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 2rgl_1_A DATA FIRST_RESID 6 DATA SEQUENCE WLGGLSRAAF PKRFVFGTVT SAYQVEGMAA SGGRGPSIWD AFAHTPGNVA DATA SEQUENCE GNQNGDVATD QYHRYKEDVN LMKSLNFDAY RFSISWSRIF PDGEGRVNQE DATA SEQUENCE GVAYYNNLIN YLLQKGITPY VNLYHYDLPL ALEKKYGGWL NAKMADLFTE DATA SEQUENCE YADFCFKTFG NRVKHWFTFN EPRIVALLGY DQGTNPPKRC TKCAAGGNSA DATA SEQUENCE TEPYIVAHNF LLSHAAAVAR YRTKYQAAQQ GKVGIVLDFN WYEALSNSTE DATA SEQUENCE DQAAAQRARD FHIGWYLDPL INGHYPQIMQ DLVKDRLPKF TPEQARLVKG DATA SEQUENCE SADYIGINQY TASYMKGQQL MQQTPTSYSA DWQVTYVFAK NGKPIGPQAN DATA SEQUENCE SNWLYIVPWG MYGCVNYIKQ KYGNPTVVIT ENGMDQPANL SRDQYLRDTT DATA SEQUENCE RVHFYRSYLT QLKKAIDEGA NVAGYFAWSL LDNFEWLSGY TSKFGIVYVD DATA SEQUENCE FNTLERHPKA SAYWFRDMLK H 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 6 W HA 0.000 nan 4.660 nan 0.000 0.303 6 W C 0.000 176.780 176.519 0.435 0.000 1.175 6 W CA 0.000 57.501 57.345 0.260 0.000 1.226 6 W CB 0.000 29.557 29.460 0.161 0.000 1.126 7 L N 2.119 123.476 121.223 0.224 0.000 2.240 7 L HA 0.189 4.510 4.340 -0.031 0.000 0.211 7 L C 1.583 178.539 176.870 0.143 0.000 1.106 7 L CA 1.424 56.270 54.840 0.010 0.000 0.793 7 L CB -0.965 40.967 42.059 -0.212 0.000 0.927 7 L HN 0.619 nan 8.230 nan 0.000 0.446 8 G N 0.454 109.344 108.800 0.151 0.000 2.323 8 G HA2 -0.197 3.744 3.960 -0.031 0.000 0.292 8 G HA3 -0.197 3.744 3.960 -0.031 0.000 0.292 8 G C 0.986 175.921 174.900 0.059 0.000 1.040 8 G CA 0.503 45.671 45.100 0.114 0.000 0.942 8 G HN 0.708 nan 8.290 nan 0.000 0.506 9 G N -2.034 106.783 108.800 0.029 0.000 2.184 9 G HA2 -0.244 3.697 3.960 -0.031 0.000 0.264 9 G HA3 -0.244 3.697 3.960 -0.031 0.000 0.264 9 G C 0.481 175.356 174.900 -0.041 0.000 0.975 9 G CA 0.612 45.706 45.100 -0.011 0.000 0.642 9 G HN 1.365 nan 8.290 nan 0.000 0.536 10 L N 1.191 122.393 121.223 -0.036 0.000 2.350 10 L HA 0.680 5.001 4.340 -0.031 0.000 0.275 10 L C 0.832 177.623 176.870 -0.132 0.000 1.099 10 L CA 0.269 55.081 54.840 -0.046 0.000 0.808 10 L CB 1.583 43.673 42.059 0.052 0.000 1.149 10 L HN 0.618 nan 8.230 nan 0.000 0.442 11 S N 1.359 117.017 115.700 -0.070 0.000 2.656 11 S HA 0.337 4.788 4.470 -0.031 0.000 0.265 11 S C 0.260 174.872 174.600 0.020 0.000 1.132 11 S CA -1.049 57.076 58.200 -0.125 0.000 0.819 11 S CB 1.390 64.524 63.200 -0.110 0.000 1.119 11 S HN 0.566 nan 8.310 nan 0.000 0.476 12 R N 0.148 120.627 120.500 -0.036 0.000 2.152 12 R HA -0.012 4.309 4.340 -0.031 0.000 0.232 12 R C 2.344 178.737 176.300 0.155 0.000 1.117 12 R CA 1.447 57.607 56.100 0.100 0.000 0.981 12 R CB -0.807 29.503 30.300 0.017 0.000 0.870 12 R HN 0.762 nan 8.270 nan 0.000 0.451 13 A N 0.802 123.659 122.820 0.061 0.000 2.067 13 A HA -0.027 4.275 4.320 -0.031 0.000 0.219 13 A C 2.101 179.683 177.584 -0.003 0.000 1.158 13 A CA 1.451 53.508 52.037 0.034 0.000 0.661 13 A CB -0.227 18.773 19.000 0.001 0.000 0.801 13 A HN 0.364 nan 8.150 nan 0.000 0.452 14 A N -1.775 121.026 122.820 -0.033 0.000 2.238 14 A HA 0.495 4.797 4.320 -0.031 0.000 0.208 14 A C 0.305 177.591 177.584 -0.498 0.000 1.177 14 A CA 0.078 51.972 52.037 -0.237 0.000 0.804 14 A CB -0.224 18.596 19.000 -0.301 0.000 0.823 14 A HN 0.336 nan 8.150 nan 0.000 0.482 15 F N -0.971 118.934 119.950 -0.075 0.000 2.598 15 F HA 0.525 5.034 4.527 -0.031 0.000 0.327 15 F C -2.269 173.490 175.800 -0.069 0.000 1.057 15 F CA -2.650 55.240 58.000 -0.183 0.000 0.957 15 F CB 0.970 39.771 39.000 -0.332 0.000 1.278 15 F HN -0.184 nan 8.300 nan 0.000 0.484 16 P HA 0.029 nan 4.420 nan 0.000 0.269 16 P C -1.173 176.266 177.300 0.233 0.000 1.217 16 P CA -0.350 62.854 63.100 0.173 0.000 0.783 16 P CB 0.383 32.216 31.700 0.221 0.000 0.898 17 K N 2.766 123.271 120.400 0.175 0.000 2.448 17 K HA 0.091 4.392 4.320 -0.031 0.000 0.278 17 K C 0.801 177.516 176.600 0.191 0.000 1.009 17 K CA 0.313 56.699 56.287 0.165 0.000 0.995 17 K CB -0.090 32.480 32.500 0.118 0.000 0.917 17 K HN 0.313 nan 8.250 nan 0.000 0.481 18 R N 0.242 120.856 120.500 0.190 0.000 3.994 18 R HA -0.223 4.098 4.340 -0.031 0.000 0.403 18 R C -0.172 176.236 176.300 0.181 0.000 1.126 18 R CA 0.454 56.655 56.100 0.168 0.000 1.143 18 R CB -2.853 27.524 30.300 0.129 0.000 1.695 18 R HN 0.641 nan 8.270 nan 0.000 0.555 19 F N 1.282 121.280 119.950 0.080 0.000 2.608 19 F HA 0.117 4.625 4.527 -0.031 0.000 0.380 19 F C 0.834 176.585 175.800 -0.082 0.000 1.083 19 F CA 0.120 58.116 58.000 -0.007 0.000 1.266 19 F CB 0.673 39.678 39.000 0.009 0.000 1.076 19 F HN -0.168 nan 8.300 nan 0.000 0.574 20 V N 7.688 127.217 119.914 -0.642 0.000 2.432 20 V HA 0.194 4.295 4.120 -0.031 0.000 0.275 20 V C -0.373 175.261 176.094 -0.767 0.000 1.043 20 V CA -0.424 61.576 62.300 -0.501 0.000 0.925 20 V CB 0.703 32.260 31.823 -0.444 0.000 0.985 20 V HN 0.510 nan 8.190 nan 0.000 0.466 21 F N 3.090 122.851 119.950 -0.314 0.000 2.444 21 F HA 0.800 5.308 4.527 -0.032 0.000 0.342 21 F C 0.746 176.353 175.800 -0.322 0.000 1.121 21 F CA -0.111 57.735 58.000 -0.255 0.000 0.997 21 F CB 2.060 41.032 39.000 -0.046 0.000 1.130 21 F HN 0.628 nan 8.300 nan 0.000 0.454 22 G N 0.673 109.152 108.800 -0.535 0.000 2.866 22 G HA2 0.653 4.594 3.960 -0.031 0.000 0.289 22 G HA3 0.653 4.594 3.960 -0.031 0.000 0.289 22 G C -1.168 173.404 174.900 -0.547 0.000 1.396 22 G CA -0.738 44.038 45.100 -0.540 0.000 0.848 22 G HN 0.592 nan 8.290 nan 0.000 0.515 23 T N -2.952 111.346 114.554 -0.426 0.000 2.926 23 T HA 0.771 5.102 4.350 -0.031 0.000 0.289 23 T C -0.847 173.931 174.700 0.131 0.000 1.054 23 T CA -0.741 61.165 62.100 -0.324 0.000 1.015 23 T CB 1.771 70.270 68.868 -0.615 0.000 1.167 23 T HN 0.832 nan 8.240 nan 0.000 0.526 24 V N 1.383 121.318 119.914 0.036 0.000 2.789 24 V HA 0.835 4.936 4.120 -0.031 0.000 0.311 24 V C 0.241 176.241 176.094 -0.156 0.000 1.073 24 V CA -0.724 61.605 62.300 0.048 0.000 0.921 24 V CB 1.705 33.678 31.823 0.251 0.000 1.009 24 V HN 1.406 nan 8.190 nan 0.000 0.426 25 T N -0.420 114.080 114.554 -0.090 0.000 2.804 25 T HA 0.843 5.175 4.350 -0.031 0.000 0.290 25 T C -0.351 174.412 174.700 0.104 0.000 1.099 25 T CA -0.363 61.651 62.100 -0.144 0.000 1.011 25 T CB 1.975 70.839 68.868 -0.006 0.000 1.291 25 T HN 1.108 nan 8.240 nan 0.000 0.523 26 S N -0.575 115.184 115.700 0.098 0.000 2.599 26 S HA 0.752 5.203 4.470 -0.031 0.000 0.294 26 S C 1.454 176.110 174.600 0.093 0.000 1.094 26 S CA -0.355 57.808 58.200 -0.062 0.000 0.931 26 S CB 1.330 64.123 63.200 -0.679 0.000 1.093 26 S HN 1.338 nan 8.310 nan 0.000 0.488 27 A N 1.355 124.293 122.820 0.197 0.000 1.849 27 A HA -0.076 4.225 4.320 -0.031 0.000 0.217 27 A C 1.902 179.623 177.584 0.230 0.000 1.202 27 A CA 2.032 54.244 52.037 0.293 0.000 0.629 27 A CB -1.753 17.486 19.000 0.399 0.000 0.834 27 A HN 1.110 nan 8.150 nan 0.000 0.447 28 Y N 0.687 121.070 120.300 0.138 0.000 2.274 28 Y HA -0.209 4.323 4.550 -0.030 0.000 0.290 28 Y C 2.537 178.388 175.900 -0.081 0.000 1.145 28 Y CA 2.191 60.327 58.100 0.060 0.000 1.203 28 Y CB -0.298 38.253 38.460 0.152 0.000 0.984 28 Y HN 0.484 nan 8.280 nan 0.000 0.533 29 Q N -1.220 118.514 119.800 -0.111 0.000 2.230 29 Q HA -0.067 4.254 4.340 -0.031 0.000 0.202 29 Q C 1.982 177.942 176.000 -0.067 0.000 0.963 29 Q CA 1.732 57.423 55.803 -0.185 0.000 0.866 29 Q CB 0.140 28.772 28.738 -0.177 0.000 0.931 29 Q HN 0.555 nan 8.270 nan 0.000 0.452 30 V N -4.582 115.319 119.914 -0.022 0.000 3.371 30 V HA 0.113 4.214 4.120 -0.031 0.000 0.246 30 V C 1.548 177.656 176.094 0.024 0.000 1.303 30 V CA 0.109 62.426 62.300 0.028 0.000 1.156 30 V CB 0.036 31.890 31.823 0.051 0.000 0.929 30 V HN 0.019 nan 8.190 nan 0.000 0.459 31 E N 1.779 121.994 120.200 0.026 0.000 2.058 31 E HA 0.203 4.534 4.350 -0.031 0.000 0.194 31 E C 1.565 178.130 176.600 -0.059 0.000 0.997 31 E CA 1.410 57.826 56.400 0.026 0.000 0.801 31 E CB -0.455 29.285 29.700 0.065 0.000 0.746 31 E HN 0.913 nan 8.360 nan 0.000 0.450 32 G N 0.869 109.593 108.800 -0.127 0.000 2.601 32 G HA2 -0.339 3.602 3.960 -0.031 0.000 0.252 32 G HA3 -0.339 3.602 3.960 -0.031 0.000 0.252 32 G C 0.202 174.959 174.900 -0.237 0.000 1.294 32 G CA -0.072 44.926 45.100 -0.170 0.000 0.912 32 G HN 0.199 nan 8.290 nan 0.000 0.574 33 M N -1.693 117.735 119.600 -0.287 0.000 2.210 33 M HA -0.271 4.190 4.480 -0.031 0.000 0.198 33 M C 1.854 177.992 176.300 -0.270 0.000 0.319 33 M CA 1.492 56.552 55.300 -0.401 0.000 0.399 33 M CB -2.536 29.510 32.600 -0.922 0.000 1.227 33 M HN 2.020 nan 8.290 nan 0.000 0.931 34 A N -0.354 122.393 122.820 -0.122 0.000 1.969 34 A HA 0.249 4.551 4.320 -0.031 0.000 0.218 34 A C 1.698 179.288 177.584 0.010 0.000 1.169 34 A CA 1.877 53.919 52.037 0.009 0.000 0.635 34 A CB 0.002 19.073 19.000 0.119 0.000 0.810 34 A HN 0.996 nan 8.150 nan 0.000 0.445 35 A N -0.834 121.966 122.820 -0.034 0.000 2.676 35 A HA 0.637 4.938 4.320 -0.031 0.000 0.297 35 A C 0.237 177.782 177.584 -0.065 0.000 1.132 35 A CA 0.114 52.131 52.037 -0.034 0.000 0.972 35 A CB 0.123 19.107 19.000 -0.026 0.000 1.197 35 A HN 0.224 nan 8.150 nan 0.000 0.524 36 S N -1.950 113.676 115.700 -0.123 0.000 2.697 36 S HA 0.667 5.119 4.470 -0.031 0.000 0.289 36 S C 0.871 175.351 174.600 -0.200 0.000 1.149 36 S CA 0.010 58.121 58.200 -0.147 0.000 0.850 36 S CB 1.421 64.515 63.200 -0.178 0.000 1.151 36 S HN 1.618 nan 8.310 nan 0.000 0.491 37 G N -0.028 108.681 108.800 -0.151 0.000 2.203 37 G HA2 0.034 3.975 3.960 -0.031 0.000 0.263 37 G HA3 0.034 3.975 3.960 -0.031 0.000 0.263 37 G C 1.132 176.018 174.900 -0.023 0.000 1.012 37 G CA 0.893 45.932 45.100 -0.100 0.000 0.749 37 G HN 2.089 nan 8.290 nan 0.000 0.512 38 G N -1.146 107.644 108.800 -0.017 0.000 2.205 38 G HA2 -0.299 3.642 3.960 -0.031 0.000 0.261 38 G HA3 -0.299 3.642 3.960 -0.031 0.000 0.261 38 G C 0.534 175.448 174.900 0.024 0.000 0.980 38 G CA 1.177 46.286 45.100 0.014 0.000 0.632 38 G HN 1.425 nan 8.290 nan 0.000 0.533 39 R N 1.186 121.691 120.500 0.010 0.000 2.538 39 R HA 0.432 4.753 4.340 -0.031 0.000 0.282 39 R C 1.095 177.422 176.300 0.045 0.000 1.009 39 R CA 0.685 56.814 56.100 0.047 0.000 1.063 39 R CB -0.043 30.277 30.300 0.033 0.000 0.945 39 R HN 0.383 nan 8.270 nan 0.000 0.414 40 G N 4.587 113.427 108.800 0.067 0.000 2.451 40 G HA2 0.366 4.307 3.960 -0.031 0.000 0.303 40 G HA3 0.366 4.307 3.960 -0.031 0.000 0.303 40 G C -2.412 172.520 174.900 0.054 0.000 1.166 40 G CA -1.363 43.764 45.100 0.046 0.000 0.884 40 G HN 0.549 nan 8.290 nan 0.000 0.514 41 P HA 0.141 nan 4.420 nan 0.000 0.271 41 P C 0.149 177.472 177.300 0.039 0.000 1.218 41 P CA -0.108 63.015 63.100 0.039 0.000 0.780 41 P CB 1.387 33.090 31.700 0.004 0.000 0.901 42 S N 1.937 117.676 115.700 0.065 0.000 2.730 42 S HA 0.307 4.758 4.470 -0.031 0.000 0.284 42 S C 1.663 176.294 174.600 0.052 0.000 1.153 42 S CA -0.762 57.475 58.200 0.061 0.000 0.995 42 S CB 0.296 63.558 63.200 0.104 0.000 1.058 42 S HN 0.502 nan 8.310 nan 0.000 0.552 43 I N -2.866 117.739 120.570 0.058 0.000 2.423 43 I HA -0.027 4.125 4.170 -0.031 0.000 0.254 43 I C 1.751 177.862 176.117 -0.009 0.000 1.151 43 I CA 1.142 62.453 61.300 0.018 0.000 1.421 43 I CB -0.406 37.598 38.000 0.007 0.000 1.079 43 I HN 0.638 nan 8.210 nan 0.000 0.431 44 W N 2.216 123.475 121.300 -0.067 0.000 2.476 44 W HA -0.041 4.600 4.660 -0.032 0.000 0.281 44 W C 1.984 178.469 176.519 -0.058 0.000 1.230 44 W CA 1.370 58.657 57.345 -0.098 0.000 1.287 44 W CB -0.125 29.185 29.460 -0.250 0.000 1.108 44 W HN 0.180 nan 8.180 nan 0.000 0.567 45 D N -0.102 120.361 120.400 0.104 0.000 2.104 45 D HA -0.232 4.389 4.640 -0.031 0.000 0.194 45 D C 2.265 178.729 176.300 0.273 0.000 0.994 45 D CA 2.149 56.300 54.000 0.251 0.000 0.830 45 D CB -0.590 40.303 40.800 0.156 0.000 0.959 45 D HN 0.080 nan 8.370 nan 0.000 0.452 46 A N 0.050 122.952 122.820 0.136 0.000 1.898 46 A HA -0.135 4.166 4.320 -0.031 0.000 0.216 46 A C 2.023 179.679 177.584 0.119 0.000 1.181 46 A CA 0.944 53.037 52.037 0.094 0.000 0.620 46 A CB -1.026 17.993 19.000 0.032 0.000 0.819 46 A HN 0.301 nan 8.150 nan 0.000 0.442 47 F N 0.983 120.885 119.950 -0.080 0.000 2.095 47 F HA -0.112 4.396 4.527 -0.032 0.000 0.298 47 F C 2.501 178.284 175.800 -0.028 0.000 1.104 47 F CA 1.609 59.498 58.000 -0.185 0.000 1.232 47 F CB -0.285 38.374 39.000 -0.567 0.000 0.987 47 F HN 0.236 nan 8.300 nan 0.000 0.475 48 A N -1.244 121.790 122.820 0.358 0.000 2.015 48 A HA -0.193 4.108 4.320 -0.031 0.000 0.219 48 A C 1.548 179.203 177.584 0.119 0.000 1.163 48 A CA 1.714 53.983 52.037 0.387 0.000 0.646 48 A CB -1.166 18.210 19.000 0.627 0.000 0.806 48 A HN 0.626 nan 8.150 nan 0.000 0.448 49 H N -0.683 118.444 119.070 0.095 0.000 2.539 49 H HA 0.126 4.662 4.556 -0.033 0.000 0.267 49 H C -0.046 175.273 175.328 -0.016 0.000 0.982 49 H CA 0.859 56.936 56.048 0.048 0.000 1.146 49 H CB 0.131 29.924 29.762 0.053 0.000 1.382 49 H HN 0.264 nan 8.280 nan 0.000 0.577 50 T N 3.198 117.748 114.554 -0.006 0.000 2.729 50 T HA 0.156 4.487 4.350 -0.031 0.000 0.296 50 T C -2.402 172.233 174.700 -0.109 0.000 0.928 50 T CA -1.528 60.521 62.100 -0.086 0.000 1.045 50 T CB 1.129 69.886 68.868 -0.184 0.000 0.902 50 T HN 0.037 nan 8.240 nan 0.000 0.500 51 P HA 0.148 nan 4.420 nan 0.000 0.263 51 P C 1.136 178.390 177.300 -0.076 0.000 1.175 51 P CA 0.953 64.023 63.100 -0.050 0.000 0.761 51 P CB 0.253 31.936 31.700 -0.029 0.000 0.794 52 G N 2.989 111.754 108.800 -0.058 0.000 2.225 52 G HA2 -0.309 3.632 3.960 -0.031 0.000 0.254 52 G HA3 -0.309 3.632 3.960 -0.031 0.000 0.254 52 G C 1.315 176.160 174.900 -0.092 0.000 0.988 52 G CA 0.257 45.322 45.100 -0.059 0.000 0.625 52 G HN 0.465 nan 8.290 nan 0.000 0.527 53 N N -0.081 118.508 118.700 -0.185 0.000 2.216 53 N HA 0.139 4.860 4.740 -0.031 0.000 0.183 53 N C 0.924 176.408 175.510 -0.043 0.000 1.017 53 N CA 1.538 54.387 53.050 -0.335 0.000 0.861 53 N CB 0.101 38.008 38.487 -0.968 0.000 0.986 53 N HN 0.462 nan 8.380 nan 0.000 0.428 54 V N 0.395 120.351 119.914 0.069 0.000 2.769 54 V HA 0.598 4.699 4.120 -0.031 0.000 0.312 54 V C -0.200 175.967 176.094 0.122 0.000 1.061 54 V CA -1.621 60.804 62.300 0.209 0.000 0.931 54 V CB 1.611 33.670 31.823 0.394 0.000 1.010 54 V HN 0.179 nan 8.190 nan 0.000 0.433 55 A N 2.524 125.402 122.820 0.097 0.000 2.580 55 A HA 0.427 4.728 4.320 -0.031 0.000 0.244 55 A C 1.531 179.163 177.584 0.080 0.000 1.045 55 A CA 0.872 52.947 52.037 0.065 0.000 0.761 55 A CB -0.881 18.140 19.000 0.035 0.000 0.962 55 A HN 2.382 nan 8.150 nan 0.000 0.512 56 G N 2.545 111.384 108.800 0.065 0.000 2.187 56 G HA2 -0.294 3.647 3.960 -0.031 0.000 0.261 56 G HA3 -0.294 3.647 3.960 -0.031 0.000 0.261 56 G C 0.414 175.356 174.900 0.070 0.000 1.000 56 G CA 0.680 45.820 45.100 0.067 0.000 0.718 56 G HN 1.673 nan 8.290 nan 0.000 0.519 57 N N -1.353 117.387 118.700 0.067 0.000 2.714 57 N HA -0.154 4.567 4.740 -0.031 0.000 0.250 57 N C 0.626 176.181 175.510 0.076 0.000 1.117 57 N CA 1.865 54.947 53.050 0.053 0.000 0.719 57 N CB -0.621 37.879 38.487 0.021 0.000 1.081 57 N HN 0.770 nan 8.380 nan 0.000 0.557 58 Q N 0.756 120.652 119.800 0.160 0.000 2.317 58 Q HA 0.407 4.728 4.340 -0.031 0.000 0.229 58 Q C 1.059 177.227 176.000 0.279 0.000 0.984 58 Q CA -0.016 55.930 55.803 0.238 0.000 0.911 58 Q CB 1.234 30.201 28.738 0.382 0.000 1.217 58 Q HN 0.640 nan 8.270 nan 0.000 0.501 59 N N -2.531 116.245 118.700 0.126 0.000 2.972 59 N HA 0.364 5.085 4.740 -0.031 0.000 0.262 59 N C -0.220 174.925 175.510 -0.609 0.000 1.478 59 N CA -0.736 52.184 53.050 -0.217 0.000 0.841 59 N CB 0.811 39.157 38.487 -0.234 0.000 1.512 59 N HN 0.498 nan 8.380 nan 0.000 0.548 60 G N -0.623 107.639 108.800 -0.896 0.000 3.518 60 G HA2 0.045 3.986 3.960 -0.031 0.000 0.273 60 G HA3 0.045 3.986 3.960 -0.031 0.000 0.273 60 G C 0.177 174.758 174.900 -0.531 0.000 1.199 60 G CA -0.105 44.322 45.100 -1.121 0.000 0.899 60 G HN 0.518 nan 8.290 nan 0.000 0.533 61 D N 0.404 120.689 120.400 -0.191 0.000 2.116 61 D HA -0.132 4.489 4.640 -0.031 0.000 0.193 61 D C 2.445 178.684 176.300 -0.102 0.000 0.998 61 D CA 1.176 55.144 54.000 -0.053 0.000 0.836 61 D CB 0.228 41.051 40.800 0.039 0.000 0.951 61 D HN 0.271 nan 8.370 nan 0.000 0.449 62 V N -0.458 119.397 119.914 -0.098 0.000 2.908 62 V HA 0.326 4.427 4.120 -0.031 0.000 0.240 62 V C 1.354 177.412 176.094 -0.060 0.000 1.117 62 V CA 0.656 62.911 62.300 -0.075 0.000 1.133 62 V CB -0.130 31.664 31.823 -0.049 0.000 0.857 62 V HN 0.356 nan 8.190 nan 0.000 0.478 63 A N 1.466 124.269 122.820 -0.029 0.000 5.391 63 A HA -0.431 3.870 4.320 -0.031 0.000 0.315 63 A C 1.739 179.444 177.584 0.200 0.000 1.874 63 A CA 2.746 54.853 52.037 0.118 0.000 0.714 63 A CB -2.159 16.822 19.000 -0.031 0.000 1.335 63 A HN 1.124 nan 8.150 