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_C 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 0.000 177.603 177.584 0.032 0.000 1.274 20 A CA 0.000 52.042 52.037 0.008 0.000 0.836 20 A CB 0.000 19.004 19.000 0.007 0.000 0.831 21 V N 1.975 121.851 119.914 -0.063 0.000 2.775 21 V HA 0.560 4.664 4.120 -0.026 0.000 0.299 21 V C 0.290 176.236 176.094 -0.247 0.000 1.062 21 V CA -0.194 62.051 62.300 -0.093 0.000 1.063 21 V CB 1.397 33.018 31.823 -0.337 0.000 0.994 21 V HN 0.825 nan 8.190 nan 0.000 0.483 22 V N 2.755 122.645 119.914 -0.039 0.000 2.876 22 V HA 0.378 4.482 4.120 -0.026 0.000 0.312 22 V C 0.085 176.252 176.094 0.123 0.000 1.085 22 V CA -1.136 61.111 62.300 -0.089 0.000 0.945 22 V CB 2.040 33.814 31.823 -0.083 0.000 1.017 22 V HN 0.856 nan 8.190 nan 0.000 0.428 23 N N 1.888 120.681 118.700 0.154 0.000 2.357 23 N HA -0.048 4.676 4.740 -0.026 0.000 0.257 23 N C 1.456 177.092 175.510 0.210 0.000 1.250 23 N CA 0.900 54.114 53.050 0.273 0.000 0.862 23 N CB 1.572 40.193 38.487 0.223 0.000 1.066 23 N HN 1.038 nan 8.380 nan 0.000 0.468 24 T N -0.407 114.242 114.554 0.158 0.000 2.929 24 T HA -0.114 4.221 4.350 -0.026 0.000 0.271 24 T C 0.898 175.452 174.700 -0.245 0.000 1.085 24 T CA 0.954 62.947 62.100 -0.178 0.000 1.125 24 T CB 0.063 68.867 68.868 -0.107 0.000 0.874 24 T HN 0.416 nan 8.240 nan 0.000 0.494 25 D N 1.834 122.205 120.400 -0.049 0.000 2.265 25 D HA -0.090 4.534 4.640 -0.026 0.000 0.208 25 D C 1.480 177.775 176.300 -0.009 0.000 0.977 25 D CA 0.984 54.966 54.000 -0.030 0.000 0.871 25 D CB -0.279 40.534 40.800 0.022 0.000 0.925 25 D HN 0.480 nan 8.370 nan 0.000 0.485 26 D N -0.470 119.952 120.400 0.037 0.000 2.269 26 D HA -0.104 4.520 4.640 -0.026 0.000 0.208 26 D C 1.524 177.925 176.300 0.168 0.000 0.963 26 D CA 0.671 54.730 54.000 0.099 0.000 0.864 26 D CB -0.027 40.846 40.800 0.123 0.000 0.936 26 D HN 0.550 nan 8.370 nan 0.000 0.505 27 Y N -2.153 118.182 120.300 0.059 0.000 2.563 27 Y HA 0.467 5.002 4.550 -0.026 0.000 0.250 27 Y C -0.155 175.820 175.900 0.126 0.000 1.126 27 Y CA -0.528 57.619 58.100 0.077 0.000 1.231 27 Y CB 0.421 38.921 38.460 0.067 0.000 1.288 27 Y HN -0.349 nan 8.280 nan 0.000 0.537 28 V N 2.242 122.065 119.914 -0.152 0.000 2.407 28 V HA 0.365 4.469 4.120 -0.026 0.000 0.291 28 V C -0.278 175.788 176.094 -0.048 0.000 1.018 28 V CA -0.586 61.665 62.300 -0.083 0.000 0.842 28 V CB 1.438 33.146 31.823 -0.192 0.000 0.996 28 V HN 0.332 nan 8.190 nan 0.000 0.426 29 T N 5.518 120.063 114.554 -0.016 0.000 2.837 29 T HA 0.518 4.853 4.350 -0.026 0.000 0.285 29 T C 0.037 174.714 174.700 -0.038 0.000 0.984 29 T CA -0.595 61.496 62.100 -0.016 0.000 1.049 29 T CB 0.900 69.767 68.868 -0.001 0.000 0.947 29 T HN 0.524 nan 8.240 nan 0.000 0.472 30 R N 1.579 122.060 120.500 -0.033 0.000 2.368 30 R HA 0.532 4.856 4.340 -0.026 0.000 0.302 30 R C 1.028 177.290 176.300 -0.063 0.000 1.002 30 R CA -0.679 55.390 56.100 -0.052 0.000 0.929 30 R CB 1.071 31.357 30.300 -0.023 0.000 1.073 30 R HN 0.818 nan 8.270 nan 0.000 0.464 31 T N -1.882 112.605 114.554 -0.112 0.000 2.891 31 T HA 0.147 4.482 4.350 -0.026 0.000 0.294 31 T C 1.010 175.608 174.700 -0.170 0.000 1.065 31 T CA -0.460 61.573 62.100 -0.111 0.000 0.936 31 T CB 0.954 69.755 68.868 -0.111 0.000 1.415 31 T HN 0.530 nan 8.240 nan 0.000 0.572 32 S N -0.724 114.894 115.700 -0.136 0.000 2.663 32 S HA 0.331 4.785 4.470 -0.026 0.000 0.243 32 S C 0.174 174.672 174.600 -0.171 0.000 1.009 32 S CA -0.753 57.380 58.200 -0.112 0.000 0.988 32 S CB -0.298 62.933 63.200 0.051 0.000 0.896 32 S HN 0.568 nan 8.310 nan 0.000 0.502 33 I N 2.550 122.966 120.570 -0.256 0.000 2.371 33 I HA 0.466 4.620 4.170 -0.026 0.000 0.290 33 I C -0.598 175.398 176.117 -0.202 0.000 1.028 33 I CA -0.961 60.290 61.300 -0.083 0.000 1.345 33 I CB -0.370 37.693 38.000 0.105 0.000 1.407 33 I HN 0.181 nan 8.210 nan 0.000 0.501 34 F N 5.738 125.782 119.950 0.156 0.000 2.551 34 F HA 0.523 5.035 4.527 -0.026 0.000 0.316 34 F C -0.339 175.514 175.800 0.087 0.000 1.089 34 F CA -0.648 57.438 58.000 0.143 0.000 0.915 34 F CB 1.842 40.852 39.000 0.017 0.000 1.186 34 F HN 0.228 nan 8.300 nan 0.000 0.456 35 Y N 0.997 121.399 120.300 0.170 0.000 2.549 35 Y HA 0.409 4.944 4.550 -0.026 0.000 0.339 35 Y C -0.198 175.602 175.900 -0.167 0.000 1.053 35 Y CA -0.946 57.162 58.100 0.013 0.000 1.105 35 Y CB 1.431 39.856 38.460 -0.058 0.000 1.258 35 Y HN 0.493 nan 8.280 nan 0.000 0.478 36 H N 1.056 120.040 119.070 -0.143 0.000 2.621 36 H HA 0.888 5.428 4.556 -0.026 0.000 0.360 36 H C -1.775 173.269 175.328 -0.474 0.000 1.163 36 H CA -0.844 55.001 56.048 -0.337 0.000 1.194 36 H CB 1.739 31.299 29.762 -0.338 0.000 1.649 36 H HN 0.811 nan 8.280 nan 0.000 0.532 37 A N 1.996 124.356 122.820 -0.767 0.000 2.566 37 A HA 0.623 4.928 4.320 -0.026 0.000 0.297 37 A C -1.089 176.258 177.584 -0.394 0.000 1.059 37 A CA -0.054 51.735 52.037 -0.414 0.000 0.691 37 A CB 1.499 20.163 19.000 -0.560 0.000 1.282 37 A HN 0.990 nan 8.150 nan 0.000 0.401 38 G N 0.588 109.332 108.800 -0.095 0.000 2.766 38 G HA2 0.647 4.591 3.960 -0.026 0.000 0.297 38 G HA3 0.647 4.591 3.960 -0.026 0.000 0.297 38 G C -0.298 174.621 174.900 0.031 0.000 1.431 38 G CA 0.261 45.333 45.100 -0.046 0.000 1.042 38 G HN 1.774 nan 8.290 nan 0.000 0.542 39 S N 1.046 116.747 115.700 0.002 0.000 2.572 39 S HA 0.410 4.864 4.470 -0.026 0.000 0.279 39 S C 1.722 176.327 174.600 0.009 0.000 1.341 39 S CA 0.536 58.735 58.200 -0.002 0.000 1.043 39 S CB 1.352 64.494 63.200 -0.098 0.000 0.887 39 S HN 1.561 nan 8.310 nan 0.000 0.516 40 S N 2.775 118.501 115.700 0.044 0.000 2.472 40 S HA -0.102 4.352 4.470 -0.026 0.000 0.213 40 S C 0.841 175.460 174.600 0.031 0.000 1.064 40 S CA 0.746 58.979 58.200 0.055 0.000 1.144 40 S CB -0.557 62.687 63.200 0.073 0.000 1.085 40 S HN 1.023 nan 8.310 nan 0.000 0.405 41 R N 0.276 120.804 120.500 0.046 0.000 2.912 41 R HA 0.375 4.700 4.340 -0.026 0.000 0.278 41 R C -1.691 174.667 176.300 0.097 0.000 1.533 41 R CA -0.369 55.755 56.100 0.040 0.000 1.061 41 R CB 0.303 30.627 30.300 0.039 0.000 1.313 41 R HN 0.460 nan 8.270 nan 0.000 0.443 42 L N 4.051 125.328 121.223 0.090 0.000 2.456 42 L HA 0.329 4.653 4.340 -0.026 0.000 0.272 42 L C -0.362 176.713 176.870 0.341 0.000 1.189 42 L CA -0.241 54.749 54.840 0.250 0.000 0.846 42 L CB 0.605 42.652 42.059 -0.020 0.000 1.111 42 L HN 0.472 nan 8.230 nan 0.000 0.475 43 L N 2.521 124.036 121.223 0.487 0.000 2.505 43 L HA 0.654 4.978 4.340 -0.026 0.000 0.259 43 L C -0.652 176.404 176.870 0.310 0.000 0.952 43 L CA 0.097 55.141 54.840 0.341 0.000 0.840 43 L CB 2.453 44.619 42.059 0.179 0.000 1.358 43 L HN 0.606 nan 8.230 nan 0.000 0.409 44 T N 3.249 117.941 114.554 0.231 0.000 3.097 44 T HA 0.744 5.078 4.350 -0.026 0.000 0.332 44 T C -1.688 173.028 174.700 0.027 0.000 1.269 44 T CA -0.023 62.135 62.100 0.097 0.000 1.076 44 T CB 1.074 69.984 68.868 0.069 0.000 1.209 44 T HN 0.978 nan 8.240 nan 0.000 0.474 45 V N 1.342 121.250 119.914 -0.010 0.000 2.962 45 V HA 1.119 5.224 4.120 -0.026 0.000 0.313 45 V C 0.067 176.147 176.094 -0.023 0.000 1.099 45 V CA 0.050 62.331 62.300 -0.031 0.000 0.971 45 V CB 1.377 33.179 31.823 -0.034 0.000 1.028 45 V HN 1.419 nan 8.190 nan 0.000 0.430 46 G N 0.989 109.779 108.800 -0.017 0.000 2.430 46 G HA2 0.361 4.305 3.960 -0.026 0.000 0.300 46 G HA3 0.361 4.305 3.960 -0.026 0.000 0.300 46 G C -2.065 172.818 174.900 -0.027 0.000 1.330 46 G CA -0.237 44.856 45.100 -0.012 0.000 0.813 46 G HN 0.977 nan 8.290 nan 0.000 0.487 47 D N 0.450 120.811 120.400 -0.065 0.000 2.256 47 D HA 0.330 4.954 4.640 -0.026 0.000 0.250 47 D C -1.241 174.956 176.300 -0.172 0.000 1.093 47 D CA -1.742 52.146 54.000 -0.186 0.000 0.882 47 D CB 2.501 43.138 40.800 -0.273 0.000 1.185 47 D HN 0.061 nan 8.370 nan 0.000 0.437 48 P HA -0.078 nan 4.420 nan 0.000 0.231 48 P C 0.772 178.148 177.300 0.126 0.000 1.168 48 P CA 0.867 63.912 63.100 -0.092 0.000 0.779 48 P CB 0.176 31.741 31.700 -0.224 0.000 0.844 49 Y N -0.641 119.520 120.300 -0.231 0.000 2.558 49 Y HA 0.238 4.771 4.550 -0.027 0.000 0.273 49 Y C 1.038 176.902 175.900 -0.059 0.000 1.100 49 Y CA -0.763 57.229 58.100 -0.181 0.000 1.276 49 Y CB 0.349 38.651 38.460 -0.264 0.000 1.196 49 Y HN -0.137 nan 8.280 nan 0.000 0.527 50 F N -0.792 119.270 119.950 0.187 0.000 2.807 50 F HA 0.459 4.971 4.527 -0.026 0.000 0.316 50 F C -0.965 174.884 175.800 0.082 0.000 1.162 50 F CA -2.304 55.767 58.000 0.118 0.000 0.910 50 F CB 0.586 39.647 39.000 0.101 0.000 1.314 50 F HN -0.214 nan 8.300 nan 0.000 0.454 51 R N 0.866 121.577 120.500 0.351 0.000 2.490 51 R HA 0.707 5.032 4.340 -0.026 0.000 0.280 51 R C -1.533 174.953 176.300 0.309 0.000 1.077 51 R CA -0.678 55.567 56.100 0.241 0.000 1.065 51 R CB 1.159 31.544 30.300 0.142 0.000 1.003 51 R HN 0.536 nan 8.270 nan 0.000 0.470 52 V N 4.864 124.913 119.914 0.225 0.000 2.364 52 V HA 0.265 4.369 4.120 -0.026 0.000 0.272 52 V C -1.940 174.225 176.094 0.119 0.000 1.036 52 V CA -2.239 60.186 62.300 0.208 0.000 0.880 52 V CB 1.002 32.938 31.823 0.189 0.000 0.991 52 V HN 0.823 nan 8.190 nan 0.000 0.460 53 P HA 0.093 nan 4.420 nan 0.000 0.265 53 P C 0.037 177.369 177.300 0.052 0.000 1.187 53 P CA 0.119 63.253 63.100 0.057 0.000 0.766 53 P CB 0.443 32.165 31.700 0.038 0.000 0.820 54 A N 3.470 126.313 122.820 0.038 0.000 2.587 54 A HA 0.319 4.623 4.320 -0.026 0.000 0.235 54 A C 1.754 179.355 177.584 0.028 0.000 1.044 54 A CA 0.649 52.704 52.037 0.030 0.000 0.754 54 A CB -1.343 17.669 19.000 0.020 0.000 0.968 54 A HN 0.901 nan 8.150 nan 0.000 0.509 55 G N 1.892 110.708 108.800 0.027 0.000 2.291 55 G HA2 -0.248 3.696 3.960 -0.026 0.000 0.287 55 G HA3 -0.248 3.696 3.960 -0.026 0.000 0.287 55 G C 1.476 176.394 174.900 0.029 0.000 0.998 55 G CA 1.562 46.677 45.100 0.025 0.000 0.728 55 G HN 1.982 nan 8.290 nan 0.000 0.519 56 G N 0.125 108.947 108.800 0.036 0.000 2.599 56 G HA2 0.006 3.950 3.960 -0.026 0.000 0.219 56 G HA3 0.006 3.950 3.960 -0.026 0.000 0.219 56 G C 1.657 176.581 174.900 0.040 0.000 1.193 56 G CA 1.838 46.959 45.100 0.037 0.000 0.778 56 G HN 1.381 nan 8.290 nan 0.000 0.589 57 G N 0.258 109.090 108.800 0.054 0.000 2.662 57 G HA2 0.193 4.137 3.960 -0.026 0.000 0.207 57 G HA3 0.193 4.137 3.960 -0.026 0.000 0.207 57 G C 0.471 175.394 174.900 0.039 0.000 1.154 57 G CA 0.590 45.724 45.100 0.057 0.000 0.837 57 G HN 0.699 nan 8.290 nan 0.000 0.580 58 N N 0.148 118.869 118.700 0.036 0.000 2.454 58 N HA 0.141 4.865 4.740 -0.026 0.000 0.291 58 N C -0.693 174.826 175.510 0.014 0.000 1.079 58 N CA -0.671 52.389 53.050 0.017 0.000 0.893 58 N CB 1.922 40.410 38.487 0.002 0.000 1.512 58 N HN 0.229 nan 8.380 nan 0.000 0.497 59 K N 2.388 122.794 120.400 0.011 0.000 2.490 59 K HA -0.286 4.019 4.320 -0.026 0.000 0.264 59 K C -0.469 176.135 176.600 0.007 0.000 1.027 59 K CA 0.945 57.237 56.287 0.009 0.000 1.139 59 K CB 0.037 32.540 32.500 0.005 0.000 0.792 59 K HN 0.820 nan 8.250 nan 0.000 0.479 60 Q N 2.386 122.192 119.800 0.009 0.000 3.182 60 Q HA -0.154 4.170 4.340 -0.026 0.000 0.046 60 Q C -1.309 174.699 176.000 0.013 0.000 1.680 60 Q CA 0.876 56.684 55.803 0.007 0.000 0.262 60 Q CB -0.015 28.724 28.738 0.000 0.000 0.583 60 Q HN 0.814 nan 8.270 nan 0.000 0.322 61 D N 3.569 123.978 120.400 0.014 0.000 2.515 61 D HA 0.028 4.653 4.640 -0.026 0.000 0.232 61 D C 0.325 176.637 176.300 0.020 0.000 1.157 61 D CA 0.620 54.633 54.000 0.023 0.000 0.871 61 D CB 0.441 41.252 40.800 0.018 0.000 1.200 61 D HN 0.318 nan 8.370 nan 0.000 0.466 62 I N 3.714 124.306 120.570 0.036 0.000 2.337 62 I HA 0.186 4.341 4.170 -0.026 0.000 0.285 62 I C -2.119 174.017 176.117 0.033 0.000 1.041 62 I CA -2.107 59.210 61.300 0.027 0.000 1.199 62 I CB 0.863 38.888 38.000 0.041 0.000 1.370 62 I HN -0.083 nan 8.210 nan 0.000 0.470 63 P HA -0.005 nan 4.420 nan 0.000 0.270 63 P C -0.174 177.146 177.300 0.033 0.000 1.221 63 P CA -0.169 62.941 63.100 0.017 0.000 0.788 63 P CB 0.704 32.396 31.700 -0.014 0.000 0.904 64 K N 1.862 122.294 120.400 0.055 0.000 2.267 64 K HA 0.304 4.608 4.320 -0.026 0.000 0.282 64 K C -1.399 175.252 176.600 0.085 0.000 1.078 64 K CA -0.411 55.919 56.287 0.071 0.000 0.903 64 K CB 0.172 32.738 32.500 0.111 0.000 1.111 64 K HN 0.155 nan 8.250 nan 0.000 0.475 65 V N 3.412 123.381 119.914 0.091 0.000 2.334 65 V HA 0.252 4.356 4.120 -0.026 0.000 0.281 65 V C -0.223 176.031 176.094 0.265 0.000 1.016 65 V CA -0.590 61.798 62.300 0.147 0.000 0.832 65 V CB 1.143 33.026 31.823 0.099 0.000 0.999 65 V HN 0.794 nan 8.190 nan 0.000 0.439 66 S N 3.536 119.409 115.700 0.287 0.000 2.599 66 S HA 0.760 5.215 4.470 -0.026 0.000 0.294 66 S C 0.911 175.667 174.600 0.260 0.000 1.094 66 S CA 0.184 58.559 58.200 0.292 0.000 0.931 66 S CB 2.212 65.578 63.200 0.277 0.000 1.093 66 S HN 0.877 nan 8.310 nan 0.000 0.488 67 A N 1.900 124.739 122.820 0.032 0.000 2.123 67 A HA 0.230 4.534 4.320 -0.026 0.000 0.214 67 A C 0.557 177.997 177.584 -0.240 0.000 1.152 67 A CA 0.576 52.568 52.037 -0.076 0.000 0.728 67 A CB -0.559 18.234 19.000 -0.346 0.000 0.814 67 A HN 0.833 nan 8.150 nan 0.000 0.464 68 Y N 1.063 121.445 120.300 0.136 0.000 2.537 68 Y HA 0.189 4.722 4.550 -0.029 0.000 0.303 68 Y C 0.826 176.777 175.900 0.085 0.000 1.176 68 Y CA -0.162 58.007 58.100 0.115 0.000 1.273 68 Y CB -0.216 38.335 38.460 0.152 0.000 1.110 68 Y HN 0.556 nan 8.280 nan 0.000 0.518 69 Q N -1.851 118.059 119.800 0.183 0.000 2.348 69 Q HA 0.400 4.725 4.340 -0.026 0.000 0.271 69 Q C -1.388 174.685 176.000 0.121 0.000 1.067 69 Q CA -1.265 54.648 55.803 0.183 0.000 0.839 69 Q CB 1.190 30.052 28.738 0.206 0.000 1.354 69 Q HN 0.177 nan 8.270 nan 0.000 0.447 70 Y N 0.653 121.016 120.300 0.104 0.000 2.497 70 Y HA 0.157 4.692 4.550 -0.024 0.000 0.334 70 Y C 0.400 176.301 175.900 0.001 0.000 1.199 70 Y CA -0.055 58.084 58.100 0.065 0.000 1.425 70 Y CB 0.655 39.145 38.460 0.050 0.000 1.291 70 Y HN 0.307 nan 8.280 nan 0.000 0.562 71 R N 2.429 122.952 120.500 0.039 0.000 2.310 71 R HA 0.502 4.826 4.340 -0.026 0.000 0.324 71 R C -1.642 174.447 176.300 -0.352 0.000 0.955 71 R CA -0.746 55.189 56.100 -0.276 0.000 0.830 71 R CB 1.347 31.327 30.300 -0.534 0.000 1.154 71 R HN 0.446 nan 8.270 nan 0.000 0.458 72 V N 5.340 125.077 119.914 -0.295 0.000 2.407 72 V HA 0.440 4.544 4.120 -0.026 0.000 0.291 72 V C -0.454 175.503 176.094 -0.229 0.000 1.018 72 V CA -0.759 61.476 62.300 -0.109 0.000 0.842 72 V CB 1.241 33.176 31.823 0.186 0.000 0.996 72 V HN 0.485 nan 8.190 nan 0.000 0.426 73 F N 3.500 123.427 119.950 -0.039 0.000 2.408 73 F HA 0.559 5.070 4.527 -0.027 0.000 0.344 73 F C 0.722 176.395 175.800 -0.213 0.000 1.112 73 F CA -0.495 57.433 58.000 -0.121 0.000 1.096 73 