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 3ksc_1_D DATA FIRST_RESID 8 DATA SEQUENCE NEcQLERLDA LEPDNRIESE GGLIETWNPN NKQFRcAGVA LSRATLQRNA DATA SEQUENCE LRRPYYSNAP QEIFIQQGNG YFGMVFPGcP ETXXXXXXXX XXXXXXXXDR DATA SEQUENCE HQKVNRFREG DIIAVPTGIV FWMYNDQDTP VIAVSLTDIR SSNNQLDQMP DATA SEQUENCE RRFYLAGNHE QEFLQYQHXX XXXXXXXXEG NNIFSGFKRD FLEDAFNVNR DATA SEQUENCE HIVDRLQGRN EDEEKGAIVK VKGGLSIIXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXTV cTAKLRLNIG PSSSPDIYNP EAGRIKTVTS LDLPVLRWLK DATA SEQUENCE LSAEHGSLHK NAMFVPHYNL NANSIIYALK GRARLQVVNC NGNTVFDGEL DATA SEQUENCE EAGRALTVPQ NYAVAAKSLS DRFSYVAFKT NDRAGIARLA GTSSVINNLP DATA SEQUENCE LDVVAATFNL QRNEARQLKS NNPFKFLVPA RE 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.519 175.510 0.015 0.000 1.280 8 N CA 0.000 53.059 53.050 0.015 0.000 0.885 8 N CB 0.000 38.497 38.487 0.017 0.000 1.341 9 E N -0.097 120.108 120.200 0.009 0.000 2.209 9 E HA 0.005 4.355 4.350 0.000 0.000 0.196 9 E C 0.438 177.037 176.600 -0.002 0.000 0.993 9 E CA 1.528 57.931 56.400 0.004 0.000 0.819 9 E CB -0.091 29.608 29.700 -0.002 0.000 0.745 9 E HN 0.566 nan 8.360 nan 0.000 0.477 10 c N 0.609 119.210 118.600 0.002 0.000 2.589 10 c HA 0.176 4.746 4.570 0.000 0.000 0.307 10 c C 0.890 175.017 174.090 0.062 0.000 1.328 10 c CA -0.602 55.723 56.329 -0.007 0.000 1.742 10 c CB -1.194 41.300 42.510 -0.027 0.000 2.037 10 c HN 0.351 nan 8.230 nan 0.000 0.592 11 Q N 1.432 121.268 119.800 0.060 0.000 3.122 11 Q HA 0.318 4.658 4.340 0.000 0.000 0.360 11 Q C -0.713 175.339 176.000 0.086 0.000 1.300 11 Q CA -0.057 55.796 55.803 0.083 0.000 0.982 11 Q CB -0.176 28.593 28.738 0.051 0.000 1.534 11 Q HN 0.650 nan 8.270 nan 0.000 0.474 12 L N 1.536 122.830 121.223 0.118 0.000 2.281 12 L HA 0.186 4.526 4.340 0.000 0.000 0.285 12 L C 0.958 177.907 176.870 0.132 0.000 1.074 12 L CA -0.351 54.548 54.840 0.098 0.000 0.817 12 L CB 0.918 43.011 42.059 0.057 0.000 1.168 12 L HN 0.292 nan 8.230 nan 0.000 0.434 13 E N 2.305 122.558 120.200 0.088 0.000 2.452 13 E HA 0.116 4.466 4.350 0.000 0.000 0.197 13 E C 0.248 176.896 176.600 0.080 0.000 1.022 13 E CA 0.255 56.700 56.400 0.075 0.000 0.890 13 E CB 0.582 30.310 29.700 0.046 0.000 0.918 13 E HN 0.371 nan 8.360 nan 0.000 0.496 14 R N 0.803 121.356 120.500 0.088 0.000 2.564 14 R HA 0.417 4.757 4.340 0.000 0.000 0.284 14 R C -1.375 174.993 176.300 0.113 0.000 1.031 14 R CA -0.358 55.801 56.100 0.099 0.000 0.904 14 R CB 0.919 31.265 30.300 0.076 0.000 1.199 14 R HN -0.050 nan 8.270 nan 0.000 0.443 15 L N 2.507 123.836 121.223 0.175 0.000 2.319 15 L HA 0.613 4.953 4.340 0.000 0.000 0.267 15 L C -0.187 176.842 176.870 0.265 0.000 1.011 15 L CA -1.006 53.923 54.840 0.149 0.000 0.818 15 L CB 2.162 44.275 42.059 0.090 0.000 1.316 15 L HN 0.493 nan 8.230 nan 0.000 0.432 16 D N 0.418 120.884 120.400 0.111 0.000 2.601 16 D HA 0.443 5.083 4.640 0.000 0.000 0.230 16 D C -0.844 175.452 176.300 -0.006 0.000 1.106 16 D CA -0.456 53.646 54.000 0.170 0.000 0.873 16 D CB 2.630 43.518 40.800 0.146 0.000 1.515 16 D HN 0.563 nan 8.370 nan 0.000 0.468 17 A N 2.207 125.081 122.820 0.091 0.000 2.376 17 A HA 0.405 4.725 4.320 0.000 0.000 0.298 17 A C -0.049 177.634 177.584 0.165 0.000 1.271 17 A CA -0.158 51.907 52.037 0.046 0.000 0.926 17 A CB -0.269 18.808 19.000 0.128 0.000 1.141 17 A HN 0.438 nan 8.150 nan 0.000 0.539 18 L N 2.747 124.107 121.223 0.228 0.000 2.307 18 L HA 0.375 4.715 4.340 0.000 0.000 0.282 18 L C 0.509 177.722 176.870 0.572 0.000 1.051 18 L CA -0.262 54.810 54.840 0.387 0.000 0.804 18 L CB 1.434 43.793 42.059 0.500 0.000 1.197 18 L HN 0.723 nan 8.230 nan 0.000 0.431 19 E N 3.203 123.595 120.200 0.320 0.000 2.227 19 E HA 0.367 4.717 4.350 0.000 0.000 0.268 19 E C -2.327 174.025 176.600 -0.414 0.000 0.990 19 E CA -1.969 54.475 56.400 0.074 0.000 0.856 19 E CB 1.183 30.894 29.700 0.019 0.000 1.159 19 E HN 0.313 nan 8.360 nan 0.000 0.401 20 P HA -0.077 nan 4.420 nan 0.000 0.267 20 P C -0.290 176.799 177.300 -0.352 0.000 1.201 20 P CA 0.381 62.889 63.100 -0.987 0.000 0.775 20 P CB 0.406 31.544 31.700 -0.937 0.000 0.854 21 D N -0.334 119.967 120.400 -0.164 0.000 2.440 21 D HA 0.108 4.748 4.640 0.000 0.000 0.216 21 D C -0.320 175.955 176.300 -0.041 0.000 1.150 21 D CA -0.006 53.972 54.000 -0.037 0.000 0.832 21 D CB -0.454 40.393 40.800 0.078 0.000 0.992 21 D HN 0.189 nan 8.370 nan 0.000 0.502 22 N N 0.697 119.345 118.700 -0.086 0.000 2.455 22 N HA 0.282 5.022 4.740 0.000 0.000 0.285 22 N C -1.688 173.746 175.510 -0.126 0.000 1.080 22 N CA -0.572 52.421 53.050 -0.094 0.000 0.932 22 N CB 1.631 40.074 38.487 -0.073 0.000 1.610 22 N HN 0.041 nan 8.380 nan 0.000 0.493 23 R N 3.165 123.595 120.500 -0.117 0.000 2.532 23 R HA 0.615 4.955 4.340 0.000 0.000 0.297 23 R C -0.976 175.261 176.300 -0.105 0.000 0.984 23 R CA -0.742 55.291 56.100 -0.113 0.000 0.884 23 R CB 1.232 31.473 30.300 -0.098 0.000 1.182 23 R HN 0.386 nan 8.270 nan 0.000 0.442 24 I N 2.444 122.948 120.570 -0.111 0.000 2.418 24 I HA 0.252 4.422 4.170 0.000 0.000 0.287 24 I C -0.117 175.936 176.117 -0.107 0.000 1.008 24 I CA -0.791 60.441 61.300 -0.114 0.000 1.104 24 I CB 2.237 40.154 38.000 -0.138 0.000 1.264 24 I HN 0.533 nan 8.210 nan 0.000 0.438 25 E N 5.105 125.248 120.200 -0.095 0.000 2.216 25 E HA 0.492 4.842 4.350 0.000 0.000 0.279 25 E C -0.702 175.836 176.600 -0.103 0.000 0.997 25 E CA -0.489 55.862 56.400 -0.083 0.000 0.817 25 E CB 1.874 31.537 29.700 -0.061 0.000 1.096 25 E HN 0.643 nan 8.360 nan 0.000 0.393 26 S N 0.496 116.135 115.700 -0.101 0.000 2.709 26 S HA 0.142 4.612 4.470 0.000 0.000 0.302 26 S C 0.954 175.512 174.600 -0.070 0.000 1.127 26 S CA -0.925 57.204 58.200 -0.118 0.000 0.905 26 S CB 1.433 64.527 63.200 -0.177 0.000 1.151 26 S HN 0.747 nan 8.310 nan 0.000 0.510 27 E N 0.405 120.569 120.200 -0.061 0.000 2.160 27 E HA -0.064 4.286 4.350 0.000 0.000 0.195 27 E C 1.254 177.846 176.600 -0.013 0.000 0.991 27 E CA 1.345 57.725 56.400 -0.032 0.000 0.810 27 E CB -0.650 29.035 29.700 -0.026 0.000 0.742 27 E HN 0.780 nan 8.360 nan 0.000 0.466 28 G N -0.340 108.454 108.800 -0.008 0.000 3.159 28 G HA2 0.497 4.457 3.960 0.000 0.000 0.232 28 G HA3 0.497 4.457 3.960 0.000 0.000 0.232 28 G C 0.285 175.200 174.900 0.025 0.000 1.116 28 G CA 0.088 45.200 45.100 0.021 0.000 0.767 28 G HN 0.570 nan 8.290 nan 0.000 0.547 29 G N -0.765 108.036 108.800 0.002 0.000 2.360 29 G HA2 0.459 4.419 3.960 0.000 0.000 0.276 29 G HA3 0.459 4.419 3.960 0.000 0.000 0.276 29 G C -2.321 172.567 174.900 -0.020 0.000 1.256 29 G CA -0.346 44.758 45.100 0.006 0.000 0.890 29 G HN 0.772 nan 8.290 nan 0.000 0.486 30 L N -0.254 120.961 121.223 -0.014 0.000 2.445 30 L HA 0.867 5.207 4.340 0.000 0.000 0.262 30 L C -1.383 175.465 176.870 -0.036 0.000 0.974 30 L CA -0.672 54.148 54.840 -0.034 0.000 0.822 30 L CB 1.942 43.987 42.059 -0.023 0.000 1.339 30 L HN 0.585 nan 8.230 nan 0.000 0.409 31 I N 3.434 123.962 120.570 -0.071 0.000 2.436 31 I HA 0.464 4.634 4.170 0.000 0.000 0.289 31 I C -0.760 175.294 176.117 -0.105 0.000 1.010 31 I CA -0.467 60.784 61.300 -0.082 0.000 1.098 31 I CB 1.964 39.894 38.000 -0.116 0.000 1.266 31 I HN 0.606 nan 8.210 nan 0.000 0.434 32 E N 4.233 124.376 120.200 -0.095 0.000 2.199 32 E HA 0.517 4.867 4.350 0.000 0.000 0.269 32 E C -0.894 175.627 176.600 -0.131 0.000 0.899 32 E CA -0.820 55.489 56.400 -0.151 0.000 0.772 32 E CB 2.377 31.954 29.700 -0.205 0.000 1.155 32 E HN 0.613 nan 8.360 nan 0.000 0.408 33 T N -1.014 113.461 114.554 -0.133 0.000 2.863 33 T HA 0.398 4.748 4.350 0.000 0.000 0.285 33 T C -0.417 174.299 174.700 0.028 0.000 1.009 33 T CA -0.888 61.226 62.100 0.024 0.000 0.989 33 T CB 0.936 69.817 68.868 0.021 0.000 1.004 33 T HN 0.378 nan 8.240 nan 0.000 0.455 34 W N 1.667 122.919 121.300 -0.079 0.000 2.283 34 W HA 0.298 4.958 4.660 0.000 0.000 0.341 34 W C 0.705 177.027 176.519 -0.329 0.000 1.206 34 W CA -0.629 56.618 57.345 -0.164 0.000 1.294 34 W CB 0.954 30.202 29.460 -0.354 0.000 1.154 34 W HN 0.662 nan 8.180 nan 0.000 0.613 35 N N 3.654 122.354 118.700 0.001 0.000 2.416 35 N HA 0.011 4.751 4.740 0.000 0.000 0.271 35 N C -1.266 174.040 175.510 -0.340 0.000 1.245 35 N CA -1.262 51.689 53.050 -0.166 0.000 0.940 35 N CB 0.714 39.293 38.487 0.154 0.000 1.175 35 N HN 0.012 nan 8.380 nan 0.000 0.483 36 P HA -0.075 nan 4.420 nan 0.000 0.230 36 P C -0.069 177.145 177.300 -0.143 0.000 1.158 36 P CA 1.118 63.972 63.100 -0.410 0.000 0.769 36 P CB 0.278 31.671 31.700 -0.512 0.000 0.807 37 N N -0.676 117.974 118.700 -0.085 0.000 2.412 37 N HA -0.023 4.717 4.740 0.000 0.000 0.184 37 N C 0.863 176.430 175.510 0.096 0.000 1.101 37 N CA -0.294 52.779 53.050 0.040 0.000 0.881 37 N CB -0.182 38.366 38.487 0.102 0.000 0.969 37 N HN 0.077 nan 8.380 nan 0.000 0.459 38 N N 2.363 121.152 118.700 0.148 0.000 2.447 38 N HA -0.079 4.661 4.740 0.000 0.000 0.263 38 N C 0.852 176.451 175.510 0.148 0.000 1.226 38 N CA 0.389 53.556 53.050 0.195 0.000 0.906 38 N CB 0.690 39.382 38.487 0.341 0.000 1.060 38 N HN 0.017 nan 8.380 nan 0.000 0.468 39 K N 3.379 123.833 120.400 0.089 0.000 2.071 39 K HA -0.282 4.038 4.320 0.000 0.000 0.217 39 K C 1.559 178.161 176.600 0.003 0.000 1.054 39 K CA 1.999 58.313 56.287 0.044 0.000 0.937 39 K CB -0.070 32.451 32.500 0.035 0.000 0.719 39 K HN 0.697 nan 8.250 nan 0.000 0.454 40 Q N -1.125 118.652 119.800 -0.039 0.000 2.096 40 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 40 Q C 2.118 177.969 176.000 -0.249 0.000 0.982 40 Q CA 1.762 57.453 55.803 -0.187 0.000 0.850 40 Q CB -0.149 28.410 28.738 -0.299 0.000 0.901 40 Q HN 0.260 nan 8.270 nan 0.000 0.422 41 F N -0.079 119.844 119.950 -0.044 0.000 2.234 41 F HA -0.018 4.509 4.527 0.000 0.000 0.296 41 F C 2.310 178.066 175.800 -0.074 0.000 1.089 41 F CA 0.770 58.728 58.000 -0.069 0.000 1.343 41 F CB -0.048 38.910 39.000 -0.069 0.000 1.040 41 F HN -0.072 nan 8.300 nan 0.000 0.498 42 R N -0.687 119.878 120.500 0.108 0.000 2.073 42 R HA -0.221 4.119 4.340 0.000 0.000 0.234 42 R C 2.431 178.733 176.300 0.003 0.000 1.134 42 R CA 1.656 57.781 56.100 0.041 0.000 0.952 42 R CB -1.154 29.166 30.300 0.032 0.000 0.850 42 R HN 0.421 nan 8.270 nan 0.000 0.433 43 c N 0.334 118.919 118.600 -0.025 0.000 2.413 43 c HA -0.086 4.484 4.570 0.000 0.000 0.276 43 c C 2.871 176.920 174.090 -0.067 0.000 1.236 43 c CA 1.154 57.448 56.329 -0.058 0.000 1.735 43 c CB -0.990 41.459 42.510 -0.102 0.000 2.031 43 c HN 0.580 nan 8.230 nan 0.000 0.474 44 A N -0.634 122.138 122.820 -0.079 0.000 2.019 44 A HA 0.242 4.562 4.320 0.000 0.000 0.219 44 A C 2.097 179.666 177.584 -0.026 0.000 1.164 44 A CA 2.057 54.052 52.037 -0.070 0.000 0.644 44 A CB -1.313 17.637 19.000 -0.083 0.000 0.805 44 A HN 1.877 nan 8.150 nan 0.000 0.449 45 G N -1.626 107.170 108.800 -0.006 0.000 2.160 45 G HA2 -0.043 3.917 3.960 0.000 0.000 0.244 45 G HA3 -0.043 3.917 3.960 0.000 0.000 0.244 45 G C 0.293 175.186 174.900 -0.012 0.000 1.022 45 G CA 0.908 46.003 45.100 -0.009 0.000 0.741 45 G HN 1.898 nan 8.290 nan 0.000 0.508 46 V N -4.137 115.790 119.914 0.020 0.000 3.156 46 V HA 1.055 5.175 4.120 0.000 0.000 0.311 46 V C 0.097 176.157 176.094 -0.057 0.000 1.208 46 V CA -0.527 61.764 62.300 -0.015 0.000 1.063 46 V CB 1.841 33.663 31.823 -0.002 0.000 1.098 46 V HN 1.946 nan 8.190 nan 0.000 0.452 47 A N 1.024 123.731 122.820 -0.189 0.000 2.498 47 A HA 0.897 5.217 4.320 0.000 0.000 0.298 47 A C -1.345 176.055 177.584 -0.307 0.000 1.075 47 A CA -0.715 51.104 52.037 -0.362 0.000 0.714 47 A CB 1.905 20.610 19.000 -0.491 0.000 1.299 47 A HN 1.129 nan 8.150 nan 0.000 0.407 48 L N 1.662 122.661 121.223 -0.374 0.000 2.381 48 L HA 0.793 5.133 4.340 0.000 0.000 0.268 48 L C -0.170 176.768 176.870 0.112 0.000 0.997 48 L CA -0.248 54.405 54.840 -0.312 0.000 0.818 48 L CB 2.228 43.876 42.059 -0.686 0.000 1.310 48 L HN 1.107 nan 8.230 nan 0.000 0.416 49 S N 3.777 119.547 115.700 0.116 0.000 2.638 49 S HA 0.722 5.192 4.470 0.000 0.000 0.274 49 S C -1.097 173.657 174.600 0.255 0.000 1.157 49 S CA -0.939 57.446 58.200 0.309 0.000 0.826 49 S CB 2.675 65.953 63.200 0.131 0.000 1.139 49 S HN 0.744 nan 8.310 nan 0.000 0.474 50 R N 0.403 121.048 120.500 0.243 0.000 2.515 50 R HA 0.692 5.032 4.340 0.000 0.000 0.291 50 R C -1.464 174.886 176.300 0.084 0.000 1.046 50 R CA -0.486 55.719 56.100 0.176 0.000 0.914 50 R CB 1.581 32.050 30.300 0.282 0.000 1.191 50 R HN 1.059 nan 8.270 nan 0.000 0.435 51 A N 2.851 125.714 122.820 0.072 0.000 2.318 51 A HA 0.568 4.888 4.320 0.000 0.000 0.324 51 A C -0.832 176.794 177.584 0.071 0.000 1.170 51 A CA -0.567 51.504 52.037 0.056 0.000 0.810 51 A CB 1.714 20.753 19.000 0.066 0.000 1.198 51 A HN 0.643 nan 8.150 nan 0.000 0.484 52 T N 3.935 118.525 114.554 0.060 0.000 2.788 52 T HA 0.508 4.858 4.350 0.000 0.000 0.296 52 T C -0.365 174.377 174.700 0.070 0.000 1.009 52 T CA -0.142 62.000 62.100 0.070 0.000 0.949 52 T CB 0.204 69.108 68.868 0.059 0.000 0.946 52 T HN 0.464 nan 8.240 nan 0.000 