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 1uzh_1_E DATA FIRST_RESID 7 DATA SEQUENCE TKAGAGFKAG VKDYRLTYYT PDYVVRDTDI LAAFRMTPQP GVPPEECGAA DATA SEQUENCE VAAESSTGTW TTVWTDGLTS LDRYKGRCYD IEPVPGEDNQ YIAYVAYXID DATA SEQUENCE LFEEGSVTNM FTSIVGNVFG FKALRALRLE DLRIPPAYVK TFVGXPHGIQ DATA SEQUENCE VERDKLNKYG RGLLGCTIKP KLGLSAKNYG RAVYECLRGG LDFTXDDENV DATA SEQUENCE NSQPFMRWRD RFLFVAEAIY KAQAETGEVK GHYLNATAGT CEEMMKRAVX DATA SEQUENCE AKELGVPIIM HDYLTGGFTA NTSLAIYCRD NGLLLHIHRA MHAVIDRQRN DATA SEQUENCE HGIHFRVLAK ALRMSGGDHL HSGTVVGKLE GEREVTLGFV DLMRDDYVEK DATA SEQUENCE DRSRGIYFTQ DWXSMPGVMP VASGGIHVWH MPALVEIFGD DACLQFGGGT DATA SEQUENCE LGHPWGNAPG AAANRVALEA CTQARNEGRD LAREGGDVIR SAcKWSPELA DATA SEQUENCE AAcEVWKEIK FEFDTIDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.700 174.700 0.000 0.000 1.109 7 T CA 0.000 62.100 62.100 0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 8 K N 2.047 122.447 120.400 -0.000 0.000 2.440 8 K HA 0.628 4.948 4.320 -0.001 0.000 0.270 8 K C 0.585 177.186 176.600 0.001 0.000 0.980 8 K CA 0.491 56.778 56.287 -0.001 0.000 0.953 8 K CB 0.484 32.983 32.500 -0.002 0.000 0.925 8 K HN 0.465 nan 8.250 nan 0.000 0.497 9 A N 2.841 125.662 122.820 0.001 0.000 2.492 9 A HA 0.312 4.631 4.320 -0.001 0.000 0.254 9 A C 0.583 178.170 177.584 0.005 0.000 1.091 9 A CA 0.186 52.225 52.037 0.004 0.000 0.768 9 A CB 0.119 19.121 19.000 0.004 0.000 1.028 9 A HN 0.859 nan 8.150 nan 0.000 0.498 10 G N 0.825 109.631 108.800 0.009 0.000 2.525 10 G HA2 0.517 4.476 3.960 -0.001 0.000 0.276 10 G HA3 0.517 4.476 3.960 -0.001 0.000 0.276 10 G C 0.569 175.478 174.900 0.015 0.000 1.388 10 G CA -0.037 45.069 45.100 0.010 0.000 1.050 10 G HN 1.603 nan 8.290 nan 0.000 0.520 11 A N -0.812 122.018 122.820 0.017 0.000 2.524 11 A HA 0.566 4.885 4.320 -0.001 0.000 0.250 11 A C 0.819 178.430 177.584 0.045 0.000 1.078 11 A CA 0.623 52.675 52.037 0.024 0.000 0.761 11 A CB -0.296 18.716 19.000 0.020 0.000 1.012 11 A HN 1.323 nan 8.150 nan 0.000 0.500 12 G N 0.451 109.283 108.800 0.055 0.000 3.108 12 G HA2 0.539 4.498 3.960 -0.001 0.000 0.268 12 G HA3 0.539 4.498 3.960 -0.001 0.000 0.268 12 G C -0.781 174.215 174.900 0.160 0.000 1.361 12 G CA -0.702 44.455 45.100 0.096 0.000 1.047 12 G HN 0.728 nan 8.290 nan 0.000 0.540 13 F N 1.117 121.088 119.950 0.036 0.000 2.445 13 F HA 0.559 5.085 4.527 -0.001 0.000 0.359 13 F C 0.305 176.120 175.800 0.025 0.000 1.101 13 F CA -0.980 57.051 58.000 0.052 0.000 1.177 13 F CB 0.975 40.034 39.000 0.098 0.000 1.110 13 F HN 0.201 nan 8.300 nan 0.000 0.522 14 K N 6.267 126.418 120.400 -0.416 0.000 2.483 14 K HA 0.660 4.979 4.320 -0.001 0.000 0.256 14 K C -0.879 175.312 176.600 -0.682 0.000 0.961 14 K CA -0.717 55.242 56.287 -0.547 0.000 0.873 14 K CB 1.147 33.513 32.500 -0.222 0.000 1.107 14 K HN 0.811 nan 8.250 nan 0.000 0.432 15 A N 2.631 124.913 122.820 -0.897 0.000 2.445 15 A HA 0.615 4.934 4.320 -0.001 0.000 0.242 15 A C 0.447 177.899 177.584 -0.220 0.000 1.075 15 A CA 0.872 52.622 52.037 -0.479 0.000 0.777 15 A CB 0.093 18.907 19.000 -0.310 0.000 1.013 15 A HN 1.021 nan 8.150 nan 0.000 0.493 16 G N -0.852 107.867 108.800 -0.135 0.000 2.357 16 G HA2 0.330 4.290 3.960 -0.001 0.000 0.643 16 G HA3 0.330 4.290 3.960 -0.001 0.000 0.643 16 G C -0.958 173.870 174.900 -0.119 0.000 1.358 16 G CA -0.443 44.594 45.100 -0.104 0.000 0.986 16 G HN 1.395 nan 8.290 nan 0.000 0.620 17 V N 1.657 121.526 119.914 -0.075 0.000 2.498 17 V HA 0.626 4.746 4.120 -0.001 0.000 0.279 17 V C 0.738 176.795 176.094 -0.061 0.000 1.048 17 V CA 0.618 62.877 62.300 -0.069 0.000 0.967 17 V CB 1.101 32.953 31.823 0.048 0.000 0.988 17 V HN 1.050 nan 8.190 nan 0.000 0.473 18 K N 2.068 122.412 120.400 -0.092 0.000 2.409 18 K HA 0.625 4.944 4.320 -0.001 0.000 0.252 18 K C -1.370 175.170 176.600 -0.100 0.000 1.036 18 K CA -1.090 55.156 56.287 -0.068 0.000 0.871 18 K CB 1.605 34.076 32.500 -0.049 0.000 1.374 18 K HN 0.318 nan 8.250 nan 0.000 0.459 19 D N 0.834 121.208 120.400 -0.043 0.000 2.424 19 D HA 0.050 4.689 4.640 -0.001 0.000 0.244 19 D C 0.574 176.890 176.300 0.028 0.000 1.134 19 D CA 0.125 54.118 54.000 -0.012 0.000 0.881 19 D CB 0.238 41.060 40.800 0.037 0.000 1.191 19 D HN 0.441 nan 8.370 nan 0.000 0.445 20 Y N 1.424 121.779 120.300 0.090 0.000 2.207 20 Y HA -0.224 4.325 4.550 -0.001 0.000 0.287 20 Y C 2.406 178.428 175.900 0.204 0.000 1.156 20 Y CA 1.313 59.507 58.100 0.157 0.000 1.182 20 Y CB -0.258 38.227 38.460 0.042 0.000 0.979 20 Y HN 0.465 nan 8.280 nan 0.000 0.521 21 R N 0.459 121.122 120.500 0.272 0.000 2.159 21 R HA -0.151 4.189 4.340 -0.001 0.000 0.237 21 R C 1.727 178.143 176.300 0.193 0.000 1.131 21 R CA 1.686 57.920 56.100 0.224 0.000 0.982 21 R CB -1.124 29.246 30.300 0.116 0.000 0.868 21 R HN 0.355 nan 8.270 nan 0.000 0.453 22 L N 0.767 122.068 121.223 0.130 0.000 2.191 22 L HA -0.097 4.243 4.340 -0.001 0.000 0.212 22 L C 1.471 178.347 176.870 0.010 0.000 1.103 22 L CA 1.515 56.394 54.840 0.065 0.000 0.769 22 L CB -0.207 41.874 42.059 0.036 0.000 0.908 22 L HN 0.351 nan 8.230 nan 0.000 0.438 23 T N -3.322 111.226 114.554 -0.009 0.000 2.987 23 T HA 0.060 4.410 4.350 -0.001 0.000 0.248 23 T C 0.910 175.384 174.700 -0.376 0.000 0.997 23 T CA 0.199 62.142 62.100 -0.262 0.000 1.013 23 T CB 0.209 68.800 68.868 -0.461 0.000 1.077 23 T HN 0.121 nan 8.240 nan 0.000 0.483 24 Y N -0.356 119.985 120.300 0.068 0.000 2.481 24 Y HA 0.428 4.978 4.550 -0.001 0.000 0.247 24 Y C -0.057 175.894 175.900 0.085 0.000 1.151 24 Y CA -1.232 56.894 58.100 0.042 0.000 1.238 24 Y CB 0.518 39.002 38.460 0.039 0.000 1.179 24 Y HN 0.170 nan 8.280 nan 0.000 0.524 25 Y N 2.233 122.585 120.300 0.087 0.000 2.385 25 Y HA 0.439 4.989 4.550 -0.001 0.000 0.341 25 Y C -0.049 175.873 175.900 0.036 0.000 0.965 25 Y CA -1.398 56.733 58.100 0.051 0.000 1.180 25 Y CB 0.762 39.245 38.460 0.037 0.000 1.139 25 Y HN 0.037 nan 8.280 nan 0.000 0.502 26 T N 5.639 119.995 114.554 -0.329 0.000 3.317 26 T HA 0.274 4.624 4.350 -0.001 0.000 0.361 26 T C -2.369 172.178 174.700 -0.256 0.000 1.499 26 T CA -1.772 60.173 62.100 -0.259 0.000 1.529 26 T CB 1.064 69.866 68.868 -0.110 0.000 0.997 26 T HN 0.468 nan 8.240 nan 0.000 0.624 27 P HA 0.045 nan 4.420 nan 0.000 0.230 27 P C 0.230 177.496 177.300 -0.056 0.000 1.158 27 P CA 0.713 63.638 63.100 -0.292 0.000 0.769 27 P CB 0.252 31.734 31.700 -0.364 0.000 0.807 28 D N -1.943 118.433 120.400 -0.041 0.000 2.349 28 D HA -0.004 4.636 4.640 -0.001 0.000 0.214 28 D C 0.426 176.749 176.300 0.038 0.000 1.063 28 D CA -0.315 53.686 54.000 0.001 0.000 0.847 28 D CB -0.471 40.321 40.800 -0.015 0.000 0.933 28 D HN 0.183 nan 8.370 nan 0.000 0.513 29 Y N 2.087 122.354 120.300 -0.054 0.000 2.632 29 Y HA 0.077 4.626 4.550 -0.001 0.000 0.329 29 Y C -0.120 175.721 175.900 -0.099 0.000 1.174 29 Y CA -0.229 57.829 58.100 -0.070 0.000 1.469 29 Y CB 0.535 38.959 38.460 -0.062 0.000 1.242 29 Y HN -0.331 nan 8.280 nan 0.000 0.540 30 V N 8.788 128.275 119.914 -0.712 0.000 2.368 30 V HA 0.182 4.302 4.120 -0.001 0.000 0.266 30 V C -0.110 175.334 176.094 -1.083 0.000 1.045 30 V CA -0.724 61.183 62.300 -0.655 0.000 0.899 30 V CB 0.537 32.135 31.823 -0.374 0.000 1.006 30 V HN 0.738 nan 8.190 nan 0.000 0.470 31 V N 4.503 123.919 119.914 -0.830 0.000 2.740 31 V HA 0.388 4.508 4.120 -0.001 0.000 0.303 31 V C 0.404 176.268 176.094 -0.383 0.000 1.054 31 V CA -0.408 61.500 62.300 -0.654 0.000 1.106 31 V CB 0.261 31.776 31.823 -0.514 0.000 0.957 31 V HN 0.851 nan 8.190 nan 0.000 0.486 32 R N 2.856 123.226 120.500 -0.216 0.000 2.500 32 R HA 0.363 4.702 4.340 -0.001 0.000 0.277 32 R C 0.359 176.612 176.300 -0.080 0.000 1.026 32 R CA -0.566 55.464 56.100 -0.118 0.000 1.058 32 R CB 0.772 31.049 30.300 -0.038 0.000 1.078 32 R HN 0.774 nan 8.270 nan 0.000 0.509 33 D N 0.384 120.748 120.400 -0.060 0.000 2.350 33 D HA -0.102 4.537 4.640 -0.001 0.000 0.216 33 D C 1.387 177.672 176.300 -0.024 0.000 0.968 33 D CA 1.405 55.380 54.000 -0.042 0.000 0.894 33 D CB 0.112 40.896 40.800 -0.027 0.000 0.909 33 D HN 0.637 nan 8.370 nan 0.000 0.520 34 T N -2.493 112.057 114.554 -0.007 0.000 3.086 34 T HA 0.028 4.378 4.350 -0.001 0.000 0.250 34 T C 0.490 175.201 174.700 0.019 0.000 1.074 34 T CA -0.486 61.624 62.100 0.016 0.000 0.988 34 T CB 0.282 69.172 68.868 0.037 0.000 0.988 34 T HN -0.223 nan 8.240 nan 0.000 0.530 35 D N 1.733 122.140 120.400 0.012 0.000 2.414 35 D HA 0.314 4.954 4.640 -0.001 0.000 0.242 35 D C -0.157 176.137 176.300 -0.010 0.000 1.129 35 D CA -0.385 53.642 54.000 0.045 0.000 0.885 35 D CB 0.690 41.523 40.800 0.056 0.000 1.198 35 D HN 0.193 nan 8.370 nan 0.000 0.437 36 I N 2.085 122.676 120.570 0.035 0.000 2.395 36 I HA 0.131 4.301 4.170 -0.001 0.000 0.289 36 I C 0.099 176.257 176.117 0.069 0.000 1.023 36 I CA -0.119 61.137 61.300 -0.073 0.000 1.350 36 I CB 0.531 38.352 38.000 -0.299 0.000 1.409 36 I HN 0.056 nan 8.210 nan 0.000 0.507 37 L N 6.112 127.245 121.223 -0.150 0.000 2.334 37 L HA 0.863 5.202 4.340 -0.001 0.000 0.276 37 L C -0.057 176.718 176.870 -0.160 0.000 1.014 37 L CA -0.776 53.973 54.840 -0.152 0.000 0.815 37 L CB 1.560 43.289 42.059 -0.549 0.000 1.268 37 L HN 0.659 nan 8.230 nan 0.000 0.428 38 A N 2.072 125.000 122.820 0.179 0.000 2.365 38 A HA 0.875 5.194 4.320 -0.001 0.000 0.318 38 A C -0.612 177.068 177.584 0.159 0.000 1.091 38 A CA -0.553 51.539 52.037 0.092 0.000 0.763 38 A CB 1.693 20.681 19.000 -0.020 0.000 1.248 38 A HN 0.753 nan 8.150 nan 0.000 0.442 39 A N 1.789 124.577 122.820 -0.053 0.000 2.277 39 A HA 0.699 5.019 4.320 -0.001 0.000 0.318 39 A C -1.142 176.102 177.584 -0.568 0.000 1.339 39 A CA -0.287 51.488 52.037 -0.438 0.000 0.875 39 A CB -0.246 18.331 19.000 -0.705 0.000 1.158 39 A HN 0.607 nan 8.150 nan 0.000 0.514 40 F N 1.619 121.383 119.950 -0.311 0.000 2.415 40 F HA 0.426 4.952 4.527 -0.001 0.000 0.348 40 F C 1.034 176.692 175.800 -0.237 0.000 1.119 40 F CA -0.319 57.533 58.000 -0.247 0.000 1.069 40 F CB 1.481 40.346 39.000 -0.225 0.000 1.124 40 F HN 0.601 nan 8.300 nan 0.000 0.472 41 R N 5.752 126.243 120.500 -0.016 0.000 2.248 41 R HA 0.339 4.678 4.340 -0.001 0.000 0.337 41 R C -0.714 175.601 176.300 0.025 0.000 1.085 41 R CA -0.185 55.916 56.100 0.002 0.000 0.934 41 R CB 0.336 30.639 30.300 0.005 0.000 1.034 41 R HN 0.845 nan 8.270 nan 0.000 0.465 42 M N 3.911 123.535 119.600 0.041 0.000 2.294 42 M HA 0.303 4.782 4.480 -0.001 0.000 0.335 42 M C -1.327 175.024 176.300 0.086 0.000 1.079 42 M CA -0.228 55.081 55.300 0.015 0.000 0.982 42 M CB 2.220 34.800 32.600 -0.033 0.000 1.651 42 M HN 0.384 nan 8.290 nan 0.000 0.437 43 T N 6.266 120.854 114.554 0.057 0.000 2.963 43 T HA 0.475 4.824 4.350 -0.001 0.000 0.343 43 T C -2.648 172.092 174.700 0.066 0.000 1.146 43 T CA -1.092 61.059 62.100 0.085 0.000 1.016 43 T CB 0.870 69.779 68.868 0.069 0.000 1.046 43 T HN 0.470 nan 8.240 nan 0.000 0.496 44 P HA 0.160 nan 4.420 nan 0.000 0.272 44 P C 0.081 177.406 177.300 0.042 0.000 1.230 44 P CA -0.622 62.498 63.100 0.034 0.000 0.788 44 P CB 0.583 32.292 31.700 0.016 0.000 0.949 45 Q N 1.850 121.666 119.800 0.028 0.000 2.394 45 Q HA 0.196 4.535 4.340 -0.001 0.000 0.248 45 Q C -2.018 173.999 176.000 0.028 0.000 0.992 45 Q CA -1.499 54.322 55.803 0.029 0.000 0.888 45 Q CB -0.638 28.116 28.738 0.027 0.000 1.257 45 Q HN 0.318 nan 8.270 nan 0.000 0.462 46 P HA -0.054 nan 4.420 nan 0.000 0.262 46 P C 0.554 177.865 177.300 0.019 0.000 1.182 46 P CA 1.152 64.267 63.100 0.026 0.000 0.761 46 P CB 0.229 31.942 31.700 0.022 0.000 0.795 47 G N 1.314 110.123 108.800 0.016 0.000 2.199 47 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 47 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 47 G C -0.023 174.878 174.900 0.002 0.000 0.982 47 G CA -0.100 45.006 45.100 0.010 0.000 0.632 47 G HN 0.533 nan 8.290 nan 0.000 0.529 48 V N 2.695 122.608 119.914 -0.002 0.000 2.348 48 V HA 0.437 4.556 4.120 -0.001 0.000 0.270 48 V C -1.595 174.464 176.094 -0.059 0.000 1.037 48 V CA -1.536 60.753 62.300 -0.018 0.000 0.872 48 V CB 1.280 33.098 31.823 -0.009 0.000 1.002 48 V HN 0.129 nan 8.190 nan 0.000 0.464 49 P HA 0.127 nan 4.420 nan 0.000 0.265 49 P C -1.822 175.336 177.300 -0.237 0.000 1.193 49 P CA -1.128 61.888 63.100 -0.140 0.000 0.765 49 P CB 0.245 31.872 31.700 -0.122 0.000 0.823 50 P HA -0.240 nan 4.420 nan 0.000 0.216 50 P C 1.272 178.300 177.300 -0.454 0.000 1.150 50 P CA 1.667 64.427 63.100 -0.567 0.000 0.843 50 P CB -0.098 30.948 31.700 -1.090 0.000 0.787 51 E N 0.645 120.555 120.200 -0.482 0.000 2.110 51 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 51 E C 1.926 178.292 176.600 -0.389 0.000 0.988 51 E CA 1.328 57.333 56.400 -0.659 0.000 0.804 51 E CB -0.740 28.438 29.700 -0.870 0.000 0.745 51 E HN 0.212 nan 8.360 nan 0.000 0.458 52 E N 1.015 121.072 120.200 -0.238 0.000 2.107 52 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 52 E C 2.064 178.590 176.600 -0.123 0.000 0.982 52 E CA 1.053 57.395 56.400 -0.095 0.000 0.809 52 E CB -0.607 29.075 29.700 -0.030 0.000 0.756 52 E HN 0.313 nan 8.360 nan 0.000 0.459 53 C N -0.294 118.896 119.300 -0.184 0.000 2.432 53 C HA 0.035 4.494 4.460 -0.001 0.000 0.277 53 C C 2.671 177.485 174.990 -0.293 0.000 1.249 53 C CA 1.424 60.309 59.018 -0.222 0.000 1.725 53 C CB -1.359 26.262 27.740 -0.199 0.000 2.028 53 C HN 0.653 nan 8.230 nan 0.000 0.477 54 G N -0.229 108.413 108.800 -0.263 0.000 2.418 54 G HA2 -0.058 3.901 3.960 -0.001 0.000 0.217 54 G HA3 -0.058 3.901 3.960 -0.001 0.000 0.217 54 G C 1.920 176.697 174.900 -0.206 0.000 1.158 54 G CA 1.067 46.030 45.100 -0.227 0.000 0.771 54 G HN 0.706 nan 8.290 nan 0.000 0.545 55 A N 1.011 123.745 122.820 -0.143 0.000 1.930 55 A HA 0.347 4.667 4.320 -0.001 0.000 0.217 55 A C 2.777 180.159 177.584 -0.336 0.000 1.175 55 A CA 2.048 54.054 52.037 -0.053 0.000 0.627 55 A CB -0.631 18.445 19.000 0.126 0.000 0.815 55 A HN 0.710 nan 8.150 nan 0.000 0.443 56 A N -0.506 121.981 122.820 -0.555 0.000 1.898 56 A HA 0.033 4.353 4.320 -0.001 0.000 0.216 56 A C 2.218 179.171 177.584 -1.052 0.000 1.181 56 A CA 1.666 52.977 52.037 -1.211 0.000 0.620 56 A CB -0.907 17.515 19.000 -0.963 0.000 0.819 56 A HN 0.345 nan 8.150 nan 0.000 0.442 57 V N -0.012 119.443 119.914 -0.765 0.000 2.255 57 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 57 V C 3.087 178.855 176.094 -0.544 0.000 1.051 57 V CA 2.089 63.951 62.300 -0.731 0.000 1.018 57 V CB -1.293 30.046 31.823 -0.807 0.000 0.641 57 V HN 0.620 nan 8.190 nan 0.000 0.445 58 A N -0.097 122.474 122.820 -0.415 0.000 1.883 58 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 58 A C 2.437 179.803 177.584 -0.365 0.000 1.186 58 A CA 2.335 54.209 52.037 -0.271 0.000 0.624 58 A CB -0.911 18.007 19.000 -0.137 0.000 0.822 58 A HN 0.595 nan 8.150 nan 0.000 0.444 59 A N -0.570 121.815 122.820 -0.725 0.000 1.883 59 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 59 A C 1.857 179.111 177.584 -0.550 0.000 1.186 59 A CA 1.645 52.993 52.037 -1.148 0.000 0.624 59 A CB -0.390 17.828 19.000 -1.304 0.000 0.822 59 A HN 0.512 nan 8.150 nan 0.000 0.444 60 E N 0.046 119.941 120.200 -0.508 0.000 2.479 60 E HA 0.008 4.358 4.350 -0.001 0.000 0.193 60 E C 1.167 177.685 176.600 -0.137 0.000 1.049 60 E CA 0.731 56.964 56.400 -0.277 0.000 0.870 60 E CB 0.064 29.528 29.700 -0.393 0.000 0.944 60 E HN 0.712 nan 8.360 nan 0.000 0.492 61 S N -0.863 114.768 115.700 -0.115 0.000 2.568 61 S HA 0.131 4.600 4.470 -0.001 0.000 0.232 61 S C 1.342 176.016 174.600 0.125 0.000 0.975 61 S CA 0.191 58.420 58.200 0.049 0.000 0.949 61 S CB 0.326 63.619 63.200 0.154 0.000 0.829 61 S HN 0.135 nan 8.310 nan 0.000 0.479 62 S N 1.548 117.280 115.700 0.054 0.000 4.238 62 S HA 0.179 4.648 4.470 -0.001 0.000 0.167 62 S C 1.313 175.932 174.600 0.031 0.000 0.921 62 S CA 0.583 58.833 58.200 0.083 0.000 1.128 62 S CB -0.249 63.055 63.200 0.173 0.000 1.636 62 S HN 0.499 nan 8.310 nan 0.000 0.753 63 T N -0.909 113.681 114.554 0.060 0.000 2.975 63 T HA 0.502 4.851 4.350 -0.001 0.000 0.261 63 T C 0.725 175.479 174.700 0.090 0.000 0.984 63 T CA 0.343 62.495 62.100 0.087 0.000 0.911 63 T CB 0.260 69.234 68.868 0.176 0.000 1.127 63 T HN 0.754 nan 8.240 nan 0.000 0.514 64 G N 0.250 109.066 108.800 