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 3ofl_1_I DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE LVQAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 20 A HA 0.000 nan 4.320 nan 0.000 0.244 20 A C 0.000 177.628 177.584 0.074 0.000 1.274 20 A CA 0.000 52.058 52.037 0.035 0.000 0.836 20 A CB 0.000 19.025 19.000 0.042 0.000 0.831 21 V N 2.029 121.942 119.914 -0.002 0.000 2.686 21 V HA 0.503 4.622 4.120 -0.001 0.000 0.295 21 V C 0.325 176.351 176.094 -0.115 0.000 1.055 21 V CA -0.174 62.120 62.300 -0.009 0.000 1.050 21 V CB 1.363 33.075 31.823 -0.184 0.000 0.984 21 V HN 0.797 nan 8.190 nan 0.000 0.482 22 V N 3.019 122.965 119.914 0.053 0.000 2.823 22 V HA 0.389 4.509 4.120 -0.001 0.000 0.312 22 V C 0.139 176.252 176.094 0.033 0.000 1.072 22 V CA -1.105 61.161 62.300 -0.056 0.000 0.937 22 V CB 1.973 33.779 31.823 -0.029 0.000 1.013 22 V HN 0.848 nan 8.190 nan 0.000 0.430 23 N N 2.353 121.067 118.700 0.024 0.000 2.434 23 N HA -0.036 4.704 4.740 -0.001 0.000 0.268 23 N C 1.602 177.134 175.510 0.036 0.000 1.256 23 N CA 0.854 53.992 53.050 0.147 0.000 0.914 23 N CB 1.561 40.147 38.487 0.164 0.000 1.088 23 N HN 1.041 nan 8.380 nan 0.000 0.478 24 T N 0.394 114.946 114.554 -0.005 0.000 2.795 24 T HA -0.221 4.129 4.350 -0.001 0.000 0.266 24 T C 0.811 175.253 174.700 -0.430 0.000 1.056 24 T CA 1.379 63.231 62.100 -0.414 0.000 1.141 24 T CB -0.047 68.721 68.868 -0.166 0.000 0.840 24 T HN 0.446 nan 8.240 nan 0.000 0.493 25 D N 1.323 121.627 120.400 -0.161 0.000 2.392 25 D HA -0.011 4.629 4.640 -0.001 0.000 0.228 25 D C 1.064 177.320 176.300 -0.075 0.000 1.003 25 D CA 0.670 54.608 54.000 -0.102 0.000 0.917 25 D CB -0.164 40.619 40.800 -0.028 0.000 0.890 25 D HN 0.520 nan 8.370 nan 0.000 0.532 26 D N -0.979 119.374 120.400 -0.078 0.000 2.366 26 D HA -0.019 4.621 4.640 -0.001 0.000 0.205 26 D C 1.081 177.436 176.300 0.092 0.000 1.022 26 D CA 0.318 54.332 54.000 0.022 0.000 0.868 26 D CB 0.227 41.066 40.800 0.066 0.000 0.953 26 D HN 0.470 nan 8.370 nan 0.000 0.514 27 Y N -2.215 118.090 120.300 0.008 0.000 2.672 27 Y HA 0.500 5.050 4.550 -0.001 0.000 0.252 27 Y C -0.383 175.560 175.900 0.072 0.000 1.132 27 Y CA -0.533 57.580 58.100 0.022 0.000 1.228 27 Y CB 0.320 38.772 38.460 -0.015 0.000 1.310 27 Y HN -0.320 nan 8.280 nan 0.000 0.549 28 V N 2.272 122.113 119.914 -0.121 0.000 2.327 28 V HA 0.261 4.381 4.120 -0.001 0.000 0.272 28 V C -0.150 175.905 176.094 -0.065 0.000 1.019 28 V CA -0.592 61.663 62.300 -0.076 0.000 0.814 28 V CB 0.872 32.581 31.823 -0.189 0.000 1.040 28 V HN 0.372 nan 8.190 nan 0.000 0.440 29 T N 4.975 119.515 114.554 -0.023 0.000 2.870 29 T HA 0.364 4.714 4.350 -0.001 0.000 0.300 29 T C 0.329 175.001 174.700 -0.046 0.000 0.989 29 T CA -0.156 61.929 62.100 -0.024 0.000 1.139 29 T CB 0.532 69.396 68.868 -0.006 0.000 0.920 29 T HN 0.490 nan 8.240 nan 0.000 0.537 30 R N 1.629 122.105 120.500 -0.040 0.000 2.486 30 R HA 0.517 4.857 4.340 -0.001 0.000 0.286 30 R C 1.160 177.427 176.300 -0.056 0.000 0.999 30 R CA -0.674 55.393 56.100 -0.055 0.000 0.993 30 R CB 0.988 31.270 30.300 -0.030 0.000 1.084 30 R HN 0.814 nan 8.270 nan 0.000 0.487 31 T N -2.174 112.321 114.554 -0.098 0.000 2.920 31 T HA 0.184 4.534 4.350 -0.001 0.000 0.292 31 T C 0.936 175.556 174.700 -0.133 0.000 1.093 31 T CA -0.394 61.652 62.100 -0.089 0.000 0.944 31 T CB 0.889 69.703 68.868 -0.090 0.000 1.605 31 T HN 0.524 nan 8.240 nan 0.000 0.590 32 S N -0.815 114.822 115.700 -0.106 0.000 2.730 32 S HA 0.330 4.800 4.470 -0.001 0.000 0.244 32 S C 0.017 174.552 174.600 -0.109 0.000 1.022 32 S CA -0.678 57.488 58.200 -0.058 0.000 1.014 32 S CB -0.191 63.067 63.200 0.097 0.000 0.963 32 S HN 0.547 nan 8.310 nan 0.000 0.540 33 I N 3.079 123.526 120.570 -0.205 0.000 2.301 33 I HA 0.465 4.635 4.170 -0.001 0.000 0.292 33 I C -0.757 175.296 176.117 -0.106 0.000 1.046 33 I CA -1.276 60.014 61.300 -0.017 0.000 1.282 33 I CB -0.858 37.225 38.000 0.140 0.000 1.409 33 I HN 0.155 nan 8.210 nan 0.000 0.484 34 F N 6.227 126.319 119.950 0.238 0.000 2.508 34 F HA 0.563 5.089 4.527 -0.001 0.000 0.325 34 F C -0.179 175.736 175.800 0.192 0.000 1.090 34 F CA -0.638 57.497 58.000 0.224 0.000 0.945 34 F CB 1.569 40.614 39.000 0.076 0.000 1.156 34 F HN 0.218 nan 8.300 nan 0.000 0.463 35 Y N 0.514 120.937 120.300 0.206 0.000 2.602 35 Y HA 0.412 4.961 4.550 -0.001 0.000 0.342 35 Y C -0.438 175.390 175.900 -0.120 0.000 1.029 35 Y CA -1.034 57.113 58.100 0.078 0.000 1.080 35 Y CB 1.639 40.157 38.460 0.097 0.000 1.284 35 Y HN 0.493 nan 8.280 nan 0.000 0.485 36 H N 1.220 120.192 119.070 -0.164 0.000 2.538 36 H HA 0.850 5.406 4.556 -0.001 0.000 0.353 36 H C -1.844 173.153 175.328 -0.551 0.000 1.109 36 H CA -0.741 55.080 56.048 -0.379 0.000 1.192 36 H CB 1.539 31.045 29.762 -0.426 0.000 1.555 36 H HN 0.817 nan 8.280 nan 0.000 0.518 37 A N 3.097 125.406 122.820 -0.851 0.000 2.449 37 A HA 0.713 5.033 4.320 -0.001 0.000 0.302 37 A C -0.745 176.566 177.584 -0.455 0.000 1.048 37 A CA -0.139 51.551 52.037 -0.579 0.000 0.708 37 A CB 1.789 20.291 19.000 -0.831 0.000 1.274 37 A HN 0.869 nan 8.150 nan 0.000 0.410 38 G N 0.390 109.102 108.800 -0.147 0.000 2.719 38 G HA2 0.617 4.576 3.960 -0.001 0.000 0.298 38 G HA3 0.617 4.576 3.960 -0.001 0.000 0.298 38 G C -0.196 174.709 174.900 0.008 0.000 1.411 38 G CA 0.232 45.295 45.100 -0.062 0.000 0.991 38 G HN 1.537 nan 8.290 nan 0.000 0.509 39 S N 0.322 116.010 115.700 -0.020 0.000 2.624 39 S HA 0.552 5.022 4.470 -0.001 0.000 0.263 39 S C 1.607 176.202 174.600 -0.007 0.000 1.287 39 S CA 0.500 58.685 58.200 -0.024 0.000 0.990 39 S CB 1.246 64.382 63.200 -0.108 0.000 0.950 39 S HN 1.410 nan 8.310 nan 0.000 0.561 40 S N 0.936 116.644 115.700 0.012 0.000 2.269 40 S HA 0.118 4.587 4.470 -0.001 0.000 0.167 40 S C 0.629 175.231 174.600 0.004 0.000 1.319 40 S CA -0.024 58.193 58.200 0.029 0.000 2.086 40 S CB -0.504 62.726 63.200 0.050 0.000 0.582 40 S HN 0.954 nan 8.310 nan 0.000 0.360 41 R N 0.431 120.941 120.500 0.017 0.000 2.575 41 R HA 0.434 4.774 4.340 -0.001 0.000 0.292 41 R C -1.646 174.684 176.300 0.050 0.000 1.246 41 R CA -0.423 55.683 56.100 0.010 0.000 0.973 41 R CB 0.376 30.688 30.300 0.020 0.000 1.187 41 R HN 0.517 nan 8.270 nan 0.000 0.478 42 L N 4.901 126.133 121.223 0.015 0.000 2.410 42 L HA 0.335 4.675 4.340 -0.001 0.000 0.273 42 L C -0.299 176.712 176.870 0.235 0.000 1.152 42 L CA -0.245 54.661 54.840 0.111 0.000 0.855 42 L CB 0.668 42.572 42.059 -0.258 0.000 1.129 42 L HN 0.491 nan 8.230 nan 0.000 0.463 43 L N 2.970 124.423 121.223 0.384 0.000 2.469 43 L HA 0.813 5.152 4.340 -0.001 0.000 0.256 43 L C -0.687 176.380 176.870 0.329 0.000 1.006 43 L CA 0.053 55.074 54.840 0.302 0.000 0.832 43 L CB 2.681 44.834 42.059 0.157 0.000 1.421 43 L HN 0.603 nan 8.230 nan 0.000 0.410 44 T N 1.961 116.644 114.554 0.216 0.000 3.289 44 T HA 0.609 4.958 4.350 -0.001 0.000 0.370 44 T C -1.733 172.986 174.700 0.033 0.000 1.546 44 T CA 0.111 62.273 62.100 0.103 0.000 1.144 44 T CB 0.631 69.547 68.868 0.080 0.000 1.379 44 T HN 1.258 nan 8.240 nan 0.000 0.478 45 V N 1.478 121.388 119.914 -0.006 0.000 3.074 45 V HA 1.134 5.254 4.120 -0.001 0.000 0.314 45 V C 0.351 176.426 176.094 -0.032 0.000 1.117 45 V CA 0.108 62.390 62.300 -0.029 0.000 1.014 45 V CB 1.318 33.128 31.823 -0.021 0.000 1.057 45 V HN 1.612 nan 8.190 nan 0.000 0.438 46 G N 0.425 109.206 108.800 -0.032 0.000 2.320 46 G HA2 0.284 4.243 3.960 -0.001 0.000 0.296 46 G HA3 0.284 4.243 3.960 -0.001 0.000 0.296 46 G C -1.938 172.928 174.900 -0.057 0.000 1.306 46 G CA -0.284 44.794 45.100 -0.036 0.000 0.836 46 G HN 0.976 nan 8.290 nan 0.000 0.517 47 D N 0.498 120.837 120.400 -0.103 0.000 2.350 47 D HA 0.302 4.942 4.640 -0.001 0.000 0.249 47 D C -1.242 174.911 176.300 -0.245 0.000 1.119 47 D CA -1.467 52.395 54.000 -0.231 0.000 0.886 47 D CB 2.251 42.843 40.800 -0.346 0.000 1.195 47 D HN 0.062 nan 8.370 nan 0.000 0.437 48 P HA -0.024 nan 4.420 nan 0.000 0.245 48 P C 0.528 177.690 177.300 -0.230 0.000 1.206 48 P CA 0.656 63.569 63.100 -0.312 0.000 0.781 48 P CB 0.131 31.559 31.700 -0.453 0.000 0.994 49 Y N -0.328 119.844 120.300 -0.213 0.000 2.535 49 Y HA 0.262 4.812 4.550 -0.001 0.000 0.264 49 Y C 0.845 176.743 175.900 -0.003 0.000 1.087 49 Y CA -0.714 57.303 58.100 -0.138 0.000 1.285 49 Y CB 0.459 38.820 38.460 -0.166 0.000 1.200 49 Y HN -0.176 nan 8.280 nan 0.000 0.514 50 F N -0.911 119.136 119.950 0.162 0.000 2.746 50 F HA 0.435 4.962 4.527 -0.001 0.000 0.311 50 F C -1.068 174.773 175.800 0.070 0.000 1.135 50 F CA -2.241 55.822 58.000 0.105 0.000 0.954 50 F CB 0.597 39.652 39.000 0.093 0.000 1.276 50 F HN -0.179 nan 8.300 nan 0.000 0.440 51 R N 1.075 121.751 120.500 0.293 0.000 2.438 51 R HA 0.691 5.030 4.340 -0.001 0.000 0.287 51 R C -1.467 175.003 176.300 0.282 0.000 1.077 51 R CA -0.696 55.518 56.100 0.190 0.000 1.034 51 R CB 1.147 31.516 30.300 0.115 0.000 0.993 51 R HN 0.542 nan 8.270 nan 0.000 0.459 52 V N 5.185 125.219 119.914 0.200 0.000 2.368 52 V HA 0.224 4.344 4.120 -0.001 0.000 0.266 52 V C -1.926 174.243 176.094 0.125 0.000 1.045 52 V CA -2.167 60.260 62.300 0.212 0.000 0.899 52 V CB 0.943 32.878 31.823 0.187 0.000 1.006 52 V HN 0.809 nan 8.190 nan 0.000 0.470 53 P HA 0.041 nan 4.420 nan 0.000 0.258 53 P C 0.231 177.565 177.300 0.057 0.000 1.172 53 P CA 0.410 63.549 63.100 0.065 0.000 0.762 53 P CB 0.348 32.078 31.700 0.049 0.000 0.764 54 A N 4.398 127.243 122.820 0.042 0.000 2.583 54 A HA 0.326 4.646 4.320 -0.001 0.000 0.231 54 A C 1.847 179.449 177.584 0.031 0.000 1.065 54 A CA 0.711 52.767 52.037 0.033 0.000 0.760 54 A CB -1.115 17.898 19.000 0.021 0.000 1.001 54 A HN 0.893 nan 8.150 nan 0.000 0.509 55 G N 0.897 109.714 108.800 0.029 0.000 2.216 55 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.269 55 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.269 55 G C 1.487 176.405 174.900 0.031 0.000 0.981 55 G CA 1.513 46.628 45.100 0.026 0.000 0.658 55 G HN 2.037 nan 8.290 nan 0.000 0.539 56 G N -0.245 108.579 108.800 0.040 0.000 2.462 56 G HA2 0.238 4.197 3.960 -0.001 0.000 0.220 56 G HA3 0.238 4.197 3.960 -0.001 0.000 0.220 56 G C 1.428 176.356 174.900 0.046 0.000 1.121 56 G CA 1.903 47.027 45.100 0.041 0.000 0.758 56 G HN 1.574 nan 8.290 nan 0.000 0.559 57 G N -0.595 108.238 108.800 0.056 0.000 2.597 57 G HA2 0.239 4.199 3.960 -0.001 0.000 0.196 57 G HA3 0.239 4.199 3.960 -0.001 0.000 0.196 57 G C 0.163 175.088 174.900 0.042 0.000 1.176 57 G CA 0.483 45.619 45.100 0.061 0.000 0.747 57 G HN 0.612 nan 8.290 nan 0.000 0.821 58 N N 0.094 118.816 118.700 0.037 0.000 2.484 58 N HA 0.171 4.911 4.740 -0.001 0.000 0.269 58 N C -1.056 174.463 175.510 0.015 0.000 1.237 58 N CA -0.722 52.338 53.050 0.017 0.000 0.838 58 N CB 1.845 40.334 38.487 0.003 0.000 1.593 58 N HN 0.054 nan 8.380 nan 0.000 0.485 59 K N 1.121 121.525 120.400 0.007 0.000 2.550 59 K HA -0.123 4.197 4.320 -0.001 0.000 0.280 59 K C -0.409 176.193 176.600 0.004 0.000 0.987 59 K CA 0.524 56.814 56.287 0.005 0.000 1.048 59 K CB 0.151 32.651 32.500 0.001 0.000 0.879 59 K HN 0.722 nan 8.250 nan 0.000 0.491 60 Q N 1.810 121.613 119.800 0.006 0.000 3.117 60 Q HA -0.163 4.177 4.340 -0.001 0.000 0.025 60 Q C -1.617 174.389 176.000 0.009 0.000 1.677 60 Q CA 1.348 57.153 55.803 0.003 0.000 0.231 60 Q CB -0.190 28.546 28.738 -0.004 0.000 1.698 60 Q HN 0.833 nan 8.270 nan 0.000 0.319 61 D N 2.240 122.644 120.400 0.008 0.000 2.304 61 D HA 0.322 4.961 4.640 -0.001 0.000 0.247 61 D C 0.239 176.545 176.300 0.010 0.000 1.089 61 D CA -0.119 53.890 54.000 0.016 0.000 0.910 61 D CB 0.507 41.314 40.800 0.012 0.000 1.199 61 D HN 0.359 nan 8.370 nan 0.000 0.426 62 I N 2.993 123.577 120.570 0.024 0.000 2.347 62 I HA 0.216 4.386 4.170 -0.001 0.000 0.283 62 I C -2.260 173.861 176.117 0.007 0.000 1.058 62 I CA -2.514 58.793 61.300 0.011 0.000 1.202 62 I CB 0.136 38.148 38.000 0.021 0.000 1.386 62 I HN -0.122 nan 8.210 nan 0.000 0.475 63 P HA -0.050 nan 4.420 nan 0.000 0.266 63 P C -0.008 177.287 177.300 -0.009 0.000 1.186 63 P CA -0.018 63.072 63.100 -0.015 0.000 0.767 63 P CB 0.667 32.338 31.700 -0.048 0.000 0.820 64 K N 2.648 123.055 120.400 0.012 0.000 2.292 64 K HA 0.280 4.600 4.320 -0.001 0.000 0.290 64 K C -1.291 175.329 176.600 0.034 0.000 1.083 64 K CA -0.351 55.950 56.287 0.023 0.000 0.918 64 K CB -0.020 32.523 32.500 0.071 0.000 1.089 64 K HN 0.162 nan 8.250 nan 0.000 0.473 65 V N 3.513 123.446 119.914 0.031 0.000 2.349 65 V HA 0.235 4.355 4.120 -0.001 0.000 0.284 65 V C -0.310 175.886 176.094 0.169 0.000 1.014 65 V CA -0.706 61.634 62.300 0.068 0.000 0.826 65 V CB 1.130 32.961 31.823 0.013 0.000 1.009 65 V HN 0.779 nan 8.190 nan 0.000 0.431 66 S N 3.223 119.057 115.700 0.222 0.000 2.648 66 S HA 0.785 5.254 4.470 -0.001 0.000 0.305 66 S C 1.075 175.865 174.600 0.317 0.000 1.094 66 S CA 0.236 58.628 58.200 0.321 0.000 0.983 66 S CB 2.162 65.538 63.200 0.294 0.000 1.101 66 S HN 0.869 nan 8.310 nan 0.000 0.514 67 A N 1.516 124.473 122.820 0.228 0.000 2.072 67 A HA 0.238 4.557 4.320 -0.001 0.000 0.216 67 A C 0.204 177.654 177.584 -0.224 0.000 1.156 67 A CA 0.615 52.664 52.037 0.021 0.000 0.701 67 A CB -0.450 18.405 19.000 -0.241 0.000 0.816 67 A HN 0.791 nan 8.150 nan 0.000 0.458 68 Y N 1.349 121.749 120.300 0.166 0.000 2.928 68 Y HA 0.359 4.909 4.550 -0.001 0.000 0.390 68 Y C 0.333 176.265 175.900 0.053 0.000 1.101 68 Y CA -0.310 57.848 58.100 0.096 0.000 1.777 68 Y CB -0.257 38.261 38.460 0.097 0.000 1.720 68 Y HN 0.524 nan 8.280 nan 0.000 0.484 69 Q N -1.715 118.151 119.800 0.111 0.000 2.309 69 Q HA 0.385 4.725 4.340 -0.001 0.000 0.273 69 Q C -1.502 174.532 176.000 0.057 0.000 1.040 69 Q CA -1.251 54.616 55.803 0.107 0.000 0.834 69 Q CB 1.284 30.118 28.738 0.161 0.000 1.345 69 Q HN 0.217 nan 8.270 nan 0.000 0.414 70 Y N 1.031 121.384 120.300 0.087 0.000 2.683 70 Y HA 0.075 4.624 4.550 -0.001 0.000 0.340 70 Y C 0.511 176.405 175.900 -0.010 0.000 1.245 70 Y CA 0.207 58.336 58.100 0.049 0.000 1.485 70 Y CB 0.620 39.101 38.460 0.036 0.000 1.328 70 Y HN 0.326 nan 8.280 nan 0.000 0.603 71 R N 2.390 122.920 120.500 0.050 0.000 2.320 71 R HA 0.421 4.760 4.340 -0.001 0.000 0.319 71 R C -1.725 174.341 176.300 -0.389 0.000 0.969 71 R CA -0.687 55.255 56.100 -0.263 0.000 0.857 71 R CB 1.214 31.220 30.300 -0.489 0.000 1.160 71 R HN 0.408 nan 8.270 nan 0.000 0.491 72 V N 5.339 125.071 119.914 -0.303 0.000 2.357 72 V HA 0.451 4.571 4.120 -0.001 0.000 0.284 72 V C -0.314 175.600 176.094 -0.300 0.000 1.018 72 V CA -0.660 61.536 62.300 -0.174 0.000 0.841 72 V CB 0.937 32.836 31.823 0.127 0.000 0.991 72 V HN 0.441 nan 8.190 nan 0.000 0.437 73 F N 3.424 123.348 119.950 -0.043 0.000 2.421 73 F HA 0.598 5.125 4.527 -0.001 0.000 0.337 73 F C 0.641 176.267 175.800 -0.289 0.000 1.105 73 F CA -0.663 57.265 58.000 -0.120 0.000 1.049 73 F CB 1.395 40.261 39.000 -0.224 0.000 1.139 73 F HN 0.316 nan 8.300 nan 0.000 0.479 74 R N 3.197 123.594 120.500 -0.172 0.000 2.332 74 R HA 0.491 4.831 4.340 -0.001 0.000 0.306 74 R C -1.587 174.510 176.300 -0.338 0.000 1.117 74 R CA -0.392 55.340 56.100 -0.614 0.000 1.108 74 R CB 0.611 30.531 30.300 -0.634 0.000 1.126 74 R HN 0.590 nan 8.270 nan 0.000 0.548 75 V N 4.145 123.862 119.914 -0.328 0.000 2.508 75 V HA 0.040 4.159 4.120 -0.001 0.000 0.281 75 V C 0.198 176.151 176.094 -0.235 0.000 1.041 75 V CA -0.053 62.109 62.300 -0.230 0.000 1.016 75 V CB 1.221 32.870 31.823 -0.289 0.000 0.984 75 V HN 0.642 nan 8.190 nan 0.000 0.478 76 Q N 4.890 124.595 119.800 -0.158 0.000 2.372 76 Q HA 0.546 4.886 4.340 -0.001 0.000 0.259 76 Q C -0.896 175.009 176.000 -0.160 0.000 0.993 76 Q CA -0.082 55.643 55.803 -0.129 0.000 0.854 76 Q CB 1.107 29.804 28.738 -0.068 0.000 1.231 76 Q HN 0.702 nan 8.270 nan 0.000 0.462 77 L N 5.125 126.219 121.223 -0.215 0.000 2.431 77 L HA 0.684 5.024 4.340 -0.001 0.000 0.260 77 L C -1.903 174.767 176.870 -0.332 0.000 1.098 77 L CA -2.272 52.347 54.840 -0.369 0.000 0.800 77 L CB 0.997 42.740 42.059 -0.527 0.000 1.210 77 L HN 0.574 nan 8.230 nan 0.000 0.465 78 P HA 0.031 nan 4.420 nan 0.000 0.285 78 P C -1.153 175.992 177.300 -0.258 0.000 1.259 78 P CA -0.395 62.433 63.100 -0.453 0.000 0.794 78 P CB 1.052 32.243 31.700 -0.847 0.000 0.940 79 D N 5.013 125.321 120.400 -0.152 0.000 2.389 79 D HA -0.012 4.627 4.640 -0.001 0.000 0.263 79 D C -0.935 175.252 176.300 -0.189 0.000 1.255 79 D CA -1.686 52.248 54.000 -0.109 0.000 0.914 79 D CB 0.686 41.471 40.800 -0.024 0.000 1.116 79 D HN 0.241 nan 8.370 nan 0.000 0.502 80 P HA -0.170 nan 4.420 nan 0.000 0.219 80 P C 0.778 177.889 177.300 -0.316 0.000 1.146 80 P CA 0.848 63.581 63.100 -0.611 0.000 0.808 80 P CB 0.548 31.491 31.700 -1.262 0.000 0.779 81 N N 1.121 119.676 118.700 -0.242 0.000 2.092 81 N HA -0.069 4.670 4.740 -0.001 0.000 0.189 81 N C 1.286 176.793 175.510 -0.006 0.000 1.040 81 N CA 1.120 54.087 53.050 -0.138 0.000 0.845 81 N CB -0.489 37.922 38.487 -0.126 0.000 1.017 81 N HN 0.310 nan 8.380 nan 0.000 0.426 82 K N 0.241 120.654 120.400 0.022 0.000 2.665 82 K HA 0.077 4.397 4.320 -0.001 0.000 0.214 82 K C -0.456 176.221 176.600 0.129 0.000 1.032 82 K CA -0.142 56.181 56.287 0.060 0.000 1.198 82 K CB -0.281 32.251 32.500 0.053 0.000 0.941 82 K HN 0.045 nan 8.250 nan 0.000 0.491 83 F N 0.736 120.641 119.950 -0.075 0.000 2.469 83 F HA 0.429 4.955 4.527 -0.001 0.000 0.332 83 F C 0.467 176.251 175.800 -0.026 0.000 1.103 83 F CA -1.389 56.574 58.000 -0.062 0.000 0.979 83 F CB 1.219 40.153 39.000 -0.110 0.000 1.137 83 F HN 0.002 nan 8.300 nan 0.000 0.463 84 G N 6.773 115.238 108.800 -0.557 0.000 2.343 84 G HA2 0.391 4.350 3.960 -0.001 0.000 0.254 84 G HA3 0.391 4.350 3.960 -0.001 0.000 0.254 84 G C -0.690 173.899 174.900 -0.518 0.000 1.277 84 G CA -0.440 44.401 45.100 -0.433 0.000 0.909 84 G HN 0.705 nan 8.290 nan 0.000 0.502 85 L N 4.008 125.116 121.223 -0.192 0.000 2.375 85 L HA 0.351 4.691 4.340 -0.001 0.000 0.268 85 L C -0.653 176.220 176.870 0.006 0.000 1.058 85 L CA -1.943 52.870 54.840 -0.046 0.000 0.803 85 L CB 2.054 44.127 42.059 0.024 0.000 1.212 85 L HN 0.406 nan 8.230 nan 0.000 0.451 86 P HA -0.101 nan 4.420 nan 0.000 0.228 86 P C -0.498 176.826 177.300 0.040 0.000 1.151 86 P CA 1.107 64.244 63.100 0.060 0.000 0.770 86 P CB 0.124 31.873 31.700 0.081 0.000 0.786 87 D N -2.174 118.254 120.400 0.046 0.000 2.633 87 D HA 0.082 4.721 4.640 -0.001 0.000 0.198 87 D C -0.722 175.612 176.300 0.055 0.000 1.273 87 D CA -0.347 53.677 54.000 0.040 0.000 0.830 87 D CB 0.131 40.957 40.800 0.043 0.000 1.771 87 D HN -0.385 nan 8.370 nan 0.000 0.547 88 T N 1.814 116.399 114.554 0.051 0.000 3.332 88 T HA 0.239 4.589 4.350 -0.001 0.000 0.246 88 T C 0.790 175.545 174.700 0.091 0.000 0.943 88 T CA 0.341 62.498 62.100 0.095 0.000 0.922 88 T CB -0.254 68.656 68.868 0.070 0.000 1.086 88 T HN 0.392 nan 8.240 nan 0.000 0.590 89 S N -0.077 115.672 115.700 0.080 0.000 2.809 89 S HA 0.296 4.765 4.470 -0.001 0.000 0.248 89 S C 1.204 175.854 174.600 0.083 0.000 1.071 89 S CA -0.542 57.688 58.200 0.051 0.000 1.059 89 S CB -0.275 62.938 63.200 0.020 0.000 0.923 89 S HN 0.353 nan 8.310 nan 0.000 0.516 90 I N 1.067 121.729 120.570 0.154 0.000 3.030 90 I HA 0.209 4.379 4.170 -0.001 0.000 0.270 90 I C 0.885 177.120 176.117 0.197 0.000 1.211 90 I CA 0.513 61.887 61.300 0.124 0.000 1.479 90 I CB -0.753 37.284 38.000 0.060 0.000 1.105 90 I HN 0.697 nan 8.210 nan 0.000 0.447 91 Y N -0.350 119.915 120.300 -0.058 0.000 2.853 91 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 91 Y C -0.961 174.900 175.900 -0.066 0.000 1.384 91 Y CA -1.588 56.470 58.100 -0.070 0.000 1.077 91 Y CB 0.993 39.392 38.460 -0.102 0.000 1.395 91 Y HN -0.114 nan 8.280 nan 0.000 0.451 92 N N 2.613 121.083 118.700 -0.384 0.000 2.564 92 N HA 0.385 5.125 4.740 -0.001 0.000 0.248 92 N C -2.308 172.798 175.510 -0.673 0.000 0.986 92 N CA -2.882 49.876 53.050 -0.487 0.000 0.921 92 N CB 1.685 40.043 38.487 -0.215 0.000 1.136 92 N HN 0.404 nan 8.380 nan 0.000 0.509 93 P HA -0.137 nan 4.420 nan 0.000 0.231 93 P C 0.147 177.282 177.300 -0.275 0.000 1.154 93 P CA 1.013 63.740 63.100 -0.621 0.000 0.762 93 P CB 0.543 31.962 31.700 -0.469 0.000 0.790 94 E N -0.499 119.558 120.200 -0.239 0.000 2.166 94 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 94 E C 1.784 178.326 176.600 -0.097 0.000 0.967 94 E CA 1.594 57.913 56.400 -0.135 0.000 0.840 94 E CB -0.462 29.170 29.700 -0.113 0.000 0.795 94 E HN 0.392 nan 8.360 nan 0.000 0.470 95 T N -1.653 112.840 114.554 -0.103 0.000 3.044 95 T HA 0.149 4.499 4.350 -0.001 0.000 0.260 95 T C 0.698 175.372 174.700 -0.044 0.000 1.019 95 T CA -0.360 61.706 62.100 -0.057 0.000 0.921 95 T CB 0.323 69.165 68.868 -0.043 0.000 1.053 95 T HN 0.069 nan 8.240 nan 0.000 0.533 96 Q N -0.275 119.492 119.800 -0.056 0.000 2.565 96 Q HA 0.717 5.057 4.340 -0.001 0.000 0.294 96 Q C -1.462 174.517 176.000 -0.035 0.000 1.005 96 Q CA -1.422 54.370 55.803 -0.019 0.000 0.771 96 Q CB 1.626 30.400 28.738 0.059 0.000 1.486 96 Q HN -0.080 nan 8.270 nan 0.000 0.422 97 R N 0.210 120.577 120.500 -0.222 0.000 2.867 97 R HA 0.647 4.987 4.340 -0.001 0.000 0.268 97 R C -0.971 175.020 176.300 -0.514 0.000 1.014 97 R CA -0.865 54.920 56.100 -0.525 0.000 0.946 97 R CB 1.656 31.126 30.300 -1.384 0.000 1.208 97 R HN 0.652 nan 8.270 nan 0.000 0.477 98 L N 0.903 121.756 121.223 -0.617 0.000 2.331 98 L HA 0.717 5.056 4.340 -0.001 0.000 0.275 98 L C -0.416 176.173 176.870 -0.468 0.000 1.022 98 L CA -1.025 53.455 54.840 -0.600 0.000 0.812 98 L CB 1.935 43.521 42.059 -0.789 0.000 1.257 98 L HN 0.147 nan 8.230 nan 0.000 0.435 99 V N -0.210 119.442 119.914 -0.437 0.000 2.971 99 V HA 0.367 4.486 4.120 -0.001 0.000 0.309 99 V C -1.315 174.545 176.094 -0.389 0.000 1.130 99 V CA -0.878 61.226 62.300 -0.327 0.000 0.964 99 V CB 2.133 33.846 31.823 -0.184 0.000 1.029 99 V HN 0.644 nan 8.190 nan 0.000 0.427 100 W N 1.725 122.898 121.300 -0.213 0.000 2.351 100 W HA 0.718 5.377 4.660 -0.001 0.000 0.311 100 W C 0.199 176.636 176.519 -0.137 0.000 1.168 100 W CA -0.385 56.838 57.345 -0.203 0.000 1.200 100 W CB 1.582 30.834 29.460 -0.347 0.000 1.221 100 W HN 0.728 nan 8.180 nan 0.000 0.519 101 A N 3.576 126.555 122.820 0.265 0.000 2.318 101 A HA 0.486 4.806 4.320 -0.001 0.000 0.317 101 A C -0.839 176.879 177.584 0.222 0.000 1.159 101 A CA -0.648 51.455 52.037 0.110 0.000 0.799 101 A CB 0.706 19.703 19.000 -0.005 0.000 1.194 101 A HN 0.749 nan 8.150 nan 0.000 0.479 102 C N 2.360 121.733 119.300 0.121 0.000 2.637 102 C HA 0.538 4.998 4.460 -0.001 0.000 0.418 102 C C 1.358 176.322 174.990 -0.044 0.000 1.319 102 C CA 0.779 59.806 59.018 0.016 0.000 1.949 102 C CB -0.020 27.712 27.740 -0.013 0.000 2.639 102 C HN 1.068 nan 8.230 nan 0.000 0.594 103 A N 3.642 126.426 122.820 -0.060 0.000 2.377 103 A HA 0.634 4.954 4.320 -0.001 0.000 0.209 103 A C 0.580 178.245 177.584 0.135 0.000 1.359 103 A CA 0.637 52.717 52.037 0.071 0.000 1.026 103 A CB -0.024 19.073 19.000 0.162 0.000 1.224 103 A HN 1.385 nan 8.150 nan 0.000 0.528 104 G N -0.772 108.009 108.800 -0.032 0.000 2.742 104 G HA2 0.551 4.511 3.960 -0.001 0.000 0.296 104 G HA3 0.551 4.511 3.960 -0.001 0.000 0.296 104 G C -1.637 173.101 174.900 -0.270 0.000 1.436 104 G CA -0.257 44.840 45.100 -0.006 0.000 0.928 104 G HN 0.579 nan 8.290 nan 0.000 0.520 105 V N 0.151 119.828 119.914 -0.395 0.000 3.049 105 V HA 0.798 4.918 4.120 -0.001 0.000 0.309 105 V C -0.773 175.041 176.094 -0.468 0.000 1.148 105 V CA -0.848 61.167 62.300 -0.475 0.000 0.990 105 V CB 2.329 33.933 31.823 -0.366 0.000 1.039 105 V HN 0.943 nan 8.190 nan 0.000 0.430 106 E N 2.361 122.257 120.200 -0.506 0.000 2.466 106 E HA 0.451 4.800 4.350 -0.001 0.000 0.308 106 E C -1.839 174.570 176.600 -0.317 0.000 0.933 106 E CA -0.501 55.690 56.400 -0.349 0.000 0.800 106 E CB 1.217 30.713 29.700 -0.340 0.000 1.434 106 E HN 0.642 nan 8.360 nan 0.000 0.389 107 I N 3.521 124.005 120.570 -0.144 0.000 2.322 107 I HA 0.325 4.494 4.170 -0.001 0.000 0.292 107 I C 0.876 176.910 176.117 -0.139 0.000 1.060 107 I CA 0.071 61.273 61.300 -0.164 0.000 1.309 107 I CB 1.375 39.327 38.000 -0.081 0.000 1.415 107 I HN 0.476 nan 8.210 nan 0.000 0.492 108 G N 6.378 115.065 108.800 -0.189 0.000 2.377 108 G HA2 0.564 4.523 3.960 -0.001 0.000 0.299 108 G HA3 0.564 4.523 3.960 -0.001 0.000 0.299 108 G C -0.304 174.454 174.900 -0.237 0.000 1.150 108 G CA -0.646 44.357 45.100 -0.161 0.000 0.847 108 G HN 0.355 nan 8.290 nan 0.000 0.501 109 R N 1.029 121.397 120.500 -0.219 0.000 2.562 109 R HA 0.446 4.786 4.340 -0.001 0.000 0.298 109 R C 0.954 177.133 176.300 -0.202 0.000 0.961 109 R CA -0.349 55.559 56.100 -0.321 0.000 0.881 109 R CB 1.745 31.865 30.300 -0.299 0.000 1.159 109 R HN 0.605 nan 8.270 nan 0.000 0.450 110 G N 1.822 110.491 108.800 -0.218 0.000 2.658 110 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.217 110 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.217 110 G C 0.073 174.922 174.900 -0.085 0.000 1.319 110 G CA 0.030 45.055 45.100 -0.125 0.000 0.885 110 G HN 0.381 nan 8.290 nan 0.000 0.553 111 Q N 1.319 121.073 119.800 -0.077 0.000 2.593 111 Q HA 0.057 4.397 4.340 -0.001 0.000 0.285 111 Q C -2.014 173.971 176.000 -0.025 0.000 1.185 111 Q CA -0.367 55.414 55.803 -0.037 0.000 1.012 111 Q CB -0.380 28.346 28.738 -0.019 0.000 1.322 111 Q HN 0.311 nan 8.270 nan 0.000 0.500 112 P HA 0.190 nan 4.420 nan 0.000 0.281 112 P C -0.490 176.817 177.300 0.013 0.000 1.249 112 P CA -0.633 62.469 63.100 0.002 0.000 0.810 112 P CB 0.657 32.360 31.700 0.006 0.000 1.008 113 L N 1.214 122.446 121.223 0.016 0.000 2.499 113 L HA 0.431 4.771 4.340 -0.001 0.000 0.281 113 L C 1.401 178.288 176.870 0.028 0.000 1.234 113 L CA 1.748 56.603 54.840 0.026 0.000 0.839 113 L CB -0.768 41.307 42.059 0.028 0.000 1.104 113 L HN 0.782 nan 8.230 nan 0.000 0.500 114 G N 0.640 109.460 108.800 0.033 0.000 2.466 114 G HA2 0.560 4.520 3.960 -0.001 0.000 0.291 114 G HA3 0.560 4.520 3.960 -0.001 0.000 0.291 114 G C -1.712 173.209 174.900 0.036 0.000 1.460 114 G CA -0.127 44.992 45.100 0.032 0.000 0.791 114 G HN 0.688 nan 8.290 nan 0.000 0.505 115 V N -1.637 118.299 119.914 0.037 0.000 2.628 115 V HA 1.025 5.145 4.120 -0.001 0.000 0.306 115 V C 0.314 176.430 176.094 0.037 0.000 1.045 115 V CA -0.180 62.151 62.300 0.052 0.000 0.905 115 V CB 1.472 33.330 31.823 0.058 0.000 0.997 115 V HN 1.783 nan 8.190 nan 0.000 0.436 116 G N 3.388 112.222 108.800 0.057 0.000 2.638 116 G HA2 0.678 4.637 3.960 -0.001 0.000 0.302 116 G HA3 0.678 4.637 3.960 -0.001 0.000 0.302 116 G C -1.175 173.757 174.900 0.054 0.000 1.365 116 G CA -0.974 44.148 45.100 0.037 0.000 0.987 116 G HN 0.850 nan 8.290 nan 0.000 0.495 117 L N 0.591 121.825 121.223 0.019 0.000 2.416 117 L HA 0.730 5.070 4.340 -0.001 0.000 0.262 117 L C 0.267 177.117 176.870 -0.034 0.000 1.093 117 L CA -0.713 54.095 54.840 -0.054 0.000 0.801 117 L CB 1.862 43.888 42.059 -0.056 0.000 1.191 117 L HN 0.467 nan 8.230 nan 0.000 0.459 118 S N -0.609 114.951 115.700 -0.233 0.000 2.540 118 S HA 0.831 5.300 4.470 -0.001 0.000 0.275 118 S C -0.241 174.148 174.600 -0.351 0.000 1.123 118 S CA -0.580 57.451 58.200 -0.282 0.000 0.907 118 S CB 2.165 65.137 63.200 -0.381 0.000 1.081 118 S HN 0.916 nan 8.310 nan 0.000 0.476 119 G N 0.819 109.377 108.800 -0.403 0.000 2.782 119 G HA2 0.664 4.624 3.960 -0.001 0.000 0.304 119 G HA3 0.664 4.624 3.960 -0.001 0.000 0.304 119 G C -2.062 172.718 174.900 -0.199 0.000 1.315 119 G CA -0.385 44.553 45.100 -0.271 0.000 0.791 119 G HN 0.659 nan 8.290 nan 0.000 0.519 120 H N -0.586 118.358 119.070 -0.209 0.000 3.029 120 H HA 0.393 4.948 4.556 -0.001 0.000 0.358 120 H C -2.270 172.941 175.328 -0.194 0.000 1.129 120 H CA -1.311 54.646 56.048 -0.151 0.000 1.230 120 H CB 2.909 32.667 29.762 -0.007 0.000 1.827 120 H HN 0.113 nan 8.280 nan 0.000 0.530 121 P HA 0.025 nan 4.420 nan 0.000 0.223 121 P C -0.148 176.889 177.300 -0.438 0.000 1.151 121 P CA 1.222 64.072 63.100 -0.417 0.000 0.787 121 P CB 0.130 31.357 31.700 -0.789 0.000 0.788 122 F N -2.991 117.180 119.950 0.367 0.000 2.623 122 F HA 0.257 4.784 4.527 -0.000 0.000 0.361 122 F C 0.253 175.938 175.800 -0.192 0.000 1.469 122 F CA -1.309 56.727 58.000 0.060 0.000 1.126 122 F CB -0.004 39.026 39.000 0.051 0.000 1.221 122 F HN -0.197 nan 8.300 nan 0.000 0.536 123 Y N 2.039 122.239 120.300 -0.166 0.000 2.597 123 Y HA 0.021 4.571 4.550 -0.001 0.000 0.336 123 Y C 0.729 176.494 175.900 -0.225 0.000 1.216 123 Y CA -0.188 57.735 58.100 -0.295 0.000 1.463 123 Y CB 0.502 38.813 38.460 -0.248 0.000 1.303 123 Y HN 0.281 nan 8.280 nan 0.000 0.576 124 N N 5.524 123.883 118.700 -0.569 0.000 2.807 124 N HA 0.073 4.813 4.740 -0.001 0.000 0.259 124 N C -1.357 173.945 175.510 -0.348 0.000 1.149 124 N CA -0.200 52.624 53.050 -0.376 0.000 1.042 124 N CB -0.186 38.096 38.487 -0.343 0.000 1.367 124 N HN 0.555 nan 8.380 nan 0.000 0.516 125 K N 3.691 123.986 120.400 -0.175 0.000 2.367 125 K HA 0.148 4.467 4.320 -0.001 0.000 0.263 125 K C 0.333 176.857 176.600 -0.126 0.000 1.000 125 K CA -0.626 55.552 56.287 -0.182 0.000 0.891 125 K CB 0.994 33.232 32.500 -0.436 0.000 1.117 125 K HN 0.274 nan 8.250 nan 0.000 0.443 126 L N 3.871 125.068 121.223 -0.044 0.000 2.007 126 L HA 0.017 4.357 4.340 -0.001 0.000 0.205 126 L C -0.441 176.444 176.870 0.025 0.000 1.073 126 L CA 2.040 56.875 54.840 -0.009 0.000 0.744 126 L CB -0.158 41.910 42.059 0.014 0.000 0.898 126 L HN 0.933 nan 