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 7xim_1_B DATA FIRST_RESID 5 DATA SEQUENCE ATREDKFSFG LWTVGWQARD AFGDATRTAL DPVEAVHKLA EIGAYGITFH DATA SEQUENCE DDDLVPFGSD AQTRDGIIAG FKKALDETGL IVPMVTTNLF THPVFKDGGF DATA SEQUENCE TSNDRSVRRY AIRKVLRQMD LGAELGAKTL VLWGGREGAE YDSAKDVSAA DATA SEQUENCE LDRYREALNL LAQYSEDRGY GLRFAIEPKP NEPRGDILLP TAGHAIAFVQ DATA SEQUENCE ELERPELFGI NPETGHEQMS NLNFTQGIAQ ALWHKKLFHI DLNGQHGPKF DATA SEQUENCE DQDLVFGHGD LLNAFSLVDL LENGPDGAPA YDGPRHFDYK PSRTEDYDGV DATA SEQUENCE WESAKANIRM YLLLKERAKA FRADPEVQEA LAASKVAELK TPTLNPGEGY DATA SEQUENCE AELLADRSAF EDYDADAVGA KGFGFVKLNQ LAIEHLLGAR 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.697 177.584 0.188 0.000 1.274 5 A CA 0.000 52.209 52.037 0.287 0.000 0.836 5 A CB 0.000 19.207 19.000 0.346 0.000 0.831 6 T N -0.729 113.899 114.554 0.123 0.000 2.949 6 T HA 0.609 4.959 4.350 -0.000 0.000 0.287 6 T C 0.921 175.626 174.700 0.008 0.000 1.034 6 T CA -0.625 61.507 62.100 0.054 0.000 1.018 6 T CB 1.431 70.308 68.868 0.014 0.000 1.135 6 T HN 0.555 nan 8.240 nan 0.000 0.532 7 R N -0.023 120.484 120.500 0.012 0.000 2.237 7 R HA 0.008 4.348 4.340 -0.000 0.000 0.219 7 R C 1.962 178.150 176.300 -0.187 0.000 1.080 7 R CA 1.123 57.226 56.100 0.006 0.000 0.995 7 R CB -0.088 30.278 30.300 0.110 0.000 0.875 7 R HN 0.757 nan 8.270 nan 0.000 0.462 8 E N 0.235 120.325 120.200 -0.183 0.000 2.418 8 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 8 E C 0.786 177.146 176.600 -0.400 0.000 1.026 8 E CA 0.503 56.750 56.400 -0.255 0.000 0.862 8 E CB 0.138 29.744 29.700 -0.156 0.000 0.799 8 E HN 0.304 nan 8.360 nan 0.000 0.518 9 D N 1.047 121.150 120.400 -0.496 0.000 2.234 9 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 9 D C 0.105 175.715 176.300 -1.150 0.000 0.962 9 D CA 0.495 53.992 54.000 -0.838 0.000 0.855 9 D CB 0.117 40.344 40.800 -0.954 0.000 0.951 9 D HN 0.004 nan 8.370 nan 0.000 0.500 10 K N 0.294 120.078 120.400 -1.025 0.000 3.419 10 K HA -0.187 4.133 4.320 -0.000 0.000 0.272 10 K C -0.896 175.289 176.600 -0.691 0.000 0.973 10 K CA 0.021 55.519 56.287 -1.315 0.000 0.749 10 K CB -1.550 30.278 32.500 -1.120 0.000 1.403 10 K HN 0.067 nan 8.250 nan 0.000 0.456 11 F N 1.010 120.872 119.950 -0.146 0.000 2.420 11 F HA 0.213 4.740 4.527 -0.000 0.000 0.352 11 F C 1.271 177.214 175.800 0.237 0.000 1.108 11 F CA -0.462 57.519 58.000 -0.032 0.000 1.162 11 F CB 1.240 40.338 39.000 0.165 0.000 1.118 11 F HN 0.152 nan 8.300 nan 0.000 0.510 12 S N 2.605 118.452 115.700 0.245 0.000 2.634 12 S HA 0.883 5.353 4.470 -0.000 0.000 0.296 12 S C -1.258 173.379 174.600 0.062 0.000 1.104 12 S CA -0.762 57.650 58.200 0.352 0.000 0.920 12 S CB 2.026 65.479 63.200 0.422 0.000 1.111 12 S HN 0.278 nan 8.310 nan 0.000 0.493 13 F N -0.297 119.757 119.950 0.174 0.000 2.601 13 F HA 0.693 5.220 4.527 -0.000 0.000 0.309 13 F C 0.766 176.519 175.800 -0.078 0.000 1.089 13 F CA -0.477 57.499 58.000 -0.040 0.000 0.940 13 F CB 2.153 41.212 39.000 0.099 0.000 1.273 13 F HN 0.996 nan 8.300 nan 0.000 0.450 14 G N 1.092 109.718 108.800 -0.290 0.000 2.507 14 G HA2 0.378 4.338 3.960 -0.000 0.000 0.271 14 G HA3 0.378 4.338 3.960 -0.000 0.000 0.271 14 G C 0.417 175.036 174.900 -0.469 0.000 1.189 14 G CA -0.421 44.122 45.100 -0.929 0.000 0.859 14 G HN 0.730 nan 8.290 nan 0.000 0.542 15 L N 0.966 122.154 121.223 -0.058 0.000 2.201 15 L HA 0.057 4.397 4.340 -0.000 0.000 0.212 15 L C 2.275 179.283 176.870 0.230 0.000 1.105 15 L CA 1.506 56.466 54.840 0.201 0.000 0.775 15 L CB -0.656 41.612 42.059 0.349 0.000 0.913 15 L HN 0.842 nan 8.230 nan 0.000 0.440 16 W N -1.061 120.428 121.300 0.314 0.000 2.937 16 W HA 0.119 4.779 4.660 -0.000 0.000 0.245 16 W C 1.984 178.623 176.519 0.200 0.000 1.306 16 W CA 0.854 58.371 57.345 0.287 0.000 1.470 16 W CB -1.633 28.048 29.460 0.368 0.000 1.132 16 W HN 0.214 nan 8.180 nan 0.000 0.675 17 T N -0.162 114.209 114.554 -0.304 0.000 2.673 17 T HA -0.194 4.156 4.350 -0.000 0.000 0.248 17 T C 1.882 176.456 174.700 -0.210 0.000 1.080 17 T CA 2.184 64.087 62.100 -0.329 0.000 1.203 17 T CB -1.220 67.444 68.868 -0.339 0.000 0.893 17 T HN 0.331 nan 8.240 nan 0.000 0.404 18 V N 0.198 120.023 119.914 -0.148 0.000 2.867 18 V HA 0.264 4.384 4.120 -0.000 0.000 0.260 18 V C 2.482 178.554 176.094 -0.038 0.000 1.099 18 V CA 1.490 63.669 62.300 -0.202 0.000 1.122 18 V CB -1.628 29.992 31.823 -0.338 0.000 0.708 18 V HN 0.673 nan 8.190 nan 0.000 0.490 19 G N -1.332 107.531 108.800 0.105 0.000 2.985 19 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.209 19 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.209 19 G C 0.234 175.281 174.900 0.244 0.000 1.165 19 G CA -0.364 44.863 45.100 0.211 0.000 0.776 19 G HN 0.639 nan 8.290 nan 0.000 0.541 20 W N 1.989 123.296 121.300 0.011 0.000 2.381 20 W HA 0.272 4.932 4.660 -0.000 0.000 0.321 20 W C 1.121 177.623 176.519 -0.027 0.000 1.407 20 W CA -0.425 56.931 57.345 0.018 0.000 1.274 20 W CB 0.613 30.060 29.460 -0.021 0.000 1.310 20 W HN 0.153 nan 8.180 nan 0.000 0.551 21 Q N 5.153 124.742 119.800 -0.352 0.000 2.472 21 Q HA 0.130 4.470 4.340 -0.000 0.000 0.208 21 Q C 1.327 176.882 176.000 -0.742 0.000 0.958 21 Q CA 0.801 56.361 55.803 -0.405 0.000 0.932 21 Q CB -0.014 28.603 28.738 -0.201 0.000 1.007 21 Q HN 0.733 nan 8.270 nan 0.000 0.508 22 A N 1.638 123.486 122.820 -1.620 0.000 3.009 22 A HA -0.206 4.114 4.320 -0.000 0.000 0.264 22 A C 0.082 177.144 177.584 -0.870 0.000 1.408 22 A CA 0.653 51.535 52.037 -1.925 0.000 0.789 22 A CB -1.939 16.402 19.000 -1.099 0.000 1.040 22 A HN 0.381 nan 8.150 nan 0.000 0.576 23 R N 0.412 120.557 120.500 -0.592 0.000 2.210 23 R HA 0.403 4.743 4.340 -0.000 0.000 0.338 23 R C 0.084 176.400 176.300 0.027 0.000 1.062 23 R CA 0.287 56.278 56.100 -0.183 0.000 0.902 23 R CB 0.288 30.528 30.300 -0.100 0.000 1.050 23 R HN 0.643 nan 8.270 nan 0.000 0.461 24 D N 3.566 124.023 120.400 0.095 0.000 2.588 24 D HA 0.203 4.843 4.640 -0.000 0.000 0.268 24 D C 0.805 177.173 176.300 0.115 0.000 1.176 24 D CA -0.451 53.689 54.000 0.233 0.000 1.080 24 D CB 0.478 41.467 40.800 0.314 0.000 1.186 24 D HN 0.298 nan 8.370 nan 0.000 0.619 25 A N -1.114 121.764 122.820 0.097 0.000 2.070 25 A HA -0.018 4.302 4.320 -0.000 0.000 0.220 25 A C 1.317 178.639 177.584 -0.437 0.000 1.159 25 A CA 0.919 52.849 52.037 -0.177 0.000 0.656 25 A CB -0.864 17.977 19.000 -0.266 0.000 0.800 25 A HN 0.466 nan 8.150 nan 0.000 0.453 26 F N -1.512 118.424 119.950 -0.023 0.000 2.688 26 F HA 0.469 4.996 4.527 -0.000 0.000 0.310 26 F C 1.012 176.796 175.800 -0.026 0.000 1.098 26 F CA 0.269 58.251 58.000 -0.031 0.000 1.228 26 F CB 0.770 39.740 39.000 -0.051 0.000 1.042 26 F HN 0.268 nan 8.300 nan 0.000 0.557 27 G N -0.868 107.992 108.800 0.101 0.000 2.601 27 G HA2 0.311 4.271 3.960 -0.000 0.000 0.291 27 G HA3 0.311 4.271 3.960 -0.000 0.000 0.291 27 G C -1.785 173.112 174.900 -0.004 0.000 1.456 27 G CA -0.844 44.283 45.100 0.046 0.000 0.804 27 G HN -0.225 nan 8.290 nan 0.000 0.499 28 D N 0.198 120.584 120.400 -0.023 0.000 2.360 28 D HA 0.477 5.117 4.640 -0.000 0.000 0.242 28 D C 0.971 177.214 176.300 -0.096 0.000 1.184 28 D CA 0.462 54.432 54.000 -0.050 0.000 0.930 28 D CB 1.324 42.100 40.800 -0.039 0.000 1.161 28 D HN 0.643 nan 8.370 nan 0.000 0.447 29 A N 0.313 123.062 122.820 -0.117 0.000 2.511 29 A HA 0.252 4.572 4.320 -0.000 0.000 0.242 29 A C 1.165 178.660 177.584 -0.149 0.000 1.069 29 A CA 0.121 52.047 52.037 -0.186 0.000 0.763 29 A CB 0.003 18.903 19.000 -0.166 0.000 1.001 29 A HN 0.611 nan 8.150 nan 0.000 0.498 30 T N -0.200 114.235 114.554 -0.198 0.000 3.069 30 T HA 0.301 4.651 4.350 -0.000 0.000 0.252 30 T C 0.610 175.228 174.700 -0.137 0.000 1.053 30 T CA 0.021 62.033 62.100 -0.146 0.000 0.964 30 T CB -0.058 68.721 68.868 -0.147 0.000 1.005 30 T HN 0.668 nan 8.240 nan 0.000 0.532 31 R N 1.358 121.763 120.500 -0.159 0.000 2.771 31 R HA 0.543 4.883 4.340 -0.000 0.000 0.274 31 R C -0.340 175.971 176.300 0.017 0.000 0.987 31 R CA -0.678 55.362 56.100 -0.099 0.000 0.908 31 R CB 1.764 31.882 30.300 -0.303 0.000 1.213 31 R HN 0.358 nan 8.270 nan 0.000 0.468 32 T N -1.016 113.640 114.554 0.169 0.000 2.754 32 T HA 0.490 4.840 4.350 -0.000 0.000 0.286 32 T C 0.627 175.451 174.700 0.207 0.000 0.997 32 T CA -0.821 61.369 62.100 0.150 0.000 0.982 32 T CB 0.974 69.918 68.868 0.126 0.000 1.027 32 T HN 0.622 nan 8.240 nan 0.000 0.529 33 A N 0.791 123.687 122.820 0.127 0.000 2.462 33 A HA 0.496 4.816 4.320 -0.000 0.000 0.243 33 A C -0.090 177.570 177.584 0.127 0.000 1.076 33 A CA -0.611 51.504 52.037 0.129 0.000 0.773 33 A CB -0.364 18.688 19.000 0.087 0.000 1.010 33 A HN 0.874 nan 8.150 nan 0.000 0.493 34 L N 1.811 123.133 121.223 0.165 0.000 2.289 34 L HA 0.456 4.796 4.340 -0.000 0.000 0.285 34 L C -0.122 176.813 176.870 0.109 0.000 1.049 34 L CA -0.337 54.575 54.840 0.119 0.000 0.804 34 L CB 1.340 43.541 42.059 0.237 0.000 1.195 34 L HN 0.764 nan 8.230 nan 0.000 0.428 35 D N 5.949 126.392 120.400 0.072 0.000 2.348 35 D HA 0.253 4.893 4.640 -0.000 0.000 0.253 35 D C -1.788 174.587 176.300 0.126 0.000 1.161 35 D CA -1.377 52.672 54.000 0.082 0.000 0.876 35 D CB 1.460 42.291 40.800 0.052 0.000 1.160 35 D HN 0.405 nan 8.370 nan 0.000 0.459 36 P HA -0.174 nan 4.420 nan 0.000 0.216 36 P C 1.338 178.772 177.300 0.224 0.000 1.150 36 P CA 0.580 63.786 63.100 0.176 0.000 0.837 36 P CB 0.176 31.945 31.700 0.115 0.000 0.786 37 V N 0.077 120.105 119.914 0.191 0.000 2.453 37 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 37 V C 2.525 178.764 176.094 0.242 0.000 1.048 37 V CA 1.676 64.089 62.300 0.188 0.000 1.049 37 V CB -1.103 30.828 31.823 0.180 0.000 0.672 37 V HN 0.177 nan 8.190 nan 0.000 0.457 38 E N 0.334 120.645 120.200 0.185 0.000 2.051 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 38 E C 2.310 178.980 176.600 0.116 0.000 0.991 38 E CA 1.354 57.838 56.400 0.140 0.000 0.799 38 E CB -0.187 29.551 29.700 0.063 0.000 0.748 38 E HN 0.555 nan 8.360 nan 0.000 0.449 39 A N 0.579 123.503 122.820 0.175 0.000 1.883 39 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 39 A C 2.417 180.072 177.584 0.118 0.000 1.186 39 A CA 1.713 53.895 52.037 0.243 0.000 0.624 39 A CB -0.826 18.348 19.000 0.290 0.000 0.822 39 A HN 0.221 nan 8.150 nan 0.000 0.444 40 V N -0.443 119.506 119.914 0.058 0.000 2.332 40 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 40 V C 2.330 178.292 176.094 -0.220 0.000 1.055 40 V CA 2.547 64.787 62.300 -0.100 0.000 1.038 40 V CB -1.230 30.438 31.823 -0.258 0.000 0.651 40 V HN 0.741 nan 8.190 nan 0.000 0.450 41 H N -0.081 118.950 119.070 -0.066 0.000 2.293 41 H HA -0.088 4.468 4.556 -0.000 0.000 0.300 41 H C 2.422 177.634 175.328 -0.193 0.000 1.082 41 H CA 1.548 57.527 56.048 -0.116 0.000 1.308 41 H CB -0.072 29.621 29.762 -0.114 0.000 1.375 41 H HN 0.172 nan 8.280 nan 0.000 0.495 42 K N 0.681 120.951 120.400 -0.217 0.000 2.032 42 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 42 K C 2.289 178.654 176.600 -0.390 0.000 1.048 42 K CA 1.018 56.949 56.287 -0.593 0.000 0.927 42 K CB -0.596 31.038 32.500 -1.442 0.000 0.712 42 K HN 0.305 nan 8.250 nan 0.000 0.441 43 L N 0.355 121.477 121.223 -0.170 0.000 2.093 43 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 43 L C 2.537 179.400 176.870 -0.012 0.000 1.085 43 L CA 1.131 55.943 54.840 -0.048 0.000 0.755 43 L CB -0.582 41.500 42.059 0.038 0.000 0.904 43 L HN 0.094 nan 8.230 nan 0.000 0.435 44 A N -0.208 122.591 122.820 -0.034 0.000 1.933 44 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 44 A C 2.276 179.862 177.584 0.002 0.000 1.175 44 A CA 1.908 53.940 52.037 -0.007 0.000 0.628 44 A CB -0.493 18.476 19.000 -0.052 0.000 0.814 44 A HN 0.479 nan 8.150 nan 0.000 0.444 45 E N 0.071 120.245 120.200 -0.042 0.000 2.106 45 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 45 E C 1.863 178.452 176.600 -0.018 0.000 0.984 45 E CA 1.367 57.740 56.400 -0.046 0.000 0.806 45 E CB -0.229 29.405 29.700 -0.110 0.000 0.750 45 E HN 0.806 nan 8.360 nan 0.000 0.458 46 I N -3.875 116.687 120.570 -0.013 0.000 3.251 46 I HA 0.255 4.425 4.170 -0.000 0.000 0.277 46 I C 1.249 177.424 176.117 0.097 0.000 1.268 46 I CA 1.073 62.393 61.300 0.032 0.000 1.449 46 I CB 0.434 38.452 38.000 0.030 0.000 1.083 46 I HN 0.226 nan 8.210 nan 0.000 0.464 47 G N 1.243 110.122 108.800 0.132 0.000 2.205 47 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.180 47 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.180 47 G C 0.427 175.520 174.900 0.321 0.000 1.004 47 G CA -0.130 45.095 45.100 0.209 0.000 0.670 47 G HN 0.821 nan 8.290 nan 0.000 0.496 48 A N 0.050 123.079 122.820 0.349 0.000 2.483 48 A HA 0.558 4.878 4.320 -0.000 0.000 0.238 48 A C 0.715 178.533 177.584 0.390 0.000 1.070 48 A CA 1.083 53.411 52.037 0.485 0.000 0.770 48 A CB 0.130 19.421 19.000 0.486 0.000 1.008 48 A HN 1.632 nan 8.150 nan 0.000 0.497 49 Y N 0.528 120.947 120.300 0.198 0.000 2.442 49 Y HA 0.525 5.075 4.550 -0.000 0.000 0.250 49 Y C 0.493 176.450 175.900 0.096 0.000 1.113 49 Y CA -0.337 57.822 58.100 0.099 0.000 1.273 49 Y CB -0.197 38.284 38.460 0.035 0.000 1.138 49 Y HN 0.789 nan 8.280 nan 0.000 0.522 50 G N 0.658 109.350 108.800 -0.180 0.000 2.677 50 G HA2 0.526 4.486 3.960 -0.000 0.000 0.291 50 G HA3 0.526 4.486 3.960 -0.000 0.000 0.291 50 G C -2.250 172.705 174.900 0.092 0.000 1.435 50 G CA -0.743 44.190 45.100 -0.279 0.000 0.826 50 G HN 0.304 nan 8.290 nan 0.000 0.491 51 I N 0.253 120.902 120.570 0.132 0.000 2.785 51 I HA 0.840 5.010 4.170 -0.000 0.000 0.302 51 I C 0.145 176.469 176.117 0.345 0.000 1.069 51 I CA -0.601 60.868 61.300 0.281 0.000 1.045 51 I CB 2.579 40.755 38.000 0.294 0.000 1.236 51 I HN 0.851 nan 8.210 nan 0.000 0.429 52 T N 2.535 117.323 114.554 0.390 0.000 2.864 52 T HA 0.819 5.169 4.350 -0.000 0.000 0.289 52 T C -0.817 174.253 174.700 0.617 0.000 1.082 52 T CA -0.563 61.766 62.100 0.382 0.000 1.009 52 T CB 1.896 70.898 68.868 0.223 0.000 1.234 52 T HN 0.712 nan 8.240 nan 