0.027 0.000 2.417 64 G HA2 0.576 4.535 3.960 -0.001 0.000 0.334 64 G HA3 0.576 4.535 3.960 -0.001 0.000 0.334 64 G C -0.912 174.047 174.900 0.099 0.000 1.150 64 G CA -0.345 44.798 45.100 0.073 0.000 0.923 64 G HN 0.243 nan 8.290 nan 0.000 0.485 65 T N -0.721 113.917 114.554 0.141 0.000 2.676 65 T HA 0.428 4.777 4.350 -0.001 0.000 0.269 65 T C 0.761 175.585 174.700 0.207 0.000 0.952 65 T CA -0.507 61.722 62.100 0.216 0.000 1.040 65 T CB 0.787 69.744 68.868 0.149 0.000 1.352 65 T HN 0.679 nan 8.240 nan 0.000 0.554 66 W N 0.712 122.102 121.300 0.151 0.000 2.800 66 W HA 0.285 4.944 4.660 -0.001 0.000 0.249 66 W C 0.329 176.814 176.519 -0.056 0.000 1.294 66 W CA 0.448 57.834 57.345 0.068 0.000 1.402 66 W CB -1.086 28.440 29.460 0.110 0.000 1.126 66 W HN 0.540 nan 8.180 nan 0.000 0.652 67 T N 0.646 114.735 114.554 -0.776 0.000 2.864 67 T HA 0.337 4.687 4.350 -0.001 0.000 0.299 67 T C -0.520 173.941 174.700 -0.397 0.000 1.166 67 T CA -0.324 61.340 62.100 -0.726 0.000 1.007 67 T CB 1.869 69.902 68.868 -1.391 0.000 1.219 67 T HN -0.231 nan 8.240 nan 0.000 0.506 68 T N 2.422 116.853 114.554 -0.204 0.000 2.851 68 T HA 0.492 4.841 4.350 -0.001 0.000 0.298 68 T C 0.087 174.849 174.700 0.103 0.000 0.977 68 T CA -0.368 61.721 62.100 -0.018 0.000 1.126 68 T CB 0.215 69.112 68.868 0.049 0.000 0.916 68 T HN 0.663 nan 8.240 nan 0.000 0.529 69 V N 2.977 122.914 119.914 0.038 0.000 2.628 69 V HA 0.504 4.623 4.120 -0.001 0.000 0.306 69 V C 1.118 177.069 176.094 -0.238 0.000 1.045 69 V CA -1.158 61.081 62.300 -0.101 0.000 0.905 69 V CB 1.413 33.094 31.823 -0.237 0.000 0.997 69 V HN 1.053 nan 8.190 nan 0.000 0.436 70 W N 2.387 123.276 121.300 -0.685 0.000 2.467 70 W HA -0.081 4.578 4.660 -0.001 0.000 0.275 70 W C 1.443 177.725 176.519 -0.396 0.000 1.239 70 W CA 1.346 58.102 57.345 -0.981 0.000 1.266 70 W CB -1.600 26.914 29.460 -1.576 0.000 1.112 70 W HN 0.753 nan 8.180 nan 0.000 0.576 71 T N -0.697 113.225 114.554 -1.054 0.000 2.929 71 T HA -0.236 4.114 4.350 -0.001 0.000 0.271 71 T C 1.145 175.635 174.700 -0.351 0.000 1.085 71 T CA 1.639 63.196 62.100 -0.905 0.000 1.125 71 T CB -0.677 67.579 68.868 -1.020 0.000 0.874 71 T HN -0.069 nan 8.240 nan 0.000 0.494 72 D N 2.106 122.368 120.400 -0.230 0.000 2.172 72 D HA -0.092 4.548 4.640 -0.001 0.000 0.196 72 D C 2.330 178.611 176.300 -0.031 0.000 0.999 72 D CA 1.559 55.507 54.000 -0.088 0.000 0.856 72 D CB -0.972 39.810 40.800 -0.029 0.000 0.934 72 D HN 0.612 nan 8.370 nan 0.000 0.453 73 G N 0.172 108.972 108.800 0.000 0.000 2.471 73 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.219 73 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.219 73 G C 1.688 176.617 174.900 0.049 0.000 1.125 73 G CA 0.046 45.176 45.100 0.051 0.000 0.775 73 G HN 0.279 nan 8.290 nan 0.000 0.548 74 L N -0.195 121.044 121.223 0.027 0.000 2.291 74 L HA 0.107 4.447 4.340 -0.001 0.000 0.214 74 L C 1.894 178.778 176.870 0.023 0.000 1.120 74 L CA 0.730 55.588 54.840 0.031 0.000 0.799 74 L CB -0.163 41.898 42.059 0.003 0.000 0.925 74 L HN 0.261 nan 8.230 nan 0.000 0.446 75 T N -2.516 112.050 114.554 0.020 0.000 2.678 75 T HA 0.293 4.643 4.350 -0.001 0.000 0.260 75 T C -0.388 174.364 174.700 0.087 0.000 0.932 75 T CA -0.464 61.678 62.100 0.070 0.000 1.043 75 T CB 1.863 70.768 68.868 0.061 0.000 1.413 75 T HN -0.092 nan 8.240 nan 0.000 0.568 76 S N 1.388 117.177 115.700 0.150 0.000 2.667 76 S HA 0.383 4.852 4.470 -0.001 0.000 0.304 76 S C 0.768 175.416 174.600 0.081 0.000 1.135 76 S CA -0.711 57.527 58.200 0.063 0.000 1.125 76 S CB 0.461 63.650 63.200 -0.018 0.000 0.996 76 S HN 0.558 nan 8.310 nan 0.000 0.474 77 L N 4.242 125.492 121.223 0.045 0.000 2.083 77 L HA 0.018 4.357 4.340 -0.001 0.000 0.209 77 L C 1.835 178.679 176.870 -0.044 0.000 1.083 77 L CA 1.896 56.754 54.840 0.030 0.000 0.752 77 L CB -0.546 41.497 42.059 -0.027 0.000 0.899 77 L HN 0.624 nan 8.230 nan 0.000 0.433 78 D N -0.860 119.489 120.400 -0.085 0.000 2.133 78 D HA -0.254 4.385 4.640 -0.001 0.000 0.195 78 D C 2.317 178.522 176.300 -0.158 0.000 0.997 78 D CA 1.222 55.149 54.000 -0.121 0.000 0.840 78 D CB -0.109 40.633 40.800 -0.097 0.000 0.947 78 D HN 0.289 nan 8.370 nan 0.000 0.452 79 R N -0.910 119.454 120.500 -0.228 0.000 2.092 79 R HA -0.130 4.209 4.340 -0.001 0.000 0.231 79 R C 1.527 177.548 176.300 -0.465 0.000 1.119 79 R CA 1.120 56.967 56.100 -0.421 0.000 0.970 79 R CB 0.015 29.906 30.300 -0.681 0.000 0.864 79 R HN 0.254 nan 8.270 nan 0.000 0.440 80 Y N 0.486 120.764 120.300 -0.037 0.000 2.535 80 Y HA 0.135 4.684 4.550 -0.001 0.000 0.266 80 Y C 0.223 176.114 175.900 -0.014 0.000 1.088 80 Y CA -0.201 57.882 58.100 -0.028 0.000 1.285 80 Y CB 0.105 38.548 38.460 -0.029 0.000 1.166 80 Y HN -0.065 nan 8.280 nan 0.000 0.525 81 K N 1.474 121.937 120.400 0.104 0.000 2.485 81 K HA 0.224 4.544 4.320 -0.001 0.000 0.277 81 K C 0.594 177.229 176.600 0.059 0.000 0.990 81 K CA 0.270 56.635 56.287 0.129 0.000 0.994 81 K CB 0.453 32.969 32.500 0.027 0.000 0.906 81 K HN 0.165 nan 8.250 nan 0.000 0.488 82 G N 2.664 111.529 108.800 0.109 0.000 2.483 82 G HA2 0.181 4.140 3.960 -0.001 0.000 0.248 82 G HA3 0.181 4.140 3.960 -0.001 0.000 0.248 82 G C -0.758 174.113 174.900 -0.048 0.000 1.248 82 G CA -0.851 44.192 45.100 -0.095 0.000 0.838 82 G HN 0.657 nan 8.290 nan 0.000 0.566 83 R N 0.733 121.129 120.500 -0.172 0.000 2.473 83 R HA 0.247 4.586 4.340 -0.001 0.000 0.303 83 R C -0.909 175.423 176.300 0.053 0.000 1.002 83 R CA -0.638 55.407 56.100 -0.091 0.000 0.884 83 R CB 1.657 31.753 30.300 -0.341 0.000 1.173 83 R HN 0.520 nan 8.270 nan 0.000 0.464 84 C N 5.271 124.627 119.300 0.095 0.000 2.610 84 C HA 0.140 4.599 4.460 -0.001 0.000 0.382 84 C C 1.116 176.213 174.990 0.179 0.000 1.287 84 C CA -0.350 58.753 59.018 0.142 0.000 1.640 84 C CB -1.207 26.635 27.740 0.170 0.000 2.335 84 C HN 0.970 nan 8.230 nan 0.000 0.577 85 Y N 2.103 122.490 120.300 0.145 0.000 2.444 85 Y HA 0.519 5.069 4.550 -0.001 0.000 0.249 85 Y C 0.226 176.199 175.900 0.122 0.000 1.134 85 Y CA -0.384 57.777 58.100 0.103 0.000 1.261 85 Y CB -0.007 38.574 38.460 0.202 0.000 1.143 85 Y HN 0.535 nan 8.280 nan 0.000 0.523 86 D N 0.411 120.722 120.400 -0.150 0.000 2.769 86 D HA 0.456 5.096 4.640 -0.001 0.000 0.219 86 D C -1.708 174.699 176.300 0.178 0.000 1.245 86 D CA -0.410 53.595 54.000 0.009 0.000 0.801 86 D CB 1.850 42.557 40.800 -0.155 0.000 1.598 86 D HN 0.165 nan 8.370 nan 0.000 0.485 87 I N 2.421 123.124 120.570 0.222 0.000 2.478 87 I HA 0.316 4.486 4.170 -0.001 0.000 0.287 87 I C -0.618 175.637 176.117 0.230 0.000 1.042 87 I CA -0.696 60.732 61.300 0.215 0.000 1.067 87 I CB 1.956 40.012 38.000 0.093 0.000 1.233 87 I HN 0.246 nan 8.210 nan 0.000 0.431 88 E N 7.454 127.822 120.200 0.280 0.000 2.199 88 E HA 0.508 4.858 4.350 -0.001 0.000 0.269 88 E C -2.714 174.025 176.600 0.232 0.000 0.899 88 E CA -2.257 54.284 56.400 0.234 0.000 0.772 88 E CB 1.451 31.280 29.700 0.215 0.000 1.155 88 E HN 0.199 nan 8.360 nan 0.000 0.408 89 P HA -0.021 nan 4.420 nan 0.000 0.269 89 P C -0.322 176.959 177.300 -0.032 0.000 1.215 89 P CA -0.333 62.775 63.100 0.012 0.000 0.780 89 P CB 0.718 32.419 31.700 0.001 0.000 0.898 90 V N 4.853 124.691 119.914 -0.126 0.000 2.432 90 V HA 0.194 4.313 4.120 -0.001 0.000 0.275 90 V C -1.943 174.111 176.094 -0.067 0.000 1.043 90 V CA -1.761 60.501 62.300 -0.065 0.000 0.925 90 V CB 0.572 32.358 31.823 -0.062 0.000 0.985 90 V HN 0.527 nan 8.190 nan 0.000 0.466 91 P HA 0.217 nan 4.420 nan 0.000 0.263 91 P C 0.911 178.193 177.300 -0.030 0.000 1.195 91 P CA 1.134 64.216 63.100 -0.029 0.000 0.762 91 P CB 0.524 32.212 31.700 -0.019 0.000 0.799 92 G N 1.394 110.175 108.800 -0.032 0.000 2.157 92 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.248 92 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.248 92 G C -0.153 174.726 174.900 -0.035 0.000 0.979 92 G CA -0.327 44.758 45.100 -0.026 0.000 0.650 92 G HN 0.537 nan 8.290 nan 0.000 0.529 93 E N 0.127 120.289 120.200 -0.063 0.000 2.234 93 E HA 0.363 4.713 4.350 -0.001 0.000 0.266 93 E C -0.178 176.347 176.600 -0.126 0.000 0.877 93 E CA -0.775 55.574 56.400 -0.085 0.000 0.758 93 E CB 1.532 31.172 29.700 -0.101 0.000 1.170 93 E HN 0.131 nan 8.360 nan 0.000 0.415 94 D N 0.814 121.156 120.400 -0.097 0.000 2.305 94 D HA -0.057 4.582 4.640 -0.001 0.000 0.206 94 D C 0.599 176.820 176.300 -0.131 0.000 0.974 94 D CA 0.736 54.681 54.000 -0.093 0.000 0.871 94 D CB 0.442 41.220 40.800 -0.036 0.000 0.947 94 D HN 0.233 nan 8.370 nan 0.000 0.516 95 N N 0.195 118.812 118.700 -0.138 0.000 2.377 95 N HA 0.047 4.786 4.740 -0.001 0.000 0.259 95 N C -1.016 174.416 175.510 -0.130 0.000 1.332 95 N CA -0.018 52.981 53.050 -0.085 0.000 0.877 95 N CB 0.644 39.148 38.487 0.028 0.000 1.299 95 N HN -0.055 nan 8.380 nan 0.000 0.501 96 Q N 0.268 119.865 119.800 -0.339 0.000 2.337 96 Q HA 0.403 4.742 4.340 -0.001 0.000 0.266 96 Q C -1.425 174.284 176.000 -0.486 0.000 1.023 96 Q CA -0.671 54.995 55.803 -0.228 0.000 0.829 96 Q CB 1.871 30.543 28.738 -0.110 0.000 1.306 96 Q HN 0.221 nan 8.270 nan 0.000 0.449 97 Y N 0.964 121.262 120.300 -0.004 0.000 2.545 97 Y HA 0.439 4.988 4.550 -0.001 0.000 0.348 97 Y C -0.307 175.583 175.900 -0.016 0.000 1.002 97 Y CA -1.148 56.951 58.100 -0.001 0.000 1.039 97 Y CB 1.382 39.833 38.460 -0.015 0.000 1.271 97 Y HN 0.411 nan 8.280 nan 0.000 0.467 98 I N 2.634 123.287 120.570 0.139 0.000 2.304 98 I HA 0.454 4.624 4.170 -0.001 0.000 0.291 98 I C 0.092 176.177 176.117 -0.052 0.000 1.018 98 I CA -0.687 60.600 61.300 -0.022 0.000 1.260 98 I CB 0.400 38.368 38.000 -0.054 0.000 1.390 98 I HN 0.696 nan 8.210 nan 0.000 0.475 99 A N 7.421 130.184 122.820 -0.094 0.000 2.292 99 A HA 0.643 4.962 4.320 -0.001 0.000 0.319 99 A C -1.228 176.276 177.584 -0.133 0.000 1.206 99 A CA -0.356 51.657 52.037 -0.040 0.000 0.835 99 A CB 0.374 19.358 19.000 -0.027 0.000 1.164 99 A HN 0.547 nan 8.150 nan 0.000 0.505 100 Y N 1.502 121.759 120.300 -0.072 0.000 2.331 100 Y HA 0.503 5.053 4.550 -0.001 0.000 0.338 100 Y C 0.035 175.807 175.900 -0.214 0.000 0.992 100 Y CA -0.356 57.635 58.100 -0.182 0.000 1.121 100 Y CB 2.026 40.132 38.460 -0.589 0.000 1.184 100 Y HN 0.405 nan 8.280 nan 0.000 0.469 101 V N 3.024 123.089 119.914 0.252 0.000 2.656 101 V HA 0.807 4.927 4.120 -0.001 0.000 0.307 101 V C -0.457 175.796 176.094 0.264 0.000 1.051 101 V CA -1.043 61.370 62.300 0.188 0.000 0.893 101 V CB 1.700 33.565 31.823 0.070 0.000 0.999 101 V HN 0.840 nan 8.190 nan 0.000 0.426 102 A N 4.050 126.973 122.820 0.172 0.000 2.317 102 A HA 0.912 5.232 4.320 -0.001 0.000 0.327 102 A C -1.366 176.104 177.584 -0.189 0.000 1.178 102 A CA -0.343 51.739 52.037 0.075 0.000 0.817 102 A CB 0.741 19.803 19.000 0.103 0.000 1.189 102 A HN 0.730 nan 8.150 nan 0.000 0.489 106 D N 1.690 122.178 120.400 0.146 0.000 2.309 106 D HA -0.029 4.610 4.640 -0.001 0.000 0.212 106 D C 2.034 178.363 176.300 0.047 0.000 0.968 106 D CA 1.196 55.281 54.000 0.141 0.000 0.882 106 D CB 0.032 40.982 40.800 0.250 0.000 0.918 106 D HN 0.432 nan 8.370 nan 0.000 0.503 107 L N -0.773 120.391 121.223 -0.098 0.000 2.376 107 L HA -0.004 4.336 4.340 -0.001 0.000 0.219 107 L C 0.218 176.717 176.870 -0.619 0.000 1.133 107 L CA 0.361 54.945 54.840 -0.428 0.000 0.816 107 L CB -0.151 41.500 42.059 -0.680 0.000 0.933 107 L HN -0.098 nan 8.230 nan 0.000 0.449 108 F N -0.372 119.539 119.950 -0.066 0.000 2.450 108 F HA 0.303 4.829 4.527 -0.001 0.000 0.332 108 F C 0.652 176.482 175.800 0.051 0.000 1.093 108 F CA -1.115 56.842 58.000 -0.071 0.000 1.003 108 F CB 0.979 39.762 39.000 -0.362 0.000 1.151 108 F HN -0.187 nan 8.300 nan 0.000 0.474 109 E N 1.729 122.090 120.200 0.269 0.000 2.290 109 E HA 0.128 4.477 4.350 -0.001 0.000 0.277 109 E C -0.795 175.945 176.600 0.233 0.000 1.035 109 E CA -0.578 55.933 56.400 0.184 0.000 0.873 109 E CB 0.565 30.327 29.700 0.102 0.000 1.029 109 E HN 0.506 nan 8.360 nan 0.000 0.419 110 E N 2.485 122.757 120.200 0.120 0.000 2.465 110 E HA 0.146 4.496 4.350 -0.001 0.000 0.260 110 E C 0.906 177.266 176.600 -0.399 0.000 0.980 110 E CA 1.385 57.749 56.400 -0.060 0.000 0.927 110 E CB 0.524 30.191 29.700 -0.056 0.000 0.934 110 E HN 0.813 nan 8.360 nan 0.000 0.459 111 G N 2.630 110.752 108.800 -1.130 0.000 2.168 111 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.263 111 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.263 111 G C 0.368 174.769 174.900 -0.831 0.000 0.977 111 G CA 0.499 44.682 45.100 -1.528 0.000 0.659 111 G HN 0.540 nan 8.290 nan 0.000 0.533 112 S N -0.359 115.118 115.700 -0.372 0.000 2.577 112 S HA 0.534 5.004 4.470 -0.001 0.000 0.294 112 S C 1.531 176.281 174.600 0.250 0.000 1.161 112 S CA 0.105 58.333 58.200 0.047 0.000 1.143 112 S CB 1.183 64.417 63.200 0.057 0.000 0.991 112 S HN 0.540 nan 8.310 nan 0.000 0.475 113 V N 4.746 124.794 119.914 0.222 0.000 2.407 113 V HA -0.136 3.984 4.120 -0.001 0.000 0.248 113 V C 2.611 178.584 176.094 -0.201 0.000 1.055 113 V CA 2.440 64.675 62.300 -0.108 0.000 1.049 113 V CB -1.037 30.439 31.823 -0.578 0.000 0.662 113 V HN 0.822 nan 8.190 nan 0.000 0.455 114 T N 0.093 114.593 114.554 -0.089 0.000 2.665 114 T HA -0.277 4.072 4.350 -0.001 0.000 0.268 114 T C 1.928 176.700 174.700 0.120 0.000 1.035 114 T CA 2.051 64.167 62.100 0.027 0.000 1.151 114 T CB -0.502 68.424 68.868 0.098 0.000 0.862 114 T HN 0.588 nan 8.240 nan 0.000 0.438 115 N N 0.478 119.268 118.700 0.151 0.000 2.142 115 N HA -0.083 4.656 4.740 -0.001 0.000 0.186 115 N C 2.128 177.807 175.510 0.281 0.000 1.023 115 N CA 1.197 54.362 53.050 0.191 0.000 0.852 115 N CB -0.231 38.370 38.487 0.190 0.000 0.998 115 N HN 0.413 nan 8.380 nan 0.000 0.424 116 M N -0.257 119.560 119.600 0.361 0.000 2.080 116 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 116 M C 1.522 178.019 176.300 0.328 0.000 1.068 116 M CA 1.554 57.094 55.300 0.401 0.000 1.109 116 M CB -0.203 32.552 32.600 0.257 0.000 1.342 116 M HN 0.027 nan 8.290 nan 0.000 0.405 117 F N 0.623 120.580 119.950 0.013 0.000 2.171 117 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 117 F C 2.521 178.351 175.800 0.049 0.000 1.090 117 F CA 1.741 59.742 58.000 0.002 0.000 1.293 117 F CB -1.259 37.722 39.000 -0.031 0.000 1.013 117 F HN 0.197 nan 8.300 nan 0.000 0.486 118 T N -1.182 113.516 114.554 0.241 0.000 2.746 118 T HA -0.163 4.186 4.350 -0.001 0.000 0.267 118 T C 2.360 177.122 174.700 0.104 0.000 1.039 118 T CA 1.667 63.859 62.100 0.153 0.000 1.142 118 T CB -0.393 68.550 68.868 0.127 0.000 0.866 118 T HN 0.147 nan 8.240 nan 0.000 0.444 119 S N 0.906 116.656 115.700 0.084 0.000 2.335 119 S HA 0.053 4.523 4.470 -0.001 0.000 0.216 119 S C 2.057 176.680 174.600 0.038 0.000 1.032 119 S CA 0.963 59.173 58.200 0.018 0.000 1.000 119 S CB -0.341 62.805 63.200 -0.089 0.000 0.928 119 S HN 0.401 nan 8.310 nan 0.000 0.434 120 I N 1.333 121.914 120.570 0.018 0.000 2.439 120 I HA -0.051 4.118 4.170 -0.001 0.000 0.251 120 I C 1.593 177.856 176.117 0.244 0.000 1.139 120 I CA 0.942 62.278 61.300 0.059 0.000 1.438 120 I CB -0.056 37.886 38.000 -0.096 0.000 1.085 120 I HN 0.256 nan 8.210 nan 0.000 0.427 121 V N -3.121 116.864 119.914 0.118 0.000 3.253 121 V HA 0.473 4.593 4.120 -0.001 0.000 0.320 121 V C 1.573 177.735 176.094 0.113 0.000 1.442 121 V CA 0.275 62.672 62.300 0.161 0.000 1.097 121 V CB -0.337 31.333 31.823 -0.255 0.000 1.008 121 V HN 0.212 nan 8.190 nan 0.000 0.463 122 G N 1.814 110.697 108.800 0.138 0.000 2.434 122 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.214 122 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.214 122 G C 1.209 176.202 174.900 0.154 0.000 1.202 122 G CA 1.342 46.516 45.100 0.124 0.000 0.788 122 G HN 0.543 nan 8.290 nan 0.000 0.539 123 N N -0.231 118.584 118.700 0.193 0.000 2.397 123 N HA -0.000 4.739 4.740 -0.001 0.000 0.190 123 N C 2.335 178.052 175.510 0.344 0.000 1.099 123 N CA 0.975 54.169 53.050 0.240 0.000 0.876 123 N CB 0.188 38.821 38.487 0.243 0.000 1.143 123 N HN 0.289 nan 8.380 nan 0.000 0.468 124 V N -1.160 118.913 119.914 0.266 0.000 2.594 124 V HA -0.058 4.061 4.120 -0.001 0.000 0.253 124 V C 1.647 177.810 176.094 0.115 0.000 1.069 124 V CA 1.266 63.607 62.300 0.069 0.000 1.082 124 V CB -1.197 