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 3drs_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKNK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 0.000 176.160 176.117 0.072 0.000 1.063 5 I CA 0.000 61.346 61.300 0.077 0.000 1.566 5 I CB 0.000 38.055 38.000 0.091 0.000 1.214 6 E N 3.321 123.559 120.200 0.062 0.000 2.415 6 E HA 0.191 4.540 4.350 -0.001 0.000 0.263 6 E C -0.339 176.300 176.600 0.066 0.000 0.995 6 E CA -0.322 56.114 56.400 0.059 0.000 0.915 6 E CB 0.546 30.276 29.700 0.049 0.000 0.951 6 E HN 0.564 nan 8.360 nan 0.000 0.449 7 T N -0.308 114.286 114.554 0.067 0.000 2.856 7 T HA 0.301 4.650 4.350 -0.001 0.000 0.292 7 T C 0.376 175.115 174.700 0.065 0.000 0.980 7 T CA -0.882 61.261 62.100 0.072 0.000 1.091 7 T CB 1.357 70.270 68.868 0.074 0.000 0.936 7 T HN 0.499 nan 8.240 nan 0.000 0.503 8 V N 4.514 124.472 119.914 0.073 0.000 2.455 8 V HA 0.443 4.562 4.120 -0.001 0.000 0.273 8 V C -2.345 173.765 176.094 0.028 0.000 1.045 8 V CA -2.112 60.236 62.300 0.080 0.000 0.976 8 V CB 0.193 32.098 31.823 0.137 0.000 0.993 8 V HN 0.864 nan 8.190 nan 0.000 0.475 9 P HA 0.199 nan 4.420 nan 0.000 0.271 9 P C -0.775 176.449 177.300 -0.127 0.000 1.220 9 P CA 0.116 63.206 63.100 -0.016 0.000 0.768 9 P CB 1.026 32.746 31.700 0.032 0.000 0.848 10 V N 3.516 123.289 119.914 -0.236 0.000 2.378 10 V HA 0.339 4.459 4.120 -0.001 0.000 0.288 10 V C 0.412 176.453 176.094 -0.088 0.000 1.016 10 V CA -0.834 61.172 62.300 -0.490 0.000 0.840 10 V CB 1.367 32.491 31.823 -1.164 0.000 0.994 10 V HN 0.392 nan 8.190 nan 0.000 0.431 11 K N 4.416 124.788 120.400 -0.047 0.000 2.234 11 K HA 0.581 4.900 4.320 -0.001 0.000 0.277 11 K C -0.908 175.719 176.600 0.044 0.000 1.038 11 K CA -0.863 55.451 56.287 0.044 0.000 0.888 11 K CB 2.208 34.737 32.500 0.049 0.000 1.091 11 K HN 0.409 nan 8.250 nan 0.000 0.467 12 L N 3.022 124.254 121.223 0.016 0.000 2.455 12 L HA 0.005 4.345 4.340 -0.001 0.000 0.272 12 L C 0.333 177.187 176.870 -0.026 0.000 1.174 12 L CA 0.468 55.270 54.840 -0.063 0.000 0.869 12 L CB 0.131 42.044 42.059 -0.243 0.000 1.130 12 L HN 0.471 nan 8.230 nan 0.000 0.474 13 K N 6.747 127.137 120.400 -0.016 0.000 2.320 13 K HA -0.035 4.284 4.320 -0.001 0.000 0.269 13 K C -2.081 174.510 176.600 -0.015 0.000 1.182 13 K CA -1.024 55.254 56.287 -0.014 0.000 1.190 13 K CB -0.488 31.999 32.500 -0.021 0.000 0.850 13 K HN 0.405 nan 8.250 nan 0.000 0.467 14 P HA -0.237 nan 4.420 nan 0.000 0.267 14 P C 0.877 178.179 177.300 0.003 0.000 1.145 14 P CA 1.412 64.513 63.100 0.002 0.000 0.753 14 P CB 0.309 32.011 31.700 0.003 0.000 0.748 15 G N 1.370 110.176 108.800 0.010 0.000 2.184 15 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.264 15 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.264 15 G C 0.075 174.985 174.900 0.016 0.000 0.975 15 G CA 0.577 45.685 45.100 0.014 0.000 0.642 15 G HN 0.794 nan 8.290 nan 0.000 0.536 16 M N -0.309 119.297 119.600 0.010 0.000 2.550 16 M HA 0.753 5.232 4.480 -0.001 0.000 0.292 16 M C -1.032 175.265 176.300 -0.005 0.000 1.221 16 M CA -0.620 54.688 55.300 0.012 0.000 0.873 16 M CB 2.429 35.033 32.600 0.008 0.000 1.727 16 M HN 0.139 nan 8.290 nan 0.000 0.459 17 D N 1.398 121.811 120.400 0.022 0.000 2.712 17 D HA 0.513 5.153 4.640 -0.001 0.000 0.252 17 D C 0.094 176.381 176.300 -0.021 0.000 1.123 17 D CA -0.294 53.712 54.000 0.010 0.000 1.109 17 D CB 0.620 41.524 40.800 0.173 0.000 1.313 17 D HN 0.928 nan 8.370 nan 0.000 0.629 18 G N 0.271 109.076 108.800 0.008 0.000 2.460 18 G HA2 0.235 4.194 3.960 -0.001 0.000 0.230 18 G HA3 0.235 4.194 3.960 -0.001 0.000 0.230 18 G C -2.117 172.903 174.900 0.200 0.000 1.248 18 G CA -0.504 44.502 45.100 -0.157 0.000 0.863 18 G HN 0.432 nan 8.290 nan 0.000 0.549 19 P HA 0.213 nan 4.420 nan 0.000 0.271 19 P C -0.749 176.709 177.300 0.263 0.000 1.220 19 P CA 0.033 63.231 63.100 0.163 0.000 0.768 19 P CB 0.929 32.708 31.700 0.132 0.000 0.848 20 K N 2.306 122.820 120.400 0.189 0.000 2.842 20 K HA 0.341 4.660 4.320 -0.001 0.000 0.176 20 K C -0.661 175.987 176.600 0.080 0.000 1.080 20 K CA -0.576 55.799 56.287 0.146 0.000 0.954 20 K CB 1.072 33.627 32.500 0.091 0.000 1.203 20 K HN 0.187 nan 8.250 nan 0.000 0.611 21 V N 1.579 121.543 119.914 0.083 0.000 2.481 21 V HA 0.207 4.327 4.120 -0.001 0.000 0.286 21 V C 0.480 176.566 176.094 -0.013 0.000 1.042 21 V CA -0.895 61.434 62.300 0.047 0.000 0.928 21 V CB 1.334 33.208 31.823 0.085 0.000 0.986 21 V HN 0.476 nan 8.190 nan 0.000 0.462 22 K N 2.789 123.142 120.400 -0.078 0.000 2.485 22 K HA 0.064 4.383 4.320 -0.001 0.000 0.277 22 K C -0.044 176.391 176.600 -0.275 0.000 0.990 22 K CA 0.002 56.176 56.287 -0.188 0.000 0.994 22 K CB 0.410 32.745 32.500 -0.276 0.000 0.906 22 K HN 0.751 nan 8.250 nan 0.000 0.488 23 Q N 4.040 123.683 119.800 -0.261 0.000 2.314 23 Q HA 0.194 4.533 4.340 -0.001 0.000 0.259 23 Q C -1.476 174.339 176.000 -0.307 0.000 0.951 23 Q CA -0.474 55.185 55.803 -0.241 0.000 0.909 23 Q CB 0.543 29.215 28.738 -0.111 0.000 1.236 23 Q HN 0.450 nan 8.270 nan 0.000 0.444 24 W N 5.179 126.502 121.300 0.038 0.000 2.253 24 W HA 0.163 4.822 4.660 -0.001 0.000 0.348 24 W C -1.744 174.784 176.519 0.016 0.000 1.267 24 W CA -1.050 56.346 57.345 0.086 0.000 1.298 24 W CB -0.222 29.396 29.460 0.263 0.000 1.181 24 W HN 0.573 nan 8.180 nan 0.000 0.585 25 P HA 0.071 nan 4.420 nan 0.000 0.271 25 P C -0.617 176.747 177.300 0.106 0.000 1.220 25 P CA -0.081 63.080 63.100 0.103 0.000 0.768 25 P CB 0.472 32.212 31.700 0.066 0.000 0.848 26 L N 2.444 123.687 121.223 0.035 0.000 2.332 26 L HA 0.540 4.879 4.340 -0.001 0.000 0.269 26 L C 0.979 177.814 176.870 -0.058 0.000 1.016 26 L CA -0.349 54.485 54.840 -0.011 0.000 0.809 26 L CB 0.967 43.001 42.059 -0.043 0.000 1.280 26 L HN 0.368 nan 8.230 nan 0.000 0.447 27 T N -3.010 111.486 114.554 -0.097 0.000 2.899 27 T HA 0.219 4.569 4.350 -0.001 0.000 0.284 27 T C 0.932 175.571 174.700 -0.102 0.000 1.004 27 T CA -0.392 61.653 62.100 -0.093 0.000 1.043 27 T CB 0.760 69.572 68.868 -0.095 0.000 1.013 27 T HN 0.679 nan 8.240 nan 0.000 0.518 28 E N 0.453 120.609 120.200 -0.074 0.000 2.097 28 E HA -0.279 4.070 4.350 -0.001 0.000 0.196 28 E C 1.893 178.429 176.600 -0.106 0.000 1.000 28 E CA 1.791 58.147 56.400 -0.073 0.000 0.804 28 E CB -0.071 29.603 29.700 -0.043 0.000 0.740 28 E HN 0.898 nan 8.360 nan 0.000 0.454 29 E N 0.605 120.746 120.200 -0.099 0.000 2.077 29 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 29 E C 1.775 178.145 176.600 -0.382 0.000 0.989 29 E CA 1.338 57.659 56.400 -0.130 0.000 0.800 29 E CB -0.008 29.704 29.700 0.019 0.000 0.746 29 E HN 0.058 nan 8.360 nan 0.000 0.452 30 K N 0.553 120.707 120.400 -0.409 0.000 2.155 30 K HA 0.054 4.374 4.320 -0.001 0.000 0.203 30 K C 2.071 178.422 176.600 -0.414 0.000 1.052 30 K CA 1.026 56.961 56.287 -0.587 0.000 0.948 30 K CB -0.062 32.208 32.500 -0.383 0.000 0.728 30 K HN 0.271 nan 8.250 nan 0.000 0.448 31 I N 0.585 121.003 120.570 -0.254 0.000 2.439 31 I HA -0.241 3.929 4.170 -0.001 0.000 0.251 31 I C 1.792 177.814 176.117 -0.159 0.000 1.139 31 I CA 1.128 62.327 61.300 -0.168 0.000 1.438 31 I CB -0.210 37.727 38.000 -0.105 0.000 1.085 31 I HN 0.126 nan 8.210 nan 0.000 0.427 32 K N 1.331 121.623 120.400 -0.180 0.000 2.021 32 K HA -0.007 4.313 4.320 -0.001 0.000 0.205 32 K C 2.394 178.882 176.600 -0.187 0.000 1.047 32 K CA 1.213 57.417 56.287 -0.138 0.000 0.943 32 K CB -0.289 32.146 32.500 -0.109 0.000 0.725 32 K HN 0.202 nan 8.250 nan 0.000 0.439 33 A N 2.182 124.799 122.820 -0.339 0.000 1.881 33 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 33 A C 2.218 179.628 177.584 -0.290 0.000 1.215 33 A CA 1.753 53.506 52.037 -0.474 0.000 0.648 33 A CB -1.054 17.203 19.000 -1.239 0.000 0.832 33 A HN 0.227 nan 8.150 nan 0.000 0.455 34 L N -1.058 119.992 121.223 -0.288 0.000 2.046 34 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 34 L C 2.600 179.409 176.870 -0.101 0.000 1.077 34 L CA 1.211 55.944 54.840 -0.177 0.000 0.747 34 L CB -0.329 41.632 42.059 -0.163 0.000 0.896 34 L HN 0.302 nan 8.230 nan 0.000 0.432 35 V N -0.251 119.615 119.914 -0.080 0.000 2.343 35 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 35 V C 2.376 178.453 176.094 -0.028 0.000 1.051 35 V CA 1.805 64.091 62.300 -0.023 0.000 1.036 35 V CB -0.272 31.541 31.823 -0.017 0.000 0.654 35 V HN 0.467 nan 8.190 nan 0.000 0.451 36 E N -0.392 119.779 120.200 -0.048 0.000 2.023 36 E HA -0.254 4.096 4.350 -0.001 0.000 0.196 36 E C 2.124 178.696 176.600 -0.047 0.000 1.003 36 E CA 1.820 58.199 56.400 -0.035 0.000 0.809 36 E CB -0.256 29.428 29.700 -0.027 0.000 0.755 36 E HN 0.512 nan 8.360 nan 0.000 0.449 37 I N 0.801 121.333 120.570 -0.064 0.000 2.185 37 I HA -0.388 3.782 4.170 -0.001 0.000 0.246 37 I C 2.466 178.507 176.117 -0.127 0.000 1.088 37 I CA 1.277 62.527 61.300 -0.084 0.000 1.347 37 I CB -0.404 37.541 38.000 -0.092 0.000 1.041 37 I HN 0.263 nan 8.210 nan 0.000 0.415 38 C N -0.685 118.524 119.300 -0.151 0.000 2.467 38 C HA -0.075 4.385 4.460 -0.001 0.000 0.279 38 C C 2.866 177.746 174.990 -0.184 0.000 1.347 38 C CA 1.128 59.971 59.018 -0.292 0.000 1.748 38 C CB -1.274 26.167 27.740 -0.498 0.000 1.977 38 C HN 0.516 nan 8.230 nan 0.000 0.501 39 T N 0.660 115.185 114.554 -0.048 0.000 2.821 39 T HA -0.138 4.212 4.350 -0.001 0.000 0.267 39 T C 1.768 176.454 174.700 -0.023 0.000 1.046 39 T CA 1.396 63.502 62.100 0.010 0.000 1.139 39 T CB -0.189 68.689 68.868 0.016 0.000 0.871 39 T HN 0.441 nan 8.240 nan 0.000 0.454 40 E N 1.361 121.531 120.200 -0.050 0.000 2.006 40 E HA 0.023 4.372 4.350 -0.001 0.000 0.192 40 E C 2.218 178.774 176.600 -0.074 0.000 0.993 40 E CA 1.153 57.522 56.400 -0.052 0.000 0.808 40 E CB -0.504 29.163 29.700 -0.055 0.000 0.764 40 E HN 0.461 nan 8.360 nan 0.000 0.449 41 M N 0.239 119.764 119.600 -0.125 0.000 2.144 41 M HA -0.237 4.242 4.480 -0.001 0.000 0.260 41 M C 2.266 178.495 176.300 -0.118 0.000 1.067 41 M CA 1.886 57.089 55.300 -0.161 0.000 1.095 41 M CB -0.392 32.057 32.600 -0.252 0.000 1.365 41 M HN 0.148 nan 8.290 nan 0.000 0.406 42 E N 1.034 121.177 120.200 -0.095 0.000 2.031 42 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 42 E C 1.830 178.430 176.600 -0.001 0.000 0.994 42 E CA 1.523 57.914 56.400 -0.015 0.000 0.800 42 E CB 0.051 29.800 29.700 0.081 0.000 0.752 42 E HN 0.404 nan 8.360 nan 0.000 0.447 43 K N 0.431 120.829 120.400 -0.004 0.000 2.001 43 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 43 K C 2.064 178.664 176.600 -0.000 0.000 1.050 43 K CA 1.882 58.169 56.287 0.001 0.000 0.934 43 K CB -0.249 32.250 32.500 -0.002 0.000 0.718 43 K HN 0.312 nan 8.250 nan 0.000 0.443 44 E N -0.143 120.050 120.200 -0.012 0.000 2.455 44 E HA -0.112 4.237 4.350 -0.001 0.000 0.202 44 E C 0.970 177.578 176.600 0.013 0.000 1.045 44 E CA 0.706 57.106 56.400 -0.000 0.000 0.872 44 E CB -0.240 29.453 29.700 -0.012 0.000 0.792 44 E HN 0.569 nan 8.360 nan 0.000 0.542 45 G N 2.211 111.013 108.800 0.004 0.000 2.176 45 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.252 45 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.252 45 G C 0.807 175.724 174.900 0.027 0.000 1.024 45 G CA 0.766 45.878 45.100 0.019 0.000 0.755 45 G HN 0.311 nan 8.290 nan 0.000 0.507 46 K N -0.362 120.033 120.400 -0.009 0.000 2.262 46 K HA 0.267 4.586 4.320 -0.001 0.000 0.200 46 K C 1.459 177.996 176.600 -0.105 0.000 1.049 46 K CA 1.241 57.530 56.287 0.003 0.000 0.979 46 K CB 0.408 32.876 32.500 -0.054 0.000 0.773 46 K HN 0.913 nan 8.250 nan 0.000 0.474 47 I N -1.652 118.825 120.570 -0.155 0.000 2.865 47 I HA 0.408 4.577 4.170 -0.001 0.000 0.302 47 I C -1.343 174.782 176.117 0.012 0.000 1.140 47 I CA -0.967 60.232 61.300 -0.169 0.000 1.021 47 I CB 2.661 40.446 38.000 -0.359 0.000 1.233 47 I HN -0.195 nan 8.210 nan 0.000 0.427 48 S N 3.321 119.066 115.700 0.076 0.000 2.547 48 S HA 0.490 4.960 4.470 -0.001 0.000 0.281 48 S C -0.756 173.852 174.600 0.013 0.000 1.118 48 S CA -1.185 57.059 58.200 0.073 0.000 0.947 48 S CB 1.686 64.897 63.200 0.018 0.000 1.053 48 S HN 0.581 nan 8.310 nan 0.000 0.482 49 K N 1.816 122.138 120.400 -0.129 0.000 2.518 49 K HA 0.194 4.514 4.320 -0.001 0.000 0.276 49 K C 0.127 176.593 176.600 -0.223 0.000 0.974 49 K CA 0.263 56.326 56.287 -0.374 0.000 0.986 49 K CB 0.043 32.322 32.500 -0.369 0.000 0.901 49 K HN 0.757 nan 8.250 nan 0.000 0.497 50 I N -2.558 117.866 120.570 -0.245 0.000 3.067 50 I HA 0.617 4.786 4.170 -0.001 0.000 0.312 50 I C 0.289 176.313 176.117 -0.155 0.000 1.073 50 I CA -1.027 60.177 61.300 -0.160 0.000 1.016 50 I CB 2.059 39.979 38.000 -0.134 0.000 1.227 50 I HN 0.469 nan 8.210 nan 0.000 0.456 51 G N 0.737 109.466 108.800 -0.118 0.000 2.552 51 G HA2 0.603 4.562 3.960 -0.001 0.000 0.318 51 G HA3 0.603 4.562 3.960 -0.001 0.000 0.318 51 G C -2.194 172.643 174.900 -0.105 0.000 1.240 51 G CA -1.474 43.562 45.100 -0.108 0.000 1.002 51 G HN 0.534 nan 8.290 nan 0.000 0.493 52 P HA -0.031 nan 4.420 nan 0.000 0.230 52 P C 1.459 178.699 177.300 -0.102 0.000 1.158 52 P CA 0.728 63.770 63.100 -0.097 0.000 0.769 52 P CB 0.198 31.847 31.700 -0.084 0.000 0.807 53 E N -0.549 119.595 120.200 -0.093 0.000 2.401 53 E HA -0.147 4.203 4.350 -0.001 0.000 0.199 53 E C 0.185 176.716 176.600 -0.116 0.000 1.023 53 E CA 0.689 57.033 56.400 -0.093 0.000 0.859 53 E CB -0.753 28.903 29.700 -0.074 0.000 0.780 53 E HN 0.163 nan 8.360 nan 0.000 0.523 54 N N 1.886 120.512 118.700 -0.124 0.000 2.457 54 N HA 0.133 4.872 4.740 -0.001 0.000 0.250 54 N C -1.929 173.449 175.510 -0.219 0.000 0.982 54 N CA -1.791 51.175 53.050 -0.140 0.000 0.941 54 N CB 1.713 40.158 38.487 -0.070 0.000 1.120 54 N HN -0.043 nan 8.380 nan 0.000 0.505 55 P HA 0.099 nan 4.420 nan 0.000 0.261 55 P C -0.430 176.595 177.300 -0.458 0.000 1.268 55 P CA 0.169 63.004 63.100 -0.441 0.000 0.833 55 P CB 0.194 31.581 31.700 -0.520 0.000 1.231 56 Y N 1.038 121.317 120.300 -0.035 0.000 2.300 56 Y HA 0.463 5.013 4.550 -0.001 0.000 0.328 56 Y C 0.960 176.864 175.900 0.006 0.000 1.270 56 Y CA -0.242 57.859 