8.230 nan 0.000 0.435 127 D N -3.532 116.931 120.400 0.106 0.000 2.755 127 D HA 0.153 4.793 4.640 -0.001 0.000 0.277 127 D C -1.488 175.028 176.300 0.360 0.000 1.261 127 D CA -0.657 53.446 54.000 0.172 0.000 0.759 127 D CB -0.072 40.807 40.800 0.131 0.000 1.279 127 D HN -0.042 nan 8.370 nan 0.000 0.420 128 D N -0.675 119.945 120.400 0.367 0.000 2.346 128 D HA 0.291 4.931 4.640 -0.001 0.000 0.260 128 D C 0.868 177.336 176.300 0.281 0.000 1.252 128 D CA 0.194 54.432 54.000 0.397 0.000 0.895 128 D CB 0.755 41.731 40.800 0.293 0.000 1.097 128 D HN 0.450 nan 8.370 nan 0.000 0.489 129 T N -0.033 114.704 114.554 0.306 0.000 3.105 129 T HA 0.066 4.416 4.350 -0.001 0.000 0.253 129 T C 1.324 176.146 174.700 0.203 0.000 1.047 129 T CA -0.271 61.980 62.100 0.250 0.000 0.944 129 T CB 0.088 69.153 68.868 0.329 0.000 1.016 129 T HN 0.498 nan 8.240 nan 0.000 0.544 130 E N 2.176 122.491 120.200 0.190 0.000 2.107 130 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 130 E C 0.570 177.205 176.600 0.058 0.000 0.982 130 E CA 1.239 57.721 56.400 0.137 0.000 0.809 130 E CB 0.180 29.754 29.700 -0.210 0.000 0.756 130 E HN 0.662 nan 8.360 nan 0.000 0.459 131 S N -0.278 115.448 115.700 0.043 0.000 2.703 131 S HA 0.011 4.480 4.470 -0.001 0.000 0.188 131 S C -0.376 174.234 174.600 0.017 0.000 0.797 131 S CA -0.124 58.083 58.200 0.010 0.000 0.888 131 S CB -0.849 62.327 63.200 -0.040 0.000 1.605 131 S HN 0.221 nan 8.310 nan 0.000 0.553 132 S N 1.521 117.263 115.700 0.071 0.000 2.810 132 S HA -0.058 4.412 4.470 -0.001 0.000 0.329 132 S C 1.105 175.758 174.600 0.088 0.000 1.231 132 S CA 0.057 58.317 58.200 0.101 0.000 1.042 132 S CB -0.147 63.124 63.200 0.120 0.000 0.756 132 S HN 0.504 nan 8.310 nan 0.000 0.504 133 H N 2.923 122.023 119.070 0.049 0.000 2.472 133 H HA -0.149 4.406 4.556 -0.001 0.000 0.296 133 H C 1.219 176.567 175.328 0.034 0.000 1.120 133 H CA 1.904 57.974 56.048 0.037 0.000 1.250 133 H CB -0.115 29.667 29.762 0.034 0.000 1.366 133 H HN 0.913 nan 8.280 nan 0.000 0.524 134 A N -1.186 121.733 122.820 0.166 0.000 4.422 134 A HA 0.557 4.877 4.320 -0.001 0.000 0.098 134 A C -0.586 177.052 177.584 0.089 0.000 1.323 134 A CA 0.136 52.239 52.037 0.109 0.000 2.314 134 A CB -0.620 18.443 19.000 0.105 0.000 2.799 134 A HN 0.349 nan 8.150 nan 0.000 1.229 135 A N -0.409 122.454 122.820 0.071 0.000 2.280 135 A HA 0.704 5.024 4.320 -0.001 0.000 0.268 135 A C 0.612 178.233 177.584 0.063 0.000 1.111 135 A CA 0.921 52.993 52.037 0.059 0.000 0.814 135 A CB -0.297 18.728 19.000 0.042 0.000 1.093 135 A HN 2.224 nan 8.150 nan 0.000 0.498 136 T N -2.341 112.245 114.554 0.054 0.000 2.838 136 T HA 0.623 4.973 4.350 -0.001 0.000 0.292 136 T C 0.205 174.926 174.700 0.034 0.000 1.113 136 T CA 0.016 62.147 62.100 0.052 0.000 1.008 136 T CB 0.458 69.366 68.868 0.067 0.000 1.259 136 T HN 1.610 nan 8.240 nan 0.000 0.520 137 S N 1.135 116.853 115.700 0.029 0.000 2.549 137 S HA 0.049 4.518 4.470 -0.001 0.000 0.278 137 S C 0.278 174.884 174.600 0.010 0.000 1.344 137 S CA -0.432 57.778 58.200 0.016 0.000 1.025 137 S CB -0.580 62.627 63.200 0.012 0.000 0.851 137 S HN 1.018 nan 8.310 nan 0.000 0.530 138 N N 0.237 118.939 118.700 0.003 0.000 2.497 138 N HA 0.084 4.824 4.740 -0.001 0.000 0.268 138 N C -0.059 175.446 175.510 -0.009 0.000 1.171 138 N CA -0.440 52.609 53.050 -0.002 0.000 0.948 138 N CB 0.470 38.954 38.487 -0.004 0.000 1.069 138 N HN 0.489 nan 8.380 nan 0.000 0.460 139 V N 3.417 123.324 119.914 -0.012 0.000 2.588 139 V HA -0.051 4.068 4.120 -0.001 0.000 0.329 139 V C 1.720 177.800 176.094 -0.023 0.000 1.688 139 V CA 0.515 62.804 62.300 -0.020 0.000 1.686 139 V CB -2.069 29.740 31.823 -0.023 0.000 1.383 139 V HN 0.803 nan 8.190 nan 0.000 0.492 140 S N 1.000 116.687 115.700 -0.021 0.000 2.436 140 S HA -0.165 4.305 4.470 -0.001 0.000 0.208 140 S C 1.436 176.018 174.600 -0.030 0.000 1.063 140 S CA 1.572 59.758 58.200 -0.023 0.000 1.120 140 S CB 0.068 63.256 63.200 -0.021 0.000 1.053 140 S HN 0.692 nan 8.310 nan 0.000 0.407 141 E N -0.123 120.055 120.200 -0.036 0.000 3.952 141 E HA 0.143 4.492 4.350 -0.001 0.000 0.223 141 E C -1.094 175.471 176.600 -0.058 0.000 1.295 141 E CA 0.030 56.402 56.400 -0.046 0.000 1.670 141 E CB 0.527 30.200 29.700 -0.046 0.000 1.588 141 E HN 0.397 nan 8.360 nan 0.000 0.664 142 D N 0.845 121.210 120.400 -0.059 0.000 2.464 142 D HA 0.260 4.899 4.640 -0.001 0.000 0.243 142 D C -0.435 175.834 176.300 -0.050 0.000 1.104 142 D CA -0.198 53.758 54.000 -0.072 0.000 0.883 142 D CB 1.794 42.536 40.800 -0.097 0.000 1.050 142 D HN 0.018 nan 8.370 nan 0.000 0.524 143 V N 3.875 123.762 119.914 -0.046 0.000 3.176 143 V HA 0.241 4.361 4.120 -0.001 0.000 0.332 143 V C 0.983 177.061 176.094 -0.026 0.000 1.414 143 V CA -0.380 61.903 62.300 -0.030 0.000 1.133 143 V CB -0.500 31.305 31.823 -0.028 0.000 1.088 143 V HN 0.314 nan 8.190 nan 0.000 0.473 144 R N 1.782 122.270 120.500 -0.021 0.000 2.522 144 R HA 0.257 4.596 4.340 -0.001 0.000 0.284 144 R C -0.588 175.752 176.300 0.067 0.000 1.032 144 R CA 0.305 56.413 56.100 0.012 0.000 1.049 144 R CB 0.415 30.737 30.300 0.037 0.000 0.956 144 R HN 0.338 nan 8.270 nan 0.000 0.422 145 D N 0.674 121.092 120.400 0.029 0.000 2.467 145 D HA 0.112 4.752 4.640 -0.001 0.000 0.245 145 D C -0.578 175.722 176.300 -0.000 0.000 1.038 145 D CA -0.630 53.376 54.000 0.009 0.000 1.038 145 D CB 1.096 41.859 40.800 -0.062 0.000 1.278 145 D HN 0.329 nan 8.370 nan 0.000 0.564 146 N N 1.004 119.677 118.700 -0.045 0.000 2.414 146 N HA 0.295 5.035 4.740 -0.001 0.000 0.256 146 N C -0.929 174.499 175.510 -0.136 0.000 1.029 146 N CA -0.226 52.770 53.050 -0.089 0.000 0.948 146 N CB 0.659 39.083 38.487 -0.106 0.000 1.102 146 N HN 0.264 nan 8.380 nan 0.000 0.496 147 V N 0.756 120.556 119.914 -0.190 0.000 3.130 147 V HA 0.877 4.996 4.120 -0.001 0.000 0.310 147 V C -0.216 175.718 176.094 -0.266 0.000 1.158 147 V CA -0.829 61.306 62.300 -0.275 0.000 1.029 147 V CB 1.427 32.947 31.823 -0.505 0.000 1.057 147 V HN 0.694 nan 8.190 nan 0.000 0.436 148 S N 0.888 116.457 115.700 -0.218 0.000 2.697 148 S HA 0.969 5.438 4.470 -0.001 0.000 0.289 148 S C -0.919 173.583 174.600 -0.164 0.000 1.149 148 S CA -0.296 57.785 58.200 -0.199 0.000 0.850 148 S CB 1.721 64.831 63.200 -0.150 0.000 1.151 148 S HN 2.410 nan 8.310 nan 0.000 0.491 149 V N 1.196 120.991 119.914 -0.198 0.000 3.036 149 V HA 0.395 4.515 4.120 -0.001 0.000 0.280 149 V C -2.203 173.710 176.094 -0.302 0.000 1.497 149 V CA -0.645 61.554 62.300 -0.168 0.000 0.982 149 V CB 2.071 33.853 31.823 -0.068 0.000 1.171 149 V HN 1.243 nan 8.190 nan 0.000 0.444 150 D N 4.972 125.251 120.400 -0.202 0.000 2.264 150 D HA 0.299 4.938 4.640 -0.001 0.000 0.250 150 D C -0.191 176.012 176.300 -0.161 0.000 1.113 150 D CA 0.005 53.891 54.000 -0.189 0.000 0.871 150 D CB 0.822 41.596 40.800 -0.044 0.000 1.167 150 D HN 0.549 nan 8.370 nan 0.000 0.447 151 Y N 0.270 120.501 120.300 -0.115 0.000 2.220 151 Y HA 0.056 4.606 4.550 -0.001 0.000 0.347 151 Y C 1.661 177.563 175.900 0.004 0.000 1.311 151 Y CA -0.887 57.120 58.100 -0.155 0.000 1.593 151 Y CB 0.681 38.801 38.460 -0.567 0.000 1.419 151 Y HN 0.288 nan 8.280 nan 0.000 0.614 152 K N 1.461 122.002 120.400 0.235 0.000 2.380 152 K HA -0.028 4.291 4.320 -0.001 0.000 0.267 152 K C -0.620 176.140 176.600 0.268 0.000 0.990 152 K CA -0.365 56.027 56.287 0.174 0.000 0.946 152 K CB 0.523 33.096 32.500 0.123 0.000 0.937 152 K HN 0.678 nan 8.250 nan 0.000 0.491 153 Q N 2.553 122.477 119.800 0.207 0.000 2.314 153 Q HA 0.219 4.558 4.340 -0.001 0.000 0.259 153 Q C -1.391 174.712 176.000 0.172 0.000 0.951 153 Q CA -0.425 55.502 55.803 0.206 0.000 0.909 153 Q CB 1.426 30.259 28.738 0.159 0.000 1.236 153 Q HN 0.700 nan 8.270 nan 0.000 0.444 154 T N 3.403 118.061 114.554 0.174 0.000 2.906 154 T HA 0.498 4.847 4.350 -0.001 0.000 0.295 154 T C -1.143 173.634 174.700 0.129 0.000 1.075 154 T CA -0.753 61.437 62.100 0.150 0.000 1.005 154 T CB 1.817 70.790 68.868 0.174 0.000 1.136 154 T HN 0.579 nan 8.240 nan 0.000 0.498 155 Q N 1.402 121.271 119.800 0.116 0.000 2.280 155 Q HA 0.581 4.920 4.340 -0.001 0.000 0.259 155 Q C -1.735 174.326 176.000 0.102 0.000 0.964 155 Q CA -0.779 55.096 55.803 0.120 0.000 0.844 155 Q CB 2.382 31.116 28.738 -0.005 0.000 1.334 155 Q HN 0.652 nan 8.270 nan 0.000 0.423 156 L N -0.654 120.689 121.223 0.200 0.000 2.465 156 L HA 0.965 5.304 4.340 -0.001 0.000 0.257 156 L C -1.651 175.389 176.870 0.284 0.000 0.988 156 L CA -0.674 54.275 54.840 0.181 0.000 0.827 156 L CB 2.368 44.548 42.059 0.202 0.000 1.397 156 L HN 0.692 nan 8.230 nan 0.000 0.410 157 C N 4.467 123.904 119.300 0.228 0.000 2.516 157 C HA 0.852 5.311 4.460 -0.001 0.000 0.338 157 C C -1.244 173.886 174.990 0.233 0.000 1.132 157 C CA -0.325 58.878 59.018 0.309 0.000 1.310 157 C CB 0.661 28.659 27.740 0.429 0.000 1.898 157 C HN 0.770 nan 8.230 nan 0.000 0.452 158 I N 6.513 127.220 120.570 0.229 0.000 2.465 158 I HA 0.522 4.692 4.170 -0.001 0.000 0.291 158 I C -0.438 175.785 176.117 0.176 0.000 1.014 158 I CA -0.587 60.814 61.300 0.168 0.000 1.093 158 I CB 1.519 39.557 38.000 0.065 0.000 1.267 158 I HN 0.599 nan 8.210 nan 0.000 0.431 159 L N 4.411 125.736 121.223 0.171 0.000 2.342 159 L HA 0.959 5.298 4.340 -0.001 0.000 0.271 159 L C 0.254 176.862 176.870 -0.435 0.000 1.008 159 L CA -0.349 54.527 54.840 0.060 0.000 0.818 159 L CB 2.383 44.608 42.059 0.278 0.000 1.296 159 L HN 0.849 nan 8.230 nan 0.000 0.427 160 G N -0.306 108.177 108.800 -0.527 0.000 2.441 160 G HA2 0.298 4.258 3.960 -0.001 0.000 0.294 160 G HA3 0.298 4.258 3.960 -0.001 0.000 0.294 160 G C -0.752 174.036 174.900 -0.186 0.000 1.393 160 G CA -0.202 44.378 45.100 -0.867 0.000 0.796 160 G HN 0.730 nan 8.290 nan 0.000 0.494 161 C N -0.894 118.410 119.300 0.007 0.000 2.548 161 C HA 0.831 5.291 4.460 -0.001 0.000 0.297 161 C C 0.703 175.773 174.990 0.134 0.000 1.422 161 C CA -0.303 58.879 59.018 0.273 0.000 1.785 161 C CB -1.444 26.534 27.740 0.396 0.000 2.593 161 C HN 1.872 nan 8.230 nan 0.000 0.545 162 A N 1.299 123.961 122.820 -0.265 0.000 2.532 162 A HA 0.774 5.094 4.320 -0.001 0.000 0.296 162 A C -2.955 173.987 177.584 -1.070 0.000 1.058 162 A CA -0.760 50.849 52.037 -0.714 0.000 0.729 162 A CB 0.814 19.664 19.000 -0.250 0.000 1.285 162 A HN 0.180 nan 8.150 nan 0.000 0.396 163 P HA 0.214 nan 4.420 nan 0.000 0.268 163 P C 0.270 177.275 177.300 -0.492 0.000 1.189 163 P CA 0.642 63.131 63.100 -1.018 0.000 0.771 163 P CB 0.560 31.799 31.700 -0.768 0.000 0.822 164 A N 2.660 125.293 122.820 -0.312 0.000 2.304 164 A HA 0.521 4.840 4.320 -0.001 0.000 0.271 164 A C 0.233 177.680 177.584 -0.228 0.000 1.091 164 A CA -0.563 51.329 52.037 -0.242 0.000 0.812 164 A CB -0.126 18.749 19.000 -0.207 0.000 1.056 164 A HN 0.459 nan 8.150 nan 0.000 0.489 165 I N 0.445 120.887 120.570 -0.214 0.000 2.460 165 I HA 0.572 4.741 4.170 -0.001 0.000 0.298 165 I C 0.828 176.810 176.117 -0.225 0.000 0.989 165 I CA 0.229 61.416 61.300 -0.188 0.000 1.173 165 I CB 2.050 39.967 38.000 -0.139 0.000 1.338 165 I HN 0.698 nan 8.210 nan 0.000 0.456 166 G N 3.619 112.304 108.800 -0.192 0.000 2.569 166 G HA2 0.759 4.719 3.960 -0.001 0.000 0.300 166 G HA3 0.759 4.719 3.960 -0.001 0.000 0.300 166 G C -1.469 173.383 174.900 -0.080 0.000 1.269 166 G CA -0.473 44.521 45.100 -0.178 0.000 0.959 166 G HN 0.650 nan 8.290 nan 0.000 0.478 167 E N -0.733 119.450 120.200 -0.027 0.000 2.369 167 E HA 0.712 5.061 4.350 -0.001 0.000 0.270 167 E C -1.297 175.330 176.600 0.045 0.000 0.909 167 E CA -1.001 55.372 56.400 -0.045 0.000 0.775 167 E CB 2.485 32.112 29.700 -0.122 0.000 1.270 167 E HN 0.770 nan 8.360 nan 0.000 0.445 168 H N -0.444 118.472 119.070 -0.257 0.000 2.987 168 H HA 0.229 4.785 4.556 -0.001 0.000 0.316 168 H C -1.993 173.094 175.328 -0.402 0.000 1.380 168 H CA -1.146 54.766 56.048 -0.228 0.000 1.160 168 H CB 0.020 29.744 29.762 -0.064 0.000 1.865 168 H HN 0.649 nan 8.280 nan 0.000 0.521 169 W N 1.165 122.411 121.300 -0.089 0.000 2.376 169 W HA 0.703 5.363 4.660 -0.001 0.000 0.322 169 W C 0.003 176.432 176.519 -0.150 0.000 1.160 169 W CA 0.111 57.358 57.345 -0.162 0.000 1.218 169 W CB 1.755 31.163 29.460 -0.087 0.000 1.205 169 W HN 0.871 nan 8.180 nan 0.000 0.559 170 A N 2.355 125.210 122.820 0.058 0.000 2.569 170 A HA 0.567 4.887 4.320 -0.001 0.000 0.290 170 A C -1.131 176.495 177.584 0.070 0.000 1.136 170 A CA -1.180 50.887 52.037 0.050 0.000 0.710 170 A CB 1.382 20.373 19.000 -0.014 0.000 1.303 170 A HN 0.558 nan 8.150 nan 0.000 0.413 171 K N 0.723 121.155 120.400 0.054 0.000 2.451 171 K HA 0.331 4.651 4.320 -0.001 0.000 0.280 171 K C 0.586 177.208 176.600 0.035 0.000 1.020 171 K CA 0.532 56.844 56.287 0.042 0.000 1.008 171 K CB 0.248 32.767 32.500 0.033 0.000 0.917 171 K HN 0.886 nan 8.250 nan 0.000 0.478 172 G N 2.460 111.282 108.800 0.037 0.000 2.503 172 G HA2 0.057 4.016 3.960 -0.001 0.000 0.257 172 G HA3 0.057 4.016 3.960 -0.001 0.000 0.257 172 G C -0.600 174.311 174.900 0.019 0.000 1.214 172 G CA -0.605 44.513 45.100 0.030 0.000 0.839 172 G HN 0.654 nan 8.290 nan 0.000 0.559 173 T N 1.334 115.896 114.554 0.014 0.000 2.793 173 T HA 0.353 4.703 4.350 -0.001 0.000 0.289 173 T C 0.905 175.610 174.700 0.009 0.000 0.956 173 T CA 0.337 62.442 62.100 0.009 0.000 1.177 173 T CB 0.604 69.475 68.868 0.005 0.000 0.897 173 T HN 0.821 nan 8.240 nan 0.000 0.533 174 A N 4.694 127.518 122.820 0.008 0.000 2.526 174 A HA 0.369 4.689 4.320 -0.001 0.000 0.267 174 A C 1.037 178.624 177.584 0.005 0.000 1.095 174 A CA -0.634 51.406 52.037 0.006 0.000 0.775 174 A CB -0.303 18.700 19.000 0.005 0.000 1.036 174 A HN 0.917 nan 8.150 nan 0.000 0.510 175 S N 2.637 118.340 115.700 0.004 0.000 2.549 175 S HA 0.155 4.625 4.470 -0.001 0.000 0.283 175 S C 1.014 175.615 174.600 0.002 0.000 1.320 175 S CA 0.012 58.214 58.200 0.003 0.000 1.058 175 S CB 0.905 64.108 63.200 0.004 0.000 0.882 175 S HN 0.788 nan 8.310 nan 0.000 0.498 176 K N 2.084 122.485 120.400 0.002 0.000 2.211 176 K HA -0.122 4.197 4.320 -0.001 0.000 0.203 176 K C 2.006 178.606 176.600 0.001 0.000 1.050 176 K CA 1.464 57.752 56.287 0.001 0.000 0.945 176 K CB -0.588 31.912 32.500 0.000 0.000 0.732 176 K HN 0.709 nan 8.250 nan 0.000 0.451 177 S N 0.485 116.185 115.700 0.001 0.000 2.368 177 S HA -0.059 4.411 4.470 -0.001 0.000 0.224 177 S C 1.294 175.894 174.600 0.000 0.000 1.029 177 S CA 0.226 58.427 58.200 0.001 0.000 0.988 177 S CB -0.077 63.124 63.200 0.001 0.000 0.838 177 S HN 0.170 nan 8.310 nan 0.000 0.462 178 R N 2.555 123.055 120.500 0.001 0.000 2.487 178 R HA 0.437 4.777 4.340 -0.001 0.000 0.288 178 R C -3.002 173.298 176.300 0.000 0.000 1.394 178 R CA -2.258 53.842 56.100 0.000 0.000 1.155 178 R CB 1.043 