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 3m1b_1_C DATA FIRST_RESID 5 DATA SEQUENCE LSLLYHLTAV SSPAPGTPAF WVSGWLGPQQ YLSYNSLRGE AEPCGAWVWE DATA SEQUENCE NQVSWYWEKE TTDLRIKEKL FLEAFKALGG KGPYTLQGLL GcELGPDNTS DATA SEQUENCE VPTAKFALNG EEFMNFDLKQ GTWGGDWPEA LAISQRWQQQ DKAANKELTF DATA SEQUENCE LLFScPHRLR EHLERGRGNL EWKEPPSMRL KARPSSPGFS VLTcSAFSFY DATA SEQUENCE PPELQLRFLR NGLAAGTGQG DFGPNSDGSF HASSSLTVKS GDEHHYCcIV DATA SEQUENCE QHAGLAQPLR VEL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.899 176.870 0.049 0.000 1.165 5 L CA 0.000 54.866 54.840 0.043 0.000 0.813 5 L CB 0.000 42.090 42.059 0.052 0.000 0.961 6 S N 1.145 116.876 115.700 0.053 0.000 2.751 6 S HA 1.010 5.480 4.470 0.001 0.000 0.310 6 S C -0.756 173.879 174.600 0.058 0.000 1.128 6 S CA -0.617 57.615 58.200 0.053 0.000 0.931 6 S CB 2.300 65.533 63.200 0.055 0.000 1.177 6 S HN 2.162 nan 8.310 nan 0.000 0.530 7 L N 1.156 122.417 121.223 0.064 0.000 2.319 7 L HA 0.720 5.061 4.340 0.001 0.000 0.281 7 L C -1.721 175.248 176.870 0.164 0.000 1.005 7 L CA -0.705 54.179 54.840 0.074 0.000 0.828 7 L CB 0.271 42.346 42.059 0.026 0.000 1.227 7 L HN 0.780 nan 8.230 nan 0.000 0.415 8 L N 5.053 126.384 121.223 0.180 0.000 2.362 8 L HA 0.542 4.882 4.340 0.001 0.000 0.271 8 L C -1.193 175.862 176.870 0.309 0.000 1.002 8 L CA -0.737 54.257 54.840 0.256 0.000 0.818 8 L CB 1.841 44.002 42.059 0.170 0.000 1.298 8 L HN 0.419 nan 8.230 nan 0.000 0.420 9 Y N 0.353 120.798 120.300 0.241 0.000 2.342 9 Y HA 0.350 4.901 4.550 0.000 0.000 0.334 9 Y C -0.000 176.140 175.900 0.401 0.000 1.067 9 Y CA -0.335 57.929 58.100 0.272 0.000 1.128 9 Y CB 1.198 39.781 38.460 0.205 0.000 1.200 9 Y HN 0.434 nan 8.280 nan 0.000 0.464 10 H N 4.854 124.124 119.070 0.334 0.000 2.643 10 H HA 0.305 4.861 4.556 0.000 0.000 0.259 10 H C -1.044 174.339 175.328 0.091 0.000 1.298 10 H CA -0.796 55.400 56.048 0.246 0.000 1.301 10 H CB 0.453 30.449 29.762 0.390 0.000 1.422 10 H HN 0.387 nan 8.280 nan 0.000 0.521 11 L N 2.185 123.449 121.223 0.067 0.000 2.418 11 L HA 0.378 4.718 4.340 0.001 0.000 0.265 11 L C 0.587 177.303 176.870 -0.257 0.000 1.143 11 L CA 0.162 54.867 54.840 -0.224 0.000 0.809 11 L CB 1.300 43.183 42.059 -0.294 0.000 1.124 11 L HN 0.480 nan 8.230 nan 0.000 0.456 12 T N 0.669 114.875 114.554 -0.580 0.000 3.047 12 T HA 0.763 5.113 4.350 0.001 0.000 0.340 12 T C -1.350 173.000 174.700 -0.583 0.000 1.421 12 T CA -0.697 61.071 62.100 -0.554 0.000 1.090 12 T CB 1.813 70.103 68.868 -0.963 0.000 1.292 12 T HN 0.800 nan 8.240 nan 0.000 0.480 13 A N 1.791 124.601 122.820 -0.017 0.000 2.547 13 A HA 0.903 5.223 4.320 0.001 0.000 0.297 13 A C -1.010 176.861 177.584 0.478 0.000 1.056 13 A CA -0.870 51.362 52.037 0.325 0.000 0.688 13 A CB 1.488 20.936 19.000 0.745 0.000 1.282 13 A HN 1.494 nan 8.150 nan 0.000 0.400 14 V N 0.478 120.632 119.914 0.400 0.000 2.588 14 V HA 0.670 4.790 4.120 0.001 0.000 0.304 14 V C 0.934 177.022 176.094 -0.010 0.000 1.042 14 V CA 0.216 62.630 62.300 0.189 0.000 0.877 14 V CB 0.950 32.855 31.823 0.137 0.000 0.996 14 V HN 1.481 nan 8.190 nan 0.000 0.425 15 S N 2.938 118.279 115.700 -0.598 0.000 2.382 15 S HA -0.057 4.413 4.470 0.001 0.000 0.228 15 S C 0.962 175.474 174.600 -0.147 0.000 1.027 15 S CA 1.184 59.068 58.200 -0.527 0.000 0.991 15 S CB -0.331 62.464 63.200 -0.675 0.000 0.823 15 S HN 0.927 nan 8.310 nan 0.000 0.469 16 S N 3.729 119.367 115.700 -0.103 0.000 2.426 16 S HA 0.453 4.924 4.470 0.001 0.000 0.236 16 S C -2.329 172.295 174.600 0.041 0.000 1.368 16 S CA -1.189 56.996 58.200 -0.025 0.000 1.154 16 S CB 1.170 64.341 63.200 -0.049 0.000 1.037 16 S HN 0.457 nan 8.310 nan 0.000 0.481 17 P HA 0.377 nan 4.420 nan 0.000 0.275 17 P C -0.384 176.968 177.300 0.088 0.000 1.266 17 P CA -0.516 62.661 63.100 0.129 0.000 0.793 17 P CB 0.571 32.367 31.700 0.160 0.000 1.074 18 A N 1.405 124.278 122.820 0.089 0.000 2.351 18 A HA 0.439 4.759 4.320 0.001 0.000 0.257 18 A C -2.023 175.592 177.584 0.051 0.000 1.087 18 A CA -1.491 50.580 52.037 0.056 0.000 0.798 18 A CB -1.156 17.871 19.000 0.044 0.000 1.033 18 A HN 0.431 nan 8.150 nan 0.000 0.488 19 P HA 0.148 nan 4.420 nan 0.000 0.260 19 P C 0.630 177.948 177.300 0.029 0.000 1.207 19 P CA 1.632 64.750 63.100 0.031 0.000 0.780 19 P CB 0.102 31.814 31.700 0.020 0.000 0.789 20 G N 2.123 110.946 108.800 0.038 0.000 2.256 20 G HA2 -0.182 3.779 3.960 0.001 0.000 0.272 20 G HA3 -0.182 3.779 3.960 0.001 0.000 0.272 20 G C 0.003 174.925 174.900 0.036 0.000 1.076 20 G CA -0.180 44.940 45.100 0.033 0.000 0.882 20 G HN 0.619 nan 8.290 nan 0.000 0.497 21 T N 1.763 116.356 114.554 0.065 0.000 2.829 21 T HA 0.617 4.968 4.350 0.001 0.000 0.280 21 T C -2.302 172.490 174.700 0.153 0.000 0.999 21 T CA -1.069 61.082 62.100 0.084 0.000 0.983 21 T CB 2.470 71.398 68.868 0.100 0.000 0.968 21 T HN 0.122 nan 8.240 nan 0.000 0.446 22 P HA 0.161 nan 4.420 nan 0.000 0.264 22 P C -0.043 177.536 177.300 0.466 0.000 1.229 22 P CA -0.076 63.208 63.100 0.306 0.000 0.780 22 P CB 0.404 32.298 31.700 0.324 0.000 0.808 23 A N 3.793 126.839 122.820 0.377 0.000 2.252 23 A HA 0.156 4.477 4.320 0.001 0.000 0.207 23 A C 0.245 178.100 177.584 0.452 0.000 1.194 23 A CA 0.275 52.539 52.037 0.378 0.000 0.809 23 A CB -0.884 18.297 19.000 0.302 0.000 0.814 23 A HN 0.565 nan 8.150 nan 0.000 0.482 24 F N -1.052 119.071 119.950 0.288 0.000 2.639 24 F HA 0.516 5.043 4.527 0.001 0.000 0.320 24 F C -2.047 173.964 175.800 0.352 0.000 1.128 24 F CA -1.257 56.843 58.000 0.166 0.000 1.037 24 F CB 0.720 39.824 39.000 0.174 0.000 1.288 24 F HN 0.248 nan 8.300 nan 0.000 0.463 25 W N 5.473 126.432 121.300 -0.568 0.000 3.296 25 W HA 0.803 5.463 4.660 0.000 0.000 0.314 25 W C -2.469 173.728 176.519 -0.537 0.000 1.238 25 W CA -1.362 55.770 57.345 -0.356 0.000 1.193 25 W CB 0.530 29.938 29.460 -0.087 0.000 1.383 25 W HN 0.399 nan 8.180 nan 0.000 0.545 26 V N 2.500 122.393 119.914 -0.034 0.000 3.019 26 V HA 0.833 4.954 4.120 0.001 0.000 0.317 26 V C -0.333 175.873 176.094 0.186 0.000 1.094 26 V CA -1.033 61.259 62.300 -0.013 0.000 1.000 26 V CB 1.950 33.749 31.823 -0.041 0.000 1.060 26 V HN 0.715 nan 8.190 nan 0.000 0.443 27 S N 0.267 116.067 115.700 0.167 0.000 2.668 27 S HA 0.703 5.173 4.470 0.001 0.000 0.277 27 S C -0.398 174.064 174.600 -0.229 0.000 1.170 27 S CA -0.459 57.731 58.200 -0.016 0.000 0.994 27 S CB 1.377 64.668 63.200 0.152 0.000 1.051 27 S HN 1.218 nan 8.310 nan 0.000 0.484 28 G N 1.735 110.191 108.800 -0.573 0.000 2.343 28 G HA2 0.618 4.579 3.960 0.001 0.000 0.319 28 G HA3 0.618 4.579 3.960 0.001 0.000 0.319 28 G C -1.209 173.362 174.900 -0.548 0.000 1.126 28 G CA -0.808 43.921 45.100 -0.619 0.000 0.889 28 G HN 0.604 nan 8.290 nan 0.000 0.457 29 W N 0.955 122.190 121.300 -0.109 0.000 2.820 29 W HA 0.588 5.248 4.660 0.001 0.000 0.350 29 W C -0.528 175.920 176.519 -0.118 0.000 1.116 29 W CA -0.979 56.333 57.345 -0.054 0.000 1.146 29 W CB 1.856 31.247 29.460 -0.115 0.000 1.433 29 W HN 0.094 nan 8.180 nan 0.000 0.561 30 L N 3.551 124.848 121.223 0.125 0.000 2.435 30 L HA 0.381 4.721 4.340 0.001 0.000 0.253 30 L C 0.954 177.937 176.870 0.188 0.000 1.087 30 L CA 0.435 55.278 54.840 0.004 0.000 0.950 30 L CB -0.451 41.509 42.059 -0.166 0.000 1.304 30 L HN 0.882 nan 8.230 nan 0.000 0.453 31 G N 4.438 113.337 108.800 0.166 0.000 2.677 31 G HA2 -0.300 3.660 3.960 0.001 0.000 0.321 31 G HA3 -0.300 3.660 3.960 0.001 0.000 0.321 31 G C -1.592 173.454 174.900 0.243 0.000 1.181 31 G CA 0.463 45.660 45.100 0.162 0.000 0.965 31 G HN 0.405 nan 8.290 nan 0.000 0.548 32 P HA 0.256 nan 4.420 nan 0.000 0.267 32 P C 0.259 178.039 177.300 0.800 0.000 1.289 32 P CA 0.554 63.942 63.100 0.479 0.000 0.866 32 P CB 0.666 32.645 31.700 0.464 0.000 1.309 33 Q N 0.525 120.769 119.800 0.739 0.000 2.322 33 Q HA 0.306 4.646 4.340 0.001 0.000 0.265 33 Q C -0.582 175.679 176.000 0.435 0.000 0.985 33 Q CA -0.607 55.593 55.803 0.662 0.000 0.849 33 Q CB 1.682 30.815 28.738 0.658 0.000 1.274 33 Q HN -0.031 nan 8.270 nan 0.000 0.449 34 Q N 2.268 122.165 119.800 0.161 0.000 2.295 34 Q HA 0.073 4.414 4.340 0.001 0.000 0.259 34 Q C -0.615 175.267 176.000 -0.198 0.000 0.976 34 Q CA 0.124 55.673 55.803 -0.423 0.000 0.923 34 Q CB 0.517 28.771 28.738 -0.807 0.000 1.185 34 Q HN 0.763 nan 8.270 nan 0.000 0.410 35 Y N 3.709 123.656 120.300 -0.589 0.000 2.471 35 Y HA 0.441 4.992 4.550 0.000 0.000 0.249 35 Y C -1.202 174.577 175.900 -0.202 0.000 1.116 35 Y CA -0.721 56.994 58.100 -0.642 0.000 1.240 35 Y CB 0.682 38.300 38.460 -1.402 0.000 1.251 35 Y HN 0.449 nan 8.280 nan 0.000 0.527 36 L N 0.863 121.617 121.223 -0.783 0.000 2.482 36 L HA 0.696 5.036 4.340 0.001 0.000 0.263 36 L C -1.099 175.525 176.870 -0.410 0.000 0.957 36 L CA -0.653 53.816 54.840 -0.617 0.000 0.836 36 L CB 2.128 43.602 42.059 -0.976 0.000 1.324 36 L HN 0.090 nan 8.230 nan 0.000 0.406 37 S N 3.013 118.569 115.700 -0.240 0.000 2.726 37 S HA 0.817 5.287 4.470 0.001 0.000 0.308 37 S C -1.609 173.022 174.600 0.052 0.000 1.115 37 S CA -0.319 57.802 58.200 -0.131 0.000 0.965 37 S CB 1.560 64.665 63.200 -0.159 0.000 1.145 37 S