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 3fky_1_S DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.106 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.225 109.031 108.800 0.011 0.000 2.258 22 G HA2 -0.315 3.646 3.960 0.001 0.000 0.233 22 G HA3 -0.315 3.646 3.960 0.001 0.000 0.233 22 G C 0.245 175.150 174.900 0.008 0.000 1.006 22 G CA 0.247 45.352 45.100 0.008 0.000 0.620 22 G HN 0.346 nan 8.290 nan 0.000 0.511 23 R N -0.351 120.154 120.500 0.009 0.000 2.553 23 R HA 0.761 5.101 4.340 0.001 0.000 0.263 23 R C -0.267 176.044 176.300 0.018 0.000 1.066 23 R CA -0.707 55.397 56.100 0.008 0.000 1.135 23 R CB 0.781 31.083 30.300 0.002 0.000 1.148 23 R HN 0.138 nan 8.270 nan 0.000 0.558 24 I N 1.631 122.211 120.570 0.017 0.000 2.569 24 I HA 0.381 4.551 4.170 0.001 0.000 0.296 24 I C -0.358 175.784 176.117 0.042 0.000 1.028 24 I CA -1.000 60.321 61.300 0.035 0.000 1.082 24 I CB 1.923 39.941 38.000 0.029 0.000 1.264 24 I HN 0.476 nan 8.210 nan 0.000 0.429 25 I N 4.590 125.203 120.570 0.072 0.000 2.354 25 I HA 0.592 4.762 4.170 0.001 0.000 0.292 25 I C 0.118 176.316 176.117 0.134 0.000 0.989 25 I CA -0.682 60.673 61.300 0.091 0.000 1.188 25 I CB 1.772 39.835 38.000 0.105 0.000 1.342 25 I HN 0.603 nan 8.210 nan 0.000 0.457 26 A N 4.905 127.816 122.820 0.151 0.000 2.273 26 A HA 0.558 4.878 4.320 0.001 0.000 0.315 26 A C -0.526 177.267 177.584 0.350 0.000 1.256 26 A CA -0.489 51.690 52.037 0.236 0.000 0.851 26 A CB 0.903 20.058 19.000 0.259 0.000 1.172 26 A HN 0.691 nan 8.150 nan 0.000 0.508 27 E N 1.790 122.190 120.200 0.333 0.000 2.167 27 E HA 0.441 4.791 4.350 0.001 0.000 0.284 27 E C -1.596 175.246 176.600 0.403 0.000 1.016 27 E CA -0.035 56.580 56.400 0.359 0.000 0.817 27 E CB 0.248 30.108 29.700 0.265 0.000 1.080 27 E HN 0.484 nan 8.360 nan 0.000 0.397 28 Y N 3.096 123.578 120.300 0.302 0.000 2.327 28 Y HA 0.345 4.895 4.550 0.001 0.000 0.336 28 Y C -0.191 175.836 175.900 0.210 0.000 1.035 28 Y CA -0.745 57.550 58.100 0.325 0.000 1.165 28 Y CB 1.130 39.920 38.460 0.550 0.000 1.181 28 Y HN 0.238 nan 8.280 nan 0.000 0.494 29 V N 4.886 124.882 119.914 0.136 0.000 2.495 29 V HA 0.484 4.604 4.120 0.001 0.000 0.298 29 V C -0.710 175.432 176.094 0.081 0.000 1.031 29 V CA -0.991 61.227 62.300 -0.136 0.000 0.871 29 V CB 0.920 32.441 31.823 -0.504 0.000 0.988 29 V HN 0.846 nan 8.190 nan 0.000 0.432 30 W N 4.118 125.273 121.300 -0.243 0.000 3.039 30 W HA 0.868 5.529 4.660 0.001 0.000 0.354 30 W C -1.657 174.641 176.519 -0.368 0.000 1.206 30 W CA -1.223 55.961 57.345 -0.268 0.000 1.134 30 W CB 1.004 30.324 29.460 -0.232 0.000 1.493 30 W HN 0.359 nan 8.180 nan 0.000 0.591 31 I N 3.174 123.623 120.570 -0.201 0.000 2.359 31 I HA 0.212 4.382 4.170 0.001 0.000 0.294 31 I C -0.021 175.964 176.117 -0.220 0.000 0.987 31 I CA -0.732 60.302 61.300 -0.443 0.000 1.225 31 I CB 0.991 38.592 38.000 -0.665 0.000 1.366 31 I HN 0.513 nan 8.210 nan 0.000 0.466 32 D N 4.291 124.484 120.400 -0.346 0.000 2.539 32 D HA 0.183 4.824 4.640 0.001 0.000 0.276 32 D C 0.994 176.924 176.300 -0.616 0.000 1.206 32 D CA -0.667 53.145 54.000 -0.313 0.000 1.081 32 D CB 0.813 41.420 40.800 -0.321 0.000 1.142 32 D HN 0.569 nan 8.370 nan 0.000 0.595 33 G N -1.726 106.599 108.800 -0.792 0.000 3.088 33 G HA2 0.172 4.132 3.960 0.001 0.000 0.212 33 G HA3 0.172 4.132 3.960 0.001 0.000 0.212 33 G C 0.759 175.172 174.900 -0.812 0.000 1.173 33 G CA 0.876 45.014 45.100 -1.604 0.000 0.779 33 G HN 0.759 nan 8.290 nan 0.000 0.540 34 T N -3.562 110.714 114.554 -0.463 0.000 2.780 34 T HA 0.525 4.876 4.350 0.001 0.000 0.263 34 T C 1.344 175.932 174.700 -0.186 0.000 0.993 34 T CA 0.263 62.222 62.100 -0.236 0.000 1.010 34 T CB 1.462 70.234 68.868 -0.159 0.000 1.642 34 T HN 0.053 nan 8.240 nan 0.000 0.587 35 G N 0.522 109.275 108.800 -0.078 0.000 3.518 35 G HA2 0.377 4.338 3.960 0.001 0.000 0.273 35 G HA3 0.377 4.338 3.960 0.001 0.000 0.273 35 G C -0.296 174.612 174.900 0.013 0.000 1.199 35 G CA -0.582 44.520 45.100 0.003 0.000 0.899 35 G HN 0.658 nan 8.290 nan 0.000 0.533 36 N N -0.597 118.034 118.700 -0.115 0.000 2.453 36 N HA 0.608 5.348 4.740 0.001 0.000 0.290 36 N C -0.661 174.678 175.510 -0.286 0.000 1.250 36 N CA -0.830 52.119 53.050 -0.169 0.000 0.815 36 N CB 1.686 40.030 38.487 -0.239 0.000 1.381 36 N HN -0.214 nan 8.380 nan 0.000 0.510 37 L N 0.996 122.044 121.223 -0.292 0.000 2.421 37 L HA 0.516 4.857 4.340 0.001 0.000 0.263 37 L C 0.450 176.985 176.870 -0.558 0.000 1.122 37 L CA -0.057 54.554 54.840 -0.382 0.000 0.804 37 L CB 0.222 42.203 42.059 -0.130 0.000 1.150 37 L HN 0.503 nan 8.230 nan 0.000 0.457 38 R N 0.806 120.747 120.500 -0.933 0.000 2.837 38 R HA 0.731 5.071 4.340 0.001 0.000 0.271 38 R C -0.858 174.666 176.300 -1.293 0.000 0.993 38 R CA -0.651 54.745 56.100 -1.173 0.000 0.931 38 R CB 2.210 31.516 30.300 -1.657 0.000 1.206 38 R HN 0.780 nan 8.270 nan 0.000 0.474 39 S N 0.097 115.286 115.700 -0.851 0.000 2.547 39 S HA 0.627 5.097 4.470 0.001 0.000 0.270 39 S C -1.293 173.244 174.600 -0.105 0.000 1.150 39 S CA -0.997 56.944 58.200 -0.432 0.000 0.850 39 S CB 2.491 65.583 63.200 -0.180 0.000 1.118 39 S HN 0.627 nan 8.310 nan 0.000 0.461 40 K N 0.615 121.105 120.400 0.150 0.000 2.509 40 K HA 0.820 5.140 4.320 0.001 0.000 0.266 40 K C -0.261 176.567 176.600 0.380 0.000 0.987 40 K CA -1.168 55.234 56.287 0.192 0.000 0.868 40 K CB 1.646 34.198 32.500 0.087 0.000 1.421 40 K HN 0.846 nan 8.250 nan 0.000 0.444 41 G N 0.813 109.829 108.800 0.360 0.000 2.453 41 G HA2 0.665 4.626 3.960 0.001 0.000 0.323 41 G HA3 0.665 4.626 3.960 0.001 0.000 0.323 41 G C -1.168 173.909 174.900 0.295 0.000 1.198 41 G CA -1.067 44.241 45.100 0.347 0.000 0.959 41 G HN 0.721 nan 8.290 nan 0.000 0.482 42 R N -0.243 120.308 120.500 0.083 0.000 2.673 42 R HA 0.613 4.953 4.340 0.001 0.000 0.281 42 R C -0.946 175.302 176.300 -0.086 0.000 0.991 42 R CA -0.730 55.284 56.100 -0.143 0.000 0.896 42 R CB 1.249 31.137 30.300 -0.687 0.000 1.201 42 R HN 0.357 nan 8.270 nan 0.000 0.457 43 T N 3.610 118.119 114.554 -0.075 0.000 2.884 43 T HA 0.304 4.654 4.350 0.001 0.000 0.298 43 T C 0.178 174.829 174.700 -0.082 0.000 0.998 43 T CA -0.247 61.825 62.100 -0.047 0.000 1.124 43 T CB 0.458 69.308 68.868 -0.030 0.000 0.931 43 T HN 0.293 nan 8.240 nan 0.000 0.531 44 L N 2.754 123.947 121.223 -0.050 0.000 2.341 44 L HA 0.467 4.807 4.340 0.001 0.000 0.267 44 L C 1.282 178.129 176.870 -0.038 0.000 1.009 44 L CA -1.197 53.608 54.840 -0.059 0.000 0.819 44 L CB 1.658 43.688 42.059 -0.048 0.000 1.323 44 L HN 0.464 nan 8.230 nan 0.000 0.425 45 K N 1.076 121.450 120.400 -0.042 0.000 2.148 45 K HA -0.032 4.289 4.320 0.001 0.000 0.204 45 K C 0.341 176.929 176.600 -0.020 0.000 1.050 45 K CA 1.094 57.363 56.287 -0.030 0.000 0.942 45 K CB 0.081 32.561 32.500 -0.032 0.000 0.724 45 K HN 0.511 nan 8.250 nan 0.000 0.446 46 K N 0.496 120.883 120.400 -0.022 0.000 2.508 46 K HA 0.192 4.512 4.320 0.001 0.000 0.260 46 K C -0.774 175.817 176.600 -0.014 0.000 0.949 46 K CA -0.782 55.496 56.287 -0.015 0.000 0.834 46 K CB 2.184 34.673 32.500 -0.018 0.000 1.365 46 K HN -0.207 nan 8.250 nan 0.000 0.437 47 R N 3.006 123.504 120.500 -0.002 0.000 2.638 47 R HA 0.001 4.342 4.340 0.001 0.000 0.268 47 R C -0.279 176.013 176.300 -0.014 0.000 1.006 47 R CA 0.015 56.119 56.100 0.006 0.000 1.088 47 R CB 0.237 30.548 30.300 0.018 0.000 0.950 47 R HN 0.456 nan 8.270 nan 0.000 0.419 48 I N 4.315 124.870 120.570 -0.025 0.000 2.396 48 I HA 0.082 4.253 4.170 0.001 0.000 0.292 48 I C 1.317 177.423 176.117 -0.020 0.000 0.999 48 I CA 0.051 61.295 61.300 -0.093 0.000 1.310 48 I CB 1.536 39.377 38.000 -0.265 0.000 1.404 48 I HN 0.822 nan 8.210 nan 0.000 0.496 49 T N -0.098 114.444 114.554 -0.021 0.000 3.016 49 T HA 0.204 4.555 4.350 0.001 0.000 0.271 49 T C 0.377 175.135 174.700 0.096 0.000 0.968 49 T CA -0.171 61.968 62.100 0.065 0.000 0.891 49 T CB 0.168 69.057 68.868 0.035 0.000 1.149 49 T HN 0.605 nan 8.240 nan 0.000 0.524 50 S N 0.272 115.982 115.700 0.017 0.000 2.537 50 S HA 0.467 4.937 4.470 0.001 0.000 0.271 50 S C 0.674 175.237 174.600 -0.063 0.000 1.148 50 S CA -0.962 57.278 58.200 0.067 0.000 0.868 50 S CB 0.588 63.814 63.200 0.044 0.000 1.115 50 S HN 0.157 nan 8.310 nan 0.000 0.461 51 I N 0.913 121.519 120.570 0.060 0.000 2.300 51 I HA -0.203 3.967 4.170 0.001 0.000 0.252 51 I C 1.591 177.668 176.117 -0.066 0.000 1.119 51 I CA 1.419 62.704 61.300 -0.025 0.000 1.384 51 I CB -0.708 37.346 38.000 0.089 0.000 1.062 51 I HN 0.639 nan 8.210 nan 0.000 0.426 52 D N 1.125 121.505 120.400 -0.034 0.000 2.221 52 D HA -0.183 4.457 4.640 0.001 0.000 0.204 52 D C 2.163 178.433 176.300 -0.050 0.000 0.982 52 D CA 1.212 55.194 54.000 -0.030 0.000 0.857 52 D CB -0.203 40.587 40.800 -0.016 0.000 0.934 52 D HN 0.583 nan 8.370 nan 0.000 0.475 53 Q N -0.204 119.546 119.800 -0.083 0.000 2.435 53 Q HA 0.089 4.429 4.340 0.001 0.000 0.207 53 Q C 0.461 176.407 176.000 -0.090 0.000 0.956 53 Q CA 0.152 55.904 55.803 -0.087 0.000 0.917 53 Q CB 0.332 29.006 28.738 -0.105 0.000 0.997 53 Q HN 0.259 nan 8.270 nan 0.000 0.497 54 L N 3.540 124.700 121.223 -0.104 0.000 2.313 54 L HA 0.252 4.593 4.340 0.001 0.000 0.282 54 L C -1.956 174.930 176.870 0.027 0.000 1.092 54 L CA -1.948 52.860 54.840 -0.052 0.000 0.831 54 L CB 0.246 42.238 42.059 -0.111 0.000 1.159 54 L HN -0.046 nan 8.230 nan 0.000 0.442 55 P HA 0.101 nan 4.420 nan 0.000 0.274 55 P C -0.345 177.045 177.300 0.149 0.000 1.231 55 P CA -0.411 62.715 63.100 0.044 0.000 0.790 55 P CB 0.873 32.538 31.700 -0.059 0.000 0.951 56 E N 0.268 120.544 120.200 0.127 0.000 2.428 56 E HA 0.102 4.452 4.350 0.001 0.000 0.257 56 E C -0.733 176.029 176.600 0.271 0.000 1.197 56 E CA 0.413 56.940 56.400 0.212 0.000 0.974 56 E CB 0.341 30.138 29.700 0.162 0.000 0.976 56 E HN 0.425 nan 8.360 nan 0.000 0.463 57 W N 0.776 122.115 121.300 0.066 0.000 2.874 57 W HA 0.274 4.935 4.660 0.001 0.000 0.403 57 W C -1.457 174.990 176.519 -0.121 0.000 1.144 57 W CA -0.424 56.871 57.345 -0.083 0.000 1.175 57 W CB 0.522 29.809 29.460 -0.288 0.000 1.483 57 W HN 0.695 nan 8.180 nan 0.000 0.591 58 N N 0.657 119.165 118.700 -0.321 0.000 3.116 58 N HA 0.603 5.344 4.740 0.001 0.000 0.244 58 N C -1.548 173.560 175.510 -0.670 0.000 1.485 58 N CA -0.387 52.308 53.050 -0.592 0.000 0.884 58 N CB 2.600 40.622 38.487 -0.775 0.000 1.415 58 N HN 0.465 nan 8.380 nan 0.000 0.524 59 F N -2.199 117.325 119.950 -0.710 0.000 2.817 59 F HA 0.452 4.980 4.527 0.001 0.000 0.317 59 F C -1.439 174.141 175.800 -0.367 0.000 1.168 59 F CA -1.084 56.582 58.000 -0.556 0.000 0.911 59 F CB 0.761 39.391 39.000 -0.616 0.000 1.337 59 F HN 0.294 nan 8.300 nan 0.000 0.464 60 D N 1.026 121.404 120.400 -0.037 0.000 2.422 60 D HA 0.260 4.901 4.640 0.001 0.000 0.227 60 D C 1.254 177.571 176.300 0.028 0.000 1.190 60 D CA 0.312 54.259 54.000 -0.088 0.000 0.905 60 D CB 1.115 41.907 40.800 -0.012 0.000 1.034 60 D HN 0.874 nan 8.370 nan 0.000 0.507 61 G N 2.297 110.958 108.800 -0.232 0.000 2.498 61 G HA2 -0.245 3.715 3.960 0.001 0.000 0.219 61 G HA3 -0.245 3.715 3.960 0.001 0.000 0.219 61 G C 1.429 176.358 174.900 0.050 0.000 1.119 61 G CA 0.954 46.026 45.100 -0.046 0.000 0.766 61 G HN 0.535 nan 8.290 nan 0.000 0.552 62 S N -0.127 115.570 115.700 -0.005 0.000 2.489 62 S HA 0.049 4.519 4.470 0.001 0.000 0.228 62 S C 2.061 176.675 174.600 0.024 0.000 0.995 62 S CA 1.209 59.407 58.200 -0.002 0.000 0.934 62 S CB -0.019 63.165 63.200 -0.026 0.000 0.771 62 S HN 0.129 nan 8.310 nan 0.000 0.522 63 S N 1.300 117.033 115.700 0.054 