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 1pxb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE FANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 2.020 122.453 120.400 0.054 0.000 2.498 2 K HA 0.809 5.129 4.320 0.000 0.000 0.254 2 K C -1.827 174.803 176.600 0.050 0.000 0.933 2 K CA -0.314 56.004 56.287 0.051 0.000 0.806 2 K CB 2.790 35.310 32.500 0.034 0.000 1.301 2 K HN 0.746 nan 8.250 nan 0.000 0.432 3 T N 0.696 115.282 114.554 0.053 0.000 2.778 3 T HA 0.242 4.592 4.350 0.000 0.000 0.293 3 T C -0.051 174.680 174.700 0.051 0.000 1.144 3 T CA -0.340 61.788 62.100 0.046 0.000 1.010 3 T CB 1.925 70.820 68.868 0.046 0.000 1.325 3 T HN 0.701 nan 8.240 nan 0.000 0.515 4 Q N -0.149 119.676 119.800 0.042 0.000 2.063 4 Q HA 0.281 4.621 4.340 0.000 0.000 0.194 4 Q C 0.001 176.091 176.000 0.149 0.000 0.974 4 Q CA 0.768 56.616 55.803 0.074 0.000 0.827 4 Q CB 0.284 28.994 28.738 -0.046 0.000 0.902 4 Q HN 0.376 nan 8.270 nan 0.000 0.462 5 V N 1.534 121.524 119.914 0.126 0.000 2.347 5 V HA 0.443 4.563 4.120 0.000 0.000 0.280 5 V C -0.486 175.669 176.094 0.102 0.000 1.021 5 V CA -0.697 61.707 62.300 0.173 0.000 0.847 5 V CB 1.019 32.944 31.823 0.170 0.000 0.990 5 V HN 0.253 nan 8.190 nan 0.000 0.444 6 A N 6.642 129.521 122.820 0.099 0.000 2.363 6 A HA 0.770 5.091 4.320 0.000 0.000 0.270 6 A C -0.420 177.184 177.584 0.035 0.000 1.121 6 A CA -0.191 51.875 52.037 0.048 0.000 0.800 6 A CB 0.149 19.178 19.000 0.048 0.000 1.052 6 A HN 0.789 nan 8.150 nan 0.000 0.493 7 I N 3.502 124.065 120.570 -0.011 0.000 2.418 7 I HA 0.253 4.423 4.170 0.000 0.000 0.287 7 I C -0.863 175.219 176.117 -0.058 0.000 1.008 7 I CA -0.598 60.692 61.300 -0.018 0.000 1.104 7 I CB 1.687 39.672 38.000 -0.024 0.000 1.264 7 I HN 0.399 nan 8.210 nan 0.000 0.438 8 I N 5.450 125.992 120.570 -0.046 0.000 2.304 8 I HA 0.578 4.748 4.170 0.000 0.000 0.291 8 I C 0.619 176.700 176.117 -0.060 0.000 1.018 8 I CA -0.558 60.700 61.300 -0.070 0.000 1.260 8 I CB 0.156 38.123 38.000 -0.055 0.000 1.390 8 I HN 0.786 nan 8.210 nan 0.000 0.475 9 G N 4.718 113.468 108.800 -0.083 0.000 3.367 9 G HA2 0.204 4.164 3.960 0.000 0.000 0.686 9 G HA3 0.204 4.164 3.960 0.000 0.000 0.686 9 G C -0.336 174.527 174.900 -0.062 0.000 1.146 9 G CA -0.412 44.653 45.100 -0.059 0.000 0.913 9 G HN 0.968 nan 8.290 nan 0.000 0.554 10 A N 1.746 124.530 122.820 -0.061 0.000 3.159 10 A HA 0.782 5.102 4.320 0.000 0.000 0.301 10 A C 1.290 178.901 177.584 0.044 0.000 1.271 10 A CA 0.996 53.012 52.037 -0.034 0.000 0.998 10 A CB -0.191 18.747 19.000 -0.103 0.000 1.101 10 A HN 2.059 nan 8.150 nan 0.000 0.610 11 G N 0.085 108.907 108.800 0.038 0.000 2.543 11 G HA2 0.474 4.434 3.960 0.000 0.000 0.290 11 G HA3 0.474 4.434 3.960 0.000 0.000 0.290 11 G C -0.854 174.071 174.900 0.041 0.000 1.310 11 G CA -1.081 44.051 45.100 0.053 0.000 1.025 11 G HN 0.130 nan 8.290 nan 0.000 0.502 12 P HA -0.177 nan 4.420 nan 0.000 0.215 12 P C 1.994 179.315 177.300 0.034 0.000 1.163 12 P CA 1.990 65.114 63.100 0.039 0.000 0.894 12 P CB -0.079 31.647 31.700 0.043 0.000 0.791 13 S N 0.312 116.033 115.700 0.035 0.000 2.369 13 S HA -0.174 4.296 4.470 0.000 0.000 0.225 13 S C 2.387 177.000 174.600 0.022 0.000 1.043 13 S CA 1.925 60.145 58.200 0.034 0.000 1.074 13 S CB -1.666 61.554 63.200 0.033 0.000 0.962 13 S HN 0.384 nan 8.310 nan 0.000 0.433 14 G N 1.330 110.136 108.800 0.011 0.000 2.421 14 G HA2 -0.111 3.849 3.960 0.000 0.000 0.216 14 G HA3 -0.111 3.849 3.960 0.000 0.000 0.216 14 G C 1.395 176.289 174.900 -0.010 0.000 1.171 14 G CA 0.700 45.797 45.100 -0.005 0.000 0.775 14 G HN 0.422 nan 8.290 nan 0.000 0.543 15 L N -0.410 120.810 121.223 -0.004 0.000 2.046 15 L HA -0.022 4.318 4.340 0.000 0.000 0.208 15 L C 2.686 179.552 176.870 -0.006 0.000 1.077 15 L CA 0.587 55.425 54.840 -0.004 0.000 0.747 15 L CB -0.334 41.734 42.059 0.015 0.000 0.896 15 L HN 0.241 nan 8.230 nan 0.000 0.432 16 L N -0.580 120.643 121.223 0.001 0.000 2.072 16 L HA -0.152 4.188 4.340 0.000 0.000 0.205 16 L C 2.259 179.108 176.870 -0.036 0.000 1.079 16 L CA 1.366 56.197 54.840 -0.013 0.000 0.752 16 L CB -0.400 41.662 42.059 0.004 0.000 0.906 16 L HN 0.097 nan 8.230 nan 0.000 0.436 17 L N -0.038 121.177 121.223 -0.013 0.000 2.012 17 L HA -0.052 4.288 4.340 0.000 0.000 0.210 17 L C 2.333 179.200 176.870 -0.005 0.000 1.073 17 L CA 2.202 57.038 54.840 -0.006 0.000 0.748 17 L CB -1.460 40.611 42.059 0.021 0.000 0.891 17 L HN 0.305 nan 8.230 nan 0.000 0.431 18 G N -1.492 107.306 108.800 -0.003 0.000 2.440 18 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 18 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 18 G C 1.508 176.412 174.900 0.007 0.000 1.154 18 G CA 0.944 46.045 45.100 0.002 0.000 0.767 18 G HN 0.473 nan 8.290 nan 0.000 0.552 19 Q N 0.118 119.906 119.800 -0.018 0.000 2.020 19 Q HA 0.064 4.405 4.340 0.000 0.000 0.202 19 Q C 2.604 178.587 176.000 -0.030 0.000 0.982 19 Q CA 1.087 56.881 55.803 -0.015 0.000 0.838 19 Q CB -0.511 28.208 28.738 -0.031 0.000 0.899 19 Q HN 0.498 nan 8.270 nan 0.000 0.423 20 L N -0.306 120.831 121.223 -0.143 0.000 2.013 20 L HA -0.257 4.083 4.340 0.000 0.000 0.212 20 L C 2.371 179.175 176.870 -0.111 0.000 1.073 20 L CA 1.312 55.947 54.840 -0.341 0.000 0.753 20 L CB -0.592 41.016 42.059 -0.752 0.000 0.890 20 L HN 0.312 nan 8.230 nan 0.000 0.432 21 L N -1.321 119.924 121.223 0.036 0.000 2.017 21 L HA -0.285 4.055 4.340 0.000 0.000 0.208 21 L C 2.656 179.589 176.870 0.105 0.000 1.073 21 L CA 1.424 56.359 54.840 0.157 0.000 0.745 21 L CB -0.782 41.347 42.059 0.116 0.000 0.894 21 L HN 0.323 nan 8.230 nan 0.000 0.432 22 H N 0.686 119.759 119.070 0.004 0.000 2.319 22 H HA -0.179 4.377 4.556 0.000 0.000 0.297 22 H C 2.226 177.557 175.328 0.005 0.000 1.097 22 H CA 1.777 57.822 56.048 -0.004 0.000 1.285 22 H CB 0.121 29.877 29.762 -0.011 0.000 1.368 22 H HN 0.071 nan 8.280 nan 0.000 0.495 23 K N -0.460 119.976 120.400 0.061 0.000 2.209 23 K HA -0.047 4.273 4.320 0.000 0.000 0.204 23 K C 1.936 178.536 176.600 0.000 0.000 1.048 23 K CA 0.874 57.168 56.287 0.011 0.000 0.940 23 K CB 0.026 32.551 32.500 0.041 0.000 0.729 23 K HN 0.386 nan 8.250 nan 0.000 0.451 24 A N 0.004 122.855 122.820 0.051 0.000 2.218 24 A HA 0.215 4.535 4.320 0.000 0.000 0.209 24 A C 1.319 178.887 177.584 -0.025 0.000 1.168 24 A CA 0.874 52.945 52.037 0.057 0.000 0.804 24 A CB 0.076 19.174 19.000 0.164 0.000 0.834 24 A HN 0.386 nan 8.150 nan 0.000 0.482 25 G N -0.904 107.840 108.800 -0.093 0.000 2.159 25 G HA2 -0.175 3.785 3.960 0.000 0.000 0.227 25 G HA3 -0.175 3.785 3.960 0.000 0.000 0.227 25 G C 0.056 174.868 174.900 -0.146 0.000 0.986 25 G CA 0.039 45.055 45.100 -0.141 0.000 0.651 25 G HN 0.430 nan 8.290 nan 0.000 0.523 26 I N 2.736 123.221 120.570 -0.142 0.000 2.281 26 I HA 0.223 4.393 4.170 0.000 0.000 0.293 26 I C -0.254 175.785 176.117 -0.131 0.000 1.085 26 I CA -0.843 60.318 61.300 -0.232 0.000 1.257 26 I CB 0.438 38.287 38.000 -0.253 0.000 1.430 26 I HN -0.006 nan 8.210 nan 0.000 0.489 27 D N 6.046 126.378 120.400 -0.113 0.000 2.423 27 D HA 0.124 4.765 4.640 0.000 0.000 0.238 27 D C -0.237 176.063 176.300 0.000 0.000 1.142 27 D CA 0.433 54.423 54.000 -0.017 0.000 0.884 27 D CB 0.781 41.577 40.800 -0.007 0.000 1.199 27 D HN 0.660 nan 8.370 nan 0.000 0.438 28 N N -1.605 117.118 118.700 0.037 0.000 2.367 28 N HA 0.462 5.202 4.740 0.000 0.000 0.278 28 N C -1.842 173.675 175.510 0.012 0.000 1.117 28 N CA -0.914 52.154 53.050 0.030 0.000 0.867 28 N CB 1.315 39.823 38.487 0.035 0.000 1.649 28 N HN 0.060 nan 8.380 nan 0.000 0.479 29 V N 1.801 121.712 119.914 -0.004 0.000 2.459 29 V HA 0.480 4.600 4.120 0.000 0.000 0.295 29 V C -0.149 175.897 176.094 -0.081 0.000 1.029 29 V CA -0.706 61.569 62.300 -0.041 0.000 0.874 29 V CB 1.290 33.091 31.823 -0.036 0.000 0.985 29 V HN 0.682 nan 8.190 nan 0.000 0.438 30 I N 5.570 126.065 120.570 -0.126 0.000 2.331 30 I HA 0.399 4.569 4.170 0.000 0.000 0.292 30 I C -0.515 175.447 176.117 -0.258 0.000 0.998 30 I CA -0.346 60.851 61.300 -0.172 0.000 1.267 30 I CB 1.329 39.221 38.000 -0.179 0.000 1.386 30 I HN 0.329 nan 8.210 nan 0.000 0.476 31 L N 5.990 127.052 121.223 -0.268 0.000 2.307 31 L HA 0.508 4.848 4.340 0.000 0.000 0.284 31 L C -0.403 176.304 176.870 -0.270 0.000 1.023 31 L CA -0.485 54.154 54.840 -0.336 0.000 0.810 31 L CB 1.561 43.383 42.059 -0.395 0.000 1.231 31 L HN 0.509 nan 8.230 nan 0.000 0.423 32 E N 2.261 122.296 120.200 -0.275 0.000 2.246 32 E HA 0.252 4.602 4.350 0.000 0.000 0.266 32 E C 0.293 176.859 176.600 -0.057 0.000 0.880 32 E CA -0.571 55.728 56.400 -0.169 0.000 0.762 32 E CB 1.675 31.222 29.700 -0.255 0.000 1.180 32 E HN 0.411 nan 8.360 nan 0.000 0.416 33 R N 2.409 122.889 120.500 -0.032 0.000 2.120 33 R HA -0.048 4.292 4.340 0.000 0.000 0.234 33 R C 0.178 176.475 176.300 -0.005 0.000 1.123 33 R CA 1.209 57.296 56.100 -0.021 0.000 0.975 33 R CB 0.286 30.555 30.300 -0.052 0.000 0.866 33 R HN 0.549 nan 8.270 nan 0.000 0.446 34 Q N -0.013 119.799 119.800 0.020 0.000 2.194 34 Q HA 0.157 4.498 4.340 0.000 0.000 0.245 34 Q C -0.151 175.945 176.000 0.160 0.000 0.993 34 Q CA -0.197 55.614 55.803 0.013 0.000 0.930 34 Q CB 1.391 30.088 28.738 -0.069 0.000 1.238 34 Q HN 0.184 nan 8.270 nan 0.000 0.486 35 T N -2.526 112.086 114.554 0.096 0.000 2.868 35 T HA 0.175 4.525 4.350 0.000 0.000 0.292 35 T C -1.822 172.816 174.700 -0.104 0.000 1.028 35 T CA -1.407 60.694 62.100 0.001 0.000 1.059 35 T CB 0.424 69.294 68.868 0.003 0.000 0.991 35 T HN 0.197 nan 8.240 nan 0.000 0.531 36 P HA -0.169 nan 4.420 nan 0.000 0.218 36 P C 1.162 178.394 177.300 -0.114 0.000 1.154 36 P CA 1.326 64.184 63.100 -0.404 0.000 0.872 36 P CB -0.007 31.378 31.700 -0.525 0.000 0.790 37 D N -1.894 118.461 120.400 -0.075 0.000 2.097 37 D HA -0.198 4.443 4.640 0.000 0.000 0.195 37 D C 2.018 178.324 176.300 0.009 0.000 0.989 37 D CA 1.162 55.145 54.000 -0.029 0.000 0.827 37 D CB -0.961 39.825 40.800 -0.023 0.000 0.966 37 D HN 0.215 nan 8.370 nan 0.000 0.456 38 Y N 2.281 122.563 120.300 -0.029 0.000 2.097 38 Y HA -0.261 4.289 4.550 0.000 0.000 0.282 38 Y C 2.446 178.351 175.900 0.009 0.000 1.152 38 Y CA 1.171 59.269 58.100 -0.003 0.000 1.136 38 Y CB -0.406 38.061 38.460 0.011 0.000 0.975 38 Y HN -0.239 nan 8.280 nan 0.000 0.498 39 V N -0.375 119.685 119.914 0.244 0.000 2.332 39 V HA -0.298 3.822 4.120 0.000 0.000 0.248 39 V C 2.174 178.303 176.094 0.059 0.000 1.055 39 V CA 1.680 64.084 62.300 0.174 0.000 1.038 39 V CB -0.793 31.143 31.823 0.188 0.000 0.651 39 V HN 0.326 nan 8.190 nan 0.000 0.450 40 L N 1.009 122.243 121.223 0.017 0.000 2.478 40 L HA 0.123 4.463 4.340 0.000 0.000 0.223 40 L C 2.233 179.071 176.870 -0.054 0.000 1.140 40 L CA 1.629 56.459 54.840 -0.017 0.000 0.842 40 L CB -1.197 40.848 42.059 -0.023 0.000 0.953 40 L HN 0.331 nan 8.230 nan 0.000 0.452 41 G N -1.153 107.588 108.800 -0.097 0.000 2.712 41 G HA2 -0.083 3.877 3.960 0.000 0.000 0.212 41 G HA3 -0.083 3.877 3.960 0.000 0.000 0.212 41 G C 0.904 175.731 174.900 -0.122 0.000 1.142 41 G CA -0.317 44.702 45.100 -0.136 0.000 0.789 41 G HN 0.229 nan 8.290 nan 0.000 0.535 42 R N 0.450 120.896 120.500 -0.090 0.000 2.347 42 R HA 0.262 4.602 4.340 0.000 0.000 0.304 42 R C 0.788 177.069 176.300 -0.030 0.000 1.072 42 R CA -0.602 55.467 56.100 -0.051 0.000 0.980 42 R CB 1.105 31.402 30.300 -0.005 0.000 0.986 42 R HN 0.025 nan 8.270 nan 0.000 0.448 43 I N 2.227 122.785 120.570 -0.021 0.000 2.429 43 I HA -0.086 4.085 4.170 0.000 0.000 0.247 43 I C 1.592 177.720 176.117 0.018 0.000 1.099 43 I CA 0.887 62.179 61.300 -0.013 0.000 1.422 43 I CB -0.610 37.376 38.000 -0.023 0.000 1.112 43 I HN 0.700 nan 8.210 nan 0.000 0.430 44 R N 0.353 120.884 120.500 0.053 0.000 3.657 44 R HA -0.257 4.083 4.340 0.000 0.000 0.533 44 R C 0.773 177.131 176.300 0.097 0.000 0.241 44 R CA 1.373 57.518 56.100 0.075 0.000 1.659 44 R CB -2.043 28.284 30.300 0.045 0.000 0.920 44 R HN 0.388 nan 8.270 nan 0.000 0.599 45 A N 0.413 123.274 122.820 0.068 0.000 2.498 45 A HA 0.400 4.720 4.320 0.000 0.000 0.239 45 A C 1.299 178.921 177.584 0.064 0.000 1.068 45 A CA 0.800 52.881 52.037 0.073 0.000 0.766 45 A CB 0.393 19.425 19.000 0.052 0.000 1.003 45 A HN 0.719 nan 8.150 nan 0.000 0.497 46 G N 0.505 109.358 108.800 0.087 0.000 2.649 46 G HA2 0.383 4.343 3.960 0.000 0.000 0.199 46 G HA3 0.383 4.343 3.960 0.000 0.000 0.199 46 G C -0.016 174.922 174.900 0.064 0.000 1.085 46 G CA 0.324 45.464 45.100 0.065 0.000 0.804 46 G HN 0.666 nan 8.290 nan 0.000 0.671 47 V N 2.291 122.255 119.914 0.084 0.000 2.439 47 V HA 0.549 4.669 4.120 0.000 0.000 0.282 47 V C -0.462 175.663 176.094 0.052 0.000 1.039 47 V CA -0.404 61.940 62.300 0.072 0.000 0.913 47 V CB 1.472 33.365 31.823 0.117 0.000 0.983 47 V HN 0.136 nan 8.190 nan 0.000 0.460 48 L N 4.267 125.519 121.223 0.048 0.000 2.381 48 L HA 0.548 4.888 4.340 0.000 0.000 0.274 48 L C 0.209 177.098 176.870 0.032 0.000 0.988 48 L CA -0.606 54.263 54.840 0.049 0.000 0.824 48 L CB 2.099 44.204 42.059 0.076 0.000 1.263 48 L HN 0.590 nan 8.230 nan 0.000 0.410 49 E N 0.967 121.182 120.200 0.025 0.000 2.422 49 E HA -0.089 4.261 4.350 0.000 0.000 0.260 49 E C 0.321 176.933 176.600 0.019 0.000 1.108 49 E CA -0.084 56.328 56.400 0.020 0.000 0.943 49 E CB 0.971 30.694 29.700 0.037 0.000 0.961 49 E HN 0.419 nan 8.360 nan 0.000 0.443 50 Q N 1.783 121.585 119.800 0.003 0.000 2.226 50 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 50 Q C 1.743 177.709 176.000 -0.058 0.000 0.975 50 Q CA 1.990 57.781 55.803 -0.020 0.000 0.866 50 Q CB -0.429 28.294 28.738 -0.025 0.000 0.915 50 Q HN 0.747 nan 8.270 nan 0.000 0.440 51 G N 0.322 109.078 108.800 -0.073 0.000 2.418 51 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 51 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 