.000 0.980 251 Q HN 0.631 nan 8.270 nan 0.000 0.491 252 F N 0.197 120.151 119.950 0.006 0.000 2.743 252 F HA 0.135 4.662 4.527 0.001 0.000 0.297 252 F C 1.464 177.271 175.800 0.013 0.000 1.131 252 F CA -0.087 57.919 58.000 0.010 0.000 1.426 252 F CB 0.177 39.180 39.000 0.005 0.000 1.116 252 F HN -0.069 nan 8.300 nan 0.000 0.583 253 G N 0.575 109.470 108.800 0.157 0.000 2.343 253 G HA2 0.349 4.309 3.960 0.001 0.000 0.254 253 G HA3 0.349 4.309 3.960 0.001 0.000 0.254 253 G C 0.513 175.468 174.900 0.091 0.000 1.277 253 G CA -0.169 44.995 45.100 0.106 0.000 0.909 253 G HN 0.321 nan 8.290 nan 0.000 0.502 254 G N 0.239 109.094 108.800 0.091 0.000 2.432 254 G HA2 0.628 4.588 3.960 0.001 0.000 0.239 254 G HA3 0.628 4.588 3.960 0.001 0.000 0.239 254 G C 0.322 175.287 174.900 0.108 0.000 1.291 254 G CA 0.814 45.964 45.100 0.084 0.000 0.863 254 G HN 2.092 nan 8.290 nan 0.000 0.560 255 A N 2.038 124.915 122.820 0.094 0.000 2.262 255 A HA 0.094 4.414 4.320 0.001 0.000 0.636 255 A C -0.441 177.197 177.584 0.089 0.000 0.153 255 A CA -0.899 51.216 52.037 0.130 0.000 0.159 255 A CB -0.774 18.385 19.000 0.265 0.000 3.663 255 A HN 0.801 nan 8.150 nan 0.000 0.520 256 N N 0.487 119.172 118.700 -0.026 0.000 2.475 256 N HA 0.467 5.207 4.740 0.001 0.000 0.267 256 N C -0.364 175.135 175.510 -0.019 0.000 1.169 256 N CA 0.130 53.052 53.050 -0.213 0.000 0.947 256 N CB 1.285 39.347 38.487 -0.709 0.000 1.061 256 N HN 0.744 nan 8.380 nan 0.000 0.466 257 V N 1.095 121.069 119.914 0.101 0.000 2.531 257 V HA 0.519 4.639 4.120 0.001 0.000 0.301 257 V C -0.107 176.179 176.094 0.321 0.000 1.034 257 V CA -0.666 61.839 62.300 0.341 0.000 0.865 257 V CB 1.749 33.787 31.823 0.359 0.000 0.995 257 V HN 0.602 nan 8.190 nan 0.000 0.424 258 S N 1.845 117.725 115.700 0.300 0.000 2.634 258 S HA 1.010 5.481 4.470 0.001 0.000 0.296 258 S C 0.190 174.592 174.600 -0.330 0.000 1.104 258 S CA -0.135 58.022 58.200 -0.071 0.000 0.920 258 S CB 2.263 65.531 63.200 0.113 0.000 1.111 258 S HN 1.301 nan 8.310 nan 0.000 0.493 259 G N 0.146 108.359 108.800 -0.979 0.000 2.494 259 G HA2 0.636 4.597 3.960 0.001 0.000 0.308 259 G HA3 0.636 4.597 3.960 0.001 0.000 0.308 259 G C -2.314 171.897 174.900 -1.148 0.000 1.263 259 G CA -0.615 43.946 45.100 -0.899 0.000 0.840 259 G HN 0.451 nan 8.290 nan 0.000 0.479 260 F N -0.508 119.358 119.950 -0.140 0.000 2.576 260 F HA 0.787 5.315 4.527 0.001 0.000 0.313 260 F C -0.090 175.706 175.800 -0.007 0.000 1.078 260 F CA -0.735 57.209 58.000 -0.094 0.000 0.921 260 F CB 2.922 41.863 39.000 -0.098 0.000 1.232 260 F HN 0.459 nan 8.300 nan 0.000 0.459 261 Q N 2.262 122.162 119.800 0.166 0.000 2.275 261 Q HA 0.445 4.785 4.340 0.001 0.000 0.258 261 Q C -0.321 175.723 176.000 0.073 0.000 0.960 261 Q CA -0.324 55.552 55.803 0.120 0.000 0.801 261 Q CB 1.553 30.371 28.738 0.134 0.000 1.302 261 Q HN 0.728 nan 8.270 nan 0.000 0.433 262 I N 0.110 120.701 120.570 0.036 0.000 3.603 262 I HA 0.320 4.490 4.170 0.001 0.000 0.297 262 I C -0.175 175.922 176.117 -0.033 0.000 1.269 262 I CA -0.112 61.198 61.300 0.016 0.000 1.361 262 I CB 0.673 38.671 38.000 -0.002 0.000 1.063 262 I HN 0.204 nan 8.210 nan 0.000 0.448 263 V N 3.389 123.252 119.914 -0.085 0.000 2.333 263 V HA 0.253 4.373 4.120 0.001 0.000 0.274 263 V C -0.645 175.222 176.094 -0.379 0.000 1.028 263 V CA -0.338 61.806 62.300 -0.259 0.000 0.851 263 V CB 0.953 32.556 31.823 -0.367 0.000 1.000 263 V HN 0.188 nan 8.190 nan 0.000 0.456 264 D N 3.865 124.096 120.400 -0.281 0.000 2.396 264 D HA 0.207 4.848 4.640 0.001 0.000 0.225 264 D C 0.404 176.586 176.300 -0.197 0.000 1.121 264 D CA -0.290 53.604 54.000 -0.177 0.000 0.853 264 D CB 0.989 41.748 40.800 -0.070 0.000 1.043 264 D HN 0.501 nan 8.370 nan 0.000 0.500 265 Y N 1.402 121.730 120.300 0.046 0.000 2.616 265 Y HA -0.037 4.514 4.550 0.001 0.000 0.296 265 Y C 1.591 177.515 175.900 0.041 0.000 1.154 265 Y CA 0.380 58.508 58.100 0.047 0.000 1.325 265 Y CB 0.259 38.752 38.460 0.055 0.000 1.007 265 Y HN 0.365 nan 8.280 nan 0.000 0.542 266 D N -0.698 119.783 120.400 0.135 0.000 2.349 266 D HA -0.022 4.619 4.640 0.001 0.000 0.215 266 D C -0.149 176.182 176.300 0.052 0.000 1.016 266 D CA 0.468 54.522 54.000 0.090 0.000 0.870 266 D CB -0.064 40.778 40.800 0.071 0.000 0.917 266 D HN 0.218 nan 8.370 nan 0.000 0.524 267 D N -0.310 120.108 120.400 0.029 0.000 2.345 267 D HA -0.003 4.638 4.640 0.001 0.000 0.247 267 D C 1.314 177.632 176.300 0.030 0.000 1.108 267 D CA 0.015 54.021 54.000 0.010 0.000 0.894 267 D CB 1.718 42.506 40.800 -0.020 0.000 1.203 267 D HN -0.222 nan 8.370 nan 0.000 0.430 268 S N 2.189 117.905 115.700 0.027 0.000 2.370 268 S HA -0.174 4.297 4.470 0.001 0.000 0.226 268 S C 1.868 176.501 174.600 0.055 0.000 1.033 268 S CA 0.934 59.157 58.200 0.039 0.000 1.011 268 S CB -0.234 62.984 63.200 0.030 0.000 0.852 268 S HN 0.545 nan 8.310 nan 0.000 0.457 269 L N 1.000 122.253 121.223 