0.000 2.575 63 S HA 0.117 4.587 4.470 0.001 0.000 0.215 63 S C 1.321 175.945 174.600 0.039 0.000 0.966 63 S CA 0.649 58.874 58.200 0.042 0.000 0.911 63 S CB 0.259 63.488 63.200 0.048 0.000 0.780 63 S HN 0.901 nan 8.310 nan 0.000 0.514 64 T N -1.448 113.152 114.554 0.076 0.000 3.170 64 T HA 0.268 4.619 4.350 0.001 0.000 0.288 64 T C 0.224 174.905 174.700 -0.032 0.000 0.992 64 T CA -0.353 61.764 62.100 0.028 0.000 0.909 64 T CB -0.227 68.712 68.868 0.119 0.000 1.133 64 T HN 0.113 nan 8.240 nan 0.000 0.530 65 N N 1.675 120.371 118.700 -0.008 0.000 2.756 65 N HA -0.171 4.569 4.740 0.001 0.000 0.248 65 N C 0.273 175.790 175.510 0.012 0.000 1.062 65 N CA 1.017 54.053 53.050 -0.024 0.000 0.696 65 N CB -1.389 37.044 38.487 -0.090 0.000 0.946 65 N HN 0.837 nan 8.380 nan 0.000 0.548 66 Q N -1.867 117.990 119.800 0.095 0.000 2.143 66 Q HA 0.467 4.808 4.340 0.001 0.000 0.242 66 Q C 0.092 176.160 176.000 0.114 0.000 0.790 66 Q CA 0.566 56.493 55.803 0.207 0.000 0.954 66 Q CB 1.131 30.002 28.738 0.221 0.000 1.155 66 Q HN 0.440 nan 8.270 nan 0.000 0.474 67 A N 0.855 123.692 122.820 0.029 0.000 2.569 67 A HA 0.618 4.939 4.320 0.001 0.000 0.290 67 A C -2.464 175.065 177.584 -0.091 0.000 1.136 67 A CA -1.088 50.914 52.037 -0.059 0.000 0.710 67 A CB 0.924 19.852 19.000 -0.120 0.000 1.303 67 A HN -0.135 nan 8.150 nan 0.000 0.413 68 P HA 0.257 nan 4.420 nan 0.000 0.245 68 P C 0.674 177.848 177.300 -0.209 0.000 1.199 68 P CA 1.172 64.125 63.100 -0.245 0.000 0.807 68 P CB 0.752 32.161 31.700 -0.485 0.000 1.002 69 G N 0.033 108.705 108.800 -0.213 0.000 2.151 69 G HA2 -0.066 3.894 3.960 0.001 0.000 0.156 69 G HA3 -0.066 3.894 3.960 0.001 0.000 0.156 69 G C -0.178 174.776 174.900 0.090 0.000 1.017 69 G CA -0.115 44.970 45.100 -0.026 0.000 0.686 69 G HN 0.683 nan 8.290 nan 0.000 0.503 74 I N 2.078 122.166 120.570 -0.803 0.000 2.707 74 I HA 0.495 4.665 4.170 0.001 0.000 0.309 74 I C -0.436 175.146 176.117 -0.892 0.000 1.001 74 I CA -0.641 60.205 61.300 -0.756 0.000 1.129 74 I CB 1.153 38.663 38.000 -0.817 0.000 1.308 74 I HN 0.166 nan 8.210 nan 0.000 0.466 75 Y N 4.056 124.151 120.300 -0.342 0.000 2.420 75 Y HA 0.639 5.189 4.550 0.001 0.000 0.334 75 Y C -0.510 175.366 175.900 -0.039 0.000 1.094 75 Y CA -0.676 57.324 58.100 -0.166 0.000 1.126 75 Y CB 1.207 39.629 38.460 -0.064 0.000 1.217 75 Y HN 0.199 nan 8.280 nan 0.000 0.462 76 L N 3.364 124.684 121.223 0.162 0.000 2.298 76 L HA 0.476 4.817 4.340 0.001 0.000 0.284 76 L C -0.625 176.417 176.870 0.286 0.000 1.013 76 L CA -0.608 54.357 54.840 0.208 0.000 0.824 76 L CB 1.153 43.330 42.059 0.197 0.000 1.221 76 L HN 0.460 nan 8.230 nan 0.000 0.418 77 K N 4.753 125.311 120.400 0.263 0.000 2.281 77 K HA 0.376 4.697 4.320 0.001 0.000 0.272 77 K C -2.423 174.275 176.600 0.162 0.000 1.048 77 K CA -1.766 54.628 56.287 0.179 0.000 0.898 77 K CB 1.238 33.776 32.500 0.062 0.000 1.128 77 K HN 0.156 nan 8.250 nan 0.000 0.460 78 P HA -0.106 nan 4.420 nan 0.000 0.264 78 P C -0.058 177.280 177.300 0.063 0.000 1.183 78 P CA 0.126 63.247 63.100 0.034 0.000 0.763 78 P CB 0.896 32.587 31.700 -0.015 0.000 0.807 79 V N 2.048 122.006 119.914 0.074 0.000 3.251 79 V HA 0.438 4.558 4.120 0.001 0.000 0.239 79 V C 0.456 176.606 176.094 0.093 0.000 1.332 79 V CA 1.174 63.536 62.300 0.104 0.000 1.224 79 V CB 0.504 32.412 31.823 0.141 0.000 1.004 79 V HN 0.670 nan 8.190 nan 0.000 0.464 80 A N -0.015 122.855 122.820 0.083 0.000 2.606 80 A HA 0.822 5.143 4.320 0.001 0.000 0.293 80 A C -1.766 175.794 177.584 -0.039 0.000 1.082 80 A CA -0.415 51.614 52.037 -0.014 0.000 0.685 80 A CB 1.696 20.719 19.000 0.039 0.000 1.284 80 A HN 0.588 nan 8.150 nan 0.000 0.408 81 Y N -1.301 118.694 120.300 -0.508 0.000 2.571 81 Y HA 0.856 5.407 4.550 0.001 0.000 0.341 81 Y C -1.679 173.815 175.900 -0.677 0.000 1.076 81 Y CA -1.580 56.294 58.100 -0.378 0.000 1.029 81 Y CB 0.847 39.205 38.460 -0.169 0.000 1.308 81 Y HN 0.694 nan 8.280 nan 0.000 0.461 82 Y N 0.359 120.690 120.300 0.051 0.000 2.615 82 Y HA 0.663 5.213 4.550 0.001 0.000 0.341 82 Y C -2.744 173.252 175.900 0.160 0.000 1.089 82 Y CA -3.071 55.034 58.100 0.009 0.000 1.049 82 Y CB 1.927 40.455 38.460 0.113 0.000 1.296 82 Y HN 0.383 nan 8.280 nan 0.000 0.470 83 P HA -0.032 nan 4.420 nan 0.000 0.267 83 P C -0.653 176.905 177.300 0.431 0.000 1.205 83 P CA 0.123 63.382 63.100 0.265 0.000 0.765 83 P CB 0.535 32.221 31.700 -0.023 0.000 0.828 84 D N 5.067 125.710 120.400 0.404 0.000 2.346 84 D HA 0.048 4.689 4.640 0.001 0.000 0.260 84 D C -1.484 174.872 176.300 0.094 0.000 1.252 84 D CA -1.853 52.352 54.000 0.342 0.000 0.895 84 D CB 0.697 41.693 40.800 0.326 0.000 1.097 84 D HN 0.160 nan 8.370 nan 0.000 0.489 85 P HA -0.041 nan 4.420 nan 0.000 0.226 85 P C 0.825 177.591 177.300 -0.889 0.000 1.153 85 P CA 0.783 63.326 63.100 -0.929 0.000 0.777 85 P CB 0.083 30.991 31.700 -1.320 0.000 0.794 86 F N -0.496 119.328 119.950 -0.210 0.000 2.243 86 F HA 0.169 4.696 4.527 0.001 0.000 0.287 86 F C 2.481 178.231 175.800 -0.083 0.000 1.067 86 F CA 0.683 58.602 58.000 -0.135 0.000 1.304 86 F CB -0.832 38.138 39.000 -0.049 0.000 1.087 86 F HN -0.328 nan 8.300 nan 0.000 0.513 87 R N 0.440 121.048 120.500 0.180 0.000 2.193 87 R HA 0.064 4.404 4.340 0.001 0.000 0.213 87 R C 0.629 176.965 176.300 0.060 0.000 1.055 87 R CA 0.237 56.410 56.100 0.122 0.000 0.995 87 R CB -0.182 30.214 30.300 0.161 0.000 0.893 87 R HN 0.264 nan 8.270 nan 0.000 0.459 88 R N -1.572 118.935 120.500 0.013 0.000 3.596 88 R HA -0.287 4.054 4.340 0.001 0.000 0.573 88 R C 0.868 177.249 176.300 0.135 0.000 0.241 88 R CA 0.983 57.103 56.100 0.033 0.000 1.773 88 R CB -1.573 28.671 30.300 -0.094 0.000 0.930 88 R HN 0.488 nan 8.270 nan 0.000 0.597 89 G N -0.041 108.848 108.800 0.148 0.000 2.574 89 G HA2 -0.329 3.631 3.960 0.001 0.000 0.282 89 G HA3 -0.329 3.631 3.960 0.001 0.000 0.282 89 G C -0.066 174.915 174.900 0.135 0.000 1.257 89 G CA 0.676 45.848 45.100 0.120 0.000 0.956 89 G HN 0.722 nan 8.290 nan 0.000 0.560 90 D N 1.841 122.301 120.400 0.100 0.000 2.319 90 D HA 0.097 4.738 4.640 0.001 0.000 0.230 90 D C 0.954 177.325 176.300 0.118 0.000 1.094 90 D CA 0.019 54.077 54.000 0.097 0.000 0.856 90 D CB -0.285 40.555 40.800 0.067 0.000 0.915 90 D HN 0.290 nan 8.370 nan 0.000 0.517 91 N N 1.173 119.956 118.700 0.138 0.000 2.503 91 N HA 0.211 4.951 4.740 0.001 0.000 0.267 91 N C 0.288 175.924 175.510 0.210 0.000 1.214 91 N CA -0.003 53.141 53.050 0.157 0.000 0.959 91 N CB 1.864 40.441 38.487 0.151 0.000 1.142 91 N HN 0.189 nan 8.380 nan 0.000 0.455 92 I N -1.556 119.149 120.570 0.225 0.000 2.894 92 I HA 0.427 4.597 4.170 0.001 0.000 0.302 92 I C -1.446 174.852 176.117 0.301 0.000 1.188 92 I CA -0.787 60.682 61.300 0.281 0.000 1.014 92 I CB 2.095 40.259 38.000 0.274 0.000 1.242 92 I HN 0.024 nan 8.210 nan 0.000 0.430 93 V N 6.047 126.178 119.914 0.363 0.000 2.435 93 V HA 0.444 4.564 4.120 0.001 0.000 0.290 93 V C -0.128 176.121 176.094 0.259 0.000 1.030 93 V CA -0.569 61.923 62.300 0.322 0.000 0.881 93 V CB 1.560 33.638 31.823 0.425 0.000 0.983 93 V HN 0.522 nan 8.190 nan 0.000 0.445 94 V N 6.021 125.984 119.914 0.083 0.000 2.378 94 V HA 0.351 4.472 4.120 0.001 0.000 0.288 94 V C -0.292 175.758 176.094 -0.074 0.000 1.016 94 V CA -0.589 61.668 62.300 -0.071 0.000 0.840 94 V CB 1.589 33.093 31.823 -0.532 0.000 0.994 94 V HN 0.681 nan 8.190 nan 0.000 0.431 95 L N 5.901 127.158 121.223 0.057 0.000 2.315 95 L HA 0.715 5.056 4.340 0.001 0.000 0.283 95 L C 0.384 177.297 176.870 0.072 0.000 1.089 95 L CA 0.274 55.164 54.840 0.084 0.000 0.833 95 L CB 0.471 42.645 42.059 0.192 0.000 1.170 95 L HN 0.734 nan 8.230 nan 0.000 0.442 96 A N 4.812 127.697 122.820 0.109 0.000 2.337 96 A HA 0.904 5.224 4.320 0.001 0.000 0.329 96 A C -0.364 177.327 177.584 0.178 0.000 1.146 96 A CA -0.200 51.929 52.037 0.154 0.000 0.800 96 A CB 1.090 20.230 19.000 0.234 0.000 1.220 96 A HN 1.020 nan 8.150 nan 0.000 0.472 97 A N 0.575 123.506 122.820 0.185 0.000 2.293 97 A HA 0.557 4.878 4.320 0.001 0.000 0.302 97 A C -0.189 177.489 177.584 0.156 0.000 1.119 97 A CA -0.329 51.794 52.037 0.143 0.000 0.823 97 A CB 0.249 19.360 19.000 0.184 0.000 1.097 97 A HN 0.973 nan 8.150 nan 0.000 0.491 98 C N 1.574 120.867 119.300 -0.010 0.000 2.265 98 C HA 0.562 5.023 4.460 0.001 0.000 0.332 98 C C -0.663 174.209 174.990 -0.195 0.000 1.248 98 C CA -0.254 58.765 59.018 0.002 0.000 1.727 98 C CB -1.895 25.882 27.740 0.061 0.000 2.348 98 C HN 0.672 nan 8.230 nan 0.000 0.519 99 Y N 2.768 123.076 120.300 0.013 0.000 2.364 99 Y HA 0.344 4.894 4.550 0.001 0.000 0.340 99 Y C 0.826 176.730 175.900 0.006 0.000 0.975 99 Y CA -0.616 57.477 58.100 -0.013 0.000 1.089 99 Y CB 0.956 39.390 38.460 -0.043 0.000 1.192 99 Y HN 0.628 nan 8.280 nan 0.000 0.454 100 N N 2.302 121.053 118.700 0.085 0.000 2.288 100 N HA -0.072 4.668 4.740 0.001 0.000 0.237 100 N C 0.792 176.344 175.510 0.070 0.000 1.311 100 N CA 0.096 53.182 53.050 0.060 0.000 0.909 100 N CB 0.460 38.953 38.487 0.009 0.000 1.167 100 N HN 0.746 nan 8.380 nan 0.000 0.476 101 N N 0.639 119.376 118.700 0.060 0.000 2.520 101 N HA -0.136 4.604 4.740 0.001 0.000 0.185 101 N C -0.036 175.424 175.510 -0.083 0.000 1.068 101 N CA 0.735 53.760 53.050 -0.042 0.000 0.911 101 N CB -0.179 38.333 38.487 0.042 0.000 0.961 101 N HN 0.418 nan 8.380 nan 0.000 0.446 102 D N 0.726 121.104 120.400 -0.037 0.000 2.178 102 D HA -0.028 4.613 4.640 0.001 0.000 0.201 102 D C 1.658 177.926 176.300 -0.052 0.000 0.980 102 D CA 1.814 55.792 54.000 -0.036 0.000 0.842 102 D CB -0.409 40.382 40.800 -0.014 0.000 0.948 102 D HN 0.533 nan 8.370 nan 0.000 0.472 103 G N -0.134 108.641 108.800 -0.042 0.000 2.218 103 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 103 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 103 G C 0.534 175.477 174.900 0.071 0.000 0.994 103 G CA 0.371 45.445 45.100 -0.043 0.000 0.637 103 G HN 0.501 nan 8.290 nan 0.000 0.505 104 T N 0.657 115.248 114.554 0.061 0.000 2.913 104 T HA 0.551 4.901 4.350 0.001 0.000 0.297 104 T C -2.587 172.142 174.700 0.049 0.000 1.029 104 T CA -1.358 60.776 62.100 0.056 0.000 1.104 104 T CB 1.872 70.746 68.868 0.009 0.000 0.964 104 T HN 0.092 nan 8.240 nan 0.000 0.532 105 P HA 0.182 nan 4.420 nan 0.000 0.271 105 P C 0.173 177.342 177.300 -0.219 0.000 1.226 105 P CA -0.335 62.505 63.100 -0.433 0.000 0.765 105 P CB 0.187 31.659 31.700 -0.381 0.000 0.835 106 N N 3.085 121.657 118.700 -0.213 0.000 2.226 106 N HA -0.146 4.594 4.740 0.001 0.000 0.232 106 N C 1.256 176.707 175.510 -0.098 0.000 1.255 106 N CA 0.616 53.612 53.050 -0.090 0.000 0.855 106 N CB 0.457 38.935 38.487 -0.014 0.000 1.095 106 N HN 0.218 nan 8.380 nan 0.000 0.444 107 K N 0.964 121.286 120.400 -0.131 0.000 2.097 107 K HA -0.242 4.078 4.320 0.001 0.000 0.214 107 K C 0.804 177.141 176.600 -0.438 0.000 1.052 107 K CA 1.862 57.932 56.287 -0.361 0.000 0.932 107 K CB -0.337 31.729 32.500 -0.722 0.000 0.716 107 K HN 0.561 nan 8.250 nan 0.000 0.455 108 F N 0.079 119.954 119.950 -0.126 0.000 2.641 108 F HA 0.130 4.658 4.527 0.001 0.000 0.302 108 F C 0.578 176.052 175.800 -0.543 0.000 1.098 108 F CA -0.662 57.131 58.000 -0.345 0.000 1.318 108 F CB 0.040 38.910 39.000 -0.217 0.000 1.035 108 F HN -0.087 nan 8.300 nan 0.000 0.551 109 N N 0.879 119.443 118.700 -0.227 0.000 2.437 109 N HA 0.026 4.767 4.740 0.001 0.000 0.243 109 N C 0.180 175.644 175.510 -0.077 0.000 1.041 109 N CA 0.208 53.118 53.050 -0.233 0.000 0.940 109 N CB 0.136 38.440 38.487 -0.306 0.000 1.133 109 N HN 0.158 nan 8.380 nan 0.000 0.506 