51 G C 1.424 176.290 174.900 -0.057 0.000 1.158 51 G CA 0.981 45.962 45.100 -0.199 0.000 0.771 51 G HN 0.477 nan 8.290 nan 0.000 0.545 52 M N 0.550 120.186 119.600 0.061 0.000 2.117 52 M HA 0.015 4.496 4.480 0.000 0.000 0.262 52 M C 2.405 178.722 176.300 0.029 0.000 1.065 52 M CA 1.267 56.611 55.300 0.074 0.000 1.114 52 M CB -0.238 32.412 32.600 0.084 0.000 1.361 52 M HN -0.001 nan 8.290 nan 0.000 0.408 53 V N 0.824 120.742 119.914 0.006 0.000 2.407 53 V HA -0.281 3.840 4.120 0.000 0.000 0.248 53 V C 1.816 177.892 176.094 -0.029 0.000 1.055 53 V CA 2.126 64.418 62.300 -0.013 0.000 1.049 53 V CB -1.081 30.730 31.823 -0.021 0.000 0.662 53 V HN 0.472 nan 8.190 nan 0.000 0.455 54 D N -0.460 119.913 120.400 -0.046 0.000 2.183 54 D HA -0.089 4.551 4.640 0.000 0.000 0.203 54 D C 1.913 178.190 176.300 -0.038 0.000 0.969 54 D CA 0.733 54.700 54.000 -0.054 0.000 0.842 54 D CB -0.101 40.644 40.800 -0.091 0.000 0.957 54 D HN 0.306 nan 8.370 nan 0.000 0.484 55 L N 0.415 121.624 121.223 -0.024 0.000 2.027 55 L HA -0.096 4.244 4.340 0.000 0.000 0.206 55 L C 1.983 178.841 176.870 -0.019 0.000 1.074 55 L CA 1.144 55.980 54.840 -0.007 0.000 0.745 55 L CB -0.616 41.467 42.059 0.040 0.000 0.898 55 L HN -0.052 nan 8.230 nan 0.000 0.433 56 L N -0.382 120.838 121.223 -0.006 0.000 2.079 56 L HA -0.212 4.128 4.340 0.000 0.000 0.210 56 L C 2.741 179.600 176.870 -0.019 0.000 1.081 56 L CA 1.692 56.528 54.840 -0.006 0.000 0.752 56 L CB -1.074 40.991 42.059 0.009 0.000 0.896 56 L HN 0.319 nan 8.230 nan 0.000 0.433 57 R N -0.380 120.105 120.500 -0.024 0.000 2.081 57 R HA -0.191 4.149 4.340 0.000 0.000 0.235 57 R C 2.280 178.567 176.300 -0.022 0.000 1.131 57 R CA 1.515 57.600 56.100 -0.025 0.000 0.960 57 R CB -0.170 30.113 30.300 -0.028 0.000 0.856 57 R HN 0.428 nan 8.270 nan 0.000 0.436 58 E N -0.394 119.791 120.200 -0.025 0.000 2.160 58 E HA -0.186 4.164 4.350 0.000 0.000 0.195 58 E C 1.230 177.805 176.600 -0.043 0.000 0.991 58 E CA 1.227 57.613 56.400 -0.024 0.000 0.810 58 E CB -0.038 29.649 29.700 -0.022 0.000 0.742 58 E HN 0.495 nan 8.360 nan 0.000 0.466 59 A N -0.282 122.504 122.820 -0.057 0.000 2.238 59 A HA 0.237 4.557 4.320 0.000 0.000 0.208 59 A C 1.616 179.186 177.584 -0.023 0.000 1.177 59 A CA 0.864 52.865 52.037 -0.061 0.000 0.804 59 A CB -0.308 18.650 19.000 -0.071 0.000 0.823 59 A HN 0.425 nan 8.150 nan 0.000 0.482 60 G N -1.673 107.118 108.800 -0.014 0.000 2.155 60 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 60 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 60 G C 0.282 175.181 174.900 -0.002 0.000 0.983 60 G CA 0.363 45.461 45.100 -0.004 0.000 0.676 60 G HN 0.958 nan 8.290 nan 0.000 0.528 61 V N 1.425 121.337 119.914 -0.004 0.000 2.611 61 V HA 0.345 4.465 4.120 0.000 0.000 0.286 61 V C 0.525 176.619 176.094 -0.000 0.000 1.118 61 V CA 0.274 62.577 62.300 0.005 0.000 1.334 61 V CB 0.698 32.529 31.823 0.015 0.000 1.555 61 V HN 0.501 nan 8.190 nan 0.000 0.594 62 D N -0.362 120.027 120.400 -0.019 0.000 2.535 62 D HA 0.047 4.688 4.640 0.000 0.000 0.229 62 D C 1.473 177.735 176.300 -0.063 0.000 1.238 62 D CA -0.448 53.522 54.000 -0.051 0.000 0.824 62 D CB 0.319 41.086 40.800 -0.056 0.000 1.045 62 D HN 0.279 nan 8.370 nan 0.000 0.500 63 R N 1.279 121.758 120.500 -0.034 0.000 2.082 63 R HA -0.032 4.308 4.340 0.000 0.000 0.234 63 R C 2.030 178.302 176.300 -0.046 0.000 1.136 63 R CA 1.323 57.404 56.100 -0.030 0.000 0.935 63 R CB 0.144 30.439 30.300 -0.008 0.000 0.842 63 R HN 0.048 nan 8.270 nan 0.000 0.430 64 R N -0.143 120.340 120.500 -0.029 0.000 2.092 64 R HA -0.101 4.239 4.340 0.000 0.000 0.231 64 R C 2.390 178.579 176.300 -0.186 0.000 1.119 64 R CA 1.616 57.701 56.100 -0.024 0.000 0.970 64 R CB -0.301 30.052 30.300 0.087 0.000 0.864 64 R HN 0.341 nan 8.270 nan 0.000 0.440 65 M N 0.396 119.774 119.600 -0.370 0.000 2.117 65 M HA -0.114 4.366 4.480 0.000 0.000 0.262 65 M C 2.123 178.169 176.300 -0.423 0.000 1.065 65 M CA 1.855 56.674 55.300 -0.802 0.000 1.114 65 M CB -0.056 32.145 32.600 -0.665 0.000 1.361 65 M HN 0.221 nan 8.290 nan 0.000 0.408 66 A N 0.070 122.754 122.820 -0.227 0.000 2.067 66 A HA -0.163 4.157 4.320 0.000 0.000 0.219 66 A C 2.113 179.633 177.584 -0.107 0.000 1.158 66 A CA 1.545 53.499 52.037 -0.139 0.000 0.661 66 A CB -0.628 18.319 19.000 -0.088 0.000 0.801 66 A HN 0.621 nan 8.150 nan 0.000 0.452 67 R N -0.477 119.962 120.500 -0.103 0.000 2.052 67 R HA -0.084 4.256 4.340 0.000 0.000 0.226 67 R C 0.942 177.220 176.300 -0.036 0.000 1.145 67 R CA 1.703 57.772 56.100 -0.052 0.000 0.952 67 R CB -0.105 30.178 30.300 -0.028 0.000 0.847 67 R HN 0.373 nan 8.270 nan 0.000 0.431 68 D N -0.434 119.942 120.400 -0.040 0.000 2.355 68 D HA 0.079 4.719 4.640 0.000 0.000 0.206 68 D C 0.483 176.820 176.300 0.061 0.000 1.010 68 D CA 0.549 54.574 54.000 0.042 0.000 0.875 68 D CB -0.083 40.807 40.800 0.150 0.000 0.966 68 D HN 0.325 nan 8.370 nan 0.000 0.512 69 G N 1.133 109.874 108.800 -0.099 0.000 2.491 69 G HA2 0.294 4.254 3.960 0.000 0.000 0.238 69 G HA3 0.294 4.254 3.960 0.000 0.000 0.238 69 G C -0.137 174.783 174.900 0.034 0.000 1.277 69 G CA -0.289 44.796 45.100 -0.024 0.000 0.851 69 G HN -0.011 nan 8.290 nan 0.000 0.573 70 L N 2.553 123.823 121.223 0.077 0.000 2.265 70 L HA 0.244 4.584 4.340 0.000 0.000 0.289 70 L C 0.450 177.399 176.870 0.132 0.000 1.033 70 L CA -0.826 54.083 54.840 0.116 0.000 0.814 70 L CB 0.970 43.154 42.059 0.209 0.000 1.203 70 L HN 0.155 nan 8.230 nan 0.000 0.423 71 V N 4.546 124.543 119.914 0.138 0.000 2.479 71 V HA 0.095 4.215 4.120 0.000 0.000 0.281 71 V C 0.496 176.776 176.094 0.310 0.000 1.031 71 V CA -0.193 62.196 62.300 0.148 0.000 1.038 71 V CB -0.068 31.804 31.823 0.083 0.000 0.981 71 V HN 0.602 nan 8.190 nan 0.000 0.478 72 H N 4.010 123.131 119.070 0.084 0.000 2.458 72 H HA 0.326 4.882 4.556 0.000 0.000 0.330 72 H C 0.173 175.558 175.328 0.096 0.000 1.111 72 H CA -0.616 55.490 56.048 0.097 0.000 1.245 72 H CB 1.987 31.831 29.762 0.136 0.000 1.456 72 H HN 0.676 nan 8.280 nan 0.000 0.488 73 E N 1.917 122.205 120.200 0.146 0.000 2.498 73 E HA 0.191 4.541 4.350 0.000 0.000 0.203 73 E C 0.440 177.094 176.600 0.090 0.000 1.013 73 E CA -0.341 56.121 56.400 0.104 0.000 0.927 73 E CB 1.203 30.938 29.700 0.059 0.000 1.012 73 E HN 0.708 nan 8.360 nan 0.000 0.482 74 G N 0.559 109.417 108.800 0.096 0.000 2.646 74 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 74 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 74 G C -1.158 173.789 174.900 0.077 0.000 1.445 74 G CA -0.587 44.550 45.100 0.062 0.000 0.814 74 G HN 0.032 nan 8.290 nan 0.000 0.495 75 V N -2.349 117.583 119.914 0.030 0.000 3.040 75 V HA 0.846 4.966 4.120 0.000 0.000 0.312 75 V C -0.617 175.523 176.094 0.078 0.000 1.115 75 V CA -1.215 61.129 62.300 0.072 0.000 0.998 75 V CB 1.979 33.813 31.823 0.019 0.000 1.042 75 V HN 0.795 nan 8.190 nan 0.000 0.433 76 E N 1.592 121.877 120.200 0.142 0.000 2.207 76 E HA 0.698 5.048 4.350 0.000 0.000 0.270 76 E C -1.367 175.340 176.600 0.179 0.000 0.927 76 E CA -0.784 55.690 56.400 0.123 0.000 0.799 76 E CB 2.811 32.569 29.700 0.097 0.000 1.172 76 E HN 0.623 nan 8.360 nan 0.000 0.404 77 I N 1.607 122.266 120.570 0.149 0.000 2.466 77 I HA 0.472 4.642 4.170 0.000 0.000 0.289 77 I C -0.658 175.589 176.117 0.216 0.000 1.026 77 I CA -0.819 60.589 61.300 0.181 0.000 1.078 77 I CB 1.848 39.920 38.000 0.119 0.000 1.249 77 I HN 0.463 nan 8.210 nan 0.000 0.429 78 A N 7.196 130.141 122.820 0.209 0.000 2.318 78 A HA 0.904 5.224 4.320 0.000 0.000 0.317 78 A C -1.011 176.742 177.584 0.283 0.000 1.159 78 A CA -0.334 51.818 52.037 0.192 0.000 0.799 78 A CB 0.840 19.890 19.000 0.085 0.000 1.194 78 A HN 0.623 nan 8.150 nan 0.000 0.479 79 F N -0.421 119.535 119.950 0.010 0.000 2.641 79 F HA 0.663 5.190 4.527 0.000 0.000 0.308 79 F C 0.287 176.078 175.800 -0.015 0.000 1.105 79 F CA -0.729 57.268 58.000 -0.006 0.000 0.964 79 F CB 1.229 40.226 39.000 -0.005 0.000 1.294 79 F HN 1.786 nan 8.300 nan 0.000 0.442 80 A N 1.729 124.442 122.820 -0.178 0.000 2.745 80 A HA 0.258 4.578 4.320 0.000 0.000 0.296 80 A C 1.949 179.365 177.584 -0.280 0.000 1.500 80 A CA 1.632 53.511 52.037 -0.263 0.000 0.766 80 A CB -2.224 16.568 19.000 -0.347 0.000 1.030 80 A HN 3.084 nan 8.150 nan 0.000 0.489 81 G N -2.367 106.322 108.800 -0.186 0.000 2.257 81 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 81 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 81 G C 0.152 174.951 174.900 -0.168 0.000 0.984 81 G CA 1.289 46.304 45.100 -0.141 0.000 0.626 81 G HN 1.413 nan 8.290 nan 0.000 0.540 82 Q N -0.208 119.416 119.800 -0.292 0.000 2.230 82 Q HA 0.686 5.026 4.340 0.000 0.000 0.248 82 Q C 0.194 176.116 176.000 -0.130 0.000 0.915 82 Q CA -0.419 55.235 55.803 -0.248 0.000 0.900 82 Q CB 1.021 29.518 28.738 -0.401 0.000 1.229 82 Q HN 0.414 nan 8.270 nan 0.000 0.439 83 R N 1.706 122.180 120.500 -0.043 0.000 2.409 83 R HA 0.433 4.773 4.340 0.000 0.000 0.313 83 R C -0.758 175.573 176.300 0.052 0.000 0.953 83 R CA -0.696 55.419 56.100 0.025 0.000 0.849 83 R CB 1.396 31.705 30.300 0.015 0.000 1.171 83 R HN 0.289 nan 8.270 nan 0.000 0.458 84 R N 2.774 123.338 120.500 0.106 0.000 2.360 84 R HA 0.283 4.623 4.340 0.000 0.000 0.318 84 R C -0.373 175.977 176.300 0.084 0.000 0.950 84 R CA -0.851 55.310 56.100 0.102 0.000 0.837 84 R CB 2.279 32.679 30.300 0.166 0.000 1.165 84 R HN 0.458 nan 8.270 nan 0.000 0.458 85 R N 3.593 124.128 120.500 0.057 0.000 2.340 85 R HA 0.302 4.642 4.340 0.000 0.000 0.300 85 R C -0.393 175.928 176.300 0.035 0.000 1.069 85 R CA -0.285 55.842 56.100 0.045 0.000 0.984 85 R CB 0.550 30.871 30.300 0.034 0.000 1.003 85 R HN 0.528 nan 8.270 nan 0.000 0.459 86 I N 3.888 124.471 120.570 0.023 0.000 2.304 86 I HA 0.064 4.234 4.170 0.000 0.000 0.291 86 I C -0.093 176.032 176.117 0.013 0.000 1.018 86 I CA -0.403 60.904 61.300 0.012 0.000 1.260 86 I CB 1.369 39.361 38.000 -0.012 0.000 1.390 86 I HN 0.538 nan 8.210 nan 0.000 0.475 87 D N 7.358 127.770 120.400 0.019 0.000 2.402 87 D HA 0.132 4.772 4.640 0.000 0.000 0.235 87 D C 0.992 177.310 176.300 0.030 0.000 1.226 87 D CA 0.056 54.071 54.000 0.025 0.000 0.918 87 D CB 0.884 41.697 40.800 0.021 0.000 1.043 87 D HN 0.460 nan 8.370 nan 0.000 0.506 88 L N 3.341 124.589 121.223 0.043 0.000 2.046 88 L HA -0.146 4.195 4.340 0.000 0.000 0.208 88 L C 2.511 179.414 176.870 0.056 0.000 1.077 88 L CA 0.935 55.812 54.840 0.062 0.000 0.747 88 L CB -0.259 41.866 42.059 0.109 0.000 0.896 88 L HN 0.352 nan 8.230 nan 0.000 0.432 89 K N -0.077 120.355 120.400 0.053 0.000 2.002 89 K HA -0.194 4.126 4.320 0.000 0.000 0.209 89 K C 2.492 179.109 176.600 0.029 0.000 1.048 89 K CA 1.185 57.496 56.287 0.041 0.000 0.930 89 K CB -0.041 32.482 32.500 0.039 0.000 0.714 89 K HN 0.060 nan 8.250 nan 0.000 0.438 90 R N 0.521 121.035 120.500 0.025 0.000 2.083 90 R HA -0.118 4.222 4.340 0.000 0.000 0.237 90 R C 2.067 178.377 176.300 0.016 0.000 1.137 90 R CA 1.193 57.303 56.100 0.018 0.000 0.951 90 R CB -0.384 29.925 30.300 0.016 0.000 0.851 90 R HN 0.245 nan 8.270 nan 0.000 0.434 91 L N 0.658 121.892 121.223 0.019 0.000 2.395 91 L HA -0.019 4.321 4.340 0.000 0.000 0.218 91 L C 1.943 178.822 176.870 0.015 0.000 1.130 91 L CA 1.356 56.205 54.840 0.015 0.000 0.826 91 L CB -0.692 41.376 42.059 0.016 0.000 0.941 91 L HN 0.223 nan 8.230 nan 0.000 0.451 92 S N -1.888 113.824 115.700 0.020 0.000 2.539 92 S HA 0.292 4.763 4.470 0.000 0.000 0.221 92 S C 1.258 175.865 174.600 0.011 0.000 0.987 92 S CA 0.288 58.497 58.200 0.016 0.000 0.929 92 S CB 0.548 63.763 63.200 0.025 0.000 0.832 92 S HN 0.423 nan 8.310 nan 0.000 0.492 93 G N 0.426 109.234 108.800 0.012 0.000 2.248 93 G HA2 0.236 4.196 3.960 0.000 0.000 0.252 93 G HA3 0.236 4.196 3.960 0.000 0.000 0.252 93 G C 0.988 175.894 174.900 0.010 0.000 1.085 93 G CA 0.205 45.311 45.100 0.009 0.000 0.845 93 G HN 1.791 nan 8.290 nan 0.000 0.494 94 G N -1.354 107.456 108.800 0.016 0.000 2.217 94 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 94 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 94 G C 0.527 175.440 174.900 0.021 0.000 0.990 94 G CA 0.894 46.004 45.100 0.017 0.000 0.627 94 G HN 1.069 nan 8.290 nan 0.000 0.522 95 K N 1.465 121.879 120.400 0.023 0.000 2.355 95 K HA 0.505 4.825 4.320 0.000 0.000 0.270 95 K C 0.915 177.545 176.600 0.051 0.000 1.003 95 K CA 0.847 57.150 56.287 0.027 0.000 0.957 95 K CB 0.692 33.204 32.500 0.021 0.000 0.939 95 K HN 0.467 nan 8.250 nan 0.000 0.482 96 T N -2.361 112.228 114.554 0.058 0.000 2.742 96 T HA 0.650 5.000 4.350 0.000 0.000 0.282 96 T C -0.353 174.412 174.700 0.107 0.000 1.025 96 T CA -0.957 61.198 62.100 0.093 0.000 1.020 96 T CB 1.141 70.061 68.868 0.085 0.000 1.317 96 T HN 0.347 nan 8.240 nan 0.000 0.538 97 V N -2.004 118.000 119.914 0.150 0.000 3.046 97 V HA 0.884 5.004 4.120 0.000 0.000 0.316 97 V C -0.563 175.584 176.094 0.089 0.000 1.104 97 V CA -0.770 61.604 62.300 0.122 0.000 1.006 97 V CB 1.614 33.536 31.823 0.165 0.000 1.058 97 V HN 1.074 nan 8.190 nan 0.000 0.440 98 T N 2.136 116.717 114.554 0.045 0.000 2.786 98 T HA 0.555 4.905 4.350 0.000 0.000 0.283 98 T C -0.431 174.265 174.700 -0.007 0.000 0.992 98 T CA -0.267 61.843 62.100 0.017 0.000 0.954 98 T CB 1.336 70.215 68.868 0.019 0.000 0.934 98 T HN 0.694 nan 8.240 nan 0.000 0.440 99 V N 5.163 125.019 119.914 -0.096 0.000 2.408 99 V HA 0.422 4.542 4.120 0.000 0.000 0.267 99 V C -0.915 175.249 176.094 0.118 0.000 1.047 99 V CA -0.352 61.909 62.300 -0.065 0.000 0.937 99 V CB 0.075 31.736 31.823 -0.271 0.000 0.999 99 V HN 0.818 nan 8.190 nan 0.000 0.472 100 Y N 3.890 124.174 120.300 -0.027 0.000 2.299 100 Y HA 0.569 5.120 4.550 0.000 0.000 0.318 100 Y C 0.394 176.297 175.900 0.005 0.000 1.205 