0.049 0.000 2.046 269 L HA -0.045 4.295 4.340 0.001 0.000 0.208 269 L C 2.276 179.202 176.870 0.092 0.000 1.077 269 L CA 1.446 56.330 54.840 0.072 0.000 0.747 269 L CB -0.298 41.796 42.059 0.058 0.000 0.896 269 L HN 0.248 nan 8.230 nan 0.000 0.432 270 V N -1.173 118.773 119.914 0.053 0.000 2.307 270 V HA -0.262 3.859 4.120 0.001 0.000 0.245 270 V C 2.683 178.876 176.094 0.166 0.000 1.045 270 V CA 1.809 64.146 62.300 0.061 0.000 1.024 270 V CB -0.373 31.423 31.823 -0.045 0.000 0.651 270 V HN 0.552 nan 8.190 nan 0.000 0.449 271 S N -0.166 115.614 115.700 0.133 0.000 2.370 271 S HA -0.305 4.165 4.470 0.001 0.000 0.226 271 S C 2.111 176.782 174.600 0.118 0.000 1.033 271 S CA 2.319 60.599 58.200 0.134 0.000 1.011 271 S CB -0.264 62.993 63.200 0.096 0.000 0.852 271 S HN 0.517 nan 8.310 nan 0.000 0.457 272 K N 0.577 121.043 120.400 0.110 0.000 2.057 272 K HA -0.053 4.268 4.320 0.001 0.000 0.207 272 K C 1.760 178.420 176.600 0.100 0.000 1.049 272 K CA 1.726 58.067 56.287 0.090 0.000 0.931 272 K CB -0.932 31.622 32.500 0.089 0.000 0.714 272 K HN 0.469 nan 8.250 nan 0.000 0.440 273 F N 0.647 120.592 119.950 -0.008 0.000 2.095 273 F HA -0.167 4.360 4.527 0.001 0.000 0.298 273 F C 1.641 177.437 175.800 -0.006 0.000 1.104 273 F CA 1.417 59.379 58.000 -0.063 0.000 1.232 273 F CB -0.129 38.760 39.000 -0.185 0.000 0.987 273 F HN -0.026 nan 8.300 nan 0.000 0.475 274 I N 0.803 121.423 120.570 0.082 0.000 2.394 274 I HA -0.227 3.944 4.170 0.001 0.000 0.251 274 I C 2.214 178.325 176.117 -0.010 0.000 1.136 274 I CA 1.281 62.615 61.300 0.056 0.000 1.425 274 I CB -1.415 36.707 38.000 0.203 0.000 1.079 274 I HN 0.341 nan 8.210 nan 0.000 0.425 275 E N 0.278 120.473 120.200 -0.009 0.000 2.130 275 E HA -0.272 4.078 4.350 0.001 0.000 0.196 275 E C 2.316 178.876 176.600 -0.067 0.000 0.998 275 E CA 1.284 57.670 56.400 -0.024 0.000 0.806 275 E CB -0.083 29.613 29.700 -0.007 0.000 0.738 275 E HN 0.421 nan 8.360 nan 0.000 0.459 276 R N 0.038 120.458 120.500 -0.134 0.000 2.075 276 R HA -0.070 4.271 4.340 0.001 0.000 0.220 276 R C 2.233 178.418 176.300 -0.191 0.000 1.118 276 R CA 0.681 56.679 56.100 -0.170 0.000 0.986 276 R CB -0.251 29.921 30.300 -0.213 0.000 0.884 276 R HN 0.320 nan 8.270 nan 0.000 0.439 277 W N 2.032 123.004 121.300 -0.547 0.000 2.342 277 W HA -0.193 4.468 4.660 0.001 0.000 0.297 277 W C 1.718 178.101 176.519 -0.227 0.000 1.213 277 W CA 1.972 59.016 57.345 -0.502 0.000 1.251 277 W CB -0.225 28.810 29.460 -0.708 0.000 1.136 277 W HN 0.229 nan 8.180 nan 0.000 0.526 278 S N -0.382 115.298 115.700 -0.034 0.000 2.507 278 S HA -0.178 4.292 4.470 0.001 0.000 0.235 278 S C 1.480 176.023 174.600 -0.095 0.000 0.988 278 S CA 1.661 59.806 58.200 -0.092 0.000 0.944 278 S CB -0.864 62.304 63.200 -0.053 0.000 0.762 278 S HN 0.321 nan 8.310 nan 0.000 0.526 279 T N -0.971 113.552 114.554 -0.051 0.000 3.023 279 T HA 0.421 4.771 4.350 0.001 0.000 0.253 279 T C 0.522 175.242 174.700 0.033 0.000 1.038 279 T CA -0.540 61.580 62.100 0.034 0.000 0.962 279 T CB -0.439 68.419 68.868 -0.017 0.000 1.018 279 T HN 0.298 nan 8.240 nan 0.000 0.521 280 L N 2.092 123.265 121.223 -0.084 0.000 2.467 280 L HA 0.267 4.607 4.340 0.001 0.000 0.270 280 L C 0.561 177.364 176.870 -0.112 0.000 1.205 280 L CA -0.446 54.315 54.840 -0.133 0.000 0.828 280 L CB 0.367 42.217 42.059 -0.348 0.000 1.101 280 L HN 0.200 nan 8.230 nan 0.000 0.479 281 E N 1.999 122.165 120.200 -0.056 0.000 2.290 281 E HA 0.009 4.360 4.350 0.001 0.000 0.277 281 E C 0.606 177.132 176.600 -0.122 0.000 1.035 281 E CA 0.056 56.370 56.400 -0.143 0.000 0.873 281 E CB 1.066 30.710 29.700 -0.093 0.000 1.029 281 E HN 0.513 nan 8.360 nan 0.000 0.419 282 E N 2.301 122.379 120.200 -0.203 0.000 2.110 282 E HA -0.198 4.152 4.350 0.001 0.000 0.193 282 E C 1.638 178.182 176.600 -0.093 0.000 0.988 282 E CA 0.748 57.074 56.400 -0.123 0.000 0.804 282 E CB 0.195 29.829 29.700 -0.110 0.000 0.745 282 E HN 0.226 nan 8.360 nan 0.000 0.458 283 K N 1.312 121.647 120.400 -0.109 0.000 2.057 283 K HA -0.212 4.109 4.320 0.001 0.000 0.207 283 K C 1.934 178.454 176.600 -0.134 0.000 1.049 283 K CA 1.416 57.644 56.287 -0.100 0.000 0.931 283 K CB -0.016 32.427 32.500 -0.095 0.000 0.714 283 K HN 0.156 nan 8.250 nan 0.000 0.440 284 E N -1.292 118.797 120.200 -0.185 0.000 2.122 284 E HA -0.109 4.242 4.350 0.001 0.000 0.190 284 E C -0.240 176.027 176.600 -0.555 0.000 0.977 284 E CA 0.575 56.752 56.400 -0.373 0.000 0.820 284 E CB 0.255 29.699 29.700 -0.426 0.000 0.770 284 E HN 0.175 nan 8.360 nan 0.000 0.462 285 Y N 0.817 121.038 120.300 -0.131 0.000 2.748 285 Y HA 0.357 4.908 4.550 0.001 0.000 0.359 285 Y C -2.401 173.406 175.900 -0.156 0.000 1.030 285 Y CA -3.075 54.931 58.100 -0.155 0.000 1.169 285 Y CB 1.008 39.315 38.460 -0.255 0.000 1.127 285 Y HN 0.020 nan 8.280 nan 0.000 0.644 286 P HA 0.064 nan 4.420 nan 0.000 0.264 286 P C 1.053 178.396 177.300 0.072 0.000 