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 1mkm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNTLKKAFEI LDFIVKNPGD VSVSEIAEKF NMSVSNAYKY MVVLEEKGFV DATA SEQUENCE LRKKDKRYVP GYKLIEYGSF VLRRFNIRDI AHDHLVDIMK RTGETVHLIL DATA SEQUENCE KDGFEGVYID KVEGEQSIPM VSRLGMKVDL YSTASGKSIL AFVPEKELKE DATA SEQUENCE YLKIVELKPK TPNTITNPRV LKRELEKIRK RGYAVDNEEN EIGIMCVGVP DATA SEQUENCE IFDHNGYPVA GVSISGVARK FTEEKIEEYS DVLKEKAEEI SRKLGY 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.310 55.300 0.018 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 N N 1.519 120.244 118.700 0.042 0.000 3.303 2 N HA 0.091 4.831 4.740 0.001 0.000 0.304 2 N C 1.012 176.569 175.510 0.079 0.000 1.302 2 N CA 0.439 53.525 53.050 0.060 0.000 1.213 2 N CB 0.497 39.016 38.487 0.054 0.000 1.481 2 N HN 0.354 nan 8.380 nan 0.000 0.546 3 T N -2.980 111.625 114.554 0.085 0.000 3.044 3 T HA 0.114 4.464 4.350 0.001 0.000 0.250 3 T C 1.676 176.474 174.700 0.162 0.000 1.081 3 T CA -0.072 62.115 62.100 0.145 0.000 1.040 3 T CB 0.042 68.964 68.868 0.089 0.000 0.962 3 T HN 0.225 nan 8.240 nan 0.000 0.506 4 L N 0.451 121.742 121.223 0.113 0.000 2.187 4 L HA -0.067 4.274 4.340 0.001 0.000 0.213 4 L C 2.709 179.723 176.870 0.240 0.000 1.100 4 L CA 0.926 55.856 54.840 0.150 0.000 0.765 4 L CB -0.476 41.704 42.059 0.202 0.000 0.904 4 L HN 0.177 nan 8.230 nan 0.000 0.437 5 K N 0.141 120.645 120.400 0.175 0.000 1.984 5 K HA -0.096 4.225 4.320 0.001 0.000 0.209 5 K C 2.048 178.697 176.600 0.082 0.000 1.046 5 K CA 1.052 57.430 56.287 0.151 0.000 0.934 5 K CB -0.427 32.132 32.500 0.097 0.000 0.717 5 K HN 0.121 nan 8.250 nan 0.000 0.438 6 K N 1.172 121.573 120.400 0.001 0.000 2.103 6 K HA -0.055 4.266 4.320 0.001 0.000 0.207 6 K C 2.205 178.568 176.600 -0.395 0.000 1.048 6 K CA 1.271 57.408 56.287 -0.251 0.000 0.930 6 K CB -0.532 31.696 32.500 -0.453 0.000 0.716 6 K HN 0.197 nan 8.250 nan 0.000 0.444 7 A N 0.881 123.626 122.820 -0.125 0.000 1.834 7 A HA -0.166 4.155 4.320 0.001 0.000 0.216 7 A C 2.158 179.550 177.584 -0.321 0.000 1.203 7 A CA 1.699 53.635 52.037 -0.170 0.000 0.621 7 A CB -1.077 17.785 19.000 -0.231 0.000 0.841 7 A HN 0.255 nan 8.150 nan 0.000 0.446 8 F N -0.215 119.693 119.950 -0.069 0.000 2.269 8 F HA -0.103 4.425 4.527 0.001 0.000 0.301 8 F C 2.367 178.136 175.800 -0.052 0.000 1.082 8 F CA 1.489 59.455 58.000 -0.056 0.000 1.360 8 F CB -0.197 38.788 39.000 -0.025 0.000 1.041 8 F HN 0.370 nan 8.300 nan 0.000 0.512 9 E N 0.700 120.940 120.200 0.067 0.000 2.106 9 E HA -0.175 4.175 4.350 0.001 0.000 0.192 9 E C 2.191 178.751 176.600 -0.066 0.000 0.984 9 E CA 1.075 57.508 56.400 0.056 0.000 0.806 9 E CB -0.121 29.612 29.700 0.054 0.000 0.750 9 E HN 0.421 nan 8.360 nan 0.000 0.458 10 I N 0.890 121.191 120.570 -0.448 0.000 2.406 10 I HA -0.204 3.966 4.170 0.001 0.000 0.249 10 I C 2.414 178.465 176.117 -0.110 0.000 1.122 10 I CA 0.347 61.286 61.300 -0.602 0.000 1.431 10 I CB -0.077 37.431 38.000 -0.820 0.000 1.087 10 I HN 0.251 nan 8.210 nan 0.000 0.424 11 L N 0.776 121.946 121.223 -0.090 0.000 2.046 11 L HA -0.259 4.081 4.340 0.001 0.000 0.208 11 L C 2.037 178.964 176.870 0.095 0.000 1.077 11 L CA 2.177 57.024 54.840 0.011 0.000 0.747 11 L CB -0.455 41.611 42.059 0.011 0.000 0.896 11 L HN 0.275 nan 8.230 nan 0.000 0.432 12 D N -0.686 119.794 120.400 0.132 0.000 2.117 12 D HA -0.295 4.346 4.640 0.001 0.000 0.197 12 D C 2.008 178.401 176.300 0.156 0.000 0.987 12 D CA 1.320 55.408 54.000 0.146 0.000 0.829 12 D CB -0.167 40.730 40.800 0.162 0.000 0.961 12 D HN 0.355 nan 8.370 nan 0.000 0.460 13 F N 0.846 120.867 119.950 0.118 0.000 2.102 13 F HA -0.105 4.422 4.527 0.001 0.000 0.298 13 F C 1.915 177.771 175.800 0.094 0.000 1.105 13 F CA 1.358 59.445 58.000 0.146 0.000 1.239 13 F CB -0.342 38.840 39.000 0.304 0.000 0.991 13 F HN 0.003 nan 8.300 nan 0.000 0.474 14 I N -0.386 120.131 120.570 -0.089 0.000 2.179 14 I HA -0.289 3.881 4.170 0.001 0.000 0.242 14 I C 2.292 178.306 176.117 -0.171 0.000 1.088 14 I CA 1.336 62.524 61.300 -0.187 0.000 1.357 14 I CB -0.750 37.262 38.000 0.019 0.000 1.051 14 I HN 0.011 nan 8.210 nan 0.000 0.409 15 V N 0.848 120.724 119.914 -0.062 0.000 2.392 15 V HA -0.271 3.849 4.120 0.001 0.000 0.249 15 V C 2.051 178.105 176.094 -0.068 0.000 1.059 15 V CA 1.842 64.123 62.300 -0.032 0.000 1.051 15 V CB -0.685 31.156 31.823 0.031 0.000 0.658 15 V HN 0.403 nan 8.190 nan 0.000 0.455 16 K N 0.304 120.642 120.400 -0.103 0.000 2.444 16 K HA 0.064 4.384 4.320 0.001 0.000 0.193 16 K C 0.589 177.086 176.600 -0.173 0.000 1.024 16 K CA -0.145 56.084 56.287 -0.096 0.000 1.077 16 K CB -0.047 32.427 32.500 -0.042 0.000 0.833 16 K HN 0.409 nan 8.250 nan 0.000 0.517 17 N N 1.550 120.065 118.700 -0.309 0.000 2.426 17 N HA 0.070 4.811 4.740 0.001 0.000 0.257 17 N C -1.636 173.766 175.510 -0.180 0.000 1.002 17 N CA -2.125 50.715 53.050 -0.350 0.000 0.942 17 N CB 1.219 39.276 38.487 -0.716 0.000 1.112 17 N HN -0.176 nan 8.380 nan 0.000 0.499 18 P HA 0.007 nan 4.420 nan 0.000 0.218 18 P C 0.674 177.948 177.300 -0.043 0.000 1.149 18 P CA 0.835 63.902 63.100 -0.054 0.000 0.817 18 P CB 0.177 31.858 31.700 -0.031 0.000 0.785 19 G N 0.345 109.119 108.800 -0.043 0.000 2.829 19 G HA2 0.345 4.305 3.960 0.001 0.000 0.173 19 G HA3 0.345 4.305 3.960 0.001 0.000 0.173 19 G C -0.533 174.357 174.900 -0.017 0.000 1.476 19 G CA -0.067 45.023 45.100 -0.016 0.000 1.072 19 G HN 0.281 nan 8.290 nan 0.000 0.577 20 D N -2.607 117.805 120.400 0.021 0.000 2.727 20 D HA 0.667 5.308 4.640 0.001 0.000 0.264 20 D C -0.976 175.396 176.300 0.120 0.000 1.101 20 D CA -0.954 53.078 54.000 0.053 0.000 1.122 20 D CB 1.715 42.543 40.800 0.046 0.000 1.390 20 D HN 0.675 nan 8.370 nan 0.000 0.606 21 V N -0.635 119.382 119.914 0.173 0.000 3.077 21 V HA 0.567 4.687 4.120 0.001 0.000 0.299 21 V C -1.226 175.002 176.094 0.224 0.000 1.276 21 V CA -0.228 62.206 62.300 0.222 0.000 0.993 21 V CB 1.867 33.912 31.823 0.370 0.000 1.076 21 V HN 1.039 nan 8.190 nan 0.000 0.434 22 S N 3.946 119.743 115.700 0.162 0.000 2.687 22 S HA 0.570 5.040 4.470 0.001 0.000 0.283 22 S C 0.984 175.626 174.600 0.069 0.000 1.170 22 S CA -0.021 58.273 58.200 0.158 0.000 1.008 22 S CB 1.627 64.881 63.200 0.090 0.000 1.026 22 S HN 0.899 nan 8.310 nan 0.000 0.541 23 V N 1.977 121.883 119.914 -0.013 0.000 2.282 23 V HA -0.228 3.893 4.120 0.001 0.000 0.249 23 V C 3.023 179.005 176.094 -0.187 0.000 1.057 23 V CA 2.563 64.696 62.300 -0.278 0.000 1.032 23 V CB -1.720 29.607 31.823 -0.828 0.000 0.645 23 V HN 1.069 nan 8.190 nan 0.000 0.447 24 S N 0.089 115.731 115.700 -0.097 0.000 2.382 24 S HA -0.268 4.202 4.470 0.001 0.000 0.228 24 S C 1.793 176.380 174.600 -0.022 0.000 1.027 24 S CA 1.747 59.928 58.200 -0.031 0.000 0.991 24 S CB -0.556 62.654 63.200 0.018 0.000 0.823 24 S HN 0.738 nan 8.310 nan 0.000 0.469 25 E N 0.751 120.946 120.200 -0.009 0.000 2.106 25 E HA -0.025 4.326 4.350 0.001 0.000 0.192 25 E C 1.957 178.536 176.600 -0.035 0.000 0.984 25 E CA 0.991 57.384 56.400 -0.012 0.000 0.806 25 E CB -0.205 29.511 29.700 0.026 0.000 0.750 25 E HN 0.429 nan 8.360 nan 0.000 0.458 26 I N 1.090 121.651 120.570 -0.016 0.000 2.315 26 I HA -0.194 3.977 4.170 0.001 0.000 0.248 26 I C 2.415 178.569 176.117 0.062 0.000 1.117 26 I CA 0.906 62.227 61.300 0.034 0.000 1.404 26 I CB -1.169 36.796 38.000 -0.058 0.000 1.071 26 I HN 0.029 nan 8.210 nan 0.000 0.419 27 A N 0.541 123.353 122.820 -0.014 0.000 1.858 27 A HA -0.255 4.066 4.320 0.001 0.000 0.216 27 A C 2.368 179.951 177.584 -0.001 0.000 1.190 27 A CA 1.889 53.925 52.037 -0.002 0.000 0.617 27 A CB -0.751 18.245 19.000 -0.005 0.000 0.827 27 A HN 0.497 nan 8.150 nan 0.000 0.443 28 E N -0.076 120.109 120.200 -0.026 0.000 2.023 28 E HA -0.301 4.050 4.350 0.001 0.000 0.196 28 E C 2.110 178.649 176.600 -0.103 0.000 1.003 28 E CA 1.819 58.189 56.400 -0.050 0.000 0.809 28 E CB -0.215 29.455 29.700 -0.051 0.000 0.755 28 E HN 0.585 nan 8.360 nan 0.000 0.449 29 K N -0.522 119.778 120.400 -0.168 0.000 2.032 29 K HA -0.148 4.172 4.320 0.001 0.000 0.209 29 K C 1.319 177.639 176.600 -0.467 0.000 1.048 29 K CA 1.659 57.724 56.287 -0.369 0.000 0.927 29 K CB -0.201 31.950 32.500 -0.582 0.000 0.712 29 K HN 0.137 nan 8.250 nan 0.000 0.441 30 F N 1.227 121.049 119.950 -0.213 0.000 2.663 30 F HA 0.214 4.741 4.527 0.001 0.000 0.299 30 F C -0.054 175.662 175.800 -0.140 0.000 1.143 30 F CA -0.125 57.759 58.000 -0.194 0.000 1.387 30 F CB -0.568 38.279 39.000 -0.256 0.000 1.019 30 F HN 0.151 nan 8.300 nan 0.000 0.523 31 N N 2.387 121.085 118.700 -0.002 0.000 2.671 31 N HA -0.207 4.533 4.740 0.001 0.000 