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 3dol_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXDSTKWRKL VDFRELNKRT QDFWXXXXGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TTXXXXXXXX XXXXXXXXEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.142 176.117 0.042 0.000 1.063 5 I CA 0.000 61.326 61.300 0.044 0.000 1.566 5 I CB 0.000 38.029 38.000 0.048 0.000 1.214 6 E N 1.328 121.552 120.200 0.040 0.000 2.339 6 E HA 0.541 4.894 4.350 0.004 0.000 0.262 6 E C -1.224 175.401 176.600 0.043 0.000 0.934 6 E CA -0.274 56.149 56.400 0.038 0.000 0.802 6 E CB 2.322 32.040 29.700 0.031 0.000 1.275 6 E HN 0.601 nan 8.360 nan 0.000 0.427 7 T N -2.323 112.257 114.554 0.043 0.000 2.797 7 T HA 0.448 4.800 4.350 0.004 0.000 0.279 7 T C -0.196 174.529 174.700 0.042 0.000 0.991 7 T CA -0.797 61.331 62.100 0.047 0.000 0.979 7 T CB 1.239 70.140 68.868 0.055 0.000 0.943 7 T HN 0.160 nan 8.240 nan 0.000 0.444 8 V N 5.088 125.025 119.914 0.037 0.000 2.498 8 V HA 0.450 4.573 4.120 0.004 0.000 0.279 8 V C -2.341 173.781 176.094 0.047 0.000 1.048 8 V CA -2.109 60.213 62.300 0.036 0.000 0.967 8 V CB 0.573 32.410 31.823 0.023 0.000 0.988 8 V HN 0.851 nan 8.190 nan 0.000 0.473 9 P HA 0.205 nan 4.420 nan 0.000 0.266 9 P C -1.284 176.052 177.300 0.060 0.000 1.195 9 P CA 0.214 63.350 63.100 0.061 0.000 0.768 9 P CB 0.566 32.299 31.700 0.055 0.000 0.838 10 V N 3.290 123.233 119.914 0.050 0.000 2.808 10 V HA 0.415 4.538 4.120 0.004 0.000 0.308 10 V C -0.068 176.050 176.094 0.041 0.000 1.099 10 V CA -0.642 61.647 62.300 -0.019 0.000 0.920 10 V CB 2.160 33.846 31.823 -0.228 0.000 1.014 10 V HN 0.455 nan 8.190 nan 0.000 0.425 11 K N 3.081 123.497 120.400 0.027 0.000 2.352 11 K HA 0.760 5.083 4.320 0.004 0.000 0.240 11 K C -1.055 175.607 176.600 0.103 0.000 1.017 11 K CA -0.889 55.476 56.287 0.130 0.000 0.851 11 K CB 2.481 35.014 32.500 0.055 0.000 1.261 11 K HN 0.392 nan 8.250 nan 0.000 0.451 12 L N 1.155 122.435 121.223 0.095 0.000 2.488 12 L HA 0.349 4.692 4.340 0.004 0.000 0.249 12 L C 0.178 177.016 176.870 -0.053 0.000 1.151 12 L CA -0.698 54.138 54.840 -0.006 0.000 0.806 12 L CB 0.549 42.515 42.059 -0.155 0.000 1.261 12 L HN 0.391 nan 8.230 nan 0.000 0.484 13 K N 0.643 120.999 120.400 -0.072 0.000 2.185 13 K HA 0.257 4.579 4.320 0.004 0.000 0.271 13 K C -2.329 174.241 176.600 -0.050 0.000 1.013 13 K CA -1.623 54.619 56.287 -0.076 0.000 0.943 13 K CB 0.221 32.675 32.500 -0.077 0.000 0.998 13 K HN 0.219 nan 8.250 nan 0.000 0.468 14 P HA -0.175 nan 4.420 nan 0.000 0.259 14 P C 0.586 177.876 177.300 -0.017 0.000 1.155 14 P CA 1.372 64.458 63.100 -0.024 0.000 0.759 14 P CB 0.206 31.892 31.700 -0.024 0.000 0.753 15 G N 2.309 111.105 108.800 -0.007 0.000 2.184 15 G HA2 -0.263 3.699 3.960 0.004 0.000 0.264 15 G HA3 -0.263 3.699 3.960 0.004 0.000 0.264 15 G C 0.206 175.104 174.900 -0.004 0.000 0.975 15 G CA -0.226 44.873 45.100 -0.001 0.000 0.642 15 G HN 0.434 nan 8.290 nan 0.000 0.536 16 M N 0.994 120.581 119.600 -0.021 0.000 2.180 16 M HA 0.455 4.938 4.480 0.004 0.000 0.358 16 M C 0.184 176.454 176.300 -0.050 0.000 1.233 16 M CA -0.506 54.773 55.300 -0.035 0.000 1.114 16 M CB 1.059 33.624 32.600 -0.058 0.000 1.594 16 M HN 0.262 nan 8.290 nan 0.000 0.467 17 D N 1.332 121.719 120.400 -0.022 0.000 2.437 17 D HA 0.604 5.246 4.640 0.004 0.000 0.259 17 D C 0.109 176.357 176.300 -0.086 0.000 1.118 17 D CA -0.126 53.881 54.000 0.011 0.000 1.017 17 D CB 1.239 42.108 40.800 0.115 0.000 1.120 17 D HN 0.681 nan 8.370 nan 0.000 0.541 18 G N 0.222 108.963 108.800 -0.097 0.000 2.539 18 G HA2 0.384 4.347 3.960 0.004 0.000 0.258 18 G HA3 0.384 4.347 3.960 0.004 0.000 0.258 18 G C -2.226 172.723 174.900 0.082 0.000 1.202 18 G CA -0.958 43.919 45.100 -0.371 0.000 0.851 18 G HN 0.460 nan 8.290 nan 0.000 0.556 19 P HA 0.214 nan 4.420 nan 0.000 0.269 19 P C -0.830 176.609 177.300 0.232 0.000 1.209 19 P CA -0.057 63.126 63.100 0.138 0.000 0.776 19 P CB 1.118 32.884 31.700 0.111 0.000 0.876 20 K N 1.267 121.763 120.400 0.160 0.000 3.350 20 K HA 0.254 4.576 4.320 0.004 0.000 0.181 20 K C -0.758 175.893 176.600 0.084 0.000 1.064 20 K CA -0.299 56.061 56.287 0.122 0.000 0.839 20 K CB 0.667 33.222 32.500 0.093 0.000 0.819 20 K HN 0.152 nan 8.250 nan 0.000 0.523 21 V N 2.273 122.235 119.914 0.081 0.000 2.530 21 V HA 0.119 4.242 4.120 0.004 0.000 0.282 21 V C 0.429 176.541 176.094 0.031 0.000 1.048 21 V CA -0.664 61.678 62.300 0.070 0.000 0.997 21 V CB 0.555 32.422 31.823 0.073 0.000 0.987 21 V HN 0.418 nan 8.190 nan 0.000 0.477 22 K N 3.417 123.848 120.400 0.052 0.000 2.326 22 K HA 0.370 4.693 4.320 0.004 0.000 0.275 22 K C -0.190 176.385 176.600 -0.042 0.000 1.018 22 K CA -0.588 55.714 56.287 0.024 0.000 0.962 22 K CB 0.812 33.349 32.500 0.062 0.000 0.953 22 K HN 0.548 nan 8.250 nan 0.000 0.475 23 Q N 3.403 123.143 119.800 -0.100 0.000 2.288 23 Q HA 0.154 4.496 4.340 0.004 0.000 0.258 23 Q C -1.480 174.457 176.000 -0.105 0.000 0.957 23 Q CA -0.337 55.316 55.803 -0.249 0.000 0.919 23 Q CB 0.363 28.993 28.738 -0.180 0.000 1.185 23 Q HN 0.604 nan 8.270 nan 0.000 0.408 24 W N 4.442 125.758 121.300 0.026 0.000 2.184 24 W HA 0.583 5.246 4.660 0.005 0.000 0.338 24 W C -2.220 174.276 176.519 -0.038 0.000 1.257 24 W CA -2.536 54.800 57.345 -0.016 0.000 1.243 24 W CB -0.625 28.811 29.460 -0.040 0.000 1.122 24 W HN 0.517 nan 8.180 nan 0.000 0.585 25 P HA 0.154 nan 4.420 nan 0.000 0.269 25 P C -0.798 176.558 177.300 0.092 0.000 1.209 25 P CA 0.173 63.326 63.100 0.088 0.000 0.776 25 P CB 1.265 32.986 31.700 0.035 0.000 0.876 26 L N 1.306 122.553 121.223 0.041 0.000 2.354 26 L HA 0.427 4.770 4.340 0.004 0.000 0.264 26 L C 1.044 177.903 176.870 -0.019 0.000 1.008 26 L CA -0.951 53.899 54.840 0.018 0.000 0.819 26 L CB 2.151 44.219 42.059 0.014 0.000 1.339 26 L HN 0.375 nan 8.230 nan 0.000 0.420 27 T N -3.300 111.234 114.554 -0.033 0.000 2.860 27 T HA 0.048 4.400 4.350 0.004 0.000 0.299 27 T C 0.881 175.544 174.700 -0.061 0.000 1.045 27 T CA -0.362 61.717 62.100 -0.034 0.000 1.071 27 T CB 1.399 70.257 68.868 -0.018 0.000 0.985 27 T HN 0.782 nan 8.240 nan 0.000 0.537 28 E N 0.663 120.835 120.200 -0.047 0.000 2.097 28 E HA -0.242 4.111 4.350 0.004 0.000 0.196 28 E C 1.923 178.462 176.600 -0.102 0.000 1.000 28 E CA 1.685 58.050 56.400 -0.059 0.000 0.804 28 E CB -0.063 29.617 29.700 -0.034 0.000 0.740 28 E HN 0.857 nan 8.360 nan 0.000 0.454 29 E N 0.118 120.254 120.200 -0.105 0.000 2.110 29 E HA -0.161 4.192 4.350 0.004 0.000 0.193 29 E C 1.933 178.252 176.600 -0.468 0.000 0.988 29 E CA 1.224 57.513 56.400 -0.184 0.000 0.804 29 E CB 0.135 29.814 29.700 -0.036 0.000 0.745 29 E HN 0.155 nan 8.360 nan 0.000 0.458 30 K N 0.020 120.152 120.400 -0.447 0.000 2.103 30 K HA -0.054 4.268 4.320 0.004 0.000 0.204 30 K C 2.101 178.484 176.600 -0.362 0.000 1.052 30 K CA 0.876 56.823 56.287 -0.567 0.000 0.945 30 K CB -0.044 32.278 32.500 -0.295 0.000 0.722 30 K HN 0.158 nan 8.250 nan 0.000 0.443 31 I N 1.475 121.914 120.570 -0.219 0.000 2.179 31 I HA -0.288 3.885 4.170 0.004 0.000 0.242 31 I C 2.221 178.248 176.117 -0.150 0.000 1.088 31 I CA 1.392 62.609 61.300 -0.139 0.000 1.357 31 I CB -0.174 37.774 38.000 -0.087 0.000 1.051 31 I HN 0.097 nan 8.210 nan 0.000 0.409 32 K N 0.787 121.081 120.400 -0.176 0.000 2.057 32 K HA -0.147 4.175 4.320 0.004 0.000 0.207 32 K C 2.266 178.754 176.600 -0.187 0.000 1.049 32 K CA 1.508 57.706 56.287 -0.148 0.000 0.931 32 K CB -0.245 32.179 32.500 -0.127 0.000 0.714 32 K HN 0.325 nan 8.250 nan 0.000 0.440 33 A N 1.258 123.872 122.820 -0.344 0.000 1.898 33 A HA -0.113 4.209 4.320 0.004 0.000 0.216 33 A C 2.095 179.553 177.584 -0.210 0.000 1.181 33 A CA 1.163 52.978 52.037 -0.370 0.000 0.620 33 A CB -0.557 17.910 19.000 -0.889 0.000 0.819 33 A HN 0.150 nan 8.150 nan 0.000 0.442 34 L N -0.604 120.499 121.223 -0.199 0.000 2.093 34 L HA -0.147 4.195 4.340 0.004 0.000 0.208 34 L C 2.519 179.367 176.870 -0.037 0.000 1.085 34 L CA 0.899 55.680 54.840 -0.099 0.000 0.755 34 L CB -0.513 41.501 42.059 -0.074 0.000 0.904 34 L HN 0.239 nan 8.230 nan 0.000 0.435 35 V N -0.251 119.642 119.914 -0.035 0.000 2.295 35 V HA -0.295 3.827 4.120 0.004 0.000 0.246 35 V C 2.429 178.519 176.094 -0.007 0.000 1.049 35 V CA 1.800 64.105 62.300 0.008 0.000 1.024 35 V CB -0.387 31.432 31.823 -0.008 0.000 0.648 35 V HN 0.441 nan 8.190 nan 0.000 0.447 36 E N -0.187 119.991 120.200 -0.036 0.000 2.023 36 E HA -0.230 4.123 4.350 0.004 0.000 0.196 36 E C 2.202 178.780 176.600 -0.036 0.000 1.003 36 E CA 1.841 58.223 56.400 -0.031 0.000 0.809 36 E CB -0.222 29.459 29.700 -0.031 0.000 0.755 36 E HN 0.551 nan 8.360 nan 0.000 0.449 37 I N 0.544 121.086 120.570 -0.046 0.000 2.163 37 I HA -0.368 3.805 4.170 0.004 0.000 0.243 37 I C 2.567 178.629 176.117 -0.092 0.000 1.085 37 I CA 0.878 62.143 61.300 -0.059 0.000 1.347 37 I CB -0.282 37.684 38.000 -0.056 0.000 1.044 37 I HN 0.301 nan 8.210 nan 0.000 0.408 38 C N 0.462 119.704 119.300 -0.096 0.000 2.440 38 C HA -0.129 4.334 4.460 0.004 0.000 0.278 38 C C 3.125 178.013 174.990 -0.170 0.000 1.295 38 C CA 1.565 60.459 59.018 -0.206 0.000 1.738 38 C CB -1.295 26.315 27.740 -0.217 0.000 1.987 38 C HN 0.631 nan 8.230 nan 0.000 0.492 39 T N -1.022 113.506 114.554 -0.043 0.000 2.833 39 T HA -0.175 4.178 4.350 0.004 0.000 0.269 39 T C 1.635 176.308 174.700 -0.045 0.000 1.054 39 T CA 1.406 63.502 62.100 -0.006 0.000 1.135 39 T CB -0.281 68.593 68.868 0.011 0.000 0.869 39 T HN 0.495 nan 8.240 nan 0.000 0.466 40 E N 0.964 121.124 120.200 -0.067 0.000 2.046 40 E HA 0.051 4.404 4.350 0.004 0.000 0.190 40 E C 2.195 178.733 176.600 -0.103 0.000 0.982 40 E CA 0.915 57.271 56.400 -0.074 0.000 0.800 40 E CB -0.283 29.373 29.700 -0.073 0.000 0.756 40 E HN 0.581 nan 8.360 nan 0.000 0.449 41 M N 0.357 119.872 119.600 -0.142 0.000 2.213 41 M HA -0.154 4.328 4.480 0.004 0.000 0.263 41 M C 2.231 178.438 176.300 -0.156 0.000 1.062 41 M CA 1.235 56.433 55.300 -0.170 0.000 1.105 41 M CB -0.133 32.333 32.600 -0.224 0.000 1.385 41 M HN 0.045 nan 8.290 nan 0.000 0.417 42 E N 0.437 120.542 120.200 -0.158 0.000 2.072 42 E HA -0.201 4.152 4.350 0.004 0.000 0.191 42 E C 1.774 178.350 176.600 -0.041 0.000 0.985 42 E CA 0.969 57.316 56.400 -0.088 0.000 0.801 42 E CB 0.238 29.933 29.700 -0.007 0.000 0.750 42 E HN 0.245 nan 8.360 nan 0.000 0.452 43 K N 0.662 121.037 120.400 -0.042 0.000 2.147 43 K HA -0.126 4.197 4.320 0.004 0.000 0.205 43 K C 1.577 178.161 176.600 -0.027 0.000 1.049 43 K CA 1.121 57.392 56.287 -0.027 0.000 0.936 43 K CB -0.092 32.391 32.500 -0.028 0.000 0.722 43 K HN 0.317 nan 8.250 nan 0.000 0.446 44 E N -0.442 119.731 120.200 -0.044 0.000 2.476 44 E HA 0.082 4.435 4.350 0.004 0.000 0.191 44 E C 0.674 177.273 176.600 -0.002 0.000 1.064 44 E CA 0.258 56.638 56.400 -0.032 0.000 0.866 44 E CB 0.179 29.834 29.700 -0.076 0.000 0.952 44 E HN 0.408 nan 8.360 nan 0.000 0.492 45 G N 2.005 110.799 108.800 -0.010 0.000 2.168 45 G HA2 -0.390 3.572 3.960 0.004 0.000 0.263 45 G HA3 -0.390 3.572 3.960 0.004 0.000 0.263 45 G C 0.933 175.840 174.900 0.013 0.000 0.977 45 G CA 0.883 45.988 45.100 0.008 0.000 0.659 45 G HN 0.282 nan 8.290 nan 0.000 0.533 46 K N -0.304 120.087 120.400 -0.014 0.000 2.057 46 K HA 0.162 4.485 4.320 0.004 0.000 0.206 46 K C 1.505 178.046 176.600 -0.097 0.000 1.050 46 K CA 1.551 57.834 56.287 -0.006 0.000 0.935 46 K CB -0.024 32.456 32.500 -0.034 0.000 0.715 46 K HN 0.822 nan 8.250 nan 0.000 0.439 47 I N -2.995 117.466 120.570 -0.182 0.000 2.934 47 I HA 0.403 4.575 4.170 0.004 0.000 0.306 47 I C -0.922 175.145 176.117 -0.082 0.000 1.110 47 I CA -0.926 60.239 61.300 -0.225 0.000 1.019 47 I CB 2.568 40.292 38.000 -0.461 0.000 1.227 47 I HN -0.276 nan 8.210 nan 0.000 0.434 48 S N 2.124 117.830 115.700 0.011 0.000 2.599 48 S HA 0.502 4.974 4.470 0.004 0.000 0.287 48 S C -0.721 173.957 174.600 0.130 0.000 1.105 48 S CA -1.048 57.200 58.200 0.079 0.000 0.899 48 S CB 1.969 65.181 63.200 0.020 0.000 1.100 48 S HN 0.526 nan 8.310 nan 0.000 0.482 49 K N 1.463 121.888 120.400 0.043 0.000 2.219 49 K HA 0.474 4.796 4.320 0.004 0.000 0.258 49 K C -0.118 176.401 176.600 -0.134 0.000 1.008 49 K CA -0.157 56.028 56.287 -0.171 0.000 0.928 49 K CB 0.295 32.651 32.500 -0.241 0.000 0.983 49 K HN 0.637 nan 8.250 nan 0.000 0.484 50 I N -2.889 117.572 120.570 -0.182 0.000 3.042 50 I HA 0.547 4.720 4.170 0.004 0.000 0.310 50 I C 0.115 176.156 176.117 -0.126 0.000 1.117 50 I CA -1.176 60.047 61.300 -0.128 0.000 1.003 50 I CB 1.976 39.908 38.000 -0.113 0.000 1.228 50 I HN 0.543 nan 8.210 nan 0.000 0.443 51 G N 1.615 110.357 108.800 -0.096 0.000 2.547 51 G HA2 0.494 4.457 3.960 0.004 0.000 0.291 51 G HA3 0.494 4.457 3.960 0.004 0.000 0.291 51 G C -1.622 173.225 174.900 -0.089 0.000 1.211 51 G CA -1.313 43.734 45.100 -0.089 0.000 0.950 51 G HN 0.635 nan 8.290 nan 0.000 0.504 52 P HA -0.085 nan 4.420 nan 0.000 0.226 52 P C 1.170 178.420 177.300 -0.084 0.000 1.153 52 P CA 0.864 63.914 63.100 -0.082 0.000 0.777 52 P CB 0.265 31.922 31.700 -0.072 0.000 0.794 53 E N -0.201 119.953 120.200 -0.077 0.000 2.516 53 E HA -0.090 4.262 4.350 0.004 0.000 0.199 53 E C 0.214 176.757 176.600 -0.096 0.000 1.069 53 E CA 0.237 56.590 56.400 -0.078 0.000 0.876 53 E CB -0.746 28.917 29.700 -0.061 0.000 0.843 53 E HN 0.137 nan 8.360 nan 0.000 0.530 54 N N 2.007 120.648 118.700 -0.098 0.000 2.457 54 N HA 0.125 4.867 4.740 0.004 0.000 0.250 54 N C -1.886 173.527 175.510 -0.161 0.000 0.982 54 N CA -1.931 51.059 53.050 -0.100 0.000 0.941 54 N CB 1.750 40.209 38.487 -0.045 0.000 1.120 54 N HN -0.094 nan 8.380 nan 0.000 0.505 55 P HA 0.112 nan 4.420 nan 0.000 0.264 55 P C -0.310 176.797 177.300 -0.320 0.000 1.259 55 P CA 0.091 62.989 63.100 -0.338 0.000 0.841 55 P CB 0.329 31.789 31.700 -0.400 0.000 1.232 56 Y N 1.053 121.357 120.300 0.006 