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 3hsy_1_B DATA FIRST_RESID 4 DATA SEQUENCE NSIQIGGLFP RGADQEYSAF RVGMVQFSTS EFRLTPHIDN LEVANSFAVT DATA SEQUENCE NAFcSQFSRG VYAIFGFYDK KSVNTITSFC GTLHVSFITP SFPTDGTHPF DATA SEQUENCE VIQMRPDLKG ALLSLIEYYQ WDKFAYLYDS DRGLSTLQAV LDSAAEKKWQ DATA SEQUENCE VTAINVGNIN NDKKDETYRS LFQDLELKKE RRVILDCERD KVNDIVDQVI DATA SEQUENCE TIGKHVKGYH YIIANLGFTD GDLLKIQFGG ANVSGFQIVD YDDSLVSKFI DATA SEQUENCE ERWSTLEEKE YPGAHTATIK YTSALTYDAV QVMTEAFRNL RKQRIEISRR DATA SEQUENCE GNAGDcLANP AVPWGQGVEI ERALKQVQVE GLSGNIKFDQ NGKRINYTIN DATA SEQUENCE IMELKTNGPR KIGYWSEVDK MVVTLT 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.502 175.510 -0.013 0.000 1.280 4 N CA 0.000 53.099 53.050 0.082 0.000 0.885 4 N CB 0.000 38.565 38.487 0.131 0.000 1.341 5 S N -0.032 115.629 115.700 -0.065 0.000 2.570 5 S HA 0.735 5.214 4.470 0.014 0.000 0.286 5 S C -1.172 173.340 174.600 -0.146 0.000 1.099 5 S CA -0.834 57.234 58.200 -0.220 0.000 0.913 5 S CB 1.355 64.458 63.200 -0.161 0.000 1.085 5 S HN 0.559 nan 8.310 nan 0.000 0.480 6 I N 2.300 122.737 120.570 -0.221 0.000 2.498 6 I HA 0.351 4.530 4.170 0.014 0.000 0.290 6 I C -0.512 175.566 176.117 -0.066 0.000 1.032 6 I CA -0.554 60.623 61.300 -0.204 0.000 1.073 6 I CB 2.102 39.924 38.000 -0.297 0.000 1.251 6 I HN 0.742 nan 8.210 nan 0.000 0.426 7 Q N 6.422 126.259 119.800 0.061 0.000 2.286 7 Q HA 0.531 4.880 4.340 0.014 0.000 0.257 7 Q C -0.304 175.841 176.000 0.240 0.000 0.941 7 Q CA -0.184 55.728 55.803 0.182 0.000 0.912 7 Q CB 2.054 30.967 28.738 0.291 0.000 1.192 7 Q HN 0.666 nan 8.270 nan 0.000 0.410 8 I N -2.421 118.299 120.570 0.249 0.000 2.934 8 I HA 0.829 5.007 4.170 0.014 0.000 0.306 8 I C 0.031 176.330 176.117 0.303 0.000 1.110 8 I CA -1.354 60.121 61.300 0.292 0.000 1.019 8 I CB 2.306 40.505 38.000 0.333 0.000 1.227 8 I HN 0.430 nan 8.210 nan 0.000 0.434 9 G N 1.100 110.054 108.800 0.256 0.000 2.412 9 G HA2 0.647 4.615 3.960 0.014 0.000 0.318 9 G HA3 0.647 4.615 3.960 0.014 0.000 0.318 9 G C -0.594 174.444 174.900 0.230 0.000 1.146 9 G CA -0.822 44.411 45.100 0.221 0.000 0.882 9 G HN 1.083 nan 8.290 nan 0.000 0.501 10 G N 0.321 109.253 108.800 0.221 0.000 2.760 10 G HA2 0.513 4.481 3.960 0.014 0.000 0.285 10 G HA3 0.513 4.481 3.960 0.014 0.000 0.285 10 G C -0.737 174.306 174.900 0.239 0.000 1.496 10 G CA -0.536 44.700 45.100 0.227 0.000 1.026 10 G HN 0.564 nan 8.290 nan 0.000 0.536 11 L N 2.604 123.868 121.223 0.067 0.000 2.295 11 L HA 0.509 4.857 4.340 0.014 0.000 0.281 11 L C -0.967 175.918 176.870 0.025 0.000 1.018 11 L CA -0.613 54.290 54.840 0.105 0.000 0.841 11 L CB 1.057 43.193 42.059 0.129 0.000 1.218 11 L HN 0.342 nan 8.230 nan 0.000 0.424 12 F N 3.840 123.836 119.950 0.076 0.000 2.458 12 F HA 0.524 5.059 4.527 0.014 0.000 0.336 12 F C -2.048 173.691 175.800 -0.102 0.000 1.114 12 F CA -2.406 55.596 58.000 0.003 0.000 0.987 12 F CB 1.645 40.597 39.000 -0.080 0.000 1.130 12 F HN 0.250 nan 8.300 nan 0.000 0.458 13 P HA 0.227 nan 4.420 nan 0.000 0.274 13 P C -0.815 176.453 177.300 -0.052 0.000 1.237 13 P CA -0.637 62.406 63.100 -0.094 0.000 0.793 13 P CB 0.569 32.141 31.700 -0.213 0.000 0.977 14 R N 1.194 121.679 120.500 -0.024 0.000 2.522 14 R HA 0.350 4.698 4.340 0.014 0.000 0.284 14 R C 1.294 177.581 176.300 -0.023 0.000 1.032 14 R CA 0.969 57.060 56.100 -0.014 0.000 1.049 14 R CB -0.789 29.509 30.300 -0.003 0.000 0.956 14 R HN 0.892 nan 8.270 nan 0.000 0.422 15 G N 1.186 109.982 108.800 -0.007 0.000 2.175 15 G HA2 -0.309 3.659 3.960 0.014 0.000 0.244 15 G HA3 -0.309 3.659 3.960 0.014 0.000 0.244 15 G C 0.359 175.262 174.900 0.004 0.000 0.982 15 G CA -0.023 45.079 45.100 0.003 0.000 0.641 15 G HN 0.763 nan 8.290 nan 0.000 0.527 16 A N 0.378 123.192 122.820 -0.009 0.000 3.258 16 A HA 0.561 4.889 4.320 0.014 0.000 0.275 16 A C 1.376 179.052 177.584 0.154 0.000 1.452 16 A CA 0.867 52.914 52.037 0.016 0.000 1.120 16 A CB -0.099 18.808 19.000 -0.156 0.000 1.107 16 A HN 0.214 nan 8.150 nan 0.000 0.651 17 D N -0.074 120.407 120.400 0.134 0.000 2.097 17 D HA -0.193 4.455 4.640 0.014 0.000 0.197 17 D C 1.854 178.304 176.300 0.251 0.000 0.984 17 D CA 1.474 55.577 54.000 0.171 0.000 0.826 17 D CB -0.041 40.832 40.800 0.123 0.000 0.973 17 D HN 0.712 nan 8.370 nan 0.000 0.460 18 Q N 0.299 120.256 119.800 0.261 0.000 2.119 18 Q HA -0.171 4.178 4.340 0.014 0.000 0.201 18 Q C 1.618 177.871 176.000 0.423 0.000 0.972 18 Q CA 1.140 57.164 55.803 0.369 0.000 0.847 18 Q CB 0.180 29.133 28.738 0.359 0.000 0.903 18 Q HN 0.144 nan 8.270 nan 0.000 0.433 19 E N -0.407 120.029 120.200 0.392 0.000 2.077 19 E HA -0.198 4.160 4.350 0.014 0.000 0.193 19 E C 1.492 178.479 176.600 0.645 0.000 0.989 19 E CA 1.178 57.895 56.400 0.528 0.000 0.800 19 E CB -0.341 29.733 29.700 0.625 0.000 0.746 19 E HN 0.398 nan 8.360 nan 0.000 0.452 20 Y N 1.108 121.597 120.300 0.315 0.000 2.181 20 Y HA -0.186 4.373 4.550 0.015 0.000 0.288 20 Y C 2.214 178.238 175.900 0.206 0.000 1.146 20 Y CA 1.360 59.434 58.100 -0.044 0.000 1.164 20 Y CB -0.378 37.825 38.460 -0.429 0.000 0.982 20 Y HN -0.060 nan 8.280 nan 0.000 0.515 21 S N 0.188 116.005 115.700 0.195 0.000 2.368 21 S HA -0.204 4.275 4.470 0.014 0.000 0.225 21 S C 2.298 177.161 174.600 0.437 0.000 1.030 21 S CA 1.121 59.469 58.200 0.247 0.000 0.999 21 S CB -0.792 62.615 63.200 0.345 0.000 0.844 21 S HN 0.610 nan 8.310 nan 0.000 0.459 22 A N 0.724 123.879 122.820 0.558 0.000 1.933 22 A HA -0.047 4.281 4.320 0.014 0.000 0.218 22 A C 1.876 179.724 177.584 0.440 0.000 1.175 22 A CA 1.236 53.578 52.037 0.510 0.000 0.628 22 A CB -0.798 18.378 19.000 0.294 0.000 0.814 22 A HN 0.495 nan 8.150 nan 0.000 0.444 23 F N 0.670 120.747 119.950 0.211 0.000 2.102 23 F HA -0.179 4.358 4.527 0.015 0.000 0.298 23 F C 2.432 178.244 175.800 0.021 0.000 1.105 23 F CA 2.010 60.069 58.000 0.097 0.000 1.239 23 F CB -0.192 38.927 39.000 0.200 0.000 0.991 23 F HN 0.113 nan 8.300 nan 0.000 0.474 24 R N -0.334 120.190 120.500 0.040 0.000 2.081 24 R HA -0.136 4.212 4.340 0.014 0.000 0.235 24 R C 2.123 178.440 176.300 0.028 0.000 1.131 24 R CA 1.629 57.694 56.100 -0.058 0.000 0.960 24 R CB -0.849 29.367 30.300 -0.140 0.000 0.856 24 R HN 0.244 nan 8.270 nan 0.000 0.436 25 V N 0.270 120.283 119.914 0.164 0.000 2.407 25 V HA -0.164 3.965 4.120 0.014 0.000 0.248 25 V C 2.374 178.582 176.094 0.191 0.000 1.055 25 V CA 2.100 64.520 62.300 0.200 0.000 1.049 25 V CB -0.889 31.143 31.823 0.348 0.000 0.662 25 V HN 0.563 nan 8.190 nan 0.000 0.455 26 G N -0.520 108.413 108.800 0.222 0.000 2.418 26 G HA2 -0.251 3.717 3.960 0.014 0.000 0.217 26 G HA3 -0.251 3.717 3.960 0.014 0.000 0.217 26 G C 1.540 176.374 174.900 -0.110 0.000 1.158 26 G CA 0.963 46.041 45.100 -0.037 0.000 0.771 26 G HN 0.317 nan 8.290 nan 0.000 0.545 27 M N 0.380 119.861 119.600 -0.198 0.000 2.149 27 M HA -0.046 4.442 4.480 0.014 0.000 0.261 27 M C 2.726 178.954 176.300 -0.119 0.000 1.064 27 M CA 0.851 56.030 55.300 -0.203 0.000 1.102 27 M CB -0.901 31.542 32.600 -0.262 0.000 1.369 27 M HN 0.145 nan 8.290 nan 0.000 0.408 28 V N -0.083 119.773 119.914 -0.097 0.000 2.323 28 V HA -0.248 3.880 4.120 0.014 0.000 0.244 28 V C 2.428 178.438 176.094 -0.139 0.000 1.041 28 V CA 1.823 64.072 62.300 -0.085 0.000 1.025 28 V CB -0.847 30.945 31.823 -0.051 0.000 0.656 28 V HN 0.379 nan 8.190 nan 0.000 0.451 29 Q N 0.225 119.885 119.800 -0.234 0.000 2.096 29 Q HA -0.182 4.167 4.340 0.014 0.000 0.204 29 Q C 1.617 177.305 176.000 -0.519 0.000 0.982 29 Q CA 2.248 57.780 55.803 -0.452 0.000 0.850 29 Q CB -0.308 27.984 28.738 -0.744 0.000 0.901 29 Q HN 0.619 nan 8.270 nan 0.000 0.422 30 F N -0.067 119.822 119.950 -0.102 0.000 2.727 30 F HA 0.290 4.825 4.527 0.014 0.000 0.302 30 F C 0.864 176.629 175.800 -0.060 0.000 1.097 30 F CA 0.074 58.014 58.000 -0.100 0.000 1.330 30 F CB -0.212 38.685 39.000 -0.171 0.000 1.084 30 F HN -0.048 nan 8.300 nan 0.000 0.578 31 S N 0.147 115.868 115.700 0.035 0.000 2.585 31 S HA 0.522 5.000 4.470 0.014 0.000 0.273 31 S C 0.228 174.844 174.600 0.027 0.000 1.339 31 S CA -0.055 58.148 58.200 0.005 0.000 1.028 31 S CB 1.256 64.423 63.200 -0.056 0.000 0.906 31 S HN 0.255 nan 8.310 nan 0.000 0.528 32 T N -1.983 112.596 114.554 0.041 0.000 2.838 32 T HA 0.515 4.874 4.350 0.014 0.000 0.292 32 T C 1.047 175.764 174.700 0.029 0.000 1.113 32 T CA -0.219 61.909 62.100 0.045 0.000 1.008 32 T CB 0.934 69.852 68.868 0.083 0.000 1.259 32 T HN 0.938 nan 8.240 nan 0.000 0.520 33 S N -0.536 115.180 115.700 0.027 0.000 2.474 33 S HA -0.043 4.435 4.470 0.014 0.000 0.235 33 S C 1.162 175.783 174.600 0.036 0.000 0.997 33 S CA 0.856 59.067 58.200 0.019 0.000 0.949 33 S CB -0.635 62.575 63.200 0.015 0.000 0.766 33 S HN 0.792 nan 8.310 nan 0.000 0.517 34 E N -0.715 119.526 120.200 0.068 0.000 2.389 34 E HA 0.361 4.720 4.350 0.014 0.000 0.199 34 E C -0.557 176.157 176.600 0.191 0.000 0.978 34 E CA -0.023 56.437 56.400 0.099 0.000 0.912 34 E CB 0.465 30.219 29.700 0.090 0.000 0.907 34 E HN 0.561 nan 8.360 nan 0.000 0.494 35 F N 1.247 121.195 119.950 -0.003 0.000 2.635 35 F HA 0.353 4.888 4.527 0.014 0.000 0.314 35 F C -1.611 174.186 175.800 -0.004 0.000 1.119 35 F CA -0.830 57.166 58.000 -0.005 0.000 1.000 35 F CB 1.250 40.249 39.000 -0.002 0.000 1.278 35 F HN -0.249 nan 8.300 nan 0.000 0.446 36 R N 5.498 125.433 120.500 -0.943 0.000 2.739 36 R HA 0.773 5.122 4.340 0.014 0.000 0.271 36 R C -2.200 173.586 176.300 -0.857 0.000 1.010 36 R CA -1.153 54.531 56.100 -0.693 0.000 0.897 36 R CB 1.897 32.007 30.300 -0.317 0.000 1.236 36 R HN 0.666 nan 8.270 nan 0.000 0.466 37 L N 1.181 122.126 121.223 -0.463 0.000 2.334 37 L HA 0.448 4.796 4.340 0.014 0.000 0.277 37 L C -0.299 176.469 176.870 -0.170 0.000 1.075 37 L CA -0.746 53.941 54.840 -0.255 0.000 0.804 37 L CB 2.039 44.041 42.059 -0.095 0.000 1.174 37 L HN 0.710 nan 8.230 nan 0.000 0.438 38 T N 3.559 118.043 114.554 -0.118 0.000 2.893 38 T HA 0.351 4.709 4.350 0.014 0.000 0.324 38 T C -2.497 172.096 174.700 -0.178 0.000 1.082 38 T CA -1.178 60.842 62.100 -0.133 0.000 0.983 38 T CB 1.132 69.930 68.868 -0.118 0.000 1.005 38 T HN 0.340 nan 8.240 nan 0.000 0.475 39 P HA 0.352 nan 4.420 nan 0.000 0.284 39 P C -1.041 176.097 177.300 -0.269 0.000 1.258 39 P CA -0.667 62.435 63.100 0.003 0.000 0.824 39 P CB 1.014 32.931 31.700 0.362 0.000 1.038 40 H N 2.646 121.826 119.070 0.184 0.000 2.708 40 H HA 0.354 4.918 4.556 0.014 0.000 0.320 40 H C -0.172 175.234 175.328 0.130 0.000 0.991 40 H CA -0.560 55.566 56.048 0.131 0.000 1.243 40 H CB 1.104 30.923 29.762 0.094 0.000 1.446 40 H HN 0.253 nan 8.280 nan 0.000 0.502 41 I N 3.613 124.293 120.570 0.184 0.000 2.336 41 I HA 0.170 4.349 4.170 0.014 0.000 0.292 41 I C 0.261 176.425 176.117 0.078 0.000 0.991 41 I CA -0.434 60.933 61.300 0.112 0.000 1.227 41 I CB 1.272 39.252 38.000 -0.033 0.000 1.366 41 I HN 0.436 nan 8.210 nan 0.000 0.466 42 D N 5.251 125.714 120.400 0.104 0.000 2.350 42 D HA 0.364 5.013 4.640 0.014 0.000 0.245 42 D C -0.289 176.057 176.300 0.078 0.000 1.036 42 D CA -0.341 53.705 54.000 0.076 0.000 0.848 42 D CB 2.007 42.859 40.800 0.086 0.000 1.307 42 D HN 0.343 nan 8.370 nan 0.000 0.469 43 N N 1.760 120.484 118.700 0.039 0.000 2.443 43 N HA 0.415 5.164 4.740 0.014 0.000 0.269 43 N C -0.892 174.643 175.510 0.042 0.000 0.985 43 N CA -0.348 52.724 53.050 0.037 0.000 0.921 43 N CB 1.726 40.200 38.487 -0.021 0.000 1.195 43 N HN 0.397 nan 8.380 nan 0.000 0.492 44 L N -0.312 120.943 121.223 0.054 0.000 2.359 44 L HA 0.639 4.987 4.340 0.014 0.000 0.256 44 L C -0.162 176.734 176.870 0.044 0.000 1.026 44 L CA -0.865 54.007 54.840 0.052 0.000 0.828 44 L CB 2.277 44.375 42.059 0.065 0.000 1.406 44 L HN 0.302 nan 8.230 nan 0.000 0.413 45 E N 1.162 121.389 120.200 0.046 0.000 2.003 45 E HA 0.163 4.521 4.350 0.014 0.000 0.279 45 E C 0.947 177.577 176.600 0.049 0.000 1.132 45 E CA -0.328 56.097 56.400 0.041 0.000 0.888 45 E CB 1.248 30.974 29.700 0.043 0.000 1.056 45 E HN 0.666 nan 8.360 nan 0.000 0.399 46 V N 2.332 122.276 119.914 0.050 0.000 2.720 46 V HA -0.133 3.995 4.120 0.014 0.000 0.256 46 V C 1.780 177.915 176.094 0.068 0.000 1.082 46 V CA 1.696 64.038 62.300 0.071 0.000 1.101 46 V CB -0.477 31.400 31.823 0.091 0.000 0.693 46 V HN 0.577 nan 8.190 nan 0.000 0.479 47 A N 0.801 123.653 122.820 0.055 0.000 2.206 47 A HA 0.057 4.385 4.320 0.014 0.000 0.211 47 A C 1.358 178.968 177.584 0.042 0.000 1.158 47 A CA 0.881 52.948 52.037 0.049 0.000 0.761 47 A CB -0.650 18.375 19.000 0.042 0.000 0.801 47 A HN 0.613 nan 8.150 nan 0.000 0.473 48 N N 0.064 118.792 118.700 0.048 0.000 2.501 48 N HA 0.226 4.974 4.740 0.014 0.000 0.245 48 N C 0.327 175.871 175.510 0.057 0.000 0.974 48 N CA 0.074 53.160 53.050 0.060 0.000 0.941 48 N CB 1.107 39.640 38.487 0.077 0.000 1.122 48 N HN 0.026 nan 8.380 nan 0.000 0.507 49 S N 2.693 118.418 115.700 0.042 0.000 2.402 49 S HA -0.094 4.384 4.470 0.014 0.000 0.229 49 S C 1.375 175.967 174.600 -0.013 0.000 1.021 49 S CA 0.463 58.656 58.200 -0.012 0.000 0.974 49 S CB -0.300 62.886 63.200 -0.024 0.000 0.800 49 S HN 0.689 nan 8.310 nan 0.000 0.484 50 F N 2.592 122.505 119.950 -0.062 0.000 2.102 50 F HA -0.092 4.436 4.527 0.002 0.000 0.298 50 F C 2.292 178.059 175.800 -0.055 0.000 1.105 