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 3lal_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK 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 ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQL 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 0.000 176.150 176.117 0.055 0.000 1.063 5 I CA 0.000 61.332 61.300 0.054 0.000 1.566 5 I CB 0.000 38.040 38.000 0.067 0.000 1.214 6 E N 3.522 123.754 120.200 0.053 0.000 2.200 6 E HA 0.436 4.785 4.350 -0.001 0.000 0.283 6 E C -0.263 176.374 176.600 0.063 0.000 1.015 6 E CA -0.278 56.154 56.400 0.053 0.000 0.819 6 E CB 1.167 30.893 29.700 0.044 0.000 1.081 6 E HN 0.575 nan 8.360 nan 0.000 0.397 7 T N 0.634 115.229 114.554 0.067 0.000 2.828 7 T HA 0.396 4.746 4.350 -0.001 0.000 0.290 7 T C 0.002 174.749 174.700 0.078 0.000 1.019 7 T CA -0.874 61.273 62.100 0.078 0.000 1.031 7 T CB 0.999 69.914 68.868 0.078 0.000 1.001 7 T HN 0.186 nan 8.240 nan 0.000 0.531 8 V N 3.919 123.886 119.914 0.090 0.000 2.370 8 V HA 0.365 4.485 4.120 -0.001 0.000 0.283 8 V C -2.161 173.986 176.094 0.089 0.000 1.023 8 V CA -2.000 60.365 62.300 0.108 0.000 0.857 8 V CB 0.892 32.813 31.823 0.164 0.000 0.985 8 V HN 0.843 nan 8.190 nan 0.000 0.443 9 P HA 0.127 nan 4.420 nan 0.000 0.265 9 P C -0.840 176.492 177.300 0.054 0.000 1.193 9 P CA 0.178 63.325 63.100 0.077 0.000 0.765 9 P CB 0.499 32.254 31.700 0.091 0.000 0.823 10 V N 4.047 123.923 119.914 -0.063 0.000 2.483 10 V HA 0.340 4.459 4.120 -0.001 0.000 0.297 10 V C 0.133 176.218 176.094 -0.014 0.000 1.027 10 V CA -0.635 61.471 62.300 -0.323 0.000 0.855 10 V CB 1.711 32.944 31.823 -0.983 0.000 0.995 10 V HN 0.418 nan 8.190 nan 0.000 0.424 11 K N 4.929 125.376 120.400 0.078 0.000 2.213 11 K HA 0.574 4.894 4.320 -0.001 0.000 0.270 11 K C -0.402 176.289 176.600 0.152 0.000 1.002 11 K CA -0.606 55.769 56.287 0.146 0.000 0.868 11 K CB 1.331 33.912 32.500 0.135 0.000 1.093 11 K HN 0.599 nan 8.250 nan 0.000 0.454 12 L N 3.284 124.583 121.223 0.125 0.000 2.479 12 L HA 0.034 4.374 4.340 -0.001 0.000 0.270 12 L C 0.753 177.651 176.870 0.046 0.000 1.236 12 L CA 0.314 55.175 54.840 0.035 0.000 0.823 12 L CB 0.273 42.230 42.059 -0.170 0.000 1.098 12 L HN 0.543 nan 8.230 nan 0.000 0.500 13 K N 2.457 122.875 120.400 0.030 0.000 2.350 13 K HA 0.184 4.503 4.320 -0.001 0.000 0.279 13 K C -2.159 174.450 176.600 0.016 0.000 1.027 13 K CA -1.490 54.812 56.287 0.024 0.000 0.969 13 K CB 0.109 32.617 32.500 0.013 0.000 0.954 13 K HN 0.322 nan 8.250 nan 0.000 0.474 14 P HA -0.108 nan 4.420 nan 0.000 0.268 14 P C 0.834 178.147 177.300 0.021 0.000 1.208 14 P CA 0.580 63.695 63.100 0.024 0.000 0.777 14 P CB 0.725 32.439 31.700 0.024 0.000 0.875 15 G N 2.250 111.066 108.800 0.027 0.000 5.426 15 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.297 15 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.297 15 G C 0.396 175.314 174.900 0.030 0.000 1.422 15 G CA 0.617 45.734 45.100 0.028 0.000 0.938 15 G HN 0.831 nan 8.290 nan 0.000 0.754 16 M N 1.258 120.870 119.600 0.021 0.000 2.252 16 M HA 0.609 5.088 4.480 -0.001 0.000 0.333 16 M C -0.147 176.157 176.300 0.008 0.000 1.111 16 M CA 0.365 55.677 55.300 0.021 0.000 1.140 16 M CB 0.587 33.197 32.600 0.017 0.000 1.538 16 M HN 0.286 nan 8.290 nan 0.000 0.448 17 D N 1.320 121.740 120.400 0.034 0.000 2.440 17 D HA 0.612 5.252 4.640 -0.001 0.000 0.258 17 D C 0.094 176.383 176.300 -0.018 0.000 1.092 17 D CA -0.055 53.984 54.000 0.066 0.000 1.016 17 D CB 1.653 42.560 40.800 0.179 0.000 1.141 17 D HN 0.817 nan 8.370 nan 0.000 0.552 18 G N -0.018 108.743 108.800 -0.065 0.000 2.683 18 G HA2 0.296 4.255 3.960 -0.001 0.000 0.260 18 G HA3 0.296 4.255 3.960 -0.001 0.000 0.260 18 G C -2.224 172.706 174.900 0.050 0.000 1.238 18 G CA -0.689 44.219 45.100 -0.319 0.000 0.934 18 G HN 0.411 nan 8.290 nan 0.000 0.534 19 P HA 0.267 nan 4.420 nan 0.000 0.275 19 P C -0.927 176.528 177.300 0.258 0.000 1.227 19 P CA -0.090 63.106 63.100 0.160 0.000 0.781 19 P CB 1.094 32.885 31.700 0.150 0.000 0.906 20 K N 1.432 121.940 120.400 0.180 0.000 3.350 20 K HA 0.276 4.595 4.320 -0.001 0.000 0.181 20 K C -0.719 175.924 176.600 0.072 0.000 1.064 20 K CA -0.421 55.946 56.287 0.134 0.000 0.839 20 K CB 0.967 33.528 32.500 0.102 0.000 0.819 20 K HN 0.177 nan 8.250 nan 0.000 0.523 21 V N 1.619 121.582 119.914 0.083 0.000 2.498 21 V HA 0.166 4.285 4.120 -0.001 0.000 0.279 21 V C 0.562 176.634 176.094 -0.038 0.000 1.048 21 V CA -0.616 61.708 62.300 0.040 0.000 0.967 21 V CB 1.171 33.068 31.823 0.123 0.000 0.988 21 V HN 0.342 nan 8.190 nan 0.000 0.473 22 K N 2.946 123.247 120.400 -0.165 0.000 2.258 22 K HA 0.197 4.516 4.320 -0.001 0.000 0.264 22 K C -0.003 176.408 176.600 -0.316 0.000 1.007 22 K CA -0.499 55.652 56.287 -0.227 0.000 0.941 22 K CB 0.754 33.087 32.500 -0.278 0.000 0.966 22 K HN 0.714 nan 8.250 nan 0.000 0.480 23 Q N 3.292 122.983 119.800 -0.182 0.000 2.288 23 Q HA 0.069 4.408 4.340 -0.001 0.000 0.254 23 Q C -1.134 174.806 176.000 -0.100 0.000 0.932 23 Q CA -0.048 55.708 55.803 -0.080 0.000 0.902 23 Q CB 0.568 29.288 28.738 -0.029 0.000 1.203 23 Q HN 0.421 nan 8.270 nan 0.000 0.415 24 W N 5.192 126.495 121.300 0.006 0.000 2.202 24 W HA 0.244 4.904 4.660 -0.001 0.000 0.332 24 W C -1.865 174.668 176.519 0.024 0.000 1.263 24 W CA -1.586 55.808 57.345 0.082 0.000 1.223 24 W CB 0.742 30.364 29.460 0.270 0.000 1.128 24 W HN 0.585 nan 8.180 nan 0.000 0.573 25 P HA 0.155 nan 4.420 nan 0.000 0.271 25 P C -0.646 176.704 177.300 0.083 0.000 1.216 25 P CA 0.456 63.610 63.100 0.091 0.000 0.771 25 P CB 1.026 32.754 31.700 0.046 0.000 0.864 26 L N 2.023 123.257 121.223 0.018 0.000 2.319 26 L HA 0.461 4.800 4.340 -0.001 0.000 0.267 26 L C 1.287 178.111 176.870 -0.076 0.000 1.011 26 L CA -0.880 53.943 54.840 -0.029 0.000 0.818 26 L CB 1.931 43.964 42.059 -0.044 0.000 1.316 26 L HN 0.371 nan 8.230 nan 0.000 0.432 27 T N -3.359 111.125 114.554 -0.117 0.000 2.813 27 T HA 0.048 4.398 4.350 -0.001 0.000 0.297 27 T C 0.878 175.505 174.700 -0.122 0.000 1.036 27 T CA -0.419 61.613 62.100 -0.113 0.000 1.044 27 T CB 1.356 70.153 68.868 -0.118 0.000 0.993 27 T HN 0.789 nan 8.240 nan 0.000 0.535 28 E N 0.677 120.820 120.200 -0.095 0.000 2.085 28 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 28 E C 1.983 178.501 176.600 -0.137 0.000 0.994 28 E CA 1.748 58.092 56.400 -0.093 0.000 0.801 28 E CB -0.099 29.566 29.700 -0.060 0.000 0.743 28 E HN 0.926 nan 8.360 nan 0.000 0.453 29 E N 0.432 120.543 120.200 -0.148 0.000 2.150 29 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 29 E C 1.934 178.250 176.600 -0.474 0.000 0.985 29 E CA 0.958 57.236 56.400 -0.204 0.000 0.814 29 E CB -0.112 29.541 29.700 -0.079 0.000 0.752 29 E HN 0.152 nan 8.360 nan 0.000 0.466 30 K N 0.632 120.730 120.400 -0.504 0.000 2.116 30 K HA 0.036 4.356 4.320 -0.001 0.000 0.203 30 K C 2.236 178.582 176.600 -0.423 0.000 1.052 30 K CA 0.976 56.856 56.287 -0.678 0.000 0.952 30 K CB -0.068 32.145 32.500 -0.478 0.000 0.729 30 K HN 0.152 nan 8.250 nan 0.000 0.446 31 I N 1.687 122.100 120.570 -0.262 0.000 2.127 31 I HA -0.342 3.828 4.170 -0.001 0.000 0.241 31 I C 2.175 178.193 176.117 -0.165 0.000 1.075 31 I