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 2we4_1_D DATA FIRST_RESID 2 DATA SEQUENCE GKKMVVALGG NAILSNDASA HAQQQALVQT SAYLVHLIKQ GHRLIVSHGN DATA SEQUENCE GPQVGNLLLQ QQAADSEKNP AMPLDTCVAM TQGSIGYWLS NALNQELNKA DATA SEQUENCE GIKKQVATVL TQVVVDPADE AFKNPTKPIG PFLTEAEAKE AMQAGAIFKE DATA SEQUENCE DAGRGWRKVV PSPKPIDIHE AETINTLIKN DIITISCGGG GIPVVGQELK DATA SEQUENCE GVEAVIDKDF ASEKLAELVD ADALVILTGV DYVCINYGKP DEKQLTNVTV DATA SEQUENCE AELEEYKQAG HFAPGSMLPK IEAAIQFVES QPNKQAIITS LENLGSMSGD DATA SEQUENCE EIVGTVVTK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 2 G C 0.000 174.995 174.900 0.159 0.000 0.946 2 G CA 0.000 45.158 45.100 0.097 0.000 0.502 3 K N 0.893 121.461 120.400 0.280 0.000 2.326 3 K HA 0.218 4.538 4.320 -0.001 0.000 0.275 3 K C 0.091 176.738 176.600 0.079 0.000 1.018 3 K CA -0.062 56.298 56.287 0.121 0.000 0.962 3 K CB 1.166 33.670 32.500 0.006 0.000 0.953 3 K HN 0.301 nan 8.250 nan 0.000 0.475 4 K N 3.274 123.703 120.400 0.048 0.000 2.284 4 K HA 0.186 4.506 4.320 -0.001 0.000 0.287 4 K C -0.386 176.215 176.600 0.000 0.000 1.081 4 K CA 0.140 56.447 56.287 0.033 0.000 0.910 4 K CB 0.575 33.098 32.500 0.038 0.000 1.088 4 K HN 0.344 nan 8.250 nan 0.000 0.478 5 M N 3.270 122.855 119.600 -0.025 0.000 2.181 5 M HA 0.239 4.718 4.480 -0.001 0.000 0.323 5 M C -0.717 175.540 176.300 -0.073 0.000 1.004 5 M CA -0.983 54.276 55.300 -0.069 0.000 0.941 5 M CB 1.937 34.475 32.600 -0.105 0.000 1.579 5 M HN 0.120 nan 8.290 nan 0.000 0.427 6 V N 4.725 124.567 119.914 -0.120 0.000 2.406 6 V HA 0.364 4.484 4.120 -0.001 0.000 0.272 6 V C -0.216 175.801 176.094 -0.129 0.000 1.043 6 V CA -0.568 61.655 62.300 -0.128 0.000 0.915 6 V CB 1.421 33.128 31.823 -0.193 0.000 0.988 6 V HN 0.599 nan 8.190 nan 0.000 0.466 7 V N 4.505 124.369 119.914 -0.083 0.000 2.409 7 V HA 0.700 4.819 4.120 -0.001 0.000 0.291 7 V C 0.319 176.380 176.094 -0.056 0.000 1.020 7 V CA -0.638 61.620 62.300 -0.070 0.000 0.848 7 V CB 1.728 33.530 31.823 -0.034 0.000 0.990 7 V HN 0.921 nan 8.190 nan 0.000 0.430 8 A N 6.517 129.294 122.820 -0.071 0.000 2.280 8 A HA 0.750 5.069 4.320 -0.001 0.000 0.320 8 A C -0.373 177.197 177.584 -0.023 0.000 1.366 8 A CA -0.416 51.587 52.037 -0.055 0.000 0.938 8 A CB 0.099 19.042 19.000 -0.094 0.000 1.157 8 A HN 0.832 nan 8.150 nan 0.000 0.536 9 L N 2.289 123.529 121.223 0.028 0.000 2.417 9 L HA 0.447 4.787 4.340 -0.001 0.000 0.268 9 L C 1.163 178.065 176.870 0.053 0.000 1.158 9 L CA -0.318 54.551 54.840 0.048 0.000 0.819 9 L CB 0.919 43.031 42.059 0.087 0.000 1.112 9 L HN 0.731 nan 8.230 nan 0.000 0.458 10 G N 0.672 109.492 108.800 0.034 0.000 2.356 10 G HA2 0.377 4.337 3.960 -0.001 0.000 0.298 10 G HA3 0.377 4.337 3.960 -0.001 0.000 0.298 10 G C 0.859 175.792 174.900 0.054 0.000 1.145 10 G CA -0.061 45.058 45.100 0.032 0.000 0.850 10 G HN 0.855 nan 8.290 nan 0.000 0.487 11 G N 1.937 110.775 108.800 0.064 0.000 2.422 11 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 11 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 11 G C 1.532 176.467 174.900 0.059 0.000 1.140 11 G CA 0.952 46.097 45.100 0.074 0.000 0.775 11 G HN 0.681 nan 8.290 nan 0.000 0.545 12 N N 1.395 120.123 118.700 0.048 0.000 2.459 12 N HA 0.121 4.860 4.740 -0.001 0.000 0.181 12 N C 1.978 177.515 175.510 0.045 0.000 1.046 12 N CA 1.059 54.141 53.050 0.054 0.000 0.904 12 N CB -0.286 38.237 38.487 0.059 0.000 0.964 12 N HN 0.276 nan 8.380 nan 0.000 0.444 13 A N 0.845 123.686 122.820 0.035 0.000 2.030 13 A HA 0.257 4.577 4.320 -0.001 0.000 0.215 13 A C 2.261 179.860 177.584 0.025 0.000 1.164 13 A CA 0.017 52.070 52.037 0.026 0.000 0.697 13 A CB -0.235 18.777 19.000 0.021 0.000 0.827 13 A HN 0.200 nan 8.150 nan 0.000 0.457 14 I N -0.883 119.708 120.570 0.034 0.000 2.277 14 I HA -0.003 4.167 4.170 -0.001 0.000 0.243 14 I C 0.907 177.031 176.117 0.011 0.000 1.094 14 I CA 0.875 62.193 61.300 0.029 0.000 1.393 14 I CB 0.094 38.131 38.000 0.062 0.000 1.078 14 I HN 0.203 nan 8.210 nan 0.000 0.417 15 L N 1.260 122.502 121.223 0.032 0.000 2.321 15 L HA 0.206 4.546 4.340 -0.001 0.000 0.272 15 L C 1.068 177.956 176.870 0.031 0.000 1.050 15 L CA -0.242 54.610 54.840 0.019 0.000 0.893 15 L CB 0.700 42.787 42.059 0.047 0.000 1.272 15 L HN 0.154 nan 8.230 nan 0.000 0.435 16 S N 2.569 118.277 115.700 0.013 0.000 2.432 16 S HA 0.013 4.483 4.470 -0.001 0.000 0.203 16 S C 1.256 175.873 174.600 0.028 0.000 0.987 16 S CA 0.443 58.659 58.200 0.026 0.000 0.908 16 S CB -0.164 63.042 63.200 0.011 0.000 0.883 16 S HN 0.751 nan 8.310 nan 0.000 0.577 17 N N 1.120 119.823 118.700 0.005 0.000 2.407 17 N HA 0.088 4.827 4.740 -0.001 0.000 0.182 17 N C -0.630 174.878 175.510 -0.004 0.000 1.079 17 N CA 0.293 53.346 53.050 0.005 0.000 0.882 17 N CB -0.152 38.333 38.487 -0.003 0.000 1.106 17 N HN 0.403 nan 8.380 nan 0.000 0.461 18 D N 0.308 120.688 120.400 -0.033 0.000 2.391 18 D HA 0.467 5.107 4.640 -0.001 0.000 0.245 18 D C -0.168 176.077 176.300 -0.091 0.000 1.069 18 D CA -0.579 53.382 54.000 -0.065 0.000 0.831 18 D CB 2.144 42.880 40.800 -0.106 0.000 1.204 18 D HN 0.173 nan 8.370 nan 0.000 0.503 19 A N 2.882 125.664 122.820 -0.064 0.000 2.251 19 A HA 0.105 4.424 4.320 -0.001 0.000 0.209 19 A C 1.029 178.552 177.584 -0.101 0.000 1.187 19 A CA 0.096 52.104 52.037 -0.049 0.000 0.823 19 A CB -0.317 18.686 19.000 0.006 0.000 0.846 19 A HN 0.533 nan 8.150 nan 0.000 0.486 20 S N -0.952 114.625 115.700 -0.205 0.000 2.584 20 S HA 0.462 4.932 4.470 -0.001 0.000 0.270 20 S C 1.276 175.631 174.600 -0.407 0.000 1.346 20 S CA -0.070 57.959 58.200 -0.286 0.000 1.018 20 S CB 1.262 64.172 63.200 -0.483 0.000 0.899 20 S HN 0.821 nan 8.310 nan 0.000 0.542 21 A N 1.759 124.387 122.820 -0.321 0.000 1.902 21 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 21 A C 2.168 179.337 177.584 -0.692 0.000 1.181 21 A CA 1.603 53.310 52.037 -0.550 0.000 0.623 21 A CB -1.502 17.400 19.000 -0.164 0.000 0.818 21 A HN 1.096 nan 8.150 nan 0.000 0.443 22 H N -1.269 117.593 119.070 -0.348 0.000 2.389 22 H HA 0.067 4.622 4.556 -0.000 0.000 0.299 22 H C 2.110 177.263 175.328 -0.292 0.000 1.081 22 H CA 1.410 57.278 56.048 -0.301 0.000 1.345 22 H CB -0.651 29.009 29.762 -0.171 0.000 1.393 22 H HN 0.382 nan 8.280 nan 0.000 0.520 23 A N 1.480 123.876 122.820 -0.707 0.000 1.902 23 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 23 A C 2.478 179.869 177.584 -0.321 0.000 1.181 23 A CA 1.541 53.341 52.037 -0.395 0.000 0.623 23 A CB -0.523 18.229 19.000 -0.414 0.000 0.818 23 A HN 0.561 nan 8.150 nan 0.000 0.443 24 Q N -0.798 118.728 119.800 -0.456 0.000 2.123 24 Q HA -0.184 4.156 4.340 -0.001 0.000 0.199 24 Q C 2.281 178.032 176.000 -0.415 0.000 0.966 24 Q CA 1.469 57.025 55.803 -0.412 0.000 0.845 24 Q CB -0.179 28.230 28.738 -0.547 0.000 0.907 24 Q HN 0.772 nan 8.270 nan 0.000 0.439 25 Q N 0.545 119.976 119.800 -0.615 0.000 2.084 25 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 25 Q C 2.032 177.898 176.000 -0.224 0.000 0.978 25 Q CA 1.263 56.800 55.803 -0.444 0.000 0.844 25 Q CB 0.019 28.449 28.738 -0.513 0.000 0.898 25 Q HN 0.423 nan 8.270 nan 0.000 0.426 26 Q N -0.074 119.612 119.800 -0.190 0.000 2.119 26 Q HA -0.102 4.238 4.340 -0.001 0.000 0.201 26 Q C 2.069 178.013 176.000 -0.094 0.000 0.972 26 Q CA 1.174 56.910 55.803 -0.111 0.000 0.847 26 Q CB -0.132 28.565 28.738 -0.068 0.000 0.903 26 Q HN 0.363 nan 8.270 nan 0.000 0.433 27 A N 0.799 123.557 122.820 -0.103 0.000 1.930 27 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 27 A C 2.015 179.572 177.584 -0.044 0.000 1.175 27 A CA 0.959 52.958 52.037 -0.062 0.000 0.627 27 A CB -0.538 18.427 19.000 -0.057 0.000 0.815 27 A HN 0.287 nan 8.150 nan 0.000 0.443 28 L N -0.614 120.577 121.223 -0.053 0.000 2.201 28 L HA -0.122 4.217 4.340 -0.001 0.000 0.212 28 L C 2.445 179.293 176.870 -0.036 0.000 1.105 28 L CA 0.571 55.398 54.840 -0.023 0.000 0.775 28 L CB -0.376 41.682 42.059 -0.002 0.000 0.913 28 L HN 0.241 nan 8.230 nan 0.000 0.440 29 V N -0.310 119.567 119.914 -0.063 0.000 2.295 29 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 29 V C 2.477 178.511 176.094 -0.100 0.000 1.049 29 V CA 1.950 64.206 62.300 -0.072 0.000 1.024 29 V CB -0.375 31.401 31.823 -0.078 0.000 0.648 29 V HN 0.459 nan 8.190 nan 0.000 0.447 30 Q N 0.162 119.896 119.800 -0.111 0.000 2.084 30 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 30 Q C 2.152 178.015 176.000 -0.229 0.000 0.978 30 Q CA 2.614 58.303 55.803 -0.190 0.000 0.844 30 Q CB -0.819 27.846 28.738 -0.122 0.000 0.898 30 Q HN 0.595 nan 8.270 nan 0.000 0.426 31 T N -0.148 114.378 114.554 -0.047 0.000 2.720 31 T HA -0.119 4.231 4.350 -0.001 0.000 0.268 31 T C 1.876 176.603 174.700 0.045 0.000 1.037 31 T CA 1.509 63.657 62.100 0.080 0.000 1.144 31 T CB -0.383 68.531 68.868 0.078 0.000 0.864 31 T HN 0.301 nan 8.240 nan 0.000 0.444 32 S N 1.143 116.834 115.700 -0.014 0.000 2.423 32 S HA 0.028 4.498 4.470 -0.001 0.000 0.231 32 S C 2.499 177.081 174.600 -0.029 0.000 1.014 32 S CA 0.743 58.941 58.200 -0.003 0.000 0.965 32 S CB -0.405 62.788 63.200 -0.012 0.000 0.785 32 S HN 0.585 nan 8.310 nan 0.000 0.495 33 A N 0.645 123.383 122.820 -0.137 0.000 1.933 33 A HA -0.090 4.230 4.320 -0.001 0.000 0.218 33 A C 1.831 179.359 177.584 -0.093 0.000 1.175 33 A CA 1.324 53.255 52.037 -0.178 0.000 0.628 33 A CB -0.777 18.014 19.000 -0.347 0.000 0.814 33 A HN 0.519 nan 8.150 nan 0.000 0.444 34 Y N 0.033 120.345 120.300 0.021 0.000 2.220 34 Y HA -0.028 4.521 4.550 -0.000 0.000 0.291 34 Y C 2.195 178.144 175.900 0.083 0.000 1.129 34 Y CA 0.855 58.976 58.100 0.034 0.000 1.161 34 Y CB -0.718 37.743 38.460 0.002 0.000 0.997 34 Y HN 0.165 nan 8.280 nan 0.000 0.522 35 L N -1.217 120.129 121.223 0.206 0.000 2.046 35 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 35 L C 2.238 179.180 176.870 0.120 0.000 1.077 35 L CA 0.850 55.774 54.840 0.139 0.000 0.747 35 L CB -0.857 41.258 42.059 0.093 0.000 0.896 35 L HN 0.046 nan 8.230 nan 0.000 0.432 36 V N -0.577 119.398 119.914 0.101 0.000 2.594 36 V HA -0.308 3.811 4.120 -0.001 0.000 0.253 36 V C 2.430 178.584 176.094 0.100 0.000 1.069 36 V CA 1.919 64.265 62.300 0.076 0.000 1.082 36 V CB -0.815 31.037 31.823 0.048 0.000 0.680 36 V HN 0.511 nan 8.190 nan 0.000 0.469 37 H N 0.059 119.164 119.070 0.059 0.000 2.387 37 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 37 H C 2.022 177.394 175.328 0.072 0.000 1.090 37 H CA 1.783 57.870 56.048 0.065 0.000 1.332 37 H CB -0.144 29.677 29.762 0.098 0.000 1.386 37 H HN 0.347 nan 8.280 nan 0.000 0.516 38 L N -0.325 120.943 121.223 0.075 0.000 2.046 38 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 38 L C 2.408 179.299 176.870 0.034 0.000 1.077 38 L CA 1.239 56.126 54.840 0.079 0.000 0.747 38 L CB -0.359 41.781 42.059 0.134 0.000 0.896 38 L HN 0.343 nan 8.230 nan 0.000 0.432 39 I N -0.085 120.499 120.570 0.023 0.000 2.286 39 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 39 