0.000 0.526 53 F N -1.907 118.281 119.950 0.397 0.000 2.807 53 F HA 0.695 5.222 4.527 -0.000 0.000 0.316 53 F C -1.544 174.355 175.800 0.165 0.000 1.162 53 F CA -1.439 56.851 58.000 0.484 0.000 0.910 53 F CB 0.432 39.575 39.000 0.238 0.000 1.314 53 F HN 0.767 nan 8.300 nan 0.000 0.454 54 H N 1.115 120.383 119.070 0.330 0.000 2.472 54 H HA 0.278 4.834 4.556 -0.000 0.000 0.335 54 H C 0.338 175.828 175.328 0.270 0.000 1.136 54 H CA 0.267 56.357 56.048 0.070 0.000 1.264 54 H CB 1.081 30.840 29.762 -0.004 0.000 1.486 54 H HN 0.668 nan 8.280 nan 0.000 0.517 55 D N 1.118 121.678 120.400 0.268 0.000 2.160 55 D HA -0.258 4.382 4.640 -0.000 0.000 0.189 55 D C 0.767 177.235 176.300 0.281 0.000 1.003 55 D CA 1.690 55.863 54.000 0.289 0.000 0.846 55 D CB -0.361 40.535 40.800 0.160 0.000 0.949 55 D HN 0.546 nan 8.370 nan 0.000 0.446 56 D N 0.231 120.768 120.400 0.228 0.000 2.384 56 D HA -0.079 4.561 4.640 -0.000 0.000 0.222 56 D C 1.235 177.651 176.300 0.192 0.000 0.976 56 D CA 0.710 54.822 54.000 0.187 0.000 0.915 56 D CB -0.175 40.713 40.800 0.146 0.000 0.896 56 D HN 0.364 nan 8.370 nan 0.000 0.523 57 D N -0.186 120.382 120.400 0.281 0.000 2.162 57 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 57 D C 2.087 178.477 176.300 0.151 0.000 0.964 57 D CA 0.181 54.357 54.000 0.292 0.000 0.847 57 D CB 0.037 41.141 40.800 0.506 0.000 0.988 57 D HN 0.183 nan 8.370 nan 0.000 0.480 58 L N 0.437 121.700 121.223 0.066 0.000 2.084 58 L HA 0.057 4.397 4.340 -0.000 0.000 0.202 58 L C 0.396 177.218 176.870 -0.079 0.000 1.074 58 L CA 0.937 55.665 54.840 -0.186 0.000 0.757 58 L CB 0.244 41.915 42.059 -0.648 0.000 0.918 58 L HN -0.272 nan 8.230 nan 0.000 0.444 59 V N 1.702 121.613 119.914 -0.004 0.000 2.357 59 V HA 0.369 4.489 4.120 -0.000 0.000 0.284 59 V C -2.231 173.906 176.094 0.071 0.000 1.018 59 V CA -1.740 60.572 62.300 0.021 0.000 0.841 59 V CB 0.730 32.563 31.823 0.016 0.000 0.991 59 V HN 0.149 nan 8.190 nan 0.000 0.437 60 P HA -0.036 nan 4.420 nan 0.000 0.262 60 P C -0.256 177.126 177.300 0.136 0.000 1.182 60 P CA 0.006 63.175 63.100 0.114 0.000 0.761 60 P CB 0.163 31.916 31.700 0.089 0.000 0.795 61 F N 3.335 123.320 119.950 0.058 0.000 2.612 61 F HA 0.244 4.771 4.527 -0.000 0.000 0.389 61 F C 1.421 177.259 175.800 0.064 0.000 1.055 61 F CA 1.580 59.623 58.000 0.072 0.000 1.232 61 F CB -0.262 38.797 39.000 0.099 0.000 1.044 61 F HN 0.667 nan 8.300 nan 0.000 0.560 62 G N 3.657 112.171 108.800 -0.476 0.000 2.248 62 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.263 62 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.263 62 G C -0.226 174.615 174.900 -0.098 0.000 1.082 62 G CA 0.064 44.992 45.100 -0.286 0.000 0.863 62 G HN 0.832 nan 8.290 nan 0.000 0.495 63 S N 0.215 115.859 115.700 -0.093 0.000 2.508 63 S HA 0.525 4.995 4.470 -0.000 0.000 0.284 63 S C 0.445 175.020 174.600 -0.042 0.000 1.192 63 S CA -0.098 58.081 58.200 -0.035 0.000 1.070 63 S CB 1.050 64.243 63.200 -0.013 0.000 1.004 63 S HN 0.696 nan 8.310 nan 0.000 0.493 64 D N 1.369 121.756 120.400 -0.021 0.000 2.360 64 D HA 0.427 5.067 4.640 -0.000 0.000 0.242 64 D C 1.194 177.488 176.300 -0.009 0.000 1.184 64 D CA -0.357 53.633 54.000 -0.016 0.000 0.930 64 D CB 0.525 41.321 40.800 -0.007 0.000 1.161 64 D HN 0.365 nan 8.370 nan 0.000 0.447 65 A N 0.430 123.246 122.820 -0.005 0.000 1.917 65 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 65 A C 2.124 179.713 177.584 0.009 0.000 1.182 65 A CA 2.111 54.150 52.037 0.004 0.000 0.633 65 A CB -1.086 17.919 19.000 0.008 0.000 0.819 65 A HN 0.818 nan 8.150 nan 0.000 0.448 66 Q N -0.828 118.977 119.800 0.009 0.000 2.030 66 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 66 Q C 2.104 178.111 176.000 0.013 0.000 0.986 66 Q CA 2.448 58.258 55.803 0.012 0.000 0.843 66 Q CB -0.399 28.345 28.738 0.010 0.000 0.904 66 Q HN 0.621 nan 8.270 nan 0.000 0.420 67 T N 0.836 115.396 114.554 0.011 0.000 2.652 67 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 67 T C 1.731 176.439 174.700 0.013 0.000 1.039 67 T CA 1.671 63.778 62.100 0.012 0.000 1.153 67 T CB -0.415 68.460 68.868 0.010 0.000 0.863 67 T HN 0.394 nan 8.240 nan 0.000 0.428 68 R N 1.208 121.714 120.500 0.010 0.000 2.094 68 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 68 R C 1.996 178.307 176.300 0.018 0.000 1.137 68 R CA 2.219 58.325 56.100 0.011 0.000 0.943 68 R CB -0.472 29.833 30.300 0.009 0.000 0.850 68 R HN 0.244 nan 8.270 nan 0.000 0.433 69 D N -0.628 119.785 120.400 0.022 0.000 2.149 69 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 69 D C 1.751 178.070 176.300 0.031 0.000 0.990 69 D CA 1.592 55.610 54.000 0.029 0.000 0.839 69 D CB -0.579 40.237 40.800 0.027 0.000 0.948 69 D HN 0.569 nan 8.370 nan 0.000 0.460 70 G N 0.769 109.584 108.800 0.026 0.000 2.421 70 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 70 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 70 G C 1.839 176.760 174.900 0.036 0.000 1.171 70 G CA 0.396 45.513 45.100 0.028 0.000 0.775 70 G HN 0.271 nan 8.290 nan 0.000 0.543 71 I N 0.553 121.141 120.570 0.029 0.000 2.179 71 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 71 I C 2.701 178.851 176.117 0.054 0.000 1.088 71 I CA 0.822 62.139 61.300 0.028 0.000 1.357 71 I CB -0.208 37.788 38.000 -0.007 0.000 1.051 71 I HN 0.155 nan 8.210 nan 0.000 0.409 72 I N 0.787 121.385 120.570 0.045 0.000 2.163 72 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 72 I C 2.811 179.005 176.117 0.129 0.000 1.085 72 I CA 1.516 62.870 61.300 0.090 0.000 1.347 72 I CB -0.569 37.473 38.000 0.070 0.000 1.044 72 I HN 0.203 nan 8.210 nan 0.000 0.408 73 A N 0.888 123.757 122.820 0.081 0.000 1.940 73 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 73 A C 2.422 180.041 177.584 0.059 0.000 1.176 73 A CA 2.046 54.120 52.037 0.061 0.000 0.631 73 A CB -1.414 17.612 19.000 0.043 0.000 0.814 73 A HN 0.495 nan 8.150 nan 0.000 0.446 74 G N -1.574 107.272 108.800 0.076 0.000 2.394 74 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 74 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 74 G C 1.436 176.387 174.900 0.085 0.000 1.165 74 G CA 1.023 46.167 45.100 0.074 0.000 0.784 74 G HN 0.463 nan 8.290 nan 0.000 0.535 75 F N 1.849 121.780 119.950 -0.031 0.000 2.102 75 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 75 F C 2.672 178.442 175.800 -0.049 0.000 1.105 75 F CA 1.772 59.736 58.000 -0.060 0.000 1.239 75 F CB -0.088 38.842 39.000 -0.116 0.000 0.991 75 F HN 0.043 nan 8.300 nan 0.000 0.474 76 K N 0.072 120.434 120.400 -0.065 0.000 2.097 76 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 76 K C 2.148 178.663 176.600 -0.141 0.000 1.049 76 K CA 1.410 57.619 56.287 -0.129 0.000 0.933 76 K CB -0.242 32.247 32.500 -0.019 0.000 0.717 76 K HN 0.260 nan 8.250 nan 0.000 0.442 77 K N 0.748 121.099 120.400 -0.080 0.000 2.026 77 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 77 K C 2.285 178.830 176.600 -0.093 0.000 1.048 77 K CA 1.264 57.517 56.287 -0.057 0.000 0.929 77 K CB -0.163 32.330 32.500 -0.012 0.000 0.713 77 K HN 0.136 nan 8.250 nan 0.000 0.439 78 A N 1.419 124.158 122.820 -0.135 0.000 1.908 78 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 78 A C 2.112 179.503 177.584 -0.322 0.000 1.181 78 A CA 1.324 53.238 52.037 -0.206 0.000 0.627 78 A CB -0.668 18.205 19.000 -0.212 0.000 0.818 78 A HN 0.193 nan 8.150 nan 0.000 0.445 79 L N -0.720 120.269 121.223 -0.390 0.000 2.046 79 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 79 L C 2.297 179.045 176.870 -0.204 0.000 1.077 79 L CA 1.480 56.112 54.840 -0.345 0.000 0.747 79 L CB -0.753 41.070 42.059 -0.392 0.000 0.896 79 L HN 0.306 nan 8.230 nan 0.000 0.432 80 D N 0.225 120.528 120.400 -0.161 0.000 2.108 80 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 80 D C 2.116 178.373 176.300 -0.071 0.000 0.995 80 D CA 1.505 55.448 54.000 -0.095 0.000 0.834 80 D CB -0.015 40.743 40.800 -0.070 0.000 0.967 80 D HN 0.270 nan 8.370 nan 0.000 0.446 81 E N -0.811 119.351 120.200 -0.063 0.000 2.058 81 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 81 E C 2.035 178.614 176.600 -0.036 0.000 0.997 81 E CA 1.980 58.368 56.400 -0.021 0.000 0.801 81 E CB 0.044 29.766 29.700 0.037 0.000 0.746 81 E HN 0.414 nan 8.360 nan 0.000 0.450 82 T N -4.116 110.376 114.554 -0.102 0.000 3.014 82 T HA 0.149 4.499 4.350 -0.000 0.000 0.263 82 T C 1.622 176.276 174.700 -0.077 0.000 1.078 82 T CA 0.686 62.722 62.100 -0.107 0.000 1.135 82 T CB 0.395 69.133 68.868 -0.216 0.000 0.895 82 T HN 0.307 nan 8.240 nan 0.000 0.480 83 G N 0.750 109.500 108.800 -0.084 0.000 2.157 83 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 83 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 83 G C -0.216 174.642 174.900 -0.070 0.000 0.982 83 G CA 0.016 45.081 45.100 -0.058 0.000 0.650 83 G HN 0.579 nan 8.290 nan 0.000 0.527 84 L N 1.178 122.337 121.223 -0.107 0.000 2.418 84 L HA 0.771 5.111 4.340 -0.000 0.000 0.265 84 L C 1.031 177.808 176.870 -0.156 0.000 1.143 84 L CA -0.497 54.268 54.840 -0.125 0.000 0.809 84 L CB 1.150 43.138 42.059 -0.117 0.000 1.124 84 L HN 0.427 nan 8.230 nan 0.000 0.456 85 I N -0.602 119.846 120.570 -0.203 0.000 3.133 85 I HA 0.654 4.824 4.170 -0.000 0.000 0.311 85 I C -0.930 175.116 176.117 -0.119 0.000 1.072 85 I CA -0.983 60.214 61.300 -0.172 0.000 1.015 85 I CB 2.119 39.992 38.000 -0.211 0.000 1.233 85 I HN 0.094 nan 8.210 nan 0.000 0.473 86 V N 3.589 123.484 119.914 -0.032 0.000 2.266 86 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 86 V C -1.808 174.284 176.094 -0.003 0.000 1.032 86 V CA -0.990 61.353 62.300 0.072 0.000 0.806 86 V CB 0.609 32.566 31.823 0.223 0.000 1.052 86 V HN 0.719 nan 8.190 nan 0.000 0.449 87 P HA 0.018 nan 4.420 nan 0.000 0.222 87 P C 0.299 177.576 177.300 -0.037 0.000 1.153 87 P CA 0.955 64.045 63.100 -0.018 0.000 0.798 87 P CB 0.374 32.108 31.700 0.056 0.000 0.796 88 M N -0.001 119.558 119.600 -0.069 0.000 2.520 88 M HA 0.412 4.892 4.480 -0.000 0.000 0.280 88 M C -1.932 174.240 176.300 -0.214 0.000 1.232 88 M CA -1.128 54.065 55.300 -0.178 0.000 0.892 88 M CB 2.389 34.797 32.600 -0.320 0.000 1.728 88 M HN -0.249 nan 8.290 nan 0.000 0.475 89 V N -0.026 119.720 119.914 -0.279 0.000 3.102 89 V HA 0.996 5.116 4.120 -0.000 0.000 0.312 89 V C -0.888 175.019 176.094 -0.312 0.000 1.135 89 V CA -0.337 61.708 62.300 -0.425 0.000 1.022 89 V CB 1.732 33.233 31.823 -0.538 0.000 1.056 89 V HN 1.042 nan 8.190 nan 0.000 0.436 90 T N 0.502 114.842 114.554 -0.358 0.000 2.841 90 T HA 0.721 5.071 4.350 -0.000 0.000 0.296 90 T C -0.738 173.883 174.700 -0.131 0.000 1.166 90 T CA -0.011 61.952 62.100 -0.227 0.000 1.007 90 T CB 2.141 70.830 68.868 -0.298 0.000 1.253 90 T HN 1.154 nan 8.240 nan 0.000 0.511 91 T N 3.170 117.732 114.554 0.013 0.000 2.856 91 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 91 T C -0.402 174.359 174.700 0.102 0.000 1.008 91 T CA -0.786 61.337 62.100 0.039 0.000 0.997 91 T CB 1.157 70.008 68.868 -0.029 0.000 0.992 91 T HN 0.581 nan 8.240 nan 0.000 0.454 92 N N 2.832 121.526 118.700 -0.011 0.000 2.406 92 N HA 0.166 4.906 4.740 -0.000 0.000 0.251 92 N C -0.347 174.878 175.510 -0.474 0.000 1.069 92 N CA -0.317 52.499 53.050 -0.390 0.000 0.947 92 N CB 0.158 38.293 38.487 -0.587 0.000 1.111 92 N HN 0.592 nan 8.380 nan 0.000 0.497 93 L N 4.392 125.329 121.223 -0.476 0.000 3.141 93 L HA 0.261 4.601 4.340 -0.000 0.000 0.267 93 L C 0.073 176.619 176.870 -0.540 0.000 1.281 93 L CA -0.158 54.129 54.840 -0.922 0.000 1.037 93 L CB -0.256 41.220 42.059 -0.971 0.000 1.407 93 L HN 0.507 nan 8.230 nan 0.000 0.566 94 F N -5.133 114.671 119.950 -0.244 0.000 2.856 94 F HA 0.262 4.789 4.527 -0.000 0.000 0.338 94 F C 1.747 177.571 175.800 0.040 0.000 1.005 94 F CA -0.206 57.723 58.000 -0.118 0.000 1.155 94 F CB -0.280 38.617 39.000 -0.171 0.000 1.010 94 F HN -0.272 nan 8.300 nan 0.000 0.587 95 T N -0.281 114.188 114.554 -0.141 0.000 2.735 95 T HA -0.089 4.261 4.350 -0.000 0.000 0.256 95 T C 0.673 175.361 174.700 -0.022 0.000 1.042 95 T CA 1.228 63.294 62.100 -0.056 0.000 1.147 95 T CB -0.521 68.216 68.868 -0.217 0.000 0.865 95 T HN 0.273 nan 8.240 nan 0.000 0.421 96 H N 2.323 121.321 119.070 -0.121 0.000 2.897 96 H HA 0.044 4.600 4.556 -0.000 0.000 0.347 96 H C -1.822 173.393 175.328 -0.189 0.000 1.068 96 H CA -1.600 54.285 56.048 -0.272 0.000 1.426 96 H CB 1.198 30.643 29.762 -0.529 0.000 1.410 96 H HN -0.034 nan 8.280 nan 0.000 0.597 97 P HA -0.208 nan 4.420 nan 0.000 0.217 97 P C 1.708 178.989 177.300 -0.032 0.000 1.148 97 P CA 0.888 63.894 63.100 -0.156 0.000 0.834 97 P CB 0.200 31.747 31.700 -0.255 0.000 0.783 98 V N -1.449 118.487 119.914 0.036 0.000 2.469 98 V HA -0.207 3.913 4.120 -0.000 0.000 0.251 98 V C 1.359 177.341 176.094 -0.188 0.000 1.064 98 V CA 1.713 63.904 62.300 -0.183 0.000 1.066 98 V CB -1.016 30.540 31.823 -0.445 0.000 0.667 98 V HN -0.034 nan 8.190 nan 0.000 0.461 99 F N 1.184 121.171 119.950 0.062 0.000 2.693 99 F HA 0.191 4.718 4.527 -0.000 0.000 0.303 99 F C 1.976 177.763 175.800 -0.023 0.000 1.143 99 F CA 0.113 58.114 58.000 0.003 0.000 1.389 99 F CB -0.846 38.139 39.000 -0.026 0.000 1.060 99 F HN 0.316 nan 8.300 nan 0.000 0.535 100 K N -0.429 120.039 120.400 0.113 0.000 2.211 100 K HA -0.224 4.096 4.320 -0.000 0.000 0.204 100 K C 0.910 177.533 176.600 0.037 0.000 1.047 100 K CA 2.044 58.364 56.287 0.056 0.000 0.935 100 K CB -0.220 32.292 32.500 0.020 0.000 0.728 100 K HN 0.173 nan 8.250 nan 0.000 0.452 101 D N 0.259 120.686 120.400 0.046 0.000 2.395 101 D HA 0.190 4.830 4.640 -0.000 0.000 0.213 101 D C 0.068 176.372 176.300 0.005 0.000 1.110 101 D CA 0.644 54.656 54.000 0.021 0.000 0.835 101 D CB 0.868 41.683 40.800 0.024 0.000 0.965 101 D HN 0.466 nan 8.370 nan 0.000 0.505 102 G N -1.947 106.866 108.800 0.021 0.000 2.408 102 G HA2 0.241 4.201 3.960 -0.000 0.000 0.682 102 G HA3 0.241 4.201 3.960 -0.000 0.000 0.682 102 G C 0.484 175.407 174.900 0.039 0.000 1.303 102 G CA -0.357 44.710 45.100 -0.055 0.000 0.966 102 G HN 0.269 nan 8.290 nan 0.000 0.560 103 G N -1.196 107.505 108.800 -0.165 0.000 2.651 103 G HA2 0.437 4.397 3.960 -0.000 0.000 0.226 103 G HA3 0.437 4.397 3.960 -0.000 0.000 0.226 103 G C 1.411 176.288 174.900 -0.039 0.000 1.542 103 G CA 1.082 46.079 45.100 -0.172 0.000 0.868 103 G HN 0.538 nan 8.290 nan 0.000 0.588 104 F N 2.182 121.988 119.950 -0.240 0.000 2.202 104 F HA 0.007 4.534 4.527 -0.000 0.000 0.301 104 F C 2.696 178.372 175.800 -0.207 0.000 1.082 104 F CA 1.443 59.292 58.000 -0.252 0.000 1.313 104 F CB -0.797 37.934 39.000 -0.448 0.000 1.024 104 F HN 0.288 nan 8.300 nan 0.000 0.495 105 T N -4.169 110.359 114.554 -0.042 0.000 3.252 105 T HA 0.240 4.590 4.350 -0.000 0.000 0.286 105 T C 0.492 175.188 174.700 -0.008 0.000 1.013 105 T CA -0.154 61.927 62.100 -0.031 0.000 0.914 105 T CB -0.356 68.464 68.868 -0.079 0.000 1.131 105 T HN 0.017 nan 8.240 nan 0.000 0.529 106 S N 1.229 116.942 115.700 0.022 0.000 2.563 106 S HA 0.101 4.571 4.470 -0.000 0.000 0.284 106 S C 1.370 175.991 174.600 0.035 0.000 1.331 106 S CA -0.372 57.851 58.200 0.039 0.000 1.047 106 S CB 0.197 63.447 63.200 0.084 0.000 0.859 106 S HN 0.431 nan 8.310 nan 0.000 0.514 107 N N 2.233 120.950 118.700 0.028 0.000 2.223 107 N HA -0.064 4.676 4.740 -0.000 0.000 0.185 107 N C 0.201 175.728 175.510 0.028 0.000 1.016 107 N CA 0.773 53.839 53.050 0.026 0.000 0.863 107 N CB -0.329 38.172 38.487 0.022 0.000 0.983 107 N HN 0.688 nan 8.380 nan 0.000 0.429 108 D N 0.623 121.043 120.400 0.032 0.000 2.339 108 D HA 0.012 4.652 4.640 -0.000 0.000 0.256 108 D C 1.062 177.389 176.300 0.045 0.000 1.214 108 D CA -0.094 53.925 54.000 0.031 0.000 0.877 108 D CB 0.864 41.678 40.800 0.024 0.000 1.111 108 D HN 0.064 nan 8.370 nan 0.000 0.478 109 R N 2.415 122.938 120.500 0.038 0.000 2.127 109 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 109 R C 2.051 178.387 176.300 0.060 0.000 1.134 109 R CA 1.752 57.879 56.100 0.046 0.000 0.975 109 R CB 0.043 30.363 30.300 0.033 0.000 0.865 109 R HN 0.479 nan 8.270 nan 0.000 0.447 110 S N -0.672 115.058 115.700 0.050 0.000 2.402 110 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 110 S C 1.932 176.595 174.600 0.106 0.000 1.021 110 S CA 1.221 59.455 58.200 0.057 0.000 0.974 110 S CB -0.176 63.035 63.200 0.018 0.000 0.800 110 S HN 0.159 nan 8.310 nan 0.000 0.484 111 V N 2.473 122.450 119.914 0.105 0.000 2.358 111 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 111 V C 2.931 179.181 176.094 0.260 0.000 1.047 111 V CA 1.939 64.348 62.300 0.181 0.000 1.035 111 V CB -0.834 31.070 31.823 0.135 0.000 0.658 111 V HN 0.485 nan 8.190 nan 0.000 0.452 112 R N 0.169 120.777 120.500 0.181 0.000 2.091 112 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 112 R C 2.529 178.940 176.300 0.185 0.000 1.136 112 R CA 1.614 57.824 56.100 0.182 0.000 0.959 112 R CB -0.413 29.957 30.300 0.118 0.000 0.856 112 R HN 0.497 nan 8.270 nan 0.000 0.437 113 R N -0.420 120.171 120.500 0.153 0.000 2.075 113 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 113 R C 2.227 178.624 176.300 0.163 0.000 1.126 113 R CA 1.567 57.743 56.100 0.127 0.000 0.963 113 R CB -0.536 29.822 30.300 0.097 0.000 0.858 113 R HN 0.251 nan 8.270 nan 0.000 0.435 114 Y N 1.544 121.900 120.300 0.094 0.000 2.145 114 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 114 Y C 2.309 178.321 175.900 0.187 0.000 1.145 114 Y CA 1.149 59.312 58.100 0.104 0.000 1.148 114 Y CB -0.590 37.904 38.460 0.057 0.000 0.981 114 Y HN 0.053 nan 8.280 nan 0.000 0.507 115 A N 0.670 123.565 122.820 0.125 0.000 1.917 115 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 115 A C 2.360 179.983 177.584 0.065 0.000 1.182 115 A CA 2.192 54.260 52.037 0.052 0.000 0.633 115 A CB -1.222 17.847 19.000 0.114 0.000 0.819 115 A HN 0.590 nan 8.150 nan 0.000 0.448 116 I N -1.198 119.477 120.570 0.175 0.000 2.179 116 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 116 I C 2.733 178.862 176.117 0.020 0.000 1.088 116 I CA 1.132 62.525 61.300 0.155 0.000 1.357 116 I CB -0.444 37.587 38.000 0.051 0.000 1.051 116 I HN 0.237 nan 8.210 nan 0.000 0.409 117 R N 1.067 121.544 120.500 -0.038 0.000 2.103 117 R HA -0.207 4.133 4.340 -0.000 0.000 0.242 117 R C 2.183 178.419 176.300 -0.106 0.000 1.142 117 R CA 1.387 57.442 56.100 -0.075 0.000 0.960 117 R CB -0.744 29.531 30.300 -0.041 0.000 0.858 117 R HN 0.399 nan 8.270 nan 0.000 0.439 118 K N 0.528 120.808 120.400 -0.201 0.000 2.097 118 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 118 K C 1.976 178.537 176.600 -0.065 0.000 1.049 118 K CA 1.236 57.415 56.287 -0.179 0.000 0.933 118 K CB 0.131 32.461 32.500 -0.284 0.000 0.717 118 K HN -0.033 nan 8.250 nan 0.000 0.442 119 V N 1.527 121.430 119.914 -0.019 0.000 2.453 119 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 119 V C 2.242 178.377 176.094 0.067 0.000 1.048 119 V CA 1.300 63.636 62.300 0.059 0.000 1.049 119 V CB -0.339 31.594 31.823 0.182 0.000 0.672 119 V HN 0.301 nan 8.190 nan 0.000 0.457 120 L N -0.214 121.010 121.223 0.002 0.000 2.042 120 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 120 L C 2.760 179.658 176.870 0.047 0.000 1.076 120 L CA 1.974 56.770 54.840 -0.074 0.000 0.749 120 L CB -0.623 41.249 42.059 -0.311 0.000 0.893 120 L HN 0.253 nan 8.230 nan 0.000 0.432 121 R N -0.132 120.383 120.500 0.026 0.000 2.105 121 R HA -0.254 4.086 4.340 -0.000 0.000 0.239 121 R C 2.349 178.696 176.300 0.079 0.000 1.135 121 R CA 1.829 57.965 56.100 0.060 0.000 0.967 121 R CB -0.069 30.247 30.300 0.026 0.000 0.861 121 R HN 0.248 nan 8.270 nan 0.000 0.442 122 Q N 0.208 120.047 119.800 0.065 0.000 2.123 122 Q HA -0.052 4.288 4.340 -0.000 0.000 0.199 122 Q C 1.929 177.955 176.000 0.043 0.000 0.966 122 Q CA 1.643 57.477 55.803 0.051 0.000 0.845 122 Q CB -0.029 28.724 28.738 0.025 0.000 0.907 122 Q HN 0.359 nan 8.270 nan 0.000 0.439 123 M N 0.174 119.837 119.600 0.105 0.000 2.108 123 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 123 M C 1.309 177.598 176.300 -0.018 0.000 1.066 123 M CA 1.648 57.023 55.300 0.124 0.000 1.107 123 M CB -0.323 32.503 32.600 0.377 0.000 1.356 123 M HN 0.158 nan 8.290 nan 0.000 0.406 124 D N 0.668 121.140 120.400 0.120 0.000 2.092 124 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 124 D C 1.903 178.166 176.300 -0.062 0.000 0.994 124 D CA 1.206 55.236 54.000 0.051 0.000 0.828 124 D CB -0.486 40.438 40.800 0.206 0.000 0.963 124 D HN 0.207 nan 8.370 nan 0.000 0.450 125 L N 1.115 122.349 121.223 0.019 0.000 2.083 125 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 125 L C 2.159 179.040 176.870 0.019 0.000 1.083 125 L CA 2.018 56.888 54.840 0.051 0.000 0.752 125 L CB -1.042 41.090 42.059 0.122 0.000 0.899 125 L HN 0.046 nan 8.230 nan 0.000 0.433 126 G N -0.968 107.799 108.800 -0.055 0.000 2.433 126 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 126 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 126 G C 1.632 176.432 174.900 -0.166 0.000 1.186 126 G CA 0.992 46.030 45.100 -0.104 0.000 0.779 126 G HN 0.639 nan 8.290 nan 0.000 0.543 127 A N 0.607 123.213 122.820 -0.357 0.000 1.917 127 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 127 A C 2.171 179.616 177.584 -0.231 0.000 1.182 127 A CA 2.170 53.914 52.037 -0.487 0.000 0.633 127 A CB -0.548 17.652 19.000 -1.334 0.000 0.819 127 A HN 0.494 nan 8.150 nan 0.000 0.448 128 E N -0.490 119.616 120.200 -0.156 0.000 2.153 128 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 128 E C 1.517 178.119 176.600 0.002 0.000 0.988 128 E CA 0.843 57.218 56.400 -0.042 0.000 0.811 128 E CB -0.124 29.579 29.700 0.005 0.000 0.746 128 E HN 0.653 nan 8.360 nan 0.000 0.466 129 L N -0.866 120.373 121.223 0.027 0.000 2.592 129 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 129 L C 1.310 178.195 176.870 0.025 0.000 1.127 129 L CA 0.433 55.317 54.840 0.073 0.000 0.884 129 L CB 0.372 42.552 42.059 0.201 0.000 1.065 129 L HN 0.366 nan 8.230 nan 0.000 0.457 130 G N 0.278 109.066 108.800 -0.021 0.000 2.141 130 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 130 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 130 G C 0.441 175.310 174.900 -0.052 0.000 0.982 130 G CA 0.015 45.092 45.100 -0.038 0.000 0.662 130 G HN 0.480 nan 8.290 nan 0.000 0.527 131 A N -0.452 122.331 122.820 -0.061 0.000 2.498 131 A HA 0.622 4.942 4.320 -0.000 0.000 0.239 131 A C 1.200 178.717 177.584 -0.111 0.000 1.068 131 A CA 1.347 53.335 52.037 -0.083 0.000 0.766 131 A CB 0.296 19.232 19.000 -0.105 0.000 1.003 131 A HN 0.479 nan 8.150 nan 0.000 0.497 132 K N 0.014 120.349 120.400 -0.109 0.000 2.348 132 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 132 K C -0.214 176.275 176.600 -0.184 0.000 1.052 132 K CA 0.873 57.081 56.287 -0.131 0.000 1.004 132 K CB 0.576 33.015 32.500 -0.101 0.000 0.873 132 K HN 0.685 nan 8.250 nan 0.000 0.523 133 T N 1.005 115.452 114.554 -0.178 0.000 2.876 133 T HA 0.418 4.768 4.350 -0.000 0.000 0.289 133 T C -1.498 173.064 174.700 -0.230 0.000 1.014 133 T CA -0.713 61.262 62.100 -0.208 0.000 0.986 133 T CB 2.015 70.806 68.868 -0.129 0.000 1.021 133 T HN -0.106 nan 8.240 nan 0.000 0.458 134 L N 3.868 124.939 121.223 -0.252 0.000 2.298 134 L HA 0.671 5.011 4.340 -0.000 0.000 0.284 134 L C -0.857 176.010 176.870 -0.006 0.000 1.013 134 L CA -0.486 54.273 54.840 -0.135 0.000 0.824 134 L CB 1.008 43.004 42.059 -0.105 0.000 1.221 134 L HN 0.464 nan 8.230 nan 0.000 0.418 135 V N 6.505 126.399 119.914 -0.034 0.000 2.509 135 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 135 V C -0.075 176.107 176.094 0.147 0.000 1.047 135 V CA -0.415 61.907 62.300 0.038 0.000 0.952 135 V CB 1.578 33.352 31.823 -0.082 0.000 0.988 135 V HN 0.580 nan 8.190 nan 0.000 0.469 136 L N 4.836 126.209 121.223 0.250 0.000 2.316 136 L HA 0.439 4.779 4.340 -0.000 0.000 0.280 136 L C -1.082 175.981 176.870 0.322 0.000 1.006 136 L CA -0.056 54.960 54.840 0.293 0.000 0.836 136 L CB 1.346 43.655 42.059 0.417 0.000 1.221 136 L HN 0.725 nan 8.230 nan 0.000 0.418 137 W N 3.803 125.146 121.300 0.070 0.000 2.318 137 W HA 0.596 5.256 4.660 -0.000 0.000 0.315 137 W C 0.490 176.995 176.519 -0.024 0.000 1.033 137 W CA -1.359 56.005 57.345 0.032 0.000 1.275 137 W CB 1.736 31.190 29.460 -0.010 0.000 1.250 137 W HN 0.483 nan 8.180 nan 0.000 0.421 138 G N 3.785 112.264 108.800 -0.534 0.000 3.717 138 G HA2 0.284 4.244 3.960 -0.000 0.000 0.258 138 G HA3 0.284 4.244 3.960 -0.000 0.000 0.258 138 G C 0.967 175.276 174.900 -0.984 0.000 1.088 138 G CA 0.043 44.763 45.100 -0.633 0.000 1.737 138 G HN 0.847 nan 8.290 nan 0.000 0.648 139 G N 1.119 108.802 108.800 -1.863 0.000 2.462 139 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 139 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 139 G C 1.675 176.143 174.900 -0.720 0.000 1.121 139 G CA 0.154 44.209 45.100 -1.742 0.000 0.758 139 G HN 0.429 nan 8.290 nan 0.000 0.559 140 R N 0.374 120.545 120.500 -0.549 0.000 2.362 140 R HA 0.128 4.468 4.340 -0.000 0.000 0.227 140 R C -0.300 175.856 176.300 -0.240 0.000 0.905 140 R CA -0.027 55.907 56.100 -0.277 0.000 1.067 140 R CB 0.379 30.588 30.300 -0.152 0.000 1.078 140 R HN 0.254 nan 8.270 nan 0.000 0.516 141 E N 1.412 121.432 120.200 -0.300 0.000 2.070 141 E HA 0.405 4.755 4.350 -0.000 0.000 0.282 141 E C 0.691 177.200 176.600 -0.151 0.000 1.104 141 E CA -0.015 56.251 56.400 -0.222 0.000 0.876 141 E CB 0.960 30.506 29.700 -0.257 0.000 1.055 141 E HN 0.371 nan 8.360 nan 0.000 0.401 142 G N 0.905 109.640 108.800 -0.108 0.000 2.491 142 G HA2 0.538 4.498 3.960 -0.000 0.000 0.183 142 G HA3 0.538 4.498 3.960 -0.000 0.000 0.183 142 G C -1.454 173.403 174.900 -0.072 0.000 1.221 142 G CA 0.026 45.073 45.100 -0.088 0.000 0.996 142 G HN 0.722 nan 8.290 nan 0.000 0.474 143 A N -1.839 120.929 122.820 -0.086 0.000 2.566 143 A HA 0.775 5.095 4.320 -0.000 0.000 0.290 143 A C -0.220 177.259 177.584 -0.174 0.000 1.071 143 A CA 0.519 52.501 52.037 -0.091 0.000 0.658 143 A CB 1.030 20.003 19.000 -0.045 0.000 1.285 143 A HN 0.629 nan 8.150 nan 0.000 0.427 144 E N -0.880 119.133 120.200 -0.311 0.000 2.340 144 E HA 0.265 4.615 4.350 -0.000 0.000 0.198 144 E C -1.100 175.007 176.600 -0.822 0.000 0.961 144 E CA 1.064 57.079 56.400 -0.642 0.000 0.905 144 E CB 0.305 29.423 29.700 -0.970 0.000 0.884 144 E HN 0.519 nan 8.360 nan 0.000 0.491 145 Y N 0.107 120.403 120.300 -0.007 0.000 2.361 145 Y HA 0.279 4.829 4.550 -0.000 0.000 0.337 145 Y C 0.615 176.513 175.900 -0.004 0.000 0.965 145 Y CA -1.333 56.764 58.100 -0.004 0.000 1.091 145 Y CB 1.543 40.001 38.460 -0.004 0.000 1.182 145 Y HN -0.222 nan 8.280 nan 0.000 0.450 146 D N 0.645 121.117 120.400 0.120 0.000 2.123 146 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 146 D C 1.877 178.218 176.300 0.067 0.000 0.992 146 D CA 2.233 56.273 54.000 0.068 0.000 0.833 146 D CB -0.192 40.639 40.800 0.052 0.000 0.954 146 D HN 0.577 nan 8.370 nan 0.000 0.455 147 S N -0.063 115.685 115.700 0.079 0.000 2.555 147 S HA 0.128 4.598 4.470 -0.000 0.000 0.230 147 S C 1.804 176.437 174.600 0.056 0.000 0.978 147 S CA 0.602 58.834 58.200 0.053 0.000 0.934 147 S CB 0.102 63.324 63.200 0.036 0.000 0.766 147 S HN 0.235 nan 8.310 nan 0.000 0.533 148 A N 0.319 123.190 122.820 0.085 0.000 2.218 148 A HA 0.444 4.764 4.320 -0.000 0.000 0.209 148 A C 0.773 178.387 177.584 0.050 0.000 1.168 148 A CA 0.181 52.264 52.037 0.076 0.000 0.804 148 A CB -0.060 19.018 19.000 0.130 0.000 0.834 148 A HN 0.393 nan 8.150 nan 0.000 0.482 149 K N 0.716 121.140 120.400 0.039 0.000 2.535 149 K HA 0.232 4.552 4.320 -0.000 0.000 0.250 149 K C -1.901 174.712 176.600 0.022 0.000 0.948 149 K CA -0.486 55.816 56.287 0.025 0.000 0.796 149 K CB 1.210 33.718 32.500 0.012 0.000 1.216 149 K HN 0.026 nan 8.250 nan 0.000 0.432 150 D N 5.055 125.468 120.400 0.022 0.000 2.393 150 D HA 0.068 4.708 4.640 -0.000 0.000 0.232 150 D C 0.659 176.974 176.300 0.024 0.000 1.192 150 D CA -0.049 53.964 54.000 0.023 0.000 0.882 150 D CB 1.131 