31.343 30.300 0.000 0.000 1.156 178 R HN 0.359 nan 8.270 nan 0.000 0.553 179 P HA -0.016 nan 4.420 nan 0.000 0.270 179 P C -0.447 176.853 177.300 -0.000 0.000 1.227 179 P CA -0.530 62.570 63.100 0.000 0.000 0.788 179 P CB 1.011 32.711 31.700 -0.000 0.000 0.926 180 L N 1.848 123.071 121.223 -0.000 0.000 2.297 180 L HA 0.172 4.512 4.340 -0.001 0.000 0.277 180 L C 0.401 177.270 176.870 -0.002 0.000 1.040 180 L CA -0.141 54.698 54.840 -0.001 0.000 0.867 180 L CB -0.107 41.952 42.059 0.000 0.000 1.244 180 L HN 0.400 nan 8.230 nan 0.000 0.433 181 S N 2.401 118.099 115.700 -0.003 0.000 2.558 181 S HA 0.077 4.546 4.470 -0.001 0.000 0.293 181 S C 0.221 174.819 174.600 -0.004 0.000 1.292 181 S CA -0.501 57.697 58.200 -0.004 0.000 1.063 181 S CB 0.344 63.542 63.200 -0.004 0.000 0.831 181 S HN 0.601 nan 8.310 nan 0.000 0.499 182 Q N 1.853 121.651 119.800 -0.004 0.000 2.304 182 Q HA 0.391 4.731 4.340 -0.001 0.000 0.301 182 Q C 1.411 177.407 176.000 -0.007 0.000 1.063 182 Q CA 1.801 57.600 55.803 -0.005 0.000 0.947 182 Q CB -0.090 28.645 28.738 -0.005 0.000 1.201 182 Q HN 1.340 nan 8.270 nan 0.000 0.389 183 G N 3.169 111.965 108.800 -0.008 0.000 2.345 183 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 183 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 183 G C -0.086 174.808 174.900 -0.011 0.000 1.058 183 G CA -0.009 45.085 45.100 -0.010 0.000 0.632 183 G HN 0.660 nan 8.290 nan 0.000 0.508 184 D N 0.370 120.764 120.400 -0.009 0.000 2.361 184 D HA 0.437 5.077 4.640 -0.001 0.000 0.239 184 D C 0.962 177.255 176.300 -0.010 0.000 1.200 184 D CA 0.548 54.542 54.000 -0.010 0.000 0.915 184 D CB 0.922 41.717 40.800 -0.008 0.000 1.170 184 D HN 0.609 nan 8.370 nan 0.000 0.444 185 C N 3.320 122.612 119.300 -0.013 0.000 2.585 185 C HA 0.470 4.929 4.460 -0.001 0.000 0.406 185 C C -1.955 173.027 174.990 -0.013 0.000 1.312 185 C CA -1.310 57.698 59.018 -0.016 0.000 1.924 185 C CB -0.411 27.316 27.740 -0.023 0.000 2.578 185 C HN 0.463 nan 8.230 nan 0.000 0.580 186 P HA 0.446 nan 4.420 nan 0.000 0.277 186 P C -2.824 174.472 177.300 -0.006 0.000 1.271 186 P CA -1.081 62.017 63.100 -0.003 0.000 0.795 186 P CB 0.297 31.999 31.700 0.004 0.000 1.101 187 P HA 0.281 nan 4.420 nan 0.000 0.286 187 P C -0.829 176.489 177.300 0.030 0.000 1.261 187 P CA -0.323 62.782 63.100 0.007 0.000 0.821 187 P CB 0.857 32.566 31.700 0.015 0.000 1.013 188 L N 1.980 123.222 121.223 0.033 0.000 2.289 188 L HA 0.460 4.799 4.340 -0.001 0.000 0.285 188 L C 0.697 177.736 176.870 0.282 0.000 1.049 188 L CA -0.113 54.802 54.840 0.126 0.000 0.804 188 L CB 0.635 42.673 42.059 -0.034 0.000 1.195 188 L HN 0.578 nan 8.230 nan 0.000 0.428 189 E N 2.695 123.082 120.200 0.312 0.000 2.199 189 E HA 0.323 4.673 4.350 -0.001 0.000 0.265 189 E C -1.322 175.268 176.600 -0.017 0.000 0.882 189 E CA -0.926 55.591 56.400 0.194 0.000 0.759 189 E CB 2.305 32.034 29.700 0.048 0.000 1.148 189 E HN 0.397 nan 8.360 nan 0.000 0.412 190 L N 4.282 125.308 121.223 -0.329 0.000 2.410 190 L HA 0.274 4.613 4.340 -0.001 0.000 0.273 190 L C -0.772 175.792 176.870 -0.511 0.000 1.152 190 L CA 0.672 54.969 54.840 -0.905 0.000 0.855 190 L CB 0.357 41.852 42.059 -0.941 0.000 1.129 190 L HN 0.473 nan 8.230 nan 0.000 0.463 191 K N 4.133 124.184 120.400 -0.582 0.000 2.426 191 K HA 0.407 4.726 4.320 -0.001 0.000 0.254 191 K C -0.979 175.469 176.600 -0.253 0.000 0.936 191 K CA -0.848 55.209 56.287 -0.382 0.000 0.801 191 K CB 1.282 33.536 32.500 -0.411 0.000 1.139 191 K HN 0.590 nan 8.250 nan 0.000 0.424 192 N N 1.176 119.787 118.700 -0.147 0.000 2.515 192 N HA 0.313 5.053 4.740 -0.001 0.000 0.279 192 N C -0.423 175.064 175.510 -0.039 0.000 1.164 192 N CA 0.138 53.134 53.050 -0.089 0.000 0.982 192 N CB 1.857 40.293 38.487 -0.085 0.000 1.170 192 N HN 0.573 nan 8.380 nan 0.000 0.474 193 T N -1.009 113.524 114.554 -0.034 0.000 2.827 193 T HA 0.244 4.594 4.350 -0.001 0.000 0.328 193 T C -1.178 173.482 174.700 -0.067 0.000 1.598 193 T CA -0.614 61.470 62.100 -0.026 0.000 1.043 193 T CB 0.501 69.380 68.868 0.018 0.000 1.447 193 T HN 0.027 nan 8.240 nan 0.000 0.491 194 V N 3.609 123.486 119.914 -0.062 0.000 2.811 194 V HA 0.368 4.488 4.120 -0.001 0.000 0.302 194 V C 0.445 176.471 176.094 -0.113 0.000 1.063 194 V CA -0.404 61.847 62.300 -0.082 0.000 1.088 194 V CB 1.005 32.809 31.823 -0.032 0.000 0.982 194 V HN 0.712 nan 8.190 nan 0.000 0.485 195 L N 5.079 126.209 121.223 -0.154 0.000 2.282 195 L HA 0.348 4.688 4.340 -0.001 0.000 0.287 195 L C 0.443 177.285 176.870 -0.046 0.000 1.075 195 L CA -0.022 54.678 54.840 -0.233 0.000 0.839 195 L CB 0.211 42.012 42.059 -0.429 0.000 1.219 195 L HN 0.731 nan 8.230 nan 0.000 0.434 196 E N 1.342 121.520 120.200 -0.036 0.000 2.280 196 E HA 0.184 4.534 4.350 -0.001 0.000 0.264 196 E C -0.845 175.798 176.600 0.072 0.000 1.064 196 E CA -0.916 55.501 56.400 0.029 0.000 0.900 196 E CB 1.161 30.782 29.700 -0.132 0.000 1.123 196 E HN 0.371 nan 8.360 nan 0.000 0.418 197 D N -0.769 119.704 120.400 0.121 0.000 2.424 197 D HA 0.240 4.880 4.640 -0.001 0.000 0.244 197 D C 0.815 177.151 176.300 0.061 0.000 1.134 197 D CA 1.634 55.693 54.000 0.099 0.000 0.881 197 D CB 0.460 41.324 40.800 0.106 0.000 1.191 197 D HN 0.564 nan 8.370 nan 0.000 0.445 198 G N 3.322 112.180 108.800 0.095 0.000 2.279 198 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.223 198 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.223 198 G C 0.073 175.050 174.900 0.129 0.000 1.015 198 G CA 0.002 45.156 45.100 0.090 0.000 0.621 198 G HN 0.635 nan 8.290 nan 0.000 0.506 199 D N 1.956 122.445 120.400 0.149 0.000 2.423 199 D HA 0.371 5.011 4.640 -0.001 0.000 0.238 199 D C 1.197 177.686 176.300 0.315 0.000 1.142 199 D CA 0.385 54.492 54.000 0.179 0.000 0.884 199 D CB 0.425 41.283 40.800 0.096 0.000 1.199 199 D HN 0.129 nan 8.370 nan 0.000 0.438 200 M N 1.250 121.003 119.600 0.254 0.000 2.274 200 M HA 0.204 4.684 4.480 -0.001 0.000 0.344 200 M C 0.334 176.807 176.300 0.288 0.000 1.161 200 M CA -0.802 54.638 55.300 0.234 0.000 1.126 200 M CB 1.157 33.861 32.600 0.173 0.000 1.522 200 M HN 0.163 nan 8.290 nan 0.000 0.461 201 V N -0.878 119.118 119.914 0.137 0.000 3.234 201 V HA 0.484 4.603 4.120 -0.001 0.000 0.317 201 V C -0.208 175.989 176.094 0.173 0.000 1.081 201 V CA -1.070 61.297 62.300 0.112 0.000 1.037 201 V CB 1.112 32.845 31.823 -0.151 0.000 1.148 201 V HN 0.848 nan 8.190 nan 0.000 0.453 202 D N 0.889 121.429 120.400 0.233 0.000 2.417 202 D HA 0.230 4.870 4.640 -0.001 0.000 0.250 202 D C 1.101 177.452 176.300 0.086 0.000 1.166 202 D CA 0.738 54.849 54.000 0.185 0.000 0.881 202 D CB 1.289 42.185 40.800 0.161 0.000 1.164 202 D HN 0.954 nan 8.370 nan 0.000 0.467 203 T N 0.574 115.117 114.554 -0.018 0.000 3.054 203 T HA 0.388 4.738 4.350 -0.001 0.000 0.255 203 T C 1.350 176.041 174.700 -0.015 0.000 1.035 203 T CA 0.106 62.070 62.100 -0.226 0.000 0.941 203 T CB 0.350 68.607 68.868 -1.019 0.000 1.026 203 T HN 0.704 nan 8.240 nan 0.000 0.533 204 G N 0.541 109.373 108.800 0.053 0.000 2.192 204 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.193 204 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.193 204 G C 0.149 174.993 174.900 -0.093 0.000 0.999 204 G CA -0.181 44.909 45.100 -0.017 0.000 0.659 204 G HN 0.507 nan 8.290 nan 0.000 0.503 205 Y N 1.175 121.546 120.300 0.117 0.000 2.555 205 Y HA 0.466 5.016 4.550 -0.001 0.000 0.259 205 Y C 1.576 177.655 175.900 0.299 0.000 1.179 205 Y CA 0.754 58.978 58.100 0.206 0.000 1.230 205 Y CB 0.982 39.547 38.460 0.176 0.000 1.146 205 Y HN 1.071 nan 8.280 nan 0.000 0.526 206 G N 0.810 109.795 108.800 0.308 0.000 2.730 206 G HA2 0.071 4.031 3.960 -0.001 0.000 0.686 206 G HA3 0.071 4.031 3.960 -0.001 0.000 0.686 206 G C -0.662 174.418 174.900 0.300 0.000 1.343 206 G CA -0.664 44.583 45.100 0.245 0.000 0.826 206 G HN 0.535 nan 8.290 nan 0.000 0.582 207 A N 1.244 124.212 122.820 0.247 0.000 2.444 207 A HA 0.815 5.135 4.320 -0.001 0.000 0.332 207 A C 0.503 178.221 177.584 0.223 0.000 1.430 207 A CA 0.861 53.051 52.037 0.255 0.000 0.975 207 A CB -0.486 18.671 19.000 0.262 0.000 1.147 207 A HN 1.975 nan 8.150 nan 0.000 0.524 208 M N -0.069 119.527 119.600 -0.008 0.000 2.755 208 M HA 0.542 5.022 4.480 -0.001 0.000 0.273 208 M C -1.376 174.754 176.300 -0.283 0.000 1.278 208 M CA -0.862 54.373 55.300 -0.107 0.000 0.819 208 M CB 1.456 33.902 32.600 -0.255 0.000 1.694 208 M HN 0.196 nan 8.290 nan 0.000 0.460 209 D N 0.805 121.154 120.400 -0.085 0.000 2.563 209 D HA 0.327 4.966 4.640 -0.001 0.000 0.222 209 D C 0.078 176.334 176.300 -0.073 0.000 1.145 209 D CA -0.290 53.700 54.000 -0.016 0.000 1.001 209 D CB -0.367 40.510 40.800 0.128 0.000 1.049 209 D HN 0.551 nan 8.370 nan 0.000 0.515 210 F N 0.889 120.896 119.950 0.096 0.000 2.287 210 F HA -0.226 4.301 4.527 -0.001 0.000 0.301 210 F C 2.683 178.513 175.800 0.050 0.000 1.069 210 F CA 1.092 59.131 58.000 0.065 0.000 1.372 210 F CB -0.454 38.572 39.000 0.044 0.000 1.056 210 F HN 0.331 nan 8.300 nan 0.000 0.523 211 S N -1.069 114.752 115.700 0.202 0.000 2.453 211 S HA -0.126 4.344 4.470 -0.001 0.000 0.231 211 S C 1.784 176.438 174.600 0.090 0.000 1.005 211 S CA 1.236 59.516 58.200 0.132 0.000 0.949 211 S CB -0.874 62.390 63.200 0.106 0.000 0.774 211 S HN 0.473 nan 8.310 nan 0.000 0.510 212 T N -2.317 112.283 114.554 0.077 0.000 2.985 212 T HA 0.402 4.751 4.350 -0.001 0.000 0.254 212 T C 1.117 175.843 174.700 0.042 0.000 1.021 212 T CA -0.225 61.907 62.100 0.055 0.000 0.957 212 T CB -0.011 68.889 68.868 0.053 0.000 1.047 212 T HN 0.222 nan 8.240 nan 0.000 0.511 213 L N 0.611 121.858 121.223 0.040 0.000 2.638 213 L HA 0.477 4.817 4.340 -0.001 0.000 0.232 213 L C 0.433 177.326 176.870 0.039 0.000 1.099 213 L CA 0.617 55.472 54.840 0.024 0.000 0.883 213 L CB 0.096 42.149 42.059 -0.009 0.000 1.136 213 L HN 0.330 nan 8.230 nan 0.000 0.492 214 Q N -0.596 119.246 119.800 0.070 0.000 2.347 214 Q HA 0.188 4.528 4.340 -0.001 0.000 0.265 214 Q C -0.302 175.727 176.000 0.049 0.000 1.024 214 Q CA -0.282 55.562 55.803 0.069 0.000 0.731 214 Q CB 1.491 30.303 28.738 0.124 0.000 1.245 214 Q HN -0.005 nan 8.270 nan 0.000 0.472 215 D N 0.400 120.814 120.400 0.022 0.000 2.277 215 D HA -0.099 4.541 4.640 -0.001 0.000 0.208 215 D C 1.298 177.598 176.300 0.001 0.000 0.962 215 D CA 1.126 55.133 54.000 0.013 0.000 0.865 215 D CB 0.379 41.180 40.800 0.002 0.000 0.939 215 D HN 0.433 nan 8.370 nan 0.000 0.510 216 T N 0.523 115.068 114.554 -0.014 0.000 2.746 216 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 216 T C 0.883 175.567 174.700 -0.027 0.000 1.039 216 T CA 1.065 63.141 62.100 -0.040 0.000 1.142 216 T CB -0.141 68.681 68.868 -0.077 0.000 0.866 216 T HN 0.183 nan 8.240 nan 0.000 0.444 217 K N -1.026 119.372 120.400 -0.004 0.000 3.192 217 K HA -0.149 4.170 4.320 -0.001 0.000 0.278 217 K C -0.292 176.305 176.600 -0.006 0.000 1.164 217 K CA 0.415 56.724 56.287 0.037 0.000 0.816 217 K CB -2.249 30.293 32.500 0.070 0.000 1.256 217 K HN 0.453 nan 8.250 nan 0.000 0.497 218 C N -0.353 118.852 119.300 -0.158 0.000 3.680 218 C HA 0.134 4.593 4.460 -0.001 0.000 0.301 218 C C 1.216 175.925 174.990 -0.469 0.000 2.566 218 C CA -0.729 58.037 59.018 -0.420 0.000 1.614 218 C CB 0.136 27.660 27.740 -0.360 0.000 3.388 218 C HN 0.341 nan 8.230 nan 0.000 0.384 219 E N 1.230 121.232 120.200 -0.330 0.000 2.415 219 E HA 0.155 4.504 4.350 -0.001 0.000 0.197 219 E C 0.691 177.050 176.600 -0.401 0.000 1.007 219 E CA 0.820 56.997 56.400 -0.371 0.000 0.890 219 E CB 0.783 30.407 29.700 -0.127 0.000 0.891 219 E HN 0.624 nan 8.360 nan 0.000 0.496 220 V N -2.287 117.422 119.914 -0.341 0.000 3.114 220 V HA 0.561 4.681 4.120 -0.001 0.000 0.308 220 V C -2.935 173.076 176.094 -0.138 0.000 1.168 220 V CA -3.056 58.978 62.300 -0.443 0.000 1.015 220 V CB 1.782 33.068 31.823 -0.894 0.000 1.050 220 V HN -0.282 nan 8.190 nan 0.000 0.433 221 P HA 0.051 nan 4.420 nan 0.000 0.269 221 P C 0.744 178.053 177.300 0.014 0.000 1.205 221 P CA 0.073 63.183 63.100 0.017 0.000 0.780 221 P CB 0.360 32.082 31.700 0.036 0.000 0.858 222 L N 2.573 123.761 121.223 -0.058 0.000 2.081 222 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 222 L C 1.574 178.472 176.870 0.046 0.000 1.080 222 L CA 2.231 57.016 54.840 -0.091 0.000 0.754 222 L CB -1.318 40.600 42.059 -0.235 0.000 0.893 222 L HN 0.472 nan 8.230 nan 0.000 0.433 223 D N -1.317 119.137 120.400 0.090 0.000 2.317 223 D HA -0.142 4.497 4.640 -0.001 0.000 0.211 223 D C 1.601 177.974 176.300 0.121 0.000 0.966 223 D CA 1.232 55.350 54.000 0.196 0.000 0.876 223 D CB -0.325 40.669 40.800 0.324 0.000 0.927 223 D HN 0.572 nan 8.370 nan 0.000 0.519 224 I N -3.397 117.181 120.570 0.013 0.000 4.154 224 I HA 0.312 4.481 4.170 -0.001 0.000 0.334 224 I C 1.600 177.644 176.117 -0.123 0.000 1.371 224 I CA -0.740 60.517 61.300 -0.071 0.000 1.110 224 I CB -0.051 37.792 38.000 -0.261 0.000 1.085 224 I HN 0.038 nan 8.210 nan 0.000 0.398 225 C N 1.757 121.021 119.300 -0.059 0.000 2.367 225 C HA -0.165 4.294 4.460 -0.001 0.000 0.276 225 C C 2.280 177.317 174.990 0.077 0.000 1.195 225 C CA 1.640 60.652 59.018 -0.010 0.000 1.756 225 C CB -0.599 27.177 27.740 0.061 0.000 2.046 225 C HN 0.653 nan 8.230 nan 0.000 0.453 226 Q N 0.463 120.321 119.800 0.097 0.000 2.157 226 Q HA 0.307 4.647 4.340 -0.001 0.000 0.229 226 Q C 0.457 176.533 176.000 0.127 0.000 0.827 226 Q CA 0.049 55.920 55.803 0.115 0.000 1.055 226 Q CB 0.900 29.688 28.738 0.082 0.000 1.157 226 Q HN 0.665 nan 8.270 nan 0.000 0.482 227 S N -0.052 115.741 115.700 0.155 0.000 2.677 227 S HA 0.657 5.127 4.470 -0.001 0.000 0.290 227 S C 0.013 174.730 174.600 0.194 0.000 1.124 227 S CA -0.502 57.786 58.200 0.147 0.000 1.017 227 S CB 0.983 64.264 63.200 0.137 0.000 1.215 227 S HN 0.109 nan 8.310 nan 0.000 0.524 228 I N 0.599 121.246 120.570 0.129 0.000 2.478 228 I HA 0.312 4.482 4.170 -0.001 0.000 0.287 228 I C -1.158 175.011 176.117 0.086 0.000 1.042 228 I CA -0.137 61.197 61.300 0.058 0.000 1.067 228 I CB 1.378 39.282 38.000 -0.160 0.000 1.233 228 I HN 0.520 nan 8.210 nan 0.000 0.431 229 C N 5.909 125.323 119.300 0.189 0.000 2.325 229 C HA 0.497 4.957 4.460 -0.001 0.000 0.347 229 C C 0.391 175.497 174.990 0.193 0.000 1.263 229 C CA -0.840 58.325 59.018 0.245 0.000 1.806 229 C CB -0.525 27.443 27.740 0.380 0.000 2.405 229 C HN 0.654 nan 8.230 nan 0.000 0.537 230 K N 1.939 122.476 120.400 0.229 0.000 2.221 230 K HA 0.581 4.900 4.320 -0.001 0.000 0.243 230 K C -1.289 175.543 176.600 0.387 0.000 0.968 230 K CA -0.598 55.812 56.287 0.204 0.000 0.846 230 K CB 1.906 34.411 32.500 0.008 0.000 1.141 230 K HN 0.613 nan 8.250 nan 0.000 0.434 231 Y N 1.397 121.783 120.300 0.144 0.000 2.425 231 Y HA 0.314 4.864 