50 F CA 1.148 59.114 58.000 -0.057 0.000 1.239 50 F CB -0.623 38.360 39.000 -0.028 0.000 0.991 50 F HN 0.181 nan 8.300 nan 0.000 0.474 51 A N -0.297 122.621 122.820 0.163 0.000 1.930 51 A HA -0.086 4.242 4.320 0.014 0.000 0.217 51 A C 2.267 179.826 177.584 -0.043 0.000 1.175 51 A CA 1.733 53.816 52.037 0.075 0.000 0.627 51 A CB -1.318 17.758 19.000 0.127 0.000 0.815 51 A HN 0.281 nan 8.150 nan 0.000 0.443 52 V N -0.321 119.561 119.914 -0.055 0.000 2.358 52 V HA -0.211 3.917 4.120 0.014 0.000 0.246 52 V C 2.733 178.716 176.094 -0.184 0.000 1.047 52 V CA 2.427 64.683 62.300 -0.073 0.000 1.035 52 V CB -1.178 30.601 31.823 -0.074 0.000 0.658 52 V HN 0.595 nan 8.190 nan 0.000 0.452 53 T N -0.140 114.202 114.554 -0.353 0.000 2.708 53 T HA -0.213 4.146 4.350 0.014 0.000 0.266 53 T C 1.926 176.416 174.700 -0.349 0.000 1.037 53 T CA 1.707 63.467 62.100 -0.568 0.000 1.146 53 T CB -0.429 68.055 68.868 -0.639 0.000 0.865 53 T HN 0.454 nan 8.240 nan 0.000 0.435 54 N N 0.712 119.206 118.700 -0.343 0.000 2.120 54 N HA -0.101 4.647 4.740 0.014 0.000 0.188 54 N C 2.123 177.597 175.510 -0.059 0.000 1.024 54 N CA 1.372 54.287 53.050 -0.224 0.000 0.852 54 N CB -0.145 38.193 38.487 -0.247 0.000 1.003 54 N HN 0.393 nan 8.380 nan 0.000 0.424 55 A N 0.466 123.273 122.820 -0.022 0.000 1.873 55 A HA -0.134 4.194 4.320 0.014 0.000 0.215 55 A C 2.021 179.662 177.584 0.096 0.000 1.186 55 A CA 0.853 52.918 52.037 0.047 0.000 0.616 55 A CB -0.944 18.097 19.000 0.068 0.000 0.823 55 A HN 0.380 nan 8.150 nan 0.000 0.442 56 F N 0.461 120.386 119.950 -0.041 0.000 2.134 56 F HA -0.218 4.319 4.527 0.017 0.000 0.299 56 F C 2.446 178.290 175.800 0.074 0.000 1.097 56 F CA 1.675 59.681 58.000 0.010 0.000 1.264 56 F CB -0.502 38.427 39.000 -0.117 0.000 1.001 56 F HN 0.304 nan 8.300 nan 0.000 0.479 57 c N -1.032 117.758 118.600 0.317 0.000 2.435 57 c HA -0.107 4.471 4.570 0.014 0.000 0.279 57 c C 3.165 177.405 174.090 0.250 0.000 1.321 57 c CA 1.300 57.835 56.329 0.344 0.000 1.752 57 c CB -1.313 41.335 42.510 0.229 0.000 1.959 57 c HN 0.618 nan 8.230 nan 0.000 0.500 58 S N -0.035 115.739 115.700 0.124 0.000 2.382 58 S HA -0.173 4.305 4.470 0.014 0.000 0.228 58 S C 2.055 176.678 174.600 0.038 0.000 1.027 58 S CA 1.406 59.645 58.200 0.064 0.000 0.991 58 S CB -0.210 63.013 63.200 0.037 0.000 0.823 58 S HN 0.606 nan 8.310 nan 0.000 0.469 59 Q N -0.038 119.782 119.800 0.034 0.000 2.079 59 Q HA -0.072 4.276 4.340 0.014 0.000 0.200 59 Q C 1.903 177.911 176.000 0.013 0.000 0.974 59 Q CA 1.209 57.009 55.803 -0.006 0.000 0.840 59 Q CB -0.783 27.916 28.738 -0.064 0.000 0.898 59 Q HN 0.720 nan 8.270 nan 0.000 0.430 60 F N 1.690 121.583 119.950 -0.095 0.000 2.120 60 F HA -0.262 4.274 4.527 0.015 0.000 0.300 60 F C 2.556 178.347 175.800 -0.014 0.000 1.095 60 F CA 1.826 59.805 58.000 -0.034 0.000 1.249 60 F CB -0.537 38.510 39.000 0.078 0.000 0.995 60 F HN 0.017 nan 8.300 nan 0.000 0.480 61 S N 0.125 115.717 115.700 -0.180 0.000 2.368 61 S HA -0.198 4.280 4.470 0.014 0.000 0.225 61 S C 2.237 176.697 174.600 -0.234 0.000 1.030 61 S CA 1.390 59.423 58.200 -0.278 0.000 0.999 61 S CB -0.392 62.758 63.200 -0.082 0.000 0.844 61 S HN 0.534 nan 8.310 nan 0.000 0.459 62 R N -0.022 120.385 120.500 -0.155 0.000 2.189 62 R HA 0.060 4.408 4.340 0.014 0.000 0.223 62 R C 1.246 177.465 176.300 -0.136 0.000 1.092 62 R CA 0.660 56.669 56.100 -0.151 0.000 0.989 62 R CB -0.369 29.825 30.300 -0.176 0.000 0.876 62 R HN 0.551 nan 8.270 nan 0.000 0.457 63 G N 1.152 109.864 108.800 -0.148 0.000 2.414 63 G HA2 -0.200 3.769 3.960 0.014 0.000 0.256 63 G HA3 -0.200 3.769 3.960 0.014 0.000 0.256 63 G C -0.019 174.868 174.900 -0.023 0.000 1.128 63 G CA 0.065 45.093 45.100 -0.121 0.000 0.944 63 G HN 0.245 nan 8.290 nan 0.000 0.500 64 V N -2.526 117.399 119.914 0.018 0.000 2.785 64 V HA 0.684 4.813 4.120 0.014 0.000 0.300 64 V C 1.355 177.506 176.094 0.095 0.000 1.062 64 V CA -0.705 61.668 62.300 0.121 0.000 1.029 64 V CB 1.114 33.024 31.823 0.144 0.000 1.024 64 V HN 0.235 nan 8.190 nan 0.000 0.477 65 Y N 2.148 122.439 120.300 -0.016 0.000 2.395 65 Y HA 0.472 5.031 4.550 0.014 0.000 0.293 65 Y C 1.300 177.199 175.900 -0.000 0.000 1.123 65 Y CA 1.347 59.371 58.100 -0.127 0.000 1.227 65 Y CB 0.364 38.560 38.460 -0.440 0.000 1.012 65 Y HN 1.021 nan 8.280 nan 0.000 0.552 66 A N -0.595 122.390 122.820 0.275 0.000 2.601 66 A HA 0.615 4.943 4.320 0.014 0.000 0.291 66 A C -1.740 175.976 177.584 0.220 0.000 1.075 66 A CA -0.665 51.554 52.037 0.302 0.000 0.671 66 A CB 0.634 19.933 19.000 0.498 0.000 1.277 66 A HN 0.036 nan 8.150 nan 0.000 0.417 67 I N 1.173 121.827 120.570 0.140 0.000 2.389 67 I HA 0.387 4.565 4.170 0.014 0.000 0.288 67 I C -0.901 175.123 176.117 -0.155 0.000 0.999 67 I CA -0.342 60.980 61.300 0.037 0.000 1.129 67 I CB 1.593 39.587 38.000 -0.010 0.000 1.288 67 I HN 0.651 nan 8.210 nan 0.000 0.444 68 F N 6.178 125.997 119.950 -0.220 0.000 2.404 68 F HA 0.787 5.323 4.527 0.016 0.000 0.345 68 F C 0.435 175.861 175.800 -0.623 0.000 1.110 68 F CA 0.152 57.898 58.000 -0.423 0.000 1.130 68 F CB 0.993 39.922 39.000 -0.120 0.000 1.129 68 F HN 0.484 nan 8.300 nan 0.000 0.500 69 G N 4.081 111.758 108.800 -1.872 0.000 2.490 69 G HA2 0.466 4.434 3.960 0.014 0.000 0.308 69 G HA3 0.466 4.434 3.960 0.014 0.000 0.308 69 G C -2.176 172.043 174.900 -1.135 0.000 1.286 69 G CA -0.834 43.543 45.100 -1.206 0.000 0.825 69 G HN 0.478 nan 8.290 nan 0.000 0.479 70 F N -0.111 119.665 119.950 -0.291 0.000 2.593 70 F HA 0.807 5.342 4.527 0.012 0.000 0.320 70 F C -0.189 175.621 175.800 0.016 0.000 1.060 70 F CA -0.696 57.164 58.000 -0.232 0.000 0.940 70 F CB 2.343 41.201 39.000 -0.236 0.000 1.268 70 F HN 0.675 nan 8.300 nan 0.000 0.475 71 Y N -0.974 119.476 120.300 0.250 0.000 2.677 71 Y HA 0.796 5.355 4.550 0.015 0.000 0.334 71 Y C -1.360 174.613 175.900 0.122 0.000 1.154 71 Y CA -1.809 56.367 58.100 0.127 0.000 1.070 71 Y CB 0.740 39.208 38.460 0.014 0.000 1.294 71 Y HN 0.550 nan 8.280 nan 0.000 0.475 72 D N -0.831 119.790 120.400 0.369 0.000 2.758 72 D HA 0.242 4.890 4.640 0.014 0.000 0.279 72 D C 0.607 177.034 176.300 0.211 0.000 1.111 72 D CA -0.858 53.309 54.000 0.278 0.000 1.109 72 D CB 1.226 42.118 40.800 0.153 0.000 1.428 72 D HN 0.664 nan 8.370 nan 0.000 0.586 73 K N -0.143 120.335 120.400 0.129 0.000 2.113 73 K HA -0.181 4.147 4.320 0.014 0.000 0.208 73 K C 1.473 178.088 176.600 0.025 0.000 1.047 73 K CA 1.435 57.760 56.287 0.062 0.000 0.928 73 K CB -0.004 32.518 32.500 0.038 0.000 0.716 73 K HN 0.291 nan 8.250 nan 0.000 0.446 74 K N -0.255 120.165 120.400 0.033 0.000 2.296 74 K HA -0.020 4.308 4.320 0.014 0.000 0.200 74 K C 1.764 178.355 176.600 -0.014 0.000 1.048 74 K CA 1.287 57.581 56.287 0.011 0.000 0.966 74 K CB 0.289 32.803 32.500 0.023 0.000 0.754 74 K HN 0.260 nan 8.250 nan 0.000 0.466 75 S N -0.575 115.120 115.700 -0.008 0.000 2.559 75 S HA 0.035 4.513 4.470 0.014 0.000 0.226 75 S C 1.657 176.163 174.600 -0.156 0.000 1.000 75 S CA -0.292 57.876 58.200 -0.054 0.000 0.948 75 S CB 0.384 63.584 63.200 -0.001 0.000 0.870 75 S HN 0.042 nan 8.310 nan 0.000 0.497 76 V N 3.073 122.851 119.914 -0.228 0.000 2.392 76 V HA -0.224 3.904 4.120 0.014 0.000 0.249 76 V C 1.758 177.558 176.094 -0.490 0.000 1.059 76 V CA 2.493 64.431 62.300 -0.605 0.000 1.051 76 V CB -1.073 30.309 31.823 -0.735 0.000 0.658 76 V HN 0.584 nan 8.190 nan 0.000 0.455 77 N N -0.653 117.864 118.700 -0.303 0.000 2.244 77 N HA -0.129 4.619 4.740 0.014 0.000 0.183 77 N C 1.747 177.130 175.510 -0.213 0.000 1.016 77 N CA 1.722 54.623 53.050 -0.248 0.000 0.866 77 N CB -0.297 38.103 38.487 -0.145 0.000 0.980 77 N HN 0.471 nan 8.380 nan 0.000 0.430 78 T N 1.259 115.685 114.554 -0.214 0.000 2.684 78 T HA -0.077 4.281 4.350 0.014 0.000 0.267 78 T C 1.763 176.253 174.700 -0.349 0.000 1.036 78 T CA 0.763 62.719 62.100 -0.239 0.000 1.148 78 T CB -0.113 68.556 68.868 -0.332 0.000 0.863 78 T HN 0.130 nan 8.240 nan 0.000 0.436 79 I N 2.158 122.458 120.570 -0.450 0.000 2.179 79 I HA -0.151 4.027 4.170 0.014 0.000 0.242 79 I C 3.015 178.853 176.117 -0.465 0.000 1.088 79 I CA 1.986 62.928 61.300 -0.597 0.000 1.357 79 I CB -1.906 35.670 38.000 -0.706 0.000 1.051 79 I HN 0.448 nan 8.210 nan 0.000 0.409 80 T N -2.230 112.082 114.554 -0.403 0.000 2.746 80 T HA -0.156 4.203 4.350 0.014 0.000 0.267 80 T C 2.141 176.737 174.700 -0.173 0.000 1.039 80 T CA 1.760 63.681 62.100 -0.299 0.000 1.142 80 T CB -0.629 67.910 68.868 -0.549 0.000 0.866 80 T HN 0.211 nan 8.240 nan 0.000 0.444 81 S N -0.002 115.598 115.700 -0.167 0.000 2.371 81 S HA 0.038 4.516 4.470 0.014 0.000 0.224 81 S C 1.630 176.095 174.600 -0.226 0.000 1.029 81 S CA 0.584 58.704 58.200 -0.133 0.000 0.978 81 S CB -0.675 62.468 63.200 -0.095 0.000 0.833 81 S HN 0.475 nan 8.310 nan 0.000 0.466 82 F N 1.403 121.061 119.950 -0.487 0.000 2.146 82 F HA -0.021 4.508 4.527 0.004 0.000 0.298 82 F C 2.830 178.289 175.800 -0.569 0.000 1.096 82 F CA 0.598 58.203 58.000 -0.658 0.000 1.275 82 F CB -1.094 37.267 39.000 -1.065 0.000 1.008 82 F HN 0.300 nan 8.300 nan 0.000 0.480 83 C N -0.058 119.066 119.300 -0.295 0.000 2.413 83 C HA -0.166 4.302 4.460 0.014 0.000 0.277 83 C C 3.151 178.094 174.990 -0.077 0.000 1.228 83 C CA 1.493 60.532 59.018 0.034 0.000 1.731 83 C CB -1.658 26.196 27.740 0.190 0.000 2.042 83 C HN 0.646 nan 8.230 nan 0.000 0.468 84 G N -0.685 108.108 108.800 -0.012 0.000 2.422 84 G HA2 -0.172 3.797 3.960 0.014 0.000 0.218 84 G HA3 -0.172 3.797 3.960 0.014 0.000 0.218 84 G C 1.692 176.528 174.900 -0.106 0.000 1.146 84 G CA 1.664 46.824 45.100 0.100 0.000 0.769 84 G HN 0.532 nan 8.290 nan 0.000 0.547 85 T N 0.923 115.285 114.554 -0.320 0.000 2.809 85 T HA 0.090 4.448 4.350 0.014 0.000 0.260 85 T C 2.323 176.505 174.700 -0.862 0.000 1.039 85 T CA 0.504 62.309 62.100 -0.492 0.000 1.141 85 T CB -0.113 68.455 68.868 -0.500 0.000 0.869 85 T HN 0.123 nan 8.240 nan 0.000 0.437 86 L N -0.179 120.615 121.223 -0.716 0.000 2.418 86 L HA 0.170 4.518 4.340 0.014 0.000 0.218 86 L C 0.062 176.577 176.870 -0.593 0.000 1.125 86 L CA 0.492 54.923 54.840 -0.681 0.000 0.835 86 L CB -0.582 41.090 42.059 -0.644 0.000 0.953 86 L HN 0.521 nan 8.230 nan 0.000 0.454 87 H N -2.172 116.578 119.070 -0.533 0.000 2.882 87 H HA -0.092 4.474 4.556 0.016 0.000 0.314 87 H C -0.777 174.178 175.328 -0.623 0.000 1.270 87 H CA -0.348 55.026 56.048 -1.123 0.000 1.165 87 H CB -1.930 27.456 29.762 -0.626 0.000 1.436 87 H HN 0.048 nan 8.280 nan 0.000 0.431 88 V N 0.984 120.771 119.914 -0.213 0.000 2.487 88 V HA 0.300 4.428 4.120 0.014 0.000 0.298 88 V C 0.516 176.814 176.094 0.339 0.000 1.028 88 V CA -0.615 61.765 62.300 0.132 0.000 0.860 88 V CB 2.105 34.046 31.823 0.197 0.000 0.991 88 V HN 0.395 nan 8.190 nan 0.000 0.427 89 S N 4.524 120.479 115.700 0.424 0.000 2.549 89 S HA 0.496 4.974 4.470 0.014 0.000 0.279 89 S C -0.644 174.209 174.600 0.422 0.000 1.321 89 S CA -0.039 58.446 58.200 0.475 0.000 1.054 89 S CB 0.285 63.715 63.200 0.382 0.000 0.899 89 S HN 0.555 nan 8.310 nan 0.000 0.497 90 F N 3.730 123.832 119.950 0.253 0.000 2.477 90 F HA 0.635 5.173 4.527 0.017 0.000 0.335 90 F C -0.633 175.222 175.800 0.092 0.000 1.130 90 F CA -0.901 57.210 58.000 0.184 0.000 0.948 90 F CB 0.663 39.826 39.000 0.271 0.000 1.154 90 F HN 0.489 nan 8.300 nan 0.000 0.439 91 I N 5.881 126.263 120.570 -0.313 0.000 2.404 91 I HA 0.589 4.768 4.170 0.014 0.000 0.293 91 I C -1.059 174.704 176.117 -0.589 0.000 0.992 91 I CA 0.074 61.233 61.300 -0.235 0.000 1.149 91 I CB 1.576 39.546 38.000 -0.049 0.000 1.315 91 I HN 0.663 nan 8.210 nan 0.000 0.446 92 T N 6.904 121.210 114.554 -0.413 0.000 2.923 92 T HA 0.539 4.897 4.350 0.014 0.000 0.311 92 T C -2.589 171.860 174.700 -0.417 0.000 1.183 92 T CA -1.286 60.405 62.100 -0.681 0.000 1.020 92 T CB 2.072 70.689 68.868 -0.418 0.000 1.165 92 T HN 0.466 nan 8.240 nan 0.000 0.482 93 P HA 0.290 nan 4.420 nan 0.000 0.262 93 P C 0.197 177.385 177.300 -0.188 0.000 1.304 93 P CA -0.189 62.763 63.100 -0.247 0.000 0.859 93 P CB 0.165 31.768 31.700 -0.162 0.000 1.310 94 S N 0.333 115.828 115.700 -0.341 0.000 2.617 94 S HA 0.233 4.712 4.470 0.014 0.000 0.259 94 S C 0.039 174.636 174.600 -0.006 0.000 1.301 94 S CA -0.420 57.630 58.200 -0.250 0.000 0.984 94 S CB -0.084 62.623 63.200 -0.822 0.000 0.954 94 S HN 0.087 nan 8.310 nan 0.000 0.572 95 F N 4.463 124.443 119.950 0.050 0.000 2.608 95 F HA 0.181 4.716 4.527 0.013 0.000 0.380 95 F C -1.899 174.039 175.800 0.229 0.000 1.083 95 F CA -1.626 56.467 58.000 0.156 0.000 1.266 95 F CB 0.244 39.354 39.000 0.183 0.000 1.076 95 F HN 0.229 nan 8.300 nan 0.000 0.574 96 P HA 0.100 nan 4.420 nan 0.000 0.275 96 P C -0.849 176.427 177.300 -0.040 0.000 1.228 96 P CA -0.349 62.660 63.100 -0.152 0.000 0.786 96 P CB 0.722 32.274 31.700 -0.248 0.000 0.927 97 T N -1.322 113.315 114.554 0.138 0.000 2.910 97 T HA 0.158 4.516 4.350 0.014 0.000 0.293 97 T C 0.749 175.545 174.700 0.159 0.000 1.015 97 T CA -0.342 61.873 62.100 0.192 0.000 1.094 97 T CB 0.402 69.393 68.868 0.205 0.000 0.968 97 T HN 0.147 nan 8.240 nan 0.000 0.521 98 D N 2.135 122.643 120.400 0.180 0.000 2.144 98 D HA 0.119 4.768 4.640 0.014 0.000 0.199 98 D C 1.446 177.802 176.300 0.093 0.000 0.984 98 D CA 1.525 55.605 