30.432 31.823 -0.324 0.000 0.680 124 V HN -0.074 nan 8.190 nan 0.000 0.469 125 F N 2.460 122.462 119.950 0.086 0.000 2.546 125 F HA 0.288 4.815 4.527 -0.001 0.000 0.298 125 F C 2.279 178.198 175.800 0.198 0.000 1.120 125 F CA 1.061 59.133 58.000 0.121 0.000 1.456 125 F CB -0.683 38.371 39.000 0.091 0.000 1.088 125 F HN 0.344 nan 8.300 nan 0.000 0.572 126 G N -1.742 107.262 108.800 0.340 0.000 3.126 126 G HA2 0.041 4.000 3.960 -0.001 0.000 0.224 126 G HA3 0.041 4.000 3.960 -0.001 0.000 0.224 126 G C 0.138 175.112 174.900 0.123 0.000 1.142 126 G CA -0.219 45.002 45.100 0.202 0.000 0.759 126 G HN 0.021 nan 8.290 nan 0.000 0.550 127 F N 1.491 121.447 119.950 0.010 0.000 2.578 127 F HA 0.194 4.720 4.527 -0.001 0.000 0.376 127 F C 1.762 177.553 175.800 -0.014 0.000 1.085 127 F CA 0.189 58.177 58.000 -0.020 0.000 1.260 127 F CB 1.103 40.059 39.000 -0.072 0.000 1.095 127 F HN -0.052 nan 8.300 nan 0.000 0.573 128 K N 2.712 123.115 120.400 0.004 0.000 2.152 128 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 128 K C 1.920 178.560 176.600 0.067 0.000 1.048 128 K CA 1.299 57.595 56.287 0.014 0.000 0.933 128 K CB -0.133 32.346 32.500 -0.034 0.000 0.721 128 K HN 0.715 nan 8.250 nan 0.000 0.447 129 A N 0.995 123.894 122.820 0.132 0.000 2.209 129 A HA 0.032 4.351 4.320 -0.001 0.000 0.212 129 A C 0.657 178.276 177.584 0.059 0.000 1.158 129 A CA 0.438 52.537 52.037 0.103 0.000 0.742 129 A CB -0.470 18.616 19.000 0.143 0.000 0.790 129 A HN 0.239 nan 8.150 nan 0.000 0.472 130 L N -5.988 115.274 121.223 0.065 0.000 2.323 130 L HA 0.689 5.028 4.340 -0.001 0.000 0.265 130 L C 0.556 177.456 176.870 0.049 0.000 1.012 130 L CA -0.794 54.064 54.840 0.030 0.000 0.820 130 L CB 1.332 43.376 42.059 -0.025 0.000 1.334 130 L HN -0.040 nan 8.230 nan 0.000 0.427 131 R N 1.071 121.600 120.500 0.048 0.000 2.206 131 R HA 0.696 5.036 4.340 -0.001 0.000 0.198 131 R C -0.106 176.243 176.300 0.082 0.000 0.986 131 R CA 0.583 56.713 56.100 0.051 0.000 1.029 131 R CB 0.602 30.927 30.300 0.042 0.000 0.966 131 R HN 0.847 nan 8.270 nan 0.000 0.487 132 A N 0.850 123.745 122.820 0.125 0.000 2.605 132 A HA 0.586 4.906 4.320 -0.001 0.000 0.294 132 A C -2.112 175.565 177.584 0.155 0.000 1.062 132 A CA -0.623 51.579 52.037 0.274 0.000 0.682 132 A CB 1.640 20.767 19.000 0.212 0.000 1.278 132 A HN 0.040 nan 8.150 nan 0.000 0.410 133 L N 0.822 122.118 121.223 0.122 0.000 2.493 133 L HA 0.773 5.113 4.340 -0.001 0.000 0.265 133 L C -0.713 176.044 176.870 -0.187 0.000 0.954 133 L CA -0.112 54.587 54.840 -0.234 0.000 0.844 133 L CB 1.922 43.553 42.059 -0.713 0.000 1.302 133 L HN 0.818 nan 8.230 nan 0.000 0.405 134 R N 3.976 124.469 120.500 -0.012 0.000 2.532 134 R HA 0.536 4.876 4.340 -0.001 0.000 0.297 134 R C -1.791 174.579 176.300 0.115 0.000 0.984 134 R CA -0.920 55.256 56.100 0.126 0.000 0.884 134 R CB 1.843 32.195 30.300 0.087 0.000 1.182 134 R HN 0.669 nan 8.270 nan 0.000 0.442 135 L N 4.575 125.896 121.223 0.163 0.000 2.278 135 L HA 0.228 4.567 4.340 -0.001 0.000 0.287 135 L C 0.837 177.607 176.870 -0.167 0.000 1.072 135 L CA 0.548 55.301 54.840 -0.146 0.000 0.819 135 L CB 0.998 42.959 42.059 -0.164 0.000 1.176 135 L HN 0.665 nan 8.230 nan 0.000 0.435 136 E N 2.283 122.284 120.200 -0.331 0.000 2.166 136 E HA 0.101 4.450 4.350 -0.001 0.000 0.192 136 E C -0.247 176.151 176.600 -0.337 0.000 0.967 136 E CA 0.488 56.663 56.400 -0.375 0.000 0.840 136 E CB 0.437 29.642 29.700 -0.825 0.000 0.795 136 E HN 0.684 nan 8.360 nan 0.000 0.470 137 D N -1.082 119.121 120.400 -0.328 0.000 2.648 137 D HA 0.386 5.025 4.640 -0.001 0.000 0.244 137 D C -1.510 174.850 176.300 0.099 0.000 1.244 137 D CA -0.446 53.517 54.000 -0.061 0.000 0.772 137 D CB 1.398 42.190 40.800 -0.014 0.000 1.379 137 D HN -0.153 nan 8.370 nan 0.000 0.428 138 L N 1.291 122.593 121.223 0.132 0.000 2.401 138 L HA 0.522 4.862 4.340 -0.001 0.000 0.266 138 L C -0.204 176.600 176.870 -0.111 0.000 0.991 138 L CA -0.927 53.898 54.840 -0.025 0.000 0.818 138 L CB 2.283 44.278 42.059 -0.107 0.000 1.321 138 L HN 0.175 nan 8.230 nan 0.000 0.413 139 R N 4.136 124.346 120.500 -0.484 0.000 2.233 139 R HA 0.361 4.701 4.340 -0.001 0.000 0.334 139 R C -0.921 175.168 176.300 -0.351 0.000 1.037 139 R CA -0.666 55.149 56.100 -0.475 0.000 0.920 139 R CB 0.346 30.175 30.300 -0.785 0.000 1.137 139 R HN 0.430 nan 8.270 nan 0.000 0.492 140 I N 7.535 127.900 120.570 -0.341 0.000 2.322 140 I HA 0.242 4.411 4.170 -0.001 0.000 0.292 140 I C -1.918 174.044 176.117 -0.259 0.000 1.060 140 I CA -2.738 58.388 61.300 -0.290 0.000 1.309 140 I CB 0.824 38.608 38.000 -0.361 0.000 1.415 140 I HN 0.236 nan 8.210 nan 0.000 0.492 141 P HA 0.243 nan 4.420 nan 0.000 0.275 141 P C -2.271 175.013 177.300 -0.027 0.000 1.228 141 P CA -1.579 61.471 63.100 -0.083 0.000 0.786 141 P CB 0.504 32.182 31.700 -0.035 0.000 0.927 142 P HA -0.229 nan 4.420 nan 0.000 0.216 142 P C 1.519 178.862 177.300 0.072 0.000 1.154 142 P CA 2.410 65.526 63.100 0.027 0.000 0.865 142 P CB -0.437 31.286 31.700 0.038 0.000 0.789 143 A N -2.158 120.711 122.820 0.081 0.000 1.972 143 A HA -0.232 4.088 4.320 -0.001 0.000 0.219 143 A C 2.203 179.904 177.584 0.195 0.000 1.169 143 A CA 1.417 53.522 52.037 0.112 0.000 0.635 143 A CB -1.665 17.392 19.000 0.095 0.000 0.810 143 A HN 0.159 nan 8.150 nan 0.000 0.446 144 Y N 0.077 120.408 120.300 0.052 0.000 2.269 144 Y HA -0.031 4.518 4.550 -0.001 0.000 0.294 144 Y C 2.416 178.460 175.900 0.240 0.000 1.120 144 Y CA 0.969 59.137 58.100 0.113 0.000 1.159 144 Y CB -0.433 38.052 38.460 0.041 0.000 1.024 144 Y HN 0.050 nan 8.280 nan 0.000 0.532 145 V N 0.894 120.883 119.914 0.125 0.000 2.317 145 V HA -0.368 3.751 4.120 -0.001 0.000 0.251 145 V C 2.314 178.516 176.094 0.179 0.000 1.065 145 V CA 2.224 64.577 62.300 0.088 0.000 1.049 145 V CB -0.582 31.277 31.823 0.060 0.000 0.651 145 V HN 0.262 nan 8.190 nan 0.000 0.450 146 K N 0.515 120.993 120.400 0.129 0.000 2.360 146 K HA -0.112 4.208 4.320 -0.001 0.000 0.201 146 K C 2.039 178.676 176.600 0.062 0.000 1.046 146 K CA 1.627 57.972 56.287 0.097 0.000 0.945 146 K CB -0.821 31.724 32.500 0.076 0.000 0.750 146 K HN 0.781 nan 8.250 nan 0.000 0.464 147 T N -2.155 112.415 114.554 0.026 0.000 3.129 147 T HA 0.104 4.454 4.350 -0.001 0.000 0.251 147 T C 0.430 174.931 174.700 -0.333 0.000 1.117 147 T CA -0.201 61.803 62.100 -0.160 0.000 1.034 147 T CB -0.258 68.452 68.868 -0.264 0.000 0.968 147 T HN -0.166 nan 8.240 nan 0.000 0.526 148 F N 0.229 120.094 119.950 -0.142 0.000 2.450 148 F HA 0.543 5.069 4.527 -0.001 0.000 0.332 148 F C 1.298 177.053 175.800 -0.076 0.000 1.093 148 F CA -1.355 56.569 58.000 -0.125 0.000 1.003 148 F CB 1.720 40.630 39.000 -0.151 0.000 1.151 148 F HN -0.264 nan 8.300 nan 0.000 0.474 149 V N 2.126 122.089 119.914 0.081 0.000 2.295 149 V HA 0.027 4.146 4.120 -0.001 0.000 0.246 149 V C 1.318 177.433 176.094 0.035 0.000 1.049 149 V CA 1.617 63.935 62.300 0.031 0.000 1.024 149 V CB -1.283 30.537 31.823 -0.005 0.000 0.648 149 V HN 1.152 nan 8.190 nan 0.000 0.447 153 H N -0.710 118.335 119.070 -0.043 0.000 2.089 153 H HA 0.478 5.033 4.556 -0.001 0.000 0.206 153 H C 1.024 176.339 175.328 -0.022 0.000 0.872 153 H CA 1.126 57.158 56.048 -0.026 0.000 0.979 153 H CB 0.496 30.247 29.762 -0.019 0.000 1.266 153 H HN 0.297 nan 8.280 nan 0.000 0.389 154 G N 1.317 110.168 108.800 0.085 0.000 2.781 154 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.683 154 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.683 154 G C 0.835 175.775 174.900 0.067 0.000 1.390 154 G CA -0.025 45.097 45.100 0.036 0.000 0.850 154 G HN 0.208 nan 8.290 nan 0.000 0.557 155 I N 0.381 120.977 120.570 0.044 0.000 2.091 155 I HA -0.301 3.869 4.170 -0.001 0.000 0.239 155 I C 3.010 179.172 176.117 0.075 0.000 1.061 155 I CA 2.541 63.877 61.300 0.059 0.000 1.317 155 I CB -0.375 37.648 38.000 0.038 0.000 1.031 155 I HN 0.662 nan 8.210 nan 0.000 0.401 156 Q N 0.232 120.076 119.800 0.074 0.000 2.030 156 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 156 Q C 2.294 178.356 176.000 0.103 0.000 0.986 156 Q CA 1.656 57.517 55.803 0.096 0.000 0.843 156 Q CB -0.724 28.063 28.738 0.081 0.000 0.904 156 Q HN 0.357 nan 8.270 nan 0.000 0.420 157 V N 0.898 120.867 119.914 0.093 0.000 2.332 157 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 157 V C 2.234 178.364 176.094 0.060 0.000 1.055 157 V CA 2.140 64.496 62.300 0.093 0.000 1.038 157 V CB -0.644 31.258 31.823 0.132 0.000 0.651 157 V HN 0.471 nan 8.190 nan 0.000 0.450 158 E N 0.273 120.511 120.200 0.064 0.000 2.058 158 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 158 E C 2.475 179.084 176.600 0.015 0.000 0.997 158 E CA 1.474 57.894 56.400 0.034 0.000 0.801 158 E CB -0.102 29.654 29.700 0.093 0.000 0.746 158 E HN 0.505 nan 8.360 nan 0.000 0.450 159 R N 0.283 120.793 120.500 0.017 0.000 2.081 159 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 159 R C 1.974 178.168 176.300 -0.177 0.000 1.131 159 R CA 1.550 57.587 56.100 -0.106 0.000 0.960 159 R CB -0.192 30.095 30.300 -0.022 0.000 0.856 159 R HN 0.292 nan 8.270 nan 0.000 0.436 160 D N 0.466 120.891 120.400 0.042 0.000 2.144 160 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 160 D C 1.631 177.947 176.300 0.028 0.000 0.978 160 D CA 1.251 55.322 54.000 0.118 0.000 0.833 160 D CB 0.006 40.894 40.800 0.146 0.000 0.961 160 D HN 0.188 nan 8.370 nan 0.000 0.470 161 K N -0.056 120.336 120.400 -0.014 0.000 2.217 161 K HA 0.066 4.385 4.320 -0.001 0.000 0.202 161 K C 2.005 178.582 176.600 -0.038 0.000 1.051 161 K CA 0.432 56.697 56.287 -0.036 0.000 0.952 161 K CB 0.169 32.611 32.500 -0.097 0.000 0.736 161 K HN 0.131 nan 8.250 nan 0.000 0.453 162 L N 0.164 121.350 121.223 -0.063 0.000 2.477 162 L HA 0.040 4.379 4.340 -0.001 0.000 0.220 162 L C 0.571 177.361 176.870 -0.135 0.000 1.106 162 L CA 0.008 54.806 54.840 -0.070 0.000 0.851 162 L CB -0.270 41.762 42.059 -0.046 0.000 0.994 162 L HN 0.376 nan 8.230 nan 0.000 0.462 163 N N 1.378 119.960 118.700 -0.197 0.000 2.754 163 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 163 N C -0.432 174.827 175.510 -0.417 0.000 1.093 163 N CA 0.427 53.342 53.050 -0.225 0.000 0.699 163 N CB -0.356 38.112 38.487 -0.032 0.000 1.016 163 N HN 0.358 nan 8.380 nan 0.000 0.552 164 K N 1.261 121.239 120.400 -0.702 0.000 2.413 164 K HA 0.425 4.744 4.320 -0.001 0.000 0.257 164 K C -1.415 174.763 176.600 -0.703 0.000 0.946 164 K CA -0.348 55.633 56.287 -0.510 0.000 0.823 164 K CB 1.088 33.425 32.500 -0.272 0.000 1.109 164 K HN 0.107 nan 8.250 nan 0.000 0.427 165 Y N -0.596 119.706 120.300 0.004 0.000 2.534 165 Y HA 0.430 4.979 4.550 -0.001 0.000 0.345 165 Y C 0.934 176.837 175.900 0.005 0.000 1.031 165 Y CA -0.745 57.360 58.100 0.009 0.000 1.022 165 Y CB 2.579 41.044 38.460 0.009 0.000 1.292 165 Y HN 0.760 nan 8.280 nan 0.000 0.459 166 G N 1.513 110.419 108.800 0.177 0.000 2.176 166 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.232 166 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.232 166 G C -0.241 174.697 174.900 0.065 0.000 0.986 166 G CA 0.084 45.246 45.100 0.104 0.000 0.643 166 G HN 0.911 nan 8.290 nan 0.000 0.522 167 R N -1.292 119.242 120.500 0.056 0.000 2.712 167 R HA 0.619 4.959 4.340 -0.001 0.000 0.272 167 R C 0.380 176.701 176.300 0.035 0.000 1.032 167 R CA -0.511 55.612 56.100 0.040 0.000 0.874 167 R CB 0.102 30.417 30.300 0.025 0.000 1.256 167 R HN 1.024 nan 8.270 nan 0.000 0.468 168 G N 1.317 110.141 108.800 0.040 0.000 2.554 168 G HA2 0.327 4.286 3.960 -0.001 0.000 0.238 168 G HA3 0.327 4.286 3.960 -0.001 0.000 0.238 168 G C -0.142 174.771 174.900 0.022 0.000 1.259 168 G CA -0.749 44.373 45.100 0.035 0.000 0.843 168 G HN 0.382 nan 8.290 nan 0.000 0.582 169 L N 0.067 121.304 121.223 0.023 0.000 2.399 169 L HA 0.461 4.801 4.340 -0.001 0.000 0.266 169 L C 0.186 177.095 176.870 0.065 0.000 1.114 169 L CA -0.507 54.350 54.840 0.028 0.000 0.804 169 L CB 1.029 43.159 42.059 0.119 0.000 1.146 169 L HN 0.230 nan 8.230 nan 0.000 0.451 170 L N 1.147 122.398 121.223 0.048 0.000 2.362 170 L HA 0.733 5.072 4.340 -0.001 0.000 0.275 170 L C 0.204 177.159 176.870 0.142 0.000 0.998 170 L CA -0.271 54.638 54.840 0.116 0.000 0.820 170 L CB 1.843 43.951 42.059 0.081 0.000 1.270 170 L HN 0.723 nan 8.230 nan 0.000 0.415 171 G N 0.590 109.496 108.800 0.177 0.000 3.105 171 G HA2 0.654 4.614 3.960 -0.001 0.000 0.277 171 G HA3 0.654 4.614 3.960 -0.001 0.000 0.277 171 G C -1.867 173.077 174.900 0.072 0.000 1.375 171 G CA -0.554 44.621 45.100 0.125 0.000 0.962 171 G HN 0.674 nan 8.290 nan 0.000 0.541 172 C N -0.070 119.212 119.300 -0.031 0.000 3.198 172 C HA 0.569 5.028 4.460 -0.001 0.000 0.438 172 C C -0.344 174.605 174.990 -0.068 0.000 0.952 172 C CA -0.510 58.504 59.018 -0.006 0.000 1.216 172 C CB 0.247 28.007 27.740 0.034 0.000 1.594 172 C HN 0.852 nan 8.230 nan 0.000 0.598 173 T N 7.253 121.790 114.554 -0.029 0.000 2.794 173 T HA 0.374 4.723 4.350 -0.001 0.000 0.296 173 T C 0.662 175.361 174.700 -0.002 0.000 0.949 173 T CA -0.228 61.867 62.100 -0.009 0.000 1.101 173 T CB 0.287 69.183 68.868 0.047 0.000 0.905 173 T HN 0.571 nan 8.240 nan 0.000 0.516 174 I N 3.817 124.371 120.570 -0.028 0.000 2.813 174 I HA 0.191 4.361 4.170 -0.001 0.000 0.287 174 I C 0.672 176.773 176.117 -0.027 0.000 1.196 174 I CA 0.255 61.483 61.300 -0.121 0.000 1.421 174 I CB -0.027 37.678 38.000 -0.493 0.000 1.365 174 I HN 0.460 nan 8.210 nan 0.000 0.591 175 K N 5.652 126.035 120.400 -0.029 0.000 2.477 175 K HA 0.541 4.861 4.320 -0.001 0.000 0.255 175 K C -2.450 174.160 176.600 0.017 0.000 0.952 175 K CA -1.625 54.678 56.287 0.026 0.000 0.826 175 K CB 1.579 34.105 32.500 0.043 0.000 1.331 175 K HN 0.280 nan 8.250 nan 0.000 0.437 176 P HA 0.136 nan 4.420 nan 0.000 0.270 176 P C 0.319 177.652 177.300 0.056 0.000 1.223 176 P CA -0.157 62.962 63.100 0.030 0.000 0.785 176 P CB 0.877 32.577 31.700 -0.001 0.000 0.923 177 K N 0.089 120.519 120.400 0.050 0.000 2.034 177 K HA -0.090 4.230 4.320 -0.001 0.000 0.214 177 K C 0.801 177.456 176.600 0.093 0.000 1.051 177 K CA 1.291 57.626 56.287 0.079 0.000 0.931 177 K CB -0.302 32.227 32.500 0.049 0.000 0.715 177 K HN 0.387 nan 8.250 nan 0.000 0.446 178 L N -2.125 119.078 121.223 -0.033 0.000 2.333 178 L HA 0.412 4.752 4.340 -0.001 0.000 0.263 178 L C 0.703 177.247 176.870 -0.543 0.000 1.014 178 L CA -0.327 54.363 54.840 -0.250 0.000 0.820 178 L CB 2.266 44.200 42.059 -0.208 0.000 1.352 178 L HN 0.494 nan 8.230 nan 0.000 0.421 179 G N 1.097 109.118 108.800 -1.299 0.000 2.231 179 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.206 179 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.206 179 G C -0.219 174.522 174.900 -0.265 0.000 0.996 179 G CA -0.561 44.053 45.100 -0.809 0.000 0.645 179 G HN 0.306 nan 8.290 nan 0.000 0.498 180 L N 2.513 123.717 121.223 -0.032 0.000 2.350 180 L HA 0.561 4.900 4.340 -0.001 0.000 0.275 180 L C 1.504 178.566 176.870 0.320 0.000 1.099 180 L CA -0.117 54.834 54.840 0.185 0.000 0.808 180 L CB 1.485 43.729 42.059 0.308 0.000 1.149 180 L HN 0.451 nan 8.230 nan 0.000 0.442 181 S N 1.821 117.655 115.700 0.223 0.000 2.600 181 S HA 0.238 4.707 4.470 -0.001 0.000 0.265 181 S C 1.125 175.836 174.600 0.184 0.000 1.325 181 S CA -0.102 58.212 58.200 0.189 0.000 1.002 181 S CB 1.451 64.708 63.200 0.094 0.000 0.921 181 S HN 0.710 nan 8.310 nan 0.000 0.554 182 A N 1.660 124.567 122.820 0.146 0.000 1.883 182 A HA -0.131 4.188 4.320 -0.001 0.000 0.217 182 A C 2.121 179.719 177.584 0.023 0.000 1.186 182 A CA 2.162 54.316 52.037 0.195 0.000 0.624 182 A CB -1.189 18.013 19.000 0.337 0.000 0.822 182 A HN 0.944 nan 8.150 nan 0.000 0.444 183 K N 0.287 120.464 120.400 -0.371 0.000 2.032 183 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 183 K C 1.657 178.081 176.600 -0.293 0.000 1.048 183 K CA 2.045 57.839 56.287 -0.821 0.000 0.927 183 K CB -0.329 31.725 32.500 -0.744 0.000 0.712 183 K HN 0.455 nan 8.250 nan 0.000 0.441 184 N N -0.609 118.036 118.700 -0.091 0.000 2.244 184 N HA -0.134 4.605 4.740 -0.001 0.000 0.183 184 N C 1.533 177.081 175.510 0.063 0.000 1.016 184 N CA 0.926 53.975 53.050 -0.002 0.000 0.866 184 N CB -0.317 38.191 38.487 0.034 0.000 0.980 184 N HN 0.244 nan 