1.183 286 P CA 1.661 64.782 63.100 0.035 0.000 0.763 286 P CB 0.779 32.512 31.700 0.055 0.000 0.807 287 G N 1.149 109.985 108.800 0.059 0.000 2.217 287 G HA2 -0.163 3.798 3.960 0.001 0.000 0.246 287 G HA3 -0.163 3.798 3.960 0.001 0.000 0.246 287 G C 0.500 175.441 174.900 0.067 0.000 0.990 287 G CA 0.196 45.379 45.100 0.138 0.000 0.627 287 G HN 0.843 nan 8.290 nan 0.000 0.522 288 A N -1.525 121.111 122.820 -0.307 0.000 2.951 288 A HA 0.743 5.064 4.320 0.001 0.000 0.239 288 A C 1.088 178.418 177.584 -0.424 0.000 1.623 288 A CA 0.924 52.376 52.037 -0.976 0.000 0.868 288 A CB 0.072 18.062 19.000 -1.684 0.000 1.712 288 A HN 1.657 nan 8.150 nan 0.000 0.558 289 H N -0.854 117.840 119.070 -0.626 0.000 2.826 289 H HA -0.149 4.407 4.556 0.001 0.000 0.306 289 H C -0.307 174.931 175.328 -0.151 0.000 1.235 289 H CA 0.869 56.740 56.048 -0.295 0.000 1.150 289 H CB -1.430 28.217 29.762 -0.191 0.000 1.409 289 H HN 1.097 nan 8.280 nan 0.000 0.420 290 T N -3.475 110.996 114.554 -0.138 0.000 2.865 290 T HA 0.387 4.738 4.350 0.001 0.000 0.294 290 T C 1.184 175.957 174.700 0.121 0.000 1.119 290 T CA -0.197 61.906 62.100 0.006 0.000 1.007 290 T CB 1.772 70.726 68.868 0.144 0.000 1.225 290 T HN 0.155 nan 8.240 nan 0.000 0.515 291 T N -1.561 113.023 114.554 0.051 0.000 3.086 291 T HA 0.346 4.697 4.350 0.001 0.000 0.250 291 T C 0.798 175.478 174.700 -0.032 0.000 1.074 291 T CA 0.414 62.529 62.100 0.026 0.000 0.988 291 T CB -0.733 68.097 68.868 -0.064 0.000 0.988 291 T HN 1.090 nan 8.240 nan 0.000 0.530 292 T N -0.618 113.975 114.554 0.065 0.000 2.887 292 T HA 0.766 5.117 4.350 0.001 0.000 0.292 292 T C -1.055 173.810 174.700 0.276 0.000 1.087 292 T CA -1.045 61.085 62.100 0.050 0.000 1.009 292 T CB 2.177 71.018 68.868 -0.046 0.000 1.203 292 T HN 0.319 nan 8.240 nan 0.000 0.518 293 I N 0.144 120.889 120.570 0.293 0.000 2.656 293 I HA 0.461 4.631 4.170 0.001 0.000 0.292 293 I C -0.821 175.391 176.117 0.158 0.000 1.144 293 I CA -1.038 60.338 61.300 0.127 0.000 1.038 293 I CB 2.022 39.864 38.000 -0.263 0.000 1.244 293 I HN 0.684 nan 8.210 nan 0.000 0.420 294 K N 5.582 126.072 120.400 0.150 0.000 2.414 294 K HA 0.033 4.354 4.320 0.001 0.000 0.272 294 K C 0.438 177.096 176.600 0.096 0.000 0.993 294 K CA 0.166 56.542 56.287 0.147 0.000 0.964 294 K CB 0.591 33.155 32.500 0.106 0.000 0.925 294 K HN 0.650 nan 8.250 nan 0.000 0.487 295 Y N 0.435 120.793 120.300 0.097 0.000 2.274 295 Y HA -0.238 4.313 4.550 0.001 0.000 0.290 295 Y C 2.014 177.964 175.900 0.084 0.000 1.145 295 Y CA 1.629 59.766 58.100 0.061 0.000 1.203 295 Y CB -1.023 37.478 38.460 0.069 0.000 0.984 295 Y HN 0.685 nan 8.280 nan 0.000 0.533 296 T N -2.406 111.771 114.554 -0.628 0.000 2.821 296 T HA -0.155 4.196 4.350 0.001 0.000 0.267 296 T C 1.860 176.587 174.700 0.046 0.000 1.046 296 T CA 1.383 63.293 62.100 -0.317 0.000 1.139 296 T CB -0.875 67.842 68.868 -0.252 0.000 0.871 296 T HN 0.428 nan 8.240 nan 0.000 0.454 297 S N 2.061 117.798 115.700 0.061 0.000 2.368 297 S HA 0.175 4.646 4.470 0.001 0.000 0.224 297 S C 2.667 177.294 174.600 0.045 0.000 1.029 297 S CA 0.796 59.079 58.200 0.138 0.000 0.988 297 S CB -0.807 62.466 63.200 0.123 0.000 0.838 297 S HN 0.749 nan 8.310 nan 0.000 0.462 298 A N 1.701 124.489 122.820 -0.055 0.000 1.908 298 A HA -0.019 4.302 4.320 0.001 0.000 0.218 298 A C 2.093 179.685 177.584 0.013 0.000 1.181 298 A CA 1.184 53.142 52.037 -0.131 0.000 0.627 298 A CB -0.762 18.149 19.000 -0.149 0.000 0.818 298 A HN 0.458 nan 8.150 nan 0.000 0.445 299 L N -0.862 120.401 121.223 0.067 0.000 2.201 299 L HA -0.125 4.215 4.340 0.001 0.000 0.212 299 L C 2.686 179.642 176.870 0.144 0.000 1.105 299 L CA 1.503 56.401 54.840 0.097 0.000 0.775 299 L CB -0.723 41.395 42.059 0.098 0.000 0.913 299 L HN 0.347 nan 8.230 nan 0.000 0.440 300 T N -1.266 113.412 114.554 0.205 0.000 2.737 300 T HA -0.236 4.115 4.350 0.001 0.000 0.265 300 T C 1.697 176.472 174.700 0.124 0.000 1.038 300 T CA 1.311 63.555 62.100 0.240 0.000 1.144 300 T CB -0.343 68.788 68.868 0.438 0.000 0.866 300 T HN 0.301 nan 8.240 nan 0.000 0.434 301 Y N 2.397 122.714 120.300 0.029 0.000 2.128 301 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 301 Y C 2.040 177.941 175.900 0.002 0.000 1.154 301 Y CA 1.661 59.771 58.100 0.017 0.000 1.149 301 Y CB -0.426 37.985 38.460 -0.083 0.000 0.976 301 Y HN 0.133 nan 8.280 nan 0.000 0.505 302 D N 0.078 120.510 120.400 0.053 0.000 2.144 302 D HA -0.172 4.468 4.640 0.001 0.000 0.199 302 D C 2.271 178.495 176.300 -0.127 0.000 0.984 302 D CA 1.382 55.336 54.000 -0.077 0.000 0.834 302 D CB -0.611 40.192 40.800 0.005 0.000 0.955 302 D HN 0.501 nan 8.370 nan 0.000 0.465 303 A N 0.452 123.250 122.820 -0.037 0.000 1.972 303 A HA -0.139 4.181 4.320 0.001 0.000 0.219 303 A C 2.463 179.974 177.584 -0.122 0.000 1.169 303 A CA 1.114 53.147 52.037 -0.006 0.000 0.635 303 A CB -0.592 18.502 19.000 0.157 0.000 0.810 