54.000 0.132 0.000 0.834 98 D CB -0.480 40.401 40.800 0.135 0.000 0.955 98 D HN 0.817 nan 8.370 nan 0.000 0.465 99 G N -1.173 107.688 108.800 0.103 0.000 2.583 99 G HA2 0.431 4.399 3.960 0.014 0.000 0.280 99 G HA3 0.431 4.399 3.960 0.014 0.000 0.280 99 G C -0.390 174.449 174.900 -0.102 0.000 1.376 99 G CA -0.421 44.672 45.100 -0.012 0.000 1.043 99 G HN -0.035 nan 8.290 nan 0.000 0.538 100 T N 0.776 115.156 114.554 -0.290 0.000 2.837 100 T HA 0.546 4.905 4.350 0.014 0.000 0.285 100 T C -0.932 173.416 174.700 -0.586 0.000 0.984 100 T CA 0.002 61.942 62.100 -0.266 0.000 1.049 100 T CB 0.523 69.308 68.868 -0.138 0.000 0.947 100 T HN 0.414 nan 8.240 nan 0.000 0.472 101 H N 3.016 122.120 119.070 0.057 0.000 3.149 101 H HA 0.260 4.825 4.556 0.015 0.000 0.334 101 H C -2.622 172.769 175.328 0.106 0.000 1.000 101 H CA -1.454 54.637 56.048 0.073 0.000 1.415 101 H CB 1.831 31.624 29.762 0.052 0.000 1.819 101 H HN 0.425 nan 8.280 nan 0.000 0.486 102 P HA 0.051 nan 4.420 nan 0.000 0.272 102 P C 0.065 177.573 177.300 0.348 0.000 1.223 102 P CA -0.179 63.042 63.100 0.202 0.000 0.784 102 P CB 0.827 32.699 31.700 0.286 0.000 0.923 103 F N -2.506 117.541 119.950 0.162 0.000 2.953 103 F HA -0.193 4.343 4.527 0.015 0.000 0.292 103 F C 0.017 175.934 175.800 0.195 0.000 0.747 103 F CA 0.461 58.564 58.000 0.172 0.000 1.222 103 F CB -2.042 37.083 39.000 0.209 0.000 1.457 103 F HN -0.002 nan 8.300 nan 0.000 0.383 104 V N 2.445 122.513 119.914 0.257 0.000 2.487 104 V HA 0.510 4.638 4.120 0.014 0.000 0.298 104 V C 0.252 176.417 176.094 0.117 0.000 1.028 104 V CA -0.880 61.573 62.300 0.254 0.000 0.860 104 V CB 2.334 34.313 31.823 0.259 0.000 0.991 104 V HN 0.003 nan 8.190 nan 0.000 0.427 105 I N 4.670 125.277 120.570 0.062 0.000 2.354 105 I HA 0.391 4.569 4.170 0.014 0.000 0.286 105 I C -0.083 176.011 176.117 -0.038 0.000 1.007 105 I CA -0.497 60.717 61.300 -0.143 0.000 1.167 105 I CB 1.628 39.432 38.000 -0.326 0.000 1.320 105 I HN 0.605 nan 8.210 nan 0.000 0.458 106 Q N 6.561 126.390 119.800 0.047 0.000 2.421 106 Q HA 0.316 4.665 4.340 0.014 0.000 0.242 106 Q C 0.763 176.882 176.000 0.198 0.000 1.024 106 Q CA -0.570 55.303 55.803 0.116 0.000 0.891 106 Q CB 2.182 30.996 28.738 0.127 0.000 1.222 106 Q HN 0.522 nan 8.270 nan 0.000 0.483 107 M N 0.402 120.081 119.600 0.132 0.000 2.296 107 M HA -0.061 4.428 4.480 0.014 0.000 0.265 107 M C 0.939 177.280 176.300 0.070 0.000 1.064 107 M CA 1.082 56.484 55.300 0.170 0.000 1.109 107 M CB -0.429 32.236 32.600 0.108 0.000 1.396 107 M HN 0.427 nan 8.290 nan 0.000 0.430 108 R N 1.791 122.302 120.500 0.019 0.000 2.267 108 R HA 0.220 4.568 4.340 0.014 0.000 0.319 108 R C -2.417 173.787 176.300 -0.161 0.000 1.067 108 R CA -1.588 54.492 56.100 -0.033 0.000 0.936 108 R CB 0.716 31.022 30.300 0.011 0.000 1.006 108 R HN -0.049 nan 8.270 nan 0.000 0.452 109 P HA -0.053 nan 4.420 nan 0.000 0.269 109 P C -0.806 176.222 177.300 -0.454 0.000 1.215 109 P CA -0.103 62.615 63.100 -0.638 0.000 0.780 109 P CB 0.527 31.509 31.700 -1.196 0.000 0.898 110 D N 1.143 121.336 120.400 -0.346 0.000 2.414 110 D HA -0.022 4.626 4.640 0.014 0.000 0.242 110 D C 0.676 176.826 176.300 -0.250 0.000 1.129 110 D CA 0.084 53.946 54.000 -0.231 0.000 0.885 110 D CB 0.834 41.604 40.800 -0.050 0.000 1.198 110 D HN 0.185 nan 8.370 nan 0.000 0.437 111 L N 4.315 125.379 121.223 -0.266 0.000 2.515 111 L HA 0.089 4.437 4.340 0.014 0.000 0.223 111 L C 1.993 178.623 176.870 -0.400 0.000 1.079 111 L CA 0.718 55.332 54.840 -0.376 0.000 0.857 111 L CB -0.052 41.813 42.059 -0.323 0.000 1.050 111 L HN 0.300 nan 8.230 nan 0.000 0.476 112 K N -0.051 120.227 120.400 -0.202 0.000 2.063 112 K HA -0.082 4.246 4.320 0.014 0.000 0.208 112 K C 1.995 178.470 176.600 -0.209 0.000 1.048 112 K CA 1.394 57.605 56.287 -0.127 0.000 0.928 112 K CB -0.775 31.730 32.500 0.007 0.000 0.713 112 K HN 0.490 nan 8.250 nan 0.000 0.442 113 G N 1.517 110.154 108.800 -0.271 0.000 2.446 113 G HA2 -0.288 3.680 3.960 0.014 0.000 0.217 113 G HA3 -0.288 3.680 3.960 0.014 0.000 0.217 113 G C 1.696 176.128 174.900 -0.780 0.000 1.168 113 G CA 1.074 45.994 45.100 -0.299 0.000 0.771 113 G HN 0.378 nan 8.290 nan 0.000 0.551 114 A N 0.171 122.102 122.820 -1.482 0.000 1.930 114 A HA 0.132 4.460 4.320 0.014 0.000 0.217 114 A C 2.343 179.576 177.584 -0.584 0.000 1.175 114 A CA 1.638 52.742 52.037 -1.555 0.000 0.627 114 A CB -0.379 17.906 19.000 -1.192 0.000 0.815 114 A HN 0.448 nan 8.150 nan 0.000 0.443 115 L N -0.076 120.826 121.223 -0.534 0.000 2.017 115 L HA -0.094 4.254 4.340 0.014 0.000 0.208 115 L C 2.267 179.083 176.870 -0.091 0.000 1.073 115 L CA 1.710 56.417 54.840 -0.222 0.000 0.745 115 L CB -0.593 41.322 42.059 -0.240 0.000 0.894 115 L HN 0.394 nan 8.230 nan 0.000 0.432 116 L N -1.037 120.164 121.223 -0.037 0.000 2.042 116 L HA -0.233 4.115 4.340 0.014 0.000 0.210 116 L C 2.500 179.462 176.870 0.153 0.000 1.076 116 L CA 1.541 56.475 54.840 0.156 0.000 0.749 116 L CB -0.817 41.379 42.059 0.228 0.000 0.893 116 L HN 0.252 nan 8.230 nan 0.000 0.432 117 S N -0.107 115.641 115.700 0.080 0.000 2.382 117 S HA -0.165 4.314 4.470 0.014 0.000 0.228 117 S C 1.829 176.448 174.600 0.032 0.000 1.027 117 S CA 1.171 59.456 58.200 0.141 0.000 0.991 117 S CB -0.284 63.105 63.200 0.314 0.000 0.823 117 S HN 0.231 nan 8.310 nan 0.000 0.469 118 L N 1.860 123.032 121.223 -0.086 0.000 2.093 118 L HA 0.079 4.427 4.340 0.014 0.000 0.208 118 L C 1.837 178.496 176.870 -0.352 0.000 1.085 118 L CA 1.408 56.095 54.840 -0.256 0.000 0.755 118 L CB -0.565 41.347 42.059 -0.244 0.000 0.904 118 L HN 0.279 nan 8.230 nan 0.000 0.435 119 I N -0.565 119.790 120.570 -0.358 0.000 2.163 119 I HA -0.318 3.860 4.170 0.014 0.000 0.243 119 I C 2.348 178.330 176.117 -0.224 0.000 1.085 119 I CA 1.564 62.522 61.300 -0.570 0.000 1.347 119 I CB -0.441 37.080 38.000 -0.798 0.000 1.044 119 I HN 0.346 nan 8.210 nan 0.000 0.408 120 E N -0.037 120.206 120.200 0.072 0.000 2.077 120 E HA -0.270 4.089 4.350 0.014 0.000 0.193 120 E C 2.119 178.782 176.600 0.105 0.000 0.989 120 E CA 1.405 57.941 56.400 0.226 0.000 0.800 120 E CB -0.277 29.587 29.700 0.274 0.000 0.746 120 E HN 0.516 nan 8.360 nan 0.000 0.452 121 Y N 0.232 120.449 120.300 -0.140 0.000 2.165 121 Y HA -0.278 4.280 4.550 0.014 0.000 0.286 121 Y C 1.537 177.307 175.900 -0.217 0.000 1.155 121 Y CA 1.546 59.508 58.100 -0.231 0.000 1.164 121 Y CB -0.133 38.080 38.460 -0.411 0.000 0.978 121 Y HN 0.038 nan 8.280 nan 0.000 0.513 122 Y N 0.883 121.111 120.300 -0.120 0.000 2.529 122 Y HA 0.041 4.599 4.550 0.014 0.000 0.290 122 Y C 0.781 176.692 175.900 0.019 0.000 1.177 122 Y CA 0.405 58.406 58.100 -0.164 0.000 1.305 122 Y CB -0.762 37.443 38.460 -0.425 0.000 1.047 122 Y HN 0.269 nan 8.280 nan 0.000 0.522 123 Q N -2.216 117.682 119.800 0.164 0.000 2.475 123 Q HA -0.252 4.096 4.340 0.014 0.000 0.280 123 Q C -1.087 175.155 176.000 0.403 0.000 1.234 123 Q CA 0.232 56.184 55.803 0.247 0.000 0.873 123 Q CB -1.818 27.022 28.738 0.170 0.000 1.256 123 Q HN 0.373 nan 8.270 nan 0.000 0.475 124 W N 1.463 122.822 121.300 0.098 0.000 2.181 124 W HA 0.125 4.793 4.660 0.013 0.000 0.335 124 W C 1.073 177.699 176.519 0.179 0.000 1.310 124 W CA 0.349 57.731 57.345 0.061 0.000 1.226 124 W CB 0.233 29.612 29.460 -0.135 0.000 1.155 124 W HN 0.314 nan 8.180 nan 0.000 0.565 125 D N -0.103 120.526 120.400 0.381 0.000 2.520 125 D HA 0.118 4.767 4.640 0.014 0.000 0.223 125 D C -0.201 176.257 176.300 0.263 0.000 1.186 125 D CA -0.253 53.992 54.000 0.408 0.000 0.821 125 D CB 0.313 41.289 40.800 0.292 0.000 1.072 125 D HN 0.246 nan 8.370 nan 0.000 0.518 126 K N 0.406 120.908 120.400 0.170 0.000 2.571 126 K HA 0.494 4.823 4.320 0.014 0.000 0.252 126 K C -1.972 174.601 176.600 -0.045 0.000 0.956 126 K CA -0.804 55.460 56.287 -0.037 0.000 0.822 126 K CB 1.351 33.819 32.500 -0.055 0.000 1.286 126 K HN 0.013 nan 8.250 nan 0.000 0.439 127 F N 0.395 120.254 119.950 -0.150 0.000 2.741 127 F HA 0.703 5.239 4.527 0.013 0.000 0.311 127 F C -1.403 174.344 175.800 -0.088 0.000 1.149 127 F CA -1.270 56.588 58.000 -0.236 0.000 0.930 127 F CB 0.750 39.600 39.000 -0.249 0.000 1.312 127 F HN 0.404 nan 8.300 nan 0.000 0.450 128 A N 1.145 124.022 122.820 0.096 0.000 2.327 128 A HA 0.629 4.957 4.320 0.014 0.000 0.283 128 A C -2.050 175.730 177.584 0.327 0.000 1.127 128 A CA -0.483 51.624 52.037 0.117 0.000 0.810 128 A CB 0.471 19.477 19.000 0.010 0.000 1.066 128 A HN 0.904 nan 8.150 nan 0.000 0.492 129 Y N 2.752 123.185 120.300 0.223 0.000 2.376 129 Y HA 0.484 5.042 4.550 0.014 0.000 0.326 129 Y C -0.815 175.248 175.900 0.271 0.000 0.970 129 Y CA -0.705 57.569 58.100 0.289 0.000 1.248 129 Y CB 1.079 39.721 38.460 0.302 0.000 1.117 129 Y HN 0.536 nan 8.280 nan 0.000 0.476 130 L N 8.296 129.613 121.223 0.156 0.000 2.261 130 L HA 0.301 4.650 4.340 0.014 0.000 0.289 130 L C -0.724 176.269 176.870 0.205 0.000 1.059 130 L CA -0.772 54.159 54.840 0.151 0.000 0.816 130 L CB -0.190 41.900 42.059 0.052 0.000 1.191 130 L HN 0.615 nan 8.230 nan 0.000 0.431 131 Y N 0.595 121.013 120.300 0.197 0.000 2.659 131 Y HA 0.736 5.294 4.550 0.013 0.000 0.333 131 Y C -0.818 175.149 175.900 0.112 0.000 1.064 131 Y CA -1.621 56.603 58.100 0.206 0.000 1.141 131 Y CB 1.201 39.852 38.460 0.317 0.000 1.316 131 Y HN 0.334 nan 8.280 nan 0.000 0.509 132 D N 0.207 120.723 120.400 0.194 0.000 2.505 132 D HA 0.190 4.838 4.640 0.014 0.000 0.250 132 D C 0.397 176.801 176.300 0.173 0.000 1.164 132 D CA -0.155 53.880 54.000 0.058 0.000 0.870 132 D CB 1.838 42.672 40.800 0.057 0.000 1.160 132 D HN 0.727 nan 8.370 nan 0.000 0.549 133 S N 2.575 118.366 115.700 0.151 0.000 2.419 133 S HA -0.159 4.319 4.470 0.014 0.000 0.233 133 S C 1.119 175.784 174.600 0.108 0.000 1.016 133 S CA 0.766 59.092 58.200 0.211 0.000 0.974 133 S CB 0.071 63.388 63.200 0.196 0.000 0.786 133 S HN 0.411 nan 8.310 nan 0.000 0.492 134 D N 1.395 121.837 120.400 0.071 0.000 2.269 134 D HA 0.003 4.651 4.640 0.014 0.000 0.208 134 D C 1.997 178.325 176.300 0.046 0.000 0.963 134 D CA 0.618 54.649 54.000 0.051 0.000 0.864 134 D CB -0.232 40.592 40.800 0.041 0.000 0.936 134 D HN 0.534 nan 8.370 nan 0.000 0.505 135 R N -0.027 120.502 120.500 0.049 0.000 2.100 135 R HA 0.154 4.503 4.340 0.014 0.000 0.220 135 R C 0.546 176.820 176.300 -0.044 0.000 1.091 135 R CA 1.077 57.190 56.100 0.022 0.000 0.986 135 R CB 0.375 30.699 30.300 0.040 0.000 0.888 135 R HN 0.151 nan 8.270 nan 0.000 0.444 136 G N -1.062 107.727 108.800 -0.018 0.000 2.317 136 G HA2 0.039 4.007 3.960 0.014 0.000 0.445 136 G HA3 0.039 4.007 3.960 0.014 0.000 0.445 136 G C -0.717 174.149 174.900 -0.057 0.000 1.486 136 G CA -0.776 44.277 45.100 -0.078 0.000 0.991 136 G HN 0.078 nan 8.290 nan 0.000 0.660 137 L N 0.764 121.943 121.223 -0.073 0.000 2.858 137 L HA 0.260 4.609 4.340 0.014 0.000 0.251 137 L C 2.428 179.233 176.870 -0.107 0.000 1.149 137 L CA 0.857 55.632 54.840 -0.109 0.000 0.955 137 L CB 0.811 42.791 42.059 -0.132 0.000 1.289 137 L HN 0.518 nan 8.230 nan 0.000 0.542 138 S N -0.391 115.270 115.700 -0.066 0.000 2.370 138 S HA -0.196 4.282 4.470 0.014 0.000 0.226 138 S C 1.953 176.580 174.600 0.045 0.000 1.033 138 S CA 2.205 60.420 58.200 0.025 0.000 1.011 138 S CB -0.253 63.041 63.200 0.157 0.000 0.852 138 S HN 0.478 nan 8.310 nan 0.000 0.457 139 T N 2.519 117.104 114.554 0.052 0.000 2.812 139 T HA 0.029 4.388 4.350 0.014 0.000 0.264 139 T C 1.802 176.480 174.700 -0.035 0.000 1.042 139 T CA 0.976 63.133 62.100 0.095 0.000 1.140 139 T CB -0.454 68.526 68.868 0.186 0.000 0.870 139 T HN 0.237 nan 8.240 nan 0.000 0.445 140 L N 1.460 122.560 121.223 -0.206 0.000 2.043 140 L HA -0.159 4.190 4.340 0.014 0.000 0.212 140 L C 2.373 179.049 176.870 -0.323 0.000 1.075 140 L CA 1.832 56.318 54.840 -0.590 0.000 0.752 140 L CB -0.741 40.898 42.059 -0.699 0.000 0.891 140 L HN 0.246 nan 8.230 nan 0.000 0.432 141 Q N -0.623 119.066 119.800 -0.186 0.000 2.124 141 Q HA -0.166 4.182 4.340 0.014 0.000 0.202 141 Q C 2.285 178.263 176.000 -0.036 0.000 0.977 141 Q CA 1.562 57.303 55.803 -0.103 0.000 0.850 141 Q CB -0.389 28.311 28.738 -0.063 0.000 0.901 141 Q HN 0.733 nan 8.270 nan 0.000 0.429 142 A N 0.307 123.127 122.820 -0.001 0.000 1.902 142 A HA -0.148 4.180 4.320 0.014 0.000 0.217 142 A C 2.324 179.970 177.584 0.104 0.000 1.181 142 A CA 1.384 53.454 52.037 0.054 0.000 0.623 142 A CB -0.693 18.353 19.000 0.076 0.000 0.818 142 A HN 0.215 nan 8.150 nan 0.000 0.443 143 V N 0.137 120.116 119.914 0.108 0.000 2.295 143 V HA -0.247 3.881 4.120 0.014 0.000 0.246 143 V C 2.564 178.813 176.094 0.259 0.000 1.049 143 V CA 1.951 64.419 62.300 0.280 0.000 1.024 143 V CB -0.775 31.177 31.823 0.216 0.000 0.648 143 V HN 0.570 nan 8.190 nan 0.000 0.447 144 L N -0.254 121.010 121.223 0.067 0.000 2.083 144 L HA -0.182 4.167 4.340 0.014 0.000 0.209 144 L C 2.334 179.226 176.870 0.037 0.000 1.083 144 L CA 1.448 56.314 54.840 0.042 0.000 0.752 144 L CB -0.773 41.260 42.059 -0.043 0.000 0.899 144 L HN 0.325 nan 8.230 nan 0.000 0.433 145 D N -0.420 119.995 120.400 0.025 0.000 2.144 145 D HA -0.140 4.508 4.640 0.014 0.000 0.199 145 D C 2.347 178.635 176.300 -0.021 0.000 0.984 145 D CA 1.278 55.280 54.000 0.003 0.000 0.834 145 D CB 0.008 40.812 40.800 0.008 