CA 1.551 62.752 61.300 -0.165 0.000 1.334 31 I CB -0.273 37.661 38.000 -0.109 0.000 1.040 31 I HN 0.136 nan 8.210 nan 0.000 0.405 32 K N 0.840 121.131 120.400 -0.181 0.000 2.063 32 K HA -0.178 4.142 4.320 -0.001 0.000 0.208 32 K C 2.256 178.753 176.600 -0.173 0.000 1.048 32 K CA 1.599 57.800 56.287 -0.144 0.000 0.928 32 K CB -0.327 32.101 32.500 -0.120 0.000 0.713 32 K HN 0.341 nan 8.250 nan 0.000 0.442 33 A N 1.249 123.876 122.820 -0.321 0.000 1.940 33 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 33 A C 2.088 179.563 177.584 -0.180 0.000 1.176 33 A CA 1.320 53.163 52.037 -0.323 0.000 0.631 33 A CB -0.549 17.971 19.000 -0.800 0.000 0.814 33 A HN 0.173 nan 8.150 nan 0.000 0.446 34 L N -0.919 120.194 121.223 -0.183 0.000 2.109 34 L HA -0.101 4.238 4.340 -0.001 0.000 0.207 34 L C 2.505 179.354 176.870 -0.035 0.000 1.086 34 L CA 0.635 55.419 54.840 -0.093 0.000 0.760 34 L CB -0.431 41.581 42.059 -0.079 0.000 0.910 34 L HN 0.236 nan 8.230 nan 0.000 0.437 35 V N 0.076 119.971 119.914 -0.032 0.000 2.261 35 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 35 V C 2.379 178.468 176.094 -0.008 0.000 1.047 35 V CA 1.875 64.179 62.300 0.007 0.000 1.015 35 V CB -0.461 31.361 31.823 -0.002 0.000 0.642 35 V HN 0.453 nan 8.190 nan 0.000 0.446 36 E N -0.050 120.135 120.200 -0.026 0.000 2.033 36 E HA -0.260 4.090 4.350 -0.001 0.000 0.199 36 E C 2.186 178.769 176.600 -0.028 0.000 1.011 36 E CA 1.995 58.383 56.400 -0.019 0.000 0.815 36 E CB -0.313 29.379 29.700 -0.013 0.000 0.755 36 E HN 0.537 nan 8.360 nan 0.000 0.451 37 I N 0.738 121.289 120.570 -0.033 0.000 2.151 37 I HA -0.350 3.819 4.170 -0.001 0.000 0.243 37 I C 2.534 178.604 176.117 -0.079 0.000 1.080 37 I CA 0.949 62.224 61.300 -0.042 0.000 1.339 37 I CB -0.356 37.624 38.000 -0.033 0.000 1.039 37 I HN 0.287 nan 8.210 nan 0.000 0.409 38 C N -0.020 119.219 119.300 -0.101 0.000 2.467 38 C HA -0.079 4.380 4.460 -0.001 0.000 0.279 38 C C 2.972 177.829 174.990 -0.222 0.000 1.347 38 C CA 1.006 59.881 59.018 -0.239 0.000 1.748 38 C CB -0.901 26.647 27.740 -0.320 0.000 1.977 38 C HN 0.500 nan 8.230 nan 0.000 0.501 39 T N 0.555 115.065 114.554 -0.073 0.000 2.788 39 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 39 T C 1.725 176.403 174.700 -0.038 0.000 1.044 39 T CA 1.671 63.761 62.100 -0.017 0.000 1.139 39 T CB -0.197 68.677 68.868 0.010 0.000 0.867 39 T HN 0.507 nan 8.240 nan 0.000 0.454 40 E N 0.949 121.117 120.200 -0.053 0.000 2.072 40 E HA 0.092 4.441 4.350 -0.001 0.000 0.190 40 E C 2.067 178.628 176.600 -0.064 0.000 0.982 40 E CA 0.971 57.342 56.400 -0.049 0.000 0.803 40 E CB -0.251 29.420 29.700 -0.049 0.000 0.755 40 E HN 0.466 nan 8.360 nan 0.000 0.453 41 M N 0.042 119.582 119.600 -0.099 0.000 2.374 41 M HA -0.099 4.381 4.480 -0.001 0.000 0.264 41 M C 2.162 178.409 176.300 -0.087 0.000 1.067 41 M CA 1.268 56.507 55.300 -0.101 0.000 1.103 41 M CB -0.086 32.430 32.600 -0.140 0.000 1.402 41 M HN 0.141 nan 8.290 nan 0.000 0.444 42 E N 0.978 121.117 120.200 -0.101 0.000 2.076 42 E HA -0.147 4.202 4.350 -0.001 0.000 0.190 42 E C 1.766 178.367 176.600 0.001 0.000 0.979 42 E CA 0.875 57.249 56.400 -0.043 0.000 0.807 42 E CB 0.204 29.908 29.700 0.007 0.000 0.761 42 E HN 0.413 nan 8.360 nan 0.000 0.454 43 K N 0.532 120.930 120.400 -0.002 0.000 2.063 43 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 43 K C 1.814 178.425 176.600 0.020 0.000 1.048 43 K CA 1.789 58.082 56.287 0.010 0.000 0.928 43 K CB -0.037 32.465 32.500 0.003 0.000 0.713 43 K HN 0.181 nan 8.250 nan 0.000 0.442 44 E N -0.699 119.511 120.200 0.016 0.000 2.502 44 E HA 0.012 4.361 4.350 -0.001 0.000 0.194 44 E C 0.707 177.354 176.600 0.079 0.000 1.062 44 E CA 0.298 56.726 56.400 0.047 0.000 0.867 44 E CB 0.339 30.058 29.700 0.031 0.000 0.888 44 E HN 0.503 nan 8.360 nan 0.000 0.510 45 G N 1.794 110.626 108.800 0.053 0.000 2.148 45 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.254 45 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.254 45 G C 0.842 175.791 174.900 0.082 0.000 0.981 45 G CA 0.767 45.905 45.100 0.064 0.000 0.670 45 G HN 0.284 nan 8.290 nan 0.000 0.528 46 K N -0.412 120.032 120.400 0.074 0.000 2.167 46 K HA 0.279 4.598 4.320 -0.001 0.000 0.203 46 K C 1.529 178.119 176.600 -0.018 0.000 1.052 46 K CA 1.340 57.689 56.287 0.104 0.000 0.956 46 K CB 0.182 32.762 32.500 0.133 0.000 0.735 46 K HN 0.804 nan 8.250 nan 0.000 0.451 47 I N -2.533 117.969 120.570 -0.113 0.000 2.892 47 I HA 0.417 4.586 4.170 -0.001 0.000 0.306 47 I C -1.065 175.043 176.117 -0.014 0.000 1.078 47 I CA -0.945 60.257 61.300 -0.164 0.000 1.032 47 I CB 2.510 40.295 38.000 -0.358 0.000 1.229 47 I HN -0.268 nan 8.210 nan 0.000 0.435 48 S N 2.146 117.879 115.700 0.054 0.000 2.549 48 S HA 0.454 4.924 4.470 -0.001 0.000 0.280 48 S C -0.760 173.899 174.600 0.099 0.000 1.109 48 S CA -1.045 57.212 58.200 0.094 0.000 0.905 48 S CB 1.819 65.041 63.200 0.036 0.000 1.081 48 S HN 0.527 nan 8.310 nan 0.000 0.477 49 K N 2.003 122.415 120.400 0.021 0.000 2.436 49 K HA 0.287 4.607 4.320 -0.001 0.000 0.275 49 K C -0.012 176.483 176.600 -0.175 0.000 0.999 49 K CA 0.174 56.320 56.287 -0.234 0.000 0.980 49 K CB 0.164 32.507 32.500 -0.261 0.000 0.919 49 K HN 0.663 nan 8.250 nan 0.000 0.484 50 I N -1.932 118.502 120.570 -0.228 0.000 3.002 50 I HA 0.577 4.747 4.170 -0.001 0.000 0.310 50 I C 0.258 176.283 176.117 -0.153 0.000 1.087 50 I CA -1.091 60.116 61.300 -0.155 0.000 1.017 50 I CB 1.898 39.817 38.000 -0.134 0.000 1.226 50 I HN 0.533 nan 8.210 nan 0.000 0.443 51 G N 1.391 110.121 108.800 -0.117 0.000 2.557 51 G HA2 0.508 4.467 3.960 -0.001 0.000 0.292 51 G HA3 0.508 4.467 3.960 -0.001 0.000 0.292 51 G C -1.821 173.013 174.900 -0.111 0.000 1.237 51 G CA -1.216 43.819 45.100 -0.109 0.000 0.978 51 G HN 0.622 nan 8.290 nan 0.000 0.498 52 P HA -0.023 nan 4.420 nan 0.000 0.233 52 P C 1.202 178.436 177.300 -0.109 0.000 1.167 52 P CA 0.692 63.730 63.100 -0.103 0.000 0.770 52 P CB 0.270 31.916 31.700 -0.089 0.000 0.837 53 E N -0.310 119.829 120.200 -0.102 0.000 2.516 53 E HA -0.099 4.250 4.350 -0.001 0.000 0.199 53 E C 0.190 176.709 176.600 -0.135 0.000 1.069 53 E CA 0.335 56.672 56.400 -0.105 0.000 0.876 53 E CB -0.729 28.921 29.700 -0.083 0.000 0.843 53 E HN 0.116 nan 8.360 nan 0.000 0.530 54 N N 2.139 120.754 118.700 -0.142 0.000 2.485 54 N HA 0.118 4.857 4.740 -0.001 0.000 0.243 54 N C -1.759 173.605 175.510 -0.243 0.000 0.987 54 N CA -2.042 50.906 53.050 -0.170 0.000 0.940 54 N CB 1.599 40.032 38.487 -0.090 0.000 1.122 54 N HN -0.125 nan 8.380 nan 0.000 0.509 55 P HA -0.021 nan 4.420 nan 0.000 0.225 55 P C -0.214 176.861 177.300 -0.374 0.000 1.156 55 P CA 0.746 63.573 63.100 -0.454 0.000 0.787 55 P CB 0.143 31.499 31.700 -0.573 0.000 0.802 56 Y N 0.712 121.002 120.300 -0.017 0.000 2.300 56 Y HA 0.457 5.006 4.550 -0.001 0.000 0.328 56 Y C 0.993 176.908 175.900 0.025 0.000 1.270 56 Y CA -0.368 57.745 58.100 0.023 0.000 1.352 56 Y CB 0.126 38.616 38.460 0.051 0.000 1.286 56 Y HN -0.112 nan 8.280 nan 0.000 0.536 57 N N -0.881 117.956 118.700 0.228 0.000 2.555 57 N HA 0.437 5.176 4.740 -0.001 0.000 0.265 57 N C -1.722 173.887 175.510 0.164 0.000 1.135 57 N CA -0.566 52.579 53.050 0.158 0.000 0.925 57 N CB 1.481 40.013 38.487 0.075 0.000 1.662 57 N HN 0.708 nan 8.380 nan 0.000 0.489 58 T N -0.163 114.489 114.554 0.163 0.000 2.907 58 T HA 0.707 5.056 4.350 -0.001 0.000 0.292 58 T C -2.962 171.763 174.700 0.042 0.000 1.043 58 T CA -2.004 60.157 62.100 0.102 0.000 1.003 58 T CB 2.008 70.901 68.868 0.042 0.000 1.084 58 T HN 0.155 nan 8.240 nan 0.000 0.483 59 P HA 0.386 nan 4.420 nan 0.000 0.272 59 P C -0.560 176.519 177.300 -0.369 0.000 1.223 59 P CA -0.517 62.533 63.100 -0.084 0.000 0.784 59 P CB 0.604 32.418 31.700 0.190 0.000 0.923 60 V N -0.571 119.028 119.914 -0.526 0.000 2.914 60 V HA 0.760 4.879 4.120 -0.001 0.000 0.314 60 V C -0.981 174.653 176.094 -0.768 0.000 1.084 60 V CA -0.796 61.168 62.300 -0.560 0.000 0.963 60 V CB 1.654 33.273 31.823 -0.340 0.000 1.025 60 V HN 0.280 nan 8.190 nan 0.000 0.432 61 F N 0.678 120.567 119.950 -0.101 0.000 2.650 61 F HA 0.926 5.452 4.527 -0.001 0.000 0.320 61 F C 0.314 176.025 175.800 -0.149 0.000 1.091 61 F CA -0.606 57.303 58.000 -0.152 0.000 0.962 61 F CB 2.072 40.918 39.000 -0.257 0.000 1.363 61 F HN 0.858 nan 8.300 nan 0.000 0.482 62 A N 1.945 124.786 122.820 0.035 0.000 2.303 62 A HA 0.844 5.163 4.320 -0.001 0.000 0.320 62 A C -0.670 177.008 177.584 0.157 0.000 1.192 62 A CA -0.563 51.493 52.037 0.033 0.000 0.821 62 A CB 0.312 19.189 19.000 -0.206 0.000 1.188 62 A HN 0.733 nan 8.150 nan 0.000 0.492 63 I N -1.265 119.430 120.570 0.209 0.000 2.982 63 I HA 0.700 4.870 4.170 -0.001 0.000 0.312 63 I C -0.062 176.153 176.117 0.164 0.000 1.041 63 I CA -1.099 60.301 61.300 0.167 0.000 1.053 63 I CB 2.150 40.193 38.000 0.070 0.000 1.248 63 I HN 0.489 nan 8.210 nan 0.000 0.471 64 K N 2.531 122.884 120.400 -0.079 0.000 3.174 64 K HA 0.285 4.604 4.320 -0.001 0.000 0.207 64 K C -0.996 175.481 176.600 -0.204 0.000 1.190 64 K CA -0.383 55.724 56.287 -0.301 0.000 1.054 64 K CB -0.069 32.056 32.500 -0.625 0.000 1.154 64 K HN 0.586 nan 8.250 nan 0.000 0.495 69 T N -0.953 113.501 114.554 -0.166 0.000 3.258 69 T HA 0.416 4.766 4.350 -0.001 0.000 0.259 69 T C -0.438 174.116 174.700 -0.243 0.000 0.963 69 T CA -0.514 61.445 62.100 -0.235 0.000 0.919 69 T CB -0.581 68.180 68.868 -0.177 0.000 1.110 69 T HN 0.238 nan 8.240 nan 0.000 0.550 70 K N 1.229 121.507 120.400 -0.203 0.000 2.265 70 K HA 0.473 4.793 4.320 -0.001 0.000 0.267 70 K C -0.774 175.751 176.600 -0.126 0.000 0.994 70 K CA -0.543 55.668 56.287 -0.127 0.000 0.860 70 K CB 0.804 33.271 32.500 -0.056 0.000 1.099 70 K HN 0.385 nan 8.250 nan 0.000 0.448 71 W N 2.772 124.044 121.300 -0.046 0.000 2.193 71 W HA 0.105 4.764 4.660 -0.001 0.000 0.338 71 W C 0.904 177.393 176.519 -0.049 0.000 1.310 71 W CA -0.049 57.266 57.345 -0.050 0.000 1.243 71 W CB 0.479 29.911 29.460 -0.047 0.000 1.165 71 W HN 0.389 nan 8.180 nan 0.000 0.566 72 R N 2.720 123.371 120.500 0.252 0.000 2.807 72 R HA 0.402 4.741 4.340 -0.001 0.000 0.276 72 R C -1.131 175.232 176.300 0.105 0.000 0.979 72 R CA -1.083 55.090 56.100 0.122 0.000 0.928 72 R CB 1.416 31.752 30.300 0.061 0.000 1.191 72 R HN 0.447 nan 8.270 nan 0.000 0.471 73 K N 3.187 123.615 120.400 0.048 0.000 2.201 73 K HA 0.291 4.611 4.320 -0.001 0.000 0.278 73 K C -1.445 175.164 176.600 0.015 0.000 1.027 73 K CA -0.572 55.718 56.287 0.004 0.000 0.909 73 K CB 0.985 33.459 32.500 -0.044 0.000 1.062 73 K HN 0.357 nan 8.250 nan 0.000 0.465 74 L N 6.053 127.289 121.223 0.021 0.000 2.345 74 L HA 0.351 4.690 4.340 -0.001 0.000 0.274 74 L C -1.522 175.348 176.870 -0.001 0.000 0.999 74 L CA -0.587 54.294 54.840 0.069 0.000 0.849 74 L CB 1.588 43.740 42.059 0.155 0.000 1.220 74 L HN 0.441 nan 8.230 nan 0.000 0.422 75 V N 3.678 123.520 119.914 -0.120 0.000 2.432 75 V HA 0.239 4.358 4.120 -0.001 0.000 0.275 75 V C -0.043 175.867 176.094 -0.306 0.000 1.043 75 V CA -0.560 61.516 62.300 -0.375 0.000 0.925 75 V CB 1.354 32.755 31.823 -0.704 0.000 0.985 75 V HN 0.670 nan 8.190 nan 0.000 0.466 76 D N 4.041 124.311 120.400 -0.217 0.000 2.435 76 D HA 0.172 4.812 4.640 -0.001 0.000 0.230 76 D C 0.089 176.329 176.300 -0.100 0.000 1.215 76 D CA -0.201 53.794 54.000 -0.009 0.000 0.947 76 D CB 0.206 41.140 40.800 0.224 0.000 1.048 76 D HN 0.367 nan 8.370 nan 0.000 0.512 77 F N 2.257 122.280 119.950 0.121 0.000 2.663 77 F HA 0.279 4.805 4.527 -0.001 0.000 0.299 77 F C 2.061 177.933 175.800 0.118 0.000 1.143 77 F CA -0.303 57.769 58.000 0.121 0.000 1.387 77 F CB 0.002 39.089 39.000 0.145 0.000 1.019 77 F HN 0.270 nan 8.300 nan 0.000 0.523 78 R N 0.044 120.675 120.500 0.219 0.000 2.091 78 R HA -0.212 4.128 4.340 -0.001 0.000 0.238 78 R C 2.080 178.487 176.300 0.178 0.000 1.136 78 R CA 1.683 57.868 56.100 0.142 0.000 0.959 78 R CB -0.092 30.215 30.300 0.012 0.000 0.856 78 R HN 0.155 nan 8.270 nan 0.000 0.437 79 E N 0.894 121.209 120.200 0.192 0.000 2.015 79 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 79 E C 1.848 178.570 176.600 0.203 0.000 0.991 79 E CA 0.917 57.424 56.400 0.179 0.000 0.802 79 E CB -0.370 29.430 29.700 0.166 0.000 0.759 79 E HN 0.169 nan 8.360 nan 0.000 0.447 80 L N 0.743 122.113 121.223 0.246 0.000 2.021 80 L HA -0.304 4.036 4.340 -0.001 0.000 0.215 80 L C 1.795 178.864 176.870 0.332 0.000 1.074 80 L CA 1.921 56.895 54.840 0.225 0.000 0.760 80 L CB -0.549 41.648 42.059 0.230 0.000 0.889 80 L HN 0.250 nan 8.230 nan 0.000 0.433 81 N N 0.200 119.130 118.700 0.382 0.000 2.069 81 N HA -0.253 4.487 4.740 -0.001 0.000 0.191 81 N C 1.724 177.570 175.510 0.560 0.000 1.031 81 N CA 1.382 54.694 53.050 0.435 0.000 0.852 81 N CB -0.300 38.286 38.487 0.165 0.000 1.018 81 N HN 0.318 nan 8.380 nan 0.000 0.423 82 K N 0.619 121.235 120.400 0.359 0.000 2.103 82 K HA -0.033 4.286 4.320 -0.001 0.000 0.207 82 K C 1.654 178.387 176.600 0.221 0.000 1.048 82 K CA 1.136 57.592 56.287 0.281 0.000 0.930 82 K CB 0.106 32.716 32.500 0.184 0.000 0.716 82 K HN -0.005 nan 8.250 nan 0.000 0.444 83 R N -0.690 119.931 120.500 0.203 0.000 2.275 83 R HA 0.006 4.345 4.340 -0.001 0.000 0.199 83 R C 1.395 177.784 176.300 0.148 0.000 0.989 83 R CA 1.292 57.465 56.100 0.121 0.000 1.016 83 R CB 0.363 30.690 30.300 0.044 0.000 0.918 83 R HN 0.293 nan 8.270 nan 0.000 0.473 84 T N -3.445 111.293 114.554 0.307 0.000 3.085 84 T HA 0.033 4.383 4.350 -0.001 0.000 0.264 84 T C 1.436 176.284 174.700 0.246 0.000 1.019 84 T CA -0.387 61.940 62.100 0.378 0.000 0.910 84 T CB 0.386 69.666 68.868 0.687 0.000 1.059 84 T HN 0.084 nan 8.240 nan 0.000 0.542 85 Q N 1.341 121.174 119.800 0.054 0.000 2.376 85 Q HA -0.231 4.108 4.340 -0.001 0.000 0.211 85 Q C 1.690 177.293 176.000 -0.661 0.000 0.986 85 Q CA 1.869 57.291 55.803 -0.635 0.000 0.886 85 Q CB -0.317 28.208 28.738 -0.355 0.000 0.927 85 Q HN 0.637 nan 8.270 nan 0.000 0.457 86 D N -1.037 119.214 120.400 -0.249 0.000 2.183 86 D HA -0.144 4.495 4.640 -0.001 0.000 0.203 86 D C 1.346 177.558 176.300 -0.146 0.000 0.969 86 D CA 0.835 54.727 54.000 -0.180 0.000 0.842 86 D CB -0.082 40.685 40.800 -0.055 0.000 0.957 86 D HN 0.375 nan 8.370 nan 0.000 0.484 87 F N 0.524 120.369 119.950 -0.175 0.000 2.098 87 F HA -0.024 4.503 4.527 -0.001 0.000 0.294 87 F C 1.805 177.539 175.800 -0.111 0.000 1.107 87 F CA 1.460 