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 2v6a_1_D DATA FIRST_RESID 10 DATA SEQUENCE GAGFKAGVKD YRLTYYTPDY VVRDTDILAA FRMTPQPGVP PEECGAAVAA DATA SEQUENCE ESSTGTWTTV WTDGLTSLDR YKGRCYDIEP VPGEDNQYIA YVAYXIDLFE DATA SEQUENCE EGSVTNMFTS IVGNVFGFKA LRALRLEDLR IPPAYVKTFV GXPHGIQVER DATA SEQUENCE DKLNKYGRGL LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TXDDENVNSQ DATA SEQUENCE PFMRWRDRFL FVAEAIYKAQ AETGEVKGHY LNATAGTCEE MMKRAVXAKE DATA SEQUENCE LGVPIIMHDY LTGGFTANTS LAIYCRDNGL LLHIHRAMHA VIDRQRNHGI DATA SEQUENCE HFRVLAKALR MSGGDHLHSG TAVGKLEGER EVTLSFVDLM RDDYVEKDRS DATA SEQUENCE RGIYFTQDWX SMPGVMPVAS GGIHVWHMPA LVEIFGDDAC LQFGGGTLGH DATA SEQUENCE PWGNAPGAAA NRVALEACTQ ARNEGRDLAR EGGDVIRSAc KWSPELAAAc DATA SEQUENCE EVWKEIKFEF DTIDKL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.910 174.900 0.017 0.000 0.946 10 G CA 0.000 45.107 45.100 0.011 0.000 0.502 11 A N -0.477 122.354 122.820 0.018 0.000 2.545 11 A HA 0.586 4.906 4.320 0.000 0.000 0.253 11 A C 1.028 178.641 177.584 0.048 0.000 1.074 11 A CA 1.219 53.271 52.037 0.026 0.000 0.760 11 A CB -0.282 18.731 19.000 0.022 0.000 1.005 11 A HN 1.928 nan 8.150 nan 0.000 0.506 12 G N 0.591 109.424 108.800 0.055 0.000 2.705 12 G HA2 0.518 4.478 3.960 0.000 0.000 0.299 12 G HA3 0.518 4.478 3.960 0.000 0.000 0.299 12 G C -0.551 174.443 174.900 0.158 0.000 1.315 12 G CA -0.727 44.431 45.100 0.096 0.000 1.045 12 G HN 0.740 nan 8.290 nan 0.000 0.517 13 F N 0.747 120.720 119.950 0.039 0.000 2.472 13 F HA 0.501 5.028 4.527 0.000 0.000 0.364 13 F C 0.393 176.210 175.800 0.028 0.000 1.090 13 F CA -0.911 57.122 58.000 0.056 0.000 1.188 13 F CB 0.850 39.912 39.000 0.104 0.000 1.105 13 F HN 0.211 nan 8.300 nan 0.000 0.536 14 K N 6.216 126.395 120.400 -0.369 0.000 2.449 14 K HA 0.675 4.995 4.320 0.000 0.000 0.257 14 K C -0.675 175.526 176.600 -0.664 0.000 0.989 14 K CA -0.749 55.230 56.287 -0.513 0.000 0.916 14 K CB 0.954 33.326 32.500 -0.212 0.000 1.136 14 K HN 0.805 nan 8.250 nan 0.000 0.439 15 A N 2.869 125.124 122.820 -0.942 0.000 2.483 15 A HA 0.569 4.889 4.320 0.000 0.000 0.238 15 A C 0.527 177.978 177.584 -0.221 0.000 1.070 15 A CA 0.933 52.666 52.037 -0.507 0.000 0.770 15 A CB -0.061 18.734 19.000 -0.342 0.000 1.008 15 A HN 1.042 nan 8.150 nan 0.000 0.497 16 G N -0.776 107.948 108.800 -0.127 0.000 2.381 16 G HA2 0.313 4.273 3.960 0.000 0.000 0.672 16 G HA3 0.313 4.273 3.960 0.000 0.000 0.672 16 G C -0.911 173.925 174.900 -0.107 0.000 1.324 16 G CA -0.455 44.587 45.100 -0.097 0.000 0.975 16 G HN 1.434 nan 8.290 nan 0.000 0.593 17 V N 1.613 121.489 119.914 -0.062 0.000 2.498 17 V HA 0.616 4.736 4.120 0.000 0.000 0.279 17 V C 0.737 176.798 176.094 -0.055 0.000 1.048 17 V CA 0.643 62.910 62.300 -0.055 0.000 0.967 17 V CB 1.085 32.941 31.823 0.056 0.000 0.988 17 V HN 1.046 nan 8.190 nan 0.000 0.473 18 K N 2.143 122.490 120.400 -0.088 0.000 2.433 18 K HA 0.614 4.934 4.320 0.000 0.000 0.252 18 K C -1.313 175.225 176.600 -0.102 0.000 1.015 18 K CA -1.083 55.164 56.287 -0.067 0.000 0.860 18 K CB 1.657 34.129 32.500 -0.047 0.000 1.359 18 K HN 0.329 nan 8.250 nan 0.000 0.452 19 D N 1.044 121.418 120.400 -0.045 0.000 2.455 19 D HA 0.019 4.659 4.640 0.000 0.000 0.241 19 D C 0.581 176.896 176.300 0.026 0.000 1.138 19 D CA 0.208 54.200 54.000 -0.014 0.000 0.877 19 D CB 0.214 41.035 40.800 0.035 0.000 1.187 19 D HN 0.451 nan 8.370 nan 0.000 0.451 20 Y N 1.381 121.737 120.300 0.094 0.000 2.256 20 Y HA -0.222 4.328 4.550 0.000 0.000 0.288 20 Y C 2.422 178.443 175.900 0.202 0.000 1.155 20 Y CA 1.265 59.463 58.100 0.163 0.000 1.203 20 Y CB -0.257 38.237 38.460 0.057 0.000 0.980 20 Y HN 0.464 nan 8.280 nan 0.000 0.530 21 R N 0.493 121.154 120.500 0.269 0.000 2.193 21 R HA -0.128 4.212 4.340 0.000 0.000 0.229 21 R C 1.624 178.039 176.300 0.192 0.000 1.110 21 R CA 1.460 57.695 56.100 0.225 0.000 0.988 21 R CB -0.997 29.374 30.300 0.118 0.000 0.871 21 R HN 0.366 nan 8.270 nan 0.000 0.458 22 L N 0.724 122.025 121.223 0.131 0.000 2.191 22 L HA -0.078 4.262 4.340 0.000 0.000 0.212 22 L C 1.503 178.380 176.870 0.011 0.000 1.103 22 L CA 1.505 56.384 54.840 0.065 0.000 0.769 22 L CB -0.177 41.904 42.059 0.036 0.000 0.908 22 L HN 0.315 nan 8.230 nan 0.000 0.438 23 T N -3.199 111.349 114.554 -0.009 0.000 2.987 23 T HA 0.055 4.405 4.350 0.000 0.000 0.248 23 T C 0.948 175.412 174.700 -0.393 0.000 0.997 23 T CA 0.250 62.188 62.100 -0.270 0.000 1.013 23 T CB 0.179 68.757 68.868 -0.484 0.000 1.077 23 T HN 0.121 nan 8.240 nan 0.000 0.483 24 Y N -0.339 120.003 120.300 0.069 0.000 2.481 24 Y HA 0.424 4.974 4.550 0.000 0.000 0.247 24 Y C -0.056 175.892 175.900 0.081 0.000 1.151 24 Y CA -1.210 56.914 58.100 0.040 0.000 1.238 24 Y CB 0.503 38.985 38.460 0.037 0.000 1.179 24 Y HN 0.167 nan 8.280 nan 0.000 0.524 25 Y N 2.168 122.515 120.300 0.078 0.000 2.369 25 Y HA 0.446 4.996 4.550 0.000 0.000 0.337 25 Y C -0.051 175.865 175.900 0.028 0.000 0.961 25 Y CA -1.495 56.631 58.100 0.043 0.000 1.186 25 Y CB 0.776 39.255 38.460 0.033 0.000 1.139 25 Y HN 0.033 nan 8.280 nan 0.000 0.494 26 T N 5.583 119.935 114.554 -0.337 0.000 3.317 26 T HA 0.283 4.633 4.350 0.000 0.000 0.361 26 T C -2.430 172.121 174.700 -0.248 0.000 1.499 26 T CA -1.739 60.199 62.100 -0.269 0.000 1.529 26 T CB 1.103 69.892 68.868 -0.130 0.000 0.997 26 T HN 0.471 nan 8.240 nan 0.000 0.624 27 P HA 0.086 nan 4.420 nan 0.000 0.233 27 P C 0.193 177.461 177.300 -0.055 0.000 1.167 27 P CA 0.626 63.559 63.100 -0.278 0.000 0.770 27 P CB 0.264 31.733 31.700 -0.386 0.000 0.837 28 D N -1.809 118.566 120.400 -0.043 0.000 2.349 28 D HA 0.004 4.644 4.640 0.000 0.000 0.214 28 D C 0.381 176.703 176.300 0.038 0.000 1.063 28 D CA -0.299 53.701 54.000 -0.001 0.000 0.847 28 D CB -0.515 40.273 40.800 -0.019 0.000 0.933 28 D HN 0.185 nan 8.370 nan 0.000 0.513 29 Y N 1.857 122.122 120.300 -0.058 0.000 2.526 29 Y HA 0.108 4.658 4.550 0.000 0.000 0.330 29 Y C -0.128 175.710 175.900 -0.103 0.000 1.156 29 Y CA -0.192 57.862 58.100 -0.075 0.000 1.419 29 Y CB 0.573 38.991 38.460 -0.070 0.000 1.250 29 Y HN -0.331 nan 8.280 nan 0.000 0.540 30 V N 8.551 128.054 119.914 -0.685 0.000 2.364 30 V HA 0.200 4.320 4.120 0.000 0.000 0.272 30 V C -0.196 175.266 176.094 -1.053 0.000 1.036 30 V CA -0.807 61.114 62.300 -0.631 0.000 0.880 30 V CB 0.665 32.263 31.823 -0.376 0.000 0.991 30 V HN 0.739 nan 8.190 nan 0.000 0.460 31 V N 4.156 123.600 119.914 -0.783 0.000 2.763 31 V HA 0.367 4.487 4.120 0.000 0.000 0.306 31 V C 0.462 176.323 176.094 -0.388 0.000 1.059 31 V CA -0.468 61.461 62.300 -0.617 0.000 1.138 31 V CB 0.086 31.620 31.823 -0.482 0.000 0.940 31 V HN 0.842 nan 8.190 nan 0.000 0.489 32 R N 2.715 123.076 120.500 -0.232 0.000 2.500 32 R HA 0.331 4.671 4.340 0.000 0.000 0.277 32 R C 0.415 176.660 176.300 -0.091 0.000 1.026 32 R CA -0.535 55.486 56.100 -0.132 0.000 1.058 32 R CB 0.722 30.990 30.300 -0.054 0.000 1.078 32 R HN 0.774 nan 8.270 nan 0.000 0.509 33 D N 0.570 120.929 120.400 -0.069 0.000 2.350 33 D HA -0.101 4.539 4.640 0.000 0.000 0.216 33 D C 1.394 177.674 176.300 -0.034 0.000 0.968 33 D CA 1.473 55.443 54.000 -0.050 0.000 0.894 33 D CB 0.125 40.905 40.800 -0.033 0.000 0.909 33 D HN 0.634 nan 8.370 nan 0.000 0.520 34 T N -2.380 112.163 114.554 -0.018 0.000 3.060 34 T HA 0.024 4.374 4.350 0.000 0.000 0.249 34 T C 0.521 175.225 174.700 0.006 0.000 1.079 34 T CA -0.485 61.618 62.100 0.005 0.000 1.013 34 T CB 0.353 69.238 68.868 0.028 0.000 0.975 34 T HN -0.237 nan 8.240 nan 0.000 0.518 35 D N 1.757 122.156 120.400 -0.001 0.000 2.414 35 D HA 0.321 4.961 4.640 0.000 0.000 0.242 35 D C -0.140 176.142 176.300 -0.028 0.000 1.129 35 D CA -0.399 53.618 54.000 0.029 0.000 0.885 35 D CB 0.663 41.486 40.800 0.037 0.000 1.198 35 D HN 0.189 nan 8.370 nan 0.000 0.437 36 I N 2.097 122.673 120.570 0.010 0.000 2.441 36 I HA 0.134 4.304 4.170 0.000 0.000 0.287 36 I C 0.112 176.255 176.117 0.043 0.000 1.049 36 I CA -0.092 61.152 61.300 -0.095 0.000 1.381 36 I CB 0.484 38.286 38.000 -0.330 0.000 1.409 36 I HN 0.059 nan 8.210 nan 0.000 0.523 37 L N 6.035 127.152 121.223 -0.176 0.000 2.334 37 L HA 0.875 5.215 4.340 0.000 0.000 0.276 37 L C -0.120 176.626 176.870 -0.207 0.000 1.014 37 L CA -0.802 53.921 54.840 -0.196 0.000 0.815 37 L CB 1.622 43.328 42.059 -0.589 0.000 1.268 37 L HN 0.663 nan 8.230 nan 0.000 0.428 38 A N 2.047 124.949 122.820 0.136 0.000 2.355 38 A HA 0.883 5.203 4.320 0.000 0.000 0.317 38 A C -0.683 176.989 177.584 0.146 0.000 1.094 38 A CA -0.538 51.539 52.037 0.066 0.000 0.764 38 A CB 1.712 20.725 19.000 0.022 0.000 1.230 38 A HN 0.753 nan 8.150 nan 0.000 0.448 39 A N 1.802 124.581 122.820 -0.069 0.000 2.273 39 A HA 0.738 5.058 4.320 0.000 0.000 0.315 39 A C -1.160 176.065 177.584 -0.599 0.000 1.256 39 A CA -0.280 51.484 52.037 -0.456 0.000 0.851 39 A CB -0.059 18.454 19.000 -0.812 0.000 1.172 39 A HN 0.628 nan 8.150 nan 0.000 0.508 40 F N 1.343 121.087 119.950 -0.344 0.000 2.436 40 F HA 0.497 5.024 4.527 0.000 0.000 0.340 40 F C 0.885 176.532 175.800 -0.255 0.000 1.113 40 F CA -0.371 57.471 58.000 -0.263 0.000 1.022 40 F CB 1.797 40.657 39.000 -0.234 0.000 1.128 40 F HN 0.615 nan 8.300 nan 0.000 0.466 41 R N 5.998 126.492 120.500 -0.011 0.000 2.205 41 R HA 0.472 4.812 4.340 0.000 0.000 0.342 41 R C -0.892 175.424 176.300 0.026 0.000 1.058 41 R CA -0.401 55.700 56.100 0.001 0.000 0.904 41 R CB 0.379 30.683 30.300 0.007 0.000 1.089 41 R HN 0.844 nan 8.270 nan 0.000 0.471 42 M N 1.810 121.431 119.600 0.036 0.000 2.436 42 M HA 0.441 4.921 4.480 0.000 0.000 0.331 42 M C -1.141 175.210 176.300 0.085 0.000 1.135 42 M CA -0.499 54.807 55.300 0.010 0.000 0.987 42 M CB 2.418 34.975 32.600 -0.072 0.000 1.687 42 M HN 0.181 nan 8.290 nan 0.000 0.445 43 T N 3.165 117.756 114.554 0.062 0.000 2.963 43 T HA 0.477 4.827 4.350 0.000 0.000 0.343 43 T C -2.643 172.098 174.700 0.068 0.000 1.146 43 T CA -1.148 61.004 62.100 0.087 0.000 1.016 43 T CB 0.646 69.558 68.868 0.072 0.000 1.046 43 T HN 0.480 nan 8.240 nan 0.000 0.496 44 P HA 0.150 nan 4.420 nan 0.000 0.272 44 P C 0.133 177.459 177.300 0.044 0.000 1.223 44 P CA -0.603 62.518 63.100 0.035 0.000 0.784 44 P CB 0.568 32.275 31.700 0.013 0.000 0.923 45 Q N 1.991 121.808 119.800 0.030 0.000 2.421 45 Q HA 0.137 4.477 4.340 0.000 0.000 0.255 45 Q C -1.988 174.030 176.000 0.030 0.000 1.013 45 Q CA -1.286 54.536 55.803 0.031 0.000 0.895 45 Q CB -0.776 27.979 28.738 0.028 0.000 1.271 45 Q HN 0.325 nan 8.270 nan 0.000 0.460 46 P HA -0.057 nan 4.420 nan 0.000 0.262 46 P C 0.541 177.853 177.300 0.020 0.000 1.182 46 P CA 1.228 64.344 63.100 0.027 0.000 0.761 46 P CB 0.231 31.944 31.700 0.022 0.000 0.795 47 G N 1.298 110.109 108.800 0.018 0.000 2.199 47 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 47 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 47 G C -0.037 174.865 174.900 0.005 0.000 0.982 47 G CA -0.055 45.052 45.100 0.012 0.000 0.632 47 G HN 0.529 nan 8.290 nan 0.000 0.529 48 V N 2.419 122.333 119.914 0.001 0.000 2.350 48 V HA 0.474 4.594 4.120 0.000 0.000 0.276 48 V C -1.601 174.460 176.094 -0.055 0.000 1.028 48 V CA -1.696 60.594 62.300 -0.016 0.000 0.860 48 V CB 1.337 33.155 31.823 -0.009 0.000 0.990 48 V HN 0.138 nan 8.190 nan 0.000 0.453 49 P HA 0.173 nan 4.420 nan 0.000 0.269 49 P C -1.889 175.263 177.300 -0.246 0.000 1.209 49 P CA -1.420 61.596 63.100 -0.139 0.000 0.776 49 P CB 0.260 31.887 31.700 -0.121 0.000 0.876 50 P HA -0.209 nan 4.420 nan 0.000 0.218 50 P C 1.230 178.239 177.300 -0.485 0.000 1.148 50 P CA 1.569 64.295 63.100 -0.622 0.000 0.822 50 P CB -0.050 30.914 31.700 -1.226 0.000 0.784 51 E N 0.939 120.843 120.200 -0.493 0.000 2.110 51 E HA -0.230 4.120 4.350 0.000 0.000 0.193 51 E C 1.923 178.274 176.600 -0.416 0.000 0.988 51 E CA 1.346 57.338 56.400 -0.679 0.000 0.804 51 E CB -0.775 28.421 29.700 -0.840 0.000 0.745 51 E HN 0.199 nan 8.360 nan 0.000 0.458 52 E N 0.937 120.987 120.200 -0.249 0.000 2.072 52 E HA -0.062 4.288 4.350 0.000 0.000 0.190 52 E C 2.060 178.585 176.600 -0.125 0.000 0.982 52 E CA 1.338 57.677 56.400 -0.103 0.000 0.803 52 E CB -0.484 29.195 29.700 -0.035 0.000 0.755 52 E HN 0.318 nan 8.360 nan 0.000 0.453 53 C N -0.121 119.067 119.300 -0.187 0.000 2.432 53 C HA -0.003 4.457 4.460 0.000 0.000 0.277 53 C C 2.649 177.463 174.990 -0.292 0.000 1.249 53 C CA 1.148 60.033 59.018 -0.223 0.000 1.725 53 C CB -1.359 26.256 27.740 -0.208 0.000 2.028 53 C HN 0.688 nan 8.230 nan 0.000 0.477 54 G N 0.217 108.853 108.800 -0.273 0.000 2.440 54 G HA2 -0.078 3.882 3.960 0.000 0.000 0.218 54 G HA3 -0.078 3.882 3.960 0.000 0.000 0.218 54 G C 1.864 176.636 174.900 -0.213 0.000 1.154 54 G CA 1.108 46.064 45.100 -0.240 0.000 0.767 54 G HN 0.632 nan 8.290 nan 0.000 0.552 55 A N 1.114 123.846 122.820 -0.147 0.000 1.933 55 A HA 0.298 4.618 4.320 0.000 0.000 0.218 55 A C 2.816 180.210 177.584 -0.317 0.000 1.175 55 A CA 2.165 54.173 52.037 -0.049 0.000 0.628 55 A CB -0.747 18.332 19.000 0.131 0.000 0.814 55 A HN 0.766 nan 8.150 nan 0.000 0.444 56 A N -0.491 122.014 122.820 -0.526 0.000 1.902 56 A HA -0.013 4.307 4.320 0.000 0.000 0.217 56 A C 2.239 179.235 177.584 -0.979 0.000 1.181 56 A CA 1.820 53.175 52.037 -1.136 0.000 0.623 56 A CB -0.975 17.494 19.000 -0.884 0.000 0.818 56 A HN 0.379 nan 8.150 nan 0.000 0.443 57 V N -0.080 119.398 119.914 -0.726 0.000 2.295 57 V HA -0.274 3.846 4.120 0.000 0.000 0.246 57 V C 3.087 178.857 176.094 -0.540 0.000 1.049 57 V CA 2.044 63.911 62.300 -0.722 0.000 1.024 57 V CB -1.333 30.000 31.823 -0.817 0.000 0.648 57 V HN 0.630 nan 8.190 nan 0.000 0.447 58 A N -0.038 122.537 122.820 -0.409 0.000 1.883 58 A HA -0.194 4.126 4.320 0.000 0.000 0.217 58 A C 2.423 179.792 177.584 -0.358 0.000 1.186 58 A CA 2.481 54.358 52.037 -0.267 0.000 0.624 58 A CB -0.888 18.033 19.000 -0.132 0.000 0.822 58 A HN 0.598 nan 8.150 nan 0.000 0.444 59 A N -0.692 121.698 122.820 -0.717 0.000 1.858 59 A HA -0.125 4.195 4.320 0.000 0.000 0.216 59 A C 1.874 179.118 177.584 -0.565 0.000 1.190 59 A CA 1.546 52.889 52.037 -1.158 0.000 0.617 59 A CB -0.394 17.786 19.000 -1.367 0.000 0.827 59 A HN 0.482 nan 8.150 nan 0.000 0.443 60 E N 0.311 120.189 120.200 -0.537 0.000 2.502 60 E HA -0.024 4.326 4.350 0.000 0.000 0.194 60 E C 1.349 177.850 176.600 -0.165 0.000 1.062 60 E CA 0.846 57.057 56.400 -0.314 0.000 0.867 60 E CB -0.025 29.377 29.700 -0.497 0.000 0.888 60 E HN 0.710 nan 8.360 nan 0.000 0.510 61 S N -0.893 114.723 115.700 -0.140 0.000 2.554 61 S HA 0.130 4.600 4.470 0.000 0.000 0.226 61 S C 1.369 176.031 174.600 0.103 0.000 0.980 61 S CA 0.247 58.463 58.200 0.026 0.000 0.939 61 S CB 0.326 63.603 63.200 0.127 0.000 0.832 61 S HN 0.139 nan 8.310 nan 0.000 0.486 62 S N 1.477 117.205 115.700 0.045 0.000 4.238 62 S HA 0.177 4.647 4.470 0.000 0.000 0.167 62 S C 1.325 175.940 174.600 0.025 0.000 0.921 62 S CA 0.596 58.844 58.200 0.079 0.000 1.128 62 S CB -0.207 63.103 63.200 0.184 0.000 1.636 62 S HN 0.531 nan 8.310 nan 0.000 0.753 63 T N -1.031 113.554 114.554 0.052 0.000 2.986 63 T HA 0.492 4.842 4.350 0.000 0.000 0.264 63 T C 0.736 175.484 174.700 0.080 0.000 0.964 63 T CA 0.363 62.510 62.100 0.078 0.000 0.895 63 T CB 0.240 69.211 68.868 0.172 0.000 1.163 63 T HN 0.742 nan 8.240 nan 0.000 0.517 64 G N 0.213 109.018 108.800 0.009 0.000 2.434 64 G HA2 0.576 4.536 3.960 0.000 0.000 0.330 64 G HA3 0.576 4.536 3.960 0.000 0.000 0.330 64 G C -0.867 174.086 174.900 0.087 0.000 1.155 64 G CA -0.308 44.824 45.100 0.052 0.000 0.917 64 G HN 0.244 nan 8.290 nan 0.000 0.493 65 T N -0.831 113.807 114.554 0.140 0.000 2.633 65 T HA 0.432 4.782 4.350 0.000 0.000 0.262 65 T C 0.658 175.496 174.700 0.230 0.000 0.920 65 T CA -0.484 61.747 62.100 0.218 0.000 1.062 65 T CB 0.746 69.699 68.868 0.141 0.000 1.390 65 T HN 0.669 nan 8.240 nan 0.000 0.549 66 W N 0.624 122.018 121.300 0.157 0.000 2.905 66 W HA 0.318 4.978 4.660 0.000 0.000 