8.380 nan 0.000 0.430 185 Y N 1.363 121.669 120.300 0.010 0.000 2.128 185 Y HA -0.129 4.420 4.550 -0.001 0.000 0.284 185 Y C 2.475 178.394 175.900 0.033 0.000 1.154 185 Y CA 1.872 60.005 58.100 0.054 0.000 1.149 185 Y CB -0.675 37.847 38.460 0.102 0.000 0.976 185 Y HN 0.069 nan 8.280 nan 0.000 0.505 186 G N -0.754 108.150 108.800 0.172 0.000 2.408 186 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 186 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 186 G C 1.756 176.714 174.900 0.097 0.000 1.150 186 G CA 0.792 45.971 45.100 0.130 0.000 0.776 186 G HN 0.326 nan 8.290 nan 0.000 0.542 187 R N 0.569 121.097 120.500 0.047 0.000 2.080 187 R HA -0.066 4.273 4.340 -0.001 0.000 0.236 187 R C 2.840 179.193 176.300 0.088 0.000 1.137 187 R CA 1.773 57.921 56.100 0.080 0.000 0.943 187 R CB -0.474 29.840 30.300 0.022 0.000 0.846 187 R HN 0.267 nan 8.270 nan 0.000 0.431 188 A N 0.208 123.033 122.820 0.008 0.000 1.902 188 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 188 A C 2.318 179.884 177.584 -0.030 0.000 1.181 188 A CA 1.679 53.694 52.037 -0.037 0.000 0.623 188 A CB -0.605 18.322 19.000 -0.122 0.000 0.818 188 A HN 0.256 nan 8.150 nan 0.000 0.443 189 V N -1.100 118.804 119.914 -0.016 0.000 2.261 189 V HA -0.301 3.819 4.120 -0.001 0.000 0.246 189 V C 2.400 178.542 176.094 0.081 0.000 1.047 189 V CA 2.241 64.560 62.300 0.033 0.000 1.015 189 V CB -1.102 30.730 31.823 0.014 0.000 0.642 189 V HN 0.751 nan 8.190 nan 0.000 0.446 190 Y N 1.488 121.796 120.300 0.013 0.000 2.128 190 Y HA -0.240 4.309 4.550 -0.001 0.000 0.284 190 Y C 2.551 178.459 175.900 0.012 0.000 1.154 190 Y CA 2.059 60.173 58.100 0.024 0.000 1.149 190 Y CB -0.364 38.116 38.460 0.033 0.000 0.976 190 Y HN 0.289 nan 8.280 nan 0.000 0.505 191 E N -0.432 119.564 120.200 -0.339 0.000 2.106 191 E HA -0.195 4.155 4.350 -0.001 0.000 0.192 191 E C 2.479 178.921 176.600 -0.263 0.000 0.984 191 E CA 1.298 57.447 56.400 -0.419 0.000 0.806 191 E CB -0.839 28.758 29.700 -0.172 0.000 0.750 191 E HN 0.555 nan 8.360 nan 0.000 0.458 192 C N 0.763 119.978 119.300 -0.143 0.000 2.442 192 C HA -0.090 4.370 4.460 -0.001 0.000 0.279 192 C C 2.875 177.807 174.990 -0.097 0.000 1.237 192 C CA 0.449 59.414 59.018 -0.089 0.000 1.722 192 C CB -1.170 26.549 27.740 -0.035 0.000 2.056 192 C HN 0.363 nan 8.230 nan 0.000 0.469 193 L N 1.252 122.429 121.223 -0.075 0.000 2.131 193 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 193 L C 2.846 179.659 176.870 -0.095 0.000 1.092 193 L CA 1.736 56.544 54.840 -0.053 0.000 0.759 193 L CB -0.737 41.331 42.059 0.015 0.000 0.903 193 L HN 0.503 nan 8.230 nan 0.000 0.435 194 R N 0.374 120.761 120.500 -0.188 0.000 2.235 194 R HA -0.038 4.301 4.340 -0.001 0.000 0.213 194 R C 1.833 178.047 176.300 -0.144 0.000 1.059 194 R CA 1.161 57.148 56.100 -0.188 0.000 0.997 194 R CB -0.550 29.525 30.300 -0.374 0.000 0.884 194 R HN 0.242 nan 8.270 nan 0.000 0.462 195 G N -0.471 108.243 108.800 -0.143 0.000 2.939 195 G HA2 0.267 4.227 3.960 -0.001 0.000 0.210 195 G HA3 0.267 4.227 3.960 -0.001 0.000 0.210 195 G C 0.865 175.712 174.900 -0.087 0.000 1.160 195 G CA 0.245 45.277 45.100 -0.114 0.000 0.770 195 G HN 0.557 nan 8.290 nan 0.000 0.543 196 G N -0.664 108.087 108.800 -0.081 0.000 2.273 196 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.162 196 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.162 196 G C 0.246 175.103 174.900 -0.073 0.000 1.006 196 G CA -0.390 44.668 45.100 -0.069 0.000 0.704 196 G HN 0.316 nan 8.290 nan 0.000 0.487 197 L N 1.509 122.690 121.223 -0.070 0.000 2.397 197 L HA 0.319 4.658 4.340 -0.001 0.000 0.271 197 L C 1.162 177.963 176.870 -0.116 0.000 1.148 197 L CA -0.603 54.200 54.840 -0.062 0.000 0.825 197 L CB 0.590 42.634 42.059 -0.024 0.000 1.117 197 L HN 0.025 nan 8.230 nan 0.000 0.456 198 D N 1.819 122.099 120.400 -0.199 0.000 2.149 198 D HA -0.007 4.632 4.640 -0.001 0.000 0.201 198 D C -0.079 175.909 176.300 -0.520 0.000 0.972 198 D CA 1.614 55.343 54.000 -0.452 0.000 0.835 198 D CB 0.232 40.596 40.800 -0.726 0.000 0.966 198 D HN 0.148 nan 8.370 nan 0.000 0.476 199 F N -0.271 119.667 119.950 -0.022 0.000 2.599 199 F HA 0.311 4.837 4.527 -0.001 0.000 0.311 199 F C 0.602 176.282 175.800 -0.201 0.000 1.076 199 F CA -1.069 56.867 58.000 -0.107 0.000 0.937 199 F CB 1.778 40.686 39.000 -0.153 0.000 1.282 199 F HN -0.338 nan 8.300 nan 0.000 0.460 203 D N 1.139 121.678 120.400 0.232 0.000 2.400 203 D HA -0.023 4.616 4.640 -0.001 0.000 0.238 203 D C 1.537 177.840 176.300 0.005 0.000 1.157 203 D CA 0.060 54.127 54.000 0.110 0.000 0.889 203 D CB 1.046 41.922 40.800 0.127 0.000 1.199 203 D HN 0.416 nan 8.370 nan 0.000 0.436 204 E N 2.488 122.574 120.200 -0.189 0.000 2.187 204 E HA -0.278 4.071 4.350 -0.001 0.000 0.199 204 E C 0.709 177.207 176.600 -0.171 0.000 1.004 204 E CA 1.366 57.531 56.400 -0.392 0.000 0.813 204 E CB -0.393 28.674 29.700 -1.056 0.000 0.736 204 E HN 0.507 nan 8.360 nan 0.000 0.468 205 N N 0.837 119.492 118.700 -0.075 0.000 2.280 205 N HA 0.011 4.750 4.740 -0.001 0.000 0.192 205 N C 0.053 175.603 175.510 0.066 0.000 1.109 205 N CA -0.086 52.959 53.050 -0.008 0.000 0.855 205 N CB 0.119 38.611 38.487 0.007 0.000 0.974 205 N HN -0.046 nan 8.380 nan 0.000 0.482 206 V N 2.014 121.982 119.914 0.091 0.000 2.397 206 V HA 0.141 4.260 4.120 -0.001 0.000 0.262 206 V C 0.319 176.464 176.094 0.084 0.000 1.047 206 V CA -0.050 62.323 62.300 0.123 0.000 1.003 206 V CB -0.634 31.267 31.823 0.130 0.000 1.037 206 V HN 0.320 nan 8.190 nan 0.000 0.480 207 N N 2.619 121.354 118.700 0.058 0.000 2.871 207 N HA 0.252 4.991 4.740 -0.001 0.000 0.204 207 N C -0.161 175.381 175.510 0.054 0.000 1.233 207 N CA -0.357 52.720 53.050 0.045 0.000 1.124 207 N CB 0.516 39.004 38.487 0.001 0.000 1.414 207 N HN 0.503 nan 8.380 nan 0.000 0.511 208 S N 0.066 115.770 115.700 0.006 0.000 2.619 208 S HA 0.479 4.949 4.470 -0.001 0.000 0.280 208 S C -1.771 172.752 174.600 -0.129 0.000 1.150 208 S CA -0.404 57.799 58.200 0.005 0.000 0.978 208 S CB 1.328 64.641 63.200 0.189 0.000 1.041 208 S HN 0.265 nan 8.310 nan 0.000 0.485 209 Q N 3.086 122.691 119.800 -0.325 0.000 2.511 209 Q HA 0.457 4.797 4.340 -0.001 0.000 0.289 209 Q C -2.136 173.587 176.000 -0.461 0.000 1.021 209 Q CA -1.718 53.818 55.803 -0.445 0.000 0.785 209 Q CB 1.827 30.089 28.738 -0.794 0.000 1.472 209 Q HN 0.271 nan 8.270 nan 0.000 0.411 210 P HA -0.184 nan 4.420 nan 0.000 0.216 210 P C 0.556 177.790 177.300 -0.110 0.000 1.150 210 P CA 1.394 64.417 63.100 -0.128 0.000 0.843 210 P CB 0.053 31.751 31.700 -0.003 0.000 0.787 211 F N -2.611 117.351 119.950 0.021 0.000 2.558 211 F HA 0.274 4.800 4.527 -0.001 0.000 0.298 211 F C 0.965 176.780 175.800 0.025 0.000 1.119 211 F CA 0.124 58.139 58.000 0.025 0.000 1.451 211 F CB -0.572 38.447 39.000 0.033 0.000 1.091 211 F HN -0.185 nan 8.300 nan 0.000 0.563 212 M N 1.371 120.697 119.600 -0.456 0.000 2.310 212 M HA 0.342 4.821 4.480 -0.001 0.000 0.242 212 M C -1.402 174.741 176.300 -0.262 0.000 1.000 212 M CA -0.547 54.633 55.300 -0.199 0.000 0.970 212 M CB 1.060 33.657 32.600 -0.005 0.000 2.191 212 M HN -0.203 nan 8.290 nan 0.000 0.470 213 R N 3.903 124.307 120.500 -0.160 0.000 2.490 213 R HA 0.204 4.543 4.340 -0.001 0.000 0.280 213 R C 1.108 177.318 176.300 -0.151 0.000 1.077 213 R CA -0.130 55.869 56.100 -0.168 0.000 1.065 213 R CB 0.517 30.693 30.300 -0.206 0.000 1.003 213 R HN 0.951 nan 8.270 nan 0.000 0.470 214 W N 4.490 125.679 121.300 -0.185 0.000 2.335 214 W HA -0.196 4.463 4.660 -0.001 0.000 0.311 214 W C 1.184 177.510 176.519 -0.322 0.000 1.213 214 W CA 0.817 58.020 57.345 -0.236 0.000 1.274 214 W CB -0.520 28.716 29.460 -0.372 0.000 1.148 214 W HN 0.564 nan 8.180 nan 0.000 0.498 215 R N 1.016 120.689 120.500 -1.378 0.000 2.075 215 R HA -0.141 4.199 4.340 -0.001 0.000 0.232 215 R C 1.966 177.997 176.300 -0.449 0.000 1.126 215 R CA 2.041 57.409 56.100 -1.220 0.000 0.963 215 R CB -0.435 28.929 30.300 -1.559 0.000 0.858 215 R HN -0.019 nan 8.270 nan 0.000 0.435 216 D N 0.077 120.276 120.400 -0.334 0.000 2.133 216 D HA -0.251 4.388 4.640 -0.001 0.000 0.192 216 D C 1.855 178.207 176.300 0.086 0.000 1.001 216 D CA 1.370 55.302 54.000 -0.113 0.000 0.844 216 D CB -0.264 40.533 40.800 -0.005 0.000 0.944 216 D HN 0.263 nan 8.370 nan 0.000 0.447 217 R N -0.312 120.279 120.500 0.151 0.000 2.073 217 R HA -0.156 4.183 4.340 -0.001 0.000 0.234 217 R C 2.375 178.889 176.300 0.358 0.000 1.134 217 R CA 1.110 57.375 56.100 0.276 0.000 0.952 217 R CB -0.382 30.049 30.300 0.218 0.000 0.850 217 R HN 0.029 nan 8.270 nan 0.000 0.433 218 F N 0.814 120.808 119.950 0.075 0.000 2.091 218 F HA -0.205 4.321 4.527 -0.001 0.000 0.299 218 F C 2.134 177.950 175.800 0.027 0.000 1.103 218 F CA 1.083 59.144 58.000 0.100 0.000 1.228 218 F CB -0.863 38.243 39.000 0.176 0.000 0.984 218 F HN 0.058 nan 8.300 nan 0.000 0.477 219 L N -1.568 119.724 121.223 0.114 0.000 2.056 219 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 219 L C 2.290 179.097 176.870 -0.105 0.000 1.078 219 L CA 1.529 56.318 54.840 -0.084 0.000 0.749 219 L CB -0.992 40.896 42.059 -0.286 0.000 0.901 219 L HN -0.040 nan 8.230 nan 0.000 0.433 220 F N -1.647 118.336 119.950 0.056 0.000 2.206 220 F HA -0.130 4.397 4.527 -0.001 0.000 0.298 220 F C 2.384 178.209 175.800 0.042 0.000 1.090 220 F CA 0.878 58.906 58.000 0.045 0.000 1.323 220 F CB -0.934 38.102 39.000 0.060 0.000 1.028 220 F HN -0.202 nan 8.300 nan 0.000 0.492 221 V N -0.163 119.871 119.914 0.200 0.000 2.343 221 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 221 V C 2.589 178.724 176.094 0.068 0.000 1.051 221 V CA 1.702 64.032 62.300 0.049 0.000 1.036 221 V CB -1.268 30.471 31.823 -0.141 0.000 0.654 221 V HN 0.338 nan 8.190 nan 0.000 0.451 222 A N -0.412 122.455 122.820 0.077 0.000 1.908 222 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 222 A C 2.179 179.828 177.584 0.109 0.000 1.181 222 A CA 1.792 53.882 52.037 0.088 0.000 0.627 222 A CB -0.447 18.591 19.000 0.064 0.000 0.818 222 A HN 0.534 nan 8.150 nan 0.000 0.445 223 E N -0.092 120.160 120.200 0.088 0.000 2.085 223 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 223 E C 2.323 179.014 176.600 0.151 0.000 0.994 223 E CA 1.335 57.791 56.400 0.094 0.000 0.801 223 E CB -0.603 29.149 29.700 0.087 0.000 0.743 223 E HN 0.606 nan 8.360 nan 0.000 0.453 224 A N 1.081 123.994 122.820 0.155 0.000 1.897 224 A HA -0.090 4.229 4.320 -0.001 0.000 0.215 224 A C 2.342 180.055 177.584 0.215 0.000 1.181 224 A CA 0.792 52.938 52.037 0.182 0.000 0.620 224 A CB -0.571 18.543 19.000 0.189 0.000 0.821 224 A HN 0.145 nan 8.150 nan 0.000 0.443 225 I N -1.835 118.844 120.570 0.182 0.000 2.127 225 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 225 I C 2.491 178.717 176.117 0.182 0.000 1.075 225 I CA 2.102 63.508 61.300 0.177 0.000 1.334 225 I CB -0.462 37.640 38.000 0.170 0.000 1.040 225 I HN 0.565 nan 8.210 nan 0.000 0.405 226 Y N 1.684 122.028 120.300 0.073 0.000 2.145 226 Y HA -0.305 4.244 4.550 -0.001 0.000 0.286 226 Y C 2.679 178.611 175.900 0.055 0.000 1.145 226 Y CA 1.964 60.097 58.100 0.054 0.000 1.148 226 Y CB -0.150 38.332 38.460 0.036 0.000 0.981 226 Y HN -0.029 nan 8.280 nan 0.000 0.507 227 K N 0.083 120.619 120.400 0.227 0.000 2.057 227 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 227 K C 2.216 178.902 176.600 0.143 0.000 1.049 227 K CA 1.226 57.579 56.287 0.111 0.000 0.931 227 K CB -0.407 32.063 32.500 -0.050 0.000 0.714 227 K HN 0.400 nan 8.250 nan 0.000 0.440 228 A N 1.022 123.995 122.820 0.256 0.000 1.930 228 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 228 A C 2.071 179.689 177.584 0.058 0.000 1.175 228 A CA 1.607 53.773 52.037 0.215 0.000 0.627 228 A CB -0.585 18.522 19.000 0.179 0.000 0.815 228 A HN 0.557 nan 8.150 nan 0.000 0.443 229 Q N -0.546 119.256 119.800 0.003 0.000 2.084 229 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 229 Q C 2.120 178.057 176.000 -0.105 0.000 0.978 229 Q CA 1.665 57.431 55.803 -0.061 0.000 0.844 229 Q CB -0.327 28.359 28.738 -0.085 0.000 0.898 229 Q HN 0.609 nan 8.270 nan 0.000 0.426 230 A N 0.446 123.162 122.820 -0.174 0.000 1.929 230 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 230 A C 1.867 179.413 177.584 -0.064 0.000 1.176 230 A CA 1.413 53.346 52.037 -0.174 0.000 0.628 230 A CB -0.541 18.290 19.000 -0.282 0.000 0.816 230 A HN 0.599 nan 8.150 nan 0.000 0.444 231 E N -0.183 120.013 120.200 -0.007 0.000 2.072 231 E HA -0.166 4.183 4.350 -0.001 0.000 0.191 231 E C 1.988 178.594 176.600 0.009 0.000 0.985 231 E CA 1.809 58.228 56.400 0.033 0.000 0.801 231 E CB -0.071 29.697 29.700 0.114 0.000 0.750 231 E HN 0.708 nan 8.360 nan 0.000 0.452 232 T N -3.787 110.765 114.554 -0.004 0.000 3.051 232 T HA 0.225 4.575 4.350 -0.001 0.000 0.255 232 T C 1.536 176.222 174.700 -0.023 0.000 1.085 232 T CA 0.623 62.713 62.100 -0.016 0.000 1.109 232 T CB 0.424 69.276 68.868 -0.026 0.000 0.921 232 T HN 0.335 nan 8.240 nan 0.000 0.488 233 G N 1.164 109.945 108.800 -0.032 0.000 2.148 233 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.254 233 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.254 233 G C -0.278 174.601 174.900 -0.036 0.000 0.981 233 G CA 0.243 45.323 45.100 -0.033 0.000 0.670 233 G HN 0.674 nan 8.290 nan 0.000 0.528 234 E N -0.705 119.469 120.200 -0.043 0.000 2.256 234 E HA 0.519 4.868 4.350 -0.001 0.000 0.267 234 E C 0.078 176.642 176.600 -0.061 0.000 0.892 234 E CA -1.103 55.265 56.400 -0.053 0.000 0.775 234 E CB 2.594 32.257 29.700 -0.062 0.000 1.207 234 E HN 0.055 nan 8.360 nan 0.000 0.420 235 V N 3.771 123.645 119.914 -0.067 0.000 2.540 235 V HA 0.001 4.120 4.120 -0.001 0.000 0.297 235 V C 0.227 176.271 176.094 -0.084 0.000 1.024 235 V CA 0.462 62.726 62.300 -0.060 0.000 1.105 235 V CB -0.011 31.778 31.823 -0.057 0.000 0.938 235 V HN 0.486 nan 8.190 nan 0.000 0.482 236 K N 3.229 123.609 120.400 -0.032 0.000 2.281 236 K HA 0.850 5.170 4.320 -0.001 0.000 0.242 236 K C 0.076 176.738 176.600 0.102 0.000 0.971 236 K CA -0.413 55.867 56.287 -0.013 0.000 0.834 236 K CB 2.364 34.879 32.500 0.025 0.000 1.181 236 K HN 0.831 nan 8.250 nan 0.000 0.435 237 G N 0.047 108.976 108.800 0.215 0.000 2.684 237 G HA2 0.400 4.359 3.960 -0.001 0.000 0.290 237 G HA3 0.400 4.359 3.960 -0.001 0.000 0.290 237 G C -1.935 173.216 174.900 0.418 0.000 1.425 237 G CA -0.275 45.057 45.100 0.387 0.000 0.822 237 G HN 0.556 nan 8.290 nan 0.000 0.482 238 H N 0.037 119.230 119.070 0.204 0.000 2.966 238 H HA 0.346 4.902 4.556 -0.001 0.000 0.347 238 H C -1.312 174.064 175.328 0.081 0.000 1.048 238 H CA -0.600 55.486 56.048 0.063 0.000 1.295 238 H CB 1.455 31.253 29.762 0.059 0.000 1.744 238 H HN 0.375 nan 8.280 nan 0.000 0.513 239 Y N 5.414 125.479 120.300 -0.392 0.000 2.624 239 Y HA 0.166 4.716 4.550 -0.001 0.000 0.354 239 Y C 0.685 176.491 175.900 -0.156 0.000 1.051 239 Y CA -0.720 57.218 58.100 -0.271 0.000 1.377 239 Y CB -0.461 37.788 38.460 -0.352 0.000 1.168 239 Y HN 0.311 nan 8.280 nan 0.000 0.525 240 L N 3.722 124.991 121.223 0.077 0.000 2.331 240 L HA 0.186 4.526 4.340 -0.001 0.000 0.278 240 L C 0.597 177.469 176.870 0.004 0.000 1.106 240 L CA -0.054 54.725 54.840 -0.101 0.000 0.824 240 L CB 0.521 42.158 42.059 -0.704 0.000 1.142 240 L HN 0.636 nan 8.230 nan 0.000 0.443 241 N N 1.707 120.490 118.700 0.138 0.000 2.430 241 N HA 0.224 4.963 4.740 -0.001 0.000 0.265 241 N C 0.496 176.146 175.510 0.233 0.000 1.100 241 N CA -0.104 53.057 53.050 0.185 0.000 0.961 241 N CB 1.163 39.750 38.487 0.167 0.000 1.075 241 N HN 0.764 nan 8.380 nan 0.000 0.478 242 A N 2.630 125.544 122.820 0.157 0.000 2.308 242 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 242 A C 0.651 178.256 177.584 0.035 0.000 1.216 242 A CA -0.022 52.051 52.037 0.059 0.000 0.864 242 A CB 0.038 19.035 19.000 -0.005 0.000 0.902 242 A HN 0.592 nan 8.150 nan 0.000 0.499 243 T N 1.888 116.524 114.554 0.137 0.000 2.866 243 T HA 0.430 4.780 4.350 -0.001 0.000 0.293 243 T C 0.232 174.932 174.700 0.001 0.000 1.005 243 T CA 0.972 63.150 62.100 0.131 0.000 1.162 243 T CB 0.515 69.407 68.868 0.041 0.000 0.968 243 T HN 0.722 nan 8.240 nan 0.000 0.530 244 A N 2.557 125.369 122.820 -0.013 0.000 2.568 