I C 2.385 178.463 176.117 -0.065 0.000 1.115 39 I CA 1.367 62.666 61.300 -0.002 0.000 1.392 39 I CB -0.283 37.726 38.000 0.014 0.000 1.065 39 I HN 0.225 nan 8.210 nan 0.000 0.418 40 K N 0.412 120.756 120.400 -0.093 0.000 2.209 40 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 40 K C 1.807 178.298 176.600 -0.181 0.000 1.048 40 K CA 0.835 57.050 56.287 -0.120 0.000 0.940 40 K CB -0.087 32.342 32.500 -0.118 0.000 0.729 40 K HN 0.338 nan 8.250 nan 0.000 0.451 41 Q N -0.434 119.212 119.800 -0.257 0.000 2.482 41 Q HA 0.028 4.367 4.340 -0.001 0.000 0.209 41 Q C 1.184 176.914 176.000 -0.450 0.000 0.961 41 Q CA 0.999 56.598 55.803 -0.340 0.000 0.945 41 Q CB 0.672 29.194 28.738 -0.359 0.000 1.012 41 Q HN 0.564 nan 8.270 nan 0.000 0.515 42 G N 0.749 109.359 108.800 -0.316 0.000 2.175 42 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 42 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 42 G C 0.029 174.799 174.900 -0.217 0.000 0.982 42 G CA -0.139 44.815 45.100 -0.244 0.000 0.641 42 G HN 0.386 nan 8.290 nan 0.000 0.527 43 H N 0.301 119.354 119.070 -0.028 0.000 2.607 43 H HA 0.454 5.010 4.556 -0.001 0.000 0.367 43 H C 0.842 176.164 175.328 -0.010 0.000 1.181 43 H CA -0.096 55.943 56.048 -0.016 0.000 1.402 43 H CB 0.544 30.296 29.762 -0.017 0.000 1.474 43 H HN 0.255 nan 8.280 nan 0.000 0.596 44 R N 1.770 122.352 120.500 0.137 0.000 2.215 44 R HA 0.187 4.527 4.340 -0.001 0.000 0.337 44 R C -0.404 175.930 176.300 0.056 0.000 1.010 44 R CA -0.924 55.218 56.100 0.070 0.000 0.871 44 R CB 0.809 31.139 30.300 0.050 0.000 1.134 44 R HN 0.186 nan 8.270 nan 0.000 0.477 45 L N 5.148 126.400 121.223 0.048 0.000 2.331 45 L HA 0.360 4.699 4.340 -0.001 0.000 0.278 45 L C -0.655 176.226 176.870 0.018 0.000 1.106 45 L CA 0.185 55.045 54.840 0.033 0.000 0.824 45 L CB 0.677 42.760 42.059 0.040 0.000 1.142 45 L HN 0.537 nan 8.230 nan 0.000 0.443 46 I N 6.102 126.673 120.570 0.003 0.000 2.439 46 I HA 0.362 4.532 4.170 -0.001 0.000 0.283 46 I C -0.820 175.290 176.117 -0.011 0.000 1.023 46 I CA -0.675 60.621 61.300 -0.006 0.000 1.100 46 I CB 1.675 39.664 38.000 -0.019 0.000 1.238 46 I HN 0.247 nan 8.210 nan 0.000 0.445 47 V N 4.257 124.174 119.914 0.006 0.000 2.630 47 V HA 0.653 4.772 4.120 -0.001 0.000 0.305 47 V C 0.020 176.121 176.094 0.011 0.000 1.046 47 V CA -0.415 61.894 62.300 0.016 0.000 0.934 47 V CB 1.814 33.666 31.823 0.048 0.000 1.003 47 V HN 0.772 nan 8.190 nan 0.000 0.451 48 S N 1.232 116.935 115.700 0.005 0.000 2.651 48 S HA 0.877 5.346 4.470 -0.001 0.000 0.279 48 S C -1.393 173.218 174.600 0.017 0.000 1.148 48 S CA -0.518 57.651 58.200 -0.051 0.000 0.837 48 S CB 1.769 64.911 63.200 -0.097 0.000 1.138 48 S HN 1.252 nan 8.310 nan 0.000 0.478 49 H N -1.430 117.630 119.070 -0.016 0.000 3.042 49 H HA 0.697 5.252 4.556 -0.000 0.000 0.346 49 H C -0.028 175.293 175.328 -0.011 0.000 1.294 49 H CA -0.533 55.509 56.048 -0.009 0.000 1.141 49 H CB 0.465 30.230 29.762 0.006 0.000 1.872 49 H HN 0.793 nan 8.280 nan 0.000 0.541 50 G N -0.989 107.909 108.800 0.163 0.000 2.532 50 G HA2 0.389 4.348 3.960 -0.001 0.000 0.291 50 G HA3 0.389 4.348 3.960 -0.001 0.000 0.291 50 G C -0.145 174.874 174.900 0.199 0.000 1.349 50 G CA -0.582 44.579 45.100 0.102 0.000 1.038 50 G HN 1.172 nan 8.290 nan 0.000 0.518 51 N N -2.502 116.260 118.700 0.103 0.000 2.093 51 N HA 0.077 4.817 4.740 -0.001 0.000 0.226 51 N C 1.426 176.961 175.510 0.043 0.000 1.388 51 N CA 0.440 53.547 53.050 0.094 0.000 0.752 51 N CB 0.017 38.562 38.487 0.095 0.000 1.240 51 N HN 0.616 nan 8.380 nan 0.000 0.529 52 G N 2.534 111.348 108.800 0.023 0.000 2.586 52 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.218 52 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.218 52 G C -0.711 174.179 174.900 -0.017 0.000 1.216 52 G CA 1.568 46.661 45.100 -0.012 0.000 0.786 52 G HN 0.291 nan 8.290 nan 0.000 0.583 53 P HA -0.070 nan 4.420 nan 0.000 0.215 53 P C 1.873 179.192 177.300 0.030 0.000 1.157 53 P CA 1.525 64.631 63.100 0.010 0.000 0.868 53 P CB -0.051 31.674 31.700 0.041 0.000 0.788 54 Q N -0.742 119.090 119.800 0.055 0.000 2.050 54 Q HA -0.102 4.238 4.340 -0.001 0.000 0.202 54 Q C 2.239 178.263 176.000 0.040 0.000 0.980 54 Q CA 1.166 57.011 55.803 0.070 0.000 0.840 54 Q CB -1.637 27.153 28.738 0.087 0.000 0.898 54 Q HN 0.072 nan 8.270 nan 0.000 0.424 55 V N 0.231 120.158 119.914 0.022 0.000 2.515 55 V HA -0.111 4.009 4.120 -0.001 0.000 0.250 55 V C 1.823 177.918 176.094 0.002 0.000 1.058 55 V CA 2.019 64.325 62.300 0.009 0.000 1.064 55 V CB -0.687 31.137 31.823 0.002 0.000 0.675 55 V HN 0.512 nan 8.190 nan 0.000 0.461 56 G N -0.313 108.482 108.800 -0.008 0.000 2.402 56 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 56 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 56 G C 1.402 176.309 174.900 0.011 0.000 1.162 56 G CA 0.814 45.903 45.100 -0.019 0.000 0.777 56 G HN 0.541 nan 8.290 nan 0.000 0.539 57 N N 0.217 118.932 118.700 0.025 0.000 2.120 57 N HA -0.072 4.668 4.740 -0.001 0.000 0.188 57 N C 2.010 177.546 175.510 0.043 0.000 1.024 57 N CA 0.737 53.812 53.050 0.042 0.000 0.852 57 N CB -0.438 38.082 38.487 0.056 0.000 1.003 57 N HN 0.275 nan 8.380 nan 0.000 0.424 58 L N 0.544 121.789 121.223 0.038 0.000 2.046 58 L HA -0.005 4.334 4.340 -0.001 0.000 0.208 58 L C 1.931 178.818 176.870 0.028 0.000 1.077 58 L CA 1.196 56.056 54.840 0.033 0.000 0.747 58 L CB -0.815 41.258 42.059 0.024 0.000 0.896 58 L HN 0.080 nan 8.230 nan 0.000 0.432 59 L N -0.798 120.438 121.223 0.023 0.000 2.079 59 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 59 L C 2.306 179.196 176.870 0.033 0.000 1.081 59 L CA 1.761 56.614 54.840 0.023 0.000 0.752 59 L CB -0.588 41.480 42.059 0.014 0.000 0.896 59 L HN 0.300 nan 8.230 nan 0.000 0.433 60 L N -1.354 119.894 121.223 0.041 0.000 2.141 60 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 60 L C 2.532 179.427 176.870 0.042 0.000 1.094 60 L CA 1.129 55.999 54.840 0.050 0.000 0.763 60 L CB -0.442 41.652 42.059 0.058 0.000 0.908 60 L HN 0.408 nan 8.230 nan 0.000 0.437 61 Q N -0.824 118.999 119.800 0.038 0.000 2.123 61 Q HA -0.183 4.157 4.340 -0.001 0.000 0.199 61 Q C 2.261 178.279 176.000 0.029 0.000 0.966 61 Q CA 0.886 56.710 55.803 0.035 0.000 0.845 61 Q CB -0.013 28.747 28.738 0.037 0.000 0.907 61 Q HN 0.461 nan 8.270 nan 0.000 0.439 62 Q N 0.789 120.606 119.800 0.027 0.000 2.084 62 Q HA -0.225 4.115 4.340 -0.001 0.000 0.202 62 Q C 1.959 177.973 176.000 0.024 0.000 0.978 62 Q CA 1.525 57.341 55.803 0.023 0.000 0.844 62 Q CB -0.306 28.444 28.738 0.021 0.000 0.898 62 Q HN 0.502 nan 8.270 nan 0.000 0.426 63 Q N 0.066 119.883 119.800 0.029 0.000 2.079 63 Q HA -0.095 4.245 4.340 -0.001 0.000 0.200 63 Q C 1.939 177.955 176.000 0.026 0.000 0.974 63 Q CA 1.384 57.205 55.803 0.030 0.000 0.840 63 Q CB -0.089 28.672 28.738 0.039 0.000 0.898 63 Q HN 0.319 nan 8.270 nan 0.000 0.430 64 A N 0.469 123.306 122.820 0.027 0.000 1.978 64 A HA -0.073 4.247 4.320 -0.001 0.000 0.220 64 A C 1.984 179.580 177.584 0.020 0.000 1.170 64 A CA 1.759 53.811 52.037 0.024 0.000 0.636 64 A CB -0.527 18.489 19.000 0.027 0.000 0.810 64 A HN 0.534 nan 8.150 nan 0.000 0.448 65 A N -1.012 121.820 122.820 0.020 0.000 2.431 65 A HA 0.342 4.662 4.320 -0.001 0.000 0.239 65 A C 0.338 177.930 177.584 0.014 0.000 1.230 65 A CA 0.257 52.304 52.037 0.017 0.000 0.928 65 A CB -0.256 18.754 19.000 0.017 0.000 1.006 65 A HN 0.372 nan 8.150 nan 0.000 0.520 66 D N 1.788 122.197 120.400 0.015 0.000 2.586 66 D HA 0.298 4.937 4.640 -0.001 0.000 0.234 66 D C 0.420 176.726 176.300 0.011 0.000 1.132 66 D CA 1.737 55.746 54.000 0.014 0.000 0.860 66 D CB 0.272 41.081 40.800 0.015 0.000 1.159 66 D HN 0.474 nan 8.370 nan 0.000 0.490 67 S N 1.501 117.207 115.700 0.009 0.000 2.636 67 S HA 0.175 4.645 4.470 -0.001 0.000 0.266 67 S C 0.643 175.247 174.600 0.006 0.000 1.147 67 S CA -0.823 57.382 58.200 0.008 0.000 0.815 67 S CB 1.032 64.236 63.200 0.007 0.000 1.119 67 S HN 0.455 nan 8.310 nan 0.000 0.470 68 E N 0.955 121.158 120.200 0.005 0.000 2.150 68 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 68 E C 1.680 178.282 176.600 0.004 0.000 0.985 68 E CA 1.508 57.910 56.400 0.004 0.000 0.814 68 E CB -0.172 29.530 29.700 0.003 0.000 0.752 68 E HN 0.660 nan 8.360 nan 0.000 0.466 69 K N -0.735 119.668 120.400 0.004 0.000 2.243 69 K HA -0.015 4.305 4.320 -0.001 0.000 0.201 69 K C 0.797 177.400 176.600 0.005 0.000 1.051 69 K CA 0.707 56.996 56.287 0.004 0.000 0.970 69 K CB 0.227 32.729 32.500 0.004 0.000 0.755 69 K HN -0.126 nan 8.250 nan 0.000 0.465 70 N N 1.548 120.251 118.700 0.006 0.000 2.726 70 N HA 0.247 4.986 4.740 -0.001 0.000 0.253 70 N C -2.971 172.544 175.510 0.008 0.000 1.530 70 N CA -2.019 51.035 53.050 0.007 0.000 0.772 70 N CB 1.328 39.821 38.487 0.009 0.000 1.220 70 N HN 0.030 nan 8.380 nan 0.000 0.508 71 P HA 0.192 nan 4.420 nan 0.000 0.275 71 P C -0.350 176.955 177.300 0.009 0.000 1.227 71 P CA -0.348 62.757 63.100 0.007 0.000 0.781 71 P CB 0.998 32.701 31.700 0.005 0.000 0.906 72 A N 5.066 127.892 122.820 0.011 0.000 2.511 72 A HA 0.276 4.596 4.320 -0.001 0.000 0.242 72 A C 0.800 178.390 177.584 0.010 0.000 1.069 72 A CA -0.039 52.005 52.037 0.012 0.000 0.763 72 A CB -0.418 18.592 19.000 0.016 0.000 1.001 72 A HN 0.467 nan 8.150 nan 0.000 0.498 73 M N 2.454 122.059 119.600 0.009 0.000 2.235 73 M HA 0.259 4.739 4.480 -0.001 0.000 0.351 73 M C -2.140 174.164 176.300 0.007 0.000 1.178 73 M CA -2.086 53.218 55.300 0.006 0.000 1.143 73 M CB 0.111 32.714 32.600 0.004 0.000 1.530 73 M HN 0.351 nan 8.290 nan 0.000 0.461 74 P HA 0.013 nan 4.420 nan 0.000 0.270 74 P C 0.910 178.215 177.300 0.009 0.000 1.223 74 P CA -0.420 62.684 63.100 0.008 0.000 0.785 74 P CB 0.471 32.174 31.700 0.005 0.000 0.923 75 L N 2.455 123.687 121.223 0.013 0.000 2.081 75 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 75 L C 1.681 178.559 176.870 0.012 0.000 1.080 75 L CA 2.080 56.928 54.840 0.013 0.000 0.754 75 L CB -1.235 40.835 42.059 0.017 0.000 0.893 75 L HN 0.445 nan 8.230 nan 0.000 0.433 76 D N -2.891 117.518 120.400 0.015 0.000 2.144 76 D HA -0.188 4.451 4.640 -0.001 0.000 0.200 76 D C 1.756 178.059 176.300 0.003 0.000 0.978 76 D CA 1.685 55.692 54.000 0.012 0.000 0.833 76 D CB -0.718 40.090 40.800 0.013 0.000 0.961 76 D HN 0.316 nan 8.370 nan 0.000 0.470 77 T N 0.027 114.582 114.554 0.001 0.000 2.904 77 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 77 T C 2.133 176.831 174.700 -0.004 0.000 1.059 77 T CA 0.900 62.999 62.100 -0.003 0.000 1.137 77 T CB -0.401 68.465 68.868 -0.003 0.000 0.879 77 T HN 0.294 nan 8.240 nan 0.000 0.467 78 C N 0.839 120.139 119.300 -0.000 0.000 2.429 78 C HA 0.005 4.464 4.460 -0.001 0.000 0.277 78 C C 2.798 177.786 174.990 -0.004 0.000 1.262 78 C CA 0.153 59.171 59.018 -0.001 0.000 1.733 78 C CB -1.080 26.662 27.740 0.003 0.000 2.010 78 C HN 0.345 nan 8.230 nan 0.000 0.483 79 V N 1.344 121.257 119.914 -0.001 0.000 2.343 79 V HA -0.221 3.899 4.120 -0.001 0.000 0.247 79 V C 2.707 178.798 176.094 -0.004 0.000 1.051 79 V CA 2.214 64.514 62.300 -0.001 0.000 1.036 79 V CB -1.206 30.616 31.823 -0.000 0.000 0.654 79 V HN 0.599 nan 8.190 nan 0.000 0.451 80 A N -0.668 122.148 122.820 -0.007 0.000 1.908 80 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 80 A C 2.233 179.806 177.584 -0.018 0.000 1.181 80 A CA 2.291 54.322 52.037 -0.010 0.000 0.627 80 A CB -0.500 18.494 19.000 -0.010 0.000 0.818 80 A HN 0.508 nan 8.150 nan 0.000 0.445 81 M N -0.121 119.466 119.600 -0.022 0.000 2.159 81 M HA -0.132 4.348 4.480 -0.001 0.000 0.263 81 M C 2.318 178.580 176.300 -0.063 0.000 1.063 81 M CA 1.917 57.194 55.300 -0.038 0.000 1.110 81 M CB -0.586 31.997 32.600 -0.028 0.000 1.374 81 M HN 0.712 nan 8.290 nan 0.000 0.411 82 T N -2.132 112.394 114.554 -0.046 0.000 2.951 82 T HA -0.098 4.251 4.350 -0.001 0.000 0.268 82 T C 1.619 176.296 174.700 -0.038 0.000 1.073 82 T CA 0.822 62.883 62.100 -0.065 0.000 1.134 82 T CB -0.317 68.546 68.868 -0.008 0.000 0.884 82 T HN 0.459 nan 8.240 nan 0.000 0.479 83 Q N 0.786 120.591 119.800 0.009 0.000 2.167 83 Q HA 0.049 4.389 4.340 -0.001 0.000 0.202 83 Q C 2.619 178.616 176.000 -0.006 0.000 0.970 83 Q CA 1.293 57.131 55.803 0.059 0.000 0.855 83 Q CB -0.448 28.306 28.738 0.026 0.000 0.911 83 Q HN 0.735 nan 8.270 nan 0.000 0.438 84 G N 1.032 109.794 108.800 -0.064 0.000 2.424 84 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.214 84 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.214 84 G C 1.641 176.427 174.900 -0.190 0.000 1.202 84 G CA 1.019 46.062 45.100 -0.095 0.000 0.793 84 G HN 0.461 nan 8.290 nan 0.000 0.534 85 S N 1.106 116.612 115.700 -0.324 0.000 2.343 85 S HA -0.090 4.380 4.470 -0.001 0.000 0.219 85 S C 2.368 176.252 174.600 -1.193 0.000 1.033 85 S CA 1.409 59.182 58.200 -0.712 0.000 1.014 85 S CB -0.601 62.146 63.200 -0.755 0.000 0.915 85 S HN 0.298 nan 8.310 nan 0.000 0.435 86 I N 2.466 122.509 120.570 -0.879 0.000 2.286 86 I HA -0.042 4.128 4.170 -0.001 0.000 0.248 86 I C 2.901 178.781 176.117 -0.395 0.000 1.115 86 I CA 1.078 61.982 61.300 -0.661 0.000 1.392 86 I CB -1.096 36.563 38.000 -0.569 0.000 1.065 86 I HN 0.500 nan 8.210 nan 0.000 0.418 87 G N 0.381 109.047 108.800 -0.223 0.000 2.418 87 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.217 87 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.217 87 G C 1.606 176.517 174.900 0.017 0.000 1.158 87 G CA 0.689 45.771 45.100 -0.030 0.000 0.771 87 G HN 0.354 nan 8.290 nan 0.000 0.545 88 Y N 0.815 121.008 120.300 -0.179 0.000 2.114 88 Y HA -0.125 4.425 4.550 -0.001 0.000 0.284 88 Y C 2.501 178.438 175.900 0.061 0.000 1.143 88 Y CA 1.148 59.197 58.100 -0.086 0.000 1.135 88 Y CB -0.688 37.684 38.460 -0.148 0.000 0.980 88 Y HN 0.277 nan 8.280 nan 0.000 0.499 89 W N 0.196 121.326 121.300 -0.283 0.000 2.335 89 W HA -0.222 4.438 4.660 -0.000 0.000 0.311 89 W C 2.448 178.835 176.519 -0.220 0.000 1.213 89 W CA 1.438 58.555 57.345 -0.380 0.000 1.274 89 W CB -1.635 27.673 29.460 -0.254 0.000 1.148 89 W HN 0.265 nan 8.180 nan 0.000 0.498 90 L N 1.515 122.787 121.223 0.081 0.000 2.056 90 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 90 L C 2.669 179.561 176.870 0.036 0.000 1.078 90 L CA 2.804 57.667 54.840 0.038 0.000 0.749 90 L CB -1.261 40.803 42.059 0.008 0.000 0.901 90 L HN -0.014 nan 8.230 nan 0.000 0.433 91 S N -1.054 114.677 115.700 0.051 0.000 2.383 91 S HA -0.209 4.261 4.470 -0.001 0.000 0.227 91 S C 2.015 176.647 174.600 0.055 0.000 1.026 91 S CA 1.202 59.439 58.200 0.061 0.000 0.981 91 S CB -1.050 62.201 63.200 0.086 0.000 0.818 91 S HN 0.660 nan 8.310 nan 0.000 0.472 92 N N 2.326 121.053 118.700 0.045 0.000 2.142 92 N HA -0.027 4.713 4.740 -0.001 0.000 0.186 92 N C 1.914 177.422 175.510 -0.002 0.000 1.023 92 N CA 1.448 54.513 53.050 0.024 0.000 0.852 92 N CB -0.539 37.917 38.487 -0.052 0.000 0.998 92 N HN 0.544 nan 8.380 nan 0.000 0.424 93 A N 1.421 124.232 122.820 -0.015 0.000 1.898 93 A HA -0.033 4.287 4.320 -0.001 0.000 0.216 93 A C 2.499 180.078 177.584 -0.007 0.000 1.181 93 A CA 0.726 52.750 52.037 -0.021 0.000 0.620 93 A CB -0.658 18.327 19.000 -0.025 0.000 0.819 93 A HN 0.317 nan 8.150 nan 0.000 0.442 94 L N -0.517 120.711 121.223 0.009 0.000 2.017 94 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 94 L C 2.539 179.417 176.870 0.014 0.000 1.073 94 L CA 1.703 56.552 54.840 0.015 0.000 0.745 94 L CB -0.569 41.506 42.059 0.027 0.000 0.894 94 L HN 0.558 nan 8.230 nan 0.000 0.432 95 N N -0.129 118.582 118.700 0.019 0.000 2.069 95 N HA -0.292 4.448 4.740 -0.001 0.000 0.191 95 N C 1.888 177.404 175.510 0.010 0.000 1.031 95 N CA 1.682 54.744 53.050 0.020 0.000 0.852 95 N CB -0.080 38.425 38.487 0.030 0.000 1.018 95 N HN 0.264 nan 8.380 nan 0.000 0.423 96 Q N -0.200 119.602 119.800 0.004 0.000 2.030 96 Q HA -0.177 4.162 4.340 -0.001 0.000 0.204 96 Q C 1.357 177.350 176.000 -0.011 0.000 0.986 96 Q CA 1.473 57.272 55.803 -0.006 0.000 0.843 96 Q CB -0.052 28.676 28.738 -0.016 0.000 0.904 96 Q HN 0.395 nan 8.270 nan 0.000 0.420 97 E N 0.187 120.379 120.200 -0.014 0.000 2.274 97 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 97 E C 2.018 178.615 176.600 -0.005 0.000 0.996 97 E CA 0.542 56.931 56.400 -0.018 0.000 0.840 97 E CB 0.021 29.705 29.700 -0.027 0.000 0.772 97 E HN 0.444 nan 8.360 nan 0.000 0.491 98 L N 0.834 122.058 121.223 0.002 0.000 2.095 98 L HA -0.112 4.228 4.340 -0.001 0.000 0.204 98 L C 1.974 178.846 176.870 0.004 0.000 1.080 98 L CA 0.656 55.500 54.840 0.007 0.000 0.759 98 L CB -0.248 41.818 42.059 0.011 0.000 0.914 98 L HN 0.028 nan 8.230 nan 0.000 0.439 99 N N 0.258 118.960 118.700 0.003 0.000 2.166 99 N HA -0.209 4.530 4.740 -0.001 0.000 0.186 99 N C 1.717 177.226 175.510 -0.001 0.000 1.019 99 N CA 1.118 54.169 53.050 0.002 0.000 0.856 99 N CB -0.132 38.356 38.487 0.003 0.000 0.993 99 N HN 0.259 nan 8.380 nan 0.000 0.426 100 K N 0.620 121.017 120.400 -0.005 0.000 2.097 100 K HA 0.031 4.350 4.320 -0.001 0.000 0.206 100 K C 1.490 178.088 176.600 -0.004 0.000 1.049 100 K CA 1.187 57.469 56.287 -0.008 0.000 0.933 100 K CB -0.024 32.466 32.500 -0.016 0.000 0.717 100 K HN 0.109 nan 8.250 nan 0.000 0.442 101 A N 0.145 122.965 122.820 0.000 0.000 2.238 101 A HA 0.191 4.511 4.320 -0.001 0.000 0.208 101 A C 1.146 178.733 177.584 0.004 0.000 1.177 101 A CA 0.733 52.773 52.037 0.006 0.000 0.804 101 A CB -0.356 18.651 19.000 0.013 0.000 0.823 101 A HN 0.526 nan 8.150 nan 0.000 0.482 102 G N -0.528 108.273 108.800 0.002 0.000 2.221 102 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.265 102 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.265 102 G C -0.067 174.834 174.900 0.001 0.000 1.041 102 G CA 0.484 45.585 45.100 0.001 0.000 0.807 102 G HN 0.516 nan 8.290 nan 0.000 0.502 103 I N 0.325 120.896 120.570 0.002 0.000 2.362 103 I HA 0.310 4.480 4.170 -0.001 0.000 0.289 103 I C -0.083 176.036 176.117 0.003 0.000 0.994 103 I CA -0.961 60.339 61.300 0.001 0.000 1.158 103 I CB 1.566 39.567 38.000 0.000 0.000 1.315 103 I HN -0.188 nan 8.210 nan 0.000 0.451 104 K N 7.362 127.763 120.400 0.002 0.000 2.250 104 K HA 0.469 4.789 4.320 -0.001 0.000 0.280 104 K C -0.681 175.923 176.600 0.006 0.000 1.098 104 K CA -0.266 56.024 56.287 0.005 0.000 0.916 104 K CB 0.809 33.312 32.500 0.004 0.000 1.209 104 K HN 0.531 nan 8.250 nan 0.000 0.461 105 K N 1.986 122.391 120.400 0.009 0.000 2.527 105 K HA 0.262 4.582 4.320 -0.001 0.000 0.260 105 K C -0.495 176.114 176.600 0.015 0.000 0.937 105 K CA -0.925 55.369 56.287 0.011 0.000 0.826 105 K CB 2.318 34.824 32.500 0.011 0.000 1.359 105 K HN 0.276 nan 8.250 nan 0.000 0.434 106 Q N 1.282 121.092 119.800 0.015 0.000 2.230 106 Q HA 0.437 4.776 4.340 -0.001 0.000 0.248 106 Q C -0.335 175.679 176.000 0.022 0.000 0.915 106 Q CA -0.599 55.215 55.803 0.019 0.000 0.900 106 Q CB 1.947 30.695 28.738 0.017 0.000 1.229 106 Q HN 0.292 nan 8.270 nan 0.000 0.439 107 V N 0.420 120.350 119.914 0.028 0.000 2.680 107 V HA 0.851 4.970 4.120 -0.001 0.000 0.309 107 V C -0.692 175.423 176.094 0.035 0.000 1.052 107 V CA -0.835 61.484 62.300 0.033 0.000 0.908 107 V CB 1.821 33.667 31.823 0.038 0.000 1.001 107 V HN 0.855 nan 8.190 nan 0.000 0.431 108 A N 2.463 125.303 122.820 0.034 0.000 2.427 108 A HA 0.783 5.102 4.320 -0.001 0.000 0.298 108 A C -0.435 177.170 177.584 0.036 0.000 1.036 108 A CA -0.508 51.549 52.037 0.033 0.000 0.701 108 A CB 1.788 20.802 19.000 0.024 0.000 1.250 108 A HN 0.668 nan 8.150 nan 0.000 0.412 109 T N 1.911 116.489 114.554 0.041 0.000 2.767 109 T HA 0.526 4.876 4.350 -0.001 0.000 0.284 109 T C -0.366 174.351 174.700 0.029 0.000 0.973 109 T CA -0.230 61.897 62.100 0.044 0.000 0.996 109 T CB 1.015 69.917 68.868 0.057 0.000 0.927 109 T HN 0.499 nan 8.240 nan 0.000 0.456 110 V N 5.148 125.076 119.914 0.023 0.000 2.417 110 V HA 0.356 4.476 4.120 -0.001 0.000 0.291 110 V C 0.339 176.441 176.094 0.014 0.000 1.024 110 V CA -0.994 61.315 62.300 0.015 0.000 0.861 110 V CB 1.399 33.227 31.823 0.009 0.000 0.985 110 V HN 0.779 nan 8.190 nan 0.000 0.436 111 L N 4.327 125.558 121.223 0.014 0.000 2.490 111 L HA 0.247 4.587 4.340 -0.001 0.000 0.274 111 L C 0.376 177.256 176.870 0.018 0.000 1.201 111 L CA 0.667 55.514 54.840 0.012 0.000 0.869 111 L CB 0.493 42.559 42.059 0.011 0.000 1.123 111 L HN 0.670 nan 8.230 nan 0.000 0.484 112 T N 3.126 117.686 114.554 0.010 0.000 2.841 112 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 112 T C -0.535 174.179 174.700 0.023 0.000 0.991 112 T CA -0.704 61.407 62.100 0.018 0.000 0.966 112 T CB 1.678 70.543 68.868 -0.006 0.000 0.962 112 T HN 0.462 nan 8.240 nan 0.000 0.438 113 Q N 1.886 121.718 119.800 0.055 0.000 2.325 113 Q HA 0.613 4.953 4.340 -0.001 0.000 0.262 113 Q C -0.919 175.115 176.000 0.057 0.000 0.968 113 Q CA -0.776 55.052 55.803 0.042 0.000 0.877 113 Q CB 2.054 30.806 28.738 0.023 0.000 1.253 113 Q HN 0.379 nan 8.270 nan 0.000 0.448 114 V N 3.521 123.456 119.914 0.035 0.000 2.384 114 V HA 0.264 4.383 4.120 -0.001 0.000 0.287 114 V C -0.024 176.095 176.094 0.041 0.000 1.020 114 V CA -0.768 61.556 62.300 0.040 0.000 0.850 114 V CB 1.696 33.535 31.823 0.026 0.000 0.987 114 V HN 0.539 nan 8.190 nan 0.000 0.436 115 V N 6.350 126.292 119.914 0.047 0.000 2.614 115 V HA 0.470 4.590 4.120 -0.001 0.000 0.291 115 V C 0.221 176.344 176.094 0.049 0.000 1.049 115 V CA -0.016 62.309 62.300 0.043 0.000 1.038 115 V CB 1.393 33.242 31.823 0.043 0.000 0.980 115 V HN 0.777 nan 8.190 nan 0.000 0.481 116 V N 0.753 120.706 119.914 0.065 0.000 3.102 116 V HA 0.654 4.774 4.120 -0.001 0.000 0.312 116 V C -0.679 175.477 176.094 0.102 0.000 1.135 116 V CA -0.990 61.364 62.300 0.089 0.000 1.022 116 V CB 2.193 34.101 31.823 0.140 0.000 1.056 116 V HN 0.699 nan 8.190 nan 0.000 0.436 117 D N 3.096 123.565 120.400 0.114 0.000 2.325 117 D HA 0.375 5.015 4.640 -0.001 0.000 0.251 117 D C -1.444 174.963 176.300 0.178 0.000 1.196 117 D CA -1.933 52.129 54.000 0.102 0.000 0.866 117 D CB 2.085 42.928 40.800 0.071 0.000 1.101 117 D HN 0.512 nan 8.370 nan 0.000 0.476 118 P HA -0.088 nan 4.420 nan 0.000 0.225 118 P C 0.591 177.878 177.300 -0.022 0.000 1.148 118 P CA 0.511 63.540 63.100 -0.119 0.000 0.779 118 P CB 0.286 31.880 31.700 -0.177 0.000 0.780 119 A N -0.761 122.105 122.820 0.077 0.000 2.307 119 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 119 A C 0.951 178.628 177.584 0.154 0.000 1.228 119 A CA -0.191 51.900 52.037 0.090 0.000 0.857 119 A CB -0.796 18.229 19.000 0.041 0.000 0.897 119 A HN 0.052 nan 8.150 nan 0.000 0.495 120 D N 1.038 121.590 120.400 0.252 0.000 2.488 120 D HA -0.021 4.618 4.640 -0.001 0.000 0.238 120 D C 1.175 177.542 176.300 0.112 0.000 1.138 120 D CA 0.591 54.678 54.000 0.146 0.000 0.873 120 D CB 0.904 41.755 40.800 0.086 0.000 1.183 120 D HN 0.517 nan 8.370 nan 0.000 0.458 121 E N 3.380 123.589 120.200 0.015 0.000 2.267 121 E HA -0.171 4.179 4.350 -0.001 0.000 0.197 121 E C 1.598 178.166 176.600 -0.053 0.000 0.998 121 E CA 1.432 57.832 56.400 0.000 0.000 0.830 121 E CB -0.319 29.369 29.700 -0.020 0.000 0.751 121 E HN 0.398 nan 8.360 nan 0.000 0.491 122 A N 0.447 123.161 122.820 -0.176 0.000 2.024 122 A HA -0.084 4.236 4.320 -0.001 0.000 0.220 122 A C 1.580 178.972 177.584 -0.319 0.000 1.164 122 A CA 1.142 52.998 52.037 -0.301 0.000 0.643 122 A CB -0.884 17.831 19.000 -0.475 0.000 0.806 122 A HN 0.341 nan 8.150 nan 0.000 0.451 123 F N 0.014 119.952 119.950 -0.019 0.000 2.771 123 F HA 0.024 4.550 4.527 -0.001 0.000 0.299 123 F C 1.879 177.674 175.800 -0.009 0.000 1.177 123 F CA 1.395 59.386 58.000 -0.014 0.000 1.450 123 F CB 0.075 39.067 39.000 -0.014 0.000 1.114 123 F HN 0.449 nan 8.300 nan 0.000 0.587 124 K N -1.175 119.285 120.400 0.101 0.000 2.501 124 K HA 0.213 4.532 4.320 -0.001 0.000 0.204 124 K C -0.119 176.497 176.600 0.027 0.000 1.067 124 K CA -0.147 56.181 56.287 0.068 0.000 1.060 124 K CB 0.093 32.630 32.500 0.063 0.000 0.873 124 K HN 0.001 nan 8.250 nan 0.000 0.540 125 N N 2.042 120.740 118.700 -0.004 0.000 2.785 125 N HA 0.165 4.905 4.740 -0.001 0.000 0.224 125 N C -2.997 172.484 175.510 -0.049 0.000 1.448 125 N CA -1.348 51.690 53.050 -0.020 0.000 0.748 125 N CB 1.285 39.757 38.487 -0.025 0.000 1.385 125 N HN -0.020 nan 8.380 nan 0.000 0.538 126 P HA 0.114 nan 4.420 nan 0.000 0.263 126 P C 0.170 177.437 177.300 -0.055 0.000 1.195 126 P CA 0.205 63.271 63.100 -0.057 0.000 0.762 126 P CB 1.177 32.858 31.700 -0.033 0.000 0.799 127 T N -0.616 113.895 114.554 -0.072 0.000 2.993 127 T HA 0.105 4.454 4.350 -0.001 0.000 0.260 127 T C 0.529 175.189 174.700 -0.065 0.000 0.939 127 T CA -0.163 61.901 62.100 -0.060 0.000 0.886 127 T CB 0.049 68.886 68.868 -0.052 0.000 1.209 127 T HN 0.288 nan 8.240 nan 0.000 0.518 128 K N 4.281 124.636 120.400 -0.076 0.000 2.316 128 K HA 0.341 4.660 4.320 -0.001 0.000 0.289 128 K C -2.646 173.892 176.600 -0.103 0.000 1.070 128 K CA -2.258 53.985 56.287 -0.073 0.000 0.928 128 K CB 0.770 33.233 32.500 -0.062 0.000 1.039 128 K HN 0.131 nan 8.250 nan 0.000 0.480 129 P HA 0.114 nan 4.420 nan 0.000 0.276 129 P C -0.625 176.573 177.300 -0.170 0.000 1.235 129 P CA -0.147 62.853 63.100 -0.166 0.000 0.772 129 P CB 0.535 32.137 31.700 -0.163 0.000 0.871 130 I N -1.440 119.006 120.570 -0.207 0.000 3.074 130 I HA 0.846 5.015 4.170 -0.001 0.000 0.310 130 I C 0.180 176.185 176.117 -0.186 0.000 1.153 130 I CA -0.824 60.378 61.300 -0.163 0.000 0.993 130 I CB 1.994 39.925 38.000 -0.116 0.000 1.237 130 I HN 0.671 nan 8.210 nan 0.000 0.443 131 G N 3.009 111.736 108.800 -0.123 0.000 2.693 131 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.226 131 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.226 131 G C -2.932 171.896 174.900 -0.121 0.000 1.354 131 G CA -0.294 44.756 45.100 -0.084 0.000 0.873 131 G HN 0.767 nan 8.290 nan 0.000 0.562 132 P HA 0.550 nan 4.420 nan 0.000 0.276 132 P C -0.509 176.799 177.300 0.014 0.000 1.244 132 P CA -0.324 62.797 63.100 0.034 0.000 0.801 132 P CB 0.464 32.231 31.700 0.112 0.000 1.006 133 F N 0.416 120.439 119.950 0.121 0.000 2.412 133 F HA 0.321 4.847 4.527 -0.001 0.000 0.348 133 F C 0.895 176.802 175.800 0.178 0.000 1.102 133 F CA 0.035 58.130 58.000 0.158 0.000 1.196 133 F CB 0.438 39.508 39.000 0.116 0.000 1.144 133 F HN 0.000 nan 8.300 nan 0.000 0.541 134 L N 1.524 122.992 121.223 0.409 0.000 2.301 134 L HA 0.562 4.902 4.340 -0.001 0.000 0.264 134 L C 0.164 177.204 176.870 0.283 0.000 1.016 134 L CA -1.132 53.870 54.840 0.270 0.000 0.821 134 L CB 2.290 44.452 42.059 0.170 0.000 1.346 134 L HN 0.628 nan 8.230 nan 0.000 0.429 135 T N -3.693 110.938 114.554 0.127 0.000 2.788 135 T HA 0.086 4.435 4.350 -0.001 0.000 0.287 135 T C 0.856 175.464 174.700 -0.154 0.000 1.007 135 T CA -0.427 61.727 62.100 0.089 0.000 1.005 135 T CB 1.455 70.339 68.868 0.026 0.000 1.012 135 T HN 0.777 nan 8.240 nan 0.000 0.530 136 E N 0.527 120.553 120.200 -0.289 0.000 2.085 136 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 136 E C 2.310 178.575 176.600 -0.558 0.000 0.994 136 E CA 1.291 57.199 56.400 -0.820 0.000 0.801 136 E CB -0.561 28.872 29.700 -0.445 0.000 0.743 136 E HN 0.800 nan 8.360 nan 0.000 0.453 137 A N 1.139 123.782 122.820 -0.295 0.000 1.877 137 A HA -0.246 4.073 4.320 -0.001 0.000 0.216 137 A C 1.926 179.368 177.584 -0.237 0.000 1.186 137 A CA 1.829 53.731 52.037 -0.224 0.000 0.620 137 A CB -0.591 18.330 19.000 -0.131 0.000 0.822 137 A HN 0.348 nan 8.150 nan 0.000 0.443 138 E N -0.179 119.896 120.200 -0.207 0.000 2.110 138 E HA -0.110 4.240 4.350 -0.001 0.000 0.193 138 E C 2.301 178.696 176.600 -0.341 0.000 0.988 138 E CA 0.933 57.213 56.400 -0.199 0.000 0.804 138 E CB -0.329 29.303 29.700 -0.113 0.000 0.745 138 E HN 0.623 nan 8.360 nan 0.000 0.458 139 A N 1.869 124.423 122.820 -0.443 0.000 1.883 139 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 139 A C 1.979 179.206 177.584 -0.594 0.000 1.186 139 A CA 1.619 53.247 52.037 -0.681 0.000 0.624 139 A CB -0.352 18.295 19.000 -0.588 0.000 0.822 139 A HN 0.056 nan 8.150 nan 0.000 0.444 140 K N -0.333 119.799 120.400 -0.448 0.000 2.063 140 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 140 K C 1.910 178.364 176.600 -0.243 0.000 1.048 140 K CA 1.705 57.808 56.287 -0.307 0.000 0.928 140 K CB -0.206 32.140 32.500 -0.257 0.000 0.713 140 K HN 0.644 nan 8.250 nan 0.000 0.442 141 E N 0.172 120.226 120.200 -0.243 0.000 2.204 141 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 141 E C 1.737 178.222 176.600 -0.191 0.000 0.989 141 E CA 0.801 57.094 56.400 -0.177 0.000 0.824 141 E CB 0.025 29.637 29.700 -0.147 0.000 0.756 141 E HN 0.307 nan 8.360 nan 0.000 0.477 142 A N 0.434 123.057 122.820 -0.328 0.000 2.208 142 A HA 0.041 4.360 4.320 -0.001 0.000 0.209 142 A C 1.706 179.169 177.584 -0.202 0.000 1.161 142 A CA 0.418 52.252 52.037 -0.339 0.000 0.782 142 A CB -0.074 18.466 19.000 -0.767 0.000 0.816 142 A HN 0.111 nan 8.150 nan 0.000 0.477 143 M N -0.526 118.960 119.600 -0.189 0.000 2.475 143 M HA 0.109 4.588 4.480 -0.001 0.000 0.283 143 M C 1.032 177.321 176.300 -0.019 0.000 1.165 143 M CA 0.009 55.289 55.300 -0.035 0.000 0.976 143 M CB 0.516 33.101 32.600 -0.025 0.000 1.428 143 M HN 0.262 nan 8.290 nan 0.000 0.495 144 Q N 0.179 119.957 119.800 -0.036 0.000 2.331 144 Q HA 0.134 4.473 4.340 -0.001 0.000 0.203 144 Q C 1.597 177.597 176.000 0.001 0.000 0.944 144 Q CA 0.868 56.658 55.803 -0.022 0.000 0.892 144 Q CB 0.247 28.964 28.738 -0.035 0.000 0.983 144 Q HN 0.529 nan 8.270 nan 0.000 0.482 145 A N -0.647 122.182 122.820 0.016 0.000 2.423 145 A HA 0.483 4.803 4.320 -0.001 0.000 0.246 145 A C 1.229 178.837 177.584 0.039 0.000 1.278 145 A CA 0.695 52.748 52.037 0.026 0.000 0.903 145 A CB 0.146 19.163 19.000 0.029 0.000 0.997 145 A HN 0.340 nan 8.150 nan 0.000 0.510 146 G N -1.833 106.996 108.800 0.048 0.000 2.201 146 G HA2 0.132 4.091 3.960 -0.001 0.000 0.212 146 G HA3 0.132 4.091 3.960 -0.001 0.000 0.212 146 G C 0.544 175.493 174.900 0.083 0.000 0.994 146 G CA 0.077 45.211 45.100 0.057 0.000 0.644 146 G HN 1.502 nan 8.290 nan 0.000 0.508 147 A N 0.484 123.375 122.820 0.119 0.000 2.346 147 A HA 0.680 5.000 4.320 -0.001 0.000 0.252 147 A C 0.268 177.986 177.584 0.223 0.000 1.089 147 A CA 0.278 52.420 52.037 0.175 0.000 0.797 147 A CB 0.308 19.481 19.000 0.288 0.000 1.047 147 A HN 0.694 nan 8.150 nan 0.000 0.494 148 I N 0.740 121.430 120.570 0.201 0.000 2.418 148 I HA 0.408 4.578 4.170 -0.001 0.000 0.287 148 I C -1.238 175.010 176.117 0.219 0.000 1.008 148 I CA -0.142 61.286 61.300 0.213 0.000 1.104 148 I CB 0.944 39.005 38.000 0.101 0.000 1.264 148 I HN 0.426 nan 8.210 nan 0.000 0.438 149 F N 5.023 125.048 119.950 0.126 0.000 2.522 149 F HA 0.575 5.102 4.527 -0.001 0.000 0.324 149 F C 0.364 176.346 175.800 0.303 0.000 1.077 149 F CA -0.659 57.458 58.000 0.196 0.000 0.944 149 F CB 1.943 41.083 39.000 0.233 0.000 1.175 149 F HN 0.212 nan 8.300 nan 0.000 0.468 150 K N 1.087 121.691 120.400 0.340 0.000 2.435 150 K HA 0.339 4.659 4.320 -0.001 0.000 0.251 150 K C -1.157 175.359 176.600 -0.141 0.000 0.954 150 K CA -1.045 55.321 56.287 0.131 0.000 0.820 150 K CB 2.958 35.465 32.500 0.011 0.000 1.292 150 K HN 0.632 nan 8.250 nan 0.000 0.436 151 E N 1.729 121.504 120.200 -0.708 0.000 2.266 151 E HA 0.086 4.436 4.350 -0.001 0.000 0.277 151 E C -1.042 175.305 176.600 -0.423 0.000 1.018 151 E CA -0.485 55.316 56.400 -0.999 0.000 0.840 151 E CB 0.853 29.453 29.700 -1.835 0.000 1.082 151 E HN 0.364 nan 8.360 nan 0.000 0.395 152 D N 3.385 123.641 120.400 -0.240 0.000 2.453 152 D HA 0.209 4.848 4.640 -0.001 0.000 0.238 152 D C -0.628 175.626 176.300 -0.077 0.000 1.088 152 D CA -0.322 53.641 54.000 -0.063 0.000 0.854 152 D CB 1.508 42.391 40.800 0.138 0.000 1.076 152 D HN 0.601 nan 8.370 nan 0.000 0.533 153 A N 1.564 124.329 122.820 -0.091 0.000 2.600 153 A HA 0.269 4.588 4.320 -0.001 0.000 0.253 153 A C 1.608 179.167 177.584 -0.042 0.000 0.997 153 A CA 1.120 53.118 52.037 -0.065 0.000 0.820 153 A CB -0.363 18.612 19.000 -0.042 0.000 0.888 153 A HN 0.916 nan 8.150 nan 0.000 0.508 154 G N 2.589 111.369 108.800 -0.033 0.000 2.189 154 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.267 154 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.267 154 G C 0.979 175.837 174.900 -0.070 0.000 0.975 154 G CA 1.133 46.214 45.100 -0.032 0.000 0.644 154 G HN 0.923 nan 8.290 nan 0.000 0.537 155 R N -0.503 119.946 120.500 -0.086 0.000 2.257 155 R HA 0.513 4.853 4.340 -0.001 0.000 0.195 155 R C 1.347 177.589 176.300 -0.095 0.000 0.921 155 R CA 0.820 56.776 56.100 -0.241 0.000 1.069 155 R CB 0.720 30.820 30.300 -0.334 0.000 1.115 155 R HN 1.402 nan 8.270 nan 0.000 0.571 156 G N 0.070 108.957 108.800 0.144 0.000 2.331 156 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.402 156 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.402 