100 Y CA -0.743 57.353 58.100 -0.007 0.000 1.106 100 Y CB 1.251 39.710 38.460 -0.002 0.000 1.246 100 Y HN 0.724 nan 8.280 nan 0.000 0.415 101 G N 3.294 111.909 108.800 -0.309 0.000 2.664 101 G HA2 0.082 4.042 3.960 0.000 0.000 0.242 101 G HA3 0.082 4.042 3.960 0.000 0.000 0.242 101 G C 0.486 175.250 174.900 -0.227 0.000 1.225 101 G CA -0.088 44.886 45.100 -0.210 0.000 0.849 101 G HN 0.844 nan 8.290 nan 0.000 0.581 102 Q N -0.445 119.295 119.800 -0.101 0.000 2.172 102 Q HA -0.103 4.237 4.340 0.000 0.000 0.200 102 Q C 2.481 178.437 176.000 -0.074 0.000 0.964 102 Q CA 1.603 57.370 55.803 -0.060 0.000 0.855 102 Q CB -0.127 28.606 28.738 -0.009 0.000 0.918 102 Q HN 0.660 nan 8.270 nan 0.000 0.444 103 T N 0.745 115.244 114.554 -0.093 0.000 2.720 103 T HA -0.167 4.183 4.350 0.000 0.000 0.268 103 T C 1.317 175.952 174.700 -0.108 0.000 1.037 103 T CA 1.623 63.673 62.100 -0.082 0.000 1.144 103 T CB -0.119 68.698 68.868 -0.085 0.000 0.864 103 T HN 0.301 nan 8.240 nan 0.000 0.444 104 E N 0.561 120.631 120.200 -0.218 0.000 2.028 104 E HA -0.026 4.324 4.350 0.000 0.000 0.190 104 E C 2.426 178.948 176.600 -0.129 0.000 0.984 104 E CA 0.500 56.737 56.400 -0.273 0.000 0.800 104 E CB -0.772 28.494 29.700 -0.723 0.000 0.758 104 E HN 0.209 nan 8.360 nan 0.000 0.448 105 V N 0.863 120.709 119.914 -0.114 0.000 2.278 105 V HA -0.342 3.778 4.120 0.000 0.000 0.251 105 V C 2.173 178.297 176.094 0.049 0.000 1.062 105 V CA 2.370 64.715 62.300 0.076 0.000 1.038 105 V CB -0.985 30.887 31.823 0.082 0.000 0.646 105 V HN 0.347 nan 8.190 nan 0.000 0.447 106 T N -0.670 113.894 114.554 0.016 0.000 2.788 106 T HA -0.215 4.135 4.350 0.000 0.000 0.268 106 T C 2.037 176.757 174.700 0.033 0.000 1.044 106 T CA 1.661 63.778 62.100 0.030 0.000 1.139 106 T CB -0.275 68.608 68.868 0.026 0.000 0.867 106 T HN 0.423 nan 8.240 nan 0.000 0.454 107 R N 0.911 121.421 120.500 0.017 0.000 2.092 107 R HA -0.128 4.212 4.340 0.000 0.000 0.231 107 R C 1.657 177.979 176.300 0.037 0.000 1.119 107 R CA 1.675 57.787 56.100 0.020 0.000 0.970 107 R CB -0.218 30.084 30.300 0.003 0.000 0.864 107 R HN 0.268 nan 8.270 nan 0.000 0.440 108 D N 0.558 120.992 120.400 0.055 0.000 2.144 108 D HA -0.135 4.506 4.640 0.000 0.000 0.200 108 D C 1.934 178.263 176.300 0.048 0.000 0.978 108 D CA 1.039 55.079 54.000 0.066 0.000 0.833 108 D CB -0.072 40.793 40.800 0.107 0.000 0.961 108 D HN 0.270 nan 8.370 nan 0.000 0.470 109 L N -0.296 120.955 121.223 0.047 0.000 2.131 109 L HA 0.018 4.358 4.340 0.000 0.000 0.206 109 L C 2.482 179.371 176.870 0.033 0.000 1.087 109 L CA 0.461 55.321 54.840 0.034 0.000 0.767 109 L CB -0.177 41.901 42.059 0.032 0.000 0.917 109 L HN -0.022 nan 8.230 nan 0.000 0.441 110 M N -0.583 119.045 119.600 0.047 0.000 2.080 110 M HA -0.240 4.240 4.480 0.000 0.000 0.260 110 M C 2.168 178.493 176.300 0.042 0.000 1.068 110 M CA 1.815 57.152 55.300 0.062 0.000 1.109 110 M CB -0.311 32.332 32.600 0.071 0.000 1.342 110 M HN 0.206 nan 8.290 nan 0.000 0.405 111 E N 0.096 120.314 120.200 0.031 0.000 2.051 111 E HA -0.185 4.165 4.350 0.000 0.000 0.192 111 E C 2.036 178.644 176.600 0.014 0.000 0.991 111 E CA 1.334 57.747 56.400 0.021 0.000 0.799 111 E CB -0.146 29.567 29.700 0.022 0.000 0.748 111 E HN 0.514 nan 8.360 nan 0.000 0.449 112 A N 1.210 124.038 122.820 0.013 0.000 1.933 112 A HA -0.193 4.127 4.320 0.000 0.000 0.218 112 A C 2.067 179.639 177.584 -0.020 0.000 1.175 112 A CA 1.409 53.448 52.037 0.003 0.000 0.628 112 A CB -0.387 18.618 19.000 0.008 0.000 0.814 112 A HN 0.064 nan 8.150 nan 0.000 0.444 113 R N -0.652 119.832 120.500 -0.026 0.000 2.115 113 R HA -0.083 4.257 4.340 0.000 0.000 0.226 113 R C 2.188 178.449 176.300 -0.064 0.000 1.100 113 R CA 1.303 57.362 56.100 -0.067 0.000 0.980 113 R CB -0.150 30.125 30.300 -0.043 0.000 0.875 113 R HN 0.649 nan 8.270 nan 0.000 0.445 114 E N 0.083 120.272 120.200 -0.018 0.000 2.046 114 E HA -0.137 4.213 4.350 0.000 0.000 0.190 114 E C 1.764 178.356 176.600 -0.015 0.000 0.982 114 E CA 1.019 57.416 56.400 -0.006 0.000 0.800 114 E CB -0.019 29.692 29.700 0.017 0.000 0.756 114 E HN 0.401 nan 8.360 nan 0.000 0.449 115 A N 0.677 123.491 122.820 -0.010 0.000 1.892 115 A HA -0.230 4.091 4.320 0.000 0.000 0.218 115 A C 2.438 180.018 177.584 -0.007 0.000 1.188 115 A CA 1.682 53.717 52.037 -0.004 0.000 0.631 115 A CB -0.999 18.003 19.000 0.004 0.000 0.822 115 A HN 0.461 nan 8.150 nan 0.000 0.447 116 C N -1.422 117.858 119.300 -0.033 0.000 2.576 116 C HA 0.401 4.861 4.460 0.000 0.000 0.267 116 C C 1.971 176.921 174.990 -0.067 0.000 1.364 116 C CA 0.493 59.493 59.018 -0.028 0.000 1.723 116 C CB -1.351 26.355 27.740 -0.055 0.000 1.778 116 C HN 1.156 nan 8.230 nan 0.000 0.572 117 G N 0.370 109.124 108.800 -0.076 0.000 2.136 117 G HA2 -0.087 3.874 3.960 0.000 0.000 0.242 117 G HA3 -0.087 3.874 3.960 0.000 0.000 0.242 117 G C 0.152 175.006 174.900 -0.077 0.000 0.989 117 G CA 0.300 45.373 45.100 -0.045 0.000 0.682 117 G HN 0.909 nan 8.290 nan 0.000 0.522 118 A N -0.160 122.545 122.820 -0.192 0.000 2.366 118 A HA 0.696 5.016 4.320 0.000 0.000 0.249 118 A C 0.845 178.379 177.584 -0.083 0.000 1.084 118 A CA 0.944 52.868 52.037 -0.189 0.000 0.794 118 A CB 0.364 19.157 19.000 -0.345 0.000 1.034 118 A HN 0.853 nan 8.150 nan 0.000 0.491 119 T N 2.151 116.676 114.554 -0.049 0.000 2.794 119 T HA 0.492 4.842 4.350 0.000 0.000 0.296 119 T C -0.202 174.458 174.700 -0.066 0.000 0.949 119 T CA 0.275 62.355 62.100 -0.034 0.000 1.101 119 T CB 0.375 69.234 68.868 -0.014 0.000 0.905 119 T HN 0.597 nan 8.240 nan 0.000 0.516 120 T N 2.775 117.289 114.554 -0.068 0.000 2.949 120 T HA 0.367 4.717 4.350 0.000 0.000 0.300 120 T C -0.306 174.300 174.700 -0.157 0.000 0.988 120 T CA -0.598 61.404 62.100 -0.163 0.000 0.993 120 T CB 1.132 69.900 68.868 -0.167 0.000 0.984 120 T HN 0.334 nan 8.240 nan 0.000 0.442 121 V N 4.717 124.496 119.914 -0.224 0.000 2.304 121 V HA 0.334 4.454 4.120 0.000 0.000 0.269 121 V C -0.503 175.465 176.094 -0.211 0.000 1.036 121 V CA -0.793 61.428 62.300 -0.132 0.000 0.840 121 V CB -0.592 31.163 31.823 -0.114 0.000 1.036 121 V HN 0.767 nan 8.190 nan 0.000 0.466 122 Y N 2.304 122.596 120.300 -0.013 0.000 2.281 122 Y HA 0.185 4.735 4.550 0.000 0.000 0.337 122 Y C 1.443 177.348 175.900 0.007 0.000 1.304 122 Y CA -0.011 58.084 58.100 -0.008 0.000 1.465 122 Y CB 0.308 38.770 38.460 0.005 0.000 1.350 122 Y HN 0.600 nan 8.280 nan 0.000 0.575 123 Q N -0.767 119.148 119.800 0.192 0.000 2.436 123 Q HA -0.254 4.086 4.340 0.000 0.000 0.264 123 Q C -0.494 175.568 176.000 0.103 0.000 1.093 123 Q CA 0.310 56.180 55.803 0.111 0.000 0.994 123 Q CB -1.242 27.559 28.738 0.105 0.000 1.434 123 Q HN 0.633 nan 8.270 nan 0.000 0.520 124 A N 0.307 123.173 122.820 0.076 0.000 2.475 124 A HA 0.561 4.881 4.320 0.000 0.000 0.293 124 A C 0.595 178.241 177.584 0.103 0.000 1.252 124 A CA 0.600 52.703 52.037 0.111 0.000 0.920 124 A CB 0.128 19.075 19.000 -0.088 0.000 1.125 124 A HN 0.473 nan 8.150 nan 0.000 0.528 125 A N 2.554 125.454 122.820 0.134 0.000 2.304 125 A HA 0.583 4.903 4.320 0.000 0.000 0.271 125 A C 0.655 178.298 177.584 0.099 0.000 1.091 125 A CA -0.276 51.811 52.037 0.083 0.000 0.812 125 A CB -0.126 18.912 19.000 0.063 0.000 1.056 125 A HN 1.000 nan 8.150 nan 0.000 0.489 126 E N -0.781 119.453 120.200 0.057 0.000 2.228 126 E HA -0.136 4.214 4.350 0.000 0.000 0.213 126 E C -0.362 176.290 176.600 0.087 0.000 1.282 126 E CA 0.821 57.255 56.400 0.057 0.000 0.707 126 E CB -1.889 27.843 29.700 0.053 0.000 1.150 126 E HN 0.453 nan 8.360 nan 0.000 0.362 127 V N 1.429 121.385 119.914 0.070 0.000 2.529 127 V HA 0.108 4.228 4.120 0.000 0.000 0.292 127 V C 0.868 176.974 176.094 0.021 0.000 1.028 127 V CA 0.381 62.725 62.300 0.075 0.000 1.074 127 V CB 0.730 32.557 31.823 0.006 0.000 0.958 127 V HN 0.193 nan 8.190 nan 0.000 0.481 128 R N 4.265 124.783 120.500 0.029 0.000 2.740 128 R HA 0.660 5.000 4.340 0.000 0.000 0.282 128 R C -1.436 174.698 176.300 -0.277 0.000 0.969 128 R CA -0.998 55.028 56.100 -0.123 0.000 0.918 128 R CB 1.989 32.223 30.300 -0.110 0.000 1.175 128 R HN 0.394 nan 8.270 nan 0.000 0.464 129 L N 2.965 123.915 121.223 -0.454 0.000 2.346 129 L HA 0.471 4.811 4.340 0.000 0.000 0.276 129 L C -0.172 176.298 176.870 -0.666 0.000 1.006 129 L CA -0.281 54.316 54.840 -0.405 0.000 0.817 129 L CB 1.189 43.126 42.059 -0.204 0.000 1.272 129 L HN 0.421 nan 8.230 nan 0.000 0.421 130 H N 1.700 120.557 119.070 -0.354 0.000 2.821 130 H HA 0.292 4.848 4.556 0.000 0.000 0.373 130 H C -0.661 174.411 175.328 -0.428 0.000 1.165 130 H CA -0.702 55.036 56.048 -0.517 0.000 1.154 130 H CB 1.893 30.959 29.762 -1.159 0.000 1.765 130 H HN 0.515 nan 8.280 nan 0.000 0.549 131 D N 1.096 121.424 120.400 -0.120 0.000 2.708 131 D HA -0.166 4.475 4.640 0.000 0.000 0.236 131 D C 1.296 177.560 176.300 -0.059 0.000 1.146 131 D CA 0.400 54.370 54.000 -0.049 0.000 0.662 131 D CB -1.053 39.762 40.800 0.026 0.000 1.059 131 D HN 0.474 nan 8.370 nan 0.000 0.428 132 L N -0.323 120.851 121.223 -0.080 0.000 2.187 132 L HA -0.212 4.128 4.340 0.000 0.000 0.213 132 L C 2.126 178.888 176.870 -0.180 0.000 1.100 132 L CA 1.315 56.082 54.840 -0.122 0.000 0.765 132 L CB -0.311 41.683 42.059 -0.109 0.000 0.904 132 L HN 0.339 nan 8.230 nan 0.000 0.437 133 Q N -0.197 119.509 119.800 -0.157 0.000 2.280 133 Q HA 0.149 4.490 4.340 0.000 0.000 0.201 133 Q C 1.081 177.036 176.000 -0.075 0.000 0.890 133 Q CA 0.076 55.788 55.803 -0.151 0.000 0.947 133 Q CB 0.455 29.111 28.738 -0.136 0.000 1.081 133 Q HN 0.445 nan 8.270 nan 0.000 0.502 134 G N 1.081 109.852 108.800 -0.049 0.000 2.516 134 G HA2 0.059 4.019 3.960 0.000 0.000 0.276 134 G HA3 0.059 4.019 3.960 0.000 0.000 0.276 134 G C 0.212 175.094 174.900 -0.030 0.000 1.390 134 G CA -0.247 44.841 45.100 -0.021 0.000 1.050 134 G HN 0.036 nan 8.290 nan 0.000 0.519 135 E N -1.000 119.187 120.200 -0.022 0.000 2.364 135 E HA 0.111 4.461 4.350 0.000 0.000 0.196 135 E C 0.670 177.242 176.600 -0.047 0.000 0.990 135 E CA 0.299 56.673 56.400 -0.043 0.000 0.886 135 E CB 0.367 30.047 29.700 -0.033 0.000 0.866 135 E HN 0.396 nan 8.360 nan 0.000 0.493 136 R N 1.127 121.625 120.500 -0.004 0.000 2.724 136 R HA 0.325 4.665 4.340 0.000 0.000 0.284 136 R C -2.569 173.790 176.300 0.098 0.000 1.481 136 R CA -1.896 54.222 56.100 0.032 0.000 1.652 136 R CB -0.590 29.735 30.300 0.042 0.000 1.175 136 R HN -0.079 nan 8.270 nan 0.000 0.613 137 P HA -0.016 nan 4.420 nan 0.000 0.269 137 P C -1.004 176.408 177.300 0.186 0.000 1.209 137 P CA 0.001 63.145 63.100 0.073 0.000 0.776 137 P CB 0.435 32.139 31.700 0.007 0.000 0.876 138 Y N -0.449 119.900 120.300 0.083 0.000 2.581 138 Y HA 0.690 5.240 4.550 0.000 0.000 0.345 138 Y C -1.203 174.804 175.900 0.179 0.000 1.036 138 Y CA -1.650 56.515 58.100 0.109 0.000 1.042 138 Y CB 0.888 39.399 38.460 0.085 0.000 1.289 138 Y HN 0.071 nan 8.280 nan 0.000 0.471 139 V N 2.311 122.428 119.914 0.338 0.000 2.417 139 V HA 0.577 4.697 4.120 0.000 0.000 0.291 139 V C -0.188 176.173 176.094 0.446 0.000 1.024 139 V CA -0.456 62.016 62.300 0.286 0.000 0.861 139 V CB 1.532 33.456 31.823 0.170 0.000 0.985 139 V HN 1.001 nan 8.190 nan 0.000 0.436 140 T N 2.257 117.083 114.554 0.452 0.000 2.895 140 T HA 0.899 5.249 4.350 0.000 0.000 0.283 140 T C -0.732 174.227 174.700 0.431 0.000 1.014 140 T CA -0.501 61.841 62.100 0.403 0.000 1.037 140 T CB 1.673 70.761 68.868 0.367 0.000 1.006 140 T HN 0.738 nan 8.240 nan 0.000 0.468 141 F N -1.523 118.478 119.950 0.084 0.000 2.741 141 F HA 0.771 5.298 4.527 0.000 0.000 0.313 141 F C -1.372 174.451 175.800 0.039 0.000 1.153 141 F CA -1.437 56.592 58.000 0.050 0.000 0.931 141 F CB 1.122 40.141 39.000 0.032 0.000 1.335 141 F HN 0.570 nan 8.300 nan 0.000 0.460 142 E N 1.312 121.593 120.200 0.135 0.000 2.165 142 E HA 0.442 4.792 4.350 0.000 0.000 0.266 142 E C -1.172 175.496 176.600 0.113 0.000 0.889 142 E CA -0.980 55.430 56.400 0.017 0.000 0.756 142 E CB 2.279 31.999 29.700 0.033 0.000 1.131 142 E HN 0.514 nan 8.360 nan 0.000 0.411 143 R N 2.466 122.989 120.500 0.039 0.000 2.514 143 R HA 0.086 4.427 4.340 0.000 0.000 0.301 143 R C -0.687 175.640 176.300 0.045 0.000 0.962 143 R CA -0.394 55.768 56.100 0.104 0.000 0.882 143 R CB 0.682 31.055 30.300 0.121 0.000 1.143 143 R HN 0.692 nan 8.270 nan 0.000 0.452 144 D N 2.334 122.764 120.400 0.051 0.000 2.793 144 D HA -0.251 4.390 4.640 0.000 0.000 0.228 144 D C 0.717 177.025 176.300 0.014 0.000 1.168 144 D CA 1.501 55.519 54.000 0.030 0.000 0.650 144 D CB -1.108 39.709 40.800 0.028 0.000 1.052 144 D HN 0.966 nan 8.370 nan 0.000 0.420 145 G N -0.997 107.809 108.800 0.010 0.000 2.254 145 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 145 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 145 G C -0.034 174.855 174.900 -0.019 0.000 1.003 145 G CA 0.161 45.261 45.100 -0.002 0.000 0.622 145 G HN 1.017 nan 8.290 nan 0.000 0.507 146 E N 0.241 120.419 120.200 -0.036 0.000 2.191 146 E HA 0.705 5.055 4.350 0.000 0.000 0.278 146 E C -0.166 176.362 176.600 -0.119 0.000 0.972 146 E CA -1.125 55.237 56.400 -0.064 0.000 0.804 146 E CB 1.547 31.209 29.700 -0.063 0.000 1.110 146 E HN 0.191 nan 8.360 nan 0.000 0.394 147 R N 3.682 124.113 120.500 -0.115 0.000 2.242 147 R HA 0.259 4.599 4.340 0.000 0.000 0.334 147 R C -0.833 175.326 176.300 -0.235 0.000 1.071 147 R CA -0.049 55.955 56.100 -0.160 0.000 0.922 147 R CB 0.058 30.306 30.300 -0.086 0.000 1.023 147 R HN 0.571 nan 8.270 nan 0.000 0.458 148 L N 3.645 124.595 121.223 -0.455 0.000 2.334 148 L HA 0.606 4.946 4.340 0.000 0.000 0.272 148 L C 0.197 176.854 176.870 -0.355 0.000 1.020 148 L CA -1.126 53.433 54.840 -0.468 0.000 0.812 148 L CB 1.734 43.400 42.059 -0.655 0.000 1.264 148 L HN 0.498 nan 8.230 nan 0.000 0.439 149 R N 1.970 