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 1ep4_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXXXX XHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXXYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWY 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 0.000 176.144 176.117 0.046 0.000 1.063 5 I CA 0.000 61.323 61.300 0.039 0.000 1.566 5 I CB 0.000 38.029 38.000 0.048 0.000 1.214 6 E N 1.845 122.075 120.200 0.049 0.000 2.214 6 E HA 0.536 4.888 4.350 0.004 0.000 0.274 6 E C -0.885 175.753 176.600 0.064 0.000 0.977 6 E CA -0.341 56.090 56.400 0.052 0.000 0.827 6 E CB 1.912 31.639 29.700 0.045 0.000 1.130 6 E HN 0.634 nan 8.360 nan 0.000 0.394 7 T N -0.413 114.182 114.554 0.068 0.000 2.902 7 T HA 0.386 4.738 4.350 0.004 0.000 0.283 7 T C -0.157 174.588 174.700 0.075 0.000 1.009 7 T CA -0.840 61.310 62.100 0.083 0.000 1.051 7 T CB 1.250 70.175 68.868 0.094 0.000 0.999 7 T HN 0.152 nan 8.240 nan 0.000 0.474 8 V N 5.564 125.525 119.914 0.079 0.000 2.455 8 V HA 0.342 4.464 4.120 0.004 0.000 0.273 8 V C -1.771 174.367 176.094 0.073 0.000 1.045 8 V CA -1.694 60.643 62.300 0.061 0.000 0.976 8 V CB 0.601 32.446 31.823 0.037 0.000 0.993 8 V HN 0.837 nan 8.190 nan 0.000 0.475 9 P HA 0.234 nan 4.420 nan 0.000 0.276 9 P C -0.629 176.715 177.300 0.072 0.000 1.264 9 P CA 0.082 63.226 63.100 0.072 0.000 0.769 9 P CB 1.216 32.953 31.700 0.062 0.000 0.840 10 V N 4.267 124.195 119.914 0.024 0.000 2.834 10 V HA 0.557 4.679 4.120 0.004 0.000 0.313 10 V C 0.398 176.423 176.094 -0.115 0.000 1.060 10 V CA -0.397 61.868 62.300 -0.059 0.000 0.989 10 V CB 1.657 33.215 31.823 -0.441 0.000 1.041 10 V HN 0.478 nan 8.190 nan 0.000 0.459 11 K N 1.407 121.709 120.400 -0.162 0.000 2.512 11 K HA 0.674 4.996 4.320 0.004 0.000 0.263 11 K C -1.618 174.909 176.600 -0.122 0.000 0.966 11 K CA -0.534 55.702 56.287 -0.086 0.000 0.851 11 K CB 1.838 34.279 32.500 -0.099 0.000 1.395 11 K HN 0.569 nan 8.250 nan 0.000 0.440 12 L N 3.061 124.248 121.223 -0.059 0.000 2.325 12 L HA 0.437 4.780 4.340 0.004 0.000 0.279 12 L C -0.024 176.768 176.870 -0.130 0.000 1.054 12 L CA -0.904 53.874 54.840 -0.104 0.000 0.804 12 L CB 1.345 43.295 42.059 -0.183 0.000 1.200 12 L HN 0.540 nan 8.230 nan 0.000 0.436 13 K N 4.161 124.476 120.400 -0.143 0.000 2.404 13 K HA -0.023 4.299 4.320 0.004 0.000 0.271 13 K C -2.051 174.489 176.600 -0.101 0.000 1.130 13 K CA -0.971 55.232 56.287 -0.139 0.000 1.181 13 K CB -0.272 32.159 32.500 -0.115 0.000 0.840 13 K HN 0.319 nan 8.250 nan 0.000 0.483 14 P HA -0.169 nan 4.420 nan 0.000 0.227 14 P C 0.461 177.732 177.300 -0.048 0.000 1.036 14 P CA 0.973 64.034 63.100 -0.065 0.000 1.080 14 P CB -0.120 31.540 31.700 -0.068 0.000 1.046 15 G N 1.770 110.547 108.800 -0.038 0.000 2.321 15 G HA2 -0.102 3.861 3.960 0.004 0.000 0.174 15 G HA3 -0.102 3.861 3.960 0.004 0.000 0.174 15 G C -0.107 174.777 174.900 -0.027 0.000 1.008 15 G CA -0.532 44.553 45.100 -0.025 0.000 0.739 15 G HN 0.325 nan 8.290 nan 0.000 0.502 16 M N 0.372 119.944 119.600 -0.046 0.000 2.762 16 M HA 0.757 5.239 4.480 0.004 0.000 0.306 16 M C -0.668 175.583 176.300 -0.082 0.000 1.223 16 M CA -0.501 54.762 55.300 -0.062 0.000 0.896 16 M CB 1.472 34.018 32.600 -0.090 0.000 1.684 16 M HN 0.147 nan 8.290 nan 0.000 0.491 17 D N -0.834 119.506 120.400 -0.101 0.000 2.570 17 D HA 0.603 5.245 4.640 0.004 0.000 0.244 17 D C -0.253 175.878 176.300 -0.282 0.000 1.178 17 D CA -0.138 53.792 54.000 -0.116 0.000 0.881 17 D CB 1.730 42.582 40.800 0.085 0.000 1.453 17 D HN 0.711 nan 8.370 nan 0.000 0.447 18 G N 0.671 109.108 108.800 -0.606 0.000 2.732 18 G HA2 0.319 4.282 3.960 0.004 0.000 0.244 18 G HA3 0.319 4.282 3.960 0.004 0.000 0.244 18 G C -2.161 172.644 174.900 -0.158 0.000 1.226 18 G CA -0.699 43.952 45.100 -0.748 0.000 0.860 18 G HN 0.455 nan 8.290 nan 0.000 0.583 19 P HA 0.305 nan 4.420 nan 0.000 0.284 19 P C -1.023 176.411 177.300 0.224 0.000 1.253 19 P CA -0.349 62.817 63.100 0.110 0.000 0.800 19 P CB 1.442 33.199 31.700 0.095 0.000 0.961 20 K N 1.812 122.320 120.400 0.180 0.000 2.877 20 K HA 0.338 4.660 4.320 0.004 0.000 0.176 20 K C -0.675 175.991 176.600 0.110 0.000 1.075 20 K CA -0.522 55.858 56.287 0.156 0.000 0.939 20 K CB 1.058 33.641 32.500 0.138 0.000 1.237 20 K HN 0.210 nan 8.250 nan 0.000 0.607 21 V N 1.679 121.658 119.914 0.108 0.000 2.509 21 V HA 0.188 4.311 4.120 0.004 0.000 0.284 21 V C 0.470 176.619 176.094 0.091 0.000 1.047 21 V CA -0.738 61.622 62.300 0.100 0.000 0.952 21 V CB 1.288 33.171 31.823 0.101 0.000 0.988 21 V HN 0.419 nan 8.190 nan 0.000 0.469 22 K N 2.567 123.030 120.400 0.105 0.000 2.401 22 K HA 0.171 4.493 4.320 0.004 0.000 0.278 22 K C 0.011 176.683 176.600 0.119 0.000 1.018 22 K CA -0.145 56.202 56.287 0.099 0.000 0.981 22 K CB 0.485 33.057 32.500 0.119 0.000 0.933 22 K HN 0.676 nan 8.250 nan 0.000 0.477 23 Q N 4.482 124.321 119.800 0.065 0.000 2.349 23 Q HA 0.032 4.375 4.340 0.004 0.000 0.254 23 Q C -1.121 174.935 176.000 0.093 0.000 0.980 23 Q CA -0.413 55.413 55.803 0.039 0.000 0.924 23 Q CB 0.501 29.222 28.738 -0.029 0.000 1.209 23 Q HN 0.503 nan 8.270 nan 0.000 0.445 24 W N 7.118 128.430 121.300 0.020 0.000 2.170 24 W HA 0.189 4.851 4.660 0.003 0.000 0.342 24 W C -2.196 174.333 176.519 0.015 0.000 1.294 24 W CA -1.489 55.905 57.345 0.082 0.000 1.246 24 W CB 0.667 30.277 29.460 0.251 0.000 1.156 24 W HN 0.580 nan 8.180 nan 0.000 0.572 25 P HA 0.140 nan 4.420 nan 0.000 0.271 25 P C -0.889 176.398 177.300 -0.022 0.000 1.218 25 P CA 0.418 63.369 63.100 -0.248 0.000 0.780 25 P CB 1.172 32.624 31.700 -0.414 0.000 0.901 26 L N 1.120 122.318 121.223 -0.042 0.000 2.323 26 L HA 0.477 4.819 4.340 0.004 0.000 0.265 26 L C 1.158 177.990 176.870 -0.064 0.000 1.012 26 L CA -0.938 53.889 54.840 -0.022 0.000 0.820 26 L CB 1.902 43.939 42.059 -0.038 0.000 1.334 26 L HN 0.362 nan 8.230 nan 0.000 0.427 27 T N -3.584 110.930 114.554 -0.067 0.000 2.813 27 T HA 0.071 4.423 4.350 0.004 0.000 0.297 27 T C 0.853 175.503 174.700 -0.083 0.000 1.036 27 T CA -0.382 61.680 62.100 -0.063 0.000 1.044 27 T CB 1.381 70.226 68.868 -0.037 0.000 0.993 27 T HN 0.780 nan 8.240 nan 0.000 0.535 28 E N 0.293 120.453 120.200 -0.067 0.000 2.058 28 E HA -0.249 4.103 4.350 0.004 0.000 0.194 28 E C 2.002 178.533 176.600 -0.116 0.000 0.997 28 E CA 1.672 58.025 56.400 -0.077 0.000 0.801 28 E CB -0.130 29.540 29.700 -0.051 0.000 0.746 28 E HN 0.893 nan 8.360 nan 0.000 0.450 29 E N 0.576 120.713 120.200 -0.105 0.000 2.055 29 E HA -0.293 4.059 4.350 0.004 0.000 0.209 29 E C 1.932 178.291 176.600 -0.402 0.000 1.036 29 E CA 2.214 58.515 56.400 -0.165 0.000 0.849 29 E CB 0.008 29.683 29.700 -0.041 0.000 0.767 29 E HN 0.135 nan 8.360 nan 0.000 0.461 30 K N -0.134 120.025 120.400 -0.403 0.000 2.211 30 K HA -0.143 4.179 4.320 0.004 0.000 0.204 30 K C 2.190 178.566 176.600 -0.373 0.000 1.047 30 K CA 1.343 57.311 56.287 -0.532 0.000 0.935 30 K CB -0.146 32.186 32.500 -0.279 0.000 0.728 30 K HN 0.328 nan 8.250 nan 0.000 0.452 31 I N 1.110 121.535 120.570 -0.242 0.000 2.233 31 I HA -0.263 3.909 4.170 0.004 0.000 0.243 31 I C 2.095 178.107 176.117 -0.176 0.000 1.093 31 I CA 1.244 62.445 61.300 -0.166 0.000 1.380 31 I CB -0.194 37.737 38.000 -0.115 0.000 1.067 31 I HN 0.105 nan 8.210 nan 0.000 0.413 32 K N 1.177 121.460 120.400 -0.195 0.000 2.009 32 K HA -0.201 4.121 4.320 0.004 0.000 0.210 32 K C 2.292 178.765 176.600 -0.210 0.000 1.049 32 K CA 1.762 57.950 56.287 -0.165 0.000 0.929 32 K CB -0.403 32.012 32.500 -0.142 0.000 0.714 32 K HN 0.307 nan 8.250 nan 0.000 0.440 33 A N 1.684 124.264 122.820 -0.400 0.000 1.883 33 A HA -0.177 4.145 4.320 0.004 0.000 0.217 33 A C 2.202 179.647 177.584 -0.232 0.000 1.186 33 A CA 1.420 53.186 52.037 -0.452 0.000 0.624 33 A CB -0.825 17.475 19.000 -1.167 0.000 0.822 33 A HN 0.194 nan 8.150 nan 0.000 0.444 34 L N -0.649 120.438 121.223 -0.227 0.000 2.043 34 L HA -0.192 4.150 4.340 0.004 0.000 0.212 34 L C 2.625 179.480 176.870 -0.025 0.000 1.075 34 L CA 1.663 56.449 54.840 -0.090 0.000 0.752 34 L CB -0.503 41.515 42.059 -0.069 0.000 0.891 34 L HN 0.405 nan 8.230 nan 0.000 0.432 35 V N -0.474 119.419 119.914 -0.034 0.000 2.515 35 V HA -0.222 3.900 4.120 0.004 0.000 0.250 35 V C 2.169 178.265 176.094 0.003 0.000 1.058 35 V CA 1.642 63.948 62.300 0.011 0.000 1.064 35 V CB -0.144 31.679 31.823 -0.001 0.000 0.675 35 V HN 0.500 nan 8.190 nan 0.000 0.461 36 E N 0.466 120.655 120.200 -0.019 0.000 2.001 36 E HA -0.203 4.149 4.350 0.004 0.000 0.195 36 E C 2.205 178.805 176.600 -0.000 0.000 1.002 36 E CA 1.922 58.320 56.400 -0.004 0.000 0.819 36 E CB -0.368 29.334 29.700 0.003 0.000 0.769 36 E HN 0.594 nan 8.360 nan 0.000 0.454 37 I N 1.356 121.930 120.570 0.007 0.000 2.182 37 I HA -0.414 3.758 4.170 0.004 0.000 0.248 37 I C 2.582 178.679 176.117 -0.033 0.000 1.073 37 I CA 1.114 62.423 61.300 0.015 0.000 1.335 37 I CB -0.549 37.474 38.000 0.039 0.000 1.031 37 I HN 0.310 nan 8.210 nan 0.000 0.420 38 C N 0.298 119.555 119.300 -0.071 0.000 2.466 38 C HA -0.117 4.346 4.460 0.004 0.000 0.278 38 C C 3.087 177.907 174.990 -0.284 0.000 1.288 38 C CA 1.517 60.391 59.018 -0.241 0.000 1.722 38 C CB -1.265 26.298 27.740 -0.295 0.000 2.017 38 C HN 0.627 nan 8.230 nan 0.000 0.488 39 T N -0.381 114.119 114.554 -0.089 0.000 2.867 39 T HA -0.185 4.167 4.350 0.004 0.000 0.268 39 T C 1.550 176.226 174.700 -0.040 0.000 1.057 39 T CA 1.576 63.665 62.100 -0.019 0.000 1.136 39 T CB -0.360 68.531 68.868 0.038 0.000 0.874 39 T HN 0.710 nan 8.240 nan 0.000 0.466 40 E N 0.986 121.163 120.200 -0.038 0.000 2.047 40 E HA -0.058 4.295 4.350 0.004 0.000 0.191 40 E C 2.242 178.816 176.600 -0.044 0.000 0.987 40 E CA 0.854 57.241 56.400 -0.022 0.000 0.799 40 E CB -0.277 29.423 29.700 0.000 0.000 0.752 40 E HN 0.465 nan 8.360 nan 0.000 0.449 41 M N 0.508 120.059 119.600 -0.082 0.000 2.279 41 M HA -0.161 4.321 4.480 0.004 0.000 0.264 41 M C 2.284 178.490 176.300 -0.157 0.000 1.062 41 M CA 1.331 56.557 55.300 -0.123 0.000 1.099 41 M CB -0.097 32.396 32.600 -0.178 0.000 1.394 41 M HN 0.210 nan 8.290 nan 0.000 0.426 42 E N 0.668 120.774 120.200 -0.157 0.000 2.051 42 E HA -0.216 4.136 4.350 0.004 0.000 0.189 42 E C 1.944 178.516 176.600 -0.047 0.000 0.979 42 E CA 1.036 57.375 56.400 -0.100 0.000 0.803 42 E CB 0.070 29.755 29.700 -0.025 0.000 0.761 42 E HN 0.348 nan 8.360 nan 0.000 0.451 43 K N 0.554 120.934 120.400 -0.034 0.000 2.113 43 K HA -0.194 4.128 4.320 0.004 0.000 0.208 43 K C 1.426 178.014 176.600 -0.018 0.000 1.047 43 K CA 1.873 58.150 56.287 -0.017 0.000 0.928 43 K CB 0.055 32.550 32.500 -0.009 0.000 0.716 43 K HN 0.153 nan 8.250 nan 0.000 0.446 44 E N -1.423 118.760 120.200 -0.029 0.000 2.479 44 E HA 0.072 4.424 4.350 0.004 0.000 0.193 44 E C 0.793 177.372 176.600 -0.036 0.000 1.049 44 E CA 0.331 56.717 56.400 -0.023 0.000 0.870 44 E CB 0.538 30.229 29.700 -0.015 0.000 0.944 44 E HN 0.571 nan 8.360 nan 0.000 0.492 45 G N 1.951 110.722 108.800 -0.047 0.000 2.184 45 G HA2 -0.409 3.553 3.960 0.004 0.000 0.264 45 G HA3 -0.409 3.553 3.960 0.004 0.000 0.264 45 G C 0.989 175.844 174.900 -0.074 0.000 0.975 45 G CA 0.907 45.979 45.100 -0.045 0.000 0.642 45 G HN 0.271 nan 8.290 nan 0.000 0.536 46 K N -0.075 120.245 120.400 -0.133 0.000 2.032 46 K HA 0.088 4.411 4.320 0.004 0.000 0.209 46 K C 1.485 177.966 176.600 -0.199 0.000 1.048 46 K CA 1.658 57.819 56.287 -0.209 0.000 0.927 46 K CB -0.117 32.135 32.500 -0.414 0.000 0.712 46 K HN 0.830 nan 8.250 nan 0.000 0.441 47 I N -2.592 117.827 120.570 -0.251 0.000 2.828 47 I HA 0.387 4.560 4.170 0.004 0.000 0.302 47 I C -1.033 175.025 176.117 -0.099 0.000 1.101 47 I CA -1.074 60.072 61.300 -0.257 0.000 1.031 47 I CB 2.589 40.301 38.000 -0.479 0.000 1.231 47 I HN -0.185 nan 8.210 nan 0.000 0.427 48 S N 2.357 118.074 115.700 0.027 0.000 2.575 48 S HA 0.485 4.958 4.470 0.004 0.000 0.278 48 S C -0.686 173.989 174.600 0.125 0.000 1.139 48 S CA -1.146 57.109 58.200 0.091 0.000 0.954 48 S CB 1.489 64.697 63.200 0.014 0.000 1.054 48 S HN 0.707 nan 8.310 nan 0.000 0.483 49 K N 1.773 122.217 120.400 0.073 0.000 2.606 49 K HA 0.084 4.406 4.320 0.004 0.000 0.279 49 K C 0.222 176.697 176.600 -0.209 0.000 0.961 49 K CA 0.678 56.778 56.287 -0.313 0.000 1.002 49 K CB -0.115 32.186 32.500 -0.333 0.000 0.871 49 K HN 0.780 nan 8.250 nan 0.000 0.508 50 I N -2.787 117.617 120.570 -0.277 0.000 3.145 50 I HA 0.596 4.768 4.170 0.004 0.000 0.313 50 I C 0.278 176.284 176.117 -0.184 0.000 1.122 50 I CA -1.207 59.981 61.300 -0.187 0.000 0.987 50 I CB 1.958 39.860 38.000 -0.164 0.000 1.236 50 I HN 0.529 nan 8.210 nan 0.000 0.453 51 G N 0.670 109.385 108.800 -0.142 0.000 2.537 51 G HA2 0.575 4.537 3.960 0.004 0.000 0.297 51 G HA3 0.575 4.537 3.960 0.004 0.000 0.297 51 G C -1.981 172.839 174.900 -0.133 0.000 1.310 51 G CA -1.165 43.856 45.100 -0.131 0.000 1.027 51 G HN 0.635 nan 8.290 nan 0.000 0.505 52 P HA 0.069 nan 4.420 nan 0.000 0.255 52 P C 0.851 178.079 177.300 -0.120 0.000 1.248 52 P CA 0.410 63.439 63.100 -0.118 0.000 0.807 52 P CB 0.548 32.187 31.700 -0.102 0.000 1.150 53 E N -0.479 119.651 120.200 -0.117 0.000 2.481 53 E HA -0.037 4.316 4.350 0.004 0.000 0.195 53 E C 0.243 176.746 176.600 -0.162 0.000 1.047 53 E CA 0.110 56.439 56.400 -0.119 0.000 0.867 53 E CB -0.602 29.043 29.700 -0.093 0.000 0.858 53 E HN 0.068 nan 8.360 nan 0.000 0.513 54 N N 2.792 121.388 118.700 -0.174 0.000 2.437 54 N HA 0.085 4.828 4.740 0.004 0.000 0.243 54 N C -1.624 173.705 175.510 -0.301 0.000 