59.403 58.000 -0.096 0.000 1.234 87 F CB -0.356 38.646 39.000 0.002 0.000 1.002 87 F HN 0.196 nan 8.300 nan 0.000 0.472 88 W N 0.425 121.694 121.300 -0.051 0.000 3.003 88 W HA 0.133 4.792 4.660 -0.001 0.000 0.257 88 W C 1.463 177.878 176.519 -0.172 0.000 1.308 88 W CA 0.837 58.057 57.345 -0.209 0.000 1.529 88 W CB -0.852 28.479 29.460 -0.216 0.000 1.115 88 W HN 0.291 nan 8.180 nan 0.000 0.659 89 E N 1.522 121.426 120.200 -0.493 0.000 2.306 89 E HA -0.101 4.249 4.350 -0.001 0.000 0.201 89 E C 2.155 178.603 176.600 -0.254 0.000 0.874 89 E CA 0.930 57.081 56.400 -0.416 0.000 0.972 89 E CB 0.134 29.325 29.700 -0.850 0.000 0.957 89 E HN 0.031 nan 8.360 nan 0.000 0.492 90 V N -1.435 118.312 119.914 -0.279 0.000 3.431 90 V HA 0.162 4.281 4.120 -0.001 0.000 0.253 90 V C 1.929 177.923 176.094 -0.166 0.000 1.184 90 V CA 0.369 62.558 62.300 -0.186 0.000 1.104 90 V CB 0.748 32.470 31.823 -0.168 0.000 0.799 90 V HN 0.095 nan 8.190 nan 0.000 0.462 91 Q N 0.161 119.828 119.800 -0.222 0.000 2.226 91 Q HA 0.321 4.661 4.340 -0.001 0.000 0.199 91 Q C 1.241 177.081 176.000 -0.268 0.000 0.945 91 Q CA 1.094 56.757 55.803 -0.233 0.000 0.861 91 Q CB 0.645 29.212 28.738 -0.284 0.000 0.953 91 Q HN 0.651 nan 8.270 nan 0.000 0.490 92 L N 0.767 121.784 121.223 -0.343 0.000 3.291 92 L HA 0.361 4.700 4.340 -0.001 0.000 0.307 92 L C 0.316 177.088 176.870 -0.162 0.000 1.303 92 L CA -0.602 54.065 54.840 -0.289 0.000 0.949 92 L CB 1.134 42.916 42.059 -0.463 0.000 1.375 92 L HN 0.050 nan 8.230 nan 0.000 0.596 93 G N 0.799 109.538 108.800 -0.103 0.000 2.474 93 G HA2 0.197 4.156 3.960 -0.001 0.000 0.233 93 G HA3 0.197 4.156 3.960 -0.001 0.000 0.233 93 G C -0.175 174.752 174.900 0.045 0.000 1.278 93 G CA -0.074 45.025 45.100 -0.002 0.000 0.861 93 G HN 0.197 nan 8.290 nan 0.000 0.567 94 I N 3.040 123.683 120.570 0.122 0.000 2.321 94 I HA 0.189 4.358 4.170 -0.001 0.000 0.291 94 I C -1.812 174.459 176.117 0.257 0.000 0.998 94 I CA -1.777 59.621 61.300 0.162 0.000 1.227 94 I CB 1.840 39.936 38.000 0.161 0.000 1.368 94 I HN 0.293 nan 8.210 nan 0.000 0.466 95 P HA 0.065 nan 4.420 nan 0.000 0.268 95 P C -0.881 176.566 177.300 0.245 0.000 1.204 95 P CA 0.028 63.243 63.100 0.192 0.000 0.768 95 P CB 0.270 32.037 31.700 0.112 0.000 0.842 96 H N 3.824 122.913 119.070 0.031 0.000 2.552 96 H HA 0.359 4.914 4.556 -0.001 0.000 0.311 96 H C -2.026 173.152 175.328 -0.249 0.000 1.071 96 H CA -2.015 53.858 56.048 -0.292 0.000 1.307 96 H CB 0.476 30.071 29.762 -0.277 0.000 1.416 96 H HN 0.269 nan 8.280 nan 0.000 0.464 97 P HA 0.129 nan 4.420 nan 0.000 0.276 97 P C -0.100 176.827 177.300 -0.622 0.000 1.235 97 P CA -0.327 62.476 63.100 -0.495 0.000 0.772 97 P CB 1.608 33.102 31.700 -0.342 0.000 0.871 98 A N 3.154 125.811 122.820 -0.272 0.000 2.169 98 A HA 0.162 4.481 4.320 -0.001 0.000 0.212 98 A C 2.041 179.530 177.584 -0.158 0.000 1.153 98 A CA 1.125 53.066 52.037 -0.161 0.000 0.756 98 A CB -0.850 18.130 19.000 -0.033 0.000 0.813 98 A HN 0.619 nan 8.150 nan 0.000 0.471 99 G N -0.370 108.332 108.800 -0.165 0.000 2.511 99 G HA2 0.020 3.979 3.960 -0.001 0.000 0.217 99 G HA3 0.020 3.979 3.960 -0.001 0.000 0.217 99 G C 1.338 176.149 174.900 -0.149 0.000 1.133 99 G CA 0.824 45.849 45.100 -0.125 0.000 0.792 99 G HN 0.386 nan 8.290 nan 0.000 0.539 100 L N 1.736 122.833 121.223 -0.210 0.000 1.997 100 L HA -0.144 4.196 4.340 -0.001 0.000 0.216 100 L C 2.923 179.676 176.870 -0.196 0.000 1.074 100 L CA 2.672 57.395 54.840 -0.194 0.000 0.763 100 L CB -0.399 41.499 42.059 -0.269 0.000 0.890 100 L HN 0.439 nan 8.230 nan 0.000 0.434 101 K N -1.252 119.023 120.400 -0.209 0.000 2.442 101 K HA -0.119 4.201 4.320 -0.001 0.000 0.198 101 K C 1.494 177.963 176.600 -0.218 0.000 1.042 101 K CA 1.112 57.264 56.287 -0.225 0.000 0.958 101 K CB -0.331 32.065 32.500 -0.174 0.000 0.766 101 K HN 0.301 nan 8.250 nan 0.000 0.474 102 K N 0.880 121.181 120.400 -0.165 0.000 2.426 102 K HA 0.087 4.406 4.320 -0.001 0.000 0.193 102 K C 0.051 176.568 176.600 -0.139 0.000 1.028 102 K CA 0.233 56.441 56.287 -0.132 0.000 1.047 102 K CB 0.175 32.621 32.500 -0.091 0.000 0.821 102 K HN 0.049 nan 8.250 nan 0.000 0.513 103 K N 1.534 121.835 120.400 -0.165 0.000 2.202 103 K HA 0.104 4.423 4.320 -0.001 0.000 0.264 103 K C 1.124 177.620 176.600 -0.173 0.000 1.010 103 K CA 0.086 56.287 56.287 -0.143 0.000 0.940 103 K CB 0.792 33.216 32.500 -0.127 0.000 0.983 103 K HN -0.096 nan 8.250 nan 0.000 0.475 104 K N 0.474 120.797 120.400 -0.129 0.000 2.103 104 K HA 0.003 4.322 4.320 -0.001 0.000 0.204 104 K C 0.153 176.687 176.600 -0.110 0.000 1.052 104 K CA 0.925 57.149 56.287 -0.105 0.000 0.945 104 K CB 0.190 32.648 32.500 -0.069 0.000 0.722 104 K HN 0.342 nan 8.250 nan 0.000 0.443 105 S N 0.236 115.787 115.700 -0.248 0.000 2.548 105 S HA 0.407 4.876 4.470 -0.001 0.000 0.276 105 S C -1.099 173.248 174.600 -0.421 0.000 1.129 105 S CA -0.857 57.072 58.200 -0.453 0.000 0.931 105 S CB 2.729 65.488 63.200 -0.735 0.000 1.068 105 S HN -0.146 nan 8.310 nan 0.000 0.480 106 V N 2.670 122.369 119.914 -0.358 0.000 2.525 106 V HA 0.522 4.642 4.120 -0.001 0.000 0.299 106 V C -0.284 175.746 176.094 -0.107 0.000 1.034 106 V CA -0.525 61.695 62.300 -0.134 0.000 0.863 106 V CB 2.069 33.830 31.823 -0.103 0.000 0.999 106 V HN 0.923 nan 8.190 nan 0.000 0.423 107 T N 4.231 118.805 114.554 0.034 0.000 2.829 107 T HA 0.571 4.921 4.350 -0.001 0.000 0.282 107 T C -0.266 174.328 174.700 -0.177 0.000 0.990 107 T CA -0.388 61.676 62.100 -0.060 0.000 1.028 107 T CB 1.693 70.587 68.868 0.043 0.000 0.951 107 T HN 0.357 nan 8.240 nan 0.000 0.460 108 V N 4.923 124.631 119.914 -0.342 0.000 2.370 108 V HA 0.452 4.571 4.120 -0.001 0.000 0.283 108 V C -0.219 175.732 176.094 -0.239 0.000 1.023 108 V CA -0.742 61.293 62.300 -0.441 0.000 0.857 108 V CB 0.745 32.254 31.823 -0.522 0.000 0.985 108 V HN 0.682 nan 8.190 nan 0.000 0.443 109 L N 3.458 124.545 121.223 -0.227 0.000 2.329 109 L HA 0.546 4.885 4.340 -0.001 0.000 0.279 109 L C -0.223 176.572 176.870 -0.125 0.000 1.014 109 L CA -0.640 54.119 54.840 -0.134 0.000 0.814 109 L CB 2.021 44.007 42.059 -0.122 0.000 1.257 109 L HN 0.597 nan 8.230 nan 0.000 0.424 110 D N 1.660 122.009 120.400 -0.086 0.000 2.325 110 D HA 0.247 4.886 4.640 -0.001 0.000 0.251 110 D C 0.482 176.717 176.300 -0.109 0.000 1.196 110 D CA -0.406 53.544 54.000 -0.083 0.000 0.866 110 D CB 1.227 41.988 40.800 -0.065 0.000 1.101 110 D HN 0.327 nan 8.370 nan 0.000 0.476 111 V N 1.956 121.780 119.914 -0.149 0.000 3.121 111 V HA 0.432 4.552 4.120 -0.001 0.000 0.344 111 V C 1.707 177.551 176.094 -0.417 0.000 1.390 111 V CA 0.122 62.288 62.300 -0.224 0.000 1.177 111 V CB 0.344 32.041 31.823 -0.209 0.000 1.163 111 V HN 0.568 nan 8.190 nan 0.000 0.484 112 G N 0.516 109.122 108.800 -0.323 0.000 2.479 112 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.220 112 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.220 112 G C 1.025 175.704 174.900 -0.368 0.000 1.115 112 G CA 1.094 45.954 45.100 -0.401 0.000 0.757 112 G HN 0.508 nan 8.290 nan 0.000 0.560 113 D N 0.947 121.232 120.400 -0.192 0.000 2.218 113 D HA -0.022 4.617 4.640 -0.001 0.000 0.204 113 D C 2.765 179.085 176.300 