41.944 40.800 0.022 0.000 1.038 150 D HN 0.371 nan 8.370 nan 0.000 0.499 151 V N 3.646 123.574 119.914 0.024 0.000 2.343 151 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 151 V C 2.532 178.648 176.094 0.038 0.000 1.051 151 V CA 1.764 64.080 62.300 0.026 0.000 1.036 151 V CB -0.464 31.372 31.823 0.021 0.000 0.654 151 V HN 0.565 nan 8.190 nan 0.000 0.451 152 S N -0.279 115.443 115.700 0.037 0.000 2.356 152 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 152 S C 2.175 176.804 174.600 0.048 0.000 1.032 152 S CA 1.678 59.904 58.200 0.043 0.000 1.005 152 S CB -0.363 62.857 63.200 0.033 0.000 0.867 152 S HN 0.622 nan 8.310 nan 0.000 0.449 153 A N 1.288 124.132 122.820 0.040 0.000 1.908 153 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 153 A C 2.432 180.047 177.584 0.052 0.000 1.181 153 A CA 1.960 54.021 52.037 0.039 0.000 0.627 153 A CB -1.331 17.686 19.000 0.030 0.000 0.818 153 A HN 0.746 nan 8.150 nan 0.000 0.445 154 A N -0.433 122.418 122.820 0.052 0.000 1.933 154 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 154 A C 2.142 179.796 177.584 0.116 0.000 1.175 154 A CA 1.421 53.495 52.037 0.062 0.000 0.628 154 A CB -0.525 18.497 19.000 0.037 0.000 0.814 154 A HN 0.477 nan 8.150 nan 0.000 0.444 155 L N -0.716 120.578 121.223 0.118 0.000 2.093 155 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 155 L C 2.000 179.010 176.870 0.232 0.000 1.085 155 L CA 1.150 56.103 54.840 0.189 0.000 0.755 155 L CB -0.556 41.600 42.059 0.162 0.000 0.904 155 L HN 0.279 nan 8.230 nan 0.000 0.435 156 D N -0.063 120.416 120.400 0.133 0.000 2.097 156 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 156 D C 2.347 178.699 176.300 0.086 0.000 0.989 156 D CA 0.960 55.011 54.000 0.086 0.000 0.827 156 D CB -0.053 40.776 40.800 0.048 0.000 0.966 156 D HN 0.100 nan 8.370 nan 0.000 0.456 157 R N -0.237 120.318 120.500 0.091 0.000 2.148 157 R HA -0.099 4.241 4.340 -0.000 0.000 0.223 157 R C 2.126 178.482 176.300 0.094 0.000 1.088 157 R CA 0.387 56.525 56.100 0.063 0.000 0.985 157 R CB -0.724 29.605 30.300 0.048 0.000 0.880 157 R HN 0.333 nan 8.270 nan 0.000 0.451 158 Y N 1.848 122.171 120.300 0.038 0.000 2.184 158 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 158 Y C 2.562 178.513 175.900 0.085 0.000 1.129 158 Y CA 1.214 59.350 58.100 0.061 0.000 1.144 158 Y CB -0.327 38.137 38.460 0.006 0.000 0.995 158 Y HN -0.050 nan 8.280 nan 0.000 0.513 159 R N 0.577 121.280 120.500 0.339 0.000 2.073 159 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 159 R C 2.335 178.590 176.300 -0.075 0.000 1.134 159 R CA 1.929 58.049 56.100 0.035 0.000 0.952 159 R CB -0.513 29.741 30.300 -0.077 0.000 0.850 159 R HN 0.468 nan 8.270 nan 0.000 0.433 160 E N -0.105 120.071 120.200 -0.041 0.000 2.097 160 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 160 E C 1.737 178.256 176.600 -0.136 0.000 1.000 160 E CA 1.485 57.838 56.400 -0.078 0.000 0.804 160 E CB -0.176 29.495 29.700 -0.048 0.000 0.740 160 E HN 0.511 nan 8.360 nan 0.000 0.454 161 A N 1.120 123.810 122.820 -0.217 0.000 1.898 161 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 161 A C 2.260 179.624 177.584 -0.366 0.000 1.181 161 A CA 1.102 52.880 52.037 -0.430 0.000 0.620 161 A CB -0.575 17.815 19.000 -1.017 0.000 0.819 161 A HN 0.321 nan 8.150 nan 0.000 0.442 162 L N -0.397 120.669 121.223 -0.260 0.000 2.093 162 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 162 L C 2.280 179.065 176.870 -0.143 0.000 1.085 162 L CA 1.177 55.911 54.840 -0.176 0.000 0.755 162 L CB -0.804 41.148 42.059 -0.179 0.000 0.904 162 L HN 0.353 nan 8.230 nan 0.000 0.435 163 N N 0.555 119.155 118.700 -0.165 0.000 2.104 163 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 163 N C 1.873 177.356 175.510 -0.045 0.000 1.024 163 N CA 1.235 54.225 53.050 -0.099 0.000 0.853 163 N CB -0.360 38.060 38.487 -0.111 0.000 1.008 163 N HN 0.288 nan 8.380 nan 0.000 0.424 164 L N 0.707 121.890 121.223 -0.067 0.000 2.017 164 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 164 L C 1.970 178.853 176.870 0.021 0.000 1.073 164 L CA 1.011 55.834 54.840 -0.029 0.000 0.745 164 L CB -0.247 41.776 42.059 -0.060 0.000 0.894 164 L HN 0.120 nan 8.230 nan 0.000 0.432 165 L N -0.181 121.033 121.223 -0.014 0.000 2.079 165 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 165 L C 2.830 179.772 176.870 0.120 0.000 1.081 165 L CA 1.234 56.119 54.840 0.075 0.000 0.752 165 L CB -0.989 41.076 42.059 0.010 0.000 0.896 165 L HN 0.382 nan 8.230 nan 0.000 0.433 166 A N -0.511 122.274 122.820 -0.058 0.000 1.898 166 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 166 A C 2.218 179.881 177.584 0.132 0.000 1.181 166 A CA 1.575 53.622 52.037 0.017 0.000 0.620 166 A CB -0.455 18.556 19.000 0.017 0.000 0.819 166 A HN 0.368 nan 8.150 nan 0.000 0.442 167 Q N -1.016 118.844 119.800 0.101 0.000 2.030 167 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 167 Q C 1.866 177.930 176.000 0.107 0.000 0.986 167 Q CA 2.513 58.367 55.803 0.085 0.000 0.843 167 Q CB -0.739 28.041 28.738 0.069 0.000 0.904 167 Q HN 0.709 nan 8.270 nan 0.000 0.420 168 Y N 0.060 120.369 120.300 0.015 0.000 2.114 168 Y HA -0.207 4.343 4.550 -0.000 0.000 0.284 168 Y C 2.633 178.493 175.900 -0.066 0.000 1.143 168 Y CA 2.156 60.249 58.100 -0.012 0.000 1.135 168 Y CB -0.928 37.551 38.460 0.033 0.000 0.980 168 Y HN 0.249 nan 8.280 nan 0.000 0.499 169 S N -0.205 115.551 115.700 0.094 0.000 2.359 169 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 169 S C 1.992 176.510 174.600 -0.136 0.000 1.035 169 S CA 1.690 59.890 58.200 -0.000 0.000 1.018 169 S CB -0.450 62.967 63.200 0.363 0.000 0.876 169 S HN 0.591 nan 8.310 nan 0.000 0.448 170 E N 1.039 121.225 120.200 -0.024 0.000 2.077 170 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 170 E C 1.833 178.364 176.600 -0.115 0.000 0.989 170 E CA 1.324 57.700 56.400 -0.040 0.000 0.800 170 E CB -0.576 29.132 29.700 0.013 0.000 0.746 170 E HN 0.607 nan 8.360 nan 0.000 0.452 171 D N 0.136 120.446 120.400 -0.151 0.000 2.149 171 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 171 D C 1.744 177.869 176.300 -0.293 0.000 0.972 171 D CA 0.665 54.562 54.000 -0.172 0.000 0.835 171 D CB -0.116 40.609 40.800 -0.125 0.000 0.966 171 D HN 0.059 nan 8.370 nan 0.000 0.476 172 R N 0.017 120.191 120.500 -0.543 0.000 2.313 172 R HA 0.141 4.481 4.340 -0.000 0.000 0.199 172 R C 0.961 176.965 176.300 -0.494 0.000 0.958 172 R CA 0.575 56.260 56.100 -0.692 0.000 1.047 172 R CB 0.094 29.584 30.300 -1.349 0.000 0.955 172 R HN 0.139 nan 8.270 nan 0.000 0.481 173 G N 1.417 110.018 108.800 -0.332 0.000 2.246 173 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.273 173 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.273 173 G C 0.213 175.108 174.900 -0.009 0.000 1.055 173 G CA 0.106 45.125 45.100 -0.135 0.000 0.851 173 G HN 0.290 nan 8.290 nan 0.000 0.500 174 Y N -0.246 120.001 120.300 -0.088 0.000 2.457 174 Y HA 0.244 4.794 4.550 -0.000 0.000 0.292 174 Y C 2.542 178.392 175.900 -0.083 0.000 1.125 174 Y CA 0.655 58.708 58.100 -0.078 0.000 1.254 174 Y CB -0.409 38.007 38.460 -0.073 0.000 1.012 174 Y HN 1.217 nan 8.280 nan 0.000 0.555 175 G N 0.731 109.577 108.800 0.077 0.000 2.225 175 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 175 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 175 G C 0.077 174.929 174.900 -0.079 0.000 1.024 175 G CA 0.241 45.336 45.100 -0.009 0.000 0.784 175 G HN 0.281 nan 8.290 nan 0.000 0.507 176 L N -0.903 120.249 121.223 -0.117 0.000 2.418 176 L HA 0.576 4.916 4.340 -0.000 0.000 0.265 176 L C 1.258 177.835 176.870 -0.489 0.000 1.143 176 L CA -0.591 54.044 54.840 -0.341 0.000 0.809 176 L CB 0.800 42.578 42.059 -0.468 0.000 1.124 176 L HN 0.171 nan 8.230 nan 0.000 0.456 177 R N 0.810 120.985 120.500 -0.542 0.000 2.664 177 R HA 0.588 4.928 4.340 -0.000 0.000 0.286 177 R C -1.533 174.445 176.300 -0.538 0.000 0.967 177 R CA -0.638 55.226 56.100 -0.393 0.000 0.933 177 R CB 1.682 31.792 30.300 -0.317 0.000 1.146 177 R HN 0.255 nan 8.270 nan 0.000 0.468 178 F N 0.659 120.590 119.950 -0.032 0.000 2.482 178 F HA 0.572 5.099 4.527 -0.000 0.000 0.331 178 F C 0.068 176.000 175.800 0.219 0.000 1.115 178 F CA -0.881 57.132 58.000 0.022 0.000 0.955 178 F CB 2.158 41.081 39.000 -0.128 0.000 1.136 178 F HN 0.436 nan 8.300 nan 0.000 0.452 179 A N 4.226 127.258 122.820 0.354 0.000 2.311 179 A HA 0.732 5.052 4.320 -0.000 0.000 0.306 179 A C -0.924 176.825 177.584 0.275 0.000 1.189 179 A CA -0.599 51.607 52.037 0.282 0.000 0.791 179 A CB 0.294 19.447 19.000 0.255 0.000 1.172 179 A HN 0.530 nan 8.150 nan 0.000 0.481 180 I N 1.787 122.515 120.570 0.263 0.000 2.441 180 I HA 0.198 4.368 4.170 -0.000 0.000 0.287 180 I C 0.697 176.948 176.117 0.223 0.000 1.049 180 I CA -0.123 61.326 61.300 0.249 0.000 1.381 180 I CB 0.881 38.990 38.000 0.183 0.000 1.409 180 I HN 0.802 nan 8.210 nan 0.000 0.523 181 E N 8.610 128.978 120.200 0.280 0.000 2.073 181 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 181 E C -2.474 174.354 176.600 0.380 0.000 0.917 181 E CA -1.787 54.805 56.400 0.320 0.000 0.757 181 E CB 1.174 31.091 29.700 0.362 0.000 1.111 181 E HN 0.286 nan 8.360 nan 0.000 0.410 182 P HA 0.243 nan 4.420 nan 0.000 0.277 182 P C -1.344 176.143 177.300 0.312 0.000 1.240 182 P CA -0.469 62.778 63.100 0.245 0.000 0.798 182 P CB 0.949 32.756 31.700 0.179 0.000 0.979 183 K N 2.432 122.927 120.400 0.159 0.000 2.561 183 K HA 0.271 4.591 4.320 -0.000 0.000 0.254 183 K C -2.348 174.225 176.600 -0.045 0.000 0.942 183 K CA -1.666 54.598 56.287 -0.039 0.000 0.818 183 K CB 2.350 34.778 32.500 -0.120 0.000 1.306 183 K HN 0.109 nan 8.250 nan 0.000 0.435 184 P HA -0.102 nan 4.420 nan 0.000 0.220 184 P C -0.662 176.597 177.300 -0.067 0.000 1.152 184 P CA 0.978 64.039 63.100 -0.064 0.000 0.812 184 P CB 0.147 31.825 31.700 -0.037 0.000 0.792 185 N N -1.431 117.231 118.700 -0.064 0.000 3.227 185 N HA 0.068 4.808 4.740 -0.000 0.000 0.241 185 N C -1.387 174.104 175.510 -0.031 0.000 1.480 185 N CA -0.547 52.474 53.050 -0.048 0.000 0.886 185 N CB 1.166 39.632 38.487 -0.035 0.000 1.406 185 N HN -0.103 nan 8.380 nan 0.000 0.514 186 E N 0.029 120.223 120.200 -0.010 0.000 7.319 186 E HA -0.094 4.256 4.350 -0.000 0.000 0.251 186 E C -2.100 174.538 176.600 0.063 0.000 0.944 186 E CA -0.056 56.359 56.400 0.025 0.000 1.530 186 E CB 0.126 29.853 29.700 0.046 0.000 0.918 186 E HN 0.573 nan 8.360 nan 0.000 0.271 187 P HA -0.038 nan 4.420 nan 0.000 0.231 187 P C 0.103 177.385 177.300 -0.030 0.000 1.168 187 P CA 0.505 63.614 63.100 0.014 0.000 0.779 187 P CB 0.320 32.036 31.700 0.027 0.000 0.844 188 R N 0.031 120.493 120.500 -0.063 0.000 2.531 188 R HA 0.308 4.648 4.340 -0.000 0.000 0.273 188 R C 1.978 178.227 176.300 -0.084 0.000 1.070 188 R CA 0.175 56.223 56.100 -0.086 0.000 1.112 188 R CB -0.881 29.355 30.300 -0.108 0.000 1.049 188 R HN 0.005 nan 8.270 nan 0.000 0.508 189 G N 0.940 109.672 108.800 -0.114 0.000 2.476 189 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.218 189 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.218 189 G C -0.060 174.786 174.900 -0.089 0.000 1.164 189 G CA 0.946 45.978 45.100 -0.114 0.000 0.768 189 G HN 0.515 nan 8.290 nan 0.000 0.560 190 D N -0.566 119.777 120.400 -0.097 0.000 2.863 190 D HA 0.414 5.054 4.640 -0.000 0.000 0.245 190 D C -0.605 175.639 176.300 -0.093 0.000 1.211 190 D CA -0.386 53.563 54.000 -0.085 0.000 0.888 190 D CB 2.257 43.011 40.800 -0.078 0.000 1.483 190 D HN 0.039 nan 8.370 nan 0.000 0.533 191 I N 1.783 122.296 120.570 -0.095 0.000 2.488 191 I HA 0.256 4.426 4.170 -0.000 0.000 0.299 191 I C 0.567 176.621 176.117 -0.104 0.000 0.984 191 I CA -0.795 60.442 61.300 -0.106 0.000 1.250 191 I CB 1.432 39.371 38.000 -0.101 0.000 1.389 191 I HN 0.132 nan 8.210 nan 0.000 0.488 192 L N 6.241 127.409 121.223 -0.092 0.000 2.426 192 L HA 0.211 4.551 4.340 -0.000 0.000 0.271 192 L C 0.139 176.946 176.870 -0.104 0.000 1.169 192 L CA -0.474 54.316 54.840 -0.084 0.000 0.836 192 L CB 0.320 42.357 42.059 -0.036 0.000 1.112 192 L HN 0.561 nan 8.230 nan 0.000 0.465 193 L N 2.704 123.844 121.223 -0.138 0.000 3.472 193 L HA -0.156 4.184 4.340 -0.000 0.000 0.596 193 L C -1.677 175.127 176.870 -0.110 0.000 1.310 193 L CA -0.495 54.279 54.840 -0.110 0.000 0.966 193 L CB -1.221 40.740 42.059 -0.164 0.000 1.626 193 L HN 0.576 nan 8.230 nan 0.000 0.865 194 P HA -0.083 nan 4.420 nan 0.000 0.223 194 P C 0.782 178.038 177.300 -0.074 0.000 1.151 194 P CA 1.858 64.833 63.100 -0.209 0.000 0.787 194 P CB 0.223 31.735 31.700 -0.313 0.000 0.788 195 T N -5.991 108.577 114.554 0.022 0.000 2.865 195 T HA 0.675 5.025 4.350 -0.000 0.000 0.294 195 T C 1.181 176.004 174.700 0.204 0.000 1.119 195 T CA -0.170 62.037 62.100 0.179 0.000 1.007 195 T CB 1.422 70.446 68.868 0.261 0.000 1.225 195 T HN -0.112 nan 8.240 nan 0.000 0.515 196 A N 0.691 123.615 122.820 0.173 0.000 1.948 196 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 196 A C 2.282 179.926 177.584 0.100 0.000 1.177 196 A CA 2.335 54.449 52.037 0.128 0.000 0.636 196 A CB -1.687 17.372 19.000 0.099 0.000 0.815 196 A HN 1.212 nan 8.150 nan 0.000 0.449 197 G N -0.987 107.879 108.800 0.110 0.000 2.414 197 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 197 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 197 G C 1.321 176.214 174.900 -0.011 0.000 1.188 197 G CA 1.221 46.335 45.100 0.023 0.000 0.783 197 G HN 0.681 nan 8.290 nan 0.000 0.537 198 H N 0.970 120.049 119.070 0.015 0.000 2.387 198 H HA 0.082 4.638 4.556 -0.000 0.000 0.299 198 H C 2.805 178.141 175.328 0.013 0.000 1.099 198 H CA 1.459 57.513 56.048 0.009 0.000 1.315 198 H CB -0.283 29.478 29.762 -0.002 0.000 1.380 198 H HN 0.416 nan 8.280 nan 0.000 0.513 199 A N 0.588 123.492 122.820 0.140 0.000 1.898 199 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 199 A C 2.372 180.001 177.584 0.075 0.000 1.181 199 A CA 1.440 53.531 52.037 0.090 0.000 0.620 199 A CB -0.654 