1.041 54 N CA -1.864 51.049 53.050 -0.229 0.000 0.940 54 N CB 1.463 39.861 38.487 -0.148 0.000 1.133 54 N HN -0.071 nan 8.380 nan 0.000 0.506 55 P HA 0.026 nan 4.420 nan 0.000 0.240 55 P C -0.308 176.748 177.300 -0.406 0.000 1.190 55 P CA 0.371 63.190 63.100 -0.468 0.000 0.781 55 P CB 0.202 31.596 31.700 -0.511 0.000 0.931 56 Y N 0.885 121.185 120.300 0.001 0.000 2.299 56 Y HA 0.441 4.993 4.550 0.004 0.000 0.335 56 Y C 1.209 177.125 175.900 0.025 0.000 1.287 56 Y CA -0.619 57.502 58.100 0.034 0.000 1.424 56 Y CB 0.217 38.722 38.460 0.076 0.000 1.326 56 Y HN -0.073 nan 8.280 nan 0.000 0.567 57 N N -0.768 118.070 118.700 0.230 0.000 2.647 57 N HA 0.198 4.940 4.740 0.004 0.000 0.259 57 N C -2.048 173.540 175.510 0.131 0.000 1.098 57 N CA -0.291 52.847 53.050 0.146 0.000 0.984 57 N CB 1.670 40.205 38.487 0.080 0.000 1.683 57 N HN 0.655 nan 8.380 nan 0.000 0.501 58 T N 3.009 117.631 114.554 0.113 0.000 2.824 58 T HA 0.486 4.838 4.350 0.004 0.000 0.282 58 T C -2.714 171.962 174.700 -0.041 0.000 0.993 58 T CA -0.960 61.150 62.100 0.018 0.000 0.967 58 T CB 1.996 70.808 68.868 -0.094 0.000 0.960 58 T HN 0.325 nan 8.240 nan 0.000 0.441 59 P HA 0.256 nan 4.420 nan 0.000 0.267 59 P C -1.007 176.098 177.300 -0.325 0.000 1.200 59 P CA -0.336 62.655 63.100 -0.182 0.000 0.772 59 P CB 0.590 32.243 31.700 -0.079 0.000 0.855 60 V N 4.071 123.687 119.914 -0.497 0.000 2.841 60 V HA 0.687 4.810 4.120 0.004 0.000 0.310 60 V C -1.544 174.174 176.094 -0.627 0.000 1.090 60 V CA -0.593 61.455 62.300 -0.420 0.000 0.930 60 V CB 1.119 32.779 31.823 -0.272 0.000 1.014 60 V HN 0.311 nan 8.190 nan 0.000 0.425 61 F N 3.467 123.400 119.950 -0.028 0.000 2.640 61 F HA 0.900 5.429 4.527 0.004 0.000 0.324 61 F C 0.298 176.068 175.800 -0.051 0.000 1.077 61 F CA -0.433 57.534 58.000 -0.055 0.000 0.965 61 F CB 2.229 41.152 39.000 -0.127 0.000 1.351 61 F HN 0.683 nan 8.300 nan 0.000 0.487 62 A N 2.365 125.277 122.820 0.153 0.000 2.310 62 A HA 0.800 5.123 4.320 0.004 0.000 0.304 62 A C -0.851 176.921 177.584 0.314 0.000 1.231 62 A CA -0.537 51.583 52.037 0.138 0.000 0.799 62 A CB 0.162 19.080 19.000 -0.137 0.000 1.162 62 A HN 0.691 nan 8.150 nan 0.000 0.486 63 I N 0.006 120.776 120.570 0.335 0.000 2.603 63 I HA 0.697 4.869 4.170 0.004 0.000 0.300 63 I C -0.356 175.875 176.117 0.190 0.000 1.017 63 I CA -1.089 60.350 61.300 0.231 0.000 1.098 63 I CB 2.355 40.412 38.000 0.096 0.000 1.279 63 I HN 0.621 nan 8.210 nan 0.000 0.437 64 K N 3.346 123.647 120.400 -0.165 0.000 2.464 64 K HA 0.502 4.824 4.320 0.004 0.000 0.252 64 K C -0.967 175.468 176.600 -0.276 0.000 1.000 64 K CA -0.896 55.111 56.287 -0.466 0.000 0.951 64 K CB 1.444 33.245 32.500 -1.164 0.000 1.183 64 K HN 0.346 nan 8.250 nan 0.000 0.445 65 K N 3.000 123.301 120.400 -0.166 0.000 2.416 65 K HA 0.064 4.386 4.320 0.004 0.000 0.283 65 K C -0.161 176.350 176.600 -0.149 0.000 1.037 65 K CA 0.142 56.351 56.287 -0.131 0.000 0.995 65 K CB 0.496 32.938 32.500 -0.096 0.000 0.938 65 K HN 0.415 nan 8.250 nan 0.000 0.475 66 K N 2.475 122.797 120.400 -0.131 0.000 2.402 66 K HA -0.094 4.229 4.320 0.004 0.000 0.265 66 K C -0.473 176.072 176.600 -0.092 0.000 0.978 66 K CA 0.655 56.872 56.287 -0.116 0.000 0.913 66 K CB 0.100 32.549 32.500 -0.085 0.000 0.954 66 K HN 0.690 nan 8.250 nan 0.000 0.511 67 D N -0.096 120.256 120.400 -0.080 0.000 2.737 67 D HA -0.143 4.499 4.640 0.004 0.000 0.243 67 D C -0.987 175.274 176.300 -0.064 0.000 1.109 67 D CA 1.311 55.276 54.000 -0.059 0.000 0.702 67 D CB -0.634 40.142 40.800 -0.040 0.000 1.068 67 D HN 0.439 nan 8.370 nan 0.000 0.432 68 S N -1.767 113.883 115.700 -0.084 0.000 2.735 68 S HA 0.396 4.868 4.470 0.004 0.000 0.279 68 S C -0.682 173.842 174.600 -0.126 0.000 0.989 68 S CA -0.431 57.718 58.200 -0.085 0.000 0.883 68 S CB 1.227 64.379 63.200 -0.080 0.000 1.117 68 S HN -0.007 nan 8.310 nan 0.000 0.458 69 T N 2.493 116.979 114.554 -0.113 0.000 3.316 69 T HA 0.353 4.705 4.350 0.004 0.000 0.253 69 T C -0.489 174.118 174.700 -0.156 0.000 0.995 69 T CA -0.090 61.918 62.100 -0.153 0.000 1.031 69 T CB -0.304 68.513 68.868 -0.084 0.000 1.125 69 T HN 0.418 nan 8.240 nan 0.000 0.539 70 K N 0.912 121.205 120.400 -0.178 0.000 2.376 70 K HA 0.395 4.717 4.320 0.004 0.000 0.257 70 K C -1.148 175.373 176.600 -0.133 0.000 0.939 70 K CA -0.768 55.463 56.287 -0.094 0.000 0.809 70 K CB 1.301 33.788 32.500 -0.021 0.000 1.121 70 K HN 0.202 nan 8.250 nan 0.000 0.425 71 W N 3.019 124.317 121.300 -0.004 0.000 2.202 71 W HA 0.300 4.961 4.660 0.003 0.000 0.332 71 W C 0.576 177.098 176.519 0.005 0.000 1.263 71 W CA -0.275 57.068 57.345 -0.004 0.000 1.223 71 W CB 0.693 30.152 29.460 -0.001 0.000 1.128 71 W HN 0.354 nan 8.180 nan 0.000 0.573 72 R N 2.663 123.326 120.500 0.272 0.000 2.686 72 R HA 0.327 4.669 4.340 0.004 0.000 0.286 72 R C -0.911 175.501 176.300 0.186 0.000 0.969 72 R CA -0.999 55.206 56.100 0.174 0.000 0.898 72 R CB 1.276 31.635 30.300 0.097 0.000 1.183 72 R HN 0.503 nan 8.270 nan 0.000 0.456 73 K N 5.011 125.500 120.400 0.148 0.000 2.262 73 K HA 0.209 4.531 4.320 0.004 0.000 0.282 73 K C -1.270 175.405 176.600 0.124 0.000 1.066 73 K CA -0.595 55.762 56.287 0.116 0.000 0.901 73 K CB 0.849 33.392 32.500 0.072 0.000 1.089 73 K HN 0.380 nan 8.250 nan 0.000 0.476 74 L N 5.431 126.739 121.223 0.142 0.000 2.295 74 L HA 0.418 4.760 4.340 0.004 0.000 0.285 74 L C -1.400 175.559 176.870 0.150 0.000 1.035 74 L CA -0.451 54.499 54.840 0.184 0.000 0.806 74 L CB 1.743 43.945 42.059 0.238 0.000 1.214 74 L HN 0.434 nan 8.230 nan 0.000 0.426 75 V N 3.892 123.865 119.914 0.099 0.000 2.513 75 V HA 0.326 4.448 4.120 0.004 0.000 0.299 75 V C -0.642 175.421 176.094 -0.052 0.000 1.035 75 V CA -0.624 61.597 62.300 -0.132 0.000 0.889 75 V CB 1.663 33.225 31.823 -0.435 0.000 0.988 75 V HN 0.749 nan 8.190 nan 0.000 0.440 76 D N 3.243 123.608 120.400 -0.058 0.000 2.563 76 D HA 0.247 4.889 4.640 0.004 0.000 0.222 76 D C 0.404 176.695 176.300 -0.014 0.000 1.145 76 D CA -0.184 53.872 54.000 0.093 0.000 1.001 76 D CB -0.073 40.900 40.800 0.288 0.000 1.049 76 D HN 0.425 nan 8.370 nan 0.000 0.515 77 F N 1.205 121.255 119.950 0.166 0.000 2.769 77 F HA 0.189 4.718 4.527 0.004 0.000 0.304 77 F C 2.201 178.093 175.800 0.153 0.000 1.158 77 F CA -0.307 57.788 58.000 0.157 0.000 1.398 77 F CB 0.124 39.245 39.000 0.202 0.000 1.094 77 F HN 0.157 nan 8.300 nan 0.000 0.553 78 R N 0.393 121.043 120.500 0.251 0.000 2.134 78 R HA -0.272 4.070 4.340 0.004 0.000 0.248 78 R C 2.050 178.437 176.300 0.145 0.000 1.143 78 R CA 2.051 58.243 56.100 0.155 0.000 0.957 78 R CB -0.330 29.988 30.300 0.030 0.000 0.867 78 R HN 0.205 nan 8.270 nan 0.000 0.441 79 E N 0.551 120.833 120.200 0.137 0.000 2.072 79 E HA -0.129 4.223 4.350 0.004 0.000 0.190 79 E C 1.718 178.404 176.600 0.143 0.000 0.982 79 E CA 0.659 57.127 56.400 0.114 0.000 0.803 79 E CB -0.186 29.572 29.700 0.097 0.000 0.755 79 E HN 0.106 nan 8.360 nan 0.000 0.453 80 L N 1.125 122.479 121.223 0.218 0.000 1.994 80 L HA -0.173 4.169 4.340 0.004 0.000 0.208 80 L C 1.540 178.575 176.870 0.275 0.000 1.071 80 L CA 1.909 56.884 54.840 0.226 0.000 0.745 80 L CB -1.028 41.221 42.059 0.317 0.000 0.892 80 L HN 0.128 nan 8.230 nan 0.000 0.431 81 N N 0.268 119.172 118.700 0.340 0.000 2.094 81 N HA -0.233 4.509 4.740 0.004 0.000 0.191 81 N C 1.732 177.351 175.510 0.182 0.000 1.023 81 N CA 1.598 54.826 53.050 0.297 0.000 0.857 81 N CB -0.341 38.290 38.487 0.240 0.000 1.013 81 N HN 0.473 nan 8.380 nan 0.000 0.426 82 K N 0.512 120.993 120.400 0.135 0.000 2.280 82 K HA -0.073 4.249 4.320 0.004 0.000 0.202 82 K C 1.505 178.141 176.600 0.060 0.000 1.047 82 K CA 0.855 57.191 56.287 0.081 0.000 0.942 82 K CB 0.067 32.602 32.500 0.058 0.000 0.739 82 K HN 0.411 nan 8.250 nan 0.000 0.457 83 R N 0.053 120.596 120.500 0.072 0.000 2.535 83 R HA 0.068 4.410 4.340 0.004 0.000 0.323 83 R C -0.216 176.099 176.300 0.025 0.000 0.979 83 R CA -0.161 55.952 56.100 0.022 0.000 1.120 83 R CB 0.075 30.364 30.300 -0.018 0.000 1.306 83 R HN -0.105 nan 8.270 nan 0.000 0.540 84 T N 0.408 115.035 114.554 0.122 0.000 2.851 84 T HA 0.069 4.421 4.350 0.004 0.000 0.298 84 T C 0.274 174.903 174.700 -0.118 0.000 0.977 84 T CA -0.782 61.406 62.100 0.147 0.000 1.126 84 T CB 1.298 70.464 68.868 0.496 0.000 0.916 84 T HN 0.402 nan 8.240 nan 0.000 0.529 85 Q N 1.863 121.480 119.800 -0.306 0.000 2.485 85 Q HA -0.112 4.230 4.340 0.004 0.000 0.348 85 Q C -0.702 174.914 176.000 -0.640 0.000 1.097 85 Q CA -0.112 55.404 55.803 -0.478 0.000 1.079 85 Q CB 0.001 28.390 28.738 -0.582 0.000 1.108 85 Q HN 0.533 nan 8.270 nan 0.000 0.400 86 D N 2.868 123.029 120.400 -0.398 0.000 2.479 86 D HA 0.005 4.647 4.640 0.004 0.000 0.257 86 D C -0.910 175.146 176.300 -0.406 0.000 1.230 86 D CA 0.593 54.414 54.000 -0.297 0.000 0.912 86 D CB 0.004 40.666 40.800 -0.229 0.000 1.130 86 D HN 0.329 nan 8.370 nan 0.000 0.515 87 F N 2.281 122.189 119.950 -0.069 0.000 2.397 87 F HA 0.380 4.909 4.527 0.004 0.000 0.331 87 F C 0.575 176.491 175.800 0.193 0.000 1.090 87 F CA -0.572 57.407 58.000 -0.034 0.000 1.065 87 F CB 0.838 39.797 39.000 -0.069 0.000 1.184 87 F HN 0.260 nan 8.300 nan 0.000 0.499 97 P HA 0.280 nan 4.420 nan 0.000 0.252 97 P C -0.389 176.606 177.300 -0.508 0.000 1.183 97 P CA 0.312 63.195 63.100 -0.362 0.000 0.973 97 P CB 0.100 31.709 31.700 -0.151 0.000 0.990 98 A N 2.692 125.284 122.820 -0.381 0.000 2.462 98 A HA 0.501 4.824 4.320 0.004 0.000 0.243 98 A C 1.473 178.942 177.584 -0.192 0.000 1.076 98 A CA 0.678 52.534 52.037 -0.301 0.000 0.773 98 A CB -0.050 18.849 19.000 -0.169 0.000 1.010 98 A HN 0.759 nan 8.150 nan 0.000 0.493 99 G N 0.200 108.907 108.800 -0.155 0.000 2.901 99 G HA2 -0.171 3.791 3.960 0.004 0.000 0.194 99 G HA3 -0.171 3.791 3.960 0.004 0.000 0.194 99 G C 0.837 175.695 174.900 -0.070 0.000 1.020 99 G CA 0.267 45.311 45.100 -0.093 0.000 0.787 99 G HN 1.280 nan 8.290 nan 0.000 0.477 100 L N 0.372 121.548 121.223 -0.079 0.000 2.209 100 L HA 0.349 4.691 4.340 0.004 0.000 0.207 100 L C 2.495 179.343 176.870 -0.036 0.000 1.094 100 L CA 1.631 56.456 54.840 -0.024 0.000 0.790 100 L CB -0.683 41.396 42.059 0.032 0.000 0.932 100 L HN 0.299 nan 8.230 nan 0.000 0.447 101 K N 1.236 121.603 120.400 -0.055 0.000 2.515 101 K HA -0.050 4.272 4.320 0.004 0.000 0.196 101 K C 1.351 177.920 176.600 -0.052 0.000 1.038 101 K CA 0.925 57.199 56.287 -0.021 0.000 0.967 101 K CB -0.055 32.413 32.500 -0.053 0.000 0.780 101 K HN 0.463 nan 8.250 nan 0.000 0.483 102 K N 0.552 120.913 120.400 -0.065 0.000 2.262 102 K HA 0.114 4.436 4.320 0.004 0.000 0.200 102 K C 0.304 176.860 176.600 -0.074 0.000 1.058 102 K CA -0.285 55.965 56.287 -0.062 0.000 0.974 102 K CB 0.178 32.648 32.500 -0.051 0.000 0.910 102 K HN -0.090 nan 8.250 nan 0.000 0.484 103 K N 1.930 122.289 120.400 -0.068 0.000 2.393 103 K HA -0.082 4.240 4.320 0.004 0.000 0.264 103 K C 0.968 177.509 176.600 -0.098 0.000 0.979 103 K CA 0.715 56.960 56.287 -0.071 0.000 0.893 103 K CB 0.237 32.706 32.500 -0.052 0.000 0.967 103 K HN 0.097 nan 8.250 nan 0.000 0.521 104 K N 0.198 120.539 120.400 -0.099 0.000 2.276 104 K HA 0.082 4.405 4.320 0.004 0.000 0.198 104 K C 0.124 176.707 176.600 -0.027 0.000 1.052 104 K CA 0.446 56.681 56.287 -0.086 0.000 0.984 104 K CB 0.463 32.912 32.500 -0.086 0.000 0.836 104 K HN 0.278 nan 8.250 nan 0.000 0.490 105 S N 0.945 116.569 115.700 -0.126 0.000 2.614 105 S HA 0.400 4.873 4.470 0.004 0.000 0.288 105 S C -0.819 173.654 174.600 -0.211 0.000 1.137 105 S CA -0.752 57.353 58.200 -0.159 0.000 0.992 105 S CB 2.381 65.433 63.200 -0.246 0.000 1.026 105 S HN -0.130 nan 8.310 nan 0.000 0.486 106 V N 1.987 121.878 119.914 -0.038 0.000 2.864 106 V HA 0.805 4.927 4.120 0.004 0.000 0.314 106 V C 0.182 176.404 176.094 0.213 0.000 1.073 106 V CA -0.604 61.771 62.300 0.124 0.000 0.956 106 V CB 2.186 34.085 31.823 0.126 0.000 1.023 106 V HN 0.807 nan 8.190 nan 0.000 0.435 107 T N 1.964 116.644 114.554 0.209 0.000 2.906 107 T HA 0.767 5.119 4.350 0.004 0.000 0.295 107 T C -1.446 173.238 174.700 -0.027 0.000 1.061 107 T CA -0.326 61.820 62.100 0.077 0.000 1.000 107 T CB 1.692 70.545 68.868 -0.025 0.000 1.103 107 T HN 0.468 nan 8.240 nan 0.000 0.486 108 V N 4.717 124.554 119.914 -0.128 0.000 2.735 108 V HA 0.701 4.823 4.120 0.004 0.000 0.310 108 V C -1.140 174.822 176.094 -0.220 0.000 1.061 108 V CA -0.936 61.175 62.300 -0.316 0.000 0.913 108 V CB 1.817 33.330 31.823 -0.516 0.000 1.005 108 V HN 0.691 nan 8.190 nan 0.000 0.428 109 L N 2.332 123.421 121.223 -0.223 0.000 2.371 109 L HA 0.612 4.954 4.340 0.004 0.000 0.262 109 L C -0.616 176.158 176.870 -0.159 0.000 1.006 109 L CA -0.376 54.367 54.840 -0.163 0.000 0.818 109 L CB 1.933 43.911 42.059 -0.136 0.000 1.354 109 L HN 0.729 nan 8.230 nan 0.000 0.415 110 D N 1.264 121.578 120.400 -0.144 0.000 2.396 110 D HA 0.296 4.938 4.640 0.004 0.000 0.225 110 D C 0.398 176.591 176.300 -0.178 0.000 1.121 110 D CA -0.191 53.721 54.000 -0.146 0.000 0.853 110 D CB 1.133 41.853 40.800 -0.134 0.000 1.043 110 D HN 0.293 nan 8.370 nan 0.000 0.500 111 V N 2.262 122.045 119.914 -0.218 0.000 3.099 111 V HA 0.444 4.566 4.120 0.004 0.000 0.356 111 V C 1.626 177.410 176.094 -0.516 0.000 1.364 111 V CA 0.111 62.215 62.300 -0.327 0.000 1.229 111 V CB 0.307 31.932 31.823 -0.331 0.000 1.227 111 V HN 0.442 nan 8.190 nan 0.000 0.493 112 G N 1.382 109.953 108.800 -0.381 0.000 2.422 112 G HA2 -0.206 3.757 3.960 0.004 0.000 0.218 112 G HA3 -0.206 3.757 3.960 0.004 0.000 0.218 112 G C 