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_D DATA FIRST_RESID 20 DATA SEQUENCE AVVNTDDYVT RTSIFYHAGS SRLLTVGDPY FRVPAGGGNK QDIPKVSAYQ DATA SEQUENCE YRVFRVQLPD PNKFGLPDTS IYNPETQRLV WACAGVEIGR GQPLGVGLSG DATA SEQUENCE HPFYNKLDDT ESSHAATSNV SEDVRDNVSV DYKQTQLCIL GCAPAIGEHW DATA SEQUENCE AKGTASKSRP LSQGDCPPLE LKNTVLEDGD MVDTGYGAMD FSTLQDTKCE DATA SEQUENCE VPLDICQSIC KYPDYLQMSA DPYGDSMFFC LRREQLFARH FWNRAGTMGD DATA SEQUENCE TVPQSLYIKG TGMRASPGSC VYSPSPSGSI VTSDSQLFNK PYWLHKAQGH DATA SEQUENCE NNGVCWHNQL FVTVVDTTRS TNLTICASTQ SPVPGQYDAT KFKQYSRHVE DATA SEQUENCE EYDLQFIFQL CTITLTADVM SYIQSMNSSI LEDWNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNK DPYDKLKFWN VDLKEKFSLD LDQYPLGRKF DATA SEQUENCE 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 0.000 177.627 177.584 0.071 0.000 1.274 20 A CA 0.000 52.056 52.037 0.033 0.000 0.836 20 A CB 0.000 19.026 19.000 0.043 0.000 0.831 21 V N 1.818 121.728 119.914 -0.006 0.000 2.732 21 V HA 0.566 4.667 4.120 -0.032 0.000 0.297 21 V C 0.284 176.316 176.094 -0.103 0.000 1.060 21 V CA -0.249 62.045 62.300 -0.009 0.000 1.038 21 V CB 1.430 33.134 31.823 -0.198 0.000 1.003 21 V HN 0.819 nan 8.190 nan 0.000 0.481 22 V N 2.555 122.506 119.914 0.061 0.000 2.823 22 V HA 0.395 4.496 4.120 -0.032 0.000 0.312 22 V C 0.062 176.178 176.094 0.036 0.000 1.072 22 V CA -1.102 61.173 62.300 -0.041 0.000 0.937 22 V CB 2.050 33.874 31.823 0.002 0.000 1.013 22 V HN 0.854 nan 8.190 nan 0.000 0.430 23 N N 2.098 120.829 118.700 0.052 0.000 2.440 23 N HA -0.026 4.695 4.740 -0.032 0.000 0.265 23 N C 1.553 177.091 175.510 0.047 0.000 1.239 23 N CA 0.851 54.002 53.050 0.167 0.000 0.909 23 N CB 1.669 40.262 38.487 0.177 0.000 1.066 23 N HN 1.034 nan 8.380 nan 0.000 0.474 24 T N 0.345 114.895 114.554 -0.007 0.000 2.802 24 T HA -0.201 4.130 4.350 -0.032 0.000 0.269 24 T C 0.817 175.273 174.700 -0.406 0.000 1.062 24 T CA 1.304 63.155 62.100 -0.416 0.000 1.133 24 T CB -0.048 68.715 68.868 -0.175 0.000 0.852 24 T HN 0.450 nan 8.240 nan 0.000 0.485 25 D N 1.433 121.745 120.400 -0.148 0.000 2.403 25 D HA -0.026 4.595 4.640 -0.032 0.000 0.227 25 D C 1.038 177.298 176.300 -0.066 0.000 0.995 25 D CA 0.719 54.664 54.000 -0.092 0.000 0.928 25 D CB -0.195 40.593 40.800 -0.021 0.000 0.887 25 D HN 0.520 nan 8.370 nan 0.000 0.529 26 D N -1.057 119.300 120.400 -0.072 0.000 2.366 26 D HA -0.018 4.603 4.640 -0.032 0.000 0.205 26 D C 1.094 177.448 176.300 0.090 0.000 1.022 26 D CA 0.323 54.336 54.000 0.023 0.000 0.868 26 D CB 0.218 41.058 40.800 0.067 0.000 0.953 26 D HN 0.472 nan 8.370 nan 0.000 0.514 27 Y N -2.296 118.009 120.300 0.008 0.000 2.672 27 Y HA 0.497 5.028 4.550 -0.031 0.000 0.252 27 Y C -0.389 175.551 175.900 0.067 0.000 1.132 27 Y CA -0.528 57.583 58.100 0.019 0.000 1.228 27 Y CB 0.328 38.774 38.460 -0.023 0.000 1.310 27 Y HN -0.317 nan 8.280 nan 0.000 0.549 28 V N 2.334 122.172 119.914 -0.126 0.000 2.327 28 V HA 0.264 4.365 4.120 -0.032 0.000 0.272 28 V C -0.144 175.912 176.094 -0.064 0.000 1.019 28 V CA -0.594 61.660 62.300 -0.076 0.000 0.814 28 V CB 0.882 32.594 31.823 -0.184 0.000 1.040 28 V HN 0.371 nan 8.190 nan 0.000 0.440 29 T N 5.155 119.695 114.554 -0.023 0.000 2.870 29 T HA 0.362 4.693 4.350 -0.032 0.000 0.300 29 T C 0.352 175.024 174.700 -0.046 0.000 0.989 29 T CA -0.131 61.954 62.100 -0.024 0.000 1.139 29 T CB 0.521 69.385 68.868 -0.007 0.000 0.920 29 T HN 0.500 nan 8.240 nan 0.000 0.537 30 R N 1.476 121.952 120.500 -0.039 0.000 2.500 30 R HA 0.561 4.882 4.340 -0.032 0.000 0.277 30 R C 1.116 177.381 176.300 -0.058 0.000 1.026 30 R CA -0.732 55.336 56.100 -0.054 0.000 1.058 30 R CB 0.945 31.229 30.300 -0.027 0.000 1.078 30 R HN 0.804 nan 8.270 nan 0.000 0.509 31 T N -2.471 112.022 114.554 -0.102 0.000 2.898 31 T HA 0.212 4.543 4.350 -0.032 0.000 0.283 31 T C 0.854 175.461 174.700 -0.155 0.000 1.059 31 T CA -0.473 61.567 62.100 -0.099 0.000 0.958 31 T CB 1.035 69.842 68.868 -0.101 0.000 1.594 31 T HN 0.532 nan 8.240 nan 0.000 0.598 32 S N -1.095 114.526 115.700 -0.132 0.000 2.749 32 S HA 0.356 4.807 4.470 -0.032 0.000 0.246 32 S C -0.287 174.214 174.600 -0.164 0.000 1.023 32 S CA -0.599 57.534 58.200 -0.111 0.000 1.012 32 S CB -0.618 62.618 63.200 0.060 0.000 0.942 32 S HN 0.477 nan 8.310 nan 0.000 0.531 33 I N 2.849 123.277 120.570 -0.236 0.000 2.297 33 I HA 0.478 4.629 4.170 -0.032 0.000 0.291 33 I C -0.802 175.249 176.117 -0.110 0.000 1.033 33 I CA -0.559 60.715 61.300 -0.042 0.000 1.253 33 I CB -0.032 38.046 38.000 0.130 0.000 1.396 33 I HN 0.176 nan 8.210 nan 0.000 0.476 34 F N 5.793 125.880 119.950 0.228 0.000 2.508 34 F HA 0.598 5.107 4.527 -0.031 0.000 0.325 34 F C -0.344 175.564 175.800 0.181 0.000 1.090 34 F CA -0.648 57.480 58.000 0.215 0.000 0.945 34 F CB 1.341 40.363 39.000 0.037 0.000 1.156 34 F HN 0.201 nan 8.300 nan 0.000 0.463 35 Y N 0.486 120.913 120.300 0.212 0.000 2.598 35 Y HA 0.427 4.958 4.550 -0.032 0.000 0.340 35 Y C -0.391 175.435 175.900 -0.122 0.000 1.038 35 Y CA -1.044 57.106 58.100 0.083 0.000 1.100 35 Y CB 1.590 40.114 38.460 0.107 0.000 1.281 35 Y HN 0.493 nan 8.280 nan 0.000 0.488 36 H N 0.976 119.951 119.070 -0.157 0.000 2.572 36 H HA 0.860 5.397 4.556 -0.032 0.000 0.359 36 H C -1.892 173.117 175.328 -0.531 0.000 1.134 36 H CA -0.824 55.001 56.048 -0.372 0.000 1.187 36 H CB 1.705 31.213 29.762 -0.424 0.000 1.597 36 H HN 0.809 nan 8.280 nan 0.000 0.524 37 A N 2.903 125.189 122.820 -0.889 0.000 2.455 37 A HA 0.669 4.970 4.320 -0.032 0.000 0.300 37 A C -0.850 176.465 177.584 -0.448 0.000 1.040 37 A CA -0.107 51.591 52.037 -0.566 0.000 0.697 37 A CB 1.689 20.210 19.000 -0.799 0.000 1.265 37 A HN 0.871 nan 8.150 nan 0.000 0.407 38 G N 0.613 109.331 108.800 -0.136 0.000 2.682 38 G HA2 0.624 4.565 3.960 -0.032 0.000 0.300 38 G HA3 0.624 4.565 3.960 -0.032 0.000 0.300 38 G C -0.074 174.834 174.900 0.013 0.000 1.391 38 G CA 0.231 45.300 45.100 -0.051 0.000 0.990 38 G HN 1.578 nan 8.290 nan 0.000 0.501 39 S N 0.611 116.302 115.700 -0.016 0.000 2.606 39 S HA 0.488 4.939 4.470 -0.032 0.000 0.257 39 S C 1.558 176.158 174.600 0.000 0.000 1.327 39 S CA 0.520 58.708 58.200 -0.019 0.000 0.984 39 S CB 1.078 64.216 63.200 -0.103 0.000 0.941 39 S HN 1.337 nan 8.310 nan 0.000 0.576 40 S N 0.929 116.640 115.700 0.019 0.000 2.240 40 S HA 0.180 4.631 4.470 -0.032 0.000 0.154 40 S C 0.563 175.170 174.600 0.012 0.000 1.332 40 S CA -0.244 57.978 58.200 0.036 0.000 2.219 40 S CB -0.450 62.784 63.200 0.056 0.000 0.433 40 S HN 0.942 nan 8.310 nan 0.000 0.355 41 R N 0.479 120.996 120.500 0.029 0.000 2.467 41 R HA 0.456 4.777 4.340 -0.032 0.000 0.299 41 R C -1.604 174.737 176.300 0.068 0.000 1.120 41 R CA -0.443 55.671 56.100 0.023 0.000 0.940 41 R CB 0.370 30.688 30.300 0.029 0.000 1.161 41 R HN 0.530 nan 8.270 nan 0.000 0.506 42 L N 4.991 126.241 121.223 0.045 0.000 2.410 42 L HA 0.355 4.676 4.340 -0.032 0.000 0.273 42 L C -0.361 176.670 176.870 0.268 0.000 1.152 42 L CA -0.338 54.600 54.840 0.163 0.000 0.855 42 L CB 0.748 42.711 42.059 -0.160 0.000 1.129 42 L HN 0.482 nan 8.230 nan 0.000 0.463 43 L N 2.990 124.453 121.223 0.400 0.000 2.465 43 L HA 0.792 5.113 4.340 -0.032 0.000 0.257 43 L C -0.694 176.362 176.870 0.310 0.000 0.988 43 L CA 0.083 55.106 54.840 0.304 0.000 0.827 43 L CB 2.643 44.797 42.059 0.158 0.000 1.397 43 L HN 0.597 nan 8.230 nan 0.000 0.410 44 T N 2.589 117.269 114.554 0.211 0.000 3.225 44 T HA 0.641 4.972 4.350 -0.032 0.000 0.356 44 T C -1.729 172.986 174.700 0.024 0.000 1.460 44 T CA 0.105 62.263 62.100 0.096 0.000 1.126 44 T CB 0.783 69.689 68.868 0.064 0.000 1.321 44 T HN 1.223 nan 8.240 nan 0.000 0.478 45 V N 1.521 121.428 119.914 -0.012 0.000 3.001 45 V HA 1.130 5.231 4.120 -0.032 0.000 0.314 45 V C 0.264 176.338 176.094 -0.033 0.000 1.099 45 V CA 0.159 62.439 62.300 -0.033 0.000 0.989 45 V CB 1.331 33.139 31.823 -0.024 0.000 1.040 45 V HN 1.554 nan 8.190 nan 0.000 0.434 46 G N 0.718 109.499 108.800 -0.030 0.000 2.321 46 G HA2 0.289 4.230 3.960 -0.032 0.000 0.296 46 G HA3 0.289 4.230 3.960 -0.032 0.000 0.296 46 G C -1.957 172.910 174.900 -0.055 0.000 1.287 46 G CA -0.230 44.849 45.100 -0.034 0.000 0.846 46 G HN 0.973 nan 8.290 nan 0.000 0.508 47 D N 0.528 120.867 120.400 -0.103 0.000 2.304 47 D HA 0.342 4.963 4.640 -0.032 0.000 0.250 47 D C -1.342 174.806 176.300 -0.253 0.000 1.107 47 D CA -1.572 52.286 54.000 -0.236 0.000 0.885 47 D CB 2.335 42.927 40.800 -0.346 0.000 1.192 47 D HN 0.063 nan 8.370 nan 0.000 0.436 48 P HA -0.003 nan 4.420 nan 0.000 0.249 48 P C 0.460 177.637 177.300 -0.205 0.000 1.229 48 P CA 0.557 63.473 63.100 -0.307 0.000 0.788 48 P CB 0.117 31.557 31.700 -0.433 0.000 1.072 49 Y N -0.321 119.827 120.300 -0.252 0.000 2.526 49 Y HA 0.265 4.795 4.550 -0.033 0.000 0.265 49 Y C 0.771 176.641 175.900 -0.050 0.000 1.092 49 Y CA -0.742 57.252 58.100 -0.177 0.000 1.277 49 Y CB 0.531 38.867 38.460 -0.206 0.000 1.228 49 Y HN -0.181 nan 8.280 nan 0.000 0.507 50 F N -0.829 119.221 119.950 0.168 0.000 2.746 50 F HA 0.421 4.929 4.527 -0.031 0.000 0.311 50 F C -1.056 174.787 175.800 0.072 0.000 1.135 50 F CA -2.231 55.834 58.000 0.109 0.000 0.954 50 F CB 0.544 39.602 39.000 0.097 0.000 1.276 50 F HN -0.164 nan 8.300 nan 0.000 0.440 51 R N 1.093 121.769 120.500 0.294 0.000 2.491 51 R HA 0.669 4.990 4.340 -0.032 0.000 0.283 51 R C -1.409 175.069 176.300 0.297 0.000 1.072 51 R CA -0.677 55.541 56.100 0.196 0.000 1.048 51 R CB 1.015 31.387 30.300 0.120 0.000 0.983 51 R HN 0.534 nan 8.270 nan 0.000 0.450 52 V N 4.963 125.004 119.914 0.212 0.000 2.368 52 V HA 0.221 4.322 4.120 -0.032 0.000 0.266 52 V C -1.935 174.235 176.094 0.126 0.000 1.045 52 V CA -2.187 60.245 62.300 0.219 0.000 0.899 52 V CB 0.928 32.868 31.823 0.194 0.000 1.006 52 V HN 0.803 nan 8.190 nan 0.000 0.470 53 P HA 0.040 nan 4.420 nan 0.000 0.256 53 P C 0.307 177.641 177.300 0.055 0.000 1.173 53 P CA 0.449 63.588 63.100 0.064 0.000 0.768 53 P CB 0.300 32.029 31.700 0.047 0.000 0.758 54 A N 4.522 127.367 122.820 0.041 0.000 2.615 54 A HA 0.300 4.601 4.320 -0.032 0.000 0.230 54 A C 1.872 179.474 177.584 0.030 0.000 1.062 54 A CA 0.782 52.838 52.037 0.031 0.000 0.758 54 A CB -1.090 17.922 19.000 0.020 0.000 0.995 54 A HN 0.893 nan 8.150 nan 0.000 0.511 55 G N 0.926 109.742 108.800 0.026 0.000 2.249 55 G HA2 -0.242 3.699 3.960 -0.032 0.000 0.269 55 G HA3 -0.242 3.699 3.960 -0.032 0.000 0.269 55 G C 1.557 176.475 174.900 0.029 0.000 0.979 55 G CA 1.540 46.654 45.100 0.024 0.000 0.644 55 G HN 2.080 nan 8.290 nan 0.000 0.546 56 G N -0.181 108.642 108.800 0.038 0.000 2.485 56 G HA2 0.225 4.166 3.960 -0.032 0.000 0.221 56 G HA3 0.225 4.166 3.960 -0.032 0.000 0.221 56 G C 1.437 176.364 174.900 0.045 0.000 1.115 56 G CA 1.986 47.110 45.100 0.041 0.000 0.751 56 G HN 1.632 nan 8.290 nan 0.000 0.567 57 G N -0.673 108.159 108.800 0.053 0.000 2.512 57 G HA2 0.232 4.173 3.960 -0.032 0.000 0.193 57 G HA3 0.232 4.173 3.960 -0.032 0.000 0.193 57 G C 0.150 175.072 174.900 0.037 0.000 1.278 57 G CA 0.485 45.619 45.100 0.056 0.000 0.722 57 G HN 0.623 nan 8.290 nan 0.000 0.925 58 N N 0.122 118.841 118.700 0.031 0.000 2.484 58 N HA 0.179 4.900 4.740 -0.032 0.000 0.269 58 N C -1.069 174.447 175.510 0.011 0.000 1.237 58 N CA -0.703 52.355 53.050 0.013 0.000 0.838 58 N CB 1.934 40.419 38.487 -0.003 0.000 1.593 58 N HN 0.058 nan 8.380 nan 0.000 0.485 59 K N 1.079 121.481 120.400 0.004 0.000 2.550 59 K HA -0.108 4.193 4.320 -0.032 0.000 0.280 59 K C -0.337 176.264 176.600 0.002 0.000 0.987 59 K CA 0.461 56.750 56.287 0.003 0.000 1.048 59 K CB 0.199 32.699 32.500 -0.001 0.000 0.879 59 K HN 0.722 nan 8.250 nan 0.000 0.491 60 Q N 1.573 121.375 119.800 0.004 0.000 3.166 60 Q HA -0.165 4.156 4.340 -0.032 0.000 0.025 60 Q C -1.656 174.348 176.000 0.008 0.000 1.692 60 Q CA 1.425 57.229 55.803 0.002 0.000 0.233 60 Q CB -0.238 28.497 28.738 -0.005 0.000 1.400 60 Q HN 0.835 nan 8.270 nan 0.000 0.320 61 D N 1.908 122.312 120.400 0.006 0.000 2.264 61 D HA 0.354 4.975 4.640 -0.032 0.000 0.249 61 D C 0.182 176.488 176.300 0.010 0.000 1.070 61 D CA -0.200 53.809 54.000 0.015 0.000 0.912 61 D CB 0.525 41.333 40.800 0.013 0.000 1.193 61 D HN 0.365 nan 8.370 nan 0.000 0.427 62 I N 2.970 123.555 120.570 0.024 0.000 2.347 62 I HA 0.222 4.373 4.170 -0.032 0.000 0.283 62 I C -2.284 173.838 176.117 0.009 0.000 1.058 62 I CA -2.512 58.794 61.300 0.011 0.000 1.202 62 I CB 0.165 38.178 38.000 0.021 0.000 1.386 62 I HN -0.127 nan 8.210 nan 0.000 0.475 63 P HA -0.020 nan 4.420 nan 0.000 0.266 63 P C -0.024 177.273 177.300 -0.005 0.000 1.193 63 P CA -0.134 62.959 63.100 -0.012 0.000 0.770 63 P CB 0.670 32.343 31.700 -0.046 0.000 0.836 64 K N 2.724 123.134 120.400 0.017 0.000 2.292 64 K HA 0.259 4.560 4.320 -0.032 0.000 0.290 64 K C -1.254 175.370 176.600 0.040 0.000 1.083 64 K CA -0.291 56.011 56.287 0.026 0.000 0.918 64 K CB -0.090 32.454 32.500 0.074 0.000 1.089 64 K HN 0.169 nan 8.250 nan 0.000 0.473 65 V N 3.552 123.489 119.914 0.039 0.000 2.376 65 V HA 0.249 4.350 4.120 -0.032 0.000 0.287 65 V C -0.331 175.880 176.094 0.195 0.000 1.015 65 V CA -0.700 61.651 62.300 0.085 0.000 0.834 65 V CB 1.179 33.021 31.823 0.031 0.000 1.001 65 V HN 0.789 nan 8.190 nan 0.000 0.428 66 S N 3.229 119.074 115.700 0.242 0.000 2.638 66 S HA 0.784 5.235 4.470 -0.032 0.000 0.302 66 S C 1.021 175.808 174.600 0.311 0.000 1.096 66 S CA 0.232 58.624 58.200 0.320 0.000 0.953 66 S CB 2.177 65.553 63.200 0.293 0.000 1.107 66 S HN 0.883 nan 8.310 nan 0.000 0.503 67 A N 1.485 124.417 122.820 0.185 0.000 2.123 67 A HA 0.247 4.548 4.320 -0.032 0.000 0.214 67 A C 0.187 177.618 177.584 -0.255 0.000 1.152 67 A CA 0.575 52.602 52.037 -0.017 0.000 0.728 67 A CB -0.440 18.392 19.000 -0.279 0.000 0.814 67 A HN 0.787 nan 8.150 nan 0.000 0.464 68 Y N 1.306 121.700 120.300 0.156 0.000 2.928 68 Y HA 0.349 4.878 4.550 -0.034 0.000 0.390 68 Y C 0.349 176.277 175.900 0.047 0.000 1.101 68 Y CA -0.331 57.820 58.100 0.084 0.000 1.777 68 Y CB -0.225 38.280 38.460 0.076 0.000 1.720 68 Y HN 0.522 nan 8.280 nan 0.000 0.484 69 Q N -1.772 118.095 119.800 0.113 0.000 2.309 69 Q HA 0.388 4.709 4.340 -0.032 0.000 0.273 69 Q C -1.510 174.539 176.000 0.082 0.000 1.040 69 Q CA -1.259 54.615 55.803 0.120 0.000 0.834 69 Q CB 1.335 30.174 28.738 0.169 0.000 1.345 69 Q HN 0.212 nan 8.270 nan 0.000 0.414 70 Y N 0.997 121.346 120.300 0.081 0.000 2.683 70 Y HA 0.095 4.627 4.550 -0.030 0.000 0.340 70 Y C 0.506 176.395 175.900 -0.019 0.000 1.245 70 Y CA 0.178 58.303 58.100 0.042 0.000 1.485 70 Y CB 0.627 39.105 38.460 0.030 0.000 1.328 70 Y HN 0.307 nan 8.280 nan 0.000 0.603 71 R N 2.303 122.833 120.500 0.049 0.000 2.360 71 R HA 0.466 4.787 4.340 -0.032 0.000 0.318 71 R C -1.691 174.385 176.300 -0.375 0.000 0.950 71 R CA -0.745 55.188 56.100 -0.279 0.000 0.837 71 R CB 1.408 31.387 30.300 -0.535 0.000 1.165 71 R HN 0.416 nan 8.270 nan 0.000 0.458 72 V N 5.478 125.196 119.914 -0.327 0.000 2.350 72 V HA 0.433 4.534 4.120 -0.032 0.000 0.285 72 V C -0.475 175.458 176.094 -0.269 0.000 1.014 72 V CA -0.702 61.499 62.300 -0.164 0.000 0.831 72 V CB 0.997 32.910 31.823 0.150 0.000 1.000 72 V HN 0.479 nan 8.190 nan 0.000 0.433 73 F N 3.418 123.341 119.950 -0.047 0.000 2.421 73 F HA 0.585 5.092 4.527 -0.033 0.000 0.337 73 F C 0.668 176.309 175.800 -0.265 0.000 1.105 73 F CA -0.610 57.311 58.000 -0.131 0.000 1.049 73 F CB 1.323 40.178 39.000 -0.241 0.000 1.139 73 F HN 0.312 nan 8.300 nan 0.000 0.479 74 R N 3.370 123.772 120.500 -0.163 0.000 2.278 74 R HA 0.489 4.810 4.340 -0.032 0.000 0.322 74 R C -1.550 174.545 176.300 -0.341 0.000 1.058 74 R CA -0.393 55.343 56.100 -0.607 0.000 0.991 74 R CB 0.648 30.561 30.300 -0.645 0.000 1.140 74 R HN 0.585 nan 8.270 nan 0.000 0.518 75 V N 4.368 124.077 119.914 -0.341 0.000 2.508 75 V HA 0.052 4.153 4.120 -0.032 0.000 0.281 75 V C 0.163 176.106 176.094 -0.252 0.000 1.041 75 V CA -0.138 62.016 62.300 -0.242 0.000 1.016 75 V CB 1.253 32.897 31.823 -0.299 0.000 0.984 75 V HN 0.653 nan 8.190 nan 0.000 0.478 76 Q N 4.972 124.669 119.800 -0.172 0.000 2.368 76 Q HA 0.535 4.856 4.340 -0.032 0.000 0.256 76 Q C -0.889 175.008 176.000 -0.171 0.000 0.980 76 Q CA -0.044 55.672 55.803 -0.144 0.000 0.887 76 Q CB 1.032 29.721 28.738 -0.082 0.000 1.221 76 Q HN 0.700 nan 8.270 nan 0.000 0.458 77 L N 5.216 126.303 121.223 -0.227 0.000 2.431 77 L HA 0.683 5.004 4.340 -0.032 0.000 0.260 77 L C -1.898 174.763 176.870 -0.349 0.000 1.098 77 L CA -2.272 52.343 54.840 -0.375 0.000 0.800 77 L CB 1.008 42.748 42.059 -0.532 0.000 1.210 77 L HN 0.577 nan 8.230 nan 0.000 0.465 78 P HA 0.034 nan 4.420 nan 0.000 0.284 78 P C -1.187 175.950 177.300 -0.271 0.000 1.253 78 P CA -0.410 62.404 63.100 -0.477 0.000 0.800 78 P CB 1.067 32.236 31.700 -0.886 0.000 0.961 79 D N 4.465 124.762 120.400 -0.172 0.000 2.363 79 D HA 0.002 4.623 4.640 -0.032 0.000 0.263 79 D C -0.971 175.209 176.300 -0.201 0.000 1.258 79 D CA -1.788 52.140 54.000 -0.120 0.000 0.907 79 D CB 0.681 41.460 40.800 -0.035 0.000 1.107 79 D HN 0.233 nan 8.370 nan 0.000 0.495 80 P HA -0.156 nan 4.420 nan 0.000 0.219 80 P C 0.716 177.818 177.300 -0.329 0.000 1.146 80 P CA 0.818 63.542 63.100 -0.627 0.000 0.808 80 P CB 0.562 31.496 31.700 -1.277 0.000 0.779 81 N N 0.965 119.522 118.700 -0.237 0.000 2.148 81 N HA -0.050 4.671 4.740 -0.032 0.000 0.186 81 N C 1.265 176.770 175.510 -0.010 0.000 1.031 81 N CA 1.033 54.001 53.050 -0.137 0.000 0.848 81 N CB -0.369 38.046 38.487 -0.120 0.000 1.005 81 N HN 0.315 nan 8.380 nan 0.000 0.427 82 K N 0.186 120.598 120.400 0.021 0.000 2.627 82 K HA 0.097 4.398 4.320 -0.032 0.000 0.212 82 K C -0.502 176.178 176.600 0.133 0.000 1.041 82 K CA -0.175 56.148 56.287 0.061 0.000 1.205 82 K CB -0.168 32.363 32.500 0.051 0.000 0.936 82 K HN 0.023 nan 8.250 nan 0.000 0.489 83 F N 0.799 120.703 119.950 -0.078 0.000 2.458 83 F HA 0.427 4.935 4.527 -0.031 0.000 0.336 83 F C 0.484 176.266 175.800 -0.030 0.000 1.114 83 F CA -1.393 56.569 58.000 -0.064 0.000 0.987 83 F CB 1.205 40.138 39.000 -0.112 0.000 1.130 83 F HN 0.005 nan 8.300 nan 0.000 0.458 84 G N 6.787 115.297 108.800 -0.483 0.000 2.343 84 G HA2 0.379 4.320 3.960 -0.032 0.000 0.254 84 G HA3 0.379 4.320 3.960 -0.032 0.000 0.254 84 G C -0.704 173.891 174.900 -0.510 0.000 1.277 84 G CA -0.423 44.433 45.100 -0.407 0.000 0.909 84 G HN 0.700 nan 8.290 nan 0.000 0.502 85 L N 4.136 125.245 121.223 -0.189 0.000 2.375 85 L HA 0.353 4.674 4.340 -0.032 0.000 0.268 85 L C -0.688 176.183 176.870 0.001 0.000 1.058 85 L CA -1.981 52.830 54.840 -0.048 0.000 0.803 85 L CB 2.198 44.266 42.059 0.015 0.000 1.212 85 L HN 0.407 nan 8.230 nan 0.000 0.451 86 P HA -0.106 nan 4.420 nan 0.000 0.226 86 P C -0.492 176.830 177.300 0.036 0.000 1.146 86 P CA 1.109 64.242 63.100 0.055 0.000 0.773 86 P CB 0.144 31.890 31.700 0.076 0.000 0.772 87 D N -2.254 118.170 120.400 0.041 0.000 2.711 87 D HA 0.088 4.709 4.640 -0.032 0.000 0.204 87 D C -0.755 175.575 176.300 0.050 0.000 1.257 87 D CA -0.348 53.673 54.000 0.036 0.000 0.808 87 D CB 0.145 40.968 40.800 0.038 0.000 1.780 87 D HN -0.386 nan 8.370 nan 0.000 0.537 88 T N 1.751 116.335 114.554 0.049 0.000 3.284 88 T HA 0.254 4.585 4.350 -0.032 0.000 0.249 88 T C 0.744 175.497 174.700 0.089 0.000 0.944 88 T CA 0.282 62.438 62.100 0.092 0.000 0.919 88 T CB -0.209 68.700 68.868 0.069 0.000 1.089 88 T HN 0.385 nan 8.240 nan 0.000 0.576 89 S N -0.041 115.705 115.700 0.077 0.000 2.809 89 S HA 0.259 4.710 4.470 -0.032 0.000 0.248 89 S C 1.184 175.831 174.600 0.079 0.000 1.071 89 S CA -0.512 57.717 58.200 0.049 0.000 1.059 89 S CB -0.234 62.976 63.200 0.018 0.000 0.923 89 S HN 0.262 nan 8.310 nan 0.000 0.516 90 I N 1.281 121.938 120.570 0.146 0.000 3.030 90 I HA 0.236 4.387 4.170 -0.032 0.000 0.270 90 I C 0.891 177.118 176.117 0.184 0.000 1.211 90 I CA 0.474 61.843 61.300 0.114 0.000 1.479 90 I CB -1.278 36.750 38.000 0.047 0.000 1.105 90 I HN 0.720 nan 8.210 nan 0.000 0.447 91 Y N -0.535 119.728 120.300 -0.062 0.000 2.905 91 Y HA 0.536 5.067 4.550 -0.031 0.000 0.322 91 Y C -0.846 175.013 175.900 -0.068 0.000 1.455 91 Y CA -1.603 56.453 58.100 -0.073 0.000 1.083 91 Y CB 1.058 39.454 38.460 -0.106 0.000 1.473 91 Y HN -0.100 nan 8.280 nan 0.000 0.449 92 N N 2.473 120.926 118.700 -0.412 0.000 2.626 92 N HA 0.384 5.105 4.740 -0.032 0.000 0.249 92 N C -2.362 172.732 175.510 -0.694 0.000 1.021 92 N CA -2.798 49.941 53.050 -0.518 0.000 0.886 92 N CB 1.674 40.026 38.487 -0.225 0.000 1.149 92 N HN 0.388 nan 8.380 nan 0.000 0.517 93 P HA -0.147 nan 4.420 nan 0.000 0.231 93 P C 0.109 177.248 177.300 -0.269 0.000 1.154 93 P CA 1.022 63.757 63.100 -0.610 0.000 0.762 93 P CB 0.524 31.950 31.700 -0.457 0.000 0.790 94 E N -0.542 119.515 120.200 -0.237 0.000 2.127 94 E HA -0.012 4.319 4.350 -0.032 0.000 0.191 94 E C 1.812 178.353 176.600 -0.098 0.000 0.964 94 E CA 1.603 57.923 56.400 -0.134 0.000 0.832 94 E CB -0.481 29.151 29.700 -0.114 0.000 0.790 94 E HN 0.390 nan 8.360 nan 0.000 0.465 95 T N -1.578 112.913 114.554 -0.105 0.000 3.044 95 T HA 0.141 4.472 4.350 -0.032 0.000 0.260 95 T C 0.720 175.391 174.700 -0.049 0.000 1.019 95 T CA -0.341 61.722 62.100 -0.061 0.000 0.921 95 T CB 0.315 69.156 68.868 -0.045 0.000 1.053 95 T HN 0.073 nan 8.240 nan 0.000 0.533 96 Q N -0.308 119.457 119.800 -0.059 0.000 2.553 96 Q HA 0.718 5.039 4.340 -0.032 0.000 0.293 96 Q C -1.402 174.575 176.000 -0.038 0.000 1.038 96 Q CA -1.415 54.373 55.803 -0.025 0.000 0.777 96 Q CB 1.675 30.443 28.738 0.051 0.000 1.487 96 Q HN -0.078 nan 8.270 nan 0.000 0.426 97 R N 0.130 120.494 120.500 -0.227 0.000 2.888 97 R HA 0.665 4.986 4.340 -0.032 0.000 0.264 97 R C -0.933 175.059 176.300 -0.513 0.000 1.045 97 R CA -0.887 54.899 56.100 -0.524 0.000 0.962 97 R CB 1.578 31.054 30.300 -1.373 0.000 1.210 97 R HN 0.653 nan 8.270 nan 0.000 0.479 98 L N 0.667 121.522 121.223 -0.612 0.000 2.334 98 L HA 0.723 5.044 4.340 -0.032 0.000 0.273 98 L C -0.531 176.067 176.870 -0.454 0.000 1.013 98 L CA -1.033 53.454 54.840 -0.587 0.000 0.816 98 L CB 2.095 43.692 42.059 -0.769 0.000 1.278 98 L HN 0.160 nan 8.230 nan 0.000 0.431 99 V N -0.424 119.232 119.914 -0.429 0.000 3.049 99 V HA 0.371 4.472 4.120 -0.032 0.000 0.309 99 V C -1.383 174.488 176.094 -0.372 0.000 1.148 99 V CA -0.885 61.224 62.300 -0.319 0.000 0.990 99 V CB 2.144 33.845 31.823 -0.204 0.000 1.039 99 V HN 0.648 nan 8.190 nan 0.000 0.430 100 W N 1.641 122.816 121.300 -0.209 0.000 2.390 100 W HA 0.721 5.362 4.660 -0.031 0.000 0.312 100 W C 0.168 176.616 176.519 -0.119 0.000 1.123 100 W CA -0.438 56.794 57.345 -0.189 0.000 1.202 100 W CB 1.620 30.879 29.460 -0.335 0.000 1.251 100 W HN 0.726 nan 8.180 nan 0.000 0.511 101 A N 3.706 126.700 122.820 0.289 0.000 2.304 101 A HA 0.459 4.760 4.320 -0.032 0.000 0.314 101 A C -0.764 176.958 177.584 0.231 0.000 1.187 101 A CA -0.640 51.474 52.037 0.128 0.000 0.810 101 A CB 0.589 19.600 19.000 0.019 0.000 1.183 101 A HN 0.752 nan 8.150 nan 0.000 0.487 102 C N 2.545 121.930 119.300 0.141 0.000 2.653 102 C HA 0.504 4.945 4.460 -0.032 0.000 0.421 102 C C 1.382 176.351 174.990 -0.036 0.000 1.334 102 C CA 0.784 59.819 59.018 0.029 0.000 1.885 102 C CB -0.126 27.617 27.740 0.005 0.000 2.645 102 C HN 1.050 nan 8.230 nan 0.000 0.601 103 A N 3.746 126.533 122.820 -0.056 0.000 2.340 103 A HA 0.635 4.936 4.320 -0.032 0.000 0.213 103 A C 0.618 178.281 177.584 0.132 0.000 1.299 103 A CA 0.634 52.715 52.037 0.074 0.000 0.994 103 A CB -0.001 19.102 19.000 0.173 0.000 1.132 103 A HN 1.396 nan 8.150 nan 0.000 0.519 104 G N -0.790 107.989 108.800 -0.035 0.000 2.759 104 G HA2 0.546 4.487 3.960 -0.032 0.000 0.297 104 G HA3 0.546 4.487 3.960 -0.032 0.000 0.297 104 G C -1.664 173.079 174.900 -0.263 0.000 1.434 104 G CA -0.266 44.831 45.100 -0.006 0.000 0.980 104 G HN 0.558 nan 8.290 nan 0.000 0.531 105 V N 0.236 119.921 119.914 -0.380 0.000 2.971 105 V HA 0.780 4.881 4.120 -0.032 0.000 0.309 105 V C -0.781 175.041 176.094 -0.453 0.000 1.130 105 V CA -0.839 61.179 62.300 -0.470 0.000 0.964 105 V CB 2.298 33.910 31.823 -0.352 0.000 1.029 105 V HN 0.940 nan 8.190 nan 0.000 0.427 106 E N 2.566 122.459 120.200 -0.511 0.000 2.448 106 E HA 0.468 4.799 4.350 -0.032 0.000 0.288 106 E C -1.850 174.557 176.600 -0.322 0.000 0.936 106 E CA -0.578 55.618 56.400 -0.341 0.000 0.809 106 E CB 1.260 30.764 29.700 -0.327 0.000 1.408 106 E HN 0.610 nan 8.360 nan 0.000 0.393 107 I N 3.618 124.095 120.570 -0.156 0.000 2.308 107 I HA 0.305 4.456 4.170 -0.032 0.000 0.293 107 I C 0.870 176.897 176.117 -0.150 0.000 1.078 107 I CA 0.168 61.361 61.300 -0.179 0.000 1.292 107 I CB 1.306 39.230 38.000 -0.126 0.000 1.423 107 I HN 0.478 nan 8.210 nan 0.000 0.493 108 G N 6.359 115.048 108.800 -0.186 0.000 2.395 108 G HA2 0.571 4.512 3.960 -0.032 0.000 0.283 108 G HA3 0.571 4.512 3.960 -0.032 0.000 0.283 108 G C -0.220 174.546 174.900 -0.224 0.000 1.178 108 G CA -0.657 44.351 45.100 -0.153 0.000 0.837 108 G HN 0.336 nan 8.290 nan 0.000 0.518 109 R N 1.027 121.402 120.500 -0.208 0.000 2.562 109 R HA 0.445 4.766 4.340 -0.032 0.000 0.298 109 R C 0.946 177.130 176.300 -0.192 0.000 0.961 109 R CA -0.344 55.571 56.100 -0.308 0.000 0.881 109 R CB 1.752 31.887 30.300 -0.275 0.000 1.159 109 R HN 0.606 nan 8.270 nan 0.000 0.450 110 G N 1.821 110.495 108.800 -0.210 0.000 2.658 110 G HA2 -0.085 3.856 3.960 -0.032 0.000 0.217 110 G HA3 -0.085 3.856 3.960 -0.032 0.000 0.217 110 G C 0.070 174.922 174.900 -0.079 0.000 1.319 110 G CA 0.028 45.056 45.100 -0.119 0.000 0.885 110 G HN 0.382 nan 8.290 nan 0.000 0.553 111 Q N 1.329 121.086 119.800 -0.071 0.000 2.593 111 Q HA 0.060 4.381 4.340 -0.032 0.000 0.285 111 Q C -1.989 174.000 176.000 -0.020 0.000 1.185 111 Q CA -0.377 55.407 55.803 -0.032 0.000 1.012 111 Q CB -0.350 28.380 28.738 -0.013 0.000 1.322 111 Q HN 0.312 nan 8.270 nan 0.000 0.500 112 P HA 0.191 nan 4.420 nan 0.000 0.279 112 P C -0.523 176.787 177.300 0.017 0.000 1.252 112 P CA -0.623 62.481 63.100 0.006 0.000 0.811 112 P CB 0.639 32.344 31.700 0.009 0.000 1.035 113 L N 1.000 122.235 121.223 0.019 0.000 2.483 113 L HA 0.466 4.787 4.340 -0.032 0.000 0.276 113 L C 1.345 178.233 176.870 0.031 0.000 1.213 113 L CA 1.634 56.491 54.840 0.028 0.000 0.843 113 L CB -0.642 41.434 42.059 0.029 0.000 1.107 113 L HN 0.754 nan 8.230 nan 0.000 0.487 114 G N 1.166 109.988 108.800 0.036 0.000 2.547 114 G HA2 0.571 4.512 3.960 -0.032 0.000 0.291 114 G HA3 0.571 4.512 3.960 -0.032 0.000 0.291 114 G C -1.679 173.245 174.900 0.040 0.000 1.471 114 G CA -0.181 44.940 45.100 0.036 0.000 0.798 114 G HN 0.632 nan 8.290 nan 0.000 0.504 115 V N -1.538 118.401 119.914 0.042 0.000 2.715 115 V HA 1.034 5.135 4.120 -0.032 0.000 0.310 115 V C 0.337 176.457 176.094 0.044 0.000 1.054 115 V CA -0.220 62.114 62.300 0.057 0.000 0.928 115 V CB 1.480 33.340 31.823 0.061 0.000 1.007 115 V HN 1.770 nan 8.190 nan 0.000 0.437 116 G N 3.088 111.927 108.800 0.066 0.000 2.682 116 G HA2 0.667 4.608 3.960 -0.032 0.000 0.300 116 G HA3 0.667 4.608 3.960 -0.032 0.000 0.300 116 G C -1.233 173.702 174.900 0.058 0.000 1.391 116 G CA -0.974 44.154 45.100 0.046 0.000 0.990 116 G HN 0.851 nan 8.290 nan 0.000 0.501 117 L N 0.566 121.802 121.223 0.022 0.000 2.416 117 L HA 0.744 5.065 4.340 -0.032 0.000 0.262 117 L C 0.317 177.162 176.870 -0.041 0.000 1.093 117 L CA -0.713 54.094 54.840 -0.055 0.000 0.801 117 L CB 1.826 43.850 42.059 -0.059 0.000 1.191 117 L HN 0.463 nan 8.230 nan 0.000 0.459 118 S N -0.716 114.834 115.700 -0.250 0.000 2.540 118 S HA 0.841 5.292 4.470 -0.032 0.000 0.275 118 S C -0.248 174.132 174.600 -0.366 0.000 1.123 118 S CA -0.554 57.456 58.200 -0.318 0.000 0.907 118 S CB 2.181 65.140 63.200 -0.402 0.000 1.081 118 S HN 0.920 nan 8.310 nan 0.000 0.476 119 G N 0.793 109.350 108.800 -0.405 0.000 2.706 119 G HA2 0.650 4.591 3.960 -0.032 0.000 0.307 119 G HA3 0.650 4.591 3.960 -0.032 0.000 0.307 119 G C -2.097 172.685 174.900 -0.198 0.000 1.307 119 G CA -0.380 44.557 45.100 -0.271 0.000 0.790 119 G HN 0.655 nan 8.290 nan 0.000 0.503 120 H N -0.541 118.403 119.070 -0.209 0.000 3.029 120 H HA 0.398 4.935 4.556 -0.032 0.000 0.358 120 H C -2.262 172.950 175.328 -0.194 0.000 1.129 120 H CA -1.333 54.626 56.048 -0.149 0.000 1.230 120 H CB 2.908 32.667 29.762 -0.004 0.000 1.827 120 H HN 0.114 nan 8.280 nan 0.000 0.530 121 P HA 0.018 nan 4.420 nan 0.000 0.223 121 P C -0.175 176.838 177.300 -0.479 0.000 1.151 121 P CA 1.244 64.091 63.100 -0.423 0.000 0.787 121 P CB 0.124 31.357 31.700 -0.778 0.000 0.788 122 F N -3.020 117.158 119.950 0.381 0.000 2.577 122 F HA 0.256 4.764 4.527 -0.031 0.000 0.342 122 F C 0.211 175.883 175.800 -0.213 0.000 1.479 122 F CA -1.297 56.735 58.000 0.053 0.000 1.110 122 F CB 0.007 39.034 39.000 0.046 0.000 1.306 122 F HN -0.201 nan 8.300 nan 0.000 0.554 123 Y N 2.006 122.199 120.300 -0.179 0.000 2.597 123 Y HA 0.042 4.573 4.550 -0.031 0.000 0.336 123 Y C 0.686 176.449 175.900 -0.229 0.000 1.216 123 Y CA -0.198 57.722 58.100 -0.300 0.000 1.463 123 Y CB 0.498 38.808 38.460 -0.249 0.000 1.303 123 Y HN 0.280 nan 8.280 nan 0.000 0.576 124 N N 5.631 123.981 118.700 -0.583 0.000 2.807 124 N HA 0.080 4.801 4.740 -0.032 0.000 0.259 124 N C -1.368 173.920 175.510 -0.371 0.000 1.149 124 N CA -0.181 52.632 53.050 -0.395 0.000 1.042 124 N CB -0.158 38.111 38.487 -0.363 0.000 1.367 124 N HN 0.559 nan 8.380 nan 0.000 0.516 125 K N 4.056 124.349 120.400 -0.178 0.000 2.449 125 K HA 0.141 4.442 4.320 -0.032 0.000 0.257 125 K