F CB 1.321 40.174 39.000 -0.245 0.000 1.129 73 F HN 0.345 nan 8.300 nan 0.000 0.486 74 R N 3.748 124.180 120.500 -0.114 0.000 2.280 74 R HA 0.451 4.775 4.340 -0.026 0.000 0.326 74 R C -1.532 174.574 176.300 -0.325 0.000 1.080 74 R CA -0.388 55.379 56.100 -0.555 0.000 1.002 74 R CB 0.538 30.477 30.300 -0.602 0.000 1.136 74 R HN 0.557 nan 8.270 nan 0.000 0.509 75 V N 4.726 124.447 119.914 -0.321 0.000 2.415 75 V HA 0.024 4.128 4.120 -0.026 0.000 0.267 75 V C 0.281 176.232 176.094 -0.240 0.000 1.042 75 V CA -0.118 62.048 62.300 -0.222 0.000 1.000 75 V CB 0.936 32.609 31.823 -0.250 0.000 1.015 75 V HN 0.652 nan 8.190 nan 0.000 0.478 76 Q N 5.048 124.753 119.800 -0.159 0.000 2.314 76 Q HA 0.454 4.778 4.340 -0.026 0.000 0.257 76 Q C -0.676 175.217 176.000 -0.179 0.000 0.975 76 Q CA 0.229 55.948 55.803 -0.140 0.000 0.933 76 Q CB 0.786 29.479 28.738 -0.075 0.000 1.195 76 Q HN 0.686 nan 8.270 nan 0.000 0.426 77 L N 5.652 126.731 121.223 -0.240 0.000 2.387 77 L HA 0.659 4.983 4.340 -0.026 0.000 0.266 77 L C -1.881 174.743 176.870 -0.410 0.000 1.059 77 L CA -2.279 52.313 54.840 -0.412 0.000 0.801 77 L CB 1.162 42.908 42.059 -0.522 0.000 1.223 77 L HN 0.571 nan 8.230 nan 0.000 0.456 78 P HA 0.005 nan 4.420 nan 0.000 0.277 78 P C -1.164 175.955 177.300 -0.301 0.000 1.240 78 P CA -0.352 62.445 63.100 -0.504 0.000 0.798 78 P CB 0.918 32.107 31.700 -0.852 0.000 0.979 79 D N 3.261 123.554 120.400 -0.178 0.000 2.344 79 D HA 0.044 4.668 4.640 -0.026 0.000 0.253 79 D C -1.128 175.057 176.300 -0.192 0.000 1.255 79 D CA -2.070 51.858 54.000 -0.121 0.000 0.894 79 D CB 0.566 41.347 40.800 -0.031 0.000 1.067 79 D HN 0.211 nan 8.370 nan 0.000 0.492 80 P HA -0.112 nan 4.420 nan 0.000 0.231 80 P C 0.552 177.678 177.300 -0.289 0.000 1.158 80 P CA 0.570 63.324 63.100 -0.576 0.000 0.763 80 P CB 0.675 31.631 31.700 -1.239 0.000 0.805 81 N N 1.066 119.657 118.700 -0.181 0.000 2.319 81 N HA 0.004 4.729 4.740 -0.026 0.000 0.189 81 N C 1.266 176.783 175.510 0.012 0.000 1.042 81 N CA 0.766 53.757 53.050 -0.099 0.000 0.879 81 N CB -0.400 38.039 38.487 -0.079 0.000 1.052 81 N HN 0.199 nan 8.380 nan 0.000 0.446 82 K N 0.515 120.934 120.400 0.032 0.000 2.720 82 K HA -0.004 4.300 4.320 -0.026 0.000 0.206 82 K C -0.075 176.603 176.600 0.130 0.000 1.000 82 K CA 0.088 56.414 56.287 0.064 0.000 1.067 82 K CB -0.342 32.190 32.500 0.053 0.000 0.861 82 K HN 0.061 nan 8.250 nan 0.000 0.492 83 F N 0.389 120.297 119.950 -0.070 0.000 2.450 83 F HA 0.465 4.976 4.527 -0.026 0.000 0.328 83 F C 0.672 176.460 175.800 -0.020 0.000 1.068 83 F CA -1.429 56.536 58.000 -0.059 0.000 1.007 83 F CB 1.007 39.943 39.000 -0.108 0.000 1.251 83 F HN -0.089 nan 8.300 nan 0.000 0.492 84 G N 4.511 112.892 108.800 -0.698 0.000 2.327 84 G HA2 0.515 4.459 3.960 -0.026 0.000 0.302 84 G HA3 0.515 4.459 3.960 -0.026 0.000 0.302 84 G C -1.116 173.439 174.900 -0.575 0.000 1.113 84 G CA -0.527 44.264 45.100 -0.515 0.000 0.921 84 G HN 0.625 nan 8.290 nan 0.000 0.425 85 L N 3.610 124.715 121.223 -0.196 0.000 2.387 85 L HA 0.418 4.743 4.340 -0.026 0.000 0.266 85 L C -0.830 176.045 176.870 0.007 0.000 1.059 85 L CA -1.959 52.870 54.840 -0.019 0.000 0.801 85 L CB 1.869 43.955 42.059 0.045 0.000 1.223 85 L HN 0.355 nan 8.230 nan 0.000 0.456 86 P HA -0.033 nan 4.420 nan 0.000 0.237 86 P C -0.583 176.740 177.300 0.038 0.000 1.178 86 P CA 0.914 64.046 63.100 0.054 0.000 0.766 86 P CB 0.184 31.924 31.700 0.067 0.000 0.876 87 D N -1.606 118.820 120.400 0.043 0.000 2.219 87 D HA 0.062 4.687 4.640 -0.026 0.000 0.191 87 D C -0.638 175.695 176.300 0.054 0.000 1.272 87 D CA -0.194 53.830 54.000 0.040 0.000 0.873 87 D CB -0.089 40.736 40.800 0.041 0.000 1.730 87 D HN -0.349 nan 8.370 nan 0.000 0.519 88 T N 1.416 116.002 114.554 0.054 0.000 3.418 88 T HA 0.249 4.584 4.350 -0.026 0.000 0.239 88 T C 0.684 175.450 174.700 0.110 0.000 0.905 88 T CA 0.090 62.249 62.100 0.098 0.000 0.929 88 T CB -0.284 68.633 68.868 0.082 0.000 1.121 88 T HN 0.347 nan 8.240 nan 0.000 0.608 89 S N -0.211 115.546 115.700 0.095 0.000 2.901 89 S HA 0.307 4.761 4.470 -0.026 0.000 0.248 89 S C 0.960 175.614 174.600 0.090 0.000 1.021 89 S CA -0.565 57.676 58.200 0.068 0.000 1.090 89 S CB -0.148 63.070 63.200 0.029 0.000 1.039 89 S HN 0.230 nan 8.310 nan 0.000 0.514 90 I N 1.183 121.844 120.570 0.152 0.000 2.703 90 I HA 0.247 4.402 4.170 -0.026 0.000 0.259 90 I C 0.838 177.060 176.117 0.175 0.000 1.151 90 I CA 0.511 61.877 61.300 0.109 0.000 1.470 90 I CB -0.831 37.188 38.000 0.032 0.000 1.112 90 I HN 0.702 nan 8.210 nan 0.000 0.437 91 Y N -0.462 119.807 120.300 -0.052 0.000 2.689 91 Y HA 0.567 5.102 4.550 -0.026 0.000 0.333 91 Y C -0.549 175.315 175.900 -0.060 0.000 1.190 91 Y CA -1.645 56.418 58.100 -0.063 0.000 1.063 91 Y CB 1.103 39.507 38.460 -0.093 0.000 1.294 91 Y HN -0.081 nan 8.280 nan 0.000 0.466 92 N N 3.006 121.522 118.700 -0.307 0.000 2.546 92 N HA 0.363 5.087 4.740 -0.026 0.000 0.238 92 N C -2.258 172.853 175.510 -0.665 0.000 0.984 92 N CA -2.991 49.796 53.050 -0.438 0.000 0.935 92 N CB 1.271 39.643 38.487 -0.191 0.000 1.122 92 N HN 0.385 nan 8.380 nan 0.000 0.510 93 P HA -0.152 nan 4.420 nan 0.000 0.229 93 P C 0.092 177.203 177.300 -0.313 0.000 1.147 93 P CA 1.180 63.872 63.100 -0.680 0.000 0.766 93 P CB 0.423 31.846 31.700 -0.460 0.000 0.775 94 E N -1.420 118.631 120.200 -0.249 0.000 2.330 94 E HA 0.012 4.347 4.350 -0.026 0.000 0.200 94 E C 1.663 178.203 176.600 -0.100 0.000 0.922 94 E CA 1.319 57.635 56.400 -0.139 0.000 0.935 94 E CB -0.350 29.285 29.700 -0.109 0.000 0.917 94 E HN 0.372 nan 8.360 nan 0.000 0.491 95 T N -1.224 113.266 114.554 -0.106 0.000 3.001 95 T HA 0.103 4.438 4.350 -0.026 0.000 0.251 95 T C 0.900 175.571 174.700 -0.048 0.000 1.040 95 T CA -0.217 61.848 62.100 -0.059 0.000 0.985 95 T CB 0.266 69.109 68.868 -0.041 0.000 1.011 95 T HN 0.081 nan 8.240 nan 0.000 0.509 96 Q N -0.264 119.494 119.800 -0.070 0.000 2.495 96 Q HA 0.740 5.065 4.340 -0.026 0.000 0.287 96 Q C -1.280 174.709 176.000 -0.018 0.000 1.078 96 Q CA -1.393 54.400 55.803 -0.017 0.000 0.793 96 Q CB 1.963 30.742 28.738 0.069 0.000 1.459 96 Q HN -0.095 nan 8.270 nan 0.000 0.422 97 R N 0.281 120.669 120.500 -0.186 0.000 2.905 97 R HA 0.632 4.956 4.340 -0.026 0.000 0.260 97 R C -0.984 175.051 176.300 -0.443 0.000 1.086 97 R CA -0.950 54.882 56.100 -0.447 0.000 0.978 97 R CB 1.568 31.102 30.300 -1.276 0.000 1.215 97 R HN 0.662 nan 8.270 nan 0.000 0.480 98 L N 1.296 122.195 121.223 -0.541 0.000 2.329 98 L HA 0.610 4.934 4.340 -0.026 0.000 0.279 98 L C -0.527 176.120 176.870 -0.371 0.000 1.014 98 L CA -0.955 53.569 54.840 -0.526 0.000 0.814 98 L CB 1.968 43.613 42.059 -0.690 0.000 1.257 98 L HN 0.181 nan 8.230 nan 0.000 0.424 99 V N 0.260 119.983 119.914 -0.317 0.000 2.962 99 V HA 0.407 4.511 4.120 -0.026 0.000 0.313 99 V C -1.092 174.841 176.094 -0.268 0.000 1.099 99 V CA -0.929 61.248 62.300 -0.206 0.000 0.971 99 V CB 2.147 33.924 31.823 -0.077 0.000 1.028 99 V HN 0.658 nan 8.190 nan 0.000 0.430 100 W N 1.389 122.585 121.300 -0.175 0.000 2.390 100 W HA 0.708 5.352 4.660 -0.026 0.000 0.312 100 W C 0.176 176.619 176.519 -0.127 0.000 1.123 100 W CA -0.417 56.818 57.345 -0.183 0.000 1.202 100 W CB 1.608 30.873 29.460 -0.326 0.000 1.251 100 W HN 0.746 nan 8.180 nan 0.000 0.511 101 A N 3.622 126.613 122.820 0.284 0.000 2.318 101 A HA 0.518 4.823 4.320 -0.026 0.000 0.324 101 A C -0.825 176.904 177.584 0.241 0.000 1.170 101 A CA -0.607 51.503 52.037 0.121 0.000 0.810 101 A CB 0.772 19.789 19.000 0.029 0.000 1.198 101 A HN 0.753 nan 8.150 nan 0.000 0.484 102 C N 2.129 121.498 119.300 0.115 0.000 2.536 102 C HA 0.642 5.086 4.460 -0.026 0.000 0.396 102 C C 1.270 176.232 174.990 -0.047 0.000 1.279 102 C CA 0.575 59.617 59.018 0.040 0.000 2.148 102 C CB 0.387 28.100 27.740 -0.046 0.000 2.584 102 C HN 1.128 nan 8.230 nan 0.000 0.579 103 A N 3.317 126.088 122.820 -0.083 0.000 2.548 103 A HA 0.679 4.983 4.320 -0.026 0.000 0.236 103 A C 0.512 178.162 177.584 0.109 0.000 1.246 103 A CA 0.604 52.676 52.037 0.059 0.000 0.993 103 A CB -0.057 19.046 19.000 0.173 0.000 1.209 103 A HN 1.642 nan 8.150 nan 0.000 0.570 104 G N -1.074 107.692 108.800 -0.056 0.000 2.616 104 G HA2 0.538 4.482 3.960 -0.026 0.000 0.294 104 G HA3 0.538 4.482 3.960 -0.026 0.000 0.294 104 G C -1.707 173.012 174.900 -0.303 0.000 1.489 104 G CA -0.152 44.932 45.100 -0.027 0.000 0.836 104 G HN 0.618 nan 8.290 nan 0.000 0.527 105 V N -0.129 119.531 119.914 -0.423 0.000 3.114 105 V HA 0.841 4.945 4.120 -0.026 0.000 0.308 105 V C -0.815 175.009 176.094 -0.449 0.000 1.168 105 V CA -0.834 61.183 62.300 -0.472 0.000 1.015 105 V CB 2.300 33.910 31.823 -0.355 0.000 1.050 105 V HN 1.058 nan 8.190 nan 0.000 0.433 106 E N 1.934 121.834 120.200 -0.499 0.000 2.313 106 E HA 0.511 4.845 4.350 -0.026 0.000 0.280 106 E C -2.030 174.392 176.600 -0.298 0.000 0.898 106 E CA -0.595 55.597 56.400 -0.348 0.000 0.803 106 E CB 1.608 31.068 29.700 -0.400 0.000 1.286 106 E HN 0.584 nan 8.360 nan 0.000 0.401 107 I N 4.032 124.556 120.570 -0.078 0.000 2.291 107 I HA 0.336 4.491 4.170 -0.026 0.000 0.292 107 I C 0.739 176.784 176.117 -0.120 0.000 1.064 107 I CA 0.115 61.331 61.300 -0.139 0.000 1.269 107 I CB 1.458 39.417 38.000 -0.069 0.000 1.418 107 I HN 0.588 nan 8.210 nan 0.000 0.485 108 G N 6.628 115.323 108.800 -0.176 0.000 2.390 108 G HA2 0.454 4.399 3.960 -0.026 0.000 0.270 108 G HA3 0.454 4.399 3.960 -0.026 0.000 0.270 108 G C -0.171 174.615 174.900 -0.191 0.000 1.211 108 G CA -0.623 44.391 45.100 -0.142 0.000 0.842 108 G HN 0.355 nan 8.290 nan 0.000 0.519 109 R N 1.432 121.834 120.500 -0.163 0.000 2.514 109 R HA 0.427 4.751 4.340 -0.026 0.000 0.301 109 R C 0.998 177.199 176.300 -0.166 0.000 0.962 109 R CA -0.270 55.681 56.100 -0.249 0.000 0.882 109 R CB 1.820 31.989 30.300 -0.218 0.000 1.143 109 R HN 0.589 nan 8.270 nan 0.000 0.452 110 G N 1.912 110.596 108.800 -0.194 0.000 2.658 110 G HA2 -0.081 3.863 3.960 -0.026 0.000 0.217 110 G HA3 -0.081 3.863 3.960 -0.026 0.000 0.217 110 G C 0.170 175.023 174.900 -0.079 0.000 1.319 110 G CA 0.046 45.077 45.100 -0.114 0.000 0.885 110 G HN 0.368 nan 8.290 nan 0.000 0.553 111 Q N 1.288 121.044 119.800 -0.074 0.000 2.700 111 Q HA 0.158 4.482 4.340 -0.026 0.000 0.232 111 Q C -1.972 174.015 176.000 -0.022 0.000 1.110 111 Q CA -0.897 54.883 55.803 -0.038 0.000 1.026 111 Q CB -0.284 28.436 28.738 -0.029 0.000 1.311 111 Q HN 0.301 nan 8.270 nan 0.000 0.583 112 P HA 0.129 nan 4.420 nan 0.000 0.276 112 P C -0.473 176.836 177.300 0.016 0.000 1.244 112 P CA -0.519 62.584 63.100 0.005 0.000 0.801 112 P CB 0.629 32.334 31.700 0.008 0.000 1.006 113 L N 1.069 122.304 121.223 0.020 0.000 2.461 113 L HA 0.502 4.826 4.340 -0.026 0.000 0.272 113 L C 1.254 178.144 176.870 0.034 0.000 1.197 113 L CA 1.425 56.283 54.840 0.030 0.000 0.836 113 L CB -0.373 41.704 42.059 0.029 0.000 1.105 113 L HN 0.797 nan 8.230 nan 0.000 0.477 114 G N 1.163 109.988 108.800 0.041 0.000 2.506 114 G HA2 0.588 4.532 3.960 -0.026 0.000 0.292 114 G HA3 0.588 4.532 3.960 -0.026 0.000 0.292 114 G C -1.749 173.180 174.900 0.047 0.000 1.425 114 G CA -0.021 45.104 45.100 0.043 0.000 0.788 114 G HN 0.724 nan 8.290 nan 0.000 0.490 115 V N -2.289 117.653 119.914 0.048 0.000 2.914 115 V HA 1.058 5.162 4.120 -0.026 0.000 0.314 115 V C 0.165 176.290 176.094 0.052 0.000 1.084 115 V CA -0.229 62.106 62.300 0.058 0.000 0.963 115 V CB 1.568 33.427 31.823 0.060 0.000 1.025 115 V HN 2.009 nan 8.190 nan 0.000 0.432 116 G N 2.301 111.141 108.800 0.066 0.000 2.733 116 G HA2 0.647 4.591 3.960 -0.026 0.000 0.297 116 G HA3 0.647 4.591 3.960 -0.026 0.000 0.297 116 G C -1.453 173.474 174.900 0.045 0.000 1.422 116 G CA -0.943 44.189 45.100 0.052 0.000 0.942 116 G HN 0.857 nan 8.290 nan 0.000 0.510 117 L N 0.453 121.684 121.223 0.013 0.000 2.387 117 L HA 0.732 5.057 4.340 -0.026 0.000 0.266 117 L C 0.228 177.033 176.870 -0.108 0.000 1.059 117 L CA -0.749 54.047 54.840 -0.073 0.000 0.801 117 L CB 1.905 43.935 42.059 -0.048 0.000 1.223 117 L HN 0.501 nan 8.230 nan 0.000 0.456 118 S N -0.451 115.047 115.700 -0.336 0.000 2.547 118 S HA 0.806 5.261 4.470 -0.026 0.000 0.281 118 S C -0.238 174.108 174.600 -0.423 0.000 1.118 118 S CA -0.637 57.263 58.200 -0.500 0.000 0.947 118 S CB 2.096 64.861 63.200 -0.726 0.000 1.053 118 S HN 0.877 nan 8.310 nan 0.000 0.482 119 G N 0.809 109.352 108.800 -0.429 0.000 2.827 119 G HA2 0.666 4.610 3.960 -0.026 0.000 0.296 119 G HA3 0.666 4.610 3.960 -0.026 0.000 0.296 119 G C -2.017 172.772 174.900 -0.186 0.000 1.362 119 G CA -0.428 44.523 45.100 -0.249 0.000 0.809 119 G HN 0.639 nan 8.290 nan 0.000 0.522 120 H N -0.185 118.794 119.070 -0.153 0.000 2.877 120 H HA 0.372 4.912 4.556 -0.027 0.000 0.347 120 H C -2.100 173.125 175.328 -0.173 0.000 1.042 120 H CA -1.430 54.554 56.048 -0.106 0.000 1.276 120 H CB 3.050 32.821 29.762 0.015 0.000 1.681 120 H HN 0.117 nan 8.280 nan 0.000 0.521 121 P HA -0.055 nan 4.420 nan 0.000 0.218 121 P C -0.187 176.757 177.300 -0.594 0.000 1.148 121 P CA 1.333 64.096 63.100 -0.562 0.000 0.822 121 P CB 0.084 31.223 31.700 -0.936 0.000 0.784 122 F N -2.904 117.339 119.950 0.488 0.000 2.564 122 F HA 0.268 4.779 4.527 -0.026 0.000 0.329 122 F C 0.122 175.908 175.800 -0.022 0.000 1.458 122 F CA -1.262 56.856 58.000 0.196 0.000 1.117 122 F CB -0.164 38.909 39.000 0.122 0.000 1.383 122 F HN -0.213 nan 8.300 nan 0.000 0.571 123 Y N 2.191 122.466 120.300 -0.041 0.000 2.526 123 Y HA 0.070 4.605 4.550 -0.025 0.000 0.330 123 Y C 0.787 176.577 175.900 -0.182 0.000 1.156 123 Y CA -0.243 57.734 58.100 -0.205 0.000 1.419 123 Y CB 0.441 38.789 38.460 -0.187 0.000 1.250 123 Y HN 0.317 nan 8.280 nan 0.000 0.540 124 N N 6.437 124.869 118.700 -0.447 0.000 2.739 124 N HA 0.032 4.756 4.740 -0.026 0.000 0.266 124 N C -1.263 174.091 175.510 -0.260 0.000 1.168 124 N CA -0.025 52.842 53.050 -0.304 0.000 1.055 124 N CB -0.223 38.083 38.487 -0.302 0.000 1.393 124 N HN 0.608 nan 8.380 nan 0.000 0.514 125 K N 4.081 124.408 120.400 -0.121 0.000 2.483 125 K HA 0.137 4.442 4.320 -0.026 0.000 0.256 125 K C 0.253 176.790 176.600 -0.106 0.000 0.961 125 K CA -0.614 55.590 56.287 -0.138 0.000 0.873 125 K CB 1.035 33.281 32.500 -0.422 0.000 1.107 125 K HN 0.274 nan 8.250 nan 0.000 0.432 126 L N 3.857 125.071 121.223 -0.015 0.000 1.982 126 L HA 0.035 4.359 4.340 -0.026 0.000 0.206 126 L C -0.376 176.518 176.870 0.040 0.000 1.078 126 L CA 2.035 56.880 54.840 0.009 0.000 0.749 126 L CB -0.003 42.075 42.059 0.032 0.000 0.894 126 L HN 0.915 nan 8.230 nan 0.000 0.436 127 D N -3.215 117.262 120.400 0.129 0.000 2.692 127 D HA 0.203 4.827 4.640 -0.026 0.000 0.290 127 D C -1.555 174.968 