122.392 120.500 -0.130 0.000 2.387 149 R HA 0.585 4.925 4.340 0.000 0.000 0.314 149 R C -1.514 174.868 176.300 0.136 0.000 0.958 149 R CA -0.704 55.417 56.100 0.035 0.000 0.846 149 R CB 1.494 31.767 30.300 -0.043 0.000 1.147 149 R HN 0.509 nan 8.270 nan 0.000 0.447 150 L N 4.071 125.461 121.223 0.278 0.000 2.287 150 L HA 0.448 4.788 4.340 0.000 0.000 0.287 150 L C -1.167 175.820 176.870 0.194 0.000 1.022 150 L CA -0.099 54.887 54.840 0.243 0.000 0.814 150 L CB 1.695 43.937 42.059 0.304 0.000 1.217 150 L HN 0.655 nan 8.230 nan 0.000 0.420 151 D N 4.893 125.370 120.400 0.128 0.000 2.193 151 D HA 0.513 5.153 4.640 0.000 0.000 0.244 151 D C -0.716 175.642 176.300 0.098 0.000 1.064 151 D CA 0.011 54.083 54.000 0.119 0.000 0.845 151 D CB 1.590 42.425 40.800 0.059 0.000 1.148 151 D HN 0.804 nan 8.370 nan 0.000 0.464 152 C N 0.161 119.519 119.300 0.097 0.000 3.213 152 C HA 0.455 4.915 4.460 0.000 0.000 0.319 152 C C 0.981 175.980 174.990 0.014 0.000 1.386 152 C CA -0.707 58.351 59.018 0.068 0.000 1.494 152 C CB 1.598 29.390 27.740 0.087 0.000 1.905 152 C HN 0.507 nan 8.230 nan 0.000 0.456 153 D N -0.465 119.918 120.400 -0.029 0.000 2.162 153 D HA 0.140 4.781 4.640 0.000 0.000 0.205 153 D C -0.284 175.780 176.300 -0.393 0.000 0.964 153 D CA 1.793 55.643 54.000 -0.250 0.000 0.847 153 D CB -0.006 40.598 40.800 -0.326 0.000 0.988 153 D HN 0.679 nan 8.370 nan 0.000 0.480 154 Y N -0.688 119.698 120.300 0.142 0.000 2.553 154 Y HA 0.509 5.059 4.550 0.000 0.000 0.347 154 Y C -0.223 175.759 175.900 0.137 0.000 1.019 154 Y CA -0.962 57.237 58.100 0.165 0.000 1.032 154 Y CB 1.964 40.560 38.460 0.227 0.000 1.284 154 Y HN -0.324 nan 8.280 nan 0.000 0.466 155 I N 2.024 122.775 120.570 0.301 0.000 2.465 155 I HA 0.719 4.889 4.170 0.000 0.000 0.291 155 I C -0.655 175.573 176.117 0.185 0.000 1.014 155 I CA -1.067 60.336 61.300 0.172 0.000 1.093 155 I CB 1.915 39.961 38.000 0.077 0.000 1.267 155 I HN 0.720 nan 8.210 nan 0.000 0.431 156 A N 4.429 127.324 122.820 0.124 0.000 2.267 156 A HA 0.688 5.008 4.320 0.000 0.000 0.315 156 A C 0.193 177.807 177.584 0.051 0.000 1.297 156 A CA -0.551 51.546 52.037 0.099 0.000 0.865 156 A CB 0.700 19.738 19.000 0.062 0.000 1.165 156 A HN 0.867 nan 8.150 nan 0.000 0.513 157 G N 0.814 109.642 108.800 0.047 0.000 2.444 157 G HA2 0.409 4.369 3.960 0.000 0.000 0.303 157 G HA3 0.409 4.369 3.960 0.000 0.000 0.303 157 G C 0.101 175.011 174.900 0.016 0.000 1.032 157 G CA -0.147 44.963 45.100 0.017 0.000 1.137 157 G HN 0.756 nan 8.290 nan 0.000 0.430 158 C N 2.796 122.098 119.300 0.003 0.000 2.638 158 C HA 0.201 4.661 4.460 0.000 0.000 0.282 158 C C 0.791 175.778 174.990 -0.005 0.000 1.473 158 C CA -0.953 58.066 59.018 0.003 0.000 1.781 158 C CB -0.677 27.066 27.740 0.005 0.000 2.780 158 C HN 0.806 nan 8.230 nan 0.000 0.531 159 D N -0.018 120.375 120.400 -0.012 0.000 2.427 159 D HA 0.359 4.999 4.640 0.000 0.000 0.224 159 D C 1.084 177.383 176.300 -0.003 0.000 1.157 159 D CA 0.420 54.413 54.000 -0.012 0.000 0.828 159 D CB -0.222 40.562 40.800 -0.027 0.000 0.974 159 D HN 0.478 nan 8.370 nan 0.000 0.498 160 G N 0.503 109.305 108.800 0.003 0.000 2.752 160 G HA2 -0.356 3.604 3.960 0.000 0.000 0.234 160 G HA3 -0.356 3.604 3.960 0.000 0.000 0.234 160 G C 0.273 175.170 174.900 -0.006 0.000 1.367 160 G CA -0.188 44.926 45.100 0.023 0.000 0.879 160 G HN 0.165 nan 8.290 nan 0.000 0.563 161 F N 0.419 120.249 119.950 -0.200 0.000 2.171 161 F HA 0.002 4.529 4.527 0.000 0.000 0.300 161 F C 2.332 177.847 175.800 -0.475 0.000 1.090 161 F CA 2.496 60.252 58.000 -0.407 0.000 1.293 161 F CB -0.002 38.669 39.000 -0.547 0.000 1.013 161 F HN 0.483 nan 8.300 nan 0.000 0.486 162 H N -0.460 118.496 119.070 -0.190 0.000 2.507 162 H HA 0.309 4.865 4.556 0.000 0.000 0.294 162 H C 1.088 176.317 175.328 -0.164 0.000 1.064 162 H CA 0.384 56.288 56.048 -0.240 0.000 1.138 162 H CB -0.741 28.959 29.762 -0.104 0.000 1.515 162 H HN 0.195 nan 8.280 nan 0.000 0.547 163 G N 0.424 109.170 108.800 -0.090 0.000 2.599 163 G HA2 0.176 4.136 3.960 0.000 0.000 0.264 163 G HA3 0.176 4.136 3.960 0.000 0.000 0.264 163 G C 1.002 175.854 174.900 -0.080 0.000 1.200 163 G CA -0.462 44.602 45.100 -0.061 0.000 0.896 163 G HN 0.261 nan 8.290 nan 0.000 0.536 164 I N 0.372 120.904 120.570 -0.064 0.000 2.617 164 I HA -0.075 4.095 4.170 0.000 0.000 0.256 164 I C 2.727 178.801 176.117 -0.073 0.000 1.167 164 I CA 1.776 63.035 61.300 -0.069 0.000 1.469 164 I CB -0.045 37.919 38.000 -0.060 0.000 1.098 164 I HN 0.467 nan 8.210 nan 0.000 0.436 165 S N 0.146 115.808 115.700 -0.063 0.000 2.406 165 S HA -0.189 4.281 4.470 0.000 0.000 0.228 165 S C 2.275 176.846 174.600 -0.049 0.000 1.020 165 S CA 0.880 59.048 58.200 -0.053 0.000 0.965 165 S CB -0.658 62.521 63.200 -0.034 0.000 0.798 165 S HN 0.547 nan 8.310 nan 0.000 0.488 166 R N 1.149 121.615 120.500 -0.056 0.000 2.092 166 R HA 0.001 4.341 4.340 0.000 0.000 0.231 166 R C 2.468 178.731 176.300 -0.061 0.000 1.119 166 R CA 1.389 57.463 56.100 -0.043 0.000 0.970 166 R CB -0.291 29.984 30.300 -0.041 0.000 0.864 166 R HN 0.548 nan 8.270 nan 0.000 0.440 167 Q N -0.509 119.241 119.800 -0.083 0.000 2.291 167 Q HA -0.063 4.277 4.340 0.000 0.000 0.206 167 Q C 1.512 177.467 176.000 -0.076 0.000 0.976 167 Q CA 1.553 57.307 55.803 -0.081 0.000 0.875 167 Q CB 0.244 28.931 28.738 -0.084 0.000 0.927 167 Q HN 0.224 nan 8.270 nan 0.000 0.450 168 S N 0.118 115.773 115.700 -0.075 0.000 2.603 168 S HA 0.121 4.591 4.470 0.000 0.000 0.220 168 S C 0.566 175.123 174.600 -0.072 0.000 0.967 168 S CA 0.165 58.319 58.200 -0.077 0.000 0.920 168 S CB 0.139 63.290 63.200 -0.082 0.000 0.773 168 S HN 0.224 nan 8.310 nan 0.000 0.529 169 I N 2.538 123.048 120.570 -0.100 0.000 2.440 169 I HA 0.264 4.435 4.170 0.000 0.000 0.294 169 I C -2.498 173.490 176.117 -0.214 0.000 0.995 169 I CA -2.729 58.446 61.300 -0.208 0.000 1.306 169 I CB 0.957 38.838 38.000 -0.198 0.000 1.407 169 I HN -0.181 nan 8.210 nan 0.000 0.501 170 P HA 0.010 nan 4.420 nan 0.000 0.261 170 P C 0.416 177.625 177.300 -0.152 0.000 1.203 170 P CA 0.074 63.070 63.100 -0.173 0.000 0.767 170 P CB 0.839 32.443 31.700 -0.161 0.000 0.785 171 A N 4.425 127.185 122.820 -0.100 0.000 1.997 171 A HA -0.274 4.046 4.320 0.000 0.000 0.221 171 A C 1.867 179.407 177.584 -0.074 0.000 1.172 171 A CA 1.682 53.672 52.037 -0.077 0.000 0.645 171 A CB -0.863 18.104 19.000 -0.056 0.000 0.813 171 A HN 0.584 nan 8.150 nan 0.000 0.454 172 E N -1.090 119.069 120.200 -0.069 0.000 2.265 172 E HA -0.174 4.176 4.350 0.000 0.000 0.196 172 E C 1.965 178.530 176.600 -0.058 0.000 0.996 172 E CA 0.841 57.207 56.400 -0.057 0.000 0.832 172 E CB -0.073 29.600 29.700 -0.045 0.000 0.756 172 E HN 0.420 nan 8.360 nan 0.000 0.491 173 R N -0.014 120.438 120.500 -0.080 0.000 2.276 173 R HA 0.115 4.455 4.340 0.000 0.000 0.203 173 R C 0.270 176.540 176.300 -0.050 0.000 1.017 173 R CA 0.373 56.432 56.100 -0.068 0.000 1.010 173 R CB 0.111 30.339 30.300 -0.119 0.000 0.900 173 R HN 0.045 nan 8.270 nan 0.000 0.469 174 L N 0.510 121.698 121.223 -0.058 0.000 2.331 174 L HA 0.414 4.754 4.340 0.000 0.000 0.275 174 L C -0.321 176.509 176.870 -0.066 0.000 1.022 174 L CA -0.811 54.005 54.840 -0.040 0.000 0.812 174 L CB 1.858 43.895 42.059 -0.037 0.000 1.257 174 L HN -0.127 nan 8.230 nan 0.000 0.435 175 K N 2.323 122.682 120.400 -0.067 0.000 2.339 175 K HA 0.537 4.857 4.320 0.000 0.000 0.264 175 K C -1.129 175.283 176.600 -0.315 0.000 0.986 175 K CA -0.639 55.523 56.287 -0.209 0.000 0.866 175 K CB 2.283 34.643 32.500 -0.234 0.000 1.103 175 K HN 0.222 nan 8.250 nan 0.000 0.441 176 V N 3.946 123.623 119.914 -0.395 0.000 2.481 176 V HA 0.407 4.527 4.120 0.000 0.000 0.286 176 V C -0.696 175.029 176.094 -0.614 0.000 1.042 176 V CA -0.607 61.443 62.300 -0.416 0.000 0.928 176 V CB 0.423 32.094 31.823 -0.252 0.000 0.986 176 V HN 0.521 nan 8.190 nan 0.000 0.462 177 F N 2.913 122.723 119.950 -0.233 0.000 2.460 177 F HA 0.629 5.156 4.527 0.000 0.000 0.341 177 F C 0.100 175.819 175.800 -0.136 0.000 1.130 177 F CA -0.456 57.494 58.000 -0.084 0.000 0.962 177 F CB 1.504 40.579 39.000 0.124 0.000 1.171 177 F HN 0.518 nan 8.300 nan 0.000 0.436 178 E N 3.200 123.442 120.200 0.069 0.000 2.331 178 E HA 0.562 4.912 4.350 0.000 0.000 0.275 178 E C -1.528 175.094 176.600 0.037 0.000 0.895 178 E CA -1.016 55.437 56.400 0.088 0.000 0.753 178 E CB 2.243 32.042 29.700 0.165 0.000 1.216 178 E HN 0.692 nan 8.360 nan 0.000 0.434 179 R N 3.453 123.947 120.500 -0.009 0.000 2.513 179 R HA 0.453 4.793 4.340 0.000 0.000 0.301 179 R C -1.673 174.482 176.300 -0.242 0.000 0.968 179 R CA -0.588 55.415 56.100 -0.162 0.000 0.872 179 R CB 1.658 31.789 30.300 -0.282 0.000 1.177 179 R HN 0.293 nan 8.270 nan 0.000 0.444 180 V N 5.298 125.080 119.914 -0.220 0.000 2.439 180 V HA 0.340 4.460 4.120 0.000 0.000 0.282 180 V C -0.567 175.338 176.094 -0.314 0.000 1.039 180 V CA -0.526 61.664 62.300 -0.183 0.000 0.913 180 V CB 0.930 32.701 31.823 -0.087 0.000 0.983 180 V HN 0.633 nan 8.190 nan 0.000 0.460 181 Y N 5.463 125.622 120.300 -0.235 0.000 2.335 181 Y HA 0.390 4.940 4.550 0.000 0.000 0.323 181 Y C -1.370 174.172 175.900 -0.597 0.000 1.224 181 Y CA -2.173 55.650 58.100 -0.463 0.000 1.241 181 Y CB 1.055 39.087 38.460 -0.714 0.000 1.235 181 Y HN 0.435 nan 8.280 nan 0.000 0.492 182 P HA 0.095 nan 4.420 nan 0.000 0.243 182 P C -1.333 175.822 177.300 -0.241 0.000 1.668 182 P CA 0.462 63.370 63.100 -0.320 0.000 0.898 182 P CB -0.598 31.029 31.700 -0.121 0.000 1.637 183 F N -3.510 116.444 119.950 0.008 0.000 2.842 183 F HA 0.726 5.253 4.527 0.000 0.000 0.319 183 F C -0.504 175.307 175.800 0.019 0.000 1.159 183 F CA -1.598 56.407 58.000 0.008 0.000 0.902 183 F CB 0.181 39.170 39.000 -0.019 0.000 1.311 183 F HN -0.070 nan 8.300 nan 0.000 0.453 184 G N -1.031 108.003 108.800 0.390 0.000 3.042 184 G HA2 0.540 4.500 3.960 0.000 0.000 0.278 184 G HA3 0.540 4.500 3.960 0.000 0.000 0.278 184 G C -2.539 172.655 174.900 0.490 0.000 1.371 184 G CA -0.838 44.450 45.100 0.313 0.000 1.009 184 G HN 0.577 nan 8.290 nan 0.000 0.523 185 W N 0.537 121.893 121.300 0.094 0.000 2.294 185 W HA 0.483 5.143 4.660 0.000 0.000 0.314 185 W C -0.409 176.183 176.519 0.122 0.000 1.044 185 W CA -1.263 56.157 57.345 0.125 0.000 1.284 185 W CB 1.208 30.724 29.460 0.094 0.000 1.231 185 W HN 0.266 nan 8.180 nan 0.000 0.419 186 L N 4.698 126.035 121.223 0.191 0.000 2.385 186 L HA 0.585 4.925 4.340 0.000 0.000 0.281 186 L C 0.560 177.507 176.870 0.127 0.000 1.106 186 L CA 0.317 55.177 54.840 0.034 0.000 0.856 186 L CB -0.199 41.706 42.059 -0.257 0.000 1.186 186 L HN 0.406 nan 8.230 nan 0.000 0.453 187 G N 5.530 114.376 108.800 0.076 0.000 2.367 187 G HA2 0.550 4.510 3.960 0.000 0.000 0.314 187 G HA3 0.550 4.510 3.960 0.000 0.000 0.314 187 G C -1.580 173.036 174.900 -0.472 0.000 1.130 187 G CA -0.605 44.370 45.100 -0.209 0.000 0.864 187 G HN 0.716 nan 8.290 nan 0.000 0.486 188 L N 2.088 122.911 121.223 -0.668 0.000 2.409 188 L HA 0.625 4.965 4.340 0.000 0.000 0.272 188 L C -1.292 175.329 176.870 -0.414 0.000 0.980 188 L CA -1.022 53.399 54.840 -0.698 0.000 0.826 188 L CB 1.970 43.220 42.059 -1.348 0.000 1.268 188 L HN 0.453 nan 8.230 nan 0.000 0.407 189 L N 5.315 126.379 121.223 -0.266 0.000 2.275 189 L HA 0.863 5.203 4.340 0.000 0.000 0.288 189 L C -0.475 176.370 176.870 -0.042 0.000 1.046 189 L CA 0.166 54.922 54.840 -0.140 0.000 0.805 189 L CB 1.327 43.316 42.059 -0.116 0.000 1.193 189 L HN 0.701 nan 8.230 nan 0.000 0.426 190 A N 3.231 126.087 122.820 0.060 0.000 2.414 190 A HA 0.474 4.795 4.320 0.000 0.000 0.306 190 A C -0.639 177.009 177.584 0.106 0.000 1.054 190 A CA -0.612 51.513 52.037 0.147 0.000 0.724 190 A CB 1.000 20.227 19.000 0.378 0.000 1.267 190 A HN 0.611 nan 8.150 nan 0.000 0.418 191 D N 2.263 122.709 120.400 0.077 0.000 2.934 191 D HA 0.242 4.883 4.640 0.000 0.000 0.237 191 D C 0.326 176.658 176.300 0.054 0.000 1.158 191 D CA 0.642 54.672 54.000 0.050 0.000 0.971 191 D CB -0.189 40.630 40.800 0.030 0.000 1.123 191 D HN 0.628 nan 8.370 nan 0.000 0.467 192 T N -1.954 112.648 114.554 0.079 0.000 2.908 192 T HA 0.649 4.999 4.350 0.000 0.000 0.290 192 T C -2.851 171.889 174.700 0.066 0.000 1.034 192 T CA -2.263 59.874 62.100 0.060 0.000 1.010 192 T CB 2.398 71.301 68.868 0.059 0.000 1.068 192 T HN -0.153 nan 8.240 nan 0.000 0.481 193 P HA 0.290 nan 4.420 nan 0.000 0.276 193 P C -2.491 174.852 177.300 0.072 0.000 1.230 193 P CA -1.494 61.636 63.100 0.051 0.000 0.776 193 P CB -0.429 31.291 31.700 0.035 0.000 0.888 194 P HA -0.030 nan 4.420 nan 0.000 0.269 194 P C 0.974 178.315 177.300 0.069 0.000 1.215 194 P CA -0.089 63.060 63.100 0.082 0.000 0.780 194 P CB 0.871 32.594 31.700 0.040 0.000 0.898 195 V N 0.691 120.676 119.914 0.120 0.000 2.970 195 V HA -0.054 4.066 4.120 0.000 0.000 0.260 195 V C 1.031 177.109 176.094 -0.027 0.000 1.100 195 V CA 1.856 64.189 62.300 0.055 0.000 1.122 195 V CB -0.299 31.600 31.823 0.126 0.000 0.721 195 V HN 0.749 nan 8.190 nan 0.000 0.483 196 S N -2.610 113.069 115.700 -0.034 0.000 2.570 196 S HA 0.415 4.885 4.470 0.000 0.000 0.270 196 S C 0.250 174.809 174.600 -0.068 0.000 1.149 196 S CA -0.643 57.495 58.200 -0.105 0.000 0.837 196 S CB 1.221 64.395 63.200 -0.043 0.000 1.124 196 S HN 0.383 nan 8.310 nan 0.000 0.465 197 H N 1.265 120.319 119.070 -0.028 0.000 2.546 197 H HA 0.331 4.887 4.556 0.000 0.000 0.277 197 H C 0.195 175.391 175.328 -0.220 0.000 1.004 197 H CA 0.792 56.792 56.048 -0.080 0.000 1.231 197 H CB 0.258 29.968 29.762 -0.086 0.000 1.382 197 H HN 0.526 nan 8.280 nan 0.000 0.580 198 E N -0.151 120.035 120.200 -0.023 0.000 2.392 198 E HA 0.311 4.661 4.350 0.000 0.000 0.269 198 E C -0.803 175.857 176.600 0.100 0.000 0.924 198 E CA -1.103 55.278 56.400 -0.031 