0.858 175.427 174.900 -0.553 0.000 1.146 112 G CA 1.262 46.132 45.100 -0.383 0.000 0.769 112 G HN 0.583 nan 8.290 nan 0.000 0.547 113 D N 1.419 121.509 120.400 -0.517 0.000 2.133 113 D HA -0.137 4.505 4.640 0.004 0.000 0.192 113 D C 2.733 178.827 176.300 -0.343 0.000 1.001 113 D CA 1.587 55.293 54.000 -0.491 0.000 0.844 113 D CB -0.508 40.122 40.800 -0.283 0.000 0.944 113 D HN 0.335 nan 8.370 nan 0.000 0.447 114 A N 0.481 123.048 122.820 -0.421 0.000 1.909 114 A HA -0.326 3.997 4.320 0.004 0.000 0.221 114 A C 2.025 179.497 177.584 -0.187 0.000 1.223 114 A CA 2.038 53.855 52.037 -0.367 0.000 0.658 114 A CB -1.507 16.965 19.000 -0.879 0.000 0.831 114 A HN 0.333 nan 8.150 nan 0.000 0.462 115 Y N -1.306 118.853 120.300 -0.235 0.000 2.193 115 Y HA -0.211 4.341 4.550 0.004 0.000 0.285 115 Y C 2.060 178.153 175.900 0.322 0.000 1.166 115 Y CA 0.832 58.955 58.100 0.038 0.000 1.181 115 Y CB -1.111 37.365 38.460 0.027 0.000 0.976 115 Y HN 0.332 nan 8.280 nan 0.000 0.520 116 F N -0.318 119.751 119.950 0.198 0.000 2.529 116 F HA -0.126 4.403 4.527 0.004 0.000 0.297 116 F C 1.484 177.372 175.800 0.147 0.000 1.114 116 F CA 0.586 58.691 58.000 0.174 0.000 1.467 116 F CB -0.912 38.167 39.000 0.131 0.000 1.096 116 F HN -0.110 nan 8.300 nan 0.000 0.586 117 S N -0.586 115.317 115.700 0.337 0.000 2.562 117 S HA 0.352 4.824 4.470 0.004 0.000 0.246 117 S C -0.076 174.661 174.600 0.228 0.000 1.056 117 S CA -0.145 58.184 58.200 0.215 0.000 1.042 117 S CB 0.420 63.705 63.200 0.141 0.000 0.822 117 S HN -0.134 nan 8.310 nan 0.000 0.465 118 V N 4.040 124.116 119.914 0.271 0.000 2.488 118 V HA 0.371 4.494 4.120 0.004 0.000 0.293 118 V C -2.515 173.702 176.094 0.205 0.000 1.027 118 V CA -2.221 60.231 62.300 0.253 0.000 0.862 118 V CB 1.960 33.989 31.823 0.343 0.000 1.008 118 V HN 0.138 nan 8.190 nan 0.000 0.428 119 P HA 0.054 nan 4.420 nan 0.000 0.264 119 P C -0.640 176.754 177.300 0.156 0.000 1.183 119 P CA -0.060 63.120 63.100 0.133 0.000 0.763 119 P CB 1.380 33.141 31.700 0.101 0.000 0.807 120 L N 3.195 124.516 121.223 0.163 0.000 2.325 120 L HA 0.346 4.688 4.340 0.004 0.000 0.279 120 L C 0.183 177.159 176.870 0.176 0.000 1.054 120 L CA -0.512 54.444 54.840 0.193 0.000 0.804 120 L CB 0.481 42.662 42.059 0.204 0.000 1.200 120 L HN 0.252 nan 8.230 nan 0.000 0.436 121 D N 3.178 123.693 120.400 0.191 0.000 2.570 121 D HA -0.093 4.549 4.640 0.004 0.000 0.243 121 D C 1.112 177.525 176.300 0.189 0.000 1.171 121 D CA 0.509 54.614 54.000 0.174 0.000 0.879 121 D CB 0.694 41.593 40.800 0.166 0.000 1.143 121 D HN 0.589 nan 8.370 nan 0.000 0.511 122 E N 3.154 123.431 120.200 0.130 0.000 2.103 122 E HA -0.305 4.047 4.350 0.004 0.000 0.229 122 E C 1.048 177.709 176.600 0.101 0.000 1.061 122 E CA 1.926 58.384 56.400 0.097 0.000 0.916 122 E CB -0.340 29.403 29.700 0.071 0.000 0.806 122 E HN 0.689 nan 8.360 nan 0.000 0.489 123 D N -1.314 119.157 120.400 0.117 0.000 2.393 123 D HA -0.157 4.485 4.640 0.004 0.000 0.220 123 D C 1.319 177.720 176.300 0.168 0.000 0.974 123 D CA 0.537 54.607 54.000 0.117 0.000 0.931 123 D CB -0.171 40.715 40.800 0.144 0.000 0.889 123 D HN 0.137 nan 8.370 nan 0.000 0.512 124 F N 0.109 120.082 119.950 0.038 0.000 2.653 124 F HA 0.236 4.765 4.527 0.004 0.000 0.288 124 F C 1.711 177.491 175.800 -0.033 0.000 1.121 124 F CA -0.048 58.006 58.000 0.090 0.000 1.384 124 F CB 0.253 39.336 39.000 0.138 0.000 1.115 124 F HN -0.263 nan 8.300 nan 0.000 0.599 125 R N 1.121 121.605 120.500 -0.026 0.000 2.154 125 R HA -0.249 4.093 4.340 0.004 0.000 0.248 125 R C 2.131 178.311 176.300 -0.200 0.000 1.155 125 R CA 1.954 58.005 56.100 -0.081 0.000 0.979 125 R CB -0.766 29.544 30.300 0.016 0.000 0.869 125 R HN 0.388 nan 8.270 nan 0.000 0.452 126 K N 0.224 120.428 120.400 -0.327 0.000 2.218 126 K HA -0.198 4.124 4.320 0.004 0.000 0.205 126 K C 1.048 177.457 176.600 -0.319 0.000 1.046 126 K CA 1.693 57.775 56.287 -0.343 0.000 0.933 126 K CB -0.291 31.934 32.500 -0.458 0.000 0.728 126 K HN 0.224 nan 8.250 nan 0.000 0.454 127 Y N 1.914 122.002 120.300 -0.353 0.000 2.544 127 Y HA 0.008 4.561 4.550 0.004 0.000 0.286 127 Y C 2.059 177.810 175.900 -0.247 0.000 1.141 127 Y CA 1.019 58.830 58.100 -0.482 0.000 1.299 127 Y CB -0.152 37.746 38.460 -0.938 0.000 1.030 127 Y HN 0.329 nan 8.280 nan 0.000 0.543 128 T N -2.531 112.007 114.554 -0.027 0.000 3.122 128 T HA 0.479 4.831 4.350 0.004 0.000 0.250 128 T C 0.897 175.868 174.700 0.452 0.000 1.067 128 T CA -0.003 62.272 62.100 0.292 0.000 0.966 128 T CB -0.543 68.498 68.868 0.288 0.000 1.002 128 T HN 0.185 nan 8.240 nan 0.000 0.542 129 A N 1.857 124.828 122.820 0.253 0.000 2.540 129 A HA 0.518 4.840 4.320 0.004 0.000 0.239 129 A C -0.021 177.723 177.584 0.268 0.000 1.061 129 A CA -0.326 51.818 52.037 0.177 0.000 0.758 129 A CB -0.572 18.477 19.000 0.082 0.000 0.991 129 A HN 0.804 nan 8.150 nan 0.000 0.502 130 F N -0.656 119.339 119.950 0.076 0.000 2.664 130 F HA 0.826 5.355 4.527 0.004 0.000 0.317 130 F C -0.405 175.406 175.800 0.019 0.000 1.108 130 F CA -0.821 57.197 58.000 0.029 0.000 0.957 130 F CB 1.401 40.408 39.000 0.013 0.000 1.365 130 F HN 0.337 nan 8.300 nan 0.000 0.475 131 T N 2.547 117.196 114.554 0.158 0.000 2.848 131 T HA 0.529 4.881 4.350 0.004 0.000 0.285 131 T C -0.580 174.174 174.700 0.089 0.000 0.995 131 T CA -0.391 61.718 62.100 0.014 0.000 0.970 131 T CB 1.424 70.274 68.868 -0.029 0.000 0.976 131 T HN 0.575 nan 8.240 nan 0.000 0.441 132 I N 6.218 126.818 120.570 0.050 0.000 2.312 132 I HA 0.258 4.431 4.170 0.004 0.000 0.291 132 I C -1.738 174.365 176.117 -0.022 0.000 1.031 132 I CA -2.249 59.083 61.300 0.053 0.000 1.293 132 I CB 1.363 39.410 38.000 0.079 0.000 1.403 132 I HN 0.322 nan 8.210 nan 0.000 0.484 133 P HA 0.106 nan 4.420 nan 0.000 0.274 133 P C -0.823 176.438 177.300 -0.066 0.000 1.246 133 P CA -0.340 62.723 63.100 -0.062 0.000 0.795 133 P CB 1.042 32.699 31.700 -0.072 0.000 1.006 134 S N 0.154 115.811 115.700 -0.072 0.000 2.503 134 S HA 0.506 4.979 4.470 0.004 0.000 0.301 134 S C 0.224 174.781 174.600 -0.072 0.000 1.087 134 S CA -1.016 57.142 58.200 -0.069 0.000 1.042 134 S CB 0.555 63.715 63.200 -0.067 0.000 1.043 134 S HN 0.296 nan 8.310 nan 0.000 0.489 135 I N 2.875 123.405 120.570 -0.067 0.000 2.683 135 I HA 0.044 4.216 4.170 0.004 0.000 0.286 135 I C 1.133 177.212 176.117 -0.064 0.000 1.175 135 I CA 0.377 61.637 61.300 -0.067 0.000 1.429 135 I CB -0.253 37.713 38.000 -0.057 0.000 1.371 135 I HN 1.003 nan 8.210 nan 0.000 0.569 136 N N 5.329 123.987 118.700 -0.070 0.000 2.713 136 N HA -0.281 4.462 4.740 0.004 0.000 0.251 136 N C 0.015 175.486 175.510 -0.064 0.000 1.117 136 N CA 1.169 54.180 53.050 -0.065 0.000 0.770 136 N CB -1.001 37.454 38.487 -0.053 0.000 1.137 136 N HN 0.825 nan 8.380 nan 0.000 0.566 137 N N -0.930 117.728 118.700 -0.069 0.000 2.716 137 N HA -0.229 4.513 4.740 0.004 0.000 0.250 137 N C -0.257 175.218 175.510 -0.058 0.000 1.033 137 N CA 1.306 54.316 53.050 -0.066 0.000 0.727 137 N CB -1.054 37.393 38.487 -0.067 0.000 0.950 137 N HN 0.726 nan 8.380 nan 0.000 0.541 138 E N -0.635 119.532 120.200 -0.054 0.000 2.479 138 E HA 0.047 4.400 4.350 0.004 0.000 0.193 138 E C -0.028 176.541 176.600 -0.051 0.000 1.049 138 E CA 0.559 56.930 56.400 -0.049 0.000 0.870 138 E CB 0.429 30.102 29.700 -0.044 0.000 0.944 138 E HN 0.252 nan 8.360 nan 0.000 0.492 139 T N 0.514 115.033 114.554 -0.057 0.000 2.893 139 T HA 0.179 4.531 4.350 0.004 0.000 0.293 139 T C -2.132 172.526 174.700 -0.070 0.000 1.027 139 T CA -1.510 60.553 62.100 -0.062 0.000 0.988 139 T CB 2.006 70.837 68.868 -0.062 0.000 1.043 139 T HN -0.249 nan 8.240 nan 0.000 0.461 140 P HA 0.018 nan 4.420 nan 0.000 0.217 140 P C 0.504 177.749 177.300 -0.092 0.000 1.162 140 P CA 1.648 64.698 63.100 -0.084 0.000 0.901 140 P CB -0.059 31.586 31.700 -0.092 0.000 0.793 141 G N -1.347 107.392 108.800 -0.102 0.000 3.101 141 G HA2 -0.042 3.921 3.960 0.004 0.000 0.672 141 G HA3 -0.042 3.921 3.960 0.004 0.000 0.672 141 G C -0.804 174.007 174.900 -0.149 0.000 1.331 141 G CA -0.954 44.082 45.100 -0.107 0.000 0.925 141 G HN 0.103 nan 8.290 nan 0.000 0.596 142 I N 3.411 123.889 120.570 -0.153 0.000 2.421 142 I HA 0.218 4.390 4.170 0.004 0.000 0.291 142 I C 0.905 176.791 176.117 -0.386 0.000 1.089 142 I CA -0.314 60.832 61.300 -0.257 0.000 1.354 142 I CB 0.330 38.236 38.000 -0.157 0.000 1.413 142 I HN 0.210 nan 8.210 nan 0.000 0.513 143 R N 6.048 126.233 120.500 -0.526 0.000 2.428 143 R HA 0.610 4.952 4.340 0.004 0.000 0.294 143 R C -1.122 174.652 176.300 -0.876 0.000 1.000 143 R CA -0.654 55.115 56.100 -0.551 0.000 0.960 143 R CB 1.694 31.778 30.300 -0.359 0.000 1.076 143 R HN 0.422 nan 8.270 nan 0.000 0.475 144 Y N -0.436 119.490 120.300 -0.623 0.000 2.689 144 Y HA 0.311 4.864 4.550 0.004 0.000 0.333 144 Y C -0.086 175.525 175.900 -0.481 0.000 1.190 144 Y CA -0.836 56.880 58.100 -0.639 0.000 1.063 144 Y CB 1.864 39.743 38.460 -0.968 0.000 1.294 144 Y HN 0.473 nan 8.280 nan 0.000 0.466 145 Q N 0.102 119.860 119.800 -0.071 0.000 2.435 145 Q HA 0.452 4.794 4.340 0.004 0.000 0.282 145 Q C -2.324 173.694 176.000 0.031 0.000 1.020 145 Q CA -0.861 54.962 55.803 0.033 0.000 0.820 145 Q CB 2.019 30.757 28.738 -0.000 0.000 1.436 145 Q HN 0.697 nan 8.270 nan 0.000 0.395 146 Y N 1.689 122.061 120.300 0.119 0.000 2.310 146 Y HA 0.280 4.832 4.550 0.004 0.000 0.326 146 Y C 0.535 176.453 175.900 0.030 0.000 1.151 146 Y CA 0.264 58.412 58.100 0.080 0.000 1.195 146 Y CB 1.530 40.047 38.460 0.095 0.000 1.210 146 Y HN 0.777 nan 8.280 nan 0.000 0.483 147 N N 0.332 119.129 118.700 0.161 0.000 2.250 147 N HA 0.106 4.848 4.740 0.004 0.000 0.190 147 N C -0.408 175.183 175.510 0.135 0.000 1.116 147 N CA 0.075 53.190 53.050 0.108 0.000 0.881 147 N CB 0.798 39.314 38.487 0.048 0.000 1.006 147 N HN 0.370 nan 8.380 nan 0.000 0.491 148 V N -2.135 117.887 119.914 0.179 0.000 3.285 148 V HA 0.495 4.617 4.120 0.004 0.000 0.302 148 V C -0.186 176.044 176.094 0.226 0.000 1.247 148 V CA -1.191 61.222 62.300 0.189 0.000 1.035 148 V CB 0.796 32.709 31.823 0.149 0.000 1.223 148 V HN -0.128 nan 8.190 nan 0.000 0.475 149 L N 3.430 124.818 121.223 0.275 0.000 2.325 149 L HA 0.409 4.751 4.340 0.004 0.000 0.284 149 L C -2.191 174.820 176.870 0.234 0.000 1.089 149 L CA -1.373 53.621 54.840 0.257 0.000 0.836 149 L CB 1.061 43.277 42.059 0.261 0.000 1.184 149 L HN 0.550 nan 8.230 nan 0.000 0.444 150 P HA 0.108 nan 4.420 nan 0.000 0.278 150 P C -1.242 176.034 177.300 -0.041 0.000 1.238 150 P CA -0.598 62.273 63.100 -0.381 0.000 0.794 150 P CB 0.864 31.832 31.700 -1.220 0.000 0.955 151 Q N 0.770 120.695 119.800 0.208 0.000 2.352 151 Q HA 0.407 4.750 4.340 0.004 0.000 0.260 151 Q C 1.168 177.336 176.000 0.280 0.000 0.976 151 Q CA 0.130 56.076 55.803 0.238 0.000 0.881 151 Q CB 0.091 28.966 28.738 0.228 0.000 1.235 151 Q HN 0.853 nan 8.270 nan 0.000 0.419 152 G N 1.359 110.307 108.800 0.246 0.000 2.176 152 G HA2 -0.264 3.699 3.960 0.004 0.000 0.253 152 G HA3 -0.264 3.699 3.960 0.004 0.000 0.253 152 G C -0.761 174.329 174.900 0.315 0.000 0.979 152 G CA 0.009 45.322 45.100 0.355 0.000 0.641 152 G HN 0.695 nan 8.290 nan 0.000 0.530 153 W N 2.296 123.465 121.300 -0.218 0.000 2.349 153 W HA 0.658 5.320 4.660 0.003 0.000 0.309 153 W C 1.086 177.456 176.519 -0.247 0.000 1.083 153 W CA -1.175 55.947 57.345 -0.372 0.000 1.224 153 W CB 0.924 29.909 29.460 -0.792 0.000 1.256 153 W HN 0.053 nan 8.180 nan 0.000 0.461 154 K N 3.177 123.333 120.400 -0.407 0.000 2.189 154 K HA -0.201 4.121 4.320 0.004 0.000 0.207 154 K C 1.677 177.672 176.600 -1.008 0.000 1.046 154 K CA 2.032 58.008 56.287 -0.520 0.000 0.928 154 K CB -0.461 31.923 32.500 -0.195 0.000 0.720 154 K HN 0.788 nan 8.250 nan 0.000 0.458 155 G N -0.470 106.998 108.800 -2.220 0.000 2.484 155 G HA2 -0.130 3.832 3.960 0.004 0.000 0.218 155 G HA3 -0.130 3.832 3.960 0.004 0.000 0.218 155 G C 1.340 175.076 174.900 -1.939 0.000 1.130 155 G CA 0.535 44.138 45.100 -2.495 0.000 0.784 155 G HN 0.281 nan 8.290 nan 0.000 0.543 156 S N 1.431 116.186 115.700 -1.576 0.000 2.383 156 S HA -0.033 4.439 4.470 0.004 0.000 0.227 156 S C -0.143 173.915 174.600 -0.903 0.000 1.026 156 S CA 1.171 58.713 58.200 -1.098 0.000 0.981 156 S CB -0.534 61.840 63.200 -1.376 0.000 0.818 156 S HN 0.311 nan 8.310 nan 0.000 0.472 157 P HA 0.114 nan 4.420 nan 0.000 0.215 157 P C 1.497 178.712 177.300 -0.141 0.000 1.157 157 P CA 1.137 64.158 63.100 -0.132 0.000 0.856 157 P CB -0.108 31.508 31.700 -0.140 0.000 0.786 158 A N -0.650 121.951 122.820 -0.366 0.000 1.978 158 A HA -0.180 4.142 4.320 0.004 0.000 0.220 158 A C 2.140 179.520 177.584 -0.339 0.000 1.170 158 A CA 1.564 53.381 52.037 -0.366 0.000 0.636 158 A CB -1.634 17.008 19.000 -0.598 0.000 0.810 158 A HN 0.140 nan 8.150 nan 0.000 0.448 159 I N -2.823 117.517 120.570 -0.383 0.000 2.703 159 I HA -0.034 4.138 4.170 0.004 0.000 0.259 159 I C 2.043 178.155 176.117 -0.008 0.000 1.151 159 I CA 0.663 61.830 61.300 -0.223 0.000 1.470 159 I CB -0.055 37.801 38.000 -0.239 0.000 1.112 159 I HN 0.402 nan 8.210 nan 0.000 0.437 160 F N 1.219 121.140 119.950 -0.049 0.000 2.710 160 F HA -0.056 4.473 4.527 0.004 0.000 0.298 160 F C 2.447 178.257 175.800 0.017 0.000 1.137 160 F CA 0.664 58.712 58.000 0.080 0.000 1.444 160 F CB -0.091 39.084 39.000 0.292 0.000 1.111 160 F HN -0.021 nan 8.300 nan 0.000 0.580 161 Q N 0.318 120.170 119.800 0.086 0.000 2.082 161 Q HA -0.300 4.042 4.340 0.004 0.000 0.211 161 Q C 2.560 178.499 176.000 -0.101 0.000 