C 0.349 176.872 176.600 -0.128 0.000 0.989 125 K CA -0.612 55.569 56.287 -0.176 0.000 0.916 125 K CB 0.911 33.158 32.500 -0.422 0.000 1.136 125 K HN 0.279 nan 8.250 nan 0.000 0.439 126 L N 3.825 125.021 121.223 -0.046 0.000 1.973 126 L HA -0.028 4.293 4.340 -0.032 0.000 0.208 126 L C -0.406 176.479 176.870 0.024 0.000 1.073 126 L CA 2.137 56.971 54.840 -0.010 0.000 0.746 126 L CB -0.156 41.911 42.059 0.013 0.000 0.891 126 L HN 0.922 nan 8.230 nan 0.000 0.433 127 D N -3.638 116.827 120.400 0.107 0.000 2.755 127 D HA 0.164 4.786 4.640 -0.032 0.000 0.277 127 D C -1.511 175.007 176.300 0.363 0.000 1.261 127 D CA -0.661 53.441 54.000 0.171 0.000 0.759 127 D CB -0.052 40.826 40.800 0.129 0.000 1.279 127 D HN -0.023 nan 8.370 nan 0.000 0.420 128 D N -0.803 119.822 120.400 0.374 0.000 2.358 128 D HA 0.324 4.945 4.640 -0.032 0.000 0.258 128 D C 0.780 177.249 176.300 0.283 0.000 1.223 128 D CA 0.158 54.402 54.000 0.407 0.000 0.886 128 D CB 0.799 41.779 40.800 0.301 0.000 1.120 128 D HN 0.453 nan 8.370 nan 0.000 0.482 129 T N -0.085 114.648 114.554 0.300 0.000 3.085 129 T HA 0.087 4.419 4.350 -0.032 0.000 0.264 129 T C 1.270 176.088 174.700 0.197 0.000 1.019 129 T CA -0.339 61.909 62.100 0.246 0.000 0.910 129 T CB 0.089 69.154 68.868 0.329 0.000 1.059 129 T HN 0.500 nan 8.240 nan 0.000 0.542 130 E N 2.193 122.494 120.200 0.169 0.000 2.152 130 E HA -0.070 4.261 4.350 -0.032 0.000 0.192 130 E C 0.522 177.147 176.600 0.041 0.000 0.983 130 E CA 1.194 57.655 56.400 0.101 0.000 0.818 130 E CB 0.186 29.732 29.700 -0.257 0.000 0.758 130 E HN 0.643 nan 8.360 nan 0.000 0.467 131 S N -0.164 115.557 115.700 0.035 0.000 2.619 131 S HA 0.016 4.467 4.470 -0.032 0.000 0.179 131 S C -0.459 174.151 174.600 0.016 0.000 0.810 131 S CA -0.171 58.032 58.200 0.006 0.000 0.898 131 S CB -0.877 62.296 63.200 -0.044 0.000 1.650 131 S HN 0.208 nan 8.310 nan 0.000 0.554 132 S N 1.468 117.209 115.700 0.069 0.000 2.702 132 S HA 0.019 4.470 4.470 -0.032 0.000 0.314 132 S C 1.110 175.760 174.600 0.083 0.000 1.244 132 S CA -0.048 58.212 58.200 0.099 0.000 1.058 132 S CB -0.097 63.175 63.200 0.120 0.000 0.783 132 S HN 0.522 nan 8.310 nan 0.000 0.503 133 H N 2.750 121.849 119.070 0.048 0.000 2.472 133 H HA -0.162 4.375 4.556 -0.031 0.000 0.296 133 H C 1.166 176.513 175.328 0.033 0.000 1.120 133 H CA 1.852 57.921 56.048 0.035 0.000 1.250 133 H CB -0.100 29.682 29.762 0.033 0.000 1.366 133 H HN 0.909 nan 8.280 nan 0.000 0.524 134 A N -1.242 121.676 122.820 0.162 0.000 5.534 134 A HA 0.560 4.861 4.320 -0.032 0.000 0.112 134 A C -0.550 177.087 177.584 0.088 0.000 1.126 134 A CA 0.125 52.227 52.037 0.108 0.000 1.849 134 A CB -0.615 18.449 19.000 0.108 0.000 2.644 134 A HN 0.348 nan 8.150 nan 0.000 1.204 135 A N -0.537 122.326 122.820 0.071 0.000 2.292 135 A HA 0.711 5.012 4.320 -0.032 0.000 0.265 135 A C 0.642 178.265 177.584 0.064 0.000 1.133 135 A CA 0.982 53.055 52.037 0.060 0.000 0.807 135 A CB -0.351 18.675 19.000 0.043 0.000 1.102 135 A HN 2.283 nan 8.150 nan 0.000 0.502 136 T N -2.644 111.942 114.554 0.054 0.000 2.778 136 T HA 0.610 4.941 4.350 -0.032 0.000 0.293 136 T C 0.141 174.861 174.700 0.034 0.000 1.144 136 T CA -0.001 62.131 62.100 0.052 0.000 1.010 136 T CB 0.383 69.292 68.868 0.068 0.000 1.325 136 T HN 1.628 nan 8.240 nan 0.000 0.515 137 S N 1.163 116.881 115.700 0.029 0.000 2.549 137 S HA 0.071 4.522 4.470 -0.032 0.000 0.278 137 S C 0.293 174.898 174.600 0.010 0.000 1.344 137 S CA -0.440 57.770 58.200 0.016 0.000 1.025 137 S CB -0.553 62.654 63.200 0.011 0.000 0.851 137 S HN 1.019 nan 8.310 nan 0.000 0.530 138 N N 0.306 119.008 118.700 0.003 0.000 2.492 138 N HA 0.068 4.789 4.740 -0.032 0.000 0.260 138 N C -0.166 175.339 175.510 -0.008 0.000 1.215 138 N CA -0.398 52.651 53.050 -0.002 0.000 0.923 138 N CB 0.447 38.932 38.487 -0.004 0.000 1.092 138 N HN 0.488 nan 8.380 nan 0.000 0.448 139 V N 3.273 123.181 119.914 -0.011 0.000 2.159 139 V HA -0.003 4.098 4.120 -0.032 0.000 0.296 139 V C 1.619 177.699 176.094 -0.022 0.000 1.762 139 V CA 0.364 62.653 62.300 -0.019 0.000 1.708 139 V CB -1.827 29.982 31.823 -0.022 0.000 1.484 139 V HN 0.799 nan 8.190 nan 0.000 0.512 140 S N 1.106 116.793 115.700 -0.021 0.000 2.412 140 S HA -0.095 4.356 4.470 -0.032 0.000 0.199 140 S C 1.385 175.967 174.600 -0.031 0.000 1.099 140 S CA 1.418 59.604 58.200 -0.023 0.000 1.243 140 S CB 0.132 63.320 63.200 -0.020 0.000 0.996 140 S HN 0.665 nan 8.310 nan 0.000 0.402 141 E N -0.096 120.083 120.200 -0.036 0.000 3.952 141 E HA 0.140 4.471 4.350 -0.032 0.000 0.223 141 E C -1.069 175.496 176.600 -0.057 0.000 1.295 141 E CA 0.043 56.415 56.400 -0.046 0.000 1.670 141 E CB 0.551 30.224 29.700 -0.045 0.000 1.588 141 E HN 0.401 nan 8.360 nan 0.000 0.664 142 D N 0.926 121.291 120.400 -0.058 0.000 2.464 142 D HA 0.243 4.864 4.640 -0.032 0.000 0.243 142 D C -0.327 175.943 176.300 -0.049 0.000 1.104 142 D CA -0.183 53.774 54.000 -0.070 0.000 0.883 142 D CB 1.714 42.457 40.800 -0.095 0.000 1.050 142 D HN 0.006 nan 8.370 nan 0.000 0.524 143 V N 3.594 123.481 119.914 -0.045 0.000 3.214 143 V HA 0.245 4.346 4.120 -0.032 0.000 0.330 143 V C 1.050 177.129 176.094 -0.025 0.000 1.403 143 V CA -0.367 61.915 62.300 -0.030 0.000 1.143 143 V CB -0.627 31.178 31.823 -0.029 0.000 1.098 143 V HN 0.303 nan 8.190 nan 0.000 0.463 144 R N 1.890 122.378 120.500 -0.020 0.000 2.522 144 R HA 0.215 4.536 4.340 -0.032 0.000 0.284 144 R C -0.554 175.785 176.300 0.065 0.000 1.032 144 R CA 0.343 56.451 56.100 0.013 0.000 1.049 144 R CB 0.342 30.666 30.300 0.041 0.000 0.956 144 R HN 0.353 nan 8.270 nan 0.000 0.422 145 D N 0.734 121.148 120.400 0.024 0.000 2.449 145 D HA 0.113 4.734 4.640 -0.032 0.000 0.250 145 D C -0.529 175.764 176.300 -0.010 0.000 1.050 145 D CA -0.614 53.387 54.000 0.001 0.000 1.024 145 D CB 1.075 41.833 40.800 -0.071 0.000 1.218 145 D HN 0.335 nan 8.370 nan 0.000 0.566 146 N N 0.964 119.632 118.700 -0.053 0.000 2.414 146 N HA 0.302 5.023 4.740 -0.032 0.000 0.256 146 N C -0.922 174.503 175.510 -0.143 0.000 1.029 146 N CA -0.229 52.763 53.050 -0.095 0.000 0.948 146 N CB 0.753 39.175 38.487 -0.109 0.000 1.102 146 N HN 0.267 nan 8.380 nan 0.000 0.496 147 V N 0.712 120.509 119.914 -0.196 0.000 3.130 147 V HA 0.875 4.976 4.120 -0.032 0.000 0.310 147 V C -0.298 175.634 176.094 -0.269 0.000 1.158 147 V CA -0.823 61.309 62.300 -0.280 0.000 1.029 147 V CB 1.442 32.958 31.823 -0.512 0.000 1.057 147 V HN 0.708 nan 8.190 nan 0.000 0.436 148 S N 0.896 116.462 115.700 -0.223 0.000 2.661 148 S HA 0.961 5.412 4.470 -0.032 0.000 0.285 148 S C -0.997 173.501 174.600 -0.170 0.000 1.138 148 S CA -0.285 57.792 58.200 -0.204 0.000 0.855 148 S CB 1.717 64.824 63.200 -0.155 0.000 1.136 148 S HN 2.401 nan 8.310 nan 0.000 0.484 149 V N 1.265 121.053 119.914 -0.209 0.000 3.036 149 V HA 0.422 4.523 4.120 -0.032 0.000 0.288 149 V C -2.162 173.739 176.094 -0.322 0.000 1.407 149 V CA -0.652 61.537 62.300 -0.184 0.000 0.983 149 V CB 2.093 33.861 31.823 -0.091 0.000 1.128 149 V HN 1.233 nan 8.190 nan 0.000 0.439 150 D N 5.118 125.388 120.400 -0.217 0.000 2.264 150 D HA 0.277 4.898 4.640 -0.032 0.000 0.250 150 D C -0.145 176.053 176.300 -0.170 0.000 1.113 150 D CA -0.003 53.879 54.000 -0.197 0.000 0.871 150 D CB 0.785 41.557 40.800 -0.046 0.000 1.167 150 D HN 0.549 nan 8.370 nan 0.000 0.447 151 Y N 0.446 120.669 120.300 -0.128 0.000 2.188 151 Y HA 0.020 4.550 4.550 -0.034 0.000 0.360 151 Y C 1.688 177.582 175.900 -0.010 0.000 1.324 151 Y CA -0.776 57.222 58.100 -0.169 0.000 1.726 151 Y CB 0.646 38.758 38.460 -0.580 0.000 1.536 151 Y HN 0.303 nan 8.280 nan 0.000 0.628 152 K N 1.478 122.010 120.400 0.220 0.000 2.319 152 K HA -0.011 4.290 4.320 -0.032 0.000 0.265 152 K C -0.656 176.098 176.600 0.256 0.000 1.000 152 K CA -0.421 55.962 56.287 0.160 0.000 0.943 152 K CB 0.574 33.139 32.500 0.107 0.000 0.950 152 K HN 0.690 nan 8.250 nan 0.000 0.485 153 Q N 2.621 122.540 119.800 0.198 0.000 2.314 153 Q HA 0.219 4.540 4.340 -0.032 0.000 0.259 153 Q C -1.397 174.700 176.000 0.162 0.000 0.951 153 Q CA -0.435 55.487 55.803 0.198 0.000 0.909 153 Q CB 1.412 30.242 28.738 0.153 0.000 1.236 153 Q HN 0.694 nan 8.270 nan 0.000 0.444 154 T N 3.410 118.062 114.554 0.164 0.000 2.906 154 T HA 0.517 4.848 4.350 -0.032 0.000 0.295 154 T C -1.131 173.641 174.700 0.120 0.000 1.075 154 T CA -0.754 61.431 62.100 0.141 0.000 1.005 154 T CB 1.802 70.767 68.868 0.162 0.000 1.136 154 T HN 0.593 nan 8.240 nan 0.000 0.498 155 Q N 1.336 121.202 119.800 0.109 0.000 2.313 155 Q HA 0.564 4.885 4.340 -0.032 0.000 0.255 155 Q C -1.736 174.325 176.000 0.102 0.000 0.944 155 Q CA -0.762 55.110 55.803 0.116 0.000 0.881 155 Q CB 2.291 31.021 28.738 -0.014 0.000 1.375 155 Q HN 0.644 nan 8.270 nan 0.000 0.422 156 L N -0.820 120.526 121.223 0.204 0.000 2.469 156 L HA 0.985 5.306 4.340 -0.032 0.000 0.256 156 L C -1.627 175.416 176.870 0.287 0.000 1.006 156 L CA -0.700 54.249 54.840 0.183 0.000 0.832 156 L CB 2.415 44.591 42.059 0.195 0.000 1.421 156 L HN 0.696 nan 8.230 nan 0.000 0.410 157 C N 4.020 123.456 119.300 0.226 0.000 2.607 157 C HA 0.831 5.272 4.460 -0.032 0.000 0.350 157 C C -1.337 173.785 174.990 0.220 0.000 1.101 157 C CA -0.334 58.863 59.018 0.297 0.000 1.282 157 C CB 0.546 28.539 27.740 0.421 0.000 1.825 157 C HN 0.757 nan 8.230 nan 0.000 0.460 158 I N 6.636 127.333 120.570 0.212 0.000 2.436 158 I HA 0.495 4.646 4.170 -0.032 0.000 0.289 158 I C -0.453 175.758 176.117 0.157 0.000 1.010 158 I CA -0.585 60.807 61.300 0.152 0.000 1.098 158 I CB 1.490 39.521 38.000 0.050 0.000 1.266 158 I HN 0.583 nan 8.210 nan 0.000 0.434 159 L N 4.888 126.207 121.223 0.159 0.000 2.346 159 L HA 0.933 5.254 4.340 -0.032 0.000 0.274 159 L C 0.320 176.901 176.870 -0.482 0.000 1.007 159 L CA -0.286 54.585 54.840 0.051 0.000 0.818 159 L CB 2.264 44.501 42.059 0.297 0.000 1.284 159 L HN 0.846 nan 8.230 nan 0.000 0.424 160 G N -0.019 108.456 108.800 -0.541 0.000 2.495 160 G HA2 0.327 4.268 3.960 -0.032 0.000 0.294 160 G HA3 0.327 4.268 3.960 -0.032 0.000 0.294 160 G C -0.600 174.180 174.900 -0.199 0.000 1.397 160 G CA -0.220 44.346 45.100 -0.891 0.000 0.790 160 G HN 0.706 nan 8.290 nan 0.000 0.486 161 C N -0.929 118.374 119.300 0.005 0.000 2.647 161 C HA 0.817 5.258 4.460 -0.032 0.000 0.296 161 C C 0.744 175.845 174.990 0.184 0.000 1.403 161 C CA -0.233 58.958 59.018 0.289 0.000 1.781 161 C CB -1.407 26.575 27.740 0.405 0.000 2.464 161 C HN 1.652 nan 8.230 nan 0.000 0.559 162 A N 1.329 124.015 122.820 -0.223 0.000 2.540 162 A HA 0.830 5.131 4.320 -0.032 0.000 0.297 162 A C -2.950 173.937 177.584 -1.162 0.000 1.056 162 A CA -0.950 50.673 52.037 -0.690 0.000 0.700 162 A CB 0.994 19.855 19.000 -0.231 0.000 1.280 162 A HN 0.167 nan 8.150 nan 0.000 0.398 163 P HA 0.259 nan 4.420 nan 0.000 0.267 163 P C 0.158 177.141 177.300 -0.529 0.000 1.201 163 P CA 0.478 62.910 63.100 -1.114 0.000 0.775 163 P CB 0.629 31.845 31.700 -0.807 0.000 0.854 164 A N 2.686 125.299 122.820 -0.344 0.000 2.322 164 A HA 0.512 4.813 4.320 -0.032 0.000 0.269 164 A C 0.246 177.689 177.584 -0.235 0.000 1.094 164 A CA -0.585 51.298 52.037 -0.256 0.000 0.807 164 A CB -0.206 18.662 19.000 -0.220 0.000 1.047 164 A HN 0.455 nan 8.150 nan 0.000 0.487 165 I N 0.726 121.167 120.570 -0.215 0.000 2.437 165 I HA 0.570 4.721 4.170 -0.032 0.000 0.298 165 I C 0.875 176.859 176.117 -0.223 0.000 0.984 165 I CA 0.211 61.399 61.300 -0.187 0.000 1.214 165 I CB 1.976 39.893 38.000 -0.138 0.000 1.365 165 I HN 0.692 nan 8.210 nan 0.000 0.469 166 G N 3.558 112.246 108.800 -0.188 0.000 2.630 166 G HA2 0.775 4.716 3.960 -0.032 0.000 0.296 166 G HA3 0.775 4.716 3.960 -0.032 0.000 0.296 166 G C -1.463 173.394 174.900 -0.073 0.000 1.285 166 G CA -0.469 44.529 45.100 -0.169 0.000 0.958 166 G HN 0.664 nan 8.290 nan 0.000 0.479 167 E N -0.885 119.307 120.200 -0.013 0.000 2.416 167 E HA 0.704 5.035 4.350 -0.032 0.000 0.273 167 E C -1.357 175.281 176.600 0.063 0.000 0.935 167 E CA -1.013 55.367 56.400 -0.033 0.000 0.784 167 E CB 2.544 32.177 29.700 -0.112 0.000 1.301 167 E HN 0.788 nan 8.360 nan 0.000 0.454 168 H N -0.688 118.232 119.070 -0.250 0.000 2.969 168 H HA 0.228 4.764 4.556 -0.032 0.000 0.304 168 H C -2.026 173.054 175.328 -0.414 0.000 1.400 168 H CA -1.131 54.780 56.048 -0.229 0.000 1.182 168 H CB -0.007 29.717 29.762 -0.063 0.000 1.865 168 H HN 0.645 nan 8.280 nan 0.000 0.512 169 W N 1.131 122.370 121.300 -0.103 0.000 2.365 169 W HA 0.717 5.357 4.660 -0.033 0.000 0.316 169 W C -0.004 176.429 176.519 -0.144 0.000 1.164 169 W CA 0.115 57.362 57.345 -0.164 0.000 1.204 169 W CB 1.784 31.194 29.460 -0.083 0.000 1.213 169 W HN 0.868 nan 8.180 nan 0.000 0.539 170 A N 2.389 125.236 122.820 0.044 0.000 2.569 170 A HA 0.571 4.872 4.320 -0.032 0.000 0.290 170 A C -1.146 176.478 177.584 0.067 0.000 1.136 170 A CA -1.187 50.879 52.037 0.048 0.000 0.710 170 A CB 1.402 20.398 19.000 -0.007 0.000 1.303 170 A HN 0.552 nan 8.150 nan 0.000 0.413 171 K N 0.882 121.313 120.400 0.052 0.000 2.436 171 K HA 0.323 4.624 4.320 -0.032 0.000 0.282 171 K C 0.606 177.227 176.600 0.034 0.000 1.044 171 K CA 0.486 56.798 56.287 0.042 0.000 1.028 171 K CB 0.147 32.666 32.500 0.032 0.000 0.919 171 K HN 0.887 nan 8.250 nan 0.000 0.474 172 G N 2.680 111.502 108.800 0.038 0.000 2.569 172 G HA2 0.025 3.966 3.960 -0.032 0.000 0.249 172 G HA3 0.025 3.966 3.960 -0.032 0.000 0.249 172 G C -0.548 174.363 174.900 0.018 0.000 1.216 172 G CA -0.583 44.534 45.100 0.029 0.000 0.845 172 G HN 0.660 nan 8.290 nan 0.000 0.568 173 T N 1.291 115.852 114.554 0.012 0.000 2.793 173 T HA 0.353 4.684 4.350 -0.032 0.000 0.289 173 T C 0.905 175.609 174.700 0.008 0.000 0.956 173 T CA 0.361 62.466 62.100 0.008 0.000 1.177 173 T CB 0.613 69.484 68.868 0.004 0.000 0.897 173 T HN 0.827 nan 8.240 nan 0.000 0.533 174 A N 4.685 127.509 122.820 0.007 0.000 2.526 174 A HA 0.374 4.675 4.320 -0.032 0.000 0.267 174 A C 1.052 178.638 177.584 0.004 0.000 1.095 174 A CA -0.611 51.429 52.037 0.006 0.000 0.775 174 A CB -0.329 18.675 19.000 0.005 0.000 1.036 174 A HN 0.919 nan 8.150 nan 0.000 0.510 175 S N 2.989 118.692 115.700 0.004 0.000 2.562 175 S HA 0.202 4.653 4.470 -0.032 0.000 0.281 175 S C 1.096 175.697 174.600 0.002 0.000 1.333 175 S CA -0.465 57.736 58.200 0.003 0.000 1.052 175 S CB 1.063 64.265 63.200 0.004 0.000 0.884 175 S HN 0.582 nan 8.310 nan 0.000 0.506 176 K N 2.503 122.904 120.400 0.002 0.000 2.015 176 K HA -0.144 4.157 4.320 -0.032 0.000 0.216 176 K C 2.648 179.249 176.600 0.001 0.000 1.052 176 K CA 2.154 58.442 56.287 0.001 0.000 0.937 176 K CB -1.436 31.064 32.500 0.000 0.000 0.719 176 K HN 0.916 nan 8.250 nan 0.000 0.446 177 S N 0.045 115.746 115.700 0.001 0.000 2.359 177 S HA -0.143 