58.100 0.001 0.000 1.352 56 Y CB 0.297 38.767 38.460 0.017 0.000 1.286 56 Y HN -0.125 nan 8.280 nan 0.000 0.536 57 N N -0.935 117.902 118.700 0.228 0.000 2.446 57 N HA 0.521 5.260 4.740 -0.001 0.000 0.272 57 N C -1.885 173.707 175.510 0.138 0.000 1.127 57 N CA -0.477 52.657 53.050 0.141 0.000 0.896 57 N CB 1.738 40.261 38.487 0.060 0.000 1.658 57 N HN 0.564 nan 8.380 nan 0.000 0.483 58 T N 2.336 116.964 114.554 0.123 0.000 2.916 58 T HA 0.564 4.914 4.350 -0.001 0.000 0.298 58 T C -2.812 171.879 174.700 -0.015 0.000 1.031 58 T CA -0.858 61.274 62.100 0.052 0.000 0.993 58 T CB 2.203 71.082 68.868 0.018 0.000 1.045 58 T HN 0.248 nan 8.240 nan 0.000 0.454 59 P HA 0.565 nan 4.420 nan 0.000 0.278 59 P C -1.254 175.799 177.300 -0.412 0.000 1.258 59 P CA -0.648 62.341 63.100 -0.185 0.000 0.811 59 P CB 0.876 32.548 31.700 -0.046 0.000 1.063 60 V N 2.339 121.881 119.914 -0.620 0.000 2.733 60 V HA 0.613 4.732 4.120 -0.001 0.000 0.306 60 V C -1.540 174.096 176.094 -0.763 0.000 1.084 60 V CA -0.416 61.544 62.300 -0.567 0.000 0.905 60 V CB 0.666 32.264 31.823 -0.374 0.000 1.010 60 V HN 0.294 nan 8.190 nan 0.000 0.424 61 F N 3.783 123.690 119.950 -0.073 0.000 2.679 61 F HA 0.949 5.475 4.527 -0.001 0.000 0.341 61 F C 0.416 176.140 175.800 -0.126 0.000 1.095 61 F CA -0.427 57.502 58.000 -0.118 0.000 1.004 61 F CB 1.986 40.872 39.000 -0.191 0.000 1.388 61 F HN 0.658 nan 8.300 nan 0.000 0.505 62 A N 1.487 124.342 122.820 0.059 0.000 2.374 62 A HA 0.833 5.153 4.320 -0.001 0.000 0.305 62 A C -0.830 176.863 177.584 0.182 0.000 1.053 62 A CA -0.532 51.529 52.037 0.039 0.000 0.726 62 A CB 0.988 19.855 19.000 -0.223 0.000 1.229 62 A HN 0.763 nan 8.150 nan 0.000 0.431 63 I N -1.253 119.468 120.570 0.252 0.000 3.516 63 I HA 0.761 4.930 4.170 -0.001 0.000 0.297 63 I C 0.138 176.365 176.117 0.183 0.000 1.139 63 I CA -0.966 60.446 61.300 0.187 0.000 1.020 63 I CB 1.840 39.906 38.000 0.111 0.000 1.341 63 I HN 0.511 nan 8.210 nan 0.000 0.490 64 K N 0.237 120.630 120.400 -0.012 0.000 2.353 64 K HA 0.389 4.708 4.320 -0.001 0.000 0.206 64 K C -0.841 175.693 176.600 -0.111 0.000 1.191 64 K CA 0.299 56.504 56.287 -0.136 0.000 0.897 64 K CB 0.337 32.677 32.500 -0.266 0.000 1.283 64 K HN 0.620 nan 8.250 nan 0.000 0.477 65 K N 1.409 121.736 120.400 -0.121 0.000 5.472 65 K HA -0.116 4.203 4.320 -0.001 0.000 0.892 65 K C -1.376 175.136 176.600 -0.147 0.000 1.918 65 K CA 0.044 56.245 56.287 -0.144 0.000 1.518 65 K CB -0.224 32.210 32.500 -0.111 0.000 2.620 65 K HN 0.130 nan 8.250 nan 0.000 0.228 66 K N 3.219 123.515 120.400 -0.173 0.000 2.378 66 K HA -0.242 4.078 4.320 -0.001 0.000 0.250 66 K C -0.712 175.819 176.600 -0.115 0.000 1.125 66 K CA 2.037 58.233 56.287 -0.153 0.000 1.192 66 K CB -0.295 32.081 32.500 -0.207 0.000 0.751 66 K HN 0.702 nan 8.250 nan 0.000 0.502 67 D N 1.158 121.503 120.400 -0.092 0.000 2.897 67 D HA -0.136 4.504 4.640 -0.001 0.000 0.250 67 D C -1.410 174.841 176.300 -0.082 0.000 1.086 67 D CA 1.187 55.143 54.000 -0.074 0.000 0.799 67 D CB -0.442 40.324 40.800 -0.058 0.000 1.043 67 D HN 0.378 nan 8.370 nan 0.000 0.427 68 S N -1.647 113.992 115.700 -0.103 0.000 2.560 68 S HA 0.430 4.899 4.470 -0.001 0.000 0.283 68 S C 0.903 175.405 174.600 -0.163 0.000 1.141 68 S CA -0.128 58.004 58.200 -0.113 0.000 0.902 68 S CB 1.370 64.508 63.200 -0.103 0.000 1.104 68 S HN 0.271 nan 8.310 nan 0.000 0.454 69 T N 0.502 114.961 114.554 -0.159 0.000 3.031 69 T HA 0.283 4.633 4.350 -0.001 0.000 0.254 69 T C 0.550 175.077 174.700 -0.289 0.000 1.060 69 T CA 0.326 62.293 62.100 -0.222 0.000 1.135 69 T CB -0.202 68.575 68.868 -0.152 0.000 0.896 69 T HN 0.410 nan 8.240 nan 0.000 0.472 70 K N 1.256 121.556 120.400 -0.168 0.000 2.451 70 K HA 0.134 4.454 4.320 -0.001 0.000 0.280 70 K C -0.917 175.628 176.600 -0.091 0.000 1.020 70 K CA -0.271 55.959 56.287 -0.094 0.000 1.008 70 K CB 0.333 32.821 32.500 -0.021 0.000 0.917 70 K HN 0.395 nan 8.250 nan 0.000 0.478 71 W N 2.471 123.749 121.300 -0.036 0.000 2.218 71 W HA 0.176 4.835 4.660 -0.001 0.000 0.326 71 W C 0.739 177.234 176.519 -0.039 0.000 1.276 71 W CA -0.306 57.015 57.345 -0.040 0.000 1.210 71 W CB 0.560 29.995 29.460 -0.041 0.000 1.143 71 W HN 0.465 nan 8.180 nan 0.000 0.563 72 R N 2.548 123.198 120.500 0.250 0.000 2.832 72 R HA 0.481 4.821 4.340 -0.001 0.000 0.271 72 R C -1.182 175.189 176.300 0.118 0.000 0.996 72 R CA -0.992 55.186 56.100 0.130 0.000 0.977 72 R CB 1.209 31.557 30.300 0.081 0.000 1.168 72 R HN 0.440 nan 8.270 nan 0.000 0.482 73 K N 3.471 123.903 120.400 0.053 0.000 2.235 73 K HA 0.450 4.769 4.320 -0.001 0.000 0.266 73 K C -1.508 175.109 176.600 0.029 0.000 0.980 73 K CA -0.699 55.590 56.287 0.003 0.000 0.849 73 K CB 1.301 33.754 32.500 -0.078 0.000 1.098 73 K HN 0.512 nan 8.250 nan 0.000 0.445 74 L N 4.756 126.009 121.223 0.049 0.000 2.313 74 L HA 0.466 4.806 4.340 -0.001 0.000 0.283 74 L C -1.474 175.415 176.870 0.032 0.000 1.013 74 L CA -0.689 54.218 54.840 0.112 0.000 0.816 74 L CB 1.879 44.068 42.059 0.217 0.000 1.236 74 L HN 0.572 nan 8.230 nan 0.000 0.419 75 V N 3.819 123.724 119.914 -0.014 0.000 2.398 75 V HA 0.261 4.380 4.120 -0.001 0.000 0.286 75 V C -0.464 175.519 176.094 -0.185 0.000 1.026 75 V CA -0.573 61.570 62.300 -0.263 0.000 0.868 75 V CB 1.551 33.046 31.823 -0.547 0.000 0.982 75 V HN 0.675 nan 8.190 nan 0.000 0.443 76 D N 4.145 124.463 120.400 -0.136 0.000 2.551 76 D HA 0.164 4.804 4.640 -0.001 0.000 0.223 76 D C 0.421 176.707 176.300 -0.025 0.000 1.144 76 D CA -0.234 53.810 54.000 0.075 0.000 1.025 76 D CB -0.070 40.944 40.800 0.357 0.000 1.085 76 D HN 0.383 nan 8.370 nan 0.000 0.506 77 F N 1.411 121.464 119.950 0.173 0.000 2.703 77 F HA 0.169 4.696 4.527 -0.001 0.000 0.299 77 F C 2.032 177.931 175.800 0.166 0.000 1.229 77 F CA -0.032 58.072 58.000 0.173 0.000 1.430 77 F CB -0.101 39.030 39.000 0.219 0.000 1.053 77 F HN 0.186 nan 8.300 nan 0.000 0.513 78 R N -0.149 120.501 120.500 0.249 0.000 2.081 78 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 78 R C 2.032 178.450 176.300 0.196 0.000 1.131 78 R CA 1.531 57.734 56.100 0.173 0.000 0.960 78 R CB -0.218 30.109 30.300 0.045 0.000 0.856 78 R HN 0.164 nan 8.270 nan 0.000 0.436 79 E N 1.167 121.481 120.200 0.191 0.000 2.047 79 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 79 E C 1.851 178.577 176.600 0.210 0.000 0.987 79 E CA 0.855 57.358 56.400 0.172 0.000 0.799 79 E CB -0.297 29.490 29.700 0.144 0.000 0.752 79 E HN 0.170 nan 8.360 nan 0.000 0.449 80 L N 0.652 122.034 121.223 0.265 0.000 2.079 80 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 80 L C 1.549 178.654 176.870 0.392 0.000 1.081 80 L CA 1.527 56.524 54.840 0.262 0.000 0.752 80 L CB -0.384 41.866 42.059 0.319 0.000 0.896 80 L HN 0.208 nan 8.230 nan 0.000 0.433 81 N N 0.344 119.317 118.700 0.456 0.000 2.223 81 N HA -0.189 4.550 4.740 -0.001 0.000 0.185 81 N C 1.703 177.596 175.510 0.639 0.000 1.016 81 N CA 1.132 54.524 53.050 0.570 0.000 0.863 81 N CB -0.077 38.593 38.487 0.305 0.000 0.983 81 N HN 0.368 nan 8.380 nan 0.000 0.429 82 K N 0.621 121.247 120.400 0.377 0.000 2.001 82 K HA 0.035 4.354 4.320 -0.001 0.000 0.208 82 K C 1.777 178.487 176.600 0.183 0.000 1.048 82 K CA 0.855 57.295 56.287 0.255 0.000 0.932 82 K CB 0.047 32.644 32.500 0.162 0.000 0.715 82 K HN 0.161 nan 8.250 nan 0.000 0.437 83 R N 0.341 120.940 120.500 0.164 0.000 2.241 83 R HA -0.065 4.275 4.340 -0.001 0.000 0.224 83 R C 1.640 178.005 176.300 0.109 0.000 1.101 83 R CA 1.508 57.657 56.100 0.083 0.000 0.995 83 R CB -0.584 29.721 30.300 0.007 0.000 0.870 83 R HN 0.361 nan 8.270 nan 0.000 0.463 84 T N -3.387 111.326 114.554 0.266 0.000 3.044 84 T HA 0.045 4.394 4.350 -0.001 0.000 0.260 84 T C 1.546 176.253 174.700 0.012 0.000 1.019 84 T CA -0.341 61.951 62.100 0.320 0.000 0.921 84 T CB 0.516 69.811 68.868 0.712 0.000 1.053 84 T HN 0.089 nan 8.240 nan 0.000 0.533 85 Q N 1.191 120.823 119.800 -0.280 0.000 2.389 85 Q HA -0.250 4.090 4.340 -0.001 0.000 0.213 85 Q C 1.668 177.165 176.000 -0.839 0.000 0.989 85 Q CA 2.016 57.164 55.803 -1.090 0.000 0.891 85 Q CB -0.241 28.129 28.738 -0.613 0.000 0.923 85 Q HN 0.745 nan 8.270 nan 0.000 0.455 86 D N -0.905 119.277 120.400 -0.363 0.000 2.085 86 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 86 D C 1.544 177.734 176.300 -0.183 0.000 0.981 86 D CA 1.126 54.985 54.000 -0.235 0.000 0.834 86 D CB -0.295 40.451 40.800 -0.090 0.000 0.992 86 D HN 0.327 nan 8.370 nan 0.000 0.457 87 F N 1.399 121.226 119.950 -0.204 0.000 2.015 87 F HA -0.254 4.273 4.527 -0.001 0.000 0.297 87 F C 2.120 177.863 175.800 -0.094 0.000 1.141 87 F CA 2.472 60.410 58.000 -0.103 0.000 1.192 87 F CB -0.630 38.369 39.000 -0.002 0.000 0.957 87 F HN 0.313 nan 8.300 nan 0.000 0.491 88 W N 0.701 121.944 121.300 -0.095 0.000 2.525 88 W HA -0.058 4.602 4.660 -0.001 0.000 0.259 88 W C 1.566 177.938 176.519 -0.246 0.000 1.253 88 W CA 1.061 58.212 57.345 -0.322 0.000 1.262 88 W CB -0.794 28.515 29.460 -0.251 0.000 1.122 88 W HN 0.395 nan 8.180 nan 0.000 0.607 89 E N 1.458 121.471 120.200 -0.312 0.000 2.399 89 E HA -0.049 4.301 4.350 -0.001 0.000 0.206 89 E C 1.156 177.652 176.600 -0.172 0.000 0.812 89 E CA 0.670 56.945 56.400 -0.208 0.000 1.138 89 E CB 0.255 29.626 29.700 -0.549 0.000 1.140 89 E HN 0.067 nan 8.360 nan 0.000 0.536 90 V N -0.086 119.693 119.914 -0.224 0.000 2.940 90 V HA 0.401 4.521 4.120 -0.001 0.000 0.366 90 V C 0.691 176.707 176.094 -0.130 0.000 1.353 90 V CA -0.391 61.821 62.300 -0.147 0.000 1.232 90 V CB 0.814 32.549 31.823 -0.147 0.000 1.278 90 V HN 0.108 nan 8.190 nan 0.000 0.546 91 Q N 0.031 119.734 119.800 -0.162 0.000 2.399 91 Q HA 0.376 4.716 4.340 -0.001 0.000 0.181 91 Q C 0.864 176.728 176.000 -0.227 0.000 0.699 91 Q CA 0.340 56.045 55.803 -0.163 0.000 0.910 91 Q CB 1.102 29.746 28.738 -0.156 0.000 1.256 91 Q HN 0.618 nan 8.270 nan 0.000 0.414 92 L N 1.565 122.576 121.223 -0.355 0.000 3.168 92 L HA 0.412 4.752 4.340 -0.001 0.000 0.277 92 L C 0.700 177.432 176.870 -0.231 0.000 1.245 92 L CA -0.180 54.432 54.840 -0.381 0.000 1.035 92 L CB 1.131 42.737 42.059 -0.755 0.000 1.399 92 L HN 0.099 nan 8.230 nan 0.000 0.580 93 G N 0.965 109.685 108.800 -0.133 0.000 2.568 93 G HA2 0.140 4.100 3.960 -0.001 0.000 0.231 93 G HA3 0.140 4.100 3.960 -0.001 0.000 0.231 93 G C -0.223 174.679 174.900 0.003 0.000 1.261 93 G CA -0.041 45.043 45.100 -0.027 0.000 0.855 93 G HN 0.170 nan 8.290 nan 0.000 0.576 94 I N 2.447 123.060 120.570 0.072 0.000 2.378 94 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 94 I C -1.953 174.289 176.117 0.207 0.000 0.992 94 I CA -1.794 59.577 61.300 0.119 0.000 1.154 94 I CB 2.114 40.189 38.000 0.126 0.000 1.315 94 I HN 0.288 nan 8.210 nan 0.000 0.448 95 P HA 0.239 nan 4.420 nan 0.000 0.277 95 P C -1.192 176.222 177.300 0.189 0.000 1.240 95 P CA -0.239 62.958 63.100 0.161 0.000 0.798 95 P CB 0.475 32.226 31.700 0.085 0.000 0.979 96 H N 1.931 120.973 119.070 -0.047 0.000 2.504 96 H HA 0.399 4.954 4.556 -0.001 0.000 0.322 96 H C -2.109 173.050 175.328 -0.281 0.000 1.055 96 H CA -2.044 53.776 56.048 -0.381 0.000 1.231 96 H CB 0.535 30.017 29.762 -0.468 0.000 1.417 96 H HN 0.205 nan 8.280 nan 0.000 0.472 97 P HA 0.102 nan 4.420 nan 0.000 0.271 97 P C 0.237 177.163 177.300 -0.622 0.000 1.233 97 P CA -0.053 62.743 63.100 -0.506 0.000 0.764 97 P CB 1.311 32.782 31.700 -0.381 0.000 0.825 98 A N 4.119 126.758 122.820 -0.303 0.000 1.969 98 A HA -0.038 4.282 4.320 -0.001 0.000 0.218 98 A C 2.257 179.721 177.584 -0.200 0.000 1.169 98 A CA 1.783 53.700 52.037 -0.199 0.000 0.635 98 A CB -1.345 17.608 19.000 -0.078 0.000 0.810 98 A HN 0.573 nan 8.150 nan 0.000 0.445 99 G N 0.138 108.831 108.800 -0.178 0.000 2.440 99 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 99 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 99 G C 1.428 176.234 174.900 -0.156 0.000 1.154 99 G CA 1.238 46.255 45.100 -0.137 0.000 0.767 99 G HN 0.425 nan 8.290 nan 0.000 0.552 100 L N 1.943 123.044 121.223 -0.204 0.000 2.034 100 L HA -0.218 4.122 4.340 -0.001 0.000 0.217 100 L C 2.906 179.662 176.870 -0.190 0.000 1.077 100 L CA 2.877 57.610 54.840 -0.179 0.000 0.769 100 L CB -0.707 41.215 42.059 -0.229 0.000 0.890 100 L HN 0.528 nan 8.230 nan 0.000 0.435 101 K N -0.557 119.712 120.400 -0.218 0.000 2.280 101 K HA -0.182 4.137 4.320 -0.001 0.000 0.202 101 K C 1.449 177.905 176.600 -0.241 0.000 1.047 101 K CA 1.457 57.597 56.287 -0.246 0.000 0.942 101 K CB -0.314 32.056 32.500 -0.216 0.000 0.739 101 K HN 0.457 nan 8.250 nan 0.000 0.457 102 K N 0.831 121.125 120.400 -0.177 0.000 2.426 102 K HA 0.068 4.387 4.320 -0.001 0.000 0.193 102 K C -0.066 176.449 176.600 -0.142 0.000 1.028 102 K CA 0.028 56.228 56.287 -0.145 0.000 1.047 102 K CB -0.135 32.305 32.500 -0.101 0.000 0.821 102 K HN 0.286 nan 8.250 nan 0.000 0.513 103 N N 1.888 120.498 118.700 -0.151 0.000 2.513 103 N HA 0.013 4.753 4.740 -0.001 0.000 0.268 103 N C 0.505 175.924 175.510 -0.152 0.000 1.180 103 N CA -0.155 52.822 53.050 -0.122 0.000 0.948 103 N CB 0.796 39.236 38.487 -0.078 0.000 1.083 103 N HN -0.051 nan 8.380 nan 0.000 0.455 104 K N 0.382 120.713 120.400 -0.115 0.000 2.280 104 K HA 0.015 4.335 4.320 -0.001 0.000 0.202 104 K C -0.265 176.291 176.600 -0.074 0.000 1.047 104 K CA 0.826 57.047 56.287 -0.109 0.000 0.942 104 K CB 0.255 32.701 32.500 -0.091 0.000 0.739 104 K HN 0.328 nan 8.250 nan 0.000 0.457 105 S N -0.277 115.330 115.700 -0.155 0.000 2.614 105 S HA 0.363 4.832 4.470 -0.001 0.000 0.275 105 S C -1.410 172.995 174.600 -0.324 0.000 1.161 105 S CA -0.877 57.172 58.200 -0.252 0.000 0.969 105 S CB 2.287 65.136 63.200 -0.586 0.000 1.059 105 S HN -0.190 nan 8.310 nan 0.000 0.482 106 V N 3.228 122.989 119.914 -0.254 0.000 2.444 106 V HA 0.534 4.653 4.120 -0.001 0.000 0.294 106 V C -0.181 175.882 176.094 -0.052 0.000 1.022 106 V CA -0.373 61.880 62.300 -0.078 0.000 0.850 106 V CB 1.999 33.788 31.823 -0.056 0.000 0.992 106 V HN 0.896 nan 8.190 nan 0.000 0.426 107 T N 4.566 119.186 114.554 0.110 0.000 2.824 