0.000 2.296 56 Y HA 0.407 4.960 4.550 0.004 0.000 0.343 56 Y C 1.273 177.189 175.900 0.026 0.000 1.292 56 Y CA 0.053 58.173 58.100 0.034 0.000 1.490 56 Y CB 0.253 38.757 38.460 0.073 0.000 1.359 56 Y HN -0.060 nan 8.280 nan 0.000 0.599 57 N N -1.033 117.804 118.700 0.228 0.000 3.134 57 N HA 0.139 4.882 4.740 0.004 0.000 0.235 57 N C -2.083 173.492 175.510 0.108 0.000 1.092 57 N CA -0.273 52.859 53.050 0.136 0.000 1.038 57 N CB 1.442 39.967 38.487 0.064 0.000 1.684 57 N HN 0.635 nan 8.380 nan 0.000 0.551 58 T N 3.123 117.728 114.554 0.085 0.000 2.841 58 T HA 0.548 4.901 4.350 0.004 0.000 0.283 58 T C -2.677 171.942 174.700 -0.135 0.000 1.000 58 T CA -0.966 61.122 62.100 -0.020 0.000 0.977 58 T CB 2.117 70.939 68.868 -0.077 0.000 0.979 58 T HN 0.350 nan 8.240 nan 0.000 0.446 59 P HA 0.377 nan 4.420 nan 0.000 0.275 59 P C -0.804 176.255 177.300 -0.402 0.000 1.228 59 P CA -0.418 62.392 63.100 -0.484 0.000 0.786 59 P CB 0.943 32.036 31.700 -1.012 0.000 0.927 60 V N 1.020 120.719 119.914 -0.359 0.000 2.914 60 V HA 0.900 5.022 4.120 0.004 0.000 0.314 60 V C -0.759 175.314 176.094 -0.036 0.000 1.084 60 V CA -0.898 61.223 62.300 -0.298 0.000 0.963 60 V CB 1.581 33.186 31.823 -0.363 0.000 1.025 60 V HN 0.641 nan 8.190 nan 0.000 0.432 61 F N 0.805 120.687 119.950 -0.114 0.000 2.923 61 F HA 1.024 5.554 4.527 0.005 0.000 0.323 61 F C -0.470 175.310 175.800 -0.033 0.000 1.189 61 F CA -0.870 57.109 58.000 -0.034 0.000 0.930 61 F CB 1.093 40.151 39.000 0.097 0.000 1.414 61 F HN 0.901 nan 8.300 nan 0.000 0.496 62 A N 1.576 124.553 122.820 0.262 0.000 2.343 62 A HA 0.812 5.134 4.320 0.004 0.000 0.308 62 A C -0.786 177.032 177.584 0.390 0.000 1.092 62 A CA -0.696 51.460 52.037 0.199 0.000 0.751 62 A CB 0.663 19.677 19.000 0.024 0.000 1.203 62 A HN 1.030 nan 8.150 nan 0.000 0.452 63 I N -1.199 119.574 120.570 0.338 0.000 3.237 63 I HA 0.696 4.869 4.170 0.004 0.000 0.308 63 I C -0.293 175.940 176.117 0.192 0.000 1.093 63 I CA -1.238 60.229 61.300 0.278 0.000 1.001 63 I CB 1.410 39.550 38.000 0.233 0.000 1.245 63 I HN 0.277 nan 8.210 nan 0.000 0.485 68 S N -1.358 114.261 115.700 -0.136 0.000 3.334 68 S HA 0.220 4.692 4.470 0.004 0.000 0.224 68 S C 1.630 176.122 174.600 -0.180 0.000 0.959 68 S CA 1.115 59.232 58.200 -0.138 0.000 0.815 68 S CB 0.443 63.593 63.200 -0.085 0.000 0.861 68 S HN 0.134 nan 8.310 nan 0.000 0.596 69 T N 2.117 116.588 114.554 -0.138 0.000 2.739 69 T HA 0.329 4.682 4.350 0.004 0.000 0.249 69 T C 0.634 175.245 174.700 -0.149 0.000 1.050 69 T CA 0.878 62.906 62.100 -0.120 0.000 1.165 69 T CB -0.265 68.570 68.868 -0.055 0.000 0.872 69 T HN 0.173 nan 8.240 nan 0.000 0.411 70 K N -0.104 120.240 120.400 -0.093 0.000 2.127 70 K HA 0.389 4.711 4.320 0.004 0.000 0.240 70 K C -1.168 175.388 176.600 -0.073 0.000 1.024 70 K CA -0.411 55.873 56.287 -0.005 0.000 0.918 70 K CB 0.366 32.896 32.500 0.049 0.000 1.108 70 K HN 0.219 nan 8.250 nan 0.000 0.485 71 W N 0.459 121.747 121.300 -0.019 0.000 2.639 71 W HA 0.529 5.192 4.660 0.004 0.000 0.347 71 W C 0.048 176.550 176.519 -0.028 0.000 1.067 71 W CA -0.579 56.754 57.345 -0.020 0.000 1.218 71 W CB 0.940 30.390 29.460 -0.017 0.000 1.393 71 W HN 0.281 nan 8.180 nan 0.000 0.557 72 R N 2.498 123.136 120.500 0.229 0.000 2.637 72 R HA 0.380 4.722 4.340 0.004 0.000 0.291 72 R C -0.484 175.860 176.300 0.072 0.000 0.963 72 R CA -0.874 55.288 56.100 0.103 0.000 0.901 72 R CB 1.406 31.739 30.300 0.054 0.000 1.160 72 R HN 0.504 nan 8.270 nan 0.000 0.457 73 K N 4.447 124.842 120.400 -0.008 0.000 2.201 73 K HA 0.237 4.559 4.320 0.004 0.000 0.278 73 K C -1.500 174.994 176.600 -0.176 0.000 1.027 73 K CA -0.542 55.684 56.287 -0.102 0.000 0.909 73 K CB 1.003 33.428 32.500 -0.125 0.000 1.062 73 K HN 0.364 nan 8.250 nan 0.000 0.465 74 L N 5.193 126.195 121.223 -0.369 0.000 2.376 74 L HA 0.363 4.706 4.340 0.004 0.000 0.275 74 L C -1.545 174.874 176.870 -0.752 0.000 0.987 74 L CA -0.614 53.910 54.840 -0.527 0.000 0.828 74 L CB 1.851 43.498 42.059 -0.687 0.000 1.249 74 L HN 0.372 nan 8.230 nan 0.000 0.409 75 V N 3.664 123.288 119.914 -0.484 0.000 2.435 75 V HA 0.371 4.494 4.120 0.004 0.000 0.290 75 V C -0.550 175.302 176.094 -0.403 0.000 1.030 75 V CA -0.642 61.311 62.300 -0.578 0.000 0.881 75 V CB 1.621 32.995 31.823 -0.749 0.000 0.983 75 V HN 0.736 nan 8.190 nan 0.000 0.445 76 D N 3.530 123.758 120.400 -0.286 0.000 2.468 76 D HA 0.248 4.891 4.640 0.004 0.000 0.218 76 D C 0.127 176.379 176.300 -0.079 0.000 1.155 76 D CA -0.223 53.792 54.000 0.024 0.000 0.924 76 D CB 0.157 41.164 40.800 0.346 0.000 1.029 76 D HN 0.431 nan 8.370 nan 0.000 0.515 77 F N 1.914 121.937 119.950 0.122 0.000 2.663 77 F HA 0.255 4.784 4.527 0.005 0.000 0.299 77 F C 2.168 178.052 175.800 0.139 0.000 1.143 77 F CA -0.506 57.568 58.000 0.123 0.000 1.387 77 F CB 0.252 39.343 39.000 0.152 0.000 1.019 77 F HN 0.184 nan 8.300 nan 0.000 0.523 78 R N 0.407 121.057 120.500 0.251 0.000 2.096 78 R HA -0.184 4.159 4.340 0.004 0.000 0.240 78 R C 1.980 178.369 176.300 0.147 0.000 1.139 78 R CA 1.572 57.771 56.100 0.165 0.000 0.952 78 R CB -0.139 30.198 30.300 0.061 0.000 0.854 78 R HN 0.235 nan 8.270 nan 0.000 0.436 79 E N 0.479 120.767 120.200 0.146 0.000 2.072 79 E HA -0.164 4.189 4.350 0.004 0.000 0.191 79 E C 1.953 178.636 176.600 0.138 0.000 0.985 79 E CA 0.735 57.206 56.400 0.120 0.000 0.801 79 E CB -0.251 29.514 29.700 0.109 0.000 0.750 79 E HN 0.153 nan 8.360 nan 0.000 0.452 80 L N 2.000 123.351 121.223 0.212 0.000 2.056 80 L HA -0.125 4.218 4.340 0.004 0.000 0.207 80 L C 1.590 178.615 176.870 0.258 0.000 1.078 80 L CA 1.576 56.544 54.840 0.214 0.000 0.749 80 L CB -0.660 41.569 42.059 0.284 0.000 0.901 80 L HN -0.009 nan 8.230 nan 0.000 0.433 81 N N 0.236 119.110 118.700 0.290 0.000 2.069 81 N HA -0.226 4.516 4.740 0.004 0.000 0.191 81 N C 1.769 177.349 175.510 0.116 0.000 1.031 81 N CA 1.732 54.912 53.050 0.215 0.000 0.852 81 N CB -0.271 38.321 38.487 0.174 0.000 1.018 81 N HN 0.455 nan 8.380 nan 0.000 0.423 82 K N 0.802 121.259 120.400 0.095 0.000 2.063 82 K HA -0.033 4.289 4.320 0.004 0.000 0.208 82 K C 1.987 178.602 176.600 0.025 0.000 1.048 82 K CA 1.080 57.396 56.287 0.049 0.000 0.928 82 K CB -0.075 32.450 32.500 0.041 0.000 0.713 82 K HN 0.217 nan 8.250 nan 0.000 0.442 83 R N 0.386 120.907 120.500 0.036 0.000 2.276 83 R HA 0.039 4.382 4.340 0.004 0.000 0.203 83 R C 0.384 176.687 176.300 0.006 0.000 1.017 83 R CA 0.419 56.517 56.100 -0.003 0.000 1.010 83 R CB -0.031 30.248 30.300 -0.035 0.000 0.900 83 R HN 0.020 nan 8.270 nan 0.000 0.469 84 T N 2.647 117.245 114.554 0.075 0.000 2.884 84 T HA 0.024 4.377 4.350 0.004 0.000 0.298 84 T C 0.332 174.963 174.700 -0.115 0.000 0.998 84 T CA -0.359 61.807 62.100 0.110 0.000 1.124 84 T CB 1.169 70.222 68.868 0.308 0.000 0.931 84 T HN 0.260 nan 8.240 nan 0.000 0.531 85 Q N 2.657 122.315 119.800 -0.237 0.000 2.726 85 Q HA 0.045 4.388 4.340 0.004 0.000 0.242 85 Q C -0.960 174.555 176.000 -0.808 0.000 1.130 85 Q CA -0.020 55.497 55.803 -0.477 0.000 1.031 85 Q CB 0.245 28.655 28.738 -0.546 0.000 1.326 85 Q HN 0.512 nan 8.270 nan 0.000 0.572 86 D N -0.173 119.717 120.400 -0.851 0.000 2.277 86 D HA 0.339 4.981 4.640 0.004 0.000 0.250 86 D C -1.084 174.416 176.300 -1.333 0.000 1.032 86 D CA -0.364 52.992 54.000 -1.072 0.000 0.947 86 D CB 0.596 40.895 40.800 -0.835 0.000 1.159 86 D HN 0.478 nan 8.370 nan 0.000 0.460 87 F N 0.199 119.510 119.950 -1.065 0.000 2.761 87 F HA 0.353 4.883 4.527 0.004 0.000 0.367 87 F C -0.519 175.164 175.800 -0.194 0.000 1.386 87 F CA -0.964 56.699 58.000 -0.562 0.000 1.177 87 F CB -0.019 38.712 39.000 -0.448 0.000 1.092 87 F HN 0.250 nan 8.300 nan 0.000 0.517 94 I N -0.545 120.130 120.570 0.174 0.000 2.886 94 I HA 0.621 4.794 4.170 0.004 0.000 0.299 94 I C -1.124 175.065 176.117 0.120 0.000 1.044 94 I CA -1.461 59.923 61.300 0.139 0.000 1.310 94 I CB 0.578 38.679 38.000 0.168 0.000 1.441 94 I HN 0.461 nan 8.210 nan 0.000 0.578 95 P HA 0.181 nan 4.420 nan 0.000 0.337 95 P C -1.289 176.071 177.300 0.100 0.000 1.340 95 P CA 0.138 63.263 63.100 0.041 0.000 0.764 95 P CB 0.264 31.967 31.700 0.005 0.000 1.718 96 H N -0.042 118.955 119.070 -0.123 0.000 2.906 96 H HA 0.354 4.913 4.556 0.004 0.000 0.324 96 H C -2.268 172.908 175.328 -0.253 0.000 0.973 96 H CA -1.957 53.903 56.048 -0.313 0.000 1.321 96 H CB 0.463 30.017 29.762 -0.347 0.000 1.535 96 H HN 0.144 nan 8.280 nan 0.000 0.518 97 P HA 0.090 nan 4.420 nan 0.000 0.264 97 P C 0.468 177.439 177.300 -0.547 0.000 1.236 97 P CA -0.049 62.788 63.100 -0.439 0.000 0.811 97 P CB 0.865 32.397 31.700 -0.280 0.000 0.840 98 A N 3.928 126.551 122.820 -0.328 0.000 2.234 98 A HA -0.057 4.265 4.320 0.004 0.000 0.216 98 A C 2.133 179.600 177.584 -0.194 0.000 1.167 98 A CA 1.683 53.580 52.037 -0.232 0.000 0.698 98 A CB -0.946 17.986 19.000 -0.113 0.000 0.779 98 A HN 0.584 nan 8.150 nan 0.000 0.475 99 G N -0.381 108.305 108.800 -0.189 0.000 2.411 99 G HA2 0.025 3.988 3.960 0.004 0.000 0.213 99 G HA3 0.025 3.988 3.960 0.004 0.000 0.213 99 G C 1.360 176.181 174.900 -0.132 0.000 1.166 99 G CA 0.758 45.781 45.100 -0.128 0.000 0.802 99 G HN 0.476 nan 8.290 nan 0.000 0.533 100 L N 1.940 123.061 121.223 -0.169 0.000 2.034 100 L HA -0.208 4.134 4.340 0.004 0.000 0.217 100 L C 2.838 179.642 176.870 -0.110 0.000 1.077 100 L CA 2.941 57.712 54.840 -0.115 0.000 0.769 100 L CB -0.486 41.489 42.059 -0.140 0.000 0.890 100 L HN 0.449 nan 8.230 nan 0.000 0.435 101 K N -0.786 119.522 120.400 -0.153 0.000 2.211 101 K HA -0.176 4.146 4.320 0.004 0.000 0.203 101 K C 1.762 178.270 176.600 -0.153 0.000 1.050 101 K CA 1.581 57.785 56.287 -0.139 0.000 0.945 101 K CB -0.345 32.068 32.500 -0.146 0.000 0.732 101 K HN 0.383 nan 8.250 nan 0.000 0.451 102 K N 0.652 120.977 120.400 -0.126 0.000 2.444 102 K HA 0.086 4.409 4.320 0.004 0.000 0.193 102 K C 0.706 177.248 176.600 -0.098 0.000 1.024 102 K CA -0.130 56.095 56.287 -0.105 0.000 1.077 102 K CB 0.292 32.745 32.500 -0.078 0.000 0.833 102 K HN 0.041 nan 8.250 nan 0.000 0.517 103 K N 1.221 121.562 120.400 -0.099 0.000 2.558 103 K HA -0.076 4.246 4.320 0.004 0.000 0.276 103 K C 1.250 177.795 176.600 -0.093 0.000 1.098 103 K CA 0.789 57.031 56.287 -0.076 0.000 0.881 103 K CB 0.178 32.646 32.500 -0.053 0.000 1.074 103 K HN -0.070 nan 8.250 nan 0.000 0.487 104 K N -0.854 119.499 120.400 -0.078 0.000 2.504 104 K HA 0.107 4.429 4.320 0.004 0.000 0.203 104 K C -0.451 176.123 176.600 -0.044 0.000 1.350 104 K CA 0.166 56.415 56.287 -0.062 0.000 0.953 104 K CB 0.873 33.347 32.500 -0.043 0.000 1.243 104 K HN 0.277 nan 8.250 nan 0.000 0.534 105 S N 0.896 116.518 115.700 -0.130 0.000 2.668 105 S HA 0.407 4.879 4.470 0.004 0.000 0.277 105 S C -1.293 173.194 174.600 -0.188 0.000 1.170 105 S CA -0.675 57.362 58.200 -0.271 0.000 0.994 105 S CB 2.183 65.109 63.200 -0.458 0.000 1.051 105 S HN 0.031 nan 8.310 nan 0.000 0.484 106 V N 2.811 122.648 119.914 -0.129 0.000 2.628 106 V HA 0.703 4.826 4.120 0.004 0.000 0.306 106 V C -0.032 176.133 176.094 0.118 0.000 1.045 106 V CA -0.520 61.822 62.300 0.072 0.000 0.905 106 V CB 2.209 34.105 31.823 0.122 0.000 0.997 106 V HN 0.841 nan 8.190 nan 0.000 0.436 107 T N 2.948 117.609 114.554 0.178 0.000 2.863 107 T HA 0.618 4.971 4.350 0.004 0.000 0.285 107 T C -0.580 174.128 174.700 0.012 0.000 1.009 107 T CA -0.435 61.731 62.100 0.110 0.000 0.989 107 T CB 1.884 70.818 68.868 0.110 0.000 1.004 107 T HN 0.376 nan 8.240 nan 0.000 0.455 108 V N 4.131 124.009 119.914 -0.060 0.000 2.435 108 V HA 0.556 4.679 4.120 0.004 0.000 0.290 108 V C -0.398 175.585 176.094 -0.186 0.000 1.030 108 V CA -0.762 61.385 62.300 -0.255 0.000 0.881 108 V CB 1.147 32.812 31.823 -0.264 0.000 0.983 108 V HN 0.671 nan 8.190 nan 0.000 0.445 109 L N 3.200 124.289 121.223 -0.223 0.000 2.386 109 L HA 0.564 4.906 4.340 0.004 0.000 0.271 109 L C -0.696 176.086 176.870 -0.148 0.000 0.993 109 L CA -0.653 54.094 54.840 -0.155 0.000 0.819 109 L CB 2.232 44.204 42.059 -0.145 0.000 1.294 109 L HN 0.518 nan 8.230 nan 0.000 0.414 110 D N 2.183 122.517 120.400 -0.110 0.000 2.339 110 D HA 0.243 4.886 4.640 0.004 0.000 0.241 110 D C 0.325 176.561 176.300 -0.106 0.000 1.183 110 D CA -0.170 53.776 54.000 -0.091 0.000 0.859 110 D CB 1.710 42.470 40.800 -0.068 0.000 1.067 110 D HN 0.308 nan 8.370 nan 0.000 0.484 111 V N 1.981 121.811 119.914 -0.140 0.000 3.085 111 V HA 0.446 4.568 4.120 0.004 0.000 0.345 111 V C 1.568 177.465 176.094 -0.328 0.000 1.397 111 V CA 0.173 62.347 62.300 -0.211 0.000 1.165 111 V CB 0.443 32.122 31.823 -0.240 0.000 1.153 111 V HN 0.445 nan 8.190 nan 0.000 0.495 112 G N 0.587 109.266 108.800 -0.202 0.000 2.470 112 G HA2 -0.175 3.788 3.960 0.004 0.000 0.220 112 G HA3 -0.175 3.788 3.960 0.004 0.000 0.220 112 G C 1.026 175.843 174.900 -0.139 0.000 1.121 112 G CA 1.096 46.094 45.100 -0.170 0.000 0.766 112 G HN 0.565 nan 8.290 nan 0.000 0.553 113 D N 1.197 121.549 120.400 -0.080 0.000 2.218 113 D HA -0.079 4.564 4.640 0.004 0.000 0.204 113 D C 2.774 179.083 176.300 0.016 0.000 0.976 113 D CA 0.971 55.020 54.000 0.082 0.000 0.853 113 D CB -0.121 40.740 40.800 0.103 0.000 0.939 113 D HN 0.353 nan 8.370 nan 0.000 0.481 114 A N 0.967 123.601 122.820 -0.310 0.000 1.948 114 A HA -0.237 4.086 4.320 0.004 0.000 0.220 114 A C 1.865 179.062 177.584 -0.645 0.000 1.177 114 A CA 1.245 52.962 52.037 -0.534 0.000 0.636 114 A CB -0.992 17.500 19.000 -0.848 0.000 0.815 114 A HN 0.201 nan 8.150 nan 0.000 0.449 115 Y N -0.199 119.826 120.300 -0.458 0.000 2.224 115 Y HA -0.170 4.383 4.550 0.004 0.000 0.289 115 Y C 2.091 177.919 175.900 -0.120 0.000 1.146 115 Y CA 0.619 58.511 58.100 -0.347 0.000 1.182 115 Y CB -1.392 36.956 38.460 -0.187 0.000 0.983 115 Y HN 0.571 nan 8.280 nan 0.000 0.524 116 F N 0.862 120.873 119.950 0.101 0.000 2.411 116 F HA -0.145 4.384 4.527 0.004 