nan 0.000 0.382 64 T N -2.581 112.078 114.554 0.175 0.000 3.107 64 T HA 0.375 4.706 4.350 -0.031 0.000 0.249 64 T C 0.523 175.227 174.700 0.006 0.000 1.096 64 T CA 1.556 63.708 62.100 0.087 0.000 1.012 64 T CB -0.061 68.829 68.868 0.037 0.000 0.977 64 T HN 1.887 nan 8.240 nan 0.000 0.527 65 D N 0.997 121.403 120.400 0.010 0.000 2.751 65 D HA -0.223 4.399 4.640 -0.031 0.000 0.233 65 D C 0.747 177.066 176.300 0.032 0.000 1.149 65 D CA 1.000 55.002 54.000 0.005 0.000 0.682 65 D CB -1.558 39.259 40.800 0.029 0.000 1.068 65 D HN 0.744 nan 8.370 nan 0.000 0.429 66 Q N -1.192 118.634 119.800 0.043 0.000 2.181 66 Q HA -0.231 4.090 4.340 -0.031 0.000 0.205 66 Q C 1.860 177.947 176.000 0.145 0.000 0.980 66 Q CA 1.381 57.238 55.803 0.090 0.000 0.862 66 Q CB -0.197 28.610 28.738 0.115 0.000 0.905 66 Q HN 0.722 nan 8.270 nan 0.000 0.429 67 Y N 0.143 120.364 120.300 -0.131 0.000 2.139 67 Y HA -0.325 4.201 4.550 -0.039 0.000 0.282 67 Y C 1.425 177.262 175.900 -0.105 0.000 1.179 67 Y CA 2.547 60.406 58.100 -0.401 0.000 1.161 67 Y CB -0.069 37.967 38.460 -0.706 0.000 0.970 67 Y HN 0.358 nan 8.280 nan 0.000 0.511 68 H N -2.000 117.177 119.070 0.179 0.000 2.595 68 H HA 0.243 4.795 4.556 -0.006 0.000 0.265 68 H C 1.278 176.611 175.328 0.008 0.000 0.953 68 H CA 0.172 56.286 56.048 0.111 0.000 1.197 68 H CB 0.344 30.155 29.762 0.083 0.000 1.438 68 H HN 0.154 nan 8.280 nan 0.000 0.531 69 R N 0.607 121.173 120.500 0.110 0.000 2.509 69 R HA 0.033 4.354 4.340 -0.031 0.000 0.300 69 R C 0.727 176.957 176.300 -0.116 0.000 0.985 69 R CA -0.122 55.951 56.100 -0.045 0.000 1.092 69 R CB 0.130 30.407 30.300 -0.040 0.000 1.237 69 R HN 0.445 nan 8.270 nan 0.000 0.546 70 Y N 0.640 120.895 120.300 -0.075 0.000 2.256 70 Y HA -0.095 4.436 4.550 -0.032 0.000 0.288 70 Y C 1.484 177.286 175.900 -0.163 0.000 1.155 70 Y CA 0.863 58.900 58.100 -0.104 0.000 1.203 70 Y CB -0.281 38.124 38.460 -0.091 0.000 0.980 70 Y HN -0.197 nan 8.280 nan 0.000 0.530 71 K N 0.513 120.382 120.400 -0.885 0.000 2.097 71 K HA -0.182 4.119 4.320 -0.031 0.000 0.205 71 K C 2.135 178.553 176.600 -0.305 0.000 1.050 71 K CA 1.384 57.196 56.287 -0.792 0.000 0.938 71 K CB -0.225 31.534 32.500 -1.235 0.000 0.718 71 K HN 0.538 nan 8.250 nan 0.000 0.442 72 E N 1.320 121.359 120.200 -0.268 0.000 2.058 72 E HA -0.235 4.096 4.350 -0.031 0.000 0.194 72 E C 1.243 177.777 176.600 -0.110 0.000 0.997 72 E CA 1.584 57.894 56.400 -0.151 0.000 0.801 72 E CB 0.122 29.733 29.700 -0.148 0.000 0.746 72 E HN 0.200 nan 8.360 nan 0.000 0.450 73 D N -0.099 120.228 120.400 -0.122 0.000 2.144 73 D HA -0.118 4.503 4.640 -0.031 0.000 0.200 73 D C 2.077 178.282 176.300 -0.158 0.000 0.978 73 D CA 0.773 54.690 54.000 -0.139 0.000 0.833 73 D CB -0.161 40.556 40.800 -0.139 0.000 0.961 73 D HN 0.099 nan 8.370 nan 0.000 0.470 74 V N 1.595 121.453 119.914 -0.093 0.000 2.343 74 V HA -0.225 3.876 4.120 -0.031 0.000 0.247 74 V C 2.008 178.108 176.094 0.009 0.000 1.051 74 V CA 1.413 63.690 62.300 -0.038 0.000 1.036 74 V CB -0.483 31.451 31.823 0.184 0.000 0.654 74 V HN 0.128 nan 8.190 nan 0.000 0.451 75 N N 0.081 118.823 118.700 0.070 0.000 2.104 75 N HA -0.155 4.566 4.740 -0.031 0.000 0.190 75 N C 1.598 177.113 175.510 0.007 0.000 1.024 75 N CA 1.230 54.309 53.050 0.048 0.000 0.853 75 N CB -0.539 37.979 38.487 0.051 0.000 1.008 75 N HN 0.342 nan 8.380 nan 0.000 0.424 76 L N 1.553 122.761 121.223 -0.024 0.000 2.027 76 L HA -0.044 4.277 4.340 -0.031 0.000 0.206 76 L C 2.236 179.105 176.870 -0.002 0.000 1.074 76 L CA 1.455 56.279 54.840 -0.026 0.000 0.745 76 L CB -0.779 41.240 42.059 -0.066 0.000 0.898 76 L HN 0.271 nan 8.230 nan 0.000 0.433 77 M N -1.820 117.755 119.600 -0.042 0.000 2.175 77 M HA -0.202 4.259 4.480 -0.031 0.000 0.264 77 M C 2.260 178.640 176.300 0.134 0.000 1.063 77 M CA 2.045 57.360 55.300 0.025 0.000 1.119 77 M CB -0.826 31.676 32.600 -0.163 0.000 1.377 77 M HN 0.153 nan 8.290 nan 0.000 0.415 78 K N 1.350 121.783 120.400 0.054 0.000 2.057 78 K HA -0.136 4.165 4.320 -0.031 0.000 0.207 78 K C 2.212 178.850 176.600 0.063 0.000 1.049 78 K CA 1.949 58.271 56.287 0.059 0.000 0.931 78 K CB -0.156 32.351 32.500 0.012 0.000 0.714 78 K HN 0.577 nan 8.250 nan 0.000 0.440 79 S N 0.491 116.223 115.700 0.053 0.000 2.469 79 S HA -0.086 4.365 4.470 -0.031 0.000 0.238 79 S C 1.619 176.254 174.600 0.057 0.000 0.998 79 S CA 0.779 59.012 58.200 0.055 0.000 0.957 79 S CB -0.288 62.946 63.200 0.056 0.000 0.764 79 S HN 0.354 nan 8.310 nan 0.000 0.514 80 L N 0.833 122.097 121.223 0.069 0.000 2.628 80 L HA 0.309 4.630 4.340 -0.031 0.000 0.229 80 L C 0.283 177.031 176.870 -0.203 0.000 1.137 80 L CA -0.180 54.669 54.840 0.015 0.000 0.909 80 L CB -0.619 41.542 42.059 0.170 0.000 1.137 80 L HN 0.201 nan 8.230 nan 0.000 0.470 81 N N -1.020 117.619 118.700 -0.102 0.000 2.850 81 N HA -0.189 4.532 4.740 -0.031 0.000 0.249 81 N C -0.169 175.191 175.510 -0.250 0.000 1.060 81 N CA 0.782 53.734 53.050 -0.163 0.000 0.825 81 N CB -1.611 36.700 38.487 -0.293 0.000 1.132 81 N HN 0.191 nan 8.380 nan 0.000 0.564 82 F N 1.246 121.176 119.950 -0.033 0.000 2.450 82 F HA 0.125 4.633 4.527 -0.032 0.000 0.339 82 F C 1.978 177.792 175.800 0.025 0.000 1.146 82 F CA -0.029 57.947 58.000 -0.040 0.000 1.267 82 F CB 0.560 39.504 39.000 -0.095 0.000 1.178 82 F HN -0.114 nan 8.300 nan 0.000 0.585 83 D N 0.806 121.336 120.400 0.217 0.000 2.355 83 D HA 0.249 4.870 4.640 -0.031 0.000 0.206 83 D C 0.280 176.653 176.300 0.122 0.000 1.010 83 D CA 0.570 54.660 54.000 0.151 0.000 0.875 83 D CB 0.507 41.373 40.800 0.111 0.000 0.966 83 D HN 0.413 nan 8.370 nan 0.000 0.512 84 A N -0.010 122.870 122.820 0.100 0.000 2.609 84 A HA 0.527 4.829 4.320 -0.031 0.000 0.291 84 A C -2.118 175.633 177.584 0.280 0.000 1.096 84 A CA -0.618 51.514 52.037 0.157 0.000 0.684 84 A CB 1.925 20.924 19.000 -0.002 0.000 1.282 84 A HN 0.017 nan 8.150 nan 0.000 0.412 85 Y N 0.796 121.259 120.300 0.273 0.000 2.331 85 Y HA 0.591 5.122 4.550 -0.032 0.000 0.326 85 Y C -0.212 175.915 175.900 0.377 0.000 1.020 85 Y CA -0.875 57.389 58.100 0.274 0.000 1.136 85 Y CB 1.423 40.010 38.460 0.212 0.000 1.157 85 Y HN 0.795 nan 8.280 nan 0.000 0.444 86 R N 7.272 127.816 120.500 0.072 0.000 2.202 86 R HA 0.545 4.866 4.340 -0.031 0.000 0.334 86 R C -1.571 174.491 176.300 -0.397 0.000 1.036 86 R CA -0.225 55.743 56.100 -0.220 0.000 0.878 86 R CB 0.198 30.220 30.300 -0.464 0.000 1.067 86 R HN 0.572 nan 8.270 nan 0.000 0.457 87 F N 0.876 120.551 119.950 -0.457 0.000 2.650 87 F HA 0.641 5.151 4.527 -0.028 0.000 0.320 87 F C -1.060 174.681 175.800 -0.097 0.000 1.091 87 F CA -1.130 56.641 58.000 -0.382 0.000 0.962 87 F CB 1.421 40.110 39.000 -0.519 0.000 1.363 87 F HN 0.397 nan 8.300 nan 0.000 0.482 88 S N 1.139 116.919 115.700 0.133 0.000 2.568 88 S HA 0.752 5.203 4.470 -0.031 0.000 0.302 88 S C -0.910 173.825 174.600 0.226 0.000 1.082 88 S CA -0.754 57.506 58.200 0.100 0.000 1.009 88 S CB 1.438 64.762 63.200 0.206 0.000 1.069 88 S HN 0.719 nan 8.310 nan 0.000 0.500 89 I N 2.482 123.075 120.570 0.037 0.000 2.342 89 I HA 0.248 4.399 4.170 -0.031 0.000 0.291 89 I C 0.594 176.843 176.117 0.220 0.000 1.010 89 I CA -0.357 60.846 61.300 -0.161 0.000 1.308 89 I CB 1.674 39.476 38.000 -0.331 0.000 1.400 89 I HN 0.761 nan 8.210 nan 0.000 0.488 90 S N 6.721 122.640 115.700 0.364 0.000 2.430 90 S HA -0.009 4.442 4.470 -0.031 0.000 0.282 90 S C 0.882 175.765 174.600 0.472 0.000 1.186 90 S CA -0.405 58.064 58.200 0.448 0.000 1.060 90 S CB 0.219 63.707 63.200 0.479 0.000 0.966 90 S HN 0.699 nan 8.310 nan 0.000 0.501 91 W N 4.847 126.252 121.300 0.176 0.000 2.318 91 W HA -0.191 4.449 4.660 -0.033 0.000 0.313 91 W C 2.292 178.845 176.519 0.057 0.000 1.221 91 W CA 2.196 59.468 57.345 -0.122 0.000 1.266 91 W CB -1.283 27.984 29.460 -0.322 0.000 1.150 91 W HN 0.864 nan 8.180 nan 0.000 0.496 92 S N -0.222 115.680 115.700 0.336 0.000 2.522 92 S HA -0.082 4.369 4.470 -0.031 0.000 0.227 92 S C 1.917 176.661 174.600 0.239 0.000 0.986 92 S CA 0.900 59.228 58.200 0.213 0.000 0.929 92 S CB -0.369 62.892 63.200 0.101 0.000 0.769 92 S HN 0.395 nan 8.310 nan 0.000 0.529 93 R N 0.422 121.113 120.500 0.318 0.000 2.119 93 R HA 0.123 4.444 4.340 -0.031 0.000 0.222 93 R C 1.630 178.115 176.300 0.309 0.000 1.088 93 R CA 1.013 57.302 56.100 0.315 0.000 0.984 93 R CB -0.096 30.460 30.300 0.427 0.000 0.884 93 R HN 0.385 nan 8.270 nan 0.000 0.447 94 I N -0.287 120.492 120.570 0.349 0.000 2.296 94 I HA -0.049 4.102 4.170 -0.031 0.000 0.242 94 I C 0.336 176.339 176.117 -0.190 0.000 1.087 94 I CA 1.119 62.510 61.300 0.152 0.000 1.393 94 I CB -0.436 37.746 38.000 0.304 0.000 1.093 94 I HN -0.055 nan 8.210 nan 0.000 0.421 95 F N 1.723 121.790 119.950 0.194 0.000 2.359 95 F HA 0.350 4.859 4.527 -0.030 0.000 0.370 95 F C -1.672 174.176 175.800 0.079 0.000 1.077 95 F CA -1.762 56.308 58.000 0.116 0.000 1.136 95 F CB 0.793 39.903 39.000 0.184 0.000 1.387 95 F HN -0.145 nan 8.300 nan 0.000 0.468 96 P HA -0.157 nan 4.420 nan 0.000 0.219 96 P C 0.595 177.933 177.300 0.064 0.000 1.146 96 P CA 1.457 64.619 63.100 0.103 0.000 0.808 96 P CB 0.292 32.033 31.700 0.069 0.000 0.779 97 D N -2.522 117.928 120.400 0.083 0.000 2.369 97 D HA 0.154 4.775 4.640 -0.031 0.000 0.211 97 D C 1.593 177.876 176.300 -0.028 0.000 1.077 97 D CA 0.722 54.737 54.000 0.025 0.000 0.842 97 D CB 0.119 40.944 40.800 0.042 0.000 0.947 97 D HN 0.137 nan 8.370 nan 0.000 0.509 98 G N 1.881 110.666 108.800 -0.025 0.000 2.234 98 G HA2 -0.277 3.664 3.960 -0.031 0.000 0.260 98 G HA3 -0.277 3.664 3.960 -0.031 0.000 0.260 98 G C 0.229 175.106 174.900 -0.038 0.000 0.987 98 G CA 0.743 45.701 45.100 -0.237 0.000 0.625 98 G HN 0.517 nan 8.290 nan 0.000 0.532 99 E N -2.017 118.180 120.200 -0.006 0.000 2.423 99 E HA 0.556 4.887 4.350 -0.031 0.000 0.280 99 E C 0.824 177.480 176.600 0.093 0.000 1.030 99 E CA -0.456 55.885 56.400 -0.099 0.000 0.812 99 E CB 1.213 30.901 29.700 -0.021 0.000 1.313 99 E HN 1.751 nan 8.360 nan 0.000 0.456 100 G N 1.807 110.662 108.800 0.091 0.000 2.609 100 G HA2 -0.374 3.567 3.960 -0.031 0.000 0.288 100 G HA3 -0.374 3.567 3.960 -0.031 0.000 0.288 100 G C -0.088 174.985 174.900 0.288 0.000 1.211 100 G CA 0.327 45.529 45.100 0.170 0.000 0.963 100 G HN 0.770 nan 8.290 nan 0.000 0.541 101 R N 0.495 121.116 120.500 0.201 0.000 2.449 101 R HA 0.417 4.738 4.340 -0.031 0.000 0.296 101 R C 0.122 176.434 176.300 0.021 0.000 1.047 101 R CA -0.139 56.027 56.100 0.110 0.000 1.018 101 R CB 0.305 30.646 30.300 0.068 0.000 0.962 101 R HN 0.399 nan 8.270 nan 0.000 0.428 102 V N 4.760 124.577 119.914 -0.161 0.000 2.498 102 V HA 0.018 4.119 4.120 -0.031 0.000 0.279 102 V C 0.305 176.279 176.094 -0.199 0.000 1.048 102 V CA -0.482 61.542 62.300 -0.459 0.000 0.967 102 V CB 1.186 32.688 31.823 -0.535 0.000 0.988 102 V HN 0.726 nan 8.190 nan 0.000 0.473 103 N N 4.454 123.049 118.700 -0.175 0.000 2.482 103 N HA 0.115 4.836 4.740 -0.031 0.000 0.242 103 N C 1.041 176.573 175.510 0.037 0.000 1.100 103 N CA -0.123 52.913 53.050 -0.025 0.000 0.946 103 N CB 0.924 39.428 38.487 0.027 0.000 1.227 103 N HN 0.528 nan 8.380 nan 0.000 0.508 104 Q N 1.665 121.496 119.800 0.051 0.000 2.170 104 Q HA -0.197 4.124 4.340 -0.031 0.000 0.203 104 Q C 1.109 177.192 176.000 0.138 0.000 0.976 104 Q CA 1.147 57.010 55.803 0.100 0.000 0.858 104 Q CB -0.020 28.767 28.738 0.082 0.000 0.907 104 Q HN 0.791 nan 8.270 nan 0.000 0.433 105 E N -0.237 120.039 120.200 0.126 0.000 2.077 105 E HA -0.148 4.184 4.350 -0.031 0.000 0.193 105 E C 1.929 178.657 176.600 0.214 0.000 0.989 105 E CA 1.085 57.577 56.400 0.154 0.000 0.800 105 E CB -0.163 29.615 29.700 0.130 0.000 0.746 105 E HN 0.413 nan 8.360 nan 0.000 0.452 106 G N 0.390 109.324 108.800 0.224 0.000 2.418 106 G HA2 -0.228 3.713 3.960 -0.031 0.000 0.217 106 G HA3 -0.228 3.713 3.960 -0.031 0.000 0.217 106 G C 1.653 176.807 174.900 0.424 0.000 1.158 106 G CA 0.888 46.176 45.100 0.313 0.000 0.771 106 G HN 0.224 nan 8.290 nan 0.000 0.545 107 V N 1.691 121.856 119.914 0.417 0.000 2.332 107 V HA -0.190 3.911 4.120 -0.031 0.000 0.248 107 V C 3.344 179.693 176.094 0.424 0.000 1.055 107 V CA 2.121 64.745 62.300 0.539 0.000 1.038 107 V CB -0.935 31.130 31.823 0.404 0.000 0.651 107 V HN 0.479 nan 8.190 nan 0.000 0.450 108 A N -0.962 122.016 122.820 0.263 0.000 1.933 108 A HA -0.273 4.028 4.320 -0.031 0.000 0.218 108 A C 2.155 179.785 177.584 0.077 0.000 1.175 108 A CA 2.082 54.220 52.037 0.170 0.000 0.628 108 A CB -0.768 18.313 19.000 0.136 0.000 0.814 108 A HN 0.658 nan 8.150 nan 0.000 0.444 109 Y N -0.505 119.737 120.300 -0.098 0.000 2.097 109 Y HA -0.288 4.242 4.550 -0.033 0.000 0.282 109 Y C 2.118 177.729 175.900 -0.483 0.000 1.152 109 Y CA 2.015 59.859 58.100 -0.428 0.000 1.136 109 Y CB -0.678 37.412 38.460 -0.617 0.000 0.975 109 Y HN 0.382 nan 8.280 nan 0.000 0.498 110 Y N 0.232 120.359 120.300 -0.289 0.000 2.242 110 Y HA -0.186 4.348 4.550 -0.027 0.000 0.291 110 Y C 2.466 178.164 175.900 -0.337 0.000 1.137 110 Y CA 1.349 59.169 58.100 -0.467 0.000 1.181 110 Y CB -0.897 37.322 38.460 -0.403 0.000 0.989 110 Y HN 0.177 nan 8.280 nan 0.000 0.527 111 N N 0.413 119.188 118.700 0.125 0.000 2.036 111 N HA -0.195 4.526 4.740 -0.031 0.000 0.195 111 N C 1.474 176.971 175.510 -0.023 0.000 1.037 111 N CA 1.458 54.605 53.050 0.162 0.000 0.855 111 N CB -0.569 38.058 38.487 0.234 0.000 1.033 111 N HN 0.362 nan 8.380 nan 0.000 0.423 112 N N 0.961 119.571 118.700 -0.150 0.000 2.069 112 N HA -0.131 4.590 4.740 -0.031 0.000 0.191 112 N C 1.812 177.154 175.510 -0.280 0.000 1.031 112 N CA 0.488 53.433 53.050 -0.174 0.000 0.852 112 N CB -0.612 37.748 38.487 -0.211 0.000 1.018 112 N HN 0.193 nan 8.380 nan 0.000 0.423 113 L N 1.363 122.153 121.223 -0.721 0.000 1.994 113 L HA -0.030 4.291 4.340 -0.031 0.000 0.208 113 L C 2.022 178.758 176.870 -0.223 0.000 1.071 113 L CA 1.347 55.788 54.840 -0.665 0.000 0.745 113 L CB -0.740 40.670 42.059 -1.082 0.000 0.892 113 L HN 0.089 nan 8.230 nan 0.000 0.431 114 I N -0.016 120.455 120.570 -0.166 0.000 2.163 114 I HA -0.317 3.834 4.170 -0.031 0.000 0.243 114 I C 2.149 178.296 176.117 0.049 0.000 1.085 114 I CA 1.325 62.629 61.300 0.007 0.000 1.347 114 I CB -0.572 37.458 38.000 0.050 0.000 1.044 114 I HN 0.387 nan 8.210 nan 0.000 0.408 115 N N 0.120 118.853 118.700 0.055 0.000 2.120 115 N HA -0.243 4.478 4.740 -0.031 0.000 0.188 115 N C 1.841 177.417 175.510 0.110 0.000 1.024 115 N CA 1.424 54.524 53.050 0.083 0.000 0.852 115 N CB -0.618 37.924 38.487 0.092 0.000 1.003 115 N HN 0.351 nan 8.380 nan 0.000 0.424 116 Y N 1.619 121.940 120.300 0.034 0.000 2.181 116 Y HA -0.046 4.489 4.550 -0.024 0.000 0.288 116 Y C 2.219 178.139 175.900 0.033 0.000 1.146 116 Y CA 1.087 59.219 58.100 0.053 0.000 1.164 116 Y CB -0.455 38.083 38.460 0.129 0.000 0.982 116 Y HN -0.030 nan 8.280 nan 0.000 0.515 117 L N -0.716 120.546 121.223 0.064 0.000 1.990 117 L HA -0.311 4.011 4.340 -0.031 0.000 0.213 117 L C 2.420 179.271 176.870 -0.031 0.000 1.072 117 L CA 1.686 56.535 54.840 0.016 0.000 0.755 117 L CB -0.764 41.363 42.059 0.112 0.000 0.889 117 L HN 0.250 nan 8.230 nan 0.000 0.432 118 L N -0.992 120.229 121.223 -0.002 0.000 2.093 118 L HA -0.224 4.097 4.340 -0.031 0.000 0.208 118 L C 2.692 179.528 176.870 -0.056 0.000 1.085 118 L CA 1.059 55.895 54.840 -0.007 0.000 0.755 118 L CB -0.545 41.526 42.059 0.021 0.000 0.904 118 L HN 0.393 nan 8.230 nan 0.000 0.435 119 Q N 0.491 120.229 119.800 -0.102 0.000 2.135 119 Q HA -0.206 4.115 4.340 -0.031 0.000 0.204 119 Q C 1.451 177.329 176.000 -0.203 0.000 0.981 119 Q CA 1.338 57.053 55.803 -0.147 0.000 0.856 119 Q CB 0.230 28.859 28.738 -0.182 0.000 0.902 119 Q HN 0.282 nan 8.270 nan 0.000 0.425 120 K N -0.725 119.501 120.400 -0.289 0.000 2.417 120 K HA 0.095 4.396 4.320 -0.031 0.000 0.196 120 K C 0.654 177.184 176.600 -0.117 0.000 1.023 120 K CA 0.699 56.835 56.287 -0.251 0.000 1.122 120 K CB 0.555 32.835 32.500 -0.366 0.000 0.850 120 K HN 0.432 nan 8.250 nan 0.000 0.521 121 G N 1.961 110.714 108.800 -0.077 0.000 2.176 121 G HA2 -0.212 3.729 3.960 -0.031 0.000 0.252 121 G HA3 -0.212 3.729 3.960 -0.031 0.000 0.252 121 G C 0.019 174.926 174.900 0.012 0.000 1.024 121 G CA -0.136 44.946 45.100 -0.029 0.000 0.755 121 G HN 0.208 nan 8.290 nan 0.000 0.507 122 I N 1.482 122.067 120.570 0.024 0.000 2.339 122 I HA 0.291 4.443 4.170 -0.031 0.000 0.290 122 I C 0.720 176.918 176.117 0.135 0.000 0.994 122 I CA -0.428 60.924 61.300 0.087 0.000 1.191 122 I CB 1.092 39.141 38.000 0.081 0.000 1.343 122 I HN -0.012 nan 8.210 nan 0.000 0.458 123 T N 8.488 123.147 114.554 0.175 0.000 2.779 123 T