176.300 0.372 0.000 1.281 127 D CA -0.645 53.469 54.000 0.191 0.000 0.804 127 D CB 0.113 40.998 40.800 0.142 0.000 1.331 127 D HN -0.034 nan 8.370 nan 0.000 0.432 128 D N -0.696 119.918 120.400 0.355 0.000 2.338 128 D HA 0.288 4.913 4.640 -0.026 0.000 0.255 128 D C 0.596 177.070 176.300 0.290 0.000 1.237 128 D CA -0.008 54.237 54.000 0.408 0.000 0.883 128 D CB 0.621 41.608 40.800 0.312 0.000 1.087 128 D HN 0.411 nan 8.370 nan 0.000 0.485 129 T N 0.003 114.749 114.554 0.320 0.000 3.186 129 T HA 0.097 4.431 4.350 -0.026 0.000 0.257 129 T C 1.195 176.028 174.700 0.221 0.000 1.029 129 T CA -0.406 61.849 62.100 0.258 0.000 0.916 129 T CB 0.223 69.282 68.868 0.319 0.000 1.041 129 T HN 0.493 nan 8.240 nan 0.000 0.562 130 E N 2.110 122.417 120.200 0.178 0.000 2.086 130 E HA -0.029 4.306 4.350 -0.026 0.000 0.190 130 E C 0.774 177.398 176.600 0.040 0.000 0.975 130 E CA 1.039 57.498 56.400 0.098 0.000 0.813 130 E CB 0.319 29.864 29.700 -0.258 0.000 0.768 130 E HN 0.583 nan 8.360 nan 0.000 0.457 131 S N 0.156 115.873 115.700 0.028 0.000 2.514 131 S HA 0.056 4.510 4.470 -0.026 0.000 0.193 131 S C -0.459 174.158 174.600 0.029 0.000 0.790 131 S CA -0.183 58.021 58.200 0.008 0.000 0.958 131 S CB -0.635 62.539 63.200 -0.042 0.000 1.696 131 S HN 0.222 nan 8.310 nan 0.000 0.514 132 S N 1.556 117.304 115.700 0.080 0.000 2.953 132 S HA -0.077 4.377 4.470 -0.026 0.000 0.348 132 S C 1.197 175.854 174.600 0.095 0.000 1.215 132 S CA 0.114 58.380 58.200 0.109 0.000 1.019 132 S CB -0.166 63.108 63.200 0.124 0.000 0.726 132 S HN 0.550 nan 8.310 nan 0.000 0.503 133 H N 2.980 122.078 119.070 0.046 0.000 2.330 133 H HA -0.214 4.327 4.556 -0.025 0.000 0.290 133 H C 1.170 176.518 175.328 0.032 0.000 1.111 133 H CA 2.261 58.329 56.048 0.034 0.000 1.226 133 H CB -0.287 29.494 29.762 0.031 0.000 1.355 133 H HN 0.918 nan 8.280 nan 0.000 0.485 134 A N -1.047 121.883 122.820 0.183 0.000 4.642 134 A HA 0.637 4.941 4.320 -0.026 0.000 0.248 134 A C -0.617 177.022 177.584 0.092 0.000 0.987 134 A CA 0.072 52.179 52.037 0.116 0.000 0.622 134 A CB -0.282 18.784 19.000 0.109 0.000 1.769 134 A HN 0.399 nan 8.150 nan 0.000 0.864 135 A N 0.057 122.920 122.820 0.071 0.000 2.492 135 A HA 0.510 4.814 4.320 -0.026 0.000 0.236 135 A C 0.754 178.376 177.584 0.064 0.000 1.078 135 A CA 1.001 53.075 52.037 0.060 0.000 0.773 135 A CB -0.692 18.335 19.000 0.045 0.000 1.023 135 A HN 1.974 nan 8.150 nan 0.000 0.504 136 T N -0.691 113.899 114.554 0.061 0.000 2.948 136 T HA 0.611 4.945 4.350 -0.026 0.000 0.285 136 T C 0.532 175.258 174.700 0.043 0.000 1.019 136 T CA -0.003 62.134 62.100 0.062 0.000 1.013 136 T CB 0.665 69.581 68.868 0.079 0.000 1.117 136 T HN 1.650 nan 8.240 nan 0.000 0.533 137 S N 1.193 116.917 115.700 0.039 0.000 2.548 137 S HA -0.084 4.371 4.470 -0.026 0.000 0.266 137 S C 0.238 174.850 174.600 0.020 0.000 1.374 137 S CA -0.354 57.861 58.200 0.026 0.000 0.997 137 S CB -0.614 62.599 63.200 0.021 0.000 0.855 137 S HN 0.949 nan 8.310 nan 0.000 0.534 138 N N -0.355 118.352 118.700 0.012 0.000 2.458 138 N HA 0.228 4.952 4.740 -0.026 0.000 0.270 138 N C 0.077 175.588 175.510 0.001 0.000 1.102 138 N CA -0.513 52.541 53.050 0.007 0.000 0.967 138 N CB 0.639 39.129 38.487 0.004 0.000 1.078 138 N HN 0.509 nan 8.380 nan 0.000 0.471 139 V N 2.989 122.902 119.914 -0.002 0.000 3.264 139 V HA -0.077 4.027 4.120 -0.026 0.000 0.343 139 V C 1.770 177.857 176.094 -0.013 0.000 1.235 139 V CA 0.563 62.858 62.300 -0.010 0.000 1.439 139 V CB -2.098 29.717 31.823 -0.014 0.000 1.119 139 V HN 0.764 nan 8.190 nan 0.000 0.423 140 S N 0.086 115.779 115.700 -0.011 0.000 2.404 140 S HA -0.122 4.333 4.470 -0.026 0.000 0.216 140 S C 0.689 175.278 174.600 -0.019 0.000 1.039 140 S CA 1.215 59.407 58.200 -0.013 0.000 1.062 140 S CB 0.114 63.308 63.200 -0.010 0.000 1.046 140 S HN 0.739 nan 8.310 nan 0.000 0.415 141 E N -0.668 119.519 120.200 -0.022 0.000 2.393 141 E HA 0.173 4.507 4.350 -0.026 0.000 0.282 141 E C -1.997 174.585 176.600 -0.030 0.000 1.096 141 E CA -0.490 55.892 56.400 -0.030 0.000 0.866 141 E CB 1.065 30.746 29.700 -0.031 0.000 1.232 141 E HN 0.245 nan 8.360 nan 0.000 0.431 142 D N 1.783 122.158 120.400 -0.041 0.000 3.514 142 D HA -0.123 4.502 4.640 -0.026 0.000 0.213 142 D C -0.223 176.063 176.300 -0.023 0.000 1.118 142 D CA 0.993 54.966 54.000 -0.045 0.000 1.071 142 D CB -0.288 40.476 40.800 -0.061 0.000 0.781 142 D HN 0.200 nan 8.370 nan 0.000 0.384 143 V N 3.992 123.895 119.914 -0.019 0.000 3.166 143 V HA 0.104 4.208 4.120 -0.026 0.000 0.332 143 V C 1.193 177.284 176.094 -0.005 0.000 1.434 143 V CA -0.291 62.004 62.300 -0.009 0.000 1.121 143 V CB 0.123 31.939 31.823 -0.013 0.000 1.062 143 V HN 0.315 nan 8.190 nan 0.000 0.489 144 R N 1.775 122.281 120.500 0.011 0.000 2.623 144 R HA 0.296 4.620 4.340 -0.026 0.000 0.271 144 R C -0.763 175.589 176.300 0.087 0.000 1.043 144 R CA 0.412 56.538 56.100 0.043 0.000 1.083 144 R CB 0.392 30.744 30.300 0.086 0.000 0.974 144 R HN 0.304 nan 8.270 nan 0.000 0.436 145 D N 0.787 121.214 120.400 0.045 0.000 2.601 145 D HA 0.065 4.690 4.640 -0.026 0.000 0.230 145 D C -0.820 175.469 176.300 -0.018 0.000 1.106 145 D CA -0.697 53.303 54.000 -0.001 0.000 0.873 145 D CB 1.432 42.185 40.800 -0.078 0.000 1.515 145 D HN 0.332 nan 8.370 nan 0.000 0.468 146 N N 1.510 120.176 118.700 -0.057 0.000 2.399 146 N HA 0.183 4.907 4.740 -0.026 0.000 0.259 146 N C -0.758 174.678 175.510 -0.124 0.000 1.160 146 N CA -0.075 52.916 53.050 -0.097 0.000 0.946 146 N CB 0.359 38.775 38.487 -0.118 0.000 1.156 146 N HN 0.276 nan 8.380 nan 0.000 0.489 147 V N 1.078 120.897 119.914 -0.159 0.000 3.001 147 V HA 0.865 4.970 4.120 -0.026 0.000 0.314 147 V C -0.023 175.943 176.094 -0.213 0.000 1.099 147 V CA -0.814 61.341 62.300 -0.241 0.000 0.989 147 V CB 1.496 33.027 31.823 -0.487 0.000 1.040 147 V HN 0.653 nan 8.190 nan 0.000 0.434 148 S N 1.366 116.959 115.700 -0.179 0.000 2.745 148 S HA 0.948 5.403 4.470 -0.026 0.000 0.306 148 S C -0.746 173.769 174.600 -0.141 0.000 1.137 148 S CA -0.422 57.678 58.200 -0.168 0.000 0.900 148 S CB 1.741 64.863 63.200 -0.129 0.000 1.176 148 S HN 2.232 nan 8.310 nan 0.000 0.520 149 V N 1.405 121.210 119.914 -0.182 0.000 2.903 149 V HA 0.368 4.473 4.120 -0.026 0.000 0.289 149 V C -2.105 173.826 176.094 -0.272 0.000 1.355 149 V CA -0.695 61.514 62.300 -0.152 0.000 0.953 149 V CB 1.998 33.799 31.823 -0.036 0.000 1.102 149 V HN 1.179 nan 8.190 nan 0.000 0.435 150 D N 5.938 126.242 120.400 -0.160 0.000 2.317 150 D HA 0.211 4.836 4.640 -0.026 0.000 0.252 150 D C -0.171 176.081 176.300 -0.081 0.000 1.174 150 D CA -0.026 53.895 54.000 -0.132 0.000 0.866 150 D CB 0.664 41.450 40.800 -0.024 0.000 1.127 150 D HN 0.573 nan 8.370 nan 0.000 0.467 151 Y N 0.792 121.015 120.300 -0.129 0.000 2.335 151 Y HA -0.020 4.513 4.550 -0.028 0.000 0.348 151 Y C 1.720 177.602 175.900 -0.030 0.000 1.280 151 Y CA -0.868 57.114 58.100 -0.197 0.000 1.504 151 Y CB 0.825 38.883 38.460 -0.670 0.000 1.366 151 Y HN 0.328 nan 8.280 nan 0.000 0.621 152 K N 1.883 122.365 120.400 0.137 0.000 2.542 152 K HA -0.149 4.155 4.320 -0.026 0.000 0.276 152 K C -0.491 176.236 176.600 0.211 0.000 0.963 152 K CA -0.073 56.273 56.287 0.099 0.000 0.975 152 K CB 0.367 32.891 32.500 0.040 0.000 0.901 152 K HN 0.689 nan 8.250 nan 0.000 0.506 153 Q N 2.571 122.464 119.800 0.154 0.000 2.314 153 Q HA 0.215 4.540 4.340 -0.026 0.000 0.259 153 Q C -1.411 174.672 176.000 0.139 0.000 0.951 153 Q CA -0.494 55.410 55.803 0.167 0.000 0.909 153 Q CB 1.432 30.245 28.738 0.125 0.000 1.236 153 Q HN 0.694 nan 8.270 nan 0.000 0.444 154 T N 3.639 118.282 114.554 0.148 0.000 2.900 154 T HA 0.462 4.796 4.350 -0.026 0.000 0.295 154 T C -1.099 173.673 174.700 0.120 0.000 1.044 154 T CA -0.755 61.426 62.100 0.134 0.000 0.995 154 T CB 1.735 70.700 68.868 0.160 0.000 1.072 154 T HN 0.582 nan 8.240 nan 0.000 0.473 155 Q N 1.832 121.696 119.800 0.106 0.000 2.275 155 Q HA 0.630 4.954 4.340 -0.026 0.000 0.258 155 Q C -1.478 174.593 176.000 0.119 0.000 0.960 155 Q CA -0.859 55.013 55.803 0.114 0.000 0.801 155 Q CB 2.299 31.005 28.738 -0.054 0.000 1.302 155 Q HN 0.663 nan 8.270 nan 0.000 0.433 156 L N -0.960 120.409 121.223 0.243 0.000 2.469 156 L HA 1.001 5.325 4.340 -0.026 0.000 0.256 156 L C -1.474 175.592 176.870 0.326 0.000 1.006 156 L CA -0.737 54.239 54.840 0.228 0.000 0.832 156 L CB 2.319 44.512 42.059 0.224 0.000 1.421 156 L HN 0.687 nan 8.230 nan 0.000 0.410 157 C N 2.490 121.941 119.300 0.252 0.000 2.891 157 C HA 0.868 5.312 4.460 -0.026 0.000 0.342 157 C C -1.281 173.837 174.990 0.214 0.000 1.126 157 C CA -0.365 58.826 59.018 0.289 0.000 1.322 157 C CB 0.761 28.732 27.740 0.385 0.000 1.763 157 C HN 0.876 nan 8.230 nan 0.000 0.491 158 I N 5.573 126.281 120.570 0.230 0.000 2.656 158 I HA 0.451 4.606 4.170 -0.026 0.000 0.292 158 I C -0.962 175.290 176.117 0.224 0.000 1.144 158 I CA -0.557 60.862 61.300 0.198 0.000 1.038 158 I CB 1.845 39.899 38.000 0.091 0.000 1.244 158 I HN 0.467 nan 8.210 nan 0.000 0.420 159 L N 4.295 125.679 121.223 0.269 0.000 2.346 159 L HA 0.922 5.246 4.340 -0.026 0.000 0.274 159 L C 0.161 176.871 176.870 -0.267 0.000 1.007 159 L CA -0.331 54.625 54.840 0.193 0.000 0.818 159 L CB 2.071 44.380 42.059 0.418 0.000 1.284 159 L HN 0.865 nan 8.230 nan 0.000 0.424 160 G N 0.080 108.641 108.800 -0.399 0.000 2.488 160 G HA2 0.313 4.257 3.960 -0.026 0.000 0.301 160 G HA3 0.313 4.257 3.960 -0.026 0.000 0.301 160 G C -0.761 173.985 174.900 -0.257 0.000 1.339 160 G CA -0.158 44.326 45.100 -1.026 0.000 0.803 160 G HN 0.709 nan 8.290 nan 0.000 0.482 161 C N -0.747 118.502 119.300 -0.085 0.000 2.548 161 C HA 0.842 5.287 4.460 -0.026 0.000 0.297 161 C C 0.692 175.825 174.990 0.237 0.000 1.422 161 C CA -0.003 59.167 59.018 0.253 0.000 1.785 161 C CB -1.477 26.465 27.740 0.337 0.000 2.593 161 C HN 1.625 nan 8.230 nan 0.000 0.545 162 A N 1.177 123.970 122.820 -0.044 0.000 2.594 162 A HA 0.925 5.230 4.320 -0.026 0.000 0.295 162 A C -3.034 173.949 177.584 -1.002 0.000 1.071 162 A CA -1.158 50.602 52.037 -0.462 0.000 0.685 162 A CB 1.028 19.923 19.000 -0.174 0.000 1.285 162 A HN 0.213 nan 8.150 nan 0.000 0.405 163 P HA 0.342 nan 4.420 nan 0.000 0.269 163 P C 0.101 177.108 177.300 -0.488 0.000 1.209 163 P CA 0.416 62.859 63.100 -1.096 0.000 0.776 163 P CB 0.868 31.979 31.700 -0.982 0.000 0.876 164 A N 3.250 125.882 122.820 -0.314 0.000 2.313 164 A HA 0.441 4.745 4.320 -0.026 0.000 0.261 164 A C 0.111 177.562 177.584 -0.221 0.000 1.090 164 A CA -0.251 51.647 52.037 -0.232 0.000 0.807 164 A CB -0.237 18.649 19.000 -0.189 0.000 1.055 164 A HN 0.478 nan 8.150 nan 0.000 0.492 165 I N -0.007 120.437 120.570 -0.210 0.000 2.493 165 I HA 0.567 4.721 4.170 -0.026 0.000 0.298 165 I C 0.776 176.760 176.117 -0.222 0.000 0.998 165 I CA 0.405 61.592 61.300 -0.187 0.000 1.137 165 I CB 2.057 39.970 38.000 -0.146 0.000 1.310 165 I HN 0.714 nan 8.210 nan 0.000 0.445 166 G N 3.864 112.550 108.800 -0.190 0.000 2.473 166 G HA2 0.725 4.669 3.960 -0.026 0.000 0.321 166 G HA3 0.725 4.669 3.960 -0.026 0.000 0.321 166 G C -1.381 173.467 174.900 -0.086 0.000 1.200 166 G CA -0.445 44.550 45.100 -0.175 0.000 0.963 166 G HN 0.620 nan 8.290 nan 0.000 0.483 167 E N -0.382 119.798 120.200 -0.035 0.000 2.277 167 E HA 0.692 5.026 4.350 -0.026 0.000 0.266 167 E C -1.240 175.399 176.600 0.065 0.000 0.901 167 E CA -0.975 55.396 56.400 -0.048 0.000 0.782 167 E CB 2.335 31.979 29.700 -0.094 0.000 1.228 167 E HN 0.771 nan 8.360 nan 0.000 0.424 168 H N 0.231 119.171 119.070 -0.217 0.000 3.043 168 H HA 0.174 4.714 4.556 -0.026 0.000 0.317 168 H C -2.014 173.099 175.328 -0.359 0.000 1.321 168 H CA -1.098 54.841 56.048 -0.180 0.000 1.243 168 H CB -0.003 29.736 29.762 -0.038 0.000 1.924 168 H HN 0.612 nan 8.280 nan 0.000 0.527 169 W N 1.879 123.184 121.300 0.008 0.000 2.272 169 W HA 0.665 5.309 4.660 -0.027 0.000 0.318 169 W C 0.134 176.613 176.519 -0.066 0.000 1.255 169 W CA 0.299 57.588 57.345 -0.093 0.000 1.200 169 W CB 1.394 30.820 29.460 -0.057 0.000 1.170 169 W HN 0.816 nan 8.180 nan 0.000 0.549 170 A N 2.599 125.434 122.820 0.025 0.000 2.485 170 A HA 0.579 4.884 4.320 -0.026 0.000 0.292 170 A C -0.840 176.781 177.584 0.062 0.000 1.147 170 A CA -1.216 50.851 52.037 0.050 0.000 0.750 170 A CB 1.257 20.252 19.000 -0.009 0.000 1.331 170 A HN 0.555 nan 8.150 nan 0.000 0.419 171 K N 1.148 121.577 120.400 0.049 0.000 2.361 171 K HA 0.241 4.546 4.320 -0.026 0.000 0.283 171 K C 0.664 177.279 176.600 0.025 0.000 1.078 171 K CA 0.395 56.703 56.287 0.036 0.000 1.041 171 K CB -0.333 32.184 32.500 0.028 0.000 0.932 171 K HN 0.861 nan 8.250 nan 0.000 0.462 172 G N 3.184 112.002 108.800 0.029 0.000 2.559 172 G HA2 -0.040 3.905 3.960 -0.026 0.000 0.235 172 G HA3 -0.040 3.905 3.960 -0.026 0.000 0.235 172 G C -0.397 174.510 174.900 0.011 0.000 1.266 172 G CA -0.466 44.645 45.100 0.019 0.000 0.847 172 G HN 0.653 nan 8.290 nan 0.000 0.583 173 T N 1.041 115.597 114.554 0.004 0.000 2.870 173 T HA 0.424 4.758 4.350 -0.026 0.000 0.300 173 T C 0.800 175.502 174.700 0.003 0.000 0.989 173 T CA 0.277 62.378 62.100 0.002 0.000 1.139 173 T CB 1.204 70.070 68.868 -0.002 0.000 0.920 173 T HN 0.840 nan 8.240 nan 0.000 0.537 174 A N 4.127 126.948 122.820 0.003 0.000 2.476 174 A HA 0.432 4.736 4.320 -0.026 0.000 0.275 174 A C 0.982 178.567 177.584 0.001 0.000 1.133 174 A CA -0.787 51.252 52.037 0.003 0.000 0.797 174 A CB -0.379 18.622 19.000 0.002 0.000 1.081 174 A HN 0.941 nan 8.150 nan 0.000 0.510 175 S N 2.706 118.407 115.700 0.002 0.000 2.558 175 S HA 0.052 4.506 4.470 -0.026 0.000 0.288 175 S C 1.034 175.634 174.600 -0.000 0.000 1.318 175 S CA 0.246 58.446 58.200 0.001 0.000 1.056 175 S CB 0.644 63.845 63.200 0.001 0.000 0.853 175 S HN 0.797 nan 8.310 nan 0.000 0.505 176 K N 2.359 122.758 120.400 -0.001 0.000 2.025 176 K HA -0.132 4.172 4.320 -0.026 0.000 0.207 176 K C 2.304 178.904 176.600 -0.001 0.000 1.049 176 K CA 1.426 57.713 56.287 -0.001 0.000 0.933 176 K CB -0.915 31.584 32.500 -0.002 0.000 0.714 176 K HN 0.728 nan 8.250 nan 0.000 0.438 177 S N 0.894 116.593 115.700 -0.001 0.000 2.368 177 S HA -0.170 4.285 4.470 -0.026 0.000 0.226 177 S C 1.413 176.012 174.600 -0.001 0.000 1.044 177 S CA 0.804 59.004 58.200 -0.001 0.000 1.062 177 S CB -0.316 62.884 63.200 -0.000 0.000 0.931 177 S HN 0.197 nan 8.310 nan 0.000 0.440 178 R N 2.734 123.234 120.500 -0.000 0.000 2.402 178 R HA 0.444 4.769 4.340 -0.026 0.000 0.290 178 R C -2.864 173.436 176.300 -0.000 0.000 1.321 178 R CA -2.419 53.681 56.100 -0.000 0.000 1.283 178 R CB 0.858 31.158 30.300 0.000 0.000 1.111 178 R HN 0.411 nan 8.270 nan 0.000 0.578 179 P HA 0.021 nan 4.420 nan 0.000 