0.453 53 L N 3.306 124.586 121.223 0.094 0.000 2.272 53 L HA 0.467 4.807 4.340 0.000 0.000 0.289 53 L C 0.678 177.603 176.870 0.092 0.000 1.032 53 L CA -1.203 53.700 54.840 0.105 0.000 0.810 53 L CB 0.786 42.937 42.059 0.153 0.000 1.205 53 L HN 0.380 nan 8.230 nan 0.000 0.422 54 Q N 2.670 122.514 119.800 0.074 0.000 2.697 54 Q HA 0.153 4.493 4.340 0.000 0.000 0.196 54 Q C 0.129 176.169 176.000 0.066 0.000 1.121 54 Q CA -0.310 55.529 55.803 0.061 0.000 1.151 54 Q CB 0.571 29.337 28.738 0.046 0.000 1.250 54 Q HN 0.593 nan 8.270 nan 0.000 0.658 55 R N 0.032 120.562 120.500 0.050 0.000 2.623 55 R HA 0.035 4.375 4.340 0.000 0.000 0.271 55 R C -0.497 175.842 176.300 0.065 0.000 1.043 55 R CA 0.400 56.526 56.100 0.042 0.000 1.083 55 R CB -0.354 29.963 30.300 0.028 0.000 0.974 55 R HN 0.640 nan 8.270 nan 0.000 0.436 56 N N -0.194 118.549 118.700 0.071 0.000 2.738 56 N HA -0.247 4.494 4.740 0.000 0.000 0.249 56 N C -1.246 174.398 175.510 0.223 0.000 1.047 56 N CA 0.532 53.677 53.050 0.159 0.000 0.707 56 N CB -0.698 37.864 38.487 0.126 0.000 0.937 56 N HN 0.832 nan 8.380 nan 0.000 0.545 57 A N 0.408 123.373 122.820 0.242 0.000 2.374 57 A HA 0.780 5.100 4.320 0.000 0.000 0.317 57 A C -0.501 177.287 177.584 0.340 0.000 1.094 57 A CA -0.577 51.596 52.037 0.226 0.000 0.765 57 A CB 1.459 20.549 19.000 0.150 0.000 1.268 57 A HN 0.231 nan 8.150 nan 0.000 0.438 58 L N 2.129 123.494 121.223 0.237 0.000 2.319 58 L HA 0.523 4.863 4.340 0.000 0.000 0.281 58 L C -0.137 176.857 176.870 0.207 0.000 1.005 58 L CA -0.840 54.142 54.840 0.235 0.000 0.828 58 L CB 1.291 43.389 42.059 0.066 0.000 1.227 58 L HN 0.912 nan 8.230 nan 0.000 0.415 59 R N 5.143 125.806 120.500 0.272 0.000 2.387 59 R HA 0.170 4.510 4.340 0.000 0.000 0.321 59 R C -0.137 176.361 176.300 0.330 0.000 1.174 59 R CA -0.023 56.245 56.100 0.280 0.000 1.002 59 R CB -0.030 30.446 30.300 0.293 0.000 1.028 59 R HN 0.530 nan 8.270 nan 0.000 0.482 60 R N 4.949 125.630 120.500 0.303 0.000 2.694 60 R HA 0.110 4.450 4.340 0.000 0.000 0.268 60 R C -2.006 174.550 176.300 0.427 0.000 1.061 60 R CA -1.490 54.788 56.100 0.297 0.000 1.133 60 R CB 0.046 30.501 30.300 0.259 0.000 1.020 60 R HN 0.480 nan 8.270 nan 0.000 0.475 61 P HA -0.091 nan 4.420 nan 0.000 0.262 61 P C -1.365 176.149 177.300 0.358 0.000 1.182 61 P CA 0.786 64.090 63.100 0.339 0.000 0.761 61 P CB 0.168 32.019 31.700 0.252 0.000 0.795 62 Y N 2.377 122.767 120.300 0.150 0.000 2.609 62 Y HA 0.722 5.272 4.550 0.000 0.000 0.336 62 Y C -1.591 174.367 175.900 0.096 0.000 1.129 62 Y CA -1.620 56.415 58.100 -0.109 0.000 1.040 62 Y CB 1.044 39.103 38.460 -0.668 0.000 1.310 62 Y HN 0.491 nan 8.280 nan 0.000 0.460 63 Y N -0.281 120.053 120.300 0.056 0.000 2.609 63 Y HA 0.864 5.414 4.550 0.000 0.000 0.342 63 Y C -1.051 174.997 175.900 0.248 0.000 1.058 63 Y CA -1.215 56.883 58.100 -0.002 0.000 1.055 63 Y CB 1.879 40.300 38.460 -0.066 0.000 1.292 63 Y HN 0.836 nan 8.280 nan 0.000 0.476 64 S N 0.424 116.320 115.700 0.326 0.000 2.570 64 S HA 0.298 4.768 4.470 0.000 0.000 0.286 64 S C -0.246 174.501 174.600 0.245 0.000 1.099 64 S CA -0.782 57.610 58.200 0.320 0.000 0.913 64 S CB 0.863 64.220 63.200 0.262 0.000 1.085 64 S HN 0.912 nan 8.310 nan 0.000 0.480 65 N N 1.914 120.765 118.700 0.251 0.000 2.421 65 N HA 0.260 5.000 4.740 0.000 0.000 0.201 65 N C -0.143 175.420 175.510 0.089 0.000 1.198 65 N CA 0.022 53.166 53.050 0.157 0.000 0.838 65 N CB 0.064 38.670 38.487 0.199 0.000 1.011 65 N HN 0.596 nan 8.380 nan 0.000 0.463 66 A N 0.422 123.286 122.820 0.074 0.000 2.606 66 A HA 0.605 4.925 4.320 0.000 0.000 0.293 66 A C -3.006 174.592 177.584 0.025 0.000 1.082 66 A CA -1.361 50.697 52.037 0.034 0.000 0.685 66 A CB 1.480 20.480 19.000 0.001 0.000 1.284 66 A HN 0.020 nan 8.150 nan 0.000 0.408 67 P HA 0.252 nan 4.420 nan 0.000 0.268 67 P C -1.057 176.225 177.300 -0.029 0.000 1.205 67 P CA 0.384 63.485 63.100 0.002 0.000 0.771 67 P CB 0.557 32.272 31.700 0.024 0.000 0.858 68 Q N 0.712 120.474 119.800 -0.063 0.000 2.342 68 Q HA 0.431 4.771 4.340 0.000 0.000 0.267 68 Q C -0.506 175.430 176.000 -0.107 0.000 1.038 68 Q CA -0.622 55.123 55.803 -0.097 0.000 0.832 68 Q CB 2.497 31.159 28.738 -0.126 0.000 1.323 68 Q HN 0.424 nan 8.270 nan 0.000 0.448 69 E N 2.831 122.983 120.200 -0.080 0.000 2.158 69 E HA 0.447 4.797 4.350 0.000 0.000 0.271 69 E C -1.249 175.355 176.600 0.007 0.000 0.911 69 E CA -0.450 55.950 56.400 -0.002 0.000 0.767 69 E CB 1.004 30.784 29.700 0.133 0.000 1.120 69 E HN 0.516 nan 8.360 nan 0.000 0.405 70 I N 5.008 125.579 120.570 0.002 0.000 2.418 70 I HA 0.282 4.452 4.170 0.000 0.000 0.287 70 I C -0.900 175.299 176.117 0.137 0.000 1.008 70 I CA -0.877 60.421 61.300 -0.003 0.000 1.104 70 I CB 1.099 38.969 38.000 -0.216 0.000 1.264 70 I HN 0.508 nan 8.210 nan 0.000 0.438 71 F N 7.527 127.548 119.950 0.119 0.000 2.415 71 F HA 0.474 5.001 4.527 0.000 0.000 0.348 71 F C 0.016 175.843 175.800 0.044 0.000 1.119 71 F CA -0.799 57.258 58.000 0.095 0.000 1.069 71 F CB 0.957 40.050 39.000 0.156 0.000 1.124 71 F HN 0.194 nan 8.300 nan 0.000 0.472 72 I N 7.040 127.179 120.570 -0.718 0.000 2.260 72 I HA 0.031 4.201 4.170 0.000 0.000 0.297 72 I C 1.293 177.016 176.117 -0.658 0.000 1.143 72 I CA 0.377 61.374 61.300 -0.504 0.000 1.271 72 I CB 0.322 38.148 38.000 -0.290 0.000 1.461 72 I HN 0.809 nan 8.210 nan 0.000 0.530 73 Q N 4.869 124.538 119.800 -0.220 0.000 2.291 73 Q HA -0.095 4.245 4.340 0.000 0.000 0.206 73 Q C 0.422 176.458 176.000 0.060 0.000 0.976 73 Q CA 1.305 57.166 55.803 0.096 0.000 0.875 73 Q CB 0.599 29.550 28.738 0.354 0.000 0.927 73 Q HN 0.733 nan 8.270 nan 0.000 0.450 74 Q N -1.937 117.880 119.800 0.028 0.000 2.438 74 Q HA 0.460 4.800 4.340 0.000 0.000 0.272 74 Q C -1.188 174.861 176.000 0.083 0.000 0.994 74 Q CA 0.090 55.927 55.803 0.057 0.000 0.887 74 Q CB 1.752 30.543 28.738 0.088 0.000 1.432 74 Q HN 0.340 nan 8.270 nan 0.000 0.392 75 G N 2.015 110.857 108.800 0.070 0.000 2.631 75 G HA2 -0.123 3.837 3.960 0.000 0.000 0.504 75 G HA3 -0.123 3.837 3.960 0.000 0.000 0.504 75 G C -1.467 173.476 174.900 0.073 0.000 1.306 75 G CA -0.359 44.792 45.100 0.085 0.000 0.897 75 G HN 0.735 nan 8.290 nan 0.000 0.520 76 N N -1.099 117.558 118.700 -0.071 0.000 2.591 76 N HA 0.833 5.573 4.740 0.000 0.000 0.263 76 N C 0.281 175.291 175.510 -0.834 0.000 1.308 76 N CA 0.347 53.114 53.050 -0.472 0.000 0.837 76 N CB 2.009 40.297 38.487 -0.332 0.000 1.548 76 N HN 1.850 nan 8.380 nan 0.000 0.493 77 G N -0.595 107.318 108.800 -1.479 0.000 2.360 77 G HA2 0.263 4.223 3.960 0.000 0.000 0.276 77 G HA3 0.263 4.223 3.960 0.000 0.000 0.276 77 G C -2.254 172.068 174.900 -0.964 0.000 1.256 77 G CA -0.597 43.883 45.100 -1.035 0.000 0.890 77 G HN 0.334 nan 8.290 nan 0.000 0.486 78 Y N -0.469 119.791 120.300 -0.067 0.000 2.562 78 Y HA 0.776 5.326 4.550 0.000 0.000 0.343 78 Y C -0.032 176.071 175.900 0.338 0.000 1.025 78 Y CA -0.640 57.539 58.100 0.131 0.000 1.082 78 Y CB 2.340 40.912 38.460 0.187 0.000 1.264 78 Y HN 0.731 nan 8.280 nan 0.000 0.478 79 F N -0.990 118.995 119.950 0.058 0.000 2.613 79 F HA 0.962 5.489 4.527 0.000 0.000 0.310 79 F C -0.672 174.539 175.800 -0.983 0.000 1.085 79 F CA -1.288 56.379 58.000 -0.554 0.000 0.945 79 F CB 1.459 40.295 39.000 -0.275 0.000 1.298 79 F HN 0.568 nan 8.300 nan 0.000 0.455 80 G N 2.610 110.302 108.800 -1.846 0.000 2.524 80 G HA2 0.676 4.636 3.960 0.000 0.000 0.310 80 G HA3 0.676 4.636 3.960 0.000 0.000 0.310 80 G C -1.733 172.843 174.900 -0.539 0.000 1.279 80 G CA -1.158 43.221 45.100 -1.201 0.000 0.974 80 G HN 0.736 nan 8.290 nan 0.000 0.484 81 M N 0.841 120.405 119.600 -0.061 0.000 2.602 81 M HA 0.456 4.936 4.480 0.000 0.000 0.312 81 M C -0.945 175.345 176.300 -0.017 0.000 1.181 81 M CA -0.981 54.306 55.300 -0.022 0.000 0.910 81 M CB 2.820 35.407 32.600 -0.022 0.000 1.723 81 M HN 0.162 nan 8.290 nan 0.000 0.459 82 V N 2.721 122.554 119.914 -0.135 0.000 2.350 82 V HA 0.425 4.545 4.120 0.000 0.000 0.285 82 V C -1.108 174.835 176.094 -0.251 0.000 1.014 82 V CA -0.458 61.809 62.300 -0.055 0.000 0.831 82 V CB 0.785 32.638 31.823 0.049 0.000 1.000 82 V HN 0.571 nan 8.190 nan 0.000 0.433 83 F N 5.957 125.920 119.950 0.021 0.000 2.404 83 F HA 0.521 5.048 4.527 0.000 0.000 0.354 83 F C -1.921 173.866 175.800 -0.021 0.000 1.122 83 F CA -2.642 55.347 58.000 -0.019 0.000 1.080 83 F CB 1.262 40.238 39.000 -0.040 0.000 1.131 83 F HN 0.314 nan 8.300 nan 0.000 0.471 84 P HA 0.096 nan 4.420 nan 0.000 0.266 84 P C 0.644 177.981 177.300 0.063 0.000 1.195 84 P CA 0.525 63.656 63.100 0.052 0.000 0.768 84 P CB 0.582 32.288 31.700 0.011 0.000 0.838 85 G N 1.335 110.159 108.800 0.040 0.000 2.233 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.270 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.270 85 G C 0.244 175.162 174.900 0.031 0.000 1.011 85 G CA 0.039 45.155 45.100 0.028 0.000 0.762 85 G HN 0.787 nan 8.290 nan 0.000 0.511 86 c N 0.713 119.345 118.600 0.053 0.000 2.358 86 c HA 0.715 5.285 4.570 0.000 0.000 0.342 86 c C -1.556 172.554 174.090 0.032 0.000 1.234 86 c CA -2.107 54.248 56.329 0.042 0.000 1.969 86 c CB 0.598 43.162 42.510 0.090 0.000 2.346 86 c HN 0.384 nan 8.230 nan 0.000 0.525 87 P HA 0.167 nan 4.420 nan 0.000 0.264 87 P C -0.633 176.669 177.300 0.004 0.000 1.183 87 P CA 0.643 63.742 63.100 -0.001 0.000 0.763 87 P CB 0.425 32.116 31.700 -0.015 0.000 0.807 88 E N 0.064 120.259 120.200 -0.008 0.000 2.518 88 E HA 0.599 4.949 4.350 0.000 0.000 0.248 88 E C 0.243 176.798 176.600 -0.075 0.000 1.028 88 E CA -0.829 55.554 56.400 -0.028 0.000 0.922 88 E CB 0.427 30.113 29.700 -0.023 0.000 1.299 88 E HN 0.467 nan 8.360 nan 0.000 0.457 107 R N 3.645 124.184 120.500 0.064 0.000 2.407 107 R HA 0.696 5.036 4.340 0.000 0.000 0.303 107 R C -0.654 175.702 176.300 0.094 0.000 0.981 107 R CA -0.175 55.931 56.100 0.010 0.000 0.905 107 R CB 0.819 31.121 30.300 0.004 0.000 1.099 107 R HN 0.697 nan 8.270 nan 0.000 0.459 108 H N -0.181 118.910 119.070 0.034 0.000 2.917 108 H HA 0.328 4.884 4.556 0.000 0.000 0.299 108 H C -1.389 173.983 175.328 0.075 0.000 1.418 108 H CA -0.892 55.190 56.048 0.057 0.000 1.138 108 H CB 1.107 30.903 29.762 0.057 0.000 1.830 108 H HN 0.613 nan 8.280 nan 0.000 0.514 109 Q N 0.231 120.200 119.800 0.282 0.000 2.547 109 Q HA 0.217 4.557 4.340 0.000 0.000 0.181 109 Q C -0.277 175.879 176.000 0.260 0.000 1.005 109 Q CA -1.133 54.792 55.803 0.203 0.000 1.005 109 Q CB 1.231 30.093 28.738 0.205 0.000 1.574 109 Q HN 0.627 nan 8.270 nan 0.000 0.499 110 K N 0.682 121.193 120.400 0.185 0.000 2.402 110 K HA 0.091 4.411 4.320 0.000 0.000 0.279 110 K C -0.605 176.033 176.600 0.063 0.000 1.082 110 K CA -0.083 56.276 56.287 0.121 0.000 1.080 110 K CB 0.029 32.595 32.500 0.109 0.000 0.899 110 K HN 0.214 nan 8.250 nan 0.000 0.469 111 V N 3.554 123.508 119.914 0.067 0.000 2.398 111 V HA 0.322 4.442 4.120 0.000 0.000 0.286 111 V C -1.089 174.921 176.094 -0.139 0.000 1.026 111 V CA -0.588 61.688 62.300 -0.040 0.000 0.868 111 V CB 1.049 32.942 31.823 0.117 0.000 0.982 111 V HN 0.973 nan 8.190 nan 0.000 0.443 112 N N 3.992 122.418 118.700 -0.457 0.000 2.328 112 N HA 0.682 5.422 4.740 0.000 0.000 0.299 112 N C -1.302 174.030 175.510 -0.297 0.000 1.179 112 N CA -0.948 51.822 53.050 -0.468 0.000 0.793 112 N CB 1.761 39.724 38.487 -0.874 0.000 1.366 112 N HN 0.690 nan 8.380 nan 0.000 0.493 113 R N 0.905 121.295 120.500 -0.183 0.000 2.349 113 R HA 0.422 4.762 4.340 0.000 0.000 0.299 113 R C -0.878 175.429 176.300 0.011 0.000 1.027 113 R CA -0.523 55.398 56.100 -0.298 0.000 0.958 113 R CB 0.304 30.394 30.300 -0.350 0.000 1.047 113 R HN 0.455 nan 8.270 nan 0.000 0.468 114 F N -0.285 119.692 119.950 0.044 0.000 2.523 114 F HA 0.751 5.278 4.527 0.000 0.000 0.329 114 F C -0.245 175.537 175.800 -0.030 0.000 1.061 114 F CA -1.375 56.690 58.000 0.109 0.000 0.967 114 F CB 1.347 40.458 39.000 0.184 0.000 1.218 114 F HN 0.416 nan 8.300 nan 0.000 0.480 115 R N 0.286 120.885 120.500 0.165 0.000 2.799 115 R HA 0.402 4.742 4.340 0.000 0.000 0.270 115 R C -1.294 175.037 176.300 0.051 0.000 1.010 115 R CA -1.128 54.985 56.100 0.021 0.000 0.916 115 R CB 1.362 31.629 30.300 -0.056 0.000 1.228 115 R HN 0.791 nan 8.270 nan 0.000 0.469 116 E N 0.134 120.328 120.200 -0.009 0.000 2.708 116 E HA 0.016 4.366 4.350 0.000 0.000 0.260 116 E C 0.663 177.171 176.600 -0.154 0.000 0.937 116 E CA 2.074 58.428 56.400 -0.076 0.000 0.953 116 E CB 0.153 29.824 29.700 -0.047 0.000 0.915 116 E HN 0.827 nan 8.360 nan 0.000 0.487 117 G N 3.647 112.235 108.800 -0.354 0.000 2.176 117 G HA2 -0.240 3.720 3.960 0.000 0.000 0.253 117 G HA3 -0.240 3.720 3.960 0.000 0.000 0.253 117 G C -0.172 174.579 174.900 -0.247 0.000 0.979 117 G CA 0.105 45.004 45.100 -0.335 0.000 0.641 117 G HN 0.625 nan 8.290 nan 0.000 0.530 118 D N 0.646 120.897 120.400 -0.247 0.000 2.382 118 D HA 0.440 5.080 4.640 0.000 0.000 0.245 118 D C 0.803 177.058 176.300 -0.075 0.000 1.120 118 D CA 0.035 53.979 54.000 -0.093 0.000 0.890 118 D CB 0.681 41.475 40.800 -0.009 0.000 1.201 118 D HN 0.129 nan 8.370 nan 0.000 0.433 119 I N 3.341 123.947 120.570 0.060 0.000 2.336 119 I HA 0.295 4.465 4.170 0.000 0.000 0.292 119 I C 0.187 176.299 176.117 -0.008 0.000 0.991 119 I CA -0.445 60.913 61.300 0.098 0.000 1.227 119 I CB 1.002 39.085 38.000 0.138 0.000 1.366 119 I HN 0.177 nan 8.210 nan 0.000 0.466 120 I N 5.332 125.847 120.570 -0.092 0.000 2.378 120 I HA 0.449 4.619 4.170 0.000 0.000 0.291 120 I C 0.272 176.276 176.117 -0.188 0.000 0.992 120 I CA -0.675 60.493 61.300 -0.219 0.000 1.154 120 I CB 1.963 39.666 38.000 -0.496 0.000 1.315 120 I HN 0.567 nan 8.210 nan 0.000 0.448 121 A N 6.732 129.477 122.820 -0.124 0.000 2.260 121 A HA 0.674 4.994 4.320 0.000 0.000 0.308 121 A C -0.511 176.998 177.584 -0.126 0.000 1.254 121 A CA -0.420 51.566 52.037 -0.086 0.000 0.874 121 A CB 0.672 19.670 19.000 -0.004 0.000 1.153 121 A HN 0.477 nan 8.150 nan 0.000 0.527 122 V N 5.844 125.643 119.914 -0.193 0.000 2.326 122 V HA 0.302 4.422 4.120 0.000 0.000 0.281 122 V C -2.349 173.683 176.094 -0.102 0.000 1.015 122 V CA -1.603 60.565 62.300 -0.219 0.000 0.823 122 V CB 1.183 32.734 31.823 -0.453 0.000 1.009 122 V HN 0.755 nan 8.190 nan 0.000 0.436 123 P HA 0.151 nan 4.420 nan 0.000 0.272 123 P C 0.258 177.554 177.300 -0.006 0.000 1.230 123 P CA -0.106 63.009 63.100 0.024 0.000 0.788 123 P CB 0.240 31.992 31.700 0.088 0.000 0.949 124 T N 1.804 116.377 114.554 0.032 0.000 2.849 124 T HA 0.212 4.562 4.350 0.000 0.000 0.289 124 T C 1.483 176.183 174.700 -0.001 0.000 1.010 124 T CA 1.690 63.808 62.100 0.029 0.000 1.161 124 T CB -0.836 68.063 68.868 0.051 0.000 0.989 124 T HN 0.855 nan 8.240 nan 0.000 0.523 125 G N 2.912 111.719 108.800 0.012 0.000 2.189 125 G HA2 -0.230 3.730 3.960 0.000 0.000 0.267 125 G HA3 -0.230 3.730 3.960 0.000 0.000 0.267 125 G C 0.259 175.072 174.900 -0.145 0.000 0.975 125 G CA -0.377 44.700 45.100 -0.039 0.000 0.644 125 G HN 0.667 nan 8.290 nan 0.000 0.537 126 I N 1.663 122.147 120.570 -0.142 0.000 2.471 126 I HA 0.239 4.409 4.170 0.000 0.000 0.286 126 I C 1.342 177.364 176.117 -0.158 0.000 1.079 126 I CA -0.806 60.336 61.300 -0.262 0.000 1.398 126 I CB 0.947 38.681 38.000 -0.444 0.000 1.403 126 I HN -0.086 nan 8.210 nan 0.000 0.530 127 V N 8.031 127.868 119.914 -0.129 0.000 2.655 127 V HA 0.047 4.167 4.120 0.000 0.000 0.300 127 V C -0.120 175.993 176.094 0.032 0.000 1.044 127 V CA 0.194 62.504 62.300 0.016 0.000 1.095 127 V CB 0.576 32.451 31.823 0.087 0.000 0.952 127 V HN 0.530 nan 8.190 nan 0.000 0.485 128 F N 6.127 125.946 119.950 -0.218 0.000 2.578 128 F HA 0.811 5.338 4.527 0.000 0.000 0.311 128 F C -1.183 174.615 175.800 -0.003 0.000 1.094 128 F CA -1.052 56.806 58.000 -0.237 0.000 0.923 128 F CB 1.731 40.474 39.000 -0.428 0.000 1.230 128 F HN 0.643 nan 8.300 nan 0.000 0.450 129 W N 6.122 126.979 121.300 -0.740 0.000 3.217 129 W HA 0.683 5.343 4.660 0.000 0.000 0.323 129 W C -2.352 173.850 176.519 -0.528 0.000 1.216 129 W CA -1.298 55.775 57.345 -0.454 0.000 1.194 129 W CB 1.284 30.674 29.460 -0.116 0.000 1.397 129 W HN 0.513 nan 8.180 nan 0.000 0.537 130 M N 2.990 122.633 119.600 0.070 0.000 2.535 130 M HA 0.387 4.867 4.480 0.000 0.000 0.314 130 M C -1.856 174.787 176.300 0.573 0.000 1.153 130 M CA -0.912 54.531 55.300 0.238 0.000 0.924 130 M CB 3.157 35.841 32.600 0.139 0.000 1.710 130 M HN 0.408 nan 8.290 nan 0.000 0.451 131 Y N 2.591 123.190 120.300 0.498 0.000 2.327 131 Y HA 0.395 4.945 4.550 0.000 0.000 0.325 131 Y C -1.099 175.015 175.900 0.356 0.000 0.999 131 Y CA -1.590 56.756 58.100 0.411 0.000 1.195 131 Y CB 0.912 39.637 38.460 0.442 0.000 1.132 131 Y HN 0.646 nan 8.280 nan 0.000 0.455 132 N N 5.054 123.828 118.700 0.123 0.000 2.482 132 N HA 0.072 4.812 4.740 0.000 0.000 0.242 132 N C 0.257 175.520 175.510 -0.411 0.000 1.100 132 N CA -0.015 52.986 53.050 -0.082 0.000 0.946 132 N CB 0.415 38.951 38.487 0.082 0.000 1.227 132 N HN 0.762 nan 8.380 nan 0.000 0.508 133 D N 1.472 121.494 120.400 -0.631 0.000 2.340 133 D HA -0.024 4.616 4.640 0.000 0.000 0.220 133 D C -0.004 176.177 176.300 -0.197 0.000 1.039 133 D CA 0.446 54.115 54.000 -0.552 0.000 0.866 133 D CB 0.434 40.965 40.800 -0.449 0.000 0.913 133 D HN 0.512 nan 8.370 nan 0.000 0.523 134 Q N -0.264 119.445 119.800 -0.152 0.000 2.699 134 Q HA 0.248 4.588 4.340 0.000 0.000 0.240 134 Q C -0.069 175.907 176.000 -0.039 0.000 1.033 134 Q CA -0.803 54.950 55.803 -0.084 0.000 0.938 134 Q CB 1.038 29.719 28.738 -0.096 0.000 1.312 134 Q HN -0.131 nan 8.270 nan 0.000 0.507 135 D N -0.063 120.323 120.400 -0.023 0.000 2.389 135 D HA 0.076 4.716 4.640 0.000 0.000 0.206 135 D C -0.314 175.989 176.300 0.005 0.000 1.055 135 D CA 0.542 54.539 54.000 -0.004 0.000 0.856 135 D CB 0.602 41.401 40.800 -0.002 0.000 0.957 135 D HN 0.291 nan 8.370 nan 0.000 0.509 136 T N 2.381 116.936 114.554 0.002 0.000 2.845 136 T HA 0.380 4.730 4.350 0.000 0.000 0.288 136 T C -2.496 172.223 174.700 0.032 0.000 0.980 136 T CA -1.432 60.677 62.100 0.016 0.000 1.071 136 T CB 2.041 70.916 68.868 0.012 0.000 0.941 136 T HN -0.150 nan 8.240 nan 0.000 0.487 137 P HA 0.225 nan 4.420 nan 0.000 0.271 137 P C -0.798 176.554 177.300 0.086 0.000 1.218 137 P CA -0.455 62.683 63.100 0.064 0.000 0.780 137 P CB 0.454 32.191 31.700 0.061 0.000 0.901 138 V N 4.817 124.800 119.914 0.115 0.000 2.432 138 V HA 0.260 4.380 4.120 0.000 0.000 0.275 138 V C 0.446 176.610 176.094 0.117 0.000 1.043 138 V CA -0.132 62.258 62.300 0.151 0.000 0.925 138 V CB 0.485 32.450 31.823 0.236 0.000 0.985 138 V HN 0.358 nan 8.190 nan 0.000 0.466 139 I N 4.770 125.405 120.570 0.107 0.000 2.382 139 I HA 0.642 4.812 4.170 0.000 0.000 0.285 139 I C 0.244 176.408 176.117 0.078 0.000 1.007 139 I CA -0.355 61.010 61.300 0.108 0.000 1.142 139 I CB 1.494 39.580 38.000 0.144 0.000 1.289 139 I HN 0.634 nan 8.210 nan 0.000 0.453 140 A N 6.183 129.035 122.820 0.054 0.000 2.303 140 A HA 0.693 5.013 4.320 0.000 0.000 0.320 140 A C -0.765 176.853 177.584 0.056 0.000 1.192 140 A CA -0.603 51.442 52.037 0.012 0.000 0.821 140 A CB 1.653 20.622 19.000 -0.051 0.000 1.188 140 A HN 0.534 nan 8.150 nan 0.000 0.492 141 V N 3.509 123.474 119.914 0.085 0.000 2.384 141 V HA 0.715 4.835 4.120 0.000 0.000 0.287 141 V C -0.347 175.731 176.094 -0.028 0.000 1.020 141 V CA -0.124 62.180 62.300 0.007 0.000 0.850 141 V CB 1.383 33.092 31.823 -0.190 0.000 0.987 141 V HN 1.009 nan 8.190 nan 0.000 0.436 142 S N 7.141 122.757 115.700 -0.140 0.000 2.472 142 S HA 0.685 5.155 4.470 0.000 0.000 0.303 142 S C -0.610 173.736 174.600 -0.423 0.000 1.099 142 S CA -0.653 57.416 58.200 -0.218 0.000 1.077 142 S CB 1.830 64.975 63.200 -0.091 0.000 1.031 142 S HN 0.997 nan 8.310 nan 0.000 0.487 143 L N 2.686 123.553 121.223 -0.594 0.000 2.264 143 L HA 0.489 4.829 4.340 0.000 0.000 0.289 143 L C -0.640 176.079 176.870 -0.253 0.000 1.044 143 L CA -0.040 54.472 54.840 -0.548 0.000 0.807 143 L CB 1.051 42.663 42.059 -0.744 0.000 1.192 143 L HN 0.697 nan 8.230 nan 0.000 0.425 144 T N 2.933 117.376 114.554 -0.185 0.000 2.733 144 T HA 0.118 4.468 4.350 0.000 0.000 0.294 144 T C -0.381 174.245 174.700 -0.123 0.000 0.956 144 T CA -0.157 61.868 62.100 -0.124 0.000 0.987 144 T CB 0.726 69.518 68.868 -0.126 0.000 0.920 144 T HN 0.504 nan 8.240 nan 0.000 0.470 145 D N 3.699 124.052 120.400 -0.078 0.000 2.558 145 D HA 0.209 4.849 4.640 0.000 0.000 0.221 145 D C 1.270 177.542 176.300 -0.047 0.000 1.143 145 D CA -0.435 53.533 54.000 -0.053 0.000 1.010 145 D CB -0.301 40.485 40.800 -0.023 0.000 1.068 145 D HN 0.493 nan 8.370 nan 0.000 0.511 146 I N 1.787 122.314 120.570 -0.072 0.000 2.315 146 I HA -0.316 3.854 4.170 0.000 0.000 0.251 146 I C 2.407 178.504 176.117 -0.034 0.000 1.125 146 I CA 1.093 62.354 61.300 -0.066 0.000 1.392 146 I CB -0.128 37.814 38.000 -0.095 0.000 1.065 146 I HN 0.382 nan 8.210 nan 0.000 0.424 147 R N 0.755 121.239 120.500 -0.026 0.000 2.236 147 R HA 0.041 4.381 4.340 0.000 0.000 0.208 147 R C 1.331 177.628 176.300 -0.005 0.000 1.036 147 R CA 0.387 56.479 56.100 -0.014 0.000 1.001 147 R CB -0.480 29.813 30.300 -0.012 0.000 0.896 147 R HN 0.171 nan 8.270 nan 0.000 0.464 148 S N 1.193 116.892 115.700 -0.001 0.000 2.561 148 S HA -0.080 4.390 4.470 0.000 0.000 0.294 148 S C 1.173 175.780 174.600 0.012 0.000 1.294 148 S CA 0.135 58.341 58.200 0.010 0.000 1.055 148 S CB 0.793 64.004 63.200 0.019 0.000 0.819 148 S HN 0.543 nan 8.310 nan 0.000 0.503 149 S N 3.891 119.599 115.700 0.012 0.000 2.507 149 S HA -0.062 4.408 4.470 0.000 0.000 0.235 149 S C 1.297 175.909 174.600 0.020 0.000 0.988 149 S CA 0.620 58.827 58.200 0.011 0.000 0.944 149 S CB -0.407 62.794 63.200 0.003 0.000 0.762 149 S HN 0.794 nan 8.310 nan 0.000 0.526 150 N N 2.419 121.138 118.700 0.032 0.000 2.457 150 N HA 0.025 4.765 4.740 0.000 0.000 0.180 150 N C 0.163 175.695 175.510 0.038 0.000 1.050 150 N CA 0.428 53.505 53.050 0.044 0.000 0.906 150 N CB -0.567 37.961 38.487 0.068 0.000 0.968 150 N HN 0.524 nan 8.380 nan 0.000 0.445 151 N N 1.819 120.537 118.700 0.030 0.000 2.415 151 N HA 0.037 4.777 4.740 0.000 0.000 0.246 151 N C 0.312 175.839 175.510 0.028 0.000 1.078 151 N CA 0.129 53.197 53.050 0.030 0.000 0.942 151 N CB 0.448 38.947 38.487 0.019 0.000 1.140 151 N HN 0.013 nan 8.380 nan 0.000 0.501 152 Q N 2.729 122.549 119.800 0.033 0.000 2.319 152 Q HA 0.165 4.505 4.340 0.000 0.000 0.202 152 Q C 0.426 176.447 176.000 0.035 0.000 0.896 152 Q CA 0.116 55.937 55.803 0.030 0.000 0.942 152 Q CB 0.627 29.382 28.738 0.028 0.000 1.083 152 Q HN 0.626 nan 8.270 nan 0.000 0.510 153 L N 0.207 121.457 121.223 0.044 0.000 2.721 153 L HA 0.149 4.489 4.340 0.000 0.000 0.154 153 L C 0.687 177.576 176.870 0.032 0.000 1.831 153 L CA -0.505 54.364 54.840 0.049 0.000 2.816 153 L CB -0.111 41.994 42.059 0.077 0.000 3.008 153 L HN 0.076 nan 8.230 nan 0.000 0.696 154 D N -2.088 118.329 120.400 0.028 0.000 2.560 154 D HA 0.094 4.734 4.640 0.000 0.000 0.277 154 D C 0.347 176.645 176.300 -0.003 0.000 1.194 154 D CA -0.498 53.511 54.000 0.014 0.000 1.092 154 D CB 0.248 41.058 40.800 0.016 0.000 1.169 154 D HN 0.291 nan 8.370 nan 0.000 0.607 155 Q N -1.314 118.480 119.800 -0.011 0.000 2.482 155 Q HA 0.115 4.455 4.340 0.000 0.000 0.209 155 Q C 0.003 175.965 176.000 -0.063 0.000 0.961 155 Q CA 0.294 56.078 55.803 -0.031 0.000 0.945 155 Q CB 0.056 28.781 28.738 -0.022 0.000 1.012 155 Q HN 0.304 nan 8.270 nan 0.000 0.515 156 M N 2.726 122.294 119.600 -0.053 0.000 2.120 156 M HA 0.246 4.726 4.480 0.000 0.000 0.354 156 M C -2.290 173.919 176.300 -0.152 0.000 1.287 156 M CA -2.472 52.777 55.300 -0.085 0.000 1.103 156 M CB 0.622 33.212 32.600 -0.018 0.000 1.623 156 M HN -0.123 nan 8.290 nan 0.000 0.471 157 P HA 0.161 nan 4.420 nan 0.000 0.265 157 P C -0.825 176.309 177.300 -0.276 0.000 1.193 157 P CA 0.210 63.006 63.100 -0.507 0.000 0.765 157 P CB 0.713 31.617 31.700 -1.326 0.000 0.823 158 R N 2.419 122.874 120.500 -0.075 0.000 2.686 158 R HA 0.549 4.889 4.340 0.000 0.000 0.283 158 R C 0.024 176.384 176.300 0.100 0.000 0.978 158 R CA -0.813 55.292 56.100 0.008 0.000 0.897 158 R CB 2.611 32.886 30.300 -0.043 0.000 1.192 158 R HN 0.458 nan 8.270 nan 0.000 0.457 159 R N 1.983 122.484 120.500 0.002 0.000 2.561 159 R HA 0.402 4.742 4.340 0.000 0.000 0.297 159 R C -1.304 174.817 176.300 -0.297 0.000 0.969 159 R CA -0.626 55.467 56.100 -0.012 0.000 0.879 159 R CB 1.506 31.804 30.300 -0.003 0.000 1.178 159 R HN 0.318 nan 8.270 nan 0.000 0.445 160 F N 2.652 122.359 119.950 -0.405 0.000 2.411 160 F HA 0.379 4.906 4.527 0.000 0.000 0.352 160 F C -0.351 175.151 175.800 -0.496 0.000 1.123 160 F CA -0.717 56.967 58.000 -0.528 0.000 1.044 160 F CB 0.871 39.206 39.000 -1.109 0.000 1.135 160 F HN 0.336 nan 8.300 nan 0.000 0.461 161 Y N 3.380 123.673 120.300 -0.011 0.000 2.341 161 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 161 Y C 1.099 177.067 175.900 0.114 0.000 1.014 161 Y CA -0.680 57.472 58.100 0.087 0.000 1.111 161 Y CB 1.458 39.921 38.460 0.006 0.000 1.194 161 Y HN 0.519 nan 8.280 nan 0.000 0.462 162 L N 1.995 123.418 121.223 0.334 0.000 2.093 162 L HA -0.016 4.324 4.340 0.000 0.000 0.208 162 L C 1.076 178.178 176.870 0.387 0.000 1.085 162 L CA 1.068 56.111 54.840 0.338 0.000 0.755 162 L CB -0.316 41.971 42.059 0.379 0.000 0.904 162 L HN 0.676 nan 8.230 nan 0.000 0.435 163 A N -1.276 121.741 122.820 0.328 0.000 2.437 163 A HA 0.721 5.041 4.320 0.000 0.000 0.288 163 A C 0.148 177.838 177.584 0.177 0.000 1.201 163 A CA 0.099 52.282 52.037 0.243 0.000 0.795 163 A CB 1.028 20.140 19.000 0.187 0.000 1.359 163 A HN 0.294 nan 8.150 nan 0.000 0.435 164 G N -0.316 108.562 108.800 0.129 0.000 2.728 164 G HA2 0.100 4.060 3.960 0.000 0.000 0.294 164 G HA3 0.100 4.060 3.960 0.000 0.000 0.294 164 G C -0.523 174.402 174.900 0.042 0.000 1.342 164 G CA 0.181 45.360 45.100 0.132 0.000 0.866 164 G HN 1.861 nan 8.290 nan 0.000 0.534 165 N N 0.138 118.875 118.700 0.061 0.000 