303 A HN 0.165 nan 8.150 nan 0.000 0.446 304 V N -0.171 119.600 119.914 -0.237 0.000 2.427 304 V HA -0.283 3.838 4.120 0.001 0.000 0.248 304 V C 2.657 178.515 176.094 -0.395 0.000 1.051 304 V CA 2.150 64.285 62.300 -0.276 0.000 1.048 304 V CB -0.773 30.866 31.823 -0.307 0.000 0.666 304 V HN 0.765 nan 8.190 nan 0.000 0.456 305 Q N -0.116 119.239 119.800 -0.742 0.000 2.084 305 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 305 Q C 2.285 177.989 176.000 -0.493 0.000 0.978 305 Q CA 2.067 57.192 55.803 -1.130 0.000 0.844 305 Q CB -0.074 27.806 28.738 -1.430 0.000 0.898 305 Q HN 0.509 nan 8.270 nan 0.000 0.426 306 V N 0.892 120.636 119.914 -0.283 0.000 2.295 306 V HA -0.319 3.801 4.120 0.001 0.000 0.246 306 V C 2.372 178.405 176.094 -0.101 0.000 1.049 306 V CA 2.015 64.246 62.300 -0.116 0.000 1.024 306 V CB -0.500 31.334 31.823 0.019 0.000 0.648 306 V HN 0.458 nan 8.190 nan 0.000 0.447 307 M N 0.323 119.886 119.600 -0.062 0.000 2.086 307 M HA -0.161 4.320 4.480 0.001 0.000 0.261 307 M C 2.468 178.844 176.300 0.127 0.000 1.067 307 M CA 2.344 57.671 55.300 0.046 0.000 1.116 307 M CB -0.891 31.817 32.600 0.181 0.000 1.348 307 M HN 0.660 nan 8.290 nan 0.000 0.407 308 T N -1.562 113.021 114.554 0.048 0.000 2.746 308 T HA -0.207 4.144 4.350 0.001 0.000 0.267 308 T C 1.549 176.269 174.700 0.032 0.000 1.039 308 T CA 1.764 63.913 62.100 0.081 0.000 1.142 308 T CB -0.453 68.425 68.868 0.017 0.000 0.866 308 T HN 0.357 nan 8.240 nan 0.000 0.444 309 E N 2.086 122.245 120.200 -0.068 0.000 2.077 309 E HA 0.024 4.375 4.350 0.001 0.000 0.193 309 E C 2.324 178.872 176.600 -0.085 0.000 0.989 309 E CA 1.328 57.683 56.400 -0.075 0.000 0.800 309 E CB -0.862 28.776 29.700 -0.103 0.000 0.746 309 E HN 0.623 nan 8.360 nan 0.000 0.452 310 A N -0.187 122.549 122.820 -0.140 0.000 1.877 310 A HA -0.131 4.190 4.320 0.001 0.000 0.216 310 A C 2.028 179.445 177.584 -0.278 0.000 1.186 310 A CA 1.544 53.427 52.037 -0.256 0.000 0.620 310 A CB -0.968 17.788 19.000 -0.408 0.000 0.822 310 A HN 0.376 nan 8.150 nan 0.000 0.443 311 F N -0.358 119.556 119.950 -0.061 0.000 2.234 311 F HA -0.038 4.490 4.527 0.001 0.000 0.299 311 F C 2.390 178.102 175.800 -0.147 0.000 1.087 311 F CA 1.439 59.389 58.000 -0.083 0.000 1.340 311 F CB -0.363 38.614 39.000 -0.039 0.000 1.031 311 F HN 0.209 nan 8.300 nan 0.000 0.500 312 R N 0.549 121.055 120.500 0.011 0.000 2.096 312 R HA -0.153 4.188 4.340 0.001 0.000 0.235 312 R C 1.923 178.166 176.300 -0.095 0.000 1.127 312 R CA 1.636 57.678 56.100 -0.096 0.000 0.968 312 R CB -0.242 30.020 30.300 -0.062 0.000 0.861 312 R HN 0.158 nan 8.270 nan 0.000 0.440 313 N N 0.738 119.390 118.700 -0.080 0.000 2.188 313 N HA -0.123 4.618 4.740 0.001 0.000 0.184 313 N C 1.820 177.281 175.510 -0.082 0.000 1.018 313 N CA 1.025 54.028 53.050 -0.080 0.000 0.858 313 N CB -0.162 38.275 38.487 -0.083 0.000 0.989 313 N HN 0.259 nan 8.380 nan 0.000 0.426 314 L N 0.832 122.002 121.223 -0.089 0.000 2.046 314 L HA -0.116 4.224 4.340 0.001 0.000 0.208 314 L C 2.452 179.283 176.870 -0.066 0.000 1.077 314 L CA 1.116 55.911 54.840 -0.075 0.000 0.747 314 L CB -0.221 41.802 42.059 -0.059 0.000 0.896 314 L HN 0.135 nan 8.230 nan 0.000 0.432 315 R N 0.114 120.559 120.500 -0.092 0.000 2.073 315 R HA -0.160 4.181 4.340 0.001 0.000 0.234 315 R C 2.319 178.571 176.300 -0.079 0.000 1.134 315 R CA 1.260 57.290 56.100 -0.116 0.000 0.952 315 R CB -0.274 29.867 30.300 -0.264 0.000 0.850 315 R HN 0.323 nan 8.270 nan 0.000 0.433 316 K N 0.808 121.162 120.400 -0.077 0.000 2.103 316 K HA -0.205 4.116 4.320 0.001 0.000 0.207 316 K C 1.956 178.534 176.600 -0.035 0.000 1.048 316 K CA 1.546 57.805 56.287 -0.048 0.000 0.930 316 K CB -0.028 32.446 32.500 -0.044 0.000 0.716 316 K HN 0.269 nan 8.250 nan 0.000 0.444 317 Q N 0.022 119.797 119.800 -0.042 0.000 2.444 317 Q HA 0.095 4.436 4.340 0.001 0.000 0.206 317 Q C -0.408 175.575 176.000 -0.029 0.000 0.948 317 Q CA -0.064 55.717 55.803 -0.036 0.000 0.946 317 Q CB 0.529 29.240 28.738 -0.044 0.000 1.027 317 Q HN 0.101 nan 8.270 nan 0.000 0.513 318 R N 0.112 120.596 120.500 -0.027 0.000 3.651 318 R HA -0.169 4.172 4.340 0.001 0.000 0.292 318 R C -0.780 175.510 176.300 -0.017 0.000 1.161 318 R CA 0.519 56.610 56.100 -0.015 0.000 0.787 318 R CB -2.242 28.055 30.300 -0.006 0.000 1.249 318 R HN 0.244 nan 8.270 nan 0.000 0.476 319 I N 1.807 122.360 120.570 -0.029 0.000 2.308 319 I HA 0.094 4.264 4.170 0.001 0.000 0.293 319 I C 1.289 177.391 176.117 -0.026 0.000 1.078 319 I CA -0.339 60.942 61.300 -0.032 0.000 1.292 319 I CB 0.851 38.820 38.000 -0.051 0.000 1.423 319 I HN 0.067 nan 8.210 nan 0.000 0.493 320 E N 8.034 128.227 120.200 -0.011 0.000 2.344 320 E HA 0.303 4.654 4.350 0.001 0.000 0.270 320 E C -0.685 175.913 176.600 -0.003 0.000 1.021 320 E CA -0.214 56.188 56.400 0.004 0.000 0.887 320 E CB 1.074 30.788 29.700 0.023 0.000 0.997 320 E HN 0.634 nan 8.360 nan 