0.000 0.955 145 D HN 0.126 nan 8.370 nan 0.000 0.465 146 S N -0.116 115.578 115.700 -0.010 0.000 2.496 146 S HA 0.086 4.564 4.470 0.014 0.000 0.224 146 S C 1.957 176.343 174.600 -0.356 0.000 0.996 146 S CA 0.487 58.590 58.200 -0.163 0.000 0.927 146 S CB 0.190 63.302 63.200 -0.147 0.000 0.774 146 S HN 0.315 nan 8.310 nan 0.000 0.524 147 A N 1.796 124.543 122.820 -0.121 0.000 1.940 147 A HA 0.027 4.356 4.320 0.014 0.000 0.219 147 A C 2.302 179.787 177.584 -0.165 0.000 1.176 147 A CA 1.684 53.678 52.037 -0.070 0.000 0.631 147 A CB -0.933 18.180 19.000 0.189 0.000 0.814 147 A HN 0.512 nan 8.150 nan 0.000 0.446 148 A N -0.331 122.417 122.820 -0.121 0.000 1.855 148 A HA -0.182 4.146 4.320 0.014 0.000 0.215 148 A C 2.082 179.579 177.584 -0.146 0.000 1.191 148 A CA 1.746 53.723 52.037 -0.100 0.000 0.613 148 A CB -0.590 18.370 19.000 -0.066 0.000 0.829 148 A HN 0.658 nan 8.150 nan 0.000 0.442 149 E N -0.439 119.651 120.200 -0.184 0.000 2.110 149 E HA -0.188 4.170 4.350 0.014 0.000 0.193 149 E C 1.172 177.620 176.600 -0.253 0.000 0.988 149 E CA 1.135 57.426 56.400 -0.181 0.000 0.804 149 E CB 0.013 29.615 29.700 -0.162 0.000 0.745 149 E HN 0.348 nan 8.360 nan 0.000 0.458 150 K N 0.482 120.596 120.400 -0.476 0.000 2.404 150 K HA 0.034 4.363 4.320 0.014 0.000 0.194 150 K C -0.050 176.281 176.600 -0.449 0.000 1.023 150 K CA 0.062 55.966 56.287 -0.638 0.000 1.094 150 K CB 0.492 32.099 32.500 -1.488 0.000 0.841 150 K HN -0.064 nan 8.250 nan 0.000 0.523 151 K N 0.367 120.605 120.400 -0.271 0.000 3.585 151 K HA -0.145 4.183 4.320 0.014 0.000 0.275 151 K C -1.346 175.370 176.600 0.193 0.000 1.026 151 K CA 0.540 56.808 56.287 -0.031 0.000 0.800 151 K CB -1.600 30.921 32.500 0.033 0.000 1.401 151 K HN 0.151 nan 8.250 nan 0.000 0.453 152 W N 1.341 122.682 121.300 0.070 0.000 2.529 152 W HA 0.390 5.058 4.660 0.013 0.000 0.321 152 W C 0.346 176.814 176.519 -0.085 0.000 1.047 152 W CA -0.776 56.601 57.345 0.053 0.000 1.216 152 W CB 0.893 30.444 29.460 0.151 0.000 1.357 152 W HN 0.120 nan 8.180 nan 0.000 0.489 153 Q N 2.166 122.003 119.800 0.062 0.000 2.465 153 Q HA 0.382 4.730 4.340 0.014 0.000 0.237 153 Q C -0.313 175.516 176.000 -0.285 0.000 1.051 153 Q CA -0.448 55.312 55.803 -0.072 0.000 0.874 153 Q CB 1.385 30.094 28.738 -0.049 0.000 1.207 153 Q HN 0.099 nan 8.270 nan 0.000 0.508 154 V N 2.272 122.018 119.914 -0.280 0.000 2.439 154 V HA 0.299 4.427 4.120 0.014 0.000 0.282 154 V C 0.251 176.246 176.094 -0.166 0.000 1.039 154 V CA -0.463 61.597 62.300 -0.400 0.000 0.913 154 V CB 1.706 33.367 31.823 -0.270 0.000 0.983 154 V HN 0.636 nan 8.190 nan 0.000 0.460 155 T N 4.669 119.153 114.554 -0.117 0.000 2.821 155 T HA 0.594 4.953 4.350 0.014 0.000 0.307 155 T C 0.105 174.861 174.700 0.093 0.000 1.034 155 T CA -0.179 61.914 62.100 -0.011 0.000 0.953 155 T CB 1.039 69.892 68.868 -0.023 0.000 0.968 155 T HN 0.891 nan 8.240 nan 0.000 0.462 156 A N 4.611 127.510 122.820 0.132 0.000 2.274 156 A HA 0.796 5.124 4.320 0.014 0.000 0.309 156 A C -0.260 177.523 177.584 0.332 0.000 1.226 156 A CA -0.589 51.618 52.037 0.283 0.000 0.853 156 A CB 0.100 19.210 19.000 0.184 0.000 1.146 156 A HN 0.873 nan 8.150 nan 0.000 0.518 157 I N 2.424 123.200 120.570 0.344 0.000 2.478 157 I HA 0.193 4.372 4.170 0.014 0.000 0.287 157 I C -0.383 175.569 176.117 -0.275 0.000 1.042 157 I CA -0.798 60.555 61.300 0.087 0.000 1.067 157 I CB 2.104 40.125 38.000 0.034 0.000 1.233 157 I HN 0.628 nan 8.210 nan 0.000 0.431 158 N N 5.717 124.090 118.700 -0.546 0.000 2.508 158 N HA 0.081 4.830 4.740 0.014 0.000 0.253 158 N C 0.712 175.976 175.510 -0.409 0.000 1.145 158 N CA -0.214 52.275 53.050 -0.935 0.000 0.973 158 N CB 1.058 39.170 38.487 -0.624 0.000 1.305 158 N HN 0.539 nan 8.380 nan 0.000 0.506 159 V N 1.499 121.219 119.914 -0.323 0.000 3.573 159 V HA 0.260 4.389 4.120 0.014 0.000 0.270 159 V C 1.769 177.788 176.094 -0.125 0.000 1.221 159 V CA 0.921 63.115 62.300 -0.177 0.000 1.163 159 V CB -0.516 31.234 31.823 -0.122 0.000 0.847 159 V HN 0.443 nan 8.190 nan 0.000 0.468 160 G N 1.059 109.772 108.800 -0.144 0.000 2.509 160 G HA2 -0.158 3.810 3.960 0.014 0.000 0.218 160 G HA3 -0.158 3.810 3.960 0.014 0.000 0.218 160 G C 1.082 175.955 174.900 -0.046 0.000 1.124 160 G CA 0.608 45.666 45.100 -0.068 0.000 0.776 160 G HN 0.568 nan 8.290 nan 0.000 0.547 161 N N 0.021 118.682 118.700 -0.066 0.000 2.235 161 N HA 0.157 4.905 4.740 0.014 0.000 0.209 161 N C 1.467 176.977 175.510 0.000 0.000 1.122 161 N CA -0.235 52.800 53.050 -0.025 0.000 0.845 161 N CB 0.554 39.024 38.487 -0.027 0.000 1.004 161 N HN 0.320 nan 8.380 nan 0.000 0.499 162 I N 0.109 120.669 120.570 -0.016 0.000 2.756 162 I HA -0.124 4.054 4.170 0.014 0.000 0.262 162 I C 0.207 176.400 176.117 0.126 0.000 1.225 162 I CA 1.148 62.455 61.300 0.012 0.000 1.472 162 I CB 0.215 38.174 38.000 -0.069 0.000 1.094 162 I HN 0.083 nan 8.210 nan 0.000 0.454 163 N N -0.685 118.061 118.700 0.077 0.000 2.159 163 N HA 0.098 4.847 4.740 0.014 0.000 0.217 163 N C 0.054 175.596 175.510 0.053 0.000 1.223 163 N CA -0.361 52.735 53.050 0.077 0.000 0.896 163 N CB 0.371 38.891 38.487 0.055 0.000 1.064 163 N HN 0.144 nan 8.380 nan 0.000 0.518 164 N N 0.672 119.400 118.700 0.047 0.000 2.431 164 N HA 0.099 4.847 4.740 0.014 0.000 0.289 164 N C 0.617 176.148 175.510 0.035 0.000 1.277 164 N CA 0.007 53.077 53.050 0.033 0.000 0.972 164 N CB 0.353 38.855 38.487 0.024 0.000 1.143 164 N HN -0.034 nan 8.380 nan 0.000 0.578 165 D N 0.337 120.752 120.400 0.026 0.000 2.219 165 D HA -0.097 4.552 4.640 0.014 0.000 0.205 165 D C 0.380 176.698 176.300 0.030 0.000 0.970 165 D CA 0.997 55.011 54.000 0.023 0.000 0.851 165 D CB 0.200 41.011 40.800 0.017 0.000 0.943 165 D HN 0.353 nan 8.370 nan 0.000 0.488 166 K N 1.211 121.630 120.400 0.032 0.000 2.522 166 K HA 0.002 4.330 4.320 0.014 0.000 0.194 166 K C 1.786 178.421 176.600 0.058 0.000 1.026 166 K CA -0.131 56.177 56.287 0.036 0.000 1.119 166 K CB 0.329 32.843 32.500 0.024 0.000 0.856 166 K HN 0.057 nan 8.250 nan 0.000 0.513 167 K N 1.583 122.030 120.400 0.078 0.000 2.009 167 K HA -0.207 4.121 4.320 0.014 0.000 0.210 167 K C 0.726 177.464 176.600 0.230 0.000 1.049 167 K CA 2.109 58.489 56.287 0.154 0.000 0.929 167 K CB 0.102 32.683 32.500 0.136 0.000 0.714 167 K HN 0.003 nan 8.250 nan 0.000 0.440 168 D N 0.481 120.958 120.400 0.127 0.000 2.178 168 D HA -0.113 4.535 4.640 0.014 0.000 0.202 168 D C 1.689 178.062 176.300 0.122 0.000 0.974 168 D CA 1.098 55.163 54.000 0.109 0.000 0.841 168 D CB -0.024 40.793 40.800 0.028 0.000 0.953 168 D HN 0.334 nan 8.370 nan 0.000 0.478 169 E N -0.393 119.861 120.200 0.090 0.000 2.106 169 E HA -0.080 4.278 4.350 0.014 0.000 0.192 169 E C 2.032 178.678 176.600 0.076 0.000 0.984 169 E CA 1.115 57.557 56.400 0.071 0.000 0.806 169 E CB -0.292 29.437 29.700 0.048 0.000 0.750 169 E HN 0.170 nan 8.360 nan 0.000 0.458 170 T N -0.212 114.387 114.554 0.076 0.000 2.777 170 T HA -0.112 4.247 4.350 0.014 0.000 0.266 170 T C 1.327 176.015 174.700 -0.021 0.000 1.040 170 T CA 1.015 63.116 62.100 0.001 0.000 1.141 170 T CB -0.381 68.455 68.868 -0.053 0.000 0.868 170 T HN 0.186 nan 8.240 nan 0.000 0.444 171 Y N 1.188 121.509 120.300 0.034 0.000 2.242 171 Y HA 0.010 4.568 4.550 0.013 0.000 0.291 171 Y C 2.700 178.655 175.900 0.091 0.000 1.137 171 Y CA 0.944 59.078 58.100 0.057 0.000 1.181 171 Y CB -0.176 38.303 38.460 0.032 0.000 0.989 171 Y HN 0.018 nan 8.280 nan 0.000 0.527 172 R N -0.259 120.363 120.500 0.203 0.000 2.081 172 R HA -0.148 4.200 4.340 0.014 0.000 0.235 172 R C 2.191 178.602 176.300 0.185 0.000 1.131 172 R CA 1.722 57.919 56.100 0.163 0.000 0.960 172 R CB -0.269 30.087 30.300 0.093 0.000 0.856 172 R HN 0.172 nan 8.270 nan 0.000 0.436 173 S N 0.958 116.728 115.700 0.116 0.000 2.356 173 S HA -0.095 4.383 4.470 0.014 0.000 0.223 173 S C 1.885 176.530 174.600 0.075 0.000 1.032 173 S CA 1.228 59.478 58.200 0.083 0.000 1.005 173 S CB -0.205 63.021 63.200 0.043 0.000 0.867 173 S HN 0.273 nan 8.310 nan 0.000 0.449 174 L N 0.046 121.302 121.223 0.054 0.000 2.046 174 L HA -0.122 4.227 4.340 0.014 0.000 0.208 174 L C 2.254 179.177 176.870 0.090 0.000 1.077 174 L CA 1.447 56.307 54.840 0.033 0.000 0.747 174 L CB -0.518 41.522 42.059 -0.032 0.000 0.896 174 L HN 0.277 nan 8.230 nan 0.000 0.432 175 F N 1.180 121.151 119.950 0.035 0.000 2.102 175 F HA -0.286 4.249 4.527 0.014 0.000 0.298 175 F C 2.799 178.617 175.800 0.031 0.000 1.105 175 F CA 1.947 59.977 58.000 0.049 0.000 1.239 175 F CB -0.262 38.779 39.000 0.069 0.000 0.991 175 F HN 0.171 nan 8.300 nan 0.000 0.474 176 Q N -0.543 119.355 119.800 0.164 0.000 2.124 176 Q HA -0.240 4.108 4.340 0.014 0.000 0.202 176 Q C 1.569 177.521 176.000 -0.080 0.000 0.977 176 Q CA 1.909 57.737 55.803 0.041 0.000 0.850 176 Q CB -0.796 28.015 28.738 0.121 0.000 0.901 176 Q HN 0.441 nan 8.270 nan 0.000 0.429 177 D N 0.838 121.204 120.400 -0.058 0.000 2.137 177 D HA -0.021 4.627 4.640 0.014 0.000 0.202 177 D C 1.945 178.165 176.300 -0.134 0.000 0.970 177 D CA 0.867 54.818 54.000 -0.082 0.000 0.837 177 D CB 0.058 40.824 40.800 -0.057 0.000 0.981 177 D HN 0.262 nan 8.370 nan 0.000 0.475 178 L N -0.093 121.041 121.223 -0.148 0.000 2.162 178 L HA 0.065 4.414 4.340 0.014 0.000 0.205 178 L C 2.302 179.068 176.870 -0.172 0.000 1.086 178 L CA 0.653 55.407 54.840 -0.143 0.000 0.778 178 L CB -0.109 41.911 42.059 -0.064 0.000 0.928 178 L HN -0.038 nan 8.230 nan 0.000 0.446 179 E N 0.032 120.015 120.200 -0.361 0.000 2.079 179 E HA 0.041 4.399 4.350 0.014 0.000 0.191 179 E C 2.347 178.736 176.600 -0.351 0.000 0.961 179 E CA 0.669 56.792 56.400 -0.462 0.000 0.823 179 E CB 0.054 29.130 29.700 -1.039 0.000 0.789 179 E HN 0.354 nan 8.360 nan 0.000 0.459 180 L N 0.817 121.811 121.223 -0.381 0.000 2.044 180 L HA -0.072 4.277 4.340 0.014 0.000 0.205 180 L C 2.000 178.807 176.870 -0.106 0.000 1.075 180 L CA 0.968 55.701 54.840 -0.179 0.000 0.747 180 L CB -0.175 41.825 42.059 -0.099 0.000 0.903 180 L HN -0.064 nan 8.230 nan 0.000 0.435 181 K N 0.273 120.607 120.400 -0.110 0.000 2.374 181 K HA 0.081 4.409 4.320 0.014 0.000 0.196 181 K C 0.284 176.835 176.600 -0.081 0.000 1.023 181 K CA 0.002 56.242 56.287 -0.079 0.000 1.103 181 K CB 0.311 32.768 32.500 -0.073 0.000 0.848 181 K HN 0.180 nan 8.250 nan 0.000 0.528 182 K N 1.429 121.776 120.400 -0.088 0.000 3.071 182 K HA -0.201 4.127 4.320 0.014 0.000 0.265 182 K C -0.124 176.420 176.600 -0.093 0.000 1.060 182 K CA 0.541 56.795 56.287 -0.055 0.000 0.767 182 K CB -1.171 31.320 32.500 -0.014 0.000 1.241 182 K HN 0.142 nan 8.250 nan 0.000 0.486 183 E N 1.516 121.623 120.200 -0.155 0.000 2.392 183 E HA 0.023 4.381 4.350 0.014 0.000 0.264 183 E C 0.956 177.323 176.600 -0.387 0.000 1.024 183 E CA 0.233 56.493 56.400 -0.233 0.000 0.903 183 E CB 0.609 30.172 29.700 -0.228 0.000 0.963 183 E HN 0.375 nan 8.360 nan 0.000 0.432 184 R N 2.363 122.613 120.500 -0.417 0.000 2.531 184 R HA 0.344 4.692 4.340 0.014 0.000 0.316 184 R C -0.044 175.916 176.300 -0.567 0.000 0.955 184 R CA -0.384 55.387 56.100 -0.549 0.000 1.120 184 R CB 0.516 30.735 30.300 -0.135 0.000 1.361 184 R HN 0.127 nan 8.270 nan 0.000 0.534 185 R N 1.297 121.436 120.500 -0.601 0.000 2.295 185 R HA 0.510 4.858 4.340 0.014 0.000 0.324 185 R C -1.255 174.717 176.300 -0.546 0.000 0.968 185 R CA -0.624 54.972 56.100 -0.839 0.000 0.837 185 R CB 2.520 31.863 30.300 -1.594 0.000 1.133 185 R HN -0.113 nan 8.270 nan 0.000 0.450 186 V N 5.362 125.076 119.914 -0.333 0.000 2.623 186 V HA 0.428 4.556 4.120 0.014 0.000 0.304 186 V C -0.241 175.925 176.094 0.120 0.000 1.054 186 V CA -0.716 61.529 62.300 -0.091 0.000 0.882 186 V CB 2.119 33.842 31.823 -0.166 0.000 1.002 186 V HN 0.661 nan 8.190 nan 0.000 0.424 187 I N 5.492 126.123 120.570 0.100 0.000 2.359 187 I HA 0.456 4.634 4.170 0.014 0.000 0.294 187 I C -0.695 175.353 176.117 -0.115 0.000 0.987 187 I CA -0.506 60.778 61.300 -0.027 0.000 1.225 187 I CB 1.611 39.478 38.000 -0.221 0.000 1.366 187 I HN 0.376 nan 8.210 nan 0.000 0.466 188 L N 5.779 126.995 121.223 -0.012 0.000 2.295 188 L HA 0.370 4.719 4.340 0.014 0.000 0.281 188 L C -0.512 176.349 176.870 -0.015 0.000 1.018 188 L CA -0.384 54.464 54.840 0.015 0.000 0.841 188 L CB 1.013 43.147 42.059 0.125 0.000 1.218 188 L HN 0.505 nan 8.230 nan 0.000 0.424 189 D N 4.338 124.706 120.400 -0.053 0.000 2.485 189 D HA 0.462 5.110 4.640 0.014 0.000 0.229 189 D C -0.770 175.595 176.300 0.109 0.000 1.101 189 D CA -0.172 53.855 54.000 0.045 0.000 0.906 189 D CB 0.880 41.753 40.800 0.121 0.000 1.019 189 D HN 0.625 nan 8.370 nan 0.000 0.516 190 C N 1.290 120.652 119.300 0.104 0.000 3.320 190 C HA 0.599 5.067 4.460 0.014 0.000 0.335 190 C C 0.114 175.174 174.990 0.117 0.000 1.430 190 C CA -1.132 57.945 59.018 0.099 0.000 1.271 190 C CB 0.721 28.506 27.740 0.075 0.000 1.609 190 C HN 0.542 nan 8.230 nan 0.000 0.457 191 E N 0.551 120.815 120.200 0.107 0.000 2.452 191 E HA 0.088 4.446 4.350 0.014 0.000 0.261 191 E C 1.227 177.904 176.600 0.129 0.000 0.987 191 E CA 0.118 56.591 56.400 0.123 0.000 0.926 191 E CB 0.673 30.428 29.700 0.092 0.000 0.934 191 E HN 0.637 nan 8.360 nan 0.000 0.452 192 R N 3.042 123.644 120.500 0.170 0.000 2.105 192 R HA -0.178 4.170 4.340 0.014 0.000 0.239 192 