HA 0.203 4.534 4.350 -0.031 0.000 0.296 123 T C -2.291 172.599 174.700 0.318 0.000 0.938 123 T CA -0.941 61.284 62.100 0.208 0.000 1.119 123 T CB 0.357 69.354 68.868 0.215 0.000 0.891 123 T HN 0.385 nan 8.240 nan 0.000 0.526 124 P HA 0.219 nan 4.420 nan 0.000 0.282 124 P C -1.297 176.026 177.300 0.037 0.000 1.262 124 P CA -0.477 62.772 63.100 0.248 0.000 0.773 124 P CB 0.337 32.153 31.700 0.194 0.000 0.879 125 Y N 2.138 122.358 120.300 -0.134 0.000 2.356 125 Y HA 0.294 4.824 4.550 -0.032 0.000 0.334 125 Y C 0.268 175.919 175.900 -0.415 0.000 0.958 125 Y CA -0.717 57.242 58.100 -0.235 0.000 1.196 125 Y CB 1.522 39.881 38.460 -0.168 0.000 1.137 125 Y HN 0.082 nan 8.280 nan 0.000 0.485 126 V N 4.171 123.816 119.914 -0.448 0.000 2.384 126 V HA 0.294 4.395 4.120 -0.031 0.000 0.287 126 V C -0.334 175.692 176.094 -0.113 0.000 1.020 126 V CA -1.144 60.783 62.300 -0.622 0.000 0.850 126 V CB 1.379 32.664 31.823 -0.896 0.000 0.987 126 V HN 0.666 nan 8.190 nan 0.000 0.436 127 N N 2.899 121.563 118.700 -0.060 0.000 2.472 127 N HA 0.420 5.142 4.740 -0.031 0.000 0.277 127 N C 0.865 176.464 175.510 0.148 0.000 1.081 127 N CA -0.435 52.706 53.050 0.152 0.000 0.973 127 N CB 1.384 39.964 38.487 0.154 0.000 1.105 127 N HN 0.618 nan 8.380 nan 0.000 0.470 128 L N 1.691 123.040 121.223 0.211 0.000 2.270 128 L HA 0.115 4.436 4.340 -0.031 0.000 0.210 128 L C -0.259 176.934 176.870 0.537 0.000 1.104 128 L CA 0.475 55.453 54.840 0.230 0.000 0.804 128 L CB -0.010 42.044 42.059 -0.008 0.000 0.937 128 L HN 0.588 nan 8.230 nan 0.000 0.450 129 Y N -0.607 119.899 120.300 0.344 0.000 2.396 129 Y HA 0.399 4.931 4.550 -0.031 0.000 0.332 129 Y C -0.872 175.203 175.900 0.291 0.000 1.034 129 Y CA -0.965 57.405 58.100 0.451 0.000 1.057 129 Y CB 1.053 39.865 38.460 0.587 0.000 1.220 129 Y HN -0.086 nan 8.280 nan 0.000 0.440 130 H N 7.115 126.063 119.070 -0.203 0.000 2.596 130 H HA 0.185 4.723 4.556 -0.030 0.000 0.240 130 H C -0.816 174.403 175.328 -0.182 0.000 1.406 130 H CA -0.351 55.593 56.048 -0.172 0.000 1.504 130 H CB -0.100 29.721 29.762 0.097 0.000 1.688 130 H HN 1.024 nan 8.280 nan 0.000 0.546 131 Y N 0.333 120.468 120.300 -0.276 0.000 4.881 131 Y HA -0.326 4.205 4.550 -0.032 0.000 0.241 131 Y C 0.309 176.192 175.900 -0.029 0.000 0.985 131 Y CA 1.196 59.208 58.100 -0.147 0.000 1.976 131 Y CB -0.890 37.312 38.460 -0.430 0.000 1.528 131 Y HN 0.507 nan 8.280 nan 0.000 0.581 132 D N 0.065 120.388 120.400 -0.128 0.000 3.008 132 D HA 0.287 4.908 4.640 -0.031 0.000 0.312 132 D C -0.011 176.389 176.300 0.167 0.000 1.361 132 D CA -0.523 53.551 54.000 0.123 0.000 0.858 132 D CB -0.155 40.774 40.800 0.215 0.000 1.098 132 D HN 0.234 nan 8.370 nan 0.000 0.482 133 L N 1.269 122.697 121.223 0.341 0.000 2.640 133 L HA 0.128 4.449 4.340 -0.031 0.000 0.280 133 L C -2.276 174.599 176.870 0.008 0.000 1.229 133 L CA -0.676 54.362 54.840 0.331 0.000 0.919 133 L CB 0.028 42.305 42.059 0.362 0.000 1.168 133 L HN -0.063 nan 8.230 nan 0.000 0.496 134 P HA -0.095 nan 4.420 nan 0.000 0.261 134 P C 0.507 177.709 177.300 -0.163 0.000 1.183 134 P CA -0.013 62.943 63.100 -0.239 0.000 0.761 134 P CB 0.525 31.939 31.700 -0.477 0.000 0.785 135 L N 5.420 126.597 121.223 -0.076 0.000 2.081 135 L HA -0.246 4.075 4.340 -0.031 0.000 0.212 135 L C 2.146 178.970 176.870 -0.077 0.000 1.080 135 L CA 2.367 57.173 54.840 -0.057 0.000 0.754 135 L CB -1.376 40.665 42.059 -0.031 0.000 0.893 135 L HN 0.427 nan 8.230 nan 0.000 0.433 136 A N -0.746 122.021 122.820 -0.087 0.000 1.940 136 A HA -0.199 4.103 4.320 -0.031 0.000 0.219 136 A C 2.252 179.786 177.584 -0.082 0.000 1.176 136 A CA 2.081 54.070 52.037 -0.081 0.000 0.631 136 A CB -0.826 18.134 19.000 -0.067 0.000 0.814 136 A HN 0.524 nan 8.150 nan 0.000 0.446 137 L N -1.280 119.867 121.223 -0.127 0.000 2.156 137 L HA -0.129 4.192 4.340 -0.031 0.000 0.208 137 L C 2.604 179.441 176.870 -0.056 0.000 1.095 137 L CA 1.471 56.266 54.840 -0.075 0.000 0.770 137 L CB -0.453 41.402 42.059 -0.340 0.000 0.914 137 L HN 0.439 nan 8.230 nan 0.000 0.439 138 E N 1.032 121.172 120.200 -0.100 0.000 2.051 138 E HA -0.209 4.123 4.350 -0.031 0.000 0.192 138 E C 2.113 178.685 176.600 -0.048 0.000 0.991 138 E CA 1.560 57.922 56.400 -0.064 0.000 0.799 138 E CB 0.076 29.750 29.700 -0.044 0.000 0.748 138 E HN 0.236 nan 8.360 nan 0.000 0.449 139 K N -0.080 120.283 120.400 -0.061 0.000 2.097 139 K HA -0.109 4.192 4.320 -0.031 0.000 0.205 139 K C 2.261 178.796 176.600 -0.107 0.000 1.050 139 K CA 1.308 57.553 56.287 -0.071 0.000 0.938 139 K CB -0.087 32.372 32.500 -0.069 0.000 0.718 139 K HN 0.025 nan 8.250 nan 0.000 0.442 140 K N -0.229 120.076 120.400 -0.157 0.000 2.137 140 K HA -0.067 4.234 4.320 -0.031 0.000 0.202 140 K C 1.146 177.490 176.600 -0.425 0.000 1.052 140 K CA 1.101 57.187 56.287 -0.335 0.000 0.961 140 K CB 0.233 32.437 32.500 -0.493 0.000 0.741 140 K HN 0.113 nan 8.250 nan 0.000 0.452 141 Y N -1.273 118.963 120.300 -0.108 0.000 2.444 141 Y HA 0.261 4.792 4.550 -0.032 0.000 0.252 141 Y C 1.043 176.880 175.900 -0.105 0.000 1.091 141 Y CA 0.153 58.185 58.100 -0.112 0.000 1.276 141 Y CB 1.620 39.988 38.460 -0.154 0.000 1.170 141 Y HN 0.268 nan 8.280 nan 0.000 0.517 142 G N 0.524 109.344 108.800 0.033 0.000 2.137 142 G HA2 -0.057 3.884 3.960 -0.031 0.000 0.237 142 G HA3 -0.057 3.884 3.960 -0.031 0.000 0.237 142 G C 0.975 175.872 174.900 -0.006 0.000 1.002 142 G CA 0.112 45.222 45.100 0.018 0.000 0.702 142 G HN 0.975 nan 8.290 nan 0.000 0.515 143 G N -0.639 108.104 108.800 -0.095 0.000 2.614 143 G HA2 -0.322 3.620 3.960 -0.031 0.000 0.303 143 G HA3 -0.322 3.620 3.960 -0.031 0.000 0.303 143 G C 0.924 175.591 174.900 -0.388 0.000 1.270 143 G CA 1.042 45.962 45.100 -0.300 0.000 0.988 143 G HN 1.123 nan 8.290 nan 0.000 0.551 144 W N 0.832 122.046 121.300 -0.144 0.000 2.848 144 W HA 0.338 4.979 4.660 -0.032 0.000 0.241 144 W C 2.463 178.779 176.519 -0.339 0.000 1.289 144 W CA 0.251 57.367 57.345 -0.382 0.000 1.396 144 W CB -0.261 28.800 29.460 -0.666 0.000 1.138 144 W HN 0.303 nan 8.180 nan 0.000 0.677 145 L N 0.152 121.338 121.223 -0.062 0.000 2.291 145 L HA -0.058 4.263 4.340 -0.031 0.000 0.214 145 L C 1.102 177.947 176.870 -0.041 0.000 1.120 145 L CA 0.587 55.389 54.840 -0.062 0.000 0.799 145 L CB -0.522 41.547 42.059 0.016 0.000 0.925 145 L HN -0.098 nan 8.230 nan 0.000 0.446 146 N N 0.288 118.951 118.700 -0.062 0.000 2.425 146 N HA 0.206 4.927 4.740 -0.031 0.000 0.268 146 N C 0.728 176.200 175.510 -0.064 0.000 0.991 146 N CA 0.285 53.308 53.050 -0.045 0.000 0.931 146 N CB 1.957 40.427 38.487 -0.027 0.000 1.130 146 N HN 0.005 nan 8.380 nan 0.000 0.493 147 A N 3.912 126.721 122.820 -0.019 0.000 2.084 147 A HA -0.186 4.115 4.320 -0.031 0.000 0.221 147 A C 1.904 179.471 177.584 -0.028 0.000 1.161 147 A CA 1.431 53.468 52.037 -0.001 0.000 0.653 147 A CB -0.232 18.786 19.000 0.030 0.000 0.802 147 A HN 0.689 nan 8.150 nan 0.000 0.457 148 K N -0.659 119.703 120.400 -0.063 0.000 2.360 148 K HA -0.060 4.241 4.320 -0.031 0.000 0.201 148 K C 1.686 178.165 176.600 -0.202 0.000 1.046 148 K CA 1.094 57.309 56.287 -0.119 0.000 0.945 148 K CB -0.353 32.069 32.500 -0.131 0.000 0.750 148 K HN 0.350 nan 8.250 nan 0.000 0.464 149 M N -0.037 119.426 119.600 -0.228 0.000 2.195 149 M HA -0.132 4.329 4.480 -0.031 0.000 0.260 149 M C 2.054 178.365 176.300 0.018 0.000 1.066 149 M CA 1.716 56.859 55.300 -0.261 0.000 1.089 149 M CB -1.318 30.976 32.600 -0.510 0.000 1.377 149 M HN 0.283 nan 8.290 nan 0.000 0.411 150 A N 0.352 123.215 122.820 0.071 0.000 1.883 150 A HA -0.198 4.103 4.320 -0.031 0.000 0.217 150 A C 1.940 179.609 177.584 0.142 0.000 1.186 150 A CA 2.100 54.237 52.037 0.166 0.000 0.624 150 A CB -0.736 18.335 19.000 0.119 0.000 0.822 150 A HN 0.396 nan 8.150 nan 0.000 0.444 151 D N -0.035 120.394 120.400 0.048 0.000 2.097 151 D HA -0.098 4.523 4.640 -0.031 0.000 0.195 151 D C 1.991 178.296 176.300 0.009 0.000 0.989 151 D CA 1.130 55.139 54.000 0.015 0.000 0.827 151 D CB -0.405 40.380 40.800 -0.023 0.000 0.966 151 D HN 0.442 nan 8.370 nan 0.000 0.456 152 L N -0.341 120.872 121.223 -0.016 0.000 2.046 152 L HA -0.149 4.172 4.340 -0.031 0.000 0.208 152 L C 2.359 179.357 176.870 0.213 0.000 1.077 152 L CA 0.814 55.668 54.840 0.023 0.000 0.747 152 L CB -0.389 41.593 42.059 -0.128 0.000 0.896 152 L HN -0.022 nan 8.230 nan 0.000 0.432 153 F N 0.541 120.569 119.950 0.130 0.000 2.186 153 F HA -0.186 4.322 4.527 -0.032 0.000 0.299 153 F C 2.438 178.184 175.800 -0.090 0.000 1.090 153 F CA 1.745 59.772 58.000 0.044 0.000 1.307 153 F CB -0.391 38.775 39.000 0.278 0.000 1.019 153 F HN -0.076 nan 8.300 nan 0.000 0.489 154 T N 0.186 114.707 114.554 -0.056 0.000 2.746 154 T HA -0.148 4.183 4.350 -0.031 0.000 0.267 154 T C 1.738 176.294 174.700 -0.241 0.000 1.039 154 T CA 1.506 63.502 62.100 -0.173 0.000 1.142 154 T CB -0.205 68.662 68.868 -0.002 0.000 0.866 154 T HN 0.187 nan 8.240 nan 0.000 0.444 155 E N 0.552 120.659 120.200 -0.155 0.000 2.110 155 E HA -0.095 4.236 4.350 -0.031 0.000 0.193 155 E C 1.837 178.310 176.600 -0.212 0.000 0.988 155 E CA 0.922 57.239 56.400 -0.139 0.000 0.804 155 E CB -0.515 29.122 29.700 -0.106 0.000 0.745 155 E HN 0.640 nan 8.360 nan 0.000 0.458 156 Y N 1.410 121.411 120.300 -0.499 0.000 2.114 156 Y HA -0.154 4.377 4.550 -0.032 0.000 0.284 156 Y C 2.240 177.751 175.900 -0.649 0.000 1.143 156 Y CA 1.582 59.309 58.100 -0.623 0.000 1.135 156 Y CB -0.727 37.057 38.460 -1.127 0.000 0.980 156 Y HN -0.017 nan 8.280 nan 0.000 0.499 157 A N 0.216 122.277 122.820 -1.265 0.000 1.902 157 A HA -0.231 4.070 4.320 -0.031 0.000 0.217 157 A C 2.211 178.883 177.584 -1.520 0.000 1.181 157 A CA 1.900 52.933 52.037 -1.673 0.000 0.623 157 A CB -1.178 16.885 19.000 -1.562 0.000 0.818 157 A HN 0.647 nan 8.150 nan 0.000 0.443 158 D N -0.979 119.000 120.400 -0.702 0.000 2.106 158 D HA -0.215 4.406 4.640 -0.031 0.000 0.191 158 D C 1.788 177.909 176.300 -0.299 0.000 0.997 158 D CA 1.725 55.576 54.000 -0.249 0.000 0.834 158 D CB -0.291 40.525 40.800 0.026 0.000 0.956 158 D HN 0.385 nan 8.370 nan 0.000 0.448 159 F N 1.263 121.034 119.950 -0.298 0.000 2.126 159 F HA -0.251 4.257 4.527 -0.033 0.000 0.299 159 F C 2.597 178.197 175.800 -0.334 0.000 1.096 159 F CA 1.592 59.493 58.000 -0.165 0.000 1.255 159 F CB -0.477 38.615 39.000 0.152 0.000 0.997 159 F HN 0.112 nan 8.300 nan 0.000 0.479 160 C N 0.125 119.156 119.300 -0.449 0.000 2.446 160 C HA -0.146 4.295 4.460 -0.031 0.000 0.277 160 C C 2.621 177.321 174.990 -0.483 0.000 1.275 160 C CA 0.573 59.342 59.018 -0.415 0.000 1.727 160 C CB -1.646 25.784 27.740 -0.516 0.000 2.010 160 C HN 0.476 nan 8.230 nan 0.000 0.486 161 F N 1.663 121.144 119.950 -0.782 0.000 2.069 161 F HA -0.123 4.385 4.527 -0.031 0.000 0.298 161 F C 2.408 177.737 175.800 -0.786 0.000 1.113 161 F CA 1.440 58.926 58.000 -0.857 0.000 1.214 161 F CB -1.210 37.092 39.000 -1.163 0.000 0.978 161 F HN 0.220 nan 8.300 nan 0.000 0.474 162 K N -0.097 119.851 120.400 -0.753 0.000 2.032 162 K HA -0.179 4.122 4.320 -0.031 0.000 0.209 162 K C 1.911 178.257 176.600 -0.424 0.000 1.048 162 K CA 2.158 58.171 56.287 -0.455 0.000 0.927 162 K CB -0.350 31.980 32.500 -0.283 0.000 0.712 162 K HN 0.267 nan 8.250 nan 0.000 0.441 163 T N -0.231 113.884 114.554 -0.731 0.000 2.896 163 T HA -0.023 4.308 4.350 -0.031 0.000 0.263 163 T C 1.174 175.449 174.700 -0.709 0.000 1.050 163 T CA 1.104 62.644 62.100 -0.933 0.000 1.140 163 T CB -0.065 67.811 68.868 -1.654 0.000 0.877 163 T HN 0.170 nan 8.240 nan 0.000 0.457 164 F N 0.159 120.098 119.950 -0.017 0.000 2.752 164 F HA 0.439 4.947 4.527 -0.032 0.000 0.310 164 F C 2.307 178.218 175.800 0.186 0.000 1.097 164 F CA -0.776 57.290 58.000 0.110 0.000 1.238 164 F CB -0.619 38.494 39.000 0.189 0.000 1.061 164 F HN 0.136 nan 8.300 nan 0.000 0.591 165 G N 0.402 109.446 108.800 0.408 0.000 2.471 165 G HA2 -0.221 3.720 3.960 -0.031 0.000 0.219 165 G HA3 -0.221 3.720 3.960 -0.031 0.000 0.219 165 G C 1.508 176.546 174.900 0.230 0.000 1.125 165 G CA 0.712 46.087 45.100 0.457 0.000 0.775 165 G HN 0.181 nan 8.290 nan 0.000 0.548 166 N N 0.284 119.066 118.700 0.138 0.000 2.364 166 N HA -0.014 4.707 4.740 -0.031 0.000 0.183 166 N C 2.173 177.728 175.510 0.075 0.000 1.022 166 N CA 0.650 53.752 53.050 0.086 0.000 0.883 166 N CB -0.061 38.459 38.487 0.054 0.000 0.965 166 N HN 0.382 nan 8.380 nan 0.000 0.438 167 R N -0.881 119.674 120.500 0.092 0.000 2.225 167 R HA 0.257 4.578 4.340 -0.031 0.000 0.194 167 R C -0.063 176.237 176.300 0.000 0.000 0.949 167 R CA 0.033 56.168 56.100 0.058 0.000 1.088 167 R CB 0.729 31.078 30.300 0.082 0.000 1.106 167 R HN -0.119 nan 8.270 nan 0.000 0.566 168 V N 2.821 122.713 119.914 -0.037 0.000 2.406 168 V HA 0.128 4.229 4.120 -0.031 0.000 0.272 168 V C 0.403 176.292 176.094 -0.341 0.000 1.043 168 V CA 0.101 62.214 62.300 -0.311 0.000 0.915 168 V CB 1.539 32.924 31.823 -0.729 0.000 0.988 168 V HN 0.150 nan 8.190 nan 0.000 0.466 169 K N 2.754 122.924 120.400 -0.384 0.000 2.402 169 K HA 0.256 4.557 4.320 -0.031 0.000 0.204 169 K C -0.235 175.895 176.600 -0.784 0.000 1.056 169 K CA 0.065 56.096 56.287 -0.427 0.000 1.069 169 K CB 0.419 32.700 32.500 -0.365 0.000 0.888 169 K HN 0.761 nan 8.250 nan 0.000 0.546 170 H N -0.840 117.808 119.070 -0.703 0.000 2.991 170 H HA 0.294 4.831 4.556 -0.032 0.000 0.304 170 H C -1.252 173.587 175.328 -0.814 0.000 1.040 170 H CA -0.542 55.063 56.048 -0.739 0.000 1.410 170 H CB 0.413 29.386 29.762 -1.316 0.000 1.529 170 H HN -0.046 nan 8.280 nan 0.000 0.509 171 W N 3.034 124.097 121.300 -0.395 0.000 2.570 171 W HA 0.589 5.230 4.660 -0.032 0.000 0.337 171 W C -0.797 175.417 176.519 -0.508 0.000 1.067 171 W CA -0.716 56.409 57.345 -0.366 0.000 1.229 171 W CB 1.130 30.412 29.460 -0.297 0.000 1.355 171 W HN 0.335 nan 8.180 nan 0.000 0.555 172 F N 0.643 120.728 119.950 0.226 0.000 2.546 172 F HA 0.328 4.836 4.527 -0.032 0.000 0.320 172 F C 1.402 177.259 175.800 0.095 0.000 1.076 172 F CA -0.796 57.295 58.000 0.152 0.000 0.928 172 F CB 1.869 40.918 39.000 0.082 0.000 1.189 172 F HN 0.405 nan 8.300 nan 0.000 0.465 173 T N -1.043 113.643 114.554 0.220 0.000 2.739 173 T HA 0.181 4.512 4.350 -0.031 0.000 0.249 173 T C 0.330 174.848 174.700 -0.304 0.000 1.050 173 T CA 0.842 62.910 62.100 -0.052 0.000 1.165 173 T CB -0.247 68.549 68.868 -0.120 0.000 0.872 173 T HN 0.249 nan 8.240 nan 0.000 0.411 174 F N 1.382 121.377 119.950 0.076 0.000 2.575 174 F HA 0.625 5.133 4.527 -0.031 0.000 0.330 174 F C 0.037 175.672 175.800 -0.276 0.000 1.056 174 F CA -1.451 56.461 58.000 -0.147 0.000 0.964 174 F CB 1.507 40.219 39.000 -0.479 0.000 1.258 174 F HN 0.142 nan 8.300 nan 0.000 0.484 175 N N 0.591 119.151 118.700 -0.234 0.000 2.483 175 N HA 0.234 4.955 4.740 -0.031 0.000 0.267 175 N C -1.491 173.574 175.510 -0.741 0.000 0.998 175 N CA -0.348 52.375 53.050 -0.545 0.000 0.918 175 N CB 0.587 38.562 38.487 -0.854 0.000 1.215 175 N HN 0.637 nan 8.380 nan 0.000 0.500 176 E N 1.885 121.718 120.200 -0.610 0.000 2.230 176 E HA -0.161 4.170 4.350 -0.031 0.000 0.206 176 E C -1.759 174.387 176.600 -0.756 0.000 1.309 176 E CA 0.152 56.208 56.400 -0.575 0.000 0.697 176 E CB -0.655 28.820 29.700 -0.376 0.000 1.146 176 E HN 0.657 nan 8.360 nan 0.000 0.363 177 P HA -0.232 nan 4.420 nan 0.000 0.221 177 P C 1.289 178.062 177.300 -0.877 0.000 1.145 177 P CA 1.065 63.293 63.100 -1.454 0.000 0.795 177 P CB 0.027 30.640 31.700 -1.812 0.000 0.775 178 R N -0.077 119.985 120.500 -0.730 0.000 2.096 178 R HA -0.097 4.224 4.340 -0.031 0.000 0.235 178 R C 2.139 178.371 176.300 -0.114 0.000 1.127 178 R CA 1.261 57.208 56.100 -0.254 0.000 0.968 178 R CB -0.368 29.926 30.300 -0.011 0.000 0.861 178 R HN 0.095 nan 8.270 nan 0.000 0.440 179 I N 0.391 120.872 120.570 -0.149 0.000 2.353 179 I HA -0.166 3.985 4.170 -0.031 0.000 0.248 179 I C 2.364 178.480 176.117 -0.003 0.000 1.119 179 I CA 0.764 62.033 61.300 -0.051 0.000 1.417 179 I CB -0.879 37.096 38.000 -0.041 0.000 1.078 179 I HN 0.020 nan 8.210 nan 0.000 0.421 180 V N 1.754 121.661 119.914 -0.011 0.000 2.255 180 V HA -0.295 3.806 4.120 -0.031 0.000 0.247 180 V C 2.919 179.128 176.094 0.192 0.000 1.051 180 V CA 2.077 64.441 62.300 0.107 0.000 1.018 180 V CB -1.249 30.610 31.823 0.061 0.000 0.641 180 V HN 0.447 nan 8.190 nan 0.000 0.445 181 A N -0.184 122.680 122.820 0.074 0.000 1.865 181 A HA -0.244 4.057 4.320 -0.031 0.000 0.217 181 A C 2.202 179.867 177.584 0.134 0.000 1.191 181 A CA 2.429 54.523 52.037 0.095 0.000 0.623 181 A CB -0.691 18.267 19.000 -0.072 0.000 0.826 181 A HN 0.472 nan 8.150 nan 0.000 0.444 182 L N -0.471 120.803 121.223 