0.251 66 W C 0.286 176.777 176.519 -0.046 0.000 1.305 66 W CA 0.256 57.647 57.345 0.077 0.000 1.465 66 W CB -0.986 28.545 29.460 0.118 0.000 1.122 66 W HN 0.502 nan 8.180 nan 0.000 0.659 67 T N 0.976 115.081 114.554 -0.747 0.000 2.896 67 T HA 0.332 4.682 4.350 0.000 0.000 0.297 67 T C -0.482 173.995 174.700 -0.371 0.000 1.108 67 T CA -0.305 61.377 62.100 -0.697 0.000 1.004 67 T CB 1.874 69.956 68.868 -1.311 0.000 1.159 67 T HN -0.223 nan 8.240 nan 0.000 0.499 68 T N 2.648 117.094 114.554 -0.180 0.000 2.870 68 T HA 0.448 4.798 4.350 0.000 0.000 0.300 68 T C 0.238 175.001 174.700 0.106 0.000 0.989 68 T CA -0.381 61.717 62.100 -0.003 0.000 1.139 68 T CB 0.171 69.079 68.868 0.065 0.000 0.920 68 T HN 0.651 nan 8.240 nan 0.000 0.537 69 V N 3.002 122.935 119.914 0.031 0.000 2.581 69 V HA 0.489 4.609 4.120 0.000 0.000 0.303 69 V C 1.148 177.095 176.094 -0.245 0.000 1.041 69 V CA -1.151 61.085 62.300 -0.106 0.000 0.907 69 V CB 1.318 32.996 31.823 -0.242 0.000 0.994 69 V HN 1.045 nan 8.190 nan 0.000 0.442 70 W N 2.447 123.324 121.300 -0.704 0.000 2.467 70 W HA -0.078 4.582 4.660 0.000 0.000 0.275 70 W C 1.437 177.726 176.519 -0.382 0.000 1.239 70 W CA 1.355 58.127 57.345 -0.956 0.000 1.266 70 W CB -1.653 26.899 29.460 -1.514 0.000 1.112 70 W HN 0.752 nan 8.180 nan 0.000 0.576 71 T N -1.012 112.889 114.554 -1.088 0.000 2.962 71 T HA -0.204 4.146 4.350 0.000 0.000 0.270 71 T C 1.125 175.597 174.700 -0.380 0.000 1.088 71 T CA 1.528 63.048 62.100 -0.967 0.000 1.127 71 T CB -0.612 67.602 68.868 -1.089 0.000 0.883 71 T HN -0.099 nan 8.240 nan 0.000 0.493 72 D N 2.147 122.400 120.400 -0.246 0.000 2.172 72 D HA -0.075 4.565 4.640 0.000 0.000 0.196 72 D C 2.324 178.602 176.300 -0.035 0.000 0.999 72 D CA 1.521 55.464 54.000 -0.095 0.000 0.856 72 D CB -0.941 39.839 40.800 -0.033 0.000 0.934 72 D HN 0.606 nan 8.370 nan 0.000 0.453 73 G N -0.012 108.786 108.800 -0.003 0.000 2.509 73 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 73 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 73 G C 1.605 176.533 174.900 0.047 0.000 1.124 73 G CA 0.073 45.203 45.100 0.051 0.000 0.776 73 G HN 0.285 nan 8.290 nan 0.000 0.547 74 L N -0.306 120.929 121.223 0.020 0.000 2.418 74 L HA 0.169 4.509 4.340 0.000 0.000 0.218 74 L C 1.746 178.628 176.870 0.020 0.000 1.125 74 L CA 0.424 55.279 54.840 0.026 0.000 0.835 74 L CB 0.012 42.073 42.059 0.003 0.000 0.953 74 L HN 0.203 nan 8.230 nan 0.000 0.454 75 T N -2.358 112.208 114.554 0.019 0.000 2.718 75 T HA 0.297 4.647 4.350 0.000 0.000 0.267 75 T C -0.362 174.391 174.700 0.089 0.000 0.957 75 T CA -0.466 61.677 62.100 0.071 0.000 1.025 75 T CB 1.887 70.793 68.868 0.064 0.000 1.355 75 T HN -0.114 nan 8.240 nan 0.000 0.572 76 S N 1.573 117.364 115.700 0.151 0.000 2.577 76 S HA 0.353 4.823 4.470 0.000 0.000 0.294 76 S C 0.869 175.515 174.600 0.077 0.000 1.161 76 S CA -0.707 57.529 58.200 0.060 0.000 1.143 76 S CB 0.290 63.477 63.200 -0.023 0.000 0.991 76 S HN 0.566 nan 8.310 nan 0.000 0.475 77 L N 4.318 125.571 121.223 0.049 0.000 2.127 77 L HA -0.005 4.335 4.340 0.000 0.000 0.211 77 L C 1.740 178.588 176.870 -0.038 0.000 1.089 77 L CA 1.929 56.789 54.840 0.034 0.000 0.757 77 L CB -0.526 41.521 42.059 -0.020 0.000 0.899 77 L HN 0.599 nan 8.230 nan 0.000 0.434 78 D N -0.987 119.367 120.400 -0.078 0.000 2.149 78 D HA -0.231 4.409 4.640 0.000 0.000 0.198 78 D C 2.334 178.546 176.300 -0.146 0.000 0.990 78 D CA 1.087 55.021 54.000 -0.110 0.000 0.839 78 D CB -0.078 40.669 40.800 -0.088 0.000 0.948 78 D HN 0.296 nan 8.370 nan 0.000 0.460 79 R N -0.961 119.404 120.500 -0.224 0.000 2.090 79 R HA -0.111 4.229 4.340 0.000 0.000 0.228 79 R C 1.404 177.422 176.300 -0.470 0.000 1.110 79 R CA 1.067 56.911 56.100 -0.427 0.000 0.973 79 R CB 0.026 29.892 30.300 -0.724 0.000 0.869 79 R HN 0.241 nan 8.270 nan 0.000 0.440 80 Y N 0.471 120.753 120.300 -0.030 0.000 2.498 80 Y HA 0.146 4.696 4.550 0.000 0.000 0.259 80 Y C 0.163 176.059 175.900 -0.007 0.000 1.086 80 Y CA -0.252 57.835 58.100 -0.022 0.000 1.287 80 Y CB 0.179 38.623 38.460 -0.026 0.000 1.146 80 Y HN -0.061 nan 8.280 nan 0.000 0.523 81 K N 1.238 121.700 120.400 0.104 0.000 2.436 81 K HA 0.314 4.634 4.320 0.000 0.000 0.275 81 K C 0.625 177.265 176.600 0.067 0.000 0.999 81 K CA 0.085 56.452 56.287 0.133 0.000 0.980 81 K CB 0.585 33.104 32.500 0.032 0.000 0.919 81 K HN 0.136 nan 8.250 nan 0.000 0.484 82 G N 2.540 111.414 108.800 0.123 0.000 2.491 82 G HA2 0.190 4.150 3.960 0.000 0.000 0.242 82 G HA3 0.190 4.150 3.960 0.000 0.000 0.242 82 G C -0.774 174.096 174.900 -0.051 0.000 1.266 82 G CA -0.848 44.206 45.100 -0.076 0.000 0.844 82 G HN 0.649 nan 8.290 nan 0.000 0.571 83 R N 0.431 120.816 120.500 -0.191 0.000 2.502 83 R HA 0.281 4.621 4.340 0.000 0.000 0.300 83 R C -0.951 175.362 176.300 0.023 0.000 0.984 83 R CA -0.641 55.388 56.100 -0.118 0.000 0.882 83 R CB 1.775 31.841 30.300 -0.389 0.000 1.180 83 R HN 0.530 nan 8.270 nan 0.000 0.444 84 C N 5.312 124.661 119.300 0.083 0.000 2.520 84 C HA 0.208 4.668 4.460 0.000 0.000 0.369 84 C C 1.026 176.124 174.990 0.179 0.000 1.244 84 C CA -0.426 58.672 59.018 0.134 0.000 1.677 84 C CB -1.188 26.647 27.740 0.158 0.000 2.324 84 C HN 0.990 nan 8.230 nan 0.000 0.557 85 Y N 2.041 122.419 120.300 0.130 0.000 2.444 85 Y HA 0.527 5.077 4.550 0.000 0.000 0.249 85 Y C 0.208 176.178 175.900 0.117 0.000 1.134 85 Y CA -0.432 57.721 58.100 0.088 0.000 1.261 85 Y CB 0.027 38.594 38.460 0.180 0.000 1.143 85 Y HN 0.516 nan 8.280 nan 0.000 0.523 86 D N 0.566 120.890 120.400 -0.128 0.000 2.836 86 D HA 0.440 5.080 4.640 0.000 0.000 0.215 86 D C -1.651 174.755 176.300 0.176 0.000 1.255 86 D CA -0.362 53.642 54.000 0.006 0.000 0.822 86 D CB 1.930 42.608 40.800 -0.204 0.000 1.656 86 D HN 0.188 nan 8.370 nan 0.000 0.511 87 I N 2.554 123.251 120.570 0.211 0.000 2.499 87 I HA 0.312 4.482 4.170 0.000 0.000 0.288 87 I C -0.430 175.816 176.117 0.216 0.000 1.048 87 I CA -0.756 60.657 61.300 0.188 0.000 1.062 87 I CB 2.031 40.069 38.000 0.063 0.000 1.238 87 I HN 0.277 nan 8.210 nan 0.000 0.426 88 E N 7.765 128.117 120.200 0.255 0.000 2.187 88 E HA 0.558 4.908 4.350 0.000 0.000 0.268 88 E C -2.850 173.884 176.600 0.223 0.000 0.896 88 E CA -2.168 54.367 56.400 0.225 0.000 0.766 88 E CB 2.122 31.954 29.700 0.221 0.000 1.142 88 E HN 0.151 nan 8.360 nan 0.000 0.408 89 P HA -0.003 nan 4.420 nan 0.000 0.272 89 P C -0.251 177.014 177.300 -0.058 0.000 1.223 89 P CA -0.430 62.660 63.100 -0.017 0.000 0.784 89 P CB 0.945 32.632 31.700 -0.021 0.000 0.923 90 V N 4.641 124.460 119.914 -0.157 0.000 2.406 90 V HA 0.200 4.320 4.120 0.000 0.000 0.272 90 V C -1.955 174.090 176.094 -0.082 0.000 1.043 90 V CA -1.751 60.498 62.300 -0.084 0.000 0.915 90 V CB 0.595 32.369 31.823 -0.082 0.000 0.988 90 V HN 0.531 nan 8.190 nan 0.000 0.466 91 P HA 0.236 nan 4.420 nan 0.000 0.263 91 P C 0.883 178.161 177.300 -0.036 0.000 1.195 91 P CA 1.018 64.096 63.100 -0.036 0.000 0.762 91 P CB 0.581 32.268 31.700 -0.022 0.000 0.799 92 G N 1.336 110.114 108.800 -0.037 0.000 2.143 92 G HA2 -0.179 3.781 3.960 0.000 0.000 0.249 92 G HA3 -0.179 3.781 3.960 0.000 0.000 0.249 92 G C -0.152 174.725 174.900 -0.039 0.000 0.981 92 G CA -0.330 44.752 45.100 -0.030 0.000 0.665 92 G HN 0.537 nan 8.290 nan 0.000 0.528 93 E N 0.257 120.417 120.200 -0.066 0.000 2.256 93 E HA 0.288 4.638 4.350 0.000 0.000 0.268 93 E C 0.478 177.003 176.600 -0.125 0.000 0.877 93 E CA -0.169 56.179 56.400 -0.086 0.000 0.757 93 E CB 1.546 31.185 29.700 -0.102 0.000 1.183 93 E HN 0.327 nan 8.360 nan 0.000 0.418 94 D N 0.984 121.327 120.400 -0.094 0.000 2.249 94 D HA -0.098 4.542 4.640 0.000 0.000 0.205 94 D C 0.704 176.929 176.300 -0.126 0.000 0.962 94 D CA 0.551 54.498 54.000 -0.088 0.000 0.860 94 D CB 0.339 41.119 40.800 -0.034 0.000 0.955 94 D HN 0.235 nan 8.370 nan 0.000 0.505 95 N N -0.308 118.317 118.700 -0.125 0.000 2.365 95 N HA 0.074 4.814 4.740 0.000 0.000 0.257 95 N C -1.110 174.339 175.510 -0.100 0.000 1.287 95 N CA -0.203 52.812 53.050 -0.058 0.000 0.882 95 N CB 0.586 39.092 38.487 0.032 0.000 1.250 95 N HN 0.106 nan 8.380 nan 0.000 0.507 96 Q N 0.231 119.831 119.800 -0.334 0.000 2.353 96 Q HA 0.414 4.754 4.340 0.000 0.000 0.268 96 Q C -1.587 174.120 176.000 -0.489 0.000 1.045 96 Q CA -0.673 54.995 55.803 -0.225 0.000 0.811 96 Q CB 1.590 30.263 28.738 -0.109 0.000 1.305 96 Q HN 0.188 nan 8.270 nan 0.000 0.447 97 Y N 1.365 121.658 120.300 -0.011 0.000 2.562 97 Y HA 0.430 4.980 4.550 0.000 0.000 0.345 97 Y C -0.466 175.415 175.900 -0.032 0.000 1.045 97 Y CA -1.101 56.991 58.100 -0.013 0.000 1.028 97 Y CB 1.397 39.841 38.460 -0.027 0.000 1.297 97 Y HN 0.433 nan 8.280 nan 0.000 0.463 98 I N 2.608 123.251 120.570 0.121 0.000 2.304 98 I HA 0.475 4.645 4.170 0.000 0.000 0.291 98 I C 0.105 176.183 176.117 -0.066 0.000 1.018 98 I CA -0.692 60.583 61.300 -0.041 0.000 1.260 98 I CB 0.499 38.441 38.000 -0.095 0.000 1.390 98 I HN 0.707 nan 8.210 nan 0.000 0.475 99 A N 7.476 130.233 122.820 -0.106 0.000 2.276 99 A HA 0.636 4.956 4.320 0.000 0.000 0.316 99 A C -1.174 176.331 177.584 -0.133 0.000 1.229 99 A CA -0.384 51.619 52.037 -0.056 0.000 0.851 99 A CB 0.320 19.293 19.000 -0.045 0.000 1.165 99 A HN 0.537 nan 8.150 nan 0.000 0.513 100 Y N 1.489 121.732 120.300 -0.096 0.000 2.330 100 Y HA 0.494 5.044 4.550 0.000 0.000 0.336 100 Y C 0.143 175.925 175.900 -0.196 0.000 1.036 100 Y CA -0.343 57.645 58.100 -0.186 0.000 1.125 100 Y CB 1.859 39.967 38.460 -0.586 0.000 1.194 100 Y HN 0.390 nan 8.280 nan 0.000 0.469 101 V N 2.956 123.019 119.914 0.249 0.000 2.588 101 V HA 0.787 4.907 4.120 0.000 0.000 0.304 101 V C -0.437 175.766 176.094 0.182 0.000 1.042 101 V CA -1.072 61.321 62.300 0.154 0.000 0.877 101 V CB 1.649 33.477 31.823 0.008 0.000 0.996 101 V HN 0.854 nan 8.190 nan 0.000 0.425 102 A N 4.198 127.076 122.820 0.097 0.000 2.304 102 A HA 0.902 5.222 4.320 0.000 0.000 0.323 102 A C -1.353 176.087 177.584 -0.241 0.000 1.195 102 A CA -0.315 51.725 52.037 0.004 0.000 0.826 102 A CB 0.667 19.689 19.000 0.036 0.000 1.184 102 A HN 0.721 nan 8.150 nan 0.000 0.496 106 D N 1.681 122.171 120.400 0.150 0.000 2.309 106 D HA -0.024 4.616 4.640 0.000 0.000 0.212 106 D C 1.989 178.321 176.300 0.053 0.000 0.968 106 D CA 1.202 55.288 54.000 0.144 0.000 0.882 106 D CB 0.017 40.962 40.800 0.241 0.000 0.918 106 D HN 0.433 nan 8.370 nan 0.000 0.503 107 L N -0.810 120.358 121.223 -0.092 0.000 2.465 107 L HA 0.017 4.357 4.340 0.000 0.000 0.224 107 L C 0.121 176.603 176.870 -0.647 0.000 1.145 107 L CA 0.295 54.872 54.840 -0.438 0.000 0.834 107 L CB -0.122 41.512 42.059 -0.708 0.000 0.944 107 L HN -0.104 nan 8.230 nan 0.000 0.451 108 F N -0.356 119.548 119.950 -0.076 0.000 2.469 108 F HA 0.299 4.826 4.527 0.000 0.000 0.332 108 F C 0.651 176.480 175.800 0.049 0.000 1.103 108 F CA -1.171 56.778 58.000 -0.084 0.000 0.979 108 F CB 1.069 39.828 39.000 -0.402 0.000 1.137 108 F HN -0.187 nan 8.300 nan 0.000 0.463 109 E N 1.942 122.302 120.200 0.266 0.000 2.324 109 E HA 0.101 4.451 4.350 0.000 0.000 0.271 109 E C -0.728 176.025 176.600 0.256 0.000 1.028 109 E CA -0.496 56.021 56.400 0.195 0.000 0.890 109 E CB 0.531 30.301 29.700 0.116 0.000 1.004 109 E HN 0.502 nan 8.360 nan 0.000 0.431 110 E N 2.514 122.796 120.200 0.137 0.000 2.465 110 E HA 0.151 4.501 4.350 0.000 0.000 0.260 110 E C 0.897 177.277 176.600 -0.368 0.000 0.980 110 E CA 1.318 57.691 56.400 -0.045 0.000 0.927 110 E CB 0.535 30.203 29.700 -0.054 0.000 0.934 110 E HN 0.804 nan 8.360 nan 0.000 0.459 111 G N 2.572 110.734 108.800 -1.064 0.000 2.155 111 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 111 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 111 G C 0.315 174.773 174.900 -0.736 0.000 0.983 111 G CA 0.483 44.709 45.100 -1.457 0.000 0.676 111 G HN 0.546 nan 8.290 nan 0.000 0.528 112 S N -0.463 115.073 115.700 -0.273 0.000 2.577 112 S HA 0.532 5.002 4.470 0.000 0.000 0.294 112 S C 1.489 176.276 174.600 0.312 0.000 1.161 112 S CA 0.114 58.381 58.200 0.112 0.000 1.143 112 S CB 1.245 64.504 63.200 0.099 0.000 0.991 112 S HN 0.567 nan 8.310 nan 0.000 0.475 113 V N 4.765 124.846 119.914 0.280 0.000 2.407 113 V HA -0.128 3.992 4.120 0.000 0.000 0.248 113 V C 2.588 178.617 176.094 -0.108 0.000 1.055 113 V CA 2.419 64.705 62.300 -0.024 0.000 1.049 113 V CB -1.040 30.472 31.823 -0.519 0.000 0.662 113 V HN 0.832 nan 8.190 nan 0.000 0.455 114 T N 0.091 114.619 114.554 -0.043 0.000 2.665 114 T HA -0.275 4.075 4.350 0.000 0.000 0.268 114 T C 1.924 176.709 174.700 0.142 0.000 1.035 114 T CA 2.052 64.182 62.100 0.051 0.000 1.151 114 T CB -0.495 68.437 68.868 0.107 0.000 0.862 114 T HN 0.588 nan 8.240 nan 0.000 0.438 115 N N 0.461 119.265 118.700 0.174 0.000 2.142 115 N HA -0.083 4.657 4.740 0.000 0.000 0.186 115 N C 2.129 177.808 175.510 0.282 0.000 1.023 115 N CA 1.199 54.369 53.050 0.200 0.000 0.852 115 N CB -0.217 38.393 38.487 0.206 0.000 0.998 115 N HN 0.402 nan 8.380 nan 0.000 0.424 116 M N -0.244 119.579 119.600 0.371 0.000 2.080 116 M HA -0.175 4.305 4.480 0.000 0.000 0.260 116 M C 1.508 177.971 176.300 0.271 0.000 1.068 116 M CA 1.584 57.113 55.300 0.381 0.000 1.109 116 M CB -0.180 32.571 32.600 0.252 0.000 1.342 116 M HN 0.039 nan 8.290 nan 0.000 0.405 117 F N 0.468 120.429 119.950 0.017 0.000 2.171 117 F HA -0.153 4.374 4.527 0.000 0.000 0.300 117 F C 2.500 178.332 175.800 0.054 0.000 1.090 117 F CA 1.782 59.789 58.000 0.012 0.000 1.293 117 F CB -1.234 37.759 39.000 -0.012 0.000 1.013 117 F HN 0.185 nan 8.300 nan 0.000 0.486 118 T N -1.135 113.568 114.554 0.248 0.000 2.720 118 T HA -0.187 4.163 4.350 0.000 0.000 0.268 118 T C 2.334 177.097 174.700 0.105 0.000 1.037 118 T CA 1.734 63.929 62.100 0.158 0.000 1.144 118 T CB -0.440 68.502 68.868 0.123 0.000 0.864 118 T HN 0.159 nan 8.240 nan 0.000 0.444 119 S N 0.803 116.547 115.700 0.072 0.000 2.338 119 S HA 0.077 4.547 4.470 0.000 0.000 0.218 119 S C 2.065 176.671 174.600 0.010 0.000 1.032 119 S CA 0.878 59.073 58.200 -0.008 0.000 0.999 119 S CB -0.329 62.790 63.200 -0.135 0.000 0.905 119 S HN 0.400 nan 8.310 nan 0.000 0.439 120 I N 1.403 121.963 120.570 -0.016 0.000 2.439 120 I HA -0.063 4.108 4.170 0.000 0.000 0.251 120 I C 1.638 177.903 176.117 0.246 0.000 1.139 120 I CA 0.970 62.287 61.300 0.028 0.000 1.438 120 I CB -0.062 37.859 38.000 -0.132 0.000 1.085 120 I HN 0.259 nan 8.210 nan 0.000 0.427 121 V N -3.128 116.892 119.914 0.176 0.000 3.253 121 V HA 0.464 4.584 4.120 0.000 0.000 0.320 121 V C 1.636 177.863 176.094 0.222 0.000 1.442 121 V CA 0.305 62.778 62.300 0.289 0.000 1.097 121 V CB -0.339 31.484 31.823 -0.001 0.000 1.008 121 V HN 0.220 nan 8.190 nan 0.000 0.463 122 G N 1.806 110.719 108.800 0.189 0.000 2.453 122 G HA2 -0.168 3.792 3.960 0.000 0.000 0.215 122 G HA3 -0.168 3.792 3.960 0.000 0.000 0.215 122 G C 1.204 176.217 174.900 0.189 0.000 1.201 122 G CA 1.399 46.595 45.100 0.160 0.000 0.784 122 G HN 0.553 nan 8.290 nan 0.000 0.545 123 N N -0.549 118.287 118.700 0.226 0.000 2.297 123 N HA 0.007 4.747 4.740 0.000 0.000 0.208 123 N C 2.210 177.956 175.510 0.393 0.000 1.176 123 N CA 0.854 54.072 53.050 0.280 0.000 0.882 123 N CB 0.469 39.131 38.487 0.292 0.000 1.134 123 N HN 0.284 nan 8.380 nan 0.000 0.489 124 V N -1.317 118.759 119.914 0.270 0.000 2.759 124 V HA -0.004 4.116 4.120 0.000 0.000 0.256 124 V C 1.574 177.730 176.094 0.104 0.000 1.080 124 V CA 1.191 63.508 62.300 0.028 0.000 1.101 124 V CB -1.154 30.453 31.823 -0.360 0.000 0.698 124 V HN -0.078 nan 8.190 nan 0.000 0.477 125 F N 2.412 122.436 119.950 0.123 0.000 2.604 125 F HA 0.333 4.860 4.527 0.000 0.000 0.298 125 F C 2.280 178.219 175.800 0.232 0.000 1.131 125 F CA 0.999 59.093 58.000 0.157 0.000 1.457 125 F CB -0.553 38.527 39.000 0.134 0.000 1.095 125 F HN 0.333 nan 8.300 nan 0.000 0.574 126 G N -1.583 107.444 108.800 0.379 0.000 3.126 126 G HA2 0.048 4.008 3.960 0.000 