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 2r5i_1_D DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAGL 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 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.627 177.584 0.071 0.000 1.274 20 A CA 0.000 52.057 52.037 0.033 0.000 0.836 20 A CB 0.000 19.014 19.000 0.023 0.000 0.831 21 V N 1.895 121.801 119.914 -0.015 0.000 2.811 21 V HA 0.490 4.590 4.120 -0.033 0.000 0.302 21 V C 0.376 176.347 176.094 -0.205 0.000 1.063 21 V CA -0.166 62.117 62.300 -0.028 0.000 1.088 21 V CB 1.329 32.996 31.823 -0.260 0.000 0.982 21 V HN 0.788 nan 8.190 nan 0.000 0.485 22 V N 2.997 122.894 119.914 -0.029 0.000 2.823 22 V HA 0.362 4.462 4.120 -0.033 0.000 0.312 22 V C 0.178 176.330 176.094 0.097 0.000 1.072 22 V CA -1.107 61.129 62.300 -0.107 0.000 0.937 22 V CB 1.961 33.728 31.823 -0.092 0.000 1.013 22 V HN 0.873 nan 8.190 nan 0.000 0.430 23 N N 1.823 120.608 118.700 0.143 0.000 2.356 23 N HA -0.048 4.673 4.740 -0.033 0.000 0.252 23 N C 1.409 177.031 175.510 0.186 0.000 1.241 23 N CA 0.875 54.084 53.050 0.266 0.000 0.861 23 N CB 1.502 40.117 38.487 0.213 0.000 1.075 23 N HN 1.005 nan 8.380 nan 0.000 0.461 24 T N -0.846 113.773 114.554 0.108 0.000 2.962 24 T HA -0.095 4.236 4.350 -0.033 0.000 0.270 24 T C 0.847 175.367 174.700 -0.300 0.000 1.088 24 T CA 0.869 62.814 62.100 -0.258 0.000 1.127 24 T CB 0.068 68.845 68.868 -0.152 0.000 0.883 24 T HN 0.429 nan 8.240 nan 0.000 0.493 25 D N 1.618 121.976 120.400 -0.070 0.000 2.351 25 D HA -0.060 4.561 4.640 -0.033 0.000 0.216 25 D C 1.217 177.518 176.300 0.003 0.000 0.968 25 D CA 0.759 54.740 54.000 -0.031 0.000 0.899 25 D CB -0.191 40.622 40.800 0.021 0.000 0.907 25 D HN 0.432 nan 8.370 nan 0.000 0.514 26 D N -0.698 119.727 120.400 0.043 0.000 2.249 26 D HA -0.064 4.556 4.640 -0.033 0.000 0.205 26 D C 1.505 177.924 176.300 0.198 0.000 0.962 26 D CA 0.608 54.681 54.000 0.121 0.000 0.860 26 D CB 0.101 40.993 40.800 0.154 0.000 0.955 26 D HN 0.509 nan 8.370 nan 0.000 0.505 27 Y N -2.309 118.027 120.300 0.060 0.000 2.471 27 Y HA 0.467 4.997 4.550 -0.032 0.000 0.249 27 Y C -0.067 175.910 175.900 0.128 0.000 1.116 27 Y CA -0.460 57.687 58.100 0.079 0.000 1.240 27 Y CB 0.410 38.912 38.460 0.071 0.000 1.251 27 Y HN -0.349 nan 8.280 nan 0.000 0.527 28 V N 2.823 122.700 119.914 -0.062 0.000 2.313 28 V HA 0.286 4.387 4.120 -0.033 0.000 0.278 28 V C -0.179 175.906 176.094 -0.015 0.000 1.017 28 V CA -0.620 61.661 62.300 -0.032 0.000 0.823 28 V CB 0.981 32.708 31.823 -0.159 0.000 1.010 28 V HN 0.355 nan 8.190 nan 0.000 0.443 29 T N 5.366 119.931 114.554 0.018 0.000 2.832 29 T HA 0.439 4.770 4.350 -0.033 0.000 0.296 29 T C 0.181 174.875 174.700 -0.011 0.000 0.968 29 T CA -0.451 61.656 62.100 0.011 0.000 1.107 29 T CB 0.741 69.624 68.868 0.024 0.000 0.916 29 T HN 0.492 nan 8.240 nan 0.000 0.517 30 R N 1.660 122.156 120.500 -0.006 0.000 2.349 30 R HA 0.478 4.799 4.340 -0.033 0.000 0.299 30 R C 1.127 177.411 176.300 -0.027 0.000 1.027 30 R CA -0.478 55.611 56.100 -0.017 0.000 0.958 30 R CB 0.869 31.175 30.300 0.011 0.000 1.047 30 R HN 0.864 nan 8.270 nan 0.000 0.468 31 T N -1.817 112.696 114.554 -0.068 0.000 2.888 31 T HA 0.193 4.523 4.350 -0.033 0.000 0.283 31 T C 0.848 175.474 174.700 -0.123 0.000 1.013 31 T CA -0.591 61.466 62.100 -0.072 0.000 0.938 31 T CB 1.261 70.085 68.868 -0.074 0.000 1.298 31 T HN 0.499 nan 8.240 nan 0.000 0.580 32 S N -0.565 115.082 115.700 -0.088 0.000 2.601 32 S HA 0.318 4.769 4.470 -0.033 0.000 0.244 32 S C 0.080 174.613 174.600 -0.111 0.000 1.001 32 S CA -0.702 57.462 58.200 -0.060 0.000 0.984 32 S CB -0.340 62.896 63.200 0.061 0.000 0.842 32 S HN 0.563 nan 8.310 nan 0.000 0.474 33 I N 3.112 123.556 120.570 -0.210 0.000 2.291 33 I HA 0.448 4.599 4.170 -0.033 0.000 0.292 33 I C -0.674 175.322 176.117 -0.201 0.000 1.064 33 I CA -1.361 59.898 61.300 -0.069 0.000 1.269 33 I CB -0.842 37.221 38.000 0.105 0.000 1.418 33 I HN 0.170 nan 8.210 nan 0.000 0.485 34 F N 6.246 126.290 119.950 0.157 0.000 2.458 34 F HA 0.532 5.040 4.527 -0.032 0.000 0.330 34 F C -0.168 175.663 175.800 0.052 0.000 1.082 34 F CA -0.574 57.506 58.000 0.133 0.000 0.995 34 F CB 1.345 40.351 39.000 0.009 0.000 1.170 34 F HN 0.216 nan 8.300 nan 0.000 0.478 35 Y N 0.564 120.951 120.300 0.145 0.000 2.499 35 Y HA 0.337 4.867 4.550 -0.033 0.000 0.347 35 Y C -0.147 175.622 175.900 -0.217 0.000 0.987 35 Y CA -0.992 57.105 58.100 -0.005 0.000 1.044 35 Y CB 1.473 39.878 38.460 -0.092 0.000 1.245 35 Y HN 0.518 nan 8.280 nan 0.000 0.461 36 H N 1.665 120.633 119.070 -0.169 0.000 2.525 36 H HA 0.895 5.431 4.556 -0.033 0.000 0.340 36 H C -1.632 173.396 175.328 -0.501 0.000 1.168 36 H CA -0.615 55.224 56.048 -0.350 0.000 1.247 36 H CB 1.709 31.280 29.762 -0.319 0.000 1.568 36 H HN 0.822 nan 8.280 nan 0.000 0.536 37 A N 1.839 124.104 122.820 -0.926 0.000 2.566 37 A HA 0.619 4.919 4.320 -0.033 0.000 0.297 37 A C -1.032 176.313 177.584 -0.400 0.000 1.059 37 A CA -0.062 51.682 52.037 -0.489 0.000 0.691 37 A CB 1.581 20.235 19.000 -0.577 0.000 1.282 37 A HN 0.952 nan 8.150 nan 0.000 0.401 38 G N 0.597 109.343 108.800 -0.089 0.000 2.760 38 G HA2 0.643 4.584 3.960 -0.033 0.000 0.296 38 G HA3 0.643 4.584 3.960 -0.033 0.000 0.296 38 G C -0.142 174.775 174.900 0.028 0.000 1.427 38 G CA 0.290 45.368 45.100 -0.037 0.000 1.109 38 G HN 1.844 nan 8.290 nan 0.000 0.553 39 S N 0.999 116.705 115.700 0.010 0.000 2.569 39 S HA 0.268 4.719 4.470 -0.033 0.000 0.274 39 S C 1.784 176.390 174.600 0.010 0.000 1.353 39 S CA 0.781 58.978 58.200 -0.003 0.000 1.023 39 S CB 1.075 64.218 63.200 -0.095 0.000 0.876 39 S HN 1.529 nan 8.310 nan 0.000 0.540 40 S N 2.008 117.730 115.700 0.038 0.000 2.331 40 S HA 0.060 4.511 4.470 -0.033 0.000 0.208 40 S C 0.883 175.500 174.600 0.028 0.000 1.032 40 S CA 0.517 58.748 58.200 0.051 0.000 0.991 40 S CB -0.516 62.727 63.200 0.071 0.000 0.980 40 S HN 0.996 nan 8.310 nan 0.000 0.433 41 R N 0.371 120.894 120.500 0.039 0.000 3.090 41 R HA 0.332 4.652 4.340 -0.033 0.000 0.279 41 R C -1.847 174.504 176.300 0.086 0.000 1.462 41 R CA -0.325 55.796 56.100 0.035 0.000 1.044 41 R CB 0.252 30.578 30.300 0.043 0.000 1.365 41 R HN 0.402 nan 8.270 nan 0.000 0.399 42 L N 4.097 125.361 121.223 0.070 0.000 2.426 42 L HA 0.429 4.750 4.340 -0.033 0.000 0.271 42 L C -0.320 176.747 176.870 0.328 0.000 1.169 42 L CA -0.496 54.478 54.840 0.223 0.000 0.836 42 L CB 0.610 42.619 42.059 -0.082 0.000 1.112 42 L HN 0.427 nan 8.230 nan 0.000 0.465 43 L N 2.292 123.791 121.223 0.460 0.000 2.466 43 L HA 0.725 5.045 4.340 -0.033 0.000 0.258 43 L C -0.653 176.411 176.870 0.324 0.000 0.973 43 L CA 0.033 55.070 54.840 0.329 0.000 0.826 43 L CB 2.509 44.675 42.059 0.177 0.000 1.372 43 L HN 0.639 nan 8.230 nan 0.000 0.409 44 T N 3.154 117.841 114.554 0.223 0.000 3.435 44 T HA 0.641 4.971 4.350 -0.033 0.000 0.344 44 T C -1.658 173.060 174.700 0.030 0.000 1.211 44 T CA -0.034 62.124 62.100 0.097 0.000 1.104 44 T CB 0.721 69.618 68.868 0.049 0.000 1.196 44 T HN 1.028 nan 8.240 nan 0.000 0.471 45 V N 2.135 122.046 119.914 -0.006 0.000 2.769 45 V HA 1.119 5.220 4.120 -0.033 0.000 0.312 45 V C 0.165 176.249 176.094 -0.017 0.000 1.061 45 V CA 0.026 62.313 62.300 -0.022 0.000 0.931 45 V CB 1.388 33.197 31.823 -0.023 0.000 1.010 45 V HN 1.348 nan 8.190 nan 0.000 0.433 46 G N 1.372 110.167 108.800 -0.009 0.000 2.550 46 G HA2 0.409 4.349 3.960 -0.033 0.000 0.293 46 G HA3 0.409 4.349 3.960 -0.033 0.000 0.293 46 G C -1.989 172.897 174.900 -0.025 0.000 1.402 46 G CA -0.410 44.687 45.100 -0.007 0.000 0.784 46 G HN 0.938 nan 8.290 nan 0.000 0.482 47 D N 0.300 120.662 120.400 -0.063 0.000 2.304 47 D HA 0.293 4.914 4.640 -0.033 0.000 0.250 47 D C -1.200 174.984 176.300 -0.193 0.000 1.107 47 D CA -1.794 52.093 54.000 -0.189 0.000 0.885 47 D CB 2.461 43.100 40.800 -0.268 0.000 1.192 47 D HN 0.073 nan 8.370 nan 0.000 0.436 48 P HA -0.084 nan 4.420 nan 0.000 0.227 48 P C 0.754 178.046 177.300 -0.013 0.000 1.161 48 P CA 0.881 63.875 63.100 -0.177 0.000 0.788 48 P CB 0.161 31.663 31.700 -0.331 0.000 0.822 49 Y N -0.541 119.595 120.300 -0.272 0.000 2.535 49 Y HA 0.247 4.777 4.550 -0.033 0.000 0.266 49 Y C 1.068 176.918 175.900 -0.085 0.000 1.088 49 Y CA -0.840 57.126 58.100 -0.223 0.000 1.285 49 Y CB 0.271 38.566 38.460 -0.275 0.000 1.166 49 Y HN -0.119 nan 8.280 nan 0.000 0.525 50 F N -0.816 119.229 119.950 0.158 0.000 2.842 50 F HA 0.471 4.979 4.527 -0.032 0.000 0.319 50 F C -1.087 174.753 175.800 0.066 0.000 1.159 50 F CA -2.427 55.636 58.000 0.105 0.000 0.902 50 F CB 0.626 39.682 39.000 0.095 0.000 1.311 50 F HN -0.206 nan 8.300 nan 0.000 0.453 51 R N 0.869 121.619 120.500 0.417 0.000 2.441 51 R HA 0.762 5.082 4.340 -0.033 0.000 0.284 51 R C -1.673 174.816 176.300 0.315 0.000 1.070 51 R CA -0.724 55.531 56.100 0.259 0.000 1.047 51 R CB 1.403 31.788 30.300 0.141 0.000 1.016 51 R HN 0.544 nan 8.270 nan 0.000 0.477 52 V N 5.164 125.215 119.914 0.228 0.000 2.333 52 V HA 0.282 4.382 4.120 -0.033 0.000 0.274 52 V C -1.913 174.248 176.094 0.113 0.000 1.028 52 V CA -2.203 60.219 62.300 0.204 0.000 0.851 52 V CB 1.018 32.957 31.823 0.195 0.000 1.000 52 V HN 0.823 nan 8.190 nan 0.000 0.456 53 P HA 0.025 nan 4.420 nan 0.000 0.270 53 P C 0.966 178.292 177.300 0.043 0.000 1.221 53 P CA 0.334 63.462 63.100 0.047 0.000 0.788 53 P CB 0.646 32.362 31.700 0.027 0.000 0.904 54 A N 1.777 124.615 122.820 0.030 0.000 1.958 54 A HA -0.031 4.269 4.320 -0.033 0.000 0.221 54 A C 1.467 179.068 177.584 0.028 0.000 1.178 54 A CA 2.211 54.264 52.037 0.026 0.000 0.642 54 A CB -1.362 17.648 19.000 0.017 0.000 0.816 54 A HN 0.711 nan 8.150 nan 0.000 0.453 55 G N -3.308 105.510 108.800 0.030 0.000 4.783 55 G HA2 0.332 4.272 3.960 -0.033 0.000 0.225 55 G HA3 0.332 4.272 3.960 -0.033 0.000 0.225 55 G C 0.749 175.665 174.900 0.028 0.000 1.572 55 G CA 0.438 45.555 45.100 0.028 0.000 1.037 55 G HN 0.886 nan 8.290 nan 0.000 0.487 56 G N 0.313 109.132 108.800 0.032 0.000 2.448 56 G HA2 0.240 4.181 3.960 -0.033 0.000 0.219 56 G HA3 0.240 4.181 3.960 -0.033 0.000 0.219 56 G C 1.344 176.265 174.900 0.035 0.000 1.127 56 G CA 1.752 46.869 45.100 0.029 0.000 0.766 56 G HN 0.946 nan 8.290 nan 0.000 0.552 57 G N 0.125 108.954 108.800 0.049 0.000 2.865 57 G HA2 0.208 4.149 3.960 -0.033 0.000 0.204 57 G HA3 0.208 4.149 3.960 -0.033 0.000 0.204 57 G C 0.330 175.257 174.900 0.046 0.000 1.140 57 G CA 0.351 45.487 45.100 0.060 0.000 0.842 57 G HN 0.549 nan 8.290 nan 0.000 0.631 58 N N 0.281 119.005 118.700 0.041 0.000 2.478 58 N HA 0.148 4.869 4.740 -0.033 0.000 0.291 58 N C -0.725 174.794 175.510 0.016 0.000 1.090 58 N CA -0.639 52.422 53.050 0.019 0.000 0.911 58 N CB 2.102 40.589 38.487 0.001 0.000 1.546 58 N HN 0.234 nan 8.380 nan 0.000 0.500 59 K N 1.974 122.380 120.400 0.010 0.000 2.585 59 K HA -0.283 4.017 4.320 -0.033 0.000 0.271 59 K C -0.361 176.243 176.600 0.007 0.000 0.994 59 K CA 0.888 57.180 56.287 0.008 0.000 1.085 59 K CB 0.153 32.655 32.500 0.003 0.000 0.802 59 K HN 0.832 nan 8.250 nan 0.000 0.476 60 Q N 1.781 121.586 119.800 0.008 0.000 3.221 60 Q HA -0.162 4.158 4.340 -0.033 0.000 0.030 60 Q C -1.365 174.642 176.000 0.012 0.000 1.702 60 Q CA 1.153 56.959 55.803 0.006 0.000 0.246 60 Q CB -0.071 28.667 28.738 -0.001 0.000 0.584 60 Q HN 0.771 nan 8.270 nan 0.000 0.322 61 D N 3.275 123.682 120.400 0.012 0.000 2.506 61 D HA 0.051 4.672 4.640 -0.033 0.000 0.234 61 D C 0.313 176.625 176.300 0.020 0.000 1.143 61 D CA 0.625 54.637 54.000 0.021 0.000 0.871 61 D CB 0.387 41.196 40.800 0.016 0.000 1.190 61 D HN 0.340 nan 8.370 nan 0.000 0.459 62 I N 3.909 124.502 120.570 0.039 0.000 2.330 62 I HA 0.194 4.345 4.170 -0.033 0.000 0.286 62 I C -2.109 174.030 176.117 0.036 0.000 1.025 62 I CA -2.098 59.221 61.300 0.032 0.000 1.197 62 I CB 0.909 38.937 38.000 0.047 0.000 1.358 62 I HN -0.087 nan 8.210 nan 0.000 0.467 63 P HA 0.013 nan 4.420 nan 0.000 0.269 63 P C -0.210 177.109 177.300 0.032 0.000 1.217 63 P CA -0.223 62.885 63.100 0.012 0.000 0.783 63 P CB 0.694 32.380 31.700 -0.023 0.000 0.898 64 K N 1.937 122.369 120.400 0.053 0.000 2.284 64 K HA 0.297 4.597 4.320 -0.033 0.000 0.287 64 K C -1.339 175.307 176.600 0.076 0.000 1.081 64 K CA -0.309 56.019 56.287 0.068 0.000 0.910 64 K CB 0.058 32.623 32.500 0.109 0.000 1.088 64 K HN 0.162 nan 8.250 nan 0.000 0.478 65 V N 3.437 123.401 119.914 0.083 0.000 2.349 65 V HA 0.224 4.325 4.120 -0.033 0.000 0.284 65 V C -0.490 175.753 176.094 0.249 0.000 1.014 65 V CA -0.650 61.730 62.300 0.133 0.000 0.826 65 V CB 1.292 33.166 31.823 0.084 0.000 1.009 65 V HN 0.756 nan 8.190 nan 0.000 0.431 66 S N 3.115 118.985 115.700 0.283 0.000 2.542 66 S HA 0.713 5.164 4.470 -0.033 0.000 0.293 66 S C 1.007 175.791 174.600 0.306 0.000 1.089 66 S CA 0.177 58.567 58.200 0.316 0.000 0.961 66 S CB 2.064 65.440 63.200 0.293 0.000 1.062 66 S HN 0.923 nan 8.310 nan 0.000 0.483 67 A N 2.945 125.855 122.820 0.150 0.000 2.239 67 A HA 0.158 4.458 4.320 -0.033 0.000 0.209 67 A C 0.268 177.700 177.584 -0.253 0.000 1.171 67 A CA 0.871 52.905 52.037 -0.005 0.000 0.768 67 A CB -0.514 18.341 19.000 -0.241 0.000 0.790 67 A HN 0.823 nan 8.150 nan 0.000 0.478 68 Y N 0.433 120.831 120.300 0.163 0.000 2.720 68 Y HA 0.242 4.771 4.550 -0.036 0.000 0.277 68 Y C 0.525 176.474 175.900 0.082 0.000 1.144 68 Y CA -0.520 57.657 58.100 0.127 0.000 1.221 68 Y CB 0.071 38.639 38.460 0.179 0.000 1.163 68 Y HN 0.500 nan 8.280 nan 0.000 0.537 69 Q N -1.598 118.308 119.800 0.177 0.000 2.387 69 Q HA 0.431 4.752 4.340 -0.033 0.000 0.273 69 Q C -1.346 174.720 176.000 0.111 0.000 1.089 69 Q CA -1.307 54.592 55.803 0.159 0.000 0.824 69 Q CB 1.574 30.429 28.738 0.195 0.000 1.367 69 Q HN 0.189 nan 8.270 nan 0.000 0.443 70 Y N 0.549 120.920 120.300 0.119 0.000 2.480 70 Y HA 0.149 4.680 4.550 -0.031 0.000 0.338 70 Y C 0.490 176.407 175.900 0.029 0.000 1.220 70 Y CA -0.069 58.084 58.100 0.088 0.000 1.430 70 Y CB 0.676 39.179 38.460 0.070 0.000 1.311 70 Y HN 0.263 nan 8.280 nan 0.000 0.575 71 R N 2.167 122.728 120.500 0.102 0.000 2.310 71 R HA 0.459 4.780 4.340 -0.033 0.000 0.324 71 R C -1.671 174.447 176.300 -0.302 0.000 0.955 71 R CA -0.706 55.273 56.100 -0.201 0.000 0.830 71 R CB 1.242 31.271 30.300 -0.451 0.000 1.154 71 R HN 0.434 nan 8.270 nan 0.000 0.458 72 V N 5.248 125.001 119.914 -0.268 0.000 2.350 72 V HA 0.432 4.532 4.120 -0.033 0.000 0.285 72 V C -0.371 175.584 176.094 -0.232 0.000 1.014 72 V CA -0.742 61.493 62.300 -0.108 0.000 0.831 72 V CB 0.910 32.846 31.823 0.188 0.000 1.000 72 V HN 0.477 nan 8.190 nan 0.000 0.433 73 F N 3.278 123.203 119.950 -0.041 0.000 2.421 73 F HA 0.586 5.093 4.527 -0.034 0.000 0.337 73 