4.308 4.470 -0.032 0.000 0.222 177 S C 1.198 175.799 174.600 0.001 0.000 1.038 177 S CA 0.857 59.057 58.200 0.001 0.000 1.051 177 S CB -0.068 63.133 63.200 0.001 0.000 0.944 177 S HN 0.097 nan 8.310 nan 0.000 0.433 178 R N 2.766 123.267 120.500 0.001 0.000 2.363 178 R HA 0.448 4.770 4.340 -0.032 0.000 0.297 178 R C -2.901 173.399 176.300 0.001 0.000 1.208 178 R CA -2.363 53.737 56.100 0.001 0.000 1.121 178 R CB 0.992 31.292 30.300 0.001 0.000 1.124 178 R HN 0.408 nan 8.270 nan 0.000 0.561 179 P HA -0.004 nan 4.420 nan 0.000 0.271 179 P C -0.460 176.840 177.300 0.000 0.000 1.233 179 P CA -0.541 62.559 63.100 0.000 0.000 0.789 179 P CB 1.003 32.703 31.700 -0.000 0.000 0.951 180 L N 2.029 123.252 121.223 0.000 0.000 2.287 180 L HA 0.172 4.493 4.340 -0.032 0.000 0.280 180 L C 0.450 177.319 176.870 -0.001 0.000 1.055 180 L CA -0.153 54.687 54.840 -0.000 0.000 0.863 180 L CB -0.158 41.902 42.059 0.001 0.000 1.245 180 L HN 0.409 nan 8.230 nan 0.000 0.432 181 S N 2.598 118.297 115.700 -0.002 0.000 2.563 181 S HA 0.082 4.533 4.470 -0.032 0.000 0.294 181 S C 0.248 174.845 174.600 -0.004 0.000 1.279 181 S CA -0.519 57.679 58.200 -0.003 0.000 1.069 181 S CB 0.350 63.548 63.200 -0.004 0.000 0.828 181 S HN 0.610 nan 8.310 nan 0.000 0.497 182 Q N 2.309 122.106 119.800 -0.004 0.000 2.310 182 Q HA 0.355 4.676 4.340 -0.032 0.000 0.315 182 Q C 1.468 177.464 176.000 -0.007 0.000 1.081 182 Q CA 1.940 57.740 55.803 -0.005 0.000 0.981 182 Q CB -0.230 28.505 28.738 -0.005 0.000 1.184 182 Q HN 1.428 nan 8.270 nan 0.000 0.389 183 G N 3.303 112.098 108.800 -0.007 0.000 2.308 183 G HA2 -0.231 3.710 3.960 -0.032 0.000 0.221 183 G HA3 -0.231 3.710 3.960 -0.032 0.000 0.221 183 G C 0.063 174.957 174.900 -0.010 0.000 1.032 183 G CA 0.022 45.116 45.100 -0.010 0.000 0.623 183 G HN 0.700 nan 8.290 nan 0.000 0.506 184 D N 0.579 120.974 120.400 -0.008 0.000 2.368 184 D HA 0.324 4.945 4.640 -0.032 0.000 0.240 184 D C 0.792 177.086 176.300 -0.009 0.000 1.169 184 D CA 0.679 54.674 54.000 -0.009 0.000 0.906 184 D CB 1.396 42.192 40.800 -0.007 0.000 1.187 184 D HN 0.418 nan 8.370 nan 0.000 0.435 185 C N 3.759 123.052 119.300 -0.012 0.000 2.514 185 C HA 0.391 4.832 4.460 -0.032 0.000 0.392 185 C C -1.765 173.219 174.990 -0.011 0.000 1.294 185 C CA -1.352 57.658 59.018 -0.014 0.000 1.957 185 C CB 0.098 27.825 27.740 -0.020 0.000 2.541 185 C HN 0.432 nan 8.230 nan 0.000 0.569 186 P HA 0.407 nan 4.420 nan 0.000 0.276 186 P C -2.814 174.485 177.300 -0.002 0.000 1.261 186 P CA -1.005 62.095 63.100 -0.001 0.000 0.800 186 P CB 0.276 31.979 31.700 0.006 0.000 1.066 187 P HA 0.267 nan 4.420 nan 0.000 0.288 187 P C -0.774 176.549 177.300 0.040 0.000 1.267 187 P CA -0.337 62.771 63.100 0.014 0.000 0.815 187 P CB 0.878 32.590 31.700 0.019 0.000 0.989 188 L N 2.235 123.487 121.223 0.049 0.000 2.292 188 L HA 0.445 4.766 4.340 -0.032 0.000 0.284 188 L C 0.745 177.796 176.870 0.300 0.000 1.065 188 L CA -0.012 54.920 54.840 0.153 0.000 0.806 188 L CB 0.435 42.505 42.059 0.018 0.000 1.175 188 L HN 0.578 nan 8.230 nan 0.000 0.431 189 E N 2.606 122.986 120.200 0.299 0.000 2.199 189 E HA 0.337 4.668 4.350 -0.032 0.000 0.265 189 E C -1.354 175.202 176.600 -0.073 0.000 0.882 189 E CA -0.930 55.566 56.400 0.159 0.000 0.759 189 E CB 2.336 32.055 29.700 0.033 0.000 1.148 189 E HN 0.392 nan 8.360 nan 0.000 0.412 190 L N 4.242 125.243 121.223 -0.370 0.000 2.367 190 L HA 0.302 4.623 4.340 -0.032 0.000 0.275 190 L C -0.781 175.776 176.870 -0.521 0.000 1.129 190 L CA 0.558 54.851 54.840 -0.913 0.000 0.839 190 L CB 0.412 41.910 42.059 -0.935 0.000 1.133 190 L HN 0.461 nan 8.230 nan 0.000 0.453 191 K N 4.097 124.141 120.400 -0.593 0.000 2.345 191 K HA 0.417 4.718 4.320 -0.032 0.000 0.255 191 K C -0.943 175.497 176.600 -0.266 0.000 0.934 191 K CA -0.864 55.188 56.287 -0.392 0.000 0.801 191 K CB 1.304 33.553 32.500 -0.418 0.000 1.137 191 K HN 0.590 nan 8.250 nan 0.000 0.424 192 N N 1.137 119.745 118.700 -0.153 0.000 2.509 192 N HA 0.318 5.039 4.740 -0.032 0.000 0.287 192 N C -0.461 175.025 175.510 -0.041 0.000 1.121 192 N CA 0.103 53.098 53.050 -0.092 0.000 0.977 192 N CB 1.899 40.335 38.487 -0.085 0.000 1.167 192 N HN 0.577 nan 8.380 nan 0.000 0.476 193 T N -1.013 113.521 114.554 -0.034 0.000 2.775 193 T HA 0.265 4.596 4.350 -0.032 0.000 0.320 193 T C -1.175 173.485 174.700 -0.066 0.000 1.597 193 T CA -0.600 61.484 62.100 -0.027 0.000 1.022 193 T CB 0.531 69.408 68.868 0.015 0.000 1.485 193 T HN 0.022 nan 8.240 nan 0.000 0.494 194 V N 3.423 123.300 119.914 -0.062 0.000 2.775 194 V HA 0.385 4.486 4.120 -0.032 0.000 0.299 194 V C 0.400 176.423 176.094 -0.118 0.000 1.062 194 V CA -0.453 61.797 62.300 -0.084 0.000 1.063 194 V CB 1.058 32.861 31.823 -0.033 0.000 0.994 194 V HN 0.711 nan 8.190 nan 0.000 0.483 195 L N 4.920 126.046 121.223 -0.161 0.000 2.282 195 L HA 0.355 4.676 4.340 -0.032 0.000 0.287 195 L C 0.428 177.255 176.870 -0.072 0.000 1.075 195 L CA -0.048 54.645 54.840 -0.244 0.000 0.839 195 L CB 0.241 42.034 42.059 -0.443 0.000 1.219 195 L HN 0.724 nan 8.230 nan 0.000 0.434 196 E N 1.342 121.502 120.200 -0.067 0.000 2.280 196 E HA 0.159 4.490 4.350 -0.032 0.000 0.264 196 E C -0.789 175.835 176.600 0.040 0.000 1.064 196 E CA -0.877 55.510 56.400 -0.021 0.000 0.900 196 E CB 1.154 30.755 29.700 -0.164 0.000 1.123 196 E HN 0.376 nan 8.360 nan 0.000 0.418 197 D N -0.601 119.855 120.400 0.093 0.000 2.424 197 D HA 0.219 4.840 4.640 -0.032 0.000 0.244 197 D C 0.842 177.176 176.300 0.057 0.000 1.134 197 D CA 1.670 55.724 54.000 0.090 0.000 0.881 197 D CB 0.447 41.315 40.800 0.113 0.000 1.191 197 D HN 0.558 nan 8.370 nan 0.000 0.445 198 G N 3.339 112.196 108.800 0.094 0.000 2.279 198 G HA2 -0.229 3.712 3.960 -0.032 0.000 0.223 198 G HA3 -0.229 3.712 3.960 -0.032 0.000 0.223 198 G C 0.088 175.063 174.900 0.125 0.000 1.015 198 G CA 0.019 45.173 45.100 0.090 0.000 0.621 198 G HN 0.637 nan 8.290 nan 0.000 0.506 199 D N 1.913 122.394 120.400 0.136 0.000 2.400 199 D HA 0.387 5.008 4.640 -0.032 0.000 0.238 199 D C 1.175 177.657 176.300 0.303 0.000 1.157 199 D CA 0.391 54.489 54.000 0.163 0.000 0.889 199 D CB 0.414 41.258 40.800 0.074 0.000 1.199 199 D HN 0.131 nan 8.370 nan 0.000 0.436 200 M N 1.109 120.860 119.600 0.252 0.000 2.342 200 M HA 0.223 4.684 4.480 -0.032 0.000 0.332 200 M C 0.291 176.765 176.300 0.290 0.000 1.166 200 M CA -0.863 54.579 55.300 0.236 0.000 1.086 200 M CB 1.240 33.944 32.600 0.174 0.000 1.541 200 M HN 0.169 nan 8.290 nan 0.000 0.462 201 V N -0.928 119.068 119.914 0.136 0.000 3.234 201 V HA 0.480 4.581 4.120 -0.032 0.000 0.317 201 V C -0.242 175.947 176.094 0.159 0.000 1.081 201 V CA -1.062 61.297 62.300 0.098 0.000 1.037 201 V CB 1.163 32.895 31.823 -0.152 0.000 1.148 201 V HN 0.855 nan 8.190 nan 0.000 0.453 202 D N 1.054 121.586 120.400 0.220 0.000 2.417 202 D HA 0.219 4.840 4.640 -0.032 0.000 0.250 202 D C 1.134 177.479 176.300 0.076 0.000 1.166 202 D CA 0.746 54.851 54.000 0.175 0.000 0.881 202 D CB 1.263 42.152 40.800 0.149 0.000 1.164 202 D HN 0.962 nan 8.370 nan 0.000 0.467 203 T N 0.622 115.157 114.554 -0.031 0.000 3.054 203 T HA 0.377 4.708 4.350 -0.032 0.000 0.255 203 T C 1.355 176.035 174.700 -0.033 0.000 1.035 203 T CA 0.126 62.083 62.100 -0.239 0.000 0.941 203 T CB 0.346 68.584 68.868 -1.051 0.000 1.026 203 T HN 0.695 nan 8.240 nan 0.000 0.533 204 G N 0.471 109.291 108.800 0.032 0.000 2.183 204 G HA2 -0.184 3.757 3.960 -0.032 0.000 0.168 204 G HA3 -0.184 3.757 3.960 -0.032 0.000 0.168 204 G C 0.134 174.971 174.900 -0.106 0.000 1.008 204 G CA -0.190 44.886 45.100 -0.039 0.000 0.677 204 G HN 0.507 nan 8.290 nan 0.000 0.498 205 Y N 1.144 121.512 120.300 0.114 0.000 2.584 205 Y HA 0.468 5.001 4.550 -0.029 0.000 0.254 205 Y C 1.540 177.616 175.900 0.294 0.000 1.177 205 Y CA 0.715 58.934 58.100 0.198 0.000 1.216 205 Y CB 1.040 39.597 38.460 0.162 0.000 1.172 205 Y HN 1.061 nan 8.280 nan 0.000 0.529 206 G N 0.811 109.798 108.800 0.311 0.000 2.699 206 G HA2 0.081 4.022 3.960 -0.032 0.000 0.686 206 G HA3 0.081 4.022 3.960 -0.032 0.000 0.686 206 G C -0.686 174.400 174.900 0.311 0.000 1.301 206 G CA -0.663 44.589 45.100 0.254 0.000 0.816 206 G HN 0.524 nan 8.290 nan 0.000 0.595 207 A N 1.348 124.320 122.820 0.255 0.000 2.582 207 A HA 0.806 5.107 4.320 -0.032 0.000 0.336 207 A C 0.522 178.247 177.584 0.235 0.000 1.445 207 A CA 0.853 53.048 52.037 0.263 0.000 0.997 207 A CB -0.508 18.656 19.000 0.274 0.000 1.148 207 A HN 1.964 nan 8.150 nan 0.000 0.514 208 M N -0.254 119.349 119.600 0.004 0.000 2.843 208 M HA 0.582 5.043 4.480 -0.032 0.000 0.273 208 M C -1.432 174.698 176.300 -0.283 0.000 1.286 208 M CA -0.863 54.381 55.300 -0.093 0.000 0.807 208 M CB 1.383 33.838 32.600 -0.241 0.000 1.684 208 M HN 0.176 nan 8.290 nan 0.000 0.458 209 D N 0.666 120.993 120.400 -0.122 0.000 2.524 209 D HA 0.355 4.976 4.640 -0.032 0.000 0.222 209 D C -0.002 176.223 176.300 -0.125 0.000 1.142 209 D CA -0.308 53.658 54.000 -0.055 0.000 0.973 209 D CB -0.225 40.637 40.800 0.102 0.000 1.025 209 D HN 0.548 nan 8.370 nan 0.000 0.519 210 F N 0.978 120.981 119.950 0.089 0.000 2.307 210 F HA -0.194 4.313 4.527 -0.032 0.000 0.301 210 F C 2.668 178.496 175.800 0.047 0.000 1.076 210 F CA 1.021 59.057 58.000 0.060 0.000 1.383 210 F CB -0.353 38.670 39.000 0.038 0.000 1.055 210 F HN 0.339 nan 8.300 nan 0.000 0.526 211 S N -1.172 114.640 115.700 0.186 0.000 2.481 211 S HA -0.108 4.343 4.470 -0.032 0.000 0.231 211 S C 1.704 176.353 174.600 0.082 0.000 0.996 211 S CA 1.175 59.449 58.200 0.124 0.000 0.942 211 S CB -0.836 62.425 63.200 0.101 0.000 0.768 211 S HN 0.466 nan 8.310 nan 0.000 0.520 212 T N -2.491 112.103 114.554 0.067 0.000 2.975 212 T HA 0.403 4.734 4.350 -0.032 0.000 0.257 212 T C 1.095 175.817 174.700 0.037 0.000 1.003 212 T CA -0.242 61.887 62.100 0.048 0.000 0.932 212 T CB -0.030 68.866 68.868 0.046 0.000 1.087 212 T HN 0.213 nan 8.240 nan 0.000 0.512 213 L N 0.646 121.889 121.223 0.033 0.000 2.556 213 L HA 0.483 4.805 4.340 -0.032 0.000 0.226 213 L C 0.445 177.336 176.870 0.035 0.000 1.089 213 L CA 0.705 55.557 54.840 0.020 0.000 0.864 213 L CB 0.102 42.152 42.059 -0.014 0.000 1.067 213 L HN 0.327 nan 8.230 nan 0.000 0.477 214 Q N -0.604 119.236 119.800 0.066 0.000 2.347 214 Q HA 0.179 4.500 4.340 -0.032 0.000 0.265 214 Q C -0.285 175.744 176.000 0.047 0.000 1.024 214 Q CA -0.287 55.555 55.803 0.065 0.000 0.731 214 Q CB 1.465 30.274 28.738 0.119 0.000 1.245 214 Q HN -0.007 nan 8.270 nan 0.000 0.472 215 D N 0.415 120.827 120.400 0.021 0.000 2.269 215 D HA -0.098 4.523 4.640 -0.032 0.000 0.208 215 D C 1.267 177.567 176.300 0.001 0.000 0.963 215 D CA 1.147 55.154 54.000 0.012 0.000 0.864 215 D CB 0.386 41.187 40.800 0.001 0.000 0.936 215 D HN 0.441 nan 8.370 nan 0.000 0.505 216 T N 0.417 114.963 114.554 -0.015 0.000 2.788 216 T HA -0.126 4.205 4.350 -0.032 0.000 0.268 216 T C 0.893 175.576 174.700 -0.028 0.000 1.044 216 T CA 0.813 62.889 62.100 -0.041 0.000 1.139 216 T CB -0.119 68.701 68.868 -0.080 0.000 0.867 216 T HN 0.179 nan 8.240 nan 0.000 0.454 217 K N -0.896 119.504 120.400 -0.001 0.000 3.129 217 K HA -0.161 4.140 4.320 -0.032 0.000 0.273 217 K C -0.213 176.391 176.600 0.007 0.000 1.123 217 K CA 0.467 56.779 56.287 0.041 0.000 0.800 217 K CB -2.261 30.283 32.500 0.074 0.000 1.238 217 K HN 0.465 nan 8.250 nan 0.000 0.492 218 C N -0.510 118.700 119.300 -0.151 0.000 3.725 218 C HA 0.131 4.572 4.460 -0.032 0.000 0.294 218 C C 1.213 175.919 174.990 -0.474 0.000 2.443 218 C CA -0.736 58.031 59.018 -0.418 0.000 1.613 218 C CB 0.156 27.681 27.740 -0.358 0.000 3.378 218 C HN 0.335 nan 8.230 nan 0.000 0.406 219 E N 1.361 121.360 120.200 -0.335 0.000 2.415 219 E HA 0.155 4.486 4.350 -0.032 0.000 0.197 219 E C 0.695 177.042 176.600 -0.422 0.000 1.007 219 E CA 0.801 56.971 56.400 -0.384 0.000 0.890 219 E CB 0.734 30.349 29.700 -0.142 0.000 0.891 219 E HN 0.641 nan 8.360 nan 0.000 0.496 220 V N -2.628 117.072 119.914 -0.356 0.000 3.159 220 V HA 0.554 4.655 4.120 -0.032 0.000 0.308 220 V C -2.952 173.063 176.094 -0.133 0.000 1.190 220 V CA -3.034 58.989 62.300 -0.462 0.000 1.037 220 V CB 1.721 32.996 31.823 -0.914 0.000 1.060 220 V HN -0.292 nan 8.190 nan 0.000 0.437 221 P HA 0.083 nan 4.420 nan 0.000 0.269 221 P C 0.711 178.017 177.300 0.012 0.000 1.205 221 P CA 0.041 63.150 63.100 0.016 0.000 0.780 221 P CB 0.372 32.093 31.700 0.035 0.000 0.858 222 L N 2.368 123.548 121.223 -0.071 0.000 2.042 222 L HA -0.220 4.101 4.340 -0.032 0.000 0.210 222 L C 1.637 178.530 176.870 0.038 0.000 1.076 222 L CA 2.249 57.031 54.840 -0.096 0.000 0.749 222 L CB -1.432 40.489 42.059 -0.230 0.000 0.893 222 L HN 0.473 nan 8.230 nan 0.000 0.432 223 D N -1.084 119.359 120.400 0.071 0.000 2.310 223 D HA -0.176 4.445 4.640 -0.032 0.000 0.212 223 D C 1.598 177.968 176.300 0.116 0.000 0.965 223 D CA 1.441 55.549 54.000 0.179 0.000 0.879 223 D CB -0.363 40.614 40.800 0.296 0.000 0.921 223 D HN 0.589 nan 8.370 nan 0.000 0.510 224 I N -3.362 117.217 120.570 0.015 0.000 4.154 224 I HA 0.313 4.464 4.170 -0.032 0.000 0.334 224 I C 1.615 177.666 176.117 -0.111 0.000 1.371 224 I CA -0.749 60.514 61.300 -0.061 0.000 1.110 224 I CB -0.034 37.819 38.000 -0.245 0.000 1.085 224 I HN 0.055 nan 8.210 nan 0.000 0.398 225 C N 1.734 121.005 119.300 -0.049 0.000 2.393 225 C HA -0.157 4.284 4.460 -0.032 0.000 0.276 225 C C 2.227 177.270 174.990 0.088 0.000 1.215 225 C CA 1.612 60.628 59.018 -0.002 0.000 1.743 225 C CB -0.604 27.177 27.740 0.069 0.000 2.044 225 C HN 0.657 nan 8.230 nan 0.000 0.464 226 Q N 0.553 120.417 119.800 0.107 0.000 2.157 226 Q HA 0.305 4.626 4.340 -0.032 0.000 0.229 226 Q C 0.436 176.516 176.000 0.134 0.000 0.827 226 Q CA 0.036 55.913 55.803 0.123 0.000 1.055 226 Q CB 0.934 29.725 28.738 0.088 0.000 1.157 226 Q HN 0.682 nan 8.270 nan 0.000 0.482 227 S N -0.129 115.670 115.700 0.165 0.000 2.623 227 S HA 0.650 5.101 4.470 -0.032 0.000 0.287 227 S C 0.146 174.863 174.600 0.196 0.000 1.123 227 S CA -0.525 57.768 58.200 0.155 0.000 1.016 227 S CB 1.064 64.350 63.200 0.144 0.000 1.233 227 S HN 0.146 nan 8.310 nan 0.000 0.512 228 I N 0.593 121.241 120.570 0.130 0.000 2.478 228 I HA 0.314 4.465 4.170 -0.032 0.000 0.287 228 I C -1.262 174.904 176.117 0.081 0.000 1.042 228 I CA -0.266 61.062 61.300 0.048 0.000 1.067 228 I CB 1.467 39.372 38.000 -0.158 0.000 1.233 228 I HN 0.500 nan 8.210 nan 0.000 0.431 229 C N 5.963 125.367 119.300 0.174 0.000 2.285 229 C HA 0.478 4.919 4.460 -0.032 0.000 0.335 229 C C 0.374 175.477 174.990 0.188 0.000 1.267 229 C CA -0.847 58.313 59.018 0.237 0.000 1.762 229 C CB -0.354 27.610 27.740 0.375 0.000 2.365 229 C HN 0.664 nan 8.230 nan 0.000 0.527 230 K N 1.813 122.345 120.400 0.220 