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 3c88_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTG LF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.413 177.300 0.189 0.000 1.155 2 P CA 0.000 63.231 63.100 0.218 0.000 0.800 2 P CB 0.000 31.770 31.700 0.117 0.000 0.726 3 F N 0.970 120.914 119.950 -0.010 0.000 2.206 3 F HA 0.064 4.592 4.527 0.003 0.000 0.298 3 F C 0.677 176.437 175.800 -0.066 0.000 1.090 3 F CA 1.088 58.907 58.000 -0.301 0.000 1.323 3 F CB 0.481 39.165 39.000 -0.527 0.000 1.028 3 F HN 0.085 nan 8.300 nan 0.000 0.492 4 V N 2.233 122.158 119.914 0.017 0.000 2.293 4 V HA 0.154 4.276 4.120 0.003 0.000 0.275 4 V C 0.632 176.665 176.094 -0.101 0.000 1.021 4 V CA -0.640 61.616 62.300 -0.073 0.000 0.815 4 V CB 0.758 32.587 31.823 0.009 0.000 1.025 4 V HN 0.185 nan 8.190 nan 0.000 0.448 5 N N 3.171 121.773 118.700 -0.163 0.000 2.520 5 N HA -0.015 4.727 4.740 0.003 0.000 0.185 5 N C 0.376 175.755 175.510 -0.217 0.000 1.068 5 N CA 0.805 53.760 53.050 -0.158 0.000 0.911 5 N CB 0.340 38.727 38.487 -0.165 0.000 0.961 5 N HN 0.618 nan 8.380 nan 0.000 0.446 6 K N 0.632 120.822 120.400 -0.350 0.000 2.378 6 K HA 0.285 4.607 4.320 0.003 0.000 0.252 6 K C -0.566 175.694 176.600 -0.567 0.000 0.931 6 K CA -0.602 55.362 56.287 -0.538 0.000 0.794 6 K CB 1.754 33.721 32.500 -0.888 0.000 1.181 6 K HN -0.186 nan 8.250 nan 0.000 0.425 7 Q N 3.089 122.672 119.800 -0.363 0.000 2.835 7 Q HA 0.178 4.520 4.340 0.003 0.000 0.235 7 Q C -0.601 175.303 176.000 -0.161 0.000 1.313 7 Q CA -0.084 55.600 55.803 -0.200 0.000 1.053 7 Q CB -0.341 28.339 28.738 -0.097 0.000 1.443 7 Q HN 0.389 nan 8.270 nan 0.000 0.576 8 F N 1.226 121.150 119.950 -0.044 0.000 2.595 8 F HA -0.030 4.498 4.527 0.002 0.000 0.359 8 F C 0.872 176.622 175.800 -0.084 0.000 1.147 8 F CA 0.328 58.297 58.000 -0.051 0.000 1.341 8 F CB 0.373 39.306 39.000 -0.113 0.000 1.104 8 F HN 0.255 nan 8.300 nan 0.000 0.603 9 N N 1.115 119.931 118.700 0.194 0.000 2.321 9 N HA 0.161 4.903 4.740 0.003 0.000 0.299 9 N C 0.089 175.676 175.510 0.128 0.000 1.048 9 N CA -0.759 52.361 53.050 0.116 0.000 0.836 9 N CB 1.198 39.753 38.487 0.114 0.000 1.269 9 N HN 0.567 nan 8.380 nan 0.000 0.486 10 Y N 2.115 122.404 120.300 -0.017 0.000 2.241 10 Y HA -0.162 4.389 4.550 0.002 0.000 0.286 10 Y C 1.152 177.200 175.900 0.247 0.000 1.166 10 Y CA 1.778 59.925 58.100 0.079 0.000 1.203 10 Y CB 0.201 38.693 38.460 0.053 0.000 0.977 10 Y HN 0.456 nan 8.280 nan 0.000 0.529 11 K N 0.419 120.890 120.400 0.119 0.000 2.487 11 K HA -0.017 4.305 4.320 0.003 0.000 0.192 11 K C -0.233 176.390 176.600 0.039 0.000 1.027 11 K CA 0.089 56.402 56.287 0.043 0.000 1.054 11 K CB -0.075 32.486 32.500 0.102 0.000 0.824 11 K HN 0.213 nan 8.250 nan 0.000 0.510 12 D N 3.147 123.604 120.400 0.096 0.000 2.488 12 D HA 0.003 4.645 4.640 0.003 0.000 0.238 12 D C -2.172 174.145 176.300 0.029 0.000 1.138 12 D CA -1.287 52.775 54.000 0.104 0.000 0.873 12 D CB 0.532 41.462 40.800 0.216 0.000 1.183 12 D HN 0.088 nan 8.370 nan 0.000 0.458 13 P HA -0.036 nan 4.420 nan 0.000 0.268 13 P C -0.037 177.236 177.300 -0.046 0.000 1.205 13 P CA -0.405 62.689 63.100 -0.011 0.000 0.771 13 P CB 0.533 32.238 31.700 0.008 0.000 0.858 14 V N 0.424 120.289 119.914 -0.080 0.000 2.843 14 V HA 0.130 4.252 4.120 0.003 0.000 0.305 14 V C 0.999 177.058 176.094 -0.058 0.000 1.065 14 V CA 0.162 62.388 62.300 -0.123 0.000 1.116 14 V CB -0.215 31.543 31.823 -0.107 0.000 0.968 14 V HN 0.720 nan 8.190 nan 0.000 0.487 15 N N 1.112 119.775 118.700 -0.061 0.000 2.143 15 N HA 0.320 5.062 4.740 0.003 0.000 0.222 15 N C 1.142 176.638 175.510 -0.023 0.000 1.264 15 N CA 0.328 53.361 53.050 -0.028 0.000 0.897 15 N CB 0.814 39.294 38.487 -0.011 0.000 1.092 15 N HN 1.614 nan 8.380 nan 0.000 0.516 16 G N -0.541 108.241 108.800 -0.030 0.000 2.168 16 G HA2 -0.299 3.662 3.960 0.003 0.000 0.263 16 G HA3 -0.299 3.662 3.960 0.003 0.000 0.263 16 G C 0.462 175.380 174.900 0.029 0.000 0.977 16 G CA 0.901 45.997 45.100 -0.008 0.000 0.659 16 G HN 0.287 nan 8.290 nan 0.000 0.533 17 V N 0.188 120.118 119.914 0.025 0.000 3.444 17 V HA 0.213 4.335 4.120 0.003 0.000 0.210 17 V C 1.820 177.922 176.094 0.013 0.000 1.217 17 V CA 1.615 63.938 62.300 0.039 0.000 1.302 17 V CB 0.144 31.969 31.823 0.003 0.000 1.341 17 V HN 0.390 nan 8.190 nan 0.000 0.522 18 D N -0.406 119.944 120.400 -0.084 0.000 2.433 18 D HA 0.215 4.856 4.640 0.003 0.000 0.211 18 D C 0.221 176.304 176.300 -0.362 0.000 1.114 18 D CA 0.256 54.089 54.000 -0.277 0.000 0.837 18 D CB 0.521 41.240 40.800 -0.134 0.000 0.984 18 D HN 0.434 nan 8.370 nan 0.000 0.505 19 I N 0.882 121.305 120.570 -0.245 0.000 2.503 19 I HA 0.656 4.828 4.170 0.003 0.000 0.282 19 I C -0.833 175.093 176.117 -0.318 0.000 1.059 19 I CA -0.724 60.302 61.300 -0.456 0.000 1.081 19 I CB 1.770 39.562 38.000 -0.345 0.000 1.210 19 I HN 0.050 nan 8.210 nan 0.000 0.450 20 A N 4.654 127.272 122.820 -0.336 0.000 2.599 20 A HA 0.738 5.060 4.320 0.003 0.000 0.290 20 A C -2.061 175.313 177.584 -0.349 0.000 1.101 20 A CA -0.492 51.403 52.037 -0.236 0.000 0.674 20 A CB 1.156 20.140 19.000 -0.027 0.000 1.277 20 A HN 0.442 nan 8.150 nan 0.000 0.419 21 Y N 0.604 120.819 120.300 -0.142 0.000 2.313 21 Y HA 0.573 5.125 4.550 0.002 0.000 0.332 21 Y C 0.684 176.518 175.900 -0.110 0.000 1.071 21 Y CA 0.393 58.418 58.100 -0.125 0.000 1.169 21 Y CB 1.107 39.499 38.460 -0.113 0.000 1.192 21 Y HN 0.686 nan 8.280 nan 0.000 0.487 22 I N -0.262 120.319 120.570 0.019 0.000 3.145 22 I HA 0.731 4.902 4.170 0.003 0.000 0.313 22 I C -1.510 174.598 176.117 -0.015 0.000 1.122 22 I CA -1.353 59.930 61.300 -0.027 0.000 0.987 22 I CB 2.851 40.709 38.000 -0.237 0.000 1.236 22 I HN 0.325 nan 8.210 nan 0.000 0.453 23 K N 3.391 123.775 120.400 -0.026 0.000 2.422 23 K HA 0.617 4.939 4.320 0.003 0.000 0.251 23 K C -1.062 175.471 176.600 -0.112 0.000 0.933 23 K CA -0.736 55.493 56.287 -0.097 0.000 0.798 23 K CB 3.036 35.460 32.500 -0.126 0.000 1.238 23 K HN 0.729 nan 8.250 nan 0.000 0.428 24 I N -0.684 119.826 120.570 -0.099 0.000 2.577 24 I HA 0.491 4.662 4.170 0.003 0.000 0.305 24 I C -2.206 173.826 176.117 -0.142 0.000 0.986 24 I CA -2.585 58.703 61.300 -0.020 0.000 1.189 24 I CB 1.666 39.746 38.000 0.133 0.000 1.355 24 I HN 0.381 nan 8.210 nan 0.000 0.476 25 P HA 0.083 nan 4.420 nan 0.000 0.237 25 P C -0.567 176.138 177.300 -0.992 0.000 1.788 25 P CA -0.143 62.671 63.100 -0.478 0.000 1.061 25 P CB -0.356 31.113 31.700 -0.386 0.000 1.967 26 N N 1.663 120.008 118.700 -0.593 0.000 2.314 26 N HA 0.042 4.783 4.740 0.003 0.000 0.200 26 N C 0.847 176.205 175.510 -0.253 0.000 1.135 26 N CA 0.030 52.812 53.050 -0.446 0.000 0.835 26 N CB -0.268 38.236 38.487 0.027 0.000 0.989 26 N HN 0.207 nan 8.380 nan 0.000 0.478 27 A N -1.627 121.019 122.820 -0.290 0.000 2.861 27 A HA -0.089 4.233 4.320 0.003 0.000 0.261 27 A C 0.717 178.240 177.584 -0.102 0.000 1.351 27 A CA 1.229 53.161 52.037 -0.175 0.000 0.904 27 A CB -1.864 17.052 19.000 -0.139 0.000 1.076 27 A HN 0.780 nan 8.150 nan 0.000 0.729 28 G N -2.180 106.567 108.800 -0.087 0.000 3.022 28 G HA2 0.604 4.565 3.960 0.003 0.000 0.284 28 G HA3 0.604 4.565 3.960 0.003 0.000 0.284 28 G C -0.868 174.008 174.900 -0.040 0.000 1.375 28 G CA -0.359 44.715 45.100 -0.042 0.000 0.902 28 G HN 0.325 nan 8.290 nan 0.000 0.538 29 Q N -0.193 119.600 119.800 -0.012 0.000 2.235 29 Q HA 0.667 5.009 4.340 0.003 0.000 0.256 29 Q C 0.038 176.061 176.000 0.038 0.000 0.951 29 Q CA -0.330 55.468 55.803 -0.009 0.000 0.890 29 Q CB 1.908 30.642 28.738 -0.008 0.000 1.279 29 Q HN 0.800 nan 8.270 nan 0.000 0.444 30 M N -0.836 118.784 119.600 0.033 0.000 2.562 30 M HA 0.386 4.867 4.480 0.003 0.000 0.281 30 M C -1.337 174.989 176.300 0.044 0.000 1.195 30 M CA -1.009 54.346 55.300 0.091 0.000 0.888 30 M CB 1.809 34.485 32.600 0.127 0.000 1.731 30 M HN 0.099 nan 8.290 nan 0.000 0.493 31 Q N 2.722 122.569 119.800 0.078 0.000 2.293 31 Q HA 0.511 4.853 4.340 0.003 0.000 0.251 31 Q C -2.402 173.605 176.000 0.013 0.000 0.930 31 Q CA -1.292 54.538 55.803 0.046 0.000 0.893 31 Q CB 0.979 29.755 28.738 0.064 0.000 1.215 31 Q HN 0.462 nan 8.270 nan 0.000 0.425 32 P HA 0.009 nan 4.420 nan 0.000 0.267 32 P C -0.492 176.886 177.300 0.129 0.000 1.200 32 P CA -0.008 63.130 63.100 0.064 0.000 0.772 32 P CB 0.582 32.354 31.700 0.120 0.000 0.855 33 V N -0.828 119.139 119.914 0.089 0.000 2.769 33 V HA 0.499 4.621 4.120 0.003 0.000 0.312 33 V C 0.056 176.173 176.094 0.038 0.000 1.061 33 V CA -1.382 60.985 62.300 0.111 0.000 0.931 33 V CB 1.731 33.495 31.823 -0.097 0.000 1.010 33 V HN 0.418 nan 8.190 nan 0.000 0.433 34 K N 2.331 122.676 120.400 -0.093 0.000 2.383 34 K HA 0.669 4.991 4.320 0.003 0.000 0.286 34 K C -0.108 176.340 176.600 -0.253 0.000 1.051 34 K CA 0.331 56.286 56.287 -0.554 0.000 0.974 34 K CB 0.697 32.802 32.500 -0.658 0.000 0.968 34 K HN 1.172 nan 8.250 nan 0.000 0.475 35 A N 4.203 126.800 122.820 -0.373 0.000 2.430 35 A HA 0.763 5.084 4.320 0.003 0.000 0.300 35 A C -1.511 175.850 177.584 -0.371 0.000 1.124 35 A CA -0.789 51.203 52.037 -0.075 0.000 0.766 35 A CB 0.761 19.836 19.000 0.125 0.000 1.328 35 A HN 0.629 nan 8.150 nan 0.000 0.424 36 F N 0.378 120.367 119.950 0.065 0.000 2.518 36 F HA 0.464 4.993 4.527 0.002 0.000 0.323 36 F C 0.304 175.800 175.800 -0.507 0.000 1.129 36 F CA -0.473 57.288 58.000 -0.397 0.000 0.920 36 F CB 2.366 40.986 39.000 -0.634 0.000 1.160 36 F HN 0.533 nan 8.300 nan 0.000 0.440 37 K N 4.908 124.760 120.400 -0.913 0.000 2.263 37 K HA 0.341 4.663 4.320 0.003 0.000 0.282 37 K C 0.857 177.186 176.600 -0.451 0.000 1.089 37 K CA -0.220 55.330 56.287 -1.229 0.000 0.907 37 K CB 0.432 31.844 32.500 -1.812 0.000 1.148 37 K HN 0.874 nan 8.250 nan 0.000 0.470 38 I N 0.419 120.833 120.570 -0.260 0.000 3.226 38 I HA 0.152 4.324 4.170 0.003 0.000 0.277 38 I C 0.544 176.558 176.117 -0.172 0.000 1.243 38 I CA 0.106 61.379 61.300 -0.045 0.000 1.459 38 I CB -0.021 37.934 38.000 -0.075 0.000 1.093 38 I HN 0.510 nan 8.210 nan 0.000 0.453 39 H N 1.306 120.131 119.070 -0.409 0.000 2.987 39 H HA 0.239 4.796 4.556 0.003 0.000 0.316 39 H C -1.231 173.878 175.328 -0.366 0.000 1.380 39 H CA -0.858 54.883 56.048 -0.513 0.000 1.160 39 H CB 1.526 30.745 29.762 -0.906 0.000 1.865 39 H HN 0.055 nan 8.280 nan 0.000 0.521 40 N N 2.490 120.916 118.700 -0.457 0.000 2.359 40 N HA -0.070 4.671 4.740 0.003 0.000 0.261 40 N C 0.182 175.725 175.510 0.054 0.000 1.267 40 N CA 1.047 53.993 53.050 -0.172 0.000 0.864 40 N CB 0.244 38.613 38.487 -0.196 0.000 1.063 40 N HN 0.604 nan 8.380 nan 0.000 0.474 41 K N 0.887 121.324 120.400 0.061 0.000 3.529 41 K HA -0.197 4.125 4.320 0.003 0.000 0.313 41 K C -0.603 176.105 176.600 0.180 0.000 1.316 41 K CA 0.965 57.343 56.287 0.151 0.000 0.988 41 K CB -2.098 30.486 32.500 0.139 0.000 1.252 41 K HN 0.629 nan 8.250 nan 0.000 0.438 42 I N 0.094 120.716 120.570 0.087 0.000 2.447 42 I HA 0.368 4.540 4.170 0.003 0.000 0.287 42 I C -0.347 175.763 176.117 -0.012 0.000 1.023 42 I CA -0.758 60.589 61.300 0.080 0.000 1.083 42 I CB 1.119 39.116 38.000 -0.005 0.000 1.245 42 I HN -0.090 nan 8.210 nan 0.000 0.434 43 W N 5.001 126.288 121.300 -0.021 0.000 2.799 43 W HA 0.717 5.379 4.660 0.002 0.000 0.349 43 W C -0.869 175.683 176.519 0.055 0.000 1.100 43 W CA -0.747 56.598 57.345 0.001 0.000 1.174 43 W CB 1.646 31.103 29.460 -0.005 0.000 1.427 43 W HN -0.029 nan 8.180 nan 0.000 0.547 44 V N 3.680 123.816 119.914 0.370 0.000 2.588 44 V HA 0.463 4.585 4.120 0.003 0.000 0.304 44 V C -0.480 175.870 176.094 0.428 0.000 1.042 44 V CA -0.986 61.535 62.300 0.367 0.000 0.877 44 V CB 1.550 33.558 31.823 0.309 0.000 0.996 44 V HN 0.358 nan 8.190 nan 0.000 0.425 45 I N 6.227 127.026 120.570 0.382 0.000 2.405 45 I HA 0.335 4.507 4.170 0.003 0.000 0.280 45 I C -2.379 173.866 176.117 0.213 0.000 1.027 45 I CA -1.814 59.671 61.300 0.308 0.000 1.161 45 I CB 2.281 40.426 38.000 0.241 0.000 1.300 45 I HN 0.431 nan 8.210 nan 0.000 0.463 46 P HA 0.122 nan 4.420 nan 0.000 0.232 46 P C -0.665 176.487 177.300 -0.247 0.000 1.738 46 P CA 0.370 63.357 63.100 -0.188 0.000 0.948 46 P CB 0.008 31.702 31.700 -0.009 0.000 1.943 47 E N 0.758 120.866 120.200 -0.153 0.000 2.393 47 E HA 0.361 4.712 4.350 0.003 0.000 0.273 47 E C -0.015 176.565 176.600 -0.033 0.000 0.918 47 E CA -0.957 55.424 56.400 -0.033 0.000 0.773 47 E CB 1.698 31.535 29.700 0.229 0.000 1.275 47 E HN 0.038 nan 8.360 nan 0.000 0.451 48 R N 1.192 121.669 120.500 -0.038 0.000 2.543 48 R HA 0.093 4.435 4.340 0.003 0.000 0.277 48 R C -0.153 176.153 176.300 0.010 0.000 1.074 48 R CA -0.287 55.803 56.100 -0.018 0.000 1.076 48 R CB 0.081 30.358 30.300 -0.038 0.000 0.993 48 R HN 0.419 nan 8.270 nan 0.000 0.459 49 D N 1.636 122.066 120.400 0.050 0.000 2.402 49 D HA 0.005 4.646 4.640 0.003 0.000 0.235 49 D C 0.361 176.574 176.300 -0.146 0.000 1.226 49 D CA 0.056 54.083 54.000 0.045 0.000 0.918 49 D CB 0.389 41.273 40.800 0.140 0.000 1.043 49 D HN 0.512 nan 8.370 nan 0.000 0.506 50 T N 0.196 114.430 114.554 -0.534 0.000 3.182 50 T HA 0.179 4.531 4.350 0.003 0.000 0.277 50 T C 0.873 175.192 174.700 -0.636 0.000 1.013 50 T CA -0.355 61.410 62.100 -0.558 0.000 0.900 50 T CB -0.421 68.080 68.868 -0.612 0.000 1.098 50 T HN 0.169 nan 8.240 nan 0.000 0.543 51 F N 1.662 121.636 119.950 0.040 0.000 2.537 51 F HA 0.178 4.707 4.527 0.002 0.000 0.277 51 F C 2.796 178.627 175.800 0.051 0.000 1.013 51 F CA 0.629 58.654 58.000 0.042 0.000 1.332 51 F CB -0.886 38.145 39.000 0.051 0.000 1.108 51 F HN 0.238 nan 8.300 nan 0.000 0.679 52 T N -1.701 112.959 114.554 0.177 0.000 2.881 52 T HA -0.153 4.199 4.350 0.003 0.000 0.270 52 T C 0.806 175.561 174.700 0.092 0.000 1.068 52 T CA 1.304 63.432 62.100 0.047 0.000 1.131 52 T CB -0.367 68.348 68.868 -0.255 0.000 0.871 52 T HN 0.114 nan 8.240 nan 0.000 0.479 53 N N 1.282 120.018 118.700 0.059 0.000 2.664 53 N HA 0.316 5.058 4.740 0.003 0.000 0.257 53 N C -2.774 172.755 175.510 0.031 0.000 1.108 53 N CA -1.950 51.129 53.050 0.049 0.000 0.822 53 N CB 2.020 40.520 38.487 0.022 0.000 1.199 53 N HN -0.045 nan 8.380 nan 0.000 0.529 54 P HA -0.059 nan 4.420 nan 0.000 0.227 54 P C 0.250 177.552 177.300 0.003 0.000 1.145 54 P CA 1.158 64.271 63.100 0.022 0.000 0.769 54 P CB 0.385 32.105 31.700 0.034 0.000 0.769 55 E N -0.783 119.421 120.200 0.007 0.000 2.474 55 E HA 0.020 4.372 4.350 0.003 0.000 0.195 55 E C 0.281 176.878 176.600 -0.004 0.000 1.039 55 E CA 0.222 56.623 56.400 0.002 0.000 0.881 55 E CB 0.186 29.892 29.700 0.009 0.000 0.970 55 E HN 0.435 nan 8.360 nan 0.000 0.486 56 E N 0.219 120.413 120.200 -0.010 0.000 3.582 56 E HA 0.149 4.500 4.350 0.003 0.000 0.217 56 E C 0.447 177.019 176.600 -0.046 0.000 1.092 56 E CA -0.283 56.109 56.400 -0.013 0.000 1.365 56 E CB 1.129 30.831 29.700 0.003 0.000 1.278 56 E HN 0.119 nan 8.360 nan 0.000 0.439 57 G N 0.779 109.544 108.800 -0.059 0.000 3.233 57 G HA2 -0.056 3.905 3.960 0.003 0.000 0.234 57 G HA3 -0.056 3.905 3.960 0.003 0.000 0.234 57 G C 0.098 174.953 174.900 -0.074 0.000 1.137 57 G CA -0.167 44.872 45.100 -0.101 0.000 0.763 57 G HN 0.080 nan 8.290 nan 0.000 0.549 58 D N 0.570 120.945 120.400 -0.042 0.000 2.392 58 D HA 0.318 4.959 4.640 0.003 0.000 0.228 58 D C 1.326 177.620 176.300 -0.009 0.000 1.074 58 D CA -0.523 53.459 54.000 -0.030 0.000 0.838 58 D CB 1.262 42.045 40.800 -0.028 0.000 1.067 58 D HN -0.011 nan 8.370 nan 0.000 0.511 59 L N 2.550 123.770 121.223 -0.006 0.000 2.446 59 L HA 0.171 4.512 4.340 0.003 0.000 0.219 59 L C 0.808 177.698 176.870 0.034 0.000 1.116 59 L CA -0.014 54.844 54.840 0.031 0.000 0.844 59 L CB -0.342 41.729 42.059 0.021 0.000 0.970 59 L HN 0.296 nan 8.230 nan 0.000 0.457 60 N N 2.877 121.571 118.700 -0.010 0.000 2.412 60 N HA 0.037 4.779 4.740 0.003 0.000 0.254 60 N C -2.207 173.241 175.510 -0.103 0.000 1.232 60 N CA -1.028 51.998 53.050 -0.040 0.000 0.880 60 N CB 0.293 38.752 38.487 -0.047 0.000 1.076 60 N HN 0.005 nan 8.380 nan 0.000 0.458 61 P HA 0.160 nan 4.420 nan 0.000 0.271 61 P C -2.414 174.696 177.300 -0.317 0.000 1.226 61 P CA -0.809 62.086 63.100 -0.343 0.000 0.765 61 P CB 0.371 31.935 31.700 -0.228 0.000 0.835 62 P HA 0.151 nan 4.420 nan 0.000 0.274 62 P C -2.102 175.074 177.300 -0.207 0.000 1.264 62 P CA -1.004 61.938 63.100 -0.263 0.000 0.795 62 P CB -1.256 30.278 31.700 -0.277 0.000 1.064 63 P HA -0.049 nan 4.420 nan 0.000 0.266 63 P C 0.560 177.797 177.300 -0.105 0.000 1.195 63 P CA 0.255 63.293 63.100 -0.104 0.000 0.768 63 P CB 0.673 32.328 31.700 -0.076 0.000 0.838 64 E N 2.536 122.687 120.200 -0.082 0.000 2.219 64 E HA -0.236 4.116 4.350 0.003 0.000 0.198 64 E C 1.716 178.284 176.600 -0.053 0.000 0.998 64 E CA 1.397 57.759 56.400 -0.064 0.000 0.818 64 E CB -0.274 29.399 29.700 -0.044 0.000 0.741 64 E HN 0.544 nan 8.360 nan 0.000 0.477 65 A N 0.908 123.697 122.820 -0.051 0.000 1.969 65 A HA -0.106 4.216 4.320 0.003 0.000 0.218 65 A C 1.452 179.009 177.584 -0.044 0.000 1.169 65 A CA 0.990 53.002 52.037 -0.042 0.000 0.635 65 A CB -0.050 18.927 19.000 -0.038 0.000 0.810 65 A HN 0.103 nan 8.150 nan 0.000 0.445 66 K N 0.721 121.086 120.400 -0.059 0.000 2.521 66 K HA 0.360 4.682 4.320 0.003 0.000 0.248 66 K C -1.380 175.176 176.600 -0.073 0.000 0.978 66 K CA -0.418 55.834 56.287 -0.057 0.000 0.947 66 K CB 0.228 32.694 32.500 -0.057 0.000 1.165 66 K HN 0.527 nan 8.250 nan 0.000 0.445 67 Q N 2.756 122.531 119.800 -0.042 0.000 2.676 67 Q HA 0.121 4.462 4.340 0.003 0.000 0.223 67 Q C -0.466 175.547 176.000 0.021 0.000 0.807 67 Q CA -0.959 54.841 55.803 -0.005 0.000 1.097 67 Q CB 0.247 28.973 28.738 -0.021 0.000 1.602 67 Q HN 0.328 nan 8.270 nan 0.000 0.514 68 V N 0.333 120.258 119.914 0.019 0.000 3.524 68 V HA 0.147 4.269 4.120 0.003 0.000 0.303 68 V C -1.610 174.446 176.094 -0.063 0.000 1.130 68 V CA -0.466 61.817 62.300 -0.029 0.000 1.225 68 V CB -0.507 31.294 31.823 -0.036 0.000 1.056 68 V HN 0.683 nan 8.190 nan 0.000 0.495 69 P HA -0.084 nan 4.420 nan 0.000 0.199 69 P C 0.428 177.512 177.300 -0.360 0.000 1.085 69 P CA 0.848 63.760 63.100 -0.312 0.000 0.924 69 P CB -0.256 31.110 31.700 -0.557 0.000 0.736 70 V N 0.525 120.095 119.914 -0.574 0.000 2.341 70 V HA 0.265 4.386 4.120 0.003 0.000 0.248 70 V C 0.424 176.258 176.094 -0.433 0.000 1.107 70 V CA 0.510 62.269 62.300 -0.902 0.000 1.069 70 V CB -1.501 29.864 31.823 -0.764 0.000 1.177 70 V HN 0.393 nan 8.190 nan 0.000 0.492 71 S N 4.068 119.640 115.700 -0.213 0.000 2.552 71 S HA 0.714 5.186 4.470 0.003 0.000 0.272 71 S C -1.499 173.117 174.600 0.025 0.000 1.150 71 S CA -0.854 57.267 58.200 -0.131 0.000 0.849 71 S CB 2.034 65.184 63.200 -0.083 0.000 1.113 71 S HN 0.524 nan 8.310 nan 0.000 0.458 72 Y N 1.206 121.278 120.300 -0.380 0.000 2.401 72 Y HA 0.661 5.213 4.550 0.003 0.000 0.330 72 Y C -2.327 173.262 175.900 -0.518 0.000 1.071 72 Y CA -0.930 56.992 58.100 -0.296 0.000 1.049 72 Y CB 1.234 39.531 38.460 -0.272 0.000 1.239 72 Y HN 0.834 nan 8.280 nan 0.000 0.437 73 Y N 3.992 123.835 120.300 -0.762 0.000 2.429 73 Y HA 0.547 5.098 4.550 0.003 0.000 0.342 73 Y C -0.610 174.863 175.900 -0.711 0.000 1.004 73 Y CA -0.837 56.922 58.100 -0.568 0.000 1.075 73 Y CB 1.982 40.269 38.460 -0.290 0.000 1.214 73 Y HN 0.572 nan 8.280 nan 0.000 0.455 74 D N 0.274 120.533 120.400 -0.234 0.000 2.362 74 D HA 0.059 4.700 4.640 0.003 0.000 0.228 74 D C 0.282 176.612 176.300 0.050 0.000 1.326 74 D CA -0.141 53.804 54.000 -0.092 0.000 0.927 74 D CB 0.608 41.393 40.800 -0.025 0.000 1.501 74 D HN 0.440 nan 8.370 nan 0.000 0.519 75 S N 1.083 116.809 115.700 0.043 0.000 2.440 75 S HA -0.196 4.276 4.470 0.003 0.000 0.238 75 S C 1.708 176.345 174.600 0.062 0.000 1.010 75 S CA 1.680 59.911 58.200 0.051 0.000 0.972 75 S CB -0.524 62.690 63.200 0.023 0.000 0.774 75 S HN 0.544 nan 8.310 nan 0.000 0.501 76 T N -2.555 112.050 114.554 0.086 0.000 3.065 76 T HA 0.133 4.484 4.350 0.003 0.000 0.252 76 T C 0.462 175.236 174.700 0.123 0.000 1.099 76 T CA -0.455 61.696 62.100 0.085 0.000 1.063 76 T CB -0.721 68.197 68.868 0.082 0.000 0.948 76 T HN 0.428 nan 8.240 nan 0.000 0.506 77 Y N 2.606 122.956 120.300 0.083 0.000 2.620 77 Y HA 0.348 4.899 4.550 0.003 0.000 0.330 77 Y C 0.671 176.620 175.900 0.081 0.000 1.186 77 Y CA -1.684 56.494 58.100 0.131 0.000 1.467 77 Y CB 0.106 38.706 38.460 0.232 0.000 1.262 77 Y HN 0.182 nan 8.280 nan 0.000 0.550 78 L N 4.633 125.427 121.223 -0.716 0.000 3.730 78 L HA -0.278 4.063 4.340 0.003 0.000 0.410 78 L C 0.684 177.358 176.870 -0.326 0.000 1.234 78 L CA 1.576 56.000 54.840 -0.693 0.000 0.911 78 L CB -1.870 39.580 42.059 -1.017 0.000 1.942 78 L HN 0.792 nan 8.230 nan 0.000 0.860 79 S N -4.020 111.573 115.700 -0.178 0.000 2.526 79 S HA 0.336 4.807 4.470 0.003 0.000 0.220 79 S C 0.747 175.308 174.600 -0.064 0.000 1.017 79 S CA 0.326 58.472 58.200 -0.090 0.000 0.930 79 S CB 0.344 63.524 63.200 -0.033 0.000 0.856 79 S HN 0.782 nan 8.310 nan 0.000 0.497 80 T N -0.569 113.938 114.554 -0.079 0.000 2.945 80 T HA 0.477 4.829 4.350 0.003 0.000 0.286 80 T C 0.063 174.708 174.700 -0.091 0.000 1.025 80 T CA -0.597 61.477 62.100 -0.045 0.000 1.039 80 T CB 1.383 70.243 68.868 -0.012 0.000 1.068 80 T HN -0.165 nan 8.240 nan 0.000 0.497 81 D N 0.934 121.320 120.400 -0.024 0.000 2.144 81 D HA -0.127 4.515 4.640 0.003 0.000 0.199 81 D C 1.794 178.072 176.300 -0.037 0.000 0.984 81 D CA 1.147 55.139 54.000 -0.014 0.000 0.834 81 D CB -0.216 40.694 40.800 0.184 0.000 0.955 81 D HN 0.639 nan 8.370 nan 0.000 0.465 82 N N 1.151 119.850 118.700 -0.002 0.000 2.142 82 N HA -0.150 4.592 4.740 0.003 0.000 0.186 82 N C 1.486 176.983 175.510 -0.023 0.000 1.023 82 N CA 1.083 54.139 53.050 0.009 0.000 0.852 82 N CB 0.022 38.522 38.487 0.022 0.000 0.998 82 N HN 0.214 nan 8.380 nan 0.000 0.424 83 E N 0.006 120.175 120.200 -0.052 0.000 2.077 83 E HA -0.140 4.212 4.350 0.003 0.000 0.193 83 E C 1.805 178.349 176.600 -0.093 0.000 0.989 83 E CA 0.980 57.348 56.400 -0.052 0.000 0.800 83 E CB 0.014 29.660 29.700 -0.089 0.000 0.746 83 E HN 0.419 nan 8.360 nan 0.000 0.452 84 K N 0.573 120.821 120.400 -0.254 0.000 2.097 84 K HA -0.157 4.164 4.320 0.003 0.000 0.205 84 K C 1.842 178.323 176.600 -0.198 0.000 1.050 84 K CA 1.382 57.425 56.287 -0.406 0.000 0.938 84 K CB -0.056 31.791 32.500 -1.088 0.000 0.718 84 K HN 0.036 nan 8.250 nan 0.000 0.442 85 D N 0.999 121.336 120.400 -0.105 0.000 2.117 85 D HA -0.157 4.484 4.640 0.003 0.000 0.198 85 D C 1.711 178.031 176.300 0.033 0.000 0.982 85 D CA 1.070 55.097 54.000 0.045 0.000 0.828 85 D CB -0.041 40.813 40.800 0.091 0.000 0.967 85 D HN 0.108 nan 8.370 nan 0.000 0.464 86 N N -1.359 117.359 118.700 0.030 0.000 2.188 86 N HA -0.203 4.539 4.740 0.003 0.000 0.184 86 N C 1.770 177.312 175.510 0.053 0.000 1.018 86 N CA 0.580 53.649 53.050 0.031 0.000 0.858 86 N CB -0.116 38.387 38.487 0.026 0.000 0.989 86 N HN 0.286 nan 8.380 nan 0.000 0.426 87 Y N 1.411 121.690 120.300 -0.034 0.000 2.145 87 Y HA -0.198 4.353 4.550 0.003 0.000 0.286 87 Y C 2.329 178.238 175.900 0.016 0.000 1.145 87 Y CA 1.182 59.283 58.100 0.003 0.000 1.148 87 Y CB -0.459 37.992 38.460 -0.016 0.000 0.981 87 Y HN 0.033 nan 8.280 nan 0.000 0.507 88 L N 1.049 122.370 121.223 0.163 0.000 2.017 88 L HA -0.204 4.137 4.340 0.003 0.000 0.208 88 L C 2.144 179.007 176.870 -0.012 0.000 1.073 88 L CA 1.993 56.862 54.840 0.048 0.000 0.745 88 L CB -0.760 41.235 42.059 -0.106 0.000 0.894 88 L HN 0.139 nan 8.230 nan 0.000 0.432 89 K N -0.836 119.558 120.400 -0.011 0.000 2.097 89 K HA -0.066 4.256 4.320 0.003 0.000 0.206 89 K C 1.986 178.567 176.600 -0.031 0.000 1.049 89 K CA 1.092 57.374 56.287 -0.008 0.000 0.933 89 K CB -0.617 31.880 32.500 -0.004 0.000 0.717 89 K HN 0.558 nan 8.250 nan 0.000 0.442 90 G N 0.754 109.509 108.800 -0.076 0.000 2.404 90 G HA2 -0.191 3.770 3.960 0.003 0.000 0.215 90 G HA3 -0.191 3.770 3.960 0.003 0.000 0.215 90 G C 1.558 176.400 174.900 -0.097 0.000 1.174 90 G CA 0.523 45.549 45.100 -0.122 0.000 0.780 90 G HN 0.079 nan 8.290 nan 0.000 0.537 91 V N 0.994 120.838 119.914 -0.116 0.000 2.343 91 V HA -0.177 3.944 4.120 0.003 0.000 0.247 91 V C 3.161 179.366 176.094 0.185 0.000 1.051 91 V CA 2.328 64.634 62.300 0.010 0.000 1.036 91 V CB -0.857 30.951 31.823 -0.025 0.000 0.654 91 V HN 0.374 nan 8.190 nan 0.000 0.451 92 T N -0.565 114.069 114.554 0.134 0.000 2.708 92 T HA -0.265 4.087 4.350 0.003 0.000 0.266 92 T C 1.976 176.768 174.700 0.153 0.000 1.037 92 T CA 1.940 64.142 62.100 0.170 0.000 1.146 92 T CB -0.207 68.719 68.868 0.096 0.000 0.865 92 T HN 0.425 nan 8.240 nan 0.000 0.435 93 K N 0.563 121.003 120.400 0.066 0.000 2.057 93 K HA 0.004 4.326 4.320 0.003 0.000 0.207 93 K C 2.176 178.794 176.600 0.029 0.000 1.049 93 K CA 1.031 57.340 56.287 0.037 0.000 0.931 93 K CB -0.250 32.252 32.500 0.003 0.000 0.714 93 K HN 0.288 nan 8.250 nan 0.000 0.440 94 L N -0.319 120.896 121.223 -0.015 0.000 2.093 94 L HA -0.130 4.212 4.340 0.003 0.000 0.208 94 L C 2.135 178.915 176.870 -0.150 0.000 1.085 94 L CA 0.979 55.753 54.840 -0.110 0.000 0.755 94 L CB -0.364 41.574 42.059 -0.201 0.000 0.904 94 L HN 0.154 nan 8.230 nan 0.000 0.435 95 F N 0.424 120.306 119.950 -0.113 0.000 2.186 95 F HA -0.180 4.348 4.527 0.003 0.000 0.299 95 F C 2.676 178.408 175.800 -0.114 0.000 1.090 95 F CA 1.135 59.032 58.000 -0.171 0.000 1.307 95 F CB -0.054 38.885 39.000 -0.101 0.000 1.019 95 F HN 0.047 nan 8.300 nan 0.000 0.489 96 E N -0.061 120.239 120.200 0.168 0.000 2.106 96 E HA -0.201 4.151 4.350 0.003 0.000 0.192 96 E C 2.209 178.858 176.600 0.082 0.000 0.984 96 E CA 0.791 57.281 56.400 0.149 0.000 0.806 96 E CB -0.462 29.294 29.700 0.092 0.000 0.750 96 E HN 0.375 nan 8.360 nan 0.000 0.458 97 R N 0.715 121.225 120.500 0.016 0.000 2.081 97 R HA -0.062 4.279 4.340 0.003 0.000 0.235 97 R C 2.439 178.856 176.300 0.195 0.000 1.131 97 R CA 1.063 57.170 56.100 0.012 0.000 0.960 97 R CB -0.237 30.012 30.300 -0.086 0.000 0.856 97 R HN 0.100 nan 8.270 nan 0.000 0.436 98 I N -0.417 120.235 120.570 0.137 0.000 2.202 98 I HA -0.278 3.894 4.170 0.003 0.000 0.242 98 I C 2.012 178.217 176.117 0.146 0.000 1.091 98 I CA 1.144 62.568 61.300 0.208 0.000 1.368 98 I CB -0.366 37.572 38.000 -0.104 0.000 1.058 98 I HN 0.239 nan 8.210 nan 0.000 0.410 99 Y N 1.725 121.975 120.300 -0.083 0.000 2.333 99 Y HA -0.238 4.314 4.550 0.003 0.000 0.290 99 Y C 2.801 178.715 175.900 0.022 0.000 1.144 99 Y CA 1.196 59.243 58.100 -0.087 0.000 1.228 99 Y CB -0.346 38.051 38.460 -0.104 0.000 0.985 99 Y HN 0.248 nan 8.280 nan 0.000 0.542 100 S N -1.178 114.571 115.700 0.081 0.000 2.507 100 S HA -0.041 4.431 4.470 0.003 0.000 0.235 100 S C 0.924 175.549 174.600 0.043 0.000 0.988 100 S CA 0.396 58.627 58.200 0.050 0.000 0.944 100 S CB -1.233 62.023 63.200 0.093 0.000 0.762 100 S HN 0.441 nan 8.310 nan 0.000 0.526 101 T N -1.286 113.283 114.554 0.024 0.000 2.929 101 T HA 0.433 4.785 4.350 0.003 0.000 0.284 101 T C 0.206 174.817 174.700 -0.148 0.000 1.014 101 T CA -0.717 61.385 62.100 0.002 0.000 1.051 101 T CB 1.384 70.213 68.868 -0.065 0.000 1.028 101 T HN -0.115 nan 8.240 nan 0.000 0.485 102 D N 0.402 120.744 120.400 -0.097 0.000 2.117 102 D HA -0.082 4.560 4.640 0.003 0.000 0.197 102 D C 1.890 177.960 176.300 -0.383 0.000 0.987 102 D CA 0.800 54.701 54.000 -0.165 0.000 0.829 102 D CB -0.112 40.692 40.800 0.008 0.000 0.961 102 D HN 0.435 nan 8.370 nan 0.000 0.460 103 L N 0.833 121.533 121.223 -0.871 0.000 2.046 103 L HA -0.010 4.331 4.340 0.003 0.000 0.208 103 L C 2.213 178.727 176.870 -0.595 0.000 1.077 103 L CA 2.010 56.249 54.840 -1.002 0.000 0.747 103 L CB -0.866 40.022 42.059 -1.952 0.000 0.896 103 L HN 0.035 nan 8.230 nan 0.000 0.432 104 G N -0.994 107.592 108.800 -0.357 0.000 2.408 104 G HA2 -0.291 3.671 3.960 0.003 0.000 0.217 104 G HA3 -0.291 3.671 3.960 0.003 0.000 0.217 104 G C 1.794 176.642 174.900 -0.086 0.000 1.150 104 G CA 0.698 45.795 45.100 -0.005 0.000 0.776 104 G HN 0.422 nan 8.290 nan 0.000 0.542 105 R N -0.328 120.080 120.500 -0.153 0.000 2.096 105 R HA 0.032 4.374 4.340 0.003 0.000 0.235 105 R C 2.519 178.803 176.300 -0.026 0.000 1.127 105 R CA 1.362 57.395 56.100 -0.110 0.000 0.968 105 R CB -0.278 29.824 30.300 -0.330 0.000 0.861 105 R HN 0.376 nan 8.270 nan 0.000 0.440 106 M N 0.305 119.840 119.600 -0.108 0.000 2.099 106 M HA -0.159 4.323 4.480 0.003 0.000 0.262 106 M C 2.252 178.455 176.300 -0.161 0.000 1.067 106 M CA 1.252 56.528 55.300 -0.040 0.000 1.124 106 M CB -0.328 32.295 32.600 0.038 0.000 1.353 106 M HN 0.213 nan 8.290 nan 0.000 0.410 107 L N 0.693 121.598 121.223 -0.530 0.000 2.017 107 L HA -0.150 4.192 4.340 0.003 0.000 0.208 107 L C 2.061 178.752 176.870 -0.299 0.000 1.073 107 L CA 1.875 56.210 54.840 -0.842 0.000 0.745 107 L CB -0.620 40.977 42.059 -0.771 0.000 0.894 107 L HN 0.250 nan 8.230 nan 0.000 0.432 108 L N -1.098 120.031 121.223 -0.157 0.000 2.141 108 L HA -0.182 4.160 4.340 0.003 0.000 0.209 108 L C 2.309 179.228 176.870 0.080 0.000 1.094 108 L CA 1.541 56.344 54.840 -0.061 0.000 0.763 108 L CB -0.918 41.017 42.059 -0.206 0.000 0.908 108 L HN 0.305 nan 8.230 nan 0.000 0.437 109 T N -1.261 113.363 114.554 0.116 0.000 2.777 109 T HA -0.145 4.207 4.350 0.003 0.000 0.266 109 T C 2.160 176.953 174.700 0.154 0.000 1.040 109 T CA 1.581 63.779 62.100 0.164 0.000 1.141 109 T CB -0.062 68.902 68.868 0.160 0.000 0.868 109 T HN 0.245 nan 8.240 nan 0.000 0.444 110 S N 1.033 116.817 115.700 0.141 0.000 2.382 110 S HA 0.013 4.484 4.470 0.003 0.000 0.228 110 S C 2.028 176.817 174.600 0.316 