4.550 -0.001 0.000 0.344 231 Y C -2.675 173.232 175.900 0.012 0.000 0.969 231 Y CA -2.586 55.615 58.100 0.169 0.000 1.052 231 Y CB 1.690 40.250 38.460 0.166 0.000 1.215 231 Y HN 0.403 nan 8.280 nan 0.000 0.451 232 P HA -0.045 nan 4.420 nan 0.000 0.264 232 P C -0.681 176.203 177.300 -0.694 0.000 1.183 232 P CA 0.494 63.131 63.100 -0.771 0.000 0.763 232 P CB 0.520 31.436 31.700 -1.306 0.000 0.807 233 D N 2.556 122.699 120.400 -0.428 0.000 2.639 233 D HA 0.055 4.694 4.640 -0.001 0.000 0.233 233 D C 0.599 176.794 176.300 -0.175 0.000 1.161 233 D CA -0.254 53.628 54.000 -0.197 0.000 1.003 233 D CB -0.377 40.350 40.800 -0.122 0.000 1.034 233 D HN 0.289 nan 8.370 nan 0.000 0.514 234 Y N 0.731 120.987 120.300 -0.074 0.000 2.193 234 Y HA -0.234 4.315 4.550 -0.001 0.000 0.285 234 Y C 2.322 178.210 175.900 -0.020 0.000 1.166 234 Y CA 0.852 58.920 58.100 -0.053 0.000 1.181 234 Y CB -0.160 38.272 38.460 -0.047 0.000 0.976 234 Y HN 0.286 nan 8.280 nan 0.000 0.520 235 L N -0.185 121.136 121.223 0.162 0.000 1.989 235 L HA -0.321 4.018 4.340 -0.001 0.000 0.211 235 L C 2.693 179.593 176.870 0.051 0.000 1.071 235 L CA 2.145 57.044 54.840 0.097 0.000 0.749 235 L CB -0.680 41.432 42.059 0.088 0.000 0.890 235 L HN 0.293 nan 8.230 nan 0.000 0.431 236 Q N -0.114 119.700 119.800 0.022 0.000 2.119 236 Q HA -0.205 4.135 4.340 -0.001 0.000 0.201 236 Q C 2.204 178.203 176.000 -0.002 0.000 0.972 236 Q CA 1.532 57.335 55.803 0.000 0.000 0.847 236 Q CB -0.074 28.649 28.738 -0.025 0.000 0.903 236 Q HN 0.453 nan 8.270 nan 0.000 0.433 237 M N -0.200 119.393 119.600 -0.012 0.000 2.476 237 M HA -0.055 4.425 4.480 -0.001 0.000 0.262 237 M C 1.741 178.055 176.300 0.024 0.000 1.079 237 M CA 0.916 56.209 55.300 -0.011 0.000 1.104 237 M CB 0.273 32.844 32.600 -0.049 0.000 1.409 237 M HN 0.179 nan 8.290 nan 0.000 0.467 238 S N 0.296 116.019 115.700 0.039 0.000 2.458 238 S HA 0.121 4.591 4.470 -0.001 0.000 0.223 238 S C 1.961 176.576 174.600 0.025 0.000 1.019 238 S CA 0.808 59.032 58.200 0.040 0.000 0.937 238 S CB 0.030 63.258 63.200 0.047 0.000 0.788 238 S HN 0.529 nan 8.310 nan 0.000 0.511 239 A N 1.275 124.109 122.820 0.024 0.000 2.119 239 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 239 A C 0.730 178.324 177.584 0.018 0.000 1.152 239 A CA 0.128 52.175 52.037 0.017 0.000 0.708 239 A CB -0.418 18.592 19.000 0.016 0.000 0.805 239 A HN 0.416 nan 8.150 nan 0.000 0.460 240 D N 0.702 121.118 120.400 0.027 0.000 2.586 240 D HA 0.035 4.675 4.640 -0.001 0.000 0.234 240 D C -0.593 175.736 176.300 0.049 0.000 1.132 240 D CA -0.689 53.336 54.000 0.042 0.000 0.860 240 D CB 0.907 41.745 40.800 0.063 0.000 1.159 240 D HN 0.155 nan 8.370 nan 0.000 0.490 241 P HA -0.236 nan 4.420 nan 0.000 0.213 241 P C 0.979 178.275 177.300 -0.007 0.000 1.170 241 P CA 1.595 64.650 63.100 -0.075 0.000 0.902 241 P CB -0.096 31.443 31.700 -0.268 0.000 0.789 242 Y N -0.286 120.119 120.300 0.175 0.000 2.243 242 Y HA 0.164 4.714 4.550 -0.001 0.000 0.293 242 Y C 1.921 177.981 175.900 0.268 0.000 1.124 242 Y CA 1.036 59.276 58.100 0.233 0.000 1.159 242 Y CB -0.817 37.741 38.460 0.163 0.000 1.008 242 Y HN 0.106 nan 8.280 nan 0.000 0.527 243 G N 0.611 109.614 108.800 0.337 0.000 2.248 243 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.263 243 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.263 243 G C 0.037 175.112 174.900 0.291 0.000 1.082 243 G CA 0.411 45.666 45.100 0.257 0.000 0.863 243 G HN 0.373 nan 8.290 nan 0.000 0.495 244 D N -0.058 120.500 120.400 0.263 0.000 2.346 244 D HA 0.078 4.718 4.640 -0.001 0.000 0.206 244 D C 2.336 178.656 176.300 0.033 0.000 1.001 244 D CA 0.924 55.073 54.000 0.248 0.000 0.871 244 D CB 0.095 41.057 40.800 0.269 0.000 0.943 244 D HN 0.398 nan 8.370 nan 0.000 0.518 245 S N 0.511 116.214 115.700 0.004 0.000 2.402 245 S HA -0.067 4.403 4.470 -0.001 0.000 0.229 245 S C 1.114 175.615 174.600 -0.165 0.000 1.021 245 S CA 0.728 58.867 58.200 -0.102 0.000 0.974 245 S CB -0.126 63.034 63.200 -0.067 0.000 0.800 245 S HN 0.435 nan 8.310 nan 0.000 0.484 246 M N -0.587 118.937 119.600 -0.126 0.000 2.331 246 M HA 0.416 4.895 4.480 -0.001 0.000 0.249 246 M C -1.260 175.037 176.300 -0.005 0.000 1.010 246 M CA -0.680 54.527 55.300 -0.154 0.000 0.939 246 M CB 0.629 33.198 32.600 -0.053 0.000 2.126 246 M HN 0.001 nan 8.290 nan 0.000 0.472 247 F N 1.060 121.112 119.950 0.171 0.000 2.735 247 F HA 0.756 5.283 4.527 -0.001 0.000 0.304 247 F C -1.018 174.947 175.800 0.274 0.000 1.119 247 F CA -1.321 56.786 58.000 0.178 0.000 1.280 247 F CB 0.017 39.112 39.000 0.159 0.000 0.994 247 F HN 0.504 nan 8.300 nan 0.000 0.520 248 F N 1.241 121.339 119.950 0.247 0.000 2.639 248 F HA 0.536 5.062 4.527 -0.001 0.000 0.320 248 F C -1.833 174.022 175.800 0.091 0.000 1.128 248 F CA -1.635 56.478 58.000 0.188 0.000 1.037 248 F CB 1.149 40.300 39.000 0.252 0.000 1.288 248 F HN 0.114 nan 8.300 nan 0.000 0.463 249 C N 7.733 126.723 119.300 -0.516 0.000 2.752 249 C HA 0.851 5.311 4.460 -0.001 0.000 0.360 249 C C -2.324 172.377 174.990 -0.483 0.000 1.081 249 C CA -0.552 58.274 59.018 -0.320 0.000 1.272 249 C CB 0.298 28.000 27.740 -0.062 0.000 1.754 249 C HN 0.768 nan 8.230 nan 0.000 0.483 250 L N 6.469 127.474 121.223 -0.364 0.000 2.409 250 L HA 0.793 5.133 4.340 -0.001 0.000 0.272 250 L C -0.050 176.727 176.870 -0.155 0.000 0.980 250 L CA -0.094 54.541 54.840 -0.341 0.000 0.826 250 L CB 1.826 43.609 42.059 -0.461 0.000 1.268 250 L HN 0.880 nan 8.230 nan 0.000 0.407 251 R N 2.186 122.598 120.500 -0.145 0.000 2.771 251 R HA 0.958 5.297 4.340 -0.001 0.000 0.274 251 R C -0.979 175.279 176.300 -0.070 0.000 0.987 251 R CA -1.108 54.954 56.100 -0.063 0.000 0.908 251 R CB 2.289 32.548 30.300 -0.069 0.000 1.213 251 R HN 0.490 nan 8.270 nan 0.000 0.468 252 R N 1.404 121.894 120.500 -0.016 0.000 2.745 252 R HA 0.143 4.483 4.340 -0.001 0.000 0.290 252 R C -1.634 174.692 176.300 0.043 0.000 1.260 252 R CA -0.313 55.781 56.100 -0.009 0.000 1.045 252 R CB 1.328 31.602 30.300 -0.044 0.000 1.257 252 R HN 0.983 nan 8.270 nan 0.000 0.400 253 E N 3.886 124.124 120.200 0.063 0.000 2.359 253 E HA 0.491 4.840 4.350 -0.001 0.000 0.266 253 E C -1.434 175.214 176.600 0.081 0.000 0.920 253 E CA -1.069 55.388 56.400 0.095 0.000 0.788 253 E CB 2.705 32.487 29.700 0.136 0.000 1.279 253 E HN 0.591 nan 8.360 nan 0.000 0.438 254 Q N 0.896 120.753 119.800 0.096 0.000 2.617 254 Q HA 0.522 4.862 4.340 -0.001 0.000 0.270 254 Q C -1.461 174.610 176.000 0.119 0.000 0.967 254 Q CA -1.115 54.746 55.803 0.096 0.000 0.887 254 Q CB 1.510 30.302 28.738 0.089 0.000 1.516 254 Q HN 0.614 nan 8.270 nan 0.000 0.395 255 L N -1.259 120.044 121.223 0.133 0.000 3.119 255 L HA 0.880 5.220 4.340 -0.001 0.000 0.283 255 L C -1.743 175.266 176.870 0.231 0.000 1.028 255 L CA -0.822 54.103 54.840 0.141 0.000 0.975 255 L CB 0.616 42.711 42.059 0.060 0.000 1.543 255 L HN 1.109 nan 8.230 nan 0.000 0.390 256 F N -1.139 118.821 119.950 0.016 0.000 2.741 256 F HA 0.913 5.440 4.527 -0.001 0.000 0.311 256 F C -0.929 174.874 175.800 0.006 0.000 1.149 256 F CA -0.627 57.377 58.000 0.007 0.000 0.930 256 F CB 1.012 40.011 39.000 -0.001 0.000 1.312 256 F HN 0.908 nan 8.300 nan 0.000 0.450 257 A N 2.496 125.434 122.820 0.195 0.000 2.302 257 A HA 0.595 4.915 4.320 -0.001 0.000 0.295 257 A C 0.794 178.391 177.584 0.021 0.000 1.235 257 A CA -0.336 51.751 52.037 0.083 0.000 0.876 257 A CB 0.718 19.904 19.000 0.310 0.000 1.133 257 A HN 0.932 nan 8.150 nan 0.000 0.533 258 R N 1.665 121.991 120.500 -0.290 0.000 2.055 258 R HA 0.122 4.461 4.340 -0.001 0.000 0.221 258 R C -0.213 175.739 176.300 -0.580 0.000 1.154 258 R CA 1.469 57.376 56.100 -0.323 0.000 0.975 258 R CB -0.134 29.994 30.300 -0.287 0.000 0.869 258 R HN 0.844 nan 8.270 nan 0.000 0.437 259 H N -1.751 117.018 119.070 -0.501 0.000 2.690 259 H HA 0.379 4.934 4.556 -0.001 0.000 0.368 259 H C -1.254 173.688 175.328 -0.645 0.000 1.150 259 H CA -0.602 54.982 56.048 -0.773 0.000 1.174 259 H CB 1.529 30.685 29.762 -1.011 0.000 1.684 259 H HN 0.010 nan 8.280 nan 0.000 0.538 260 F N 2.382 122.028 119.950 -0.507 0.000 2.404 260 F HA 0.275 4.801 4.527 -0.001 0.000 0.354 260 F C -0.436 175.239 175.800 -0.210 0.000 1.122 260 F CA -0.759 57.059 58.000 -0.303 0.000 1.080 260 F CB 1.121 40.034 39.000 -0.146 0.000 1.131 260 F HN 0.220 nan 8.300 nan 0.000 0.471 261 W N 1.567 123.088 121.300 0.369 0.000 2.967 261 W HA 0.350 5.009 4.660 -0.001 0.000 0.342 261 W C -0.618 176.067 176.519 0.277 0.000 1.162 261 W CA -1.124 56.397 57.345 0.294 0.000 1.085 261 W CB 1.275 30.897 29.460 0.271 0.000 1.460 261 W HN 0.410 nan 8.180 nan 0.000 0.584 262 N N 0.317 119.297 118.700 0.467 0.000 2.483 262 N HA 0.477 5.217 4.740 -0.001 0.000 0.285 262 N C -0.744 174.829 175.510 0.105 0.000 1.210 262 N CA -0.649 52.522 53.050 0.201 0.000 0.931 262 N CB 1.241 39.812 38.487 0.141 0.000 1.220 262 N HN -0.049 nan 8.380 nan 0.000 0.542 263 R N 0.905 121.396 120.500 -0.016 0.000 2.534 263 R HA 0.452 4.792 4.340 -0.001 0.000 0.301 263 R C -0.933 175.328 176.300 -0.066 0.000 0.961 263 R CA -0.628 55.445 56.100 -0.046 0.000 0.871 263 R CB 1.475 31.740 30.300 -0.059 0.000 1.170 263 R HN 0.592 nan 8.270 nan 0.000 0.446 264 A N 1.145 123.920 122.820 -0.073 0.000 2.351 264 A HA 0.727 5.047 4.320 -0.001 0.000 0.257 264 A C 0.476 178.018 177.584 -0.070 0.000 1.087 264 A CA 0.611 52.607 52.037 -0.067 0.000 0.798 264 A CB 0.506 19.464 19.000 -0.070 0.000 1.033 264 A HN 0.855 nan 8.150 nan 0.000 0.488 265 G N -0.394 108.369 108.800 -0.061 0.000 2.355 265 G HA2 0.462 4.422 3.960 -0.001 0.000 0.619 265 G HA3 0.462 4.422 3.960 -0.001 0.000 0.619 265 G C -0.248 174.621 174.900 -0.052 0.000 1.337 265 G CA -0.101 44.966 45.100 -0.056 0.000 0.993 265 G HN 1.980 nan 8.290 nan 0.000 0.599 266 T N -0.918 113.609 114.554 -0.045 0.000 2.909 266 T HA 0.608 4.957 4.350 -0.001 0.000 0.289 266 T C 0.837 175.511 174.700 -0.043 0.000 1.005 266 T CA -0.636 61.440 62.100 -0.040 0.000 1.084 266 T CB 1.077 69.927 68.868 -0.031 0.000 0.975 266 T HN 0.598 nan 8.240 nan 0.000 0.509 267 M N 3.346 122.920 119.600 -0.043 0.000 2.194 267 M HA 0.226 4.705 4.480 -0.001 0.000 0.347 267 M C 1.647 177.928 176.300 -0.031 0.000 1.439 267 M CA -0.378 54.895 55.300 -0.044 0.000 1.131 267 M CB 0.223 32.795 32.600 -0.046 0.000 1.733 267 M HN 1.091 nan 8.290 nan 0.000 0.467 268 G N 3.548 112.329 108.800 -0.031 0.000 2.453 268 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.215 268 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.215 268 G C 0.268 175.158 174.900 -0.017 0.000 1.201 268 G CA 0.311 45.397 45.100 -0.023 0.000 0.784 268 G HN 0.612 nan 8.290 nan 0.000 0.545 269 D N 1.104 121.492 120.400 -0.019 0.000 2.264 269 D HA 0.350 4.990 4.640 -0.001 0.000 0.250 269 D C -0.114 176.184 176.300 -0.003 0.000 1.113 269 D CA 0.188 54.182 54.000 -0.010 0.000 0.871 269 D CB 1.396 42.189 40.800 -0.012 0.000 1.167 269 D HN 0.001 nan 8.370 nan 0.000 0.447 270 T N 0.619 115.178 114.554 0.009 0.000 2.856 270 T HA 0.215 4.565 4.350 -0.001 0.000 0.292 270 T C 0.666 175.394 174.700 0.047 0.000 0.980 270 T CA -0.748 61.366 62.100 0.024 0.000 1.091 270 T CB 1.214 70.101 68.868 0.030 0.000 0.936 270 T HN 0.022 nan 8.240 nan 0.000 0.503 271 V N 5.927 125.882 119.914 0.068 0.000 2.485 271 V HA 0.117 4.236 4.120 -0.001 0.000 0.287 271 V C -1.831 174.384 176.094 0.202 0.000 1.022 271 V CA -1.414 60.958 62.300 0.121 0.000 1.067 271 V CB -0.349 31.535 31.823 0.101 0.000 0.967 271 V HN 0.754 nan 8.190 nan 0.000 0.479 272 P HA 0.022 nan 4.420 nan 0.000 0.260 272 P C 0.860 178.189 177.300 0.048 0.000 1.185 272 P CA 0.112 63.261 63.100 0.081 0.000 0.763 272 P CB 0.414 32.144 31.700 0.049 0.000 0.776 273 Q N 1.940 121.695 119.800 -0.076 0.000 2.197 273 Q HA -0.153 4.187 4.340 -0.001 0.000 0.207 273 Q C 1.509 177.285 176.000 -0.373 0.000 0.984 273 Q CA 2.031 57.616 55.803 -0.363 0.000 0.869 273 Q CB -0.396 28.198 28.738 -0.239 0.000 0.906 273 Q HN 0.596 nan 8.270 nan 0.000 0.426 274 S N -0.745 114.858 115.700 -0.161 0.000 2.727 274 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 274 S C 1.426 175.988 174.600 -0.063 0.000 0.963 274 S CA 0.201 58.336 58.200 -0.108 0.000 0.950 274 S CB -0.135 63.032 63.200 -0.054 0.000 0.779 274 S HN 0.286 nan 8.310 nan 0.000 0.532 275 L N 0.151 121.351 121.223 -0.039 0.000 2.766 275 L HA 0.432 4.771 4.340 -0.001 0.000 0.242 275 L C -0.113 176.881 176.870 0.207 0.000 1.136 275 L CA -0.468 54.429 54.840 0.095 0.000 0.933 275 L CB 0.168 42.326 42.059 0.166 0.000 1.241 275 L HN 0.605 nan 8.230 nan 0.000 0.522 276 Y N -3.028 117.279 120.300 0.011 0.000 2.750 276 Y HA 0.630 5.180 4.550 -0.001 0.000 0.335 276 Y C -1.352 174.554 175.900 0.010 0.000 1.252 276 Y CA -1.711 56.397 58.100 0.013 0.000 1.064 276 Y CB 0.743 39.213 38.460 0.017 0.000 1.321 276 Y HN -0.277 nan 8.280 nan 0.000 0.451 277 I N 2.454 123.148 120.570 0.207 0.000 2.362 277 I HA 0.356 4.526 4.170 -0.001 0.000 0.289 277 I C -0.093 176.149 176.117 0.210 0.000 0.994 277 I CA -1.565 59.790 61.300 0.092 0.000 1.158 277 I CB 1.284 39.324 38.000 0.068 0.000 1.315 277 I HN 0.546 nan 8.210 nan 0.000 0.451 278 K N 3.012 123.494 120.400 0.136 0.000 2.440 278 K HA 0.378 4.697 4.320 -0.001 0.000 0.270 278 K C 0.626 177.300 176.600 0.122 0.000 0.980 278 K CA 0.184 56.585 56.287 0.190 0.000 0.953 278 K CB 0.569 33.133 32.500 0.106 0.000 0.925 278 K HN 0.894 nan 8.250 nan 0.000 0.497 279 G N 0.327 109.192 108.800 0.109 0.000 3.212 279 G HA2 0.502 4.461 3.960 -0.001 0.000 0.188 279 G HA3 0.502 4.461 3.960 -0.001 0.000 0.188 279 G C -0.805 174.126 174.900 0.052 0.000 1.254 279 G CA -0.403 44.738 45.100 0.068 0.000 0.957 279 G HN 0.609 nan 8.290 nan 0.000 0.596 280 T N -3.432 111.145 114.554 0.039 0.000 2.907 280 T HA 0.702 5.051 4.350 -0.001 0.000 0.290 280 T C 0.871 175.586 174.700 0.025 0.000 1.066 280 T CA 0.501 62.619 62.100 0.030 0.000 1.012 280 T CB 1.240 70.123 68.868 0.024 0.000 1.184 280 T HN 2.306 nan 8.240 nan 0.000 0.522 281 G N 1.605 110.417 108.800 0.021 0.000 2.566 281 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.280 281 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.280 281 G C 1.001 175.910 174.900 0.016 0.000 1.225 281 G CA 1.175 46.285 45.100 0.017 0.000 0.966 281 G HN 1.563 nan 8.290 nan 0.000 0.560 282 M N -0.701 118.907 119.600 0.013 0.000 2.202 282 M HA 0.096 4.576 4.480 -0.001 0.000 0.262 282 M C 2.211 178.516 176.300 0.008 0.000 1.063 282 M CA 2.490 57.795 55.300 0.009 0.000 1.097 282 M CB -0.252 32.354 32.600 0.009 0.000 1.382 282 M HN 0.393 nan 8.290 nan 0.000 0.413 283 R N 0.802 121.311 120.500 0.014 0.000 2.328 283 R HA 0.195 4.535 4.340 -0.001 0.000 0.206 283 R C 