0.000 0.299 116 F C 1.896 177.756 175.800 0.100 0.000 1.077 116 F CA 0.931 58.997 58.000 0.110 0.000 1.439 116 F CB -1.042 38.006 39.000 0.081 0.000 1.085 116 F HN 0.025 nan 8.300 nan 0.000 0.564 117 S N -0.801 114.577 115.700 -0.538 0.000 2.575 117 S HA 0.292 4.765 4.470 0.004 0.000 0.215 117 S C 0.196 174.767 174.600 -0.049 0.000 0.966 117 S CA -0.009 57.951 58.200 -0.401 0.000 0.911 117 S CB -0.644 62.280 63.200 -0.459 0.000 0.780 117 S HN 0.066 nan 8.310 nan 0.000 0.514 118 V N 4.087 124.027 119.914 0.044 0.000 2.409 118 V HA 0.489 4.611 4.120 0.004 0.000 0.291 118 V C -2.492 173.668 176.094 0.111 0.000 1.020 118 V CA -2.383 59.982 62.300 0.107 0.000 0.848 118 V CB 1.645 33.575 31.823 0.178 0.000 0.990 118 V HN 0.178 nan 8.190 nan 0.000 0.430 119 P HA 0.146 nan 4.420 nan 0.000 0.271 119 P C -0.709 176.645 177.300 0.091 0.000 1.216 119 P CA -0.238 62.919 63.100 0.095 0.000 0.771 119 P CB 1.486 33.232 31.700 0.077 0.000 0.864 120 L N 3.140 124.420 121.223 0.094 0.000 2.292 120 L HA 0.321 4.664 4.340 0.004 0.000 0.284 120 L C 0.173 177.092 176.870 0.082 0.000 1.065 120 L CA -0.419 54.471 54.840 0.082 0.000 0.806 120 L CB 0.229 42.327 42.059 0.066 0.000 1.175 120 L HN 0.274 nan 8.230 nan 0.000 0.431 121 D N 2.812 123.263 120.400 0.086 0.000 2.662 121 D HA -0.123 4.519 4.640 0.004 0.000 0.237 121 D C 1.314 177.673 176.300 0.097 0.000 1.154 121 D CA 1.177 55.231 54.000 0.091 0.000 0.861 121 D CB 0.812 41.673 40.800 0.101 0.000 1.146 121 D HN 0.751 nan 8.370 nan 0.000 0.518 122 E N 2.537 122.775 120.200 0.064 0.000 2.147 122 E HA -0.323 4.029 4.350 0.004 0.000 0.199 122 E C 0.725 177.336 176.600 0.018 0.000 1.005 122 E CA 1.333 57.755 56.400 0.037 0.000 0.810 122 E CB -0.073 29.642 29.700 0.025 0.000 0.736 122 E HN 0.534 nan 8.360 nan 0.000 0.460 123 D N -0.148 120.279 120.400 0.044 0.000 2.219 123 D HA -0.102 4.540 4.640 0.004 0.000 0.205 123 D C 1.442 177.734 176.300 -0.014 0.000 0.970 123 D CA 0.762 54.774 54.000 0.020 0.000 0.851 123 D CB -0.218 40.623 40.800 0.068 0.000 0.943 123 D HN 0.240 nan 8.370 nan 0.000 0.488 124 F N 1.439 121.336 119.950 -0.089 0.000 2.569 124 F HA 0.109 4.639 4.527 0.004 0.000 0.295 124 F C 2.153 177.823 175.800 -0.216 0.000 1.115 124 F CA 0.217 58.159 58.000 -0.097 0.000 1.450 124 F CB 0.158 39.154 39.000 -0.006 0.000 1.107 124 F HN -0.266 nan 8.300 nan 0.000 0.563 125 R N 1.047 121.486 120.500 -0.102 0.000 2.134 125 R HA -0.287 4.055 4.340 0.004 0.000 0.248 125 R C 2.285 178.445 176.300 -0.232 0.000 1.143 125 R CA 2.492 58.519 56.100 -0.121 0.000 0.957 125 R CB -0.670 29.608 30.300 -0.036 0.000 0.867 125 R HN 0.385 nan 8.270 nan 0.000 0.441 126 K N -0.327 119.865 120.400 -0.347 0.000 2.113 126 K HA -0.212 4.111 4.320 0.004 0.000 0.208 126 K C 1.544 177.967 176.600 -0.295 0.000 1.047 126 K CA 1.881 57.991 56.287 -0.295 0.000 0.928 126 K CB -0.534 31.783 32.500 -0.304 0.000 0.716 126 K HN 0.208 nan 8.250 nan 0.000 0.446 127 Y N 2.597 122.604 120.300 -0.488 0.000 2.569 127 Y HA -0.096 4.456 4.550 0.004 0.000 0.293 127 Y C 2.201 177.913 175.900 -0.312 0.000 1.144 127 Y CA 1.261 58.980 58.100 -0.635 0.000 1.321 127 Y CB -0.786 37.011 38.460 -1.105 0.000 0.982 127 Y HN 0.383 nan 8.280 nan 0.000 0.558 128 T N -2.592 111.929 114.554 -0.054 0.000 3.206 128 T HA 0.549 4.902 4.350 0.004 0.000 0.253 128 T C 0.784 175.716 174.700 0.387 0.000 1.042 128 T CA -0.020 62.200 62.100 0.199 0.000 0.931 128 T CB -0.630 68.311 68.868 0.121 0.000 1.029 128 T HN 0.205 nan 8.240 nan 0.000 0.564 129 A N 1.811 124.769 122.820 0.230 0.000 2.531 129 A HA 0.532 4.854 4.320 0.004 0.000 0.236 129 A C -0.024 177.723 177.584 0.272 0.000 1.062 129 A CA -0.343 51.800 52.037 0.177 0.000 0.760 129 A CB -0.471 18.590 19.000 0.101 0.000 0.995 129 A HN 0.826 nan 8.150 nan 0.000 0.501 130 F N -0.892 119.120 119.950 0.103 0.000 2.664 130 F HA 0.831 5.361 4.527 0.004 0.000 0.317 130 F C -0.437 175.376 175.800 0.023 0.000 1.108 130 F CA -0.828 57.194 58.000 0.037 0.000 0.957 130 F CB 1.431 40.443 39.000 0.020 0.000 1.365 130 F HN 0.348 nan 8.300 nan 0.000 0.475 131 T N 2.634 117.334 114.554 0.244 0.000 2.879 131 T HA 0.521 4.874 4.350 0.004 0.000 0.290 131 T C -0.609 174.164 174.700 0.121 0.000 0.993 131 T CA -0.368 61.785 62.100 0.087 0.000 0.975 131 T CB 1.301 70.166 68.868 -0.004 0.000 0.981 131 T HN 0.595 nan 8.240 nan 0.000 0.439 132 I N 6.225 126.860 120.570 0.108 0.000 2.301 132 I HA 0.257 4.429 4.170 0.004 0.000 0.292 132 I C -1.699 174.423 176.117 0.008 0.000 1.046 132 I CA -2.150 59.199 61.300 0.081 0.000 1.282 132 I CB 1.050 39.117 38.000 0.111 0.000 1.409 132 I HN 0.322 nan 8.210 nan 0.000 0.484 133 P HA 0.131 nan 4.420 nan 0.000 0.275 133 P C -0.497 176.788 177.300 -0.024 0.000 1.266 133 P CA -0.259 62.828 63.100 -0.022 0.000 0.793 133 P CB 1.150 32.838 31.700 -0.021 0.000 1.074 134 S N -0.543 115.141 115.700 -0.026 0.000 2.759 134 S HA 0.647 5.120 4.470 0.004 0.000 0.310 134 S C -0.021 174.565 174.600 -0.023 0.000 1.123 134 S CA -0.908 57.275 58.200 -0.027 0.000 0.959 134 S CB 0.563 63.745 63.200 -0.030 0.000 1.172 134 S HN 0.317 nan 8.310 nan 0.000 0.539 135 I N 1.644 122.200 120.570 -0.023 0.000 2.392 135 I HA 0.397 4.569 4.170 0.004 0.000 0.295 135 I C 0.589 176.696 176.117 -0.017 0.000 0.985 135 I CA -0.337 60.951 61.300 -0.019 0.000 1.221 135 I CB 0.977 38.966 38.000 -0.019 0.000 1.366 135 I HN 0.927 nan 8.210 nan 0.000 0.467 136 N N 3.774 122.466 118.700 -0.014 0.000 2.713 136 N HA -0.298 4.445 4.740 0.004 0.000 0.251 136 N C 0.291 175.792 175.510 -0.014 0.000 1.117 136 N CA 1.364 54.407 53.050 -0.012 0.000 0.770 136 N CB -1.078 37.402 38.487 -0.011 0.000 1.137 136 N HN 0.886 nan 8.380 nan 0.000 0.566 137 N N -1.274 117.417 118.700 -0.016 0.000 2.828 137 N HA -0.267 4.475 4.740 0.004 0.000 0.248 137 N C 0.720 176.218 175.510 -0.020 0.000 1.044 137 N CA 1.369 54.408 53.050 -0.018 0.000 0.851 137 N CB -1.095 37.383 38.487 -0.015 0.000 1.136 137 N HN 0.788 nan 8.380 nan 0.000 0.572 138 E N -0.591 119.597 120.200 -0.020 0.000 2.171 138 E HA -0.157 4.196 4.350 0.004 0.000 0.197 138 E C -0.172 176.413 176.600 -0.026 0.000 0.997 138 E CA 1.438 57.825 56.400 -0.021 0.000 0.810 138 E CB 0.162 29.850 29.700 -0.020 0.000 0.738 138 E HN 0.332 nan 8.360 nan 0.000 0.467 139 T N 1.278 115.814 114.554 -0.030 0.000 2.916 139 T HA 0.336 4.689 4.350 0.004 0.000 0.305 139 T C -2.756 171.919 174.700 -0.042 0.000 1.119 139 T CA -1.319 60.759 62.100 -0.036 0.000 1.008 139 T CB 1.970 70.815 68.868 -0.038 0.000 1.129 139 T HN 0.063 nan 8.240 nan 0.000 0.480 140 P HA 0.272 nan 4.420 nan 0.000 0.272 140 P C 0.345 177.604 177.300 -0.067 0.000 1.223 140 P CA -0.215 62.851 63.100 -0.057 0.000 0.784 140 P CB 0.309 31.971 31.700 -0.063 0.000 0.923 141 G N 1.232 109.991 108.800 -0.069 0.000 2.664 141 G HA2 0.323 4.286 3.960 0.004 0.000 0.242 141 G HA3 0.323 4.286 3.960 0.004 0.000 0.242 141 G C -0.081 174.746 174.900 -0.120 0.000 1.225 141 G CA -0.732 44.322 45.100 -0.076 0.000 0.849 141 G HN 0.468 nan 8.290 nan 0.000 0.581 142 I N 1.548 122.036 120.570 -0.137 0.000 2.291 142 I HA 0.254 4.427 4.170 0.004 0.000 0.290 142 I C 0.415 176.303 176.117 -0.381 0.000 1.050 142 I CA -0.540 60.604 61.300 -0.260 0.000 1.245 142 I CB 0.769 38.637 38.000 -0.221 0.000 1.405 142 I HN 0.202 nan 8.210 nan 0.000 0.478 143 R N 5.726 125.961 120.500 -0.441 0.000 2.410 143 R HA 0.577 4.920 4.340 0.004 0.000 0.288 143 R C -1.260 174.633 176.300 -0.678 0.000 1.051 143 R CA -0.516 55.315 56.100 -0.448 0.000 1.021 143 R CB 1.334 31.468 30.300 -0.276 0.000 1.032 143 R HN 0.418 nan 8.270 nan 0.000 0.481 144 Y N -0.415 119.533 120.300 -0.588 0.000 2.655 144 Y HA 0.245 4.798 4.550 0.004 0.000 0.336 144 Y C -0.118 175.457 175.900 -0.543 0.000 1.154 144 Y CA -0.925 56.792 58.100 -0.637 0.000 1.055 144 Y CB 2.045 39.928 38.460 -0.962 0.000 1.295 144 Y HN 0.513 nan 8.280 nan 0.000 0.465 145 Q N -0.347 119.398 119.800 -0.091 0.000 2.462 145 Q HA 0.551 4.893 4.340 0.004 0.000 0.285 145 Q C -2.217 173.847 176.000 0.106 0.000 1.035 145 Q CA -1.107 54.732 55.803 0.060 0.000 0.799 145 Q CB 2.218 30.971 28.738 0.025 0.000 1.452 145 Q HN 0.592 nan 8.270 nan 0.000 0.404 146 Y N 1.010 121.367 120.300 0.094 0.000 2.299 146 Y HA 0.268 4.820 4.550 0.004 0.000 0.326 146 Y C 0.557 176.478 175.900 0.035 0.000 1.164 146 Y CA 0.036 58.187 58.100 0.085 0.000 1.234 146 Y CB 1.479 39.989 38.460 0.085 0.000 1.219 146 Y HN 0.797 nan 8.280 nan 0.000 0.497 147 N N 0.105 118.906 118.700 0.169 0.000 2.294 147 N HA 0.135 4.877 4.740 0.004 0.000 0.186 147 N C -0.857 174.742 175.510 0.149 0.000 1.107 147 N CA 0.092 53.213 53.050 0.117 0.000 0.884 147 N CB 0.866 39.397 38.487 0.073 0.000 1.030 147 N HN 0.345 nan 8.380 nan 0.000 0.482 148 V N -1.941 118.110 119.914 0.228 0.000 3.141 148 V HA 0.478 4.601 4.120 0.004 0.000 0.312 148 V C -0.179 176.045 176.094 0.216 0.000 1.157 148 V CA -1.356 61.074 62.300 0.217 0.000 1.041 148 V CB 1.429 33.399 31.823 0.245 0.000 1.071 148 V HN -0.090 nan 8.190 nan 0.000 0.441 149 L N 3.900 125.204 121.223 0.136 0.000 2.628 149 L HA 0.224 4.567 4.340 0.004 0.000 0.274 149 L C -1.921 174.958 176.870 0.014 0.000 1.209 149 L CA -0.616 54.246 54.840 0.036 0.000 0.930 149 L CB 0.204 42.241 42.059 -0.036 0.000 1.183 149 L HN 0.588 nan 8.230 nan 0.000 0.492 150 P HA 0.158 nan 4.420 nan 0.000 0.284 150 P C -1.260 175.965 177.300 -0.125 0.000 1.258 150 P CA -0.786 62.073 63.100 -0.401 0.000 0.824 150 P CB 0.995 31.958 31.700 -1.230 0.000 1.038 151 Q N 0.256 120.109 119.800 0.087 0.000 2.352 151 Q HA 0.381 4.723 4.340 0.004 0.000 0.260 151 Q C 1.131 177.267 176.000 0.226 0.000 0.976 151 Q CA 0.552 56.477 55.803 0.203 0.000 0.881 151 Q CB 0.226 29.095 28.738 0.218 0.000 1.235 151 Q HN 0.894 nan 8.270 nan 0.000 0.419 152 G N 1.733 110.667 108.800 0.223 0.000 2.217 152 G HA2 -0.263 3.699 3.960 0.004 0.000 0.246 152 G HA3 -0.263 3.699 3.960 0.004 0.000 0.246 152 G C -0.593 174.485 174.900 0.296 0.000 0.990 152 G CA -0.042 45.239 45.100 0.302 0.000 0.627 152 G HN 0.683 nan 8.290 nan 0.000 0.522 153 W N 3.457 124.664 121.300 -0.155 0.000 2.322 153 W HA 0.585 5.248 4.660 0.004 0.000 0.307 153 W C 1.558 177.936 176.519 -0.236 0.000 1.220 153 W CA -0.651 56.496 57.345 -0.330 0.000 1.210 153 W CB 0.786 29.836 29.460 -0.683 0.000 1.223 153 W HN 0.277 nan 8.180 nan 0.000 0.511 154 K N 3.380 123.494 120.400 -0.476 0.000 2.211 154 K HA -0.114 4.209 4.320 0.004 0.000 0.204 154 K C 1.663 177.674 176.600 -0.983 0.000 1.047 154 K CA 1.785 57.745 56.287 -0.545 0.000 0.935 154 K CB -0.556 31.765 32.500 -0.299 0.000 0.728 154 K HN 0.635 nan 8.250 nan 0.000 0.452 155 G N 0.535 108.073 108.800 -2.103 0.000 2.471 155 G HA2 -0.178 3.785 3.960 0.004 0.000 0.219 155 G HA3 -0.178 3.785 3.960 0.004 0.000 0.219 155 G C 1.230 175.153 174.900 -1.627 0.000 1.125 155 G CA 0.617 44.214 45.100 -2.505 0.000 0.775 155 G HN 0.361 nan 8.290 nan 0.000 0.548 156 S N 1.634 116.678 115.700 -1.093 0.000 2.335 156 S HA -0.049 4.424 4.470 0.004 0.000 0.216 156 S C 0.307 174.510 174.600 -0.661 0.000 1.032 156 S CA 1.378 59.086 58.200 -0.821 0.000 1.000 156 S CB -0.908 61.565 63.200 -1.212 0.000 0.928 156 S HN 0.366 nan 8.310 nan 0.000 0.434 157 P HA -0.133 nan 4.420 nan 0.000 0.216 157 P C 1.266 178.548 177.300 -0.031 0.000 1.150 157 P CA 1.709 64.841 63.100 0.054 0.000 0.843 157 P CB -0.117 31.605 31.700 0.037 0.000 0.787 158 A N 0.360 123.005 122.820 -0.292 0.000 1.855 158 A HA -0.122 4.200 4.320 0.004 0.000 0.215 158 A C 2.360 179.754 177.584 -0.316 0.000 1.191 158 A CA 1.441 53.273 52.037 -0.342 0.000 0.613 158 A CB -1.531 17.035 19.000 -0.725 0.000 0.829 158 A HN 0.138 nan 8.150 nan 0.000 0.442 159 I N -1.948 118.368 120.570 -0.423 0.000 2.916 159 I HA -0.120 4.053 4.170 0.004 0.000 0.267 159 I C 1.774 177.886 176.117 -0.008 0.000 1.263 159 I CA 0.936 62.089 61.300 -0.246 0.000 1.471 159 I CB -0.067 37.773 38.000 -0.268 0.000 1.089 159 I HN 0.450 nan 8.210 nan 0.000 0.468 160 F N 0.507 120.398 119.950 -0.097 0.000 2.678 160 F HA 0.079 4.609 4.527 0.005 0.000 0.305 160 F C 2.119 177.912 175.800 -0.013 0.000 1.090 160 F CA -0.071 57.935 58.000 0.010 0.000 1.272 160 F CB 0.161 39.277 39.000 0.193 0.000 1.060 160 F HN -0.098 nan 8.300 nan 0.000 0.576 161 Q N 1.034 120.829 119.800 -0.008 0.000 2.030 161 Q HA -0.222 4.120 4.340 0.004 0.000 0.204 161 Q C 2.477 178.379 176.000 -0.163 0.000 0.986 161 Q CA 2.829 58.598 55.803 -0.058 0.000 0.843 161 Q CB -0.592 28.137 28.738 -0.014 0.000 0.904 161 Q HN 0.453 nan 8.270 nan 0.000 0.420 162 S N -1.173 114.434 115.700 -0.155 0.000 2.387 162 S HA -0.168 4.305 4.470 0.004 0.000 0.230 162 S C 2.114 176.559 174.600 -0.257 0.000 1.035 162 S CA 1.550 59.657 58.200 -0.155 0.000 1.014 162 S CB -0.616 62.521 63.200 -0.105 0.000 0.836 162 S HN 0.333 nan 8.310 nan 0.000 0.466 163 S N 1.254 116.684 115.700 -0.451 0.000 2.406 163 S HA 0.135 4.607 4.470 0.004 0.000 0.228 163 S C 1.746 175.898 174.600 -0.746 0.000 1.020 163 S CA 1.199 59.011 58.200 -0.646 0.000 0.965 163 S CB -0.383 62.216 63.200 -1.001 0.000 0.798 163 S HN 0.545 nan 8.310 nan 0.000 0.488 164 M N 1.839 120.991 119.600 -0.747 0.000 2.200 164 M HA -0.013 4.470 4.480 0.004 0.000 0.265 164 M C 2.220 178.357 176.300 -0.273 0.000 1.066 164 M CA 1.566 56.613 55.300 -0.421 0.000 1.127 164 M CB -1.058 31.461 32.600 -0.135 0.000 1.379 164 M HN 0.263 nan 8.290 nan 0.000 0.420 165 T N -0.514 113.914 114.554 -0.210 0.000 2.777 165 T HA -0.198 4.154 4.350 0.004 0.000 0.266 165 T C 1.930 176.543 174.700 -0.146 0.000 1.040 165 T CA 2.020 64.043 62.100 -0.129 0.000 1.141 165 T CB -0.368 68.452 68.868 -0.080 0.000 0.868 165 T HN 0.558 nan 8.240 nan 0.000 0.444 166 K N 0.736 121.026 120.400 -0.183 0.000 2.152 166 K HA -0.065 4.258 4.320 0.004 0.000 0.206 166 K C 2.264 