244 A HA 0.808 5.127 4.320 -0.001 0.000 0.291 244 A C 1.278 178.833 177.584 -0.049 0.000 1.159 244 A CA -0.291 51.700 52.037 -0.076 0.000 0.679 244 A CB 0.632 19.538 19.000 -0.156 0.000 1.285 244 A HN 0.746 nan 8.150 nan 0.000 0.428 245 G N -0.814 107.951 108.800 -0.058 0.000 2.464 245 G HA2 0.355 4.314 3.960 -0.001 0.000 0.217 245 G HA3 0.355 4.314 3.960 -0.001 0.000 0.217 245 G C 0.665 175.542 174.900 -0.038 0.000 1.138 245 G CA 1.755 46.831 45.100 -0.041 0.000 0.793 245 G HN 1.624 nan 8.290 nan 0.000 0.539 246 T N -4.365 110.157 114.554 -0.053 0.000 2.896 246 T HA 0.287 4.637 4.350 -0.001 0.000 0.297 246 T C 0.879 175.538 174.700 -0.068 0.000 1.108 246 T CA -0.258 61.812 62.100 -0.050 0.000 1.004 246 T CB 1.363 70.202 68.868 -0.048 0.000 1.159 246 T HN -0.089 nan 8.240 nan 0.000 0.499 247 C N 0.714 119.978 119.300 -0.060 0.000 2.413 247 C HA -0.022 4.437 4.460 -0.001 0.000 0.277 247 C C 2.602 177.527 174.990 -0.108 0.000 1.265 247 C CA 0.975 59.944 59.018 -0.081 0.000 1.752 247 C CB -1.345 26.359 27.740 -0.060 0.000 1.998 247 C HN 1.011 nan 8.230 nan 0.000 0.489 248 E N 0.755 120.901 120.200 -0.091 0.000 2.072 248 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 248 E C 2.259 178.778 176.600 -0.134 0.000 0.985 248 E CA 0.889 57.231 56.400 -0.097 0.000 0.801 248 E CB -0.274 29.387 29.700 -0.064 0.000 0.750 248 E HN 0.492 nan 8.360 nan 0.000 0.452 249 E N 0.272 120.387 120.200 -0.142 0.000 2.047 249 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 249 E C 2.009 178.426 176.600 -0.305 0.000 0.987 249 E CA 0.783 57.056 56.400 -0.213 0.000 0.799 249 E CB -0.317 29.270 29.700 -0.189 0.000 0.752 249 E HN 0.303 nan 8.360 nan 0.000 0.449 250 M N -0.210 119.248 119.600 -0.238 0.000 2.073 250 M HA -0.236 4.244 4.480 -0.001 0.000 0.258 250 M C 1.973 178.094 176.300 -0.298 0.000 1.070 250 M CA 1.576 56.727 55.300 -0.249 0.000 1.103 250 M CB -0.049 32.434 32.600 -0.194 0.000 1.321 250 M HN 0.051 nan 8.290 nan 0.000 0.405 251 M N -0.097 119.333 119.600 -0.284 0.000 2.117 251 M HA -0.191 4.288 4.480 -0.001 0.000 0.262 251 M C 2.034 178.135 176.300 -0.332 0.000 1.065 251 M CA 1.696 56.785 55.300 -0.352 0.000 1.114 251 M CB -1.275 31.151 32.600 -0.290 0.000 1.361 251 M HN 0.285 nan 8.290 nan 0.000 0.408 252 K N 0.001 120.241 120.400 -0.266 0.000 2.074 252 K HA -0.178 4.141 4.320 -0.001 0.000 0.209 252 K C 2.140 178.562 176.600 -0.297 0.000 1.048 252 K CA 1.586 57.747 56.287 -0.210 0.000 0.926 252 K CB 0.022 32.421 32.500 -0.168 0.000 0.713 252 K HN 0.271 nan 8.250 nan 0.000 0.444 253 R N -0.472 119.693 120.500 -0.558 0.000 2.066 253 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 253 R C 2.378 178.652 176.300 -0.044 0.000 1.131 253 R CA 1.165 56.882 56.100 -0.638 0.000 0.955 253 R CB -0.326 29.499 30.300 -0.793 0.000 0.851 253 R HN 0.187 nan 8.270 nan 0.000 0.432 254 A N 1.234 123.975 122.820 -0.131 0.000 1.908 254 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 254 A C 1.442 179.036 177.584 0.016 0.000 1.181 254 A CA 0.955 52.951 52.037 -0.068 0.000 0.627 254 A CB -0.545 18.265 19.000 -0.317 0.000 0.818 254 A HN 0.062 nan 8.150 nan 0.000 0.445 258 K N 0.774 121.301 120.400 0.212 0.000 2.032 258 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 258 K C 1.777 178.462 176.600 0.142 0.000 1.048 258 K CA 1.906 58.301 56.287 0.180 0.000 0.927 258 K CB -0.166 32.474 32.500 0.233 0.000 0.712 258 K HN 0.577 nan 8.250 nan 0.000 0.441 259 E N 0.668 120.958 120.200 0.149 0.000 2.118 259 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 259 E C 1.989 178.648 176.600 0.097 0.000 0.992 259 E CA 0.994 57.461 56.400 0.112 0.000 0.804 259 E CB -0.051 29.714 29.700 0.108 0.000 0.741 259 E HN 0.377 nan 8.360 nan 0.000 0.458 260 L N -0.450 120.845 121.223 0.119 0.000 2.465 260 L HA 0.050 4.390 4.340 -0.001 0.000 0.224 260 L C 1.623 178.547 176.870 0.089 0.000 1.145 260 L CA 0.550 55.449 54.840 0.098 0.000 0.834 260 L CB -0.144 41.990 42.059 0.124 0.000 0.944 260 L HN 0.424 nan 8.230 nan 0.000 0.451 261 G N 0.546 109.402 108.800 0.094 0.000 2.155 261 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.257 261 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.257 261 G C 0.447 175.404 174.900 0.096 0.000 0.983 261 G CA 0.329 45.482 45.100 0.088 0.000 0.676 261 G HN 0.313 nan 8.290 nan 0.000 0.528 262 V N -1.418 118.557 119.914 0.102 0.000 2.637 262 V HA 0.573 4.693 4.120 -0.001 0.000 0.296 262 V C 0.018 176.170 176.094 0.097 0.000 1.046 262 V CA -0.722 61.641 62.300 0.105 0.000 1.066 262 V CB 1.172 33.050 31.823 0.093 0.000 0.968 262 V HN 0.100 nan 8.190 nan 0.000 0.483 263 P HA 0.216 nan 4.420 nan 0.000 0.236 263 P C 0.151 177.486 177.300 0.058 0.000 1.177 263 P CA 0.716 63.865 63.100 0.081 0.000 0.773 263 P CB 0.407 32.170 31.700 0.106 0.000 0.878 264 I N -0.210 120.404 120.570 0.074 0.000 2.752 264 I HA 0.388 4.557 4.170 -0.001 0.000 0.295 264 I C -1.145 174.984 176.117 0.021 0.000 1.219 264 I CA -1.645 59.660 61.300 0.007 0.000 1.030 264 I CB 2.349 40.317 38.000 -0.053 0.000 1.259 264 I HN -0.264 nan 8.210 nan 0.000 0.423 265 I N 4.281 124.837 120.570 -0.023 0.000 3.206 265 I HA 0.681 4.851 4.170 -0.001 0.000 0.313 265 I C -0.893 175.218 176.117 -0.008 0.000 1.103 265 I CA -0.988 60.318 61.300 0.011 0.000 0.985 265 I CB 2.184 40.209 38.000 0.042 0.000 1.240 265 I HN 0.690 nan 8.210 nan 0.000 0.464 266 M N 1.424 121.069 119.600 0.076 0.000 2.690 266 M HA 0.656 5.135 4.480 -0.001 0.000 0.302 266 M C -1.457 174.958 176.300 0.191 0.000 1.234 266 M CA -0.566 54.816 55.300 0.136 0.000 0.853 266 M CB 2.199 34.950 32.600 0.252 0.000 1.748 266 M HN 0.779 nan 8.290 nan 0.000 0.469 267 H N -0.265 118.841 119.070 0.060 0.000 2.954 267 H HA 0.432 4.987 4.556 -0.001 0.000 0.361 267 H C -2.005 173.367 175.328 0.073 0.000 1.122 267 H CA -0.591 55.481 56.048 0.039 0.000 1.217 267 H CB 1.696 31.463 29.762 0.009 0.000 1.776 267 H HN 0.758 nan 8.280 nan 0.000 0.533 268 D N 5.071 125.221 120.400 -0.417 0.000 2.422 268 D HA -0.003 4.637 4.640 -0.001 0.000 0.227 268 D C 0.800 176.762 176.300 -0.562 0.000 1.190 268 D CA -0.154 53.654 54.000 -0.321 0.000 0.905 268 D CB -0.014 40.646 40.800 -0.232 0.000 1.034 268 D HN 0.638 nan 8.370 nan 0.000 0.507 269 Y N 1.274 121.286 120.300 -0.481 0.000 2.352 269 Y HA -0.025 4.525 4.550 -0.001 0.000 0.292 269 Y C 1.308 176.912 175.900 -0.494 0.000 1.136 269 Y CA 0.807 58.636 58.100 -0.452 0.000 1.227 269 Y CB -0.399 37.888 38.460 -0.290 0.000 0.991 269 Y HN 0.241 nan 8.280 nan 0.000 0.545 270 L N 0.357 121.056 121.223 -0.874 0.000 2.168 270 L HA -0.040 4.299 4.340 -0.001 0.000 0.203 270 L C 2.650 179.269 176.870 -0.417 0.000 1.078 270 L CA 1.416 55.786 54.840 -0.782 0.000 0.780 270 L CB -0.753 40.870 42.059 -0.726 0.000 0.939 270 L HN 0.395 nan 8.230 nan 0.000 0.451 271 T N -3.208 111.156 114.554 -0.317 0.000 2.942 271 T HA -0.027 4.323 4.350 -0.001 0.000 0.265 271 T C 1.886 176.481 174.700 -0.175 0.000 1.062 271 T CA 0.887 62.864 62.100 -0.205 0.000 1.139 271 T CB -0.595 68.178 68.868 -0.157 0.000 0.883 271 T HN 0.323 nan 8.240 nan 0.000 0.468 272 G N 1.463 110.129 108.800 -0.224 0.000 2.404 272 G HA2 0.427 4.386 3.960 -0.001 0.000 0.214 272 G HA3 0.427 4.386 3.960 -0.001 0.000 0.214 272 G C 0.845 175.717 174.900 -0.047 0.000 1.189 272 G CA 0.257 45.305 45.100 -0.088 0.000 0.789 272 G HN 1.274 nan 8.290 nan 0.000 0.533 273 G N -2.044 106.674 108.800 -0.137 0.000 2.576 273 G HA2 0.017 3.977 3.960 -0.001 0.000 0.686 273 G HA3 0.017 3.977 3.960 -0.001 0.000 0.686 273 G C 0.115 174.972 174.900 -0.071 0.000 1.242 273 G CA -0.171 44.837 45.100 -0.154 0.000 0.819 273 G HN 0.087 nan 8.290 nan 0.000 0.655 274 F N 0.693 120.652 119.950 0.015 0.000 2.161 274 F HA -0.054 4.473 4.527 -0.001 0.000 0.300 274 F C 3.108 178.932 175.800 0.041 0.000 1.089 274 F CA 2.399 60.416 58.000 0.028 0.000 1.282 274 F CB -0.609 38.353 39.000 -0.063 0.000 1.010 274 F HN 0.561 nan 8.300 nan 0.000 0.485 275 T N -0.221 114.454 114.554 0.203 0.000 2.674 275 T HA -0.185 4.164 4.350 -0.001 0.000 0.265 275 T C 2.323 177.072 174.700 0.081 0.000 1.039 275 T CA 1.438 63.611 62.100 0.122 0.000 1.150 275 T CB -0.733 68.187 68.868 0.086 0.000 0.864 275 T HN 0.285 nan 8.240 nan 0.000 0.427 276 A N 2.102 124.963 122.820 0.069 0.000 1.877 276 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 276 A C 2.268 179.840 177.584 -0.020 0.000 1.186 276 A CA 1.747 53.794 52.037 0.016 0.000 0.620 276 A CB -0.872 18.154 19.000 0.043 0.000 0.822 276 A HN 0.544 nan 8.150 nan 0.000 0.443 277 N N -0.601 118.167 118.700 0.113 0.000 2.120 277 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 277 N C 1.595 177.142 175.510 0.061 0.000 1.024 277 N CA 2.017 55.136 53.050 0.116 0.000 0.852 277 N CB -0.161 38.498 38.487 0.286 0.000 1.003 277 N HN 0.459 nan 8.380 nan 0.000 0.424 278 T N -0.121 114.493 114.554 0.101 0.000 2.821 278 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 278 T C 2.117 176.835 174.700 0.031 0.000 1.046 278 T CA 1.085 63.232 62.100 0.079 0.000 1.139 278 T CB -0.236 68.693 68.868 0.102 0.000 0.871 278 T HN 0.189 nan 8.240 nan 0.000 0.454 279 S N 1.259 116.966 115.700 0.011 0.000 2.356 279 S HA -0.036 4.434 4.470 -0.001 0.000 0.223 279 S C 1.932 176.531 174.600 -0.001 0.000 1.032 279 S CA 0.727 58.926 58.200 -0.001 0.000 1.005 279 S CB -0.475 62.710 63.200 -0.024 0.000 0.867 279 S HN 0.252 nan 8.310 nan 0.000 0.449 280 L N 1.832 123.016 121.223 -0.065 0.000 2.046 280 L HA 0.004 4.344 4.340 -0.001 0.000 0.208 280 L C 2.353 179.235 176.870 0.020 0.000 1.077 280 L CA 1.858 56.655 54.840 -0.071 0.000 0.747 280 L CB -1.061 40.842 42.059 -0.260 0.000 0.896 280 L HN 0.249 nan 8.230 nan 0.000 0.432 281 A N -0.271 122.545 122.820 -0.006 0.000 1.908 281 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 281 A C 2.274 179.849 177.584 -0.015 0.000 1.181 281 A CA 2.175 54.205 52.037 -0.012 0.000 0.627 281 A CB -0.906 18.084 19.000 -0.018 0.000 0.818 281 A HN 0.504 nan 8.150 nan 0.000 0.445 282 I N -2.075 118.497 120.570 0.004 0.000 2.226 282 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 282 I C 2.470 178.589 176.117 0.004 0.000 1.100 282 I CA 1.851 63.148 61.300 -0.005 0.000 1.374 282 I CB -0.436 37.569 38.000 0.008 0.000 1.057 282 I HN 0.553 nan 8.210 nan 0.000 0.413 283 Y N 0.992 121.263 120.300 -0.048 0.000 2.165 283 Y HA -0.330 4.219 4.550 -0.001 0.000 0.286 283 Y C 2.712 178.597 175.900 -0.025 0.000 1.155 283 Y CA 1.695 59.774 58.100 -0.036 0.000 1.164 283 Y CB -0.411 38.025 38.460 -0.041 0.000 0.978 283 Y HN 0.190 nan 8.280 nan 0.000 0.513 284 C N 0.110 119.435 119.300 0.042 0.000 2.446 284 C HA -0.120 4.340 4.460 -0.001 0.000 0.277 284 C C 2.729 177.665 174.990 -0.091 0.000 1.275 284 C CA 1.338 60.358 59.018 0.004 0.000 1.727 284 C CB -1.204 26.573 27.740 0.061 0.000 2.010 284 C HN 0.577 nan 8.230 nan 0.000 0.486 285 R N 1.837 122.237 120.500 -0.167 0.000 2.091 285 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 285 R C 1.412 177.615 176.300 -0.162 0.000 1.136 285 R CA 2.031 57.991 56.100 -0.234 0.000 0.959 285 R CB -0.831 29.351 30.300 -0.196 0.000 0.856 285 R HN 0.442 nan 8.270 nan 0.000 0.437 286 D N -0.514 119.775 120.400 -0.185 0.000 2.312 286 D HA -0.031 4.608 4.640 -0.001 0.000 0.211 286 D C 0.388 176.557 176.300 -0.217 0.000 0.964 286 D CA 0.824 54.712 54.000 -0.186 0.000 0.877 286 D CB 0.046 40.727 40.800 -0.199 0.000 0.924 286 D HN 0.356 nan 8.370 nan 0.000 0.515 287 N N -0.870 117.669 118.700 -0.269 0.000 2.160 287 N HA 0.119 4.858 4.740 -0.001 0.000 0.226 287 N C 0.847 176.318 175.510 -0.064 0.000 1.256 287 N CA 0.362 53.272 53.050 -0.233 0.000 0.890 287 N CB 1.950 40.143 38.487 -0.490 0.000 1.116 287 N HN 0.064 nan 8.380 nan 0.000 0.517 288 G N 1.660 110.486 108.800 0.042 0.000 2.179 288 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.257 288 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.257 288 G C -0.037 174.925 174.900 0.104 0.000 1.010 288 G CA 0.063 45.258 45.100 0.158 0.000 0.736 288 G HN 0.269 nan 8.290 nan 0.000 0.513 289 L N 0.366 121.685 121.223 0.159 0.000 2.290 289 L HA 0.436 4.775 4.340 -0.001 0.000 0.284 289 L C 1.241 178.197 176.870 0.144 0.000 1.078 289 L CA -0.798 54.108 54.840 0.111 0.000 0.815 289 L CB 0.888 43.020 42.059 0.122 0.000 1.162 289 L HN 0.090 nan 8.230 nan 0.000 0.435 290 L N 4.273 125.485 121.223 -0.018 0.000 2.439 290 L HA 0.163 4.502 4.340 -0.001 0.000 0.269 290 L C -0.298 176.510 176.870 -0.102 0.000 1.179 290 L CA -0.168 54.636 54.840 -0.060 0.000 0.828 290 L CB 0.767 42.723 42.059 -0.173 0.000 1.106 290 L HN 0.394 nan 8.230 nan 0.000 0.467 291 L N 3.051 124.182 121.223 -0.153 0.000 2.377 291 L HA 0.339 4.678 4.340 -0.001 0.000 0.270 291 L C -0.596 176.086 176.870 -0.313 0.000 0.991 291 L CA -0.262 54.479 54.840 -0.166 0.000 0.851 291 L CB 0.998 43.016 42.059 -0.070 0.000 1.218 291 L HN 0.469 nan 8.230 nan 0.000 0.420 292 H N 5.353 124.117 119.070 -0.509 0.000 2.620 292 H HA 0.558 5.113 4.556 -0.001 0.000 0.313 292 H C -0.807 174.405 175.328 -0.194 0.000 1.075 292 H CA -0.453 55.256 56.048 -0.565 0.000 1.397 292 H CB 0.763 29.897 29.762 -1.047 0.000 1.446 292 H HN 0.499 nan 8.280 nan 0.000 0.493 293 I N 5.925 126.162 120.570 -0.554 0.000 2.339 293 I HA 0.108 4.277 4.170 -0.001 0.000 0.290 293 I C 0.174 176.120 176.117 -0.285 0.000 0.994 293 I CA -0.402 60.723 61.300 -0.292 0.000 1.191 293 I CB 0.748 38.572 38.000 -0.295 0.000 1.343 293 I HN 0.725 nan 8.210 nan 0.000 0.458 294 H N 7.626 126.604 119.070 -0.153 0.000 2.502 294 H HA 0.314 4.869 4.556 -0.001 0.000 0.327 294 H C 0.397 175.664 175.328 -0.102 0.000 1.099 294 H CA -0.350 55.553 56.048 -0.241 0.000 1.323 294 H CB 1.443 31.114 29.762 -0.152 0.000 1.450 294 H HN 0.587 nan 8.280 nan 0.000 0.502 295 R N 3.054 123.326 120.500 -0.380 0.000 2.586 295 R HA 0.406 4.746 4.340 -0.001 0.000 0.306 295 R C 0.162 176.470 176.300 0.013 0.000 1.079 295 R CA -0.419 55.655 56.100 -0.042 0.000 1.083 295 R CB 0.009 30.265 30.300 -0.074 0.000 1.306 295 R HN 0.398 nan 8.270 nan 0.000 0.567 296 A N 1.713 124.656 122.820 0.205 0.000 2.615 296 A HA -0.044 4.276 4.320 -0.001 0.000 0.240 296 A C 0.999 178.581 177.584 -0.003 0.000 1.003 296 A CA 1.226 53.362 52.037 0.165 0.000 0.778 296 A CB -0.276 18.784 19.000 0.100 0.000 0.907 296 A HN 0.878 nan 8.150 nan 0.000 0.507 297 M N 0.326 119.913 119.600 -0.022 0.000 2.995 297 M HA -0.325 4.155 4.480 -0.001 0.000 0.207 297 M C 1.105 177.342 176.300 -0.105 0.000 0.593 297 M CA 2.054 57.301 55.300 -0.088 0.000 0.791 297 M CB -2.030 30.503 32.600 -0.112 0.000 2.827 297 M HN 1.303 nan 8.290 nan 0.000 0.293 298 H N -0.583 118.419 119.070 -0.114 0.000 2.353 298 H HA 0.116 4.671 4.556 -0.001 0.000 0.298 298 H C 1.726 177.023 175.328 -0.052 0.000 1.103 298 H CA 2.238 58.249 56.048 -0.061 0.000 1.293 298 H CB -0.633 29.132 29.762 0.005 0.000 1.372 298 H HN 0.517 nan 8.280 nan 0.000 0.501 299 A N 1.103 123.353 122.820 -0.950 0.000 2.067 299 A HA -0.023 4.297 4.320 -0.001 0.000 0.219 299 A C 2.547 179.969 177.584 -0.269 0.000 1.158 299 A CA 1.117 52.770 52.037 -0.641 0.000 0.661 299 A CB -0.754 17.873 19.000 -0.622 0.000 0.801 299 A HN 0.369 nan 8.150 nan 0.000 0.452 300 V N -0.265 119.529 119.914 -0.200 0.000 2.469 300 V HA -0.260 3.860 4.120 -0.001 0.000 0.251 300 V C 2.230 178.290 176.094 -0.056 0.000 1.064 300 V CA 2.192 64.431 62.300 -0.102 0.000 1.066 300 V CB -0.507 31.266 31.823 -0.083 0.000 0.667 300 V HN 0.617 nan 8.190 nan 0.000 0.461 301 I N 0.411 120.947 120.570 -0.055 0.000 2.927 301 I HA -0.020 4.150 4.170 -0.001 0.000 0.268 301 I C 1.773 177.894 176.117 0.007 0.000 1.153 301 I CA 1.139 62.433 61.300 -0.011 0.000 1.459 301 I CB -0.049 37.953 38.000 0.004 0.000 1.149 301 I HN 0.455 nan 8.210 nan 0.000 0.443 302 D N -0.517 119.875 120.400 -0.014 0.000 2.433 302 D HA -0.034 4.606 4.640 -0.001 0.000 0.211 302 D C 1.880 178.164 176.300 -0.028 0.000 1.114 302 D CA 0.005 54.004 54.000 -0.000 0.000 0.837 302 D CB 0.004 40.843 40.800 0.065 0.000 0.984 302 D HN -0.104 nan 8.370 nan 0.000 0.505 303 R N 0.345 120.820 120.500 -0.042 0.000 2.066 303 R HA 0.020 4.359 4.340 -0.001 0.000 0.232 303 R C 0.492 