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 1uwa_1_K 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 NGLFLHIHRA 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 0.001 0.000 1.349 7 T CB 0.000 68.868 68.868 0.000 0.000 0.612 8 K N 1.943 122.344 120.400 0.000 0.000 2.297 8 K HA 0.821 5.141 4.320 0.000 0.000 0.286 8 K C 0.536 177.137 176.600 0.002 0.000 1.053 8 K CA -0.315 55.972 56.287 -0.000 0.000 0.940 8 K CB 1.240 33.739 32.500 -0.001 0.000 1.019 8 K HN 0.279 nan 8.250 nan 0.000 0.475 9 A N 3.423 126.244 122.820 0.002 0.000 2.520 9 A HA 0.286 4.606 4.320 0.000 0.000 0.235 9 A C 0.845 178.433 177.584 0.007 0.000 1.065 9 A CA 0.327 52.367 52.037 0.006 0.000 0.764 9 A CB -0.006 18.998 19.000 0.006 0.000 1.002 9 A HN 0.954 nan 8.150 nan 0.000 0.502 10 G N 0.248 109.054 108.800 0.011 0.000 3.022 10 G HA2 0.480 4.440 3.960 0.000 0.000 0.157 10 G HA3 0.480 4.440 3.960 0.000 0.000 0.157 10 G C 0.504 175.413 174.900 0.016 0.000 1.691 10 G CA 0.211 45.318 45.100 0.012 0.000 1.079 10 G HN 1.640 nan 8.290 nan 0.000 0.549 11 A N -0.013 122.820 122.820 0.022 0.000 2.316 11 A HA 0.664 4.984 4.320 0.000 0.000 0.311 11 A C 0.623 178.238 177.584 0.052 0.000 1.339 11 A CA 0.247 52.302 52.037 0.029 0.000 0.960 11 A CB -0.032 18.983 19.000 0.026 0.000 1.152 11 A HN 1.001 nan 8.150 nan 0.000 0.547 12 G N 0.591 109.424 108.800 0.055 0.000 2.557 12 G HA2 0.497 4.457 3.960 0.000 0.000 0.302 12 G HA3 0.497 4.457 3.960 0.000 0.000 0.302 12 G C -0.510 174.483 174.900 0.156 0.000 1.311 12 G CA -0.630 44.526 45.100 0.092 0.000 1.030 12 G HN 0.681 nan 8.290 nan 0.000 0.509 13 F N 0.909 120.880 119.950 0.036 0.000 2.445 13 F HA 0.524 5.051 4.527 0.000 0.000 0.359 13 F C 0.196 176.013 175.800 0.027 0.000 1.101 13 F CA -1.074 56.958 58.000 0.054 0.000 1.177 13 F CB 1.080 40.140 39.000 0.101 0.000 1.110 13 F HN 0.080 nan 8.300 nan 0.000 0.522 14 K N 6.232 126.378 120.400 -0.424 0.000 2.507 14 K HA 0.555 4.875 4.320 0.000 0.000 0.253 14 K C -0.807 175.384 176.600 -0.681 0.000 0.969 14 K CA -0.512 55.449 56.287 -0.543 0.000 0.908 14 K CB 1.272 33.641 32.500 -0.218 0.000 1.127 14 K HN 0.831 nan 8.250 nan 0.000 0.437 15 A N 2.196 124.467 122.820 -0.915 0.000 2.445 15 A HA 0.610 4.930 4.320 0.000 0.000 0.242 15 A C 0.487 177.942 177.584 -0.216 0.000 1.075 15 A CA 0.896 52.644 52.037 -0.482 0.000 0.777 15 A CB 0.098 18.913 19.000 -0.307 0.000 1.013 15 A HN 0.910 nan 8.150 nan 0.000 0.493 16 G N -0.842 107.884 108.800 -0.124 0.000 2.357 16 G HA2 0.338 4.298 3.960 0.000 0.000 0.643 16 G HA3 0.338 4.298 3.960 0.000 0.000 0.643 16 G C -0.993 173.846 174.900 -0.102 0.000 1.358 16 G CA -0.434 44.610 45.100 -0.094 0.000 0.986 16 G HN 1.378 nan 8.290 nan 0.000 0.620 17 V N 1.764 121.643 119.914 -0.059 0.000 2.498 17 V HA 0.621 4.741 4.120 0.000 0.000 0.279 17 V C 0.737 176.800 176.094 -0.053 0.000 1.048 17 V CA 0.564 62.833 62.300 -0.051 0.000 0.967 17 V CB 1.096 32.957 31.823 0.063 0.000 0.988 17 V HN 1.038 nan 8.190 nan 0.000 0.473 18 K N 2.169 122.518 120.400 -0.086 0.000 2.409 18 K HA 0.613 4.933 4.320 0.000 0.000 0.252 18 K C -1.342 175.193 176.600 -0.107 0.000 1.036 18 K CA -1.075 55.171 56.287 -0.067 0.000 0.871 18 K CB 1.659 34.132 32.500 -0.045 0.000 1.374 18 K HN 0.315 nan 8.250 nan 0.000 0.459 19 D N 0.910 121.280 120.400 -0.050 0.000 2.424 19 D HA 0.055 4.695 4.640 0.000 0.000 0.244 19 D C 0.633 176.942 176.300 0.015 0.000 1.134 19 D CA 0.129 54.115 54.000 -0.024 0.000 0.881 19 D CB 0.248 41.067 40.800 0.031 0.000 1.191 19 D HN 0.436 nan 8.370 nan 0.000 0.445 20 Y N 1.602 121.960 120.300 0.096 0.000 2.207 20 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 20 Y C 2.423 178.447 175.900 0.207 0.000 1.156 20 Y CA 1.379 59.578 58.100 0.165 0.000 1.182 20 Y CB -0.331 38.161 38.460 0.052 0.000 0.979 20 Y HN 0.475 nan 8.280 nan 0.000 0.521 21 R N 0.568 121.233 120.500 0.274 0.000 2.200 21 R HA -0.165 4.175 4.340 0.000 0.000 0.234 21 R C 1.683 178.100 176.300 0.195 0.000 1.127 21 R CA 1.739 57.974 56.100 0.224 0.000 0.989 21 R CB -1.107 29.261 30.300 0.113 0.000 0.869 21 R HN 0.375 nan 8.270 nan 0.000 0.459 22 L N 0.649 121.953 121.223 0.135 0.000 2.275 22 L HA -0.070 4.270 4.340 0.000 0.000 0.215 22 L C 1.514 178.395 176.870 0.019 0.000 1.119 22 L CA 1.443 56.325 54.840 0.070 0.000 0.790 22 L CB -0.129 41.954 42.059 0.040 0.000 0.919 22 L HN 0.331 nan 8.230 nan 0.000 0.443 23 T N -3.193 111.364 114.554 0.005 0.000 3.019 23 T HA 0.053 4.403 4.350 0.000 0.000 0.247 23 T C 0.960 175.446 174.700 -0.358 0.000 0.992 23 T CA 0.247 62.202 62.100 -0.243 0.000 1.036 23 T CB 0.165 68.778 68.868 -0.426 0.000 1.063 23 T HN 0.110 nan 8.240 nan 0.000 0.476 24 Y N -0.294 120.051 120.300 0.075 0.000 2.481 24 Y HA 0.420 4.970 4.550 0.000 0.000 0.247 24 Y C -0.017 175.937 175.900 0.091 0.000 1.151 24 Y CA -1.158 56.970 58.100 0.046 0.000 1.238 24 Y CB 0.463 38.948 38.460 0.042 0.000 1.179 24 Y HN 0.171 nan 8.280 nan 0.000 0.524 25 Y N 2.254 122.606 120.300 0.087 0.000 2.385 25 Y HA 0.424 4.974 4.550 0.000 0.000 0.341 25 Y C -0.025 175.896 175.900 0.036 0.000 0.965 25 Y CA -1.471 56.660 58.100 0.052 0.000 1.180 25 Y CB 0.688 39.173 38.460 0.041 0.000 1.139 25 Y HN 0.033 nan 8.280 nan 0.000 0.502 26 T N 5.758 120.130 114.554 -0.304 0.000 3.317 26 T HA 0.276 4.626 4.350 0.000 0.000 0.361 26 T C -2.341 172.204 174.700 -0.259 0.000 1.499 26 T CA -1.784 60.160 62.100 -0.261 0.000 1.529 26 T CB 1.120 69.917 68.868 -0.119 0.000 0.997 26 T HN 0.470 nan 8.240 nan 0.000 0.624 27 P HA 0.045 nan 4.420 nan 0.000 0.230 27 P C 0.207 177.468 177.300 -0.066 0.000 1.158 27 P CA 0.727 63.645 63.100 -0.305 0.000 0.769 27 P CB 0.259 31.717 31.700 -0.403 0.000 0.807 28 D N -1.860 118.511 120.400 -0.049 0.000 2.363 28 D HA 0.008 4.648 4.640 0.000 0.000 0.214 28 D C 0.381 176.701 176.300 0.035 0.000 1.093 28 D CA -0.326 53.671 54.000 -0.005 0.000 0.837 28 D CB -0.468 40.320 40.800 -0.020 0.000 0.948 28 D HN 0.191 nan 8.370 nan 0.000 0.507 29 Y N 1.795 122.056 120.300 -0.065 0.000 2.526 29 Y HA 0.124 4.674 4.550 0.000 0.000 0.330 29 Y C -0.146 175.683 175.900 -0.118 0.000 1.156 29 Y CA -0.211 57.839 58.100 -0.084 0.000 1.419 29 Y CB 0.643 39.058 38.460 -0.076 0.000 1.250 29 Y HN -0.331 nan 8.280 nan 0.000 0.540 30 V N 8.501 127.964 119.914 -0.753 0.000 2.364 30 V HA 0.212 4.332 4.120 0.000 0.000 0.272 30 V C -0.274 175.168 176.094 -1.087 0.000 1.036 30 V CA -0.809 61.088 62.300 -0.671 0.000 0.880 30 V CB 0.734 32.324 31.823 -0.388 0.000 0.991 30 V HN 0.742 nan 8.190 nan 0.000 0.460 31 V N 4.563 123.984 119.914 -0.823 0.000 2.740 31 V HA 0.407 4.527 4.120 0.000 0.000 0.303 31 V C 0.461 176.318 176.094 -0.395 0.000 1.054 31 V CA -0.478 61.432 62.300 -0.649 0.000 1.106 31 V CB 0.207 31.731 31.823 -0.498 0.000 0.957 31 V HN 0.830 nan 8.190 nan 0.000 0.486 32 R N 2.690 123.051 120.500 -0.233 0.000 2.532 32 R HA 0.340 4.680 4.340 0.000 0.000 0.272 32 R C 0.148 176.394 176.300 -0.090 0.000 1.032 32 R CA -0.655 55.366 56.100 -0.131 0.000 1.089 32 R CB 0.771 31.041 30.300 -0.050 0.000 1.098 32 R HN 0.756 nan 8.270 nan 0.000 0.526 33 D N 0.608 120.968 120.400 -0.067 0.000 2.371 33 D HA -0.080 4.560 4.640 0.000 0.000 0.221 33 D C 1.385 177.667 176.300 -0.028 0.000 0.986 33 D CA 1.295 55.267 54.000 -0.048 0.000 0.899 33 D CB 0.172 40.953 40.800 -0.032 0.000 0.902 33 D HN 0.623 nan 8.370 nan 0.000 0.530 34 T N -2.681 111.866 114.554 -0.013 0.000 3.086 34 T HA 0.043 4.393 4.350 0.000 0.000 0.250 34 T C 0.499 175.208 174.700 0.014 0.000 1.074 34 T CA -0.516 61.591 62.100 0.012 0.000 0.988 34 T CB 0.394 69.282 68.868 0.033 0.000 0.988 34 T HN -0.240 nan 8.240 nan 0.000 0.530 35 D N 1.696 122.099 120.400 0.004 0.000 2.372 35 D HA 0.340 4.980 4.640 0.000 0.000 0.243 35 D C -0.169 176.121 176.300 -0.017 0.000 1.121 35 D CA -0.462 53.560 54.000 0.036 0.000 0.898 35 D CB 0.713 41.541 40.800 0.047 0.000 1.202 35 D HN 0.175 nan 8.370 nan 0.000 0.428 36 I N 1.881 122.467 120.570 0.026 0.000 2.371 36 I HA 0.134 4.304 4.170 0.000 0.000 0.290 36 I C 0.049 176.197 176.117 0.052 0.000 1.028 36 I CA -0.121 61.136 61.300 -0.070 0.000 1.345 36 I CB 0.505 38.338 38.000 -0.278 0.000 1.407 36 I HN 0.052 nan 8.210 nan 0.000 0.501 37 L N 6.108 127.229 121.223 -0.170 0.000 2.334 37 L HA 0.876 5.216 4.340 0.000 0.000 0.276 37 L C -0.055 176.692 176.870 -0.206 0.000 1.014 37 L CA -0.791 53.933 54.840 -0.194 0.000 0.815 37 L CB 1.526 43.247 42.059 -0.564 0.000 1.268 37 L HN 0.653 nan 8.230 nan 0.000 0.428 38 A N 2.057 124.956 122.820 0.131 0.000 2.365 38 A HA 0.883 5.203 4.320 0.000 0.000 0.318 38 A C -0.656 177.000 177.584 0.121 0.000 1.091 38 A CA -0.550 51.526 52.037 0.064 0.000 0.763 38 A CB 1.721 20.698 19.000 -0.039 0.000 1.248 38 A HN 0.763 nan 8.150 nan 0.000 0.442 39 A N 1.765 124.523 122.820 -0.104 0.000 2.267 39 A HA 0.714 5.034 4.320 0.000 0.000 0.315 39 A C -1.181 176.058 177.584 -0.574 0.000 1.297 39 A CA -0.289 51.467 52.037 -0.468 0.000 0.865 39 A CB -0.134 18.426 19.000 -0.733 0.000 1.165 39 A HN 0.613 nan 8.150 nan 0.000 0.513 40 F N 1.596 121.359 119.950 -0.311 0.000 2.415 40 F HA 0.457 4.984 4.527 0.000 0.000 0.348 40 F C 0.969 176.633 175.800 -0.227 0.000 1.119 40 F CA -0.308 57.547 58.000 -0.242 0.000 1.069 40 F CB 1.548 40.413 39.000 -0.224 0.000 1.124 40 F HN 0.607 nan 8.300 nan 0.000 0.472 41 R N 5.532 126.029 120.500 -0.004 0.000 2.210 41 R HA 0.435 4.775 4.340 0.000 0.000 0.338 41 R C -0.898 175.423 176.300 0.035 0.000 1.062 41 R CA -0.252 55.856 56.100 0.013 0.000 0.902 41 R CB 0.510 30.817 30.300 0.011 0.000 1.050 41 R HN 0.864 nan 8.270 nan 0.000 0.461 42 M N 3.973 123.604 119.600 0.050 0.000 2.253 42 M HA 0.302 4.782 4.480 0.000 0.000 0.314 42 M C -1.376 174.979 176.300 0.093 0.000 1.019 42 M CA -0.302 55.013 55.300 0.025 0.000 0.932 42 M CB 2.309 34.898 32.600 -0.018 0.000 1.606 42 M HN 0.444 nan 8.290 nan 0.000 0.430 43 T N 6.349 120.941 114.554 0.064 0.000 2.893 43 T HA 0.479 4.829 4.350 0.000 0.000 0.324 43 T C -2.651 172.090 174.700 0.069 0.000 1.082 43 T CA -1.129 61.024 62.100 0.088 0.000 0.983 43 T CB 0.762 69.673 68.868 0.072 0.000 1.005 43 T HN 0.447 nan 8.240 nan 0.000 0.475 44 P HA 0.169 nan 4.420 nan 0.000 0.274 44 P C 0.076 177.403 177.300 0.044 0.000 1.237 44 P CA -0.658 62.465 63.100 0.037 0.000 0.793 44 P CB 0.578 32.288 31.700 0.017 0.000 0.977 45 Q N 2.142 121.960 119.800 0.030 0.000 2.421 45 Q HA 0.165 4.505 4.340 0.000 0.000 0.255 45 Q C -1.913 174.104 176.000 0.029 0.000 1.013 45 Q CA -1.355 54.466 55.803 0.030 0.000 0.895 45 Q CB -0.550 28.205 28.738 0.028 0.000 1.271 45 Q HN 0.362 nan 8.270 nan 0.000 0.460 46 P HA -0.052 nan 4.420 nan 0.000 0.265 46 P C 0.495 177.806 177.300 0.019 0.000 1.193 46 P CA 0.843 63.958 63.100 0.026 0.000 0.765 46 P CB 0.316 32.029 31.700 0.022 0.000 0.823 47 G N 1.240 110.049 108.800 0.015 0.000 2.179 47 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 47 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 47 G C -0.138 174.764 174.900 0.002 0.000 0.977 47 G CA -0.046 45.059 45.100 0.009 0.000 0.641 47 G HN 0.546 nan 8.290 nan 0.000 0.533 48 V N 2.032 121.944 119.914 -0.003 0.000 2.347 48 V HA 0.475 4.595 4.120 0.000 0.000 0.280 48 V C -1.673 174.385 176.094 -0.060 0.000 1.021 48 V CA -1.716 60.572 62.300 -0.020 0.000 0.847 48 V CB 1.571 33.388 31.823 -0.010 0.000 0.990 48 V HN 0.122 nan 8.190 nan 0.000 0.444 49 P HA 0.198 nan 4.420 nan 0.000 0.268 49 P C -2.079 175.075 177.300 -0.244 0.000 1.205 49 P CA -1.267 61.745 63.100 -0.146 0.000 0.771 49 P CB 0.268 31.891 31.700 -0.129 0.000 0.858 50 P HA -0.185 nan 4.420 nan 0.000 0.216 50 P C 1.052 178.080 177.300 -0.454 0.000 1.150 50 P CA 1.489 64.243 63.100 -0.578 0.000 0.837 50 P CB 0.058 31.107 31.700 -1.085 0.000 0.786 51 E N -0.473 119.439 120.200 -0.480 0.000 2.110 51 E HA -0.209 4.141 4.350 0.000 0.000 0.193 51 E C 2.023 178.376 176.600 -0.412 0.000 0.988 51 E CA 1.145 57.140 56.400 -0.675 0.000 0.804 51 E CB -0.593 28.574 29.700 -0.888 0.000 0.745 51 E HN 0.263 nan 8.360 nan 0.000 0.458 52 E N -0.053 119.999 120.200 -0.247 0.000 2.107 52 E HA -0.104 4.246 4.350 0.000 0.000 0.191 52 E C 1.812 178.343 176.600 -0.114 0.000 0.982 52 E CA 0.778 57.119 56.400 -0.097 0.000 0.809 52 E CB -0.491 29.189 29.700 -0.032 0.000 0.756 52 E HN 0.276 nan 8.360 nan 0.000 0.459 53 C N -0.396 118.796 119.300 -0.179 0.000 2.453 53 C HA 0.065 4.525 4.460 0.000 0.000 0.277 53 C C 2.665 177.483 174.990 -0.286 0.000 1.262 53 C CA 1.367 60.256 59.018 -0.215 0.000 1.718 53 C CB -1.334 26.289 27.740 -0.195 0.000 2.031 53 C HN 0.652 nan 8.230 nan 0.000 0.480 54 G N -0.192 108.454 108.800 -0.257 0.000 2.422 54 G HA2 -0.052 3.908 3.960 0.000 0.000 0.218 54 G HA3 -0.052 3.908 3.960 0.000 0.000 0.218 54 G C 1.920 176.698 174.900 -0.204 0.000 1.146 54 G CA 1.069 46.035 45.100 -0.224 0.000 0.769 54 G HN 0.700 nan 8.290 nan 0.000 0.547 55 A N 1.117 123.852 122.820 -0.141 0.000 1.930 55 A HA 0.319 4.639 4.320 0.000 0.000 0.217 55 A C 2.810 180.200 177.584 -0.323 0.000 1.175 55 A CA 2.102 54.113 52.037 -0.043 0.000 0.627 55 A CB -0.733 18.346 19.000 0.132 0.000 0.815 55 A HN 0.732 nan 8.150 nan 0.000 0.443 56 A N -0.442 122.055 122.820 -0.539 0.000 1.877 56 A HA -0.034 4.286 4.320 0.000 0.000 0.216 56 A C 2.240 179.218 177.584 -1.011 0.000 1.186 56 A CA 1.866 53.194 52.037 -1.182 0.000 0.620 56 A CB -1.043 17.410 19.000 -0.910 0.000 0.822 56 A HN 0.388 nan 8.150 nan 0.000 0.443 57 V N -0.083 119.382 119.914 -0.748 0.000 2.287 57 V HA -0.283 3.837 4.120 0.000 0.000 0.248 57 V C 3.085 178.863 176.094 -0.528 0.000 1.053 57 V CA 2.090 63.957 62.300 -0.723 0.000 1.027 57 V CB -1.310 30.026 31.823 -0.812 0.000 0.646 57 V HN 0.637 nan 8.190 nan 0.000 0.447 58 A N -0.112 122.472 122.820 -0.394 0.000 1.908 58 A HA -0.173 4.147 4.320 0.000 0.000 0.218 58 A C 2.422 179.808 177.584 -0.331 0.000 1.181 58 A CA 2.373 54.264 52.037 -0.243 0.000 0.627 58 A CB -0.851 18.085 19.000 -0.106 0.000 0.818 58 A HN 0.595 nan 8.150 nan 0.000 0.445 59 A N -0.612 121.787 122.820 -0.702 0.000 1.877 59 A HA -0.122 4.198 4.320 0.000 0.000 0.216 59 A C 1.838 179.091 177.584 -0.550 0.000 1.186 59 A CA 1.522 52.873 52.037 -1.144 0.000 0.620 59 A CB -0.359 17.803 19.000 -1.396 0.000 0.822 59 A HN 0.501 nan 8.150 nan 0.000 0.443 60 E N 0.191 120.090 120.200 -0.501 0.000 2.489 60 E HA 0.003 4.353 4.350 0.000 0.000 0.193 60 E C 1.057 177.577 176.600 -0.133 0.000 1.057 60 E CA 0.738 56.978 56.400 -0.265 0.000 0.866 60 E CB 0.044 29.544 29.700 -0.333 0.000 0.916 60 E HN 0.693 nan 8.360 nan 0.000 0.500 61 S N -0.910 114.724 115.700 -0.110 0.000 2.593 61 S HA 0.148 4.618 4.470 0.000 0.000 0.236 61 S C 1.266 175.933 174.600 0.111 0.000 0.991 61 S CA 0.185 58.407 58.200 0.038 0.000 0.963 61 S CB 0.336 63.614 63.200 0.129 0.000 0.865 61 S HN 0.131 nan 8.310 nan 0.000 0.488 62 S N 1.328 117.061 115.700 0.056 0.000 4.567 62 S HA 0.164 4.634 4.470 0.000 0.000 0.167 62 S C 1.310 175.930 174.600 0.034 0.000 1.007 62 S CA 0.596 58.848 58.200 0.086 0.000 1.212 62 S CB -0.222 63.100 63.200 0.203 0.000 1.741 62 S HN 0.553 nan 8.310 nan 0.000 0.689 63 T N -0.910 113.684 114.554 0.068 0.000 2.986 63 T HA 0.498 4.848 4.350 0.000 0.000 0.264 63 T C 0.734 175.487 174.700 0.088 0.000 0.964 63 T CA 0.396 62.547 62.100 0.085 0.000 0.895 63 T CB 0.287 69.253 68.868 0.164 0.000 1.163 63 T HN 0.750 nan 8.240 nan 0.000 0.517 64 G N 0.245 109.059 108.800 0.022 0.000 2.441 64 G HA2 0.574 4.534 3.960 0.000 0.000 0.334 64 G HA3 0.574 4.534 3.960 0.000 0.000 0.334 64 G C -0.916 174.039 174.900 0.092 0.000 1.161 64 G CA -0.338 44.801 45.100 0.065 0.000 0.935 64 G HN 0.258 nan 8.290 nan 0.000 0.488 65 T N -0.709 113.929 114.554 0.140 0.000 2.724 65 T HA 0.424 4.774 4.350 0.000 0.000 0.274 65 T C 0.790 175.624 174.700 0.223 0.000 0.984 65 T CA -0.546 61.680 62.100 0.210 0.000 1.024 65 T CB 0.806 69.751 68.868 