R C 1.058 177.427 176.300 0.116 0.000 1.135 192 R CA 2.365 58.567 56.100 0.169 0.000 0.967 192 R CB -0.211 30.229 30.300 0.234 0.000 0.861 192 R HN 0.685 nan 8.270 nan 0.000 0.442 193 D N -0.758 119.702 120.400 0.100 0.000 2.336 193 D HA -0.056 4.593 4.640 0.014 0.000 0.229 193 D C 0.580 176.908 176.300 0.046 0.000 1.061 193 D CA 0.549 54.590 54.000 0.069 0.000 0.875 193 D CB -0.016 40.824 40.800 0.066 0.000 0.904 193 D HN 0.292 nan 8.370 nan 0.000 0.525 194 K N -0.094 120.336 120.400 0.050 0.000 2.353 194 K HA 0.136 4.465 4.320 0.014 0.000 0.195 194 K C 1.644 178.252 176.600 0.013 0.000 1.031 194 K CA -0.077 56.227 56.287 0.029 0.000 1.079 194 K CB 0.873 33.394 32.500 0.036 0.000 0.857 194 K HN -0.031 nan 8.250 nan 0.000 0.535 195 V N 2.123 122.051 119.914 0.023 0.000 2.255 195 V HA -0.327 3.801 4.120 0.014 0.000 0.247 195 V C 1.512 177.551 176.094 -0.091 0.000 1.051 195 V CA 2.110 64.412 62.300 0.004 0.000 1.018 195 V CB -0.569 31.289 31.823 0.058 0.000 0.641 195 V HN 0.382 nan 8.190 nan 0.000 0.445 196 N N -0.103 118.525 118.700 -0.119 0.000 2.223 196 N HA -0.159 4.589 4.740 0.014 0.000 0.185 196 N C 1.463 176.881 175.510 -0.155 0.000 1.016 196 N CA 1.346 54.263 53.050 -0.221 0.000 0.863 196 N CB -0.200 38.171 38.487 -0.193 0.000 0.983 196 N HN 0.486 nan 8.380 nan 0.000 0.429 197 D N 0.524 120.877 120.400 -0.080 0.000 2.117 197 D HA -0.068 4.581 4.640 0.014 0.000 0.198 197 D C 1.882 178.159 176.300 -0.038 0.000 0.982 197 D CA 0.766 54.739 54.000 -0.044 0.000 0.828 197 D CB -0.135 40.657 40.800 -0.014 0.000 0.967 197 D HN 0.318 nan 8.370 nan 0.000 0.464 198 I N 0.355 120.900 120.570 -0.041 0.000 2.202 198 I HA -0.199 3.979 4.170 0.014 0.000 0.242 198 I C 2.407 178.507 176.117 -0.029 0.000 1.091 198 I CA 0.500 61.783 61.300 -0.029 0.000 1.368 198 I CB -0.136 37.857 38.000 -0.012 0.000 1.058 198 I HN -0.126 nan 8.210 nan 0.000 0.410 199 V N 0.938 120.795 119.914 -0.094 0.000 2.332 199 V HA -0.317 3.811 4.120 0.014 0.000 0.248 199 V C 2.082 178.131 176.094 -0.075 0.000 1.055 199 V CA 2.033 64.251 62.300 -0.136 0.000 1.038 199 V CB -0.702 30.845 31.823 -0.461 0.000 0.651 199 V HN 0.406 nan 8.190 nan 0.000 0.450 200 D N -0.595 119.744 120.400 -0.102 0.000 2.123 200 D HA -0.165 4.484 4.640 0.014 0.000 0.196 200 D C 2.376 178.688 176.300 0.021 0.000 0.992 200 D CA 1.072 55.041 54.000 -0.051 0.000 0.833 200 D CB -0.213 40.557 40.800 -0.050 0.000 0.954 200 D HN 0.398 nan 8.370 nan 0.000 0.455 201 Q N 0.257 120.079 119.800 0.037 0.000 2.079 201 Q HA -0.050 4.299 4.340 0.014 0.000 0.200 201 Q C 2.580 178.640 176.000 0.100 0.000 0.974 201 Q CA 0.406 56.262 55.803 0.088 0.000 0.840 201 Q CB -0.656 28.114 28.738 0.053 0.000 0.898 201 Q HN 0.224 nan 8.270 nan 0.000 0.430 202 V N 1.609 121.581 119.914 0.096 0.000 2.332 202 V HA -0.247 3.882 4.120 0.014 0.000 0.248 202 V C 2.310 178.529 176.094 0.208 0.000 1.055 202 V CA 1.311 63.713 62.300 0.169 0.000 1.038 202 V CB -0.511 31.474 31.823 0.270 0.000 0.651 202 V HN 0.288 nan 8.190 nan 0.000 0.450 203 I N 1.124 121.792 120.570 0.164 0.000 2.394 203 I HA -0.175 4.003 4.170 0.014 0.000 0.251 203 I C 2.716 178.881 176.117 0.081 0.000 1.136 203 I CA 2.312 63.680 61.300 0.113 0.000 1.425 203 I CB -1.559 36.476 38.000 0.059 0.000 1.079 203 I HN 0.577 nan 8.210 nan 0.000 0.425 204 T N -1.718 112.891 114.554 0.093 0.000 3.023 204 T HA 0.044 4.403 4.350 0.014 0.000 0.266 204 T C 1.812 176.585 174.700 0.121 0.000 1.093 204 T CA 0.683 62.838 62.100 0.090 0.000 1.129 204 T CB -0.246 68.680 68.868 0.097 0.000 0.899 204 T HN 0.264 nan 8.240 nan 0.000 0.491 205 I N 0.823 121.486 120.570 0.155 0.000 2.731 205 I HA 0.312 4.491 4.170 0.014 0.000 0.260 205 I C 2.014 178.218 176.117 0.145 0.000 1.138 205 I CA 0.165 61.580 61.300 0.192 0.000 1.461 205 I CB -0.379 37.750 38.000 0.215 0.000 1.128 205 I HN 0.366 nan 8.210 nan 0.000 0.438 206 G N 0.594 109.482 108.800 0.145 0.000 2.510 206 G HA2 0.376 4.345 3.960 0.014 0.000 0.280 206 G HA3 0.376 4.345 3.960 0.014 0.000 0.280 206 G C -0.618 174.307 174.900 0.041 0.000 1.386 206 G CA -0.162 45.032 45.100 0.157 0.000 1.047 206 G HN 0.019 nan 8.290 nan 0.000 0.527 207 K N -1.804 118.601 120.400 0.008 0.000 2.532 207 K HA 0.344 4.673 4.320 0.014 0.000 0.265 207 K C -0.670 175.792 176.600 -0.231 0.000 0.948 207 K CA -0.854 55.307 56.287 -0.209 0.000 0.842 207 K CB 0.966 33.273 32.500 -0.323 0.000 1.392 207 K HN 0.645 nan 8.250 nan 0.000 0.436 208 H N 0.510 119.520 119.070 -0.101 0.000 2.713 208 H HA -0.131 4.433 4.556 0.014 0.000 0.311 208 H C 1.042 176.163 175.328 -0.344 0.000 1.175 208 H CA 0.939 56.908 56.048 -0.131 0.000 1.143 208 H CB -2.109 27.626 29.762 -0.045 0.000 1.434 208 H HN 0.487 nan 8.280 nan 0.000 0.418 209 V N -1.989 117.659 119.914 -0.443 0.000 2.759 209 V HA -0.163 3.965 4.120 0.014 0.000 0.256 209 V C 2.195 177.981 176.094 -0.514 0.000 1.080 209 V CA 1.760 63.475 62.300 -0.974 0.000 1.101 209 V CB -0.226 31.256 31.823 -0.569 0.000 0.698 209 V HN 0.267 nan 8.190 nan 0.000 0.477 210 K N 1.242 121.523 120.400 -0.198 0.000 2.281 210 K HA -0.022 4.307 4.320 0.014 0.000 0.203 210 K C 1.994 178.580 176.600 -0.023 0.000 1.046 210 K CA 1.357 57.610 56.287 -0.056 0.000 0.938 210 K CB -0.478 32.012 32.500 -0.016 0.000 0.737 210 K HN 0.662 nan 8.250 nan 0.000 0.458 211 G N -0.204 108.573 108.800 -0.037 0.000 2.985 211 G HA2 -0.066 3.903 3.960 0.014 0.000 0.209 211 G HA3 -0.066 3.903 3.960 0.014 0.000 0.209 211 G C 0.041 175.046 174.900 0.176 0.000 1.165 211 G CA -0.190 44.942 45.100 0.053 0.000 0.776 211 G HN 0.029 nan 8.290 nan 0.000 0.541 212 Y N 0.192 120.472 120.300 -0.033 0.000 2.426 212 Y HA 0.278 4.836 4.550 0.014 0.000 0.344 212 Y C 0.346 176.194 175.900 -0.085 0.000 1.256 212 Y CA -1.292 56.720 58.100 -0.147 0.000 1.451 212 Y CB 0.297 38.567 38.460 -0.316 0.000 1.342 212 Y HN 0.227 nan 8.280 nan 0.000 0.600 213 H N 2.078 121.072 119.070 -0.128 0.000 2.906 213 H HA 0.346 4.910 4.556 0.014 0.000 0.324 213 H C -1.646 173.666 175.328 -0.027 0.000 0.973 213 H CA -0.617 55.415 56.048 -0.027 0.000 1.321 213 H CB 0.461 30.247 29.762 0.040 0.000 1.535 213 H HN 0.553 nan 8.280 nan 0.000 0.518 214 Y N 4.544 125.085 120.300 0.402 0.000 2.334 214 Y HA 0.303 4.861 4.550 0.014 0.000 0.328 214 Y C 0.238 176.244 175.900 0.177 0.000 1.130 214 Y CA -0.676 57.581 58.100 0.262 0.000 1.163 214 Y CB 1.183 39.812 38.460 0.282 0.000 1.207 214 Y HN 0.455 nan 8.280 nan 0.000 0.471 215 I N 4.443 125.158 120.570 0.242 0.000 2.362 215 I HA 0.289 4.467 4.170 0.014 0.000 0.289 215 I C -0.644 175.575 176.117 0.171 0.000 0.994 215 I CA -0.495 60.851 61.300 0.075 0.000 1.158 215 I CB 1.114 39.034 38.000 -0.133 0.000 1.315 215 I HN 0.460 nan 8.210 nan 0.000 0.451 216 I N 6.429 127.129 120.570 0.216 0.000 2.294 216 I HA 0.212 4.391 4.170 0.014 0.000 0.295 216 I C 0.746 177.054 176.117 0.318 0.000 1.098 216 I CA -0.142 61.320 61.300 0.271 0.000 1.277 216 I CB 0.919 39.137 38.000 0.363 0.000 1.434 216 I HN 0.616 nan 8.210 nan 0.000 0.498 217 A N 7.188 130.143 122.820 0.225 0.000 2.915 217 A HA 0.325 4.653 4.320 0.014 0.000 0.292 217 A C -0.015 177.638 177.584 0.115 0.000 1.632 217 A CA -0.052 52.095 52.037 0.183 0.000 1.337 217 A CB -0.373 18.658 19.000 0.052 0.000 1.111 217 A HN 0.796 nan 8.150 nan 0.000 0.569 218 N N 1.725 120.515 118.700 0.150 0.000 2.815 218 N HA 0.166 4.915 4.740 0.014 0.000 0.253 218 N C -0.381 175.109 175.510 -0.033 0.000 1.202 218 N CA -0.562 52.522 53.050 0.057 0.000 0.925 218 N CB 1.061 39.637 38.487 0.149 0.000 1.622 218 N HN 0.225 nan 8.380 nan 0.000 0.497 219 L N 0.927 121.908 121.223 -0.404 0.000 2.591 219 L HA 0.291 4.640 4.340 0.014 0.000 0.228 219 L C 1.335 177.967 176.870 -0.396 0.000 1.133 219 L CA 0.393 54.930 54.840 -0.505 0.000 0.880 219 L CB 0.240 41.821 42.059 -0.798 0.000 1.033 219 L HN 0.613 nan 8.230 nan 0.000 0.450 220 G N -1.536 107.156 108.800 -0.179 0.000 4.928 220 G HA2 0.063 4.031 3.960 0.014 0.000 0.321 220 G HA3 0.063 4.031 3.960 0.014 0.000 0.321 220 G C 0.422 175.474 174.900 0.254 0.000 1.455 220 G CA -0.412 44.788 45.100 0.167 0.000 1.081 220 G HN -0.004 nan 8.290 nan 0.000 0.569 221 F N 2.156 122.163 119.950 0.095 0.000 2.087 221 F HA -0.188 4.347 4.527 0.014 0.000 0.299 221 F C 2.600 178.465 175.800 0.108 0.000 1.100 221 F CA 2.405 60.458 58.000 0.089 0.000 1.226 221 F CB 0.045 39.073 39.000 0.046 0.000 0.983 221 F HN 0.341 nan 8.300 nan 0.000 0.479 222 T N -3.542 111.104 114.554 0.155 0.000 3.163 222 T HA 0.103 4.462 4.350 0.014 0.000 0.252 222 T C 1.080 175.830 174.700 0.083 0.000 1.056 222 T CA 0.333 62.453 62.100 0.034 0.000 0.947 222 T CB -0.437 68.509 68.868 0.130 0.000 1.016 222 T HN 0.083 nan 8.240 nan 0.000 0.554 223 D N 1.861 122.343 120.400 0.136 0.000 2.264 223 D HA 0.157 4.806 4.640 0.014 0.000 0.208 223 D C 1.195 177.558 176.300 0.104 0.000 0.966 223 D CA 0.807 54.904 54.000 0.161 0.000 0.864 223 D CB -0.148 40.789 40.800 0.227 0.000 0.933 223 D HN 0.666 nan 8.370 nan 0.000 0.499 224 G N -0.601 108.234 108.800 0.058 0.000 2.600 224 G HA2 0.263 4.231 3.960 0.014 0.000 0.303 224 G HA3 0.263 4.231 3.960 0.014 0.000 0.303 224 G C -0.756 174.145 174.900 0.003 0.000 1.253 224 G CA -0.663 44.460 45.100 0.039 0.000 0.974 224 G HN -0.195 nan 8.290 nan 0.000 0.483 225 D N 0.130 120.537 120.400 0.012 0.000 2.493 225 D HA 0.042 4.691 4.640 0.014 0.000 0.240 225 D C -0.165 176.149 176.300 0.024 0.000 1.142 225 D CA 0.943 54.947 54.000 0.008 0.000 0.872 225 D CB 1.348 42.156 40.800 0.014 0.000 1.173 225 D HN 0.010 nan 8.370 nan 0.000 0.467 226 L N 4.404 125.627 121.223 -0.000 0.000 2.337 226 L HA 0.331 4.679 4.340 0.014 0.000 0.269 226 L C -0.430 176.482 176.870 0.071 0.000 1.018 226 L CA -0.398 54.459 54.840 0.028 0.000 0.876 226 L CB 0.632 42.569 42.059 -0.202 0.000 1.236 226 L HN 0.121 nan 8.230 nan 0.000 0.436 227 L N 3.497 124.831 121.223 0.184 0.000 2.342 227 L HA 0.401 4.749 4.340 0.014 0.000 0.276 227 L C 1.074 178.086 176.870 0.237 0.000 0.997 227 L CA -0.701 54.222 54.840 0.139 0.000 0.838 227 L CB 1.758 43.866 42.059 0.082 0.000 1.224 227 L HN 0.494 nan 8.230 nan 0.000 0.416 228 K N 1.664 122.159 120.400 0.158 0.000 2.144 228 K HA -0.249 4.080 4.320 0.014 0.000 0.209 228 K C 1.824 178.537 176.600 0.188 0.000 1.047 228 K CA 2.041 58.431 56.287 0.170 0.000 0.927 228 K CB -0.318 32.231 32.500 0.082 0.000 0.716 228 K HN 0.688 nan 8.250 nan 0.000 0.454 229 I N -0.196 120.445 120.570 0.118 0.000 2.264 229 I HA -0.271 3.907 4.170 0.014 0.000 0.248 229 I C 1.903 178.056 176.117 0.060 0.000 1.111 229 I CA 1.522 62.868 61.300 0.076 0.000 1.382 229 I CB -0.725 37.301 38.000 0.044 0.000 1.060 229 I HN 0.062 nan 8.210 nan 0.000 0.418 230 Q N -0.026 119.806 119.800 0.054 0.000 2.224 230 Q HA -0.031 4.317 4.340 0.014 0.000 0.203 230 Q C 1.535 177.413 176.000 -0.202 0.000 0.970 230 Q CA 1.388 57.139 55.803 -0.086 0.000 0.865 230 Q CB -0.223 28.426 28.738 -0.149 0.000 0.922 230 Q HN 0.589 nan 8.270 nan 0.000 0.445 231 F N -0.653 119.285 119.950 -0.019 0.000 2.732 231 F HA 0.245 4.781 4.527 0.014 0.000 0.303 231 F C 1.341 177.183 175.800 0.070 0.000 1.110 231 F CA 0.300 58.298 58.000 -0.002 0.000 1.355 231 F CB 0.603 39.605 39.000 0.004 0.000 1.081 231 F HN 0.083 nan 8.300 nan 0.000 0.565 232 G N 0.452 109.341 108.800 0.148 0.000 2.203 232 G HA2 -0.133 3.835 3.960 0.014 0.000 0.263 232 G HA3 -0.133 3.835 3.960 0.014 0.000 0.263 232 G C 1.257 176.213 174.900 0.094 0.000 1.012 232 G CA 0.218 45.371 45.100 0.089 0.000 0.749 232 G HN 1.141 nan 8.290 nan 0.000 0.512 233 G N -2.069 106.812 108.800 0.135 0.000 2.176 233 G HA2 0.192 4.160 3.960 0.014 0.000 0.253 233 G HA3 0.192 4.160 3.960 0.014 0.000 0.253 233 G C 0.917 175.882 174.900 0.108 0.000 0.979 233 G CA 1.112 46.271 45.100 0.098 0.000 0.641 233 G HN 2.278 nan 8.290 nan 0.000 0.530 234 A N -0.218 122.719 122.820 0.194 0.000 2.327 234 A HA 0.620 4.948 4.320 0.014 0.000 0.255 234 A C 0.527 178.196 177.584 0.142 0.000 1.099 234 A CA 0.273 52.441 52.037 0.218 0.000 0.801 234 A CB 0.186 19.466 19.000 0.467 0.000 1.062 234 A HN 0.477 nan 8.150 nan 0.000 0.496 235 N N -0.986 117.754 118.700 0.068 0.000 2.530 235 N HA 0.467 5.215 4.740 0.014 0.000 0.273 235 N C -0.988 174.586 175.510 0.106 0.000 1.173 235 N CA 0.055 53.062 53.050 -0.070 0.000 0.967 235 N CB 1.209 39.432 38.487 -0.441 0.000 1.109 235 N HN 0.321 nan 8.380 nan 0.000 0.453 236 V N 0.756 120.699 119.914 0.048 0.000 2.623 236 V HA 0.521 4.649 4.120 0.014 0.000 0.304 236 V C -0.425 175.772 176.094 0.172 0.000 1.054 236 V CA -0.704 61.677 62.300 0.136 0.000 0.882 236 V CB 1.698 33.373 31.823 -0.246 0.000 1.002 236 V HN 0.641 nan 8.190 nan 0.000 0.424 237 S N 1.870 117.667 115.700 0.161 0.000 2.600 237 S HA 1.009 5.487 4.470 0.014 0.000 0.300 237 S C 0.235 174.567 174.600 -0.446 0.000 1.087 237 S CA -0.082 58.024 58.200 -0.157 0.000 0.965 237 S CB 2.218 65.440 63.200 0.038 0.000 1.089 237 S HN 1.305 nan 8.310 nan 0.000 0.496 238 G N 0.258 108.411 108.800 -1.079 0.000 2.494 238 G HA2 0.637 4.605 3.960 0.014 0.000 0.308 238 G HA3 0.637 4.605 3.960 0.014 0.000 0.308 238 G C -2.284 171.880 174.900 -1.226 0.000 1.263 238 G CA -0.618 43.864 45.100 -1.031 0.000 0.840 238 G HN 0.456 nan 8.290 nan 