0.261 31 N C -0.698 174.825 175.510 0.021 0.000 1.053 31 N CA 0.308 53.356 53.050 -0.003 0.000 0.732 31 N CB -0.602 37.876 38.487 -0.014 0.000 0.887 31 N HN 0.463 nan 8.380 nan 0.000 0.546 32 M N -1.861 117.755 119.600 0.026 0.000 2.721 32 M HA 0.418 4.899 4.480 0.001 0.000 0.271 32 M C 0.050 176.376 176.300 0.043 0.000 1.259 32 M CA -0.986 54.338 55.300 0.041 0.000 0.835 32 M CB 1.433 34.066 32.600 0.057 0.000 1.689 32 M HN 0.035 nan 8.290 nan 0.000 0.470 33 S N 0.289 116.022 115.700 0.056 0.000 2.579 33 S HA 0.252 4.722 4.470 0.001 0.000 0.275 33 S C 0.798 175.447 174.600 0.082 0.000 1.345 33 S CA -0.566 57.670 58.200 0.061 0.000 1.031 33 S CB 1.031 64.268 63.200 0.060 0.000 0.892 33 S HN 0.590 nan 8.310 nan 0.000 0.529 34 V N 2.777 122.749 119.914 0.096 0.000 2.720 34 V HA -0.124 3.996 4.120 0.001 0.000 0.256 34 V C 2.527 178.780 176.094 0.265 0.000 1.082 34 V CA 2.166 64.554 62.300 0.147 0.000 1.101 34 V CB -1.199 30.729 31.823 0.175 0.000 0.693 34 V HN 0.963 nan 8.190 nan 0.000 0.479 35 S N -0.047 115.767 115.700 0.190 0.000 2.395 35 S HA -0.110 4.360 4.470 0.001 0.000 0.225 35 S C 1.759 176.453 174.600 0.157 0.000 1.027 35 S CA 1.316 59.621 58.200 0.176 0.000 0.965 35 S CB -0.349 62.899 63.200 0.081 0.000 0.812 35 S HN 0.719 nan 8.310 nan 0.000 0.482 36 N N 1.445 120.221 118.700 0.128 0.000 2.171 36 N HA 0.030 4.771 4.740 0.001 0.000 0.184 36 N C 1.967 177.603 175.510 0.210 0.000 1.021 36 N CA 0.834 53.959 53.050 0.126 0.000 0.854 36 N CB -0.189 38.383 38.487 0.141 0.000 0.994 36 N HN 0.367 nan 8.380 nan 0.000 0.426 37 A N 0.528 123.454 122.820 0.176 0.000 1.933 37 A HA -0.154 4.167 4.320 0.001 0.000 0.218 37 A C 1.661 179.274 177.584 0.048 0.000 1.175 37 A CA 1.109 53.211 52.037 0.109 0.000 0.628 37 A CB -0.942 18.033 19.000 -0.042 0.000 0.814 37 A HN 0.378 nan 8.150 nan 0.000 0.444 38 Y N 0.302 120.623 120.300 0.035 0.000 2.403 38 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 38 Y C 2.390 178.278 175.900 -0.020 0.000 1.143 38 Y CA 1.724 59.829 58.100 0.008 0.000 1.257 38 Y CB -0.006 38.466 38.460 0.020 0.000 0.984 38 Y HN 0.311 nan 8.280 nan 0.000 0.550 39 K N -1.128 119.337 120.400 0.107 0.000 2.031 39 K HA -0.158 4.163 4.320 0.001 0.000 0.205 39 K C 1.645 178.164 176.600 -0.136 0.000 1.049 39 K CA 1.522 57.779 56.287 -0.051 0.000 0.939 39 K CB -0.416 31.981 32.500 -0.172 0.000 0.717 39 K HN 0.283 nan 8.250 nan 0.000 0.438 40 Y N 0.803 121.029 120.300 -0.123 0.000 2.181 40 Y HA -0.178 4.373 4.550 0.001 0.000 0.288 40 Y C 2.426 178.199 175.900 -0.212 0.000 1.146 40 Y CA 0.977 58.960 58.100 -0.195 0.000 1.164 40 Y CB -0.132 38.179 38.460 -0.249 0.000 0.982 40 Y HN -0.006 nan 8.280 nan 0.000 0.515 41 M N -1.021 118.542 119.600 -0.061 0.000 2.229 41 M HA -0.136 4.344 4.480 0.001 0.000 0.264 41 M C 2.378 178.623 176.300 -0.092 0.000 1.063 41 M CA 0.901 56.070 55.300 -0.218 0.000 1.114 41 M CB -1.357 30.978 32.600 -0.441 0.000 1.387 41 M HN 0.285 nan 8.290 nan 0.000 0.420 42 V N 0.058 119.974 119.914 0.003 0.000 2.427 42 V HA -0.152 3.968 4.120 0.001 0.000 0.248 42 V C 2.250 178.351 176.094 0.011 0.000 1.051 42 V CA 1.350 63.681 62.300 0.052 0.000 1.048 42 V CB -0.074 31.785 31.823 0.061 0.000 0.666 42 V HN 0.222 nan 8.190 nan 0.000 0.456 43 V N -0.015 119.872 119.914 -0.045 0.000 2.346 43 V HA -0.159 3.962 4.120 0.001 0.000 0.244 43 V C 2.409 178.469 176.094 -0.058 0.000 1.037 43 V CA 2.048 64.308 62.300 -0.066 0.000 1.029 43 V CB -0.517 31.225 31.823 -0.134 0.000 0.663 43 V HN 0.480 nan 8.190 nan 0.000 0.454 44 L N 0.110 121.278 121.223 -0.091 0.000 2.042 44 L HA -0.239 4.102 4.340 0.001 0.000 0.210 44 L C 2.596 179.514 176.870 0.079 0.000 1.076 44 L CA 2.179 56.978 54.840 -0.067 0.000 0.749 44 L CB -0.539 41.459 42.059 -0.102 0.000 0.893 44 L HN 0.456 nan 8.230 nan 0.000 0.432 45 E N 0.342 120.584 120.200 0.071 0.000 2.072 45 E HA -0.270 4.080 4.350 0.001 0.000 0.191 45 E C 2.070 178.744 176.600 0.123 0.000 0.985 45 E CA 1.152 57.635 56.400 0.139 0.000 0.801 45 E CB 0.034 29.856 29.700 0.204 0.000 0.750 45 E HN 0.445 nan 8.360 nan 0.000 0.452 46 E N 0.485 120.740 120.200 0.092 0.000 2.048 46 E HA -0.251 4.100 4.350 0.001 0.000 0.202 46 E C 1.413 178.084 176.600 0.118 0.000 1.021 46 E CA 1.460 57.909 56.400 0.081 0.000 0.825 46 E CB 0.036 29.764 29.700 0.047 0.000 0.756 46 E HN 0.037 nan 8.360 nan 0.000 0.454 47 K N -0.579 119.929 120.400 0.180 0.000 2.555 47 K HA 0.011 4.332 4.320 0.001 0.000 0.193 47 K C 1.202 178.008 176.600 0.344 0.000 1.032 47 K CA 0.821 57.303 56.287 0.325 0.000 1.004 47 K CB 0.140 32.925 32.500 0.474 0.000 0.804 47 K HN 0.471 nan 8.250 nan 0.000 0.496 48 G N 1.084 110.023 108.800 0.231 0.000 2.162 48 G HA2 -0.280 3.681 3.960 0.001 0.000 0.260 48 G HA3 -0.280 3.681 3.960 0.001 0.000 0.260 48 G C 0.565 175.509 174.900 0.073 0.000 0.976 48 G CA 0.080 45.237 45.100 0.094 0.000 0.655 48 G HN 0.293 nan 8.290 nan 0.000 0.533 49 F N 0.068 120.026 119.950 0.013 0.000 2.748 49 F HA 0.435 4.963 4.527 0.001 0.000 0.299 49 F C 1.292 177.093 175.800 0.001 0.000 1.154 49 F CA 0.481 58.495 58.000 0.025 0.000 1.446 49 F CB 0.398 39.431 39.000 0.055 0.000 1.112 49 F HN 0.123 nan 8.300 nan 0.000 0.584 50 V N 0.441 120.463 119.914 0.181 0.000 3.049 50 V HA 0.473 4.594 4.120 0.001 0.000 0.309 50 V C -1.319 174.844 176.094 0.115 0.000 1.148 50 V CA -1.113 61.266 62.300 0.130 0.000 0.990 50 V CB 2.850 34.751 31.823 0.130 0.000 1.039 50 V HN -0.177 nan 8.190 nan 0.000 0.430 51 L N 3.153 124.432 121.223 0.093 0.000 2.385 51 L HA 0.690 5.030 4.340 0.001 0.000 0.273 51 L C -0.427 176.436 176.870 -0.011 0.000 0.990 51 L CA -0.290 54.557 54.840 0.011 0.000 0.821 51 L CB 1.760 43.730 42.059 -0.149 0.000 1.279 51 L HN 0.703 nan 8.230 nan 0.000 0.412 52 R N 4.109 124.529 120.500 -0.134 0.000 2.255 52 R HA 0.438 4.778 4.340 0.001 0.000 0.326 52 R C -0.536 175.609 176.300 -0.257 0.000 0.986 52 R CA -0.580 55.243 56.100 -0.462 0.000 0.847 52 R CB 0.816 30.726 30.300 -0.649 0.000 1.111 52 R HN 0.676 nan 8.270 nan 0.000 0.452 53 K N 2.312 122.572 120.400 -0.234 0.000 2.138 53 K HA 0.017 4.338 4.320 0.001 0.000 0.251 53 K C 0.968 177.500 176.600 -0.114 0.000 1.015 53 K CA -0.325 55.884 56.287 -0.129 0.000 0.917 53 K CB 0.862 33.306 32.500 -0.092 0.000 1.021 53 K HN 0.453 nan 8.250 nan 0.000 0.485 54 K N 1.403 121.763 120.400 -0.066 0.000 2.074 54 K HA -0.211 4.109 4.320 0.001 0.000 0.209 54 K C 0.988 177.559 176.600 -0.048 0.000 1.048 54 K CA 2.284 58.542 56.287 -0.048 0.000 0.926 54 K CB -0.084 32.400 32.500 -0.027 0.000 0.713 54 K HN 0.665 nan 8.250 nan 0.000 0.444 55 D N -0.027 120.345 120.400 -0.047 0.000 2.338 55 D HA -0.084 4.556 4.640 0.001 0.000 0.239 55 D C -0.016 176.255 176.300 -0.047 0.000 1.095 55 D CA 0.454 54.434 54.000 -0.034 0.000 0.888 55 D CB 0.035 40.822 40.800 -0.021 0.000 0.899 55 D HN 0.340 nan 8.370 nan 0.000 0.525 56 K N -2.019 118.325 120.400 -0.093 0.000 3.612 56 K HA -0.245 4.076 4.320 0.001 0.000 0.274 56 K C 0.262 176.730 176.600 -0.222 0.000 1.123 56 K CA 1.144 57.346 56.287 -0.142 0.000 1.059 56 K CB -1.217 31.261 32.500 -0.036 0.000 1.330 56 K HN 0.133 nan 8.250 nan 0.000 0.477 57 R N 0.709 121.138 120.500 -0.119 0.000 2.679 57 R HA 0.224 4.564 4.340 0.001 0.000 0.268 57 R C -0.201 176.017 176.300 -0.137 0.000 1.044 57 R CA 0.471 56.545 56.100 -0.042 0.000 1.105 57 R CB 0.115 30.422 30.300 0.011 0.000 0.989 57 R HN 0.059 nan 8.270 nan 0.000 0.447 58 Y N 0.253 120.558 120.300 0.009 0.000 2.419 58 Y HA 0.586 5.136 4.550 0.001 0.000 0.328 58 Y C 0.182 176.076 175.900 -0.011 0.000 1.162 58 Y CA -0.499 57.601 58.100 -0.001 0.000 1.174 58 Y CB 1.577 40.040 38.460 0.005 0.000 1.228 58 Y HN 0.182 nan 8.280 nan 0.000 0.473 59 V N 3.608 123.599 119.914 0.129 0.000 3.159 59 V HA 0.517 4.638 4.120 0.001 0.000 0.308 59 V C -2.375 173.726 176.094 0.012 0.000 1.190 59 V CA -2.678 59.642 62.300 0.033 0.000 1.037 59 V CB 2.896 34.704 31.823 -0.024 0.000 1.060 59 V HN 0.575 nan 8.190 nan 0.000 0.437 60 P HA 0.201 nan 4.420 nan 0.000 0.269 60 P C -0.204 177.020 177.300 -0.126 0.000 1.209 60 P CA 0.290 63.372 63.100 -0.031 0.000 0.776 60 P CB 0.548 32.236 31.700 -0.021 0.000 0.876 61 G N 0.613 109.351 108.800 -0.104 0.000 2.504 61 G HA2 0.227 4.187 3.960 0.001 0.000 0.288 61 G HA3 0.227 4.187 3.960 0.001 0.000 0.288 61 G C 0.261 175.034 174.900 -0.212 0.000 1.182 61 G CA -0.563 44.402 45.100 -0.225 0.000 0.894 61 G HN 0.441 nan 8.290 nan 0.000 0.521 62 Y N -0.130 120.132 120.300 -0.064 0.000 2.352 62 Y HA -0.116 4.434 4.550 0.001 0.000 0.292 62 Y C 2.742 178.541 175.900 -0.169 0.000 1.136 62 Y