0.000 0.224 126 G HA3 0.048 4.008 3.960 0.000 0.000 0.224 126 G C 0.131 175.121 174.900 0.149 0.000 1.142 126 G CA -0.190 45.047 45.100 0.227 0.000 0.759 126 G HN 0.006 nan 8.290 nan 0.000 0.550 127 F N 1.415 121.378 119.950 0.021 0.000 2.538 127 F HA 0.225 4.752 4.527 0.000 0.000 0.371 127 F C 1.737 177.532 175.800 -0.008 0.000 1.087 127 F CA -0.003 57.989 58.000 -0.013 0.000 1.250 127 F CB 1.173 40.136 39.000 -0.062 0.000 1.110 127 F HN -0.056 nan 8.300 nan 0.000 0.570 128 K N 2.579 122.992 120.400 0.021 0.000 2.152 128 K HA -0.185 4.135 4.320 0.000 0.000 0.206 128 K C 1.989 178.630 176.600 0.069 0.000 1.048 128 K CA 1.327 57.627 56.287 0.022 0.000 0.933 128 K CB -0.163 32.320 32.500 -0.028 0.000 0.721 128 K HN 0.724 nan 8.250 nan 0.000 0.447 129 A N 1.180 124.076 122.820 0.126 0.000 2.172 129 A HA -0.017 4.303 4.320 0.000 0.000 0.216 129 A C 0.802 178.419 177.584 0.056 0.000 1.154 129 A CA 0.646 52.742 52.037 0.097 0.000 0.701 129 A CB -0.511 18.568 19.000 0.131 0.000 0.789 129 A HN 0.250 nan 8.150 nan 0.000 0.465 130 L N -5.678 115.584 121.223 0.065 0.000 2.333 130 L HA 0.681 5.021 4.340 0.000 0.000 0.269 130 L C 0.614 177.517 176.870 0.055 0.000 1.010 130 L CA -0.770 54.090 54.840 0.033 0.000 0.818 130 L CB 1.323 43.370 42.059 -0.019 0.000 1.306 130 L HN -0.029 nan 8.230 nan 0.000 0.430 131 R N 1.332 121.864 120.500 0.053 0.000 2.156 131 R HA 0.642 4.982 4.340 0.000 0.000 0.207 131 R C -0.019 176.335 176.300 0.089 0.000 1.040 131 R CA 0.698 56.833 56.100 0.057 0.000 1.013 131 R CB 0.399 30.727 30.300 0.046 0.000 0.931 131 R HN 0.861 nan 8.270 nan 0.000 0.465 132 A N 0.715 123.614 122.820 0.131 0.000 2.605 132 A HA 0.593 4.913 4.320 0.000 0.000 0.294 132 A C -2.079 175.611 177.584 0.177 0.000 1.062 132 A CA -0.629 51.575 52.037 0.279 0.000 0.682 132 A CB 1.691 20.827 19.000 0.226 0.000 1.278 132 A HN 0.040 nan 8.150 nan 0.000 0.410 133 L N 0.694 122.017 121.223 0.167 0.000 2.493 133 L HA 0.783 5.123 4.340 0.000 0.000 0.265 133 L C -0.662 176.123 176.870 -0.141 0.000 0.954 133 L CA -0.100 54.629 54.840 -0.184 0.000 0.844 133 L CB 1.967 43.651 42.059 -0.625 0.000 1.302 133 L HN 0.834 nan 8.230 nan 0.000 0.405 134 R N 4.092 124.603 120.500 0.019 0.000 2.532 134 R HA 0.566 4.906 4.340 0.000 0.000 0.297 134 R C -1.706 174.677 176.300 0.138 0.000 0.984 134 R CA -0.901 55.294 56.100 0.159 0.000 0.884 134 R CB 1.622 31.992 30.300 0.117 0.000 1.182 134 R HN 0.673 nan 8.270 nan 0.000 0.442 135 L N 4.752 126.100 121.223 0.209 0.000 2.325 135 L HA 0.187 4.527 4.340 0.000 0.000 0.284 135 L C 0.773 177.560 176.870 -0.138 0.000 1.089 135 L CA 0.616 55.377 54.840 -0.132 0.000 0.836 135 L CB 0.965 42.946 42.059 -0.131 0.000 1.184 135 L HN 0.719 nan 8.230 nan 0.000 0.444 136 E N 2.312 122.331 120.200 -0.302 0.000 2.140 136 E HA 0.070 4.420 4.350 0.000 0.000 0.191 136 E C -0.177 176.256 176.600 -0.279 0.000 0.973 136 E CA 0.561 56.772 56.400 -0.315 0.000 0.829 136 E CB 0.380 29.663 29.700 -0.696 0.000 0.781 136 E HN 0.674 nan 8.360 nan 0.000 0.466 137 D N -1.096 119.117 120.400 -0.310 0.000 2.623 137 D HA 0.412 5.052 4.640 0.000 0.000 0.241 137 D C -1.511 174.846 176.300 0.095 0.000 1.241 137 D CA -0.469 53.504 54.000 -0.045 0.000 0.788 137 D CB 1.518 42.331 40.800 0.021 0.000 1.413 137 D HN -0.155 nan 8.370 nan 0.000 0.429 138 L N 1.361 122.657 121.223 0.121 0.000 2.431 138 L HA 0.498 4.838 4.340 0.000 0.000 0.266 138 L C -0.292 176.490 176.870 -0.147 0.000 0.978 138 L CA -0.897 53.907 54.840 -0.061 0.000 0.822 138 L CB 2.288 44.252 42.059 -0.159 0.000 1.310 138 L HN 0.180 nan 8.230 nan 0.000 0.409 139 R N 4.252 124.435 120.500 -0.529 0.000 2.204 139 R HA 0.385 4.725 4.340 0.000 0.000 0.341 139 R C -0.984 175.101 176.300 -0.358 0.000 1.035 139 R CA -0.633 55.173 56.100 -0.491 0.000 0.887 139 R CB 0.519 30.359 30.300 -0.766 0.000 1.114 139 R HN 0.420 nan 8.270 nan 0.000 0.473 140 I N 7.806 128.179 120.570 -0.328 0.000 2.301 140 I HA 0.283 4.453 4.170 0.000 0.000 0.292 140 I C -1.943 174.029 176.117 -0.243 0.000 1.046 140 I CA -2.908 58.230 61.300 -0.271 0.000 1.282 140 I CB 1.004 38.818 38.000 -0.311 0.000 1.409 140 I HN 0.274 nan 8.210 nan 0.000 0.484 141 P HA 0.265 nan 4.420 nan 0.000 0.277 141 P C -2.283 174.996 177.300 -0.035 0.000 1.240 141 P CA -1.571 61.475 63.100 -0.090 0.000 0.798 141 P CB 0.526 32.199 31.700 -0.045 0.000 0.979 142 P HA -0.212 nan 4.420 nan 0.000 0.217 142 P C 1.480 178.818 177.300 0.064 0.000 1.151 142 P CA 2.301 65.412 63.100 0.018 0.000 0.849 142 P CB -0.483 31.235 31.700 0.030 0.000 0.787 143 A N -2.301 120.564 122.820 0.075 0.000 2.015 143 A HA -0.210 4.110 4.320 0.000 0.000 0.219 143 A C 2.163 179.857 177.584 0.183 0.000 1.163 143 A CA 1.272 53.372 52.037 0.105 0.000 0.646 143 A CB -1.562 17.491 19.000 0.089 0.000 0.806 143 A HN 0.158 nan 8.150 nan 0.000 0.448 144 Y N -0.085 120.241 120.300 0.043 0.000 2.301 144 Y HA -0.001 4.549 4.550 0.000 0.000 0.295 144 Y C 2.342 178.380 175.900 0.232 0.000 1.119 144 Y CA 0.932 59.092 58.100 0.101 0.000 1.162 144 Y CB -0.296 38.180 38.460 0.027 0.000 1.046 144 Y HN 0.043 nan 8.280 nan 0.000 0.538 145 V N 0.887 120.874 119.914 0.121 0.000 2.317 145 V HA -0.351 3.769 4.120 0.000 0.000 0.251 145 V C 2.260 178.466 176.094 0.186 0.000 1.065 145 V CA 2.181 64.541 62.300 0.101 0.000 1.049 145 V CB -0.554 31.305 31.823 0.059 0.000 0.651 145 V HN 0.251 nan 8.190 nan 0.000 0.450 146 K N 0.484 120.958 120.400 0.123 0.000 2.442 146 K HA -0.083 4.237 4.320 0.000 0.000 0.198 146 K C 2.076 178.703 176.600 0.044 0.000 1.042 146 K CA 1.511 57.851 56.287 0.089 0.000 0.958 146 K CB -0.712 31.829 32.500 0.068 0.000 0.766 146 K HN 0.778 nan 8.250 nan 0.000 0.474 147 T N -2.137 112.413 114.554 -0.006 0.000 3.113 147 T HA 0.077 4.427 4.350 0.000 0.000 0.256 147 T C 0.518 174.995 174.700 -0.371 0.000 1.131 147 T CA -0.120 61.862 62.100 -0.197 0.000 1.074 147 T CB -0.226 68.454 68.868 -0.315 0.000 0.944 147 T HN -0.162 nan 8.240 nan 0.000 0.516 148 F N 0.529 120.394 119.950 -0.142 0.000 2.421 148 F HA 0.527 5.054 4.527 0.000 0.000 0.337 148 F C 1.354 177.113 175.800 -0.068 0.000 1.105 148 F CA -1.329 56.601 58.000 -0.116 0.000 1.049 148 F CB 1.578 40.499 39.000 -0.131 0.000 1.139 148 F HN -0.261 nan 8.300 nan 0.000 0.479 149 V N 2.350 122.312 119.914 0.079 0.000 2.343 149 V HA -0.019 4.101 4.120 0.000 0.000 0.247 149 V C 1.396 177.518 176.094 0.047 0.000 1.051 149 V CA 1.567 63.889 62.300 0.036 0.000 1.036 149 V CB -1.342 30.482 31.823 0.001 0.000 0.654 149 V HN 1.157 nan 8.190 nan 0.000 0.451 153 H N -0.754 118.295 119.070 -0.036 0.000 1.955 153 H HA 0.481 5.037 4.556 0.000 0.000 0.196 153 H C 1.046 176.365 175.328 -0.015 0.000 0.891 153 H CA 1.141 57.177 56.048 -0.019 0.000 1.001 153 H CB 0.502 30.257 29.762 -0.012 0.000 1.195 153 H HN 0.292 nan 8.280 nan 0.000 0.384 154 G N 1.197 110.056 108.800 0.098 0.000 2.756 154 G HA2 -0.213 3.748 3.960 0.000 0.000 0.678 154 G HA3 -0.213 3.748 3.960 0.000 0.000 0.678 154 G C 0.775 175.720 174.900 0.074 0.000 1.349 154 G CA -0.027 45.099 45.100 0.044 0.000 0.847 154 G HN 0.210 nan 8.290 nan 0.000 0.548 155 I N 0.228 120.828 120.570 0.050 0.000 2.179 155 I HA -0.236 3.934 4.170 0.000 0.000 0.242 155 I C 2.993 179.159 176.117 0.082 0.000 1.088 155 I CA 2.373 63.712 61.300 0.066 0.000 1.357 155 I CB -0.339 37.688 38.000 0.045 0.000 1.051 155 I HN 0.658 nan 8.210 nan 0.000 0.409 156 Q N 0.115 119.964 119.800 0.081 0.000 2.050 156 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 156 Q C 2.320 178.386 176.000 0.109 0.000 0.980 156 Q CA 1.634 57.498 55.803 0.102 0.000 0.840 156 Q CB -0.421 28.368 28.738 0.085 0.000 0.898 156 Q HN 0.329 nan 8.270 nan 0.000 0.424 157 V N 0.787 120.760 119.914 0.099 0.000 2.343 157 V HA -0.281 3.839 4.120 0.000 0.000 0.247 157 V C 2.204 178.339 176.094 0.067 0.000 1.051 157 V CA 2.094 64.453 62.300 0.099 0.000 1.036 157 V CB -0.573 31.332 31.823 0.137 0.000 0.654 157 V HN 0.455 nan 8.190 nan 0.000 0.451 158 E N 0.331 120.575 120.200 0.074 0.000 2.058 158 E HA -0.257 4.093 4.350 0.000 0.000 0.194 158 E C 2.464 179.083 176.600 0.032 0.000 0.997 158 E CA 1.487 57.919 56.400 0.054 0.000 0.801 158 E CB -0.116 29.652 29.700 0.114 0.000 0.746 158 E HN 0.499 nan 8.360 nan 0.000 0.450 159 R N 0.316 120.832 120.500 0.027 0.000 2.105 159 R HA -0.142 4.198 4.340 0.000 0.000 0.239 159 R C 2.005 178.200 176.300 -0.176 0.000 1.135 159 R CA 1.555 57.594 56.100 -0.101 0.000 0.967 159 R CB -0.207 30.079 30.300 -0.023 0.000 0.861 159 R HN 0.298 nan 8.270 nan 0.000 0.442 160 D N 0.410 120.836 120.400 0.043 0.000 2.144 160 D HA -0.107 4.533 4.640 0.000 0.000 0.200 160 D C 1.687 178.010 176.300 0.038 0.000 0.978 160 D CA 1.219 55.294 54.000 0.125 0.000 0.833 160 D CB 0.015 40.909 40.800 0.157 0.000 0.961 160 D HN 0.196 nan 8.370 nan 0.000 0.470 161 K N 0.043 120.444 120.400 0.003 0.000 2.103 161 K HA 0.043 4.363 4.320 0.000 0.000 0.204 161 K C 2.078 178.663 176.600 -0.024 0.000 1.052 161 K CA 0.477 56.757 56.287 -0.013 0.000 0.945 161 K CB 0.078 32.548 32.500 -0.049 0.000 0.722 161 K HN 0.149 nan 8.250 nan 0.000 0.443 162 L N 0.410 121.601 121.223 -0.054 0.000 2.492 162 L HA 0.013 4.354 4.340 0.000 0.000 0.223 162 L C 0.574 177.361 176.870 -0.139 0.000 1.132 162 L CA 0.064 54.859 54.840 -0.074 0.000 0.850 162 L CB -0.424 41.597 42.059 -0.063 0.000 0.966 162 L HN 0.390 nan 8.230 nan 0.000 0.454 163 N N 1.361 119.938 118.700 -0.204 0.000 2.758 163 N HA -0.182 4.558 4.740 0.000 0.000 0.248 163 N C -0.523 174.728 175.510 -0.433 0.000 1.076 163 N CA 0.400 53.303 53.050 -0.244 0.000 0.696 163 N CB -0.378 38.087 38.487 -0.037 0.000 0.979 163 N HN 0.371 nan 8.380 nan 0.000 0.550 164 K N 1.494 121.456 120.400 -0.730 0.000 2.450 164 K HA 0.394 4.714 4.320 0.000 0.000 0.257 164 K C -1.465 174.746 176.600 -0.648 0.000 0.953 164 K CA -0.354 55.634 56.287 -0.499 0.000 0.844 164 K CB 1.082 33.419 32.500 -0.271 0.000 1.103 164 K HN 0.106 nan 8.250 nan 0.000 0.429 165 Y N -0.580 119.727 120.300 0.011 0.000 2.562 165 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 165 Y C 0.998 176.905 175.900 0.012 0.000 1.045 165 Y CA -0.721 57.388 58.100 0.016 0.000 1.028 165 Y CB 2.541 41.010 38.460 0.015 0.000 1.297 165 Y HN 0.758 nan 8.280 nan 0.000 0.463 166 G N 1.450 110.362 108.800 0.187 0.000 2.157 166 G HA2 -0.195 3.765 3.960 0.000 0.000 0.248 166 G HA3 -0.195 3.765 3.960 0.000 0.000 0.248 166 G C -0.210 174.732 174.900 0.071 0.000 0.979 166 G CA 0.194 45.359 45.100 0.110 0.000 0.650 166 G HN 0.890 nan 8.290 nan 0.000 0.529 167 R N -1.208 119.330 120.500 0.063 0.000 2.712 167 R HA 0.632 4.972 4.340 0.000 0.000 0.272 167 R C 0.412 176.735 176.300 0.040 0.000 1.032 167 R CA -0.519 55.608 56.100 0.045 0.000 0.874 167 R CB 0.208 30.526 30.300 0.030 0.000 1.256 167 R HN 0.977 nan 8.270 nan 0.000 0.468 168 G N 1.473 110.298 108.800 0.041 0.000 2.559 168 G HA2 0.290 4.250 3.960 0.000 0.000 0.235 168 G HA3 0.290 4.250 3.960 0.000 0.000 0.235 168 G C -0.086 174.826 174.900 0.021 0.000 1.266 168 G CA -0.712 44.406 45.100 0.029 0.000 0.847 168 G HN 0.378 nan 8.290 nan 0.000 0.583 169 L N 0.152 121.387 121.223 0.020 0.000 2.399 169 L HA 0.456 4.796 4.340 0.000 0.000 0.266 169 L C 0.174 177.086 176.870 0.070 0.000 1.114 169 L CA -0.535 54.330 54.840 0.042 0.000 0.804 169 L CB 1.107 43.244 42.059 0.130 0.000 1.146 169 L HN 0.233 nan 8.230 nan 0.000 0.451 170 L N 1.207 122.473 121.223 0.072 0.000 2.341 170 L HA 0.725 5.065 4.340 0.000 0.000 0.278 170 L C 0.209 177.164 176.870 0.142 0.000 1.005 170 L CA -0.270 54.642 54.840 0.120 0.000 0.818 170 L CB 1.862 43.973 42.059 0.087 0.000 1.259 170 L HN 0.721 nan 8.230 nan 0.000 0.418 171 G N 0.685 109.576 108.800 0.153 0.000 3.105 171 G HA2 0.655 4.615 3.960 0.000 0.000 0.277 171 G HA3 0.655 4.615 3.960 0.000 0.000 0.277 171 G C -1.886 173.046 174.900 0.053 0.000 1.375 171 G CA -0.543 44.610 45.100 0.089 0.000 0.962 171 G HN 0.693 nan 8.290 nan 0.000 0.541 172 C N -0.121 119.152 119.300 -0.044 0.000 3.178 172 C HA 0.605 5.065 4.460 0.000 0.000 0.428 172 C C -0.339 174.609 174.990 -0.070 0.000 0.967 172 C CA -0.489 58.523 59.018 -0.012 0.000 1.205 172 C CB 0.391 28.148 27.740 0.030 0.000 1.584 172 C HN 0.865 nan 8.230 nan 0.000 0.591 173 T N 7.151 121.688 114.554 -0.029 0.000 2.794 173 T HA 0.379 4.729 4.350 0.000 0.000 0.296 173 T C 0.591 175.287 174.700 -0.008 0.000 0.949 173 T CA -0.230 61.863 62.100 -0.011 0.000 1.101 173 T CB 0.322 69.215 68.868 0.042 0.000 0.905 173 T HN 0.579 nan 8.240 nan 0.000 0.516 174 I N 4.036 124.588 120.570 -0.031 0.000 2.648 174 I HA 0.184 4.354 4.170 0.000 0.000 0.284 174 I C 0.699 176.789 176.117 -0.045 0.000 1.153 174 I CA 0.188 61.406 61.300 -0.136 0.000 1.426 174 I CB -0.010 37.674 38.000 -0.527 0.000 1.381 174 I HN 0.461 nan 8.210 nan 0.000 0.571 175 K N 6.441 126.815 120.400 -0.043 0.000 2.443 175 K HA 0.553 4.873 4.320 0.000 0.000 0.251 175 K C -2.442 174.158 176.600 0.001 0.000 0.972 175 K CA -1.661 54.633 56.287 0.011 0.000 0.833 175 K CB 1.544 34.064 32.500 0.033 0.000 1.317 175 K HN 0.287 nan 8.250 nan 0.000 0.441 176 P HA 0.100 nan 4.420 nan 0.000 0.268 176 P C 0.300 177.626 177.300 0.043 0.000 1.208 176 P CA -0.074 63.037 63.100 0.018 0.000 0.777 176 P CB 0.834 32.527 31.700 -0.012 0.000 0.875 177 K N 0.413 120.837 120.400 0.041 0.000 2.020 177 K HA -0.090 4.230 4.320 0.000 0.000 0.212 177 K C 0.795 177.450 176.600 0.092 0.000 1.050 177 K CA 1.294 57.625 56.287 0.074 0.000 0.929 177 K CB -0.271 32.255 32.500 0.043 0.000 0.714 177 K HN 0.410 nan 8.250 nan 0.000 0.443 178 L N -2.149 119.055 121.223 -0.032 0.000 2.333 178 L HA 0.421 4.761 4.340 0.000 0.000 0.263 178 L C 0.722 177.268 176.870 -0.541 0.000 1.014 178 L CA -0.355 54.334 54.840 -0.252 0.000 0.820 178 L CB 2.251 44.186 42.059 -0.206 0.000 1.352 178 L HN 0.459 nan 8.230 nan 0.000 0.421 179 G N 1.083 109.110 108.800 -1.287 0.000 2.231 179 G HA2 -0.175 3.785 3.960 0.000 0.000 0.206 179 G HA3 -0.175 3.785 3.960 0.000 0.000 0.206 179 G C -0.185 174.538 174.900 -0.296 0.000 0.996 179 G CA -0.577 44.024 45.100 -0.833 0.000 0.645 179 G HN 0.312 nan 8.290 nan 0.000 0.498 180 L N 2.534 123.727 121.223 -0.050 0.000 2.371 180 L HA 0.553 4.893 4.340 0.000 0.000 0.272 180 L C 1.514 178.577 176.870 0.322 0.000 1.124 180 L CA -0.079 54.868 54.840 0.179 0.000 0.816 180 L CB 1.415 43.650 42.059 0.293 0.000 1.129 180 L HN 0.452 nan 8.230 nan 0.000 0.448 181 S N 1.662 117.497 115.700 0.225 0.000 2.600 181 S HA 0.246 4.716 4.470 0.000 0.000 0.265 181 S C 1.123 175.839 174.600 0.194 0.000 1.325 181 S CA -0.151 58.167 58.200 0.197 0.000 1.002 181 S CB 1.467 64.726 63.200 0.098 0.000 0.921 181 S HN 0.709 nan 8.310 nan 0.000 0.554 182 A N 1.575 124.494 122.820 0.165 0.000 1.908 182 A HA -0.138 4.182 4.320 0.000 0.000 0.218 182 A C 2.118 179.739 177.584 0.062 0.000 1.181 182 A CA 2.129 54.300 52.037 0.223 0.000 0.627 182 A CB -1.057 18.164 19.000 0.367 0.000 0.818 182 A HN 0.941 nan 8.150 nan 0.000 0.445 183 K N 0.104 120.317 120.400 -0.312 0.000 2.057 183 K HA -0.106 4.214 4.320 0.000 0.000 0.206 183 K C 1.637 178.066 176.600 -0.284 0.000 1.050 183 K CA 1.760 57.575 56.287 -0.786 0.000 0.935 183 K CB -0.244 31.790 32.500 -0.776 0.000 0.715 183 K HN 0.422 nan 8.250 nan 0.000 0.439 184 N N -0.471 118.177 118.700 -0.087 0.000 2.244 184 N HA -0.137 4.603 4.740 0.000 0.000 0.183 184 N C 1.466 177.008 175.510 0.054 0.000 1.016 184 N CA 0.923 53.969 53.050 -0.007 0.000 0.866 184 N CB -0.303 38.201 38.487 0.028 0.000 0.980 184 N HN 0.237 nan 8.380 nan 0.000 0.430 185 Y N 1.370 121.671 120.300 0.003 0.000 2.145 185 Y HA -0.126 4.424 4.550 0.000 0.000 0.286 185 Y C 2.464 178.369 175.900 0.010 0.000 1.145 185 Y CA 1.880 60.004 58.100 0.039 0.000 1.148 185 Y CB -0.667 37.846 38.460 0.088 0.000 0.981 185 Y HN 0.069 nan 8.280 nan 0.000 0.507 186 G N -0.621 