0.000 0.479 239 F N -0.414 119.389 119.950 -0.246 0.000 2.576 239 F HA 0.795 5.331 4.527 0.015 0.000 0.313 239 F C -0.048 175.723 175.800 -0.047 0.000 1.078 239 F CA -0.724 57.182 58.000 -0.157 0.000 0.921 239 F CB 2.919 41.830 39.000 -0.148 0.000 1.232 239 F HN 0.494 nan 8.300 nan 0.000 0.459 240 Q N 2.302 122.185 119.800 0.138 0.000 2.268 240 Q HA 0.505 4.853 4.340 0.014 0.000 0.266 240 Q C -0.514 175.525 176.000 0.064 0.000 1.006 240 Q CA -0.412 55.459 55.803 0.112 0.000 0.824 240 Q CB 1.839 30.663 28.738 0.143 0.000 1.306 240 Q HN 0.722 nan 8.270 nan 0.000 0.424 241 I N -0.018 120.564 120.570 0.021 0.000 4.070 241 I HA 0.405 4.583 4.170 0.014 0.000 0.328 241 I C -0.319 175.773 176.117 -0.042 0.000 1.298 241 I CA -0.262 61.040 61.300 0.003 0.000 1.173 241 I CB 0.950 38.939 38.000 -0.019 0.000 1.051 241 I HN 0.206 nan 8.210 nan 0.000 0.409 242 V N 3.494 123.358 119.914 -0.083 0.000 2.348 242 V HA 0.275 4.403 4.120 0.014 0.000 0.270 242 V C -0.718 175.164 176.094 -0.354 0.000 1.037 242 V CA -0.235 61.916 62.300 -0.249 0.000 0.872 242 V CB 0.955 32.578 31.823 -0.334 0.000 1.002 242 V HN 0.189 nan 8.190 nan 0.000 0.464 243 D N 3.785 124.015 120.400 -0.283 0.000 2.412 243 D HA 0.228 4.876 4.640 0.014 0.000 0.224 243 D C 0.384 176.563 176.300 -0.201 0.000 1.093 243 D CA -0.334 53.563 54.000 -0.172 0.000 0.850 243 D CB 1.054 41.810 40.800 -0.073 0.000 1.046 243 D HN 0.499 nan 8.370 nan 0.000 0.507 244 Y N 1.446 121.766 120.300 0.033 0.000 2.616 244 Y HA -0.048 4.510 4.550 0.014 0.000 0.296 244 Y C 1.642 177.560 175.900 0.029 0.000 1.154 244 Y CA 0.358 58.478 58.100 0.033 0.000 1.325 244 Y CB 0.244 38.730 38.460 0.043 0.000 1.007 244 Y HN 0.368 nan 8.280 nan 0.000 0.542 245 D N -0.561 119.910 120.400 0.118 0.000 2.289 245 D HA -0.063 4.586 4.640 0.014 0.000 0.207 245 D C -0.014 176.310 176.300 0.039 0.000 0.966 245 D CA 0.616 54.661 54.000 0.075 0.000 0.868 245 D CB -0.225 40.608 40.800 0.056 0.000 0.943 245 D HN 0.214 nan 8.370 nan 0.000 0.514 246 D N 0.111 120.518 120.400 0.012 0.000 2.458 246 D HA -0.032 4.616 4.640 0.014 0.000 0.243 246 D C 1.515 177.826 176.300 0.019 0.000 1.146 246 D CA 0.094 54.092 54.000 -0.003 0.000 0.877 246 D CB 1.125 41.904 40.800 -0.036 0.000 1.176 246 D HN -0.041 nan 8.370 nan 0.000 0.461 247 S N 2.621 118.334 115.700 0.021 0.000 2.383 247 S HA -0.234 4.245 4.470 0.014 0.000 0.229 247 S C 1.852 176.479 174.600 0.045 0.000 1.030 247 S CA 0.425 58.645 58.200 0.033 0.000 1.002 247 S CB -0.244 62.972 63.200 0.026 0.000 0.829 247 S HN 0.437 nan 8.310 nan 0.000 0.467 248 L N 1.647 122.893 121.223 0.038 0.000 2.046 248 L HA 0.030 4.378 4.340 0.014 0.000 0.208 248 L C 2.542 179.456 176.870 0.072 0.000 1.077 248 L CA 1.404 56.280 54.840 0.060 0.000 0.747 248 L CB -0.751 41.336 42.059 0.047 0.000 0.896 248 L HN 0.275 nan 8.230 nan 0.000 0.432 249 V N -0.840 119.091 119.914 0.028 0.000 2.379 249 V HA -0.192 3.937 4.120 0.014 0.000 0.245 249 V C 2.620 178.800 176.094 0.143 0.000 1.044 249 V CA 1.488 63.800 62.300 0.020 0.000 1.036 249 V CB -0.684 31.071 31.823 -0.113 0.000 0.664 249 V HN 0.687 nan 8.190 nan 0.000 0.453 250 S N -0.154 115.621 115.700 0.124 0.000 2.382 250 S HA -0.189 4.289 4.470 0.014 0.000 0.228 250 S C 1.967 176.633 174.600 0.109 0.000 1.027 250 S CA 0.878 59.162 58.200 0.140 0.000 0.991 250 S CB -0.348 62.914 63.200 0.104 0.000 0.823 250 S HN 0.426 nan 8.310 nan 0.000 0.469 251 K N 1.103 121.560 120.400 0.094 0.000 2.057 251 K HA 0.036 4.365 4.320 0.014 0.000 0.207 251 K C 1.739 178.383 176.600 0.073 0.000 1.049 251 K CA 1.191 57.519 56.287 0.069 0.000 0.931 251 K CB -0.977 31.562 32.500 0.064 0.000 0.714 251 K HN 0.548 nan 8.250 nan 0.000 0.440 252 F N 2.056 121.988 119.950 -0.029 0.000 2.095 252 F HA -0.213 4.322 4.527 0.014 0.000 0.298 252 F C 1.944 177.731 175.800 -0.022 0.000 1.104 252 F CA 1.317 59.268 58.000 -0.082 0.000 1.232 252 F CB -0.096 38.776 39.000 -0.213 0.000 0.987 252 F HN -0.144 nan 8.300 nan 0.000 0.475 253 I N 0.708 121.349 120.570 0.118 0.000 2.394 253 I HA -0.226 3.952 4.170 0.014 0.000 0.251 253 I C 2.214 178.323 176.117 -0.014 0.000 1.136 253 I CA 1.365 62.716 61.300 0.085 0.000 1.425 253 I CB -1.395 36.742 38.000 0.228 0.000 1.079 253 I HN 0.340 nan 8.210 nan 0.000 0.425 254 E N 0.298 120.484 120.200 -0.023 0.000 2.118 254 E HA -0.268 4.090 4.350 0.014 0.000 0.195 254 E C 2.276 178.808 176.600 -0.114 0.000 0.992 254 E CA 1.204 57.572 56.400 -0.053 0.000 0.804 254 E CB -0.048 29.633 29.700 -0.031 0.000 0.741 254 E HN 0.227 nan 8.360 nan 0.000 0.458 255 R N 0.575 120.976 120.500 -0.165 0.000 2.062 255 R HA -0.095 4.253 4.340 0.014 0.000 0.226 255 R C 1.967 178.107 176.300 -0.267 0.000 1.125 255 R CA 1.249 57.219 56.100 -0.216 0.000 0.966 255 R CB -0.647 29.512 30.300 -0.235 0.000 0.861 255 R HN 0.376 nan 8.270 nan 0.000 0.433 256 W N 1.365 122.306 121.300 -0.598 0.000 2.374 256 W HA -0.139 4.529 4.660 0.013 0.000 0.288 256 W C 1.400 177.707 176.519 -0.353 0.000 1.218 256 W CA 1.860 58.859 57.345 -0.577 0.000 1.245 256 W CB -0.340 28.638 29.460 -0.803 0.000 1.126 256 W HN 0.312 nan 8.180 nan 0.000 0.545 257 S N -0.274 115.328 115.700 -0.164 0.000 2.507 257 S HA -0.162 4.317 4.470 0.014 0.000 0.235 257 S C 1.474 175.714 174.600 -0.599 0.000 0.988 257 S CA 1.554 59.585 58.200 -0.281 0.000 0.944 257 S CB -0.826 62.284 63.200 -0.150 0.000 0.762 257 S HN 0.301 nan 8.310 nan 0.000 0.526 258 T N -1.038 113.244 114.554 -0.453 0.000 3.044 258 T HA 0.419 4.777 4.350 0.014 0.000 0.260 258 T C 0.412 174.995 174.700 -0.195 0.000 1.019 258 T CA -0.561 61.304 62.100 -0.392 0.000 0.921 258 T CB -0.469 68.272 68.868 -0.212 0.000 1.053 258 T HN 0.300 nan 8.240 nan 0.000 0.533 259 L N 2.501 123.539 121.223 -0.308 0.000 2.490 259 L HA 0.230 4.578 4.340 0.014 0.000 0.274 259 L C 0.894 177.773 176.870 0.015 0.000 1.201 259 L CA -0.200 54.463 54.840 -0.296 0.000 0.869 259 L CB 0.407 42.027 42.059 -0.732 0.000 1.123 259 L HN 0.297 nan 8.230 nan 0.000 0.484 260 E N 3.300 123.575 120.200 0.124 0.000 2.344 260 E HA -0.072 4.286 4.350 0.014 0.000 0.270 260 E C 0.576 177.215 176.600 0.066 0.000 1.021 260 E CA -0.006 56.451 56.400 0.094 0.000 0.887 260 E CB 1.112 30.855 29.700 0.073 0.000 0.997 260 E HN 0.509 nan 8.360 nan 0.000 0.429 261 E N 4.149 124.316 120.200 -0.054 0.000 2.208 261 E HA -0.145 4.214 4.350 0.014 0.000 0.193 261 E C 1.058 177.633 176.600 -0.041 0.000 0.988 261 E CA 0.782 57.151 56.400 -0.052 0.000 0.828 261 E CB 0.342 29.985 29.700 -0.095 0.000 0.763 261 E HN 0.411 nan 8.360 nan 0.000 0.478 262 K N 0.426 120.791 120.400 -0.058 0.000 2.025 262 K HA -0.168 4.161 4.320 0.014 0.000 0.207 262 K C 2.107 178.648 176.600 -0.098 0.000 1.049 262 K CA 1.191 57.440 56.287 -0.064 0.000 0.933 262 K CB -0.158 32.303 32.500 -0.064 0.000 0.714 262 K HN 0.032 nan 8.250 nan 0.000 0.438 263 E N 0.049 120.165 120.200 -0.140 0.000 2.107 263 E HA -0.119 4.239 4.350 0.014 0.000 0.191 263 E C -0.244 176.017 176.600 -0.564 0.000 0.982 263 E CA 1.044 57.234 56.400 -0.350 0.000 0.809 263 E CB 0.134 29.591 29.700 -0.404 0.000 0.756 263 E HN 0.237 nan 8.360 nan 0.000 0.459 264 Y N 0.235 120.471 120.300 -0.107 0.000 2.748 264 Y HA 0.386 4.945 4.550 0.014 0.000 0.359 264 Y C -2.270 173.555 175.900 -0.126 0.000 1.030 264 Y CA -3.247 54.768 58.100 -0.142 0.000 1.169 264 Y CB 1.059 39.361 38.460 -0.262 0.000 1.127 264 Y HN -0.051 nan 8.280 nan 0.000 0.644 265 P HA 0.032 nan 4.420 nan 0.000 0.262 265 P C 1.052 178.418 177.300 0.109 0.000 1.182 265 P CA 1.759 64.894 63.100 0.059 0.000 0.761 265 P CB 0.740 32.484 31.700 0.074 0.000 0.795 266 G N 1.403 110.265 108.800 0.104 0.000 2.199 266 G HA2 -0.191 3.777 3.960 0.014 0.000 0.254 266 G HA3 -0.191 3.777 3.960 0.014 0.000 0.254 266 G C 0.537 175.559 174.900 0.204 0.000 0.982 266 G CA 0.182 45.401 45.100 0.197 0.000 0.632 266 G HN 0.838 nan 8.290 nan 0.000 0.529 267 A N -1.499 121.229 122.820 -0.153 0.000 2.388 267 A HA 0.715 5.044 4.320 0.014 0.000 0.280 267 A C 0.965 178.349 177.584 -0.332 0.000 1.377 267 A CA 1.032 52.593 52.037 -0.792 0.000 0.863 267 A CB 0.051 18.150 19.000 -1.501 0.000 1.416 267 A HN 1.834 nan 8.150 nan 0.000 0.517 268 H N -1.661 117.047 119.070 -0.603 0.000 2.862 268 H HA -0.145 4.419 4.556 0.014 0.000 0.290 268 H C 0.062 175.341 175.328 -0.081 0.000 1.211 268 H CA 1.032 56.923 56.048 -0.262 0.000 1.140 268 H CB -1.589 28.070 29.762 -0.173 0.000 1.341 268 H HN 1.041 nan 8.280 nan 0.000 0.392 269 T N -4.360 110.235 114.554 0.069 0.000 2.930 269 T HA 0.761 5.119 4.350 0.014 0.000 0.290 269 T C 1.111 175.936 174.700 0.207 0.000 1.052 269 T CA -0.506 61.713 62.100 0.198 0.000 1.017 269 T CB 2.093 71.155 68.868 0.323 0.000 1.137 269 T HN 0.327 nan 8.240 nan 0.000 0.511 270 A N 0.827 123.710 122.820 0.106 0.000 2.218 270 A HA 0.422 4.750 4.320 0.014 0.000 0.209 270 A C 1.217 178.783 177.584 -0.030 0.000 1.168 270 A CA 0.674 52.729 52.037 0.030 0.000 0.804 270 A CB -0.695 18.279 19.000 -0.044 0.000 0.834 270 A HN 1.161 nan 8.150 nan 0.000 0.482 271 T N -1.848 112.740 114.554 0.057 0.000 2.916 271 T HA 0.669 5.028 4.350 0.014 0.000 0.292 271 T C -0.769 174.061 174.700 0.216 0.000 1.064 271 T CA -0.695 61.444 62.100 0.065 0.000 1.011 271 T CB 1.494 70.365 68.868 0.006 0.000 1.152 271 T HN 0.542 nan 8.240 nan 0.000 0.510 272 I N -1.548 119.164 120.570 0.236 0.000 2.582 272 I HA 0.563 4.741 4.170 0.014 0.000 0.292 272 I C -0.333 175.847 176.117 0.105 0.000 1.066 272 I CA -1.376 59.952 61.300 0.048 0.000 1.053 272 I CB 1.604 39.432 38.000 -0.286 0.000 1.241 272 I HN 0.600 nan 8.210 nan 0.000 0.421 273 K N 3.622 124.086 120.400 0.106 0.000 2.436 273 K HA 0.037 4.366 4.320 0.014 0.000 0.275 273 K C 0.578 177.226 176.600 0.079 0.000 0.999 273 K CA 0.063 56.425 56.287 0.126 0.000 0.980 273 K CB 0.518 33.074 32.500 0.093 0.000 0.919 273 K HN 0.841 nan 8.250 nan 0.000 0.484 274 Y N 0.854 121.202 120.300 0.079 0.000 2.256 274 Y HA -0.257 4.302 4.550 0.014 0.000 0.288 274 Y C 2.022 177.960 175.900 0.064 0.000 1.155 274 Y CA 1.766 59.893 58.100 0.045 0.000 1.203 274 Y CB -1.211 37.283 38.460 0.056 0.000 0.980 274 Y HN 0.690 nan 8.280 nan 0.000 0.530 275 T N -2.702 111.484 114.554 -0.612 0.000 2.867 275 T HA -0.130 4.228 4.350 0.014 0.000 0.268 275 T C 1.846 176.563 174.700 0.028 0.000 1.057 275 T CA 1.296 63.209 62.100 -0.312 0.000 1.136 275 T CB -0.832 67.863 68.868 -0.288 0.000 0.874 275 T HN 0.421 nan 8.240 nan 0.000 0.466 276 S N 1.890 117.612 115.700 0.037 0.000 2.387 276 S HA 0.215 4.693 4.470 0.014 0.000 0.226 276 S C 2.652 177.262 174.600 0.016 0.000 1.026 276 S CA 0.736 59.001 58.200 0.108 0.000 0.972 276 S CB -0.748 62.495 63.200 0.072 0.000 0.814 276 S HN 0.746 nan 8.310 nan 0.000 0.477 277 A N 1.850 124.619 122.820 -0.085 0.000 1.877 277 A HA -0.023 4.306 4.320 0.014 0.000 0.216 277 A C 2.094 179.674 177.584 -0.007 0.000 1.186 277 A CA 1.206 53.145 52.037 -0.163 0.000 0.620 277 A CB -0.828 18.068 19.000 -0.173 0.000 0.822 277 A HN 0.450 nan 8.150 nan 0.000 0.443 278 L N -0.693 120.557 121.223 0.045 0.000 2.131 278 L HA -0.157 4.192 4.340 0.014 0.000 0.210 278 L C 2.716 179.666 176.870 0.135 0.000 1.092 278 L CA 1.607 56.497 54.840 0.083 0.000 0.759 278 L CB -0.818 41.292 42.059 0.085 0.000 0.903 278 L HN 0.361 nan 8.230 nan 0.000 0.435 279 T N -1.357 113.313 114.554 0.194 0.000 2.737 279 T HA -0.238 4.120 4.350 0.014 0.000 0.265 279 T C 1.702 176.466 174.700 0.107 0.000 1.038 279 T CA 1.316 63.552 62.100 0.228 0.000 1.144 279 T CB -0.362 68.760 68.868 0.423 0.000 0.866 279 T HN 0.309 nan 8.240 nan 0.000 0.434 280 Y N 2.352 122.660 120.300 0.014 0.000 2.128 280 Y HA -0.215 4.343 4.550 0.014 0.000 0.284 280 Y C 2.036 177.929 175.900 -0.013 0.000 1.154 280 Y CA 1.629 59.733 58.100 0.006 0.000 1.149 280 Y CB -0.380 38.036 38.460 -0.074 0.000 0.976 280 Y HN 0.134 nan 8.280 nan 0.000 0.505 281 D N 0.042 120.483 120.400 0.068 0.000 2.144 281 D HA -0.162 4.486 4.640 0.014 0.000 0.199 281 D C 2.272 178.478 176.300 -0.157 0.000 0.984 281 D CA 1.347 55.302 54.000 -0.074 0.000 0.834 281 D CB -0.581 40.217 40.800 -0.003 0.000 0.955 281 D HN 0.500 nan 8.370 nan 0.000 0.465 282 A N 0.515 123.292 122.820 -0.072 0.000 1.933 282 A HA -0.140 4.189 4.320 0.014 0.000 0.218 282 A C 2.484 179.942 177.584 -0.211 0.000 1.175 282 A CA 1.122 53.120 52.037 -0.065 0.000 0.628 282 A CB -0.639 18.417 19.000 0.094 0.000 0.814 282 A HN 0.157 nan 8.150 nan 0.000 0.444 283 V N -0.127 119.603 119.914 -0.306 0.000 2.343 283 V HA -0.311 3.817 4.120 0.014 0.000 0.247 283 V C 2.677 178.472 176.094 -0.498 0.000 1.051 283 V CA 2.243 64.322 62.300 -0.368 0.000 1.036 283 V CB -0.828 30.775 31.823 -0.367 0.000 0.654 283 V HN 0.757 nan 8.190 nan 0.000 0.451 284 Q N -0.179 119.117 119.800 -0.841 0.000 2.061 284 Q HA -0.198 4.150 4.340 0.014 0.000 0.204 284 Q C 2.292 177.944 176.000 -0.581 0.000 0.984 284 Q CA 2.299 57.392 55.803 -1.184 0.000 0.846 284 Q CB -0.118 27.791 28.738 -1.382 0.000 0.902 284 Q HN 0.517 nan 8.270 nan 0.000 0.421 285 V N 0.818 120.502 119.914 -0.383 0.000 2.287 285 V HA -0.325 3.804 4.120 0.014 0.000 0.248 285 V C 2.375 178.260 176.094 -0.347 0.000 1.053 285 V CA 2.071 64.225 62.300 -0.244 0.000 1.027 285 V CB -0.513 31.259 