0.034 0.000 0.976 113 D CA 0.926 54.946 54.000 0.032 0.000 0.853 113 D CB -0.324 40.523 40.800 0.078 0.000 0.939 113 D HN 0.299 nan 8.370 nan 0.000 0.481 114 A N 0.306 122.915 122.820 -0.352 0.000 1.958 114 A HA -0.254 4.065 4.320 -0.001 0.000 0.221 114 A C 1.976 179.274 177.584 -0.478 0.000 1.178 114 A CA 1.354 53.072 52.037 -0.532 0.000 0.642 114 A CB -1.266 17.107 19.000 -1.044 0.000 0.816 114 A HN 0.434 nan 8.150 nan 0.000 0.453 115 Y N -1.176 118.956 120.300 -0.280 0.000 2.439 115 Y HA -0.098 4.451 4.550 -0.001 0.000 0.292 115 Y C 2.032 177.954 175.900 0.037 0.000 1.130 115 Y CA 0.577 58.579 58.100 -0.164 0.000 1.254 115 Y CB -0.398 38.016 38.460 -0.077 0.000 1.000 115 Y HN 0.568 nan 8.280 nan 0.000 0.554 116 F N -1.241 118.791 119.950 0.137 0.000 2.699 116 F HA 0.059 4.586 4.527 -0.001 0.000 0.298 116 F C 1.543 177.434 175.800 0.151 0.000 1.154 116 F CA 0.549 58.645 58.000 0.160 0.000 1.457 116 F CB -0.420 38.652 39.000 0.120 0.000 1.106 116 F HN -0.226 nan 8.300 nan 0.000 0.585 117 S N -0.242 115.141 115.700 -0.528 0.000 2.517 117 S HA 0.249 4.719 4.470 -0.001 0.000 0.214 117 S C 0.467 175.031 174.600 -0.060 0.000 0.991 117 S CA -0.154 57.773 58.200 -0.455 0.000 0.906 117 S CB 0.240 63.153 63.200 -0.478 0.000 0.789 117 S HN 0.069 nan 8.310 nan 0.000 0.513 118 V N 4.240 124.200 119.914 0.076 0.000 2.427 118 V HA 0.366 4.485 4.120 -0.001 0.000 0.286 118 V C -2.563 173.622 176.094 0.150 0.000 1.034 118 V CA -2.207 60.187 62.300 0.157 0.000 0.893 118 V CB 1.271 33.260 31.823 0.275 0.000 0.982 118 V HN 0.075 nan 8.190 nan 0.000 0.452 119 P HA 0.284 nan 4.420 nan 0.000 0.278 119 P C -0.811 176.570 177.300 0.136 0.000 1.238 119 P CA -0.485 62.692 63.100 0.129 0.000 0.794 119 P CB 0.787 32.548 31.700 0.102 0.000 0.955 120 L N 2.343 123.653 121.223 0.144 0.000 2.307 120 L HA 0.399 4.739 4.340 -0.001 0.000 0.282 120 L C -0.025 176.912 176.870 0.113 0.000 1.051 120 L CA -0.616 54.304 54.840 0.133 0.000 0.804 120 L CB 0.421 42.574 42.059 0.157 0.000 1.197 120 L HN 0.253 nan 8.230 nan 0.000 0.431 121 D N 2.523 122.977 120.400 0.089 0.000 2.586 121 D HA -0.132 4.507 4.640 -0.001 0.000 0.234 121 D C 1.056 177.427 176.300 0.118 0.000 1.132 121 D CA 0.612 54.667 54.000 0.092 0.000 0.860 121 D CB 0.894 41.733 40.800 0.066 0.000 1.159 121 D HN 0.714 nan 8.370 nan 0.000 0.490 122 E N 2.519 122.773 120.200 0.090 0.000 2.097 122 E HA -0.220 4.130 4.350 -0.001 0.000 0.196 122 E C 0.722 177.359 176.600 0.061 0.000 1.000 122 E CA 1.716 58.158 56.400 0.071 0.000 0.804 122 E CB 0.038 29.770 29.700 0.053 0.000 0.740 122 E HN 0.534 nan 8.360 nan 0.000 0.454 123 D N -1.324 119.125 120.400 0.082 0.000 2.349 123 D HA -0.032 4.607 4.640 -0.001 0.000 0.224 123 D C 0.782 177.132 176.300 0.084 0.000 1.029 123 D CA 0.243 54.281 54.000 0.062 0.000 0.879 123 D CB -0.051 40.800 40.800 0.085 0.000 0.906 123 D HN 0.249 nan 8.370 nan 0.000 0.528 124 F N 0.720 120.651 119.950 -0.031 0.000 2.694 124 F HA 0.189 4.715 4.527 -0.001 0.000 0.292 124 F C 1.928 177.674 175.800 -0.089 0.000 1.121 124 F CA -0.063 57.934 58.000 -0.005 0.000 1.352 124 F CB 0.366 39.332 39.000 -0.056 0.000 1.107 124 F HN -0.283 nan 8.300 nan 0.000 0.597 125 R N 1.126 121.638 120.500 0.020 0.000 2.170 125 R HA -0.208 4.131 4.340 -0.001 0.000 0.242 125 R C 2.035 178.263 176.300 -0.119 0.000 1.145 125 R CA 1.902 58.003 56.100 0.001 0.000 0.984 125 R CB -0.481 29.849 30.300 0.049 0.000 0.869 125 R HN 0.407 nan 8.270 nan 0.000 0.455 126 K N -0.668 119.556 120.400 -0.294 0.000 2.288 126 K HA -0.114 4.205 4.320 -0.001 0.000 0.201 126 K C 0.952 177.371 176.600 -0.302 0.000 1.048 126 K CA 1.198 57.324 56.287 -0.268 0.000 0.956 126 K CB -0.093 32.225 32.500 -0.304 0.000 0.746 126 K HN 0.176 nan 8.250 nan 0.000 0.461 127 Y N 2.449 122.479 120.300 -0.449 0.000 2.561 127 Y HA -0.032 4.517 4.550 -0.001 0.000 0.291 127 Y C 2.170 177.895 175.900 -0.293 0.000 1.141 127 Y CA 1.031 58.751 58.100 -0.633 0.000 1.303 127 Y CB -0.139 37.630 38.460 -1.151 0.000 1.015 127 Y HN 0.285 nan 8.280 nan 0.000 0.547 128 T N -2.309 112.249 114.554 0.005 0.000 3.188 128 T HA 0.466 4.816 4.350 -0.001 0.000 0.250 128 T C 0.817 175.793 174.700 0.460 0.000 1.077 128 T CA -0.052 62.220 62.100 0.287 0.000 0.967 128 T CB -0.659 68.393 68.868 0.305 0.000 1.006 128 T HN 0.180 nan 8.240 nan 0.000 0.552 129 A N 1.768 124.756 122.820 0.280 0.000 2.540 129 A HA 0.526 4.846 4.320 -0.001 0.000 0.239 129 A C -0.006 177.769 177.584 0.318 0.000 1.061 129 A CA -0.378 51.787 52.037 0.214 0.000 0.758 129 A CB -0.536 18.538 19.000 0.123 0.000 0.991 129 A HN 0.788 nan 8.150 nan 0.000 0.502 130 F N -0.559 119.466 119.950 0.127 0.000 2.675 130 F HA 0.865 5.391 4.527 -0.001 0.000 0.324 130 F C -0.307 175.525 175.800 0.052 0.000 1.106 130 F CA -0.910 57.131 58.000 0.069 0.000 0.970 130 F CB 1.391 40.421 39.000 0.051 0.000 1.385 130 F HN 0.327 nan 8.300 nan 0.000 0.489 131 T N 2.195 116.882 114.554 0.221 0.000 2.881 131 T HA 0.532 4.882 4.350 -0.001 0.000 0.290 131 T C -0.650 174.132 174.700 0.137 0.000 1.000 131 T CA -0.395 61.744 62.100 0.066 0.000 0.978 131 T CB 1.400 70.269 68.868 0.001 0.000 0.997 131 T HN 0.573 nan 8.240 nan 0.000 0.443 132 I N 5.948 126.586 120.570 0.113 0.000 2.312 132 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 132 I C -1.817 174.308 176.117 0.013 0.000 1.031 132 I CA -2.191 59.162 61.300 0.087 0.000 1.293 132 I CB 1.174 39.248 38.000 0.124 0.000 1.403 132 I HN 0.318 nan 8.210 nan 0.000 0.484 133 P HA 0.158 nan 4.420 nan 0.000 0.277 133 P C -0.793 176.490 177.300 -0.029 0.000 1.271 133 P CA -0.390 62.697 63.100 -0.022 0.000 0.795 133 P CB 1.035 32.723 31.700 -0.019 0.000 1.101 134 S N -0.783 114.896 115.700 -0.034 0.000 2.542 134 S HA 0.548 5.018 4.470 -0.001 0.000 0.293 134 S C 0.046 174.625 174.600 -0.034 0.000 1.089 134 S CA -0.957 57.221 58.200 -0.036 0.000 0.961 134 S CB 0.458 63.636 63.200 -0.037 0.000 1.062 134 S HN 0.259 nan 8.310 nan 0.000 0.483 135 I N 2.771 123.320 120.570 -0.035 0.000 2.710 135 I HA 0.091 4.261 4.170 -0.001 0.000 0.286 135 I C 1.194 177.295 176.117 -0.028 0.000 1.181 135 I CA 0.246 61.527 61.300 -0.032 0.000 1.430 135 I CB -0.252 37.729 38.000 -0.032 0.000 1.367 135 I HN 0.970 nan 8.210 nan 0.000 0.577 136 N N 4.340 123.025 118.700 -0.025 0.000 2.678 136 N HA -0.307 4.432 4.740 -0.001 0.000 0.250 136 N C 0.043 175.538 175.510 -0.025 0.000 1.136 136 N CA 1.378 54.415 53.050 -0.022 0.000 0.757 136 N CB -1.306 37.169 38.487 -0.020 0.000 1.135 136 N HN 0.896 nan 8.380 nan 0.000 0.565 137 N N -1.270 117.413 118.700 -0.029 0.000 2.735 137 N HA -0.282 4.458 4.740 -0.001 0.000 0.248 137 N C 0.720 176.212 175.510 -0.031 0.000 1.083 137 N CA 0.955 53.986 53.050 -0.032 0.000 0.703 137 N CB -0.907 37.561 38.487 -0.031 0.000 1.005 137 N HN 0.754 nan 8.380 nan 0.000 0.550 138 E N 0.316 120.498 120.200 -0.030 0.000 2.058 138 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 138 E C 0.838 177.418 176.600 -0.033 0.000 0.997 138 E CA 1.657 58.039 56.400 -0.029 0.000 0.801 138 E CB 0.224 29.907 29.700 -0.028 0.000 0.746 138 E HN 0.539 nan 8.360 nan 0.000 0.450 139 T N -1.887 112.645 114.554 -0.037 0.000 2.926 