0.000 1.027 110 S CA 0.824 59.163 58.200 0.232 0.000 0.991 110 S CB -0.394 62.946 63.200 0.232 0.000 0.823 110 S HN 0.404 nan 8.310 nan 0.000 0.469 111 I N 0.977 121.665 120.570 0.197 0.000 2.226 111 I HA -0.139 4.032 4.170 0.003 0.000 0.245 111 I C 2.102 178.311 176.117 0.153 0.000 1.100 111 I CA 0.924 62.334 61.300 0.183 0.000 1.374 111 I CB -0.356 37.707 38.000 0.106 0.000 1.057 111 I HN 0.151 nan 8.210 nan 0.000 0.413 112 V N 0.761 120.767 119.914 0.152 0.000 2.427 112 V HA -0.229 3.892 4.120 0.003 0.000 0.248 112 V C 2.364 178.519 176.094 0.102 0.000 1.051 112 V CA 1.724 64.110 62.300 0.143 0.000 1.048 112 V CB -0.758 31.175 31.823 0.184 0.000 0.666 112 V HN 0.385 nan 8.190 nan 0.000 0.456 113 R N 0.455 121.022 120.500 0.112 0.000 2.236 113 R HA 0.048 4.390 4.340 0.003 0.000 0.208 113 R C 1.761 178.045 176.300 -0.028 0.000 1.036 113 R CA 0.754 56.889 56.100 0.058 0.000 1.001 113 R CB -0.324 30.040 30.300 0.107 0.000 0.896 113 R HN 0.519 nan 8.270 nan 0.000 0.464 114 G N 1.637 110.406 108.800 -0.051 0.000 3.471 114 G HA2 0.117 4.079 3.960 0.003 0.000 0.254 114 G HA3 0.117 4.079 3.960 0.003 0.000 0.254 114 G C 0.202 174.971 174.900 -0.218 0.000 1.199 114 G CA -0.393 44.450 45.100 -0.428 0.000 1.683 114 G HN 0.124 nan 8.290 nan 0.000 0.625 115 I N 1.026 121.549 120.570 -0.079 0.000 2.752 115 I HA 0.019 4.191 4.170 0.003 0.000 0.289 115 I C -1.786 174.472 176.117 0.236 0.000 1.197 115 I CA -1.328 60.024 61.300 0.086 0.000 1.432 115 I CB 0.966 38.998 38.000 0.054 0.000 1.359 115 I HN 0.073 nan 8.210 nan 0.000 0.571 116 P HA -0.087 nan 4.420 nan 0.000 0.265 116 P C -0.372 177.186 177.300 0.430 0.000 1.193 116 P CA -0.040 63.234 63.100 0.290 0.000 0.765 116 P CB 0.285 32.133 31.700 0.247 0.000 0.823 117 F N 3.544 123.541 119.950 0.078 0.000 2.563 117 F HA 0.109 4.637 4.527 0.003 0.000 0.363 117 F C -0.085 175.674 175.800 -0.068 0.000 1.123 117 F CA -0.189 57.594 58.000 -0.362 0.000 1.307 117 F CB 0.199 38.755 39.000 -0.740 0.000 1.115 117 F HN 0.344 nan 8.300 nan 0.000 0.592 118 W N 5.870 126.392 121.300 -1.298 0.000 1.836 118 W HA 0.373 5.034 4.660 0.003 0.000 0.449 118 W C 0.797 176.682 176.519 -1.058 0.000 0.787 118 W CA -0.768 56.099 57.345 -0.795 0.000 1.729 118 W CB 0.415 29.629 29.460 -0.409 0.000 1.802 118 W HN 0.672 nan 8.180 nan 0.000 0.257 119 G N 0.172 108.681 108.800 -0.484 0.000 4.044 119 G HA2 0.269 4.231 3.960 0.003 0.000 0.297 119 G HA3 0.269 4.231 3.960 0.003 0.000 0.297 119 G C 1.022 175.968 174.900 0.077 0.000 1.101 119 G CA -0.139 44.879 45.100 -0.136 0.000 0.884 119 G HN 0.459 nan 8.290 nan 0.000 0.538 120 G N 0.658 109.456 108.800 -0.002 0.000 3.233 120 G HA2 0.317 4.279 3.960 0.003 0.000 0.227 120 G HA3 0.317 4.279 3.960 0.003 0.000 0.227 120 G C 0.789 175.719 174.900 0.050 0.000 1.175 120 G CA 0.443 45.578 45.100 0.059 0.000 0.781 120 G HN 0.557 nan 8.290 nan 0.000 0.542 121 S N -1.575 114.151 115.700 0.043 0.000 2.578 121 S HA 0.449 4.921 4.470 0.003 0.000 0.283 121 S C 0.908 175.549 174.600 0.068 0.000 1.195 121 S CA 0.089 58.318 58.200 0.047 0.000 1.050 121 S CB 1.999 65.226 63.200 0.045 0.000 1.012 121 S HN -0.028 nan 8.310 nan 0.000 0.511 122 T N 0.832 115.422 114.554 0.059 0.000 3.051 122 T HA 0.224 4.575 4.350 0.003 0.000 0.255 122 T C 0.463 175.195 174.700 0.054 0.000 1.085 122 T CA 0.206 62.342 62.100 0.060 0.000 1.109 122 T CB -0.360 68.538 68.868 0.050 0.000 0.921 122 T HN 0.599 nan 8.240 nan 0.000 0.488 123 I N 3.694 124.294 120.570 0.050 0.000 2.304 123 I HA 0.260 4.432 4.170 0.003 0.000 0.291 123 I C 0.749 176.900 176.117 0.056 0.000 1.018 123 I CA -0.831 60.498 61.300 0.047 0.000 1.260 123 I CB 0.924 38.948 38.000 0.041 0.000 1.390 123 I HN 0.328 nan 8.210 nan 0.000 0.475 124 D N 2.216 122.650 120.400 0.057 0.000 2.403 124 D HA -0.171 4.471 4.640 0.003 0.000 0.227 124 D C 1.338 177.676 176.300 0.063 0.000 0.995 124 D CA 0.669 54.708 54.000 0.065 0.000 0.928 124 D CB -0.021 40.814 40.800 0.058 0.000 0.887 124 D HN 0.505 nan 8.370 nan 0.000 0.529 125 T N -1.023 113.564 114.554 0.056 0.000 3.069 125 T HA 0.034 4.386 4.350 0.003 0.000 0.252 125 T C -0.082 174.656 174.700 0.063 0.000 1.053 125 T CA -0.363 61.770 62.100 0.055 0.000 0.964 125 T CB -0.147 68.747 68.868 0.044 0.000 1.005 125 T HN 0.520 nan 8.240 nan 0.000 0.532 126 E N 0.666 120.907 120.200 0.069 0.000 2.293 126 E HA 0.497 4.849 4.350 0.003 0.000 0.270 126 E C -1.302 175.355 176.600 0.094 0.000 0.879 126 E CA -0.999 55.449 56.400 0.080 0.000 0.756 126 E CB 1.518 31.261 29.700 0.071 0.000 1.208 126 E HN 0.160 nan 8.360 nan 0.000 0.428 127 L N 2.829 124.130 121.223 0.131 0.000 2.264 127 L HA 0.478 4.820 4.340 0.003 0.000 0.289 127 L C -0.170 176.886 176.870 0.310 0.000 1.044 127 L CA -0.511 54.435 54.840 0.177 0.000 0.807 127 L CB 1.082 43.247 42.059 0.176 0.000 1.192 127 L HN 0.603 nan 8.230 nan 0.000 0.425 128 K N 2.622 123.132 120.400 0.184 0.000 2.422 128 K HA 0.465 4.787 4.320 0.003 0.000 0.251 128 K C -1.131 175.261 176.600 -0.347 0.000 0.933 128 K CA -0.655 55.624 56.287 -0.014 0.000 0.798 128 K CB 2.754 35.221 32.500 -0.055 0.000 1.238 128 K HN 0.267 nan 8.250 nan 0.000 0.428 129 V N 5.038 124.332 119.914 -1.033 0.000 2.924 129 V HA 0.275 4.397 4.120 0.003 0.000 0.305 129 V C -0.187 175.612 176.094 -0.492 0.000 1.073 129 V CA -0.156 61.402 62.300 -1.237 0.000 1.098 129 V CB 0.658 31.553 31.823 -1.546 0.000 1.000 129 V HN 0.650 nan 8.190 nan 0.000 0.484 130 I N 5.342 125.737 120.570 -0.292 0.000 2.304 130 I HA 0.259 4.431 4.170 0.003 0.000 0.291 130 I C 0.942 177.010 176.117 -0.082 0.000 1.018 130 I CA -0.395 60.857 61.300 -0.080 0.000 1.260 130 I CB 1.348 39.394 38.000 0.076 0.000 1.390 130 I HN 0.868 nan 8.210 nan 0.000 0.475 131 D N 2.241 122.588 120.400 -0.088 0.000 2.265 131 D HA -0.231 4.411 4.640 0.003 0.000 0.208 131 D C 1.613 177.884 176.300 -0.048 0.000 0.977 131 D CA 1.506 55.453 54.000 -0.088 0.000 0.871 131 D CB -0.318 40.420 40.800 -0.104 0.000 0.925 131 D HN 0.615 nan 8.370 nan 0.000 0.485 132 T N -3.616 110.936 114.554 -0.003 0.000 3.160 132 T HA 0.014 4.366 4.350 0.003 0.000 0.257 132 T C 0.963 175.780 174.700 0.196 0.000 1.147 132 T CA -0.054 62.072 62.100 0.043 0.000 1.064 132 T CB -0.273 68.640 68.868 0.074 0.000 0.949 132 T HN 0.010 nan 8.240 nan 0.000 0.526 133 N N 0.542 119.324 118.700 0.137 0.000 2.279 133 N HA 0.274 5.016 4.740 0.003 0.000 0.226 133 N C -0.585 174.991 175.510 0.110 0.000 1.126 133 N CA -0.173 52.976 53.050 0.165 0.000 0.846 133 N CB 0.109 38.684 38.487 0.147 0.000 1.050 133 N HN 0.440 nan 8.380 nan 0.000 0.502 134 C N 0.259 119.605 119.300 0.076 0.000 3.044 134 C HA 0.709 5.171 4.460 0.003 0.000 0.315 134 C C 0.072 175.065 174.990 0.005 0.000 1.320 134 C CA -1.125 57.907 59.018 0.023 0.000 1.582 134 C CB 1.547 29.273 27.740 -0.022 0.000 2.039 134 C HN 0.301 nan 8.230 nan 0.000 0.466 135 I N -0.225 120.305 120.570 -0.067 0.000 2.892 135 I HA 0.591 4.763 4.170 0.003 0.000 0.306 135 I C -1.082 174.964 176.117 -0.118 0.000 1.078 135 I CA -0.476 60.753 61.300 -0.119 0.000 1.032 135 I CB 1.647 39.479 38.000 -0.279 0.000 1.229 135 I HN 0.448 nan 8.210 nan 0.000 0.435 136 N N 3.431 122.075 118.700 -0.094 0.000 2.437 136 N HA 0.405 5.147 4.740 0.003 0.000 0.259 136 N C -0.910 174.665 175.510 0.109 0.000 0.983 136 N CA -0.307 52.749 53.050 0.011 0.000 0.937 136 N CB 2.324 40.766 38.487 -0.076 0.000 1.122 136 N HN 0.403 nan 8.380 nan 0.000 0.499 137 V N 3.709 123.666 119.914 0.070 0.000 2.394 137 V HA 0.379 4.501 4.120 0.003 0.000 0.282 137 V C 0.869 176.944 176.094 -0.031 0.000 1.031 137 V CA -0.787 61.512 62.300 -0.002 0.000 0.881 137 V CB 1.334 33.140 31.823 -0.028 0.000 0.982 137 V HN 0.477 nan 8.190 nan 0.000 0.451 138 I N 4.967 125.441 120.570 -0.159 0.000 2.452 138 I HA 0.152 4.323 4.170 0.003 0.000 0.287 138 I C 0.733 176.750 176.117 -0.168 0.000 1.079 138 I CA 0.127 61.210 61.300 -0.363 0.000 1.387 138 I CB 0.507 38.285 38.000 -0.370 0.000 1.404 138 I HN 0.703 nan 8.210 nan 0.000 0.522 139 Q N 7.642 127.349 119.800 -0.154 0.000 2.318 139 Q HA 0.187 4.529 4.340 0.003 0.000 0.222 139 Q C -1.562 174.393 176.000 -0.076 0.000 1.003 139 Q CA -1.502 54.254 55.803 -0.078 0.000 0.936 139 Q CB 0.340 29.046 28.738 -0.054 0.000 1.204 139 Q HN 0.371 nan 8.270 nan 0.000 0.524 140 P HA -0.187 nan 4.420 nan 0.000 0.219 140 P C 0.246 177.518 177.300 -0.047 0.000 1.146 140 P CA 1.385 64.461 63.100 -0.040 0.000 0.808 140 P CB 0.085 31.770 31.700 -0.026 0.000 0.779 141 D N -2.019 118.351 120.400 -0.050 0.000 2.328 141 D HA 0.069 4.710 4.640 0.003 0.000 0.226 141 D C 1.431 177.691 176.300 -0.066 0.000 1.066 141 D CA 0.612 54.584 54.000 -0.047 0.000 0.861 141 D CB -0.867 39.912 40.800 -0.035 0.000 0.912 141 D HN 0.225 nan 8.370 nan 0.000 0.521 142 G N 0.193 108.933 108.800 -0.100 0.000 2.199 142 G HA2 -0.289 3.673 3.960 0.003 0.000 0.254 142 G HA3 -0.289 3.673 3.960 0.003 0.000 0.254 142 G C 0.413 175.196 174.900 -0.196 0.000 0.982 142 G CA 0.447 45.460 45.100 -0.144 0.000 0.632 142 G HN 0.832 nan 8.290 nan 0.000 0.529 143 S N -0.383 115.233 115.700 -0.140 0.000 2.632 143 S HA 0.723 5.195 4.470 0.003 0.000 0.271 143 S C -0.152 174.354 174.600 -0.158 0.000 1.260 143 S CA -0.725 57.417 58.200 -0.097 0.000 1.010 143 S CB 1.462 64.650 63.200 -0.021 0.000 0.965 143 S HN 0.368 nan 8.310 nan 0.000 0.534 144 Y N 1.177 121.461 120.300 -0.026 0.000 2.310 144 Y HA 0.506 5.058 4.550 0.003 0.000 0.326 144 Y C 0.914 176.796 175.900 -0.030 0.000 1.151 144 Y CA -0.543 57.537 58.100 -0.033 0.000 1.195 144 Y CB 1.295 39.729 38.460 -0.043 0.000 1.210 144 Y HN 0.771 nan 8.280 nan 0.000 0.483 145 R N 0.543 121.123 120.500 0.133 0.000 2.686 145 R HA 0.677 5.018 4.340 0.003 0.000 0.286 145 R C -1.146 175.188 176.300 0.057 0.000 0.969 145 R CA -0.950 55.193 56.100 0.072 0.000 0.898 145 R CB 1.787 32.113 30.300 0.043 0.000 1.183 145 R HN 0.543 nan 8.270 nan 0.000 0.456 146 S N 1.118 116.836 115.700 0.029 0.000 2.489 146 S HA 0.113 4.585 4.470 0.003 0.000 0.277 146 S C -0.643 173.968 174.600 0.017 0.000 1.230 146 S CA -0.506 57.695 58.200 0.003 0.000 1.053 146 S CB 0.625 63.811 63.200 -0.023 0.000 0.955 146 S HN 0.653 nan 8.310 nan 0.000 0.488 147 E N 3.635 123.840 120.200 0.008 0.000 2.234 147 E HA 0.275 4.627 4.350 0.003 0.000 0.266 147 E C -0.903 175.728 176.600 0.051 0.000 0.877 147 E CA -0.589 55.842 56.400 0.051 0.000 0.758 147 E CB 1.114 30.865 29.700 0.084 0.000 1.170 147 E HN 0.693 nan 8.360 nan 0.000 0.415 148 E N 3.586 123.846 120.200 0.101 0.000 2.366 148 E HA 0.380 4.732 4.350 0.003 0.000 0.266 148 E C -0.323 176.366 176.600 0.149 0.000 1.051 148 E CA -0.226 56.246 56.400 0.120 0.000 0.884 148 E CB 1.040 30.850 29.700 0.183 0.000 1.006 148 E HN 0.390 nan 8.360 nan 0.000 0.417 149 L N -0.356 120.948 121.223 0.135 0.000 2.568 149 L HA 0.542 4.884 4.340 0.003 0.000 0.257 149 L C -0.487 176.460 176.870 0.128 0.000 1.024 149 L CA -1.025 53.913 54.840 0.163 0.000 0.854 149 L CB 1.715 43.872 42.059 0.164 0.000 1.460 149 L HN 0.202 nan 8.230 nan 0.000 0.409 150 N N 0.427 119.204 118.700 0.129 0.000 2.463 150 N HA 0.350 5.092 4.740 0.003 0.000 0.183 150 N C -0.553 174.996 175.510 0.065 0.000 1.064 150 N CA 0.478 53.589 53.050 0.102 0.000 0.879 150 N CB 0.731 39.282 38.487 0.106 0.000 1.148 150 N HN 0.553 nan 8.380 nan 0.000 0.451 151 L N 0.271 121.534 121.223 0.067 0.000 2.445 151 L HA 0.605 4.946 4.340 0.003 0.000 0.262 151 L C -1.696 175.184 176.870 0.017 0.000 0.974 151 L CA -0.747 54.113 54.840 0.033 0.000 0.822 151 L CB 2.293 44.418 42.059 0.110 0.000 1.339 151 L HN -0.273 nan 8.230 nan 0.000 0.409 152 V N 5.418 125.275 119.914 -0.095 0.000 2.577 152 V HA 0.549 4.671 4.120 0.003 0.000 0.303 152 V C -0.665 175.502 176.094 0.122 0.000 1.042 152 V CA -0.554 61.726 62.300 -0.034 0.000 0.872 152 V CB 1.936 33.542 31.823 -0.363 0.000 0.998 152 V HN 0.502 nan 8.190 nan 0.000 0.423 153 I N 5.774 126.493 120.570 0.249 0.000 2.336 153 I HA 0.552 4.724 4.170 0.003 0.000 0.292 153 I C -0.160 176.196 176.117 0.399 0.000 0.991 153 I CA -0.211 61.286 61.300 0.328 0.000 1.227 153 I CB 1.367 39.593 38.000 0.377 0.000 1.366 153 I HN 0.558 nan 8.210 nan 0.000 0.466 154 I N 3.374 124.189 120.570 0.409 0.000 2.934 154 I HA 0.688 4.860 4.170 0.003 0.000 0.306 154 I C 0.499 176.829 176.117 0.355 0.000 1.110 154 I CA -0.569 60.952 61.300 0.368 0.000 1.019 154 I CB 2.354 40.569 38.000 0.358 0.000 1.227 154 I HN 0.621 nan 8.210 nan 0.000 0.434 155 G N 4.278 113.170 108.800 0.154 0.000 2.636 155 G HA2 0.353 4.315 3.960 0.003 0.000 0.246 155 G HA3 0.353 4.315 3.960 0.003 0.000 0.246 155 G C -2.651 172.382 174.900 0.221 0.000 1.216 155 G CA -0.816 44.362 45.100 0.130 0.000 0.854 155 G HN 0.447 nan 8.290 nan 0.000 0.572 156 P HA 0.113 nan 4.420 nan 0.000 0.272 156 P C 0.354 177.749 177.300 0.158 0.000 1.240 156 P CA -0.243 63.013 63.100 0.260 0.000 0.791 156 P CB 1.504 33.395 31.700 0.318 0.000 0.978 157 S N 0.066 115.837 115.700 0.118 0.000 2.307 157 S HA 0.351 4.823 4.470 0.003 0.000 0.252 157 S C 1.876 176.508 174.600 0.055 0.000 1.204 157 S CA 0.355 58.591 58.200 0.061 0.000 1.018 157 S CB -0.610 62.620 63.200 0.049 0.000 1.077 157 S HN 0.467 nan 8.310 nan 0.000 0.454 158 A N 0.845 123.702 122.820 0.062 0.000 1.873 158 A HA -0.077 4.244 4.320 0.003 0.000 0.218 158 A C 1.024 178.602 177.584 -0.010 0.000 1.193 158 A CA 1.907 54.019 52.037 0.125 0.000 0.629 158 A CB -0.994 18.142 19.000 0.227 0.000 0.826 158 A HN 0.740 nan 8.150 nan 0.000 0.447 159 D N -0.196 120.113 120.400 -0.152 0.000 2.352 159 D HA 0.283 4.924 4.640 0.003 0.000 0.245 159 D C 1.034 177.159 176.300 -0.293 0.000 1.224 159 D CA -0.173 53.497 54.000 -0.550 0.000 0.879 159 D CB 0.102 40.676 40.800 -0.377 0.000 1.057 159 D HN 0.353 nan 8.370 nan 0.000 0.491 160 I N 3.791 124.157 120.570 -0.339 0.000 2.335 160 I HA -0.259 3.912 4.170 0.003 0.000 0.251 160 I C 1.924 177.919 176.117 -0.204 0.000 1.129 160 I CA 0.942 62.114 61.300 -0.213 0.000 1.402 160 I CB -0.175 37.583 38.000 -0.404 0.000 1.069 160 I HN 0.571 nan 8.210 nan 0.000 0.424 161 I N -2.228 118.142 120.570 -0.334 0.000 3.861 161 I HA 0.098 4.270 4.170 0.003 0.000 0.329 161 I C 0.366 176.196 176.117 -0.478 0.000 1.321 161 I CA 0.016 60.999 61.300 -0.527 0.000 1.126 161 I CB -0.104 37.706 38.000 -0.316 0.000 1.018 161 I HN 0.033 nan 8.210 nan 0.000 0.407 162 Q N 2.254 121.933 119.800 -0.202 0.000 2.835 162 Q HA 0.317 4.659 4.340 0.003 0.000 0.235 162 Q C -0.913 175.204 176.000 0.196 0.000 1.313 162 Q CA -0.224 55.550 55.803 -0.049 0.000 1.053 162 Q CB 0.129 28.857 28.738 -0.016 0.000 1.443 162 Q HN 0.240 nan 8.270 nan 0.000 0.576 163 F N 1.750 121.808 119.950 0.180 0.000 2.399 163 F HA 0.330 4.859 4.527 0.003 0.000 