HN 0.711 nan 8.310 nan 0.000 0.532 38 Y N 1.968 122.248 120.300 -0.035 0.000 2.232 38 Y HA 0.310 4.861 4.550 0.000 0.000 0.316 38 Y C -1.596 174.372 175.900 0.112 0.000 1.345 38 Y CA -0.647 57.480 58.100 0.044 0.000 1.315 38 Y CB 0.358 38.874 38.460 0.093 0.000 1.295 38 Y HN 0.979 nan 8.280 nan 0.000 0.412 39 N N 1.212 119.734 118.700 -0.296 0.000 2.312 39 N HA 0.428 5.168 4.740 0.001 0.000 0.296 39 N C 0.165 175.548 175.510 -0.211 0.000 1.193 39 N CA -0.246 52.792 53.050 -0.021 0.000 0.773 39 N CB 1.772 40.279 38.487 0.033 0.000 1.435 39 N HN 0.428 nan 8.380 nan 0.000 0.484 40 S N 0.121 115.978 115.700 0.262 0.000 2.402 40 S HA -0.117 4.353 4.470 0.001 0.000 0.229 40 S C 1.483 176.141 174.600 0.098 0.000 1.021 40 S CA 0.567 58.957 58.200 0.317 0.000 0.974 40 S CB -0.461 63.012 63.200 0.454 0.000 0.800 40 S HN 0.425 nan 8.310 nan 0.000 0.484 41 L N 1.637 122.894 121.223 0.056 0.000 2.046 41 L HA 0.149 4.489 4.340 0.001 0.000 0.208 41 L C 2.863 179.703 176.870 -0.051 0.000 1.077 41 L CA 1.614 56.463 54.840 0.015 0.000 0.747 41 L CB -1.063 41.005 42.059 0.015 0.000 0.896 41 L HN 0.351 nan 8.230 nan 0.000 0.432 42 R N -0.904 119.511 120.500 -0.143 0.000 2.062 42 R HA -0.003 4.338 4.340 0.001 0.000 0.226 42 R C 1.632 177.833 176.300 -0.165 0.000 1.125 42 R CA 1.053 57.050 56.100 -0.172 0.000 0.966 42 R CB -0.222 29.937 30.300 -0.235 0.000 0.861 42 R HN 0.428 nan 8.270 nan 0.000 0.433 43 G N 0.311 108.939 108.800 -0.286 0.000 2.228 43 G HA2 -0.353 3.607 3.960 0.001 0.000 0.270 43 G HA3 -0.353 3.607 3.960 0.001 0.000 0.270 43 G C -0.005 174.930 174.900 0.059 0.000 0.976 43 G CA 0.929 45.993 45.100 -0.060 0.000 0.636 43 G HN 0.451 nan 8.290 nan 0.000 0.542 44 E N 0.320 120.465 120.200 -0.091 0.000 2.183 44 E HA 0.743 5.094 4.350 0.001 0.000 0.271 44 E C 0.138 176.751 176.600 0.021 0.000 0.919 44 E CA 0.176 56.586 56.400 0.018 0.000 0.781 44 E CB 1.389 31.067 29.700 -0.036 0.000 1.140 44 E HN 0.789 nan 8.360 nan 0.000 0.402 45 A N 2.846 125.762 122.820 0.160 0.000 2.340 45 A HA 0.856 5.176 4.320 0.001 0.000 0.331 45 A C -0.488 176.964 177.584 -0.220 0.000 1.140 45 A CA 0.144 52.269 52.037 0.148 0.000 0.801 45 A CB 1.258 20.505 19.000 0.412 0.000 1.234 45 A HN 0.679 nan 8.150 nan 0.000 0.469 46 E N 1.997 121.900 120.200 -0.495 0.000 2.433 46 E HA 0.789 5.140 4.350 0.001 0.000 0.278 46 E C -3.307 172.706 176.600 -0.978 0.000 0.976 46 E CA -1.775 54.014 56.400 -1.018 0.000 0.793 46 E CB 1.318 30.665 29.700 -0.590 0.000 1.311 46 E HN 0.590 nan 8.360 nan 0.000 0.460 47 P HA 0.536 nan 4.420 nan 0.000 0.286 47 P C -0.314 176.885 177.300 -0.168 0.000 1.293 47 P CA -0.284 62.682 63.100 -0.225 0.000 0.770 47 P CB 0.475 32.220 31.700 0.076 0.000 1.206 48 C N -1.135 118.181 119.300 0.028 0.000 2.522 48 C HA 0.690 5.150 4.460 0.001 0.000 0.344 48 C C 0.930 175.985 174.990 0.107 0.000 1.104 48 C CA 0.346 59.362 59.018 -0.003 0.000 1.317 48 C CB 0.147 27.846 27.740 -0.068 0.000 1.896 48 C HN 1.018 nan 8.230 nan 0.000 0.443 49 G N 3.029 111.814 108.800 -0.026 0.000 2.543 49 G HA2 -0.037 3.923 3.960 0.001 0.000 0.286 49 G HA3 -0.037 3.923 3.960 0.001 0.000 0.286 49 G C 1.283 176.143 174.900 -0.068 0.000 1.153 49 G CA 0.561 45.630 45.100 -0.051 0.000 0.968 49 G HN 1.687 nan 8.290 nan 0.000 0.544 50 A N -0.692 122.015 122.820 -0.188 0.000 1.958 50 A HA -0.043 4.277 4.320 0.001 0.000 0.221 50 A C 2.111 179.556 177.584 -0.232 0.000 1.178 50 A CA 2.476 54.335 52.037 -0.298 0.000 0.642 50 A CB -0.748 17.828 19.000 -0.706 0.000 0.816 50 A HN 1.010 nan 8.150 nan 0.000 0.453 51 W N -0.563 120.762 121.300 0.041 0.000 2.937 51 W HA 0.119 4.780 4.660 0.000 0.000 0.245 51 W C 1.711 178.268 176.519 0.062 0.000 1.306 51 W CA 0.502 57.911 57.345 0.106 0.000 1.470 51 W CB -0.370 29.197 29.460 0.178 0.000 1.132 51 W HN 0.105 nan 8.180 nan 0.000 0.675 52 V N -1.429 118.497 119.914 0.020 0.000 2.667 52 V HA -0.220 3.901 4.120 0.001 0.000 0.252 52 V C 1.111 177.027 176.094 -0.297 0.000 1.065 52 V CA 1.244 63.386 62.300 -0.264 0.000 1.083 52 V CB -0.807 30.654 31.823 -0.604 0.000 0.692 52 V HN 0.285 nan 8.190 nan 0.000 0.468 53 W N -0.379 120.931 121.300 0.017 0.000 3.278 53 W HA 0.268 4.928 4.660 0.000 0.000 0.308 53 W C 1.055 177.575 176.519 0.002 0.000 1.253 53 W CA -0.453 56.882 57.345 -0.016 0.000 1.759 53 W CB 0.428 29.844 29.460 -0.073 0.000 1.093 53 W HN 0.026 nan 8.180 nan 0.000 0.648 54 E N 2.261 122.596 120.200 0.226 0.000 2.290 54 E HA 0.003 4.354 4.350 0.001 0.000 0.277 54 E C -0.044 176.621 176.600 0.108 0.000 1.035 54 E CA -0.191 56.315 56.400 0.176 0.000 0.873 54 E CB 0.376 30.256 29.700 0.299 0.000 1.029 54 E HN -0.038 nan 8.360 nan 0.000 0.419 55 N N 3.904 122.630 118.700 0.043 0.000 2.411 55 N HA -0.071 4.669 4.740 0.001 0.000 0.265 55 N C -0.333 175.103 175.510 -0.123 0.000 1.266 55 N CA 0.577 53.616 53.050 -0.019 0.000 0.889 55 N CB 0.744 39.214 38.487 -0.028 0.000 1.069 55 N HN 0.471 nan 8.380 nan 0.000 0.476 56 Q N 0.416 120.119 119.800 -0.161 0.000 2.456 56 Q HA 0.489 4.830 4.340 0.001 0.000 0.283 56 Q C -0.398 175.386 176.000 -0.360 0.000 1.084 56 Q CA -0.659 54.924 55.803 -0.367 0.000 0.801 56 Q CB 1.745 30.160 28.738 -0.538 0.000 1.434 56 Q HN 0.382 nan 8.270 nan 0.000 0.419 57 V N 2.319 121.901 119.914 -0.552 0.000 2.031 57 V HA 0.366 4.486 4.120 0.001 0.000 0.269 57 V C 1.278 176.812 176.094 -0.933 0.000 1.799 57 V CA 1.838 63.694 62.300 -0.741 0.000 1.717 57 V CB -1.968 29.204 31.823 -1.085 0.000 1.518 57 V HN 1.035 nan 8.190 nan 0.000 0.499 58 S N 1.007 116.471 115.700 -0.394 0.000 2.067 58 S HA -0.320 4.151 4.470 0.001 0.000 0.211 58 S C 1.143 175.726 174.600 -0.028 0.000 1.131 58 S CA 2.548 60.658 58.200 -0.150 0.000 1.800 58 S CB -2.005 61.187 63.200 -0.015 0.000 2.511 58 S HN 1.890 nan 8.310 nan 0.000 0.581 59 W N -0.304 121.055 121.300 0.098 0.000 3.269 59 W HA 0.579 5.239 4.660 0.000 0.000 0.413 59 W C 0.969 177.535 176.519 0.077 0.000 1.057 59 W CA 0.090 57.482 57.345 0.079 0.000 1.953 59 W CB -1.056 28.426 29.460 0.037 0.000 1.053 59 W HN 0.627 nan 8.180 nan 0.000 0.753 60 Y N 0.046 120.231 120.300 -0.193 0.000 2.205 60 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 60 Y C 2.018 177.826 175.900 -0.153 0.000 1.119 60 Y CA 1.611 59.523 58.100 -0.313 0.000 1.117 60 Y CB -0.708 37.413 38.460 -0.566 0.000 1.037 60 Y HN -0.162 nan 8.280 nan 0.000 0.510 61 W N 2.025 123.396 121.300 0.118 0.000 2.388 61 W HA -0.132 4.529 4.660 0.000 0.000 0.294 61 W C 2.447 178.960 176.519 -0.010 0.000 1.212 61 W CA 1.593 58.967 57.345 0.047 0.000 1.271 61 W CB -0.152 29.395 29.460 0.145 0.000 1.126 61 W HN 0.303 nan 8.180 nan 0.000 0.535 62 E N 0.130 120.475 120.200 0.243 0.000 2.110 62 E HA -0.223 4.128 4.350 0.001 0.000 0.193 62 E C 1.998 178.654 176.600 0.092 0.000 0.988 62 E CA 1.513 58.013 56.400 0.165 0.000 0.804 62 E CB -0.784 29.015 29.700 0.165 0.000 0.745 62 E HN 0.121 nan 8.360 nan 0.000 0.458 63 K N 0.660 121.082 120.400 0.037 0.000 2.155 63 K HA -0.083 4.237 4.320 0.001 0.000 0.203 63 K C 1.966 178.507 176.600 -0.097 0.000 1.052 63 K CA 1.104 57.386 56.287 -0.009 0.000 0.948 63 K CB -0.136 32.388 32.500 0.040 0.000 0.728 63 K HN 0.265 nan 8.250 nan 0.000 0.448 64 E N -0.064 120.006 120.200 -0.216 0.000 2.072 64 E HA -0.056 4.294 4.350 0.001 0.000 0.190 64 E C 2.131 178.756 176.600 0.042 0.000 0.982 64 E CA 1.684 57.993 56.400 -0.152 0.000 0.803 64 E CB -0.508 29.012 29.700 -0.300 0.000 0.755 64 E HN 0.539 nan 8.360 nan 0.000 0.453 65 T N 1.216 115.832 114.554 0.104 0.000 2.502 65 T HA -0.194 4.156 4.350 0.001 0.000 0.258 65 T C 2.085 176.831 174.700 0.077 0.000 1.146 65 T CA 2.929 65.117 62.100 0.148 0.000 1.208 65 T CB -0.992 67.990 68.868 0.191 0.000 0.864 65 T HN 0.384 nan 8.240 nan 0.000 0.402 66 T N 1.038 115.633 114.554 0.069 0.000 2.685 66 T HA -0.239 4.112 4.350 0.001 0.000 0.268 66 T C 1.636 176.341 174.700 0.008 0.000 1.034 66 T CA 1.816 63.937 62.100 0.034 0.000 1.149 66 T CB -0.834 68.055 68.868 0.034 0.000 0.860 66 T HN 0.202 nan 8.240 nan 0.000 0.449 67 D N 1.065 121.493 120.400 0.046 0.000 2.104 67 D HA 0.003 4.643 4.640 0.001 0.000 0.194 67 D C 2.037 178.357 176.300 0.033 0.000 0.994 67 D CA 0.793 54.861 54.000 0.115 0.000 0.830 67 D CB -0.414 40.544 40.800 0.264 0.000 0.959 67 D HN 0.352 nan 8.370 nan 0.000 0.452 68 L N 0.078 121.314 121.223 0.020 0.000 1.973 68 L HA -0.087 4.253 4.340 0.001 0.000 0.208 68 L C 2.576 179.288 176.870 -0.264 0.000 1.073 68 L CA 1.027 55.790 54.840 -0.127 0.000 0.746 68 L CB -0.265 41.716 42.059 -0.131 0.000 0.891 68 L HN -0.061 nan 8.230 nan 0.000 0.433 69 R N -0.007 120.355 120.500 -0.230 0.000 2.196 69 R HA -0.280 4.061 4.340 0.001 0.000 0.259 69 R C 2.151 178.309 176.300 -0.236 0.000 1.154 69 R CA 2.073 58.062 56.100 -0.185 0.000 0.976 69 R CB -0.975 29.315 30.300 -0.017 0.000 0.888 69 R HN 0.371 nan 8.270 nan 0.000 0.453 70 I N 0.888 121.333 120.570 -0.208 0.000 2.113 70 I HA -0.364 3.806 4.170 0.001 0.000 0.242 70 I C 2.225 178.144 176.117 -0.330 0.000 1.064 70 I CA 1.630 62.789 61.300 -0.236 0.000 1.320 70 I CB -0.285 37.578 38.000 -0.229 