1.976 178.293 176.300 0.027 0.000 0.990 283 R CA 0.376 56.485 56.100 0.014 0.000 1.085 283 R CB -0.221 30.091 30.300 0.021 0.000 0.998 283 R HN 0.613 nan 8.270 nan 0.000 0.484 284 A N -0.022 122.816 122.820 0.030 0.000 1.874 284 A HA -0.007 4.312 4.320 -0.001 0.000 0.214 284 A C 1.119 178.743 177.584 0.067 0.000 1.189 284 A CA 0.847 52.914 52.037 0.050 0.000 0.615 284 A CB 0.182 19.205 19.000 0.038 0.000 0.830 284 A HN 0.203 nan 8.150 nan 0.000 0.443 285 S N 0.456 116.174 115.700 0.030 0.000 2.482 285 S HA 0.557 5.026 4.470 -0.001 0.000 0.303 285 S C -2.838 171.723 174.600 -0.065 0.000 1.091 285 S CA -1.771 56.439 58.200 0.016 0.000 1.057 285 S CB 1.143 64.354 63.200 0.019 0.000 1.031 285 S HN 0.262 nan 8.310 nan 0.000 0.485 286 P HA 0.225 nan 4.420 nan 0.000 0.268 286 P C 0.517 177.739 177.300 -0.130 0.000 1.205 286 P CA -0.151 62.801 63.100 -0.247 0.000 0.771 286 P CB 0.340 31.763 31.700 -0.462 0.000 0.858 287 G N 1.528 110.266 108.800 -0.104 0.000 2.546 287 G HA2 0.169 4.129 3.960 -0.001 0.000 0.239 287 G HA3 0.169 4.129 3.960 -0.001 0.000 0.239 287 G C -0.236 174.607 174.900 -0.095 0.000 1.476 287 G CA -0.425 44.631 45.100 -0.072 0.000 1.064 287 G HN 0.594 nan 8.290 nan 0.000 0.561 288 S N -1.952 113.687 115.700 -0.102 0.000 2.549 288 S HA 0.219 4.689 4.470 -0.001 0.000 0.279 288 S C 0.282 174.705 174.600 -0.294 0.000 1.321 288 S CA -0.609 57.492 58.200 -0.164 0.000 1.054 288 S CB 0.114 63.224 63.200 -0.150 0.000 0.899 288 S HN 0.508 nan 8.310 nan 0.000 0.497 289 C N 5.060 124.160 119.300 -0.332 0.000 2.859 289 C HA 0.372 4.832 4.460 -0.001 0.000 0.256 289 C C -0.369 174.307 174.990 -0.523 0.000 1.660 289 C CA -0.673 58.069 59.018 -0.460 0.000 1.755 289 C CB -1.127 26.526 27.740 -0.144 0.000 3.127 289 C HN 0.633 nan 8.230 nan 0.000 0.494 290 V N 1.834 121.421 119.914 -0.545 0.000 2.293 290 V HA 0.370 4.489 4.120 -0.001 0.000 0.275 290 V C -0.745 175.149 176.094 -0.333 0.000 1.021 290 V CA -0.338 61.780 62.300 -0.304 0.000 0.815 290 V CB -0.172 31.559 31.823 -0.153 0.000 1.025 290 V HN 0.448 nan 8.190 nan 0.000 0.448 291 Y N 2.178 122.497 120.300 0.033 0.000 2.387 291 Y HA 0.706 5.256 4.550 -0.001 0.000 0.330 291 Y C 0.677 176.616 175.900 0.065 0.000 1.133 291 Y CA -0.655 57.478 58.100 0.056 0.000 1.152 291 Y CB 2.121 40.581 38.460 0.001 0.000 1.215 291 Y HN 0.619 nan 8.280 nan 0.000 0.466 292 S N 2.515 118.388 115.700 0.288 0.000 2.649 292 S HA 0.536 5.005 4.470 -0.001 0.000 0.274 292 S C -3.362 171.388 174.600 0.249 0.000 1.176 292 S CA -1.430 56.908 58.200 0.230 0.000 0.988 292 S CB 2.182 65.546 63.200 0.274 0.000 1.071 292 S HN 0.395 nan 8.310 nan 0.000 0.478 293 P HA 0.389 nan 4.420 nan 0.000 0.284 293 P C -0.317 176.974 177.300 -0.015 0.000 1.258 293 P CA -0.454 62.681 63.100 0.058 0.000 0.824 293 P CB 1.416 33.129 31.700 0.021 0.000 1.038 294 S N 2.669 118.317 115.700 -0.086 0.000 2.523 294 S HA 0.404 4.873 4.470 -0.001 0.000 0.275 294 S C -1.952 172.548 174.600 -0.167 0.000 1.281 294 S CA -1.169 57.002 58.200 -0.048 0.000 1.050 294 S CB 0.103 63.280 63.200 -0.039 0.000 0.937 294 S HN 0.353 nan 8.310 nan 0.000 0.492 295 P HA 0.392 nan 4.420 nan 0.000 0.277 295 P C -0.522 176.630 177.300 -0.246 0.000 1.276 295 P CA -0.509 62.470 63.100 -0.201 0.000 0.788 295 P CB 0.931 32.554 31.700 -0.129 0.000 1.114 296 S N -1.374 114.139 115.700 -0.312 0.000 2.596 296 S HA 0.480 4.949 4.470 -0.001 0.000 0.305 296 S C -0.810 173.641 174.600 -0.248 0.000 1.086 296 S CA -0.611 57.361 58.200 -0.380 0.000 0.909 296 S CB -0.221 62.488 63.200 -0.818 0.000 1.106 296 S HN 0.679 nan 8.310 nan 0.000 0.450 297 G N 2.655 111.449 108.800 -0.011 0.000 2.325 297 G HA2 0.518 4.477 3.960 -0.001 0.000 0.298 297 G HA3 0.518 4.477 3.960 -0.001 0.000 0.298 297 G C 0.532 175.552 174.900 0.200 0.000 1.134 297 G CA -0.008 45.166 45.100 0.123 0.000 0.876 297 G HN 0.807 nan 8.290 nan 0.000 0.452 298 S N 1.559 117.445 115.700 0.310 0.000 2.373 298 S HA 0.150 4.620 4.470 -0.001 0.000 0.219 298 S C 1.082 175.779 174.600 0.162 0.000 1.377 298 S CA -0.375 58.005 58.200 0.300 0.000 1.021 298 S CB -0.230 63.088 63.200 0.195 0.000 0.777 298 S HN 0.400 nan 8.310 nan 0.000 0.463 299 I N 1.144 121.776 120.570 0.103 0.000 2.683 299 I HA 0.112 4.281 4.170 -0.001 0.000 0.286 299 I C -0.047 176.110 176.117 0.068 0.000 1.175 299 I CA 0.200 61.542 61.300 0.070 0.000 1.429 299 I CB 0.719 38.742 38.000 0.038 0.000 1.371 299 I HN 0.202 nan 8.210 nan 0.000 0.569 300 V N 6.798 126.750 119.914 0.063 0.000 2.370 300 V HA 0.569 4.688 4.120 -0.001 0.000 0.283 300 V C -0.143 175.976 176.094 0.042 0.000 1.023 300 V CA 0.128 62.463 62.300 0.058 0.000 0.857 300 V CB 1.616 33.478 31.823 0.065 0.000 0.985 300 V HN 0.854 nan 8.190 nan 0.000 0.443 301 T N 3.000 117.574 114.554 0.035 0.000 2.916 301 T HA 0.401 4.750 4.350 -0.001 0.000 0.292 301 T C 1.127 175.840 174.700 0.021 0.000 1.055 301 T CA 0.144 62.259 62.100 0.025 0.000 1.009 301 T CB 1.943 70.822 68.868 0.018 0.000 1.118 301 T HN 1.039 nan 8.240 nan 0.000 0.497 302 S N 1.472 117.182 115.700 0.016 0.000 2.428 302 S HA -0.046 4.424 4.470 -0.001 0.000 0.230 302 S C 1.259 175.863 174.600 0.008 0.000 1.014 302 S CA 0.849 59.057 58.200 0.014 0.000 0.957 302 S CB -0.337 62.869 63.200 0.010 0.000 0.784 302 S HN 0.770 nan 8.310 nan 0.000 0.499 303 D N 2.550 122.953 120.400 0.006 0.000 2.182 303 D HA -0.073 4.567 4.640 -0.001 0.000 0.201 303 D C 1.597 177.897 176.300 0.001 0.000 0.986 303 D CA 1.631 55.633 54.000 0.002 0.000 0.847 303 D CB -0.314 40.487 40.800 0.002 0.000 0.942 303 D HN 0.699 nan 8.370 nan 0.000 0.467 304 S N -0.313 115.388 115.700 0.002 0.000 2.561 304 S HA 0.158 4.627 4.470 -0.001 0.000 0.245 304 S C 0.493 175.083 174.600 -0.017 0.000 1.001 304 S CA -0.633 57.565 58.200 -0.005 0.000 1.002 304 S CB 0.555 63.755 63.200 0.001 0.000 0.805 304 S HN -0.097 nan 8.310 nan 0.000 0.458 305 Q N 0.968 120.760 119.800 -0.014 0.000 2.352 305 Q HA 0.469 4.808 4.340 -0.001 0.000 0.260 305 Q C 0.356 176.311 176.000 -0.076 0.000 0.976 305 Q CA -0.223 55.564 55.803 -0.027 0.000 0.881 305 Q CB 1.133 29.877 28.738 0.009 0.000 1.235 305 Q HN 0.388 nan 8.270 nan 0.000 0.419 306 L N 2.762 123.854 121.223 -0.217 0.000 2.664 306 L HA 0.415 4.755 4.340 -0.001 0.000 0.233 306 L C -0.706 175.937 176.870 -0.378 0.000 1.113 306 L CA 0.414 55.044 54.840 -0.351 0.000 0.896 306 L CB 0.264 41.951 42.059 -0.619 0.000 1.163 306 L HN 0.614 nan 8.230 nan 0.000 0.497 307 F N -1.099 118.911 119.950 0.099 0.000 2.629 307 F HA 0.316 4.843 4.527 -0.001 0.000 0.386 307 F C 1.383 177.164 175.800 -0.031 0.000 1.135 307 F CA -0.833 57.204 58.000 0.061 0.000 1.116 307 F CB 0.358 39.374 39.000 0.027 0.000 1.426 307 F HN -0.162 nan 8.300 nan 0.000 0.501 308 N N -0.597 118.203 118.700 0.167 0.000 2.778 308 N HA -0.223 4.516 4.740 -0.001 0.000 0.249 308 N C -1.124 174.336 175.510 -0.084 0.000 1.069 308 N CA 0.697 53.751 53.050 0.006 0.000 0.831 308 N CB -0.749 37.745 38.487 0.012 0.000 1.142 308 N HN 0.390 nan 8.380 nan 0.000 0.573 309 K N 0.275 120.580 120.400 -0.158 0.000 2.318 309 K HA 0.502 4.822 4.320 -0.001 0.000 0.249 309 K C -2.592 173.636 176.600 -0.619 0.000 0.942 309 K CA -1.648 54.424 56.287 -0.359 0.000 0.808 309 K CB 2.311 34.559 32.500 -0.420 0.000 1.189 309 K HN -0.138 nan 8.250 nan 0.000 0.428 310 P HA 0.244 nan 4.420 nan 0.000 0.282 310 P C -1.408 175.152 177.300 -1.233 0.000 1.259 310 P CA -0.430 62.150 63.100 -0.866 0.000 0.826 310 P CB 0.788 32.008 31.700 -0.801 0.000 1.064 311 Y N -0.655 119.160 120.300 -0.808 0.000 2.457 311 Y HA 0.385 4.934 4.550 -0.001 0.000 0.343 311 Y C -0.589 174.871 175.900 -0.733 0.000 0.994 311 Y CA -0.565 57.181 58.100 -0.590 0.000 1.031 311 Y CB 1.909 40.313 38.460 -0.093 0.000 1.246 311 Y HN 0.354 nan 8.280 nan 0.000 0.449 312 W N 4.436 125.869 121.300 0.221 0.000 2.475 312 W HA 0.636 5.296 4.660 -0.001 0.000 0.317 312 W C -1.068 175.599 176.519 0.247 0.000 1.046 312 W CA -0.918 56.520 57.345 0.155 0.000 1.215 312 W CB 0.993 30.546 29.460 0.154 0.000 1.335 312 W HN 0.259 nan 8.180 nan 0.000 0.471 313 L N 5.556 126.978 121.223 0.332 0.000 2.387 313 L HA 0.144 4.484 4.340 -0.001 0.000 0.267 313 L C 1.744 178.771 176.870 0.262 0.000 1.197 313 L CA -0.668 54.343 54.840 0.285 0.000 1.070 313 L CB -0.720 41.382 42.059 0.072 0.000 1.349 313 L HN 0.657 nan 8.230 nan 0.000 0.422 314 H N 1.583 120.788 119.070 0.224 0.000 2.267 314 H HA -0.027 4.529 4.556 -0.001 0.000 0.297 314 H C -0.038 175.365 175.328 0.125 0.000 1.080 314 H CA 0.858 57.008 56.048 0.169 0.000 1.278 314 H CB -0.068 29.791 29.762 0.162 0.000 1.365 314 H HN 0.396 nan 8.280 nan 0.000 0.489 315 K N 0.422 120.408 120.400 -0.690 0.000 2.695 315 K HA 0.575 4.894 4.320 -0.001 0.000 0.255 315 K C -0.783 175.611 176.600 -0.342 0.000 1.016 315 K CA -0.006 56.066 56.287 -0.359 0.000 0.928 315 K CB 2.782 35.178 32.500 -0.173 0.000 1.235 315 K HN 0.472 nan 8.250 nan 0.000 0.467 316 A N 1.782 124.529 122.820 -0.122 0.000 2.521 316 A HA -0.075 4.244 4.320 -0.001 0.000 0.237 316 A C 1.252 178.856 177.584 0.034 0.000 1.087 316 A CA 0.453 52.503 52.037 0.021 0.000 0.777 316 A CB 0.249 19.311 19.000 0.103 0.000 1.035 316 A HN 0.874 nan 8.150 nan 0.000 0.510 317 Q N 0.905 120.759 119.800 0.090 0.000 2.163 317 Q HA 0.247 4.586 4.340 -0.001 0.000 0.198 317 Q C 1.086 177.107 176.000 0.035 0.000 0.954 317 Q CA 1.270 57.108 55.803 0.058 0.000 0.851 317 Q CB -0.702 28.075 28.738 0.065 0.000 0.928 317 Q HN 0.815 nan 8.270 nan 0.000 0.459 318 G N -0.576 108.275 108.800 0.084 0.000 2.504 318 G HA2 0.140 4.100 3.960 -0.001 0.000 0.257 318 G HA3 0.140 4.100 3.960 -0.001 0.000 0.257 318 G C -0.169 174.761 174.900 0.050 0.000 1.451 318 G CA -0.043 45.085 45.100 0.047 0.000 1.059 318 G HN 0.439 nan 8.290 nan 0.000 0.550 319 H N -1.117 118.068 119.070 0.190 0.000 2.520 319 H HA 0.113 4.668 4.556 -0.001 0.000 0.279 319 H C 0.669 176.136 175.328 0.232 0.000 0.990 319 H CA -0.175 55.994 56.048 0.202 0.000 1.288 319 H CB 0.442 30.347 29.762 0.238 0.000 1.446 319 H HN 0.234 nan 8.280 nan 0.000 0.538 320 N N 1.424 120.368 118.700 0.408 0.000 2.422 320 N HA -0.072 4.668 4.740 -0.001 0.000 0.264 320 N C -0.764 174.864 175.510 0.195 0.000 1.063 320 N CA 0.087 53.356 53.050 0.364 0.000 0.959 320 N CB 0.455 39.244 38.487 0.505 0.000 1.087 320 N HN 0.234 nan 8.380 nan 0.000 0.483 321 N N 2.965 121.682 118.700 0.027 0.000 3.209 321 N HA 0.143 4.882 4.740 -0.001 0.000 0.309 321 N C 0.497 175.798 175.510 -0.347 0.000 1.384 321 N CA 0.373 53.356 53.050 -0.110 0.000 1.173 321 N CB -0.470 37.978 38.487 -0.065 0.000 1.460 321 N HN 0.863 nan 8.380 nan 0.000 0.534 322 G N 0.037 108.346 108.800 -0.817 0.000 2.159 322 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.256 322 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.256 322 G C 0.098 174.656 174.900 -0.571 0.000 0.977 322 G CA 0.198 44.536 45.100 -1.270 0.000 0.652 322 G HN 0.317 nan 8.290 nan 0.000 0.531 323 V N 1.022 120.705 119.914 -0.385 0.000 2.479 323 V HA 0.244 4.364 4.120 -0.001 0.000 0.281 323 V C 1.192 177.060 176.094 -0.377 0.000 1.031 323 V CA -0.017 62.021 62.300 -0.437 0.000 1.038 323 V CB 1.037 32.430 31.823 -0.718 0.000 0.981 323 V HN 0.426 nan 8.190 nan 0.000 0.478 324 C N 6.038 125.217 119.300 -0.201 0.000 2.158 324 C HA 0.295 4.754 4.460 -0.001 0.000 0.350 324 C C 0.350 175.344 174.990 0.007 0.000 1.064 324 C CA -1.317 57.711 59.018 0.016 0.000 1.507 324 C CB -1.666 26.150 27.740 0.126 0.000 1.934 324 C HN 0.862 nan 8.230 nan 0.000 0.479 325 W N 2.204 123.650 121.300 0.244 0.000 2.181 325 W HA 0.302 4.961 4.660 -0.001 0.000 0.335 325 W C 1.181 177.870 176.519 0.284 0.000 1.310 325 W CA 0.285 57.755 57.345 0.209 0.000 1.226 325 W CB -0.061 29.528 29.460 0.215 0.000 1.155 325 W HN 0.819 nan 8.180 nan 0.000 0.565 326 H N 0.389 119.650 119.070 0.317 0.000 3.237 326 H HA -0.248 4.308 4.556 -0.001 0.000 0.231 326 H C 0.240 175.651 175.328 0.139 0.000 1.148 326 H CA 1.015 57.169 56.048 0.177 0.000 1.155 326 H CB -1.895 27.969 29.762 0.170 0.000 1.210 326 H HN 0.537 nan 8.280 nan 0.000 0.317 327 N N 0.177 119.007 118.700 0.216 0.000 2.714 327 N HA -0.209 4.530 4.740 -0.001 0.000 0.253 327 N C -0.221 175.329 175.510 0.066 0.000 1.024 327 N CA 1.502 54.624 53.050 0.121 0.000 0.726 327 N CB -0.650 37.883 38.487 0.077 0.000 0.908 327 N HN 0.742 nan 8.380 nan 0.000 0.542 328 Q N -0.737 119.131 119.800 0.112 0.000 2.528 328 Q HA 0.798 5.138 4.340 -0.001 0.000 0.289 328 Q C -1.186 174.844 176.000 0.051 0.000 1.091 328 Q CA -0.891 54.937 55.803 0.042 0.000 0.797 328 Q CB 2.393 31.223 28.738 0.153 0.000 1.466 328 Q HN 0.237 nan 8.270 nan 0.000 0.436 329 L N 0.845 122.018 121.223 -0.083 0.000 2.592 329 L HA 0.522 4.861 4.340 -0.001 0.000 0.258 329 L C -2.133 174.646 176.870 -0.151 0.000 0.926 329 L CA -0.124 54.728 54.840 0.021 0.000 0.885 329 L CB 1.693 43.732 42.059 -0.034 0.000 1.380 329 L HN 0.494 nan 8.230 nan 0.000 0.415 330 F N 4.441 124.332 119.950 -0.098 0.000 2.449 330 F HA 0.677 5.203 4.527 -0.001 0.000 0.342 330 F C -0.187 175.588 175.800 -0.041 0.000 1.127 330 F CA -0.836 57.075 58.000 -0.148 0.000 0.975 330 F CB 2.078 40.910 39.000 -0.281 0.000 1.146 330 F HN 0.092 nan 8.300 nan 0.000 0.444 331 V N 2.906 122.929 119.914 0.182 0.000 2.334 331 V HA 0.402 4.522 4.120 -0.001 0.000 0.281 331 V C -0.255 175.977 176.094 0.230 0.000 1.016 331 V CA -0.622 61.827 62.300 0.248 0.000 0.832 331 V CB 1.365 33.382 31.823 0.323 0.000 0.999 331 V HN 0.767 nan 8.190 nan 0.000 0.439 332 T N 4.847 119.511 114.554 0.184 0.000 2.767 332 T HA 0.684 5.034 4.350 -0.001 0.000 0.284 332 T C -0.264 174.567 174.700 0.219 0.000 0.973 332 T CA -0.356 61.838 62.100 0.158 0.000 0.996 332 T CB 1.564 70.504 68.868 0.121 0.000 0.927 332 T HN 0.355 nan 8.240 nan 0.000 0.456 333 V N 3.391 123.423 119.914 0.197 0.000 2.925 333 V HA 0.707 4.827 4.120 -0.001 0.000 0.311 333 V C -0.803 175.407 176.094 0.194 0.000 1.104 333 V CA -0.780 61.664 62.300 0.241 0.000 0.954 333 V CB 2.499 34.458 31.823 0.227 0.000 1.022 333 V HN 0.690 nan 8.190 nan 0.000 0.427 334 V N 2.487 122.541 119.914 0.233 0.000 2.612 334 V HA 0.555 4.674 4.120 -0.001 0.000 0.301 334 V C -1.515 174.724 176.094 0.242 0.000 1.059 334 V CA -0.402 61.973 62.300 0.124 0.000 0.886 334 V CB 1.956 33.763 31.823 -0.028 0.000 1.007 334 V HN 1.020 nan 8.190 nan 0.000 0.426 335 D N 2.474 122.989 120.400 0.191 0.000 2.479 335 D HA 0.373 5.012 4.640 -0.001 0.000 0.246 335 D C 0.664 177.003 176.300 0.065 0.000 1.336 335 D CA 0.178 54.316 54.000 0.231 0.000 0.967 335 D CB 2.026 42.998 40.800 0.287 0.000 1.275 335 D HN 0.601 nan 8.370 nan 0.000 0.577 336 T N -0.482 114.082 114.554 0.017 