F C 0.726 176.386 175.800 -0.233 0.000 1.105 73 F CA -0.551 57.371 58.000 -0.131 0.000 1.049 73 F CB 1.484 40.333 39.000 -0.252 0.000 1.139 73 F HN 0.311 nan 8.300 nan 0.000 0.479 74 R N 3.415 123.832 120.500 -0.138 0.000 2.278 74 R HA 0.470 4.790 4.340 -0.033 0.000 0.322 74 R C -1.539 174.582 176.300 -0.298 0.000 1.058 74 R CA -0.422 55.342 56.100 -0.560 0.000 0.991 74 R CB 0.628 30.565 30.300 -0.604 0.000 1.140 74 R HN 0.549 nan 8.270 nan 0.000 0.518 75 V N 4.158 123.895 119.914 -0.294 0.000 2.470 75 V HA 0.053 4.153 4.120 -0.033 0.000 0.276 75 V C 0.266 176.219 176.094 -0.235 0.000 1.040 75 V CA -0.204 61.968 62.300 -0.214 0.000 1.008 75 V CB 1.167 32.838 31.823 -0.253 0.000 0.990 75 V HN 0.621 nan 8.190 nan 0.000 0.477 76 Q N 4.733 124.439 119.800 -0.157 0.000 2.303 76 Q HA 0.544 4.864 4.340 -0.033 0.000 0.257 76 Q C -0.908 174.986 176.000 -0.176 0.000 0.941 76 Q CA 0.007 55.726 55.803 -0.139 0.000 0.931 76 Q CB 1.118 29.811 28.738 -0.076 0.000 1.215 76 Q HN 0.703 nan 8.270 nan 0.000 0.437 77 L N 5.571 126.660 121.223 -0.224 0.000 2.352 77 L HA 0.668 4.988 4.340 -0.033 0.000 0.269 77 L C -1.964 174.690 176.870 -0.361 0.000 1.034 77 L CA -2.366 52.248 54.840 -0.377 0.000 0.806 77 L CB 1.519 43.297 42.059 -0.468 0.000 1.244 77 L HN 0.586 nan 8.230 nan 0.000 0.447 78 P HA -0.030 nan 4.420 nan 0.000 0.271 78 P C -0.920 176.199 177.300 -0.302 0.000 1.216 78 P CA -0.263 62.548 63.100 -0.482 0.000 0.771 78 P CB 0.783 31.948 31.700 -0.891 0.000 0.864 79 D N 4.946 125.241 120.400 -0.175 0.000 2.389 79 D HA -0.021 4.600 4.640 -0.033 0.000 0.263 79 D C -0.905 175.260 176.300 -0.224 0.000 1.255 79 D CA -1.664 52.255 54.000 -0.135 0.000 0.914 79 D CB 0.595 41.373 40.800 -0.035 0.000 1.116 79 D HN 0.263 nan 8.370 nan 0.000 0.502 80 P HA -0.132 nan 4.420 nan 0.000 0.225 80 P C 0.684 177.813 177.300 -0.285 0.000 1.148 80 P CA 0.660 63.387 63.100 -0.621 0.000 0.779 80 P CB 0.579 31.529 31.700 -1.251 0.000 0.780 81 N N 1.305 119.887 118.700 -0.196 0.000 2.148 81 N HA -0.049 4.671 4.740 -0.033 0.000 0.186 81 N C 1.192 176.705 175.510 0.004 0.000 1.031 81 N CA 1.024 54.014 53.050 -0.100 0.000 0.848 81 N CB -0.387 38.051 38.487 -0.082 0.000 1.005 81 N HN 0.321 nan 8.380 nan 0.000 0.427 82 K N 0.371 120.788 120.400 0.029 0.000 2.836 82 K HA 0.080 4.381 4.320 -0.033 0.000 0.236 82 K C -0.342 176.327 176.600 0.114 0.000 1.015 82 K CA -0.085 56.237 56.287 0.058 0.000 1.194 82 K CB -0.297 32.233 32.500 0.050 0.000 1.002 82 K HN 0.052 nan 8.250 nan 0.000 0.479 83 F N 0.255 120.157 119.950 -0.081 0.000 2.523 83 F HA 0.514 5.022 4.527 -0.032 0.000 0.329 83 F C 0.297 176.075 175.800 -0.037 0.000 1.061 83 F CA -1.423 56.531 58.000 -0.076 0.000 0.967 83 F CB 1.401 40.316 39.000 -0.142 0.000 1.218 83 F HN -0.040 nan 8.300 nan 0.000 0.480 84 G N 5.567 113.883 108.800 -0.807 0.000 2.457 84 G HA2 0.471 4.412 3.960 -0.033 0.000 0.316 84 G HA3 0.471 4.412 3.960 -0.033 0.000 0.316 84 G C -0.665 173.877 174.900 -0.595 0.000 1.030 84 G CA -0.550 44.204 45.100 -0.576 0.000 1.073 84 G HN 0.671 nan 8.290 nan 0.000 0.430 85 L N 3.530 124.631 121.223 -0.204 0.000 2.472 85 L HA 0.262 4.583 4.340 -0.033 0.000 0.260 85 L C -0.555 176.327 176.870 0.020 0.000 1.209 85 L CA -1.603 53.238 54.840 0.003 0.000 0.817 85 L CB 0.791 42.879 42.059 0.048 0.000 1.106 85 L HN 0.355 nan 8.230 nan 0.000 0.479 86 P HA -0.032 nan 4.420 nan 0.000 0.233 86 P C -0.460 176.866 177.300 0.043 0.000 1.167 86 P CA 0.885 64.023 63.100 0.064 0.000 0.770 86 P CB 0.169 31.915 31.700 0.077 0.000 0.837 87 D N -1.465 118.964 120.400 0.049 0.000 2.484 87 D HA 0.089 4.709 4.640 -0.033 0.000 0.206 87 D C -0.766 175.569 176.300 0.058 0.000 1.322 87 D CA -0.256 53.770 54.000 0.043 0.000 0.913 87 D CB 0.224 41.050 40.800 0.043 0.000 1.559 87 D HN -0.364 nan 8.370 nan 0.000 0.565 88 T N 1.774 116.362 114.554 0.057 0.000 3.341 88 T HA 0.279 4.610 4.350 -0.033 0.000 0.234 88 T C 0.737 175.501 174.700 0.107 0.000 0.890 88 T CA 0.190 62.351 62.100 0.103 0.000 0.952 88 T CB -0.282 68.637 68.868 0.084 0.000 1.146 88 T HN 0.368 nan 8.240 nan 0.000 0.591 89 S N -0.107 115.651 115.700 0.097 0.000 2.977 89 S HA 0.210 4.661 4.470 -0.033 0.000 0.250 89 S C 1.237 175.890 174.600 0.087 0.000 1.005 89 S CA -0.532 57.710 58.200 0.070 0.000 1.081 89 S CB -0.215 63.004 63.200 0.032 0.000 1.018 89 S HN 0.268 nan 8.310 nan 0.000 0.539 90 I N 1.230 121.885 120.570 0.141 0.000 2.500 90 I HA 0.174 4.325 4.170 -0.033 0.000 0.252 90 I C 1.004 177.232 176.117 0.185 0.000 1.142 90 I CA 0.806 62.178 61.300 0.121 0.000 1.451 90 I CB -1.428 36.602 38.000 0.049 0.000 1.093 90 I HN 0.756 nan 8.210 nan 0.000 0.430 91 Y N -0.037 120.238 120.300 -0.043 0.000 2.638 91 Y HA 0.556 5.087 4.550 -0.032 0.000 0.335 91 Y C -0.691 175.175 175.900 -0.056 0.000 1.155 91 Y CA -1.658 56.409 58.100 -0.055 0.000 1.046 91 Y CB 1.136 39.547 38.460 -0.082 0.000 1.303 91 Y HN -0.064 nan 8.280 nan 0.000 0.460 92 N N 3.984 122.484 118.700 -0.333 0.000 2.527 92 N HA 0.373 5.093 4.740 -0.033 0.000 0.236 92 N C -2.222 172.929 175.510 -0.599 0.000 0.999 92 N CA -2.710 50.076 53.050 -0.441 0.000 0.935 92 N CB 1.354 39.720 38.487 -0.202 0.000 1.132 92 N HN 0.418 nan 8.380 nan 0.000 0.511 93 P HA -0.140 nan 4.420 nan 0.000 0.238 93 P C 0.039 177.163 177.300 -0.293 0.000 1.175 93 P CA 0.970 63.712 63.100 -0.596 0.000 0.757 93 P CB 0.428 31.866 31.700 -0.436 0.000 0.839 94 E N -0.851 119.201 120.200 -0.247 0.000 2.251 94 E HA -0.003 4.327 4.350 -0.033 0.000 0.194 94 E C 1.793 178.329 176.600 -0.108 0.000 0.964 94 E CA 1.498 57.811 56.400 -0.144 0.000 0.868 94 E CB -0.140 29.489 29.700 -0.118 0.000 0.828 94 E HN 0.406 nan 8.360 nan 0.000 0.481 95 T N -2.129 112.355 114.554 -0.117 0.000 2.955 95 T HA 0.110 4.441 4.350 -0.033 0.000 0.251 95 T C 0.893 175.554 174.700 -0.064 0.000 1.002 95 T CA -0.300 61.757 62.100 -0.072 0.000 0.970 95 T CB 0.411 69.247 68.868 -0.052 0.000 1.091 95 T HN 0.047 nan 8.240 nan 0.000 0.495 96 Q N 0.049 119.795 119.800 -0.090 0.000 2.496 96 Q HA 0.771 5.092 4.340 -0.033 0.000 0.286 96 Q C -1.134 174.832 176.000 -0.057 0.000 1.103 96 Q CA -1.398 54.379 55.803 -0.044 0.000 0.813 96 Q CB 1.895 30.655 28.738 0.037 0.000 1.444 96 Q HN -0.059 nan 8.270 nan 0.000 0.443 97 R N 0.309 120.706 120.500 -0.173 0.000 2.867 97 R HA 0.605 4.925 4.340 -0.033 0.000 0.268 97 R C -0.956 175.122 176.300 -0.370 0.000 1.014 97 R CA -0.871 54.969 56.100 -0.433 0.000 0.946 97 R CB 1.665 31.198 30.300 -1.279 0.000 1.208 97 R HN 0.645 nan 8.270 nan 0.000 0.477 98 L N 1.311 122.258 121.223 -0.460 0.000 2.325 98 L HA 0.675 4.996 4.340 -0.033 0.000 0.278 98 L C -0.448 176.227 176.870 -0.325 0.000 1.023 98 L CA -1.063 53.502 54.840 -0.458 0.000 0.811 98 L CB 1.907 43.575 42.059 -0.650 0.000 1.249 98 L HN 0.171 nan 8.230 nan 0.000 0.431 99 V N 0.125 119.853 119.914 -0.310 0.000 2.841 99 V HA 0.341 4.441 4.120 -0.033 0.000 0.310 99 V C -1.089 174.859 176.094 -0.243 0.000 1.090 99 V CA -0.894 61.290 62.300 -0.192 0.000 0.930 99 V CB 2.009 33.795 31.823 -0.062 0.000 1.014 99 V HN 0.665 nan 8.190 nan 0.000 0.425 100 W N 2.118 123.315 121.300 -0.172 0.000 2.287 100 W HA 0.665 5.306 4.660 -0.032 0.000 0.313 100 W C 0.310 176.754 176.519 -0.125 0.000 1.267 100 W CA -0.387 56.851 57.345 -0.177 0.000 1.201 100 W CB 1.331 30.593 29.460 -0.330 0.000 1.196 100 W HN 0.727 nan 8.180 nan 0.000 0.536 101 A N 3.852 126.842 122.820 0.284 0.000 2.318 101 A HA 0.460 4.761 4.320 -0.033 0.000 0.317 101 A C -0.885 176.835 177.584 0.227 0.000 1.159 101 A CA -0.651 51.460 52.037 0.123 0.000 0.799 101 A CB 0.756 19.789 19.000 0.056 0.000 1.194 101 A HN 0.746 nan 8.150 nan 0.000 0.479 102 C N 2.567 121.939 119.300 0.121 0.000 2.585 102 C HA 0.564 5.004 4.460 -0.033 0.000 0.406 102 C C 1.302 176.252 174.990 -0.066 0.000 1.312 102 C CA 0.679 59.707 59.018 0.016 0.000 1.924 102 C CB -0.110 27.604 27.740 -0.044 0.000 2.578 102 C HN 1.073 nan 8.230 nan 0.000 0.580 103 A N 3.779 126.547 122.820 -0.087 0.000 2.548 103 A HA 0.646 4.946 4.320 -0.033 0.000 0.236 103 A C 0.554 178.202 177.584 0.107 0.000 1.246 103 A CA 0.579 52.644 52.037 0.046 0.000 0.993 103 A CB 0.016 19.095 19.000 0.133 0.000 1.209 103 A HN 1.459 nan 8.150 nan 0.000 0.570 104 G N -0.590 108.185 108.800 -0.042 0.000 2.768 104 G HA2 0.529 4.469 3.960 -0.033 0.000 0.297 104 G HA3 0.529 4.469 3.960 -0.033 0.000 0.297 104 G C -1.499 173.237 174.900 -0.272 0.000 1.430 104 G CA -0.235 44.887 45.100 0.037 0.000 1.030 104 G HN 0.467 nan 8.290 nan 0.000 0.553 105 V N 0.494 120.175 119.914 -0.387 0.000 3.001 105 V HA 0.839 4.939 4.120 -0.033 0.000 0.314 105 V C -0.451 175.392 176.094 -0.417 0.000 1.099 105 V CA -0.870 61.163 62.300 -0.445 0.000 0.989 105 V CB 2.245 33.858 31.823 -0.350 0.000 1.040 105 V HN 0.939 nan 8.190 nan 0.000 0.434 106 E N 1.904 121.822 120.200 -0.470 0.000 2.378 106 E HA 0.465 4.796 4.350 -0.033 0.000 0.282 106 E C -1.916 174.522 176.600 -0.269 0.000 0.910 106 E CA -0.595 55.622 56.400 -0.305 0.000 0.816 106 E CB 1.397 30.881 29.700 -0.360 0.000 1.359 106 E HN 0.563 nan 8.360 nan 0.000 0.397 107 I N 3.732 124.265 120.570 -0.062 0.000 2.337 107 I HA 0.305 4.456 4.170 -0.033 0.000 0.291 107 I C 0.809 176.840 176.117 -0.144 0.000 1.046 107 I CA 0.214 61.424 61.300 -0.149 0.000 1.324 107 I CB 1.483 39.409 38.000 -0.123 0.000 1.409 107 I HN 0.568 nan 8.210 nan 0.000 0.494 108 G N 6.722 115.402 108.800 -0.199 0.000 2.339 108 G HA2 0.436 4.376 3.960 -0.033 0.000 0.287 108 G HA3 0.436 4.376 3.960 -0.033 0.000 0.287 108 G C -0.100 174.664 174.900 -0.227 0.000 1.163 108 G CA -0.627 44.373 45.100 -0.166 0.000 0.872 108 G HN 0.319 nan 8.290 nan 0.000 0.464 109 R N 1.589 121.966 120.500 -0.205 0.000 2.407 109 R HA 0.448 4.769 4.340 -0.033 0.000 0.303 109 R C 1.041 177.229 176.300 -0.188 0.000 0.981 109 R CA -0.261 55.659 56.100 -0.300 0.000 0.905 109 R CB 1.785 31.940 30.300 -0.242 0.000 1.099 109 R HN 0.565 nan 8.270 nan 0.000 0.459 110 G N 1.768 110.445 108.800 -0.205 0.000 2.664 110 G HA2 -0.066 3.874 3.960 -0.033 0.000 0.216 110 G HA3 -0.066 3.874 3.960 -0.033 0.000 0.216 110 G C 0.206 175.056 174.900 -0.082 0.000 1.243 110 G CA 0.063 45.090 45.100 -0.121 0.000 0.859 110 G HN 0.335 nan 8.290 nan 0.000 0.574 111 Q N 1.056 120.809 119.800 -0.079 0.000 2.841 111 Q HA 0.206 4.527 4.340 -0.033 0.000 0.198 111 Q C -1.984 174.002 176.000 -0.022 0.000 1.135 111 Q CA -1.017 54.763 55.803 -0.039 0.000 1.167 111 Q CB -0.200 28.520 28.738 -0.031 0.000 1.288 111 Q HN 0.266 nan 8.270 nan 0.000 0.670 112 P HA 0.175 nan 4.420 nan 0.000 0.279 112 P C -0.521 176.790 177.300 0.019 0.000 1.252 112 P CA -0.577 62.527 63.100 0.006 0.000 0.811 112 P CB 0.648 32.353 31.700 0.009 0.000 1.035 113 L N 1.054 122.290 121.223 0.022 0.000 2.485 113 L HA 0.450 4.771 4.340 -0.033 0.000 0.275 113 L C 1.205 178.098 176.870 0.037 0.000 1.207 113 L CA 1.675 56.535 54.840 0.032 0.000 0.855 113 L CB -0.450 41.627 42.059 0.030 0.000 1.114 113 L HN 0.768 nan 8.230 nan 0.000 0.485 114 G N 1.837 110.665 108.800 0.046 0.000 2.550 114 G HA2 0.610 4.550 3.960 -0.033 0.000 0.293 114 G HA3 0.610 4.550 3.960 -0.033 0.000 0.293 114 G C -1.703 173.230 174.900 0.055 0.000 1.402 114 G CA -0.026 45.104 45.100 0.049 0.000 0.784 114 G HN 0.710 nan 8.290 nan 0.000 0.482 115 V N -2.373 117.574 119.914 0.055 0.000 2.914 115 V HA 1.068 5.169 4.120 -0.033 0.000 0.314 115 V C 0.181 176.308 176.094 0.056 0.000 1.084 115 V CA -0.090 62.249 62.300 0.066 0.000 0.963 115 V CB 1.490 33.354 31.823 0.068 0.000 1.025 115 V HN 2.047 nan 8.190 nan 0.000 0.432 116 G N 1.969 110.810 108.800 0.069 0.000 2.677 116 G HA2 0.650 4.590 3.960 -0.033 0.000 0.291 116 G HA3 0.650 4.590 3.960 -0.033 0.000 0.291 116 G C -1.698 173.222 174.900 0.033 0.000 1.435 116 G CA -1.033 44.095 45.100 0.047 0.000 0.826 116 G HN 0.897 nan 8.290 nan 0.000 0.491 117 L N 0.545 121.768 121.223 -0.001 0.000 2.334 117 L HA 0.671 4.991 4.340 -0.033 0.000 0.275 117 L C 0.138 176.916 176.870 -0.153 0.000 1.036 117 L CA -0.814 53.966 54.840 -0.099 0.000 0.807 117 L CB 2.024 44.038 42.059 -0.076 0.000 1.231 117 L HN 0.452 nan 8.230 nan 0.000 0.438 118 S N 0.211 115.661 115.700 -0.416 0.000 2.503 118 S HA 0.858 5.309 4.470 -0.033 0.000 0.301 118 S C -0.003 174.316 174.600 -0.468 0.000 1.087 118 S CA -0.641 57.215 58.200 -0.574 0.000 1.042 118 S CB 2.069 64.829 63.200 -0.734 0.000 1.043 118 S HN 0.850 nan 8.310 nan 0.000 0.489 119 G N 0.638 109.150 108.800 -0.480 0.000 2.766 119 G HA2 0.624 4.564 3.960 -0.033 0.000 0.288 119 G HA3 0.624 4.564 3.960 -0.033 0.000 0.288 119 G C -1.996 172.790 174.900 -0.190 0.000 1.408 119 G CA -0.438 44.503 45.100 -0.265 0.000 0.852 119 G HN 0.633 nan 8.290 nan 0.000 0.487 120 H N -0.114 118.862 119.070 -0.157 0.000 2.856 120 H HA 0.388 4.924 4.556 -0.033 0.000 0.355 120 H C -2.134 173.085 175.328 -0.181 0.000 1.079 120 H CA -1.530 54.456 56.048 -0.104 0.000 1.240 120 H CB 3.051 32.825 29.762 0.019 0.000 1.701 120 H HN 0.123 nan 8.280 nan 0.000 0.527 121 P HA -0.061 nan 4.420 nan 0.000 0.218 121 P C -0.203 176.699 177.300 -0.664 0.000 1.148 121 P CA 1.351 64.102 63.100 -0.581 0.000 0.822 121 P CB 0.102 31.255 31.700 -0.912 0.000 0.784 122 F N -2.855 117.367 119.950 0.454 0.000 2.597 122 F HA 0.273 4.781 4.527 -0.032 0.000 0.336 122 F C 0.183 175.962 175.800 -0.036 0.000 1.432 122 F CA -1.245 56.851 58.000 0.160 0.000 1.120 122 F CB -0.238 38.822 39.000 0.100 0.000 1.253 122 F HN -0.187 nan 8.300 nan 0.000 0.546 123 Y N 1.952 122.206 120.300 -0.076 0.000 2.511 123 Y HA 0.091 4.622 4.550 -0.032 0.000 0.332 123 Y C 0.781 176.556 175.900 -0.207 0.000 1.177 123 Y CA -0.300 57.661 58.100 -0.231 0.000 1.422 123 Y CB 0.534 38.872 38.460 -0.202 0.000 1.271 123 Y HN 0.322 nan 8.280 nan 0.000 0.550 124 N N 6.060 124.465 118.700 -0.491 0.000 2.895 124 N HA 0.034 4.754 4.740 -0.033 0.000 0.277 124 N C -1.252 174.114 175.510 -0.240 0.000 1.185 124 N CA -0.081 52.791 53.050 -0.297 0.000 1.106 124 N CB -0.219 38.086 38.487 -0.304 0.000 1.422 124 N HN 0.579 nan 8.380 nan 0.000 0.521 125 K N 3.597 123.936 120.400 -0.101 0.000 2.316 125 K HA 0.124 4.425 4.320 -0.033 0.000 0.267 125 K C 0.587 177.114 176.600 -0.122 0.000 1.025 125 K CA -0.615 55.574 56.287 -0.163 0.000 0.896 125 K CB 0.863 33.093 32.500 -0.449 0.000 1.124 125 K HN 0.283 nan 8.250 nan 0.000 0.451 126 L N 4.045 125.241 121.223 -0.045 0.000 1.950 126 L HA -0.061 4.260 4.340 -0.033 0.000 0.210 126 L C -0.202 176.680 176.870 0.020 0.000 1.079 126 L CA 2.117 56.952 54.840 -0.009 0.000 0.754 126 L CB -0.079 41.988 42.059 0.014 0.000 0.889 126 L HN 0.899 nan 8.230 nan 0.000 0.433 127 D N -3.383 117.077 120.400 