0.000 2.185 230 K HA 0.601 4.902 4.320 -0.032 0.000 0.240 230 K C -1.285 175.547 176.600 0.386 0.000 0.983 230 K CA -0.602 55.807 56.287 0.204 0.000 0.873 230 K CB 1.826 34.336 32.500 0.018 0.000 1.118 230 K HN 0.622 nan 8.250 nan 0.000 0.441 231 Y N 1.123 121.512 120.300 0.148 0.000 2.442 231 Y HA 0.307 4.838 4.550 -0.033 0.000 0.344 231 Y C -2.707 173.208 175.900 0.025 0.000 0.976 231 Y CA -2.564 55.641 58.100 0.175 0.000 1.040 231 Y CB 1.727 40.291 38.460 0.173 0.000 1.228 231 Y HN 0.400 nan 8.280 nan 0.000 0.451 232 P HA -0.054 nan 4.420 nan 0.000 0.264 232 P C -0.622 176.282 177.300 -0.660 0.000 1.179 232 P CA 0.559 63.212 63.100 -0.746 0.000 0.763 232 P CB 0.525 31.448 31.700 -1.295 0.000 0.806 233 D N 2.436 122.588 120.400 -0.413 0.000 2.767 233 D HA 0.054 4.675 4.640 -0.032 0.000 0.241 233 D C 0.624 176.839 176.300 -0.141 0.000 1.187 233 D CA -0.290 53.601 54.000 -0.182 0.000 0.999 233 D CB -0.440 40.292 40.800 -0.114 0.000 1.042 233 D HN 0.288 nan 8.370 nan 0.000 0.510 234 Y N 0.360 120.618 120.300 -0.070 0.000 2.193 234 Y HA -0.246 4.286 4.550 -0.030 0.000 0.285 234 Y C 2.313 178.203 175.900 -0.017 0.000 1.166 234 Y CA 0.864 58.934 58.100 -0.049 0.000 1.181 234 Y CB -0.150 38.283 38.460 -0.045 0.000 0.976 234 Y HN 0.273 nan 8.280 nan 0.000 0.520 235 L N -0.271 121.052 121.223 0.167 0.000 1.994 235 L HA -0.298 4.023 4.340 -0.032 0.000 0.208 235 L C 2.693 179.595 176.870 0.055 0.000 1.071 235 L CA 2.060 56.960 54.840 0.100 0.000 0.745 235 L CB -0.646 41.467 42.059 0.089 0.000 0.892 235 L HN 0.273 nan 8.230 nan 0.000 0.431 236 Q N -0.103 119.713 119.800 0.027 0.000 2.124 236 Q HA -0.212 4.109 4.340 -0.032 0.000 0.202 236 Q C 2.206 178.207 176.000 0.001 0.000 0.977 236 Q CA 1.607 57.412 55.803 0.003 0.000 0.850 236 Q CB -0.066 28.659 28.738 -0.022 0.000 0.901 236 Q HN 0.440 nan 8.270 nan 0.000 0.429 237 M N -0.320 119.277 119.600 -0.006 0.000 2.319 237 M HA -0.068 4.393 4.480 -0.032 0.000 0.265 237 M C 1.913 178.230 176.300 0.028 0.000 1.068 237 M CA 1.071 56.367 55.300 -0.006 0.000 1.118 237 M CB 0.220 32.795 32.600 -0.041 0.000 1.395 237 M HN 0.178 nan 8.290 nan 0.000 0.435 238 S N 0.486 116.212 115.700 0.043 0.000 2.425 238 S HA 0.075 4.526 4.470 -0.032 0.000 0.225 238 S C 1.992 176.609 174.600 0.028 0.000 1.024 238 S CA 0.961 59.187 58.200 0.043 0.000 0.951 238 S CB -0.080 63.150 63.200 0.049 0.000 0.796 238 S HN 0.535 nan 8.310 nan 0.000 0.498 239 A N 1.288 124.123 122.820 0.026 0.000 2.067 239 A HA 0.086 4.387 4.320 -0.032 0.000 0.217 239 A C 0.773 178.368 177.584 0.019 0.000 1.156 239 A CA 0.138 52.186 52.037 0.019 0.000 0.683 239 A CB -0.442 18.568 19.000 0.017 0.000 0.808 239 A HN 0.417 nan 8.150 nan 0.000 0.455 240 D N 0.578 120.994 120.400 0.027 0.000 2.583 240 D HA 0.016 4.637 4.640 -0.032 0.000 0.232 240 D C -0.614 175.712 176.300 0.042 0.000 1.128 240 D CA -0.593 53.430 54.000 0.038 0.000 0.859 240 D CB 0.882 41.717 40.800 0.059 0.000 1.169 240 D HN 0.154 nan 8.370 nan 0.000 0.481 241 P HA -0.213 nan 4.420 nan 0.000 0.213 241 P C 1.006 178.282 177.300 -0.039 0.000 1.170 241 P CA 1.540 64.583 63.100 -0.094 0.000 0.898 241 P CB -0.102 31.425 31.700 -0.289 0.000 0.787 242 Y N -0.270 120.131 120.300 0.170 0.000 2.286 242 Y HA 0.183 4.714 4.550 -0.032 0.000 0.293 242 Y C 1.913 177.977 175.900 0.272 0.000 1.124 242 Y CA 0.972 59.209 58.100 0.228 0.000 1.178 242 Y CB -0.779 37.778 38.460 0.160 0.000 1.010 242 Y HN 0.100 nan 8.280 nan 0.000 0.536 243 G N 0.579 109.581 108.800 0.335 0.000 2.248 243 G HA2 -0.240 3.701 3.960 -0.032 0.000 0.263 243 G HA3 -0.240 3.701 3.960 -0.032 0.000 0.263 243 G C 0.137 175.213 174.900 0.292 0.000 1.082 243 G CA 0.435 45.692 45.100 0.262 0.000 0.863 243 G HN 0.374 nan 8.290 nan 0.000 0.495 244 D N -0.042 120.519 120.400 0.268 0.000 2.333 244 D HA 0.076 4.697 4.640 -0.032 0.000 0.208 244 D C 2.327 178.646 176.300 0.031 0.000 0.984 244 D CA 0.932 55.081 54.000 0.248 0.000 0.873 244 D CB 0.107 41.074 40.800 0.278 0.000 0.935 244 D HN 0.396 nan 8.370 nan 0.000 0.521 245 S N 0.495 116.194 115.700 -0.001 0.000 2.383 245 S HA -0.067 4.384 4.470 -0.032 0.000 0.227 245 S C 1.138 175.635 174.600 -0.171 0.000 1.026 245 S CA 0.763 58.897 58.200 -0.109 0.000 0.981 245 S CB -0.072 63.085 63.200 -0.072 0.000 0.818 245 S HN 0.431 nan 8.310 nan 0.000 0.472 246 M N -0.516 119.009 119.600 -0.124 0.000 2.310 246 M HA 0.419 4.880 4.480 -0.032 0.000 0.242 246 M C -1.282 175.021 176.300 0.005 0.000 1.000 246 M CA -0.676 54.533 55.300 -0.151 0.000 0.970 246 M CB 0.756 33.325 32.600 -0.051 0.000 2.191 246 M HN 0.010 nan 8.290 nan 0.000 0.470 247 F N 1.231 121.284 119.950 0.171 0.000 2.708 247 F HA 0.763 5.270 4.527 -0.032 0.000 0.300 247 F C -1.052 174.914 175.800 0.277 0.000 1.118 247 F CA -1.372 56.736 58.000 0.181 0.000 1.307 247 F CB -0.023 39.077 39.000 0.165 0.000 0.986 247 F HN 0.512 nan 8.300 nan 0.000 0.522 248 F N 1.113 121.224 119.950 0.268 0.000 2.652 248 F HA 0.512 5.020 4.527 -0.031 0.000 0.320 248 F C -1.866 173.995 175.800 0.101 0.000 1.115 248 F CA -1.590 56.531 58.000 0.202 0.000 1.053 248 F CB 0.923 40.086 39.000 0.272 0.000 1.297 248 F HN 0.132 nan 8.300 nan 0.000 0.471 249 C N 7.418 126.415 119.300 -0.504 0.000 2.811 249 C HA 0.884 5.325 4.460 -0.032 0.000 0.352 249 C C -2.296 172.403 174.990 -0.485 0.000 1.098 249 C CA -0.558 58.273 59.018 -0.311 0.000 1.295 249 C CB 0.589 28.293 27.740 -0.058 0.000 1.758 249 C HN 0.788 nan 8.230 nan 0.000 0.488 250 L N 6.145 127.168 121.223 -0.334 0.000 2.438 250 L HA 0.797 5.118 4.340 -0.032 0.000 0.270 250 L C -0.146 176.641 176.870 -0.138 0.000 0.972 250 L CA -0.112 54.537 54.840 -0.319 0.000 0.831 250 L CB 1.883 43.680 42.059 -0.437 0.000 1.273 250 L HN 0.899 nan 8.230 nan 0.000 0.405 251 R N 2.095 122.516 120.500 -0.131 0.000 2.774 251 R HA 0.963 5.284 4.340 -0.032 0.000 0.272 251 R C -1.041 175.221 176.300 -0.063 0.000 1.000 251 R CA -1.132 54.939 56.100 -0.049 0.000 0.906 251 R CB 2.286 32.561 30.300 -0.042 0.000 1.227 251 R HN 0.482 nan 8.270 nan 0.000 0.468 252 R N 1.282 121.775 120.500 -0.012 0.000 2.879 252 R HA 0.140 4.461 4.340 -0.032 0.000 0.291 252 R C -1.656 174.668 176.300 0.041 0.000 1.246 252 R CA -0.298 55.796 56.100 -0.009 0.000 1.083 252 R CB 1.274 31.546 30.300 -0.045 0.000 1.274 252 R HN 0.979 nan 8.270 nan 0.000 0.393 253 E N 3.805 124.042 120.200 0.061 0.000 2.359 253 E HA 0.511 4.842 4.350 -0.032 0.000 0.266 253 E C -1.411 175.236 176.600 0.078 0.000 0.920 253 E CA -1.084 55.371 56.400 0.092 0.000 0.788 253 E CB 2.658 32.438 29.700 0.133 0.000 1.279 253 E HN 0.585 nan 8.360 nan 0.000 0.438 254 Q N 0.686 120.541 119.800 0.092 0.000 2.617 254 Q HA 0.512 4.833 4.340 -0.032 0.000 0.270 254 Q C -1.463 174.605 176.000 0.113 0.000 0.967 254 Q CA -1.108 54.750 55.803 0.092 0.000 0.887 254 Q CB 1.438 30.227 28.738 0.085 0.000 1.516 254 Q HN 0.613 nan 8.270 nan 0.000 0.395 255 L N -1.302 119.997 121.223 0.126 0.000 3.064 255 L HA 0.893 5.214 4.340 -0.032 0.000 0.282 255 L C -1.693 175.314 176.870 0.228 0.000 1.045 255 L CA -0.848 54.073 54.840 0.134 0.000 0.986 255 L CB 0.582 42.671 42.059 0.049 0.000 1.571 255 L HN 1.141 nan 8.230 nan 0.000 0.377 256 F N -1.294 118.663 119.950 0.012 0.000 2.741 256 F HA 0.895 5.418 4.527 -0.006 0.000 0.311 256 F C -1.015 174.787 175.800 0.004 0.000 1.149 256 F CA -0.632 57.370 58.000 0.004 0.000 0.930 256 F CB 0.921 39.920 39.000 -0.001 0.000 1.312 256 F HN 0.910 nan 8.300 nan 0.000 0.450 257 A N 2.543 125.445 122.820 0.137 0.000 2.302 257 A HA 0.604 4.905 4.320 -0.032 0.000 0.295 257 A C 0.790 178.367 177.584 -0.012 0.000 1.235 257 A CA -0.305 51.759 52.037 0.044 0.000 0.876 257 A CB 0.745 19.909 19.000 0.273 0.000 1.133 257 A HN 0.940 nan 8.150 nan 0.000 0.533 258 R N 1.692 122.013 120.500 -0.299 0.000 2.055 258 R HA 0.122 4.443 4.340 -0.032 0.000 0.221 258 R C -0.199 175.751 176.300 -0.583 0.000 1.154 258 R CA 1.461 57.369 56.100 -0.320 0.000 0.975 258 R CB -0.134 30.008 30.300 -0.263 0.000 0.869 258 R HN 0.842 nan 8.270 nan 0.000 0.437 259 H N -1.739 117.024 119.070 -0.512 0.000 2.690 259 H HA 0.385 4.923 4.556 -0.029 0.000 0.368 259 H C -1.247 173.690 175.328 -0.653 0.000 1.150 259 H CA -0.602 54.964 56.048 -0.804 0.000 1.174 259 H CB 1.529 30.653 29.762 -1.063 0.000 1.684 259 H HN 0.015 nan 8.280 nan 0.000 0.538 260 F N 2.208 121.844 119.950 -0.523 0.000 2.411 260 F HA 0.301 4.807 4.527 -0.035 0.000 0.352 260 F C -0.464 175.198 175.800 -0.229 0.000 1.123 260 F CA -0.770 57.045 58.000 -0.309 0.000 1.044 260 F CB 1.242 40.155 39.000 -0.146 0.000 1.135 260 F HN 0.213 nan 8.300 nan 0.000 0.461 261 W N 1.433 122.958 121.300 0.376 0.000 2.967 261 W HA 0.342 4.986 4.660 -0.027 0.000 0.342 261 W C -0.679 176.004 176.519 0.273 0.000 1.162 261 W CA -1.108 56.414 57.345 0.294 0.000 1.085 261 W CB 1.351 30.972 29.460 0.268 0.000 1.460 261 W HN 0.418 nan 8.180 nan 0.000 0.584 262 N N 0.334 119.311 118.700 0.461 0.000 2.485 262 N HA 0.482 5.203 4.740 -0.032 0.000 0.280 262 N C -0.762 174.807 175.510 0.099 0.000 1.205 262 N CA -0.635 52.530 53.050 0.192 0.000 0.959 262 N CB 1.169 39.735 38.487 0.133 0.000 1.206 262 N HN -0.048 nan 8.380 nan 0.000 0.545 263 R N 0.914 121.401 120.500 -0.022 0.000 2.480 263 R HA 0.427 4.748 4.340 -0.032 0.000 0.306 263 R C -0.948 175.310 176.300 -0.070 0.000 0.958 263 R CA -0.635 55.434 56.100 -0.052 0.000 0.861 263 R CB 1.400 31.660 30.300 -0.066 0.000 1.171 263 R HN 0.600 nan 8.270 nan 0.000 0.445 264 A N 1.288 124.062 122.820 -0.077 0.000 2.407 264 A HA 0.687 4.988 4.320 -0.032 0.000 0.248 264 A C 0.574 178.115 177.584 -0.072 0.000 1.082 264 A CA 0.759 52.754 52.037 -0.070 0.000 0.785 264 A CB 0.369 19.325 19.000 -0.074 0.000 1.020 264 A HN 0.869 nan 8.150 nan 0.000 0.489 265 G N -0.299 108.464 108.800 -0.062 0.000 2.354 265 G HA2 0.457 4.398 3.960 -0.032 0.000 0.582 265 G HA3 0.457 4.398 3.960 -0.032 0.000 0.582 265 G C -0.221 174.648 174.900 -0.052 0.000 1.316 265 G CA -0.043 45.023 45.100 -0.057 0.000 0.995 265 G HN 2.010 nan 8.290 nan 0.000 0.573 266 T N -1.082 113.445 114.554 -0.045 0.000 2.909 266 T HA 0.621 4.952 4.350 -0.032 0.000 0.286 266 T C 0.803 175.477 174.700 -0.043 0.000 1.002 266 T CA -0.655 61.421 62.100 -0.040 0.000 1.074 266 T CB 1.125 69.975 68.868 -0.031 0.000 0.984 266 T HN 0.610 nan 8.240 nan 0.000 0.495 267 M N 3.325 122.900 119.600 -0.043 0.000 2.194 267 M HA 0.225 4.686 4.480 -0.032 0.000 0.347 267 M C 1.676 177.958 176.300 -0.031 0.000 1.439 267 M CA -0.359 54.915 55.300 -0.044 0.000 1.131 267 M CB 0.147 32.719 32.600 -0.046 0.000 1.733 267 M HN 1.095 nan 8.290 nan 0.000 0.467 268 G N 3.695 112.477 108.800 -0.031 0.000 2.480 268 G HA2 -0.109 3.832 3.960 -0.032 0.000 0.216 268 G HA3 -0.109 3.832 3.960 -0.032 0.000 0.216 268 G C 0.287 175.177 174.900 -0.017 0.000 1.200 268 G CA 0.401 45.487 45.100 -0.023 0.000 0.782 268 G HN 0.621 nan 8.290 nan 0.000 0.554 269 D N 1.038 121.428 120.400 -0.017 0.000 2.264 269 D HA 0.344 4.965 4.640 -0.032 0.000 0.250 269 D C -0.154 176.145 176.300 -0.002 0.000 1.113 269 D CA 0.209 54.203 54.000 -0.009 0.000 0.871 269 D CB 1.349 42.143 40.800 -0.010 0.000 1.167 269 D HN -0.003 nan 8.370 nan 0.000 0.447 270 T N 0.797 115.357 114.554 0.010 0.000 2.780 270 T HA 0.207 4.538 4.350 -0.032 0.000 0.294 270 T C 0.662 175.392 174.700 0.050 0.000 0.949 270 T CA -0.740 61.375 62.100 0.026 0.000 1.074 270 T CB 1.124 70.011 68.868 0.031 0.000 0.910 270 T HN 0.032 nan 8.240 nan 0.000 0.501 271 V N 6.396 126.350 119.914 0.067 0.000 2.458 271 V HA 0.095 4.196 4.120 -0.032 0.000 0.287 271 V C -1.797 174.420 176.094 0.206 0.000 1.009 271 V CA -1.369 61.002 62.300 0.118 0.000 1.091 271 V CB -0.504 31.371 31.823 0.088 0.000 0.960 271 V HN 0.748 nan 8.190 nan 0.000 0.476 272 P HA 0.011 nan 4.420 nan 0.000 0.261 272 P C 0.847 178.183 177.300 0.060 0.000 1.183 272 P CA 0.114 63.267 63.100 0.088 0.000 0.761 272 P CB 0.432 32.165 31.700 0.054 0.000 0.785 273 Q N 1.867 121.625 119.800 -0.070 0.000 2.181 273 Q HA -0.136 4.185 4.340 -0.032 0.000 0.205 273 Q C 1.550 177.332 176.000 -0.364 0.000 0.980 273 Q CA 1.992 57.586 55.803 -0.348 0.000 0.862 273 Q CB -0.451 28.146 28.738 -0.234 0.000 0.905 273 Q HN 0.596 nan 8.270 nan 0.000 0.429 274 S N -0.581 115.025 115.700 -0.157 0.000 2.660 274 S HA 0.032 4.483 4.470 -0.032 0.000 0.228 274 S C 1.449 176.012 174.600 -0.062 0.000 0.966 274 S CA 0.247 58.382 58.200 -0.108 0.000 0.940 274 S CB -0.169 62.999 63.200 -0.054 0.000 0.773 274 S HN 0.278 nan 8.310 nan 0.000 0.535 275 L N 0.328 121.532 121.223 -0.032 0.000 2.808 275 L HA 0.428 4.749 4.340 -0.032 0.000 0.246 275 L C -0.108 176.896 176.870 0.222 0.000 1.153 275 L CA -0.483 54.419 54.840 0.104 0.000 0.956 275 L CB 0.057 42.219 42.059 0.172 0.000 1.270 275 L HN 0.601 nan 8.230 nan 0.000 0.528 276 Y N -2.889 117.418 120.300 0.011 0.000 2.750 276 Y HA 0.590 5.122 4.550 -0.031 0.000 0.335 276 Y C -1.250 174.657 175.900 0.011 0.000 1.252 276 Y CA -1.666 56.442 58.100 0.013 0.000 1.064 276 Y CB 0.849 39.320 38.460 0.018 0.000 1.321 276 Y HN -0.319 nan 8.280 nan 0.000 0.451 277 I N 2.302 122.994 120.570 0.204 0.000 2.362 277 I HA 0.376 4.527 4.170 -0.032 0.000 0.289 277 I C -0.100 176.138 176.117 0.202 0.000 0.994 277 I CA -1.152 60.202 61.300 0.089 0.000 1.158 277 I CB 1.093 39.132 38.000 0.066 0.000 1.315 277 I HN 0.666 nan 8.210 nan 0.000 0.451 278 K N 3.272 123.750 120.400 0.129 0.000 2.469 278 K HA 0.400 4.701 4.320 -0.032 0.000 0.274 278 K C 0.563 177.234 176.600 0.119 0.000 0.983 278 K CA 0.372 56.769 56.287 0.184 0.000 0.974 278 K CB 0.658 33.216 32.500 0.097 0.000 0.913 278 K HN 0.883 nan 8.250 nan 0.000 0.493 279 G N 0.766 109.633 108.800 0.111 0.000 3.122 279 G HA2 0.450 4.391 3.960 -0.032 0.000 0.180 279 G HA3 0.450 4.391 3.960 -0.032 0.000 0.180 279 G C -0.961 173.970 174.900 0.053 0.000 1.279 279 G CA -0.438 44.703 45.100 0.069 0.000 0.987 279 G HN 0.567 nan 8.290 nan 0.000 0.589 280 T N -1.278 113.300 114.554 0.040 0.000 2.916 280 T HA 0.636 4.967 4.350 -0.032 0.000 0.292 280 T C 0.576 175.291 174.700 0.026 0.000 1.055 280 T CA 0.938 63.056 62.100 0.031 0.000 1.009 280 T CB 1.188 70.072 68.868 0.025 0.000 1.118 280 T HN 1.968 nan 8.240 nan 0.000 0.497 281 G N 2.151 110.964 108.800 0.021 0.000 2.564 281 G HA2 -0.316 3.625 3.960 -0.032 0.000 0.273 281 G HA3 -0.316 3.625 3.960 -0.032 0.000 0.273 281 G C 1.120 176.030 174.900 0.017 0.000 1.242 281 G CA 0.791 45.902 45.100 0.017 0.000 0.951 281 G HN 1.008 nan 8.290 nan 0.000 0.564 282 M N -0.666 118.942 119.600 0.014 0.000 2.144 282 M HA 0.032 4.493 4.480 -0.032 0.000 0.260 282 M C 2.243 178.549 176.300 0.010 0.000 1.067 282 M CA 2.611 57.918 55.300 0.011 0.000 