0.000 3.122 336 T HA 0.021 4.371 4.350 -0.001 0.000 0.250 336 T C 1.447 176.129 174.700 -0.031 0.000 1.067 336 T CA 0.580 62.597 62.100 -0.138 0.000 0.966 336 T CB -0.177 68.575 68.868 -0.193 0.000 1.002 336 T HN 0.322 nan 8.240 nan 0.000 0.542 337 T N -0.100 114.482 114.554 0.047 0.000 3.160 337 T HA 0.200 4.549 4.350 -0.001 0.000 0.257 337 T C 0.932 175.658 174.700 0.044 0.000 1.147 337 T CA -0.215 61.922 62.100 0.060 0.000 1.064 337 T CB -0.361 68.556 68.868 0.081 0.000 0.949 337 T HN 0.399 nan 8.240 nan 0.000 0.526 338 R N 1.275 121.792 120.500 0.028 0.000 2.653 338 R HA 0.271 4.611 4.340 -0.001 0.000 0.269 338 R C 0.330 176.670 176.300 0.067 0.000 1.603 338 R CA -0.016 56.107 56.100 0.039 0.000 1.671 338 R CB 0.812 31.125 30.300 0.022 0.000 1.300 338 R HN 0.421 nan 8.270 nan 0.000 0.668 339 S N -1.566 114.133 115.700 -0.002 0.000 2.575 339 S HA 0.002 4.471 4.470 -0.001 0.000 0.237 339 S C 0.706 175.213 174.600 -0.156 0.000 0.975 339 S CA -0.565 57.556 58.200 -0.131 0.000 0.960 339 S CB 0.166 63.277 63.200 -0.148 0.000 0.822 339 S HN 0.293 nan 8.310 nan 0.000 0.472 340 T N 1.932 116.470 114.554 -0.026 0.000 2.902 340 T HA 0.202 4.552 4.350 -0.001 0.000 0.301 340 T C -0.295 174.394 174.700 -0.018 0.000 1.012 340 T CA -0.312 61.782 62.100 -0.010 0.000 1.151 340 T CB -0.173 68.712 68.868 0.028 0.000 0.946 340 T HN 0.449 nan 8.240 nan 0.000 0.542 341 N N 2.583 121.257 118.700 -0.043 0.000 2.444 341 N HA 0.363 5.103 4.740 -0.001 0.000 0.262 341 N C -0.234 175.281 175.510 0.008 0.000 0.974 341 N CA -0.760 52.270 53.050 -0.033 0.000 0.933 341 N CB 1.082 39.509 38.487 -0.100 0.000 1.137 341 N HN 0.511 nan 8.380 nan 0.000 0.498 342 L N 1.592 122.837 121.223 0.036 0.000 2.483 342 L HA 0.118 4.457 4.340 -0.001 0.000 0.276 342 L C 0.507 177.395 176.870 0.030 0.000 1.213 342 L CA 0.291 55.151 54.840 0.033 0.000 0.843 342 L CB 0.078 42.159 42.059 0.037 0.000 1.107 342 L HN 0.437 nan 8.230 nan 0.000 0.487 343 T N 3.773 118.350 114.554 0.038 0.000 2.786 343 T HA 0.601 4.950 4.350 -0.001 0.000 0.283 343 T C -0.281 174.463 174.700 0.073 0.000 0.992 343 T CA -0.398 61.734 62.100 0.054 0.000 0.954 343 T CB 1.117 70.013 68.868 0.045 0.000 0.934 343 T HN 0.169 nan 8.240 nan 0.000 0.440 344 I N 2.787 123.424 120.570 0.111 0.000 2.740 344 I HA 0.708 4.878 4.170 -0.001 0.000 0.303 344 I C 0.106 176.349 176.117 0.210 0.000 1.044 344 I CA -1.535 59.838 61.300 0.123 0.000 1.064 344 I CB 1.387 39.435 38.000 0.081 0.000 1.249 344 I HN 0.883 nan 8.210 nan 0.000 0.433 345 C N 2.106 121.528 119.300 0.203 0.000 3.046 345 C HA 0.927 5.386 4.460 -0.001 0.000 0.388 345 C C -0.408 174.733 174.990 0.252 0.000 1.041 345 C CA -0.768 58.421 59.018 0.285 0.000 1.241 345 C CB 0.568 28.469 27.740 0.267 0.000 1.638 345 C HN 1.095 nan 8.230 nan 0.000 0.539 346 A N 2.564 125.530 122.820 0.245 0.000 2.384 346 A HA 0.991 5.310 4.320 -0.001 0.000 0.312 346 A C 0.096 177.699 177.584 0.031 0.000 1.113 346 A CA 0.087 52.199 52.037 0.124 0.000 0.779 346 A CB 1.351 20.386 19.000 0.059 0.000 1.307 346 A HN 2.161 nan 8.150 nan 0.000 0.436 347 S N 0.026 115.631 115.700 -0.158 0.000 2.646 347 S HA 0.422 4.891 4.470 -0.001 0.000 0.276 347 S C 0.716 175.167 174.600 -0.249 0.000 1.222 347 S CA 0.269 58.188 58.200 -0.467 0.000 1.014 347 S CB 1.092 63.874 63.200 -0.696 0.000 0.991 347 S HN 0.613 nan 8.310 nan 0.000 0.533 348 T N 1.117 115.514 114.554 -0.262 0.000 2.896 348 T HA 0.017 4.367 4.350 -0.001 0.000 0.263 348 T C 0.533 175.159 174.700 -0.123 0.000 1.050 348 T CA 0.981 62.998 62.100 -0.137 0.000 1.140 348 T CB -0.198 68.603 68.868 -0.112 0.000 0.877 348 T HN 0.569 nan 8.240 nan 0.000 0.457 349 Q N 1.106 120.807 119.800 -0.164 0.000 2.299 349 Q HA 0.336 4.675 4.340 -0.001 0.000 0.246 349 Q C 1.294 177.235 176.000 -0.097 0.000 0.935 349 Q CA -0.065 55.670 55.803 -0.113 0.000 0.887 349 Q CB 1.345 30.015 28.738 -0.112 0.000 1.223 349 Q HN 0.137 nan 8.270 nan 0.000 0.439 350 S N 2.280 117.944 115.700 -0.060 0.000 2.345 350 S HA -0.039 4.430 4.470 -0.001 0.000 0.219 350 S C -0.821 173.757 174.600 -0.035 0.000 1.031 350 S CA 0.725 58.898 58.200 -0.044 0.000 0.984 350 S CB -0.743 62.440 63.200 -0.029 0.000 0.874 350 S HN 0.496 nan 8.310 nan 0.000 0.451 351 P HA 0.097 nan 4.420 nan 0.000 0.223 351 P C -0.239 177.056 177.300 -0.009 0.000 1.144 351 P CA 0.616 63.708 63.100 -0.014 0.000 0.783 351 P CB -0.096 31.599 31.700 -0.009 0.000 0.771 352 V N -1.302 118.594 119.914 -0.029 0.000 5.357 352 V HA -0.109 4.011 4.120 -0.001 0.000 0.346 352 V C -1.963 174.146 176.094 0.026 0.000 0.613 352 V CA -0.955 61.335 62.300 -0.017 0.000 1.319 352 V CB -2.358 29.478 31.823 0.022 0.000 1.571 352 V HN 0.294 nan 8.190 nan 0.000 0.485 353 P HA 0.062 nan 4.420 nan 0.000 0.264 353 P C 1.163 178.522 177.300 0.099 0.000 1.173 353 P CA 0.980 64.109 63.100 0.048 0.000 0.761 353 P CB 0.752 32.472 31.700 0.033 0.000 0.794 354 G N 1.070 109.918 108.800 0.080 0.000 3.088 354 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.212 354 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.212 354 G C 0.508 175.470 174.900 0.104 0.000 1.173 354 G CA 0.180 45.333 45.100 0.088 0.000 0.779 354 G HN 0.565 nan 8.290 nan 0.000 0.540 355 Q N 0.015 119.885 119.800 0.115 0.000 2.331 355 Q HA 0.459 4.798 4.340 -0.001 0.000 0.267 355 Q C -1.387 174.724 176.000 0.185 0.000 1.006 355 Q CA -1.141 54.737 55.803 0.125 0.000 0.818 355 Q CB 1.173 29.959 28.738 0.080 0.000 1.276 355 Q HN 0.228 nan 8.270 nan 0.000 0.450 356 Y N 3.013 123.359 120.300 0.077 0.000 2.425 356 Y HA 0.407 4.957 4.550 -0.001 0.000 0.331 356 Y C -0.846 175.111 175.900 0.095 0.000 1.157 356 Y CA 0.427 58.579 58.100 0.088 0.000 1.372 356 Y CB 0.887 39.353 38.460 0.010 0.000 1.253 356 Y HN 0.683 nan 8.280 nan 0.000 0.536 357 D N 4.567 124.567 120.400 -0.667 0.000 2.470 357 D HA 0.309 4.949 4.640 -0.001 0.000 0.233 357 D C 0.327 176.317 176.300 -0.516 0.000 1.372 357 D CA 0.192 53.890 54.000 -0.503 0.000 0.994 357 D CB 1.168 41.886 40.800 -0.136 0.000 1.377 357 D HN 0.724 nan 8.370 nan 0.000 0.586 358 A N 2.492 124.928 122.820 -0.640 0.000 1.940 358 A HA -0.246 4.073 4.320 -0.001 0.000 0.221 358 A C 2.025 179.592 177.584 -0.027 0.000 1.190 358 A CA 2.787 54.663 52.037 -0.269 0.000 0.647 358 A CB -1.032 17.915 19.000 -0.089 0.000 0.821 358 A HN 0.692 nan 8.150 nan 0.000 0.457 359 T N -2.186 112.347 114.554 -0.035 0.000 2.962 359 T HA -0.067 4.283 4.350 -0.001 0.000 0.270 359 T C 1.312 176.028 174.700 0.027 0.000 1.088 359 T CA 1.536 63.639 62.100 0.004 0.000 1.127 359 T CB -0.363 68.496 68.868 -0.015 0.000 0.883 359 T HN 0.596 nan 8.240 nan 0.000 0.493 360 K N 0.290 120.723 120.400 0.055 0.000 2.437 360 K HA 0.296 4.615 4.320 -0.001 0.000 0.198 360 K C -0.872 175.619 176.600 -0.180 0.000 1.024 360 K CA -0.144 56.114 56.287 -0.048 0.000 1.148 360 K CB 0.082 32.513 32.500 -0.114 0.000 0.860 360 K HN 0.361 nan 8.250 nan 0.000 0.515 361 F N 0.941 120.868 119.950 -0.039 0.000 2.556 361 F HA 0.348 4.875 4.527 -0.001 0.000 0.314 361 F C -0.079 175.729 175.800 0.013 0.000 1.106 361 F CA -1.056 56.949 58.000 0.009 0.000 0.911 361 F CB 1.674 40.690 39.000 0.026 0.000 1.190 361 F HN -0.365 nan 8.300 nan 0.000 0.448 362 K N 2.128 122.648 120.400 0.201 0.000 2.213 362 K HA 0.422 4.742 4.320 -0.001 0.000 0.270 362 K C -0.817 175.852 176.600 0.115 0.000 1.002 362 K CA -0.948 55.395 56.287 0.094 0.000 0.868 362 K CB 1.551 34.118 32.500 0.113 0.000 1.093 362 K HN 0.478 nan 8.250 nan 0.000 0.454 363 Q N 2.362 122.130 119.800 -0.053 0.000 2.314 363 Q HA 0.300 4.639 4.340 -0.001 0.000 0.259 363 Q C -1.570 174.329 176.000 -0.168 0.000 0.951 363 Q CA -0.131 55.672 55.803 0.001 0.000 0.909 363 Q CB 0.702 29.444 28.738 0.008 0.000 1.236 363 Q HN 0.355 nan 8.270 nan 0.000 0.444 364 Y N -0.039 120.287 120.300 0.044 0.000 2.549 364 Y HA 0.679 5.229 4.550 -0.001 0.000 0.339 364 Y C -0.053 175.843 175.900 -0.008 0.000 1.053 364 Y CA -0.941 57.170 58.100 0.019 0.000 1.105 364 Y CB 2.426 40.894 38.460 0.014 0.000 1.258 364 Y HN 0.436 nan 8.280 nan 0.000 0.478 365 S N 2.136 117.904 115.700 0.113 0.000 2.594 365 S HA 0.710 5.179 4.470 -0.001 0.000 0.296 365 S C -1.303 173.260 174.600 -0.061 0.000 1.124 365 S CA -0.746 57.445 58.200 -0.016 0.000 1.011 365 S CB 0.326 63.452 63.200 -0.124 0.000 1.016 365 S HN 0.526 nan 8.310 nan 0.000 0.485 366 R N 2.767 123.247 120.500 -0.033 0.000 2.686 366 R HA 0.421 4.760 4.340 -0.001 0.000 0.283 366 R C -1.104 175.223 176.300 0.045 0.000 0.978 366 R CA -0.642 55.447 56.100 -0.018 0.000 0.897 366 R CB 1.408 31.708 30.300 0.000 0.000 1.192 366 R HN 0.868 nan 8.270 nan 0.000 0.457 367 H N 0.985 120.008 119.070 -0.078 0.000 2.572 367 H HA 0.583 5.139 4.556 -0.001 0.000 0.359 367 H C -0.958 174.364 175.328 -0.009 0.000 1.134 367 H CA -0.841 55.180 56.048 -0.045 0.000 1.187 367 H CB 1.930 31.660 29.762 -0.052 0.000 1.597 367 H HN 0.181 nan 8.280 nan 0.000 0.524 368 V N 3.156 122.919 119.914 -0.253 0.000 2.881 368 V HA 0.274 4.393 4.120 -0.001 0.000 0.316 368 V C -0.484 175.346 176.094 -0.441 0.000 1.070 368 V CA -0.667 61.482 62.300 -0.251 0.000 0.976 368 V CB 1.808 33.587 31.823 -0.074 0.000 1.038 368 V HN 0.747 nan 8.190 nan 0.000 0.446 369 E N 1.588 121.687 120.200 -0.168 0.000 2.294 369 E HA 0.402 4.752 4.350 -0.001 0.000 0.272 369 E C -1.181 175.475 176.600 0.092 0.000 0.896 369 E CA -0.316 56.060 56.400 -0.040 0.000 0.802 369 E CB 1.614 31.388 29.700 0.125 0.000 1.267 369 E HN 0.744 nan 8.360 nan 0.000 0.406 370 E N 3.929 124.102 120.200 -0.045 0.000 2.191 370 E HA 0.393 4.743 4.350 -0.001 0.000 0.263 370 E C -1.203 175.278 176.600 -0.198 0.000 0.881 370 E CA -0.520 55.865 56.400 -0.024 0.000 0.757 370 E CB 0.800 30.464 29.700 -0.059 0.000 1.147 370 E HN 0.415 nan 8.360 nan 0.000 0.414 371 Y N 1.526 121.755 120.300 -0.119 0.000 2.686 371 Y HA 0.492 5.042 4.550 -0.001 0.000 0.330 371 Y C -0.320 175.429 175.900 -0.251 0.000 1.082 371 Y CA -0.752 57.213 58.100 -0.225 0.000 1.158 371 Y CB 1.829 40.092 38.460 -0.329 0.000 1.333 371 Y HN 0.450 nan 8.280 nan 0.000 0.519 372 D N 0.929 121.250 120.400 -0.132 0.000 2.400 372 D HA 0.194 4.833 4.640 -0.001 0.000 0.197 372 D C -2.122 174.009 176.300 -0.281 0.000 1.295 372 D CA -0.162 53.723 54.000 -0.190 0.000 0.878 372 D CB 0.756 41.475 40.800 -0.135 0.000 1.659 372 D HN 0.529 nan 8.370 nan 0.000 0.546 373 L N 2.470 123.479 121.223 -0.357 0.000 2.309 373 L HA 0.531 4.870 4.340 -0.001 0.000 0.282 373 L C 0.168 176.725 176.870 -0.522 0.000 1.036 373 L CA -0.608 53.933 54.840 -0.498 0.000 0.806 373 L CB 1.812 43.612 42.059 -0.431 0.000 1.220 373 L HN 0.273 nan 8.230 nan 0.000 0.429 374 Q N 2.858 122.160 119.800 -0.830 0.000 2.305 374 Q HA 0.649 4.988 4.340 -0.001 0.000 0.271 374 Q C -1.617 173.736 176.000 -1.078 0.000 1.046 374 Q CA -0.520 54.857 55.803 -0.709 0.000 0.798 374 Q CB 2.862 31.357 28.738 -0.406 0.000 1.286 374 Q HN 0.365 nan 8.270 nan 0.000 0.435 375 F N 1.005 120.561 119.950 -0.657 0.000 2.650 375 F HA 0.615 5.141 4.527 -0.001 0.000 0.320 375 F C -0.469 174.813 175.800 -0.864 0.000 1.091 375 F CA -1.107 56.427 58.000 -0.776 0.000 0.962 375 F CB 1.424 39.801 39.000 -1.039 0.000 1.363 375 F HN 0.267 nan 8.300 nan 0.000 0.482 376 I N 2.215 122.414 120.570 -0.619 0.000 2.468 376 I HA 0.317 4.486 4.170 -0.001 0.000 0.284 376 I C -1.114 174.687 176.117 -0.526 0.000 1.038 376 I CA -0.744 60.245 61.300 -0.519 0.000 1.083 376 I CB 1.043 38.730 38.000 -0.522 0.000 1.223 376 I HN 0.410 nan 8.210 nan 0.000 0.443 377 F N 3.852 123.682 119.950 -0.199 0.000 2.440 377 F HA 0.553 5.080 4.527 -0.001 0.000 0.328 377 F C 0.596 176.465 175.800 0.116 0.000 1.070 377 F CA -0.570 57.372 58.000 -0.098 0.000 1.011 377 F CB 1.479 40.285 39.000 -0.323 0.000 1.226 377 F HN 0.373 nan 8.300 nan 0.000 0.491 378 Q N 1.920 121.954 119.800 0.391 0.000 2.356 378 Q HA 0.483 4.822 4.340 -0.001 0.000 0.270 378 Q C -1.726 174.456 176.000 0.303 0.000 1.058 378 Q CA -1.156 54.761 55.803 0.190 0.000 0.802 378 Q CB 2.205 30.954 28.738 0.019 0.000 1.303 378 Q HN 0.689 nan 8.270 nan 0.000 0.444 379 L N 3.632 124.981 121.223 0.210 0.000 2.360 379 L HA 0.375 4.714 4.340 -0.001 0.000 0.276 379 L C -1.358 175.422 176.870 -0.150 0.000 1.121 379 L CA 0.322 55.153 54.840 -0.016 0.000 0.845 379 L CB 0.633 42.660 42.059 -0.053 0.000 1.143 379 L HN 0.802 nan 8.230 nan 0.000 0.452 380 C N 2.322 121.481 119.300 -0.236 0.000 2.707 380 C HA 0.833 5.292 4.460 -0.001 0.000 0.313 380 C C 0.116 174.961 174.990 -0.241 0.000 1.209 380 C CA -0.583 58.318 59.018 -0.196 0.000 1.635 380 C CB 1.856 29.503 27.740 -0.154 0.000 2.206 380 C HN 0.886 nan 8.230 nan 0.000 0.485 381 T N -0.550 113.908 114.554 -0.161 0.000 2.856 381 T HA 0.805 5.154 4.350 -0.001 0.000 0.283 381 T C -1.019 173.653 174.700 -0.046 0.000 1.008 381 T CA -0.436 61.580 62.100 -0.141 0.000 0.997 381 T CB 0.956 69.774 68.868 -0.084 0.000 0.992 381 T HN 0.334 nan 8.240 nan 0.000 0.454 382 I N 2.480 123.030 120.570 -0.033 0.000 2.420 382 I HA 0.271 4.441 4.170 -0.001 0.000 0.282 382 I C 0.351 176.495 176.117 0.046 0.000 1.019 382 I CA -0.318 61.031 61.300 0.081 0.000 1.130 382 I CB 1.846 39.971 38.000 0.209 0.000 1.262 382 I HN 0.735 nan 8.210 nan 0.000 0.454 383 T N 7.263 121.858 114.554 0.068 0.000 2.738 383 T HA 0.297 4.647 4.350 -0.001 0.000 0.293 383 T C 0.481 175.217 174.700 0.060 0.000 0.913 383 T CA -0.249 61.879 62.100 0.046 0.000 1.103 383 T CB -0.156 68.737 68.868 0.042 0.000 0.880 383 T HN 0.269 nan 8.240 nan 0.000 0.526 384 L N 5.329 126.579 121.223 0.044 0.000 2.515 384 L HA 0.204 4.544 4.340 -0.001 0.000 0.281 384 L C 1.425 178.322 176.870 0.044 0.000 1.131 384 L CA -0.364 54.514 54.840 0.064 0.000 0.905 384 L CB -0.535 41.563 42.059 0.065 0.000 1.246 384 L HN 0.735 nan 8.230 nan 0.000 0.463 385 T N -0.548 114.032 114.554 0.043 0.000 2.919 385 T HA 0.644 4.993 4.350 -0.001 0.000 0.282 385 T C 1.135 175.851 174.700 0.027 0.000 1.020 385 T CA -0.109 62.008 62.100 0.028 0.000 0.994 385 T CB 1.771 70.653 68.868 0.023 0.000 1.180 385 T HN 0.383 nan 8.240 nan 0.000 0.566 386 A N 1.670 124.502 122.820 0.019 0.000 1.862 386 A HA -0.187 4.133 4.320 -0.001 0.000 0.214 386 A C 1.908 179.503 177.584 0.018 0.000 1.228 386 A CA 2.638 54.685 52.037 0.017 0.000 0.665 386 A CB -1.851 17.156 19.000 0.012 0.000 0.845 386 A HN 1.050 nan 8.150 nan 0.000 0.459 387 D N -0.251 120.158 120.400 0.015 0.000 2.149 387 D HA -0.163 4.477 4.640 -0.001 0.000 0.194 387 D C 1.541 177.853 176.300 0.020 0.000 1.001 387 D CA 1.644 55.656 54.000 0.019 0.000 0.849 387 D CB -1.102 39.705 40.800 0.012 0.000 0.939 387 D HN 0.191 nan 8.370 nan 0.000 0.449 388 V N 0.257 120.169 119.914 -0.002 0.000 2.282 