0.271 179 P C -0.596 176.703 177.300 -0.001 0.000 1.244 179 P CA -0.550 62.549 63.100 -0.001 0.000 0.793 179 P CB 1.068 32.768 31.700 -0.001 0.000 0.984 180 L N 1.384 122.607 121.223 -0.001 0.000 2.316 180 L HA 0.249 4.574 4.340 -0.026 0.000 0.280 180 L C 0.107 176.975 176.870 -0.003 0.000 1.006 180 L CA -0.240 54.599 54.840 -0.002 0.000 0.836 180 L CB 0.701 42.759 42.059 -0.001 0.000 1.221 180 L HN 0.397 nan 8.230 nan 0.000 0.418 181 S N 2.582 118.280 115.700 -0.003 0.000 2.568 181 S HA 0.221 4.676 4.470 -0.026 0.000 0.282 181 S C 0.071 174.668 174.600 -0.005 0.000 1.338 181 S CA -0.522 57.675 58.200 -0.004 0.000 1.045 181 S CB 0.588 63.785 63.200 -0.005 0.000 0.873 181 S HN 0.648 nan 8.310 nan 0.000 0.516 182 Q N 0.856 120.653 119.800 -0.006 0.000 2.300 182 Q HA 0.432 4.756 4.340 -0.026 0.000 0.280 182 Q C 1.181 177.176 176.000 -0.008 0.000 1.033 182 Q CA 1.478 57.277 55.803 -0.006 0.000 0.903 182 Q CB 0.061 28.794 28.738 -0.007 0.000 1.195 182 Q HN 1.230 nan 8.270 nan 0.000 0.386 183 G N 3.252 112.046 108.800 -0.009 0.000 2.278 183 G HA2 -0.192 3.752 3.960 -0.026 0.000 0.210 183 G HA3 -0.192 3.752 3.960 -0.026 0.000 0.210 183 G C -0.354 174.538 174.900 -0.012 0.000 1.000 183 G CA -0.097 44.996 45.100 -0.011 0.000 0.635 183 G HN 0.630 nan 8.290 nan 0.000 0.495 184 D N 0.179 120.573 120.400 -0.010 0.000 2.313 184 D HA 0.469 5.093 4.640 -0.026 0.000 0.247 184 D C 0.769 177.063 176.300 -0.011 0.000 1.094 184 D CA -0.001 53.993 54.000 -0.010 0.000 0.925 184 D CB 1.276 42.072 40.800 -0.008 0.000 1.188 184 D HN 0.403 nan 8.370 nan 0.000 0.430 185 C N 4.059 123.351 119.300 -0.013 0.000 2.627 185 C HA 0.312 4.756 4.460 -0.026 0.000 0.404 185 C C -1.732 173.252 174.990 -0.011 0.000 1.340 185 C CA -1.288 57.721 59.018 -0.015 0.000 1.758 185 C CB -0.961 26.767 27.740 -0.021 0.000 2.501 185 C HN 0.454 nan 8.230 nan 0.000 0.588 186 P HA 0.362 nan 4.420 nan 0.000 0.274 186 P C -2.779 174.522 177.300 0.002 0.000 1.260 186 P CA -0.901 62.199 63.100 -0.000 0.000 0.793 186 P CB -0.095 31.608 31.700 0.005 0.000 1.048 187 P HA 0.260 nan 4.420 nan 0.000 0.292 187 P C -0.701 176.627 177.300 0.047 0.000 1.283 187 P CA -0.392 62.720 63.100 0.020 0.000 0.835 187 P CB 0.748 32.461 31.700 0.021 0.000 1.017 188 L N 2.108 123.371 121.223 0.066 0.000 2.371 188 L HA 0.428 4.752 4.340 -0.026 0.000 0.272 188 L C 0.846 177.867 176.870 0.251 0.000 1.124 188 L CA 0.127 55.061 54.840 0.157 0.000 0.816 188 L CB 0.019 42.152 42.059 0.122 0.000 1.129 188 L HN 0.582 nan 8.230 nan 0.000 0.448 189 E N 1.864 122.197 120.200 0.221 0.000 2.266 189 E HA 0.352 4.687 4.350 -0.026 0.000 0.268 189 E C -1.489 175.020 176.600 -0.152 0.000 0.879 189 E CA -0.946 55.509 56.400 0.092 0.000 0.762 189 E CB 2.510 32.206 29.700 -0.007 0.000 1.199 189 E HN 0.365 nan 8.360 nan 0.000 0.422 190 L N 4.154 125.117 121.223 -0.434 0.000 2.278 190 L HA 0.339 4.664 4.340 -0.026 0.000 0.287 190 L C -0.880 175.668 176.870 -0.537 0.000 1.072 190 L CA 0.259 54.568 54.840 -0.885 0.000 0.819 190 L CB 0.320 41.801 42.059 -0.964 0.000 1.176 190 L HN 0.398 nan 8.230 nan 0.000 0.435 191 K N 4.211 124.252 120.400 -0.599 0.000 2.221 191 K HA 0.405 4.710 4.320 -0.026 0.000 0.258 191 K C -0.772 175.639 176.600 -0.315 0.000 0.944 191 K CA -0.917 55.116 56.287 -0.424 0.000 0.823 191 K CB 1.313 33.545 32.500 -0.446 0.000 1.113 191 K HN 0.556 nan 8.250 nan 0.000 0.431 192 N N 1.190 119.779 118.700 -0.186 0.000 2.473 192 N HA 0.305 5.030 4.740 -0.026 0.000 0.291 192 N C -0.671 174.796 175.510 -0.072 0.000 1.083 192 N CA 0.114 53.091 53.050 -0.121 0.000 0.951 192 N CB 1.880 40.304 38.487 -0.106 0.000 1.164 192 N HN 0.578 nan 8.380 nan 0.000 0.480 193 T N -0.756 113.765 114.554 -0.054 0.000 2.886 193 T HA 0.268 4.603 4.350 -0.026 0.000 0.330 193 T C -1.240 173.413 174.700 -0.079 0.000 1.488 193 T CA -0.625 61.452 62.100 -0.038 0.000 1.054 193 T CB 0.574 69.455 68.868 0.021 0.000 1.348 193 T HN 0.023 nan 8.240 nan 0.000 0.489 194 V N 4.887 124.755 119.914 -0.076 0.000 2.479 194 V HA 0.262 4.367 4.120 -0.026 0.000 0.281 194 V C 0.619 176.637 176.094 -0.125 0.000 1.031 194 V CA -0.237 62.003 62.300 -0.099 0.000 1.038 194 V CB 0.300 32.083 31.823 -0.066 0.000 0.981 194 V HN 0.720 nan 8.190 nan 0.000 0.478 195 L N 6.517 127.634 121.223 -0.177 0.000 2.456 195 L HA 0.227 4.551 4.340 -0.026 0.000 0.277 195 L C 0.652 177.479 176.870 -0.072 0.000 1.124 195 L CA 0.392 55.084 54.840 -0.247 0.000 0.880 195 L CB -0.223 41.571 42.059 -0.441 0.000 1.192 195 L HN 0.699 nan 8.230 nan 0.000 0.463 196 E N 1.534 121.687 120.200 -0.080 0.000 2.239 196 E HA 0.246 4.580 4.350 -0.026 0.000 0.261 196 E C -0.949 175.672 176.600 0.035 0.000 1.016 196 E CA -0.952 55.429 56.400 -0.032 0.000 0.882 196 E CB 1.204 30.782 29.700 -0.204 0.000 1.190 196 E HN 0.434 nan 8.360 nan 0.000 0.415 197 D N -0.661 119.785 120.400 0.077 0.000 2.343 197 D HA 0.331 4.955 4.640 -0.026 0.000 0.255 197 D C 0.575 176.913 176.300 0.063 0.000 1.187 197 D CA 0.910 54.965 54.000 0.091 0.000 0.875 197 D CB 0.356 41.218 40.800 0.105 0.000 1.136 197 D HN 0.571 nan 8.370 nan 0.000 0.469 198 G N 3.324 112.188 108.800 0.106 0.000 2.211 198 G HA2 -0.195 3.750 3.960 -0.026 0.000 0.201 198 G HA3 -0.195 3.750 3.960 -0.026 0.000 0.201 198 G C -0.030 174.951 174.900 0.134 0.000 0.997 198 G CA -0.238 44.926 45.100 0.108 0.000 0.652 198 G HN 0.595 nan 8.290 nan 0.000 0.500 199 D N 1.351 121.837 120.400 0.144 0.000 2.357 199 D HA 0.466 5.090 4.640 -0.026 0.000 0.242 199 D C 1.110 177.593 176.300 0.305 0.000 1.153 199 D CA 0.108 54.194 54.000 0.143 0.000 0.918 199 D CB 0.564 41.383 40.800 0.031 0.000 1.181 199 D HN 0.025 nan 8.370 nan 0.000 0.435 200 M N 0.925 120.681 119.600 0.259 0.000 2.255 200 M HA 0.192 4.656 4.480 -0.026 0.000 0.336 200 M C 0.214 176.738 176.300 0.373 0.000 1.135 200 M CA -0.773 54.695 55.300 0.279 0.000 1.145 200 M CB 1.047 33.762 32.600 0.191 0.000 1.473 200 M HN 0.147 nan 8.290 nan 0.000 0.462 201 V N -0.986 119.078 119.914 0.249 0.000 3.109 201 V HA 0.441 4.546 4.120 -0.026 0.000 0.317 201 V C -0.016 176.197 176.094 0.198 0.000 1.074 201 V CA -1.201 61.237 62.300 0.232 0.000 1.033 201 V CB 1.036 32.850 31.823 -0.014 0.000 1.111 201 V HN 0.809 nan 8.190 nan 0.000 0.458 202 D N 1.669 122.208 120.400 0.231 0.000 2.520 202 D HA 0.063 4.687 4.640 -0.026 0.000 0.243 202 D C 1.212 177.526 176.300 0.023 0.000 1.160 202 D CA 1.052 55.140 54.000 0.146 0.000 0.877 202 D CB 1.098 41.953 40.800 0.092 0.000 1.150 202 D HN 0.984 nan 8.370 nan 0.000 0.494 203 T N 0.642 115.124 114.554 -0.120 0.000 3.054 203 T HA 0.425 4.759 4.350 -0.026 0.000 0.255 203 T C 1.284 175.844 174.700 -0.232 0.000 1.035 203 T CA 0.164 62.028 62.100 -0.394 0.000 0.941 203 T CB 0.393 68.464 68.868 -1.328 0.000 1.026 203 T HN 0.598 nan 8.240 nan 0.000 0.533 204 G N 0.668 109.415 108.800 -0.089 0.000 2.367 204 G HA2 -0.157 3.787 3.960 -0.026 0.000 0.181 204 G HA3 -0.157 3.787 3.960 -0.026 0.000 0.181 204 G C 0.150 174.934 174.900 -0.194 0.000 1.000 204 G CA -0.320 44.691 45.100 -0.148 0.000 0.693 204 G HN 0.490 nan 8.290 nan 0.000 0.480 205 Y N 1.593 121.928 120.300 0.058 0.000 2.681 205 Y HA 0.491 5.027 4.550 -0.023 0.000 0.267 205 Y C 1.488 177.550 175.900 0.270 0.000 1.166 205 Y CA 0.364 58.572 58.100 0.180 0.000 1.209 205 Y CB 0.782 39.367 38.460 0.209 0.000 1.161 205 Y HN 1.006 nan 8.280 nan 0.000 0.534 206 G N 0.938 109.889 108.800 0.253 0.000 2.758 206 G HA2 0.052 3.996 3.960 -0.026 0.000 0.686 206 G HA3 0.052 3.996 3.960 -0.026 0.000 0.686 206 G C -0.527 174.526 174.900 0.255 0.000 1.389 206 G CA -0.631 44.584 45.100 0.193 0.000 0.845 206 G HN 0.616 nan 8.290 nan 0.000 0.572 207 A N 1.104 124.060 122.820 0.227 0.000 2.444 207 A HA 0.806 5.110 4.320 -0.026 0.000 0.332 207 A C 0.474 178.215 177.584 0.261 0.000 1.430 207 A CA 0.825 53.022 52.037 0.266 0.000 0.975 207 A CB -0.437 18.741 19.000 0.297 0.000 1.147 207 A HN 1.984 nan 8.150 nan 0.000 0.524 208 M N 0.016 119.651 119.600 0.058 0.000 2.755 208 M HA 0.589 5.053 4.480 -0.026 0.000 0.273 208 M C -1.495 174.668 176.300 -0.229 0.000 1.278 208 M CA -0.854 54.394 55.300 -0.085 0.000 0.819 208 M CB 1.600 34.012 32.600 -0.313 0.000 1.694 208 M HN 0.208 nan 8.290 nan 0.000 0.460 209 D N 0.807 121.151 120.400 -0.095 0.000 2.500 209 D HA 0.341 4.965 4.640 -0.026 0.000 0.219 209 D C -0.215 176.025 176.300 -0.100 0.000 1.137 209 D CA -0.335 53.642 54.000 -0.037 0.000 0.946 209 D CB -0.073 40.795 40.800 0.113 0.000 1.022 209 D HN 0.566 nan 8.370 nan 0.000 0.518 210 F N 1.176 121.158 119.950 0.053 0.000 2.494 210 F HA -0.136 4.374 4.527 -0.027 0.000 0.298 210 F C 2.598 178.410 175.800 0.020 0.000 1.106 210 F CA 0.844 58.862 58.000 0.030 0.000 1.452 210 F CB -0.111 38.893 39.000 0.006 0.000 1.085 210 F HN 0.349 nan 8.300 nan 0.000 0.569 211 S N -1.469 114.345 115.700 0.190 0.000 2.458 211 S HA -0.085 4.369 4.470 -0.026 0.000 0.223 211 S C 1.849 176.497 174.600 0.079 0.000 1.019 211 S CA 0.960 59.234 58.200 0.125 0.000 0.937 211 S CB -0.786 62.476 63.200 0.102 0.000 0.788 211 S HN 0.404 nan 8.310 nan 0.000 0.511 212 T N -1.695 112.897 114.554 0.065 0.000 2.990 212 T HA 0.358 4.692 4.350 -0.026 0.000 0.250 212 T C 1.228 175.946 174.700 0.030 0.000 1.041 212 T CA -0.120 62.006 62.100 0.044 0.000 1.010 212 T CB -0.127 68.767 68.868 0.044 0.000 1.003 212 T HN 0.207 nan 8.240 nan 0.000 0.499 213 L N 0.569 121.803 121.223 0.019 0.000 2.585 213 L HA 0.485 4.810 4.340 -0.026 0.000 0.226 213 L C 0.452 177.330 176.870 0.012 0.000 1.113 213 L CA 0.682 55.522 54.840 -0.001 0.000 0.876 213 L CB -0.002 42.030 42.059 -0.046 0.000 1.072 213 L HN 0.327 nan 8.230 nan 0.000 0.468 214 Q N -0.815 119.012 119.800 0.045 0.000 2.397 214 Q HA 0.138 4.463 4.340 -0.026 0.000 0.260 214 Q C -0.158 175.860 176.000 0.030 0.000 1.002 214 Q CA -0.289 55.541 55.803 0.045 0.000 0.716 214 Q CB 1.450 30.249 28.738 0.101 0.000 1.258 214 Q HN -0.021 nan 8.270 nan 0.000 0.477 215 D N 0.377 120.782 120.400 0.007 0.000 2.219 215 D HA -0.118 4.507 4.640 -0.026 0.000 0.205 215 D C 1.345 177.640 176.300 -0.009 0.000 0.970 215 D CA 1.382 55.383 54.000 0.001 0.000 0.851 215 D CB 0.394 41.189 40.800 -0.007 0.000 0.943 215 D HN 0.435 nan 8.370 nan 0.000 0.488 216 T N 0.246 114.785 114.554 -0.026 0.000 2.746 216 T HA -0.149 4.185 4.350 -0.026 0.000 0.267 216 T C 0.933 175.605 174.700 -0.046 0.000 1.039 216 T CA 1.267 63.336 62.100 -0.051 0.000 1.142 216 T CB -0.048 68.769 68.868 -0.086 0.000 0.866 216 T HN 0.208 nan 8.240 nan 0.000 0.444 217 K N -1.418 118.962 120.400 -0.032 0.000 3.379 217 K HA -0.137 4.168 4.320 -0.026 0.000 0.300 217 K C -0.263 176.294 176.600 -0.071 0.000 1.302 217 K CA 0.451 56.741 56.287 0.004 0.000 0.877 217 K CB -2.198 30.336 32.500 0.056 0.000 1.343 217 K HN 0.431 nan 8.250 nan 0.000 0.488 218 C N -0.025 119.125 119.300 -0.250 0.000 3.680 218 C HA 0.127 4.571 4.460 -0.026 0.000 0.301 218 C C 1.127 175.773 174.990 -0.573 0.000 2.566 218 C CA -0.711 57.939 59.018 -0.613 0.000 1.614 218 C CB 0.139 27.612 27.740 -0.444 0.000 3.388 218 C HN 0.312 nan 8.230 nan 0.000 0.384 219 E N 1.209 121.158 120.200 -0.418 0.000 2.452 219 E HA 0.163 4.497 4.350 -0.026 0.000 0.197 219 E C 0.626 176.879 176.600 -0.578 0.000 1.022 219 E CA 0.741 56.857 56.400 -0.474 0.000 0.890 219 E CB 0.822 30.399 29.700 -0.206 0.000 0.918 219 E HN 0.648 nan 8.360 nan 0.000 0.496 220 V N -2.716 116.919 119.914 -0.466 0.000 3.188 220 V HA 0.517 4.621 4.120 -0.026 0.000 0.305 220 V C -3.009 172.987 176.094 -0.164 0.000 1.232 220 V CA -3.076 58.932 62.300 -0.488 0.000 1.043 220 V CB 1.670 32.955 31.823 -0.896 0.000 1.068 220 V HN -0.292 nan 8.190 nan 0.000 0.439 221 P HA 0.110 nan 4.420 nan 0.000 0.266 221 P C 0.871 178.173 177.300 0.002 0.000 1.186 221 P CA -0.006 63.107 63.100 0.021 0.000 0.767 221 P CB 0.352 32.051 31.700 -0.002 0.000 0.820 222 L N 2.957 124.164 121.223 -0.027 0.000 2.085 222 L HA -0.258 4.067 4.340 -0.026 0.000 0.218 222 L C 1.731 178.623 176.870 0.035 0.000 1.080 222 L CA 2.247 57.065 54.840 -0.036 0.000 0.776 222 L CB -1.352 40.631 42.059 -0.127 0.000 0.891 222 L HN 0.515 nan 8.230 nan 0.000 0.437 223 D N -1.451 118.952 120.400 0.005 0.000 2.347 223 D HA -0.125 4.500 4.640 -0.026 0.000 0.215 223 D C 1.640 177.984 176.300 0.073 0.000 0.976 223 D CA 1.189 55.254 54.000 0.107 0.000 0.884 223 D CB -0.340 40.566 40.800 0.177 0.000 0.915 223 D HN 0.615 nan 8.370 nan 0.000 0.526 224 I N -3.093 117.457 120.570 -0.032 0.000 4.240 224 I HA 0.274 4.428 4.170 -0.026 0.000 0.331 224 I C 1.954 177.956 176.117 -0.193 0.000 1.381 224 I CA -0.662 60.564 61.300 -0.123 0.000 1.136 224 I CB 0.101 37.909 38.000 -0.320 0.000 1.137 224 I HN 0.003 nan 8.210 nan 0.000 0.411 225 C N 1.709 120.932 119.300 -0.129 0.000 2.396 225 C HA -0.138 4.307 4.460 -0.026 0.000 0.277 225 C C 1.981 176.995 174.990 0.039 0.000 1.231 225 C CA 1.487 60.458 59.018 -0.078 0.000 1.775 225 C CB -0.735 27.038 27.740 0.055 0.000 2.036 225 C HN 0.655 nan 8.230 nan 0.000 0.484 226 Q N 0.866 120.710 119.800 0.074 0.000 2.155 226 Q HA 0.400 4.724 4.340 -0.026 0.000 0.273 226 Q C -0.081 175.988 176.000 0.115 0.000 0.857 226 Q CA 0.116 55.981 55.803 0.103 0.000 1.116 226 Q CB 1.049 29.835 28.738 0.080 0.000 1.209 226 Q HN 0.718 nan 8.270 nan 0.000 0.460 227 S N -0.698 115.090 115.700 0.147 0.000 2.851 227 S HA 0.657 5.111 4.470 -0.026 0.000 0.317 227 S C -0.294 174.425 174.600 0.199 0.000 1.144 227 S CA -0.588 57.696 58.200 0.139 0.000 0.862 227 S CB 1.562 64.833 63.200 0.119 0.000 1.259 227 S HN 0.160 nan 8.310 nan 0.000 0.564 228 I N 0.956 121.598 120.570 0.120 0.000 2.465 228 I HA 0.382 4.537 4.170 -0.026 0.000 0.291 228 I C -1.093 175.083 176.117 0.099 0.000 1.014 228 I CA -0.429 60.902 61.300 0.052 0.000 1.093 228 I CB 1.429 39.314 38.000 -0.191 0.000 1.267 228 I HN 0.483 nan 8.210 nan 0.000 0.431 229 C N 6.019 125.436 119.300 0.196 0.000 2.273 229 C HA 0.433 4.877 4.460 -0.026 0.000 0.328 229 C C 0.332 175.436 174.990 0.190 0.000 1.275 229 C CA -0.811 58.353 59.018 0.243 0.000 1.704 229 C CB 0.175 28.141 27.740 0.377 0.000 2.326 229 C HN 0.676 nan 8.230 nan 0.000 0.517 230 K N 1.664 122.198 120.400 0.222 0.000 2.166 230 K HA 0.575 4.879 4.320 -0.026 0.000 0.245 230 K C -1.312 175.523 176.600 0.391 0.000 0.967 230 K CA -0.553 55.853 56.287 0.197 0.000 0.863 230 K CB 1.817 34.313 32.500 -0.007 0.000 1.107 230 K HN 0.646 nan 8.250 nan 0.000 0.436 231 Y N 1.467 121.860 120.300 0.155 0.000 2.421 231 Y HA 0.297 4.831 4.550 -0.027 0.000 0.339 231 Y C -2.694 173.232 175.900 0.044 0.000 0.996 231 Y CA -2.658 55.554 58.100 0.187 0.000 1.046 231 Y CB 1.713 40.287 38.460 0.191 