0.000 1.028 70 I HN 0.082 nan 8.210 nan 0.000 0.406 71 K N 0.548 120.702 120.400 -0.410 0.000 2.089 71 K HA -0.268 4.052 4.320 0.001 0.000 0.210 71 K C 1.930 178.175 176.600 -0.591 0.000 1.048 71 K CA 1.668 57.673 56.287 -0.470 0.000 0.926 71 K CB -0.320 31.902 32.500 -0.464 0.000 0.714 71 K HN 0.392 nan 8.250 nan 0.000 0.448 72 E N 0.458 120.150 120.200 -0.845 0.000 2.012 72 E HA -0.207 4.143 4.350 0.001 0.000 0.197 72 E C 1.561 177.890 176.600 -0.451 0.000 1.007 72 E CA 1.474 57.194 56.400 -1.133 0.000 0.816 72 E CB 0.102 29.278 29.700 -0.874 0.000 0.762 72 E HN -0.058 nan 8.360 nan 0.000 0.451 73 K N -0.031 120.208 120.400 -0.268 0.000 2.574 73 K HA 0.022 4.342 4.320 0.001 0.000 0.193 73 K C 1.772 178.330 176.600 -0.069 0.000 1.035 73 K CA 0.314 56.529 56.287 -0.119 0.000 0.982 73 K CB -0.292 32.158 32.500 -0.082 0.000 0.795 73 K HN 0.283 nan 8.250 nan 0.000 0.491 74 L N -1.653 119.507 121.223 -0.105 0.000 2.202 74 L HA 0.135 4.475 4.340 0.001 0.000 0.205 74 L C 1.875 178.962 176.870 0.362 0.000 1.083 74 L CA 0.884 55.706 54.840 -0.031 0.000 0.790 74 L CB -0.204 41.623 42.059 -0.386 0.000 0.942 74 L HN 0.193 nan 8.230 nan 0.000 0.452 75 F N 0.280 120.188 119.950 -0.069 0.000 2.118 75 F HA -0.092 4.436 4.527 0.000 0.000 0.293 75 F C 2.275 177.854 175.800 -0.368 0.000 1.102 75 F CA 0.971 58.911 58.000 -0.099 0.000 1.247 75 F CB -0.762 38.185 39.000 -0.088 0.000 1.017 75 F HN -0.135 nan 8.300 nan 0.000 0.475 76 L N -0.226 120.983 121.223 -0.023 0.000 2.064 76 L HA -0.285 4.055 4.340 0.001 0.000 0.216 76 L C 2.376 179.267 176.870 0.034 0.000 1.077 76 L CA 1.842 56.718 54.840 0.060 0.000 0.766 76 L CB -0.755 41.361 42.059 0.095 0.000 0.890 76 L HN 0.103 nan 8.230 nan 0.000 0.435 77 E N 0.139 120.362 120.200 0.038 0.000 2.110 77 E HA -0.183 4.167 4.350 0.001 0.000 0.193 77 E C 2.157 178.708 176.600 -0.082 0.000 0.988 77 E CA 1.329 57.758 56.400 0.049 0.000 0.804 77 E CB -0.105 29.696 29.700 0.167 0.000 0.745 77 E HN 0.412 nan 8.360 nan 0.000 0.458 78 A N -0.290 122.393 122.820 -0.229 0.000 1.930 78 A HA -0.108 4.212 4.320 0.001 0.000 0.217 78 A C 2.103 179.488 177.584 -0.331 0.000 1.175 78 A CA 1.135 52.840 52.037 -0.552 0.000 0.627 78 A CB -0.926 17.555 19.000 -0.865 0.000 0.815 78 A HN 0.412 nan 8.150 nan 0.000 0.443 79 F N -0.452 119.392 119.950 -0.176 0.000 2.216 79 F HA -0.157 4.371 4.527 0.000 0.000 0.300 79 F C 2.232 177.953 175.800 -0.131 0.000 1.085 79 F CA 1.196 59.106 58.000 -0.150 0.000 1.326 79 F CB 0.030 39.027 39.000 -0.005 0.000 1.027 79 F HN 0.086 nan 8.300 nan 0.000 0.497 80 K N 0.263 120.710 120.400 0.078 0.000 2.418 80 K HA 0.093 4.413 4.320 0.001 0.000 0.195 80 K C 1.722 178.292 176.600 -0.051 0.000 1.035 80 K CA 0.562 56.864 56.287 0.024 0.000 1.003 80 K CB -0.094 32.425 32.500 0.033 0.000 0.793 80 K HN 0.116 nan 8.250 nan 0.000 0.494 81 A N 0.063 122.806 122.820 -0.128 0.000 2.208 81 A HA 0.081 4.401 4.320 0.001 0.000 0.209 81 A C 0.154 177.639 177.584 -0.165 0.000 1.161 81 A CA 0.185 52.119 52.037 -0.170 0.000 0.782 81 A CB -0.045 18.787 19.000 -0.280 0.000 0.816 81 A HN 0.065 nan 8.150 nan 0.000 0.477 82 L N -0.604 120.513 121.223 -0.176 0.000 2.371 82 L HA 0.492 4.832 4.340 0.001 0.000 0.272 82 L C 1.514 178.325 176.870 -0.099 0.000 1.124 82 L CA 0.464 55.159 54.840 -0.242 0.000 0.816 82 L CB 1.021 42.746 42.059 -0.556 0.000 1.129 82 L HN 0.209 nan 8.230 nan 0.000 0.448 83 G N 2.322 111.088 108.800 -0.058 0.000 2.610 83 G HA2 0.155 4.116 3.960 0.001 0.000 0.215 83 G HA3 0.155 4.116 3.960 0.001 0.000 0.215 83 G C 0.617 175.574 174.900 0.094 0.000 1.243 83 G CA 0.419 45.528 45.100 0.015 0.000 0.847 83 G HN 0.802 nan 8.290 nan 0.000 0.560 84 G N -0.809 108.081 108.800 0.150 0.000 2.699 84 G HA2 0.373 4.333 3.960 0.001 0.000 0.246 84 G HA3 0.373 4.333 3.960 0.001 0.000 0.246 84 G C 1.268 176.242 174.900 0.123 0.000 1.219 84 G CA 0.876 46.052 45.100 0.126 0.000 0.866 84 G HN 0.662 nan 8.290 nan 0.000 0.572 85 K N -0.163 120.235 120.400 -0.004 0.000 2.160 85 K HA 0.180 4.500 4.320 0.001 0.000 0.206 85 K C 2.272 178.740 176.600 -0.219 0.000 1.047 85 K CA 2.220 58.466 56.287 -0.068 0.000 0.930 85 K CB -1.180 31.275 32.500 -0.076 0.000 0.720 85 K HN 2.632 nan 8.250 nan 0.000 0.450 86 G N -0.033 108.499 108.800 -0.447 0.000 2.509 86 G HA2 -0.149 3.812 3.960 0.001 0.000 0.259 86 G HA3 -0.149 3.812 3.960 0.001 0.000 0.259 86 G C -2.052 172.539 174.900 -0.514 0.000 1.169 86 G CA 0.108 44.622 45.100 -0.977 0.000 0.953 86 G HN 0.850 nan 8.290 nan 0.000 0.563 87 P HA 0.703 nan 4.420 nan 0.000 0.280 87 P C -1.167 175.801 177.300 -0.553 0.000 1.272 87 P CA -0.562 62.219 63.100 -0.532 0.000 0.819 87 P CB 0.562 32.107 31.700 -0.258 0.000 1.122 88 Y N -1.154 119.007 120.300 -0.232 0.000 2.496 88 Y HA 0.562 5.112 4.550 0.000 0.000 0.331 88 Y C 0.568 176.389 175.900 -0.132 0.000 1.140 88 Y CA -0.254 57.737 58.100 -0.181 0.000 1.166 88 Y CB 1.835 40.190 38.460 -0.176 0.000 1.249 88 Y HN 0.163 nan 8.280 nan 0.000 0.479 89 T N 3.406 118.098 114.554 0.229 0.000 2.937 89 T HA 0.457 4.807 4.350 0.001 0.000 0.297 89 T C -1.693 173.195 174.700 0.314 0.000 0.991 89 T CA -0.531 61.716 62.100 0.244 0.000 0.990 89 T CB 1.059 70.019 68.868 0.153 0.000 0.991 89 T HN 0.400 nan 8.240 nan 0.000 0.440 90 L N 3.290 124.757 121.223 0.407 0.000 2.376 90 L HA 0.624 4.964 4.340 0.001 0.000 0.275 90 L C -0.898 176.178 176.870 0.343 0.000 0.987 90 L CA -0.218 54.812 54.840 0.317 0.000 0.828 90 L CB 1.784 43.938 42.059 0.159 0.000 1.249 90 L HN 0.630 nan 8.230 nan 0.000 0.409 91 Q N 2.993 122.985 119.800 0.319 0.000 2.345 91 Q HA 0.857 5.197 4.340 0.001 0.000 0.268 91 Q C -0.687 175.478 176.000 0.276 0.000 1.054 91 Q CA -0.875 55.091 55.803 0.272 0.000 0.835 91 Q CB 2.440 31.266 28.738 0.146 0.000 1.339 91 Q HN 0.929 nan 8.270 nan 0.000 0.447 92 G N 0.825 109.725 108.800 0.166 0.000 2.682 92 G HA2 0.583 4.543 3.960 0.001 0.000 0.300 92 G HA3 0.583 4.543 3.960 0.001 0.000 0.300 92 G C -1.951 172.881 174.900 -0.115 0.000 1.391 92 G CA -0.423 44.597 45.100 -0.135 0.000 0.990 92 G HN 0.375 nan 8.290 nan 0.000 0.501 93 L N 2.643 123.748 121.223 -0.196 0.000 2.481 93 L HA 0.564 4.905 4.340 0.001 0.000 0.255 93 L C -1.398 175.501 176.870 0.048 0.000 1.192 93 L CA -0.665 54.188 54.840 0.021 0.000 0.924 93 L CB 0.748 42.824 42.059 0.028 0.000 1.179 93 L HN 0.290 nan 8.230 nan 0.000 0.491 94 L N 2.447 123.734 121.223 0.108 0.000 2.360 94 L HA 1.041 5.381 4.340 0.001 0.000 0.271 94 L C 0.900 177.912 176.870 0.237 0.000 1.057 94 L CA -0.201 54.707 54.840 0.114 0.000 0.803 94 L CB 1.037 43.110 42.059 0.024 0.000 1.207 94 L HN 0.614 nan 8.230 nan 0.000 0.445 95 G N -0.357 108.555 108.800 0.187 0.000 2.360 95 G HA2 0.498 4.458 3.960 0.001 0.000 0.276 95 G HA3 0.498 4.458 3.960 0.001 0.000 0.276 95 G C -1.281 173.701 174.900 0.136 0.000 1.256 95 G CA 0.103 45.335 45.100 0.221 0.000 0.890 95 G HN 1.091 nan 8.290 nan 0.000 0.486 96 c N -1.882 116.791 118.600 0.121 0.000 3.253 96 c HA 0.946 5.516 4.570 0.001 0.000 0.362 96 c C -1.636 172.495 174.090 0.069 0.000 1.487 96 c CA -0.297 56.081 56.329 0.081 0.000 1.179 96 c CB 1.014 43.559 42.510 0.058 0.000 1.660 96 c HN 1.752 nan 8.230 nan 0.000 0.438 97 E N 0.785 121.015 120.200 0.050 0.000 2.597 97 E HA 0.499 4.849 4.350 0.001 0.000 0.310 97 E C -1.466 175.152 176.600 0.030 0.000 0.970 97 E CA -0.800 55.624 56.400 0.041 0.000 0.819 97 E CB 0.319 30.044 29.700 0.041 0.000 1.267 97 E HN 0.732 nan 8.360 nan 0.000 0.411 98 L N 2.558 123.796 121.223 0.025 0.000 2.525 98 L HA 0.398 4.738 4.340 0.001 0.000 0.278 98 L C 1.126 178.005 176.870 0.016 0.000 1.218 98 L CA 0.522 55.373 54.840 0.017 0.000 0.878 98 L CB 0.012 42.080 42.059 0.016 0.000 1.127 98 L HN 0.816 nan 8.230 nan 0.000 0.492 99 G N 2.203 111.010 108.800 0.011 0.000 2.630 99 G HA2 0.415 4.376 3.960 0.001 0.000 0.223 99 G HA3 0.415 4.376 3.960 0.001 0.000 0.223 99 G C -1.672 173.232 174.900 0.006 0.000 1.434 99 G CA -0.475 44.631 45.100 0.009 0.000 1.057 99 G HN 0.616 nan 8.290 nan 0.000 0.570 100 P HA 0.238 nan 4.420 nan 0.000 0.249 100 P C -0.238 177.063 177.300 0.001 0.000 1.229 100 P CA 0.680 63.781 63.100 0.003 0.000 0.788 100 P CB 0.672 32.373 31.700 0.001 0.000 1.072 101 D N -1.615 118.785 120.400 0.000 0.000 2.785 101 D HA 0.122 4.762 4.640 0.001 0.000 0.324 101 D C 0.861 177.159 176.300 -0.004 0.000 1.523 101 D CA 0.597 54.596 54.000 -0.002 0.000 0.789 101 D CB -0.161 40.637 40.800 -0.003 0.000 1.171 101 D HN 0.058 nan 8.370 nan 0.000 0.447 102 N N -0.213 118.485 118.700 -0.003 0.000 2.972 102 N HA -0.204 4.537 4.740 0.001 0.000 0.225 102 N C 0.634 176.140 175.510 -0.007 0.000 0.883 102 N CA 1.863 54.909 53.050 -0.007 0.000 1.010 102 N CB -2.004 36.475 38.487 -0.013 0.000 1.052 102 N HN 0.231 nan 8.380 nan 0.000 0.598 103 T N 0.357 114.909 114.554 -0.004 0.000 2.832 103 T HA 0.570 4.920 4.350 0.001 0.000 0.296 103 T C 0.609 175.312 174.700 0.004 0.000 0.968 103 T CA 0.192 62.291 62.100 -0.002 0.000 1.107 103 T CB 1.430 70.297 68.868 -0.002 0.000 0.916 103 T HN 1.328 nan 8.240 nan 0.000 0.517 104 S N 1.251 116.956 115.700 