139 T HA 0.566 4.915 4.350 -0.001 0.000 0.289 139 T C -2.696 171.975 174.700 -0.050 0.000 1.054 139 T CA -2.082 59.991 62.100 -0.044 0.000 1.015 139 T CB 1.594 70.434 68.868 -0.046 0.000 1.167 139 T HN -0.158 nan 8.240 nan 0.000 0.526 140 P HA 0.374 nan 4.420 nan 0.000 0.274 140 P C 0.621 177.877 177.300 -0.074 0.000 1.237 140 P CA -0.152 62.908 63.100 -0.066 0.000 0.793 140 P CB -0.040 31.616 31.700 -0.074 0.000 0.977 141 G N 0.942 109.697 108.800 -0.075 0.000 2.720 141 G HA2 0.164 4.123 3.960 -0.001 0.000 0.237 141 G HA3 0.164 4.123 3.960 -0.001 0.000 0.237 141 G C -0.247 174.583 174.900 -0.117 0.000 1.239 141 G CA -0.496 44.558 45.100 -0.077 0.000 0.847 141 G HN 0.432 nan 8.290 nan 0.000 0.593 142 I N 1.242 121.739 120.570 -0.122 0.000 2.312 142 I HA 0.254 4.424 4.170 -0.001 0.000 0.291 142 I C 0.550 176.454 176.117 -0.354 0.000 1.031 142 I CA -0.209 60.952 61.300 -0.232 0.000 1.293 142 I CB 0.775 38.690 38.000 -0.141 0.000 1.403 142 I HN 0.274 nan 8.210 nan 0.000 0.484 143 R N 6.266 126.469 120.500 -0.496 0.000 2.393 143 R HA 0.624 4.963 4.340 -0.001 0.000 0.310 143 R C -1.446 174.403 176.300 -0.751 0.000 0.968 143 R CA -0.797 55.010 56.100 -0.489 0.000 0.867 143 R CB 1.660 31.776 30.300 -0.306 0.000 1.124 143 R HN 0.427 nan 8.270 nan 0.000 0.450 144 Y N 0.258 120.182 120.300 -0.627 0.000 2.609 144 Y HA 0.252 4.801 4.550 -0.001 0.000 0.342 144 Y C 0.184 175.757 175.900 -0.544 0.000 1.058 144 Y CA -0.947 56.775 58.100 -0.631 0.000 1.055 144 Y CB 2.188 40.137 38.460 -0.851 0.000 1.292 144 Y HN 0.514 nan 8.280 nan 0.000 0.476 145 Q N -0.364 119.387 119.800 -0.082 0.000 2.587 145 Q HA 0.563 4.902 4.340 -0.001 0.000 0.293 145 Q C -1.989 174.064 176.000 0.088 0.000 1.083 145 Q CA -1.147 54.696 55.803 0.068 0.000 0.792 145 Q CB 2.166 30.943 28.738 0.065 0.000 1.484 145 Q HN 0.645 nan 8.270 nan 0.000 0.446 146 Y N 0.826 121.244 120.300 0.196 0.000 2.310 146 Y HA 0.265 4.814 4.550 -0.001 0.000 0.326 146 Y C 0.739 176.718 175.900 0.131 0.000 1.151 146 Y CA -0.059 58.158 58.100 0.195 0.000 1.195 146 Y CB 1.277 39.868 38.460 0.218 0.000 1.210 146 Y HN 0.694 nan 8.280 nan 0.000 0.483 147 N N 0.912 119.756 118.700 0.240 0.000 2.250 147 N HA 0.079 4.818 4.740 -0.001 0.000 0.190 147 N C -0.476 175.167 175.510 0.222 0.000 1.116 147 N CA 0.423 53.586 53.050 0.188 0.000 0.881 147 N CB 0.934 39.497 38.487 0.127 0.000 1.006 147 N HN 0.363 nan 8.380 nan 0.000 0.491 148 V N -2.102 118.003 119.914 0.318 0.000 3.126 148 V HA 0.515 4.635 4.120 -0.001 0.000 0.314 148 V C 0.246 176.522 176.094 0.304 0.000 1.138 148 V CA -1.195 61.281 62.300 0.294 0.000 1.034 148 V CB 1.545 33.556 31.823 0.314 0.000 1.075 148 V HN -0.133 nan 8.190 nan 0.000 0.442 149 L N 3.581 124.947 121.223 0.238 0.000 2.660 149 L HA 0.227 4.567 4.340 -0.001 0.000 0.272 149 L C -1.970 174.990 176.870 0.150 0.000 1.194 149 L CA -0.799 54.146 54.840 0.175 0.000 0.945 149 L CB 0.220 42.348 42.059 0.114 0.000 1.212 149 L HN 0.566 nan 8.230 nan 0.000 0.490 150 P HA 0.141 nan 4.420 nan 0.000 0.282 150 P C -1.140 176.158 177.300 -0.004 0.000 1.249 150 P CA -0.642 62.241 63.100 -0.361 0.000 0.806 150 P CB 0.867 32.025 31.700 -0.905 0.000 0.984 151 Q N 0.391 120.271 119.800 0.132 0.000 2.340 151 Q HA 0.429 4.768 4.340 -0.001 0.000 0.249 151 Q C 1.194 177.366 176.000 0.286 0.000 0.957 151 Q CA 0.450 56.403 55.803 0.249 0.000 0.882 151 Q CB 0.242 29.117 28.738 0.228 0.000 1.235 151 Q HN 0.853 nan 8.270 nan 0.000 0.439 152 G N 1.052 110.015 108.800 0.272 0.000 2.258 152 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.233 152 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.233 152 G C -0.690 174.420 174.900 0.351 0.000 1.006 152 G CA -0.205 45.119 45.100 0.373 0.000 0.620 152 G HN 0.645 nan 8.290 nan 0.000 0.511 153 W N 3.119 124.337 121.300 -0.136 0.000 2.311 153 W HA 0.722 5.382 4.660 -0.001 0.000 0.310 153 W C 1.043 177.320 176.519 -0.402 0.000 1.274 153 W CA -0.768 56.306 57.345 -0.452 0.000 1.215 153 W CB 0.735 29.738 29.460 -0.763 0.000 1.227 153 W HN 0.069 nan 8.180 nan 0.000 0.523 154 K N 3.271 123.153 120.400 -0.863 0.000 2.555 154 K HA -0.006 4.313 4.320 -0.001 0.000 0.193 154 K C 1.957 177.841 176.600 -1.194 0.000 1.032 154 K CA 0.922 56.534 56.287 -1.125 0.000 1.004 154 K CB 0.035 31.445 32.500 -1.815 0.000 0.804 154 K HN 0.729 nan 8.250 nan 0.000 0.496 155 G N 0.136 107.630 108.800 -2.175 0.000 2.430 155 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 155 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 155 G C 1.398 175.612 174.900 -1.142 0.000 1.146 155 G CA 0.230 44.091 45.100 -2.065 0.000 0.793 155 G HN 0.158 nan 8.290 nan 0.000 0.537 156 S N 1.686 116.807 115.700 -0.966 0.000 2.348 156 S HA -0.074 4.395 4.470 -0.001 0.000 0.221 156 S C 0.193 174.372 174.600 -0.701 0.000 1.033 156 S CA 1.571 59.339 58.200 -0.721 0.000 1.010 156 S CB -0.801 61.796 63.200 -1.005 0.000 0.891 156 S HN 0.381 nan 8.310 nan 0.000 0.442 157 P HA 0.022 nan 4.420 nan 0.000 0.219 157 P C 1.278 178.515 177.300 -0.105 0.000 1.150 157 P CA 1.352 64.331 63.100 -0.202 0.000 0.814 157 P CB -0.128 31.483 31.700 -0.147 0.000 0.787 158 A N 0.072 122.775 122.820 -0.196 0.000 1.902 158 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 158 A C 2.351 179.889 177.584 -0.076 0.000 1.181 158 A CA 1.454 53.412 52.037 -0.132 0.000 0.623 158 A CB -1.529 17.372 19.000 -0.164 0.000 0.818 158 A HN 0.131 nan 8.150 nan 0.000 0.443 159 I N -2.490 118.070 120.570 -0.018 0.000 2.333 159 I HA -0.121 4.048 4.170 -0.001 0.000 0.246 159 I C 2.153 178.331 176.117 0.101 0.000 1.106 159 I CA 1.092 62.439 61.300 0.078 0.000 1.411 159 I CB -0.137 37.946 38.000 0.138 0.000 1.082 159 I HN 0.410 nan 8.210 nan 0.000 0.420 160 F N 1.868 121.797 119.950 -0.034 0.000 2.780 160 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 160 F C 2.515 178.327 175.800 0.021 0.000 1.146 160 F CA 0.571 58.594 58.000 0.039 0.000 1.428 160 F CB -0.194 38.906 39.000 0.166 0.000 1.115 160 F HN 0.128 nan 8.300 nan 0.000 0.583 161 Q N 0.103 119.943 119.800 0.066 0.000 2.096 161 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 161 Q C 2.132 178.059 176.000 -0.120 0.000 0.982 161 Q CA 2.194 58.004 55.803 0.012 0.000 0.850 161 Q CB -0.886 27.859 28.738 0.011 0.000 0.901 161 Q HN 0.432 nan 8.270 nan 0.000 0.422 162 S N -0.074 115.536 115.700 -0.151 0.000 2.423 162 S HA -0.034 4.436 4.470 -0.001 0.000 0.231 162 S C 1.962 176.403 174.600 -0.265 0.000 1.014 162 S CA 0.981 59.084 58.200 -0.162 0.000 0.965 162 S CB -0.192 62.942 63.200 -0.111 0.000 0.785 162 S HN 0.396 nan 8.310 nan 0.000 0.495 163 S N 1.359 116.777 115.700 -0.469 0.000 2.406 163 S HA 0.092 4.562 4.470 -0.001 0.000 0.228 163 S C 1.712 175.911 174.600 -0.668 0.000 1.020 163 S CA 1.242 59.047 58.200 -0.659 0.000 0.965 163 S CB -0.412 62.128 63.200 -1.099 0.000 0.798 163 S HN 0.529 nan 8.310 nan 0.000 0.488 164 M N 1.835 121.111 119.600 -0.540 0.000 2.175 164 M HA -0.044 4.435 4.480 -0.001 0.000 0.264 164 M C 1.974 178.151 176.300 -0.204 0.000 1.063 164 M CA 1.575 56.748 55.300 -0.211 0.000 1.119 164 M CB -1.233 31.398 32.600 0.052 0.000 1.377 164 M HN 0.116 nan 8.290 nan 0.000 0.415 165 