1.095 282 M CB -0.328 32.278 32.600 0.011 0.000 1.365 282 M HN 0.424 nan 8.290 nan 0.000 0.406 283 R N 0.769 121.279 120.500 0.015 0.000 2.346 283 R HA 0.166 4.487 4.340 -0.032 0.000 0.199 283 R C 2.117 178.434 176.300 0.029 0.000 1.015 283 R CA 0.416 56.526 56.100 0.016 0.000 1.058 283 R CB -0.279 30.035 30.300 0.023 0.000 0.921 283 R HN 0.627 nan 8.270 nan 0.000 0.475 284 A N 0.095 122.934 122.820 0.032 0.000 1.872 284 A HA -0.034 4.267 4.320 -0.032 0.000 0.214 284 A C 1.170 178.794 177.584 0.067 0.000 1.187 284 A CA 0.985 53.052 52.037 0.051 0.000 0.614 284 A CB 0.111 19.134 19.000 0.039 0.000 0.826 284 A HN 0.209 nan 8.150 nan 0.000 0.442 285 S N 0.348 116.068 115.700 0.033 0.000 2.472 285 S HA 0.553 5.004 4.470 -0.032 0.000 0.303 285 S C -2.807 171.759 174.600 -0.057 0.000 1.099 285 S CA -1.798 56.414 58.200 0.020 0.000 1.077 285 S CB 1.150 64.362 63.200 0.021 0.000 1.031 285 S HN 0.270 nan 8.310 nan 0.000 0.487 286 P HA 0.227 nan 4.420 nan 0.000 0.268 286 P C 0.487 177.714 177.300 -0.122 0.000 1.205 286 P CA -0.150 62.809 63.100 -0.234 0.000 0.771 286 P CB 0.363 31.798 31.700 -0.441 0.000 0.858 287 G N 1.297 110.039 108.800 -0.097 0.000 2.666 287 G HA2 0.196 4.137 3.960 -0.032 0.000 0.207 287 G HA3 0.196 4.137 3.960 -0.032 0.000 0.207 287 G C -0.288 174.558 174.900 -0.090 0.000 1.481 287 G CA -0.408 44.651 45.100 -0.067 0.000 1.071 287 G HN 0.597 nan 8.290 nan 0.000 0.572 288 S N -1.814 113.827 115.700 -0.098 0.000 2.548 288 S HA 0.227 4.678 4.470 -0.032 0.000 0.277 288 S C 0.321 174.748 174.600 -0.288 0.000 1.315 288 S CA -0.658 57.445 58.200 -0.161 0.000 1.050 288 S CB 0.111 63.221 63.200 -0.151 0.000 0.918 288 S HN 0.504 nan 8.310 nan 0.000 0.497 289 C N 5.102 124.207 119.300 -0.326 0.000 2.849 289 C HA 0.375 4.816 4.460 -0.032 0.000 0.271 289 C C -0.282 174.385 174.990 -0.540 0.000 1.519 289 C CA -0.687 58.063 59.018 -0.446 0.000 1.783 289 C CB -1.233 26.433 27.740 -0.124 0.000 2.869 289 C HN 0.638 nan 8.230 nan 0.000 0.527 290 V N 1.811 121.385 119.914 -0.568 0.000 2.293 290 V HA 0.364 4.465 4.120 -0.032 0.000 0.275 290 V C -0.734 175.141 176.094 -0.365 0.000 1.021 290 V CA -0.338 61.772 62.300 -0.317 0.000 0.815 290 V CB -0.222 31.506 31.823 -0.159 0.000 1.025 290 V HN 0.439 nan 8.190 nan 0.000 0.448 291 Y N 2.188 122.509 120.300 0.036 0.000 2.387 291 Y HA 0.707 5.238 4.550 -0.031 0.000 0.330 291 Y C 0.688 176.630 175.900 0.070 0.000 1.133 291 Y CA -0.649 57.487 58.100 0.060 0.000 1.152 291 Y CB 2.094 40.558 38.460 0.007 0.000 1.215 291 Y HN 0.625 nan 8.280 nan 0.000 0.466 292 S N 2.479 118.354 115.700 0.290 0.000 2.603 292 S HA 0.564 5.015 4.470 -0.032 0.000 0.274 292 S C -3.376 171.376 174.600 0.253 0.000 1.168 292 S CA -1.436 56.907 58.200 0.237 0.000 0.963 292 S CB 2.310 65.680 63.200 0.284 0.000 1.078 292 S HN 0.393 nan 8.310 nan 0.000 0.477 293 P HA 0.418 nan 4.420 nan 0.000 0.287 293 P C -0.406 176.885 177.300 -0.014 0.000 1.270 293 P CA -0.506 62.630 63.100 0.060 0.000 0.844 293 P CB 1.499 33.208 31.700 0.016 0.000 1.068 294 S N 2.438 118.085 115.700 -0.088 0.000 2.523 294 S HA 0.418 4.869 4.470 -0.032 0.000 0.275 294 S C -1.959 172.530 174.600 -0.185 0.000 1.281 294 S CA -1.221 56.940 58.200 -0.064 0.000 1.050 294 S CB 0.137 63.308 63.200 -0.048 0.000 0.937 294 S HN 0.355 nan 8.310 nan 0.000 0.492 295 P HA 0.347 nan 4.420 nan 0.000 0.275 295 P C -0.497 176.643 177.300 -0.267 0.000 1.266 295 P CA -0.478 62.485 63.100 -0.227 0.000 0.793 295 P CB 0.842 32.444 31.700 -0.165 0.000 1.074 296 S N -1.288 114.214 115.700 -0.330 0.000 2.581 296 S HA 0.470 4.921 4.470 -0.032 0.000 0.306 296 S C -0.729 173.721 174.600 -0.250 0.000 1.080 296 S CA -0.616 57.349 58.200 -0.391 0.000 0.925 296 S CB -0.260 62.458 63.200 -0.804 0.000 1.128 296 S HN 0.680 nan 8.310 nan 0.000 0.451 297 G N 2.773 111.568 108.800 -0.008 0.000 2.325 297 G HA2 0.505 4.446 3.960 -0.032 0.000 0.298 297 G HA3 0.505 4.446 3.960 -0.032 0.000 0.298 297 G C 0.556 175.576 174.900 0.200 0.000 1.134 297 G CA -0.015 45.159 45.100 0.123 0.000 0.876 297 G HN 0.782 nan 8.290 nan 0.000 0.452 298 S N 1.580 117.464 115.700 0.307 0.000 2.373 298 S HA 0.147 4.598 4.470 -0.032 0.000 0.219 298 S C 1.087 175.782 174.600 0.158 0.000 1.377 298 S CA -0.389 57.987 58.200 0.293 0.000 1.021 298 S CB -0.214 63.097 63.200 0.186 0.000 0.777 298 S HN 0.401 nan 8.310 nan 0.000 0.463 299 I N 1.120 121.749 120.570 0.098 0.000 2.683 299 I HA 0.105 4.256 4.170 -0.032 0.000 0.286 299 I C -0.070 176.086 176.117 0.065 0.000 1.175 299 I CA 0.214 61.554 61.300 0.066 0.000 1.429 299 I CB 0.747 38.768 38.000 0.035 0.000 1.371 299 I HN 0.200 nan 8.210 nan 0.000 0.569 300 V N 6.942 126.893 119.914 0.061 0.000 2.347 300 V HA 0.506 4.607 4.120 -0.032 0.000 0.280 300 V C -0.113 176.005 176.094 0.040 0.000 1.021 300 V CA 0.114 62.448 62.300 0.056 0.000 0.847 300 V CB 1.491 33.352 31.823 0.064 0.000 0.990 300 V HN 0.853 nan 8.190 nan 0.000 0.444 301 T N 3.126 117.700 114.554 0.032 0.000 2.930 301 T HA 0.407 4.738 4.350 -0.032 0.000 0.290 301 T C 1.187 175.898 174.700 0.019 0.000 1.052 301 T CA 0.147 62.261 62.100 0.023 0.000 1.017 301 T CB 1.953 70.831 68.868 0.016 0.000 1.137 301 T HN 0.995 nan 8.240 nan 0.000 0.511 302 S N 1.470 117.179 115.700 0.015 0.000 2.436 302 S HA -0.043 4.408 4.470 -0.032 0.000 0.228 302 S C 1.262 175.866 174.600 0.006 0.000 1.014 302 S CA 0.782 58.989 58.200 0.012 0.000 0.950 302 S CB -0.341 62.865 63.200 0.009 0.000 0.784 302 S HN 0.773 nan 8.310 nan 0.000 0.504 303 D N 2.654 123.057 120.400 0.004 0.000 2.182 303 D HA -0.078 4.543 4.640 -0.032 0.000 0.201 303 D C 1.626 177.924 176.300 -0.002 0.000 0.986 303 D CA 1.665 55.665 54.000 0.001 0.000 0.847 303 D CB -0.361 40.440 40.800 0.001 0.000 0.942 303 D HN 0.696 nan 8.370 nan 0.000 0.467 304 S N -0.331 115.368 115.700 -0.001 0.000 2.573 304 S HA 0.159 4.610 4.470 -0.032 0.000 0.244 304 S C 0.490 175.076 174.600 -0.023 0.000 0.984 304 S CA -0.634 57.561 58.200 -0.009 0.000 1.001 304 S CB 0.495 63.694 63.200 -0.002 0.000 0.788 304 S HN -0.088 nan 8.310 nan 0.000 0.456 305 Q N 0.986 120.775 119.800 -0.020 0.000 2.352 305 Q HA 0.456 4.777 4.340 -0.032 0.000 0.260 305 Q C 0.373 176.323 176.000 -0.085 0.000 0.976 305 Q CA -0.211 55.571 55.803 -0.035 0.000 0.881 305 Q CB 1.107 29.848 28.738 0.004 0.000 1.235 305 Q HN 0.388 nan 8.270 nan 0.000 0.419 306 L N 3.055 124.135 121.223 -0.238 0.000 2.616 306 L HA 0.405 4.726 4.340 -0.032 0.000 0.229 306 L C -0.688 175.965 176.870 -0.362 0.000 1.110 306 L CA 0.454 55.072 54.840 -0.370 0.000 0.884 306 L CB 0.235 41.889 42.059 -0.676 0.000 1.115 306 L HN 0.622 nan 8.230 nan 0.000 0.481 307 F N -1.183 118.831 119.950 0.106 0.000 2.629 307 F HA 0.309 4.819 4.527 -0.028 0.000 0.386 307 F C 1.371 177.160 175.800 -0.018 0.000 1.135 307 F CA -0.891 57.153 58.000 0.073 0.000 1.116 307 F CB 0.347 39.369 39.000 0.037 0.000 1.426 307 F HN -0.175 nan 8.300 nan 0.000 0.501 308 N N -0.567 118.241 118.700 0.179 0.000 2.778 308 N HA -0.226 4.496 4.740 -0.032 0.000 0.249 308 N C -1.136 174.332 175.510 -0.071 0.000 1.069 308 N CA 0.703 53.763 53.050 0.016 0.000 0.831 308 N CB -0.768 37.729 38.487 0.017 0.000 1.142 308 N HN 0.381 nan 8.380 nan 0.000 0.573 309 K N 0.259 120.579 120.400 -0.134 0.000 2.318 309 K HA 0.506 4.807 4.320 -0.032 0.000 0.249 309 K C -2.594 173.657 176.600 -0.582 0.000 0.942 309 K CA -1.659 54.422 56.287 -0.343 0.000 0.808 309 K CB 2.248 34.493 32.500 -0.425 0.000 1.189 309 K HN -0.138 nan 8.250 nan 0.000 0.428 310 P HA 0.250 nan 4.420 nan 0.000 0.282 310 P C -1.435 175.138 177.300 -1.211 0.000 1.259 310 P CA -0.453 62.141 63.100 -0.843 0.000 0.826 310 P CB 0.784 32.001 31.700 -0.805 0.000 1.064 311 Y N -0.434 119.387 120.300 -0.799 0.000 2.457 311 Y HA 0.379 4.909 4.550 -0.034 0.000 0.343 311 Y C -0.566 174.900 175.900 -0.723 0.000 0.994 311 Y CA -0.522 57.219 58.100 -0.598 0.000 1.031 311 Y CB 1.851 40.261 38.460 -0.083 0.000 1.246 311 Y HN 0.350 nan 8.280 nan 0.000 0.449 312 W N 4.566 125.989 121.300 0.205 0.000 2.475 312 W HA 0.627 5.268 4.660 -0.031 0.000 0.317 312 W C -1.030 175.636 176.519 0.244 0.000 1.046 312 W CA -0.925 56.507 57.345 0.144 0.000 1.215 312 W CB 0.881 30.421 29.460 0.134 0.000 1.335 312 W HN 0.265 nan 8.180 nan 0.000 0.471 313 L N 5.690 127.104 121.223 0.319 0.000 2.395 313 L HA 0.117 4.438 4.340 -0.032 0.000 0.268 313 L C 1.751 178.785 176.870 0.274 0.000 1.223 313 L CA -0.623 54.388 54.840 0.285 0.000 1.093 313 L CB -0.688 41.411 42.059 0.066 0.000 1.349 313 L HN 0.657 nan 8.230 nan 0.000 0.427 314 H N 1.610 120.813 119.070 0.221 0.000 2.293 314 H HA -0.002 4.535 4.556 -0.031 0.000 0.300 314 H C -0.034 175.367 175.328 0.123 0.000 1.082 314 H CA 0.769 56.916 56.048 0.165 0.000 1.308 314 H CB -0.044 29.814 29.762 0.160 0.000 1.375 314 H HN 0.407 nan 8.280 nan 0.000 0.495 315 K N 0.358 120.391 120.400 -0.611 0.000 2.695 315 K HA 0.566 4.867 4.320 -0.032 0.000 0.255 315 K C -0.849 175.567 176.600 -0.308 0.000 1.016 315 K CA -0.006 56.090 56.287 -0.318 0.000 0.928 315 K CB 2.831 35.233 32.500 -0.164 0.000 1.235 315 K HN 0.446 nan 8.250 nan 0.000 0.467 316 A N 1.814 124.571 122.820 -0.105 0.000 2.577 316 A HA -0.075 4.226 4.320 -0.032 0.000 0.233 316 A C 1.258 178.863 177.584 0.035 0.000 1.076 316 A CA 0.463 52.516 52.037 0.027 0.000 0.767 316 A CB 0.250 19.310 19.000 0.100 0.000 1.017 316 A HN 0.879 nan 8.150 nan 0.000 0.511 317 Q N 1.237 121.091 119.800 0.090 0.000 2.096 317 Q HA 0.233 4.554 4.340 -0.032 0.000 0.197 317 Q C 1.092 177.111 176.000 0.033 0.000 0.964 317 Q CA 1.292 57.128 55.803 0.056 0.000 0.838 317 Q CB -0.735 28.042 28.738 0.065 0.000 0.906 317 Q HN 0.821 nan 8.270 nan 0.000 0.444 318 G N -0.610 108.240 108.800 0.084 0.000 2.504 318 G HA2 0.133 4.074 3.960 -0.032 0.000 0.257 318 G HA3 0.133 4.074 3.960 -0.032 0.000 0.257 318 G C -0.194 174.734 174.900 0.047 0.000 1.451 318 G CA -0.035 45.096 45.100 0.050 0.000 1.059 318 G HN 0.448 nan 8.290 nan 0.000 0.550 319 H N -1.124 118.061 119.070 0.192 0.000 2.520 319 H HA 0.107 4.644 4.556 -0.031 0.000 0.279 319 H C 0.744 176.212 175.328 0.235 0.000 0.990 319 H CA -0.136 56.034 56.048 0.203 0.000 1.288 319 H CB 0.420 30.325 29.762 0.239 0.000 1.446 319 H HN 0.240 nan 8.280 nan 0.000 0.538 320 N N 1.391 120.338 118.700 0.412 0.000 2.422 320 N HA -0.071 4.650 4.740 -0.032 0.000 0.264 320 N C -0.778 174.855 175.510 0.206 0.000 1.063 320 N CA 0.104 53.379 53.050 0.374 0.000 0.959 320 N CB 0.492 39.291 38.487 0.520 0.000 1.087 320 N HN 0.229 nan 8.380 nan 0.000 0.483 321 N N 2.883 121.605 118.700 0.037 0.000 3.131 321 N HA 0.164 4.885 4.740 -0.032 0.000 0.312 321 N C 0.513 175.818 175.510 -0.341 0.000 1.433 321 N CA 0.349 53.337 53.050 -0.103 0.000 1.141 321 N CB -0.450 38.003 38.487 -0.057 0.000 1.431 321 N HN 0.862 nan 8.380 nan 0.000 0.523 322 G N -0.011 108.291 108.800 -0.830 0.000 2.159 322 G HA2 -0.267 3.674 3.960 -0.032 0.000 0.256 322 G HA3 -0.267 3.674 3.960 -0.032 0.000 0.256 322 G C 0.111 174.677 174.900 -0.556 0.000 0.977 322 G CA 0.209 44.557 45.100 -1.254 0.000 0.652 322 G HN 0.323 nan 8.290 nan 0.000 0.531 323 V N 1.309 121.006 119.914 -0.361 0.000 2.446 323 V HA 0.222 4.323 4.120 -0.032 0.000 0.276 323 V C 1.207 177.102 176.094 -0.331 0.000 1.030 323 V CA 0.094 62.155 62.300 -0.398 0.000 1.033 323 V CB 0.826 32.262 31.823 -0.645 0.000 0.993 323 V HN 0.447 nan 8.190 nan 0.000 0.477 324 C N 6.028 125.230 119.300 -0.164 0.000 2.145 324 C HA 0.282 4.723 4.460 -0.032 0.000 0.374 324 C C 0.390 175.390 174.990 0.017 0.000 1.035 324 C CA -1.405 57.638 59.018 0.041 0.000 1.431 324 C CB -1.805 26.012 27.740 0.129 0.000 1.789 324 C HN 0.853 nan 8.230 nan 0.000 0.483 325 W N 1.872 123.326 121.300 0.258 0.000 2.158 325 W HA 0.284 4.925 4.660 -0.032 0.000 0.339 325 W C 1.213 177.909 176.519 0.295 0.000 1.294 325 W CA 0.395 57.877 57.345 0.228 0.000 1.231 325 W CB -0.073 29.532 29.460 0.241 0.000 1.143 325 W HN 0.806 nan 8.180 nan 0.000 0.571 326 H N 0.278 119.533 119.070 0.308 0.000 3.211 326 H HA -0.258 4.279 4.556 -0.032 0.000 0.240 326 H C 0.333 175.737 175.328 0.126 0.000 1.148 326 H CA 1.080 57.229 56.048 0.169 0.000 1.160 326 H CB -1.909 27.953 29.762 0.168 0.000 1.232 326 H HN 0.539 nan 8.280 nan 0.000 0.321 327 N N 0.067 118.889 118.700 0.202 0.000 2.714 327 N HA -0.217 4.504 4.740 -0.032 0.000 0.252 327 N C -0.263 175.273 175.510 0.043 0.000 1.014 327 N CA 1.476 54.591 53.050 0.108 0.000 0.735 327 N CB -0.661 37.869 38.487 0.071 0.000 0.924 327 N HN 0.730 nan 8.380 nan 0.000 0.540 328 Q N -0.617 119.238 119.800 0.092 0.000 2.484 328 Q HA 0.780 5.101 4.340 -0.032 0.000 0.285 328 Q C -1.126 174.890 176.000 0.027 0.000 1.097 328 Q CA -0.870 54.940 55.803 0.012 0.000 0.802 328 Q CB 2.396 31.199 28.738 0.108 0.000 1.444 328 Q HN 0.234 nan 8.270 nan 0.000 0.429 329 L N 1.254 122.404 121.223 -0.122 0.000 2.588 329 L HA 0.503 4.824 4.340 -0.032 0.000 0.263 329 L C -2.096 174.674 176.870 -0.168 0.000 0.935 329 L CA -0.102 54.735 54.840 -0.006 0.000 0.891 329 L CB 1.587 43.616 42.059 -0.050 0.000 1.318 329 L HN 0.481 nan 8.230 nan 0.000 0.409 330 F N 4.536 124.421 119.950 -0.107 0.000 2.444 330 F HA 0.683 5.190 4.527 -0.032 0.000 0.342 330 F C -0.072 175.701 175.800 -0.044 0.000 1.121 330 F CA -0.820 57.088 58.000 -0.153 0.000 0.997 330 F CB 2.029 40.859 39.000 -0.284 0.000 1.130 330 F HN 0.083 nan 8.300 nan 0.000 0.454 331 V N 2.897 122.929 119.914 0.196 0.000 2.326 331 V HA 0.366 4.467 4.120 -0.032 0.000 0.281 331 V C -0.312 175.921 176.094 0.231 0.000 1.015 331 V CA -0.654 61.795 62.300 0.249 0.000 0.823 331 V CB 1.373 33.387 31.823 0.318 0.000 1.009 331 V HN 0.772 nan 8.190 nan 0.000 0.436 332 T N 4.849 119.508 114.554 0.176 0.000 2.749 332 T HA 0.667 4.999 4.350 -0.032 0.000 0.287 332 T C -0.231 174.590 174.700 0.201 0.000 0.970 332 T CA -0.333 61.852 62.100 0.143 0.000 0.980 332 T CB 1.520 70.450 68.868 0.102 0.000 0.924 332 T HN 0.344 nan 8.240 nan 0.000 0.456 333 V N 3.500 123.518 119.914 0.174 0.000 2.876 333 V HA 0.702 4.803 4.120 -0.032 0.000 0.312 333 V C -0.757 175.446 176.094 0.182 0.000 1.085 333 V CA -0.782 61.647 62.300 0.216 0.000 0.945 333 V CB 2.469 34.412 31.823 0.200 0.000 1.017 333 V HN 0.695 nan 8.190 nan 0.000 0.428 334 V N 2.536 122.583 119.914 0.223 0.000 2.612 334 V HA 0.579 4.680 4.120 -0.032 0.000 0.301 334 V C -1.477 174.764 176.094 0.244 0.000 1.059 334 V CA -0.418 61.958 62.300 0.126 0.000 0.886 334 V CB 1.945 33.747 31.823 -0.035 0.000 1.007 334 V HN 1.025 nan 8.190 nan 0.000 0.426 335 D N 2.388 122.904 120.400 0.193 0.000 2.478 335 D HA 0.377 4.998 4.640 -0.032 0.000 0.240 335 D C 0.602 176.941 176.300 0.065 0.000 1.364 335 D CA 0.193 