0.000 1.226 231 Y HN 0.403 nan 8.280 nan 0.000 0.445 232 P HA -0.076 nan 4.420 nan 0.000 0.260 232 P C -0.647 176.201 177.300 -0.754 0.000 1.172 232 P CA 0.648 63.294 63.100 -0.756 0.000 0.760 232 P CB 0.427 31.369 31.700 -1.264 0.000 0.773 233 D N 3.041 123.189 120.400 -0.419 0.000 2.545 233 D HA -0.001 4.624 4.640 -0.026 0.000 0.227 233 D C 0.518 176.715 176.300 -0.172 0.000 1.150 233 D CA 0.121 53.987 54.000 -0.222 0.000 1.046 233 D CB -0.312 40.413 40.800 -0.124 0.000 1.098 233 D HN 0.340 nan 8.370 nan 0.000 0.502 234 Y N 1.078 121.314 120.300 -0.107 0.000 2.352 234 Y HA -0.097 4.438 4.550 -0.025 0.000 0.292 234 Y C 2.184 178.062 175.900 -0.036 0.000 1.136 234 Y CA 0.503 58.557 58.100 -0.077 0.000 1.227 234 Y CB 0.086 38.501 38.460 -0.076 0.000 0.991 234 Y HN 0.316 nan 8.280 nan 0.000 0.545 235 L N -0.400 120.909 121.223 0.144 0.000 2.044 235 L HA -0.220 4.104 4.340 -0.026 0.000 0.205 235 L C 2.612 179.509 176.870 0.046 0.000 1.075 235 L CA 1.581 56.474 54.840 0.088 0.000 0.747 235 L CB -0.561 41.544 42.059 0.078 0.000 0.903 235 L HN 0.199 nan 8.230 nan 0.000 0.435 236 Q N 0.065 119.876 119.800 0.018 0.000 2.234 236 Q HA -0.220 4.104 4.340 -0.026 0.000 0.206 236 Q C 2.050 178.048 176.000 -0.003 0.000 0.980 236 Q CA 1.829 57.630 55.803 -0.004 0.000 0.869 236 Q CB -0.175 28.544 28.738 -0.032 0.000 0.912 236 Q HN 0.428 nan 8.270 nan 0.000 0.436 237 M N -0.781 118.816 119.600 -0.005 0.000 2.334 237 M HA -0.001 4.464 4.480 -0.026 0.000 0.266 237 M C 1.958 178.272 176.300 0.023 0.000 1.082 237 M CA 0.948 56.242 55.300 -0.008 0.000 1.141 237 M CB 0.217 32.792 32.600 -0.043 0.000 1.380 237 M HN 0.214 nan 8.290 nan 0.000 0.440 238 S N 0.557 116.281 115.700 0.040 0.000 2.402 238 S HA -0.042 4.412 4.470 -0.026 0.000 0.229 238 S C 1.913 176.529 174.600 0.027 0.000 1.021 238 S CA 1.296 59.519 58.200 0.038 0.000 0.974 238 S CB -0.134 63.090 63.200 0.040 0.000 0.800 238 S HN 0.547 nan 8.310 nan 0.000 0.484 239 A N 1.070 123.905 122.820 0.025 0.000 1.975 239 A HA 0.093 4.397 4.320 -0.026 0.000 0.215 239 A C 0.800 178.399 177.584 0.025 0.000 1.170 239 A CA 0.194 52.244 52.037 0.021 0.000 0.656 239 A CB -0.545 18.466 19.000 0.018 0.000 0.821 239 A HN 0.452 nan 8.150 nan 0.000 0.449 240 D N 0.612 121.031 120.400 0.032 0.000 2.877 240 D HA -0.059 4.565 4.640 -0.026 0.000 0.220 240 D C -0.782 175.556 176.300 0.063 0.000 1.089 240 D CA 0.026 54.056 54.000 0.051 0.000 0.811 240 D CB 0.850 41.690 40.800 0.065 0.000 1.162 240 D HN 0.201 nan 8.370 nan 0.000 0.513 241 P HA -0.194 nan 4.420 nan 0.000 0.214 241 P C 0.949 178.270 177.300 0.034 0.000 1.162 241 P CA 1.422 64.503 63.100 -0.033 0.000 0.874 241 P CB -0.078 31.494 31.700 -0.213 0.000 0.784 242 Y N 0.004 120.417 120.300 0.189 0.000 2.286 242 Y HA 0.189 4.723 4.550 -0.026 0.000 0.293 242 Y C 1.895 177.963 175.900 0.279 0.000 1.124 242 Y CA 1.177 59.426 58.100 0.248 0.000 1.178 242 Y CB -0.787 37.777 38.460 0.173 0.000 1.010 242 Y HN 0.092 nan 8.280 nan 0.000 0.536 243 G N 0.382 109.381 108.800 0.333 0.000 2.204 243 G HA2 -0.232 3.712 3.960 -0.026 0.000 0.244 243 G HA3 -0.232 3.712 3.960 -0.026 0.000 0.244 243 G C 0.138 175.190 174.900 0.255 0.000 1.062 243 G CA 0.399 45.650 45.100 0.251 0.000 0.798 243 G HN 0.359 nan 8.290 nan 0.000 0.496 244 D N -0.325 120.203 120.400 0.214 0.000 2.389 244 D HA 0.158 4.782 4.640 -0.026 0.000 0.206 244 D C 2.285 178.567 176.300 -0.030 0.000 1.055 244 D CA 0.909 55.015 54.000 0.176 0.000 0.856 244 D CB 0.254 41.195 40.800 0.236 0.000 0.957 244 D HN 0.361 nan 8.370 nan 0.000 0.509 245 S N 0.368 116.045 115.700 -0.039 0.000 2.362 245 S HA 0.011 4.465 4.470 -0.026 0.000 0.221 245 S C 1.092 175.578 174.600 -0.190 0.000 1.032 245 S CA 0.580 58.704 58.200 -0.126 0.000 0.973 245 S CB 0.071 63.222 63.200 -0.082 0.000 0.849 245 S HN 0.367 nan 8.310 nan 0.000 0.465 246 M N 0.152 119.671 119.600 -0.135 0.000 2.149 246 M HA 0.503 4.968 4.480 -0.026 0.000 0.273 246 M C -1.155 175.150 176.300 0.009 0.000 0.972 246 M CA -0.734 54.491 55.300 -0.125 0.000 0.984 246 M CB 1.213 33.798 32.600 -0.025 0.000 1.699 246 M HN 0.052 nan 8.290 nan 0.000 0.462 247 F N 1.550 121.601 119.950 0.169 0.000 2.708 247 F HA 0.723 5.234 4.527 -0.027 0.000 0.300 247 F C -1.134 174.837 175.800 0.285 0.000 1.118 247 F CA -1.617 56.491 58.000 0.181 0.000 1.307 247 F CB -0.196 38.900 39.000 0.159 0.000 0.986 247 F HN 0.530 nan 8.300 nan 0.000 0.522 248 F N 1.542 121.659 119.950 0.278 0.000 2.655 248 F HA 0.459 4.971 4.527 -0.025 0.000 0.324 248 F C -1.865 173.997 175.800 0.104 0.000 1.081 248 F CA -1.628 56.485 58.000 0.189 0.000 1.088 248 F CB 0.571 39.713 39.000 0.237 0.000 1.327 248 F HN 0.208 nan 8.300 nan 0.000 0.522 249 C N 7.740 126.735 119.300 -0.508 0.000 2.608 249 C HA 0.921 5.365 4.460 -0.026 0.000 0.325 249 C C -2.330 172.378 174.990 -0.470 0.000 1.147 249 C CA -0.571 58.268 59.018 -0.299 0.000 1.359 249 C CB 0.720 28.438 27.740 -0.038 0.000 1.912 249 C HN 0.814 nan 8.230 nan 0.000 0.466 250 L N 6.062 127.103 121.223 -0.304 0.000 2.476 250 L HA 0.754 5.078 4.340 -0.026 0.000 0.269 250 L C -0.195 176.603 176.870 -0.121 0.000 0.965 250 L CA -0.060 54.605 54.840 -0.293 0.000 0.845 250 L CB 1.741 43.562 42.059 -0.396 0.000 1.259 250 L HN 0.955 nan 8.230 nan 0.000 0.403 251 R N 2.419 122.849 120.500 -0.118 0.000 2.771 251 R HA 0.948 5.272 4.340 -0.026 0.000 0.274 251 R C -0.953 175.314 176.300 -0.055 0.000 0.987 251 R CA -1.137 54.938 56.100 -0.042 0.000 0.908 251 R CB 2.377 32.667 30.300 -0.018 0.000 1.213 251 R HN 0.431 nan 8.270 nan 0.000 0.468 252 R N 1.299 121.793 120.500 -0.011 0.000 2.585 252 R HA 0.173 4.498 4.340 -0.026 0.000 0.288 252 R C -1.454 174.869 176.300 0.037 0.000 1.194 252 R CA -0.349 55.746 56.100 -0.009 0.000 1.006 252 R CB 1.422 31.693 30.300 -0.048 0.000 1.229 252 R HN 0.964 nan 8.270 nan 0.000 0.412 253 E N 3.762 123.995 120.200 0.055 0.000 2.378 253 E HA 0.503 4.838 4.350 -0.026 0.000 0.265 253 E C -1.417 175.218 176.600 0.059 0.000 0.932 253 E CA -1.088 55.358 56.400 0.075 0.000 0.795 253 E CB 2.546 32.311 29.700 0.109 0.000 1.296 253 E HN 0.619 nan 8.360 nan 0.000 0.438 254 Q N 0.502 120.342 119.800 0.065 0.000 2.574 254 Q HA 0.518 4.842 4.340 -0.026 0.000 0.265 254 Q C -1.391 174.652 176.000 0.072 0.000 0.975 254 Q CA -1.142 54.701 55.803 0.065 0.000 0.923 254 Q CB 1.478 30.257 28.738 0.068 0.000 1.518 254 Q HN 0.599 nan 8.270 nan 0.000 0.401 255 L N -1.075 120.194 121.223 0.078 0.000 2.999 255 L HA 0.893 5.217 4.340 -0.026 0.000 0.274 255 L C -1.820 175.122 176.870 0.120 0.000 1.044 255 L CA -0.889 53.983 54.840 0.052 0.000 0.943 255 L CB 0.847 42.894 42.059 -0.020 0.000 1.522 255 L HN 1.051 nan 8.230 nan 0.000 0.400 256 F N -0.804 119.145 119.950 -0.002 0.000 2.713 256 F HA 0.931 5.452 4.527 -0.009 0.000 0.311 256 F C -1.000 174.793 175.800 -0.010 0.000 1.141 256 F CA -0.696 57.299 58.000 -0.009 0.000 0.939 256 F CB 1.072 40.065 39.000 -0.011 0.000 1.325 256 F HN 0.923 nan 8.300 nan 0.000 0.453 257 A N 2.888 125.848 122.820 0.233 0.000 2.269 257 A HA 0.610 4.914 4.320 -0.026 0.000 0.302 257 A C 0.833 178.530 177.584 0.188 0.000 1.266 257 A CA -0.428 51.681 52.037 0.120 0.000 0.894 257 A CB 0.667 19.826 19.000 0.264 0.000 1.147 257 A HN 0.930 nan 8.150 nan 0.000 0.537 258 R N 1.745 122.169 120.500 -0.127 0.000 2.051 258 R HA 0.080 4.405 4.340 -0.026 0.000 0.225 258 R C -0.101 175.937 176.300 -0.436 0.000 1.155 258 R CA 1.619 57.650 56.100 -0.114 0.000 0.945 258 R CB -0.292 29.936 30.300 -0.120 0.000 0.840 258 R HN 0.844 nan 8.270 nan 0.000 0.432 259 H N -1.989 116.849 119.070 -0.386 0.000 2.731 259 H HA 0.416 4.957 4.556 -0.024 0.000 0.368 259 H C -1.130 173.904 175.328 -0.490 0.000 1.168 259 H CA -0.600 55.053 56.048 -0.658 0.000 1.181 259 H CB 1.506 30.718 29.762 -0.917 0.000 1.743 259 H HN 0.030 nan 8.280 nan 0.000 0.547 260 F N 1.552 121.193 119.950 -0.515 0.000 2.458 260 F HA 0.329 4.839 4.527 -0.029 0.000 0.336 260 F C -0.664 174.985 175.800 -0.252 0.000 1.114 260 F CA -0.832 56.969 58.000 -0.333 0.000 0.987 260 F CB 1.510 40.417 39.000 -0.154 0.000 1.130 260 F HN 0.186 nan 8.300 nan 0.000 0.458 261 W N 1.332 122.863 121.300 0.386 0.000 2.975 261 W HA 0.323 4.970 4.660 -0.021 0.000 0.342 261 W C -0.735 175.956 176.519 0.286 0.000 1.168 261 W CA -1.273 56.260 57.345 0.312 0.000 1.141 261 W CB 1.565 31.200 29.460 0.292 0.000 1.445 261 W HN 0.445 nan 8.180 nan 0.000 0.560 262 N N 0.719 119.711 118.700 0.487 0.000 2.482 262 N HA 0.444 5.169 4.740 -0.026 0.000 0.279 262 N C -0.500 175.086 175.510 0.126 0.000 1.182 262 N CA -0.622 52.560 53.050 0.220 0.000 0.969 262 N CB 0.976 39.553 38.487 0.150 0.000 1.201 262 N HN -0.047 nan 8.380 nan 0.000 0.523 263 R N 1.052 121.552 120.500 -0.000 0.000 2.445 263 R HA 0.418 4.742 4.340 -0.026 0.000 0.308 263 R C -0.778 175.491 176.300 -0.051 0.000 0.961 263 R CA -0.646 55.437 56.100 -0.028 0.000 0.862 263 R CB 1.375 31.648 30.300 -0.047 0.000 1.144 263 R HN 0.569 nan 8.270 nan 0.000 0.447 264 A N 1.294 124.083 122.820 -0.053 0.000 2.407 264 A HA 0.657 4.961 4.320 -0.026 0.000 0.248 264 A C 0.572 178.122 177.584 -0.058 0.000 1.082 264 A CA 0.754 52.761 52.037 -0.051 0.000 0.785 264 A CB 0.365 19.332 19.000 -0.054 0.000 1.020 264 A HN 0.857 nan 8.150 nan 0.000 0.489 265 G N -0.332 108.438 108.800 -0.051 0.000 2.361 265 G HA2 0.478 4.422 3.960 -0.026 0.000 0.331 265 G HA3 0.478 4.422 3.960 -0.026 0.000 0.331 265 G C -0.342 174.531 174.900 -0.045 0.000 1.324 265 G CA -0.163 44.908 45.100 -0.049 0.000 0.984 265 G HN 1.856 nan 8.290 nan 0.000 0.586 266 T N -0.572 113.959 114.554 -0.039 0.000 2.817 266 T HA 0.589 4.923 4.350 -0.026 0.000 0.293 266 T C 0.867 175.544 174.700 -0.039 0.000 0.964 266 T CA -0.674 61.404 62.100 -0.035 0.000 1.085 266 T CB 1.002 69.854 68.868 -0.027 0.000 0.921 266 T HN 0.590 nan 8.240 nan 0.000 0.502 267 M N 3.308 122.882 119.600 -0.042 0.000 2.248 267 M HA 0.218 4.682 4.480 -0.026 0.000 0.345 267 M C 1.585 177.866 176.300 -0.032 0.000 1.243 267 M CA -0.255 55.017 55.300 -0.045 0.000 1.090 267 M CB 0.254 32.824 32.600 -0.050 0.000 1.683 267 M HN 1.038 nan 8.290 nan 0.000 0.450 268 G N 2.688 111.469 108.800 -0.032 0.000 2.447 268 G HA2 -0.028 3.916 3.960 -0.026 0.000 0.211 268 G HA3 -0.028 3.916 3.960 -0.026 0.000 0.211 268 G C 0.121 175.010 174.900 -0.018 0.000 1.184 268 G CA -0.037 45.048 45.100 -0.024 0.000 0.813 268 G HN 0.637 nan 8.290 nan 0.000 0.540 269 D N 1.496 121.884 120.400 -0.020 0.000 2.312 269 D HA 0.336 4.961 4.640 -0.026 0.000 0.252 269 D C -0.134 176.163 176.300 -0.005 0.000 1.150 269 D CA 0.331 54.324 54.000 -0.012 0.000 0.870 269 D CB 1.411 42.203 40.800 -0.013 0.000 1.153 269 D HN -0.039 nan 8.370 nan 0.000 0.457 270 T N 0.936 115.494 114.554 0.007 0.000 2.856 270 T HA 0.234 4.568 4.350 -0.026 0.000 0.292 270 T C 0.602 175.326 174.700 0.041 0.000 0.980 270 T CA -0.731 61.381 62.100 0.020 0.000 1.091 270 T CB 1.281 70.165 68.868 0.027 0.000 0.936 270 T HN 0.019 nan 8.240 nan 0.000 0.503 271 V N 5.779 125.726 119.914 0.055 0.000 2.485 271 V HA 0.132 4.237 4.120 -0.026 0.000 0.287 271 V C -1.815 174.382 176.094 0.172 0.000 1.022 271 V CA -1.519 60.836 62.300 0.092 0.000 1.067 271 V CB -0.342 31.516 31.823 0.059 0.000 0.967 271 V HN 0.753 nan 8.190 nan 0.000 0.479 272 P HA -0.015 nan 4.420 nan 0.000 0.263 272 P C 0.779 178.154 177.300 0.124 0.000 1.175 272 P CA 0.189 63.350 63.100 0.103 0.000 0.761 272 P CB 0.419 32.158 31.700 0.066 0.000 0.794 273 Q N 1.330 121.126 119.800 -0.007 0.000 2.291 273 Q HA -0.085 4.239 4.340 -0.026 0.000 0.205 273 Q C 1.405 177.233 176.000 -0.287 0.000 0.970 273 Q CA 1.528 57.186 55.803 -0.242 0.000 0.876 273 Q CB -0.221 28.404 28.738 -0.189 0.000 0.935 273 Q HN 0.582 nan 8.270 nan 0.000 0.455 274 S N -0.720 114.915 115.700 -0.108 0.000 2.650 274 S HA 0.110 4.565 4.470 -0.026 0.000 0.219 274 S C 1.433 176.016 174.600 -0.029 0.000 0.960 274 S CA 0.055 58.208 58.200 -0.079 0.000 0.925 274 S CB -0.066 63.112 63.200 -0.036 0.000 0.775 274 S HN 0.253 nan 8.310 nan 0.000 0.525 275 L N 0.273 121.514 121.223 0.030 0.000 2.693 275 L HA 0.422 4.746 4.340 -0.026 0.000 0.235 275 L C 0.099 177.132 176.870 0.271 0.000 1.127 275 L CA -0.339 54.589 54.840 0.146 0.000 0.914 275 L CB 0.048 42.221 42.059 0.190 0.000 1.193 275 L HN 0.614 nan 8.230 nan 0.000 0.502 276 Y N -2.786 117.522 120.300 0.012 0.000 2.853 276 Y HA 0.630 5.165 4.550 -0.026 0.000 0.326 276 Y C -1.256 174.651 175.900 0.012 0.000 1.384 276 Y CA -1.506 56.602 58.100 0.014 0.000 1.077 276 Y CB 1.131 39.602 38.460 0.019 0.000 1.395 276 Y HN -0.286 nan 8.280 nan 0.000 0.451 277 I N 2.405 123.074 120.570 0.165 0.000 2.498 277 I HA 0.349 4.504 4.170 -0.026 0.000 0.290 277 I C -0.784 175.433 176.117 0.167 0.000 1.032 277 I CA -1.123 60.200 61.300 0.039 0.000 1.073 277 I CB 2.159 40.190 38.000 0.052 0.000 1.251 277 I HN 0.584 nan 8.210 nan 0.000 0.426 278 K N 3.372 123.818 120.400 0.077 0.000 2.319 278 K HA 0.373 4.678 4.320 -0.026 0.000 0.265 278 K C 0.416 177.085 176.600 0.116 0.000 1.000 278 K CA -0.144 56.239 56.287 0.159 0.000 0.943 278 K CB 0.948 33.503 32.500 0.091 0.000 0.950 278 K HN 0.809 nan 8.250 nan 0.000 0.485 279 G N 0.215 109.082 108.800 0.111 0.000 2.971 279 G HA2 0.489 4.434 3.960 -0.026 0.000 0.235 279 G HA3 0.489 4.434 3.960 -0.026 0.000 0.235 279 G C -0.817 174.117 174.900 0.056 0.000 1.351 279 G CA -0.489 44.654 45.100 0.071 0.000 1.039 279 G HN 0.593 nan 8.290 nan 0.000 0.563 280 T N -3.540 111.040 114.554 0.042 0.000 2.907 280 T HA 0.690 5.025 4.350 -0.026 0.000 0.292 280 T C 0.772 175.490 174.700 0.030 0.000 1.043 280 T CA 0.603 62.723 62.100 0.034 0.000 1.003 280 T CB 1.377 70.261 68.868 0.026 0.000 1.084 280 T HN 2.372 nan 8.240 nan 0.000 0.483 281 G N 2.559 111.374 108.800 0.026 0.000 2.527 281 G HA2 -0.342 3.602 3.960 -0.026 0.000 0.268 281 G HA3 -0.342 3.602 3.960 -0.026 0.000 0.268 281 G C 0.967 175.881 174.900 0.023 0.000 1.175 281 G CA 0.898 46.011 45.100 0.022 0.000 0.962 281 G HN 1.652 nan 8.290 nan 0.000 0.560 282 M N -0.328 119.284 119.600 0.020 0.000 2.446 282 M HA 0.210 4.675 4.480 -0.026 0.000 0.263 282 M C 2.020 178.331 176.300 0.018 0.000 1.066 282 M CA 2.358 57.669 55.300 0.018 0.000 1.087 282 M CB -0.097 32.513 32.600 0.016 0.000 1.406 282 M HN 0.355 nan 8.290 nan 0.000 0.459 283 R N 0.422 120.937 120.500 0.025 0.000 2.356 283 R HA 0.308 4.633 4.340 -0.026 0.000 0.234 283 R C 1.619 177.949 176.300 0.050 0.000 0.929 283 R CA 0.369 56.486 56.100 0.030 0.000 1.084 283 R CB 0.097 30.418 30.300 0.034 0.000 1.105 283 R HN 0.570 nan 8.270 nan 0.000 0.515 284 A N -0.357 122.493 122.820 0.050 0.000 2.132 284 A