31.823 -0.083 0.000 0.646 285 V HN 0.466 nan 8.190 nan 0.000 0.447 286 M N -0.617 118.738 119.600 -0.407 0.000 2.117 286 M HA -0.172 4.316 4.480 0.014 0.000 0.262 286 M C 2.274 178.217 176.300 -0.595 0.000 1.065 286 M CA 2.102 56.986 55.300 -0.694 0.000 1.114 286 M CB -0.742 31.591 32.600 -0.445 0.000 1.361 286 M HN 0.383 nan 8.290 nan 0.000 0.408 287 T N 0.038 114.423 114.554 -0.282 0.000 2.708 287 T HA -0.128 4.230 4.350 0.014 0.000 0.266 287 T C 1.727 176.355 174.700 -0.120 0.000 1.037 287 T CA 1.175 63.252 62.100 -0.038 0.000 1.146 287 T CB -0.212 68.635 68.868 -0.035 0.000 0.865 287 T HN 0.311 nan 8.240 nan 0.000 0.435 288 E N 1.120 121.194 120.200 -0.211 0.000 2.106 288 E HA -0.003 4.355 4.350 0.014 0.000 0.192 288 E C 2.495 178.995 176.600 -0.167 0.000 0.984 288 E CA 1.059 57.355 56.400 -0.173 0.000 0.806 288 E CB -0.487 29.114 29.700 -0.164 0.000 0.750 288 E HN 0.510 nan 8.360 nan 0.000 0.458 289 A N 0.437 123.114 122.820 -0.239 0.000 1.898 289 A HA -0.114 4.214 4.320 0.014 0.000 0.216 289 A C 1.778 179.399 177.584 0.062 0.000 1.181 289 A CA 1.059 53.002 52.037 -0.157 0.000 0.620 289 A CB -0.422 18.381 19.000 -0.330 0.000 0.819 289 A HN 0.133 nan 8.150 nan 0.000 0.442 290 F N 0.180 120.060 119.950 -0.116 0.000 2.619 290 F HA 0.096 4.630 4.527 0.013 0.000 0.293 290 F C 2.310 177.772 175.800 -0.564 0.000 1.119 290 F CA 0.340 58.234 58.000 -0.177 0.000 1.445 290 F CB -0.618 38.398 39.000 0.027 0.000 1.119 290 F HN 0.376 nan 8.300 nan 0.000 0.573 291 R N 0.393 120.517 120.500 -0.627 0.000 2.193 291 R HA -0.123 4.225 4.340 0.014 0.000 0.229 291 R C 0.774 176.743 176.300 -0.552 0.000 1.110 291 R CA 1.935 57.346 56.100 -1.149 0.000 0.988 291 R CB -0.939 28.922 30.300 -0.731 0.000 0.871 291 R HN 0.264 nan 8.270 nan 0.000 0.458 292 N N 0.026 118.557 118.700 -0.281 0.000 2.282 292 N HA 0.189 4.938 4.740 0.014 0.000 0.185 292 N C -0.192 175.268 175.510 -0.084 0.000 1.099 292 N CA -0.337 52.625 53.050 -0.147 0.000 0.878 292 N CB 0.378 38.812 38.487 -0.089 0.000 0.993 292 N HN 0.016 nan 8.380 nan 0.000 0.481 293 L N 2.128 123.311 121.223 -0.067 0.000 2.473 293 L HA 0.118 4.466 4.340 0.014 0.000 0.268 293 L C 1.002 177.871 176.870 -0.001 0.000 1.215 293 L CA -0.509 54.332 54.840 0.001 0.000 0.823 293 L CB 0.358 42.451 42.059 0.056 0.000 1.099 293 L HN 0.309 nan 8.230 nan 0.000 0.483 294 R N 1.789 122.314 120.500 0.041 0.000 2.538 294 R HA 0.003 4.351 4.340 0.014 0.000 0.282 294 R C -0.722 175.614 176.300 0.060 0.000 1.009 294 R CA -0.064 56.062 56.100 0.045 0.000 1.063 294 R CB 0.024 30.355 30.300 0.053 0.000 0.945 294 R HN 0.466 nan 8.270 nan 0.000 0.414 295 K N 3.021 123.447 120.400 0.044 0.000 2.083 295 K HA 0.022 4.350 4.320 0.014 0.000 0.246 295 K C 0.486 177.126 176.600 0.066 0.000 1.160 295 K CA 0.171 56.491 56.287 0.054 0.000 1.060 295 K CB 0.596 33.123 32.500 0.046 0.000 1.417 295 K HN 0.720 nan 8.250 nan 0.000 0.329 296 Q N 1.154 121.014 119.800 0.100 0.000 2.414 296 Q HA 0.135 4.483 4.340 0.014 0.000 0.288 296 Q C 0.479 176.520 176.000 0.069 0.000 1.086 296 Q CA 0.469 56.327 55.803 0.092 0.000 0.943 296 Q CB -0.351 28.466 28.738 0.132 0.000 1.282 296 Q HN 0.773 nan 8.270 nan 0.000 0.438 297 R N 0.129 120.659 120.500 0.050 0.000 2.504 297 R HA 0.491 4.840 4.340 0.014 0.000 0.291 297 R C 1.018 177.343 176.300 0.041 0.000 0.974 297 R CA 0.433 56.556 56.100 0.039 0.000 1.077 297 R CB -1.645 28.672 30.300 0.028 0.000 0.926 297 R HN 2.154 nan 8.270 nan 0.000 0.407 298 I N 1.509 122.102 120.570 0.037 0.000 2.907 298 I HA 0.485 4.663 4.170 0.014 0.000 0.285 298 I C 0.820 176.956 176.117 0.031 0.000 1.189 298 I CA 0.470 61.791 61.300 0.036 0.000 1.376 298 I CB -1.503 36.514 38.000 0.029 0.000 1.420 298 I HN 1.180 nan 8.210 nan 0.000 0.544 299 E N 5.334 125.555 120.200 0.036 0.000 2.259 299 E HA 0.826 5.184 4.350 0.014 0.000 0.257 299 E C -0.544 176.071 176.600 0.026 0.000 0.998 299 E CA -0.796 55.620 56.400 0.026 0.000 0.866 299 E CB 1.187 30.901 29.700 0.023 0.000 1.220 299 E HN 0.975 nan 8.360 nan 0.000 0.415 300 I N 0.883 121.462 120.570 0.015 0.000 2.428 300 I HA 0.313 4.491 4.170 0.014 0.000 0.289 300 I C 0.666 176.787 176.117 0.006 0.000 1.019 300 I CA -0.242 61.066 61.300 0.013 0.000 1.351 300 I CB 1.874 39.878 38.000 0.006 0.000 1.412 300 I HN 0.348 nan 8.210 nan 0.000 0.513 301 S N 6.411 122.119 115.700 0.014 0.000 2.452 301 S HA 0.611 5.090 4.470 0.014 0.000 0.284 301 S C -0.231 174.339 174.600 -0.049 0.000 1.171 301 S CA -0.611 57.579 58.200 -0.017 0.000 1.064 301 S CB 0.082 63.301 63.200 0.031 0.000 0.967 301 S HN 0.516 nan 8.310 nan 0.000 0.484 302 R N 2.152 122.601 120.500 -0.084 0.000 2.670 302 R HA 0.453 4.801 4.340 0.014 0.000 0.289 302 R C -0.604 175.636 176.300 -0.101 0.000 0.965 302 R CA -1.100 54.957 56.100 -0.071 0.000 0.899 302 R CB 0.979 31.249 30.300 -0.050 0.000 1.173 302 R HN 0.601 nan 8.270 nan 0.000 0.456 303 R N 0.905 121.362 120.500 -0.072 0.000 2.547 303 R HA -0.036 4.312 4.340 0.014 0.000 0.269 303 R C -0.230 176.033 176.300 -0.062 0.000 0.968 303 R CA 0.884 56.947 56.100 -0.063 0.000 1.101 303 R CB 0.051 30.335 30.300 -0.026 0.000 0.898 303 R HN 0.814 nan 8.270 nan 0.000 0.416 304 G N 2.486 111.252 108.800 -0.057 0.000 2.451 304 G HA2 0.310 4.279 3.960 0.014 0.000 0.303 304 G HA3 0.310 4.279 3.960 0.014 0.000 0.303 304 G C -1.024 173.867 174.900 -0.015 0.000 1.166 304 G CA -0.865 44.207 45.100 -0.046 0.000 0.884 304 G HN 0.760 nan 8.290 nan 0.000 0.514 305 N N 0.234 118.930 118.700 -0.007 0.000 2.479 305 N HA 0.435 5.184 4.740 0.014 0.000 0.261 305 N C 0.996 176.533 175.510 0.044 0.000 0.979 305 N CA -0.238 52.821 53.050 0.015 0.000 0.930 305 N CB 2.040 40.533 38.487 0.010 0.000 1.172 305 N HN 0.510 nan 8.380 nan 0.000 0.499 306 A N 2.104 124.951 122.820 0.046 0.000 1.978 306 A HA -0.109 4.219 4.320 0.014 0.000 0.220 306 A C 2.147 179.782 177.584 0.086 0.000 1.170 306 A CA 1.860 53.934 52.037 0.062 0.000 0.636 306 A CB -0.910 18.091 19.000 0.002 0.000 0.810 306 A HN 0.748 nan 8.150 nan 0.000 0.448 307 G N -0.504 108.336 108.800 0.066 0.000 2.501 307 G HA2 -0.203 3.765 3.960 0.014 0.000 0.220 307 G HA3 -0.203 3.765 3.960 0.014 0.000 0.220 307 G C 0.918 175.878 174.900 0.101 0.000 1.114 307 G CA 1.031 46.174 45.100 0.072 0.000 0.757 307 G HN 0.472 nan 8.290 nan 0.000 0.559 308 D N -0.338 120.137 120.400 0.125 0.000 2.310 308 D HA -0.049 4.599 4.640 0.014 0.000 0.212 308 D C 2.217 178.718 176.300 0.334 0.000 0.965 308 D CA 0.226 54.325 54.000 0.166 0.000 0.879 308 D CB -0.241 40.608 40.800 0.081 0.000 0.921 308 D HN 0.258 nan 8.370 nan 0.000 0.510 309 c N 0.009 118.796 118.600 0.311 0.000 2.410 309 c HA -0.070 4.509 4.570 0.014 0.000 0.281 309 c C 2.460 176.606 174.090 0.094 0.000 1.318 309 c CA 0.564 57.025 56.329 0.219 0.000 1.776 309 c CB -0.748 41.895 42.510 0.222 0.000 1.942 309 c HN 0.380 nan 8.230 nan 0.000 0.508 310 L N -0.896 120.385 121.223 0.097 0.000 2.575 310 L HA 0.195 4.544 4.340 0.014 0.000 0.228 310 L C 2.560 179.463 176.870 0.055 0.000 1.075 310 L CA 0.884 55.752 54.840 0.047 0.000 0.867 310 L CB -0.613 41.470 42.059 0.039 0.000 1.097 310 L HN 0.176 nan 8.230 nan 0.000 0.485 311 A N -0.303 122.566 122.820 0.082 0.000 1.984 311 A HA 0.093 4.421 4.320 0.014 0.000 0.214 311 A C 0.830 178.457 177.584 0.072 0.000 1.173 311 A CA 0.573 52.648 52.037 0.064 0.000 0.673 311 A CB -0.074 18.958 19.000 0.054 0.000 0.830 311 A HN 0.289 nan 8.150 nan 0.000 0.453 312 N N 0.375 119.150 118.700 0.125 0.000 2.430 312 N HA 0.485 5.233 4.740 0.014 0.000 0.298 312 N C -2.842 172.775 175.510 0.180 0.000 1.130 312 N CA -1.665 51.465 53.050 0.133 0.000 0.894 312 N CB 0.988 39.543 38.487 0.113 0.000 1.209 312 N HN 0.161 nan 8.380 nan 0.000 0.503 313 P HA 0.223 nan 4.420 nan 0.000 0.276 313 P C -0.750 176.669 177.300 0.198 0.000 1.252 313 P CA -0.464 62.706 63.100 0.117 0.000 0.802 313 P CB 0.500 32.249 31.700 0.082 0.000 1.035 314 A N 1.635 124.502 122.820 0.079 0.000 2.466 314 A HA 0.165 4.493 4.320 0.014 0.000 0.238 314 A C 0.381 178.074 177.584 0.182 0.000 1.074 314 A CA -0.385 51.671 52.037 0.031 0.000 0.774 314 A CB -0.395 18.497 19.000 -0.180 0.000 1.015 314 A HN 0.394 nan 8.150 nan 0.000 0.498 315 V N 3.678 123.728 119.914 0.226 0.000 2.617 315 V HA 0.068 4.197 4.120 0.014 0.000 0.304 315 V C -1.899 174.351 176.094 0.259 0.000 1.040 315 V CA -0.492 61.931 62.300 0.205 0.000 1.149 315 V CB 0.189 32.107 31.823 0.157 0.000 0.914 315 V HN 0.751 nan 8.190 nan 0.000 0.487 316 P HA -0.079 nan 4.420 nan 0.000 0.262 316 P C 0.188 177.575 177.300 0.145 0.000 1.182 316 P CA 0.242 63.446 63.100 0.173 0.000 0.761 316 P CB 0.343 32.107 31.700 0.106 0.000 0.795 317 W N 4.854 126.098 121.300 -0.093 0.000 2.338 317 W HA -0.164 4.504 4.660 0.012 0.000 0.304 317 W C 2.156 178.645 176.519 -0.050 0.000 1.212 317 W CA 2.454 59.627 57.345 -0.287 0.000 1.264 317 W CB -0.921 28.306 29.460 -0.388 0.000 1.142 317 W HN 0.464 nan 8.180 nan 0.000 0.512 318 G N -0.356 108.522 108.800 0.130 0.000 2.448 318 G HA2 -0.278 3.690 3.960 0.014 0.000 0.219 318 G HA3 -0.278 3.690 3.960 0.014 0.000 0.219 318 G C 1.322 176.136 174.900 -0.144 0.000 1.127 318 G CA 1.103 46.185 45.100 -0.029 0.000 0.766 318 G HN 0.443 nan 8.290 nan 0.000 0.552 319 Q N -0.318 119.431 119.800 -0.085 0.000 2.033 319 Q HA 0.048 4.397 4.340 0.014 0.000 0.196 319 Q C 2.920 178.855 176.000 -0.109 0.000 0.970 319 Q CA 0.953 56.707 55.803 -0.081 0.000 0.828 319 Q CB -0.330 28.382 28.738 -0.044 0.000 0.895 319 Q HN 0.421 nan 8.270 nan 0.000 0.440 320 G N 0.370 109.120 108.800 -0.083 0.000 2.432 320 G HA2 -0.216 3.752 3.960 0.014 0.000 0.219 320 G HA3 -0.216 3.752 3.960 0.014 0.000 0.219 320 G C 1.450 176.388 174.900 0.065 0.000 1.135 320 G CA 0.646 45.778 45.100 0.052 0.000 0.767 320 G HN 0.271 nan 8.290 nan 0.000 0.550 321 V N 0.437 120.160 119.914 -0.318 0.000 2.626 321 V HA -0.088 4.040 4.120 0.014 0.000 0.252 321 V C 2.551 178.458 176.094 -0.313 0.000 1.067 321 V CA 2.223 64.186 62.300 -0.562 0.000 1.081 321 V CB -0.251 30.798 31.823 -1.291 0.000 0.686 321 V HN 0.530 nan 8.190 nan 0.000 0.468 322 E N -0.125 119.949 120.200 -0.209 0.000 2.110 322 E HA -0.196 4.162 4.350 0.014 0.000 0.193 322 E C 2.098 178.686 176.600 -0.019 0.000 0.988 322 E CA 1.734 58.074 56.400 -0.100 0.000 0.804 322 E CB -0.149 29.513 29.700 -0.064 0.000 0.745 322 E HN 0.630 nan 8.360 nan 0.000 0.458 323 I N 1.005 121.586 120.570 0.018 0.000 2.286 323 I HA -0.216 3.963 4.170 0.014 0.000 0.245 323 I C 2.666 178.871 176.117 0.147 0.000 1.104 323 I CA 0.909 62.291 61.300 0.137 0.000 1.397 323 I CB -0.208 37.868 38.000 0.127 0.000 1.072 323 I HN 0.103 nan 8.210 nan 0.000 0.417 324 E N 1.515 121.737 120.200 0.038 0.000 2.058 324 E HA -0.270 4.088 4.350 0.014 0.000 0.194 324 E C 2.369 178.914 176.600 -0.092 0.000 0.997 324 E CA 1.484 57.837 56.400 -0.077 0.000 0.801 324 E CB 0.050 29.503 29.700 -0.412 0.000 0.746 324 E HN 0.381 nan 8.360 nan 0.000 0.450 325 R N -0.196 120.243 120.500 -0.100 0.000 2.092 325 R HA -0.060 4.288 4.340 0.014 0.000 0.231 325 R C 2.412 178.702 176.300 -0.017 0.000 1.119 325 R CA 0.970 57.029 56.100 -0.068 0.000 0.970 325 R CB -0.233 30.024 30.300 -0.072 0.000 0.864 325 R HN 0.179 nan 8.270 nan 0.000 0.440 326 A N 1.168 124.003 122.820 0.024 0.000 1.902 326 A HA -0.140 4.189 4.320 0.014 0.000 0.217 326 A C 2.130 179.727 177.584 0.021 0.000 1.181 326 A CA 1.176 53.246 52.037 0.054 0.000 0.623 326 A CB -0.502 18.583 19.000 0.142 0.000 0.818 326 A HN 0.170 nan 8.150 nan 0.000 0.443 327 L N -0.753 120.477 121.223 0.011 0.000 2.017 327 L HA -0.190 4.158 4.340 0.014 0.000 0.208 327 L C 2.474 179.269 176.870 -0.124 0.000 1.073 327 L CA 1.772 56.552 54.840 -0.100 0.000 0.745 327 L CB -0.382 41.605 42.059 -0.120 0.000 0.894 327 L HN 0.313 nan 8.230 nan 0.000 0.432 328 K N -0.324 120.014 120.400 -0.104 0.000 2.362 328 K HA -0.142 4.186 4.320 0.014 0.000 0.200 328 K C 1.911 178.588 176.600 0.129 0.000 1.046 328 K CA 0.823 57.091 56.287 -0.032 0.000 0.952 328 K CB -0.022 32.457 32.500 -0.035 0.000 0.753 328 K HN 0.421 nan 8.250 nan 0.000 0.466 329 Q N 0.481 120.322 119.800 0.068 0.000 2.425 329 Q HA 0.047 4.395 4.340 0.014 0.000 0.204 329 Q C -0.021 176.022 176.000 0.072 0.000 0.933 329 Q CA -0.036 55.806 55.803 0.065 0.000 0.939 329 Q CB 0.490 29.244 28.738 0.026 0.000 1.044 329 Q HN 0.006 nan 8.270 nan 0.000 0.513 330 V N 2.253 122.229 119.914 0.103 0.000 2.673 330 V HA -0.065 4.063 4.120 0.014 0.000 0.303 330 V C 0.094 176.225 176.094 0.061 0.000 1.046 330 V CA 0.706 63.047 62.300 0.068 0.000 1.126 330 V CB 0.833 32.695 31.823 0.064 0.000 0.934 330 V HN 0.266 nan 8.190 nan 0.000 0.487 331 Q N 3.867 123.664 119.800 -0.006 0.000 2.337 331 Q HA 0.640 4.989 4.340 0.014 0.000 0.264 331 Q C -1.011 174.955 176.000 -0.057 0.000 1.007 331 Q CA -0.428 55.349 55.803 -0.043 0.000 0.727 331 Q CB 2.272 30.988 28.738 -0.037 0.000 1.256 331 Q HN 0.731 nan 8.270 nan 0.000 0.467 332 V N -1.493 118.374 119.914 -0.077 0.000 3.181 332 V HA 0.598 4.726 4.120 0.014 0.000 0.308 332 V C -0.857 175.192 176.094 -0.075 0.000 1.214 332 V CA -1.120 61.134 62.300 -0.077 0.000 1.053 332 V CB 2.669 34.428 31.823 -0.106 0.000 1.069 332 V HN 0.477 nan 8.190 nan 