110 H N 2.182 121.250 119.070 -0.003 0.000 2.672 110 H HA 0.166 4.723 4.556 0.001 0.000 0.277 110 H C 1.453 176.739 175.328 -0.069 0.000 1.074 110 H CA -0.133 55.941 56.048 0.043 0.000 1.173 110 H CB 0.489 30.358 29.762 0.179 0.000 1.558 110 H HN 0.562 nan 8.280 nan 0.000 0.539 111 R N 0.288 120.616 120.500 -0.287 0.000 2.075 111 R HA -0.144 4.196 4.340 0.001 0.000 0.232 111 R C 1.905 178.126 176.300 -0.131 0.000 1.126 111 R CA 1.315 57.021 56.100 -0.657 0.000 0.963 111 R CB -0.026 29.753 30.300 -0.870 0.000 0.858 111 R HN 0.252 nan 8.270 nan 0.000 0.435 112 H N 0.406 119.417 119.070 -0.099 0.000 2.290 112 H HA -0.138 4.418 4.556 0.001 0.000 0.298 112 H C 1.889 177.244 175.328 0.045 0.000 1.087 112 H CA 2.287 58.349 56.048 0.024 0.000 1.291 112 H CB -0.128 29.663 29.762 0.048 0.000 1.369 112 H HN 0.256 nan 8.280 nan 0.000 0.492 113 E N 0.160 120.388 120.200 0.046 0.000 2.049 113 E HA -0.198 4.153 4.350 0.001 0.000 0.198 113 E C 2.308 178.873 176.600 -0.059 0.000 1.007 113 E CA 1.641 58.033 56.400 -0.014 0.000 0.809 113 E CB -0.662 29.067 29.700 0.050 0.000 0.749 113 E HN 0.561 nan 8.360 nan 0.000 0.450 114 A N 0.693 123.511 122.820 -0.003 0.000 1.902 114 A HA -0.110 4.210 4.320 0.001 0.000 0.217 114 A C 2.458 180.002 177.584 -0.067 0.000 1.181 114 A CA 2.290 54.291 52.037 -0.058 0.000 0.623 114 A CB -1.166 17.945 19.000 0.186 0.000 0.818 114 A HN 0.403 nan 8.150 nan 0.000 0.443 115 A N 0.069 122.957 122.820 0.113 0.000 1.903 115 A HA -0.279 4.041 4.320 0.001 0.000 0.219 115 A C 2.080 179.704 177.584 0.067 0.000 1.191 115 A CA 2.196 54.349 52.037 0.194 0.000 0.638 115 A CB -0.620 18.431 19.000 0.086 0.000 0.823 115 A HN 0.590 nan 8.150 nan 0.000 0.451 116 K N -0.699 119.648 120.400 -0.089 0.000 2.034 116 K HA -0.200 4.120 4.320 0.001 0.000 0.214 116 K C 1.912 178.492 176.600 -0.034 0.000 1.051 116 K CA 1.833 58.071 56.287 -0.082 0.000 0.931 116 K CB -0.543 31.886 32.500 -0.119 0.000 0.715 116 K HN 0.463 nan 8.250 nan 0.000 0.446 117 L N -0.205 120.963 121.223 -0.093 0.000 2.042 117 L HA -0.198 4.142 4.340 0.001 0.000 0.210 117 L C 2.337 179.235 176.870 0.047 0.000 1.076 117 L CA 1.275 56.078 54.840 -0.062 0.000 0.749 117 L CB -0.357 41.577 42.059 -0.209 0.000 0.893 117 L HN 0.095 nan 8.230 nan 0.000 0.432 118 F N -0.461 119.602 119.950 0.189 0.000 2.186 118 F HA -0.155 4.372 4.527 0.001 0.000 0.299 118 F C 2.498 178.389 175.800 0.150 0.000 1.090 118 F CA 0.913 59.035 58.000 0.204 0.000 1.307 118 F CB -1.156 37.967 39.000 0.205 0.000 1.019 118 F HN 0.020 nan 8.300 nan 0.000 0.489 119 A N 0.092 123.066 122.820 0.257 0.000 1.898 119 A HA 0.001 4.322 4.320 0.001 0.000 0.216 119 A C 2.474 180.105 177.584 0.078 0.000 1.181 119 A CA 1.650 53.775 52.037 0.148 0.000 0.620 119 A CB -1.298 17.758 19.000 0.094 0.000 0.819 119 A HN 0.279 nan 8.150 nan 0.000 0.442 120 A N -0.735 122.095 122.820 0.018 0.000 1.873 120 A HA -0.209 4.112 4.320 0.001 0.000 0.218 120 A C 1.732 179.203 177.584 -0.189 0.000 1.193 120 A CA 1.532 53.488 52.037 -0.136 0.000 0.629 120 A CB -0.898 17.947 19.000 -0.258 0.000 0.826 120 A HN 0.670 nan 8.150 nan 0.000 0.447 121 H N -0.631 118.494 119.070 0.092 0.000 2.610 121 H HA 0.180 4.737 4.556 0.001 0.000 0.302 121 H C 1.097 176.495 175.328 0.116 0.000 1.063 121 H CA 0.180 56.285 56.048 0.096 0.000 1.159 121 H CB 0.058 29.885 29.762 0.107 0.000 1.427 121 H HN 0.565 nan 8.280 nan 0.000 0.553 122 K N 0.558 121.062 120.400 0.173 0.000 2.107 122 K HA -0.199 4.121 4.320 0.001 0.000 0.211 122 K C 1.255 177.925 176.600 0.116 0.000 1.049 122 K CA 1.865 58.240 56.287 0.147 0.000 0.927 122 K CB 0.188 32.748 32.500 0.100 0.000 0.714 122 K HN 0.259 nan 8.250 nan 0.000 0.452 123 D N 0.367 120.820 120.400 0.090 0.000 2.144 123 D HA -0.137 4.504 4.640 0.001 0.000 0.199 123 D C 1.675 177.998 176.300 0.037 0.000 0.984 123 D CA 1.112 55.144 54.000 0.053 0.000 0.834 123 D CB -0.075 40.748 40.800 0.038 0.000 0.955 123 D HN 0.254 nan 8.370 nan 0.000 0.465 124 E N 0.500 120.742 120.200 0.070 0.000 2.204 124 E HA -0.069 4.281 4.350 0.001 0.000 0.194 124 E C -0.228 176.350 176.600 -0.036 0.000 0.989 124 E CA 0.283 56.693 56.400 0.017 0.000 0.824 124 E CB 0.021 29.753 29.700 0.053 0.000 0.756 124 E HN 0.259 nan 8.360 nan 0.000 0.477 125 E N 0.241 120.457 120.200 0.027 0.000 2.252 125 E HA -0.221 4.129 4.350 0.001 0.000 0.199 125 E C -0.724 175.834 176.600 -0.070 0.000 1.352 125 E CA 0.137 56.546 56.400 0.015 0.000 0.682 125 E CB -1.862 27.794 29.700 -0.073 0.000 1.142 125 E HN 0.386 nan 8.360 nan 0.000 0.367 126 I N -0.599 119.981 120.570 0.016 0.000 2.710 126 I HA 0.116 4.286 4.170 0.001 0.000 0.286 126 I C 0.652 176.741 176.117 -0.046 0.000 1.181 126 I CA 0.264 61.482 61.300 -0.137 0.000 1.430 126 I CB 0.187 38.083 38.000 -0.173 0.000 1.367 126 I HN 0.051 nan 8.210 nan 0.000 0.577 127 W N 5.690 126.693 121.300 -0.497 0.000 2.666 127 W HA 0.601 5.261 4.660 0.001 0.000 0.334 127 W C -0.765 175.366 176.519 -0.646 0.000 1.051 127 W CA -1.038 56.048 57.345 -0.431 0.000 1.224 127 W CB 1.056 30.393 29.460 -0.206 0.000 1.405 127 W HN 0.186 nan 8.180 nan 0.000 0.513 128 F N 0.878 120.895 119.950 0.112 0.000 2.561 128 F HA 0.785 5.313 4.527 0.001 0.000 0.321 128 F C 0.706 176.468 175.800 -0.063 0.000 1.065 128 F CA -1.456 56.549 58.000 0.009 0.000 0.934 128 F CB 2.145 41.144 39.000 -0.001 0.000 1.215 128 F HN 0.319 nan 8.300 nan 0.000 0.471 129 G N 2.589 111.455 108.800 0.110 0.000 2.753 129 G HA2 0.608 4.568 3.960 0.001 0.000 0.282 129 G HA3 0.608 4.568 3.960 0.001 0.000 0.282 129 G C -1.597 173.294 174.900 -0.015 0.000 1.512 129 G CA -0.570 44.526 45.100 -0.008 0.000 1.076 129 G HN 0.520 nan 8.290 nan 0.000 0.545 130 L N 1.394 122.588 121.223 -0.049 0.000 2.325 130 L HA 0.497 4.838 4.340 0.001 0.000 0.279 130 L C 0.023 176.813 176.870 -0.134 0.000 1.054 130 L CA -0.735 54.048 54.840 -0.095 0.000 0.804 130 L CB 1.984 43.948 42.059 -0.159 0.000 1.200 130 L HN 0.501 nan 8.230 nan 0.000 0.436 131 E N 2.409 122.532 120.200 -0.128 0.000 2.173 131 E HA 0.174 4.524 4.350 0.001 0.000 0.249 131 E C -0.860 175.584 176.600 -0.260 0.000 0.923 131 E CA -0.527 55.764 56.400 -0.181 0.000 0.754 131 E CB 1.457 31.079 29.700 -0.129 0.000 1.177 131 E HN 0.305 nan 8.360 nan 0.000 0.430 132 Q N 3.073 122.603 119.800 -0.449 0.000 2.323 132 Q HA 0.079 4.420 4.340 0.001 0.000 0.257 132 Q C -0.819 175.055 176.000 -0.211 0.000 1.022 132 Q CA 0.255 55.791 55.803 -0.445 0.000 0.919 132 Q CB 0.523 28.705 28.738 -0.926 0.000 1.220 132 Q HN 0.333 nan 8.270 nan 0.000 0.427 133 E N 3.520 123.692 120.200 -0.047 0.000 2.214 133 E HA 0.432 4.783 4.350 0.001 0.000 0.274 133 E C -1.065 175.620 176.600 0.142 0.000 0.977 133 E CA -0.720 55.681 56.400 0.003 0.000 0.827 133 E CB 1.092 30.752 29.700 -0.067 0.000 1.130 133 E HN 0.659 nan 8.360 nan 0.000 0.394 134 Y N -1.947 118.311 120.300 -0.071 0.000 2.655 134 Y HA 0.671 5.221 4.550 0.001 0.000 0.336 134 Y C -0.799 175.047 175.900 -0.090 0.000 1.154 134 Y CA -1.177 56.799 58.100 -0.207 0.000 1.055 134 Y CB 1.423 39.591 38.460 -0.487 0.000 1.295 134 Y HN 0.187 nan 8.280 nan 0.000 0.465 135 T N 2.595 117.138 114.554 -0.018 0.000 2.886 135 T HA 0.540 4.890 4.350 0.001 0.000 0.292 135 T C -0.718 174.036 174.700 0.090 0.000 1.012 135 T CA -0.752 61.338 62.100 -0.018 0.000 0.982 135 T CB 1.385 70.269 68.868 0.027 0.000 1.018 135 T HN 0.611 nan 8.240 nan 0.000 0.451 136 L N 2.528 123.735 121.223 -0.027 0.000 2.375 136 L HA 0.671 5.012 4.340 0.001 0.000 0.271 136 L C -0.859 175.932 176.870 -0.130 0.000 1.107 136 L CA -0.590 54.247 54.840 -0.006 0.000 0.806 136 L CB 0.581 42.617 42.059 -0.039 0.000 1.146 136 L HN 0.581 nan 8.230 nan 0.000 0.447 137 F N -0.703 119.208 119.950 -0.064 0.000 2.601 137 F HA 0.268 4.796 4.527 0.001 0.000 0.309 137 F C 0.139 175.988 175.800 0.081 0.000 1.089 137 F CA -0.979 56.997 58.000 -0.040 0.000 0.940 137 F CB 1.691 40.632 39.000 -0.099 0.000 1.273 137 F HN 0.392 nan 8.300 nan 0.000 0.450 138 D N 1.387 121.936 120.400 0.248 0.000 2.406 138 D HA 0.004 4.645 4.640 0.001 0.000 0.234 138 D C 1.230 177.600 176.300 0.116 0.000 1.196 138 D CA 0.328 54.455 54.000 0.211 0.000 0.881 138 D CB 0.550 41.465 40.800 0.193 0.000 1.205 138 D HN 0.364 nan 8.370 nan 0.000 0.453 139 M N 0.932 120.519 119.600 -0.021 0.000 2.435 139 M HA -0.168 4.312 4.480 0.001 0.000 0.262 139 M C 0.636 176.731 176.300 -0.342 0.000 1.065 139 M CA 1.262 56.416 55.300 -0.244 0.000 1.076 139 M CB -0.534 31.804 32.600 -0.437 0.000 1.403 139 M HN 0.431 nan 8.290 nan 0.000 0.454 140 Y N -0.363 119.962 120.300 0.042 0.000 2.555 140 Y HA 0.141 4.692 4.550 0.001 0.000 0.259 140 Y C 0.302 176.220 175.900 0.030 0.000 1.179 140 Y CA -0.920 57.192 58.100 0.019 0.000 1.230 140 Y CB -0.106 38.355 38.460 0.002 0.000 1.146 140 Y HN 0.256 nan 8.280 nan 0.000 0.526 141 D N 0.574 121.070 120.400 0.159 0.000 2.907 141 D HA -0.177 4.463 4.640 0.001 0.000 0.226 141 D C -1.048 175.425 176.300 0.290 0.000 1.141 141 D CA 1.044 55.141 54.000 0.162 0.000 0.779 141 D CB -0.747 40.067 40.800 0.024 0.000 1.095 141 D HN 0.375 nan 8.370 nan 0.000 0.430 142 D N -0.483 120.058 120.400 0.234 0.000 2.269 142 D HA 0.348 4.988 4.640 0.001 0.000 0.244 142 D C 0.696 176.813 176.300 -0.304 0.000 0.992 142 D CA -0.641 53.370 54.000 0.019 0.000 0.894 142 D CB 1.762 42.529 40.800 -0.055 0.000 1.248 142 D HN -0.214 nan 8.370 nan 0.000 0.468 143 V N 1.900 121.303 119.914 -0.853 0.000 2.644 143 V HA -0.192 3.929 4.120 0.001 0.000 0.305 143 V C 0.210 175.773 176.094 -0.885 0.000 1.053 143 V CA 0.318 61.720 62.300 -1.497 0.000 1.186 143 V CB -0.530 29.934 31.823 -2.265 0.000 0.895 143 V HN 0.442 nan 8.190 nan 0.000 0.490 144 Y N 4.541 124.365 120.300 -0.793 0.000 2.677 144 Y HA 0.401 4.952 4.550 0.001 0.000 0.335 144 Y C 1.297 176.988 175.900 -0.349 0.000 1.162 144 Y CA 1.189 59.059 58.100 -0.384 0.000 1.483 144 Y CB 0.215 38.543 38.460 -0.219 0.000 1.209 144 Y HN 0.964 nan 8.280 nan 0.000 0.528 145 G N 3.566 111.895 108.800 -0.785 0.000 2.199 145 G HA2 -0.326 3.635 3.960 0.001 0.000 0.254 145 G HA3 -0.326 3.635 3.960 0.001 0.000 0.254 145 G C -0.229 174.458 174.900 -0.355 0.000 0.982 145 G CA -0.118 44.630 45.100 -0.588 0.000 0.632 145 G HN 0.603 nan 8.290 nan 0.000 0.529 146 W N 1.748 122.672 121.300 -0.627 0.000 2.190 146 W HA 0.553 5.214 4.660 0.000 0.000 0.330 146 W C -1.525 174.796 176.519 -0.331 0.000 1.299 146 W CA -1.996 55.045 57.345 -0.506 0.000 1.215 146 W CB -0.430 28.707 29.460 -0.538 0.000 1.147 146 W HN -0.017 nan 8.180 nan 0.000 0.563 147 P HA -0.146 nan 4.420 nan 0.000 0.264 147 P C -0.442 176.808 177.300 -0.084 0.000 1.156 147 P CA 0.629 63.681 63.100 -0.081 0.000 0.756 147 P CB 0.290 31.938 31.700 -0.086 0.000 0.764 148 K N 2.744 123.100 120.400 -0.074 0.000 2.382 148 K HA 0.276 4.597 4.320 0.001 0.000 0.286 148 K C 1.346 177.897 176.600 -0.082 0.000 1.062 148 K CA 0.333 56.571 56.287 -0.082 0.000 1.000 148 K CB -0.536 31.921 32.500 -0.072 0.000 0.954 148 K HN 0.799 nan 8.250 nan 0.000 0.470 149 G N 2.275 111.012 108.800 -0.104 0.000 2.212 149 G HA2 -0.289 3.672 3.960 0.001 0.000 0.266 149 G HA3 -0.289 3.672 3.960 0.001 0.000 0.266 149 G C 0.473 175.296 174.900 -0.128 0.000 0.978 149 G CA 0.159 45.200 45.100 -0.099 0.000 0.632 149 G HN 0.871 nan 8.290 nan 0.000 0.537 150 G N -1.406 107.297 108.800 -0.161 0.000 3.264 150 G HA2 0.715 4.675 3.960 0.001 0.000 0.168 150 G HA3 0.715 4.675 3.960 0.001 0.000 0.168 150 G C -1.049 173.600 174.900 -0.418 0.000 1.145 150 G CA -0.746 44.246 45.100 -0.180 