0.085 0.000 1.994 182 L HA -0.075 4.246 4.340 -0.031 0.000 0.208 182 L C 2.264 179.187 176.870 0.089 0.000 1.071 182 L CA 1.931 56.852 54.840 0.135 0.000 0.745 182 L CB -0.348 41.828 42.059 0.194 0.000 0.892 182 L HN 0.401 nan 8.230 nan 0.000 0.431 183 L N -1.248 119.993 121.223 0.030 0.000 2.307 183 L HA 0.119 4.440 4.340 -0.031 0.000 0.211 183 L C 2.381 179.206 176.870 -0.074 0.000 1.099 183 L CA 0.736 55.553 54.840 -0.037 0.000 0.816 183 L CB -1.031 40.965 42.059 -0.104 0.000 0.952 183 L HN 0.422 nan 8.230 nan 0.000 0.455 184 G N -1.342 107.429 108.800 -0.048 0.000 2.551 184 G HA2 -0.160 3.781 3.960 -0.031 0.000 0.216 184 G HA3 -0.160 3.781 3.960 -0.031 0.000 0.216 184 G C 0.999 175.630 174.900 -0.449 0.000 1.137 184 G CA 0.433 45.390 45.100 -0.238 0.000 0.798 184 G HN 0.348 nan 8.290 nan 0.000 0.536 185 Y N -1.749 118.557 120.300 0.009 0.000 2.459 185 Y HA 0.235 4.766 4.550 -0.032 0.000 0.271 185 Y C 1.664 177.579 175.900 0.025 0.000 1.063 185 Y CA -0.143 57.970 58.100 0.021 0.000 1.216 185 Y CB 0.746 39.224 38.460 0.030 0.000 1.335 185 Y HN 0.125 nan 8.280 nan 0.000 0.550 186 D N 0.092 120.586 120.400 0.156 0.000 2.735 186 D HA -0.039 4.582 4.640 -0.031 0.000 0.267 186 D C 1.543 177.882 176.300 0.065 0.000 1.081 186 D CA 1.304 55.377 54.000 0.123 0.000 0.980 186 D CB 0.276 41.180 40.800 0.174 0.000 1.129 186 D HN 0.268 nan 8.370 nan 0.000 0.459 187 Q N -0.479 119.346 119.800 0.041 0.000 2.354 187 Q HA 0.226 4.547 4.340 -0.031 0.000 0.203 187 Q C 0.948 176.943 176.000 -0.010 0.000 0.933 187 Q CA 0.673 56.481 55.803 0.008 0.000 0.901 187 Q CB 0.681 29.417 28.738 -0.003 0.000 1.007 187 Q HN 0.446 nan 8.270 nan 0.000 0.495 188 G N 1.558 110.340 108.800 -0.031 0.000 2.176 188 G HA2 -0.298 3.643 3.960 -0.031 0.000 0.252 188 G HA3 -0.298 3.643 3.960 -0.031 0.000 0.252 188 G C 0.691 175.566 174.900 -0.042 0.000 1.024 188 G CA 0.807 45.871 45.100 -0.061 0.000 0.755 188 G HN 0.464 nan 8.290 nan 0.000 0.507 189 T N -3.712 110.815 114.554 -0.044 0.000 3.022 189 T HA 0.307 4.638 4.350 -0.031 0.000 0.250 189 T C 0.758 175.422 174.700 -0.061 0.000 1.060 189 T CA 0.687 62.786 62.100 -0.003 0.000 1.013 189 T CB 0.619 69.490 68.868 0.006 0.000 0.982 189 T HN 0.268 nan 8.240 nan 0.000 0.508 190 N N 1.892 120.452 118.700 -0.233 0.000 2.402 190 N HA 0.536 5.257 4.740 -0.031 0.000 0.294 190 N C -3.070 172.071 175.510 -0.615 0.000 1.203 190 N CA -2.196 50.503 53.050 -0.585 0.000 0.838 190 N CB 1.512 39.749 38.487 -0.417 0.000 1.306 190 N HN 0.003 nan 8.380 nan 0.000 0.510 191 P HA 0.084 nan 4.420 nan 0.000 0.267 191 P C -2.072 175.019 177.300 -0.349 0.000 1.200 191 P CA -0.701 62.071 63.100 -0.546 0.000 0.772 191 P CB 0.064 31.375 31.700 -0.648 0.000 0.855 192 P HA 0.036 nan 4.420 nan 0.000 0.255 192 P C -0.252 176.920 177.300 -0.213 0.000 1.427 192 P CA -0.052 62.903 63.100 -0.241 0.000 0.863 192 P CB -0.211 31.359 31.700 -0.216 0.000 1.444 193 K N -0.214 120.050 120.400 -0.226 0.000 3.150 193 K HA -0.175 4.126 4.320 -0.031 0.000 0.267 193 K C -0.087 176.430 176.600 -0.138 0.000 1.028 193 K CA 0.500 56.711 56.287 -0.125 0.000 0.753 193 K CB -1.360 31.134 32.500 -0.010 0.000 1.288 193 K HN 0.415 nan 8.250 nan 0.000 0.473 194 R N 0.000 120.361 120.500 -0.231 0.000 2.474 194 R HA 0.652 4.973 4.340 -0.031 0.000 0.295 194 R C 0.048 176.310 176.300 -0.063 0.000 0.980 194 R CA -0.127 55.885 56.100 -0.148 0.000 0.934 194 R CB 1.497 31.687 30.300 -0.184 0.000 1.101 194 R HN 0.540 nan 8.270 nan 0.000 0.469 195 C N -1.334 117.964 119.300 -0.004 0.000 3.165 195 C HA 0.265 4.706 4.460 -0.031 0.000 0.345 195 C C 1.571 176.579 174.990 0.030 0.000 1.367 195 C CA -0.778 58.256 59.018 0.026 0.000 1.205 195 C CB 1.122 28.869 27.740 0.011 0.000 1.447 195 C HN 0.813 nan 8.230 nan 0.000 0.451 196 T N 1.022 115.598 114.554 0.036 0.000 2.720 196 T HA -0.161 4.170 4.350 -0.031 0.000 0.268 196 T C 1.478 176.189 174.700 0.019 0.000 1.037 196 T CA 2.318 64.437 62.100 0.032 0.000 1.144 196 T CB -0.354 68.534 68.868 0.032 0.000 0.864 196 T HN 0.909 nan 8.240 nan 0.000 0.444 197 K N 0.132 120.539 120.400 0.012 0.000 2.404 197 K HA 0.214 4.515 4.320 -0.031 0.000 0.194 197 K C 0.154 176.755 176.600 0.001 0.000 1.023 197 K CA -0.136 56.154 56.287 0.005 0.000 1.094 197 K CB -0.241 32.261 32.500 0.003 0.000 0.841 197 K HN 0.197 nan 8.250 nan 0.000 0.523 198 C N 1.572 120.871 119.300 -0.000 0.000 2.539 198 C HA 0.366 4.807 4.460 -0.031 0.000 0.392 198 C C 2.041 177.025 174.990 -0.010 0.000 1.269 198 C CA -0.290 58.723 59.018 -0.009 0.000 2.250 198 C CB 0.890 28.620 27.740 -0.017 0.000 2.584 198 C HN 0.649 nan 8.230 nan 0.000 0.589 199 A N 2.608 125.419 122.820 -0.015 0.000 1.940 199 A HA -0.044 4.257 4.320 -0.031 0.000 0.219 199 A C 2.163 179.737 177.584 -0.017 0.000 1.176 199 A CA 2.096 54.123 52.037 -0.016 0.000 0.631 199 A CB -0.685 18.303 19.000 -0.020 0.000 0.814 199 A HN 1.136 nan 8.150 nan 0.000 0.446 200 A N -1.522 121.284 122.820 -0.022 0.000 2.209 200 A HA 0.431 4.732 4.320 -0.031 0.000 0.212 200 A C 1.507 179.082 177.584 -0.014 0.000 1.158 200 A CA 1.452 53.475 52.037 -0.024 0.000 0.742 200 A CB -1.167 17.809 19.000 -0.040 0.000 0.790 200 A HN 2.190 nan 8.150 nan 0.000 0.472 201 G N -3.096 105.700 108.800 -0.007 0.000 2.655 201 G HA2 0.492 4.433 3.960 -0.031 0.000 0.680 201 G HA3 0.492 4.433 3.960 -0.031 0.000 0.680 201 G C 0.417 175.328 174.900 0.018 0.000 1.302 201 G CA -0.166 44.939 45.100 0.008 0.000 0.872 201 G HN 2.449 nan 8.290 nan 0.000 0.540 202 G N -0.759 108.065 108.800 0.040 0.000 2.334 202 G HA2 0.514 4.455 3.960 -0.031 0.000 0.315 202 G HA3 0.514 4.455 3.960 -0.031 0.000 0.315 202 G C -1.083 173.859 174.900 0.070 0.000 1.284 202 G CA 0.435 45.577 45.100 0.070 0.000 0.985 202 G HN 2.449 nan 8.290 nan 0.000 0.504 203 N N -0.787 117.969 118.700 0.094 0.000 2.976 203 N HA 0.314 5.035 4.740 -0.031 0.000 0.249 203 N C 0.719 176.295 175.510 0.111 0.000 1.258 203 N CA 0.256 53.358 53.050 0.087 0.000 0.864 203 N CB 1.265 39.801 38.487 0.081 0.000 1.551 203 N HN 0.473 nan 8.380 nan 0.000 0.607 204 S N 0.969 116.728 115.700 0.098 0.000 2.474 204 S HA -0.042 4.409 4.470 -0.031 0.000 0.235 204 S C 1.657 176.340 174.600 0.138 0.000 0.997 204 S CA 1.101 59.367 58.200 0.111 0.000 0.949 204 S CB 0.163 63.412 63.200 0.082 0.000 0.766 204 S HN 0.672 nan 8.310 nan 0.000 0.517 205 A N 1.201 124.108 122.820 0.144 0.000 2.081 205 A HA 0.064 4.365 4.320 -0.031 0.000 0.214 205 A C 2.203 179.960 177.584 0.289 0.000 1.158 205 A CA 1.389 53.547 52.037 0.201 0.000 0.724 205 A CB -0.387 18.694 19.000 0.134 0.000 0.826 205 A HN 0.586 nan 8.150 nan 0.000 0.463 206 T N -4.152 110.534 114.554 0.220 0.000 3.098 206 T HA 0.134 4.465 4.350 -0.031 0.000 0.246 206 T C 1.524 176.342 174.700 0.196 0.000 0.983 206 T CA 0.649 62.885 62.100 0.227 0.000 1.094 206 T CB -0.255 68.685 68.868 0.120 0.000 1.035 206 T HN 0.343 nan 8.240 nan 0.000 0.456 207 E N 2.309 122.587 120.200 0.129 0.000 2.110 207 E HA -0.026 4.305 4.350 -0.031 0.000 0.193 207 E C -0.732 175.844 176.600 -0.040 0.000 0.988 207 E CA 1.308 57.745 56.400 0.062 0.000 0.804 207 E CB -1.038 28.758 29.700 0.161 0.000 0.745 207 E HN 0.457 nan 8.360 nan 0.000 0.458 208 P HA -0.181 nan 4.420 nan 0.000 0.216 208 P C 0.737 178.000 177.300 -0.062 0.000 1.150 208 P CA 1.306 64.344 63.100 -0.104 0.000 0.843 208 P CB -0.102 31.457 31.700 -0.235 0.000 0.787 209 Y N -1.187 119.222 120.300 0.182 0.000 2.263 209 Y HA -0.067 4.464 4.550 -0.031 0.000 0.292 209 Y C 2.365 178.310 175.900 0.075 0.000 1.130 209 Y CA 0.684 58.905 58.100 0.201 0.000 1.179 209 Y CB -1.334 37.154 38.460 0.047 0.000 0.998 209 Y HN -0.110 nan 8.280 nan 0.000 0.532 210 I N -1.045 119.602 120.570 0.129 0.000 2.179 210 I HA -0.285 3.866 4.170 -0.031 0.000 0.242 210 I C 2.180 178.287 176.117 -0.017 0.000 1.088 210 I CA 1.088 62.407 61.300 0.031 0.000 1.357 210 I CB -0.579 37.411 38.000 -0.017 0.000 1.051 210 I HN 0.013 nan 8.210 nan 0.000 0.409 211 V N 1.005 120.831 119.914 -0.147 0.000 2.287 211 V HA -0.331 3.770 4.120 -0.031 0.000 0.248 211 V C 2.710 178.732 176.094 -0.120 0.000 1.053 211 V CA 2.116 64.266 62.300 -0.250 0.000 1.027 211 V CB -1.066 30.459 31.823 -0.497 0.000 0.646 211 V HN 0.518 nan 8.190 nan 0.000 0.447 212 A N -0.826 121.957 122.820 -0.062 0.000 1.902 212 A HA -0.312 3.989 4.320 -0.031 0.000 0.217 212 A C 2.091 179.703 177.584 0.048 0.000 1.181 212 A CA 2.364 54.337 52.037 -0.107 0.000 0.623 212 A CB -0.864 17.735 19.000 -0.669 0.000 0.818 212 A HN 0.721 nan 8.150 nan 0.000 0.443 213 H N 0.299 119.383 119.070 0.023 0.000 2.353 213 H HA -0.076 4.461 4.556 -0.031 0.000 0.300 213 H C 1.977 177.331 175.328 0.042 0.000 1.090 213 H CA 2.025 58.112 56.048 0.065 0.000 1.327 213 H CB -0.007 29.754 29.762 -0.003 0.000 1.383 213 H HN 0.420 nan 8.280 nan 0.000 0.508 214 N N -0.338 118.382 118.700 0.033 0.000 2.216 214 N HA -0.122 4.599 4.740 -0.031 0.000 0.183 214 N C 1.767 177.189 175.510 -0.145 0.000 1.017 214 N CA 0.885 53.914 53.050 -0.036 0.000 0.861 214 N CB -0.471 38.003 38.487 -0.022 0.000 0.986 214 N HN 0.342 nan 8.380 nan 0.000 0.428 215 F N 1.310 121.050 119.950 -0.351 0.000 2.095 215 F HA -0.126 4.382 4.527 -0.032 0.000 0.298 215 F C 2.256 177.858 175.800 -0.330 0.000 1.104 215 F CA 0.775 58.305 58.000 -0.783 0.000 1.232 215 F CB -0.263 38.109 39.000 -1.047 0.000 0.987 215 F HN -0.022 nan 8.300 nan 0.000 0.475 216 L N -0.439 120.818 121.223 0.057 0.000 2.046 216 L HA -0.242 4.079 4.340 -0.031 0.000 0.208 216 L C 2.316 179.271 176.870 0.142 0.000 1.077 216 L CA 1.127 56.037 54.840 0.116 0.000 0.747 216 L CB -0.633 41.520 42.059 0.157 0.000 0.896 216 L HN 0.190 nan 8.230 nan 0.000 0.432 217 L N -1.252 120.025 121.223 0.090 0.000 2.093 217 L HA -0.172 4.149 4.340 -0.031 0.000 0.208 217 L C 2.672 179.637 176.870 0.157 0.000 1.085 217 L CA 0.976 55.876 54.840 0.099 0.000 0.755 217 L CB -0.443 41.643 42.059 0.045 0.000 0.904 217 L HN 0.198 nan 8.230 nan 0.000 0.435 218 S N -1.341 114.481 115.700 0.203 0.000 2.368 218 S HA -0.242 4.210 4.470 -0.031 0.000 0.224 218 S C 1.879 176.747 174.600 0.445 0.000 1.029 218 S CA 1.352 59.760 58.200 0.347 0.000 0.988 218 S CB -0.410 63.042 63.200 0.420 0.000 0.838 218 S HN 0.540 nan 8.310 nan 0.000 0.462 219 H N 1.961 121.265 119.070 0.389 0.000 2.319 219 H HA -0.026 4.511 4.556 -0.032 0.000 0.299 219 H C 2.073 177.508 175.328 0.178 0.000 1.092 219 H CA 1.803 58.039 56.048 0.314 0.000 1.302 219 H CB -0.540 29.375 29.762 0.255 0.000 1.373 219 H HN 0.309 nan 8.280 nan 0.000 0.497 220 A N 0.754 123.644 122.820 0.118 0.000 1.933 220 A HA -0.044 4.257 4.320 -0.031 0.000 0.218 220 A C 2.602 180.178 177.584 -0.013 0.000 1.175 220 A CA 1.654 53.697 52.037 0.010 0.000 0.628 220 A CB -1.289 17.736 19.000 0.041 0.000 0.814 220 A HN 0.656 nan 8.150 nan 0.000 0.444 221 A N -0.192 122.665 122.820 0.061 0.000 1.898 221 A HA 0.221 4.522 4.320 -0.031 0.000 0.216 221 A C 2.491 180.106 177.584 0.053 0.000 1.181 221 A CA 1.895 53.971 52.037 0.064 0.000 0.620 221 A CB -0.955 18.109 19.000 0.107 0.000 0.819 221 A HN 1.007 nan 8.150 nan 0.000 0.442 222 A N -0.603 122.268 122.820 0.085 0.000 1.930 222 A HA 0.029 4.330 4.320 -0.031 0.000 0.217 222 A C 2.220 179.826 177.584 0.036 0.000 1.175 222 A CA 1.748 53.819 52.037 0.057 0.000 0.627 222 A CB -0.816 18.226 19.000 0.071 0.000 0.815 222 A HN 0.353 nan 8.150 nan 0.000 0.443 223 V N -0.192 119.653 119.914 -0.116 0.000 2.307 223 V HA -0.206 3.895 4.120 -0.031 0.000 0.245 223 V C 3.068 179.119 176.094 -0.071 0.000 1.045 223 V CA 1.762 63.965 62.300 -0.161 0.000 1.024 223 V CB -1.226 30.409 31.823 -0.313 0.000 0.651 223 V HN 0.609 nan 8.190 nan 0.000 0.449 224 A N 0.595 123.379 122.820 -0.060 0.000 1.892 224 A HA -0.327 3.974 4.320 -0.031 0.000 0.218 224 A C 2.296 179.857 177.584 -0.039 0.000 1.188 224 A CA 2.567 54.576 52.037 -0.046 0.000 0.631 224 A CB -0.588 18.393 19.000 -0.033 0.000 0.822 224 A HN 0.492 nan 8.150 nan 0.000 0.447 225 R N -1.454 119.048 120.500 0.003 0.000 2.073 225 R HA -0.178 4.143 4.340 -0.031 0.000 0.234 225 R C 1.952 178.268 176.300 0.026 0.000 1.134 225 R CA 2.151 58.271 56.100 0.032 0.000 0.952 225 R CB -1.145 29.220 30.300 0.107 0.000 0.850 225 R HN 0.575 nan 8.270 nan 0.000 0.433 226 Y N 0.906 121.115 120.300 -0.151 0.000 2.081 226 Y HA -0.240 4.291 4.550 -0.032 0.000 0.280 226 Y C 2.119 177.857 175.900 -0.269 0.000 1.163 226 Y CA 2.399 60.245 58.100 -0.424 0.000 1.135 226 Y CB -0.212 37.695 38.460 -0.921 0.000 0.970 226 Y HN 0.048 nan 8.280 nan 0.000 0.498 227 R N -0.909 119.468 120.500 -0.204 0.000 2.081 227 R HA -0.130 4.191 4.340 -0.031 0.000 0.235 227 R C 2.330 178.484 176.300 -0.243 0.000 1.131 227 R CA 2.053 58.018 56.100 -0.225 0.000 0.960 227 R CB -0.680 29.556 30.300 -0.107 0.000 0.856 227 R HN 0.556 nan 8.270 nan 0.000 0.436 228 T N -1.635 112.799 114.554 -0.199 0.000 2.942 228 T HA -0.012 4.320 4.350 -0.031 0.000 0.265 228 T C 1.817 176.360 174.700 -0.262 0.000 1.062 228 T CA 0.827 62.813 62.100 -0.189 0.000 1.139 228 T CB 0.182 68.969 68.868 -0.135 0.000 0.883 228 T HN 0.143 nan 8.240 nan 0.000 0.468 229 K N -1.171 119.015 120.400 -0.357 0.000 2.329 229 K HA 0.221 4.522 4.320 -0.031 0.000 0.198 229 K C 1.182 177.313 176.600 -0.783 0.000 1.085 229 K CA 0.067 56.011 56.287 -0.571 0.000 0.961 229 K CB 0.425 32.511 32.500 -0.690 0.000 0.971 229 K HN 0.360 nan 8.250 nan 0.000 0.502 230 Y N 0.075 120.097 120.300 -0.463 0.000 2.581 230 Y HA 0.141 4.673 4.550 -0.031 0.000 0.271 230 Y C 2.217 177.718 175.900 -0.665 0.000 1.100 230 Y CA -0.063 57.708 58.100 -0.549 0.000 1.281 230 Y CB 0.142 38.241 38.460 -0.602 0.000 1.237 230 Y HN 0.017 nan 8.280 nan 0.000 0.514 231 Q N 1.303 120.649 119.800 -0.757 0.000 2.135 231 Q HA -0.185 4.136 4.340 -0.031 0.000 0.204 231 Q C 2.217 178.052 176.000 -0.276 0.000 0.981 231 Q CA 1.662 57.099 55.803 -0.611 0.000 0.856 231 Q CB -0.140 28.302 28.738 -0.493 0.000 0.902 231 Q HN 0.487 nan 8.270 nan 0.000 0.425 232 A N 0.712 123.392 122.820 -0.235 0.000 1.883 232 A HA -0.115 4.186 4.320 -0.031 0.000 0.217 232 A C 2.290 179.808 177.584 -0.111 0.000 1.186 232 A CA 2.217 54.164 52.037 -0.149 0.000 0.624 232 A CB -0.843 18.072 19.000 -0.142 0.000 0.822 232 A HN 0.520 nan 8.150 nan 0.000 0.444 233 A N -1.194 121.559 122.820 -0.112 0.000 1.898 233 A HA -0.081 4.220 4.320 -0.031 0.000 0.214 233 A C 2.122 179.684 177.584 -0.036 0.000 1.183 233 A CA 1.447 53.447 52.037 -0.062 0.000 0.622 233 A CB -0.405 18.567 19.000 -0.046 0.000 0.824 233 A HN 0.620 nan 8.150 nan 0.000 0.444 234 Q N -1.731 118.045 119.800 -0.040 0.000 2.250 234 Q HA -0.017 4.304 4.340 -0.031 0.000 0.200 234 Q C -0.215 175.799 176.000 0.024 0.000 0.941 234 Q CA 0.458 56.273 55.803 0.020 0.000 0.872 234 Q CB 0.234 29.024 28.738 0.087 0.000 0.965 234 Q HN 0.528 nan 8.270 nan 0.000 0.480 235 Q N -0.836 118.956 119.800 -0.013 0.000 2.475 235 Q HA -0.157 4.165 4.340 -0.031 0.000 0.280 235 Q C -0.027 175.983 176.000 0.016 0.000 1.234 235 Q CA 1.023 56.822 55.803 -0.007 0.000 0.873 235 Q CB -2.122 26.604 28.738 -0.020 0.000 1.256 235 Q HN 0.489 nan 8.270 nan 0.000 0.475 236 G N -0.281 108.593 108.800 0.124 0.000 2.671 236 G HA2 0.694 4.636 3.960 -0.031 0.000 0.275 236 G HA3 0.694 4.636 3.960 -0.031 0.000 0.275 236 G C -0.363 174.542 174.900 0.008 0.000 1.368 236 G CA -0.628 44.491 45.100 0.031 0.000 1.044 236 G HN 0.032 nan 8.290 nan 0.000 0.543 237 K N -1.552 118.733 120.400 -0.191 0.000 2.482 237 K HA 0.631 4.932 4.320 -0.031 0.000 0.257 237 K C -1.593 174.748 176.600 -0.432 0.000 0.969 237 K CA -0.679 55.435 56.287 -0.289 0.000 0.842 237 K CB 2.997 35.358 32.500 -0.233 0.000 1.359 237 K HN 0.241 nan 8.250 nan 0.000 0.441 238 V N 1.190 120.766 119.914 -0.564 0.000 2.623 238 V HA 0.618 4.719 4.120 -0.031 0.000 0.304 238 V C -0.002 175.782 176.094 -0.518 0.000 1.054 238 V CA -0.704 61.309 62.300 -0.478 0.000 0.882 238 V CB 1.571 33.103 31.823 -0.485 0.000 1.002 238 V HN 0.997 nan 8.190 nan 0.000 0.424 239 G N 3.037 111.586 108.800 -0.418 0.000 3.217 239 G HA2 0.895 4.836 3.960 -0.031 0.000 0.213 239 G HA3 0.895 4.836 3.960 -0.031 0.000 0.213 239 G C -1.334 173.766 174.900 0.333 0.000 1.294 239 G CA -0.683 44.368 45.100 -0.082 0.000 0.987 239 G HN 0.699 nan 8.290 nan 0.000 0.584 240 I N -0.981 119.820 120.570 0.385 0.000 2.827 240 I HA 0.537 4.689 4.170 -0.031 0.000 0.298 240 I C -1.359 174.820 176.117 0.102 0.000 1.235 240 I CA -0.899 60.512 61.300 0.186 0.000 1.021 240 I CB 2.382 40.258 38.000 -0.208 0.000 1.259 240 I HN 0.280 nan 8.210 nan 0.000 0.427 241 V N 7.307 127.157 119.914 -0.106 