1.002 161 Q CA 2.118 57.928 55.803 0.012 0.000 0.868 161 Q CB -1.103 27.627 28.738 -0.013 0.000 0.931 161 Q HN 0.458 nan 8.270 nan 0.000 0.414 162 S N -0.440 115.185 115.700 -0.125 0.000 2.389 162 S HA -0.167 4.305 4.470 0.004 0.000 0.231 162 S C 1.757 176.209 174.600 -0.246 0.000 1.052 162 S CA 1.951 60.065 58.200 -0.143 0.000 1.053 162 S CB -0.063 63.073 63.200 -0.106 0.000 0.886 162 S HN 0.431 nan 8.310 nan 0.000 0.456 163 S N -0.068 115.362 115.700 -0.449 0.000 2.524 163 S HA 0.247 4.719 4.470 0.004 0.000 0.215 163 S C 1.314 175.435 174.600 -0.799 0.000 0.986 163 S CA 0.289 58.084 58.200 -0.677 0.000 0.911 163 S CB 0.237 62.959 63.200 -0.797 0.000 0.805 163 S HN 0.525 nan 8.310 nan 0.000 0.501 164 M N 3.214 122.497 119.600 -0.528 0.000 2.191 164 M HA -0.027 4.456 4.480 0.004 0.000 0.262 164 M C 2.176 178.409 176.300 -0.110 0.000 1.083 164 M CA 1.983 57.213 55.300 -0.116 0.000 1.154 164 M CB -1.562 31.171 32.600 0.221 0.000 1.344 164 M HN 0.299 nan 8.290 nan 0.000 0.431 165 T N -1.825 112.672 114.554 -0.095 0.000 2.821 165 T HA -0.145 4.207 4.350 0.004 0.000 0.267 165 T C 1.862 176.499 174.700 -0.105 0.000 1.046 165 T CA 1.505 63.569 62.100 -0.060 0.000 1.139 165 T CB -0.713 68.137 68.868 -0.031 0.000 0.871 165 T HN 0.516 nan 8.240 nan 0.000 0.454 166 K N 1.413 121.706 120.400 -0.179 0.000 2.585 166 K HA -0.027 4.295 4.320 0.004 0.000 0.194 166 K C 1.249 177.679 176.600 -0.283 0.000 1.037 166 K CA 0.878 57.041 56.287 -0.207 0.000 0.964 166 K CB -0.349 32.005 32.500 -0.242 0.000 0.787 166 K HN 0.710 nan 8.250 nan 0.000 0.488 167 I N -4.176 116.223 120.570 -0.285 0.000 4.338 167 I HA 0.107 4.279 4.170 0.004 0.000 0.329 167 I C 0.719 176.787 176.117 -0.082 0.000 1.378 167 I CA -0.014 61.098 61.300 -0.314 0.000 1.170 167 I CB 0.425 38.099 38.000 -0.544 0.000 1.206 167 I HN -0.091 nan 8.210 nan 0.000 0.432 168 L N 0.419 121.634 121.223 -0.012 0.000 2.556 168 L HA 0.270 4.612 4.340 0.004 0.000 0.226 168 L C 2.299 179.251 176.870 0.137 0.000 1.089 168 L CA 0.419 55.312 54.840 0.088 0.000 0.864 168 L CB 0.046 42.134 42.059 0.048 0.000 1.067 168 L HN 0.372 nan 8.230 nan 0.000 0.477 169 E N 1.721 121.976 120.200 0.092 0.000 2.049 169 E HA -0.205 4.147 4.350 0.004 0.000 0.198 169 E C -1.105 175.571 176.600 0.127 0.000 1.007 169 E CA 1.041 57.492 56.400 0.085 0.000 0.809 169 E CB -0.554 29.172 29.700 0.042 0.000 0.749 169 E HN 0.234 nan 8.360 nan 0.000 0.450 170 P HA -0.033 nan 4.420 nan 0.000 0.271 170 P C -0.821 176.503 177.300 0.041 0.000 1.601 170 P CA 0.809 64.046 63.100 0.229 0.000 0.856 170 P CB -0.437 31.538 31.700 0.459 0.000 1.820 171 F N -0.635 119.219 119.950 -0.161 0.000 3.110 171 F HA 0.114 4.643 4.527 0.004 0.000 0.415 171 F C 1.190 176.929 175.800 -0.103 0.000 1.036 171 F CA -0.152 57.705 58.000 -0.239 0.000 0.860 171 F CB 0.653 39.425 39.000 -0.381 0.000 1.568 171 F HN -0.110 nan 8.300 nan 0.000 0.517 172 R N -0.218 120.340 120.500 0.096 0.000 2.526 172 R HA 0.270 4.612 4.340 0.004 0.000 0.346 172 R C 1.434 177.751 176.300 0.029 0.000 0.926 172 R CA 0.258 56.396 56.100 0.064 0.000 1.147 172 R CB -0.313 30.059 30.300 0.120 0.000 1.629 172 R HN 0.131 nan 8.270 nan 0.000 0.516 173 K N 2.284 122.697 120.400 0.023 0.000 2.009 173 K HA -0.215 4.107 4.320 0.004 0.000 0.210 173 K C 1.300 177.898 176.600 -0.003 0.000 1.049 173 K CA 2.380 58.675 56.287 0.013 0.000 0.929 173 K CB 0.110 32.617 32.500 0.012 0.000 0.714 173 K HN 0.515 nan 8.250 nan 0.000 0.440 174 Q N -0.917 118.871 119.800 -0.020 0.000 2.135 174 Q HA 0.172 4.514 4.340 0.004 0.000 0.222 174 Q C -0.693 175.277 176.000 -0.051 0.000 0.808 174 Q CA -0.222 55.563 55.803 -0.030 0.000 1.049 174 Q CB 0.483 29.203 28.738 -0.030 0.000 1.168 174 Q HN 0.138 nan 8.270 nan 0.000 0.483 175 N N 1.948 120.613 118.700 -0.059 0.000 2.535 175 N HA 0.159 4.901 4.740 0.004 0.000 0.294 175 N C -2.333 173.153 175.510 -0.041 0.000 1.408 175 N CA -1.185 51.810 53.050 -0.092 0.000 0.927 175 N CB 1.001 39.368 38.487 -0.201 0.000 1.276 175 N HN 0.272 nan 8.380 nan 0.000 0.505 176 P HA 0.007 nan 4.420 nan 0.000 0.269 176 P C -0.332 176.970 177.300 0.002 0.000 1.601 176 P CA 0.297 63.401 63.100 0.006 0.000 0.831 176 P CB 0.174 31.877 31.700 0.004 0.000 1.688 177 D N -0.569 119.827 120.400 -0.006 0.000 2.202 177 D HA -0.032 4.610 4.640 0.004 0.000 0.214 177 D C 1.116 177.426 176.300 0.016 0.000 0.967 177 D CA 0.148 54.144 54.000 -0.006 0.000 0.871 177 D CB -0.379 40.407 40.800 -0.024 0.000 1.020 177 D HN 0.250 nan 8.370 nan 0.000 0.474 178 I N 0.356 120.951 120.570 0.042 0.000 2.970 178 I HA 0.285 4.457 4.170 0.004 0.000 0.310 178 I C -0.808 175.367 176.117 0.097 0.000 1.010 178 I CA -0.800 60.550 61.300 0.083 0.000 1.228 178 I CB 1.990 40.076 38.000 0.143 0.000 1.433 178 I HN -0.108 nan 8.210 nan 0.000 0.573 179 V N 6.785 126.764 119.914 0.109 0.000 2.760 179 V HA 0.582 4.704 4.120 0.004 0.000 0.309 179 V C -0.976 175.208 176.094 0.150 0.000 1.077 179 V CA -0.481 61.886 62.300 0.112 0.000 0.910 179 V CB 1.874 33.739 31.823 0.071 0.000 1.008 179 V HN 0.586 nan 8.190 nan 0.000 0.424 180 I N 4.308 124.977 120.570 0.164 0.000 2.499 180 I HA 0.623 4.796 4.170 0.004 0.000 0.288 180 I C -1.646 174.634 176.117 0.272 0.000 1.048 180 I CA -0.723 60.692 61.300 0.192 0.000 1.062 180 I CB 1.824 39.894 38.000 0.115 0.000 1.238 180 I HN 0.780 nan 8.210 nan 0.000 0.426 181 Y N 4.712 125.132 120.300 0.200 0.000 2.485 181 Y HA 0.474 5.026 4.550 0.004 0.000 0.345 181 Y C -0.846 175.238 175.900 0.307 0.000 0.998 181 Y CA -0.681 57.556 58.100 0.228 0.000 1.059 181 Y CB 2.046 40.643 38.460 0.229 0.000 1.234 181 Y HN 0.725 nan 8.280 nan 0.000 0.461 182 Q N 5.789 125.256 119.800 -0.555 0.000 2.339 182 Q HA 0.220 4.562 4.340 0.004 0.000 0.268 182 Q C -2.288 173.422 176.000 -0.483 0.000 1.027 182 Q CA -0.842 54.762 55.803 -0.332 0.000 0.759 182 Q CB 1.255 29.907 28.738 -0.143 0.000 1.244 182 Q HN 0.827 nan 8.270 nan 0.000 0.464 183 Y N 6.506 126.692 120.300 -0.190 0.000 2.402 183 Y HA 0.254 4.806 4.550 0.004 0.000 0.332 183 Y C 0.614 176.597 175.900 0.138 0.000 0.960 183 Y CA -0.140 57.947 58.100 -0.022 0.000 1.228 183 Y CB 0.427 38.988 38.460 0.168 0.000 1.120 183 Y HN 1.026 nan 8.280 nan 0.000 0.491 184 M N 1.529 120.915 119.600 -0.356 0.000 7.319 184 M HA -0.461 4.021 4.480 0.004 0.000 0.285 184 M C 0.202 176.553 176.300 0.084 0.000 0.480 184 M CA 2.463 57.659 55.300 -0.173 0.000 1.311 184 M CB -0.921 31.562 32.600 -0.195 0.000 0.421 184 M HN 0.588 nan 8.290 nan 0.000 0.454 185 D N 0.391 120.884 120.400 0.155 0.000 2.349 185 D HA 0.192 4.834 4.640 0.004 0.000 0.214 185 D C -0.611 175.720 176.300 0.051 0.000 1.063 185 D CA 0.362 54.426 54.000 0.108 0.000 0.847 185 D CB 0.049 40.914 40.800 0.109 0.000 0.933 185 D HN 0.287 nan 8.370 nan 0.000 0.513 186 D N 0.287 120.790 120.400 0.172 0.000 2.210 186 D HA 0.328 4.970 4.640 0.004 0.000 0.249 186 D C -0.563 175.795 176.300 0.097 0.000 1.062 186 D CA -0.452 53.649 54.000 0.168 0.000 0.891 186 D CB 1.768 42.878 40.800 0.518 0.000 1.186 186 D HN -0.120 nan 8.370 nan 0.000 0.432 187 L N 3.413 124.593 121.223 -0.072 0.000 2.345 187 L HA 0.326 4.668 4.340 0.004 0.000 0.274 187 L C -1.717 175.073 176.870 -0.134 0.000 0.999 187 L CA -0.610 54.201 54.840 -0.047 0.000 0.849 187 L CB 0.447 42.451 42.059 -0.092 0.000 1.220 187 L HN 0.267 nan 8.230 nan 0.000 0.422 188 Y N 4.349 124.729 120.300 0.133 0.000 2.404 188 Y HA 0.483 5.036 4.550 0.004 0.000 0.344 188 Y C -0.041 175.949 175.900 0.149 0.000 0.970 188 Y CA -0.575 57.631 58.100 0.176 0.000 1.180 188 Y CB 1.400 40.030 38.460 0.282 0.000 1.138 188 Y HN 0.227 nan 8.280 nan 0.000 0.510 189 V N 3.839 123.857 119.914 0.175 0.000 2.311 189 V HA 0.541 4.663 4.120 0.004 0.000 0.275 189 V C 0.468 176.687 176.094 0.208 0.000 1.022 189 V CA -0.800 61.595 62.300 0.158 0.000 0.830 189 V CB 1.061 32.928 31.823 0.073 0.000 1.012 189 V HN 0.908 nan 8.190 nan 0.000 0.452 190 G N 2.526 111.439 108.800 0.189 0.000 2.335 190 G HA2 0.530 4.492 3.960 0.004 0.000 0.316 190 G HA3 0.530 4.492 3.960 0.004 0.000 0.316 190 G C -0.495 174.469 174.900 0.106 0.000 1.129 190 G CA -0.316 44.868 45.100 0.140 0.000 0.899 190 G HN 0.593 nan 8.290 nan 0.000 0.448 191 S N 1.177 116.908 115.700 0.050 0.000 2.733 191 S HA 0.320 4.792 4.470 0.004 0.000 0.294 191 S C -0.575 173.959 174.600 -0.109 0.000 1.149 191 S CA -0.818 57.393 58.200 0.017 0.000 1.034 191 S CB 0.994 64.283 63.200 0.148 0.000 1.015 191 S HN 0.667 nan 8.310 nan 0.000 0.486 192 D N 5.047 125.410 120.400 -0.063 0.000 3.085 192 D HA 0.239 4.881 4.640 0.004 0.000 0.243 192 D C 0.536 176.798 176.300 -0.063 0.000 1.232 192 D CA -0.109 53.844 54.000 -0.078 0.000 0.913 192 D CB -0.303 40.465 40.800 -0.054 0.000 1.108 192 D HN 0.343 nan 8.370 nan 0.000 0.468 193 L N -1.139 120.042 121.223 -0.070 0.000 2.558 193 L HA 0.481 4.823 4.340 0.004 0.000 0.260 193 L C 0.585 177.434 176.870 -0.035 0.000 1.130 193 L CA -1.534 53.288 54.840 -0.031 0.000 1.049 193 L CB 0.209 42.276 42.059 0.014 0.000 1.758 193 L HN -0.098 nan 8.230 nan 0.000 0.555 194 E N 0.184 120.383 120.200 -0.002 0.000 2.373 194 E HA 0.129 4.481 4.350 0.004 0.000 0.267 194 E C 0.690 177.308 176.600 0.030 0.000 1.032 194 E CA 0.159 56.562 56.400 0.004 0.000 0.889 194 E CB 0.642 30.348 29.700 0.010 0.000 0.984 194 E HN 0.399 nan 8.360 nan 0.000 0.425 195 I N 3.102 123.682 120.570 0.018 0.000 2.065 195 I HA -0.339 3.833 4.170 0.004 0.000 0.236 195 I C 2.016 178.182 176.117 0.081 0.000 1.028 195 I CA 1.936 63.264 61.300 0.046 0.000 1.299 195 I CB -0.755 37.255 38.000 0.017 0.000 1.015 195 I HN 0.747 nan 8.210 nan 0.000 0.396 196 G N -0.187 108.640 108.800 0.045 0.000 2.443 196 G HA2 -0.156 3.806 3.960 0.004 0.000 0.219 196 G HA3 -0.156 3.806 3.960 0.004 0.000 0.219 196 G C 1.367 176.299 174.900 0.054 0.000 1.131 196 G CA 0.224 45.347 45.100 0.039 0.000 0.775 196 G HN 0.334 nan 8.290 nan 0.000 0.547 197 Q N -0.215 119.622 119.800 0.063 0.000 2.291 197 Q HA 0.113 4.455 4.340 0.004 0.000 0.211 197 Q C 0.990 177.067 176.000 0.129 0.000 0.925 197 Q CA 0.092 55.936 55.803 0.069 0.000 0.949 197 Q CB -0.122 28.642 28.738 0.044 0.000 1.015 197 Q HN 0.811 nan 8.270 nan 0.000 0.477 198 H N 0.016 119.095 119.070 0.014 0.000 2.336 198 H HA 0.086 4.644 4.556 0.004 0.000 0.307 198 H C 1.447 176.788 175.328 0.023 0.000 1.056 198 H CA -0.125 55.937 56.048 0.022 0.000 1.471 198 H CB 0.669 30.443 29.762 0.019 0.000 1.502 198 H HN 0.036 nan 8.280 nan 0.000 0.630 199 R N 0.730 121.163 120.500 -0.111 0.000 2.165 199 R HA -0.170 4.172 4.340 0.004 0.000 0.254 199 R C 2.263 178.507 176.300 -0.093 0.000 1.153 199 R CA 2.048 58.041 56.100 -0.178 0.000 0.971 199 R CB -1.827 28.423 30.300 -0.084 0.000 0.878 199 R HN 0.553 nan 8.270 nan 0.000 0.449 200 T N -0.849 113.693 114.554 -0.020 0.000 2.803 200 T HA -0.111 4.241 4.350 0.004 0.000 0.269 200 T C 1.847 176.573 174.700 0.043 0.000 1.052 200 T CA 1.470 63.578 62.100 0.013 0.000 1.136 200 T CB -0.058 68.827 68.868 0.028 0.000 0.864 200 T HN 0.094 nan 8.240 nan 0.000 0.467 201 K N 0.129 120.570 120.400 0.068 0.000 2.365 201 K HA 0.345 4.667 4.320 0.004 0.000 0.197 201 K C 1.579 178.274 176.600 0.159 0.000 1.042 201 K CA 0.287 56.661 56.287 0.144 0.000 0.987 201 K CB -0.169 32.433 32.500 0.171 0.000 0.779 201 K HN 0.372 nan 8.250 nan 0.000 0.484 202 I N 0.172 120.753 120.570 0.019 0.000 2.810 202 I HA -0.009 4.164 4.170 0.004 0.000 0.262 202 I C 1.814 177.889 176.117 -0.071 0.000 1.131 202 I CA 0.583 61.846 61.300 -0.061 0.000 1.453 202 I CB -0.182 37.730 38.000 -0.146 0.000 1.161 202 I HN 0.051 nan 8.210 nan 0.000 0.444 203 E N 1.214 121.382 120.200 -0.054 0.000 2.333 203 E HA -0.228 4.125 4.350 0.004 0.000 0.200 203 E C 1.609 178.205 176.600 -0.006 0.000 1.010 203 E CA 1.066 57.443 56.400 -0.037 0.000 0.841 203 E CB 0.083 29.767 29.700 -0.027 0.000 0.757 203 E HN 0.586 nan 8.360 nan 0.000 0.508 204 E N -0.557 119.657 120.200 0.024 0.000 2.340 204 E HA -0.070 4.282 4.350 0.004 0.000 0.194 204 E C 1.905 178.524 176.600 0.032 0.000 0.996 204 E CA 0.004 56.453 56.400 0.081 0.000 0.869 204 E CB 0.118 29.927 29.700 0.181 0.000 0.835 204 E HN 0.071 nan 8.360 nan 0.000 0.493 205 L N 1.059 122.198 121.223 -0.140 0.000 2.270 205 L HA 0.025 4.367 4.340 0.004 0.000 0.210 205 L C 1.968 178.766 176.870 -0.119 0.000 1.104 205 L CA 1.172 55.818 54.840 -0.324 0.000 0.804 205 L CB 0.069 41.798 42.059 -0.550 0.000 0.937 205 L HN -0.145 nan 8.230 nan 0.000 0.450 206 R N -0.748 119.702 120.500 -0.084 0.000 2.193 206 R HA -0.134 4.208 4.340 0.004 0.000 0.229 206 R C 1.652 177.941 176.300 -0.018 0.000 1.110 206 R CA 1.287 57.353 56.100 -0.056 0.000 0.988 206 R CB -0.132 30.137 30.300 -0.052 0.000 0.871 206 R HN 0.519 nan 8.270 nan 0.000 0.458 207 Q N -0.751 119.058 119.800 0.014 0.000 2.194 207 Q HA -0.031 4.311 4.340 0.004 0.000 0.214 207 Q C 0.668 176.718 176.000 0.085 0.000 0.838 207 Q CA 0.066 55.895 55.803 0.044 0.000 0.972 207 Q CB 0.531 29.301 28.738 0.054 0.000 1.131 207 Q HN 0.316 nan 8.270 nan 0.000 0.498 208 H N -1.044 118.009 119.070 -0.029 0.000 2.595 208 H HA 0.168 4.726 4.556 0.004 0.000 0.265 208 H C 0.972 176.296 175.328 -0.007 0.000 0.953 208 H CA 0.712 56.754 56.048 -0.009 0.000 1.197 208 H CB 0.625 30.348 29.762 -0.064 0.000 1.438 208 H HN 0.202 nan 8.280 nan 0.000 0.531 209 L N -0.527 120.668 121.223 -0.046 0.000 2.425 209 L HA 0.109 4.452 4.340 0.004 0.000 0.215 209 L C 2.132 179.026 176.870 0.040 0.000 1.065 209 L CA 