54.333 54.000 0.234 0.000 0.987 335 D CB 2.044 43.035 40.800 0.317 0.000 1.328 335 D HN 0.610 nan 8.370 nan 0.000 0.584 336 T N -0.456 114.105 114.554 0.012 0.000 3.105 336 T HA 0.034 4.365 4.350 -0.032 0.000 0.253 336 T C 1.422 176.103 174.700 -0.031 0.000 1.047 336 T CA 0.575 62.589 62.100 -0.143 0.000 0.944 336 T CB -0.143 68.618 68.868 -0.180 0.000 1.016 336 T HN 0.328 nan 8.240 nan 0.000 0.544 337 T N -0.115 114.466 114.554 0.045 0.000 3.160 337 T HA 0.224 4.555 4.350 -0.032 0.000 0.257 337 T C 0.891 175.618 174.700 0.045 0.000 1.147 337 T CA -0.298 61.838 62.100 0.059 0.000 1.064 337 T CB -0.353 68.561 68.868 0.077 0.000 0.949 337 T HN 0.390 nan 8.240 nan 0.000 0.526 338 R N 1.292 121.810 120.500 0.030 0.000 2.653 338 R HA 0.275 4.596 4.340 -0.032 0.000 0.269 338 R C 0.257 176.598 176.300 0.069 0.000 1.603 338 R CA -0.036 56.089 56.100 0.043 0.000 1.671 338 R CB 0.829 31.146 30.300 0.028 0.000 1.300 338 R HN 0.417 nan 8.270 nan 0.000 0.668 339 S N -1.596 114.106 115.700 0.003 0.000 2.601 339 S HA 0.002 4.453 4.470 -0.032 0.000 0.244 339 S C 0.664 175.183 174.600 -0.135 0.000 1.001 339 S CA -0.576 57.550 58.200 -0.123 0.000 0.984 339 S CB 0.221 63.343 63.200 -0.130 0.000 0.842 339 S HN 0.292 nan 8.310 nan 0.000 0.474 340 T N 2.046 116.594 114.554 -0.011 0.000 2.829 340 T HA 0.192 4.523 4.350 -0.032 0.000 0.293 340 T C -0.273 174.430 174.700 0.005 0.000 0.970 340 T CA -0.302 61.801 62.100 0.005 0.000 1.168 340 T CB -0.315 68.576 68.868 0.039 0.000 0.911 340 T HN 0.440 nan 8.240 nan 0.000 0.535 341 N N 2.980 121.663 118.700 -0.029 0.000 2.457 341 N HA 0.346 5.067 4.740 -0.032 0.000 0.250 341 N C -0.127 175.394 175.510 0.017 0.000 0.982 341 N CA -0.769 52.269 53.050 -0.019 0.000 0.941 341 N CB 0.982 39.417 38.487 -0.087 0.000 1.120 341 N HN 0.518 nan 8.380 nan 0.000 0.505 342 L N 1.663 122.913 121.223 0.045 0.000 2.506 342 L HA 0.071 4.392 4.340 -0.032 0.000 0.281 342 L C 0.517 177.407 176.870 0.032 0.000 1.228 342 L CA 0.340 55.202 54.840 0.038 0.000 0.850 342 L CB -0.007 42.076 42.059 0.040 0.000 1.110 342 L HN 0.451 nan 8.230 nan 0.000 0.496 343 T N 3.669 118.248 114.554 0.040 0.000 2.786 343 T HA 0.635 4.966 4.350 -0.032 0.000 0.283 343 T C -0.369 174.376 174.700 0.074 0.000 0.992 343 T CA -0.328 61.804 62.100 0.054 0.000 0.954 343 T CB 1.063 69.957 68.868 0.045 0.000 0.934 343 T HN 0.158 nan 8.240 nan 0.000 0.440 344 I N 3.266 123.903 120.570 0.112 0.000 2.569 344 I HA 0.671 4.822 4.170 -0.032 0.000 0.296 344 I C -0.153 176.092 176.117 0.214 0.000 1.028 344 I CA -0.709 60.667 61.300 0.127 0.000 1.082 344 I CB 1.758 39.809 38.000 0.086 0.000 1.264 344 I HN 0.842 nan 8.210 nan 0.000 0.429 345 C N 3.162 122.583 119.300 0.203 0.000 2.811 345 C HA 0.973 5.414 4.460 -0.032 0.000 0.352 345 C C -0.418 174.726 174.990 0.258 0.000 1.098 345 C CA -0.819 58.369 59.018 0.283 0.000 1.295 345 C CB 0.456 28.356 27.740 0.267 0.000 1.758 345 C HN 1.048 nan 8.230 nan 0.000 0.488 346 A N 2.655 125.625 122.820 0.250 0.000 2.354 346 A HA 0.984 5.285 4.320 -0.032 0.000 0.321 346 A C 0.110 177.705 177.584 0.019 0.000 1.125 346 A CA 0.021 52.134 52.037 0.127 0.000 0.799 346 A CB 1.308 20.350 19.000 0.069 0.000 1.293 346 A HN 2.069 nan 8.150 nan 0.000 0.452 347 S N -0.066 115.525 115.700 -0.181 0.000 2.646 347 S HA 0.443 4.894 4.470 -0.032 0.000 0.276 347 S C 0.665 175.104 174.600 -0.269 0.000 1.222 347 S CA 0.227 58.117 58.200 -0.516 0.000 1.014 347 S CB 1.152 63.918 63.200 -0.724 0.000 0.991 347 S HN 0.600 nan 8.310 nan 0.000 0.533 348 T N 1.111 115.497 114.554 -0.280 0.000 2.896 348 T HA 0.032 4.363 4.350 -0.032 0.000 0.263 348 T C 0.520 175.144 174.700 -0.127 0.000 1.050 348 T CA 0.950 62.963 62.100 -0.145 0.000 1.140 348 T CB -0.181 68.617 68.868 -0.116 0.000 0.877 348 T HN 0.565 nan 8.240 nan 0.000 0.457 349 Q N 0.995 120.695 119.800 -0.167 0.000 2.299 349 Q HA 0.350 4.671 4.340 -0.032 0.000 0.246 349 Q C 1.278 177.220 176.000 -0.096 0.000 0.935 349 Q CA -0.081 55.654 55.803 -0.112 0.000 0.887 349 Q CB 1.354 30.028 28.738 -0.107 0.000 1.223 349 Q HN 0.121 nan 8.270 nan 0.000 0.439 350 S N 1.882 117.547 115.700 -0.059 0.000 2.362 350 S HA -0.024 4.427 4.470 -0.032 0.000 0.221 350 S C -0.835 173.745 174.600 -0.033 0.000 1.032 350 S CA 0.592 58.766 58.200 -0.043 0.000 0.973 350 S CB -0.687 62.496 63.200 -0.028 0.000 0.849 350 S HN 0.482 nan 8.310 nan 0.000 0.465 351 P HA 0.140 nan 4.420 nan 0.000 0.225 351 P C -0.341 176.957 177.300 -0.004 0.000 1.148 351 P CA 0.487 63.580 63.100 -0.011 0.000 0.779 351 P CB -0.045 31.651 31.700 -0.006 0.000 0.780 352 V N -0.852 119.049 119.914 -0.022 0.000 4.959 352 V HA -0.111 3.990 4.120 -0.032 0.000 0.370 352 V C -1.966 174.149 176.094 0.035 0.000 0.656 352 V CA -0.936 61.361 62.300 -0.005 0.000 1.480 352 V CB -2.152 29.691 31.823 0.033 0.000 1.789 352 V HN 0.289 nan 8.190 nan 0.000 0.474 353 P HA 0.093 nan 4.420 nan 0.000 0.264 353 P C 1.144 178.505 177.300 0.102 0.000 1.179 353 P CA 0.917 64.050 63.100 0.055 0.000 0.763 353 P CB 0.802 32.527 31.700 0.041 0.000 0.806 354 G N 0.980 109.828 108.800 0.080 0.000 2.985 354 G HA2 -0.016 3.925 3.960 -0.032 0.000 0.209 354 G HA3 -0.016 3.925 3.960 -0.032 0.000 0.209 354 G C 0.523 175.484 174.900 0.102 0.000 1.165 354 G CA 0.197 45.349 45.100 0.087 0.000 0.776 354 G HN 0.558 nan 8.290 nan 0.000 0.541 355 Q N 0.052 119.918 119.800 0.111 0.000 2.333 355 Q HA 0.455 4.776 4.340 -0.032 0.000 0.268 355 Q C -1.351 174.751 176.000 0.169 0.000 1.007 355 Q CA -1.147 54.726 55.803 0.118 0.000 0.810 355 Q CB 1.102 29.884 28.738 0.074 0.000 1.264 355 Q HN 0.228 nan 8.270 nan 0.000 0.452 356 Y N 3.094 123.436 120.300 0.071 0.000 2.442 356 Y HA 0.402 4.933 4.550 -0.031 0.000 0.330 356 Y C -0.868 175.083 175.900 0.085 0.000 1.129 356 Y CA 0.375 58.520 58.100 0.075 0.000 1.365 356 Y CB 0.873 39.331 38.460 -0.003 0.000 1.233 356 Y HN 0.681 nan 8.280 nan 0.000 0.529 357 D N 4.619 124.591 120.400 -0.713 0.000 2.470 357 D HA 0.309 4.930 4.640 -0.032 0.000 0.233 357 D C 0.346 176.335 176.300 -0.519 0.000 1.372 357 D CA 0.191 53.878 54.000 -0.522 0.000 0.994 357 D CB 1.173 41.885 40.800 -0.147 0.000 1.377 357 D HN 0.726 nan 8.370 nan 0.000 0.586 358 A N 2.500 124.937 122.820 -0.639 0.000 1.940 358 A HA -0.250 4.051 4.320 -0.032 0.000 0.221 358 A C 2.021 179.596 177.584 -0.014 0.000 1.190 358 A CA 2.814 54.699 52.037 -0.252 0.000 0.647 358 A CB -1.038 17.913 19.000 -0.082 0.000 0.821 358 A HN 0.691 nan 8.150 nan 0.000 0.457 359 T N -2.089 112.448 114.554 -0.029 0.000 2.929 359 T HA -0.077 4.254 4.350 -0.032 0.000 0.271 359 T C 1.308 176.026 174.700 0.030 0.000 1.085 359 T CA 1.529 63.633 62.100 0.007 0.000 1.125 359 T CB -0.382 68.478 68.868 -0.015 0.000 0.874 359 T HN 0.594 nan 8.240 nan 0.000 0.494 360 K N 0.442 120.878 120.400 0.060 0.000 2.504 360 K HA 0.293 4.594 4.320 -0.032 0.000 0.199 360 K C -0.903 175.583 176.600 -0.190 0.000 1.028 360 K CA -0.120 56.142 56.287 -0.041 0.000 1.164 360 K CB -0.002 32.442 32.500 -0.095 0.000 0.877 360 K HN 0.366 nan 8.250 nan 0.000 0.508 361 F N 0.825 120.756 119.950 -0.032 0.000 2.561 361 F HA 0.343 4.852 4.527 -0.031 0.000 0.313 361 F C -0.113 175.696 175.800 0.014 0.000 1.126 361 F CA -1.059 56.950 58.000 0.013 0.000 0.918 361 F CB 1.685 40.706 39.000 0.035 0.000 1.199 361 F HN -0.355 nan 8.300 nan 0.000 0.444 362 K N 2.069 122.582 120.400 0.188 0.000 2.185 362 K HA 0.469 4.770 4.320 -0.032 0.000 0.269 362 K C -0.841 175.811 176.600 0.086 0.000 0.987 362 K CA -0.991 55.340 56.287 0.074 0.000 0.865 362 K CB 1.657 34.212 32.500 0.091 0.000 1.090 362 K HN 0.477 nan 8.250 nan 0.000 0.450 363 Q N 2.167 121.912 119.800 -0.092 0.000 2.290 363 Q HA 0.331 4.652 4.340 -0.032 0.000 0.259 363 Q C -1.603 174.262 176.000 -0.224 0.000 0.941 363 Q CA -0.202 55.582 55.803 -0.032 0.000 0.912 363 Q CB 0.821 29.556 28.738 -0.004 0.000 1.244 363 Q HN 0.370 nan 8.270 nan 0.000 0.441 364 Y N -0.134 120.193 120.300 0.045 0.000 2.598 364 Y HA 0.696 5.227 4.550 -0.032 0.000 0.340 364 Y C -0.131 175.764 175.900 -0.009 0.000 1.038 364 Y CA -0.943 57.168 58.100 0.019 0.000 1.100 364 Y CB 2.490 40.959 38.460 0.015 0.000 1.281 364 Y HN 0.443 nan 8.280 nan 0.000 0.488 365 S N 1.972 117.734 115.700 0.104 0.000 2.647 365 S HA 0.693 5.144 4.470 -0.032 0.000 0.300 365 S C -1.335 173.226 174.600 -0.064 0.000 1.129 365 S CA -0.747 57.440 58.200 -0.022 0.000 1.029 365 S CB 0.330 63.446 63.200 -0.141 0.000 1.007 365 S HN 0.519 nan 8.310 nan 0.000 0.484 366 R N 2.761 123.244 120.500 -0.029 0.000 2.686 366 R HA 0.432 4.753 4.340 -0.032 0.000 0.283 366 R C -1.050 175.280 176.300 0.049 0.000 0.978 366 R CA -0.650 55.441 56.100 -0.016 0.000 0.897 366 R CB 1.452 31.753 30.300 0.001 0.000 1.192 366 R HN 0.862 nan 8.270 nan 0.000 0.457 367 H N 0.850 119.877 119.070 -0.072 0.000 2.572 367 H HA 0.592 5.129 4.556 -0.031 0.000 0.359 367 H C -1.033 174.293 175.328 -0.004 0.000 1.134 367 H CA -0.860 55.165 56.048 -0.038 0.000 1.187 367 H CB 1.996 31.733 29.762 -0.042 0.000 1.597 367 H HN 0.178 nan 8.280 nan 0.000 0.524 368 V N 3.153 122.882 119.914 -0.308 0.000 2.769 368 V HA 0.262 4.363 4.120 -0.032 0.000 0.312 368 V C -0.529 175.288 176.094 -0.460 0.000 1.058 368 V CA -0.684 61.448 62.300 -0.280 0.000 0.952 368 V CB 1.806 33.576 31.823 -0.089 0.000 1.019 368 V HN 0.738 nan 8.190 nan 0.000 0.445 369 E N 1.890 121.981 120.200 -0.182 0.000 2.274 369 E HA 0.424 4.755 4.350 -0.032 0.000 0.269 369 E C -1.158 175.498 176.600 0.094 0.000 0.891 369 E CA -0.335 56.039 56.400 -0.044 0.000 0.784 369 E CB 1.666 31.448 29.700 0.136 0.000 1.225 369 E HN 0.749 nan 8.360 nan 0.000 0.412 370 E N 4.053 124.233 120.200 -0.033 0.000 2.216 370 E HA 0.354 4.685 4.350 -0.032 0.000 0.260 370 E C -1.231 175.271 176.600 -0.163 0.000 0.880 370 E CA -0.531 55.865 56.400 -0.007 0.000 0.765 370 E CB 0.750 30.422 29.700 -0.047 0.000 1.174 370 E HN 0.422 nan 8.360 nan 0.000 0.417 371 Y N 1.561 121.803 120.300 -0.096 0.000 2.686 371 Y HA 0.467 4.998 4.550 -0.031 0.000 0.330 371 Y C -0.222 175.536 175.900 -0.238 0.000 1.082 371 Y CA -0.763 57.214 58.100 -0.205 0.000 1.158 371 Y CB 1.790 40.068 38.460 -0.303 0.000 1.333 371 Y HN 0.430 nan 8.280 nan 0.000 0.519 372 D N 1.196 121.525 120.400 -0.118 0.000 2.369 372 D HA 0.207 4.828 4.640 -0.032 0.000 0.212 372 D C -2.010 174.126 176.300 -0.274 0.000 1.326 372 D CA -0.147 53.745 54.000 -0.179 0.000 0.933 372 D CB 0.746 41.471 40.800 -0.125 0.000 1.516 372 D HN 0.524 nan 8.370 nan 0.000 0.557 373 L N 2.272 123.282 121.223 -0.355 0.000 2.325 373 L HA 0.527 4.848 4.340 -0.032 0.000 0.279 373 L C 0.231 176.798 176.870 -0.506 0.000 1.054 373 L CA -0.595 53.949 54.840 -0.493 0.000 0.804 373 L CB 1.663 43.464 42.059 -0.430 0.000 1.200 373 L HN 0.274 nan 8.230 nan 0.000 0.436 374 Q N 2.670 121.965 119.800 -0.841 0.000 2.305 374 Q HA 0.629 4.950 4.340 -0.032 0.000 0.271 374 Q C -1.630 173.713 176.000 -1.094 0.000 1.046 374 Q CA -0.502 54.877 55.803 -0.706 0.000 0.798 374 Q CB 2.817 31.318 28.738 -0.395 0.000 1.286 374 Q HN 0.361 nan 8.270 nan 0.000 0.435 375 F N 0.982 120.533 119.950 -0.666 0.000 2.664 375 F HA 0.623 5.132 4.527 -0.031 0.000 0.329 375 F C -0.452 174.814 175.800 -0.891 0.000 1.090 375 F CA -1.116 56.411 58.000 -0.788 0.000 0.978 375 F CB 1.386 39.758 39.000 -1.047 0.000 1.378 375 F HN 0.271 nan 8.300 nan 0.000 0.495 376 I N 2.147 122.332 120.570 -0.642 0.000 2.497 376 I HA 0.306 4.457 4.170 -0.032 0.000 0.284 376 I C -1.130 174.657 176.117 -0.550 0.000 1.060 376 I CA -0.772 60.203 61.300 -0.542 0.000 1.071 376 I CB 1.002 38.690 38.000 -0.520 0.000 1.216 376 I HN 0.401 nan 8.210 nan 0.000 0.442 377 F N 3.911 123.739 119.950 -0.203 0.000 2.440 377 F HA 0.549 5.058 4.527 -0.031 0.000 0.328 377 F C 0.616 176.507 175.800 0.152 0.000 1.070 377 F CA -0.557 57.386 58.000 -0.095 0.000 1.011 377 F CB 1.487 40.276 39.000 -0.352 0.000 1.226 377 F HN 0.373 nan 8.300 nan 0.000 0.491 378 Q N 2.033 122.094 119.800 0.434 0.000 2.356 378 Q HA 0.496 4.817 4.340 -0.032 0.000 0.270 378 Q C -1.741 174.456 176.000 0.328 0.000 1.058 378 Q CA -1.149 54.798 55.803 0.240 0.000 0.802 378 Q CB 2.183 30.980 28.738 0.099 0.000 1.303 378 Q HN 0.687 nan 8.270 nan 0.000 0.444 379 L N 3.612 124.961 121.223 0.210 0.000 2.331 379 L HA 0.415 4.736 4.340 -0.032 0.000 0.278 379 L C -1.385 175.400 176.870 -0.141 0.000 1.106 379 L CA 0.264 55.096 54.840 -0.014 0.000 0.824 379 L CB 0.731 42.750 42.059 -0.066 0.000 1.142 379 L HN 0.814 nan 8.230 nan 0.000 0.443 380 C N 2.235 121.399 119.300 -0.226 0.000 2.707 380 C HA 0.833 5.274 4.460 -0.032 0.000 0.313 380 C C 0.086 174.934 174.990 -0.237 0.000 1.209 380 C CA -0.603 58.301 59.018 -0.190 0.000 1.635 380 C CB 1.841 29.491 27.740 -0.150 0.000 2.206 380 C HN 0.883 nan 8.230 nan 0.000 0.485 381 T N -0.626 113.833 114.554 -0.159 0.000 2.856 381 T HA 0.797 5.128 4.350 -0.032 0.000 0.283 381 T C -1.024 173.648 174.700 -0.047 0.000 1.008 381 T CA -0.421 61.596 62.100 -0.138 0.000 0.997 381 T CB 0.924 69.743 68.868 -0.082 0.000 0.992 381 T HN 0.338 nan 8.240 nan 0.000 0.454 382 I N 2.678 123.225 120.570 -0.037 0.000 2.437 382 I HA 0.256 4.407 4.170 -0.032 0.000 0.279 382 I C 0.415 176.555 176.117 0.039 0.000 1.028 382 I CA -0.278 61.066 61.300 0.074 0.000 1.142 382 I CB 1.676 39.786 38.000 0.183 0.000 1.266 382 I HN 0.744 nan 8.210 nan 0.000 0.461 383 T N 7.140 121.730 114.554 0.060 0.000 2.761 383 T HA 0.229 4.560 4.350 -0.032 0.000 0.287 383 T C 0.556 175.286 174.700 0.050 0.000 0.931 383 T CA -0.128 61.995 62.100 0.038 0.000 1.164 383 T CB -0.146 68.745 68.868 0.037 0.000 0.876 383 T HN 0.271 nan 8.240 nan 0.000 0.534 384 L N 5.365 126.607 121.223 0.031 0.000 2.536 384 L HA 0.183 4.504 4.340 -0.032 0.000 0.282 384 L C 1.464 178.358 176.870 0.039 0.000 1.147 384 L CA -0.404 54.468 54.840 0.054 0.000 0.936 384 L CB -0.544 41.546 42.059 0.052 0.000 1.279 384 L HN 0.754 nan 8.230 nan 0.000 0.461 385 T N -0.676 113.902 114.554 0.039 0.000 2.922 385 T HA 0.612 4.943 4.350 -0.032 0.000 0.281 385 T C 1.193 175.908 174.700 0.024 0.000 1.005 385 T CA -0.093 62.022 62.100 0.025 0.000 0.982 385 T CB 1.768 70.648 68.868 0.020 0.000 1.158 385 T HN 0.381 nan 8.240 nan 0.000 0.566 386 A N 1.627 124.457 122.820 0.017 0.000 1.849 386 A HA -0.174 4.127 4.320 -0.032 0.000 0.216 386 A C 1.925 179.520 177.584 0.017 0.000 1.225 386 A CA 2.575 54.622 52.037 0.016 0.000 0.653 386 A CB -1.807 17.200 19.000 0.012 0.000 0.844 386 A HN 1.041 nan 8.150 nan 0.000 0.453 387 D N -0.181 120.228 120.400 0.014 0.000 2.149 387 D HA -0.160 4.461 4.640 -0.032 0.000 0.194 387 D C 1.554 177.865 176.300 0.018 0.000 1.001 387 D CA 1.625 55.636 54.000 0.018 0.000 0.849 387 D CB -1.141 