388 V HA -0.333 3.787 4.120 -0.001 0.000 0.249 388 V C 2.664 178.770 176.094 0.020 0.000 1.057 388 V CA 2.211 64.493 62.300 -0.030 0.000 1.032 388 V CB -0.574 31.253 31.823 0.007 0.000 0.645 388 V HN 0.245 nan 8.190 nan 0.000 0.447 389 M N 0.493 120.116 119.600 0.039 0.000 2.132 389 M HA -0.152 4.327 4.480 -0.001 0.000 0.263 389 M C 2.444 178.745 176.300 0.002 0.000 1.065 389 M CA 2.165 57.487 55.300 0.037 0.000 1.122 389 M CB -0.395 32.232 32.600 0.044 0.000 1.365 389 M HN 0.599 nan 8.290 nan 0.000 0.411 390 S N -0.636 115.070 115.700 0.010 0.000 2.419 390 S HA -0.204 4.266 4.470 -0.001 0.000 0.233 390 S C 1.756 176.347 174.600 -0.015 0.000 1.016 390 S CA 0.989 59.185 58.200 -0.008 0.000 0.974 390 S CB -0.919 62.284 63.200 0.005 0.000 0.786 390 S HN 0.592 nan 8.310 nan 0.000 0.492 391 Y N 2.679 122.910 120.300 -0.115 0.000 2.153 391 Y HA 0.055 4.604 4.550 -0.001 0.000 0.289 391 Y C 2.128 177.913 175.900 -0.192 0.000 1.127 391 Y CA 1.405 59.419 58.100 -0.144 0.000 1.131 391 Y CB -0.300 38.029 38.460 -0.218 0.000 0.995 391 Y HN 0.144 nan 8.280 nan 0.000 0.505 392 I N 0.568 121.091 120.570 -0.079 0.000 2.454 392 I HA -0.282 3.887 4.170 -0.001 0.000 0.254 392 I C 2.214 178.142 176.117 -0.315 0.000 1.156 392 I CA 1.597 62.741 61.300 -0.261 0.000 1.433 392 I CB -1.014 36.866 38.000 -0.199 0.000 1.082 392 I HN 0.369 nan 8.210 nan 0.000 0.432 393 Q N 1.527 121.203 119.800 -0.207 0.000 2.050 393 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 393 Q C 2.360 178.237 176.000 -0.205 0.000 0.980 393 Q CA 2.450 58.146 55.803 -0.178 0.000 0.840 393 Q CB -0.112 28.561 28.738 -0.108 0.000 0.898 393 Q HN 0.406 nan 8.270 nan 0.000 0.424 394 S N -0.122 115.443 115.700 -0.225 0.000 2.368 394 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 394 S C 1.799 176.248 174.600 -0.251 0.000 1.029 394 S CA 1.283 59.362 58.200 -0.201 0.000 0.988 394 S CB -0.378 62.711 63.200 -0.186 0.000 0.838 394 S HN 0.536 nan 8.310 nan 0.000 0.462 395 M N 1.238 120.561 119.600 -0.461 0.000 2.067 395 M HA -0.065 4.415 4.480 -0.001 0.000 0.260 395 M C 0.392 176.331 176.300 -0.601 0.000 1.069 395 M CA 1.583 56.420 55.300 -0.771 0.000 1.117 395 M CB 0.057 32.051 32.600 -1.011 0.000 1.334 395 M HN 0.284 nan 8.290 nan 0.000 0.407 396 N N -0.269 118.145 118.700 -0.476 0.000 3.151 396 N HA 0.035 4.775 4.740 -0.001 0.000 0.219 396 N C 0.417 175.748 175.510 -0.298 0.000 1.434 396 N CA 0.356 53.198 53.050 -0.347 0.000 0.767 396 N CB 0.706 38.983 38.487 -0.350 0.000 1.564 396 N HN 0.323 nan 8.380 nan 0.000 0.612 397 S N 0.661 116.225 115.700 -0.228 0.000 2.399 397 S HA -0.302 4.167 4.470 -0.001 0.000 0.235 397 S C 1.926 176.404 174.600 -0.204 0.000 1.063 397 S CA 2.059 60.141 58.200 -0.197 0.000 1.070 397 S CB -0.655 62.462 63.200 -0.137 0.000 0.904 397 S HN 0.635 nan 8.310 nan 0.000 0.456 398 S N 2.472 118.079 115.700 -0.154 0.000 2.440 398 S HA -0.041 4.428 4.470 -0.001 0.000 0.240 398 S C 1.789 176.231 174.600 -0.264 0.000 1.014 398 S CA 1.279 59.416 58.200 -0.105 0.000 0.980 398 S CB -0.968 62.257 63.200 0.043 0.000 0.775 398 S HN 0.632 nan 8.310 nan 0.000 0.499 399 I N 1.431 121.731 120.570 -0.450 0.000 2.142 399 I HA -0.155 4.014 4.170 -0.001 0.000 0.240 399 I C 2.480 177.993 176.117 -1.006 0.000 1.078 399 I CA 1.327 62.097 61.300 -0.883 0.000 1.343 399 I CB -0.684 36.757 38.000 -0.932 0.000 1.046 399 I HN 0.309 nan 8.210 nan 0.000 0.405 400 L N 0.494 121.330 121.223 -0.645 0.000 2.083 400 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 400 L C 2.562 179.319 176.870 -0.190 0.000 1.083 400 L CA 1.363 55.991 54.840 -0.354 0.000 0.752 400 L CB -0.542 41.422 42.059 -0.158 0.000 0.899 400 L HN 0.282 nan 8.230 nan 0.000 0.433 401 E N 0.146 120.227 120.200 -0.199 0.000 2.033 401 E HA -0.263 4.087 4.350 -0.001 0.000 0.199 401 E C 1.776 178.338 176.600 -0.064 0.000 1.011 401 E CA 1.732 58.073 56.400 -0.099 0.000 0.815 401 E CB -0.056 29.591 29.700 -0.089 0.000 0.755 401 E HN 0.466 nan 8.360 nan 0.000 0.451 402 D N -0.301 120.014 120.400 -0.141 0.000 2.190 402 D HA -0.181 4.458 4.640 -0.001 0.000 0.200 402 D C 1.408 177.782 176.300 0.124 0.000 0.992 402 D CA 0.773 54.743 54.000 -0.049 0.000 0.854 402 D CB -0.300 40.420 40.800 -0.133 0.000 0.936 402 D HN 0.373 nan 8.370 nan 0.000 0.462 403 W N 1.372 122.646 121.300 -0.043 0.000 2.825 403 W HA 0.080 4.740 4.660 -0.001 0.000 0.243 403 W C 0.643 177.153 176.519 -0.015 0.000 1.293 403 W CA -0.199 57.131 57.345 -0.025 0.000 1.403 403 W CB -1.153 28.295 29.460 -0.020 0.000 1.134 403 W HN -0.067 nan 8.180 nan 0.000 0.666 439 K N 0.589 120.984 120.400 -0.009 0.000 2.207 439 K HA 0.443 4.762 4.320 -0.001 0.000 0.255 439 K C -1.263 175.314 176.600 -0.039 0.000 0.941 439 K CA -0.535 55.741 56.287 -0.019 0.000 0.825 439 K CB 1.181 33.663 32.500 -0.030 0.000 1.119 439 K HN 0.562 nan 8.250 nan 0.000 0.430 440 D N 2.661 123.039 120.400 -0.036 0.000 2.217 440 D HA 0.289 4.928 4.640 -0.001 0.000 0.243 440 D C -1.613 174.596 176.300 -0.152 0.000 1.054 440 D CA -2.146 51.807 54.000 -0.078 0.000 0.838 440 D CB 1.271 42.083 40.800 0.020 0.000 1.162 440 D HN 0.217 nan 8.370 nan 0.000 0.472 441 P HA -0.128 nan 4.420 nan 0.000 0.231 441 P C 0.069 177.172 177.300 -0.328 0.000 1.158 441 P CA 1.041 63.883 63.100 -0.430 0.000 0.763 441 P CB -0.073 31.231 31.700 -0.660 0.000 0.805 442 Y N -1.082 119.264 120.300 0.076 0.000 2.481 442 Y HA 0.176 4.725 4.550 -0.001 0.000 0.247 442 Y C 1.602 177.564 175.900 0.105 0.000 1.151 442 Y CA -0.621 57.569 58.100 0.150 0.000 1.238 442 Y CB -0.091 38.594 38.460 0.374 0.000 1.179 442 Y HN -0.144 nan 8.280 nan 0.000 0.524 443 D N 0.762 121.260 120.400 0.162 0.000 2.403 443 D HA -0.105 4.534 4.640 -0.001 0.000 0.227 443 D C 1.608 177.927 176.300 0.032 0.000 0.995 443 D CA 0.904 54.963 54.000 0.097 0.000 0.928 443 D CB 0.162 40.995 40.800 0.056 0.000 0.887 443 D HN 0.261 nan 8.370 nan 0.000 0.529 444 K N -0.207 120.204 120.400 0.019 0.000 2.323 444 K HA 0.131 4.450 4.320 -0.001 0.000 0.197 444 K C 0.927 177.473 176.600 -0.090 0.000 1.043 444 K CA 0.080 56.352 56.287 -0.026 0.000 0.997 444 K CB 0.588 33.079 32.500 -0.015 0.000 0.807 444 K HN 0.202 nan 8.250 nan 0.000 0.497 445 L N 1.749 122.879 121.223 -0.155 0.000 2.379 445 L HA 0.218 4.558 4.340 -0.001 0.000 0.269 445 L C 0.405 176.918 176.870 -0.595 0.000 1.084 445 L CA -0.763 53.840 54.840 -0.395 0.000 0.802 445 L CB 0.531 42.272 42.059 -0.530 0.000 1.175 445 L HN -0.278 nan 8.230 nan 0.000 0.448 446 K N 2.546 122.604 120.400 -0.570 0.000 2.276 446 K HA 0.522 4.842 4.320 -0.001 0.000 0.285 446 K C -0.936 175.382 176.600 -0.469 0.000 1.062 446 K CA 0.205 56.252 56.287 -0.399 0.000 0.918 446 K CB 0.806 33.188 32.500 -0.197 0.000 1.055 446 K HN 0.347 nan 8.250 nan 0.000 0.477 447 F N 0.218 120.187 119.950 0.032 0.000 2.650 447 F HA 0.321 4.848 4.527 -0.001 0.000 0.320 447 F C -0.170 175.685 175.800 0.091 0.000 1.091 447 F CA -1.241 56.791 58.000 0.053 0.000 0.962 447 F CB 1.645 40.682 39.000 0.062 0.000 1.363 447 F HN 0.388 nan 8.300 nan 0.000 0.482 448 W N 4.303 125.686 121.300 0.138 0.000 2.309 448 W HA 0.310 4.969 4.660 -0.001 0.000 0.332 448 W C -0.887 175.710 176.519 0.130 0.000 0.962 448 W CA -1.209 56.182 57.345 0.078 0.000 1.497 448 W CB 0.052 29.495 29.460 -0.028 0.000 1.308 448 W HN 0.394 nan 8.180 nan 0.000 0.384 449 N N 3.771 122.729 118.700 0.429 0.000 2.447 449 N HA 0.045 4.784 4.740 -0.001 0.000 0.263 449 N C -0.744 174.951 175.510 0.307 0.000 1.226 449 N CA 0.327 53.544 53.050 0.279 0.000 0.906 449 N CB 1.718 40.311 38.487 0.177 0.000 1.060 449 N HN 0.044 nan 8.380 nan 0.000 0.468 450 V N 2.326 122.335 119.914 0.158 0.000 2.349 450 V HA 0.094 4.214 4.120 -0.001 0.000 0.284 450 V C 0.059 176.169 176.094 0.027 0.000 1.014 450 V CA -0.892 61.460 62.300 0.087 0.000 0.826 450 V CB 1.628 33.443 31.823 -0.015 0.000 1.009 450 V HN 0.541 nan 8.190 nan 0.000 0.431 451 D N 4.763 125.190 120.400 0.046 0.000 2.280 451 D HA 0.343 4.982 4.640 -0.001 0.000 0.243 451 D C 0.304 176.618 176.300 0.023 0.000 1.129 451 D CA -0.140 53.872 54.000 0.021 0.000 0.848 451 D CB 1.749 42.571 40.800 0.036 0.000 1.107 451 D HN 0.481 nan 8.370 nan 0.000 0.471 452 L N 3.727 124.954 121.223 0.006 0.000 2.959 452 L HA 0.168 4.508 4.340 -0.001 0.000 0.259 452 L C 1.948 178.859 176.870 0.069 0.000 1.185 452 L CA -0.238 54.639 54.840 0.062 0.000 0.998 452 L CB 0.334 42.443 42.059 0.083 0.000 1.337 452 L HN 0.191 nan 8.230 nan 0.000 0.555 453 K N 0.625 121.007 120.400 -0.029 0.000 2.211 453 K HA -0.114 4.206 4.320 -0.001 0.000 0.204 453 K C 0.870 177.464 176.600 -0.010 0.000 1.047 453 K CA 0.954 57.175 56.287 -0.109 0.000 0.935 453 K CB 0.178 32.632 32.500 -0.076 0.000 0.728 453 K HN 0.228 nan 8.250 nan 0.000 0.452 454 E N 0.187 120.430 120.200 0.072 0.000 2.499 454 E HA 0.053 4.402 4.350 -0.001 0.000 0.199 454 E C 0.458 177.159 176.600 0.168 0.000 1.016 454 E CA 0.187 56.661 56.400 0.123 0.000 0.933 454 E CB 0.710 30.470 29.700 0.100 0.000 1.050 454 E HN 0.189 nan 8.360 nan 0.000 0.462 455 K N -0.066 120.462 120.400 0.214 0.000 2.440 455 K HA 0.186 4.505 4.320 -0.001 0.000 0.207 455 K C 0.283 177.018 176.600 0.225 0.000 1.112 455 K CA -0.297 56.107 56.287 0.196 0.000 1.036 455 K CB 0.600 33.171 32.500 0.119 0.000 0.935 455 K HN -0.047 nan 8.250 nan 0.000 0.564 456 F N 2.062 122.031 119.950 0.032 0.000 2.518 456 F HA 0.107 4.634 4.527 -0.001 0.000 0.359 456 F C 0.995 176.955 175.800 0.266 0.000 1.118 456 F CA 0.160 58.224 58.000 0.106 0.000 1.287 456 F CB 0.816 39.806 39.000 -0.017 0.000 1.132 456 F HN -0.226 nan 8.300 nan 0.000 0.587 457 S N 3.278 119.181 115.700 0.339 0.000 2.540 457 S HA 0.486 4.956 4.470 -0.001 0.000 0.275 457 S C 0.277 174.900 174.600 0.040 0.000 1.123 457 S CA -0.730 57.595 58.200 0.209 0.000 0.907 457 S CB 1.007 64.252 63.200 0.074 0.000 1.081 457 S HN 0.648 nan 8.310 nan 0.000 0.476 458 L N 1.682 122.855 121.223 -0.084 0.000 2.209 458 L HA 0.148 4.487 4.340 -0.001 0.000 0.207 458 L C 0.022 176.845 176.870 -0.079 0.000 1.094 458 L CA 0.632 55.297 54.840 -0.291 0.000 0.790 458 L CB -0.112 41.776 42.059 -0.286 0.000 0.932 458 L HN 0.697 nan 8.230 nan 0.000 0.447 459 D N 0.301 120.719 120.400 0.029 0.000 2.422 459 D HA 0.096 4.735 4.640 -0.001 0.000 0.227 459 D C 1.186 177.566 176.300 0.133 0.000 1.190 459 D CA -0.139 53.905 54.000 0.073 0.000 0.905 459 D CB 0.376 41.218 40.800 0.070 0.000 1.034 459 D HN 0.074 nan 8.370 nan 0.000 0.507 460 L N 0.530 121.823 121.223 0.118 0.000 2.079 460 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 460 L C 1.917 178.879 176.870 0.153 0.000 1.081 460 L CA 1.114 56.047 54.840 0.154 0.000 0.752 460 L CB -0.422 41.742 42.059 0.176 0.000 0.896 460 L HN 0.327 nan 8.230 nan 0.000 0.433 461 D N 0.168 120.625 120.400 0.094 0.000 2.203 461 D HA -0.218 4.422 4.640 -0.001 0.000 0.199 461 D C 2.155 178.452 176.300 -0.006 0.000 0.997 461 D CA 1.209 55.234 54.000 0.042 0.000 0.863 461 D CB 0.052 40.863 40.800 0.018 0.000 0.928 461 D HN 0.293 nan 8.370 nan 0.000 0.458 462 Q N -1.008 118.774 119.800 -0.029 0.000 2.488 462 Q HA -0.057 4.283 4.340 -0.001 0.000 0.211 462 Q C -0.187 175.479 176.000 -0.557 0.000 0.967 462 Q CA 0.528 56.166 55.803 -0.275 0.000 0.926 462 Q CB 0.116 28.631 28.738 -0.371 0.000 0.992 462 Q HN 0.454 nan 8.270 nan 0.000 0.506 463 Y N -0.230 119.959 120.300 -0.184 0.000 2.499 463 Y HA 0.219 4.769 4.550 -0.001 0.000 0.347 463 Y C -1.506 174.341 175.900 -0.088 0.000 0.987 463 Y CA -2.662 55.295 58.100 -0.238 0.000 1.044 463 Y CB 1.203 39.235 38.460 -0.714 0.000 1.245 463 Y HN -0.176 nan 8.280 nan 0.000 0.461 464 P HA -0.282 nan 4.420 nan 0.000 0.212 464 P C 1.758 179.135 177.300 0.130 0.000 1.174 464 P CA 1.738 64.887 63.100 0.081 0.000 0.934 464 P CB 0.535 32.269 31.700 0.057 0.000 0.791 465 L N -0.657 120.667 121.223 0.168 0.000 2.081 465 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 465 L C 2.695 179.740 176.870 0.293 0.000 1.080 465 L CA 2.136 57.088 54.840 0.187 0.000 0.754 465 L CB -1.333 40.785 42.059 0.098 0.000 0.893 465 L HN 0.072 nan 8.230 nan 0.000 0.433 466 G N -0.345 108.636 108.800 0.301 0.000 2.491 466 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.218 466 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.218 466 G C 1.560 176.600 174.900 0.233 0.000 1.180 466 G CA 0.937 46.201 45.100 0.273 0.000 0.774 466 G HN 0.354 nan 8.290 nan 0.000 0.562 467 R N 0.455 121.048 120.500 0.155 0.000 2.082 467 R HA -0.019 4.320 4.340 -0.001 0.000 0.234 467 R C 2.688 179.045 176.300 0.093 0.000 1.136 467 R CA 1.586 57.740 56.100 0.090 0.000 0.935 467 R CB -0.358 29.973 30.300 0.051 0.000 0.842 467 R HN 0.278 nan 8.270 nan 0.000 0.430 468 K N -0.136 120.357 120.400 0.154 0.000 2.127 468 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 468 K C 1.925 178.624 176.600 0.165 0.000 1.047 468 K CA 1.658 58.066 56.287 0.202 0.000 0.927 468 K CB -0.326 32.361 32.500 0.312 0.000 0.716 468 K HN 0.094 nan 8.250 nan 0.000 0.450 469 F N 1.758 121.741 119.950 0.055 0.000 2.051 469 F HA -0.164 4.363 4.527 -0.001 0.000 0.296 469 F C 1.826 177.408 175.800 -0.362 0.000 1.122 469 F CA 1.324 59.143 58.000 -0.302 0.000 1.201 469 F CB -0.486 38.433 39.000 -0.135 0.000 0.978 469 F HN -0.131 nan 8.300 nan 0.000 0.472 470 L N -0.435 120.606 121.223 -0.302 0.000 2.043 470 L HA -0.289 4.050 4.340 -0.001 0.000 0.212 470 L C 2.361 179.013 176.870 -0.364 0.000 1.075 470 L CA 1.353 55.975 54.840 -0.363 0.000 0.752 470 L CB -1.041 40.949 42.059 -0.116 0.000 0.891 470 L HN 0.081 nan 8.230 nan 0.000 0.432 471 V N -0.458 119.305 119.914 -0.251 0.000 2.223 471 V HA -0.335 3.784 4.120 -0.001 0.000 0.244 471 V C 2.517 178.437 176.094 -0.289 0.000 1.045 471 V CA 2.158 64.336 62.300 -0.203 0.000 1.000 471 V CB -0.763 30.996 31.823 -0.107 0.000 0.635 471 V HN 0.578 nan 8.190 nan 0.000 0.445 472 Q N 0.476 120.046 119.800 -0.383 0.000 2.197 472 Q HA -0.256 4.084 4.340 -0.001 0.000 0.207 472 Q C 2.096 177.774 176.000 -0.537 0.000 0.984 472 Q CA 2.450 57.969 55.803 -0.473 0.000 0.869 472 Q CB -0.311 27.975 28.738 -0.754 0.000 0.906 472 Q HN 0.627 nan 8.270 nan 0.000 0.426 473 A N -0.033 122.370 122.820 -0.695 0.000 2.014 473 A HA 0.302 4.621 4.320 -0.001 0.000 0.218 473 A C 1.115 178.482 177.584 -0.361 0.000 1.163 473 A CA 1.483 53.158 52.037 -0.604 0.000 0.652 473 A CB -0.487 18.017 19.000 -0.825 0.000 0.808 473 A HN 0.691 nan 8.150 nan 0.000 0.449 474 G N 0.000 108.613 108.800 -0.312 0.000 5.446 474 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 474 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 474 G CA 0.000 44.981 45.100 -0.198 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925