18.395 19.000 0.082 0.000 0.819 199 A HN 0.342 nan 8.150 nan 0.000 0.442 200 I N -0.124 120.446 120.570 0.001 0.000 2.226 200 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 200 I C 2.960 179.011 176.117 -0.111 0.000 1.100 200 I CA 1.045 62.284 61.300 -0.102 0.000 1.374 200 I CB -0.324 37.536 38.000 -0.235 0.000 1.057 200 I HN 0.341 nan 8.210 nan 0.000 0.413 201 A N 0.712 123.489 122.820 -0.072 0.000 1.908 201 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 201 A C 2.259 179.830 177.584 -0.020 0.000 1.181 201 A CA 1.632 53.633 52.037 -0.059 0.000 0.627 201 A CB -1.031 17.942 19.000 -0.046 0.000 0.818 201 A HN 0.466 nan 8.150 nan 0.000 0.445 202 F N 0.547 120.423 119.950 -0.124 0.000 2.095 202 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 202 F C 2.252 177.930 175.800 -0.202 0.000 1.104 202 F CA 1.961 59.866 58.000 -0.158 0.000 1.232 202 F CB -0.545 38.343 39.000 -0.187 0.000 0.987 202 F HN 0.020 nan 8.300 nan 0.000 0.475 203 V N 0.638 120.391 119.914 -0.268 0.000 2.392 203 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 203 V C 2.255 178.141 176.094 -0.347 0.000 1.059 203 V CA 2.412 64.496 62.300 -0.359 0.000 1.051 203 V CB -0.668 31.095 31.823 -0.101 0.000 0.658 203 V HN 0.477 nan 8.190 nan 0.000 0.455 204 Q N -0.880 118.771 119.800 -0.248 0.000 2.364 204 Q HA -0.139 4.201 4.340 -0.000 0.000 0.207 204 Q C 1.703 177.570 176.000 -0.221 0.000 0.970 204 Q CA 0.906 56.601 55.803 -0.180 0.000 0.888 204 Q CB 0.006 28.666 28.738 -0.129 0.000 0.951 204 Q HN 0.609 nan 8.270 nan 0.000 0.469 205 E N -0.028 119.971 120.200 -0.335 0.000 2.474 205 E HA 0.106 4.456 4.350 -0.000 0.000 0.195 205 E C 0.297 176.670 176.600 -0.379 0.000 1.039 205 E CA 0.068 56.280 56.400 -0.313 0.000 0.881 205 E CB 0.439 29.951 29.700 -0.312 0.000 0.970 205 E HN 0.348 nan 8.360 nan 0.000 0.486 206 L N 0.774 121.708 121.223 -0.480 0.000 2.475 206 L HA 0.111 4.451 4.340 -0.000 0.000 0.253 206 L C 1.952 178.666 176.870 -0.260 0.000 1.198 206 L CA -0.060 54.483 54.840 -0.494 0.000 0.814 206 L CB 0.512 42.088 42.059 -0.804 0.000 1.134 206 L HN -0.025 nan 8.230 nan 0.000 0.478 207 E N 0.411 120.493 120.200 -0.196 0.000 2.072 207 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 207 E C 0.311 176.905 176.600 -0.010 0.000 0.985 207 E CA 0.996 57.345 56.400 -0.084 0.000 0.801 207 E CB 0.342 30.005 29.700 -0.062 0.000 0.750 207 E HN 0.423 nan 8.360 nan 0.000 0.452 208 R N 0.348 120.888 120.500 0.067 0.000 2.651 208 R HA 0.180 4.520 4.340 -0.000 0.000 0.282 208 R C -2.086 174.385 176.300 0.284 0.000 1.565 208 R CA -1.250 54.940 56.100 0.150 0.000 1.661 208 R CB 1.235 31.637 30.300 0.169 0.000 1.189 208 R HN 0.131 nan 8.270 nan 0.000 0.621 209 P HA -0.240 nan 4.420 nan 0.000 0.219 209 P C 0.857 178.318 177.300 0.270 0.000 1.146 209 P CA 1.269 64.482 63.100 0.188 0.000 0.808 209 P CB 0.404 32.115 31.700 0.018 0.000 0.779 210 E N 0.737 121.064 120.200 0.212 0.000 2.333 210 E HA -0.133 4.217 4.350 -0.000 0.000 0.198 210 E C 1.857 178.630 176.600 0.288 0.000 1.007 210 E CA 0.830 57.358 56.400 0.214 0.000 0.845 210 E CB -1.274 28.505 29.700 0.132 0.000 0.766 210 E HN 0.342 nan 8.360 nan 0.000 0.507 211 L N -0.475 120.914 121.223 0.277 0.000 2.509 211 L HA 0.208 4.548 4.340 -0.000 0.000 0.222 211 L C 0.284 177.228 176.870 0.124 0.000 1.123 211 L CA 0.075 55.005 54.840 0.151 0.000 0.856 211 L CB -0.061 42.005 42.059 0.011 0.000 0.985 211 L HN -0.088 nan 8.230 nan 0.000 0.456 212 F N -0.527 119.667 119.950 0.407 0.000 2.469 212 F HA 0.659 5.186 4.527 -0.000 0.000 0.332 212 F C 0.738 176.317 175.800 -0.368 0.000 1.103 212 F CA -0.669 57.450 58.000 0.199 0.000 0.979 212 F CB 1.697 40.726 39.000 0.048 0.000 1.137 212 F HN -0.216 nan 8.300 nan 0.000 0.463 213 G N 1.567 110.024 108.800 -0.572 0.000 2.911 213 G HA2 0.742 4.702 3.960 -0.000 0.000 0.299 213 G HA3 0.742 4.702 3.960 -0.000 0.000 0.299 213 G C -1.529 173.188 174.900 -0.306 0.000 1.283 213 G CA -0.856 43.574 45.100 -1.117 0.000 0.805 213 G HN 0.761 nan 8.290 nan 0.000 0.548 214 I N -2.754 117.691 120.570 -0.209 0.000 3.002 214 I HA 0.788 4.958 4.170 -0.000 0.000 0.310 214 I C -1.343 174.840 176.117 0.110 0.000 1.087 214 I CA -1.228 60.084 61.300 0.019 0.000 1.017 214 I CB 2.695 40.713 38.000 0.031 0.000 1.226 214 I HN 0.348 nan 8.210 nan 0.000 0.443 215 N N 3.983 122.779 118.700 0.160 0.000 2.841 215 N HA 0.482 5.222 4.740 -0.000 0.000 0.257 215 N C -2.829 172.788 175.510 0.178 0.000 1.396 215 N CA -1.981 51.193 53.050 0.206 0.000 0.823 215 N CB 1.134 39.761 38.487 0.232 0.000 1.162 215 N HN 0.411 nan 8.380 nan 0.000 0.503 216 P HA 0.166 nan 4.420 nan 0.000 0.275 216 P C -0.794 176.633 177.300 0.212 0.000 1.228 216 P CA -0.024 63.206 63.100 0.216 0.000 0.786 216 P CB 1.295 33.123 31.700 0.214 0.000 0.927 217 E N 0.707 120.942 120.200 0.059 0.000 2.187 217 E HA 0.241 4.591 4.350 -0.000 0.000 0.268 217 E C 0.553 176.839 176.600 -0.523 0.000 0.896 217 E CA -0.527 55.714 56.400 -0.264 0.000 0.766 217 E CB 1.130 30.424 29.700 -0.676 0.000 1.142 217 E HN 0.265 nan 8.360 nan 0.000 0.408 218 T N 2.749 116.728 114.554 -0.958 0.000 2.597 218 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 218 T C 1.601 175.905 174.700 -0.660 0.000 1.053 218 T CA 1.660 62.871 62.100 -1.481 0.000 1.165 218 T CB -0.489 67.873 68.868 -0.842 0.000 0.863 218 T HN 0.738 nan 8.240 nan 0.000 0.427 219 G N 0.625 109.194 108.800 -0.385 0.000 2.442 219 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 219 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 219 G C 1.216 176.114 174.900 -0.003 0.000 1.141 219 G CA 0.927 45.922 45.100 -0.175 0.000 0.763 219 G HN 0.683 nan 8.290 nan 0.000 0.554 220 H N 0.110 119.107 119.070 -0.122 0.000 2.353 220 H HA -0.032 4.524 4.556 -0.000 0.000 0.300 220 H C 2.516 177.849 175.328 0.009 0.000 1.090 220 H CA 0.951 56.976 56.048 -0.039 0.000 1.327 220 H CB 0.281 30.047 29.762 0.006 0.000 1.383 220 H HN 0.269 nan 8.280 nan 0.000 0.508 221 E N 1.048 121.351 120.200 0.173 0.000 2.107 221 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 221 E C 2.104 178.768 176.600 0.107 0.000 0.982 221 E CA 0.711 57.221 56.400 0.182 0.000 0.809 221 E CB -0.104 29.797 29.700 0.335 0.000 0.756 221 E HN 0.645 nan 8.360 nan 0.000 0.459 222 Q N -0.071 119.756 119.800 0.046 0.000 2.297 222 Q HA 0.048 4.388 4.340 -0.000 0.000 0.204 222 Q C 2.091 178.096 176.000 0.008 0.000 0.962 222 Q CA 0.673 56.484 55.803 0.013 0.000 0.879 222 Q CB -0.142 28.569 28.738 -0.044 0.000 0.947 222 Q HN 0.259 nan 8.270 nan 0.000 0.462 223 M N -0.339 119.269 119.600 0.013 0.000 2.358 223 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 223 M C 1.285 177.594 176.300 0.015 0.000 1.064 223 M CA 1.021 56.323 55.300 0.003 0.000 1.093 223 M CB 0.285 32.884 32.600 -0.001 0.000 1.401 223 M HN -0.064 nan 8.290 nan 0.000 0.440 224 S N -0.350 115.369 115.700 0.031 0.000 2.554 224 S HA 0.116 4.586 4.470 -0.000 0.000 0.226 224 S C 0.425 175.047 174.600 0.037 0.000 0.980 224 S CA -0.170 58.050 58.200 0.034 0.000 0.939 224 S CB 0.013 63.241 63.200 0.045 0.000 0.832 224 S HN 0.543 nan 8.310 nan 0.000 0.486 225 N N 1.135 119.856 118.700 0.035 0.000 2.741 225 N HA -0.148 4.592 4.740 -0.000 0.000 0.250 225 N C -0.591 174.946 175.510 0.045 0.000 1.115 225 N CA 0.407 53.478 53.050 0.034 0.000 0.724 225 N CB -1.903 36.600 38.487 0.027 0.000 1.090 225 N HN 0.418 nan 8.380 nan 0.000 0.558 226 L N -0.229 121.032 121.223 0.064 0.000 2.439 226 L HA 0.332 4.672 4.340 -0.000 0.000 0.259 226 L C 1.145 178.070 176.870 0.092 0.000 1.129 226 L CA -0.800 54.085 54.840 0.074 0.000 0.803 226 L CB 0.523 42.637 42.059 0.093 0.000 1.161 226 L HN 0.153 nan 8.230 nan 0.000 0.462 227 N N 0.898 119.643 118.700 0.074 0.000 2.402 227 N HA -0.025 4.715 4.740 -0.000 0.000 0.252 227 N C 0.463 176.044 175.510 0.117 0.000 1.118 227 N CA 0.119 53.215 53.050 0.076 0.000 0.945 227 N CB 0.450 38.952 38.487 0.025 0.000 1.147 227 N HN 0.503 nan 8.380 nan 0.000 0.495 228 F N 3.777 123.731 119.950 0.008 0.000 2.051 228 F HA -0.181 4.346 4.527 -0.000 0.000 0.296 228 F C 2.069 177.872 175.800 0.006 0.000 1.122 228 F CA 1.651 59.659 58.000 0.014 0.000 1.201 228 F CB -0.671 38.344 39.000 0.025 0.000 0.978 228 F HN 0.419 nan 8.300 nan 0.000 0.472 229 T N 0.479 115.025 114.554 -0.014 0.000 2.653 229 T HA -0.310 4.040 4.350 -0.000 0.000 0.268 229 T C 1.876 176.475 174.700 -0.167 0.000 1.035 229 T CA 2.067 64.088 62.100 -0.132 0.000 1.154 229 T CB -0.484 68.364 68.868 -0.033 0.000 0.862 229 T HN 0.436 nan 8.240 nan 0.000 0.441 230 Q N 0.048 119.784 119.800 -0.106 0.000 2.124 230 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 230 Q C 2.785 178.718 176.000 -0.112 0.000 0.977 230 Q CA 1.304 57.048 55.803 -0.099 0.000 0.850 230 Q CB -0.407 28.288 28.738 -0.072 0.000 0.901 230 Q HN 0.627 nan 8.270 nan 0.000 0.429 231 G N 0.926 109.649 108.800 -0.129 0.000 2.403 231 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 231 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 231 G C 1.401 176.201 174.900 -0.166 0.000 1.154 231 G CA 0.277 45.312 45.100 -0.109 0.000 0.784 231 G HN 0.142 nan 8.290 nan 0.000 0.538 232 I N 1.905 122.272 120.570 -0.338 0.000 2.252 232 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 232 I C 3.229 179.251 176.117 -0.159 0.000 1.102 232 I CA 1.162 62.257 61.300 -0.341 0.000 1.385 232 I CB -1.253 36.424 38.000 -0.538 0.000 1.064 232 I HN 0.253 nan 8.210 nan 0.000 0.414 233 A N 0.179 122.920 122.820 -0.132 0.000 1.933 233 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 233 A C 2.358 179.943 177.584 0.002 0.000 1.175 233 A CA 1.916 53.917 52.037 -0.060 0.000 0.628 233 A CB -0.722 18.231 19.000 -0.078 0.000 0.814 233 A HN 0.546 nan 8.150 nan 0.000 0.444 234 Q N -0.554 119.245 119.800 -0.002 0.000 2.046 234 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 234 Q C 2.189 178.335 176.000 0.242 0.000 0.975 234 Q CA 1.605 57.460 55.803 0.086 0.000 0.836 234 Q CB -0.381 28.400 28.738 0.072 0.000 0.896 234 Q HN 0.582 nan 8.270 nan 0.000 0.428 235 A N 0.844 123.756 122.820 0.153 0.000 1.883 235 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 235 A C 2.065 179.748 177.584 0.165 0.000 1.186 235 A CA 1.481 53.614 52.037 0.160 0.000 0.624 235 A CB -0.869 18.149 19.000 0.030 0.000 0.822 235 A HN 0.476 nan 8.150 nan 0.000 0.444 236 L N -2.669 118.621 121.223 0.112 0.000 2.083 236 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 236 L C 2.475 179.434 176.870 0.149 0.000 1.083 236 L CA 1.481 56.392 54.840 0.117 0.000 0.752 236 L CB -0.440 41.669 42.059 0.083 0.000 0.899 236 L HN 0.765 nan 8.230 nan 0.000 0.433 237 W N 0.677 121.953 121.300 -0.040 0.000 2.358 237 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 237 W C 2.430 178.875 176.519 -0.124 0.000 1.208 237 W CA 1.848 59.127 57.345 -0.110 0.000 1.274 237 W CB -0.318 29.023 29.460 -0.197 0.000 1.138 237 W HN 0.179 nan 8.180 nan 0.000 0.515 238 H N -0.150 118.962 119.070 0.071 0.000 2.529 238 H HA 0.057 4.613 4.556 -0.000 0.000 0.277 238 H C 0.833 176.123 175.328 -0.063 0.000 0.999 238 H CA 1.503 57.501 56.048 -0.083 0.000 1.256 238 H CB -0.047 29.734 29.762 0.032 0.000 1.402 238 H HN -0.072 nan 8.280 nan 0.000 0.566 239 K N -0.218 120.247 120.400 0.108 0.000 3.192 239 K HA -0.164 4.156 4.320 -0.000 0.000 0.278 239 K C -0.101 176.623 176.600 0.207 0.000 1.164 239 K CA 0.259 56.629 56.287 0.137 0.000 0.816 239 K CB -0.618 31.938 32.500 0.093 0.000 1.256 239 K HN 0.130 nan 8.250 nan 0.000 0.497 240 K N 0.451 120.929 120.400 0.129 0.000 2.414 240 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 240 K C 0.053 176.632 176.600 -0.035 0.000 1.026 240 K CA -0.246 55.998 56.287 -0.071 0.000 1.108 240 K CB 0.361 32.796 32.500 -0.108 0.000 0.855 240 K HN 0.146 nan 8.250 nan 0.000 0.517 241 L N 2.025 123.355 121.223 0.179 0.000 2.387 241 L HA 0.188 4.528 4.340 -0.000 0.000 0.267 241 L C 0.303 177.454 176.870 0.468 0.000 1.197 241 L CA 0.125 55.073 54.840 0.179 0.000 1.070 241 L CB -0.340 41.741 42.059 0.037 0.000 1.349 241 L HN -0.070 nan 8.230 nan 0.000 0.422 242 F N 2.112 122.159 119.950 0.162 0.000 2.416 242 F HA 0.166 4.693 4.527 -0.000 0.000 0.296 242 F C 1.239 177.216 175.800 0.294 0.000 1.099 242 F CA 0.168 58.285 58.000 0.195 0.000 1.427 242 F CB -0.474 38.610 39.000 0.139 0.000 1.079 242 F HN 0.522 nan 8.300 nan 0.000 0.536 243 H N -1.749 117.506 119.070 0.309 0.000 2.967 243 H HA 0.442 4.998 4.556 -0.000 0.000 0.318 243 H C -1.549 173.821 175.328 0.070 0.000 1.375 243 H CA -0.710 55.470 56.048 0.221 0.000 1.132 243 H CB 1.973 31.823 29.762 0.147 0.000 1.848 243 H HN -0.070 nan 8.280 nan 0.000 0.524 244 I N 2.347 122.770 120.570 -0.244 0.000 2.692 244 I HA 0.177 4.347 4.170 -0.000 0.000 0.293 244 I C -1.466 174.587 176.117 -0.107 0.000 1.200 244 I CA -0.611 60.603 61.300 -0.143 0.000 1.036 244 I CB 2.001 39.798 38.000 -0.338 0.000 1.258 244 I HN 0.453 nan 8.210 nan 0.000 0.421 245 D N 7.798 128.215 120.400 0.028 0.000 2.256 245 D HA 0.516 5.156 4.640 -0.000 0.000 0.240 245 D C -0.795 175.449 176.300 -0.094 0.000 1.062 245 D CA 0.033 54.053 54.000 0.033 0.000 0.832 245 D CB 2.065 42.917 40.800 0.088 0.000 1.135 245 D HN 0.320 nan 8.370 nan 0.000 0.484 246 L N 3.365 124.489 121.223 -0.164 0.000 2.317 246 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 246 L C 0.345 177.270 176.870 0.092 0.000 1.024 246 L CA -0.736 54.028 54.840 -0.126 0.000 0.810 246 L CB 1.047 42.827 42.059 -0.464 0.000 1.240 246 L HN 0.418 nan 8.230 nan 0.000 0.427 247 N N 1.412 120.209 118.700 0.161 0.000 3.387 247 N HA 0.522 5.262 4.740 -0.000 0.000 0.294 247 N C -1.094 174.440 175.510 0.039 0.000 1.519 247 N CA -0.547 52.574 53.050 0.119 0.000 0.875 247 N CB 1.215 39.727 38.487 0.042 0.000 1.657 247 N HN 0.522 nan 8.380 nan 0.000 0.527 248 G N -1.499 107.264 108.800 -0.062 0.000 2.533 248 G HA2 0.601 4.561 3.960 -0.000 0.000 0.304 248 G HA3 0.601 4.561 3.960 -0.000 0.000 0.304 248 G