178.734 176.600 -0.217 0.000 1.048 166 K CA 1.792 57.990 56.287 -0.149 0.000 0.933 166 K CB -0.414 32.008 32.500 -0.131 0.000 0.721 166 K HN 0.745 nan 8.250 nan 0.000 0.447 167 I N -2.336 117.981 120.570 -0.422 0.000 3.419 167 I HA 0.001 4.173 4.170 0.004 0.000 0.286 167 I C 1.325 177.156 176.117 -0.476 0.000 1.268 167 I CA 0.411 61.303 61.300 -0.680 0.000 1.414 167 I CB 0.089 37.388 38.000 -1.168 0.000 1.074 167 I HN 0.016 nan 8.210 nan 0.000 0.457 168 L N 0.825 121.883 121.223 -0.276 0.000 2.556 168 L HA 0.144 4.486 4.340 0.004 0.000 0.226 168 L C 2.445 179.320 176.870 0.009 0.000 1.089 168 L CA 0.356 55.108 54.840 -0.146 0.000 0.864 168 L CB -0.251 41.742 42.059 -0.110 0.000 1.067 168 L HN 0.301 nan 8.230 nan 0.000 0.477 169 E N 1.537 121.734 120.200 -0.005 0.000 2.065 169 E HA -0.249 4.103 4.350 0.004 0.000 0.201 169 E C -0.635 176.021 176.600 0.093 0.000 1.016 169 E CA 1.872 58.296 56.400 0.040 0.000 0.818 169 E CB -0.582 29.131 29.700 0.021 0.000 0.749 169 E HN 0.252 nan 8.360 nan 0.000 0.453 170 P HA -0.167 nan 4.420 nan 0.000 0.214 170 P C 1.164 178.576 177.300 0.186 0.000 1.163 170 P CA 1.288 64.493 63.100 0.175 0.000 0.889 170 P CB -0.256 31.597 31.700 0.256 0.000 0.790 171 F N 0.033 120.080 119.950 0.162 0.000 2.269 171 F HA -0.156 4.374 4.527 0.004 0.000 0.301 171 F C 2.196 178.028 175.800 0.054 0.000 1.082 171 F CA 1.400 59.472 58.000 0.121 0.000 1.360 171 F CB -0.166 38.920 39.000 0.144 0.000 1.041 171 F HN -0.256 nan 8.300 nan 0.000 0.512 172 R N -0.207 120.385 120.500 0.153 0.000 2.062 172 R HA -0.096 4.247 4.340 0.004 0.000 0.226 172 R C 2.100 178.387 176.300 -0.021 0.000 1.125 172 R CA 1.254 57.394 56.100 0.067 0.000 0.966 172 R CB -0.224 30.128 30.300 0.087 0.000 0.861 172 R HN 0.025 nan 8.270 nan 0.000 0.433 173 K N 0.808 121.204 120.400 -0.007 0.000 2.097 173 K HA -0.130 4.193 4.320 0.004 0.000 0.206 173 K C 2.049 178.608 176.600 -0.067 0.000 1.049 173 K CA 1.414 57.687 56.287 -0.024 0.000 0.933 173 K CB -0.042 32.457 32.500 -0.003 0.000 0.717 173 K HN 0.214 nan 8.250 nan 0.000 0.442 174 Q N 0.116 119.848 119.800 -0.113 0.000 2.124 174 Q HA -0.030 4.313 4.340 0.004 0.000 0.202 174 Q C -0.086 175.783 176.000 -0.219 0.000 0.977 174 Q CA 0.863 56.563 55.803 -0.171 0.000 0.850 174 Q CB 0.061 28.654 28.738 -0.242 0.000 0.901 174 Q HN 0.252 nan 8.270 nan 0.000 0.429 175 N N 0.618 119.145 118.700 -0.287 0.000 2.898 175 N HA 0.154 4.896 4.740 0.004 0.000 0.245 175 N C -2.319 173.123 175.510 -0.113 0.000 1.185 175 N CA -1.047 51.859 53.050 -0.240 0.000 0.879 175 N CB 1.435 39.679 38.487 -0.404 0.000 1.157 175 N HN 0.015 nan 8.380 nan 0.000 0.503 176 P HA -0.162 nan 4.420 nan 0.000 0.219 176 P C 1.059 178.347 177.300 -0.020 0.000 1.146 176 P CA 1.217 64.295 63.100 -0.037 0.000 0.808 176 P CB 0.394 32.075 31.700 -0.033 0.000 0.779 177 D N 0.023 120.410 120.400 -0.021 0.000 2.107 177 D HA -0.085 4.558 4.640 0.004 0.000 0.204 177 D C 1.129 177.440 176.300 0.019 0.000 0.978 177 D CA 0.359 54.358 54.000 -0.002 0.000 0.852 177 D CB -1.234 39.565 40.800 -0.001 0.000 1.008 177 D HN 0.115 nan 8.370 nan 0.000 0.458 178 I N 1.004 121.596 120.570 0.036 0.000 2.993 178 I HA -0.112 4.061 4.170 0.004 0.000 0.301 178 I C 0.092 176.264 176.117 0.092 0.000 1.229 178 I CA 0.261 61.614 61.300 0.087 0.000 1.435 178 I CB 0.633 38.720 38.000 0.144 0.000 1.328 178 I HN -0.107 nan 8.210 nan 0.000 0.584 179 V N 7.355 127.331 119.914 0.104 0.000 2.680 179 V HA 0.499 4.621 4.120 0.004 0.000 0.309 179 V C -0.092 176.085 176.094 0.139 0.000 1.052 179 V CA -0.548 61.810 62.300 0.097 0.000 0.908 179 V CB 1.990 33.844 31.823 0.051 0.000 1.001 179 V HN 0.414 nan 8.190 nan 0.000 0.431 180 I N 4.357 125.014 120.570 0.146 0.000 2.465 180 I HA 0.514 4.686 4.170 0.004 0.000 0.291 180 I C -1.356 174.902 176.117 0.235 0.000 1.014 180 I CA -0.680 60.719 61.300 0.165 0.000 1.093 180 I CB 1.866 39.935 38.000 0.115 0.000 1.267 180 I HN 0.709 nan 8.210 nan 0.000 0.431 181 Y N 5.948 126.335 120.300 0.145 0.000 2.421 181 Y HA 0.432 4.985 4.550 0.004 0.000 0.339 181 Y C -1.058 175.003 175.900 0.268 0.000 0.996 181 Y CA -0.650 57.555 58.100 0.174 0.000 1.046 181 Y CB 1.736 40.290 38.460 0.157 0.000 1.226 181 Y HN 0.538 nan 8.280 nan 0.000 0.445 182 Q N 5.339 124.912 119.800 -0.378 0.000 2.282 182 Q HA 0.359 4.701 4.340 0.004 0.000 0.260 182 Q C -2.269 173.486 176.000 -0.408 0.000 0.964 182 Q CA -0.933 54.702 55.803 -0.280 0.000 0.880 182 Q CB 1.862 30.568 28.738 -0.054 0.000 1.286 182 Q HN 0.821 nan 8.270 nan 0.000 0.445 183 Y N 6.006 126.187 120.300 -0.199 0.000 2.362 183 Y HA 0.227 4.780 4.550 0.004 0.000 0.326 183 Y C 0.023 176.021 175.900 0.163 0.000 1.083 183 Y CA -0.589 57.497 58.100 -0.023 0.000 1.073 183 Y CB 0.885 39.359 38.460 0.023 0.000 1.211 183 Y HN 0.892 nan 8.280 nan 0.000 0.433 184 M N 1.636 121.001 119.600 -0.392 0.000 7.319 184 M HA -0.393 4.090 4.480 0.004 0.000 0.304 184 M C 0.254 176.623 176.300 0.116 0.000 0.480 184 M CA 2.292 57.512 55.300 -0.133 0.000 1.311 184 M CB -1.474 31.119 32.600 -0.011 0.000 0.421 184 M HN 0.767 nan 8.290 nan 0.000 0.665 185 D N 0.783 121.295 120.400 0.185 0.000 2.349 185 D HA 0.190 4.833 4.640 0.004 0.000 0.214 185 D C 0.004 176.327 176.300 0.038 0.000 1.063 185 D CA 0.448 54.521 54.000 0.121 0.000 0.847 185 D CB 0.100 40.978 40.800 0.131 0.000 0.933 185 D HN 0.365 nan 8.370 nan 0.000 0.513 186 D N 0.328 120.794 120.400 0.111 0.000 2.272 186 D HA 0.367 5.009 4.640 0.004 0.000 0.247 186 D C -0.383 175.876 176.300 -0.068 0.000 0.990 186 D CA -0.543 53.451 54.000 -0.010 0.000 0.931 186 D CB 2.266 43.055 40.800 -0.017 0.000 1.195 186 D HN -0.156 nan 8.370 nan 0.000 0.477 187 L N 1.406 122.502 121.223 -0.211 0.000 2.356 187 L HA 0.293 4.636 4.340 0.004 0.000 0.277 187 L C -1.361 175.363 176.870 -0.243 0.000 0.996 187 L CA -0.635 54.122 54.840 -0.139 0.000 0.822 187 L CB 1.127 43.114 42.059 -0.120 0.000 1.256 187 L HN 0.259 nan 8.230 nan 0.000 0.413 188 Y N 3.958 124.296 120.300 0.062 0.000 2.417 188 Y HA 0.544 5.096 4.550 0.004 0.000 0.336 188 Y C 0.089 176.062 175.900 0.120 0.000 0.961 188 Y CA -0.971 57.203 58.100 0.123 0.000 1.215 188 Y CB 1.504 40.091 38.460 0.213 0.000 1.120 188 Y HN 0.336 nan 8.280 nan 0.000 0.499 189 V N 0.917 120.937 119.914 0.176 0.000 2.417 189 V HA 1.046 5.169 4.120 0.004 0.000 0.291 189 V C 0.020 176.230 176.094 0.192 0.000 1.024 189 V CA -0.583 61.807 62.300 0.151 0.000 0.861 189 V CB 1.227 33.086 31.823 0.060 0.000 0.985 189 V HN 0.774 nan 8.190 nan 0.000 0.436 190 G N 2.942 111.852 108.800 0.184 0.000 2.519 190 G HA2 0.828 4.790 3.960 0.004 0.000 0.307 190 G HA3 0.828 4.790 3.960 0.004 0.000 0.307 190 G C -0.641 174.360 174.900 0.170 0.000 1.266 190 G CA -0.105 45.101 45.100 0.177 0.000 0.970 190 G HN 1.601 nan 8.290 nan 0.000 0.481 191 S N -0.894 114.907 115.700 0.169 0.000 2.688 191 S HA 0.562 5.035 4.470 0.004 0.000 0.275 191 S C -0.778 173.857 174.600 0.058 0.000 1.175 191 S CA -0.621 57.664 58.200 0.141 0.000 0.818 191 S CB 2.001 65.353 63.200 0.254 0.000 1.157 191 S HN 0.349 nan 8.310 nan 0.000 0.482 192 D N 0.351 120.780 120.400 0.048 0.000 2.433 192 D HA 0.368 5.010 4.640 0.004 0.000 0.211 192 D C 0.630 176.944 176.300 0.023 0.000 1.114 192 D CA -0.271 53.737 54.000 0.012 0.000 0.837 192 D CB -0.004 40.798 40.800 0.004 0.000 0.984 192 D HN 0.373 nan 8.370 nan 0.000 0.505 193 L N 0.510 121.772 121.223 0.065 0.000 2.257 193 L HA 0.084 4.426 4.340 0.004 0.000 0.208 193 L C 0.817 177.720 176.870 0.055 0.000 1.157 193 L CA 0.181 55.066 54.840 0.075 0.000 0.836 193 L CB 0.049 42.188 42.059 0.133 0.000 1.175 193 L HN 0.013 nan 8.230 nan 0.000 0.589 194 E N -0.155 120.086 120.200 0.069 0.000 2.156 194 E HA 0.156 4.508 4.350 0.004 0.000 0.279 194 E C 0.424 177.080 176.600 0.092 0.000 0.965 194 E CA -0.546 55.886 56.400 0.054 0.000 0.789 194 E CB 1.156 30.881 29.700 0.041 0.000 1.098 194 E HN 0.385 nan 8.360 nan 0.000 0.397 195 I N 4.775 125.389 120.570 0.074 0.000 2.322 195 I HA -0.367 3.806 4.170 0.004 0.000 0.235 195 I C 1.678 177.882 176.117 0.144 0.000 0.967 195 I CA 2.956 64.323 61.300 0.112 0.000 1.260 195 I CB -0.854 37.190 38.000 0.073 0.000 0.968 195 I HN 0.788 nan 8.210 nan 0.000 0.398 196 G N -1.149 107.707 108.800 0.093 0.000 2.491 196 G HA2 -0.323 3.639 3.960 0.004 0.000 0.218 196 G HA3 -0.323 3.639 3.960 0.004 0.000 0.218 196 G C 1.468 176.419 174.900 0.084 0.000 1.180 196 G CA 1.050 46.196 45.100 0.077 0.000 0.774 196 G HN 0.662 nan 8.290 nan 0.000 0.562 197 Q N -0.853 119.000 119.800 0.089 0.000 2.224 197 Q HA -0.060 4.283 4.340 0.004 0.000 0.203 197 Q C 2.187 178.252 176.000 0.107 0.000 0.970 197 Q CA 1.155 57.008 55.803 0.082 0.000 0.865 197 Q CB -0.156 28.625 28.738 0.072 0.000 0.922 197 Q HN 0.764 nan 8.270 nan 0.000 0.445 198 H N 1.245 120.345 119.070 0.050 0.000 2.261 198 H HA -0.023 4.536 4.556 0.004 0.000 0.301 198 H C 2.036 177.398 175.328 0.058 0.000 1.067 198 H CA 1.792 57.874 56.048 0.058 0.000 1.297 198 H CB 0.218 30.012 29.762 0.054 0.000 1.377 198 H HN 0.003 nan 8.280 nan 0.000 0.492 199 R N -0.536 120.006 120.500 0.070 0.000 2.097 199 R HA -0.145 4.198 4.340 0.004 0.000 0.236 199 R C 2.515 178.799 176.300 -0.028 0.000 1.135 199 R CA 2.274 58.375 56.100 0.002 0.000 0.934 199 R CB -0.944 29.401 30.300 0.075 0.000 0.846 199 R HN 0.615 nan 8.270 nan 0.000 0.431 200 T N -0.540 114.023 114.554 0.014 0.000 2.897 200 T HA -0.138 4.215 4.350 0.004 0.000 0.271 200 T C 1.757 176.470 174.700 0.022 0.000 1.084 200 T CA 1.379 63.490 62.100 0.019 0.000 1.123 200 T CB -0.065 68.823 68.868 0.033 0.000 0.865 200 T HN 0.027 nan 8.240 nan 0.000 0.496 201 K N 0.516 120.923 120.400 0.011 0.000 2.366 201 K HA 0.229 4.552 4.320 0.004 0.000 0.198 201 K C 1.814 178.440 176.600 0.043 0.000 1.044 201 K CA 0.338 56.663 56.287 0.063 0.000 0.973 201 K CB -0.364 32.176 32.500 0.066 0.000 0.767 201 K HN 0.352 nan 8.250 nan 0.000 0.475 202 I N 0.599 121.121 120.570 -0.081 0.000 2.400 202 I HA -0.099 4.073 4.170 0.004 0.000 0.248 202 I C 1.925 177.983 176.117 -0.098 0.000 1.109 202 I CA 0.892 62.109 61.300 -0.138 0.000 1.425 202 I CB -0.756 37.142 38.000 -0.169 0.000 1.094 202 I HN 0.239 nan 8.210 nan 0.000 0.425 203 E N 1.031 121.204 120.200 -0.044 0.000 2.085 203 E HA -0.275 4.077 4.350 0.004 0.000 0.194 203 E C 1.997 178.599 176.600 0.003 0.000 0.994 203 E CA 1.243 57.631 56.400 -0.019 0.000 0.801 203 E CB -0.091 29.611 29.700 0.003 0.000 0.743 203 E HN 0.507 nan 8.360 nan 0.000 0.453 204 E N 0.197 120.424 120.200 0.045 0.000 2.097 204 E HA -0.222 4.130 4.350 0.004 0.000 0.196 204 E C 2.211 178.859 176.600 0.080 0.000 1.000 204 E CA 1.125 57.597 56.400 0.120 0.000 0.804 204 E CB -0.089 29.756 29.700 0.241 0.000 0.740 204 E HN 0.105 nan 8.360 nan 0.000 0.454 205 L N 1.045 122.180 121.223 -0.147 0.000 2.044 205 L HA -0.074 4.268 4.340 0.004 0.000 0.205 205 L C 2.469 179.212 176.870 -0.211 0.000 1.075 205 L CA 1.753 56.299 54.840 -0.490 0.000 0.747 205 L CB -0.533 40.976 42.059 -0.917 0.000 0.903 205 L HN -0.011 nan 8.230 nan 0.000 0.435 206 R N -0.877 119.539 120.500 -0.141 0.000 2.073 206 R HA -0.177 4.166 4.340 0.004 0.000 0.234 206 R C 2.357 178.660 176.300 0.005 0.000 1.134 206 R CA 1.955 58.009 56.100 -0.077 0.000 0.952 206 R CB -0.245 30.018 30.300 -0.061 0.000 0.850 206 R HN 0.546 nan 8.270 nan 0.000 0.433 207 Q N -1.248 118.576 119.800 0.039 0.000 2.181 207 Q HA -0.253 4.090 4.340 0.004 0.000 0.205 207 Q C 1.933 178.033 176.000 0.166 0.000 0.980 207 Q CA 1.788 57.641 55.803 0.083 0.000 0.862 207 Q CB -0.201 28.580 28.738 0.071 0.000 0.905 207 Q HN 0.640 nan 8.270 nan 0.000 0.429 208 H N -0.328 118.769 119.070 0.044 0.000 2.389 208 H HA -0.100 4.459 4.556 0.004 0.000 0.299 208 H C 1.712 177.123 175.328 0.138 0.000 1.081 208 H CA 0.424 56.534 56.048 0.103 0.000 1.345 208 H CB 0.425 30.222 29.762 0.058 0.000 1.393 208 H HN 0.115 nan 8.280 nan 0.000 0.520 209 L N 0.701 121.973 121.223 0.080 0.000 2.072 209 L HA -0.130 4.213 4.340 0.004 0.000 0.205 209 L C 2.560 179.522 176.870 0.155 0.000 1.079 209 L CA 1.050 55.888 54.840 -0.002 0.000 0.752 209 L CB -1.202 40.797 42.059 -0.101 0.000 0.906 209 L HN 0.405 nan 8.230 nan 0.000 0.436 210 L N -0.521 120.781 121.223 0.131 0.000 2.081 210 L HA -0.244 4.098 4.340 0.004 0.000 0.212 210 L C 2.643 179.621 176.870 0.179 0.000 1.080 210 L CA 1.123 56.039 54.840 0.126 0.000 0.754 210 L CB -0.453 41.658 42.059 0.088 0.000 0.893 210 L HN 0.275 nan 8.230 nan 0.000 0.433 211 R N -1.070 119.586 120.500 0.260 0.000 2.341 211 R HA -0.196 4.146 4.340 0.004 0.000 0.213 211 R C 1.367 177.771 176.300 0.174 0.000 1.082 211 R CA 1.274 57.513 56.100 0.231 0.000 1.017 211 R CB 0.056 30.547 30.300 0.318 0.000 0.860 211 R HN 0.383 nan 8.270 nan 0.000 0.473 212 W N -1.437 119.897 121.300 0.055 0.000 3.471 212 W HA 0.389 5.051 4.660 0.004 0.000 0.230 212 W C 0.199 176.738 176.519 0.033 0.000 1.105 212 W CA 0.698 58.068 57.345 0.041 0.000 1.631 212 W CB 0.612 30.092 29.460 0.032 0.000 0.848 212 W HN 0.071 nan 8.180 nan 0.000 0.766 213 G N 0.865 109.826 108.800 0.268 0.000 2.344 213 G HA2 0.062 4.025 3.960 0.004 0.000 0.252 213 G HA3 0.062 4.025 3.960 0.004 0.000 0.252 213 G C -0.666 174.308 174.900 0.124 0.000 1.415 213 G CA -0.432 44.779 45.100 0.185 0.000 1.224 213 G HN 0.132 nan 8.290 nan 0.000 0.616 214 L N -0.075 121.195 121.223 0.080 0.000 2.406 214 L HA 0.362 4.704 4.340 0.004 0.000 0.228 214 L C 0.754 177.619 176.870 -0.009 0.000 1.081 214 L CA 0.810 55.653 54.840 0.005 0.000 1.089 214 L CB 0.802 42.835 42.059 -0.044 0.000 2.191 214 L HN 0.551 nan 8.230 nan 0.000 0.520 215 T N -0.381 114.173 114.554 0.001 0.000 2.921 215 T HA 0.650 5.002 4.350 0.004 0.000 0.297 215 T C -0.403 174.300 174.700 0.005 0.000 1.013 215 T CA -0.530 61.564 62.100 -0.011 0.000 0.990 215 