0.000 0.429 329 D N 0.402 120.934 120.400 0.219 0.000 2.414 329 D HA 0.407 5.047 4.640 0.001 0.000 0.232 329 D C 1.344 177.827 176.300 0.306 0.000 1.070 329 D CA -0.453 53.682 54.000 0.226 0.000 0.839 329 D CB 1.038 41.907 40.800 0.116 0.000 1.079 329 D HN -0.092 nan 8.370 nan 0.000 0.521 330 c N 3.285 122.062 118.600 0.297 0.000 2.398 330 c HA -0.102 4.469 4.570 0.001 0.000 0.276 330 c C 2.114 176.259 174.090 0.091 0.000 1.222 330 c CA 0.696 57.127 56.329 0.171 0.000 1.746 330 c CB -0.756 41.888 42.510 0.222 0.000 2.039 330 c HN 0.680 nan 8.230 nan 0.000 0.470 331 L N 0.730 122.010 121.223 0.095 0.000 2.653 331 L HA 0.260 4.601 4.340 0.001 0.000 0.231 331 L C 1.138 178.026 176.870 0.030 0.000 1.153 331 L CA -0.316 54.552 54.840 0.048 0.000 0.933 331 L CB -0.790 41.302 42.059 0.054 0.000 1.175 331 L HN 0.228 nan 8.230 nan 0.000 0.473 332 A N 1.074 123.924 122.820 0.049 0.000 2.540 332 A HA 0.100 4.421 4.320 0.001 0.000 0.239 332 A C 0.141 177.732 177.584 0.011 0.000 1.061 332 A CA 0.269 52.331 52.037 0.041 0.000 0.758 332 A CB -0.011 19.031 19.000 0.071 0.000 0.991 332 A HN 0.335 nan 8.150 nan 0.000 0.502 333 N N 2.331 121.036 118.700 0.008 0.000 2.399 333 N HA 0.557 5.298 4.740 0.001 0.000 0.280 333 N C -2.685 172.825 175.510 0.000 0.000 1.008 333 N CA -1.170 51.877 53.050 -0.005 0.000 0.894 333 N CB 1.220 39.702 38.487 -0.008 0.000 1.273 333 N HN 0.501 nan 8.380 nan 0.000 0.486 334 P HA 0.372 nan 4.420 nan 0.000 0.274 334 P C -0.822 176.469 177.300 -0.015 0.000 1.237 334 P CA -0.649 62.443 63.100 -0.014 0.000 0.793 334 P CB 0.411 32.103 31.700 -0.012 0.000 0.977 335 A N 1.060 123.857 122.820 -0.038 0.000 2.546 335 A HA 0.238 4.559 4.320 0.001 0.000 0.243 335 A C 0.015 177.583 177.584 -0.027 0.000 1.063 335 A CA -0.144 51.863 52.037 -0.050 0.000 0.757 335 A CB -0.357 18.580 19.000 -0.104 0.000 0.991 335 A HN 0.374 nan 8.150 nan 0.000 0.503 336 V N 6.752 126.676 119.914 0.018 0.000 2.259 336 V HA 0.228 4.349 4.120 0.001 0.000 0.267 336 V C -2.084 174.057 176.094 0.079 0.000 1.051 336 V CA -1.205 61.124 62.300 0.049 0.000 0.830 336 V CB 0.571 32.448 31.823 0.089 0.000 1.080 336 V HN 0.812 nan 8.190 nan 0.000 0.467 337 P HA 0.005 nan 4.420 nan 0.000 0.269 337 P C -0.492 176.864 177.300 0.094 0.000 1.215 337 P CA -0.346 62.661 63.100 -0.155 0.000 0.780 337 P CB 0.464 31.745 31.700 -0.698 0.000 0.898 338 W N 3.261 124.571 121.300 0.016 0.000 2.446 338 W HA 0.286 4.946 4.660 0.001 0.000 0.316 338 W C 1.205 177.781 176.519 0.094 0.000 1.376 338 W CA -0.059 57.350 57.345 0.107 0.000 1.300 338 W CB -0.240 29.340 29.460 0.201 0.000 1.351 338 W HN 0.620 nan 8.180 nan 0.000 0.530 339 G N 3.527 112.464 108.800 0.230 0.000 2.442 339 G HA2 -0.296 3.665 3.960 0.001 0.000 0.219 339 G HA3 -0.296 3.665 3.960 0.001 0.000 0.219 339 G C 1.042 175.835 174.900 -0.178 0.000 1.141 339 G CA 0.760 45.881 45.100 0.034 0.000 0.763 339 G HN 0.649 nan 8.290 nan 0.000 0.554 340 Q N 0.217 119.658 119.800 -0.599 0.000 2.403 340 Q HA 0.164 4.505 4.340 0.001 0.000 0.203 340 Q C 2.577 178.065 176.000 -0.854 0.000 0.932 340 Q CA 0.195 55.586 55.803 -0.687 0.000 0.945 340 Q CB 0.252 28.608 28.738 -0.635 0.000 1.045 340 Q HN 0.434 nan 8.270 nan 0.000 0.511 341 G N 0.615 108.940 108.800 -0.791 0.000 2.469 341 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 341 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 341 G C 1.419 176.369 174.900 0.084 0.000 1.150 341 G CA 0.816 45.752 45.100 -0.274 0.000 0.763 341 G HN 0.248 nan 8.290 nan 0.000 0.561 342 V N 0.618 120.601 119.914 0.115 0.000 2.490 342 V HA -0.155 3.966 4.120 0.001 0.000 0.250 342 V C 2.632 178.677 176.094 -0.083 0.000 1.061 342 V CA 2.104 64.437 62.300 0.055 0.000 1.064 342 V CB -0.404 31.445 31.823 0.043 0.000 0.670 342 V HN 0.490 nan 8.190 nan 0.000 0.461 343 E N -0.100 120.022 120.200 -0.130 0.000 2.106 343 E HA -0.151 4.200 4.350 0.001 0.000 0.192 343 E C 2.190 178.690 176.600 -0.167 0.000 0.984 343 E CA 1.287 57.599 56.400 -0.148 0.000 0.806 343 E CB -0.125 29.481 29.700 -0.156 0.000 0.750 343 E HN 0.552 nan 8.360 nan 0.000 0.458 344 I N 1.090 121.551 120.570 -0.182 0.000 2.286 344 I HA -0.229 3.942 4.170 0.001 0.000 0.245 344 I C 2.669 178.692 176.117 -0.157 0.000 1.104 344 I CA 0.961 62.151 61.300 -0.184 0.000 1.397 344 I CB -0.189 37.758 38.000 -0.089 0.000 1.072 344 I HN 0.146 nan 8.210 nan 0.000 0.417 345 E N 1.536 121.683 120.200 -0.088 0.000 2.058 345 E HA -0.310 4.041 4.350 0.001 0.000 0.194 345 E C 2.391 178.862 176.600 -0.214 0.000 0.997 345 E CA 1.430 57.734 56.400 -0.159 0.000 0.801 345 E CB -0.063 29.423 29.700 -0.357 0.000 0.746 345 E HN 0.324 nan 8.360 nan 0.000 0.450 346 R N 0.108 120.491 120.500 -0.196 0.000 2.073 346 R HA -0.138 4.203 4.340 0.001 0.000 0.234 346 R C 2.293 178.502 176.300 -0.153 0.000 1.134 346 R CA 1.395 57.395 56.100 -0.168 0.000 0.952 346 R CB -0.359 29.856 30.300 -0.141 