0.129 0.000 1.320 65 T HN 0.677 nan 8.240 nan 0.000 0.555 66 W N 0.775 122.175 121.300 0.167 0.000 2.699 66 W HA 0.275 4.935 4.660 0.000 0.000 0.249 66 W C 0.285 176.782 176.519 -0.036 0.000 1.280 66 W CA 0.456 57.855 57.345 0.091 0.000 1.345 66 W CB -1.035 28.496 29.460 0.118 0.000 1.128 66 W HN 0.543 nan 8.180 nan 0.000 0.642 67 T N 0.644 114.781 114.554 -0.694 0.000 2.883 67 T HA 0.319 4.669 4.350 0.000 0.000 0.301 67 T C -0.519 173.960 174.700 -0.369 0.000 1.158 67 T CA -0.333 61.363 62.100 -0.673 0.000 1.007 67 T CB 1.841 69.928 68.868 -1.301 0.000 1.186 67 T HN -0.224 nan 8.240 nan 0.000 0.499 68 T N 2.535 116.979 114.554 -0.182 0.000 2.870 68 T HA 0.477 4.827 4.350 0.000 0.000 0.300 68 T C 0.199 174.958 174.700 0.098 0.000 0.989 68 T CA -0.333 61.765 62.100 -0.002 0.000 1.139 68 T CB 0.219 69.127 68.868 0.068 0.000 0.920 68 T HN 0.681 nan 8.240 nan 0.000 0.537 69 V N 2.989 122.927 119.914 0.041 0.000 2.667 69 V HA 0.524 4.644 4.120 0.000 0.000 0.308 69 V C 1.100 177.063 176.094 -0.218 0.000 1.048 69 V CA -1.113 61.133 62.300 -0.090 0.000 0.928 69 V CB 1.420 33.102 31.823 -0.235 0.000 1.004 69 V HN 1.047 nan 8.190 nan 0.000 0.444 70 W N 2.164 123.064 121.300 -0.667 0.000 2.436 70 W HA -0.064 4.596 4.660 0.000 0.000 0.284 70 W C 1.507 177.796 176.519 -0.384 0.000 1.225 70 W CA 1.388 58.160 57.345 -0.955 0.000 1.271 70 W CB -1.655 26.898 29.460 -1.512 0.000 1.114 70 W HN 0.749 nan 8.180 nan 0.000 0.559 71 T N -0.892 113.000 114.554 -1.105 0.000 2.977 71 T HA -0.221 4.129 4.350 0.000 0.000 0.271 71 T C 1.120 175.592 174.700 -0.379 0.000 1.105 71 T CA 1.598 63.119 62.100 -0.965 0.000 1.116 71 T CB -0.647 67.572 68.868 -1.083 0.000 0.878 71 T HN -0.082 nan 8.240 nan 0.000 0.509 72 D N 2.094 122.346 120.400 -0.245 0.000 2.172 72 D HA -0.068 4.572 4.640 0.000 0.000 0.196 72 D C 2.288 178.567 176.300 -0.035 0.000 0.999 72 D CA 1.484 55.427 54.000 -0.095 0.000 0.856 72 D CB -0.887 39.895 40.800 -0.030 0.000 0.934 72 D HN 0.621 nan 8.370 nan 0.000 0.453 73 G N -0.130 108.669 108.800 -0.003 0.000 2.598 73 G HA2 -0.094 3.866 3.960 0.000 0.000 0.215 73 G HA3 -0.094 3.866 3.960 0.000 0.000 0.215 73 G C 1.603 176.532 174.900 0.047 0.000 1.131 73 G CA -0.072 45.059 45.100 0.050 0.000 0.785 73 G HN 0.269 nan 8.290 nan 0.000 0.539 74 L N -0.256 120.977 121.223 0.017 0.000 2.313 74 L HA 0.148 4.488 4.340 0.000 0.000 0.214 74 L C 1.785 178.665 176.870 0.015 0.000 1.119 74 L CA 0.605 55.457 54.840 0.021 0.000 0.809 74 L CB 0.033 42.085 42.059 -0.011 0.000 0.933 74 L HN 0.258 nan 8.230 nan 0.000 0.449 75 T N -2.553 112.008 114.554 0.013 0.000 2.678 75 T HA 0.282 4.632 4.350 0.000 0.000 0.260 75 T C -0.457 174.296 174.700 0.089 0.000 0.932 75 T CA -0.438 61.699 62.100 0.062 0.000 1.043 75 T CB 1.931 70.821 68.868 0.037 0.000 1.413 75 T HN -0.124 nan 8.240 nan 0.000 0.568 76 S N 1.431 117.230 115.700 0.166 0.000 2.622 76 S HA 0.385 4.855 4.470 0.000 0.000 0.283 76 S C 0.794 175.455 174.600 0.102 0.000 1.197 76 S CA -0.706 57.544 58.200 0.084 0.000 1.146 76 S CB 0.386 63.590 63.200 0.007 0.000 1.007 76 S HN 0.567 nan 8.310 nan 0.000 0.478 77 L N 4.150 125.408 121.223 0.058 0.000 2.042 77 L HA -0.021 4.319 4.340 0.000 0.000 0.210 77 L C 1.857 178.707 176.870 -0.033 0.000 1.076 77 L CA 1.974 56.837 54.840 0.039 0.000 0.749 77 L CB -0.570 41.475 42.059 -0.022 0.000 0.893 77 L HN 0.614 nan 8.230 nan 0.000 0.432 78 D N -0.962 119.392 120.400 -0.076 0.000 2.158 78 D HA -0.254 4.386 4.640 0.000 0.000 0.197 78 D C 2.329 178.539 176.300 -0.149 0.000 0.995 78 D CA 1.179 55.111 54.000 -0.114 0.000 0.846 78 D CB -0.104 40.642 40.800 -0.091 0.000 0.941 78 D HN 0.310 nan 8.370 nan 0.000 0.456 79 R N -0.989 119.383 120.500 -0.214 0.000 2.115 79 R HA -0.111 4.229 4.340 0.000 0.000 0.226 79 R C 1.357 177.371 176.300 -0.478 0.000 1.100 79 R CA 1.022 56.871 56.100 -0.418 0.000 0.980 79 R CB 0.073 29.968 30.300 -0.677 0.000 0.875 79 R HN 0.241 nan 8.270 nan 0.000 0.445 80 Y N 0.263 120.542 120.300 -0.034 0.000 2.483 80 Y HA 0.151 4.701 4.550 0.000 0.000 0.258 80 Y C 0.108 176.005 175.900 -0.005 0.000 1.083 80 Y CA -0.332 57.754 58.100 -0.023 0.000 1.283 80 Y CB 0.243 38.688 38.460 -0.026 0.000 1.178 80 Y HN -0.084 nan 8.280 nan 0.000 0.515 81 K N 1.306 121.772 120.400 0.109 0.000 2.436 81 K HA 0.317 4.637 4.320 0.000 0.000 0.275 81 K C 0.637 177.282 176.600 0.076 0.000 0.999 81 K CA 0.098 56.467 56.287 0.137 0.000 0.980 81 K CB 0.623 33.134 32.500 0.018 0.000 0.919 81 K HN 0.137 nan 8.250 nan 0.000 0.484 82 G N 2.506 111.389 108.800 0.139 0.000 2.544 82 G HA2 0.183 4.143 3.960 0.000 0.000 0.242 82 G HA3 0.183 4.143 3.960 0.000 0.000 0.242 82 G C -0.783 174.099 174.900 -0.031 0.000 1.247 82 G CA -0.823 44.243 45.100 -0.055 0.000 0.840 82 G HN 0.658 nan 8.290 nan 0.000 0.578 83 R N 0.106 120.514 120.500 -0.154 0.000 2.502 83 R HA 0.277 4.617 4.340 0.000 0.000 0.300 83 R C -0.999 175.337 176.300 0.060 0.000 0.984 83 R CA -0.621 55.431 56.100 -0.081 0.000 0.882 83 R CB 1.761 31.863 30.300 -0.330 0.000 1.180 83 R HN 0.534 nan 8.270 nan 0.000 0.444 84 C N 5.337 124.701 119.300 0.106 0.000 2.520 84 C HA 0.201 4.661 4.460 0.000 0.000 0.369 84 C C 1.037 176.143 174.990 0.192 0.000 1.244 84 C CA -0.413 58.694 59.018 0.148 0.000 1.677 84 C CB -1.169 26.680 27.740 0.180 0.000 2.324 84 C HN 0.985 nan 8.230 nan 0.000 0.557 85 Y N 1.970 122.357 120.300 0.145 0.000 2.444 85 Y HA 0.532 5.083 4.550 0.000 0.000 0.249 85 Y C 0.209 176.178 175.900 0.115 0.000 1.134 85 Y CA -0.410 57.748 58.100 0.098 0.000 1.261 85 Y CB 0.025 38.598 38.460 0.189 0.000 1.143 85 Y HN 0.522 nan 8.280 nan 0.000 0.523 86 D N 0.462 120.807 120.400 -0.092 0.000 2.769 86 D HA 0.440 5.080 4.640 0.000 0.000 0.219 86 D C -1.717 174.694 176.300 0.185 0.000 1.245 86 D CA -0.363 53.649 54.000 0.021 0.000 0.801 86 D CB 1.831 42.522 40.800 -0.182 0.000 1.598 86 D HN 0.175 nan 8.370 nan 0.000 0.485 87 I N 2.232 122.933 120.570 0.218 0.000 2.478 87 I HA 0.305 4.475 4.170 0.000 0.000 0.287 87 I C -0.301 175.956 176.117 0.233 0.000 1.042 87 I CA -0.616 60.814 61.300 0.216 0.000 1.067 87 I CB 2.010 40.071 38.000 0.101 0.000 1.233 87 I HN 0.153 nan 8.210 nan 0.000 0.431 88 E N 7.729 128.099 120.200 0.283 0.000 2.175 88 E HA 0.374 4.724 4.350 0.000 0.000 0.278 88 E C -2.384 174.354 176.600 0.230 0.000 0.969 88 E CA -1.838 54.702 56.400 0.233 0.000 0.796 88 E CB 1.573 31.419 29.700 0.242 0.000 1.104 88 E HN 0.264 nan 8.360 nan 0.000 0.395 89 P HA 0.024 nan 4.420 nan 0.000 0.275 89 P C -0.523 176.750 177.300 -0.044 0.000 1.228 89 P CA -0.261 62.851 63.100 0.020 0.000 0.786 89 P CB 0.837 32.552 31.700 0.025 0.000 0.927 90 V N 4.835 124.659 119.914 -0.149 0.000 2.406 90 V HA 0.210 4.330 4.120 0.000 0.000 0.272 90 V C -1.768 174.279 176.094 -0.079 0.000 1.043 90 V CA -1.821 60.429 62.300 -0.083 0.000 0.915 90 V CB 0.685 32.460 31.823 -0.081 0.000 0.988 90 V HN 0.570 nan 8.190 nan 0.000 0.466 91 P HA 0.208 nan 4.420 nan 0.000 0.267 91 P C 0.858 178.138 177.300 -0.033 0.000 1.209 91 P CA 0.955 64.034 63.100 -0.035 0.000 0.763 91 P CB 0.936 32.622 31.700 -0.023 0.000 0.816 92 G N 1.809 110.589 108.800 -0.034 0.000 2.176 92 G HA2 -0.151 3.809 3.960 0.000 0.000 0.232 92 G HA3 -0.151 3.809 3.960 0.000 0.000 0.232 92 G C -0.177 174.702 174.900 -0.036 0.000 0.986 92 G CA -0.319 44.765 45.100 -0.026 0.000 0.643 92 G HN 0.562 nan 8.290 nan 0.000 0.522 93 E N 0.295 120.458 120.200 -0.062 0.000 2.234 93 E HA 0.426 4.776 4.350 0.000 0.000 0.266 93 E C -0.087 176.441 176.600 -0.120 0.000 0.877 93 E CA -0.331 56.019 56.400 -0.083 0.000 0.758 93 E CB 1.517 31.158 29.700 -0.099 0.000 1.170 93 E HN 0.262 nan 8.360 nan 0.000 0.415 94 D N 0.984 121.332 120.400 -0.087 0.000 2.249 94 D HA -0.088 4.552 4.640 0.000 0.000 0.205 94 D C 0.813 177.048 176.300 -0.109 0.000 0.962 94 D CA 0.616 54.571 54.000 -0.077 0.000 0.860 94 D CB 0.233 41.015 40.800 -0.029 0.000 0.955 94 D HN 0.164 nan 8.370 nan 0.000 0.505 95 N N -0.143 118.482 118.700 -0.124 0.000 2.466 95 N HA 0.105 4.845 4.740 0.000 0.000 0.272 95 N C -1.319 174.116 175.510 -0.125 0.000 1.455 95 N CA -0.109 52.899 53.050 -0.071 0.000 0.875 95 N CB 0.414 38.920 38.487 0.031 0.000 1.372 95 N HN -0.039 nan 8.380 nan 0.000 0.492 96 Q N 0.291 119.867 119.800 -0.373 0.000 2.375 96 Q HA 0.421 4.761 4.340 0.000 0.000 0.271 96 Q C -1.546 174.108 176.000 -0.577 0.000 1.074 96 Q CA -0.694 54.948 55.803 -0.268 0.000 0.808 96 Q CB 2.004 30.666 28.738 -0.127 0.000 1.327 96 Q HN 0.229 nan 8.270 nan 0.000 0.441 97 Y N 1.016 121.317 120.300 0.001 0.000 2.534 97 Y HA 0.404 4.954 4.550 0.000 0.000 0.345 97 Y C -0.418 175.478 175.900 -0.007 0.000 1.031 97 Y CA -1.095 57.007 58.100 0.004 0.000 1.022 97 Y CB 1.383 39.837 38.460 -0.011 0.000 1.292 97 Y HN 0.422 nan 8.280 nan 0.000 0.459 98 I N 2.842 123.500 120.570 0.147 0.000 2.301 98 I HA 0.431 4.601 4.170 0.000 0.000 0.292 98 I C 0.188 176.299 176.117 -0.009 0.000 1.046 98 I CA -0.576 60.731 61.300 0.012 0.000 1.282 98 I CB 0.274 38.275 38.000 0.002 0.000 1.409 98 I HN 0.701 nan 8.210 nan 0.000 0.484 99 A N 7.565 130.348 122.820 -0.062 0.000 2.276 99 A HA 0.632 4.952 4.320 0.000 0.000 0.316 99 A C -1.157 176.361 177.584 -0.110 0.000 1.229 99 A CA -0.391 51.636 52.037 -0.017 0.000 0.851 99 A CB 0.327 19.322 19.000 -0.009 0.000 1.165 99 A HN 0.528 nan 8.150 nan 0.000 0.513 100 Y N 1.575 121.823 120.300 -0.087 0.000 2.328 100 Y HA 0.487 5.037 4.550 0.000 0.000 0.337 100 Y C 0.124 175.866 175.900 -0.263 0.000 1.008 100 Y CA -0.371 57.604 58.100 -0.208 0.000 1.129 100 Y CB 1.827 39.932 38.460 -0.592 0.000 1.185 100 Y HN 0.392 nan 8.280 nan 0.000 0.476 101 V N 3.035 123.061 119.914 0.188 0.000 2.540 101 V HA 0.787 4.907 4.120 0.000 0.000 0.302 101 V C -0.358 175.857 176.094 0.203 0.000 1.035 101 V CA -1.096 61.285 62.300 0.137 0.000 0.873 101 V CB 1.629 33.464 31.823 0.020 0.000 0.992 101 V HN 0.852 nan 8.190 nan 0.000 0.428 102 A N 4.266 127.182 122.820 0.160 0.000 2.304 102 A HA 0.885 5.205 4.320 0.000 0.000 0.323 102 A C -1.289 176.179 177.584 -0.193 0.000 1.195 102 A CA -0.301 51.775 52.037 0.065 0.000 0.826 102 A CB 0.553 19.632 19.000 0.133 0.000 1.184 102 A HN 0.723 nan 8.150 nan 0.000 0.496 106 D N 1.682 122.168 120.400 0.143 0.000 2.265 106 D HA -0.084 4.556 4.640 0.000 0.000 0.208 106 D C 2.029 178.362 176.300 0.056 0.000 0.977 106 D CA 1.352 55.437 54.000 0.141 0.000 0.871 106 D CB -0.015 40.925 40.800 0.233 0.000 0.925 106 D HN 0.434 nan 8.370 nan 0.000 0.485 107 L N -0.869 120.298 121.223 -0.093 0.000 2.376 107 L HA -0.011 4.329 4.340 0.000 0.000 0.219 107 L C 0.173 176.689 176.870 -0.590 0.000 1.133 107 L CA 0.346 54.932 54.840 -0.423 0.000 0.816 107 L CB -0.157 41.476 42.059 -0.711 0.000 0.933 107 L HN -0.096 nan 8.230 nan 0.000 0.449 108 F N -0.357 119.552 119.950 -0.067 0.000 2.469 108 F HA 0.294 4.821 4.527 0.000 0.000 0.332 108 F C 0.643 176.475 175.800 0.052 0.000 1.103 108 F CA -1.167 56.789 58.000 -0.073 0.000 0.979 108 F CB 1.050 39.829 39.000 -0.368 0.000 1.137 108 F HN -0.182 nan 8.300 nan 0.000 0.463 109 E N 2.060 122.418 120.200 0.264 0.000 2.324 109 E HA 0.091 4.441 4.350 0.000 0.000 0.271 109 E C -0.709 176.035 176.600 0.241 0.000 1.028 109 E CA -0.494 56.019 56.400 0.188 0.000 0.890 109 E CB 0.514 30.279 29.700 0.109 0.000 1.004 109 E HN 0.506 nan 8.360 nan 0.000 0.431 110 E N 2.680 122.961 120.200 0.134 0.000 2.465 110 E HA 0.146 4.496 4.350 0.000 0.000 0.260 110 E C 0.913 177.301 176.600 -0.353 0.000 0.980 110 E CA 1.413 57.785 56.400 -0.046 0.000 0.927 110 E CB 0.508 30.181 29.700 -0.044 0.000 0.934 110 E HN 0.815 nan 8.360 nan 0.000 0.459 111 G N 2.497 110.691 108.800 -1.011 0.000 2.162 111 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 111 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 111 G C 0.337 174.793 174.900 -0.740 0.000 0.976 111 G CA 0.367 44.696 45.100 -1.285 0.000 0.655 111 G HN 0.567 nan 8.290 nan 0.000 0.533 112 S N -0.338 115.159 115.700 -0.338 0.000 2.622 112 S HA 0.547 5.017 4.470 0.000 0.000 0.283 112 S C 1.481 176.253 174.600 0.286 0.000 1.197 112 S CA 0.143 58.387 58.200 0.073 0.000 1.146 112 S CB 1.269 64.515 63.200 0.077 0.000 1.007 112 S HN 0.576 nan 8.310 nan 0.000 0.478 113 V N 4.751 124.829 119.914 0.275 0.000 2.343 113 V HA -0.130 3.990 4.120 0.000 0.000 0.247 113 V C 2.603 178.620 176.094 -0.129 0.000 1.051 113 V CA 2.456 64.743 62.300 -0.021 0.000 1.036 113 V CB -1.055 30.486 31.823 -0.470 0.000 0.654 113 V HN 0.841 nan 8.190 nan 0.000 0.451 114 T N 0.257 114.773 114.554 -0.063 0.000 2.653 114 T HA -0.290 4.060 4.350 0.000 0.000 0.268 114 T C 1.921 176.700 174.700 0.132 0.000 1.035 114 T CA 2.105 64.228 62.100 0.039 0.000 1.154 114 T CB -0.506 68.424 68.868 0.103 0.000 0.862 114 T HN 0.592 nan 8.240 nan 0.000 0.441 115 N N 0.417 119.216 118.700 0.165 0.000 2.216 115 N HA -0.052 4.688 4.740 0.000 0.000 0.183 115 N C 2.102 177.780 175.510 0.279 0.000 1.017 115 N CA 1.039 54.205 53.050 0.194 0.000 0.861 115 N CB -0.225 38.374 38.487 0.186 0.000 0.986 115 N HN 0.419 nan 8.380 nan 0.000 0.428 116 M N -0.301 119.517 119.600 0.364 0.000 2.086 116 M HA -0.163 4.317 4.480 0.000 0.000 0.261 116 M C 1.510 177.982 176.300 0.288 0.000 1.067 116 M CA 1.512 57.046 55.300 0.389 0.000 1.116 116 M CB -0.187 32.578 32.600 0.275 0.000 1.348 116 M HN 0.011 nan 8.290 nan 0.000 0.407 117 F N 0.594 120.551 119.950 0.012 0.000 2.171 117 F HA -0.174 4.353 4.527 0.000 0.000 0.300 117 F C 2.513 178.342 175.800 0.049 0.000 1.090 117 F CA 1.838 59.839 58.000 0.002 0.000 1.293 117 F CB -1.247 37.732 39.000 -0.035 0.000 1.013 117 F HN 0.191 nan 8.300 nan 0.000 0.486 118 T N -1.187 113.512 114.554 0.242 0.000 2.720 118 T HA -0.182 4.168 4.350 0.000 0.000 0.268 118 T C 2.340 177.101 174.700 0.102 0.000 1.037 118 T CA 1.738 63.931 62.100 0.154 0.000 1.144 118 T CB -0.431 68.512 68.868 0.124 0.000 0.864 118 T HN 0.158 nan 8.240 nan 0.000 0.444 119 S N 0.787 116.531 115.700 0.073 0.000 2.335 119 S HA 0.099 4.569 4.470 0.000 0.000 0.217 119 S C 2.057 176.664 174.600 0.012 0.000 1.032 119 S CA 0.815 59.013 58.200 -0.004 0.000 0.985 119 S CB -0.297 62.825 63.200 -0.129 0.000 0.896 119 S HN 0.405 nan 8.310 nan 0.000 0.445 120 I N 1.445 122.008 120.570 -0.012 0.000 2.439 120 I HA -0.048 4.122 4.170 0.000 0.000 0.251 120 I C 1.567 177.826 176.117 0.236 0.000 1.139 120 I CA 0.886 62.206 61.300 0.032 0.000 1.438 120 I CB -0.033 37.891 38.000 -0.126 0.000 1.085 120 I HN 0.251 nan 8.210 nan 0.000 0.427 121 V N -3.165 116.835 119.914 0.144 0.000 3.253 121 V HA 0.474 4.594 4.120 0.000 0.000 0.320 121 V C 1.611 177.817 176.094 0.187 0.000 1.442 121 V CA 0.278 62.725 62.300 0.244 0.000 1.097 121 V CB -0.346 31.420 31.823 -0.095 0.000 1.008 121 V HN 0.210 nan 8.190 nan 0.000 0.463 122 G N 1.862 110.763 108.800 0.169 0.000 2.453 122 G HA2 -0.171 3.789 3.960 0.000 0.000 0.215 122 G HA3 -0.171 3.789 3.960 0.000 0.000 0.215 122 G C 1.207 176.209 174.900 0.171 0.000 1.201 122 G CA 1.460 46.647 45.100 0.145 0.000 0.784 122 G HN 0.552 nan 8.290 nan 0.000 0.545 123 N N -0.579 118.244 118.700 0.205 0.000 2.360 123 N HA 0.002 4.742 4.740 0.000 0.000 0.211 123 N C 2.263 177.977 175.510 0.341 0.000 1.147 123 N CA 0.889 54.086 53.050 0.245 0.000 0.866 123 N CB 0.277 38.907 38.487 0.239 0.000 1.206 123 N HN 0.276 nan 8.380 nan 0.000 0.478 124 V N -1.038 119.020 119.914 0.240 0.000 2.720 124 V HA -0.068 4.052 4.120 0.000 0.000 0.256 124 V C 1.613 177.757 176.094 0.084 0.000 1.082 124 V CA 1.310 63.624 62.300 0.023 0.000 1.101 124 V CB -1.194 30.407 31.823 -0.370 0.000 0.693 124 V HN -0.061 nan 8.190 nan 0.000 0.479 125 F N 2.373 122.379 119.950 0.093 0.000 2.604 125 F HA 0.310 4.837 4.527 0.000 0.000 0.298 125 F C 2.298 178.223 175.800 0.209 0.000 1.131 125 F CA 1.044 59.126 58.000 0.136 0.000 1.457 125 F CB -0.632 38.438 39.000 0.117 0.000 1.095 125 F HN 0.340 nan 8.300 nan 0.000 0.574 