0.342 163 F C 1.050 176.975 175.800 0.208 0.000 1.106 163 F CA -0.873 57.272 58.000 0.243 0.000 1.196 163 F CB 0.607 39.820 39.000 0.356 0.000 1.163 163 F HN 0.333 nan 8.300 nan 0.000 0.547 164 E N -0.086 120.355 120.200 0.401 0.000 2.417 164 E HA 0.397 4.748 4.350 0.003 0.000 0.280 164 E C -2.162 174.564 176.600 0.209 0.000 1.112 164 E CA -1.016 55.539 56.400 0.258 0.000 0.863 164 E CB 0.844 30.647 29.700 0.172 0.000 1.346 164 E HN 0.407 nan 8.360 nan 0.000 0.443 165 C N 1.062 120.444 119.300 0.136 0.000 2.330 165 C HA 0.580 5.041 4.460 0.003 0.000 0.344 165 C C -0.355 174.691 174.990 0.093 0.000 1.273 165 C CA -0.249 58.845 59.018 0.125 0.000 1.879 165 C CB -0.292 27.510 27.740 0.103 0.000 2.376 165 C HN 0.434 nan 8.230 nan 0.000 0.534 166 K N 2.032 122.496 120.400 0.108 0.000 2.375 166 K HA 0.731 5.052 4.320 0.003 0.000 0.249 166 K C -0.840 175.771 176.600 0.017 0.000 0.942 166 K CA -0.206 56.098 56.287 0.029 0.000 0.806 166 K CB 2.210 34.695 32.500 -0.025 0.000 1.227 166 K HN 0.815 nan 8.250 nan 0.000 0.430 167 S N 0.730 116.384 115.700 -0.078 0.000 2.550 167 S HA 0.551 5.023 4.470 0.003 0.000 0.270 167 S C -1.029 173.471 174.600 -0.167 0.000 1.145 167 S CA -0.984 57.171 58.200 -0.076 0.000 0.852 167 S CB 0.480 63.745 63.200 0.110 0.000 1.119 167 S HN 0.305 nan 8.310 nan 0.000 0.465 168 F N 1.940 121.970 119.950 0.134 0.000 2.456 168 F HA 0.599 5.127 4.527 0.003 0.000 0.358 168 F C 1.458 177.325 175.800 0.112 0.000 1.095 168 F CA 0.432 58.482 58.000 0.084 0.000 1.216 168 F CB 0.591 39.627 39.000 0.060 0.000 1.125 168 F HN 0.979 nan 8.300 nan 0.000 0.549 169 G N 1.425 110.388 108.800 0.273 0.000 2.535 169 G HA2 0.184 4.145 3.960 0.003 0.000 0.282 169 G HA3 0.184 4.145 3.960 0.003 0.000 0.282 169 G C -1.276 173.761 174.900 0.228 0.000 1.350 169 G CA -0.229 45.002 45.100 0.218 0.000 1.039 169 G HN 0.658 nan 8.290 nan 0.000 0.509 170 H N -1.115 118.019 119.070 0.106 0.000 2.747 170 H HA 0.242 4.800 4.556 0.003 0.000 0.371 170 H C 0.843 176.207 175.328 0.059 0.000 1.161 170 H CA -0.335 55.762 56.048 0.082 0.000 1.167 170 H CB 2.367 32.178 29.762 0.082 0.000 1.732 170 H HN 0.699 nan 8.280 nan 0.000 0.544 171 E N 1.912 121.992 120.200 -0.200 0.000 2.171 171 E HA -0.162 4.189 4.350 0.003 0.000 0.197 171 E C 1.136 177.824 176.600 0.147 0.000 0.997 171 E CA 2.473 58.856 56.400 -0.029 0.000 0.810 171 E CB 0.358 29.983 29.700 -0.124 0.000 0.738 171 E HN 0.459 nan 8.360 nan 0.000 0.467 172 V N -2.523 117.617 119.914 0.377 0.000 3.159 172 V HA 0.246 4.367 4.120 0.003 0.000 0.234 172 V C 0.848 177.022 176.094 0.133 0.000 1.313 172 V CA -0.398 62.030 62.300 0.213 0.000 1.271 172 V CB -0.167 31.754 31.823 0.163 0.000 1.053 172 V HN -0.044 nan 8.190 nan 0.000 0.476 173 L N 2.851 124.121 121.223 0.078 0.000 2.380 173 L HA 0.344 4.686 4.340 0.003 0.000 0.273 173 L C 0.087 176.960 176.870 0.006 0.000 1.138 173 L CA 0.352 55.118 54.840 -0.124 0.000 0.832 173 L CB 0.029 41.817 42.059 -0.451 0.000 1.124 173 L HN 0.330 nan 8.230 nan 0.000 0.454 174 N N 3.834 122.530 118.700 -0.006 0.000 2.918 174 N HA 0.185 4.927 4.740 0.003 0.000 0.247 174 N C 0.994 176.545 175.510 0.068 0.000 1.117 174 N CA -0.326 52.767 53.050 0.072 0.000 1.005 174 N CB 0.728 39.277 38.487 0.103 0.000 1.297 174 N HN 0.598 nan 8.380 nan 0.000 0.513 175 L N 0.392 121.672 121.223 0.095 0.000 2.129 175 L HA -0.194 4.148 4.340 0.003 0.000 0.212 175 L C 2.559 179.550 176.870 0.202 0.000 1.087 175 L CA 1.281 56.209 54.840 0.148 0.000 0.757 175 L CB -0.765 41.423 42.059 0.215 0.000 0.896 175 L HN 0.561 nan 8.230 nan 0.000 0.434 176 T N -3.707 110.963 114.554 0.192 0.000 3.129 176 T HA 0.045 4.396 4.350 0.003 0.000 0.251 176 T C 1.482 176.322 174.700 0.233 0.000 1.117 176 T CA 0.074 62.298 62.100 0.207 0.000 1.034 176 T CB 0.063 69.037 68.868 0.177 0.000 0.968 176 T HN 0.346 nan 8.240 nan 0.000 0.526 177 R N 0.933 121.589 120.500 0.259 0.000 2.566 177 R HA 0.231 4.573 4.340 0.003 0.000 0.388 177 R C 0.493 177.070 176.300 0.462 0.000 0.989 177 R CA 0.058 56.397 56.100 0.398 0.000 1.164 177 R CB 0.299 30.818 30.300 0.365 0.000 1.459 177 R HN 0.400 nan 8.270 nan 0.000 0.553 178 N N -0.402 118.466 118.700 0.280 0.000 2.238 178 N HA 0.067 4.809 4.740 0.003 0.000 0.235 178 N C 0.907 176.542 175.510 0.209 0.000 1.209 178 N CA 0.492 53.630 53.050 0.146 0.000 0.879 178 N CB 1.106 39.513 38.487 -0.133 0.000 1.136 178 N HN 0.187 nan 8.380 nan 0.000 0.517 179 G N 0.376 109.405 108.800 0.381 0.000 2.234 179 G HA2 -0.413 3.549 3.960 0.003 0.000 0.260 179 G HA3 -0.413 3.549 3.960 0.003 0.000 0.260 179 G C 0.569 175.683 174.900 0.356 0.000 0.987 179 G CA 0.652 46.008 45.100 0.427 0.000 0.625 179 G HN 0.319 nan 8.290 nan 0.000 0.532 180 Y N 0.927 121.281 120.300 0.090 0.000 2.133 180 Y HA 0.337 4.889 4.550 0.003 0.000 0.287 180 Y C 2.269 178.300 175.900 0.217 0.000 1.134 180 Y CA 1.821 60.004 58.100 0.138 0.000 1.133 180 Y CB -0.738 37.819 38.460 0.162 0.000 0.987 180 Y HN 1.471 nan 8.280 nan 0.000 0.502 181 G N -0.539 108.488 108.800 0.378 0.000 2.699 181 G HA2 0.170 4.132 3.960 0.003 0.000 0.686 181 G HA3 0.170 4.132 3.960 0.003 0.000 0.686 181 G C -0.618 174.441 174.900 0.265 0.000 1.301 181 G CA -0.383 44.878 45.100 0.268 0.000 0.816 181 G HN 0.840 nan 8.290 nan 0.000 0.595 182 S N -1.297 114.535 115.700 0.221 0.000 2.565 182 S HA 0.774 5.246 4.470 0.003 0.000 0.269 182 S C -0.269 174.449 174.600 0.197 0.000 1.153 182 S CA 0.060 58.396 58.200 0.226 0.000 0.835 182 S CB 1.643 64.988 63.200 0.241 0.000 1.122 182 S HN 1.646 nan 8.310 nan 0.000 0.462 183 T N 3.337 118.017 114.554 0.210 0.000 2.871 183 T HA 0.180 4.531 4.350 0.003 0.000 0.296 183 T C -0.363 174.429 174.700 0.152 0.000 0.998 183 T CA 0.166 62.360 62.100 0.156 0.000 1.162 183 T CB -0.026 68.945 68.868 0.172 0.000 0.947 183 T HN 0.475 nan 8.240 nan 0.000 0.536 184 Q N 2.485 122.321 119.800 0.060 0.000 2.271 184 Q HA 0.320 4.662 4.340 0.003 0.000 0.258 184 Q C -1.038 174.948 176.000 -0.023 0.000 0.936 184 Q CA -0.277 55.579 55.803 0.088 0.000 0.909 184 Q CB 1.421 30.219 28.738 0.100 0.000 1.253 184 Q HN 0.681 nan 8.270 nan 0.000 0.440 185 Y N 2.069 122.400 120.300 0.053 0.000 2.334 185 Y HA 0.424 4.976 4.550 0.003 0.000 0.336 185 Y C 0.275 176.237 175.900 0.104 0.000 0.960 185 Y CA -0.482 57.665 58.100 0.078 0.000 1.164 185 Y CB 1.155 39.623 38.460 0.014 0.000 1.155 185 Y HN 0.423 nan 8.280 nan 0.000 0.478 186 I N 4.981 125.695 120.570 0.239 0.000 2.312 186 I HA 0.342 4.514 4.170 0.003 0.000 0.290 186 I C -0.075 176.215 176.117 0.288 0.000 1.008 186 I CA -0.648 60.788 61.300 0.227 0.000 1.226 186 I CB 0.854 38.943 38.000 0.148 0.000 1.371 186 I HN 0.477 nan 8.210 nan 0.000 0.468 187 R N 6.027 126.706 120.500 0.298 0.000 2.316 187 R HA 0.478 4.820 4.340 0.003 0.000 0.314 187 R C -1.043 175.465 176.300 0.347 0.000 1.069 187 R CA 0.034 56.330 56.100 0.327 0.000 0.959 187 R CB 0.645 31.129 30.300 0.307 0.000 0.987 187 R HN 0.457 nan 8.270 nan 0.000 0.446 188 F N 0.736 120.722 119.950 0.059 0.000 2.703 188 F HA 0.356 4.885 4.527 0.003 0.000 0.308 188 F C -1.419 174.300 175.800 -0.136 0.000 1.126 188 F CA -0.570 57.177 58.000 -0.422 0.000 0.959 188 F CB 2.094 40.897 39.000 -0.329 0.000 1.297 188 F HN 0.367 nan 8.300 nan 0.000 0.441 189 S N 4.550 119.325 115.700 -1.541 0.000 2.571 189 S HA 0.591 5.062 4.470 0.003 0.000 0.284 189 S C -2.641 171.309 174.600 -1.084 0.000 1.128 189 S CA -1.345 56.489 58.200 -0.610 0.000 0.970 189 S CB 2.244 65.579 63.200 0.225 0.000 1.039 189 S HN 0.504 nan 8.310 nan 0.000 0.485 190 P HA 0.273 nan 4.420 nan 0.000 0.261 190 P C -0.137 177.038 177.300 -0.208 0.000 1.268 190 P CA 0.131 63.028 63.100 -0.338 0.000 0.833 190 P CB 0.203 31.781 31.700 -0.204 0.000 1.231 191 D N -0.537 119.766 120.400 -0.161 0.000 2.349 191 D HA 0.160 4.802 4.640 0.003 0.000 0.214 191 D C 0.120 175.978 176.300 -0.736 0.000 1.063 191 D CA 0.547 54.327 54.000 -0.367 0.000 0.847 191 D CB 0.136 40.731 40.800 -0.341 0.000 0.933 191 D HN 0.220 nan 8.370 nan 0.000 0.513 192 F N -0.816 119.058 119.950 -0.126 0.000 2.626 192 F HA 0.425 4.953 4.527 0.003 0.000 0.311 192 F C 0.326 176.068 175.800 -0.096 0.000 1.088 192 F CA -0.838 57.078 58.000 -0.140 0.000 0.949 192 F CB 2.388 41.238 39.000 -0.251 0.000 1.322 192 F HN -0.445 nan 8.300 nan 0.000 0.461 193 T N 0.443 115.049 114.554 0.086 0.000 2.762 193 T HA 0.676 5.028 4.350 0.003 0.000 0.301 193 T C -1.826 172.822 174.700 -0.088 0.000 1.299 193 T CA -0.614 61.514 62.100 0.047 0.000 1.005 193 T CB 0.818 69.895 68.868 0.348 0.000 1.377 193 T HN 0.280 nan 8.240 nan 0.000 0.504 194 F N 0.565 120.734 119.950 0.366 0.000 2.458 194 F HA 0.675 5.204 4.527 0.003 0.000 0.330 194 F C 1.131 177.191 175.800 0.434 0.000 1.082 194 F CA -0.651 57.552 58.000 0.338 0.000 0.995 194 F CB 1.557 40.719 39.000 0.269 0.000 1.170 194 F HN 0.647 nan 8.300 nan 0.000 0.478 195 G N 1.704 110.835 108.800 0.551 0.000 2.356 195 G HA2 0.577 4.539 3.960 0.003 0.000 0.322 195 G HA3 0.577 4.539 3.960 0.003 0.000 0.322 195 G C -1.441 173.718 174.900 0.433 0.000 1.125 195 G CA -0.439 44.957 45.100 0.493 0.000 0.885 195 G HN 0.590 nan 8.290 nan 0.000 0.467 196 F N -0.274 119.827 119.950 0.253 0.000 2.664 196 F HA 0.809 5.338 4.527 0.003 0.000 0.329 196 F C -0.411 175.508 175.800 0.200 0.000 1.090 196 F CA -1.508 56.611 58.000 0.197 0.000 0.978 196 F CB 1.522 40.617 39.000 0.159 0.000 1.378 196 F HN 0.233 nan 8.300 nan 0.000 0.495 197 E N 1.143 121.512 120.200 0.282 0.000 2.195 197 E HA 0.125 4.476 4.350 0.003 0.000 0.271 197 E C 0.543 177.275 176.600 0.221 0.000 0.923 197 E CA -0.329 56.170 56.400 0.164 0.000 0.790 197 E CB 1.808 31.597 29.700 0.149 0.000 1.155 197 E HN 0.824 nan 8.360 nan 0.000 0.402 198 E N 0.905 121.186 120.200 0.135 0.000 2.204 198 E HA -0.053 4.298 4.350 0.003 0.000 0.194 198 E C -0.018 176.633 176.600 0.085 0.000 0.989 198 E CA 0.550 56.984 56.400 0.056 0.000 0.824 198 E CB 0.105 29.808 29.700 0.005 0.000 0.756 198 E HN 0.025 nan 8.360 nan 0.000 0.477 199 S N 1.282 117.041 115.700 0.100 0.000 2.475 199 S HA 0.199 4.670 4.470 0.003 0.000 0.281 199 S C 0.803 175.456 174.600 0.089 0.000 1.198 199 S CA -0.599 57.651 58.200 0.082 0.000 1.063 199 S CB 1.434 64.678 63.200 0.074 0.000 0.972 199 S HN 0.193 nan 8.310 nan 0.000 0.486 200 L N 4.501 125.768 121.223 0.073 0.000 2.042 200 L HA -0.104 4.238 4.340 0.003 0.000 0.210 200 L C 2.023 178.937 176.870 0.073 0.000 1.076 200 L CA 1.962 56.843 54.840 0.069 0.000 0.749 200 L CB -0.479 41.608 42.059 0.047 0.000 0.893 200 L HN 0.753 nan 8.230 nan 0.000 0.432 201 E N -1.273 118.968 120.200 0.069 0.000 2.204 201 E HA -0.176 4.175 4.350 0.003 0.000 0.195 201 E C 2.091 178.737 176.600 0.078 0.000 0.990 201 E CA 1.301 57.747 56.400 0.077 0.000 0.821 201 E CB -0.033 29.708 29.700 0.067 0.000 0.750 201 E HN 0.448 nan 8.360 nan 0.000 0.477 202 V N 0.800 120.758 119.914 0.074 0.000 2.500 202 V HA -0.159 3.963 4.120 0.003 0.000 0.243 202 V C 1.867 178.010 176.094 0.082 0.000 1.039 202 V CA 1.655 63.993 62.300 0.064 0.000 1.053 202 V CB -0.265 31.597 31.823 0.066 0.000 0.695 202 V HN 0.153 nan 8.190 nan 0.000 0.463 203 D N 0.820 121.287 120.400 0.112 0.000 2.178 203 D HA -0.160 4.482 4.640 0.003 0.000 0.201 203 D C 2.003 178.387 176.300 0.139 0.000 0.980 203 D CA 1.775 55.859 54.000 0.141 0.000 0.842 203 D CB 0.004 40.902 40.800 0.163 0.000 0.948 203 D HN 0.563 nan 8.370 nan 0.000 0.472 204 T N -2.666 111.968 114.554 0.133 0.000 3.188 204 T HA 0.058 4.409 4.350 0.003 0.000 0.250 204 T C 0.520 175.410 174.700 0.316 0.000 1.077 204 T CA -0.574 61.643 62.100 0.195 0.000 0.967 204 T CB -0.154 68.789 68.868 0.125 0.000 1.006 204 T HN -0.064 nan 8.240 nan 0.000 0.552 205 N N 2.099 120.870 118.700 0.118 0.000 2.392 205 N HA 0.272 5.014 4.740 0.003 0.000 0.283 205 N C -2.164 173.059 175.510 -0.478 0.000 1.003 205 N CA -2.157 50.756 53.050 -0.228 0.000 0.892 205 N CB 2.729 41.119 38.487 -0.163 0.000 1.193 205 N HN -0.035 nan 8.380 nan 0.000 0.487 206 P HA 0.008 nan 4.420 nan 0.000 0.237 206 P C 0.857 177.842 177.300 -0.525 0.000 1.178 206 P CA 0.691 63.042 63.100 -1.250 0.000 0.766 206 P CB 0.543 31.067 31.700 -1.960 0.000 0.876 207 L N -1.790 119.169 121.223 -0.441 0.000 2.664 207 L HA 0.273 4.615 4.340 0.003 0.000 0.233 207 L C 1.024 177.827 176.870 -0.112 0.000 1.113 207 L CA 0.042 54.757 54.840 -0.210 0.000 0.896 207 L CB 0.037 41.982 42.059 -0.190 0.000 1.163 207 L HN -0.118 nan 8.230 nan 0.000 0.497 208 L N -0.322 120.835 121.223 -0.110 0.000 2.354 208 L HA 0.809 5.151 4.340 0.003 0.000 0.269 208 L C 0.066 176.938 176.870 0.002 0.000 1.005 208 L CA -0.756 54.060 54.840 -0.039 0.000 0.819 208 L CB 1.901 43.942 42.059 -0.030 0.000 1.311 208 L HN 0.069 nan 8.230 nan 0.000 0.423 209 G N 0.966 109.776 108.800 0.016 0.000 2.785 209 G HA2 0.095 4.057 3.960 0.003 0.000 0.686 209 G HA3 0.095 4.057 3.960 0.003 0.000 0.686 209 G C -0.051 174.868 174.900 0.031 0.000 1.155 209 G CA -0.165 44.956 45.100 0.034 0.000 0.760 209 G HN 0.984 nan 8.290 nan 0.000 0.624 210 A N 0.787 123.617 122.820 0.016 0.000 2.343 210 A HA 0.733 5.055 4.320 0.003 0.000 0.223 210 A C 1.971 179.555 177.584 0.001 0.000 1.214 210 A CA 1.466 53.498 52.037 -0.008 0.000 0.900 210 A CB -0.072 18.914 19.000 -0.023 0.000 0.942 210 A HN 2.994 nan 8.150 nan 0.000 0.507 211 G N 0.515 109.338 108.800 0.038 0.000 2.842 211 G HA2 -0.191 3.770 3.960 0.003 0.000 0.242 211 G HA3 -0.191 3.770 3.960 0.003 0.000 0.242 211 G C 0.467 175.383 174.900 0.027 0.000 1.135 211 G CA 0.466 45.612 45.100 0.077 0.000 1.048 211 G HN 0.491 nan 8.290 nan 0.000 0.530 212 K N -0.854 119.490 120.400 -0.095 0.000 2.097 212 K HA 0.114 4.436 4.320 0.003 0.000 0.206 212 K C 0.524 176.751 176.600 -0.622 0.000 1.049 212 K CA 0.808 56.916 56.287 -0.299 0.000 0.933 212 K CB -0.012 32.327 32.500 -0.268 0.000 0.717 212 K HN 0.348 nan 8.250 nan 0.000 0.442 213 F N 0.188 119.815 119.950 -0.538 0.000 2.425 213 F HA 0.438 4.966 4.527 0.003 0.000 0.331 213 F C 0.068 175.461 175.800 -0.679 0.000 1.085 213 F CA -1.087 56.470 58.000 -0.739 0.000 1.028 213 F CB 1.663 40.041 39.000 -1.038 0.000 1.177 213 F HN -0.068 nan 8.300 nan 0.000 0.487 214 A N 1.714 124.322 122.820 -0.353 0.000 2.305 214 A HA 0.591 4.913 4.320 0.003 0.000 0.322 214 A C -0.246 177.577 177.584 0.398 0.000 1.187 214 A CA -0.555 51.402 52.037 -0.133 0.000 0.825 214 A CB 0.303 18.845 19.000 -0.763 0.000 1.164 214 A HN 0.696 nan 8.150 nan 0.000 0.498 215 T N 2.019 116.934 114.554 0.603 0.000 2.916 215 T HA 0.101 4.453 4.350 0.003 0.000 0.303 215 T C 0.087 175.109 174.700 0.537 0.000 1.025 215 T CA 0.283 62.736 62.100 0.588 0.000 1.142 215 T CB 0.285 69.471 68.868 0.530 0.000 0.947 215 T HN 0.661 nan 8.240 nan 