0.000 2.398 241 V HA 0.498 4.599 4.120 -0.031 0.000 0.286 241 V C -0.314 175.613 176.094 -0.278 0.000 1.026 241 V CA -0.403 61.736 62.300 -0.267 0.000 0.868 241 V CB 1.378 32.928 31.823 -0.455 0.000 0.982 241 V HN 0.440 nan 8.190 nan 0.000 0.443 242 L N 4.822 125.928 121.223 -0.194 0.000 2.365 242 L HA 0.593 4.914 4.340 -0.031 0.000 0.273 242 L C -0.304 176.553 176.870 -0.021 0.000 1.000 242 L CA -0.856 53.873 54.840 -0.185 0.000 0.819 242 L CB 2.173 44.148 42.059 -0.139 0.000 1.284 242 L HN 0.664 nan 8.230 nan 0.000 0.418 243 D N 1.485 121.902 120.400 0.029 0.000 2.302 243 D HA 0.231 4.852 4.640 -0.031 0.000 0.248 243 D C -1.057 175.558 176.300 0.524 0.000 1.094 243 D CA -0.097 54.046 54.000 0.239 0.000 0.897 243 D CB 2.343 43.272 40.800 0.216 0.000 1.200 243 D HN 0.182 nan 8.370 nan 0.000 0.429 244 F N 2.085 122.190 119.950 0.259 0.000 2.745 244 F HA 0.296 4.804 4.527 -0.032 0.000 0.343 244 F C -1.483 174.337 175.800 0.034 0.000 1.196 244 F CA -1.355 56.715 58.000 0.116 0.000 1.021 244 F CB 1.020 40.121 39.000 0.168 0.000 1.297 244 F HN 0.191 nan 8.300 nan 0.000 0.486 245 N N 4.660 123.300 118.700 -0.099 0.000 2.443 245 N HA 0.128 4.849 4.740 -0.031 0.000 0.295 245 N C -0.608 174.515 175.510 -0.645 0.000 1.076 245 N CA -0.336 52.577 53.050 -0.228 0.000 0.919 245 N CB 1.863 40.370 38.487 0.033 0.000 1.176 245 N HN 0.736 nan 8.380 nan 0.000 0.487 246 W N 2.660 123.518 121.300 -0.736 0.000 2.170 246 W HA 0.174 4.815 4.660 -0.032 0.000 0.336 246 W C -1.148 174.952 176.519 -0.699 0.000 1.283 246 W CA -0.089 56.832 57.345 -0.706 0.000 1.224 246 W CB 0.443 29.626 29.460 -0.461 0.000 1.132 246 W HN 0.443 nan 8.180 nan 0.000 0.571 247 Y N 3.428 123.056 120.300 -1.120 0.000 2.350 247 Y HA 0.185 4.716 4.550 -0.031 0.000 0.338 247 Y C -0.406 174.802 175.900 -1.153 0.000 0.961 247 Y CA -0.933 56.655 58.100 -0.853 0.000 1.100 247 Y CB 1.865 40.017 38.460 -0.513 0.000 1.179 247 Y HN 0.358 nan 8.280 nan 0.000 0.454 248 E N 2.183 122.177 120.200 -0.345 0.000 2.199 248 E HA 0.714 5.045 4.350 -0.031 0.000 0.265 248 E C -0.994 175.686 176.600 0.134 0.000 0.882 248 E CA -0.764 55.645 56.400 0.014 0.000 0.759 248 E CB 1.359 31.319 29.700 0.433 0.000 1.148 248 E HN 0.711 nan 8.360 nan 0.000 0.412 249 A N 4.452 127.329 122.820 0.095 0.000 2.546 249 A HA 0.020 4.322 4.320 -0.031 0.000 0.243 249 A C 0.969 178.620 177.584 0.112 0.000 1.063 249 A CA -0.098 51.983 52.037 0.073 0.000 0.757 249 A CB 0.063 19.091 19.000 0.047 0.000 0.991 249 A HN 0.883 nan 8.150 nan 0.000 0.503 250 L N 3.115 124.368 121.223 0.051 0.000 2.079 250 L HA -0.049 4.272 4.340 -0.031 0.000 0.210 250 L C 1.346 178.167 176.870 -0.082 0.000 1.081 250 L CA 2.677 57.484 54.840 -0.055 0.000 0.752 250 L CB -0.473 41.540 42.059 -0.076 0.000 0.896 250 L HN 0.965 nan 8.230 nan 0.000 0.433 251 S N -3.013 112.666 115.700 -0.035 0.000 2.732 251 S HA 0.302 4.754 4.470 -0.031 0.000 0.293 251 S C 0.244 174.842 174.600 -0.004 0.000 1.159 251 S CA -0.354 57.829 58.200 -0.030 0.000 0.847 251 S CB 0.861 64.040 63.200 -0.036 0.000 1.169 251 S HN 0.086 nan 8.310 nan 0.000 0.501 252 N N 1.213 119.912 118.700 -0.002 0.000 2.383 252 N HA 0.138 4.859 4.740 -0.031 0.000 0.192 252 N C 0.399 175.913 175.510 0.007 0.000 1.141 252 N CA 0.317 53.373 53.050 0.010 0.000 0.851 252 N CB -0.177 38.316 38.487 0.010 0.000 0.976 252 N HN 0.729 nan 8.380 nan 0.000 0.465 253 S N -1.737 113.963 115.700 -0.001 0.000 2.563 253 S HA -0.014 4.437 4.470 -0.031 0.000 0.284 253 S C 1.401 176.002 174.600 0.002 0.000 1.331 253 S CA -0.073 58.126 58.200 -0.002 0.000 1.047 253 S CB 0.761 63.956 63.200 -0.008 0.000 0.859 253 S HN 0.219 nan 8.310 nan 0.000 0.514 254 T N 1.538 116.093 114.554 0.003 0.000 2.699 254 T HA -0.196 4.135 4.350 -0.031 0.000 0.268 254 T C 1.712 176.412 174.700 -0.000 0.000 1.036 254 T CA 1.902 64.005 62.100 0.005 0.000 1.147 254 T CB -0.541 68.329 68.868 0.004 0.000 0.862 254 T HN 0.928 nan 8.240 nan 0.000 0.446 255 E N 0.876 121.073 120.200 -0.006 0.000 2.107 255 E HA -0.174 4.157 4.350 -0.031 0.000 0.191 255 E C 1.447 178.036 176.600 -0.019 0.000 0.982 255 E CA 1.297 57.690 56.400 -0.012 0.000 0.809 255 E CB -0.094 29.598 29.700 -0.013 0.000 0.756 255 E HN 0.333 nan 8.360 nan 0.000 0.459 256 D N 0.641 121.031 120.400 -0.017 0.000 2.149 256 D HA -0.130 4.491 4.640 -0.031 0.000 0.201 256 D C 2.090 178.379 176.300 -0.018 0.000 0.972 256 D CA 0.764 54.751 54.000 -0.022 0.000 0.835 256 D CB -0.216 40.573 40.800 -0.018 0.000 0.966 256 D HN 0.210 nan 8.370 nan 0.000 0.476 257 Q N 0.484 120.282 119.800 -0.003 0.000 2.084 257 Q HA -0.051 4.271 4.340 -0.031 0.000 0.202 257 Q C 2.196 178.194 176.000 -0.004 0.000 0.978 257 Q CA 1.160 56.968 55.803 0.007 0.000 0.844 257 Q CB -0.379 28.374 28.738 0.025 0.000 0.898 257 Q HN 0.258 nan 8.270 nan 0.000 0.426 258 A N 0.999 123.815 122.820 -0.007 0.000 1.933 258 A HA -0.071 4.230 4.320 -0.031 0.000 0.218 258 A C 2.326 179.890 177.584 -0.035 0.000 1.175 258 A CA 1.825 53.856 52.037 -0.010 0.000 0.628 258 A CB -0.594 18.402 19.000 -0.006 0.000 0.814 258 A HN 0.364 nan 8.150 nan 0.000 0.444 259 A N -0.074 122.715 122.820 -0.052 0.000 1.873 259 A HA 0.185 4.486 4.320 -0.031 0.000 0.215 259 A C 2.524 180.027 177.584 -0.136 0.000 1.186 259 A CA 2.033 54.017 52.037 -0.088 0.000 0.616 259 A CB -1.094 17.853 19.000 -0.089 0.000 0.823 259 A HN 1.075 nan 8.150 nan 0.000 0.442 260 A N -0.946 121.802 122.820 -0.120 0.000 1.908 260 A HA -0.236 4.065 4.320 -0.031 0.000 0.218 260 A C 2.160 179.629 177.584 -0.191 0.000 1.181 260 A CA 2.262 54.202 52.037 -0.163 0.000 0.627 260 A CB -0.499 18.428 19.000 -0.121 0.000 0.818 260 A HN 0.549 nan 8.150 nan 0.000 0.445 261 Q N -0.241 119.493 119.800 -0.110 0.000 2.123 261 Q HA -0.049 4.272 4.340 -0.031 0.000 0.199 261 Q C 2.170 178.130 176.000 -0.067 0.000 0.966 261 Q CA 1.587 57.353 55.803 -0.062 0.000 0.845 261 Q CB -0.295 28.453 28.738 0.017 0.000 0.907 261 Q HN 0.639 nan 8.270 nan 0.000 0.439 262 R N -0.514 119.942 120.500 -0.073 0.000 2.091 262 R HA -0.109 4.212 4.340 -0.031 0.000 0.238 262 R C 2.155 178.347 176.300 -0.179 0.000 1.136 262 R CA 1.244 57.321 56.100 -0.039 0.000 0.959 262 R CB -0.469 29.813 30.300 -0.030 0.000 0.856 262 R HN 0.362 nan 8.270 nan 0.000 0.437 263 A N 1.078 123.678 122.820 -0.367 0.000 1.902 263 A HA -0.176 4.125 4.320 -0.031 0.000 0.217 263 A C 2.102 179.314 177.584 -0.620 0.000 1.181 263 A CA 1.214 52.796 52.037 -0.757 0.000 0.623 263 A CB -0.350 17.997 19.000 -1.089 0.000 0.818 263 A HN 0.244 nan 8.150 nan 0.000 0.443 264 R N -0.345 119.992 120.500 -0.272 0.000 2.081 264 R HA -0.125 4.196 4.340 -0.031 0.000 0.235 264 R C 1.661 177.977 176.300 0.026 0.000 1.131 264 R CA 1.537 57.641 56.100 0.007 0.000 0.960 264 R CB -0.384 29.832 30.300 -0.139 0.000 0.856 264 R HN 0.474 nan 8.270 nan 0.000 0.436 265 D N -0.062 120.325 120.400 -0.021 0.000 2.117 265 D HA -0.126 4.495 4.640 -0.031 0.000 0.198 265 D C 1.642 177.848 176.300 -0.157 0.000 0.982 265 D CA 1.216 55.203 54.000 -0.021 0.000 0.828 265 D CB -0.141 40.630 40.800 -0.048 0.000 0.967 265 D HN 0.110 nan 8.370 nan 0.000 0.464 266 F N -0.261 119.399 119.950 -0.484 0.000 2.407 266 F HA -0.036 4.472 4.527 -0.032 0.000 0.299 266 F C 2.317 177.947 175.800 -0.284 0.000 1.097 266 F CA 0.822 58.402 58.000 -0.699 0.000 1.422 266 F CB -0.110 37.829 39.000 -1.768 0.000 1.067 266 F HN 0.108 nan 8.300 nan 0.000 0.539 267 H N -1.351 117.655 119.070 -0.106 0.000 2.284 267 H HA 0.006 4.543 4.556 -0.032 0.000 0.314 267 H C 1.962 177.510 175.328 0.367 0.000 1.058 267 H CA 1.460 57.703 56.048 0.324 0.000 1.394 267 H CB 0.064 30.123 29.762 0.495 0.000 1.431 267 H HN 0.076 nan 8.280 nan 0.000 0.537 268 I N 0.011 120.797 120.570 0.360 0.000 3.172 268 I HA 0.194 4.345 4.170 -0.031 0.000 0.278 268 I C 2.332 178.529 176.117 0.133 0.000 1.174 268 I CA 1.066 62.436 61.300 0.118 0.000 1.445 268 I CB -0.273 37.356 38.000 -0.618 0.000 1.175 268 I HN 0.391 nan 8.210 nan 0.000 0.447 269 G N 0.005 108.903 108.800 0.164 0.000 2.432 269 G HA2 -0.316 3.626 3.960 -0.031 0.000 0.219 269 G HA3 -0.316 3.626 3.960 -0.031 0.000 0.219 269 G C 1.478 176.486 174.900 0.181 0.000 1.135 269 G CA 0.681 45.896 45.100 0.192 0.000 0.767 269 G HN 0.499 nan 8.290 nan 0.000 0.550 270 W N 0.973 122.230 121.300 -0.071 0.000 2.308 270 W HA -0.158 4.483 4.660 -0.031 0.000 0.301 270 W C 1.858 178.157 176.519 -0.367 0.000 1.220 270 W CA 1.263 58.477 57.345 -0.218 0.000 1.240 270 W CB -0.498 28.760 29.460 -0.336 0.000 1.142 270 W HN 0.405 nan 8.180 nan 0.000 0.521 271 Y N -2.162 118.210 120.300 0.121 0.000 2.559 271 Y HA 0.112 4.644 4.550 -0.031 0.000 0.279 271 Y C 2.470 178.274 175.900 -0.160 0.000 1.117 271 Y CA 0.566 58.612 58.100 -0.089 0.000 1.263 271 Y CB -0.902 37.435 38.460 -0.204 0.000 1.230 271 Y HN -0.286 nan 8.280 nan 0.000 0.528 272 L N -0.031 121.140 121.223 -0.088 0.000 2.109 272 L HA -0.176 4.145 4.340 -0.031 0.000 0.207 272 L C 1.697 178.336 176.870 -0.385 0.000 1.086 272 L CA 1.274 55.882 54.840 -0.387 0.000 0.760 272 L CB -0.303 41.266 42.059 -0.816 0.000 0.910 272 L HN 0.326 nan 8.230 nan 0.000 0.437 273 D N -0.066 120.236 120.400 -0.163 0.000 2.097 273 D HA -0.135 4.486 4.640 -0.031 0.000 0.195 273 D C -0.531 175.594 176.300 -0.293 0.000 0.989 273 D CA 1.378 55.309 54.000 -0.116 0.000 0.827 273 D CB -1.014 39.786 40.800 0.000 0.000 0.966 273 D HN 0.265 nan 8.370 nan 0.000 0.456 274 P HA -0.098 nan 4.420 nan 0.000 0.215 274 P C 1.830 178.930 177.300 -0.333 0.000 1.157 274 P CA 0.834 63.701 63.100 -0.388 0.000 0.868 274 P CB -0.062 31.393 31.700 -0.409 0.000 0.788 275 L N -1.675 119.399 121.223 -0.248 0.000 2.141 275 L HA -0.123 4.198 4.340 -0.031 0.000 0.209 275 L C 2.154 178.924 176.870 -0.166 0.000 1.094 275 L CA 1.124 55.845 54.840 -0.199 0.000 0.763 275 L CB -0.507 41.441 42.059 -0.184 0.000 0.908 275 L HN -0.023 nan 8.230 nan 0.000 0.437 276 I N -0.934 119.531 120.570 -0.176 0.000 2.729 276 I HA -0.034 4.117 4.170 -0.031 0.000 0.256 276 I C 1.417 177.486 176.117 -0.081 0.000 1.115 276 I CA 0.935 62.177 61.300 -0.097 0.000 1.446 276 I CB -0.670 37.303 38.000 -0.045 0.000 1.176 276 I HN 0.281 nan 8.210 nan 0.000 0.446 277 N N 0.578 119.190 118.700 -0.147 0.000 2.220 277 N HA 0.119 4.840 4.740 -0.031 0.000 0.195 277 N C 1.322 176.717 175.510 -0.193 0.000 1.123 277 N CA 0.893 53.845 53.050 -0.162 0.000 0.874 277 N CB 1.003 39.344 38.487 -0.244 0.000 0.995 277 N HN 0.387 nan 8.380 nan 0.000 0.498 278 G N 1.446 110.089 108.800 -0.261 0.000 2.160 278 G HA2 -0.262 3.679 3.960 -0.031 0.000 0.251 278 G HA3 -0.262 3.679 3.960 -0.031 0.000 0.251 278 G C -0.307 174.494 174.900 -0.164 0.000 1.008 278 G CA 1.002 45.958 45.100 -0.239 0.000 0.724 278 G HN 0.743 nan 8.290 nan 0.000 0.514 279 H N -3.630 115.359 119.070 -0.134 0.000 3.042 279 H HA 0.662 5.199 4.556 -0.031 0.000 0.346 279 H C -0.567 174.767 175.328 0.010 0.000 1.294 279 H CA -1.681 54.344 56.048 -0.037 0.000 1.141 279 H CB 0.253 30.040 29.762 0.041 0.000 1.872 279 H HN 0.064 nan 8.280 nan 0.000 0.541 280 Y N 0.875 121.380 120.300 0.343 0.000 2.457 280 Y HA 0.238 4.769 4.550 -0.032 0.000 0.341 280 Y C -1.944 174.108 175.900 0.252 0.000 1.240 280 Y CA -1.937 56.306 58.100 0.238 0.000 1.437 280 Y CB 0.099 38.674 38.460 0.191 0.000 1.328 280 Y HN 0.563 nan 8.280 nan 0.000 0.588 281 P HA -0.065 nan 4.420 nan 0.000 0.265 281 P C 0.230 177.591 177.300 0.100 0.000 1.187 281 P CA 0.139 63.344 63.100 0.175 0.000 0.766 281 P CB 0.699 32.406 31.700 0.011 0.000 0.820 282 Q N 3.276 123.131 119.800 0.091 0.000 2.096 282 Q HA -0.194 4.127 4.340 -0.031 0.000 0.204 282 Q C 1.581 177.565 176.000 -0.027 0.000 0.982 282 Q CA 1.808 57.622 55.803 0.018 0.000 0.850 282 Q CB -1.086 27.654 28.738 0.003 0.000 0.901 282 Q HN 0.415 nan 8.270 nan 0.000 0.422 283 I N -0.510 120.034 120.570 -0.044 0.000 2.286 283 I HA -0.225 3.926 4.170 -0.031 0.000 0.248 283 I C 1.849 177.887 176.117 -0.131 0.000 1.115 283 I CA 1.409 62.681 61.300 -0.047 0.000 1.392 283 I CB -0.135 37.867 38.000 0.003 0.000 1.065 283 I HN 0.323 nan 8.210 nan 0.000 0.418 284 M N -0.954 118.439 119.600 -0.344 0.000 2.132 284 M HA -0.214 4.247 4.480 -0.031 0.000 0.263 284 M C 2.233 178.365 176.300 -0.280 0.000 1.065 284 M CA 1.564 56.541 55.300 -0.539 0.000 1.122 284 M CB -0.527 31.605 32.600 -0.779 0.000 1.365 284 M HN 0.256 nan 8.290 nan 0.000 0.411 285 Q N 0.534 120.240 119.800 -0.158 0.000 2.061 285 Q HA -0.208 4.113 4.340 -0.031 0.000 0.204 285 Q C 1.594 177.545 176.000 -0.081 0.000 0.984 285 Q CA 1.481 57.228 55.803 -0.093 0.000 0.846 285 Q CB -0.256 28.471 28.738 -0.017 0.000 0.902 285 Q HN 0.495 nan 8.270 nan 0.000 0.421 286 D N 0.350 120.716 120.400 -0.056 0.000 2.117 286 D HA -0.101 4.520 4.640 -0.031 0.000 0.197 286 D C 1.917 178.204 176.300 -0.022 0.000 0.987 286 D CA 1.032 55.013 54.000 -0.031 0.000 0.829 286 D CB -0.036 40.756 40.800 -0.013 0.000 0.961 286 D HN 0.215 nan 8.370 nan 0.000 0.460 287 L N -0.071 121.150 121.223 -0.002 0.000 2.202 287 L HA 0.005 4.327 4.340 -0.031 0.000 0.205 287 L C 2.277 179.145 176.870 -0.002 0.000 1.083 287 L CA 0.338 55.203 54.840 0.042 0.000 0.790 287 L CB 0.069 42.230 42.059 0.170 0.000 0.942 287 L HN -0.093 nan 8.230 nan 0.000 0.452 288 V N -1.006 118.860 119.914 -0.079 0.000 2.725 288 V HA -0.043 4.058 4.120 -0.031 0.000 0.247 288 V C 1.247 177.215 176.094 -0.209 0.000 1.058 288 V CA 0.572 62.747 62.300 -0.208 0.000 1.080 288 V CB -0.314 31.200 31.823 -0.516 0.000 0.713 288 V HN 0.413 nan 8.190 nan 0.000 0.465 289 K N -0.424 119.877 120.400 -0.166 0.000 1.791 289 K HA -0.308 3.993 4.320 -0.031 0.000 0.140 289 K C 0.795 177.308 176.600 -0.144 0.000 1.312 289 K CA 1.680 57.894 56.287 -0.122 0.000 0.382 289 K CB -1.420 31.032 32.500 -0.080 0.000 0.635 289 K HN 0.271 nan 8.250 nan 0.000 0.838 290 D N 0.884 121.218 120.400 -0.110 0.000 2.371 290 D HA -0.005 4.616 4.640 -0.031 0.000 0.221 290 D C 1.560 177.784 176.300 -0.128 0.000 0.986 290 D CA 0.766 54.704 54.000 -0.103 0.000 0.899 290 D CB -0.049 40.711 40.800 -0.067 0.000 0.902 290 D HN 0.228 nan 8.370 nan 0.000 0.530 291 R N -0.289 120.113 120.500 -0.164 0.000 2.276 291 R HA 0.052 4.373 4.340 -0.031 0.000 0.203 291 R C 0.349 176.454 176.300 -0.324 0.000 1.017 291 R CA -0.055 55.934 56.100 -0.184 0.000 1.010 291 R CB 0.177 30.384 30.300 -0.155 0.000 0.900 291 R HN 0.037 nan 8.270 nan 0.000 0.469 292 L N 2.344 123.326 121.223 -0.403 0.000 2.260 292 L HA 0.324 4.646 4.340 -0.031 0.000 0.289 292 L C -2.419 174.274 176.870 -0.295 0.000 1.057 292 L CA -2.477 52.087 54.840 -0.459 0.000 0.811 292 L CB 0.918 42.649 42.059 -0.548 0.000 1.184 292 L HN -0.204 nan 8.230 nan 0.000 0.429 293 P HA 0.129 nan 4.420 nan 0.000 0.268 293 P C -1.324 175.790 177.300 -0.309 0.000 1.208 293 P CA -0.159 62.668 63.100 -0.455 0.000 0.777 293 P CB 0.440 31.527 31.700 -1.022 0.000 0.875 294 K N 1.921 122.193 120.400 -0.214 0.000 2.213 294 K HA 0.418 4.720 4.320 -0.031 0.000 0.270 294 K C -0.583 176.024 176.600 0.011 0.000 1.002 294 K CA -0.285 55.986 56.287 -0.027 0.000 0.868 294 K CB 0.032 32.544 32.500 0.020 0.000 1.093 294 K HN 0.240 nan 8.250 nan 0.000 0.454 295 F N 1.635 121.726 119.950 0.235 0.000 2.538 295 F HA 0.047 4.555 4.527 -0.032 0.000 0.371 295 F C 1.503 177.359 175.800 0.093 0.000 1.087 295 F CA -0.173 57.927 58.000 0.167 0.000 1.250 295 F CB 0.219 39.245 39.000 0.043 0.000 1.110 295 F HN 0.496 nan 8.300 nan 0.000 0.570 296 T N 1.362 116.071 114.554 0.258 0.000 2.856 296 T HA 0.125 4.456 4.350 -0.031 0.000 0.306 296 T C -1.792 172.992 174.700 0.140 0.000 1.062 296 T CA -1.419 60.775 62.100 0.156 0.000 1.083 296 T CB 0.963 69.898 68.868 0.113 0.000 0.984 296 T HN 0.318 nan 8.240 nan 0.000 0.542 297 P HA -0.108 nan 4.420 nan 0.000 0.216 297 P C 1.263 178.586 177.300 0.038 0.000 1.153 297 P CA 1.177 64.312 63.100 0.057 0.000 0.858 297 P CB 0.040 31.764 31.700 0.040 0.000 0.789 298 E N -0.655 119.571 120.200 0.043 0.000 2.072 298 E HA -0.163 4.168 4.350 -0.031 0.000 0.191 298 E C 2.189 178.802 176.600 0.021 0.000 0.985 298 E CA 1.120 57.536 56.400 0.026 0.000 0.801 298 E CB -0.797 28.920 29.700 0.029 0.000 0.750 298 E HN 0.377 nan 8.360 nan 0.000 0.452 299 Q N 0.063 119.900 119.800 0.063 0.000 2.050 299 Q HA -0.095 4.226 4.340 -0.031 0.000 0.202 299 Q C 2.254 178.210 176.000 -0.073 0.000 0.980 299 Q CA 1.430 57.277 55.803 0.073 0.000 0.840 299 Q CB -0.263 28.622 28.738 0.245 0.000 0.898 299 Q HN 0.315 nan 8.270 nan 0.000 0.424 300 A N 1.144 123.909 122.820 -0.092 0.000 1.908 300 A HA -0.240 4.062 4.320 -0.031 0.000 0.218 300 A C 2.061 