T CB 2.161 71.009 68.868 -0.033 0.000 1.023 215 T HN 0.166 nan 8.240 nan 0.000 0.447 234 L N 2.420 123.466 121.223 -0.295 0.000 2.346 234 L HA 0.518 4.860 4.340 0.004 0.000 0.276 234 L C -0.466 176.026 176.870 -0.630 0.000 1.006 234 L CA -0.787 53.904 54.840 -0.248 0.000 0.817 234 L CB 1.212 43.316 42.059 0.074 0.000 1.272 234 L HN 0.461 nan 8.230 nan 0.000 0.421 235 H N 2.462 121.418 119.070 -0.190 0.000 2.675 235 H HA 0.220 4.779 4.556 0.004 0.000 0.258 235 H C -2.021 172.891 175.328 -0.693 0.000 1.271 235 H CA -1.542 54.309 56.048 -0.328 0.000 1.462 235 H CB 1.006 30.651 29.762 -0.194 0.000 1.467 235 H HN 0.322 nan 8.280 nan 0.000 0.501 236 P HA -0.218 nan 4.420 nan 0.000 0.217 236 P C 0.989 177.891 177.300 -0.662 0.000 1.148 236 P CA 1.370 63.718 63.100 -1.253 0.000 0.834 236 P CB 0.239 31.480 31.700 -0.765 0.000 0.783 237 D N -0.134 120.054 120.400 -0.353 0.000 2.488 237 D HA -0.112 4.530 4.640 0.004 0.000 0.260 237 D C 0.937 177.162 176.300 -0.126 0.000 1.273 237 D CA 0.522 54.413 54.000 -0.181 0.000 0.912 237 D CB -0.434 40.296 40.800 -0.117 0.000 0.982 237 D HN 0.393 nan 8.370 nan 0.000 0.492 238 K N -1.503 118.798 120.400 -0.164 0.000 2.558 238 K HA 0.041 4.364 4.320 0.004 0.000 0.215 238 K C -0.245 176.451 176.600 0.159 0.000 1.298 238 K CA -0.692 55.589 56.287 -0.011 0.000 1.008 238 K CB 0.009 32.512 32.500 0.006 0.000 1.073 238 K HN -0.132 nan 8.250 nan 0.000 0.606 239 W N 4.606 125.940 121.300 0.056 0.000 2.081 239 W HA 0.243 4.906 4.660 0.005 0.000 0.433 239 W C -0.308 176.243 176.519 0.053 0.000 0.876 239 W CA -0.305 57.080 57.345 0.065 0.000 1.631 239 W CB -0.520 28.966 29.460 0.043 0.000 1.757 239 W HN 0.020 nan 8.180 nan 0.000 0.298 240 T N -1.582 113.119 114.554 0.245 0.000 2.792 240 T HA 0.473 4.825 4.350 0.004 0.000 0.280 240 T C -0.080 174.703 174.700 0.137 0.000 0.990 240 T CA -0.806 61.392 62.100 0.163 0.000 0.960 240 T CB 1.785 70.722 68.868 0.115 0.000 0.939 240 T HN -0.095 nan 8.240 nan 0.000 0.439 241 V N 4.163 124.155 119.914 0.130 0.000 2.726 241 V HA -0.023 4.099 4.120 0.004 0.000 0.304 241 V C 0.672 176.823 176.094 0.095 0.000 1.115 241 V CA 0.338 62.705 62.300 0.110 0.000 1.264 241 V CB -0.267 31.634 31.823 0.129 0.000 0.867 241 V HN 0.837 nan 8.190 nan 0.000 0.498 242 Q N 6.232 126.076 119.800 0.073 0.000 2.230 242 Q HA 0.422 4.764 4.340 0.004 0.000 0.248 242 Q C -2.081 173.955 176.000 0.060 0.000 0.915 242 Q CA -1.779 54.058 55.803 0.057 0.000 0.900 242 Q CB 1.326 30.081 28.738 0.029 0.000 1.229 242 Q HN 0.574 nan 8.270 nan 0.000 0.439 243 P HA 0.309 nan 4.420 nan 0.000 0.288 243 P C -0.594 176.673 177.300 -0.056 0.000 1.267 243 P CA -0.499 62.613 63.100 0.019 0.000 0.815 243 P CB 1.094 32.805 31.700 0.019 0.000 0.989 244 I N 3.835 124.345 120.570 -0.101 0.000 2.312 244 I HA 0.127 4.300 4.170 0.004 0.000 0.291 244 I C 0.773 176.808 176.117 -0.136 0.000 1.031 244 I CA -0.698 60.453 61.300 -0.247 0.000 1.293 244 I CB 0.902 38.633 38.000 -0.448 0.000 1.403 244 I HN 0.161 nan 8.210 nan 0.000 0.484 245 V N 6.316 126.157 119.914 -0.122 0.000 2.483 245 V HA 0.593 4.716 4.120 0.004 0.000 0.295 245 V C -0.074 175.992 176.094 -0.047 0.000 1.035 245 V CA -0.859 61.404 62.300 -0.062 0.000 0.896 245 V CB 1.601 33.399 31.823 -0.041 0.000 0.986 245 V HN 0.488 nan 8.190 nan 0.000 0.447 246 L N 5.827 127.049 121.223 -0.001 0.000 2.418 246 L HA 0.517 4.859 4.340 0.004 0.000 0.265 246 L C -1.572 175.342 176.870 0.074 0.000 1.143 246 L CA -1.665 53.203 54.840 0.046 0.000 0.809 246 L CB 0.806 42.910 42.059 0.074 0.000 1.124 246 L HN 0.563 nan 8.230 nan 0.000 0.456 247 P HA 0.115 nan 4.420 nan 0.000 0.270 247 P C -1.111 176.284 177.300 0.158 0.000 1.223 247 P CA -0.245 62.909 63.100 0.090 0.000 0.785 247 P CB 1.081 32.822 31.700 0.068 0.000 0.923 248 E N 0.729 120.944 120.200 0.025 0.000 2.256 248 E HA 0.461 4.814 4.350 0.004 0.000 0.268 248 E C -1.166 175.323 176.600 -0.185 0.000 0.877 248 E CA -0.626 55.803 56.400 0.049 0.000 0.757 248 E CB 1.363 31.091 29.700 0.046 0.000 1.183 248 E HN 0.236 nan 8.360 nan 0.000 0.418 249 K N 2.908 123.126 120.400 -0.303 0.000 2.502 249 K HA 0.311 4.633 4.320 0.004 0.000 0.257 249 K C -0.373 176.050 176.600 -0.295 0.000 0.938 249 K CA -0.867 55.094 56.287 -0.543 0.000 0.819 249 K CB 1.623 33.374 32.500 -1.247 0.000 1.333 249 K HN 0.362 nan 8.250 nan 0.000 0.434 250 D N 0.680 120.956 120.400 -0.207 0.000 2.077 250 D HA -0.050 4.593 4.640 0.004 0.000 0.196 250 D C 0.086 176.359 176.300 -0.046 0.000 0.986 250 D CA 1.497 55.451 54.000 -0.077 0.000 0.829 250 D CB 0.266 41.025 40.800 -0.068 0.000 0.983 250 D HN 0.270 nan 8.370 nan 0.000 0.453 251 S N -0.966 114.657 115.700 -0.129 0.000 2.568 251 S HA 0.470 4.943 4.470 0.004 0.000 0.302 251 S C -1.110 173.386 174.600 -0.172 0.000 1.082 251 S CA -0.716 57.461 58.200 -0.038 0.000 1.009 251 S CB 1.584 64.772 63.200 -0.020 0.000 1.069 251 S HN 0.110 nan 8.310 nan 0.000 0.500 252 W N 1.665 122.963 121.300 -0.003 0.000 2.532 252 W HA 0.460 5.123 4.660 0.004 0.000 0.321 252 W C 0.546 177.064 176.519 -0.001 0.000 1.037 252 W CA -0.601 56.743 57.345 -0.002 0.000 1.220 252 W CB 1.217 30.676 29.460 -0.001 0.000 1.361 252 W HN 0.672 nan 8.180 nan 0.000 0.468 253 T N -1.415 113.242 114.554 0.171 0.000 2.902 253 T HA 0.266 4.619 4.350 0.004 0.000 0.280 253 T C 0.876 175.658 174.700 0.137 0.000 0.992 253 T CA -0.719 61.450 62.100 0.114 0.000 1.015 253 T CB 1.407 70.307 68.868 0.052 0.000 1.044 253 T HN 0.213 nan 8.240 nan 0.000 0.520 254 V N 1.888 121.856 119.914 0.090 0.000 2.324 254 V HA -0.224 3.898 4.120 0.004 0.000 0.250 254 V C 2.908 179.049 176.094 0.079 0.000 1.060 254 V CA 2.390 64.735 62.300 0.075 0.000 1.042 254 V CB -1.128 30.724 31.823 0.048 0.000 0.650 254 V HN 1.029 nan 8.190 nan 0.000 0.450 255 N N -0.128 118.613 118.700 0.068 0.000 2.084 255 N HA -0.220 4.523 4.740 0.004 0.000 0.190 255 N C 1.559 177.124 175.510 0.092 0.000 1.030 255 N CA 1.809 54.896 53.050 0.061 0.000 0.849 255 N CB -0.109 38.402 38.487 0.039 0.000 1.012 255 N HN 0.454 nan 8.380 nan 0.000 0.423 256 D N 1.056 121.531 120.400 0.124 0.000 2.116 256 D HA -0.137 4.506 4.640 0.004 0.000 0.193 256 D C 2.046 178.527 176.300 0.303 0.000 0.998 256 D CA 0.893 55.016 54.000 0.205 0.000 0.836 256 D CB -0.333 40.608 40.800 0.234 0.000 0.951 256 D HN 0.423 nan 8.370 nan 0.000 0.449 257 I N 0.575 121.300 120.570 0.258 0.000 2.315 257 I HA -0.249 3.923 4.170 0.004 0.000 0.248 257 I C 2.422 178.589 176.117 0.084 0.000 1.117 257 I CA 0.900 62.285 61.300 0.141 0.000 1.404 257 I CB -0.155 37.884 38.000 0.065 0.000 1.071 257 I HN 0.004 nan 8.210 nan 0.000 0.419 258 Q N 0.674 120.522 119.800 0.081 0.000 2.046 258 Q HA -0.204 4.138 4.340 0.004 0.000 0.200 258 Q C 2.195 178.234 176.000 0.066 0.000 0.975 258 Q CA 1.368 57.206 55.803 0.057 0.000 0.836 258 Q CB -0.060 28.706 28.738 0.047 0.000 0.896 258 Q HN 0.434 nan 8.270 nan 0.000 0.428 259 K N 0.291 120.741 120.400 0.083 0.000 2.148 259 K HA -0.142 4.181 4.320 0.004 0.000 0.204 259 K C 2.044 178.704 176.600 0.101 0.000 1.050 259 K CA 0.752 57.088 56.287 0.081 0.000 0.942 259 K CB -0.112 32.433 32.500 0.075 0.000 0.724 259 K HN 0.094 nan 8.250 nan 0.000 0.446 260 L N 0.742 122.043 121.223 0.130 0.000 2.056 260 L HA -0.096 4.246 4.340 0.004 0.000 0.207 260 L C 1.946 178.864 176.870 0.081 0.000 1.078 260 L CA 1.382 56.299 54.840 0.128 0.000 0.749 260 L CB -0.275 41.870 42.059 0.143 0.000 0.901 260 L HN -0.147 nan 8.230 nan 0.000 0.433 261 V N 0.099 120.045 119.914 0.053 0.000 2.515 261 V HA -0.144 3.978 4.120 0.004 0.000 0.250 261 V C 2.492 178.620 176.094 0.056 0.000 1.058 261 V CA 1.603 63.924 62.300 0.035 0.000 1.064 261 V CB -1.027 30.805 31.823 0.015 0.000 0.675 261 V HN 0.649 nan 8.190 nan 0.000 0.461 262 G N -0.473 108.368 108.800 0.068 0.000 2.394 262 G HA2 -0.191 3.771 3.960 0.004 0.000 0.215 262 G HA3 -0.191 3.771 3.960 0.004 0.000 0.215 262 G C 1.663 176.633 174.900 0.118 0.000 1.165 262 G CA 0.586 45.732 45.100 0.077 0.000 0.784 262 G HN 0.461 nan 8.290 nan 0.000 0.535 263 K N -0.040 120.444 120.400 0.141 0.000 2.031 263 K HA 0.159 4.482 4.320 0.004 0.000 0.205 263 K C 2.466 179.221 176.600 0.260 0.000 1.049 263 K CA 0.547 56.974 56.287 0.233 0.000 0.939 263 K CB -0.289 32.368 32.500 0.262 0.000 0.717 263 K HN 0.214 nan 8.250 nan 0.000 0.438 264 L N 1.184 122.515 121.223 0.180 0.000 2.042 264 L HA -0.230 4.112 4.340 0.004 0.000 0.210 264 L C 2.244 179.157 176.870 0.071 0.000 1.076 264 L CA 1.198 56.115 54.840 0.129 0.000 0.749 264 L CB -0.599 41.501 42.059 0.069 0.000 0.893 264 L HN 0.268 nan 8.230 nan 0.000 0.432 265 N N -0.697 118.045 118.700 0.069 0.000 2.272 265 N HA -0.254 4.488 4.740 0.004 0.000 0.185 265 N C 1.605 177.120 175.510 0.009 0.000 1.014 265 N CA 1.240 54.307 53.050 0.027 0.000 0.870 265 N CB -0.145 38.368 38.487 0.044 0.000 0.975 265 N HN 0.375 nan 8.380 nan 0.000 0.433 266 W N 0.520 121.731 121.300 -0.147 0.000 2.526 266 W HA 0.312 4.975 4.660 0.005 0.000 0.294 266 W C 2.261 178.535 176.519 -0.408 0.000 1.181 266 W CA 1.229 58.427 57.345 -0.246 0.000 1.373 266 W CB -0.628 28.699 29.460 -0.221 0.000 1.112 266 W HN 0.081 nan 8.180 nan 0.000 0.545 267 A N 0.356 123.051 122.820 -0.209 0.000 2.032 267 A HA -0.272 4.051 4.320 0.004 0.000 0.221 267 A C 1.999 179.406 177.584 -0.294 0.000 1.165 267 A CA 2.545 54.365 52.037 -0.360 0.000 0.645 267 A CB -1.444 17.615 19.000 0.099 0.000 0.807 267 A HN 0.388 nan 8.150 nan 0.000 0.453 268 S N -0.287 115.268 115.700 -0.242 0.000 2.419 268 S HA -0.270 4.203 4.470 0.004 0.000 0.235 268 S C 1.744 176.105 174.600 -0.397 0.000 1.019 268 S CA 1.400 59.465 58.200 -0.224 0.000 0.982 268 S CB -0.564 62.533 63.200 -0.173 0.000 0.789 268 S HN 0.741 nan 8.310 nan 0.000 0.490 269 Q N 0.418 119.814 119.800 -0.673 0.000 2.291 269 Q HA 0.099 4.442 4.340 0.004 0.000 0.205 269 Q C 1.962 177.412 176.000 -0.918 0.000 0.970 269 Q CA 1.313 56.522 55.803 -0.990 0.000 0.876 269 Q CB -0.319 27.410 28.738 -1.682 0.000 0.935 269 Q HN 0.661 nan 8.270 nan 0.000 0.455 270 I N -1.531 118.618 120.570 -0.702 0.000 2.512 270 I HA -0.075 4.098 4.170 0.004 0.000 0.247 270 I C 0.006 175.791 176.117 -0.553 0.000 1.094 270 I CA 0.422 61.380 61.300 -0.570 0.000 1.427 270 I CB 0.414 38.089 38.000 -0.543 0.000 1.149 270 I HN 0.026 nan 8.210 nan 0.000 0.438 271 Y N 1.239 121.407 120.300 -0.219 0.000 2.478 271 Y HA 0.303 4.856 4.550 0.004 0.000 0.329 271 Y C -1.893 173.912 175.900 -0.159 0.000 0.967 271 Y CA -2.284 55.726 58.100 -0.149 0.000 1.255 271 Y CB 0.360 38.767 38.460 -0.088 0.000 1.103 271 Y HN -0.052 nan 8.280 nan 0.000 0.497 272 P HA -0.115 nan 4.420 nan 0.000 0.225 272 P C 1.502 178.779 177.300 -0.038 0.000 1.148 272 P CA 1.275 64.331 63.100 -0.073 0.000 0.779 272 P CB 0.402 32.049 31.700 -0.088 0.000 0.780 273 G N -0.939 107.859 108.800 -0.003 0.000 2.813 273 G HA2 0.000 3.963 3.960 0.004 0.000 0.209 273 G HA3 0.000 3.963 3.960 0.004 0.000 0.209 273 G C 0.533 175.420 174.900 -0.021 0.000 1.150 273 G CA -0.180 44.913 45.100 -0.013 0.000 0.785 273 G HN 0.240 nan 8.290 nan 0.000 0.535 274 I N 1.335 121.896 120.570 -0.016 0.000 2.556 274 I HA 0.175 4.348 4.170 0.004 0.000 0.284 274 I C -0.061 176.036 176.117 -0.033 0.000 1.114 274 I CA 0.094 61.380 61.300 -0.024 0.000 1.418 274 I CB 0.960 38.955 38.000 -0.008 0.000 1.394 274 I HN -0.148 nan 8.210 nan 0.000 0.552 275 K N 5.558 125.937 120.400 -0.035 0.000 2.318 275 K HA 0.463 4.786 4.320 0.004 0.000 0.249 275 K C 0.073 176.650 176.600 -0.039 0.000 0.942 275 K CA -0.530 55.735 56.287 -0.038 0.000 0.808 275 K CB 2.651 35.128 32.500 -0.039 0.000 1.189 275 K HN 0.486 nan 8.250 nan 0.000 0.428 276 V N -0.815 119.077 119.914 -0.038 0.000 3.276 276 V HA 0.102 4.225 4.120 0.004 0.000 0.319 276 V C 1.511 177.581 176.094 -0.040 0.000 1.476 276 V CA -0.150 62.126 62.300 -0.039 0.000 1.097 276 V CB 0.011 31.818 31.823 -0.027 0.000 0.988 276 V HN 0.772 nan 8.190 nan 0.000 0.473 277 R N 0.304 120.781 120.500 -0.039 0.000 2.073 277 R HA -0.104 4.239 4.340 0.004 0.000 0.234 277 R C 1.853 178.129 176.300 -0.040 0.000 1.134 277 R CA 1.774 57.852 56.100 -0.036 0.000 0.952 277 R CB -0.673 29.608 30.300 -0.033 0.000 0.850 277 R HN 0.482 nan 8.270 nan 0.000 0.433 278 Q N 1.309 121.080 119.800 -0.048 0.000 2.020 278 Q HA -0.044 4.298 4.340 0.004 0.000 0.202 278 Q C 2.483 178.442 176.000 -0.067 0.000 0.982 278 Q CA 1.437 57.207 55.803 -0.055 0.000 0.838 278 Q CB -0.452 28.249 28.738 -0.062 0.000 0.899 278 Q HN 0.428 nan 8.270 nan 0.000 0.423 279 L N -0.181 120.993 121.223 -0.082 0.000 1.989 279 L HA -0.233 4.109 4.340 0.004 0.000 0.211 279 L C 2.733 179.565 176.870 -0.063 0.000 1.071 279 L CA 1.124 55.905 54.840 -0.098 0.000 0.749 279 L CB -0.721 41.267 42.059 -0.118 0.000 0.890 279 L HN 0.249 nan 8.230 nan 0.000 0.431 280 C N 0.065 119.338 119.300 -0.046 0.000 2.403 280 C HA -0.183 4.280 4.460 0.004 0.000 0.279 280 C C 2.760 177.735 174.990 -0.025 0.000 1.269 280 C CA 0.857 59.858 59.018 -0.029 0.000 1.774 280 C CB -0.861 26.865 27.740 -0.023 0.000 1.993 280 C HN 0.410 nan 8.230 nan 0.000 0.496 281 K N 0.402 120.783 120.400 -0.030 0.000 2.211 281 K HA -0.047 4.276 4.320 0.004 0.000 0.203 281 K C 1.461 178.048 176.600 -0.022 0.000 1.050 281 K CA 0.998 57.270 56.287 -0.025 0.000 0.945 281 K CB -0.190 32.294 32.500 -0.027 0.000 0.732 281 K HN 0.542 nan 8.250 nan 0.000 0.451 282 L N 0.480 121.686 121.223 -0.029 0.000 2.551 282 L HA -0.074 4.268 4.340 0.004 0.000 0.228 282 L C 1.015 177.879 176.870 -0.009 0.000 1.153 282 L CA 0.141 54.967 54.840 -0.023 0.000 0.851 282 L CB -0.015 42.021 42.059 -0.038 0.000 0.959 282 L HN 0.054 nan 8.230 nan 0.000 0.451 283 L N -0.265 120.953 121.223 -0.009 0.000 2.741 283 L HA 0.210 4.553 4.340 0.004 0.000 0.237 283 L C 0.992 177.863 176.870 0.001 0.000 