176.810 176.300 0.029 0.000 1.131 303 R CA 1.271 57.355 56.100 -0.027 0.000 0.955 303 R CB -0.233 30.034 30.300 -0.054 0.000 0.851 303 R HN 0.098 nan 8.270 nan 0.000 0.432 304 Q N 0.338 120.170 119.800 0.053 0.000 2.259 304 Q HA 0.084 4.424 4.340 -0.001 0.000 0.249 304 Q C 0.443 176.511 176.000 0.113 0.000 0.914 304 Q CA 0.006 55.858 55.803 0.082 0.000 0.904 304 Q CB 1.261 30.053 28.738 0.090 0.000 1.213 304 Q HN 0.230 nan 8.270 nan 0.000 0.428 305 R N 2.080 122.647 120.500 0.112 0.000 2.115 305 R HA -0.138 4.201 4.340 -0.001 0.000 0.230 305 R C 1.296 177.670 176.300 0.124 0.000 1.111 305 R CA 1.673 57.848 56.100 0.126 0.000 0.976 305 R CB 0.280 30.643 30.300 0.104 0.000 0.870 305 R HN 0.659 nan 8.270 nan 0.000 0.445 306 N N -1.203 117.574 118.700 0.128 0.000 2.392 306 N HA -0.094 4.645 4.740 -0.001 0.000 0.177 306 N C -0.395 175.238 175.510 0.205 0.000 1.066 306 N CA 0.575 53.706 53.050 0.136 0.000 0.895 306 N CB 0.161 38.718 38.487 0.116 0.000 0.988 306 N HN 0.257 nan 8.380 nan 0.000 0.457 307 H N -1.485 117.653 119.070 0.112 0.000 3.086 307 H HA 0.555 5.110 4.556 -0.001 0.000 0.353 307 H C 0.080 175.511 175.328 0.170 0.000 1.134 307 H CA 0.380 56.524 56.048 0.160 0.000 1.248 307 H CB 1.415 31.258 29.762 0.136 0.000 1.878 307 H HN 0.304 nan 8.280 nan 0.000 0.527 308 G N 2.481 111.239 108.800 -0.070 0.000 2.250 308 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.196 308 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.196 308 G C -1.524 173.385 174.900 0.015 0.000 1.308 308 G CA -0.304 44.789 45.100 -0.012 0.000 1.207 308 G HN 0.645 nan 8.290 nan 0.000 0.505 309 I N 0.929 121.496 120.570 -0.005 0.000 2.499 309 I HA 0.343 4.513 4.170 -0.001 0.000 0.288 309 I C 0.219 176.378 176.117 0.069 0.000 1.048 309 I CA -0.885 60.420 61.300 0.009 0.000 1.062 309 I CB 2.023 39.983 38.000 -0.068 0.000 1.238 309 I HN 0.674 nan 8.210 nan 0.000 0.426 310 H N 4.731 123.819 119.070 0.031 0.000 2.871 310 H HA -0.018 4.538 4.556 -0.001 0.000 0.355 310 H C 0.515 175.903 175.328 0.101 0.000 1.092 310 H CA 0.728 56.829 56.048 0.088 0.000 1.420 310 H CB 0.982 30.791 29.762 0.078 0.000 1.400 310 H HN 0.655 nan 8.280 nan 0.000 0.604 311 F N 5.238 124.921 119.950 -0.445 0.000 2.192 311 F HA -0.235 4.291 4.527 -0.001 0.000 0.301 311 F C 2.626 178.349 175.800 -0.128 0.000 1.079 311 F CA 1.836 59.670 58.000 -0.276 0.000 1.303 311 F CB -0.131 38.566 39.000 -0.506 0.000 1.024 311 F HN 0.683 nan 8.300 nan 0.000 0.494 312 R N -0.272 120.285 120.500 0.096 0.000 2.127 312 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 312 R C 1.802 178.072 176.300 -0.049 0.000 1.134 312 R CA 1.989 58.112 56.100 0.039 0.000 0.975 312 R CB -1.433 29.076 30.300 0.349 0.000 0.865 312 R HN 0.295 nan 8.270 nan 0.000 0.447 313 V N 1.943 121.867 119.914 0.016 0.000 2.379 313 V HA -0.156 3.964 4.120 -0.001 0.000 0.245 313 V C 2.465 178.603 176.094 0.074 0.000 1.044 313 V CA 1.473 63.796 62.300 0.039 0.000 1.036 313 V CB -0.381 31.451 31.823 0.017 0.000 0.664 313 V HN 0.282 nan 8.190 nan 0.000 0.453 314 L N 0.162 121.380 121.223 -0.009 0.000 2.191 314 L HA -0.115 4.225 4.340 -0.001 0.000 0.212 314 L C 2.655 179.427 176.870 -0.163 0.000 1.103 314 L CA 1.360 56.242 54.840 0.070 0.000 0.769 314 L CB -0.798 41.310 42.059 0.081 0.000 0.908 314 L HN 0.358 nan 8.230 nan 0.000 0.438 315 A N 0.258 122.713 122.820 -0.609 0.000 1.872 315 A HA -0.142 4.177 4.320 -0.001 0.000 0.214 315 A C 2.361 179.827 177.584 -0.197 0.000 1.187 315 A CA 1.159 52.863 52.037 -0.555 0.000 0.614 315 A CB -0.226 18.336 19.000 -0.731 0.000 0.826 315 A HN 0.253 nan 8.150 nan 0.000 0.442 316 K N -0.086 120.295 120.400 -0.032 0.000 2.032 316 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 316 K C 2.326 178.972 176.600 0.076 0.000 1.048 316 K CA 1.203 57.601 56.287 0.185 0.000 0.927 316 K CB -0.388 32.263 32.500 0.251 0.000 0.712 316 K HN 0.427 nan 8.250 nan 0.000 0.441 317 A N 2.138 124.974 122.820 0.027 0.000 1.908 317 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 317 A C 2.092 179.642 177.584 -0.057 0.000 1.181 317 A CA 1.200 53.175 52.037 -0.102 0.000 0.627 317 A CB -0.634 18.256 19.000 -0.184 0.000 0.818 317 A HN 0.258 nan 8.150 nan 0.000 0.445 318 L N -0.363 120.847 121.223 -0.022 0.000 2.046 318 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 318 L C 2.490 179.216 176.870 -0.240 0.000 1.077 318 L CA 2.445 57.141 54.840 -0.241 0.000 0.747 318 L CB -0.908 40.720 42.059 -0.719 0.000 0.896 318 L HN 0.561 nan 8.230 nan 0.000 0.432 319 R N -0.470 119.877 120.500 -0.255 0.000 2.091 319 R HA -0.205 4.134 4.340 -0.001 0.000 0.238 319 R C 2.358 178.502 176.300 -0.261 0.000 1.136 319 R CA 2.042 57.944 56.100 -0.330 0.000 0.959 319 R CB -0.166 29.783 30.300 -0.584 0.000 0.856 319 R HN 0.357 nan 8.270 nan 0.000 0.437 320 M N -0.816 118.646 119.600 -0.230 0.000 2.067 320 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 320 M C 2.541 178.752 176.300 -0.148 0.000 1.069 320 M CA 1.964 57.050 55.300 -0.357 0.000 1.117 320 M CB -0.345 31.779 32.600 -0.794 0.000 1.334 320 M HN 0.167 nan 8.290 nan 0.000 0.407 321 S N -0.415 115.240 115.700 -0.074 0.000 2.368 321 S HA 0.073 4.542 4.470 -0.001 0.000 0.225 321 S C 0.835 175.458 174.600 0.039 0.000 1.030 321 S CA 1.260 59.507 58.200 0.078 0.000 0.999 321 S CB -0.379 62.946 63.200 0.209 0.000 0.844 321 S HN 0.683 nan 8.310 nan 0.000 0.459 322 G N -1.551 107.221 108.800 -0.046 0.000 3.101 322 G HA2 0.420 4.380 3.960 -0.001 0.000 0.672 322 G HA3 0.420 4.380 3.960 -0.001 0.000 0.672 322 G C -0.346 174.484 174.900 -0.116 0.000 1.331 322 G CA -0.457 44.596 45.100 -0.078 0.000 0.925 322 G HN 1.013 nan 8.290 nan 0.000 0.596 323 G N 0.663 109.373 108.800 -0.149 0.000 2.733 323 G HA2 0.593 4.552 3.960 -0.001 0.000 0.297 323 G HA3 0.593 4.552 3.960 -0.001 0.000 0.297 323 G C -0.050 174.767 174.900 -0.138 0.000 1.452 323 G CA 0.200 45.204 45.100 -0.160 0.000 0.940 323 G HN 0.348 nan 8.290 nan 0.000 0.547 324 D N -0.084 120.242 120.400 -0.123 0.000 2.162 324 D HA 0.046 4.685 4.640 -0.001 0.000 0.203 324 D C 0.461 176.800 176.300 0.066 0.000 0.967 324 D CA 1.197 55.164 54.000 -0.055 0.000 0.840 324 D CB 0.259 41.013 40.800 -0.077 0.000 0.972 324 D HN 0.594 nan 8.370 nan 0.000 0.482 325 H N -0.983 117.965 119.070 -0.204 0.000 2.679 325 H HA 0.561 5.116 4.556 -0.001 0.000 0.367 325 H C -1.053 174.087 175.328 -0.314 0.000 1.162 325 H CA -1.109 54.796 56.048 -0.238 0.000 1.181 325 H CB 2.650 32.253 29.762 -0.264 0.000 1.693 325 H HN -0.128 nan 8.280 nan 0.000 0.538 326 L N 1.612 122.768 121.223 -0.111 0.000 2.493 326 L HA 0.213 4.553 4.340 -0.001 0.000 0.265 326 L C -0.860 175.996 176.870 -0.023 0.000 0.954 326 L CA -0.361 54.408 54.840 -0.118 0.000 0.844 326 L CB 1.519 43.513 42.059 -0.110 0.000 1.302 326 L HN 0.717 nan 8.230 nan 0.000 0.405 327 H N 2.575 121.520 119.070 -0.208 0.000 3.001 327 H HA 0.168 4.723 4.556 -0.001 0.000 0.334 327 H C 0.279 175.514 175.328 -0.154 0.000 1.034 327 H CA 0.813 56.740 56.048 -0.203 0.000 1.420 327 H CB 0.967 30.539 29.762 -0.316 0.000 1.405 327 H HN 0.773 nan 8.280 nan 0.000 0.593 328 S N 1.658 117.353 115.700 -0.008 0.000 2.666 328 S HA 0.302 4.771 4.470 -0.001 0.000 0.239 328 S C 0.962 175.681 174.600 0.199 0.000 1.031 328 S CA 0.058 58.389 58.200 0.217 0.000 1.015 328 S CB 1.090 64.499 63.200 0.348 0.000 0.981 328 S HN 1.103 nan 8.310 nan 0.000 0.547 329 G N 1.373 110.167 108.800 -0.009 0.000 2.756 329 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.678 329 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.678 329 G C 0.287 175.234 174.900 0.078 0.000 1.349 329 G CA 0.195 45.306 45.100 0.019 0.000 0.847 329 G HN 1.037 nan 8.290 nan 0.000 0.548 330 T N -3.277 111.306 114.554 0.048 0.000 2.975 330 T HA 0.461 4.811 4.350 -0.001 0.000 0.257 330 T C 1.816 176.588 174.700 0.119 0.000 1.003 330 T CA 1.277 63.421 62.100 0.073 0.000 0.932 330 T CB 0.462 69.256 68.868 -0.124 0.000 1.087 330 T HN 2.284 nan 8.240 nan 0.000 0.512 331 V N 0.900 120.856 119.914 0.069 0.000 0.481 331 V HA -0.342 3.777 4.120 -0.001 0.000 0.092 331 V C 2.101 178.205 176.094 0.017 0.000 2.400 331 V CA 2.077 64.397 62.300 0.033 0.000 3.646 331 V CB -1.982 29.840 31.823 -0.002 0.000 0.927 331 V HN 0.714 nan 8.190 nan 0.000 0.973 332 V N -1.061 118.838 119.914 -0.024 0.000 3.650 332 V HA 0.652 4.771 4.120 -0.001 0.000 0.271 332 V C 1.281 177.286 176.094 -0.149 0.000 1.281 332 V CA 1.361 63.635 62.300 -0.042 0.000 1.120 332 V CB -0.100 31.706 31.823 -0.028 0.000 0.856 332 V HN 0.935 nan 8.190 nan 0.000 0.443 333 G N 1.347 109.999 108.800 -0.246 0.000 2.509 333 G HA2 0.277 4.236 3.960 -0.001 0.000 0.269 333 G HA3 0.277 4.236 3.960 -0.001 0.000 0.269 333 G C 0.734 175.332 174.900 -0.502 0.000 1.416 333 G CA 0.031 44.892 45.100 -0.398 0.000 1.052 333 G HN 0.500 nan 8.290 nan 0.000 0.542 334 K N -1.269 118.615 120.400 -0.861 0.000 2.366 334 K HA 0.162 4.482 4.320 -0.001 0.000 0.198 334 K C 0.157 176.554 176.600 -0.340 0.000 1.044 334 K CA 0.371 56.111 56.287 -0.912 0.000 0.973 334 K CB -0.205 31.731 32.500 -0.941 0.000 0.767 334 K HN 0.170 nan 8.250 nan 0.000 0.475 335 L N 1.599 122.680 121.223 -0.236 0.000 2.330 335 L HA 0.322 4.662 4.340 -0.001 0.000 0.271 335 L C -0.087 176.743 176.870 -0.065 0.000 1.013 335 L CA -0.969 53.794 54.840 -0.129 0.000 0.816 335 L CB 1.824 43.822 42.059 -0.101 0.000 1.287 335 L HN 0.073 nan 8.230 nan 0.000 0.435 336 E N 0.585 120.765 120.200 -0.034 0.000 2.383 336 E HA 0.494 4.843 4.350 -0.001 0.000 0.264 336 E C -0.352 176.277 176.600 0.047 0.000 1.050 336 E CA -0.020 56.390 56.400 0.017 0.000 0.896 336 E CB 0.811 30.520 29.700 0.015 0.000 0.982 336 E HN 0.754 nan 8.360 nan 0.000 0.424 337 G N 4.004 112.851 108.800 0.078 0.000 2.374 337 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.298 337 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.298 337 G C -0.978 173.977 174.900 0.092 0.000 2.674 337 G CA -0.736 44.436 45.100 0.120 0.000 0.775 337 G HN 0.466 nan 8.290 nan 0.000 0.437 338 E N 2.067 122.329 120.200 0.104 0.000 2.398 338 E HA 0.108 4.458 4.350 -0.001 0.000 0.263 338 E C 1.463 178.070 176.600 0.012 0.000 1.046 338 E CA -0.497 55.943 56.400 0.067 0.000 0.908 338 E CB 0.955 30.706 29.700 0.085 0.000 0.963 338 E HN 0.575 nan 8.360 nan 0.000 0.431 339 R N 3.003 123.492 120.500 -0.019 0.000 2.080 339 R HA -0.179 4.160 4.340 -0.001 0.000 0.236 339 R C 1.466 177.699 176.300 -0.111 0.000 1.137 339 R CA 1.671 57.724 56.100 -0.078 0.000 0.943 339 R CB 0.087 30.349 30.300 -0.063 0.000 0.846 339 R HN 0.497 nan 8.270 nan 0.000 0.431 340 E N 0.026 120.187 120.200 -0.065 0.000 2.107 340 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 340 E C 2.149 178.703 176.600 -0.076 0.000 0.982 340 E CA 0.861 57.219 56.400 -0.070 0.000 0.809 340 E CB -0.252 29.425 29.700 -0.037 0.000 0.756 340 E HN 0.191 nan 8.360 nan 0.000 0.459 341 V N 1.510 121.411 119.914 -0.022 0.000 2.287 341 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 341 V C 2.370 178.347 176.094 -0.195 0.000 1.053 341 V CA 2.292 64.621 62.300 0.048 0.000 1.027 341 V CB -0.886 31.079 31.823 0.236 0.000 0.646 341 V HN 0.290 nan 8.190 nan 0.000 0.447 342 T N 0.249 114.581 114.554 -0.371 0.000 2.708 342 T HA -0.125 4.224 4.350 -0.001 0.000 0.266 342 T C 1.900 176.133 174.700 -0.780 0.000 1.037 342 T CA 1.535 63.086 62.100 -0.916 0.000 1.146 342 T CB -0.326 68.292 68.868 -0.416 0.000 0.865 342 T HN 0.284 nan 8.240 nan 0.000 0.435 343 L N 0.701 121.676 121.223 -0.413 0.000 2.042 343 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 343 L C 2.964 179.719 176.870 -0.191 0.000 1.076 343 L CA 1.406 56.078 54.840 -0.280 0.000 0.749 343 L CB -1.070 40.871 42.059 -0.197 0.000 0.893 343 L HN 0.373 nan 8.230 nan 0.000 0.432 344 G N 0.985 109.687 108.800 -0.164 0.000 2.480 344 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.216 344 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.216 344 G C 1.297 176.235 174.900 0.064 0.000 1.200 344 G CA 1.102 46.182 45.100 -0.033 0.000 0.782 344 G HN 0.488 nan 8.290 nan 0.000 0.554 345 F N 0.730 120.768 119.950 0.146 0.000 2.407 345 F HA 0.215 4.741 4.527 -0.001 0.000 0.299 345 F C 2.208 178.099 175.800 0.151 0.000 1.097 345 F CA 0.123 58.226 58.000 0.172 0.000 1.422 345 F CB -0.905 38.243 39.000 0.247 0.000 1.067 345 F HN 0.001 nan 8.300 nan 0.000 0.539 346 V N 1.387 121.365 119.914 0.105 0.000 2.295 346 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 346 V C 2.181 178.351 176.094 0.127 0.000 1.049 346 V CA 2.375 64.770 62.300 0.158 0.000 1.024 346 V CB -0.706 31.157 31.823 0.067 0.000 0.648 346 V HN 0.242 nan 8.190 nan 0.000 0.447 347 D N 0.057 120.509 120.400 0.086 0.000 2.097 347 D HA -0.128 4.512 4.640 -0.001 0.000 0.195 347 D C 2.125 178.512 176.300 0.145 0.000 0.989 347 D CA 1.199 55.256 54.000 0.095 0.000 0.827 347 D CB -0.332 40.513 40.800 0.075 0.000 0.966 347 D HN 0.329 nan 8.370 nan 0.000 0.456 348 L N -0.146 121.199 121.223 0.204 0.000 2.127 348 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 348 L C 2.481 179.448 176.870 0.162 0.000 1.089 348 L CA 0.859 55.880 54.840 0.302 0.000 0.757 348 L CB -0.293 41.967 42.059 0.335 0.000 0.899 348 L HN 0.065 nan 8.230 nan 0.000 0.434 349 M N -1.363 118.286 119.600 0.081 0.000 2.236 349 M HA -0.107 4.372 4.480 -0.001 0.000 0.266 349 M C 2.281 178.478 176.300 -0.172 0.000 1.070 349 M CA 1.573 56.826 55.300 -0.078 0.000 1.137 349 M CB -0.088 32.539 32.600 0.045 0.000 1.378 349 M HN 0.115 nan 8.290 nan 0.000 0.426 350 R N -0.541 119.922 120.500 -0.061 0.000 2.175 350 R HA 0.101 4.441 4.340 -0.001 0.000 0.202 350 R C -0.076 176.196 176.300 -0.048 0.000 1.018 350 R CA 0.343 56.412 56.100 -0.052 0.000 1.029 350 R CB 0.242 30.553 30.300 0.019 0.000 0.959 350 R HN 0.255 nan 8.270 nan 0.000 0.480 351 D N 0.013 120.415 120.400 0.005 0.000 2.332 351 D HA 0.021 4.661 4.640 -0.001 0.000 0.252 351 D C 0.239 176.627 176.300 0.147 0.000 1.050 351 D CA -0.187 53.863 54.000 0.084 0.000 0.970 351 D CB 1.355 42.234 40.800 0.133 0.000 1.141 351 D HN -0.135 nan 8.370 nan 0.000 0.485 352 D N -1.051 119.470 120.400 0.201 0.000 2.213 352 D HA -0.087 4.553 4.640 -0.001 0.000 0.205 352 D C -0.636 175.916 176.300 0.420 0.000 0.961 352 D CA 0.624 54.800 54.000 0.292 0.000 0.853 352 D CB 0.272 41.198 40.800 0.210 0.000 0.967 352 D HN 0.296 nan 8.370 nan 0.000 0.496 353 Y N -0.054 120.365 120.300 0.198 0.000 2.332 353 Y HA 0.445 4.995 4.550 -0.000 0.000 0.325 353 Y C -1.671 174.306 175.900 0.128 0.000 1.054 353 Y CA -0.953 57.232 58.100 0.141 0.000 1.119 353 Y CB 1.603 40.115 38.460 0.087 0.000 1.168 353 Y HN -0.324 nan 8.280 nan 0.000 0.439 354 V N 6.086 125.891 119.914 -0.181 0.000 2.409 354 V HA 0.312 4.431 4.120 -0.001 0.000 0.290 354 V C -0.397 175.593 176.094 -0.174 0.000 1.017 354 V CA -1.001 61.264 62.300 -0.059 0.000 0.841 354 V CB 1.394 33.251 31.823 0.057 0.000 1.003 354 V HN 0.671 nan 8.190 nan 0.000 0.426 355 E N 3.006 123.170 120.200 -0.059 0.000 2.383 355 E HA 0.112 4.461 4.350 -0.001 0.000 0.264 355 E C 0.139 176.728 176.600 -0.019 0.000 1.050 355 E CA -0.388 55.993 56.400 -0.032 0.000 0.896 355 E CB 1.129 30.867 29.700 0.063 0.000 0.982 355 E HN 0.554 nan 8.360 nan 0.000 0.424 356 K N 2.120 122.511 120.400 -0.014 0.000 2.550 356 K HA -0.157 4.163 4.320 -0.001 0.000 0.280 356 K C -0.551 176.031 176.600 -0.030 0.000 0.987 356 K CA 0.771 57.050 56.287 -0.014 0.000 1.048 356 K CB 0.294 32.789 32.500 -0.007 0.000 0.879 356 K HN 0.344 nan 8.250 nan 0.000 0.491 357 D N 3.827 124.193 120.400 -0.056 0.000 2.474 357 D HA 0.131 4.770 4.640 -0.001 0.000 0.234 357 D C 0.268 176.499 176.300 -0.115 0.000 1.323 357 D CA -0.461 53.500 54.000 -0.066 0.000 0.915 357 D CB 0.497 41.277 40.800 -0.034 0.000 1.487 357 D HN 0.496 nan 8.370 nan 0.000 0.524 358 R N 0.620 121.016 120.500 -0.172 0.000 2.159 358 R HA -0.077 4.262 4.340 -0.001 0.000 0.237 358 R C 1.792 177.983 176.300 -0.182 0.000 1.131 358 R CA 1.255 57.194 56.100 -0.269 0.000 0.982 358 R CB -0.585 29.535 30.300 -0.301 0.000 0.868 358 R HN 0.489 nan 8.270 nan 0.000 0.453 359 S N -0.114 115.518 115.700 -0.113 0.000 2.555 359 S HA -0.019 4.450 4.470 -0.001 0.000 0.230 359 S C 1.472 176.035 174.600 -0.061 0.000 0.978 359 S CA 0.550 58.705 58.200 -0.076 0.000 0.934 359 S CB 0.052 63.219 63.200 -0.055 0.000 0.766 359 S HN 0.237 nan 8.310 nan 0.000 0.533 360 R N -0.242 120.219 120.500 -0.065 0.000 2.565 360 R HA 0.334 4.673 4.340 -0.001 0.000 0.347 360 R C 1.143 177.429 176.300 -0.024 0.000 1.010 360 R CA 0.340 56.415 56.100 -0.041 0.000 1.126 360 R CB 0.532 30.811 30.300 -0.036 0.000 1.331 360 R HN 0.475 nan 8.270 nan 0.000 0.552 361 G N 1.498 110.262 108.800 -0.059 0.000 2.148 361 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.254 361 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.254 361 G C 0.116 175.057 174.900 0.068 0.000 0.981 361 G CA -0.065 45.023 45.100 -0.020 0.000 0.670 361 G HN 0.267 nan 8.290 nan 0.000 0.528 362 I N 0.841 121.408 120.570 -0.004 0.000 2.281 362 I HA 0.329 4.499 4.170 -0.001 0.000 0.293 362 I C 1.241 177.347 176.117 -0.017 0.000 1.085 362 I CA -0.890 60.444 61.300 0.057 0.000 1.257 362 I CB 0.422 38.445 38.000 0.038 0.000 1.430 362 I HN 0.059 nan 8.210 nan 0.000 0.489 363 Y N 5.126 125.321 120.300 -0.175 0.000 2.475 363 Y HA 0.169 4.719 4.550 -0.001 0.000 0.289 363 Y C 0.272 175.845 175.900 -0.545 0.000 1.121 363 Y CA 0.479 58.350 58.100 -0.382 0.000 1.257 363 Y CB 0.014 38.119 38.460 -0.592 0.000 1.026 363 Y HN 0.298 nan 8.280 nan 0.000 0.555 364 F N -1.650 118.407 119.950 0.179 0.000 2.565 364 F HA 0.369 4.896 4.527 -0.001 0.000 0.313 364 F C 0.295 176.082 175.800 -0.021 0.000 1.091 364 F CA -1.756 56.291 58.000 0.079 0.000 0.915 364 F CB 0.996 40.032 39.000 0.061 0.000 1.208 364 F HN -0.500 nan 8.300 nan 0.000 0.453 365 T N 1.992 116.625 114.554 0.133 0.000 2.867 365 T HA 0.160 4.509 4.350 -0.001 0.000 0.297 365 T C -0.350 174.253 174.700 -0.162 0.000 0.989 365 T CA 0.180 62.237 62.100 -0.071 0.000 1.159 365 T CB 0.314 69.129 68.868 -0.088 0.000 0.928 365 T HN 0.428 nan 8.240 nan 0.000 0.538 366 Q N 2.975 122.596 119.800 -0.298 0.000 2.341 366 Q HA 0.309 4.648 4.340 -0.001 0.000 0.268 366 Q C -1.316 174.370 176.000 -0.524 0.000 1.013 366 Q CA -0.647 54.919 55.803 -0.395 0.000 0.798 366 Q CB 1.165 29.698 28.738 -0.341 0.000 1.253 366 Q HN 0.462 nan 8.270 nan 0.000 0.457 367 D N 4.066 124.202 120.400 -0.440 0.000 2.392 367 D HA 0.236 4.876 4.640 -0.001 0.000 0.228 367 D C -1.017 175.162 176.300 -0.201 0.000 1.074 367 D CA -0.231 53.669 54.000 -0.167 0.000 0.838 367 D CB 0.373 41.207 40.800 0.057 0.000 1.067 367 D HN 0.467 nan 8.370 nan 0.000 0.511 371 M N 3.858 123.535 119.600 0.128 0.000 2.260 371 M HA 0.152 4.631 4.480 -0.001 0.000 0.348 371 M C -2.620 173.662 176.300 -0.030 0.000 1.342 371 M CA -0.685 54.653 55.300 0.064 0.000 1.040 371 M CB 0.241 32.915 32.600 0.123 0.000 1.810 371 M HN -0.135 nan 8.290 nan 0.000 0.453 372 P HA 0.098 nan 4.420 nan 0.000 0.267 372 P C -0.511 176.692 177.300 -0.161 0.000 1.200 372 P CA -0.064 62.992 63.100 -0.073 0.000 0.772 372 P CB 0.380 32.048 31.700 -0.054 0.000 0.855 373 G N 1.046 109.768 108.800 -0.129 0.000 2.476 373 G HA2 0.419 4.379 3.960 -0.001 0.000 0.269 373 G HA3 0.419 4.379 3.960 -0.001 0.000 0.269 373 G C -0.742 174.079 174.900 -0.130 0.000 1.195 373 G CA -0.390 44.607 45.100 -0.171 0.000 0.843 373 G HN 0.353 nan 8.290 nan 0.000 0.545 374 V N 2.912 122.731 119.914 -0.159 0.000 2.407 374 V HA 0.255 4.375 4.120 -0.001 0.000 0.278 374 V C 0.456 176.518 176.094 -0.054 0.000 1.037 374 V CA -0.696 61.537 62.300 -0.111 0.000 0.900 374 V CB 1.411 33.134 31.823 -0.166 0.000 0.983 374 V HN 0.811 nan 8.190 nan 0.000 0.459 375 M N 9.919 129.508 119.600 -0.018 0.000 2.251 375 M HA 0.286 4.765 4.480 -0.001 0.000 0.346 375 M C -2.276 173.965 176.300 -0.098 0.000 1.499 375 M CA -1.244 54.025 55.300 -0.052 0.000 1.128 375 M CB 0.565 33.113 32.600 -0.086 0.000 1.809 375 M HN 0.359 nan 8.290 nan 0.000 0.464 376 P HA 0.113 nan 4.420 nan 0.000 0.275 376 P C -1.263 175.882 177.300 -0.257 0.000 1.227 376 P CA -0.226 62.826 63.100 -0.079 0.000 0.781 376 P CB 0.683 32.416 31.700 0.055 0.000 0.906 377 V N 2.905 122.642 119.914 -0.295 0.000 2.378 377 V HA 0.480 4.599 4.120 -0.001 0.000 0.288 377 V C 0.450 176.234 176.094 -0.518 0.000 1.016 377 V CA -0.842 61.201 62.300 -0.428 0.000 0.840 377 V CB 1.240 32.800 31.823 -0.438 0.000 0.994 377 V HN 0.680 nan 8.190 nan 0.000 0.431 378 A N 3.905 126.354 122.820 -0.618 0.000 2.269 378 A HA 0.787 5.107 4.320 -0.001 0.000 0.302 378 A C 0.118 177.419 177.584 -0.471 0.000 1.266 378 A CA -0.140 51.543 52.037 -0.591 0.000 0.894 378 A CB 0.777 19.285 19.000 -0.820 0.000 1.147 378 A HN 0.861 nan 8.150 nan 0.000 0.537 379 S N 1.865 117.349 115.700 -0.361 0.000 2.536 379 S HA 0.767 5.237 4.470 -0.001 0.000 0.271 379 S C -0.496 173.978 174.600 -0.209 0.000 1.134 379 S CA 0.385 58.402 58.200 -0.306 0.000 0.897 379 S CB 1.359 64.422 63.200 -0.228 0.000 1.094 379 S HN 2.568 nan 8.310 nan 0.000 0.473 380 G N 1.613 110.276 108.800 -0.229 0.000 3.152 380 G HA2 0.447 4.406 3.960 -0.001 0.000 0.666 380 G HA3 0.447 4.406 3.960 -0.001 0.000 0.666 380 G C 0.831 175.550 174.900 -0.302 0.000 1.205 380 G CA 0.275 45.256 45.100 -0.199 0.000 1.178 380 G HN 2.170 nan 8.290 nan 0.000 0.510 381 G N 0.337 108.979 108.800 -0.264 0.000 2.198 381 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.260 381 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.260 381 G C 0.589 175.392 174.900 -0.162 0.000 1.025 381 G CA 1.040 45.955 45.100 -0.308 0.000 0.769 381 G HN 2.277 nan 8.290 nan 0.000 0.507 382 I N -2.204 118.267 120.570 -0.164 0.000 2.607 382 I HA 0.964 5.133 4.170 -0.001 0.000 0.305 382 I C 0.205 176.491 176.117 0.283 0.000 0.995 382 I CA -1.388 59.882 61.300 -0.049 0.000 1.148 382 I CB 1.726 39.538 38.000 -0.314 0.000 1.323 382 I HN 0.329 nan 8.210 nan 0.000 0.461 383 H N 1.480 120.931 119.070 0.635 0.000 2.947 383 H HA 0.459 5.015 4.556 -0.001 0.000 0.290 383 H C 0.661 176.153 175.328 0.272 0.000 1.430 383 H CA -0.400 55.815 56.048 0.278 0.000 1.189 383 H CB 0.489 30.123 29.762 -0.214 0.000 1.875 383 H HN 0.361 nan 8.280 nan 0.000 0.568 384 V N -2.736 117.351 119.914 0.290 0.000 2.380 384 V HA -0.256 3.864 4.120 -0.001 0.000 0.251 384 V C 1.385 177.496 176.094 0.029 0.000 1.063 384 V CA 1.913 64.225 62.300 0.019 0.000 1.055 384 V CB -1.267 30.473 31.823 -0.139 0.000 0.657 384 V HN 0.774 nan 8.190 nan 0.000 0.455 385 W N -0.213 121.239 121.300 0.252 0.000 2.465 385 W HA 0.029 4.688 4.660 -0.001 0.000 0.268 385 W C 2.662 179.156 176.519 -0.041 0.000 1.242 385 W CA 1.150 58.545 57.345 0.084 0.000 1.248 385 W CB -0.493 29.044 29.460 0.127 0.000 1.118 385 W HN 0.352 nan 8.180 nan 0.000 0.587 386 H N -0.688 118.509 119.070 0.213 0.000 2.524 386 H HA -0.053 4.502 4.556 -0.001 0.000 0.282 386 H C 1.904 177.330 175.328 0.164 0.000 1.016 386 H CA 1.196 57.323 56.048 0.131 0.000 1.270 386 H CB -0.474 29.307 29.762 0.031 0.000 1.394 386 H HN 0.186 nan 8.280 nan 0.000 0.568 387 M N 1.478 121.237 119.600 0.264 0.000 2.073 387 M HA -0.086 4.393 4.480 -0.001 0.000 0.258 387 M C -0.933 175.468 176.300 0.168 0.000 1.070 387 M CA 1.655 57.082 55.300 0.212 0.000 1.103 387 M CB -0.932 31.730 32.600 0.103 0.000 1.321 387 M HN 0.065 nan 8.290 nan 0.000 0.405 388 P HA -0.088 nan 4.420 nan 0.000 0.215 388 P C 1.162 178.536 177.300 0.124 0.000 1.157 388 P CA 2.289 65.458 63.100 0.116 0.000 0.868 388 P CB -0.405 31.363 31.700 0.112 0.000 0.788 389 A N -0.678 122.231 122.820 0.149 0.000 1.902 389 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 389 A C 2.254 179.917 177.584 0.132 0.000 1.181 389 A CA 1.482 53.595 52.037 0.126 0.000 0.623 389 A CB -1.693 17.396 19.000 0.148 0.000 0.818 389 A HN 0.106 nan 8.150 nan 0.000 0.443 390 L N -0.626 120.715 121.223 0.196 0.000 2.017 390 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 390 L C 2.522 179.562 176.870 0.283 0.000 1.073 390 L CA 1.254 56.265 54.840 0.284 0.000 0.745 390 L CB -0.639 41.572 42.059 0.254 0.000 0.894 390 L HN 0.242 nan 8.230 nan 0.000 0.432 391 V N -0.468 119.559 119.914 0.188 0.000 2.407 391 V HA -0.248 3.872 4.120 -0.001 0.000 0.248 391 V C 2.576 178.732 176.094 0.103 0.000 1.055 391 V CA 1.712 64.100 62.300 0.145 0.000 1.049 391 V CB -0.538 31.348 31.823 0.105 0.000 0.662 391 V HN 0.481 nan 8.190 nan 0.000 0.455 392 E N 0.356 120.601 120.200 0.075 0.000 2.051 392 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 392 E C 2.168 178.750 176.600 -0.031 0.000 0.991 392 E CA 1.685 58.101 56.400 0.027 0.000 0.799 392 E CB -0.120 29.594 29.700 0.024 0.000 0.748 392 E HN 0.608 nan 8.360 nan 0.000 0.449 393 I N -0.417 120.101 120.570 -0.086 0.000 2.202 393 I HA -0.237 3.932 4.170 -0.001 0.000 0.242 393 I C 1.990 177.869 176.117 -0.397 0.000 1.091 393 I CA 1.095 62.198 61.300 -0.328 0.000 1.368 393 I CB -0.179 37.475 38.000 -0.576 0.000 1.058 393 I HN 0.030 nan 8.210 nan 0.000 0.410 394 F N 0.219 120.164 119.950 -0.008 0.000 2.582 394 F HA 0.338 4.865 4.527 -0.001 0.000 0.290 394 F C 1.617 177.417 175.800 0.000 0.000 1.115 394 F CA 0.573 58.566 58.000 -0.010 0.000 1.445 394 F CB -0.596 38.395 39.000 -0.016 0.000 1.126 394 F HN 0.141 nan 8.300 nan 0.000 0.574 395 G N 0.746 109.639 108.800 0.155 0.000 2.645 395 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.239 395 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.239 395 G C 0.216 175.184 174.900 0.115 0.000 1.331 395 G CA 0.115 45.278 45.100 0.106 0.000 0.890 395 G HN 0.150 nan 8.290 nan 0.000 0.572 396 D N 0.515 120.965 120.400 0.084 0.000 2.224 396 D HA 0.068 4.707 4.640 -0.001 0.000 0.205 396 D C 0.874 177.213 176.300 0.064 0.000 0.965 396 D CA 1.142 55.185 54.000 0.072 0.000 0.852 396 D CB -0.084 40.755 40.800 0.066 0.000 0.947 396 D HN 0.362 nan 8.370 nan 0.000 0.494 397 D N 0.812 121.254 120.400 0.071 0.000 2.619 397 D HA 0.469 5.108 4.640 -0.001 0.000 0.224 397 D C -0.360 175.960 176.300 0.032 0.000 1.133 397 D CA 0.126 54.157 54.000 0.052 0.000 1.017 397 D CB 0.172 41.006 40.800 0.057 0.000 1.077 397 D HN 0.017 nan 8.370 nan 0.000 0.503 398 A N 0.320 123.133 122.820 -0.012 0.000 2.608 398 A HA 0.487 4.806 4.320 -0.001 0.000 0.292 398 A C -1.184 176.324 177.584 -0.128 0.000 1.066 398 A CA -0.762 51.212 52.037 -0.105 0.000 0.676 398 A CB 1.376 20.299 19.000 -0.130 0.000 1.277 398 A HN 0.380 nan 8.150 nan 0.000 0.413 399 C N 2.148 121.319 119.300 -0.215 0.000 2.303 399 C HA 0.771 5.230 4.460 -0.001 0.000 0.326 399 C C -0.660 174.206 174.990 -0.206 0.000 1.285 399 C CA -0.560 58.374 59.018 -0.139 0.000 1.675 399 C CB -0.986 26.677 27.740 -0.128 0.000 2.289 399 C HN 0.652 nan 8.230 nan 0.000 0.512 400 L N 6.580 127.737 121.223 -0.110 0.000 2.287 400 L HA 0.516 4.856 4.340 -0.001 0.000 0.287 400 L C -0.131 176.627 176.870 -0.186 0.000 1.022 400 L CA -0.130 54.593 54.840 -0.195 0.000 0.814 400 L CB 1.061 43.120 42.059 0.000 0.000 1.217 400 L HN 0.635 nan 8.230 nan 0.000 0.420 401 Q N 3.494 123.026 119.800 -0.448 0.000 2.316 401 Q HA 0.547 4.886 4.340 -0.001 0.000 0.264 401 Q C -1.486 174.177 176.000 -0.562 0.000 0.987 401 Q CA -0.455 55.163 55.803 -0.308 0.000 0.852 401 Q CB 2.578 31.202 28.738 -0.190 0.000 1.287 401 Q HN 0.436 nan 8.270 nan 0.000 0.448 402 F N 0.869 120.791 119.950 -0.046 0.000 2.552 402 F HA 0.339 4.865 4.527 -0.001 0.000 0.369 402 F C 0.872 176.651 175.800 -0.034 0.000 1.112 402 F CA -0.698 57.273 58.000 -0.048 0.000 1.129 402 F CB 1.230 40.208 39.000 -0.037 0.000 1.360 402 F HN 0.761 nan 8.300 nan 0.000 0.473 403 G N 1.431 110.273 108.800 0.070 0.000 2.624 403 G HA2 0.033 3.993 3.960 -0.001 0.000 0.216 403 G HA3 0.033 3.993 3.960 -0.001 0.000 0.216 403 G C 1.786 176.737 174.900 0.084 0.000 1.274 403 G CA 0.648 45.784 45.100 0.061 0.000 0.856 403 G HN 0.722 nan 8.290 nan 0.000 0.555 404 G N 0.726 109.566 108.800 0.066 0.000 2.469 404 G HA2 0.027 3.986 3.960 -0.001 0.000 0.220 404 G HA3 0.027 3.986 3.960 -0.001 0.000 0.220 404 G C 1.684 176.628 174.900 0.073 0.000 1.136 404 G CA 1.362 46.519 45.100 0.094 0.000 0.759 404 G HN 0.718 nan 8.290 nan 0.000 0.562 405 G N -0.878 107.907 108.800 -0.024 0.000 2.708 405 G HA2 0.141 4.100 3.960 -0.001 0.000 0.210 405 G HA3 0.141 4.100 3.960 -0.001 0.000 0.210 405 G C 1.375 176.355 174.900 0.134 0.000 1.141 405 G CA 1.583 46.576 45.100 -0.178 0.000 0.788 405 G HN 0.428 nan 8.290 nan 0.000 0.531 406 T N -0.095 114.583 114.554 0.207 0.000 3.221 406 T HA 0.100 4.449 4.350 -0.001 0.000 0.250 406 T C 1.928 176.762 174.700 0.223 0.000 0.988 406 T CA -0.170 62.050 62.100 0.201 0.000 1.163 406 T CB -0.026 68.911 68.868 0.115 0.000 1.098 406 T HN 0.052 nan 8.240 nan 0.000 0.422 407 L N 1.604 122.931 121.223 0.174 0.000 2.551 407 L HA 0.273 4.613 4.340 -0.001 0.000 0.228 407 L C 2.194 179.187 176.870 0.206 0.000 1.153 407 L CA 0.790 55.718 54.840 0.146 0.000 0.851 407 L CB -0.189 41.922 42.059 0.087 0.000 0.959 407 L HN 0.365 nan 8.230 nan 0.000 0.451 408 G N -2.981 106.014 108.800 0.326 0.000 3.088 408 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.217 408 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.217 408 G C 0.510 175.640 174.900 0.382 0.000 1.159 408 G CA -0.293 45.054 45.100 0.413 0.000 0.760 408 G HN 0.264 nan 8.290 nan 0.000 0.550 409 H N 1.980 121.207 119.070 0.261 0.000 2.848 409 H HA 0.092 4.647 4.556 -0.001 0.000 0.341 409 H C -1.121 174.169 175.328 -0.063 0.000 1.060 409 H CA -1.169 54.873 56.048 -0.009 0.000 1.444 409 H CB 2.052 31.830 29.762 0.027 0.000 1.446 409 H HN 0.009 nan 8.280 nan 0.000 0.583 410 P HA -0.131 nan 4.420 nan 0.000 0.222 410 P C 0.656 178.179 177.300 0.370 0.000 1.147 410 P CA 1.075 64.171 63.100 -0.007 0.000 0.790 410 P CB 0.102 31.701 31.700 -0.170 0.000 0.780 411 W N 0.219 121.709 121.300 0.316 0.000 3.220 411 W HA 0.504 5.164 4.660 -0.001 0.000 0.328 411 W C 1.110 177.669 176.519 0.067 0.000 1.205 411 W CA 0.407 57.846 57.345 0.156 0.000 1.773 411 W CB -0.620 28.918 29.460 0.130 0.000 1.086 411 W HN 0.049 nan 8.180 nan 0.000 0.622 412 G N 0.968 109.939 108.800 0.284 0.000 2.549 412 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.404 412 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.404 412 G C 0.651 175.576 174.900 0.042 0.000 1.292 412 G CA -0.165 45.014 45.100 0.133 0.000 0.935 412 G HN -0.033 nan 8.290 nan 0.000 0.512 413 N N 0.002 118.706 118.700 0.007 0.000 2.106 413 N HA 0.036 4.775 4.740 -0.001 0.000 0.188 413 N C 2.726 178.180 175.510 -0.093 0.000 1.029 413 N CA 2.472 55.504 53.050 -0.031 0.000 0.848 413 N CB -0.733 37.731 38.487 -0.038 0.000 1.007 413 N HN 1.072 nan 8.380 nan 0.000 0.423 414 A N 1.613 124.365 122.820 -0.113 0.000 1.877 414 A HA -0.050 4.269 4.320 -0.001 0.000 0.216 414 A C -0.207 177.287 177.584 -0.150 0.000 1.186 414 A CA 1.378 53.332 52.037 -0.139 0.000 0.620 414 A CB -1.542 17.372 19.000 -0.144 0.000 0.822 414 A HN 0.226 nan 8.150 nan 0.000 0.443 415 P HA -0.080 nan 4.420 nan 0.000 0.217 415 P C 1.733 178.670 177.300 -0.605 0.000 1.150 415 P CA 1.677 64.595 63.100 -0.303 0.000 0.832 415 P CB -0.371 31.214 31.700 -0.192 0.000 0.787 416 G N 0.187 108.622 108.800 -0.609 0.000 2.418 416 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 416 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 416 G C 1.667 176.485 174.900 -0.137 0.000 1.158 416 G CA 1.011 45.925 45.100 -0.310 0.000 0.771 416 G HN 0.324 nan 8.290 nan 0.000 0.545 417 A N 1.237 123.979 122.820 -0.129 0.000 1.877 417 A HA 0.266 4.586 4.320 -0.001 0.000 0.216 417 A C 2.847 180.361 177.584 -0.117 0.000 1.186 417 A CA 2.305 54.281 52.037 -0.102 0.000 0.620 417 A CB -0.897 18.048 19.000 -0.092 0.000 0.822 417 A HN 0.837 nan 8.150 nan 0.000 0.443 418 A N -0.087 122.656 122.820 -0.128 0.000 1.908 418 A HA 0.090 4.409 4.320 -0.001 0.000 0.218 418 A C 2.506 180.032 177.584 -0.098 0.000 1.181 418 A CA 2.322 54.298 52.037 -0.100 0.000 0.627 418 A CB -1.041 17.902 19.000 -0.095 0.000 0.818 418 A HN 1.086 nan 8.150 nan 0.000 0.445 419 A N 0.246 122.990 122.820 -0.127 0.000 1.877 419 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 419 A C 1.899 179.402 177.584 -0.135 0.000 1.186 419 A CA 1.848 53.825 52.037 -0.100 0.000 0.620 419 A CB -0.888 18.092 19.000 -0.034 0.000 0.822 419 A