0.000 0.441 333 E N 0.882 121.051 120.200 -0.052 0.000 2.175 333 E HA 0.733 5.091 4.350 0.014 0.000 0.278 333 E C -0.008 176.579 176.600 -0.022 0.000 0.969 333 E CA 0.171 56.548 56.400 -0.039 0.000 0.796 333 E CB 1.925 31.612 29.700 -0.022 0.000 1.104 333 E HN 1.152 nan 8.360 nan 0.000 0.395 334 G N 1.144 109.929 108.800 -0.025 0.000 3.086 334 G HA2 0.329 4.297 3.960 0.014 0.000 0.282 334 G HA3 0.329 4.297 3.960 0.014 0.000 0.282 334 G C 0.717 175.609 174.900 -0.013 0.000 1.343 334 G CA -0.629 44.476 45.100 0.008 0.000 0.895 334 G HN 0.443 nan 8.290 nan 0.000 0.557 335 L N 0.461 121.668 121.223 -0.027 0.000 2.131 335 L HA -0.035 4.314 4.340 0.014 0.000 0.210 335 L C 2.522 179.312 176.870 -0.134 0.000 1.092 335 L CA 1.747 56.495 54.840 -0.152 0.000 0.759 335 L CB -0.253 41.609 42.059 -0.328 0.000 0.903 335 L HN 0.528 nan 8.230 nan 0.000 0.435 336 S N -0.806 114.846 115.700 -0.079 0.000 2.679 336 S HA 0.424 4.902 4.470 0.014 0.000 0.233 336 S C 0.948 175.521 174.600 -0.046 0.000 0.951 336 S CA -0.024 58.141 58.200 -0.058 0.000 0.973 336 S CB -0.038 63.144 63.200 -0.031 0.000 0.778 336 S HN 0.586 nan 8.310 nan 0.000 0.477 337 G N 2.205 110.973 108.800 -0.053 0.000 2.498 337 G HA2 -0.284 3.684 3.960 0.014 0.000 0.245 337 G HA3 -0.284 3.684 3.960 0.014 0.000 0.245 337 G C -0.424 174.448 174.900 -0.046 0.000 1.204 337 G CA -0.247 44.828 45.100 -0.043 0.000 0.933 337 G HN 0.712 nan 8.290 nan 0.000 0.574 338 N N 0.651 119.326 118.700 -0.042 0.000 2.452 338 N HA 0.458 5.206 4.740 0.014 0.000 0.266 338 N C -0.014 175.441 175.510 -0.091 0.000 1.175 338 N CA 0.056 53.069 53.050 -0.062 0.000 0.945 338 N CB 0.052 38.503 38.487 -0.059 0.000 1.063 338 N HN 0.554 nan 8.380 nan 0.000 0.472 339 I N 3.043 123.527 120.570 -0.144 0.000 2.355 339 I HA 0.325 4.503 4.170 0.014 0.000 0.288 339 I C 0.081 175.981 176.117 -0.362 0.000 0.999 339 I CA -0.572 60.564 61.300 -0.274 0.000 1.163 339 I CB 1.103 38.967 38.000 -0.228 0.000 1.316 339 I HN 0.449 nan 8.210 nan 0.000 0.454 340 K N 6.152 126.235 120.400 -0.528 0.000 2.546 340 K HA 0.610 4.938 4.320 0.014 0.000 0.264 340 K C -1.920 174.311 176.600 -0.614 0.000 0.937 340 K CA -0.548 55.488 56.287 -0.418 0.000 0.833 340 K CB 1.942 34.336 32.500 -0.177 0.000 1.378 340 K HN 0.263 nan 8.250 nan 0.000 0.432 341 F N 1.724 121.683 119.950 0.014 0.000 2.522 341 F HA 0.270 4.806 4.527 0.015 0.000 0.324 341 F C 0.473 176.285 175.800 0.020 0.000 1.077 341 F CA -0.603 57.410 58.000 0.022 0.000 0.944 341 F CB 1.356 40.362 39.000 0.010 0.000 1.175 341 F HN 0.631 nan 8.300 nan 0.000 0.468 342 D N -0.021 120.509 120.400 0.215 0.000 2.447 342 D HA 0.091 4.739 4.640 0.014 0.000 0.265 342 D C 0.830 177.201 176.300 0.118 0.000 1.250 342 D CA -0.486 53.592 54.000 0.130 0.000 1.046 342 D CB 0.203 41.060 40.800 0.095 0.000 1.095 342 D HN 0.714 nan 8.370 nan 0.000 0.555 343 Q N -1.115 118.727 119.800 0.071 0.000 2.437 343 Q HA -0.075 4.273 4.340 0.014 0.000 0.210 343 Q C 0.087 176.108 176.000 0.035 0.000 0.972 343 Q CA 0.870 56.699 55.803 0.045 0.000 0.903 343 Q CB -0.370 28.387 28.738 0.032 0.000 0.967 343 Q HN 0.293 nan 8.270 nan 0.000 0.486 344 N N 0.163 118.896 118.700 0.056 0.000 2.214 344 N HA 0.136 4.884 4.740 0.014 0.000 0.214 344 N C 0.345 175.899 175.510 0.072 0.000 1.132 344 N CA 0.737 53.818 53.050 0.053 0.000 0.856 344 N CB 1.351 39.868 38.487 0.051 0.000 1.020 344 N HN 0.492 nan 8.380 nan 0.000 0.509 345 G N 0.963 109.811 108.800 0.079 0.000 2.143 345 G HA2 -0.261 3.707 3.960 0.014 0.000 0.248 345 G HA3 -0.261 3.707 3.960 0.014 0.000 0.248 345 G C -0.049 174.982 174.900 0.217 0.000 0.991 345 G CA 0.132 45.264 45.100 0.054 0.000 0.689 345 G HN 0.125 nan 8.290 nan 0.000 0.522 346 K N 0.571 121.119 120.400 0.247 0.000 2.143 346 K HA 0.404 4.733 4.320 0.014 0.000 0.272 346 K C 0.825 177.600 176.600 0.292 0.000 1.001 346 K CA -0.811 55.621 56.287 0.241 0.000 0.915 346 K CB 0.842 33.435 32.500 0.156 0.000 1.047 346 K HN 0.176 nan 8.250 nan 0.000 0.458 347 R N 2.573 123.196 120.500 0.205 0.000 2.522 347 R HA 0.157 4.505 4.340 0.014 0.000 0.284 347 R C 0.687 177.125 176.300 0.231 0.000 1.032 347 R CA 0.131 56.264 56.100 0.054 0.000 1.049 347 R CB -0.380 29.881 30.300 -0.064 0.000 0.956 347 R HN 0.684 nan 8.270 nan 0.000 0.422 348 I N -1.100 119.546 120.570 0.128 0.000 3.145 348 I HA 0.394 4.572 4.170 0.014 0.000 0.313 348 I C -0.169 175.950 176.117 0.002 0.000 1.122 348 I CA -1.134 60.226 61.300 0.100 0.000 0.987 348 I CB 1.860 39.876 38.000 0.027 0.000 1.236 348 I HN 0.331 nan 8.210 nan 0.000 0.453 349 N N 0.840 119.456 118.700 -0.141 0.000 2.725 349 N HA -0.251 4.498 4.740 0.014 0.000 0.249 349 N C -0.856 174.582 175.510 -0.120 0.000 1.103 349 N CA 1.537 54.488 53.050 -0.166 0.000 0.707 349 N CB -1.838 36.585 38.487 -0.107 0.000 1.043 349 N HN 0.816 nan 8.380 nan 0.000 0.553 350 Y N -2.374 117.898 120.300 -0.047 0.000 2.408 350 Y HA 0.804 5.362 4.550 0.014 0.000 0.324 350 Y C 0.617 176.530 175.900 0.020 0.000 1.302 350 Y CA -0.841 57.243 58.100 -0.027 0.000 1.384 350 Y CB 0.847 39.301 38.460 -0.011 0.000 1.367 350 Y HN -0.066 nan 8.280 nan 0.000 0.525 351 T N 2.493 117.210 114.554 0.272 0.000 2.886 351 T HA 0.530 4.889 4.350 0.014 0.000 0.292 351 T C -0.865 174.035 174.700 0.333 0.000 1.012 351 T CA -0.557 61.677 62.100 0.224 0.000 0.982 351 T CB 0.852 69.748 68.868 0.045 0.000 1.018 351 T HN 0.573 nan 8.240 nan 0.000 0.451 352 I N 3.593 124.415 120.570 0.419 0.000 2.339 352 I HA 0.333 4.511 4.170 0.014 0.000 0.290 352 I C -0.074 176.205 176.117 0.271 0.000 0.994 352 I CA -0.980 60.512 61.300 0.319 0.000 1.191 352 I CB 1.290 39.486 38.000 0.327 0.000 1.343 352 I HN 0.448 nan 8.210 nan 0.000 0.458 353 N N 6.603 125.404 118.700 0.169 0.000 2.520 353 N HA 0.309 5.057 4.740 0.014 0.000 0.273 353 N C -0.515 175.014 175.510 0.032 0.000 1.155 353 N CA -0.187 52.934 53.050 0.118 0.000 0.967 353 N CB 1.201 39.731 38.487 0.072 0.000 1.092 353 N HN 0.331 nan 8.380 nan 0.000 0.457 354 I N 3.197 123.736 120.570 -0.052 0.000 2.336 354 I HA 0.319 4.497 4.170 0.014 0.000 0.292 354 I C 0.204 176.148 176.117 -0.289 0.000 0.991 354 I CA -0.274 60.868 61.300 -0.264 0.000 1.227 354 I CB 0.641 38.441 38.000 -0.333 0.000 1.366 354 I HN 0.242 nan 8.210 nan 0.000 0.466 355 M N 5.595 124.905 119.600 -0.485 0.000 2.598 355 M HA 0.553 5.041 4.480 0.014 0.000 0.317 355 M C -0.403 175.580 176.300 -0.529 0.000 1.179 355 M CA -0.621 54.403 55.300 -0.461 0.000 0.936 355 M CB 2.363 34.606 32.600 -0.595 0.000 1.713 355 M HN 0.436 nan 8.290 nan 0.000 0.460 356 E N 1.076 121.156 120.200 -0.200 0.000 2.317 356 E HA 0.512 4.870 4.350 0.014 0.000 0.270 356 E C -1.569 175.107 176.600 0.127 0.000 0.885 356 E CA -1.073 55.292 56.400 -0.059 0.000 0.760 356 E CB 3.253 32.950 29.700 -0.005 0.000 1.227 356 E HN 0.410 nan 8.360 nan 0.000 0.434 357 L N 3.245 124.571 121.223 0.172 0.000 2.283 357 L HA 0.241 4.589 4.340 0.014 0.000 0.287 357 L C -0.634 176.262 176.870 0.045 0.000 1.073 357 L CA 0.145 55.059 54.840 0.122 0.000 0.822 357 L CB -0.239 41.827 42.059 0.013 0.000 1.186 357 L HN 0.325 nan 8.230 nan 0.000 0.436 358 K N 2.649 123.077 120.400 0.048 0.000 2.393 358 K HA 0.470 4.798 4.320 0.014 0.000 0.241 358 K C 1.218 177.832 176.600 0.024 0.000 1.055 358 K CA -0.383 55.921 56.287 0.029 0.000 0.951 358 K CB 0.591 33.111 32.500 0.033 0.000 1.285 358 K HN 0.544 nan 8.250 nan 0.000 0.500 359 T N 1.429 115.995 114.554 0.020 0.000 2.624 359 T HA -0.150 4.209 4.350 0.014 0.000 0.268 359 T C 1.256 175.969 174.700 0.020 0.000 1.041 359 T CA 1.650 63.761 62.100 0.018 0.000 1.159 359 T CB -0.168 68.710 68.868 0.016 0.000 0.863 359 T HN 0.383 nan 8.240 nan 0.000 0.434 360 N N 1.223 119.936 118.700 0.022 0.000 2.461 360 N HA 0.269 5.018 4.740 0.014 0.000 0.188 360 N C 0.936 176.460 175.510 0.024 0.000 1.134 360 N CA 0.673 53.736 53.050 0.022 0.000 0.878 360 N CB 0.466 38.967 38.487 0.022 0.000 0.972 360 N HN 0.627 nan 8.380 nan 0.000 0.456 361 G N 0.335 109.152 108.800 0.028 0.000 2.343 361 G HA2 -0.110 3.858 3.960 0.014 0.000 0.562 361 G HA3 -0.110 3.858 3.960 0.014 0.000 0.562 361 G C -3.172 171.762 174.900 0.058 0.000 1.269 361 G CA -1.134 43.984 45.100 0.031 0.000 1.011 361 G HN -0.087 nan 8.290 nan 0.000 0.498 362 P HA 0.472 nan 4.420 nan 0.000 0.268 362 P C -0.457 176.929 177.300 0.143 0.000 1.204 362 P CA 0.056 63.262 63.100 0.176 0.000 0.768 362 P CB 0.628 32.456 31.700 0.214 0.000 0.842 363 R N 1.886 122.465 120.500 0.131 0.000 2.673 363 R HA 0.347 4.695 4.340 0.014 0.000 0.281 363 R C -0.301 176.031 176.300 0.052 0.000 0.991 363 R CA -1.091 55.059 56.100 0.083 0.000 0.896 363 R CB 1.902 32.238 30.300 0.059 0.000 1.201 363 R HN 0.428 nan 8.270 nan 0.000 0.457 364 K N 2.742 123.172 120.400 0.050 0.000 2.349 364 K HA 0.132 4.460 4.320 0.014 0.000 0.288 364 K C 1.020 177.628 176.600 0.014 0.000 1.058 364 K CA -0.020 56.281 56.287 0.024 0.000 0.953 364 K CB 0.342 32.872 32.500 0.049 0.000 0.997 364 K HN 0.615 nan 8.250 nan 0.000 0.477 365 I N 0.645 121.201 120.570 -0.024 0.000 3.941 365 I HA 0.403 4.582 4.170 0.014 0.000 0.321 365 I C 0.570 176.664 176.117 -0.039 0.000 1.284 365 I CA -0.182 61.109 61.300 -0.015 0.000 1.226 365 I CB 0.907 38.901 38.000 -0.010 0.000 1.045 365 I HN 0.636 nan 8.210 nan 0.000 0.420 366 G N 0.279 109.048 108.800 -0.052 0.000 2.341 366 G HA2 0.476 4.444 3.960 0.014 0.000 0.299 366 G HA3 0.476 4.444 3.960 0.014 0.000 0.299 366 G C -1.985 172.932 174.900 0.027 0.000 1.274 366 G CA -0.210 44.840 45.100 -0.082 0.000 0.853 366 G HN 0.357 nan 8.290 nan 0.000 0.493 367 Y N -3.179 117.071 120.300 -0.083 0.000 2.638 367 Y HA 0.782 5.340 4.550 0.014 0.000 0.335 367 Y C -1.808 174.127 175.900 0.058 0.000 1.155 367 Y CA -2.261 55.835 58.100 -0.006 0.000 1.046 367 Y CB 1.640 40.098 38.460 -0.004 0.000 1.303 367 Y HN 0.806 nan 8.280 nan 0.000 0.460 368 W N 3.176 124.535 121.300 0.099 0.000 2.554 368 W HA 0.711 5.380 4.660 0.014 0.000 0.324 368 W C -1.195 175.381 176.519 0.096 0.000 1.018 368 W CA -0.728 56.632 57.345 0.024 0.000 1.243 368 W CB 2.048 31.519 29.460 0.019 0.000 1.345 368 W HN 0.793 nan 8.180 nan 0.000 0.441 369 S N 3.750 119.262 115.700 -0.312 0.000 2.525 369 S HA 0.184 4.662 4.470 0.014 0.000 0.290 369 S C 0.725 174.768 174.600 -0.929 0.000 1.152 369 S CA -0.605 57.372 58.200 -0.372 0.000 1.072 369 S CB 1.993 65.073 63.200 -0.200 0.000 1.027 369 S HN 0.702 nan 8.310 nan 0.000 0.500 370 E N 1.514 121.217 120.200 -0.829 0.000 2.153 370 E HA -0.142 4.216 4.350 0.014 0.000 0.194 370 E C 1.826 178.079 176.600 -0.578 0.000 0.988 370 E CA 1.678 57.557 56.400 -0.868 0.000 0.811 370 E CB -0.262 28.787 29.700 -1.086 0.000 0.746 370 E HN 0.756 nan 8.360 nan 0.000 0.466 371 V N -1.058 118.588 119.914 -0.448 0.000 2.548 371 V HA -0.124 4.004 4.120 0.014 0.000 0.249 371 V C 1.497 177.413 176.094 -0.297 0.000 1.055 371 V CA 2.010 64.133 62.300 -0.294 0.000 1.065 371 V CB -0.270 31.427 31.823 -0.209 0.000 0.681 371 V HN -0.026 nan 8.190 nan 0.000 0.462 372 D N -0.308 119.855 120.400 -0.395 0.000 2.379 372 D HA 0.139 4.787 4.640 0.014 0.000 0.218 372 D C 0.900 176.943 176.300 -0.427 0.000 1.006 372 D CA 0.583 54.381 54.000 -0.337 0.000 0.893 372 D CB 0.033 40.665 40.800 -0.280 0.000 1.019 372 D HN 0.544 nan 8.370 nan 0.000 0.503 373 K N -0.008 119.899 120.400 -0.822 0.000 3.117 373 K HA -0.166 4.163 4.320 0.014 0.000 0.269 373 K C -0.227 176.155 176.600 -0.363 0.000 1.098 373 K CA 0.569 56.337 56.287 -0.865 0.000 0.785 373 K CB -1.437 30.946 32.500 -0.194 0.000 1.242 373 K HN 0.261 nan 8.250 nan 0.000 0.491 374 M N -0.077 119.219 119.600 -0.507 0.000 2.593 374 M HA 0.305 4.793 4.480 0.014 0.000 0.290 374 M C -0.097 176.140 176.300 -0.106 0.000 1.244 374 M CA -1.137 54.097 55.300 -0.110 0.000 0.857 374 M CB 2.421 34.970 32.600 -0.086 0.000 1.738 374 M HN -0.178 nan 8.290 nan 0.000 0.461 375 V N 2.723 122.653 119.914 0.026 0.000 2.470 375 V HA 0.183 4.311 4.120 0.014 0.000 0.276 375 V C -0.227 175.691 176.094 -0.293 0.000 1.040 375 V CA -0.344 61.846 62.300 -0.185 0.000 1.008 375 V CB 0.899 32.432 31.823 -0.483 0.000 0.990 375 V HN 0.552 nan 8.190 nan 0.000 0.477 376 V N 4.689 124.301 119.914 -0.504 0.000 2.435 376 V HA 0.340 4.468 4.120 0.014 0.000 0.290 376 V C 0.442 176.262 176.094 -0.457 0.000 1.030 376 V CA -0.437 61.543 62.300 -0.533 0.000 0.881 376 V CB 1.997 33.258 31.823 -0.935 0.000 0.983 376 V HN 0.927 nan 8.190 nan 0.000 0.445 377 T N 6.624 121.065 114.554 -0.189 0.000 2.856 377 T HA 0.567 4.925 4.350 0.014 0.000 0.292 377 T C -0.162 174.521 174.700 -0.028 0.000 0.980 377 T CA -0.139 61.920 62.100 -0.069 0.000 1.091 377 T CB 0.588 69.498 68.868 0.070 0.000 0.936 377 T HN 0.329 nan 8.240 nan 0.000 0.503 378 L N 2.939 124.170 121.223 0.013 0.000 2.334 378 L HA 0.474 4.822 4.340 0.014 0.000 0.275 378 L C 1.369 178.269 176.870 0.049 0.000 1.036 378 L CA -1.012 53.865 54.840 0.063 0.000 0.807 378 L CB 1.594 43.714 42.059 0.100 0.000 1.231 378 L HN 0.760 nan 8.230 nan 0.000 0.438 379 T N 0.000 114.583 114.554 0.048 0.000 3.816 379 T HA 0.000 4.358 4.350 0.014 0.000 0.228 379 T CA 0.000 62.123 62.100 0.038 0.000 1.349 379 T CB 0.000 68.888 68.868 0.032 0.000 0.612 379 T HN 0.000 nan 8.240 nan 0.000 0.658