0.000 0.855 150 G HN 0.485 nan 8.290 nan 0.000 0.629 151 Y N 0.294 120.557 120.300 -0.062 0.000 2.534 151 Y HA 0.495 5.045 4.550 0.001 0.000 0.345 151 Y C -1.924 173.784 175.900 -0.321 0.000 1.031 151 Y CA -1.505 56.450 58.100 -0.241 0.000 1.022 151 Y CB 2.229 40.669 38.460 -0.033 0.000 1.292 151 Y HN 0.368 nan 8.280 nan 0.000 0.459 152 P HA 0.233 nan 4.420 nan 0.000 0.282 152 P C -0.442 176.885 177.300 0.045 0.000 1.286 152 P CA -0.338 62.600 63.100 -0.271 0.000 0.777 152 P CB 0.459 31.799 31.700 -0.599 0.000 1.184 153 A N 0.358 123.283 122.820 0.175 0.000 2.429 153 A HA 0.344 4.665 4.320 0.001 0.000 0.242 153 A C -1.978 175.768 177.584 0.270 0.000 1.088 153 A CA -0.711 51.432 52.037 0.178 0.000 0.784 153 A CB -1.866 17.206 19.000 0.120 0.000 1.038 153 A HN 0.424 nan 8.150 nan 0.000 0.501 154 P HA 0.173 nan 4.420 nan 0.000 0.272 154 P C -0.442 176.945 177.300 0.144 0.000 1.230 154 P CA -0.256 62.842 63.100 -0.003 0.000 0.788 154 P CB 0.314 31.944 31.700 -0.118 0.000 0.949 155 Q N -0.020 119.829 119.800 0.081 0.000 2.479 155 Q HA 0.315 4.655 4.340 0.001 0.000 0.267 155 Q C 1.101 177.143 176.000 0.069 0.000 1.071 155 Q CA 1.322 57.279 55.803 0.256 0.000 0.935 155 Q CB -0.061 28.768 28.738 0.153 0.000 1.295 155 Q HN 0.822 nan 8.270 nan 0.000 0.476 156 G N 1.117 109.949 108.800 0.054 0.000 3.898 156 G HA2 -0.152 3.809 3.960 0.001 0.000 0.196 156 G HA3 -0.152 3.809 3.960 0.001 0.000 0.196 156 G C -1.740 173.090 174.900 -0.118 0.000 1.322 156 G CA 0.046 45.115 45.100 -0.051 0.000 0.942 156 G HN 0.632 nan 8.290 nan 0.000 0.400 157 P HA 0.288 nan 4.420 nan 0.000 0.255 157 P C 0.527 177.597 177.300 -0.384 0.000 1.248 157 P CA 0.523 63.392 63.100 -0.385 0.000 0.807 157 P CB -0.022 31.371 31.700 -0.512 0.000 1.150 158 Y N -1.249 119.069 120.300 0.030 0.000 2.389 158 Y HA 0.091 4.641 4.550 0.001 0.000 0.292 158 Y C 1.390 177.262 175.900 -0.046 0.000 1.117 158 Y CA -0.654 57.438 58.100 -0.014 0.000 1.195 158 Y CB -1.311 37.168 38.460 0.030 0.000 1.076 158 Y HN -0.172 nan 8.280 nan 0.000 0.548 159 Y N 1.229 121.554 120.300 0.042 0.000 2.804 159 Y HA 0.024 4.574 4.550 0.001 0.000 0.338 159 Y C 0.801 176.670 175.900 -0.052 0.000 1.252 159 Y CA -0.592 57.491 58.100 -0.028 0.000 1.576 159 Y CB -0.102 38.352 38.460 -0.010 0.000 1.223 159 Y HN 0.376 nan 8.280 nan 0.000 0.536 160 C N 4.339 123.272 119.300 -0.613 0.000 4.274 160 C HA -0.207 4.254 4.460 0.001 0.000 0.297 160 C C 1.339 176.205 174.990 -0.206 0.000 1.446 160 C CA 0.454 59.198 59.018 -0.456 0.000 2.016 160 C CB -2.470 24.929 27.740 -0.568 0.000 1.273 160 C HN 1.301 nan 8.230 nan 0.000 0.782 161 G N -0.359 108.344 108.800 -0.162 0.000 2.614 161 G HA2 0.437 4.397 3.960 0.001 0.000 0.239 161 G HA3 0.437 4.397 3.960 0.001 0.000 0.239 161 G C -0.409 174.456 174.900 -0.058 0.000 1.240 161 G CA 0.659 45.705 45.100 -0.091 0.000 0.842 161 G HN 1.644 nan 8.290 nan 0.000 0.584 162 V N 0.546 120.435 119.914 -0.042 0.000 2.817 162 V HA 0.885 5.005 4.120 0.001 0.000 0.303 162 V C -0.053 176.025 176.094 -0.026 0.000 1.151 162 V CA 0.862 63.152 62.300 -0.017 0.000 0.929 162 V CB 1.363 33.184 31.823 -0.004 0.000 1.030 162 V HN 2.533 nan 8.190 nan 0.000 0.427 163 G N 3.821 112.610 108.800 -0.019 0.000 2.465 163 G HA2 0.497 4.458 3.960 0.001 0.000 0.681 163 G HA3 0.497 4.458 3.960 0.001 0.000 0.681 163 G C 0.460 175.335 174.900 -0.040 0.000 1.340 163 G CA -0.015 45.069 45.100 -0.026 0.000 0.884 163 G HN 2.102 nan 8.290 nan 0.000 0.650 164 A N 0.078 122.880 122.820 -0.031 0.000 1.903 164 A HA 0.160 4.480 4.320 0.001 0.000 0.219 164 A C 2.627 180.156 177.584 -0.091 0.000 1.191 164 A CA 3.015 55.029 52.037 -0.037 0.000 0.638 164 A CB -0.703 18.291 19.000 -0.011 0.000 0.823 164 A HN 2.338 nan 8.150 nan 0.000 0.451 165 G N -1.756 106.997 108.800 -0.079 0.000 2.939 165 G HA2 0.080 4.041 3.960 0.001 0.000 0.210 165 G HA3 0.080 4.041 3.960 0.001 0.000 0.210 165 G C 1.265 176.078 174.900 -0.145 0.000 1.160 165 G CA 0.328 45.370 45.100 -0.097 0.000 0.770 165 G HN 0.426 nan 8.290 nan 0.000 0.543 166 K N -0.110 120.215 120.400 -0.125 0.000 2.426 166 K HA 0.267 4.587 4.320 0.001 0.000 0.193 166 K C -0.187 176.396 176.600 -0.029 0.000 1.028 166 K CA 0.132 56.399 56.287 -0.033 0.000 1.047 166 K CB 1.036 33.490 32.500 -0.076 0.000 0.821 166 K HN 0.208 nan 8.250 nan 0.000 0.513 167 V N 0.490 120.237 119.914 -0.279 0.000 3.048 167 V HA 0.334 4.454 4.120 0.001 0.000 0.303 167 V C -2.000 173.904 176.094 -0.318 0.000 1.214 167 V CA -0.988 61.190 62.300 -0.204 0.000 0.984 167 V CB 2.099 33.910 31.823 -0.019 0.000 1.054 167 V HN 0.047 nan 8.190 nan 0.000 0.430 168 Y N 2.712 123.196 120.300 0.306 0.000 2.361 168 Y HA 0.658 5.209 4.550 0.001 0.000 0.337 168 Y C 0.574 176.746 175.900 0.453 0.000 0.965 168 Y CA -0.105 58.222 58.100 0.378 0.000 1.091 168 Y CB 2.038 40.708 38.460 0.349 0.000 1.182 168 Y HN 1.067 nan 8.280 nan 0.000 0.450 169 A N 2.139 125.217 122.820 0.430 0.000 2.869 169 A HA -0.280 4.040 4.320 0.001 0.000 0.280 169 A C 1.907 179.420 177.584 -0.119 0.000 1.458 169 A CA 1.158 53.252 52.037 0.096 0.000 0.776 169 A CB -1.757 17.133 19.000 -0.184 0.000 1.028 169 A HN 0.951 nan 8.150 nan 0.000 0.547 170 R N 0.394 120.910 120.500 0.027 0.000 2.091 170 R HA -0.249 4.091 4.340 0.001 0.000 0.238 170 R C 1.970 178.120 176.300 -0.251 0.000 1.136 170 R CA 2.286 58.304 56.100 -0.137 0.000 0.959 170 R CB -0.365 29.997 30.300 0.102 0.000 0.856 170 R HN 0.848 nan 8.270 nan 0.000 0.437 171 D N 0.467 120.778 120.400 -0.148 0.000 2.123 171 D HA -0.277 4.363 4.640 0.001 0.000 0.196 171 D C 1.922 178.010 176.300 -0.354 0.000 0.992 171 D CA 1.166 55.092 54.000 -0.124 0.000 0.833 171 D CB -0.648 40.192 40.800 0.068 0.000 0.954 171 D HN 0.228 nan 8.370 nan 0.000 0.455 172 M N 0.107 119.229 119.600 -0.797 0.000 2.086 172 M HA -0.122 4.358 4.480 0.001 0.000 0.261 172 M C 2.053 177.982 176.300 -0.619 0.000 1.067 172 M CA 0.945 55.502 55.300 -1.239 0.000 1.116 172 M CB -0.411 31.275 32.600 -1.523 0.000 1.348 172 M HN -0.048 nan 8.290 nan 0.000 0.407 173 I N 1.340 121.535 120.570 -0.626 0.000 2.194 173 I HA -0.287 3.883 4.170 0.001 0.000 0.246 173 I C 2.426 178.382 176.117 -0.269 0.000 1.093 173 I CA 1.470 62.422 61.300 -0.581 0.000 1.355 173 I CB -0.763 36.528 38.000 -1.182 0.000 1.046 173 I HN 0.332 nan 8.210 nan 0.000 0.413 174 E N 0.136 120.201 120.200 -0.224 0.000 2.072 174 E HA -0.146 4.204 4.350 0.001 0.000 0.191 174 E C 2.361 178.937 176.600 -0.041 0.000 0.985 174 E CA 1.309 57.674 56.400 -0.059 0.000 0.801 174 E CB -0.411 29.253 29.700 -0.059 0.000 0.750 174 E HN 0.486 nan 8.360 nan 0.000 0.452 175 A N 1.629 124.403 122.820 -0.077 0.000 1.917 175 A HA -0.257 4.064 4.320 0.001 0.000 0.219 175 A C 2.142 179.683 177.584 -0.072 0.000 1.182 175 A CA 1.954 53.962 52.037 -0.048 0.000 0.633 175 A CB -0.963 18.066 19.000 0.049 0.000 0.819 175 A HN 0.395 nan 8.150 nan 0.000 0.448 176 H N -2.331 116.641 119.070 -0.164 0.000 2.321 176 H HA -0.196 4.361 4.556 0.001 0.000 0.300 176 H C 1.987 177.241 175.328 -0.124 0.000 1.087 176 H CA 1.994 57.931 56.048 -0.185 0.000 1.319 176 H CB -0.462 29.143 29.762 -0.263 0.000 1.379 176 H HN 0.677 nan 8.280 nan 0.000 0.501 177 Y N 1.259 121.418 120.300 -0.235 0.000 2.040 177 Y HA -0.347 4.203 4.550 0.001 0.000 0.275 177 Y C 2.911 178.663 175.900 -0.246 0.000 1.171 177 Y CA 1.431 59.392 58.100 -0.231 0.000 1.123 177 Y CB -0.007 38.392 38.460 -0.102 0.000 0.963 177 Y HN 0.186 nan 8.280 nan 0.000 0.493 178 R N 0.357 120.802 120.500 -0.091 0.000 2.096 178 R HA -0.229 4.112 4.340 0.001 0.000 0.240 178 R C 2.477 178.635 176.300 -0.237 0.000 1.139 178 R CA 1.590 57.574 56.100 -0.192 0.000 0.952 178 R CB -1.111 29.076 30.300 -0.189 0.000 0.854 178 R HN 0.505 nan 8.270 nan 0.000 0.436 179 A N -0.006 122.591 122.820 -0.372 0.000 1.873 179 A HA -0.251 4.069 4.320 0.001 0.000 0.218 179 A C 2.463 179.739 177.584 -0.513 0.000 1.193 179 A CA 1.899 53.556 52.037 -0.633 0.000 0.629 179 A CB -1.235 17.225 19.000 -0.900 0.000 0.826 179 A HN 0.510 nan 8.150 nan 0.000 0.447 180 C N -0.805 118.269 119.300 -0.377 0.000 2.413 180 C HA -0.119 4.342 4.460 0.001 0.000 0.276 180 C C 2.670 177.641 174.990 -0.032 0.000 1.236 180 C CA 1.133 60.076 59.018 -0.125 0.000 1.735 180 C CB -1.658 25.950 27.740 -0.219 0.000 2.031 180 C HN 0.632 nan 8.230 nan 0.000 0.474 181 L N -0.687 120.518 121.223 -0.030 0.000 2.042 181 L HA -0.217 4.124 4.340 0.001 0.000 0.210 181 L C 2.515 179.383 176.870 -0.004 0.000 1.076 181 L CA 1.998 56.831 54.840 -0.011 0.000 0.749 181 L CB -0.836 41.188 42.059 -0.059 0.000 0.893 181 L HN 0.422 nan 8.230 nan 0.000 0.432 182 Y N 0.698 120.902 120.300 -0.160 0.000 2.181 182 Y HA -0.263 4.287 4.550 0.001 0.000 0.288 182 Y C 2.437 178.289 175.900 -0.080 0.000 1.146 182 Y CA 1.420 59.433 58.100 -0.145 0.000 1.164 182 Y CB -0.160 38.164 38.460 -0.226 0.000 0.982 182 Y HN 0.105 nan 8.280 nan 0.000 0.515 183 A N -0.210 122.671 122.820 0.102 0.000 2.172 183 A HA 0.158 4.478 4.320 0.001 0.000 0.216 183 A C 1.959 179.625 177.584 0.136 0.000 1.154 183 A CA 1.158 53.298 52.037 0.172 0.000 0.701 183 A CB -1.485 17.730 19.000 0.358 0.000 0.789 183 A HN 1.048 nan 8.150 nan 0.000 0.465 184 G N -1.461 107.366 108.800 0.045 0.000 2.143 184 G HA2 -0.222 3.738 3.960 0.001 0.000 0.248 184 G HA3 -0.222 3.738 3.960 0.001 0.000 0.248 184 G C 0.157 175.099 174.900 0.070 0.000 0.991 184 G CA 0.268 45.391 45.100 0.039 0.000 0.689 184 G HN 0.444 nan 8.290 nan 0.000 0.522 185 L N -0.409 120.845 121.223 0.052 0.000 2.482 185 L HA 0.267 4.607 4.340 0.001 0.000 0.273 185 L C 1.202 178.087 176.870 0.024 0.000 1.228 185 L CA -0.036 54.814 54.840 0.017 0.000 0.827 185 L CB 0.398 42.438 42.059 -0.033 0.000 1.099 185 L HN 0.101 nan 8.230 nan 0.000 0.494 186 E N 2.295 122.503 120.200 0.014 0.000 2.261 186 E HA 0.175 4.525 4.350 0.001 0.000 0.308 186 E C -0.333 176.282 176.600 0.024 0.000 1.400 186 E CA 0.042 56.444 56.400 0.003 0.000 1.542 186 E CB -0.266 29.412 29.700 -0.036 0.000 1.369 186 E HN 0.311 nan 8.360 nan 0.000 0.493 187 I N 1.491 122.094 120.570 0.055 0.000 2.322 187 I HA 0.029 4.200 4.170 0.001 0.000 0.292 187 I C 1.155 177.323 176.117 0.085 0.000 1.060 187 I CA 0.208 61.554 61.300 0.077 0.000 1.309 187 I CB 0.651 38.688 38.000 0.062 0.000 1.415 187 I HN 0.313 nan 8.210 nan 0.000 0.492 188 S N 5.391 121.119 115.700 0.046 0.000 2.446 188 S HA 0.333 4.804 4.470 0.001 0.000 0.225 188 S C 0.744 175.373 174.600 0.047 0.000 1.016 188 S CA 0.412 58.637 58.200 0.042 0.000 0.943 188 S CB 0.064 63.269 63.200 0.008 0.000 0.786 188 S HN 0.886 nan 8.310 nan 0.000 0.508 189 G N -0.231 108.543 108.800 -0.044 0.000 2.328 189 G HA2 0.512 4.472 3.960 0.001 0.000 0.295 189 G HA3 0.512 4.472 3.960 0.001 0.000 0.295 189 G C -2.064 172.712 174.900 -0.206 0.000 1.413 189 G CA -0.606 44.431 45.100 -0.104 0.000 0.817 189 G HN 0.407 nan 8.290 nan 0.000 0.546 190 I N 0.791 121.261 120.570 -0.168 0.000 2.894 190 I HA 0.681 4.851 4.170 0.001 0.000 0.302 190 I C -1.309 174.852 176.117 0.074 0.000 1.188 190 I CA -0.979 60.287 61.300 -0.056 0.000 1.014 190 I CB 2.449 40.330 38.000 -0.198 0.000 1.242 190 I HN 0.904 nan 8.210 nan 0.000 0.430 191 N N 4.939 123.732 118.700 0.155 0.000 2.598 191 N HA 0.498 5.238 4.740 0.001 0.000 0.263 191 N C -1.732 173.845 175.510 0.113 0.000 1.254 191 N CA -0.722 52.389 53.050 0.102 0.000 0.863 191 N CB 1.952 40.409 38.487 -0.051 0.000 1.586 191 N HN 0.588 nan 8.380 nan 0.000 0.491 192 A N 1.112 123.837 122.820 -0.159 0.000 2.366 192 A HA 0.345 4.666 