0.000 0.850 346 R HN 0.206 nan 8.270 nan 0.000 0.433 347 A N 1.165 123.882 122.820 -0.172 0.000 1.902 347 A HA -0.131 4.189 4.320 0.001 0.000 0.217 347 A C 2.223 179.697 177.584 -0.182 0.000 1.181 347 A CA 1.265 53.195 52.037 -0.178 0.000 0.623 347 A CB -0.526 18.337 19.000 -0.229 0.000 0.818 347 A HN 0.357 nan 8.150 nan 0.000 0.443 348 L N -0.815 120.274 121.223 -0.222 0.000 2.017 348 L HA -0.192 4.149 4.340 0.001 0.000 0.208 348 L C 2.446 179.198 176.870 -0.197 0.000 1.073 348 L CA 1.782 56.486 54.840 -0.228 0.000 0.745 348 L CB -0.348 41.556 42.059 -0.258 0.000 0.894 348 L HN 0.310 nan 8.230 nan 0.000 0.432 349 K N -0.477 119.810 120.400 -0.188 0.000 2.365 349 K HA -0.113 4.208 4.320 0.001 0.000 0.199 349 K C 1.839 178.477 176.600 0.062 0.000 1.045 349 K CA 0.671 56.898 56.287 -0.099 0.000 0.962 349 K CB 0.043 32.473 32.500 -0.117 0.000 0.759 349 K HN 0.403 nan 8.250 nan 0.000 0.469 350 Q N 0.409 120.209 119.800 0.001 0.000 2.392 350 Q HA 0.066 4.407 4.340 0.001 0.000 0.203 350 Q C -0.161 175.858 176.000 0.031 0.000 0.917 350 Q CA -0.104 55.705 55.803 0.011 0.000 0.939 350 Q CB 0.670 29.387 28.738 -0.035 0.000 1.063 350 Q HN 0.002 nan 8.270 nan 0.000 0.516 351 V N 2.314 122.267 119.914 0.065 0.000 2.585 351 V HA -0.060 4.061 4.120 0.001 0.000 0.296 351 V C 0.020 176.148 176.094 0.057 0.000 1.035 351 V CA 0.751 63.083 62.300 0.053 0.000 1.084 351 V CB 0.845 32.708 31.823 0.066 0.000 0.953 351 V HN 0.265 nan 8.190 nan 0.000 0.483 352 Q N 4.086 123.884 119.800 -0.004 0.000 2.337 352 Q HA 0.662 5.003 4.340 0.001 0.000 0.264 352 Q C -1.056 174.917 176.000 -0.044 0.000 1.007 352 Q CA -0.457 55.325 55.803 -0.035 0.000 0.727 352 Q CB 2.349 31.067 28.738 -0.034 0.000 1.256 352 Q HN 0.717 nan 8.270 nan 0.000 0.467 353 V N -1.469 118.409 119.914 -0.060 0.000 3.188 353 V HA 0.584 4.704 4.120 0.001 0.000 0.305 353 V C -0.928 175.132 176.094 -0.056 0.000 1.232 353 V CA -1.145 61.122 62.300 -0.056 0.000 1.043 353 V CB 2.564 34.341 31.823 -0.077 0.000 1.068 353 V HN 0.491 nan 8.190 nan 0.000 0.439 354 E N 1.034 121.215 120.200 -0.032 0.000 2.266 354 E HA 0.735 5.086 4.350 0.001 0.000 0.277 354 E C 0.076 176.673 176.600 -0.005 0.000 1.018 354 E CA 0.204 56.591 56.400 -0.022 0.000 0.840 354 E CB 1.932 31.629 29.700 -0.006 0.000 1.082 354 E HN 1.176 nan 8.360 nan 0.000 0.395 355 G N 0.687 109.481 108.800 -0.009 0.000 2.975 355 G HA2 0.335 4.295 3.960 0.001 0.000 0.291 355 G HA3 0.335 4.295 3.960 0.001 0.000 0.291 355 G C 0.613 175.512 174.900 -0.003 0.000 1.334 355 G CA -0.695 44.417 45.100 0.020 0.000 0.843 355 G HN 0.430 nan 8.290 nan 0.000 0.548 356 L N 0.460 121.672 121.223 -0.020 0.000 2.131 356 L HA -0.036 4.305 4.340 0.001 0.000 0.210 356 L C 2.515 179.316 176.870 -0.115 0.000 1.092 356 L CA 1.777 56.534 54.840 -0.139 0.000 0.759 356 L CB -0.218 41.652 42.059 -0.314 0.000 0.903 356 L HN 0.529 nan 8.230 nan 0.000 0.435 357 S N -0.874 114.789 115.700 -0.062 0.000 2.622 357 S HA 0.439 4.909 4.470 0.001 0.000 0.236 357 S C 0.910 175.493 174.600 -0.028 0.000 0.956 357 S CA -0.030 58.146 58.200 -0.040 0.000 0.971 357 S CB 0.010 63.201 63.200 -0.015 0.000 0.782 357 S HN 0.579 nan 8.310 nan 0.000 0.468 358 G N 2.173 110.951 108.800 -0.036 0.000 2.499 358 G HA2 -0.275 3.685 3.960 0.001 0.000 0.232 358 G HA3 -0.275 3.685 3.960 0.001 0.000 0.232 358 G C -0.448 174.433 174.900 -0.031 0.000 1.251 358 G CA -0.282 44.801 45.100 -0.027 0.000 0.917 358 G HN 0.713 nan 8.290 nan 0.000 0.580 359 N N 0.260 118.944 118.700 -0.027 0.000 2.475 359 N HA 0.464 5.205 4.740 0.001 0.000 0.267 359 N C -0.289 175.178 175.510 -0.072 0.000 1.169 359 N CA -0.003 53.019 53.050 -0.046 0.000 0.947 359 N CB 0.164 38.624 38.487 -0.045 0.000 1.061 359 N HN 0.577 nan 8.380 nan 0.000 0.466 360 I N 2.797 123.292 120.570 -0.125 0.000 2.362 360 I HA 0.381 4.551 4.170 0.001 0.000 0.289 360 I C 0.097 176.017 176.117 -0.329 0.000 0.994 360 I CA -0.325 60.824 61.300 -0.251 0.000 1.158 360 I CB 1.317 39.191 38.000 -0.211 0.000 1.315 360 I HN 0.455 nan 8.210 nan 0.000 0.451 361 K N 5.676 125.773 120.400 -0.506 0.000 2.546 361 K HA 0.635 4.956 4.320 0.001 0.000 0.264 361 K C -1.933 174.336 176.600 -0.553 0.000 0.937 361 K CA -0.562 55.495 56.287 -0.383 0.000 0.833 361 K CB 1.593 33.996 32.500 -0.161 0.000 1.378 361 K HN 0.275 nan 8.250 nan 0.000 0.432 362 F N 1.706 121.661 119.950 0.008 0.000 2.546 362 F HA 0.273 4.801 4.527 0.001 0.000 0.320 362 F C 0.399 176.200 175.800 0.001 0.000 1.076 362 F CA -0.598 57.410 58.000 0.013 0.000 0.928 362 F CB 1.438 40.435 39.000 -0.006 0.000 1.189 362 F HN 0.622 nan 8.300 nan 0.000 0.465 363 D N 0.134 120.654 120.400 0.199 0.000 2.478 363 D HA 0.065 4.706 4.640 0.001 0.000 0.269 363 D C 0.678 177.013 176.300 0.059 0.000 1.232 363 D CA -0.397 53.660 54.000 0.096 0.000 1.059 363 D CB 0.417 41.257 40.800 0.066 0.000 1.104 363 D HN 0.579 nan 8.370 nan 0.000 0.566 