107 T HA 0.576 4.925 4.350 -0.001 0.000 0.280 107 T C -0.293 174.390 174.700 -0.029 0.000 0.995 107 T CA -0.356 61.787 62.100 0.072 0.000 1.009 107 T CB 1.683 70.665 68.868 0.191 0.000 0.955 107 T HN 0.348 nan 8.240 nan 0.000 0.452 108 V N 4.861 124.729 119.914 -0.077 0.000 2.394 108 V HA 0.508 4.627 4.120 -0.001 0.000 0.282 108 V C -0.335 175.705 176.094 -0.090 0.000 1.031 108 V CA -0.773 61.426 62.300 -0.168 0.000 0.881 108 V CB 0.919 32.667 31.823 -0.125 0.000 0.982 108 V HN 0.675 nan 8.190 nan 0.000 0.451 109 L N 3.645 124.774 121.223 -0.157 0.000 2.362 109 L HA 0.532 4.872 4.340 -0.001 0.000 0.275 109 L C -0.048 176.759 176.870 -0.106 0.000 0.998 109 L CA -0.523 54.257 54.840 -0.101 0.000 0.820 109 L CB 1.899 43.898 42.059 -0.099 0.000 1.270 109 L HN 0.558 nan 8.230 nan 0.000 0.415 110 D N 2.089 122.444 120.400 -0.075 0.000 2.383 110 D HA 0.090 4.729 4.640 -0.001 0.000 0.252 110 D C 0.096 176.331 176.300 -0.108 0.000 1.166 110 D CA 0.247 54.201 54.000 -0.077 0.000 0.879 110 D CB 2.004 42.770 40.800 -0.056 0.000 1.164 110 D HN 0.254 nan 8.370 nan 0.000 0.462 111 V N 3.841 123.660 119.914 -0.159 0.000 3.432 111 V HA 0.106 4.225 4.120 -0.001 0.000 0.298 111 V C 2.063 177.848 176.094 -0.515 0.000 1.464 111 V CA 0.500 62.652 62.300 -0.248 0.000 1.046 111 V CB 0.939 32.648 31.823 -0.189 0.000 0.887 111 V HN 0.763 nan 8.190 nan 0.000 0.441 112 G N 0.365 108.902 108.800 -0.437 0.000 2.503 112 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.221 112 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.221 112 G C 1.064 175.590 174.900 -0.622 0.000 1.131 112 G CA 1.465 46.224 45.100 -0.568 0.000 0.756 112 G HN 0.499 nan 8.290 nan 0.000 0.572 113 D N 0.562 120.796 120.400 -0.277 0.000 2.218 113 D HA 0.048 4.688 4.640 -0.001 0.000 0.204 113 D C 2.734 178.865 176.300 -0.281 0.000 0.976 113 D CA 0.943 54.911 54.000 -0.052 0.000 0.853 113 D CB -0.373 40.454 40.800 0.045 0.000 0.939 113 D HN 0.309 nan 8.370 nan 0.000 0.481 114 A N 0.322 122.796 122.820 -0.576 0.000 1.927 114 A HA -0.268 4.051 4.320 -0.001 0.000 0.220 114 A C 1.751 178.923 177.584 -0.686 0.000 1.185 114 A CA 1.391 53.036 52.037 -0.654 0.000 0.639 114 A CB -1.144 17.259 19.000 -0.995 0.000 0.820 114 A HN 0.278 nan 8.150 nan 0.000 0.451 115 Y N -0.754 119.009 120.300 -0.895 0.000 2.315 115 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 115 Y C 1.895 177.402 175.900 -0.656 0.000 1.154 115 Y CA 0.441 58.002 58.100 -0.899 0.000 1.229 115 Y CB -1.417 36.449 38.460 -0.990 0.000 0.980 115 Y HN 0.407 nan 8.280 nan 0.000 0.540 116 F N -0.224 119.812 119.950 0.144 0.000 2.802 116 F HA -0.051 4.476 4.527 -0.000 0.000 0.300 116 F C 2.318 178.199 175.800 0.135 0.000 1.168 116 F CA 0.634 58.725 58.000 0.153 0.000 1.433 116 F CB -0.589 38.489 39.000 0.130 0.000 1.115 116 F HN 0.054 nan 8.300 nan 0.000 0.582 117 S N -0.720 115.086 115.700 0.178 0.000 2.395 117 S HA 0.018 4.488 4.470 -0.001 0.000 0.225 117 S C 0.763 175.477 174.600 0.191 0.000 1.027 117 S CA 0.059 58.372 58.200 0.187 0.000 0.965 117 S CB -0.780 62.540 63.200 0.199 0.000 0.812 117 S HN -0.008 nan 8.310 nan 0.000 0.482 118 V N 4.375 124.400 119.914 0.185 0.000 2.686 118 V HA 0.374 4.494 4.120 -0.001 0.000 0.295 118 V C -2.401 173.801 176.094 0.181 0.000 1.055 118 V CA -1.777 60.637 62.300 0.190 0.000 1.050 118 V CB 0.872 32.830 31.823 0.225 0.000 0.984 118 V HN 0.299 nan 8.190 nan 0.000 0.482 119 P HA 0.286 nan 4.420 nan 0.000 0.296 119 P C -0.542 176.848 177.300 0.151 0.000 1.306 119 P CA -0.427 62.768 63.100 0.158 0.000 0.818 119 P CB 1.067 32.844 31.700 0.128 0.000 0.969 120 L N 3.139 124.465 121.223 0.173 0.000 2.380 120 L HA 0.154 4.493 4.340 -0.001 0.000 0.273 120 L C 0.583 177.528 176.870 0.125 0.000 1.138 120 L CA -0.067 54.866 54.840 0.155 0.000 0.832 120 L CB 0.465 42.648 42.059 0.206 0.000 1.124 120 L HN 0.387 nan 8.230 nan 0.000 0.454 121 D N 3.679 124.129 120.400 0.084 0.000 2.581 121 D HA -0.141 4.498 4.640 -0.001 0.000 0.238 121 D C 1.130 177.506 176.300 0.127 0.000 1.145 121 D CA 0.433 54.484 54.000 0.085 0.000 0.866 121 D CB 0.848 41.671 40.800 0.039 0.000 1.151 121 D HN 0.482 nan 8.370 nan 0.000 0.500 122 E N 2.877 123.134 120.200 0.095 0.000 2.130 122 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 122 E C 0.852 177.491 176.600 0.064 0.000 0.998 122 E CA 1.030 57.476 56.400 0.076 0.000 0.806 122 E CB 0.162 29.896 29.700 0.057 0.000 0.738 122 E HN 0.607 nan 8.360 nan 0.000 0.459 123 D N -0.921 119.526 120.400 0.078 0.000 2.269 123 D HA -0.115 4.525 4.640 -0.001 0.000 0.208 123 D C 1.664 178.013 176.300 0.082 0.000 0.963 123 D CA 0.374 54.413 54.000 0.065 0.000 0.864 123 D CB -0.255 40.593 40.800 0.081 0.000 0.936 123 D HN 0.179 nan 8.370 nan 0.000 0.505 124 F N 2.441 122.372 119.950 -0.031 0.000 2.219 124 F HA -0.051 4.476 4.527 -0.001 0.000 0.294 124 F C 2.142 177.884 175.800 -0.096 0.000 1.086 124 F CA 0.615 58.601 58.000 -0.023 0.000 1.330 124 F CB 0.123 39.071 39.000 -0.087 0.000 1.047 124 F HN -0.202 nan 8.300 nan 0.000 0.495 125 R N 1.420 121.963 120.500 0.072 0.000 2.208 125 R HA -0.304 4.035 4.340 -0.001 0.000 0.262 125 R C 2.037 178.255 176.300 -0.138 0.000 1.166 125 R CA 2.069 58.181 56.100 0.019 0.000 0.987 125 R CB -1.836 28.509 30.300 0.076 0.000 0.887 125 R HN 0.470 nan 8.270 nan 0.000 0.459 126 K N 0.252 120.467 120.400 -0.309 0.000 2.211 126 K HA -0.165 4.154 4.320 -0.001 0.000 0.204 126 K C 1.548 177.890 176.600 -0.430 0.000 1.047 126 K CA 1.523 57.611 56.287 -0.332 0.000 0.935 126 K CB -0.347 31.938 32.500 -0.358 0.000 0.728 126 K HN 0.167 nan 8.250 nan 0.000 0.452 127 Y N 2.631 122.611 120.300 -0.534 0.000 2.352 127 Y HA -0.100 4.450 4.550 -0.001 0.000 0.292 127 Y C 2.432 178.142 175.900 -0.316 0.000 1.136 127 Y CA 1.474 59.136 58.100 -0.731 0.000 1.227 127 Y CB -0.594 37.138 38.460 -1.213 0.000 0.991 127 Y HN 0.350 nan 8.280 nan 0.000 0.545 128 T N -1.772 112.767 114.554 -0.025 0.000 3.317 128 T HA 0.450 4.799 4.350 -0.001 0.000 0.250 128 T C 0.718 175.662 174.700 0.407 0.000 1.106 128 T CA 0.004 62.274 62.100 0.283 0.000 0.986 128 T CB -0.869 68.183 68.868 0.307 0.000 1.010 128 T HN 0.203 nan 8.240 nan 0.000 0.560 129 A N 1.721 124.677 122.820 0.226 0.000 2.462 129 A HA 0.575 4.894 4.320 -0.001 0.000 0.243 129 A C -0.113 177.613 177.584 0.236 0.000 1.076 129 A CA -0.584 51.543 52.037 0.149 0.000 0.773 129 A CB -0.351 18.701 19.000 0.087 0.000 1.010 129 A HN 0.841 nan 8.150 nan 0.000 0.493 130 F N -0.793 119.235 119.950 0.131 0.000 2.619 130 F HA 0.734 5.260 4.527 -0.001 0.000 0.308 130 F C -0.306 175.532 175.800 0.063 0.000 1.097 130 F CA -0.750 57.291 58.000 0.067 0.000 0.953 130 F CB 1.177 40.201 39.000 0.040 0.000 1.287 130 F HN 0.392 nan 8.300 nan 0.000 0.446 131 T N 3.061 117.733 114.554 0.197 0.000 2.945 131 T HA 0.618 4.967 4.350 -0.001 0.000 0.286 131 T C -0.324 174.468 174.700 0.153 0.000 1.025 131 T CA -0.635 61.521 62.100 0.093 0.000 1.039 131 T CB 1.601 70.477 68.868 0.012 0.000 1.068 131 T HN 0.560 nan 8.240 nan 0.000 0.497 132 I N 3.939 124.571 120.570 0.103 0.000 2.428 132 I HA 0.268 4.438 4.170 -0.001 0.000 0.279 132 I C -2.067 174.059 176.117 0.015 0.000 1.040 132 I CA -2.349 59.002 61.300 0.084 0.000 1.171 132 I CB 1.264 39.345 38.000 0.135 0.000 1.312 132 I HN 0.321 nan 8.210 nan 0.000 0.470 133 P HA -0.033 nan 4.420 nan 0.000 0.272 133 P C -0.246 177.036 177.300 -0.029 0.000 1.243 133 P CA 0.038 63.123 63.100 -0.025 0.000 0.803 133 P CB 0.763 32.446 31.700 -0.028 0.000 0.974 134 S N -0.476 115.204 115.700 -0.033 0.000 2.536 134 S HA 0.505 4.975 4.470 -0.001 0.000 0.287 134 S C -0.253 174.328 174.600 -0.032 0.000 1.101 134 S CA -0.931 57.249 58.200 -0.033 0.000 0.950 134 S CB 0.420 63.600 63.200 -0.034 0.000 1.056 134 S HN 0.216 nan 8.310 nan 0.000 0.481 135 I N 3.518 124.069 120.570 -0.031 0.000 2.692 135 I HA 0.154 4.323 4.170 -0.001 0.000 0.284 135 I C 1.173 177.276 176.117 -0.024 0.000 1.159 135 I CA 0.140 61.423 61.300 -0.028 0.000 1.423 135 I CB -0.010 37.974 38.000 -0.028 0.000 1.380 135 I HN 0.960 nan 8.210 nan 0.000 0.580 136 N N 5.525 124.212 118.700 -0.022 0.000 2.708 136 N HA -0.293 4.447 4.740 -0.001 0.000 0.251 136 N C 0.108 175.605 175.510 -0.023 0.000 1.017 136 N CA 1.088 54.126 53.050 -0.020 0.000 0.742 136 N CB -1.049 37.428 38.487 -0.016 0.000 0.943 136 N HN 0.856 nan 8.380 nan 0.000 0.539 137 N N -1.547 117.137 118.700 -0.027 0.000 2.644 137 N HA -0.296 4.444 4.740 -0.001 0.000 0.248 137 N C 0.673 176.166 175.510 -0.029 0.000 1.150 137 N CA 1.171 54.203 53.050 -0.030 0.000 0.727 137 N CB -0.784 37.685 38.487 -0.031 0.000 1.091 137 N HN 0.656 nan 8.380 nan 0.000 0.556 138 E N 0.211 120.395 120.200 -0.027 0.000 2.114 138 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 138 E C 1.347 177.929 176.600 -0.030 0.000 1.008 138 E CA 2.008 58.392 56.400 -0.026 0.000 0.810 138 E CB 0.148 29.833 29.700 -0.025 0.000 0.739 138 E HN 0.739 nan 8.360 nan 0.000 0.456 139 T N -3.652 110.882 114.554 -0.033 0.000 2.778 139 T HA 0.571 4.920 4.350 -0.001 0.000 0.293 139 T C -2.801 171.873 174.700 -0.044 0.000 1.144 139 T CA -1.890 60.187 62.100 -0.038 0.000 1.010 139 T CB 1.618 70.463 68.868 -0.038 0.000 1.325 139 T HN -0.321 nan 8.240 nan 0.000 0.515 140 P HA 0.456 nan 4.420 nan 0.000 0.288 140 P C 0.256 177.517 177.300 -0.064 0.000 1.267 140 P CA -0.101 62.964 63.100 -0.060 0.000 0.815 140 P CB 0.583 32.242 31.700 -0.067 0.000 0.989 141 G N 2.538 111.301 108.800 -0.062 0.000 2.484 141 G HA2 0.132 4.092 3.960 -0.001 0.000 0.235 141 G HA3 0.132 4.092 3.960 -0.001 0.000 0.235 141 G C -0.076 174.774 174.900 -0.084 0.000 1.282 141 G CA -0.426 44.641 45.100 -0.056 0.000 0.857 141 G HN 0.447 nan 8.290 nan 0.000 0.571 142 I N 2.336 122.865 120.570 -0.068 0.000 2.421 142 I HA 0.111 4.280 4.170 -0.001 0.000 0.291 142 I C 0.842 176.821 176.117 -0.230 0.000 1.089 142 I CA 0.170 61.378 61.300 -0.152 0.000 1.354 142 I CB 0.267 38.231 38.000 -0.060 0.000 1.413 142 I HN 0.220 nan 8.210 nan 0.000 0.513 143 R N 6.345 126.634 120.500 -0.353 0.000 2.312 143 R HA 0.543 4.883 4.340 -0.001 0.000 0.311 143 R C -1.211 174.758 176.300 -0.552 0.000 1.004 143 R CA -0.713 55.183 56.100 -0.341 0.000 0.902 143 R CB 1.514 31.679 30.300 -0.225 0.000 1.073 143 R HN 0.411 nan 8.270 nan 0.000 0.457 144 Y N 0.152 120.139 120.300 -0.521 0.000 2.634 144 Y HA 0.304 4.853 4.550 -0.001 0.000 0.340 144 Y C 0.278 175.842 175.900 -0.559 0.000 1.058 144 Y CA -0.698 57.039 58.100 -0.605 0.000 1.081 144 Y CB 2.160 40.037 38.460 -0.971 0.000 1.295 144 Y HN 0.475 nan 8.280 nan 0.000 0.487 145 Q N 0.189 119.922 119.800 -0.113 0.000 2.565 145 Q HA 0.415 4.754 4.340 -0.001 0.000 0.294 145 Q C -2.177 173.896 176.000 0.122 0.000 1.005 145 Q CA -0.883 54.941 55.803 0.036 0.000 0.771 145 Q CB 1.996 30.755 28.738 0.035 0.000 1.486 145 Q HN 0.706 nan 8.270 nan 0.000 0.422 146 Y N 1.378 121.780 120.300 0.171 0.000 2.308 146 Y HA 0.263 4.813 4.550 -0.001 0.000 0.329 146 Y C 0.654 176.644 175.900 0.151 0.000 1.111 146 Y CA 0.353 58.577 58.100 0.206 0.000 1.179 146 Y CB 1.445 40.068 38.460 0.272 0.000 1.201 146 Y HN 0.748 nan 8.280 nan 0.000 0.483 147 N N 0.728 119.578 118.700 0.250 0.000 2.482 147 N HA 0.072 4.811 4.740 -0.001 0.000 0.179 147 N C -0.214 175.449 175.510 0.255 0.000 1.039 147 N CA 0.218 53.385 53.050 0.194 0.000 0.884 147 N CB 0.617 39.179 38.487 0.126 0.000 1.113 147 N HN 0.382 nan 8.380 nan 0.000 0.440 148 V N -0.610 119.522 119.914 0.364 0.000 3.177 148 V HA 0.441 4.560 4.120 -0.001 0.000 0.319 148 V C -0.176 176.184 176.094 0.443 0.000 1.125 148 V CA -1.186 61.344 62.300 0.384 0.000 1.029 148 V CB 1.052 33.136 31.823 0.436 0.000 1.119 148 V HN -0.026 nan 8.190 nan 0.000 0.452 149 L N 3.302 124.693 121.223 0.280 0.000 2.559 149 L HA 0.277 4.616 4.340 -0.001 0.000 0.274 149 L C -2.016 174.978 176.870 0.207 0.000 1.205 149 L CA -1.043 53.891 54.840 0.157 0.000 0.907 149 L CB 0.262 42.283 42.059 -0.063 0.000 1.153 149 L HN 0.605 nan 8.230 nan 0.000 0.490 150 P HA 0.176 nan 4.420 nan 0.000 0.278 150 P C -1.297 176.107 177.300 0.175 0.000 1.258 150 P CA -0.712 62.355 63.100 -0.054 0.000 0.811 150 P CB 0.756 32.016 31.700 -0.734 0.000 1.063 151 Q N -0.148 119.917 119.800 0.442 0.000 2.303 151 Q HA 0.504 4.844 4.340 -0.001 0.000 0.257 151 Q C 0.740 177.002 176.000 0.437 0.000 0.941 151 Q CA 0.160 56.235 55.803 0.454 0.000 0.931 151 Q CB 0.821 29.888 28.738 0.548 0.000 1.215 151 Q HN 0.876 nan 8.270 nan 0.000 0.437 152 G N 2.507 111.518 108.800 0.351 0.000 2.284 152 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.201 152 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.201 152 G C -0.855 174.253 174.900 0.346 0.000 0.998 152 G CA -0.588 44.776 45.100 0.441 0.000 0.651 152 G HN 0.610 nan 8.290 nan 0.000 0.489 153 W N 3.716 124.891 121.300 -0.208 0.000 2.387 153 W HA 0.718 5.377 4.660 -0.001 0.000 0.310 153 W C 1.086 177.357 176.519 -0.412 0.000 1.181 153 W CA -0.890 56.135 57.345 -0.534 0.000 1.333 153 W CB 0.660 29.533 29.460 -0.979 0.000 1.286 153 W HN 0.077 nan 8.180 nan 0.000 0.455 154 K N 3.128 122.989 120.400 -0.899 0.000 2.286 154 K HA -0.159 4.160 4.320 -0.001 0.000 0.203 154 K C 2.064 177.870 176.600 -1.323 0.000 1.045 154 K CA 1.511 57.065 56.287 -1.222 0.000 0.935 154 K CB -0.155 31.212 32.500 -1.888 0.000 0.737 154 K HN 0.753 nan 8.250 nan 0.000 0.460 155 G N 0.015 107.540 108.800 -2.125 0.000 2.448 155 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 155 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 155 G C 1.446 175.559 174.900 -1.311 0.000 1.135 155 G CA 0.432 44.411 45.100 -1.868 0.000 0.784 155 G HN 0.157 nan 8.290 nan 0.000 0.543 156 S N 1.496 116.430 115.700 -1.277 0.000 2.359 156 S HA -0.092 4.378 4.470 -0.001 0.000 0.222 156 S C 0.177 174.349 174.600 -0.713 0.000 1.038 156 S CA 1.711 59.412 58.200 -0.831 0.000 1.051 156 S CB -0.656 61.949 63.200 -0.992 0.000 0.944 156 S HN 0.305 nan 8.310 nan 0.000 0.433 157 P HA 0.042 nan 4.420 nan 0.000 0.217 