179.520 177.584 -0.208 0.000 1.181 300 A CA 1.786 53.651 52.037 -0.286 0.000 0.627 300 A CB -0.439 18.490 19.000 -0.119 0.000 0.818 300 A HN 0.124 nan 8.150 nan 0.000 0.445 301 R N -0.766 119.674 120.500 -0.101 0.000 2.148 301 R HA 0.011 4.332 4.340 -0.031 0.000 0.227 301 R C 1.758 178.009 176.300 -0.082 0.000 1.103 301 R CA 1.209 57.263 56.100 -0.077 0.000 0.983 301 R CB -0.785 29.491 30.300 -0.039 0.000 0.874 301 R HN 0.427 nan 8.270 nan 0.000 0.451 302 L N -0.621 120.553 121.223 -0.082 0.000 2.109 302 L HA -0.025 4.296 4.340 -0.031 0.000 0.207 302 L C 1.915 178.730 176.870 -0.091 0.000 1.086 302 L CA 1.295 56.094 54.840 -0.069 0.000 0.760 302 L CB -0.241 41.795 42.059 -0.039 0.000 0.910 302 L HN 0.016 nan 8.230 nan 0.000 0.437 303 V N -0.774 119.037 119.914 -0.171 0.000 2.379 303 V HA -0.176 3.925 4.120 -0.031 0.000 0.245 303 V C 1.400 177.387 176.094 -0.178 0.000 1.044 303 V CA 0.847 63.021 62.300 -0.210 0.000 1.036 303 V CB -0.598 30.923 31.823 -0.503 0.000 0.664 303 V HN 0.320 nan 8.190 nan 0.000 0.453 304 K N 0.546 120.824 120.400 -0.203 0.000 2.447 304 K HA 0.227 4.528 4.320 -0.031 0.000 0.281 304 K C 1.093 177.639 176.600 -0.090 0.000 1.031 304 K CA 0.842 57.038 56.287 -0.150 0.000 1.019 304 K CB 0.190 32.611 32.500 -0.133 0.000 0.918 304 K HN 0.486 nan 8.250 nan 0.000 0.476 305 G N 2.477 111.234 108.800 -0.072 0.000 2.162 305 G HA2 -0.325 3.616 3.960 -0.031 0.000 0.260 305 G HA3 -0.325 3.616 3.960 -0.031 0.000 0.260 305 G C 0.523 175.403 174.900 -0.032 0.000 0.976 305 G CA 0.767 45.839 45.100 -0.046 0.000 0.655 305 G HN 0.777 nan 8.290 nan 0.000 0.533 306 S N -1.053 114.642 115.700 -0.008 0.000 2.650 306 S HA 0.644 5.095 4.470 -0.031 0.000 0.219 306 S C 0.948 175.641 174.600 0.155 0.000 0.960 306 S CA 1.060 59.285 58.200 0.042 0.000 0.925 306 S CB 0.511 63.755 63.200 0.074 0.000 0.775 306 S HN 1.875 nan 8.310 nan 0.000 0.525 307 A N 0.980 123.845 122.820 0.075 0.000 2.304 307 A HA 0.580 4.881 4.320 -0.031 0.000 0.314 307 A C 0.266 177.787 177.584 -0.105 0.000 1.187 307 A CA -0.708 51.341 52.037 0.020 0.000 0.810 307 A CB 0.851 19.842 19.000 -0.016 0.000 1.183 307 A HN 0.145 nan 8.150 nan 0.000 0.487 308 D N 0.649 120.882 120.400 -0.278 0.000 2.224 308 D HA 0.050 4.671 4.640 -0.031 0.000 0.205 308 D C -0.123 176.034 176.300 -0.239 0.000 0.965 308 D CA 2.091 55.897 54.000 -0.324 0.000 0.852 308 D CB -0.051 40.459 40.800 -0.483 0.000 0.947 308 D HN 0.676 nan 8.370 nan 0.000 0.494 309 Y N -1.866 118.459 120.300 0.042 0.000 2.656 309 Y HA 0.487 5.018 4.550 -0.032 0.000 0.334 309 Y C -1.093 174.876 175.900 0.114 0.000 1.179 309 Y CA -1.658 56.491 58.100 0.082 0.000 1.050 309 Y CB 0.803 39.328 38.460 0.108 0.000 1.308 309 Y HN -0.370 nan 8.280 nan 0.000 0.456 310 I N 2.400 123.184 120.570 0.356 0.000 2.354 310 I HA 0.437 4.588 4.170 -0.031 0.000 0.286 310 I C 0.590 176.866 176.117 0.264 0.000 1.007 310 I CA -0.652 60.793 61.300 0.241 0.000 1.167 310 I CB 0.934 39.000 38.000 0.109 0.000 1.320 310 I HN 0.936 nan 8.210 nan 0.000 0.458 311 G N 7.496 116.456 108.800 0.267 0.000 2.364 311 G HA2 0.445 4.386 3.960 -0.031 0.000 0.267 311 G HA3 0.445 4.386 3.960 -0.031 0.000 0.267 311 G C -0.198 174.701 174.900 -0.003 0.000 1.233 311 G CA -0.264 44.866 45.100 0.051 0.000 0.885 311 G HN 0.403 nan 8.290 nan 0.000 0.490 312 I N 2.645 123.235 120.570 0.033 0.000 2.355 312 I HA 0.195 4.346 4.170 -0.031 0.000 0.288 312 I C -0.680 175.458 176.117 0.035 0.000 0.999 312 I CA -1.349 60.003 61.300 0.086 0.000 1.163 312 I CB 1.455 39.573 38.000 0.196 0.000 1.316 312 I HN 0.308 nan 8.210 nan 0.000 0.454 313 N N 6.140 124.858 118.700 0.031 0.000 2.406 313 N HA 0.173 4.894 4.740 -0.031 0.000 0.251 313 N C -0.165 175.392 175.510 0.079 0.000 1.069 313 N CA -0.157 52.899 53.050 0.010 0.000 0.947 313 N CB 1.159 39.676 38.487 0.050 0.000 1.111 313 N HN 0.425 nan 8.380 nan 0.000 0.497 314 Q N 2.310 122.079 119.800 -0.052 0.000 2.333 314 Q HA 0.288 4.609 4.340 -0.031 0.000 0.268 314 Q C -0.721 175.239 176.000 -0.067 0.000 1.007 314 Q CA -0.353 55.478 55.803 0.047 0.000 0.810 314 Q CB 1.141 29.945 28.738 0.110 0.000 1.264 314 Q HN 0.625 nan 8.270 nan 0.000 0.452 315 Y N 0.656 121.147 120.300 0.319 0.000 2.784 315 Y HA 0.210 4.741 4.550 -0.032 0.000 0.267 315 Y C 0.983 177.157 175.900 0.458 0.000 1.117 315 Y CA 0.136 58.491 58.100 0.424 0.000 1.231 315 Y CB 1.413 40.209 38.460 0.560 0.000 1.441 315 Y HN 0.515 nan 8.280 nan 0.000 0.469 316 T N -0.623 114.243 114.554 0.520 0.000 2.681 316 T HA 0.838 5.169 4.350 -0.031 0.000 0.296 316 T C -1.886 172.887 174.700 0.121 0.000 1.157 316 T CA -0.143 62.181 62.100 0.374 0.000 1.025 316 T CB 1.411 70.588 68.868 0.515 0.000 1.441 316 T HN 0.154 nan 8.240 nan 0.000 0.504 317 A N 0.802 123.633 122.820 0.018 0.000 2.572 317 A HA 0.800 5.101 4.320 -0.031 0.000 0.295 317 A C -1.104 176.373 177.584 -0.179 0.000 1.072 317 A CA -0.567 51.363 52.037 -0.178 0.000 0.691 317 A CB 1.776 20.532 19.000 -0.406 0.000 1.291 317 A HN 0.741 nan 8.150 nan 0.000 0.404 318 S N -0.069 115.468 115.700 -0.272 0.000 2.548 318 S HA 0.666 5.117 4.470 -0.031 0.000 0.286 318 S C -1.389 173.021 174.600 -0.317 0.000 1.098 318 S CA -0.381 57.640 58.200 -0.298 0.000 0.930 318 S CB 0.837 63.985 63.200 -0.087 0.000 1.070 318 S HN 0.475 nan 8.310 nan 0.000 0.480 319 Y N 1.772 121.948 120.300 -0.207 0.000 2.346 319 Y HA 0.443 4.974 4.550 -0.031 0.000 0.330 319 Y C 0.530 176.317 175.900 -0.189 0.000 1.178 319 Y CA -0.369 57.656 58.100 -0.125 0.000 1.331 319 Y CB 0.492 38.899 38.460 -0.088 0.000 1.253 319 Y HN 0.317 nan 8.280 nan 0.000 0.529 320 M N 3.425 123.050 119.600 0.041 0.000 2.321 320 M HA 0.323 4.784 4.480 -0.031 0.000 0.315 320 M C -0.707 175.558 176.300 -0.058 0.000 1.052 320 M CA -0.903 54.344 55.300 -0.088 0.000 0.936 320 M CB 2.029 34.541 32.600 -0.146 0.000 1.639 320 M HN 0.581 nan 8.290 nan 0.000 0.433 321 K N 0.882 121.234 120.400 -0.079 0.000 2.221 321 K HA 0.734 5.035 4.320 -0.031 0.000 0.258 321 K C 0.025 176.587 176.600 -0.063 0.000 0.944 321 K CA -0.345 55.909 56.287 -0.055 0.000 0.823 321 K CB 2.054 34.531 32.500 -0.038 0.000 1.113 321 K HN 0.886 nan 8.250 nan 0.000 0.431 322 G N 1.462 110.233 108.800 -0.048 0.000 2.532 322 G HA2 0.444 4.385 3.960 -0.031 0.000 0.291 322 G HA3 0.444 4.385 3.960 -0.031 0.000 0.291 322 G C -1.088 173.790 174.900 -0.035 0.000 1.349 322 G CA -0.294 44.779 45.100 -0.046 0.000 1.038 322 G HN 0.672 nan 8.290 nan 0.000 0.518 323 Q N -1.636 118.145 119.800 -0.031 0.000 2.776 323 Q HA 0.234 4.555 4.340 -0.031 0.000 0.289 323 Q C -1.620 174.367 176.000 -0.022 0.000 0.912 323 Q CA -0.997 54.791 55.803 -0.025 0.000 0.789 323 Q CB 0.941 29.662 28.738 -0.028 0.000 1.498 323 Q HN 0.381 nan 8.270 nan 0.000 0.408 324 Q N 1.376 121.166 119.800 -0.017 0.000 2.313 324 Q HA 0.303 4.624 4.340 -0.031 0.000 0.266 324 Q C -0.606 175.385 176.000 -0.015 0.000 0.989 324 Q CA 0.059 55.853 55.803 -0.014 0.000 0.890 324 Q CB 0.690 29.422 28.738 -0.011 0.000 1.200 324 Q HN 0.610 nan 8.270 nan 0.000 0.396 325 L N 4.630 125.845 121.223 -0.013 0.000 2.513 325 L HA 0.034 4.355 4.340 -0.031 0.000 0.272 325 L C 0.269 177.132 176.870 -0.012 0.000 1.187 325 L CA 0.369 55.201 54.840 -0.013 0.000 0.895 325 L CB 0.203 42.258 42.059 -0.007 0.000 1.147 325 L HN 0.406 nan 8.230 nan 0.000 0.483 326 M N 2.953 122.545 119.600 -0.015 0.000 2.508 326 M HA 0.270 4.731 4.480 -0.031 0.000 0.327 326 M C -0.329 175.964 176.300 -0.011 0.000 1.160 326 M CA -0.981 54.311 55.300 -0.013 0.000 0.980 326 M CB 1.572 34.163 32.600 -0.015 0.000 1.693 326 M HN 0.383 nan 8.290 nan 0.000 0.452 327 Q N 2.515 122.310 119.800 -0.009 0.000 2.286 327 Q HA 0.199 4.520 4.340 -0.031 0.000 0.267 327 Q C -1.423 174.572 176.000 -0.009 0.000 1.028 327 Q CA 0.910 56.708 55.803 -0.008 0.000 0.901 327 Q CB 0.573 29.307 28.738 -0.007 0.000 1.183 327 Q HN 0.567 nan 8.270 nan 0.000 0.392 328 Q N 2.417 122.212 119.800 -0.009 0.000 2.331 328 Q HA 0.369 4.690 4.340 -0.031 0.000 0.272 328 Q C -0.972 175.025 176.000 -0.005 0.000 1.062 328 Q CA -0.827 54.971 55.803 -0.009 0.000 0.806 328 Q CB 2.122 30.852 28.738 -0.014 0.000 1.312 328 Q HN 0.589 nan 8.270 nan 0.000 0.431 329 T N 3.984 118.536 114.554 -0.003 0.000 2.831 329 T HA 0.113 4.444 4.350 -0.031 0.000 0.291 329 T C -2.220 172.483 174.700 0.005 0.000 0.981 329 T CA -0.630 61.471 62.100 0.001 0.000 1.174 329 T CB -0.150 68.719 68.868 0.001 0.000 0.929 329 T HN 0.235 nan 8.240 nan 0.000 0.532 330 P HA 0.153 nan 4.420 nan 0.000 0.267 330 P C 0.818 178.137 177.300 0.032 0.000 1.205 330 P CA -0.187 62.930 63.100 0.027 0.000 0.765 330 P CB 0.622 32.343 31.700 0.036 0.000 0.828 331 T N -1.671 112.903 114.554 0.034 0.000 3.028 331 T HA 0.269 4.600 4.350 -0.031 0.000 0.250 331 T C 0.474 175.205 174.700 0.052 0.000 0.979 331 T CA 0.369 62.487 62.100 0.031 0.000 1.004 331 T CB -0.042 68.831 68.868 0.008 0.000 1.120 331 T HN 0.531 nan 8.240 nan 0.000 0.482 332 S N -0.553 115.184 115.700 0.063 0.000 2.595 332 S HA 0.418 4.870 4.470 -0.031 0.000 0.270 332 S C 0.163 174.844 174.600 0.135 0.000 1.145 332 S CA -0.501 57.755 58.200 0.094 0.000 0.825 332 S CB 0.807 64.031 63.200 0.040 0.000 1.107 332 S HN 0.176 nan 8.310 nan 0.000 0.461 333 Y N 2.356 122.680 120.300 0.040 0.000 2.114 333 Y HA -0.130 4.401 4.550 -0.031 0.000 0.282 333 Y C 2.272 178.196 175.900 0.040 0.000 1.165 333 Y CA 2.655 60.775 58.100 0.033 0.000 1.148 333 Y CB -0.892 37.436 38.460 -0.220 0.000 0.972 333 Y HN 0.696 nan 8.280 nan 0.000 0.504 334 S N 0.543 116.034 115.700 -0.349 0.000 2.359 334 S HA -0.227 4.224 4.470 -0.031 0.000 0.224 334 S C 2.222 176.438 174.600 -0.640 0.000 1.035 334 S CA 1.378 59.139 58.200 -0.730 0.000 1.018 334 S CB -0.922 62.028 63.200 -0.417 0.000 0.876 334 S HN 0.676 nan 8.310 nan 0.000 0.448 335 A N 1.378 124.018 122.820 -0.300 0.000 2.119 335 A HA -0.065 4.236 4.320 -0.031 0.000 0.217 335 A C 1.599 179.076 177.584 -0.179 0.000 1.153 335 A CA 1.101 53.014 52.037 -0.206 0.000 0.692 335 A CB -0.395 18.541 19.000 -0.106 0.000 0.799 335 A HN 0.301 nan 8.150 nan 0.000 0.458 336 D N -0.778 119.529 120.400 -0.154 0.000 2.218 336 D HA -0.153 4.468 4.640 -0.031 0.000 0.204 336 D C 1.309 177.342 176.300 -0.445 0.000 0.976 336 D CA 0.855 54.773 54.000 -0.138 0.000 0.853 336 D CB -0.267 40.596 40.800 0.104 0.000 0.939 336 D HN 0.707 nan 8.370 nan 0.000 0.481 337 W N 1.011 121.692 121.300 -1.032 0.000 2.425 337 W HA 0.022 4.663 4.660 -0.032 0.000 0.277 337 W C 0.763 176.937 176.519 -0.574 0.000 1.231 337 W CA 0.089 56.719 57.345 -1.191 0.000 1.248 337 W CB -0.920 28.000 29.460 -0.898 0.000 1.117 337 W HN 0.085 nan 8.180 nan 0.000 0.568 338 Q N -0.506 119.194 119.800 -0.167 0.000 2.439 338 Q HA -0.146 4.175 4.340 -0.031 0.000 0.325 338 Q C -0.362 175.583 176.000 -0.093 0.000 1.372 338 Q CA 0.694 56.431 55.803 -0.109 0.000 0.909 338 Q CB -2.094 26.595 28.738 -0.082 0.000 1.167 338 Q HN 0.220 nan 8.270 nan 0.000 0.418 339 V N -3.903 115.949 119.914 -0.103 0.000 3.074 339 V HA 0.860 4.961 4.120 -0.031 0.000 0.314 339 V C -0.009 176.020 176.094 -0.107 0.000 1.117 339 V CA -0.712 61.514 62.300 -0.125 0.000 1.014 339 V CB 2.667 34.379 31.823 -0.185 0.000 1.057 339 V HN 0.098 nan 8.190 nan 0.000 0.438 340 T N 2.142 116.633 114.554 -0.106 0.000 2.815 340 T HA 0.565 4.896 4.350 -0.031 0.000 0.289 340 T C -0.953 173.718 174.700 -0.049 0.000 1.000 340 T CA -0.018 62.070 62.100 -0.020 0.000 0.958 340 T CB 0.478 69.343 68.868 -0.005 0.000 0.944 340 T HN 0.579 nan 8.240 nan 0.000 0.442 341 Y N 1.908 122.174 120.300 -0.058 0.000 2.511 341 Y HA 0.409 4.940 4.550 -0.031 0.000 0.332 341 Y C 0.489 176.294 175.900 -0.158 0.000 1.177 341 Y CA -0.279 57.745 58.100 -0.128 0.000 1.422 341 Y CB 0.494 38.935 38.460 -0.032 0.000 1.271 341 Y HN 0.291 nan 8.280 nan 0.000 0.550 342 V N 4.625 124.411 119.914 -0.214 0.000 2.686 342 V HA 0.233 4.335 4.120 -0.031 0.000 0.306 342 V C -0.673 175.226 176.094 -0.325 0.000 1.065 342 V CA -0.903 61.330 62.300 -0.112 0.000 0.894 342 V CB 1.624 33.443 31.823 -0.006 0.000 1.004 342 V HN 0.657 nan 8.190 nan 0.000 0.424 343 F N 2.433 122.473 119.950 0.150 0.000 2.654 343 F HA 0.695 5.203 4.527 -0.031 0.000 0.303 343 F C 0.849 176.764 175.800 0.190 0.000 1.099 343 F CA 0.105 58.146 58.000 0.068 0.000 1.270 343 F CB 0.801 39.700 39.000 -0.168 0.000 1.024 343 F HN 0.519 nan 8.300 nan 0.000 0.548 344 A N 0.851 123.859 122.820 0.314 0.000 2.449 344 A HA 0.732 5.033 4.320 -0.031 0.000 0.302 344 A C -0.970 176.602 177.584 -0.020 0.000 1.048 344 A CA -0.698 51.473 52.037 0.223 0.000 0.708 344 A CB 1.817 20.912 19.000 0.158 0.000 1.274 344 A HN 0.076 nan 8.150 nan 0.000 0.410 345 K N 1.640 121.963 120.400 -0.128 0.000 2.468 345 K HA 0.391 4.692 4.320 -0.031 0.000 0.252 345 K C -0.684 175.847 176.600 -0.116 0.000 0.932 345 K CA -0.566 55.520 56.287 -0.334 0.000 0.794 345 K CB 0.814 32.803 32.500 -0.852 0.000 1.241 345 K HN 0.711 nan 8.250 nan 0.000 0.428 346 N N 2.235 120.880 118.700 -0.092 0.000 2.721 346 N HA -0.212 4.509 4.740 -0.031 0.000 0.249 346 N C 0.476 175.988 175.510 0.003 0.000 1.072 346 N CA 1.574 54.602 53.050 -0.036 0.000 0.710 346 N CB -1.362 37.106 38.487 -0.032 0.000 0.993 346 N HN 1.092 nan 8.380 nan 0.000 0.547 347 G N -1.847 106.961 108.800 0.013 0.000 2.184 347 G HA2 -0.350 3.591 3.960 -0.031 0.000 0.264 347 G HA3 -0.350 3.591 3.960 -0.031 0.000 0.264 347 G C -0.063 174.878 174.900 0.068 0.000 0.975 347 G CA 0.918 46.042 45.100 0.039 0.000 0.642 347 G HN 0.404 nan 8.290 nan 0.000 0.536 348 K N 0.582 121.034 120.400 0.087 0.000 2.259 348 K HA 0.528 4.829 4.320 -0.031 0.000 0.252 348 K C -2.662 174.055 176.600 0.195 0.000 0.936 348 K CA -2.079 54.287 56.287 0.132 0.000 0.810 348 K CB 2.295 34.876 32.500 0.135 0.000 1.143 348 K HN -0.013 nan 8.250 nan 0.000 0.427 349 P HA 0.172 nan 4.420 nan 0.000 0.271 349 P C 1.024 178.513 177.300 0.315 0.000 1.218 349 P CA -0.258 63.002 63.100 0.266 0.000 0.780 349 P CB 0.661 32.513 31.700 0.252 0.000 0.901 350 I N 0.259 121.026 120.570 0.329 0.000 2.335 350 I HA -0.096 4.055 4.170 -0.031 0.000 0.251 350 I C 0.814 177.054 176.117 0.205 0.000 1.129 350 I CA 1.744 63.189 61.300 0.240 0.000 1.402 350 I CB -0.262 37.644 38.000 -0.155 0.000 1.069 350 I HN 0.530 nan 8.210 nan 0.000 0.424 351 G N -0.365 108.585 108.800 0.250 0.000 2.547 351 G HA2 0.377 4.318 3.960 -0.031 0.000 0.291 351 G HA3 0.377 4.318 3.960 -0.031 0.000 0.291 351 G C -3.045 172.033 174.900 0.297 0.000 1.471 351 G CA -0.744 44.502 45.100 0.244 0.000 0.798 351 G HN -0.133 nan 8.290 nan 0.000 0.504 352 P HA 0.247 nan 4.420 nan 0.000 0.274 352 P C -0.748 176.575 177.300 0.037 0.000 1.237 352 P CA -0.063 63.109 63.100 0.120 0.000 0.793 352 P CB 1.066 32.817 31.700 0.086 0.000 0.977 353 Q N 0.096 119.830 119.800 -0.109 0.000 2.230 353 Q HA 0.560 4.881 4.340 -0.031 0.000 0.253 353 Q C 0.377 176.235 176.000 -0.237 0.000 0.919 353 Q CA -0.788 54.828 55.803 -0.311 0.000 0.908 353 Q CB 1.612 30.062 28.738 -0.481 0.000 1.245 353 Q HN 0.527 nan 8.270 nan 0.000 0.437 354 A N 1.561 124.203 122.820 -0.297 0.000 2.495 354 A HA 0.001 4.302 4.320 -0.031 0.000 0.260 354 A C 0.912 178.291 177.584 -0.342 0.000 1.608 354 A CA 0.485 52.335 52.037 -0.311 0.000 0.834 354 A CB -0.178 18.579 19.000 -0.404 0.000 1.526 354 A HN 0.955 nan 8.150 nan 0.000 0.578 355 N N -0.756 117.729 118.700 -0.358 0.000 2.142 355 N HA -0.068 4.653 4.740 -0.031 0.000 0.186 355 N C 0.395 175.703 175.510 -0.336 0.000 1.023 355 N CA 1.375 54.247 53.050 -0.296 0.000 0.852 355 N CB -0.182 38.153 38.487 -0.255 0.000 0.998 355 N HN 0.408 nan 8.380 nan 0.000 0.424 356 S N 0.818 116.230 115.700 -0.480 0.000 2.531 356 S HA 0.078 4.530 4.470 -0.031 0.000 0.279 356 S C 0.747 174.956 174.600 -0.652 0.000 1.305 356 S CA -0.653 57.204 58.200 -0.572 0.000 1.058 356 S CB 0.841 63.498 63.200 -0.905 0.000 0.899 356 S HN 0.353 nan 8.310 nan 0.000 0.493 357 N N 2.847 121.307 118.700 -0.400 0.000 2.223 357 N HA -0.105 4.617 4.740 -0.031 0.000 0.185 357 N C 1.603 176.898 175.510 -0.358 0.000 1.016 357 N CA 1.062 53.917 53.050 -0.325 0.000 0.863 357 N CB -0.135 38.271 38.487 -0.135 0.000 0.983 357 N HN 0.893 nan 8.380 nan 0.000 0.429 358 W N 0.163 121.380 121.300 -0.139 0.000 2.678 358 W HA 0.220 4.861 4.660 -0.032 0.000 0.256 358 W C 0.094 176.630 176.519 0.028 0.000 1.280 358 W CA -0.372 56.962 57.345 -0.019 0.000 1.345 358 W CB -0.648 28.838 29.460 0.044 0.000 1.118 358 W HN -0.088 nan 8.180 nan 0.000 0.629 359 L N 2.601 123.402 121.223 -0.703 0.000 2.328 359 L HA 0.278 4.599 4.340 -0.031 0.000 0.280 359 L C -1.033 