0.370 55.190 54.840 -0.033 0.000 0.842 209 L CB -0.311 41.740 42.059 -0.015 0.000 1.033 209 L HN 0.237 nan 8.230 nan 0.000 0.474 210 L N 0.117 121.353 121.223 0.022 0.000 2.187 210 L HA -0.218 4.124 4.340 0.004 0.000 0.213 210 L C 2.269 179.173 176.870 0.058 0.000 1.100 210 L CA 1.219 56.081 54.840 0.036 0.000 0.765 210 L CB -0.149 41.920 42.059 0.017 0.000 0.904 210 L HN 0.292 nan 8.230 nan 0.000 0.437 211 R N -1.656 118.872 120.500 0.046 0.000 2.357 211 R HA -0.187 4.156 4.340 0.004 0.000 0.202 211 R C 1.010 177.411 176.300 0.167 0.000 1.047 211 R CA 0.946 57.084 56.100 0.064 0.000 1.034 211 R CB -0.170 30.137 30.300 0.012 0.000 0.875 211 R HN 0.477 nan 8.270 nan 0.000 0.473 212 W N -0.923 120.350 121.300 -0.045 0.000 2.714 212 W HA 0.270 4.932 4.660 0.004 0.000 0.353 212 W C 1.027 177.552 176.519 0.010 0.000 0.999 212 W CA 0.494 57.829 57.345 -0.017 0.000 1.629 212 W CB 1.208 30.660 29.460 -0.012 0.000 1.106 212 W HN 0.160 nan 8.180 nan 0.000 0.545 213 G N 0.506 109.371 108.800 0.108 0.000 4.020 213 G HA2 -0.171 3.791 3.960 0.004 0.000 0.195 213 G HA3 -0.171 3.791 3.960 0.004 0.000 0.195 213 G C 0.159 175.081 174.900 0.038 0.000 1.819 213 G CA -0.283 44.834 45.100 0.029 0.000 1.109 213 G HN 0.328 nan 8.290 nan 0.000 0.385 214 L N 3.259 124.516 121.223 0.057 0.000 2.774 214 L HA 0.474 4.816 4.340 0.004 0.000 0.284 214 L C 0.995 177.858 176.870 -0.012 0.000 1.149 214 L CA 0.192 55.029 54.840 -0.005 0.000 1.069 214 L CB -1.124 40.907 42.059 -0.046 0.000 1.407 214 L HN 0.514 nan 8.230 nan 0.000 0.460 233 E N 2.385 122.646 120.200 0.102 0.000 2.281 233 E HA 0.680 5.033 4.350 0.004 0.000 0.262 233 E C -1.459 174.996 176.600 -0.242 0.000 0.933 233 E CA -0.926 55.462 56.400 -0.020 0.000 0.809 233 E CB 1.655 31.353 29.700 -0.004 0.000 1.242 233 E HN 0.335 nan 8.360 nan 0.000 0.418 234 L N 1.808 122.883 121.223 -0.247 0.000 2.325 234 L HA 0.348 4.690 4.340 0.004 0.000 0.278 234 L C -0.550 175.991 176.870 -0.549 0.000 1.023 234 L CA -0.598 54.090 54.840 -0.254 0.000 0.811 234 L CB 1.105 43.189 42.059 0.042 0.000 1.249 234 L HN 0.626 nan 8.230 nan 0.000 0.431 235 H N 3.221 122.147 119.070 -0.241 0.000 2.418 235 H HA 0.221 4.779 4.556 0.004 0.000 0.238 235 H C -1.942 172.809 175.328 -0.962 0.000 1.403 235 H CA -1.801 53.993 56.048 -0.423 0.000 1.419 235 H CB 0.909 30.509 29.762 -0.270 0.000 1.463 235 H HN 0.303 nan 8.280 nan 0.000 0.515 236 P HA -0.214 nan 4.420 nan 0.000 0.211 236 P C 1.655 178.561 177.300 -0.657 0.000 1.181 236 P CA 1.628 64.021 63.100 -1.177 0.000 0.929 236 P CB 0.265 31.713 31.700 -0.420 0.000 0.789 237 D N 0.182 120.393 120.400 -0.315 0.000 2.292 237 D HA -0.218 4.424 4.640 0.004 0.000 0.205 237 D C 0.418 176.632 176.300 -0.142 0.000 0.994 237 D CA 1.251 55.157 54.000 -0.157 0.000 0.897 237 D CB -0.719 40.013 40.800 -0.114 0.000 0.907 237 D HN 0.298 nan 8.370 nan 0.000 0.467 238 K N -0.009 120.231 120.400 -0.266 0.000 3.127 238 K HA 0.144 4.466 4.320 0.004 0.000 0.236 238 K C -0.443 176.102 176.600 -0.091 0.000 1.271 238 K CA -0.459 55.732 56.287 -0.160 0.000 1.224 238 K CB 0.323 32.732 32.500 -0.152 0.000 1.482 238 K HN 0.110 nan 8.250 nan 0.000 0.435 239 W N -0.487 120.848 121.300 0.060 0.000 3.205 239 W HA 0.502 5.164 4.660 0.004 0.000 0.336 239 W C 0.145 176.696 176.519 0.055 0.000 1.171 239 W CA -0.674 56.711 57.345 0.067 0.000 1.035 239 W CB 1.346 30.843 29.460 0.062 0.000 1.500 239 W HN -0.064 nan 8.180 nan 0.000 0.602 240 T N -0.759 113.993 114.554 0.329 0.000 2.913 240 T HA 0.195 4.547 4.350 0.004 0.000 0.341 240 T C -2.099 172.685 174.700 0.141 0.000 1.855 240 T CA -0.608 61.608 62.100 0.193 0.000 1.049 240 T CB 0.443 69.402 68.868 0.152 0.000 1.769 240 T HN 0.092 nan 8.240 nan 0.000 0.511 241 V N 4.808 124.796 119.914 0.125 0.000 2.162 241 V HA 0.282 4.404 4.120 0.004 0.000 0.255 241 V C 0.952 177.108 176.094 0.103 0.000 1.304 241 V CA -0.453 61.913 62.300 0.111 0.000 1.198 241 V CB -0.414 31.482 31.823 0.121 0.000 1.333 241 V HN 0.861 nan 8.190 nan 0.000 0.493 242 Q N 4.756 124.611 119.800 0.092 0.000 2.437 242 Q HA -0.010 4.333 4.340 0.004 0.000 0.363 242 Q C -1.853 174.204 176.000 0.095 0.000 1.206 242 Q CA -0.203 55.653 55.803 0.089 0.000 1.070 242 Q CB -0.046 28.739 28.738 0.079 0.000 1.208 242 Q HN 0.485 nan 8.270 nan 0.000 0.423 243 P HA 0.226 nan 4.420 nan 0.000 0.278 243 P C -0.725 176.613 177.300 0.065 0.000 1.258 243 P CA -0.315 62.822 63.100 0.061 0.000 0.811 243 P CB 0.843 32.564 31.700 0.034 0.000 1.063 244 I N 0.634 121.223 120.570 0.032 0.000 2.396 244 I HA 0.247 4.419 4.170 0.004 0.000 0.292 244 I C 0.071 176.196 176.117 0.013 0.000 0.999 244 I CA -0.796 60.531 61.300 0.045 0.000 1.310 244 I CB 1.463 39.456 38.000 -0.011 0.000 1.404 244 I HN 0.008 nan 8.210 nan 0.000 0.496 245 V N 7.061 127.003 119.914 0.047 0.000 2.604 245 V HA 0.431 4.553 4.120 0.004 0.000 0.305 245 V C 0.040 176.164 176.094 0.050 0.000 1.043 245 V CA -0.668 61.651 62.300 0.033 0.000 0.888 245 V CB 2.076 33.923 31.823 0.040 0.000 0.995 245 V HN 0.473 nan 8.190 nan 0.000 0.429 246 L N 5.093 126.341 121.223 0.042 0.000 2.360 246 L HA 0.528 4.870 4.340 0.004 0.000 0.271 246 L C -2.191 174.751 176.870 0.120 0.000 1.057 246 L CA -1.706 53.183 54.840 0.082 0.000 0.803 246 L CB 1.364 43.455 42.059 0.054 0.000 1.207 246 L HN 0.426 nan 8.230 nan 0.000 0.445 247 P HA 0.128 nan 4.420 nan 0.000 0.272 247 P C -0.912 176.504 177.300 0.194 0.000 1.223 247 P CA -0.321 62.856 63.100 0.129 0.000 0.784 247 P CB 0.609 32.340 31.700 0.051 0.000 0.923 248 E N 2.233 122.480 120.200 0.078 0.000 2.171 248 E HA 0.398 4.750 4.350 0.004 0.000 0.271 248 E C -0.509 176.076 176.600 -0.026 0.000 0.916 248 E CA -0.367 56.095 56.400 0.104 0.000 0.774 248 E CB 1.637 31.370 29.700 0.054 0.000 1.128 248 E HN 0.347 nan 8.360 nan 0.000 0.403 249 K N 1.729 122.128 120.400 -0.000 0.000 2.532 249 K HA 0.271 4.593 4.320 0.004 0.000 0.265 249 K C -0.082 176.479 176.600 -0.066 0.000 0.948 249 K CA -0.695 55.437 56.287 -0.257 0.000 0.842 249 K CB 1.888 33.803 32.500 -0.975 0.000 1.392 249 K HN 0.214 nan 8.250 nan 0.000 0.436 250 D N 0.393 120.734 120.400 -0.098 0.000 2.249 250 D HA -0.023 4.620 4.640 0.004 0.000 0.205 250 D C -0.091 176.219 176.300 0.017 0.000 0.962 250 D CA 1.071 55.068 54.000 -0.007 0.000 0.860 250 D CB 0.532 41.320 40.800 -0.022 0.000 0.955 250 D HN 0.501 nan 8.370 nan 0.000 0.505 251 S N -0.506 115.139 115.700 -0.091 0.000 2.548 251 S HA 0.506 4.978 4.470 0.004 0.000 0.276 251 S C -1.275 173.215 174.600 -0.184 0.000 1.129 251 S CA -1.012 57.173 58.200 -0.025 0.000 0.931 251 S CB 1.153 64.340 63.200 -0.023 0.000 1.068 251 S HN 0.033 nan 8.310 nan 0.000 0.480 252 W N 1.813 123.110 121.300 -0.004 0.000 2.606 252 W HA 0.639 5.302 4.660 0.004 0.000 0.332 252 W C 0.541 177.059 176.519 -0.002 0.000 1.052 252 W CA -0.367 56.976 57.345 -0.003 0.000 1.223 252 W CB 1.877 31.334 29.460 -0.004 0.000 1.383 252 W HN 0.839 nan 8.180 nan 0.000 0.524 253 T N -1.903 112.754 114.554 0.173 0.000 2.952 253 T HA 0.369 4.721 4.350 0.004 0.000 0.286 253 T C 0.767 175.549 174.700 0.137 0.000 1.024 253 T CA -0.792 61.375 62.100 0.112 0.000 1.029 253 T CB 1.358 70.253 68.868 0.045 0.000 1.094 253 T HN 0.199 nan 8.240 nan 0.000 0.515 254 V N 1.748 121.717 119.914 0.091 0.000 2.231 254 V HA -0.276 3.846 4.120 0.004 0.000 0.250 254 V C 2.898 179.044 176.094 0.087 0.000 1.058 254 V CA 2.549 64.896 62.300 0.078 0.000 1.022 254 V CB -1.069 30.785 31.823 0.051 0.000 0.640 254 V HN 1.055 nan 8.190 nan 0.000 0.445 255 N N -0.292 118.451 118.700 0.073 0.000 2.043 255 N HA -0.251 4.492 4.740 0.004 0.000 0.193 255 N C 1.621 177.195 175.510 0.107 0.000 1.037 255 N CA 1.975 55.068 53.050 0.072 0.000 0.851 255 N CB -0.203 38.312 38.487 0.046 0.000 1.027 255 N HN 0.477 nan 8.380 nan 0.000 0.422 256 D N 0.907 121.383 120.400 0.127 0.000 2.133 256 D HA -0.163 4.479 4.640 0.004 0.000 0.192 256 D C 2.045 178.551 176.300 0.343 0.000 1.001 256 D CA 1.005 55.123 54.000 0.197 0.000 0.844 256 D CB -0.332 40.570 40.800 0.169 0.000 0.944 256 D HN 0.447 nan 8.370 nan 0.000 0.447 257 I N 0.586 121.342 120.570 0.310 0.000 2.353 257 I HA -0.235 3.937 4.170 0.004 0.000 0.248 257 I C 2.454 178.637 176.117 0.109 0.000 1.119 257 I CA 0.795 62.208 61.300 0.188 0.000 1.417 257 I CB -0.241 37.814 38.000 0.091 0.000 1.078 257 I HN -0.008 nan 8.210 nan 0.000 0.421 258 Q N 0.844 120.706 119.800 0.104 0.000 2.135 258 Q HA -0.245 4.097 4.340 0.004 0.000 0.204 258 Q C 2.168 178.233 176.000 0.108 0.000 0.981 258 Q CA 1.526 57.380 55.803 0.084 0.000 0.856 258 Q CB -0.122 28.663 28.738 0.077 0.000 0.902 258 Q HN 0.487 nan 8.270 nan 0.000 0.425 259 K N 0.205 120.688 120.400 0.138 0.000 2.062 259 K HA -0.122 4.201 4.320 0.004 0.000 0.205 259 K C 2.032 178.724 176.600 0.154 0.000 1.051 259 K CA 0.646 57.036 56.287 0.172 0.000 0.941 259 K CB -0.146 32.452 32.500 0.163 0.000 0.719 259 K HN 0.036 nan 8.250 nan 0.000 0.440 260 L N 1.176 122.493 121.223 0.157 0.000 1.970 260 L HA -0.208 4.135 4.340 0.004 0.000 0.212 260 L C 2.004 178.875 176.870 0.001 0.000 1.071 260 L CA 1.654 56.556 54.840 0.104 0.000 0.751 260 L CB -0.560 41.552 42.059 0.088 0.000 0.889 260 L HN -0.075 nan 8.230 nan 0.000 0.432 261 V N 0.311 120.218 119.914 -0.011 0.000 2.324 261 V HA -0.296 3.826 4.120 0.004 0.000 0.250 261 V C 2.604 178.650 176.094 -0.081 0.000 1.060 261 V CA 1.911 64.180 62.300 -0.051 0.000 1.042 261 V CB -1.832 29.973 31.823 -0.029 0.000 0.650 261 V HN 0.680 nan 8.190 nan 0.000 0.450 262 G N -0.523 108.256 108.800 -0.035 0.000 2.453 262 G HA2 -0.333 3.630 3.960 0.004 0.000 0.215 262 G HA3 -0.333 3.630 3.960 0.004 0.000 0.215 262 G C 1.629 176.215 174.900 -0.523 0.000 1.201 262 G CA 1.105 46.145 45.100 -0.099 0.000 0.784 262 G HN 0.495 nan 8.290 nan 0.000 0.545 263 K N -0.109 120.026 120.400 -0.441 0.000 2.103 263 K HA 0.054 4.376 4.320 0.004 0.000 0.207 263 K C 2.504 178.922 176.600 -0.303 0.000 1.048 263 K CA 0.830 56.742 56.287 -0.625 0.000 0.930 263 K CB -0.235 32.179 32.500 -0.143 0.000 0.716 263 K HN 0.344 nan 8.250 nan 0.000 0.444 264 L N 0.531 121.627 121.223 -0.211 0.000 2.156 264 L HA -0.138 4.204 4.340 0.004 0.000 0.208 264 L C 2.152 178.899 176.870 -0.205 0.000 1.095 264 L CA 0.837 55.570 54.840 -0.177 0.000 0.770 264 L CB -0.399 41.575 42.059 -0.142 0.000 0.914 264 L HN 0.283 nan 8.230 nan 0.000 0.439 265 N N -0.268 118.297 118.700 -0.226 0.000 2.058 265 N HA -0.264 4.478 4.740 0.004 0.000 0.191 265 N C 1.537 176.921 175.510 -0.210 0.000 1.037 265 N CA 1.553 54.488 53.050 -0.191 0.000 0.848 265 N CB -0.289 38.097 38.487 -0.170 0.000 1.021 265 N HN 0.351 nan 8.380 nan 0.000 0.422 266 W N 1.671 122.615 121.300 -0.592 0.000 2.298 266 W HA -0.206 4.458 4.660 0.005 0.000 0.328 266 W C 2.170 178.426 176.519 -0.437 0.000 1.259 266 W CA 2.692 59.679 57.345 -0.596 0.000 1.251 266 W CB -1.163 27.712 29.460 -0.975 0.000 1.161 266 W HN 0.104 nan 8.180 nan 0.000 0.466 267 A N 0.282 122.733 122.820 -0.615 0.000 2.148 267 A HA -0.266 4.056 4.320 0.004 0.000 0.222 267 A C 2.076 179.438 177.584 -0.369 0.000 1.161 267 A CA 2.674 54.285 52.037 -0.709 0.000 0.662 267 A CB -1.538 17.194 19.000 -0.447 0.000 0.799 267 A HN 0.568 nan 8.150 nan 0.000 0.466 268 S N -1.211 114.323 115.700 -0.276 0.000 2.561 268 S HA -0.071 4.401 4.470 0.004 0.000 0.225 268 S C 1.597 176.108 174.600 -0.148 0.000 0.977 268 S CA 0.876 58.979 58.200 -0.160 0.000 0.926 268 S CB -0.255 62.870 63.200 -0.125 0.000 0.769 268 S HN 0.716 nan 8.310 nan 0.000 0.533 269 Q N 0.186 119.857 119.800 -0.215 0.000 2.302 269 Q HA 0.272 4.614 4.340 0.004 0.000 0.202 269 Q C 1.772 177.669 176.000 -0.172 0.000 0.936 269 Q CA 0.941 56.664 55.803 -0.134 0.000 0.886 269 Q CB -0.120 28.589 28.738 -0.048 0.000 0.986 269 Q HN 0.641 nan 8.270 nan 0.000 0.487 270 I N -1.223 119.162 120.570 -0.308 0.000 2.429 270 I HA -0.087 4.085 4.170 0.004 0.000 0.247 270 I C 0.021 175.856 176.117 -0.470 0.000 1.099 270 I CA 0.640 61.691 61.300 -0.416 0.000 1.422 270 I CB 0.360 38.010 38.000 -0.583 0.000 1.112 270 I HN 0.023 nan 8.210 nan 0.000 0.430 271 Y N 0.772 120.922 120.300 -0.249 0.000 2.447 271 Y HA 0.325 4.877 4.550 0.003 0.000 0.325 271 Y C -2.050 173.748 175.900 -0.169 0.000 0.976 271 Y CA -2.121 55.860 58.100 -0.199 0.000 1.280 271 Y CB 0.626 38.956 38.460 -0.216 0.000 1.104 271 Y HN -0.113 nan 8.280 nan 0.000 0.486 272 P HA -0.036 nan 4.420 nan 0.000 0.237 272 P C 1.479 178.762 177.300 -0.028 0.000 1.178 272 P CA 0.886 63.966 63.100 -0.032 0.000 0.766 272 P CB 0.476 32.153 31.700 -0.037 0.000 0.876 273 G N -0.579 108.212 108.800 -0.016 0.000 2.650 273 G HA2 -0.039 3.923 3.960 0.004 0.000 0.214 273 G HA3 -0.039 3.923 3.960 0.004 0.000 0.214 273 G C 0.642 175.508 174.900 -0.057 0.000 1.136 273 G CA -0.070 45.010 45.100 -0.033 0.000 0.789 273 G HN 0.148 nan 8.290 nan 0.000 0.536 274 I N 1.102 121.631 120.570 -0.068 0.000 2.710 274 I HA 0.120 4.292 4.170 0.004 0.000 0.286 274 I C 0.159 176.224 176.117 -0.088 0.000 1.181 274 I CA 0.638 61.877 61.300 -0.101 0.000 1.430 274 I CB 0.583 38.507 38.000 -0.127 0.000 1.367 274 I HN 0.065 nan 8.210 nan 0.000 0.577 275 K N 4.468 124.813 120.400 -0.093 0.000 2.318 275 K HA 0.508 4.830 4.320 0.004 0.000 0.249 275 K C -0.039 176.506 176.600 -0.091 0.000 0.942 275 K CA -0.534 55.704 56.287 -0.082 0.000 0.808 275 K CB 2.979 35.435 32.500 -0.073 0.000 1.189 275 K HN 0.336 nan 8.250 nan 0.000 0.428 276 V N 2.886 122.751 119.914 -0.081 0.000 3.372 