CA 1.005 59.050 58.100 -0.092 0.000 1.227 62 Y CB 0.164 38.577 38.460 -0.079 0.000 0.991 62 Y HN 0.482 nan 8.280 nan 0.000 0.545 63 K N 1.199 121.518 120.400 -0.136 0.000 2.152 63 K HA -0.164 4.157 4.320 0.001 0.000 0.206 63 K C 1.606 177.946 176.600 -0.434 0.000 1.048 63 K CA 1.262 57.293 56.287 -0.426 0.000 0.933 63 K CB -0.569 31.529 32.500 -0.671 0.000 0.721 63 K HN 0.321 nan 8.250 nan 0.000 0.447 64 L N 0.030 121.111 121.223 -0.236 0.000 2.131 64 L HA -0.143 4.197 4.340 0.001 0.000 0.210 64 L C 2.128 179.005 176.870 0.013 0.000 1.092 64 L CA 1.013 55.820 54.840 -0.055 0.000 0.759 64 L CB -0.309 41.764 42.059 0.023 0.000 0.903 64 L HN 0.185 nan 8.230 nan 0.000 0.435 65 I N -0.687 119.884 120.570 0.002 0.000 2.333 65 I HA -0.224 3.946 4.170 0.001 0.000 0.246 65 I C 2.534 178.664 176.117 0.021 0.000 1.106 65 I CA 0.973 62.293 61.300 0.034 0.000 1.411 65 I CB -0.243 37.790 38.000 0.056 0.000 1.082 65 I HN 0.272 nan 8.210 nan 0.000 0.420 66 E N 0.858 121.026 120.200 -0.054 0.000 2.058 66 E HA -0.265 4.086 4.350 0.001 0.000 0.194 66 E C 2.230 178.860 176.600 0.050 0.000 0.997 66 E CA 1.820 58.174 56.400 -0.076 0.000 0.801 66 E CB -0.084 29.473 29.700 -0.239 0.000 0.746 66 E HN 0.371 nan 8.360 nan 0.000 0.450 67 Y N 0.013 120.307 120.300 -0.010 0.000 2.200 67 Y HA 0.029 4.579 4.550 0.001 0.000 0.290 67 Y C 2.361 178.319 175.900 0.096 0.000 1.137 67 Y CA 1.100 59.232 58.100 0.053 0.000 1.163 67 Y CB -1.094 37.359 38.460 -0.010 0.000 0.988 67 Y HN 0.188 nan 8.280 nan 0.000 0.518 68 G N -0.780 108.148 108.800 0.213 0.000 2.459 68 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 68 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 68 G C 1.903 176.861 174.900 0.096 0.000 1.183 68 G CA 1.457 46.623 45.100 0.110 0.000 0.776 68 G HN 0.406 nan 8.290 nan 0.000 0.552 69 S N 0.348 116.116 115.700 0.113 0.000 2.383 69 S HA -0.046 4.424 4.470 0.001 0.000 0.227 69 S C 1.899 176.586 174.600 0.145 0.000 1.026 69 S CA 0.879 59.139 58.200 0.100 0.000 0.981 69 S CB -0.332 62.920 63.200 0.088 0.000 0.818 69 S HN 0.357 nan 8.310 nan 0.000 0.472 70 F N 2.440 122.430 119.950 0.066 0.000 2.234 70 F HA -0.053 4.475 4.527 0.001 0.000 0.299 70 F C 2.028 177.882 175.800 0.089 0.000 1.087 70 F CA 0.686 58.734 58.000 0.080 0.000 1.340 70 F CB -0.314 38.754 39.000 0.113 0.000 1.031 70 F HN -0.036 nan 8.300 nan 0.000 0.500 71 V N 0.227 120.197 119.914 0.093 0.000 2.346 71 V HA -0.242 3.878 4.120 0.001 0.000 0.244 71 V C 2.477 178.576 176.094 0.008 0.000 1.037 71 V CA 1.610 63.926 62.300 0.027 0.000 1.029 71 V CB -0.704 31.165 31.823 0.078 0.000 0.663 71 V HN 0.390 nan 8.190 nan 0.000 0.454 72 L N 0.480 121.687 121.223 -0.028 0.000 2.043 72 L HA -0.263 4.077 4.340 0.001 0.000 0.212 72 L C 2.793 179.672 176.870 0.016 0.000 1.075 72 L CA 2.259 57.074 54.840 -0.041 0.000 0.752 72 L CB -0.351 41.686 42.059 -0.037 0.000 0.891 72 L HN 0.322 nan 8.230 nan 0.000 0.432 73 R N 0.700 121.185 120.500 -0.025 0.000 2.159 73 R HA -0.192 4.148 4.340 0.001 0.000 0.237 73 R C 1.902 178.167 176.300 -0.059 0.000 1.131 73 R CA 1.823 57.898 56.100 -0.042 0.000 0.982 73 R CB -0.095 30.163 30.300 -0.070 0.000 0.868 73 R HN 0.522 nan 8.270 nan 0.000 0.453 74 R N -1.482 118.966 120.500 -0.087 0.000 2.543 74 R HA 0.146 4.486 4.340 0.001 0.000 0.323 74 R C -0.573 175.752 176.300 0.043 0.000 1.002 74 R CA -0.604 55.452 56.100 -0.074 0.000 1.106 74 R CB -0.069 30.107 30.300 -0.206 0.000 1.280 74 R HN -0.057 nan 8.270 nan 0.000 0.549 75 F N 2.390 122.296 119.950 -0.074 0.000 2.529 75 F HA 0.198 4.726 4.527 0.001 0.000 0.365 75 F C 0.252 176.037 175.800 -0.026 0.000 1.102 75 F CA -0.213 57.764 58.000 -0.039 0.000 1.271 75 F CB 0.834 39.825 39.000 -0.015 0.000 1.120 75 F HN 0.040 nan 8.300 nan 0.000 0.579 76 N N 6.370 124.933 118.700 -0.229 0.000 2.626 76 N HA 0.197 4.938 4.740 0.001 0.000 0.249 76 N C 0.977 176.395 175.510 -0.152 0.000 1.021 76 N CA -0.118 52.852 53.050 -0.132 0.000 0.886 76 N CB 0.524 38.931 38.487 -0.134 0.000 1.149 76 N HN 0.705 nan 8.380 nan 0.000 0.517 77 I N 1.429 121.985 120.570 -0.022 0.000 2.335 77 I HA -0.224 3.947 4.170 0.001 0.000 0.251 77 I C 2.576 178.680 176.117 -0.021 0.000 1.129 77 I CA 0.678 61.977 61.300 -0.001 0.000 1.402 77 I CB 0.034 38.069 38.000 0.058 0.000 1.069 77 I HN 0.444 nan 8.210 nan 0.000 0.424 78 R N 1.177 121.675 120.500 -0.005 0.000 2.073 78 R HA -0.195 4.146 4.340 0.001 0.000 0.234 78 R C 1.637 177.952 176.300 0.025 0.000 1.134 78 R CA 1.990 58.104 56.100 0.024 0.000 0.952 78 R CB -0.536 29.783 30.300 0.032 0.000 0.850 78 R HN 0.329 nan 8.270 nan 0.000 0.433 79 D N 0.294 120.674 120.400 -0.033 0.000 2.218 79 D HA -0.114 4.527 4.640 0.001 0.000 0.204 79 D C 1.966 178.246 176.300 -0.032 0.000 0.976 79 D CA 0.938 54.909 54.000 -0.048 0.000 0.853 79 D CB -0.044 40.699 40.800 -0.096 0.000 0.939 79 D HN 0.348 nan 8.370 nan 0.000 0.481 80 I N 0.553 121.083 120.570 -0.067 0.000 2.333 80 I HA -0.125 4.046 4.170 0.001 0.000 0.246 80 I C 2.326 178.436 176.117 -0.011 0.000 1.106 80 I CA 0.717 61.980 61.300 -0.062 0.000 1.411 80 I CB 0.062 37.989 38.000 -0.123 0.000 1.082 80 I HN -0.094 nan 8.210 nan 0.000 0.420 81 A N -0.733 122.081 122.820 -0.010 0.000 1.997 81 A HA -0.137 4.184 4.320 0.001 0.000 0.212 81 A C 2.179 179.828 177.584 0.107 0.000 1.178 81 A CA 0.486 52.512 52.037 -0.018 0.000 0.698 81 A CB -0.787 18.178 19.000 -0.057 0.000 0.842 81 A HN 0.419 nan 8.150 nan 0.000 0.458 82 H N 0.916 120.003 119.070 0.029 0.000 2.278 82 H HA -0.274 4.282 4.556 0.001 0.000 0.287 82 H C 1.463 176.819 175.328 0.047 0.000 1.107 82 H CA 2.694 58.758 56.048 0.026 0.000 1.192 82 H CB -0.301 29.462 29.762 0.002 0.000 1.346 82 H HN 0.470 nan 8.280 nan 0.000 0.478 83 D N -1.043 119.472 120.400 0.192 0.000 2.149 83 D HA -0.118 4.522 4.640 0.001 0.000 0.198 83 D C 2.175 178.467 176.300 -0.014 0.000 0.990 83 D CA 1.451 55.500 54.000 0.081 0.000 0.839 83 D CB -0.298 40.547 40.800 0.076 0.000 0.948 83 D HN 0.555 nan 8.370 nan 0.000 0.460 84 H N -0.207 118.836 119.070 -0.046 0.000 2.353 84 H HA -0.020 4.536 4.556 0.001 0.000 0.300 84 H C 2.089 177.360 175.328 -0.095 0.000 1.090 84 H CA 0.773 56.790 56.048 -0.052 0.000 1.327 84 H CB -0.251 29.492 29.762 -0.031 0.000 1.383 84 H HN 0.106 nan 8.280 nan 0.000 0.508 85 L N -0.371 120.845 121.223 -0.012 0.000 1.989 85 L HA -0.200 4.141 4.340 0.001 0.000 0.211 85 L C 2.376 179.140 176.870 -0.177 0.000 1.071 85 L CA 1.234 55.999 54.840 -0.124 0.000 0.749 85 L CB -0.772 41.160 42.059 -0.212 0.000 0.890 85 L HN 0.205 nan 8.230 nan 0.000 0.431 86 V N 0.287 120.048 119.914 -0.255 0.000 2.282 86 V HA -0.353 3.767 4.120 0.001 0.000 0.249 86 V C 2.364 178.389 176.094 -0.116 0.000 1.057 86 V CA 2.246 64.429 62.300 -0.195 0.000 1.032 86 V CB -0.546 31.186 31.823 -0.153 0.000 0.645 86 V HN 0.497 nan 8.190 nan 0.000 0.447 87 D N 0.077 120.418 120.400 -0.098 0.000 2.104 87 D HA -0.175 4.465 4.640 0.001 0.000 0.194 87 D C 1.978 178.239 176.300 -0.065 0.000 0.994 87 D CA 1.576 55.529 54.000 -0.079 0.000 0.830 87 D CB -0.276 40.467 40.800 -0.095 0.000 0.959 87 D HN 0.446 nan 8.370 nan 0.000 0.452 88 I N 0.072 120.605 120.570 -0.061 0.000 2.315 88 I HA -0.255 3.915 4.170 0.001 0.000 0.251 88 I C 2.394 178.464 176.117 -0.078 0.000 1.125 88 I CA 0.681 61.946 61.300 -0.059 0.000 1.392 88 I CB -0.309 37.654 38.000 -0.061 0.000 1.065 88 I HN 0.199 nan 8.210 nan 0.000 0.424 89 M N 0.327 119.873 119.600 -0.091 0.000 2.506 89 M HA -0.076 4.405 4.480 0.001 0.000 0.260 89 M C 1.882 178.142 176.300 -0.065 0.000 1.104 89 M CA 1.420 56.665 55.300 -0.092 0.000 1.112 89 M CB -0.271 32.264 32.600 -0.107 0.000 1.401 89 M HN 0.160 nan 8.290 nan 0.000 0.473 90 K N -0.568 119.798 120.400 -0.056 0.000 2.361 90 K HA 0.021 4.341 4.320 0.001 0.000 0.196 90 K C 1.253 177.836 176.600 -0.028 0.000 1.039 90 K CA 0.497 56.760 56.287 -0.041 0.000 1.001 90 K CB 0.386 32.862 32.500 -0.040 0.000 0.795 90 K HN 0.312 nan 8.250 nan 0.000 0.495 91 R N 0.181 120.665 120.500 -0.027 0.000 2.432 91 R HA 0.041 4.381 4.340 0.001 0.000 0.260 91 R C 1.000 177.308 176.300 0.012 0.000 0.935 91 R CA 0.605 56.700 56.100 -0.009 0.000 1.080 91 R CB 0.708 31.004 30.300 -0.007 0.000 1.155 91 R HN 0.179 nan 8.270 nan 0.000 0.531 92 T N -6.517 108.035 114.554 -0.004 0.000 3.123 92 T HA 0.133 4.484 4.350 0.001 0.000 0.266 92 T C 1.406 176.100 174.700 -0.010 0.000 0.873 92 T CA 0.424 62.536 62.100 0.020 0.000 0.854 92 T CB 0.812 69.628 68.868 -0.087 0.000 1.254 92 T HN 0.142 nan 8.240 nan 0.000 0.570 93 G N 2.017 110.797 108.800 -0.034 0.000 2.200 93 G HA2 -0.243 3.718 3.960 