175.653 176.870 -0.307 0.000 1.111 359 L CA -0.797 53.720 54.840 -0.538 0.000 0.909 359 L CB -0.146 41.297 42.059 -1.027 0.000 1.277 359 L HN -0.231 nan 8.230 nan 0.000 0.433 360 Y N 4.064 124.396 120.300 0.053 0.000 2.336 360 Y HA 0.263 4.794 4.550 -0.031 0.000 0.335 360 Y C 0.573 176.556 175.900 0.138 0.000 1.046 360 Y CA -0.483 57.662 58.100 0.075 0.000 1.198 360 Y CB 0.817 39.344 38.460 0.112 0.000 1.182 360 Y HN 0.351 nan 8.280 nan 0.000 0.502 361 I N 4.943 125.664 120.570 0.251 0.000 2.471 361 I HA 0.094 4.245 4.170 -0.031 0.000 0.294 361 I C -0.640 175.556 176.117 0.132 0.000 1.123 361 I CA 0.061 61.542 61.300 0.302 0.000 1.336 361 I CB -0.236 37.924 38.000 0.266 0.000 1.430 361 I HN 0.287 nan 8.210 nan 0.000 0.533 362 V N 8.474 128.401 119.914 0.021 0.000 2.465 362 V HA 0.179 4.280 4.120 -0.031 0.000 0.263 362 V C -1.781 173.821 176.094 -0.820 0.000 0.981 362 V CA -0.939 61.101 62.300 -0.432 0.000 0.838 362 V CB 1.143 32.597 31.823 -0.616 0.000 1.068 362 V HN 0.512 nan 8.190 nan 0.000 0.458 363 P HA -0.119 nan 4.420 nan 0.000 0.218 363 P C 1.651 178.510 177.300 -0.736 0.000 1.149 363 P CA 1.329 63.634 63.100 -1.324 0.000 0.817 363 P CB 0.086 31.368 31.700 -0.698 0.000 0.785 364 W N -0.734 120.340 121.300 -0.377 0.000 2.525 364 W HA 0.128 4.769 4.660 -0.031 0.000 0.259 364 W C 1.473 177.843 176.519 -0.249 0.000 1.253 364 W CA 0.594 57.798 57.345 -0.236 0.000 1.262 364 W CB -2.082 27.290 29.460 -0.147 0.000 1.122 364 W HN -0.102 nan 8.180 nan 0.000 0.607 365 G N 2.034 110.512 108.800 -0.536 0.000 2.432 365 G HA2 -0.319 3.622 3.960 -0.031 0.000 0.219 365 G HA3 -0.319 3.622 3.960 -0.031 0.000 0.219 365 G C 1.419 176.119 174.900 -0.334 0.000 1.135 365 G CA 1.488 46.328 45.100 -0.433 0.000 0.767 365 G HN 0.233 nan 8.290 nan 0.000 0.550 366 M N -0.350 119.093 119.600 -0.261 0.000 2.086 366 M HA -0.005 4.456 4.480 -0.031 0.000 0.261 366 M C 2.253 178.499 176.300 -0.090 0.000 1.067 366 M CA 1.408 56.651 55.300 -0.096 0.000 1.116 366 M CB -0.700 31.899 32.600 -0.002 0.000 1.348 366 M HN 0.294 nan 8.290 nan 0.000 0.407 367 Y N 0.348 120.540 120.300 -0.181 0.000 2.165 367 Y HA -0.048 4.483 4.550 -0.032 0.000 0.286 367 Y C 2.051 177.762 175.900 -0.316 0.000 1.155 367 Y CA 2.077 60.082 58.100 -0.158 0.000 1.164 367 Y CB -0.990 37.408 38.460 -0.104 0.000 0.978 367 Y HN 0.302 nan 8.280 nan 0.000 0.513 368 G N -0.388 108.079 108.800 -0.555 0.000 2.514 368 G HA2 -0.348 3.593 3.960 -0.031 0.000 0.217 368 G HA3 -0.348 3.593 3.960 -0.031 0.000 0.217 368 G C 1.763 175.868 174.900 -1.324 0.000 1.198 368 G CA 1.397 45.618 45.100 -1.463 0.000 0.780 368 G HN 0.550 nan 8.290 nan 0.000 0.565 369 C N -0.375 118.452 119.300 -0.789 0.000 2.432 369 C HA 0.004 4.445 4.460 -0.031 0.000 0.277 369 C C 3.145 178.202 174.990 0.113 0.000 1.249 369 C CA 0.852 59.719 59.018 -0.251 0.000 1.725 369 C CB -0.947 26.571 27.740 -0.370 0.000 2.028 369 C HN 0.289 nan 8.230 nan 0.000 0.477 370 V N 1.438 121.322 119.914 -0.051 0.000 2.307 370 V HA -0.177 3.924 4.120 -0.031 0.000 0.245 370 V C 2.271 178.341 176.094 -0.039 0.000 1.045 370 V CA 2.374 64.691 62.300 0.029 0.000 1.024 370 V CB -0.922 30.913 31.823 0.019 0.000 0.651 370 V HN 0.582 nan 8.190 nan 0.000 0.449 371 N N -0.208 118.316 118.700 -0.294 0.000 2.104 371 N HA -0.262 4.459 4.740 -0.031 0.000 0.190 371 N C 1.838 177.331 175.510 -0.030 0.000 1.024 371 N CA 1.958 54.824 53.050 -0.307 0.000 0.853 371 N CB -0.410 37.636 38.487 -0.735 0.000 1.008 371 N HN 0.574 nan 8.380 nan 0.000 0.424 372 Y N 0.643 120.923 120.300 -0.034 0.000 2.145 372 Y HA -0.036 4.495 4.550 -0.032 0.000 0.286 372 Y C 1.981 178.028 175.900 0.245 0.000 1.145 372 Y CA 1.589 59.810 58.100 0.202 0.000 1.148 372 Y CB -0.348 38.422 38.460 0.517 0.000 0.981 372 Y HN 0.128 nan 8.280 nan 0.000 0.507 373 I N 0.553 121.305 120.570 0.303 0.000 2.226 373 I HA -0.312 3.839 4.170 -0.031 0.000 0.245 373 I C 2.588 178.787 176.117 0.136 0.000 1.100 373 I CA 1.802 63.264 61.300 0.271 0.000 1.374 373 I CB -0.466 37.745 38.000 0.351 0.000 1.057 373 I HN 0.203 nan 8.210 nan 0.000 0.413 374 K N 0.651 121.105 120.400 0.089 0.000 2.009 374 K HA -0.244 4.057 4.320 -0.031 0.000 0.210 374 K C 2.171 178.772 176.600 0.002 0.000 1.049 374 K CA 1.506 57.825 56.287 0.053 0.000 0.929 374 K CB -0.027 32.495 32.500 0.036 0.000 0.714 374 K HN 0.234 nan 8.250 nan 0.000 0.440 375 Q N 0.396 120.171 119.800 -0.042 0.000 2.123 375 Q HA -0.099 4.222 4.340 -0.031 0.000 0.199 375 Q C 1.904 177.805 176.000 -0.165 0.000 0.966 375 Q CA 1.252 57.013 55.803 -0.070 0.000 0.845 375 Q CB 0.028 28.746 28.738 -0.034 0.000 0.907 375 Q HN 0.379 nan 8.270 nan 0.000 0.439 376 K N -0.589 119.608 120.400 -0.338 0.000 2.242 376 K HA -0.024 4.277 4.320 -0.031 0.000 0.200 376 K C 0.417 176.645 176.600 -0.620 0.000 1.050 376 K CA 0.467 56.395 56.287 -0.599 0.000 0.981 376 K CB 0.418 32.258 32.500 -1.100 0.000 0.795 376 K HN 0.081 nan 8.250 nan 0.000 0.477 377 Y N -0.073 120.156 120.300 -0.118 0.000 2.681 377 Y HA 0.281 4.813 4.550 -0.031 0.000 0.267 377 Y C 0.672 176.552 175.900 -0.033 0.000 1.166 377 Y CA -0.085 57.973 58.100 -0.069 0.000 1.209 377 Y CB 1.069 39.491 38.460 -0.063 0.000 1.161 377 Y HN 0.236 nan 8.280 nan 0.000 0.534 378 G N 1.468 110.300 108.800 0.053 0.000 2.221 378 G HA2 -0.395 3.546 3.960 -0.031 0.000 0.265 378 G HA3 -0.395 3.546 3.960 -0.031 0.000 0.265 378 G C 0.306 175.247 174.900 0.068 0.000 1.041 378 G CA 0.463 45.593 45.100 0.050 0.000 0.807 378 G HN 0.721 nan 8.290 nan 0.000 0.502 379 N N -1.200 117.548 118.700 0.079 0.000 2.696 379 N HA -0.143 4.578 4.740 -0.031 0.000 0.256 379 N C -1.544 174.025 175.510 0.098 0.000 1.031 379 N CA 0.444 53.545 53.050 0.086 0.000 0.730 379 N CB -0.092 38.437 38.487 0.069 0.000 0.894 379 N HN 0.549 nan 8.380 nan 0.000 0.544 380 P HA 0.061 nan 4.420 nan 0.000 0.272 380 P C -0.355 177.020 177.300 0.126 0.000 1.240 380 P CA 0.071 63.233 63.100 0.104 0.000 0.791 380 P CB 0.486 32.239 31.700 0.089 0.000 0.978 381 T N 0.839 115.477 114.554 0.139 0.000 2.784 381 T HA 0.193 4.524 4.350 -0.031 0.000 0.291 381 T C 0.297 175.118 174.700 0.202 0.000 0.942 381 T CA 0.080 62.285 62.100 0.174 0.000 1.161 381 T CB -0.244 68.746 68.868 0.203 0.000 0.885 381 T HN 0.094 nan 8.240 nan 0.000 0.534 382 V N 4.797 124.822 119.914 0.185 0.000 2.581 382 V HA 0.492 4.593 4.120 -0.031 0.000 0.303 382 V C -0.079 176.111 176.094 0.159 0.000 1.041 382 V CA -0.699 61.713 62.300 0.186 0.000 0.907 382 V CB 2.125 34.059 31.823 0.185 0.000 0.994 382 V HN 0.649 nan 8.190 nan 0.000 0.442 383 V N 5.321 125.322 119.914 0.145 0.000 2.487 383 V HA 0.437 4.538 4.120 -0.031 0.000 0.298 383 V C -0.174 175.981 176.094 0.101 0.000 1.028 383 V CA -0.668 61.685 62.300 0.089 0.000 0.860 383 V CB 1.904 33.756 31.823 0.047 0.000 0.991 383 V HN 0.592 nan 8.190 nan 0.000 0.427 384 I N 5.096 125.748 120.570 0.137 0.000 2.389 384 I HA 0.101 4.252 4.170 -0.031 0.000 0.295 384 I C 1.592 177.717 176.117 0.014 0.000 1.117 384 I CA 0.445 61.812 61.300 0.111 0.000 1.317 384 I CB 0.511 38.662 38.000 0.251 0.000 1.431 384 I HN 0.825 nan 8.210 nan 0.000 0.521 385 T N 2.103 116.602 114.554 -0.090 0.000 3.065 385 T HA 0.231 4.562 4.350 -0.031 0.000 0.252 385 T C 0.573 175.184 174.700 -0.149 0.000 1.099 385 T CA 0.113 62.063 62.100 -0.250 0.000 1.063 385 T CB 0.408 68.984 68.868 -0.487 0.000 0.948 385 T HN 0.567 nan 8.240 nan 0.000 0.506 386 E N 0.704 120.837 120.200 -0.112 0.000 2.347 386 E HA 0.421 4.753 4.350 -0.031 0.000 0.285 386 E C -1.563 174.892 176.600 -0.242 0.000 0.925 386 E CA -0.662 55.701 56.400 -0.061 0.000 0.779 386 E CB 1.891 31.586 29.700 -0.009 0.000 1.233 386 E HN 0.256 nan 8.360 nan 0.000 0.414 387 N N 1.939 120.562 118.700 -0.129 0.000 2.452 387 N HA 0.607 5.328 4.740 -0.031 0.000 0.277 387 N C -1.207 174.487 175.510 0.307 0.000 1.078 387 N CA -0.257 52.735 53.050 -0.096 0.000 0.947 387 N CB 2.070 40.674 38.487 0.194 0.000 1.655 387 N HN 0.639 nan 8.380 nan 0.000 0.490 388 G N 1.205 110.156 108.800 0.252 0.000 2.320 388 G HA2 0.470 4.412 3.960 -0.031 0.000 0.296 388 G HA3 0.470 4.412 3.960 -0.031 0.000 0.296 388 G C -1.706 173.075 174.900 -0.199 0.000 1.306 388 G CA -0.630 44.545 45.100 0.125 0.000 0.836 388 G HN 0.698 nan 8.290 nan 0.000 0.517 389 M N -0.698 118.664 119.600 -0.397 0.000 2.622 389 M HA 0.751 5.212 4.480 -0.031 0.000 0.276 389 M C -1.964 173.897 176.300 -0.732 0.000 1.265 389 M CA -0.995 53.934 55.300 -0.617 0.000 0.850 389 M CB 2.586 34.485 32.600 -1.168 0.000 1.720 389 M HN 0.562 nan 8.290 nan 0.000 0.465 390 D N 0.469 120.244 120.400 -1.042 0.000 2.269 390 D HA 0.465 5.086 4.640 -0.031 0.000 0.244 390 D C -1.227 174.803 176.300 -0.451 0.000 0.992 390 D CA -0.403 53.013 54.000 -0.973 0.000 0.894 390 D CB 1.455 41.392 40.800 -1.438 0.000 1.248 390 D HN 0.827 nan 8.370 nan 0.000 0.468 391 Q N 0.266 119.929 119.800 -0.227 0.000 2.205 391 Q HA 0.450 4.771 4.340 -0.031 0.000 0.249 391 Q C -2.109 173.891 176.000 0.000 0.000 0.948 391 Q CA -1.737 54.034 55.803 -0.052 0.000 0.895 391 Q CB 1.857 30.683 28.738 0.148 0.000 1.249 391 Q HN 0.383 nan 8.270 nan 0.000 0.458 392 P HA 0.134 nan 4.420 nan 0.000 0.279 392 P C -1.151 176.248 177.300 0.165 0.000 1.276 392 P CA -0.279 62.838 63.100 0.029 0.000 0.801 392 P CB 0.535 32.219 31.700 -0.028 0.000 1.127 393 A N 0.815 123.717 122.820 0.138 0.000 2.366 393 A HA 0.182 4.483 4.320 -0.031 0.000 0.250 393 A C 0.816 178.505 177.584 0.176 0.000 1.099 393 A CA 0.169 52.329 52.037 0.205 0.000 0.794 393 A CB -1.040 18.035 19.000 0.126 0.000 1.056 393 A HN 0.747 nan 8.150 nan 0.000 0.499 394 N N -2.266 116.566 118.700 0.221 0.000 2.878 394 N HA -0.138 4.583 4.740 -0.031 0.000 0.247 394 N C -0.326 175.202 175.510 0.030 0.000 1.021 394 N CA 1.297 54.421 53.050 0.123 0.000 0.873 394 N CB -1.876 36.648 38.487 0.062 0.000 1.128 394 N HN 0.598 nan 8.380 nan 0.000 0.571 395 L N 1.001 122.173 121.223 -0.085 0.000 2.456 395 L HA 0.322 4.644 4.340 -0.031 0.000 0.257 395 L C 1.493 178.237 176.870 -0.210 0.000 1.162 395 L CA -0.474 54.132 54.840 -0.390 0.000 0.808 395 L CB 0.592 42.027 42.059 -1.041 0.000 1.136 395 L HN 0.206 nan 8.230 nan 0.000 0.466 396 S N 0.380 115.952 115.700 -0.213 0.000 2.614 396 S HA 0.156 4.607 4.470 -0.031 0.000 0.265 396 S C 1.021 175.534 174.600 -0.145 0.000 1.303 396 S CA -0.523 57.614 58.200 -0.105 0.000 1.000 396 S CB 1.220 64.360 63.200 -0.100 0.000 0.935 396 S HN 0.716 nan 8.310 nan 0.000 0.551 397 R N 0.685 121.116 120.500 -0.115 0.000 2.094 397 R HA -0.228 4.093 4.340 -0.031 0.000 0.239 397 R C 1.784 177.901 176.300 -0.304 0.000 1.137 397 R CA 2.458 58.358 56.100 -0.332 0.000 0.943 397 R CB -1.016 29.137 30.300 -0.246 0.000 0.850 397 R HN 0.928 nan 8.270 nan 0.000 0.433 398 D N -0.298 119.990 120.400 -0.187 0.000 2.133 398 D HA -0.205 4.416 4.640 -0.031 0.000 0.195 398 D C 1.986 178.205 176.300 -0.135 0.000 0.997 398 D CA 1.680 55.600 54.000 -0.133 0.000 0.840 398 D CB 0.037 40.781 40.800 -0.093 0.000 0.947 398 D HN 0.395 nan 8.370 nan 0.000 0.452 399 Q N -1.330 118.352 119.800 -0.198 0.000 2.119 399 Q HA -0.166 4.155 4.340 -0.031 0.000 0.201 399 Q C 2.073 177.924 176.000 -0.248 0.000 0.972 399 Q CA 1.179 56.841 55.803 -0.236 0.000 0.847 399 Q CB -0.208 28.337 28.738 -0.322 0.000 0.903 399 Q HN 0.548 nan 8.270 nan 0.000 0.433 400 Y N 0.452 120.635 120.300 -0.196 0.000 2.224 400 Y HA -0.214 4.318 4.550 -0.030 0.000 0.289 400 Y C 2.051 177.889 175.900 -0.104 0.000 1.146 400 Y CA 0.737 58.723 58.100 -0.189 0.000 1.182 400 Y CB 0.024 38.232 38.460 -0.421 0.000 0.983 400 Y HN 0.087 nan 8.280 nan 0.000 0.524 401 L N -0.449 120.782 121.223 0.012 0.000 2.156 401 L HA -0.109 4.212 4.340 -0.031 0.000 0.208 401 L C 0.927 177.867 176.870 0.117 0.000 1.095 401 L CA 0.950 55.838 54.840 0.080 0.000 0.770 401 L CB -0.317 41.772 42.059 0.049 0.000 0.914 401 L HN 0.046 nan 8.230 nan 0.000 0.439 402 R N 1.830 122.368 120.500 0.063 0.000 4.390 402 R HA 0.029 4.350 4.340 -0.031 0.000 0.229 402 R C -0.353 175.995 176.300 0.081 0.000 1.674 402 R CA -0.206 55.940 56.100 0.078 0.000 1.526 402 R CB -0.460 29.859 30.300 0.031 0.000 1.418 402 R HN 0.225 nan 8.270 nan 0.000 0.790 403 D N 0.173 120.647 120.400 0.123 0.000 2.845 403 D HA -0.048 4.573 4.640 -0.031 0.000 0.235 403 D C 0.849 177.218 176.300 0.116 0.000 1.158 403 D CA -0.136 53.928 54.000 0.108 0.000 0.990 403 D CB 0.970 41.850 40.800 0.134 0.000 1.094 403 D HN -0.030 nan 8.370 nan 0.000 0.486 404 T N -0.094 114.523 114.554 0.105 0.000 2.915 404 T HA -0.155 4.177 4.350 -0.031 0.000 0.269 404 T C 1.532 176.296 174.700 0.107 0.000 1.071 404 T CA 1.731 63.902 62.100 0.119 0.000 1.132 404 T CB -0.075 68.856 68.868 0.105 0.000 0.878 404 T HN 0.322 nan 8.240 nan 0.000 0.479 405 T N 1.126 115.731 114.554 0.086 0.000 2.777 405 T HA -0.005 4.326 4.350 -0.031 0.000 0.266 405 T C 2.015 176.764 174.700 0.081 0.000 1.040 405 T CA 1.092 63.251 62.100 0.099 0.000 1.141 405 T CB -0.197 68.700 68.868 0.048 0.000 0.868 405 T HN 0.363 nan 8.240 nan 0.000 0.444 406 R N 0.662 121.181 120.500 0.032 0.000 2.075 406 R HA -0.064 4.257 4.340 -0.031 0.000 0.232 406 R C 2.338 178.660 176.300 0.036 0.000 1.126 406 R CA 1.024 57.123 56.100 -0.002 0.000 0.963 406 R CB -0.532 29.796 30.300 0.046 0.000 0.858 406 R HN 0.210 nan 8.270 nan 0.000 0.435 407 V N 0.551 120.468 119.914 0.005 0.000 2.252 407 V HA -0.340 3.761 4.120 -0.031 0.000 0.249 407 V C 2.358 178.268 176.094 -0.307 0.000 1.056 407 V CA 2.383 64.528 62.300 -0.258 0.000 1.022 407 V CB -0.861 30.871 31.823 -0.151 0.000 0.641 407 V HN 0.545 nan 8.190 nan 0.000 0.445 408 H N -1.421 117.555 119.070 -0.157 0.000 2.353 408 H HA -0.241 4.296 4.556 -0.032 0.000 0.300 408 H C 2.288 177.587 175.328 -0.048 0.000 1.090 408 H CA 2.014 58.007 56.048 -0.092 0.000 1.327 408 H CB -0.083 29.679 29.762 0.001 0.000 1.383 408 H HN 0.425 nan 8.280 nan 0.000 0.508 409 F N 0.769 120.593 119.950 -0.211 0.000 2.065 409 F HA -0.343 4.165 4.527 -0.031 0.000 0.298 409 F C 1.880 177.549 175.800 -0.218 0.000 1.112 409 F CA 1.818 59.661 58.000 -0.262 0.000 1.212 409 F CB -0.548 38.216 39.000 -0.394 0.000 0.975 409 F HN 0.152 nan 8.300 nan 0.000 0.476 410 Y N 0.122 120.429 120.300 0.012 0.000 2.220 410 Y HA -0.116 4.415 4.550 -0.032 0.000 0.291 410 Y C 2.685 178.394 175.900 -0.317 0.000 1.129 410 Y CA 1.641 59.661 58.100 -0.132 0.000 1.161 410 Y CB -0.966 37.298 38.460 -0.327 0.000 0.997 410 Y HN 0.019 nan 8.280 nan 0.000 0.522 411 R N -0.146 120.104 120.500 -0.418 0.000 2.080 411 R HA -0.182 4.139 4.340 -0.031 0.000 0.236 411 R C 2.295 178.618 176.300 0.039 0.000 1.137 411 R CA 2.056 58.088 56.100 -0.114 0.000 0.943 411 R CB -0.377 29.875 30.300 -0.080 0.000 0.846 411 R HN 0.206 nan 8.270 nan 0.000 0.431 412 S N -0.393 115.296 115.700 -0.020 0.000 2.356 412 S HA -0.143 4.308 4.470 -0.031 0.000 0.223 412 S C 1.726 176.292 174.600 -0.056 0.000 1.032 412 S CA 1.327 59.495 58.200 -0.054 0.000 1.005 412 S CB -0.440 62.640 63.200 -0.200 0.000 0.867 412 S HN 0.374 nan 8.310 nan 0.000 0.449 413 Y N 1.537 121.701 120.300 -0.225 0.000 2.200 413 Y HA 0.030 4.562 4.550 -0.031 0.000 0.290 413 Y C 2.092 178.008 175.900 0.026 0.000 1.137 413 Y CA 0.713 58.720 58.100 -0.155 0.000 1.163 413 Y CB -0.438 37.863 38.460 -0.265 0.000 0.988 413 Y HN 0.152 nan 8.280 nan 0.000 0.518 414 L N -1.243 120.119 121.223 0.232 0.000 2.201 414 L HA -0.192 4.130 4.340 -0.031 0.000 0.212 414 L C 2.191 179.202 176.870 0.235 0.000 1.105 414 L CA 1.369 56.348 54.840 0.231 0.000 0.775 414 L CB -0.622 41.600 42.059 0.271 0.000 0.913 414 L HN 0.188 nan 8.230 nan 0.000 0.440 415 T N -1.285 113.352 114.554 0.139 0.000 2.777 415 T HA -0.167 4.164 4.350 -0.031 0.000 0.266 415 T C 1.905 176.622 174.700 0.029 0.000 1.040 415 T CA 0.954 63.089 62.100 0.057 0.000 1.141 415 T CB -0.050 68.839 68.868 0.035 0.000 0.868 415 T HN 0.268 nan 8.240 nan 0.000 0.444 416 Q N 0.421 120.240 119.800 0.031 0.000 2.119 416 Q HA 0.052 4.373 4.340 -0.031 0.000 0.201 416 Q C 2.387 178.470 176.000 0.138 0.000 0.972 416 Q CA 0.770 56.599 55.803 0.044 0.000 0.847 416 Q CB -0.626 28.097 28.738 -0.025 0.000 0.903 416 Q HN 0.377 nan 8.270 nan 0.000 0.433 417 L N 1.558 122.876 121.223 0.158 0.000 2.046 417 L HA -0.158 4.163 4.340 -0.031 0.000 0.208 417 L C 2.360 179.333 176.870 0.172 0.000 1.077 417 L CA 1.931 56.896 54.840 0.208 0.000 0.747 417 L CB -0.556 41.669 42.059 0.277 0.000 0.896 417 L HN 0.081 nan 8.230 nan 0.000 0.432 418 K N -0.263 120.197 120.400 0.100 0.000 2.063 418 K HA -0.287 4.015 4.320 -0.031 0.000 0.208 418 K C 2.328 178.892 176.600 -0.060 