0.099 0.000 2.692 127 D HA 0.214 4.834 4.640 -0.033 0.000 0.290 127 D C -1.570 174.938 176.300 0.347 0.000 1.281 127 D CA -0.659 53.437 54.000 0.160 0.000 0.804 127 D CB 0.143 41.019 40.800 0.127 0.000 1.331 127 D HN 0.021 nan 8.370 nan 0.000 0.432 128 D N -0.897 119.713 120.400 0.351 0.000 2.336 128 D HA 0.336 4.957 4.640 -0.033 0.000 0.249 128 D C 0.499 176.972 176.300 0.288 0.000 1.213 128 D CA -0.171 54.075 54.000 0.409 0.000 0.870 128 D CB 0.730 41.709 40.800 0.298 0.000 1.076 128 D HN 0.429 nan 8.370 nan 0.000 0.483 129 T N 0.007 114.754 114.554 0.321 0.000 3.214 129 T HA 0.127 4.458 4.350 -0.033 0.000 0.264 129 T C 1.100 175.940 174.700 0.233 0.000 1.012 129 T CA -0.409 61.857 62.100 0.278 0.000 0.901 129 T CB 0.167 69.260 68.868 0.374 0.000 1.070 129 T HN 0.503 nan 8.240 nan 0.000 0.561 130 E N 2.010 122.307 120.200 0.162 0.000 2.075 130 E HA -0.007 4.324 4.350 -0.033 0.000 0.190 130 E C 0.997 177.612 176.600 0.025 0.000 0.969 130 E CA 1.025 57.458 56.400 0.056 0.000 0.815 130 E CB 0.320 29.833 29.700 -0.312 0.000 0.776 130 E HN 0.569 nan 8.360 nan 0.000 0.457 131 S N 0.050 115.761 115.700 0.019 0.000 2.586 131 S HA 0.069 4.520 4.470 -0.033 0.000 0.218 131 S C -0.475 174.137 174.600 0.022 0.000 0.761 131 S CA -0.210 57.992 58.200 0.003 0.000 0.999 131 S CB -0.632 62.540 63.200 -0.047 0.000 1.634 131 S HN 0.204 nan 8.310 nan 0.000 0.482 132 S N 1.582 117.325 115.700 0.071 0.000 2.626 132 S HA 0.023 4.473 4.470 -0.033 0.000 0.303 132 S C 1.136 175.796 174.600 0.100 0.000 1.256 132 S CA -0.053 58.209 58.200 0.104 0.000 1.069 132 S CB -0.133 63.139 63.200 0.121 0.000 0.807 132 S HN 0.515 nan 8.310 nan 0.000 0.500 133 H N 2.780 121.876 119.070 0.042 0.000 2.407 133 H HA -0.229 4.308 4.556 -0.032 0.000 0.293 133 H C 1.122 176.468 175.328 0.030 0.000 1.122 133 H CA 2.105 58.172 56.048 0.031 0.000 1.232 133 H CB -0.167 29.612 29.762 0.028 0.000 1.361 133 H HN 0.898 nan 8.280 nan 0.000 0.498 134 A N -1.218 121.702 122.820 0.167 0.000 5.139 134 A HA 0.628 4.928 4.320 -0.033 0.000 0.164 134 A C -0.077 177.560 177.584 0.088 0.000 0.803 134 A CA 0.155 52.258 52.037 0.111 0.000 1.038 134 A CB -0.416 18.645 19.000 0.102 0.000 2.123 134 A HN 0.381 nan 8.150 nan 0.000 0.998 135 A N -0.676 122.186 122.820 0.070 0.000 2.245 135 A HA 0.594 4.895 4.320 -0.033 0.000 0.279 135 A C 0.746 178.369 177.584 0.065 0.000 1.290 135 A CA 1.265 53.338 52.037 0.060 0.000 0.819 135 A CB -0.619 18.407 19.000 0.044 0.000 1.173 135 A HN 2.389 nan 8.150 nan 0.000 0.508 136 T N -3.646 110.941 114.554 0.055 0.000 2.762 136 T HA 0.561 4.892 4.350 -0.033 0.000 0.301 136 T C -0.037 174.686 174.700 0.038 0.000 1.299 136 T CA -0.034 62.099 62.100 0.055 0.000 1.005 136 T CB 0.193 69.105 68.868 0.073 0.000 1.377 136 T HN 1.807 nan 8.240 nan 0.000 0.504 137 S N 1.131 116.851 115.700 0.035 0.000 2.536 137 S HA 0.010 4.461 4.470 -0.033 0.000 0.290 137 S C 0.216 174.826 174.600 0.016 0.000 1.302 137 S CA -0.332 57.881 58.200 0.022 0.000 1.037 137 S CB -0.598 62.614 63.200 0.019 0.000 0.804 137 S HN 0.911 nan 8.310 nan 0.000 0.506 138 N N 0.626 119.331 118.700 0.009 0.000 2.420 138 N HA 0.174 4.895 4.740 -0.033 0.000 0.262 138 N C 0.473 175.981 175.510 -0.003 0.000 1.144 138 N CA -0.375 52.677 53.050 0.003 0.000 0.952 138 N CB 0.427 38.915 38.487 0.002 0.000 1.081 138 N HN 0.499 nan 8.380 nan 0.000 0.480 139 V N 2.760 122.670 119.914 -0.006 0.000 3.456 139 V HA -0.191 3.909 4.120 -0.033 0.000 0.271 139 V C 2.004 178.088 176.094 -0.017 0.000 1.242 139 V CA 0.982 63.273 62.300 -0.014 0.000 1.209 139 V CB -2.191 29.620 31.823 -0.019 0.000 0.961 139 V HN 0.799 nan 8.190 nan 0.000 0.521 140 S N 0.883 116.575 115.700 -0.013 0.000 2.434 140 S HA -0.349 4.101 4.470 -0.033 0.000 0.240 140 S C 1.570 176.158 174.600 -0.020 0.000 1.052 140 S CA 2.278 60.470 58.200 -0.014 0.000 1.198 140 S CB -0.110 63.083 63.200 -0.011 0.000 1.124 140 S HN 0.787 nan 8.310 nan 0.000 0.426 141 E N 0.042 120.228 120.200 -0.022 0.000 3.875 141 E HA 0.148 4.478 4.350 -0.033 0.000 0.239 141 E C -1.189 175.389 176.600 -0.037 0.000 1.293 141 E CA 0.025 56.407 56.400 -0.030 0.000 1.646 141 E CB 0.316 29.998 29.700 -0.030 0.000 1.954 141 E HN 0.331 nan 8.360 nan 0.000 0.686 142 D N 0.807 121.186 120.400 -0.035 0.000 2.461 142 D HA 0.294 4.915 4.640 -0.033 0.000 0.240 142 D C -0.722 175.567 176.300 -0.018 0.000 1.094 142 D CA -0.218 53.758 54.000 -0.040 0.000 0.868 142 D CB 1.766 42.533 40.800 -0.055 0.000 1.062 142 D HN 0.035 nan 8.370 nan 0.000 0.530 143 V N 4.364 124.270 119.914 -0.014 0.000 2.991 143 V HA 0.247 4.347 4.120 -0.033 0.000 0.355 143 V C 0.831 176.925 176.094 0.001 0.000 1.384 143 V CA -0.430 61.868 62.300 -0.004 0.000 1.171 143 V CB -0.393 31.422 31.823 -0.012 0.000 1.190 143 V HN 0.334 nan 8.190 nan 0.000 0.540 144 R N 1.531 122.047 120.500 0.027 0.000 2.543 144 R HA 0.380 4.700 4.340 -0.033 0.000 0.277 144 R C -0.699 175.656 176.300 0.091 0.000 1.074 144 R CA 0.179 56.316 56.100 0.061 0.000 1.076 144 R CB 0.585 30.966 30.300 0.136 0.000 0.993 144 R HN 0.324 nan 8.270 nan 0.000 0.459 145 D N 0.600 121.022 120.400 0.036 0.000 2.493 145 D HA 0.102 4.722 4.640 -0.033 0.000 0.239 145 D C -0.785 175.490 176.300 -0.043 0.000 1.049 145 D CA -0.681 53.310 54.000 -0.014 0.000 1.008 145 D CB 1.318 42.071 40.800 -0.078 0.000 1.398 145 D HN 0.325 nan 8.370 nan 0.000 0.513 146 N N 1.184 119.831 118.700 -0.088 0.000 2.420 146 N HA 0.288 5.008 4.740 -0.033 0.000 0.249 146 N C -0.953 174.472 175.510 -0.143 0.000 1.033 146 N CA -0.229 52.746 53.050 -0.124 0.000 0.944 146 N CB 0.609 39.014 38.487 -0.137 0.000 1.113 146 N HN 0.284 nan 8.380 nan 0.000 0.502 147 V N 0.955 120.764 119.914 -0.174 0.000 3.078 147 V HA 0.865 4.966 4.120 -0.033 0.000 0.311 147 V C -0.199 175.758 176.094 -0.228 0.000 1.138 147 V CA -0.803 61.346 62.300 -0.252 0.000 1.007 147 V CB 1.460 32.979 31.823 -0.506 0.000 1.045 147 V HN 0.671 nan 8.190 nan 0.000 0.432 148 S N 1.598 117.188 115.700 -0.182 0.000 2.740 148 S HA 0.961 5.411 4.470 -0.033 0.000 0.300 148 S C -0.819 173.696 174.600 -0.141 0.000 1.147 148 S CA -0.402 57.694 58.200 -0.173 0.000 0.871 148 S CB 1.769 64.883 63.200 -0.142 0.000 1.173 148 S HN 2.284 nan 8.310 nan 0.000 0.510 149 V N 1.376 121.185 119.914 -0.176 0.000 2.966 149 V HA 0.407 4.507 4.120 -0.033 0.000 0.288 149 V C -2.171 173.776 176.094 -0.245 0.000 1.380 149 V CA -0.699 61.519 62.300 -0.137 0.000 0.966 149 V CB 2.068 33.871 31.823 -0.032 0.000 1.115 149 V HN 1.194 nan 8.190 nan 0.000 0.436 150 D N 5.466 125.776 120.400 -0.150 0.000 2.264 150 D HA 0.275 4.895 4.640 -0.033 0.000 0.250 150 D C -0.208 176.051 176.300 -0.069 0.000 1.113 150 D CA -0.001 53.922 54.000 -0.129 0.000 0.871 150 D CB 0.789 41.581 40.800 -0.014 0.000 1.167 150 D HN 0.557 nan 8.370 nan 0.000 0.447 151 Y N 0.358 120.582 120.300 -0.127 0.000 2.240 151 Y HA 0.047 4.576 4.550 -0.035 0.000 0.341 151 Y C 1.631 177.521 175.900 -0.017 0.000 1.326 151 Y CA -1.113 56.869 58.100 -0.197 0.000 1.569 151 Y CB 0.796 38.847 38.460 -0.681 0.000 1.426 151 Y HN 0.284 nan 8.280 nan 0.000 0.587 152 K N 1.880 122.378 120.400 0.164 0.000 2.527 152 K HA -0.123 4.178 4.320 -0.033 0.000 0.278 152 K C -0.499 176.249 176.600 0.247 0.000 0.981 152 K CA -0.120 56.245 56.287 0.130 0.000 1.009 152 K CB 0.392 32.934 32.500 0.070 0.000 0.895 152 K HN 0.653 nan 8.250 nan 0.000 0.493 153 Q N 2.875 122.792 119.800 0.195 0.000 2.257 153 Q HA 0.229 4.549 4.340 -0.033 0.000 0.255 153 Q C -1.346 174.755 176.000 0.168 0.000 0.920 153 Q CA -0.409 55.519 55.803 0.208 0.000 0.927 153 Q CB 1.510 30.343 28.738 0.158 0.000 1.229 153 Q HN 0.691 nan 8.270 nan 0.000 0.433 154 T N 3.634 118.288 114.554 0.168 0.000 2.916 154 T HA 0.410 4.740 4.350 -0.033 0.000 0.305 154 T C -1.287 173.490 174.700 0.128 0.000 1.119 154 T CA -0.702 61.487 62.100 0.148 0.000 1.008 154 T CB 1.801 70.775 68.868 0.176 0.000 1.129 154 T HN 0.607 nan 8.240 nan 0.000 0.480 155 Q N 1.737 121.601 119.800 0.107 0.000 2.285 155 Q HA 0.707 5.027 4.340 -0.033 0.000 0.269 155 Q C -1.420 174.650 176.000 0.115 0.000 1.030 155 Q CA -0.902 54.966 55.803 0.107 0.000 0.788 155 Q CB 2.475 31.167 28.738 -0.076 0.000 1.266 155 Q HN 0.630 nan 8.270 nan 0.000 0.438 156 L N -0.988 120.383 121.223 0.246 0.000 2.568 156 L HA 0.981 5.302 4.340 -0.033 0.000 0.257 156 L C -1.555 175.512 176.870 0.329 0.000 1.024 156 L CA -0.805 54.163 54.840 0.215 0.000 0.854 156 L CB 2.300 44.506 42.059 0.246 0.000 1.460 156 L HN 0.706 nan 8.230 nan 0.000 0.409 157 C N 2.013 121.467 119.300 0.257 0.000 2.832 157 C HA 0.796 5.237 4.460 -0.033 0.000 0.383 157 C C -1.211 173.920 174.990 0.235 0.000 1.046 157 C CA -0.359 58.846 59.018 0.311 0.000 1.242 157 C CB 0.106 28.103 27.740 0.429 0.000 1.693 157 C HN 0.838 nan 8.230 nan 0.000 0.497 158 I N 5.926 126.638 120.570 0.237 0.000 2.509 158 I HA 0.550 4.701 4.170 -0.033 0.000 0.293 158 I C -0.548 175.704 176.117 0.225 0.000 1.020 158 I CA -0.686 60.736 61.300 0.203 0.000 1.088 158 I CB 1.709 39.767 38.000 0.097 0.000 1.267 158 I HN 0.467 nan 8.210 nan 0.000 0.430 159 L N 4.374 125.760 121.223 0.273 0.000 2.342 159 L HA 0.923 5.244 4.340 -0.033 0.000 0.271 159 L C 0.117 176.805 176.870 -0.304 0.000 1.008 159 L CA -0.458 54.494 54.840 0.187 0.000 0.818 159 L CB 2.036 44.353 42.059 0.430 0.000 1.296 159 L HN 0.846 nan 8.230 nan 0.000 0.427 160 G N -0.134 108.354 108.800 -0.519 0.000 2.523 160 G HA2 0.350 4.290 3.960 -0.033 0.000 0.291 160 G HA3 0.350 4.290 3.960 -0.033 0.000 0.291 160 G C -0.654 174.063 174.900 -0.305 0.000 1.450 160 G CA -0.328 44.235 45.100 -0.895 0.000 0.790 160 G HN 0.743 nan 8.290 nan 0.000 0.496 161 C N -0.651 118.561 119.300 -0.146 0.000 2.742 161 C HA 0.834 5.274 4.460 -0.033 0.000 0.283 161 C C 0.765 175.866 174.990 0.185 0.000 1.451 161 C CA -0.153 58.983 59.018 0.196 0.000 1.785 161 C CB -1.382 26.533 27.740 0.291 0.000 2.664 161 C HN 1.595 nan 8.230 nan 0.000 0.544 162 A N 1.204 123.954 122.820 -0.115 0.000 2.594 162 A HA 0.922 5.223 4.320 -0.033 0.000 0.295 162 A C -3.050 173.856 177.584 -1.129 0.000 1.071 162 A CA -1.127 50.590 52.037 -0.533 0.000 0.685 162 A CB 1.126 19.998 19.000 -0.213 0.000 1.285 162 A HN 0.172 nan 8.150 nan 0.000 0.405 163 P HA 0.391 nan 4.420 nan 0.000 0.272 163 P C 0.064 177.030 177.300 -0.555 0.000 1.223 163 P CA 0.298 62.645 63.100 -1.255 0.000 0.784 163 P CB 1.053 32.088 31.700 -1.108 0.000 0.923 164 A N 2.663 125.269 122.820 -0.356 0.000 2.313 164 A HA 0.475 4.776 4.320 -0.033 0.000 0.261 164 A C 0.028 177.468 177.584 -0.241 0.000 1.090 164 A CA -0.268 51.615 52.037 -0.257 0.000 0.807 164 A CB -0.263 18.613 19.000 -0.207 0.000 1.055 164 A HN 0.448 nan 8.150 nan 0.000 0.492 165 I N 0.168 120.602 120.570 -0.227 0.000 2.441 165 I HA 0.561 4.712 4.170 -0.033 0.000 0.295 165 I C 0.820 176.798 176.117 -0.232 0.000 0.994 165 I CA 0.307 61.486 61.300 -0.202 0.000 1.144 165 I CB 1.815 39.722 38.000 -0.155 0.000 1.314 165 I HN 0.719 nan 8.210 nan 0.000 0.445 166 G N 3.931 112.614 108.800 -0.196 0.000 2.568 166 G HA2 0.787 4.728 3.960 -0.033 0.000 0.313 166 G HA3 0.787 4.728 3.960 -0.033 0.000 0.313 166 G C -1.274 173.577 174.900 -0.082 0.000 1.227 166 G CA -0.464 44.533 45.100 -0.173 0.000 0.979 166 G HN 0.624 nan 8.290 nan 0.000 0.486 167 E N -0.962 119.222 120.200 -0.026 0.000 2.369 167 E HA 0.689 5.020 4.350 -0.033 0.000 0.270 167 E C -1.232 175.406 176.600 0.064 0.000 0.909 167 E CA -1.012 55.357 56.400 -0.053 0.000 0.775 167 E CB 2.469 32.103 29.700 -0.110 0.000 1.270 167 E HN 0.803 nan 8.360 nan 0.000 0.445 168 H N -0.302 118.638 119.070 -0.216 0.000 2.969 168 H HA 0.193 4.729 4.556 -0.033 0.000 0.304 168 H C -2.046 173.094 175.328 -0.313 0.000 1.400 168 H CA -1.140 54.805 56.048 -0.172 0.000 1.182 168 H CB 0.078 29.829 29.762 -0.018 0.000 1.865 168 H HN 0.640 nan 8.280 nan 0.000 0.512 169 W N 1.506 122.788 121.300 -0.031 0.000 2.390 169 W HA 0.715 5.354 4.660 -0.034 0.000 0.312 169 W C 0.069 176.549 176.519 -0.065 0.000 1.123 169 W CA -0.002 57.277 57.345 -0.111 0.000 1.202 169 W CB 1.690 31.111 29.460 -0.065 0.000 1.251 169 W HN 0.819 nan 8.180 nan 0.000 0.511 170 A N 2.743 125.599 122.820 0.060 0.000 2.387 170 A HA 0.614 4.914 4.320 -0.033 0.000 0.298 170 A C -0.863 176.769 177.584 0.081 0.000 1.165 170 A CA -1.148 50.933 52.037 0.074 0.000 0.814 170 A CB 1.308 20.319 19.000 0.018 0.000 1.357 170 A HN 0.542 nan 8.150 nan 0.000 0.443 171 K N 1.114 121.551 120.400 0.061 0.000 2.336 171 K HA 0.291 4.592 4.320 -0.033 0.000 0.290 171 K C 0.611 177.232 176.600 0.035 0.000 1.067 171 K CA 0.203 56.517 56.287 0.045 0.000 0.962 171 K CB -0.240 32.281 32.500 0.035 0.000 1.008 171 K HN 0.860 nan 8.250 nan 0.000 0.467 172 G N 3.094 111.918 108.800 0.039 0.000 2.562 172 G HA2 -0.062 3.878 3.960 -0.033 0.000 0.233 172 G HA3 -0.062 3.878 3.960 -0.033 0.000 0.233 172 G C -0.298 174.612 174.900 0.018 0.000 1.266 172 G CA -0.414 44.703 45.100 0.028 0.000 0.852 172 G HN 0.663 nan 8.290 nan 0.000 0.581 173 T N 0.780 115.341 114.554 0.011 0.000 2.916 173 T HA 0.416 4.747 4.350 -0.033 0.000 0.303 173 T C 0.756 175.461 174.700 0.008 0.000 1.025 173 T CA 0.325 62.429 62.100 0.008 0.000 1.142 173 T CB 1.210 70.080 68.868 0.004 0.000 0.947 173 T HN 0.870 nan 8.240 nan 0.000 0.544 174 A N 3.606 126.430 122.820 0.007 0.000 2.404 174 A HA 0.482 4.782 4.320 -0.033 0.000 0.273 174 A C 0.882 178.468 177.584 0.004 0.000 1.144 174 A CA -0.859 51.181 52.037 0.005 0.000 0.806 174 A CB -0.194 18.809 19.000 0.004 0.000 1.080 174 A HN 0.920 nan 8.150 nan 0.000 0.509 175 S N 2.560 118.262 115.700 0.004 0.000 2.533 175 S HA 0.131 4.581 4.470 -0.033 0.000 0.282 175 S C 0.955 175.556 174.600 0.002 0.000 1.304 175 S CA -0.006 58.195 58.200 0.003 0.000 1.063 175 S CB 0.809 64.011 63.200 0.003 0.000 0.881 175 S HN 0.784 nan 8.310 nan 0.000 0.493 176 K N 2.327 122.727 120.400 0.001 0.000 2.148 176 K HA -0.138 4.163 4.320 -0.033 0.000 0.204 176 K C 2.154 178.754 176.600 0.000 0.000 1.050 176 K CA 1.454 57.741 56.287 0.000 0.000 0.942 176 K CB -0.672 31.828 32.500 -0.000 0.000 0.724 176 K HN 0.705 nan 8.250 nan 0.000 0.446 177 S N 0.698 116.398 115.700 0.000 0.000 2.356 177 S HA -0.123 4.328 4.470 -0.033 0.000 0.223 177 S C 1.359 175.960 174.600 0.000 0.000 1.032 177 S CA 0.516 58.716 58.200 0.000 0.000 1.005 177 S CB -0.160 63.041 63.200 0.001 0.000 0.867 177 S HN 0.200 nan 8.310 nan 0.000 0.449 178 R N 2.438 122.938 120.500 0.001 0.000 2.513 178 R HA 0.437 4.758 4.340 -0.033 0.000 0.283 178 R C -2.985 173.315 176.300 0.000 0.000 1.535 178 R CA -2.190 53.910 56.100 0.000 0.000 1.315 178 R CB 1.027 31.327 30.300 0.001 0.000 1.163 