4.320 0.001 0.000 0.272 192 A C 0.390 177.709 177.584 -0.442 0.000 1.135 192 A CA -0.274 51.338 52.037 -0.709 0.000 0.804 192 A CB 0.354 18.766 19.000 -0.980 0.000 1.064 192 A HN 0.674 nan 8.150 nan 0.000 0.499 193 E N 1.157 121.122 120.200 -0.392 0.000 2.602 193 E HA 0.240 4.590 4.350 0.001 0.000 0.255 193 E C 1.503 178.133 176.600 0.050 0.000 1.268 193 E CA -0.472 55.872 56.400 -0.092 0.000 1.007 193 E CB 0.804 30.447 29.700 -0.095 0.000 1.208 193 E HN 0.307 nan 8.360 nan 0.000 0.584 194 V N 0.586 120.601 119.914 0.169 0.000 2.307 194 V HA -0.136 3.985 4.120 0.001 0.000 0.245 194 V C 1.613 177.857 176.094 0.249 0.000 1.045 194 V CA 1.273 63.705 62.300 0.221 0.000 1.024 194 V CB -0.236 31.668 31.823 0.136 0.000 0.651 194 V HN 0.569 nan 8.190 nan 0.000 0.449 195 M N 2.123 121.838 119.600 0.192 0.000 2.219 195 M HA 0.232 4.713 4.480 0.001 0.000 0.353 195 M C -2.445 173.880 176.300 0.041 0.000 1.304 195 M CA -1.533 53.911 55.300 0.241 0.000 1.115 195 M CB 1.128 33.880 32.600 0.255 0.000 1.664 195 M HN -0.005 nan 8.290 nan 0.000 0.459 196 P HA 0.018 nan 4.420 nan 0.000 0.266 196 P C -0.353 177.002 177.300 0.091 0.000 1.195 196 P CA 0.523 63.465 63.100 -0.263 0.000 0.768 196 P CB 0.455 31.724 31.700 -0.719 0.000 0.838 197 S N -0.375 115.423 115.700 0.163 0.000 3.587 197 S HA -0.280 4.190 4.470 0.001 0.000 0.337 197 S C 0.030 174.574 174.600 -0.093 0.000 1.119 197 S CA 0.777 59.040 58.200 0.104 0.000 0.976 197 S CB -2.596 60.611 63.200 0.011 0.000 0.922 197 S HN 0.781 nan 8.310 nan 0.000 0.503 198 Q N -0.317 119.332 119.800 -0.252 0.000 2.330 198 Q HA 0.663 5.003 4.340 0.001 0.000 0.269 198 Q C -1.164 174.526 176.000 -0.518 0.000 1.022 198 Q CA -0.819 54.812 55.803 -0.286 0.000 0.796 198 Q CB 1.017 29.654 28.738 -0.169 0.000 1.271 198 Q HN 0.490 nan 8.270 nan 0.000 0.450 199 W N 1.352 122.271 121.300 -0.635 0.000 2.894 199 W HA 0.539 5.199 4.660 0.001 0.000 0.345 199 W C -0.475 175.677 176.519 -0.612 0.000 1.152 199 W CA -0.547 56.423 57.345 -0.626 0.000 1.089 199 W CB 1.507 30.554 29.460 -0.688 0.000 1.454 199 W HN 0.548 nan 8.180 nan 0.000 0.589 200 E N 1.014 121.250 120.200 0.060 0.000 2.340 200 E HA 0.518 4.869 4.350 0.001 0.000 0.273 200 E C -1.784 174.995 176.600 0.298 0.000 0.891 200 E CA -0.796 55.662 56.400 0.097 0.000 0.757 200 E CB 1.890 31.581 29.700 -0.016 0.000 1.231 200 E HN 0.286 nan 8.360 nan 0.000 0.439 201 F N 0.467 120.539 119.950 0.204 0.000 2.576 201 F HA 0.599 5.126 4.527 0.001 0.000 0.313 201 F C -1.193 174.620 175.800 0.021 0.000 1.078 201 F CA -0.886 57.156 58.000 0.069 0.000 0.921 201 F CB 1.312 40.364 39.000 0.087 0.000 1.232 201 F HN 0.205 nan 8.300 nan 0.000 0.459 202 Q N 2.029 121.859 119.800 0.049 0.000 2.312 202 Q HA 0.736 5.077 4.340 0.001 0.000 0.263 202 Q C -1.368 174.672 176.000 0.066 0.000 0.995 202 Q CA -1.032 54.750 55.803 -0.036 0.000 0.853 202 Q CB 2.771 31.486 28.738 -0.038 0.000 1.300 202 Q HN 0.655 nan 8.270 nan 0.000 0.448 203 V N 1.459 121.388 119.914 0.025 0.000 2.444 203 V HA 0.977 5.097 4.120 0.001 0.000 0.294 203 V C 0.099 176.184 176.094 -0.015 0.000 1.022 203 V CA -0.266 62.062 62.300 0.047 0.000 0.850 203 V CB 1.288 33.165 31.823 0.090 0.000 0.992 203 V HN 0.886 nan 8.190 nan 0.000 0.426 204 G N 5.674 114.455 108.800 -0.032 0.000 2.328 204 G HA2 0.521 4.481 3.960 0.001 0.000 0.299 204 G HA3 0.521 4.481 3.960 0.001 0.000 0.299 204 G C -3.608 171.224 174.900 -0.113 0.000 1.435 204 G CA -0.725 44.330 45.100 -0.076 0.000 0.865 204 G HN 0.498 nan 8.290 nan 0.000 0.601 205 P HA 0.666 nan 4.420 nan 0.000 0.286 205 P C -0.600 176.494 177.300 -0.343 0.000 1.261 205 P CA -0.517 62.427 63.100 -0.260 0.000 0.821 205 P CB 1.448 32.914 31.700 -0.389 0.000 1.013 206 C N 0.791 119.952 119.300 -0.231 0.000 2.667 206 C HA 0.629 5.089 4.460 0.001 0.000 0.323 206 C C -0.053 174.832 174.990 -0.175 0.000 1.214 206 C CA -0.203 58.699 59.018 -0.193 0.000 1.721 206 C CB 1.810 29.519 27.740 -0.051 0.000 2.275 206 C HN 0.509 nan 8.230 nan 0.000 0.491 207 T N 1.697 116.164 114.554 -0.146 0.000 2.749 207 T HA 0.561 4.912 4.350 0.001 0.000 0.287 207 T C 0.933 175.586 174.700 -0.078 0.000 0.970 207 T CA 0.778 62.858 62.100 -0.033 0.000 0.980 207 T CB 1.104 69.993 68.868 0.035 0.000 0.924 207 T HN 1.403 nan 8.240 nan 0.000 0.456 208 G N 3.624 112.323 108.800 -0.168 0.000 2.672 208 G HA2 -0.318 3.643 3.960 0.001 0.000 0.332 208 G HA3 -0.318 3.643 3.960 0.001 0.000 0.332 208 G C 1.048 175.340 174.900 -1.012 0.000 1.213 208 G CA 0.437 44.960 45.100 -0.960 0.000 0.980 208 G HN 0.600 nan 8.290 nan 0.000 0.548 209 I N 2.248 122.468 120.570 -0.584 0.000 2.394 209 I HA -0.051 4.120 4.170 0.001 0.000 0.251 209 I C 2.409 178.575 176.117 0.081 0.000 1.136 209 I CA 2.131 63.399 61.300 -0.053 0.000 1.425 209 I CB -1.254 36.845 38.000 0.165 0.000 1.079 209 I HN 0.390 nan 8.210 nan 0.000 0.425 210 D N 0.139 120.548 120.400 0.015 0.000 2.133 210 D HA -0.259 4.382 4.640 0.001 0.000 0.195 210 D C 2.047 178.380 176.300 0.056 0.000 0.997 210 D CA 1.160 55.196 54.000 0.060 0.000 0.840 210 D CB -0.140 40.669 40.800 0.015 0.000 0.947 210 D HN 0.162 nan 8.370 nan 0.000 0.452 211 M N 0.810 120.424 119.600 0.023 0.000 2.082 211 M HA -0.117 4.363 4.480 0.001 0.000 0.258 211 M C 2.087 178.348 176.300 -0.065 0.000 1.071 211 M CA 2.210 57.506 55.300 -0.007 0.000 1.103 211 M CB -1.092 31.511 32.600 0.005 0.000 1.307 211 M HN 0.041 nan 8.290 nan 0.000 0.409 212 G N -0.532 108.237 108.800 -0.052 0.000 2.514 212 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 212 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 212 G C 1.242 176.102 174.900 -0.067 0.000 1.198 212 G CA 1.386 46.331 45.100 -0.259 0.000 0.780 212 G HN 0.516 nan 8.290 nan 0.000 0.565 213 D N 0.389 120.940 120.400 0.251 0.000 2.106 213 D HA -0.116 4.524 4.640 0.001 0.000 0.191 213 D C 2.728 179.136 176.300 0.179 0.000 0.997 213 D CA 1.254 55.446 54.000 0.319 0.000 0.834 213 D CB -0.415 40.580 40.800 0.324 0.000 0.956 213 D HN 0.441 nan 8.370 nan 0.000 0.448 214 Q N -0.463 119.394 119.800 0.094 0.000 2.079 214 Q HA -0.104 4.236 4.340 0.001 0.000 0.200 214 Q C 2.272 178.242 176.000 -0.049 0.000 0.974 214 Q CA 0.494 56.294 55.803 -0.005 0.000 0.840 214 Q CB -0.187 28.557 28.738 0.010 0.000 0.898 214 Q HN 0.202 nan 8.270 nan 0.000 0.430 215 L N -0.151 121.025 121.223 -0.078 0.000 2.017 215 L HA -0.135 4.205 4.340 0.001 0.000 0.208 215 L C 1.767 178.542 176.870 -0.160 0.000 1.073 215 L CA 1.794 56.555 54.840 -0.131 0.000 0.745 215 L CB -0.774 41.099 42.059 -0.311 0.000 0.894 215 L HN 0.251 nan 8.230 nan 0.000 0.432 216 W N -1.161 120.050 121.300 -0.148 0.000 2.321 216 W HA -0.286 4.375 4.660 0.001 0.000 0.306 216 W C 2.545 178.990 176.519 -0.124 0.000 1.217 216 W CA 0.919 58.181 57.345 -0.139 0.000 1.257 216 W CB -0.245 29.133 29.460 -0.137 0.000 1.145 216 W HN 0.125 nan 8.180 nan 0.000 0.509 217 M N -0.226 119.386 119.600 0.020 0.000 2.132 217 M HA -0.129 4.351 4.480 0.001 0.000 0.263 217 M C 2.301 178.336 176.300 -0.443 0.000 1.065 217 M CA 1.908 57.021 55.300 -0.311 0.000 1.122 217 M CB -1.809 30.416 32.600 -0.626 0.000 1.365 217 M HN 0.090 nan 8.290 nan 0.000 0.411 218 A N 0.134 122.819 122.820 -0.226 0.000 1.908 218 A HA -0.217 4.103 4.320 0.001 0.000 0.218 218 A C 2.278 179.922 177.584 0.101 0.000 1.181 218 A CA 1.852 53.845 52.037 -0.072 0.000 0.627 218 A CB -0.656 18.355 19.000 0.018 0.000 0.818 218 A HN 0.483 nan 8.150 nan 0.000 0.445 219 R N -2.188 118.392 120.500 0.133 0.000 2.073 219 R HA -0.167 4.173 4.340 0.001 0.000 0.234 219 R C 2.202 178.674 176.300 0.286 0.000 1.134 219 R CA 1.764 57.989 56.100 0.209 0.000 0.952 219 R CB -0.643 29.724 30.300 0.110 0.000 0.850 219 R HN 0.734 nan 8.270 nan 0.000 0.433 220 Y N 0.751 121.125 120.300 0.122 0.000 2.081 220 Y HA -0.315 4.235 4.550 0.001 0.000 0.280 220 Y C 1.889 177.949 175.900 0.266 0.000 1.163 220 Y CA 1.640 59.809 58.100 0.114 0.000 1.135 220 Y CB -0.274 38.155 38.460 -0.052 0.000 0.970 220 Y HN -0.087 nan 8.280 nan 0.000 0.498 221 F N -0.329 119.698 119.950 0.129 0.000 2.126 221 F HA -0.232 4.296 4.527 0.001 0.000 0.299 221 F C 2.227 178.130 175.800 0.172 0.000 1.096 221 F CA 1.139 59.242 58.000 0.172 0.000 1.255 221 F CB -1.488 37.581 39.000 0.114 0.000 0.997 221 F HN 0.236 nan 8.300 nan 0.000 0.479 222 L N -0.123 121.248 121.223 0.248 0.000 1.961 222 L HA -0.230 4.110 4.340 0.001 0.000 0.210 222 L C 2.694 179.446 176.870 -0.195 0.000 1.072 222 L CA 2.013 56.709 54.840 -0.241 0.000 0.749 222 L CB -1.310 40.322 42.059 -0.711 0.000 0.889 222 L HN 0.135 nan 8.230 nan 0.000 0.432 223 H N -0.587 118.413 119.070 -0.116 0.000 2.292 223 H HA -0.254 4.303 4.556 0.001 0.000 0.292 223 H C 2.415 177.624 175.328 -0.199 0.000 1.100 223 H CA 2.254 58.225 56.048 -0.128 0.000 1.238 223 H CB -0.165 29.545 29.762 -0.087 0.000 1.355 223 H HN 0.189 nan 8.280 nan 0.000 0.484 224 R N 1.103 121.491 120.500 -0.187 0.000 2.075 224 R HA -0.071 4.269 4.340 0.001 0.000 0.232 224 R C 2.448 178.534 176.300 -0.357 0.000 1.126 224 R CA 1.263 57.090 56.100 -0.455 0.000 0.963 224 R CB -1.029 28.685 30.300 -0.976 0.000 0.858 224 R HN 0.197 nan 8.270 nan 0.000 0.435 225 V N 0.308 120.185 119.914 -0.062 0.000 2.488 225 V HA 0.012 4.132 4.120 0.001 0.000 0.246 225 V C 1.967 178.158 176.094 0.162 0.000 1.046 225 V CA 1.740 64.155 62.300 0.191 0.000 1.053 225 V CB -0.363 31.678 31.823 0.362 0.000 0.679 225 V HN 0.465 nan 8.190 nan 0.000 0.458 226 A N -0.719 122.116 122.820 0.024 0.000 1.972 226 A HA -0.227 4.094 4.320 0.001 0.000 0.219 226 A C 1.969 179.600 177.584 0.079 0.000 1.169 226 A CA 1.745 53.792 52.037 0.016 0.000 0.635 226 A CB -0.550 18.369 19.000 -0.136 0.000 0.810 226 A HN 0.681 nan 8.150 nan 0.000 0.446 227 E N -0.030 120.169 120.200 -0.002 0.000 2.108 227 E HA -0.270 4.080 4.350 0.001 0.000 0.203 227 E C 1.764 178.354 176.600 -0.017 0.000 1.022 227 E CA 1.730 58.109 56.400 -0.035 0.000 0.823 227 E CB -0.275 29.361 29.700 -0.106 0.000 0.744 227 E HN 0.765 nan 8.360 nan 0.000 0.456 228 E N -0.684 119.515 120.200 -0.002 0.000 2.333 228 E HA -0.136 4.214 4.350 0.001 0.000 0.198 228 E C 1.003 177.437 176.600 -0.276 0.000 1.007 228 E CA 0.603 56.924 56.400 -0.131 0.000 0.845 228 E CB 0.000 29.602 29.700 -0.164 0.000 0.766 228 E HN 0.307 nan 8.360 nan 0.000 0.507 229 F N -0.702 119.208 119.950 -0.068 0.000 2.661 229 F HA 0.292 4.820 4.527 0.001 0.000 0.306 229 F C 1.377 177.153 175.800 -0.041 0.000 1.094 229 F CA -0.044 57.922 58.000 -0.057 0.000 1.254 229 F CB 1.164 40.101 39.000 -0.104 0.000 1.040 229 F HN -0.042 nan 8.300 nan 0.000 0.562 230 G N 1.948 110.800 108.800 0.088 0.000 2.225 230 G HA2 -0.323 3.638 3.960 0.001 0.000 0.267 230 G HA3 -0.323 3.638 3.960 0.001 0.000 0.267 230 G C 0.031 174.967 174.900 0.059 0.000 1.024 230 G CA 0.065 45.194 45.100 0.049 0.000 0.784 230 G HN 0.388 nan 8.290 nan 0.000 0.507 231 I N 0.028 120.609 120.570 0.018 0.000 2.377 231 I HA 0.329 4.500 4.170 0.001 0.000 0.293 231 I C 0.595 176.691 176.117 -0.035 0.000 0.987 231 I CA -0.714 60.548 61.300 -0.063 0.000 1.185 231 I CB 1.420 39.251 38.000 -0.282 0.000 1.341 231 I HN -0.060 nan 8.210 nan 0.000 0.455 232 K N 6.174 126.583 120.400 0.015 0.000 2.143 232 K HA 0.575 4.896 4.320 0.001 0.000 0.272 232 K C -0.807 175.794 176.600 0.002 0.000 1.001 232 K CA -0.565 55.734 56.287 0.019 0.000 0.915 232 K CB 1.745 34.262 32.500 0.028 0.000 1.047 232 K HN 0.427 nan 8.250 nan 0.000 0.458 233 I N 1.195 121.724 120.570 -0.068 0.000 2.377 233 I HA 0.077 4.248 4.170 0.001 0.000 