156 G C -1.924 173.189 174.900 0.354 0.000 1.275 156 G CA -1.024 44.296 45.100 0.367 0.000 1.003 156 G HN 0.069 nan 8.290 nan 0.000 0.500 157 W N 0.517 121.992 121.300 0.292 0.000 2.551 157 W HA 0.858 5.518 4.660 -0.001 0.000 0.330 157 W C 0.721 177.397 176.519 0.261 0.000 1.063 157 W CA -0.607 56.894 57.345 0.259 0.000 1.222 157 W CB 1.502 31.108 29.460 0.243 0.000 1.349 157 W HN 0.595 nan 8.180 nan 0.000 0.536 158 R N 1.431 122.117 120.500 0.310 0.000 2.771 158 R HA 0.354 4.693 4.340 -0.001 0.000 0.274 158 R C -0.608 175.417 176.300 -0.459 0.000 0.987 158 R CA -1.430 54.648 56.100 -0.038 0.000 0.908 158 R CB 2.620 32.728 30.300 -0.320 0.000 1.213 158 R HN 0.398 nan 8.270 nan 0.000 0.468 159 K N 1.758 121.501 120.400 -1.094 0.000 2.401 159 K HA 0.193 4.513 4.320 -0.001 0.000 0.278 159 K C -0.357 175.925 176.600 -0.530 0.000 1.018 159 K CA -0.297 55.195 56.287 -1.324 0.000 0.981 159 K CB 0.681 32.531 32.500 -1.083 0.000 0.933 159 K HN 0.422 nan 8.250 nan 0.000 0.477 160 V N 2.099 121.802 119.914 -0.351 0.000 2.628 160 V HA 0.738 4.858 4.120 -0.001 0.000 0.306 160 V C -0.351 175.663 176.094 -0.134 0.000 1.045 160 V CA -0.841 61.348 62.300 -0.186 0.000 0.905 160 V CB 1.260 33.016 31.823 -0.111 0.000 0.997 160 V HN 0.617 nan 8.190 nan 0.000 0.436 161 V N 0.293 120.143 119.914 -0.107 0.000 3.102 161 V HA 0.806 4.926 4.120 -0.001 0.000 0.312 161 V C -2.954 173.086 176.094 -0.090 0.000 1.135 161 V CA -2.919 59.334 62.300 -0.078 0.000 1.022 161 V CB 1.766 33.549 31.823 -0.066 0.000 1.056 161 V HN 0.744 nan 8.190 nan 0.000 0.436 162 P HA 0.197 nan 4.420 nan 0.000 0.265 162 P C -0.372 176.790 177.300 -0.230 0.000 1.193 162 P CA 0.511 63.487 63.100 -0.206 0.000 0.765 162 P CB 0.755 32.305 31.700 -0.251 0.000 0.823 163 S N 3.587 119.132 115.700 -0.259 0.000 2.112 163 S HA 0.341 4.810 4.470 -0.001 0.000 0.151 163 S C -2.411 172.041 174.600 -0.247 0.000 1.723 163 S CA -1.622 56.460 58.200 -0.196 0.000 1.263 163 S CB -0.169 62.965 63.200 -0.109 0.000 1.194 163 S HN 0.240 nan 8.310 nan 0.000 0.419 164 P HA 0.237 nan 4.420 nan 0.000 0.272 164 P C -0.668 176.527 177.300 -0.175 0.000 1.240 164 P CA -0.463 62.451 63.100 -0.309 0.000 0.791 164 P CB 0.595 32.071 31.700 -0.374 0.000 0.978 165 K N 1.636 121.939 120.400 -0.162 0.000 2.205 165 K HA 0.318 4.638 4.320 -0.001 0.000 0.279 165 K C -1.987 174.576 176.600 -0.062 0.000 1.027 165 K CA -1.836 54.354 56.287 -0.162 0.000 0.932 165 K CB 0.163 32.531 32.500 -0.220 0.000 1.032 165 K HN 0.417 nan 8.250 nan 0.000 0.466 166 P HA 0.175 nan 4.420 nan 0.000 0.280 166 P C 0.349 177.661 177.300 0.019 0.000 1.244 166 P CA -0.119 62.992 63.100 0.018 0.000 0.784 166 P CB 0.558 32.284 31.700 0.043 0.000 0.913 167 I N -1.838 118.748 120.570 0.027 0.000 4.403 167 I HA 0.482 4.652 4.170 -0.001 0.000 0.331 167 I C -0.262 175.877 176.117 0.036 0.000 1.327 167 I CA 0.134 61.451 61.300 0.028 0.000 1.175 167 I CB 0.604 38.618 38.000 0.024 0.000 1.165 167 I HN 0.089 nan 8.210 nan 0.000 0.413 168 D N 0.811 121.236 120.400 0.041 0.000 2.683 168 D HA 0.511 5.151 4.640 -0.001 0.000 0.246 168 D C -1.549 174.782 176.300 0.052 0.000 1.238 168 D CA -0.318 53.709 54.000 0.046 0.000 0.759 168 D CB 2.623 43.453 40.800 0.050 0.000 1.349 168 D HN 0.128 nan 8.370 nan 0.000 0.426 169 I N 2.926 123.526 120.570 0.050 0.000 2.411 169 I HA 0.179 4.348 4.170 -0.001 0.000 0.284 169 I C 0.895 177.052 176.117 0.066 0.000 1.012 169 I CA -0.665 60.666 61.300 0.053 0.000 1.119 169 I CB 1.763 39.779 38.000 0.026 0.000 1.261 169 I HN 0.512 nan 8.210 nan 0.000 0.448 170 H N 4.502 123.573 119.070 0.003 0.000 2.352 170 H HA -0.148 4.408 4.556 -0.001 0.000 0.299 170 H C 1.105 176.434 175.328 0.001 0.000 1.097 170 H CA 2.022 58.071 56.048 0.002 0.000 1.311 170 H CB 0.429 30.192 29.762 0.001 0.000 1.377 170 H HN 0.541 nan 8.280 nan 0.000 0.504 171 E N -0.248 119.911 120.200 -0.067 0.000 2.403 171 E HA 0.214 4.564 4.350 -0.001 0.000 0.187 171 E C 1.704 178.257 176.600 -0.078 0.000 1.073 171 E CA 0.442 56.776 56.400 -0.109 0.000 0.888 171 E CB 0.034 29.722 29.700 -0.021 0.000 1.035 171 E HN 0.548 nan 8.360 nan 0.000 0.471 172 A N 1.104 123.883 122.820 -0.068 0.000 1.892 172 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 172 A C 1.887 179.446 177.584 -0.042 0.000 1.188 172 A CA 1.432 53.446 52.037 -0.039 0.000 0.631 172 A CB -0.193 18.793 19.000 -0.023 0.000 0.822 172 A HN 0.113 nan 8.150 nan 0.000 0.447 173 E N -0.537 119.625 120.200 -0.062 0.000 2.110 173 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 173 E C 2.170 178.745 176.600 -0.041 0.000 0.988 173 E CA 1.621 57.992 56.400 -0.048 0.000 0.804 173 E CB -0.898 28.768 29.700 -0.058 0.000 0.745 173 E HN 0.612 nan 8.360 nan 0.000 0.458 174 T N 1.399 115.921 114.554 -0.053 0.000 2.777 174 T HA -0.046 4.304 4.350 -0.001 0.000 0.266 174 T C 2.101 176.788 174.700 -0.022 0.000 1.040 174 T CA 0.786 62.864 62.100 -0.036 0.000 1.141 174 T CB -0.168 68.676 68.868 -0.040 0.000 0.868 174 T HN 0.100 nan 8.240 nan 0.000 0.444 175 I N 1.438 121.995 120.570 -0.022 0.000 2.286 175 I HA -0.167 4.002 4.170 -0.001 0.000 0.248 175 I C 2.597 178.710 176.117 -0.007 0.000 1.115 175 I CA 0.884 62.177 61.300 -0.011 0.000 1.392 175 I CB -0.302 37.690 38.000 -0.012 0.000 1.065 175 I HN 0.198 nan 8.210 nan 0.000 0.418 176 N N 0.254 118.948 118.700 -0.009 0.000 2.188 176 N HA -0.124 4.615 4.740 -0.001 0.000 0.184 176 N C 1.820 177.329 175.510 -0.002 0.000 1.018 176 N CA 1.563 54.611 53.050 -0.003 0.000 0.858 176 N CB -0.053 38.432 38.487 -0.003 0.000 0.989 176 N HN 0.288 nan 8.380 nan 0.000 0.426 177 T N 1.669 116.219 114.554 -0.007 0.000 2.821 177 T HA 0.008 4.358 4.350 -0.001 0.000 0.267 177 T C 2.090 176.790 174.700 -0.001 0.000 1.046 177 T CA 0.543 62.640 62.100 -0.005 0.000 1.139 177 T CB -0.005 68.858 68.868 -0.008 0.000 0.871 177 T HN 0.162 nan 8.240 nan 0.000 0.454 178 L N 0.220 121.443 121.223 -0.001 0.000 2.056 178 L HA 0.012 4.351 4.340 -0.001 0.000 0.207 178 L C 2.395 179.268 176.870 0.006 0.000 1.078 178 L CA 1.098 55.940 54.840 0.003 0.000 0.749 178 L CB -0.517 41.544 42.059 0.004 0.000 0.901 178 L HN 0.273 nan 8.230 nan 0.000 0.433 179 I N -0.086 120.488 120.570 0.006 0.000 2.226 179 I HA -0.301 3.869 4.170 -0.001 0.000 0.245 179 I C 2.313 178.436 176.117 0.010 0.000 1.100 179 I CA 1.416 62.722 61.300 0.009 0.000 1.374 179 I CB -0.309 37.697 38.000 0.010 0.000 1.057 179 I HN 0.196 nan 8.210 nan 0.000 0.413 180 K N 0.569 120.973 120.400 0.007 0.000 2.442 180 K HA -0.074 4.245 4.320 -0.001 0.000 0.198 180 K C 0.942 177.546 176.600 0.006 0.000 1.044 180 K CA 0.714 57.006 56.287 0.007 0.000 0.948 180 K CB -0.133 32.370 32.500 0.005 0.000 0.762 180 K HN 0.352 nan 8.250 nan 0.000 0.472 181 N N 1.254 119.958 118.700 0.006 0.000 2.273 181 N HA -0.044 4.696 4.740 -0.001 0.000 0.231 181 N C -0.727 174.787 175.510 0.007 0.000 1.134 181 N CA 0.225 53.279 53.050 0.006 0.000 0.856 181 N CB 0.707 39.196 38.487 0.005 0.000 1.068 181 N HN 0.062 nan 8.380 nan 0.000 0.510 182 D N 0.697 121.102 120.400 0.008 0.000 2.837 182 D HA -0.180 4.459 4.640 -0.001 0.000 0.230 182 D C -0.635 175.672 176.300 0.011 0.000 1.152 182 D CA 0.635 54.641 54.000 0.010 0.000 0.736 182 D CB -1.318 39.486 40.800 0.007 0.000 1.084 182 D HN 0.395 nan 8.370 nan 0.000 0.429 183 I N 0.866 121.443 120.570 0.012 0.000 2.359 183 I HA 0.277 4.446 4.170 -0.001 0.000 0.294 183 I C 1.011 177.138 176.117 0.016 0.000 0.987 183 I CA -0.972 60.336 61.300 0.014 0.000 1.225 183 I CB 1.220 39.228 38.000 0.013 0.000 1.366 183 I HN -0.043 nan 8.210 nan 0.000 0.466 184 I N 5.944 126.526 120.570 0.020 0.000 2.505 184 I HA 0.044 4.213 4.170 -0.001 0.000 0.287 184 I C 0.715 176.847 176.117 0.024 0.000 1.104 184 I CA 0.147 61.461 61.300 0.023 0.000 1.387 184 I CB 0.309 38.325 38.000 0.027 0.000 1.404 184 I HN 0.604 nan 8.210 nan 0.000 0.528 185 T N 4.861 119.428 114.554 0.021 0.000 2.902 185 T HA 0.722 5.071 4.350 -0.001 0.000 0.283 185 T C -0.414 174.302 174.700 0.027 0.000 1.009 185 T CA -0.730 61.383 62.100 0.021 0.000 1.051 185 T CB 1.729 70.604 68.868 0.012 0.000 0.999 185 T HN 0.332 nan 8.240 nan 0.000 0.474 186 I N 2.994 123.586 120.570 0.036 0.000 2.410 186 I HA 0.528 4.697 4.170 -0.001 0.000 0.286 186 I C 0.123 176.258 176.117 0.030 0.000 1.009 186 I CA -0.516 60.816 61.300 0.054 0.000 1.111 186 I CB 1.791 39.847 38.000 0.093 0.000 1.262 186 I HN 1.021 nan 8.210 nan 0.000 0.443 187 S N 2.674 118.371 115.700 -0.006 0.000 2.705 187 S HA 0.425 4.895 4.470 -0.001 0.000 0.280 187 S C 0.033 174.577 174.600 -0.094 0.000 1.174 187 S CA -0.664 57.516 58.200 -0.034 0.000 0.823 187 S CB 1.785 64.972 63.200 -0.021 0.000 1.162 187 S HN 0.768 nan 8.310 nan 0.000 0.487 188 C N 0.510 119.757 119.300 -0.088 0.000 4.356 188 C HA -0.016 4.444 4.460 -0.001 0.000 0.296 188 C C 1.220 176.069 174.990 -0.236 0.000 1.424 188 C CA 0.372 59.321 59.018 -0.115 0.000 2.000 188 C CB -2.547 25.137 27.740 -0.093 0.000 1.262 188 C HN 1.388 nan 8.230 nan 0.000 0.789 189 G N -0.351 108.271 108.800 -0.296 0.000 2.305 189 G HA2 0.469 4.429 3.960 -0.001 0.000 0.243 189 G HA3 0.469 4.429 3.960 -0.001 0.000 0.243 189 G C 1.098 175.789 174.900 -0.348 0.000 1.288 189 G CA 0.652 45.377 45.100 -0.625 0.000 0.901 189 G HN 2.202 nan 8.290 nan 0.000 0.516 190 G N 0.769 109.344 108.800 -0.375 0.000 2.203 190 G HA2 0.151 4.111 3.960 -0.001 0.000 0.263 190 G HA3 0.151 4.111 3.960 -0.001 0.000 0.263 190 G C 1.458 176.312 174.900 -0.076 0.000 1.012 190 G CA 1.042 46.095 45.100 -0.079 0.000 0.749 190 G HN 2.590 nan 8.290 nan 0.000 0.512 191 G N -2.078 106.653 108.800 -0.115 0.000 2.217 191 G HA2 0.445 4.405 3.960 -0.001 0.000 0.246 191 G HA3 0.445 4.405 3.960 -0.001 0.000 0.246 191 G C 1.540 176.411 174.900 -0.047 0.000 0.990 191 G CA 0.784 45.848 45.100 -0.060 0.000 0.627 191 G HN 2.978 nan 8.290 nan 0.000 0.522 192 G N -0.841 107.923 108.800 -0.061 0.000 2.697 192 G HA2 0.199 4.158 3.960 -0.001 0.000 0.686 192 G HA3 0.199 4.158 3.960 -0.001 0.000 0.686 192 G C -0.260 174.633 174.900 -0.013 0.000 1.179 192 G CA -0.291 44.788 45.100 -0.034 0.000 0.765 192 G HN 1.232 nan 8.290 nan 0.000 0.649 193 I N 2.796 123.363 120.570 -0.005 0.000 2.494 193 I HA 0.179 4.349 4.170 -0.001 0.000 0.289 193 I C -1.748 174.377 176.117 0.013 0.000 1.106 193 I CA -1.408 59.894 61.300 0.003 0.000 1.369 193 I CB 0.885 38.885 38.000 0.000 0.000 1.410 193 I HN 0.164 nan 8.210 nan 0.000 0.523 194 P HA 0.098 nan 4.420 nan 0.000 0.271 194 P C -0.700 176.625 177.300 0.041 0.000 1.233 194 P CA -0.004 63.126 63.100 0.050 0.000 0.764 194 P CB 0.722 32.472 31.700 0.084 0.000 0.825 195 V N 1.894 121.827 119.914 0.032 0.000 3.130 195 V HA 0.869 4.988 4.120 -0.001 0.000 0.310 195 V C -0.496 175.601 176.094 0.004 0.000 1.158 195 V CA -1.277 61.024 62.300 0.001 0.000 1.029 195 V CB 2.233 34.037 31.823 -0.031 0.000 1.057 195 V HN 0.363 nan 8.190 nan 0.000 0.436 