0.000 0.544 216 D N 3.647 124.327 120.400 0.467 0.000 2.371 216 D HA 0.112 4.753 4.640 0.003 0.000 0.256 216 D C -1.534 174.952 176.300 0.309 0.000 1.193 216 D CA -2.195 52.072 54.000 0.444 0.000 0.881 216 D CB 1.514 42.482 40.800 0.280 0.000 1.143 216 D HN 0.134 nan 8.370 nan 0.000 0.473 217 P HA -0.124 nan 4.420 nan 0.000 0.220 217 P C 0.860 178.230 177.300 0.118 0.000 1.144 217 P CA 1.186 64.432 63.100 0.243 0.000 0.800 217 P CB 0.225 31.997 31.700 0.119 0.000 0.772 218 A N -0.824 121.967 122.820 -0.048 0.000 1.969 218 A HA -0.130 4.191 4.320 0.003 0.000 0.218 218 A C 2.259 179.740 177.584 -0.171 0.000 1.169 218 A CA 1.523 53.404 52.037 -0.259 0.000 0.635 218 A CB -1.532 17.085 19.000 -0.639 0.000 0.810 218 A HN 0.053 nan 8.150 nan 0.000 0.445 219 V N -0.433 119.476 119.914 -0.007 0.000 2.379 219 V HA -0.189 3.932 4.120 0.003 0.000 0.245 219 V C 2.721 178.874 176.094 0.099 0.000 1.044 219 V CA 2.374 64.753 62.300 0.132 0.000 1.036 219 V CB -1.174 30.781 31.823 0.219 0.000 0.664 219 V HN 0.587 nan 8.190 nan 0.000 0.453 220 T N 0.681 115.344 114.554 0.181 0.000 2.720 220 T HA -0.197 4.155 4.350 0.003 0.000 0.268 220 T C 1.888 176.660 174.700 0.120 0.000 1.037 220 T CA 1.888 64.156 62.100 0.281 0.000 1.144 220 T CB -0.335 68.869 68.868 0.560 0.000 0.864 220 T HN 0.294 nan 8.240 nan 0.000 0.444 221 L N 1.398 122.517 121.223 -0.173 0.000 2.056 221 L HA 0.183 4.525 4.340 0.003 0.000 0.207 221 L C 2.597 179.191 176.870 -0.461 0.000 1.078 221 L CA 1.739 56.190 54.840 -0.649 0.000 0.749 221 L CB -1.090 40.332 42.059 -1.061 0.000 0.901 221 L HN 0.211 nan 8.230 nan 0.000 0.433 222 A N -1.232 121.326 122.820 -0.437 0.000 1.940 222 A HA -0.324 3.998 4.320 0.003 0.000 0.219 222 A C 2.273 179.631 177.584 -0.376 0.000 1.176 222 A CA 1.874 53.534 52.037 -0.629 0.000 0.631 222 A CB -1.125 17.217 19.000 -1.096 0.000 0.814 222 A HN 0.756 nan 8.150 nan 0.000 0.446 223 H N -0.367 118.558 119.070 -0.242 0.000 2.319 223 H HA -0.129 4.429 4.556 0.003 0.000 0.299 223 H C 1.946 177.198 175.328 -0.128 0.000 1.092 223 H CA 1.973 57.943 56.048 -0.130 0.000 1.302 223 H CB 0.098 29.886 29.762 0.043 0.000 1.373 223 H HN 0.381 nan 8.280 nan 0.000 0.497 224 E N 0.520 120.803 120.200 0.137 0.000 2.106 224 E HA -0.117 4.235 4.350 0.003 0.000 0.192 224 E C 2.546 179.129 176.600 -0.028 0.000 0.984 224 E CA 0.743 57.238 56.400 0.158 0.000 0.806 224 E CB -0.225 29.557 29.700 0.136 0.000 0.750 224 E HN 0.567 nan 8.360 nan 0.000 0.458 225 L N 0.334 121.447 121.223 -0.184 0.000 2.131 225 L HA -0.126 4.216 4.340 0.003 0.000 0.210 225 L C 2.415 179.158 176.870 -0.211 0.000 1.092 225 L CA 0.672 55.389 54.840 -0.204 0.000 0.759 225 L CB -0.320 41.544 42.059 -0.325 0.000 0.903 225 L HN 0.088 nan 8.230 nan 0.000 0.435 226 I N -1.298 119.092 120.570 -0.301 0.000 2.252 226 I HA -0.276 3.896 4.170 0.003 0.000 0.245 226 I C 2.619 178.359 176.117 -0.629 0.000 1.102 226 I CA 0.896 61.946 61.300 -0.417 0.000 1.385 226 I CB -0.415 37.328 38.000 -0.429 0.000 1.064 226 I HN 0.284 nan 8.210 nan 0.000 0.414 227 H N 0.666 119.498 119.070 -0.397 0.000 2.353 227 H HA -0.081 4.477 4.556 0.003 0.000 0.300 227 H C 2.366 177.618 175.328 -0.127 0.000 1.090 227 H CA 1.605 57.500 56.048 -0.255 0.000 1.327 227 H CB -0.361 29.364 29.762 -0.062 0.000 1.383 227 H HN 0.348 nan 8.280 nan 0.000 0.508 228 A N 0.763 123.616 122.820 0.055 0.000 1.940 228 A HA -0.141 4.181 4.320 0.003 0.000 0.219 228 A C 2.845 180.489 177.584 0.100 0.000 1.176 228 A CA 1.759 53.844 52.037 0.081 0.000 0.631 228 A CB -1.166 17.868 19.000 0.056 0.000 0.814 228 A HN 0.484 nan 8.150 nan 0.000 0.446 229 G N -1.081 107.738 108.800 0.031 0.000 2.418 229 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 229 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 229 G C 1.360 176.440 174.900 0.299 0.000 1.158 229 G CA 1.164 46.361 45.100 0.162 0.000 0.771 229 G HN 0.801 nan 8.290 nan 0.000 0.545 230 H N 0.152 119.317 119.070 0.158 0.000 2.321 230 H HA 0.008 4.565 4.556 0.003 0.000 0.300 230 H C 2.978 178.412 175.328 0.178 0.000 1.087 230 H CA 1.020 57.139 56.048 0.118 0.000 1.319 230 H CB 0.093 29.887 29.762 0.054 0.000 1.379 230 H HN 0.244 nan 8.280 nan 0.000 0.501 231 R N 0.453 121.131 120.500 0.297 0.000 2.115 231 R HA -0.042 4.300 4.340 0.003 0.000 0.226 231 R C 2.216 178.657 176.300 0.234 0.000 1.100 231 R CA 0.707 56.950 56.100 0.239 0.000 0.980 231 R CB -0.072 30.343 30.300 0.192 0.000 0.875 231 R HN 0.277 nan 8.270 nan 0.000 0.445 232 L N -0.760 120.600 121.223 0.228 0.000 2.217 232 L HA -0.123 4.219 4.340 0.003 0.000 0.211 232 L C 1.141 178.031 176.870 0.033 0.000 1.107 232 L CA 1.076 55.994 54.840 0.129 0.000 0.783 232 L CB 0.000 42.109 42.059 0.083 0.000 0.919 232 L HN 0.206 nan 8.230 nan 0.000 0.442 233 Y N -0.557 119.877 120.300 0.224 0.000 2.485 233 Y HA 0.242 4.794 4.550 0.003 0.000 0.260 233 Y C 1.640 177.769 175.900 0.382 0.000 1.173 233 Y CA 0.193 58.471 58.100 0.297 0.000 1.252 233 Y CB 0.305 38.951 38.460 0.309 0.000 1.123 233 Y HN 0.179 nan 8.280 nan 0.000 0.524 234 G N 2.084 111.114 108.800 0.383 0.000 2.283 234 G HA2 -0.314 3.648 3.960 0.003 0.000 0.280 234 G HA3 -0.314 3.648 3.960 0.003 0.000 0.280 234 G C 0.547 175.598 174.900 0.252 0.000 1.029 234 G CA 0.890 46.193 45.100 0.337 0.000 0.840 234 G HN 0.687 nan 8.290 nan 0.000 0.505 235 I N -3.140 117.473 120.570 0.071 0.000 3.762 235 I HA 0.753 4.924 4.170 0.003 0.000 0.333 235 I C 0.977 176.838 176.117 -0.426 0.000 1.566 235 I CA -0.282 60.690 61.300 -0.547 0.000 1.129 235 I CB 0.403 38.141 38.000 -0.437 0.000 1.218 235 I HN 0.304 nan 8.210 nan 0.000 0.456 236 A N 1.846 124.643 122.820 -0.040 0.000 2.445 236 A HA 0.555 4.877 4.320 0.003 0.000 0.242 236 A C 0.077 177.701 177.584 0.067 0.000 1.075 236 A CA -0.148 51.915 52.037 0.043 0.000 0.777 236 A CB 0.208 19.296 19.000 0.148 0.000 1.013 236 A HN 0.485 nan 8.150 nan 0.000 0.493 237 I N 2.406 122.972 120.570 -0.006 0.000 2.395 237 I HA 0.039 4.211 4.170 0.003 0.000 0.289 237 I C 0.807 176.927 176.117 0.005 0.000 1.023 237 I CA -0.514 60.739 61.300 -0.078 0.000 1.350 237 I CB 0.590 38.438 38.000 -0.253 0.000 1.409 237 I HN 0.693 nan 8.210 nan 0.000 0.507 238 N N 9.248 127.961 118.700 0.022 0.000 2.359 238 N HA -0.034 4.708 4.740 0.003 0.000 0.261 238 N C -1.430 174.098 175.510 0.030 0.000 1.267 238 N CA -0.930 52.149 53.050 0.049 0.000 0.864 238 N CB 1.045 39.563 38.487 0.052 0.000 1.063 238 N HN 0.373 nan 8.380 nan 0.000 0.474 239 P HA -0.162 nan 4.420 nan 0.000 0.223 239 P C 0.509 177.804 177.300 -0.008 0.000 1.144 239 P CA 1.237 64.346 63.100 0.014 0.000 0.783 239 P CB -0.133 31.581 31.700 0.023 0.000 0.771 240 N N -0.850 117.851 118.700 0.002 0.000 2.494 240 N HA -0.046 4.696 4.740 0.003 0.000 0.182 240 N C 0.526 176.011 175.510 -0.041 0.000 1.076 240 N CA -0.203 52.841 53.050 -0.010 0.000 0.908 240 N CB -0.160 38.334 38.487 0.012 0.000 0.967 240 N HN -0.124 nan 8.380 nan 0.000 0.449 241 R N 2.234 122.709 120.500 -0.042 0.000 2.248 241 R HA 0.188 4.530 4.340 0.003 0.000 0.337 241 R C -0.160 175.800 176.300 -0.568 0.000 1.106 241 R CA -0.243 55.793 56.100 -0.107 0.000 0.959 241 R CB 0.657 31.103 30.300 0.243 0.000 1.075 241 R HN 0.172 nan 8.270 nan 0.000 0.480 242 V N -0.155 119.373 119.914 -0.644 0.000 3.074 242 V HA 0.628 4.750 4.120 0.003 0.000 0.314 242 V C -0.655 175.079 176.094 -0.600 0.000 1.117 242 V CA -1.325 60.591 62.300 -0.641 0.000 1.014 242 V CB 2.273 33.954 31.823 -0.236 0.000 1.057 242 V HN 0.417 nan 8.190 nan 0.000 0.438 243 F N 3.385 123.101 119.950 -0.390 0.000 2.388 243 F HA 0.574 5.103 4.527 0.003 0.000 0.358 243 F C 0.620 176.385 175.800 -0.060 0.000 1.122 243 F CA -1.536 56.430 58.000 -0.057 0.000 1.056 243 F CB 1.274 40.353 39.000 0.132 0.000 1.155 243 F HN 0.733 nan 8.300 nan 0.000 0.461 244 K N 6.243 126.375 120.400 -0.446 0.000 2.167 244 K HA 0.316 4.638 4.320 0.003 0.000 0.275 244 K C -0.664 175.347 176.600 -0.981 0.000 1.103 244 K CA -0.474 55.518 56.287 -0.491 0.000 0.963 244 K CB 0.004 32.361 32.500 -0.237 0.000 1.243 244 K HN 0.436 nan 8.250 nan 0.000 0.407 245 V N 4.038 123.341 119.914 -1.017 0.000 2.555 245 V HA -0.181 3.940 4.120 0.003 0.000 0.299 245 V C 0.474 176.257 176.094 -0.518 0.000 1.012 245 V CA 0.468 62.176 62.300 -0.986 0.000 1.180 245 V CB -1.067 30.500 31.823 -0.427 0.000 0.887 245 V HN 0.966 nan 8.190 nan 0.000 0.476 246 N N 1.804 120.247 118.700 -0.429 0.000 2.299 246 N HA 0.057 4.798 4.740 0.003 0.000 0.246 246 N C 0.546 176.033 175.510 -0.037 0.000 1.254 246 N CA 0.158 53.117 53.050 -0.151 0.000 0.879 246 N CB 0.602 39.039 38.487 -0.084 0.000 1.214 246 N HN 0.634 nan 8.380 nan 0.000 0.510 247 T N -4.305 110.215 114.554 -0.056 0.000 3.091 247 T HA 0.255 4.607 4.350 0.003 0.000 0.277 247 T C 0.030 174.725 174.700 -0.008 0.000 0.996 247 T CA -0.506 61.605 62.100 0.018 0.000 0.897 247 T CB -0.103 68.816 68.868 0.085 0.000 1.109 247 T HN 0.152 nan 8.240 nan 0.000 0.534 248 N N 0.574 119.257 118.700 -0.028 0.000 2.571 248 N HA 0.466 5.207 4.740 0.003 0.000 0.286 248 N C 0.948 176.513 175.510 0.091 0.000 1.138 248 N CA 0.151 53.234 53.050 0.055 0.000 0.859 248 N CB 1.868 40.367 38.487 0.020 0.000 1.414 248 N HN 0.111 nan 8.380 nan 0.000 0.529 249 A N 3.195 126.009 122.820 -0.010 0.000 1.997 249 A HA -0.195 4.127 4.320 0.003 0.000 0.221 249 A C 1.044 178.531 177.584 -0.161 0.000 1.172 249 A CA 1.473 53.419 52.037 -0.151 0.000 0.645 249 A CB -0.593 18.214 19.000 -0.321 0.000 0.813 249 A HN 0.735 nan 8.150 nan 0.000 0.454 250 Y N -2.587 117.812 120.300 0.164 0.000 2.263 250 Y HA -0.105 4.447 4.550 0.003 0.000 0.292 250 Y C 2.227 178.262 175.900 0.225 0.000 1.130 250 Y CA 1.287 59.485 58.100 0.163 0.000 1.179 250 Y CB -0.604 37.945 38.460 0.148 0.000 0.998 250 Y HN 0.380 nan 8.280 nan 0.000 0.532 251 Y N 0.510 120.955 120.300 0.242 0.000 2.220 251 Y HA -0.171 4.381 4.550 0.003 0.000 0.291 251 Y C 2.209 178.120 175.900 0.018 0.000 1.129 251 Y CA 1.376 59.541 58.100 0.109 0.000 1.161 251 Y CB -0.482 37.970 38.460 -0.014 0.000 0.997 251 Y HN 0.183 nan 8.280 nan 0.000 0.522 252 E N 0.082 120.369 120.200 0.145 0.000 2.038 252 E HA -0.265 4.086 4.350 0.003 0.000 0.195 252 E C 2.106 178.713 176.600 0.012 0.000 1.000 252 E CA 1.904 58.320 56.400 0.028 0.000 0.803 252 E CB -0.484 29.207 29.700 -0.014 0.000 0.750 252 E HN 0.601 nan 8.360 nan 0.000 0.448 253 M N -0.208 119.397 119.600 0.009 0.000 2.435 253 M HA -0.020 4.461 4.480 0.003 0.000 0.262 253 M C 1.961 178.269 176.300 0.014 0.000 1.065 253 M CA 1.443 56.741 55.300 -0.002 0.000 1.076 253 M CB 0.052 32.642 32.600 -0.018 0.000 1.403 253 M HN -0.117 nan 8.290 nan 0.000 0.454 254 S N -0.054 115.663 115.700 0.029 0.000 2.559 254 S HA 0.394 4.866 4.470 0.003 0.000 0.226 254 S C 1.248 175.850 174.600 0.003 0.000 1.000 254 S CA 0.370 58.581 58.200 0.018 0.000 0.948 254 S CB -0.272 62.942 63.200 0.022 0.000 0.870 254 S HN 0.851 nan 8.310 nan 0.000 0.497 255 G N 1.957 110.758 108.800 0.001 0.000 2.258 255 G HA2 -0.239 3.723 3.960 0.003 0.000 0.274 255 G HA3 -0.239 3.723 3.960 0.003 0.000 0.274 255 G C -0.015 174.875 174.900 -0.017 0.000 1.021 255 G CA 0.532 45.622 45.100 -0.015 0.000 0.798 255 G HN 0.542 nan 8.290 nan 0.000 0.507 256 L N -0.271 120.953 121.223 0.001 0.000 2.456 256 L HA 0.380 4.722 4.340 0.003 0.000 0.272 256 L C 0.780 177.666 176.870 0.027 0.000 1.189 256 L CA 0.311 55.154 54.840 0.005 0.000 0.846 256 L CB 0.513 42.534 42.059 -0.063 0.000 1.111 256 L HN 0.304 nan 8.230 nan 0.000 0.475 257 E N 2.061 122.269 120.200 0.014 0.000 2.256 257 E HA 0.572 4.923 4.350 0.003 0.000 0.267 257 E C -1.367 175.264 176.600 0.052 0.000 0.892 257 E CA -0.794 55.595 56.400 -0.019 0.000 0.775 257 E CB 2.977 32.643 29.700 -0.056 0.000 1.207 257 E HN 0.199 nan 8.360 nan 0.000 0.420 258 V N 2.059 122.018 119.914 0.074 0.000 2.540 258 V HA 0.199 4.321 4.120 0.003 0.000 0.302 258 V C 0.087 176.228 176.094 0.078 0.000 1.035 258 V CA -0.817 61.575 62.300 0.154 0.000 0.873 258 V CB 1.735 33.720 31.823 0.269 0.000 0.992 258 V HN 0.838 nan 8.190 nan 0.000 0.428 259 S N 3.962 119.690 115.700 0.046 0.000 2.568 259 S HA 0.223 4.695 4.470 0.003 0.000 0.282 259 S C 0.834 175.480 174.600 0.077 0.000 1.338 259 S CA -0.065 58.119 58.200 -0.026 0.000 1.045 259 S CB 0.259 63.468 63.200 0.015 0.000 0.873 259 S HN 0.413 nan 8.310 nan 0.000 0.516 260 F N 1.242 121.248 119.950 0.093 0.000 2.216 260 F HA 0.039 4.568 4.527 0.003 0.000 0.300 260 F C 2.481 178.288 175.800 0.013 0.000 1.085 260 F CA 1.295 59.338 58.000 0.072 0.000 1.326 260 F CB -1.282 37.771 39.000 0.088 0.000 1.027 260 F HN 0.748 nan 8.300 nan 0.000 0.497 261 E N 0.632 120.941 120.200 0.182 0.000 2.118 261 E HA -0.199 4.153 4.350 0.003 0.000 0.195 261 E C 1.964 178.667 176.600 0.172 0.000 0.992 261 E CA 1.611 58.093 56.400 0.138 0.000 0.804 261 E CB -0.192 29.588 29.700 0.134 0.000 0.741 261 E HN 0.236 nan 8.360 nan 0.000 0.458 262 E N 0.054 120.317 120.200 0.104 0.000 2.072 262 E HA -0.081 4.270 4.350 0.003 0.000 0.190 262 E C 2.318 178.820 176.600 -0.163 0.000 0.982 262 E CA 0.778 57.131 56.400 -0.080 0.000 0.803 262 E CB -0.257 29.226 29.700 -0.362 0.000 0.755 262 E HN 0.380 nan 8.360 nan 0.000 0.453 263 L N 0.589 121.804 121.223 -0.014 0.000 2.046 263 L HA -0.139 4.203 4.340 0.003 0.000 0.208 263 L C 2.825 179.757 176.870 0.103 0.000 1.077 263 L CA 1.212 56.108 54.840 0.092 0.000 0.747 263 L CB -0.441 41.743 42.059 0.210 0.000 0.896 263 L HN 0.071 nan 8.230 nan 0.000 0.432 264 R N -0.035 120.504 120.500 0.066 0.000 2.073 264 R HA -0.155 4.187 4.340 0.003 0.000 0.234 264 R C 2.170 178.478 176.300 0.013 0.000 1.134 264 R CA 2.047 58.152 56.100 0.009 0.000 0.952 264 R CB -0.376 29.892 30.300 -0.053 0.000 0.850 264 R HN 0.187 nan 8.270 nan 0.000 0.433 265 T N 0.606 115.163 114.554 0.005 0.000 2.788 265 T HA -0.149 4.203 4.350 0.003 0.000 0.268 265 T C 1.281 175.927 174.700 -0.091 0.000 1.044 265 T CA 1.488 63.506 62.100 -0.137 0.000 1.139 265 T CB -0.333 68.212 68.868 -0.539 0.000 0.867 265 T HN 0.283 nan 8.240 nan 0.000 0.454 266 F N 1.494 121.409 119.950 -0.060 0.000 2.146 266 F HA 0.236 4.764 4.527 0.003 0.000 0.298 266 F C 1.622 177.448 175.800 0.044 0.000 1.096 266 F CA 1.196 59.236 58.000 0.066 0.000 1.275 266 F CB -0.596 38.482 39.000 0.130 0.000 1.008 266 F HN 0.386 nan 8.300 nan 0.000 0.480 267 G N -0.311 108.546 108.800 0.093 0.000 2.512 267 G HA2 0.168 4.129 3.960 0.003 0.000 0.240 267 G HA3 0.168 4.129 3.960 0.003 0.000 0.240 267 G C 0.768 175.729 174.900 0.101 0.000 1.246 267 G CA 0.027 45.126 45.100 -0.003 0.000 0.919 267 G HN 1.501 nan 8.290 nan 0.000 0.577 268 G N -1.269 107.533 108.800 0.004 0.000 2.614 268 G HA2 -0.273 3.688 3.960 0.003 0.000 0.303 268 G HA3 -0.273 3.688 3.960 0.003 0.000 0.303 268 G C 1.019 175.952 174.900 0.055 0.000 1.270 268 G CA 1.655 46.795 45.100 0.068 0.000 0.988 268 G HN 2.189 nan 8.290 nan 0.000 0.551 269 H N 1.439 120.514 119.070 0.008 0.000 2.495 269 H HA -0.024 4.534 4.556 0.003 0.000 0.287 269 H C 2.361 177.504 175.328 -0.307 0.000 1.033 269 H CA 1.975 57.931 56.048 -0.154 0.000 1.307 269 H CB -0.150 29.525 29.762 -0.144 0.000 1.401 269 H HN 0.487 nan 8.280 nan 0.000 0.555 270 D N 0.616 121.060 120.400 0.073 0.000 2.149 270 D HA -0.108 4.534 4.640 0.003 0.000 0.198 270 D C 2.209 178.492 176.300 -0.028 0.000 0.990 270 D CA 1.343 55.418 54.000 0.125 0.000 0.839 270 D CB -0.360 40.630 40.800 0.316 0.000 0.948 270 D HN 0.454 nan 8.370 nan 0.000 0.460 271 A N 0.517 123.304 122.820 -0.056 0.000 2.070 271 A HA -0.186 4.135 4.320 0.003 0.000 0.220 271 A C 1.880 179.322 177.584 -0.235 0.000 1.159 271 A CA 1.176 53.154 52.037 -0.099 0.000 0.656 271 A CB -0.345 18.604 19.000 -0.085 0.000 0.800 271 A HN 0.162 nan 8.150 nan 0.000 0.453 272 K N -1.207 118.924 120.400 -0.449 0.000 2.439 272 K HA -0.006 4.316 4.320 0.003 0.000 0.197 272 K C 0.706 177.006 176.600 -0.500 0.000 1.041 272 K CA 0.648 56.615 56.287 -0.534 0.000 0.970 272 K CB -0.205 31.817 32.500 -0.797 0.000 0.773 272 K HN 0.497 nan 8.250 nan 0.000 0.479 273 F N 1.031 120.765 119.950 -0.360 0.000 2.699 273 F HA 0.049 4.578 4.527 0.003 0.000 0.298 273 F C 0.868 176.433 175.800 -0.391 0.000 1.154 273 F CA 0.271 57.959 58.000 -0.520 0.000 1.457 273 F CB -0.186 38.210 39.000 -1.007 0.000 1.106 273 F HN -0.124 nan 8.300 nan 0.000 0.585 274 I N 1.628 122.075 120.570 -0.205 0.000 2.291 274 I HA 0.109 4.281 4.170 0.003 0.000 0.290 274 I C -0.222 175.743 176.117 -0.254 0.000 1.050 274 I CA -1.045 60.022 61.300 -0.388 0.000 1.245 274 I CB 0.103 37.841 38.000 -0.436 0.000 1.405 274 I HN 0.014 nan 8.210 nan 0.000 0.478 275 D N 3.781 124.065 120.400 -0.195 0.000 2.400 275 D HA 0.006 4.647 4.640 0.003 0.000 0.238 275 D C 0.990 177.207 176.300 -0.138 0.000 1.157 275 D CA -0.302 53.623 54.000 -0.125 0.000 0.889 275 D CB 0.790 41.553 40.800 -0.063 0.000 1.199 275 D HN 0.358 nan 8.370 nan 0.000 0.436 276 S N 0.347 115.984 115.700 -0.105 0.000 2.370 276 S HA -0.166 4.306 4.470 0.003 0.000 0.226 276 S C 1.874 176.409 174.600 -0.109 0.000 1.033 276 S CA 0.840 58.983 58.200 -0.095 0.000 1.011 276 S CB -0.477 62.679 63.200 -0.075 0.000 0.852 276 S HN 0.485 nan 8.310 nan 0.000 0.457 277 L N 1.064 122.221 121.223 -0.108 0.000 2.013 277 L HA -0.229 4.113 4.340 0.003 0.000 0.212 277 L C 2.777 179.528 176.870 -0.200 0.000 1.073 277 L CA 1.516 56.282 54.840 -0.123 0.000 0.753 277 L CB -0.530 41.473 42.059 -0.093 0.000 0.890 277 L HN 0.362 nan 8.230 nan 0.000 0.432 278 Q N -0.778 118.867 119.800 -0.259 0.000 2.172 278 Q HA -0.215 4.127 4.340 0.003 0.000 0.200 278 Q C 2.097 177.737 176.000 -0.601 0.000 0.964 278 Q CA 1.083 56.584 55.803 -0.504 0.000 0.855 278 Q CB 0.067 28.532 28.738 -0.454 0.000 0.918 278 Q HN 0.318 nan 8.270 nan 0.000 0.444 279 E N 1.153 121.207 120.200 -0.242 0.000 2.077 279 E HA -0.186 4.166 4.350 0.003 0.000 0.193 279 E C 1.442 178.036 176.600 -0.010 0.000 0.989 279 E CA 1.375 57.772 56.400 -0.006 0.000 0.800 279 E CB -0.054 29.648 29.700 0.003 0.000 0.746 279 E HN 0.254 nan 8.360 nan 0.000 0.452 280 N N 0.640 119.283 118.700 -0.096 0.000 2.188 280 N HA -0.169 4.573 4.740 0.003 0.000 0.184 280 N C 1.688 177.134 175.510 -0.107 0.000 1.018 280 N CA 1.267 54.269 53.050 -0.081 0.000 0.858 280 N CB -0.345 38.088 38.487 -0.090 0.000 0.989 280 N HN 0.438 nan 8.380 nan 0.000 0.426 281 E N 0.164 120.232 120.200 -0.220 0.000 2.038 281 E HA -0.169 4.183 4.350 0.003 0.000 0.195 281 E C 1.419 177.936 176.600 -0.138 0.000 1.000 281 E CA 1.073 57.326 56.400 -0.246 0.000 0.803 281 E CB -0.072 29.369 29.700 -0.432 0.000 0.750 281 E HN 0.153 nan 8.360 nan 0.000 0.448 282 F N 0.970 120.913 119.950 -0.012 0.000 2.102 282 F HA -0.097 4.432 4.527 0.003 0.000 0.298 282 F C 2.673 178.491 175.800 0.031 0.000 1.105 282 F CA 1.375 59.380 58.000 0.008 0.000 1.239 282 F CB -0.970 38.168 39.000 0.230 0.000 0.991 282 F HN 0.034 nan 8.300 nan 0.000 0.474 283 R N 0.397 121.008 120.500 0.185 0.000 2.083 283 R HA -0.203 4.139 4.340 0.003 0.000 0.237 283 R C 2.243 178.530 176.300 -0.022 0.000 1.137 283 R CA 1.579 57.612 56.100 -0.111 0.000 0.951 283 R CB -0.679 29.541 30.300 -0.133 0.000 0.851 283 R HN 0.317 nan 8.270 nan 0.000 0.434 284 L N 0.062 121.274 121.223 -0.019 0.000 2.056 284 L HA -0.161 4.181 4.340 0.003 0.000 0.207 284 L C 2.022 178.888 176.870 -0.008 0.000 1.078 284 L CA 1.693 56.518 54.840 -0.025 0.000 0.749 284 L CB -0.827 41.216 42.059 -0.027 0.000 0.901 284 L HN 0.220 nan 8.230 nan 0.000 0.433 285 Y N -0.762 119.446 120.300 -0.154 0.000 2.128 285 Y HA -0.333 4.218 4.550 0.003 0.000 0.284 285 Y C 2.176 177.939 175.900 -0.228 0.000 1.154 285 Y CA 2.210 60.171 58.100 -0.232 0.000 1.149 285 Y CB -0.510 37.733 38.460 -0.362 0.000 0.976 285 Y HN 0.302 nan 8.280 nan 0.000 0.505 286 Y N -1.980 118.384 120.300 0.107 0.000 2.373 286 Y HA -0.167 4.385 4.550 0.003 0.000 0.293 286 Y C 2.264 177.980 175.900 -0.305 0.000 1.129 286 Y CA 1.022 59.141 58.100 0.033 0.000 1.226 286 Y CB -1.308 37.310 38.460 0.264 0.000 1.000 286 Y HN 0.315 nan 8.280 nan 0.000 0.549 287 Y N 1.314 121.220 120.300 -0.656 0.000 2.181 287 Y HA -0.221 4.330 4.550 0.003 0.000 0.288 287 Y C 1.931 177.480 175.900 -0.585 0.000 1.146 287 Y CA 1.523 58.813 58.100 -1.351 0.000 1.164 287 Y CB -0.527 37.259 38.460 -1.123 0.000 0.982 287 Y HN 0.041 nan 8.280 nan 0.000 0.515 288 N N 0.253 118.701 118.700 -0.420 0.000 2.188 288 N HA -0.144 4.597 4.740 0.003 0.000 0.184 288 N C 1.670 176.987 175.510 -0.321 0.000 1.018 288 N CA 1.155 53.971 53.050 -0.389 0.000 0.858 288 N CB -0.169 38.158 38.487 -0.267 0.000 0.989 288 N HN 0.306 nan 8.380 nan 0.000 0.426 289 K N 0.591 120.841 120.400 -0.250 0.000 2.097 289 K HA -0.036 4.286 4.320 0.003 0.000 0.206 289 K C 1.858 178.447 176.600 -0.018 0.000 1.049 289 K CA 0.641 56.862 56.287 -0.109 0.000 0.933 289 K CB -0.562 31.963 32.500 0.042 0.000 0.717 289 K HN 0.148 nan 8.250 nan 0.000 0.442 290 F N 1.794 121.564 119.950 -0.301 0.000 2.234 290 F HA -0.093 4.436 4.527 0.003 0.000 0.299 290 F C 2.145 177.691 175.800 -0.423 0.000 1.087 290 F CA 1.002 58.788 58.000 -0.358 0.000 1.340 290 F CB -0.332 38.550 39.000 -0.197 0.000 1.031 290 F HN 0.009 nan 8.300 nan 0.000 0.500 291 K N -0.050 120.174 120.400 -0.293 0.000 2.057 291 K HA -0.164 4.158 4.320 0.003 0.000 0.207 291 K C 1.736 178.199 176.600 -0.227 0.000 1.049 291 K CA 1.566 57.663 56.287 -0.317 0.000 0.931 291 K CB -0.264 31.988 32.500 -0.414 0.000 0.714 291 K HN 0.148 nan 8.250 nan 0.000 0.440 292 D N 0.905 121.176 120.400 -0.214 0.000 2.144 292 D HA -0.134 4.507 4.640 0.003 0.000 0.199 292 D C 1.900 178.075 176.300 -0.209 0.000 0.984 292 D CA 1.075 54.978 54.000 -0.163 0.000 0.834 292 D CB -0.086 40.639 40.800 -0.125 0.000 0.955 292 D HN 0.214 nan 8.370 nan 0.000 0.465 293 I N 1.260 121.605 120.570 -0.374 0.000 2.315 293 I HA -0.220 3.952 4.170 0.003 0.000 0.248 293 I C 2.552 178.400 176.117 -0.448 0.000 1.117 293 I CA 0.791 61.685 61.300 -0.676 0.000 1.404 293 I CB -0.181 37.098 38.000 -1.203 0.000 1.071 293 I HN -0.092 nan 8.210 nan 0.000 0.419 294 A N 0.868 123.503 122.820 -0.308 0.000 1.902 294 A HA -0.212 4.109 4.320 0.003 0.000 0.217 294 A C 2.512 180.098 177.584 0.003 0.000 1.181 294 A CA 2.162 54.134 52.037 -0.108 0.000 0.623 294 A CB -0.771 18.195 19.000 -0.058 0.000 0.818 294 A HN 0.523 nan 8.150 nan 0.000 0.443 295 S N -1.202 114.471 115.700 -0.045 0.000 2.406 295 S HA -0.119 4.353 4.470 0.003 0.000 0.228 295 S C 1.816 176.432 174.600 0.027 0.000 1.020 295 S CA 1.737 59.935 58.200 -0.004 0.000 0.965 295 S CB -1.065 62.117 63.200 -0.029 0.000 0.798 295 S HN 0.448 nan 8.310 nan 0.000 0.488 296 T N 2.907 117.467 114.554 0.010 0.000 2.788 296 T HA 0.144 4.496 4.350 0.003 0.000 0.268 296 T C 1.641 176.423 174.700 0.137 0.000 1.044 296 T CA 1.286 63.434 62.100 0.079 0.000 1.139 296 T CB -0.476 68.459 68.868 0.112 0.000 0.867 296 T HN 0.319 nan 8.240 nan 0.000 0.454 297 L N 1.052 122.367 121.223 0.152 0.000 2.217 297 L HA -0.043 4.298 4.340 0.003 0.000 0.211 297 L C 2.477 179.486 176.870 0.232 0.000 1.107 297 L CA 0.706 55.694 54.840 0.246 0.000 0.783 297 L CB -0.483 41.761 42.059 0.309 0.000 0.919 297 L HN 0.217 nan 8.230 nan 0.000 0.442 298 N N 0.492 119.293 118.700 0.169 0.000 2.188 298 N HA -0.141 4.600 4.740 0.003 0.000 0.184 298 N C 1.653 177.199 175.510 0.060 0.000 1.018 298 N CA 1.168 54.271 53.050 0.088 0.000 0.858 298 N CB -0.027 38.491 38.487 0.052 0.000 0.989 298 N HN 0.381 nan 8.380 nan 0.000 0.426 299 K N 0.778 121.219 120.400 0.068 0.000 2.366 299 K HA 0.167 4.488 4.320 0.003 0.000 0.198 299 K C 0.536 177.175 176.600 0.065 0.000 1.044 299 K CA -0.033 56.288 56.287 0.056 0.000 0.973 299 K CB 0.185 32.717 32.500 0.053 0.000 0.767 299 K HN 0.046 nan 8.250 nan 0.000 0.475 300 A N 1.845 124.718 122.820 0.089 0.000 2.505 300 A HA -0.016 4.306 4.320 0.003 0.000 0.271 300 A C 0.602 178.229 177.584 0.072 0.000 1.112 300 A CA 0.445 52.536 52.037 0.091 0.000 0.781 300 A CB 0.157 19.229 19.000 0.119 0.000 1.059 300 A HN 0.048 nan 8.150 nan 0.000 0.508 301 K N 0.700 121.136 120.400 0.060 0.000 2.360 301 K HA 0.143 4.465 4.320 0.003 0.000 0.196 301 K C 0.261 176.891 176.600 0.050 0.000 1.049 301 K CA 0.993 57.309 56.287 0.048 0.000 1.049 301 K CB 0.532 33.055 32.500 0.037 0.000 0.881 301 K HN 0.823 nan 8.250 nan 0.000 0.542 302 S N -1.107 114.630 115.700 0.061 0.000 2.607 302 S HA 0.568 5.040 4.470 0.003 0.000 0.273 302 S C -1.110 173.543 174.600 0.087 0.000 1.148 302 S CA -0.991 57.248 58.200 0.065 0.000 0.833 302 S CB 1.516 64.750 63.200 0.057 0.000 1.130 302 S HN 0.058 nan 8.310 nan 0.000 0.470 303 I N 1.621 122.250 120.570 0.098 0.000 2.569 303 I HA 0.668 4.840 4.170 0.003 0.000 0.296 303 I C -1.323 174.890 176.117 0.160 0.000 1.028 303 I CA -1.152 60.238 61.300 0.150 0.000 1.082 303 I CB 1.852 39.934 38.000 0.137 0.000 1.264 303 I HN 0.648 nan 8.210 nan 0.000 0.429 304 V N 6.879 126.916 119.914 0.206 0.000 2.567 304 V HA 0.825 4.946 4.120 0.003 0.000 0.289 304 V C 0.681 176.875 176.094 0.166 0.000 1.049 304 V CA 0.620 63.002 62.300 0.137 0.000 0.969 304 V CB 0.478 32.344 31.823 0.072 0.000 0.995 304 V HN 1.136 nan 8.190 nan 0.000 0.471 305 G N 4.161 113.022 108.800 0.102 0.000 2.627 305 G HA2 -0.051 3.911 3.960 0.003 0.000 0.214 305 G HA3 -0.051 3.911 3.960 0.003 0.000 0.214 305 G C 0.033 175.002 174.900 0.114 0.000 1.331 305 G CA -0.015 45.144 45.100 0.098 0.000 0.891 305 G HN 1.505 nan 8.290 nan 0.000 0.539 306 T N -3.920 110.698 114.554 0.107 0.000 3.641 306 T HA 0.406 4.758 4.350 0.003 0.000 0.313 306 T C 1.465 176.212 174.700 0.078 0.000 0.952 306 T CA 1.224 63.373 62.100 0.082 0.000 1.004 306 T CB -0.036 68.861 68.868 0.047 0.000 1.209 306 T HN 1.745 nan 8.240 nan 0.000 0.493 307 T N -0.764 113.870 114.554 0.133 0.000 3.088 307 T HA 0.643 4.994 4.350 0.003 0.000 0.259 307 T C 0.756 175.497 174.700 0.069 0.000 1.122 307 T CA 0.416 62.587 62.100 0.118 0.000 1.095 307 T CB 0.041 69.025 68.868 0.193 0.000 0.930 307 T HN 0.884 nan 8.240 nan 0.000 0.508 308 A N 0.954 123.815 122.820 0.069 0.000 2.583 308 A HA 0.634 4.956 4.320 0.003 0.000 0.292 308 A C -0.237 177.351 177.584 0.007 0.000 1.045 308 A CA -0.560 51.461 52.037 -0.026 0.000 0.672 308 A CB 0.564 19.561 19.000 -0.005 0.000 1.283 308 A HN 0.592 nan 8.150 nan 0.000 0.419 309 S N 0.202 115.904 115.700 0.003 0.000 2.617 309 S HA 0.432 4.904 4.470 0.003 0.000 0.269 309 S C 1.073 175.692 174.600 0.033 0.000 1.292 309 S CA 0.094 58.314 58.200 0.032 0.000 1.010 309 S CB 0.894 64.117 63.200 0.039 0.000 0.944 309 S HN 1.832 nan 8.310 nan 0.000 0.536 310 L N 1.009 122.250 121.223 0.031 0.000 2.042 310 L HA -0.101 4.241 4.340 0.003 0.000 0.210 310 L C 2.590 179.476 176.870 0.028 0.000 1.076 310 L CA 1.871 56.724 54.840 0.022 0.000 0.749 310 L CB -1.068 41.018 42.059 0.045 0.000 0.893 310 L HN 0.753 nan 8.230 nan 0.000 0.432 311 Q N -1.345 118.486 119.800 0.051 0.000 2.124 311 Q HA -0.261 4.080 4.340 0.003 0.000 0.202 311 Q C 2.213 178.240 176.000 0.045 0.000 0.977 311 Q CA 2.076 57.916 55.803 0.061 0.000 0.850 311 Q CB -0.689 28.087 28.738 0.064 0.000 0.901 311 Q HN 0.663 nan 8.270 nan 0.000 0.429 312 Y N 0.673 120.928 120.300 -0.075 0.000 2.145 312 Y HA -0.213 4.338 4.550 0.003 0.000 0.286 312 Y C 2.159 177.931 175.900 -0.214 0.000 1.145 312 Y CA 1.469 59.495 58.100 -0.122 0.000 1.148 312 Y CB -0.083 38.300 38.460 -0.129 0.000 0.981 312 Y HN 0.016 nan 8.280 nan 0.000 0.507 313 M N 0.375 119.832 119.600 -0.239 0.000 2.175 313 M HA -0.184 4.298 4.480 0.003 0.000 0.264 313 M C 1.904 177.998 176.300 -0.344 0.000 1.063 313 M CA 1.595 56.593 55.300 -0.503 0.000 1.119 313 M CB -1.034 31.183 32.600 -0.639 0.000 1.377 313 M HN 0.233 nan 8.290 nan 0.000 0.415 314 K N -0.222 120.122 120.400 -0.093 0.000 2.147 314 K HA -0.134 4.188 4.320 0.003 0.000 0.205 314 K C 1.880 178.457 176.600 -0.038 0.000 1.049 314 K CA 1.028 57.367 56.287 0.087 0.000 0.936 314 K CB -0.262 32.398 32.500 0.266 0.000 0.722 314 K HN 0.328 nan 8.250 nan 0.000 0.446 315 N N 1.140 119.763 118.700 -0.129 0.000 2.270 315 N HA -0.103 4.638 4.740 0.003 0.000 0.181 315 N C 1.708 177.015 175.510 -0.339 0.000 1.016 315 N CA 0.756 53.702 53.050 -0.174 0.000 0.870 315 N CB 0.142 38.524 38.487 -0.176 0.000 0.979 315 N HN -0.083 nan 8.380 nan 0.000 0.431 316 V N 0.768 120.337 119.914 -0.575 0.000 2.332 316 V HA -0.204 3.918 4.120 0.003 0.000 0.248 316 V C 1.730 177.476 176.094 -0.580 0.000 1.055 316 V CA 1.477 63.352 62.300 -0.708 0.000 1.038 316 V CB -0.690 30.518 31.823 -1.026 0.000 0.651 316 V HN 0.183 nan 8.190 nan 0.000 0.450 317 F N 0.018 119.844 119.950 -0.208 0.000 2.615 317 F HA 0.086 4.615 4.527 0.003 0.000 0.297 317 F C 2.193 177.909 175.800 -0.140 0.000 1.124 317 F CA 0.848 58.783 58.000 -0.109 0.000 1.451 317 F CB -0.483 38.575 39.000 0.097 0.000 1.103 317 F HN 0.065 nan 8.300 nan 0.000 0.569 318 K N 0.982 121.288 120.400 -0.157 0.000 2.057 318 K HA -0.157 4.164 4.320 0.003 0.000 0.206 318 K C 1.660 178.217 176.600 -0.071 0.000 1.050 318 K CA 1.641 57.775 56.287 -0.255 0.000 0.935 318 K CB -0.031 32.294 32.500 -0.291 0.000 0.715 318 K HN 0.285 nan 8.250 nan 0.000 0.439 319 E N 0.482 120.630 120.200 -0.086 0.000 2.107 319 E HA -0.165 4.187 4.350 0.003 0.000 0.191 319 E C 2.008 178.598 176.600 -0.016 0.000 0.982 319 E CA 0.769 57.143 56.400 -0.043 0.000 0.809 319 E CB 0.027 29.679 29.700 -0.081 0.000 0.756 319 E HN 0.266 nan 8.360 nan 0.000 0.459 320 K N 0.703 