HA 0.079 4.383 4.320 -0.026 0.000 0.213 284 A C 0.746 178.387 177.584 0.096 0.000 1.154 284 A CA 0.452 52.532 52.037 0.072 0.000 0.753 284 A CB 0.437 19.468 19.000 0.052 0.000 0.826 284 A HN 0.129 nan 8.150 nan 0.000 0.469 285 S N 0.839 116.572 115.700 0.056 0.000 2.571 285 S HA 0.554 5.009 4.470 -0.026 0.000 0.284 285 S C -3.017 171.560 174.600 -0.039 0.000 1.128 285 S CA -1.503 56.721 58.200 0.040 0.000 0.970 285 S CB 1.366 64.585 63.200 0.032 0.000 1.039 285 S HN 0.203 nan 8.310 nan 0.000 0.485 286 P HA 0.243 nan 4.420 nan 0.000 0.269 286 P C 0.556 177.796 177.300 -0.100 0.000 1.209 286 P CA -0.124 62.855 63.100 -0.200 0.000 0.776 286 P CB 0.355 31.846 31.700 -0.349 0.000 0.876 287 G N 1.189 109.942 108.800 -0.079 0.000 2.504 287 G HA2 0.152 4.097 3.960 -0.026 0.000 0.257 287 G HA3 0.152 4.097 3.960 -0.026 0.000 0.257 287 G C -0.267 174.588 174.900 -0.076 0.000 1.451 287 G CA -0.485 44.584 45.100 -0.051 0.000 1.059 287 G HN 0.594 nan 8.290 nan 0.000 0.550 288 S N -1.683 113.970 115.700 -0.079 0.000 2.515 288 S HA 0.086 4.541 4.470 -0.026 0.000 0.285 288 S C 0.487 174.921 174.600 -0.276 0.000 1.265 288 S CA -0.547 57.565 58.200 -0.146 0.000 1.079 288 S CB -0.353 62.769 63.200 -0.129 0.000 0.877 288 S HN 0.482 nan 8.310 nan 0.000 0.493 289 C N 5.874 124.987 119.300 -0.312 0.000 2.548 289 C HA 0.357 4.801 4.460 -0.026 0.000 0.297 289 C C -0.071 174.560 174.990 -0.599 0.000 1.422 289 C CA -0.628 58.108 59.018 -0.470 0.000 1.785 289 C CB -1.283 26.363 27.740 -0.157 0.000 2.593 289 C HN 0.677 nan 8.230 nan 0.000 0.545 290 V N 1.920 121.485 119.914 -0.581 0.000 2.275 290 V HA 0.333 4.437 4.120 -0.026 0.000 0.272 290 V C -0.681 175.198 176.094 -0.358 0.000 1.028 290 V CA -0.352 61.751 62.300 -0.329 0.000 0.810 290 V CB -0.261 31.462 31.823 -0.168 0.000 1.043 290 V HN 0.449 nan 8.190 nan 0.000 0.453 291 Y N 2.186 122.505 120.300 0.031 0.000 2.387 291 Y HA 0.700 5.235 4.550 -0.025 0.000 0.330 291 Y C 0.712 176.650 175.900 0.063 0.000 1.133 291 Y CA -0.639 57.494 58.100 0.055 0.000 1.152 291 Y CB 2.030 40.488 38.460 -0.002 0.000 1.215 291 Y HN 0.612 nan 8.280 nan 0.000 0.466 292 S N 2.451 118.323 115.700 0.287 0.000 2.572 292 S HA 0.578 5.032 4.470 -0.026 0.000 0.274 292 S C -3.335 171.417 174.600 0.253 0.000 1.150 292 S CA -1.582 56.759 58.200 0.235 0.000 0.944 292 S CB 2.371 65.743 63.200 0.286 0.000 1.071 292 S HN 0.386 nan 8.310 nan 0.000 0.479 293 P HA 0.358 nan 4.420 nan 0.000 0.286 293 P C -0.336 176.957 177.300 -0.012 0.000 1.261 293 P CA -0.464 62.660 63.100 0.040 0.000 0.821 293 P CB 1.349 33.043 31.700 -0.010 0.000 1.013 294 S N 3.028 118.656 115.700 -0.119 0.000 2.481 294 S HA 0.338 4.792 4.470 -0.026 0.000 0.276 294 S C -1.890 172.610 174.600 -0.167 0.000 1.247 294 S CA -1.136 57.032 58.200 -0.054 0.000 1.053 294 S CB -0.197 62.955 63.200 -0.081 0.000 0.925 294 S HN 0.341 nan 8.310 nan 0.000 0.491 295 P HA 0.299 nan 4.420 nan 0.000 0.274 295 P C -0.402 176.736 177.300 -0.270 0.000 1.260 295 P CA -0.407 62.542 63.100 -0.252 0.000 0.793 295 P CB 0.748 32.308 31.700 -0.233 0.000 1.048 296 S N -1.266 114.206 115.700 -0.380 0.000 2.596 296 S HA 0.480 4.934 4.470 -0.026 0.000 0.305 296 S C -0.690 173.684 174.600 -0.377 0.000 1.086 296 S CA -0.584 57.368 58.200 -0.413 0.000 0.909 296 S CB -0.183 62.557 63.200 -0.767 0.000 1.106 296 S HN 0.684 nan 8.310 nan 0.000 0.450 297 G N 2.387 111.133 108.800 -0.089 0.000 2.377 297 G HA2 0.531 4.475 3.960 -0.026 0.000 0.299 297 G HA3 0.531 4.475 3.960 -0.026 0.000 0.299 297 G C 0.594 175.558 174.900 0.107 0.000 1.150 297 G CA 0.091 45.212 45.100 0.037 0.000 0.847 297 G HN 0.796 nan 8.290 nan 0.000 0.501 298 S N 1.009 116.832 115.700 0.205 0.000 2.371 298 S HA 0.266 4.721 4.470 -0.026 0.000 0.159 298 S C 1.034 175.724 174.600 0.151 0.000 1.281 298 S CA -0.411 57.950 58.200 0.269 0.000 2.161 298 S CB -0.342 63.012 63.200 0.256 0.000 0.406 298 S HN 0.403 nan 8.310 nan 0.000 0.374 299 I N 1.534 122.168 120.570 0.107 0.000 2.575 299 I HA 0.287 4.441 4.170 -0.026 0.000 0.285 299 I C -0.227 175.929 176.117 0.064 0.000 1.085 299 I CA -0.230 61.114 61.300 0.073 0.000 1.403 299 I CB 1.424 39.453 38.000 0.049 0.000 1.409 299 I HN 0.195 nan 8.210 nan 0.000 0.557 300 V N 5.977 125.925 119.914 0.056 0.000 2.417 300 V HA 0.624 4.729 4.120 -0.026 0.000 0.291 300 V C -0.291 175.826 176.094 0.037 0.000 1.024 300 V CA 0.128 62.458 62.300 0.051 0.000 0.861 300 V CB 1.760 33.617 31.823 0.057 0.000 0.985 300 V HN 0.884 nan 8.190 nan 0.000 0.436 301 T N 2.727 117.298 114.554 0.029 0.000 2.883 301 T HA 0.409 4.744 4.350 -0.026 0.000 0.296 301 T C 0.907 175.616 174.700 0.015 0.000 1.117 301 T CA 0.136 62.248 62.100 0.020 0.000 1.006 301 T CB 1.916 70.793 68.868 0.015 0.000 1.191 301 T HN 1.142 nan 8.240 nan 0.000 0.508 302 S N 1.095 116.802 115.700 0.011 0.000 2.603 302 S HA 0.066 4.520 4.470 -0.026 0.000 0.220 302 S C 0.956 175.557 174.600 0.001 0.000 0.967 302 S CA 0.226 58.430 58.200 0.008 0.000 0.920 302 S CB -0.181 63.023 63.200 0.007 0.000 0.773 302 S HN 0.702 nan 8.310 nan 0.000 0.529 303 D N 2.859 123.259 120.400 0.001 0.000 2.123 303 D HA -0.042 4.582 4.640 -0.026 0.000 0.200 303 D C 1.682 177.978 176.300 -0.007 0.000 0.976 303 D CA 1.555 55.554 54.000 -0.003 0.000 0.831 303 D CB -0.335 40.465 40.800 -0.001 0.000 0.974 303 D HN 0.647 nan 8.370 nan 0.000 0.469 304 S N 0.278 115.974 115.700 -0.007 0.000 2.840 304 S HA 0.063 4.518 4.470 -0.026 0.000 0.235 304 S C 0.647 175.224 174.600 -0.037 0.000 0.968 304 S CA -0.371 57.818 58.200 -0.017 0.000 1.026 304 S CB 0.110 63.305 63.200 -0.009 0.000 0.788 304 S HN -0.060 nan 8.310 nan 0.000 0.487 305 Q N 0.933 120.714 119.800 -0.032 0.000 2.304 305 Q HA 0.435 4.760 4.340 -0.026 0.000 0.260 305 Q C 0.572 176.509 176.000 -0.105 0.000 0.965 305 Q CA -0.437 55.335 55.803 -0.052 0.000 0.898 305 Q CB 1.083 29.817 28.738 -0.007 0.000 1.196 305 Q HN 0.320 nan 8.270 nan 0.000 0.402 306 L N 3.719 124.777 121.223 -0.275 0.000 2.209 306 L HA 0.262 4.587 4.340 -0.026 0.000 0.207 306 L C -0.062 176.681 176.870 -0.212 0.000 1.094 306 L CA 1.129 55.742 54.840 -0.379 0.000 0.790 306 L CB -0.027 41.570 42.059 -0.771 0.000 0.932 306 L HN 0.654 nan 8.230 nan 0.000 0.447 307 F N -0.887 119.165 119.950 0.171 0.000 2.403 307 F HA 0.246 4.759 4.527 -0.022 0.000 0.326 307 F C 1.449 177.259 175.800 0.018 0.000 1.099 307 F CA -0.593 57.504 58.000 0.162 0.000 1.036 307 F CB 0.195 39.248 39.000 0.088 0.000 1.336 307 F HN -0.086 nan 8.300 nan 0.000 0.497 308 N N -0.499 118.325 118.700 0.206 0.000 2.850 308 N HA -0.207 4.518 4.740 -0.026 0.000 0.249 308 N C -1.240 174.199 175.510 -0.118 0.000 1.060 308 N CA 0.507 53.562 53.050 0.008 0.000 0.825 308 N CB -0.662 37.838 38.487 0.022 0.000 1.132 308 N HN 0.413 nan 8.380 nan 0.000 0.564 309 K N 0.277 120.514 120.400 -0.272 0.000 2.375 309 K HA 0.482 4.786 4.320 -0.026 0.000 0.249 309 K C -2.700 173.331 176.600 -0.947 0.000 0.942 309 K CA -1.668 54.309 56.287 -0.517 0.000 0.806 309 K CB 2.432 34.630 32.500 -0.503 0.000 1.227 309 K HN -0.133 nan 8.250 nan 0.000 0.430 310 P HA 0.177 nan 4.420 nan 0.000 0.285 310 P C -1.551 175.017 177.300 -1.219 0.000 1.259 310 P CA -0.317 62.194 63.100 -0.981 0.000 0.794 310 P CB 0.487 31.729 31.700 -0.763 0.000 0.940 311 Y N 0.776 120.680 120.300 -0.661 0.000 2.391 311 Y HA 0.460 4.992 4.550 -0.028 0.000 0.341 311 Y C -0.462 175.067 175.900 -0.619 0.000 0.965 311 Y CA -0.731 57.069 58.100 -0.499 0.000 1.067 311 Y CB 1.200 39.671 38.460 0.019 0.000 1.199 311 Y HN 0.352 nan 8.280 nan 0.000 0.450 312 W N 4.579 125.993 121.300 0.189 0.000 2.478 312 W HA 0.726 5.370 4.660 -0.026 0.000 0.318 312 W C -0.909 175.732 176.519 0.202 0.000 1.062 312 W CA -1.113 56.302 57.345 0.116 0.000 1.210 312 W CB 1.328 30.854 29.460 0.110 0.000 1.325 312 W HN 0.386 nan 8.180 nan 0.000 0.496 313 L N 2.573 123.990 121.223 0.322 0.000 2.276 313 L HA 0.474 4.798 4.340 -0.026 0.000 0.286 313 L C 1.053 178.087 176.870 0.273 0.000 1.024 313 L CA -0.751 54.269 54.840 0.301 0.000 0.826 313 L CB 0.636 42.749 42.059 0.091 0.000 1.211 313 L HN 0.628 nan 8.230 nan 0.000 0.422 314 H N 2.051 121.227 119.070 0.176 0.000 2.439 314 H HA 0.334 4.874 4.556 -0.026 0.000 0.299 314 H C -0.373 175.021 175.328 0.110 0.000 1.033 314 H CA -0.137 55.995 56.048 0.141 0.000 1.348 314 H CB 0.355 30.200 29.762 0.138 0.000 1.449 314 H HN 0.542 nan 8.280 nan 0.000 0.544 315 K N 0.752 120.751 120.400 -0.667 0.000 2.615 315 K HA 0.580 4.885 4.320 -0.026 0.000 0.249 315 K C -0.870 175.609 176.600 -0.203 0.000 0.977 315 K CA -0.251 55.850 56.287 -0.310 0.000 0.833 315 K CB 3.074 35.434 32.500 -0.232 0.000 1.208 315 K HN 0.385 nan 8.250 nan 0.000 0.443 316 A N 1.784 124.573 122.820 -0.052 0.000 2.409 316 A HA -0.002 4.302 4.320 -0.026 0.000 0.246 316 A C 1.181 178.801 177.584 0.060 0.000 1.099 316 A CA 0.270 52.345 52.037 0.063 0.000 0.789 316 A CB 0.276 19.349 19.000 0.121 0.000 1.053 316 A HN 0.882 nan 8.150 nan 0.000 0.503 317 Q N 0.595 120.457 119.800 0.104 0.000 2.096 317 Q HA 0.238 4.562 4.340 -0.026 0.000 0.197 317 Q C 1.045 177.056 176.000 0.018 0.000 0.964 317 Q CA 1.316 57.151 55.803 0.054 0.000 0.838 317 Q CB -0.682 28.092 28.738 0.060 0.000 0.906 317 Q HN 0.784 nan 8.270 nan 0.000 0.444 318 G N -0.848 107.990 108.800 0.063 0.000 2.574 318 G HA2 0.232 4.176 3.960 -0.026 0.000 0.248 318 G HA3 0.232 4.176 3.960 -0.026 0.000 0.248 318 G C -0.283 174.634 174.900 0.028 0.000 1.422 318 G CA -0.133 44.966 45.100 -0.001 0.000 1.051 318 G HN 0.402 nan 8.290 nan 0.000 0.560 319 H N -1.098 118.096 119.070 0.205 0.000 2.465 319 H HA 0.105 4.646 4.556 -0.025 0.000 0.289 319 H C 0.812 176.301 175.328 0.269 0.000 1.022 319 H CA 0.002 56.184 56.048 0.224 0.000 1.340 319 H CB 0.385 30.299 29.762 0.255 0.000 1.437 319 H HN 0.252 nan 8.280 nan 0.000 0.539 320 N N 1.625 120.592 118.700 0.445 0.000 2.420 320 N HA -0.087 4.638 4.740 -0.026 0.000 0.262 320 N C -0.666 175.008 175.510 0.273 0.000 1.144 320 N CA 0.120 53.412 53.050 0.403 0.000 0.952 320 N CB 0.303 39.098 38.487 0.513 0.000 1.081 320 N HN 0.234 nan 8.380 nan 0.000 0.480 321 N N 3.015 121.774 118.700 0.098 0.000 3.324 321 N HA 0.139 4.864 4.740 -0.026 0.000 0.302 321 N C 0.397 175.754 175.510 -0.255 0.000 1.360 321 N CA 0.325 53.349 53.050 -0.043 0.000 1.190 321 N CB -0.598 37.876 38.487 -0.023 0.000 1.462 321 N HN 0.827 nan 8.380 nan 0.000 0.532 322 G N 0.260 108.697 108.800 -0.604 0.000 2.160 322 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.251 322 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.251 322 G C 0.017 174.631 174.900 -0.476 0.000 1.008 322 G CA 0.222 44.644 45.100 -1.130 0.000 0.724 322 G HN 0.328 nan 8.290 nan 0.000 0.514 323 V N 0.589 120.334 119.914 -0.283 0.000 2.488 323 V HA 0.280 4.384 4.120 -0.026 0.000 0.277 323 V C 1.103 177.006 176.094 -0.319 0.000 1.046 323 V CA -0.129 61.929 62.300 -0.404 0.000 0.986 323 V CB 1.262 32.627 31.823 -0.763 0.000 0.989 323 V HN 0.436 nan 8.190 nan 0.000 0.475 324 C N 5.658 124.849 119.300 -0.181 0.000 2.116 324 C HA 0.307 4.751 4.460 -0.026 0.000 0.367 324 C C 0.308 175.326 174.990 0.047 0.000 1.039 324 C CA -1.383 57.645 59.018 0.015 0.000 1.465 324 C CB -1.702 26.088 27.740 0.083 0.000 1.783 324 C HN 0.870 nan 8.230 nan 0.000 0.470 325 W N 2.108 123.560 121.300 0.254 0.000 2.193 325 W HA 0.236 4.880 4.660 -0.026 0.000 0.338 325 W C 1.221 177.933 176.519 0.322 0.000 1.310 325 W CA 0.419 57.915 57.345 0.250 0.000 1.243 325 W CB -0.011 29.606 29.460 0.260 0.000 1.165 325 W HN 0.812 nan 8.180 nan 0.000 0.566 326 H N 0.206 119.463 119.070 0.311 0.000 3.415 326 H HA -0.267 4.273 4.556 -0.026 0.000 0.213 326 H C 0.444 175.839 175.328 0.112 0.000 1.091 326 H CA 1.118 57.261 56.048 0.158 0.000 1.182 326 H CB -1.963 27.881 29.762 0.137 0.000 1.160 326 H HN 0.578 nan 8.280 nan 0.000 0.319 327 N N -0.287 118.537 118.700 0.208 0.000 2.725 327 N HA -0.224 4.500 4.740 -0.026 0.000 0.251 327 N C -0.057 175.469 175.510 0.027 0.000 1.031 327 N CA 1.405 54.513 53.050 0.096 0.000 0.720 327 N CB -0.736 37.784 38.487 0.054 0.000 0.930 327 N HN 0.728 nan 8.380 nan 0.000 0.543 328 Q N -0.275 119.570 119.800 0.075 0.000 2.495 328 Q HA 0.839 5.163 4.340 -0.026 0.000 0.283 328 Q C -0.779 175.191 176.000 -0.049 0.000 1.097 328 Q CA -0.846 54.940 55.803 -0.028 0.000 0.836 328 Q CB 2.417 31.193 28.738 0.063 0.000 1.426 328 Q HN 0.355 nan 8.270 nan 0.000 0.459 329 L N 1.014 122.105 121.223 -0.220 0.000 2.705 329 L HA 0.435 4.760 4.340 -0.026 0.000 0.260 329 L C -1.968 174.742 176.870 -0.267 0.000 0.921 329 L CA -0.420 54.367 54.840 -0.087 0.000 0.948 329 L CB 1.103 43.136 42.059 -0.045 0.000 1.427 329 L HN 0.532 nan 8.230 nan 0.000 0.432 330 F N 4.523 124.421 119.950 -0.087 0.000 2.427 330 F HA 0.567 5.078 4.527 -0.027 0.000 0.346 330 F C 0.074 175.859 175.800 -0.026 0.000 1.120 330 F CA -0.630 57.285 58.000 -0.142 0.000 1.033 330 F CB 1.984 40.816 39.000 -0.280 0.000 1.126 330 F HN 0.045 nan 8.300 nan 0.000 0.462 331 V N 3.316 123.342 119.914 0.186 0.000 2.328 331 V HA 0.351 4.456 4.120 -0.026 0.000 0.278 331 V C -0.142 176.089 176.094 0.228 0.000 1.021 331 V CA -0.536 61.911 62.300 0.245 0.000 0.838 331 V CB 1.184 33.185 31.823 0.297 0.000 0.999 331 V HN 0.778 nan 8.190 nan 0.000 0.447 332 T N 4.660 119.329 114.554 0.192 0.000 2.829 332 T HA 0.719 5.054 4.350 -0.026 0.000 0.282 332 T C -0.407 174.418 174.700 0.208 0.000 0.990 332 T CA -0.424 61.780 62.100 0.173 0.000 1.028 332 T CB 1.798 70.751 68.868 0.141 0.000 0.951 332 T HN 0.350 nan 8.240 nan 0.000 0.460 333 V N 3.130 123.155 119.914 0.184 0.000 2.932 333 V HA 0.566 4.670 4.120 -0.026 0.000 0.307 333 V C -1.008 175.176 176.094 0.150 0.000 1.147 333 V CA -0.716 61.700 62.300 0.192 0.000 0.951 333 V CB 2.525 34.443 31.823 0.158 0.000 1.031 333 V HN 0.716 nan 8.190 nan 0.000 0.426 334 V N 3.117 123.139 119.914 0.179 0.000 2.638 334 V HA 0.692 4.797 4.120 -0.026 0.000 0.306 334 V C -1.382 174.858 176.094 0.243 0.000 1.052 334 V CA -0.408 61.941 62.300 0.083 0.000 0.885 334 V CB 2.101 33.860 31.823 -0.107 0.000 0.999 334 V HN 1.000 nan 8.190 nan 0.000 0.424 335 D N 2.279 122.796 120.400 0.196 0.000 2.470 335 D HA 0.281 4.905 4.640 -0.026 0.000 0.233 335 D C 0.462 176.814 176.300 0.086 0.000 1.372 335 D CA 0.134 54.294 54.000 0.266 0.000 0.994 335 D CB 1.943 42.970 40.800 0.378 0.000 1.377 335 D HN 0.585 nan 8.370 nan 0.000 0.586 336 T N -0.413 114.156 114.554 0.025 0.000 3.145 336 T HA 0.051 4.386 4.350 -0.026 0.000 0.255 336 T C 1.486 176.158 174.700 -0.045 0.000 1.039 336 T CA 0.619 62.627 62.100 -0.152 0.000 0.928 336 T CB -0.151 68.581 68.868 -0.226 0.000 