157 P C 1.360 178.543 177.300 -0.195 0.000 1.150 157 P CA 1.313 64.245 63.100 -0.280 0.000 0.832 157 P CB -0.216 31.353 31.700 -0.218 0.000 0.787 158 A N -0.569 122.073 122.820 -0.297 0.000 1.948 158 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 158 A C 2.219 179.672 177.584 -0.218 0.000 1.177 158 A CA 1.623 53.492 52.037 -0.280 0.000 0.636 158 A CB -1.595 17.152 19.000 -0.422 0.000 0.815 158 A HN 0.131 nan 8.150 nan 0.000 0.449 159 I N -2.736 117.754 120.570 -0.134 0.000 2.185 159 I HA -0.114 4.056 4.170 -0.001 0.000 0.235 159 I C 2.115 178.240 176.117 0.012 0.000 1.069 159 I CA 1.134 62.431 61.300 -0.005 0.000 1.354 159 I CB -0.432 37.619 38.000 0.085 0.000 1.093 159 I HN 0.341 nan 8.210 nan 0.000 0.411 160 F N 1.969 121.846 119.950 -0.121 0.000 2.440 160 F HA -0.309 4.217 4.527 -0.001 0.000 0.297 160 F C 2.364 178.129 175.800 -0.059 0.000 1.077 160 F CA 1.456 59.418 58.000 -0.062 0.000 1.462 160 F CB -0.545 38.446 39.000 -0.016 0.000 1.101 160 F HN 0.163 nan 8.300 nan 0.000 0.584 161 Q N 0.345 120.102 119.800 -0.072 0.000 1.954 161 Q HA -0.356 3.984 4.340 -0.001 0.000 0.215 161 Q C 2.492 178.359 176.000 -0.222 0.000 1.026 161 Q CA 3.506 59.238 55.803 -0.118 0.000 0.881 161 Q CB -0.440 28.239 28.738 -0.098 0.000 0.977 161 Q HN 0.532 nan 8.270 nan 0.000 0.416 162 S N -0.094 115.487 115.700 -0.199 0.000 2.381 162 S HA -0.258 4.212 4.470 -0.001 0.000 0.230 162 S C 2.070 176.493 174.600 -0.296 0.000 1.052 162 S CA 1.902 59.986 58.200 -0.193 0.000 1.068 162 S CB -0.932 62.183 63.200 -0.142 0.000 0.918 162 S HN 0.480 nan 8.310 nan 0.000 0.448 163 S N 1.955 117.377 115.700 -0.464 0.000 2.382 163 S HA -0.009 4.461 4.470 -0.001 0.000 0.228 163 S C 1.823 175.958 174.600 -0.776 0.000 1.027 163 S CA 1.473 59.284 58.200 -0.647 0.000 0.991 163 S CB -0.485 62.191 63.200 -0.873 0.000 0.823 163 S HN 0.570 nan 8.310 nan 0.000 0.469 164 M N 1.837 120.966 119.600 -0.784 0.000 2.349 164 M HA 0.068 4.548 4.480 -0.001 0.000 0.266 164 M C 1.839 177.949 176.300 -0.318 0.000 1.076 164 M CA 1.232 56.262 55.300 -0.450 0.000 1.126 164 M CB -0.821 31.700 32.600 -0.132 0.000 1.392 164 M HN 0.076 nan 8.290 nan 0.000 0.440 165 T N 0.795 115.188 114.554 -0.267 0.000 2.915 165 T HA -0.075 4.275 4.350 -0.001 0.000 0.269 165 T C 1.659 176.239 174.700 -0.200 0.000 1.071 165 T CA 1.087 63.077 62.100 -0.182 0.000 1.132 165 T CB -0.039 68.751 68.868 -0.128 0.000 0.878 165 T HN 0.322 nan 8.240 nan 0.000 0.479 166 K N 1.216 121.453 120.400 -0.271 0.000 2.067 166 K HA 0.224 4.544 4.320 -0.001 0.000 0.203 166 K C 2.151 178.494 176.600 -0.428 0.000 1.048 166 K CA 0.691 56.837 56.287 -0.234 0.000 0.954 166 K CB -0.890 31.507 32.500 -0.172 0.000 0.737 166 K HN 0.354 nan 8.250 nan 0.000 0.444 167 I N 1.349 121.415 120.570 -0.840 0.000 2.185 167 I HA -0.297 3.872 4.170 -0.001 0.000 0.246 167 I C 2.177 177.910 176.117 -0.639 0.000 1.088 167 I CA 1.375 61.820 61.300 -1.425 0.000 1.347 167 I CB -0.291 37.027 38.000 -1.137 0.000 1.041 167 I HN 0.019 nan 8.210 nan 0.000 0.415 168 L N -0.451 120.557 121.223 -0.359 0.000 2.249 168 L HA -0.072 4.268 4.340 -0.001 0.000 0.207 168 L C 2.513 179.336 176.870 -0.078 0.000 1.090 168 L CA 0.331 55.066 54.840 -0.175 0.000 0.802 168 L CB -0.619 41.371 42.059 -0.115 0.000 0.947 168 L HN 0.265 nan 8.230 nan 0.000 0.453 169 E N 1.492 121.642 120.200 -0.084 0.000 2.164 169 E HA -0.277 4.073 4.350 -0.001 0.000 0.233 169 E C -0.646 175.953 176.600 -0.001 0.000 1.073 169 E CA 2.857 59.240 56.400 -0.028 0.000 0.941 169 E CB -1.282 28.410 29.700 -0.014 0.000 0.820 169 E HN 0.271 nan 8.360 nan 0.000 0.486 170 P HA -0.167 nan 4.420 nan 0.000 0.215 170 P C 1.816 179.103 177.300 -0.022 0.000 1.157 170 P CA 1.388 64.509 63.100 0.036 0.000 0.868 170 P CB -0.583 31.194 31.700 0.129 0.000 0.788 171 F N 1.372 121.156 119.950 -0.276 0.000 2.202 171 F HA -0.165 4.362 4.527 -0.001 0.000 0.301 171 F C 2.418 178.138 175.800 -0.132 0.000 1.082 171 F CA 1.502 59.321 58.000 -0.301 0.000 1.313 171 F CB -0.354 38.360 39.000 -0.476 0.000 1.024 171 F HN -0.259 nan 8.300 nan 0.000 0.495 172 R N 0.148 120.657 120.500 0.015 0.000 2.062 172 R HA -0.135 4.204 4.340 -0.001 0.000 0.229 172 R C 2.370 178.614 176.300 -0.095 0.000 1.128 172 R CA 1.301 57.387 56.100 -0.023 0.000 0.960 172 R CB -0.572 29.744 30.300 0.026 0.000 0.855 172 R HN 0.217 nan 8.270 nan 0.000 0.432 173 K N 1.377 121.737 120.400 -0.067 0.000 2.034 173 K HA -0.253 4.067 4.320 -0.001 0.000 0.214 173 K C 1.971 178.514 176.600 -0.094 0.000 1.051 173 K CA 1.920 58.172 56.287 -0.058 0.000 0.931 173 K CB -0.002 32.482 32.500 -0.027 0.000 0.715 173 K HN 0.257 nan 8.250 nan 0.000 0.446 174 Q N -0.457 119.259 119.800 -0.139 0.000 2.369 174 Q HA -0.060 4.279 4.340 -0.001 0.000 0.206 174 Q C -0.091 175.760 176.000 -0.247 0.000 0.963 174 Q CA 0.918 56.620 55.803 -0.168 0.000 0.894 174 Q CB 0.156 28.802 28.738 -0.152 0.000 0.965 174 Q HN 0.332 nan 8.270 nan 0.000 0.475 175 N N -0.190 118.304 118.700 -0.343 0.000 2.679 175 N HA 0.136 4.876 4.740 -0.001 0.000 0.302 175 N C -2.395 173.001 175.510 -0.190 0.000 1.941 175 N CA -0.985 51.862 53.050 -0.338 0.000 0.875 175 N CB 1.220 39.314 38.487 -0.654 0.000 1.278 175 N HN -0.074 nan 8.380 nan 0.000 0.490 176 P HA -0.175 nan 4.420 nan 0.000 0.219 176 P C -0.239 177.034 177.300 -0.046 0.000 1.145 176 P CA 1.361 64.421 63.100 -0.068 0.000 0.813 176 P CB 0.179 31.846 31.700 -0.056 0.000 0.771 177 D N -1.285 119.087 120.400 -0.047 0.000 2.643 177 D HA 0.208 4.848 4.640 -0.001 0.000 0.244 177 D C 0.305 176.606 176.300 0.002 0.000 1.257 177 D CA 0.047 54.034 54.000 -0.022 0.000 0.831 177 D CB 0.340 41.127 40.800 -0.021 0.000 1.043 177 D HN 0.211 nan 8.370 nan 0.000 0.488 178 I N 1.101 121.678 120.570 0.012 0.000 2.433 178 I HA 0.269 4.438 4.170 -0.001 0.000 0.292 178 I C -0.144 176.026 176.117 0.087 0.000 1.001 178 I CA -0.943 60.403 61.300 0.077 0.000 1.119 178 I CB 2.541 40.621 38.000 0.134 0.000 1.289 178 I HN -0.347 nan 8.210 nan 0.000 0.438 179 V N 7.213 127.185 119.914 0.096 0.000 2.370 179 V HA 0.399 4.518 4.120 -0.001 0.000 0.279 179 V C -0.103 176.073 176.094 0.137 0.000 1.029 179 V CA -0.446 61.905 62.300 0.086 0.000 0.870 179 V CB 1.582 33.424 31.823 0.032 0.000 0.984 179 V HN 0.429 nan 8.190 nan 0.000 0.451 180 I N 5.999 126.654 120.570 0.142 0.000 2.382 180 I HA 0.396 4.566 4.170 -0.001 0.000 0.285 180 I C -0.909 175.347 176.117 0.230 0.000 1.007 180 I CA -0.337 61.059 61.300 0.160 0.000 1.142 180 I CB 1.136 39.201 38.000 0.108 0.000 1.289 180 I HN 0.601 nan 8.210 nan 0.000 0.453 181 Y N 6.398 126.788 120.300 0.150 0.000 2.393 181 Y HA 0.561 5.111 4.550 -0.001 0.000 0.341 181 Y C -0.497 175.594 175.900 0.318 0.000 0.988 181 Y CA -0.991 57.220 58.100 0.185 0.000 1.078 181 Y CB 1.553 40.095 38.460 0.137 0.000 1.203 181 Y HN 0.614 nan 8.280 nan 0.000 0.453 182 Q N 5.598 125.180 119.800 -0.363 0.000 2.316 182 Q HA 0.425 4.765 4.340 -0.001 0.000 0.264 182 Q C -2.370 173.384 176.000 -0.410 0.000 0.987 182 Q CA -0.808 54.870 55.803 -0.208 0.000 0.852 182 Q CB 1.672 30.372 28.738 -0.063 0.000 1.287 182 Q HN 0.771 nan 8.270 nan 0.000 0.448 183 Y N 6.562 126.769 120.300 -0.155 0.000 2.322 183 Y HA 0.342 4.892 4.550 -0.001 0.000 0.324 183 Y C -0.034 175.927 175.900 0.101 0.000 1.027 183 Y CA -0.458 57.591 58.100 -0.086 0.000 1.179 183 Y CB 0.870 39.333 38.460 0.004 0.000 1.136 183 Y HN 0.984 nan 8.280 nan 0.000 0.449 184 M N 1.436 120.846 119.600 -0.317 0.000 7.319 184 M HA -0.388 4.091 4.480 -0.001 0.000 0.305 184 M C 0.093 176.470 176.300 0.129 0.000 0.480 184 M CA 2.149 57.379 55.300 -0.117 0.000 1.311 184 M CB -1.185 31.452 32.600 0.061 0.000 0.421 184 M HN 0.640 nan 8.290 nan 0.000 0.673 185 D N 0.965 121.490 120.400 0.207 0.000 2.349 185 D HA 0.154 4.794 4.640 -0.001 0.000 0.215 185 D C 0.032 176.354 176.300 0.036 0.000 1.016 185 D CA 0.663 54.737 54.000 0.123 0.000 0.870 185 D CB -0.010 40.850 40.800 0.100 0.000 0.917 185 D HN 0.362 nan 8.370 nan 0.000 0.524 186 D N 0.496 120.969 120.400 0.121 0.000 2.268 186 D HA 0.295 4.934 4.640 -0.001 0.000 0.249 186 D C -0.322 175.943 176.300 -0.058 0.000 1.008 186 D CA -0.574 53.427 54.000 0.002 0.000 0.939 186 D CB 2.249 43.038 40.800 -0.019 0.000 1.170 186 D HN -0.135 nan 8.370 nan 0.000 0.468 187 L N 1.700 122.802 121.223 -0.201 0.000 2.333 187 L HA 0.309 4.648 4.340 -0.001 0.000 0.280 187 L C -1.391 175.288 176.870 -0.318 0.000 1.004 187 L CA -0.799 53.955 54.840 -0.142 0.000 0.820 187 L CB 0.829 42.827 42.059 -0.101 0.000 1.247 187 L HN 0.233 nan 8.230 nan 0.000 0.416 188 Y N 4.044 124.388 120.300 0.073 0.000 2.341 188 Y HA 0.565 5.114 4.550 -0.001 0.000 0.340 188 Y C 0.019 175.979 175.900 0.100 0.000 0.997 188 Y CA -0.741 57.427 58.100 0.114 0.000 1.149 188 Y CB 1.449 40.030 38.460 0.202 0.000 1.171 188 Y HN 0.237 nan 8.280 nan 0.000 0.494 189 V N 3.014 123.015 119.914 0.144 0.000 2.409 189 V HA 0.757 4.876 4.120 -0.001 0.000 0.290 189 V C 0.204 176.431 176.094 0.223 0.000 1.017 189 V CA -0.862 61.526 62.300 0.146 0.000 0.841 189 V CB 1.331 33.186 31.823 0.053 0.000 1.003 189 V HN 0.921 nan 8.190 nan 0.000 0.426 190 G N 2.671 111.588 108.800 0.195 0.000 2.452 190 G HA2 0.765 4.725 3.960 -0.001 0.000 0.324 190 G HA3 0.765 4.725 3.960 -0.001 0.000 0.324 190 G C -0.544 174.458 174.900 0.170 0.000 1.214 190 G CA -0.319 44.877 45.100 0.161 0.000 0.947 190 G HN 1.000 nan 8.290 nan 0.000 0.478 191 S N -0.055 115.742 115.700 0.162 0.000 2.550 191 S HA 0.428 4.897 4.470 -0.001 0.000 0.270 191 S C -0.717 173.906 174.600 0.038 0.000 1.145 191 S CA -0.833 57.455 58.200 0.145 0.000 0.852 191 S CB 2.313 65.688 63.200 0.292 0.000 1.119 191 S HN 0.415 nan 8.310 nan 0.000 0.465 192 D N 1.500 121.912 120.400 0.020 0.000 2.395 192 D HA 0.223 4.863 4.640 -0.001 0.000 0.226 192 D C 0.475 176.778 176.300 0.005 0.000 1.146 192 D CA 0.016 54.007 54.000 -0.015 0.000 0.830 192 D CB 0.108 40.893 40.800 -0.024 0.000 0.958 192 D HN 0.407 nan 8.370 nan 0.000 0.501 193 L N 0.959 122.214 121.223 0.052 0.000 2.474 193 L HA 0.019 4.359 4.340 -0.001 0.000 0.259 193 L C 1.266 178.166 176.870 0.050 0.000 1.232 193 L CA -0.040 54.841 54.840 0.068 0.000 0.821 193 L CB 0.521 42.657 42.059 0.129 0.000 1.108 193 L HN 0.004 nan 8.230 nan 0.000 0.495 194 E N 0.688 120.917 120.200 0.048 0.000 2.418 194 E HA -0.087 4.263 4.350 -0.001 0.000 0.261 194 E C 0.916 177.559 176.600 0.072 0.000 1.070 194 E CA -0.365 56.056 56.400 0.035 0.000 0.931 194 E CB 0.879 30.598 29.700 0.031 0.000 0.954 194 E HN 0.408 nan 8.360 nan 0.000 0.439 195 I N 4.691 125.290 120.570 0.049 0.000 2.068 195 I HA -0.228 3.941 4.170 -0.001 0.000 0.238 195 I C 2.083 178.280 176.117 0.134 0.000 1.046 195 I CA 2.370 63.724 61.300 0.092 0.000 1.306 195 I CB -1.365 36.667 38.000 0.053 0.000 1.023 195 I HN 0.785 nan 8.210 nan 0.000 0.399 196 G N -0.905 107.947 108.800 0.087 0.000 2.442 196 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.219 196 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.219 196 G C 1.609 176.557 174.900 0.081 0.000 1.141 196 G CA 0.810 45.956 45.100 0.077 0.000 0.763 196 G HN 0.533 nan 8.290 nan 0.000 0.554 197 Q N -0.880 118.969 119.800 0.083 0.000 2.084 197 Q HA -0.155 4.184 4.340 -0.001 0.000 0.202 197 Q C 2.233 178.295 176.000 0.103 0.000 0.978 197 Q CA 1.642 57.492 55.803 0.079 0.000 0.844 197 Q CB -0.193 28.587 28.738 0.070 0.000 0.898 197 Q HN 0.785 nan 8.270 nan 0.000 0.426 198 H N 0.487 119.591 119.070 0.056 0.000 2.270 198 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 198 H C 1.991 177.367 175.328 0.079 0.000 1.077 198 H CA 1.826 57.917 56.048 0.072 0.000 1.294 198 H CB 0.166 29.969 29.762 0.068 0.000 1.371 198 H HN 0.048 nan 8.280 nan 0.000 0.491 199 R N -0.410 120.154 120.500 0.108 0.000 2.140 199 R HA -0.168 4.171 4.340 -0.001 0.000 0.250 199 R C 2.264 178.559 176.300 -0.009 0.000 1.150 199 R CA 1.984 58.109 56.100 0.043 0.000 0.966 199 R CB -1.103 29.251 30.300 0.090 0.000 0.869 199 R HN 0.440 nan 8.270 nan 0.000 0.445 200 T N 1.456 116.023 114.554 0.021 0.000 2.701 200 T HA -0.078 4.272 4.350 -0.001 0.000 0.263 200 T C 1.764 176.493 174.700 0.048 0.000 1.040 200 T CA 1.019 63.139 62.100 0.034 0.000 1.147 200 T CB -0.086 68.810 68.868 0.047 0.000 0.865 200 T HN 0.038 nan 8.240 nan 0.000 0.426 201 K N 0.828 121.263 120.400 0.058 0.000 2.218 201 K HA 0.022 4.342 4.320 -0.001 0.000 0.205 201 K C 2.007 178.692 176.600 0.141 0.000 1.046 201 K CA 0.854 57.249 56.287 0.180 0.000 0.933 201 K CB -0.780 31.825 32.500 0.174 0.000 0.728 201 K HN 0.323 nan 8.250 nan 0.000 0.454 202 I N 0.617 121.151 120.570 -0.060 0.000 2.162 202 I HA -0.231 3.939 4.170 -0.001 0.000 0.238 202 I C 2.332 178.404 176.117 -0.074 0.000 1.076 202 I CA 1.187 62.410 61.300 -0.128 0.000 1.353 202 I CB -0.354 37.542 38.000 -0.174 0.000 1.063 202 I HN 0.116 nan 8.210 nan 0.000 0.408 203 E N 0.992 121.176 120.200 -0.026 0.000 2.097 203 E HA -0.316 4.033 4.350 -0.001 0.000 0.196 203 E C 2.048 178.656 176.600 0.013 0.000 1.000 203 E CA 1.986 58.383 56.400 -0.005 0.000 0.804 203 E CB -0.308 29.398 29.700 0.009 0.000 0.740 203 E HN 0.524 nan 8.360 nan 0.000 0.454 204 E N -0.224 120.015 120.200 0.066 0.000 2.058 204 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 204 E C 2.203 178.899 176.600 0.160 0.000 0.997 204 E CA 1.396 57.882 56.400 0.143 0.000 0.801 204 E CB -0.402 29.475 29.700 0.295 0.000 0.746 204 E HN 0.395 nan 8.360 nan 0.000 0.450 205 L N 0.884 122.092 121.223 -0.026 0.000 2.042 205 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 205 L C 2.493 179.296 176.870 -0.112 0.000 1.076 205 L CA 1.615 56.228 54.840 -0.378 0.000 0.749 205 L CB -0.492 41.033 42.059 -0.889 0.000 0.893 205 L HN 0.262 nan 8.230 nan 0.000 0.432 206 R N -0.571 119.879 120.500 -0.084 0.000 2.103 206 R HA -0.210 4.129 4.340 -0.001 0.000 0.242 206 R C 2.158 178.467 176.300 0.015 0.000 1.142 206 R CA 1.351 57.429 56.100 -0.036 0.000 0.960 206 R CB -0.316 29.965 30.300 -0.031 0.000 0.858 206 R HN 