178 R HN 0.387 nan 8.270 nan 0.000 0.573 179 P HA 0.039 nan 4.420 nan 0.000 0.271 179 P C -0.576 176.723 177.300 -0.001 0.000 1.233 179 P CA -0.542 62.558 63.100 -0.000 0.000 0.789 179 P CB 1.021 32.720 31.700 -0.001 0.000 0.951 180 L N 1.389 122.611 121.223 -0.001 0.000 2.316 180 L HA 0.252 4.573 4.340 -0.033 0.000 0.280 180 L C 0.052 176.920 176.870 -0.003 0.000 1.006 180 L CA -0.238 54.601 54.840 -0.002 0.000 0.836 180 L CB 0.731 42.790 42.059 -0.001 0.000 1.221 180 L HN 0.399 nan 8.230 nan 0.000 0.418 181 S N 2.683 118.381 115.700 -0.004 0.000 2.549 181 S HA 0.241 4.691 4.470 -0.033 0.000 0.283 181 S C 0.053 174.650 174.600 -0.005 0.000 1.320 181 S CA -0.551 57.647 58.200 -0.004 0.000 1.058 181 S CB 0.714 63.911 63.200 -0.005 0.000 0.882 181 S HN 0.663 nan 8.310 nan 0.000 0.498 182 Q N 1.676 121.473 119.800 -0.006 0.000 2.315 182 Q HA 0.406 4.727 4.340 -0.033 0.000 0.289 182 Q C 1.350 177.345 176.000 -0.009 0.000 1.044 182 Q CA 1.614 57.413 55.803 -0.007 0.000 0.920 182 Q CB -0.074 28.660 28.738 -0.007 0.000 1.214 182 Q HN 1.313 nan 8.270 nan 0.000 0.392 183 G N 2.996 111.789 108.800 -0.010 0.000 2.279 183 G HA2 -0.237 3.703 3.960 -0.033 0.000 0.223 183 G HA3 -0.237 3.703 3.960 -0.033 0.000 0.223 183 G C -0.189 174.703 174.900 -0.013 0.000 1.015 183 G CA -0.010 45.082 45.100 -0.013 0.000 0.621 183 G HN 0.664 nan 8.290 nan 0.000 0.506 184 D N 0.060 120.453 120.400 -0.011 0.000 2.360 184 D HA 0.457 5.078 4.640 -0.033 0.000 0.242 184 D C 0.744 177.037 176.300 -0.013 0.000 1.184 184 D CA 0.274 54.267 54.000 -0.011 0.000 0.930 184 D CB 1.037 41.832 40.800 -0.009 0.000 1.161 184 D HN 0.440 nan 8.370 nan 0.000 0.447 185 C N 3.253 122.544 119.300 -0.015 0.000 2.499 185 C HA 0.447 4.887 4.460 -0.033 0.000 0.386 185 C C -1.949 173.033 174.990 -0.013 0.000 1.293 185 C CA -1.408 57.600 59.018 -0.018 0.000 1.884 185 C CB -0.541 27.184 27.740 -0.025 0.000 2.509 185 C HN 0.456 nan 8.230 nan 0.000 0.566 186 P HA 0.355 nan 4.420 nan 0.000 0.274 186 P C -2.775 174.524 177.300 -0.002 0.000 1.246 186 P CA -0.949 62.149 63.100 -0.003 0.000 0.795 186 P CB 0.253 31.954 31.700 0.002 0.000 1.006 187 P HA 0.220 nan 4.420 nan 0.000 0.285 187 P C -0.585 176.741 177.300 0.044 0.000 1.259 187 P CA -0.311 62.799 63.100 0.017 0.000 0.794 187 P CB 0.684 32.397 31.700 0.021 0.000 0.940 188 L N 2.322 123.580 121.223 0.059 0.000 2.350 188 L HA 0.423 4.744 4.340 -0.033 0.000 0.275 188 L C 0.839 177.874 176.870 0.274 0.000 1.099 188 L CA 0.085 55.017 54.840 0.153 0.000 0.808 188 L CB -0.022 42.081 42.059 0.074 0.000 1.149 188 L HN 0.580 nan 8.230 nan 0.000 0.442 189 E N 1.697 122.059 120.200 0.270 0.000 2.293 189 E HA 0.368 4.698 4.350 -0.033 0.000 0.270 189 E C -1.537 175.018 176.600 -0.076 0.000 0.879 189 E CA -0.924 55.559 56.400 0.138 0.000 0.756 189 E CB 2.502 32.216 29.700 0.024 0.000 1.208 189 E HN 0.351 nan 8.360 nan 0.000 0.428 190 L N 3.780 124.756 121.223 -0.411 0.000 2.319 190 L HA 0.355 4.675 4.340 -0.033 0.000 0.280 190 L C -0.762 175.794 176.870 -0.524 0.000 1.099 190 L CA 0.364 54.679 54.840 -0.875 0.000 0.828 190 L CB 0.533 42.042 42.059 -0.915 0.000 1.150 190 L HN 0.436 nan 8.230 nan 0.000 0.442 191 K N 3.832 123.883 120.400 -0.581 0.000 2.292 191 K HA 0.409 4.709 4.320 -0.033 0.000 0.257 191 K C -0.824 175.599 176.600 -0.294 0.000 0.940 191 K CA -0.916 55.131 56.287 -0.399 0.000 0.811 191 K CB 1.327 33.566 32.500 -0.435 0.000 1.120 191 K HN 0.560 nan 8.250 nan 0.000 0.428 192 N N 1.054 119.649 118.700 -0.176 0.000 2.509 192 N HA 0.307 5.028 4.740 -0.033 0.000 0.287 192 N C -0.565 174.909 175.510 -0.060 0.000 1.121 192 N CA 0.151 53.132 53.050 -0.115 0.000 0.977 192 N CB 1.842 40.267 38.487 -0.104 0.000 1.167 192 N HN 0.608 nan 8.380 nan 0.000 0.476 193 T N -1.173 113.356 114.554 -0.042 0.000 2.830 193 T HA 0.340 4.670 4.350 -0.033 0.000 0.322 193 T C -1.346 173.316 174.700 -0.064 0.000 1.501 193 T CA -0.641 61.446 62.100 -0.023 0.000 1.036 193 T CB 0.499 69.393 68.868 0.043 0.000 1.379 193 T HN 0.011 nan 8.240 nan 0.000 0.493 194 V N 4.013 123.889 119.914 -0.063 0.000 2.583 194 V HA 0.400 4.500 4.120 -0.033 0.000 0.287 194 V C 0.416 176.446 176.094 -0.107 0.000 1.051 194 V CA -0.607 61.641 62.300 -0.088 0.000 1.010 194 V CB 1.047 32.842 31.823 -0.048 0.000 0.988 194 V HN 0.745 nan 8.190 nan 0.000 0.478 195 L N 5.527 126.655 121.223 -0.159 0.000 2.312 195 L HA 0.335 4.656 4.340 -0.033 0.000 0.287 195 L C 0.508 177.338 176.870 -0.066 0.000 1.091 195 L CA 0.096 54.793 54.840 -0.237 0.000 0.846 195 L CB 0.135 41.925 42.059 -0.448 0.000 1.219 195 L HN 0.702 nan 8.230 nan 0.000 0.439 196 E N 1.557 121.728 120.200 -0.048 0.000 2.283 196 E HA 0.118 4.449 4.350 -0.033 0.000 0.271 196 E C -0.679 175.953 176.600 0.053 0.000 1.031 196 E CA -0.821 55.577 56.400 -0.003 0.000 0.868 196 E CB 1.368 30.985 29.700 -0.139 0.000 1.094 196 E HN 0.400 nan 8.360 nan 0.000 0.401 197 D N 0.411 120.877 120.400 0.109 0.000 2.487 197 D HA 0.135 4.755 4.640 -0.033 0.000 0.243 197 D C 0.836 177.181 176.300 0.075 0.000 1.154 197 D CA 1.667 55.730 54.000 0.105 0.000 0.876 197 D CB 0.255 41.125 40.800 0.116 0.000 1.161 197 D HN 0.572 nan 8.370 nan 0.000 0.478 198 G N 3.224 112.096 108.800 0.120 0.000 2.213 198 G HA2 -0.216 3.725 3.960 -0.033 0.000 0.226 198 G HA3 -0.216 3.725 3.960 -0.033 0.000 0.226 198 G C -0.025 174.960 174.900 0.142 0.000 0.992 198 G CA -0.024 45.144 45.100 0.113 0.000 0.632 198 G HN 0.631 nan 8.290 nan 0.000 0.511 199 D N 1.631 122.132 120.400 0.169 0.000 2.399 199 D HA 0.412 5.032 4.640 -0.033 0.000 0.241 199 D C 1.202 177.694 176.300 0.320 0.000 1.133 199 D CA 0.194 54.311 54.000 0.195 0.000 0.890 199 D CB 0.498 41.383 40.800 0.140 0.000 1.201 199 D HN 0.068 nan 8.370 nan 0.000 0.432 200 M N 1.391 121.143 119.600 0.253 0.000 2.235 200 M HA 0.151 4.612 4.480 -0.033 0.000 0.351 200 M C 0.279 176.744 176.300 0.275 0.000 1.178 200 M CA -0.710 54.732 55.300 0.236 0.000 1.143 200 M CB 0.804 33.510 32.600 0.176 0.000 1.530 200 M HN 0.124 nan 8.290 nan 0.000 0.461 201 V N -0.497 119.495 119.914 0.130 0.000 3.336 201 V HA 0.329 4.429 4.120 -0.033 0.000 0.304 201 V C 0.217 176.407 176.094 0.159 0.000 1.073 201 V CA -1.103 61.269 62.300 0.119 0.000 1.074 201 V CB 0.458 32.246 31.823 -0.058 0.000 1.161 201 V HN 0.808 nan 8.190 nan 0.000 0.460 202 D N 1.228 121.750 120.400 0.204 0.000 2.487 202 D HA 0.095 4.716 4.640 -0.033 0.000 0.243 202 D C 1.225 177.538 176.300 0.021 0.000 1.154 202 D CA 0.907 54.986 54.000 0.131 0.000 0.876 202 D CB 1.231 42.088 40.800 0.094 0.000 1.161 202 D HN 0.953 nan 8.370 nan 0.000 0.478 203 T N 0.588 115.061 114.554 -0.135 0.000 3.040 203 T HA 0.351 4.681 4.350 -0.033 0.000 0.250 203 T C 1.278 175.842 174.700 -0.225 0.000 1.058 203 T CA 0.222 62.077 62.100 -0.409 0.000 0.988 203 T CB 0.304 68.258 68.868 -1.524 0.000 0.993 203 T HN 0.644 nan 8.240 nan 0.000 0.519 204 G N 0.323 109.072 108.800 -0.084 0.000 2.155 204 G HA2 -0.135 3.806 3.960 -0.033 0.000 0.130 204 G HA3 -0.135 3.806 3.960 -0.033 0.000 0.130 204 G C -0.013 174.787 174.900 -0.168 0.000 1.027 204 G CA -0.330 44.706 45.100 -0.106 0.000 0.705 204 G HN 0.481 nan 8.290 nan 0.000 0.496 205 Y N 1.022 121.352 120.300 0.049 0.000 2.636 205 Y HA 0.475 5.007 4.550 -0.030 0.000 0.260 205 Y C 1.449 177.504 175.900 0.258 0.000 1.177 205 Y CA 0.589 58.788 58.100 0.165 0.000 1.209 205 Y CB 1.059 39.620 38.460 0.168 0.000 1.166 205 Y HN 1.052 nan 8.280 nan 0.000 0.531 206 G N 0.695 109.656 108.800 0.267 0.000 2.663 206 G HA2 0.106 4.046 3.960 -0.033 0.000 0.686 206 G HA3 0.106 4.046 3.960 -0.033 0.000 0.686 206 G C -0.743 174.304 174.900 0.244 0.000 1.246 206 G CA -0.740 44.478 45.100 0.197 0.000 0.795 206 G HN 0.497 nan 8.290 nan 0.000 0.627 207 A N 1.395 124.349 122.820 0.223 0.000 2.316 207 A HA 0.820 5.120 4.320 -0.033 0.000 0.311 207 A C 0.593 178.342 177.584 0.275 0.000 1.339 207 A CA 1.042 53.241 52.037 0.270 0.000 0.960 207 A CB -0.493 18.683 19.000 0.293 0.000 1.152 207 A HN 2.084 nan 8.150 nan 0.000 0.547 208 M N 0.287 119.946 119.600 0.098 0.000 3.008 208 M HA 0.520 4.981 4.480 -0.033 0.000 0.271 208 M C -1.645 174.589 176.300 -0.109 0.000 1.265 208 M CA -0.881 54.420 55.300 0.001 0.000 0.817 208 M CB 1.399 33.842 32.600 -0.262 0.000 1.638 208 M HN 0.235 nan 8.290 nan 0.000 0.479 209 D N 0.793 121.183 120.400 -0.017 0.000 2.500 209 D HA 0.366 4.987 4.640 -0.033 0.000 0.219 209 D C -0.118 176.154 176.300 -0.048 0.000 1.137 209 D CA -0.195 53.813 54.000 0.014 0.000 0.946 209 D CB -0.060 40.820 40.800 0.132 0.000 1.022 209 D HN 0.552 nan 8.370 nan 0.000 0.518 210 F N 0.986 120.973 119.950 0.062 0.000 2.365 210 F HA -0.161 4.346 4.527 -0.033 0.000 0.300 210 F C 2.680 178.496 175.800 0.026 0.000 1.090 210 F CA 0.879 58.901 58.000 0.035 0.000 1.408 210 F CB -0.051 38.956 39.000 0.011 0.000 1.060 210 F HN 0.341 nan 8.300 nan 0.000 0.534 211 S N -1.193 114.620 115.700 0.189 0.000 2.428 211 S HA -0.126 4.324 4.470 -0.033 0.000 0.230 211 S C 1.774 176.421 174.600 0.078 0.000 1.014 211 S CA 1.291 59.563 58.200 0.120 0.000 0.957 211 S CB -0.911 62.348 63.200 0.099 0.000 0.784 211 S HN 0.430 nan 8.310 nan 0.000 0.499 212 T N -2.271 112.323 114.554 0.067 0.000 3.010 212 T HA 0.404 4.734 4.350 -0.033 0.000 0.257 212 T C 1.090 175.809 174.700 0.032 0.000 1.020 212 T CA -0.240 61.888 62.100 0.046 0.000 0.938 212 T CB 0.035 68.933 68.868 0.050 0.000 1.049 212 T HN 0.214 nan 8.240 nan 0.000 0.522 213 L N 0.622 121.859 121.223 0.023 0.000 2.638 213 L HA 0.484 4.804 4.340 -0.033 0.000 0.232 213 L C 0.355 177.229 176.870 0.008 0.000 1.099 213 L CA 0.601 55.441 54.840 0.000 0.000 0.883 213 L CB 0.077 42.112 42.059 -0.040 0.000 1.136 213 L HN 0.340 nan 8.230 nan 0.000 0.492 214 Q N -0.625 119.198 119.800 0.039 0.000 2.490 214 Q HA 0.169 4.489 4.340 -0.033 0.000 0.255 214 Q C -0.206 175.809 176.000 0.026 0.000 0.997 214 Q CA -0.308 55.517 55.803 0.037 0.000 0.709 214 Q CB 1.324 30.111 28.738 0.081 0.000 1.255 214 Q HN -0.008 nan 8.270 nan 0.000 0.486 215 D N 0.491 120.894 120.400 0.005 0.000 2.218 215 D HA -0.138 4.482 4.640 -0.033 0.000 0.204 215 D C 1.360 177.654 176.300 -0.010 0.000 0.976 215 D CA 1.428 55.428 54.000 -0.000 0.000 0.853 215 D CB 0.238 41.033 40.800 -0.009 0.000 0.939 215 D HN 0.440 nan 8.370 nan 0.000 0.481 216 T N 0.528 115.066 114.554 -0.028 0.000 2.635 216 T HA -0.213 4.118 4.350 -0.033 0.000 0.267 216 T C 0.992 175.666 174.700 -0.043 0.000 1.040 216 T CA 1.645 63.714 62.100 -0.052 0.000 1.156 216 T CB -0.156 68.657 68.868 -0.091 0.000 0.863 216 T HN 0.241 nan 8.240 nan 0.000 0.430 217 K N -1.377 119.005 120.400 -0.030 0.000 3.338 217 K HA -0.133 4.167 4.320 -0.033 0.000 0.292 217 K C -0.232 176.328 176.600 -0.066 0.000 1.268 217 K CA 0.421 56.715 56.287 0.012 0.000 0.853 217 K CB -2.245 30.290 32.500 0.059 0.000 1.342 217 K HN 0.472 nan 8.250 nan 0.000 0.501 218 C N -0.188 118.960 119.300 -0.254 0.000 3.725 218 C HA 0.118 4.559 4.460 -0.033 0.000 0.294 218 C C 1.390 176.036 174.990 -0.573 0.000 2.443 218 C CA -0.714 57.938 59.018 -0.610 0.000 1.613 218 C CB 0.128 27.610 27.740 -0.430 0.000 3.378 218 C HN 0.332 nan 8.230 nan 0.000 0.406 219 E N 1.442 121.395 120.200 -0.413 0.000 2.318 219 E HA 0.103 4.433 4.350 -0.033 0.000 0.193 219 E C 0.821 177.063 176.600 -0.595 0.000 0.998 219 E CA 0.991 57.114 56.400 -0.461 0.000 0.859 219 E CB 0.516 30.100 29.700 -0.192 0.000 0.812 219 E HN 0.654 nan 8.360 nan 0.000 0.492 220 V N -2.543 117.084 119.914 -0.478 0.000 3.181 220 V HA 0.545 4.646 4.120 -0.033 0.000 0.308 220 V C -2.983 173.010 176.094 -0.168 0.000 1.214 220 V CA -3.058 58.936 62.300 -0.511 0.000 1.053 220 V CB 1.713 33.009 31.823 -0.878 0.000 1.069 220 V HN -0.287 nan 8.190 nan 0.000 0.441 221 P HA 0.203 nan 4.420 nan 0.000 0.268 221 P C 0.702 178.006 177.300 0.007 0.000 1.208 221 P CA -0.144 62.972 63.100 0.026 0.000 0.777 221 P CB 0.430 32.115 31.700 -0.025 0.000 0.875 222 L N 2.183 123.380 121.223 -0.043 0.000 2.189 222 L HA -0.207 4.114 4.340 -0.033 0.000 0.214 222 L C 1.515 178.417 176.870 0.053 0.000 1.097 222 L CA 2.013 56.837 54.840 -0.026 0.000 0.764 222 L CB -1.225 40.776 42.059 -0.096 0.000 0.900 222 L HN 0.464 nan 8.230 nan 0.000 0.436 223 D N -1.585 118.832 120.400 0.030 0.000 2.340 223 D HA -0.088 4.532 4.640 -0.033 0.000 0.220 223 D C 1.586 177.942 176.300 0.093 0.000 1.039 223 D CA 0.793 54.871 54.000 0.131 0.000 0.866 223 D CB -0.214 40.708 40.800 0.203 0.000 0.913 223 D HN 0.575 nan 8.370 nan 0.000 0.523 224 I N -3.804 116.760 120.570 -0.010 0.000 4.526 224 I HA 0.220 4.370 4.170 -0.033 0.000 0.330 224 I C 1.921 177.951 176.117 -0.146 0.000 1.323 224 I CA -0.574 60.664 61.300 -0.103 0.000 1.218 224 I CB -0.059 37.757 38.000 -0.306 0.000 1.233 224 I HN -0.008 nan 8.210 nan 0.000 0.430 225 C N 2.200 121.435 119.300 -0.108 0.000 2.381 225 C HA -0.229 4.212 4.460 -0.033 0.000 0.273 225 C C 1.908 176.933 174.990 0.057 0.000 1.160 225 C CA 1.961 60.954 59.018 -0.041 0.000 1.817 225 C CB -0.873 26.918 27.740 0.084 0.000 2.123 225 C HN 0.706 nan 8.230 nan 0.000 0.464 226 Q N 0.184 120.034 119.800 0.084 0.000 2.144 226 Q HA 0.313 4.634 4.340 -0.033 0.000 0.305 226 Q C -0.225 175.844 176.000 0.115 0.000 0.876 226 Q CA 0.076 55.944 55.803 0.108 0.000 1.130 226 Q CB 1.137 29.926 28.738 0.084 0.000 1.267 226 Q HN 0.742 nan 8.270 nan 0.000 0.433 227 S N -0.334 115.451 115.700 0.141 0.000 2.810 227 S HA 0.655 5.106 4.470 -0.033 0.000 0.315 227 S C -0.063 174.652 174.600 0.192 0.000 1.138 227 S CA -0.677 57.604 58.200 0.135 0.000 0.889 227 S CB 1.617 64.887 63.200 0.118 0.000 1.236 227 S HN 0.184 nan 8.310 nan 0.000 0.548 228 I N 0.979 121.616 120.570 0.111 0.000 2.378 228 I HA 0.329 4.479 4.170 -0.033 0.000 0.291 228 I C -0.921 175.253 176.117 0.095 0.000 0.992 228 I CA -0.450 60.874 61.300 0.040 0.000 1.154 228 I CB 1.139 39.016 38.000 -0.206 0.000 1.315 228 I HN 0.478 nan 8.210 nan 0.000 0.448 229 C N 6.722 126.143 119.300 0.202 0.000 2.285 229 C HA 0.363 4.804 4.460 -0.033 0.000 0.335 229 C C 0.496 175.611 174.990 0.209 0.000 1.267 229 C CA -0.687 58.478 59.018 0.245 0.000 1.762 229 C CB -0.235 27.733 27.740 0.381 0.000 2.365 229 C HN 0.683 nan 8.230 nan 0.000 0.527 230 K N 2.126 122.679 120.400 0.255 0.000 2.185 230 K HA 0.569 4.870 4.320 -0.033 0.000 0.240 230 K C -1.284 175.577 176.600 0.435 0.000 0.983 230 K CA -0.609 55.839 56.287 0.268 0.000 0.873 230 K CB 1.794 34.368 32.500 0.124 0.000 1.118 230 K HN 0.600 nan 8.250 nan 0.000 0.441 231 Y N 1.017 121.425 120.300 0.180 0.000 2.421 231 Y HA 0.285 4.815 4.550 -0.034 0.000 0.339 231 Y C -2.738 173.183 175.900 0.035 0.000 0.996 231 Y CA -2.656 