1.029 336 T HN 0.329 nan 8.240 nan 0.000 0.554 337 T N -0.046 114.534 114.554 0.043 0.000 3.072 337 T HA 0.147 4.481 4.350 -0.026 0.000 0.266 337 T C 0.895 175.623 174.700 0.047 0.000 1.127 337 T CA -0.009 62.125 62.100 0.058 0.000 1.107 337 T CB -0.321 68.594 68.868 0.079 0.000 0.910 337 T HN 0.428 nan 8.240 nan 0.000 0.513 338 R N 1.422 121.945 120.500 0.038 0.000 2.629 338 R HA 0.363 4.687 4.340 -0.026 0.000 0.275 338 R C -0.203 176.148 176.300 0.086 0.000 1.719 338 R CA -0.131 56.001 56.100 0.053 0.000 1.472 338 R CB 1.174 31.498 30.300 0.040 0.000 1.237 338 R HN 0.357 nan 8.270 nan 0.000 0.589 339 S N -1.235 114.485 115.700 0.033 0.000 2.711 339 S HA 0.044 4.498 4.470 -0.026 0.000 0.247 339 S C 0.455 175.036 174.600 -0.032 0.000 1.079 339 S CA -0.709 57.449 58.200 -0.070 0.000 1.050 339 S CB 0.346 63.455 63.200 -0.151 0.000 0.885 339 S HN 0.351 nan 8.310 nan 0.000 0.498 340 T N 1.568 116.171 114.554 0.082 0.000 2.870 340 T HA 0.307 4.642 4.350 -0.026 0.000 0.300 340 T C -0.264 174.502 174.700 0.110 0.000 0.989 340 T CA -0.462 61.683 62.100 0.074 0.000 1.139 340 T CB 0.071 68.981 68.868 0.069 0.000 0.920 340 T HN 0.410 nan 8.240 nan 0.000 0.537 341 N N 2.306 121.040 118.700 0.058 0.000 2.444 341 N HA 0.370 5.095 4.740 -0.026 0.000 0.262 341 N C -0.276 175.262 175.510 0.046 0.000 0.974 341 N CA -0.742 52.347 53.050 0.065 0.000 0.933 341 N CB 0.977 39.457 38.487 -0.012 0.000 1.137 341 N HN 0.516 nan 8.380 nan 0.000 0.498 342 L N 1.731 122.986 121.223 0.055 0.000 2.514 342 L HA 0.103 4.428 4.340 -0.026 0.000 0.280 342 L C 0.428 177.309 176.870 0.018 0.000 1.223 342 L CA 0.254 55.112 54.840 0.030 0.000 0.864 342 L CB -0.044 42.030 42.059 0.024 0.000 1.118 342 L HN 0.448 nan 8.230 nan 0.000 0.494 343 T N 4.519 119.087 114.554 0.023 0.000 2.779 343 T HA 0.625 4.959 4.350 -0.026 0.000 0.280 343 T C -0.145 174.586 174.700 0.053 0.000 0.987 343 T CA -0.258 61.862 62.100 0.034 0.000 0.966 343 T CB 1.048 69.932 68.868 0.027 0.000 0.933 343 T HN 0.305 nan 8.240 nan 0.000 0.442 344 I N 3.586 124.211 120.570 0.091 0.000 2.447 344 I HA 0.479 4.633 4.170 -0.026 0.000 0.287 344 I C -0.149 176.086 176.117 0.197 0.000 1.023 344 I CA -0.791 60.568 61.300 0.098 0.000 1.083 344 I CB 1.346 39.374 38.000 0.046 0.000 1.245 344 I HN 0.777 nan 8.210 nan 0.000 0.434 345 C N 4.215 123.621 119.300 0.177 0.000 2.547 345 C HA 0.988 5.432 4.460 -0.026 0.000 0.313 345 C C -0.107 175.031 174.990 0.248 0.000 1.191 345 C CA -0.469 58.703 59.018 0.257 0.000 1.474 345 C CB 0.672 28.544 27.740 0.221 0.000 2.081 345 C HN 0.849 nan 8.230 nan 0.000 0.476 346 A N 2.756 125.740 122.820 0.274 0.000 2.380 346 A HA 0.949 5.253 4.320 -0.026 0.000 0.315 346 A C 0.084 177.755 177.584 0.146 0.000 1.101 346 A CA -0.095 52.050 52.037 0.179 0.000 0.771 346 A CB 1.303 20.375 19.000 0.121 0.000 1.287 346 A HN 1.821 nan 8.150 nan 0.000 0.436 347 S N 0.103 115.793 115.700 -0.017 0.000 2.693 347 S HA 0.461 4.915 4.470 -0.026 0.000 0.276 347 S C 0.703 175.203 174.600 -0.167 0.000 1.192 347 S CA 0.263 58.289 58.200 -0.290 0.000 0.994 347 S CB 1.081 63.905 63.200 -0.627 0.000 1.012 347 S HN 0.604 nan 8.310 nan 0.000 0.550 348 T N 0.780 115.210 114.554 -0.206 0.000 2.937 348 T HA 0.062 4.396 4.350 -0.026 0.000 0.260 348 T C 0.515 175.146 174.700 -0.116 0.000 1.051 348 T CA 0.881 62.912 62.100 -0.115 0.000 1.141 348 T CB -0.159 68.645 68.868 -0.107 0.000 0.879 348 T HN 0.529 nan 8.240 nan 0.000 0.459 349 Q N 1.021 120.721 119.800 -0.167 0.000 2.259 349 Q HA 0.343 4.668 4.340 -0.026 0.000 0.246 349 Q C 1.294 177.235 176.000 -0.099 0.000 0.920 349 Q CA -0.096 55.635 55.803 -0.121 0.000 0.895 349 Q CB 1.504 30.165 28.738 -0.128 0.000 1.220 349 Q HN 0.143 nan 8.270 nan 0.000 0.439 350 S N 2.257 117.920 115.700 -0.062 0.000 2.345 350 S HA -0.064 4.390 4.470 -0.026 0.000 0.220 350 S C -0.739 173.838 174.600 -0.038 0.000 1.031 350 S CA 1.102 59.276 58.200 -0.043 0.000 0.996 350 S CB -0.710 62.473 63.200 -0.029 0.000 0.882 350 S HN 0.502 nan 8.310 nan 0.000 0.445 351 P HA 0.183 nan 4.420 nan 0.000 0.221 351 P C -0.298 176.989 177.300 -0.023 0.000 1.150 351 P CA 0.531 63.619 63.100 -0.021 0.000 0.800 351 P CB 0.022 31.712 31.700 -0.017 0.000 0.787 352 V N -0.817 119.065 119.914 -0.052 0.000 5.357 352 V HA -0.105 4.000 4.120 -0.026 0.000 0.346 352 V C -1.963 174.130 176.094 -0.003 0.000 0.613 352 V CA -0.802 61.467 62.300 -0.052 0.000 1.319 352 V CB -2.308 29.520 31.823 0.009 0.000 1.571 352 V HN 0.271 nan 8.190 nan 0.000 0.485 353 P HA 0.246 nan 4.420 nan 0.000 0.269 353 P C 1.083 178.421 177.300 0.063 0.000 1.217 353 P CA 0.693 63.802 63.100 0.015 0.000 0.783 353 P CB 0.901 32.597 31.700 -0.006 0.000 0.898 354 G N -0.039 108.797 108.800 0.060 0.000 3.233 354 G HA2 0.028 3.973 3.960 -0.026 0.000 0.227 354 G HA3 0.028 3.973 3.960 -0.026 0.000 0.227 354 G C 0.467 175.425 174.900 0.096 0.000 1.175 354 G CA 0.131 45.279 45.100 0.079 0.000 0.781 354 G HN 0.516 nan 8.290 nan 0.000 0.542 355 Q N 0.143 120.002 119.800 0.098 0.000 2.322 355 Q HA 0.483 4.807 4.340 -0.026 0.000 0.265 355 Q C -1.366 174.733 176.000 0.166 0.000 0.985 355 Q CA -1.034 54.837 55.803 0.113 0.000 0.849 355 Q CB 1.288 30.067 28.738 0.068 0.000 1.274 355 Q HN 0.287 nan 8.270 nan 0.000 0.449 356 Y N 3.310 123.667 120.300 0.095 0.000 2.359 356 Y HA 0.412 4.947 4.550 -0.026 0.000 0.334 356 Y C -1.019 174.960 175.900 0.131 0.000 1.058 356 Y CA 0.019 58.200 58.100 0.135 0.000 1.244 356 Y CB 0.938 39.433 38.460 0.058 0.000 1.187 356 Y HN 0.585 nan 8.280 nan 0.000 0.510 357 D N 4.950 125.021 120.400 -0.548 0.000 2.616 357 D HA 0.303 4.927 4.640 -0.026 0.000 0.238 357 D C 0.381 176.406 176.300 -0.458 0.000 1.354 357 D CA 0.168 53.926 54.000 -0.404 0.000 0.970 357 D CB 1.633 42.356 40.800 -0.128 0.000 1.369 357 D HN 0.782 nan 8.370 nan 0.000 0.585 358 A N 2.744 125.240 122.820 -0.539 0.000 1.915 358 A HA -0.247 4.057 4.320 -0.026 0.000 0.220 358 A C 1.974 179.548 177.584 -0.016 0.000 1.198 358 A CA 2.924 54.807 52.037 -0.255 0.000 0.647 358 A CB -1.103 17.866 19.000 -0.052 0.000 0.825 358 A HN 0.691 nan 8.150 nan 0.000 0.456 359 T N -2.927 111.613 114.554 -0.024 0.000 3.007 359 T HA -0.034 4.300 4.350 -0.026 0.000 0.270 359 T C 1.492 176.204 174.700 0.019 0.000 1.107 359 T CA 1.606 63.710 62.100 0.006 0.000 1.118 359 T CB -0.239 68.621 68.868 -0.014 0.000 0.889 359 T HN 0.461 nan 8.240 nan 0.000 0.506 360 K N 0.021 120.430 120.400 0.015 0.000 2.505 360 K HA 0.290 4.594 4.320 -0.026 0.000 0.192 360 K C -0.864 175.573 176.600 -0.272 0.000 1.025 360 K CA -0.011 56.206 56.287 -0.117 0.000 1.086 360 K CB -0.018 32.364 32.500 -0.198 0.000 0.840 360 K HN 0.385 nan 8.250 nan 0.000 0.514 361 F N -0.128 119.794 119.950 -0.046 0.000 2.576 361 F HA 0.395 4.906 4.527 -0.025 0.000 0.313 361 F C -0.248 175.557 175.800 0.009 0.000 1.078 361 F CA -1.074 56.928 58.000 0.004 0.000 0.921 361 F CB 1.652 40.664 39.000 0.021 0.000 1.232 361 F HN -0.454 nan 8.300 nan 0.000 0.459 362 K N 1.706 122.243 120.400 0.227 0.000 2.274 362 K HA 0.427 4.732 4.320 -0.026 0.000 0.262 362 K C -1.061 175.593 176.600 0.091 0.000 0.961 362 K CA -0.976 55.367 56.287 0.093 0.000 0.833 362 K CB 2.083 34.659 32.500 0.126 0.000 1.102 362 K HN 0.527 nan 8.250 nan 0.000 0.436 363 Q N 2.185 121.941 119.800 -0.074 0.000 2.257 363 Q HA 0.326 4.650 4.340 -0.026 0.000 0.255 363 Q C -1.599 174.298 176.000 -0.171 0.000 0.920 363 Q CA -0.139 55.655 55.803 -0.015 0.000 0.927 363 Q CB 0.742 29.472 28.738 -0.013 0.000 1.229 363 Q HN 0.370 nan 8.270 nan 0.000 0.433 364 Y N 0.019 120.327 120.300 0.012 0.000 2.602 364 Y HA 0.681 5.215 4.550 -0.027 0.000 0.342 364 Y C -0.344 175.521 175.900 -0.058 0.000 1.029 364 Y CA -0.989 57.100 58.100 -0.018 0.000 1.080 364 Y CB 2.539 40.991 38.460 -0.013 0.000 1.284 364 Y HN 0.491 nan 8.280 nan 0.000 0.485 365 S N 1.782 117.513 115.700 0.051 0.000 2.614 365 S HA 0.749 5.204 4.470 -0.026 0.000 0.288 365 S C -1.516 173.018 174.600 -0.111 0.000 1.137 365 S CA -0.730 57.419 58.200 -0.084 0.000 0.992 365 S CB 0.446 63.488 63.200 -0.264 0.000 1.026 365 S HN 0.553 nan 8.310 nan 0.000 0.486 366 R N 3.025 123.488 120.500 -0.061 0.000 2.621 366 R HA 0.377 4.701 4.340 -0.026 0.000 0.284 366 R C -1.189 175.133 176.300 0.035 0.000 0.998 366 R CA -0.612 55.468 56.100 -0.035 0.000 0.895 366 R CB 1.303 31.589 30.300 -0.023 0.000 1.195 366 R HN 0.861 nan 8.270 nan 0.000 0.450 367 H N 1.444 120.474 119.070 -0.066 0.000 2.524 367 H HA 0.608 5.149 4.556 -0.026 0.000 0.353 367 H C -0.951 174.380 175.328 0.005 0.000 1.136 367 H CA -0.786 55.246 56.048 -0.026 0.000 1.193 367 H CB 1.918 31.673 29.762 -0.012 0.000 1.558 367 H HN 0.174 nan 8.280 nan 0.000 0.515 368 V N 3.185 122.746 119.914 -0.589 0.000 3.019 368 V HA 0.278 4.382 4.120 -0.026 0.000 0.317 368 V C -0.716 175.063 176.094 -0.525 0.000 1.094 368 V CA -0.621 61.441 62.300 -0.398 0.000 1.000 368 V CB 2.092 33.797 31.823 -0.197 0.000 1.060 368 V HN 0.800 nan 8.190 nan 0.000 0.443 369 E N 1.648 121.743 120.200 -0.175 0.000 2.311 369 E HA 0.391 4.725 4.350 -0.026 0.000 0.281 369 E C -1.294 175.358 176.600 0.087 0.000 0.905 369 E CA -0.411 55.963 56.400 -0.043 0.000 0.778 369 E CB 1.689 31.472 29.700 0.138 0.000 1.240 369 E HN 0.737 nan 8.360 nan 0.000 0.410 370 E N 4.556 124.727 120.200 -0.048 0.000 2.220 370 E HA 0.339 4.673 4.350 -0.026 0.000 0.256 370 E C -1.307 175.197 176.600 -0.160 0.000 0.881 370 E CA -0.523 55.873 56.400 -0.006 0.000 0.766 370 E CB 0.624 30.299 29.700 -0.042 0.000 1.187 370 E HN 0.408 nan 8.360 nan 0.000 0.419 371 Y N 1.686 121.944 120.300 -0.070 0.000 2.621 371 Y HA 0.470 5.005 4.550 -0.026 0.000 0.334 371 Y C -0.071 175.684 175.900 -0.242 0.000 1.074 371 Y CA -0.787 57.192 58.100 -0.202 0.000 1.149 371 Y CB 1.677 39.934 38.460 -0.338 0.000 1.302 371 Y HN 0.477 nan 8.280 nan 0.000 0.501 372 D N 1.107 121.429 120.400 -0.131 0.000 2.966 372 D HA 0.274 4.898 4.640 -0.026 0.000 0.222 372 D C -1.986 174.136 176.300 -0.297 0.000 1.292 372 D CA -0.248 53.641 54.000 -0.185 0.000 0.907 372 D CB 1.262 41.986 40.800 -0.125 0.000 1.621 372 D HN 0.539 nan 8.370 nan 0.000 0.557 373 L N 2.716 123.716 121.223 -0.372 0.000 2.296 373 L HA 0.462 4.786 4.340 -0.026 0.000 0.286 373 L C 0.078 176.621 176.870 -0.546 0.000 1.023 373 L CA -0.611 53.908 54.840 -0.535 0.000 0.812 373 L CB 1.765 43.556 42.059 -0.447 0.000 1.223 373 L HN 0.296 nan 8.230 nan 0.000 0.421 374 Q N 3.343 122.634 119.800 -0.847 0.000 2.356 374 Q HA 0.675 4.999 4.340 -0.026 0.000 0.270 374 Q C -1.569 173.740 176.000 -1.151 0.000 1.058 374 Q CA -0.545 54.800 55.803 -0.764 0.000 0.802 374 Q CB 2.946 31.395 28.738 -0.480 0.000 1.303 374 Q HN 0.364 nan 8.270 nan 0.000 0.444 375 F N 0.820 120.338 119.950 -0.719 0.000 2.650 375 F HA 0.580 5.092 4.527 -0.025 0.000 0.320 375 F C -0.563 174.699 175.800 -0.897 0.000 1.091 375 F CA -1.122 56.374 58.000 -0.840 0.000 0.962 375 F CB 1.397 39.696 39.000 -1.170 0.000 1.363 375 F HN 0.273 nan 8.300 nan 0.000 0.482 376 I N 2.323 122.524 120.570 -0.615 0.000 2.439 376 I HA 0.316 4.470 4.170 -0.026 0.000 0.283 376 I C -0.983 174.808 176.117 -0.544 0.000 1.023 376 I CA -0.899 60.074 61.300 -0.545 0.000 1.100 376 I CB 0.854 38.516 38.000 -0.564 0.000 1.238 376 I HN 0.403 nan 8.210 nan 0.000 0.445 377 F N 4.022 123.789 119.950 -0.306 0.000 2.399 377 F HA 0.484 4.996 4.527 -0.025 0.000 0.328 377 F C 0.714 176.579 175.800 0.109 0.000 1.084 377 F CA -0.553 57.324 58.000 -0.205 0.000 1.053 377 F CB 1.413 40.070 39.000 -0.573 0.000 1.209 377 F HN 0.385 nan 8.300 nan 0.000 0.502 378 Q N 2.865 122.921 119.800 0.426 0.000 2.331 378 Q HA 0.441 4.765 4.340 -0.026 0.000 0.267 378 Q C -1.453 174.739 176.000 0.319 0.000 1.006 378 Q CA -1.206 54.723 55.803 0.210 0.000 0.818 378 Q CB 1.912 30.688 28.738 0.063 0.000 1.276 378 Q HN 0.684 nan 8.270 nan 0.000 0.450 379 L N 3.814 125.190 121.223 0.255 0.000 2.410 379 L HA 0.336 4.660 4.340 -0.026 0.000 0.273 379 L C -1.336 175.461 176.870 -0.121 0.000 1.152 379 L CA 0.448 55.318 54.840 0.051 0.000 0.855 379 L CB 0.681 42.742 42.059 0.004 0.000 1.129 379 L HN 0.828 nan 8.230 nan 0.000 0.463 380 C N 2.174 121.351 119.300 -0.205 0.000 2.971 380 C HA 0.855 5.299 4.460 -0.026 0.000 0.310 380 C C 0.004 174.864 174.990 -0.217 0.000 1.285 380 C CA -0.417 58.498 59.018 -0.172 0.000 1.593 380 C CB 2.098 29.764 27.740 -0.123 0.000 2.076 380 C HN 0.920 nan 8.230 nan 0.000 0.472 381 T N -0.627 113.841 114.554 -0.142 0.000 2.863 381 T HA 0.779 5.113 4.350 -0.026 0.000 0.285 381 T C -1.011 173.668 174.700 -0.034 0.000 1.009 381 T CA -0.413 61.610 62.100 -0.128 0.000 0.989 381 T CB 0.868 69.688 68.868 -0.079 0.000 1.004 381 T HN 0.496 nan 8.240 nan 0.000 0.455 382 I N 2.891 123.445 120.570 -0.027 0.000 2.382 382 I HA 0.263 4.418 4.170 -0.026 0.000 0.285 382 I C 0.093 176.237 176.117 0.046 0.000 1.007 382 I CA -0.756 60.592 61.300 0.081 0.000 1.142 382 I CB 1.748 39.868 38.000 0.201 0.000 1.289 382 I HN 0.723 nan 8.210 nan 0.000 0.453 383 T N 7.290 121.892 114.554 0.080 0.000 2.737 383 T HA 0.355 4.689 4.350 -0.026 0.000 0.296 383 T C 0.181 174.927 174.700 0.077 0.000 0.922 383 T CA -0.345 61.789 62.100 0.057 0.000 1.079 383 T CB 0.300 69.200 68.868 0.052 0.000 0.892 383 T HN 0.300 nan 8.240 nan 0.000 0.514 384 L N 5.019 126.274 121.223 0.053 0.000 2.342 384 L HA 0.331 4.655 4.340 -0.026 0.000 0.285 384 L C 1.265 178.166 176.870 0.053 0.000 1.095 384 L CA -0.474 54.410 54.840 0.074 0.000 0.843 384 L CB -0.051 42.049 42.059 0.068 0.000 1.201 384 L HN 0.788 nan 8.230 nan 0.000 0.445 385 T N -0.638 113.950 114.554 0.057 0.000 2.905 385 T HA 0.626 4.960 4.350 -0.026 0.000 0.283 385 T C 1.091 175.812 174.700 0.036 0.000 1.031 385 T CA -0.075 62.047 62.100 0.038 0.000 1.002 385 T CB 1.757 70.644 68.868 0.032 0.000 1.200 385 T HN 0.381 nan 8.240 nan 0.000 0.560 386 A N 1.391 124.226 122.820 0.025 0.000 1.842 386 A HA -0.138 4.167 4.320 -0.026 0.000 0.217 386 A C 1.886 179.483 177.584 0.023 0.000 1.206 386 A CA 2.460 54.510 52.037 0.021 0.000 0.630 386 A CB -1.685 17.324 19.000 0.014 0.000 0.839 386 A HN 1.008 nan 8.150 nan 0.000 0.447 387 D N -0.220 120.191 120.400 0.017 0.000 2.182 387 D HA -0.114 4.510 4.640 -0.026 0.000 0.201 387 D C 1.578 177.889 176.300 0.019 0.000 0.986 387 D CA 1.313 55.322 54.000 0.015 0.000 0.847 387 D CB -0.933 39.865 40.800 -0.003 0.000 0.942 387 D HN 0.206 nan 8.370 nan 0.000 0.467 388 V N 0.403 120.325 119.914 0.012 0.000 2.255 388 V HA -0.282 3.822 4.120 -0.026 0.000 0.247 388 V C 2.631 178.755 176.094 0.050 0.000 1.051 388 V CA 1.966 64.271 62.300 0.010 0.000 1.018 388 V CB -0.528 31.330 31.823 0.058 0.000 0.641 