0.545 nan 8.270 nan 0.000 0.439 207 Q N -0.221 119.585 119.800 0.011 0.000 2.020 207 Q HA -0.149 4.191 4.340 -0.001 0.000 0.202 207 Q C 2.106 178.124 176.000 0.031 0.000 0.982 207 Q CA 1.384 57.181 55.803 -0.010 0.000 0.838 207 Q CB -0.567 28.129 28.738 -0.071 0.000 0.899 207 Q HN 0.540 nan 8.270 nan 0.000 0.423 208 H N 0.204 119.331 119.070 0.093 0.000 2.289 208 H HA -0.167 4.389 4.556 -0.001 0.000 0.294 208 H C 2.112 177.625 175.328 0.308 0.000 1.095 208 H CA 1.292 57.467 56.048 0.211 0.000 1.256 208 H CB -0.114 29.748 29.762 0.166 0.000 1.359 208 H HN 0.120 nan 8.280 nan 0.000 0.487 209 L N 0.473 121.873 121.223 0.294 0.000 2.043 209 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 209 L C 2.731 179.764 176.870 0.272 0.000 1.075 209 L CA 1.018 56.001 54.840 0.238 0.000 0.752 209 L CB -1.423 40.684 42.059 0.081 0.000 0.891 209 L HN 0.222 nan 8.230 nan 0.000 0.432 210 L N -0.363 120.960 121.223 0.166 0.000 2.089 210 L HA -0.235 4.105 4.340 -0.001 0.000 0.213 210 L C 2.629 179.558 176.870 0.098 0.000 1.079 210 L CA 1.652 56.555 54.840 0.105 0.000 0.758 210 L CB -0.601 41.486 42.059 0.048 0.000 0.891 210 L HN 0.173 nan 8.230 nan 0.000 0.433 211 R N -1.591 118.967 120.500 0.096 0.000 2.148 211 R HA -0.118 4.222 4.340 -0.001 0.000 0.227 211 R C 1.919 178.165 176.300 -0.089 0.000 1.103 211 R CA 1.048 57.097 56.100 -0.084 0.000 0.983 211 R CB -0.763 29.355 30.300 -0.304 0.000 0.874 211 R HN 0.517 nan 8.270 nan 0.000 0.451 212 W N -0.853 120.481 121.300 0.058 0.000 3.290 212 W HA 0.279 4.939 4.660 -0.001 0.000 0.287 212 W C 0.757 177.319 176.519 0.072 0.000 1.288 212 W CA 0.754 58.144 57.345 0.075 0.000 1.725 212 W CB 0.568 30.088 29.460 0.100 0.000 1.103 212 W HN 0.361 nan 8.180 nan 0.000 0.670 213 G N 0.836 109.778 108.800 0.235 0.000 2.792 213 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.201 213 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.201 213 G C 0.236 175.202 174.900 0.110 0.000 1.322 213 G CA -0.306 44.884 45.100 0.149 0.000 0.910 213 G HN 0.026 nan 8.290 nan 0.000 0.535 214 L N 2.667 123.956 121.223 0.109 0.000 2.706 214 L HA 0.372 4.711 4.340 -0.001 0.000 0.282 214 L C 0.710 177.599 176.870 0.031 0.000 1.219 214 L CA 0.489 55.350 54.840 0.034 0.000 0.935 214 L CB -0.393 41.662 42.059 -0.007 0.000 1.204 214 L HN 0.277 nan 8.230 nan 0.000 0.491 232 Y N 2.180 122.477 120.300 -0.006 0.000 2.327 232 Y HA 0.681 5.231 4.550 -0.001 0.000 0.336 232 Y C -0.175 175.735 175.900 0.017 0.000 1.035 232 Y CA -1.124 56.979 58.100 0.005 0.000 1.165 232 Y CB 1.102 39.559 38.460 -0.004 0.000 1.181 232 Y HN 0.404 nan 8.280 nan 0.000 0.494 233 E N 7.358 127.594 120.200 0.061 0.000 2.102 233 E HA 0.413 4.763 4.350 -0.001 0.000 0.263 233 E C -1.391 174.973 176.600 -0.394 0.000 0.894 233 E CA -0.474 55.838 56.400 -0.146 0.000 0.746 233 E CB 0.661 30.358 29.700 -0.006 0.000 1.129 233 E HN 0.669 nan 8.360 nan 0.000 0.416 234 L N 2.735 123.647 121.223 -0.519 0.000 2.330 234 L HA 0.525 4.865 4.340 -0.001 0.000 0.271 234 L C -0.104 176.313 176.870 -0.756 0.000 1.013 234 L CA -1.096 53.447 54.840 -0.495 0.000 0.816 234 L CB 1.502 43.453 42.059 -0.180 0.000 1.287 234 L HN 0.444 nan 8.230 nan 0.000 0.435 235 H N 0.737 119.731 119.070 -0.126 0.000 2.418 235 H HA 0.211 4.767 4.556 -0.001 0.000 0.238 235 H C -2.171 172.780 175.328 -0.628 0.000 1.403 235 H CA -1.799 54.082 56.048 -0.278 0.000 1.419 235 H CB 1.013 30.689 29.762 -0.143 0.000 1.463 235 H HN 0.373 nan 8.280 nan 0.000 0.515 236 P HA -0.256 nan 4.420 nan 0.000 0.214 236 P C 1.623 178.288 177.300 -1.059 0.000 1.172 236 P CA 1.776 63.750 63.100 -1.876 0.000 0.925 236 P CB 0.255 31.302 31.700 -1.087 0.000 0.793 237 D N 0.114 120.207 120.400 -0.513 0.000 2.322 237 D HA -0.215 4.425 4.640 -0.001 0.000 0.210 237 D C 0.618 176.844 176.300 -0.123 0.000 0.983 237 D CA 1.417 55.270 54.000 -0.245 0.000 0.902 237 D CB -0.819 39.882 40.800 -0.166 0.000 0.905 237 D HN 0.264 nan 8.370 nan 0.000 0.483 238 K N -0.553 119.777 120.400 -0.116 0.000 2.965 238 K HA 0.110 4.430 4.320 -0.001 0.000 0.216 238 K C -0.293 176.458 176.600 0.252 0.000 1.164 238 K CA -0.497 55.822 56.287 0.054 0.000 1.153 238 K CB 0.073 32.611 32.500 0.063 0.000 1.045 238 K HN 0.070 nan 8.250 nan 0.000 0.460 239 W N 1.827 123.147 121.300 0.034 0.000 3.151 239 W HA 0.074 4.733 4.660 -0.001 0.000 0.424 239 W C 0.552 177.099 176.519 0.047 0.000 1.012 239 W CA -1.065 56.307 57.345 0.045 0.000 2.018 239 W CB -0.693 28.780 29.460 0.023 0.000 1.087 239 W HN 0.058 nan 8.180 nan 0.000 0.740 240 T N -0.097 114.600 114.554 0.239 0.000 2.870 240 T HA 0.041 4.390 4.350 -0.001 0.000 0.311 240 T C 1.013 175.794 174.700 0.135 0.000 1.052 240 T CA 0.298 62.490 62.100 0.153 0.000 1.131 240 T CB 0.870 69.804 68.868 0.110 0.000 1.082 240 T HN 0.133 nan 8.240 nan 0.000 0.511 241 V N 1.462 121.443 119.914 0.112 0.000 3.840 241 V HA 0.188 4.308 4.120 -0.001 0.000 0.300 241 V C 0.576 176.719 176.094 0.081 0.000 1.124 241 V CA 0.197 62.556 62.300 0.098 0.000 1.229 241 V CB -0.164 31.725 31.823 0.109 0.000 1.114 241 V HN 1.124 nan 8.190 nan 0.000 0.491 242 Q N 1.106 120.950 119.800 0.072 0.000 3.075 242 Q HA 0.459 4.799 4.340 -0.001 0.000 0.318 242 Q C -2.706 173.369 176.000 0.124 0.000 0.907 242 Q CA -2.088 53.756 55.803 0.069 0.000 0.882 242 Q CB 0.393 29.131 28.738 0.000 0.000 1.386 242 Q HN 0.786 nan 8.270 nan 0.000 0.408 243 P HA -0.000 nan 4.420 nan 0.000 0.264 243 P C -0.073 177.346 177.300 0.199 0.000 1.183 243 P CA 0.345 63.545 63.100 0.166 0.000 0.763 243 P CB 0.548 32.317 31.700 0.115 0.000 0.807 244 I N 2.518 123.248 120.570 0.266 0.000 2.741 244 I HA -0.044 4.126 4.170 -0.001 0.000 0.288 244 I C 0.584 176.827 176.117 0.211 0.000 1.192 244 I CA -0.008 61.473 61.300 0.301 0.000 1.426 244 I CB 0.076 38.295 38.000 0.365 0.000 1.367 244 I HN 0.082 nan 8.210 nan 0.000 0.563 245 V N 6.840 126.871 119.914 0.196 0.000 2.350 245 V HA 0.422 4.541 4.120 -0.001 0.000 0.276 245 V C -0.055 176.129 176.094 0.149 0.000 1.028 245 V CA -0.788 61.601 62.300 0.147 0.000 0.860 245 V CB 0.742 32.638 31.823 0.121 0.000 0.990 245 V HN 0.438 nan 8.190 nan 0.000 0.453 246 L N 7.227 128.534 121.223 0.139 0.000 2.312 246 L HA 0.566 4.905 4.340 -0.001 0.000 0.281 246 L C -1.652 175.317 176.870 0.165 0.000 1.070 246 L CA -1.530 53.408 54.840 0.164 0.000 0.805 246 L CB 1.055 43.203 42.059 0.148 0.000 1.174 246 L HN 0.460 nan 8.230 nan 0.000 0.434 247 P HA 0.190 nan 4.420 nan 0.000 0.275 247 P C -1.330 176.068 177.300 0.163 0.000 1.266 247 P CA -0.588 62.581 63.100 0.116 0.000 0.793 247 P CB 0.593 32.297 31.700 0.007 0.000 1.074 248 E N 0.429 120.664 120.200 0.058 0.000 2.227 248 E HA 0.715 5.064 4.350 -0.001 0.000 0.268 248 E C -0.806 175.744 176.600 -0.083 0.000 0.907 248 E CA -1.004 55.440 56.400 0.074 0.000 0.786 248 E CB 1.832 31.565 29.700 0.055 0.000 1.191 248 E HN 0.419 nan 8.360 nan 0.000 0.411 249 K N 0.260 120.602 120.400 -0.097 0.000 2.774 249 K HA 0.236 4.556 4.320 -0.001 0.000 0.283 249 K C -2.154 174.331 176.600 -0.192 0.000 1.050 249 K CA -1.091 55.027 56.287 -0.281 0.000 0.872 249 K CB 0.769 32.901 32.500 -0.614 0.000 1.434 249 K HN 0.550 nan 8.250 nan 0.000 0.372 250 D N 0.969 121.283 120.400 -0.142 0.000 2.308 250 D HA 0.439 5.078 4.640 -0.001 0.000 0.242 250 D C -0.760 175.489 176.300 -0.085 0.000 1.059 250 D CA -0.428 53.550 54.000 -0.035 0.000 0.830 250 D CB 1.670 42.468 40.800 -0.003 0.000 1.161 250 D HN 0.665 nan 8.370 nan 0.000 0.494 251 S N 1.353 117.052 115.700 -0.002 0.000 3.741 251 S HA -0.139 4.331 4.470 -0.001 0.000 0.746 251 S C -1.514 173.052 174.600 -0.057 0.000 0.477 251 S CA -0.661 57.541 58.200 0.005 0.000 1.449 251 S CB -1.217 61.965 63.200 -0.030 0.000 0.863 251 S HN 0.539 nan 8.310 nan 0.000 1.075 252 W N 3.800 125.104 121.300 0.005 0.000 2.278 252 W HA 0.446 5.105 4.660 -0.001 0.000 0.317 252 W C 0.879 177.402 176.519 0.007 0.000 1.030 252 W CA -0.377 56.972 57.345 0.007 0.000 1.334 252 W CB 1.446 30.910 29.460 0.007 0.000 1.215 252 W HN 0.466 nan 8.180 nan 0.000 0.405 253 T N 1.648 116.326 114.554 0.207 0.000 2.828 253 T HA 0.028 4.378 4.350 -0.001 0.000 0.290 253 T C 1.404 176.200 174.700 0.159 0.000 1.019 253 T CA -0.389 61.795 62.100 0.139 0.000 1.031 253 T CB 1.191 70.101 68.868 0.071 0.000 1.001 253 T HN 0.206 nan 8.240 nan 0.000 0.531 254 V N 2.982 122.957 119.914 0.103 0.000 2.219 254 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 254 V C 2.643 178.795 176.094 0.097 0.000 1.053 254 V CA 2.044 64.396 62.300 0.086 0.000 1.009 254 V CB -0.965 30.892 31.823 0.055 0.000 0.636 254 V HN 0.902 nan 8.190 nan 0.000 0.445 255 N N 0.694 119.441 118.700 0.078 0.000 2.161 255 N HA -0.325 4.414 4.740 -0.001 0.000 0.199 255 N C 1.447 177.020 175.510 0.106 0.000 0.990 255 N CA 2.592 55.685 53.050 0.072 0.000 0.902 255 N CB -0.324 38.193 38.487 0.050 0.000 1.074 255 N HN 0.579 nan 8.380 nan 0.000 0.556 256 D N -0.000 120.485 120.400 0.141 0.000 2.263 256 D HA -0.076 4.564 4.640 -0.001 0.000 0.208 256 D C 1.878 178.384 176.300 0.343 0.000 0.971 256 D CA 0.629 54.761 54.000 0.220 0.000 0.867 256 D CB -0.135 40.790 40.800 0.208 0.000 0.929 256 D HN 0.470 nan 8.370 nan 0.000 0.492 257 I N 0.560 121.280 120.570 0.251 0.000 2.556 257 I HA -0.140 4.029 4.170 -0.001 0.000 0.251 257 I C 2.343 178.519 176.117 0.098 0.000 1.105 257 I CA 0.368 61.758 61.300 0.151 0.000 1.436 257 I CB -0.079 37.965 38.000 0.073 0.000 1.139 257 I HN -0.157 nan 8.210 nan 0.000 0.438 258 Q N 1.046 120.901 119.800 0.091 0.000 2.197 258 Q HA -0.262 4.077 4.340 -0.001 0.000 0.207 258 Q C 1.976 178.036 176.000 0.100 0.000 0.984 258 Q CA 1.335 57.184 55.803 0.077 0.000 0.869 258 Q CB -0.431 28.348 28.738 0.068 0.000 0.906 258 Q HN 0.541 nan 8.270 nan 0.000 0.426 259 K N 0.465 120.939 120.400 0.123 0.000 2.031 259 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 259 K C 2.128 178.824 176.600 0.161 0.000 1.049 259 K CA 0.415 56.789 56.287 0.144 0.000 0.939 259 K CB -0.193 32.392 32.500 0.142 0.000 0.717 259 K HN 0.157 nan 8.250 nan 0.000 0.438 260 L N 1.785 123.111 121.223 0.171 0.000 2.131 260 L HA -0.124 4.215 4.340 -0.001 0.000 0.210 260 L C 2.321 179.232 176.870 0.067 0.000 1.092 260 L CA 1.378 56.303 54.840 0.142 0.000 0.759 260 L CB -0.591 41.538 42.059 0.117 0.000 0.903 260 L HN 0.017 nan 8.230 nan 0.000 0.435 261 V N -0.529 119.413 119.914 0.047 0.000 2.346 261 V HA -0.031 4.088 4.120 -0.001 0.000 0.244 261 V C 2.466 178.576 176.094 0.026 0.000 1.037 261 V CA 1.617 63.925 62.300 0.014 0.000 1.029 261 V CB -0.669 31.157 31.823 0.006 0.000 0.663 261 V HN 0.430 nan 8.190 nan 0.000 0.454 262 G N 0.132 108.975 108.800 0.073 0.000 2.631 262 G HA2 -0.455 3.504 3.960 -0.001 0.000 0.219 262 G HA3 -0.455 3.504 3.960 -0.001 0.000 0.219 262 G C 1.641 176.527 174.900 -0.025 0.000 1.214 262 G CA 1.582 46.744 45.100 0.102 0.000 0.785 262 G HN 0.606 nan 8.290 nan 0.000 0.596 263 K N -0.125 120.318 120.400 0.072 0.000 2.009 263 K HA 0.011 4.331 4.320 -0.001 0.000 0.210 263 K C 2.664 179.367 176.600 0.171 0.000 1.049 263 K CA 1.183 57.535 56.287 0.108 0.000 0.929 263 K CB -0.316 32.312 32.500 0.212 0.000 0.714 263 K HN 0.365 nan 8.250 nan 0.000 0.440 264 L N 1.596 122.859 121.223 0.068 0.000 1.994 264 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 264 L C 2.687 179.509 176.870 -0.079 0.000 1.071 264 L CA 1.774 56.612 54.840 -0.003 0.000 0.745 264 L CB -0.982 41.065 42.059 -0.019 0.000 0.892 264 L HN 0.526 nan 8.230 nan 0.000 0.431 265 N N 0.089 118.742 118.700 -0.079 0.000 2.094 265 N HA -0.307 4.432 4.740 -0.001 0.000 0.191 265 N C 1.899 177.283 175.510 -0.211 0.000 1.023 265 N CA 2.176 55.153 53.050 -0.122 0.000 0.857 265 N CB -0.467 37.970 38.487 -0.084 0.000 1.013 265 N HN 0.575 nan 8.380 nan 0.000 0.426 266 W N 1.347 122.324 121.300 -0.539 0.000 2.584 266 W HA 0.297 4.957 4.660 -0.001 0.000 0.264 266 W C 1.950 178.092 176.519 -0.629 0.000 1.264 266 W CA 0.956 57.827 57.345 -0.789 0.000 1.306 266 W CB -0.125 28.427 29.460 -1.513 0.000 1.110 266 W HN 0.170 nan 8.180 nan 0.000 0.606 267 A N 0.555 122.928 122.820 -0.745 0.000 2.238 267 A HA 0.175 4.495 4.320 -0.001 0.000 0.208 267 A C 1.251 178.543 177.584 -0.487 0.000 1.177 267 A CA 0.741 52.276 52.037 -0.837 0.000 0.804 267 A CB -0.686 18.088 19.000 -0.378 0.000 0.823 267 A HN 0.175 nan 8.150 nan 0.000 0.482 268 S N -0.570 114.874 115.700 -0.427 0.000 2.646 268 S HA 0.355 4.824 4.470 -0.001 0.000 0.273 268 S C 0.637 174.979 174.600 -0.429 0.000 1.168 268 S CA 0.006 58.028 58.200 -0.296 0.000 1.013 268 S CB 0.389 63.455 63.200 -0.223 0.000 1.098 268 S HN 0.669 nan 8.310 nan 0.000 0.544 269 Q N -1.533 118.075 119.800 -0.321 0.000 2.422 269 Q HA -0.254 4.085 4.340 -0.001 0.000 0.245 269 Q C 0.090 175.831 176.000 -0.431 0.000 0.922 269 Q CA 1.793 57.384 55.803 -0.353 0.000 1.192 269 Q CB -2.045 26.451 28.738 -0.404 0.000 1.641 269 Q HN 0.741 nan 8.270 nan 0.000 0.552 270 I N -4.138 116.195 120.570 -0.396 0.000 3.913 270 I HA 0.208 4.377 4.170 -0.001 0.000 0.272 270 I C -0.794 175.134 176.117 -0.314 0.000 1.075 270 I CA -0.399 60.676 61.300 -0.374 0.000 1.359 270 I CB 0.745 38.415 38.000 -0.550 0.000 1.939 270 I HN 0.142 nan 8.210 nan 0.000 0.391 271 Y N 4.119 124.255 120.300 -0.272 0.000 2.341 271 Y HA 0.451 5.001 4.550 -0.001 0.000 0.340 271 Y C -2.281 173.533 175.900 -0.144 0.000 0.997 271 Y CA -2.537 55.457 58.100 -0.176 0.000 1.149 271 Y CB 1.146 39.497 38.460 -0.181 0.000 1.171 271 Y HN 0.032 nan 8.280 nan 0.000 0.494 272 P HA 0.067 nan 4.420 nan 0.000 0.271 272 P C 0.411 177.731 177.300 0.034 0.000 1.220 272 P CA 0.851 63.994 63.100 0.071 0.000 0.768 272 P CB 0.806 32.573 31.700 0.112 0.000 0.848 273 G N 2.851 111.650 108.800 -0.001 0.000 2.160 273 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.251 273 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.251 273 G C 0.266 175.138 174.900 -0.047 0.000 1.008 273 G CA -0.516 44.572 45.100 -0.021 0.000 0.724 273 G HN 0.414 nan 8.290 nan 0.000 0.514 