2.703 165 N HA 0.481 5.221 4.740 0.000 0.000 0.283 165 N C -0.539 174.968 175.510 -0.004 0.000 1.851 165 N CA 0.135 53.176 53.050 -0.015 0.000 0.826 165 N CB -0.043 38.447 38.487 0.004 0.000 1.239 165 N HN 1.090 nan 8.380 nan 0.000 0.495 166 H N -2.147 116.851 119.070 -0.121 0.000 2.961 166 H HA 0.526 5.082 4.556 0.000 0.000 0.371 166 H C -0.980 174.235 175.328 -0.190 0.000 1.190 166 H CA -0.973 54.977 56.048 -0.163 0.000 1.138 166 H CB 0.783 30.416 29.762 -0.215 0.000 1.816 166 H HN -0.011 nan 8.280 nan 0.000 0.551 167 E N 1.766 121.916 120.200 -0.083 0.000 2.360 167 E HA 0.003 4.353 4.350 0.000 0.000 0.269 167 E C -0.035 176.515 176.600 -0.083 0.000 1.022 167 E CA -0.753 55.578 56.400 -0.115 0.000 0.887 167 E CB 0.966 30.614 29.700 -0.085 0.000 0.990 167 E HN 0.582 nan 8.360 nan 0.000 0.426 168 Q N 2.905 122.650 119.800 -0.092 0.000 2.421 168 Q HA -0.065 4.275 4.340 0.000 0.000 0.255 168 Q C -0.046 175.932 176.000 -0.036 0.000 1.013 168 Q CA 0.178 55.997 55.803 0.028 0.000 0.895 168 Q CB 0.861 29.712 28.738 0.189 0.000 1.271 168 Q HN 0.484 nan 8.270 nan 0.000 0.460 169 E N 1.984 122.113 120.200 -0.119 0.000 2.209 169 E HA -0.132 4.218 4.350 0.000 0.000 0.196 169 E C 0.679 177.137 176.600 -0.237 0.000 0.993 169 E CA 1.462 57.689 56.400 -0.288 0.000 0.819 169 E CB -0.199 29.175 29.700 -0.542 0.000 0.745 169 E HN 0.573 nan 8.360 nan 0.000 0.477 170 F N -0.121 119.888 119.950 0.098 0.000 2.693 170 F HA 0.211 4.738 4.527 0.000 0.000 0.303 170 F C 1.575 177.459 175.800 0.141 0.000 1.097 170 F CA -0.277 57.867 58.000 0.240 0.000 1.330 170 F CB 0.027 39.115 39.000 0.147 0.000 1.067 170 F HN 0.026 nan 8.300 nan 0.000 0.565 171 L N 0.876 122.166 121.223 0.113 0.000 2.046 171 L HA -0.243 4.097 4.340 0.000 0.000 0.208 171 L C 2.416 179.255 176.870 -0.052 0.000 1.077 171 L CA 2.050 56.899 54.840 0.016 0.000 0.747 171 L CB -0.572 41.458 42.059 -0.048 0.000 0.896 171 L HN 0.363 nan 8.230 nan 0.000 0.432 172 Q N -1.639 118.040 119.800 -0.202 0.000 2.439 172 Q HA -0.228 4.112 4.340 0.000 0.000 0.211 172 Q C 1.416 177.229 176.000 -0.313 0.000 0.978 172 Q CA 1.646 57.259 55.803 -0.316 0.000 0.897 172 Q CB -0.427 28.044 28.738 -0.445 0.000 0.956 172 Q HN 0.528 nan 8.270 nan 0.000 0.483 173 Y N 0.889 121.212 120.300 0.039 0.000 2.517 173 Y HA 0.193 4.743 4.550 0.000 0.000 0.281 173 Y C 0.541 176.470 175.900 0.048 0.000 1.125 173 Y CA -0.181 57.950 58.100 0.053 0.000 1.283 173 Y CB 0.210 38.719 38.460 0.082 0.000 1.042 173 Y HN 0.136 nan 8.280 nan 0.000 0.547 174 Q N 0.679 120.566 119.800 0.144 0.000 2.313 174 Q HA 0.034 4.374 4.340 0.000 0.000 0.266 174 Q C -0.109 175.938 176.000 0.079 0.000 0.989 174 Q CA 0.001 55.867 55.803 0.105 0.000 0.890 174 Q CB 0.777 29.550 28.738 0.058 0.000 1.200 174 Q HN 0.319 nan 8.270 nan 0.000 0.396 187 G N -0.207 108.584 108.800 -0.016 0.000 2.785 187 G HA2 0.094 4.054 3.960 0.000 0.000 0.256 187 G HA3 0.094 4.054 3.960 0.000 0.000 0.256 187 G C 0.104 174.981 174.900 -0.039 0.000 1.248 187 G CA 0.448 45.537 45.100 -0.017 0.000 0.914 187 G HN 0.431 nan 8.290 nan 0.000 0.580 188 N N -0.498 118.166 118.700 -0.059 0.000 2.166 188 N HA -0.003 4.737 4.740 0.000 0.000 0.213 188 N C 0.314 175.760 175.510 -0.107 0.000 1.222 188 N CA -0.200 52.786 53.050 -0.106 0.000 0.900 188 N CB 0.444 38.828 38.487 -0.170 0.000 1.055 188 N HN 0.734 nan 8.380 nan 0.000 0.515 189 N N 1.276 119.953 118.700 -0.038 0.000 2.447 189 N HA 0.146 4.886 4.740 0.000 0.000 0.271 189 N C 1.522 177.064 175.510 0.053 0.000 1.226 189 N CA -0.441 52.628 53.050 0.032 0.000 0.980 189 N CB 1.371 39.930 38.487 0.120 0.000 1.206 189 N HN -0.121 nan 8.380 nan 0.000 0.558 190 I N -2.607 117.993 120.570 0.049 0.000 2.163 190 I HA -0.207 3.963 4.170 0.000 0.000 0.243 190 I C 1.686 177.835 176.117 0.053 0.000 1.085 190 I CA 1.306 62.605 61.300 -0.003 0.000 1.347 190 I CB -0.651 37.337 38.000 -0.021 0.000 1.044 190 I HN 0.227 nan 8.210 nan 0.000 0.408 191 F N 2.428 122.561 119.950 0.306 0.000 2.202 191 F HA -0.206 4.321 4.527 0.000 0.000 0.301 191 F C 2.970 178.932 175.800 0.269 0.000 1.082 191 F CA 1.721 59.958 58.000 0.395 0.000 1.313 191 F CB -1.014 38.150 39.000 0.273 0.000 1.024 191 F HN 0.300 nan 8.300 nan 0.000 0.495 192 S N -0.628 115.239 115.700 0.278 0.000 2.515 192 S HA 0.022 4.492 4.470 0.000 0.000 0.231 192 S C 2.168 176.798 174.600 0.051 0.000 0.987 192 S CA 0.735 59.024 58.200 0.148 0.000 0.936 192 S CB -0.816 62.432 63.200 0.081 0.000 0.766 192 S HN 0.322 nan 8.310 nan 0.000 0.528 193 G N -0.122 108.651 108.800 -0.045 0.000 2.683 193 G HA2 0.268 4.228 3.960 0.000 0.000 0.213 193 G HA3 0.268 4.228 3.960 0.000 0.000 0.213 193 G C 0.077 174.792 174.900 -0.309 0.000 1.142 193 G CA -0.281 44.684 45.100 -0.225 0.000 0.793 193 G HN 0.463 nan 8.290 nan 0.000 0.534 194 F N 0.660 120.651 119.950 0.067 0.000 2.377 194 F HA 0.434 4.961 4.527 0.000 0.000 0.328 194 F C 0.920 176.723 175.800 0.004 0.000 1.094 194 F CA -1.004 57.016 58.000 0.034 0.000 1.093 194 F CB 1.107 40.210 39.000 0.171 0.000 1.214 194 F HN -0.281 nan 8.300 nan 0.000 0.518 195 K N 1.312 121.758 120.400 0.078 0.000 2.436 195 K HA 0.017 4.337 4.320 0.000 0.000 0.275 195 K C 1.222 177.925 176.600 0.172 0.000 0.999 195 K CA 0.018 56.324 56.287 0.032 0.000 0.980 195 K CB 0.650 33.068 32.500 -0.136 0.000 0.919 195 K HN 0.582 nan 8.250 nan 0.000 0.484 196 R N 1.744 122.327 120.500 0.138 0.000 2.159 196 R HA -0.162 4.178 4.340 0.000 0.000 0.237 196 R C 0.985 177.390 176.300 0.176 0.000 1.131 196 R CA 1.786 57.974 56.100 0.147 0.000 0.982 196 R CB 0.146 30.503 30.300 0.095 0.000 0.868 196 R HN 0.623 nan 8.270 nan 0.000 0.453 197 D N -0.944 119.577 120.400 0.202 0.000 2.162 197 D HA -0.112 4.528 4.640 0.000 0.000 0.203 197 D C 1.494 177.964 176.300 0.283 0.000 0.967 197 D CA 0.805 54.932 54.000 0.213 0.000 0.840 197 D CB -0.102 40.816 40.800 0.198 0.000 0.972 197 D HN 0.122 nan 8.370 nan 0.000 0.482 198 F N 1.169 121.166 119.950 0.078 0.000 2.091 198 F HA -0.192 4.335 4.527 0.000 0.000 0.299 198 F C 2.212 178.031 175.800 0.033 0.000 1.103 198 F CA 0.728 58.756 58.000 0.047 0.000 1.228 198 F CB -0.543 38.500 39.000 0.073 0.000 0.984 198 F HN -0.044 nan 8.300 nan 0.000 0.477 199 L N -0.125 121.279 121.223 0.302 0.000 2.027 199 L HA -0.170 4.170 4.340 0.000 0.000 0.206 199 L C 2.280 179.308 176.870 0.264 0.000 1.074 199 L CA 1.509 56.530 54.840 0.302 0.000 0.745 199 L CB -1.604 40.648 42.059 0.321 0.000 0.898 199 L HN 0.181 nan 8.230 nan 0.000 0.433 200 E N -0.282 120.025 120.200 0.178 0.000 2.070 200 E HA -0.249 4.101 4.350 0.000 0.000 0.197 200 E C 1.781 178.436 176.600 0.092 0.000 1.004 200 E CA 1.598 58.073 56.400 0.125 0.000 0.805 200 E CB -0.048 29.707 29.700 0.092 0.000 0.744 200 E HN 0.480 nan 8.360 nan 0.000 0.451 201 D N -0.040 120.391 120.400 0.051 0.000 2.117 201 D HA -0.095 4.545 4.640 0.000 0.000 0.198 201 D C 1.849 178.111 176.300 -0.063 0.000 0.982 201 D CA 1.230 55.220 54.000 -0.017 0.000 0.828 201 D CB -0.312 40.449 40.800 -0.065 0.000 0.967 201 D HN 0.176 nan 8.370 nan 0.000 0.464 202 A N -0.147 122.614 122.820 -0.098 0.000 1.933 202 A HA -0.128 4.192 4.320 0.000 0.000 0.218 202 A C 1.772 179.172 177.584 -0.308 0.000 1.175 202 A CA 1.059 52.947 52.037 -0.248 0.000 0.628 202 A CB -0.641 18.152 19.000 -0.345 0.000 0.814 202 A HN 0.175 nan 8.150 nan 0.000 0.444 203 F N -1.720 118.201 119.950 -0.048 0.000 2.717 203 F HA 0.213 4.740 4.527 0.000 0.000 0.295 203 F C 0.901 176.676 175.800 -0.042 0.000 1.117 203 F CA 0.251 58.220 58.000 -0.051 0.000 1.361 203 F CB 0.040 38.994 39.000 -0.077 0.000 1.112 203 F HN 0.291 nan 8.300 nan 0.000 0.594 204 N N 0.830 119.601 118.700 0.118 0.000 2.727 204 N HA -0.166 4.574 4.740 0.000 0.000 0.251 204 N C -0.964 174.589 175.510 0.072 0.000 1.040 204 N CA 0.819 53.909 53.050 0.067 0.000 0.712 204 N CB -1.102 37.407 38.487 0.036 0.000 0.912 204 N HN 0.183 nan 8.380 nan 0.000 0.545 205 V N -2.139 117.822 119.914 0.079 0.000 3.160 205 V HA 0.775 4.895 4.120 0.000 0.000 0.310 205 V C 0.565 176.679 176.094 0.033 0.000 1.181 205 V CA -0.708 61.616 62.300 0.040 0.000 1.047 205 V CB 1.791 33.614 31.823 0.000 0.000 1.068 205 V HN 0.432 nan 8.190 nan 0.000 0.441 206 N N 0.861 119.575 118.700 0.023 0.000 2.322 206 N HA 0.315 5.055 4.740 0.000 0.000 0.270 206 N C 0.777 176.308 175.510 0.034 0.000 1.286 206 N CA -0.323 52.747 53.050 0.034 0.000 0.948 206 N CB 0.311 38.822 38.487 0.041 0.000 1.164 206 N HN 0.730 nan 8.380 nan 0.000 0.551 207 R N -1.223 119.307 120.500 0.049 0.000 2.092 207 R HA -0.102 4.238 4.340 0.000 0.000 0.231 207 R C 2.050 178.377 176.300 0.047 0.000 1.119 207 R CA 1.445 57.573 56.100 0.047 0.000 0.970 207 R CB -1.274 29.058 30.300 0.053 0.000 0.864 207 R HN 0.817 nan 8.270 nan 0.000 0.440 208 H N 0.089 119.146 119.070 -0.021 0.000 2.293 208 H HA -0.091 4.465 4.556 0.000 0.000 0.300 208 H C 1.890 177.187 175.328 -0.052 0.000 1.082 208 H CA 2.295 58.324 56.048 -0.031 0.000 1.308 208 H CB -0.051 29.692 29.762 -0.031 0.000 1.375 208 H HN 0.203 nan 8.280 nan 0.000 0.495 209 I N 0.596 121.092 120.570 -0.122 0.000 2.264 209 I HA -0.253 3.917 4.170 0.000 0.000 0.248 209 I C 2.683 178.648 176.117 -0.254 0.000 1.111 209 I CA 0.931 62.099 61.300 -0.219 0.000 1.382 209 I CB -0.220 37.699 38.000 -0.136 0.000 1.060 209 I HN 0.124 nan 8.210 nan 0.000 0.418 210 V N 0.571 120.386 119.914 -0.165 0.000 2.515 210 V HA -0.248 3.872 4.120 0.000 0.000 0.250 210 V C 1.948 177.972 176.094 -0.117 0.000 1.058 210 V CA 1.794 64.011 62.300 -0.137 0.000 1.064 210 V CB -0.624 31.183 31.823 -0.027 0.000 0.675 210 V HN 0.363 nan 8.190 nan 0.000 0.461 211 D N -0.237 120.088 120.400 -0.124 0.000 2.144 211 D HA -0.101 4.539 4.640 0.000 0.000 0.200 211 D C 2.444 178.658 176.300 -0.142 0.000 0.978 211 D CA 0.797 54.734 54.000 -0.104 0.000 0.833 211 D CB -0.169 40.577 40.800 -0.090 0.000 0.961 211 D HN 0.198 nan 8.370 nan 0.000 0.470 212 R N 0.078 120.430 120.500 -0.245 0.000 2.075 212 R HA -0.035 4.305 4.340 0.000 0.000 0.232 212 R C 2.230 178.434 176.300 -0.160 0.000 1.126 212 R CA 0.205 56.173 56.100 -0.221 0.000 0.963 212 R CB -1.097 29.021 30.300 -0.303 0.000 0.858 212 R HN 0.218 nan 8.270 nan 0.000 0.435 213 L N 1.840 122.933 121.223 -0.218 0.000 1.997 213 L HA -0.233 4.107 4.340 0.000 0.000 0.216 213 L C 1.997 178.853 176.870 -0.023 0.000 1.074 213 L CA 1.898 56.595 54.840 -0.240 0.000 0.763 213 L CB -0.585 41.216 42.059 -0.430 0.000 0.890 213 L HN 0.262 nan 8.230 nan 0.000 0.434 214 Q N -0.798 119.011 119.800 0.014 0.000 2.482 214 Q HA 0.157 4.497 4.340 0.000 0.000 0.209 214 Q C 1.077 177.107 176.000 0.051 0.000 0.961 214 Q CA 0.518 56.378 55.803 0.094 0.000 0.945 214 Q CB -0.103 28.690 28.738 0.093 0.000 1.012 214 Q HN 0.641 nan 8.270 nan 0.000 0.515 215 G N 2.000 110.809 108.800 0.015 0.000 2.305 215 G HA2 -0.340 3.620 3.960 0.000 0.000 0.287 215 G HA3 -0.340 3.620 3.960 0.000 0.000 0.287 215 G C 0.639 175.539 174.900 -0.001 0.000 1.036 215 G CA 0.569 45.673 45.100 0.007 0.000 0.887 215 G HN 0.391 nan 8.290 nan 0.000 0.505 216 R N -0.564 119.929 120.500 -0.011 0.000 2.090 216 R HA -0.003 4.337 4.340 0.000 0.000 0.228 216 R C 1.002 177.298 176.300 -0.008 0.000 1.110 216 R CA 1.145 57.241 56.100 -0.007 0.000 0.973 216 R CB -0.093 30.202 30.300 -0.007 0.000 0.869 216 R HN 0.308 nan 8.270 nan 0.000 0.440 217 N N 1.433 120.124 118.700 -0.014 0.000 2.575 217 N HA 0.046 4.786 4.740 0.000 0.000 0.275 217 N C -1.055 174.451 175.510 -0.007 0.000 1.202 217 N CA 0.209 53.256 53.050 -0.007 0.000 0.945 217 N CB 0.639 39.126 38.487 -0.001 0.000 1.247 217 N HN 0.297 nan 8.380 nan 0.000 0.510 218 E N 1.177 121.374 120.200 -0.005 0.000 2.275 218 E HA 0.110 4.460 4.350 0.000 0.000 0.270 218 E C -1.285 175.315 176.600 0.000 0.000 0.882 218 E CA -0.761 55.639 56.400 -0.001 0.000 0.758 218 E CB 1.579 31.283 29.700 0.006 0.000 1.195 218 E HN 0.160 nan 8.360 nan 0.000 0.419 219 D N 2.984 123.382 120.400 -0.003 0.000 2.312 219 D HA 0.034 4.674 4.640 0.000 0.000 0.248 219 D C 0.437 176.735 176.300 -0.004 0.000 1.086 219 D CA -0.257 53.739 54.000 -0.007 0.000 0.948 219 D CB 1.065 41.858 40.800 -0.012 0.000 1.162 219 D HN 0.526 nan 8.370 nan 0.000 0.446 220 E N -0.105 120.091 120.200 -0.007 0.000 2.463 220 E HA -0.164 4.186 4.350 0.000 0.000 0.201 220 E C 0.748 177.335 176.600 -0.022 0.000 1.045 220 E CA 0.731 57.131 56.400 -0.000 0.000 0.872 220 E CB 0.071 29.764 29.700 -0.012 0.000 0.797 220 E HN 0.451 nan 8.360 nan 0.000 0.538 221 E N 0.812 120.992 120.200 -0.033 0.000 2.299 221 E HA -0.032 4.318 4.350 0.000 0.000 0.193 221 E C 1.621 178.182 176.600 -0.065 0.000 0.998 221 E CA 0.396 56.766 56.400 -0.050 0.000 0.851 221 E CB 0.175 29.852 29.700 -0.039 0.000 0.795 221 E HN 0.069 nan 8.360 nan 0.000 0.492 222 K N -0.298 120.069 120.400 -0.054 0.000 1.985 222 K HA -0.044 4.276 4.320 0.000 0.000 0.210 222 K C 0.895 177.419 176.600 -0.127 0.000 1.047 222 K CA 1.226 57.476 56.287 -0.062 