108.277 108.800 0.163 0.000 2.422 186 G HA2 -0.298 3.663 3.960 0.000 0.000 0.218 186 G HA3 -0.298 3.663 3.960 0.000 0.000 0.218 186 G C 1.748 176.692 174.900 0.073 0.000 1.146 186 G CA 0.868 46.032 45.100 0.106 0.000 0.769 186 G HN 0.354 nan 8.290 nan 0.000 0.547 187 R N 0.576 121.094 120.500 0.029 0.000 2.073 187 R HA 0.011 4.351 4.340 0.000 0.000 0.234 187 R C 2.819 179.157 176.300 0.064 0.000 1.134 187 R CA 1.654 57.793 56.100 0.064 0.000 0.952 187 R CB -0.468 29.838 30.300 0.010 0.000 0.850 187 R HN 0.250 nan 8.270 nan 0.000 0.433 188 A N 0.362 123.175 122.820 -0.011 0.000 1.902 188 A HA -0.095 4.225 4.320 0.000 0.000 0.217 188 A C 2.305 179.857 177.584 -0.054 0.000 1.181 188 A CA 1.612 53.615 52.037 -0.057 0.000 0.623 188 A CB -0.575 18.346 19.000 -0.132 0.000 0.818 188 A HN 0.249 nan 8.150 nan 0.000 0.443 189 V N -1.108 118.781 119.914 -0.042 0.000 2.295 189 V HA -0.289 3.831 4.120 0.000 0.000 0.246 189 V C 2.396 178.515 176.094 0.042 0.000 1.049 189 V CA 2.198 64.497 62.300 -0.002 0.000 1.024 189 V CB -1.052 30.754 31.823 -0.029 0.000 0.648 189 V HN 0.753 nan 8.190 nan 0.000 0.447 190 Y N 1.511 121.798 120.300 -0.021 0.000 2.128 190 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 190 Y C 2.534 178.428 175.900 -0.009 0.000 1.154 190 Y CA 1.979 60.074 58.100 -0.008 0.000 1.149 190 Y CB -0.352 38.109 38.460 0.002 0.000 0.976 190 Y HN 0.286 nan 8.280 nan 0.000 0.505 191 E N -0.518 119.473 120.200 -0.349 0.000 2.150 191 E HA -0.184 4.166 4.350 0.000 0.000 0.193 191 E C 2.470 178.907 176.600 -0.272 0.000 0.985 191 E CA 1.275 57.415 56.400 -0.433 0.000 0.814 191 E CB -0.803 28.777 29.700 -0.199 0.000 0.752 191 E HN 0.553 nan 8.360 nan 0.000 0.466 192 C N 0.692 119.899 119.300 -0.156 0.000 2.462 192 C HA -0.066 4.394 4.460 0.000 0.000 0.278 192 C C 2.859 177.786 174.990 -0.105 0.000 1.253 192 C CA 0.364 59.322 59.018 -0.100 0.000 1.713 192 C CB -1.122 26.588 27.740 -0.049 0.000 2.049 192 C HN 0.354 nan 8.230 nan 0.000 0.477 193 L N 1.247 122.415 121.223 -0.092 0.000 2.083 193 L HA -0.150 4.190 4.340 0.000 0.000 0.209 193 L C 2.885 179.697 176.870 -0.096 0.000 1.083 193 L CA 1.713 56.513 54.840 -0.068 0.000 0.752 193 L CB -0.715 41.336 42.059 -0.013 0.000 0.899 193 L HN 0.484 nan 8.230 nan 0.000 0.433 194 R N 0.431 120.821 120.500 -0.183 0.000 2.189 194 R HA -0.049 4.291 4.340 0.000 0.000 0.218 194 R C 1.910 178.130 176.300 -0.133 0.000 1.074 194 R CA 1.239 57.235 56.100 -0.173 0.000 0.991 194 R CB -0.652 29.431 30.300 -0.361 0.000 0.883 194 R HN 0.237 nan 8.270 nan 0.000 0.457 195 G N -0.479 108.236 108.800 -0.142 0.000 2.813 195 G HA2 0.227 4.187 3.960 0.000 0.000 0.209 195 G HA3 0.227 4.187 3.960 0.000 0.000 0.209 195 G C 0.890 175.743 174.900 -0.078 0.000 1.150 195 G CA 0.296 45.331 45.100 -0.107 0.000 0.785 195 G HN 0.595 nan 8.290 nan 0.000 0.535 196 G N -0.830 107.927 108.800 -0.072 0.000 2.273 196 G HA2 -0.174 3.786 3.960 0.000 0.000 0.162 196 G HA3 -0.174 3.786 3.960 0.000 0.000 0.162 196 G C 0.272 175.134 174.900 -0.063 0.000 1.006 196 G CA -0.336 44.728 45.100 -0.059 0.000 0.704 196 G HN 0.327 nan 8.290 nan 0.000 0.487 197 L N 1.266 122.450 121.223 -0.064 0.000 2.439 197 L HA 0.330 4.670 4.340 0.000 0.000 0.269 197 L C 1.128 177.933 176.870 -0.108 0.000 1.179 197 L CA -0.548 54.259 54.840 -0.056 0.000 0.828 197 L CB 0.557 42.600 42.059 -0.027 0.000 1.106 197 L HN 0.011 nan 8.230 nan 0.000 0.467 198 D N 1.417 121.715 120.400 -0.169 0.000 2.183 198 D HA 0.038 4.678 4.640 0.000 0.000 0.205 198 D C -0.125 175.856 176.300 -0.533 0.000 0.962 198 D CA 1.519 55.273 54.000 -0.410 0.000 0.849 198 D CB 0.300 40.753 40.800 -0.578 0.000 0.978 198 D HN 0.143 nan 8.370 nan 0.000 0.488 199 F N -0.133 119.783 119.950 -0.058 0.000 2.599 199 F HA 0.294 4.822 4.527 0.000 0.000 0.311 199 F C 0.620 176.272 175.800 -0.246 0.000 1.076 199 F CA -1.002 56.901 58.000 -0.161 0.000 0.937 199 F CB 1.817 40.672 39.000 -0.241 0.000 1.282 199 F HN -0.342 nan 8.300 nan 0.000 0.460 203 D N 1.142 121.678 120.400 0.226 0.000 2.400 203 D HA -0.031 4.609 4.640 0.000 0.000 0.238 203 D C 1.562 177.856 176.300 -0.011 0.000 1.157 203 D CA 0.090 54.148 54.000 0.097 0.000 0.889 203 D CB 1.023 41.891 40.800 0.113 0.000 1.199 203 D HN 0.410 nan 8.370 nan 0.000 0.436 204 E N 2.285 122.361 120.200 -0.206 0.000 2.171 204 E HA -0.266 4.084 4.350 0.000 0.000 0.197 204 E C 0.746 177.241 176.600 -0.176 0.000 0.997 204 E CA 1.259 57.421 56.400 -0.396 0.000 0.810 204 E CB -0.414 28.668 29.700 -1.030 0.000 0.738 204 E HN 0.502 nan 8.360 nan 0.000 0.467 205 N N 0.996 119.646 118.700 -0.084 0.000 2.336 205 N HA 0.002 4.742 4.740 0.000 0.000 0.189 205 N C 0.038 175.585 175.510 0.060 0.000 1.113 205 N CA -0.060 52.982 53.050 -0.013 0.000 0.858 205 N CB 0.107 38.597 38.487 0.004 0.000 0.970 205 N HN -0.043 nan 8.380 nan 0.000 0.471 206 V N 1.894 121.858 119.914 0.083 0.000 2.387 206 V HA 0.187 4.307 4.120 0.000 0.000 0.260 206 V C 0.255 176.395 176.094 0.076 0.000 1.054 206 V CA -0.185 62.187 62.300 0.120 0.000 0.967 206 V CB -0.328 31.578 31.823 0.138 0.000 1.036 206 V HN 0.312 nan 8.190 nan 0.000 0.481 207 N N 2.623 121.350 118.700 0.046 0.000 3.039 207 N HA 0.261 5.001 4.740 0.000 0.000 0.188 207 N C -0.220 175.311 175.510 0.036 0.000 1.310 207 N CA -0.346 52.722 53.050 0.031 0.000 1.111 207 N CB 0.637 39.119 38.487 -0.009 0.000 1.311 207 N HN 0.507 nan 8.380 nan 0.000 0.490 208 S N 0.118 115.813 115.700 -0.008 0.000 2.619 208 S HA 0.484 4.955 4.470 0.000 0.000 0.280 208 S C -1.856 172.661 174.600 -0.138 0.000 1.150 208 S CA -0.401 57.793 58.200 -0.010 0.000 0.978 208 S CB 1.368 64.678 63.200 0.184 0.000 1.041 208 S HN 0.276 nan 8.310 nan 0.000 0.485 209 Q N 3.155 122.755 119.800 -0.333 0.000 2.511 209 Q HA 0.458 4.798 4.340 0.000 0.000 0.289 209 Q C -2.150 173.571 176.000 -0.465 0.000 1.021 209 Q CA -1.709 53.824 55.803 -0.452 0.000 0.785 209 Q CB 1.820 30.083 28.738 -0.792 0.000 1.472 209 Q HN 0.282 nan 8.270 nan 0.000 0.411 210 P HA -0.196 nan 4.420 nan 0.000 0.217 210 P C 0.598 177.840 177.300 -0.098 0.000 1.151 210 P CA 1.456 64.485 63.100 -0.118 0.000 0.849 210 P CB 0.025 31.728 31.700 0.005 0.000 0.787 211 F N -2.540 117.422 119.950 0.020 0.000 2.558 211 F HA 0.263 4.790 4.527 0.000 0.000 0.298 211 F C 0.976 176.792 175.800 0.027 0.000 1.119 211 F CA 0.135 58.151 58.000 0.026 0.000 1.451 211 F CB -0.586 38.435 39.000 0.034 0.000 1.091 211 F HN -0.171 nan 8.300 nan 0.000 0.563 212 M N 1.280 120.637 119.600 -0.405 0.000 2.387 212 M HA 0.318 4.798 4.480 0.000 0.000 0.215 212 M C -1.465 174.670 176.300 -0.276 0.000 0.973 212 M CA -0.517 54.663 55.300 -0.199 0.000 0.924 212 M CB 0.964 33.559 32.600 -0.009 0.000 2.471 212 M HN -0.197 nan 8.290 nan 0.000 0.445 213 R N 3.743 124.139 120.500 -0.172 0.000 2.490 213 R HA 0.251 4.591 4.340 0.000 0.000 0.278 213 R C 1.083 177.280 176.300 -0.171 0.000 1.069 213 R CA -0.161 55.831 56.100 -0.181 0.000 1.080 213 R CB 0.522 30.689 30.300 -0.221 0.000 1.030 213 R HN 0.955 nan 8.270 nan 0.000 0.491 214 W N 4.132 125.309 121.300 -0.204 0.000 2.358 214 W HA -0.146 4.514 4.660 0.000 0.000 0.303 214 W C 1.151 177.465 176.519 -0.342 0.000 1.208 214 W CA 0.710 57.899 57.345 -0.259 0.000 1.274 214 W CB -0.442 28.789 29.460 -0.381 0.000 1.138 214 W HN 0.562 nan 8.180 nan 0.000 0.515 215 R N 1.041 120.734 120.500 -1.344 0.000 2.090 215 R HA -0.126 4.214 4.340 0.000 0.000 0.228 215 R C 1.859 177.876 176.300 -0.471 0.000 1.110 215 R CA 1.898 57.247 56.100 -1.251 0.000 0.973 215 R CB -0.373 28.979 30.300 -1.581 0.000 0.869 215 R HN -0.051 nan 8.270 nan 0.000 0.440 216 D N 0.159 120.340 120.400 -0.364 0.000 2.104 216 D HA -0.226 4.415 4.640 0.000 0.000 0.194 216 D C 1.857 178.175 176.300 0.031 0.000 0.994 216 D CA 1.200 55.100 54.000 -0.167 0.000 0.830 216 D CB -0.237 40.535 40.800 -0.048 0.000 0.959 216 D HN 0.266 nan 8.370 nan 0.000 0.452 217 R N -0.286 120.284 120.500 0.117 0.000 2.081 217 R HA -0.138 4.202 4.340 0.000 0.000 0.235 217 R C 2.247 178.747 176.300 0.333 0.000 1.131 217 R CA 0.974 57.222 56.100 0.246 0.000 0.960 217 R CB -0.315 30.084 30.300 0.165 0.000 0.856 217 R HN 0.033 nan 8.270 nan 0.000 0.436 218 F N 0.974 120.955 119.950 0.052 0.000 2.126 218 F HA -0.183 4.344 4.527 0.000 0.000 0.299 218 F C 2.202 178.009 175.800 0.012 0.000 1.096 218 F CA 0.840 58.889 58.000 0.083 0.000 1.255 218 F CB -0.591 38.513 39.000 0.174 0.000 0.997 218 F HN 0.049 nan 8.300 nan 0.000 0.479 219 L N -1.652 119.637 121.223 0.109 0.000 2.027 219 L HA -0.209 4.131 4.340 0.000 0.000 0.206 219 L C 2.475 179.301 176.870 -0.073 0.000 1.074 219 L CA 1.729 56.531 54.840 -0.063 0.000 0.745 219 L CB -1.448 40.456 42.059 -0.257 0.000 0.898 219 L HN 0.082 nan 8.230 nan 0.000 0.433 220 F N -0.287 119.696 119.950 0.055 0.000 2.186 220 F HA -0.139 4.388 4.527 0.000 0.000 0.299 220 F C 2.569 178.379 175.800 0.016 0.000 1.090 220 F CA 0.739 58.762 58.000 0.038 0.000 1.307 220 F CB -1.115 37.916 39.000 0.051 0.000 1.019 220 F HN -0.197 nan 8.300 nan 0.000 0.489 221 V N -0.106 119.909 119.914 0.168 0.000 2.343 221 V HA -0.302 3.818 4.120 0.000 0.000 0.247 221 V C 2.601 178.663 176.094 -0.053 0.000 1.051 221 V CA 1.677 63.971 62.300 -0.011 0.000 1.036 221 V CB -1.347 30.365 31.823 -0.185 0.000 0.654 221 V HN 0.349 nan 8.190 nan 0.000 0.451 222 A N -0.415 122.382 122.820 -0.038 0.000 1.883 222 A HA -0.315 4.005 4.320 0.000 0.000 0.217 222 A C 2.291 179.831 177.584 -0.074 0.000 1.186 222 A CA 2.186 54.147 52.037 -0.127 0.000 0.624 222 A CB -0.602 18.410 19.000 0.020 0.000 0.822 222 A HN 0.625 nan 8.150 nan 0.000 0.444 223 E N -0.254 119.991 120.200 0.074 0.000 2.097 223 E HA -0.192 4.158 4.350 0.000 0.000 0.196 223 E C 2.160 178.803 176.600 0.073 0.000 1.000 223 E CA 1.225 57.697 56.400 0.121 0.000 0.804 223 E CB -0.262 29.521 29.700 0.139 0.000 0.740 223 E HN 0.557 nan 8.360 nan 0.000 0.454 224 A N 0.960 123.815 122.820 0.059 0.000 1.898 224 A HA -0.146 4.174 4.320 0.000 0.000 0.216 224 A C 2.170 179.805 177.584 0.084 0.000 1.181 224 A CA 1.240 53.331 52.037 0.090 0.000 0.620 224 A CB -0.593 18.478 19.000 0.119 0.000 0.819 224 A HN 0.318 nan 8.150 nan 0.000 0.442 225 I N -1.646 118.897 120.570 -0.044 0.000 2.127 225 I HA -0.308 3.862 4.170 0.000 0.000 0.241 225 I C 2.368 178.459 176.117 -0.043 0.000 1.075 225 I CA 1.600 62.834 61.300 -0.110 0.000 1.334 225 I CB -0.458 37.343 38.000 -0.333 0.000 1.040 225 I HN 0.389 nan 8.210 nan 0.000 0.405 226 Y N 0.692 121.032 120.300 0.067 0.000 2.293 226 Y HA -0.186 4.364 4.550 0.000 0.000 0.291 226 Y C 2.510 178.437 175.900 0.044 0.000 1.137 226 Y CA 0.980 59.109 58.100 0.048 0.000 1.202 226 Y CB -0.712 37.768 38.460 0.034 0.000 0.990 226 Y HN 0.117 nan 8.280 nan 0.000 0.537 227 K N 0.244 120.745 120.400 0.169 0.000 2.025 227 K HA -0.136 4.184 4.320 0.000 0.000 0.207 227 K C 2.327 179.042 176.600 0.192 0.000 1.049 227 K CA 1.207 57.546 56.287 0.086 0.000 0.933 227 K CB -0.268 32.147 32.500 -0.142 0.000 0.714 227 K HN 0.198 nan 8.250 nan 0.000 0.438 228 A N 1.052 124.039 122.820 0.279 0.000 1.933 228 A HA -0.234 4.086 4.320 0.000 0.000 0.218 228 A C 2.089 179.755 177.584 0.137 0.000 1.175 228 A CA 1.698 53.883 52.037 0.247 0.000 0.628 228 A CB -0.616 18.489 19.000 0.177 0.000 0.814 228 A HN 0.576 nan 8.150 nan 0.000 0.444 229 Q N -0.565 119.311 119.800 0.127 0.000 2.084 229 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 229 Q C 2.178 178.235 176.000 0.095 0.000 0.978 229 Q CA 1.592 57.457 55.803 0.103 0.000 0.844 229 Q CB -0.349 28.474 28.738 0.142 0.000 0.898 229 Q HN 0.599 nan 8.270 nan 0.000 0.426 230 A N 0.650 123.537 122.820 0.110 0.000 1.933 230 A HA -0.236 4.084 4.320 0.000 0.000 0.218 230 A C 1.873 179.501 177.584 0.072 0.000 1.175 230 A CA 1.660 53.745 52.037 0.080 0.000 0.628 230 A CB -0.613 18.431 19.000 0.073 0.000 0.814 230 A HN 0.620 nan 8.150 nan 0.000 0.444 231 E N -0.521 119.736 120.200 0.096 0.000 2.107 231 E HA -0.147 4.203 4.350 0.000 0.000 0.191 231 E C 2.004 178.641 176.600 0.062 0.000 0.982 231 E CA 1.701 58.156 56.400 0.092 0.000 0.809 231 E CB -0.035 29.756 29.700 0.152 0.000 0.756 231 E HN 0.734 nan 8.360 nan 0.000 0.459 232 T N -3.968 110.618 114.554 0.054 0.000 3.040 232 T HA 0.232 4.582 4.350 0.000 0.000 0.252 232 T C 1.551 176.265 174.700 0.024 0.000 1.064 232 T CA 0.615 62.732 62.100 0.029 0.000 1.110 232 T CB 0.469 69.345 68.868 0.013 0.000 0.921 232 T HN 0.304 nan 8.240 nan 0.000 0.480 233 G N 1.336 110.154 108.800 0.031 0.000 2.148 233 G HA2 -0.219 3.741 3.960 0.000 0.000 0.254 233 G HA3 -0.219 3.741 3.960 0.000 0.000 0.254 233 G C -0.280 174.629 174.900 0.015 0.000 0.981 233 G CA 0.271 45.387 45.100 0.025 0.000 0.670 233 G HN 0.683 nan 8.290 nan 0.000 0.528 234 E N -0.518 119.685 120.200 0.006 0.000 2.195 234 E HA 0.530 4.880 4.350 0.000 0.000 0.271 234 E C 0.265 176.853 176.600 -0.021 0.000 0.923 234 E CA -1.086 55.303 56.400 -0.018 0.000 0.790 234 E CB 2.522 32.198 29.700 -0.040 0.000 1.155 234 E HN 0.064 nan 8.360 nan 0.000 0.402 235 V N 3.586 123.477 119.914 -0.038 0.000 2.673 235 V HA 0.001 4.121 4.120 0.000 0.000 0.303 235 V C 0.253 176.294 176.094 -0.088 0.000 1.046 235 V CA 0.451 62.730 62.300 -0.034 0.000 1.126 235 V CB 0.138 31.938 31.823 -0.039 0.000 0.934 235 V HN 0.527 nan 8.190 nan 0.000 0.487 236 K N 2.830 123.202 120.400 -0.047 0.000 2.395 236 K HA 0.823 5.143 4.320 0.000 0.000 0.247 236 K C -0.014 176.583 176.600 -0.006 0.000 0.973 236 K CA -0.398 55.843 56.287 -0.077 0.000 0.828 236 K CB 2.424 34.909 32.500 -0.025 0.000 1.272 236 K HN 0.856 nan 8.250 nan 0.000 0.439 237 G N 0.083 108.923 108.800 0.067 0.000 2.684 237 G HA2 0.413 4.373 3.960 0.000 0.000 0.290 237 G HA3 0.413 4.373 3.960 0.000 0.000 0.290 237 G C -1.886 173.212 174.900 0.329 0.000 1.425 237 G CA -0.272 44.992 45.100 0.274 0.000 0.822 237 G HN 0.545 nan 8.290 nan 0.000 0.482 238 H N 0.041 119.191 119.070 0.133 0.000 2.877 238 H HA 0.336 4.892 4.556 0.000 0.000 0.347 238 H C -1.217 174.137 175.328 0.043 0.000 1.042 238 H CA -0.561 55.495 56.048 0.012 0.000 1.276 238 H CB 1.515 31.271 29.762 -0.011 0.000 1.681 238 H HN 0.359 nan 8.280 nan 0.000 0.521 239 Y N 5.423 125.459 120.300 -0.440 0.000 2.674 239 Y HA 0.137 4.687 4.550 0.000 0.000 0.354 239 Y C 0.623 176.393 175.900 -0.217 0.000 1.089 239 Y CA -0.624 57.283 58.100 -0.321 0.000 1.444 239 Y CB -0.495 37.728 38.460 -0.395 0.000 1.187 239 Y HN 0.318 nan 8.280 nan 0.000 0.523 240 L N 3.782 125.021 121.223 0.027 0.000 2.319 240 L HA 0.189 4.529 4.340 0.000 0.000 0.280 240 L C 0.638 177.509 176.870 0.002 0.000 1.099 240 L CA -0.037 54.730 54.840 -0.121 0.000 0.828 240 L CB 0.462 42.074 42.059 -0.745 0.000 1.150 240 L HN 0.620 nan 8.230 nan 0.000 0.442 241 N N 1.908 120.698 118.700 0.150 0.000 2.420 241 N HA 0.187 4.927 4.740 0.000 0.000 0.262 241 N C 0.618 176.263 175.510 0.225 0.000 1.144 241 N CA -0.105 53.052 53.050 0.178 0.000 0.952 241 N CB 1.114 39.692 38.487 0.152 0.000 1.081 241 N HN 0.778 nan 8.380 nan 0.000 0.480 242 A N 2.724 125.635 122.820 0.151 0.000 2.238 242 A HA 0.057 4.377 4.320 0.000 0.000 0.210 242 A C 0.747 178.348 177.584 0.028 0.000 1.179 242 A CA 0.097 52.166 52.037 0.053 0.000 0.827 242 A CB 0.020 19.022 19.000 0.002 0.000 0.856 242 A HN 0.592 nan 8.150 nan 0.000 0.488 243 T N 1.804 116.433 114.554 0.125 0.000 2.866 243 T HA 0.433 4.783 4.350 0.000 0.000 0.293 243 T C 0.206 174.903 174.700 -0.005 0.000 1.005 243 T CA 0.944 63.117 62.100 0.122 0.000 1.162 243 T CB 0.526 69.400 68.868 0.010 0.000 0.968 243 T HN 0.712 nan 8.240 nan 0.000 0.530 244 A N 2.524 125.336 122.820 -0.014 0.000 2.588 244 A HA 0.802 5.122 4.320 0.000 0.000 0.290 244 A C 1.291 178.844 177.584 -0.051 0.000 1.136 244 A CA -0.290 51.701 52.037 -0.076 0.000 0.681 244 A CB 0.639 19.543 19.000 -0.159 0.000 1.282 244 A HN 0.750 nan 8.150 nan 0.000 0.421 245 G