0.000 0.784 198 E CB 2.273 31.962 29.700 -0.018 0.000 1.292 198 E HN -0.127 nan 8.360 nan 0.000 0.447 199 L N 1.516 122.852 121.223 0.189 0.000 2.439 199 L HA 0.231 4.571 4.340 0.000 0.000 0.269 199 L C -0.378 176.542 176.870 0.083 0.000 1.179 199 L CA 0.582 55.487 54.840 0.110 0.000 0.828 199 L CB 0.130 42.268 42.059 0.132 0.000 1.106 199 L HN 0.402 nan 8.230 nan 0.000 0.467 200 I N 3.150 123.708 120.570 -0.020 0.000 2.420 200 I HA 0.278 4.449 4.170 0.000 0.000 0.282 200 I C -0.762 175.315 176.117 -0.067 0.000 1.019 200 I CA -0.097 61.220 61.300 0.028 0.000 1.130 200 I CB 0.737 38.739 38.000 0.002 0.000 1.262 200 I HN 0.212 nan 8.210 nan 0.000 0.454 201 F N 4.980 124.930 119.950 -0.000 0.000 2.410 201 F HA 0.707 5.234 4.527 0.000 0.000 0.348 201 F C 0.659 176.419 175.800 -0.067 0.000 1.106 201 F CA -0.332 57.658 58.000 -0.017 0.000 1.163 201 F CB 1.311 40.382 39.000 0.117 0.000 1.129 201 F HN 0.430 nan 8.300 nan 0.000 0.516 202 A N 3.289 126.054 122.820 -0.092 0.000 2.393 202 A HA 0.525 4.846 4.320 0.000 0.000 0.306 202 A C -1.101 176.477 177.584 -0.009 0.000 1.050 202 A CA -0.815 51.199 52.037 -0.038 0.000 0.724 202 A CB 1.213 20.150 19.000 -0.104 0.000 1.248 202 A HN 0.615 nan 8.150 nan 0.000 0.424 203 N N 1.778 120.538 118.700 0.100 0.000 2.438 203 N HA 0.344 5.084 4.740 0.000 0.000 0.282 203 N C -1.216 174.359 175.510 0.109 0.000 1.037 203 N CA 0.007 53.119 53.050 0.104 0.000 0.942 203 N CB 0.729 39.278 38.487 0.103 0.000 1.136 203 N HN 0.797 nan 8.380 nan 0.000 0.481 204 H N 3.179 122.245 119.070 -0.007 0.000 2.930 204 H HA 0.314 4.870 4.556 0.000 0.000 0.371 204 H C -2.049 173.274 175.328 -0.009 0.000 1.169 204 H CA -1.319 54.717 56.048 -0.020 0.000 1.157 204 H CB 2.395 32.118 29.762 -0.065 0.000 1.789 204 H HN 0.305 nan 8.280 nan 0.000 0.547 205 P HA -0.143 nan 4.420 nan 0.000 0.216 205 P C 1.082 178.439 177.300 0.094 0.000 1.154 205 P CA 1.590 64.640 63.100 -0.083 0.000 0.865 205 P CB 0.186 31.800 31.700 -0.143 0.000 0.789 206 R N -1.433 119.245 120.500 0.297 0.000 2.285 206 R HA 0.212 4.552 4.340 0.000 0.000 0.213 206 R C 1.131 177.482 176.300 0.086 0.000 1.068 206 R CA 0.743 56.945 56.100 0.169 0.000 1.004 206 R CB -0.484 29.884 30.300 0.115 0.000 0.873 206 R HN 0.267 nan 8.270 nan 0.000 0.467 207 G N 0.339 109.190 108.800 0.086 0.000 2.371 207 G HA2 -0.174 3.786 3.960 0.000 0.000 0.663 207 G HA3 -0.174 3.786 3.960 0.000 0.000 0.663 207 G C -1.085 173.806 174.900 -0.014 0.000 1.311 207 G CA -0.845 44.258 45.100 0.006 0.000 0.985 207 G HN 0.122 nan 8.290 nan 0.000 0.566 208 F N 1.303 121.078 119.950 -0.291 0.000 2.506 208 F HA 0.618 5.145 4.527 0.000 0.000 0.351 208 F C 0.595 176.177 175.800 -0.363 0.000 1.136 208 F CA 0.930 58.694 58.000 -0.394 0.000 1.298 208 F CB 0.850 39.386 39.000 -0.772 0.000 1.145 208 F HN 1.303 nan 8.300 nan 0.000 0.593 209 A N 6.666 128.800 122.820 -1.142 0.000 2.498 209 A HA 0.746 5.066 4.320 0.000 0.000 0.298 209 A C -1.956 174.827 177.584 -1.335 0.000 1.075 209 A CA -0.816 50.597 52.037 -1.040 0.000 0.714 209 A CB 1.527 20.195 19.000 -0.552 0.000 1.299 209 A HN 0.875 nan 8.150 nan 0.000 0.407 210 L N 0.904 121.612 121.223 -0.858 0.000 2.409 210 L HA 0.459 4.799 4.340 0.000 0.000 0.272 210 L C -1.350 175.375 176.870 -0.242 0.000 0.980 210 L CA -0.567 53.902 54.840 -0.620 0.000 0.826 210 L CB 1.776 43.529 42.059 -0.511 0.000 1.268 210 L HN 0.800 nan 8.230 nan 0.000 0.407 211 C N 2.879 122.064 119.300 -0.191 0.000 2.239 211 C HA 0.614 5.074 4.460 0.000 0.000 0.325 211 C C 0.646 175.511 174.990 -0.208 0.000 1.231 211 C CA -0.227 58.745 59.018 -0.076 0.000 1.652 211 C CB 0.364 28.146 27.740 0.070 0.000 2.284 211 C HN 0.793 nan 8.230 nan 0.000 0.499 212 S N 1.844 117.344 115.700 -0.332 0.000 2.810 212 S HA 0.801 5.271 4.470 0.000 0.000 0.315 212 S C -1.218 173.246 174.600 -0.228 0.000 1.138 212 S CA -0.442 57.644 58.200 -0.190 0.000 0.889 212 S CB 1.573 64.735 63.200 -0.063 0.000 1.236 212 S HN 0.875 nan 8.310 nan 0.000 0.548 213 Q N 0.210 119.956 119.800 -0.089 0.000 2.511 213 Q HA 0.596 4.936 4.340 0.000 0.000 0.289 213 Q C -0.661 175.322 176.000 -0.029 0.000 1.021 213 Q CA -1.027 54.737 55.803 -0.065 0.000 0.785 213 Q CB 1.119 29.874 28.738 0.029 0.000 1.472 213 Q HN 0.454 nan 8.270 nan 0.000 0.411 214 R N -0.107 120.382 120.500 -0.019 0.000 2.257 214 R HA 0.317 4.657 4.340 0.000 0.000 0.195 214 R C 0.304 176.624 176.300 0.034 0.000 0.921 214 R CA 1.283 57.379 56.100 -0.007 0.000 1.069 214 R CB 0.996 31.276 30.300 -0.033 0.000 1.115 214 R HN 0.906 nan 8.270 nan 0.000 0.571 215 S N -2.342 113.386 115.700 0.046 0.000 2.724 215 S HA 0.451 4.921 4.470 0.000 0.000 0.278 215 S C 0.583 175.227 174.600 0.073 0.000 1.190 215 S CA -0.178 58.065 58.200 0.071 0.000 0.860 215 S CB 0.803 64.040 63.200 0.061 0.000 1.206 215 S HN -0.014 nan 8.310 nan 0.000 0.507 216 A N 0.751 123.615 122.820 0.072 0.000 2.070 216 A HA 0.148 4.468 4.320 0.000 0.000 0.220 216 A C 1.678 179.299 177.584 0.062 0.000 1.159 216 A CA 2.019 54.101 52.037 0.075 0.000 0.656 216 A CB -1.237 17.800 19.000 0.061 0.000 0.800 216 A HN 1.577 nan 8.150 nan 0.000 0.453 217 T N -4.224 110.359 114.554 0.049 0.000 3.231 217 T HA 0.484 4.835 4.350 0.000 0.000 0.292 217 T C 0.119 174.841 174.700 0.036 0.000 1.001 217 T CA -0.389 61.735 62.100 0.040 0.000 0.920 217 T CB -0.060 68.827 68.868 0.031 0.000 1.140 217 T HN 0.353 nan 8.240 nan 0.000 0.525 218 R N 0.311 120.830 120.500 0.032 0.000 2.651 218 R HA 0.703 5.043 4.340 0.000 0.000 0.278 218 R C -1.563 174.737 176.300 -0.001 0.000 1.010 218 R CA -0.307 55.805 56.100 0.021 0.000 0.896 218 R CB 2.009 32.312 30.300 0.004 0.000 1.211 218 R HN 0.159 nan 8.270 nan 0.000 0.456 219 S N 1.523 117.216 115.700 -0.012 0.000 2.570 219 S HA 0.624 5.094 4.470 0.000 0.000 0.286 219 S C -1.585 172.893 174.600 -0.203 0.000 1.099 219 S CA -0.761 57.368 58.200 -0.118 0.000 0.913 219 S CB 1.910 65.091 63.200 -0.031 0.000 1.085 219 S HN 0.538 nan 8.310 nan 0.000 0.480 220 R N 1.278 121.523 120.500 -0.424 0.000 2.538 220 R HA 0.613 4.954 4.340 0.000 0.000 0.292 220 R C -2.371 173.531 176.300 -0.663 0.000 1.008 220 R CA -0.405 55.438 56.100 -0.428 0.000 0.896 220 R CB 0.408 30.541 30.300 -0.279 0.000 1.187 220 R HN 0.671 nan 8.270 nan 0.000 0.440 221 Y N 3.255 123.317 120.300 -0.396 0.000 2.512 221 Y HA 0.549 5.100 4.550 0.000 0.000 0.348 221 Y C -0.967 174.668 175.900 -0.440 0.000 0.990 221 Y CA -0.628 57.303 58.100 -0.282 0.000 1.033 221 Y CB 2.136 40.593 38.460 -0.005 0.000 1.259 221 Y HN 0.458 nan 8.280 nan 0.000 0.461 222 Y N 0.712 121.023 120.300 0.018 0.000 2.492 222 Y HA 0.668 5.218 4.550 0.000 0.000 0.346 222 Y C -0.648 175.078 175.900 -0.290 0.000 0.997 222 Y CA -1.433 56.595 58.100 -0.120 0.000 1.025 222 Y CB 2.034 40.256 38.460 -0.396 0.000 1.263 222 Y HN 0.380 nan 8.280 nan 0.000 0.454 223 V N -0.310 119.561 119.914 -0.072 0.000 2.735 223 V HA 0.531 4.651 4.120 0.000 0.000 0.310 223 V C -0.583 175.420 176.094 -0.152 0.000 1.061 223 V CA -1.222 60.921 62.300 -0.262 0.000 0.913 223 V CB 1.713 33.293 31.823 -0.405 0.000 1.005 223 V HN 0.866 nan 8.190 nan 0.000 0.428 224 Q N 1.806 121.547 119.800 -0.098 0.000 2.337 224 Q HA 0.554 4.894 4.340 0.000 0.000 0.270 224 Q C -1.314 174.669 176.000 -0.029 0.000 1.002 224 Q CA -0.001 55.804 55.803 0.004 0.000 0.888 224 Q CB 1.466 30.177 28.738 -0.045 0.000 1.222 224 Q HN 0.786 nan 8.270 nan 0.000 0.400 225 V N 6.753 126.696 119.914 0.049 0.000 2.808 225 V HA 0.463 4.584 4.120 0.000 0.000 0.308 225 V C -2.289 173.906 176.094 0.169 0.000 1.099 225 V CA -1.782 60.554 62.300 0.060 0.000 0.920 225 V CB 2.339 34.094 31.823 -0.112 0.000 1.014 225 V HN 0.886 nan 8.190 nan 0.000 0.425 226 P HA 0.089 nan 4.420 nan 0.000 0.270 226 P C 0.557 177.959 177.300 0.171 0.000 1.223 226 P CA -0.212 63.008 63.100 0.199 0.000 0.785 226 P CB 0.884 32.687 31.700 0.171 0.000 0.923 227 L N 1.945 123.253 121.223 0.142 0.000 2.353 227 L HA -0.146 4.194 4.340 0.000 0.000 0.220 227 L C 2.525 179.457 176.870 0.103 0.000 1.133 227 L CA 1.921 56.825 54.840 0.107 0.000 0.798 227 L CB -1.962 40.139 42.059 0.071 0.000 0.922 227 L HN 0.461 nan 8.230 nan 0.000 0.445 228 S N -1.679 114.088 115.700 0.112 0.000 2.419 228 S HA -0.148 4.322 4.470 0.000 0.000 0.235 228 S C 1.018 175.694 174.600 0.127 0.000 1.019 228 S CA 0.184 58.449 58.200 0.107 0.000 0.982 228 S CB -0.404 62.860 63.200 0.106 0.000 0.789 228 S HN 0.353 nan 8.310 nan 0.000 0.490 229 E N 2.117 122.416 120.200 0.164 0.000 2.376 229 E HA 0.318 4.669 4.350 0.000 0.000 0.266 229 E C -0.570 176.143 176.600 0.188 0.000 1.009 229 E CA 0.395 56.927 56.400 0.221 0.000 0.902 229 E CB 0.513 30.378 29.700 0.274 0.000 0.972 229 E HN 0.430 nan 8.360 nan 0.000 0.439 230 K N 2.450 122.983 120.400 0.223 0.000 2.206 230 K HA 0.182 4.502 4.320 0.000 0.000 0.264 230 K C 0.639 177.391 176.600 0.253 0.000 0.967 230 K CA -0.486 55.908 56.287 0.179 0.000 0.844 230 K CB 1.867 34.447 32.500 0.134 0.000 1.099 230 K HN 0.307 nan 8.250 nan 0.000 0.441 231 V N 3.284 123.302 119.914 0.174 0.000 2.568 231 V HA -0.224 3.896 4.120 0.000 0.000 0.253 231 V C 1.616 177.827 176.094 0.196 0.000 1.072 231 V CA 2.011 64.414 62.300 0.172 0.000 1.084 231 V CB -0.324 31.540 31.823 0.069 0.000 0.676 231 V HN 0.833 nan 8.190 nan 0.000 0.469 232 E N -0.978 119.306 120.200 0.140 0.000 2.516 232 E HA -0.143 4.207 4.350 0.000 0.000 0.199 232 E C 1.018 177.674 176.600 0.093 0.000 1.069 232 E CA 0.797 57.259 56.400 0.103 0.000 0.876 232 E CB -0.380 29.357 29.700 0.063 0.000 0.843 232 E HN 0.598 nan 8.360 nan 0.000 0.530 233 D N -0.209 120.268 120.400 0.127 0.000 2.340 233 D HA 0.014 4.654 4.640 0.000 0.000 0.220 233 D C -0.628 175.567 176.300 -0.176 0.000 1.039 233 D CA 0.288 54.273 54.000 -0.025 0.000 0.866 233 D CB -0.092 40.678 40.800 -0.049 0.000 0.913 233 D HN 0.232 nan 8.370 nan 0.000 0.523 234 W N 2.094 123.407 121.300 0.022 0.000 2.351 234 W HA 0.270 4.930 4.660 0.000 0.000 0.320 234 W C 0.304 176.830 176.519 0.012 0.000 0.947 234 W CA -0.735 56.628 57.345 0.030 0.000 1.565 234 W CB 0.335 29.825 29.460 0.051 0.000 1.409 234 W HN -0.260 nan 8.180 nan 0.000 0.399 235 S N -0.075 115.699 115.700 0.124 0.000 2.576 235 S HA -0.018 4.453 4.470 0.000 0.000 0.272 235 S C 1.020 175.697 174.600 0.128 0.000 1.352 235 S CA -0.195 58.063 58.200 0.097 0.000 1.021 235 S CB 1.330 64.564 63.200 0.056 0.000 0.887 235 S HN 0.422 nan 8.310 nan 0.000 0.542 236 D N 1.687 122.140 120.400 0.089 0.000 2.116 236 D HA -0.197 4.443 4.640 0.000 0.000 0.193 236 D C 2.072 178.497 176.300 0.209 0.000 0.998 236 D CA 2.107 56.153 54.000 0.076 0.000 0.836 236 D CB -0.542 40.351 40.800 0.155 0.000 0.951 236 D HN 0.963 nan 8.370 nan 0.000 0.449 237 E N 0.869 121.215 120.200 0.244 0.000 2.118 237 E HA -0.239 4.112 4.350 0.000 0.000 0.195 237 E C 2.188 178.906 176.600 0.197 0.000 0.992 237 E CA 0.964 57.520 56.400 0.261 0.000 0.804 237 E CB -0.298 29.490 29.700 0.146 0.000 0.741 237 E HN 0.169 nan 8.360 nan 0.000 0.458 238 R N 0.067 120.650 120.500 0.137 0.000 2.073 238 R HA -0.178 4.162 4.340 0.000 0.000 0.234 238 R C 2.202 178.627 176.300 0.209 0.000 1.134 238 R CA 1.660 57.812 56.100 0.085 0.000 0.952 238 R CB -0.422 29.859 30.300 -0.032 0.000 0.850 238 R HN 0.321 nan 8.270 nan 0.000 0.433 239 F N -0.311 119.726 119.950 0.145 0.000 2.134 239 F HA -0.147 4.380 4.527 0.000 0.000 0.299 239 F C 1.406 177.143 175.800 -0.106 0.000 1.097 239 F CA 1.554 59.580 58.000 0.042 0.000 1.264 239 F CB -0.290 38.585 39.000 -0.209 0.000 1.001 239 F HN 0.076 nan 8.300 nan 0.000 0.479 240 W N 0.246 121.636 121.300 0.150 0.000 2.436 240 W HA -0.123 4.538 4.660 0.000 0.000 0.284 240 W C 2.499 178.934 176.519 -0.141 0.000 1.225 240 W CA 1.326 58.654 57.345 -0.028 0.000 1.271 240 W CB -0.773 28.697 29.460 0.017 0.000 1.114 240 W HN -0.161 nan 8.180 nan 0.000 0.559 241 T N -0.063 114.560 114.554 0.115 0.000 2.737 241 T HA -0.237 4.113 4.350 0.000 0.000 0.265 241 T C 1.436 176.097 174.700 -0.065 0.000 1.038 241 T CA 1.729 63.840 62.100 0.019 0.000 1.144 241 T CB -0.325 68.554 68.868 0.018 0.000 0.866 241 T HN -0.002 nan 8.240 nan 0.000 0.434 242 E N 1.067 121.213 120.200 -0.089 0.000 2.077 242 E HA -0.023 4.327 4.350 0.000 0.000 0.193 242 E C 2.028 178.447 176.600 -0.302 0.000 0.989 242 E CA 0.704 57.015 56.400 -0.149 0.000 0.800 242 E CB -0.599 29.084 29.700 -0.029 0.000 0.746 242 E HN 0.329 nan 8.360 nan 0.000 0.452 243 L N 0.335 121.280 121.223 -0.463 0.000 2.046 243 L HA -0.203 4.137 4.340 0.000 0.000 0.208 243 L C 2.055 178.751 176.870 -0.289 0.000 1.077 243 L CA 1.681 56.236 54.840 -0.475 0.000 0.747 243 L CB -0.274 41.447 42.059 -0.563 0.000 0.896 243 L HN 0.178 nan 8.230 nan 0.000 0.432 244 K N -0.365 119.921 120.400 -0.191 0.000 2.097 244 K HA -0.155 4.165 4.320 0.000 0.000 0.206 244 K C 2.064 178.562 176.600 -0.169 0.000 1.049 244 K CA 1.333 57.534 56.287 -0.144 0.000 0.933 244 K CB -0.172 32.274 32.500 -0.090 0.000 0.717 244 K HN 0.395 nan 8.250 nan 0.000 0.442 245 A N 1.427 124.132 122.820 -0.192 0.000 1.933 245 A HA -0.160 4.160 4.320 0.000 0.000 0.218 245 A C 1.926 179.236 177.584 -0.458 0.000 1.175 245 A CA 1.284 53.181 52.037 -0.234 0.000 0.628 245 A CB -0.296 18.591 19.000 -0.188 0.000 0.814 245 A HN 0.219 nan 8.150 nan 0.000 0.444 246 R N -1.062 119.124 120.500 -0.524 0.000 2.275 246 R HA 0.250 4.590 4.340 0.000 0.000 0.199 246 R C -0.172 175.905 176.300 -0.373 0.000 0.989 246 R CA -0.057 55.599 56.100 -0.740 0.000 1.016 246 R CB -0.188 29.838 30.300 -0.457 0.000 0.918 246 R HN 0.410 nan 8.270 nan 0.000 0.473 247 L N 2.035 123.112 121.223 -0.243 0.000 2.399 247 L HA 0.330 4.670 4.340 0.000 0.000 0.265 247 L C -1.875 174.964 176.870 -0.051 0.000 1.089 247 L CA -2.440 52.330 