0.007 0.000 2.608 104 S HA 0.649 5.120 4.470 0.001 0.000 0.291 104 S C -0.378 174.235 174.600 0.021 0.000 1.146 104 S CA -0.961 57.248 58.200 0.015 0.000 1.043 104 S CB 1.248 64.458 63.200 0.016 0.000 1.037 104 S HN 0.590 nan 8.310 nan 0.000 0.520 105 V N 2.462 122.392 119.914 0.027 0.000 2.284 105 V HA 0.420 4.541 4.120 0.001 0.000 0.274 105 V C -2.538 173.583 176.094 0.046 0.000 1.023 105 V CA -1.740 60.579 62.300 0.031 0.000 0.808 105 V CB 0.301 32.140 31.823 0.027 0.000 1.035 105 V HN 0.752 nan 8.190 nan 0.000 0.445 106 P HA 0.438 nan 4.420 nan 0.000 0.276 106 P C -0.299 177.051 177.300 0.083 0.000 1.252 106 P CA -0.182 62.962 63.100 0.073 0.000 0.802 106 P CB 0.711 32.460 31.700 0.081 0.000 1.035 107 T N 0.606 115.221 114.554 0.101 0.000 2.892 107 T HA 0.669 5.019 4.350 0.001 0.000 0.311 107 T C -0.766 174.004 174.700 0.116 0.000 1.033 107 T CA -0.345 61.817 62.100 0.104 0.000 0.991 107 T CB 0.677 69.611 68.868 0.110 0.000 0.981 107 T HN 0.443 nan 8.240 nan 0.000 0.457 108 A N 4.046 126.946 122.820 0.134 0.000 2.446 108 A HA 0.795 5.115 4.320 0.001 0.000 0.282 108 A C -0.641 177.077 177.584 0.223 0.000 1.102 108 A CA -0.845 51.300 52.037 0.180 0.000 0.737 108 A CB 1.019 20.200 19.000 0.301 0.000 1.212 108 A HN 0.681 nan 8.150 nan 0.000 0.434 109 K N 1.141 121.608 120.400 0.111 0.000 2.562 109 K HA 0.636 4.957 4.320 0.001 0.000 0.267 109 K C -1.907 174.718 176.600 0.043 0.000 0.938 109 K CA -0.424 55.983 56.287 0.199 0.000 0.840 109 K CB 2.120 34.683 32.500 0.105 0.000 1.390 109 K HN 0.481 nan 8.250 nan 0.000 0.428 110 F N 0.864 120.833 119.950 0.032 0.000 2.540 110 F HA 0.632 5.159 4.527 0.000 0.000 0.317 110 F C -0.108 175.821 175.800 0.215 0.000 1.104 110 F CA -0.897 57.150 58.000 0.078 0.000 0.913 110 F CB 2.124 41.088 39.000 -0.059 0.000 1.170 110 F HN 0.541 nan 8.300 nan 0.000 0.450 111 A N 2.967 126.087 122.820 0.500 0.000 2.337 111 A HA 0.815 5.135 4.320 0.001 0.000 0.329 111 A C -1.735 176.111 177.584 0.437 0.000 1.146 111 A CA -0.656 51.672 52.037 0.485 0.000 0.800 111 A CB 1.293 20.442 19.000 0.249 0.000 1.220 111 A HN 0.654 nan 8.150 nan 0.000 0.472 112 L N 2.151 123.419 121.223 0.076 0.000 2.322 112 L HA 0.395 4.735 4.340 0.001 0.000 0.281 112 L C 0.260 177.146 176.870 0.026 0.000 1.014 112 L CA -0.253 54.490 54.840 -0.163 0.000 0.815 112 L CB 0.635 42.232 42.059 -0.770 0.000 1.247 112 L HN 0.781 nan 8.230 nan 0.000 0.421 113 N N 4.761 123.513 118.700 0.087 0.000 2.745 113 N HA -0.253 4.487 4.740 0.001 0.000 0.271 113 N C 0.931 176.500 175.510 0.098 0.000 0.960 113 N CA 1.131 54.238 53.050 0.096 0.000 0.833 113 N CB -0.631 37.899 38.487 0.072 0.000 0.919 113 N HN 1.101 nan 8.380 nan 0.000 0.566 114 G N -0.279 108.589 108.800 0.114 0.000 2.136 114 G HA2 -0.280 3.680 3.960 0.001 0.000 0.242 114 G HA3 -0.280 3.680 3.960 0.001 0.000 0.242 114 G C -0.287 174.688 174.900 0.125 0.000 0.989 114 G CA 0.297 45.464 45.100 0.112 0.000 0.682 114 G HN 0.578 nan 8.290 nan 0.000 0.522 115 E N 0.222 120.511 120.200 0.147 0.000 2.283 115 E HA 0.303 4.654 4.350 0.001 0.000 0.258 115 E C -0.227 176.493 176.600 0.199 0.000 0.893 115 E CA -0.691 55.808 56.400 0.165 0.000 0.798 115 E CB 1.533 31.372 29.700 0.231 0.000 1.242 115 E HN 0.411 nan 8.360 nan 0.000 0.414 116 E N 2.289 122.594 120.200 0.176 0.000 2.608 116 E HA -0.082 4.268 4.350 0.001 0.000 0.259 116 E C -0.260 176.419 176.600 0.132 0.000 0.951 116 E CA 0.724 57.236 56.400 0.186 0.000 0.945 116 E CB 0.303 30.059 29.700 0.094 0.000 0.916 116 E HN 0.523 nan 8.360 nan 0.000 0.477 117 F N 2.126 121.969 119.950 -0.179 0.000 2.801 117 F HA 0.340 4.867 4.527 0.000 0.000 0.381 117 F C -0.344 175.322 175.800 -0.224 0.000 0.861 117 F CA -0.558 57.190 58.000 -0.420 0.000 1.039 117 F CB 0.105 38.703 39.000 -0.669 0.000 1.041 117 F HN 0.245 nan 8.300 nan 0.000 0.596 118 M N 2.738 121.784 119.600 -0.924 0.000 2.528 118 M HA 0.390 4.870 4.480 0.001 0.000 0.321 118 M C -1.355 174.888 176.300 -0.094 0.000 1.153 118 M CA -0.721 54.180 55.300 -0.664 0.000 0.951 118 M CB 2.062 34.010 32.600 -1.087 0.000 1.705 118 M HN 0.345 nan 8.290 nan 0.000 0.451 119 N N 2.397 121.096 118.700 -0.002 0.000 2.455 119 N HA 0.196 4.937 4.740 0.001 0.000 0.285 119 N C -1.998 173.599 175.510 0.145 0.000 1.080 119 N CA -0.529 52.634 53.050 0.189 0.000 0.932 119 N CB 1.255 39.810 38.487 0.113 0.000 1.610 119 N HN 0.538 nan 8.380 nan 0.000 0.493 120 F N 2.083 122.078 119.950 0.076 0.000 2.502 120 F HA 0.228 4.756 4.527 0.001 0.000 0.371 120 F C 0.199 175.887 175.800 -0.188 0.000 1.083 120 F CA -0.250 57.612 58.000 -0.230 0.000 1.174 120 F CB 0.416 39.173 39.000 -0.404 0.000 1.096 120 F HN 0.485 nan 8.300 nan 0.000 0.545 121 D N 6.044 125.950 120.400 -0.823 0.000 2.339 121 D HA 0.152 4.792 4.640 0.001 0.000 0.241 121 D C 0.675 176.393 176.300 -0.969 0.000 1.183 121 D CA -0.090 53.520 54.000 -0.650 0.000 0.859 121 D CB 0.800 41.360 40.800 -0.400 0.000 1.067 121 D HN 0.567 nan 8.370 nan 0.000 0.484 122 L N 4.259 125.149 121.223 -0.554 0.000 2.072 122 L HA 0.005 4.345 4.340 0.001 0.000 0.205 122 L C 2.807 179.540 176.870 -0.228 0.000 1.079 122 L CA 1.668 56.314 54.840 -0.322 0.000 0.752 122 L CB -1.131 40.901 42.059 -0.045 0.000 0.906 122 L HN 0.455 nan 8.230 nan 0.000 0.436 123 K N 0.794 121.082 120.400 -0.186 0.000 2.189 123 K HA -0.216 4.105 4.320 0.001 0.000 0.207 123 K C 1.781 178.300 176.600 -0.135 0.000 1.046 123 K CA 2.168 58.378 56.287 -0.128 0.000 0.928 123 K CB -0.946 31.490 32.500 -0.108 0.000 0.720 123 K HN 0.782 nan 8.250 nan 0.000 0.458 124 Q N -2.906 116.775 119.800 -0.198 0.000 2.086 124 Q HA 0.334 4.675 4.340 0.001 0.000 0.220 124 Q C 0.933 176.800 176.000 -0.222 0.000 0.792 124 Q CA 0.281 55.982 55.803 -0.169 0.000 1.062 124 Q CB 0.132 28.788 28.738 -0.137 0.000 1.198 124 Q HN 0.640 nan 8.270 nan 0.000 0.466 125 G N 1.424 110.021 108.800 -0.338 0.000 2.258 125 G HA2 -0.289 3.672 3.960 0.001 0.000 0.274 125 G HA3 -0.289 3.672 3.960 0.001 0.000 0.274 125 G C 0.027 174.660 174.900 -0.445 0.000 1.021 125 G CA 1.028 45.921 45.100 -0.346 0.000 0.798 125 G HN 0.502 nan 8.290 nan 0.000 0.507 126 T N -1.151 112.999 114.554 -0.673 0.000 2.930 126 T HA 0.608 4.958 4.350 0.001 0.000 0.290 126 T C -0.047 174.314 174.700 -0.566 0.000 1.052 126 T CA -0.853 61.026 62.100 -0.369 0.000 1.017 126 T CB 1.610 70.398 68.868 -0.134 0.000 1.137 126 T HN 0.275 nan 8.240 nan 0.000 0.511 127 W N 0.965 122.261 121.300 -0.006 0.000 2.315 127 W HA 0.555 5.216 4.660 0.000 0.000 0.316 127 W C 0.590 177.041 176.519 -0.112 0.000 1.211 127 W CA -0.474 56.864 57.345 -0.011 0.000 1.201 127 W CB 1.316 30.802 29.460 0.043 0.000 1.184 127 W HN 0.925 nan 8.180 nan 0.000 0.544 128 G N 0.503 109.328 108.800 0.041 0.000 2.519 128 G HA2 0.737 4.697 3.960 0.001 0.000 0.307 128 G HA3 0.737 4.697 3.960 0.001 0.000 0.307 128 G C -0.673 174.188 174.900 -0.065 0.000 1.266 128 G CA -0.223 44.860 45.100 -0.028 0.000 0.970 128 G HN 0.675 nan 8.290 nan 0.000 0.481 129 G N -0.067 108.694 108.800 -0.065 0.000 2.450 129 G HA2 0.505 4.465 3.960 0.001 0.000 0.273 129 G HA3 0.505 4.465 3.960 0.001 0.000 0.273 129 G C -0.507 174.364 174.900 -0.049 0.000 1.221 129 G CA 0.593 45.633 45.100 -0.100 0.000 0.900 129 G HN 0.674 nan 8.290 nan 0.000 0.483 130 D N -2.509 117.867 120.400 -0.039 0.000 2.097 130 D HA 0.162 4.802 4.640 0.001 0.000 0.325 130 D C 0.196 176.636 176.300 0.233 0.000 1.087 130 D CA -0.143 53.886 54.000 0.049 0.000 0.917 130 D CB 0.346 41.145 40.800 -0.000 0.000 1.784 130 D HN 0.339 nan 8.370 nan 0.000 0.532 131 W N 1.525 122.876 121.300 0.085 0.000 2.141 131 W HA 0.377 5.037 4.660 0.000 0.000 0.354 131 W C -1.646 174.896 176.519 0.038 0.000 1.297 131 W CA -2.197 55.188 57.345 0.067 0.000 1.380 131 W CB -0.524 28.989 29.460 0.088 0.000 1.168 131 W HN -0.132 nan 8.180 nan 0.000 0.639 132 P HA -0.118 nan 4.420 nan 0.000 0.224 132 P C 1.176 178.523 177.300 0.077 0.000 1.157 132 P CA 1.730 64.892 63.100 0.103 0.000 0.799 132 P CB 0.226 31.947 31.700 0.034 0.000 0.809 133 E N 0.326 120.596 120.200 0.115 0.000 2.086 133 E HA -0.032 4.319 4.350 0.001 0.000 0.190 133 E C 2.010 178.686 176.600 0.126 0.000 0.975 133 E CA 1.006 57.441 56.400 0.060 0.000 0.813 133 E CB -1.259 28.442 29.700 0.002 0.000 0.768 133 E HN 0.051 nan 8.360 nan 0.000 0.457 134 A N 2.578 125.592 122.820 0.322 0.000 1.896 134 A HA -0.207 4.114 4.320 0.001 0.000 0.220 134 A C 2.443 180.038 177.584 0.018 0.000 1.206 134 A CA 1.913 54.127 52.037 0.294 0.000 0.647 134 A CB -0.984 18.184 19.000 0.279 0.000 0.828 134 A HN 0.267 nan 8.150 nan 0.000 0.455 135 L N -1.489 119.752 121.223 0.029 0.000 2.109 135 L HA -0.106 4.235 4.340 0.001 0.000 0.207 135 L C 3.077 179.898 176.870 -0.081 0.000 1.086 135 L CA 0.858 55.683 54.840 -0.024 0.000 0.760 135 L CB -0.505 41.561 42.059 0.010 0.000 0.910 135 L HN 0.484 nan 8.230 nan 0.000 0.437 136 A N 0.161 122.933 122.820 -0.079 0.000 1.972 136 A HA -0.166 4.154 4.320 0.001 0.000 0.219 136 A C 2.171 179.615 177.584 -0.233 0.000 1.169 136 A CA 1.281 53.245 52.037 -0.121 0.000 0.635 136 A CB -0.458 18.486 19.000 -0.094 0.000 0.810 136 A HN 0.322 nan 8.150 nan 0.000 0.446 137 I N -0.874 119.496 120.570 -0.333 0.000 2.133 137 I HA -0.223 3.947 4.170 0.001 0.000 0.238 137 I C 2.853 178.522 176.117 -0.747 0.000 1.074 137 I CA 1.459 62.378 61.300 -0.635 0.000 1.342 137 I CB -0.346 37.182 38.000 -0.787 0.000 1.053 137 I HN 0.443 nan 8.210 nan 0.000 0.404 138 S N 0.214 115.557 115.700 -0.596 0.000 2.399 138 S HA -0.367 4.103 4.470 0.001 0.000 0.235 138 S C 2.030 176.487 174.600 -0.237 0.000 1.063 138 S CA 2.141 60.084 58.200 -0.429 0.000 1.070 138 S CB -0.426 62.714 63.200 -0.100 0.000 0.904 138 S HN 0.475 nan 8.310 nan 0.000 0.456 139 Q N -0.351 119.340 119.800 -0.181 0.000 2.378 139 Q HA 0.047 4.387 4.340 0.001 0.000 0.205 139 Q C 2.295 178.231 176.000 -0.106 0.000 0.954 139 Q CA 0.591 56.342 55.803 -0.086 0.000 0.901 139 Q CB 0.025 28.727 28.738 -0.060 0.000 0.981 139 Q HN 0.629 nan 8.270 nan 0.000 0.483 140 R N -0.911 119.460 120.500 -0.215 0.000 2.127 140 R HA -0.069 4.271 4.340 0.001 0.000 0.217 140 R C 0.809 177.085 176.300 -0.039 0.000 1.074 140 R CA 0.563 56.570 56.100 -0.156 0.000 0.991 140 R CB 0.196 30.353 30.300 -0.238 0.000 0.895 140 R HN 0.237 nan 8.270 nan 0.000 0.450 141 W N 0.938 122.002 121.300 -0.394 0.000 3.310 141 W HA 0.114 4.774 4.660 0.000 0.000 0.259 141 W C 0.337 176.685 176.519 -0.284 0.000 1.324 141 W CA -0.010 57.008 57.345 -0.545 0.000 1.636 141 W CB 0.221 28.942 29.460 -1.230 0.000 1.104 141 W HN 0.135 nan 8.180 nan 0.000 0.722 142 Q N -0.350 119.502 119.800 0.086 0.000 2.165 142 Q HA 0.152 4.493 4.340 0.001 0.000 0.245 142 Q C 1.674 177.730 176.000 0.092 0.000 0.841 142 Q CA 0.371 56.271 55.803 0.161 0.000 1.078 142 Q CB 0.464 29.309 28.738 0.178 0.000 1.169 142 Q HN 0.523 nan 8.270 nan 0.000 0.475 143 Q N -0.308 119.532 119.800 0.067 0.000 2.580 143 Q HA 0.099 4.440 4.340 0.001 0.000 0.239 143 Q C 0.737 176.763 176.000 0.044 0.000 0.873 143 Q CA 0.284 56.114 55.803 0.044 0.000 0.951 143 Q CB 0.051 28.803 28.738 0.023 0.000 1.172 143 Q HN 0.200 nan 8.270 nan 0.000 0.616 144 Q N 2.505 122.334 119.800 0.048 0.000 2.289 144 Q HA 0.147 4.487 4.340 0.001 0.000 0.273 144 Q C -0.731 175.285 176.000 0.027 0.000 1.029 144 Q CA -0.079 55.739 55.803 0.025 0.000 0.896 144 Q CB 0.518 29.256 28.738 0.000 0.000 1.182 144 Q HN 0.688 nan 8.270 nan 0.000 0.385 145 D N 1.619 122.029 120.400 0.016 0.000 2.443 145 D HA -0.075 4.565 4.640 0.001 0.000 0.239 145 D C -0.114 176.193 176.300 0.013 0.000 1.136 145 D CA 0.227 54.239 54.000 0.020 0.000 0.879 145 D CB 0.572 41.379 40.800 0.011 0.000 1.195 145 D HN 0.299 nan 8.370 nan 0.000 0.443 146 K N 1.344 121.759 120.400 0.025 0.000 2.975 146 K HA -0.223 4.097 4.320 0.001 0.000 0.257 146 K C 1.222 177.828 176.600 0.010 0.000 1.005 146 K CA 0.875 57.173 56.287 0.018 0.000 0.738 146 K CB -2.106 30.395 32.500 0.001 0.000 1.236 146 K HN 0.641 nan 8.250 nan 0.000 0.483 147 A N 0.066 122.914 122.820 0.045 0.000 1.851 147 A HA 0.031 4.351 4.320 0.001 0.000 0.216 147 A C 2.502 180.135 177.584 0.081 0.000 1.195 147 A CA 2.202 54.273 52.037 0.056 0.000 0.622 147 A CB -1.025 18.060 19.000 0.142 0.000 0.831 147 A HN 1.161 nan 8.150 nan 0.000 0.444 148 A N -0.359 122.552 122.820 0.152 0.000 1.972 148 A HA -0.166 4.154 4.320 0.001 0.000 0.219 148 A C 1.883 179.386 177.584 -0.134 0.000 1.169 148 A CA 1.951 53.944 52.037 -0.073 0.000 0.635 148 A CB -0.690 18.355 19.000 0.075 0.000 0.810 148 A HN 0.585 nan 8.150 nan 0.000 0.446 149 N N 0.349 119.026 118.700 -0.038 0.000 2.080 149 N HA -0.118 4.622 4.740 0.001 0.000 0.189 149 N C 1.402 176.880 175.510 -0.053 0.000 1.036 149 N CA 1.645 54.678 53.050 -0.028 0.000 0.846 149 N CB -0.367 38.118 38.487 -0.003 0.000 1.015 149 N HN 0.543 nan 8.380 nan 0.000 0.423 150 K N 0.740 121.100 120.400 -0.065 0.000 2.520 150 K HA -0.070 4.250 4.320 0.001 0.000 0.197 150 K C 1.204 177.766 176.600 -0.064 0.000 1.043 150 K CA 0.727 56.986 56.287 -0.047 0.000 0.944 150 K CB 0.095 32.546 32.500 -0.082 0.000 0.770 150 K HN 0.330 nan 8.250 nan 0.000 0.480 151 E N 0.348 120.432 120.200 -0.194 0.000 2.099 151 E HA -0.050 4.300 4.350 0.001 0.000 0.191 151 E C 2.562 179.086 176.600 -0.125 0.000 0.962 151 E CA 0.934 57.154 56.400 -0.301 0.000 0.826 151 E CB -0.260 28.917 29.700 -0.872 0.000 0.788 151 E HN 0.304 nan 8.360 nan 0.000 0.461 152 L N 1.121 122.298 121.223 -0.077 0.000 2.017 152 L HA -0.127 4.214 4.340 0.001 0.000 0.208 152 L C 2.717 179.609 176.870 0.036 0.000 1.073 152 L CA 2.612 57.475 54.840 0.037 0.000 0.745 152 L CB -2.026 40.067 42.059 0.057 0.000 0.894 152 L HN 0.126 nan 8.230 nan 0.000 0.432 153 T N -1.020 113.551 114.554 0.029 0.000 2.580 153 T HA -0.227 4.124 4.350 0.001 0.000 0.265 153 T C 1.814 176.547 174.700 0.055 0.000 1.063 153 T CA 1.876 63.999 62.100 0.039 0.000 1.170 153 T CB -0.586 68.306 68.868 0.041 0.000 0.863 153 T HN 0.568 nan 8.240 nan 0.000 0.418 154 F N 1.078 120.974 119.950 -0.090 0.000 2.063 154 F HA -0.157 4.370 4.527 0.000 0.000 0.298 154 F C 2.087 177.835 175.800 -0.088 0.000 1.109 154 F CA 1.505 59.438 58.000 -0.112 0.000 1.212 154 F CB -0.227 38.669 39.000 -0.173 0.000 0.973 154 F HN 0.056 nan 8.300 nan 0.000 0.480 155 L N -1.100 120.192 121.223 0.116 0.000 2.209 155 L HA -0.096 4.245 4.340 0.001 0.000 0.207 155 L C 2.095 178.981 176.870 0.027 0.000 1.094 155 L CA 0.614 55.493 54.840 0.065 0.000 0.790 155 L CB -0.274 41.848 42.059 0.105 0.000 0.932 155 L HN 0.192 nan 8.230 nan 0.000 0.447 156 L N -2.105 119.136 121.223 0.029 0.000 2.357 156 L HA 0.050 4.391 4.340 0.001 0.000 0.211 156 L C 2.309 179.183 176.870 0.008 0.000 1.075 156 L CA 0.412 55.265 54.840 0.022 0.000 0.830 156 L CB -0.033 42.043 42.059 0.030 0.000 0.996 156 L HN 0.263 nan 8.230 nan 0.000 0.467 157 F N -0.126 119.826 119.950 0.004 0.000 2.350 157 F HA -0.052 4.476 4.527 0.001 0.000 0.253 157 F C 2.732 178.539 175.800 0.012 0.000 1.088 157 F CA 0.634 58.640 58.000 0.010 0.000 1.037 157 F CB -1.237 37.774 39.000 0.019 0.000 1.107 157 F HN 0.107 nan 8.300 nan 0.000 0.603 158 S N -0.349 115.334 115.700 -0.029 0.000 2.465 158 S HA -0.233 4.237 4.470 0.001 0.000 0.241 158 S C 2.001 176.525 174.600 -0.126 0.000 1.000 158 S CA 1.335 59.498 58.200 -0.061 0.000 0.964 158 S CB -1.712 61.394 63.200 -0.157 0.000 0.763 158 S HN 0.864 nan 8.310 nan 0.000 0.512 159 c N 2.997 121.493 118.600 -0.174 0.000 2.581 159 c HA 0.094 4.665 4.570 0.001 0.000 0.287 159 c C -0.700 173.385 174.090 -0.007 0.000 1.241 159 c CA 1.194 57.434 56.329 -0.147 0.000 1.747 159 c CB -1.356 41.088 42.510 -0.110 0.000 2.090 159 c HN 0.494 nan 8.230 nan 0.000 0.460 160 P HA -0.028 nan 4.420 nan 0.000 0.241 160 P C 1.146 178.497 177.300 0.084 0.000 1.191 160 P CA 1.189 64.315 63.100 0.043 0.000 0.771 160 P CB -0.488 31.225 31.700 0.022 0.000 0.929 161 H N 1.393 120.455 119.070 -0.014 0.000 2.319 161 H HA -0.026 4.530 4.556 0.000 0.000 0.299 161 H C 1.778 177.114 175.328 0.013 0.000 1.092 161 H CA 1.643 57.692 56.048 0.003 0.000 1.302 161 H CB -0.075 29.691 29.762 0.007 0.000 1.373 161 H HN 0.049 nan 8.280 nan 0.000 0.497 162 R N -0.361 120.230 120.500 0.151 0.000 2.115 162 R HA -0.053 4.287 4.340 0.001 0.000 0.226 162 R C 2.461 178.838 176.300 0.128 0.000 1.100 162 R CA 1.056 57.232 56.100 0.127 0.000 0.980 162 R CB -0.194 30.189 30.300 0.139 0.000 0.875 162 R HN 0.243 nan 8.270 nan 0.000 0.445 163 L N 0.783 122.056 121.223 0.084 0.000 2.109 163 L HA -0.045 4.295 4.340 0.001 0.000 0.207 163 L C 2.588 179.490 176.870 0.054 0.000 1.086 163 L CA 1.916 56.783 54.840 0.045 0.000 0.760 163 L CB -0.408 41.670 42.059 0.032 0.000 0.910 163 L HN 0.006 nan 8.230 nan 0.000 0.437 164 R N -0.019 120.518 120.500 0.061 0.000 2.148 164 R HA -0.038 4.303 4.340 0.001 0.000 0.223 164 R C 2.008 178.331 176.300 0.039 0.000 1.088 164 R CA 1.419 57.548 56.100 0.047 0.000 0.985 164 R CB -1.396 28.924 30.300 0.033 0.000 0.880 164 R HN 0.664 nan 8.270 nan 0.000 0.451 165 E N -0.372 119.847 120.200 0.031 0.000 2.023 165 E HA -0.167 4.184 4.350 0.001 0.000 0.196 165 E C 1.911 178.415 176.600 -0.160 0.000 1.003 165 E CA 1.384 57.730 56.400 -0.089 0.000 0.809 165 E CB -0.087 29.494 29.700 -0.199 0.000 0.755 165 E HN 0.729 nan 8.360 nan 0.000 0.449 166 H N -0.255 118.768 119.070 -0.078 0.000 2.462 166 H HA -0.063 4.494 4.556 0.001 0.000 0.292 166 H C 2.063 177.420 175.328 0.050 0.000 1.049 166 H CA 0.616 56.636 56.048 -0.046 0.000 1.334 166 H CB 0.072 29.709 29.762 -0.208 0.000 1.404 166 H HN 0.121 nan 8.280 nan 0.000 0.544 167 L N 1.102 122.403 121.223 0.130 0.000 2.633 167 L HA -0.048 4.292 4.340 0.001 0.000 0.235 167 L C 1.535 178.457 176.870 0.087 0.000 1.163 167 L CA 1.126 56.033 54.840 0.111 0.000 0.859 167 L CB -0.104 42.000 42.059 0.075 0.000 0.973 167 L HN 0.141 nan 8.230 nan 0.000 0.451 168 E N -1.042 119.199 120.200 0.067 0.000 2.592 168 E HA 0.036 4.386 4.350 0.001 0.000 0.184 168 E C 1.974 178.602 176.600 0.046 0.000 1.056 168 E CA -0.049 56.377 56.400 0.043 0.000 1.151 168 E CB 0.166 29.873 29.700 0.012 0.000 1.435 168 E HN 0.321 nan 8.360 nan 0.000 0.496 169 R N 0.264 120.775 120.500 