C -1.588 173.179 174.900 -0.221 0.000 1.263 248 G CA -0.291 44.709 45.100 -0.166 0.000 0.964 248 G HN 0.726 nan 8.290 nan 0.000 0.479 249 Q N -0.726 118.886 119.800 -0.313 0.000 2.472 249 Q HA 0.370 4.710 4.340 -0.000 0.000 0.281 249 Q C -1.649 174.114 176.000 -0.396 0.000 0.997 249 Q CA -0.723 54.895 55.803 -0.309 0.000 0.828 249 Q CB 1.415 30.032 28.738 -0.201 0.000 1.443 249 Q HN 0.592 nan 8.270 nan 0.000 0.390 250 H N 2.583 121.580 119.070 -0.121 0.000 2.410 250 H HA 0.478 5.034 4.556 -0.000 0.000 0.232 250 H C 0.572 175.851 175.328 -0.081 0.000 1.535 250 H CA 0.557 56.553 56.048 -0.088 0.000 1.310 250 H CB 0.466 30.182 29.762 -0.077 0.000 1.518 250 H HN 0.929 nan 8.280 nan 0.000 0.545 251 G N 3.187 111.993 108.800 0.009 0.000 2.601 251 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 251 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 251 G C -2.294 172.598 174.900 -0.014 0.000 1.289 251 G CA -0.980 44.122 45.100 0.003 0.000 0.920 251 G HN 0.344 nan 8.290 nan 0.000 0.571 252 P HA 0.297 nan 4.420 nan 0.000 0.267 252 P C -0.063 177.244 177.300 0.011 0.000 1.328 252 P CA 0.845 63.949 63.100 0.006 0.000 0.990 252 P CB -0.181 31.529 31.700 0.017 0.000 1.168 253 K N 1.858 122.253 120.400 -0.008 0.000 2.580 253 K HA 0.462 4.782 4.320 -0.000 0.000 0.288 253 K C -0.323 176.282 176.600 0.009 0.000 1.041 253 K CA -1.118 55.189 56.287 0.033 0.000 0.855 253 K CB 0.268 32.783 32.500 0.025 0.000 1.543 253 K HN 0.059 nan 8.250 nan 0.000 0.388 254 F N 0.696 120.669 119.950 0.038 0.000 2.628 254 F HA 0.150 4.677 4.527 -0.000 0.000 0.346 254 F C 0.329 176.144 175.800 0.025 0.000 1.188 254 F CA -0.424 57.599 58.000 0.038 0.000 1.376 254 F CB -0.044 38.995 39.000 0.065 0.000 1.104 254 F HN 0.563 nan 8.300 nan 0.000 0.616 255 D N 2.188 122.576 120.400 -0.021 0.000 2.389 255 D HA 0.018 4.658 4.640 -0.000 0.000 0.263 255 D C 0.570 176.749 176.300 -0.202 0.000 1.255 255 D CA 0.361 54.297 54.000 -0.106 0.000 0.914 255 D CB 0.777 41.574 40.800 -0.005 0.000 1.116 255 D HN 0.692 nan 8.370 nan 0.000 0.502 256 Q N 2.143 121.734 119.800 -0.347 0.000 2.163 256 Q HA -0.026 4.314 4.340 -0.000 0.000 0.198 256 Q C -0.082 175.838 176.000 -0.132 0.000 0.954 256 Q CA 0.377 56.012 55.803 -0.280 0.000 0.851 256 Q CB 0.315 28.857 28.738 -0.327 0.000 0.928 256 Q HN 0.565 nan 8.270 nan 0.000 0.459 257 D N 0.675 120.998 120.400 -0.128 0.000 2.699 257 D HA -0.157 4.483 4.640 -0.000 0.000 0.239 257 D C -0.638 175.657 176.300 -0.009 0.000 1.136 257 D CA 0.656 54.602 54.000 -0.090 0.000 0.668 257 D CB -1.388 39.301 40.800 -0.185 0.000 1.060 257 D HN 0.237 nan 8.370 nan 0.000 0.429 258 L N -0.775 120.439 121.223 -0.014 0.000 2.479 258 L HA 0.303 4.643 4.340 -0.000 0.000 0.248 258 L C 1.436 178.321 176.870 0.024 0.000 1.205 258 L CA -0.867 53.995 54.840 0.036 0.000 0.817 258 L CB 0.361 42.422 42.059 0.004 0.000 1.162 258 L HN -0.206 nan 8.230 nan 0.000 0.486 259 V N 0.746 120.584 119.914 -0.126 0.000 2.872 259 V HA -0.138 3.982 4.120 -0.000 0.000 0.307 259 V C 0.218 176.123 176.094 -0.316 0.000 1.072 259 V CA 0.007 62.039 62.300 -0.445 0.000 1.148 259 V CB 0.385 31.655 31.823 -0.921 0.000 0.954 259 V HN 0.386 nan 8.190 nan 0.000 0.490 260 F N 3.962 123.704 119.950 -0.346 0.000 2.608 260 F HA 0.438 4.965 4.527 -0.000 0.000 0.380 260 F C 1.254 176.980 175.800 -0.124 0.000 1.083 260 F CA 0.852 58.766 58.000 -0.143 0.000 1.266 260 F CB 0.142 39.164 39.000 0.037 0.000 1.076 260 F HN 0.801 nan 8.300 nan 0.000 0.574 261 G N 4.332 112.643 108.800 -0.815 0.000 2.176 261 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.253 261 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.253 261 G C 0.928 175.754 174.900 -0.123 0.000 0.979 261 G CA 0.446 45.202 45.100 -0.573 0.000 0.641 261 G HN 0.868 nan 8.290 nan 0.000 0.530 262 H N 0.167 119.086 119.070 -0.252 0.000 2.539 262 H HA 0.302 4.858 4.556 -0.000 0.000 0.269 262 H C 2.235 177.442 175.328 -0.202 0.000 0.980 262 H CA 0.275 56.229 56.048 -0.157 0.000 1.152 262 H CB 0.570 30.277 29.762 -0.091 0.000 1.407 262 H HN 0.470 nan 8.280 nan 0.000 0.564 263 G N 0.227 108.892 108.800 -0.225 0.000 2.606 263 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.213 263 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.213 263 G C -0.099 174.645 174.900 -0.260 0.000 2.020 263 G CA -0.163 44.614 45.100 -0.538 0.000 0.814 263 G HN 0.130 nan 8.290 nan 0.000 0.685 264 D N 0.975 121.257 120.400 -0.196 0.000 2.468 264 D HA 0.183 4.823 4.640 -0.000 0.000 0.218 264 D C 1.343 177.581 176.300 -0.104 0.000 1.155 264 D CA -0.543 53.403 54.000 -0.091 0.000 0.924 264 D CB 1.198 41.963 40.800 -0.057 0.000 1.029 264 D HN -0.005 nan 8.370 nan 0.000 0.515 265 L N 4.754 125.924 121.223 -0.088 0.000 2.046 265 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 265 L C 1.977 178.819 176.870 -0.046 0.000 1.077 265 L CA 1.568 56.347 54.840 -0.102 0.000 0.747 265 L CB -0.385 41.618 42.059 -0.093 0.000 0.896 265 L HN 0.500 nan 8.230 nan 0.000 0.432 266 L N -0.503 120.710 121.223 -0.017 0.000 2.046 266 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 266 L C 2.395 179.312 176.870 0.079 0.000 1.077 266 L CA 1.655 56.519 54.840 0.040 0.000 0.747 266 L CB -0.662 41.407 42.059 0.017 0.000 0.896 266 L HN 0.485 nan 8.230 nan 0.000 0.432 267 N N -0.050 118.675 118.700 0.041 0.000 2.354 267 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 267 N C 1.757 177.318 175.510 0.086 0.000 1.021 267 N CA 0.960 54.048 53.050 0.064 0.000 0.887 267 N CB 0.311 38.843 38.487 0.074 0.000 0.974 267 N HN 0.285 nan 8.380 nan 0.000 0.437 268 A N 0.309 123.136 122.820 0.012 0.000 1.968 268 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 268 A C 1.854 179.498 177.584 0.100 0.000 1.169 268 A CA 0.534 52.546 52.037 -0.042 0.000 0.638 268 A CB -0.701 17.968 19.000 -0.552 0.000 0.812 268 A HN 0.391 nan 8.150 nan 0.000 0.446 269 F N 2.056 121.961 119.950 -0.076 0.000 2.084 269 F HA -0.174 4.352 4.527 -0.000 0.000 0.296 269 F C 2.778 178.544 175.800 -0.057 0.000 1.111 269 F CA 1.996 59.949 58.000 -0.079 0.000 1.224 269 F CB -0.685 38.246 39.000 -0.115 0.000 0.991 269 F HN 0.301 nan 8.300 nan 0.000 0.471 270 S N 0.526 116.087 115.700 -0.231 0.000 2.382 270 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 270 S C 2.058 176.566 174.600 -0.154 0.000 1.027 270 S CA 1.272 59.304 58.200 -0.280 0.000 0.991 270 S CB -1.225 61.894 63.200 -0.135 0.000 0.823 270 S HN 0.449 nan 8.310 nan 0.000 0.469 271 L N 1.845 123.055 121.223 -0.021 0.000 1.994 271 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 271 L C 2.495 179.367 176.870 0.003 0.000 1.071 271 L CA 1.586 56.453 54.840 0.045 0.000 0.745 271 L CB -0.751 41.459 42.059 0.251 0.000 0.892 271 L HN 0.227 nan 8.230 nan 0.000 0.431 272 V N 0.128 120.029 119.914 -0.022 0.000 2.343 272 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 272 V C 2.375 178.397 176.094 -0.119 0.000 1.051 272 V CA 1.948 64.170 62.300 -0.131 0.000 1.036 272 V CB -0.882 30.786 31.823 -0.259 0.000 0.654 272 V HN 0.595 nan 8.190 nan 0.000 0.451 273 D N 0.027 120.299 120.400 -0.213 0.000 2.104 273 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 273 D C 1.998 178.247 176.300 -0.086 0.000 0.994 273 D CA 1.611 55.493 54.000 -0.196 0.000 0.830 273 D CB -0.187 40.395 40.800 -0.363 0.000 0.959 273 D HN 0.310 nan 8.370 nan 0.000 0.452 274 L N 0.079 121.255 121.223 -0.077 0.000 2.017 274 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 274 L C 2.297 179.169 176.870 0.003 0.000 1.073 274 L CA 1.478 56.295 54.840 -0.038 0.000 0.745 274 L CB -0.441 41.584 42.059 -0.057 0.000 0.894 274 L HN 0.158 nan 8.230 nan 0.000 0.432 275 L N -0.881 120.358 121.223 0.027 0.000 2.141 275 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 275 L C 2.434 179.367 176.870 0.106 0.000 1.094 275 L CA 0.882 55.782 54.840 0.100 0.000 0.763 275 L CB -0.601 41.555 42.059 0.161 0.000 0.908 275 L HN 0.333 nan 8.230 nan 0.000 0.437 276 E N -0.639 119.606 120.200 0.075 0.000 2.201 276 E HA 0.042 4.391 4.350 -0.000 0.000 0.193 276 E C 0.515 177.138 176.600 0.039 0.000 0.957 276 E CA 0.325 56.767 56.400 0.069 0.000 0.858 276 E CB -0.008 29.740 29.700 0.079 0.000 0.816 276 E HN 0.349 nan 8.360 nan 0.000 0.475 277 N N 1.931 120.645 118.700 0.023 0.000 3.324 277 N HA 0.176 4.916 4.740 -0.000 0.000 0.302 277 N C 0.148 175.666 175.510 0.013 0.000 1.360 277 N CA 0.088 53.147 53.050 0.014 0.000 1.190 277 N CB 0.662 39.156 38.487 0.010 0.000 1.462 277 N HN -0.000 nan 8.380 nan 0.000 0.532 278 G N 1.022 109.834 108.800 0.019 0.000 2.580 278 G HA2 0.324 4.284 3.960 -0.000 0.000 0.278 278 G HA3 0.324 4.284 3.960 -0.000 0.000 0.278 278 G C -2.429 172.478 174.900 0.013 0.000 1.212 278 G CA -0.945 44.168 45.100 0.021 0.000 0.939 278 G HN 0.106 nan 8.290 nan 0.000 0.513 279 P HA 0.319 nan 4.420 nan 0.000 0.271 279 P C -0.061 177.243 177.300 0.006 0.000 1.216 279 P CA 1.296 64.402 63.100 0.011 0.000 0.776 279 P CB 0.601 32.311 31.700 0.016 0.000 0.881 280 D N 0.560 120.961 120.400 0.002 0.000 2.767 280 D HA -0.074 4.566 4.640 -0.000 0.000 0.239 280 D C 1.095 177.394 176.300 -0.002 0.000 1.103 280 D CA 1.453 55.452 54.000 -0.001 0.000 0.710 280 D CB -2.324 38.475 40.800 -0.002 0.000 1.084 280 D HN 0.825 nan 8.370 nan 0.000 0.435 281 G N -1.174 107.626 108.800 -0.001 0.000 2.826 281 G HA2 0.062 4.022 3.960 -0.000 0.000 0.235 281 G HA3 0.062 4.022 3.960 -0.000 0.000 0.235 281 G C 1.363 176.264 174.900 0.002 0.000 1.159 281 G CA 2.110 47.210 45.100 -0.001 0.000 0.756 281 G HN 2.533 nan 8.290 nan 0.000 0.525 282 A N 2.446 125.266 122.820 -0.001 0.000 2.466 282 A HA 0.586 4.906 4.320 -0.000 0.000 0.238 282 A C -1.275 176.311 177.584 0.004 0.000 1.074 282 A CA -0.066 51.969 52.037 -0.004 0.000 0.774 282 A CB 0.090 19.083 19.000 -0.012 0.000 1.015 282 A HN 0.394 nan 8.150 nan 0.000 0.498 283 P HA 0.120 nan 4.420 nan 0.000 0.267 283 P C 0.396 177.713 177.300 0.029 0.000 1.200 283 P CA 0.696 63.809 63.100 0.021 0.000 0.772 283 P CB 0.786 32.489 31.700 0.004 0.000 0.855 284 A N 2.448 125.306 122.820 0.063 0.000 2.123 284 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 284 A C 0.442 178.110 177.584 0.139 0.000 1.152 284 A CA 0.976 53.060 52.037 0.078 0.000 0.728 284 A CB -0.672 18.372 19.000 0.073 0.000 0.814 284 A HN 0.616 nan 8.150 nan 0.000 0.464 285 Y N 0.459 120.751 120.300 -0.013 0.000 2.406 285 Y HA 0.453 5.002 4.550 -0.000 0.000 0.340 285 Y C -0.225 175.646 175.900 -0.049 0.000 0.975 285 Y CA -1.475 56.612 58.100 -0.021 0.000 1.056 285 Y CB 1.523 39.972 38.460 -0.018 0.000 1.210 285 Y HN 0.248 nan 8.280 nan 0.000 0.448 286 D N 2.526 122.542 120.400 -0.639 0.000 2.469 286 D HA 0.203 4.843 4.640 -0.000 0.000 0.215 286 D C 0.581 176.385 176.300 -0.827 0.000 1.154 286 D CA 0.098 53.742 54.000 -0.593 0.000 0.832 286 D CB 0.375 40.990 40.800 -0.308 0.000 1.008 286 D HN 0.724 nan 8.370 nan 0.000 0.506 287 G N 1.201 109.087 108.800 -1.523 0.000 2.510 287 G HA2 0.452 4.412 3.960 -0.000 0.000 0.280 287 G HA3 0.452 4.412 3.960 -0.000 0.000 0.280 287 G C -2.650 171.941 174.900 -0.515 0.000 1.386 287 G CA -1.079 43.565 45.100 -0.761 0.000 1.047 287 G HN -0.015 nan 8.290 nan 0.000 0.527 288 P HA 0.308 nan 4.420 nan 0.000 0.271 288 P C -0.656 176.554 177.300 -0.149 0.000 1.218 288 P CA -0.280 62.751 63.100 -0.114 0.000 0.780 288 P CB 0.604 32.361 31.700 0.097 0.000 0.901 289 R N 1.499 121.830 120.500 -0.282 0.000 2.471 289 R HA 0.243 4.583 4.340 -0.000 0.000 0.292 289 R C 0.001 175.910 176.300 -0.652 0.000 1.192 289 R CA -0.201 55.630 56.100 -0.448 0.000 1.257 289 R CB -0.631 29.315 30.300 -0.591 0.000 1.130 289 R HN 0.529 nan 8.270 nan 0.000 0.558 290 H N 3.179 121.854 119.070 -0.658 0.000 2.527 290 H HA 0.223 4.779 4.556 -0.000 0.000 0.321 290 H C -0.809 174.092 175.328 -0.712 0.000 1.087 290 H CA -0.495 55.215 56.048 -0.564 0.000 1.337 290 H CB 0.651 30.298 29.762 -0.193 0.000 1.440 290 H HN 0.243 nan 8.280 nan 0.000 0.490 291 F N 3.438 122.900 119.950 -0.813 0.000 2.361 291 F HA 0.105 4.632 4.527 -0.000 0.000 0.364 291 F C 0.478 176.012 175.800 -0.443 0.000 1.120 291 F CA -0.841 56.802 58.000 -0.595 0.000 1.102 291 F CB 0.918 39.448 39.000 -0.783 0.000 1.183 291 F HN 0.495 nan 8.300 nan 0.000 0.476 292 D N 4.621 125.015 120.400 -0.011 0.000 2.479 292 D HA 0.193 4.833 4.640 -0.000 0.000 0.247 292 D C -1.045 175.353 176.300 0.163 0.000 1.119 292 D CA -0.185 53.878 54.000 0.105 0.000 0.922 292 D CB 0.020 40.971 40.800 0.252 0.000 1.014 292 D HN 0.368 nan 8.370 nan 0.000 0.510 293 Y N -0.138 120.135 120.300 -0.044 0.000 2.805 293 Y HA 0.723 5.272 4.550 -0.000 0.000 0.323 293 Y C -1.424 174.418 175.900 -0.097 0.000 1.279 293 Y CA -1.327 56.730 58.100 -0.070 0.000 1.103 293 Y CB 1.186 39.614 38.460 -0.054 0.000 1.324 293 Y HN -0.109 nan 8.280 nan 0.000 0.498 294 K N 1.763 121.751 120.400 -0.686 0.000 2.507 294 K HA 0.442 4.762 4.320 -0.000 0.000 0.251 294 K C -3.091 173.325 176.600 -0.308 0.000 0.943 294 K CA -1.997 53.879 56.287 -0.685 0.000 0.794 294 K CB 2.308 34.305 32.500 -0.839 0.000 1.188 294 K HN 0.379 nan 8.250 nan 0.000 0.428 295 P HA 0.036 nan 4.420 nan 0.000 0.267 295 P C -0.750 176.665 177.300 0.191 0.000 1.205 295 P CA -0.058 63.079 63.100 0.062 0.000 0.765 295 P CB 0.732 32.403 31.700 -0.049 0.000 0.828 296 S N 2.728 118.536 115.700 0.178 0.000 2.558 296 S HA -0.035 4.435 4.470 -0.000 0.000 0.287 296 S C 1.578 176.292 174.600 0.190 0.000 1.321 296 S CA -0.280 58.052 58.200 0.219 0.000 1.048 296 S CB 0.236 63.532 63.200 0.160 0.000 0.844 296 S HN 0.481 nan 8.310 nan 0.000 0.512 297 R N 1.170 121.802 120.500 0.220 0.000 2.200 297 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 297 R C 2.031 178.327 176.300 -0.006 0.000 1.127 297 R CA 1.717 57.843 56.100 0.044 0.000 0.989 297 R CB -0.634 29.701 30.300 0.057 0.000 0.869 297 R HN 0.874 nan 8.270 nan 0.000 0.459 298 T N -1.696 112.875 114.554 0.028 0.000 3.160 298 T HA 0.044 4.394 4.350 -0.000 0.000 