0.000 0.932 222 K CB -0.202 32.279 32.500 -0.032 0.000 0.716 222 K HN 0.232 nan 8.250 nan 0.000 0.439 223 G N -1.558 107.121 108.800 -0.202 0.000 2.698 223 G HA2 -0.236 3.724 3.960 0.000 0.000 0.225 223 G HA3 -0.236 3.724 3.960 0.000 0.000 0.225 223 G C 0.485 174.943 174.900 -0.736 0.000 1.345 223 G CA 0.061 44.844 45.100 -0.529 0.000 0.871 223 G HN 0.415 nan 8.290 nan 0.000 0.540 224 A N -0.731 121.508 122.820 -0.968 0.000 1.968 224 A HA 0.436 4.756 4.320 0.000 0.000 0.217 224 A C 1.368 178.885 177.584 -0.111 0.000 1.169 224 A CA 1.687 53.402 52.037 -0.538 0.000 0.638 224 A CB -0.224 18.533 19.000 -0.404 0.000 0.812 224 A HN 1.042 nan 8.150 nan 0.000 0.446 225 I N 0.710 121.210 120.570 -0.116 0.000 2.355 225 I HA 0.364 4.534 4.170 0.000 0.000 0.288 225 I C -1.008 175.101 176.117 -0.012 0.000 0.999 225 I CA -0.598 60.701 61.300 -0.002 0.000 1.163 225 I CB 1.805 39.818 38.000 0.020 0.000 1.316 225 I HN -0.162 nan 8.210 nan 0.000 0.454 226 V N 6.238 126.167 119.914 0.025 0.000 2.581 226 V HA 0.356 4.476 4.120 0.000 0.000 0.303 226 V C 0.265 176.382 176.094 0.039 0.000 1.041 226 V CA -0.985 61.323 62.300 0.013 0.000 0.907 226 V CB 2.193 34.021 31.823 0.007 0.000 0.994 226 V HN 0.540 nan 8.190 nan 0.000 0.442 227 K N 2.740 123.156 120.400 0.027 0.000 2.379 227 K HA 0.326 4.646 4.320 0.000 0.000 0.284 227 K C -0.667 175.956 176.600 0.038 0.000 1.044 227 K CA -0.026 56.286 56.287 0.043 0.000 0.974 227 K CB 1.370 33.887 32.500 0.027 0.000 0.962 227 K HN 0.420 nan 8.250 nan 0.000 0.474 228 V N 5.288 125.244 119.914 0.070 0.000 2.465 228 V HA 0.103 4.223 4.120 0.000 0.000 0.279 228 V C 1.380 177.498 176.094 0.041 0.000 1.045 228 V CA -0.346 61.980 62.300 0.043 0.000 0.938 228 V CB 1.426 33.302 31.823 0.088 0.000 0.986 228 V HN 0.615 nan 8.190 nan 0.000 0.467 229 K N 3.961 124.365 120.400 0.007 0.000 2.056 229 K HA 0.134 4.454 4.320 0.000 0.000 0.205 229 K C 1.662 178.270 176.600 0.013 0.000 1.035 229 K CA 1.310 57.602 56.287 0.009 0.000 0.955 229 K CB -0.334 32.162 32.500 -0.006 0.000 0.769 229 K HN 0.782 nan 8.250 nan 0.000 0.447 230 G N 0.425 109.224 108.800 -0.003 0.000 3.609 230 G HA2 0.406 4.366 3.960 0.000 0.000 0.280 230 G HA3 0.406 4.366 3.960 0.000 0.000 0.280 230 G C 0.219 175.125 174.900 0.010 0.000 1.155 230 G CA 0.258 45.359 45.100 0.001 0.000 0.876 230 G HN 0.480 nan 8.290 nan 0.000 0.535 231 G N -0.218 108.605 108.800 0.038 0.000 2.819 231 G HA2 -0.168 3.792 3.960 0.000 0.000 0.682 231 G HA3 -0.168 3.792 3.960 0.000 0.000 0.682 231 G C -0.468 174.404 174.900 -0.047 0.000 1.481 231 G CA -0.669 44.481 45.100 0.083 0.000 0.904 231 G HN 0.643 nan 8.290 nan 0.000 0.563 232 L N 0.891 122.044 121.223 -0.117 0.000 2.298 232 L HA 0.462 4.802 4.340 0.000 0.000 0.284 232 L C 0.663 177.436 176.870 -0.162 0.000 1.013 232 L CA -0.737 53.921 54.840 -0.303 0.000 0.824 232 L CB 1.932 43.537 42.059 -0.757 0.000 1.221 232 L HN 0.534 nan 8.230 nan 0.000 0.418 233 S N 5.282 120.893 115.700 -0.149 0.000 2.423 233 S HA 0.391 4.861 4.470 0.000 0.000 0.302 233 S C 0.078 174.577 174.600 -0.168 0.000 1.143 233 S CA -0.130 57.999 58.200 -0.117 0.000 1.080 233 S CB -0.460 62.688 63.200 -0.086 0.000 1.081 233 S HN 0.354 nan 8.310 nan 0.000 0.522 234 I N 4.922 125.375 120.570 -0.194 0.000 2.537 234 I HA 0.393 4.563 4.170 0.000 0.000 0.276 234 I C -0.090 175.922 176.117 -0.174 0.000 1.063 234 I CA -0.297 60.859 61.300 -0.240 0.000 1.144 234 I CB 0.400 38.206 38.000 -0.323 0.000 1.252 234 I HN 0.399 nan 8.210 nan 0.000 0.480 317 V N 3.558 123.314 119.914 -0.263 0.000 2.271 317 V HA 0.362 4.482 4.120 0.000 0.000 0.259 317 V C 0.676 176.458 176.094 -0.520 0.000 1.030 317 V CA -0.527 61.583 62.300 -0.318 0.000 0.957 317 V CB -0.478 31.186 31.823 -0.264 0.000 1.186 317 V HN 0.771 nan 8.190 nan 0.000 0.471 318 c N 0.568 118.863 118.600 -0.507 0.000 2.525 318 c HA 0.309 4.879 4.570 0.000 0.000 0.313 318 c C 1.666 175.490 174.090 -0.444 0.000 1.311 318 c CA 0.469 56.330 56.329 -0.781 0.000 1.725 318 c CB -1.544 40.600 42.510 -0.610 0.000 1.926 318 c HN 0.696 nan 8.230 nan 0.000 0.595 319 T N 0.004 114.375 114.554 -0.304 0.000 3.044 319 T HA 0.462 4.812 4.350 0.000 0.000 0.260 319 T C 1.049 175.661 174.700 -0.147 0.000 1.019 319 T CA 0.768 62.765 62.100 -0.173 0.000 0.921 319 T CB -0.244 68.556 68.868 -0.114 0.000 1.053 319 T HN 0.717 nan 8.240 nan 0.000 0.533 320 A N 1.533 124.231 122.820 -0.204 0.000 2.429 320 A HA 0.425 4.745 4.320 0.000 0.000 0.242 320 A C 0.296 177.837 177.584 -0.072 0.000 1.088 320 A CA -0.212 51.743 52.037 -0.136 0.000 0.784 320 A CB 0.151 19.040 19.000 -0.185 0.000 1.038 320 A HN 0.473 nan 8.150 nan 0.000 0.501 321 K N 0.309 120.695 120.400 -0.022 0.000 2.297 321 K HA 0.327 4.647 4.320 0.000 0.000 0.286 321 K C -0.565 176.066 176.600 0.051 0.000 1.053 321 K CA -0.468 55.835 56.287 0.026 0.000 0.940 321 K CB 0.344 32.862 32.500 0.030 0.000 1.019 321 K HN 0.452 nan 8.250 nan 0.000 0.475 322 L N 4.114 125.408 121.223 0.118 0.000 2.769 322 L HA 0.269 4.609 4.340 0.000 0.000 0.240 322 L C 0.075 177.020 176.870 0.125 0.000 1.163 322 L CA 0.501 55.429 54.840 0.146 0.000 0.962 322 L CB -0.498 41.728 42.059 0.278 0.000 1.258 322 L HN 0.579 nan 8.230 nan 0.000 0.513 323 R N 0.161 120.734 120.500 0.122 0.000 2.579 323 R HA 0.567 4.907 4.340 0.000 0.000 0.260 323 R C -2.308 174.042 176.300 0.084 0.000 1.103 323 R CA -0.571 55.596 56.100 0.111 0.000 0.942 323 R CB 1.729 32.171 30.300 0.237 0.000 1.251 323 R HN 0.004 nan 8.270 nan 0.000 0.450 324 L N 3.287 124.547 121.223 0.061 0.000 2.526 324 L HA 0.437 4.777 4.340 0.000 0.000 0.263 324 L C -1.568 175.326 176.870 0.040 0.000 0.943 324 L CA -0.698 54.171 54.840 0.048 0.000 0.859 324 L CB 2.163 44.246 42.059 0.039 0.000 1.313 324 L HN 0.680 nan 8.230 nan 0.000 0.406 325 N N 5.319 124.034 118.700 0.026 0.000 2.444 325 N HA 0.338 5.078 4.740 0.000 0.000 0.271 325 N C 0.054 175.565 175.510 0.002 0.000 1.069 325 N CA -0.329 52.726 53.050 0.009 0.000 0.965 325 N CB 1.211 39.693 38.487 -0.008 0.000 1.092 325 N HN 0.754 nan 8.380 nan 0.000 0.476 326 I N 0.738 121.313 120.570 0.010 0.000 3.762 326 I HA 0.451 4.621 4.170 0.000 0.000 0.333 326 I C 0.835 176.869 176.117 -0.137 0.000 1.566 326 I CA -0.864 60.422 61.300 -0.023 0.000 1.129 326 I CB 0.343 38.354 38.000 0.018 0.000 1.218 326 I HN 0.236 nan 8.210 nan 0.000 0.456 327 G N 2.188 110.913 108.800 -0.124 0.000 2.516 327 G HA2 0.318 4.278 3.960 0.000 0.000 0.276 327 G HA3 0.318 4.278 3.960 0.000 0.000 0.276 327 G C -1.775 173.058 174.900 -0.112 0.000 1.390 327 G CA -0.811 44.186 45.100 -0.171 0.000 1.050 327 G HN 0.119 nan 8.290 nan 0.000 0.519 328 P HA -0.031 nan 4.420 nan 0.000 0.223 328 P C 1.890 179.160 177.300 -0.050 0.000 1.151 328 P CA 1.614 64.691 63.100 -0.038 0.000 0.787 328 P CB 0.193 31.884 31.700 -0.014 0.000 0.788 329 S N -1.787 113.884 115.700 -0.049 0.000 2.558 329 S HA 0.055 4.525 4.470 0.000 0.000 0.217 329 S C 0.980 175.553 174.600 -0.044 0.000 0.975 329 S CA -0.194 57.978 58.200 -0.046 0.000 0.912 329 S CB -1.018 62.159 63.200 -0.039 0.000 0.776 329 S HN 0.175 nan 8.310 nan 0.000 0.526 330 S N 1.066 116.739 115.700 -0.045 0.000 2.632 330 S HA 0.522 4.992 4.470 0.000 0.000 0.271 330 S C -0.024 174.553 174.600 -0.039 0.000 1.260 330 S CA -0.554 57.624 58.200 -0.035 0.000 1.010 330 S CB 1.238 64.420 63.200 -0.030 0.000 0.965 330 S HN 0.206 nan 8.310 nan 0.000 0.534 331 S N 2.582 118.264 115.700 -0.030 0.000 2.448 331 S HA 0.406 4.876 4.470 0.000 0.000 0.279 331 S C -2.439 172.151 174.600 -0.017 0.000 1.195 331 S CA -1.412 56.770 58.200 -0.029 0.000 1.051 331 S CB -0.469 62.718 63.200 -0.020 0.000 0.948 331 S HN 0.590 nan 8.310 nan 0.000 0.493 332 P HA 0.210 nan 4.420 nan 0.000 0.272 332 P C 0.138 177.452 177.300 0.025 0.000 1.223 332 P CA -0.335 62.777 63.100 0.020 0.000 0.784 332 P CB 0.512 32.247 31.700 0.059 0.000 0.923 333 D N 0.960 121.369 120.400 0.014 0.000 2.213 333 D HA 0.052 4.692 4.640 0.000 0.000 0.205 333 D C 0.631 176.943 176.300 0.021 0.000 0.961 333 D CA 1.390 55.388 54.000 -0.002 0.000 0.853 333 D CB 0.395 41.169 40.800 -0.044 0.000 0.967 333 D HN 0.328 nan 8.370 nan 0.000 0.496 334 I N 0.298 120.897 120.570 0.049 0.000 2.512 334 I HA 0.207 4.377 4.170 0.000 0.000 0.287 334 I C -1.476 174.739 176.117 0.165 0.000 1.069 334 I CA -0.953 60.399 61.300 0.086 0.000 1.056 334 I CB 2.354 40.395 38.000 0.068 0.000 1.229 334 I HN -0.201 nan 8.210 nan 0.000 0.429 335 Y N 7.046 127.360 120.300 0.023 0.000 2.373 335 Y HA 0.504 5.054 4.550 0.000 0.000 0.336 335 Y C -1.064 174.840 175.900 0.008 0.000 0.979 335 Y CA -0.848 57.260 58.100 0.014 0.000 1.080 335 Y CB 1.504 39.976 38.460 0.021 0.000 1.190 335 Y HN 0.534 nan 8.280 nan 0.000 0.446 336 N N 8.348 126.656 118.700 -0.654 0.000 2.540 336 N HA 0.325 5.065 4.740 0.000 0.000 0.275 336 N C -2.525 172.492 175.510 -0.823 0.000 1.053 336 N CA -2.290 50.399 53.050 -0.602 0.000 0.876 336 N CB 2.496 40.739 38.487 -0.407 0.000 1.284 336 N HN 0.383 nan 8.380 nan 0.000 0.518 337 P HA -0.065 nan 4.420 nan 0.000 0.226 337 P C 0.268 177.503 177.300 -0.108 0.000 1.146 337 P CA 1.078 63.940 63.100 -0.397 0.000 0.773 337 P CB 0.619 32.264 31.700 -0.092 0.000 0.772 338 E N -1.857 118.208 120.200 -0.224 0.000 2.583 338 E HA 0.327 4.677 4.350 0.000 0.000 0.213 338 E C 1.112 177.563 176.600 -0.247 0.000 0.989 338 E CA -0.063 56.269 56.400 -0.114 0.000 0.991 338 E CB 0.898 30.525 29.700 -0.121 0.000 1.040 338 E HN 0.185 nan 8.360 nan 0.000 0.481 339 A N -0.739 121.748 122.820 -0.555 0.000 1.704 339 A HA 0.603 4.923 4.320 0.000 0.000 0.211 339 A C 0.968 178.092 177.584 -0.766 0.000 1.792 339 A CA 0.701 52.401 52.037 -0.562 0.000 1.264 339 A CB 0.816 19.547 19.000 -0.449 0.000 1.235 339 A HN 0.232 nan 8.150 nan 0.000 0.440 340 G N -0.511 107.843 108.800 -0.743 0.000 2.356 340 G HA2 0.491 4.451 3.960 0.000 0.000 0.266 340 G HA3 0.491 4.451 3.960 0.000 0.000 0.266 340 G C -1.417 173.402 174.900 -0.136 0.000 1.312 340 G CA -0.164 44.677 45.100 -0.432 0.000 0.922 340 G HN 1.100 nan 8.290 nan 0.000 0.480 341 R N -1.264 119.271 120.500 0.059 0.000 2.774 341 R HA 0.848 5.188 4.340 0.000 0.000 0.272 341 R C -1.166 175.193 176.300 0.098 0.000 1.000 341 R CA -1.021 55.175 56.100 0.159 0.000 0.906 341 R CB 1.868 32.358 30.300 0.317 0.000 1.227 341 R HN 0.531 nan 8.270 nan 0.000 0.468 342 I N 0.962 121.583 120.570 0.086 0.000 2.608 342 I HA 0.511 4.681 4.170 0.000 0.000 0.295 342 I C -0.770 175.349 176.117 0.005 0.000 1.049 342 I CA -0.976 60.334 61.300 0.018 0.000 1.063 342 I CB 1.971 39.961 38.000 -0.017 0.000 1.248 342 I HN 0.600 nan 8.210 nan 0.000 0.424 343 K N 4.146 124.537 120.400 -0.015 0.000 2.637 343 K HA 0.400 4.720 4.320 0.000 0.000 0.248 343 K C -0.670 175.906 176.600 -0.040 0.000 0.971 343 K CA -0.302 55.979 56.287 -0.011 0.000 0.858 343 K CB 1.867 34.380 32.500 0.022 0.000 1.170 343 K HN 0.880 nan 8.250 nan 0.000 0.443 344 T N -0.869 113.650 114.554 -0.058 0.000 2.943 344 T HA 0.622 4.972 4.350 0.000 0.000 0.284 344 T C -0.337 174.341 174.700 -0.036 0.000 1.015 344 T CA -0.780 61.282 62.100 -0.064 0.000 1.042 344 T CB 1.851 70.667 68.868 -0.087 0.000 1.055 344 T HN 0.145 nan 8.240 nan 0.000 0.500 345 V N 2.569 122.466 119.914 -0.028 0.000 2.588 345 V HA 0.798 4.918 4.120 0.000 0.000 0.304 345 V C -0.207 175.885 176.094 -0.003 0.000 1.042 345 V CA 0.219 62.516 62.300 -0.006 0.000 0.877 345 V CB 1.553 33.384 31.823 0.012 0.000 0.996 345 V HN 1.508 nan 8.190 nan 0.000 0.425 346 T N 1.679 116.235 114.554 0.003 0.000 2.716 346 T HA 0.384 4.734 4.350 0.000 0.000 0.286 346 T C 1.059 175.772 174.700 0.023 0.000 1.052 346 T CA 0.126 62.232 62.100 0.009 0.000 1.024 346 T CB 1.286 70.151 68.868 -0.005 0.000 1.349 346 T HN 1.033 nan 8.240 nan 0.000 0.525 347 S N -0.083 115.635 115.700 0.029 0.000 2.507 347 S HA 0.016 4.486 4.470 0.000 0.000 0.235 347 S C 1.825 176.445 174.600 0.034 0.000 0.988 347 S CA 0.327 58.553 58.200 0.044 0.000 0.944 347 S CB -0.939 62.291 63.200 0.050 0.000 0.762 347 S HN 0.591 nan 8.310 nan 0.000 0.526 348 L N 0.770 122.004 121.223 0.019 0.000 2.240 348 L HA 0.012 4.352 4.340 0.000 0.000 0.211 348 L C 1.585 178.463 176.870 0.014 0.000 1.106 348 L CA 1.303 56.151 54.840 0.013 0.000 0.793 348 L CB -0.530 41.530 42.059 0.002 0.000 0.927 348 L HN 0.299 nan 8.230 nan 0.000 0.446 349 D N -0.790 119.619 120.400 0.015 0.000 2.323 349 D HA 0.056 4.696 4.640 0.000 0.000 0.218 349 D C 0.194 176.508 176.300 0.024 0.000 0.973 349 D CA 0.451 54.461 54.000 0.016 0.000 0.890 349 D CB 0.617 41.423 40.800 0.011 0.000 1.011 349 D HN -0.046 nan 8.370 nan 0.000 0.499 350 L N 0.581 121.824 121.223 0.032 0.000 2.492 350 L HA 0.358 4.698 4.340 0.000 0.000 0.258 350 L C -2.294 174.610 176.870 0.056 0.000 1.028 350 L CA -1.978 52.886 54.840 0.040 0.000 0.900 350 L CB 1.711 43.794 42.059 0.041 0.000 1.191 350 L HN -0.238 nan 8.230 nan 0.000 0.459 351 P HA -0.187 nan 4.420 nan 0.000 0.216 351 P C 1.755 