1.178 283 L CA 0.335 55.175 54.840 0.001 0.000 0.973 283 L CB -0.482 41.578 42.059 0.002 0.000 1.255 283 L HN 0.097 nan 8.230 nan 0.000 0.498 284 R N -0.359 120.140 120.500 -0.002 0.000 2.582 284 R HA 0.553 4.895 4.340 0.004 0.000 0.271 284 R C 0.714 177.015 176.300 0.002 0.000 1.078 284 R CA 0.387 56.486 56.100 -0.001 0.000 1.127 284 R CB 0.418 30.716 30.300 -0.004 0.000 1.038 284 R HN 0.235 nan 8.270 nan 0.000 0.500 285 G N 0.177 108.978 108.800 0.002 0.000 2.660 285 G HA2 -0.259 3.703 3.960 0.004 0.000 0.247 285 G HA3 -0.259 3.703 3.960 0.004 0.000 0.247 285 G C -0.299 174.604 174.900 0.006 0.000 1.328 285 G CA -0.179 44.924 45.100 0.004 0.000 0.884 285 G HN 0.722 nan 8.290 nan 0.000 0.531 286 T N -1.713 112.845 114.554 0.007 0.000 3.466 286 T HA 0.627 4.980 4.350 0.004 0.000 0.297 286 T C 0.055 174.761 174.700 0.009 0.000 1.640 286 T CA -0.192 61.913 62.100 0.008 0.000 1.631 286 T CB 0.231 69.103 68.868 0.007 0.000 0.928 286 T HN 0.674 nan 8.240 nan 0.000 0.688 287 K N 1.656 122.063 120.400 0.012 0.000 2.185 287 K HA 0.676 4.998 4.320 0.004 0.000 0.271 287 K C 0.670 177.279 176.600 0.015 0.000 1.013 287 K CA -0.679 55.616 56.287 0.014 0.000 0.943 287 K CB 1.100 33.610 32.500 0.017 0.000 0.998 287 K HN 0.620 nan 8.250 nan 0.000 0.468 288 A N 2.504 125.333 122.820 0.014 0.000 2.540 288 A HA -0.046 4.276 4.320 0.004 0.000 0.239 288 A C 1.084 178.679 177.584 0.018 0.000 1.061 288 A CA -0.225 51.820 52.037 0.014 0.000 0.758 288 A CB 0.013 19.020 19.000 0.012 0.000 0.991 288 A HN 0.724 nan 8.150 nan 0.000 0.502 289 L N 2.445 123.678 121.223 0.017 0.000 2.129 289 L HA -0.169 4.174 4.340 0.004 0.000 0.212 289 L C 2.766 179.650 176.870 0.023 0.000 1.087 289 L CA 2.782 57.635 54.840 0.021 0.000 0.757 289 L CB -0.697 41.373 42.059 0.018 0.000 0.896 289 L HN 0.946 nan 8.230 nan 0.000 0.434 290 T N -4.085 110.479 114.554 0.017 0.000 3.081 290 T HA -0.024 4.329 4.350 0.004 0.000 0.255 290 T C 0.862 175.573 174.700 0.019 0.000 1.113 290 T CA -0.263 61.846 62.100 0.015 0.000 1.082 290 T CB -0.329 68.544 68.868 0.008 0.000 0.939 290 T HN 0.349 nan 8.240 nan 0.000 0.506 291 E N 1.458 121.671 120.200 0.022 0.000 2.413 291 E HA 0.218 4.571 4.350 0.004 0.000 0.263 291 E C -0.780 175.843 176.600 0.037 0.000 1.015 291 E CA -0.402 56.013 56.400 0.025 0.000 0.916 291 E CB 0.640 30.354 29.700 0.023 0.000 0.947 291 E HN 0.090 nan 8.360 nan 0.000 0.440 292 V N 5.722 125.659 119.914 0.038 0.000 2.546 292 V HA 0.209 4.332 4.120 0.004 0.000 0.284 292 V C 0.142 176.274 176.094 0.063 0.000 1.050 292 V CA -0.501 61.832 62.300 0.056 0.000 0.981 292 V CB 1.140 32.990 31.823 0.045 0.000 0.990 292 V HN 0.549 nan 8.190 nan 0.000 0.474 293 I N 5.667 126.291 120.570 0.091 0.000 2.433 293 I HA 0.467 4.639 4.170 0.004 0.000 0.292 293 I C -2.559 173.609 176.117 0.084 0.000 1.001 293 I CA -2.710 58.633 61.300 0.073 0.000 1.119 293 I CB 1.682 39.719 38.000 0.062 0.000 1.289 293 I HN 0.425 nan 8.210 nan 0.000 0.438 294 P HA 0.366 nan 4.420 nan 0.000 0.287 294 P C -0.504 176.805 177.300 0.014 0.000 1.281 294 P CA -0.433 62.695 63.100 0.046 0.000 0.781 294 P CB 0.677 32.395 31.700 0.030 0.000 0.903 295 L N 3.254 124.479 121.223 0.002 0.000 2.361 295 L HA 0.181 4.523 4.340 0.004 0.000 0.278 295 L C 1.428 178.272 176.870 -0.044 0.000 1.113 295 L CA -0.272 54.530 54.840 -0.063 0.000 0.849 295 L CB 0.238 42.218 42.059 -0.132 0.000 1.155 295 L HN 0.462 nan 8.230 nan 0.000 0.452 296 T N -1.004 113.520 114.554 -0.050 0.000 2.748 296 T HA 0.053 4.406 4.350 0.004 0.000 0.304 296 T C 1.089 175.764 174.700 -0.042 0.000 1.041 296 T CA -0.653 61.425 62.100 -0.037 0.000 1.033 296 T CB 1.176 70.022 68.868 -0.036 0.000 0.995 296 T HN 0.532 nan 8.240 nan 0.000 0.536 297 E N 0.737 120.919 120.200 -0.031 0.000 2.077 297 E HA -0.125 4.228 4.350 0.004 0.000 0.193 297 E C 2.080 178.657 176.600 -0.039 0.000 0.989 297 E CA 1.343 57.725 56.400 -0.030 0.000 0.800 297 E CB -0.217 29.471 29.700 -0.020 0.000 0.746 297 E HN 0.734 nan 8.360 nan 0.000 0.452 298 E N 1.206 121.383 120.200 -0.039 0.000 2.023 298 E HA -0.168 4.184 4.350 0.004 0.000 0.196 298 E C 2.023 178.587 176.600 -0.060 0.000 1.003 298 E CA 1.470 57.844 56.400 -0.044 0.000 0.809 298 E CB -0.577 29.099 29.700 -0.040 0.000 0.755 298 E HN 0.271 nan 8.360 nan 0.000 0.449 299 A N 1.437 124.212 122.820 -0.076 0.000 1.927 299 A HA -0.306 4.017 4.320 0.004 0.000 0.220 299 A C 2.029 179.540 177.584 -0.122 0.000 1.185 299 A CA 1.917 53.888 52.037 -0.111 0.000 0.639 299 A CB -0.583 18.334 19.000 -0.137 0.000 0.820 299 A HN 0.157 nan 8.150 nan 0.000 0.451 300 E N -0.651 119.490 120.200 -0.099 0.000 2.049 300 E HA -0.230 4.123 4.350 0.004 0.000 0.198 300 E C 2.038 178.599 176.600 -0.066 0.000 1.007 300 E CA 1.523 57.873 56.400 -0.083 0.000 0.809 300 E CB -0.645 29.025 29.700 -0.049 0.000 0.749 300 E HN 0.555 nan 8.360 nan 0.000 0.450 301 L N 1.632 122.823 121.223 -0.053 0.000 1.989 301 L HA -0.199 4.144 4.340 0.004 0.000 0.211 301 L C 2.437 179.276 176.870 -0.050 0.000 1.071 301 L CA 2.256 57.070 54.840 -0.043 0.000 0.749 301 L CB -0.612 41.426 42.059 -0.035 0.000 0.890 301 L HN 0.132 nan 8.230 nan 0.000 0.431 302 E N -0.621 119.543 120.200 -0.060 0.000 2.097 302 E HA -0.285 4.068 4.350 0.004 0.000 0.196 302 E C 2.314 178.871 176.600 -0.071 0.000 1.000 302 E CA 1.786 58.148 56.400 -0.063 0.000 0.804 302 E CB -0.329 29.329 29.700 -0.070 0.000 0.740 302 E HN 0.605 nan 8.360 nan 0.000 0.454 303 L N -0.123 121.044 121.223 -0.092 0.000 2.141 303 L HA -0.116 4.227 4.340 0.004 0.000 0.209 303 L C 2.391 179.227 176.870 -0.058 0.000 1.094 303 L CA 1.081 55.863 54.840 -0.097 0.000 0.763 303 L CB -0.289 41.680 42.059 -0.150 0.000 0.908 303 L HN 0.270 nan 8.230 nan 0.000 0.437 304 A N -0.629 122.162 122.820 -0.049 0.000 1.930 304 A HA -0.169 4.153 4.320 0.004 0.000 0.215 304 A C 2.037 179.600 177.584 -0.035 0.000 1.176 304 A CA 1.067 53.085 52.037 -0.032 0.000 0.632 304 A CB -0.277 18.708 19.000 -0.024 0.000 0.819 304 A HN 0.445 nan 8.150 nan 0.000 0.445 305 E N 0.214 120.390 120.200 -0.039 0.000 2.077 305 E HA -0.177 4.175 4.350 0.004 0.000 0.193 305 E C 1.645 178.213 176.600 -0.053 0.000 0.989 305 E CA 1.130 57.506 56.400 -0.041 0.000 0.800 305 E CB -0.228 29.449 29.700 -0.038 0.000 0.746 305 E HN 0.527 nan 8.360 nan 0.000 0.452 306 N N 1.001 119.669 118.700 -0.054 0.000 2.104 306 N HA -0.147 4.596 4.740 0.004 0.000 0.190 306 N C 1.732 177.196 175.510 -0.076 0.000 1.024 306 N CA 0.991 54.002 53.050 -0.064 0.000 0.853 306 N CB -0.268 38.193 38.487 -0.043 0.000 1.008 306 N HN 0.149 nan 8.380 nan 0.000 0.424 307 R N 0.552 121.021 120.500 -0.052 0.000 2.081 307 R HA -0.092 4.251 4.340 0.004 0.000 0.235 307 R C 1.960 178.222 176.300 -0.064 0.000 1.131 307 R CA 1.014 57.086 56.100 -0.046 0.000 0.960 307 R CB -0.154 30.133 30.300 -0.021 0.000 0.856 307 R HN 0.173 nan 8.270 nan 0.000 0.436 308 E N 1.098 121.264 120.200 -0.057 0.000 2.077 308 E HA -0.135 4.218 4.350 0.004 0.000 0.193 308 E C 1.739 178.288 176.600 -0.085 0.000 0.989 308 E CA 1.201 57.569 56.400 -0.052 0.000 0.800 308 E CB -0.135 29.543 29.700 -0.036 0.000 0.746 308 E HN 0.248 nan 8.360 nan 0.000 0.452 309 I N 0.005 120.499 120.570 -0.126 0.000 2.286 309 I HA -0.251 3.922 4.170 0.004 0.000 0.248 309 I C 1.937 177.832 176.117 -0.371 0.000 1.115 309 I CA 0.848 62.022 61.300 -0.209 0.000 1.392 309 I CB -0.107 37.757 38.000 -0.226 0.000 1.065 309 I HN 0.137 nan 8.210 nan 0.000 0.418 310 L N 0.120 121.146 121.223 -0.330 0.000 2.478 310 L HA -0.101 4.242 4.340 0.004 0.000 0.223 310 L C 2.134 178.916 176.870 -0.147 0.000 1.140 310 L CA 0.647 55.288 54.840 -0.331 0.000 0.842 310 L CB -0.449 41.500 42.059 -0.184 0.000 0.953 310 L HN 0.151 nan 8.230 nan 0.000 0.452 311 K N 0.265 120.609 120.400 -0.094 0.000 2.360 311 K HA -0.045 4.277 4.320 0.004 0.000 0.201 311 K C 0.098 176.706 176.600 0.013 0.000 1.046 311 K CA 0.806 57.077 56.287 -0.028 0.000 0.945 311 K CB 0.139 32.630 32.500 -0.014 0.000 0.750 311 K HN 0.427 nan 8.250 nan 0.000 0.464 312 E N -0.418 119.796 120.200 0.024 0.000 2.393 312 E HA 0.284 4.636 4.350 0.004 0.000 0.273 312 E C -2.726 173.992 176.600 0.196 0.000 0.918 312 E CA -2.372 54.088 56.400 0.100 0.000 0.773 312 E CB 1.948 31.717 29.700 0.115 0.000 1.275 312 E HN -0.184 nan 8.360 nan 0.000 0.451 313 P HA 0.009 nan 4.420 nan 0.000 0.272 313 P C -0.655 176.786 177.300 0.235 0.000 1.223 313 P CA -0.354 62.895 63.100 0.248 0.000 0.784 313 P CB 0.517 32.317 31.700 0.166 0.000 0.923 314 V N 3.830 123.818 119.914 0.123 0.000 2.655 314 V HA -0.019 4.104 4.120 0.004 0.000 0.300 314 V C 0.451 176.559 176.094 0.023 0.000 1.044 314 V CA 0.199 62.465 62.300 -0.057 0.000 1.095 314 V CB -0.548 31.009 31.823 -0.444 0.000 0.952 314 V HN 0.508 nan 8.190 nan 0.000 0.485 315 H N 4.575 123.644 119.070 -0.001 0.000 2.822 315 H HA 0.352 4.911 4.556 0.004 0.000 0.373 315 H C 1.390 176.669 175.328 -0.082 0.000 1.223 315 H CA 0.211 56.242 56.048 -0.028 0.000 1.436 315 H CB 0.473 30.243 29.762 0.014 0.000 1.439 315 H HN 1.070 nan 8.280 nan 0.000 0.618 316 G N 0.484 109.288 108.800 0.007 0.000 2.205 316 G HA2 -0.302 3.660 3.960 0.004 0.000 0.261 316 G HA3 -0.302 3.660 3.960 0.004 0.000 0.261 316 G C 0.108 174.863 174.900 -0.241 0.000 0.980 316 G CA 0.259 45.327 45.100 -0.053 0.000 0.632 316 G HN 0.498 nan 8.290 nan 0.000 0.533 317 V N 1.208 120.919 119.914 -0.337 0.000 2.455 317 V HA 0.609 4.732 4.120 0.004 0.000 0.273 317 V C 0.005 175.815 176.094 -0.474 0.000 1.045 317 V CA -0.159 61.984 62.300 -0.261 0.000 0.976 317 V CB 0.295 32.051 31.823 -0.111 0.000 0.993 317 V HN 0.261 nan 8.190 nan 0.000 0.475 318 Y N 3.029 123.378 120.300 0.081 0.000 2.553 318 Y HA 0.459 5.012 4.550 0.005 0.000 0.347 318 Y C -0.393 175.575 175.900 0.112 0.000 1.019 318 Y CA -1.307 56.861 58.100 0.113 0.000 1.032 318 Y CB 1.648 40.158 38.460 0.083 0.000 1.284 318 Y HN 0.613 nan 8.280 nan 0.000 0.466 319 Y N 2.498 122.917 120.300 0.199 0.000 2.335 319 Y HA 0.323 4.876 4.550 0.004 0.000 0.331 319 Y C -0.450 175.460 175.900 0.016 0.000 1.094 319 Y CA -0.403 57.718 58.100 0.035 0.000 1.253 319 Y CB 0.644 39.131 38.460 0.045 0.000 1.203 319 Y HN 0.575 nan 8.280 nan 0.000 0.508 320 D N 7.973 127.973 120.400 -0.667 0.000 2.303 320 D HA 0.294 4.936 4.640 0.004 0.000 0.236 320 D C -2.286 173.488 176.300 -0.877 0.000 1.068 320 D CA -2.602 51.078 54.000 -0.533 0.000 0.830 320 D CB 2.236 42.849 40.800 -0.311 0.000 1.109 320 D HN 0.365 nan 8.370 nan 0.000 0.496 321 P HA -0.029 nan 4.420 nan 0.000 0.233 321 P C 0.913 178.100 177.300 -0.189 0.000 1.167 321 P CA 0.599 63.548 63.100 -0.251 0.000 0.770 321 P CB 0.243 31.968 31.700 0.042 0.000 0.837 322 S N -2.241 113.346 115.700 -0.188 0.000 2.605 322 S HA 0.173 4.645 4.470 0.004 0.000 0.217 322 S C 0.607 175.119 174.600 -0.146 0.000 0.958 322 S CA -0.155 57.971 58.200 -0.124 0.000 0.919 322 S CB -0.531 62.615 63.200 -0.089 0.000 0.780 322 S HN 0.023 nan 8.310 nan 0.000 0.507 323 K N 1.099 121.361 120.400 -0.230 0.000 2.281 323 K HA 0.464 4.787 4.320 0.004 0.000 0.242 323 K C -1.223 175.238 176.600 -0.232 0.000 0.971 323 K CA -0.922 55.234 56.287 -0.219 0.000 0.834 323 K CB 0.855 33.205 32.500 -0.250 0.000 1.181 323 K HN 0.084 nan 8.250 nan 0.000 0.435 324 D N 1.181 121.468 120.400 -0.188 0.000 2.339 324 D HA 0.127 4.770 4.640 0.004 0.000 0.245 324 D C -0.515 175.627 176.300 -0.265 0.000 1.115 324 D CA -0.242 53.645 54.000 -0.189 0.000 0.917 324 D CB 0.836 41.544 40.800 -0.154 0.000 1.192 324 D HN 0.024 nan 8.370 nan 0.000 0.428 325 L N 2.032 123.088 121.223 -0.278 0.000 2.307 325 L HA 0.422 4.765 4.340 0.004 0.000 0.282 325 L C -0.224 176.391 176.870 -0.426 0.000 1.051 325 L CA -0.281 54.335 54.840 -0.374 0.000 0.804 325 L CB 0.954 42.799 42.059 -0.356 0.000 1.197 325 L HN 0.265 nan 8.230 nan 0.000 0.431 326 I N 3.198 123.420 120.570 -0.579 0.000 2.509 326 I HA 0.658 4.831 4.170 0.004 0.000 0.293 326 I C -0.397 175.270 176.117 -0.751 0.000 1.020 326 I CA -0.685 60.191 61.300 -0.707 0.000 1.088 326 I CB 1.993 39.424 38.000 -0.948 0.000 1.267 326 I HN 0.665 nan 8.210 nan 0.000 0.430 327 A N 5.498 127.921 122.820 -0.662 0.000 2.335 327 A HA 0.601 4.924 4.320 0.004 0.000 0.304 327 A C -0.800 176.614 177.584 -0.283 0.000 1.118 327 A CA -0.476 51.232 52.037 -0.549 0.000 0.757 327 A CB 1.208 19.590 19.000 -1.029 0.000 1.188 327 A HN 0.753 nan 8.150 nan 0.000 0.460 328 E N 2.313 122.487 120.200 -0.042 0.000 2.195 328 E HA 0.715 5.068 4.350 0.004 0.000 0.271 328 E C -1.397 175.292 176.600 0.148 0.000 0.923 328 E CA -0.518 55.930 56.400 0.079 0.000 0.790 328 E CB 1.324 31.122 29.700 0.164 0.000 1.155 328 E HN 0.645 nan 8.360 nan 0.000 0.402 329 I N 2.877 123.546 120.570 0.165 0.000 2.582 329 I HA 0.245 4.417 4.170 0.004 0.000 0.292 329 I C -0.991 175.253 176.117 0.211 0.000 1.066 329 I CA -0.878 60.559 61.300 0.228 0.000 1.053 329 I CB 2.099 40.251 38.000 0.255 0.000 1.241 329 I HN 0.416 nan 8.210 nan 0.000 0.421 330 Q N 4.150 124.074 119.800 0.206 0.000 2.345 330 Q HA 0.413 4.756 4.340 0.004 0.000 0.268 330 Q C -0.732 175.316 176.000 0.081 0.000 1.054 330 Q CA -0.848 55.036 55.803 0.135 0.000 0.835 330 Q CB 2.365 31.157 28.738 0.090 0.000 1.339 330 Q HN 0.346 nan 8.270 nan 0.000 0.447 331 K N 2.019 122.365 120.400 -0.089 0.000 2.263 331 K HA 0.109 4.432 4.320 0.004 0.000 0.282 331 K C 0.127 176.503 176.600 -0.374 0.000 1.089 331 K CA -0.097 55.869 56.287 -0.535 0.000 0.907 331 K CB 0.614 32.748 32.500 -0.611 0.000 1.148 331 K HN 0.534 nan 8.250 nan 0.000 0.470 332 Q N 2.384 121.957 119.800 -0.379 0.000 2.269 332 Q HA 0.090 4.433 4.340 0.004 0.000 0.201 332 Q C 0.698 176.564 176.000 -0.222 0.000 0.946 332 Q CA 0.992 56.667 55.803 -0.212 0.000 0.877 332 Q CB 0.417 29.082 28.738 -0.122 0.000 0.963 332 Q HN 0.995 nan 8.270 nan 