121.051 120.400 -0.086 0.000 2.002 320 K HA -0.157 4.164 4.320 0.003 0.000 0.209 320 K C 1.348 177.904 176.600 -0.074 0.000 1.048 320 K CA 1.358 57.558 56.287 -0.144 0.000 0.930 320 K CB -0.054 32.187 32.500 -0.431 0.000 0.714 320 K HN 0.117 nan 8.250 nan 0.000 0.438 321 Y N 0.590 120.960 120.300 0.116 0.000 2.466 321 Y HA 0.263 4.815 4.550 0.003 0.000 0.272 321 Y C 0.157 176.174 175.900 0.196 0.000 1.169 321 Y CA 0.035 58.205 58.100 0.116 0.000 1.285 321 Y CB 0.040 38.384 38.460 -0.194 0.000 1.078 321 Y HN 0.029 nan 8.280 nan 0.000 0.523 322 L N 0.210 121.568 121.223 0.225 0.000 3.660 322 L HA -0.289 4.053 4.340 0.003 0.000 0.440 322 L C -0.481 176.506 176.870 0.195 0.000 1.262 322 L CA 0.019 54.969 54.840 0.183 0.000 0.837 322 L CB -1.904 40.270 42.059 0.192 0.000 1.689 322 L HN 0.189 nan 8.230 nan 0.000 0.890 323 L N -0.930 120.379 121.223 0.142 0.000 2.466 323 L HA 0.359 4.701 4.340 0.003 0.000 0.257 323 L C 1.055 178.032 176.870 0.179 0.000 1.189 323 L CA 0.038 54.960 54.840 0.138 0.000 0.813 323 L CB 1.049 43.105 42.059 -0.004 0.000 1.118 323 L HN 0.145 nan 8.230 nan 0.000 0.471 324 S N -0.162 115.671 115.700 0.221 0.000 2.638 324 S HA 0.399 4.871 4.470 0.003 0.000 0.298 324 S C -0.656 174.114 174.600 0.283 0.000 1.111 324 S CA -0.667 57.660 58.200 0.212 0.000 1.027 324 S CB 1.788 65.081 63.200 0.155 0.000 1.064 324 S HN 0.547 nan 8.310 nan 0.000 0.525 325 E N 1.584 121.900 120.200 0.194 0.000 2.265 325 E HA 0.283 4.635 4.350 0.003 0.000 0.262 325 E C -1.424 175.193 176.600 0.029 0.000 0.889 325 E CA -0.685 55.774 56.400 0.098 0.000 0.789 325 E CB 0.836 30.586 29.700 0.083 0.000 1.221 325 E HN 0.702 nan 8.360 nan 0.000 0.414 326 D N 1.775 122.171 120.400 -0.006 0.000 2.447 326 D HA 0.030 4.672 4.640 0.003 0.000 0.265 326 D C 1.481 177.765 176.300 -0.026 0.000 1.250 326 D CA 0.154 54.150 54.000 -0.007 0.000 1.046 326 D CB 0.403 41.200 40.800 -0.006 0.000 1.095 326 D HN 0.429 nan 8.370 nan 0.000 0.555 327 T N -2.504 112.041 114.554 -0.016 0.000 2.665 327 T HA -0.258 4.094 4.350 0.003 0.000 0.268 327 T C 1.905 176.584 174.700 -0.034 0.000 1.035 327 T CA 1.772 63.860 62.100 -0.019 0.000 1.151 327 T CB -1.056 67.805 68.868 -0.011 0.000 0.862 327 T HN 0.300 nan 8.240 nan 0.000 0.438 328 S N 1.150 116.825 115.700 -0.041 0.000 2.353 328 S HA 0.239 4.710 4.470 0.003 0.000 0.222 328 S C 1.874 176.424 174.600 -0.082 0.000 1.035 328 S CA 1.482 59.652 58.200 -0.051 0.000 1.025 328 S CB -0.801 62.370 63.200 -0.048 0.000 0.902 328 S HN 1.183 nan 8.310 nan 0.000 0.440 329 G N 0.023 108.749 108.800 -0.123 0.000 2.276 329 G HA2 -0.084 3.878 3.960 0.003 0.000 0.177 329 G HA3 -0.084 3.878 3.960 0.003 0.000 0.177 329 G C -0.431 174.256 174.900 -0.355 0.000 1.017 329 G CA -0.654 44.320 45.100 -0.210 0.000 0.750 329 G HN 0.303 nan 8.290 nan 0.000 0.506 330 K N 0.304 120.552 120.400 -0.253 0.000 2.144 330 K HA 0.746 5.068 4.320 0.003 0.000 0.270 330 K C -0.156 176.304 176.600 -0.233 0.000 1.005 330 K CA -0.488 55.652 56.287 -0.246 0.000 0.932 330 K CB 0.575 33.019 32.500 -0.093 0.000 1.021 330 K HN 0.041 nan 8.250 nan 0.000 0.462 331 F N 0.698 120.657 119.950 0.014 0.000 2.379 331 F HA 0.437 4.966 4.527 0.003 0.000 0.332 331 F C 0.788 176.591 175.800 0.004 0.000 1.096 331 F CA -0.367 57.644 58.000 0.018 0.000 1.105 331 F CB 1.305 40.318 39.000 0.022 0.000 1.189 331 F HN 0.535 nan 8.300 nan 0.000 0.515 332 S N 0.180 116.022 115.700 0.238 0.000 2.579 332 S HA 0.782 5.254 4.470 0.003 0.000 0.272 332 S C -1.506 173.168 174.600 0.123 0.000 1.141 332 S CA -0.993 57.279 58.200 0.121 0.000 0.843 332 S CB 1.437 64.693 63.200 0.092 0.000 1.122 332 S HN 0.299 nan 8.310 nan 0.000 0.468 333 V N 1.851 121.806 119.914 0.069 0.000 2.383 333 V HA 0.410 4.532 4.120 0.003 0.000 0.275 333 V C -0.212 176.019 176.094 0.228 0.000 1.036 333 V CA -0.390 61.989 62.300 0.130 0.000 0.889 333 V CB 0.952 32.755 31.823 -0.034 0.000 0.985 333 V HN 1.001 nan 8.190 nan 0.000 0.459 334 D N 3.467 124.024 120.400 0.262 0.000 2.277 334 D HA 0.195 4.836 4.640 0.003 0.000 0.249 334 D C 1.085 177.558 176.300 0.288 0.000 1.134 334 D CA -0.261 53.878 54.000 0.233 0.000 0.863 334 D CB 1.189 42.094 40.800 0.175 0.000 1.143 334 D HN 0.517 nan 8.370 nan 0.000 0.458 335 K N 3.164 123.683 120.400 0.198 0.000 2.044 335 K HA -0.166 4.156 4.320 0.003 0.000 0.210 335 K C 1.712 178.375 176.600 0.104 0.000 1.049 335 K CA 1.194 57.518 56.287 0.062 0.000 0.927 335 K CB -0.057 32.390 32.500 -0.088 0.000 0.713 335 K HN 0.565 nan 8.250 nan 0.000 0.443 336 L N 0.799 122.071 121.223 0.081 0.000 2.012 336 L HA -0.226 4.116 4.340 0.003 0.000 0.210 336 L C 2.495 179.416 176.870 0.086 0.000 1.073 336 L CA 1.604 56.480 54.840 0.061 0.000 0.748 336 L CB -0.341 41.745 42.059 0.045 0.000 0.891 336 L HN 0.188 nan 8.230 nan 0.000 0.431 337 K N -0.775 119.705 120.400 0.134 0.000 2.097 337 K HA -0.198 4.123 4.320 0.003 0.000 0.206 337 K C 2.065 178.774 176.600 0.182 0.000 1.049 337 K CA 1.468 57.843 56.287 0.146 0.000 0.933 337 K CB -0.294 32.312 32.500 0.177 0.000 0.717 337 K HN 0.110 nan 8.250 nan 0.000 0.442 338 F N 2.844 122.874 119.950 0.135 0.000 2.075 338 F HA -0.200 4.328 4.527 0.003 0.000 0.297 338 F C 1.607 177.440 175.800 0.056 0.000 1.113 338 F CA 1.633 59.712 58.000 0.132 0.000 1.218 338 F CB -0.213 38.898 39.000 0.185 0.000 0.984 338 F HN -0.031 nan 8.300 nan 0.000 0.472 339 D N 0.493 120.878 120.400 -0.026 0.000 2.149 339 D HA -0.212 4.429 4.640 0.003 0.000 0.198 339 D C 2.208 178.427 176.300 -0.134 0.000 0.990 339 D CA 1.395 55.322 54.000 -0.122 0.000 0.839 339 D CB -0.406 40.387 40.800 -0.013 0.000 0.948 339 D HN 0.360 nan 8.370 nan 0.000 0.460 340 K N 0.094 120.442 120.400 -0.087 0.000 2.025 340 K HA -0.136 4.186 4.320 0.003 0.000 0.207 340 K C 2.070 178.581 176.600 -0.149 0.000 1.049 340 K CA 0.662 56.894 56.287 -0.093 0.000 0.933 340 K CB -0.162 32.312 32.500 -0.044 0.000 0.714 340 K HN 0.035 nan 8.250 nan 0.000 0.438 341 L N 0.576 121.711 121.223 -0.146 0.000 2.027 341 L HA -0.144 4.197 4.340 0.003 0.000 0.206 341 L C 2.180 178.880 176.870 -0.283 0.000 1.074 341 L CA 1.661 56.395 54.840 -0.178 0.000 0.745 341 L CB -0.894 41.138 42.059 -0.045 0.000 0.898 341 L HN 0.251 nan 8.230 nan 0.000 0.433 342 Y N 0.482 120.453 120.300 -0.547 0.000 2.128 342 Y HA -0.283 4.269 4.550 0.003 0.000 0.284 342 Y C 2.675 178.347 175.900 -0.379 0.000 1.154 342 Y CA 2.388 60.145 58.100 -0.571 0.000 1.149 342 Y CB -0.229 37.699 38.460 -0.887 0.000 0.976 342 Y HN 0.170 nan 8.280 nan 0.000 0.505 343 K N 0.185 120.438 120.400 -0.245 0.000 2.057 343 K HA -0.233 4.089 4.320 0.003 0.000 0.207 343 K C 2.150 178.532 176.600 -0.364 0.000 1.049 343 K CA 1.789 57.920 56.287 -0.260 0.000 0.931 343 K CB -0.478 31.930 32.500 -0.154 0.000 0.714 343 K HN 0.443 nan 8.250 nan 0.000 0.440 344 M N 1.203 120.563 119.600 -0.401 0.000 2.065 344 M HA -0.132 4.350 4.480 0.003 0.000 0.259 344 M C 1.947 177.734 176.300 -0.856 0.000 1.069 344 M CA 1.563 56.505 55.300 -0.596 0.000 1.110 344 M CB -0.390 31.899 32.600 -0.519 0.000 1.328 344 M HN 0.153 nan 8.290 nan 0.000 0.405 345 L N -0.905 119.950 121.223 -0.612 0.000 2.201 345 L HA -0.126 4.216 4.340 0.003 0.000 0.212 345 L C 2.102 178.866 176.870 -0.177 0.000 1.105 345 L CA 1.618 56.241 54.840 -0.362 0.000 0.775 345 L CB -0.986 40.924 42.059 -0.249 0.000 0.913 345 L HN 0.588 nan 8.230 nan 0.000 0.440 346 T N -5.617 108.710 114.554 -0.380 0.000 3.000 346 T HA 0.099 4.451 4.350 0.003 0.000 0.248 346 T C 1.478 176.037 174.700 -0.234 0.000 1.034 346 T CA 0.004 61.901 62.100 -0.339 0.000 1.060 346 T CB 0.330 68.803 68.868 -0.658 0.000 0.983 346 T HN 0.247 nan 8.240 nan 0.000 0.482 347 E N 0.136 120.176 120.200 -0.267 0.000 2.364 347 E HA 0.279 4.631 4.350 0.003 0.000 0.203 347 E C 1.583 178.062 176.600 -0.201 0.000 0.888 347 E CA -0.124 56.155 56.400 -0.202 0.000 0.989 347 E CB 0.474 30.062 29.700 -0.187 0.000 0.985 347 E HN 0.259 nan 8.360 nan 0.000 0.499 348 I N 0.640 121.033 120.570 -0.295 0.000 2.400 348 I HA -0.091 4.081 4.170 0.003 0.000 0.248 348 I C 0.484 176.499 176.117 -0.170 0.000 1.109 348 I CA 0.965 62.094 61.300 -0.285 0.000 1.425 348 I CB -0.488 37.261 38.000 -0.418 0.000 1.094 348 I HN 0.034 nan 8.210 nan 0.000 0.425 349 Y N 3.203 123.390 120.300 -0.189 0.000 2.627 349 Y HA 0.352 4.903 4.550 0.003 0.000 0.347 349 Y C 0.966 176.805 175.900 -0.103 0.000 1.099 349 Y CA -1.319 56.687 58.100 -0.158 0.000 1.408 349 Y CB -0.756 37.643 38.460 -0.102 0.000 1.247 349 Y HN 0.087 nan 8.280 nan 0.000 0.506 350 T N -2.436 112.138 114.554 0.033 0.000 2.896 350 T HA 0.304 4.655 4.350 0.003 0.000 0.297 350 T C 0.848 175.561 174.700 0.023 0.000 1.108 350 T CA -0.942 61.143 62.100 -0.026 0.000 1.004 350 T CB 2.279 71.082 68.868 -0.108 0.000 1.159 350 T HN 0.475 nan 8.240 nan 0.000 0.499 351 E N 0.481 120.630 120.200 -0.084 0.000 2.058 351 E HA -0.246 4.105 4.350 0.003 0.000 0.194 351 E C 1.340 177.827 176.600 -0.188 0.000 0.997 351 E CA 1.906 58.266 56.400 -0.067 0.000 0.801 351 E CB -0.194 29.441 29.700 -0.109 0.000 0.746 351 E HN 0.801 nan 8.360 nan 0.000 0.450 352 D N -0.036 120.074 120.400 -0.484 0.000 2.123 352 D HA -0.175 4.466 4.640 0.003 0.000 0.196 352 D C 1.732 177.952 176.300 -0.133 0.000 0.992 352 D CA 1.354 55.133 54.000 -0.368 0.000 0.833 352 D CB -0.115 40.458 40.800 -0.378 0.000 0.954 352 D HN 0.137 nan 8.370 nan 0.000 0.455 353 N N -0.748 117.880 118.700 -0.119 0.000 2.188 353 N HA -0.113 4.629 4.740 0.003 0.000 0.184 353 N C 1.552 177.019 175.510 -0.071 0.000 1.018 353 N CA 0.495 53.495 53.050 -0.083 0.000 0.858 353 N CB -0.399 37.995 38.487 -0.154 0.000 0.989 353 N HN 0.254 nan 8.380 nan 0.000 0.426 354 F N 0.878 120.766 119.950 -0.104 0.000 2.171 354 F HA -0.084 4.445 4.527 0.003 0.000 0.300 354 F C 2.301 178.045 175.800 -0.094 0.000 1.090 354 F CA 0.512 58.381 58.000 -0.218 0.000 1.293 354 F CB -0.484 38.407 39.000 -0.181 0.000 1.013 354 F HN -0.179 nan 8.300 nan 0.000 0.486 355 V N 0.121 120.150 119.914 0.192 0.000 2.343 355 V HA -0.323 3.799 4.120 0.003 0.000 0.247 355 V C 2.222 178.402 176.094 0.144 0.000 1.051 355 V CA 1.873 64.291 62.300 0.197 0.000 1.036 355 V CB -0.602 31.273 31.823 0.088 0.000 0.654 355 V HN 0.294 nan 8.190 nan 0.000 0.451 356 K N -0.760 119.682 120.400 0.069 0.000 2.097 356 K HA -0.144 4.178 4.320 0.003 0.000 0.206 356 K C 2.048 178.606 176.600 -0.071 0.000 1.049 356 K CA 1.633 57.915 56.287 -0.008 0.000 0.933 356 K CB -0.317 32.139 32.500 -0.073 0.000 0.717 356 K HN 0.381 nan 8.250 nan 0.000 0.442 357 F N -0.288 119.556 119.950 -0.176 0.000 2.259 357 F HA -0.060 4.469 4.527 0.003 0.000 0.298 357 F C 1.746 177.489 175.800 -0.095 0.000 1.088 357 F CA 0.944 58.809 58.000 -0.225 0.000 1.358 357 F CB -0.097 38.634 39.000 -0.449 0.000 1.040 357 F HN -0.087 nan 8.300 nan 0.000 0.505 358 F N -0.086 120.018 119.950 0.256 0.000 2.710 358 F HA 0.091 4.620 4.527 0.003 0.000 0.298 358 F C 0.900 176.801 175.800 0.169 0.000 1.137 358 F CA 0.066 58.183 58.000 0.195 0.000 1.444 358 F CB -0.608 38.507 39.000 0.192 0.000 1.111 358 F HN -0.265 nan 8.300 nan 0.000 0.580 359 K N 0.764 121.353 120.400 0.315 0.000 3.244 359 K HA -0.134 4.187 4.320 0.003 0.000 0.270 359 K C -0.505 176.359 176.600 0.441 0.000 1.016 359 K CA 0.718 57.186 56.287 0.302 0.000 0.754 359 K CB -2.240 30.396 32.500 0.227 0.000 1.326 359 K HN 0.272 nan 8.250 nan 0.000 0.465 360 V N -2.920 117.195 119.914 0.335 0.000 3.113 360 V HA 0.707 4.829 4.120 0.003 0.000 0.316 360 V C 0.275 176.214 176.094 -0.259 0.000 1.125 360 V CA -1.510 60.915 62.300 0.210 0.000 1.026 360 V CB 2.269 34.241 31.823 0.248 0.000 1.080 360 V HN 0.134 nan 8.190 nan 0.000 0.444 361 L N 2.773 123.622 121.223 -0.624 0.000 2.375 361 L HA 0.637 4.979 4.340 0.003 0.000 0.271 361 L C -0.116 176.696 176.870 -0.096 0.000 1.107 361 L CA 0.580 55.028 54.840 -0.655 0.000 0.806 361 L CB 0.824 42.384 42.059 -0.831 0.000 1.146 361 L HN 1.097 nan 8.230 nan 0.000 0.447 362 N N 1.607 120.166 118.700 -0.236 0.000 2.823 362 N HA 0.300 5.042 4.740 0.003 0.000 0.251 362 N C -1.389 173.703 175.510 -0.698 0.000 1.392 362 N CA -0.806 51.915 53.050 -0.549 0.000 0.864 362 N CB 1.882 40.278 38.487 -0.152 0.000 1.481 362 N HN 0.695 nan 8.380 nan 0.000 0.508 363 R N 1.272 121.293 120.500 -0.797 0.000 2.640 363 R HA 0.111 4.453 4.340 0.003 0.000 0.270 363 R C 0.324 176.610 176.300 -0.025 0.000 1.024 363 R CA -0.014 55.857 56.100 -0.381 0.000 1.085 363 R CB 0.498 30.648 30.300 -0.251 0.000 0.963 363 R HN 0.415 nan 8.270 nan 0.000 0.426 364 K N 0.682 121.086 120.400 0.007 0.000 2.400 364 K HA 0.030 4.351 4.320 0.003 0.000 0.194 364 K C 0.387 177.040 176.600 0.088 0.000 1.033 364 K CA 0.590 56.948 56.287 0.119 0.000 1.021 364 K CB 0.383 32.919 32.500 0.060 0.000 0.808 364 K HN 0.769 nan 8.250 nan 0.000 0.505 365 T N -2.034 112.377 114.554 -0.238 0.000 2.840 365 T HA 0.211 4.563 4.350 0.003 0.000 0.317 365 T C -0.535 173.698 174.700 -0.778 0.000 1.401 365 T CA -0.670 61.044 62.100 -0.644 0.000 1.028 365 T CB 0.848 69.577 68.868 -0.231 0.000 1.317 365 T HN 0.065 nan 8.240 nan 0.000 0.495 366 Y N 2.645 122.348 120.300 -0.994 0.000 2.457 366 Y HA 0.445 4.997 4.550 0.003 0.000 0.292 366 Y C 1.107 176.822 175.900 -0.309 0.000 1.125 366 Y CA 0.949 58.735 58.100 -0.523 0.000 1.254 366 Y CB 0.192 38.483 38.460 -0.282 0.000 1.012 366 Y HN 0.498 nan 8.280 nan 0.000 0.555 367 L N 3.301 124.382 121.223 -0.236 0.000 2.533 367 L HA 0.140 4.481 4.340 0.003 0.000 0.239 367 L C -0.340 176.283 176.870 -0.412 0.000 1.376 367 L CA -0.350 54.231 54.840 -0.431 0.000 1.240 367 L CB -1.180 40.583 42.059 -0.493 0.000 1.487 367 L HN 0.360 nan 8.230 nan 0.000 0.419 368 N N -0.160 118.328 118.700 -0.352 0.000 3.379 368 N HA 0.492 5.234 4.740 0.003 0.000 0.350 368 N C -1.053 174.121 175.510 -0.561 0.000 1.553 368 N CA -0.673 52.208 53.050 -0.282 0.000 0.712 368 N CB 1.006 39.406 38.487 -0.145 0.000 1.880 368 N HN -0.110 nan 8.380 nan 0.000 0.648 369 F N -0.069 119.800 119.950 -0.135 0.000 2.562 369 F HA 0.322 4.850 4.527 0.003 0.000 0.319 369 F C -0.531 175.231 175.800 -0.062 0.000 1.154 369 F CA -0.740 57.072 58.000 -0.313 0.000 0.931 369 F CB 1.521 40.111 39.000 -0.682 0.000 1.198 369 F HN 0.200 nan 8.300 nan 0.000 0.444 370 D N 2.879 123.418 120.400 0.231 0.000 2.423 370 D HA 0.120 4.762 4.640 0.003 0.000 0.238 370 D C 0.869 177.513 176.300 0.574 0.000 1.142 370 D CA 0.212 54.426 54.000 0.358 0.000 0.884 370 D CB 1.087 42.049 40.800 0.271 0.000 1.199 370 D HN 0.346 nan 8.370 nan 0.000 0.438 371 K N 0.563 121.249 120.400 0.477 0.000 2.287 371 K HA 0.416 4.737 4.320 0.003 0.000 0.199 371 K C 0.345 177.012 176.600 0.113 0.000 1.061 371 K CA 0.238 56.721 56.287 0.328 0.000 0.976 371 K CB 