196 V N -0.959 118.940 119.914 -0.025 0.000 2.925 196 V HA 1.081 5.201 4.120 -0.001 0.000 0.311 196 V C 0.351 176.422 176.094 -0.038 0.000 1.104 196 V CA 0.034 62.317 62.300 -0.027 0.000 0.954 196 V CB 0.764 32.550 31.823 -0.061 0.000 1.022 196 V HN 2.895 nan 8.190 nan 0.000 0.427 197 G N 2.277 111.062 108.800 -0.025 0.000 2.829 197 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.628 197 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.628 197 G C 0.306 175.191 174.900 -0.025 0.000 1.412 197 G CA 0.676 45.761 45.100 -0.025 0.000 0.864 197 G HN 1.527 nan 8.290 nan 0.000 0.544 198 Q N -0.386 119.403 119.800 -0.018 0.000 2.291 198 Q HA -0.088 4.252 4.340 -0.001 0.000 0.205 198 Q C 2.068 178.046 176.000 -0.037 0.000 0.970 198 Q CA 2.222 58.016 55.803 -0.015 0.000 0.876 198 Q CB -0.068 28.668 28.738 -0.004 0.000 0.935 198 Q HN 0.671 nan 8.270 nan 0.000 0.455 199 E N 0.350 120.524 120.200 -0.043 0.000 2.427 199 E HA 0.029 4.378 4.350 -0.001 0.000 0.196 199 E C 0.225 176.778 176.600 -0.079 0.000 1.028 199 E CA 0.289 56.657 56.400 -0.054 0.000 0.864 199 E CB -0.058 29.616 29.700 -0.044 0.000 0.813 199 E HN 0.324 nan 8.360 nan 0.000 0.514 200 L N 0.779 121.951 121.223 -0.084 0.000 3.601 200 L HA -0.259 4.081 4.340 -0.001 0.000 0.469 200 L C 0.179 177.002 176.870 -0.078 0.000 1.294 200 L CA 0.112 54.891 54.840 -0.102 0.000 0.829 200 L CB -1.381 40.565 42.059 -0.189 0.000 1.628 200 L HN 0.191 nan 8.230 nan 0.000 0.868 201 K N 1.493 121.856 120.400 -0.062 0.000 2.383 201 K HA 0.377 4.697 4.320 -0.001 0.000 0.286 201 K C 0.939 177.510 176.600 -0.049 0.000 1.051 201 K CA 0.391 56.644 56.287 -0.056 0.000 0.974 201 K CB 0.847 33.310 32.500 -0.061 0.000 0.968 201 K HN 0.278 nan 8.250 nan 0.000 0.475 202 G N 2.645 111.421 108.800 -0.040 0.000 2.432 202 G HA2 0.325 4.285 3.960 -0.001 0.000 0.239 202 G HA3 0.325 4.285 3.960 -0.001 0.000 0.239 202 G C -0.423 174.463 174.900 -0.023 0.000 1.291 202 G CA -0.396 44.689 45.100 -0.024 0.000 0.863 202 G HN 0.547 nan 8.290 nan 0.000 0.560 203 V N -0.397 119.519 119.914 0.004 0.000 2.962 203 V HA 0.610 4.729 4.120 -0.001 0.000 0.313 203 V C -0.299 175.843 176.094 0.080 0.000 1.099 203 V CA -1.398 60.910 62.300 0.013 0.000 0.971 203 V CB 2.231 34.038 31.823 -0.027 0.000 1.028 203 V HN 0.722 nan 8.190 nan 0.000 0.430 204 E N 2.136 122.394 120.200 0.096 0.000 2.070 204 E HA 0.654 5.003 4.350 -0.001 0.000 0.282 204 E C -0.028 176.662 176.600 0.151 0.000 1.104 204 E CA 0.156 56.615 56.400 0.099 0.000 0.876 204 E CB 1.228 30.969 29.700 0.068 0.000 1.055 204 E HN 1.128 nan 8.360 nan 0.000 0.401 205 A N 2.342 125.221 122.820 0.099 0.000 2.566 205 A HA 0.549 4.869 4.320 -0.001 0.000 0.290 205 A C -1.476 176.111 177.584 0.006 0.000 1.071 205 A CA -0.631 51.433 52.037 0.045 0.000 0.658 205 A CB 1.587 20.619 19.000 0.053 0.000 1.285 205 A HN 0.247 nan 8.150 nan 0.000 0.427 206 V N 1.521 121.416 119.914 -0.031 0.000 2.488 206 V HA 0.361 4.481 4.120 -0.001 0.000 0.293 206 V C -0.432 175.640 176.094 -0.035 0.000 1.027 206 V CA -0.121 62.163 62.300 -0.027 0.000 0.862 206 V CB 1.199 33.004 31.823 -0.031 0.000 1.008 206 V HN 0.704 nan 8.190 nan 0.000 0.428 207 I N 2.875 123.432 120.570 -0.021 0.000 2.638 207 I HA 0.201 4.371 4.170 -0.001 0.000 0.286 207 I C 0.476 176.601 176.117 0.014 0.000 1.088 207 I CA -0.073 61.221 61.300 -0.009 0.000 1.397 207 I CB 0.799 38.800 38.000 0.002 0.000 1.414 207 I HN 0.621 nan 8.210 nan 0.000 0.566 208 D N 4.601 125.038 120.400 0.062 0.000 2.371 208 D HA 0.021 4.661 4.640 -0.001 0.000 0.256 208 D C 1.243 177.576 176.300 0.055 0.000 1.193 208 D CA -0.274 53.778 54.000 0.086 0.000 0.881 208 D CB 0.936 41.864 40.800 0.213 0.000 1.143 208 D HN 0.523 nan 8.370 nan 0.000 0.473 209 K N 2.908 123.303 120.400 -0.008 0.000 2.089 209 K HA -0.257 4.063 4.320 -0.001 0.000 0.210 209 K C 0.816 177.368 176.600 -0.081 0.000 1.048 209 K CA 1.427 57.685 56.287 -0.049 0.000 0.926 209 K CB -0.123 32.345 32.500 -0.054 0.000 0.714 209 K HN 0.355 nan 8.250 nan 0.000 0.448 210 D N 0.207 120.524 120.400 -0.139 0.000 2.144 210 D HA -0.110 4.530 4.640 -0.001 0.000 0.199 210 D C 1.784 177.901 176.300 -0.305 0.000 0.984 210 D CA 1.098 54.937 54.000 -0.269 0.000 0.834 210 D CB -0.197 40.363 40.800 -0.400 0.000 0.955 210 D HN 0.236 nan 8.370 nan 0.000 0.465 211 F N 1.100 121.019 119.950 -0.052 0.000 2.335 211 F HA 0.121 4.648 4.527 -0.000 0.000 0.296 211 F C 2.426 178.200 175.800 -0.043 0.000 1.091 211 F CA 0.354 58.330 58.000 -0.041 0.000 1.399 211 F CB -0.537 38.444 39.000 -0.033 0.000 1.067 211 F HN -0.114 nan 8.300 nan 0.000 0.520 212 A N -0.768 122.114 122.820 0.104 0.000 1.930 212 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 212 A C 2.389 179.966 177.584 -0.012 0.000 1.175 212 A CA 1.967 54.027 52.037 0.038 0.000 0.627 212 A CB -0.993 18.007 19.000 -0.001 0.000 0.815 212 A HN 0.271 nan 8.150 nan 0.000 0.443 213 S N -0.565 115.100 115.700 -0.059 0.000 2.383 213 S HA -0.130 4.340 4.470 -0.001 0.000 0.227 213 S C 1.999 176.517 174.600 -0.138 0.000 1.026 213 S CA 1.136 59.271 58.200 -0.108 0.000 0.981 213 S CB -0.234 62.879 63.200 -0.145 0.000 0.818 213 S HN 0.650 nan 8.310 nan 0.000 0.472 214 E N 1.734 121.868 120.200 -0.111 0.000 2.077 214 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 214 E C 1.981 178.590 176.600 0.016 0.000 0.989 214 E CA 1.199 57.544 56.400 -0.093 0.000 0.800 214 E CB -0.133 29.581 29.700 0.022 0.000 0.746 214 E HN 0.196 nan 8.360 nan 0.000 0.452 215 K N 0.705 121.135 120.400 0.050 0.000 2.057 215 K HA -0.107 4.213 4.320 -0.001 0.000 0.206 215 K C 2.276 178.900 176.600 0.040 0.000 1.050 215 K CA 0.903 57.230 56.287 0.067 0.000 0.935 215 K CB -0.772 31.767 32.500 0.064 0.000 0.715 215 K HN 0.171 nan 8.250 nan 0.000 0.439 216 L N 0.448 121.672 121.223 0.000 0.000 2.046 216 L HA -0.024 4.315 4.340 -0.001 0.000 0.208 216 L C 2.056 178.920 176.870 -0.010 0.000 1.077 216 L CA 2.227 57.060 54.840 -0.012 0.000 0.747 216 L CB -1.069 40.966 42.059 -0.039 0.000 0.896 216 L HN 0.205 nan 8.230 nan 0.000 0.432 217 A N -0.683 122.100 122.820 -0.062 0.000 1.908 217 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 217 A C 2.136 179.821 177.584 0.169 0.000 1.181 217 A CA 1.981 53.971 52.037 -0.078 0.000 0.627 217 A CB -0.638 18.047 19.000 -0.525 0.000 0.818 217 A HN 0.661 nan 8.150 nan 0.000 0.445 218 E N -0.139 120.190 120.200 0.215 0.000 2.028 218 E HA -0.118 4.232 4.350 -0.001 0.000 0.191 218 E C 1.933 178.605 176.600 0.119 0.000 0.988 218 E CA 1.168 57.702 56.400 0.223 0.000 0.799 218 E CB -0.342 29.463 29.700 0.174 0.000 0.755 218 E HN 0.622 nan 8.360 nan 0.000 0.447 219 L N 1.003 122.273 121.223 0.078 0.000 2.191 219 L HA -0.108 4.232 4.340 -0.001 0.000 0.212 219 L C 2.253 179.145 176.870 0.038 0.000 1.103 219 L CA 0.662 55.530 54.840 0.047 0.000 0.769 219 L CB -0.292 41.785 42.059 0.030 0.000 0.908 219 L HN 0.148 nan 8.230 nan 0.000 0.438 220 V N -4.810 115.130 119.914 0.044 0.000 3.444 220 V HA 0.189 4.309 4.120 -0.001 0.000 0.308 220 V C 0.435 176.561 176.094 0.052 0.000 1.371 220 V CA -0.020 62.300 62.300 0.034 0.000 1.141 220 V CB -0.281 31.554 31.823 0.019 0.000 1.037 220 V HN 0.423 nan 8.190 nan 0.000 0.433 221 D N 1.064 121.511 120.400 0.079 0.000 2.697 221 D HA -0.176 4.463 4.640 -0.001 0.000 0.235 221 D C 0.502 176.871 176.300 0.115 0.000 1.167 221 D CA 0.898 54.954 54.000 0.093 0.000 0.656 221 D CB -0.978 39.853 40.800 0.052 0.000 1.025 221 D HN 1.139 nan 8.370 nan 0.000 0.419 222 A N 0.436 123.353 122.820 0.162 0.000 2.386 222 A HA 0.258 4.578 4.320 -0.001 0.000 0.246 222 A C 1.335 179.066 177.584 0.244 0.000 1.089 222 A CA 0.420 52.545 52.037 0.148 0.000 0.790 222 A CB 0.451 19.488 19.000 0.061 0.000 1.042 222 A HN 0.356 nan 8.150 nan 0.000 0.497 223 D N -0.194 120.302 120.400 0.161 0.000 2.277 223 D HA 0.287 4.926 4.640 -0.001 0.000 0.209 223 D C 0.521 176.956 176.300 0.225 0.000 0.970 223 D CA 1.595 55.687 54.000 0.153 0.000 0.874 223 D CB 0.265 41.108 40.800 0.072 0.000 0.982 223 D HN 0.656 nan 8.370 nan 0.000 0.504 224 A N 0.701 123.613 122.820 0.154 0.000 2.455 224 A HA 0.534 4.854 4.320 -0.001 0.000 0.300 224 A C -1.564 175.945 177.584 -0.125 0.000 1.040 224 A CA -0.599 51.501 52.037 0.106 0.000 0.697 224 A CB 1.785 20.783 19.000 -0.003 0.000 1.265 224 A HN 0.076 nan 8.150 nan 0.000 0.407 225 L N 2.937 124.006 121.223 -0.256 0.000 2.287 225 L HA 0.721 5.060 4.340 -0.001 0.000 0.287 225 L C -1.116 175.620 176.870 -0.223 0.000 1.022 225 L CA -0.275 54.290 54.840 -0.458 0.000 0.814 225 L CB 1.605 43.160 42.059 -0.840 0.000 1.217 225 L HN 0.405 nan 8.230 nan 0.000 0.420 226 V N 6.698 126.498 119.914 -0.190 0.000 2.347 226 V HA 0.461 4.580 4.120 -0.001 0.000 0.280 226 V C -0.065 175.944 176.094 -0.141 0.000 1.021 226 V CA -0.531 61.686 62.300 -0.138 0.000 0.847 226 V CB 1.270 33.026 31.823 -0.111 0.000 0.990 226 V HN 0.518 nan 8.190 nan 0.000 0.444 227 I N 6.103 126.591 120.570 -0.138 0.000 2.354 227 I HA 0.433 4.603 4.170 -0.001 0.000 0.292 227 I C 0.002 176.045 176.117 -0.123 0.000 0.989 227 I CA -0.458 60.757 61.300 -0.142 0.000 1.188 227 I CB 1.588 39.489 38.000 -0.164 0.000 1.342 227 I HN 0.398 nan 8.210 nan 0.000 0.457 228 L N 6.199 127.357 121.223 -0.108 0.000 2.334 228 L HA 0.574 4.914 4.340 -0.001 0.000 0.277 228 L C 0.659 177.473 176.870 -0.095 0.000 1.075 228 L CA -0.256 54.526 54.840 -0.098 0.000 0.804 228 L CB 1.517 43.530 42.059 -0.076 0.000 1.174 228 L HN 0.724 nan 8.230 nan 0.000 0.438 229 T N -2.083 112.411 114.554 -0.099 0.000 2.804 229 T HA 0.401 4.750 4.350 -0.001 0.000 0.290 229 T C 0.699 175.344 174.700 -0.092 0.000 1.099 229 T CA -0.130 61.915 62.100 -0.092 0.000 1.011 229 T CB 1.572 70.381 68.868 -0.099 0.000 1.291 229 T HN 0.562 nan 8.240 nan 0.000 0.523 230 G N -0.313 108.437 108.800 -0.084 0.000 2.712 230 G HA2 0.385 4.345 3.960 -0.001 0.000 0.212 230 G HA3 0.385 4.345 3.960 -0.001 0.000 0.212 230 G C 0.599 175.440 174.900 -0.099 0.000 1.142 230 G CA 0.666 45.717 45.100 -0.082 0.000 0.789 230 G HN 1.161 nan 8.290 nan 0.000 0.535 231 V N -3.218 116.630 119.914 -0.111 0.000 3.204 231 V HA 0.625 4.744 4.120 -0.001 0.000 0.316 231 V C 0.555 176.557 176.094 -0.152 0.000 1.160 231 V CA -0.607 61.623 62.300 -0.117 0.000 1.044 231 V CB 1.588 33.347 31.823 -0.107 0.000 1.136 231 V HN -0.064 nan 8.190 nan 0.000 0.455 232 D N -1.059 119.236 120.400 -0.174 0.000 2.149 232 D HA 0.157 4.797 4.640 -0.001 0.000 0.206 232 D C -0.340 175.664 176.300 -0.492 0.000 0.967 232 D CA 1.810 55.599 54.000 -0.352 0.000 0.848 232 D CB -0.082 40.488 40.800 -0.384 0.000 0.998 232 D HN 0.631 nan 8.370 nan 0.000 0.474 233 Y N -0.599 119.662 120.300 -0.066 0.000 2.524 233 Y HA 0.426 4.976 4.550 -0.001 0.000 0.344 233 Y C -0.139 175.717 175.900 -0.073 0.000 1.012 233 Y CA -1.342 56.720 58.100 -0.063 0.000 1.068 233 Y CB 1.496 39.927 38.460 -0.048 0.000 1.249 233 Y HN -0.406 nan 8.280 nan 