126 G N -1.692 107.322 108.800 0.357 0.000 3.126 126 G HA2 0.035 3.995 3.960 0.000 0.000 0.224 126 G HA3 0.035 3.995 3.960 0.000 0.000 0.224 126 G C 0.147 175.135 174.900 0.147 0.000 1.142 126 G CA -0.201 45.030 45.100 0.218 0.000 0.759 126 G HN 0.025 nan 8.290 nan 0.000 0.550 127 F N 1.490 121.450 119.950 0.016 0.000 2.578 127 F HA 0.218 4.745 4.527 0.000 0.000 0.376 127 F C 1.749 177.541 175.800 -0.013 0.000 1.085 127 F CA 0.116 58.105 58.000 -0.017 0.000 1.260 127 F CB 1.159 40.120 39.000 -0.066 0.000 1.095 127 F HN -0.060 nan 8.300 nan 0.000 0.573 128 K N 2.701 123.110 120.400 0.016 0.000 2.152 128 K HA -0.168 4.153 4.320 0.000 0.000 0.206 128 K C 1.923 178.564 176.600 0.069 0.000 1.048 128 K CA 1.292 57.590 56.287 0.017 0.000 0.933 128 K CB -0.139 32.338 32.500 -0.039 0.000 0.721 128 K HN 0.712 nan 8.250 nan 0.000 0.447 129 A N 1.056 123.957 122.820 0.135 0.000 2.209 129 A HA 0.025 4.345 4.320 0.000 0.000 0.212 129 A C 0.677 178.299 177.584 0.063 0.000 1.158 129 A CA 0.477 52.579 52.037 0.107 0.000 0.742 129 A CB -0.468 18.623 19.000 0.151 0.000 0.790 129 A HN 0.232 nan 8.150 nan 0.000 0.472 130 L N -5.873 115.392 121.223 0.069 0.000 2.323 130 L HA 0.685 5.025 4.340 0.000 0.000 0.265 130 L C 0.552 177.454 176.870 0.053 0.000 1.012 130 L CA -0.794 54.067 54.840 0.034 0.000 0.820 130 L CB 1.372 43.418 42.059 -0.022 0.000 1.334 130 L HN -0.038 nan 8.230 nan 0.000 0.427 131 R N 1.107 121.638 120.500 0.051 0.000 2.237 131 R HA 0.700 5.040 4.340 0.000 0.000 0.195 131 R C -0.132 176.216 176.300 0.079 0.000 0.956 131 R CA 0.574 56.705 56.100 0.051 0.000 1.029 131 R CB 0.604 30.929 30.300 0.042 0.000 0.972 131 R HN 0.845 nan 8.270 nan 0.000 0.493 132 A N 0.863 123.758 122.820 0.125 0.000 2.594 132 A HA 0.559 4.879 4.320 0.000 0.000 0.296 132 A C -2.129 175.563 177.584 0.181 0.000 1.056 132 A CA -0.643 51.558 52.037 0.273 0.000 0.693 132 A CB 1.536 20.665 19.000 0.214 0.000 1.278 132 A HN 0.044 nan 8.150 nan 0.000 0.408 133 L N 0.987 122.325 121.223 0.192 0.000 2.493 133 L HA 0.781 5.121 4.340 0.000 0.000 0.265 133 L C -0.591 176.197 176.870 -0.137 0.000 0.954 133 L CA -0.096 54.637 54.840 -0.178 0.000 0.844 133 L CB 1.885 43.555 42.059 -0.648 0.000 1.302 133 L HN 0.824 nan 8.230 nan 0.000 0.405 134 R N 4.259 124.769 120.500 0.017 0.000 2.532 134 R HA 0.538 4.878 4.340 0.000 0.000 0.297 134 R C -1.690 174.682 176.300 0.121 0.000 0.984 134 R CA -0.920 55.265 56.100 0.141 0.000 0.884 134 R CB 1.645 32.005 30.300 0.099 0.000 1.182 134 R HN 0.665 nan 8.270 nan 0.000 0.442 135 L N 4.766 126.097 121.223 0.181 0.000 2.325 135 L HA 0.185 4.525 4.340 0.000 0.000 0.284 135 L C 0.757 177.528 176.870 -0.165 0.000 1.089 135 L CA 0.637 55.399 54.840 -0.131 0.000 0.836 135 L CB 0.947 42.922 42.059 -0.141 0.000 1.184 135 L HN 0.709 nan 8.230 nan 0.000 0.444 136 E N 2.319 122.316 120.200 -0.340 0.000 2.216 136 E HA 0.092 4.442 4.350 0.000 0.000 0.192 136 E C -0.201 176.163 176.600 -0.393 0.000 0.973 136 E CA 0.479 56.631 56.400 -0.413 0.000 0.851 136 E CB 0.430 29.612 29.700 -0.863 0.000 0.804 136 E HN 0.684 nan 8.360 nan 0.000 0.477 137 D N -1.123 119.055 120.400 -0.371 0.000 2.653 137 D HA 0.395 5.036 4.640 0.000 0.000 0.258 137 D C -1.563 174.785 176.300 0.081 0.000 1.252 137 D CA -0.458 53.480 54.000 -0.103 0.000 0.777 137 D CB 1.395 42.141 40.800 -0.090 0.000 1.339 137 D HN -0.155 nan 8.370 nan 0.000 0.422 138 L N 1.336 122.640 121.223 0.135 0.000 2.436 138 L HA 0.483 4.823 4.340 0.000 0.000 0.268 138 L C -0.321 176.479 176.870 -0.117 0.000 0.974 138 L CA -0.888 53.936 54.840 -0.027 0.000 0.826 138 L CB 2.272 44.255 42.059 -0.126 0.000 1.291 138 L HN 0.184 nan 8.230 nan 0.000 0.406 139 R N 4.373 124.566 120.500 -0.511 0.000 2.205 139 R HA 0.364 4.704 4.340 0.000 0.000 0.342 139 R C -0.882 175.210 176.300 -0.347 0.000 1.058 139 R CA -0.609 55.203 56.100 -0.480 0.000 0.904 139 R CB 0.390 30.230 30.300 -0.768 0.000 1.089 139 R HN 0.426 nan 8.270 nan 0.000 0.471 140 I N 7.794 128.166 120.570 -0.329 0.000 2.301 140 I HA 0.258 4.428 4.170 0.000 0.000 0.292 140 I C -1.939 174.035 176.117 -0.239 0.000 1.046 140 I CA -2.833 58.307 61.300 -0.267 0.000 1.282 140 I CB 0.895 38.701 38.000 -0.323 0.000 1.409 140 I HN 0.246 nan 8.210 nan 0.000 0.484 141 P HA 0.218 nan 4.420 nan 0.000 0.275 141 P C -2.241 175.049 177.300 -0.018 0.000 1.228 141 P CA -1.446 61.609 63.100 -0.075 0.000 0.786 141 P CB 0.461 32.143 31.700 -0.030 0.000 0.927 142 P HA -0.231 nan 4.420 nan 0.000 0.216 142 P C 1.501 178.846 177.300 0.075 0.000 1.154 142 P CA 2.395 65.514 63.100 0.032 0.000 0.865 142 P CB -0.469 31.256 31.700 0.040 0.000 0.789 143 A N -2.346 120.524 122.820 0.084 0.000 2.019 143 A HA -0.220 4.100 4.320 0.000 0.000 0.219 143 A C 2.173 179.876 177.584 0.198 0.000 1.164 143 A CA 1.354 53.460 52.037 0.115 0.000 0.644 143 A CB -1.571 17.488 19.000 0.098 0.000 0.805 143 A HN 0.166 nan 8.150 nan 0.000 0.449 144 Y N -0.181 120.149 120.300 0.049 0.000 2.301 144 Y HA 0.006 4.556 4.550 0.000 0.000 0.295 144 Y C 2.359 178.399 175.900 0.233 0.000 1.119 144 Y CA 0.910 59.072 58.100 0.104 0.000 1.162 144 Y CB -0.324 38.153 38.460 0.029 0.000 1.046 144 Y HN 0.038 nan 8.280 nan 0.000 0.538 145 V N 0.979 120.963 119.914 0.116 0.000 2.317 145 V HA -0.355 3.765 4.120 0.000 0.000 0.251 145 V C 2.257 178.460 176.094 0.182 0.000 1.065 145 V CA 2.186 64.546 62.300 0.101 0.000 1.049 145 V CB -0.547 31.324 31.823 0.079 0.000 0.651 145 V HN 0.270 nan 8.190 nan 0.000 0.450 146 K N 0.441 120.919 120.400 0.129 0.000 2.362 146 K HA -0.089 4.231 4.320 0.000 0.000 0.200 146 K C 2.113 178.748 176.600 0.058 0.000 1.046 146 K CA 1.547 57.893 56.287 0.098 0.000 0.952 146 K CB -0.746 31.800 32.500 0.077 0.000 0.753 146 K HN 0.777 nan 8.250 nan 0.000 0.466 147 T N -1.941 112.620 114.554 0.013 0.000 3.085 147 T HA 0.042 4.392 4.350 0.000 0.000 0.263 147 T C 0.591 175.103 174.700 -0.313 0.000 1.127 147 T CA -0.006 61.995 62.100 -0.165 0.000 1.103 147 T CB -0.236 68.463 68.868 -0.280 0.000 0.921 147 T HN -0.154 nan 8.240 nan 0.000 0.510 148 F N 0.695 120.564 119.950 -0.134 0.000 2.404 148 F HA 0.512 5.039 4.527 0.000 0.000 0.339 148 F C 1.410 177.172 175.800 -0.062 0.000 1.105 148 F CA -1.343 56.591 58.000 -0.111 0.000 1.087 148 F CB 1.449 40.371 39.000 -0.129 0.000 1.143 148 F HN -0.259 nan 8.300 nan 0.000 0.491 149 V N 2.410 122.379 119.914 0.092 0.000 2.332 149 V HA -0.050 4.070 4.120 0.000 0.000 0.248 149 V C 1.420 177.547 176.094 0.056 0.000 1.055 149 V CA 1.609 63.937 62.300 0.047 0.000 1.038 149 V CB -1.406 30.425 31.823 0.013 0.000 0.651 149 V HN 1.167 nan 8.190 nan 0.000 0.450 153 H N -0.772 118.338 119.070 0.067 0.000 1.955 153 H HA 0.483 5.039 4.556 0.000 0.000 0.196 153 H C 1.035 176.394 175.328 0.051 0.000 0.891 153 H CA 1.187 57.297 56.048 0.105 0.000 1.001 153 H CB 0.396 30.320 29.762 0.270 0.000 1.195 153 H HN 0.295 nan 8.280 nan 0.000 0.384 154 G N 1.170 110.046 108.800 0.126 0.000 2.746 154 G HA2 -0.216 3.745 3.960 0.000 0.000 0.685 154 G HA3 -0.216 3.745 3.960 0.000 0.000 0.685 154 G C 0.786 175.707 174.900 0.034 0.000 1.350 154 G CA -0.016 45.104 45.100 0.034 0.000 0.837 154 G HN 0.214 nan 8.290 nan 0.000 0.564 155 I N 0.257 120.829 120.570 0.003 0.000 2.163 155 I HA -0.248 3.922 4.170 0.000 0.000 0.243 155 I C 2.987 179.123 176.117 0.031 0.000 1.085 155 I CA 2.337 63.637 61.300 -0.000 0.000 1.347 155 I CB -0.320 37.677 38.000 -0.004 0.000 1.044 155 I HN 0.616 nan 8.210 nan 0.000 0.408 156 Q N 0.186 120.021 119.800 0.059 0.000 2.061 156 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 156 Q C 2.315 178.386 176.000 0.119 0.000 0.984 156 Q CA 1.593 57.453 55.803 0.094 0.000 0.846 156 Q CB -0.696 28.095 28.738 0.088 0.000 0.902 156 Q HN 0.350 nan 8.270 nan 0.000 0.421 157 V N 0.684 120.676 119.914 0.130 0.000 2.427 157 V HA -0.239 3.881 4.120 0.000 0.000 0.248 157 V C 2.204 178.417 176.094 0.197 0.000 1.051 157 V CA 1.923 64.330 62.300 0.179 0.000 1.048 157 V CB -0.545 31.424 31.823 0.242 0.000 0.666 157 V HN 0.445 nan 8.190 nan 0.000 0.456 158 E N 0.342 120.601 120.200 0.098 0.000 2.058 158 E HA -0.255 4.095 4.350 0.000 0.000 0.194 158 E C 2.503 179.088 176.600 -0.026 0.000 0.997 158 E CA 1.444 57.765 56.400 -0.132 0.000 0.801 158 E CB -0.066 29.341 29.700 -0.488 0.000 0.746 158 E HN 0.491 nan 8.360 nan 0.000 0.450 159 R N 0.306 120.787 120.500 -0.032 0.000 2.096 159 R HA -0.130 4.210 4.340 0.000 0.000 0.235 159 R C 1.987 178.195 176.300 -0.154 0.000 1.127 159 R CA 1.491 57.514 56.100 -0.129 0.000 0.968 159 R CB -0.175 30.090 30.300 -0.058 0.000 0.861 159 R HN 0.272 nan 8.270 nan 0.000 0.440 160 D N 0.475 120.929 120.400 0.091 0.000 2.117 160 D HA -0.122 4.518 4.640 0.000 0.000 0.197 160 D C 1.684 178.063 176.300 0.131 0.000 0.987 160 D CA 1.281 55.392 54.000 0.184 0.000 0.829 160 D CB 0.016 40.938 40.800 0.204 0.000 0.961 160 D HN 0.202 nan 8.370 nan 0.000 0.460 161 K N 0.018 120.513 120.400 0.159 0.000 2.116 161 K HA 0.068 4.388 4.320 0.000 0.000 0.203 161 K C 2.141 178.823 176.600 0.137 0.000 1.052 161 K CA 0.372 56.750 56.287 0.152 0.000 0.952 161 K CB 0.069 32.674 32.500 0.175 0.000 0.729 161 K HN 0.122 nan 8.250 nan 0.000 0.446 162 L N 0.664 121.976 121.223 0.148 0.000 2.395 162 L HA -0.019 4.321 4.340 0.000 0.000 0.218 162 L C 0.623 177.465 176.870 -0.047 0.000 1.130 162 L CA 0.156 55.045 54.840 0.081 0.000 0.826 162 L CB -0.500 41.609 42.059 0.083 0.000 0.941 162 L HN 0.396 nan 8.230 nan 0.000 0.451 163 N N 1.330 119.956 118.700 -0.123 0.000 2.740 163 N HA -0.189 4.551 4.740 0.000 0.000 0.248 163 N C -0.555 174.738 175.510 -0.362 0.000 1.062 163 N CA 0.451 53.398 53.050 -0.171 0.000 0.704 163 N CB -0.397 38.105 38.487 0.026 0.000 0.968 163 N HN 0.392 nan 8.380 nan 0.000 0.547 164 K N 1.483 121.481 120.400 -0.671 0.000 2.502 164 K HA 0.391 4.711 4.320 0.000 0.000 0.254 164 K C -1.390 174.828 176.600 -0.637 0.000 0.947 164 K CA -0.356 55.651 56.287 -0.466 0.000 0.834 164 K CB 1.062 33.412 32.500 -0.250 0.000 1.112 164 K HN 0.113 nan 8.250 nan 0.000 0.427 165 Y N -0.655 119.653 120.300 0.014 0.000 2.581 165 Y HA 0.452 5.002 4.550 0.000 0.000 0.345 165 Y C 1.096 177.002 175.900 0.010 0.000 1.036 165 Y CA -0.722 57.387 58.100 0.015 0.000 1.042 165 Y CB 2.467 40.937 38.460 0.018 0.000 1.289 165 Y HN 0.738 nan 8.280 nan 0.000 0.471 166 G N 1.136 110.045 108.800 0.181 0.000 2.176 166 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 166 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 166 G C -0.179 174.759 174.900 0.064 0.000 0.979 166 G CA 0.264 45.426 45.100 0.104 0.000 0.641 166 G HN 0.899 nan 8.290 nan 0.000 0.530 167 R N -1.201 119.331 120.500 0.054 0.000 2.716 167 R HA 0.642 4.982 4.340 0.000 0.000 0.271 167 R C 0.401 176.717 176.300 0.027 0.000 1.028 167 R CA -0.506 55.615 56.100 0.036 0.000 0.883 167 R CB 0.191 30.505 30.300 0.023 0.000 1.250 167 R HN 0.951 nan 8.270 nan 0.000 0.465 168 G N 1.286 110.104 108.800 0.030 0.000 2.554 168 G HA2 0.332 4.292 3.960 0.000 0.000 0.238 168 G HA3 0.332 4.292 3.960 0.000 0.000 0.238 168 G C -0.161 174.743 174.900 0.007 0.000 1.259 168 G CA -0.779 44.332 45.100 0.019 0.000 0.843 168 G HN 0.375 nan 8.290 nan 0.000 0.582 169 L N 0.136 121.359 121.223 -0.000 0.000 2.399 169 L HA 0.454 4.794 4.340 0.000 0.000 0.266 169 L C 0.185 177.082 176.870 0.045 0.000 1.114 169 L CA -0.544 54.303 54.840 0.011 0.000 0.804 169 L CB 1.113 43.222 42.059 0.083 0.000 1.146 169 L HN 0.222 nan 8.230 nan 0.000 0.451 170 L N 1.279 122.525 121.223 0.039 0.000 2.333 170 L HA 0.685 5.025 4.340 0.000 0.000 0.280 170 L C 0.214 177.153 176.870 0.116 0.000 1.004 170 L CA -0.264 54.635 54.840 0.097 0.000 0.820 170 L CB 1.789 43.889 42.059 0.069 0.000 1.247 170 L HN 0.725 nan 8.230 nan 0.000 0.416 171 G N 0.908 109.793 108.800 0.142 0.000 3.140 171 G HA2 0.657 4.617 3.960 0.000 0.000 0.271 171 G HA3 0.657 4.617 3.960 0.000 0.000 0.271 171 G C -1.792 173.138 174.900 0.050 0.000 1.370 171 G CA -0.537 44.619 45.100 0.093 0.000 1.014 171 G HN 0.683 nan 8.290 nan 0.000 0.541 172 C N -0.255 119.020 119.300 -0.041 0.000 3.178 172 C HA 0.621 5.081 4.460 0.000 0.000 0.428 172 C C -0.311 174.635 174.990 -0.073 0.000 0.967 172 C CA -0.492 58.517 59.018 -0.015 0.000 1.205 172 C CB 0.442 28.199 27.740 0.028 0.000 1.584 172 C HN 0.843 nan 8.230 nan 0.000 0.591 173 T N 7.025 121.559 114.554 -0.033 0.000 2.832 173 T HA 0.398 4.748 4.350 0.000 0.000 0.296 173 T C 0.550 175.243 174.700 -0.012 0.000 0.968 173 T CA -0.220 61.870 62.100 -0.016 0.000 1.107 173 T CB 0.358 69.248 68.868 0.038 0.000 0.916 173 T HN 0.580 nan 8.240 nan 0.000 0.517 174 I N 4.018 124.568 120.570 -0.035 0.000 2.692 174 I HA 0.214 4.384 4.170 0.000 0.000 0.284 174 I C 0.687 176.776 176.117 -0.047 0.000 1.159 174 I CA 0.106 61.328 61.300 -0.131 0.000 1.423 174 I CB 0.046 37.750 38.000 -0.493 0.000 1.380 174 I HN 0.455 nan 8.210 nan 0.000 0.580 175 K N 6.326 126.701 120.400 -0.042 0.000 2.443 175 K HA 0.564 4.884 4.320 0.000 0.000 0.251 175 K C -2.433 174.170 176.600 0.005 0.000 0.972 175 K CA -1.606 54.688 56.287 0.013 0.000 0.833 175 K CB 1.555 34.075 32.500 0.034 0.000 1.317 175 K HN 0.281 nan 8.250 nan 0.000 0.441 176 P HA 0.121 nan 4.420 nan 0.000 0.271 176 P C 0.338 177.669 177.300 0.051 0.000 1.233 176 P CA -0.151 62.964 63.100 0.024 0.000 0.789 176 P CB 0.835 32.532 31.700 -0.005 0.000 0.951 177 K N -0.028 120.401 120.400 0.047 0.000 2.020 177 K HA -0.087 4.233 4.320 0.000 0.000 0.212 177 K C 0.787 177.448 176.600 0.102 0.000 1.050 177 K CA 1.306 57.640 56.287 0.078 0.000 0.929 177 K CB -0.301 32.228 32.500 0.048 0.000 0.714 177 K HN 0.386 nan 8.250 nan 0.000 0.443 178 L N -2.261 118.954 121.223 -0.014 0.000 2.309 178 L HA 0.415 4.755 4.340 0.000 0.000 0.261 178 L C 0.746 177.303 176.870 -0.523 0.000 1.021 178 L CA -0.338 54.379 54.840 -0.205 0.000 0.823 178 L CB 2.244 44.206 42.059 -0.161 0.000 1.366 178 L HN 0.475 nan 8.230 nan 0.000 0.423 179 G N 0.907 108.921 108.800 -1.309 0.000 2.238 179 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 179 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 179 G C -0.127 174.588 174.900 -0.308 0.000 0.996 179 G CA -0.534 44.039 45.100 -0.877 0.000 0.632 179 G HN 0.310 nan 8.290 nan 0.000 0.503 180 L N 2.508 123.706 121.223 -0.042 0.000 2.371 180 L HA 0.527 4.867 4.340 0.000 0.000 0.272 180 L C 1.515 178.587 176.870 0.338 0.000 1.124 180 L CA 0.019 54.971 54.840 0.187 0.000 0.816 180 L CB 1.360 43.593 42.059 0.291 0.000 1.129 180 L HN 0.472 nan 8.230 nan 0.000 0.448 181 S N 1.820 117.660 115.700 0.233 0.000 2.593 181 S HA 0.253 4.723 4.470 0.000 0.000 0.269 181 S C 1.133 175.849 174.600 0.192 0.000 1.334 181 S CA -0.168 58.153 58.200 0.201 0.000 1.015 181 S CB 1.557 64.819 63.200 0.102 0.000 0.912 181 S HN 0.717 nan 8.310 nan 0.000 0.541 182 A N 2.148 125.066 122.820 0.165 0.000 1.892 182 A HA -0.191 4.129 4.320 0.000 0.000 0.218 182 A C 2.129 179.743 177.584 0.050 0.000 1.188 182 A CA 2.317 54.484 52.037 0.217 0.000 0.631 182 A CB -1.230 17.986 19.000 0.360 0.000 0.822 182 A HN 0.984 nan 8.150 nan 0.000 0.447 183 K N -0.035 120.152 120.400 -0.354 0.000 2.032 183 K HA -0.171 4.149 4.320 0.000 0.000 0.209 183 K C 1.704 178.121 176.600 -0.305 0.000 1.048 183 K CA 1.995 57.777 56.287 -0.842 0.000 0.927 183 K CB -0.282 31.754 32.500 -0.772 0.000 0.712 183 K HN 0.454 nan 8.250 nan 0.000 0.441 184 N N -0.576 118.066 118.700 -0.097 0.000 2.244 184 N HA -0.136 4.604 4.740 0.000 0.000 0.183 184 N C 1.500 177.042 175.510 0.052 0.000 1.016 184 N CA 0.928 53.973 53.050 -0.010 0.000 0.866 184 N CB -0.307 38.196 38.487 0.027 0.000 0.980 184 N HN 0.251 nan 8.380 nan 0.000 0.430 185 Y N 1.252 121.555 120.300 0.005 0.000 2.128 185 Y HA -0.135 4.415 4.550 0.000 0.000 0.284 185 Y C 2.450 178.360 175.900 0.016 0.000 1.154 185 Y CA 1.883 60.010 58.100 0.044 0.000 1.149 185 Y CB -0.630 37.886 38.460 