0.257 298 T C 0.117 174.811 174.700 -0.010 0.000 1.147 298 T CA 0.116 62.221 62.100 0.008 0.000 1.064 298 T CB 0.031 68.917 68.868 0.030 0.000 0.949 298 T HN 0.047 nan 8.240 nan 0.000 0.526 299 E N 2.768 122.952 120.200 -0.027 0.000 2.222 299 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 299 E C -0.478 176.052 176.600 -0.116 0.000 0.982 299 E CA -0.714 55.655 56.400 -0.051 0.000 0.842 299 E CB 1.304 30.977 29.700 -0.044 0.000 1.144 299 E HN 0.590 nan 8.360 nan 0.000 0.397 300 D N -0.633 119.709 120.400 -0.095 0.000 2.569 300 D HA 0.063 4.703 4.640 -0.000 0.000 0.266 300 D C 0.744 176.943 176.300 -0.168 0.000 1.164 300 D CA -0.571 53.360 54.000 -0.115 0.000 1.071 300 D CB -0.077 40.721 40.800 -0.002 0.000 1.183 300 D HN 0.265 nan 8.370 nan 0.000 0.613 301 Y N -0.129 120.175 120.300 0.006 0.000 2.315 301 Y HA -0.142 4.408 4.550 -0.000 0.000 0.288 301 Y C 1.666 177.608 175.900 0.069 0.000 1.154 301 Y CA 1.661 59.771 58.100 0.018 0.000 1.229 301 Y CB -0.232 38.306 38.460 0.131 0.000 0.980 301 Y HN 0.341 nan 8.280 nan 0.000 0.540 302 D N -1.355 119.164 120.400 0.199 0.000 2.149 302 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 302 D C 2.428 178.790 176.300 0.104 0.000 0.972 302 D CA 1.341 55.461 54.000 0.201 0.000 0.835 302 D CB -0.789 40.100 40.800 0.149 0.000 0.966 302 D HN 0.387 nan 8.370 nan 0.000 0.476 303 G N 0.868 109.682 108.800 0.024 0.000 2.422 303 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 303 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 303 G C 1.856 176.718 174.900 -0.063 0.000 1.146 303 G CA 0.643 45.741 45.100 -0.004 0.000 0.769 303 G HN 0.205 nan 8.290 nan 0.000 0.547 304 V N -0.125 119.670 119.914 -0.199 0.000 2.255 304 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 304 V C 2.465 178.275 176.094 -0.474 0.000 1.051 304 V CA 2.013 64.066 62.300 -0.412 0.000 1.018 304 V CB -0.715 30.703 31.823 -0.674 0.000 0.641 304 V HN 0.634 nan 8.190 nan 0.000 0.445 305 W N -0.082 121.267 121.300 0.082 0.000 2.402 305 W HA -0.084 4.576 4.660 -0.000 0.000 0.286 305 W C 2.486 179.012 176.519 0.011 0.000 1.221 305 W CA 0.949 58.315 57.345 0.035 0.000 1.257 305 W CB -0.279 29.203 29.460 0.037 0.000 1.120 305 W HN 0.210 nan 8.180 nan 0.000 0.551 306 E N 1.062 121.349 120.200 0.146 0.000 2.051 306 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 306 E C 2.322 178.943 176.600 0.035 0.000 0.991 306 E CA 2.438 58.892 56.400 0.090 0.000 0.799 306 E CB -0.530 29.214 29.700 0.072 0.000 0.748 306 E HN 0.110 nan 8.360 nan 0.000 0.449 307 S N -0.076 115.636 115.700 0.021 0.000 2.382 307 S HA -0.099 4.371 4.470 -0.000 0.000 0.228 307 S C 2.230 176.760 174.600 -0.116 0.000 1.027 307 S CA 1.204 59.401 58.200 -0.005 0.000 0.991 307 S CB -0.560 62.730 63.200 0.150 0.000 0.823 307 S HN 0.366 nan 8.310 nan 0.000 0.469 308 A N 2.259 125.060 122.820 -0.032 0.000 1.877 308 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 308 A C 2.265 179.794 177.584 -0.092 0.000 1.186 308 A CA 1.712 53.693 52.037 -0.093 0.000 0.620 308 A CB -0.667 18.216 19.000 -0.193 0.000 0.822 308 A HN 0.613 nan 8.150 nan 0.000 0.443 309 K N -0.203 120.172 120.400 -0.042 0.000 2.148 309 K HA 0.025 4.345 4.320 -0.000 0.000 0.204 309 K C 2.202 178.732 176.600 -0.116 0.000 1.050 309 K CA 1.023 57.286 56.287 -0.040 0.000 0.942 309 K CB -0.305 32.206 32.500 0.019 0.000 0.724 309 K HN 0.443 nan 8.250 nan 0.000 0.446 310 A N 1.793 124.527 122.820 -0.143 0.000 1.933 310 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 310 A C 1.831 179.226 177.584 -0.315 0.000 1.175 310 A CA 1.520 53.457 52.037 -0.167 0.000 0.628 310 A CB -0.469 18.449 19.000 -0.136 0.000 0.814 310 A HN 0.239 nan 8.150 nan 0.000 0.444 311 N N 0.142 118.517 118.700 -0.542 0.000 2.043 311 N HA -0.141 4.599 4.740 -0.000 0.000 0.193 311 N C 1.759 176.784 175.510 -0.809 0.000 1.037 311 N CA 1.840 54.337 53.050 -0.923 0.000 0.851 311 N CB -0.383 37.106 38.487 -1.663 0.000 1.027 311 N HN 0.567 nan 8.380 nan 0.000 0.422 312 I N 0.855 121.012 120.570 -0.688 0.000 2.179 312 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 312 I C 2.662 178.638 176.117 -0.234 0.000 1.088 312 I CA 0.873 61.802 61.300 -0.618 0.000 1.357 312 I CB -0.194 37.526 38.000 -0.468 0.000 1.051 312 I HN 0.070 nan 8.210 nan 0.000 0.409 313 R N 0.335 120.757 120.500 -0.129 0.000 2.091 313 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 313 R C 2.411 178.736 176.300 0.043 0.000 1.136 313 R CA 1.529 57.623 56.100 -0.011 0.000 0.959 313 R CB -0.028 30.267 30.300 -0.010 0.000 0.856 313 R HN 0.182 nan 8.270 nan 0.000 0.437 314 M N -0.909 118.710 119.600 0.031 0.000 2.086 314 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 314 M C 2.047 178.480 176.300 0.222 0.000 1.067 314 M CA 1.586 56.940 55.300 0.090 0.000 1.116 314 M CB -1.119 31.507 32.600 0.043 0.000 1.348 314 M HN 0.184 nan 8.290 nan 0.000 0.407 315 Y N 1.109 121.545 120.300 0.226 0.000 2.145 315 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 315 Y C 2.249 178.317 175.900 0.279 0.000 1.145 315 Y CA 1.738 60.050 58.100 0.353 0.000 1.148 315 Y CB -0.391 38.274 38.460 0.342 0.000 0.981 315 Y HN 0.101 nan 8.280 nan 0.000 0.507 316 L N -0.800 120.693 121.223 0.450 0.000 2.093 316 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 316 L C 2.371 179.368 176.870 0.211 0.000 1.085 316 L CA 1.066 56.116 54.840 0.349 0.000 0.755 316 L CB -0.648 41.585 42.059 0.290 0.000 0.904 316 L HN 0.279 nan 8.230 nan 0.000 0.435 317 L N -0.532 120.785 121.223 0.156 0.000 2.093 317 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 317 L C 2.482 179.424 176.870 0.119 0.000 1.085 317 L CA 1.111 56.018 54.840 0.111 0.000 0.755 317 L CB -0.349 41.753 42.059 0.072 0.000 0.904 317 L HN 0.279 nan 8.230 nan 0.000 0.435 318 L N -0.351 120.948 121.223 0.126 0.000 2.072 318 L HA -0.197 4.143 4.340 -0.000 0.000 0.205 318 L C 2.678 179.651 176.870 0.173 0.000 1.079 318 L CA 1.108 56.054 54.840 0.176 0.000 0.752 318 L CB -0.468 41.679 42.059 0.146 0.000 0.906 318 L HN 0.247 nan 8.230 nan 0.000 0.436 319 K N 0.748 121.202 120.400 0.090 0.000 2.009 319 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 319 K C 2.077 178.761 176.600 0.140 0.000 1.049 319 K CA 2.053 58.397 56.287 0.095 0.000 0.929 319 K CB -0.105 32.499 32.500 0.173 0.000 0.714 319 K HN 0.275 nan 8.250 nan 0.000 0.440 320 E N 0.369 120.660 120.200 0.153 0.000 2.085 320 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 320 E C 1.999 178.703 176.600 0.175 0.000 0.994 320 E CA 1.399 57.886 56.400 0.145 0.000 0.801 320 E CB 0.060 29.837 29.700 0.129 0.000 0.743 320 E HN 0.304 nan 8.360 nan 0.000 0.453 321 R N -0.076 120.555 120.500 0.219 0.000 2.115 321 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 321 R C 2.402 178.966 176.300 0.439 0.000 1.100 321 R CA 0.956 57.236 56.100 0.300 0.000 0.980 321 R CB -0.186 30.240 30.300 0.210 0.000 0.875 321 R HN 0.190 nan 8.270 nan 0.000 0.445 322 A N 1.513 124.568 122.820 0.392 0.000 1.898 322 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 322 A C 1.823 179.524 177.584 0.195 0.000 1.181 322 A CA 1.330 53.481 52.037 0.191 0.000 0.620 322 A CB -0.195 18.773 19.000 -0.054 0.000 0.819 322 A HN 0.172 nan 8.150 nan 0.000 0.442 323 K N -0.289 120.196 120.400 0.140 0.000 2.025 323 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 323 K C 2.327 178.971 176.600 0.074 0.000 1.049 323 K CA 1.103 57.443 56.287 0.089 0.000 0.933 323 K CB -0.346 32.200 32.500 0.077 0.000 0.714 323 K HN 0.412 nan 8.250 nan 0.000 0.438 324 A N 1.257 124.145 122.820 0.113 0.000 1.940 324 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 324 A C 1.995 179.505 177.584 -0.124 0.000 1.176 324 A CA 1.325 53.415 52.037 0.088 0.000 0.631 324 A CB -0.729 18.408 19.000 0.230 0.000 0.814 324 A HN 0.393 nan 8.150 nan 0.000 0.446 325 F N 0.813 120.552 119.950 -0.351 0.000 2.069 325 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 325 F C 2.318 177.933 175.800 -0.307 0.000 1.113 325 F CA 2.035 59.661 58.000 -0.623 0.000 1.214 325 F CB -0.233 38.678 39.000 -0.148 0.000 0.978 325 F HN 0.062 nan 8.300 nan 0.000 0.474 326 R N 0.711 120.988 120.500 -0.372 0.000 2.120 326 R HA -0.001 4.339 4.340 -0.000 0.000 0.234 326 R C 2.274 178.427 176.300 -0.246 0.000 1.123 326 R CA 1.173 57.045 56.100 -0.379 0.000 0.975 326 R CB -1.642 28.564 30.300 -0.156 0.000 0.866 326 R HN 0.446 nan 8.270 nan 0.000 0.446 327 A N 1.046 123.774 122.820 -0.154 0.000 2.167 327 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 327 A C 0.479 178.018 177.584 -0.075 0.000 1.151 327 A CA 0.082 52.069 52.037 -0.083 0.000 0.735 327 A CB -0.187 18.799 19.000 -0.024 0.000 0.802 327 A HN 0.100 nan 8.150 nan 0.000 0.467 328 D N -0.164 120.170 120.400 -0.111 0.000 2.343 328 D HA 0.230 4.870 4.640 -0.000 0.000 0.255 328 D C -1.692 174.585 176.300 -0.039 0.000 1.187 328 D CA -2.204 51.784 54.000 -0.020 0.000 0.875 328 D CB 1.206 42.054 40.800 0.079 0.000 1.136 328 D HN -0.017 nan 8.370 nan 0.000 0.469 329 P HA -0.141 nan 4.420 nan 0.000 0.217 329 P C 0.830 178.131 177.300 0.001 0.000 1.148 329 P CA 1.145 64.241 63.100 -0.006 0.000 0.828 329 P CB 0.297 32.003 31.700 0.009 0.000 0.783 330 E N -0.806 119.411 120.200 0.029 0.000 2.152 330 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 330 E C 1.965 178.586 176.600 0.035 0.000 0.983 330 E CA 0.754 57.180 56.400 0.042 0.000 0.818 330 E CB -0.403 29.340 29.700 0.072 0.000 0.758 330 E HN 0.073 nan 8.360 nan 0.000 0.467 331 V N 1.574 121.491 119.914 0.006 0.000 2.270 331 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 331 V C 2.374 178.414 176.094 -0.091 0.000 1.043 331 V CA 1.531 63.788 62.300 -0.072 0.000 1.014 331 V CB -0.439 31.200 31.823 -0.307 0.000 0.645 331 V HN 0.217 nan 8.190 nan 0.000 0.447 332 Q N -0.110 119.630 119.800 -0.100 0.000 2.112 332 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 332 Q C 2.235 178.219 176.000 -0.027 0.000 0.987 332 Q CA 2.207 57.967 55.803 -0.072 0.000 0.858 332 Q CB -0.444 28.255 28.738 -0.064 0.000 0.905 332 Q HN 0.804 nan 8.270 nan 0.000 0.420 333 E N -0.364 119.831 120.200 -0.009 0.000 2.106 333 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 333 E C 1.757 178.371 176.600 0.024 0.000 0.984 333 E CA 0.855 57.260 56.400 0.008 0.000 0.806 333 E CB 0.064 29.771 29.700 0.013 0.000 0.750 333 E HN 0.293 nan 8.360 nan 0.000 0.458 334 A N 0.892 123.734 122.820 0.037 0.000 1.929 334 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 334 A C 2.150 179.785 177.584 0.086 0.000 1.176 334 A CA 0.630 52.710 52.037 0.071 0.000 0.628 334 A CB -0.487 18.575 19.000 0.102 0.000 0.816 334 A HN 0.280 nan 8.150 nan 0.000 0.444 335 L N -0.637 120.621 121.223 0.058 0.000 2.046 335 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 335 L C 3.090 180.007 176.870 0.079 0.000 1.077 335 L CA 1.132 56.016 54.840 0.073 0.000 0.747 335 L CB -0.481 41.587 42.059 0.014 0.000 0.896 335 L HN 0.444 nan 8.230 nan 0.000 0.432 336 A N -0.116 122.731 122.820 0.046 0.000 1.873 336 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 336 A C 2.494 180.105 177.584 0.044 0.000 1.186 336 A CA 1.641 53.701 52.037 0.039 0.000 0.616 336 A CB -0.763 18.248 19.000 0.019 0.000 0.823 336 A HN 0.391 nan 8.150 nan 0.000 0.442 337 A N -0.844 121.998 122.820 0.037 0.000 2.019 337 A HA -0.007 4.313 4.320 -0.000 0.000 0.219 337 A C 2.219 179.820 177.584 0.027 0.000 1.164 337 A CA 1.867 53.911 52.037 0.011 0.000 0.644 337 A CB -0.526 18.474 19.000 0.000 0.000 0.805 337 A HN 0.421 nan 8.150 nan 0.000 0.449 338 S N -1.087 114.681 115.700 0.113 0.000 2.558 338 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 338 S C 0.512 175.315 174.600 0.338 0.000 0.975 338 S CA 0.384 58.722 58.200 0.230 0.000 0.912 338 S CB -0.046 63.412 63.200 0.431 0.000 0.776 338 S HN 0.608 nan 8.310 nan 0.000 0.526 339 K N 0.017 120.541 120.400 0.207 0.000 3.160 339 K HA -0.157 4.163 4.320 -0.000 0.000 0.280 339 K C 0.783 177.495 176.600 0.187 0.000 1.154 339 K CA 0.370 56.769 56.287 0.187 0.000 0.822 339 K CB -2.281 30.360 32.500 0.235 0.000 1.239 339 K HN 0.185 nan 8.250 nan 0.000 0.489 340 V N -0.153 119.869 119.914 0.180 0.000 2.252 340 V HA -0.358 3.762 4.120 -0.000 0.000 0.249 340 V C 2.483 178.625 176.094 0.081 0.000 1.056 340 V CA 2.526 64.904 62.300 0.129 0.000 1.022 340 V CB -0.556 31.335 31.823 0.114 0.000 0.641 340 V HN 0.664 nan 8.190 nan 0.000 0.445 341 A N -0.865 121.995 122.820 0.067 0.000 2.119 341 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 341 A C 2.202 179.815 177.584 0.049 0.000 1.153 341 A CA 1.350 53.415 52.037 0.046 0.000 0.692 341 A CB -0.494 18.526 19.000 0.032 0.000 0.799 341 A HN 0.651 nan 8.150 nan 0.000 0.458 342 E N -0.615 119.625 120.200 0.066 0.000 2.347 342 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 342 E C 1.555 178.191 176.600 0.060 0.000 1.008 342 E CA 0.513 56.951 56.400 0.065 0.000 0.852 342 E CB -0.099 29.650 29.700 0.082 0.000 0.783 342 E HN 0.473 nan 8.360 nan 0.000 0.505 343 L N 0.813 122.070 121.223 0.057 0.000 2.395 343 L HA -0.022 4.318 4.340 -0.000 0.000 0.218 343 L C 1.494 178.380 176.870 0.027 0.000 1.130 343 L CA 1.464 56.327 54.840 0.039 0.000 0.826 343 L CB 0.071 42.145 42.059 0.025 0.000 0.941 343 L HN -0.075 nan 8.230 nan 0.000 0.451 344 K N -1.298 119.120 120.400 0.030 0.000 2.366 344 K HA 0.071 4.391 4.320 -0.000 0.000 0.198 344 K C 0.400 177.018 176.600 0.030 0.000 1.044 344 K CA 0.371 56.675 56.287 0.029 0.000 0.973 344 K CB -0.109 32.407 32.500 0.027 0.000 0.767 344 K HN 0.210 nan 8.250 nan 0.000 0.475 345 T N 3.534 118.106 114.554 0.030 0.000 2.794 345 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 345 T C -2.382 172.335 174.700 0.027 0.000 0.949 345 T CA -1.383 60.734 62.100 0.028 0.000 1.101 345 T CB 0.985 69.871 68.868 0.029 0.000 0.905 345 T HN -0.071 nan 8.240 nan 0.000 0.516 346 P HA 0.071 nan 4.420 nan 0.000 0.266 346 P C 1.006 178.319 177.300 0.021 0.000 1.193 