364 Q N -1.017 118.782 119.800 -0.002 0.000 2.436 364 Q HA -0.122 4.218 4.340 0.001 0.000 0.209 364 Q C 0.448 176.391 176.000 -0.094 0.000 0.965 364 Q CA 0.630 56.401 55.803 -0.053 0.000 0.910 364 Q CB -0.078 28.620 28.738 -0.067 0.000 0.980 364 Q HN 0.445 nan 8.270 nan 0.000 0.491 365 N N -0.734 117.916 118.700 -0.083 0.000 2.268 365 N HA 0.067 4.808 4.740 0.001 0.000 0.204 365 N C 0.253 175.701 175.510 -0.103 0.000 1.124 365 N CA 0.780 53.726 53.050 -0.172 0.000 0.838 365 N CB 0.379 38.724 38.487 -0.236 0.000 0.994 365 N HN 0.313 nan 8.380 nan 0.000 0.489 366 G N 0.459 109.260 108.800 0.002 0.000 2.143 366 G HA2 -0.252 3.708 3.960 0.001 0.000 0.248 366 G HA3 -0.252 3.708 3.960 0.001 0.000 0.248 366 G C -0.352 174.706 174.900 0.263 0.000 0.991 366 G CA 0.116 45.247 45.100 0.053 0.000 0.689 366 G HN 0.189 nan 8.290 nan 0.000 0.522 367 K N 0.437 121.006 120.400 0.281 0.000 2.130 367 K HA 0.443 4.764 4.320 0.001 0.000 0.268 367 K C 0.824 177.616 176.600 0.320 0.000 0.983 367 K CA -0.888 55.578 56.287 0.298 0.000 0.893 367 K CB 0.852 33.473 32.500 0.203 0.000 1.066 367 K HN 0.178 nan 8.250 nan 0.000 0.450 368 R N 2.539 123.174 120.500 0.225 0.000 2.522 368 R HA 0.181 4.522 4.340 0.001 0.000 0.284 368 R C 0.653 177.106 176.300 0.255 0.000 1.032 368 R CA 0.092 56.222 56.100 0.050 0.000 1.049 368 R CB -0.399 29.831 30.300 -0.117 0.000 0.956 368 R HN 0.694 nan 8.270 nan 0.000 0.422 369 I N -1.514 119.164 120.570 0.181 0.000 3.042 369 I HA 0.349 4.519 4.170 0.001 0.000 0.310 369 I C -0.238 175.920 176.117 0.068 0.000 1.117 369 I CA -1.188 60.215 61.300 0.171 0.000 1.003 369 I CB 1.965 40.003 38.000 0.062 0.000 1.228 369 I HN 0.567 nan 8.210 nan 0.000 0.443 370 N N 0.771 119.416 118.700 -0.091 0.000 2.721 370 N HA -0.267 4.474 4.740 0.001 0.000 0.249 370 N C -1.235 174.227 175.510 -0.080 0.000 1.072 370 N CA 1.112 54.081 53.050 -0.135 0.000 0.710 370 N CB -1.473 36.960 38.487 -0.089 0.000 0.993 370 N HN 0.723 nan 8.380 nan 0.000 0.547 371 Y N -2.369 117.927 120.300 -0.007 0.000 2.361 371 Y HA 0.705 5.256 4.550 0.001 0.000 0.332 371 Y C 0.312 176.259 175.900 0.078 0.000 1.101 371 Y CA -1.056 57.051 58.100 0.011 0.000 1.137 371 Y CB 1.112 39.584 38.460 0.020 0.000 1.207 371 Y HN -0.157 nan 8.280 nan 0.000 0.463 372 T N 5.311 119.971 114.554 0.175 0.000 2.829 372 T HA 0.539 4.890 4.350 0.001 0.000 0.282 372 T C -0.341 174.528 174.700 0.281 0.000 0.990 372 T CA -0.483 61.717 62.100 0.167 0.000 1.028 372 T CB 0.505 69.374 68.868 0.000 0.000 0.951 372 T HN 0.593 nan 8.240 nan 0.000 0.460 373 I N 3.660 124.457 120.570 0.380 0.000 2.378 373 I HA 0.307 4.478 4.170 0.001 0.000 0.291 373 I C -0.061 176.229 176.117 0.287 0.000 0.992 373 I CA -1.024 60.467 61.300 0.319 0.000 1.154 373 I CB 1.395 39.597 38.000 0.337 0.000 1.315 373 I HN 0.449 nan 8.210 nan 0.000 0.448 374 N N 6.554 125.369 118.700 0.190 0.000 2.520 374 N HA 0.323 5.063 4.740 0.001 0.000 0.273 374 N C -0.544 175.012 175.510 0.077 0.000 1.155 374 N CA -0.217 52.919 53.050 0.144 0.000 0.967 374 N CB 1.249 39.787 38.487 0.086 0.000 1.092 374 N HN 0.334 nan 8.380 nan 0.000 0.457 375 I N 3.286 123.852 120.570 -0.006 0.000 2.321 375 I HA 0.275 4.446 4.170 0.001 0.000 0.291 375 I C 0.425 176.388 176.117 -0.257 0.000 0.998 375 I CA -0.383 60.796 61.300 -0.201 0.000 1.227 375 I CB 0.679 38.532 38.000 -0.246 0.000 1.368 375 I HN 0.246 nan 8.210 nan 0.000 0.466 376 M N 5.200 124.531 119.600 -0.447 0.000 2.649 376 M HA 0.552 5.033 4.480 0.001 0.000 0.294 376 M C -0.044 176.007 176.300 -0.414 0.000 1.206 376 M CA -0.565 54.465 55.300 -0.451 0.000 0.928 376 M CB 1.345 33.495 32.600 -0.750 0.000 1.571 376 M HN 0.422 nan 8.290 nan 0.000 0.501 377 E N 0.497 120.568 120.200 -0.215 0.000 2.392 377 E HA 0.423 4.773 4.350 0.001 0.000 0.279 377 E C -1.820 174.827 176.600 0.078 0.000 0.964 377 E CA -0.903 55.466 56.400 -0.052 0.000 0.777 377 E CB 3.381 33.095 29.700 0.023 0.000 1.249 377 E HN 0.426 nan 8.360 nan 0.000 0.449 378 L N 2.346 123.639 121.223 0.115 0.000 2.326 378 L HA 0.436 4.777 4.340 0.001 0.000 0.278 378 L C -0.568 176.332 176.870 0.050 0.000 1.092 378 L CA 0.487 55.411 54.840 0.140 0.000 0.810 378 L CB 0.588 42.733 42.059 0.144 0.000 1.153 378 L HN 0.468 nan 8.230 nan 0.000 0.439 379 K N 1.312 121.728 120.400 0.027 0.000 2.482 379 K HA 0.326 4.647 4.320 0.001 0.000 0.257 379 K C 0.905 177.448 176.600 -0.094 0.000 0.969 379 K CA 0.111 56.384 56.287 -0.024 0.000 0.842 379 K CB 1.862 34.357 32.500 -0.008 0.000 1.359 379 K HN 0.752 nan 8.250 nan 0.000 0.441 380 T N -0.240 114.230 114.554 -0.140 0.000 2.685 380 T HA -0.160 4.190 4.350 0.001 0.000 0.268 380 T C 1.112 175.588 174.700 -0.373 0.000 1.034 380 T CA 1.582 63.495 62.100 -0.311 0.000 1.149 380 T CB -0.294 68.418 68.868 -0.260 0.000 0.860 380 T HN 0.527 nan 8.240 nan 0.000 0.449 381 N N 1.820 120.403 118.700 -0.194 0.000 2.412 381 N HA 0.377 5.117 