0.093 0.000 0.976 185 Y HN 0.075 nan 8.280 nan 0.000 0.505 186 G N -0.818 108.076 108.800 0.157 0.000 2.422 186 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 186 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 186 G C 1.742 176.689 174.900 0.078 0.000 1.140 186 G CA 0.728 45.894 45.100 0.110 0.000 0.775 186 G HN 0.334 nan 8.290 nan 0.000 0.545 187 R N 0.569 121.089 120.500 0.034 0.000 2.073 187 R HA 0.047 4.387 4.340 0.000 0.000 0.234 187 R C 2.802 179.144 176.300 0.070 0.000 1.134 187 R CA 1.550 57.691 56.100 0.069 0.000 0.952 187 R CB -0.456 29.851 30.300 0.012 0.000 0.850 187 R HN 0.231 nan 8.270 nan 0.000 0.433 188 A N 0.478 123.294 122.820 -0.005 0.000 1.902 188 A HA -0.105 4.215 4.320 0.000 0.000 0.217 188 A C 2.293 179.851 177.584 -0.044 0.000 1.181 188 A CA 1.656 53.663 52.037 -0.049 0.000 0.623 188 A CB -0.572 18.351 19.000 -0.128 0.000 0.818 188 A HN 0.249 nan 8.150 nan 0.000 0.443 189 V N -1.206 118.690 119.914 -0.029 0.000 2.261 189 V HA -0.279 3.841 4.120 0.000 0.000 0.246 189 V C 2.389 178.515 176.094 0.052 0.000 1.047 189 V CA 2.140 64.447 62.300 0.010 0.000 1.015 189 V CB -1.058 30.754 31.823 -0.018 0.000 0.642 189 V HN 0.752 nan 8.190 nan 0.000 0.446 190 Y N 1.475 121.766 120.300 -0.015 0.000 2.165 190 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 190 Y C 2.510 178.408 175.900 -0.003 0.000 1.155 190 Y CA 1.993 60.091 58.100 -0.002 0.000 1.164 190 Y CB -0.284 38.181 38.460 0.007 0.000 0.978 190 Y HN 0.285 nan 8.280 nan 0.000 0.513 191 E N -0.624 119.381 120.200 -0.326 0.000 2.152 191 E HA -0.160 4.190 4.350 0.000 0.000 0.192 191 E C 2.445 178.893 176.600 -0.254 0.000 0.983 191 E CA 1.196 57.354 56.400 -0.403 0.000 0.818 191 E CB -0.716 28.880 29.700 -0.174 0.000 0.758 191 E HN 0.553 nan 8.360 nan 0.000 0.467 192 C N 0.676 119.888 119.300 -0.146 0.000 2.462 192 C HA -0.046 4.414 4.460 0.000 0.000 0.278 192 C C 2.847 177.778 174.990 -0.100 0.000 1.253 192 C CA 0.313 59.275 59.018 -0.093 0.000 1.713 192 C CB -1.119 26.595 27.740 -0.044 0.000 2.049 192 C HN 0.347 nan 8.230 nan 0.000 0.477 193 L N 1.339 122.510 121.223 -0.087 0.000 2.083 193 L HA -0.152 4.188 4.340 0.000 0.000 0.209 193 L C 2.918 179.733 176.870 -0.090 0.000 1.083 193 L CA 1.724 56.528 54.840 -0.062 0.000 0.752 193 L CB -0.726 41.330 42.059 -0.004 0.000 0.899 193 L HN 0.482 nan 8.230 nan 0.000 0.433 194 R N 0.458 120.854 120.500 -0.173 0.000 2.189 194 R HA -0.063 4.277 4.340 0.000 0.000 0.223 194 R C 1.897 178.122 176.300 -0.126 0.000 1.092 194 R CA 1.302 57.302 56.100 -0.166 0.000 0.989 194 R CB -0.697 29.397 30.300 -0.343 0.000 0.876 194 R HN 0.253 nan 8.270 nan 0.000 0.457 195 G N -0.592 108.127 108.800 -0.134 0.000 2.920 195 G HA2 0.240 4.200 3.960 0.000 0.000 0.208 195 G HA3 0.240 4.200 3.960 0.000 0.000 0.208 195 G C 0.892 175.746 174.900 -0.077 0.000 1.159 195 G CA 0.300 45.338 45.100 -0.103 0.000 0.784 195 G HN 0.594 nan 8.290 nan 0.000 0.535 196 G N -0.799 107.959 108.800 -0.071 0.000 2.318 196 G HA2 -0.167 3.793 3.960 0.000 0.000 0.172 196 G HA3 -0.167 3.793 3.960 0.000 0.000 0.172 196 G C 0.278 175.138 174.900 -0.067 0.000 1.002 196 G CA -0.357 44.708 45.100 -0.059 0.000 0.697 196 G HN 0.320 nan 8.290 nan 0.000 0.483 197 L N 1.568 122.751 121.223 -0.068 0.000 2.397 197 L HA 0.336 4.676 4.340 0.000 0.000 0.271 197 L C 1.108 177.904 176.870 -0.124 0.000 1.148 197 L CA -0.592 54.208 54.840 -0.066 0.000 0.825 197 L CB 0.591 42.630 42.059 -0.032 0.000 1.117 197 L HN 0.010 nan 8.230 nan 0.000 0.456 198 D N 1.601 121.874 120.400 -0.211 0.000 2.162 198 D HA 0.017 4.657 4.640 0.000 0.000 0.203 198 D C -0.107 175.847 176.300 -0.576 0.000 0.967 198 D CA 1.560 55.275 54.000 -0.475 0.000 0.840 198 D CB 0.261 40.620 40.800 -0.735 0.000 0.972 198 D HN 0.148 nan 8.370 nan 0.000 0.482 199 F N -0.117 119.806 119.950 -0.045 0.000 2.588 199 F HA 0.302 4.829 4.527 0.000 0.000 0.310 199 F C 0.608 176.262 175.800 -0.243 0.000 1.082 199 F CA -1.085 56.824 58.000 -0.152 0.000 0.929 199 F CB 1.758 40.623 39.000 -0.225 0.000 1.254 199 F HN -0.343 nan 8.300 nan 0.000 0.455 203 D N 1.324 121.849 120.400 0.210 0.000 2.419 203 D HA -0.040 4.600 4.640 0.000 0.000 0.236 203 D C 1.608 177.899 176.300 -0.016 0.000 1.165 203 D CA 0.135 54.190 54.000 0.091 0.000 0.882 203 D CB 1.010 41.880 40.800 0.116 0.000 1.201 203 D HN 0.417 nan 8.370 nan 0.000 0.443 204 E N 2.697 122.767 120.200 -0.216 0.000 2.147 204 E HA -0.292 4.058 4.350 0.000 0.000 0.199 204 E C 0.755 177.247 176.600 -0.180 0.000 1.005 204 E CA 1.409 57.560 56.400 -0.414 0.000 0.810 204 E CB -0.429 28.634 29.700 -1.061 0.000 0.736 204 E HN 0.535 nan 8.360 nan 0.000 0.460 205 N N 0.993 119.641 118.700 -0.086 0.000 2.336 205 N HA -0.002 4.738 4.740 0.000 0.000 0.189 205 N C 0.080 175.625 175.510 0.058 0.000 1.113 205 N CA -0.019 53.022 53.050 -0.014 0.000 0.858 205 N CB 0.051 38.540 38.487 0.004 0.000 0.970 205 N HN -0.030 nan 8.380 nan 0.000 0.471 206 V N 1.968 121.930 119.914 0.081 0.000 2.397 206 V HA 0.144 4.264 4.120 0.000 0.000 0.262 206 V C 0.346 176.483 176.094 0.071 0.000 1.047 206 V CA -0.098 62.270 62.300 0.113 0.000 1.003 206 V CB -0.566 31.335 31.823 0.131 0.000 1.037 206 V HN 0.320 nan 8.190 nan 0.000 0.480 207 N N 2.599 121.325 118.700 0.044 0.000 2.690 207 N HA 0.247 4.987 4.740 0.000 0.000 0.187 207 N C -0.162 175.373 175.510 0.041 0.000 1.295 207 N CA -0.345 52.725 53.050 0.034 0.000 1.100 207 N CB 0.542 39.025 38.487 -0.006 0.000 1.336 207 N HN 0.501 nan 8.380 nan 0.000 0.458 208 S N 0.203 115.902 115.700 -0.002 0.000 2.677 208 S HA 0.452 4.922 4.470 0.000 0.000 0.283 208 S C -1.711 172.812 174.600 -0.128 0.000 1.159 208 S CA -0.422 57.778 58.200 -0.000 0.000 1.001 208 S CB 1.182 64.495 63.200 0.189 0.000 1.032 208 S HN 0.249 nan 8.310 nan 0.000 0.487 209 Q N 3.340 122.943 119.800 -0.328 0.000 2.544 209 Q HA 0.496 4.836 4.340 0.000 0.000 0.291 209 Q C -2.060 173.675 176.000 -0.441 0.000 1.068 209 Q CA -1.846 53.694 55.803 -0.437 0.000 0.785 209 Q CB 1.623 29.914 28.738 -0.745 0.000 1.481 209 Q HN 0.270 nan 8.270 nan 0.000 0.430 210 P HA -0.177 nan 4.420 nan 0.000 0.216 210 P C 0.544 177.790 177.300 -0.089 0.000 1.150 210 P CA 1.373 64.408 63.100 -0.108 0.000 0.843 210 P CB 0.045 31.753 31.700 0.014 0.000 0.787 211 F N -2.636 117.328 119.950 0.023 0.000 2.558 211 F HA 0.282 4.809 4.527 0.000 0.000 0.298 211 F C 0.976 176.794 175.800 0.030 0.000 1.119 211 F CA 0.108 58.125 58.000 0.028 0.000 1.451 211 F CB -0.532 38.489 39.000 0.036 0.000 1.091 211 F HN -0.188 nan 8.300 nan 0.000 0.563 212 M N 1.412 120.745 119.600 -0.445 0.000 2.331 212 M HA 0.327 4.807 4.480 0.000 0.000 0.228 212 M C -1.450 174.684 176.300 -0.277 0.000 0.986 212 M CA -0.524 54.643 55.300 -0.221 0.000 0.972 212 M CB 0.986 33.560 32.600 -0.044 0.000 2.359 212 M HN -0.195 nan 8.290 nan 0.000 0.459 213 R N 3.853 124.251 120.500 -0.170 0.000 2.441 213 R HA 0.230 4.570 4.340 0.000 0.000 0.284 213 R C 1.100 177.301 176.300 -0.165 0.000 1.070 213 R CA -0.174 55.823 56.100 -0.172 0.000 1.047 213 R CB 0.519 30.691 30.300 -0.214 0.000 1.016 213 R HN 0.942 nan 8.270 nan 0.000 0.477 214 W N 4.260 125.447 121.300 -0.188 0.000 2.338 214 W HA -0.161 4.499 4.660 0.000 0.000 0.304 214 W C 1.096 177.429 176.519 -0.309 0.000 1.212 214 W CA 0.765 57.972 57.345 -0.230 0.000 1.264 214 W CB -0.460 28.783 29.460 -0.361 0.000 1.142 214 W HN 0.550 nan 8.180 nan 0.000 0.512 215 R N 0.977 120.690 120.500 -1.312 0.000 2.148 215 R HA -0.117 4.223 4.340 0.000 0.000 0.223 215 R C 1.775 177.794 176.300 -0.468 0.000 1.088 215 R CA 1.757 57.119 56.100 -1.229 0.000 0.985 215 R CB -0.296 29.020 30.300 -1.640 0.000 0.880 215 R HN -0.017 nan 8.270 nan 0.000 0.451 216 D N 0.109 120.303 120.400 -0.343 0.000 2.097 216 D HA -0.191 4.449 4.640 0.000 0.000 0.195 216 D C 1.838 178.169 176.300 0.052 0.000 0.989 216 D CA 1.036 54.946 54.000 -0.150 0.000 0.827 216 D CB -0.211 40.569 40.800 -0.034 0.000 0.966 216 D HN 0.223 nan 8.370 nan 0.000 0.456 217 R N -0.175 120.408 120.500 0.138 0.000 2.080 217 R HA -0.173 4.167 4.340 0.000 0.000 0.236 217 R C 2.287 178.782 176.300 0.326 0.000 1.137 217 R CA 1.238 57.491 56.100 0.255 0.000 0.943 217 R CB -0.417 29.992 30.300 0.181 0.000 0.846 217 R HN 0.033 nan 8.270 nan 0.000 0.431 218 F N 0.761 120.745 119.950 0.056 0.000 2.091 218 F HA -0.206 4.321 4.527 0.000 0.000 0.299 218 F C 2.181 177.991 175.800 0.018 0.000 1.103 218 F CA 1.071 59.120 58.000 0.083 0.000 1.228 218 F CB -0.837 38.261 39.000 0.163 0.000 0.984 218 F HN 0.071 nan 8.300 nan 0.000 0.477 219 L N -1.424 119.873 121.223 0.124 0.000 2.017 219 L HA -0.203 4.137 4.340 0.000 0.000 0.208 219 L C 2.306 179.142 176.870 -0.056 0.000 1.073 219 L CA 1.609 56.419 54.840 -0.051 0.000 0.745 219 L CB -0.962 40.942 42.059 -0.259 0.000 0.894 219 L HN -0.041 nan 8.230 nan 0.000 0.432 220 F N -1.537 118.448 119.950 0.058 0.000 2.186 220 F HA -0.164 4.363 4.527 0.000 0.000 0.299 220 F C 2.408 178.221 175.800 0.020 0.000 1.090 220 F CA 0.999 59.025 58.000 0.042 0.000 1.307 220 F CB -1.038 37.995 39.000 0.055 0.000 1.019 220 F HN -0.176 nan 8.300 nan 0.000 0.489 221 V N -0.213 119.803 119.914 0.170 0.000 2.343 221 V HA -0.295 3.825 4.120 0.000 0.000 0.247 221 V C 2.579 178.649 176.094 -0.041 0.000 1.051 221 V CA 1.697 63.991 62.300 -0.010 0.000 1.036 221 V CB -1.269 30.439 31.823 -0.191 0.000 0.654 221 V HN 0.342 nan 8.190 nan 0.000 0.451 222 A N -0.583 122.228 122.820 -0.015 0.000 1.908 222 A HA -0.293 4.027 4.320 0.000 0.000 0.218 222 A C 2.283 179.852 177.584 -0.024 0.000 1.181 222 A CA 2.076 54.068 52.037 -0.075 0.000 0.627 222 A CB -0.557 18.480 19.000 0.062 0.000 0.818 222 A HN 0.616 nan 8.150 nan 0.000 0.445 223 E N -0.214 120.042 120.200 0.094 0.000 2.085 223 E HA -0.181 4.169 4.350 0.000 0.000 0.194 223 E C 2.175 178.823 176.600 0.081 0.000 0.994 223 E CA 1.144 57.623 56.400 0.130 0.000 0.801 223 E CB -0.248 29.535 29.700 0.137 0.000 0.743 223 E HN 0.555 nan 8.360 nan 0.000 0.453 224 A N 1.011 123.871 122.820 0.066 0.000 1.877 224 A HA -0.157 4.163 4.320 0.000 0.000 0.216 224 A C 2.163 179.797 177.584 0.084 0.000 1.186 224 A CA 1.279 53.370 52.037 0.090 0.000 0.620 224 A CB -0.619 18.453 19.000 0.120 0.000 0.822 224 A HN 0.312 nan 8.150 nan 0.000 0.443 225 I N -1.714 118.831 120.570 -0.042 0.000 2.163 225 I HA -0.308 3.862 4.170 0.000 0.000 0.243 225 I C 2.332 178.404 176.117 -0.075 0.000 1.085 225 I CA 1.565 62.795 61.300 -0.117 0.000 1.347 225 I CB -0.431 37.379 38.000 -0.318 0.000 1.044 225 I HN 0.394 nan 8.210 nan 0.000 0.408 226 Y N 0.578 120.924 120.300 0.076 0.000 2.314 226 Y HA -0.135 4.415 4.550 0.000 0.000 0.293 226 Y C 2.500 178.432 175.900 0.053 0.000 1.129 226 Y CA 0.849 58.983 58.100 0.057 0.000 1.201 226 Y CB -0.617 37.866 38.460 0.039 0.000 0.999 226 Y HN 0.085 nan 8.280 nan 0.000 0.541 227 K N 0.343 120.845 120.400 0.170 0.000 2.025 227 K HA -0.144 4.176 4.320 0.000 0.000 0.207 227 K C 2.323 179.047 176.600 0.207 0.000 1.049 227 K CA 1.187 57.532 56.287 0.097 0.000 0.933 227 K CB -0.267 32.154 32.500 -0.131 0.000 0.714 227 K HN 0.214 nan 8.250 nan 0.000 0.438 228 A N 1.101 124.096 122.820 0.292 0.000 1.933 228 A HA -0.241 4.079 4.320 0.000 0.000 0.218 228 A C 2.079 179.748 177.584 0.141 0.000 1.175 228 A CA 1.718 53.904 52.037 0.248 0.000 0.628 228 A CB -0.596 18.509 19.000 0.176 0.000 0.814 228 A HN 0.564 nan 8.150 nan 0.000 0.444 229 Q N -0.688 119.191 119.800 0.133 0.000 2.046 229 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 229 Q C 2.220 178.285 176.000 0.107 0.000 0.975 229 Q CA 1.460 57.331 55.803 0.113 0.000 0.836 229 Q CB -0.334 28.494 28.738 0.150 0.000 0.896 229 Q HN 0.606 nan 8.270 nan 0.000 0.428 230 A N 0.772 123.665 122.820 0.122 0.000 1.902 230 A HA -0.250 4.070 4.320 0.000 0.000 0.217 230 A C 1.882 179.515 177.584 0.081 0.000 1.181 230 A CA 1.712 53.804 52.037 0.091 0.000 0.623 230 A CB -0.676 18.374 19.000 0.083 0.000 0.818 230 A HN 0.611 nan 8.150 nan 0.000 0.443 231 E N -0.547 119.715 120.200 0.103 0.000 2.072 231 E HA -0.168 4.182 4.350 0.000 0.000 0.191 231 E C 2.016 178.657 176.600 0.068 0.000 0.985 231 E CA 1.844 58.303 56.400 0.098 0.000 0.801 231 E CB -0.061 29.733 29.700 0.156 0.000 0.750 231 E HN 0.746 nan 8.360 nan 0.000 0.452 232 T N -4.089 110.501 114.554 0.060 0.000 3.040 232 T HA 0.247 4.597 4.350 0.000 0.000 0.252 232 T C 1.561 176.280 174.700 0.032 0.000 1.064 232 T CA 0.617 62.739 62.100 0.035 0.000 1.110 232 T CB 0.531 69.411 68.868 0.019 0.000 0.921 232 T HN 0.327 nan 8.240 nan 0.000 0.480 233 G N 1.313 110.138 108.800 0.041 0.000 2.162 233 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 233 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 233 G C -0.258 174.660 174.900 0.029 0.000 0.976 233 G CA 0.226 45.348 45.100 0.037 0.000 0.655 233 G HN 0.676 nan 8.290 nan 0.000 0.533 234 E N -0.323 119.890 120.200 0.021 0.000 2.195 234 E HA 0.528 4.878 4.350 0.000 0.000 0.271 234 E C 0.299 176.903 176.600 0.005 0.000 0.923 234 E CA -1.062 55.339 56.400 0.002 0.000 0.790 234 E CB 2.474 32.160 29.700 -0.023 0.000 1.155 234 E HN 0.073 nan 8.360 nan 0.000 0.402 235 V N 3.840 123.754 119.914 0.000 0.000 2.617 235 V HA -0.031 4.089 4.120 0.000 0.000 0.304 235 V C 0.300 176.377 176.094 -0.029 0.000 1.040 235 V CA 0.499 62.809 62.300 0.016 0.000 1.149 235 V CB -0.125 31.715 31.823 0.029 0.000 0.914 235 V HN 0.523 nan 8.190 nan 0.000 0.487 236 K N 3.137 123.544 120.400 0.011 0.000 2.340 236 K HA 0.843 5.163 4.320 0.000 0.000 0.244 236 K C 0.032 176.686 176.600 0.089 0.000 0.973 236 K CA -0.432 55.849 56.287 -0.009 0.000 0.828 236 K CB 2.427 34.932 32.500 0.008 0.000 1.226 236 K HN 0.836 nan 8.250 nan 0.000 0.437 237 G N 0.033 108.948 108.800 0.191 0.000 2.692 237 G HA2 0.391 4.351 3.960 0.000 0.000 0.291 237 G HA3 0.391 4.351 3.960 0.000 0.000 0.291 237 G C -1.916 173.197 174.900 0.355 0.000 1.423 237 G CA -0.282 45.033 45.100 0.358 0.000 0.843 237 G HN 0.551 nan 8.290 nan 0.000 0.486 238 H N 0.303 119.454 119.070 0.134 0.000 2.877 238 H HA 0.337 4.893 4.556 0.000 0.000 0.347 238 H C -1.154 174.200 175.328 0.043 0.000 1.042 238 H CA -0.577 55.475 56.048 0.006 0.000 1.276 238 H CB 1.424 31.181 29.762 -0.009 0.000 1.681 238 H HN 0.369 nan 8.280 nan 0.000 0.521 239 Y N 5.487 125.570 120.300 -0.361 0.000 2.674 239 Y HA 0.126 4.676 4.550 0.000 0.000 0.354 239 Y C 0.643 176.444 175.900 -0.166 0.000 1.089 239 Y CA -0.614 57.330 58.100 -0.261 0.000 1.444 239 Y CB -0.562 37.688 38.460 -0.349 0.000 1.187 239 Y HN 0.324 nan 8.280 nan 0.000 0.523 240 L N 3.788 125.047 121.223 0.060 0.000 2.319 240 L HA 0.178 4.518 4.340 0.000 0.000 0.280 240 L C 0.653 177.525 176.870 0.005 0.000 1.099 240 L CA -0.037 54.737 54.840 -0.110 0.000 0.828 240 L CB 0.420 42.038 42.059 -0.735 0.000 1.150 240 L HN 0.620 nan 8.230 nan 0.000 0.442 241 N N 1.936 120.718 118.700 0.136 0.000 2.431 241 N HA 0.164 4.904 4.740 0.000 0.000 0.265 241 N C 0.565 176.216 175.510 0.234 0.000 1.184 241 N CA -0.086 53.073 53.050 0.180 0.000 0.943 241 N CB 1.003 39.582 38.487 0.153 0.000 1.080 241 N HN 0.771 nan 8.380 nan 0.000 0.477 242 A N 2.727 125.645 122.820 0.164 0.000 2.308 242 A HA 0.079 4.399 4.320 0.000 0.000 0.217 242 A C 0.667 178.276 177.584 0.041 0.000 1.216 242 A CA -0.052 52.028 52.037 0.072 0.000 0.864 242 A CB 0.085 19.096 19.000 0.019 0.000 0.902 242 A HN 0.580 nan 8.150 nan 0.000 0.499 243 T N 1.833 116.462 114.554 0.125 0.000 2.908 243 T HA 0.444 4.795 4.350 0.000 0.000 0.301 243 T C 0.210 174.907 174.700 -0.006 0.000 1.019 243 T CA 0.994 63.161 62.100 0.111 0.000 1.152 243 T CB 0.612 69.484 68.868 0.007 0.000 0.966 243 T HN 0.758 nan 8.240 nan 0.000 0.540 244 A N 2.389 125.201 122.820 -0.015 0.000 2.581 244 A HA 0.784 5.104 4.320 0.000 0.000 0.290 244 A C 1.256 178.810 177.584 -0.050 0.000 1.119 244 A CA -0.292 51.700 52.037 -0.075 0.000 0.670 244 A CB 0.577 