179.149 177.300 0.156 0.000 1.150 351 P CA 1.083 64.240 63.100 0.095 0.000 0.843 351 P CB 0.310 32.060 31.700 0.084 0.000 0.787 352 V N -0.789 119.186 119.914 0.102 0.000 2.568 352 V HA -0.215 3.905 4.120 0.000 0.000 0.253 352 V C 2.029 178.236 176.094 0.188 0.000 1.072 352 V CA 1.533 63.887 62.300 0.091 0.000 1.084 352 V CB -1.154 30.646 31.823 -0.038 0.000 0.676 352 V HN -0.027 nan 8.190 nan 0.000 0.469 353 L N 0.992 122.297 121.223 0.137 0.000 2.187 353 L HA -0.165 4.175 4.340 0.000 0.000 0.213 353 L C 2.670 179.629 176.870 0.149 0.000 1.100 353 L CA 2.436 57.350 54.840 0.123 0.000 0.765 353 L CB -1.124 40.983 42.059 0.080 0.000 0.904 353 L HN 0.571 nan 8.230 nan 0.000 0.437 354 R N -2.389 118.218 120.500 0.178 0.000 2.115 354 R HA -0.185 4.155 4.340 0.000 0.000 0.230 354 R C 2.036 178.402 176.300 0.110 0.000 1.111 354 R CA 1.391 57.558 56.100 0.111 0.000 0.976 354 R CB -0.924 29.413 30.300 0.062 0.000 0.870 354 R HN 0.241 nan 8.270 nan 0.000 0.445 355 W N 1.482 122.788 121.300 0.010 0.000 2.379 355 W HA 0.069 4.729 4.660 0.000 0.000 0.307 355 W C 2.101 178.628 176.519 0.014 0.000 1.200 355 W CA 0.561 57.914 57.345 0.014 0.000 1.297 355 W CB -0.344 29.129 29.460 0.021 0.000 1.140 355 W HN -0.065 nan 8.180 nan 0.000 0.507 356 L N 0.561 121.936 121.223 0.253 0.000 2.291 356 L HA -0.074 4.266 4.340 0.000 0.000 0.214 356 L C 0.721 177.645 176.870 0.090 0.000 1.120 356 L CA 1.117 56.042 54.840 0.142 0.000 0.799 356 L CB -1.125 40.996 42.059 0.103 0.000 0.925 356 L HN 0.054 nan 8.230 nan 0.000 0.446 357 K N 0.867 121.317 120.400 0.083 0.000 3.148 357 K HA -0.160 4.160 4.320 0.000 0.000 0.267 357 K C -0.479 176.149 176.600 0.047 0.000 0.996 357 K CA 0.677 56.993 56.287 0.049 0.000 0.737 357 K CB -1.914 30.603 32.500 0.029 0.000 1.308 357 K HN 0.329 nan 8.250 nan 0.000 0.470 358 L N -0.474 120.783 121.223 0.057 0.000 2.376 358 L HA 0.537 4.877 4.340 0.000 0.000 0.258 358 L C 0.416 177.323 176.870 0.061 0.000 1.013 358 L CA -0.653 54.223 54.840 0.061 0.000 0.822 358 L CB 2.314 44.414 42.059 0.067 0.000 1.388 358 L HN 0.400 nan 8.230 nan 0.000 0.413 359 S N 0.578 116.317 115.700 0.065 0.000 2.752 359 S HA 0.977 5.447 4.470 0.000 0.000 0.284 359 S C -1.314 173.307 174.600 0.035 0.000 1.189 359 S CA -0.380 57.846 58.200 0.044 0.000 0.835 359 S CB 2.254 65.465 63.200 0.017 0.000 1.192 359 S HN 0.955 nan 8.310 nan 0.000 0.506 360 A N -0.003 122.805 122.820 -0.020 0.000 2.594 360 A HA 0.818 5.138 4.320 0.000 0.000 0.295 360 A C -1.403 176.106 177.584 -0.124 0.000 1.071 360 A CA -0.504 51.466 52.037 -0.113 0.000 0.685 360 A CB 1.687 20.581 19.000 -0.177 0.000 1.285 360 A HN 0.919 nan 8.150 nan 0.000 0.405 361 E N 1.117 121.216 120.200 -0.169 0.000 2.246 361 E HA 0.359 4.709 4.350 0.000 0.000 0.266 361 E C -1.591 174.882 176.600 -0.213 0.000 0.880 361 E CA -0.515 55.804 56.400 -0.135 0.000 0.762 361 E CB 1.207 30.857 29.700 -0.083 0.000 1.180 361 E HN 0.782 nan 8.360 nan 0.000 0.416 362 H N 3.116 121.993 119.070 -0.322 0.000 2.504 362 H HA 0.533 5.089 4.556 0.000 0.000 0.322 362 H C -0.943 174.058 175.328 -0.546 0.000 1.055 362 H CA -0.190 55.573 56.048 -0.475 0.000 1.231 362 H CB 1.369 30.937 29.762 -0.325 0.000 1.417 362 H HN 0.666 nan 8.280 nan 0.000 0.472 363 G N 2.108 109.958 108.800 -1.583 0.000 2.481 363 G HA2 0.406 4.366 3.960 0.000 0.000 0.315 363 G HA3 0.406 4.366 3.960 0.000 0.000 0.315 363 G C -1.327 172.991 174.900 -0.969 0.000 1.231 363 G CA -0.656 43.687 45.100 -1.260 0.000 0.968 363 G HN 0.520 nan 8.290 nan 0.000 0.482 364 S N 0.371 115.901 115.700 -0.283 0.000 2.614 364 S HA 0.646 5.116 4.470 0.000 0.000 0.275 364 S C -1.093 173.565 174.600 0.096 0.000 1.161 364 S CA -0.635 57.516 58.200 -0.083 0.000 0.969 364 S CB 0.671 63.874 63.200 0.004 0.000 1.059 364 S HN 0.515 nan 8.310 nan 0.000 0.482 365 L N 5.078 126.420 121.223 0.198 0.000 2.365 365 L HA 0.577 4.917 4.340 0.000 0.000 0.273 365 L C 0.217 177.240 176.870 0.256 0.000 1.000 365 L CA -0.906 54.045 54.840 0.186 0.000 0.819 365 L CB 1.885 44.095 42.059 0.251 0.000 1.284 365 L HN 0.753 nan 8.230 nan 0.000 0.418 366 H N 0.961 120.058 119.070 0.045 0.000 2.597 366 H HA 0.124 4.680 4.556 0.000 0.000 0.370 366 H C -0.223 175.114 175.328 0.014 0.000 1.281 366 H CA -0.899 55.164 56.048 0.025 0.000 1.422 366 H CB 1.075 30.831 29.762 -0.011 0.000 1.524 366 H HN 0.369 nan 8.280 nan 0.000 0.607 367 K N 1.076 121.559 120.400 0.139 0.000 2.453 367 K HA -0.145 4.175 4.320 0.000 0.000 0.280 367 K C -0.171 176.447 176.600 0.030 0.000 1.045 367 K CA 0.749 57.073 56.287 0.061 0.000 1.059 367 K CB -0.209 32.310 32.500 0.031 0.000 0.901 367 K HN 0.759 nan 8.250 nan 0.000 0.475 368 N N 0.783 119.479 118.700 -0.006 0.000 2.936 368 N HA -0.265 4.475 4.740 0.000 0.000 0.236 368 N C -0.809 174.669 175.510 -0.054 0.000 0.930 368 N CA 0.654 53.682 53.050 -0.037 0.000 0.966 368 N CB -0.945 37.526 38.487 -0.028 0.000 1.090 368 N HN 0.645 nan 8.380 nan 0.000 0.592 369 A N 0.622 123.417 122.820 -0.042 0.000 2.366 369 A HA 0.625 4.945 4.320 0.000 0.000 0.249 369 A C 0.549 178.060 177.584 -0.122 0.000 1.084 369 A CA 0.123 52.108 52.037 -0.086 0.000 0.794 369 A CB 0.312 19.255 19.000 -0.096 0.000 1.034 369 A HN 0.317 nan 8.150 nan 0.000 0.491 370 M N 0.307 119.813 119.600 -0.157 0.000 2.631 370 M HA 0.788 5.268 4.480 0.000 0.000 0.288 370 M C -0.978 175.190 176.300 -0.221 0.000 1.260 370 M CA -0.735 54.422 55.300 -0.239 0.000 0.842 370 M CB 1.796 34.251 32.600 -0.241 0.000 1.743 370 M HN 0.607 nan 8.290 nan 0.000 0.461 371 F N 0.725 120.531 119.950 -0.239 0.000 2.404 371 F HA 0.701 5.228 4.527 0.000 0.000 0.339 371 F C -0.088 175.470 175.800 -0.403 0.000 1.105 371 F CA -1.536 56.139 58.000 -0.542 0.000 1.087 371 F CB 0.057 38.536 39.000 -0.868 0.000 1.143 371 F HN 0.547 nan 8.300 nan 0.000 0.491 372 V N 0.097 119.911 119.914 -0.166 0.000 3.139 372 V HA 0.289 4.409 4.120 0.000 0.000 0.307 372 V C -2.425 173.793 176.094 0.206 0.000 1.095 372 V CA -1.797 60.502 62.300 -0.002 0.000 1.160 372 V CB -0.434 31.380 31.823 -0.014 0.000 1.003 372 V HN 0.722 nan 8.190 nan 0.000 0.489 373 P HA 0.177 nan 4.420 nan 0.000 0.261 373 P C -0.568 176.898 177.300 0.276 0.000 1.183 373 P CA 0.836 64.059 63.100 0.205 0.000 0.761 373 P CB -0.067 31.704 31.700 0.119 0.000 0.785 374 H N 1.680 120.845 119.070 0.159 0.000 3.017 374 H HA 0.518 5.074 4.556 0.000 0.000 0.346 374 H C -1.449 173.980 175.328 0.168 0.000 1.286 374 H CA -0.922 55.195 56.048 0.115 0.000 1.120 374 H CB 0.998 30.833 29.762 0.121 0.000 1.860 374 H HN 0.433 nan 8.280 nan 0.000 0.542 375 Y N -0.218 120.121 120.300 0.065 0.000 2.576 375 Y HA 0.491 5.041 4.550 0.000 0.000 0.346 375 Y C -1.070 174.883 175.900 0.089 0.000 1.018 375 Y CA -1.297 56.803 58.100 -0.002 0.000 1.050 375 Y CB 1.270 39.749 38.460 0.032 0.000 1.280 375 Y HN 0.526 nan 8.280 nan 0.000 0.474 376 N N 2.738 121.594 118.700 0.260 0.000 2.419 376 N HA 0.174 4.914 4.740 0.000 0.000 0.264 376 N C 0.182 175.855 175.510 0.272 0.000 1.031 376 N CA -0.262 52.892 53.050 0.175 0.000 0.951 376 N CB 2.097 40.649 38.487 0.108 0.000 1.101 376 N HN 0.721 nan 8.380 nan 0.000 0.488 377 L N 2.328 123.664 121.223 0.189 0.000 2.046 377 L HA -0.158 4.182 4.340 0.000 0.000 0.208 377 L C 1.385 178.337 176.870 0.137 0.000 1.077 377 L CA 1.384 56.356 54.840 0.220 0.000 0.747 377 L CB -0.276 41.861 42.059 0.129 0.000 0.896 377 L HN 0.661 nan 8.230 nan 0.000 0.432 378 N N -1.545 117.207 118.700 0.086 0.000 2.547 378 N HA 0.462 5.202 4.740 0.000 0.000 0.285 378 N C -0.577 174.956 175.510 0.038 0.000 1.600 378 N CA 0.420 53.502 53.050 0.054 0.000 0.872 378 N CB 0.712 39.222 38.487 0.038 0.000 1.412 378 N HN 0.070 nan 8.380 nan 0.000 0.489 379 A N 0.123 122.967 122.820 0.041 0.000 2.605 379 A HA 0.545 4.865 4.320 0.000 0.000 0.294 379 A C -1.476 176.116 177.584 0.013 0.000 1.062 379 A CA -0.807 51.245 52.037 0.024 0.000 0.682 379 A CB 0.969 19.984 19.000 0.025 0.000 1.278 379 A HN 0.136 nan 8.150 nan 0.000 0.410 380 N N 0.777 119.473 118.700 -0.006 0.000 2.524 380 N HA 0.559 5.299 4.740 0.000 0.000 0.283 380 N C -0.525 174.975 175.510 -0.017 0.000 1.142 380 N CA 0.081 53.109 53.050 -0.036 0.000 0.984 380 N CB 1.531 39.984 38.487 -0.056 0.000 1.155 380 N HN 0.504 nan 8.380 nan 0.000 0.467 381 S N 1.226 116.904 115.700 -0.036 0.000 2.482 381 S HA 0.538 5.008 4.470 0.000 0.000 0.303 381 S C -0.315 174.271 174.600 -0.023 0.000 1.091 381 S CA -0.689 57.507 58.200 -0.005 0.000 1.057 381 S CB 1.052 64.251 63.200 -0.002 0.000 1.031 381 S HN 0.278 nan 8.310 nan 0.000 0.485 382 I N 3.848 124.450 120.570 0.054 0.000 2.354 382 I HA 0.377 4.547 4.170 0.000 0.000 0.286 382 I C -0.413 175.787 176.117 0.139 0.000 1.007 382 I CA -0.512 60.823 61.300 0.058 0.000 1.167 382 I CB 0.857 38.922 38.000 0.109 0.000 1.320 382 I HN 0.567 nan 8.210 nan 0.000 0.458 383 I N 6.903 127.504 120.570 0.053 0.000 2.312 383 I HA 0.146 4.316 4.170 0.000 0.000 0.291 383 I C -0.665 175.545 176.117 0.155 0.000 1.031 383 I CA -0.694 60.651 61.300 0.074 0.000 1.293 383 I CB 0.646 38.634 38.000 -0.021 0.000 1.403 383 I HN 0.423 nan 8.210 nan 0.000 0.484 384 Y N 6.927 127.277 120.300 0.085 0.000 2.334 384 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 384 Y C 0.162 176.134 175.900 0.120 0.000 0.960 384 Y CA -1.019 57.149 58.100 0.112 0.000 1.164 384 Y CB 1.172 39.742 38.460 0.183 0.000 1.155 384 Y HN 0.646 nan 8.280 nan 0.000 0.478 385 A N 7.133 129.757 122.820 -0.326 0.000 2.492 385 A HA 0.281 4.601 4.320 0.000 0.000 0.254 385 A C 0.198 177.473 177.584 -0.514 0.000 1.091 385 A CA -0.120 51.761 52.037 -0.261 0.000 0.768 385 A CB 0.092 19.115 19.000 0.038 0.000 1.028 385 A HN 1.090 nan 8.150 nan 0.000 0.498 386 L N 1.335 122.373 121.223 -0.308 0.000 2.200 386 L HA 0.229 4.569 4.340 0.000 0.000 0.200 386 L C 1.043 177.883 176.870 -0.049 0.000 1.072 386 L CA 0.931 55.699 54.840 -0.120 0.000 0.787 386 L CB -0.054 42.020 42.059 0.024 0.000 0.957 386 L HN 0.636 nan 8.230 nan 0.000 0.459 387 K N -0.770 119.576 120.400 -0.089 0.000 2.501 387 K HA 0.494 4.814 4.320 0.000 0.000 0.252 387 K C -0.313 176.326 176.600 0.066 0.000 0.934 387 K CA 0.090 56.379 56.287 0.004 0.000 0.797 387 K CB 2.400 34.911 32.500 0.019 0.000 1.270 387 K HN 0.116 nan 8.250 nan 0.000 0.431 388 G N 2.199 111.077 108.800 0.131 0.000 2.593 388 G HA2 -0.266 3.694 3.960 0.000 0.000 0.237 388 G HA3 -0.266 3.694 3.960 0.000 0.000 0.237 388 G C -1.031 174.048 174.900 0.298 0.000 1.312 388 G CA -0.583 44.638 45.100 0.203 0.000 0.896 388 G HN 0.571 nan 8.290 nan 0.000 0.574 389 R N -0.601 120.064 120.500 0.275 0.000 2.673 389 R HA 0.735 5.075 4.340 0.000 0.000 0.281 389 R C -0.173 176.023 176.300 -0.174 0.000 0.991 389 R CA -0.113 56.055 56.100 0.114 0.000 0.896 389 R CB 2.136 32.462 30.300 0.044 0.000 1.201 389 R HN 1.515 nan 8.270 nan 0.000 0.457 390 A N 1.772 124.286 122.820 -0.510 0.000 2.498 390 A HA 0.592 4.912 4.320 0.000 0.000 0.298 390 A C -1.228 176.115 177.584 -0.402 0.000 1.075 390 A CA -0.796 50.790 52.037 -0.752 0.000 0.714 390 A CB 1.753 19.679 19.000 -1.790 0.000 1.299 390 A HN 0.705 nan 8.150 nan 0.000 0.407 391 R N 1.465 121.778 120.500 -0.311 0.000 2.221 391 R HA 0.587 4.927 4.340 0.000 0.000 0.327 391 R C -1.742 174.455 176.300 -0.171 0.000 1.033 391 R CA -0.318 55.675 56.100 -0.179 0.000 0.887 391 R CB 0.207 30.414 30.300 -0.155 0.000 1.057 391 R HN 0.577 nan 8.270 nan 0.000 0.455 392 L N 3.624 124.845 121.223 -0.003 0.000 2.346 392 L HA 0.405 4.745 4.340 0.000 0.000 0.274 392 L C -0.448 176.527 176.870 0.175 0.000 1.007 392 L CA -0.328 54.550 54.840 0.063 0.000 0.818 392 L CB 2.160 44.285 42.059 0.111 0.000 1.284 392 L HN 0.597 nan 8.230 nan 0.000 0.424 393 Q N 2.281 122.140 119.800 0.099 0.000 2.340 393 Q HA 0.718 5.058 4.340 0.000 0.000 0.268 393 Q C -1.264 174.822 176.000 0.143 0.000 1.031 393 Q CA -0.749 55.118 55.803 0.106 0.000 0.804 393 Q CB 3.278 32.024 28.738 0.014 0.000 1.286 393 Q HN 0.489 nan 8.270 nan 0.000 0.448 394 V N 1.191 121.217 119.914 0.187 0.000 2.656 394 V HA 0.830 4.950 4.120 0.000 0.000 0.307 394 V C -0.944 175.225 176.094 0.124 0.000 1.051 394 V CA -0.603 61.791 62.300 0.156 0.000 0.893 394 V CB 1.759 33.688 31.823 0.176 0.000 0.999 394 V HN 0.596 nan 8.190 nan 0.000 0.426 395 V N 5.222 125.175 119.914 0.065 0.000 2.815 395 V HA 0.791 4.911 4.120 0.000 0.000 0.314 395 V C -0.294 175.679 176.094 -0.201 0.000 1.064 395 V CA -0.187 62.096 62.300 -0.030 0.000 0.952 395 V CB 1.903 33.705 31.823 -0.036 0.000 1.020 395 V HN 1.291 nan 8.190 nan 0.000 0.439 396 N N 3.114 121.598 118.700 -0.360 0.000 2.717 396 N HA 0.246 4.986 4.740 0.000 0.000 0.314 396 N C 1.197 176.414 175.510 -0.488 0.000 1.324 396 N CA 0.133 52.696 53.050 -0.812 0.000 0.902 396 N CB 0.060 38.121 38.487 -0.711 0.000 1.126 396 N HN 1.048 nan 8.380 nan 0.000 0.579 397 C N -2.590 116.439 119.300 -0.453 0.000 2.472 397 C HA 0.265 4.725 4.460 0.000 0.000 0.278 397 C C 0.684 175.577 