T N 0.527 114.977 114.554 -0.174 0.000 2.746 165 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 165 T C 1.796 176.408 174.700 -0.147 0.000 1.039 165 T CA 1.687 63.715 62.100 -0.120 0.000 1.142 165 T CB -0.126 68.692 68.868 -0.083 0.000 0.866 165 T HN 0.423 nan 8.240 nan 0.000 0.444 166 K N 0.575 120.854 120.400 -0.202 0.000 2.032 166 K HA -0.007 4.313 4.320 -0.001 0.000 0.209 166 K C 2.208 178.636 176.600 -0.286 0.000 1.048 166 K CA 1.295 57.469 56.287 -0.189 0.000 0.927 166 K CB -0.353 32.039 32.500 -0.180 0.000 0.712 166 K HN 0.326 nan 8.250 nan 0.000 0.441 167 I N 1.009 121.225 120.570 -0.591 0.000 2.264 167 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 167 I C 1.934 177.873 176.117 -0.297 0.000 1.111 167 I CA 1.325 62.153 61.300 -0.787 0.000 1.382 167 I CB -0.193 37.208 38.000 -0.999 0.000 1.060 167 I HN 0.153 nan 8.210 nan 0.000 0.418 168 L N -0.109 120.993 121.223 -0.201 0.000 2.567 168 L HA 0.009 4.348 4.340 -0.001 0.000 0.225 168 L C 2.442 179.299 176.870 -0.022 0.000 1.119 168 L CA 0.074 54.855 54.840 -0.097 0.000 0.871 168 L CB -0.343 41.675 42.059 -0.068 0.000 1.036 168 L HN 0.219 nan 8.230 nan 0.000 0.459 169 E N 1.593 121.776 120.200 -0.028 0.000 2.058 169 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 169 E C -0.569 176.046 176.600 0.023 0.000 0.997 169 E CA 1.605 58.005 56.400 0.001 0.000 0.801 169 E CB -0.785 28.915 29.700 0.001 0.000 0.746 169 E HN 0.293 nan 8.360 nan 0.000 0.450 170 P HA -0.126 nan 4.420 nan 0.000 0.215 170 P C 1.456 178.767 177.300 0.019 0.000 1.157 170 P CA 1.090 64.239 63.100 0.082 0.000 0.868 170 P CB -0.393 31.428 31.700 0.201 0.000 0.788 171 F N 0.574 120.387 119.950 -0.229 0.000 2.161 171 F HA -0.172 4.355 4.527 -0.001 0.000 0.300 171 F C 2.270 177.981 175.800 -0.147 0.000 1.089 171 F CA 1.524 59.336 58.000 -0.313 0.000 1.282 171 F CB -0.282 38.376 39.000 -0.570 0.000 1.010 171 F HN -0.273 nan 8.300 nan 0.000 0.485 172 R N 0.120 120.619 120.500 -0.002 0.000 2.066 172 R HA -0.161 4.179 4.340 -0.001 0.000 0.232 172 R C 2.400 178.639 176.300 -0.101 0.000 1.131 172 R CA 1.433 57.508 56.100 -0.042 0.000 0.955 172 R CB -0.459 29.850 30.300 0.015 0.000 0.851 172 R HN 0.205 nan 8.270 nan 0.000 0.432 173 K N 1.017 121.375 120.400 -0.070 0.000 2.103 173 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 173 K C 1.901 178.443 176.600 -0.097 0.000 1.048 173 K CA 1.663 57.914 56.287 -0.060 0.000 0.930 173 K CB 0.097 32.582 32.500 -0.026 0.000 0.716 173 K HN 0.297 nan 8.250 nan 0.000 0.444 174 Q N -0.316 119.391 119.800 -0.155 0.000 2.269 174 Q HA -0.042 4.298 4.340 -0.001 0.000 0.201 174 Q C -0.285 175.571 176.000 -0.240 0.000 0.946 174 Q CA 0.726 56.423 55.803 -0.176 0.000 0.877 174 Q CB 0.224 28.856 28.738 -0.177 0.000 0.963 174 Q HN 0.275 nan 8.270 nan 0.000 0.472 175 N N 0.962 119.456 118.700 -0.343 0.000 2.804 175 N HA 0.117 4.856 4.740 -0.001 0.000 0.251 175 N C -2.320 173.083 175.510 -0.179 0.000 1.250 175 N CA -1.193 51.681 53.050 -0.295 0.000 0.820 175 N CB 1.265 39.469 38.487 -0.471 0.000 1.156 175 N HN -0.041 nan 8.380 nan 0.000 0.512 176 P HA -0.044 nan 4.420 nan 0.000 0.226 176 P C -0.187 177.086 177.300 -0.046 0.000 1.153 176 P CA 1.008 64.068 63.100 -0.066 0.000 0.777 176 P CB 0.490 32.158 31.700 -0.053 0.000 0.794 177 D N -0.552 119.820 120.400 -0.047 0.000 2.339 177 D HA 0.157 4.797 4.640 -0.001 0.000 0.217 177 D C 0.827 177.121 176.300 -0.011 0.000 1.050 177 D CA 0.113 54.097 54.000 -0.027 0.000 0.856 177 D CB 0.280 41.065 40.800 -0.024 0.000 0.922 177 D HN 0.275 nan 8.370 nan 0.000 0.518 178 I N 1.230 121.795 120.570 -0.008 0.000 2.353 178 I HA 0.144 4.313 4.170 -0.001 0.000 0.293 178 I C -0.121 176.028 176.117 0.054 0.000 0.992 178 I CA -0.689 60.636 61.300 0.041 0.000 1.268 178 I CB 2.028 40.076 38.000 0.080 0.000 1.387 178 I HN -0.383 nan 8.210 nan 0.000 0.478 179 V N 7.673 127.622 119.914 0.059 0.000 2.370 179 V HA 0.435 4.554 4.120 -0.001 0.000 0.283 179 V C 0.093 176.246 176.094 0.098 0.000 1.023 179 V CA -0.412 61.918 62.300 0.050 0.000 0.857 179 V CB 1.536 33.358 31.823 -0.002 0.000 0.985 179 V HN 0.455 nan 8.190 nan 0.000 0.443 180 I N 5.393 126.033 120.570 0.116 0.000 2.436 180 I HA 0.461 4.631 4.170 -0.001 0.000 0.289 180 I C -1.306 174.943 176.117 0.219 0.000 1.010 180 I CA -0.751 60.638 61.300 0.147 0.000 1.098 180 I CB 1.845 39.909 38.000 0.107 0.000 1.266 180 I HN 0.598 nan 8.210 nan 0.000 0.434 181 Y N 6.050 126.421 120.300 0.118 0.000 2.406 181 Y HA 0.365 4.914 4.550 -0.001 0.000 0.340 181 Y C -0.712 175.344 175.900 0.260 0.000 0.975 181 Y CA -0.816 57.373 58.100 0.147 0.000 1.056 181 Y CB 1.739 40.257 38.460 0.097 0.000 1.210 181 Y HN 0.550 nan 8.280 nan 0.000 0.448 182 Q N 5.232 124.833 119.800 -0.332 0.000 2.257 182 Q HA 0.360 4.700 4.340 -0.001 0.000 0.255 182 Q C -2.171 173.525 176.000 -0.506 0.000 0.920 182 Q CA -0.774 54.881 55.803 -0.246 0.000 0.927 182 Q CB 1.199 29.895 28.738 -0.070 0.000 1.229 182 Q HN 0.771 nan 8.270 nan 0.000 0.433 183 Y N 6.403 126.574 120.300 -0.216 0.000 2.331 183 Y HA 0.270 4.819 4.550 -0.001 0.000 0.326 183 Y C 0.042 176.016 175.900 0.123 0.000 1.020 183 Y CA -0.453 57.596 58.100 -0.085 0.000 1.136 183 Y CB 0.729 39.217 38.460 0.047 0.000 1.157 183 Y HN 0.938 nan 8.280 nan 0.000 0.444 184 M N 1.428 120.774 119.600 -0.424 0.000 7.319 184 M HA -0.394 4.086 4.480 -0.001 0.000 0.312 184 M C 0.074 176.443 176.300 0.114 0.000 0.480 184 M CA 2.163 57.346 55.300 -0.195 0.000 1.311 184 M CB -1.069 31.489 32.600 -0.069 0.000 0.421 184 M HN 0.655 nan 8.290 nan 0.000 0.740 185 D N 1.244 121.770 120.400 0.210 0.000 2.328 185 D HA 0.188 4.827 4.640 -0.001 0.000 0.226 185 D C -0.294 176.049 176.300 0.072 0.000 1.066 185 D CA 0.650 54.760 54.000 0.183 0.000 0.861 185 D CB -0.063 40.825 40.800 0.146 0.000 0.912 185 D HN 0.277 nan 8.370 nan 0.000 0.521 186 D N 0.193 120.671 120.400 0.129 0.000 2.433 186 D HA 0.328 4.968 4.640 -0.001 0.000 0.236 186 D C -0.616 175.680 176.300 -0.007 0.000 1.026 186 D CA -0.609 53.413 54.000 0.036 0.000 0.884 186 D CB 2.498 43.345 40.800 0.079 0.000 1.384 186 D HN -0.146 nan 8.370 nan 0.000 0.477 187 L N 1.917 123.061 121.223 -0.132 0.000 2.322 187 L HA 0.362 4.701 4.340 -0.001 0.000 0.281 187 L C -1.343 175.405 176.870 -0.203 0.000 1.014 187 L CA -0.569 54.219 54.840 -0.086 0.000 0.815 187 L CB 0.939 42.949 42.059 -0.082 0.000 1.247 187 L HN 0.266 nan 8.230 nan 0.000 0.421 188 Y N 3.759 124.098 120.300 0.065 0.000 2.334 188 Y HA 0.591 5.140 4.550 -0.001 0.000 0.336 188 Y C -0.316 175.628 175.900 0.072 0.000 0.960 188 Y CA -0.726 57.426 58.100 0.087 0.000 1.164 188 Y CB 1.756 40.325 38.460 0.183 0.000 1.155 188 Y HN 0.202 nan 8.280 nan 0.000 0.478 189 V N 3.324 123.318 119.914 0.132 0.000 2.376 189 V HA 0.750 4.869 4.120 -0.001 0.000 0.287 189 V C 0.150 176.340 176.094 0.161 0.000 1.015 189 V CA -0.779 61.588 62.300 0.112 0.000 0.834 189 V CB 1.398 33.236 31.823 0.026 0.000 1.001 189 V HN 0.898 nan 8.190 nan 0.000 0.428 190 G N 2.774 111.659 108.800 0.142 0.000 2.513 190 G HA2 0.772 4.731 3.960 -0.001 0.000 0.317 190 G HA3 0.772 4.731 3.960 -0.001 0.000 0.317 190 G C -0.491 174.482 174.900 0.121 