19.483 19.000 -0.157 0.000 1.280 244 A HN 0.755 nan 8.150 nan 0.000 0.425 245 G N -0.680 108.084 108.800 -0.059 0.000 2.448 245 G HA2 0.340 4.300 3.960 0.000 0.000 0.218 245 G HA3 0.340 4.300 3.960 0.000 0.000 0.218 245 G C 0.672 175.548 174.900 -0.040 0.000 1.135 245 G CA 1.826 46.901 45.100 -0.042 0.000 0.784 245 G HN 1.659 nan 8.290 nan 0.000 0.543 246 T N -4.411 110.111 114.554 -0.054 0.000 2.883 246 T HA 0.300 4.650 4.350 0.000 0.000 0.296 246 T C 0.896 175.556 174.700 -0.067 0.000 1.117 246 T CA -0.239 61.831 62.100 -0.050 0.000 1.006 246 T CB 1.372 70.211 68.868 -0.048 0.000 1.191 246 T HN -0.083 nan 8.240 nan 0.000 0.508 247 C N 0.751 120.015 119.300 -0.060 0.000 2.413 247 C HA -0.047 4.413 4.460 0.000 0.000 0.276 247 C C 2.645 177.572 174.990 -0.105 0.000 1.248 247 C CA 1.136 60.106 59.018 -0.079 0.000 1.742 247 C CB -1.339 26.366 27.740 -0.058 0.000 2.017 247 C HN 1.028 nan 8.230 nan 0.000 0.481 248 E N 0.787 120.935 120.200 -0.087 0.000 2.077 248 E HA -0.155 4.195 4.350 0.000 0.000 0.193 248 E C 2.222 178.745 176.600 -0.129 0.000 0.989 248 E CA 1.005 57.349 56.400 -0.093 0.000 0.800 248 E CB -0.296 29.368 29.700 -0.061 0.000 0.746 248 E HN 0.543 nan 8.360 nan 0.000 0.452 249 E N 0.159 120.275 120.200 -0.140 0.000 2.072 249 E HA -0.159 4.191 4.350 0.000 0.000 0.191 249 E C 2.031 178.446 176.600 -0.308 0.000 0.985 249 E CA 0.760 57.033 56.400 -0.211 0.000 0.801 249 E CB -0.293 29.295 29.700 -0.187 0.000 0.750 249 E HN 0.324 nan 8.360 nan 0.000 0.452 250 M N -0.081 119.375 119.600 -0.240 0.000 2.073 250 M HA -0.222 4.258 4.480 0.000 0.000 0.258 250 M C 1.989 178.113 176.300 -0.293 0.000 1.070 250 M CA 1.527 56.680 55.300 -0.245 0.000 1.103 250 M CB -0.032 32.460 32.600 -0.181 0.000 1.321 250 M HN 0.036 nan 8.290 nan 0.000 0.405 251 M N -0.027 119.405 119.600 -0.280 0.000 2.159 251 M HA -0.184 4.296 4.480 0.000 0.000 0.263 251 M C 2.006 178.111 176.300 -0.326 0.000 1.063 251 M CA 1.696 56.787 55.300 -0.349 0.000 1.110 251 M CB -1.259 31.175 32.600 -0.278 0.000 1.374 251 M HN 0.286 nan 8.290 nan 0.000 0.411 252 K N -0.051 120.189 120.400 -0.268 0.000 2.063 252 K HA -0.146 4.174 4.320 0.000 0.000 0.208 252 K C 2.134 178.550 176.600 -0.307 0.000 1.048 252 K CA 1.397 57.556 56.287 -0.213 0.000 0.928 252 K CB 0.034 32.432 32.500 -0.170 0.000 0.713 252 K HN 0.275 nan 8.250 nan 0.000 0.442 253 R N -0.379 119.773 120.500 -0.581 0.000 2.090 253 R HA -0.036 4.304 4.340 0.000 0.000 0.228 253 R C 2.320 178.593 176.300 -0.045 0.000 1.110 253 R CA 1.086 56.800 56.100 -0.644 0.000 0.973 253 R CB -0.244 29.559 30.300 -0.828 0.000 0.869 253 R HN 0.162 nan 8.270 nan 0.000 0.440 254 A N 1.203 123.937 122.820 -0.143 0.000 1.902 254 A HA -0.044 4.276 4.320 0.000 0.000 0.217 254 A C 1.407 178.996 177.584 0.010 0.000 1.181 254 A CA 0.842 52.825 52.037 -0.089 0.000 0.623 254 A CB -0.471 18.301 19.000 -0.380 0.000 0.818 254 A HN 0.050 nan 8.150 nan 0.000 0.443 258 K N 0.434 120.960 120.400 0.210 0.000 2.032 258 K HA -0.230 4.090 4.320 0.000 0.000 0.209 258 K C 1.532 178.217 176.600 0.143 0.000 1.048 258 K CA 2.196 58.586 56.287 0.173 0.000 0.927 258 K CB -0.123 32.510 32.500 0.222 0.000 0.712 258 K HN 0.353 nan 8.250 nan 0.000 0.441 259 E N 0.636 120.928 120.200 0.155 0.000 2.204 259 E HA -0.066 4.284 4.350 0.000 0.000 0.194 259 E C 1.767 178.442 176.600 0.126 0.000 0.989 259 E CA 0.768 57.243 56.400 0.124 0.000 0.824 259 E CB 0.017 29.788 29.700 0.118 0.000 0.756 259 E HN 0.352 nan 8.360 nan 0.000 0.477 260 L N -1.401 119.918 121.223 0.161 0.000 2.554 260 L HA 0.146 4.486 4.340 0.000 0.000 0.226 260 L C 1.486 178.485 176.870 0.216 0.000 1.137 260 L CA 0.432 55.381 54.840 0.182 0.000 0.863 260 L CB -0.111 42.067 42.059 0.198 0.000 0.985 260 L HN 0.332 nan 8.230 nan 0.000 0.451 261 G N 0.610 109.511 108.800 0.169 0.000 2.155 261 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 261 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 261 G C 0.461 175.478 174.900 0.194 0.000 0.983 261 G CA 0.356 45.556 45.100 0.167 0.000 0.676 261 G HN 0.294 nan 8.290 nan 0.000 0.528 262 V N -2.006 117.999 119.914 0.152 0.000 2.924 262 V HA 0.624 4.744 4.120 0.000 0.000 0.305 262 V C 0.104 176.232 176.094 0.057 0.000 1.073 262 V CA -0.695 61.651 62.300 0.076 0.000 1.098 262 V CB 1.079 32.910 31.823 0.012 0.000 1.000 262 V HN 0.064 nan 8.190 nan 0.000 0.484 263 P HA 0.219 nan 4.420 nan 0.000 0.224 263 P C 0.174 177.497 177.300 0.038 0.000 1.157 263 P CA 0.868 63.983 63.100 0.026 0.000 0.799 263 P CB 0.454 32.249 31.700 0.159 0.000 0.809 264 I N -0.317 120.321 120.570 0.113 0.000 2.692 264 I HA 0.356 4.526 4.170 0.000 0.000 0.293 264 I C -1.049 175.117 176.117 0.082 0.000 1.200 264 I CA -1.578 59.796 61.300 0.124 0.000 1.036 264 I CB 2.234 40.333 38.000 0.164 0.000 1.258 264 I HN -0.247 nan 8.210 nan 0.000 0.421 265 I N 4.615 125.217 120.570 0.054 0.000 3.133 265 I HA 0.694 4.864 4.170 0.000 0.000 0.311 265 I C -0.840 175.305 176.117 0.047 0.000 1.072 265 I CA -0.962 60.369 61.300 0.052 0.000 1.015 265 I CB 2.147 40.187 38.000 0.067 0.000 1.233 265 I HN 0.697 nan 8.210 nan 0.000 0.473 266 M N 1.640 121.301 119.600 0.102 0.000 2.644 266 M HA 0.626 5.106 4.480 0.000 0.000 0.304 266 M C -1.506 174.913 176.300 0.199 0.000 1.215 266 M CA -0.556 54.836 55.300 0.153 0.000 0.871 266 M CB 2.166 34.913 32.600 0.245 0.000 1.740 266 M HN 0.770 nan 8.290 nan 0.000 0.464 267 H N -0.091 119.016 119.070 0.061 0.000 2.865 267 H HA 0.450 5.006 4.556 0.000 0.000 0.362 267 H C -1.880 173.493 175.328 0.075 0.000 1.114 267 H CA -0.527 55.545 56.048 0.041 0.000 1.208 267 H CB 1.728 31.497 29.762 0.011 0.000 1.727 267 H HN 0.754 nan 8.280 nan 0.000 0.534 268 D N 5.122 125.255 120.400 -0.444 0.000 2.422 268 D HA -0.011 4.629 4.640 0.000 0.000 0.227 268 D C 0.779 176.756 176.300 -0.538 0.000 1.190 268 D CA -0.158 53.653 54.000 -0.316 0.000 0.905 268 D CB -0.107 40.551 40.800 -0.237 0.000 1.034 268 D HN 0.635 nan 8.370 nan 0.000 0.507 269 Y N 1.123 121.155 120.300 -0.447 0.000 2.352 269 Y HA -0.054 4.496 4.550 0.000 0.000 0.292 269 Y C 1.316 176.934 175.900 -0.471 0.000 1.136 269 Y CA 0.832 58.697 58.100 -0.391 0.000 1.227 269 Y CB -0.462 37.847 38.460 -0.251 0.000 0.991 269 Y HN 0.231 nan 8.280 nan 0.000 0.545 270 L N 0.365 121.079 121.223 -0.848 0.000 2.168 270 L HA -0.043 4.297 4.340 0.000 0.000 0.203 270 L C 2.649 179.267 176.870 -0.420 0.000 1.078 270 L CA 1.448 55.820 54.840 -0.780 0.000 0.780 270 L CB -0.790 40.836 42.059 -0.722 0.000 0.939 270 L HN 0.398 nan 8.230 nan 0.000 0.451 271 T N -3.249 111.116 114.554 -0.315 0.000 2.896 271 T HA -0.019 4.331 4.350 0.000 0.000 0.263 271 T C 1.912 176.503 174.700 -0.181 0.000 1.050 271 T CA 0.860 62.836 62.100 -0.208 0.000 1.140 271 T CB -0.618 68.154 68.868 -0.159 0.000 0.877 271 T HN 0.319 nan 8.240 nan 0.000 0.457 272 G N 1.452 110.114 108.800 -0.231 0.000 2.394 272 G HA2 0.418 4.378 3.960 0.000 0.000 0.214 272 G HA3 0.418 4.378 3.960 0.000 0.000 0.214 272 G C 0.867 175.744 174.900 -0.040 0.000 1.176 272 G CA 0.249 45.291 45.100 -0.096 0.000 0.786 272 G HN 1.267 nan 8.290 nan 0.000 0.533 273 G N -1.975 106.744 108.800 -0.136 0.000 2.617 273 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 273 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 273 G C 0.148 174.990 174.900 -0.097 0.000 1.214 273 G CA -0.164 44.836 45.100 -0.167 0.000 0.796 273 G HN 0.091 nan 8.290 nan 0.000 0.654 274 F N 0.694 120.643 119.950 -0.002 0.000 2.161 274 F HA -0.058 4.469 4.527 0.000 0.000 0.300 274 F C 3.123 178.943 175.800 0.034 0.000 1.089 274 F CA 2.427 60.437 58.000 0.016 0.000 1.282 274 F CB -0.639 38.313 39.000 -0.078 0.000 1.010 274 F HN 0.562 nan 8.300 nan 0.000 0.485 275 T N -0.260 114.408 114.554 0.191 0.000 2.708 275 T HA -0.174 4.176 4.350 0.000 0.000 0.266 275 T C 2.311 177.052 174.700 0.068 0.000 1.037 275 T CA 1.397 63.566 62.100 0.115 0.000 1.146 275 T CB -0.709 68.207 68.868 0.081 0.000 0.865 275 T HN 0.287 nan 8.240 nan 0.000 0.435 276 A N 2.032 124.883 122.820 0.052 0.000 1.933 276 A HA -0.149 4.171 4.320 0.000 0.000 0.218 276 A C 2.267 179.803 177.584 -0.079 0.000 1.175 276 A CA 1.636 53.666 52.037 -0.012 0.000 0.628 276 A CB -0.770 18.238 19.000 0.014 0.000 0.814 276 A HN 0.539 nan 8.150 nan 0.000 0.444 277 N N -0.524 118.196 118.700 0.034 0.000 2.142 277 N HA -0.136 4.604 4.740 0.000 0.000 0.186 277 N C 1.614 177.135 175.510 0.018 0.000 1.023 277 N CA 1.987 55.050 53.050 0.020 0.000 0.852 277 N CB -0.171 38.461 38.487 0.242 0.000 0.998 277 N HN 0.430 nan 8.380 nan 0.000 0.424 278 T N 0.170 114.773 114.554 0.082 0.000 2.708 278 T HA -0.064 4.286 4.350 0.000 0.000 0.266 278 T C 2.126 176.844 174.700 0.029 0.000 1.037 278 T CA 1.297 63.441 62.100 0.075 0.000 1.146 278 T CB -0.362 68.572 68.868 0.108 0.000 0.865 278 T HN 0.199 nan 8.240 nan 0.000 0.435 279 S N 1.297 117.003 115.700 0.009 0.000 2.359 279 S HA -0.100 4.370 4.470 0.000 0.000 0.223 279 S C 1.946 176.542 174.600 -0.007 0.000 1.039 279 S CA 1.002 59.199 58.200 -0.005 0.000 1.042 279 S CB -0.582 62.601 63.200 -0.028 0.000 0.915 279 S HN 0.246 nan 8.310 nan 0.000 0.439 280 L N 1.662 122.840 121.223 -0.075 0.000 2.046 280 L HA -0.018 4.323 4.340 0.000 0.000 0.208 280 L C 2.367 179.245 176.870 0.013 0.000 1.077 280 L CA 1.911 56.702 54.840 -0.082 0.000 0.747 280 L CB -1.101 40.802 42.059 -0.260 0.000 0.896 280 L HN 0.264 nan 8.230 nan 0.000 0.432 281 A N -0.484 122.332 122.820 -0.006 0.000 1.902 281 A HA -0.187 4.133 4.320 0.000 0.000 0.217 281 A C 2.280 179.866 177.584 0.004 0.000 1.181 281 A CA 2.024 54.061 52.037 0.001 0.000 0.623 281 A CB -0.832 18.164 19.000 -0.007 0.000 0.818 281 A HN 0.492 nan 8.150 nan 0.000 0.443 282 I N -2.062 118.518 120.570 0.018 0.000 2.226 282 I HA -0.268 3.902 4.170 0.000 0.000 0.245 282 I C 2.453 178.584 176.117 0.022 0.000 1.100 282 I CA 1.758 63.063 61.300 0.009 0.000 1.374 282 I CB -0.368 37.642 38.000 0.017 0.000 1.057 282 I HN 0.563 nan 8.210 nan 0.000 0.413 283 Y N 0.837 121.111 120.300 -0.042 0.000 2.181 283 Y HA -0.310 4.240 4.550 0.000 0.000 0.288 283 Y C 2.722 178.608 175.900 -0.023 0.000 1.146 283 Y CA 1.638 59.718 58.100 -0.032 0.000 1.164 283 Y CB -0.360 38.079 38.460 -0.035 0.000 0.982 283 Y HN 0.177 nan 8.280 nan 0.000 0.515 284 C N 0.311 119.681 119.300 0.116 0.000 2.429 284 C HA -0.153 4.307 4.460 0.000 0.000 0.277 284 C C 2.747 177.703 174.990 -0.055 0.000 1.262 284 C CA 1.459 60.515 59.018 0.063 0.000 1.733 284 C CB -1.223 26.581 27.740 0.107 0.000 2.010 284 C HN 0.586 nan 8.230 nan 0.000 0.483 285 R N 1.878 122.298 120.500 -0.133 0.000 2.083 285 R HA -0.112 4.228 4.340 0.000 0.000 0.237 285 R C 1.500 177.712 176.300 -0.147 0.000 1.137 285 R CA 2.108 58.084 56.100 -0.207 0.000 0.951 285 R CB -0.927 29.274 30.300 -0.166 0.000 0.851 285 R HN 0.440 nan 8.270 nan 0.000 0.434 286 D N -0.340 119.960 120.400 -0.166 0.000 2.310 286 D HA -0.060 4.580 4.640 0.000 0.000 0.212 286 D C 0.475 176.636 176.300 -0.231 0.000 0.965 286 D CA 0.888 54.778 54.000 -0.183 0.000 0.879 286 D CB -0.012 40.673 40.800 -0.191 0.000 0.921 286 D HN 0.376 nan 8.370 nan 0.000 0.510 287 N N -0.773 117.751 118.700 -0.294 0.000 2.159 287 N HA 0.119 4.859 4.740 0.000 0.000 0.217 287 N C 0.772 176.212 175.510 -0.117 0.000 1.223 287 N CA 0.367 53.253 53.050 -0.272 0.000 0.896 287 N CB 1.885 40.051 38.487 -0.535 0.000 1.064 287 N HN 0.060 nan 8.380 nan 0.000 0.518 288 G N 1.802 110.583 108.800 -0.032 0.000 2.246 288 G HA2 -0.260 3.700 3.960 0.000 0.000 0.273 288 G HA3 -0.260 3.700 3.960 0.000 0.000 0.273 288 G C -0.240 174.606 174.900 -0.090 0.000 1.055 288 G CA 0.080 45.193 45.100 0.022 0.000 0.851 288 G HN 0.232 nan 8.290 nan 0.000 0.500 289 L N -0.323 120.922 121.223 0.038 0.000 2.309 289 L HA 0.618 4.958 4.340 0.000 0.000 0.282 289 L C 0.906 177.828 176.870 0.087 0.000 1.036 289 L CA -1.142 53.688 54.840 -0.017 0.000 0.806 289 L CB 1.021 43.135 42.059 0.092 0.000 1.220 289 L HN 0.149 nan 8.230 nan 0.000 0.429 290 F N 3.101 123.048 119.950 -0.005 0.000 2.459 290 F HA 0.178 4.705 4.527 0.000 0.000 0.346 290 F C 0.157 175.904 175.800 -0.088 0.000 1.128 290 F CA -0.539 57.428 58.000 -0.056 0.000 1.268 290 F CB 0.952 39.832 39.000 -0.199 0.000 1.161 290 F HN 0.232 nan 8.300 nan 0.000 0.583 291 L N 3.778 125.051 121.223 0.084 0.000 2.345 291 L HA 0.304 4.644 4.340 0.000 0.000 0.274 291 L C -0.997 175.741 176.870 -0.219 0.000 0.999 291 L CA -0.528 54.287 54.840 -0.042 0.000 0.849 291 L CB 0.565 42.626 42.059 0.003 0.000 1.220 291 L HN 0.500 nan 8.230 nan 0.000 0.422 292 H N 5.434 124.261 119.070 -0.405 0.000 2.668 292 H HA 0.525 5.081 4.556 0.000 0.000 0.303 292 H C -0.761 174.465 175.328 -0.170 0.000 1.074 292 H CA -0.470 55.283 56.048 -0.491 0.000 1.406 292 H CB 0.676 29.868 29.762 -0.950 0.000 1.442 292 H HN 0.495 nan 8.280 nan 0.000 0.482 293 I N 5.899 126.135 120.570 -0.557 0.000 2.321 293 I HA 0.108 4.278 4.170 0.000 0.000 0.291 293 I C 0.266 176.226 176.117 -0.262 0.000 0.998 293 I CA -0.371 60.749 61.300 -0.300 0.000 1.227 293 I CB 0.768 38.575 38.000 -0.322 0.000 1.368 293 I HN 0.721 nan 8.210 nan 0.000 0.466 294 H N 7.592 126.584 119.070 -0.131 0.000 2.473 294 H HA 0.320 4.876 4.556 0.000 0.000 0.327 294 H C 0.310 175.601 175.328 -0.061 0.000 1.105 294 H CA -0.431 55.493 56.048 -0.206 0.000 1.280 294 H CB 1.421 31.094 29.762 -0.148 0.000 1.450 294 H HN 0.583 nan 8.280 nan 0.000 0.492 295 R N 3.034 123.332 120.500 -0.335 0.000 2.586 295 R HA 0.423 4.763 4.340 0.000 0.000 0.306 295 R C 0.136 176.450 176.300 0.023 0.000 1.079 295 R CA -0.481 55.613 56.100 -0.010 0.000 1.083 295 R CB 0.027 30.299 30.300 -0.047 0.000 1.306 295 R HN 0.372 nan 8.270 nan 0.000 0.567 296 A N 1.584 124.519 122.820 0.192 0.000 2.598 296 A HA 0.012 4.332 4.320 0.000 0.000 0.239 296 A C 0.985 178.573 177.584 0.006 0.000 1.032 296 A CA 0.976 53.120 52.037 0.179 0.000 0.760 296 A CB -0.204 18.878 19.000 0.137 0.000 0.946 296 A HN 0.864 nan 8.150 nan 0.000 0.512 297 M N 0.294 119.885 119.600 -0.015 0.000 2.995 297 M HA -0.306 4.174 4.480 0.000 0.000 0.207 297 M C 1.124 177.368 176.300 -0.093 0.000 0.593 297 M CA 1.867 57.117 55.300 -0.082 0.000 0.791 297 M CB -1.996 30.537 32.600 -0.111 0.000 2.827 297 M HN 1.286 nan 8.290 nan 0.000 0.293 298 H N -0.708 118.298 119.070 -0.106 0.000 2.353 298 H HA 0.126 4.682 4.556 0.000 0.000 0.298 298 H C 1.707 177.006 175.328 -0.049 0.000 1.103 298 H CA 2.183 58.198 56.048 -0.055 0.000 1.293 298 H CB -0.593 29.177 29.762 0.013 0.000 1.372 298 H HN 0.499 nan 8.280 nan 0.000 0.501 299 A N 1.095 123.391 122.820 -0.873 0.000 2.121 299 A HA 0.002 4.322 4.320 0.000 0.000 0.218 299 A C 2.494 179.927 177.584 -0.252 0.000 1.154 299 A CA 1.038 52.712 52.037 -0.604 0.000 0.679 299 A CB -0.686 17.932 19.000 -0.636 0.000 0.795 299 A HN 0.369 nan 8.150 nan 0.000 0.458 300 V N -0.239 119.562 119.914 -0.188 0.000 2.490 300 V HA -0.242 3.878 4.120 0.000 0.000 0.250 300 V C 2.208 178.270 176.094 -0.053 0.000 1.061 300 V CA 2.122 64.363 62.300 -0.098 0.000 1.064 300 V CB -0.507 31.267 31.823 -0.082 0.000 0.670 300 V HN 0.620 nan 8.190 nan 0.000 0.461 301 I N 0.527 121.066 120.570 -0.051 0.000 2.810 301 I HA -0.012 4.158 4.170 0.000 0.000 0.262 301 I C 1.740 177.862 176.117 0.009 0.000 1.131 301 I CA 1.094 62.389 61.300 -0.010 0.000 1.453 301 I CB -0.107 37.896 38.000 0.006 0.000 1.161 301 I HN 0.441 nan 8.210 nan 0.000 0.444 302 D N -0.288 120.110 120.400 -0.004 0.000 2.398 302 D HA -0.031 4.609 4.640 0.000 0.000 0.210 302 D C 1.830 178.117 176.300 -0.022 0.000 1.094 302 D CA -0.009 53.994 54.000 0.006 0.000 0.839 302 D CB 0.063 40.902 40.800 0.064 0.000 0.963 302 D HN -0.050 nan 8.370 nan 0.000 0.506 303 R N 0.304 120.785 120.500 -0.032 0.000 2.057 303 R HA 0.045 4.385 4.340 0.000 0.000 0.229 303 R C 0.466 176.783 176.300 0.030 0.000 1.136 303 R CA 1.117 57.203 56.100 -0.024 0.000 0.952 