55.560 58.100 0.193 0.000 1.046 231 Y CB 1.723 40.288 38.460 0.176 0.000 1.226 231 Y HN 0.389 nan 8.280 nan 0.000 0.445 232 P HA -0.076 nan 4.420 nan 0.000 0.261 232 P C -0.550 176.294 177.300 -0.759 0.000 1.173 232 P CA 0.653 63.294 63.100 -0.765 0.000 0.760 232 P CB 0.497 31.399 31.700 -1.330 0.000 0.783 233 D N 2.795 122.921 120.400 -0.457 0.000 2.713 233 D HA 0.028 4.648 4.640 -0.033 0.000 0.229 233 D C 0.655 176.829 176.300 -0.211 0.000 1.136 233 D CA -0.162 53.689 54.000 -0.249 0.000 1.010 233 D CB -0.607 40.101 40.800 -0.152 0.000 1.084 233 D HN 0.313 nan 8.370 nan 0.000 0.495 234 Y N 0.355 120.583 120.300 -0.121 0.000 2.228 234 Y HA -0.260 4.271 4.550 -0.031 0.000 0.285 234 Y C 2.217 178.092 175.900 -0.042 0.000 1.178 234 Y CA 0.849 58.898 58.100 -0.084 0.000 1.202 234 Y CB -0.130 38.281 38.460 -0.081 0.000 0.974 234 Y HN 0.298 nan 8.280 nan 0.000 0.527 235 L N -0.532 120.763 121.223 0.120 0.000 2.005 235 L HA -0.253 4.067 4.340 -0.033 0.000 0.207 235 L C 2.685 179.575 176.870 0.033 0.000 1.072 235 L CA 1.709 56.594 54.840 0.076 0.000 0.744 235 L CB -0.620 41.481 42.059 0.071 0.000 0.895 235 L HN 0.205 nan 8.230 nan 0.000 0.433 236 Q N 0.207 120.010 119.800 0.004 0.000 2.135 236 Q HA -0.241 4.080 4.340 -0.033 0.000 0.204 236 Q C 2.055 178.045 176.000 -0.017 0.000 0.981 236 Q CA 1.996 57.789 55.803 -0.017 0.000 0.856 236 Q CB -0.257 28.453 28.738 -0.047 0.000 0.902 236 Q HN 0.422 nan 8.270 nan 0.000 0.425 237 M N -0.656 118.929 119.600 -0.025 0.000 2.447 237 M HA -0.004 4.456 4.480 -0.033 0.000 0.264 237 M C 1.956 178.263 176.300 0.012 0.000 1.095 237 M CA 0.895 56.182 55.300 -0.022 0.000 1.125 237 M CB 0.227 32.797 32.600 -0.051 0.000 1.389 237 M HN 0.173 nan 8.290 nan 0.000 0.459 238 S N 0.652 116.369 115.700 0.028 0.000 2.371 238 S HA -0.034 4.417 4.470 -0.033 0.000 0.224 238 S C 2.058 176.669 174.600 0.018 0.000 1.029 238 S CA 1.238 59.456 58.200 0.030 0.000 0.978 238 S CB -0.216 63.005 63.200 0.035 0.000 0.833 238 S HN 0.556 nan 8.310 nan 0.000 0.466 239 A N 1.411 124.240 122.820 0.016 0.000 1.933 239 A HA -0.068 4.232 4.320 -0.033 0.000 0.218 239 A C 0.952 178.543 177.584 0.012 0.000 1.175 239 A CA 0.827 52.871 52.037 0.011 0.000 0.628 239 A CB -0.776 18.229 19.000 0.008 0.000 0.814 239 A HN 0.475 nan 8.150 nan 0.000 0.444 240 D N 0.387 120.798 120.400 0.018 0.000 2.793 240 D HA -0.019 4.602 4.640 -0.033 0.000 0.230 240 D C -0.740 175.585 176.300 0.041 0.000 1.139 240 D CA -0.355 53.665 54.000 0.033 0.000 0.838 240 D CB 0.732 41.563 40.800 0.050 0.000 1.149 240 D HN 0.193 nan 8.370 nan 0.000 0.526 241 P HA -0.222 nan 4.420 nan 0.000 0.216 241 P C 0.873 178.137 177.300 -0.060 0.000 1.153 241 P CA 1.525 64.568 63.100 -0.096 0.000 0.858 241 P CB -0.046 31.497 31.700 -0.261 0.000 0.789 242 Y N -0.472 119.938 120.300 0.182 0.000 2.397 242 Y HA 0.244 4.774 4.550 -0.033 0.000 0.292 242 Y C 1.924 177.990 175.900 0.277 0.000 1.115 242 Y CA 0.880 59.125 58.100 0.241 0.000 1.208 242 Y CB -0.581 37.976 38.460 0.162 0.000 1.046 242 Y HN 0.048 nan 8.280 nan 0.000 0.552 243 G N 0.660 109.646 108.800 0.310 0.000 2.225 243 G HA2 -0.264 3.676 3.960 -0.033 0.000 0.264 243 G HA3 -0.264 3.676 3.960 -0.033 0.000 0.264 243 G C 0.261 175.309 174.900 0.246 0.000 1.060 243 G CA 0.541 45.784 45.100 0.239 0.000 0.833 243 G HN 0.354 nan 8.290 nan 0.000 0.498 244 D N -0.037 120.497 120.400 0.222 0.000 2.333 244 D HA 0.078 4.698 4.640 -0.033 0.000 0.208 244 D C 2.411 178.683 176.300 -0.048 0.000 0.984 244 D CA 1.074 55.171 54.000 0.161 0.000 0.873 244 D CB 0.058 40.984 40.800 0.210 0.000 0.935 244 D HN 0.428 nan 8.370 nan 0.000 0.521 245 S N 0.312 115.981 115.700 -0.052 0.000 2.387 245 S HA -0.022 4.429 4.470 -0.033 0.000 0.226 245 S C 1.127 175.609 174.600 -0.197 0.000 1.026 245 S CA 0.579 58.692 58.200 -0.145 0.000 0.972 245 S CB -0.061 63.078 63.200 -0.102 0.000 0.814 245 S HN 0.391 nan 8.310 nan 0.000 0.477 246 M N -0.201 119.317 119.600 -0.138 0.000 2.234 246 M HA 0.502 4.962 4.480 -0.033 0.000 0.267 246 M C -1.166 175.166 176.300 0.053 0.000 1.022 246 M CA -0.784 54.445 55.300 -0.118 0.000 0.993 246 M CB 1.185 33.776 32.600 -0.014 0.000 1.836 246 M HN 0.023 nan 8.290 nan 0.000 0.479 247 F N 1.071 121.117 119.950 0.160 0.000 2.698 247 F HA 0.719 5.226 4.527 -0.033 0.000 0.304 247 F C -1.188 174.773 175.800 0.269 0.000 1.108 247 F CA -1.661 56.441 58.000 0.169 0.000 1.263 247 F CB -0.169 38.921 39.000 0.150 0.000 1.013 247 F HN 0.528 nan 8.300 nan 0.000 0.532 248 F N 1.492 121.638 119.950 0.327 0.000 2.639 248 F HA 0.524 5.032 4.527 -0.032 0.000 0.320 248 F C -1.859 174.010 175.800 0.115 0.000 1.128 248 F CA -1.656 56.470 58.000 0.209 0.000 1.037 248 F CB 1.112 40.263 39.000 0.251 0.000 1.288 248 F HN 0.170 nan 8.300 nan 0.000 0.463 249 C N 7.875 126.897 119.300 -0.464 0.000 2.607 249 C HA 0.858 5.298 4.460 -0.033 0.000 0.350 249 C C -2.354 172.366 174.990 -0.450 0.000 1.101 249 C CA -0.587 58.276 59.018 -0.258 0.000 1.282 249 C CB 0.367 28.085 27.740 -0.036 0.000 1.825 249 C HN 0.802 nan 8.230 nan 0.000 0.460 250 L N 6.533 127.562 121.223 -0.324 0.000 2.404 250 L HA 0.767 5.088 4.340 -0.033 0.000 0.272 250 L C -0.004 176.779 176.870 -0.145 0.000 0.980 250 L CA 0.019 54.673 54.840 -0.309 0.000 0.836 250 L CB 1.610 43.429 42.059 -0.401 0.000 1.238 250 L HN 0.916 nan 8.230 nan 0.000 0.408 251 R N 2.492 122.905 120.500 -0.145 0.000 2.837 251 R HA 0.943 5.263 4.340 -0.033 0.000 0.271 251 R C -0.827 175.429 176.300 -0.074 0.000 0.993 251 R CA -1.132 54.923 56.100 -0.076 0.000 0.931 251 R CB 2.092 32.328 30.300 -0.107 0.000 1.206 251 R HN 0.423 nan 8.270 nan 0.000 0.474 252 R N 1.244 121.733 120.500 -0.017 0.000 3.090 252 R HA 0.111 4.431 4.340 -0.033 0.000 0.279 252 R C -1.514 174.809 176.300 0.038 0.000 1.462 252 R CA -0.275 55.818 56.100 -0.013 0.000 1.044 252 R CB 1.064 31.332 30.300 -0.054 0.000 1.365 252 R HN 0.974 nan 8.270 nan 0.000 0.399 253 E N 3.686 123.923 120.200 0.061 0.000 2.263 253 E HA 0.478 4.809 4.350 -0.033 0.000 0.264 253 E C -1.274 175.369 176.600 0.072 0.000 0.923 253 E CA -1.058 55.395 56.400 0.089 0.000 0.802 253 E CB 2.510 32.286 29.700 0.126 0.000 1.228 253 E HN 0.581 nan 8.360 nan 0.000 0.417 254 Q N 0.835 120.684 119.800 0.083 0.000 2.479 254 Q HA 0.551 4.872 4.340 -0.033 0.000 0.276 254 Q C -1.245 174.816 176.000 0.103 0.000 0.989 254 Q CA -1.130 54.723 55.803 0.084 0.000 0.864 254 Q CB 1.625 30.411 28.738 0.080 0.000 1.444 254 Q HN 0.569 nan 8.270 nan 0.000 0.388 255 L N -1.414 119.878 121.223 0.114 0.000 3.041 255 L HA 0.882 5.202 4.340 -0.033 0.000 0.278 255 L C -1.661 175.328 176.870 0.198 0.000 1.051 255 L CA -0.995 53.914 54.840 0.115 0.000 0.957 255 L CB 0.558 42.632 42.059 0.026 0.000 1.538 255 L HN 1.067 nan 8.230 nan 0.000 0.393 256 F N -1.248 118.702 119.950 -0.000 0.000 2.719 256 F HA 0.891 5.413 4.527 -0.008 0.000 0.309 256 F C -0.832 174.962 175.800 -0.011 0.000 1.138 256 F CA -0.674 57.321 58.000 -0.009 0.000 0.943 256 F CB 1.041 40.035 39.000 -0.010 0.000 1.304 256 F HN 0.916 nan 8.300 nan 0.000 0.445 257 A N 3.156 126.063 122.820 0.145 0.000 2.410 257 A HA 0.516 4.817 4.320 -0.033 0.000 0.292 257 A C 0.990 178.574 177.584 0.000 0.000 1.232 257 A CA -0.244 51.812 52.037 0.030 0.000 0.893 257 A CB 0.391 19.512 19.000 0.202 0.000 1.131 257 A HN 0.937 nan 8.150 nan 0.000 0.530 258 R N 2.066 122.371 120.500 -0.326 0.000 2.051 258 R HA 0.063 4.384 4.340 -0.033 0.000 0.225 258 R C 0.021 176.015 176.300 -0.510 0.000 1.155 258 R CA 1.638 57.552 56.100 -0.309 0.000 0.945 258 R CB -0.275 29.834 30.300 -0.317 0.000 0.840 258 R HN 0.839 nan 8.270 nan 0.000 0.432 259 H N -2.141 116.659 119.070 -0.449 0.000 2.710 259 H HA 0.425 4.963 4.556 -0.030 0.000 0.361 259 H C -1.124 173.896 175.328 -0.514 0.000 1.175 259 H CA -0.598 55.019 56.048 -0.718 0.000 1.206 259 H CB 1.481 30.645 29.762 -0.996 0.000 1.750 259 H HN 0.023 nan 8.280 nan 0.000 0.553 260 F N 1.476 121.120 119.950 -0.510 0.000 2.449 260 F HA 0.286 4.791 4.527 -0.036 0.000 0.342 260 F C -0.767 174.966 175.800 -0.112 0.000 1.127 260 F CA -0.827 57.022 58.000 -0.251 0.000 0.975 260 F CB 1.394 40.328 39.000 -0.110 0.000 1.146 260 F HN 0.185 nan 8.300 nan 0.000 0.444 261 W N 1.483 123.013 121.300 0.384 0.000 2.902 261 W HA 0.329 4.973 4.660 -0.028 0.000 0.346 261 W C -0.590 176.095 176.519 0.276 0.000 1.139 261 W CA -1.253 56.275 57.345 0.305 0.000 1.139 261 W CB 1.395 31.023 29.460 0.281 0.000 1.439 261 W HN 0.421 nan 8.180 nan 0.000 0.558 262 N N 1.007 119.967 118.700 0.434 0.000 2.495 262 N HA 0.363 5.083 4.740 -0.033 0.000 0.280 262 N C -0.302 175.263 175.510 0.092 0.000 1.168 262 N CA -0.588 52.562 53.050 0.167 0.000 0.978 262 N CB 0.902 39.462 38.487 0.121 0.000 1.191 262 N HN -0.082 nan 8.380 nan 0.000 0.497 263 R N 0.982 121.469 120.500 -0.021 0.000 2.532 263 R HA 0.477 4.797 4.340 -0.033 0.000 0.295 263 R C -0.713 175.549 176.300 -0.064 0.000 0.968 263 R CA -0.664 55.410 56.100 -0.044 0.000 0.916 263 R CB 1.319 31.585 30.300 -0.058 0.000 1.124 263 R HN 0.553 nan 8.270 nan 0.000 0.463 264 A N 0.743 123.523 122.820 -0.066 0.000 2.304 264 A HA 0.783 5.083 4.320 -0.033 0.000 0.301 264 A C 0.271 177.817 177.584 -0.063 0.000 1.132 264 A CA 0.326 52.327 52.037 -0.059 0.000 0.819 264 A CB 0.850 19.816 19.000 -0.058 0.000 1.094 264 A HN 0.807 nan 8.150 nan 0.000 0.492 265 G N -0.209 108.558 108.800 -0.055 0.000 2.340 265 G HA2 0.486 4.427 3.960 -0.033 0.000 0.527 265 G HA3 0.486 4.427 3.960 -0.033 0.000 0.527 265 G C -0.399 174.472 174.900 -0.049 0.000 1.381 265 G CA -0.243 44.825 45.100 -0.053 0.000 1.001 265 G HN 1.740 nan 8.290 nan 0.000 0.626 266 T N -0.451 114.078 114.554 -0.042 0.000 2.889 266 T HA 0.623 4.953 4.350 -0.033 0.000 0.291 266 T C 0.870 175.546 174.700 -0.041 0.000 0.995 266 T CA -0.755 61.322 62.100 -0.038 0.000 1.092 266 T CB 1.129 69.979 68.868 -0.029 0.000 0.954 266 T HN 0.586 nan 8.240 nan 0.000 0.506 267 M N 2.852 122.427 119.600 -0.042 0.000 2.228 267 M HA 0.236 4.697 4.480 -0.033 0.000 0.351 267 M C 1.615 177.896 176.300 -0.031 0.000 1.233 267 M CA -0.345 54.929 55.300 -0.044 0.000 1.129 267 M CB 0.347 32.919 32.600 -0.046 0.000 1.604 267 M HN 1.053 nan 8.290 nan 0.000 0.457 268 G N 2.894 111.675 108.800 -0.032 0.000 2.425 268 G HA2 -0.048 3.892 3.960 -0.033 0.000 0.213 268 G HA3 -0.048 3.892 3.960 -0.033 0.000 0.213 268 G C 0.124 175.013 174.900 -0.017 0.000 1.201 268 G CA 0.099 45.184 45.100 -0.024 0.000 0.799 268 G HN 0.652 nan 8.290 nan 0.000 0.534 269 D N 1.439 121.828 120.400 -0.018 0.000 2.277 269 D HA 0.332 4.953 4.640 -0.033 0.000 0.249 269 D C -0.199 176.099 176.300 -0.002 0.000 1.134 269 D CA 0.201 54.196 54.000 -0.009 0.000 0.863 269 D CB 1.371 42.165 40.800 -0.010 0.000 1.143 269 D HN -0.039 nan 8.370 nan 0.000 0.458 270 T N 1.121 115.680 114.554 0.009 0.000 2.832 270 T HA 0.184 4.515 4.350 -0.033 0.000 0.296 270 T C 0.731 175.459 174.700 0.046 0.000 0.968 270 T CA -0.661 61.452 62.100 0.023 0.000 1.107 270 T CB 1.042 69.927 68.868 0.027 0.000 0.916 270 T HN 0.032 nan 8.240 nan 0.000 0.517 271 V N 6.586 126.539 119.914 0.064 0.000 2.529 271 V HA 0.116 4.216 4.120 -0.033 0.000 0.292 271 V C -1.720 174.482 176.094 0.180 0.000 1.028 271 V CA -1.447 60.916 62.300 0.106 0.000 1.074 271 V CB -0.221 31.650 31.823 0.080 0.000 0.958 271 V HN 0.750 nan 8.190 nan 0.000 0.481 272 P HA 0.021 nan 4.420 nan 0.000 0.265 272 P C 0.660 178.017 177.300 0.094 0.000 1.187 272 P CA 0.109 63.267 63.100 0.096 0.000 0.766 272 P CB 0.437 32.174 31.700 0.062 0.000 0.820 273 Q N 1.252 121.024 119.800 -0.046 0.000 2.311 273 Q HA -0.074 4.247 4.340 -0.033 0.000 0.203 273 Q C 1.639 177.447 176.000 -0.320 0.000 0.954 273 Q CA 1.345 56.966 55.803 -0.304 0.000 0.885 273 Q CB -0.224 28.384 28.738 -0.217 0.000 0.963 273 Q HN 0.600 nan 8.270 nan 0.000 0.471 274 S N -0.463 115.159 115.700 -0.130 0.000 2.595 274 S HA 0.016 4.466 4.470 -0.033 0.000 0.235 274 S C 1.473 176.046 174.600 -0.044 0.000 0.974 274 S CA 0.337 58.483 58.200 -0.089 0.000 0.942 274 S CB -0.174 63.001 63.200 -0.041 0.000 0.766 274 S HN 0.295 nan 8.310 nan 0.000 0.536 275 L N 0.489 121.718 121.223 0.011 0.000 2.728 275 L HA 0.428 4.748 4.340 -0.033 0.000 0.238 275 L C -0.007 177.021 176.870 0.264 0.000 1.143 275 L CA -0.479 54.443 54.840 0.138 0.000 0.937 275 L CB -0.187 41.983 42.059 0.185 0.000 1.225 275 L HN 0.622 nan 8.230 nan 0.000 0.507 276 Y N -3.151 117.157 120.300 0.013 0.000 2.818 276 Y HA 0.558 5.088 4.550 -0.032 0.000 0.341 276 Y C -1.315 174.592 175.900 0.013 0.000 1.283 276 Y CA -1.537 56.572 58.100 0.015 0.000 1.075 276 Y CB 0.892 39.364 38.460 0.020 0.000 1.370 276 Y HN -0.258 nan 8.280 nan 0.000 0.448 277 I N 2.884 123.587 120.570 0.221 0.000 2.406 277 I HA 0.329 4.480 4.170 -0.033 0.000 0.290 277 I C -0.588 175.644 176.117 0.192 0.000 0.999 277 I CA -1.093 60.259 61.300 0.087 0.000 1.124 277 I CB 1.830 39.871 38.000 0.068 0.000 1.289 277 I HN 0.529 nan 8.210 nan 0.000 0.441 278 K N 3.984 124.447 120.400 0.105 0.000 2.414 278 K HA 0.247 4.548 4.320 -0.033 0.000 0.272 278 K C 0.468 177.141 176.600 0.120 0.000 0.993 278 K CA -0.084 56.309 56.287 0.177 0.000 0.964 278 K CB 0.850 33.408 32.500 0.096 0.000 0.925 278 K HN 0.811 nan 8.250 nan 0.000 0.487 279 G N 0.649 109.515 108.800 0.110 0.000 2.890 279 G HA2 0.436 4.377 3.960 -0.033 0.000 0.189 279 G HA3 0.436 4.377 3.960 -0.033 0.000 0.189 279 G C -0.628 174.305 174.900 0.054 0.000 1.342 279 G CA -0.397 44.745 45.100 0.068 0.000 1.026 279 G HN 0.610 nan 8.290 nan 0.000 0.579 280 T N -3.673 110.906 114.554 0.041 0.000 2.916 280 T HA 0.689 5.020 4.350 -0.033 0.000 0.292 280 T C 0.662 175.380 174.700 0.029 0.000 1.055 280 T CA 0.574 62.694 62.100 0.033 0.000 1.009 280 T CB 1.374 70.257 68.868 0.026 0.000 1.118 280 T HN 2.373 nan 8.240 nan 0.000 0.497 281 G N 2.251 111.066 108.800 0.025 0.000 2.539 281 G HA2 -0.299 3.642 3.960 -0.033 0.000 0.256 281 G HA3 -0.299 3.642 3.960 -0.033 0.000 0.256 281 G C 0.927 175.840 174.900 0.021 0.000 1.233 281 G CA 0.683 45.795 45.100 0.021 0.000 0.936 281 G HN 1.684 nan 8.290 nan 0.000 0.571 282 M N -0.680 118.931 119.600 0.018 0.000 2.426 282 M HA 0.089 4.549 4.480 -0.033 0.000 0.261 282 M C 1.985 178.294 176.300 0.015 0.000 1.068 282 M CA 2.453 57.762 55.300 0.014 0.000 1.066 282 M CB -0.238 32.370 32.600 0.013 0.000 1.399 282 M HN 0.371 nan 8.290 nan 0.000 0.449 283 R N 0.378 120.891 120.500 0.021 0.000 2.356 283 R HA 0.298 4.619 4.340 -0.033 0.000 0.234 283 R C 1.716 178.042 176.300 0.042 0.000 0.929 283 R CA 0.385 56.499 56.100 0.024 0.000 1.084 283 R CB 0.103 30.420 30.300 0.029 0.000 1.105 283 R HN 0.574 nan 8.270 nan 