N -0.766 107.999 108.800 -0.059 0.000 2.448 245 G HA2 0.346 4.306 3.960 0.000 0.000 0.218 245 G HA3 0.346 4.306 3.960 0.000 0.000 0.218 245 G C 0.668 175.545 174.900 -0.039 0.000 1.135 245 G CA 1.788 46.862 45.100 -0.042 0.000 0.784 245 G HN 1.642 nan 8.290 nan 0.000 0.543 246 T N -4.742 109.780 114.554 -0.053 0.000 2.896 246 T HA 0.266 4.616 4.350 0.000 0.000 0.297 246 T C 0.843 175.502 174.700 -0.067 0.000 1.108 246 T CA -0.070 62.001 62.100 -0.049 0.000 1.004 246 T CB 1.281 70.120 68.868 -0.047 0.000 1.159 246 T HN -0.028 nan 8.240 nan 0.000 0.499 247 C N 0.846 120.110 119.300 -0.060 0.000 2.425 247 C HA -0.026 4.434 4.460 0.000 0.000 0.277 247 C C 2.348 177.274 174.990 -0.106 0.000 1.280 247 C CA 1.521 60.490 59.018 -0.081 0.000 1.744 247 C CB -1.529 26.174 27.740 -0.061 0.000 1.989 247 C HN 1.053 nan 8.230 nan 0.000 0.491 248 E N 0.587 120.735 120.200 -0.087 0.000 2.077 248 E HA -0.155 4.195 4.350 0.000 0.000 0.193 248 E C 2.316 178.840 176.600 -0.128 0.000 0.989 248 E CA 1.351 57.696 56.400 -0.091 0.000 0.800 248 E CB -0.274 29.390 29.700 -0.060 0.000 0.746 248 E HN 0.601 nan 8.360 nan 0.000 0.452 249 E N 0.102 120.220 120.200 -0.136 0.000 2.072 249 E HA -0.144 4.206 4.350 0.000 0.000 0.191 249 E C 2.023 178.440 176.600 -0.305 0.000 0.985 249 E CA 0.714 56.994 56.400 -0.200 0.000 0.801 249 E CB -0.264 29.334 29.700 -0.170 0.000 0.750 249 E HN 0.328 nan 8.360 nan 0.000 0.452 250 M N -0.141 119.314 119.600 -0.241 0.000 2.080 250 M HA -0.200 4.280 4.480 0.000 0.000 0.260 250 M C 1.936 178.052 176.300 -0.306 0.000 1.068 250 M CA 1.439 56.585 55.300 -0.257 0.000 1.109 250 M CB -0.003 32.482 32.600 -0.193 0.000 1.342 250 M HN 0.024 nan 8.290 nan 0.000 0.405 251 M N 0.150 119.578 119.600 -0.286 0.000 2.175 251 M HA -0.152 4.328 4.480 0.000 0.000 0.264 251 M C 1.917 178.017 176.300 -0.333 0.000 1.063 251 M CA 1.634 56.721 55.300 -0.355 0.000 1.119 251 M CB -1.112 31.317 32.600 -0.284 0.000 1.377 251 M HN 0.294 nan 8.290 nan 0.000 0.415 252 K N -0.195 120.043 120.400 -0.270 0.000 2.097 252 K HA -0.135 4.185 4.320 0.000 0.000 0.206 252 K C 2.142 178.559 176.600 -0.306 0.000 1.049 252 K CA 1.203 57.367 56.287 -0.204 0.000 0.933 252 K CB -0.035 32.383 32.500 -0.138 0.000 0.717 252 K HN 0.338 nan 8.250 nan 0.000 0.442 253 R N 0.095 120.234 120.500 -0.602 0.000 2.073 253 R HA -0.024 4.316 4.340 0.000 0.000 0.229 253 R C 2.406 178.667 176.300 -0.066 0.000 1.120 253 R CA 1.082 56.749 56.100 -0.722 0.000 0.967 253 R CB -0.325 29.435 30.300 -0.899 0.000 0.862 253 R HN 0.144 nan 8.270 nan 0.000 0.436 254 A N 1.355 124.089 122.820 -0.144 0.000 1.908 254 A HA -0.067 4.253 4.320 0.000 0.000 0.218 254 A C 1.452 179.053 177.584 0.027 0.000 1.181 254 A CA 0.976 52.969 52.037 -0.074 0.000 0.627 254 A CB -0.548 18.245 19.000 -0.345 0.000 0.818 254 A HN 0.056 nan 8.150 nan 0.000 0.445 258 K N 0.510 121.047 120.400 0.229 0.000 2.044 258 K HA -0.199 4.122 4.320 0.000 0.000 0.210 258 K C 1.321 178.020 176.600 0.165 0.000 1.049 258 K CA 1.910 58.316 56.287 0.198 0.000 0.927 258 K CB -0.121 32.526 32.500 0.244 0.000 0.713 258 K HN 0.421 nan 8.250 nan 0.000 0.443 259 E N 0.532 120.836 120.200 0.173 0.000 2.347 259 E HA -0.103 4.247 4.350 0.000 0.000 0.196 259 E C 1.888 178.573 176.600 0.142 0.000 1.008 259 E CA 0.632 57.116 56.400 0.140 0.000 0.852 259 E CB 0.093 29.871 29.700 0.130 0.000 0.783 259 E HN 0.425 nan 8.360 nan 0.000 0.505 260 L N -0.541 120.787 121.223 0.175 0.000 2.558 260 L HA 0.121 4.461 4.340 0.000 0.000 0.225 260 L C 1.382 178.398 176.870 0.243 0.000 1.128 260 L CA 0.461 55.420 54.840 0.198 0.000 0.868 260 L CB 0.008 42.189 42.059 0.203 0.000 1.006 260 L HN 0.194 nan 8.230 nan 0.000 0.454 261 G N 0.667 109.586 108.800 0.198 0.000 2.148 261 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 261 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 261 G C 0.390 175.432 174.900 0.237 0.000 0.981 261 G CA 0.284 45.507 45.100 0.204 0.000 0.670 261 G HN 0.251 nan 8.290 nan 0.000 0.528 262 V N -2.158 117.864 119.914 0.179 0.000 2.953 262 V HA 0.708 4.828 4.120 0.000 0.000 0.304 262 V C -0.030 176.118 176.094 0.091 0.000 1.073 262 V CA -0.861 61.495 62.300 0.094 0.000 1.064 262 V CB 1.199 33.022 31.823 -0.000 0.000 1.047 262 V HN 0.037 nan 8.190 nan 0.000 0.478 263 P HA 0.255 nan 4.420 nan 0.000 0.224 263 P C 0.138 177.476 177.300 0.064 0.000 1.157 263 P CA 0.804 63.957 63.100 0.089 0.000 0.799 263 P CB 0.526 32.308 31.700 0.137 0.000 0.809 264 I N -0.327 120.285 120.570 0.070 0.000 2.752 264 I HA 0.369 4.539 4.170 0.000 0.000 0.295 264 I C -1.094 175.028 176.117 0.010 0.000 1.219 264 I CA -1.580 59.729 61.300 0.015 0.000 1.030 264 I CB 2.302 40.296 38.000 -0.009 0.000 1.259 264 I HN -0.252 nan 8.210 nan 0.000 0.423 265 I N 4.305 124.860 120.570 -0.024 0.000 3.170 265 I HA 0.701 4.871 4.170 0.000 0.000 0.312 265 I C -0.912 175.195 176.117 -0.017 0.000 1.085 265 I CA -0.991 60.307 61.300 -0.004 0.000 0.999 265 I CB 2.185 40.203 38.000 0.029 0.000 1.233 265 I HN 0.697 nan 8.210 nan 0.000 0.467 266 M N 1.328 120.962 119.600 0.056 0.000 2.658 266 M HA 0.650 5.130 4.480 0.000 0.000 0.295 266 M C -1.510 174.894 176.300 0.173 0.000 1.248 266 M CA -0.588 54.778 55.300 0.110 0.000 0.843 266 M CB 2.280 35.006 32.600 0.209 0.000 1.749 266 M HN 0.787 nan 8.290 nan 0.000 0.464 267 H N -0.422 118.672 119.070 0.040 0.000 2.974 267 H HA 0.447 5.003 4.556 0.000 0.000 0.366 267 H C -1.988 173.378 175.328 0.063 0.000 1.155 267 H CA -0.499 55.565 56.048 0.027 0.000 1.186 267 H CB 1.799 31.560 29.762 -0.003 0.000 1.799 267 H HN 0.767 nan 8.280 nan 0.000 0.541 268 D N 4.832 124.957 120.400 -0.458 0.000 2.453 268 D HA 0.007 4.647 4.640 0.000 0.000 0.223 268 D C 0.751 176.729 176.300 -0.537 0.000 1.183 268 D CA -0.140 53.664 54.000 -0.327 0.000 0.933 268 D CB -0.126 40.523 40.800 -0.252 0.000 1.038 268 D HN 0.609 nan 8.370 nan 0.000 0.513 269 Y N 1.162 121.193 120.300 -0.449 0.000 2.293 269 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 269 Y C 1.345 176.952 175.900 -0.487 0.000 1.137 269 Y CA 0.886 58.739 58.100 -0.412 0.000 1.202 269 Y CB -0.495 37.803 38.460 -0.270 0.000 0.990 269 Y HN 0.232 nan 8.280 nan 0.000 0.537 270 L N 0.412 121.127 121.223 -0.847 0.000 2.162 270 L HA -0.040 4.300 4.340 0.000 0.000 0.205 270 L C 2.598 179.210 176.870 -0.431 0.000 1.086 270 L CA 1.462 55.829 54.840 -0.788 0.000 0.778 270 L CB -0.754 40.866 42.059 -0.732 0.000 0.928 270 L HN 0.418 nan 8.230 nan 0.000 0.446 271 T N -3.535 110.824 114.554 -0.325 0.000 2.978 271 T HA 0.008 4.358 4.350 0.000 0.000 0.262 271 T C 1.884 176.473 174.700 -0.185 0.000 1.063 271 T CA 0.788 62.759 62.100 -0.215 0.000 1.140 271 T CB -0.438 68.330 68.868 -0.167 0.000 0.886 271 T HN 0.309 nan 8.240 nan 0.000 0.470 272 G N 1.369 110.029 108.800 -0.233 0.000 2.395 272 G HA2 0.439 4.399 3.960 0.000 0.000 0.214 272 G HA3 0.439 4.399 3.960 0.000 0.000 0.214 272 G C 0.858 175.732 174.900 -0.043 0.000 1.177 272 G CA 0.238 45.282 45.100 -0.093 0.000 0.794 272 G HN 1.225 nan 8.290 nan 0.000 0.532 273 G N -1.981 106.739 108.800 -0.134 0.000 2.539 273 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 273 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 273 G C 0.117 174.963 174.900 -0.089 0.000 1.258 273 G CA -0.177 44.821 45.100 -0.170 0.000 0.846 273 G HN 0.078 nan 8.290 nan 0.000 0.647 274 F N 0.576 120.521 119.950 -0.007 0.000 2.171 274 F HA -0.006 4.521 4.527 0.000 0.000 0.300 274 F C 3.114 178.937 175.800 0.037 0.000 1.090 274 F CA 2.326 60.337 58.000 0.018 0.000 1.293 274 F CB -0.569 38.389 39.000 -0.070 0.000 1.013 274 F HN 0.550 nan 8.300 nan 0.000 0.486 275 T N -0.207 114.465 114.554 0.197 0.000 2.708 275 T HA -0.186 4.164 4.350 0.000 0.000 0.266 275 T C 2.325 177.070 174.700 0.076 0.000 1.037 275 T CA 1.423 63.595 62.100 0.120 0.000 1.146 275 T CB -0.708 68.209 68.868 0.082 0.000 0.865 275 T HN 0.279 nan 8.240 nan 0.000 0.435 276 A N 2.002 124.858 122.820 0.060 0.000 1.902 276 A HA -0.146 4.174 4.320 0.000 0.000 0.217 276 A C 2.273 179.820 177.584 -0.061 0.000 1.181 276 A CA 1.607 53.642 52.037 -0.003 0.000 0.623 276 A CB -0.809 18.203 19.000 0.021 0.000 0.818 276 A HN 0.538 nan 8.150 nan 0.000 0.443 277 N N -0.503 118.239 118.700 0.070 0.000 2.120 277 N HA -0.147 4.593 4.740 0.000 0.000 0.188 277 N C 1.637 177.169 175.510 0.038 0.000 1.024 277 N CA 2.062 55.152 53.050 0.066 0.000 0.852 277 N CB -0.171 38.475 38.487 0.265 0.000 1.003 277 N HN 0.439 nan 8.380 nan 0.000 0.424 278 T N 0.090 114.703 114.554 0.099 0.000 2.746 278 T HA -0.059 4.291 4.350 0.000 0.000 0.267 278 T C 2.125 176.844 174.700 0.033 0.000 1.039 278 T CA 1.239 63.391 62.100 0.085 0.000 1.142 278 T CB -0.324 68.615 68.868 0.119 0.000 0.866 278 T HN 0.202 nan 8.240 nan 0.000 0.444 279 S N 1.206 116.913 115.700 0.011 0.000 2.370 279 S HA -0.066 4.405 4.470 0.000 0.000 0.226 279 S C 1.930 176.526 174.600 -0.006 0.000 1.033 279 S CA 0.834 59.033 58.200 -0.003 0.000 1.011 279 S CB -0.487 62.697 63.200 -0.026 0.000 0.852 279 S HN 0.249 nan 8.310 nan 0.000 0.457 280 L N 1.675 122.855 121.223 -0.072 0.000 2.056 280 L HA 0.043 4.383 4.340 0.000 0.000 0.207 280 L C 2.365 179.242 176.870 0.011 0.000 1.078 280 L CA 1.792 56.585 54.840 -0.079 0.000 0.749 280 L CB -1.039 40.864 42.059 -0.261 0.000 0.901 280 L HN 0.247 nan 8.230 nan 0.000 0.433 281 A N -0.292 122.521 122.820 -0.012 0.000 1.908 281 A HA -0.214 4.106 4.320 0.000 0.000 0.218 281 A C 2.272 179.852 177.584 -0.007 0.000 1.181 281 A CA 2.175 54.205 52.037 -0.011 0.000 0.627 281 A CB -0.909 18.080 19.000 -0.018 0.000 0.818 281 A HN 0.501 nan 8.150 nan 0.000 0.445 282 I N -2.142 118.435 120.570 0.012 0.000 2.226 282 I HA -0.272 3.898 4.170 0.000 0.000 0.245 282 I C 2.445 178.572 176.117 0.017 0.000 1.100 282 I CA 1.747 63.049 61.300 0.004 0.000 1.374 282 I CB -0.387 37.621 38.000 0.014 0.000 1.057 282 I HN 0.546 nan 8.210 nan 0.000 0.413 283 Y N 0.865 121.140 120.300 -0.042 0.000 2.181 283 Y HA -0.322 4.228 4.550 0.000 0.000 0.288 283 Y C 2.698 178.589 175.900 -0.014 0.000 1.146 283 Y CA 1.628 59.712 58.100 -0.028 0.000 1.164 283 Y CB -0.391 38.048 38.460 -0.034 0.000 0.982 283 Y HN 0.186 nan 8.280 nan 0.000 0.515 284 C N 0.103 119.453 119.300 0.084 0.000 2.425 284 C HA -0.123 4.337 4.460 0.000 0.000 0.277 284 C C 2.746 177.711 174.990 -0.043 0.000 1.280 284 C CA 1.382 60.430 59.018 0.050 0.000 1.744 284 C CB -1.182 26.610 27.740 0.087 0.000 1.989 284 C HN 0.578 nan 8.230 nan 0.000 0.491 285 R N 1.784 122.204 120.500 -0.133 0.000 2.081 285 R HA -0.100 4.240 4.340 0.000 0.000 0.235 285 R C 1.480 177.700 176.300 -0.134 0.000 1.131 285 R CA 1.999 57.976 56.100 -0.205 0.000 0.960 285 R CB -0.858 29.333 30.300 -0.182 0.000 0.856 285 R HN 0.413 nan 8.270 nan 0.000 0.436 286 D N -0.365 119.935 120.400 -0.166 0.000 2.264 286 D HA -0.055 4.585 4.640 0.000 0.000 0.208 286 D C 0.527 176.701 176.300 -0.210 0.000 0.966 286 D CA 0.947 54.839 54.000 -0.181 0.000 0.864 286 D CB 0.014 40.686 40.800 -0.214 0.000 0.933 286 D HN 0.356 nan 8.370 nan 0.000 0.499 287 N N -1.003 117.539 118.700 -0.263 0.000 2.159 287 N HA 0.125 4.865 4.740 0.000 0.000 0.217 287 N C 0.812 176.291 175.510 -0.052 0.000 1.223 287 N CA 0.465 53.381 53.050 -0.223 0.000 0.896 287 N CB 1.950 40.158 38.487 -0.465 0.000 1.064 287 N HN 0.081 nan 8.380 nan 0.000 0.518 288 G N 1.713 110.541 108.800 0.046 0.000 2.176 288 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 288 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 288 G C -0.179 174.765 174.900 0.073 0.000 1.024 288 G CA 0.022 45.201 45.100 0.133 0.000 0.755 288 G HN 0.225 nan 8.290 nan 0.000 0.507 289 L N 0.005 121.316 121.223 0.147 0.000 2.307 289 L HA 0.565 4.905 4.340 0.000 0.000 0.282 289 L C 1.181 178.121 176.870 0.116 0.000 1.051 289 L CA -1.025 53.874 54.840 0.098 0.000 0.804 289 L CB 1.186 43.322 42.059 0.129 0.000 1.197 289 L HN 0.086 nan 8.230 nan 0.000 0.431 290 L N 3.576 124.782 121.223 -0.028 0.000 2.417 290 L HA 0.225 4.565 4.340 0.000 0.000 0.268 290 L C -0.443 176.370 176.870 -0.094 0.000 1.158 290 L CA -0.278 54.528 54.840 -0.057 0.000 0.819 290 L CB 0.927 42.888 42.059 -0.163 0.000 1.112 290 L HN 0.375 nan 8.230 nan 0.000 0.458 291 L N 2.656 123.792 121.223 -0.145 0.000 2.377 291 L HA 0.339 4.679 4.340 0.000 0.000 0.270 291 L C -0.597 176.082 176.870 -0.319 0.000 0.991 291 L CA -0.259 54.483 54.840 -0.165 0.000 0.851 291 L CB 1.010 43.025 42.059 -0.074 0.000 1.218 291 L HN 0.459 nan 8.230 nan 0.000 0.420 292 H N 5.368 124.128 119.070 -0.516 0.000 2.620 292 H HA 0.557 5.113 4.556 0.000 0.000 0.313 292 H C -0.809 174.389 175.328 -0.218 0.000 1.075 292 H CA -0.431 55.267 56.048 -0.584 0.000 1.397 292 H CB 0.740 29.866 29.762 -1.060 0.000 1.446 292 H HN 0.500 nan 8.280 nan 0.000 0.493 293 I N 5.773 126.003 120.570 -0.567 0.000 2.354 293 I HA 0.115 4.285 4.170 0.000 0.000 0.292 293 I C 0.160 176.116 176.117 -0.269 0.000 0.989 293 I CA -0.417 60.700 61.300 -0.304 0.000 1.188 293 I CB 0.900 38.712 38.000 -0.315 0.000 1.342 293 I HN 0.723 nan 8.210 nan 0.000 0.457 294 H N 7.411 126.401 119.070 -0.133 0.000 2.473 294 H HA 0.310 4.866 4.556 0.000 0.000 0.327 294 H C 0.367 175.657 175.328 -0.063 0.000 1.105 294 H CA -0.420 55.516 56.048 -0.186 0.000 1.280 294 H CB 1.431 31.117 29.762 -0.127 0.000 1.450 294 H HN 0.582 nan 8.280 nan 0.000 0.492 295 R N 3.084 123.371 120.500 -0.355 0.000 2.568 295 R HA 0.410 4.750 4.340 0.000 0.000 0.288 295 R C 0.157 176.467 176.300 0.016 0.000 1.077 295 R CA -0.429 55.654 56.100 -0.028 0.000 1.102 295 R CB -0.011 30.235 30.300 -0.090 0.000 1.278 295 R HN 0.372 nan 8.270 nan 0.000 0.560 296 A N 1.567 124.502 122.820 0.191 0.000 2.598 296 A HA 0.026 4.346 4.320 0.000 0.000 0.239 296 A C 0.955 178.534 177.584 -0.010 0.000 1.032 296 A CA 1.056 53.186 52.037 0.155 0.000 0.760 296 A CB -0.222 18.841 19.000 0.105 0.000 0.946 296 A HN 0.877 nan 8.150 nan 0.000 0.512 297 M N 0.352 119.930 119.600 -0.036 0.000 2.995 297 M HA -0.306 4.175 4.480 0.000 0.000 0.207 297 M C 1.032 177.263 176.300 -0.116 0.000 0.593 297 M CA 1.969 57.209 55.300 -0.099 0.000 0.791 297 M CB -2.034 30.494 32.600 -0.120 0.000 2.827 297 M HN 1.269 nan 8.290 nan 0.000 0.293 298 H N -0.660 118.338 119.070 -0.120 0.000 2.387 298 H HA 0.214 4.770 4.556 0.000 0.000 0.299 298 H C 1.725 177.019 175.328 -0.056 0.000 1.099 298 H CA 2.009 58.015 56.048 -0.069 0.000 1.315 298 H CB -0.571 29.175 29.762 -0.027 0.000 1.380 298 H HN 0.506 nan 8.280 nan 0.000 0.513 299 A N 1.143 123.402 122.820 -0.934 0.000 2.121 299 A HA -0.011 4.309 4.320 0.000 0.000 0.218 299 A C 2.481 179.916 177.584 -0.249 0.000 1.154 299 A CA 1.058 52.737 52.037 -0.596 0.000 0.679 299 A CB -0.733 17.901 19.000 -0.611 0.000 0.795 299 A HN 0.366 nan 8.150 nan 0.000 0.458 300 V N -0.207 119.594 119.914 -0.189 0.000 2.407 300 V HA -0.251 3.869 4.120 0.000 0.000 0.248 300 V C 2.216 178.282 176.094 -0.047 0.000 1.055 300 V CA 2.181 64.423 62.300 -0.097 0.000 1.049 300 V CB -0.496 31.277 31.823 -0.082 0.000 0.662 300 V HN 0.627 nan 8.190 nan 0.000 0.455 301 I N 0.452 120.998 120.570 -0.040 0.000 3.081 301 I HA -0.005 4.165 4.170 0.000 0.000 0.274 301 I C 1.665 177.802 176.117 0.035 0.000 1.178 301 I CA 1.038 62.343 61.300 0.008 0.000 1.460 301 I CB -0.055 37.960 38.000 0.024 0.000 1.137 301 I HN 0.454 nan 8.210 nan 0.000 0.443 302 D N -0.358 120.054 120.400 0.021 0.000 2.433 302 D HA -0.029 4.611 4.640 0.000 0.000 0.211 302 D C 1.820 178.126 176.300 0.009 0.000 1.114 302 D CA -0.044 53.984 54.000 0.047 0.000 0.837 302 D CB 0.032 40.914 40.800 0.137 0.000 0.984 302 D HN -0.043 nan 8.370 nan 0.000 0.505 303 R N 0.194 120.687 120.500 -0.012 0.000 2.075 303 R HA 0.066 4.406 4.340 0.000 0.000 0.226 303 R C 0.465 176.787 176.300 0.037 0.000 1.114 303 R CA 1.050 57.144 56.100 -0.010 0.000 0.972 303 R CB -0.039 30.234 30.300 -0.045 0.000 0.869 303 R HN 0.041 nan 8.270 nan 0.000 0.437 304 Q N 0.388 120.225 119.800 0.062 0.000 2.259 304 Q HA 0.090 4.430 4.340 0.000 0.000 0.249 304 Q C 0.220 176.291 176.000 0.120 0.000 0.914 304 Q CA -0.058 55.797 55.803 0.087 0.000 0.904 304 Q CB 1.490 30.284 28.738 0.094 0.000 1.213 304 Q HN 0.229 nan 8.270 nan 0.000 0.428 305 R N 2.198 122.767 120.500 0.116 0.000 2.148 305 R HA -0.126 4.214 4.340 0.000 0.000 0.227 305 R C 1.203 177.583 176.300 0.132 0.000 1.103 305 R CA 1.627 57.806 56.100 0.130 0.000 0.983 305 R CB 0.307 30.671 30.300 0.106 0.000 0.874 305 R HN 0.632 nan 8.270 nan 0.000 0.451 306 N N -1.288 117.495 118.700 0.138 0.000 2.388 306 N HA -0.087 4.653 4.740 0.000 0.000 0.176 306 N C -0.385 175.256 175.510 0.219 0.000 1.062 306 N CA 0.522 53.661 53.050 0.148 0.000 0.895 306 N CB 0.134 38.698 38.487 0.128 0.000 1.018 306 N HN 0.256 nan 8.380 nan 0.000 0.456 307 H N -1.349 117.800 119.070 0.132 0.000 3.029 307 H HA 0.577 5.133 4.556 0.000 0.000 0.358 307 H C 0.055 175.501 175.328 0.196 0.000 1.129 307 H CA 0.396 56.556 56.048 0.187 0.000 1.230 307 H CB 1.484 31.341 29.762 0.158 0.000 1.827 307 H HN 0.355 nan 8.280 nan 0.000 0.530 308 G N 2.401 111.172 108.800 -0.049 0.000 2.255 308 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 308 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 308 G C -1.556 173.372 174.900 0.046 0.000 1.307 308 G CA -0.332 44.773 45.100 0.007 0.000 1.162 308 G HN 0.645 nan 8.290 nan 0.000 0.494 309 I N 0.950 121.542 120.570 0.037 0.000 2.499 309 I HA 0.343 4.513 4.170 0.000 0.000 0.288 309 I C 0.229 176.429 176.117 0.138 0.000 1.048 309 I CA -0.905 60.438 61.300 0.070 0.000 1.062 309 I CB 1.991 40.003 38.000 0.020 0.000 1.238 309 I HN 0.667 nan 8.210 nan 0.000 0.426 310 H N 4.765 123.888 119.070 0.088 0.000 2.790 310 H HA 0.001 4.557 4.556 0.000 0.000 0.358 310 H C 0.444 175.879 175.328 0.178 0.000 1.103 310 H CA 0.666 56.812 56.048 0.163 0.000 1.426 310 H CB 1.020 30.879 29.762 0.162 0.000 1.424 310 H HN 0.653 nan 8.280 nan 0.000 0.599 311 F N 5.144 124.984 119.950 -0.184 0.000 2.250 311 F HA -0.210 4.317 4.527 0.000 0.000 0.301 311 F C 2.578 178.342 175.800 -0.060 0.000 1.077 311 F CA 1.605 59.498 58.000 -0.179 0.000 1.348 311 F CB -0.078 38.618 39.000 -0.507 0.000 1.040 311 F HN 0.674 nan 8.300 nan 0.000 0.509 312 R N -0.465 120.273 120.500 0.396 0.000 2.127 312 R HA -0.136 4.204 4.340 0.000 0.000 0.238 312 R C 1.784 178.100 176.300 0.027 0.000 1.134 312 R CA 1.974 58.237 56.100 0.271 0.000 0.975 312 R CB -1.474 29.122 30.300 0.492 0.000 0.865 312 R HN 0.291 nan 8.270 nan 0.000 0.447 313 V N 1.932 121.878 119.914 0.053 0.000 2.379 313 V HA -0.150 3.970 4.120 0.000 0.000 0.245 313 V C 2.486 178.606 176.094 0.042 0.000 1.044 313 V CA 1.465 63.780 62.300 0.025 0.000 1.036 313 V CB -0.413 31.406 31.823 -0.007 0.000 0.664 313 V HN 0.266 nan 8.190 nan 0.000 0.453 314 L N 0.235 121.440 121.223 -0.029 0.000 2.131 314 L HA -0.143 4.197 4.340 0.000 0.000 0.210 314 L C 2.662 179.419 176.870 -0.188 0.000 1.092 314 L CA 1.420 56.286 54.840 0.044 0.000 0.759 314 L CB -0.791 41.297 42.059 0.048 0.000 0.903 314 L HN 0.369 nan 8.230 nan 0.000 0.435 315 A N 0.222 122.647 122.820 -0.659 0.000 1.872 315 A HA -0.152 4.169 4.320 0.000 0.000 0.214 315 A C 2.349 179.829 177.584 -0.172 0.000 1.187 315 A CA 1.200 52.904 52.037 -0.554 0.000 0.614 315 A CB -0.235 18.356 19.000 -0.682 0.000 0.826 315 A HN 0.264 nan 8.150 nan 0.000 0.442 316 K N -0.078 120.312 120.400 -0.016 0.000 2.032 316 K HA -0.125 4.195 4.320 0.000 0.000 0.209 316 K C 2.310 178.983 176.600 0.121 0.000 1.048 316 K CA 1.229 57.637 56.287 0.202 0.000 0.927 316 K CB -0.376 32.255 32.500 0.219 0.000 0.712 316 K HN 0.431 nan 8.250 nan 0.000 0.441 317 A N 1.990 124.866 122.820 0.094 0.000 1.908 317 A HA -0.169 4.151 4.320 0.000 0.000 0.218 317 A C 2.078 179.684 177.584 0.037 0.000 1.181 317 A CA 1.161 53.228 52.037 0.050 0.000 0.627 317 A CB -0.596 18.501 19.000 0.161 0.000 0.818 317 A HN 0.259 nan 8.150 nan 0.000 0.445 318 L N -0.366 120.884 121.223 0.044 0.000 2.056 318 L HA -0.126 4.215 4.340 0.000 0.000 0.207 318 L C 2.469 179.223 176.870 -0.194 0.000 1.078 318 L CA 2.344 57.083 54.840 -0.169 0.000 0.749 318 L CB -0.875 40.803 42.059 -0.635 0.000 0.901 318 L HN 0.554 nan 8.230 nan 0.000 0.433 319 R N -0.487 119.885 120.500 -0.213 0.000 2.105 319 R HA -0.195 4.145 4.340 0.000 0.000 0.239 319 R C 2.320 178.488 176.300 -0.220 0.000 1.135 319 R CA 1.860 57.781 56.100 -0.298 0.000 0.967 319 R CB -0.123 29.833 30.300 -0.574 0.000 0.861 319 R HN 0.367 nan 8.270 nan 0.000 0.442 320 M N -0.884 118.607 119.600 -0.182 0.000 2.099 320 M HA -0.134 4.346 4.480 0.000 0.000 0.262 320 M C 2.523 178.733 176.300 -0.152 0.000 1.067 320 M CA 1.873 56.967 55.300 -0.343 0.000 1.124 320 M CB -0.290 31.821 32.600 -0.815 0.000 1.353 320 M HN 0.147 nan 8.290 nan 0.000 0.410 321 S N -0.374 115.290 115.700 -0.060 0.000 2.368 321 S HA 0.083 4.553 4.470 0.000 0.000 0.225 321 S C 0.837 175.472 174.600 0.059 0.000 1.030 321 S CA 1.260 59.520 58.200 0.101 0.000 0.999 321 S CB -0.346 63.000 63.200 0.243 0.000 0.844 321 S HN 0.668 nan 8.310 nan 0.000 0.459 322 G N -1.587 107.197 108.800 -0.027 0.000 2.957 322 G HA2 0.423 4.383 3.960 0.000 0.000 0.636 322 G HA3 0.423 4.383 3.960 0.000 0.000 0.636 322 G C -0.362 174.474 174.900 -0.108 0.000 1.401 322 G CA -0.444 44.617 45.100 -0.065 0.000 0.941 322 G HN 1.012 nan 8.290 nan 0.000 0.610 323 G N 0.563 109.277 108.800 -0.143 0.000 2.733 323 G HA2 0.588 4.548 3.960 0.000 0.000 0.297 323 G HA3 0.588 4.548 3.960 0.000 0.000 0.297 323 G C -0.089 174.726 174.900 -0.142 0.000 1.452 323 G CA 0.144 45.146 45.100 -0.163 0.000 0.940 323 G HN 0.350 nan 8.290 nan 0.000 0.547 324 D N -0.133 120.186 120.400 -0.136 0.000 2.213 324 D HA 0.063 4.703 4.640 0.000 0.000 0.205 324 D C 0.442 176.765 176.300 0.038 0.000 0.961 324 D CA 1.183 55.140 54.000 -0.071 0.000 0.853 324 D CB 0.273 41.020 40.800 -0.088 0.000 0.967 324 D HN 0.595 nan 8.370 nan 0.000 0.496 325 H N -1.048 117.888 119.070 -0.223 0.000 2.747 325 H HA 0.555 5.111 4.556 0.000 0.000 0.371 325 H C -1.159 173.960 175.328 -0.349 0.000 1.161 325 H CA -1.101 54.788 56.048 -0.265 0.000 1.167 325 H CB 2.683 32.265 29.762 -0.299 0.000 1.732 325 H HN -0.140 nan 8.280 nan 0.000 0.544 326 L N 1.754 122.888 121.223 -0.148 0.000 2.493 326 L HA 0.215 4.555 4.340 0.000 0.000 0.265 326 L C -0.894 175.927 176.870 -0.082 0.000 0.954 326 L CA -0.380 54.367 54.840 -0.155 0.000 0.844 326 L CB 1.548 43.525 42.059 -0.137 0.000 1.302 326 L HN 0.717 nan 8.230 nan 0.000 0.405 327 H N 2.752 121.689 119.070 -0.223 0.000 2.964 327 H HA 0.144 4.700 4.556 0.000 0.000 0.328 327 H C 0.385 175.616 175.328 -0.161 0.000 1.030 327 H CA 0.845 56.769 56.048 -0.207 0.000 1.445 327 H CB 0.973 30.542 29.762 -0.321 0.000 1.449 327 H HN 0.778 nan 8.280 nan 0.000 0.581 328 S N 1.910 117.611 115.700 0.001 0.000 2.526 328 S HA 0.291 4.761 4.470 0.000 0.000 0.220 328 S C 1.026 175.712 174.600 0.144 0.000 1.017 328 S CA 0.097 58.388 58.200 0.151 0.000 0.930 328 S CB 1.079 64.487 63.200 0.346 0.000 0.856 328 S HN 1.071 nan 8.310 nan 0.000 0.497 329 G N 0.994 109.809 108.800 0.026 0.000 2.707 329 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 329 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 329 G C 0.214 175.206 174.900 0.152 0.000 1.315 329 G CA 0.157 45.292 45.100 0.058 0.000 0.832 329 G HN 0.978 nan 8.290 nan 0.000 0.573 330 T N -2.874 111.730 114.554 0.084 0.000 2.958 330 T HA 0.652 5.002 4.350 0.000 0.000 0.256 330 T C 2.085 176.829 174.700 0.074 0.000 0.983 330 T CA 1.875 64.031 62.100 0.092 0.000 0.924 330 T CB 0.370 69.190 68.868 -0.081 0.000 1.136 330 T HN 2.775 nan 8.240 nan 0.000 0.506 331 A N 1.244 124.087 122.820 0.038 0.000 1.693 331 A HA -0.286 4.034 4.320 0.000 0.000 0.227 331 A C 1.826 179.418 177.584 0.013 0.000 0.457 331 A CA 2.599 54.648 52.037 0.019 0.000 1.106 331 A CB -2.317 16.685 19.000 0.004 0.000 1.453 331 A HN 1.505 nan 8.150 nan 0.000 0.714 332 V N -1.910 117.984 119.914 -0.033 0.000 3.650 332 V HA 0.610 4.730 4.120 0.000 0.000 0.271 332 V C 1.405 177.415 176.094 -0.140 0.000 1.281 332 V CA 1.117 63.380 62.300 -0.061 0.000 1.120 332 V CB -0.654 31.118 31.823 -0.085 0.000 0.856 332 V HN 1.650 nan 8.190 nan 0.000 0.443 333 G N 1.308 109.984 108.800 -0.205 0.000 2.574 333 G HA2 0.290 4.250 3.960 0.000 0.000 0.248 333 G HA3 0.290 4.250 3.960 0.000 0.000 0.248 333 G C 0.723 175.353 174.900 -0.449 0.000 1.422 333 G CA 0.043 44.951 45.100 -0.320 0.000 1.051 333 G HN 0.479 nan 8.290 nan 0.000 0.560 334 K N -1.242 118.660 120.400 -0.830 0.000 2.366 334 K HA 0.162 4.482 4.320 0.000 0.000 0.198 334 K C 0.156 176.551 176.600 -0.341 0.000 1.044 334 K CA 0.328 56.077 56.287 -0.896 0.000 0.973 334 K CB -0.209 31.732 32.500 -0.931 0.000 0.767 334 K HN 0.174 nan 8.250 nan 0.000 0.475 335 L N 1.900 122.982 121.223 -0.234 0.000 2.331 335 L HA 0.301 4.641 4.340 0.000 0.000 0.275 335 L C -0.056 176.774 176.870 -0.066 0.000 1.022 335 L CA -0.914 53.848 54.840 -0.131 0.000 0.812 335 L CB 1.764 43.762 42.059 -0.102 0.000 1.257 335 L HN 0.102 nan 8.230 nan 0.000 0.435 336 E N 1.068 121.244 120.200 -0.039 0.000 2.392 336 E HA 0.462 4.812 4.350 0.000 0.000 0.264 336 E C -0.254 176.369 176.600 0.038 0.000 1.024 336 E CA 0.072 56.477 56.400 0.008 0.000 0.903 336 E CB 0.699 30.402 29.700 0.005 0.000 0.963 336 E HN 0.762 nan 8.360 nan 0.000 0.432 337 G N 4.304 113.139 108.800 0.058 0.000 2.213 337 G HA2 -0.067 3.893 3.960 0.000 0.000 0.249 337 G HA3 -0.067 3.893 3.960 0.000 0.000 0.249 337 G C -0.825 174.104 174.900 0.049 0.000 2.618 337 G CA -0.782 44.369 45.100 0.084 0.000 0.788 337 G HN 0.503 nan 8.290 nan 0.000 0.498 338 E N 2.046 122.268 120.200 0.037 0.000 2.437 338 E HA 0.067 4.418 4.350 0.000 0.000 0.263 338 E C 1.567 178.142 176.600 -0.041 0.000 1.030 338 E CA -0.452 55.953 56.400 0.008 0.000 0.934 338 E CB 0.771 30.479 29.700 0.014 0.000 0.943 338 E HN 0.569 nan 8.360 nan 0.000 0.444 339 R N 2.834 123.308 120.500 -0.044 0.000 2.094 339 R HA -0.200 4.140 4.340 0.000 0.000 0.239 339 R C 1.488 177.712 176.300 -0.126 0.000 1.137 339 R CA 1.769 57.819 56.100 -0.083 0.000 0.943 339 R CB 0.007 30.270 30.300 -0.060 0.000 0.850 339 R HN 0.504 nan 8.270 nan 0.000 0.433 340 E N 0.019 120.156 120.200 -0.104 0.000 2.106 340 E HA -0.109 4.241 4.350 0.000 0.000 0.192 340 E C 2.089 178.579 176.600 -0.183 0.000 0.984 340 E CA 1.094 57.422 56.400 -0.120 0.000 0.806 340 E CB -0.113 29.537 29.700 -0.083 0.000 0.750 340 E HN 0.246 nan 8.360 nan 0.000 0.458 341 V N 1.097 120.887 119.914 -0.208 0.000 2.379 341 V HA -0.192 3.928 4.120 0.000 0.000 0.245 341 V C 2.338 177.971 176.094 -0.767 0.000 1.044 341 V CA 1.942 64.010 62.300 -0.388 0.000 1.036 341 V CB -0.935 30.762 31.823 -0.210 0.000 0.664 341 V HN 0.237 nan 8.190 nan 0.000 0.453 342 T N 0.740 115.020 114.554 -0.456 0.000 2.684 342 T HA -0.189 4.161 4.350 0.000 0.000 0.267 342 T C 1.920 176.471 174.700 -0.249 0.000 1.036 342 T CA 1.667 63.591 62.100 -0.293 0.000 1.148 342 T CB -0.365 68.441 68.868 -0.102 0.000 0.863 342 T HN 0.287 nan 8.240 nan 0.000 0.436 343 L N 1.427 122.496 121.223 -0.257 0.000 2.083 343 L HA -0.144 4.196 4.340 0.000 0.000 0.209 343 L C 2.933 179.735 176.870 -0.113 0.000 1.083 343 L CA 1.487 56.213 54.840 -0.190 0.000 0.752 343 L CB -0.676 41.281 42.059 -0.170 0.000 0.899 343 L HN 0.421 nan 8.230 nan 0.000 0.433 344 S N -0.187 115.406 115.700 -0.178 0.000 2.382 344 S HA -0.180 4.290 4.470 0.000 0.000 0.228 344 S C 1.946 176.604 174.600 0.097 0.000 1.027 344 S CA 0.944 59.096 58.200 -0.079 0.000 0.991 344 S CB -0.883 62.240 63.200 -0.128 0.000 0.823 344 S HN 0.407 nan 8.310 nan 0.000 0.469 345 F N 1.466 121.498 119.950 0.137 0.000 2.134 345 F HA -0.059 4.468 4.527 0.000 0.000 0.299 345 F C 2.709 178.583 175.800 0.123 0.000 1.097 345 F CA 0.714 58.817 58.000 0.173 0.000 1.264 345 F CB -0.579 38.593 39.000 0.286 0.000 1.001 345 F HN 0.105 nan 8.300 nan 0.000 0.479 346 V N 0.390 120.466 119.914 0.270 0.000 2.287 346 V HA -0.317 3.803 4.120 0.000 0.000 0.248 346 V C 1.835 178.005 176.094 0.127 0.000 1.053 346 V CA 2.155 64.565 62.300 0.184 0.000 1.027 346 V CB -0.526 31.358 31.823 0.103 0.000 0.646 346 V HN 0.277 nan 8.190 nan 0.000 0.447 347 D N -0.142 120.322 120.400 0.106 0.000 2.117 347 D HA -0.093 4.547 4.640 0.000 0.000 0.198 347 D C 2.119 178.502 176.300 0.139 0.000 0.982 347 D CA 1.082 55.142 54.000 0.101 0.000 0.828 347 D CB -0.240 40.609 40.800 0.082 0.000 0.967 347 D HN 0.339 nan 8.370 nan 0.000 0.464 348 L N 0.588 121.923 121.223 0.187 0.000 2.141 348 L HA -0.080 4.260 4.340 0.000 0.000 0.209 348 L C 2.501 179.442 176.870 0.117 0.000 1.094 348 L CA 0.825 55.827 54.840 0.269 0.000 0.763 348 L CB -0.345 41.898 42.059 0.307 0.000 0.908 348 L HN 0.125 nan 8.230 nan 0.000 0.437 349 M N -1.989 117.626 119.600 0.025 0.000 2.435 349 M HA -0.004 4.476 4.480 0.000 0.000 0.265 349 M C 2.054 178.229 176.300 -0.207 0.000 1.104 349 M CA 1.258 56.465 55.300 -0.154 0.000 1.140 349 M CB -0.055 32.498 32.600 -0.078 0.000 1.372 349 M HN -0.026 nan 8.290 nan 0.000 0.456 350 R N 0.703 121.154 120.500 -0.082 0.000 2.146 350 R HA 0.185 4.525 4.340 0.000 0.000 0.206 350 R C -0.140 176.129 176.300 -0.052 0.000 1.049 350 R CA 0.300 56.364 56.100 -0.060 0.000 1.029 350 R CB 0.133 30.442 30.300 0.016 0.000 0.949 350 R HN 0.390 nan 8.270 nan 0.000 0.471 351 D N 0.218 120.621 120.400 0.005 0.000 2.348 351 D HA 0.005 4.645 4.640 0.000 0.000 0.249 351 D C 0.307 176.701 176.300 0.157 0.000 1.110 351 D CA -0.071 53.984 54.000 0.091 0.000 0.967 351 D CB 1.061 41.948 40.800 0.146 0.000 1.139 351 D HN -0.116 nan 8.370 nan 0.000 0.466 352 D N -1.208 119.322 120.400 0.217 0.000 2.305 352 D HA -0.061 4.579 4.640 0.000 0.000 0.206 352 D C -0.738 175.835 176.300 0.456 0.000 0.974 352 D CA 0.513 54.701 54.000 0.314 0.000 0.871 352 D CB 0.253 41.185 40.800 0.220 0.000 0.947 352 D HN 0.304 nan 8.370 nan 0.000 0.516 353 Y N -0.393 120.039 120.300 0.219 0.000 2.358 353 Y HA 0.419 4.969 4.550 0.000 0.000 0.324 353 Y C -1.723 174.259 175.900 0.135 0.000 1.123 353 Y CA -0.950 57.239 58.100 0.149 0.000 1.067 353 Y CB 1.515 40.029 38.460 0.089 0.000 1.230 353 Y HN -0.345 nan 8.280 nan 0.000 0.429 354 V N 6.046 125.895 119.914 -0.108 0.000 2.443 354 V HA 0.332 4.452 4.120 0.000 0.000 0.293 354 V C -0.451 175.537 176.094 -0.177 0.000 1.021 354 V CA -0.954 61.329 62.300 -0.030 0.000 0.848 354 V CB 1.520 33.381 31.823 0.063 0.000 0.998 354 V HN 0.706 nan 8.190 nan 0.000 0.424 355 E N 2.876 123.045 120.200 -0.052 0.000 2.366 355 E HA 0.177 4.527 4.350 0.000 0.000 0.266 355 E C -0.013 176.568 176.600 -0.031 0.000 1.051 355 E CA -0.547 55.828 56.400 -0.042 0.000 0.884 355 E CB 1.365 31.112 29.700 0.079 0.000 1.006 355 E HN 0.524 nan 8.360 nan 0.000 0.417 356 K N 2.049 122.433 120.400 -0.027 0.000 2.550 356 K HA -0.129 4.191 4.320 0.000 0.000 0.280 356 K C -0.640 175.934 176.600 -0.043 0.000 0.987 356 K CA 0.742 57.013 56.287 -0.026 0.000 1.048 356 K CB 0.326 32.819 32.500 -0.011 0.000 0.879 356 K HN 0.340 nan 8.250 nan 0.000 0.491 357 D N 3.790 124.143 120.400 -0.078 0.000 2.318 357 D HA 0.131 4.771 4.640 0.000 0.000 0.233 357 D C 0.286 176.493 176.300 -0.154 0.000 1.348 357 D CA -0.461 53.485 54.000 -0.090 0.000 0.983 357 D CB 0.631 41.397 40.800 -0.057 0.000 1.416 357 D HN 0.501 nan 8.370 nan 0.000 0.558 358 R N 0.827 121.210 120.500 -0.194 0.000 2.152 358 R HA -0.080 4.260 4.340 0.000 0.000 0.232 358 R C 1.862 178.025 176.300 -0.228 0.000 1.117 358 R CA 1.216 57.139 56.100 -0.296 0.000 0.981 358 R CB -0.734 29.407 30.300 -0.264 0.000 0.870 358 R HN 0.490 nan 8.270 nan 0.000 0.451 359 S N 0.433 116.047 115.700 -0.145 0.000 2.474 359 S HA -0.059 4.411 4.470 0.000 0.000 