0.000 0.472 333 G N 0.305 108.906 108.800 -0.332 0.000 2.541 333 G HA2 -0.167 3.795 3.960 0.004 0.000 0.686 333 G HA3 -0.167 3.795 3.960 0.004 0.000 0.686 333 G C -0.677 174.130 174.900 -0.156 0.000 1.286 333 G CA -0.383 44.583 45.100 -0.224 0.000 0.894 333 G HN 0.060 nan 8.290 nan 0.000 0.575 334 Q N -1.587 118.160 119.800 -0.088 0.000 2.436 334 Q HA -0.245 4.097 4.340 0.004 0.000 0.264 334 Q C 1.795 177.789 176.000 -0.010 0.000 1.093 334 Q CA 2.955 58.736 55.803 -0.036 0.000 0.994 334 Q CB -1.823 26.895 28.738 -0.032 0.000 1.434 334 Q HN 2.960 nan 8.270 nan 0.000 0.520 335 G N -0.962 107.831 108.800 -0.011 0.000 2.159 335 G HA2 -0.322 3.641 3.960 0.004 0.000 0.256 335 G HA3 -0.322 3.641 3.960 0.004 0.000 0.256 335 G C -0.016 174.969 174.900 0.142 0.000 0.977 335 G CA 0.640 45.810 45.100 0.118 0.000 0.652 335 G HN 0.391 nan 8.290 nan 0.000 0.531 336 Q N -1.216 118.552 119.800 -0.053 0.000 2.245 336 Q HA 0.682 5.024 4.340 0.004 0.000 0.256 336 Q C -0.792 175.128 176.000 -0.133 0.000 0.942 336 Q CA -0.347 55.477 55.803 0.035 0.000 0.896 336 Q CB 1.096 29.840 28.738 0.010 0.000 1.272 336 Q HN 0.402 nan 8.270 nan 0.000 0.442 337 W N 1.185 122.588 121.300 0.171 0.000 2.647 337 W HA 0.399 5.061 4.660 0.004 0.000 0.328 337 W C -0.526 176.135 176.519 0.237 0.000 1.018 337 W CA -0.748 56.715 57.345 0.196 0.000 1.245 337 W CB 1.332 30.932 29.460 0.233 0.000 1.356 337 W HN 0.520 nan 8.180 nan 0.000 0.443 338 T N 0.162 114.910 114.554 0.323 0.000 2.922 338 T HA 0.789 5.142 4.350 0.004 0.000 0.285 338 T C -0.885 173.978 174.700 0.272 0.000 1.005 338 T CA -0.423 61.817 62.100 0.233 0.000 1.061 338 T CB 1.556 70.472 68.868 0.079 0.000 1.007 338 T HN 0.418 nan 8.240 nan 0.000 0.502 339 Y N -1.005 119.298 120.300 0.005 0.000 2.609 339 Y HA 0.759 5.311 4.550 0.004 0.000 0.336 339 Y C -1.625 174.222 175.900 -0.088 0.000 1.129 339 Y CA -1.493 56.593 58.100 -0.024 0.000 1.040 339 Y CB 1.333 39.826 38.460 0.055 0.000 1.310 339 Y HN 0.622 nan 8.280 nan 0.000 0.460 340 Q N 2.199 122.016 119.800 0.029 0.000 2.345 340 Q HA 0.691 5.034 4.340 0.004 0.000 0.275 340 Q C -1.561 174.534 176.000 0.160 0.000 1.063 340 Q CA -0.575 55.243 55.803 0.024 0.000 0.819 340 Q CB 3.301 32.046 28.738 0.012 0.000 1.356 340 Q HN 0.759 nan 8.270 nan 0.000 0.418 341 I N 3.198 123.856 120.570 0.147 0.000 2.433 341 I HA 0.655 4.828 4.170 0.004 0.000 0.292 341 I C -1.048 175.105 176.117 0.059 0.000 1.001 341 I CA -1.003 60.300 61.300 0.005 0.000 1.119 341 I CB 0.832 38.864 38.000 0.053 0.000 1.289 341 I HN 0.694 nan 8.210 nan 0.000 0.438 342 Y N 2.981 123.188 120.300 -0.155 0.000 2.750 342 Y HA 0.432 4.985 4.550 0.004 0.000 0.335 342 Y C -0.481 175.301 175.900 -0.196 0.000 1.252 342 Y CA -0.887 57.120 58.100 -0.155 0.000 1.064 342 Y CB 1.010 39.399 38.460 -0.118 0.000 1.321 342 Y HN 0.448 nan 8.280 nan 0.000 0.451 343 Q N -0.384 119.420 119.800 0.007 0.000 2.471 343 Q HA 0.272 4.615 4.340 0.004 0.000 0.259 343 Q C -0.655 175.386 176.000 0.068 0.000 0.850 343 Q CA 0.067 55.813 55.803 -0.096 0.000 0.981 343 Q CB 1.217 29.842 28.738 -0.189 0.000 1.180 343 Q HN 0.555 nan 8.270 nan 0.000 0.571 344 E N 1.291 121.571 120.200 0.134 0.000 2.227 344 E HA 0.381 4.733 4.350 0.004 0.000 0.268 344 E C -2.593 174.012 176.600 0.008 0.000 0.907 344 E CA -2.407 54.038 56.400 0.075 0.000 0.786 344 E CB 1.446 31.154 29.700 0.013 0.000 1.191 344 E HN -0.106 nan 8.360 nan 0.000 0.411 345 P HA -0.011 nan 4.420 nan 0.000 0.265 345 P C -0.364 176.748 177.300 -0.314 0.000 1.187 345 P CA 0.332 63.170 63.100 -0.437 0.000 0.766 345 P CB 0.014 31.581 31.700 -0.221 0.000 0.820 346 F N 0.014 119.713 119.950 -0.418 0.000 3.021 346 F HA -0.270 4.259 4.527 0.004 0.000 0.294 346 F C 0.513 176.160 175.800 -0.255 0.000 0.761 346 F CA 0.989 58.778 58.000 -0.351 0.000 1.102 346 F CB -2.032 36.723 39.000 -0.408 0.000 1.380 346 F HN 0.352 nan 8.300 nan 0.000 0.387 347 K N 0.999 121.336 120.400 -0.105 0.000 2.602 347 K HA 0.242 4.564 4.320 0.004 0.000 0.201 347 K C -0.250 176.360 176.600 0.017 0.000 1.070 347 K CA -0.537 55.727 56.287 -0.039 0.000 1.026 347 K CB 0.355 32.842 32.500 -0.023 0.000 1.534 347 K HN 0.026 nan 8.250 nan 0.000 0.560 348 N N 2.140 120.865 118.700 0.041 0.000 2.497 348 N HA 0.043 4.786 4.740 0.004 0.000 0.268 348 N C 0.864 176.449 175.510 0.123 0.000 1.171 348 N CA 0.121 53.242 53.050 0.118 0.000 0.948 348 N CB 1.090 39.669 38.487 0.153 0.000 1.069 348 N HN 0.327 nan 8.380 nan 0.000 0.460 349 L N 0.988 122.301 121.223 0.150 0.000 2.307 349 L HA 0.112 4.455 4.340 0.004 0.000 0.211 349 L C 0.441 177.470 176.870 0.265 0.000 1.099 349 L CA 0.908 55.871 54.840 0.205 0.000 0.816 349 L CB 0.054 42.220 42.059 0.179 0.000 0.952 349 L HN 0.423 nan 8.230 nan 0.000 0.455 350 K N -0.947 119.586 120.400 0.222 0.000 2.598 350 K HA 0.384 4.706 4.320 0.004 0.000 0.271 350 K C -1.088 175.553 176.600 0.069 0.000 0.947 350 K CA -0.330 56.068 56.287 0.186 0.000 0.854 350 K CB 1.968 34.627 32.500 0.265 0.000 1.401 350 K HN -0.052 nan 8.250 nan 0.000 0.415 351 T N -0.990 113.539 114.554 -0.042 0.000 2.916 351 T HA 0.908 5.260 4.350 0.004 0.000 0.305 351 T C -0.300 174.127 174.700 -0.456 0.000 1.119 351 T CA -0.523 61.413 62.100 -0.275 0.000 1.008 351 T CB 1.953 70.777 68.868 -0.073 0.000 1.129 351 T HN 0.680 nan 8.240 nan 0.000 0.480 352 G N 0.668 108.893 108.800 -0.957 0.000 2.600 352 G HA2 0.630 4.592 3.960 0.004 0.000 0.293 352 G HA3 0.630 4.592 3.960 0.004 0.000 0.293 352 G C -2.076 172.659 174.900 -0.275 0.000 1.408 352 G CA -1.004 43.739 45.100 -0.595 0.000 0.782 352 G HN 0.802 nan 8.290 nan 0.000 0.482 353 K N -0.213 120.273 120.400 0.143 0.000 2.507 353 K HA 0.514 4.836 4.320 0.004 0.000 0.252 353 K C -2.096 174.746 176.600 0.402 0.000 0.943 353 K CA -0.799 55.651 56.287 0.272 0.000 0.808 353 K CB 2.186 34.775 32.500 0.148 0.000 1.142 353 K HN 0.553 nan 8.250 nan 0.000 0.426 354 Y N 2.673 123.176 120.300 0.339 0.000 2.352 354 Y HA 0.582 5.135 4.550 0.004 0.000 0.339 354 Y C -1.047 175.020 175.900 0.278 0.000 0.992 354 Y CA -0.472 57.787 58.100 0.264 0.000 1.100 354 Y CB 1.637 40.214 38.460 0.195 0.000 1.192 354 Y HN 0.667 nan 8.280 nan 0.000 0.458 355 A N 6.792 129.466 122.820 -0.242 0.000 2.325 355 A HA 0.569 4.892 4.320 0.004 0.000 0.333 355 A C -0.580 176.836 177.584 -0.280 0.000 1.155 355 A CA -1.075 50.892 52.037 -0.115 0.000 0.814 355 A CB 0.753 19.715 19.000 -0.063 0.000 1.206 355 A HN 0.921 nan 8.150 nan 0.000 0.482 356 R N 1.594 122.109 120.500 0.025 0.000 2.585 356 R HA 0.277 4.619 4.340 0.004 0.000 0.275 356 R C 0.003 176.284 176.300 -0.031 0.000 1.018 356 R CA 0.334 56.469 56.100 0.058 0.000 1.072 356 R CB 0.072 30.470 30.300 0.162 0.000 0.953 356 R HN 0.815 nan 8.270 nan 0.000 0.419 357 M N 2.362 121.950 119.600 -0.020 0.000 2.705 357 M HA 0.398 4.881 4.480 0.004 0.000 0.311 357 M C -0.224 176.100 176.300 0.040 0.000 1.214 357 M CA -1.003 54.289 55.300 -0.013 0.000 0.920 357 M CB 1.310 33.896 32.600 -0.024 0.000 1.687 357 M HN 0.515 nan 8.290 nan 0.000 0.481 358 R N 1.041 121.560 120.500 0.031 0.000 2.695 358 R HA 0.027 4.370 4.340 0.004 0.000 0.304 358 R C 0.646 177.005 176.300 0.098 0.000 0.836 358 R CA 2.025 58.153 56.100 0.046 0.000 1.135 358 R CB -0.854 29.459 30.300 0.022 0.000 0.882 358 R HN 1.151 nan 8.270 nan 0.000 0.413 359 G N 2.169 111.096 108.800 0.210 0.000 2.165 359 G HA2 -0.207 3.756 3.960 0.004 0.000 0.226 359 G HA3 -0.207 3.756 3.960 0.004 0.000 0.226 359 G C 0.204 175.179 174.900 0.125 0.000 1.035 359 G CA 0.017 45.290 45.100 0.288 0.000 0.744 359 G HN 0.876 nan 8.290 nan 0.000 0.501 360 A N -0.047 122.861 122.820 0.147 0.000 2.600 360 A HA 0.469 4.792 4.320 0.004 0.000 0.252 360 A C 1.528 179.077 177.584 -0.059 0.000 1.200 360 A CA 0.992 53.006 52.037 -0.038 0.000 0.981 360 A CB -0.266 18.734 19.000 -0.001 0.000 1.207 360 A HN 1.125 nan 8.150 nan 0.000 0.577 361 H N 0.823 119.898 119.070 0.009 0.000 2.554 361 H HA -0.071 4.488 4.556 0.004 0.000 0.292 361 H C 0.194 175.529 175.328 0.011 0.000 1.066 361 H CA 1.519 57.577 56.048 0.015 0.000 1.206 361 H CB -1.059 28.708 29.762 0.008 0.000 1.351 361 H HN 0.366 nan 8.280 nan 0.000 0.598 362 T N -2.101 112.334 114.554 -0.197 0.000 3.684 362 T HA 0.080 4.432 4.350 0.004 0.000 0.317 362 T C -0.025 174.597 174.700 -0.130 0.000 0.922 362 T CA -0.633 61.382 62.100 -0.141 0.000 0.999 362 T CB -0.161 68.593 68.868 -0.191 0.000 1.204 362 T HN 0.235 nan 8.240 nan 0.000 0.534 363 N N 1.315 119.950 118.700 -0.109 0.000 2.653 363 N HA 0.208 4.951 4.740 0.004 0.000 0.261 363 N C -0.480 174.995 175.510 -0.060 0.000 1.216 363 N CA -0.237 52.737 53.050 -0.127 0.000 0.784 363 N CB 1.600 39.958 38.487 -0.216 0.000 1.327 363 N HN -0.134 nan 8.380 nan 0.000 0.539 364 D N 1.413 121.842 120.400 0.049 0.000 2.104 364 D HA -0.128 4.515 4.640 0.004 0.000 0.194 364 D C 1.882 178.217 176.300 0.057 0.000 0.994 364 D CA 1.174 55.301 54.000 0.213 0.000 0.830 364 D CB 0.340 41.326 40.800 0.310 0.000 0.959 364 D HN 0.316 nan 8.370 nan 0.000 0.452 365 V N 0.944 120.863 119.914 0.007 0.000 2.282 365 V HA -0.286 3.837 4.120 0.004 0.000 0.249 365 V C 2.466 178.432 176.094 -0.213 0.000 1.057 365 V CA 1.922 64.231 62.300 0.015 0.000 1.032 365 V CB -0.459 31.419 31.823 0.092 0.000 0.645 365 V HN 0.214 nan 8.190 nan 0.000 0.447 366 K N -0.501 119.552 120.400 -0.579 0.000 2.097 366 K HA -0.247 4.075 4.320 0.004 0.000 0.206 366 K C 2.252 178.631 176.600 -0.368 0.000 1.049 366 K CA 1.769 57.536 56.287 -0.866 0.000 0.933 366 K CB -0.119 31.790 32.500 -0.985 0.000 0.717 366 K HN 0.555 nan 8.250 nan 0.000 0.442 367 Q N 0.341 119.980 119.800 -0.269 0.000 2.119 367 Q HA -0.101 4.241 4.340 0.004 0.000 0.201 367 Q C 2.177 177.840 176.000 -0.562 0.000 0.972 367 Q CA 1.083 56.725 55.803 -0.267 0.000 0.847 367 Q CB 0.008 28.662 28.738 -0.139 0.000 0.903 367 Q HN 0.347 nan 8.270 nan 0.000 0.433 368 L N 0.681 121.526 121.223 -0.630 0.000 2.056 368 L HA -0.158 4.184 4.340 0.004 0.000 0.207 368 L C 2.509 179.264 176.870 -0.191 0.000 1.078 368 L CA 1.865 56.349 54.840 -0.593 0.000 0.749 368 L CB -0.662 41.207 42.059 -0.317 0.000 0.901 368 L HN 0.466 nan 8.230 nan 0.000 0.433 369 T N -3.862 110.731 114.554 0.065 0.000 2.867 369 T HA -0.188 4.164 4.350 0.004 0.000 0.268 369 T C 1.525 176.232 174.700 0.013 0.000 1.057 369 T CA 1.112 63.376 62.100 0.272 0.000 1.136 369 T CB -0.263 68.815 68.868 0.349 0.000 0.874 369 T HN 0.402 nan 8.240 nan 0.000 0.466 370 E N 1.486 121.599 120.200 -0.145 0.000 2.072 370 E HA 0.095 4.448 4.350 0.004 0.000 0.190 370 E C 2.665 178.959 176.600 -0.511 0.000 0.982 370 E CA 0.859 57.131 56.400 -0.214 0.000 0.803 370 E CB -0.317 29.357 29.700 -0.044 0.000 0.755 370 E HN 0.667 nan 8.360 nan 0.000 0.453 371 A N 1.068 123.436 122.820 -0.753 0.000 1.902 371 A HA -0.138 4.185 4.320 0.004 0.000 0.217 371 A C 2.511 179.791 177.584 -0.506 0.000 1.181 371 A CA 1.101 52.578 52.037 -0.933 0.000 0.623 371 A CB -0.696 17.841 19.000 -0.771 0.000 0.818 371 A HN 0.100 nan 8.150 nan 0.000 0.443 372 V N 0.088 119.786 119.914 -0.360 0.000 2.255 372 V HA -0.358 3.765 4.120 0.004 0.000 0.247 372 V C 2.690 178.702 176.094 -0.138 0.000 1.051 372 V CA 2.405 64.466 62.300 -0.397 0.000 1.018 372 V CB -1.034 30.562 31.823 -0.379 0.000 0.641 372 V HN 0.661 nan 8.190 nan 0.000 0.445 373 Q N -0.215 119.544 119.800 -0.068 0.000 2.061 373 Q HA -0.286 4.057 4.340 0.004 0.000 0.204 373 Q C 2.394 178.452 176.000 0.097 0.000 0.984 373 Q CA 2.035 57.880 55.803 0.070 0.000 0.846 373 Q CB -0.313 28.249 28.738 -0.294 0.000 0.902 373 Q HN 0.572 nan 8.270 nan 0.000 0.421 374 K N 0.827 121.171 120.400 -0.093 0.000 2.063 374 K HA -0.175 4.148 4.320 0.004 0.000 0.208 374 K C 1.945 178.452 176.600 -0.154 0.000 1.048 374 K CA 1.309 57.536 56.287 -0.099 0.000 0.928 374 K CB -0.078 32.307 32.500 -0.191 0.000 0.713 374 K HN 0.165 nan 8.250 nan 0.000 0.442 375 I N 0.314 120.757 120.570 -0.211 0.000 2.286 375 I HA -0.221 3.952 4.170 0.004 0.000 0.245 375 I C 2.105 178.193 176.117 -0.049 0.000 1.104 375 I CA 1.193 62.367 61.300 -0.210 0.000 1.397 375 I CB -0.339 37.557 38.000 -0.173 0.000 1.072 375 I HN 0.209 nan 8.210 nan 0.000 0.417 376 T N 0.191 114.807 114.554 0.103 0.000 2.788 376 T HA -0.155 4.198 4.350 0.004 0.000 0.268 376 T C 1.905 176.438 174.700 -0.279 0.000 1.044 376 T CA 1.982 64.061 62.100 -0.035 0.000 1.139 376 T CB -0.340 68.453 68.868 -0.125 0.000 0.867 376 T HN 0.377 nan 8.240 nan 0.000 0.454 377 T N 1.652 116.128 114.554 -0.130 0.000 2.684 377 T HA -0.141 4.211 4.350 0.004 0.000 0.267 377 T C 1.883 176.471 174.700 -0.188 0.000 1.036 377 T CA 1.469 63.547 62.100 -0.036 0.000 1.148 377 T CB -0.290 68.700 68.868 0.203 0.000 0.863 377 T HN 0.549 nan 8.240 nan 0.000 0.436 378 E N 0.788 120.786 120.200 -0.337 0.000 2.085 378 E HA -0.150 4.202 4.350 0.004 0.000 0.194 378 E C 2.296 178.607 176.600 -0.480 0.000 0.994 378 E CA 1.346 57.313 56.400 -0.723 0.000 0.801 378 E CB -0.087 29.001 29.700 -1.020 0.000 0.743 378 E HN 0.383 nan 8.360 nan 0.000 0.453 379 S N 0.541 116.082 115.700 -0.265 0.000 2.382 379 S HA -0.137 4.336 4.470 0.004 0.000 0.228 379 S C 1.955 176.440 174.600 -0.192 0.000 1.027 379 S CA 1.059 59.233 58.200 -0.043 0.000 0.991 379 S CB -0.213 63.002 63.200 0.025 0.000 0.823 379 S HN 0.301 nan 8.310 nan 0.000 0.469 380 I N 1.035 121.390 120.570 -0.358 0.000 2.142 380 I HA -0.157 4.016 4.170 0.004 0.000 0.240 380 I C 2.237 178.139 176.117 -0.359 0.000 1.078 380 I CA 0.980 61.990 61.300 -0.484 0.000 1.343 380 I CB -0.524 37.060 38.000 -0.694 0.000 1.046 380 I HN 0.146 nan 8.210 nan 0.000 0.405 381 V N 1.244 120.980 119.914 -0.298 0.000 2.332 381 V HA -0.298 3.825 4.120 0.004 0.000 0.248 381 V C 2.223 178.268 176.094 -0.081 0.000 1.055 381 V CA 2.033 64.271 62.300 -0.103 0.000 1.038 381 V CB -0.367 