0.000 0.515 284 A N -0.183 122.665 122.820 0.046 0.000 2.081 284 A HA 0.075 4.375 4.320 -0.033 0.000 0.214 284 A C 0.839 178.478 177.584 0.092 0.000 1.158 284 A CA 0.458 52.537 52.037 0.070 0.000 0.724 284 A CB 0.453 19.483 19.000 0.051 0.000 0.826 284 A HN 0.122 nan 8.150 nan 0.000 0.463 285 S N 0.946 116.677 115.700 0.052 0.000 2.532 285 S HA 0.553 5.004 4.470 -0.033 0.000 0.299 285 S C -2.973 171.600 174.600 -0.045 0.000 1.105 285 S CA -1.621 56.603 58.200 0.039 0.000 1.018 285 S CB 1.270 64.490 63.200 0.033 0.000 1.021 285 S HN 0.210 nan 8.310 nan 0.000 0.483 286 P HA 0.185 nan 4.420 nan 0.000 0.265 286 P C 0.569 177.803 177.300 -0.109 0.000 1.187 286 P CA -0.036 62.932 63.100 -0.220 0.000 0.766 286 P CB 0.265 31.729 31.700 -0.393 0.000 0.820 287 G N 1.649 110.398 108.800 -0.086 0.000 2.546 287 G HA2 0.166 4.106 3.960 -0.033 0.000 0.239 287 G HA3 0.166 4.106 3.960 -0.033 0.000 0.239 287 G C -0.246 174.604 174.900 -0.082 0.000 1.476 287 G CA -0.428 44.637 45.100 -0.059 0.000 1.064 287 G HN 0.607 nan 8.290 nan 0.000 0.561 288 S N -1.792 113.854 115.700 -0.091 0.000 2.533 288 S HA 0.155 4.606 4.470 -0.033 0.000 0.282 288 S C 0.329 174.754 174.600 -0.292 0.000 1.304 288 S CA -0.559 57.548 58.200 -0.156 0.000 1.063 288 S CB -0.112 63.003 63.200 -0.142 0.000 0.881 288 S HN 0.491 nan 8.310 nan 0.000 0.493 289 C N 5.599 124.697 119.300 -0.337 0.000 2.741 289 C HA 0.392 4.833 4.460 -0.033 0.000 0.267 289 C C -0.361 174.304 174.990 -0.541 0.000 1.549 289 C CA -0.648 58.087 59.018 -0.471 0.000 1.772 289 C CB -1.196 26.466 27.740 -0.130 0.000 2.962 289 C HN 0.664 nan 8.230 nan 0.000 0.514 290 V N 1.532 121.097 119.914 -0.581 0.000 2.326 290 V HA 0.421 4.522 4.120 -0.033 0.000 0.281 290 V C -0.896 174.987 176.094 -0.352 0.000 1.015 290 V CA -0.381 61.736 62.300 -0.304 0.000 0.823 290 V CB 0.392 32.120 31.823 -0.159 0.000 1.009 290 V HN 0.435 nan 8.190 nan 0.000 0.436 291 Y N 2.328 122.650 120.300 0.037 0.000 2.409 291 Y HA 0.723 5.254 4.550 -0.032 0.000 0.339 291 Y C 0.511 176.452 175.900 0.068 0.000 1.033 291 Y CA -0.629 57.509 58.100 0.064 0.000 1.094 291 Y CB 2.413 40.880 38.460 0.010 0.000 1.210 291 Y HN 0.637 nan 8.280 nan 0.000 0.456 292 S N 2.863 118.738 115.700 0.292 0.000 2.572 292 S HA 0.619 5.070 4.470 -0.033 0.000 0.274 292 S C -3.406 171.359 174.600 0.274 0.000 1.150 292 S CA -1.531 56.810 58.200 0.235 0.000 0.944 292 S CB 2.473 65.833 63.200 0.268 0.000 1.071 292 S HN 0.346 nan 8.310 nan 0.000 0.479 293 P HA 0.394 nan 4.420 nan 0.000 0.290 293 P C -0.297 176.994 177.300 -0.015 0.000 1.275 293 P CA -0.481 62.652 63.100 0.055 0.000 0.841 293 P CB 1.462 33.147 31.700 -0.026 0.000 1.042 294 S N 3.051 118.700 115.700 -0.085 0.000 2.505 294 S HA 0.375 4.825 4.470 -0.033 0.000 0.276 294 S C -1.972 172.504 174.600 -0.206 0.000 1.274 294 S CA -0.934 57.222 58.200 -0.074 0.000 1.053 294 S CB -0.126 63.025 63.200 -0.081 0.000 0.919 294 S HN 0.340 nan 8.310 nan 0.000 0.490 295 P HA 0.507 nan 4.420 nan 0.000 0.293 295 P C -0.681 176.439 177.300 -0.300 0.000 1.304 295 P CA -0.749 62.182 63.100 -0.283 0.000 0.767 295 P CB 1.141 32.699 31.700 -0.236 0.000 1.247 296 S N -1.650 113.816 115.700 -0.391 0.000 2.596 296 S HA 0.504 4.954 4.470 -0.033 0.000 0.305 296 S C -0.647 173.801 174.600 -0.253 0.000 1.086 296 S CA -0.620 57.341 58.200 -0.399 0.000 0.909 296 S CB -0.203 62.515 63.200 -0.803 0.000 1.106 296 S HN 0.687 nan 8.310 nan 0.000 0.450 297 G N 2.247 111.052 108.800 0.008 0.000 2.400 297 G HA2 0.541 4.481 3.960 -0.033 0.000 0.301 297 G HA3 0.541 4.481 3.960 -0.033 0.000 0.301 297 G C 0.599 175.632 174.900 0.221 0.000 1.154 297 G CA 0.096 45.278 45.100 0.136 0.000 0.852 297 G HN 0.758 nan 8.290 nan 0.000 0.511 298 S N 0.656 116.539 115.700 0.305 0.000 2.702 298 S HA 0.267 4.717 4.470 -0.033 0.000 0.166 298 S C 1.011 175.712 174.600 0.168 0.000 1.143 298 S CA -0.478 57.916 58.200 0.324 0.000 1.904 298 S CB -0.387 62.941 63.200 0.213 0.000 0.492 298 S HN 0.400 nan 8.310 nan 0.000 0.431 299 I N 1.965 122.598 120.570 0.104 0.000 2.556 299 I HA 0.222 4.372 4.170 -0.033 0.000 0.284 299 I C -0.071 176.087 176.117 0.069 0.000 1.114 299 I CA -0.195 61.147 61.300 0.070 0.000 1.418 299 I CB 1.148 39.172 38.000 0.039 0.000 1.394 299 I HN 0.195 nan 8.210 nan 0.000 0.552 300 V N 6.182 126.134 119.914 0.063 0.000 2.427 300 V HA 0.698 4.798 4.120 -0.033 0.000 0.286 300 V C -0.188 175.930 176.094 0.040 0.000 1.034 300 V CA 0.180 62.514 62.300 0.056 0.000 0.893 300 V CB 1.763 33.623 31.823 0.063 0.000 0.982 300 V HN 0.895 nan 8.190 nan 0.000 0.452 301 T N 2.465 117.037 114.554 0.031 0.000 2.868 301 T HA 0.369 4.699 4.350 -0.033 0.000 0.306 301 T C 0.822 175.532 174.700 0.015 0.000 1.224 301 T CA 0.110 62.222 62.100 0.021 0.000 1.012 301 T CB 1.753 70.630 68.868 0.015 0.000 1.221 301 T HN 1.253 nan 8.240 nan 0.000 0.499 302 S N 1.382 117.089 115.700 0.011 0.000 2.561 302 S HA 0.016 4.466 4.470 -0.033 0.000 0.225 302 S C 1.040 175.641 174.600 0.001 0.000 0.977 302 S CA 0.495 58.700 58.200 0.008 0.000 0.926 302 S CB -0.289 62.915 63.200 0.006 0.000 0.769 302 S HN 0.727 nan 8.310 nan 0.000 0.533 303 D N 2.699 123.099 120.400 -0.000 0.000 2.144 303 D HA -0.046 4.574 4.640 -0.033 0.000 0.200 303 D C 1.400 177.696 176.300 -0.008 0.000 0.978 303 D CA 1.542 55.539 54.000 -0.004 0.000 0.833 303 D CB -0.235 40.563 40.800 -0.003 0.000 0.961 303 D HN 0.670 nan 8.370 nan 0.000 0.470 304 S N -0.000 115.695 115.700 -0.008 0.000 2.552 304 S HA 0.181 4.632 4.470 -0.033 0.000 0.246 304 S C 0.432 175.011 174.600 -0.034 0.000 1.019 304 S CA -0.614 57.576 58.200 -0.017 0.000 1.045 304 S CB 0.502 63.697 63.200 -0.010 0.000 0.784 304 S HN -0.099 nan 8.310 nan 0.000 0.453 305 Q N 1.184 120.966 119.800 -0.031 0.000 2.297 305 Q HA 0.390 4.711 4.340 -0.033 0.000 0.267 305 Q C 0.644 176.585 176.000 -0.098 0.000 1.006 305 Q CA -0.348 55.425 55.803 -0.049 0.000 0.896 305 Q CB 0.836 29.571 28.738 -0.005 0.000 1.186 305 Q HN 0.326 nan 8.270 nan 0.000 0.392 306 L N 4.075 125.144 121.223 -0.257 0.000 2.209 306 L HA 0.210 4.530 4.340 -0.033 0.000 0.207 306 L C -0.043 176.670 176.870 -0.261 0.000 1.094 306 L CA 1.192 55.808 54.840 -0.374 0.000 0.790 306 L CB -0.141 41.454 42.059 -0.772 0.000 0.932 306 L HN 0.651 nan 8.230 nan 0.000 0.447 307 F N -1.020 119.023 119.950 0.156 0.000 2.355 307 F HA 0.250 4.760 4.527 -0.029 0.000 0.340 307 F C 1.430 177.240 175.800 0.017 0.000 1.067 307 F CA -0.845 57.248 58.000 0.155 0.000 1.116 307 F CB -0.173 38.876 39.000 0.081 0.000 1.582 307 F HN -0.158 nan 8.300 nan 0.000 0.512 308 N N -0.124 118.704 118.700 0.213 0.000 2.693 308 N HA -0.222 4.498 4.740 -0.033 0.000 0.249 308 N C -1.374 174.081 175.510 -0.092 0.000 1.119 308 N CA 0.566 53.628 53.050 0.020 0.000 0.717 308 N CB -0.727 37.769 38.487 0.015 0.000 1.071 308 N HN 0.368 nan 8.380 nan 0.000 0.555 309 K N -0.096 120.175 120.400 -0.216 0.000 2.469 309 K HA 0.442 4.742 4.320 -0.033 0.000 0.254 309 K C -2.751 173.327 176.600 -0.871 0.000 0.939 309 K CA -1.651 54.351 56.287 -0.475 0.000 0.812 309 K CB 2.655 34.836 32.500 -0.533 0.000 1.301 309 K HN -0.153 nan 8.250 nan 0.000 0.433 310 P HA 0.169 nan 4.420 nan 0.000 0.286 310 P C -1.530 175.021 177.300 -1.248 0.000 1.269 310 P CA -0.267 62.266 63.100 -0.944 0.000 0.787 310 P CB 0.416 31.654 31.700 -0.770 0.000 0.920 311 Y N 1.032 120.928 120.300 -0.674 0.000 2.409 311 Y HA 0.485 5.014 4.550 -0.035 0.000 0.343 311 Y C -0.359 175.153 175.900 -0.646 0.000 0.973 311 Y CA -0.902 56.881 58.100 -0.528 0.000 1.064 311 Y CB 1.152 39.631 38.460 0.031 0.000 1.207 311 Y HN 0.356 nan 8.280 nan 0.000 0.452 312 W N 4.497 125.907 121.300 0.184 0.000 2.429 312 W HA 0.703 5.344 4.660 -0.032 0.000 0.314 312 W C -0.911 175.723 176.519 0.191 0.000 1.062 312 W CA -1.107 56.303 57.345 0.107 0.000 1.211 312 W CB 1.245 30.764 29.460 0.098 0.000 1.305 312 W HN 0.374 nan 8.180 nan 0.000 0.476 313 L N 2.734 124.143 121.223 0.310 0.000 2.255 313 L HA 0.452 4.772 4.340 -0.033 0.000 0.289 313 L C 1.063 178.113 176.870 0.298 0.000 1.046 313 L CA -0.715 54.312 54.840 0.311 0.000 0.816 313 L CB 0.551 42.662 42.059 0.086 0.000 1.197 313 L HN 0.613 nan 8.230 nan 0.000 0.427 314 H N 2.071 121.241 119.070 0.167 0.000 2.439 314 H HA 0.326 4.862 4.556 -0.033 0.000 0.299 314 H C -0.340 175.046 175.328 0.098 0.000 1.033 314 H CA -0.184 55.941 56.048 0.128 0.000 1.348 314 H CB 0.305 30.143 29.762 0.127 0.000 1.449 314 H HN 0.547 nan 8.280 nan 0.000 0.544 315 K N 0.752 120.810 120.400 -0.570 0.000 2.695 315 K HA 0.553 4.854 4.320 -0.033 0.000 0.255 315 K C -0.964 175.496 176.600 -0.233 0.000 1.016 315 K CA -0.089 56.015 56.287 -0.306 0.000 0.928 315 K CB 2.833 35.183 32.500 -0.249 0.000 1.235 315 K HN 0.405 nan 8.250 nan 0.000 0.467 316 A N 1.813 124.590 122.820 -0.071 0.000 2.492 316 A HA -0.009 4.291 4.320 -0.033 0.000 0.236 316 A C 1.268 178.876 177.584 0.040 0.000 1.078 316 A CA 0.312 52.374 52.037 0.042 0.000 0.773 316 A CB 0.319 19.371 19.000 0.087 0.000 1.023 316 A HN 0.878 nan 8.150 nan 0.000 0.504 317 Q N 1.393 121.242 119.800 0.082 0.000 2.123 317 Q HA 0.187 4.508 4.340 -0.033 0.000 0.199 317 Q C 1.010 177.016 176.000 0.010 0.000 0.966 317 Q CA 1.523 57.351 55.803 0.043 0.000 0.845 317 Q CB -0.594 28.177 28.738 0.056 0.000 0.907 317 Q HN 0.793 nan 8.270 nan 0.000 0.439 318 G N -0.846 107.984 108.800 0.051 0.000 2.574 318 G HA2 0.217 4.157 3.960 -0.033 0.000 0.248 318 G HA3 0.217 4.157 3.960 -0.033 0.000 0.248 318 G C -0.251 174.639 174.900 -0.017 0.000 1.422 318 G CA -0.082 45.004 45.100 -0.024 0.000 1.051 318 G HN 0.417 nan 8.290 nan 0.000 0.560 319 H N -0.999 118.183 119.070 0.187 0.000 2.482 319 H HA 0.093 4.629 4.556 -0.032 0.000 0.286 319 H C 0.827 176.306 175.328 0.253 0.000 1.017 319 H CA 0.112 56.286 56.048 0.211 0.000 1.322 319 H CB 0.373 30.283 29.762 0.247 0.000 1.426 319 H HN 0.230 nan 8.280 nan 0.000 0.546 320 N N 1.646 120.598 118.700 0.420 0.000 2.411 320 N HA -0.078 4.643 4.740 -0.033 0.000 0.259 320 N C -0.754 174.914 175.510 0.263 0.000 1.103 320 N CA 0.052 53.337 53.050 0.392 0.000 0.954 320 N CB 0.368 39.161 38.487 0.510 0.000 1.085 320 N HN 0.207 nan 8.380 nan 0.000 0.485 321 N N 3.032 121.788 118.700 0.094 0.000 3.271 321 N HA 0.166 4.886 4.740 -0.033 0.000 0.303 321 N C 0.500 175.854 175.510 -0.260 0.000 1.415 321 N CA 0.264 53.288 53.050 -0.043 0.000 1.159 321 N CB -0.699 37.778 38.487 -0.018 0.000 1.432 321 N HN 0.806 nan 8.380 nan 0.000 0.521 322 G N 0.384 108.800 108.800 -0.639 0.000 2.179 322 G HA2 -0.257 3.684 3.960 -0.033 0.000 0.257 322 G HA3 -0.257 3.684 3.960 -0.033 0.000 0.257 322 G C 0.006 174.649 174.900 -0.429 0.000 1.010 322 G CA 0.384 44.786 45.100 -1.162 0.000 0.736 322 G HN 0.358 nan 8.290 nan 0.000 0.513 323 V N 0.548 120.316 119.914 -0.244 0.000 2.470 323 V HA 0.229 4.330 4.120 -0.033 0.000 0.276 323 V C 1.225 177.127 176.094 -0.321 0.000 1.040 323 V CA -0.052 62.016 62.300 -0.386 0.000 1.008 323 V CB 1.194 32.551 31.823 -0.777 0.000 0.990 323 V HN 0.427 nan 8.190 nan 0.000 0.477 324 C N 5.815 125.001 119.300 -0.191 0.000 2.298 324 C HA 0.270 4.710 4.460 -0.033 0.000 0.451 324 C C 0.418 175.430 174.990 0.036 0.000 1.028 324 C CA -1.389 57.634 59.018 0.009 0.000 1.324 324 C CB -1.912 25.876 27.740 0.080 0.000 1.534 324 C HN 0.859 nan 8.230 nan 0.000 0.528 325 W N 1.824 123.268 121.300 0.240 0.000 2.257 325 W HA 0.207 4.848 4.660 -0.032 0.000 0.337 325 W C 1.226 177.930 176.519 0.309 0.000 1.321 325 W CA 0.454 57.942 57.345 0.237 0.000 1.267 325 W CB -0.118 29.487 29.460 0.242 0.000 1.187 325 W HN 0.779 nan 8.180 nan 0.000 0.565 326 H N 0.169 119.406 119.070 0.279 0.000 3.428 326 H HA -0.264 4.273 4.556 -0.033 0.000 0.204 326 H C 0.495 175.880 175.328 0.096 0.000 1.078 326 H CA 1.127 57.257 56.048 0.137 0.000 1.183 326 H CB -1.892 27.942 29.762 0.121 0.000 1.132 326 H HN 0.590 nan 8.280 nan 0.000 0.323 327 N N -0.495 118.325 118.700 0.199 0.000 2.735 327 N HA -0.210 4.511 4.740 -0.033 0.000 0.248 327 N C -0.136 175.382 175.510 0.013 0.000 1.083 327 N CA 1.368 54.471 53.050 0.088 0.000 0.703 327 N CB -0.886 37.629 38.487 0.046 0.000 1.005 327 N HN 0.721 nan 8.380 nan 0.000 0.550 328 Q N -0.195 119.643 119.800 0.063 0.000 2.378 328 Q HA 0.835 5.155 4.340 -0.033 0.000 0.276 328 Q C -0.669 175.311 176.000 -0.034 0.000 1.083 328 Q CA -0.816 54.971 55.803 -0.025 0.000 0.856 328 Q CB 2.487 31.257 28.738 0.053 0.000 1.383 328 Q HN 0.346 nan 8.270 nan 0.000 0.458 329 L N 1.228 122.347 121.223 -0.174 0.000 2.751 329 L HA 0.407 4.727 4.340 -0.033 0.000 0.261 329 L C -1.914 174.823 176.870 -0.222 0.000 0.927 329 L CA -0.454 54.354 54.840 -0.052 0.000 0.968 329 L CB 1.002 43.037 42.059 -0.040 0.000 1.432 329 L HN 0.524 nan 8.230 nan 0.000 0.439 330 F N 4.515 124.388 119.950 -0.129 0.000 2.408 330 F HA 0.559 5.066 4.527 -0.033 0.000 0.344 330 F C 0.216 175.994 175.800 -0.037 0.000 1.112 330 F CA -0.616 57.286 58.000 -0.164 0.000 1.096 330 F CB 1.877 40.693 39.000 -0.306 0.000 1.129 330 F HN 0.052 nan 8.300 nan 0.000 0.486 331 V N 3.234 123.261 119.914 0.188 0.000 2.304 331 V HA 0.303 4.404 4.120 -0.033 0.000 0.278 331 V C -0.323 175.915 176.094 0.239 0.000 1.018 331 V CA -0.498 61.949 62.300 0.245 0.000 0.814 331 V CB 1.306 33.303 31.823 0.290 0.000 1.021 331 V HN 0.800 nan 8.190 nan 0.000 0.440 332 T N 4.795 119.464 114.554 0.192 0.000 2.799 332 T HA 0.673 5.004 4.350 -0.033 0.000 0.286 332 T C -0.343 174.498 174.700 0.234 0.000 0.973 332 T CA -0.321 61.884 62.100 0.175 0.000 1.035 332 T CB 1.645 70.588 68.868 0.125 0.000 0.932 332 T HN 0.306 nan 8.240 nan 0.000 0.469 333 V N 3.615 123.668 119.914 0.233 0.000 2.808 333 V HA 0.568 4.669 4.120 -0.033 0.000 0.308 333 V C -0.697 175.543 176.094 0.243 0.000 1.099 333 V CA -0.738 61.720 62.300 0.263 0.000 0.920 333 V CB 2.435 34.387 31.823 0.216 0.000 1.014 333 V HN 0.697 nan 8.190 nan 0.000 0.425 334 V N 2.928 123.002 119.914 0.267 0.000 2.735 334 V HA 0.705 4.806 4.120 -0.033 0.000 0.310 334 V C -1.221 175.042 176.094 0.282 0.000 1.061 334 V CA -0.445 61.945 62.300 0.150 0.000 0.913 334 V CB 2.144 33.961 31.823 -0.009 0.000 1.005 334 V HN 1.017 nan 8.190 nan 0.000 0.428 335 D N 1.760 122.289 120.400 0.215 0.000 2.470 335 D HA 0.265 4.885 4.640 -0.033 0.000 0.233 335 D C 0.454 176.804 176.300 0.083 0.000 1.372 335 D CA 0.135 54.300 54.000 0.274 0.000 0.994 335 D CB 1.901 42.936 40.800 0.391 0.000 1.377 335 D HN 0.597 nan 8.370 nan 0.000 0.586 336 T N -0.378 114.187 114.554 0.017 0.000 3.122 336 T HA 0.030 4.361 4.350 -0.033 0.000 0.250 336 T C 1.544 176.216 174.700 -0.048 0.000 1.067 336 T CA 0.711 62.710 62.100 -0.169 0.000 0.966 336 T