4.740 0.001 0.000 0.184 381 N C 0.994 176.456 175.510 -0.080 0.000 1.101 381 N CA 0.820 53.789 53.050 -0.135 0.000 0.881 381 N CB 0.801 39.248 38.487 -0.066 0.000 0.969 381 N HN 0.825 nan 8.380 nan 0.000 0.459 382 G N 0.116 108.879 108.800 -0.061 0.000 2.340 382 G HA2 0.024 3.985 3.960 0.001 0.000 0.282 382 G HA3 0.024 3.985 3.960 0.001 0.000 0.282 382 G C -3.255 171.675 174.900 0.050 0.000 1.312 382 G CA -0.894 44.200 45.100 -0.010 0.000 0.942 382 G HN -0.114 nan 8.290 nan 0.000 0.495 383 P HA 0.653 nan 4.420 nan 0.000 0.284 383 P C -0.922 176.464 177.300 0.144 0.000 1.258 383 P CA -0.307 62.920 63.100 0.212 0.000 0.824 383 P CB 1.484 33.393 31.700 0.347 0.000 1.038 384 R N 0.355 120.925 120.500 0.117 0.000 2.604 384 R HA 0.325 4.666 4.340 0.001 0.000 0.270 384 R C -0.405 175.917 176.300 0.036 0.000 1.052 384 R CA -0.984 55.160 56.100 0.073 0.000 0.902 384 R CB 2.370 32.702 30.300 0.052 0.000 1.233 384 R HN 0.395 nan 8.270 nan 0.000 0.455 385 K N 3.911 124.335 120.400 0.040 0.000 2.315 385 K HA 0.111 4.432 4.320 0.001 0.000 0.291 385 K C 0.956 177.558 176.600 0.004 0.000 1.074 385 K CA -0.045 56.252 56.287 0.016 0.000 0.936 385 K CB 0.319 32.847 32.500 0.048 0.000 1.049 385 K HN 0.695 nan 8.250 nan 0.000 0.471 386 I N 0.709 121.255 120.570 -0.040 0.000 3.578 386 I HA 0.313 4.484 4.170 0.001 0.000 0.295 386 I C 0.650 176.714 176.117 -0.088 0.000 1.280 386 I CA -0.073 61.198 61.300 -0.048 0.000 1.347 386 I CB 0.310 38.278 38.000 -0.055 0.000 1.051 386 I HN 0.672 nan 8.210 nan 0.000 0.460 387 G N 0.554 109.308 108.800 -0.077 0.000 2.325 387 G HA2 0.394 4.355 3.960 0.001 0.000 0.295 387 G HA3 0.394 4.355 3.960 0.001 0.000 0.295 387 G C -1.871 173.045 174.900 0.026 0.000 1.274 387 G CA -0.247 44.792 45.100 -0.102 0.000 0.857 387 G HN 0.387 nan 8.290 nan 0.000 0.499 388 Y N -3.078 117.188 120.300 -0.057 0.000 2.655 388 Y HA 0.822 5.372 4.550 0.002 0.000 0.336 388 Y C -1.524 174.425 175.900 0.081 0.000 1.154 388 Y CA -2.204 55.908 58.100 0.020 0.000 1.055 388 Y CB 1.584 40.053 38.460 0.014 0.000 1.295 388 Y HN 0.865 nan 8.280 nan 0.000 0.465 389 W N 2.390 123.772 121.300 0.137 0.000 2.883 389 W HA 0.743 5.403 4.660 0.001 0.000 0.335 389 W C -1.342 175.215 176.519 0.064 0.000 1.083 389 W CA -0.563 56.803 57.345 0.035 0.000 1.233 389 W CB 2.257 31.731 29.460 0.023 0.000 1.412 389 W HN 0.882 nan 8.180 nan 0.000 0.490 390 S N 2.157 117.491 115.700 -0.610 0.000 2.632 390 S HA 0.390 4.861 4.470 0.001 0.000 0.289 390 S C 0.313 173.973 174.600 -1.567 0.000 1.115 390 S CA -0.742 57.002 58.200 -0.760 0.000 0.889 390 S CB 2.092 65.075 63.200 -0.363 0.000 1.116 390 S HN 0.677 nan 8.310 nan 0.000 0.486 391 E N 0.558 120.110 120.200 -1.080 0.000 2.077 391 E HA -0.148 4.202 4.350 0.001 0.000 0.193 391 E C 2.046 178.309 176.600 -0.562 0.000 0.989 391 E CA 1.538 57.467 56.400 -0.785 0.000 0.800 391 E CB -0.716 28.788 29.700 -0.327 0.000 0.746 391 E HN 0.610 nan 8.360 nan 0.000 0.452 392 V N 0.077 119.728 119.914 -0.439 0.000 2.358 392 V HA -0.162 3.959 4.120 0.001 0.000 0.246 392 V C 1.267 177.181 176.094 -0.299 0.000 1.047 392 V CA 1.967 64.093 62.300 -0.289 0.000 1.035 392 V CB -0.264 31.434 31.823 -0.209 0.000 0.658 392 V HN 0.002 nan 8.190 nan 0.000 0.452 393 D N -1.455 118.716 120.400 -0.382 0.000 2.379 393 D HA 0.181 4.822 4.640 0.001 0.000 0.208 393 D C 0.957 177.017 176.300 -0.400 0.000 1.065 393 D CA 0.050 53.863 54.000 -0.311 0.000 0.848 393 D CB 0.334 41.001 40.800 -0.222 0.000 0.949 393 D HN 0.357 nan 8.370 nan 0.000 0.509 394 K N -0.062 119.925 120.400 -0.690 0.000 1.939 394 K HA -0.280 4.041 4.320 0.001 0.000 0.165 394 K C 0.471 176.742 176.600 -0.548 0.000 1.508 394 K CA 0.742 56.561 56.287 -0.780 0.000 0.525 394 K CB -1.563 30.814 32.500 -0.204 0.000 0.615 394 K HN 0.271 nan 8.250 nan 0.000 0.888 395 M N 1.777 121.284 119.600 -0.155 0.000 2.146 395 M HA 0.313 4.793 4.480 0.001 0.000 0.357 395 M C -0.911 175.207 176.300 -0.302 0.000 1.261 395 M CA -0.400 54.816 55.300 -0.140 0.000 1.106 395 M CB 0.922 33.480 32.600 -0.070 0.000 1.612 395 M HN 0.232 nan 8.290 nan 0.000 0.470 396 V N 6.077 125.681 119.914 -0.516 0.000 2.444 396 V HA 0.393 4.514 4.120 0.001 0.000 0.294 396 V C -0.470 175.310 176.094 -0.524 0.000 1.022 396 V CA -0.898 61.053 62.300 -0.582 0.000 0.850 396 V CB 1.661 32.927 31.823 -0.928 0.000 0.992 396 V HN 0.667 nan 8.190 nan 0.000 0.426 397 V N 4.248 123.983 119.914 -0.299 0.000 2.498 397 V HA 0.276 4.397 4.120 0.001 0.000 0.279 397 V C 0.886 176.911 176.094 -0.115 0.000 1.048 397 V CA 0.016 62.195 62.300 -0.202 0.000 0.967 397 V CB 1.385 33.161 31.823 -0.079 0.000 0.988 397 V HN 0.968 nan 8.190 nan 0.000 0.473 398 T N 0.000 114.515 114.554 -0.065 0.000 3.816 398 T HA 0.000 4.351 4.350 0.001 0.000 0.228 398 T CA 0.000 62.105 62.100 0.009 0.000 1.349 398 T CB 0.000 68.893 68.868 0.042 0.000 0.612 398 T HN 0.000 nan 8.240 nan 0.000 0.658