303 R CB -0.217 30.050 30.300 -0.056 0.000 0.848 303 R HN 0.041 nan 8.270 nan 0.000 0.430 304 Q N 0.793 120.623 119.800 0.051 0.000 2.314 304 Q HA 0.042 4.382 4.340 0.000 0.000 0.258 304 Q C 0.434 176.502 176.000 0.112 0.000 0.954 304 Q CA 0.189 56.040 55.803 0.081 0.000 0.890 304 Q CB 1.172 29.965 28.738 0.091 0.000 1.210 304 Q HN 0.269 nan 8.270 nan 0.000 0.410 305 R N 2.443 123.009 120.500 0.110 0.000 2.120 305 R HA -0.157 4.183 4.340 0.000 0.000 0.234 305 R C 1.301 177.675 176.300 0.123 0.000 1.123 305 R CA 1.701 57.874 56.100 0.123 0.000 0.975 305 R CB 0.273 30.634 30.300 0.102 0.000 0.866 305 R HN 0.667 nan 8.270 nan 0.000 0.446 306 N N -1.137 117.639 118.700 0.128 0.000 2.415 306 N HA -0.105 4.635 4.740 0.000 0.000 0.176 306 N C -0.348 175.288 175.510 0.211 0.000 1.042 306 N CA 0.750 53.883 53.050 0.140 0.000 0.902 306 N CB 0.094 38.652 38.487 0.118 0.000 0.986 306 N HN 0.262 nan 8.380 nan 0.000 0.447 307 H N -1.441 117.701 119.070 0.119 0.000 3.026 307 H HA 0.574 5.130 4.556 0.000 0.000 0.352 307 H C 0.028 175.463 175.328 0.178 0.000 1.090 307 H CA 0.342 56.493 56.048 0.172 0.000 1.268 307 H CB 1.380 31.229 29.762 0.146 0.000 1.816 307 H HN 0.339 nan 8.280 nan 0.000 0.518 308 G N 2.646 111.407 108.800 -0.065 0.000 2.225 308 G HA2 0.017 3.977 3.960 0.000 0.000 0.203 308 G HA3 0.017 3.977 3.960 0.000 0.000 0.203 308 G C -1.585 173.322 174.900 0.012 0.000 1.335 308 G CA -0.307 44.778 45.100 -0.024 0.000 1.183 308 G HN 0.627 nan 8.290 nan 0.000 0.488 309 I N 1.031 121.602 120.570 0.001 0.000 2.499 309 I HA 0.338 4.508 4.170 0.000 0.000 0.288 309 I C 0.185 176.349 176.117 0.077 0.000 1.048 309 I CA -0.882 60.431 61.300 0.022 0.000 1.062 309 I CB 2.006 39.986 38.000 -0.034 0.000 1.238 309 I HN 0.672 nan 8.210 nan 0.000 0.426 310 H N 4.775 123.861 119.070 0.026 0.000 2.790 310 H HA -0.007 4.549 4.556 0.000 0.000 0.358 310 H C 0.448 175.830 175.328 0.090 0.000 1.103 310 H CA 0.667 56.763 56.048 0.079 0.000 1.426 310 H CB 1.044 30.846 29.762 0.066 0.000 1.424 310 H HN 0.653 nan 8.280 nan 0.000 0.599 311 F N 4.881 124.578 119.950 -0.423 0.000 2.202 311 F HA -0.213 4.314 4.527 0.000 0.000 0.301 311 F C 2.620 178.338 175.800 -0.136 0.000 1.082 311 F CA 1.742 59.577 58.000 -0.275 0.000 1.313 311 F CB -0.109 38.587 39.000 -0.507 0.000 1.024 311 F HN 0.675 nan 8.300 nan 0.000 0.495 312 R N -0.337 120.222 120.500 0.098 0.000 2.120 312 R HA -0.113 4.227 4.340 0.000 0.000 0.234 312 R C 1.763 178.027 176.300 -0.060 0.000 1.123 312 R CA 1.917 58.040 56.100 0.038 0.000 0.975 312 R CB -1.374 29.140 30.300 0.357 0.000 0.866 312 R HN 0.296 nan 8.270 nan 0.000 0.446 313 V N 1.882 121.790 119.914 -0.009 0.000 2.379 313 V HA -0.145 3.975 4.120 0.000 0.000 0.245 313 V C 2.452 178.567 176.094 0.034 0.000 1.044 313 V CA 1.416 63.719 62.300 0.005 0.000 1.036 313 V CB -0.379 31.430 31.823 -0.022 0.000 0.664 313 V HN 0.273 nan 8.190 nan 0.000 0.453 314 L N 0.209 121.404 121.223 -0.046 0.000 2.191 314 L HA -0.121 4.219 4.340 0.000 0.000 0.212 314 L C 2.648 179.425 176.870 -0.155 0.000 1.103 314 L CA 1.386 56.255 54.840 0.048 0.000 0.769 314 L CB -0.761 41.317 42.059 0.032 0.000 0.908 314 L HN 0.364 nan 8.230 nan 0.000 0.438 315 A N 0.134 122.592 122.820 -0.603 0.000 1.897 315 A HA -0.141 4.179 4.320 0.000 0.000 0.215 315 A C 2.344 179.823 177.584 -0.174 0.000 1.181 315 A CA 1.118 52.846 52.037 -0.515 0.000 0.620 315 A CB -0.207 18.384 19.000 -0.682 0.000 0.821 315 A HN 0.257 nan 8.150 nan 0.000 0.443 316 K N -0.083 120.305 120.400 -0.021 0.000 2.063 316 K HA -0.106 4.214 4.320 0.000 0.000 0.208 316 K C 2.303 178.962 176.600 0.098 0.000 1.048 316 K CA 1.185 57.586 56.287 0.189 0.000 0.928 316 K CB -0.340 32.309 32.500 0.249 0.000 0.713 316 K HN 0.432 nan 8.250 nan 0.000 0.442 317 A N 1.913 124.775 122.820 0.070 0.000 1.902 317 A HA -0.157 4.163 4.320 0.000 0.000 0.217 317 A C 2.068 179.658 177.584 0.010 0.000 1.181 317 A CA 1.069 53.106 52.037 -0.000 0.000 0.623 317 A CB -0.581 18.436 19.000 0.029 0.000 0.818 317 A HN 0.246 nan 8.150 nan 0.000 0.443 318 L N -0.392 120.854 121.223 0.039 0.000 2.083 318 L HA -0.139 4.201 4.340 0.000 0.000 0.209 318 L C 2.500 179.251 176.870 -0.198 0.000 1.083 318 L CA 2.309 57.053 54.840 -0.160 0.000 0.752 318 L CB -0.776 40.929 42.059 -0.589 0.000 0.899 318 L HN 0.545 nan 8.230 nan 0.000 0.433 319 R N -0.628 119.736 120.500 -0.226 0.000 2.096 319 R HA -0.172 4.168 4.340 0.000 0.000 0.235 319 R C 2.295 178.443 176.300 -0.254 0.000 1.127 319 R CA 1.582 57.493 56.100 -0.315 0.000 0.968 319 R CB -0.074 29.886 30.300 -0.567 0.000 0.861 319 R HN 0.354 nan 8.270 nan 0.000 0.440 320 M N -0.938 118.525 119.600 -0.228 0.000 2.123 320 M HA -0.105 4.375 4.480 0.000 0.000 0.263 320 M C 2.476 178.680 176.300 -0.160 0.000 1.069 320 M CA 1.621 56.694 55.300 -0.380 0.000 1.133 320 M CB -0.171 31.919 32.600 -0.850 0.000 1.356 320 M HN 0.116 nan 8.290 nan 0.000 0.415 321 S N -0.324 115.337 115.700 -0.065 0.000 2.368 321 S HA 0.062 4.532 4.470 0.000 0.000 0.225 321 S C 0.823 175.457 174.600 0.056 0.000 1.030 321 S CA 1.286 59.545 58.200 0.098 0.000 0.999 321 S CB -0.334 63.008 63.200 0.238 0.000 0.844 321 S HN 0.659 nan 8.310 nan 0.000 0.459 322 G N -1.613 107.169 108.800 -0.030 0.000 3.088 322 G HA2 0.423 4.383 3.960 0.000 0.000 0.620 322 G HA3 0.423 4.383 3.960 0.000 0.000 0.620 322 G C -0.351 174.489 174.900 -0.099 0.000 1.375 322 G CA -0.440 44.626 45.100 -0.057 0.000 1.016 322 G HN 1.016 nan 8.290 nan 0.000 0.590 323 G N 0.763 109.486 108.800 -0.129 0.000 2.717 323 G HA2 0.574 4.534 3.960 0.000 0.000 0.300 323 G HA3 0.574 4.534 3.960 0.000 0.000 0.300 323 G C -0.096 174.724 174.900 -0.134 0.000 1.424 323 G CA 0.192 45.201 45.100 -0.152 0.000 1.033 323 G HN 0.352 nan 8.290 nan 0.000 0.577 324 D N 0.068 120.394 120.400 -0.123 0.000 2.213 324 D HA 0.056 4.696 4.640 0.000 0.000 0.205 324 D C 0.453 176.740 176.300 -0.021 0.000 0.961 324 D CA 1.177 55.117 54.000 -0.100 0.000 0.853 324 D CB 0.298 41.014 40.800 -0.140 0.000 0.967 324 D HN 0.604 nan 8.370 nan 0.000 0.496 325 H N -0.974 117.933 119.070 -0.271 0.000 2.747 325 H HA 0.547 5.103 4.556 0.000 0.000 0.371 325 H C -1.132 173.970 175.328 -0.376 0.000 1.161 325 H CA -1.081 54.775 56.048 -0.319 0.000 1.167 325 H CB 2.687 32.226 29.762 -0.372 0.000 1.732 325 H HN -0.131 nan 8.280 nan 0.000 0.544 326 L N 1.843 122.965 121.223 -0.168 0.000 2.493 326 L HA 0.218 4.558 4.340 0.000 0.000 0.265 326 L C -0.876 175.949 176.870 -0.074 0.000 0.954 326 L CA -0.380 54.365 54.840 -0.159 0.000 0.844 326 L CB 1.532 43.510 42.059 -0.135 0.000 1.302 326 L HN 0.716 nan 8.230 nan 0.000 0.405 327 H N 2.683 121.617 119.070 -0.228 0.000 2.928 327 H HA 0.152 4.708 4.556 0.000 0.000 0.338 327 H C 0.333 175.552 175.328 -0.181 0.000 1.047 327 H CA 0.854 56.770 56.048 -0.220 0.000 1.435 327 H CB 0.985 30.555 29.762 -0.320 0.000 1.428 327 H HN 0.777 nan 8.280 nan 0.000 0.590 328 S N 1.847 117.524 115.700 -0.038 0.000 2.578 328 S HA 0.294 4.764 4.470 0.000 0.000 0.228 328 S C 0.974 175.662 174.600 0.148 0.000 1.022 328 S CA 0.098 58.395 58.200 0.162 0.000 0.967 328 S CB 1.067 64.454 63.200 0.312 0.000 0.914 328 S HN 1.085 nan 8.310 nan 0.000 0.515 329 G N 1.198 109.982 108.800 -0.027 0.000 2.746 329 G HA2 -0.097 3.863 3.960 0.000 0.000 0.685 329 G HA3 -0.097 3.863 3.960 0.000 0.000 0.685 329 G C 0.280 175.228 174.900 0.079 0.000 1.350 329 G CA 0.135 45.243 45.100 0.013 0.000 0.837 329 G HN 0.989 nan 8.290 nan 0.000 0.564 330 T N -3.036 111.544 114.554 0.043 0.000 2.971 330 T HA 0.441 4.791 4.350 0.000 0.000 0.252 330 T C 1.888 176.657 174.700 0.114 0.000 1.022 330 T CA 1.368 63.508 62.100 0.067 0.000 0.980 330 T CB 0.403 69.200 68.868 -0.118 0.000 1.044 330 T HN 2.281 nan 8.240 nan 0.000 0.501 331 V N 0.835 120.788 119.914 0.064 0.000 0.481 331 V HA -0.338 3.782 4.120 0.000 0.000 0.092 331 V C 2.092 178.195 176.094 0.014 0.000 2.400 331 V CA 2.050 64.367 62.300 0.029 0.000 3.646 331 V CB -1.972 29.849 31.823 -0.003 0.000 0.927 331 V HN 0.710 nan 8.190 nan 0.000 0.973 332 V N -1.189 118.709 119.914 -0.027 0.000 3.650 332 V HA 0.667 4.787 4.120 0.000 0.000 0.271 332 V C 1.283 177.293 176.094 -0.140 0.000 1.281 332 V CA 1.334 63.606 62.300 -0.046 0.000 1.120 332 V CB -0.057 31.739 31.823 -0.045 0.000 0.856 332 V HN 0.911 nan 8.190 nan 0.000 0.443 333 G N 1.387 110.052 108.800 -0.226 0.000 2.531 333 G HA2 0.265 4.225 3.960 0.000 0.000 0.253 333 G HA3 0.265 4.225 3.960 0.000 0.000 0.253 333 G C 0.761 175.376 174.900 -0.475 0.000 1.439 333 G CA 0.072 44.962 45.100 -0.350 0.000 1.056 333 G HN 0.480 nan 8.290 nan 0.000 0.555 334 K N -1.166 118.735 120.400 -0.831 0.000 2.366 334 K HA 0.165 4.485 4.320 0.000 0.000 0.198 334 K C 0.218 176.601 176.600 -0.361 0.000 1.044 334 K CA 0.325 56.059 56.287 -0.923 0.000 0.973 334 K CB -0.191 31.732 32.500 -0.962 0.000 0.767 334 K HN 0.182 nan 8.250 nan 0.000 0.475 335 L N 1.822 122.898 121.223 -0.246 0.000 2.331 335 L HA 0.305 4.645 4.340 0.000 0.000 0.275 335 L C -0.054 176.775 176.870 -0.068 0.000 1.022 335 L CA -0.922 53.836 54.840 -0.136 0.000 0.812 335 L CB 1.818 43.813 42.059 -0.106 0.000 1.257 335 L HN 0.103 nan 8.230 nan 0.000 0.435 336 E N 0.810 120.987 120.200 -0.038 0.000 2.373 336 E HA 0.497 4.847 4.350 0.000 0.000 0.267 336 E C -0.378 176.246 176.600 0.041 0.000 1.032 336 E CA -0.119 56.288 56.400 0.012 0.000 0.889 336 E CB 0.872 30.578 29.700 0.010 0.000 0.984 336 E HN 0.741 nan 8.360 nan 0.000 0.425 337 G N 4.105 112.946 108.800 0.069 0.000 1.974 337 G HA2 -0.029 3.931 3.960 0.000 0.000 0.303 337 G HA3 -0.029 3.931 3.960 0.000 0.000 0.303 337 G C -1.031 173.920 174.900 0.084 0.000 2.080 337 G CA -0.736 44.429 45.100 0.108 0.000 0.896 337 G HN 0.470 nan 8.290 nan 0.000 0.514 338 E N 2.226 122.484 120.200 0.097 0.000 2.392 338 E HA 0.119 4.469 4.350 0.000 0.000 0.264 338 E C 1.475 178.078 176.600 0.005 0.000 1.024 338 E CA -0.522 55.915 56.400 0.060 0.000 0.903 338 E CB 0.991 30.739 29.700 0.080 0.000 0.963 338 E HN 0.582 nan 8.360 nan 0.000 0.432 339 R N 3.129 123.615 120.500 -0.023 0.000 2.097 339 R HA -0.197 4.143 4.340 0.000 0.000 0.236 339 R C 1.472 177.703 176.300 -0.115 0.000 1.135 339 R CA 1.822 57.873 56.100 -0.081 0.000 0.934 339 R CB 0.030 30.292 30.300 -0.064 0.000 0.846 339 R HN 0.503 nan 8.270 nan 0.000 0.431 340 E N 0.092 120.249 120.200 -0.071 0.000 2.072 340 E HA -0.119 4.231 4.350 0.000 0.000 0.191 340 E C 2.144 178.692 176.600 -0.086 0.000 0.985 340 E CA 0.999 57.354 56.400 -0.076 0.000 0.801 340 E CB -0.336 29.339 29.700 -0.042 0.000 0.750 340 E HN 0.216 nan 8.360 nan 0.000 0.452 341 V N 1.381 121.273 119.914 -0.037 0.000 2.332 341 V HA -0.263 3.857 4.120 0.000 0.000 0.248 341 V C 2.331 178.274 176.094 -0.251 0.000 1.055 341 V CA 2.234 64.545 62.300 0.018 0.000 1.038 341 V CB -0.802 31.151 31.823 0.216 0.000 0.651 341 V HN 0.291 nan 8.190 nan 0.000 0.450 342 T N 0.082 114.386 114.554 -0.418 0.000 2.812 342 T HA -0.047 4.303 4.350 0.000 0.000 0.264 342 T C 1.880 176.110 174.700 -0.784 0.000 1.042 342 T CA 1.262 62.795 62.100 -0.944 0.000 1.140 342 T CB -0.251 68.363 68.868 -0.423 0.000 0.870 342 T HN 0.291 nan 8.240 nan 0.000 0.445 343 L N 0.757 121.724 121.223 -0.426 0.000 2.127 343 L HA -0.042 4.298 4.340 0.000 0.000 0.211 343 L C 2.918 179.665 176.870 -0.204 0.000 1.089 343 L CA 1.260 55.925 54.840 -0.292 0.000 0.757 343 L CB -0.954 40.980 42.059 -0.209 0.000 0.899 343 L HN 0.355 nan 8.230 nan 0.000 0.434 344 G N 1.007 109.693 108.800 -0.190 0.000 2.433 344 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 344 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 344 G C 1.298 176.226 174.900 0.048 0.000 1.186 344 G CA 0.982 46.052 45.100 -0.050 0.000 0.779 344 G HN 0.476 nan 8.290 nan 0.000 0.543 345 F N 0.697 120.732 119.950 0.141 0.000 2.407 345 F HA 0.230 4.757 4.527 0.000 0.000 0.299 345 F C 2.179 178.068 175.800 0.149 0.000 1.097 345 F CA 0.017 58.118 58.000 0.169 0.000 1.422 345 F CB -0.883 38.264 39.000 0.245 0.000 1.067 345 F HN -0.003 nan 8.300 nan 0.000 0.539 346 V N 1.321 121.316 119.914 0.136 0.000 2.295 346 V HA -0.258 3.862 4.120 0.000 0.000 0.246 346 V C 2.168 178.338 176.094 0.126 0.000 1.049 346 V CA 2.319 64.722 62.300 0.171 0.000 1.024 346 V CB -0.706 31.163 31.823 0.077 0.000 0.648 346 V HN 0.218 nan 8.190 nan 0.000 0.447 347 D N 0.140 120.591 120.400 0.085 0.000 2.104 347 D HA -0.156 4.484 4.640 0.000 0.000 0.194 347 D C 2.105 178.495 176.300 0.150 0.000 0.994 347 D CA 1.297 55.354 54.000 0.096 0.000 0.830 347 D CB -0.334 40.511 40.800 0.074 0.000 0.959 347 D HN 0.332 nan 8.370 nan 0.000 0.452 348 L N -0.263 121.085 121.223 0.208 0.000 2.131 348 L HA -0.148 4.192 4.340 0.000 0.000 0.210 348 L C 2.468 179.439 176.870 0.169 0.000 1.092 348 L CA 0.843 55.870 54.840 0.312 0.000 0.759 348 L CB -0.279 41.985 42.059 0.342 0.000 0.903 348 L HN 0.070 nan 8.230 nan 0.000 0.435 349 M N -1.398 118.248 119.600 0.076 0.000 2.236 349 M HA -0.106 4.374 4.480 0.000 0.000 0.266 349 M C 2.276 178.469 176.300 -0.178 0.000 1.070 349 M CA 1.570 56.816 55.300 -0.089 0.000 1.137 349 M CB -0.091 32.522 32.600 0.022 0.000 1.378 349 M HN 0.105 nan 8.290 nan 0.000 0.426 350 R N -0.510 119.951 120.500 -0.064 0.000 2.146 350 R HA 0.097 4.437 4.340 0.000 0.000 0.206 350 R C -0.059 176.216 176.300 -0.042 0.000 1.049 350 R CA 0.306 56.374 56.100 -0.054 0.000 1.029 350 R CB 0.227 30.534 30.300 0.012 0.000 0.949 350 R HN 0.246 nan 8.270 nan 0.000 0.471 351 D N 0.249 120.661 120.400 0.021 0.000 2.312 351 D HA 0.003 4.643 4.640 0.000 0.000 0.248 351 D C 0.284 176.689 176.300 0.176 0.000 1.086 351 D CA -0.048 54.012 54.000 0.101 0.000 0.948 351 D CB 1.257 42.146 40.800 0.148 0.000 1.162 351 D HN -0.097 nan 8.370 nan 0.000 0.446 352 D N -0.843 119.688 120.400 0.219 0.000 2.213 352 D HA -0.093 4.547 4.640 0.000 0.000 0.205 352 D C -0.648 175.916 176.300 0.440 0.000 0.961 352 D CA 0.707 54.891 54.000 0.307 0.000 0.853 352 D CB 0.251 41.181 40.800 0.216 0.000 0.967 352 D HN 0.316 nan 8.370 nan 0.000 0.496 353 Y N -0.383 120.041 120.300 0.206 0.000 2.362 353 Y HA 0.433 4.983 4.550 0.000 0.000 0.326 353 Y C -1.706 174.271 175.900 0.128 0.000 1.083 353 Y CA -0.969 57.216 58.100 0.141 0.000 1.073 353 Y CB 1.605 40.117 38.460 0.086 0.000 1.211 353 Y HN -0.322 nan 8.280 nan 0.000 0.433 354 V N 5.858 125.677 119.914 -0.158 0.000 2.482 354 V HA 0.344 4.464 4.120 0.000 0.000 0.295 354 V C -0.527 175.456 176.094 -0.184 0.000 1.026 354 V CA -1.020 61.249 62.300 -0.051 0.000 0.856 354 V CB 1.560 33.414 31.823 0.053 0.000 1.001 354 V HN 0.706 nan 8.190 nan 0.000 0.424 355 E N 2.729 122.892 120.200 -0.062 0.000 2.366 355 E HA 0.199 4.549 4.350 0.000 0.000 0.266 355 E C -0.017 176.568 176.600 -0.025 0.000 1.051 355 E CA -0.627 55.745 56.400 -0.047 0.000 0.884 355 E CB 1.411 31.146 29.700 0.058 0.000 1.006 355 E HN 0.551 nan 8.360 nan 0.000 0.417 356 K N 1.994 122.382 120.400 -0.019 0.000 2.569 356 K HA -0.164 4.156 4.320 0.000 0.000 0.280 356 K C -0.640 175.941 176.600 -0.032 0.000 0.984 356 K CA 0.870 57.147 56.287 -0.017 0.000 1.064 356 K CB 0.271 32.765 32.500 -0.009 0.000 0.866 356 K HN 0.370 nan 8.250 nan 0.000 0.492 357 D N 3.804 124.170 120.400 -0.057 0.000 2.362 357 D HA 0.131 4.771 4.640 0.000 0.000 0.232 357 D C 0.236 176.470 176.300 -0.110 0.000 1.329 357 D CA -0.457 53.504 54.000 -0.065 0.000 0.944 357 D CB 0.537 41.317 40.800 -0.034 0.000 1.471 357 D HN 0.496 nan 8.370 nan 0.000 0.533 358 R N 0.656 121.057 120.500 -0.165 0.000 2.152 358 R HA -0.059 4.281 4.340 0.000 0.000 0.232 358 R C 1.769 177.968 176.300 -0.169 0.000 1.117 358 R CA 1.124 57.072 56.100 -0.254 0.000 0.981 358 R CB -0.464 29.652 30.300 -0.306 0.000 0.870 358 R HN 0.479 nan 8.270 nan 0.000 0.451 359 S N -0.090 115.545 115.700 -0.107 0.000 2.547 359 S HA -0.003 4.467 4.470 0.000 0.000 0.235 359 S C 1.348 175.913 174.600 -0.058 