CB -0.159 68.565 68.868 -0.241 0.000 1.002 336 T HN 0.343 nan 8.240 nan 0.000 0.542 337 T N -0.098 114.483 114.554 0.045 0.000 3.113 337 T HA 0.155 4.485 4.350 -0.033 0.000 0.263 337 T C 0.881 175.612 174.700 0.051 0.000 1.143 337 T CA -0.063 62.074 62.100 0.061 0.000 1.090 337 T CB -0.350 68.568 68.868 0.083 0.000 0.922 337 T HN 0.414 nan 8.240 nan 0.000 0.521 338 R N 1.326 121.851 120.500 0.042 0.000 2.547 338 R HA 0.343 4.664 4.340 -0.033 0.000 0.280 338 R C 0.125 176.488 176.300 0.106 0.000 1.630 338 R CA -0.022 56.114 56.100 0.060 0.000 1.470 338 R CB 1.143 31.467 30.300 0.040 0.000 1.178 338 R HN 0.373 nan 8.270 nan 0.000 0.591 339 S N -1.257 114.478 115.700 0.059 0.000 2.741 339 S HA 0.027 4.477 4.470 -0.033 0.000 0.247 339 S C 0.403 174.988 174.600 -0.025 0.000 1.050 339 S CA -0.609 57.575 58.200 -0.027 0.000 1.025 339 S CB 0.369 63.491 63.200 -0.131 0.000 0.897 339 S HN 0.311 nan 8.310 nan 0.000 0.508 340 T N 2.126 116.730 114.554 0.084 0.000 2.817 340 T HA 0.244 4.574 4.350 -0.033 0.000 0.295 340 T C -0.234 174.528 174.700 0.102 0.000 0.958 340 T CA -0.331 61.814 62.100 0.075 0.000 1.157 340 T CB -0.260 68.655 68.868 0.078 0.000 0.898 340 T HN 0.446 nan 8.240 nan 0.000 0.536 341 N N 2.897 121.625 118.700 0.047 0.000 2.426 341 N HA 0.316 5.037 4.740 -0.033 0.000 0.257 341 N C -0.181 175.358 175.510 0.049 0.000 1.002 341 N CA -0.689 52.390 53.050 0.050 0.000 0.942 341 N CB 0.843 39.314 38.487 -0.027 0.000 1.112 341 N HN 0.508 nan 8.380 nan 0.000 0.499 342 L N 1.873 123.135 121.223 0.064 0.000 2.453 342 L HA 0.113 4.433 4.340 -0.033 0.000 0.272 342 L C 0.588 177.476 176.870 0.030 0.000 1.182 342 L CA 0.270 55.135 54.840 0.042 0.000 0.858 342 L CB 0.215 42.297 42.059 0.038 0.000 1.120 342 L HN 0.463 nan 8.230 nan 0.000 0.474 343 T N 4.543 119.118 114.554 0.035 0.000 2.794 343 T HA 0.639 4.970 4.350 -0.033 0.000 0.280 343 T C -0.156 174.583 174.700 0.066 0.000 0.987 343 T CA -0.258 61.870 62.100 0.046 0.000 0.993 343 T CB 1.034 69.926 68.868 0.040 0.000 0.939 343 T HN 0.290 nan 8.240 nan 0.000 0.449 344 I N 3.429 124.061 120.570 0.104 0.000 2.499 344 I HA 0.484 4.635 4.170 -0.033 0.000 0.288 344 I C -0.157 176.081 176.117 0.202 0.000 1.048 344 I CA -0.837 60.530 61.300 0.113 0.000 1.062 344 I CB 1.547 39.584 38.000 0.061 0.000 1.238 344 I HN 0.746 nan 8.210 nan 0.000 0.426 345 C N 3.768 123.181 119.300 0.187 0.000 2.626 345 C HA 1.005 5.446 4.460 -0.033 0.000 0.310 345 C C -0.129 175.003 174.990 0.238 0.000 1.191 345 C CA -0.519 58.659 59.018 0.267 0.000 1.517 345 C CB 0.822 28.729 27.740 0.278 0.000 2.102 345 C HN 0.887 nan 8.230 nan 0.000 0.479 346 A N 2.303 125.267 122.820 0.240 0.000 2.435 346 A HA 0.924 5.224 4.320 -0.033 0.000 0.304 346 A C 0.040 177.655 177.584 0.052 0.000 1.064 346 A CA -0.015 52.098 52.037 0.126 0.000 0.727 346 A CB 1.300 20.340 19.000 0.065 0.000 1.284 346 A HN 1.878 nan 8.150 nan 0.000 0.415 347 S N 0.316 115.928 115.700 -0.147 0.000 2.669 347 S HA 0.448 4.898 4.470 -0.033 0.000 0.270 347 S C 0.647 175.110 174.600 -0.228 0.000 1.225 347 S CA 0.408 58.347 58.200 -0.436 0.000 0.991 347 S CB 0.958 63.719 63.200 -0.732 0.000 0.987 347 S HN 0.625 nan 8.310 nan 0.000 0.552 348 T N 0.565 114.967 114.554 -0.253 0.000 3.044 348 T HA 0.130 4.461 4.350 -0.033 0.000 0.255 348 T C 0.373 174.999 174.700 -0.123 0.000 1.073 348 T CA 0.533 62.555 62.100 -0.131 0.000 1.125 348 T CB -0.086 68.722 68.868 -0.100 0.000 0.908 348 T HN 0.518 nan 8.240 nan 0.000 0.480 349 Q N 0.815 120.513 119.800 -0.170 0.000 2.227 349 Q HA 0.415 4.736 4.340 -0.033 0.000 0.245 349 Q C 1.184 177.121 176.000 -0.104 0.000 0.926 349 Q CA -0.166 55.568 55.803 -0.116 0.000 0.895 349 Q CB 1.633 30.306 28.738 -0.109 0.000 1.230 349 Q HN 0.100 nan 8.270 nan 0.000 0.450 350 S N 1.695 117.355 115.700 -0.066 0.000 2.345 350 S HA -0.036 4.414 4.470 -0.033 0.000 0.219 350 S C -0.814 173.761 174.600 -0.042 0.000 1.031 350 S CA 0.845 59.015 58.200 -0.049 0.000 0.984 350 S CB -0.688 62.493 63.200 -0.032 0.000 0.874 350 S HN 0.485 nan 8.310 nan 0.000 0.451 351 P HA 0.206 nan 4.420 nan 0.000 0.229 351 P C -0.348 176.940 177.300 -0.019 0.000 1.160 351 P CA 0.442 63.530 63.100 -0.020 0.000 0.777 351 P CB -0.017 31.675 31.700 -0.013 0.000 0.814 352 V N -1.183 118.703 119.914 -0.047 0.000 5.931 352 V HA -0.111 3.990 4.120 -0.033 0.000 0.317 352 V C -1.894 174.207 176.094 0.012 0.000 0.562 352 V CA -0.907 61.364 62.300 -0.049 0.000 1.035 352 V CB -2.567 29.253 31.823 -0.006 0.000 1.148 352 V HN 0.285 nan 8.190 nan 0.000 0.523 353 P HA 0.242 nan 4.420 nan 0.000 0.271 353 P C 1.241 178.589 177.300 0.079 0.000 1.233 353 P CA 0.621 63.741 63.100 0.034 0.000 0.789 353 P CB 0.907 32.617 31.700 0.018 0.000 0.951 354 G N -0.111 108.730 108.800 0.068 0.000 2.956 354 G HA2 -0.068 3.873 3.960 -0.033 0.000 0.207 354 G HA3 -0.068 3.873 3.960 -0.033 0.000 0.207 354 G C 0.601 175.562 174.900 0.101 0.000 1.162 354 G CA 0.246 45.396 45.100 0.082 0.000 0.796 354 G HN 0.545 nan 8.290 nan 0.000 0.527 355 Q N -0.247 119.617 119.800 0.107 0.000 2.333 355 Q HA 0.451 4.771 4.340 -0.033 0.000 0.268 355 Q C -1.197 174.902 176.000 0.165 0.000 1.007 355 Q CA -1.084 54.790 55.803 0.117 0.000 0.810 355 Q CB 1.150 29.931 28.738 0.071 0.000 1.264 355 Q HN 0.276 nan 8.270 nan 0.000 0.452 356 Y N 3.072 123.423 120.300 0.086 0.000 2.526 356 Y HA 0.301 4.831 4.550 -0.032 0.000 0.330 356 Y C -0.878 175.081 175.900 0.100 0.000 1.156 356 Y CA 0.476 58.632 58.100 0.093 0.000 1.419 356 Y CB 0.744 39.201 38.460 -0.006 0.000 1.250 356 Y HN 0.620 nan 8.280 nan 0.000 0.540 357 D N 4.806 124.799 120.400 -0.678 0.000 2.478 357 D HA 0.362 4.983 4.640 -0.033 0.000 0.240 357 D C 0.337 176.323 176.300 -0.523 0.000 1.364 357 D CA 0.182 53.865 54.000 -0.527 0.000 0.987 357 D CB 1.346 42.060 40.800 -0.144 0.000 1.328 357 D HN 0.726 nan 8.370 nan 0.000 0.584 358 A N 2.592 125.017 122.820 -0.658 0.000 1.903 358 A HA -0.240 4.060 4.320 -0.033 0.000 0.219 358 A C 2.073 179.654 177.584 -0.005 0.000 1.191 358 A CA 2.847 54.723 52.037 -0.269 0.000 0.638 358 A CB -1.218 17.733 19.000 -0.081 0.000 0.823 358 A HN 0.710 nan 8.150 nan 0.000 0.451 359 T N -2.759 111.784 114.554 -0.019 0.000 2.849 359 T HA -0.137 4.194 4.350 -0.033 0.000 0.270 359 T C 1.572 176.306 174.700 0.056 0.000 1.066 359 T CA 1.837 63.950 62.100 0.022 0.000 1.130 359 T CB -0.270 68.595 68.868 -0.005 0.000 0.864 359 T HN 0.297 nan 8.240 nan 0.000 0.481 360 K N 0.369 120.820 120.400 0.084 0.000 2.589 360 K HA 0.311 4.611 4.320 -0.033 0.000 0.192 360 K C -0.871 175.656 176.600 -0.122 0.000 1.029 360 K CA 0.016 56.301 56.287 -0.003 0.000 1.031 360 K CB -0.267 32.207 32.500 -0.044 0.000 0.821 360 K HN 0.463 nan 8.250 nan 0.000 0.502 361 F N -0.335 119.604 119.950 -0.018 0.000 2.569 361 F HA 0.399 4.907 4.527 -0.032 0.000 0.312 361 F C -0.265 175.551 175.800 0.027 0.000 1.109 361 F CA -1.205 56.811 58.000 0.027 0.000 0.919 361 F CB 1.712 40.744 39.000 0.054 0.000 1.211 361 F HN -0.447 nan 8.300 nan 0.000 0.446 362 K N 1.857 122.387 120.400 0.216 0.000 2.235 362 K HA 0.453 4.753 4.320 -0.033 0.000 0.266 362 K C -0.907 175.776 176.600 0.138 0.000 0.980 362 K CA -0.991 55.363 56.287 0.111 0.000 0.849 362 K CB 1.859 34.439 32.500 0.133 0.000 1.098 362 K HN 0.489 nan 8.250 nan 0.000 0.445 363 Q N 2.580 122.358 119.800 -0.036 0.000 2.340 363 Q HA 0.274 4.594 4.340 -0.033 0.000 0.259 363 Q C -1.617 174.301 176.000 -0.137 0.000 0.964 363 Q CA -0.199 55.614 55.803 0.016 0.000 0.900 363 Q CB 0.605 29.346 28.738 0.005 0.000 1.228 363 Q HN 0.351 nan 8.270 nan 0.000 0.449 364 Y N 0.177 120.491 120.300 0.024 0.000 2.528 364 Y HA 0.631 5.161 4.550 -0.033 0.000 0.335 364 Y C 0.060 175.933 175.900 -0.045 0.000 1.093 364 Y CA -1.007 57.088 58.100 -0.009 0.000 1.134 364 Y CB 2.291 40.747 38.460 -0.006 0.000 1.253 364 Y HN 0.419 nan 8.280 nan 0.000 0.478 365 S N 2.271 118.000 115.700 0.048 0.000 2.552 365 S HA 0.661 5.112 4.470 -0.033 0.000 0.314 365 S C -1.127 173.406 174.600 -0.113 0.000 1.099 365 S CA -0.708 57.443 58.200 -0.082 0.000 1.070 365 S CB 0.105 63.149 63.200 -0.259 0.000 0.998 365 S HN 0.477 nan 8.310 nan 0.000 0.474 366 R N 2.924 123.396 120.500 -0.048 0.000 2.575 366 R HA 0.378 4.699 4.340 -0.033 0.000 0.293 366 R C -0.931 175.399 176.300 0.049 0.000 0.983 366 R CA -0.594 55.491 56.100 -0.024 0.000 0.887 366 R CB 1.263 31.558 30.300 -0.008 0.000 1.184 366 R HN 0.827 nan 8.270 nan 0.000 0.445 367 H N 1.444 120.473 119.070 -0.067 0.000 2.492 367 H HA 0.572 5.108 4.556 -0.033 0.000 0.345 367 H C -0.823 174.510 175.328 0.009 0.000 1.136 367 H CA -0.790 55.243 56.048 -0.024 0.000 1.202 367 H CB 1.810 31.565 29.762 -0.012 0.000 1.524 367 H HN 0.157 nan 8.280 nan 0.000 0.506 368 V N 3.161 122.763 119.914 -0.519 0.000 2.994 368 V HA 0.246 4.347 4.120 -0.033 0.000 0.318 368 V C -0.535 175.255 176.094 -0.506 0.000 1.085 368 V CA -0.595 61.486 62.300 -0.365 0.000 0.998 368 V CB 1.978 33.705 31.823 -0.161 0.000 1.063 368 V HN 0.778 nan 8.190 nan 0.000 0.447 369 E N 1.435 121.542 120.200 -0.155 0.000 2.290 369 E HA 0.443 4.774 4.350 -0.033 0.000 0.274 369 E C -1.258 175.408 176.600 0.110 0.000 0.889 369 E CA -0.451 55.937 56.400 -0.021 0.000 0.760 369 E CB 1.879 31.693 29.700 0.191 0.000 1.206 369 E HN 0.717 nan 8.360 nan 0.000 0.419 370 E N 4.107 124.295 120.200 -0.019 0.000 2.235 370 E HA 0.298 4.629 4.350 -0.033 0.000 0.252 370 E C -1.296 175.215 176.600 -0.147 0.000 0.886 370 E CA -0.503 55.897 56.400 0.001 0.000 0.767 370 E CB 0.554 30.224 29.700 -0.050 0.000 1.205 370 E HN 0.415 nan 8.360 nan 0.000 0.421 371 Y N 1.665 121.918 120.300 -0.079 0.000 2.568 371 Y HA 0.458 4.989 4.550 -0.032 0.000 0.327 371 Y C 0.073 175.829 175.900 -0.240 0.000 1.163 371 Y CA -0.722 57.251 58.100 -0.212 0.000 1.219 371 Y CB 1.474 39.730 38.460 -0.340 0.000 1.308 371 Y HN 0.436 nan 8.280 nan 0.000 0.503 372 D N 1.166 121.487 120.400 -0.132 0.000 2.891 372 D HA 0.278 4.899 4.640 -0.033 0.000 0.224 372 D C -1.874 174.256 176.300 -0.283 0.000 1.321 372 D CA -0.245 53.649 54.000 -0.176 0.000 0.929 372 D CB 1.081 41.807 40.800 -0.123 0.000 1.551 372 D HN 0.527 nan 8.370 nan 0.000 0.574 373 L N 2.354 123.368 121.223 -0.349 0.000 2.322 373 L HA 0.525 4.845 4.340 -0.033 0.000 0.279 373 L C 0.320 176.843 176.870 -0.577 0.000 1.036 373 L CA -0.696 53.836 54.840 -0.514 0.000 0.807 373 L CB 1.699 43.491 42.059 -0.446 0.000 1.226 373 L HN 0.293 nan 8.230 nan 0.000 0.433 374 Q N 2.339 121.591 119.800 -0.913 0.000 2.423 374 Q HA 0.712 5.032 4.340 -0.033 0.000 0.278 374 Q C -1.648 173.614 176.000 -1.230 0.000 1.097 374 Q CA -0.632 54.693 55.803 -0.798 0.000 0.809 374 Q CB 3.120 31.575 28.738 -0.471 0.000 1.391 374 Q HN 0.362 nan 8.270 nan 0.000 0.428 375 F N 0.287 119.819 119.950 -0.696 0.000 2.685 375 F HA 0.565 5.073 4.527 -0.032 0.000 0.315 375 F C -0.817 174.439 175.800 -0.907 0.000 1.126 375 F CA -1.047 56.460 58.000 -0.822 0.000 0.950 375 F CB 1.367 39.690 39.000 -1.130 0.000 1.360 375 F HN 0.260 nan 8.300 nan 0.000 0.469 376 I N 2.208 122.394 120.570 -0.639 0.000 2.439 376 I HA 0.343 4.493 4.170 -0.033 0.000 0.285 376 I C -1.018 174.732 176.117 -0.612 0.000 1.021 376 I CA -0.945 60.007 61.300 -0.580 0.000 1.091 376 I CB 1.050 38.716 38.000 -0.557 0.000 1.242 376 I HN 0.407 nan 8.210 nan 0.000 0.439 377 F N 4.000 123.762 119.950 -0.314 0.000 2.432 377 F HA 0.502 5.010 4.527 -0.032 0.000 0.329 377 F C 0.632 176.461 175.800 0.048 0.000 1.076 377 F CA -0.589 57.272 58.000 -0.232 0.000 1.018 377 F CB 1.566 40.176 39.000 -0.651 0.000 1.201 377 F HN 0.366 nan 8.300 nan 0.000 0.489 378 Q N 2.840 122.862 119.800 0.370 0.000 2.331 378 Q HA 0.426 4.746 4.340 -0.033 0.000 0.267 378 Q C -1.447 174.747 176.000 0.323 0.000 1.006 378 Q CA -1.160 54.756 55.803 0.187 0.000 0.818 378 Q CB 2.033 30.802 28.738 0.052 0.000 1.276 378 Q HN 0.706 nan 8.270 nan 0.000 0.450 379 L N 3.548 124.951 121.223 0.300 0.000 2.416 379 L HA 0.296 4.616 4.340 -0.033 0.000 0.272 379 L C -1.239 175.594 176.870 -0.063 0.000 1.161 379 L CA 0.492 55.399 54.840 0.112 0.000 0.845 379 L CB 0.678 42.774 42.059 0.062 0.000 1.119 379 L HN 0.814 nan 8.230 nan 0.000 0.464 380 C N 1.886 121.093 119.300 -0.154 0.000 3.080 380 C HA 0.867 5.308 4.460 -0.033 0.000 0.307 380 C C -0.131 174.762 174.990 -0.160 0.000 1.311 380 C CA -0.420 58.527 59.018 -0.117 0.000 1.533 380 C CB 2.135 29.828 27.740 -0.078 0.000 1.970 380 C HN 0.903 nan 8.230 nan 0.000 0.467 381 T N -0.681 113.820 114.554 -0.088 0.000 2.893 381 T HA 0.784 5.114 4.350 -0.033 0.000 0.293 381 T C -1.167 173.541 174.700 0.013 0.000 1.027 381 T CA -0.401 61.656 62.100 -0.070 0.000 0.988 381 T CB 0.883 69.729 68.868 -0.036 0.000 1.043 381 T HN 0.497 nan 8.240 nan 0.000 0.461 382 I N 2.637 123.220 120.570 0.022 0.000 2.411 382 I HA 0.284 4.434 4.170 -0.033 0.000 0.284 382 I C 0.088 176.246 176.117 0.069 0.000 1.012 382 I CA -0.773 60.600 61.300 0.121 0.000 1.119 382 I CB 1.983 40.130 38.000 0.246 0.000 1.261 382 I HN 0.695 nan 8.210 nan 0.000 0.448 383 T N 7.378 121.987 114.554 0.092 0.000 2.752 383 T HA 0.335 4.666 4.350 -0.033 0.000 0.295 383 T C 0.240 174.983 174.700 0.071 0.000 0.923 383 T CA -0.299 61.836 62.100 0.058 0.000 1.112 383 T CB 0.052 68.952 68.868 0.054 0.000 0.884 383 T HN 0.287 nan 8.240 nan 0.000 0.525 384 L N 5.207 126.457 121.223 0.044 0.000 2.385 384 L HA 0.309 4.629 4.340 -0.033 0.000 0.281 384 L C 1.296 178.194 176.870 0.047 0.000 1.106 384 L CA -0.450 54.429 54.840 0.066 0.000 0.856 384 L CB -0.201 41.895 42.059 0.061 0.000 1.186 384 L HN 0.752 nan 8.230 nan 0.000 0.453 385 T N -0.708 113.875 114.554 0.048 0.000 2.841 385 T HA 0.625 4.955 4.350 -0.033 0.000 0.276 385 T C 1.051 175.767 174.700 0.027 0.000 1.003 385 T CA -0.131 61.987 62.100 0.030 0.000 0.995 385 T CB 1.706 70.589 68.868 0.025 0.000 1.260 385 T HN 0.389 nan 8.240 nan 0.000 0.581 386 A N 1.396 124.227 122.820 0.018 0.000 1.834 386 A HA -0.135 4.165 4.320 -0.033 0.000 0.216 386 A C 1.906 179.498 177.584 0.015 0.000 1.203 386 A CA 2.399 54.444 52.037 0.015 0.000 0.621 386 A CB -1.643 17.363 19.000 0.010 0.000 0.841 386 A HN 1.009 nan 8.150 nan 0.000 0.446 387 D N -0.257 120.148 120.400 0.009 0.000 2.178 387 D HA -0.103 4.517 4.640 -0.033 0.000 0.201 387 D C 1.554 177.857 176.300 0.005 0.000 0.980 387 D CA 1.339 55.343 54.000 0.007 0.000 0.842 387 D CB -0.939 39.858 40.800 -0.005 0.000 0.948 387 D HN 0.205 nan 8.370 nan 0.000 0.472 388 V N 0.360 120.270 119.914 -0.006 0.000 2.287 388 V HA -0.285 3.815 4.120 -0.033 0.000 0.248 388 V C 2.651 178.762 176.094 0.029 0.000 1.053 388 V CA 1.986 64.276 62.300 -0.017 0.000 1.027 388 V CB -0.557 