0.001 0.000 0.268 93 G HA3 -0.243 3.718 3.960 0.001 0.000 0.268 93 G C -0.182 174.691 174.900 -0.045 0.000 0.986 93 G CA 0.697 45.778 45.100 -0.031 0.000 0.677 93 G HN 0.671 nan 8.290 nan 0.000 0.532 94 E N 1.157 121.302 120.200 -0.092 0.000 2.191 94 E HA 0.455 4.805 4.350 0.001 0.000 0.278 94 E C 0.978 177.513 176.600 -0.110 0.000 0.972 94 E CA 0.184 56.525 56.400 -0.097 0.000 0.804 94 E CB 1.125 30.709 29.700 -0.194 0.000 1.110 94 E HN 0.500 nan 8.360 nan 0.000 0.394 95 T N -0.952 113.552 114.554 -0.084 0.000 2.906 95 T HA 0.138 4.489 4.350 0.001 0.000 0.329 95 T C 0.374 174.976 174.700 -0.163 0.000 1.091 95 T CA -0.431 61.586 62.100 -0.138 0.000 1.127 95 T CB 0.237 69.027 68.868 -0.130 0.000 1.035 95 T HN 0.149 nan 8.240 nan 0.000 0.547 96 V N 3.276 123.033 119.914 -0.262 0.000 2.789 96 V HA 0.516 4.636 4.120 0.001 0.000 0.311 96 V C -0.739 175.146 176.094 -0.348 0.000 1.073 96 V CA -1.022 61.155 62.300 -0.205 0.000 0.921 96 V CB 2.079 33.809 31.823 -0.154 0.000 1.009 96 V HN 1.095 nan 8.190 nan 0.000 0.426 97 H N 2.630 121.656 119.070 -0.074 0.000 2.679 97 H HA 0.730 5.287 4.556 0.001 0.000 0.367 97 H C -0.877 174.460 175.328 0.016 0.000 1.162 97 H CA -0.611 55.407 56.048 -0.050 0.000 1.181 97 H CB 2.111 31.847 29.762 -0.042 0.000 1.693 97 H HN 0.526 nan 8.280 nan 0.000 0.538 98 L N 2.993 124.331 121.223 0.191 0.000 2.349 98 L HA 0.493 4.834 4.340 0.001 0.000 0.278 98 L C -1.450 175.533 176.870 0.188 0.000 0.996 98 L CA -0.898 54.017 54.840 0.125 0.000 0.825 98 L CB 0.762 42.860 42.059 0.065 0.000 1.243 98 L HN 0.516 nan 8.230 nan 0.000 0.412 99 I N 5.105 125.742 120.570 0.111 0.000 2.406 99 I HA 0.354 4.524 4.170 0.001 0.000 0.290 99 I C -0.426 175.690 176.117 -0.002 0.000 0.999 99 I CA -0.268 61.062 61.300 0.050 0.000 1.124 99 I CB 1.809 39.783 38.000 -0.043 0.000 1.289 99 I HN 0.396 nan 8.210 nan 0.000 0.441 100 L N 6.592 127.815 121.223 0.001 0.000 2.325 100 L HA 0.473 4.813 4.340 0.001 0.000 0.279 100 L C 0.065 176.933 176.870 -0.004 0.000 1.054 100 L CA -0.284 54.560 54.840 0.007 0.000 0.804 100 L CB 0.860 42.937 42.059 0.029 0.000 1.200 100 L HN 0.543 nan 8.230 nan 0.000 0.436 101 K N 2.629 123.039 120.400 0.016 0.000 2.297 101 K HA 0.180 4.500 4.320 0.001 0.000 0.286 101 K C -0.980 175.661 176.600 0.067 0.000 1.053 101 K CA -0.130 56.180 56.287 0.038 0.000 0.940 101 K CB 0.524 33.062 32.500 0.063 0.000 1.019 101 K HN 0.657 nan 8.250 nan 0.000 0.475 102 D N 3.725 124.165 120.400 0.067 0.000 2.749 102 D HA 0.291 4.932 4.640 0.001 0.000 0.338 102 D C 0.348 176.696 176.300 0.081 0.000 1.236 102 D CA 0.708 54.745 54.000 0.061 0.000 0.845 102 D CB 0.315 41.137 40.800 0.036 0.000 1.080 102 D HN 0.850 nan 8.370 nan 0.000 0.497 103 G N 1.135 110.005 108.800 0.116 0.000 2.728 103 G HA2 -0.311 3.649 3.960 0.001 0.000 0.269 103 G HA3 -0.311 3.649 3.960 0.001 0.000 0.269 103 G C 0.326 175.462 174.900 0.392 0.000 1.334 103 G CA 0.030 45.199 45.100 0.114 0.000 0.974 103 G HN 0.261 nan 8.290 nan 0.000 0.550 104 F N 3.905 123.936 119.950 0.135 0.000 2.647 104 F HA 0.478 5.006 4.527 0.001 0.000 0.300 104 F C 1.138 177.061 175.800 0.206 0.000 1.106 104 F CA -0.022 58.122 58.000 0.241 0.000 1.313 104 F CB 0.226 39.425 39.000 0.332 0.000 1.007 104 F HN 0.355 nan 8.300 nan 0.000 0.536 105 E N -1.051 119.310 120.200 0.269 0.000 2.392 105 E HA 0.671 5.022 4.350 0.001 0.000 0.269 105 E C -0.235 176.393 176.600 0.047 0.000 0.924 105 E CA -0.966 55.515 56.400 0.136 0.000 0.784 105 E CB 2.468 32.223 29.700 0.092 0.000 1.292 105 E HN 0.093 nan 8.360 nan 0.000 0.447 106 G N 0.060 108.836 108.800 -0.041 0.000 2.448 106 G HA2 0.541 4.502 3.960 0.001 0.000 0.324 106 G HA3 0.541 4.502 3.960 0.001 0.000 0.324 106 G C -1.016 173.793 174.900 -0.153 0.000 1.203 106 G CA -0.455 44.585 45.100 -0.100 0.000 0.954 106 G HN 0.208 nan 8.290 nan 0.000 0.480 107 V N 1.255 121.102 119.914 -0.112 0.000 2.495 107 V HA 0.299 4.419 4.120 0.001 0.000 0.298 107 V C -0.843 175.223 176.094 -0.048 0.000 1.031 107 V CA -0.924 61.323 62.300 -0.089 0.000 0.871 107 V CB 1.421 33.240 31.823 -0.007 0.000 0.988 107 V HN 0.716 nan 8.190 nan 0.000 0.432 108 Y N 4.829 125.140 120.300 0.019 0.000 2.674 108 Y HA 0.183 4.733 4.550 0.001 0.000 0.354 108 Y C 1.526 177.452 175.900 0.044 0.000 1.089 108 Y CA -0.409 57.715 58.100 0.039 0.000 1.444 108 Y CB 0.580 39.073 38.460 0.056 0.000 1.187 108 Y HN 0.739 nan 8.280 nan 0.000 0.523 109 I N -1.408 119.285 120.570 0.205 0.000 3.728 109 I HA 0.332 4.503 4.170 0.001 0.000 0.307 109 I C -0.256 175.928 176.117 0.112 0.000 1.276 109 I CA 0.409 61.784 61.300 0.125 0.000 1.285 109 I CB 0.542 38.592 38.000 0.083 0.000 1.038 109 I HN 0.369 nan 8.210 nan 0.000 0.445 110 D N 1.277 121.752 120.400 0.125 0.000 2.766 110 D HA 0.345 4.985 4.640 0.001 0.000 0.244 110 D C -1.597 174.697 176.300 -0.009 0.000 1.198 110 D CA -0.643 53.400 54.000 0.072 0.000 0.739 110 D CB 1.502 42.357 40.800 0.092 0.000 1.379 110 D HN 0.249 nan 8.370 nan 0.000 0.437 111 K N 1.983 122.326 120.400 -0.095 0.000 2.589 111 K HA 0.527 4.848 4.320 0.001 0.000 0.253 111 K C -2.017 174.438 176.600 -0.243 0.000 0.974 111 K CA -0.726 55.385 56.287 -0.293 0.000 0.835 111 K CB 1.577 33.819 32.500 -0.430 0.000 1.272 111 K HN 0.148 nan 8.250 nan 0.000 0.444 112 V N 4.863 124.613 119.914 -0.274 0.000 2.294 112 V HA 0.227 4.347 4.120 0.001 0.000 0.272 112 V C -0.256 175.715 176.094 -0.205 0.000 1.027 112 V CA -0.517 61.660 62.300 -0.206 0.000 0.823 112 V CB 0.740 32.434 31.823 -0.215 0.000 1.030 112 V HN 0.840 nan 8.190 nan 0.000 0.457 113 E N 3.696 123.797 120.200 -0.165 0.000 2.191 113 E HA 0.742 5.092 4.350 0.001 0.000 0.274 113 E C 0.093 176.641 176.600 -0.087 0.000 0.948 113 E CA -0.729 55.590 56.400 -0.135 0.000 0.802 113 E CB 2.330 31.954 29.700 -0.127 0.000 1.137 113 E HN 0.538 nan 8.360 nan 0.000 0.397 114 G N 1.169 109.926 108.800 -0.071 0.000 2.488 114 G HA2 0.106 4.067 3.960 0.001 0.000 0.318 114 G HA3 0.106 4.067 3.960 0.001 0.000 0.318 114 G C 0.643 175.522 174.900 -0.035 0.000 1.188 114 G CA -0.338 44.732 45.100 -0.049 0.000 0.944 114 G HN 0.801 nan 8.290 nan 0.000 0.495 115 E N -0.649 119.535 120.200 -0.026 0.000 2.160 115 E HA -0.280 4.071 4.350 0.001 0.000 0.195 115 E C 1.853 178.446 176.600 -0.013 0.000 0.991 115 E CA 1.541 57.930 56.400 -0.018 0.000 0.810 115 E CB -0.193 29.498 29.700 -0.014 0.000 0.742 115 E HN 0.701 nan 8.360 nan 0.000 0.466 116 Q N 1.729 121.522 119.800 -0.012 0.000 2.389 116 Q HA 0.026 4.366 4.340 0.001 0.000 0.204 116 Q C 1.065 177.065 176.000 0.000 0.000 0.944 116 Q CA 0.671 56.471 55.803 -0.004 0.000 0.908 116 Q CB 0.039 28.776 28.738 -0.002 0.000 1.002 116 Q HN 0.238 nan 8.270 nan 0.000 0.493 117 S N 0.601 116.296 115.700 -0.010 0.000 2.634 117 S HA 0.387 4.858 4.470 0.001 0.000 0.261 117 S C 0.133 174.733 174.600 -0.001 0.000 1.271 117 S CA -0.827 57.370 58.200 -0.006 0.000 0.985 117 S CB 0.589 63.772 63.200 -0.029 0.000 0.968 117 S HN 0.163 nan 8.310 nan 0.000 0.568 118 I N 2.129 122.704 120.570 0.008 0.000 2.471 118 I HA 0.307 4.477 4.170 0.001 0.000 0.286 118 I C -2.225 173.891 176.117 -0.002 0.000 1.079 118 I CA -2.055 59.251 61.300 0.009 0.000 1.398 118 I CB -0.014 37.998 38.000 0.019 0.000 1.403 118 I HN 0.464 nan 8.210 nan 0.000 0.530 119 P HA 0.189 nan 4.420 nan 0.000 0.271 119 P C -0.733 176.565 177.300 -0.004 0.000 1.233 119 P CA 0.148 63.243 63.100 -0.009 0.000 0.764 119 P CB 0.372 32.068 31.700 -0.007 0.000 0.825 120 M N 2.897 122.495 119.600 -0.002 0.000 2.404 120 M HA 0.181 4.662 4.480 0.001 0.000 0.338 120 M C 1.161 177.462 176.300 0.000 0.000 1.150 120 M CA -0.811 54.493 55.300 0.007 0.000 1.016 120 M CB 1.983 34.610 32.600 0.045 0.000 1.672 120 M HN 0.024 nan 8.290 nan 0.000 0.448 121 V N 2.127 122.041 119.914 0.000 0.000 2.970 121 V HA -0.078 4.043 4.120 0.001 0.000 0.260 121 V C 1.217 177.318 176.094 0.011 0.000 1.100 121 V CA 1.075 63.379 62.300 0.006 0.000 1.122 121 V CB -0.052 31.777 31.823 0.010 0.000 0.721 121 V HN 1.004 nan 8.190 nan 0.000 0.483 122 S N 2.495 118.191 115.700 -0.007 0.000 2.549 122 S HA 0.314 4.784 4.470 0.001 0.000 0.286 122 S C -0.034 174.536 174.600 -0.049 0.000 1.314 122 S CA -0.506 57.673 58.200 -0.034 0.000 1.062 122 S CB 0.451 63.457 63.200 -0.324 0.000 0.865 122 S HN 0.745 nan 8.310 nan 0.000 0.498 123 R N 2.225 122.747 120.500 0.037 0.000 2.739 123 R HA 0.533 4.873 4.340 0.001 0.000 0.271 123 R C -0.758 175.615 176.300 0.121 0.000 1.010 123 R CA -1.184 54.940 56.100 0.039 0.000 0.897 123 R CB 0.860 31.183 30.300 0.038 0.000 1.236 123 R HN 0.639 nan 8.270 nan 0.000 0.466 124 