0.235 359 S C 1.659 176.197 174.600 -0.103 0.000 0.997 359 S CA 0.636 58.772 58.200 -0.107 0.000 0.949 359 S CB -0.055 63.100 63.200 -0.074 0.000 0.766 359 S HN 0.303 nan 8.310 nan 0.000 0.517 360 R N 0.318 120.749 120.500 -0.116 0.000 2.362 360 R HA 0.321 4.661 4.340 0.000 0.000 0.227 360 R C 1.376 177.605 176.300 -0.118 0.000 0.905 360 R CA 0.361 56.400 56.100 -0.102 0.000 1.067 360 R CB 0.122 30.373 30.300 -0.081 0.000 1.078 360 R HN 0.528 nan 8.270 nan 0.000 0.516 361 G N 1.849 110.544 108.800 -0.175 0.000 2.143 361 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 361 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 361 G C 0.102 174.928 174.900 -0.123 0.000 0.991 361 G CA -0.165 44.819 45.100 -0.192 0.000 0.689 361 G HN 0.260 nan 8.290 nan 0.000 0.522 362 I N 0.793 121.275 120.570 -0.146 0.000 2.287 362 I HA 0.325 4.495 4.170 0.000 0.000 0.290 362 I C 1.225 177.268 176.117 -0.123 0.000 1.069 362 I CA -0.905 60.372 61.300 -0.039 0.000 1.237 362 I CB 0.464 38.454 38.000 -0.017 0.000 1.418 362 I HN 0.066 nan 8.210 nan 0.000 0.481 363 Y N 5.140 125.303 120.300 -0.228 0.000 2.475 363 Y HA 0.153 4.703 4.550 0.000 0.000 0.289 363 Y C 0.247 175.778 175.900 -0.614 0.000 1.121 363 Y CA 0.580 58.403 58.100 -0.462 0.000 1.257 363 Y CB 0.053 38.077 38.460 -0.727 0.000 1.026 363 Y HN 0.310 nan 8.280 nan 0.000 0.555 364 F N -1.704 118.343 119.950 0.160 0.000 2.588 364 F HA 0.372 4.899 4.527 0.000 0.000 0.310 364 F C 0.199 175.975 175.800 -0.040 0.000 1.082 364 F CA -1.853 56.185 58.000 0.063 0.000 0.929 364 F CB 0.960 39.989 39.000 0.049 0.000 1.254 364 F HN -0.492 nan 8.300 nan 0.000 0.455 365 T N 1.864 116.484 114.554 0.111 0.000 2.888 365 T HA 0.206 4.556 4.350 0.000 0.000 0.301 365 T C -0.365 174.218 174.700 -0.195 0.000 1.001 365 T CA 0.061 62.097 62.100 -0.107 0.000 1.147 365 T CB 0.467 69.243 68.868 -0.154 0.000 0.931 365 T HN 0.417 nan 8.240 nan 0.000 0.541 366 Q N 2.795 122.397 119.800 -0.330 0.000 2.341 366 Q HA 0.326 4.666 4.340 0.000 0.000 0.268 366 Q C -1.387 174.278 176.000 -0.559 0.000 1.013 366 Q CA -0.647 54.898 55.803 -0.431 0.000 0.798 366 Q CB 1.169 29.684 28.738 -0.372 0.000 1.253 366 Q HN 0.500 nan 8.270 nan 0.000 0.457 367 D N 3.888 123.998 120.400 -0.484 0.000 2.381 367 D HA 0.262 4.902 4.640 0.000 0.000 0.235 367 D C -1.081 175.079 176.300 -0.234 0.000 1.068 367 D CA -0.239 53.646 54.000 -0.192 0.000 0.832 367 D CB 0.454 41.271 40.800 0.029 0.000 1.101 367 D HN 0.470 nan 8.370 nan 0.000 0.515 371 M N 4.032 123.715 119.600 0.139 0.000 2.260 371 M HA 0.263 4.743 4.480 0.000 0.000 0.348 371 M C -2.687 173.598 176.300 -0.025 0.000 1.342 371 M CA -1.032 54.311 55.300 0.072 0.000 1.040 371 M CB -0.328 32.353 32.600 0.134 0.000 1.810 371 M HN -0.145 nan 8.290 nan 0.000 0.453 372 P HA 0.153 nan 4.420 nan 0.000 0.266 372 P C -0.419 176.789 177.300 -0.153 0.000 1.193 372 P CA 0.047 63.106 63.100 -0.068 0.000 0.770 372 P CB 0.267 31.936 31.700 -0.051 0.000 0.836 373 G N 1.134 109.862 108.800 -0.121 0.000 2.444 373 G HA2 0.423 4.383 3.960 0.000 0.000 0.268 373 G HA3 0.423 4.383 3.960 0.000 0.000 0.268 373 G C -0.715 174.110 174.900 -0.124 0.000 1.203 373 G CA -0.375 44.629 45.100 -0.160 0.000 0.835 373 G HN 0.353 nan 8.290 nan 0.000 0.543 374 V N 3.256 123.077 119.914 -0.155 0.000 2.427 374 V HA 0.304 4.424 4.120 0.000 0.000 0.286 374 V C 0.559 176.618 176.094 -0.058 0.000 1.034 374 V CA -0.673 61.560 62.300 -0.110 0.000 0.893 374 V CB 1.583 33.307 31.823 -0.166 0.000 0.982 374 V HN 0.844 nan 8.190 nan 0.000 0.452 375 M N 8.677 128.265 119.600 -0.021 0.000 2.227 375 M HA 0.286 4.766 4.480 0.000 0.000 0.349 375 M C -2.296 173.942 176.300 -0.104 0.000 1.443 375 M CA -1.329 53.935 55.300 -0.060 0.000 1.110 375 M CB 1.089 33.620 32.600 -0.115 0.000 1.773 375 M HN 0.389 nan 8.290 nan 0.000 0.463 376 P HA 0.144 nan 4.420 nan 0.000 0.275 376 P C -1.297 175.858 177.300 -0.242 0.000 1.227 376 P CA -0.288 62.778 63.100 -0.056 0.000 0.781 376 P CB 0.884 32.674 31.700 0.149 0.000 0.906 377 V N 2.531 122.269 119.914 -0.293 0.000 2.407 377 V HA 0.522 4.642 4.120 0.000 0.000 0.291 377 V C 0.355 176.159 176.094 -0.484 0.000 1.018 377 V CA -0.829 61.200 62.300 -0.452 0.000 0.842 377 V CB 1.317 32.817 31.823 -0.539 0.000 0.996 377 V HN 0.693 nan 8.190 nan 0.000 0.426 378 A N 3.790 126.263 122.820 -0.579 0.000 2.260 378 A HA 0.829 5.149 4.320 0.000 0.000 0.308 378 A C 0.013 177.350 177.584 -0.412 0.000 1.254 378 A CA -0.255 51.493 52.037 -0.483 0.000 0.874 378 A CB 1.027 19.605 19.000 -0.703 0.000 1.153 378 A HN 0.857 nan 8.150 nan 0.000 0.527 379 S N 1.630 117.161 115.700 -0.282 0.000 2.533 379 S HA 0.747 5.217 4.470 0.000 0.000 0.271 379 S C -0.545 173.960 174.600 -0.160 0.000 1.143 379 S CA 0.384 58.445 58.200 -0.232 0.000 0.891 379 S CB 1.296 64.440 63.200 -0.093 0.000 1.105 379 S HN 2.583 nan 8.310 nan 0.000 0.468 380 G N 1.771 110.454 108.800 -0.194 0.000 3.071 380 G HA2 0.451 4.411 3.960 0.000 0.000 0.620 380 G HA3 0.451 4.411 3.960 0.000 0.000 0.620 380 G C 0.810 175.552 174.900 -0.262 0.000 1.204 380 G CA 0.293 45.289 45.100 -0.172 0.000 1.200 380 G HN 2.132 nan 8.290 nan 0.000 0.530 381 G N 0.397 109.065 108.800 -0.220 0.000 2.198 381 G HA2 -0.033 3.927 3.960 0.000 0.000 0.260 381 G HA3 -0.033 3.927 3.960 0.000 0.000 0.260 381 G C 0.639 175.512 174.900 -0.045 0.000 1.025 381 G CA 1.028 45.991 45.100 -0.228 0.000 0.769 381 G HN 2.282 nan 8.290 nan 0.000 0.507 382 I N -2.009 118.508 120.570 -0.087 0.000 2.577 382 I HA 0.950 5.120 4.170 0.000 0.000 0.305 382 I C 0.248 176.588 176.117 0.370 0.000 0.986 382 I CA -1.243 60.084 61.300 0.043 0.000 1.189 382 I CB 1.541 39.405 38.000 -0.226 0.000 1.355 382 I HN 0.348 nan 8.210 nan 0.000 0.476 383 H N 1.534 120.997 119.070 0.654 0.000 2.947 383 H HA 0.439 4.995 4.556 0.000 0.000 0.290 383 H C 0.621 176.079 175.328 0.217 0.000 1.430 383 H CA -0.404 55.794 56.048 0.250 0.000 1.189 383 H CB 0.584 30.206 29.762 -0.234 0.000 1.875 383 H HN 0.357 nan 8.280 nan 0.000 0.568 384 V N -2.815 117.234 119.914 0.225 0.000 2.453 384 V HA -0.239 3.881 4.120 0.000 0.000 0.252 384 V C 1.293 177.373 176.094 -0.023 0.000 1.068 384 V CA 1.827 64.107 62.300 -0.033 0.000 1.070 384 V CB -1.225 30.489 31.823 -0.181 0.000 0.664 384 V HN 0.772 nan 8.190 nan 0.000 0.461 385 W N -0.249 121.176 121.300 0.207 0.000 2.595 385 W HA 0.059 4.719 4.660 0.000 0.000 0.257 385 W C 2.573 179.050 176.519 -0.069 0.000 1.267 385 W CA 1.043 58.416 57.345 0.046 0.000 1.300 385 W CB -0.410 29.105 29.460 0.093 0.000 1.120 385 W HN 0.361 nan 8.180 nan 0.000 0.618 386 H N -0.812 118.369 119.070 0.185 0.000 2.548 386 H HA 0.023 4.579 4.556 0.000 0.000 0.268 386 H C 1.861 177.285 175.328 0.159 0.000 0.975 386 H CA 0.926 57.048 56.048 0.123 0.000 1.195 386 H CB -0.359 29.424 29.762 0.035 0.000 1.397 386 H HN 0.181 nan 8.280 nan 0.000 0.572 387 M N 1.696 121.444 119.600 0.248 0.000 2.082 387 M HA -0.081 4.399 4.480 0.000 0.000 0.258 387 M C -0.948 175.452 176.300 0.165 0.000 1.069 387 M CA 1.682 57.100 55.300 0.197 0.000 1.102 387 M CB -0.872 31.777 32.600 0.083 0.000 1.336 387 M HN 0.058 nan 8.290 nan 0.000 0.404 388 P HA -0.059 nan 4.420 nan 0.000 0.216 388 P C 1.116 178.496 177.300 0.134 0.000 1.153 388 P CA 2.148 65.321 63.100 0.121 0.000 0.848 388 P CB -0.386 31.383 31.700 0.116 0.000 0.787 389 A N -0.572 122.344 122.820 0.160 0.000 1.902 389 A HA -0.153 4.167 4.320 0.000 0.000 0.217 389 A C 2.233 179.912 177.584 0.159 0.000 1.181 389 A CA 1.422 53.545 52.037 0.144 0.000 0.623 389 A CB -1.651 17.446 19.000 0.163 0.000 0.818 389 A HN 0.109 nan 8.150 nan 0.000 0.443 390 L N -0.609 120.744 121.223 0.218 0.000 2.027 390 L HA -0.149 4.191 4.340 0.000 0.000 0.206 390 L C 2.510 179.576 176.870 0.327 0.000 1.074 390 L CA 1.093 56.124 54.840 0.319 0.000 0.745 390 L CB -0.623 41.595 42.059 0.265 0.000 0.898 390 L HN 0.234 nan 8.230 nan 0.000 0.433 391 V N -0.368 119.672 119.914 0.211 0.000 2.407 391 V HA -0.266 3.854 4.120 0.000 0.000 0.248 391 V C 2.546 178.721 176.094 0.135 0.000 1.055 391 V CA 1.755 64.155 62.300 0.167 0.000 1.049 391 V CB -0.516 31.376 31.823 0.115 0.000 0.662 391 V HN 0.479 nan 8.190 nan 0.000 0.455 392 E N 0.057 120.320 120.200 0.105 0.000 2.072 392 E HA -0.183 4.167 4.350 0.000 0.000 0.191 392 E C 2.196 178.805 176.600 0.014 0.000 0.985 392 E CA 1.445 57.879 56.400 0.057 0.000 0.801 392 E CB -0.050 29.678 29.700 0.048 0.000 0.750 392 E HN 0.613 nan 8.360 nan 0.000 0.452 393 I N -0.410 120.150 120.570 -0.017 0.000 2.193 393 I HA -0.232 3.938 4.170 0.000 0.000 0.240 393 I C 1.896 177.846 176.117 -0.278 0.000 1.084 393 I CA 1.083 62.249 61.300 -0.222 0.000 1.365 393 I CB -0.176 37.566 38.000 -0.429 0.000 1.064 393 I HN 0.040 nan 8.210 nan 0.000 0.410 394 F N 0.393 120.354 119.950 0.020 0.000 2.619 394 F HA 0.308 4.835 4.527 0.000 0.000 0.293 394 F C 1.663 177.476 175.800 0.021 0.000 1.119 394 F CA 0.572 58.582 58.000 0.017 0.000 1.445 394 F CB -0.584 38.421 39.000 0.009 0.000 1.119 394 F HN 0.158 nan 8.300 nan 0.000 0.573 395 G N 0.832 109.743 108.800 0.186 0.000 2.601 395 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 395 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 395 G C 0.293 175.273 174.900 0.133 0.000 1.294 395 G CA 0.252 45.428 45.100 0.127 0.000 0.912 395 G HN 0.183 nan 8.290 nan 0.000 0.574 396 D N 0.567 121.025 120.400 0.097 0.000 2.234 396 D HA 0.077 4.717 4.640 0.000 0.000 0.205 396 D C 0.899 177.242 176.300 0.073 0.000 0.962 396 D CA 1.151 55.199 54.000 0.081 0.000 0.855 396 D CB -0.111 40.734 40.800 0.074 0.000 0.951 396 D HN 0.365 nan 8.370 nan 0.000 0.500 397 D N 0.839 121.289 120.400 0.083 0.000 2.619 397 D HA 0.469 5.109 4.640 0.000 0.000 0.224 397 D C -0.310 176.017 176.300 0.045 0.000 1.133 397 D CA 0.106 54.144 54.000 0.062 0.000 1.017 397 D CB 0.149 40.990 40.800 0.067 0.000 1.077 397 D HN 0.024 nan 8.370 nan 0.000 0.503 398 A N 0.169 122.982 122.820 -0.013 0.000 2.601 398 A HA 0.581 4.901 4.320 0.000 0.000 0.291 398 A C -1.057 176.424 177.584 -0.173 0.000 1.075 398 A CA -0.709 51.249 52.037 -0.131 0.000 0.671 398 A CB 1.139 20.009 19.000 -0.217 0.000 1.277 398 A HN 0.362 nan 8.150 nan 0.000 0.417 399 C N 1.018 120.155 119.300 -0.272 0.000 2.351 399 C HA 0.702 5.162 4.460 0.000 0.000 0.326 399 C C -0.190 174.637 174.990 -0.272 0.000 1.272 399 C CA -0.481 58.421 59.018 -0.194 0.000 1.650 399 C CB -0.226 27.397 27.740 -0.196 0.000 2.257 399 C HN 0.630 nan 8.230 nan 0.000 0.505 400 L N 3.563 124.687 121.223 -0.164 0.000 2.305 400 L HA 0.485 4.825 4.340 0.000 0.000 0.284 400 L C -0.158 176.565 176.870 -0.245 0.000 1.013 400 L CA -0.138 54.551 54.840 -0.252 0.000 0.819 400 L CB 0.780 42.811 42.059 -0.047 0.000 1.227 400 L HN 0.658 nan 8.230 nan 0.000 0.417 401 Q N 3.630 123.140 119.800 -0.483 0.000 2.322 401 Q HA 0.525 4.865 4.340 0.000 0.000 0.265 401 Q C -1.482 174.164 176.000 -0.589 0.000 0.985 401 Q CA -0.439 55.165 55.803 -0.332 0.000 0.849 401 Q CB 2.429 31.050 28.738 -0.196 0.000 1.274 401 Q HN 0.426 nan 8.270 nan 0.000 0.449 402 F N 0.926 120.851 119.950 -0.042 0.000 2.532 402 F HA 0.341 4.868 4.527 0.000 0.000 0.365 402 F C 0.883 176.665 175.800 -0.031 0.000 1.112 402 F CA -0.691 57.284 58.000 -0.042 0.000 1.082 402 F CB 1.270 40.249 39.000 -0.034 0.000 1.319 402 F HN 0.734 nan 8.300 nan 0.000 0.457 403 G N 1.543 110.387 108.800 0.073 0.000 2.658 403 G HA2 0.055 4.015 3.960 0.000 0.000 0.217 403 G HA3 0.055 4.015 3.960 0.000 0.000 0.217 403 G C 1.780 176.729 174.900 0.082 0.000 1.319 403 G CA 0.605 45.740 45.100 0.059 0.000 0.885 403 G HN 0.735 nan 8.290 nan 0.000 0.553 404 G N 0.721 109.560 108.800 0.065 0.000 2.469 404 G HA2 -0.001 3.959 3.960 0.000 0.000 0.220 404 G HA3 -0.001 3.959 3.960 0.000 0.000 0.220 404 G C 1.689 176.630 174.900 0.069 0.000 1.136 404 G CA 1.430 46.583 45.100 0.088 0.000 0.759 404 G HN 0.737 nan 8.290 nan 0.000 0.562 405 G N -0.923 107.861 108.800 -0.027 0.000 2.708 405 G HA2 0.145 4.105 3.960 0.000 0.000 0.210 405 G HA3 0.145 4.105 3.960 0.000 0.000 0.210 405 G C 1.444 176.418 174.900 0.124 0.000 1.141 405 G CA 1.579 46.573 45.100 -0.177 0.000 0.788 405 G HN 0.430 nan 8.290 nan 0.000 0.531 406 T N 0.127 114.798 114.554 0.196 0.000 3.138 406 T HA 0.100 4.450 4.350 0.000 0.000 0.245 406 T C 1.935 176.763 174.700 0.214 0.000 0.982 406 T CA -0.114 62.101 62.100 0.191 0.000 1.134 406 T CB -0.013 68.921 68.868 0.111 0.000 1.032 406 T HN 0.059 nan 8.240 nan 0.000 0.442 407 L N 1.565 122.888 121.223 0.168 0.000 2.610 407 L HA 0.283 4.623 4.340 0.000 0.000 0.232 407 L C 2.197 179.188 176.870 0.201 0.000 1.149 407 L CA 0.757 55.682 54.840 0.142 0.000 0.872 407 L CB -0.211 41.895 42.059 0.080 0.000 0.992 407 L HN 0.360 nan 8.230 nan 0.000 0.447 408 G N -3.035 105.959 108.800 0.323 0.000 3.126 408 G HA2 -0.070 3.890 3.960 0.000 0.000 0.224 408 G HA3 -0.070 3.890 3.960 0.000 0.000 0.224 408 G C 0.519 175.628 174.900 0.349 0.000 1.142 408 G CA -0.295 45.044 45.100 0.399 0.000 0.759 408 G HN 0.271 nan 8.290 nan 0.000 0.550 409 H N 2.106 121.323 119.070 0.245 0.000 2.928 409 H HA 0.076 4.632 4.556 0.000 0.000 0.338 409 H C -1.100 174.187 175.328 -0.068 0.000 1.047 409 H CA -1.085 54.955 56.048 -0.014 0.000 1.435 409 H CB 1.993 31.765 29.762 0.016 0.000 1.428 409 H HN 0.019 nan 8.280 nan 0.000 0.590 410 P HA -0.126 nan 4.420 nan 0.000 0.225 410 P C 0.613 178.149 177.300 0.393 0.000 1.148 410 P CA 1.041 64.133 63.100 -0.013 0.000 0.779 410 P CB 0.102 31.693 31.700 -0.181 0.000 0.780 411 W N 0.235 121.743 121.300 0.346 0.000 3.127 411 W HA 0.509 5.169 4.660 0.000 0.000 0.344 411 W C 1.078 177.636 176.519 0.064 0.000 1.151 411 W CA 0.406 57.850 57.345 0.165 0.000 1.765 411 W CB -0.512 29.028 29.460 0.134 0.000 1.085 411 W HN 0.046 nan 8.180 nan 0.000 0.596 412 G N 0.918 109.890 108.800 0.287 0.000 2.498 412 G HA2 -0.274 3.686 3.960 0.000 0.000 0.651 412 G HA3 -0.274 3.686 3.960 0.000 0.000 0.651 412 G C 0.588 175.511 174.900 0.039 0.000 1.284 412 G CA -0.191 44.985 45.100 0.127 0.000 0.950 412 G HN -0.053 nan 8.290 nan 0.000 0.511 413 N N -0.040 118.661 118.700 0.003 0.000 2.171 413 N HA 0.054 4.794 4.740 0.000 0.000 0.184 413 N C 2.696 178.149 175.510 -0.095 0.000 1.021 413 N CA 2.410 55.439 53.050 -0.034 0.000 0.854 413 N CB -0.639 37.820 38.487 -0.046 0.000 0.994 413 N HN 1.047 nan 8.380 nan 0.000 0.426 414 A N 1.474 124.225 122.820 -0.115 0.000 1.873 414 A HA -0.024 4.296 4.320 0.000 0.000 0.215 414 A C -0.220 177.276 177.584 -0.148 0.000 1.186 414 A CA 1.259 53.213 52.037 -0.139 0.000 0.616 414 A CB -1.491 17.420 19.000 -0.148 0.000 0.823 414 A HN 0.214 nan 8.150 nan 0.000 0.442 415 P HA -0.077 nan 4.420 nan 0.000 0.217 415 P C 1.701 178.652 177.300 -0.582 0.000 1.150 415 P CA 1.656 64.578 63.100 -0.297 0.000 0.832 415 P CB -0.323 31.254 31.700 -0.205 0.000 0.787 416 G N 0.166 108.633 108.800 -0.555 0.000 2.418 416 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 416 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 416 G C 1.653 176.478 174.900 -0.126 0.000 1.158 416 G CA 0.926 45.862 45.100 -0.274 0.000 0.771 416 G HN 0.313 nan 8.290 nan 0.000 0.545 417 A N 1.212 123.959 122.820 -0.122 0.000 1.902 417 A HA 0.273 4.593 4.320 0.000 0.000 0.217 417 A C 2.826 180.346 177.584 -0.107 0.000 1.181 417 A CA 2.269 54.249 52.037 -0.095 0.000 0.623 417 A CB -0.828 18.120 19.000 -0.088 0.000 0.818 417 A HN 0.785 nan 8.150 nan 0.000 0.443 418 A N -0.112 122.637 122.820 -0.119 0.000 1.902 418 A HA 0.150 4.470 4.320 0.000 0.000 0.217 418 A C 2.509 180.040 177.584 -0.088 0.000 1.181 418 A CA 2.121 54.104 52.037 -0.089 0.000 0.623 418 A CB -1.045 17.905 19.000 -0.083 0.000 0.818 418 A HN 1.069 nan 8.150 nan 0.000 0.443 419 A N 0.429 123.176 122.820 -0.121 0.000 1.883 419 A HA -0.267 4.053 4.320 0.000 0.000 0.217 419 A C 1.909 179.415 177.584 -0.129 0.000 