174.990 -0.161 0.000 1.447 397 C CA -0.128 58.739 59.018 -0.250 0.000 1.773 397 C CB -1.936 25.693 27.740 -0.184 0.000 1.793 397 C HN 0.666 nan 8.230 nan 0.000 0.544 398 N N 0.238 118.846 118.700 -0.153 0.000 2.234 398 N HA 0.391 5.131 4.740 0.000 0.000 0.227 398 N C 1.228 176.690 175.510 -0.079 0.000 1.151 398 N CA 0.666 53.659 53.050 -0.095 0.000 0.865 398 N CB 0.642 39.086 38.487 -0.073 0.000 1.066 398 N HN 0.647 nan 8.380 nan 0.000 0.515 399 G N 0.525 109.268 108.800 -0.094 0.000 2.162 399 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 399 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 399 G C -0.328 174.540 174.900 -0.053 0.000 0.976 399 G CA -0.079 44.983 45.100 -0.063 0.000 0.655 399 G HN 0.432 nan 8.290 nan 0.000 0.533 400 N N 0.467 119.129 118.700 -0.063 0.000 2.530 400 N HA 0.476 5.216 4.740 0.000 0.000 0.277 400 N C -0.094 175.396 175.510 -0.033 0.000 1.168 400 N CA 0.140 53.165 53.050 -0.042 0.000 0.979 400 N CB 0.677 39.143 38.487 -0.034 0.000 1.141 400 N HN 0.097 nan 8.380 nan 0.000 0.459 401 T N 0.831 115.375 114.554 -0.018 0.000 2.747 401 T HA 0.112 4.462 4.350 0.000 0.000 0.301 401 T C 1.601 176.316 174.700 0.024 0.000 0.952 401 T CA -0.668 61.431 62.100 -0.001 0.000 0.983 401 T CB 0.461 69.314 68.868 -0.024 0.000 0.930 401 T HN 0.424 nan 8.240 nan 0.000 0.494 402 V N 0.549 120.509 119.914 0.077 0.000 3.129 402 V HA 0.410 4.530 4.120 0.000 0.000 0.259 402 V C 0.240 176.451 176.094 0.195 0.000 1.116 402 V CA 0.344 62.718 62.300 0.125 0.000 1.127 402 V CB -0.741 31.189 31.823 0.179 0.000 0.742 402 V HN 0.644 nan 8.190 nan 0.000 0.474 403 F N 1.007 120.972 119.950 0.026 0.000 2.581 403 F HA 0.698 5.225 4.527 0.000 0.000 0.311 403 F C -1.523 174.273 175.800 -0.007 0.000 1.113 403 F CA -0.910 57.096 58.000 0.009 0.000 0.935 403 F CB 2.190 41.195 39.000 0.009 0.000 1.232 403 F HN 0.007 nan 8.300 nan 0.000 0.445 404 D N 3.910 123.811 120.400 -0.832 0.000 2.584 404 D HA 0.520 5.160 4.640 0.000 0.000 0.238 404 D C -0.556 175.316 176.300 -0.714 0.000 1.302 404 D CA 0.311 53.992 54.000 -0.532 0.000 0.884 404 D CB 0.599 41.244 40.800 -0.259 0.000 1.456 404 D HN 0.950 nan 8.370 nan 0.000 0.528 405 G N 0.970 109.248 108.800 -0.870 0.000 2.578 405 G HA2 0.381 4.341 3.960 0.000 0.000 0.302 405 G HA3 0.381 4.341 3.960 0.000 0.000 0.302 405 G C -1.432 173.421 174.900 -0.078 0.000 1.243 405 G CA -0.726 44.071 45.100 -0.505 0.000 0.843 405 G HN 0.202 nan 8.290 nan 0.000 0.486 406 E N -0.553 119.678 120.200 0.052 0.000 2.197 406 E HA 0.550 4.900 4.350 0.000 0.000 0.281 406 E C -1.347 175.371 176.600 0.197 0.000 0.995 406 E CA -0.691 55.762 56.400 0.088 0.000 0.808 406 E CB 1.554 31.271 29.700 0.027 0.000 1.093 406 E HN 0.382 nan 8.360 nan 0.000 0.394 407 L N 5.288 126.567 121.223 0.094 0.000 2.318 407 L HA 0.300 4.640 4.340 0.000 0.000 0.277 407 L C -0.672 176.264 176.870 0.111 0.000 1.008 407 L CA -0.212 54.682 54.840 0.090 0.000 0.846 407 L CB 1.004 43.080 42.059 0.029 0.000 1.220 407 L HN 0.613 nan 8.230 nan 0.000 0.423 408 E N 4.109 124.387 120.200 0.130 0.000 2.250 408 E HA 0.730 5.080 4.350 0.000 0.000 0.265 408 E C -0.434 176.246 176.600 0.133 0.000 1.033 408 E CA -1.023 55.462 56.400 0.142 0.000 0.888 408 E CB 1.307 31.071 29.700 0.107 0.000 1.151 408 E HN 0.728 nan 8.360 nan 0.000 0.412 409 A N 0.871 123.760 122.820 0.116 0.000 2.567 409 A HA 0.364 4.684 4.320 0.000 0.000 0.240 409 A C 1.225 178.826 177.584 0.028 0.000 1.053 409 A CA 0.799 52.854 52.037 0.030 0.000 0.755 409 A CB -0.973 18.056 19.000 0.048 0.000 0.978 409 A HN 1.282 nan 8.150 nan 0.000 0.507 410 G N 2.114 110.859 108.800 -0.092 0.000 2.195 410 G HA2 -0.189 3.771 3.960 0.000 0.000 0.224 410 G HA3 -0.189 3.771 3.960 0.000 0.000 0.224 410 G C 0.332 175.455 174.900 0.371 0.000 0.990 410 G CA 0.351 45.539 45.100 0.147 0.000 0.639 410 G HN 0.936 nan 8.290 nan 0.000 0.514 411 R N 0.163 120.794 120.500 0.217 0.000 2.828 411 R HA 0.818 5.158 4.340 0.000 0.000 0.264 411 R C -0.164 176.334 176.300 0.330 0.000 1.022 411 R CA -0.053 56.281 56.100 0.390 0.000 1.021 411 R CB 1.774 32.228 30.300 0.258 0.000 1.163 411 R HN 0.579 nan 8.270 nan 0.000 0.494 412 A N 1.466 124.500 122.820 0.357 0.000 2.365 412 A HA 0.637 4.957 4.320 0.000 0.000 0.318 412 A C -1.573 176.001 177.584 -0.017 0.000 1.091 412 A CA -0.594 51.527 52.037 0.141 0.000 0.763 412 A CB 1.421 20.377 19.000 -0.074 0.000 1.248 412 A HN 0.447 nan 8.150 nan 0.000 0.442 413 L N 1.477 122.633 121.223 -0.111 0.000 2.381 413 L HA 0.598 4.938 4.340 0.000 0.000 0.274 413 L C -0.191 176.527 176.870 -0.254 0.000 0.988 413 L CA 0.242 54.930 54.840 -0.254 0.000 0.824 413 L CB 2.110 43.962 42.059 -0.346 0.000 1.263 413 L HN 0.636 nan 8.230 nan 0.000 0.410 414 T N 4.373 118.729 114.554 -0.329 0.000 2.794 414 T HA 0.465 4.815 4.350 0.000 0.000 0.296 414 T C -0.398 174.158 174.700 -0.239 0.000 0.949 414 T CA -0.118 61.793 62.100 -0.315 0.000 1.101 414 T CB 0.616 69.240 68.868 -0.408 0.000 0.905 414 T HN 0.359 nan 8.240 nan 0.000 0.516 415 V N 8.163 127.966 119.914 -0.185 0.000 2.304 415 V HA 0.297 4.417 4.120 0.000 0.000 0.278 415 V C -2.175 173.797 176.094 -0.203 0.000 1.018 415 V CA -2.106 60.101 62.300 -0.155 0.000 0.814 415 V CB 1.068 32.846 31.823 -0.074 0.000 1.021 415 V HN 0.676 nan 8.190 nan 0.000 0.440 416 P HA 0.059 nan 4.420 nan 0.000 0.270 416 P C -0.204 176.972 177.300 -0.206 0.000 1.223 416 P CA -0.248 62.580 63.100 -0.453 0.000 0.785 416 P CB 0.452 31.514 31.700 -1.062 0.000 0.923 417 Q N 2.400 122.144 119.800 -0.092 0.000 2.283 417 Q HA -0.141 4.199 4.340 0.000 0.000 0.301 417 Q C 0.260 176.336 176.000 0.127 0.000 1.063 417 Q CA 0.978 56.801 55.803 0.033 0.000 0.952 417 Q CB -0.676 28.079 28.738 0.028 0.000 1.166 417 Q HN 0.486 nan 8.270 nan 0.000 0.381 418 N N 1.257 120.061 118.700 0.173 0.000 2.946 418 N HA -0.240 4.500 4.740 0.000 0.000 0.207 418 N C -1.020 174.562 175.510 0.120 0.000 0.906 418 N CA 0.686 53.790 53.050 0.090 0.000 1.035 418 N CB -0.960 37.518 38.487 -0.015 0.000 0.998 418 N HN 0.499 nan 8.380 nan 0.000 0.595 419 Y N 1.414 121.695 120.300 -0.031 0.000 2.511 419 Y HA 0.374 4.924 4.550 0.000 0.000 0.332 419 Y C 0.953 176.858 175.900 0.008 0.000 1.177 419 Y CA -0.109 57.975 58.100 -0.027 0.000 1.422 419 Y CB 0.368 38.815 38.460 -0.021 0.000 1.271 419 Y HN 0.103 nan 8.280 nan 0.000 0.550 420 A N 3.065 125.955 122.820 0.116 0.000 2.304 420 A HA 0.682 5.002 4.320 0.000 0.000 0.301 420 A C -0.819 176.799 177.584 0.056 0.000 1.132 420 A CA -0.591 51.507 52.037 0.100 0.000 0.819 420 A CB 1.037 20.100 19.000 0.104 0.000 1.094 420 A HN 0.638 nan 8.150 nan 0.000 0.492 421 V N 0.659 120.557 119.914 -0.027 0.000 2.888 421 V HA 0.817 4.937 4.120 0.000 0.000 0.309 421 V C -0.392 175.818 176.094 0.193 0.000 1.114 421 V CA 0.271 62.595 62.300 0.041 0.000 0.940 421 V CB 1.825 33.655 31.823 0.010 0.000 1.021 421 V HN 1.848 nan 8.190 nan 0.000 0.426 422 A N 4.508 127.451 122.820 0.206 0.000 2.515 422 A HA 1.084 5.404 4.320 0.000 0.000 0.296 422 A C -0.617 176.824 177.584 -0.239 0.000 1.094 422 A CA -0.196 51.925 52.037 0.141 0.000 0.718 422 A CB 2.064 21.081 19.000 0.029 0.000 1.307 422 A HN 2.295 nan 8.150 nan 0.000 0.408 423 A N 0.904 123.231 122.820 -0.822 0.000 2.486 423 A HA 0.771 5.091 4.320 0.000 0.000 0.300 423 A C -0.896 176.300 177.584 -0.646 0.000 1.048 423 A CA -0.546 50.985 52.037 -0.843 0.000 0.696 423 A CB 1.478 19.719 19.000 -1.264 0.000 1.278 423 A HN 0.755 nan 8.150 nan 0.000 0.405 424 K N 1.463 121.597 120.400 -0.444 0.000 2.463 424 K HA 0.481 4.801 4.320 0.000 0.000 0.255 424 K C -0.466 175.949 176.600 -0.310 0.000 0.942 424 K CA -0.232 55.865 56.287 -0.316 0.000 0.814 424 K CB 1.724 34.096 32.500 -0.215 0.000 1.122 424 K HN 0.763 nan 8.250 nan 0.000 0.425 425 S N 4.090 119.659 115.700 -0.219 0.000 2.533 425 S HA 0.145 4.615 4.470 0.000 0.000 0.282 425 S C 0.904 175.444 174.600 -0.100 0.000 1.304 425 S CA -0.329 57.783 58.200 -0.147 0.000 1.063 425 S CB 0.223 63.457 63.200 0.057 0.000 0.881 425 S HN 0.622 nan 8.310 nan 0.000 0.493 426 L N 3.784 124.949 121.223 -0.098 0.000 2.640 426 L HA 0.288 4.628 4.340 0.000 0.000 0.230 426 L C 0.450 177.320 176.870 -0.000 0.000 1.123 426 L CA -0.168 54.640 54.840 -0.053 0.000 0.900 426 L CB 0.229 42.246 42.059 -0.069 0.000 1.146 426 L HN 0.445 nan 8.230 nan 0.000 0.484 427 S N -1.138 114.587 115.700 0.041 0.000 2.634 427 S HA 0.135 4.605 4.470 0.000 0.000 0.296 427 S C 0.402 175.046 174.600 0.073 0.000 1.104 427 S CA -0.652 57.588 58.200 0.067 0.000 0.920 427 S CB 2.403 65.668 63.200 0.109 0.000 1.111 427 S HN 0.122 nan 8.310 nan 0.000 0.493 428 D N 0.833 121.265 120.400 0.053 0.000 2.172 428 D HA -0.140 4.500 4.640 0.000 0.000 0.196 428 D C 0.074 176.409 176.300 0.057 0.000 0.999 428 D CA 1.607 55.627 54.000 0.034 0.000 0.856 428 D CB 0.327 41.134 40.800 0.012 0.000 0.934 428 D HN 0.122 nan 8.370 nan 0.000 0.453 429 R N -0.340 120.219 120.500 0.098 0.000 2.512 429 R HA 0.216 4.556 4.340 0.000 0.000 0.291 429 R C -1.553 174.863 176.300 0.193 0.000 1.097 429 R CA -0.723 55.461 56.100 0.139 0.000 0.940 429 R CB 0.604 30.960 30.300 0.092 0.000 1.198 429 R HN 0.093 nan 8.270 nan 0.000 0.429 430 F N 2.491 122.488 119.950 0.078 0.000 2.427 430 F HA 0.566 5.093 4.527 0.000 0.000 0.346 430 F C -0.183 175.676 175.800 0.099 0.000 1.120 430 F CA -0.373 57.673 58.000 0.077 0.000 1.033 430 F CB 1.329 40.367 39.000 0.063 0.000 1.126 430 F HN 0.495 nan 8.300 nan 0.000 0.462 431 S N 5.962 121.240 115.700 -0.703 0.000 2.595 431 S HA 0.857 5.327 4.470 0.000 0.000 0.281 431 S C -1.483 172.649 174.600 -0.780 0.000 1.117 431 S CA -0.464 57.334 58.200 -0.670 0.000 0.873 431 S CB 2.051 65.055 63.200 -0.326 0.000 1.108 431 S HN 1.014 nan 8.310 nan 0.000 0.477 432 Y N -1.349 118.506 120.300 -0.743 0.000 2.677 432 Y HA 0.796 5.346 4.550 0.000 0.000 0.334 432 Y C -1.677 173.914 175.900 -0.516 0.000 1.196 432 Y CA -1.365 56.410 58.100 -0.541 0.000 1.059 432 Y CB 0.861 39.071 38.460 -0.417 0.000 1.315 432 Y HN 0.749 nan 8.280 nan 0.000 0.455 433 V N 1.920 121.679 119.914 -0.258 0.000 2.540 433 V HA 0.928 5.048 4.120 0.000 0.000 0.302 433 V C -0.889 175.045 176.094 -0.267 0.000 1.035 433 V CA -0.351 61.648 62.300 -0.502 0.000 0.873 433 V CB 1.124 32.302 31.823 -1.075 0.000 0.992 433 V HN 1.375 nan 8.190 nan 0.000 0.428 434 A N 6.726 129.419 122.820 -0.212 0.000 2.258 434 A HA 0.805 5.125 4.320 0.000 0.000 0.316 434 A C -0.838 176.586 177.584 -0.267 0.000 1.279 434 A CA -0.433 51.539 52.037 -0.109 0.000 0.876 434 A CB 0.290 19.330 19.000 0.067 0.000 1.170 434 A HN 0.758 nan 8.150 nan 0.000 0.520 435 F N 1.958 121.903 119.950 -0.007 0.000 2.410 435 F HA 0.420 4.947 4.527 0.000 0.000 0.348 435 F C 0.828 176.617 175.800 -0.017 0.000 1.106 435 F CA 0.229 58.217 58.000 -0.020 0.000 1.163 435 F CB 1.338 40.318 39.000 -0.033 0.000 1.129 435 F HN 0.408 nan 8.300 nan 0.000 0.516 436 K N 0.663 121.147 120.400 0.140 0.000 2.316 436 K HA 0.322 4.642 4.320 0.000 0.000 0.251 436 K C -0.087 176.553 176.600 0.066 0.000 0.934 436 K CA -0.807 55.526 56.287 0.076 0.000 0.802 436 K CB 1.940 34.461 32.500 0.035 0.000 1.171 436 K HN 0.634 nan 8.250 nan 0.000 0.426 437 T N -0.569 114.011 114.554 0.043 0.000 3.607 437 T HA 0.134 4.484 4.350 0.000 0.000 0.225 437 T C 0.030 174.745 174.700 0.025 0.000 0.904 437 T CA -0.459 61.660 62.100 0.031 0.000 0.962 437 T CB -0.683 68.194 68.868 0.015 0.000 1.221 437 T HN 0.451 nan 8.240 nan 0.000 0.641 438 N N 1.096 119.813 118.700 0.029 0.000 2.516 438 N HA 0.042 4.782 4.740 0.000 0.000 0.268 438 N C -0.260 175.264 175.510 0.023 0.000 1.096 438 N CA -0.361 52.702 53.050 0.022 0.000 0.954 438 N CB 2.112 40.609 38.487 0.016 0.000 1.676 438 N HN 0.377 nan 8.380 nan 0.000 0.490 439 D N 1.089 121.503 120.400 0.024 0.000 2.348 439 D HA -0.060 4.580 4.640 0.000 0.000 0.216 439 D C -0.218 176.090 176.300 0.014 0.000 0.970 439 D CA 0.686 54.702 54.000 0.027 0.000 0.889 439 D CB 0.475 41.298 40.800 0.038 0.000 0.912 439 D HN 0.249 nan 8.370 nan 0.000 0.524 440 R N 0.826 121.329 120.500 0.006 0.000 2.738 440 R HA 0.427 4.767 4.340 0.000 0.000 0.280 440 R C -0.639 175.656 176.300 -0.008 0.000 1.456 440 R CA -0.614 55.483 56.100 -0.004 0.000 1.612 440 R CB 0.927 31.224 30.300 -0.005 0.000 1.286 440 R HN 0.060 nan 8.270 nan 0.000 0.660 441 A N 0.688 123.502 122.820 -0.010 0.000 2.484 441 A HA 0.475 4.795 4.320 0.000 0.000 0.268 441 A C 0.729 178.295 177.584 -0.030 0.000 1.114 441 A CA 0.189 52.220 52.037 -0.010 0.000 0.780 441 A CB 0.197 19.193 19.000 -0.008 0.000 1.061 441 A HN 0.460 nan 8.150 nan 0.000 0.505 442 G N 1.921 110.708 108.800 -0.022 0.000 2.356 442 G HA2 0.534 4.494 3.960 0.000 0.000 0.298 442 G HA3 0.534 4.494 3.960 0.000 0.000 0.298 442 G C 0.017 174.885 174.900 -0.052 0.000 1.145 442 G CA -0.533 44.541 45.100 -0.043 0.000 0.850 442 G HN 1.190 nan 8.290 nan 0.000 0.487 443 I N 0.226 120.736 120.570 -0.099 0.000 2.493 443 I HA 0.837 