L N 1.657 122.934 121.223 0.090 0.000 2.605 124 L HA 0.033 4.373 4.340 0.001 0.000 0.296 124 L C 0.836 177.778 176.870 0.120 0.000 1.255 124 L CA 2.118 57.029 54.840 0.119 0.000 0.879 124 L CB 0.114 42.215 42.059 0.069 0.000 1.124 124 L HN 1.065 nan 8.230 nan 0.000 0.507 125 G N 4.430 113.305 108.800 0.125 0.000 2.314 125 G HA2 -0.323 3.637 3.960 0.001 0.000 0.292 125 G HA3 -0.323 3.637 3.960 0.001 0.000 0.292 125 G C -0.378 174.574 174.900 0.086 0.000 1.059 125 G CA 0.570 45.721 45.100 0.085 0.000 0.982 125 G HN 0.735 nan 8.290 nan 0.000 0.505 126 M N -0.719 118.952 119.600 0.120 0.000 2.464 126 M HA 0.712 5.192 4.480 0.001 0.000 0.308 126 M C -0.139 176.151 176.300 -0.016 0.000 1.127 126 M CA -1.122 54.237 55.300 0.097 0.000 0.913 126 M CB 1.215 33.942 32.600 0.211 0.000 1.689 126 M HN -0.037 nan 8.290 nan 0.000 0.445 127 K N 2.127 122.505 120.400 -0.036 0.000 2.355 127 K HA 0.449 4.770 4.320 0.001 0.000 0.270 127 K C -1.290 175.195 176.600 -0.192 0.000 1.003 127 K CA -0.045 56.187 56.287 -0.092 0.000 0.957 127 K CB 1.070 33.550 32.500 -0.032 0.000 0.939 127 K HN 0.495 nan 8.250 nan 0.000 0.482 128 V N 3.392 123.158 119.914 -0.246 0.000 2.487 128 V HA 0.154 4.275 4.120 0.001 0.000 0.298 128 V C -0.769 175.218 176.094 -0.178 0.000 1.028 128 V CA -1.008 61.101 62.300 -0.318 0.000 0.860 128 V CB 1.839 33.357 31.823 -0.509 0.000 0.991 128 V HN 0.690 nan 8.190 nan 0.000 0.427 129 D N 3.741 124.028 120.400 -0.189 0.000 2.371 129 D HA 0.133 4.773 4.640 0.001 0.000 0.256 129 D C 0.765 176.935 176.300 -0.217 0.000 1.193 129 D CA -0.171 53.712 54.000 -0.194 0.000 0.881 129 D CB 2.060 42.607 40.800 -0.422 0.000 1.143 129 D HN 0.252 nan 8.370 nan 0.000 0.473 130 L N 3.448 124.655 121.223 -0.027 0.000 2.275 130 L HA -0.165 4.175 4.340 0.001 0.000 0.215 130 L C 1.897 178.756 176.870 -0.018 0.000 1.119 130 L CA 1.323 56.142 54.840 -0.037 0.000 0.790 130 L CB -0.664 41.377 42.059 -0.030 0.000 0.919 130 L HN 0.555 nan 8.230 nan 0.000 0.443 131 Y N -3.181 117.174 120.300 0.090 0.000 2.517 131 Y HA 0.158 4.709 4.550 0.001 0.000 0.281 131 Y C 1.987 177.905 175.900 0.029 0.000 1.125 131 Y CA 0.474 58.625 58.100 0.086 0.000 1.283 131 Y CB -0.851 37.709 38.460 0.166 0.000 1.042 131 Y HN 0.158 nan 8.280 nan 0.000 0.547 132 S N -0.708 114.610 115.700 -0.635 0.000 2.575 132 S HA 0.294 4.765 4.470 0.001 0.000 0.237 132 S C 0.267 174.734 174.600 -0.222 0.000 0.975 132 S CA 0.082 58.044 58.200 -0.398 0.000 0.960 132 S CB -0.258 62.611 63.200 -0.551 0.000 0.822 132 S HN 0.411 nan 8.310 nan 0.000 0.472 133 T N -0.864 113.588 114.554 -0.171 0.000 2.887 133 T HA 0.721 5.072 4.350 0.001 0.000 0.292 133 T C 1.012 175.675 174.700 -0.061 0.000 1.087 133 T CA 0.045 62.076 62.100 -0.115 0.000 1.009 133 T CB 1.370 70.159 68.868 -0.133 0.000 1.203 133 T HN 0.161 nan 8.240 nan 0.000 0.518 134 A N 1.219 124.020 122.820 -0.031 0.000 1.898 134 A HA 0.106 4.426 4.320 0.001 0.000 0.214 134 A C 2.466 180.056 177.584 0.011 0.000 1.183 134 A CA 1.988 54.033 52.037 0.014 0.000 0.622 134 A CB -1.120 17.906 19.000 0.044 0.000 0.824 134 A HN 1.055 nan 8.150 nan 0.000 0.444 135 S N -0.218 115.477 115.700 -0.008 0.000 2.368 135 S HA 0.012 4.482 4.470 0.001 0.000 0.224 135 S C 2.068 176.633 174.600 -0.057 0.000 1.029 135 S CA 1.279 59.465 58.200 -0.023 0.000 0.988 135 S CB -1.201 61.993 63.200 -0.010 0.000 0.838 135 S HN 0.631 nan 8.310 nan 0.000 0.462 136 G N 1.709 110.462 108.800 -0.079 0.000 2.418 136 G HA2 -0.143 3.817 3.960 0.001 0.000 0.217 136 G HA3 -0.143 3.817 3.960 0.001 0.000 0.217 136 G C 1.551 176.391 174.900 -0.100 0.000 1.158 136 G CA 0.804 45.840 45.100 -0.106 0.000 0.771 136 G HN 0.541 nan 8.290 nan 0.000 0.545 137 K N 0.740 121.101 120.400 -0.064 0.000 2.148 137 K HA -0.062 4.258 4.320 0.001 0.000 0.204 137 K C 2.986 179.572 176.600 -0.023 0.000 1.050 137 K CA 1.276 57.535 56.287 -0.046 0.000 0.942 137 K CB -0.041 32.452 32.500 -0.012 0.000 0.724 137 K HN 0.461 nan 8.250 nan 0.000 0.446 138 S N 0.817 116.524 115.700 0.011 0.000 2.383 138 S HA -0.132 4.338 4.470 0.001 0.000 0.227 138 S C 1.976 176.632 174.600 0.093 0.000 1.026 138 S CA 0.933 59.186 58.200 0.088 0.000 0.981 138 S CB -0.472 62.761 63.200 0.055 0.000 0.818 138 S HN 0.201 nan 8.310 nan 0.000 0.472 139 I N 1.411 121.955 120.570 -0.044 0.000 2.226 139 I HA -0.135 4.036 4.170 0.001 0.000 0.245 139 I C 2.482 178.537 176.117 -0.104 0.000 1.100 139 I CA 1.121 62.358 61.300 -0.106 0.000 1.374 139 I CB -0.398 37.510 38.000 -0.155 0.000 1.057 139 I HN 0.282 nan 8.210 nan 0.000 0.413 140 L N 0.522 121.650 121.223 -0.158 0.000 2.017 140 L HA -0.220 4.120 4.340 0.001 0.000 0.208 140 L C 2.878 179.652 176.870 -0.160 0.000 1.073 140 L CA 1.388 56.089 54.840 -0.233 0.000 0.745 140 L CB -0.807 41.078 42.059 -0.290 0.000 0.894 140 L HN 0.243 nan 8.230 nan 0.000 0.432 141 A N -0.264 122.476 122.820 -0.133 0.000 1.997 141 A HA -0.230 4.090 4.320 0.001 0.000 0.221 141 A C 1.781 179.063 177.584 -0.503 0.000 1.172 141 A CA 1.938 53.788 52.037 -0.312 0.000 0.645 141 A CB -0.667 18.107 19.000 -0.377 0.000 0.813 141 A HN 0.449 nan 8.150 nan 0.000 0.454 142 F N -1.723 118.195 119.950 -0.053 0.000 2.704 142 F HA 0.260 4.787 4.527 0.000 0.000 0.304 142 F C 0.901 176.653 175.800 -0.079 0.000 1.094 142 F CA -0.552 57.448 58.000 -0.001 0.000 1.275 142 F CB -0.044 39.067 39.000 0.185 0.000 1.073 142 F HN -0.154 nan 8.300 nan 0.000 0.586 143 V N 2.691 122.585 119.914 -0.033 0.000 3.061 143 V HA -0.059 4.062 4.120 0.001 0.000 0.306 143 V C -1.803 174.308 176.094 0.028 0.000 1.118 143 V CA -1.045 61.202 62.300 -0.087 0.000 1.231 143 V CB 0.292 32.053 31.823 -0.102 0.000 0.956 143 V HN -0.076 nan 8.190 nan 0.000 0.499 144 P HA 0.114 nan 4.420 nan 0.000 0.267 144 P C 0.646 177.999 177.300 0.087 0.000 1.205 144 P CA 0.006 63.186 63.100 0.134 0.000 0.765 144 P CB 0.437 32.258 31.700 0.201 0.000 0.828 145 E N 2.370 122.604 120.200 0.056 0.000 2.170 145 E HA -0.364 3.986 4.350 0.001 0.000 0.229 145 E C 1.730 178.361 176.600 0.051 0.000 1.074 145 E CA 1.591 58.013 56.400 0.036 0.000 0.930 145 E CB -0.435 29.283 29.700 0.030 0.000 0.806 145 E HN 0.385 nan 8.360 nan 0.000 0.478 146 K N 0.897 121.337 120.400 0.066 0.000 2.063 146 K HA -0.221 4.099 4.320 0.001 0.000 0.208 146 K C 2.061 178.727 176.600 0.109 0.000 1.048 146 K CA 1.788 58.121 56.287 0.077 0.000 0.928 146 K CB -0.263 32.282 32.500 0.076 0.000 0.713 146 K HN 0.277 nan 8.250 nan 0.000 0.442 147 E N 0.262 120.545 120.200 0.139 0.000 2.072 147 E HA -0.156 4.194 4.350 0.001 0.000 0.191 147 E C 2.039 178.728 176.600 0.148 0.000 0.985 147 E CA 0.672 57.196 56.400 0.206 0.000 0.801 147 E CB -0.091 29.764 29.700 0.258 0.000 0.750 147 E HN 0.168 nan 8.360 nan 0.000 0.452 148 L N 1.743 123.005 121.223 0.066 0.000 2.017 148 L HA -0.205 4.135 4.340 0.001 0.000 0.208 148 L C 2.403 179.299 176.870 0.043 0.000 1.073 148 L CA 2.553 57.399 54.840 0.010 0.000 0.745 148 L CB -0.832 41.209 42.059 -0.029 0.000 0.894 148 L HN 0.144 nan 8.230 nan 0.000 0.432 149 K N 0.123 120.550 120.400 0.045 0.000 2.074 149 K HA -0.279 4.042 4.320 0.001 0.000 0.209 149 K C 1.833 178.462 176.600 0.049 0.000 1.048 149 K CA 2.031 58.341 56.287 0.037 0.000 0.926 149 K CB -0.506 32.016 32.500 0.037 0.000 0.713 149 K HN 0.202 nan 8.250 nan 0.000 0.444 150 E N -0.120 120.139 120.200 0.098 0.000 2.072 150 E HA -0.176 4.174 4.350 0.001 0.000 0.191 150 E C 1.818 178.475 176.600 0.096 0.000 0.985 150 E CA 1.097 57.592 56.400 0.157 0.000 0.801 150 E CB -0.527 29.351 29.700 0.298 0.000 0.750 150 E HN 0.504 nan 8.360 nan 0.000 0.452 151 Y N 0.840 120.974 120.300 -0.276 0.000 2.053 151 Y HA -0.251 4.300 4.550 0.001 0.000 0.277 151 Y C 1.890 177.579 175.900 -0.351 0.000 1.159 151 Y CA 2.156 59.768 58.100 -0.814 0.000 1.125 151 Y CB -0.516 37.444 38.460 -0.833 0.000 0.969 151 Y HN 0.059 nan 8.280 nan 0.000 0.492 152 L N 0.132 121.245 121.223 -0.182 0.000 2.187 152 L HA -0.230 4.110 4.340 0.001 0.000 0.213 152 L C 1.976 178.742 176.870 -0.172 0.000 1.100 152 L CA 1.234 55.959 54.840 -0.191 0.000 0.765 152 L CB -0.498 41.530 42.059 -0.052 0.000 0.904 152 L HN 0.160 nan 8.230 nan 0.000 0.437 153 K N -0.226 120.113 120.400 -0.101 0.000 2.459 153 K HA 0.174 4.494 4.320 0.001 0.000 0.193 153 K C 1.472 178.043 176.600 -0.047 0.000 1.030 153 K CA 0.776 57.032 56.287 -0.053 0.000 1.026 153 K CB 0.475 32.976 32.500 0.002 0.000 0.809 153 K HN 0.409 nan 8.250 nan 0.000 0.504 154 I N -0.886 119.639 120.570 -0.076 0.000 4.770 154 I HA 0.046 4.216 4.170 0.001 0.000 0.327 154 I C 0.291 176.346 176.117 -0.102 0.000 1.271 154 I CA -0.120 61.165 61.300 -0.025 0.000 1.320 154 I CB 1.024 39.103 38.000 0.130 0.000 1.319 154 I HN -0.262 nan 8.210 nan 0.000 0.462 155 V N 3.100 122.838 119.914 -0.293 0.000 2.530 155 V HA 0.166 4.286 4.120 0.001 0.000 0.282 155 V C 0.195 176.073 176.094 -0.360 0.000 1.048 155 V CA -0.097 61.980 62.300 -0.372 0.000 0.997 155 V CB 1.240 32.579 31.823 -0.806 0.000 0.987 155 V HN 0.301 nan 8.190 nan 0.000 0.477 156 E N 6.103 126.151 120.200 -0.253 0.000 2.180 156 E HA 0.219 4.569 4.350 0.001 0.000 0.283 156 E C -0.547 175.796 176.600 -0.429 0.000 1.061 156 E CA -0.486 55.766 56.400 -0.247 0.000 0.861 156 E CB 0.661 30.286 29.700 -0.125 0.000 1.056 156 E HN 0.792 nan 8.360 nan 0.000 0.407 157 L N 6.214 127.120 121.223 -0.528 0.000 2.480 157 L HA 0.210 4.550 4.340 0.001 0.000 0.243 157 L C 0.410 177.065 176.870 -0.359 0.000 1.315 157 L CA -0.356 53.972 54.840 -0.854 0.000 1.231 157 L CB -0.452 41.240 42.059 -0.611 0.000 1.444 157 L HN 0.392 nan 8.230 nan 0.000 0.409 158 K N 2.700 123.012 120.400 -0.146 0.000 2.494 158 K HA 0.006 4.327 4.320 0.001 0.000 0.273 158 K C -1.760 174.907 176.600 0.112 0.000 0.970 158 K CA -0.887 55.425 56.287 0.041 0.000 0.963 158 K CB 0.295 32.862 32.500 0.112 0.000 0.913 158 K HN 0.162 nan 8.250 nan 0.000 0.502 159 P HA 0.031 nan 4.420 nan 0.000 0.211 159 P C -0.109 177.226 177.300 0.058 0.000 1.833 159 P CA -0.159 62.977 63.100 0.061 0.000 0.938 159 P CB 0.102 31.818 31.700 0.028 0.000 1.808 160 K N -1.124 119.323 120.400 0.078 0.000 2.218 160 K HA -0.077 4.243 4.320 0.001 0.000 0.205 160 K C 0.619 177.234 176.600 0.026 0.000 1.046 160 K CA 1.084 57.399 56.287 0.046 0.000 0.933 160 K CB -0.750 31.773 32.500 0.038 0.000 0.728 160 K HN 0.170 nan 8.250 nan 0.000 0.454 161 T N -0.133 114.438 114.554 0.028 0.000 2.864 161 T HA 0.320 4.670 4.350 0.001 0.000 0.299 161 T C -2.451 172.260 174.700 0.019 0.000 1.166 161 T CA -1.797 60.312 62.100 0.015 0.000 1.007 161 T CB 2.033 70.902 68.868 0.002 0.000 1.219 161 T HN -0.258 nan 8.240 nan 0.000 0.506 162 P HA 0.079 nan 4.420 nan 0.000 0.222 162 P C 0.668 177.977 177.300 0.015 0.000 1.147 162 P CA 1.064 64.171 63.100 0.012 0.000 0.790 162 P CB 0.100 31.805 31.700 0.008 0.000 0.780 163 N N -2.150 116.558 118.700 0.014 0.000 2.325 163 N HA 0.023 4.763 4.740 0.001 0.000 0.182 163 N C -0.077 175.450 175.510 0.029 0.000 1.088 163 N CA 0.076 53.136 53.050 0.017 0.000 0.879 163 N CB -0.081 38.412 38.487 0.009 0.000 0.983 163 N HN 0.047 nan 8.380 nan 0.000 0.471 164 T N 2.647 117.225 114.554 0.041 0.000 2.905 164 T HA -0.005 4.346 4.350 0.001 0.000 0.299 164 T C 0.531 175.284 174.700 0.088 0.000 1.024 164 T CA 0.175 62.322 62.100 0.079 0.000 1.151 164 T CB 0.653 69.593 68.868 0.119 0.000 0.987 164 T HN 0.020 nan 8.240 nan 0.000 0.535 165 I N 4.484 125.120 120.570 0.110 0.000 2.556 165 I HA 0.111 4.282 4.170 0.001 0.000 0.284 165 I C 1.691 177.851 176.117 0.071 0.000 1.114 165 I CA 0.244 61.592 61.300 0.081 0.000 1.418 165 I CB 0.548 38.600 38.000 0.087 0.000 1.394 165 I HN 0.877 nan 8.210 nan 0.000 0.552 166 T N 0.809 115.370 114.554 0.011 0.000 3.058 166 T HA 0.109 4.460 4.350 0.001 0.000 0.278 166 T C 0.478 175.139 174.700 -0.065 0.000 0.974 166 T CA -0.375 61.698 62.100 -0.045 0.000 0.893 166 T CB -0.262 68.588 68.868 -0.031 0.000 1.138 166 T HN 0.574 nan 8.240 nan 0.000 0.529 167 N N 2.090 120.767 118.700 -0.038 0.000 2.485 167 N HA 0.297 5.038 4.740 0.001 0.000 0.243 167 N C -2.144 173.342 175.510 -0.041 0.000 0.987 167 N CA -2.266 50.760 53.050 -0.041 0.000 0.940 167 N CB 1.773 40.246 38.487 -0.024 0.000 1.122 167 N HN -0.152 nan 8.380 nan 0.000 0.509 168 P HA -0.231 nan 4.420 nan 0.000 0.218 168 P C 0.705 177.987 177.300 -0.029 0.000 1.154 168 P CA 1.559 64.626 63.100 -0.055 0.000 0.872 168 P CB 0.212 31.869 31.700 -0.072 0.000 0.790 169 R N -1.022 119.461 120.500 -0.028 0.000 2.073 169 R HA -0.025 4.315 4.340 0.001 0.000 0.229 169 R C 2.125 178.416 176.300 -0.016 0.000 1.120 169 R CA 1.104 57.192 56.100 -0.021 0.000 0.967 169 R CB -1.224 29.063 30.300 -0.020 0.000 0.862 169 R HN 0.132 nan 8.270 nan 0.000 0.436 170 V N 1.788 121.694 119.914 -0.014 0.000 2.515 170 V HA -0.188 3.933 4.120 0.001 0.000 0.250 170 V C 2.264 178.358 176.094 -0.001 0.000 1.058 170 V CA 1.375 63.671 62.300 -0.007 0.000 1.064 170 V CB -0.397 31.424 31.823 -0.003 0.000 0.675 170 V HN 0.301 nan 8.190 nan 0.000 0.461 171 L N -0.072 121.153 121.223 0.003 0.000 2.044 171 L HA -0.153 4.188 4.340 0.001 0.000 0.205 171 L C 2.615 179.487 176.870 0.003 0.000 1.075 171 L CA 1.698 56.550 54.840 0.019 0.000 0.747 171 L CB -0.253 41.830 42.059 0.041 0.000 0.903 171 L HN 0.262 nan 8.230 nan 0.000 0.435 172 K N 0.443 120.840 120.400 -0.006 0.000 2.103 172 K HA -0.193 4.127 4.320 0.001 0.000 0.207 172 K C 2.088 178.668 176.600 -0.033 0.000 1.048 172 K CA 1.538 57.813 56.287 -0.021 0.000 0.930 172 K CB -0.123 32.365 32.500 -0.020 0.000 0.716 172 K HN 0.248 nan 8.250 nan 0.000 0.444 173 R N -0.026 120.459 120.500 -0.025 0.000 2.073 173 R HA -0.144 4.197 4.340 0.001 0.000 0.234 173 R C 2.262 178.541 176.300 -0.034 0.000 1.134 173 R CA 1.636 57.718 56.100 -0.029 0.000 0.952 173 R CB -0.448 29.840 30.300 -0.020 0.000 0.850 173 R HN 0.296 nan 8.270 nan 0.000 0.433 174 E N 1.510 121.696 120.200 -0.023 0.000 2.070 174 E HA -0.183 4.168 4.350 0.001 0.000 0.197 174 E C 1.935 178.508 176.600 -0.045 0.000 1.004 174 E CA 1.389 57.776 56.400 -0.022 0.000 0.805 174 E CB -0.311 29.389 29.700 -0.001 0.000 0.744 174 E HN 0.276 nan 8.360 nan 0.000 0.451 175 L N 0.429 121.618 121.223 -0.056 0.000 2.046 175 L HA -0.148 4.192 4.340 0.001 0.000 0.208 175 L C 2.480 179.267 176.870 -0.139 0.000 1.077 175 L CA 1.401 56.182 54.840 -0.099 0.000 0.747 175 L CB -0.588 41.409 42.059 -0.103 0.000 0.896 175 L HN 0.148 nan 8.230 nan 0.000 0.432 176 E N 0.305 120.438 120.200 -0.111 0.000 2.204 176 E HA -0.230 4.120 4.350 0.001 0.000 0.195 176 E C 2.024 178.558 176.600 -0.109 0.000 0.990 176 E CA 1.021 57.351 56.400 -0.116 0.000 0.821 176 E CB -0.050 29.602 29.700 -0.080 0.000 0.750 176 E HN 0.439 nan 8.360 nan 0.000 0.477 177 K N 0.590 120.936 120.400 -0.090 0.000 2.076 177 K HA 0.015 4.335 4.320 0.001 0.000 0.204 177 K C 2.217 178.751 176.600 -0.111 0.000 1.051 177 K CA 0.488 56.724 56.287 -0.084 0.000 0.949 177 K CB 0.045 32.508 32.500 -0.060 0.000 0.726 177 K HN 0.003 nan 8.250 nan 0.000 0.443 178 I N 0.623 121.127 120.570 -0.110 0.000 2.252 178 I HA -0.251 3.919 4.170 0.001 0.000 0.245 178 I C 2.663 178.706 176.117 -0.123 0.000 1.102 178 I CA 0.926 62.163 61.300 -0.105 0.000 1.385 178 I CB -0.307 37.660 38.000 -0.055 0.000 1.064 178 I HN 0.225 nan 8.210 nan 0.000 0.414 179 R N 1.405 121.765 120.500 -0.234 0.000 2.096 179 R HA -0.257 4.084 4.340 0.001 0.000 0.240 179 R C 2.334 178.540 176.300 -0.157 0.000 1.139 179 R CA 2.099 57.958 56.100 -0.402 0.000 0.952 179 R CB -0.153 29.902 30.300 -0.408 0.000 0.854 179 R HN 0.272 nan 8.270 nan 0.000 0.436 180 K N -0.064 120.268 120.400 -0.113 0.000 2.186 180 K HA -0.067 4.253 4.320 0.001 0.000 0.202 180 K C 2.147 178.712 176.600 -0.058 0.000 1.052 180 K CA 0.582 56.834 56.287 -0.059 0.000 0.965 180 K CB 0.025 32.487 32.500 -0.062 0.000 0.746 180 K HN 0.008 nan 8.250 nan 0.000 0.457 181 R N -0.522 119.905 120.500 -0.121 0.000 2.115 181 R HA -0.079 4.262 4.340 0.001 0.000 0.230 181 R C 1.010 177.171 176.300 -0.232 0.000 1.111 181 R CA 1.539 57.494 56.100 -0.241 0.000 0.976 181 R CB 0.005 30.063 30.300 -0.403 0.000 0.870 181 R HN 0.536 nan 8.270 nan 0.000 0.445 182 G N -1.212 107.561 108.800 -0.044 0.000 2.234 182 G HA2 -0.295 3.665 3.960 0.001 0.000 0.235 182 G HA3 -0.295 3.665 3.960 0.001 0.000 0.235 182 G C -0.133 174.909 174.900 0.238 0.000 0.997 182 G CA 0.453 45.645 45.100 0.153 0.000 0.623 182 G HN 0.498 nan 8.290 nan 0.000 0.514 183 Y N -1.971 118.421 120.300 0.154 0.000 2.705 183 Y HA 0.855 5.405 4.550 0.000 0.000 0.332 183 Y C -0.304 175.656 175.900 0.100 0.000 1.221 183 Y CA -1.463 56.712 58.100 0.124 0.000 1.059 183 Y CB 0.615 39.134 38.460 0.098 0.000 1.298 183 Y HN 1.100 nan 8.280 nan 0.000 0.459 184 A N 0.804 123.857 122.820 0.388 0.000 2.384 184 A HA 0.842 5.163 4.320 0.001 0.000 0.312 184 A C -1.742 176.015 177.584 0.287 0.000 1.113 184 A CA -0.688 51.497 52.037 0.247 0.000 0.779 184 A CB 1.807 20.883 19.000 0.127 0.000 1.307 184 A HN 1.438 nan 8.150 nan 0.000 0.436 185 V N 0.967 121.003 119.914 0.203 0.000 2.709 185 V HA 0.572 4.693 4.120 0.001 0.000 0.308 185 V C -1.617 174.524 176.094 0.079 0.000 1.062 185 V CA -0.515 61.889 62.300 0.173 0.000 0.901 185 V CB 1.907 