274 I N 0.464 121.001 120.570 -0.055 0.000 2.779 274 I HA 0.389 4.558 4.170 -0.001 0.000 0.285 274 I C 0.771 176.846 176.117 -0.071 0.000 1.134 274 I CA 0.366 61.621 61.300 -0.075 0.000 1.398 274 I CB 0.864 38.812 38.000 -0.088 0.000 1.404 274 I HN 0.339 nan 8.210 nan 0.000 0.587 275 K N 3.572 123.929 120.400 -0.072 0.000 2.527 275 K HA 0.563 4.883 4.320 -0.001 0.000 0.260 275 K C -0.656 175.904 176.600 -0.067 0.000 0.937 275 K CA -0.593 55.654 56.287 -0.065 0.000 0.826 275 K CB 2.603 35.068 32.500 -0.058 0.000 1.359 275 K HN 0.254 nan 8.250 nan 0.000 0.434 276 V N 1.317 121.193 119.914 -0.064 0.000 3.523 276 V HA 0.019 4.138 4.120 -0.001 0.000 0.273 276 V C 1.617 177.676 176.094 -0.059 0.000 1.675 276 V CA 0.316 62.577 62.300 -0.065 0.000 1.079 276 V CB 0.302 32.087 31.823 -0.063 0.000 0.901 276 V HN 0.842 nan 8.190 nan 0.000 0.406 277 R N 0.606 121.075 120.500 -0.053 0.000 2.153 277 R HA -0.225 4.114 4.340 -0.001 0.000 0.252 277 R C 2.135 178.407 176.300 -0.047 0.000 1.158 277 R CA 2.738 58.811 56.100 -0.045 0.000 0.975 277 R CB 0.011 30.287 30.300 -0.040 0.000 0.871 277 R HN 0.581 nan 8.270 nan 0.000 0.450 278 Q N -0.661 119.107 119.800 -0.054 0.000 2.163 278 Q HA -0.063 4.276 4.340 -0.001 0.000 0.198 278 Q C 2.035 177.992 176.000 -0.071 0.000 0.954 278 Q CA 0.535 56.303 55.803 -0.058 0.000 0.851 278 Q CB -0.155 28.546 28.738 -0.061 0.000 0.928 278 Q HN 0.288 nan 8.270 nan 0.000 0.459 279 L N 0.993 122.165 121.223 -0.085 0.000 1.970 279 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 279 L C 2.667 179.491 176.870 -0.077 0.000 1.071 279 L CA 1.535 56.313 54.840 -0.105 0.000 0.751 279 L CB -1.434 40.558 42.059 -0.111 0.000 0.889 279 L HN 0.385 nan 8.230 nan 0.000 0.432 280 C N 0.194 119.460 119.300 -0.057 0.000 2.403 280 C HA -0.219 4.241 4.460 -0.001 0.000 0.279 280 C C 2.826 177.796 174.990 -0.034 0.000 1.269 280 C CA 0.874 59.868 59.018 -0.039 0.000 1.774 280 C CB -0.719 27.002 27.740 -0.032 0.000 1.993 280 C HN 0.420 nan 8.230 nan 0.000 0.496 281 K N 0.050 120.427 120.400 -0.039 0.000 2.001 281 K HA -0.176 4.143 4.320 -0.001 0.000 0.214 281 K C 1.985 178.567 176.600 -0.031 0.000 1.050 281 K CA 1.664 57.931 56.287 -0.033 0.000 0.934 281 K CB -0.484 31.994 32.500 -0.037 0.000 0.718 281 K HN 0.378 nan 8.250 nan 0.000 0.443 282 L N 0.831 122.028 121.223 -0.043 0.000 2.186 282 L HA -0.222 4.118 4.340 -0.001 0.000 0.221 282 L C 1.108 177.965 176.870 -0.021 0.000 1.087 282 L CA 1.564 56.380 54.840 -0.040 0.000 0.794 282 L CB -0.964 41.055 42.059 -0.066 0.000 0.893 282 L HN 0.261 nan 8.230 nan 0.000 0.442 283 L N 0.565 121.777 121.223 -0.018 0.000 2.282 283 L HA 0.226 4.566 4.340 -0.001 0.000 0.287 283 L C 0.041 176.910 176.870 -0.003 0.000 1.075 283 L CA 0.113 54.951 54.840 -0.004 0.000 0.839 283 L CB 0.354 42.414 42.059 0.000 0.000 1.219 283 L HN 0.108 nan 8.230 nan 0.000 0.434 284 R N 2.836 123.336 120.500 0.000 0.000 2.512 284 R HA 0.666 5.006 4.340 -0.001 0.000 0.291 284 R C -0.309 175.993 176.300 0.004 0.000 1.097 284 R CA -0.635 55.465 56.100 0.000 0.000 0.940 284 R CB 2.107 32.405 30.300 -0.003 0.000 1.198 284 R HN 0.686 nan 8.270 nan 0.000 0.429 285 G N 0.811 109.614 108.800 0.005 0.000 2.663 285 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.686 285 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.686 285 G C -0.206 174.699 174.900 0.009 0.000 1.288 285 G CA -0.435 44.669 45.100 0.006 0.000 0.836 285 G HN 0.591 nan 8.290 nan 0.000 0.584 286 T N -0.454 114.106 114.554 0.009 0.000 3.842 286 T HA 0.469 4.819 4.350 -0.001 0.000 0.267 286 T C 0.635 175.342 174.700 0.012 0.000 1.173 286 T CA 0.446 62.552 62.100 0.011 0.000 1.142 286 T CB -0.512 68.362 68.868 0.010 0.000 1.191 286 T HN 0.744 nan 8.240 nan 0.000 0.895 287 K N 2.272 122.680 120.400 0.014 0.000 2.172 287 K HA 0.663 4.983 4.320 -0.001 0.000 0.276 287 K C 0.199 176.810 176.600 0.018 0.000 1.013 287 K CA -0.920 55.377 56.287 0.016 0.000 0.913 287 K CB 1.372 33.883 32.500 0.018 0.000 1.055 287 K HN 0.435 nan 8.250 nan 0.000 0.461 288 A N 3.271 126.102 122.820 0.017 0.000 2.540 288 A HA 0.095 4.414 4.320 -0.001 0.000 0.239 288 A C 1.116 178.714 177.584 0.023 0.000 1.061 288 A CA -0.452 51.596 52.037 0.018 0.000 0.758 288 A CB -0.228 18.781 19.000 0.015 0.000 0.991 288 A HN 0.786 nan 8.150 nan 0.000 0.502 289 L N 2.705 123.943 121.223 0.024 0.000 2.093 289 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 289 L C 2.407 179.296 176.870 0.031 0.000 1.085 289 L CA 1.892 56.750 54.840 0.030 0.000 0.755 289 L CB -1.247 40.828 42.059 0.028 0.000 0.904 289 L HN 0.800 nan 8.230 nan 0.000 0.435 290 T N -0.846 113.721 114.554 0.022 0.000 3.308 290 T HA -0.069 4.280 4.350 -0.001 0.000 0.255 290 T C 0.537 175.249 174.700 0.021 0.000 1.162 290 T CA -0.090 62.021 62.100 0.018 0.000 1.031 290 T CB -0.873 68.001 68.868 0.011 0.000 0.973 290 T HN 0.575 nan 8.240 nan 0.000 0.544 291 E N 1.077 121.294 120.200 0.028 0.000 2.151 291 E HA 0.487 4.837 4.350 -0.001 0.000 0.275 291 E C -0.683 175.943 176.600 0.043 0.000 0.936 291 E CA -1.004 55.414 56.400 0.030 0.000 0.777 291 E CB 1.684 31.400 29.700 0.026 0.000 1.108 291 E HN 0.113 nan 8.360 nan 0.000 0.401 292 V N 4.740 124.679 119.914 0.043 0.000 2.811 292 V HA 0.184 4.304 4.120 -0.001 0.000 0.302 292 V C 0.402 176.534 176.094 0.063 0.000 1.063 292 V CA -0.131 62.206 62.300 0.061 0.000 1.088 292 V CB 0.404 32.258 31.823 0.051 0.000 0.982 292 V HN 0.760 nan 8.190 nan 0.000 0.485 293 I N 3.804 124.427 120.570 0.087 0.000 2.534 293 I HA 0.628 4.797 4.170 -0.001 0.000 0.286 293 I C -2.447 173.717 176.117 0.077 0.000 1.094 293 I CA -1.990 59.350 61.300 0.067 0.000 1.055 293 I CB 2.100 40.130 38.000 0.049 0.000 1.225 293 I HN 0.507 nan 8.210 nan 0.000 0.435 294 P HA 0.074 nan 4.420 nan 0.000 0.267 294 P C -0.913 176.401 177.300 0.025 0.000 1.201 294 P CA -0.081 63.050 63.100 0.052 0.000 0.775 294 P CB 1.136 32.855 31.700 0.032 0.000 0.854 295 L N 1.948 123.180 121.223 0.015 0.000 2.334 295 L HA 0.387 4.727 4.340 -0.001 0.000 0.275 295 L C 0.705 177.551 176.870 -0.040 0.000 1.036 295 L CA -0.244 54.570 54.840 -0.045 0.000 0.807 295 L CB 1.543 43.540 42.059 -0.104 0.000 1.231 295 L HN 0.520 nan 8.230 nan 0.000 0.438 296 T N -0.466 114.051 114.554 -0.061 0.000 2.817 296 T HA 0.282 4.631 4.350 -0.001 0.000 0.293 296 T C 0.224 174.891 174.700 -0.055 0.000 0.964 296 T CA -0.618 61.453 62.100 -0.048 0.000 1.085 296 T CB 0.882 69.720 68.868 -0.049 0.000 0.921 296 T HN 0.539 nan 8.240 nan 0.000 0.502 297 E N 2.301 122.479 120.200 -0.037 0.000 2.392 297 E HA 0.218 4.567 4.350 -0.001 0.000 0.307 297 E C 0.081 176.659 176.600 -0.036 0.000 1.505 297 E CA -0.127 56.253 56.400 -0.034 0.000 1.716 297 E CB 0.044 29.733 29.700 -0.019 0.000 1.450 297 E HN 0.832 nan 8.360 nan 0.000 0.484 298 E N -1.687 118.484 120.200 -0.048 0.000 2.624 298 E HA 0.189 4.538 4.350 -0.001 0.000 0.192 298 E C 1.199 177.762 176.600 -0.061 0.000 0.961 298 E CA 0.513 56.885 56.400 -0.046 0.000 1.632 298 E CB -0.237 29.439 29.700 -0.040 0.000 2.082 298 E HN 0.141 nan 8.360 nan 0.000 1.040 299 A N 0.898 123.671 122.820 -0.079 0.000 2.030 299 A HA 0.044 4.363 4.320 -0.001 0.000 0.215 299 A C 1.919 179.427 177.584 -0.127 0.000 1.164 299 A CA 1.054 53.027 52.037 -0.108 0.000 0.697 299 A CB -0.214 18.709 19.000 -0.130 0.000 0.827 299 A HN 0.103 nan 8.150 nan 0.000 0.457 300 E N 0.020 120.156 120.200 -0.106 0.000 2.338 300 E HA -0.071 4.278 4.350 -0.001 0.000 0.197 300 E C 1.718 178.281 176.600 -0.061 0.000 1.007 300 E CA 0.645 56.992 56.400 -0.088 0.000 0.849 300 E CB -0.171 29.496 29.700 -0.055 0.000 0.774 300 E HN 0.689 nan 8.360 nan 0.000 0.506 301 L N 0.030 121.217 121.223 -0.059 0.000 2.049 301 L HA -0.046 4.293 4.340 -0.001 0.000 0.203 301 L C 2.076 178.914 176.870 -0.054 0.000 1.074 301 L CA 1.077 55.889 54.840 -0.048 0.000 0.749 301 L CB -0.834 41.199 42.059 -0.043 0.000 0.907 301 L HN 0.124 nan 8.230 nan 0.000 0.439 302 E N 0.843 121.003 120.200 -0.067 0.000 2.209 302 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 302 E C 2.334 178.893 176.600 -0.069 0.000 0.993 302 E CA 0.907 57.265 56.400 -0.070 0.000 0.819 302 E CB -0.155 29.498 29.700 -0.078 0.000 0.745 302 E HN 0.414 nan 8.360 nan 0.000 0.477 303 L N 0.925 122.102 121.223 -0.077 0.000 1.976 303 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 303 L C 2.610 179.463 176.870 -0.028 0.000 1.071 303 L CA 1.579 56.386 54.840 -0.056 0.000 0.746 303 L CB -1.215 40.807 42.059 -0.062 0.000 0.890 303 L HN 0.172 nan 8.230 nan 0.000 0.432 304 A N 0.834 123.637 122.820 -0.029 0.000 1.844 304 A HA -0.264 4.056 4.320 -0.001 0.000 0.214 304 A C 2.003 179.565 177.584 -0.037 0.000 1.217 304 A CA 1.984 54.007 52.037 -0.023 0.000 0.644 304 A CB -1.030 17.956 19.000 -0.022 0.000 0.850 304 A HN 0.561 nan 8.150 nan 0.000 0.456 305 E N 0.083 120.256 120.200 -0.044 0.000 2.200 305 E HA -0.310 4.039 4.350 -0.001 0.000 0.211 305 E C 1.802 178.358 176.600 -0.073 0.000 1.048 305 E CA 1.849 58.216 56.400 -0.055 0.000 0.851 305 E CB -0.565 29.103 29.700 -0.053 0.000 0.747 305 E HN 0.789 nan 8.360 nan 0.000 0.462 306 N N 0.134 118.790 118.700 -0.073 0.000 2.148 306 N HA -0.039 4.700 4.740 -0.001 0.000 0.186 306 N C 1.931 177.384 175.510 -0.095 0.000 1.031 306 N CA 0.268 53.261 53.050 -0.095 0.000 0.848 306 N CB -0.041 38.401 38.487 -0.075 0.000 1.005 306 N HN -0.001 nan 8.380 nan 0.000 0.427 307 R N 1.469 121.939 120.500 -0.050 0.000 2.139 307 R HA -0.194 4.146 4.340 -0.001 0.000 0.243 307 R C 2.068 178.341 176.300 -0.046 0.000 1.145 307 R CA 1.317 57.402 56.100 -0.025 0.000 0.976 307 R CB -0.113 30.192 30.300 0.008 0.000 0.866 307 R HN 0.431 nan 8.270 nan 0.000 0.449 308 E N 0.366 120.531 120.200 -0.058 0.000 2.152 308 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 308 E C 1.794 178.330 176.600 -0.107 0.000 0.983 308 E CA 1.005 57.367 56.400 -0.063 0.000 0.818 308 E CB -0.019 29.649 29.700 -0.053 0.000 0.758 308 E HN 0.355 nan 8.360 nan 0.000 0.467 309 I N 0.617 121.091 120.570 -0.160 0.000 2.206 309 I HA -0.211 3.959 4.170 -0.001 0.000 0.239 309 I C 2.264 178.133 176.117 -0.413 0.000 1.078 309 I CA 0.249 61.382 61.300 -0.277 0.000 1.367 309 I CB -0.309 37.498 38.000 -0.321 0.000 1.078 309 I HN 0.128 nan 8.210 nan 0.000 0.413 310 L N 1.497 122.501 121.223 -0.365 0.000 2.123 310 L HA -0.291 4.049 4.340 -0.001 0.000 0.217 310 L C 2.524 179.322 176.870 -0.120 0.000 1.081 310 L CA 2.028 56.699 54.840 -0.282 0.000 0.772 310 L CB -1.203 40.816 42.059 -0.067 0.000 0.890 310 L HN 0.441 nan 8.230 nan 0.000 0.437 311 K N -0.831 119.520 120.400 -0.082 0.000 2.116 311 K HA -0.040 4.280 4.320 -0.001 0.000 0.203 311 K C 0.322 176.927 176.600 0.009 0.000 1.052 311 K CA 0.516 56.801 56.287 -0.003 0.000 0.952 311 K CB -0.283 32.218 32.500 0.002 0.000 0.729 311 K HN 0.230 nan 8.250 nan 0.000 0.446 312 E N 3.653 123.820 120.200 -0.055 0.000 2.194 312 E HA 0.183 4.533 4.350 -0.001 0.000 0.284 312 E C -2.275 174.360 176.600 0.059 0.000 1.035 312 E CA -2.542 53.850 56.400 -0.013 0.000 0.836 312 E CB 0.549 30.220 29.700 -0.048 0.000 1.070 312 E HN 0.167 nan 8.360 nan 0.000 0.401 313 P HA -0.176 nan 4.420 nan 0.000 0.271 313 P C 0.055 177.564 177.300 0.349 0.000 1.179 313 P CA 0.204 63.449 63.100 0.241 0.000 0.766 313 P CB 0.261 32.034 31.700 0.122 0.000 0.789 314 V N 1.627 121.714 119.914 0.289 0.000 2.599 314 V HA -0.011 4.109 4.120 -0.001 0.000 0.300 314 V C 0.960 177.167 176.094 0.188 0.000 1.034 314 V CA 0.122 62.566 62.300 0.241 0.000 1.115 314 V CB -0.843 30.914 31.823 -0.111 0.000 0.934 314 V HN 0.615 nan 8.190 nan 0.000 0.485 315 H N 3.084 122.219 119.070 0.109 0.000 2.620 315 H HA 0.549 5.105 4.556 -0.001 0.000 0.313 315 H C 0.874 176.236 175.328 0.057 0.000 1.075 315 H CA 0.189 56.276 56.048 0.064 0.000 1.397 315 H CB 0.853 30.662 29.762 0.078 0.000 1.446 315 H HN 0.924 nan 8.280 nan 0.000 0.493 316 G N 3.349 112.155 108.800 0.011 0.000 2.278 316 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.210 316 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.210 316 G C -0.391 174.573 174.900 0.107 0.000 1.000 316 G CA 0.013 45.134 45.100 0.034 0.000 0.635 316 G HN 0.659 nan 8.290 nan 0.000 0.495 317 V N 2.307 122.165 119.914 -0.094 0.000 2.389 317 V HA 0.622 4.742 4.120 -0.001 0.000 0.264 317 V C -0.054 175.885 176.094 -0.258 0.000 1.049 317 V CA -0.412 61.842 62.300 -0.077 0.000 0.932 317 V CB -0.199 31.589 31.823 -0.059 0.000 1.011 317 V HN 0.268 nan 8.190 nan 0.000 0.475 318 Y N 3.010 123.354 120.300 0.075 0.000 2.549 318 Y HA 0.513 5.062 4.550 -0.001 0.000 0.339 318 Y C -0.230 175.740 175.900 0.117 0.000 1.053 318 Y CA -1.384 56.785 58.100 0.116 0.000 1.105 318 Y CB 1.529 40.041 38.460 0.087 0.000 1.258 318 Y HN 0.621 nan 8.280 nan 0.000 0.478 319 Y N 2.152 122.574 120.300 0.203 0.000 2.336 319 Y HA 0.267 4.817 4.550 -0.001 0.000 0.335 319 Y C -0.368 175.564 175.900 0.054 0.000 1.046 319 Y CA -0.692 57.449 58.100 0.069 0.000 1.198 319 Y CB 0.647 39.168 38.460 0.101 0.000 1.182 319 Y HN 0.560 nan 8.280 nan 0.000 0.502 320 D N 9.554 129.556 120.400 -0.664 0.000 2.428 320 D HA 0.193 4.833 4.640 -0.001 0.000 0.221 320 D C -1.833 173.925 176.300 -0.904 0.000 1.123 320 D CA -2.628 51.038 54.000 -0.557 0.000 0.869 320 D CB 1.504 42.121 40.800 -0.305 0.000 1.032 320 D HN 0.420 nan 8.370 nan 0.000 0.506 321 P HA -0.139 nan 4.420 nan 0.000 0.223 321 P C 0.403 177.590 177.300 -0.190 0.000 1.140 321 P CA 0.795 63.703 63.100 -0.320 0.000 0.783 321 P CB 0.004 31.713 31.700 0.015 0.000 0.759 322 S N -1.940 113.628 115.700 -0.220 0.000 2.506 322 S HA 0.324 4.794 4.470 -0.001 0.000 0.245 322 S C 0.279 174.783 174.600 -0.160 0.000 1.088 322 S CA -0.588 57.528 58.200 -0.140 0.000 1.099 322 S CB -0.308 62.830 63.200 -0.105 0.000 0.805 322 S HN -0.013 nan 8.310 nan 0.000 0.461 323 K N 1.755 122.024 120.400 -0.218 0.000 2.615 323 K HA 0.220 4.540 4.320 -0.001 0.000 0.249 323 K C -1.592 174.900 176.600 -0.180 0.000 0.977 323 K CA -0.516 