54.840 -0.117 0.000 0.802 247 L CB 0.484 42.472 42.059 -0.118 0.000 1.180 247 L HN -0.127 nan 8.230 nan 0.000 0.454 248 P HA -0.029 nan 4.420 nan 0.000 0.262 248 P C 0.537 177.817 177.300 -0.033 0.000 1.182 248 P CA -0.014 63.075 63.100 -0.018 0.000 0.761 248 P CB 0.792 32.481 31.700 -0.019 0.000 0.795 249 S N 3.007 118.689 115.700 -0.030 0.000 2.380 249 S HA -0.256 4.214 4.470 0.000 0.000 0.229 249 S C 1.493 176.070 174.600 -0.039 0.000 1.043 249 S CA 1.488 59.666 58.200 -0.036 0.000 1.038 249 S CB -0.865 62.316 63.200 -0.030 0.000 0.872 249 S HN 0.660 nan 8.310 nan 0.000 0.456 250 E N 1.369 121.548 120.200 -0.035 0.000 2.338 250 E HA -0.035 4.315 4.350 0.000 0.000 0.197 250 E C 1.859 178.436 176.600 -0.038 0.000 1.007 250 E CA 0.934 57.313 56.400 -0.035 0.000 0.849 250 E CB -0.530 29.152 29.700 -0.031 0.000 0.774 250 E HN 0.580 nan 8.360 nan 0.000 0.506 251 V N 1.477 121.368 119.914 -0.039 0.000 2.436 251 V HA 0.056 4.176 4.120 0.000 0.000 0.240 251 V C 2.589 178.653 176.094 -0.050 0.000 1.040 251 V CA 1.214 63.491 62.300 -0.039 0.000 1.052 251 V CB -0.553 31.251 31.823 -0.031 0.000 0.707 251 V HN 0.359 nan 8.190 nan 0.000 0.469 252 A N -0.305 122.478 122.820 -0.061 0.000 2.024 252 A HA -0.249 4.071 4.320 0.000 0.000 0.220 252 A C 2.115 179.653 177.584 -0.077 0.000 1.164 252 A CA 1.905 53.896 52.037 -0.077 0.000 0.643 252 A CB -0.462 18.488 19.000 -0.082 0.000 0.806 252 A HN 0.618 nan 8.150 nan 0.000 0.451 253 E N -0.210 119.951 120.200 -0.064 0.000 2.106 253 E HA -0.186 4.164 4.350 0.000 0.000 0.192 253 E C 1.804 178.363 176.600 -0.068 0.000 0.984 253 E CA 1.430 57.793 56.400 -0.063 0.000 0.806 253 E CB -0.066 29.603 29.700 -0.050 0.000 0.750 253 E HN 0.848 nan 8.360 nan 0.000 0.458 254 K N 0.545 120.906 120.400 -0.065 0.000 2.374 254 K HA 0.121 4.441 4.320 0.000 0.000 0.196 254 K C 0.744 177.299 176.600 -0.075 0.000 1.023 254 K CA -0.127 56.121 56.287 -0.066 0.000 1.103 254 K CB 0.200 32.667 32.500 -0.056 0.000 0.848 254 K HN 0.045 nan 8.250 nan 0.000 0.528 255 L N 2.897 124.066 121.223 -0.089 0.000 2.559 255 L HA 0.044 4.384 4.340 0.000 0.000 0.274 255 L C -0.591 176.171 176.870 -0.180 0.000 1.205 255 L CA 0.019 54.789 54.840 -0.117 0.000 0.907 255 L CB 0.946 42.913 42.059 -0.153 0.000 1.153 255 L HN -0.014 nan 8.230 nan 0.000 0.490 256 V N 4.801 124.611 119.914 -0.174 0.000 2.334 256 V HA 0.182 4.302 4.120 0.000 0.000 0.267 256 V C 0.705 176.551 176.094 -0.414 0.000 1.040 256 V CA -0.520 61.647 62.300 -0.222 0.000 0.866 256 V CB 1.308 33.060 31.823 -0.118 0.000 1.019 256 V HN 0.925 nan 8.190 nan 0.000 0.468 257 T N 2.235 116.394 114.554 -0.658 0.000 2.810 257 T HA 0.882 5.232 4.350 0.000 0.000 0.277 257 T C 0.258 174.494 174.700 -0.773 0.000 0.973 257 T CA -0.068 61.220 62.100 -1.353 0.000 0.949 257 T CB 1.930 69.853 68.868 -1.575 0.000 1.075 257 T HN 1.136 nan 8.240 nan 0.000 0.537 258 G N 0.006 108.480 108.800 -0.544 0.000 2.338 258 G HA2 0.520 4.480 3.960 0.000 0.000 0.295 258 G HA3 0.520 4.480 3.960 0.000 0.000 0.295 258 G C -3.385 171.666 174.900 0.252 0.000 1.461 258 G CA -1.098 43.966 45.100 -0.060 0.000 0.817 258 G HN 0.716 nan 8.290 nan 0.000 0.556 259 P HA 0.312 nan 4.420 nan 0.000 0.272 259 P C 0.406 177.797 177.300 0.152 0.000 1.223 259 P CA -0.026 63.184 63.100 0.184 0.000 0.784 259 P CB 1.188 32.944 31.700 0.094 0.000 0.923 260 S N 1.462 117.204 115.700 0.071 0.000 2.580 260 S HA 0.208 4.678 4.470 0.000 0.000 0.274 260 S C 1.380 175.971 174.600 -0.016 0.000 1.329 260 S CA -0.694 57.499 58.200 -0.012 0.000 1.036 260 S CB 0.381 63.505 63.200 -0.127 0.000 0.919 260 S HN 0.354 nan 8.310 nan 0.000 0.515 261 L N 0.104 121.310 121.223 -0.027 0.000 2.162 261 L HA 0.333 4.673 4.340 0.000 0.000 0.205 261 L C 1.285 178.119 176.870 -0.060 0.000 1.086 261 L CA 0.790 55.609 54.840 -0.034 0.000 0.778 261 L CB -0.124 41.918 42.059 -0.029 0.000 0.928 261 L HN 0.707 nan 8.230 nan 0.000 0.446 262 E N 0.378 120.522 120.200 -0.092 0.000 2.343 262 E HA 0.360 4.710 4.350 0.000 0.000 0.278 262 E C -1.544 174.959 176.600 -0.162 0.000 0.910 262 E CA -0.463 55.873 56.400 -0.107 0.000 0.757 262 E CB 2.563 32.204 29.700 -0.098 0.000 1.218 262 E HN -0.102 nan 8.360 nan 0.000 0.435 263 K N 1.705 122.016 120.400 -0.148 0.000 2.565 263 K HA 0.415 4.735 4.320 0.000 0.000 0.249 263 K C -1.512 175.020 176.600 -0.114 0.000 0.958 263 K CA -0.412 55.759 56.287 -0.192 0.000 0.806 263 K CB 1.548 33.941 32.500 -0.178 0.000 1.194 263 K HN 0.612 nan 8.250 nan 0.000 0.434 264 S N 2.441 118.086 115.700 -0.092 0.000 2.570 264 S HA 0.586 5.056 4.470 0.000 0.000 0.270 264 S C -0.705 173.901 174.600 0.009 0.000 1.149 264 S CA -0.940 57.244 58.200 -0.026 0.000 0.837 264 S CB 1.220 64.420 63.200 -0.000 0.000 1.124 264 S HN 0.435 nan 8.310 nan 0.000 0.465 265 I N 1.638 122.227 120.570 0.032 0.000 2.339 265 I HA 0.582 4.752 4.170 0.000 0.000 0.290 265 I C 0.084 176.250 176.117 0.082 0.000 0.994 265 I CA -0.747 60.591 61.300 0.063 0.000 1.191 265 I CB 1.514 39.540 38.000 0.043 0.000 1.343 265 I HN 0.907 nan 8.210 nan 0.000 0.458 266 A N 9.493 132.384 122.820 0.118 0.000 2.249 266 A HA 0.656 4.976 4.320 0.000 0.000 0.314 266 A C -2.379 175.219 177.584 0.025 0.000 1.290 266 A CA -1.514 50.562 52.037 0.065 0.000 0.893 266 A CB 0.150 19.184 19.000 0.055 0.000 1.165 266 A HN 0.419 nan 8.150 nan 0.000 0.530 267 P HA 0.276 nan 4.420 nan 0.000 0.272 267 P C -0.857 176.382 177.300 -0.102 0.000 1.223 267 P CA -0.203 62.888 63.100 -0.016 0.000 0.784 267 P CB 0.933 32.630 31.700 -0.004 0.000 0.923 268 L N 2.742 123.901 121.223 -0.107 0.000 2.322 268 L HA 0.574 4.914 4.340 0.000 0.000 0.279 268 L C 0.783 177.657 176.870 0.006 0.000 1.036 268 L CA -0.044 54.691 54.840 -0.175 0.000 0.807 268 L CB 0.800 42.679 42.059 -0.299 0.000 1.226 268 L HN 0.491 nan 8.230 nan 0.000 0.433 269 R N 1.492 121.999 120.500 0.011 0.000 2.561 269 R HA 0.566 4.906 4.340 0.000 0.000 0.266 269 R C -1.590 174.774 176.300 0.107 0.000 1.091 269 R CA -0.356 55.783 56.100 0.065 0.000 0.927 269 R CB 1.736 31.949 30.300 -0.145 0.000 1.240 269 R HN 0.639 nan 8.270 nan 0.000 0.449 270 S N 3.308 119.119 115.700 0.185 0.000 2.475 270 S HA 0.718 5.188 4.470 0.000 0.000 0.298 270 S C -1.512 173.187 174.600 0.164 0.000 1.119 270 S CA -0.385 57.913 58.200 0.164 0.000 1.085 270 S CB 1.047 64.372 63.200 0.209 0.000 1.028 270 S HN 0.435 nan 8.310 nan 0.000 0.489 271 F N 2.480 122.414 119.950 -0.026 0.000 2.639 271 F HA 0.562 5.089 4.527 0.000 0.000 0.320 271 F C -1.878 173.929 175.800 0.013 0.000 1.128 271 F CA -0.451 57.561 58.000 0.021 0.000 1.037 271 F CB 0.917 39.920 39.000 0.005 0.000 1.288 271 F HN 0.360 nan 8.300 nan 0.000 0.463 272 V N 5.670 125.368 119.914 -0.361 0.000 2.851 272 V HA 0.629 4.749 4.120 0.000 0.000 0.307 272 V C -1.051 174.909 176.094 -0.224 0.000 1.129 272 V CA -0.838 61.319 62.300 -0.238 0.000 0.932 272 V CB 1.992 33.539 31.823 -0.460 0.000 1.024 272 V HN 0.759 nan 8.190 nan 0.000 0.426 273 V N 1.159 121.037 119.914 -0.060 0.000 2.513 273 V HA 0.796 4.917 4.120 0.000 0.000 0.299 273 V C -0.533 175.653 176.094 0.153 0.000 1.035 273 V CA -0.509 61.814 62.300 0.038 0.000 0.889 273 V CB 1.762 33.633 31.823 0.079 0.000 0.988 273 V HN 0.933 nan 8.190 nan 0.000 0.440 274 E N 5.243 125.575 120.200 0.220 0.000 2.234 274 E HA 0.493 4.843 4.350 0.000 0.000 0.266 274 E C -2.769 173.911 176.600 0.135 0.000 0.877 274 E CA -1.908 54.616 56.400 0.206 0.000 0.758 274 E CB 2.961 32.848 29.700 0.311 0.000 1.170 274 E HN 0.659 nan 8.360 nan 0.000 0.415 275 P HA 0.080 nan 4.420 nan 0.000 0.275 275 P C -0.145 177.224 177.300 0.116 0.000 1.270 275 P CA -0.200 62.966 63.100 0.110 0.000 0.791 275 P CB 0.868 32.629 31.700 0.102 0.000 1.089 276 M N -0.681 119.003 119.600 0.140 0.000 2.637 276 M HA 0.130 4.610 4.480 0.000 0.000 0.286 276 M C 0.412 176.851 176.300 0.233 0.000 1.246 276 M CA 0.284 55.692 55.300 0.180 0.000 0.978 276 M CB -0.206 32.505 32.600 0.185 0.000 1.417 276 M HN 0.355 nan 8.290 nan 0.000 0.487 277 Q N -1.282 118.610 119.800 0.153 0.000 2.578 277 Q HA 0.451 4.791 4.340 0.000 0.000 0.284 277 Q C -1.424 174.605 176.000 0.050 0.000 0.960 277 Q CA -1.085 54.746 55.803 0.046 0.000 0.809 277 Q CB 1.765 30.535 28.738 0.053 0.000 1.462 277 Q HN 0.232 nan 8.270 nan 0.000 0.392 278 H N -0.238 118.717 119.070 -0.192 0.000 3.224 278 H HA 0.491 5.047 4.556 0.000 0.000 0.331 278 H C 0.325 175.542 175.328 -0.185 0.000 1.002 278 H CA 1.049 57.014 56.048 -0.139 0.000 1.473 278 H CB 1.234 30.940 29.762 -0.095 0.000 1.830 278 H HN 1.111 nan 8.280 nan 0.000 0.485 279 G N 4.180 112.693 108.800 -0.478 0.000 2.622 279 G HA2 -0.375 3.585 3.960 0.000 0.000 0.307 279 G HA3 -0.375 3.585 3.960 0.000 0.000 0.307 279 G C 0.863 175.570 174.900 -0.321 0.000 1.226 279 G CA 0.479 45.339 45.100 -0.401 0.000 0.997 279 G HN 0.677 nan 8.290 nan 0.000 0.551 280 R N -0.292 120.070 120.500 -0.230 0.000 2.334 280 R HA 0.312 4.652 4.340 0.000 0.000 0.220 280 R C 0.525 176.718 176.300 -0.179 0.000 0.917 280 R CA -0.189 55.862 56.100 -0.082 0.000 1.073 280 R CB -0.038 30.282 30.300 0.033 0.000 1.056 280 R HN 0.338 nan 8.270 nan 0.000 0.506 281 L N 0.822 121.825 121.223 -0.367 0.000 2.275 281 L HA 0.395 4.735 4.340 0.000 0.000 0.288 281 L C -1.184 175.339 176.870 -0.578 0.000 1.046 281 L CA -0.188 54.483 54.840 -0.282 0.000 0.805 281 L CB 0.531 42.516 42.059 -0.123 0.000 1.193 281 L HN -0.151 nan 8.230 nan 0.000 0.426 282 F N 5.618 125.547 119.950 -0.034 0.000 2.477 282 F HA 0.499 5.026 4.527 0.000 0.000 0.335 282 F C -0.268 175.514 175.800 -0.030 0.000 1.130 282 F CA -0.661 57.279 58.000 -0.101 0.000 0.948 282 F CB 1.310 40.069 39.000 -0.401 0.000 1.154 282 F HN 0.241 nan 8.300 nan 0.000 0.439 283 L N 3.647 125.003 121.223 0.221 0.000 2.350 283 L HA 0.791 5.132 4.340 0.000 0.000 0.275 283 L C 0.097 177.095 176.870 0.213 0.000 1.099 283 L CA -0.611 54.327 54.840 0.163 0.000 0.808 283 L CB 1.179 43.307 42.059 0.115 0.000 1.149 283 L HN 0.766 nan 8.230 nan 0.000 0.442 284 A N 1.814 124.697 122.820 0.105 0.000 2.498 284 A HA 0.841 5.161 4.320 0.000 0.000 0.298 284 A C 0.189 177.756 177.584 -0.029 0.000 1.075 284 A CA 0.127 52.223 52.037 0.098 0.000 0.714 284 A CB 1.483 20.557 19.000 0.124 0.000 1.299 284 A HN 0.959 nan 8.150 nan 0.000 0.407 285 G N 1.166 109.917 108.800 -0.081 0.000 2.550 285 G HA2 -0.268 3.692 3.960 0.000 0.000 0.277 285 G HA3 -0.268 3.692 3.960 0.000 0.000 0.277 285 G C 0.320 175.052 174.900 -0.281 0.000 1.190 285 G CA 0.814 45.857 45.100 -0.095 0.000 0.971 285 G HN 0.788 nan 8.290 nan 0.000 0.559 286 D N 1.136 121.482 120.400 -0.089 0.000 2.350 286 D HA 0.238 4.878 4.640 0.000 0.000 0.216 286 D C 2.593 178.874 176.300 -0.032 0.000 0.968 286 D CA 1.619 55.590 54.000 -0.048 0.000 0.894 286 D CB -0.611 40.200 40.800 0.018 0.000 0.909 286 D HN 0.822 nan 8.370 nan 0.000 0.520 287 A N 0.554 123.338 122.820 -0.061 0.000 1.978 287 A HA -0.036 4.284 4.320 0.000 0.000 0.220 287 A C 2.164 179.741 177.584 -0.011 0.000 1.170 287 A CA 2.018 54.029 52.037 -0.043 0.000 0.636 287 A CB -0.195 18.787 19.000 -0.031 0.000 0.810 287 A HN 0.263 nan 8.150 nan 0.000 0.448 288 A N -1.408 121.350 122.820 -0.104 0.000 2.055 288 A HA 0.450 4.771 4.320 0.000 0.000 0.205 288 A C 0.646 178.314 177.584 0.140 0.000 1.235 288 A CA 0.928 52.950 52.037 -0.026 0.000 0.822 288 A CB 0.025 18.951 19.000 -0.124 0.000 0.903 288 A HN 0.830 nan 8.150 nan 0.000 0.473 289 H N -2.137 117.054 119.070 0.202 0.000 3.038 289 H HA 0.708 5.264 4.556 0.000 0.000 0.362 289 H C -1.408 173.987 175.328 0.112 0.000 1.167 289 H CA -1.379 54.781 56.048 0.186 0.000 1.197 289 H CB 0.498 30.246 29.762 -0.022 0.000 1.840 289 H HN -0.057 nan 8.280 nan 0.000 0.540 290 I N 2.982 123.709 120.570 0.261 0.000 2.474 290 I HA 0.422 4.592 4.170 0.000 0.000 0.294 290 I C 0.145 176.274 176.117 0.020 0.000 1.005 290 I CA -1.049 60.279 61.300 0.047 0.000 1.113 290 I CB 1.634 39.526 38.000 -0.179 0.000 1.289 290 I HN 0.684 nan 8.210 nan 0.000 0.436 291 V N 4.196 124.096 119.914 -0.024 0.000 2.769 291 V HA 0.674 4.794 4.120 0.000 0.000 0.312 291 V C -2.457 173.574 176.094 -0.106 0.000 1.058 291 V CA -2.218 60.059 62.300 -0.039 0.000 0.952 291 V CB 1.372 33.172 31.823 -0.039 0.000 1.019 291 V HN 0.570 nan 8.190 nan 0.000 0.445 292 P HA 0.207 nan 4.420 nan 0.000 0.269 292 P C -2.166 174.907 177.300 -0.378 0.000 1.209 292 P CA -1.199 61.701 63.100 -0.334 0.000 0.776 292 P CB 0.281 31.702 31.700 -0.465 0.000 0.876 293 P HA -0.121 nan 4.420 nan 0.000 0.225 293 P C 1.194 178.357 177.300 -0.229 0.000 1.148 293 P CA 1.317 64.089 63.100 -0.546 0.000 0.779 293 P CB -0.647 30.468 31.700 -0.976 0.000 0.780 294 T N -0.726 113.725 114.554 -0.171 0.000 2.760 294 T HA -0.145 4.205 4.350 0.000 0.000 0.269 294 T C 2.042 176.840 174.700 0.163 0.000 1.047 294 T CA 1.832 64.060 62.100 0.214 0.000 1.139 294 T CB -1.079 67.811 68.868 0.036 0.000 0.855 294 T HN 0.254 nan 8.240 nan 0.000 0.471 295 G N 0.121 108.949 108.800 0.048 0.000 2.939 295 G HA2 0.405 4.365 3.960 0.000 0.000 0.210 295 G HA3 0.405 4.365 3.960 0.000 0.000 0.210 295 G C 0.813 175.822 174.900 0.181 0.000 1.160 295 G CA 0.193 45.379 45.100 0.143 0.000 0.770 295 G HN 0.861 nan 8.290 nan 0.000 0.543 296 A N -0.144 122.759 122.820 0.138 0.000 2.791 296 A HA -0.152 4.168 4.320 0.000 0.000 0.292 296 A C 1.608 179.210 177.584 0.029 0.000 1.487 296 A CA 1.491 53.584 52.037 0.092 0.000 0.760 296 A CB -1.519 17.556 19.000 0.125 0.000 1.031 296 A HN 0.305 nan 8.150 nan 0.000 0.503 297 K N -1.281 119.139 120.400 0.033 0.000 2.370 297 K HA 0.136 4.456 4.320 0.000 0.000 0.194 297 K C 2.196 178.800 176.600 0.007 0.000 1.070 297 K CA 0.994 57.293 56.287 0.020 0.000 0.998 297 K CB -0.445 32.084 32.500 0.048 0.000 0.911 297 