0.293 233 I C -0.109 175.886 176.117 -0.204 0.000 0.987 233 I CA -0.122 61.050 61.300 -0.213 0.000 1.185 233 I CB 1.896 39.566 38.000 -0.549 0.000 1.341 233 I HN 0.436 nan 8.210 nan 0.000 0.455 234 S N 5.615 121.202 115.700 -0.188 0.000 2.498 234 S HA 0.466 4.937 4.470 0.001 0.000 0.317 234 S C 0.009 174.500 174.600 -0.183 0.000 1.090 234 S CA -0.451 57.669 58.200 -0.134 0.000 1.089 234 S CB 0.353 63.489 63.200 -0.108 0.000 0.997 234 S HN 0.435 nan 8.310 nan 0.000 0.470 235 F N 3.075 123.078 119.950 0.088 0.000 2.660 235 F HA 0.260 4.787 4.527 0.001 0.000 0.302 235 F C 1.413 177.262 175.800 0.082 0.000 1.103 235 F CA -0.406 57.642 58.000 0.080 0.000 1.340 235 F CB -0.073 38.948 39.000 0.036 0.000 1.048 235 F HN 0.641 nan 8.300 nan 0.000 0.551 236 H N 2.710 121.858 119.070 0.130 0.000 2.928 236 H HA 0.022 4.578 4.556 0.001 0.000 0.338 236 H C -1.730 173.657 175.328 0.098 0.000 1.047 236 H CA -1.069 55.035 56.048 0.094 0.000 1.435 236 H CB 1.517 31.300 29.762 0.034 0.000 1.428 236 H HN -0.014 nan 8.280 nan 0.000 0.590 237 P HA -0.043 nan 4.420 nan 0.000 0.223 237 P C -0.238 177.183 177.300 0.202 0.000 1.151 237 P CA 1.271 64.395 63.100 0.040 0.000 0.787 237 P CB 0.396 32.055 31.700 -0.068 0.000 0.788 238 K N -1.046 119.642 120.400 0.479 0.000 2.865 238 K HA 0.261 4.581 4.320 0.001 0.000 0.215 238 K C -2.404 174.367 176.600 0.285 0.000 1.120 238 K CA -1.906 54.598 56.287 0.362 0.000 1.037 238 K CB 0.299 32.971 32.500 0.287 0.000 1.233 238 K HN -0.193 nan 8.250 nan 0.000 0.577 239 P HA -0.079 nan 4.420 nan 0.000 0.217 239 P C -0.367 176.938 177.300 0.008 0.000 1.151 239 P CA 0.620 63.746 63.100 0.045 0.000 0.828 239 P CB 0.477 32.268 31.700 0.151 0.000 0.788 240 L N -0.009 121.249 121.223 0.058 0.000 2.356 240 L HA 0.303 4.643 4.340 0.001 0.000 0.277 240 L C 0.209 177.220 176.870 0.234 0.000 0.996 240 L CA -0.991 53.904 54.840 0.092 0.000 0.822 240 L CB 2.017 44.057 42.059 -0.032 0.000 1.256 240 L HN -0.122 nan 8.230 nan 0.000 0.413 241 K N 2.545 123.071 120.400 0.211 0.000 2.319 241 K HA 0.577 4.898 4.320 0.001 0.000 0.265 241 K C 0.472 177.241 176.600 0.283 0.000 1.000 241 K CA 0.182 56.594 56.287 0.208 0.000 0.943 241 K CB 1.009 33.601 32.500 0.153 0.000 0.950 241 K HN 0.828 nan 8.250 nan 0.000 0.485 242 G N 1.749 110.665 108.800 0.194 0.000 2.358 242 G HA2 -0.198 3.763 3.960 0.001 0.000 0.198 242 G HA3 -0.198 3.763 3.960 0.001 0.000 0.198 242 G C -0.514 174.417 174.900 0.051 0.000 1.220 242 G CA -0.253 44.920 45.100 0.122 0.000 1.187 242 G HN 0.555 nan 8.290 nan 0.000 0.544 243 D N 0.180 120.514 120.400 -0.110 0.000 2.360 243 D HA 0.188 4.829 4.640 0.001 0.000 0.210 243 D C 0.562 176.790 176.300 -0.120 0.000 1.047 243 D CA -0.127 53.781 54.000 -0.155 0.000 0.854 243 D CB -0.009 40.637 40.800 -0.257 0.000 0.936 243 D HN 0.367 nan 8.370 nan 0.000 0.514 244 W N 2.155 123.503 121.300 0.080 0.000 2.295 244 W HA 0.048 4.708 4.660 0.000 0.000 0.335 244 W C 0.963 177.536 176.519 0.090 0.000 1.351 244 W CA -0.734 56.679 57.345 0.113 0.000 1.273 244 W CB -0.048 29.526 29.460 0.190 0.000 1.214 244 W HN -0.222 nan 8.180 nan 0.000 0.563 245 N N 1.841 120.725 118.700 0.306 0.000 2.353 245 N HA 0.081 4.821 4.740 0.001 0.000 0.248 245 N C 0.656 176.274 175.510 0.179 0.000 1.240 245 N CA 0.579 53.742 53.050 0.188 0.000 0.862 245 N CB 0.454 39.026 38.487 0.143 0.000 1.086 245 N HN 0.549 nan 8.380 nan 0.000 0.453 246 G N -0.281 108.605 108.800 0.143 0.000 2.553 246 G HA2 0.548 4.509 3.960 0.001 0.000 0.278 246 G HA3 0.548 4.509 3.960 0.001 0.000 0.278 246 G C -0.990 173.974 174.900 0.107 0.000 1.349 246 G CA -0.220 44.963 45.100 0.139 0.000 1.037 246 G HN 0.651 nan 8.290 nan 0.000 0.508 247 A N -0.821 122.062 122.820 0.104 0.000 2.357 247 A HA 0.788 5.108 4.320 0.001 0.000 0.295 247 A C 0.215 177.841 177.584 0.069 0.000 1.121 247 A CA 0.117 52.197 52.037 0.071 0.000 0.742 247 A CB 1.306 20.357 19.000 0.083 0.000 1.181 247 A HN 1.384 nan 8.150 nan 0.000 0.454 248 G N -0.762 108.060 108.800 0.038 0.000 2.597 248 G HA2 0.497 4.458 3.960 0.001 0.000 0.317 248 G HA3 0.497 4.458 3.960 0.001 0.000 0.317 248 G C -0.640 174.261 174.900 0.002 0.000 1.230 248 G CA -0.335 44.804 45.100 0.064 0.000 0.996 248 G HN 1.234 nan 8.290 nan 0.000 0.490 249 C N 1.179 120.495 119.300 0.027 0.000 3.414 249 C HA 0.432 4.892 4.460 0.001 0.000 0.208 249 C C 0.330 175.335 174.990 0.026 0.000 1.422 249 C CA -0.749 58.239 59.018 -0.050 0.000 1.437 249 C CB -2.213 25.452 27.740 -0.124 0.000 1.850 249 C HN 0.768 nan 8.230 nan 0.000 0.481 250 H N 2.342 121.369 119.070 -0.072 0.000 3.237 250 H HA 0.108 4.664 4.556 0.001 0.000 0.270 250 H C 0.889 176.184 175.328 -0.055 0.000 0.900 250 H CA 0.435 56.460 56.048 -0.038 0.000 1.415 250 H CB 0.666 30.430 29.762 0.004 0.000 1.484 250 H HN 0.780 nan 8.280 nan 0.000 0.540 251 A N 5.564 128.409 122.820 0.041 0.000 2.310 251 A HA 0.098 4.419 4.320 0.001 0.000 0.300 251 A C 0.231 177.855 177.584 0.066 0.000 1.269 251 A CA -0.846 51.205 52.037 0.024 0.000 0.909 251 A CB 0.132 19.115 19.000 -0.028 0.000 1.144 251 A HN 0.721 nan 8.150 nan 0.000 0.540 252 N N 1.454 120.183 118.700 0.048 0.000 2.499 252 N HA 0.470 5.211 4.740 0.001 0.000 0.281 252 N C -0.748 174.725 175.510 -0.063 0.000 1.098 252 N CA 0.011 53.050 53.050 -0.019 0.000 0.979 252 N CB 1.844 40.266 38.487 -0.109 0.000 1.121 252 N HN 0.333 nan 8.380 nan 0.000 0.466 253 V N 0.515 120.222 119.914 -0.345 0.000 2.876 253 V HA 0.677 4.798 4.120 0.001 0.000 0.312 253 V C -0.257 175.623 176.094 -0.358 0.000 1.085 253 V CA -0.780 61.267 62.300 -0.421 0.000 0.945 253 V CB 1.931 33.382 31.823 -0.619 0.000 1.017 253 V HN 0.856 nan 8.190 nan 0.000 0.428 254 S N 1.352 116.947 115.700 -0.176 0.000 2.542 254 S HA 0.734 5.204 4.470 0.001 0.000 0.276 254 S C -0.682 173.838 174.600 -0.133 0.000 1.148 254 S CA -0.223 57.955 58.200 -0.036 0.000 0.886 254 S CB 2.041 65.272 63.200 0.053 0.000 1.109 254 S HN 1.158 nan 8.310 nan 0.000 0.458 255 T N -0.209 114.291 114.554 -0.089 0.000 2.948 255 T HA 0.517 4.867 4.350 0.001 0.000 0.285 255 T C 1.016 175.561 174.700 -0.259 0.000 1.019 255 T CA -0.871 61.125 62.100 -0.173 0.000 1.013 255 T CB 1.546 70.364 68.868 -0.083 0.000 1.117 255 T HN 0.782 nan 8.240 nan 0.000 0.533 256 K N 0.528 120.745 120.400 -0.304 0.000 2.074 256 K HA -0.215 4.105 4.320 0.001 0.000 0.209 256 K C 1.986 178.446 176.600 -0.234 0.000 1.048 256 K CA 2.104 58.202 56.287 -0.316 0.000 0.926 256 K CB -0.231 32.120 32.500 -0.247 0.000 0.713 256 K HN 0.794 nan 8.250 nan 0.000 0.444 257 E N 0.332 120.383 120.200 -0.249 0.000 2.058 257 E HA -0.224 4.127 4.350 0.001 0.000 0.194 257 E C 2.049 178.590 176.600 -0.097 0.000 0.997 257 E CA 1.675 57.884 56.400 -0.318 0.000 0.801 257 E CB -0.268 28.968 29.700 -0.773 0.000 0.746 257 E HN 0.378 nan 8.360 nan 0.000 0.450 258 M N 0.552 120.147 119.600 -0.009 0.000 2.279 258 M HA -0.084 4.397 4.480 0.001 0.000 0.264 258 M C 2.090 178.483 176.300 0.154 0.000 1.062 258 M CA 1.337 56.727 55.300 0.149 0.000 1.099 258 M CB -0.241 32.465 32.600 0.177 0.000 1.394 258 M HN 0.033 nan 8.290 nan 0.000 0.426 259 R N -0.054 120.471 120.500 0.041 0.000 2.210 259 R HA 0.082 4.423 4.340 0.001 0.000 0.203 259 R C 0.395 176.723 176.300 0.048 0.000 1.010 259 R CA 0.385 56.535 56.100 0.082 0.000 1.008 259 R CB 0.051 30.280 30.300 -0.118 0.000 0.923 259 R HN 0.484 nan 8.270 nan 0.000 0.469 260 Q N 0.848 120.610 119.800 -0.064 0.000 2.230 260 Q HA 0.255 4.595 4.340 0.001 0.000 0.248 260 Q C -2.441 173.436 176.000 -0.205 0.000 0.915 260 Q CA -2.434 53.254 55.803 -0.193 0.000 0.900 260 Q CB 0.990 29.646 28.738 -0.136 0.000 1.229 260 Q HN -0.138 nan 8.270 nan 0.000 0.439 261 P HA -0.118 nan 4.420 nan 0.000 0.266 261 P C 0.279 177.580 177.300 0.001 0.000 1.180 261 P CA 1.306 64.236 63.100 -0.283 0.000 0.765 261 P CB 0.279 31.830 31.700 -0.248 0.000 0.806 262 G N 1.789 110.652 108.800 0.105 0.000 2.147 262 G HA2 -0.234 3.727 3.960 0.001 0.000 0.244 262 G HA3 -0.234 3.727 3.960 0.001 0.000 0.244 262 G C 1.130 176.125 174.900 0.158 0.000 1.005 262 G CA 0.186 45.349 45.100 0.105 0.000 0.713 262 G HN 0.775 nan 8.290 nan 0.000 0.515 263 G N -0.304 108.633 108.800 0.229 0.000 2.394 263 G HA2 0.036 3.996 3.960 0.001 0.000 0.215 263 G HA3 0.036 3.996 3.960 0.001 0.000 0.215 263 G C 1.603 176.624 174.900 0.201 0.000 1.165 263 G CA 2.005 47.281 45.100 0.292 0.000 0.784 263 G HN 0.745 nan 8.290 nan 0.000 0.535 264 T N 0.587 115.215 114.554 0.122 0.000 2.996 264 T HA -0.070 4.280 4.350 0.001 0.000 0.271 264 T C 2.021 176.720 174.700 -0.002 0.000 1.126 264 T CA 1.314 63.451 62.100 0.061 0.000 1.103 264 T CB -0.050 68.834 68.868 0.026 0.000 0.870 264 T HN 0.460 nan 8.240 nan 0.000 0.528 265 K N 0.647 121.008 120.400 -0.065 0.000 1.978 265 K HA -0.162 4.159 4.320 0.001 0.000 0.214 265 K C 1.758 178.202 176.600 -0.259 0.000 1.049 265 K CA 1.633 57.773 56.287 -0.246 0.000 0.939 265 K CB -0.300 31.905 32.500 -0.491 0.000 0.721 265 K HN 0.371 nan 8.250 nan 0.000 0.441 266 Y N 0.936 121.251 120.300 0.024 0.000 2.314 266 Y HA -0.069 4.481 4.550 0.001 0.000 0.293 266 Y C 2.146 178.064 175.900 0.029 0.000 1.129 266 Y CA 0.778 58.893 58.100 0.025 0.000 1.201 266 Y CB -0.245 38.236 38.460 0.035 0.000 0.999 266 Y HN 0.070 nan 8.280 nan 0.000 0.541 267 I N 0.249 120.928 120.570 0.181 0.000 2.127 267 I HA -0.317 3.853 4.170 0.001 0.000 0.241 267 I C 2.168 178.263 176.117 -0.037 0.000 1.075 267 I CA 1.693 63.064 61.300 0.118 0.000 1.334 267 I CB -0.352 37.737 38.000 0.149 0.000 1.040 267 I HN 0.260 nan 8.210 nan 0.000 0.405 268 E N 0.269 120.448 120.200 -0.034 0.000 2.110 268 E HA -0.267 4.083 4.350 0.001 0.000 0.193 268 E C 2.249 178.802 176.600 -0.078 0.000 0.988 268 E CA 1.133 57.492 56.400 -0.068 0.000 0.804 268 E CB -0.041 29.623 29.700 -0.060 0.000 0.745 268 E HN 0.519 nan 8.360 nan 0.000 0.458 269 Q N 0.062 119.830 119.800 -0.054 0.000 2.061 269 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 269 Q C 2.332 178.302 176.000 -0.049 0.000 0.984 269 Q CA 1.371 57.151 55.803 -0.038 0.000 0.846 269 Q CB -0.242 28.503 28.738 0.012 0.000 0.902 269 Q HN 0.259 nan 8.270 nan 0.000 0.421 270 A N 1.251 124.042 122.820 -0.047 0.000 1.865 270 A HA -0.209 4.111 4.320 0.001 0.000 0.217 270 A C 2.078 179.540 177.584 -0.204 0.000 1.191 270 A CA 1.439 53.421 52.037 -0.091 0.000 0.623 270 A CB -0.843 18.115 19.000 -0.070 0.000 0.826 270 A HN 0.332 nan 8.150 nan 0.000 0.444 271 I N -0.690 119.699 120.570 -0.301 0.000 2.315 271 I HA -0.288 3.882 4.170 0.001 0.000 0.251 271 I C 2.576 178.617 176.117 -0.127 0.000 1.125 271 I CA 1.868 63.030 61.300 -0.230 0.000 1.392 271 I CB -0.296 37.598 38.000 -0.176 0.000 1.065 271 I HN 0.538 nan 8.210 nan 0.000 0.424 272 E N 1.207 121.327 120.200 -0.133 0.000 2.072 272 E HA -0.193 4.157 4.350 0.001 0.000 0.190 272 E C 2.156 178.639 176.600 -0.195 0.000 0.982 272 E CA 0.850 57.159 56.400 -0.152 0.000 0.803 272 E CB 0.175 29.811 29.700 -0.106 0.000 0.755 272 E HN 0.421 nan 8.360 nan 0.000 0.453 273 K N 0.507 120.820 120.400 -0.145 0.000 2.032 273 K HA -0.176 4.145 4.320 0.001 0.000 0.209 273 K C 2.326 178.799 176.600 -0.212 0.000 1.048 273 K CA 1.206 57.411 56.287 -0.137 0.000 0.927 273 K CB -0.327 32.131 32.500 -0.070 0.000 0.712 273 K HN 0.202 nan 8.250 nan 0.000 0.441 274 L N 1.712 122.804 121.223 -0.218 0.000 2.079 274 L HA -0.220 4.120 4.340 0.001 0.000 0.210 274 L C 2.795 179.320 176.870 -0.576 0.000 1.081 274 L CA 1.593 56.263 54.840 -0.283 0.000 0.752 274 L CB -0.675 41.359 42.059 -0.041 