276 V HA 0.054 4.176 4.120 0.004 0.000 0.304 276 V C 1.561 177.612 176.094 -0.072 0.000 1.530 276 V CA 0.188 62.437 62.300 -0.085 0.000 1.080 276 V CB 0.117 31.890 31.823 -0.083 0.000 0.929 276 V HN 0.776 nan 8.190 nan 0.000 0.455 277 R N 0.067 120.530 120.500 -0.063 0.000 2.080 277 R HA -0.183 4.160 4.340 0.004 0.000 0.236 277 R C 2.069 178.335 176.300 -0.057 0.000 1.137 277 R CA 2.305 58.374 56.100 -0.052 0.000 0.943 277 R CB -0.060 30.213 30.300 -0.045 0.000 0.846 277 R HN 0.473 nan 8.270 nan 0.000 0.431 278 Q N 0.598 120.358 119.800 -0.066 0.000 2.096 278 Q HA -0.170 4.172 4.340 0.004 0.000 0.204 278 Q C 2.321 178.271 176.000 -0.084 0.000 0.982 278 Q CA 1.516 57.276 55.803 -0.072 0.000 0.850 278 Q CB -0.338 28.351 28.738 -0.080 0.000 0.901 278 Q HN 0.440 nan 8.270 nan 0.000 0.422 279 L N -0.549 120.612 121.223 -0.103 0.000 2.027 279 L HA -0.198 4.145 4.340 0.004 0.000 0.206 279 L C 2.678 179.500 176.870 -0.081 0.000 1.074 279 L CA 0.940 55.708 54.840 -0.119 0.000 0.745 279 L CB -0.563 41.408 42.059 -0.146 0.000 0.898 279 L HN 0.222 nan 8.230 nan 0.000 0.433 280 C N -0.137 119.126 119.300 -0.063 0.000 2.410 280 C HA -0.171 4.291 4.460 0.004 0.000 0.281 280 C C 2.806 177.776 174.990 -0.034 0.000 1.318 280 C CA 0.744 59.738 59.018 -0.040 0.000 1.776 280 C CB -0.813 26.907 27.740 -0.034 0.000 1.942 280 C HN 0.388 nan 8.230 nan 0.000 0.508 281 K N 0.290 120.666 120.400 -0.041 0.000 2.103 281 K HA -0.127 4.195 4.320 0.004 0.000 0.207 281 K C 1.797 178.379 176.600 -0.029 0.000 1.048 281 K CA 1.211 57.478 56.287 -0.033 0.000 0.930 281 K CB -0.200 32.277 32.500 -0.038 0.000 0.716 281 K HN 0.527 nan 8.250 nan 0.000 0.444 282 L N 0.696 121.896 121.223 -0.038 0.000 2.046 282 L HA -0.159 4.183 4.340 0.004 0.000 0.208 282 L C 1.917 178.780 176.870 -0.012 0.000 1.077 282 L CA 0.903 55.726 54.840 -0.029 0.000 0.747 282 L CB -0.389 41.642 42.059 -0.046 0.000 0.896 282 L HN 0.195 nan 8.230 nan 0.000 0.432 283 L N -0.057 121.160 121.223 -0.012 0.000 2.749 283 L HA -0.037 4.305 4.340 0.004 0.000 0.245 283 L C 1.039 177.910 176.870 0.002 0.000 1.156 283 L CA 0.095 54.936 54.840 0.002 0.000 0.890 283 L CB -0.634 41.427 42.059 0.003 0.000 1.036 283 L HN 0.201 nan 8.230 nan 0.000 0.441 284 R N -0.030 120.468 120.500 -0.003 0.000 2.582 284 R HA 0.429 4.772 4.340 0.004 0.000 0.271 284 R C 0.759 177.061 176.300 0.003 0.000 1.078 284 R CA 0.668 56.767 56.100 -0.002 0.000 1.127 284 R CB 0.795 31.092 30.300 -0.006 0.000 1.038 284 R HN 0.243 nan 8.270 nan 0.000 0.500 285 G N 0.320 109.122 108.800 0.003 0.000 2.615 285 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 285 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 285 G C -0.626 174.278 174.900 0.008 0.000 1.339 285 G CA -0.215 44.888 45.100 0.005 0.000 0.884 285 G HN 0.718 nan 8.290 nan 0.000 0.559 286 T N -2.058 112.501 114.554 0.009 0.000 3.198 286 T HA 0.667 5.019 4.350 0.004 0.000 0.352 286 T C -0.242 174.465 174.700 0.012 0.000 1.197 286 T CA -0.367 61.739 62.100 0.011 0.000 1.427 286 T CB 0.879 69.753 68.868 0.010 0.000 0.983 286 T HN 0.724 nan 8.240 nan 0.000 0.560 287 K N 1.412 121.821 120.400 0.015 0.000 2.132 287 K HA 0.805 5.127 4.320 0.004 0.000 0.241 287 K C 0.486 177.096 176.600 0.017 0.000 1.000 287 K CA -1.066 55.230 56.287 0.016 0.000 0.911 287 K CB 1.462 33.974 32.500 0.019 0.000 1.093 287 K HN 0.648 nan 8.250 nan 0.000 0.460 288 A N 1.220 124.050 122.820 0.016 0.000 2.445 288 A HA 0.025 4.348 4.320 0.004 0.000 0.242 288 A C 1.023 178.619 177.584 0.020 0.000 1.075 288 A CA -0.215 51.831 52.037 0.016 0.000 0.777 288 A CB 0.036 19.043 19.000 0.013 0.000 1.013 288 A HN 0.645 nan 8.150 nan 0.000 0.493 289 L N 2.043 123.278 121.223 0.020 0.000 2.127 289 L HA -0.136 4.206 4.340 0.004 0.000 0.211 289 L C 2.781 179.665 176.870 0.025 0.000 1.089 289 L CA 2.782 57.637 54.840 0.024 0.000 0.757 289 L CB -0.739 41.332 42.059 0.020 0.000 0.899 289 L HN 0.941 nan 8.230 nan 0.000 0.434 290 T N -4.017 110.547 114.554 0.017 0.000 3.129 290 T HA 0.011 4.364 4.350 0.004 0.000 0.251 290 T C 0.744 175.454 174.700 0.017 0.000 1.117 290 T CA -0.279 61.829 62.100 0.013 0.000 1.034 290 T CB -0.353 68.518 68.868 0.005 0.000 0.968 290 T HN 0.305 nan 8.240 nan 0.000 0.526 291 E N 1.284 121.499 120.200 0.024 0.000 2.313 291 E HA 0.344 4.696 4.350 0.004 0.000 0.276 291 E C -0.808 175.817 176.600 0.041 0.000 1.031 291 E CA -0.587 55.829 56.400 0.027 0.000 0.857 291 E CB 1.022 30.737 29.700 0.025 0.000 1.040 291 E HN 0.093 nan 8.360 nan 0.000 0.408 292 V N 6.096 126.033 119.914 0.039 0.000 2.488 292 V HA 0.113 4.235 4.120 0.004 0.000 0.277 292 V C 0.157 176.291 176.094 0.066 0.000 1.046 292 V CA -0.234 62.101 62.300 0.059 0.000 0.986 292 V CB 0.818 32.668 31.823 0.045 0.000 0.989 292 V HN 0.582 nan 8.190 nan 0.000 0.475 293 I N 7.109 127.736 120.570 0.096 0.000 2.355 293 I HA 0.408 4.580 4.170 0.004 0.000 0.288 293 I C -2.274 173.896 176.117 0.088 0.000 0.999 293 I CA -2.586 58.760 61.300 0.076 0.000 1.163 293 I CB 1.502 39.542 38.000 0.067 0.000 1.316 293 I HN 0.416 nan 8.210 nan 0.000 0.454 294 P HA 0.155 nan 4.420 nan 0.000 0.268 294 P C -0.368 176.946 177.300 0.022 0.000 1.205 294 P CA -0.412 62.721 63.100 0.055 0.000 0.771 294 P CB 0.639 32.359 31.700 0.034 0.000 0.858 295 L N 2.998 124.226 121.223 0.009 0.000 2.349 295 L HA 0.279 4.621 4.340 0.004 0.000 0.275 295 L C 1.054 177.894 176.870 -0.050 0.000 1.115 295 L CA 0.417 55.216 54.840 -0.068 0.000 0.820 295 L CB 0.365 42.344 42.059 -0.134 0.000 1.135 295 L HN 0.474 nan 8.230 nan 0.000 0.445 296 T N -0.690 113.826 114.554 -0.063 0.000 2.788 296 T HA 0.167 4.520 4.350 0.004 0.000 0.280 296 T C 0.921 175.589 174.700 -0.053 0.000 0.984 296 T CA -0.366 61.706 62.100 -0.047 0.000 0.972 296 T CB 0.586 69.427 68.868 -0.046 0.000 1.039 296 T HN 0.687 nan 8.240 nan 0.000 0.530 297 E N 0.028 120.204 120.200 -0.040 0.000 2.107 297 E HA -0.146 4.207 4.350 0.004 0.000 0.191 297 E C 1.820 178.391 176.600 -0.049 0.000 0.982 297 E CA 1.018 57.395 56.400 -0.039 0.000 0.809 297 E CB -0.017 29.666 29.700 -0.028 0.000 0.756 297 E HN 0.788 nan 8.360 nan 0.000 0.459 298 E N 0.328 120.498 120.200 -0.050 0.000 2.150 298 E HA -0.116 4.236 4.350 0.004 0.000 0.193 298 E C 1.784 178.339 176.600 -0.074 0.000 0.985 298 E CA 1.119 57.486 56.400 -0.055 0.000 0.814 298 E CB -0.090 29.581 29.700 -0.049 0.000 0.752 298 E HN 0.293 nan 8.360 nan 0.000 0.466 299 A N 1.101 123.868 122.820 -0.089 0.000 1.930 299 A HA -0.145 4.178 4.320 0.004 0.000 0.215 299 A C 1.904 179.399 177.584 -0.148 0.000 1.176 299 A CA 1.070 53.031 52.037 -0.127 0.000 0.632 299 A CB -0.229 18.684 19.000 -0.145 0.000 0.819 299 A HN 0.130 nan 8.150 nan 0.000 0.445 300 E N -0.094 120.034 120.200 -0.121 0.000 2.150 300 E HA -0.081 4.271 4.350 0.004 0.000 0.193 300 E C 1.847 178.393 176.600 -0.090 0.000 0.985 300 E CA 0.784 57.118 56.400 -0.111 0.000 0.814 300 E CB -0.217 29.441 29.700 -0.070 0.000 0.752 300 E HN 0.607 nan 8.360 nan 0.000 0.466 301 L N 0.718 121.895 121.223 -0.077 0.000 2.072 301 L HA -0.158 4.185 4.340 0.004 0.000 0.205 301 L C 2.646 179.470 176.870 -0.076 0.000 1.079 301 L CA 1.135 55.936 54.840 -0.065 0.000 0.752 301 L CB -0.278 41.748 42.059 -0.054 0.000 0.906 301 L HN 0.129 nan 8.230 nan 0.000 0.436 302 E N 0.715 120.861 120.200 -0.089 0.000 2.031 302 E HA -0.264 4.088 4.350 0.004 0.000 0.193 302 E C 2.383 178.916 176.600 -0.112 0.000 0.994 302 E CA 1.214 57.556 56.400 -0.097 0.000 0.800 302 E CB -0.102 29.536 29.700 -0.104 0.000 0.752 302 E HN 0.370 nan 8.360 nan 0.000 0.447 303 L N 0.243 121.384 121.223 -0.136 0.000 2.043 303 L HA -0.233 4.109 4.340 0.004 0.000 0.212 303 L C 2.477 179.283 176.870 -0.106 0.000 1.075 303 L CA 1.538 56.290 54.840 -0.146 0.000 0.752 303 L CB -0.394 41.547 42.059 -0.196 0.000 0.891 303 L HN 0.315 nan 8.230 nan 0.000 0.432 304 A N -0.802 121.965 122.820 -0.087 0.000 1.930 304 A HA -0.270 4.052 4.320 0.004 0.000 0.217 304 A C 2.149 179.690 177.584 -0.073 0.000 1.175 304 A CA 1.746 53.743 52.037 -0.066 0.000 0.627 304 A CB -0.469 18.500 19.000 -0.051 0.000 0.815 304 A HN 0.570 nan 8.150 nan 0.000 0.443 305 E N -0.069 120.084 120.200 -0.079 0.000 2.107 305 E HA -0.181 4.172 4.350 0.004 0.000 0.191 305 E C 1.592 178.130 176.600 -0.105 0.000 0.982 305 E CA 1.095 57.447 56.400 -0.080 0.000 0.809 305 E CB -0.082 29.574 29.700 -0.073 0.000 0.756 305 E HN 0.544 nan 8.360 nan 0.000 0.459 306 N N 0.677 119.306 118.700 -0.117 0.000 2.188 306 N HA -0.118 4.624 4.740 0.004 0.000 0.184 306 N C 1.645 177.056 175.510 -0.164 0.000 1.018 306 N CA 0.902 53.862 53.050 -0.149 0.000 0.858 306 N CB -0.194 38.206 38.487 -0.145 0.000 0.989 306 N HN 0.180 nan 8.380 nan 0.000 0.426 307 R N 0.448 120.874 120.500 -0.123 0.000 2.115 307 R HA -0.078 4.264 4.340 0.004 0.000 0.230 307 R C 1.774 178.002 176.300 -0.119 0.000 1.111 307 R CA 0.903 56.938 56.100 -0.108 0.000 0.976 307 R CB -0.037 30.225 30.300 -0.064 0.000 0.870 307 R HN 0.205 nan 8.270 nan 0.000 0.445 308 E N 1.002 121.136 120.200 -0.111 0.000 2.112 308 E HA -0.059 4.293 4.350 0.004 0.000 0.190 308 E C 1.734 178.253 176.600 -0.136 0.000 0.979 308 E CA 0.835 57.176 56.400 -0.099 0.000 0.814 308 E CB -0.005 29.651 29.700 -0.073 0.000 0.762 308 E HN 0.214 nan 8.360 nan 0.000 0.460 309 I N 0.289 120.750 120.570 -0.181 0.000 2.127 309 I HA -0.288 3.884 4.170 0.004 0.000 0.241 309 I C 2.071 177.947 176.117 -0.401 0.000 1.075 309 I CA 1.077 62.232 61.300 -0.242 0.000 1.334 309 I CB -0.295 37.552 38.000 -0.255 0.000 1.040 309 I HN 0.153 nan 8.210 nan 0.000 0.405 310 L N 0.372 121.297 121.223 -0.496 0.000 2.362 310 L HA -0.158 4.184 4.340 0.004 0.000 0.219 310 L C 2.296 179.007 176.870 -0.265 0.000 1.134 310 L CA 0.877 55.375 54.840 -0.571 0.000 0.807 310 L CB -0.586 41.208 42.059 -0.442 0.000 0.927 310 L HN 0.188 nan 8.230 nan 0.000 0.447 311 K N 0.269 120.570 120.400 -0.165 0.000 2.362 311 K HA -0.099 4.223 4.320 0.004 0.000 0.202 311 K C 0.185 176.766 176.600 -0.031 0.000 1.045 311 K CA 0.973 57.214 56.287 -0.076 0.000 0.936 311 K CB 0.076 32.545 32.500 -0.053 0.000 0.747 311 K HN 0.438 nan 8.250 nan 0.000 0.467 312 E N -0.400 119.784 120.200 -0.027 0.000 2.343 312 E HA 0.271 4.623 4.350 0.004 0.000 0.270 312 E C -2.697 173.975 176.600 0.119 0.000 0.895 312 E CA -2.455 53.970 56.400 0.041 0.000 0.767 312 E CB 2.047 31.774 29.700 0.045 0.000 1.248 312 E HN -0.181 nan 8.360 nan 0.000 0.440 313 P HA -0.029 nan 4.420 nan 0.000 0.268 313 P C -0.497 176.841 177.300 0.065 0.000 1.205 313 P CA -0.222 62.958 63.100 0.133 0.000 0.771 313 P CB 0.504 32.260 31.700 0.092 0.000 0.858 314 V N 4.998 124.836 119.914 -0.126 0.000 2.681 314 V HA -0.121 4.001 4.120 0.004 0.000 0.306 314 V C 0.547 176.555 176.094 -0.145 0.000 1.077 314 V CA 0.563 62.632 62.300 -0.385 0.000 1.224 314 V CB -0.621 30.739 31.823 -0.770 0.000 0.879 314 V HN 0.511 nan 8.190 nan 0.000 0.494 315 H N 4.425 123.402 119.070 -0.155 0.000 2.822 315 H HA 0.349 4.907 4.556 0.004 0.000 0.373 315 H C 1.303 176.495 175.328 -0.227 0.000 1.223 315 H CA 0.115 56.073 56.048 -0.149 0.000 1.436 315 H CB 0.451 30.164 29.762 -0.082 0.000 1.439 315 H HN 1.149 nan 8.280 nan 0.000 0.618 316 G N 0.827 109.511 108.800 -0.193 0.000 2.314 316 G HA2 -0.230 3.733 3.960 0.004 0.000 0.292 316 G HA3 -0.230 3.733 3.960 0.004 0.000 0.292 316 G C -0.514 174.125 174.900 -0.435 0.000 1.059 316 G CA 0.367 45.251 45.100 -0.359 0.000 0.982 316 G HN 0.425 nan 8.290 nan 0.000 0.505 317 V N 0.773 120.334 119.914 -0.589 0.000 2.357 317 V HA 0.620 4.742 4.120 0.004 0.000 0.281 317 V C -0.480 175.411 176.094 -0.338 0.000 1.015 317 V CA -0.951 61.160 62.300 -0.315 0.000 0.827 317 V CB 0.702 32.440 31.823 -0.142 0.000 1.018 317 V HN 0.343 nan 8.190 nan 0.000 0.432 318 Y N 2.166 122.516 120.300 0.083 0.000 2.570 318 Y HA 0.511 5.064 4.550 0.004 0.000 0.345 318 Y C -0.135 175.853 175.900 0.146 0.000 1.014 318 Y CA -1.486 56.687 58.100 0.122 0.000 1.063 318 Y CB 1.404 39.909 38.460 0.076 0.000 1.272 318 Y HN 0.616 nan 8.280 nan 0.000 0.477 319 Y N 1.709 122.166 120.300 0.262 0.000 2.497 319 Y HA 0.235 4.788 4.550 0.004 0.000 0.334 319 Y C -0.411 175.531 175.900 0.070 0.000 1.199 319 Y CA -0.017 58.148 58.100 0.108 0.000 1.425 319 Y CB 0.660 39.250 38.460 0.217 0.000 1.291 319 Y HN 0.664 nan 8.280 nan 0.000 0.562 320 D N 7.947 127.988 120.400 -0.600 0.000 2.389 320 D HA 0.312 4.955 4.640 0.004 0.000 0.256 320 D C -2.198 173.640 176.300 -0.770 0.000 1.239 320 D CA -2.609 51.044 54.000 -0.579 0.000 0.925 320 D CB 1.848 42.517 40.800 -0.218 0.000 1.145 320 D HN 0.261 nan 8.370 nan 0.000 0.542 321 P HA -0.212 nan 4.420 nan 0.000 0.218 321 P C 1.171 178.354 177.300 -0.194 0.000 1.150 321 P CA 1.388 64.211 63.100 -0.461 0.000 0.841 321 P CB 0.169 31.711 31.700 -0.264 0.000 0.784 322 S N -2.661 112.932 115.700 -0.177 0.000 2.555 322 S HA 0.009 4.481 4.470 0.004 0.000 0.230 322 S C 0.763 175.315 174.600 -0.080 0.000 0.978 322 S CA 0.441 58.584 58.200 -0.094 0.000 0.934 322 S CB -0.600 62.554 63.200 -0.077 0.000 0.766 322 S HN 0.130 nan 8.310 nan 0.000 0.533 323 K N 0.907 121.243 120.400 -0.107 0.000 2.211 323 K HA 0.442 4.764 4.320 0.004 0.000 0.237 323 K C -1.177 175.386 176.600 -0.062 0.000 1.002 323 K CA -0.911 55.330 56.287 -0.078 0.000 0.885 323 K CB 0.584 33.035 32.500 -0.082 0.000 1.136 323 K HN 0.078 nan 8.250 nan 0.000 0.448 324 D N 1.441 121.790 120.400 -0.085 0.000 2.255 324 D HA 0.212 4.854 4.640 0.004 0.000 