388 V HN 0.206 nan 8.190 nan 0.000 0.445 389 M N 0.563 120.199 119.600 0.060 0.000 2.117 389 M HA -0.160 4.304 4.480 -0.026 0.000 0.262 389 M C 2.386 178.693 176.300 0.012 0.000 1.065 389 M CA 2.171 57.502 55.300 0.051 0.000 1.114 389 M CB -0.429 32.203 32.600 0.053 0.000 1.361 389 M HN 0.590 nan 8.290 nan 0.000 0.408 390 S N -0.776 114.937 115.700 0.022 0.000 2.447 390 S HA -0.179 4.276 4.470 -0.026 0.000 0.233 390 S C 1.708 176.312 174.600 0.007 0.000 1.006 390 S CA 0.806 59.009 58.200 0.006 0.000 0.957 390 S CB -0.702 62.508 63.200 0.017 0.000 0.773 390 S HN 0.618 nan 8.310 nan 0.000 0.507 391 Y N 2.003 122.235 120.300 -0.112 0.000 2.201 391 Y HA 0.295 4.829 4.550 -0.026 0.000 0.292 391 Y C 1.884 177.671 175.900 -0.187 0.000 1.119 391 Y CA 0.776 58.791 58.100 -0.142 0.000 1.127 391 Y CB -0.314 38.020 38.460 -0.210 0.000 1.019 391 Y HN 0.172 nan 8.280 nan 0.000 0.514 392 I N 0.867 121.365 120.570 -0.120 0.000 2.530 392 I HA -0.283 3.872 4.170 -0.026 0.000 0.257 392 I C 2.229 178.153 176.117 -0.321 0.000 1.179 392 I CA 1.565 62.691 61.300 -0.290 0.000 1.440 392 I CB -0.328 37.557 38.000 -0.191 0.000 1.087 392 I HN 0.363 nan 8.210 nan 0.000 0.440 393 Q N 0.828 120.502 119.800 -0.210 0.000 2.096 393 Q HA -0.114 4.210 4.340 -0.026 0.000 0.197 393 Q C 2.225 178.101 176.000 -0.207 0.000 0.964 393 Q CA 1.990 57.685 55.803 -0.179 0.000 0.838 393 Q CB 0.008 28.684 28.738 -0.102 0.000 0.906 393 Q HN 0.381 nan 8.270 nan 0.000 0.444 394 S N 0.351 115.922 115.700 -0.215 0.000 2.345 394 S HA -0.150 4.304 4.470 -0.026 0.000 0.219 394 S C 1.837 176.275 174.600 -0.269 0.000 1.031 394 S CA 1.279 59.368 58.200 -0.186 0.000 0.984 394 S CB -0.471 62.646 63.200 -0.139 0.000 0.874 394 S HN 0.535 nan 8.310 nan 0.000 0.451 395 M N 1.368 120.686 119.600 -0.471 0.000 2.110 395 M HA -0.149 4.315 4.480 -0.026 0.000 0.257 395 M C 0.404 176.324 176.300 -0.635 0.000 1.071 395 M CA 1.687 56.530 55.300 -0.761 0.000 1.096 395 M CB -0.057 31.965 32.600 -0.963 0.000 1.300 395 M HN 0.323 nan 8.290 nan 0.000 0.411 396 N N -0.554 117.844 118.700 -0.504 0.000 2.932 396 N HA 0.063 4.788 4.740 -0.026 0.000 0.242 396 N C 0.469 175.784 175.510 -0.324 0.000 1.351 396 N CA 0.349 53.172 53.050 -0.379 0.000 0.785 396 N CB 0.792 39.040 38.487 -0.398 0.000 1.501 396 N HN 0.331 nan 8.380 nan 0.000 0.584 397 S N 0.787 116.339 115.700 -0.247 0.000 2.399 397 S HA -0.306 4.148 4.470 -0.026 0.000 0.235 397 S C 1.933 176.403 174.600 -0.217 0.000 1.063 397 S CA 2.043 60.117 58.200 -0.210 0.000 1.070 397 S CB -0.643 62.467 63.200 -0.150 0.000 0.904 397 S HN 0.651 nan 8.310 nan 0.000 0.456 398 S N 2.078 117.674 115.700 -0.174 0.000 2.469 398 S HA 0.051 4.505 4.470 -0.026 0.000 0.238 398 S C 1.756 176.194 174.600 -0.270 0.000 0.998 398 S CA 1.021 59.147 58.200 -0.125 0.000 0.957 398 S CB -0.936 62.269 63.200 0.008 0.000 0.764 398 S HN 0.633 nan 8.310 nan 0.000 0.514 399 I N 0.903 121.224 120.570 -0.414 0.000 2.252 399 I HA -0.122 4.032 4.170 -0.026 0.000 0.245 399 I C 2.381 177.836 176.117 -1.104 0.000 1.102 399 I CA 1.251 62.056 61.300 -0.823 0.000 1.385 399 I CB -0.404 37.087 38.000 -0.849 0.000 1.064 399 I HN 0.325 nan 8.210 nan 0.000 0.414 400 L N 0.225 121.044 121.223 -0.674 0.000 2.131 400 L HA -0.132 4.192 4.340 -0.026 0.000 0.206 400 L C 2.479 179.220 176.870 -0.214 0.000 1.087 400 L CA 0.956 55.561 54.840 -0.391 0.000 0.767 400 L CB -0.341 41.615 42.059 -0.173 0.000 0.917 400 L HN 0.198 nan 8.230 nan 0.000 0.441 401 E N 0.287 120.353 120.200 -0.224 0.000 2.049 401 E HA -0.274 4.060 4.350 -0.026 0.000 0.198 401 E C 1.610 178.146 176.600 -0.107 0.000 1.007 401 E CA 1.819 58.141 56.400 -0.129 0.000 0.809 401 E CB 0.074 29.705 29.700 -0.115 0.000 0.749 401 E HN 0.431 nan 8.360 nan 0.000 0.450 402 D N -0.596 119.676 120.400 -0.213 0.000 2.218 402 D HA -0.166 4.459 4.640 -0.026 0.000 0.204 402 D C 1.164 177.512 176.300 0.081 0.000 0.976 402 D CA 0.658 54.588 54.000 -0.116 0.000 0.853 402 D CB -0.246 40.422 40.800 -0.221 0.000 0.939 402 D HN 0.391 nan 8.370 nan 0.000 0.481 403 W N 1.497 122.759 121.300 -0.063 0.000 3.077 403 W HA 0.128 4.772 4.660 -0.026 0.000 0.245 403 W C 0.558 177.063 176.519 -0.023 0.000 1.316 403 W CA -0.343 56.982 57.345 -0.035 0.000 1.537 403 W CB -1.151 28.295 29.460 -0.023 0.000 1.131 403 W HN -0.083 nan 8.180 nan 0.000 0.695 439 K N 1.396 121.792 120.400 -0.007 0.000 2.281 439 K HA 0.264 4.568 4.320 -0.026 0.000 0.272 439 K C -0.884 175.697 176.600 -0.032 0.000 1.048 439 K CA -0.351 55.927 56.287 -0.015 0.000 0.898 439 K CB 0.247 32.733 32.500 -0.023 0.000 1.128 439 K HN 0.334 nan 8.250 nan 0.000 0.460 440 D N 4.270 124.659 120.400 -0.020 0.000 2.308 440 D HA 0.090 4.714 4.640 -0.026 0.000 0.251 440 D C -1.534 174.698 176.300 -0.113 0.000 1.127 440 D CA -1.652 52.316 54.000 -0.053 0.000 0.876 440 D CB 1.395 42.210 40.800 0.026 0.000 1.176 440 D HN 0.267 nan 8.370 nan 0.000 0.446 441 P HA -0.047 nan 4.420 nan 0.000 0.242 441 P C 0.114 177.277 177.300 -0.228 0.000 1.197 441 P CA 0.677 63.578 63.100 -0.333 0.000 0.765 441 P CB -0.148 31.242 31.700 -0.516 0.000 0.936 442 Y N -1.178 119.176 120.300 0.089 0.000 2.682 442 Y HA 0.197 4.732 4.550 -0.025 0.000 0.251 442 Y C 1.375 177.355 175.900 0.133 0.000 1.172 442 Y CA -0.625 57.575 58.100 0.167 0.000 1.186 442 Y CB 0.199 38.882 38.460 0.371 0.000 1.216 442 Y HN -0.157 nan 8.280 nan 0.000 0.540 443 D N 0.615 121.117 120.400 0.171 0.000 2.348 443 D HA -0.088 4.537 4.640 -0.026 0.000 0.216 443 D C 1.624 177.956 176.300 0.054 0.000 0.970 443 D CA 1.019 55.084 54.000 0.109 0.000 0.889 443 D CB 0.263 41.101 40.800 0.063 0.000 0.912 443 D HN 0.290 nan 8.370 nan 0.000 0.524 444 K N -0.288 120.135 120.400 0.038 0.000 2.356 444 K HA 0.140 4.444 4.320 -0.026 0.000 0.195 444 K C 0.834 177.392 176.600 -0.071 0.000 1.037 444 K CA 0.071 56.352 56.287 -0.010 0.000 1.014 444 K CB 0.908 33.404 32.500 -0.008 0.000 0.815 444 K HN 0.175 nan 8.250 nan 0.000 0.507 445 L N 2.097 123.243 121.223 -0.128 0.000 2.357 445 L HA 0.226 4.550 4.340 -0.026 0.000 0.273 445 L C 0.298 176.848 176.870 -0.533 0.000 1.080 445 L CA -0.988 53.639 54.840 -0.355 0.000 0.803 445 L CB 0.565 42.330 42.059 -0.491 0.000 1.174 445 L HN -0.237 nan 8.230 nan 0.000 0.443 446 K N 2.674 122.777 120.400 -0.495 0.000 2.322 446 K HA 0.511 4.816 4.320 -0.026 0.000 0.283 446 K C -0.843 175.444 176.600 -0.521 0.000 1.042 446 K CA 0.385 56.442 56.287 -0.384 0.000 0.958 446 K CB 0.462 32.854 32.500 -0.181 0.000 0.984 446 K HN 0.324 nan 8.250 nan 0.000 0.473 447 F N 0.253 120.238 119.950 0.058 0.000 2.662 447 F HA 0.263 4.774 4.527 -0.027 0.000 0.312 447 F C -0.440 175.430 175.800 0.117 0.000 1.113 447 F CA -1.303 56.745 58.000 0.080 0.000 0.951 447 F CB 1.447 40.513 39.000 0.110 0.000 1.344 447 F HN 0.356 nan 8.300 nan 0.000 0.462 448 W N 4.130 125.504 121.300 0.123 0.000 2.308 448 W HA 0.342 4.987 4.660 -0.026 0.000 0.311 448 W C -1.188 175.405 176.519 0.125 0.000 1.088 448 W CA -1.030 56.344 57.345 0.049 0.000 1.309 448 W CB 0.560 29.943 29.460 -0.128 0.000 1.229 448 W HN 0.398 nan 8.180 nan 0.000 0.427 449 N N 5.028 124.027 118.700 0.499 0.000 2.419 449 N HA 0.217 4.942 4.740 -0.026 0.000 0.264 449 N C -1.086 174.621 175.510 0.329 0.000 1.031 449 N CA -0.230 53.007 53.050 0.312 0.000 0.951 449 N CB 2.199 40.804 38.487 0.197 0.000 1.101 449 N HN 0.075 nan 8.380 nan 0.000 0.488 450 V N 2.288 122.319 119.914 0.194 0.000 2.304 450 V HA 0.080 4.184 4.120 -0.026 0.000 0.278 450 V C 0.025 176.155 176.094 0.061 0.000 1.018 450 V CA -0.855 61.526 62.300 0.136 0.000 0.814 450 V CB 1.324 33.176 31.823 0.049 0.000 1.021 450 V HN 0.517 nan 8.190 nan 0.000 0.440 451 D N 4.706 125.150 120.400 0.072 0.000 2.339 451 D HA 0.256 4.880 4.640 -0.026 0.000 0.241 451 D C 0.462 176.781 176.300 0.032 0.000 1.183 451 D CA -0.033 53.987 54.000 0.033 0.000 0.859 451 D CB 1.533 42.359 40.800 0.043 0.000 1.067 451 D HN 0.465 nan 8.370 nan 0.000 0.484 452 L N 3.794 125.019 121.223 0.004 0.000 2.769 452 L HA 0.155 4.479 4.340 -0.026 0.000 0.240 452 L C 1.932 178.808 176.870 0.010 0.000 1.163 452 L CA -0.134 54.737 54.840 0.051 0.000 0.962 452 L CB 0.255 42.374 42.059 0.100 0.000 1.258 452 L HN 0.182 nan 8.230 nan 0.000 0.513 453 K N 0.457 120.819 120.400 -0.064 0.000 2.280 453 K HA -0.077 4.227 4.320 -0.026 0.000 0.202 453 K C 0.713 177.280 176.600 -0.055 0.000 1.047 453 K CA 0.854 57.052 56.287 -0.150 0.000 0.942 453 K CB 0.211 32.651 32.500 -0.099 0.000 0.739 453 K HN 0.200 nan 8.250 nan 0.000 0.457 454 E N 0.408 120.631 120.200 0.040 0.000 2.651 454 E HA 0.088 4.422 4.350 -0.026 0.000 0.213 454 E C 0.088 176.776 176.600 0.147 0.000 1.028 454 E CA 0.105 56.564 56.400 0.098 0.000 1.183 454 E CB 0.750 30.501 29.700 0.086 0.000 1.188 454 E HN 0.133 nan 8.360 nan 0.000 0.444 455 K N 0.007 120.526 120.400 0.198 0.000 2.554 455 K HA 0.178 4.483 4.320 -0.026 0.000 0.211 455 K C 0.042 176.830 176.600 0.314 0.000 1.226 455 K CA -0.267 56.156 56.287 0.227 0.000 1.025 455 K CB 0.739 33.343 32.500 0.174 0.000 1.021 455 K HN -0.045 nan 8.250 nan 0.000 0.600 456 F N 1.780 121.757 119.950 0.046 0.000 2.484 456 F HA 0.231 4.743 4.527 -0.026 0.000 0.360 456 F C 0.926 176.904 175.800 0.297 0.000 1.101 456 F CA -0.148 57.911 58.000 0.098 0.000 1.251 456 F CB 1.175 40.115 39.000 -0.100 0.000 1.132 456 F HN -0.247 nan 8.300 nan 0.000 0.570 457 S N 3.117 119.065 115.700 0.414 0.000 2.569 457 S HA 0.547 5.002 4.470 -0.026 0.000 0.280 457 S C 0.249 174.967 174.600 0.197 0.000 1.111 457 S CA -0.660 57.738 58.200 0.330 0.000 0.887 457 S CB 1.129 64.465 63.200 0.228 0.000 1.095 457 S HN 0.661 nan 8.310 nan 0.000 0.476 458 L N 1.477 122.743 121.223 0.072 0.000 2.513 458 L HA 0.245 4.570 4.340 -0.026 0.000 0.222 458 L C -0.296 176.567 176.870 -0.012 0.000 1.096 458 L CA 0.354 55.099 54.840 -0.159 0.000 0.857 458 L CB 0.104 42.056 42.059 -0.178 0.000 1.026 458 L HN 0.636 nan 8.230 nan 0.000 0.469 459 D N 0.087 120.540 120.400 0.088 0.000 2.499 459 D HA 0.141 4.765 4.640 -0.026 0.000 0.225 459 D C 1.198 177.584 176.300 0.144 0.000 1.124 459 D CA -0.311 53.742 54.000 0.088 0.000 0.938 459 D CB 0.360 41.196 40.800 0.059 0.000 1.014 459 D HN 0.032 nan 8.370 nan 0.000 0.517 460 L N 0.309 121.615 121.223 0.137 0.000 2.079 460 L HA -0.201 4.124 4.340 -0.026 0.000 0.210 460 L C 1.890 178.850 176.870 0.149 0.000 1.081 460 L CA 1.454 56.401 54.840 0.178 0.000 0.752 460 L CB -0.497 41.671 42.059 0.181 0.000 0.896 460 L HN 0.309 nan 8.230 nan 0.000 0.433 461 D N -0.257 120.193 120.400 0.083 0.000 2.254 461 D HA -0.240 4.384 4.640 -0.026 0.000 0.201 461 D C 2.072 178.352 176.300 -0.033 0.000 0.998 461 D CA 1.113 55.129 54.000 0.028 0.000 0.885 461 D CB 0.172 40.977 40.800 0.008 0.000 0.915 461 D HN 0.282 nan 8.370 nan 0.000 0.460 462 Q N -1.090 118.650 119.800 -0.101 0.000 2.360 462 Q HA 0.061 4.385 4.340 -0.026 0.000 0.202 462 Q C -0.593 175.020 176.000 -0.645 0.000 0.915 462 Q CA 0.309 55.891 55.803 -0.369 0.000 0.943 462 Q CB 0.571 28.968 28.738 -0.568 0.000 1.064 462 Q HN 0.468 nan 8.270 nan 0.000 0.511 463 Y N -0.145 120.057 120.300 -0.163 0.000 2.462 463 Y HA 0.238 4.772 4.550 -0.027 0.000 0.346 463 Y C -1.546 174.329 175.900 -0.041 0.000 0.976 463 Y CA -2.402 55.586 58.100 -0.187 0.000 1.044 463 Y CB 1.452 39.564 38.460 -0.579 0.000 1.230 463 Y HN -0.168 nan 8.280 nan 0.000 0.455 464 P HA -0.266 nan 4.420 nan 0.000 0.214 464 P C 1.662 179.049 177.300 0.145 0.000 1.169 464 P CA 1.695 64.860 63.100 0.108 0.000 0.908 464 P CB 0.635 32.382 31.700 0.079 0.000 0.791 465 L N -0.702 120.632 121.223 0.185 0.000 2.083 465 L HA -0.073 4.251 4.340 -0.026 0.000 0.209 465 L C 2.632 179.678 176.870 0.293 0.000 1.083 465 L CA 1.934 56.873 54.840 0.164 0.000 0.752 465 L CB -1.202 40.877 42.059 0.033 0.000 0.899 465 L HN 0.037 nan 8.230 nan 0.000 0.433 466 G N -0.327 108.672 108.800 0.331 0.000 2.418 466 G HA2 -0.256 3.688 3.960 -0.026 0.000 0.217 466 G HA3 -0.256 3.688 3.960 -0.026 0.000 0.217 466 G C 1.593 176.639 174.900 0.244 0.000 1.158 466 G CA 0.560 45.840 45.100 0.300 0.000 0.771 466 G HN 0.354 nan 8.290 nan 0.000 0.545 467 R N 0.447 121.046 120.500 0.165 0.000 2.066 467 R HA 0.026 4.350 4.340 -0.026 0.000 0.232 467 R C 2.591 178.944 176.300 0.088 0.000 1.131 467 R CA 1.365 57.520 56.100 0.091 0.000 0.955 467 R CB -0.288 30.042 30.300 0.050 0.000 0.851 467 R HN 0.256 nan 8.270 nan 0.000 0.432 468 K N 0.099 120.590 120.400 0.151 0.000 2.152 468 K HA -0.172 4.132 4.320 -0.026 0.000 0.206 468 K C 1.845 178.523 176.600 0.129 0.000 1.048 468 K CA 1.432 57.827 56.287 0.180 0.000 0.933 468 K CB -0.244 32.426 32.500 0.284 0.000 0.721 468 K HN 0.093 nan 8.250 nan 0.000 0.447 469 F N 1.650 121.622 119.950 0.037 0.000 2.113 469 F HA -0.124 4.387 4.527 -0.027 0.000 0.297 469 F C 1.625 177.192 175.800 -0.390 0.000 1.103 469 F CA 1.240 59.026 58.000 -0.357 0.000 1.248 469 F CB -0.204 38.695 39.000 -0.169 0.000 0.999 469 F HN -0.132 nan 8.300 nan 0.000 0.475 470 L N -0.425 120.623 121.223 -0.291 0.000 2.079 470 L HA -0.236 4.088 4.340 -0.026 0.000 0.210 470 L C 2.324 178.975 176.870 -0.366 0.000 1.081 470 L CA 1.073 55.705 54.840 -0.348 0.000 0.752 470 L CB -0.961 41.034 42.059 -0.107 0.000 0.896 470 L HN 0.068 nan 8.230 nan 0.000 0.433 471 V N -0.582 119.171 119.914 -0.270 0.000 2.358 471 V HA -0.262 3.842 4.120 -0.026 0.000 0.246 471 V C 2.450 178.365 176.094 -0.299 0.000 1.047 471 V CA 1.745 63.917 62.300 -0.214 0.000 1.035 471 V CB -0.619 31.133 31.823 -0.118 0.000 0.658 471 V HN 0.526 nan 8.190 nan 0.000 0.452 472 Q N 0.368 119.903 119.800 -0.442 0.000 2.291 472 Q HA -0.118 4.207 4.340 -0.026 0.000 0.205 472 Q C 1.991 177.653 176.000 -0.564 0.000 0.970 472 Q CA 1.686 57.177 55.803 -0.520 0.000 0.876 472 Q CB -0.071 28.152 28.738 -0.859 0.000 0.935 472 Q HN 0.628 nan 8.270 nan 0.000 0.455 473 A N -0.870 121.546 122.820 -0.673 0.000 2.178 473 A HA 0.344 4.648 4.320 -0.026 0.000 0.211 473 A C 1.480 178.860 177.584 -0.340 0.000 1.157 473 A CA 1.250 52.935 52.037 -0.587 0.000 0.780 473 A CB 0.027 18.562 19.000 -0.775 0.000 0.828 473 A HN 0.562 nan 8.150 nan 0.000 0.476 474 G N -0.369 108.262 108.800 -0.282 0.000 3.349 474 G HA2 -0.215 3.730 3.960 -0.026 0.000 0.202 474 G HA3 -0.215 3.730 3.960 -0.026 0.000 0.202 474 G C 0.514 175.326 174.900 -0.146 0.000 1.588 474 G CA -0.204 44.789 45.100 -0.179 0.000 1.198 474 G HN 1.061 nan 8.290 nan 0.000 0.588 475 L N 0.000 121.140 121.223 -0.138 0.000 2.949 475 L HA 0.000 4.324 4.340 -0.026 0.000 0.249 475 L CA 0.000 54.780 54.840 -0.100 0.000 0.813 475 L CB 0.000 42.011 42.059 -0.080 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502