346 P CA 0.006 63.120 63.100 0.024 0.000 0.770 346 P CB 0.391 32.104 31.700 0.022 0.000 0.836 347 T N 1.069 115.635 114.554 0.019 0.000 2.777 347 T HA -0.029 4.321 4.350 -0.000 0.000 0.266 347 T C 0.864 175.571 174.700 0.011 0.000 1.040 347 T CA 1.018 63.127 62.100 0.015 0.000 1.141 347 T CB -0.324 68.550 68.868 0.011 0.000 0.868 347 T HN 0.224 nan 8.240 nan 0.000 0.444 348 L N 1.965 123.195 121.223 0.012 0.000 2.357 348 L HA 0.353 4.693 4.340 -0.000 0.000 0.273 348 L C 0.381 177.255 176.870 0.007 0.000 1.080 348 L CA -1.003 53.842 54.840 0.008 0.000 0.803 348 L CB 0.538 42.601 42.059 0.008 0.000 1.174 348 L HN 0.054 nan 8.230 nan 0.000 0.443 349 N N 2.038 120.740 118.700 0.003 0.000 2.482 349 N HA 0.182 4.922 4.740 -0.000 0.000 0.260 349 N C -2.362 173.147 175.510 -0.001 0.000 1.236 349 N CA -1.142 51.910 53.050 0.003 0.000 0.938 349 N CB 0.302 38.789 38.487 0.001 0.000 1.128 349 N HN 0.285 nan 8.380 nan 0.000 0.448 350 P HA 0.055 nan 4.420 nan 0.000 0.264 350 P C 0.805 178.100 177.300 -0.009 0.000 1.193 350 P CA 0.572 63.671 63.100 -0.002 0.000 0.763 350 P CB 0.241 31.941 31.700 -0.001 0.000 0.810 351 G N 1.595 110.387 108.800 -0.013 0.000 2.179 351 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 351 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 351 G C 0.199 175.079 174.900 -0.034 0.000 0.977 351 G CA -0.121 44.966 45.100 -0.022 0.000 0.641 351 G HN 0.603 nan 8.290 nan 0.000 0.533 352 E N 0.533 120.716 120.200 -0.029 0.000 2.331 352 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 352 E C 0.835 177.403 176.600 -0.054 0.000 1.036 352 E CA 0.317 56.692 56.400 -0.041 0.000 0.864 352 E CB 0.661 30.347 29.700 -0.024 0.000 1.035 352 E HN 0.431 nan 8.360 nan 0.000 0.408 353 G N 1.435 110.176 108.800 -0.099 0.000 3.105 353 G HA2 0.138 4.098 3.960 -0.000 0.000 0.277 353 G HA3 0.138 4.098 3.960 -0.000 0.000 0.277 353 G C -0.007 174.805 174.900 -0.148 0.000 1.375 353 G CA -0.324 44.695 45.100 -0.134 0.000 0.962 353 G HN 0.710 nan 8.290 nan 0.000 0.541 354 Y N -1.194 119.097 120.300 -0.015 0.000 2.207 354 Y HA 0.085 4.635 4.550 -0.000 0.000 0.287 354 Y C 2.657 178.544 175.900 -0.022 0.000 1.156 354 Y CA 1.613 59.700 58.100 -0.022 0.000 1.182 354 Y CB -0.962 37.482 38.460 -0.027 0.000 0.979 354 Y HN 0.367 nan 8.280 nan 0.000 0.521 355 A N 0.871 123.387 122.820 -0.506 0.000 1.902 355 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 355 A C 1.944 179.470 177.584 -0.096 0.000 1.181 355 A CA 1.968 53.872 52.037 -0.223 0.000 0.623 355 A CB -0.659 18.139 19.000 -0.337 0.000 0.818 355 A HN 0.513 nan 8.150 nan 0.000 0.443 356 E N -0.594 119.536 120.200 -0.116 0.000 2.107 356 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 356 E C 1.826 178.412 176.600 -0.023 0.000 0.982 356 E CA 0.751 57.117 56.400 -0.056 0.000 0.809 356 E CB -0.350 29.316 29.700 -0.058 0.000 0.756 356 E HN 0.477 nan 8.360 nan 0.000 0.459 357 L N 0.359 121.574 121.223 -0.013 0.000 2.046 357 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 357 L C 1.863 178.744 176.870 0.019 0.000 1.077 357 L CA 1.529 56.374 54.840 0.009 0.000 0.747 357 L CB -0.344 41.727 42.059 0.020 0.000 0.896 357 L HN 0.158 nan 8.230 nan 0.000 0.432 358 L N -0.697 120.545 121.223 0.031 0.000 2.127 358 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 358 L C 2.462 179.350 176.870 0.029 0.000 1.089 358 L CA 1.119 55.975 54.840 0.028 0.000 0.757 358 L CB -0.717 41.377 42.059 0.059 0.000 0.899 358 L HN 0.394 nan 8.230 nan 0.000 0.434 359 A N -1.465 121.369 122.820 0.023 0.000 2.119 359 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 359 A C 0.882 178.485 177.584 0.032 0.000 1.152 359 A CA 0.364 52.415 52.037 0.024 0.000 0.708 359 A CB -0.296 18.709 19.000 0.009 0.000 0.805 359 A HN 0.267 nan 8.150 nan 0.000 0.460 360 D N 0.133 120.554 120.400 0.034 0.000 2.402 360 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 360 D C 1.193 177.535 176.300 0.070 0.000 1.226 360 D CA -0.153 53.872 54.000 0.043 0.000 0.918 360 D CB 0.198 41.016 40.800 0.030 0.000 1.043 360 D HN 0.250 nan 8.370 nan 0.000 0.506 361 R N 1.361 121.906 120.500 0.074 0.000 2.127 361 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 361 R C 2.068 178.436 176.300 0.112 0.000 1.134 361 R CA 1.433 57.592 56.100 0.098 0.000 0.975 361 R CB -0.123 30.222 30.300 0.074 0.000 0.865 361 R HN 0.468 nan 8.270 nan 0.000 0.447 362 S N 0.208 115.964 115.700 0.094 0.000 2.447 362 S HA -0.044 4.426 4.470 -0.000 0.000 0.233 362 S C 1.905 176.581 174.600 0.126 0.000 1.006 362 S CA 0.944 59.213 58.200 0.116 0.000 0.957 362 S CB 0.139 63.395 63.200 0.093 0.000 0.773 362 S HN 0.342 nan 8.310 nan 0.000 0.507 363 A N -1.007 121.856 122.820 0.072 0.000 2.218 363 A HA 0.539 4.859 4.320 -0.000 0.000 0.209 363 A C 1.251 178.893 177.584 0.096 0.000 1.168 363 A CA 0.275 52.297 52.037 -0.024 0.000 0.804 363 A CB -0.328 18.668 19.000 -0.006 0.000 0.834 363 A HN 0.644 nan 8.150 nan 0.000 0.482 364 F N -1.518 118.439 119.950 0.010 0.000 1.826 364 F HA 0.185 4.712 4.527 -0.000 0.000 0.231 364 F C 1.329 177.188 175.800 0.100 0.000 1.252 364 F CA 0.554 58.581 58.000 0.046 0.000 1.294 364 F CB -0.329 38.679 39.000 0.013 0.000 1.951 364 F HN 0.046 nan 8.300 nan 0.000 0.188 365 E N 0.795 121.102 120.200 0.178 0.000 2.097 365 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 365 E C 0.629 177.226 176.600 -0.005 0.000 1.000 365 E CA 2.012 58.439 56.400 0.045 0.000 0.804 365 E CB -0.268 29.509 29.700 0.128 0.000 0.740 365 E HN 0.370 nan 8.360 nan 0.000 0.454 366 D N -1.126 119.306 120.400 0.053 0.000 2.424 366 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 366 D C -0.693 175.655 176.300 0.079 0.000 1.150 366 D CA -0.232 53.793 54.000 0.042 0.000 0.831 366 D CB -0.120 40.709 40.800 0.048 0.000 0.981 366 D HN 0.133 nan 8.370 nan 0.000 0.500 367 Y N 1.789 122.045 120.300 -0.073 0.000 2.316 367 Y HA 0.211 4.761 4.550 -0.000 0.000 0.331 367 Y C 0.098 175.951 175.900 -0.079 0.000 1.083 367 Y CA -0.739 57.326 58.100 -0.058 0.000 1.206 367 Y CB 0.882 39.315 38.460 -0.045 0.000 1.195 367 Y HN -0.273 nan 8.280 nan 0.000 0.497 368 D N 5.224 125.309 120.400 -0.526 0.000 2.522 368 D HA 0.272 4.912 4.640 -0.000 0.000 0.218 368 D C 0.752 176.673 176.300 -0.631 0.000 1.149 368 D CA 0.388 54.125 54.000 -0.439 0.000 0.981 368 D CB 0.533 41.162 40.800 -0.285 0.000 1.041 368 D HN 0.777 nan 8.370 nan 0.000 0.518 369 A N 3.185 125.721 122.820 -0.475 0.000 1.933 369 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 369 A C 1.753 179.237 177.584 -0.167 0.000 1.175 369 A CA 1.245 53.123 52.037 -0.265 0.000 0.628 369 A CB -0.058 18.938 19.000 -0.008 0.000 0.814 369 A HN 0.407 nan 8.150 nan 0.000 0.444 370 D N 0.162 120.474 120.400 -0.147 0.000 2.117 370 D HA -0.037 4.603 4.640 -0.000 0.000 0.197 370 D C 2.200 178.434 176.300 -0.110 0.000 0.987 370 D CA 1.569 55.509 54.000 -0.099 0.000 0.829 370 D CB -0.470 40.282 40.800 -0.081 0.000 0.961 370 D HN 0.437 nan 8.370 nan 0.000 0.460 371 A N 0.549 123.278 122.820 -0.151 0.000 1.898 371 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 371 A C 2.482 179.984 177.584 -0.136 0.000 1.181 371 A CA 1.022 52.978 52.037 -0.134 0.000 0.620 371 A CB -0.624 18.293 19.000 -0.140 0.000 0.819 371 A HN 0.140 nan 8.150 nan 0.000 0.442 372 V N 0.046 119.857 119.914 -0.172 0.000 2.343 372 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 372 V C 2.782 178.837 176.094 -0.066 0.000 1.051 372 V CA 1.842 64.073 62.300 -0.117 0.000 1.036 372 V CB -1.516 30.252 31.823 -0.091 0.000 0.654 372 V HN 0.589 nan 8.190 nan 0.000 0.451 373 G N -0.421 108.356 108.800 -0.038 0.000 2.470 373 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 373 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 373 G C 1.588 176.480 174.900 -0.013 0.000 1.121 373 G CA 0.938 46.043 45.100 0.007 0.000 0.766 373 G HN 0.624 nan 8.290 nan 0.000 0.553 374 A N -0.137 122.654 122.820 -0.049 0.000 2.072 374 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 374 A C 1.290 178.825 177.584 -0.082 0.000 1.156 374 A CA 0.348 52.352 52.037 -0.054 0.000 0.701 374 A CB 0.067 19.032 19.000 -0.059 0.000 0.816 374 A HN 0.348 nan 8.150 nan 0.000 0.458 375 K N 0.632 120.954 120.400 -0.130 0.000 2.234 375 K HA 0.435 4.755 4.320 -0.000 0.000 0.282 375 K C 0.434 176.866 176.600 -0.279 0.000 1.039 375 K CA 0.016 56.182 56.287 -0.202 0.000 0.928 375 K CB 1.164 33.511 32.500 -0.254 0.000 1.039 375 K HN 0.244 nan 8.250 nan 0.000 0.470 376 G N 1.126 109.783 108.800 -0.238 0.000 2.507 376 G HA2 0.210 4.170 3.960 -0.000 0.000 0.271 376 G HA3 0.210 4.170 3.960 -0.000 0.000 0.271 376 G C -0.197 174.465 174.900 -0.396 0.000 1.189 376 G CA -0.529 44.446 45.100 -0.209 0.000 0.859 376 G HN 0.563 nan 8.290 nan 0.000 0.542 377 F N 0.225 119.934 119.950 -0.402 0.000 2.749 377 F HA 0.258 4.785 4.527 -0.000 0.000 0.300 377 F C 2.126 177.558 175.800 -0.613 0.000 1.103 377 F CA 0.497 58.070 58.000 -0.712 0.000 1.342 377 F CB 0.505 38.590 39.000 -1.526 0.000 1.098 377 F HN 0.700 nan 8.300 nan 0.000 0.586 378 G N 0.067 108.746 108.800 -0.202 0.000 2.198 378 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 378 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 378 G C 0.786 175.745 174.900 0.098 0.000 1.025 378 G CA 0.404 45.478 45.100 -0.043 0.000 0.769 378 G HN 0.252 nan 8.290 nan 0.000 0.507 379 F N 0.059 120.091 119.950 0.137 0.000 2.206 379 F HA 0.019 4.545 4.527 -0.000 0.000 0.298 379 F C 2.751 178.602 175.800 0.086 0.000 1.090 379 F CA 1.107 59.170 58.000 0.105 0.000 1.323 379 F CB -0.956 38.092 39.000 0.081 0.000 1.028 379 F HN 0.183 nan 8.300 nan 0.000 0.492 380 V N 0.376 120.443 119.914 0.254 0.000 2.295 380 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 380 V C 2.484 178.662 176.094 0.141 0.000 1.049 380 V CA 2.128 64.525 62.300 0.162 0.000 1.024 380 V CB -0.792 31.101 31.823 0.116 0.000 0.648 380 V HN 0.272 nan 8.190 nan 0.000 0.447 381 K N -0.009 120.471 120.400 0.133 0.000 2.063 381 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 381 K C 2.181 178.875 176.600 0.157 0.000 1.048 381 K CA 1.807 58.166 56.287 0.120 0.000 0.928 381 K CB -0.280 32.278 32.500 0.096 0.000 0.713 381 K HN 0.346 nan 8.250 nan 0.000 0.442 382 L N 1.884 123.226 121.223 0.198 0.000 2.046 382 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 382 L C 1.891 178.910 176.870 0.248 0.000 1.077 382 L CA 2.005 56.993 54.840 0.246 0.000 0.747 382 L CB -0.944 41.286 42.059 0.285 0.000 0.896 382 L HN 0.278 nan 8.230 nan 0.000 0.432 383 N N -0.957 117.857 118.700 0.191 0.000 2.084 383 N HA -0.261 4.479 4.740 -0.000 0.000 0.190 383 N C 1.941 177.519 175.510 0.113 0.000 1.030 383 N CA 1.435 54.564 53.050 0.132 0.000 0.849 383 N CB -0.221 38.324 38.487 0.098 0.000 1.012 383 N HN 0.449 nan 8.380 nan 0.000 0.423 384 Q N 0.397 120.264 119.800 0.111 0.000 2.096 384 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 384 Q C 1.955 178.021 176.000 0.110 0.000 0.982 384 Q CA 1.512 57.366 55.803 0.085 0.000 0.850 384 Q CB -0.473 28.309 28.738 0.073 0.000 0.901 384 Q HN 0.516 nan 8.270 nan 0.000 0.422 385 L N -0.540 120.794 121.223 0.185 0.000 2.093 385 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 385 L C 2.355 179.464 176.870 0.398 0.000 1.085 385 L CA 0.915 55.927 54.840 0.286 0.000 0.755 385 L CB -0.752 41.508 42.059 0.335 0.000 0.904 385 L HN 0.315 nan 8.230 nan 0.000 0.435 386 A N 0.607 123.607 122.820 0.299 0.000 1.865 386 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 386 A C 2.193 179.751 177.584 -0.044 0.000 1.191 386 A CA 1.680 53.690 52.037 -0.045 0.000 0.623 386 A CB -0.691 18.190 19.000 -0.199 0.000 0.826 386 A HN 0.341 nan 8.150 nan 0.000 0.444 387 I N -0.407 120.135 120.570 -0.046 0.000 2.179 387 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 387 I C 2.483 178.520 176.117 -0.133 0.000 1.088 387 I CA 1.686 62.905 61.300 -0.135 0.000 1.357 387 I CB -0.600 37.357 38.000 -0.070 0.000 1.051 387 I HN 0.443 nan 8.210 nan 0.000 0.409 388 E N -0.125 120.043 120.200 -0.053 0.000 2.160 388 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 388 E C 2.132 178.640 176.600 -0.154 0.000 0.991 388 E CA 1.004 57.348 56.400 -0.092 0.000 0.810 388 E CB -0.173 29.486 29.700 -0.070 0.000 0.742 388 E HN 0.592 nan 8.360 nan 0.000 0.466 389 H N 0.199 119.252 119.070 -0.029 0.000 2.357 389 H HA -0.085 4.471 4.556 -0.000 0.000 0.301 389 H C 2.326 177.545 175.328 -0.180 0.000 1.082 389 H CA 1.021 57.068 56.048 -0.002 0.000 1.342 389 H CB -0.077 29.802 29.762 0.195 0.000 1.389 389 H HN 0.121 nan 8.280 nan 0.000 0.511 390 L N 1.144 122.150 121.223 -0.361 0.000 2.042 390 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 390 L C 2.039 178.728 176.870 -0.302 0.000 1.076 390 L CA 1.406 55.871 54.840 -0.625 0.000 0.749 390 L CB -0.620 40.818 42.059 -1.035 0.000 0.893 390 L HN 0.146 nan 8.230 nan 0.000 0.432 391 L N -0.376 120.718 121.223 -0.214 0.000 2.610 391 L HA 0.168 4.508 4.340 -0.000 0.000 0.232 391 L C 1.504 178.313 176.870 -0.102 0.000 1.149 391 L CA 0.541 55.296 54.840 -0.141 0.000 0.872 391 L CB -1.165 40.823 42.059 -0.117 0.000 0.992 391 L HN 0.584 nan 8.230 nan 0.000 0.447 392 G N 0.354 109.097 108.800 -0.096 0.000 2.198 392 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.260 392 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.260 392 G C 0.857 175.712 174.900 -0.075 0.000 1.025 392 G CA 0.434 45.498 45.100 -0.061 0.000 0.769 392 G HN 0.498 nan 8.290 nan 0.000 0.507 393 A N -0.810 121.948 122.820 -0.104 0.000 2.218 393 A HA 0.575 4.895 4.320 -0.000 0.000 0.209 393 A C 1.445 178.958 177.584 -0.119 0.000 1.168 393 A CA 1.412 53.392 52.037 -0.095 0.000 0.804 393 A CB 0.107 19.054 19.000 -0.088 0.000 0.834 393 A HN 0.781 nan 8.150 nan 0.000 0.482 394 R N 0.000 120.386 120.500 -0.190 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 394 R CB 0.000 30.067 30.300 -0.388 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535