0.000 0.468 234 V N 2.490 122.464 119.914 0.099 0.000 2.479 234 V HA 0.003 4.122 4.120 -0.001 0.000 0.281 234 V C 0.089 176.202 176.094 0.032 0.000 1.031 234 V CA -0.288 62.025 62.300 0.022 0.000 1.038 234 V CB 0.140 31.944 31.823 -0.031 0.000 0.981 234 V HN 0.860 nan 8.190 nan 0.000 0.478 235 C N 8.107 127.414 119.300 0.012 0.000 2.329 235 C HA 0.746 5.205 4.460 -0.001 0.000 0.329 235 C C -0.005 174.967 174.990 -0.030 0.000 1.275 235 C CA -0.836 58.175 59.018 -0.011 0.000 1.726 235 C CB -0.324 27.410 27.740 -0.010 0.000 2.291 235 C HN 0.862 nan 8.230 nan 0.000 0.514 236 I N 4.143 124.638 120.570 -0.124 0.000 2.474 236 I HA 0.563 4.733 4.170 -0.001 0.000 0.294 236 I C -0.257 175.780 176.117 -0.132 0.000 1.005 236 I CA -0.397 60.751 61.300 -0.255 0.000 1.113 236 I CB 1.420 38.986 38.000 -0.722 0.000 1.289 236 I HN 0.741 nan 8.210 nan 0.000 0.436 237 N N 2.660 121.339 118.700 -0.036 0.000 2.780 237 N HA -0.268 4.472 4.740 -0.001 0.000 0.247 237 N C -0.678 174.881 175.510 0.081 0.000 1.076 237 N CA 0.527 53.600 53.050 0.037 0.000 0.688 237 N CB -1.459 37.035 38.487 0.012 0.000 0.957 237 N HN 0.843 nan 8.380 nan 0.000 0.551 238 Y N 1.468 121.755 120.300 -0.022 0.000 2.729 238 Y HA 0.267 4.816 4.550 -0.001 0.000 0.331 238 Y C 1.493 177.389 175.900 -0.007 0.000 1.208 238 Y CA 1.347 59.439 58.100 -0.013 0.000 1.521 238 Y CB -0.252 38.206 38.460 -0.005 0.000 1.233 238 Y HN 0.472 nan 8.280 nan 0.000 0.539 239 G N 4.366 112.937 108.800 -0.382 0.000 2.212 239 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.255 239 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.255 239 G C -0.226 174.574 174.900 -0.166 0.000 1.062 239 G CA 0.157 45.025 45.100 -0.386 0.000 0.815 239 G HN 0.626 nan 8.290 nan 0.000 0.497 240 K N -1.078 119.269 120.400 -0.089 0.000 2.477 240 K HA 0.457 4.777 4.320 -0.001 0.000 0.255 240 K C -2.063 174.519 176.600 -0.029 0.000 0.952 240 K CA -2.199 54.061 56.287 -0.045 0.000 0.826 240 K CB 2.635 35.126 32.500 -0.016 0.000 1.331 240 K HN -0.181 nan 8.250 nan 0.000 0.437 241 P HA -0.193 nan 4.420 nan 0.000 0.222 241 P C -0.035 177.262 177.300 -0.005 0.000 1.142 241 P CA 1.320 64.411 63.100 -0.014 0.000 0.788 241 P CB 0.136 31.830 31.700 -0.010 0.000 0.767 242 D N -1.920 118.480 120.400 0.001 0.000 2.462 242 D HA 0.007 4.647 4.640 -0.001 0.000 0.221 242 D C 0.191 176.490 176.300 -0.001 0.000 1.173 242 D CA -0.204 53.801 54.000 0.009 0.000 0.831 242 D CB -0.514 40.301 40.800 0.026 0.000 1.001 242 D HN 0.175 nan 8.370 nan 0.000 0.499 243 E N 1.607 121.804 120.200 -0.005 0.000 2.417 243 E HA 0.029 4.379 4.350 -0.001 0.000 0.261 243 E C -0.576 176.012 176.600 -0.019 0.000 1.000 243 E CA 0.116 56.514 56.400 -0.004 0.000 0.919 243 E CB 0.601 30.312 29.700 0.018 0.000 0.955 243 E HN 0.057 nan 8.360 nan 0.000 0.455 244 K N 3.985 124.354 120.400 -0.052 0.000 2.427 244 K HA 0.200 4.520 4.320 -0.001 0.000 0.252 244 K C -1.188 175.356 176.600 -0.093 0.000 0.931 244 K CA -0.618 55.627 56.287 -0.070 0.000 0.793 244 K CB 1.473 33.931 32.500 -0.069 0.000 1.211 244 K HN 0.495 nan 8.250 nan 0.000 0.426 245 Q N 4.401 124.141 119.800 -0.101 0.000 2.400 245 Q HA 0.291 4.631 4.340 -0.001 0.000 0.255 245 Q C -0.597 175.296 176.000 -0.179 0.000 1.008 245 Q CA -0.581 55.155 55.803 -0.112 0.000 0.841 245 Q CB 1.226 29.889 28.738 -0.124 0.000 1.220 245 Q HN 0.465 nan 8.270 nan 0.000 0.474 246 L N 2.450 123.613 121.223 -0.101 0.000 2.513 246 L HA 0.019 4.359 4.340 -0.001 0.000 0.272 246 L C 1.444 178.297 176.870 -0.028 0.000 1.187 246 L CA 0.179 54.982 54.840 -0.062 0.000 0.895 246 L CB 0.055 42.095 42.059 -0.032 0.000 1.147 246 L HN 0.787 nan 8.230 nan 0.000 0.483 247 T N -0.325 114.193 114.554 -0.061 0.000 3.587 247 T HA 0.095 4.445 4.350 -0.001 0.000 0.221 247 T C 0.562 175.312 174.700 0.083 0.000 0.921 247 T CA -0.228 61.876 62.100 0.007 0.000 1.426 247 T CB -0.011 68.791 68.868 -0.110 0.000 1.340 247 T HN 0.454 nan 8.240 nan 0.000 0.423 248 N N 1.931 120.661 118.700 0.050 0.000 2.501 248 N HA 0.574 5.314 4.740 -0.001 0.000 0.245 248 N C -0.768 174.780 175.510 0.064 0.000 0.974 248 N CA -0.612 52.472 53.050 0.057 0.000 0.941 248 N CB 1.984 40.498 38.487 0.045 0.000 1.122 248 N HN 0.625 nan 8.380 nan 0.000 0.507 249 V N -0.912 119.047 119.914 0.075 0.000 3.046 249 V HA 0.826 4.946 4.120 -0.001 0.000 0.316 249 V C 0.339 176.479 176.094 0.076 0.000 1.104 249 V CA -0.920 61.439 62.300 0.099 0.000 1.006 249 V CB 1.606 33.522 31.823 0.155 0.000 1.058 249 V HN 0.589 nan 8.190 nan 0.000 0.440 250 T N -1.411 113.189 114.554 0.076 0.000 2.950 250 T HA 0.567 4.916 4.350 -0.001 0.000 0.288 250 T C 0.925 175.664 174.700 0.064 0.000 1.035 250 T CA -0.110 62.021 62.100 0.053 0.000 1.028 250 T CB 1.561 70.450 68.868 0.034 0.000 1.109 250 T HN 0.582 nan 8.240 nan 0.000 0.514 251 V N 1.450 121.392 119.914 0.047 0.000 2.332 251 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 251 V C 3.135 179.264 176.094 0.059 0.000 1.055 251 V CA 2.474 64.806 62.300 0.053 0.000 1.038 251 V CB -1.625 30.219 31.823 0.035 0.000 0.651 251 V HN 1.085 nan 8.190 nan 0.000 0.450 252 A N -0.292 122.550 122.820 0.038 0.000 1.908 252 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 252 A C 2.175 179.769 177.584 0.016 0.000 1.181 252 A CA 2.144 54.195 52.037 0.023 0.000 0.627 252 A CB -0.494 18.509 19.000 0.006 0.000 0.818 252 A HN 0.665 nan 8.150 nan 0.000 0.445 253 E N -0.239 119.975 120.200 0.022 0.000 2.072 253 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 253 E C 1.991 178.638 176.600 0.077 0.000 0.985 253 E CA 1.139 57.523 56.400 -0.027 0.000 0.801 253 E CB -0.315 29.405 29.700 0.033 0.000 0.750 253 E HN 0.634 nan 8.360 nan 0.000 0.452 254 L N 1.231 122.601 121.223 0.246 0.000 2.046 254 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 254 L C 2.435 179.517 176.870 0.354 0.000 1.077 254 L CA 0.917 56.006 54.840 0.415 0.000 0.747 254 L CB -0.355 41.848 42.059 0.240 0.000 0.896 254 L HN 0.084 nan 8.230 nan 0.000 0.432 255 E N -0.039 120.275 120.200 0.190 0.000 2.153 255 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 255 E C 1.955 178.625 176.600 0.116 0.000 0.988 255 E CA 1.018 57.506 56.400 0.146 0.000 0.811 255 E CB 0.000 29.751 29.700 0.085 0.000 0.746 255 E HN 0.544 nan 8.360 nan 0.000 0.466 256 E N -0.261 119.973 120.200 0.056 0.000 2.072 256 E HA -0.170 4.180 4.350 -0.001 0.000 0.190 256 E C 1.732 178.341 176.600 0.015 0.000 0.982 256 E CA 0.675 57.057 56.400 -0.031 0.000 0.803 256 E CB -0.014 29.591 29.700 -0.160 0.000 0.755 256 E HN 0.190 nan 8.360 nan 0.000 0.453 257 Y N 1.119 121.507 120.300 0.146 0.000 2.145 257 Y HA -0.162 4.388 4.550 -0.001 0.000 0.286 257 Y C 2.407 178.342 175.900 0.058 0.000 1.145 257 Y CA 1.584 59.789 58.100 0.174 0.000 1.148 257 Y CB -0.424 38.167 38.460 0.217 0.000 0.981 257 Y HN -0.019 nan 8.280 nan 0.000 0.507 258 K N 0.128 120.735 120.400 0.345 0.000 2.152 258 K HA -0.314 4.005 4.320 -0.001 0.000 0.206 258 K C 2.136 178.788 176.600 0.087 0.000 1.048 258 K CA 1.799 58.232 56.287 0.244 0.000 0.933 258 K CB -0.104 32.598 32.500 0.337 0.000 0.721 258 K HN 0.216 nan 8.250 nan 0.000 0.447 259 Q N 0.206 120.050 119.800 0.073 0.000 2.119 259 Q HA -0.042 4.298 4.340 -0.001 0.000 0.201 259 Q C 1.707 177.683 176.000 -0.040 0.000 0.972 259 Q CA 1.766 57.579 55.803 0.017 0.000 0.847 259 Q CB -0.210 28.537 28.738 0.014 0.000 0.903 259 Q HN 0.428 nan 8.270 nan 0.000 0.433 260 A N -1.112 121.663 122.820 -0.076 0.000 2.015 260 A HA 0.237 4.556 4.320 -0.001 0.000 0.219 260 A C 1.534 178.934 177.584 -0.307 0.000 1.163 260 A CA 1.258 53.183 52.037 -0.187 0.000 0.646 260 A CB -0.485 18.385 19.000 -0.217 0.000 0.806 260 A HN 0.661 nan 8.150 nan 0.000 0.448 261 G N -2.176 106.447 108.800 -0.295 0.000 2.148 261 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.157 261 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.157 261 G C -0.025 174.683 174.900 -0.320 0.000 1.012 261 G CA 0.040 44.990 45.100 -0.249 0.000 0.677 261 G HN 0.607 nan 8.290 nan 0.000 0.506 262 H N -0.525 118.361 119.070 -0.306 0.000 2.534 262 H HA 0.630 5.186 4.556 -0.001 0.000 0.364 262 H C 1.051 176.051 175.328 -0.547 0.000 1.328 262 H CA 0.430 56.120 56.048 -0.598 0.000 1.415 262 H CB 0.111 29.193 29.762 -1.132 0.000 1.573 262 H HN 0.520 nan 8.280 nan 0.000 0.601 263 F N -2.592 117.451 119.950 0.155 0.000 2.132 263 F HA -0.117 4.410 4.527 -0.001 0.000 0.497 263 F C 0.378 176.210 175.800 0.053 0.000 1.263 263 F CA -0.482 57.561 58.000 0.072 0.000 1.599 263 F CB -1.728 37.311 39.000 0.066 0.000 2.555 263 F HN 0.681 nan 8.300 nan 0.000 0.725 264 A N 4.780 127.724 122.820 0.207 0.000 2.492 264 A HA 0.526 4.845 4.320 -0.001 0.000 0.254 264 A C -1.254 176.394 177.584 0.108 0.000 1.091 264 A CA -0.822 51.286 52.037 0.118 0.000 0.768 264 A CB 0.147 19.195 19.000 0.079 0.000 1.028 264 A HN 0.539 nan 8.150 nan 0.000 0.498 265 P HA -0.152 nan 4.420 nan 0.000 0.216 265 P C 1.130 178.465 177.300 0.058 0.000 1.154 265 P CA 2.044 65.187 63.100 0.071 0.000 0.865 265 P CB 0.244 31.973 31.700 0.048 0.000 0.789 266 G N -2.292 106.534 108.800 0.043 0.000 3.820 266 G HA2 0.299 4.259 3.960 -0.001 0.000 0.293 266 G HA3 0.299 4.259 3.960 -0.001 0.000 0.293 266 G C 0.547 175.463 174.900 0.027 0.000 1.152 266 G CA 0.533 45.651 45.100 0.031 0.000 0.921 266 G HN 0.373 nan 8.290 nan 0.000 0.544 267 S N -1.313 114.406 115.700 0.031 0.000 5.776 267 S HA 0.087 4.557 4.470 -0.001 0.000 0.126 267 S C 1.578 176.175 174.600 -0.004 0.000 1.108 267 S CA 0.578 58.785 58.200 0.012 0.000 1.418 267 S CB -0.206 63.002 63.200 0.014 0.000 2.040 267 S HN 0.051 nan 8.310 nan 0.000 0.591 268 M N 1.642 121.254 119.600 0.020 0.000 2.287 268 M HA 0.459 4.939 4.480 -0.001 0.000 0.266 268 M C 1.845 178.121 176.300 -0.040 0.000 1.079 268 M CA 0.926 56.218 55.300 -0.013 0.000 1.146 268 M CB -0.868 31.766 32.600 0.057 0.000 1.374 268 M HN 0.456 nan 8.290 nan 0.000 0.435 269 L N 0.867 122.130 121.223 0.068 0.000 2.013 269 L HA -0.082 4.258 4.340 -0.001 0.000 0.212 269 L C -0.994 175.897 176.870 0.036 0.000 1.073 269 L CA 2.330 57.223 54.840 0.089 0.000 0.753 269 L CB -1.864 40.286 42.059 0.152 0.000 0.890 269 L HN 0.172 nan 8.230 nan 0.000 0.432 270 P HA -0.162 nan 4.420 nan 0.000 0.217 270 P C 1.345 178.555 177.300 -0.151 0.000 1.150 270 P CA 1.677 64.821 63.100 0.074 0.000 0.832 270 P CB -0.025 31.737 31.700 0.102 0.000 0.787 271 K N -0.781 119.511 120.400 -0.181 0.000 2.057 271 K HA -0.085 4.235 4.320 -0.001 0.000 0.207 271 K C 1.975 178.443 176.600 -0.220 0.000 1.049 271 K CA 1.127 57.269 56.287 -0.242 0.000 0.931 271 K CB -0.574 31.811 32.500 -0.193 0.000 0.714 271 K HN 0.078 nan 8.250 nan 0.000 0.440 272 I N 1.786 122.224 120.570 -0.220 0.000 2.226 272 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 272 I C 2.163 178.220 176.117 -0.100 0.000 1.100 272 I CA 1.504 62.657 61.300 -0.245 0.000 1.374 272 I CB -0.887 36.852 38.000 -0.434 0.000 1.057 272 I HN 0.197 nan 8.210 nan 0.000 0.413 273 E N 0.951 121.140 120.200 -0.019 0.000 2.077 273 E HA -0.130 4.220 4.350 -0.001 0.000 0.193 273 E C 2.334 179.004 176.600 0.118 0.000 0.989 273 E CA 1.387 57.850 56.400 0.105 0.000 0.800 273 E CB -0.275 29.573 29.700 0.247 0.000 0.746 273 E HN 0.453 nan 8.360 nan 0.000 0.452 274 A N 1.484 124.267 122.820 -0.062 0.000 1.902 274 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 274 A C 2.425 179.996 177.584 -0.021 0.000 1.181 274 A CA 2.115 54.059 52.037 -0.155 0.000 0.623 274 A CB -0.587 18.057 19.000 -0.593 0.000 0.818 274 A HN 0.267 nan 8.150 nan 0.000 0.443 275 A N 0.047 122.837 122.820 -0.049 0.000 1.902 275 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 275 A C 2.009 179.642 177.584 0.082 0.000 1.181 275 A CA 1.632 53.680 52.037 0.018 0.000 0.623 275 A CB -0.489 18.489 19.000 -0.036 0.000 0.818 275 A HN 0.409 nan 8.150 nan 0.000 0.443 276 I N -0.153 120.451 120.570 0.057 0.000 2.179 276 I HA -0.264 3.905 4.170 -0.001 0.000 0.242 276 I C 2.623 178.791 176.117 0.085 0.000 1.088 276 I CA 1.879 63.218 61.300 0.065 0.000 1.357 276 I CB -1.620 36.418 38.000 0.064 0.000 1.051 276 I HN 0.533 nan 8.210 nan 0.000 0.409 277 Q N 0.008 119.881 119.800 0.121 0.000 2.112 277 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 277 Q C 2.342 178.432 176.000 0.150 0.000 0.987 277 Q CA 1.938 57.823 55.803 0.136 0.000 0.858 277 Q CB -0.233 28.619 28.738 0.191 0.000 0.905 277 Q HN 0.391 nan 8.270 nan 0.000 0.420 278 F N -0.088 119.874 119.950 0.020 0.000 2.113 278 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 278 F C 1.900 177.702 175.800 0.003 0.000 1.103 278 F CA 1.096 59.100 58.000 0.007 0.000 1.248 278 F CB -0.383 38.610 39.000 -0.012 0.000 0.999 278 F HN -0.113 nan 8.300 nan 0.000 0.475 279 V N 0.386 120.249 119.914 -0.085 0.000 2.490 279 V HA -0.260 3.860 4.120 -0.001 0.000 0.250 279 V C 2.037 178.035 176.094 -0.160 0.000 1.061 279 V CA 2.183 64.377 62.300 -0.177 0.000 1.064 279 V CB -0.699 31.101 31.823 -0.037 0.000 0.670 279 V HN 0.353 nan 8.190 nan 0.000 0.461 280 E N 0.441 120.590 120.200 -0.084 0.000 2.371 280 E HA -0.088 4.261 4.350 -0.001 0.000 0.194 280 E C 2.318 178.872 176.600 -0.077 0.000 1.012 280 E CA 1.011 57.375 56.400 -0.060 0.000 0.860 280 E CB -0.082 29.610 29.700 -0.013 0.000 0.811 280 E HN 0.766 nan 8.360 nan 0.000 0.502 281 S N 0.297 115.931 115.700 -0.111 0.000 2.368 281 S HA -0.125 4.345 4.470 -0.001 0.000 0.225 281 S C 1.079 175.609 174.600 -0.117 0.000 1.030 281 S CA 0.808 58.953 58.200 -0.092 0.000 0.999 281 S CB 0.134 63.290 63.200 -0.074 0.000 0.844 281 S HN 0.008 nan 8.310 nan 0.000 0.459 282 Q N 0.520 120.201 119.800 -0.198 0.000 2.462 282 Q HA 0.568 4.907 4.340 -0.001 0.000 0.285 282 Q C -3.195 172.708 176.000 -0.163 0.000 1.035 282 Q CA -2.011 53.699 55.803 -0.155 0.000 0.799 282 Q CB 1.696 30.343 28.738 -0.151 0.000 1.452 282 Q HN 0.145 nan 8.270 nan 0.000 0.404 283 P HA 0.219 nan 4.420 nan 0.000 0.274 283 P C -0.518 176.727 177.300 -0.091 0.000 1.231 283 P CA -0.035 63.014 63.100 -0.085 0.000 0.790 283 P CB 0.454 32.122 31.700 -0.053 0.000 0.951 284 N N -0.960 117.694 118.700 -0.076 0.000 2.776 284 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 284 N C -0.527 174.937 175.510 -0.076 0.000 1.111 284 N CA 1.068 54.084 53.050 -0.058 0.000 0.711 284 N CB -0.909 37.557 38.487 -0.035 0.000 1.065 284 N HN 0.423 nan 8.380 nan 0.000 0.556 285 K N 1.302 121.615 120.400 -0.145 0.000 2.156 285 K HA 0.413 4.732 4.320 -0.001 0.000 0.254 285 K C 0.750 177.302 176.600 -0.080 0.000 0.950 285 K CA -0.368 55.799 56.287 -0.201 0.000 0.849 285 K CB 1.822 33.918 32.500 -0.673 0.000 1.100 285 K HN 0.387 nan 8.250 nan 0.000 0.434 286 Q N -0.261 119.597 119.800 0.096 0.000 2.397 286 Q HA 0.815 5.155 4.340 -0.001 0.000 0.275 286 Q C -1.371 174.781 176.000 0.254 0.000 1.090 286 Q CA -1.242 54.637 55.803 0.127 0.000 0.809 286 Q CB 2.231 31.012 28.738 0.072 0.000 1.362 286 Q HN 0.461 nan 8.270 nan 0.000 0.431 287 A N 3.139 126.059 122.820 0.167 0.000 2.330 287 A HA 0.707 5.027 4.320 -0.001 0.000 0.313 287 A C -0.967 176.631 177.584 0.024 0.000 1.124 287 A CA -0.818 51.289 52.037 0.117 0.000 0.774 287 A CB 0.837 19.916 19.000 0.133 0.000 1.198 287 A HN 0.746 nan 8.150 nan 0.000 0.465 288 I N 3.040 123.595 120.570 -0.025 0.000 2.406 288 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 288 I C -0.773 175.296 176.117 -0.079 0.000 0.999 288 I CA -0.266 61.006 61.300 -0.046 0.000 1.124 288 I CB 1.721 39.687 38.000 -0.057 0.000 1.289 288 I HN 0.500 nan 8.210 nan 0.000 0.441 289 I N 5.821 126.343 120.570 -0.080 0.000 2.359 289 I HA 0.432 4.601 4.170 -0.001 0.000 0.284 289 I C 0.049 176.094 176.117 -0.119 0.000 1.018 289 I CA 0.047 61.284 61.300 -0.104 0.000 1.173 289 I CB 1.583 39.518 38.000 -0.109 0.000 1.326 289 I HN 0.594 nan 8.210 nan 0.000 0.462 290 T N 3.042 117.512 114.554 -0.139 0.000 2.648 290 T HA 0.425 4.775 4.350 -0.001 0.000 0.304 290 T C -0.702 173.899 174.700 -0.166 0.000 1.312 290 T CA -0.418 61.575 62.100 -0.180 0.000 1.023 290 T CB 1.562 70.306 68.868 -0.207 0.000 1.612 290 T HN 0.554 nan 8.240 nan 0.000 0.487 291 S N 0.833 116.418 115.700 -0.192 0.000 2.672 291 S HA 0.490 4.960 4.470 -0.001 0.000 0.276 291 S C 1.146 175.620 174.600 -0.210 0.000 1.207 291 S CA -0.661 57.429 58.200 -0.182 0.000 1.002 291 S CB 1.057 64.143 63.200 -0.190 0.000 0.998 291 S HN 0.605 nan 8.310 nan 0.000 0.542 292 L N 1.177 122.272 121.223 -0.214 0.000 2.083 292 L HA 0.044 4.384 4.340 -0.001 0.000 0.209 292 L C 2.212 178.728 176.870 -0.589 0.000 1.083 292 L CA 1.895 56.578 54.840 -0.262 0.000 0.752 292 L CB -1.287 40.687 42.059 -0.142 0.000 0.899 292 L HN 0.850 nan 8.230 nan 0.000 0.433 293 E N -0.580 119.226 120.200 -0.656 0.000 2.110 293 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 293 E C 1.977 178.271 176.600 -0.510 0.000 0.988 293 E CA 1.162 57.050 56.400 -0.854 0.000 0.804 293 E CB -0.374 29.057 29.700 -0.447 0.000 0.745 293 E HN 0.443 nan 8.360 nan 0.000 0.458 294 N N 0.317 118.819 118.700 -0.331 0.000 2.166 294 N HA -0.096 4.644 4.740 -0.001 0.000 0.186 294 N C 1.766 177.179 175.510 -0.161 0.000 1.019 294 N CA 0.765 53.682 53.050 -0.222 0.000 0.856 294 N CB -0.148 38.208 38.487 -0.218 0.000 0.993 294 N HN 0.191 nan 8.380 nan 0.000 0.426 295 L N 0.250 121.372 121.223 -0.169 0.000 2.046 295 L HA -0.093 4.247 4.340 -0.001 0.000 0.208 295 L C 2.146 179.052 176.870 0.060 0.000 1.077 295 L CA 1.259 56.070 54.840 -0.048 0.000 0.747 295 L CB -0.723 41.311 42.059 -0.042 0.000 0.896 295 L HN 0.202 nan 8.230 nan 0.000 0.432 296 G N -1.929 106.832 108.800 -0.064 0.000 2.776 296 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.209 296 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.209 296 G C 1.239 175.956 174.900 -0.306 0.000 1.145 296 G CA 0.498 45.619 45.100 0.036 0.000 0.791 296 G HN 0.340 nan 8.290 nan 0.000 0.530 297 S N -0.432 115.183 115.700 -0.142 0.000 2.603 297 S HA 0.288 4.758 4.470 -0.001 0.000 0.232 297 S C 0.705 175.357 174.600 0.087 0.000 1.016 297 S CA -0.584 57.549 58.200 -0.111 0.000 0.976 297 S CB 0.206 63.352 63.200 -0.090 0.000 0.921 297 S HN 0.470 nan 8.310 nan 0.000 0.516 298 M N 2.209 121.938 119.600 0.214 0.000 2.250 298 M HA 0.174 4.654 4.480 -0.001 0.000 0.325 298 M C -0.287 176.169 176.300 0.260 0.000 1.084 298 M CA 0.712 56.134 55.300 0.204 0.000 1.161 298 M CB 0.603 33.306 32.600 0.173 0.000 1.481 298 M HN 0.087 nan 8.290 nan 0.000 0.449 299 S N 3.391 119.176 115.700 0.142 0.000 2.652 299 S HA 0.606 5.076 4.470 -0.001 0.000 0.252 299 S C 0.003 174.645 174.600 0.070 0.000 1.219 299 S CA 0.263 58.522 58.200 0.098 0.000 1.151 299 S CB 0.169 63.420 63.200 0.086 0.000 1.080 299 S HN 1.292 nan 8.310 nan 0.000 0.481 300 G N 5.177 114.004 108.800 0.045 0.000 2.609 300 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.288 300 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.288 300 G C 0.136 175.159 174.900 0.204 0.000 1.211 300 G CA 0.805 45.936 45.100 0.052 0.000 0.963 300 G HN 0.631 nan 8.290 nan 0.000 0.541 301 D N 1.980 122.469 120.400 0.148 0.000 2.407 301 D HA 0.292 4.932 4.640 -0.001 0.000 0.208 301 D C 0.643 176.984 176.300 0.070 0.000 1.083 301 D CA 0.305 54.386 54.000 0.134 0.000 0.844 301 D CB 0.383 41.243 40.800 0.101 0.000 0.967 301 D HN 0.601 nan 8.370 nan 0.000 0.506 302 E N 1.190 121.432 120.200 0.070 0.000 2.290 302 E HA 0.374 4.724 4.350 -0.001 0.000 0.277 302 E C -0.403 176.225 176.600 0.047 0.000 1.035 302 E CA 0.026 56.458 56.400 0.052 0.000 0.873 302 E CB 1.738 31.469 29.700 0.052 0.000 1.029 302 E HN 0.188 nan 8.360 nan 0.000 0.419 303 I N 1.964 122.549 120.570 0.026 0.000 2.827 303 I HA 0.203 4.373 4.170 -0.001 0.000 0.298 303 I C -1.351 174.754 176.117 -0.019 0.000 1.235 303 I CA -1.064 60.236 61.300 0.000 0.000 1.021 303 I CB 1.965 39.951 38.000 -0.022 0.000 1.259 303 I HN 0.204 nan 8.210 nan 0.000 0.427 304 V N 6.836 126.707 119.914 -0.070 0.000 2.320 304 V HA 0.821 4.941 4.120 -0.001 0.000 0.265 304 V C 0.489 176.363 176.094 -0.366 0.000 1.048 304 V CA 0.343 62.556 62.300 -0.146 0.000 0.865 304 V CB -0.096 31.642 31.823 -0.143 0.000 1.043 304 V HN 0.950 nan 8.190 nan 0.000 0.474 305 G N 3.040 111.630 108.800 -0.351 0.000 2.342 305 G HA2 0.370 4.329 3.960 -0.001 0.000 0.297 305 G HA3 0.370 4.329 3.960 -0.001 0.000 0.297 305 G C -0.785 174.109 174.900 -0.009 0.000 1.313 305 G CA -0.629 44.226 45.100 -0.408 0.000 0.830 305 G HN 0.297 nan 8.290 nan 0.000 0.506 306 T N 0.925 115.505 114.554 0.044 0.000 2.737 306 T HA 0.449 4.799 4.350 -0.001 0.000 0.296 306 T C 0.135 174.862 174.700 0.046 0.000 0.922 306 T CA -0.007 62.166 62.100 0.123 0.000 1.079 306 T CB 0.911 69.822 68.868 0.072 0.000 0.892 306 T HN 0.532 nan 8.240 nan 0.000 0.514 307 V N 5.330 125.284 119.914 0.065 0.000 2.350 307 V HA 0.329 4.449 4.120 -0.001 0.000 0.276 307 V C 0.193 176.313 176.094 0.042 0.000 1.028 307 V CA -0.765 61.560 62.300 0.041 0.000 0.860 307 V CB 1.374 33.224 31.823 0.045 0.000 0.990 307 V HN 0.652 nan 8.190 nan 0.000 0.453 308 V N 5.235 125.170 119.914 0.035 0.000 2.427 308 V HA 0.780 4.899 4.120 -0.001 0.000 0.286 308 V C 0.483 176.601 176.094 0.039 0.000 1.034 308 V CA -0.006 62.317 62.300 0.039 0.000 0.893 308 V CB 1.544 33.386 31.823 0.031 0.000 0.982 308 V HN 1.085 nan 8.190 nan 0.000 0.452 309 T N 1.631 116.203 114.554 0.030 0.000 2.598 309 T HA 0.846 5.195 4.350 -0.001 0.000 0.289 309 T C -0.661 174.044 174.700 0.008 0.000 1.056 309 T CA -0.680 61.428 62.100 0.013 0.000 1.088 309 T CB 2.333 71.209 68.868 0.013 0.000 1.519 309 T HN 0.842 nan 8.240 nan 0.000 0.488 310 K N 0.000 120.398 120.400 -0.004 0.000 2.780 310 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 310 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 310 K CB 0.000 32.502 32.500 0.004 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543