K HN 0.653 nan 8.250 nan 0.000 0.533 298 G N 2.281 111.085 108.800 0.007 0.000 2.553 298 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 298 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 298 G C 1.465 176.399 174.900 0.057 0.000 1.195 298 G CA 0.957 46.073 45.100 0.028 0.000 0.779 298 G HN 0.237 nan 8.290 nan 0.000 0.577 299 L N 0.964 122.215 121.223 0.046 0.000 2.141 299 L HA 0.074 4.414 4.340 0.000 0.000 0.209 299 L C 2.225 179.130 176.870 0.059 0.000 1.094 299 L CA 1.602 56.475 54.840 0.055 0.000 0.763 299 L CB -0.485 41.604 42.059 0.050 0.000 0.908 299 L HN 0.123 nan 8.230 nan 0.000 0.437 300 N N -0.602 118.126 118.700 0.047 0.000 2.270 300 N HA -0.092 4.648 4.740 0.000 0.000 0.181 300 N C 1.867 177.397 175.510 0.035 0.000 1.016 300 N CA 1.178 54.259 53.050 0.052 0.000 0.870 300 N CB -0.111 38.397 38.487 0.035 0.000 0.979 300 N HN 0.397 nan 8.380 nan 0.000 0.431 301 L N 0.725 121.956 121.223 0.013 0.000 2.156 301 L HA -0.039 4.301 4.340 0.000 0.000 0.208 301 L C 2.395 179.318 176.870 0.089 0.000 1.095 301 L CA 0.590 55.423 54.840 -0.012 0.000 0.770 301 L CB -0.373 41.632 42.059 -0.090 0.000 0.914 301 L HN 0.094 nan 8.230 nan 0.000 0.439 302 A N 0.188 123.084 122.820 0.126 0.000 1.902 302 A HA -0.183 4.137 4.320 0.000 0.000 0.217 302 A C 2.547 180.182 177.584 0.085 0.000 1.181 302 A CA 1.681 53.788 52.037 0.116 0.000 0.623 302 A CB -0.635 18.417 19.000 0.087 0.000 0.818 302 A HN 0.394 nan 8.150 nan 0.000 0.443 303 A N 0.444 123.311 122.820 0.078 0.000 1.883 303 A HA -0.146 4.174 4.320 0.000 0.000 0.217 303 A C 2.488 180.117 177.584 0.074 0.000 1.186 303 A CA 2.575 54.669 52.037 0.095 0.000 0.624 303 A CB -1.053 18.027 19.000 0.133 0.000 0.822 303 A HN 0.961 nan 8.150 nan 0.000 0.444 304 S N -0.111 115.558 115.700 -0.051 0.000 2.428 304 S HA -0.123 4.347 4.470 0.000 0.000 0.230 304 S C 1.310 175.826 174.600 -0.141 0.000 1.014 304 S CA 1.207 59.215 58.200 -0.320 0.000 0.957 304 S CB -0.398 62.395 63.200 -0.679 0.000 0.784 304 S HN 0.507 nan 8.310 nan 0.000 0.499 305 D N 1.772 122.167 120.400 -0.009 0.000 2.097 305 D HA -0.004 4.636 4.640 0.000 0.000 0.197 305 D C 2.054 178.471 176.300 0.196 0.000 0.984 305 D CA 0.805 54.871 54.000 0.111 0.000 0.826 305 D CB -0.559 40.346 40.800 0.175 0.000 0.973 305 D HN 0.279 nan 8.370 nan 0.000 0.460 306 V N 0.376 120.372 119.914 0.137 0.000 2.515 306 V HA -0.174 3.947 4.120 0.000 0.000 0.250 306 V C 2.468 178.659 176.094 0.160 0.000 1.058 306 V CA 1.743 64.119 62.300 0.126 0.000 1.064 306 V CB -0.238 31.636 31.823 0.085 0.000 0.675 306 V HN 0.197 nan 8.190 nan 0.000 0.461 307 S N -0.822 114.975 115.700 0.161 0.000 2.406 307 S HA -0.161 4.309 4.470 0.000 0.000 0.228 307 S C 2.009 176.739 174.600 0.218 0.000 1.020 307 S CA 2.056 60.398 58.200 0.236 0.000 0.965 307 S CB -0.191 63.199 63.200 0.318 0.000 0.798 307 S HN 0.689 nan 8.310 nan 0.000 0.488 308 T N 2.536 117.179 114.554 0.149 0.000 2.809 308 T HA 0.075 4.425 4.350 0.000 0.000 0.260 308 T C 1.659 176.462 174.700 0.170 0.000 1.039 308 T CA 1.018 63.203 62.100 0.142 0.000 1.141 308 T CB -0.524 68.407 68.868 0.105 0.000 0.869 308 T HN 0.250 nan 8.240 nan 0.000 0.437 309 L N 0.900 122.241 121.223 0.196 0.000 2.081 309 L HA -0.095 4.245 4.340 0.000 0.000 0.212 309 L C 2.118 178.944 176.870 -0.074 0.000 1.080 309 L CA 1.683 56.461 54.840 -0.103 0.000 0.754 309 L CB -1.023 40.907 42.059 -0.215 0.000 0.893 309 L HN 0.342 nan 8.230 nan 0.000 0.433 310 Y N 0.439 120.705 120.300 -0.056 0.000 2.089 310 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 310 Y C 2.717 178.600 175.900 -0.027 0.000 1.139 310 Y CA 1.970 60.049 58.100 -0.035 0.000 1.123 310 Y CB -0.418 38.046 38.460 0.007 0.000 0.980 310 Y HN 0.099 nan 8.280 nan 0.000 0.493 311 R N -0.099 120.260 120.500 -0.235 0.000 2.152 311 R HA -0.111 4.229 4.340 0.000 0.000 0.232 311 R C 2.192 178.365 176.300 -0.211 0.000 1.117 311 R CA 1.567 57.487 56.100 -0.300 0.000 0.981 311 R CB -0.295 29.956 30.300 -0.083 0.000 0.870 311 R HN 0.421 nan 8.270 nan 0.000 0.451 312 L N -0.265 120.857 121.223 -0.168 0.000 2.202 312 L HA -0.041 4.299 4.340 0.000 0.000 0.205 312 L C 1.971 178.694 176.870 -0.245 0.000 1.083 312 L CA 0.624 55.354 54.840 -0.183 0.000 0.790 312 L CB -0.167 41.782 42.059 -0.183 0.000 0.942 312 L HN 0.152 nan 8.230 nan 0.000 0.452 313 L N -0.504 120.558 121.223 -0.268 0.000 2.201 313 L HA -0.183 4.157 4.340 0.000 0.000 0.212 313 L C 2.428 179.292 176.870 -0.010 0.000 1.105 313 L CA 0.863 55.595 54.840 -0.180 0.000 0.775 313 L CB -0.290 41.718 42.059 -0.086 0.000 0.913 313 L HN 0.267 nan 8.230 nan 0.000 0.440 314 L N -0.446 120.695 121.223 -0.137 0.000 2.027 314 L HA -0.188 4.152 4.340 0.000 0.000 0.206 314 L C 2.757 179.593 176.870 -0.058 0.000 1.074 314 L CA 1.233 56.005 54.840 -0.114 0.000 0.745 314 L CB -0.251 41.630 42.059 -0.297 0.000 0.898 314 L HN 0.212 nan 8.230 nan 0.000 0.433 315 K N -0.236 120.103 120.400 -0.102 0.000 2.057 315 K HA -0.145 4.175 4.320 0.000 0.000 0.207 315 K C 2.084 178.644 176.600 -0.067 0.000 1.049 315 K CA 1.412 57.655 56.287 -0.073 0.000 0.931 315 K CB -0.365 32.087 32.500 -0.079 0.000 0.714 315 K HN 0.307 nan 8.250 nan 0.000 0.440 316 A N 0.462 123.213 122.820 -0.115 0.000 1.940 316 A HA -0.185 4.135 4.320 0.000 0.000 0.219 316 A C 1.958 179.418 177.584 -0.207 0.000 1.176 316 A CA 1.461 53.390 52.037 -0.181 0.000 0.631 316 A CB -0.547 18.267 19.000 -0.309 0.000 0.814 316 A HN 0.270 nan 8.150 nan 0.000 0.446 317 Y N -1.241 119.056 120.300 -0.006 0.000 2.205 317 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 317 Y C 2.696 178.594 175.900 -0.004 0.000 1.119 317 Y CA 1.112 59.221 58.100 0.014 0.000 1.117 317 Y CB -0.315 38.156 38.460 0.018 0.000 1.037 317 Y HN 0.082 nan 8.280 nan 0.000 0.510 318 R N 0.404 120.991 120.500 0.145 0.000 2.081 318 R HA -0.140 4.200 4.340 0.000 0.000 0.235 318 R C 1.277 177.599 176.300 0.037 0.000 1.131 318 R CA 1.778 57.919 56.100 0.069 0.000 0.960 318 R CB -0.224 30.094 30.300 0.029 0.000 0.856 318 R HN 0.478 nan 8.270 nan 0.000 0.436 319 E N -1.174 119.035 120.200 0.015 0.000 2.481 319 E HA 0.112 4.463 4.350 0.000 0.000 0.198 319 E C 0.680 177.277 176.600 -0.006 0.000 1.027 319 E CA 0.270 56.670 56.400 -0.000 0.000 0.900 319 E CB 0.972 30.665 29.700 -0.013 0.000 0.993 319 E HN 0.489 nan 8.360 nan 0.000 0.482 320 G N 2.571 111.366 108.800 -0.009 0.000 2.186 320 G HA2 -0.385 3.575 3.960 0.000 0.000 0.266 320 G HA3 -0.385 3.575 3.960 0.000 0.000 0.266 320 G C 0.636 175.517 174.900 -0.031 0.000 0.982 320 G CA 0.366 45.453 45.100 -0.022 0.000 0.670 320 G HN 0.235 nan 8.290 nan 0.000 0.533 321 R N 0.793 121.271 120.500 -0.036 0.000 4.792 321 R HA 0.323 4.663 4.340 0.000 0.000 0.205 321 R C 2.154 178.425 176.300 -0.049 0.000 1.875 321 R CA 0.323 56.403 56.100 -0.035 0.000 1.588 321 R CB -0.393 29.889 30.300 -0.031 0.000 1.401 321 R HN 0.293 nan 8.270 nan 0.000 0.834 322 G N 1.409 110.181 108.800 -0.047 0.000 2.498 322 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 322 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 322 G C 1.335 176.230 174.900 -0.009 0.000 1.119 322 G CA 0.375 45.451 45.100 -0.040 0.000 0.766 322 G HN 0.501 nan 8.290 nan 0.000 0.552 323 E N 0.986 121.184 120.200 -0.003 0.000 2.274 323 E HA -0.060 4.291 4.350 0.000 0.000 0.194 323 E C 2.220 178.826 176.600 0.011 0.000 0.996 323 E CA 0.330 56.737 56.400 0.013 0.000 0.840 323 E CB -0.590 29.117 29.700 0.011 0.000 0.772 323 E HN 0.479 nan 8.360 nan 0.000 0.491 324 L N 0.616 121.832 121.223 -0.012 0.000 2.456 324 L HA -0.039 4.301 4.340 0.000 0.000 0.224 324 L C 2.391 179.258 176.870 -0.004 0.000 1.148 324 L CA 0.385 55.218 54.840 -0.011 0.000 0.825 324 L CB -0.473 41.568 42.059 -0.030 0.000 0.937 324 L HN 0.065 nan 8.230 nan 0.000 0.450 325 L N -0.569 120.643 121.223 -0.018 0.000 2.465 325 L HA -0.101 4.239 4.340 0.000 0.000 0.224 325 L C 2.360 179.336 176.870 0.177 0.000 1.145 325 L CA 0.472 55.307 54.840 -0.008 0.000 0.834 325 L CB -0.346 41.657 42.059 -0.094 0.000 0.944 325 L HN 0.228 nan 8.230 nan 0.000 0.451 326 E N 0.262 120.546 120.200 0.141 0.000 2.347 326 E HA -0.081 4.269 4.350 0.000 0.000 0.196 326 E C 1.916 178.599 176.600 0.139 0.000 1.008 326 E CA 0.504 56.993 56.400 0.149 0.000 0.852 326 E CB 0.119 29.875 29.700 0.093 0.000 0.783 326 E HN 0.445 nan 8.360 nan 0.000 0.505 327 R N -0.252 120.316 120.500 0.114 0.000 2.299 327 R HA -0.039 4.301 4.340 0.000 0.000 0.197 327 R C 1.878 178.245 176.300 0.112 0.000 0.971 327 R CA 0.009 56.161 56.100 0.087 0.000 1.030 327 R CB -0.198 30.132 30.300 0.049 0.000 0.932 327 R HN 0.221 nan 8.270 nan 0.000 0.477 328 Y N 1.913 122.246 120.300 0.056 0.000 2.053 328 Y HA -0.298 4.252 4.550 0.000 0.000 0.277 328 Y C 2.235 178.179 175.900 0.073 0.000 1.159 328 Y CA 1.964 60.096 58.100 0.052 0.000 1.125 328 Y CB -0.390 38.125 38.460 0.093 0.000 0.969 328 Y HN -0.089 nan 8.280 nan 0.000 0.492 329 S N 0.430 116.112 115.700 -0.030 0.000 2.383 329 S HA -0.230 4.240 4.470 0.000 0.000 0.229 329 S C 2.213 176.769 174.600 -0.073 0.000 1.030 329 S CA 1.142 59.282 58.200 -0.099 0.000 1.002 329 S CB -0.847 62.388 63.200 0.059 0.000 0.829 329 S HN 0.657 nan 8.310 nan 0.000 0.467 330 A N 1.144 123.953 122.820 -0.020 0.000 1.929 330 A HA 0.091 4.411 4.320 0.000 0.000 0.216 330 A C 2.046 179.607 177.584 -0.038 0.000 1.176 330 A CA 0.802 52.834 52.037 -0.009 0.000 0.628 330 A CB -0.525 18.482 19.000 0.011 0.000 0.816 330 A HN 0.473 nan 8.150 nan 0.000 0.444 331 I N -0.636 119.895 120.570 -0.065 0.000 2.163 331 I HA -0.289 3.881 4.170 0.000 0.000 0.240 331 I C 2.466 178.505 176.117 -0.130 0.000 1.081 331 I CA 1.098 62.351 61.300 -0.079 0.000 1.353 331 I CB -0.590 37.372 38.000 -0.063 0.000 1.054 331 I HN 0.342 nan 8.210 nan 0.000 0.407 332 C N 0.841 120.001 119.300 -0.233 0.000 2.413 332 C HA -0.141 4.319 4.460 0.000 0.000 0.276 332 C C 2.755 177.645 174.990 -0.166 0.000 1.248 332 C CA 0.678 59.545 59.018 -0.251 0.000 1.742 332 C CB -1.080 26.414 27.740 -0.411 0.000 2.017 332 C HN 0.455 nan 8.230 nan 0.000 0.481 333 L N 0.099 121.257 121.223 -0.108 0.000 2.156 333 L HA -0.098 4.242 4.340 0.000 0.000 0.208 333 L C 2.839 179.732 176.870 0.038 0.000 1.095 333 L CA 1.199 56.016 54.840 -0.039 0.000 0.770 333 L CB -0.629 41.468 42.059 0.063 0.000 0.914 333 L HN 0.336 nan 8.230 nan 0.000 0.439 334 R N -0.059 120.454 120.500 0.022 0.000 2.112 334 R HA -0.249 4.091 4.340 0.000 0.000 0.242 334 R C 2.425 178.729 176.300 0.006 0.000 1.137 334 R CA 1.935 58.053 56.100 0.030 0.000 0.944 334 R CB -0.427 29.871 30.300 -0.002 0.000 0.857 334 R HN 0.278 nan 8.270 nan 0.000 0.435 335 R N 0.777 121.244 120.500 -0.056 0.000 2.066 335 R HA -0.084 4.256 4.340 0.000 0.000 0.232 335 R C 2.294 178.523 176.300 -0.118 0.000 1.131 335 R CA 1.361 57.409 56.100 -0.087 0.000 0.955 335 R CB -0.227 29.986 30.300 -0.146 0.000 0.851 335 R HN 0.160 nan 8.270 nan 0.000 0.432 336 I N -0.687 119.762 120.570 -0.202 0.000 2.127 336 I HA -0.332 3.838 4.170 0.000 0.000 0.241 336 I C 1.956 177.879 176.117 -0.324 0.000 1.075 336 I CA 1.714 62.797 61.300 -0.361 0.000 1.334 336 I CB -0.355 37.339 38.000 -0.511 0.000 1.040 336 I HN 0.348 nan 8.210 nan 0.000 0.405 337 W N 1.235 122.451 121.300 -0.141 0.000 2.358 337 W HA -0.186 4.475 4.660 0.000 0.000 0.303 337 W C 2.643 179.121 176.519 -0.069 0.000 1.208 337 W CA 0.912 58.181 57.345 -0.127 0.000 1.274 337 W CB -0.133 29.232 29.460 -0.159 0.000 1.138 337 W HN -0.036 nan 8.180 nan 0.000 0.515 338 K N -0.241 120.253 120.400 0.156 0.000 2.097 338 K HA -0.132 4.188 4.320 0.000 0.000 0.206 338 K C 2.171 178.844 176.600 0.122 0.000 1.049 338 K CA 1.370 57.727 56.287 0.116 0.000 0.933 338 K CB -0.447 32.086 32.500 0.055 0.000 0.717 338 K HN 0.117 nan 8.250 nan 0.000 0.442 339 A N 1.373 124.228 122.820 0.059 0.000 1.929 339 A HA -0.127 4.193 4.320 0.000 0.000 0.216 339 A C 1.841 179.501 177.584 0.128 0.000 1.176 339 A CA 1.072 53.162 52.037 0.089 0.000 0.628 339 A CB -0.151 18.843 19.000 -0.010 0.000 0.816 339 A HN 0.139 nan 8.150 nan 0.000 0.444 340 E N -0.200 120.025 120.200 0.043 0.000 2.118 340 E HA -0.207 4.143 4.350 0.000 0.000 0.195 340 E C 2.153 178.914 176.600 0.268 0.000 0.992 340 E CA 1.028 57.475 56.400 0.078 0.000 0.804 340 E CB -0.281 29.380 29.700 -0.064 0.000 0.741 340 E HN 0.631 nan 8.360 nan 0.000 0.458 341 R N -0.171 120.519 120.500 0.315 0.000 2.073 341 R HA -0.095 4.245 4.340 0.000 0.000 0.229 341 R C 2.306 178.924 176.300 0.530 0.000 1.120 341 R CA 0.694 57.050 56.100 0.427 0.000 0.967 341 R CB -0.324 30.157 30.300 0.302 0.000 0.862 341 R HN 0.111 nan 8.270 nan 0.000 0.436 342 F N 1.454 121.553 119.950 0.249 0.000 2.102 342 F HA -0.142 4.385 4.527 0.000 0.000 0.298 342 F C 2.177 178.130 175.800 0.256 0.000 1.105 342 F CA 1.806 59.945 58.000 0.233 0.000 1.239 342 F CB -0.373 38.703 39.000 0.128 0.000 0.991 342 F HN -0.052 nan 8.300 nan 0.000 0.474 343 S N -0.364 115.428 115.700 0.153 0.000 2.382 343 S HA -0.244 4.226 4.470 0.000 0.000 0.228 343 S C 1.585 176.186 174.600 0.002 0.000 1.027 343 S CA 1.281 59.472 58.200 -0.014 0.000 0.991 343 S CB -0.993 62.239 63.200 0.054 0.000 0.823 343 S HN 0.748 nan 8.310 nan 0.000 0.469 344 W N 1.109 122.430 121.300 0.034 0.000 2.379 344 W HA -0.118 4.543 4.660 0.000 0.000 0.307 344 W C 1.954 178.502 176.519 0.049 0.000 1.200 344 W CA 1.002 58.406 57.345 0.099 0.000 1.297 344 W CB -0.726 28.846 29.460 0.187 0.000 1.140 344 W HN 0.359 nan 8.180 nan 0.000 0.507 345 W N 1.153 122.171 121.300 -0.470 0.000 2.333 345 W HA -0.281 4.379 4.660 0.000 0.000 0.316 345 W C 2.387 178.556 176.519 -0.583 0.000 1.215 345 W CA 2.998 59.907 57.345 -0.727 0.000 1.278 345 W CB -0.842 28.419 29.460 -0.331 0.000 1.154 345 W