HN 0.705 nan 8.150 nan 0.000 0.443 420 N N -1.047 117.533 118.700 -0.199 0.000 2.120 420 N HA -0.184 4.555 4.740 -0.001 0.000 0.188 420 N C 1.965 177.344 175.510 -0.218 0.000 1.024 420 N CA 1.455 54.294 53.050 -0.352 0.000 0.852 420 N CB -0.160 37.992 38.487 -0.559 0.000 1.003 420 N HN 0.423 nan 8.380 nan 0.000 0.424 421 R N 1.199 121.621 120.500 -0.131 0.000 2.073 421 R HA -0.026 4.313 4.340 -0.001 0.000 0.234 421 R C 1.772 178.050 176.300 -0.037 0.000 1.134 421 R CA 1.086 57.144 56.100 -0.070 0.000 0.952 421 R CB -0.807 29.461 30.300 -0.053 0.000 0.850 421 R HN 0.029 nan 8.270 nan 0.000 0.433 422 V N 0.935 120.840 119.914 -0.016 0.000 2.287 422 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 422 V C 2.385 178.480 176.094 0.000 0.000 1.053 422 V CA 2.057 64.384 62.300 0.045 0.000 1.027 422 V CB -1.083 30.811 31.823 0.118 0.000 0.646 422 V HN 0.557 nan 8.190 nan 0.000 0.447 423 A N -0.165 122.623 122.820 -0.054 0.000 1.883 423 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 423 A C 2.193 179.750 177.584 -0.045 0.000 1.186 423 A CA 2.341 54.332 52.037 -0.076 0.000 0.624 423 A CB -0.672 18.244 19.000 -0.140 0.000 0.822 423 A HN 0.476 nan 8.150 nan 0.000 0.444 424 L N 0.001 121.198 121.223 -0.044 0.000 2.017 424 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 424 L C 2.221 179.091 176.870 0.000 0.000 1.073 424 L CA 2.512 57.350 54.840 -0.002 0.000 0.745 424 L CB -0.639 41.425 42.059 0.008 0.000 0.894 424 L HN 0.523 nan 8.230 nan 0.000 0.432 425 E N -0.416 119.779 120.200 -0.010 0.000 2.110 425 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 425 E C 2.139 178.722 176.600 -0.027 0.000 0.988 425 E CA 1.056 57.448 56.400 -0.013 0.000 0.804 425 E CB -0.273 29.420 29.700 -0.012 0.000 0.745 425 E HN 0.684 nan 8.360 nan 0.000 0.458 426 A N 0.902 123.702 122.820 -0.033 0.000 1.873 426 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 426 A C 2.471 180.038 177.584 -0.030 0.000 1.186 426 A CA 1.169 53.176 52.037 -0.050 0.000 0.616 426 A CB -0.838 18.132 19.000 -0.049 0.000 0.823 426 A HN 0.347 nan 8.150 nan 0.000 0.442 427 C N -0.953 118.341 119.300 -0.010 0.000 2.413 427 C HA -0.093 4.367 4.460 -0.001 0.000 0.276 427 C C 3.039 178.036 174.990 0.012 0.000 1.248 427 C CA 1.565 60.589 59.018 0.010 0.000 1.742 427 C CB -1.574 26.185 27.740 0.031 0.000 2.017 427 C HN 0.646 nan 8.230 nan 0.000 0.481 428 T N 0.147 114.707 114.554 0.011 0.000 2.708 428 T HA -0.256 4.093 4.350 -0.001 0.000 0.266 428 T C 1.857 176.558 174.700 0.002 0.000 1.037 428 T CA 1.790 63.898 62.100 0.014 0.000 1.146 428 T CB -0.402 68.475 68.868 0.015 0.000 0.865 428 T HN 0.684 nan 8.240 nan 0.000 0.435 429 Q N 0.711 120.502 119.800 -0.014 0.000 2.030 429 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 429 Q C 2.521 178.508 176.000 -0.022 0.000 0.986 429 Q CA 1.687 57.474 55.803 -0.026 0.000 0.843 429 Q CB -0.351 28.356 28.738 -0.052 0.000 0.904 429 Q HN 0.524 nan 8.270 nan 0.000 0.420 430 A N 1.404 124.211 122.820 -0.021 0.000 1.883 430 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 430 A C 2.181 179.764 177.584 -0.003 0.000 1.186 430 A CA 1.636 53.665 52.037 -0.014 0.000 0.624 430 A CB -0.833 18.162 19.000 -0.009 0.000 0.822 430 A HN 0.439 nan 8.150 nan 0.000 0.444 431 R N 0.114 120.617 120.500 0.005 0.000 2.096 431 R HA -0.182 4.157 4.340 -0.001 0.000 0.240 431 R C 1.891 178.195 176.300 0.007 0.000 1.139 431 R CA 2.048 58.154 56.100 0.011 0.000 0.952 431 R CB -0.633 29.678 30.300 0.020 0.000 0.854 431 R HN 0.754 nan 8.270 nan 0.000 0.436 432 N N 0.063 118.765 118.700 0.004 0.000 2.289 432 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 432 N C 1.103 176.611 175.510 -0.003 0.000 1.016 432 N CA 0.958 54.010 53.050 0.002 0.000 0.872 432 N CB -0.016 38.470 38.487 -0.000 0.000 0.973 432 N HN 0.430 nan 8.380 nan 0.000 0.433 433 E N -0.398 119.798 120.200 -0.007 0.000 2.502 433 E HA 0.027 4.377 4.350 -0.001 0.000 0.194 433 E C 1.003 177.600 176.600 -0.005 0.000 1.062 433 E CA 0.151 56.545 56.400 -0.009 0.000 0.867 433 E CB 0.297 29.987 29.700 -0.016 0.000 0.888 433 E HN 0.463 nan 8.360 nan 0.000 0.510 434 G N 1.591 110.391 108.800 -0.001 0.000 2.179 434 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 434 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 434 G C 0.189 175.091 174.900 0.003 0.000 0.990 434 G CA -0.459 44.642 45.100 0.001 0.000 0.646 434 G HN 0.063 nan 8.290 nan 0.000 0.517 435 R N 0.937 121.439 120.500 0.004 0.000 2.543 435 R HA 0.264 4.604 4.340 -0.001 0.000 0.277 435 R C -0.677 175.630 176.300 0.012 0.000 1.074 435 R CA -0.299 55.805 56.100 0.007 0.000 1.076 435 R CB 0.656 30.959 30.300 0.006 0.000 0.993 435 R HN 0.253 nan 8.270 nan 0.000 0.459 436 D N 3.859 124.267 120.400 0.014 0.000 2.380 436 D HA 0.045 4.684 4.640 -0.001 0.000 0.230 436 D C 1.125 177.439 176.300 0.025 0.000 1.154 436 D CA -0.130 53.880 54.000 0.017 0.000 0.859 436 D CB 0.866 41.675 40.800 0.015 0.000 1.045 436 D HN 0.421 nan 8.370 nan 0.000 0.495 437 L N 3.348 124.588 121.223 0.028 0.000 2.141 437 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 437 L C 2.571 179.468 176.870 0.046 0.000 1.094 437 L CA 1.014 55.877 54.840 0.040 0.000 0.763 437 L CB -0.279 41.806 42.059 0.044 0.000 0.908 437 L HN 0.433 nan 8.230 nan 0.000 0.437 438 A N 0.218 123.059 122.820 0.035 0.000 1.940 438 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 438 A C 2.410 180.017 177.584 0.038 0.000 1.176 438 A CA 1.832 53.889 52.037 0.034 0.000 0.631 438 A CB -0.367 18.645 19.000 0.020 0.000 0.814 438 A HN 0.367 nan 8.150 nan 0.000 0.446 439 R N -1.369 119.151 120.500 0.033 0.000 2.175 439 R HA 0.104 4.444 4.340 -0.001 0.000 0.202 439 R C 1.042 177.366 176.300 0.040 0.000 1.018 439 R CA 0.959 57.079 56.100 0.032 0.000 1.029 439 R CB 0.149 30.462 30.300 0.023 0.000 0.959 439 R HN 0.577 nan 8.270 nan 0.000 0.480 440 E N -0.530 119.695 120.200 0.042 0.000 2.538 440 E HA 0.116 4.466 4.350 -0.001 0.000 0.207 440 E C 1.302 177.938 176.600 0.060 0.000 1.002 440 E CA -0.043 56.384 56.400 0.045 0.000 0.952 440 E CB 1.099 30.819 29.700 0.033 0.000 1.031 440 E HN 0.334 nan 8.360 nan 0.000 0.476 441 G N 1.475 110.319 108.800 0.073 0.000 2.446 441 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.217 441 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.217 441 G C 1.514 176.491 174.900 0.129 0.000 1.168 441 G CA 0.866 46.021 45.100 0.093 0.000 0.771 441 G HN 0.392 nan 8.290 nan 0.000 0.551 442 G N 0.909 109.807 108.800 0.162 0.000 2.476 442 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 442 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 442 G C 1.484 176.503 174.900 0.198 0.000 1.164 442 G CA 1.472 46.715 45.100 0.239 0.000 0.768 442 G HN 0.362 nan 8.290 nan 0.000 0.560 443 D N 0.104 120.576 120.400 0.120 0.000 2.117 443 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 443 D C 2.805 179.143 176.300 0.063 0.000 0.987 443 D CA 0.807 54.859 54.000 0.087 0.000 0.829 443 D CB -0.578 40.257 40.800 0.058 0.000 0.961 443 D HN 0.217 nan 8.370 nan 0.000 0.460 444 V N 1.566 121.510 119.914 0.049 0.000 2.287 444 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 444 V C 2.456 178.548 176.094 -0.004 0.000 1.053 444 V CA 1.051 63.361 62.300 0.018 0.000 1.027 444 V CB -0.280 31.552 31.823 0.015 0.000 0.646 444 V HN 0.179 nan 8.190 nan 0.000 0.447 445 I N -0.156 120.408 120.570 -0.010 0.000 2.202 445 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 445 I C 2.663 178.697 176.117 -0.138 0.000 1.091 445 I CA 1.597 62.813 61.300 -0.141 0.000 1.368 445 I CB -1.232 36.594 38.000 -0.289 0.000 1.058 445 I HN 0.307 nan 8.210 nan 0.000 0.410 446 R N 0.453 120.960 120.500 0.012 0.000 2.083 446 R HA -0.147 4.193 4.340 -0.001 0.000 0.237 446 R C 2.516 178.845 176.300 0.049 0.000 1.137 446 R CA 1.904 58.052 56.100 0.081 0.000 0.951 446 R CB -0.334 30.070 30.300 0.174 0.000 0.851 446 R HN 0.293 nan 8.270 nan 0.000 0.434 447 S N 0.582 116.309 115.700 0.044 0.000 2.370 447 S HA -0.195 4.274 4.470 -0.001 0.000 0.226 447 S C 2.055 176.699 174.600 0.073 0.000 1.033 447 S CA 1.389 59.618 58.200 0.048 0.000 1.011 447 S CB -0.240 62.972 63.200 0.020 0.000 0.852 447 S HN 0.510 nan 8.310 nan 0.000 0.457 448 A N 0.721 123.566 122.820 0.041 0.000 1.898 448 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 448 A C 2.423 180.074 177.584 0.112 0.000 1.181 448 A CA 1.525 53.621 52.037 0.098 0.000 0.620 448 A CB -1.302 17.714 19.000 0.026 0.000 0.819 448 A HN 0.648 nan 8.150 nan 0.000 0.442 449 c N -0.383 118.212 118.600 -0.008 0.000 2.413 449 c HA -0.116 4.453 4.570 -0.001 0.000 0.276 449 c C 2.625 176.731 174.090 0.026 0.000 1.248 449 c CA 1.308 57.616 56.329 -0.035 0.000 1.742 449 c CB -1.191 41.268 42.510 -0.085 0.000 2.017 449 c HN 0.604 nan 8.230 nan 0.000 0.481 450 K N -0.859 119.585 120.400 0.074 0.000 2.097 450 K HA -0.181 4.138 4.320 -0.001 0.000 0.205 450 K C 1.849 178.524 176.600 0.126 0.000 1.050 450 K CA 1.677 58.016 56.287 0.088 0.000 0.938 450 K CB -0.201 32.357 32.500 0.096 0.000 0.718 450 K HN 0.723 nan 8.250 nan 0.000 0.442 451 W N 1.343 122.634 121.300 -0.016 0.000 2.443 451 W HA 0.021 4.681 4.660 -0.001 0.000 0.296 451 W C 0.651 177.166 176.519 -0.007 0.000 1.202 451 W CA 0.755 58.094 57.345 -0.011 0.000 1.312 451 W CB 0.135 29.585 29.460 -0.016 0.000 1.120 451 W HN -0.222 nan 8.180 nan 0.000 0.536 452 S N 0.881 116.487 115.700 -0.158 0.000 2.448 452 S HA 0.299 4.768 4.470 -0.001 0.000 0.320 452 S C -1.588 172.897 174.600 -0.192 0.000 1.071 452 S CA -1.533 56.441 58.200 -0.377 0.000 1.113 452 S CB 1.271 64.361 63.200 -0.184 0.000 0.972 452 S HN -0.143 nan 8.310 nan 0.000 0.465 453 P HA -0.072 nan 4.420 nan 0.000 0.216 453 P C 0.911 178.141 177.300 -0.116 0.000 1.150 453 P CA 1.059 64.153 63.100 -0.011 0.000 0.837 453 P CB 0.195 31.985 31.700 0.151 0.000 0.786 454 E N -0.718 119.418 120.200 -0.106 0.000 2.051 454 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 454 E C 1.843 178.324 176.600 -0.199 0.000 0.991 454 E CA 0.813 57.073 56.400 -0.234 0.000 0.799 454 E CB -1.240 28.393 29.700 -0.111 0.000 0.748 454 E HN 0.117 nan 8.360 nan 0.000 0.449 455 L N 0.459 121.594 121.223 -0.147 0.000 2.056 455 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 455 L C 2.041 178.800 176.870 -0.186 0.000 1.078 455 L CA 1.982 56.743 54.840 -0.132 0.000 0.749 455 L CB -0.948 41.054 42.059 -0.096 0.000 0.901 455 L HN 0.105 nan 8.230 nan 0.000 0.433 456 A N -0.123 122.591 122.820 -0.177 0.000 1.892 456 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 456 A C 2.477 179.910 177.584 -0.251 0.000 1.188 456 A CA 2.255 54.195 52.037 -0.161 0.000 0.631 456 A CB -1.322 17.621 19.000 -0.095 0.000 0.822 456 A HN 0.611 nan 8.150 nan 0.000 0.447 457 A N -0.499 122.059 122.820 -0.438 0.000 1.933 457 A HA 0.160 4.480 4.320 -0.001 0.000 0.218 457 A C 2.469 179.632 177.584 -0.703 0.000 1.175 457 A CA 2.130 53.774 52.037 -0.655 0.000 0.628 457 A CB -0.884 17.362 19.000 -1.256 0.000 0.814 457 A HN 1.085 nan 8.150 nan 0.000 0.444 458 A N -1.020 121.450 122.820 -0.582 0.000 1.897 458 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 458 A C 2.289 179.755 177.584 -0.198 0.000 1.181 458 A CA 1.465 53.232 52.037 -0.449 0.000 0.620 458 A CB -1.248 17.761 19.000 0.015 0.000 0.821 458 A HN 0.586 nan 8.150 nan 0.000 0.443 459 c N -0.571 117.939 118.600 -0.150 0.000 2.398 459 c HA -0.113 4.456 4.570 -0.001 0.000 0.276 459 c C 2.732 176.984 174.090 0.270 0.000 1.222 459 c CA 1.263 57.618 56.329 0.044 0.000 1.746 459 c CB -1.077 41.379 42.510 -0.090 0.000 2.039 459 c HN 0.586 nan 8.230 nan 0.000 0.470 460 E N 0.506 120.706 120.200 -0.001 0.000 2.051 460 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 460 E C 2.319 178.827 176.600 -0.152 0.000 0.991 460 E CA 1.125 57.493 56.400 -0.052 0.000 0.799 460 E CB -0.566 29.063 29.700 -0.117 0.000 0.748 460 E HN 0.494 nan 8.360 nan 0.000 0.449 461 V N -0.187 119.502 119.914 -0.374 0.000 2.407 461 V HA -0.193 3.927 4.120 -0.001 0.000 0.248 461 V C 1.532 177.344 176.094 -0.470 0.000 1.055 461 V CA 1.279 63.235 62.300 -0.574 0.000 1.049 461 V CB -0.309 30.866 31.823 -1.079 0.000 0.662 461 V HN 0.346 nan 8.190 nan 0.000 0.455 462 W N -0.389 120.839 121.300 -0.119 0.000 3.123 462 W HA 0.328 4.988 4.660 -0.001 0.000 0.383 462 W C 1.869 178.245 176.519 -0.238 0.000 1.102 462 W CA -0.888 56.296 57.345 -0.269 0.000 1.865 462 W CB -0.325 28.768 29.460 -0.612 0.000 1.111 462 W HN 0.267 nan 8.180 nan 0.000 0.621 463 K N 1.229 121.655 120.400 0.044 0.000 2.059 463 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 463 K C 1.317 177.708 176.600 -0.348 0.000 1.050 463 K CA 1.796 57.925 56.287 -0.263 0.000 0.927 463 K CB 0.280 32.682 32.500 -0.163 0.000 0.714 463 K HN -0.158 nan 8.250 nan 0.000 0.447 464 E N 0.281 120.376 120.200 -0.176 0.000 2.489 464 E HA 0.017 4.366 4.350 -0.001 0.000 0.193 464 E C -0.053 176.481 176.600 -0.110 0.000 1.057 464 E CA 0.175 56.482 56.400 -0.155 0.000 0.866 464 E CB 0.263 29.895 29.700 -0.112 0.000 0.916 464 E HN 0.254 nan 8.360 nan 0.000 0.500 465 I N 1.895 122.436 120.570 -0.049 0.000 2.337 465 I HA 0.191 4.361 4.170 -0.001 0.000 0.291 465 I C 0.379 176.512 176.117 0.028 0.000 1.046 465 I CA -0.069 61.225 61.300 -0.011 0.000 1.324 465 I CB 0.154 38.212 38.000 0.096 0.000 1.409 465 I HN -0.274 nan 8.210 nan 0.000 0.494 466 K N 5.415 125.693 120.400 -0.202 0.000 2.443 466 K HA 0.628 4.947 4.320 -0.001 0.000 0.251 466 K C -1.444 174.907 176.600 -0.416 0.000 0.972 466 K CA -0.581 55.632 56.287 -0.123 0.000 0.833 466 K CB 2.561 35.026 32.500 -0.058 0.000 1.317 466 K HN 0.164 nan 8.250 nan 0.000 0.441 467 F N 1.562 121.607 119.950 0.158 0.000 2.552 467 F HA 0.301 4.827 4.527 -0.001 0.000 0.369 467 F C -0.537 175.333 175.800 0.118 0.000 1.112 467 F CA -0.542 57.566 58.000 0.180 0.000 1.129 467 F CB 1.471 40.604 39.000 0.222 0.000 1.360 467 F HN 0.272 nan 8.300 nan 0.000 0.473 468 E N 3.608 123.805 120.200 -0.004 0.000 2.220 468 E HA 0.567 4.917 4.350 -0.001 0.000 0.256 468 E C -1.297 175.114 176.600 -0.316 0.000 0.881 468 E CA -0.483 55.879 56.400 -0.062 0.000 0.766 468 E CB 1.891 31.539 29.700 -0.087 0.000 1.187 468 E HN 0.309 nan 8.360 nan 0.000 0.419 469 F N 0.429 120.428 119.950 0.081 0.000 2.643 469 F HA 0.199 4.725 4.527 -0.001 0.000 0.314 469 F C 0.073 175.906 175.800 0.054 0.000 1.096 469 F CA -1.171 56.868 58.000 0.066 0.000 0.953 469 F CB 1.492 40.537 39.000 0.076 0.000 1.345 469 F HN 0.263 nan 8.300 nan 0.000 0.468 470 D N 0.779 121.330 120.400 0.253 0.000 2.455 470 D HA 0.139 4.778 4.640 -0.001 0.000 0.241 470 D C -0.498 175.889 176.300 0.145 0.000 1.138 470 D CA 0.491 54.584 54.000 0.155 0.000 0.877 470 D CB 0.810 41.683 40.800 0.121 0.000 1.187 470 D HN 0.416 nan 8.370 nan 0.000 0.451 471 T N 5.727 120.348 114.554 0.111 0.000 2.780 471 T HA 0.136 4.485 4.350 -0.001 0.000 0.294 471 T C 1.428 176.177 174.700 0.082 0.000 0.949 471 T CA -0.754 61.404 62.100 0.097 0.000 1.074 471 T CB 0.776 69.699 68.868 0.093 0.000 0.910 471 T HN 0.291 nan 8.240 nan 0.000 0.501 472 I N 1.755 122.368 120.570 0.071 0.000 2.235 472 I HA -0.002 4.168 4.170 -0.001 0.000 0.241 472 I C 1.430 177.596 176.117 0.082 0.000 1.085 472 I CA 0.971 62.310 61.300 0.064 0.000 1.378 472 I CB -0.677 37.348 38.000 0.042 0.000 1.076 472 I HN 0.576 nan 8.210 nan 0.000 0.415 473 D N 2.803 123.261 120.400 0.096 0.000 2.608 473 D HA 0.075 4.714 4.640 -0.001 0.000 0.224 473 D C 0.001 176.399 176.300 0.163 0.000 1.123 473 D CA 0.171 54.255 54.000 0.140 0.000 1.030 473 D CB -0.233 40.654 40.800 0.145 0.000 1.093 473 D HN 0.080 nan 8.370 nan 0.000 0.497 474 K N 1.972 122.451 120.400 0.132 0.000 2.110 474 K HA 0.350 4.669 4.320 -0.001 0.000 0.263 474 K C 0.585 177.255 176.600 0.116 0.000 0.975 474 K CA -0.888 55.466 56.287 0.112 0.000 0.895 474 K CB 1.658 34.206 32.500 0.080 0.000 1.060 474 K HN 0.265 nan 8.250 nan 0.000 0.448 475 L N 0.000 121.279 121.223 0.093 0.000 2.949 475 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 475 L CA 0.000 54.883 54.840 0.071 0.000 0.813 475 L CB 0.000 42.076 42.059 0.028 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502