0.000 0.980 359 S CA 0.566 58.722 58.200 -0.073 0.000 0.941 359 S CB 0.105 63.273 63.200 -0.054 0.000 0.763 359 S HN 0.217 nan 8.310 nan 0.000 0.532 360 R N -0.521 119.946 120.500 -0.055 0.000 2.548 360 R HA 0.250 4.590 4.340 0.000 0.000 0.449 360 R C 0.939 177.233 176.300 -0.010 0.000 0.928 360 R CA 0.286 56.363 56.100 -0.038 0.000 1.107 360 R CB 0.344 30.620 30.300 -0.040 0.000 1.557 360 R HN 0.459 nan 8.270 nan 0.000 0.584 361 G N 1.608 110.378 108.800 -0.050 0.000 2.200 361 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 361 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 361 G C 0.237 175.190 174.900 0.088 0.000 0.993 361 G CA 0.497 45.596 45.100 -0.001 0.000 0.701 361 G HN 0.333 nan 8.290 nan 0.000 0.524 362 I N 0.572 121.150 120.570 0.013 0.000 2.294 362 I HA 0.273 4.443 4.170 0.000 0.000 0.295 362 I C 1.258 177.369 176.117 -0.010 0.000 1.098 362 I CA -0.825 60.512 61.300 0.062 0.000 1.277 362 I CB 0.364 38.387 38.000 0.039 0.000 1.434 362 I HN 0.053 nan 8.210 nan 0.000 0.498 363 Y N 5.242 125.416 120.300 -0.209 0.000 2.457 363 Y HA 0.145 4.695 4.550 0.000 0.000 0.292 363 Y C 0.273 175.835 175.900 -0.564 0.000 1.125 363 Y CA 0.410 58.247 58.100 -0.439 0.000 1.254 363 Y CB -0.121 37.918 38.460 -0.702 0.000 1.012 363 Y HN 0.293 nan 8.280 nan 0.000 0.555 364 F N -1.779 118.266 119.950 0.158 0.000 2.588 364 F HA 0.368 4.895 4.527 0.000 0.000 0.310 364 F C 0.248 176.028 175.800 -0.032 0.000 1.082 364 F CA -1.836 56.204 58.000 0.066 0.000 0.929 364 F CB 0.965 39.995 39.000 0.050 0.000 1.254 364 F HN -0.503 nan 8.300 nan 0.000 0.455 365 T N 1.994 116.622 114.554 0.123 0.000 2.853 365 T HA 0.186 4.536 4.350 0.000 0.000 0.298 365 T C -0.360 174.231 174.700 -0.182 0.000 0.978 365 T CA 0.156 62.205 62.100 -0.086 0.000 1.152 365 T CB 0.314 69.120 68.868 -0.102 0.000 0.914 365 T HN 0.420 nan 8.240 nan 0.000 0.539 366 Q N 3.001 122.608 119.800 -0.323 0.000 2.341 366 Q HA 0.312 4.652 4.340 0.000 0.000 0.268 366 Q C -1.356 174.315 176.000 -0.549 0.000 1.013 366 Q CA -0.662 54.887 55.803 -0.424 0.000 0.798 366 Q CB 1.157 29.668 28.738 -0.379 0.000 1.253 366 Q HN 0.476 nan 8.270 nan 0.000 0.457 367 D N 3.897 124.025 120.400 -0.453 0.000 2.329 367 D HA 0.255 4.895 4.640 0.000 0.000 0.232 367 D C -1.055 175.121 176.300 -0.206 0.000 1.088 367 D CA -0.194 53.704 54.000 -0.170 0.000 0.835 367 D CB 0.424 41.255 40.800 0.053 0.000 1.078 367 D HN 0.471 nan 8.370 nan 0.000 0.495 371 M N 4.009 123.690 119.600 0.134 0.000 2.260 371 M HA 0.180 4.660 4.480 0.000 0.000 0.348 371 M C -2.587 173.699 176.300 -0.023 0.000 1.342 371 M CA -0.753 54.589 55.300 0.070 0.000 1.040 371 M CB 0.255 32.929 32.600 0.123 0.000 1.810 371 M HN -0.142 nan 8.290 nan 0.000 0.453 372 P HA 0.115 nan 4.420 nan 0.000 0.268 372 P C -0.441 176.764 177.300 -0.158 0.000 1.208 372 P CA -0.101 62.959 63.100 -0.066 0.000 0.777 372 P CB 0.325 32.001 31.700 -0.040 0.000 0.875 373 G N 0.808 109.530 108.800 -0.129 0.000 2.476 373 G HA2 0.440 4.400 3.960 0.000 0.000 0.269 373 G HA3 0.440 4.400 3.960 0.000 0.000 0.269 373 G C -0.811 174.002 174.900 -0.146 0.000 1.195 373 G CA -0.412 44.583 45.100 -0.175 0.000 0.843 373 G HN 0.356 nan 8.290 nan 0.000 0.545 374 V N 2.469 122.280 119.914 -0.171 0.000 2.427 374 V HA 0.283 4.403 4.120 0.000 0.000 0.286 374 V C 0.379 176.421 176.094 -0.087 0.000 1.034 374 V CA -0.742 61.478 62.300 -0.132 0.000 0.893 374 V CB 1.490 33.206 31.823 -0.177 0.000 0.982 374 V HN 0.807 nan 8.190 nan 0.000 0.452 375 M N 9.736 129.294 119.600 -0.070 0.000 2.292 375 M HA 0.294 4.774 4.480 0.000 0.000 0.342 375 M C -2.291 173.913 176.300 -0.160 0.000 1.538 375 M CA -1.347 53.882 55.300 -0.117 0.000 1.163 375 M CB 0.503 32.994 32.600 -0.182 0.000 1.823 375 M HN 0.357 nan 8.290 nan 0.000 0.462 376 P HA 0.089 nan 4.420 nan 0.000 0.271 376 P C -1.218 175.903 177.300 -0.298 0.000 1.216 376 P CA -0.193 62.839 63.100 -0.112 0.000 0.776 376 P CB 0.613 32.337 31.700 0.040 0.000 0.881 377 V N 2.958 122.665 119.914 -0.344 0.000 2.378 377 V HA 0.473 4.593 4.120 0.000 0.000 0.288 377 V C 0.497 176.263 176.094 -0.546 0.000 1.016 377 V CA -0.823 61.188 62.300 -0.482 0.000 0.840 377 V CB 1.159 32.660 31.823 -0.537 0.000 0.994 377 V HN 0.681 nan 8.190 nan 0.000 0.431 378 A N 3.915 126.355 122.820 -0.634 0.000 2.269 378 A HA 0.788 5.108 4.320 0.000 0.000 0.302 378 A C 0.106 177.410 177.584 -0.465 0.000 1.266 378 A CA -0.167 51.520 52.037 -0.583 0.000 0.894 378 A CB 0.857 19.376 19.000 -0.802 0.000 1.147 378 A HN 0.827 nan 8.150 nan 0.000 0.537 379 S N 1.656 117.151 115.700 -0.342 0.000 2.543 379 S HA 0.746 5.216 4.470 0.000 0.000 0.271 379 S C -0.541 173.946 174.600 -0.189 0.000 1.148 379 S CA 0.361 58.394 58.200 -0.279 0.000 0.914 379 S CB 1.260 64.357 63.200 -0.171 0.000 1.096 379 S HN 2.555 nan 8.310 nan 0.000 0.471 380 G N 1.869 110.538 108.800 -0.218 0.000 3.220 380 G HA2 0.450 4.410 3.960 0.000 0.000 0.636 380 G HA3 0.450 4.410 3.960 0.000 0.000 0.636 380 G C 0.776 175.510 174.900 -0.277 0.000 1.226 380 G CA 0.245 45.232 45.100 -0.189 0.000 1.177 380 G HN 2.093 nan 8.290 nan 0.000 0.527 381 G N 0.352 109.008 108.800 -0.240 0.000 2.198 381 G HA2 -0.032 3.928 3.960 0.000 0.000 0.260 381 G HA3 -0.032 3.928 3.960 0.000 0.000 0.260 381 G C 0.627 175.472 174.900 -0.092 0.000 1.025 381 G CA 1.146 46.094 45.100 -0.253 0.000 0.769 381 G HN 2.246 nan 8.290 nan 0.000 0.507 382 I N -2.212 118.285 120.570 -0.121 0.000 2.676 382 I HA 0.961 5.131 4.170 0.000 0.000 0.309 382 I C 0.265 176.580 176.117 0.329 0.000 0.990 382 I CA -1.313 59.986 61.300 -0.001 0.000 1.168 382 I CB 1.616 39.469 38.000 -0.244 0.000 1.343 382 I HN 0.351 nan 8.210 nan 0.000 0.482 383 H N 1.055 120.517 119.070 0.653 0.000 2.947 383 H HA 0.440 4.996 4.556 0.000 0.000 0.290 383 H C 0.601 176.078 175.328 0.248 0.000 1.430 383 H CA -0.439 55.776 56.048 0.278 0.000 1.189 383 H CB 0.466 30.128 29.762 -0.166 0.000 1.875 383 H HN 0.349 nan 8.280 nan 0.000 0.568 384 V N -2.843 117.228 119.914 0.262 0.000 2.380 384 V HA -0.260 3.860 4.120 0.000 0.000 0.251 384 V C 1.367 177.465 176.094 0.007 0.000 1.063 384 V CA 1.932 64.231 62.300 -0.002 0.000 1.055 384 V CB -1.261 30.476 31.823 -0.143 0.000 0.657 384 V HN 0.776 nan 8.190 nan 0.000 0.455 385 W N -0.262 121.173 121.300 0.224 0.000 2.465 385 W HA 0.040 4.700 4.660 0.000 0.000 0.268 385 W C 2.617 179.096 176.519 -0.066 0.000 1.242 385 W CA 1.111 58.491 57.345 0.058 0.000 1.248 385 W CB -0.470 29.051 29.460 0.101 0.000 1.118 385 W HN 0.354 nan 8.180 nan 0.000 0.587 386 H N -0.832 118.362 119.070 0.207 0.000 2.548 386 H HA -0.004 4.552 4.556 0.000 0.000 0.268 386 H C 1.899 177.322 175.328 0.159 0.000 0.975 386 H CA 1.044 57.170 56.048 0.130 0.000 1.195 386 H CB -0.406 29.380 29.762 0.040 0.000 1.397 386 H HN 0.172 nan 8.280 nan 0.000 0.572 387 M N 1.526 121.278 119.600 0.252 0.000 2.073 387 M HA -0.097 4.383 4.480 0.000 0.000 0.258 387 M C -0.931 175.465 176.300 0.160 0.000 1.070 387 M CA 1.742 57.160 55.300 0.197 0.000 1.103 387 M CB -0.920 31.732 32.600 0.087 0.000 1.321 387 M HN 0.068 nan 8.290 nan 0.000 0.405 388 P HA -0.094 nan 4.420 nan 0.000 0.215 388 P C 1.144 178.515 177.300 0.119 0.000 1.157 388 P CA 2.275 65.441 63.100 0.110 0.000 0.868 388 P CB -0.361 31.404 31.700 0.107 0.000 0.788 389 A N -0.724 122.183 122.820 0.145 0.000 1.902 389 A HA -0.164 4.156 4.320 0.000 0.000 0.217 389 A C 2.243 179.907 177.584 0.133 0.000 1.181 389 A CA 1.454 53.567 52.037 0.127 0.000 0.623 389 A CB -1.681 17.410 19.000 0.151 0.000 0.818 389 A HN 0.097 nan 8.150 nan 0.000 0.443 390 L N -0.598 120.742 121.223 0.196 0.000 2.017 390 L HA -0.172 4.168 4.340 0.000 0.000 0.208 390 L C 2.522 179.565 176.870 0.288 0.000 1.073 390 L CA 1.249 56.259 54.840 0.284 0.000 0.745 390 L CB -0.616 41.595 42.059 0.255 0.000 0.894 390 L HN 0.243 nan 8.230 nan 0.000 0.432 391 V N -0.422 119.606 119.914 0.189 0.000 2.407 391 V HA -0.247 3.873 4.120 0.000 0.000 0.248 391 V C 2.566 178.723 176.094 0.105 0.000 1.055 391 V CA 1.722 64.109 62.300 0.146 0.000 1.049 391 V CB -0.513 31.371 31.823 0.102 0.000 0.662 391 V HN 0.484 nan 8.190 nan 0.000 0.455 392 E N 0.237 120.482 120.200 0.076 0.000 2.106 392 E HA -0.165 4.185 4.350 0.000 0.000 0.192 392 E C 2.162 178.745 176.600 -0.028 0.000 0.984 392 E CA 1.360 57.776 56.400 0.027 0.000 0.806 392 E CB -0.051 29.663 29.700 0.024 0.000 0.750 392 E HN 0.609 nan 8.360 nan 0.000 0.458 393 I N -0.368 120.156 120.570 -0.077 0.000 2.233 393 I HA -0.229 3.941 4.170 0.000 0.000 0.243 393 I C 1.931 177.809 176.117 -0.398 0.000 1.093 393 I CA 1.064 62.178 61.300 -0.310 0.000 1.380 393 I CB -0.173 37.510 38.000 -0.529 0.000 1.067 393 I HN 0.026 nan 8.210 nan 0.000 0.413 394 F N 0.234 120.176 119.950 -0.013 0.000 2.582 394 F HA 0.329 4.856 4.527 0.000 0.000 0.290 394 F C 1.633 177.429 175.800 -0.008 0.000 1.115 394 F CA 0.610 58.600 58.000 -0.018 0.000 1.445 394 F CB -0.636 38.349 39.000 -0.025 0.000 1.126 394 F HN 0.147 nan 8.300 nan 0.000 0.574 395 G N 0.753 109.646 108.800 0.155 0.000 2.645 395 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 395 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 395 G C 0.198 175.163 174.900 0.108 0.000 1.331 395 G CA 0.147 45.308 45.100 0.102 0.000 0.890 395 G HN 0.155 nan 8.290 nan 0.000 0.572 396 D N 0.534 120.979 120.400 0.076 0.000 2.234 396 D HA 0.078 4.719 4.640 0.000 0.000 0.205 396 D C 0.924 177.252 176.300 0.047 0.000 0.962 396 D CA 1.103 55.140 54.000 0.061 0.000 0.855 396 D CB -0.106 40.728 40.800 0.057 0.000 0.951 396 D HN 0.366 nan 8.370 nan 0.000 0.500 397 D N 0.917 121.349 120.400 0.053 0.000 2.688 397 D HA 0.433 5.073 4.640 0.000 0.000 0.228 397 D C -0.288 176.016 176.300 0.007 0.000 1.116 397 D CA 0.133 54.149 54.000 0.027 0.000 1.023 397 D CB 0.062 40.882 40.800 0.034 0.000 1.100 397 D HN 0.021 nan 8.370 nan 0.000 0.487 398 A N 0.079 122.876 122.820 -0.039 0.000 2.606 398 A HA 0.543 4.863 4.320 0.000 0.000 0.293 398 A C -1.105 176.375 177.584 -0.173 0.000 1.082 398 A CA -0.765 51.186 52.037 -0.143 0.000 0.685 398 A CB 1.605 20.495 19.000 -0.184 0.000 1.284 398 A HN 0.377 nan 8.150 nan 0.000 0.408 399 C N 1.793 120.933 119.300 -0.267 0.000 2.351 399 C HA 0.783 5.243 4.460 0.000 0.000 0.326 399 C C -0.771 174.071 174.990 -0.246 0.000 1.272 399 C CA -0.570 58.335 59.018 -0.188 0.000 1.650 399 C CB -0.938 26.685 27.740 -0.196 0.000 2.257 399 C HN 0.655 nan 8.230 nan 0.000 0.505 400 L N 6.542 127.679 121.223 -0.143 0.000 2.305 400 L HA 0.496 4.836 4.340 0.000 0.000 0.284 400 L C -0.136 176.592 176.870 -0.237 0.000 1.013 400 L CA -0.125 54.578 54.840 -0.228 0.000 0.819 400 L CB 1.181 43.217 42.059 -0.038 0.000 1.227 400 L HN 0.645 nan 8.230 nan 0.000 0.417 401 Q N 3.546 123.061 119.800 -0.475 0.000 2.293 401 Q HA 0.528 4.868 4.340 0.000 0.000 0.261 401 Q C -1.459 174.167 176.000 -0.624 0.000 0.960 401 Q CA -0.450 55.141 55.803 -0.353 0.000 0.882 401 Q CB 2.405 31.019 28.738 -0.206 0.000 1.275 401 Q HN 0.422 nan 8.270 nan 0.000 0.445 402 F N 0.886 120.807 119.950 -0.048 0.000 2.532 402 F HA 0.340 4.867 4.527 0.000 0.000 0.365 402 F C 0.872 176.650 175.800 -0.037 0.000 1.112 402 F CA -0.681 57.290 58.000 -0.048 0.000 1.082 402 F CB 1.257 40.233 39.000 -0.039 0.000 1.319 402 F HN 0.745 nan 8.300 nan 0.000 0.457 403 G N 1.486 110.322 108.800 0.059 0.000 2.624 403 G HA2 0.053 4.013 3.960 0.000 0.000 0.216 403 G HA3 0.053 4.013 3.960 0.000 0.000 0.216 403 G C 1.776 176.719 174.900 0.072 0.000 1.274 403 G CA 0.614 45.744 45.100 0.051 0.000 0.856 403 G HN 0.729 nan 8.290 nan 0.000 0.555 404 G N 0.678 109.511 108.800 0.055 0.000 2.475 404 G HA2 0.044 4.004 3.960 0.000 0.000 0.220 404 G HA3 0.044 4.004 3.960 0.000 0.000 0.220 404 G C 1.649 176.577 174.900 0.047 0.000 1.125 404 G CA 1.350 46.496 45.100 0.076 0.000 0.755 404 G HN 0.712 nan 8.290 nan 0.000 0.565 405 G N -0.920 107.855 108.800 -0.042 0.000 2.776 405 G HA2 0.184 4.144 3.960 0.000 0.000 0.209 405 G HA3 0.184 4.144 3.960 0.000 0.000 0.209 405 G C 1.349 176.307 174.900 0.098 0.000 1.145 405 G CA 1.478 46.454 45.100 -0.206 0.000 0.791 405 G HN 0.412 nan 8.290 nan 0.000 0.530 406 T N 0.006 114.669 114.554 0.182 0.000 3.138 406 T HA 0.101 4.451 4.350 0.000 0.000 0.245 406 T C 1.929 176.755 174.700 0.210 0.000 0.982 406 T CA -0.127 62.083 62.100 0.184 0.000 1.134 406 T CB -0.006 68.930 68.868 0.113 0.000 1.032 406 T HN 0.058 nan 8.240 nan 0.000 0.442 407 L N 1.515 122.838 121.223 0.166 0.000 2.552 407 L HA 0.295 4.635 4.340 0.000 0.000 0.227 407 L C 2.190 179.183 176.870 0.205 0.000 1.146 407 L CA 0.711 55.637 54.840 0.143 0.000 0.858 407 L CB -0.134 41.974 42.059 0.082 0.000 0.969 407 L HN 0.360 nan 8.230 nan 0.000 0.451 408 G N -2.982 106.013 108.800 0.325 0.000 3.088 408 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 408 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 408 G C 0.518 175.659 174.900 0.401 0.000 1.159 408 G CA -0.300 45.050 45.100 0.417 0.000 0.760 408 G HN 0.259 nan 8.290 nan 0.000 0.550 409 H N 2.012 121.256 119.070 0.291 0.000 2.928 409 H HA 0.069 4.625 4.556 0.000 0.000 0.338 409 H C -1.074 174.230 175.328 -0.041 0.000 1.047 409 H CA -1.017 55.050 56.048 0.032 0.000 1.435 409 H CB 1.987 31.779 29.762 0.050 0.000 1.428 409 H HN 0.018 nan 8.280 nan 0.000 0.590 410 P HA -0.137 nan 4.420 nan 0.000 0.221 410 P C 0.676 178.203 177.300 0.379 0.000 1.145 410 P CA 1.099 64.181 63.100 -0.029 0.000 0.795 410 P CB 0.087 31.667 31.700 -0.200 0.000 0.775 411 W N 0.202 121.686 121.300 0.306 0.000 3.220 411 W HA 0.509 5.169 4.660 0.000 0.000 0.328 411 W C 1.091 177.662 176.519 0.087 0.000 1.205 411 W CA 0.441 57.891 57.345 0.176 0.000 1.773 411 W CB -0.586 28.971 29.460 0.161 0.000 1.086 411 W HN 0.043 nan 8.180 nan 0.000 0.622 412 G N 0.852 109.835 108.800 0.306 0.000 2.566 412 G HA2 -0.278 3.683 3.960 0.000 0.000 0.599 412 G HA3 -0.278 3.683 3.960 0.000 0.000 0.599 412 G C 0.588 175.524 174.900 0.060 0.000 1.292 412 G CA -0.216 44.970 45.100 0.144 0.000 0.922 412 G HN -0.046 nan 8.290 nan 0.000 0.514 413 N N -0.026 118.684 118.700 0.016 0.000 2.106 413 N HA 0.030 4.770 4.740 0.000 0.000 0.188 413 N C 2.743 178.203 175.510 -0.083 0.000 1.029 413 N CA 2.560 55.596 53.050 -0.023 0.000 0.848 413 N CB -0.656 37.808 38.487 -0.038 0.000 1.007 413 N HN 1.095 nan 8.380 nan 0.000 0.423 414 A N 1.353 124.112 122.820 -0.103 0.000 1.877 414 A HA -0.044 4.276 4.320 0.000 0.000 0.216 414 A C -0.225 177.276 177.584 -0.138 0.000 1.186 414 A CA 1.327 53.287 52.037 -0.128 0.000 0.620 414 A CB -1.497 17.421 19.000 -0.137 0.000 0.822 414 A HN 0.240 nan 8.150 nan 0.000 0.443 415 P HA -0.043 nan 4.420 nan 0.000 0.219 415 P C 1.709 178.658 177.300 -0.585 0.000 1.150 415 P CA 1.556 64.489 63.100 -0.280 0.000 0.814 415 P CB -0.308 31.308 31.700 -0.140 0.000 0.787 416 G N 0.364 108.824 108.800 -0.567 0.000 2.421 416 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 416 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 416 G C 1.675 176.491 174.900 -0.141 0.000 1.171 416 G CA 0.961 45.880 45.100 -0.302 0.000 0.775 416 G HN 0.301 nan 8.290 nan 0.000 0.543 417 A N 1.288 124.035 122.820 -0.123 0.000 1.883 417 A HA 0.189 4.509 4.320 0.000 0.000 0.217 417 A C 2.838 180.354 177.584 -0.112 0.000 1.186 417 A CA 2.493 54.472 52.037 -0.097 0.000 0.624 417 A CB -0.908 18.040 19.000 -0.087 0.000 0.822 417 A HN 0.858 nan 8.150 nan 0.000 0.444 418 A N -0.290 122.455 122.820 -0.125 0.000 1.933 418 A HA 0.149 4.469 4.320 0.000 0.000 0.218 418 A C 2.499 180.026 177.584 -0.096 0.000 1.175 418 A CA 2.156 54.135 52.037 -0.097 0.000 0.628 418 A CB -0.986 17.961 19.000 -0.088 0.000 0.814 418 A HN 1.072 nan 8.150 nan 0.000 0.444 419 A N 0.387 123.127 122.820 -0.132 0.000 1.877 419 A HA -0.222 4.098 4.320 0.000 0.000 0.216 419 A C 1.894 179.396 177.584 -0.136 0.000 1.186 419 A CA 1.807 53.779 52.037 -0.107 0.000 0.620 