31.569 31.823 0.188 0.000 0.651 381 V HN 0.334 nan 8.190 nan 0.000 0.450 382 I N -1.958 118.429 120.570 -0.305 0.000 2.339 382 I HA -0.133 4.040 4.170 0.004 0.000 0.245 382 I C 2.034 177.677 176.117 -0.790 0.000 1.096 382 I CA 1.407 62.322 61.300 -0.642 0.000 1.408 382 I CB -0.223 36.961 38.000 -1.361 0.000 1.092 382 I HN 0.380 nan 8.210 nan 0.000 0.423 383 W N 0.193 121.219 121.300 -0.456 0.000 2.998 383 W HA 0.383 5.046 4.660 0.004 0.000 0.336 383 W C 1.327 177.312 176.519 -0.890 0.000 1.112 383 W CA 0.565 57.491 57.345 -0.699 0.000 1.682 383 W CB -0.182 28.880 29.460 -0.664 0.000 1.065 383 W HN 0.310 nan 8.180 nan 0.000 0.570 384 G N 2.525 110.861 108.800 -0.773 0.000 2.147 384 G HA2 -0.291 3.672 3.960 0.004 0.000 0.244 384 G HA3 -0.291 3.672 3.960 0.004 0.000 0.244 384 G C 0.138 174.923 174.900 -0.191 0.000 1.005 384 G CA 0.873 45.659 45.100 -0.523 0.000 0.713 384 G HN 0.349 nan 8.290 nan 0.000 0.515 385 K N -1.524 118.744 120.400 -0.220 0.000 2.548 385 K HA 0.759 5.082 4.320 0.004 0.000 0.282 385 K C -0.453 176.021 176.600 -0.211 0.000 1.006 385 K CA -0.467 55.740 56.287 -0.133 0.000 0.892 385 K CB 1.102 33.606 32.500 0.006 0.000 1.499 385 K HN 0.497 nan 8.250 nan 0.000 0.433 386 T N -0.785 113.682 114.554 -0.145 0.000 2.859 386 T HA 0.530 4.882 4.350 0.004 0.000 0.281 386 T C -2.209 172.432 174.700 -0.098 0.000 1.005 386 T CA -1.654 60.359 62.100 -0.145 0.000 1.025 386 T CB 1.281 70.092 68.868 -0.095 0.000 0.977 386 T HN 0.482 nan 8.240 nan 0.000 0.458 387 P HA 0.390 nan 4.420 nan 0.000 0.278 387 P C -1.035 176.107 177.300 -0.264 0.000 1.266 387 P CA -0.754 62.166 63.100 -0.300 0.000 0.807 387 P CB 0.847 32.246 31.700 -0.502 0.000 1.094 388 K N 0.974 121.195 120.400 -0.300 0.000 2.234 388 K HA 0.404 4.727 4.320 0.004 0.000 0.277 388 K C -1.276 175.169 176.600 -0.257 0.000 1.038 388 K CA -0.303 55.884 56.287 -0.167 0.000 0.888 388 K CB -0.426 31.982 32.500 -0.153 0.000 1.091 388 K HN 0.171 nan 8.250 nan 0.000 0.467 389 F N 2.794 122.683 119.950 -0.101 0.000 2.379 389 F HA 0.402 4.932 4.527 0.004 0.000 0.332 389 F C 0.531 176.237 175.800 -0.156 0.000 1.096 389 F CA -0.333 57.597 58.000 -0.117 0.000 1.105 389 F CB 1.480 40.422 39.000 -0.097 0.000 1.189 389 F HN 0.294 nan 8.300 nan 0.000 0.515 390 K N 4.339 124.757 120.400 0.031 0.000 2.404 390 K HA 0.442 4.764 4.320 0.004 0.000 0.257 390 K C -1.200 175.379 176.600 -0.035 0.000 1.026 390 K CA -0.315 55.953 56.287 -0.033 0.000 0.951 390 K CB 0.969 33.467 32.500 -0.004 0.000 1.203 390 K HN 0.485 nan 8.250 nan 0.000 0.446 391 L N 5.235 126.352 121.223 -0.175 0.000 2.264 391 L HA 0.316 4.659 4.340 0.004 0.000 0.289 391 L C -1.824 175.021 176.870 -0.042 0.000 1.044 391 L CA -1.966 52.747 54.840 -0.211 0.000 0.807 391 L CB 0.950 42.642 42.059 -0.612 0.000 1.192 391 L HN 0.346 nan 8.230 nan 0.000 0.425 392 P HA 0.267 nan 4.420 nan 0.000 0.231 392 P C -0.597 176.796 177.300 0.155 0.000 1.811 392 P CA 0.260 63.433 63.100 0.122 0.000 1.051 392 P CB 0.673 32.466 31.700 0.154 0.000 1.951 393 I N -0.446 120.215 120.570 0.151 0.000 2.947 393 I HA 0.234 4.407 4.170 0.004 0.000 0.301 393 I C -1.417 174.799 176.117 0.165 0.000 1.453 393 I CA -1.100 60.306 61.300 0.177 0.000 0.984 393 I CB 3.048 41.170 38.000 0.204 0.000 1.333 393 I HN -0.048 nan 8.210 nan 0.000 0.475 394 Q N 4.804 124.660 119.800 0.094 0.000 2.288 394 Q HA 0.167 4.509 4.340 0.004 0.000 0.254 394 Q C 0.763 176.602 176.000 -0.269 0.000 0.932 394 Q CA -0.153 55.624 55.803 -0.044 0.000 0.902 394 Q CB 1.655 30.388 28.738 -0.009 0.000 1.203 394 Q HN 0.648 nan 8.270 nan 0.000 0.415 395 K N 3.012 122.964 120.400 -0.748 0.000 2.052 395 K HA -0.311 4.011 4.320 0.004 0.000 0.215 395 K C 1.035 177.348 176.600 -0.477 0.000 1.053 395 K CA 2.399 57.918 56.287 -1.279 0.000 0.934 395 K CB 0.189 32.067 32.500 -1.036 0.000 0.717 395 K HN 0.627 nan 8.250 nan 0.000 0.450 396 E N -0.151 119.883 120.200 -0.276 0.000 2.085 396 E HA -0.132 4.221 4.350 0.004 0.000 0.194 396 E C 2.019 178.522 176.600 -0.161 0.000 0.994 396 E CA 1.949 58.239 56.400 -0.183 0.000 0.801 396 E CB -0.457 29.165 29.700 -0.131 0.000 0.743 396 E HN 0.376 nan 8.360 nan 0.000 0.453 397 T N 0.298 114.831 114.554 -0.034 0.000 2.746 397 T HA -0.159 4.193 4.350 0.004 0.000 0.267 397 T C 1.333 176.159 174.700 0.209 0.000 1.039 397 T CA 1.096 63.283 62.100 0.146 0.000 1.142 397 T CB -0.349 68.684 68.868 0.276 0.000 0.866 397 T HN 0.396 nan 8.240 nan 0.000 0.444 398 W N 2.064 123.341 121.300 -0.039 0.000 2.378 398 W HA -0.090 4.572 4.660 0.004 0.000 0.313 398 W C 1.840 178.358 176.519 -0.001 0.000 1.197 398 W CA 1.141 58.482 57.345 -0.007 0.000 1.304 398 W CB -0.150 29.285 29.460 -0.042 0.000 1.148 398 W HN 0.359 nan 8.180 nan 0.000 0.494 399 E N -0.444 119.713 120.200 -0.072 0.000 2.204 399 E HA -0.173 4.179 4.350 0.004 0.000 0.195 399 E C 1.948 178.288 176.600 -0.433 0.000 0.990 399 E CA 1.710 57.996 56.400 -0.190 0.000 0.821 399 E CB -0.235 29.384 29.700 -0.135 0.000 0.750 399 E HN 0.136 nan 8.360 nan 0.000 0.477 400 T N -0.607 113.635 114.554 -0.519 0.000 3.023 400 T HA -0.058 4.295 4.350 0.004 0.000 0.266 400 T C 0.617 174.737 174.700 -0.966 0.000 1.093 400 T CA 0.654 62.236 62.100 -0.864 0.000 1.129 400 T CB 0.065 68.129 68.868 -1.341 0.000 0.899 400 T HN 0.335 nan 8.240 nan 0.000 0.491 401 W N -0.448 120.675 121.300 -0.296 0.000 2.355 401 W HA 0.284 4.946 4.660 0.003 0.000 0.303 401 W C 1.577 177.862 176.519 -0.390 0.000 0.939 401 W CA -1.094 56.074 57.345 -0.294 0.000 1.377 401 W CB -0.621 28.799 29.460 -0.066 0.000 1.048 401 W HN 0.372 nan 8.180 nan 0.000 0.542 402 W N 2.071 122.992 121.300 -0.630 0.000 2.350 402 W HA -0.214 4.449 4.660 0.004 0.000 0.289 402 W C 1.459 177.733 176.519 -0.408 0.000 1.215 402 W CA 2.313 59.149 57.345 -0.848 0.000 1.236 402 W CB -1.771 26.565 29.460 -1.873 0.000 1.130 402 W HN -0.170 nan 8.180 nan 0.000 0.541 403 T N -0.815 112.958 114.554 -1.302 0.000 2.915 403 T HA -0.185 4.168 4.350 0.004 0.000 0.269 403 T C 1.450 175.864 174.700 -0.478 0.000 1.071 403 T CA 1.418 62.824 62.100 -1.156 0.000 1.132 403 T CB -0.536 67.430 68.868 -1.503 0.000 0.878 403 T HN -0.013 nan 8.240 nan 0.000 0.479 404 E N 1.317 121.195 120.200 -0.538 0.000 2.273 404 E HA -0.112 4.241 4.350 0.004 0.000 0.198 404 E C 0.493 176.639 176.600 -0.757 0.000 1.002 404 E CA 1.164 57.141 56.400 -0.706 0.000 0.828 404 E CB -0.264 28.777 29.700 -1.098 0.000 0.747 404 E HN 0.891 nan 8.360 nan 0.000 0.491 405 Y N -2.763 117.550 120.300 0.021 0.000 2.707 405 Y HA 0.213 4.765 4.550 0.004 0.000 0.249 405 Y C 0.504 176.488 175.900 0.140 0.000 1.166 405 Y CA -0.995 57.141 58.100 0.059 0.000 1.184 405 Y CB -0.204 38.275 38.460 0.032 0.000 1.240 405 Y HN -0.025 nan 8.280 nan 0.000 0.547 406 W N 2.916 124.278 121.300 0.103 0.000 2.251 406 W HA 0.270 4.932 4.660 0.004 0.000 0.329 406 W C -0.124 176.452 176.519 0.095 0.000 1.234 406 W CA 0.290 57.736 57.345 0.169 0.000 1.228 406 W CB 1.335 30.973 29.460 0.295 0.000 1.135 406 W HN 0.260 nan 8.180 nan 0.000 0.576 407 Q N 2.705 122.238 119.800 -0.445 0.000 2.040 407 Q HA 0.220 4.562 4.340 0.004 0.000 0.212 407 Q C 0.194 175.932 176.000 -0.437 0.000 0.766 407 Q CA -0.260 55.367 55.803 -0.293 0.000 0.967 407 Q CB 1.334 29.933 28.738 -0.232 0.000 1.202 407 Q HN 0.356 nan 8.270 nan 0.000 0.446 408 A N 0.679 122.981 122.820 -0.864 0.000 2.302 408 A HA 0.354 4.677 4.320 0.004 0.000 0.285 408 A C 1.205 178.577 177.584 -0.354 0.000 1.105 408 A CA 0.061 51.537 52.037 -0.936 0.000 0.816 408 A CB 0.449 18.124 19.000 -2.207 0.000 1.067 408 A HN 0.269 nan 8.150 nan 0.000 0.489 409 T N -1.175 113.143 114.554 -0.394 0.000 3.055 409 T HA 0.019 4.372 4.350 0.004 0.000 0.265 409 T C 0.598 175.406 174.700 0.180 0.000 1.111 409 T CA 0.589 62.671 62.100 -0.029 0.000 1.118 409 T CB -0.379 68.510 68.868 0.035 0.000 0.909 409 T HN 0.696 nan 8.240 nan 0.000 0.501 410 W N 0.514 122.084 121.300 0.450 0.000 2.485 410 W HA 0.754 5.416 4.660 0.004 0.000 0.364 410 W C -1.041 175.844 176.519 0.609 0.000 1.171 410 W CA -1.762 55.864 57.345 0.467 0.000 1.304 410 W CB 0.721 30.474 29.460 0.488 0.000 1.335 410 W HN -0.099 nan 8.180 nan 0.000 0.643 411 I N 3.061 124.136 120.570 0.843 0.000 2.529 411 I HA 0.176 4.349 4.170 0.004 0.000 0.284 411 I C -2.003 174.304 176.117 0.317 0.000 1.088 411 I CA -2.167 59.452 61.300 0.531 0.000 1.062 411 I CB 2.159 40.264 38.000 0.175 0.000 1.218 411 I HN -0.004 nan 8.210 nan 0.000 0.442 412 P HA 0.187 nan 4.420 nan 0.000 0.275 412 P C -0.797 176.409 177.300 -0.157 0.000 1.266 412 P CA -0.278 62.930 63.100 0.180 0.000 0.793 412 P CB 0.954 32.878 31.700 0.374 0.000 1.074 413 E N -0.237 119.905 120.200 -0.098 0.000 2.318 413 E HA 0.392 4.745 4.350 0.004 0.000 0.265 413 E C -0.425 176.094 176.600 -0.135 0.000 1.069 413 E CA 0.098 56.322 56.400 -0.293 0.000 0.893 413 E CB 0.596 30.207 29.700 -0.149 0.000 1.076 413 E HN 0.530 nan 8.360 nan 0.000 0.414 414 W N -0.104 121.112 121.300 -0.140 0.000 3.146 414 W HA 0.509 5.173 4.660 0.005 0.000 0.319 414 W C -1.181 175.064 176.519 -0.458 0.000 1.258 414 W CA -1.013 56.156 57.345 -0.294 0.000 1.189 414 W CB 0.169 29.340 29.460 -0.481 0.000 1.412 414 W HN 0.511 nan 8.180 nan 0.000 0.567 415 E N 0.739 120.790 120.200 -0.248 0.000 2.383 415 E HA 0.698 5.050 4.350 0.004 0.000 0.275 415 E C -1.889 174.310 176.600 -0.668 0.000 0.918 415 E CA -1.006 55.152 56.400 -0.404 0.000 0.764 415 E CB 2.289 31.918 29.700 -0.118 0.000 1.252 415 E HN 0.278 nan 8.360 nan 0.000 0.449 416 F N 1.324 121.272 119.950 -0.004 0.000 2.420 416 F HA 0.501 5.031 4.527 0.005 0.000 0.342 416 F C 0.411 176.209 175.800 -0.003 0.000 1.113 416 F CA -0.724 57.248 58.000 -0.047 0.000 1.059 416 F CB 1.708 40.678 39.000 -0.049 0.000 1.128 416 F HN 0.459 nan 8.300 nan 0.000 0.475 417 V N -0.255 119.733 119.914 0.123 0.000 3.145 417 V HA 0.631 4.754 4.120 0.004 0.000 0.311 417 V C -0.949 175.203 176.094 0.098 0.000 1.238 417 V CA -1.037 61.322 62.300 0.098 0.000 1.066 417 V CB 2.419 34.281 31.823 0.066 0.000 1.144 417 V HN 0.684 nan 8.190 nan 0.000 0.465 418 N N 1.077 119.827 118.700 0.083 0.000 2.776 418 N HA 0.291 5.033 4.740 0.004 0.000 0.245 418 N C -0.437 175.114 175.510 0.068 0.000 1.121 418 N CA -0.253 52.841 53.050 0.073 0.000 0.852 418 N CB 1.207 39.734 38.487 0.066 0.000 1.142 418 N HN 0.859 nan 8.380 nan 0.000 0.514 419 T N 2.739 117.335 114.554 0.069 0.000 2.718 419 T HA -0.021 4.331 4.350 0.004 0.000 0.265 419 T C -2.136 172.595 174.700 0.052 0.000 1.014 419 T CA 0.062 62.201 62.100 0.065 0.000 1.172 419 T CB -0.070 68.833 68.868 0.058 0.000 1.007 419 T HN 0.217 nan 8.240 nan 0.000 0.500 420 P HA 0.237 nan 4.420 nan 0.000 0.276 420 P C -1.849 175.451 177.300 0.001 0.000 1.235 420 P CA -1.612 61.514 63.100 0.044 0.000 0.772 420 P CB 0.568 32.316 31.700 0.079 0.000 0.871 421 P HA -0.164 nan 4.420 nan 0.000 0.218 421 P C 1.198 178.442 177.300 -0.092 0.000 1.146 421 P CA 1.232 64.312 63.100 -0.034 0.000 0.820 421 P CB 0.030 31.720 31.700 -0.018 0.000 0.778 422 L N -1.586 119.542 121.223 -0.159 0.000 2.049 422 L HA -0.108 4.234 4.340 0.004 0.000 0.203 422 L C 2.346 178.858 176.870 -0.597 0.000 1.074 422 L CA 1.009 55.629 54.840 -0.367 0.000 0.749 422 L CB -0.981 40.793 42.059 -0.474 0.000 0.907 422 L HN -0.189 nan 8.230 nan 0.000 0.439 423 V N 0.417 119.992 119.914 -0.564 0.000 2.278 423 V HA -0.377 3.745 4.120 0.004 0.000 0.251 423 V C 2.662 178.724 176.094 -0.053 0.000 1.062 423 V CA 1.973 64.012 62.300 -0.436 0.000 1.038 423 V CB -0.722 31.135 31.823 0.056 0.000 0.646 423 V HN 0.455 nan 8.190 nan 0.000 0.447 424 K N -0.019 120.370 120.400 -0.019 0.000 1.991 424 K HA -0.191 4.131 4.320 0.004 0.000 0.212 424 K C 2.116 178.718 176.600 0.003 0.000 1.049 424 K CA 1.795 58.106 56.287 0.041 0.000 0.932 424 K CB -0.650 31.849 32.500 -0.001 0.000 0.717 424 K HN 0.314 nan 8.250 nan 0.000 0.441 425 L N 0.192 121.375 121.223 -0.067 0.000 2.043 425 L HA -0.195 4.148 4.340 0.004 0.000 0.212 425 L C 2.366 179.207 176.870 -0.048 0.000 1.075 425 L CA 1.778 56.583 54.840 -0.059 0.000 0.752 425 L CB -1.145 40.872 42.059 -0.070 0.000 0.891 425 L HN 0.409 nan 8.230 nan 0.000 0.432 426 W N -1.206 119.895 121.300 -0.333 0.000 2.381 426 W HA -0.223 4.439 4.660 0.004 0.000 0.301 426 W C 2.394 178.744 176.519 -0.281 0.000 1.205 426 W CA 1.232 58.365 57.345 -0.353 0.000 1.285 426 W CB -0.366 28.720 29.460 -0.625 0.000 1.133 426 W HN 0.161 nan 8.180 nan 0.000 0.521 427 Y N 0.849 121.119 120.300 -0.050 0.000 2.516 427 Y HA -0.144 4.409 4.550 0.004 0.000 0.291 427 Y C 2.516 178.320 175.900 -0.160 0.000 1.131 427 Y CA 1.743 59.753 58.100 -0.149 0.000 1.281 427 Y CB -0.992 37.482 38.460 0.024 0.000 1.013 427 Y HN 0.262 nan 8.280 nan 0.000 0.554 428 Q N -1.001 118.799 119.800 0.000 0.000 2.482 428 Q HA -0.040 4.303 4.340 0.004 0.000 0.209 428 Q C 1.154 177.105 176.000 -0.082 0.000 0.961 428 Q CA 0.592 56.381 55.803 -0.025 0.000 0.945 428 Q CB -0.175 28.547 28.738 -0.026 0.000 1.012 428 Q HN 0.341 nan 8.270 nan 0.000 0.515 429 L N 1.403 122.523 121.223 -0.172 0.000 2.591 429 L HA 0.186 4.529 4.340 0.004 0.000 0.228 429 L C 0.683 177.426 176.870 -0.211 0.000 1.133 429 L CA 0.521 55.236 54.840 -0.209 0.000 0.880 429 L CB -0.266 41.596 42.059 -0.328 0.000 1.033 429 L HN 0.317 nan 8.230 nan 0.000 0.450 430 E N 0.578 120.669 120.200 -0.182 0.000 2.458 430 E HA -0.068 4.284 4.350 0.004 0.000 0.264 430 E C 0.313 176.869 176.600 -0.073 0.000 1.097 430 E CA 0.225 56.550 56.400 -0.126 0.000 0.973 430 E CB 0.586 30.256 29.700 -0.050 0.000 0.963 430 E HN 0.140 nan 8.360 nan 0.000 0.451 431 K N 0.000 120.371 120.400 -0.048 0.000 2.780 431 K HA 0.000 4.323 4.320 0.004 0.000 0.191 431 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 431 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543