0.018 0.000 2.154 169 R HA -0.106 4.234 4.340 0.001 0.000 0.248 169 R C 1.561 177.902 176.300 0.069 0.000 1.155 169 R CA 1.349 57.458 56.100 0.015 0.000 0.979 169 R CB -0.185 30.087 30.300 -0.046 0.000 0.869 169 R HN 0.091 nan 8.270 nan 0.000 0.452 170 G N -0.006 108.891 108.800 0.160 0.000 4.144 170 G HA2 0.029 3.989 3.960 0.001 0.000 0.297 170 G HA3 0.029 3.989 3.960 0.001 0.000 0.297 170 G C 0.666 175.670 174.900 0.173 0.000 1.090 170 G CA -0.553 44.646 45.100 0.166 0.000 0.870 170 G HN -0.021 nan 8.290 nan 0.000 0.532 171 R N 0.846 121.420 120.500 0.123 0.000 2.091 171 R HA -0.078 4.262 4.340 0.001 0.000 0.238 171 R C 2.383 178.751 176.300 0.112 0.000 1.136 171 R CA 1.807 57.977 56.100 0.116 0.000 0.959 171 R CB -0.669 29.678 30.300 0.078 0.000 0.856 171 R HN 0.349 nan 8.270 nan 0.000 0.437 172 G N -0.012 108.832 108.800 0.073 0.000 2.484 172 G HA2 -0.203 3.758 3.960 0.001 0.000 0.218 172 G HA3 -0.203 3.758 3.960 0.001 0.000 0.218 172 G C 1.169 176.114 174.900 0.075 0.000 1.130 172 G CA 0.475 45.615 45.100 0.068 0.000 0.784 172 G HN 0.479 nan 8.290 nan 0.000 0.543 173 N N 0.278 118.992 118.700 0.022 0.000 2.080 173 N HA -0.085 4.655 4.740 0.001 0.000 0.189 173 N C 1.975 177.614 175.510 0.216 0.000 1.036 173 N CA 1.030 54.035 53.050 -0.076 0.000 0.846 173 N CB -0.131 38.072 38.487 -0.473 0.000 1.015 173 N HN 0.103 nan 8.380 nan 0.000 0.423 174 L N 1.475 122.906 121.223 0.345 0.000 2.027 174 L HA -0.058 4.282 4.340 0.001 0.000 0.206 174 L C 1.627 178.774 176.870 0.462 0.000 1.074 174 L CA 1.562 56.685 54.840 0.471 0.000 0.745 174 L CB -1.592 40.689 42.059 0.369 0.000 0.898 174 L HN 0.204 nan 8.230 nan 0.000 0.433 175 E N -0.743 119.645 120.200 0.313 0.000 2.533 175 E HA -0.183 4.168 4.350 0.001 0.000 0.203 175 E C 0.161 176.961 176.600 0.333 0.000 1.101 175 E CA -0.325 56.225 56.400 0.250 0.000 0.894 175 E CB -0.174 29.624 29.700 0.164 0.000 0.843 175 E HN 0.390 nan 8.360 nan 0.000 0.552 176 W N 2.370 123.811 121.300 0.236 0.000 2.314 176 W HA -0.065 4.596 4.660 0.001 0.000 0.339 176 W C -0.323 176.413 176.519 0.362 0.000 1.293 176 W CA -0.033 57.461 57.345 0.248 0.000 1.288 176 W CB 0.305 29.876 29.460 0.185 0.000 1.186 176 W HN -0.303 nan 8.180 nan 0.000 0.566 177 K N 5.127 125.621 120.400 0.157 0.000 2.723 177 K HA 0.047 4.367 4.320 0.001 0.000 0.229 177 K C -0.976 175.619 176.600 -0.009 0.000 1.022 177 K CA -0.453 55.825 56.287 -0.016 0.000 1.045 177 K CB 1.062 33.583 32.500 0.035 0.000 1.227 177 K HN 0.470 nan 8.250 nan 0.000 0.516 178 E N 4.881 124.967 120.200 -0.190 0.000 2.046 178 E HA 0.208 4.558 4.350 0.001 0.000 0.279 178 E C -2.259 174.451 176.600 0.183 0.000 0.989 178 E CA -2.245 54.183 56.400 0.047 0.000 0.798 178 E CB 0.743 30.474 29.700 0.051 0.000 1.086 178 E HN 0.151 nan 8.360 nan 0.000 0.399 179 P HA 0.174 nan 4.420 nan 0.000 0.272 179 P C -2.689 174.645 177.300 0.057 0.000 1.240 179 P CA -1.431 61.768 63.100 0.165 0.000 0.791 179 P CB 0.359 32.154 31.700 0.157 0.000 0.978 180 P HA 0.233 nan 4.420 nan 0.000 0.285 180 P C -0.720 176.665 177.300 0.142 0.000 1.269 180 P CA -0.526 62.640 63.100 0.110 0.000 0.844 180 P CB 0.699 32.417 31.700 0.029 0.000 1.094 181 S N 1.959 117.808 115.700 0.248 0.000 2.525 181 S HA 0.568 5.038 4.470 0.001 0.000 0.278 181 S C 0.176 174.997 174.600 0.368 0.000 1.234 181 S CA -0.513 57.843 58.200 0.261 0.000 1.058 181 S CB 0.056 63.400 63.200 0.240 0.000 0.983 181 S HN 0.311 nan 8.310 nan 0.000 0.495 182 M N 2.751 122.500 119.600 0.249 0.000 2.383 182 M HA 0.561 5.041 4.480 0.001 0.000 0.325 182 M C -0.232 176.209 176.300 0.234 0.000 1.092 182 M CA -0.457 54.967 55.300 0.206 0.000 0.961 182 M CB 1.910 34.562 32.600 0.085 0.000 1.672 182 M HN 0.632 nan 8.290 nan 0.000 0.438 183 R N 1.489 122.140 120.500 0.252 0.000 2.888 183 R HA 0.792 5.132 4.340 0.001 0.000 0.264 183 R C -1.142 175.240 176.300 0.137 0.000 1.045 183 R CA -0.570 55.661 56.100 0.218 0.000 0.962 183 R CB 1.527 32.030 30.300 0.337 0.000 1.210 183 R HN 0.537 nan 8.270 nan 0.000 0.479 184 L N 0.588 121.886 121.223 0.125 0.000 3.263 184 L HA 0.366 4.707 4.340 0.001 0.000 0.349 184 L C -0.749 176.189 176.870 0.114 0.000 1.313 184 L CA 0.117 55.024 54.840 0.111 0.000 0.830 184 L CB 0.237 42.355 42.059 0.098 0.000 1.271 184 L HN 0.667 nan 8.230 nan 0.000 0.596 185 K N 0.627 121.095 120.400 0.113 0.000 2.319 185 K HA 0.795 5.115 4.320 0.001 0.000 0.265 185 K C 0.339 176.989 176.600 0.082 0.000 1.000 185 K CA 0.244 56.590 56.287 0.098 0.000 0.943 185 K CB 0.549 33.107 32.500 0.096 0.000 0.950 185 K HN 0.598 nan 8.250 nan 0.000 0.485 186 A N 1.525 124.386 122.820 0.069 0.000 2.664 186 A HA 0.614 4.934 4.320 0.001 0.000 0.338 186 A C 0.573 178.176 177.584 0.031 0.000 1.280 186 A CA -0.086 51.976 52.037 0.041 0.000 0.809 186 A CB -0.226 18.793 19.000 0.030 0.000 1.114 186 A HN 1.389 nan 8.150 nan 0.000 0.479 187 R N 2.733 123.249 120.500 0.027 0.000 2.590 187 R HA 0.572 4.913 4.340 0.001 0.000 0.274 187 R C -2.928 173.376 176.300 0.006 0.000 1.061 187 R CA -1.161 54.952 56.100 0.021 0.000 1.081 187 R CB -0.922 29.392 30.300 0.024 0.000 0.984 187 R HN 0.562 nan 8.270 nan 0.000 0.448 188 P HA 0.353 nan 4.420 nan 0.000 0.292 188 P C -0.182 177.116 177.300 -0.003 0.000 1.326 188 P CA 0.118 63.218 63.100 0.000 0.000 0.787 188 P CB 1.387 33.091 31.700 0.008 0.000 0.903 189 S N 2.588 118.280 115.700 -0.013 0.000 2.218 189 S HA 0.546 5.016 4.470 0.001 0.000 0.225 189 S C 1.041 175.635 174.600 -0.010 0.000 1.243 189 S CA 0.072 58.264 58.200 -0.013 0.000 1.057 189 S CB -1.019 62.166 63.200 -0.024 0.000 0.985 189 S HN 0.520 nan 8.310 nan 0.000 0.434 190 S N 2.268 117.960 115.700 -0.013 0.000 2.546 190 S HA 0.501 4.971 4.470 0.001 0.000 0.290 190 S C -2.384 172.211 174.600 -0.009 0.000 1.290 190 S CA -1.108 57.086 58.200 -0.010 0.000 1.069 190 S CB -0.918 62.274 63.200 -0.012 0.000 0.846 190 S HN 0.359 nan 8.310 nan 0.000 0.495 191 P HA 0.279 nan 4.420 nan 0.000 0.260 191 P C 1.217 178.515 177.300 -0.004 0.000 1.185 191 P CA 1.451 64.549 63.100 -0.002 0.000 0.763 191 P CB 0.524 32.224 31.700 0.000 0.000 0.776 192 G N 0.692 109.491 108.800 -0.003 0.000 2.561 192 G HA2 -0.128 3.832 3.960 0.001 0.000 0.203 192 G HA3 -0.128 3.832 3.960 0.001 0.000 0.203 192 G C 0.220 175.115 174.900 -0.009 0.000 1.101 192 G CA -0.149 44.949 45.100 -0.003 0.000 0.711 192 G HN 0.589 nan 8.290 nan 0.000 0.511 193 F N 0.778 120.717 119.950 -0.018 0.000 2.509 193 F HA 1.000 5.528 4.527 0.001 0.000 0.334 193 F C 0.569 176.347 175.800 -0.037 0.000 1.060 193 F CA -0.253 57.726 58.000 -0.035 0.000 0.997 193 F CB 1.421 40.395 39.000 -0.045 0.000 1.271 193 F HN 1.659 nan 8.300 nan 0.000 0.488 194 S N 0.787 116.451 115.700 -0.059 0.000 2.706 194 S HA 0.562 5.032 4.470 0.001 0.000 0.270 194 S C -0.732 173.819 174.600 -0.081 0.000 1.163 194 S CA -0.137 58.031 58.200 -0.054 0.000 1.042 194 S CB 0.579 63.755 63.200 -0.040 0.000 1.079 194 S HN 2.351 nan 8.310 nan 0.000 0.474 195 V N 5.013 124.889 119.914 -0.063 0.000 2.540 195 V HA 0.437 4.557 4.120 0.001 0.000 0.297 195 V C -0.305 175.756 176.094 -0.055 0.000 1.024 195 V CA 0.195 62.452 62.300 -0.071 0.000 1.105 195 V CB 0.291 32.090 31.823 -0.040 0.000 0.938 195 V HN 0.720 nan 8.190 nan 0.000 0.482 196 L N 7.214 128.384 121.223 -0.087 0.000 2.313 196 L HA 0.390 4.730 4.340 0.001 0.000 0.273 196 L C 0.339 177.260 176.870 0.085 0.000 1.028 196 L CA -0.284 54.546 54.840 -0.017 0.000 0.871 196 L CB 1.357 43.376 42.059 -0.067 0.000 1.242 196 L HN 0.719 nan 8.230 nan 0.000 0.434 197 T N 0.895 115.507 114.554 0.096 0.000 2.851 197 T HA 0.010 4.360 4.350 0.001 0.000 0.298 197 T C 0.001 174.786 174.700 0.141 0.000 0.977 197 T CA -0.187 61.986 62.100 0.121 0.000 1.126 197 T CB 0.928 69.849 68.868 0.087 0.000 0.916 197 T HN 0.546 nan 8.240 nan 0.000 0.529 198 c N 5.163 123.840 118.600 0.129 0.000 2.250 198 c HA 0.423 4.993 4.570 0.001 0.000 0.380 198 c C 0.697 174.754 174.090 -0.055 0.000 1.075 198 c CA -0.665 55.668 56.329 0.008 0.000 1.577 198 c CB -2.269 40.128 42.510 -0.188 0.000 1.608 198 c HN 0.920 nan 8.230 nan 0.000 0.477 199 S N 2.724 118.406 115.700 -0.030 0.000 2.564 199 S HA 0.618 5.088 4.470 0.001 0.000 0.278 199 S C 0.099 174.550 174.600 -0.249 0.000 1.333 199 S CA -0.229 57.864 58.200 -0.179 0.000 1.048 199 S CB 1.033 64.181 63.200 -0.086 0.000 0.900 199 S HN 1.010 nan 8.310 nan 0.000 0.505 200 A N 2.862 125.408 122.820 -0.458 0.000 2.385 200 A HA 0.712 5.032 4.320 0.001 0.000 0.290 200 A C -1.158 176.379 177.584 -0.078 0.000 1.094 200 A CA -0.689 51.239 52.037 -0.182 0.000 0.729 200 A CB 0.455 19.404 19.000 -0.084 0.000 1.194 200 A HN 0.606 nan 8.150 nan 0.000 0.442 201 F N 1.476 121.628 119.950 0.337 0.000 2.444 201 F HA 0.600 5.127 4.527 0.001 0.000 0.342 201 F C 0.834 176.762 175.800 0.212 0.000 1.121 201 F CA -0.341 57.861 58.000 0.336 0.000 0.997 201 F CB 1.832 40.935 39.000 0.173 0.000 1.130 201 F HN 0.622 nan 8.300 nan 0.000 0.454 202 S N 2.766 118.606 115.700 0.233 0.000 3.312 202 S HA -0.091 4.379 4.470 0.001 0.000 0.667 202 S C -0.793 173.860 174.600 0.089 0.000 0.777 