33.866 31.823 0.227 0.000 1.003 185 V HN 0.988 nan 8.190 nan 0.000 0.425 186 D N 4.885 125.298 120.400 0.023 0.000 2.467 186 D HA 0.161 4.801 4.640 0.001 0.000 0.220 186 D C 0.091 176.354 176.300 -0.062 0.000 1.103 186 D CA 0.170 54.151 54.000 -0.032 0.000 0.886 186 D CB 0.432 41.190 40.800 -0.069 0.000 1.025 186 D HN 0.660 nan 8.370 nan 0.000 0.514 187 N N 3.846 122.532 118.700 -0.023 0.000 2.968 187 N HA -0.009 4.731 4.740 0.001 0.000 0.271 187 N C -0.526 174.962 175.510 -0.037 0.000 1.174 187 N CA -0.111 52.926 53.050 -0.023 0.000 1.096 187 N CB -0.010 38.486 38.487 0.014 0.000 1.403 187 N HN 0.437 nan 8.380 nan 0.000 0.522 188 E N 0.614 120.770 120.200 -0.072 0.000 2.403 188 E HA -0.270 4.080 4.350 0.001 0.000 0.241 188 E C -0.009 176.567 176.600 -0.040 0.000 1.201 188 E CA 0.575 56.939 56.400 -0.061 0.000 0.721 188 E CB -0.767 28.909 29.700 -0.040 0.000 1.245 188 E HN 0.793 nan 8.360 nan 0.000 0.392 189 E N -0.111 120.062 120.200 -0.044 0.000 2.190 189 E HA -0.024 4.326 4.350 0.001 0.000 0.191 189 E C 1.815 178.384 176.600 -0.052 0.000 0.978 189 E CA 0.298 56.680 56.400 -0.030 0.000 0.839 189 E CB 0.044 29.731 29.700 -0.022 0.000 0.787 189 E HN 0.336 nan 8.360 nan 0.000 0.473 190 N N 0.473 119.127 118.700 -0.077 0.000 2.333 190 N HA -0.037 4.703 4.740 0.001 0.000 0.183 190 N C -0.004 175.467 175.510 -0.064 0.000 1.030 190 N CA 0.625 53.619 53.050 -0.092 0.000 0.867 190 N CB 0.647 39.069 38.487 -0.107 0.000 1.027 190 N HN 0.036 nan 8.380 nan 0.000 0.435 191 E N 0.221 120.384 120.200 -0.061 0.000 2.367 191 E HA 0.373 4.724 4.350 0.001 0.000 0.273 191 E C -1.071 175.502 176.600 -0.044 0.000 0.903 191 E CA -0.639 55.733 56.400 -0.046 0.000 0.764 191 E CB 2.814 32.487 29.700 -0.046 0.000 1.252 191 E HN 0.109 nan 8.360 nan 0.000 0.446 192 I N 1.548 122.100 120.570 -0.030 0.000 2.496 192 I HA 0.198 4.368 4.170 0.001 0.000 0.285 192 I C 1.215 177.316 176.117 -0.027 0.000 1.080 192 I CA 0.992 62.277 61.300 -0.024 0.000 1.404 192 I CB 0.611 38.603 38.000 -0.013 0.000 1.403 192 I HN 0.952 nan 8.210 nan 0.000 0.539 193 G N 6.082 114.864 108.800 -0.030 0.000 2.175 193 G HA2 -0.219 3.741 3.960 0.001 0.000 0.244 193 G HA3 -0.219 3.741 3.960 0.001 0.000 0.244 193 G C -0.020 174.852 174.900 -0.046 0.000 0.982 193 G CA -0.409 44.676 45.100 -0.025 0.000 0.641 193 G HN 0.496 nan 8.290 nan 0.000 0.527 194 I N 0.524 121.045 120.570 -0.083 0.000 2.582 194 I HA 0.653 4.823 4.170 0.001 0.000 0.292 194 I C 0.116 176.089 176.117 -0.240 0.000 1.066 194 I CA -0.836 60.379 61.300 -0.142 0.000 1.053 194 I CB 1.957 39.894 38.000 -0.105 0.000 1.241 194 I HN 0.016 nan 8.210 nan 0.000 0.421 195 M N 4.489 123.804 119.600 -0.475 0.000 2.591 195 M HA 0.616 5.096 4.480 0.001 0.000 0.306 195 M C -1.468 174.283 176.300 -0.915 0.000 1.190 195 M CA -0.483 54.413 55.300 -0.674 0.000 0.889 195 M CB 2.641 34.770 32.600 -0.785 0.000 1.728 195 M HN 0.556 nan 8.290 nan 0.000 0.458 196 C N 0.986 119.996 119.300 -0.482 0.000 2.888 196 C HA 0.804 5.264 4.460 0.001 0.000 0.308 196 C C -0.655 174.381 174.990 0.077 0.000 1.213 196 C CA -0.902 58.012 59.018 -0.173 0.000 1.461 196 C CB 1.986 29.673 27.740 -0.088 0.000 1.934 196 C HN 0.632 nan 8.230 nan 0.000 0.474 197 V N 1.804 121.847 119.914 0.215 0.000 2.448 197 V HA 0.904 5.024 4.120 0.001 0.000 0.295 197 V C 0.380 176.535 176.094 0.101 0.000 1.025 197 V CA 0.063 62.475 62.300 0.186 0.000 0.859 197 V CB 1.620 33.553 31.823 0.183 0.000 0.988 197 V HN 1.176 nan 8.190 nan 0.000 0.431 198 G N 2.775 111.643 108.800 0.114 0.000 2.701 198 G HA2 0.712 4.672 3.960 0.001 0.000 0.300 198 G HA3 0.712 4.672 3.960 0.001 0.000 0.300 198 G C -1.125 173.837 174.900 0.104 0.000 1.410 198 G CA -0.473 44.675 45.100 0.079 0.000 1.014 198 G HN 0.990 nan 8.290 nan 0.000 0.509 199 V N -0.468 119.473 119.914 0.045 0.000 3.046 199 V HA 0.968 5.089 4.120 0.001 0.000 0.316 199 V C -2.646 173.372 176.094 -0.127 0.000 1.104 199 V CA -2.769 59.543 62.300 0.021 0.000 1.006 199 V CB 2.650 34.489 31.823 0.027 0.000 1.058 199 V HN 0.638 nan 8.190 nan 0.000 0.440 200 P HA 0.571 nan 4.420 nan 0.000 0.285 200 P C -1.001 175.824 177.300 -0.792 0.000 1.269 200 P CA -0.606 62.133 63.100 -0.603 0.000 0.844 200 P CB 1.862 33.004 31.700 -0.930 0.000 1.094 201 I N 1.971 122.118 120.570 -0.705 0.000 2.378 201 I HA 0.351 4.521 4.170 0.001 0.000 0.291 201 I C 0.013 175.707 176.117 -0.705 0.000 0.992 201 I CA -0.741 60.229 61.300 -0.549 0.000 1.154 201 I CB 0.683 38.526 38.000 -0.262 0.000 1.315 201 I HN 0.167 nan 8.210 nan 0.000 0.448 202 F N 3.676 123.388 119.950 -0.397 0.000 2.432 202 F HA 0.328 4.855 4.527 0.001 0.000 0.329 202 F C 0.620 176.264 175.800 -0.260 0.000 1.076 202 F CA -0.757 56.950 58.000 -0.488 0.000 1.018 202 F CB 0.964 39.290 39.000 -1.123 0.000 1.201 202 F HN 0.489 nan 8.300 nan 0.000 0.489 203 D N -0.355 120.104 120.400 0.099 0.000 2.507 203 D HA 0.023 4.663 4.640 0.001 0.000 0.280 203 D C 1.271 177.719 176.300 0.246 0.000 1.219 203 D CA -0.153 53.940 54.000 0.155 0.000 1.085 203 D CB -0.211 40.664 40.800 0.125 0.000 1.134 203 D HN 0.679 nan 8.370 nan 0.000 0.583 204 H N -1.051 118.132 119.070 0.189 0.000 2.457 204 H HA 0.001 4.558 4.556 0.001 0.000 0.294 204 H C 0.286 175.742 175.328 0.213 0.000 1.064 204 H CA 0.789 56.959 56.048 0.202 0.000 1.330 204 H CB -0.276 29.536 29.762 0.084 0.000 1.395 204 H HN 0.239 nan 8.280 nan 0.000 0.541 205 N N 0.635 119.068 118.700 -0.445 0.000 2.398 205 N HA 0.049 4.789 4.740 0.001 0.000 0.188 205 N C 0.975 176.528 175.510 0.072 0.000 1.122 205 N CA 0.896 53.814 53.050 -0.221 0.000 0.866 205 N CB 0.491 38.788 38.487 -0.317 0.000 0.970 205 N HN 0.714 nan 8.380 nan 0.000 0.462 206 G N 0.599 109.532 108.800 0.221 0.000 2.136 206 G HA2 -0.312 3.648 3.960 0.001 0.000 0.242 206 G HA3 -0.312 3.648 3.960 0.001 0.000 0.242 206 G C -0.236 174.795 174.900 0.220 0.000 0.989 206 G CA -0.004 45.223 45.100 0.211 0.000 0.682 206 G HN 0.479 nan 8.290 nan 0.000 0.522 207 Y N 2.246 122.615 120.300 0.114 0.000 2.313 207 Y HA 0.524 5.075 4.550 0.001 0.000 0.332 207 Y C -1.763 174.211 175.900 0.123 0.000 1.071 207 Y CA -2.114 56.066 58.100 0.133 0.000 1.169 207 Y CB 1.557 40.044 38.460 0.045 0.000 1.192 207 Y HN 0.047 nan 8.280 nan 0.000 0.487 208 P HA -0.074 nan 4.420 nan 0.000 0.244 208 P C 0.759 177.873 177.300 -0.310 0.000 1.723 208 P CA 0.375 63.218 63.100 -0.428 0.000 1.110 208 P CB -0.276 31.204 31.700 -0.366 0.000 1.972 209 V N -0.137 119.722 119.914 -0.091 0.000 2.913 209 V HA 0.252 4.372 4.120 0.001 0.000 0.260 209 V C 0.810 176.884 176.094 -0.034 0.000 1.098 209 V CA 1.179 63.511 62.300 0.054 0.000 1.121 209 V CB -1.103 30.788 31.823 0.114 0.000 0.714 209 V HN 0.512 nan 8.190 nan 0.000 0.487 210 A N -1.535 121.202 122.820 -0.139 0.000 2.515 210 A HA 0.819 5.139 4.320 0.001 0.000 0.292 210 A C -0.388 177.086 177.584 -0.183 0.000 1.065 210 A CA -0.149 51.816 52.037 -0.119 0.000 0.641 210 A CB 0.620 19.583 19.000 -0.061 0.000 1.306 210 A HN 1.272 nan 8.150 nan 0.000 0.441 211 G N -0.802 107.927 108.800 -0.118 0.000 2.706 211 G HA2 0.721 4.681 3.960 0.001 0.000 0.297 211 G HA3 0.721 4.681 3.960 0.001 0.000 0.297 211 G C -1.002 173.869 174.900 -0.048 0.000 1.403 211 G CA 0.071 45.100 45.100 -0.118 0.000 0.954 211 G HN 1.718 nan 8.290 nan 0.000 0.500 212 V N -0.008 119.876 119.914 -0.048 0.000 2.667 212 V HA 0.932 5.053 4.120 0.001 0.000 0.308 212 V C 0.255 176.356 176.094 0.011 0.000 1.048 212 V CA -0.691 61.605 62.300 -0.007 0.000 0.928 212 V CB 1.036 32.843 31.823 -0.025 0.000 1.004 212 V HN 1.315 nan 8.190 nan 0.000 0.444 213 S N 2.390 118.113 115.700 0.039 0.000 2.596 213 S HA 0.798 5.268 4.470 0.001 0.000 0.270 213 S C -1.167 173.454 174.600 0.035 0.000 1.155 213 S CA -0.885 57.341 58.200 0.043 0.000 0.827 213 S CB 1.749 64.987 63.200 0.062 0.000 1.130 213 S HN 0.649 nan 8.310 nan 0.000 0.467 214 I N 1.600 122.182 120.570 0.020 0.000 2.433 214 I HA 0.524 4.694 4.170 0.001 0.000 0.292 214 I C -0.430 175.741 176.117 0.091 0.000 1.001 214 I CA -0.456 60.827 61.300 -0.028 0.000 1.119 214 I CB 2.086 39.940 38.000 -0.244 0.000 1.289 214 I HN 0.602 nan 8.210 nan 0.000 0.438 215 S N 3.228 118.978 115.700 0.083 0.000 2.500 215 S HA 0.895 5.365 4.470 0.001 0.000 0.301 215 S C -0.081 174.581 174.600 0.103 0.000 1.092 215 S CA -0.636 57.593 58.200 0.049 0.000 1.030 215 S CB 2.117 65.345 63.200 0.047 0.000 1.031 215 S HN 0.903 nan 8.310 nan 0.000 0.483 216 G N 0.465 109.296 108.800 0.052 0.000 2.608 216 G HA2 0.505 4.465 3.960 0.001 0.000 0.291 216 G HA3 0.505 4.465 3.960 0.001 0.000 0.291 216 G C -1.247 173.706 174.900 