0.000 0.896 274 L HN 0.335 nan 8.230 nan 0.000 0.433 275 S N -0.745 114.432 115.700 -0.872 0.000 2.423 275 S HA -0.189 4.282 4.470 0.001 0.000 0.231 275 S C 1.902 176.075 174.600 -0.712 0.000 1.014 275 S CA 0.947 58.260 58.200 -1.480 0.000 0.965 275 S CB -0.137 62.424 63.200 -1.064 0.000 0.785 275 S HN 0.274 nan 8.310 nan 0.000 0.495 276 K N 0.679 120.822 120.400 -0.428 0.000 2.305 276 K HA 0.263 4.583 4.320 0.001 0.000 0.199 276 K C 1.596 178.072 176.600 -0.208 0.000 1.047 276 K CA 0.476 56.608 56.287 -0.258 0.000 0.976 276 K CB 0.091 32.483 32.500 -0.180 0.000 0.765 276 K HN 0.282 nan 8.250 nan 0.000 0.474 277 R N -0.877 119.465 120.500 -0.262 0.000 2.700 277 R HA 0.095 4.435 4.340 0.001 0.000 0.377 277 R C 0.607 176.768 176.300 -0.232 0.000 1.130 277 R CA -0.034 55.936 56.100 -0.216 0.000 1.055 277 R CB 0.089 30.265 30.300 -0.206 0.000 1.387 277 R HN 0.230 nan 8.270 nan 0.000 0.580 278 H N 0.667 119.586 119.070 -0.252 0.000 2.319 278 H HA -0.104 4.452 4.556 0.001 0.000 0.299 278 H C 1.901 177.190 175.328 -0.064 0.000 1.092 278 H CA 2.351 58.342 56.048 -0.095 0.000 1.302 278 H CB 0.312 30.105 29.762 0.053 0.000 1.373 278 H HN 0.300 nan 8.280 nan 0.000 0.497 279 A N 0.400 123.193 122.820 -0.044 0.000 1.898 279 A HA -0.152 4.168 4.320 0.001 0.000 0.216 279 A C 2.246 179.747 177.584 -0.138 0.000 1.181 279 A CA 1.759 53.744 52.037 -0.088 0.000 0.620 279 A CB -0.415 18.577 19.000 -0.013 0.000 0.819 279 A HN 0.586 nan 8.150 nan 0.000 0.442 280 E N -0.600 119.539 120.200 -0.102 0.000 2.110 280 E HA -0.146 4.204 4.350 0.001 0.000 0.193 280 E C 1.868 178.404 176.600 -0.106 0.000 0.988 280 E CA 1.370 57.715 56.400 -0.092 0.000 0.804 280 E CB -0.367 29.313 29.700 -0.034 0.000 0.745 280 E HN 0.804 nan 8.360 nan 0.000 0.458 281 H N -0.182 118.681 119.070 -0.346 0.000 2.276 281 H HA -0.077 4.479 4.556 0.001 0.000 0.301 281 H C 2.028 176.901 175.328 -0.760 0.000 1.073 281 H CA 1.008 56.690 56.048 -0.610 0.000 1.311 281 H CB 0.030 29.332 29.762 -0.766 0.000 1.379 281 H HN 0.093 nan 8.280 nan 0.000 0.494 282 I N 1.442 121.696 120.570 -0.526 0.000 2.181 282 I HA -0.335 3.835 4.170 0.001 0.000 0.247 282 I C 2.468 178.515 176.117 -0.116 0.000 1.081 282 I CA 1.469 62.581 61.300 -0.314 0.000 1.340 282 I CB -0.824 36.986 38.000 -0.316 0.000 1.036 282 I HN 0.259 nan 8.210 nan 0.000 0.417 283 K N 0.581 120.889 120.400 -0.153 0.000 2.152 283 K HA -0.158 4.162 4.320 0.001 0.000 0.206 283 K C 1.816 178.367 176.600 -0.082 0.000 1.048 283 K CA 0.941 57.151 56.287 -0.129 0.000 0.933 283 K CB 0.149 32.509 32.500 -0.232 0.000 0.721 283 K HN 0.235 nan 8.250 nan 0.000 0.447 284 L N -0.978 120.204 121.223 -0.068 0.000 2.226 284 L HA -0.040 4.301 4.340 0.001 0.000 0.218 284 L C 1.021 178.081 176.870 0.316 0.000 1.162 284 L CA 0.769 55.716 54.840 0.179 0.000 2.417 284 L CB -1.040 41.118 42.059 0.166 0.000 2.139 284 L HN 0.270 nan 8.230 nan 0.000 1.037 285 Y N 0.456 120.784 120.300 0.046 0.000 4.808 285 Y HA -0.278 4.273 4.550 0.001 0.000 0.212 285 Y C 0.875 176.805 175.900 0.050 0.000 1.003 285 Y CA 0.364 58.486 58.100 0.038 0.000 1.871 285 Y CB -1.455 37.020 38.460 0.026 0.000 1.610 285 Y HN 0.698 nan 8.280 nan 0.000 0.556 286 G N -0.164 108.753 108.800 0.196 0.000 2.906 286 G HA2 0.119 4.080 3.960 0.001 0.000 0.686 286 G HA3 0.119 4.080 3.960 0.001 0.000 0.686 286 G C -0.362 174.601 174.900 0.106 0.000 1.170 286 G CA -0.585 44.586 45.100 0.118 0.000 0.775 286 G HN 0.813 nan 8.290 nan 0.000 0.630 287 S N 0.606 116.351 115.700 0.077 0.000 2.617 287 S HA 0.523 4.993 4.470 0.001 0.000 0.269 287 S C 0.671 175.267 174.600 -0.006 0.000 1.292 287 S CA 0.388 58.623 58.200 0.058 0.000 1.010 287 S CB 1.251 64.490 63.200 0.064 0.000 0.944 287 S HN 2.032 nan 8.310 nan 0.000 0.536 288 D N -0.422 119.989 120.400 0.019 0.000 2.733 288 D HA -0.226 4.415 4.640 0.001 0.000 0.228 288 D C 0.360 176.662 176.300 0.003 0.000 1.182 288 D CA 0.887 54.898 54.000 0.017 0.000 0.620 288 D CB -1.708 39.114 40.800 0.036 0.000 1.027 288 D HN 0.543 nan 8.370 nan 0.000 0.415 289 N N 0.759 119.478 118.700 0.032 0.000 2.453 289 N HA -0.117 4.624 4.740 0.001 0.000 0.183 289 N C 1.022 176.577 175.510 0.075 0.000 1.041 289 N CA 1.307 54.391 53.050 0.056 0.000 0.900 289 N CB -0.031 38.509 38.487 0.088 0.000 0.961 289 N HN 0.547 nan 8.380 nan 0.000 0.443 290 D N -0.094 120.350 120.400 0.074 0.000 2.221 290 D HA -0.207 4.433 4.640 0.001 0.000 0.204 290 D C 1.342 177.693 176.300 0.085 0.000 0.982 290 D CA 1.058 55.105 54.000 0.079 0.000 0.857 290 D CB -0.681 40.163 40.800 0.074 0.000 0.934 290 D HN 0.493 nan 8.370 nan 0.000 0.475 291 M N -1.184 118.473 119.600 0.095 0.000 2.581 291 M HA 0.308 4.788 4.480 0.001 0.000 0.224 291 M C 0.779 177.148 176.300 0.115 0.000 1.171 291 M CA -0.174 55.193 55.300 0.113 0.000 0.993 291 M CB 0.005 32.694 32.600 0.149 0.000 1.685 291 M HN -0.106 nan 8.290 nan 0.000 0.479 302 M N 2.644 122.321 119.600 0.129 0.000 2.319 302 M HA 0.004 4.484 4.480 0.001 0.000 0.265 302 M C 1.874 178.341 176.300 0.278 0.000 1.068 302 M CA 2.047 57.454 55.300 0.178 0.000 1.118 302 M CB -1.294 31.377 32.600 0.118 0.000 1.395 302 M HN 0.917 nan 8.290 nan 0.000 0.435 303 T N -2.929 111.739 114.554 0.191 0.000 3.000 303 T HA 0.405 4.755 4.350 0.001 0.000 0.248 303 T C 0.796 175.521 174.700 0.042 0.000 1.034 303 T CA 0.091 62.290 62.100 0.165 0.000 1.060 303 T CB 0.024 68.944 68.868 0.086 0.000 0.983 303 T HN 0.203 nan 8.240 nan 0.000 0.482 304 A N 1.403 124.209 122.820 -0.023 0.000 2.331 304 A HA 0.656 4.977 4.320 0.001 0.000 0.283 304 A C -0.938 176.448 177.584 -0.331 0.000 1.142 304 A CA -0.704 51.255 52.037 -0.129 0.000 0.812 304 A CB 0.093 19.058 19.000 -0.058 0.000 1.074 304 A HN 0.537 nan 8.150 nan 0.000 0.497 305 F N 3.019 122.666 119.950 -0.504 0.000 2.444 305 F HA 0.587 5.115 4.527 0.001 0.000 0.342 305 F C 0.384 176.071 175.800 -0.189 0.000 1.121 305 F CA 0.173 57.905 58.000 -0.447 0.000 0.997 305 F CB 1.542 40.249 39.000 -0.489 0.000 1.130 305 F HN 0.698 nan 8.300 nan 0.000 0.454 306 S N 3.601 119.022 115.700 -0.465 0.000 2.618 306 S HA 0.892 5.362 4.470 0.001 0.000 0.277 306 S C -1.048 173.339 174.600 -0.356 0.000 1.138 306 S CA -0.295 57.777 58.200 -0.213 0.000 0.844 306 S CB 1.673 64.798 63.200 -0.124 0.000 1.127 306 S HN 1.019 nan 8.310 nan 0.000 0.474 307 S N -0.198 115.435 115.700 -0.112 0.000 2.579 307 S HA 0.979 5.449 4.470 0.001 0.000 0.272 307 S C -0.240 174.338 174.600 -0.036 0.000 1.141 307 S CA -0.385 57.763 58.200 -0.086 0.000 0.843 307 S CB 1.087 64.289 63.200 0.004 0.000 1.122 307 S HN 2.225 nan 8.310 nan 0.000 0.468 308 G N 0.148 108.929 108.800 -0.032 0.000 2.387 308 G HA2 0.482 4.442 3.960 0.001 0.000 0.294 308 G HA3 0.482 4.442 3.960 0.001 0.000 0.294 308 G C -1.431 173.459 174.900 -0.017 0.000 1.509 308 G CA -0.462 44.625 45.100 -0.021 0.000 0.806 308 G HN 1.048 nan 8.290 nan 0.000 0.546 309 V N 1.105 121.009 119.914 -0.016 0.000 2.811 309 V HA 0.438 4.558 4.120 0.001 0.000 0.302 309 V C 1.523 177.609 176.094 -0.014 0.000 1.063 309 V CA 0.846 63.135 62.300 -0.017 0.000 1.088 309 V CB 1.120 32.931 31.823 -0.021 0.000 0.982 309 V HN 2.538 nan 8.190 nan 0.000 0.485 310 A N 3.761 126.574 122.820 -0.011 0.000 1.999 310 A HA -0.202 4.118 4.320 0.001 0.000 0.261 310 A C 0.356 177.937 177.584 -0.005 0.000 1.316 310 A CA 0.990 53.025 52.037 -0.004 0.000 0.752 310 A CB -1.389 17.608 19.000 -0.005 0.000 1.166 310 A HN 0.843 nan 8.150 nan 0.000 0.311 311 N N 0.000 118.698 118.700 -0.004 0.000 2.685 311 N HA 0.246 4.986 4.740 0.001 0.000 0.252 311 N C 0.608 176.111 175.510 -0.011 0.000 1.261 311 N CA -0.542 52.501 53.050 -0.013 0.000 0.768 311 N CB 0.764 39.237 38.487 -0.024 0.000 1.304 311 N HN 0.511 nan 8.380 nan 0.000 0.536 312 R N 0.088 120.588 120.500 -0.001 0.000 2.346 312 R HA 0.109 4.449 4.340 0.001 0.000 0.199 312 R C 1.372 177.669 176.300 -0.004 0.000 1.015 312 R CA 0.662 56.768 56.100 0.009 0.000 1.058 312 R CB 0.282 30.597 30.300 0.026 0.000 0.921 312 R HN 0.362 nan 8.270 nan 0.000 0.475 313 G N 0.040 108.828 108.800 -0.020 0.000 2.762 313 G HA2 -0.054 3.906 3.960 0.001 0.000 0.209 313 G HA3 -0.054 3.906 3.960 0.001 0.000 0.209 313 G C 0.426 175.296 174.900 -0.049 0.000 1.134 313 G CA -0.199 44.885 45.100 -0.026 0.000 0.781 313 G HN 0.230 nan 8.290 nan 0.000 0.528 314 S N 0.273 115.932 115.700 -0.068 0.000 2.645 314 S HA 0.411 4.881 4.470 0.001 0.000 0.266 314 S C 1.284 175.790 174.600 -0.158 0.000 1.258 314 S CA -0.058 58.070 58.200 -0.120 0.000 0.990 314 S CB 1.742 64.870 63.200 -0.120 0.000 0.967 314 S HN 0.006 nan 8.310 nan 0.000 0.556 315 S N -0.035 115.494 115.700 -0.285 0.000 2.371 315 S HA 0.135 4.605 4.470 0.001 0.000 0.224 315 S C 0.671 175.137 174.600 -0.223 0.000 1.029 315 S CA 0.682 58.694 58.200 -0.312 0.000 0.978 315 S CB -0.296 62.501 63.200 -0.671 0.000 0.833 315 S HN 0.567 nan 8.310 nan 0.000 0.466 316 I N 1.353 121.766 120.570 -0.262 0.000 2.509 316 I HA 0.454 4.624 4.170 0.001 0.000 0.293 316 I C -0.104 176.007 176.117 -0.010 0.000 1.020 316 I CA -0.451 60.829 61.300 -0.032 0.000 1.088 316 I CB 1.694 39.714 38.000 0.034 0.000 1.267 316 I HN 0.094 nan 8.210 nan 0.000 0.430 317 R N 6.769 127.308 120.500 0.065 0.000 2.480 317 R HA 0.624 4.965 4.340 0.001 0.000 0.306 317 R C -1.390 174.958 176.300 0.079 0.000 0.958 317 R CA -0.562 55.564 56.100 0.043 0.000 0.861 317 R CB 1.577 31.892 30.300 0.025 0.000 1.171 317 R HN 0.597 nan 8.270 nan 0.000 0.445 318 I N 6.565 127.155 120.570 0.034 0.000 2.312 318 I HA 0.275 4.446 4.170 0.001 0.000 0.291 318 I C -1.993 174.095 176.117 -0.049 0.000 1.031 318 I CA -2.488 58.811 61.300 -0.002 0.000 1.293 318 I CB 1.489 39.483 38.000 -0.010 0.000 1.403 318 I HN 0.396 nan 8.210 nan 0.000 0.484 319 P HA 0.011 nan 4.420 nan 0.000 0.264 319 P C 0.675 177.923 177.300 -0.087 0.000 1.183 319 P CA 0.000 63.043 63.100 -0.095 0.000 0.763 319 P CB 0.559 32.141 31.700 -0.198 0.000 0.807 320 R N 2.366 122.840 120.500 -0.044 0.000 2.103 320 R HA -0.166 4.175 4.340 0.001 0.000 0.242 320 R C 1.810 178.076 176.300 -0.057 0.000 1.142 320 R CA 2.353 58.429 56.100 -0.040 0.000 0.960 320 R CB -0.543 29.746 30.300 -0.018 0.000 0.858 320 R HN 0.502 nan 8.270 nan 0.000 0.439 321 S N 0.175 115.842 115.700 -0.056 0.000 2.369 321 S HA -0.188 4.283 4.470 0.001 0.000 0.225 321 S C 2.077 176.598 174.600 -0.132 0.000 1.043 321 S CA 1.759 59.917 58.200 -0.069 0.000 1.074 321 S CB -0.715 62.464 63.200 -0.036 0.000 0.962 321 S HN 0.150 nan 8.310 nan 0.000 0.433 322 V N 2.487 122.287 119.914 -0.191 0.000 2.255 322 V HA -0.266 3.855 4.120 0.001 0.000 0.247 322 V C 2.838 178.830 176.094 -0.170 0.000 1.051 322 V CA 1.865 64.016 62.300 -0.248 0.000 1.018 322 V CB -1.477 30.146 31.823 -0.332 0.000 0.641 322 V HN 0.600 nan 8.190 nan 0.000 0.445 323 A N 0.192 122.942 122.820 -0.116 0.000 1.873 323 A HA -0.304 4.016 4.320 0.001 0.000 0.218 323 A C 2.479 180.027 177.584 -0.059 0.000 1.193 323 A CA 3.269 55.264 52.037 -0.069 0.000 0.629 323 A CB -0.970 18.000 19.000 -0.050 0.000 0.826 323 A HN 0.557 nan 8.150 nan 0.000 0.447 324 K N -0.221 120.142 120.400 -0.061 0.000 2.152 324 K HA -0.144 4.177 4.320 0.001 0.000 0.206 324 K C 1.700 178.272 176.600 -0.047 0.000 1.048 324 K CA 1.925 58.187 56.287 -0.043 0.000 0.933 324 K CB -0.683 31.796 32.500 -0.035 0.000 0.721 324 K HN 0.767 nan 8.250 nan 0.000 0.447 325 E N -2.117 118.018 120.200 -0.109 0.000 2.452 325 E HA 0.194 4.544 4.350 0.001 0.000 0.197 325 E C 1.069 177.629 176.600 -0.067 0.000 1.022 325 E CA 0.299 56.614 56.400 -0.142 0.000 0.890 325 E CB 0.457 29.942 29.700 -0.359 0.000 0.918 325 E HN 0.668 nan 8.360 nan 0.000 0.496 326 G N 1.239 110.015 108.800 -0.040 0.000 2.176 326 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 326 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 326 G C -0.159 174.875 174.900 0.222 0.000 0.979 326 G CA 0.880 46.042 45.100 0.103 0.000 0.641 326 G HN 0.324 nan 8.290 nan 0.000 0.530 327 Y N -3.437 116.879 120.300 0.027 0.000 2.656 327 Y HA 0.730 5.280 4.550 0.001 0.000 0.334 327 Y C 0.671 176.595 175.900 0.041 0.000 1.179 327 Y CA -0.541 57.587 58.100 0.046 0.000 1.050 327 Y CB 0.821 39.312 38.460 0.052 0.000 1.308 327 Y HN 1.525 nan 8.280 nan 0.000 0.456 328 G N 0.668 109.562 108.800 0.155 0.000 2.272 328 G HA2 0.279 4.239 3.960 0.001 0.000 0.068 328 G HA3 0.279 4.239 3.960 0.001 0.000 0.068 328 G C -1.672 173.358 174.900 0.217 0.000 1.073 328 G CA 0.029 45.199 45.100 0.117 0.000 1.154 328 G HN 1.536 nan 8.290 nan 0.000 0.429 329 Y N -0.564 119.794 120.300 0.095 0.000 2.689 329 Y HA 0.847 5.397 4.550 0.001 0.000 0.333 329 Y C -0.646 175.355 175.900 0.168 0.000 1.190 329 Y CA -1.882 56.269 58.100 0.086 0.000 1.063 329 Y CB 0.934 39.397 38.460 0.003 0.000 1.294 329 Y HN 1.134 nan 8.280 nan 0.000 0.466 330 F N -0.809 119.288 119.950 0.245 0.000 2.579 330 F HA 0.731 5.259 4.527 0.001 0.000 0.324 330 F C -0.738 175.248 175.800 0.310 0.000 1.058 330 F CA -1.329 56.765 58.000 0.156 0.000 0.944 330 F CB 2.085 41.155 39.000 0.116 0.000 1.245 330 F HN 0.678 nan 8.300 nan 0.000 0.477 331 E N 1.636 122.050 120.200 0.356 0.000 2.114 331 E HA 0.110 4.461 4.350 0.001 0.000 0.266 331 E C -1.575 175.167 176.600 0.237 0.000 0.896 331 E CA -0.688 55.857 56.400 0.241 0.000 0.750 331 E CB 0.781 30.607 29.700 0.210 0.000 1.121 331 E HN 0.679 nan 8.360 nan 0.000 0.413 332 D N 4.456 124.996 120.400 0.232 0.000 2.365 332 D HA 0.064 4.704 4.640 0.001 0.000 0.237 332 D C 0.430 176.737 176.300 0.011 0.000 1.190 332 D CA -0.107 54.032 54.000 0.232 0.000 0.867 332 D CB 0.601 41.630 40.800 0.381 0.000 1.050 332 D HN 0.504 nan 8.370 nan 0.000 0.491 333 R N 3.096 123.519 120.500 -0.129 0.000 2.310 333 R HA 0.135 4.475 4.340 0.001 0.000 0.202 333 R C 1.462 177.673 176.300 -0.148 0.000 0.933 333 R CA -0.040 55.779 56.100 -0.469 0.000 1.054 333 R CB 0.488 30.461 30.300 -0.544 0.000 0.985 333 R HN 0.309 nan 8.270 nan 0.000 0.489 334 R N 0.969 121.507 120.500 0.062 0.000 2.093 334 R HA 0.045 4.385 4.340 0.001 0.000 0.224 334 R C -1.583 174.825 176.300 0.179 0.000 1.101 334 R CA 0.168 56.397 56.100 0.215 0.000 0.979 334 R CB -1.234 29.331 30.300 0.440 0.000 0.877 334 R HN 0.154 nan 8.270 nan 0.000 0.441 335 P HA 0.038 nan 4.420 nan 0.000 0.268 335 P C -0.853 176.410 177.300 -0.062 0.000 1.204 335 P CA 0.238 63.139 63.100 -0.332 0.000 0.768 335 P CB 1.068 32.366 31.700 -0.671 0.000 0.842 336 A N 2.471 125.282 122.820 -0.015 0.000 2.287 336 A HA 0.263 4.583 4.320 0.001 0.000 0.273 336 A C 1.950 179.534 177.584 -0.000 0.000 1.091 336 A CA 0.211 52.263 52.037 0.024 0.000 0.817 336 A CB -0.178 18.843 19.000 0.035 0.000 1.069 336 A HN 0.508 nan 8.150 nan 0.000 0.492 337 S N 0.571 116.297 115.700 0.042 0.000 2.402 337 S HA -0.209 4.262 4.470 0.001 0.000 0.233 337 S C 1.352 175.997 174.600 0.075 0.000 1.030 337 S CA 2.046 60.298 58.200 0.088 0.000 1.003 337 S CB -0.673 62.628 63.200 0.168 0.000 0.813 337 S HN 0.918 nan 8.310 nan 0.000 0.477 338 N N 0.828 119.555 118.700 0.045 0.000 2.362 338 N HA 0.095 4.835 4.740 0.001 0.000 0.204 338 N C 0.098 175.566 175.510 -0.069 0.000 1.166 338 N CA -0.274 52.777 53.050 0.002 0.000 0.831 338 N CB -0.736 37.779 38.487 0.047 0.000 1.008 338 N HN 0.361 nan 8.380 nan 0.000 0.472 339 I N 1.360 121.867 120.570 -0.105 0.000 2.836 339 I HA 0.069 4.239 4.170 0.001 0.000 0.285 339 I C -0.069 175.956 176.117 -0.154 0.000 1.174 339 I CA -1.040 60.205 61.300 -0.092 0.000 1.405 339 I CB 0.481 38.394 38.000 -0.144 0.000 1.385 339 I HN 0.076 nan 8.210 nan 0.000 0.594 340 D N 8.784 129.189 120.400 0.008 0.000 2.339 340 D HA 0.233 4.873 4.640 0.001 0.000 0.241 340 D C -1.738 174.550 176.300 -0.020 0.000 1.183 340 D CA -2.194 51.861 54.000 0.091 0.000 0.859 340 D CB 1.345 42.392 40.800 0.410 0.000 1.067 340 D HN 0.293 nan 8.370 nan 0.000 0.484 341 P HA -0.230 nan 4.420 nan 0.000 0.217 341 P C 0.998 178.241 177.300 -0.094 0.000 1.151 341 P CA 1.170 64.082 63.100 -0.313 0.000 0.849 341 P CB 0.087 31.457 31.700 -0.550 0.000 0.787 342 Y N -0.038 120.379 120.300 0.194 0.000 2.128 342 Y HA -0.145 4.406 4.550 0.001 0.000 0.284 342 Y C 2.796 178.810 175.900 0.190 0.000 1.154 342 Y CA 0.748 59.001 58.100 0.255 0.000 1.149 342 Y CB -1.683 36.985 38.460 0.346 0.000 0.976 342 Y HN -0.148 nan 8.280 nan 0.000 0.505 343 L N -1.517 119.915 121.223 0.348 0.000 2.027 343 L HA -0.185 4.156 4.340 0.001 0.000 0.206 343 L C 2.349 179.290 176.870 0.119 0.000 1.074 343 L CA 0.888 55.867 54.840 0.231 0.000 0.745 343 L CB -0.833 41.397 42.059 0.283 0.000 0.898 343 L HN 0.079 nan 8.230 nan 0.000 0.433 344 V N 0.129 120.076 119.914 0.056 0.000 2.244 344 V HA -0.286 3.834 4.120 0.001 0.000 0.244 344 V C 2.785 178.838 176.094 -0.068 0.000 1.042 344 V CA 2.486 64.773 62.300 -0.021 0.000 1.006 344 V CB -0.756 30.948 31.823 -0.198 0.000 0.641 344 V HN 0.674 nan 8.190 nan 0.000 0.446 345 T N -1.685 112.752 114.554 -0.195 0.000 2.833 345 T HA -0.092 4.258 4.350 0.001 0.000 0.269 345 T C 1.921 176.675 174.700 0.090 0.000 1.054 345 T CA 1.498 63.345 62.100 -0.422 0.000 1.135 345 T CB -0.869 67.511 68.868 -0.814 0.000 0.869 345 T HN 0.485 nan 8.240 nan 0.000 0.466 346 G N 1.438 110.294 108.800 0.094 0.000 2.511 346 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 346 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 346 G C 1.487 176.349 174.900 -0.063 0.000 1.218 346 G CA 0.725 45.779 45.100 -0.076 0.000 0.788 346 G HN 0.539 nan 8.290 nan 0.000 0.560 347 I N 0.106 120.658 120.570 -0.030 0.000 2.614 347 I HA -0.074 4.097 4.170 0.001 0.000 0.258 347 I C 2.615 178.745 176.117 0.021 0.000 1.189 347 I CA 1.085 62.349 61.300 -0.060 0.000 1.462 347 I CB 0.039 37.919 38.000 -0.199 0.000 1.092 347 I HN 0.286 nan 8.210 nan 0.000 0.442 348 M N 0.122 119.783 119.600 0.102 0.000 2.067 348 M HA -0.273 4.207 4.480 0.001 0.000 0.260 348 M C 2.537 179.042 176.300 0.342 0.000 1.069 348 M CA 2.150 57.657 55.300 0.346 0.000 1.117 348 M CB -0.797 32.084 32.600 0.469 0.000 1.334 348 M HN 0.453 nan 8.290 nan 0.000 0.407 349 C N 0.596 120.081 119.300 0.307 0.000 2.413 349 C HA -0.192 4.268 4.460 0.001 0.000 0.276 349 C C 2.671 177.662 174.990 0.001 0.000 1.236 349 C CA 1.912 61.034 59.018 0.173 0.000 1.735 349 C CB -1.339 26.471 27.740 0.116 0.000 2.031 349 C HN 0.802 nan 8.230 nan 0.000 0.474 350 E N 0.023 120.231 120.200 0.013 0.000 2.086 350 E HA -0.295 4.055 4.350 0.001 0.000 0.200 350 E C 2.002 178.631 176.600 0.048 0.000 1.012 350 E CA 2.525 58.938 56.400 0.022 0.000 0.812 350 E CB -0.368 29.348 29.700 0.026 0.000 0.743 350 E HN 0.802 nan 8.360 nan 0.000 0.453 351 T N -2.330 112.298 114.554 0.124 0.000 3.051 351 T HA 0.096 4.446 4.350 0.001 0.000 0.255 351 T C 1.798 176.545 174.700 0.078 0.000 1.085 351 T CA 0.641 62.807 62.100 0.111 0.000 1.109 351 T CB 0.293 69.259 68.868 0.164 0.000 0.921 351 T HN 0.069 nan 8.240 nan 0.000 0.488 352 V N 0.426 120.408 119.914 0.113 0.000 2.500 352 V HA 0.037 4.157 4.120 0.001 0.000 0.243 352 V C 2.745 178.846 176.094 0.012 0.000 1.039 352 V CA 1.209 63.572 62.300 0.104 0.000 1.053 352 V CB -0.279 31.679 31.823 0.225 0.000 0.695 352 V HN 0.643 nan 8.190 nan 0.000 0.463 353 C N -0.415 118.813 119.300 -0.119 0.000 2.611 353 C HA 0.632 5.093 4.460 0.001 0.000 0.282 353 C C 1.171 175.983 174.990 -0.296 0.000 1.321 353 C CA 0.244 59.062 59.018 -0.333 0.000 1.747 353 C CB -0.472 26.801 27.740 -0.778 0.000 2.124 353 C HN 0.745 nan 8.230 nan 0.000 0.531 354 G N 0.238 108.934 108.800 -0.174 0.000 2.653 354 G HA2 0.461 4.421 3.960 0.001 0.000 0.656 354 G HA3 0.461 4.421 3.960 0.001 0.000 0.656 354 G C -0.524 174.486 174.900 0.184 0.000 1.419 354 G CA -0.426 44.720 45.100 0.077 0.000 0.862 354 G HN 0.606 nan 8.290 nan 0.000 0.639 355 A N 1.015 123.905 122.820 0.116 0.000 2.387 355 A HA 0.783 5.103 4.320 0.001 0.000 0.251 355 A C 0.596 178.245 177.584 0.109 0.000 1.113 355 A CA 0.453 52.549 52.037 0.098 0.000 0.794 355 A CB 0.226 19.257 19.000 0.052 0.000 1.069 355 A HN 1.415 nan 8.150 nan 0.000 0.506 356 I N -0.641 119.968 120.570 0.064 0.000 2.722 356 I HA 0.221 4.391 4.170 0.001 0.000 0.295 356 I C 0.272 176.401 176.117 0.019 0.000 1.161 356 I CA -0.599 60.721 61.300 0.034 0.000 1.032 356 I CB 2.329 40.340 38.000 0.019 0.000 1.244 356 I HN 0.901 nan 8.210 nan 0.000 0.421 357 D N 2.729 123.136 120.400 0.011 0.000 2.317 357 D HA -0.156 4.484 4.640 0.001 0.000 0.211 357 D C 1.100 177.405 176.300 0.008 0.000 0.966 357 D CA 0.907 54.912 54.000 0.009 0.000 0.876 357 D CB -0.041 40.764 40.800 0.007 0.000 0.927 357 D HN 0.570 nan 8.370 nan 0.000 0.519 358 N N 1.151 119.854 118.700 0.005 0.000 2.409 358 N HA -0.014 4.727 4.740 0.001 0.000 0.179 358 N C -0.317 175.197 175.510 0.006 0.000 1.032 358 N CA 0.686 53.739 53.050 0.005 0.000 0.898 358 N CB 0.344 38.829 38.487 -0.003 0.000 0.971 358 N HN 0.276 nan 8.380 nan 0.000 0.441 359 A N -0.832 121.990 122.820 0.004 0.000 2.589 359 A HA 0.441 4.761 4.320 0.001 0.000 0.296 359 A C -2.003 175.582 177.584 0.002 0.000 1.062 359 A CA -0.766 51.272 52.037 0.001 0.000 0.686 359 A CB 1.208 20.198 19.000 -0.017 0.000 1.282 359 A HN 0.156 nan 8.150 nan 0.000 0.404 360 D N 2.696 123.097 120.400 0.001 0.000 2.440 360 D HA 0.383 5.023 4.640 0.001 0.000 0.252 360 D C 0.887 177.180 176.300 -0.013 0.000 1.180 360 D CA -0.533 53.465 54.000 -0.005 0.000 0.894 360 D CB 0.840 41.637 40.800 -0.004 0.000 1.111 360 D HN 0.264 nan 8.370 nan 0.000 0.544 361 M N 1.470 121.057 119.600 -0.021 0.000 2.065 361 M HA -0.144 4.336 4.480 0.001 0.000 0.259 361 M C 2.156 178.427 176.300 -0.048 0.000 1.069 361 M CA 1.543 56.826 55.300 -0.028 0.000 1.110 361 M CB -1.511 31.068 32.600 -0.034 0.000 1.328 361 M HN 0.559 nan 8.290 nan 0.000 0.405 362 T N -0.374 114.130 114.554 -0.083 0.000 2.788 362 T HA -0.154 4.197 4.350 0.001 0.000 0.268 362 T C 1.878 176.495 174.700 -0.139 0.000 1.044 362 T CA 1.419 63.415 62.100 -0.173 0.000 1.139 362 T CB 0.026 68.796 68.868 -0.163 0.000 0.867 362 T HN 0.380 nan 8.240 nan 0.000 0.454 363 K N 0.465 120.833 120.400 -0.052 0.000 2.097 363 K HA -0.026 4.295 4.320 0.001 0.000 0.205 363 K C 1.177 177.808 176.600 0.052 0.000 1.050 363 K CA 0.877 57.161 56.287 -0.004 0.000 0.938 363 K CB -0.201 32.299 32.500 0.000 0.000 0.718 363 K HN 0.369 nan 8.250 nan 0.000 0.442 364 E N 0.758 120.980 120.200 0.036 0.000 2.070 364 E HA -0.114 4.236 4.350 0.001 0.000 0.249 364 E C -1.334 175.343 176.600 0.128 0.000 1.247 364 E CA 0.507 56.915 56.400 0.013 0.000 1.009 364 E CB -0.570 29.103 29.700 -0.046 0.000 1.093 364 E HN 0.030 nan 8.360 nan 0.000 0.443 365 F N 2.611 122.459 119.950 -0.171 0.000 3.181 365 F HA 0.119 4.646 4.527 0.001 0.000 0.418 365 F C -0.627 175.119 175.800 -0.089 0.000 1.117 365 F CA -0.591 57.329 58.000 -0.133 0.000 1.255 365 F CB 0.320 39.267 39.000 -0.087 0.000 2.615 365 F HN 0.350 nan 8.300 nan 0.000 0.640 366 E N 0.000 120.150 120.200 -0.084 0.000 2.725 366 E HA 0.000 4.350 4.350 0.001 0.000 0.291 366 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 366 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440