202 S CA 0.405 58.640 58.200 0.058 0.000 1.365 202 S CB -1.504 61.774 63.200 0.129 0.000 1.146 202 S HN 0.787 nan 8.310 nan 0.000 0.726 203 F N 0.345 120.338 119.950 0.072 0.000 2.779 203 F HA 0.872 5.400 4.527 0.001 0.000 0.316 203 F C -0.979 174.912 175.800 0.152 0.000 1.164 203 F CA -1.458 56.503 58.000 -0.066 0.000 0.924 203 F CB 1.200 39.860 39.000 -0.567 0.000 1.348 203 F HN 0.387 nan 8.300 nan 0.000 0.467 204 Y N 1.598 122.090 120.300 0.321 0.000 2.424 204 Y HA 0.515 5.065 4.550 0.001 0.000 0.323 204 Y C -3.003 172.934 175.900 0.062 0.000 1.174 204 Y CA -1.895 56.264 58.100 0.098 0.000 1.060 204 Y CB 2.667 40.684 38.460 -0.737 0.000 1.314 204 Y HN 0.519 nan 8.280 nan 0.000 0.439 205 P HA 0.225 nan 4.420 nan 0.000 0.277 205 P C -2.533 174.724 177.300 -0.071 0.000 1.271 205 P CA -1.456 61.218 63.100 -0.711 0.000 0.795 205 P CB 0.844 32.118 31.700 -0.710 0.000 1.101 206 P HA 0.051 nan 4.420 nan 0.000 0.247 206 P C 0.048 177.317 177.300 -0.051 0.000 1.225 206 P CA 0.565 63.646 63.100 -0.031 0.000 0.768 206 P CB -0.048 31.238 31.700 -0.690 0.000 1.020 207 E N 0.603 120.708 120.200 -0.158 0.000 2.383 207 E HA 0.279 4.630 4.350 0.001 0.000 0.257 207 E C -0.303 176.207 176.600 -0.150 0.000 1.079 207 E CA 0.481 56.776 56.400 -0.176 0.000 0.934 207 E CB -0.251 29.323 29.700 -0.210 0.000 0.978 207 E HN 0.162 nan 8.360 nan 0.000 0.462 208 L N 2.399 123.523 121.223 -0.164 0.000 2.472 208 L HA 0.367 4.707 4.340 0.001 0.000 0.260 208 L C -1.400 175.369 176.870 -0.168 0.000 0.963 208 L CA -0.392 54.327 54.840 -0.203 0.000 0.829 208 L CB 2.282 44.123 42.059 -0.363 0.000 1.348 208 L HN 0.178 nan 8.230 nan 0.000 0.408 209 Q N 4.748 124.453 119.800 -0.159 0.000 2.397 209 Q HA 0.522 4.862 4.340 0.001 0.000 0.260 209 Q C -0.881 175.031 176.000 -0.146 0.000 1.002 209 Q CA -0.376 55.349 55.803 -0.130 0.000 0.716 209 Q CB 1.983 30.659 28.738 -0.104 0.000 1.258 209 Q HN 0.537 nan 8.270 nan 0.000 0.477 210 L N 2.131 123.260 121.223 -0.157 0.000 2.276 210 L HA 0.831 5.171 4.340 0.001 0.000 0.286 210 L C 0.640 177.382 176.870 -0.213 0.000 1.061 210 L CA -0.351 54.356 54.840 -0.221 0.000 0.807 210 L CB 1.059 42.967 42.059 -0.252 0.000 1.177 210 L HN 0.712 nan 8.230 nan 0.000 0.429 211 R N 4.028 124.372 120.500 -0.258 0.000 2.532 211 R HA 0.618 4.959 4.340 0.001 0.000 0.297 211 R C -1.285 174.871 176.300 -0.240 0.000 0.984 211 R CA -0.569 55.435 56.100 -0.158 0.000 0.884 211 R CB 0.893 31.155 30.300 -0.064 0.000 1.182 211 R HN 0.387 nan 8.270 nan 0.000 0.442 212 F N 1.207 121.161 119.950 0.006 0.000 2.370 212 F HA 0.730 5.257 4.527 0.001 0.000 0.324 212 F C 0.687 176.523 175.800 0.060 0.000 1.116 212 F CA -0.775 57.243 58.000 0.031 0.000 1.123 212 F CB 1.588 40.596 39.000 0.013 0.000 1.238 212 F HN 0.302 nan 8.300 nan 0.000 0.536 213 L N 2.150 123.544 121.223 0.285 0.000 2.541 213 L HA 0.493 4.834 4.340 0.001 0.000 0.266 213 L C -0.112 176.881 176.870 0.205 0.000 0.966 213 L CA -0.823 54.133 54.840 0.193 0.000 0.871 213 L CB 1.582 43.703 42.059 0.103 0.000 1.232 213 L HN 0.748 nan 8.230 nan 0.000 0.408 214 R N 1.133 121.735 120.500 0.170 0.000 2.442 214 R HA 0.432 4.772 4.340 0.001 0.000 0.291 214 R C 0.825 177.081 176.300 -0.073 0.000 1.069 214 R CA 0.459 56.531 56.100 -0.046 0.000 1.022 214 R CB -0.666 29.563 30.300 -0.118 0.000 0.976 214 R HN 0.875 nan 8.270 nan 0.000 0.443 215 N N 0.681 119.303 118.700 -0.130 0.000 3.046 215 N HA 0.150 4.891 4.740 0.001 0.000 0.301 215 N C 1.815 177.307 175.510 -0.030 0.000 1.069 215 N CA 1.978 54.988 53.050 -0.067 0.000 0.855 215 N CB -1.196 37.238 38.487 -0.088 0.000 0.940 215 N HN 2.354 nan 8.380 nan 0.000 0.623 216 G N -2.368 106.429 108.800 -0.004 0.000 3.206 216 G HA2 0.128 4.088 3.960 0.001 0.000 0.217 216 G HA3 0.128 4.088 3.960 0.001 0.000 0.217 216 G C 1.134 176.040 174.900 0.010 0.000 1.350 216 G CA 1.429 46.531 45.100 0.003 0.000 0.836 216 G HN 2.086 nan 8.290 nan 0.000 0.548 217 L N 0.966 122.191 121.223 0.004 0.000 2.425 217 L HA 0.848 5.188 4.340 0.001 0.000 0.225 217 L C 1.776 178.667 176.870 0.035 0.000 1.222 217 L CA 0.967 55.815 54.840 0.013 0.000 0.832 217 L CB -1.041 41.021 42.059 0.004 0.000 1.238 217 L HN 2.310 nan 8.230 nan 0.000 0.533 218 A N -1.558 121.287 122.820 0.042 0.000 2.296 218 A HA 0.823 5.144 4.320 0.001 0.000 0.276 218 A C 1.193 178.837 177.584 0.100 0.000 1.356 218 A CA 0.782 52.859 52.037 0.065 0.000 0.825 218 A CB 0.339 19.369 19.000 0.051 0.000 1.308 218 A HN 2.696 nan 8.150 nan 0.000 0.515 219 A N -3.215 119.676 122.820 0.119 0.000 2.018 219 A HA 0.547 4.867 4.320 0.001 0.000 0.165 219 A C 1.220 178.865 177.584 0.101 0.000 1.969 219 A CA 1.106 53.224 52.037 0.135 0.000 1.528 219 A CB -0.621 18.511 19.000 0.219 0.000 1.630 219 A HN 2.834 nan 8.150 nan 0.000 0.325 220 G N -0.029 108.845 108.800 0.123 0.000 2.722 220 G HA2 0.186 4.147 3.960 0.001 0.000 0.686 220 G HA3 0.186 4.147 3.960 0.001 0.000 0.686 220 G C -0.209 174.805 174.900 0.190 0.000 1.282 220 G CA -0.329 44.836 45.100 0.109 0.000 0.817 220 G HN 1.168 nan 8.290 nan 0.000 0.605 221 T N 1.869 116.529 114.554 0.178 0.000 2.946 221 T HA 0.458 4.809 4.350 0.001 0.000 0.311 221 T C 1.791 176.614 174.700 0.205 0.000 1.063 221 T CA 0.865 63.121 62.100 0.260 0.000 1.139 221 T CB 1.244 70.186 68.868 0.122 0.000 0.994 221 T HN 1.507 nan 8.240 nan 0.000 0.547 222 G N 1.005 109.989 108.800 0.307 0.000 3.107 222 G HA2 0.453 4.414 3.960 0.001 0.000 0.155 222 G HA3 0.453 4.414 3.960 0.001 0.000 0.155 222 G C 0.118 175.053 174.900 0.057 0.000 1.875 222 G CA 0.103 45.217 45.100 0.023 0.000 1.004 222 G HN 0.982 nan 8.290 nan 0.000 0.480 223 Q N -0.115 119.716 119.800 0.052 0.000 2.456 223 Q HA 0.631 4.972 4.340 0.001 0.000 0.252 223 Q C 0.370 176.414 176.000 0.073 0.000 1.042 223 Q CA -0.182 55.650 55.803 0.048 0.000 0.766 223 Q CB 0.657 29.406 28.738 0.018 0.000 1.196 223 Q HN 1.068 nan 8.270 nan 0.000 0.504 224 G N 0.563 109.407 108.800 0.075 0.000 2.583 224 G HA2 0.487 4.448 3.960 0.001 0.000 0.275 224 G HA3 0.487 4.448 3.960 0.001 0.000 0.275 224 G C -0.421 174.531 174.900 0.086 0.000 1.342 224 G CA 0.517 45.660 45.100 0.072 0.000 1.030 224 G HN 0.746 nan 8.290 nan 0.000 0.520 225 D N -2.222 118.247 120.400 0.114 0.000 2.555 225 D HA 0.228 4.869 4.640 0.001 0.000 0.209 225 D C -1.295 175.135 176.300 0.217 0.000 1.043 225 D CA -0.428 53.665 54.000 0.156 0.000 0.836 225 D CB 0.390 41.238 40.800 0.080 0.000 3.236 225 D HN 0.409 nan 8.370 nan 0.000 0.467 226 F N 0.989 120.967 119.950 0.048 0.000 2.588 226 F HA 0.957 5.484 4.527 0.000 0.000 0.314 226 F C -0.229 175.655 175.800 0.140 0.000 1.069 226 F CA -0.463 57.591 58.000 0.090 0.000 0.931 226 F CB 2.326 41.395 39.000 0.115 0.000 1.260 226 F HN 0.400 nan 8.300 nan 0.000 0.465 227 G N 2.024 110.826 108.800 0.004 0.000 2.703 227 G HA2 0.622 4.582 3.960 0.001 0.000 0.294 227 G HA3 0.622 4.582 3.960 0.001 0.000 0.294 227 G C -3.637 171.351 174.900 0.147 0.000 1.451 227 G CA -1.644 43.412 45.100 -0.073 0.000 0.869 227 G HN 0.499 nan 8.290 nan 0.000 0.516 228 P HA 0.377 nan 4.420 nan 0.000 0.297 228 P C -0.661 176.551 177.300 -0.147 0.000 1.307 228 P CA -0.872 62.117 63.100 -0.184 0.000 0.773 228 P CB 1.285 32.799 31.700 -0.310 0.000 1.265 229 N N -1.408 117.168 118.700 -0.207 0.000 2.292 229 N HA 0.142 4.883 4.740 0.001 0.000 0.303 229 N C 0.774 176.227 175.510 -0.095 0.000 1.140 229 N CA -0.459 52.523 53.050 -0.114 0.000 0.788 229 N CB 1.408 39.847 38.487 -0.080 0.000 1.361 229 N HN 0.294 nan 8.380 nan 0.000 0.489 230 S N -0.194 115.470 115.700 -0.060 0.000 2.488 230 S HA -0.206 4.265 4.470 0.001 0.000 0.246 230 S C 0.928 175.503 174.600 -0.042 0.000 0.992 230 S CA 1.311 59.483 58.200 -0.047 0.000 0.963 230 S CB -0.415 62.760 63.200 -0.042 0.000 0.754 230 S HN 0.728 nan 8.310 nan 0.000 0.519 231 D N 0.224 120.603 120.400 -0.034 0.000 2.349 231 D HA 0.267 4.908 4.640 0.001 0.000 0.215 231 D C 1.440 177.742 176.300 0.003 0.000 1.016 231 D CA 0.642 54.630 54.000 -0.021 0.000 0.870 231 D CB -0.648 40.160 40.800 0.013 0.000 0.917 231 D HN 0.491 nan 8.370 nan 0.000 0.524 232 G N 0.157 108.938 108.800 -0.030 0.000 2.213 232 G HA2 -0.274 3.687 3.960 0.001 0.000 0.236 232 G HA3 -0.274 3.687 3.960 0.001 0.000 0.236 232 G C 0.391 175.182 174.900 -0.180 0.000 0.991 232 G CA 0.313 45.379 45.100 -0.056 0.000 0.629 232 G HN 0.875 nan 8.290 nan 0.000 0.517 233 S N 0.382 116.075 115.700 -0.011 0.000 2.548 233 S HA 0.727 5.197 4.470 0.001 0.000 0.277 233 S C 0.102 174.509 174.600 -0.322 0.000 1.315 233 S CA -0.546 57.625 58.200 -0.048 0.000 1.050 233 S CB 1.015 64.280 63.200 0.109 0.000 0.918 233 S HN 0.374 nan 8.310 nan 0.000 0.497 234 F N 1.294 121.053 119.950 -0.319 0.000 2.411 234 F HA 0.574 5.102 4.527 0.001 0.000 0.324 234 F C 0.681 175.768 175.800 -1.188 0.000 1.086 234 F CA -0.410 57.265 58.000 -0.542 0.000 1.028 234 F CB 1.174 39.995 39.000 -0.297 0.000 1.284 234 F HN 0.887 nan 8.300 nan 0.000 0.501 235 H N 0.196 118.963 119.070 -0.505 0.000 3.029 235 H HA 0.724 5.280 4.556 0.001 0.000 0.358 235 H C -1.831 173.618 175.328 0.202 0.000 1.129 235 H