1.186 419 A CA 1.975 53.955 52.037 -0.095 0.000 0.624 419 A CB -0.945 18.039 19.000 -0.028 0.000 0.822 419 A HN 0.716 nan 8.150 nan 0.000 0.444 420 N N -1.305 117.284 118.700 -0.184 0.000 2.142 420 N HA -0.163 4.577 4.740 0.000 0.000 0.186 420 N C 1.975 177.368 175.510 -0.195 0.000 1.023 420 N CA 1.334 54.194 53.050 -0.317 0.000 0.852 420 N CB -0.130 38.075 38.487 -0.469 0.000 0.998 420 N HN 0.442 nan 8.380 nan 0.000 0.424 421 R N 1.135 121.567 120.500 -0.115 0.000 2.075 421 R HA 0.003 4.343 4.340 0.000 0.000 0.232 421 R C 1.743 178.023 176.300 -0.033 0.000 1.126 421 R CA 1.004 57.067 56.100 -0.061 0.000 0.963 421 R CB -0.706 29.569 30.300 -0.043 0.000 0.858 421 R HN 0.006 nan 8.270 nan 0.000 0.435 422 V N 0.975 120.880 119.914 -0.016 0.000 2.295 422 V HA -0.227 3.893 4.120 0.000 0.000 0.246 422 V C 2.376 178.464 176.094 -0.010 0.000 1.049 422 V CA 1.990 64.310 62.300 0.034 0.000 1.024 422 V CB -1.034 30.855 31.823 0.110 0.000 0.648 422 V HN 0.547 nan 8.190 nan 0.000 0.447 423 A N -0.104 122.679 122.820 -0.062 0.000 1.883 423 A HA -0.237 4.083 4.320 0.000 0.000 0.217 423 A C 2.189 179.742 177.584 -0.051 0.000 1.186 423 A CA 2.318 54.304 52.037 -0.086 0.000 0.624 423 A CB -0.643 18.265 19.000 -0.152 0.000 0.822 423 A HN 0.476 nan 8.150 nan 0.000 0.444 424 L N -0.006 121.188 121.223 -0.047 0.000 2.017 424 L HA -0.151 4.189 4.340 0.000 0.000 0.208 424 L C 2.210 179.078 176.870 -0.002 0.000 1.073 424 L CA 2.506 57.343 54.840 -0.005 0.000 0.745 424 L CB -0.671 41.392 42.059 0.006 0.000 0.894 424 L HN 0.518 nan 8.230 nan 0.000 0.432 425 E N -0.317 119.876 120.200 -0.012 0.000 2.077 425 E HA -0.210 4.140 4.350 0.000 0.000 0.193 425 E C 2.155 178.737 176.600 -0.030 0.000 0.989 425 E CA 1.084 57.475 56.400 -0.015 0.000 0.800 425 E CB -0.306 29.385 29.700 -0.016 0.000 0.746 425 E HN 0.678 nan 8.360 nan 0.000 0.452 426 A N 0.907 123.703 122.820 -0.039 0.000 1.902 426 A HA -0.203 4.117 4.320 0.000 0.000 0.217 426 A C 2.458 180.023 177.584 -0.031 0.000 1.181 426 A CA 1.281 53.285 52.037 -0.055 0.000 0.623 426 A CB -0.870 18.096 19.000 -0.056 0.000 0.818 426 A HN 0.350 nan 8.150 nan 0.000 0.443 427 C N -1.137 118.157 119.300 -0.011 0.000 2.446 427 C HA -0.064 4.396 4.460 0.000 0.000 0.277 427 C C 3.061 178.060 174.990 0.015 0.000 1.275 427 C CA 1.522 60.547 59.018 0.011 0.000 1.727 427 C CB -1.461 26.299 27.740 0.032 0.000 2.010 427 C HN 0.657 nan 8.230 nan 0.000 0.486 428 T N 0.119 114.681 114.554 0.013 0.000 2.708 428 T HA -0.254 4.096 4.350 0.000 0.000 0.266 428 T C 1.861 176.564 174.700 0.005 0.000 1.037 428 T CA 1.693 63.804 62.100 0.017 0.000 1.146 428 T CB -0.404 68.475 68.868 0.019 0.000 0.865 428 T HN 0.667 nan 8.240 nan 0.000 0.435 429 Q N 0.659 120.451 119.800 -0.013 0.000 2.084 429 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 429 Q C 2.496 178.484 176.000 -0.020 0.000 0.978 429 Q CA 1.502 57.291 55.803 -0.024 0.000 0.844 429 Q CB -0.301 28.407 28.738 -0.050 0.000 0.898 429 Q HN 0.536 nan 8.270 nan 0.000 0.426 430 A N 1.417 124.227 122.820 -0.018 0.000 1.902 430 A HA -0.218 4.102 4.320 0.000 0.000 0.217 430 A C 2.150 179.735 177.584 0.002 0.000 1.181 430 A CA 1.508 53.539 52.037 -0.010 0.000 0.623 430 A CB -0.725 18.271 19.000 -0.005 0.000 0.818 430 A HN 0.435 nan 8.150 nan 0.000 0.443 431 R N 0.181 120.687 120.500 0.010 0.000 2.083 431 R HA -0.171 4.169 4.340 0.000 0.000 0.237 431 R C 1.881 178.188 176.300 0.012 0.000 1.137 431 R CA 1.962 58.072 56.100 0.016 0.000 0.951 431 R CB -0.603 29.712 30.300 0.026 0.000 0.851 431 R HN 0.738 nan 8.270 nan 0.000 0.434 432 N N 0.167 118.873 118.700 0.009 0.000 2.149 432 N HA -0.171 4.569 4.740 0.000 0.000 0.188 432 N C 1.178 176.689 175.510 0.001 0.000 1.019 432 N CA 1.267 54.320 53.050 0.006 0.000 0.857 432 N CB -0.053 38.436 38.487 0.003 0.000 0.997 432 N HN 0.438 nan 8.380 nan 0.000 0.426 433 E N -0.286 119.912 120.200 -0.004 0.000 2.516 433 E HA 0.002 4.352 4.350 0.000 0.000 0.199 433 E C 0.968 177.567 176.600 -0.002 0.000 1.069 433 E CA 0.218 56.614 56.400 -0.006 0.000 0.876 433 E CB 0.183 29.876 29.700 -0.013 0.000 0.843 433 E HN 0.493 nan 8.360 nan 0.000 0.530 434 G N 1.725 110.527 108.800 0.003 0.000 2.159 434 G HA2 -0.272 3.688 3.960 0.000 0.000 0.227 434 G HA3 -0.272 3.688 3.960 0.000 0.000 0.227 434 G C 0.075 174.979 174.900 0.007 0.000 0.986 434 G CA -0.369 44.734 45.100 0.005 0.000 0.651 434 G HN 0.124 nan 8.290 nan 0.000 0.523 435 R N 0.608 121.113 120.500 0.008 0.000 2.490 435 R HA 0.380 4.720 4.340 0.000 0.000 0.280 435 R C -0.570 175.740 176.300 0.017 0.000 1.077 435 R CA -0.369 55.738 56.100 0.011 0.000 1.065 435 R CB 0.662 30.969 30.300 0.010 0.000 1.003 435 R HN 0.171 nan 8.270 nan 0.000 0.470 436 D N 3.620 124.032 120.400 0.019 0.000 2.365 436 D HA 0.035 4.675 4.640 0.000 0.000 0.237 436 D C 0.905 177.223 176.300 0.030 0.000 1.190 436 D CA -0.082 53.931 54.000 0.022 0.000 0.867 436 D CB 0.751 41.563 40.800 0.019 0.000 1.050 436 D HN 0.449 nan 8.370 nan 0.000 0.491 437 L N 3.147 124.391 121.223 0.034 0.000 2.201 437 L HA -0.097 4.243 4.340 0.000 0.000 0.212 437 L C 2.333 179.234 176.870 0.052 0.000 1.105 437 L CA 0.919 55.787 54.840 0.046 0.000 0.775 437 L CB -0.257 41.834 42.059 0.053 0.000 0.913 437 L HN 0.451 nan 8.230 nan 0.000 0.440 438 A N -0.059 122.786 122.820 0.041 0.000 1.969 438 A HA -0.132 4.188 4.320 0.000 0.000 0.218 438 A C 2.393 180.001 177.584 0.040 0.000 1.169 438 A CA 1.232 53.293 52.037 0.039 0.000 0.635 438 A CB -0.192 18.824 19.000 0.027 0.000 0.810 438 A HN 0.297 nan 8.150 nan 0.000 0.445 439 R N -0.922 119.600 120.500 0.036 0.000 2.167 439 R HA 0.113 4.453 4.340 0.000 0.000 0.201 439 R C 0.844 177.168 176.300 0.041 0.000 1.024 439 R CA 0.970 57.090 56.100 0.034 0.000 1.053 439 R CB -0.050 30.265 30.300 0.025 0.000 0.987 439 R HN 0.627 nan 8.270 nan 0.000 0.493 440 E N 0.035 120.261 120.200 0.043 0.000 2.498 440 E HA 0.125 4.476 4.350 0.000 0.000 0.203 440 E C 1.497 178.134 176.600 0.061 0.000 1.013 440 E CA 0.040 56.468 56.400 0.046 0.000 0.927 440 E CB 0.705 30.425 29.700 0.035 0.000 1.012 440 E HN 0.297 nan 8.360 nan 0.000 0.482 441 G N 1.449 110.292 108.800 0.073 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 1.521 176.496 174.900 0.125 0.000 1.168 441 G CA 0.850 46.005 45.100 0.091 0.000 0.771 441 G HN 0.383 nan 8.290 nan 0.000 0.551 442 G N 0.790 109.682 108.800 0.153 0.000 2.469 442 G HA2 -0.222 3.738 3.960 0.000 0.000 0.219 442 G HA3 -0.222 3.738 3.960 0.000 0.000 0.219 442 G C 1.475 176.501 174.900 0.209 0.000 1.150 442 G CA 1.412 46.651 45.100 0.232 0.000 0.763 442 G HN 0.356 nan 8.290 nan 0.000 0.561 443 D N -0.072 120.405 120.400 0.128 0.000 2.183 443 D HA -0.037 4.603 4.640 0.000 0.000 0.203 443 D C 2.757 179.100 176.300 0.072 0.000 0.969 443 D CA 0.380 54.439 54.000 0.099 0.000 0.842 443 D CB -0.262 40.578 40.800 0.068 0.000 0.957 443 D HN 0.216 nan 8.370 nan 0.000 0.484 444 V N 1.436 121.384 119.914 0.057 0.000 2.295 444 V HA -0.217 3.903 4.120 0.000 0.000 0.246 444 V C 2.419 178.514 176.094 0.002 0.000 1.049 444 V CA 1.019 63.334 62.300 0.024 0.000 1.024 444 V CB -0.235 31.599 31.823 0.019 0.000 0.648 444 V HN 0.194 nan 8.190 nan 0.000 0.447 445 I N -0.051 120.518 120.570 -0.002 0.000 2.179 445 I HA -0.184 3.986 4.170 0.000 0.000 0.242 445 I C 2.664 178.708 176.117 -0.122 0.000 1.088 445 I CA 1.618 62.839 61.300 -0.131 0.000 1.357 445 I CB -1.224 36.598 38.000 -0.296 0.000 1.051 445 I HN 0.321 nan 8.210 nan 0.000 0.409 446 R N 0.390 120.913 120.500 0.038 0.000 2.091 446 R HA -0.131 4.209 4.340 0.000 0.000 0.238 446 R C 2.504 178.841 176.300 0.063 0.000 1.136 446 R CA 1.753 57.917 56.100 0.106 0.000 0.959 446 R CB -0.341 30.073 30.300 0.191 0.000 0.856 446 R HN 0.281 nan 8.270 nan 0.000 0.437 447 S N 0.557 116.288 115.700 0.051 0.000 2.368 447 S HA -0.133 4.337 4.470 0.000 0.000 0.225 447 S C 2.048 176.690 174.600 0.070 0.000 1.030 447 S CA 1.251 59.481 58.200 0.051 0.000 0.999 447 S CB -0.132 63.083 63.200 0.024 0.000 0.844 447 S HN 0.490 nan 8.310 nan 0.000 0.459 448 A N 0.725 123.568 122.820 0.038 0.000 1.898 448 A HA -0.115 4.205 4.320 0.000 0.000 0.216 448 A C 2.380 180.029 177.584 0.109 0.000 1.181 448 A CA 1.481 53.571 52.037 0.087 0.000 0.620 448 A CB -1.208 17.803 19.000 0.019 0.000 0.819 448 A HN 0.668 nan 8.150 nan 0.000 0.442 449 c N -0.262 118.337 118.600 -0.002 0.000 2.422 449 c HA -0.058 4.512 4.570 0.000 0.000 0.279 449 c C 2.517 176.627 174.090 0.032 0.000 1.305 449 c CA 1.050 57.360 56.329 -0.032 0.000 1.757 449 c CB -1.207 41.244 42.510 -0.098 0.000 1.962 449 c HN 0.587 nan 8.230 nan 0.000 0.499 450 K N -0.554 119.893 120.400 0.078 0.000 2.148 450 K HA -0.168 4.152 4.320 0.000 0.000 0.204 450 K C 1.817 178.497 176.600 0.133 0.000 1.050 450 K CA 1.585 57.928 56.287 0.093 0.000 0.942 450 K CB -0.165 32.394 32.500 0.098 0.000 0.724 450 K HN 0.726 nan 8.250 nan 0.000 0.446 451 W N 1.175 122.468 121.300 -0.013 0.000 2.494 451 W HA 0.082 4.742 4.660 0.000 0.000 0.286 451 W C 0.515 177.031 176.519 -0.004 0.000 1.218 451 W CA 0.497 57.837 57.345 -0.007 0.000 1.313 451 W CB 0.338 29.791 29.460 -0.012 0.000 1.105 451 W HN -0.251 nan 8.180 nan 0.000 0.561 452 S N 0.986 116.642 115.700 -0.073 0.000 2.448 452 S HA 0.287 4.757 4.470 0.000 0.000 0.320 452 S C -1.547 172.959 174.600 -0.156 0.000 1.071 452 S CA -1.580 56.454 58.200 -0.276 0.000 1.113 452 S CB 1.217 64.397 63.200 -0.034 0.000 0.972 452 S HN -0.142 nan 8.310 nan 0.000 0.465 453 P HA -0.045 nan 4.420 nan 0.000 0.217 453 P C 0.888 178.117 177.300 -0.118 0.000 1.150 453 P CA 0.967 64.067 63.100 -0.001 0.000 0.832 453 P CB 0.211 32.012 31.700 0.169 0.000 0.787 454 E N -0.519 119.618 120.200 -0.105 0.000 2.051 454 E HA -0.158 4.192 4.350 0.000 0.000 0.192 454 E C 1.868 178.352 176.600 -0.192 0.000 0.991 454 E CA 0.835 57.089 56.400 -0.243 0.000 0.799 454 E CB -1.287 28.345 29.700 -0.114 0.000 0.748 454 E HN 0.111 nan 8.360 nan 0.000 0.449 455 L N 0.447 121.588 121.223 -0.136 0.000 2.056 455 L HA -0.034 4.306 4.340 0.000 0.000 0.207 455 L C 2.045 178.805 176.870 -0.183 0.000 1.078 455 L CA 1.991 56.753 54.840 -0.129 0.000 0.749 455 L CB -0.908 41.097 42.059 -0.090 0.000 0.901 455 L HN 0.115 nan 8.230 nan 0.000 0.433 456 A N -0.274 122.445 122.820 -0.168 0.000 1.917 456 A HA -0.202 4.118 4.320 0.000 0.000 0.219 456 A C 2.474 179.915 177.584 -0.238 0.000 1.182 456 A CA 2.119 54.066 52.037 -0.151 0.000 0.633 456 A CB -1.258 17.690 19.000 -0.086 0.000 0.819 456 A HN 0.597 nan 8.150 nan 0.000 0.448 457 A N -0.336 122.233 122.820 -0.418 0.000 1.902 457 A HA 0.142 4.462 4.320 0.000 0.000 0.217 457 A C 2.507 179.671 177.584 -0.700 0.000 1.181 457 A CA 2.207 53.852 52.037 -0.654 0.000 0.623 457 A CB -0.982 17.239 19.000 -1.299 0.000 0.818 457 A HN 1.088 nan 8.150 nan 0.000 0.443 458 A N -0.989 121.484 122.820 -0.578 0.000 1.898 458 A HA -0.136 4.184 4.320 0.000 0.000 0.216 458 A C 2.301 179.765 177.584 -0.201 0.000 1.181 458 A CA 1.574 53.350 52.037 -0.435 0.000 0.620 458 A CB -1.297 17.704 19.000 0.003 0.000 0.819 458 A HN 0.601 nan 8.150 nan 0.000 0.442 459 c N -0.749 117.761 118.600 -0.150 0.000 2.413 459 c HA -0.120 4.450 4.570 0.000 0.000 0.276 459 c C 2.665 176.921 174.090 0.277 0.000 1.248 459 c CA 1.346 57.707 56.329 0.053 0.000 1.742 459 c CB -1.206 41.233 42.510 -0.119 0.000 2.017 459 c HN 0.774 nan 8.230 nan 0.000 0.481 460 E N 0.445 120.640 120.200 -0.009 0.000 2.072 460 E HA -0.156 4.194 4.350 0.000 0.000 0.191 460 E C 2.079 178.584 176.600 -0.158 0.000 0.985 460 E CA 1.190 57.559 56.400 -0.051 0.000 0.801 460 E CB 0.058 29.690 29.700 -0.114 0.000 0.750 460 E HN 0.435 nan 8.360 nan 0.000 0.452 461 V N 0.193 119.876 119.914 -0.386 0.000 2.427 461 V HA -0.185 3.935 4.120 0.000 0.000 0.248 461 V C 1.310 177.110 176.094 -0.489 0.000 1.051 461 V CA 1.267 63.203 62.300 -0.608 0.000 1.048 461 V CB -0.316 30.810 31.823 -1.162 0.000 0.666 461 V HN 0.489 nan 8.190 nan 0.000 0.456 462 W N -0.484 120.747 121.300 -0.115 0.000 2.991 462 W HA 0.334 4.994 4.660 0.000 0.000 0.391 462 W C 1.875 178.262 176.519 -0.221 0.000 1.054 462 W CA -0.844 56.341 57.345 -0.267 0.000 1.856 462 W CB -0.217 28.874 29.460 -0.614 0.000 1.132 462 W HN 0.257 nan 8.180 nan 0.000 0.601 463 K N 1.166 121.597 120.400 0.052 0.000 2.103 463 K HA -0.187 4.133 4.320 0.000 0.000 0.207 463 K C 1.327 177.731 176.600 -0.326 0.000 1.048 463 K CA 1.542 57.659 56.287 -0.283 0.000 0.930 463 K CB 0.313 32.684 32.500 -0.215 0.000 0.716 463 K HN -0.174 nan 8.250 nan 0.000 0.444 464 E N 0.342 120.443 120.200 -0.165 0.000 2.479 464 E HA 0.021 4.371 4.350 0.000 0.000 0.193 464 E C -0.147 176.389 176.600 -0.107 0.000 1.049 464 E CA 0.149 56.462 56.400 -0.145 0.000 0.870 464 E CB 0.342 29.977 29.700 -0.110 0.000 0.944 464 E HN 0.238 nan 8.360 nan 0.000 0.492 465 I N 2.030 122.566 120.570 -0.056 0.000 2.301 465 I HA 0.198 4.368 4.170 0.000 0.000 0.292 465 I C 0.360 176.467 176.117 -0.017 0.000 1.046 465 I CA -0.119 61.154 61.300 -0.045 0.000 1.282 465 I CB 0.254 38.283 38.000 0.047 0.000 1.409 465 I HN -0.271 nan 8.210 nan 0.000 0.484 466 K N 5.541 125.799 120.400 -0.236 0.000 2.444 466 K HA 0.636 4.956 4.320 0.000 0.000 0.252 466 K C -1.423 174.891 176.600 -0.476 0.000 0.993 466 K CA -0.604 55.579 56.287 -0.173 0.000 0.847 466 K CB 2.500 34.962 32.500 -0.064 0.000 1.340 466 K HN 0.139 nan 8.250 nan 0.000 0.446 467 F N 1.445 121.481 119.950 0.145 0.000 2.552 467 F HA 0.298 4.825 4.527 0.000 0.000 0.369 467 F C -0.551 175.305 175.800 0.093 0.000 1.112 467 F CA -0.523 57.575 58.000 0.164 0.000 1.129 467 F CB 1.479 40.616 39.000 0.229 0.000 1.360 467 F HN 0.309 nan 8.300 nan 0.000 0.473 468 E N 3.568 123.738 120.200 -0.049 0.000 2.235 468 E HA 0.537 4.887 4.350 0.000 0.000 0.252 468 E C -1.278 175.120 176.600 -0.335 0.000 0.886 468 E CA -0.405 55.942 56.400 -0.088 0.000 0.767 468 E CB 1.636 31.276 29.700 -0.101 0.000 1.205 468 E HN 0.311 nan 8.360 nan 0.000 0.421 469 F N 0.398 120.397 119.950 0.081 0.000 2.629 469 F HA 0.219 4.746 4.527 0.000 0.000 0.316 469 F C 0.207 176.036 175.800 0.049 0.000 1.081 469 F CA -1.228 56.810 58.000 0.063 0.000 0.954 469 F CB 1.380 40.422 39.000 0.071 0.000 1.337 469 F HN 0.228 nan 8.300 nan 0.000 0.474 470 D N 0.892 121.439 120.400 0.246 0.000 2.493 470 D HA 0.092 4.732 4.640 0.000 0.000 0.240 470 D C -0.436 175.945 176.300 0.136 0.000 1.142 470 D CA 0.549 54.637 54.000 0.148 0.000 0.872 470 D CB 0.744 41.613 40.800 0.115 0.000 1.173 470 D HN 0.409 nan 8.370 nan 0.000 0.467 471 T N 5.788 120.402 114.554 0.101 0.000 2.794 471 T HA 0.115 4.465 4.350 0.000 0.000 0.296 471 T C 1.466 176.208 174.700 0.070 0.000 0.949 471 T CA -0.765 61.386 62.100 0.085 0.000 1.101 471 T CB 0.763 69.676 68.868 0.076 0.000 0.905 471 T HN 0.289 nan 8.240 nan 0.000 0.516 472 I N 1.662 122.269 120.570 0.060 0.000 2.235 472 I HA -0.000 4.170 4.170 0.000 0.000 0.241 472 I C 1.445 177.603 176.117 0.068 0.000 1.085 472 I CA 1.028 62.361 61.300 0.054 0.000 1.378 472 I CB -0.602 37.418 38.000 0.035 0.000 1.076 472 I HN 0.558 nan 8.210 nan 0.000 0.415 473 D N 2.914 123.361 120.400 0.077 0.000 2.608 473 D HA 0.068 4.708 4.640 0.000 0.000 0.224 473 D C 0.000 176.374 176.300 0.124 0.000 1.123 473 D CA 0.054 54.119 54.000 0.110 0.000 1.030 473 D CB -0.205 40.663 40.800 0.113 0.000 1.093 473 D HN 0.135 nan 8.370 nan 0.000 0.497 474 K N 1.492 121.952 120.400 0.101 0.000 2.185 474 K HA 0.265 4.585 4.320 0.000 0.000 0.271 474 K C 0.717 177.375 176.600 0.096 0.000 1.013 474 K CA -0.694 55.643 56.287 0.084 0.000 0.943 474 K CB 1.603 34.139 32.500 0.061 0.000 0.998 474 K HN 0.241 nan 8.250 nan 0.000 0.468 475 L N 0.000 121.266 121.223 0.072 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.874 54.840 0.057 0.000 0.813 475 L CB 0.000 42.065 42.059 0.010 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502