55.656 56.287 -0.192 0.000 0.833 323 K CB 1.528 33.901 32.500 -0.213 0.000 1.208 323 K HN 0.175 nan 8.250 nan 0.000 0.443 324 D N 2.489 122.813 120.400 -0.128 0.000 2.601 324 D HA -0.057 4.583 4.640 -0.001 0.000 0.229 324 D C 0.210 176.391 176.300 -0.198 0.000 1.140 324 D CA 0.757 54.680 54.000 -0.128 0.000 0.862 324 D CB 0.794 41.530 40.800 -0.107 0.000 1.192 324 D HN 0.279 nan 8.370 nan 0.000 0.480 325 L N 2.348 123.427 121.223 -0.240 0.000 2.343 325 L HA 0.426 4.766 4.340 -0.001 0.000 0.275 325 L C 0.080 176.679 176.870 -0.452 0.000 1.056 325 L CA -0.732 53.884 54.840 -0.373 0.000 0.804 325 L CB 0.916 42.724 42.059 -0.419 0.000 1.203 325 L HN 0.205 nan 8.230 nan 0.000 0.440 326 I N 2.218 122.404 120.570 -0.640 0.000 2.465 326 I HA 0.590 4.760 4.170 -0.001 0.000 0.291 326 I C -0.270 175.361 176.117 -0.809 0.000 1.014 326 I CA -0.134 60.724 61.300 -0.736 0.000 1.093 326 I CB 2.024 39.566 38.000 -0.764 0.000 1.267 326 I HN 0.550 nan 8.210 nan 0.000 0.431 327 A N 4.967 127.372 122.820 -0.691 0.000 2.343 327 A HA 0.791 5.111 4.320 -0.001 0.000 0.316 327 A C -0.785 176.613 177.584 -0.311 0.000 1.104 327 A CA -0.481 51.220 52.037 -0.560 0.000 0.768 327 A CB 1.135 19.541 19.000 -0.991 0.000 1.213 327 A HN 0.715 nan 8.150 nan 0.000 0.456 328 E N 1.737 121.897 120.200 -0.067 0.000 2.238 328 E HA 0.713 5.063 4.350 -0.001 0.000 0.267 328 E C -1.437 175.244 176.600 0.136 0.000 0.887 328 E CA -0.462 55.972 56.400 0.055 0.000 0.769 328 E CB 1.540 31.316 29.700 0.127 0.000 1.187 328 E HN 0.638 nan 8.360 nan 0.000 0.416 329 I N 2.656 123.319 120.570 0.156 0.000 2.647 329 I HA 0.305 4.474 4.170 -0.001 0.000 0.295 329 I C -0.963 175.300 176.117 0.243 0.000 1.078 329 I CA -0.901 60.535 61.300 0.227 0.000 1.048 329 I CB 2.146 40.269 38.000 0.205 0.000 1.239 329 I HN 0.413 nan 8.210 nan 0.000 0.421 330 Q N 3.973 123.947 119.800 0.290 0.000 2.365 330 Q HA 0.403 4.743 4.340 -0.001 0.000 0.269 330 Q C -0.805 175.358 176.000 0.272 0.000 1.061 330 Q CA -0.867 55.082 55.803 0.243 0.000 0.816 330 Q CB 2.619 31.448 28.738 0.150 0.000 1.325 330 Q HN 0.355 nan 8.270 nan 0.000 0.446 331 K N 2.084 122.538 120.400 0.090 0.000 2.316 331 K HA 0.092 4.411 4.320 -0.001 0.000 0.289 331 K C 0.021 176.414 176.600 -0.346 0.000 1.070 331 K CA -0.082 55.931 56.287 -0.457 0.000 0.928 331 K CB 0.667 32.910 32.500 -0.427 0.000 1.039 331 K HN 0.554 nan 8.250 nan 0.000 0.480 332 Q N 2.346 121.896 119.800 -0.417 0.000 2.063 332 Q HA 0.246 4.586 4.340 -0.001 0.000 0.194 332 Q C 0.556 176.406 176.000 -0.250 0.000 0.974 332 Q CA 1.186 56.849 55.803 -0.233 0.000 0.827 332 Q CB 0.313 28.964 28.738 -0.145 0.000 0.902 332 Q HN 0.925 nan 8.270 nan 0.000 0.462 333 G N -0.720 107.893 108.800 -0.311 0.000 2.350 333 G HA2 0.202 4.162 3.960 -0.001 0.000 0.305 333 G HA3 0.202 4.162 3.960 -0.001 0.000 0.305 333 G C -1.502 173.280 174.900 -0.196 0.000 1.479 333 G CA -0.324 44.634 45.100 -0.236 0.000 0.949 333 G HN 0.197 nan 8.290 nan 0.000 0.651 334 Q N -1.295 118.422 119.800 -0.139 0.000 2.468 334 Q HA -0.030 4.309 4.340 -0.001 0.000 0.289 334 Q C 1.431 177.390 176.000 -0.070 0.000 1.299 334 Q CA 2.112 57.864 55.803 -0.085 0.000 0.838 334 Q CB -1.731 26.969 28.738 -0.063 0.000 1.195 334 Q HN 2.847 nan 8.270 nan 0.000 0.456 335 G N -1.165 107.590 108.800 -0.076 0.000 2.148 335 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.254 335 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.254 335 G C -0.099 174.824 174.900 0.037 0.000 0.981 335 G CA 0.511 45.637 45.100 0.044 0.000 0.670 335 G HN 0.432 nan 8.290 nan 0.000 0.528 336 Q N -1.320 118.376 119.800 -0.172 0.000 2.256 336 Q HA 0.683 5.023 4.340 -0.001 0.000 0.257 336 Q C -0.666 175.149 176.000 -0.309 0.000 0.936 336 Q CA -0.505 55.238 55.803 -0.101 0.000 0.903 336 Q CB 1.210 29.907 28.738 -0.069 0.000 1.263 336 Q HN 0.425 nan 8.270 nan 0.000 0.440 337 W N 0.447 121.842 121.300 0.159 0.000 3.138 337 W HA 0.497 5.156 4.660 -0.001 0.000 0.331 337 W C -0.707 175.928 176.519 0.194 0.000 1.166 337 W CA -0.658 56.796 57.345 0.182 0.000 1.212 337 W CB 1.784 31.392 29.460 0.247 0.000 1.399 337 W HN 0.533 nan 8.180 nan 0.000 0.514 338 T N -0.323 114.454 114.554 0.373 0.000 2.912 338 T HA 0.825 5.174 4.350 -0.001 0.000 0.288 338 T C -1.253 173.591 174.700 0.241 0.000 1.030 338 T CA -0.744 61.487 62.100 0.218 0.000 1.020 338 T CB 1.928 70.856 68.868 0.100 0.000 1.056 338 T HN 0.504 nan 8.240 nan 0.000 0.480 339 Y N -0.539 119.796 120.300 0.058 0.000 2.571 339 Y HA 0.778 5.328 4.550 -0.001 0.000 0.341 339 Y C -1.676 174.189 175.900 -0.058 0.000 1.076 339 Y CA -1.381 56.728 58.100 0.016 0.000 1.029 339 Y CB 1.539 40.041 38.460 0.070 0.000 1.308 339 Y HN 0.667 nan 8.280 nan 0.000 0.461 340 Q N 3.290 123.149 119.800 0.099 0.000 2.289 340 Q HA 0.662 5.001 4.340 -0.001 0.000 0.270 340 Q C -1.508 174.577 176.000 0.141 0.000 1.038 340 Q CA -0.546 55.283 55.803 0.044 0.000 0.812 340 Q CB 3.214 31.910 28.738 -0.070 0.000 1.300 340 Q HN 0.775 nan 8.270 nan 0.000 0.427 341 I N 3.311 123.962 120.570 0.135 0.000 2.412 341 I HA 0.654 4.824 4.170 -0.001 0.000 0.296 341 I C -0.990 175.120 176.117 -0.012 0.000 0.987 341 I CA -1.077 60.189 61.300 -0.057 0.000 1.180 341 I CB 0.854 38.866 38.000 0.020 0.000 1.340 341 I HN 0.688 nan 8.210 nan 0.000 0.455 342 Y N 2.323 122.520 120.300 -0.172 0.000 2.641 342 Y HA 0.359 4.909 4.550 -0.001 0.000 0.333 342 Y C -0.327 175.456 175.900 -0.195 0.000 1.174 342 Y CA -0.951 57.054 58.100 -0.158 0.000 1.057 342 Y CB 1.131 39.530 38.460 -0.102 0.000 1.322 342 Y HN 0.428 nan 8.280 nan 0.000 0.457 343 Q N 0.035 119.828 119.800 -0.012 0.000 2.373 343 Q HA 0.258 4.597 4.340 -0.001 0.000 0.210 343 Q C -0.624 175.428 176.000 0.086 0.000 0.913 343 Q CA 0.561 56.311 55.803 -0.088 0.000 0.911 343 Q CB 0.699 29.351 28.738 -0.144 0.000 1.040 343 Q HN 0.609 nan 8.270 nan 0.000 0.521 344 E N 1.472 121.807 120.200 0.225 0.000 2.302 344 E HA 0.217 4.566 4.350 -0.001 0.000 0.263 344 E C -2.668 173.952 176.600 0.033 0.000 0.897 344 E CA -2.071 54.414 56.400 0.142 0.000 0.809 344 E CB 1.887 31.611 29.700 0.041 0.000 1.270 344 E HN 0.039 nan 8.360 nan 0.000 0.410 345 P HA -0.207 nan 4.420 nan 0.000 0.268 345 P C 0.294 177.321 177.300 -0.456 0.000 1.134 345 P CA 0.996 63.700 63.100 -0.660 0.000 0.749 345 P CB 0.199 31.747 31.700 -0.254 0.000 0.731 346 F N -0.967 118.668 119.950 -0.525 0.000 2.700 346 F HA -0.291 4.235 4.527 -0.001 0.000 0.511 346 F C 1.199 176.839 175.800 -0.267 0.000 0.534 346 F CA 1.789 59.606 58.000 -0.304 0.000 0.872 346 F CB -1.374 37.486 39.000 -0.235 0.000 1.625 346 F HN 0.331 nan 8.300 nan 0.000 0.264 347 K N 1.812 122.164 120.400 -0.081 0.000 2.222 347 K HA 0.167 4.487 4.320 -0.001 0.000 0.243 347 K C -0.403 176.210 176.600 0.022 0.000 1.160 347 K CA -0.297 55.967 56.287 -0.038 0.000 1.090 347 K CB 0.023 32.517 32.500 -0.010 0.000 1.694 347 K HN 0.077 nan 8.250 nan 0.000 0.361 348 N N 2.139 120.843 118.700 0.006 0.000 2.468 348 N HA -0.025 4.714 4.740 -0.001 0.000 0.265 348 N C 0.543 176.100 175.510 0.078 0.000 1.199 348 N CA -0.094 53.007 53.050 0.084 0.000 0.928 348 N CB 0.820 39.336 38.487 0.048 0.000 1.059 348 N HN 0.215 nan 8.380 nan 0.000 0.467 349 L N 1.681 122.982 121.223 0.131 0.000 2.416 349 L HA 0.213 4.552 4.340 -0.001 0.000 0.216 349 L C 0.631 177.682 176.870 0.303 0.000 1.098 349 L CA 1.098 56.063 54.840 0.209 0.000 0.840 349 L CB -0.646 41.512 42.059 0.166 0.000 0.981 349 L HN 0.639 nan 8.230 nan 0.000 0.462 350 K N -0.887 119.661 120.400 0.246 0.000 2.609 350 K HA 0.306 4.626 4.320 -0.001 0.000 0.261 350 K C -1.059 175.616 176.600 0.125 0.000 0.945 350 K CA -0.131 56.290 56.287 0.224 0.000 0.898 350 K CB 1.040 33.739 32.500 0.330 0.000 1.349 350 K HN -0.022 nan 8.250 nan 0.000 0.420 351 T N -0.049 114.511 114.554 0.008 0.000 2.910 351 T HA 0.970 5.319 4.350 -0.001 0.000 0.287 351 T C 0.255 174.724 174.700 -0.386 0.000 1.050 351 T CA -0.216 61.761 62.100 -0.205 0.000 1.011 351 T CB 1.984 70.785 68.868 -0.112 0.000 1.195 351 T HN 0.859 nan 8.240 nan 0.000 0.540 352 G N -0.149 108.194 108.800 -0.761 0.000 2.340 352 G HA2 0.553 4.513 3.960 -0.001 0.000 0.299 352 G HA3 0.553 4.513 3.960 -0.001 0.000 0.299 352 G C -2.050 172.522 174.900 -0.548 0.000 1.291 352 G CA -0.725 43.993 45.100 -0.637 0.000 0.841 352 G HN 0.944 nan 8.290 nan 0.000 0.500 353 K N -1.390 118.946 120.400 -0.106 0.000 2.527 353 K HA 0.695 5.015 4.320 -0.001 0.000 0.260 353 K C -2.334 174.476 176.600 0.349 0.000 0.937 353 K CA -1.016 55.353 56.287 0.137 0.000 0.826 353 K CB 2.671 35.230 32.500 0.097 0.000 1.359 353 K HN 0.863 nan 8.250 nan 0.000 0.434 354 Y N 1.473 121.953 120.300 0.300 0.000 2.373 354 Y HA 0.658 5.208 4.550 -0.001 0.000 0.336 354 Y C -1.866 174.202 175.900 0.280 0.000 0.979 354 Y CA -0.371 57.889 58.100 0.267 0.000 1.080 354 Y CB 2.158 40.764 38.460 0.244 0.000 1.190 354 Y HN 0.838 nan 8.280 nan 0.000 0.446 355 A N 6.789 129.326 122.820 -0.471 0.000 2.371 355 A HA 0.696 5.015 4.320 -0.001 0.000 0.311 355 A C -0.650 176.595 177.584 -0.565 0.000 1.068 355 A CA -1.102 50.746 52.037 -0.314 0.000 0.744 355 A CB 0.950 19.895 19.000 -0.092 0.000 1.239 355 A HN 1.022 nan 8.150 nan 0.000 0.435 362 T N 2.291 116.766 114.554 -0.132 0.000 2.772 362 T HA 0.403 4.752 4.350 -0.001 0.000 0.288 362 T C 0.478 175.104 174.700 -0.124 0.000 0.994 362 T CA -0.620 61.357 62.100 -0.206 0.000 0.951 362 T CB 1.431 70.226 68.868 -0.121 0.000 0.933 362 T HN 0.634 nan 8.240 nan 0.000 0.447 363 N N 1.408 119.990 118.700 -0.198 0.000 2.478 363 N HA 0.352 5.092 4.740 -0.001 0.000 0.275 363 N C 0.440 175.916 175.510 -0.056 0.000 1.221 363 N CA -0.828 52.146 53.050 -0.126 0.000 0.979 363 N CB 0.643 39.021 38.487 -0.182 0.000 1.202 363 N HN 0.107 nan 8.380 nan 0.000 0.564 364 D N -0.422 120.004 120.400 0.044 0.000 2.116 364 D HA -0.145 4.495 4.640 -0.001 0.000 0.193 364 D C 1.767 178.150 176.300 0.140 0.000 0.998 364 D CA 1.196 55.334 54.000 0.229 0.000 0.836 364 D CB -0.300 40.638 40.800 0.230 0.000 0.951 364 D HN 0.364 nan 8.370 nan 0.000 0.449 365 V N 0.640 120.565 119.914 0.018 0.000 2.358 365 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 365 V C 2.407 178.404 176.094 -0.161 0.000 1.047 365 V CA 1.674 63.993 62.300 0.032 0.000 1.035 365 V CB -0.468 31.424 31.823 0.116 0.000 0.658 365 V HN 0.146 nan 8.190 nan 0.000 0.452 366 K N 0.315 120.389 120.400 -0.544 0.000 2.044 366 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 366 K C 2.219 178.613 176.600 -0.343 0.000 1.049 366 K CA 2.042 57.824 56.287 -0.841 0.000 0.927 366 K CB -0.248 31.634 32.500 -1.030 0.000 0.713 366 K HN 0.511 nan 8.250 nan 0.000 0.443 367 Q N -0.012 119.664 119.800 -0.207 0.000 2.050 367 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 367 Q C 2.100 177.786 176.000 -0.523 0.000 0.980 367 Q CA 1.531 57.244 55.803 -0.150 0.000 0.840 367 Q CB -0.254 28.603 28.738 0.198 0.000 0.898 367 Q HN 0.286 nan 8.270 nan 0.000 0.424 368 L N 0.489 121.316 121.223 -0.660 0.000 1.990 368 L HA -0.220 4.119 4.340 -0.001 0.000 0.213 368 L C 2.159 178.819 176.870 -0.350 0.000 1.072 368 L CA 2.149 56.505 54.840 -0.806 0.000 0.755 368 L CB -1.195 40.572 42.059 -0.488 0.000 0.889 368 L HN 0.159 nan 8.230 nan 0.000 0.432 369 T N -0.162 114.396 114.554 0.006 0.000 2.624 369 T HA -0.260 4.089 4.350 -0.001 0.000 0.268 369 T C 1.646 176.306 174.700 -0.067 0.000 1.041 369 T CA 2.117 64.343 62.100 0.209 0.000 1.159 369 T CB -0.228 68.800 68.868 0.267 0.000 0.863 369 T HN 0.577 nan 8.240 nan 0.000 0.434 370 E N 0.847 120.907 120.200 -0.235 0.000 2.110 370 E HA -0.050 4.300 4.350 -0.001 0.000 0.193 370 E C 2.520 178.752 176.600 -0.614 0.000 0.988 370 E CA 0.963 57.157 56.400 -0.342 0.000 0.804 370 E CB -0.239 29.329 29.700 -0.220 0.000 0.745 370 E HN 0.507 nan 8.360 nan 0.000 0.458 371 A N 1.275 123.555 122.820 -0.900 0.000 1.877 371 A HA -0.153 4.167 4.320 -0.001 0.000 0.216 371 A C 2.572 179.852 177.584 -0.507 0.000 1.186 371 A CA 1.276 52.748 52.037 -0.942 0.000 0.620 371 A CB -0.834 17.674 19.000 -0.820 0.000 0.822 371 A HN 0.125 nan 8.150 nan 0.000 0.443 372 V N 0.420 120.074 119.914 -0.434 0.000 2.282 372 V HA -0.387 3.733 4.120 -0.001 0.000 0.249 372 V C 2.689 178.649 176.094 -0.224 0.000 1.057 372 V CA 2.481 64.478 62.300 -0.505 0.000 1.032 372 V CB -1.082 30.463 31.823 -0.465 0.000 0.645 372 V HN 0.707 nan 8.190 nan 0.000 0.447 373 Q N -0.249 119.492 119.800 -0.099 0.000 2.079 373 Q HA -0.204 4.136 4.340 -0.001 0.000 0.200 373 Q C 2.411 178.490 176.000 0.131 0.000 0.974 373 Q CA 1.343 57.205 55.803 0.098 0.000 0.840 373 Q CB -0.344 28.233 28.738 -0.269 0.000 0.898 373 Q HN 0.540 nan 8.270 nan 0.000 0.430 374 K N 1.217 121.577 120.400 -0.067 0.000 2.009 374 K HA -0.207 4.113 4.320 -0.001 0.000 0.210 374 K C 1.955 178.481 176.600 -0.124 0.000 1.049 374 K CA 1.396 57.649 56.287 -0.056 0.000 0.929 374 K CB -0.123 32.298 32.500 -0.132 0.000 0.714 374 K HN 0.105 nan 8.250 nan 0.000 0.440 375 I N 1.332 121.771 120.570 -0.218 0.000 2.226 375 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 375 I C 2.346 178.437 176.117 -0.044 0.000 1.100 375 I CA 1.551 62.696 61.300 -0.259 0.000 1.374 375 I CB -0.636 37.251 38.000 -0.188 0.000 1.057 375 I HN 0.244 nan 8.210 nan 0.000 0.413 376 T N -0.392 114.224 114.554 0.104 0.000 2.674 376 T HA -0.230 4.119 4.350 -0.001 0.000 0.265 376 T C 2.008 176.605 174.700 -0.171 0.000 1.039 376 T CA 2.287 64.344 62.100 -0.073 0.000 1.150 376 T CB -1.108 67.566 68.868 -0.323 0.000 0.864 376 T HN 0.580 nan 8.240 nan 0.000 0.427 377 T N 1.850 116.422 114.554 0.031 0.000 2.665 377 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 377 T C 1.775 176.491 174.700 0.027 0.000 1.035 377 T CA 1.649 63.836 62.100 0.145 0.000 1.151 377 T CB -0.674 68.428 68.868 0.390 0.000 0.862 377 T HN 0.556 nan 8.240 nan 0.000 0.438 378 E N 1.178 121.327 120.200 -0.084 0.000 2.058 378 E HA -0.148 4.202 4.350 -0.001 0.000 0.194 378 E C 2.568 179.095 176.600 -0.122 0.000 0.997 378 E CA 1.369 