0.000 1.048 418 K CA 1.957 58.164 56.287 -0.132 0.000 0.928 418 K CB -0.248 32.014 32.500 -0.396 0.000 0.713 418 K HN 0.338 nan 8.250 nan 0.000 0.442 419 K N 0.118 120.522 120.400 0.008 0.000 2.020 419 K HA -0.200 4.101 4.320 -0.031 0.000 0.212 419 K C 2.005 178.714 176.600 0.181 0.000 1.050 419 K CA 1.615 57.930 56.287 0.048 0.000 0.929 419 K CB -0.298 32.197 32.500 -0.007 0.000 0.714 419 K HN 0.279 nan 8.250 nan 0.000 0.443 420 A N 1.110 124.106 122.820 0.292 0.000 1.933 420 A HA -0.123 4.178 4.320 -0.031 0.000 0.218 420 A C 2.101 179.753 177.584 0.113 0.000 1.175 420 A CA 1.490 53.651 52.037 0.207 0.000 0.628 420 A CB -0.513 18.519 19.000 0.054 0.000 0.814 420 A HN 0.374 nan 8.150 nan 0.000 0.444 421 I N -0.122 120.507 120.570 0.098 0.000 2.202 421 I HA -0.215 3.936 4.170 -0.031 0.000 0.242 421 I C 1.635 177.778 176.117 0.043 0.000 1.091 421 I CA 1.421 62.767 61.300 0.077 0.000 1.368 421 I CB -0.467 37.570 38.000 0.061 0.000 1.058 421 I HN 0.219 nan 8.210 nan 0.000 0.410 422 D N 0.813 121.218 120.400 0.009 0.000 2.218 422 D HA -0.166 4.456 4.640 -0.031 0.000 0.204 422 D C 1.814 178.133 176.300 0.031 0.000 0.976 422 D CA 1.049 55.047 54.000 -0.003 0.000 0.853 422 D CB -0.196 40.581 40.800 -0.038 0.000 0.939 422 D HN 0.445 nan 8.370 nan 0.000 0.481 423 E N -0.686 119.553 120.200 0.066 0.000 2.502 423 E HA 0.175 4.506 4.350 -0.031 0.000 0.194 423 E C 1.127 177.766 176.600 0.064 0.000 1.062 423 E CA 0.368 56.814 56.400 0.078 0.000 0.867 423 E CB 0.391 30.172 29.700 0.134 0.000 0.888 423 E HN 0.305 nan 8.360 nan 0.000 0.510 424 G N 0.756 109.593 108.800 0.062 0.000 2.192 424 G HA2 -0.216 3.725 3.960 -0.031 0.000 0.193 424 G HA3 -0.216 3.725 3.960 -0.031 0.000 0.193 424 G C 0.326 175.269 174.900 0.071 0.000 0.999 424 G CA -0.229 44.908 45.100 0.061 0.000 0.659 424 G HN 0.392 nan 8.290 nan 0.000 0.503 425 A N 0.356 123.221 122.820 0.076 0.000 2.520 425 A HA 0.513 4.815 4.320 -0.031 0.000 0.245 425 A C 0.640 178.298 177.584 0.124 0.000 1.072 425 A CA 0.145 52.236 52.037 0.089 0.000 0.761 425 A CB 0.112 19.159 19.000 0.079 0.000 1.004 425 A HN 0.289 nan 8.150 nan 0.000 0.499 426 N N 2.081 120.858 118.700 0.128 0.000 3.103 426 N HA 0.191 4.912 4.740 -0.031 0.000 0.305 426 N C -0.680 174.939 175.510 0.182 0.000 1.232 426 N CA 0.194 53.332 53.050 0.147 0.000 1.190 426 N CB 0.173 38.736 38.487 0.127 0.000 1.461 426 N HN 0.352 nan 8.380 nan 0.000 0.538 427 V N 0.915 120.969 119.914 0.233 0.000 2.383 427 V HA 0.334 4.435 4.120 -0.031 0.000 0.275 427 V C 1.197 177.493 176.094 0.337 0.000 1.036 427 V CA -0.457 62.019 62.300 0.294 0.000 0.889 427 V CB 1.170 33.223 31.823 0.383 0.000 0.985 427 V HN 0.411 nan 8.190 nan 0.000 0.459 428 A N 3.777 126.665 122.820 0.113 0.000 2.115 428 A HA 0.690 4.991 4.320 -0.031 0.000 0.211 428 A C 1.011 178.202 177.584 -0.656 0.000 1.169 428 A CA 0.795 52.788 52.037 -0.074 0.000 0.787 428 A CB 0.169 19.165 19.000 -0.007 0.000 0.858 428 A HN 1.104 nan 8.150 nan 0.000 0.474 429 G N -2.432 105.889 108.800 -0.799 0.000 2.559 429 G HA2 0.464 4.405 3.960 -0.031 0.000 0.291 429 G HA3 0.464 4.405 3.960 -0.031 0.000 0.291 429 G C -1.964 172.611 174.900 -0.542 0.000 1.424 429 G CA -0.392 44.007 45.100 -1.169 0.000 0.786 429 G HN 0.490 nan 8.290 nan 0.000 0.485 430 Y N -0.297 119.573 120.300 -0.717 0.000 2.441 430 Y HA 0.728 5.259 4.550 -0.031 0.000 0.334 430 Y C -2.080 173.622 175.900 -0.329 0.000 1.061 430 Y CA -1.444 56.514 58.100 -0.238 0.000 1.032 430 Y CB 1.797 40.203 38.460 -0.090 0.000 1.266 430 Y HN 0.472 nan 8.280 nan 0.000 0.441 431 F N 4.632 124.222 119.950 -0.600 0.000 2.507 431 F HA 0.730 5.238 4.527 -0.032 0.000 0.328 431 F C -0.036 175.481 175.800 -0.473 0.000 1.136 431 F CA -0.842 56.911 58.000 -0.412 0.000 0.930 431 F CB 2.005 40.823 39.000 -0.304 0.000 1.166 431 F HN 0.682 nan 8.300 nan 0.000 0.436 432 A N 4.286 127.002 122.820 -0.173 0.000 2.347 432 A HA 0.200 4.501 4.320 -0.031 0.000 0.287 432 A C -0.857 176.787 177.584 0.099 0.000 1.199 432 A CA -0.435 51.595 52.037 -0.012 0.000 0.851 432 A CB 0.186 19.042 19.000 -0.240 0.000 1.118 432 A HN 0.852 nan 8.150 nan 0.000 0.525 433 W N 4.144 125.514 121.300 0.118 0.000 2.387 433 W HA 0.475 5.117 4.660 -0.030 0.000 0.310 433 W C -0.428 176.255 176.519 0.273 0.000 1.181 433 W CA 0.072 57.500 57.345 0.139 0.000 1.333 433 W CB 1.259 30.795 29.460 0.127 0.000 1.286 433 W HN 0.648 nan 8.180 nan 0.000 0.455 434 S N 4.297 119.846 115.700 -0.253 0.000 2.632 434 S HA 0.286 4.737 4.470 -0.031 0.000 0.289 434 S C 0.492 174.889 174.600 -0.337 0.000 1.115 434 S CA -0.750 57.020 58.200 -0.715 0.000 0.889 434 S CB 1.544 63.924 63.200 -1.366 0.000 1.116 434 S HN 0.535 nan 8.310 nan 0.000 0.486 435 L N 2.727 123.748 121.223 -0.337 0.000 2.043 435 L HA 0.260 4.581 4.340 -0.031 0.000 0.212 435 L C -0.187 176.573 176.870 -0.184 0.000 1.075 435 L CA 2.010 56.698 54.840 -0.254 0.000 0.752 435 L CB -0.379 41.556 42.059 -0.207 0.000 0.891 435 L HN 0.628 nan 8.230 nan 0.000 0.432 436 L N -0.559 120.544 121.223 -0.200 0.000 2.388 436 L HA 0.373 4.694 4.340 -0.031 0.000 0.264 436 L C -0.697 176.125 176.870 -0.081 0.000 0.998 436 L CA -1.222 53.538 54.840 -0.132 0.000 0.817 436 L CB 1.468 43.452 42.059 -0.124 0.000 1.338 436 L HN -0.190 nan 8.230 nan 0.000 0.414 437 D N 2.141 122.535 120.400 -0.011 0.000 2.488 437 D HA 0.178 4.799 4.640 -0.031 0.000 0.238 437 D C -0.464 176.030 176.300 0.323 0.000 1.138 437 D CA 0.680 54.765 54.000 0.142 0.000 0.873 437 D CB 0.556 41.434 40.800 0.129 0.000 1.183 437 D HN 0.664 nan 8.370 nan 0.000 0.458 438 N N -0.498 118.416 118.700 0.358 0.000 3.344 438 N HA 0.254 4.975 4.740 -0.031 0.000 0.296 438 N C -1.381 174.169 175.510 0.067 0.000 1.571 438 N CA -0.916 52.327 53.050 0.321 0.000 0.844 438 N CB 0.190 38.739 38.487 0.104 0.000 1.718 438 N HN 0.189 nan 8.380 nan 0.000 0.589 439 F N 0.932 120.712 119.950 -0.284 0.000 2.490 439 F HA 0.271 4.780 4.527 -0.030 0.000 0.357 439 F C 0.646 176.061 175.800 -0.642 0.000 1.166 439 F CA -0.325 57.222 58.000 -0.754 0.000 1.116 439 F CB 0.340 38.900 39.000 -0.733 0.000 1.171 439 F HN 0.637 nan 8.300 nan 0.000 0.576 440 E N 7.080 126.761 120.200 -0.866 0.000 2.325 440 E HA 0.165 4.496 4.350 -0.031 0.000 0.295 440 E C -0.050 176.140 176.600 -0.684 0.000 1.461 440 E CA -0.074 55.978 56.400 -0.580 0.000 1.698 440 E CB -0.527 29.127 29.700 -0.077 0.000 1.496 440 E HN 0.732 nan 8.360 nan 0.000 0.474 441 W N 0.205 120.911 121.300 -0.990 0.000 2.411 441 W HA -0.520 4.122 4.660 -0.030 0.000 0.302 441 W C 1.472 177.761 176.519 -0.385 0.000 1.498 441 W CA 0.949 57.795 57.345 -0.831 0.000 1.464 441 W CB -1.408 27.703 29.460 -0.582 0.000 0.900 441 W HN 0.246 nan 8.180 nan 0.000 0.501 442 L N -0.182 121.224 121.223 0.306 0.000 2.127 442 L HA -0.182 4.139 4.340 -0.031 0.000 0.211 442 L C 2.109 179.030 176.870 0.085 0.000 1.089 442 L CA 1.843 56.859 54.840 0.293 0.000 0.757 442 L CB -0.943 41.277 42.059 0.268 0.000 0.899 442 L HN 0.245 nan 8.230 nan 0.000 0.434 443 S N -0.550 115.135 115.700 -0.026 0.000 2.561 443 S HA 0.128 4.579 4.470 -0.031 0.000 0.225 443 S C 1.470 175.947 174.600 -0.206 0.000 0.977 443 S CA 0.455 58.614 58.200 -0.069 0.000 0.926 443 S CB -0.068 63.118 63.200 -0.025 0.000 0.769 443 S HN 0.669 nan 8.310 nan 0.000 0.533 444 G N 1.707 110.220 108.800 -0.478 0.000 2.651 444 G HA2 -0.350 3.591 3.960 -0.031 0.000 0.315 444 G HA3 -0.350 3.591 3.960 -0.031 0.000 0.315 444 G C 0.207 174.641 174.900 -0.778 0.000 1.258 444 G CA 0.860 45.516 45.100 -0.739 0.000 1.002 444 G HN 0.544 nan 8.290 nan 0.000 0.551 445 Y N 1.851 122.029 120.300 -0.204 0.000 2.532 445 Y HA 0.337 4.869 4.550 -0.030 0.000 0.283 445 Y C 2.719 178.540 175.900 -0.132 0.000 1.181 445 Y CA 1.017 58.937 58.100 -0.299 0.000 1.256 445 Y CB 0.097 38.212 38.460 -0.575 0.000 1.112 445 Y HN 0.628 nan 8.280 nan 0.000 0.521 446 T N -3.984 110.566 114.554 -0.006 0.000 3.100 446 T HA 0.045 4.376 4.350 -0.031 0.000 0.253 446 T C 0.718 175.436 174.700 0.030 0.000 1.118 446 T CA 0.239 62.361 62.100 0.038 0.000 1.058 446 T CB 0.050 68.933 68.868 0.025 0.000 0.953 446 T HN 0.120 nan 8.240 nan 0.000 0.515 447 S N 0.544 116.246 115.700 0.003 0.000 2.519 447 S HA 0.638 5.089 4.470 -0.031 0.000 0.309 447 S C -1.352 173.278 174.600 0.051 0.000 1.100 447 S CA -0.822 57.376 58.200 -0.003 0.000 1.059 447 S CB 0.885 64.098 63.200 0.021 0.000 1.008 447 S HN 0.203 nan 8.310 nan 0.000 0.478 448 K N 4.129 124.529 120.400 -0.000 0.000 2.464 448 K HA 0.441 4.742 4.320 -0.031 0.000 0.252 448 K C -0.653 175.937 176.600 -0.016 0.000 1.000 448 K CA -0.177 56.148 56.287 0.062 0.000 0.951 448 K CB 0.422 32.962 32.500 0.067 0.000 1.183 448 K HN 0.619 nan 8.250 nan 0.000 0.445 449 F N 0.229 120.239 119.950 0.101 0.000 2.749 449 F HA 0.220 4.728 4.527 -0.032 0.000 0.300 449 F C 1.438 177.267 175.800 0.049 0.000 1.103 449 F CA -0.294 57.776 58.000 0.116 0.000 1.342 449 F CB 0.485 39.666 39.000 0.302 0.000 1.098 449 F HN 0.557 nan 8.300 nan 0.000 0.586 450 G N 0.742 109.640 108.800 0.163 0.000 2.527 450 G HA2 0.304 4.245 3.960 -0.031 0.000 0.248 450 G HA3 0.304 4.245 3.960 -0.031 0.000 0.248 450 G C 1.078 176.058 174.900 0.133 0.000 1.231 450 G CA -0.378 44.767 45.100 0.074 0.000 0.838 450 G HN 0.404 nan 8.290 nan 0.000 0.570 451 I N -1.164 119.471 120.570 0.108 0.000 3.419 451 I HA 0.241 4.392 4.170 -0.031 0.000 0.286 451 I C -0.171 176.011 176.117 0.108 0.000 1.268 451 I CA 0.047 61.447 61.300 0.167 0.000 1.414 451 I CB 0.054 38.170 38.000 0.193 0.000 1.074 451 I HN 0.015 nan 8.210 nan 0.000 0.457 452 V N 1.632 121.574 119.914 0.048 0.000 2.448 452 V HA 0.256 4.357 4.120 -0.031 0.000 0.295 452 V C -0.680 175.451 176.094 0.062 0.000 1.025 452 V CA -0.737 61.585 62.300 0.036 0.000 0.859 452 V CB 1.279 33.075 31.823 -0.046 0.000 0.988 452 V HN 0.220 nan 8.190 nan 0.000 0.431 453 Y N 5.441 125.738 120.300 -0.004 0.000 2.425 453 Y HA 0.478 5.010 4.550 -0.030 0.000 0.331 453 Y C -0.221 175.606 175.900 -0.122 0.000 1.157 453 Y CA -0.199 57.873 58.100 -0.046 0.000 1.372 453 Y CB 1.107 39.594 38.460 0.046 0.000 1.253 453 Y HN 0.375 nan 8.280 nan 0.000 0.536 454 V N 7.052 126.410 119.914 -0.927 0.000 2.378 454 V HA 0.136 4.237 4.120 -0.031 0.000 0.288 454 V C -0.486 174.644 176.094 -1.607 0.000 1.016 454 V CA -1.122 60.491 62.300 -1.145 0.000 0.840 454 V CB 1.373 32.526 31.823 -1.117 0.000 0.994 454 V HN 0.748 nan 8.190 nan 0.000 0.431 455 D N 3.843 123.529 120.400 -1.189 0.000 2.338 455 D HA 0.131 4.753 4.640 -0.031 0.000 0.255 455 D C 0.431 176.420 176.300 -0.519 0.000 1.237 455 D CA -0.019 53.588 54.000 -0.655 0.000 0.883 455 D CB 0.786 41.486 40.800 -0.166 0.000 1.087 455 D HN 0.409 nan 8.370 nan 0.000 0.485 456 F N 2.663 122.476 119.950 -0.228 0.000 2.811 456 F HA 0.064 4.572 4.527 -0.032 0.000 0.301 456 F C 1.936 177.634 175.800 -0.170 0.000 1.151 456 F CA -0.133 57.725 58.000 -0.236 0.000 1.412 456 F CB -0.003 38.803 39.000 -0.324 0.000 1.113 456 F HN 0.333 nan 8.300 nan 0.000 0.579 457 N N -0.625 118.083 118.700 0.014 0.000 2.305 457 N HA -0.066 4.655 4.740 -0.031 0.000 0.179 457 N C 2.101 177.599 175.510 -0.020 0.000 1.019 457 N CA 1.919 54.974 53.050 0.008 0.000 0.869 457 N CB -0.430 38.076 38.487 0.032 0.000 1.000 457 N HN 0.279 nan 8.380 nan 0.000 0.431 458 T N -1.817 112.711 114.554 -0.044 0.000 3.014 458 T HA 0.283 4.614 4.350 -0.031 0.000 0.250 458 T C 1.091 175.734 174.700 -0.095 0.000 1.060 458 T CA -0.024 62.047 62.100 -0.048 0.000 1.040 458 T CB 0.302 69.158 68.868 -0.019 0.000 0.971 458 T HN 0.150 nan 8.240 nan 0.000 0.497 459 L N -0.196 120.929 121.223 -0.164 0.000 4.884 459 L HA -0.181 4.141 4.340 -0.031 0.000 0.430 459 L C 0.012 176.725 176.870 -0.262 0.000 1.087 459 L CA 0.467 55.166 54.840 -0.235 0.000 1.033 459 L CB -2.033 39.939 42.059 -0.145 0.000 2.030 459 L HN 0.459 nan 8.230 nan 0.000 0.762 460 E N 0.466 120.527 120.200 -0.232 0.000 2.413 460 E HA 0.245 4.576 4.350 -0.031 0.000 0.263 460 E C 0.360 176.722 176.600 -0.398 0.000 1.015 460 E CA -0.103 56.131 56.400 -0.276 0.000 0.916 460 E CB 0.487 30.063 29.700 -0.206 0.000 0.947 460 E HN 0.077 nan 8.360 nan 0.000 0.440 461 R N 1.409 121.657 120.500 -0.420 0.000 2.407 461 R HA 0.406 4.727 4.340 -0.031 0.000 0.303 461 R C -1.118 174.912 176.300 -0.450 0.000 0.981 461 R CA -0.431 55.457 56.100 -0.353 0.000 0.905 461 R CB 0.983 31.142 30.300 -0.234 0.000 1.099 461 R HN 0.489 nan 8.270 nan 0.000 0.459 462 H N 1.979 121.067 119.070 0.030 0.000 3.108 462 H HA 0.300 4.838 4.556 -0.030 0.000 0.329 462 H C -2.391 173.005 175.328 0.114 0.000 0.978 462 H CA -2.021 54.102 56.048 0.126 0.000 1.413 462 H CB 1.645 31.559 29.762 0.253 0.000 1.670 462 H HN 0.387 nan 8.280 nan 0.000 0.512 463 P HA 0.005 nan 4.420 nan 0.000 0.265 463 P C -0.306 177.053 177.300 0.098 0.000 1.193 463 P CA -0.016 63.075 63.100 -0.016 0.000 0.765 463 P CB 0.932 32.415 31.700 -0.360 0.000 0.823 464 K N 1.801 122.268 120.400 0.112 0.000 2.127 464 K HA 0.451 4.753 4.320 -0.031 0.000 0.240 464 K C 1.512 178.277 176.600 0.275 0.000 1.024 464 K CA -0.556 55.856 56.287 0.208 0.000 0.918 464 K CB 0.374 33.002 32.500 0.213 0.000 1.108 464 K HN 0.278 nan 8.250 nan 0.000 0.485 465 A N 0.896 123.937 122.820 0.368 0.000 1.948 465 A HA -0.224 4.077 4.320 -0.031 0.000 0.220 465 A C 2.140 180.028 177.584 0.507 0.000 1.177 465 A CA 2.430 54.776 52.037 0.515 0.000 0.636 465 A CB -1.003 18.261 19.000 0.440 0.000 0.815 465 A HN 0.788 nan 8.150 nan 0.000 0.449 466 S N 0.062 115.978 115.700 0.360 0.000 2.402 466 S HA 0.051 4.502 4.470 -0.031 0.000 0.229 466 S C 2.072 176.947 174.600 0.459 0.000 1.021 466 S CA 1.272 59.688 58.200 0.360 0.000 0.974 466 S CB -0.693 62.733 63.200 0.377 0.000 0.800 466 S HN 0.922 nan 8.310 nan 0.000 0.484 467 A N 1.074 124.081 122.820 0.312 0.000 1.877 467 A HA 0.021 4.322 4.320 -0.031 0.000 0.216 467 A C 2.022 179.698 177.584 0.154 0.000 1.186 467 A CA 1.377 53.534 52.037 0.200 0.000 0.620 467 A CB -1.210 17.747 19.000 -0.071 0.000 0.822 467 A HN 0.652 nan 8.150 nan 0.000 0.443 468 Y N -2.723 117.783 120.300 0.343 0.000 2.293 468 Y HA -0.222 4.309 4.550 -0.032 0.000 0.291 468 Y C 2.240 178.357 175.900 0.362 0.000 1.137 468 Y CA 1.102 59.403 58.100 0.335 0.000 1.202 468 Y CB -0.371 38.306 38.460 0.361 0.000 0.990 468 Y HN 0.608 nan 8.280 nan 0.000 0.537 469 W N 0.158 121.591 121.300 0.221 0.000 2.335 469 W HA -0.283 4.358 4.660 -0.032 0.000 0.311 469 W C 1.649 177.953 176.519 -0.359 0.000 1.213 469 W CA 1.822 58.925 57.345 -0.403 0.000 1.274 469 W CB -0.730 28.263 29.460 -0.779 0.000 1.148 469 W HN 0.017 nan 8.180 nan 0.000 0.498 470 F N 0.383 120.352 119.950 0.031 0.000 2.134 470 F HA -0.152 4.356 4.527 -0.031 0.000 0.299 470 F C 2.781 178.297 175.800 -0.473 0.000 1.097 470 F CA 2.331 60.156 58.000 -0.293 0.000 1.264 470 F CB -1.150 37.773 39.000 -0.127 0.000 1.001 470 F HN -0.180 nan 8.300 nan 0.000 0.479 471 R N 0.465 120.928 120.500 -0.063 0.000 2.083 471 R HA -0.189 4.132 4.340 -0.031 0.000 0.237 471 R C 1.836 178.045 176.300 -0.152 0.000 1.137 471 R CA 2.167 58.207 56.100 -0.101 0.000 0.951 471 R CB -0.453 29.897 30.300 0.084 0.000 0.851 471 R HN 0.157 nan 8.270 nan 0.000 0.434 472 D N 0.147 120.481 120.400 -0.110 0.000 2.084 472 D HA -0.218 4.403 4.640 -0.031 0.000 0.194 472 D C 1.817 177.905 176.300 -0.353 0.000 0.990 472 D CA 1.192 55.111 54.000 -0.134 0.000 0.826 472 D CB -0.233 40.602 40.800 0.060 0.000 0.971 472 D HN 0.199 nan 8.370 nan 0.000 0.453 473 M N 0.025 119.226 119.600 -0.666 0.000 2.159 473 M HA -0.083 4.378 4.480 -0.031 0.000 0.263 473 M C 1.511 177.461 176.300 -0.584 0.000 1.063 473 M CA 1.182 56.014 55.300 -0.779 0.000 1.110 473 M CB -0.157 31.641 32.600 -1.336 0.000 1.374 473 M HN 0.032 nan 8.290 nan 0.000 0.411 474 L N 0.517 121.395 121.223 -0.576 0.000 2.592 474 L HA 0.059 4.380 4.340 -0.031 0.000 0.227 474 L C 0.767 177.320 176.870 -0.527 0.000 1.127 474 L CA -0.259 54.226 54.840 -0.591 0.000 0.884 474 L CB -0.340 41.304 42.059 -0.691 0.000 1.065 474 L HN 0.223 nan 8.230 nan 0.000 0.457 475 K N 0.138 120.315 120.400 -0.371 0.000 2.489 475 K HA 0.028 4.329 4.320 -0.031 0.000 0.278 475 K C -0.535 175.910 176.600 -0.259 0.000 1.000 475 K CA -0.087 56.038 56.287 -0.271 0.000 1.012 475 K CB 0.524 32.944 32.500 -0.132 0.000 0.903 475 K HN 0.104 nan 8.250 nan 0.000 0.485 476 H N 0.000 119.035 119.070 -0.058 0.000 2.539 476 H HA 0.000 4.537 4.556 -0.032 0.000 0.296 476 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 476 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 476 H HN 0.000 nan 8.280 nan 0.000 0.496