419 A CB -0.879 18.087 19.000 -0.057 0.000 0.822 419 A HN 0.701 nan 8.150 nan 0.000 0.443 420 N N -1.045 117.537 118.700 -0.196 0.000 2.120 420 N HA -0.185 4.555 4.740 0.000 0.000 0.188 420 N C 1.967 177.350 175.510 -0.211 0.000 1.024 420 N CA 1.447 54.292 53.050 -0.342 0.000 0.852 420 N CB -0.152 38.023 38.487 -0.520 0.000 1.003 420 N HN 0.440 nan 8.380 nan 0.000 0.424 421 R N 1.179 121.604 120.500 -0.125 0.000 2.075 421 R HA -0.015 4.325 4.340 0.000 0.000 0.232 421 R C 1.763 178.042 176.300 -0.035 0.000 1.126 421 R CA 1.030 57.091 56.100 -0.066 0.000 0.963 421 R CB -0.733 29.539 30.300 -0.047 0.000 0.858 421 R HN 0.016 nan 8.270 nan 0.000 0.435 422 V N 0.962 120.867 119.914 -0.015 0.000 2.287 422 V HA -0.244 3.876 4.120 0.000 0.000 0.248 422 V C 2.382 178.475 176.094 -0.001 0.000 1.053 422 V CA 2.033 64.359 62.300 0.044 0.000 1.027 422 V CB -1.055 30.839 31.823 0.119 0.000 0.646 422 V HN 0.558 nan 8.190 nan 0.000 0.447 423 A N -0.163 122.623 122.820 -0.056 0.000 1.883 423 A HA -0.233 4.087 4.320 0.000 0.000 0.217 423 A C 2.186 179.740 177.584 -0.050 0.000 1.186 423 A CA 2.310 54.299 52.037 -0.081 0.000 0.624 423 A CB -0.621 18.291 19.000 -0.147 0.000 0.822 423 A HN 0.483 nan 8.150 nan 0.000 0.444 424 L N -0.063 121.132 121.223 -0.047 0.000 2.027 424 L HA -0.128 4.212 4.340 0.000 0.000 0.206 424 L C 2.169 179.037 176.870 -0.003 0.000 1.074 424 L CA 2.463 57.299 54.840 -0.006 0.000 0.745 424 L CB -0.628 41.435 42.059 0.006 0.000 0.898 424 L HN 0.510 nan 8.230 nan 0.000 0.433 425 E N -0.335 119.858 120.200 -0.012 0.000 2.106 425 E HA -0.176 4.174 4.350 0.000 0.000 0.192 425 E C 2.154 178.737 176.600 -0.029 0.000 0.984 425 E CA 0.981 57.372 56.400 -0.015 0.000 0.806 425 E CB -0.264 29.428 29.700 -0.014 0.000 0.750 425 E HN 0.675 nan 8.360 nan 0.000 0.458 426 A N 0.899 123.697 122.820 -0.037 0.000 1.902 426 A HA -0.192 4.129 4.320 0.000 0.000 0.217 426 A C 2.450 180.014 177.584 -0.033 0.000 1.181 426 A CA 1.193 53.198 52.037 -0.054 0.000 0.623 426 A CB -0.854 18.115 19.000 -0.052 0.000 0.818 426 A HN 0.344 nan 8.150 nan 0.000 0.443 427 C N -1.100 118.191 119.300 -0.014 0.000 2.432 427 C HA -0.080 4.380 4.460 0.000 0.000 0.277 427 C C 3.056 178.051 174.990 0.008 0.000 1.249 427 C CA 1.545 60.566 59.018 0.005 0.000 1.725 427 C CB -1.521 26.234 27.740 0.025 0.000 2.028 427 C HN 0.649 nan 8.230 nan 0.000 0.477 428 T N 0.151 114.710 114.554 0.008 0.000 2.684 428 T HA -0.273 4.077 4.350 0.000 0.000 0.267 428 T C 1.869 176.569 174.700 -0.000 0.000 1.036 428 T CA 1.833 63.940 62.100 0.011 0.000 1.148 428 T CB -0.419 68.457 68.868 0.013 0.000 0.863 428 T HN 0.674 nan 8.240 nan 0.000 0.436 429 Q N 0.527 120.317 119.800 -0.016 0.000 2.084 429 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 429 Q C 2.506 178.492 176.000 -0.024 0.000 0.978 429 Q CA 1.510 57.296 55.803 -0.028 0.000 0.844 429 Q CB -0.296 28.410 28.738 -0.053 0.000 0.898 429 Q HN 0.540 nan 8.270 nan 0.000 0.426 430 A N 1.463 124.269 122.820 -0.022 0.000 1.877 430 A HA -0.229 4.091 4.320 0.000 0.000 0.216 430 A C 2.161 179.743 177.584 -0.004 0.000 1.186 430 A CA 1.561 53.589 52.037 -0.015 0.000 0.620 430 A CB -0.782 18.212 19.000 -0.010 0.000 0.822 430 A HN 0.436 nan 8.150 nan 0.000 0.443 431 R N 0.153 120.656 120.500 0.004 0.000 2.096 431 R HA -0.190 4.150 4.340 0.000 0.000 0.240 431 R C 1.900 178.203 176.300 0.005 0.000 1.139 431 R CA 2.055 58.161 56.100 0.009 0.000 0.952 431 R CB -0.621 29.690 30.300 0.017 0.000 0.854 431 R HN 0.744 nan 8.270 nan 0.000 0.436 432 N N 0.005 118.707 118.700 0.003 0.000 2.205 432 N HA -0.164 4.576 4.740 0.000 0.000 0.186 432 N C 1.139 176.647 175.510 -0.004 0.000 1.015 432 N CA 1.133 54.183 53.050 0.001 0.000 0.862 432 N CB -0.022 38.465 38.487 -0.001 0.000 0.986 432 N HN 0.445 nan 8.380 nan 0.000 0.429 433 E N -0.464 119.731 120.200 -0.008 0.000 2.481 433 E HA 0.040 4.390 4.350 0.000 0.000 0.195 433 E C 0.925 177.521 176.600 -0.006 0.000 1.047 433 E CA 0.137 56.531 56.400 -0.010 0.000 0.867 433 E CB 0.368 30.058 29.700 -0.017 0.000 0.858 433 E HN 0.465 nan 8.360 nan 0.000 0.513 434 G N 1.573 110.372 108.800 -0.002 0.000 2.168 434 G HA2 -0.209 3.751 3.960 0.000 0.000 0.197 434 G HA3 -0.209 3.751 3.960 0.000 0.000 0.197 434 G C 0.120 175.022 174.900 0.003 0.000 0.997 434 G CA -0.553 44.547 45.100 0.001 0.000 0.658 434 G HN 0.024 nan 8.290 nan 0.000 0.513 435 R N 0.743 121.245 120.500 0.003 0.000 2.594 435 R HA 0.322 4.663 4.340 0.000 0.000 0.272 435 R C -0.802 175.504 176.300 0.011 0.000 1.074 435 R CA -0.406 55.698 56.100 0.006 0.000 1.105 435 R CB 0.748 31.051 30.300 0.005 0.000 1.008 435 R HN 0.214 nan 8.270 nan 0.000 0.472 436 D N 3.411 123.819 120.400 0.014 0.000 2.380 436 D HA 0.065 4.705 4.640 0.000 0.000 0.230 436 D C 1.055 177.369 176.300 0.023 0.000 1.154 436 D CA -0.196 53.814 54.000 0.016 0.000 0.859 436 D CB 0.827 41.636 40.800 0.014 0.000 1.045 436 D HN 0.416 nan 8.370 nan 0.000 0.495 437 L N 3.067 124.306 121.223 0.026 0.000 2.275 437 L HA -0.100 4.240 4.340 0.000 0.000 0.215 437 L C 2.366 179.262 176.870 0.043 0.000 1.119 437 L CA 0.863 55.725 54.840 0.037 0.000 0.790 437 L CB -0.163 41.921 42.059 0.041 0.000 0.919 437 L HN 0.426 nan 8.230 nan 0.000 0.443 438 A N 0.004 122.844 122.820 0.033 0.000 2.015 438 A HA -0.153 4.167 4.320 0.000 0.000 0.219 438 A C 2.331 179.936 177.584 0.035 0.000 1.163 438 A CA 1.427 53.483 52.037 0.032 0.000 0.646 438 A CB -0.211 18.800 19.000 0.018 0.000 0.806 438 A HN 0.300 nan 8.150 nan 0.000 0.448 439 R N -1.071 119.448 120.500 0.032 0.000 2.191 439 R HA 0.180 4.520 4.340 0.000 0.000 0.196 439 R C 1.219 177.542 176.300 0.039 0.000 0.991 439 R CA 0.935 57.054 56.100 0.031 0.000 1.075 439 R CB 0.168 30.481 30.300 0.022 0.000 1.040 439 R HN 0.522 nan 8.270 nan 0.000 0.526 440 E N -0.439 119.785 120.200 0.040 0.000 2.465 440 E HA 0.137 4.487 4.350 0.000 0.000 0.195 440 E C 1.253 177.888 176.600 0.058 0.000 1.028 440 E CA 0.129 56.555 56.400 0.043 0.000 0.899 440 E CB 0.959 30.678 29.700 0.031 0.000 1.032 440 E HN 0.391 nan 8.360 nan 0.000 0.468 441 G N 1.385 110.228 108.800 0.070 0.000 2.446 441 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 441 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 441 G C 1.514 176.489 174.900 0.124 0.000 1.168 441 G CA 0.841 45.995 45.100 0.090 0.000 0.771 441 G HN 0.391 nan 8.290 nan 0.000 0.551 442 G N 0.799 109.694 108.800 0.157 0.000 2.469 442 G HA2 -0.223 3.738 3.960 0.000 0.000 0.219 442 G HA3 -0.223 3.738 3.960 0.000 0.000 0.219 442 G C 1.486 176.499 174.900 0.189 0.000 1.150 442 G CA 1.406 46.647 45.100 0.234 0.000 0.763 442 G HN 0.358 nan 8.290 nan 0.000 0.561 443 D N 0.118 120.587 120.400 0.115 0.000 2.144 443 D HA -0.068 4.572 4.640 0.000 0.000 0.200 443 D C 2.787 179.123 176.300 0.059 0.000 0.978 443 D CA 0.666 54.716 54.000 0.083 0.000 0.833 443 D CB -0.365 40.469 40.800 0.056 0.000 0.961 443 D HN 0.228 nan 8.370 nan 0.000 0.470 444 V N 1.628 121.570 119.914 0.047 0.000 2.295 444 V HA -0.211 3.909 4.120 0.000 0.000 0.246 444 V C 2.491 178.581 176.094 -0.007 0.000 1.049 444 V CA 0.996 63.306 62.300 0.016 0.000 1.024 444 V CB -0.222 31.610 31.823 0.014 0.000 0.648 444 V HN 0.157 nan 8.190 nan 0.000 0.447 445 I N -0.042 120.518 120.570 -0.017 0.000 2.179 445 I HA -0.190 3.980 4.170 0.000 0.000 0.242 445 I C 2.662 178.693 176.117 -0.142 0.000 1.088 445 I CA 1.629 62.842 61.300 -0.145 0.000 1.357 445 I CB -1.252 36.574 38.000 -0.291 0.000 1.051 445 I HN 0.308 nan 8.210 nan 0.000 0.409 446 R N 0.322 120.819 120.500 -0.006 0.000 2.091 446 R HA -0.141 4.199 4.340 0.000 0.000 0.238 446 R C 2.452 178.777 176.300 0.042 0.000 1.136 446 R CA 1.794 57.930 56.100 0.060 0.000 0.959 446 R CB -0.289 30.105 30.300 0.157 0.000 0.856 446 R HN 0.306 nan 8.270 nan 0.000 0.437 447 S N 0.481 116.204 115.700 0.037 0.000 2.382 447 S HA -0.120 4.350 4.470 0.000 0.000 0.228 447 S C 2.010 176.652 174.600 0.070 0.000 1.027 447 S CA 1.172 59.400 58.200 0.045 0.000 0.991 447 S CB -0.077 63.136 63.200 0.021 0.000 0.823 447 S HN 0.479 nan 8.310 nan 0.000 0.469 448 A N 0.767 123.611 122.820 0.039 0.000 1.897 448 A HA -0.102 4.218 4.320 0.000 0.000 0.215 448 A C 2.382 180.030 177.584 0.106 0.000 1.181 448 A CA 1.396 53.488 52.037 0.092 0.000 0.620 448 A CB -1.221 17.791 19.000 0.021 0.000 0.821 448 A HN 0.644 nan 8.150 nan 0.000 0.443 449 c N -0.256 118.338 118.600 -0.010 0.000 2.413 449 c HA -0.081 4.489 4.570 0.000 0.000 0.277 449 c C 2.574 176.676 174.090 0.020 0.000 1.265 449 c CA 1.133 57.440 56.329 -0.038 0.000 1.752 449 c CB -1.142 41.312 42.510 -0.093 0.000 1.998 449 c HN 0.575 nan 8.230 nan 0.000 0.489 450 K N -0.760 119.679 120.400 0.065 0.000 2.147 450 K HA -0.196 4.124 4.320 0.000 0.000 0.205 450 K C 1.847 178.519 176.600 0.121 0.000 1.049 450 K CA 1.721 58.057 56.287 0.082 0.000 0.936 450 K CB -0.186 32.369 32.500 0.092 0.000 0.722 450 K HN 0.754 nan 8.250 nan 0.000 0.446 451 W N 1.094 122.383 121.300 -0.019 0.000 2.481 451 W HA 0.050 4.710 4.660 0.000 0.000 0.293 451 W C 0.630 177.144 176.519 -0.008 0.000 1.201 451 W CA 0.547 57.885 57.345 -0.012 0.000 1.328 451 W CB 0.230 29.680 29.460 -0.017 0.000 1.112 451 W HN -0.255 nan 8.180 nan 0.000 0.546 452 S N 0.845 116.437 115.700 -0.179 0.000 2.438 452 S HA 0.304 4.774 4.470 0.000 0.000 0.316 452 S C -1.595 172.886 174.600 -0.198 0.000 1.084 452 S CA -1.568 56.401 58.200 -0.384 0.000 1.107 452 S CB 1.317 64.404 63.200 -0.189 0.000 0.981 452 S HN -0.152 nan 8.310 nan 0.000 0.466 453 P HA -0.072 nan 4.420 nan 0.000 0.215 453 P C 0.953 178.171 177.300 -0.137 0.000 1.153 453 P CA 1.069 64.158 63.100 -0.018 0.000 0.853 453 P CB 0.188 31.978 31.700 0.151 0.000 0.788 454 E N -0.587 119.548 120.200 -0.109 0.000 2.058 454 E HA -0.177 4.173 4.350 0.000 0.000 0.194 454 E C 1.874 178.351 176.600 -0.205 0.000 0.997 454 E CA 0.912 57.170 56.400 -0.236 0.000 0.801 454 E CB -1.341 28.289 29.700 -0.116 0.000 0.746 454 E HN 0.093 nan 8.360 nan 0.000 0.450 455 L N 0.475 121.609 121.223 -0.149 0.000 2.046 455 L HA -0.077 4.263 4.340 0.000 0.000 0.208 455 L C 2.046 178.804 176.870 -0.186 0.000 1.077 455 L CA 2.063 56.822 54.840 -0.135 0.000 0.747 455 L CB -0.973 41.028 42.059 -0.096 0.000 0.896 455 L HN 0.125 nan 8.230 nan 0.000 0.432 456 A N -0.364 122.347 122.820 -0.181 0.000 1.883 456 A HA -0.196 4.124 4.320 0.000 0.000 0.217 456 A C 2.478 179.913 177.584 -0.248 0.000 1.186 456 A CA 2.150 54.088 52.037 -0.164 0.000 0.624 456 A CB -1.268 17.670 19.000 -0.102 0.000 0.822 456 A HN 0.588 nan 8.150 nan 0.000 0.444 457 A N -0.344 122.218 122.820 -0.429 0.000 1.908 457 A HA 0.124 4.444 4.320 0.000 0.000 0.218 457 A C 2.502 179.677 177.584 -0.682 0.000 1.181 457 A CA 2.281 53.926 52.037 -0.653 0.000 0.627 457 A CB -0.976 17.251 19.000 -1.289 0.000 0.818 457 A HN 1.084 nan 8.150 nan 0.000 0.445 458 A N -0.993 121.501 122.820 -0.543 0.000 1.873 458 A HA -0.126 4.194 4.320 0.000 0.000 0.215 458 A C 2.302 179.777 177.584 -0.182 0.000 1.186 458 A CA 1.523 53.319 52.037 -0.402 0.000 0.616 458 A CB -1.333 17.698 19.000 0.052 0.000 0.823 458 A HN 0.600 nan 8.150 nan 0.000 0.442 459 c N -0.602 117.913 118.600 -0.141 0.000 2.401 459 c HA -0.140 4.430 4.570 0.000 0.000 0.276 459 c C 2.681 176.927 174.090 0.260 0.000 1.233 459 c CA 1.322 57.671 56.329 0.033 0.000 1.753 459 c CB -1.178 41.255 42.510 -0.127 0.000 2.029 459 c HN 0.634 nan 8.230 nan 0.000 0.478 460 E N 0.298 120.487 120.200 -0.018 0.000 2.072 460 E HA -0.144 4.206 4.350 0.000 0.000 0.191 460 E C 2.226 178.728 176.600 -0.164 0.000 0.985 460 E CA 1.212 57.575 56.400 -0.063 0.000 0.801 460 E CB -0.073 29.546 29.700 -0.135 0.000 0.750 460 E HN 0.502 nan 8.360 nan 0.000 0.452 461 V N -0.071 119.609 119.914 -0.389 0.000 2.427 461 V HA -0.178 3.942 4.120 0.000 0.000 0.248 461 V C 1.457 177.260 176.094 -0.486 0.000 1.051 461 V CA 1.143 63.084 62.300 -0.598 0.000 1.048 461 V CB -0.264 30.888 31.823 -1.118 0.000 0.666 461 V HN 0.392 nan 8.190 nan 0.000 0.456 462 W N -0.407 120.823 121.300 -0.116 0.000 2.991 462 W HA 0.334 4.994 4.660 0.000 0.000 0.391 462 W C 1.857 178.227 176.519 -0.248 0.000 1.054 462 W CA -0.917 56.263 57.345 -0.275 0.000 1.856 462 W CB -0.298 28.788 29.460 -0.623 0.000 1.132 462 W HN 0.255 nan 8.180 nan 0.000 0.601 463 K N 1.208 121.623 120.400 0.024 0.000 2.089 463 K HA -0.211 4.109 4.320 0.000 0.000 0.210 463 K C 1.266 177.645 176.600 -0.368 0.000 1.048 463 K CA 1.665 57.767 56.287 -0.309 0.000 0.926 463 K CB 0.275 32.659 32.500 -0.194 0.000 0.714 463 K HN -0.111 nan 8.250 nan 0.000 0.448 464 E N 0.315 120.401 120.200 -0.189 0.000 2.489 464 E HA 0.018 4.368 4.350 0.000 0.000 0.193 464 E C 0.005 176.534 176.600 -0.117 0.000 1.057 464 E CA 0.167 56.470 56.400 -0.162 0.000 0.866 464 E CB 0.314 29.943 29.700 -0.118 0.000 0.916 464 E HN 0.249 nan 8.360 nan 0.000 0.500 465 I N 1.807 122.341 120.570 -0.060 0.000 2.312 465 I HA 0.221 4.391 4.170 0.000 0.000 0.291 465 I C 0.310 176.432 176.117 0.008 0.000 1.031 465 I CA -0.107 61.175 61.300 -0.030 0.000 1.293 465 I CB 0.292 38.340 38.000 0.080 0.000 1.403 465 I HN -0.277 nan 8.210 nan 0.000 0.484 466 K N 5.352 125.616 120.400 -0.226 0.000 2.477 466 K HA 0.607 4.927 4.320 0.000 0.000 0.255 466 K C -1.485 174.868 176.600 -0.413 0.000 0.952 466 K CA -0.551 55.653 56.287 -0.138 0.000 0.826 466 K CB 2.610 35.069 32.500 -0.069 0.000 1.331 466 K HN 0.174 nan 8.250 nan 0.000 0.437 467 F N 1.658 121.701 119.950 0.155 0.000 2.434 467 F HA 0.316 4.843 4.527 0.000 0.000 0.367 467 F C -0.460 175.404 175.800 0.107 0.000 1.093 467 F CA -0.527 57.581 58.000 0.180 0.000 1.085 467 F CB 1.487 40.626 39.000 0.231 0.000 1.322 467 F HN 0.281 nan 8.300 nan 0.000 0.452 468 E N 3.626 123.805 120.200 -0.035 0.000 2.220 468 E HA 0.564 4.914 4.350 0.000 0.000 0.256 468 E C -1.311 175.067 176.600 -0.371 0.000 0.881 468 E CA -0.461 55.883 56.400 -0.093 0.000 0.766 468 E CB 1.779 31.414 29.700 -0.108 0.000 1.187 468 E HN 0.316 nan 8.360 nan 0.000 0.419 469 F N 0.433 120.432 119.950 0.080 0.000 2.626 469 F HA 0.199 4.726 4.527 0.000 0.000 0.311 469 F C 0.029 175.860 175.800 0.051 0.000 1.088 469 F CA -1.189 56.850 58.000 0.065 0.000 0.949 469 F CB 1.463 40.508 39.000 0.074 0.000 1.322 469 F HN 0.247 nan 8.300 nan 0.000 0.461 470 D N 1.038 121.584 120.400 0.243 0.000 2.487 470 D HA 0.095 4.735 4.640 0.000 0.000 0.243 470 D C -0.380 176.005 176.300 0.141 0.000 1.154 470 D CA 0.547 54.637 54.000 0.150 0.000 0.876 470 D CB 0.715 41.586 40.800 0.119 0.000 1.161 470 D HN 0.407 nan 8.370 nan 0.000 0.478 471 T N 5.932 120.552 114.554 0.109 0.000 2.814 471 T HA 0.078 4.428 4.350 0.000 0.000 0.297 471 T C 1.487 176.235 174.700 0.080 0.000 0.956 471 T CA -0.713 61.444 62.100 0.095 0.000 1.123 471 T CB 0.683 69.604 68.868 0.088 0.000 0.902 471 T HN 0.300 nan 8.240 nan 0.000 0.528 472 I N 1.868 122.480 120.570 0.070 0.000 2.296 472 I HA 0.010 4.180 4.170 0.000 0.000 0.242 472 I C 1.451 177.615 176.117 0.078 0.000 1.087 472 I CA 0.924 62.261 61.300 0.062 0.000 1.393 472 I CB -0.709 37.316 38.000 0.040 0.000 1.093 472 I HN 0.573 nan 8.210 nan 0.000 0.421 473 D N 2.696 123.151 120.400 0.091 0.000 2.608 473 D HA 0.068 4.708 4.640 0.000 0.000 0.224 473 D C 0.087 176.478 176.300 0.152 0.000 1.123 473 D CA 0.157 54.236 54.000 0.132 0.000 1.030 473 D CB -0.226 40.656 40.800 0.137 0.000 1.093 473 D HN 0.065 nan 8.370 nan 0.000 0.497 474 K N 1.602 122.076 120.400 0.122 0.000 2.118 474 K HA 0.349 4.670 4.320 0.000 0.000 0.264 474 K C 0.599 177.266 176.600 0.111 0.000 1.000 474 K CA -0.845 55.505 56.287 0.104 0.000 0.929 474 K CB 1.448 33.993 32.500 0.075 0.000 1.021 474 K HN 0.271 nan 8.250 nan 0.000 0.463 475 L N 0.000 121.275 121.223 0.087 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.882 54.840 0.070 0.000 0.813 475 L CB 0.000 42.077 42.059 0.031 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502