0.504 33.116 32.500 0.188 0.000 0.898 371 K HN 0.412 nan 8.250 nan 0.000 0.492 372 A N 0.105 122.935 122.820 0.015 0.000 2.540 372 A HA 0.552 4.874 4.320 0.003 0.000 0.291 372 A C -1.705 175.607 177.584 -0.454 0.000 1.083 372 A CA -0.555 51.094 52.037 -0.647 0.000 0.650 372 A CB 1.298 19.860 19.000 -0.730 0.000 1.292 372 A HN -0.111 nan 8.150 nan 0.000 0.435 373 V N 0.518 119.972 119.914 -0.767 0.000 2.588 373 V HA 0.844 4.965 4.120 0.003 0.000 0.304 373 V C -1.757 173.962 176.094 -0.626 0.000 1.042 373 V CA -0.701 61.309 62.300 -0.484 0.000 0.877 373 V CB 1.166 32.785 31.823 -0.340 0.000 0.996 373 V HN 0.749 nan 8.190 nan 0.000 0.425 374 F N 4.533 124.403 119.950 -0.133 0.000 2.538 374 F HA 0.690 5.218 4.527 0.003 0.000 0.325 374 F C 0.101 175.884 175.800 -0.029 0.000 1.066 374 F CA -0.822 57.145 58.000 -0.054 0.000 0.946 374 F CB 1.887 40.930 39.000 0.072 0.000 1.199 374 F HN 0.378 nan 8.300 nan 0.000 0.473 375 K N 3.371 123.848 120.400 0.129 0.000 2.172 375 K HA 0.726 5.047 4.320 0.003 0.000 0.276 375 K C -0.954 175.592 176.600 -0.090 0.000 1.013 375 K CA -0.309 55.899 56.287 -0.132 0.000 0.913 375 K CB 0.604 33.008 32.500 -0.159 0.000 1.055 375 K HN 0.639 nan 8.250 nan 0.000 0.461 376 I N -0.645 119.803 120.570 -0.204 0.000 3.279 376 I HA 0.639 4.811 4.170 0.003 0.000 0.315 376 I C -1.301 174.706 176.117 -0.184 0.000 1.187 376 I CA -1.112 60.093 61.300 -0.158 0.000 0.953 376 I CB 2.446 40.441 38.000 -0.007 0.000 1.279 376 I HN 0.505 nan 8.210 nan 0.000 0.465 377 N N 2.026 120.642 118.700 -0.140 0.000 2.621 377 N HA 0.379 5.120 4.740 0.003 0.000 0.271 377 N C -0.272 175.169 175.510 -0.115 0.000 1.181 377 N CA -0.716 52.258 53.050 -0.127 0.000 0.805 377 N CB 1.198 39.625 38.487 -0.101 0.000 1.351 377 N HN 0.843 nan 8.380 nan 0.000 0.539 378 I N 0.115 120.563 120.570 -0.203 0.000 3.684 378 I HA 0.149 4.320 4.170 0.003 0.000 0.304 378 I C 0.457 176.481 176.117 -0.155 0.000 1.278 378 I CA -0.009 61.107 61.300 -0.306 0.000 1.272 378 I CB 0.217 37.705 38.000 -0.853 0.000 1.029 378 I HN 0.065 nan 8.210 nan 0.000 0.458 379 V N 1.830 121.683 119.914 -0.102 0.000 2.307 379 V HA -0.017 4.105 4.120 0.003 0.000 0.245 379 V C -1.182 174.907 176.094 -0.008 0.000 1.045 379 V CA 1.203 63.474 62.300 -0.048 0.000 1.024 379 V CB -1.742 30.058 31.823 -0.039 0.000 0.651 379 V HN 0.404 nan 8.190 nan 0.000 0.449 380 P HA 0.098 nan 4.420 nan 0.000 0.271 380 P C 0.428 177.749 177.300 0.035 0.000 1.220 380 P CA 0.277 63.385 63.100 0.013 0.000 0.768 380 P CB 0.362 32.065 31.700 0.006 0.000 0.848 381 K N 1.902 122.325 120.400 0.038 0.000 2.280 381 K HA -0.081 4.241 4.320 0.003 0.000 0.202 381 K C 1.432 178.062 176.600 0.049 0.000 1.047 381 K CA 1.229 57.546 56.287 0.049 0.000 0.942 381 K CB -0.356 32.173 32.500 0.049 0.000 0.739 381 K HN 0.383 nan 8.250 nan 0.000 0.457 382 V N -1.339 118.600 119.914 0.041 0.000 3.217 382 V HA -0.058 4.064 4.120 0.003 0.000 0.264 382 V C 1.060 177.186 176.094 0.054 0.000 1.135 382 V CA 1.249 63.572 62.300 0.039 0.000 1.142 382 V CB -0.323 31.515 31.823 0.026 0.000 0.754 382 V HN 0.182 nan 8.190 nan 0.000 0.484 383 N N -1.090 117.651 118.700 0.069 0.000 2.545 383 N HA 0.222 4.964 4.740 0.003 0.000 0.190 383 N C -0.263 175.364 175.510 0.195 0.000 1.043 383 N CA 0.580 53.698 53.050 0.114 0.000 0.879 383 N CB 0.575 39.109 38.487 0.078 0.000 1.210 383 N HN 0.710 nan 8.380 nan 0.000 0.437 384 Y N 0.077 120.337 120.300 -0.066 0.000 2.521 384 Y HA 0.404 4.956 4.550 0.003 0.000 0.332 384 Y C -1.146 174.679 175.900 -0.126 0.000 1.121 384 Y CA -0.852 57.137 58.100 -0.185 0.000 1.037 384 Y CB 1.374 39.593 38.460 -0.403 0.000 1.330 384 Y HN -0.037 nan 8.280 nan 0.000 0.452 385 T N 2.156 116.516 114.554 -0.322 0.000 2.916 385 T HA 0.441 4.793 4.350 0.003 0.000 0.292 385 T C 0.789 175.305 174.700 -0.307 0.000 1.064 385 T CA -0.771 61.234 62.100 -0.158 0.000 1.011 385 T CB 1.459 70.313 68.868 -0.022 0.000 1.152 385 T HN 0.653 nan 8.240 nan 0.000 0.510 386 I N -0.197 120.208 120.570 -0.275 0.000 2.208 386 I HA -0.161 4.010 4.170 0.003 0.000 0.245 386 I C 1.839 177.686 176.117 -0.450 0.000 1.097 386 I CA 1.641 62.693 61.300 -0.412 0.000 1.363 386 I CB -0.371 37.238 38.000 -0.653 0.000 1.051 386 I HN 0.673 nan 8.210 nan 0.000 0.413 387 Y N 0.032 120.308 120.300 -0.039 0.000 2.286 387 Y HA -0.104 4.448 4.550 0.003 0.000 0.293 387 Y C 1.826 177.705 175.900 -0.035 0.000 1.124 387 Y CA 0.730 58.825 58.100 -0.008 0.000 1.178 387 Y CB -0.228 38.234 38.460 0.004 0.000 1.010 387 Y HN 0.153 nan 8.280 nan 0.000 0.536 388 D N -1.553 118.847 120.400 0.001 0.000 2.500 388 D HA 0.229 4.871 4.640 0.003 0.000 0.217 388 D C 1.533 177.689 176.300 -0.241 0.000 1.159 388 D CA 0.878 54.852 54.000 -0.044 0.000 0.828 388 D CB 0.633 41.440 40.800 0.012 0.000 1.039 388 D HN 0.312 nan 8.370 nan 0.000 0.512 389 G N 1.684 110.094 108.800 -0.651 0.000 2.583 389 G HA2 -0.389 3.573 3.960 0.003 0.000 0.292 389 G HA3 -0.389 3.573 3.960 0.003 0.000 0.292 389 G C 0.707 175.049 174.900 -0.931 0.000 1.203 389 G CA 0.310 44.581 45.100 -1.382 0.000 0.987 389 G HN 0.212 nan 8.290 nan 0.000 0.554 390 F N 1.963 121.796 119.950 -0.196 0.000 2.512 390 F HA 0.204 4.733 4.527 0.003 0.000 0.296 390 F C 1.877 177.716 175.800 0.064 0.000 1.110 390 F CA 0.912 58.955 58.000 0.072 0.000 1.446 390 F CB 0.001 39.163 39.000 0.269 0.000 1.092 390 F HN 0.139 nan 8.300 nan 0.000 0.554 391 N N 2.235 121.072 118.700 0.228 0.000 3.245 391 N HA 0.124 4.866 4.740 0.003 0.000 0.296 391 N C -0.437 175.129 175.510 0.094 0.000 1.254 391 N CA 0.097 53.255 53.050 0.180 0.000 1.190 391 N CB -0.133 38.478 38.487 0.206 0.000 1.460 391 N HN 0.185 nan 8.380 nan 0.000 0.538 392 L N 1.633 122.906 121.223 0.083 0.000 2.584 392 L HA -0.002 4.339 4.340 0.003 0.000 0.272 392 L C 1.370 178.266 176.870 0.043 0.000 1.195 392 L CA -0.140 54.731 54.840 0.051 0.000 0.920 392 L CB -0.029 42.062 42.059 0.054 0.000 1.173 392 L HN 0.258 nan 8.230 nan 0.000 0.489 393 R N 3.691 124.212 120.500 0.034 0.000 2.734 393 R HA 0.066 4.407 4.340 0.003 0.000 0.266 393 R C 0.212 176.521 176.300 0.016 0.000 1.044 393 R CA -0.517 55.596 56.100 0.022 0.000 1.128 393 R CB 0.030 30.339 30.300 0.014 0.000 1.010 393 R HN 0.700 nan 8.270 nan 0.000 0.461 394 N N -0.724 117.981 118.700 0.008 0.000 2.735 394 N HA -0.192 4.549 4.740 0.003 0.000 0.248 394 N C -0.840 174.676 175.510 0.011 0.000 1.083 394 N CA 1.825 54.878 53.050 0.005 0.000 0.703 394 N CB -1.411 37.077 38.487 0.001 0.000 1.005 394 N HN 0.964 nan 8.380 nan 0.000 0.550 395 T N -4.026 110.537 114.554 0.016 0.000 2.787 395 T HA 0.371 4.722 4.350 0.003 0.000 0.297 395 T C 1.089 175.801 174.700 0.020 0.000 1.221 395 T CA -0.444 61.668 62.100 0.020 0.000 1.006 395 T CB 1.120 70.005 68.868 0.029 0.000 1.328 395 T HN 0.021 nan 8.240 nan 0.000 0.509 396 N N 0.497 119.210 118.700 0.021 0.000 2.573 396 N HA -0.037 4.705 4.740 0.003 0.000 0.187 396 N C 1.225 176.754 175.510 0.031 0.000 1.107 396 N CA 0.579 53.641 53.050 0.020 0.000 0.918 396 N CB -0.448 38.049 38.487 0.017 0.000 0.966 396 N HN 0.693 nan 8.380 nan 0.000 0.448 397 L N -0.539 120.712 121.223 0.045 0.000 2.607 397 L HA 0.316 4.657 4.340 0.003 0.000 0.228 397 L C 2.357 179.271 176.870 0.072 0.000 1.123 397 L CA 0.119 55.002 54.840 0.072 0.000 0.890 397 L CB -0.077 42.041 42.059 0.099 0.000 1.103 397 L HN 0.081 nan 8.230 nan 0.000 0.468 398 A N 0.892 123.737 122.820 0.042 0.000 1.898 398 A HA 0.154 4.475 4.320 0.003 0.000 0.216 398 A C 1.429 179.006 177.584 -0.011 0.000 1.181 398 A CA 1.328 53.380 52.037 0.025 0.000 0.620 398 A CB -0.236 18.771 19.000 0.011 0.000 0.819 398 A HN 0.338 nan 8.150 nan 0.000 0.442 399 A N -1.938 120.863 122.820 -0.031 0.000 2.281 399 A HA 0.541 4.862 4.320 0.003 0.000 0.329 399 A C 0.507 178.016 177.584 -0.125 0.000 1.122 399 A CA -0.042 51.937 52.037 -0.098 0.000 0.850 399 A CB -0.054 18.902 19.000 -0.073 0.000 1.207 399 A HN 0.610 nan 8.150 nan 0.000 0.495 400 N N -0.848 117.683 118.700 -0.282 0.000 2.708 400 N HA -0.232 4.510 4.740 0.003 0.000 0.249 400 N C -0.727 174.729 175.510 -0.089 0.000 1.097 400 N CA 0.798 53.684 53.050 -0.273 0.000 0.710 400 N CB -1.552 36.916 38.487 -0.031 0.000 1.032 400 N HN 0.819 nan 8.380 nan 0.000 0.551 401 F N -2.903 117.134 119.950 0.146 0.000 3.093 401 F HA -0.296 4.232 4.527 0.003 0.000 0.287 401 F C 1.250 177.207 175.800 0.263 0.000 0.882 401 F CA 0.479 58.605 58.000 0.209 0.000 1.063 401 F CB -2.123 36.995 39.000 0.196 0.000 1.097 401 F HN 0.294 nan 8.300 nan 0.000 0.604 402 N N 0.682 119.535 118.700 0.256 0.000 2.272 402 N HA -0.114 4.627 4.740 0.003 0.000 0.185 402 N C 2.175 177.781 175.510 0.160 0.000 1.014 402 N CA 1.359 54.515 53.050 0.176 0.000 0.870 402 N CB -0.490 38.053 38.487 0.093 0.000 0.975 402 N HN 0.634 nan 8.380 nan 0.000 0.433 403 G N 0.302 109.236 108.800 0.222 0.000 2.443 403 G HA2 -0.209 3.752 3.960 0.003 0.000 0.219 403 G HA3 -0.209 3.752 3.960 0.003 0.000 0.219 403 G C 1.356 176.396 174.900 0.235 0.000 1.131 403 G CA 0.309 45.561 45.100 0.254 0.000 0.775 403 G HN 0.380 nan 8.290 nan 0.000 0.547 404 Q N -0.249 119.709 119.800 0.262 0.000 2.392 404 Q HA 0.068 4.410 4.340 0.003 0.000 0.203 404 Q C 0.510 176.386 176.000 -0.208 0.000 0.917 404 Q CA -0.398 55.477 55.803 0.119 0.000 0.939 404 Q CB 0.228 29.201 28.738 0.391 0.000 1.063 404 Q HN 0.274 nan 8.270 nan 0.000 0.516 405 N N 1.632 120.202 118.700 -0.216 0.000 2.399 405 N HA -0.039 4.703 4.740 0.003 0.000 0.259 405 N C 0.778 175.947 175.510 -0.568 0.000 1.160 405 N CA 0.368 53.004 53.050 -0.691 0.000 0.946 405 N CB 1.155 39.387 38.487 -0.425 0.000 1.156 405 N HN 0.147 nan 8.380 nan 0.000 0.489 406 T N 0.559 114.624 114.554 -0.814 0.000 3.051 406 T HA -0.037 4.315 4.350 0.003 0.000 0.269 406 T C 1.091 175.585 174.700 -0.342 0.000 1.127 406 T CA 1.041 62.699 62.100 -0.737 0.000 1.107 406 T CB 0.049 68.262 68.868 -1.093 0.000 0.898 406 T HN 0.530 nan 8.240 nan 0.000 0.517 407 E N 0.336 120.341 120.200 -0.326 0.000 2.140 407 E HA 0.205 4.557 4.350 0.003 0.000 0.191 407 E C 1.976 178.499 176.600 -0.129 0.000 0.973 407 E CA 0.501 56.787 56.400 -0.191 0.000 0.829 407 E CB 0.001 29.587 29.700 -0.191 0.000 0.781 407 E HN 0.528 nan 8.360 nan 0.000 0.466 408 I N 1.002 121.488 120.570 -0.141 0.000 2.339 408 I HA -0.125 4.047 4.170 0.003 0.000 0.245 408 I C 1.409 177.504 176.117 -0.036 0.000 1.096 408 I CA 0.593 61.849 61.300 -0.073 0.000 1.408 408 I CB 0.113 38.078 38.000 -0.058 0.000 1.092 408 I HN -0.029 nan 8.210 nan 0.000 0.423 409 N N 1.765 120.451 118.700 -0.022 0.000 2.920 409 N HA -0.019 4.723 4.740 0.003 0.000 0.310 409 N C 0.937 176.488 175.510 0.067 0.000 1.384 409 N CA -0.116 52.954 53.050 0.034 0.000 1.083 409 N CB -0.447 38.098 38.487 0.097 0.000 1.389 409 N HN 0.269 nan 8.380 nan 0.000 0.521 410 N N 0.776 119.485 118.700 0.015 0.000 2.364 410 N HA -0.217 4.525 4.740 0.003 0.000 0.183 410 N C 1.417 176.923 175.510 -0.006 0.000 1.022 410 N CA 0.983 54.047 53.050 0.024 0.000 0.883 410 N CB -0.358 38.121 38.487 -0.013 0.000 0.965 410 N HN 0.591 nan 8.380 nan 0.000 0.438 411 M N -1.281 118.293 119.600 -0.043 0.000 2.549 411 M HA 0.112 4.594 4.480 0.003 0.000 0.260 411 M C 0.375 176.580 176.300 -0.160 0.000 1.076 411 M CA 1.332 56.588 55.300 -0.072 0.000 1.090 411 M CB -0.432 32.136 32.600 -0.052 0.000 1.418 411 M HN -0.107 nan 8.290 nan 0.000 0.486 412 N N -0.490 118.025 118.700 -0.308 0.000 2.280 412 N HA 0.268 5.009 4.740 0.003 0.000 0.192 412 N C -1.221 173.627 175.510 -1.102 0.000 1.109 412 N CA 0.059 52.706 53.050 -0.671 0.000 0.855 412 N CB 0.512 38.478 38.487 -0.869 0.000 0.974 412 N HN 0.212 nan 8.380 nan 0.000 0.482 413 F N -0.874 118.950 119.950 -0.210 0.000 2.569 413 F HA 0.412 4.941 4.527 0.003 0.000 0.312 413 F C -0.342 175.424 175.800 -0.055 0.000 1.109 413 F CA -0.937 56.923 58.000 -0.234 0.000 0.919 413 F CB 2.014 40.626 39.000 -0.646 0.000 1.211 413 F HN -0.354 nan 8.300 nan 0.000 0.446 414 T N 2.485 117.180 114.554 0.234 0.000 2.833 414 T HA 0.228 4.580 4.350 0.003 0.000 0.297 414 T C -0.516 174.338 174.700 0.256 0.000 1.015 414 T CA -0.844 61.364 62.100 0.180 0.000 0.963 414 T CB 0.997 69.900 68.868 0.059 0.000 0.955 414 T HN 0.488 nan 8.240 nan 0.000 0.449 415 K N 4.030 124.568 120.400 0.230 0.000 2.383 415 K HA 0.259 4.580 4.320 0.003 0.000 0.286 415 K C 0.560 177.049 176.600 -0.186 0.000 1.051 415 K CA -0.202 56.022 56.287 -0.105 0.000 0.974 415 K CB 0.325 32.719 32.500 -0.177 0.000 0.968 415 K HN 0.555 nan 8.250 nan 0.000 0.475 416 L N 3.230 124.258 121.223 -0.324 0.000 2.357 416 L HA 0.184 4.526 4.340 0.003 0.000 0.211 416 L C 0.647 177.342 176.870 -0.291 0.000 1.075 416 L CA 0.300 54.963 54.840 -0.295 0.000 0.830 416 L CB 0.095 41.845 42.059 -0.514 0.000 0.996 416 L HN 0.585 nan 8.230 nan 0.000 0.467 417 K N -0.073 120.055 120.400 -0.452 0.000 2.557 417 K HA 0.278 4.600 4.320 0.003 0.000 0.261 417 K C -1.466 174.709 176.600 -0.708 0.000 0.932 417 K CA -0.621 55.406 56.287 -0.435 0.000 0.829 417 K CB 1.940 34.261 32.500 -0.298 0.000 1.358 417 K HN -0.174 nan 8.250 nan 0.000 0.430 418 N N 3.108 121.506 118.700 -0.502 0.000 2.430 418 N HA 0.309 5.051 4.740 0.003 0.000 0.292 418 N C -0.146 175.133 175.510 -0.385 0.000 1.051 418 N CA -0.216 52.554 53.050 -0.467 0.000 0.917 418 N CB 0.741 39.091 38.487 -0.227 0.000 1.164 418 N HN 0.422 nan 8.380 nan 0.000 0.484 419 F N -0.401 119.512 119.950 -0.062 0.000 2.622 419 F HA 0.140 4.668 4.527 0.003 0.000 0.288 419 F C 1.401 177.184 175.800 -0.029 0.000 1.120 419 F CA -0.027 57.906 58.000 -0.112 0.000 1.423 419 F CB -0.541 38.425 39.000 -0.056 0.000 1.127 419 F HN 0.172 nan 8.300 nan 0.000 0.588 420 T N 0.744 115.456 114.554 0.263 0.000 2.905 420 T HA 0.326 4.677 4.350 0.003 0.000 0.299 420 T C 1.333 176.103 174.700 0.118 0.000 1.024 420 T CA 1.304 63.547 62.100 0.239 0.000 1.151 420 T CB 0.107 69.044 68.868 0.116 0.000 0.987 420 T HN 0.654 nan 8.240 nan 0.000 0.535 421 G N 2.364 111.242 108.800 0.130 0.000 2.199 421 G HA2 -0.236 3.726 3.960 0.003 0.000 0.254 421 G HA3 -0.236 3.726 3.960 0.003 0.000 0.254 421 G C 0.711 175.625 174.900 0.023 0.000 0.982 421 G CA 0.218 45.345 45.100 0.045 0.000 0.632 421 G HN 0.670 nan 8.290 nan 0.000 0.529 422 L N -0.287 120.927 121.223 -0.014 0.000 2.585 422 L HA 0.427 4.769 4.340 0.003 0.000 0.226 422 L C 1.315 178.065 176.870 -0.200 0.000 1.113 422 L CA -0.397 54.364 54.840 -0.131 0.000 0.876 422 L CB -0.105 41.842 42.059 -0.186 0.000 1.072 422 L HN 0.162 nan 8.230 nan 0.000 0.468 423 F N 0.000 119.909 119.950 -0.069 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.948 58.000 -0.087 0.000 1.383 423 F CB 0.000 38.895 39.000 -0.175 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574