39.666 40.800 0.012 0.000 0.939 387 D HN 0.190 nan 8.370 nan 0.000 0.449 388 V N 0.219 120.129 119.914 -0.007 0.000 2.278 388 V HA -0.334 3.767 4.120 -0.032 0.000 0.251 388 V C 2.652 178.754 176.094 0.013 0.000 1.062 388 V CA 2.182 64.457 62.300 -0.041 0.000 1.038 388 V CB -0.563 31.257 31.823 -0.005 0.000 0.646 388 V HN 0.255 nan 8.190 nan 0.000 0.447 389 M N 0.347 119.969 119.600 0.037 0.000 2.099 389 M HA -0.141 4.320 4.480 -0.032 0.000 0.262 389 M C 2.455 178.760 176.300 0.009 0.000 1.067 389 M CA 2.122 57.446 55.300 0.041 0.000 1.124 389 M CB -0.360 32.268 32.600 0.047 0.000 1.353 389 M HN 0.584 nan 8.290 nan 0.000 0.410 390 S N -0.536 115.172 115.700 0.013 0.000 2.419 390 S HA -0.214 4.237 4.470 -0.032 0.000 0.233 390 S C 1.732 176.324 174.600 -0.013 0.000 1.016 390 S CA 1.101 59.298 58.200 -0.005 0.000 0.974 390 S CB -0.985 62.219 63.200 0.006 0.000 0.786 390 S HN 0.579 nan 8.310 nan 0.000 0.492 391 Y N 2.457 122.688 120.300 -0.115 0.000 2.133 391 Y HA 0.056 4.587 4.550 -0.032 0.000 0.287 391 Y C 2.018 177.800 175.900 -0.196 0.000 1.134 391 Y CA 1.370 59.382 58.100 -0.146 0.000 1.133 391 Y CB -0.351 37.977 38.460 -0.221 0.000 0.987 391 Y HN 0.178 nan 8.280 nan 0.000 0.502 392 I N 0.338 120.868 120.570 -0.068 0.000 2.454 392 I HA -0.264 3.887 4.170 -0.032 0.000 0.254 392 I C 2.258 178.195 176.117 -0.300 0.000 1.156 392 I CA 1.354 62.506 61.300 -0.248 0.000 1.433 392 I CB -0.458 37.433 38.000 -0.182 0.000 1.082 392 I HN 0.331 nan 8.210 nan 0.000 0.432 393 Q N 1.286 120.968 119.800 -0.198 0.000 2.020 393 Q HA -0.162 4.159 4.340 -0.032 0.000 0.202 393 Q C 2.310 178.186 176.000 -0.207 0.000 0.982 393 Q CA 2.392 58.091 55.803 -0.173 0.000 0.838 393 Q CB -0.138 28.537 28.738 -0.105 0.000 0.899 393 Q HN 0.375 nan 8.270 nan 0.000 0.423 394 S N -0.021 115.544 115.700 -0.225 0.000 2.368 394 S HA -0.147 4.304 4.470 -0.032 0.000 0.224 394 S C 1.808 176.250 174.600 -0.263 0.000 1.029 394 S CA 1.339 59.416 58.200 -0.205 0.000 0.988 394 S CB -0.393 62.695 63.200 -0.187 0.000 0.838 394 S HN 0.536 nan 8.310 nan 0.000 0.462 395 M N 1.235 120.544 119.600 -0.485 0.000 2.059 395 M HA -0.069 4.392 4.480 -0.032 0.000 0.259 395 M C 0.422 176.357 176.300 -0.609 0.000 1.072 395 M CA 1.604 56.411 55.300 -0.822 0.000 1.117 395 M CB 0.053 32.012 32.600 -1.068 0.000 1.320 395 M HN 0.276 nan 8.290 nan 0.000 0.408 396 N N -0.246 118.165 118.700 -0.481 0.000 3.151 396 N HA 0.047 4.768 4.740 -0.032 0.000 0.219 396 N C 0.428 175.762 175.510 -0.292 0.000 1.434 396 N CA 0.343 53.187 53.050 -0.343 0.000 0.767 396 N CB 0.736 39.018 38.487 -0.342 0.000 1.564 396 N HN 0.342 nan 8.380 nan 0.000 0.612 397 S N 0.726 116.292 115.700 -0.224 0.000 2.393 397 S HA -0.320 4.131 4.470 -0.032 0.000 0.234 397 S C 1.982 176.462 174.600 -0.200 0.000 1.064 397 S CA 2.119 60.203 58.200 -0.192 0.000 1.088 397 S CB -0.756 62.364 63.200 -0.134 0.000 0.939 397 S HN 0.656 nan 8.310 nan 0.000 0.448 398 S N 2.370 117.980 115.700 -0.149 0.000 2.440 398 S HA -0.071 4.380 4.470 -0.032 0.000 0.240 398 S C 1.748 176.188 174.600 -0.267 0.000 1.014 398 S CA 1.341 59.478 58.200 -0.105 0.000 0.980 398 S CB -1.033 62.193 63.200 0.043 0.000 0.775 398 S HN 0.654 nan 8.310 nan 0.000 0.499 399 I N 1.173 121.485 120.570 -0.431 0.000 2.202 399 I HA -0.142 4.009 4.170 -0.032 0.000 0.242 399 I C 2.450 177.967 176.117 -1.000 0.000 1.091 399 I CA 1.256 62.047 61.300 -0.848 0.000 1.368 399 I CB -0.436 37.036 38.000 -0.880 0.000 1.058 399 I HN 0.282 nan 8.210 nan 0.000 0.410 400 L N 0.319 121.169 121.223 -0.621 0.000 2.093 400 L HA -0.197 4.124 4.340 -0.032 0.000 0.208 400 L C 2.516 179.276 176.870 -0.182 0.000 1.085 400 L CA 1.294 55.931 54.840 -0.339 0.000 0.755 400 L CB -0.498 41.474 42.059 -0.145 0.000 0.904 400 L HN 0.267 nan 8.230 nan 0.000 0.435 401 E N 0.178 120.261 120.200 -0.196 0.000 2.023 401 E HA -0.255 4.076 4.350 -0.032 0.000 0.196 401 E C 1.754 178.311 176.600 -0.073 0.000 1.003 401 E CA 1.681 58.020 56.400 -0.101 0.000 0.809 401 E CB -0.029 29.615 29.700 -0.092 0.000 0.755 401 E HN 0.451 nan 8.360 nan 0.000 0.449 402 D N -0.281 120.026 120.400 -0.154 0.000 2.190 402 D HA -0.183 4.438 4.640 -0.032 0.000 0.200 402 D C 1.410 177.765 176.300 0.091 0.000 0.992 402 D CA 0.779 54.735 54.000 -0.073 0.000 0.854 402 D CB -0.286 40.415 40.800 -0.166 0.000 0.936 402 D HN 0.372 nan 8.370 nan 0.000 0.462 403 W N 1.291 122.564 121.300 -0.044 0.000 2.825 403 W HA 0.087 4.728 4.660 -0.032 0.000 0.243 403 W C 0.627 177.136 176.519 -0.016 0.000 1.293 403 W CA -0.146 57.184 57.345 -0.026 0.000 1.403 403 W CB -1.086 28.363 29.460 -0.017 0.000 1.134 403 W HN -0.066 nan 8.180 nan 0.000 0.666 439 K N 0.600 120.997 120.400 -0.005 0.000 2.207 439 K HA 0.433 4.734 4.320 -0.032 0.000 0.255 439 K C -1.260 175.322 176.600 -0.030 0.000 0.941 439 K CA -0.541 55.739 56.287 -0.013 0.000 0.825 439 K CB 1.229 33.715 32.500 -0.023 0.000 1.119 439 K HN 0.548 nan 8.250 nan 0.000 0.430 440 D N 2.669 123.055 120.400 -0.024 0.000 2.217 440 D HA 0.276 4.897 4.640 -0.032 0.000 0.243 440 D C -1.610 174.615 176.300 -0.125 0.000 1.054 440 D CA -2.144 51.820 54.000 -0.059 0.000 0.838 440 D CB 1.244 42.068 40.800 0.039 0.000 1.162 440 D HN 0.221 nan 8.370 nan 0.000 0.472 441 P HA -0.113 nan 4.420 nan 0.000 0.236 441 P C 0.038 177.153 177.300 -0.309 0.000 1.172 441 P CA 0.992 63.859 63.100 -0.388 0.000 0.759 441 P CB -0.074 31.263 31.700 -0.604 0.000 0.843 442 Y N -1.026 119.324 120.300 0.083 0.000 2.453 442 Y HA 0.156 4.687 4.550 -0.031 0.000 0.247 442 Y C 1.702 177.676 175.900 0.124 0.000 1.124 442 Y CA -0.591 57.606 58.100 0.162 0.000 1.243 442 Y CB -0.114 38.566 38.460 0.367 0.000 1.213 442 Y HN -0.141 nan 8.280 nan 0.000 0.523 443 D N 0.933 121.447 120.400 0.190 0.000 2.411 443 D HA -0.127 4.494 4.640 -0.032 0.000 0.226 443 D C 1.557 177.887 176.300 0.051 0.000 0.988 443 D CA 0.971 55.042 54.000 0.118 0.000 0.938 443 D CB 0.094 40.937 40.800 0.072 0.000 0.883 443 D HN 0.281 nan 8.370 nan 0.000 0.525 444 K N -0.204 120.219 120.400 0.038 0.000 2.323 444 K HA 0.125 4.426 4.320 -0.032 0.000 0.197 444 K C 0.940 177.495 176.600 -0.074 0.000 1.043 444 K CA 0.078 56.358 56.287 -0.012 0.000 0.997 444 K CB 0.574 33.072 32.500 -0.004 0.000 0.807 444 K HN 0.212 nan 8.250 nan 0.000 0.497 445 L N 1.705 122.850 121.223 -0.131 0.000 2.379 445 L HA 0.230 4.551 4.340 -0.032 0.000 0.269 445 L C 0.394 176.913 176.870 -0.585 0.000 1.084 445 L CA -0.825 53.788 54.840 -0.379 0.000 0.802 445 L CB 0.593 42.344 42.059 -0.514 0.000 1.175 445 L HN -0.289 nan 8.230 nan 0.000 0.448 446 K N 2.679 122.734 120.400 -0.576 0.000 2.285 446 K HA 0.496 4.797 4.320 -0.032 0.000 0.286 446 K C -0.914 175.385 176.600 -0.501 0.000 1.072 446 K CA 0.280 56.321 56.287 -0.409 0.000 0.913 446 K CB 0.605 32.982 32.500 -0.206 0.000 1.067 446 K HN 0.339 nan 8.250 nan 0.000 0.479 447 F N 0.318 120.293 119.950 0.042 0.000 2.664 447 F HA 0.354 4.862 4.527 -0.032 0.000 0.329 447 F C -0.178 175.691 175.800 0.116 0.000 1.090 447 F CA -1.238 56.802 58.000 0.067 0.000 0.978 447 F CB 1.594 40.636 39.000 0.071 0.000 1.378 447 F HN 0.369 nan 8.300 nan 0.000 0.495 448 W N 4.027 125.419 121.300 0.153 0.000 2.322 448 W HA 0.337 4.978 4.660 -0.031 0.000 0.321 448 W C -1.048 175.552 176.519 0.135 0.000 0.991 448 W CA -1.255 56.144 57.345 0.088 0.000 1.448 448 W CB 0.282 29.736 29.460 -0.010 0.000 1.239 448 W HN 0.395 nan 8.180 nan 0.000 0.399 449 N N 4.038 123.002 118.700 0.440 0.000 2.468 449 N HA 0.076 4.797 4.740 -0.032 0.000 0.265 449 N C -0.793 174.892 175.510 0.293 0.000 1.199 449 N CA 0.238 53.452 53.050 0.273 0.000 0.928 449 N CB 1.860 40.452 38.487 0.174 0.000 1.059 449 N HN 0.066 nan 8.380 nan 0.000 0.467 450 V N 2.446 122.448 119.914 0.147 0.000 2.349 450 V HA 0.078 4.179 4.120 -0.032 0.000 0.284 450 V C 0.071 176.181 176.094 0.026 0.000 1.014 450 V CA -0.883 61.469 62.300 0.087 0.000 0.826 450 V CB 1.550 33.367 31.823 -0.011 0.000 1.009 450 V HN 0.546 nan 8.190 nan 0.000 0.431 451 D N 4.837 125.264 120.400 0.045 0.000 2.295 451 D HA 0.302 4.923 4.640 -0.032 0.000 0.248 451 D C 0.360 176.672 176.300 0.020 0.000 1.154 451 D CA -0.117 53.894 54.000 0.017 0.000 0.857 451 D CB 1.684 42.503 40.800 0.032 0.000 1.117 451 D HN 0.475 nan 8.370 nan 0.000 0.468 452 L N 3.732 124.956 121.223 0.001 0.000 2.959 452 L HA 0.161 4.482 4.340 -0.032 0.000 0.259 452 L C 1.977 178.885 176.870 0.063 0.000 1.185 452 L CA -0.245 54.630 54.840 0.058 0.000 0.998 452 L CB 0.295 42.403 42.059 0.082 0.000 1.337 452 L HN 0.203 nan 8.230 nan 0.000 0.555 453 K N 0.684 121.060 120.400 -0.040 0.000 2.211 453 K HA -0.122 4.179 4.320 -0.032 0.000 0.204 453 K C 0.849 177.436 176.600 -0.022 0.000 1.047 453 K CA 0.979 57.193 56.287 -0.123 0.000 0.935 453 K CB 0.174 32.621 32.500 -0.089 0.000 0.728 453 K HN 0.240 nan 8.250 nan 0.000 0.452 454 E N 0.132 120.372 120.200 0.066 0.000 2.499 454 E HA 0.055 4.386 4.350 -0.032 0.000 0.199 454 E C 0.391 177.092 176.600 0.167 0.000 1.016 454 E CA 0.167 56.639 56.400 0.120 0.000 0.933 454 E CB 0.726 30.485 29.700 0.097 0.000 1.050 454 E HN 0.179 nan 8.360 nan 0.000 0.462 455 K N 0.027 120.556 120.400 0.215 0.000 2.438 455 K HA 0.194 4.495 4.320 -0.032 0.000 0.206 455 K C 0.202 176.941 176.600 0.232 0.000 1.081 455 K CA -0.294 56.114 56.287 0.202 0.000 1.053 455 K CB 0.618 33.193 32.500 0.125 0.000 0.908 455 K HN -0.049 nan 8.250 nan 0.000 0.556 456 F N 1.886 121.863 119.950 0.045 0.000 2.471 456 F HA 0.151 4.659 4.527 -0.031 0.000 0.353 456 F C 0.961 176.937 175.800 0.295 0.000 1.113 456 F CA 0.056 58.136 58.000 0.134 0.000 1.262 456 F CB 0.979 39.992 39.000 0.022 0.000 1.146 456 F HN -0.232 nan 8.300 nan 0.000 0.578 457 S N 3.226 119.150 115.700 0.374 0.000 2.536 457 S HA 0.492 4.943 4.470 -0.032 0.000 0.271 457 S C 0.282 174.905 174.600 0.039 0.000 1.134 457 S CA -0.714 57.626 58.200 0.232 0.000 0.897 457 S CB 1.028 64.313 63.200 0.142 0.000 1.094 457 S HN 0.649 nan 8.310 nan 0.000 0.473 458 L N 1.605 122.770 121.223 -0.096 0.000 2.209 458 L HA 0.150 4.471 4.340 -0.032 0.000 0.207 458 L C 0.014 176.836 176.870 -0.080 0.000 1.094 458 L CA 0.617 55.276 54.840 -0.301 0.000 0.790 458 L CB -0.111 41.772 42.059 -0.293 0.000 0.932 458 L HN 0.694 nan 8.230 nan 0.000 0.447 459 D N 0.266 120.684 120.400 0.030 0.000 2.422 459 D HA 0.101 4.722 4.640 -0.032 0.000 0.227 459 D C 1.158 177.539 176.300 0.135 0.000 1.190 459 D CA -0.158 53.885 54.000 0.071 0.000 0.905 459 D CB 0.468 41.306 40.800 0.064 0.000 1.034 459 D HN 0.067 nan 8.370 nan 0.000 0.507 460 L N 0.657 121.951 121.223 0.118 0.000 2.083 460 L HA -0.154 4.167 4.340 -0.032 0.000 0.209 460 L C 1.894 178.853 176.870 0.149 0.000 1.083 460 L CA 1.114 56.044 54.840 0.150 0.000 0.752 460 L CB -0.445 41.709 42.059 0.158 0.000 0.899 460 L HN 0.335 nan 8.230 nan 0.000 0.433 461 D N 0.179 120.635 120.400 0.093 0.000 2.220 461 D HA -0.225 4.396 4.640 -0.032 0.000 0.198 461 D C 2.116 178.413 176.300 -0.006 0.000 1.001 461 D CA 1.219 55.245 54.000 0.043 0.000 0.875 461 D CB 0.068 40.879 40.800 0.019 0.000 0.921 461 D HN 0.284 nan 8.370 nan 0.000 0.454 462 Q N -1.080 118.703 119.800 -0.029 0.000 2.472 462 Q HA -0.019 4.302 4.340 -0.032 0.000 0.208 462 Q C -0.260 175.420 176.000 -0.532 0.000 0.958 462 Q CA 0.445 56.081 55.803 -0.277 0.000 0.932 462 Q CB 0.221 28.721 28.738 -0.396 0.000 1.007 462 Q HN 0.449 nan 8.270 nan 0.000 0.508 463 Y N -0.389 119.799 120.300 -0.186 0.000 2.536 463 Y HA 0.229 4.760 4.550 -0.032 0.000 0.347 463 Y C -1.535 174.304 175.900 -0.102 0.000 1.000 463 Y CA -2.593 55.360 58.100 -0.246 0.000 1.051 463 Y CB 1.167 39.204 38.460 -0.704 0.000 1.259 463 Y HN -0.187 nan 8.280 nan 0.000 0.468 464 P HA -0.260 nan 4.420 nan 0.000 0.211 464 P C 1.738 179.111 177.300 0.123 0.000 1.181 464 P CA 1.719 64.866 63.100 0.078 0.000 0.929 464 P CB 0.535 32.268 31.700 0.055 0.000 0.789 465 L N -0.677 120.640 121.223 0.157 0.000 2.079 465 L HA -0.129 4.192 4.340 -0.032 0.000 0.210 465 L C 2.676 179.712 176.870 0.277 0.000 1.081 465 L CA 2.014 56.960 54.840 0.176 0.000 0.752 465 L CB -1.290 40.824 42.059 0.091 0.000 0.896 465 L HN 0.067 nan 8.230 nan 0.000 0.433 466 G N -0.289 108.677 108.800 0.278 0.000 2.459 466 G HA2 -0.302 3.639 3.960 -0.032 0.000 0.217 466 G HA3 -0.302 3.639 3.960 -0.032 0.000 0.217 466 G C 1.572 176.604 174.900 0.221 0.000 1.183 466 G CA 0.872 46.121 45.100 0.249 0.000 0.776 466 G HN 0.350 nan 8.290 nan 0.000 0.552 467 R N 0.448 121.038 120.500 0.149 0.000 2.070 467 R HA 0.006 4.327 4.340 -0.032 0.000 0.233 467 R C 2.678 179.036 176.300 0.098 0.000 1.137 467 R CA 1.502 57.657 56.100 0.092 0.000 0.945 467 R CB -0.348 29.983 30.300 0.052 0.000 0.845 467 R HN 0.269 nan 8.270 nan 0.000 0.430 468 K N -0.048 120.444 120.400 0.154 0.000 2.127 468 K HA -0.223 4.079 4.320 -0.032 0.000 0.208 468 K C 1.919 178.618 176.600 0.166 0.000 1.047 468 K CA 1.670 58.077 56.287 0.200 0.000 0.927 468 K CB -0.330 32.355 32.500 0.309 0.000 0.716 468 K HN 0.088 nan 8.250 nan 0.000 0.450 469 F N 1.798 121.785 119.950 0.060 0.000 2.051 469 F HA -0.186 4.322 4.527 -0.032 0.000 0.296 469 F C 1.842 177.426 175.800 -0.360 0.000 1.122 469 F CA 1.386 59.206 58.000 -0.300 0.000 1.201 469 F CB -0.481 38.433 39.000 -0.143 0.000 0.978 469 F HN -0.127 nan 8.300 nan 0.000 0.472 470 L N -0.449 120.631 121.223 -0.238 0.000 2.043 470 L HA -0.289 4.032 4.340 -0.032 0.000 0.212 470 L C 2.355 179.026 176.870 -0.333 0.000 1.075 470 L CA 1.344 56.000 54.840 -0.307 0.000 0.752 470 L CB -1.041 40.972 42.059 -0.077 0.000 0.891 470 L HN 0.092 nan 8.230 nan 0.000 0.432 471 V N -0.493 119.282 119.914 -0.232 0.000 2.223 471 V HA -0.336 3.765 4.120 -0.032 0.000 0.244 471 V C 2.519 178.439 176.094 -0.290 0.000 1.045 471 V CA 2.131 64.315 62.300 -0.193 0.000 1.000 471 V CB -0.757 31.005 31.823 -0.101 0.000 0.635 471 V HN 0.575 nan 8.190 nan 0.000 0.445 472 Q N 0.508 120.075 119.800 -0.388 0.000 2.133 472 Q HA -0.293 4.028 4.340 -0.032 0.000 0.208 472 Q C 2.134 177.804 176.000 -0.550 0.000 0.991 472 Q CA 2.688 58.192 55.803 -0.497 0.000 0.867 472 Q CB -0.373 27.863 28.738 -0.838 0.000 0.911 472 Q HN 0.621 nan 8.270 nan 0.000 0.417 473 A N -0.015 122.375 122.820 -0.717 0.000 2.015 473 A HA 0.250 4.551 4.320 -0.032 0.000 0.219 473 A C 1.144 178.518 177.584 -0.350 0.000 1.163 473 A CA 1.627 53.301 52.037 -0.605 0.000 0.646 473 A CB -0.617 17.896 19.000 -0.812 0.000 0.806 473 A HN 0.743 nan 8.150 nan 0.000 0.448 474 G N 0.000 108.619 108.800 -0.301 0.000 5.446 474 G HA2 0.000 3.941 3.960 -0.032 0.000 0.244 474 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 474 G CA 0.000 44.986 45.100 -0.190 0.000 0.502 474 G HN 0.000 nan 8.290 nan 0.000 0.925