0.088 0.000 1.425 216 G CA -0.636 44.600 45.100 0.227 0.000 0.787 216 G HN 0.620 nan 8.290 nan 0.000 0.484 217 V N 1.772 121.777 119.914 0.150 0.000 2.540 217 V HA 0.314 4.434 4.120 0.001 0.000 0.297 217 V C 2.029 178.201 176.094 0.131 0.000 1.024 217 V CA 0.682 63.036 62.300 0.090 0.000 1.105 217 V CB 0.241 32.118 31.823 0.090 0.000 0.938 217 V HN 1.363 nan 8.190 nan 0.000 0.482 218 A N 6.505 129.335 122.820 0.016 0.000 1.923 218 A HA -0.310 4.010 4.320 0.001 0.000 0.222 218 A C 2.281 179.963 177.584 0.163 0.000 1.258 218 A CA 2.809 54.860 52.037 0.023 0.000 0.670 218 A CB -0.705 18.292 19.000 -0.004 0.000 0.834 218 A HN 1.036 nan 8.150 nan 0.000 0.470 219 R N -0.131 120.446 120.500 0.128 0.000 2.113 219 R HA -0.244 4.096 4.340 0.001 0.000 0.244 219 R C 1.886 178.282 176.300 0.161 0.000 1.142 219 R CA 2.083 58.256 56.100 0.121 0.000 0.953 219 R CB -0.686 29.663 30.300 0.081 0.000 0.860 219 R HN 0.542 nan 8.270 nan 0.000 0.438 220 K N -0.056 120.476 120.400 0.219 0.000 2.281 220 K HA -0.089 4.231 4.320 0.001 0.000 0.203 220 K C 0.222 176.891 176.600 0.115 0.000 1.046 220 K CA 0.807 57.198 56.287 0.173 0.000 0.938 220 K CB -0.156 32.475 32.500 0.217 0.000 0.737 220 K HN 0.142 nan 8.250 nan 0.000 0.458 221 F N 2.479 122.470 119.950 0.068 0.000 2.661 221 F HA 0.027 4.554 4.527 0.000 0.000 0.356 221 F C 0.945 176.753 175.800 0.014 0.000 1.244 221 F CA -0.410 57.628 58.000 0.064 0.000 1.290 221 F CB -0.761 38.299 39.000 0.101 0.000 1.677 221 F HN -0.072 nan 8.300 nan 0.000 0.649 222 T N -2.635 111.915 114.554 -0.008 0.000 2.899 222 T HA 0.192 4.542 4.350 0.001 0.000 0.284 222 T C 1.411 176.089 174.700 -0.038 0.000 1.004 222 T CA -0.469 61.624 62.100 -0.011 0.000 1.043 222 T CB 1.216 70.056 68.868 -0.047 0.000 1.013 222 T HN 0.634 nan 8.240 nan 0.000 0.518 223 E N 1.066 121.264 120.200 -0.004 0.000 2.169 223 E HA -0.343 4.007 4.350 0.001 0.000 0.202 223 E C 1.576 178.152 176.600 -0.040 0.000 1.016 223 E CA 2.007 58.409 56.400 0.003 0.000 0.817 223 E CB -0.368 29.340 29.700 0.013 0.000 0.736 223 E HN 0.919 nan 8.360 nan 0.000 0.462 224 E N 0.620 120.769 120.200 -0.084 0.000 2.250 224 E HA -0.061 4.289 4.350 0.001 0.000 0.192 224 E C 1.832 178.291 176.600 -0.236 0.000 0.986 224 E CA 0.479 56.806 56.400 -0.121 0.000 0.849 224 E CB -0.023 29.615 29.700 -0.104 0.000 0.797 224 E HN 0.018 nan 8.360 nan 0.000 0.482 225 K N 1.541 121.738 120.400 -0.338 0.000 2.062 225 K HA 0.081 4.401 4.320 0.001 0.000 0.205 225 K C 2.023 178.176 176.600 -0.745 0.000 1.051 225 K CA 0.788 56.656 56.287 -0.699 0.000 0.941 225 K CB -0.319 31.705 32.500 -0.793 0.000 0.719 225 K HN 0.147 nan 8.250 nan 0.000 0.440 226 I N 0.573 120.922 120.570 -0.368 0.000 2.163 226 I HA -0.305 3.865 4.170 0.001 0.000 0.243 226 I C 2.390 178.404 176.117 -0.172 0.000 1.085 226 I CA 1.589 62.800 61.300 -0.147 0.000 1.347 226 I CB -0.272 37.755 38.000 0.044 0.000 1.044 226 I HN 0.374 nan 8.210 nan 0.000 0.408 227 E N 1.003 121.129 120.200 -0.123 0.000 2.077 227 E HA -0.298 4.052 4.350 0.001 0.000 0.193 227 E C 2.105 178.634 176.600 -0.119 0.000 0.989 227 E CA 1.487 57.840 56.400 -0.078 0.000 0.800 227 E CB -0.022 29.670 29.700 -0.012 0.000 0.746 227 E HN 0.455 nan 8.360 nan 0.000 0.452 228 E N -0.393 119.702 120.200 -0.176 0.000 2.038 228 E HA -0.220 4.130 4.350 0.001 0.000 0.195 228 E C 1.941 178.498 176.600 -0.072 0.000 1.000 228 E CA 1.408 57.711 56.400 -0.162 0.000 0.803 228 E CB -0.269 29.262 29.700 -0.282 0.000 0.750 228 E HN 0.479 nan 8.360 nan 0.000 0.448 229 Y N 0.876 121.065 120.300 -0.184 0.000 2.097 229 Y HA -0.275 4.276 4.550 0.001 0.000 0.282 229 Y C 3.121 178.907 175.900 -0.190 0.000 1.152 229 Y CA 0.880 58.867 58.100 -0.187 0.000 1.136 229 Y CB -0.290 38.031 38.460 -0.232 0.000 0.975 229 Y HN 0.269 nan 8.280 nan 0.000 0.498 230 S N 0.027 115.643 115.700 -0.140 0.000 2.359 230 S HA -0.300 4.171 4.470 0.001 0.000 0.223 230 S C 1.570 176.101 174.600 -0.115 0.000 1.039 230 S CA 1.798 59.807 58.200 -0.318 0.000 1.042 230 S CB -0.907 61.673 63.200 -1.033 0.000 0.915 230 S HN 0.430 nan 8.310 nan 0.000 0.439 231 D N 1.384 121.744 120.400 -0.066 0.000 2.149 231 D HA -0.136 4.505 4.640 0.001 0.000 0.194 231 D C 1.914 178.224 176.300 0.016 0.000 1.001 231 D CA 1.823 55.826 54.000 0.006 0.000 0.849 231 D CB -0.386 40.419 40.800 0.008 0.000 0.939 231 D HN 0.419 nan 8.370 nan 0.000 0.449 232 V N 0.070 119.991 119.914 0.013 0.000 2.343 232 V HA -0.228 3.893 4.120 0.001 0.000 0.247 232 V C 2.591 178.693 176.094 0.014 0.000 1.051 232 V CA 1.259 63.571 62.300 0.019 0.000 1.036 232 V CB -0.817 31.021 31.823 0.025 0.000 0.654 232 V HN 0.264 nan 8.190 nan 0.000 0.451 233 L N -0.246 120.978 121.223 0.001 0.000 1.989 233 L HA -0.202 4.138 4.340 0.001 0.000 0.211 233 L C 2.767 179.648 176.870 0.017 0.000 1.071 233 L CA 2.025 56.864 54.840 -0.001 0.000 0.749 233 L CB -0.708 41.342 42.059 -0.015 0.000 0.890 233 L HN 0.273 nan 8.230 nan 0.000 0.431 234 K N -0.079 120.343 120.400 0.037 0.000 2.026 234 K HA -0.249 4.071 4.320 0.001 0.000 0.208 234 K C 2.028 178.664 176.600 0.060 0.000 1.048 234 K CA 1.661 57.983 56.287 0.059 0.000 0.929 234 K CB -0.251 32.307 32.500 0.097 0.000 0.713 234 K HN 0.312 nan 8.250 nan 0.000 0.439 235 E N 1.294 121.529 120.200 0.059 0.000 2.086 235 E HA -0.257 4.093 4.350 0.001 0.000 0.200 235 E C 1.599 178.247 176.600 0.081 0.000 1.012 235 E CA 1.475 57.914 56.400 0.064 0.000 0.812 235 E CB 0.203 29.933 29.700 0.051 0.000 0.743 235 E HN 0.062 nan 8.360 nan 0.000 0.453 236 K N -0.231 120.216 120.400 0.079 0.000 2.228 236 K HA 0.014 4.334 4.320 0.001 0.000 0.202 236 K C 1.871 178.509 176.600 0.064 0.000 1.051 236 K CA 0.877 57.242 56.287 0.130 0.000 0.960 236 K CB -0.082 32.487 32.500 0.114 0.000 0.743 236 K HN 0.222 nan 8.250 nan 0.000 0.458 237 A N 1.629 124.462 122.820 0.023 0.000 1.970 237 A HA -0.101 4.220 4.320 0.001 0.000 0.216 237 A C 1.883 179.469 177.584 0.002 0.000 1.170 237 A CA 0.983 53.005 52.037 -0.026 0.000 0.645 237 A CB -0.065 18.908 19.000 -0.046 0.000 0.816 237 A HN 0.131 nan 8.150 nan 0.000 0.447 238 E N 0.530 120.765 120.200 0.058 0.000 2.047 238 E HA -0.177 4.174 4.350 0.001 0.000 0.191 238 E C 1.782 178.437 176.600 0.092 0.000 0.987 238 E CA 1.317 57.780 56.400 0.105 0.000 0.799 238 E CB -0.584 29.186 29.700 0.117 0.000 0.752 238 E HN 0.761 nan 8.360 nan 0.000 0.449 239 E N 0.648 120.895 120.200 0.079 0.000 2.070 239 E HA -0.179 4.171 4.350 0.001 0.000 0.197 239 E C 2.267 178.848 176.600 -0.032 0.000 1.004 239 E CA 1.151 57.599 56.400 0.080 0.000 0.805 239 E CB -0.208 29.622 29.700 0.217 0.000 0.744 239 E HN 0.229 nan 8.360 nan 0.000 0.451 240 I N 0.587 121.058 120.570 -0.166 0.000 2.142 240 I HA -0.278 3.893 4.170 0.001 0.000 0.240 240 I C 2.453 178.553 176.117 -0.028 0.000 1.078 240 I CA 0.970 62.151 61.300 -0.198 0.000 1.343 240 I CB -0.342 37.524 38.000 -0.224 0.000 1.046 240 I HN 0.007 nan 8.210 nan 0.000 0.405 241 S N 0.179 115.886 115.700 0.011 0.000 2.400 241 S HA -0.219 4.251 4.470 0.001 0.000 0.232 241 S C 2.063 176.786 174.600 0.205 0.000 1.025 241 S CA 1.285 59.540 58.200 0.092 0.000 0.993 241 S CB -0.406 62.836 63.200 0.069 0.000 0.808 241 S HN 0.348 nan 8.310 nan 0.000 0.478 242 R N 1.340 121.948 120.500 0.179 0.000 2.092 242 R HA 0.009 4.349 4.340 0.001 0.000 0.231 242 R C 1.695 178.080 176.300 0.142 0.000 1.119 242 R CA 1.158 57.362 56.100 0.174 0.000 0.970 242 R CB -0.043 30.334 30.300 0.129 0.000 0.864 242 R HN 0.274 nan 8.270 nan 0.000 0.440 243 K N 0.135 120.604 120.400 0.115 0.000 2.486 243 K HA 0.005 4.325 4.320 0.001 0.000 0.194 243 K C 1.290 178.006 176.600 0.193 0.000 1.033 243 K CA 0.457 56.817 56.287 0.122 0.000 1.004 243 K CB 0.265 32.810 32.500 0.075 0.000 0.798 243 K HN 0.268 nan 8.250 nan 0.000 0.495 244 L N -0.540 120.804 121.223 0.202 0.000 2.607 244 L HA 0.163 4.503 4.340 0.001 0.000 0.228 244 L C 0.952 177.940 176.870 0.198 0.000 1.123 244 L CA 0.182 55.165 54.840 0.238 0.000 0.890 244 L CB 0.331 42.519 42.059 0.214 0.000 1.103 244 L HN 0.384 nan 8.230 nan 0.000 0.468 245 G N -0.947 107.968 108.800 0.191 0.000 2.159 245 G HA2 -0.327 3.634 3.960 0.001 0.000 0.227 245 G HA3 -0.327 3.634 3.960 0.001 0.000 0.227 245 G C 0.025 175.064 174.900 0.232 0.000 0.986 245 G CA -0.307 44.897 45.100 0.174 0.000 0.651 245 G HN 0.213 nan 8.290 nan 0.000 0.523 246 Y N 0.000 120.370 120.300 0.116 0.000 2.660 246 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 246 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 246 Y CB 0.000 38.527 38.460 0.112 0.000 1.050 246 Y HN 0.000 nan 8.280 nan 0.000 0.758