HN -0.192 nan 8.180 nan 0.000 0.486 346 M N 0.140 119.386 119.600 -0.590 0.000 2.082 346 M HA -0.223 4.257 4.480 0.000 0.000 0.258 346 M C 1.832 177.829 176.300 -0.506 0.000 1.069 346 M CA 2.428 57.325 55.300 -0.672 0.000 1.102 346 M CB -1.983 30.268 32.600 -0.582 0.000 1.336 346 M HN 0.017 nan 8.290 nan 0.000 0.404 347 T N 0.988 115.307 114.554 -0.391 0.000 2.652 347 T HA -0.114 4.236 4.350 0.000 0.000 0.267 347 T C 1.883 176.493 174.700 -0.150 0.000 1.039 347 T CA 2.243 64.186 62.100 -0.262 0.000 1.153 347 T CB -0.484 68.121 68.868 -0.439 0.000 0.863 347 T HN 0.616 nan 8.240 nan 0.000 0.428 348 S N 1.649 117.132 115.700 -0.362 0.000 2.474 348 S HA -0.050 4.420 4.470 0.000 0.000 0.235 348 S C 2.123 176.530 174.600 -0.322 0.000 0.997 348 S CA 0.930 58.977 58.200 -0.255 0.000 0.949 348 S CB -0.718 62.109 63.200 -0.622 0.000 0.766 348 S HN 0.520 nan 8.310 nan 0.000 0.517 349 V N -1.824 117.746 119.914 -0.573 0.000 3.307 349 V HA 0.397 4.518 4.120 0.000 0.000 0.253 349 V C 1.763 177.667 176.094 -0.317 0.000 1.149 349 V CA 0.315 62.290 62.300 -0.540 0.000 1.112 349 V CB -0.716 30.532 31.823 -0.958 0.000 0.777 349 V HN 0.454 nan 8.190 nan 0.000 0.464 350 L N -0.536 120.541 121.223 -0.244 0.000 2.554 350 L HA 0.397 4.737 4.340 0.000 0.000 0.225 350 L C 0.758 177.543 176.870 -0.141 0.000 1.104 350 L CA 0.164 54.927 54.840 -0.129 0.000 0.866 350 L CB -0.201 41.794 42.059 -0.106 0.000 1.047 350 L HN 0.397 nan 8.230 nan 0.000 0.468 351 H N -0.744 118.238 119.070 -0.146 0.000 2.595 351 H HA 0.425 4.982 4.556 0.000 0.000 0.346 351 H C -0.201 175.046 175.328 -0.135 0.000 1.181 351 H CA -0.744 55.135 56.048 -0.282 0.000 1.242 351 H CB 1.158 30.521 29.762 -0.665 0.000 1.652 351 H HN -0.136 nan 8.280 nan 0.000 0.548 352 R N 1.868 122.297 120.500 -0.119 0.000 2.229 352 R HA 0.282 4.623 4.340 0.000 0.000 0.328 352 R C -1.464 174.817 176.300 -0.033 0.000 1.009 352 R CA -0.331 55.777 56.100 0.014 0.000 0.864 352 R CB 0.101 30.410 30.300 0.013 0.000 1.085 352 R HN 0.319 nan 8.270 nan 0.000 0.453 353 F N 5.119 125.176 119.950 0.178 0.000 2.379 353 F HA 0.403 4.930 4.527 0.000 0.000 0.332 353 F C -1.440 174.465 175.800 0.176 0.000 1.096 353 F CA -2.374 55.776 58.000 0.249 0.000 1.105 353 F CB 0.961 40.084 39.000 0.205 0.000 1.189 353 F HN 0.506 nan 8.300 nan 0.000 0.515 354 P HA -0.058 nan 4.420 nan 0.000 0.264 354 P C -0.581 176.839 177.300 0.199 0.000 1.179 354 P CA 0.478 63.706 63.100 0.214 0.000 0.763 354 P CB 0.248 32.057 31.700 0.181 0.000 0.806 355 D N 0.064 120.552 120.400 0.146 0.000 2.704 355 D HA -0.160 4.480 4.640 0.000 0.000 0.232 355 D C -0.444 175.930 176.300 0.123 0.000 1.183 355 D CA 1.167 55.239 54.000 0.119 0.000 0.647 355 D CB -1.599 39.261 40.800 0.100 0.000 1.013 355 D HN 0.263 nan 8.370 nan 0.000 0.415 356 T N 1.385 116.021 114.554 0.137 0.000 2.738 356 T HA 0.239 4.589 4.350 0.000 0.000 0.298 356 T C 0.425 175.189 174.700 0.108 0.000 0.962 356 T CA -0.867 61.310 62.100 0.129 0.000 0.972 356 T CB 0.996 69.962 68.868 0.162 0.000 0.928 356 T HN 0.188 nan 8.240 nan 0.000 0.474 357 D N 2.675 123.140 120.400 0.109 0.000 2.363 357 D HA 0.251 4.891 4.640 0.000 0.000 0.240 357 D C 1.435 177.807 176.300 0.120 0.000 1.236 357 D CA -0.483 53.584 54.000 0.112 0.000 0.927 357 D CB 0.479 41.351 40.800 0.120 0.000 1.150 357 D HN 0.367 nan 8.370 nan 0.000 0.458 358 A N 0.420 123.312 122.820 0.118 0.000 1.940 358 A HA -0.171 4.149 4.320 0.000 0.000 0.219 358 A C 1.920 179.578 177.584 0.124 0.000 1.176 358 A CA 1.408 53.509 52.037 0.107 0.000 0.631 358 A CB -1.105 17.956 19.000 0.102 0.000 0.814 358 A HN 0.608 nan 8.150 nan 0.000 0.446 359 F N 1.315 121.283 119.950 0.030 0.000 2.102 359 F HA -0.139 4.388 4.527 0.000 0.000 0.298 359 F C 2.530 178.347 175.800 0.027 0.000 1.105 359 F CA 1.948 59.964 58.000 0.028 0.000 1.239 359 F CB -0.368 38.646 39.000 0.024 0.000 0.991 359 F HN 0.195 nan 8.300 nan 0.000 0.474 360 S N -0.138 115.568 115.700 0.010 0.000 2.402 360 S HA -0.222 4.249 4.470 0.000 0.000 0.229 360 S C 1.900 176.431 174.600 -0.116 0.000 1.021 360 S CA 1.194 59.338 58.200 -0.093 0.000 0.974 360 S CB -0.421 62.798 63.200 0.031 0.000 0.800 360 S HN 0.511 nan 8.310 nan 0.000 0.484 361 Q N 0.618 120.391 119.800 -0.046 0.000 2.050 361 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 361 Q C 2.436 178.394 176.000 -0.070 0.000 0.980 361 Q CA 1.044 56.832 55.803 -0.025 0.000 0.840 361 Q CB -0.017 28.731 28.738 0.016 0.000 0.898 361 Q HN 0.235 nan 8.270 nan 0.000 0.424 362 R N 0.191 120.623 120.500 -0.114 0.000 2.096 362 R HA -0.089 4.251 4.340 0.000 0.000 0.235 362 R C 2.097 178.277 176.300 -0.201 0.000 1.127 362 R CA 0.823 56.844 56.100 -0.132 0.000 0.968 362 R CB -0.345 29.877 30.300 -0.130 0.000 0.861 362 R HN 0.339 nan 8.270 nan 0.000 0.440 363 I N 1.028 121.382 120.570 -0.360 0.000 2.394 363 I HA -0.234 3.936 4.170 0.000 0.000 0.251 363 I C 2.491 178.526 176.117 -0.136 0.000 1.136 363 I CA 1.099 62.229 61.300 -0.283 0.000 1.425 363 I CB -0.951 36.818 38.000 -0.385 0.000 1.079 363 I HN 0.284 nan 8.210 nan 0.000 0.425 364 Q N 0.671 120.392 119.800 -0.132 0.000 2.079 364 Q HA -0.253 4.088 4.340 0.000 0.000 0.200 364 Q C 2.247 178.189 176.000 -0.096 0.000 0.974 364 Q CA 1.595 57.330 55.803 -0.114 0.000 0.840 364 Q CB 0.001 28.682 28.738 -0.094 0.000 0.898 364 Q HN 0.528 nan 8.270 nan 0.000 0.430 365 Q N -0.587 119.183 119.800 -0.051 0.000 2.084 365 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 365 Q C 1.705 177.708 176.000 0.006 0.000 0.978 365 Q CA 1.937 57.743 55.803 0.006 0.000 0.844 365 Q CB 0.095 28.873 28.738 0.067 0.000 0.898 365 Q HN 0.392 nan 8.270 nan 0.000 0.426 366 T N 1.163 115.724 114.554 0.011 0.000 2.821 366 T HA -0.101 4.250 4.350 0.000 0.000 0.267 366 T C 1.430 176.198 174.700 0.114 0.000 1.046 366 T CA 1.039 63.173 62.100 0.058 0.000 1.139 366 T CB -0.116 68.766 68.868 0.024 0.000 0.871 366 T HN 0.328 nan 8.240 nan 0.000 0.454 367 E N 1.215 121.485 120.200 0.117 0.000 2.070 367 E HA -0.111 4.239 4.350 0.000 0.000 0.197 367 E C 2.270 179.031 176.600 0.268 0.000 1.004 367 E CA 1.010 57.589 56.400 0.298 0.000 0.805 367 E CB -0.410 29.398 29.700 0.180 0.000 0.744 367 E HN 0.467 nan 8.360 nan 0.000 0.451 368 L N 0.671 121.848 121.223 -0.078 0.000 2.056 368 L HA -0.169 4.171 4.340 0.000 0.000 0.207 368 L C 2.418 179.127 176.870 -0.268 0.000 1.078 368 L CA 1.133 55.759 54.840 -0.356 0.000 0.749 368 L CB -0.318 41.158 42.059 -0.971 0.000 0.901 368 L HN 0.092 nan 8.230 nan 0.000 0.433 369 E N -0.907 119.237 120.200 -0.094 0.000 2.110 369 E HA -0.263 4.087 4.350 0.000 0.000 0.193 369 E C 1.951 178.632 176.600 0.136 0.000 0.988 369 E CA 1.391 57.881 56.400 0.149 0.000 0.804 369 E CB -0.123 29.712 29.700 0.225 0.000 0.745 369 E HN 0.438 nan 8.360 nan 0.000 0.458 370 Y N -0.042 120.293 120.300 0.059 0.000 2.153 370 Y HA -0.228 4.322 4.550 0.000 0.000 0.289 370 Y C 1.709 177.582 175.900 -0.044 0.000 1.127 370 Y CA 1.453 59.542 58.100 -0.018 0.000 1.131 370 Y CB -0.409 37.997 38.460 -0.089 0.000 0.995 370 Y HN -0.001 nan 8.280 nan 0.000 0.505 371 Y N -0.866 119.335 120.300 -0.166 0.000 2.352 371 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 371 Y C 2.048 177.839 175.900 -0.183 0.000 1.136 371 Y CA 0.844 58.798 58.100 -0.244 0.000 1.227 371 Y CB -0.225 38.282 38.460 0.079 0.000 0.991 371 Y HN 0.174 nan 8.280 nan 0.000 0.545 372 L N -1.438 119.808 121.223 0.039 0.000 2.341 372 L HA 0.078 4.418 4.340 0.000 0.000 0.214 372 L C 2.256 179.128 176.870 0.004 0.000 1.115 372 L CA 1.426 56.291 54.840 0.042 0.000 0.820 372 L CB -0.995 41.123 42.059 0.098 0.000 0.944 372 L HN 0.182 nan 8.230 nan 0.000 0.452 373 G N -2.553 106.213 108.800 -0.056 0.000 3.020 373 G HA2 0.022 3.982 3.960 0.000 0.000 0.217 373 G HA3 0.022 3.982 3.960 0.000 0.000 0.217 373 G C 0.538 175.375 174.900 -0.106 0.000 1.144 373 G CA 0.313 45.388 45.100 -0.042 0.000 0.760 373 G HN 0.261 nan 8.290 nan 0.000 0.548 374 S N 0.167 115.724 115.700 -0.237 0.000 2.437 374 S HA 0.319 4.790 4.470 0.000 0.000 0.305 374 S C 1.161 175.662 174.600 -0.166 0.000 1.109 374 S CA -0.499 57.555 58.200 -0.244 0.000 1.099 374 S CB 1.232 64.128 63.200 -0.506 0.000 1.004 374 S HN 0.143 nan 8.310 nan 0.000 0.475 375 E N 3.546 123.694 120.200 -0.087 0.000 2.171 375 E HA -0.185 4.165 4.350 0.000 0.000 0.197 375 E C 1.983 178.549 176.600 -0.056 0.000 0.997 375 E CA 1.602 57.969 56.400 -0.054 0.000 0.810 375 E CB -0.351 29.332 29.700 -0.029 0.000 0.738 375 E HN 0.765 nan 8.360 nan 0.000 0.467 376 A N 0.548 123.324 122.820 -0.073 0.000 1.930 376 A HA 0.064 4.385 4.320 0.000 0.000 0.215 376 A C 2.442 179.978 177.584 -0.080 0.000 1.176 376 A CA 1.402 53.408 52.037 -0.050 0.000 0.632 376 A CB -0.653 18.335 19.000 -0.019 0.000 0.819 376 A HN 0.318 nan 8.150 nan 0.000 0.445 377 G N 0.075 108.737 108.800 -0.231 0.000 2.404 377 G HA2 -0.155 3.806 3.960 0.000 0.000 0.215 377 G HA3 -0.155 3.806 3.960 0.000 0.000 0.215 377 G C 1.526 176.425 174.900 -0.002 0.000 1.174 377 G CA 0.998 45.938 45.100 -0.266 0.000 0.780 377 G HN 0.404 nan 8.290 nan 0.000 0.537 378 L N 0.645 121.842 121.223 -0.044 0.000 2.131 378 L HA -0.058 4.282 4.340 0.000 0.000 0.210 378 L C 3.316 180.199 176.870 0.022 0.000 1.092 378 L CA 0.953 55.800 54.840 0.011 0.000 0.759 378 L CB -0.267 41.787 42.059 -0.008 0.000 0.903 378 L HN 0.328 nan 8.230 nan 0.000 0.435 379 A N -0.195 122.629 122.820 0.006 0.000 2.016 379 A HA -0.144 4.176 4.320 0.000 0.000 0.217 379 A C 2.405 179.992 177.584 0.005 0.000 1.162 379 A CA 1.683 53.723 52.037 0.006 0.000 0.662 379 A CB -0.677 18.323 19.000 -0.001 0.000 0.812 379 A HN 0.507 nan 8.150 nan 0.000 0.450 380 T N -1.597 112.968 114.554 0.019 0.000 2.857 380 T HA -0.012 4.338 4.350 0.000 0.000 0.266 380 T C 1.819 176.500 174.700 -0.032 0.000 1.048 380 T CA 1.278 63.375 62.100 -0.004 0.000 1.139 380 T CB -0.528 68.356 68.868 0.027 0.000 0.874 380 T HN 0.317 nan 8.240 nan 0.000 0.455 381 I N 1.999 122.587 120.570 0.030 0.000 2.179 381 I HA -0.076 4.094 4.170 0.000 0.000 0.242 381 I C 3.234 179.389 176.117 0.064 0.000 1.088 381 I CA 1.243 62.626 61.300 0.138 0.000 1.357 381 I CB -0.645 37.471 38.000 0.194 0.000 1.051 381 I HN 0.340 nan 8.210 nan 0.000 0.409 382 A N 1.378 124.225 122.820 0.045 0.000 1.858 382 A HA -0.255 4.065 4.320 0.000 0.000 0.216 382 A C 2.260 179.851 177.584 0.012 0.000 1.190 382 A CA 2.025 54.091 52.037 0.047 0.000 0.617 382 A CB -0.909 18.111 19.000 0.034 0.000 0.827 382 A HN 0.632 nan 8.150 nan 0.000 0.443 383 E N -0.480 119.701 120.200 -0.031 0.000 2.160 383 E HA -0.213 4.137 4.350 0.000 0.000 0.195 383 E C 1.488 178.004 176.600 -0.141 0.000 0.991 383 E CA 1.322 57.689 56.400 -0.056 0.000 0.810 383 E CB -0.471 29.199 29.700 -0.049 0.000 0.742 383 E HN 0.597 nan 8.360 nan 0.000 0.466 384 N N -0.332 118.195 118.700 -0.288 0.000 2.354 384 N HA -0.107 4.633 4.740 0.000 0.000 0.179 384 N C 1.449 176.526 175.510 -0.721 0.000 1.021 384 N CA 0.873 53.551 53.050 -0.619 0.000 0.887 384 N CB -0.107 37.700 38.487 -1.132 0.000 0.974 384 N HN 0.283 nan 8.380 nan 0.000 0.437 385 Y N 1.986 121.971 120.300 -0.524 0.000 2.243 385 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 385 Y C 2.385 178.250 175.900 -0.059 0.000 1.124 385 Y CA 0.933 58.921 58.100 -0.188 0.000 1.159 385 Y CB -0.173 38.308 38.460 0.034 0.000 1.008 385 Y HN -0.126 nan 8.280 nan 0.000 0.527 386 V N -1.674 118.284 119.914 0.073 0.000 2.626 386 V HA 0.238 4.359 4.120 0.000 0.000 0.252 386 V C 0.921 176.993 176.094 -0.037 0.000 1.067 386 V CA 0.976 63.297 62.300 0.035 0.000 1.081 386 V CB -1.301 30.562 31.823 0.067 0.000 0.686 386 V HN 0.654 nan 8.190 nan 0.000 0.468 387 G N 0.381 109.135 108.800 -0.077 0.000 3.400 387 G HA2 0.086 4.046 3.960 0.000 0.000 0.679 387 G HA3 0.086 4.046 3.960 0.000 0.000 0.679 387 G C -1.031 173.856 174.900 -0.022 0.000 1.239 387 G CA -0.520 44.546 45.100 -0.056 0.000 1.049 387 G HN 0.336 nan 8.290 nan 0.000 0.539 388 L N 3.012 124.213 121.223 -0.036 0.000 2.499 388 L HA 0.328 4.668 4.340 0.000 0.000 0.281 388 L C -1.071 175.837 176.870 0.063 0.000 1.234 388 L CA -0.938 53.898 54.840 -0.006 0.000 0.839 388 L CB -0.376 41.669 42.059 -0.023 0.000 1.104 388 L HN 0.462 nan 8.230 nan 0.000 0.500 389 P HA -0.005 nan 4.420 nan 0.000 0.269 389 P C -1.144 176.284 177.300 0.214 0.000 1.217 389 P CA 0.043 63.210 63.100 0.111 0.000 0.783 389 P CB 0.194 31.928 31.700 0.058 0.000 0.898 390 Y N 0.778 121.074 120.300 -0.007 0.000 2.335 390 Y HA 0.109 4.659 4.550 0.000 0.000 0.331 390 Y C 1.363 177.263 175.900 -0.000 0.000 1.094 390 Y CA -0.399 57.700 58.100 -0.002 0.000 1.253 390 Y CB 0.016 38.481 38.460 0.009 0.000 1.203 390 Y HN 0.348 nan 8.280 nan 0.000 0.508 391 E N 2.882 123.147 120.200 0.108 0.000 2.452 391 E HA -0.042 4.308 4.350 0.000 0.000 0.261 391 E C -0.405 176.239 176.600 0.073 0.000 0.987 391 E CA 0.001 56.439 56.400 0.063 0.000 0.926 391 E CB 0.518 30.226 29.700 0.012 0.000 0.934 391 E HN 0.649 nan 8.360 nan 0.000 0.452 392 E N 2.285 122.517 120.200 0.053 0.000 2.415 392 E HA -0.069 4.281 4.350 0.000 0.000 0.262 392 E C 0.759 177.377 176.600 0.031 0.000 1.038 392 E CA -0.144 56.282 56.400 0.043 0.000 0.921 392 E CB 0.708 30.425 29.700 0.028 0.000 0.950 392 E HN 0.469 nan 8.360 nan 0.000 0.438 393 I N 1.099 121.685 120.570 0.027 0.000 2.731 393 I HA -0.056 4.114 4.170 0.000 0.000 0.260 393 I C 1.087 177.209 176.117 0.008 0.000 1.138 393 I CA 0.817 62.127 61.300 0.017 0.000 1.461 393 I CB 0.390 38.400 38.000 0.015 0.000 1.128 393 I HN 0.535 nan 8.210 nan 0.000 0.438 394 E N 0.000 120.203 120.200 0.005 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.401 56.400 0.002 0.000 0.976 394 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440