0.249 324 D C -0.345 175.836 176.300 -0.198 0.000 1.078 324 D CA -0.208 53.719 54.000 -0.120 0.000 0.896 324 D CB 0.969 41.693 40.800 -0.126 0.000 1.194 324 D HN 0.184 nan 8.370 nan 0.000 0.429 325 L N 2.662 123.727 121.223 -0.263 0.000 2.276 325 L HA 0.410 4.753 4.340 0.004 0.000 0.286 325 L C 0.049 176.635 176.870 -0.473 0.000 1.061 325 L CA -0.423 54.163 54.840 -0.424 0.000 0.807 325 L CB 0.687 42.430 42.059 -0.526 0.000 1.177 325 L HN 0.160 nan 8.230 nan 0.000 0.429 326 I N 2.880 123.075 120.570 -0.625 0.000 2.530 326 I HA 0.623 4.796 4.170 0.004 0.000 0.297 326 I C -0.191 175.462 176.117 -0.773 0.000 1.011 326 I CA -0.455 60.411 61.300 -0.723 0.000 1.107 326 I CB 2.114 39.566 38.000 -0.915 0.000 1.285 326 I HN 0.594 nan 8.210 nan 0.000 0.436 327 A N 5.019 127.459 122.820 -0.633 0.000 2.343 327 A HA 0.709 5.031 4.320 0.004 0.000 0.308 327 A C -0.900 176.542 177.584 -0.237 0.000 1.092 327 A CA -0.484 51.260 52.037 -0.488 0.000 0.751 327 A CB 1.102 19.606 19.000 -0.828 0.000 1.203 327 A HN 0.738 nan 8.150 nan 0.000 0.452 328 E N 1.385 121.578 120.200 -0.013 0.000 2.199 328 E HA 0.641 4.993 4.350 0.004 0.000 0.269 328 E C -1.227 175.454 176.600 0.135 0.000 0.899 328 E CA -0.391 56.055 56.400 0.076 0.000 0.772 328 E CB 2.067 31.854 29.700 0.145 0.000 1.155 328 E HN 0.641 nan 8.360 nan 0.000 0.408 329 I N 2.445 123.114 120.570 0.165 0.000 2.569 329 I HA 0.285 4.458 4.170 0.004 0.000 0.296 329 I C -0.864 175.396 176.117 0.237 0.000 1.028 329 I CA -0.822 60.631 61.300 0.254 0.000 1.082 329 I CB 1.897 40.070 38.000 0.288 0.000 1.264 329 I HN 0.346 nan 8.210 nan 0.000 0.429 330 Q N 4.536 124.486 119.800 0.250 0.000 2.323 330 Q HA 0.353 4.695 4.340 0.004 0.000 0.271 330 Q C -0.802 175.260 176.000 0.103 0.000 1.048 330 Q CA -0.792 55.103 55.803 0.153 0.000 0.792 330 Q CB 2.438 31.220 28.738 0.074 0.000 1.280 330 Q HN 0.343 nan 8.270 nan 0.000 0.441 331 K N 1.887 122.243 120.400 -0.075 0.000 2.339 331 K HA 0.084 4.406 4.320 0.004 0.000 0.286 331 K C -0.091 176.245 176.600 -0.441 0.000 1.050 331 K CA 0.070 55.972 56.287 -0.642 0.000 0.956 331 K CB 0.684 32.709 32.500 -0.792 0.000 0.990 331 K HN 0.544 nan 8.250 nan 0.000 0.475 332 Q N 2.491 121.993 119.800 -0.496 0.000 2.219 332 Q HA 0.152 4.494 4.340 0.004 0.000 0.209 332 Q C 0.354 176.197 176.000 -0.263 0.000 0.854 332 Q CA 0.402 56.041 55.803 -0.274 0.000 0.960 332 Q CB 1.012 29.659 28.738 -0.151 0.000 1.116 332 Q HN 1.024 nan 8.270 nan 0.000 0.500 333 G N 1.745 110.326 108.800 -0.364 0.000 2.819 333 G HA2 -0.250 3.712 3.960 0.004 0.000 0.682 333 G HA3 -0.250 3.712 3.960 0.004 0.000 0.682 333 G C -0.317 174.485 174.900 -0.164 0.000 1.481 333 G CA -0.293 44.669 45.100 -0.229 0.000 0.904 333 G HN 0.216 nan 8.290 nan 0.000 0.563 334 Q N -1.845 117.901 119.800 -0.089 0.000 2.468 334 Q HA -0.187 4.156 4.340 0.004 0.000 0.289 334 Q C 1.636 177.631 176.000 -0.009 0.000 1.299 334 Q CA 2.442 58.222 55.803 -0.039 0.000 0.838 334 Q CB -1.953 26.763 28.738 -0.037 0.000 1.195 334 Q HN 2.925 nan 8.270 nan 0.000 0.456 335 G N 0.196 109.011 108.800 0.025 0.000 2.321 335 G HA2 -0.319 3.643 3.960 0.004 0.000 0.287 335 G HA3 -0.319 3.643 3.960 0.004 0.000 0.287 335 G C 0.028 175.049 174.900 0.202 0.000 1.018 335 G CA 0.837 46.050 45.100 0.188 0.000 0.855 335 G HN 0.355 nan 8.290 nan 0.000 0.507 336 Q N -1.284 118.484 119.800 -0.053 0.000 2.307 336 Q HA 0.560 4.902 4.340 0.004 0.000 0.262 336 Q C -0.842 175.034 176.000 -0.206 0.000 0.961 336 Q CA -0.309 55.490 55.803 -0.007 0.000 0.882 336 Q CB 1.406 30.114 28.738 -0.050 0.000 1.264 336 Q HN 0.428 nan 8.270 nan 0.000 0.446 337 W N 1.426 122.837 121.300 0.184 0.000 2.756 337 W HA 0.269 4.931 4.660 0.004 0.000 0.333 337 W C 0.033 176.694 176.519 0.236 0.000 1.025 337 W CA -0.598 56.872 57.345 0.209 0.000 1.246 337 W CB 1.338 30.954 29.460 0.259 0.000 1.358 337 W HN 0.395 nan 8.180 nan 0.000 0.444 338 T N 0.123 114.871 114.554 0.323 0.000 2.922 338 T HA 0.786 5.138 4.350 0.004 0.000 0.285 338 T C -0.850 174.028 174.700 0.297 0.000 1.005 338 T CA -0.414 61.825 62.100 0.232 0.000 1.061 338 T CB 1.467 70.403 68.868 0.114 0.000 1.007 338 T HN 0.419 nan 8.240 nan 0.000 0.502 339 Y N -0.837 119.537 120.300 0.125 0.000 2.597 339 Y HA 0.771 5.323 4.550 0.003 0.000 0.340 339 Y C -1.529 174.380 175.900 0.014 0.000 1.097 339 Y CA -1.509 56.632 58.100 0.068 0.000 1.037 339 Y CB 1.436 39.951 38.460 0.090 0.000 1.305 339 Y HN 0.592 nan 8.280 nan 0.000 0.463 340 Q N 2.280 122.166 119.800 0.143 0.000 2.359 340 Q HA 0.666 5.008 4.340 0.004 0.000 0.274 340 Q C -1.496 174.603 176.000 0.165 0.000 1.074 340 Q CA -0.596 55.255 55.803 0.080 0.000 0.810 340 Q CB 3.222 31.924 28.738 -0.061 0.000 1.342 340 Q HN 0.769 nan 8.270 nan 0.000 0.427 341 I N 3.125 123.775 120.570 0.134 0.000 2.404 341 I HA 0.650 4.822 4.170 0.004 0.000 0.293 341 I C -1.065 175.062 176.117 0.016 0.000 0.992 341 I CA -1.088 60.181 61.300 -0.052 0.000 1.149 341 I CB 0.920 38.871 38.000 -0.081 0.000 1.315 341 I HN 0.703 nan 8.210 nan 0.000 0.446 342 Y N 3.244 123.443 120.300 -0.167 0.000 2.677 342 Y HA 0.427 4.979 4.550 0.003 0.000 0.334 342 Y C -0.516 175.292 175.900 -0.154 0.000 1.196 342 Y CA -0.862 57.165 58.100 -0.121 0.000 1.059 342 Y CB 1.128 39.571 38.460 -0.028 0.000 1.315 342 Y HN 0.474 nan 8.280 nan 0.000 0.455 343 Q N 0.048 119.884 119.800 0.060 0.000 2.532 343 Q HA 0.258 4.601 4.340 0.004 0.000 0.247 343 Q C -0.671 175.417 176.000 0.146 0.000 0.872 343 Q CA 0.078 55.864 55.803 -0.029 0.000 0.963 343 Q CB 1.237 29.945 28.738 -0.051 0.000 1.159 343 Q HN 0.720 nan 8.270 nan 0.000 0.598 344 E N 2.920 123.240 120.200 0.200 0.000 2.175 344 E HA 0.239 4.591 4.350 0.004 0.000 0.278 344 E C -2.517 174.156 176.600 0.122 0.000 0.969 344 E CA -2.297 54.180 56.400 0.128 0.000 0.796 344 E CB 1.597 31.322 29.700 0.042 0.000 1.104 344 E HN 0.007 nan 8.360 nan 0.000 0.395 345 P HA -0.087 nan 4.420 nan 0.000 0.263 345 P C -0.281 176.825 177.300 -0.322 0.000 1.195 345 P CA 0.665 63.452 63.100 -0.523 0.000 0.762 345 P CB -0.054 31.323 31.700 -0.538 0.000 0.799 346 F N 0.480 120.243 119.950 -0.313 0.000 2.972 346 F HA -0.181 4.348 4.527 0.003 0.000 0.298 346 F C 0.445 176.158 175.800 -0.145 0.000 0.841 346 F CA 0.165 58.076 58.000 -0.148 0.000 1.302 346 F CB -1.683 37.231 39.000 -0.143 0.000 1.364 346 F HN 0.412 nan 8.300 nan 0.000 0.530 347 K N 0.664 121.112 120.400 0.079 0.000 3.333 347 K HA 0.159 4.481 4.320 0.004 0.000 0.173 347 K C -0.461 176.204 176.600 0.108 0.000 1.138 347 K CA -0.443 55.867 56.287 0.038 0.000 0.771 347 K CB 0.455 32.966 32.500 0.019 0.000 0.982 347 K HN 0.003 nan 8.250 nan 0.000 0.572 348 N N 1.524 120.307 118.700 0.139 0.000 2.492 348 N HA 0.043 4.785 4.740 0.004 0.000 0.262 348 N C 0.874 176.471 175.510 0.145 0.000 1.202 348 N CA 0.220 53.383 53.050 0.188 0.000 0.926 348 N CB 0.909 39.517 38.487 0.201 0.000 1.078 348 N HN 0.301 nan 8.380 nan 0.000 0.454 349 L N 0.666 121.978 121.223 0.149 0.000 2.477 349 L HA 0.156 4.499 4.340 0.004 0.000 0.220 349 L C 0.772 177.809 176.870 0.280 0.000 1.106 349 L CA 0.422 55.389 54.840 0.210 0.000 0.851 349 L CB 0.006 42.163 42.059 0.163 0.000 0.994 349 L HN 0.594 nan 8.230 nan 0.000 0.462 350 K N -0.225 120.305 120.400 0.217 0.000 2.639 350 K HA 0.384 4.706 4.320 0.004 0.000 0.279 350 K C -1.159 175.495 176.600 0.090 0.000 0.976 350 K CA -0.509 55.884 56.287 0.177 0.000 0.861 350 K CB 1.698 34.337 32.500 0.232 0.000 1.436 350 K HN -0.103 nan 8.250 nan 0.000 0.400 351 T N -0.696 113.851 114.554 -0.012 0.000 2.864 351 T HA 0.931 5.284 4.350 0.004 0.000 0.299 351 T C -0.044 174.422 174.700 -0.390 0.000 1.166 351 T CA -0.244 61.734 62.100 -0.203 0.000 1.007 351 T CB 1.839 70.683 68.868 -0.039 0.000 1.219 351 T HN 1.058 nan 8.240 nan 0.000 0.506 352 G N 0.421 108.758 108.800 -0.772 0.000 2.428 352 G HA2 0.607 4.569 3.960 0.004 0.000 0.304 352 G HA3 0.607 4.569 3.960 0.004 0.000 0.304 352 G C -2.277 172.359 174.900 -0.439 0.000 1.303 352 G CA -1.098 43.679 45.100 -0.538 0.000 0.825 352 G HN 0.820 nan 8.290 nan 0.000 0.484 353 K N -0.843 119.583 120.400 0.043 0.000 2.527 353 K HA 0.492 4.815 4.320 0.004 0.000 0.260 353 K C -1.991 174.873 176.600 0.439 0.000 0.937 353 K CA -0.804 55.636 56.287 0.256 0.000 0.826 353 K CB 3.089 35.688 32.500 0.165 0.000 1.359 353 K HN 0.564 nan 8.250 nan 0.000 0.434 354 Y N 0.833 121.355 120.300 0.370 0.000 2.446 354 Y HA 0.696 5.248 4.550 0.003 0.000 0.338 354 Y C -1.363 174.713 175.900 0.293 0.000 1.055 354 Y CA -0.543 57.735 58.100 0.296 0.000 1.101 354 Y CB 1.795 40.396 38.460 0.236 0.000 1.221 354 Y HN 0.724 nan 8.280 nan 0.000 0.460 355 A N 5.221 127.774 122.820 -0.445 0.000 2.486 355 A HA 0.706 5.028 4.320 0.004 0.000 0.300 355 A C -0.811 176.547 177.584 -0.378 0.000 1.048 355 A CA -1.106 50.798 52.037 -0.222 0.000 0.696 355 A CB 0.995 19.954 19.000 -0.068 0.000 1.278 355 A HN 0.996 nan 8.150 nan 0.000 0.405 363 N N 0.905 119.583 118.700 -0.037 0.000 3.106 363 N HA 0.371 5.113 4.740 0.004 0.000 0.253 363 N C -0.476 175.080 175.510 0.076 0.000 1.506 363 N CA -1.031 52.026 53.050 0.011 0.000 0.876 363 N CB 0.831 39.293 38.487 -0.042 0.000 1.452 363 N HN 0.346 nan 8.380 nan 0.000 0.542 364 D N 0.577 121.082 120.400 0.174 0.000 2.103 364 D HA -0.129 4.513 4.640 0.004 0.000 0.190 364 D C 1.991 178.339 176.300 0.081 0.000 0.997 364 D CA 1.400 55.624 54.000 0.373 0.000 0.833 364 D CB -0.458 40.578 40.800 0.393 0.000 0.961 364 D HN 0.344 nan 8.370 nan 0.000 0.447 365 V N 1.010 120.938 119.914 0.024 0.000 2.252 365 V HA -0.292 3.830 4.120 0.004 0.000 0.249 365 V C 2.454 178.415 176.094 -0.222 0.000 1.056 365 V CA 2.032 64.311 62.300 -0.035 0.000 1.022 365 V CB -0.563 31.271 31.823 0.018 0.000 0.641 365 V HN 0.214 nan 8.190 nan 0.000 0.445 366 K N -0.452 119.670 120.400 -0.464 0.000 2.057 366 K HA -0.253 4.069 4.320 0.004 0.000 0.207 366 K C 2.306 178.632 176.600 -0.457 0.000 1.049 366 K CA 1.845 57.613 56.287 -0.865 0.000 0.931 366 K CB -0.115 31.706 32.500 -1.133 0.000 0.714 366 K HN 0.536 nan 8.250 nan 0.000 0.440 367 Q N 0.655 120.265 119.800 -0.317 0.000 2.050 367 Q HA -0.124 4.218 4.340 0.004 0.000 0.202 367 Q C 2.189 177.736 176.000 -0.754 0.000 0.980 367 Q CA 1.493 57.108 55.803 -0.315 0.000 0.840 367 Q CB -0.112 28.577 28.738 -0.081 0.000 0.898 367 Q HN 0.326 nan 8.270 nan 0.000 0.424 368 L N 0.695 121.403 121.223 -0.859 0.000 2.043 368 L HA -0.230 4.112 4.340 0.004 0.000 0.212 368 L C 2.451 179.144 176.870 -0.296 0.000 1.075 368 L CA 2.040 56.428 54.840 -0.754 0.000 0.752 368 L CB -0.731 41.091 42.059 -0.394 0.000 0.891 368 L HN 0.521 nan 8.230 nan 0.000 0.432 369 T N -3.759 110.728 114.554 -0.112 0.000 2.821 369 T HA -0.194 4.158 4.350 0.004 0.000 0.267 369 T C 1.555 176.190 174.700 -0.108 0.000 1.046 369 T CA 1.207 63.368 62.100 0.102 0.000 1.139 369 T CB -0.385 68.566 68.868 0.138 0.000 0.871 369 T HN 0.439 nan 8.240 nan 0.000 0.454 370 E N 1.670 121.670 120.200 -0.333 0.000 2.106 370 E HA 0.029 4.381 4.350 0.004 0.000 0.192 370 E C 2.660 178.878 176.600 -0.636 0.000 0.984 370 E CA 0.900 57.039 56.400 -0.435 0.000 0.806 370 E CB -0.353 29.123 29.700 -0.373 0.000 0.750 370 E HN 0.685 nan 8.360 nan 0.000 0.458 371 A N 1.157 123.438 122.820 -0.899 0.000 1.902 371 A HA -0.141 4.181 4.320 0.004 0.000 0.217 371 A C 2.517 179.899 177.584 -0.337 0.000 1.181 371 A CA 1.125 52.723 52.037 -0.732 0.000 0.623 371 A CB -0.671 17.948 19.000 -0.636 0.000 0.818 371 A HN 0.115 nan 8.150 nan 0.000 0.443 372 V N 0.288 120.044 119.914 -0.265 0.000 2.407 372 V HA -0.315 3.807 4.120 0.004 0.000 0.248 372 V C 2.651 178.651 176.094 -0.156 0.000 1.055 372 V CA 2.232 64.333 62.300 -0.331 0.000 1.049 372 V CB -0.887 30.720 31.823 -0.360 0.000 0.662 372 V HN 0.659 nan 8.190 nan 0.000 0.455 373 Q N 0.120 119.820 119.800 -0.166 0.000 1.994 373 Q HA -0.220 4.122 4.340 0.004 0.000 0.198 373 Q C 2.378 178.404 176.000 0.044 0.000 0.976 373 Q CA 1.609 57.374 55.803 -0.063 0.000 0.828 373 Q CB -0.380 28.157 28.738 -0.335 0.000 0.894 373 Q HN 0.597 nan 8.270 nan 0.000 0.432 374 K N 1.408 121.775 120.400 -0.055 0.000 2.034 374 K HA -0.218 4.104 4.320 0.004 0.000 0.214 374 K C 2.027 178.607 176.600 -0.034 0.000 1.051 374 K CA 1.625 57.916 56.287 0.006 0.000 0.931 374 K CB -0.273 32.232 32.500 0.008 0.000 0.715 374 K HN 0.168 nan 8.250 nan 0.000 0.446 375 I N 1.047 121.537 120.570 -0.134 0.000 2.163 375 I HA -0.262 3.910 4.170 0.004 0.000 0.243 375 I C 2.266 178.354 176.117 -0.048 0.000 1.085 375 I CA 1.740 62.913 61.300 -0.211 0.000 1.347 375 I CB -0.576 37.289 38.000 -0.225 0.000 1.044 375 I HN 0.321 nan 8.210 nan 0.000 0.408 376 T N -0.013 114.606 114.554 0.109 0.000 2.788 376 T HA -0.154 4.198 4.350 0.004 0.000 0.268 376 T C 1.885 176.478 174.700 -0.179 0.000 1.044 376 T CA 1.927 63.992 62.100 -0.057 0.000 1.139 376 T CB -0.393 68.310 68.868 -0.275 0.000 0.867 376 T HN 0.382 nan 8.240 nan 0.000 0.454 377 T N 2.224 116.788 114.554 0.017 0.000 2.652 377 T HA -0.115 4.238 4.350 0.004 0.000 0.267 377 T C 1.953 176.674 174.700 0.035 0.000 1.039 377 T CA 1.307 63.504 62.100 0.161 0.000 1.153 377 T CB -0.326 68.730 68.868 0.312 0.000 0.863 377 T HN 0.540 nan 8.240 nan 0.000 0.428 378 E N 0.867 121.042 120.200 -0.042 0.000 2.058 378 E HA -0.149 4.204 4.350 0.004 0.000 0.194 378 E C 2.504 178.964 176.600 -0.233 0.000 0.997 378 E CA 1.267 57.533 56.400 -0.223 0.000 0.801 378 E CB -0.262 29.068 29.700 -0.616 0.000 0.746 378 E HN 0.346 nan 8.360 