5.007 4.170 0.000 0.000 0.298 443 I C -0.030 175.974 176.117 -0.188 0.000 0.998 443 I CA -1.236 59.998 61.300 -0.110 0.000 1.137 443 I CB 2.432 40.363 38.000 -0.116 0.000 1.310 443 I HN 0.495 nan 8.210 nan 0.000 0.445 444 A N 6.417 129.012 122.820 -0.375 0.000 2.258 444 A HA 0.603 4.923 4.320 0.000 0.000 0.316 444 A C -0.202 177.224 177.584 -0.262 0.000 1.279 444 A CA -0.761 50.995 52.037 -0.468 0.000 0.876 444 A CB 0.531 18.921 19.000 -1.017 0.000 1.170 444 A HN 0.854 nan 8.150 nan 0.000 0.520 445 R N 2.092 122.554 120.500 -0.063 0.000 2.308 445 R HA 0.311 4.651 4.340 0.000 0.000 0.305 445 R C -0.001 176.346 176.300 0.078 0.000 1.053 445 R CA -0.679 55.467 56.100 0.077 0.000 0.957 445 R CB 0.771 31.141 30.300 0.117 0.000 1.022 445 R HN 0.589 nan 8.270 nan 0.000 0.461 446 L N 1.821 123.119 121.223 0.126 0.000 2.477 446 L HA 0.310 4.650 4.340 0.000 0.000 0.220 446 L C 0.468 177.390 176.870 0.087 0.000 1.106 446 L CA 0.768 55.683 54.840 0.125 0.000 0.851 446 L CB -0.264 41.887 42.059 0.154 0.000 0.994 446 L HN 0.736 nan 8.230 nan 0.000 0.462 447 A N -2.407 120.462 122.820 0.083 0.000 2.593 447 A HA 0.788 5.108 4.320 0.000 0.000 0.290 447 A C 0.057 177.682 177.584 0.068 0.000 1.126 447 A CA -0.047 52.023 52.037 0.055 0.000 0.695 447 A CB 1.027 20.048 19.000 0.035 0.000 1.290 447 A HN 0.355 nan 8.150 nan 0.000 0.414 448 G N -0.843 107.991 108.800 0.057 0.000 2.631 448 G HA2 0.134 4.094 3.960 0.000 0.000 0.504 448 G HA3 0.134 4.094 3.960 0.000 0.000 0.504 448 G C 0.602 175.535 174.900 0.055 0.000 1.306 448 G CA 0.439 45.583 45.100 0.074 0.000 0.897 448 G HN 1.392 nan 8.290 nan 0.000 0.520 449 T N 0.272 114.858 114.554 0.054 0.000 2.788 449 T HA 0.016 4.366 4.350 0.000 0.000 0.268 449 T C 2.358 177.076 174.700 0.031 0.000 1.044 449 T CA 2.247 64.364 62.100 0.027 0.000 1.139 449 T CB -0.247 68.631 68.868 0.017 0.000 0.867 449 T HN 0.672 nan 8.240 nan 0.000 0.454 450 S N 1.656 117.382 115.700 0.043 0.000 2.614 450 S HA 0.190 4.660 4.470 0.000 0.000 0.230 450 S C 0.795 175.416 174.600 0.035 0.000 0.952 450 S CA -0.490 57.729 58.200 0.031 0.000 0.949 450 S CB -0.066 63.148 63.200 0.023 0.000 0.786 450 S HN 0.624 nan 8.310 nan 0.000 0.478 451 S N 0.491 116.218 115.700 0.046 0.000 2.584 451 S HA 0.222 4.692 4.470 0.000 0.000 0.270 451 S C 1.537 176.170 174.600 0.055 0.000 1.346 451 S CA -0.722 57.511 58.200 0.054 0.000 1.018 451 S CB 0.668 63.904 63.200 0.060 0.000 0.899 451 S HN 0.030 nan 8.310 nan 0.000 0.542 452 V N 2.227 122.181 119.914 0.068 0.000 2.324 452 V HA -0.221 3.899 4.120 0.000 0.000 0.250 452 V C 2.309 178.462 176.094 0.100 0.000 1.060 452 V CA 2.186 64.539 62.300 0.088 0.000 1.042 452 V CB -1.030 30.872 31.823 0.131 0.000 0.650 452 V HN 0.853 nan 8.190 nan 0.000 0.450 453 I N 0.262 120.899 120.570 0.111 0.000 2.226 453 I HA -0.264 3.906 4.170 0.000 0.000 0.245 453 I C 2.220 178.390 176.117 0.087 0.000 1.100 453 I CA 1.924 63.300 61.300 0.126 0.000 1.374 453 I CB -0.671 37.393 38.000 0.107 0.000 1.057 453 I HN 0.471 nan 8.210 nan 0.000 0.413 454 N N 0.984 119.720 118.700 0.060 0.000 2.289 454 N HA -0.171 4.569 4.740 0.000 0.000 0.184 454 N C 0.986 176.521 175.510 0.041 0.000 1.016 454 N CA 1.080 54.155 53.050 0.043 0.000 0.872 454 N CB -0.162 38.343 38.487 0.030 0.000 0.973 454 N HN 0.384 nan 8.380 nan 0.000 0.433 455 N N 0.073 118.801 118.700 0.046 0.000 2.336 455 N HA 0.171 4.911 4.740 0.000 0.000 0.189 455 N C -0.514 175.021 175.510 0.042 0.000 1.113 455 N CA 0.083 53.156 53.050 0.038 0.000 0.858 455 N CB 0.450 38.957 38.487 0.034 0.000 0.970 455 N HN 0.109 nan 8.380 nan 0.000 0.471 456 L N 1.071 122.326 121.223 0.054 0.000 2.357 456 L HA 0.423 4.763 4.340 0.000 0.000 0.273 456 L C -2.052 174.844 176.870 0.042 0.000 1.080 456 L CA -2.051 52.819 54.840 0.050 0.000 0.803 456 L CB 0.862 42.962 42.059 0.068 0.000 1.174 456 L HN -0.167 nan 8.230 nan 0.000 0.443 457 P HA -0.019 nan 4.420 nan 0.000 0.269 457 P C 0.467 177.786 177.300 0.032 0.000 1.209 457 P CA -0.378 62.736 63.100 0.025 0.000 0.776 457 P CB 0.680 32.389 31.700 0.016 0.000 0.876 458 L N 2.929 124.170 121.223 0.030 0.000 1.997 458 L HA -0.249 4.091 4.340 0.000 0.000 0.216 458 L C 1.542 178.434 176.870 0.037 0.000 1.074 458 L CA 2.176 57.038 54.840 0.036 0.000 0.763 458 L CB -1.087 40.988 42.059 0.027 0.000 0.890 458 L HN 0.311 nan 8.230 nan 0.000 0.434 459 D N -1.165 119.249 120.400 0.024 0.000 2.178 459 D HA -0.151 4.489 4.640 0.000 0.000 0.201 459 D C 2.310 178.617 176.300 0.012 0.000 0.980 459 D CA 1.589 55.600 54.000 0.018 0.000 0.842 459 D CB -0.196 40.610 40.800 0.010 0.000 0.948 459 D HN 0.428 nan 8.370 nan 0.000 0.472 460 V N -0.524 119.395 119.914 0.008 0.000 2.719 460 V HA -0.112 4.008 4.120 0.000 0.000 0.252 460 V C 2.085 178.169 176.094 -0.017 0.000 1.065 460 V CA 0.925 63.216 62.300 -0.014 0.000 1.086 460 V CB -0.168 31.643 31.823 -0.020 0.000 0.700 460 V HN -0.018 nan 8.190 nan 0.000 0.467 461 V N 1.425 121.364 119.914 0.041 0.000 2.261 461 V HA -0.168 3.952 4.120 0.000 0.000 0.246 461 V C 3.141 179.324 176.094 0.148 0.000 1.047 461 V CA 2.345 64.722 62.300 0.128 0.000 1.015 461 V CB -1.529 30.402 31.823 0.181 0.000 0.642 461 V HN 0.670 nan 8.190 nan 0.000 0.446 462 A N 0.043 122.922 122.820 0.099 0.000 1.883 462 A HA -0.167 4.153 4.320 0.000 0.000 0.217 462 A C 2.405 180.021 177.584 0.053 0.000 1.186 462 A CA 2.380 54.469 52.037 0.088 0.000 0.624 462 A CB -0.865 18.167 19.000 0.054 0.000 0.822 462 A HN 0.595 nan 8.150 nan 0.000 0.444 463 A N -1.345 121.479 122.820 0.007 0.000 1.930 463 A HA -0.035 4.285 4.320 0.000 0.000 0.217 463 A C 2.298 179.837 177.584 -0.075 0.000 1.175 463 A CA 2.187 54.210 52.037 -0.024 0.000 0.627 463 A CB -1.185 17.796 19.000 -0.031 0.000 0.815 463 A HN 0.431 nan 8.150 nan 0.000 0.443 464 T N -0.484 113.973 114.554 -0.162 0.000 2.674 464 T HA -0.103 4.247 4.350 0.000 0.000 0.265 464 T C 1.095 175.545 174.700 -0.417 0.000 1.039 464 T CA 1.741 63.613 62.100 -0.381 0.000 1.150 464 T CB -0.384 68.082 68.868 -0.669 0.000 0.864 464 T HN 0.454 nan 8.240 nan 0.000 0.427 465 F N 0.907 120.859 119.950 0.004 0.000 2.727 465 F HA 0.382 4.909 4.527 0.000 0.000 0.302 465 F C 1.054 176.854 175.800 0.001 0.000 1.097 465 F CA -0.658 57.344 58.000 0.003 0.000 1.330 465 F CB -0.596 38.407 39.000 0.005 0.000 1.084 465 F HN 0.039 nan 8.300 nan 0.000 0.578 466 N N 1.609 120.377 118.700 0.114 0.000 2.727 466 N HA -0.215 4.525 4.740 0.000 0.000 0.251 466 N C -1.046 174.516 175.510 0.087 0.000 1.040 466 N CA 0.341 53.436 53.050 0.075 0.000 0.712 466 N CB -1.332 37.186 38.487 0.052 0.000 0.912 466 N HN 0.324 nan 8.380 nan 0.000 0.545 467 L N 0.261 121.546 121.223 0.104 0.000 2.332 467 L HA 0.435 4.775 4.340 0.000 0.000 0.269 467 L C 1.018 177.921 176.870 0.054 0.000 1.016 467 L CA -0.955 53.932 54.840 0.078 0.000 0.809 467 L CB 1.261 43.376 42.059 0.094 0.000 1.280 467 L HN 0.169 nan 8.230 nan 0.000 0.447 468 Q N 0.587 120.409 119.800 0.037 0.000 2.340 468 Q HA 0.234 4.574 4.340 0.000 0.000 0.249 468 Q C 0.692 176.710 176.000 0.029 0.000 0.957 468 Q CA -0.467 55.353 55.803 0.028 0.000 0.882 468 Q CB 1.266 30.015 28.738 0.019 0.000 1.235 468 Q HN 0.427 nan 8.270 nan 0.000 0.439 469 R N 1.152 121.667 120.500 0.025 0.000 2.159 469 R HA -0.270 4.070 4.340 0.000 0.000 0.252 469 R C 1.391 177.704 176.300 0.021 0.000 1.144 469 R CA 1.873 57.987 56.100 0.024 0.000 0.961 469 R CB -0.203 30.107 30.300 0.017 0.000 0.877 469 R HN 0.610 nan 8.270 nan 0.000 0.444 470 N N 0.387 119.096 118.700 0.015 0.000 2.270 470 N HA -0.111 4.629 4.740 0.000 0.000 0.181 470 N C 1.482 176.997 175.510 0.008 0.000 1.016 470 N CA 1.027 54.083 53.050 0.010 0.000 0.870 470 N CB -0.046 38.445 38.487 0.006 0.000 0.979 470 N HN 0.402 nan 8.380 nan 0.000 0.431 471 E N 0.752 120.958 120.200 0.011 0.000 2.106 471 E HA -0.063 4.287 4.350 0.000 0.000 0.192 471 E C 1.876 178.481 176.600 0.008 0.000 0.984 471 E CA 0.952 57.356 56.400 0.007 0.000 0.806 471 E CB -0.040 29.666 29.700 0.010 0.000 0.750 471 E HN 0.319 nan 8.360 nan 0.000 0.458 472 A N 1.589 124.425 122.820 0.026 0.000 1.933 472 A HA -0.188 4.132 4.320 0.000 0.000 0.218 472 A C 2.054 179.652 177.584 0.023 0.000 1.175 472 A CA 1.149 53.210 52.037 0.039 0.000 0.628 472 A CB -0.350 18.690 19.000 0.066 0.000 0.814 472 A HN 0.075 nan 8.150 nan 0.000 0.444 473 R N -0.548 119.962 120.500 0.016 0.000 2.091 473 R HA -0.175 4.165 4.340 0.000 0.000 0.238 473 R C 2.437 178.736 176.300 -0.001 0.000 1.136 473 R CA 1.782 57.887 56.100 0.008 0.000 0.959 473 R CB -0.357 29.946 30.300 0.005 0.000 0.856 473 R HN 0.706 nan 8.270 nan 0.000 0.437 474 Q N 0.269 120.065 119.800 -0.006 0.000 2.119 474 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 474 Q C 2.093 178.080 176.000 -0.022 0.000 0.972 474 Q CA 0.916 56.711 55.803 -0.015 0.000 0.847 474 Q CB -0.139 28.590 28.738 -0.016 0.000 0.903 474 Q HN 0.157 nan 8.270 nan 0.000 0.433 475 L N 1.222 122.430 121.223 -0.025 0.000 2.127 475 L HA -0.196 4.144 4.340 0.000 0.000 0.211 475 L C 1.742 178.597 176.870 -0.026 0.000 1.089 475 L CA 1.828 56.641 54.840 -0.044 0.000 0.757 475 L CB -0.104 41.914 42.059 -0.068 0.000 0.899 475 L HN 0.029 nan 8.230 nan 0.000 0.434 476 K N -1.807 118.589 120.400 -0.008 0.000 2.098 476 K HA 0.054 4.374 4.320 0.000 0.000 0.203 476 K C 1.893 178.487 176.600 -0.010 0.000 1.051 476 K CA 1.290 57.578 56.287 0.001 0.000 0.957 476 K CB 0.047 32.554 32.500 0.011 0.000 0.738 476 K HN 0.263 nan 8.250 nan 0.000 0.447 477 S N 0.986 116.676 115.700 -0.016 0.000 2.483 477 S HA 0.034 4.504 4.470 0.000 0.000 0.221 477 S C 1.345 175.922 174.600 -0.039 0.000 1.030 477 S CA 0.301 58.485 58.200 -0.027 0.000 0.925 477 S CB -0.034 63.152 63.200 -0.025 0.000 0.795 477 S HN 0.220 nan 8.310 nan 0.000 0.511 478 N N 2.429 121.109 118.700 -0.032 0.000 2.381 478 N HA 0.006 4.746 4.740 0.000 0.000 0.182 478 N C 0.287 175.775 175.510 -0.036 0.000 1.025 478 N CA 0.634 53.664 53.050 -0.033 0.000 0.888 478 N CB -0.332 38.141 38.487 -0.023 0.000 0.965 478 N HN 0.290 nan 8.380 nan 0.000 0.438 479 N N 0.692 119.374 118.700 -0.030 0.000 2.457 479 N HA 0.217 4.957 4.740 0.000 0.000 0.250 479 N C -2.228 173.232 175.510 -0.084 0.000 0.982 479 N CA -1.980 51.059 53.050 -0.018 0.000 0.941 479 N CB 1.564 40.071 38.487 0.033 0.000 1.120 479 N HN -0.097 nan 8.380 nan 0.000 0.505 480 P HA 0.182 nan 4.420 nan 0.000 0.245 480 P C -0.662 176.368 177.300 -0.450 0.000 1.206 480 P CA 0.457 63.304 63.100 -0.421 0.000 0.781 480 P CB 0.070 31.351 31.700 -0.699 0.000 0.994 481 F N -0.180 119.771 119.950 0.001 0.000 2.425 481 F HA 0.397 4.924 4.527 0.000 0.000 0.331 481 F C 1.888 177.705 175.800 0.028 0.000 1.085 481 F CA -0.916 57.089 58.000 0.007 0.000 1.028 481 F CB 1.164 40.160 39.000 -0.007 0.000 1.177 481 F HN -0.368 nan 8.300 nan 0.000 0.487 482 K N 1.243 121.795 120.400 0.254 0.000 1.967 482 K HA -0.125 4.195 4.320 0.000 0.000 0.212 482 K C 1.298 178.047 176.600 0.248 0.000 1.044 482 K CA 2.017 58.419 56.287 0.190 0.000 0.942 482 K CB -0.188 32.404 32.500 0.155 0.000 0.726 482 K HN 0.605 nan 8.250 nan 0.000 0.440 483 F N -0.465 119.519 119.950 0.056 0.000 2.640 483 F HA 0.319 4.846 4.527 0.000 0.000 0.285 483 F C -0.536 175.300 175.800 0.061 0.000 1.031 483 F CA -0.593 57.422 58.000 0.024 0.000 1.240 483 F CB 0.598 39.574 39.000 -0.039 0.000 1.011 483 F HN -0.122 nan 8.300 nan 0.000 0.656 484 L N 1.793 123.049 121.223 0.055 0.000 2.307 484 L HA 0.445 4.785 4.340 0.000 0.000 0.282 484 L C -0.339 176.435 176.870 -0.160 0.000 1.051 484 L CA -0.973 53.811 54.840 -0.093 0.000 0.804 484 L CB 1.044 43.043 42.059 -0.099 0.000 1.197 484 L HN -0.071 nan 8.230 nan 0.000 0.431 485 V N 5.488 125.297 119.914 -0.176 0.000 2.407 485 V HA 0.623 4.743 4.120 0.000 0.000 0.291 485 V C -2.361 173.602 176.094 -0.217 0.000 1.018 485 V CA -2.005 60.196 62.300 -0.164 0.000 0.842 485 V CB 1.883 33.680 31.823 -0.044 0.000 0.996 485 V HN 0.629 nan 8.190 nan 0.000 0.426 486 P HA 0.179 nan 4.420 nan 0.000 0.269 486 P C -0.221 177.013 177.300 -0.110 0.000 1.211 486 P CA 0.263 63.218 63.100 -0.241 0.000 0.781 486 P CB 0.414 31.950 31.700 -0.273 0.000 0.877 487 A N 2.767 125.545 122.820 -0.070 0.000 2.520 487 A HA 0.114 4.434 4.320 0.000 0.000 0.245 487 A C 0.773 178.343 177.584 -0.022 0.000 1.072 487 A CA -0.206 51.808 52.037 -0.039 0.000 0.761 487 A CB -0.313 18.676 19.000 -0.019 0.000 1.004 487 A HN 0.615 nan 8.150 nan 0.000 0.499 488 R N 1.985 122.474 120.500 -0.019 0.000 2.756 488 R HA 0.235 4.575 4.340 0.000 0.000 0.264 488 R C 0.337 176.636 176.300 -0.001 0.000 1.026 488 R CA 0.336 56.433 56.100 -0.005 0.000 1.121 488 R CB 0.177 30.471 30.300 -0.010 0.000 0.999 488 R HN 0.863 nan 8.270 nan 0.000 0.449 489 E N 0.000 120.204 120.200 0.007 0.000 2.725 489 E HA 0.000 4.350 4.350 0.000 0.000 0.291 489 E CA 0.000 56.404 56.400 0.007 0.000 0.976 489 E CB 0.000 29.701 29.700 0.002 0.000 0.812 489 E HN 0.000 nan 8.360 nan 0.000 0.440