31.283 31.823 0.029 0.000 0.646 388 V HN 0.205 nan 8.190 nan 0.000 0.447 389 M N 0.587 120.214 119.600 0.045 0.000 2.132 389 M HA -0.143 4.317 4.480 -0.033 0.000 0.263 389 M C 2.439 178.742 176.300 0.005 0.000 1.065 389 M CA 2.104 57.428 55.300 0.040 0.000 1.122 389 M CB -0.425 32.203 32.600 0.046 0.000 1.365 389 M HN 0.570 nan 8.290 nan 0.000 0.411 390 S N -0.580 115.128 115.700 0.014 0.000 2.419 390 S HA -0.197 4.253 4.470 -0.033 0.000 0.233 390 S C 1.773 176.370 174.600 -0.005 0.000 1.016 390 S CA 0.962 59.161 58.200 -0.002 0.000 0.974 390 S CB -0.873 62.332 63.200 0.008 0.000 0.786 390 S HN 0.597 nan 8.310 nan 0.000 0.492 391 Y N 2.362 122.592 120.300 -0.118 0.000 2.153 391 Y HA 0.160 4.690 4.550 -0.033 0.000 0.289 391 Y C 1.985 177.772 175.900 -0.188 0.000 1.127 391 Y CA 1.154 59.167 58.100 -0.146 0.000 1.131 391 Y CB -0.395 37.934 38.460 -0.218 0.000 0.995 391 Y HN 0.177 nan 8.280 nan 0.000 0.505 392 I N 0.639 121.120 120.570 -0.148 0.000 2.530 392 I HA -0.291 3.859 4.170 -0.033 0.000 0.257 392 I C 2.226 178.144 176.117 -0.330 0.000 1.179 392 I CA 1.526 62.644 61.300 -0.303 0.000 1.440 392 I CB -0.404 37.476 38.000 -0.200 0.000 1.087 392 I HN 0.362 nan 8.210 nan 0.000 0.440 393 Q N 1.108 120.776 119.800 -0.220 0.000 2.049 393 Q HA -0.125 4.196 4.340 -0.033 0.000 0.198 393 Q C 2.265 178.134 176.000 -0.218 0.000 0.971 393 Q CA 2.158 57.850 55.803 -0.185 0.000 0.833 393 Q CB -0.095 28.577 28.738 -0.110 0.000 0.896 393 Q HN 0.370 nan 8.270 nan 0.000 0.434 394 S N 0.049 115.611 115.700 -0.229 0.000 2.406 394 S HA -0.098 4.353 4.470 -0.033 0.000 0.228 394 S C 1.764 176.197 174.600 -0.278 0.000 1.020 394 S CA 1.171 59.252 58.200 -0.199 0.000 0.965 394 S CB -0.297 62.818 63.200 -0.141 0.000 0.798 394 S HN 0.500 nan 8.310 nan 0.000 0.488 395 M N 1.343 120.653 119.600 -0.484 0.000 2.062 395 M HA -0.006 4.454 4.480 -0.033 0.000 0.259 395 M C 0.377 176.296 176.300 -0.635 0.000 1.076 395 M CA 1.507 56.338 55.300 -0.783 0.000 1.122 395 M CB 0.096 32.126 32.600 -0.951 0.000 1.312 395 M HN 0.230 nan 8.290 nan 0.000 0.412 396 N N -0.333 118.062 118.700 -0.508 0.000 2.629 396 N HA 0.095 4.816 4.740 -0.033 0.000 0.277 396 N C 0.331 175.657 175.510 -0.308 0.000 1.188 396 N CA 0.157 52.988 53.050 -0.366 0.000 0.835 396 N CB 1.082 39.348 38.487 -0.368 0.000 1.420 396 N HN 0.311 nan 8.380 nan 0.000 0.542 397 S N 1.176 116.737 115.700 -0.231 0.000 2.402 397 S HA -0.217 4.234 4.470 -0.033 0.000 0.233 397 S C 1.790 176.270 174.600 -0.201 0.000 1.030 397 S CA 1.748 59.828 58.200 -0.200 0.000 1.003 397 S CB -0.428 62.686 63.200 -0.142 0.000 0.813 397 S HN 0.605 nan 8.310 nan 0.000 0.477 398 S N 2.170 117.780 115.700 -0.151 0.000 2.469 398 S HA 0.038 4.488 4.470 -0.033 0.000 0.238 398 S C 1.713 176.155 174.600 -0.262 0.000 0.998 398 S CA 1.038 59.178 58.200 -0.099 0.000 0.957 398 S CB -0.937 62.297 63.200 0.056 0.000 0.764 398 S HN 0.618 nan 8.310 nan 0.000 0.514 399 I N 0.969 121.303 120.570 -0.393 0.000 2.226 399 I HA -0.149 4.002 4.170 -0.033 0.000 0.245 399 I C 2.345 177.830 176.117 -1.054 0.000 1.100 399 I CA 1.337 62.149 61.300 -0.813 0.000 1.374 399 I CB -0.334 37.167 38.000 -0.832 0.000 1.057 399 I HN 0.300 nan 8.210 nan 0.000 0.413 400 L N -0.038 120.805 121.223 -0.635 0.000 2.162 400 L HA -0.102 4.219 4.340 -0.033 0.000 0.205 400 L C 2.472 179.233 176.870 -0.183 0.000 1.086 400 L CA 0.832 55.450 54.840 -0.371 0.000 0.778 400 L CB -0.329 41.632 42.059 -0.163 0.000 0.928 400 L HN 0.188 nan 8.230 nan 0.000 0.446 401 E N 0.320 120.401 120.200 -0.198 0.000 2.058 401 E HA -0.266 4.064 4.350 -0.033 0.000 0.194 401 E C 1.503 178.050 176.600 -0.089 0.000 0.997 401 E CA 1.648 57.982 56.400 -0.110 0.000 0.801 401 E CB 0.124 29.760 29.700 -0.106 0.000 0.746 401 E HN 0.411 nan 8.360 nan 0.000 0.450 402 D N -0.742 119.544 120.400 -0.190 0.000 2.263 402 D HA -0.155 4.465 4.640 -0.033 0.000 0.208 402 D C 0.988 177.339 176.300 0.085 0.000 0.971 402 D CA 0.635 54.570 54.000 -0.108 0.000 0.867 402 D CB -0.155 40.499 40.800 -0.243 0.000 0.929 402 D HN 0.384 nan 8.370 nan 0.000 0.492 403 W N 1.437 122.696 121.300 -0.068 0.000 3.256 403 W HA 0.166 4.806 4.660 -0.033 0.000 0.269 403 W C 0.484 176.987 176.519 -0.028 0.000 1.310 403 W CA -0.459 56.862 57.345 -0.040 0.000 1.673 403 W CB -0.980 28.462 29.460 -0.030 0.000 1.115 403 W HN -0.112 nan 8.180 nan 0.000 0.686 439 K N 1.013 121.409 120.400 -0.007 0.000 2.267 439 K HA 0.200 4.500 4.320 -0.033 0.000 0.282 439 K C -0.607 175.974 176.600 -0.030 0.000 1.078 439 K CA -0.336 55.942 56.287 -0.014 0.000 0.903 439 K CB 0.288 32.774 32.500 -0.023 0.000 1.111 439 K HN 0.347 nan 8.250 nan 0.000 0.475 440 D N 4.534 124.923 120.400 -0.018 0.000 2.351 440 D HA 0.055 4.675 4.640 -0.033 0.000 0.251 440 D C -1.477 174.751 176.300 -0.120 0.000 1.137 440 D CA -1.555 52.414 54.000 -0.052 0.000 0.879 440 D CB 1.285 42.105 40.800 0.033 0.000 1.181 440 D HN 0.295 nan 8.370 nan 0.000 0.448 441 P HA -0.076 nan 4.420 nan 0.000 0.239 441 P C 0.173 177.318 177.300 -0.258 0.000 1.184 441 P CA 0.819 63.708 63.100 -0.352 0.000 0.760 441 P CB -0.163 31.212 31.700 -0.540 0.000 0.884 442 Y N -1.385 118.971 120.300 0.094 0.000 2.500 442 Y HA 0.164 4.695 4.550 -0.032 0.000 0.246 442 Y C 1.514 177.498 175.900 0.140 0.000 1.146 442 Y CA -0.576 57.632 58.100 0.181 0.000 1.230 442 Y CB 0.258 38.948 38.460 0.384 0.000 1.214 442 Y HN -0.146 nan 8.280 nan 0.000 0.526 443 D N 0.556 121.062 120.400 0.176 0.000 2.378 443 D HA -0.083 4.537 4.640 -0.033 0.000 0.227 443 D C 1.665 177.997 176.300 0.054 0.000 1.012 443 D CA 0.819 54.888 54.000 0.114 0.000 0.905 443 D CB 0.275 41.114 40.800 0.065 0.000 0.895 443 D HN 0.253 nan 8.370 nan 0.000 0.532 444 K N -0.100 120.324 120.400 0.041 0.000 2.098 444 K HA 0.090 4.390 4.320 -0.033 0.000 0.203 444 K C 1.096 177.654 176.600 -0.070 0.000 1.051 444 K CA 0.184 56.466 56.287 -0.008 0.000 0.957 444 K CB 0.098 32.598 32.500 -0.001 0.000 0.738 444 K HN 0.195 nan 8.250 nan 0.000 0.447 445 L N 2.255 123.406 121.223 -0.121 0.000 2.436 445 L HA 0.130 4.450 4.340 -0.033 0.000 0.265 445 L C 0.455 176.973 176.870 -0.587 0.000 1.168 445 L CA -0.539 54.089 54.840 -0.354 0.000 0.815 445 L CB 0.242 42.038 42.059 -0.438 0.000 1.109 445 L HN -0.183 nan 8.230 nan 0.000 0.462 446 K N 2.699 122.730 120.400 -0.615 0.000 2.276 446 K HA 0.528 4.828 4.320 -0.033 0.000 0.285 446 K C -0.942 175.310 176.600 -0.580 0.000 1.062 446 K CA 0.173 56.188 56.287 -0.454 0.000 0.918 446 K CB 0.819 33.192 32.500 -0.212 0.000 1.055 446 K HN 0.337 nan 8.250 nan 0.000 0.477 447 F N 0.482 120.463 119.950 0.052 0.000 2.613 447 F HA 0.279 4.786 4.527 -0.033 0.000 0.314 447 F C -0.227 175.640 175.800 0.113 0.000 1.075 447 F CA -1.296 56.746 58.000 0.070 0.000 0.945 447 F CB 1.612 40.660 39.000 0.080 0.000 1.310 447 F HN 0.398 nan 8.300 nan 0.000 0.467 448 W N 4.360 125.718 121.300 0.097 0.000 2.387 448 W HA 0.298 4.939 4.660 -0.033 0.000 0.310 448 W C -1.017 175.562 176.519 0.100 0.000 1.181 448 W CA -1.001 56.363 57.345 0.031 0.000 1.333 448 W CB 0.329 29.710 29.460 -0.132 0.000 1.286 448 W HN 0.407 nan 8.180 nan 0.000 0.455 449 N N 4.761 123.761 118.700 0.501 0.000 2.458 449 N HA 0.191 4.912 4.740 -0.033 0.000 0.270 449 N C -1.006 174.710 175.510 0.343 0.000 1.102 449 N CA -0.093 53.144 53.050 0.313 0.000 0.967 449 N CB 1.978 40.584 38.487 0.198 0.000 1.078 449 N HN 0.105 nan 8.380 nan 0.000 0.471 450 V N 2.243 122.268 119.914 0.186 0.000 2.349 450 V HA 0.090 4.190 4.120 -0.033 0.000 0.284 450 V C -0.033 176.092 176.094 0.052 0.000 1.014 450 V CA -0.924 61.451 62.300 0.125 0.000 0.826 450 V CB 1.480 33.323 31.823 0.033 0.000 1.009 450 V HN 0.515 nan 8.190 nan 0.000 0.431 451 D N 4.536 124.975 120.400 0.066 0.000 2.317 451 D HA 0.310 4.930 4.640 -0.033 0.000 0.252 451 D C 0.380 176.697 176.300 0.028 0.000 1.174 451 D CA -0.004 54.014 54.000 0.030 0.000 0.866 451 D CB 1.658 42.484 40.800 0.042 0.000 1.127 451 D HN 0.473 nan 8.370 nan 0.000 0.467 452 L N 3.678 124.899 121.223 -0.002 0.000 2.959 452 L HA 0.174 4.494 4.340 -0.033 0.000 0.259 452 L C 1.982 178.854 176.870 0.003 0.000 1.185 452 L CA -0.250 54.618 54.840 0.046 0.000 0.998 452 L CB 0.318 42.434 42.059 0.094 0.000 1.337 452 L HN 0.222 nan 8.230 nan 0.000 0.555 453 K N 0.726 121.083 120.400 -0.072 0.000 2.160 453 K HA -0.126 4.175 4.320 -0.033 0.000 0.206 453 K C 0.844 177.416 176.600 -0.046 0.000 1.047 453 K CA 1.072 57.272 56.287 -0.145 0.000 0.930 453 K CB 0.193 32.647 32.500 -0.077 0.000 0.720 453 K HN 0.208 nan 8.250 nan 0.000 0.450 454 E N 0.134 120.361 120.200 0.044 0.000 2.496 454 E HA 0.063 4.394 4.350 -0.033 0.000 0.202 454 E C 0.072 176.763 176.600 0.151 0.000 1.021 454 E CA 0.148 56.610 56.400 0.103 0.000 1.015 454 E CB 0.796 30.550 29.700 0.090 0.000 1.102 454 E HN 0.164 nan 8.360 nan 0.000 0.452 455 K N 0.147 120.664 120.400 0.194 0.000 2.483 455 K HA 0.197 4.497 4.320 -0.033 0.000 0.206 455 K C 0.038 176.835 176.600 0.328 0.000 1.086 455 K CA -0.302 56.120 56.287 0.224 0.000 1.052 455 K CB 0.723 33.322 32.500 0.164 0.000 0.904 455 K HN -0.072 nan 8.250 nan 0.000 0.557 456 F N 1.621 121.604 119.950 0.055 0.000 2.418 456 F HA 0.278 4.786 4.527 -0.032 0.000 0.341 456 F C 0.928 176.912 175.800 0.307 0.000 1.120 456 F CA -0.572 57.500 58.000 0.121 0.000 1.232 456 F CB 1.327 40.307 39.000 -0.033 0.000 1.175 456 F HN -0.228 nan 8.300 nan 0.000 0.569 457 S N 2.547 118.501 115.700 0.423 0.000 2.546 457 S HA 0.504 4.954 4.470 -0.033 0.000 0.274 457 S C 0.178 174.884 174.600 0.178 0.000 1.121 457 S CA -0.677 57.725 58.200 0.338 0.000 0.887 457 S CB 1.037 64.380 63.200 0.237 0.000 1.094 457 S HN 0.627 nan 8.310 nan 0.000 0.474 458 L N 1.603 122.861 121.223 0.060 0.000 2.446 458 L HA 0.193 4.514 4.340 -0.033 0.000 0.219 458 L C -0.273 176.595 176.870 -0.003 0.000 1.116 458 L CA 0.476 55.226 54.840 -0.150 0.000 0.844 458 L CB -0.109 41.842 42.059 -0.181 0.000 0.970 458 L HN 0.650 nan 8.230 nan 0.000 0.457 459 D N 0.167 120.622 120.400 0.092 0.000 2.479 459 D HA 0.152 4.772 4.640 -0.033 0.000 0.218 459 D C 1.209 177.599 176.300 0.149 0.000 1.131 459 D CA -0.204 53.850 54.000 0.090 0.000 0.916 459 D CB 0.438 41.272 40.800 0.056 0.000 1.022 459 D HN 0.011 nan 8.370 nan 0.000 0.515 460 L N 0.641 121.952 121.223 0.147 0.000 2.079 460 L HA -0.191 4.130 4.340 -0.033 0.000 0.210 460 L C 2.122 179.083 176.870 0.151 0.000 1.081 460 L CA 1.297 56.255 54.840 0.195 0.000 0.752 460 L CB -0.439 41.740 42.059 0.201 0.000 0.896 460 L HN 0.451 nan 8.230 nan 0.000 0.433 461 D N 0.187 120.634 120.400 0.079 0.000 2.254 461 D HA -0.248 4.372 4.640 -0.033 0.000 0.201 461 D C 1.823 178.088 176.300 -0.059 0.000 0.998 461 D CA 1.325 55.334 54.000 0.016 0.000 0.885 461 D CB 0.141 40.943 40.800 0.002 0.000 0.915 461 D HN 0.420 nan 8.370 nan 0.000 0.460 462 Q N -0.909 118.810 119.800 -0.136 0.000 2.451 462 Q HA -0.007 4.314 4.340 -0.033 0.000 0.206 462 Q C -0.295 175.260 176.000 -0.742 0.000 0.947 462 Q CA 0.423 55.970 55.803 -0.426 0.000 0.937 462 Q CB 0.300 28.710 28.738 -0.548 0.000 1.025 462 Q HN 0.468 nan 8.270 nan 0.000 0.511 463 Y N -0.469 119.726 120.300 -0.174 0.000 2.462 463 Y HA 0.235 4.766 4.550 -0.033 0.000 0.346 463 Y C -1.559 174.303 175.900 -0.064 0.000 0.976 463 Y CA -2.507 55.459 58.100 -0.222 0.000 1.044 463 Y CB 1.331 39.372 38.460 -0.699 0.000 1.230 463 Y HN -0.170 nan 8.280 nan 0.000 0.455 464 P HA -0.273 nan 4.420 nan 0.000 0.212 464 P C 1.737 179.121 177.300 0.139 0.000 1.174 464 P CA 1.677 64.835 63.100 0.096 0.000 0.934 464 P CB 0.565 32.308 31.700 0.071 0.000 0.791 465 L N -0.601 120.725 121.223 0.172 0.000 2.079 465 L HA -0.116 4.205 4.340 -0.033 0.000 0.210 465 L C 2.624 179.679 176.870 0.308 0.000 1.081 465 L CA 2.276 57.223 54.840 0.177 0.000 0.752 465 L CB -1.385 40.702 42.059 0.047 0.000 0.896 465 L HN 0.062 nan 8.230 nan 0.000 0.433 466 G N -0.453 108.559 108.800 0.354 0.000 2.442 466 G HA2 -0.271 3.669 3.960 -0.033 0.000 0.219 466 G HA3 -0.271 3.669 3.960 -0.033 0.000 0.219 466 G C 1.645 176.699 174.900 0.255 0.000 1.141 466 G CA 0.581 45.869 45.100 0.314 0.000 0.763 466 G HN 0.365 nan 8.290 nan 0.000 0.554 467 R N 0.267 120.871 120.500 0.172 0.000 2.057 467 R HA 0.050 4.370 4.340 -0.033 0.000 0.229 467 R C 2.654 179.014 176.300 0.101 0.000 1.136 467 R CA 1.213 57.371 56.100 0.098 0.000 0.952 467 R CB -0.337 29.995 30.300 0.055 0.000 0.848 467 R HN 0.244 nan 8.270 nan 0.000 0.430 468 K N 0.223 120.718 120.400 0.157 0.000 2.107 468 K HA -0.232 4.069 4.320 -0.033 0.000 0.211 468 K C 1.911 178.609 176.600 0.163 0.000 1.049 468 K CA 1.868 58.278 56.287 0.206 0.000 0.927 468 K CB -0.364 32.319 32.500 0.306 0.000 0.714 468 K HN 0.083 nan 8.250 nan 0.000 0.452 469 F N 1.552 121.535 119.950 0.054 0.000 2.126 469 F HA -0.172 4.335 4.527 -0.033 0.000 0.299 469 F C 1.699 177.269 175.800 -0.384 0.000 1.096 469 F CA 1.339 59.107 58.000 -0.387 0.000 1.255 469 F CB -0.178 38.707 39.000 -0.191 0.000 0.997 469 F HN -0.085 nan 8.300 nan 0.000 0.479 470 L N -0.915 120.149 121.223 -0.265 0.000 2.056 470 L HA -0.185 4.136 4.340 -0.033 0.000 0.207 470 L C 2.372 179.038 176.870 -0.341 0.000 1.078 470 L CA 0.820 55.460 54.840 -0.334 0.000 0.749 470 L CB -0.783 41.216 42.059 -0.099 0.000 0.901 470 L HN -0.008 nan 8.230 nan 0.000 0.433 471 V N -0.255 119.521 119.914 -0.230 0.000 2.219 471 V HA -0.374 3.727 4.120 -0.033 0.000 0.248 471 V C 2.478 178.395 176.094 -0.294 0.000 1.053 471 V CA 2.207 64.389 62.300 -0.197 0.000 1.009 471 V CB -0.746 31.012 31.823 -0.110 0.000 0.636 471 V HN 0.569 nan 8.190 nan 0.000 0.445 472 Q N -0.002 119.554 119.800 -0.407 0.000 2.368 472 Q HA -0.197 4.124 4.340 -0.033 0.000 0.210 472 Q C 1.963 177.641 176.000 -0.536 0.000 0.982 472 Q CA 1.844 57.356 55.803 -0.484 0.000 0.884 472 Q CB -0.160 28.111 28.738 -0.779 0.000 0.933 472 Q HN 0.673 nan 8.270 nan 0.000 0.460 473 A N -1.078 121.361 122.820 -0.635 0.000 2.132 473 A HA 0.330 4.630 4.320 -0.033 0.000 0.213 473 A C 1.586 178.965 177.584 -0.342 0.000 1.154 473 A CA 1.274 52.958 52.037 -0.587 0.000 0.753 473 A CB 0.079 18.607 19.000 -0.788 0.000 0.826 473 A HN 0.563 nan 8.150 nan 0.000 0.469 474 G N -0.497 108.134 108.800 -0.282 0.000 2.784 474 G HA2 -0.219 3.721 3.960 -0.033 0.000 0.204 474 G HA3 -0.219 3.721 3.960 -0.033 0.000 0.204 474 G C 0.514 175.324 174.900 -0.150 0.000 1.300 474 G CA -0.150 44.840 45.100 -0.182 0.000 0.863 474 G HN 1.011 nan 8.290 nan 0.000 0.541 475 L N 0.000 121.132 121.223 -0.152 0.000 2.949 475 L HA 0.000 4.320 4.340 -0.033 0.000 0.249 475 L CA 0.000 54.774 54.840 -0.111 0.000 0.813 475 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502