57.652 56.400 -0.196 0.000 0.801 378 E CB -0.440 28.892 29.700 -0.614 0.000 0.746 378 E HN 0.622 nan 8.360 nan 0.000 0.450 379 S N 0.959 116.596 115.700 -0.105 0.000 2.365 379 S HA -0.199 4.270 4.470 -0.001 0.000 0.225 379 S C 2.081 176.604 174.600 -0.129 0.000 1.039 379 S CA 1.157 59.368 58.200 0.019 0.000 1.033 379 S CB -0.250 62.962 63.200 0.021 0.000 0.887 379 S HN 0.161 nan 8.310 nan 0.000 0.447 380 I N 0.906 121.287 120.570 -0.315 0.000 2.163 380 I HA -0.123 4.046 4.170 -0.001 0.000 0.243 380 I C 2.443 178.353 176.117 -0.345 0.000 1.085 380 I CA 0.999 61.991 61.300 -0.514 0.000 1.347 380 I CB -0.426 37.106 38.000 -0.780 0.000 1.044 380 I HN 0.189 nan 8.210 nan 0.000 0.408 381 V N 0.400 120.164 119.914 -0.251 0.000 2.343 381 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 381 V C 2.222 178.284 176.094 -0.053 0.000 1.051 381 V CA 1.980 64.210 62.300 -0.116 0.000 1.036 381 V CB -0.276 31.574 31.823 0.045 0.000 0.654 381 V HN 0.282 nan 8.190 nan 0.000 0.451 382 I N -1.907 118.503 120.570 -0.265 0.000 2.235 382 I HA -0.134 4.036 4.170 -0.001 0.000 0.241 382 I C 1.959 177.632 176.117 -0.740 0.000 1.085 382 I CA 1.514 62.457 61.300 -0.596 0.000 1.378 382 I CB -0.233 36.977 38.000 -1.316 0.000 1.076 382 I HN 0.333 nan 8.210 nan 0.000 0.415 383 W N -0.276 120.687 121.300 -0.561 0.000 2.975 383 W HA 0.405 5.064 4.660 -0.001 0.000 0.316 383 W C 1.571 177.474 176.519 -1.027 0.000 1.131 383 W CA 0.712 57.538 57.345 -0.864 0.000 1.624 383 W CB -0.390 28.585 29.460 -0.808 0.000 1.038 383 W HN 0.316 nan 8.180 nan 0.000 0.571 384 G N 2.136 110.426 108.800 -0.851 0.000 2.162 384 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 384 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 384 G C 0.259 175.113 174.900 -0.076 0.000 0.976 384 G CA 1.015 45.846 45.100 -0.448 0.000 0.655 384 G HN 0.323 nan 8.290 nan 0.000 0.533 385 K N -0.674 119.649 120.400 -0.128 0.000 2.512 385 K HA 0.712 5.031 4.320 -0.001 0.000 0.263 385 K C -0.354 176.166 176.600 -0.133 0.000 0.966 385 K CA -0.197 56.080 56.287 -0.016 0.000 0.851 385 K CB 1.564 34.124 32.500 0.100 0.000 1.395 385 K HN 0.514 nan 8.250 nan 0.000 0.440 386 T N -0.179 114.309 114.554 -0.110 0.000 2.837 386 T HA 0.458 4.807 4.350 -0.001 0.000 0.285 386 T C -2.025 172.580 174.700 -0.158 0.000 0.984 386 T CA -1.607 60.389 62.100 -0.174 0.000 1.049 386 T CB 1.067 69.820 68.868 -0.192 0.000 0.947 386 T HN 0.507 nan 8.240 nan 0.000 0.472 387 P HA 0.284 nan 4.420 nan 0.000 0.274 387 P C -0.897 176.164 177.300 -0.398 0.000 1.246 387 P CA -0.659 62.186 63.100 -0.425 0.000 0.795 387 P CB 0.651 31.935 31.700 -0.693 0.000 1.006 388 K N 1.469 121.641 120.400 -0.380 0.000 2.267 388 K HA 0.328 4.647 4.320 -0.001 0.000 0.282 388 K C -1.064 175.350 176.600 -0.309 0.000 1.078 388 K CA -0.237 55.907 56.287 -0.240 0.000 0.903 388 K CB -0.776 31.614 32.500 -0.183 0.000 1.111 388 K HN 0.147 nan 8.250 nan 0.000 0.475 389 F N 3.157 123.024 119.950 -0.138 0.000 2.443 389 F HA 0.256 4.783 4.527 -0.001 0.000 0.353 389 F C 0.640 176.324 175.800 -0.194 0.000 1.101 389 F CA -0.096 57.815 58.000 -0.149 0.000 1.226 389 F CB 1.100 40.032 39.000 -0.115 0.000 1.140 389 F HN 0.363 nan 8.300 nan 0.000 0.557 390 K N 4.261 124.651 120.400 -0.017 0.000 2.414 390 K HA 0.431 4.750 4.320 -0.001 0.000 0.251 390 K C -1.264 175.283 176.600 -0.088 0.000 1.037 390 K CA -0.122 56.119 56.287 -0.076 0.000 0.980 390 K CB 0.455 32.932 32.500 -0.038 0.000 1.280 390 K HN 0.476 nan 8.250 nan 0.000 0.451 391 L N 5.095 126.172 121.223 -0.243 0.000 2.276 391 L HA 0.391 4.731 4.340 -0.001 0.000 0.286 391 L C -1.730 175.109 176.870 -0.051 0.000 1.061 391 L CA -2.054 52.638 54.840 -0.247 0.000 0.807 391 L CB 0.954 42.650 42.059 -0.605 0.000 1.177 391 L HN 0.391 nan 8.230 nan 0.000 0.429 392 P HA 0.185 nan 4.420 nan 0.000 0.225 392 P C -0.399 176.994 177.300 0.155 0.000 1.768 392 P CA 0.576 63.746 63.100 0.118 0.000 0.943 392 P CB 0.319 32.123 31.700 0.173 0.000 1.936 393 I N -1.197 119.474 120.570 0.169 0.000 3.279 393 I HA 0.286 4.455 4.170 -0.001 0.000 0.315 393 I C -1.107 175.138 176.117 0.213 0.000 1.225 393 I CA -1.365 60.060 61.300 0.207 0.000 0.947 393 I CB 3.083 41.232 38.000 0.249 0.000 1.293 393 I HN -0.202 nan 8.210 nan 0.000 0.468 394 Q N 2.748 122.628 119.800 0.133 0.000 2.274 394 Q HA 0.158 4.497 4.340 -0.001 0.000 0.256 394 Q C 0.633 176.502 176.000 -0.219 0.000 0.927 394 Q CA -0.229 55.584 55.803 0.016 0.000 0.939 394 Q CB 1.803 30.565 28.738 0.039 0.000 1.201 394 Q HN 0.590 nan 8.270 nan 0.000 0.426 395 K N 3.352 123.387 120.400 -0.608 0.000 2.052 395 K HA -0.296 4.023 4.320 -0.001 0.000 0.215 395 K C 0.826 177.107 176.600 -0.531 0.000 1.053 395 K CA 2.490 57.961 56.287 -1.361 0.000 0.934 395 K CB 0.132 32.086 32.500 -0.910 0.000 0.717 395 K HN 0.557 nan 8.250 nan 0.000 0.450 396 E N 0.262 120.333 120.200 -0.215 0.000 2.085 396 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 396 E C 2.134 178.723 176.600 -0.019 0.000 0.994 396 E CA 2.070 58.439 56.400 -0.051 0.000 0.801 396 E CB -0.546 29.162 29.700 0.013 0.000 0.743 396 E HN 0.400 nan 8.360 nan 0.000 0.453 397 T N 0.289 114.866 114.554 0.038 0.000 2.737 397 T HA -0.157 4.192 4.350 -0.001 0.000 0.265 397 T C 1.258 176.062 174.700 0.173 0.000 1.038 397 T CA 1.124 63.334 62.100 0.184 0.000 1.144 397 T CB -0.412 68.579 68.868 0.206 0.000 0.866 397 T HN 0.413 nan 8.240 nan 0.000 0.434 398 W N 1.962 123.217 121.300 -0.076 0.000 2.342 398 W HA -0.140 4.520 4.660 -0.000 0.000 0.297 398 W C 1.764 178.220 176.519 -0.104 0.000 1.213 398 W CA 1.345 58.635 57.345 -0.092 0.000 1.251 398 W CB -0.156 29.225 29.460 -0.131 0.000 1.136 398 W HN 0.379 nan 8.180 nan 0.000 0.526 399 E N -0.495 119.571 120.200 -0.224 0.000 2.072 399 E HA -0.203 4.146 4.350 -0.001 0.000 0.190 399 E C 2.367 178.740 176.600 -0.379 0.000 0.982 399 E CA 2.354 58.536 56.400 -0.362 0.000 0.803 399 E CB -0.425 28.998 29.700 -0.461 0.000 0.755 399 E HN 0.170 nan 8.360 nan 0.000 0.453 400 T N -1.367 112.982 114.554 -0.342 0.000 2.737 400 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 400 T C 1.476 175.674 174.700 -0.836 0.000 1.038 400 T CA 1.476 63.218 62.100 -0.598 0.000 1.144 400 T CB -0.284 68.163 68.868 -0.702 0.000 0.866 400 T HN 0.312 nan 8.240 nan 0.000 0.434 401 W N 0.816 121.958 121.300 -0.265 0.000 2.481 401 W HA 0.224 4.883 4.660 -0.001 0.000 0.293 401 W C 2.412 178.617 176.519 -0.523 0.000 1.201 401 W CA 0.021 57.181 57.345 -0.308 0.000 1.328 401 W CB -0.751 28.657 29.460 -0.086 0.000 1.112 401 W HN 0.400 nan 8.180 nan 0.000 0.546 402 W N 1.971 122.844 121.300 -0.710 0.000 2.258 402 W HA -0.319 4.341 4.660 -0.000 0.000 0.302 402 W C 1.052 177.251 176.519 -0.533 0.000 1.241 402 W CA 2.259 59.032 57.345 -0.953 0.000 1.246 402 W CB -2.054 26.228 29.460 -1.964 0.000 1.134 402 W HN -0.052 nan 8.180 nan 0.000 0.531 403 T N 0.177 113.828 114.554 -1.505 0.000 3.118 403 T HA -0.080 4.270 4.350 -0.001 0.000 0.260 403 T C 1.281 175.582 174.700 -0.664 0.000 1.139 403 T CA 1.192 62.521 62.100 -1.285 0.000 1.085 403 T CB -0.198 67.866 68.868 -1.340 0.000 0.934 403 T HN 0.150 nan 8.240 nan 0.000 0.518 404 E N 0.574 120.344 120.200 -0.717 0.000 2.385 404 E HA 0.051 4.400 4.350 -0.001 0.000 0.194 404 E C 0.534 176.603 176.600 -0.885 0.000 1.013 404 E CA 0.726 56.648 56.400 -0.796 0.000 0.866 404 E CB 0.026 29.138 29.700 -0.979 0.000 0.832 404 E HN 0.730 nan 8.360 nan 0.000 0.500 405 Y N -2.143 118.108 120.300 -0.081 0.000 2.448 405 Y HA 0.166 4.716 4.550 -0.001 0.000 0.257 405 Y C 0.852 176.730 175.900 -0.036 0.000 1.089 405 Y CA -1.329 56.735 58.100 -0.060 0.000 1.245 405 Y CB -0.120 38.305 38.460 -0.059 0.000 1.282 405 Y HN 0.006 nan 8.280 nan 0.000 0.529 406 W N 4.329 125.541 121.300 -0.146 0.000 2.295 406 W HA 0.025 4.684 4.660 -0.001 0.000 0.335 406 W C 0.258 176.701 176.519 -0.126 0.000 1.351 406 W CA 1.187 58.472 57.345 -0.099 0.000 1.273 406 W CB 0.904 30.283 29.460 -0.134 0.000 1.214 406 W HN 0.312 nan 8.180 nan 0.000 0.563 407 Q N 3.303 122.693 119.800 -0.683 0.000 2.215 407 Q HA 0.140 4.479 4.340 -0.001 0.000 0.257 407 Q C 0.514 176.152 176.000 -0.604 0.000 0.792 407 Q CA -0.064 55.446 55.803 -0.489 0.000 0.958 407 Q CB 0.782 29.273 28.738 -0.412 0.000 1.158 407 Q HN 0.437 nan 8.270 nan 0.000 0.490 408 A N 1.620 123.770 122.820 -1.117 0.000 2.386 408 A HA 0.240 4.559 4.320 -0.001 0.000 0.248 408 A C 1.252 178.568 177.584 -0.447 0.000 1.082 408 A CA 0.337 51.739 52.037 -1.059 0.000 0.789 408 A CB 0.351 18.039 19.000 -2.186 0.000 1.025 408 A HN 0.271 nan 8.150 nan 0.000 0.490 409 T N -0.961 113.356 114.554 -0.395 0.000 3.118 409 T HA 0.058 4.408 4.350 -0.001 0.000 0.260 409 T C 0.470 175.287 174.700 0.195 0.000 1.139 409 T CA 0.321 62.414 62.100 -0.011 0.000 1.085 409 T CB -0.449 68.440 68.868 0.034 0.000 0.934 409 T HN 0.678 nan 8.240 nan 0.000 0.518 410 W N 0.461 122.036 121.300 0.458 0.000 2.576 410 W HA 0.752 5.412 4.660 -0.001 0.000 0.360 410 W C -1.150 175.739 176.519 0.618 0.000 1.109 410 W CA -1.848 55.766 57.345 0.449 0.000 1.237 410 W CB 0.788 30.490 29.460 0.404 0.000 1.369 410 W HN -0.114 nan 8.180 nan 0.000 0.609 411 I N 3.040 124.097 120.570 0.812 0.000 2.531 411 I HA 0.178 4.348 4.170 -0.001 0.000 0.283 411 I C -2.099 174.095 176.117 0.129 0.000 1.083 411 I CA -2.128 59.384 61.300 0.354 0.000 1.071 411 I CB 1.896 39.866 38.000 -0.050 0.000 1.210 411 I HN -0.007 nan 8.210 nan 0.000 0.450 412 P HA 0.256 nan 4.420 nan 0.000 0.277 412 P C -0.719 176.356 177.300 -0.376 0.000 1.276 412 P CA -0.252 62.863 63.100 0.024 0.000 0.788 412 P CB 0.850 32.733 31.700 0.305 0.000 1.114 413 E N -0.729 119.324 120.200 -0.246 0.000 2.248 413 E HA 0.447 4.796 4.350 -0.001 0.000 0.272 413 E C -0.895 175.558 176.600 -0.245 0.000 1.008 413 E CA -0.347 55.784 56.400 -0.449 0.000 0.856 413 E CB 0.704 30.262 29.700 -0.237 0.000 1.120 413 E HN 0.439 nan 8.360 nan 0.000 0.397 414 W N 0.200 121.382 121.300 -0.196 0.000 3.083 414 W HA 0.576 5.235 4.660 -0.001 0.000 0.333 414 W C -1.061 175.154 176.519 -0.506 0.000 1.217 414 W CA -0.965 56.145 57.345 -0.392 0.000 1.170 414 W CB 0.513 29.569 29.460 -0.674 0.000 1.437 414 W HN 0.293 nan 8.180 nan 0.000 0.557 415 E N 0.687 120.685 120.200 -0.337 0.000 2.367 415 E HA 0.588 4.937 4.350 -0.001 0.000 0.273 415 E C -1.614 174.562 176.600 -0.708 0.000 0.903 415 E CA -1.049 55.135 56.400 -0.360 0.000 0.764 415 E CB 2.392 32.023 29.700 -0.114 0.000 1.252 415 E HN 0.229 nan 8.360 nan 0.000 0.446 416 F N 1.131 121.090 119.950 0.015 0.000 2.399 416 F HA 0.546 5.072 4.527 -0.001 0.000 0.334 416 F C 0.322 176.129 175.800 0.012 0.000 1.097 416 F CA -0.817 57.168 58.000 -0.024 0.000 1.076 416 F CB 1.349 40.343 39.000 -0.009 0.000 1.162 416 F HN 0.227 nan 8.300 nan 0.000 0.495 417 V N -0.444 119.538 119.914 0.114 0.000 3.206 417 V HA 0.581 4.700 4.120 -0.001 0.000 0.305 417 V C -1.328 174.819 176.094 0.089 0.000 1.257 417 V CA -1.031 61.321 62.300 0.086 0.000 1.057 417 V CB 2.412 34.263 31.823 0.047 0.000 1.075 417 V HN 0.709 nan 8.190 nan 0.000 0.443 418 N N 1.807 120.550 118.700 0.072 0.000 2.621 418 N HA 0.337 5.077 4.740 -0.001 0.000 0.237 418 N C -0.391 175.146 175.510 0.044 0.000 0.997 418 N CA -0.282 52.804 53.050 0.060 0.000 0.918 418 N CB 1.553 40.072 38.487 0.053 0.000 1.122 418 N HN 0.936 nan 8.380 nan 0.000 0.510 419 T N 2.659 117.240 114.554 0.044 0.000 2.849 419 T HA 0.050 4.399 4.350 -0.001 0.000 0.289 419 T C -2.037 172.656 174.700 -0.012 0.000 1.010 419 T CA -0.553 61.564 62.100 0.028 0.000 1.161 419 T CB 0.007 68.897 68.868 0.037 0.000 0.989 419 T HN 0.281 nan 8.240 nan 0.000 0.523 420 P HA 0.179 nan 4.420 nan 0.000 0.276 420 P C -1.607 175.578 177.300 -0.192 0.000 1.253 420 P CA -1.749 61.302 63.100 -0.081 0.000 0.766 420 P CB 0.716 32.388 31.700 -0.047 0.000 0.845 421 P HA -0.247 nan 4.420 nan 0.000 0.226 421 P C 1.414 178.430 177.300 -0.473 0.000 1.154 421 P CA 1.751 64.695 63.100 -0.262 0.000 0.918 421 P CB 0.045 31.614 31.700 -0.218 0.000 0.790 422 L N -1.063 119.705 121.223 -0.760 0.000 1.988 422 L HA -0.116 4.224 4.340 -0.001 0.000 0.207 422 L C 2.838 178.747 176.870 -1.602 0.000 1.071 422 L CA 1.254 55.097 54.840 -1.661 0.000 0.744 422 L CB -1.490 39.037 42.059 -2.555 0.000 0.893 422 L HN -0.183 nan 8.230 nan 0.000 0.433 423 V N 0.675 120.061 119.914 -0.880 0.000 2.357 423 V HA -0.412 3.707 4.120 -0.001 0.000 0.257 423 V C 2.655 178.688 176.094 -0.102 0.000 1.082 423 V CA 2.450 64.629 62.300 -0.202 0.000 1.078 423 V CB -0.792 31.069 31.823 0.064 0.000 0.663 423 V HN 0.508 nan 8.190 nan 0.000 0.455 424 K N 0.375 120.653 120.400 -0.202 0.000 2.026 424 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 424 K C 2.123 178.673 176.600 -0.084 0.000 1.048 424 K CA 2.087 58.322 56.287 -0.087 0.000 0.929 424 K CB -0.162 32.268 32.500 -0.116 0.000 0.713 424 K HN 0.646 nan 8.250 nan 0.000 0.439 425 L N -2.772 118.313 121.223 -0.230 0.000 2.202 425 L HA 0.139 4.478 4.340 -0.001 0.000 0.205 425 L C 1.884 178.701 176.870 -0.088 0.000 1.083 425 L CA -0.047 54.709 54.840 -0.140 0.000 0.790 425 L CB -0.840 41.116 42.059 -0.172 0.000 0.942 425 L HN 0.053 nan 8.230 nan 0.000 0.452 426 W N 0.610 121.625 121.300 -0.476 0.000 2.336 426 W HA -0.184 4.475 4.660 -0.001 0.000 0.277 426 W C 1.619 177.706 176.519 -0.721 0.000 1.211 426 W CA 0.924 57.660 57.345 -1.016 0.000 1.187 426 W CB -0.818 27.307 29.460 -2.226 0.000 1.132 426 W HN 0.311 nan 8.180 nan 0.000 0.562 427 Y N -1.234 119.089 120.300 0.037 0.000 2.500 427 Y HA 0.190 4.740 4.550 -0.001 0.000 0.246 427 Y C 1.514 177.480 175.900 0.110 0.000 1.146 427 Y CA -0.685 57.517 58.100 0.169 0.000 1.230 427 Y CB -0.635 37.935 38.460 0.182 0.000 1.214 427 Y HN -0.118 nan 8.280 nan 0.000 0.526 428 Q N 0.000 119.909 119.800 0.181 0.000 2.315 428 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 428 Q CA 0.000 55.870 55.803 0.111 0.000 1.022 428 Q CB 0.000 28.762 28.738 0.041 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481