CA -0.652 55.274 56.048 -0.203 0.000 1.230 235 H CB 1.424 31.118 29.762 -0.113 0.000 1.827 235 H HN 0.829 nan 8.280 nan 0.000 0.530 236 A N 2.903 125.501 122.820 -0.369 0.000 2.587 236 A HA 0.731 5.052 4.320 0.001 0.000 0.293 236 A C -1.106 176.239 177.584 -0.397 0.000 1.087 236 A CA -0.173 51.737 52.037 -0.211 0.000 0.692 236 A CB 1.442 20.527 19.000 0.141 0.000 1.291 236 A HN 1.123 nan 8.150 nan 0.000 0.407 237 S N -0.172 115.407 115.700 -0.202 0.000 2.569 237 S HA 0.876 5.347 4.470 0.001 0.000 0.280 237 S C -0.691 173.898 174.600 -0.019 0.000 1.111 237 S CA -0.340 57.782 58.200 -0.130 0.000 0.887 237 S CB 1.777 64.923 63.200 -0.091 0.000 1.095 237 S HN 1.765 nan 8.310 nan 0.000 0.476 238 S N 0.701 116.423 115.700 0.036 0.000 2.572 238 S HA 0.728 5.198 4.470 0.001 0.000 0.274 238 S C -1.310 173.475 174.600 0.308 0.000 1.150 238 S CA -0.477 57.819 58.200 0.161 0.000 0.944 238 S CB 1.424 64.726 63.200 0.169 0.000 1.071 238 S HN 0.808 nan 8.310 nan 0.000 0.479 239 S N 3.133 118.944 115.700 0.184 0.000 2.482 239 S HA 0.784 5.255 4.470 0.001 0.000 0.303 239 S C -1.427 173.058 174.600 -0.192 0.000 1.091 239 S CA -0.568 57.661 58.200 0.050 0.000 1.057 239 S CB 1.452 64.658 63.200 0.010 0.000 1.031 239 S HN 0.665 nan 8.310 nan 0.000 0.485 240 L N 3.235 124.211 121.223 -0.410 0.000 2.555 240 L HA 0.392 4.733 4.340 0.001 0.000 0.264 240 L C -0.441 176.160 176.870 -0.449 0.000 0.972 240 L CA -0.062 54.405 54.840 -0.621 0.000 0.876 240 L CB 1.383 42.624 42.059 -1.363 0.000 1.216 240 L HN 0.710 nan 8.230 nan 0.000 0.415 241 T N 2.952 117.327 114.554 -0.299 0.000 2.853 241 T HA 0.457 4.807 4.350 0.001 0.000 0.298 241 T C 0.157 174.702 174.700 -0.259 0.000 0.978 241 T CA -0.239 61.730 62.100 -0.219 0.000 1.152 241 T CB 0.530 69.315 68.868 -0.139 0.000 0.914 241 T HN 0.558 nan 8.240 nan 0.000 0.539 242 V N -1.620 118.151 119.914 -0.237 0.000 2.555 242 V HA 0.905 5.025 4.120 0.001 0.000 0.302 242 V C 0.141 176.190 176.094 -0.074 0.000 1.038 242 V CA -1.635 60.523 62.300 -0.237 0.000 0.887 242 V CB 0.684 32.276 31.823 -0.385 0.000 0.991 242 V HN 1.035 nan 8.190 nan 0.000 0.434 243 K N 2.281 122.685 120.400 0.007 0.000 2.430 243 K HA 0.393 4.713 4.320 0.001 0.000 0.280 243 K C 0.410 177.036 176.600 0.043 0.000 1.063 243 K CA 0.577 56.885 56.287 0.035 0.000 1.071 243 K CB -0.625 31.912 32.500 0.062 0.000 0.899 243 K HN 1.003 nan 8.250 nan 0.000 0.473 244 S N 1.346 117.056 115.700 0.016 0.000 2.533 244 S HA 0.509 4.979 4.470 0.001 0.000 0.282 244 S C 1.425 176.039 174.600 0.024 0.000 1.304 244 S CA 0.676 58.884 58.200 0.014 0.000 1.063 244 S CB 0.727 63.931 63.200 0.007 0.000 0.881 244 S HN 1.838 nan 8.310 nan 0.000 0.493 245 G N 2.163 110.978 108.800 0.024 0.000 2.135 245 G HA2 -0.159 3.801 3.960 0.001 0.000 0.183 245 G HA3 -0.159 3.801 3.960 0.001 0.000 0.183 245 G C -0.033 174.887 174.900 0.033 0.000 1.004 245 G CA 0.221 45.342 45.100 0.035 0.000 0.677 245 G HN 0.723 nan 8.290 nan 0.000 0.512 246 D N -1.281 119.133 120.400 0.024 0.000 2.249 246 D HA 0.175 4.815 4.640 0.001 0.000 0.371 246 D C 1.758 178.058 176.300 -0.001 0.000 1.055 246 D CA 0.938 54.946 54.000 0.013 0.000 0.897 246 D CB 0.157 40.974 40.800 0.029 0.000 1.466 246 D HN 0.089 nan 8.370 nan 0.000 0.516 247 E N 0.145 120.329 120.200 -0.027 0.000 2.196 247 E HA -0.256 4.094 4.350 0.001 0.000 0.222 247 E C 0.585 177.126 176.600 -0.099 0.000 1.072 247 E CA 1.870 58.214 56.400 -0.094 0.000 0.902 247 E CB -0.824 28.555 29.700 -0.535 0.000 0.780 247 E HN 0.615 nan 8.360 nan 0.000 0.467 248 H N -2.133 117.011 119.070 0.124 0.000 2.770 248 H HA 0.303 4.860 4.556 0.001 0.000 0.315 248 H C 1.516 176.849 175.328 0.008 0.000 1.127 248 H CA 0.606 56.699 56.048 0.076 0.000 1.155 248 H CB -0.744 29.050 29.762 0.054 0.000 1.397 248 H HN 0.505 nan 8.280 nan 0.000 0.538 249 H N -0.585 118.460 119.070 -0.043 0.000 2.460 249 H HA 0.166 4.723 4.556 0.001 0.000 0.297 249 H C 0.448 175.681 175.328 -0.158 0.000 1.023 249 H CA -0.091 55.852 56.048 -0.174 0.000 1.321 249 H CB -0.314 29.222 29.762 -0.377 0.000 1.455 249 H HN 0.293 nan 8.280 nan 0.000 0.539 250 Y N -0.232 120.088 120.300 0.034 0.000 2.279 250 Y HA 0.393 4.943 4.550 0.000 0.000 0.350 250 Y C 1.089 177.040 175.900 0.085 0.000 1.288 250 Y CA 0.367 58.504 58.100 0.062 0.000 1.547 250 Y CB 0.523 39.020 38.460 0.062 0.000 1.381 250 Y HN 0.818 nan 8.280 nan 0.000 0.630 251 C N -0.685 118.789 119.300 0.290 0.000 3.275 251 C HA 0.537 4.998 4.460 0.001 0.000 0.345 251 C C -0.962 174.109 174.990 0.135 0.000 1.257 251 C CA -1.575 57.557 59.018 0.190 0.000 1.203 251 C CB 0.730 28.542 27.740 0.121 0.000 1.492 251 C HN 1.121 nan 8.230 nan 0.000 0.484 252 c N 4.197 122.819 118.600 0.036 0.000 2.350 252 c HA 0.821 5.391 4.570 0.001 0.000 0.348 252 c C -0.189 173.828 174.090 -0.121 0.000 1.260 252 c CA -0.320 55.922 56.329 -0.145 0.000 1.966 252 c CB -0.300 42.064 42.510 -0.244 0.000 2.380 252 c HN 0.726 nan 8.230 nan 0.000 0.535 253 I N 5.655 126.124 120.570 -0.169 0.000 2.603 253 I HA 0.652 4.823 4.170 0.001 0.000 0.300 253 I C -0.015 176.009 176.117 -0.156 0.000 1.017 253 I CA -0.549 60.681 61.300 -0.117 0.000 1.098 253 I CB 1.267 39.221 38.000 -0.077 0.000 1.279 253 I HN 0.405 nan 8.210 nan 0.000 0.437 254 V N 3.868 123.712 119.914 -0.117 0.000 2.888 254 V HA 0.767 4.887 4.120 0.001 0.000 0.309 254 V C -0.536 175.503 176.094 -0.092 0.000 1.114 254 V CA -0.114 62.108 62.300 -0.129 0.000 0.940 254 V CB 1.956 33.693 31.823 -0.143 0.000 1.021 254 V HN 0.961 nan 8.190 nan 0.000 0.426 255 Q N 3.404 123.145 119.800 -0.099 0.000 2.397 255 Q HA 0.628 4.968 4.340 0.001 0.000 0.260 255 Q C -1.391 174.568 176.000 -0.069 0.000 1.002 255 Q CA -0.525 55.233 55.803 -0.074 0.000 0.716 255 Q CB 1.383 30.074 28.738 -0.078 0.000 1.258 255 Q HN 1.169 nan 8.270 nan 0.000 0.477 256 H N 0.965 119.937 119.070 -0.163 0.000 2.670 256 H HA 0.786 5.343 4.556 0.000 0.000 0.361 256 H C 0.707 175.962 175.328 -0.122 0.000 1.169 256 H CA 0.105 56.040 56.048 -0.188 0.000 1.198 256 H CB 2.348 31.974 29.762 -0.227 0.000 1.700 256 H HN 0.638 nan 8.280 nan 0.000 0.542 257 A N 2.024 124.383 122.820 -0.768 0.000 2.310 257 A HA 0.221 4.541 4.320 0.001 0.000 0.230 257 A C 1.348 178.765 177.584 -0.280 0.000 1.294 257 A CA 0.729 52.494 52.037 -0.454 0.000 0.898 257 A CB -0.950 17.782 19.000 -0.447 0.000 0.917 257 A HN 0.785 nan 8.150 nan 0.000 0.491 258 G N -0.966 107.769 108.800 -0.108 0.000 3.274 258 G HA2 0.433 4.393 3.960 0.001 0.000 0.250 258 G HA3 0.433 4.393 3.960 0.001 0.000 0.250 258 G C 0.201 175.148 174.900 0.077 0.000 1.024 258 G CA -0.153 44.989 45.100 0.070 0.000 0.840 258 G HN 0.338 nan 8.290 nan 0.000 0.522 259 L N -0.002 121.252 121.223 0.052 0.000 2.334 259 L HA 0.653 4.993 4.340 0.001 0.000 0.270 259 L C 1.550 178.425 176.870 0.007 0.000 1.018 259 L CA -0.997 53.864 54.840 0.035 0.000 0.811 259 L CB 1.909 43.988 42.059 0.033 0.000 1.271 259 L HN -0.046 nan 8.230 nan 0.000 0.443 260 A N 0.663 123.488 122.820 0.008 0.000 2.168 260 A HA 0.061 4.381 4.320 0.001 0.000 0.215 260 A C 0.574 178.154 177.584 -0.008 0.000 1.152 260 A CA 1.089 53.126 52.037 -0.000 0.000 0.716 260 A CB -0.114 18.890 19.000 0.005 0.000 0.794 260 A HN 0.713 nan 8.150 nan 0.000 0.465 261 Q N -1.741 118.054 119.800 -0.008 0.000 2.479 261 Q HA 0.397 4.737 4.340 0.001 0.000 0.276 261 Q C -3.115 172.875 176.000 -0.017 0.000 0.989 261 Q CA -1.594 54.201 55.803 -0.014 0.000 0.864 261 Q CB 1.608 30.341 28.738 -0.008 0.000 1.444 261 Q HN -0.076 nan 8.270 nan 0.000 0.388 262 P HA -0.037 nan 4.420 nan 0.000 0.250 262 P C -1.031 176.254 177.300 -0.025 0.000 1.161 262 P CA 0.095 63.176 63.100 -0.032 0.000 0.863 262 P CB -0.053 31.626 31.700 -0.034 0.000 0.827 263 L N 4.746 125.954 121.223 -0.025 0.000 2.399 263 L HA 0.370 4.710 4.340 0.001 0.000 0.266 263 L C 0.234 177.089 176.870 -0.025 0.000 1.114 263 L CA -0.185 54.644 54.840 -0.017 0.000 0.804 263 L CB 0.724 42.778 42.059 -0.009 0.000 1.146 263 L HN 0.226 nan 8.230 nan 0.000 0.451 264 R N 3.390 123.882 120.500 -0.013 0.000 2.393 264 R HA 0.664 5.004 4.340 0.001 0.000 0.310 264 R C -1.261 175.038 176.300 -0.002 0.000 0.968 264 R CA -0.924 55.170 56.100 -0.011 0.000 0.867 264 R CB 1.642 31.943 30.300 0.001 0.000 1.124 264 R HN 0.489 nan 8.270 nan 0.000 0.450 265 V N 2.415 122.325 119.914 -0.006 0.000 2.667 265 V HA 0.354 4.474 4.120 0.001 0.000 0.308 265 V C -0.027 176.087 176.094 0.034 0.000 1.048 265 V CA -0.912 61.393 62.300 0.009 0.000 0.928 265 V CB 1.957 33.773 31.823 -0.011 0.000 1.004 265 V HN 0.659 nan 8.190 nan 0.000 0.444 266 E N 1.822 122.051 120.200 0.049 0.000 2.281 266 E HA 0.764 5.115 4.350 0.001 0.000 0.262 266 E C -0.017 176.634 176.600 0.085 0.000 0.933 266 E CA -0.485 55.958 56.400 0.071 0.000 0.809 266 E CB 1.879 31.615 29.700 0.060 0.000 1.242 266 E HN 0.616 nan 8.360 nan 0.000 0.418 267 L N 0.000 121.290 121.223 0.112 0.000 2.949 267 L HA 0.000 4.340 4.340 0.001 0.000 0.249 267 L CA 0.000 54.914 54.840 0.123 0.000 0.813 267 L CB 0.000 42.161 42.059 0.170 0.000 0.961 267 L HN 0.000 nan 8.230 nan 0.000 0.502