nan 0.000 0.450 379 S N 0.762 116.374 115.700 -0.147 0.000 2.365 379 S HA -0.185 4.287 4.470 0.004 0.000 0.225 379 S C 2.022 176.527 174.600 -0.157 0.000 1.039 379 S CA 1.153 59.350 58.200 -0.004 0.000 1.033 379 S CB -0.270 62.882 63.200 -0.080 0.000 0.887 379 S HN 0.202 nan 8.310 nan 0.000 0.447 380 I N 0.907 121.276 120.570 -0.334 0.000 2.286 380 I HA -0.123 4.050 4.170 0.004 0.000 0.248 380 I C 2.276 178.117 176.117 -0.460 0.000 1.115 380 I CA 0.832 61.819 61.300 -0.523 0.000 1.392 380 I CB -0.430 37.175 38.000 -0.660 0.000 1.065 380 I HN 0.221 nan 8.210 nan 0.000 0.418 381 V N 1.306 121.011 119.914 -0.348 0.000 2.270 381 V HA -0.255 3.868 4.120 0.004 0.000 0.245 381 V C 2.283 178.291 176.094 -0.143 0.000 1.043 381 V CA 1.921 64.098 62.300 -0.204 0.000 1.014 381 V CB -0.292 31.544 31.823 0.021 0.000 0.645 381 V HN 0.297 nan 8.190 nan 0.000 0.447 382 I N -1.386 118.969 120.570 -0.359 0.000 2.193 382 I HA -0.198 3.975 4.170 0.004 0.000 0.240 382 I C 2.028 177.777 176.117 -0.614 0.000 1.084 382 I CA 1.723 62.603 61.300 -0.701 0.000 1.365 382 I CB -0.302 36.708 38.000 -1.650 0.000 1.064 382 I HN 0.397 nan 8.210 nan 0.000 0.410 383 W N 0.319 121.411 121.300 -0.347 0.000 3.008 383 W HA 0.390 5.052 4.660 0.004 0.000 0.355 383 W C 1.287 177.282 176.519 -0.874 0.000 1.095 383 W CA 0.384 57.388 57.345 -0.569 0.000 1.738 383 W CB -0.257 28.712 29.460 -0.819 0.000 1.091 383 W HN 0.335 nan 8.180 nan 0.000 0.574 384 G N 2.396 110.642 108.800 -0.923 0.000 2.225 384 G HA2 -0.322 3.640 3.960 0.004 0.000 0.267 384 G HA3 -0.322 3.640 3.960 0.004 0.000 0.267 384 G C 0.037 174.784 174.900 -0.256 0.000 1.024 384 G CA 0.677 45.375 45.100 -0.670 0.000 0.784 384 G HN 0.259 nan 8.290 nan 0.000 0.507 385 K N -0.406 119.818 120.400 -0.295 0.000 2.508 385 K HA 0.617 4.939 4.320 0.004 0.000 0.260 385 K C 0.201 176.611 176.600 -0.317 0.000 0.949 385 K CA -0.301 55.868 56.287 -0.196 0.000 0.834 385 K CB 1.723 34.164 32.500 -0.097 0.000 1.365 385 K HN 0.231 nan 8.250 nan 0.000 0.437 386 T N -0.404 113.990 114.554 -0.267 0.000 2.907 386 T HA 0.531 4.883 4.350 0.004 0.000 0.284 386 T C -2.401 172.170 174.700 -0.215 0.000 1.004 386 T CA -1.733 60.198 62.100 -0.281 0.000 1.063 386 T CB 1.403 70.127 68.868 -0.241 0.000 0.992 386 T HN 0.270 nan 8.240 nan 0.000 0.483 387 P HA 0.410 nan 4.420 nan 0.000 0.285 387 P C -1.197 175.929 177.300 -0.290 0.000 1.280 387 P CA -0.969 61.906 63.100 -0.375 0.000 0.862 387 P CB 0.987 32.326 31.700 -0.602 0.000 1.153 388 K N 1.911 122.136 120.400 -0.292 0.000 2.276 388 K HA 0.368 4.690 4.320 0.004 0.000 0.285 388 K C -0.127 176.348 176.600 -0.208 0.000 1.062 388 K CA -0.255 55.934 56.287 -0.163 0.000 0.918 388 K CB -0.286 32.114 32.500 -0.166 0.000 1.055 388 K HN 0.346 nan 8.250 nan 0.000 0.477 389 F N 1.629 121.471 119.950 -0.179 0.000 2.375 389 F HA 0.241 4.770 4.527 0.003 0.000 0.333 389 F C 1.110 176.770 175.800 -0.233 0.000 1.104 389 F CA -0.277 57.609 58.000 -0.191 0.000 1.149 389 F CB 1.020 39.911 39.000 -0.182 0.000 1.190 389 F HN 0.091 nan 8.300 nan 0.000 0.533 390 K N 4.862 125.248 120.400 -0.023 0.000 2.414 390 K HA 0.381 4.704 4.320 0.004 0.000 0.251 390 K C -1.177 175.372 176.600 -0.084 0.000 1.037 390 K CA -0.313 55.923 56.287 -0.085 0.000 0.980 390 K CB 1.180 33.661 32.500 -0.032 0.000 1.280 390 K HN 0.528 nan 8.250 nan 0.000 0.451 391 L N 4.892 125.966 121.223 -0.248 0.000 2.265 391 L HA 0.249 4.591 4.340 0.004 0.000 0.288 391 L C -1.638 175.201 176.870 -0.052 0.000 1.058 391 L CA -1.865 52.825 54.840 -0.250 0.000 0.809 391 L CB 0.730 42.387 42.059 -0.671 0.000 1.179 391 L HN 0.235 nan 8.230 nan 0.000 0.429 392 P HA 0.176 nan 4.420 nan 0.000 0.226 392 P C -0.524 176.878 177.300 0.169 0.000 1.783 392 P CA 0.453 63.633 63.100 0.133 0.000 0.980 392 P CB 0.365 32.177 31.700 0.187 0.000 1.967 393 I N -1.133 119.537 120.570 0.167 0.000 2.984 393 I HA 0.245 4.417 4.170 0.004 0.000 0.303 393 I C -1.058 175.153 176.117 0.157 0.000 1.381 393 I CA -1.207 60.206 61.300 0.188 0.000 0.988 393 I CB 2.954 41.096 38.000 0.237 0.000 1.307 393 I HN -0.118 nan 8.210 nan 0.000 0.460 394 Q N 5.012 124.866 119.800 0.089 0.000 2.332 394 Q HA 0.083 4.425 4.340 0.004 0.000 0.263 394 Q C 0.611 176.477 176.000 -0.223 0.000 0.979 394 Q CA 0.107 55.901 55.803 -0.016 0.000 0.885 394 Q CB 1.459 30.209 28.738 0.021 0.000 1.218 394 Q HN 0.698 nan 8.270 nan 0.000 0.405 395 K N 3.094 123.149 120.400 -0.574 0.000 2.001 395 K HA -0.265 4.057 4.320 0.004 0.000 0.214 395 K C 1.234 177.465 176.600 -0.616 0.000 1.050 395 K CA 2.239 57.754 56.287 -1.287 0.000 0.934 395 K CB 0.117 31.960 32.500 -1.096 0.000 0.718 395 K HN 0.617 nan 8.250 nan 0.000 0.443 396 E N 0.071 120.109 120.200 -0.270 0.000 2.171 396 E HA -0.162 4.190 4.350 0.004 0.000 0.197 396 E C 1.921 178.500 176.600 -0.035 0.000 0.997 396 E CA 1.867 58.232 56.400 -0.059 0.000 0.810 396 E CB -0.449 29.311 29.700 0.099 0.000 0.738 396 E HN 0.395 nan 8.360 nan 0.000 0.467 397 T N 0.181 114.738 114.554 0.004 0.000 2.701 397 T HA -0.166 4.186 4.350 0.004 0.000 0.263 397 T C 1.322 176.110 174.700 0.146 0.000 1.040 397 T CA 1.151 63.338 62.100 0.144 0.000 1.147 397 T CB -0.458 68.531 68.868 0.201 0.000 0.865 397 T HN 0.411 nan 8.240 nan 0.000 0.426 398 W N 2.477 123.703 121.300 -0.124 0.000 2.317 398 W HA -0.183 4.478 4.660 0.003 0.000 0.318 398 W C 1.946 178.382 176.519 -0.140 0.000 1.227 398 W CA 1.691 58.954 57.345 -0.135 0.000 1.269 398 W CB -0.292 29.029 29.460 -0.231 0.000 1.155 398 W HN 0.427 nan 8.180 nan 0.000 0.484 399 E N -0.514 119.550 120.200 -0.227 0.000 2.160 399 E HA -0.211 4.141 4.350 0.004 0.000 0.195 399 E C 1.973 178.325 176.600 -0.413 0.000 0.991 399 E CA 2.072 58.191 56.400 -0.467 0.000 0.810 399 E CB -0.599 28.326 29.700 -1.291 0.000 0.742 399 E HN 0.247 nan 8.360 nan 0.000 0.466 400 T N -0.195 114.155 114.554 -0.339 0.000 2.812 400 T HA -0.112 4.240 4.350 0.004 0.000 0.264 400 T C 1.071 175.351 174.700 -0.701 0.000 1.042 400 T CA 1.150 62.971 62.100 -0.465 0.000 1.140 400 T CB -0.186 68.281 68.868 -0.668 0.000 0.870 400 T HN 0.372 nan 8.240 nan 0.000 0.445 401 W N 0.641 121.871 121.300 -0.118 0.000 3.103 401 W HA 0.295 4.957 4.660 0.003 0.000 0.325 401 W C 1.911 178.264 176.519 -0.276 0.000 1.170 401 W CA -1.353 55.900 57.345 -0.154 0.000 1.712 401 W CB -0.107 29.341 29.460 -0.021 0.000 1.068 401 W HN 0.324 nan 8.180 nan 0.000 0.592 402 W N 1.509 122.470 121.300 -0.565 0.000 2.374 402 W HA -0.179 4.483 4.660 0.003 0.000 0.288 402 W C 1.526 177.823 176.519 -0.371 0.000 1.218 402 W CA 2.059 58.903 57.345 -0.835 0.000 1.245 402 W CB -1.765 26.607 29.460 -1.813 0.000 1.126 402 W HN -0.038 nan 8.180 nan 0.000 0.545 403 T N -1.135 112.710 114.554 -1.183 0.000 3.007 403 T HA -0.172 4.180 4.350 0.004 0.000 0.270 403 T C 1.456 175.929 174.700 -0.379 0.000 1.107 403 T CA 1.560 63.047 62.100 -1.023 0.000 1.118 403 T CB -0.343 67.928 68.868 -0.996 0.000 0.889 403 T HN 0.030 nan 8.240 nan 0.000 0.506 404 E N 1.560 121.592 120.200 -0.280 0.000 2.077 404 E HA -0.077 4.275 4.350 0.004 0.000 0.193 404 E C 0.294 176.562 176.600 -0.552 0.000 0.989 404 E CA 1.210 57.364 56.400 -0.409 0.000 0.800 404 E CB -0.289 29.083 29.700 -0.546 0.000 0.746 404 E HN 0.859 nan 8.360 nan 0.000 0.452 405 Y N -1.714 118.589 120.300 0.005 0.000 2.734 405 Y HA 0.251 4.803 4.550 0.003 0.000 0.278 405 Y C -0.259 175.682 175.900 0.068 0.000 1.108 405 Y CA -0.778 57.327 58.100 0.008 0.000 1.211 405 Y CB -0.157 38.293 38.460 -0.017 0.000 1.182 405 Y HN 0.019 nan 8.280 nan 0.000 0.547 406 W N 2.757 124.038 121.300 -0.030 0.000 2.361 406 W HA 0.267 4.929 4.660 0.003 0.000 0.309 406 W C -0.075 176.411 176.519 -0.055 0.000 1.122 406 W CA -0.063 57.284 57.345 0.003 0.000 1.208 406 W CB 1.290 30.765 29.460 0.024 0.000 1.246 406 W HN 0.318 nan 8.180 nan 0.000 0.490 407 Q N 3.245 122.866 119.800 -0.299 0.000 2.214 407 Q HA 0.184 4.526 4.340 0.004 0.000 0.229 407 Q C 0.842 176.618 176.000 -0.373 0.000 0.835 407 Q CA -0.206 55.452 55.803 -0.242 0.000 0.953 407 Q CB 1.367 29.973 28.738 -0.221 0.000 1.131 407 Q HN 0.421 nan 8.270 nan 0.000 0.501 408 A N 0.237 122.617 122.820 -0.732 0.000 2.292 408 A HA 0.191 4.513 4.320 0.004 0.000 0.265 408 A C 0.905 178.223 177.584 -0.442 0.000 1.133 408 A CA 0.236 51.728 52.037 -0.908 0.000 0.807 408 A CB 0.402 18.287 19.000 -1.858 0.000 1.102 408 A HN 0.065 nan 8.150 nan 0.000 0.502 409 T N -0.580 113.599 114.554 -0.624 0.000 3.023 409 T HA 0.234 4.586 4.350 0.004 0.000 0.253 409 T C 0.123 174.890 174.700 0.113 0.000 1.038 409 T CA 0.103 62.109 62.100 -0.156 0.000 0.962 409 T CB -0.263 68.534 68.868 -0.120 0.000 1.018 409 T HN 0.591 nan 8.240 nan 0.000 0.521 410 W N 0.636 122.186 121.300 0.415 0.000 2.804 410 W HA 0.731 5.393 4.660 0.003 0.000 0.352 410 W C -1.280 175.534 176.519 0.492 0.000 1.153 410 W CA -1.561 56.028 57.345 0.406 0.000 1.119 410 W CB 0.632 30.339 29.460 0.412 0.000 1.448 410 W HN -0.178 nan 8.180 nan 0.000 0.600 411 I N 2.380 123.406 120.570 0.760 0.000 2.512 411 I HA 0.245 4.417 4.170 0.004 0.000 0.287 411 I C -2.185 174.003 176.117 0.118 0.000 1.069 411 I CA -2.239 59.290 61.300 0.382 0.000 1.056 411 I CB 2.128 40.098 38.000 -0.051 0.000 1.229 411 I HN -0.030 nan 8.210 nan 0.000 0.429 412 P HA 0.257 nan 4.420 nan 0.000 0.277 412 P C -0.871 176.235 177.300 -0.323 0.000 1.271 412 P CA -0.403 62.673 63.100 -0.039 0.000 0.795 412 P CB 0.966 32.758 31.700 0.154 0.000 1.101 413 E N -0.071 120.001 120.200 -0.213 0.000 2.343 413 E HA 0.325 4.677 4.350 0.004 0.000 0.269 413 E C -0.522 175.946 176.600 -0.220 0.000 1.047 413 E CA 0.187 56.377 56.400 -0.350 0.000 0.874 413 E CB 0.533 30.119 29.700 -0.189 0.000 1.033 413 E HN 0.482 nan 8.360 nan 0.000 0.409 414 W N 0.281 121.418 121.300 -0.272 0.000 3.213 414 W HA 0.502 5.164 4.660 0.005 0.000 0.318 414 W C -0.923 175.218 176.519 -0.630 0.000 1.248 414 W CA -1.073 55.992 57.345 -0.466 0.000 1.187 414 W CB 0.057 29.073 29.460 -0.740 0.000 1.403 414 W HN 0.484 nan 8.180 nan 0.000 0.556 415 E N 0.604 120.551 120.200 -0.420 0.000 2.433 415 E HA 0.786 5.139 4.350 0.004 0.000 0.273 415 E C -1.775 174.305 176.600 -0.866 0.000 0.950 415 E CA -1.132 54.950 56.400 -0.530 0.000 0.796 415 E CB 2.538 32.134 29.700 -0.173 0.000 1.330 415 E HN 0.250 nan 8.360 nan 0.000 0.455 416 F N 0.764 120.670 119.950 -0.073 0.000 2.467 416 F HA 0.386 4.915 4.527 0.004 0.000 0.336 416 F C 0.076 175.855 175.800 -0.035 0.000 1.123 416 F CA -1.179 56.761 58.000 -0.099 0.000 0.964 416 F CB 2.017 40.949 39.000 -0.114 0.000 1.136 416 F HN 0.390 nan 8.300 nan 0.000 0.447 417 V N 0.748 120.721 119.914 0.098 0.000 2.539 417 V HA 0.536 4.658 4.120 0.004 0.000 0.292 417 V C -0.152 175.999 176.094 0.095 0.000 1.045 417 V CA -0.394 61.956 62.300 0.082 0.000 0.945 417 V CB 1.809 33.665 31.823 0.055 0.000 0.993 417 V HN 0.867 nan 8.190 nan 0.000 0.464 418 N N 1.980 120.727 118.700 0.079 0.000 2.170 418 N HA 0.160 4.903 4.740 0.004 0.000 0.222 418 N C 0.018 175.559 175.510 0.053 0.000 1.218 418 N CA 0.046 53.137 53.050 0.069 0.000 0.889 418 N CB 1.020 39.546 38.487 0.065 0.000 1.083 418 N HN 0.775 nan 8.380 nan 0.000 0.520 419 T N 2.689 117.273 114.554 0.050 0.000 2.767 419 T HA 0.378 4.730 4.350 0.004 0.000 0.284 419 T C -2.349 172.370 174.700 0.033 0.000 0.973 419 T CA -0.995 61.129 62.100 0.039 0.000 0.996 419 T CB 1.864 70.757 68.868 0.041 0.000 0.927 419 T HN -0.030 nan 8.240 nan 0.000 0.456 420 P HA 0.144 nan 4.420 nan 0.000 0.265 420 P C -2.456 174.839 177.300 -0.009 0.000 1.187 420 P CA -0.991 62.108 63.100 -0.002 0.000 0.766 420 P CB -0.072 31.616 31.700 -0.020 0.000 0.820 421 P HA 0.121 nan 4.420 nan 0.000 0.286 421 P C 0.249 177.486 177.300 -0.104 0.000 1.321 421 P CA -0.044 63.042 63.100 -0.022 0.000 0.790 421 P CB 0.667 32.361 31.700 -0.009 0.000 0.897 422 L N 3.345 124.499 121.223 -0.115 0.000 2.313 422 L HA 0.016 4.358 4.340 0.004 0.000 0.214 422 L C 1.685 178.257 176.870 -0.496 0.000 1.119 422 L CA 0.659 55.352 54.840 -0.245 0.000 0.809 422 L CB -0.182 41.788 42.059 -0.148 0.000 0.933 422 L HN 0.203 nan 8.230 nan 0.000 0.449 423 V N 1.771 121.489 119.914 -0.326 0.000 2.812 423 V HA 0.069 4.191 4.120 0.004 0.000 0.344 423 V C 1.444 177.388 176.094 -0.250 0.000 1.244 423 V CA -0.075 61.977 62.300 -0.414 0.000 1.447 423 V CB -0.367 31.395 31.823 -0.103 0.000 1.534 423 V HN 0.447 nan 8.190 nan 0.000 0.590 424 K N 0.819 121.039 120.400 -0.301 0.000 2.323 424 K HA 0.111 4.433 4.320 0.004 0.000 0.197 424 K C 1.416 177.902 176.600 -0.190 0.000 1.043 424 K CA 0.906 57.091 56.287 -0.170 0.000 0.997 424 K CB 0.033 32.442 32.500 -0.151 0.000 0.807 424 K HN 0.620 nan 8.250 nan 0.000 0.497 425 L N -3.502 117.517 121.223 -0.339 0.000 2.554 425 L HA 0.381 4.724 4.340 0.004 0.000 0.225 425 L C 1.308 178.087 176.870 -0.151 0.000 1.104 425 L CA -0.572 54.118 54.840 -0.251 0.000 0.866 425 L CB -0.265 41.618 42.059 -0.292 0.000 1.047 425 L HN 0.003 nan 8.230 nan 0.000 0.468 426 W N -0.571 120.479 121.300 -0.417 0.000 2.630 426 W HA 0.259 4.922 4.660 0.005 0.000 0.275 426 W C 1.162 177.211 176.519 -0.783 0.000 1.192 426 W CA -0.367 56.507 57.345 -0.784 0.000 1.410 426 W CB -0.403 28.136 29.460 -1.535 0.000 1.075 426 W HN -0.034 nan 8.180 nan 0.000 0.581 427 Y N 0.000 120.095 120.300 -0.342 0.000 2.660 427 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 427 Y CA 0.000 58.066 58.100 -0.056 0.000 1.940 427 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758