0.000 1.277 190 G CA -0.126 45.039 45.100 0.109 0.000 0.955 190 G HN 0.937 nan 8.290 nan 0.000 0.484 191 S N -0.116 115.658 115.700 0.124 0.000 2.705 191 S HA 0.563 5.032 4.470 -0.001 0.000 0.280 191 S C -0.756 173.858 174.600 0.023 0.000 1.174 191 S CA -0.744 57.525 58.200 0.113 0.000 0.823 191 S CB 2.333 65.683 63.200 0.248 0.000 1.162 191 S HN 0.294 nan 8.310 nan 0.000 0.487 192 D N 0.376 120.790 120.400 0.023 0.000 2.431 192 D HA 0.329 4.968 4.640 -0.001 0.000 0.213 192 D C 0.454 176.762 176.300 0.013 0.000 1.130 192 D CA -0.033 53.962 54.000 -0.007 0.000 0.834 192 D CB 0.074 40.865 40.800 -0.015 0.000 0.985 192 D HN 0.420 nan 8.370 nan 0.000 0.504 193 L N 1.481 122.738 121.223 0.057 0.000 2.483 193 L HA -0.015 4.325 4.340 -0.001 0.000 0.277 193 L C 1.134 178.036 176.870 0.055 0.000 1.248 193 L CA -0.139 54.742 54.840 0.068 0.000 0.825 193 L CB 0.142 42.271 42.059 0.117 0.000 1.096 193 L HN -0.004 nan 8.230 nan 0.000 0.512 194 E N 0.613 120.842 120.200 0.049 0.000 2.392 194 E HA -0.012 4.337 4.350 -0.001 0.000 0.259 194 E C 0.633 177.279 176.600 0.077 0.000 1.108 194 E CA -0.253 56.172 56.400 0.041 0.000 0.916 194 E CB 0.552 30.269 29.700 0.029 0.000 0.989 194 E HN 0.430 nan 8.360 nan 0.000 0.432 195 I N 2.523 123.133 120.570 0.066 0.000 2.286 195 I HA -0.021 4.148 4.170 -0.001 0.000 0.248 195 I C 1.764 177.959 176.117 0.131 0.000 1.115 195 I CA 2.188 63.552 61.300 0.106 0.000 1.392 195 I CB -0.794 37.251 38.000 0.075 0.000 1.065 195 I HN 0.784 nan 8.210 nan 0.000 0.418 196 G N -0.532 108.320 108.800 0.086 0.000 2.418 196 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 196 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 196 G C 1.515 176.461 174.900 0.077 0.000 1.158 196 G CA 0.716 45.860 45.100 0.073 0.000 0.771 196 G HN 0.540 nan 8.290 nan 0.000 0.545 197 Q N -0.750 119.098 119.800 0.081 0.000 2.119 197 Q HA -0.084 4.255 4.340 -0.001 0.000 0.201 197 Q C 2.224 178.279 176.000 0.091 0.000 0.972 197 Q CA 1.292 57.139 55.803 0.073 0.000 0.847 197 Q CB -0.220 28.556 28.738 0.064 0.000 0.903 197 Q HN 0.742 nan 8.270 nan 0.000 0.433 198 H N 1.067 120.162 119.070 0.042 0.000 2.321 198 H HA -0.014 4.542 4.556 -0.001 0.000 0.300 198 H C 1.971 177.330 175.328 0.052 0.000 1.087 198 H CA 1.614 57.691 56.048 0.048 0.000 1.319 198 H CB 0.223 30.010 29.762 0.041 0.000 1.379 198 H HN -0.004 nan 8.280 nan 0.000 0.501 199 R N -0.703 119.832 120.500 0.059 0.000 2.096 199 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 199 R C 2.275 178.563 176.300 -0.020 0.000 1.127 199 R CA 1.758 57.862 56.100 0.007 0.000 0.968 199 R CB -0.194 30.151 30.300 0.075 0.000 0.861 199 R HN 0.363 nan 8.270 nan 0.000 0.440 200 T N 0.897 115.457 114.554 0.011 0.000 2.746 200 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 200 T C 1.622 176.341 174.700 0.031 0.000 1.039 200 T CA 0.963 63.078 62.100 0.025 0.000 1.142 200 T CB 0.015 68.906 68.868 0.038 0.000 0.866 200 T HN 0.080 nan 8.240 nan 0.000 0.444 201 K N 0.869 121.281 120.400 0.019 0.000 2.209 201 K HA 0.046 4.365 4.320 -0.001 0.000 0.204 201 K C 2.096 178.727 176.600 0.051 0.000 1.048 201 K CA 0.656 57.003 56.287 0.099 0.000 0.940 201 K CB -0.360 32.194 32.500 0.090 0.000 0.729 201 K HN 0.335 nan 8.250 nan 0.000 0.451 202 I N 1.103 121.608 120.570 -0.109 0.000 2.286 202 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 202 I C 2.289 178.350 176.117 -0.093 0.000 1.104 202 I CA 1.004 62.212 61.300 -0.153 0.000 1.397 202 I CB -0.882 37.007 38.000 -0.185 0.000 1.072 202 I HN 0.139 nan 8.210 nan 0.000 0.417 203 E N 1.174 121.352 120.200 -0.037 0.000 2.085 203 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 203 E C 2.064 178.676 176.600 0.020 0.000 0.994 203 E CA 1.204 57.599 56.400 -0.008 0.000 0.801 203 E CB -0.056 29.650 29.700 0.010 0.000 0.743 203 E HN 0.459 nan 8.360 nan 0.000 0.453 204 E N 0.122 120.367 120.200 0.075 0.000 2.085 204 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 204 E C 2.288 178.997 176.600 0.181 0.000 0.994 204 E CA 0.716 57.226 56.400 0.183 0.000 0.801 204 E CB -0.104 29.797 29.700 0.335 0.000 0.743 204 E HN 0.220 nan 8.360 nan 0.000 0.453 205 L N 0.473 121.621 121.223 -0.125 0.000 2.056 205 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 205 L C 2.518 179.292 176.870 -0.159 0.000 1.078 205 L CA 1.131 55.667 54.840 -0.506 0.000 0.749 205 L CB -0.175 41.393 42.059 -0.818 0.000 0.901 205 L HN 0.137 nan 8.230 nan 0.000 0.433 206 R N -0.664 119.778 120.500 -0.096 0.000 2.105 206 R HA -0.192 4.147 4.340 -0.001 0.000 0.239 206 R C 2.179 178.489 176.300 0.018 0.000 1.135 206 R CA 1.201 57.277 56.100 -0.041 0.000 0.967 206 R CB -0.207 30.073 30.300 -0.033 0.000 0.861 206 R HN 0.493 nan 8.270 nan 0.000 0.442 207 Q N -0.246 119.574 119.800 0.034 0.000 2.084 207 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 207 Q C 1.938 177.968 176.000 0.050 0.000 0.978 207 Q CA 1.633 57.451 55.803 0.025 0.000 0.844 207 Q CB -0.469 28.264 28.738 -0.008 0.000 0.898 207 Q HN 0.560 nan 8.270 nan 0.000 0.426 208 H N 0.165 119.267 119.070 0.053 0.000 2.290 208 H HA -0.115 4.441 4.556 -0.001 0.000 0.298 208 H C 1.896 177.342 175.328 0.196 0.000 1.087 208 H CA 1.230 57.355 56.048 0.128 0.000 1.291 208 H CB -0.059 29.736 29.762 0.055 0.000 1.369 208 H HN 0.052 nan 8.280 nan 0.000 0.492 209 L N -0.016 121.329 121.223 0.203 0.000 2.042 209 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 209 L C 2.327 179.332 176.870 0.225 0.000 1.076 209 L CA 1.137 56.069 54.840 0.154 0.000 0.749 209 L CB -1.179 40.898 42.059 0.030 0.000 0.893 209 L HN 0.313 nan 8.230 nan 0.000 0.432 210 L N -0.432 120.883 121.223 0.154 0.000 2.127 210 L HA -0.177 4.162 4.340 -0.001 0.000 0.211 210 L C 2.354 179.300 176.870 0.126 0.000 1.089 210 L CA 1.503 56.411 54.840 0.113 0.000 0.757 210 L CB -0.509 41.586 42.059 0.059 0.000 0.899 210 L HN 0.090 nan 8.230 nan 0.000 0.434 211 R N -2.043 118.555 120.500 0.164 0.000 2.323 211 R HA -0.043 4.297 4.340 -0.001 0.000 0.198 211 R C 0.536 176.790 176.300 -0.077 0.000 0.988 211 R CA 0.649 56.760 56.100 0.018 0.000 1.041 211 R CB -0.417 29.853 30.300 -0.050 0.000 0.926 211 R HN 0.476 nan 8.270 nan 0.000 0.476 212 W N -1.347 119.982 121.300 0.049 0.000 2.684 212 W HA 0.393 5.053 4.660 -0.001 0.000 0.381 212 W C 0.644 177.203 176.519 0.066 0.000 0.975 212 W CA 0.017 57.401 57.345 0.065 0.000 1.789 212 W CB 0.482 29.997 29.460 0.093 0.000 1.161 212 W HN 0.089 nan 8.180 nan 0.000 0.564 213 G N 1.259 110.198 108.800 0.231 0.000 2.165 213 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.226 213 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.226 213 G C -0.644 174.357 174.900 0.169 0.000 1.035 213 G CA -0.373 44.840 45.100 0.189 0.000 0.744 213 G HN 0.066 nan 8.290 nan 0.000 0.501 214 L N 2.250 123.554 121.223 0.134 0.000 2.581 214 L HA 0.436 4.776 4.340 -0.001 0.000 0.241 214 L C 1.283 178.175 176.870 0.036 0.000 1.265 214 L CA 0.020 54.896 54.840 0.060 0.000 0.954 214 L CB 0.449 42.525 42.059 0.028 0.000 1.269 214 L HN 0.443 nan 8.230 nan 0.000 0.475 233 E N 1.990 122.187 120.200 -0.005 0.000 2.134 233 E HA 0.457 4.806 4.350 -0.001 0.000 0.278 233 E C -1.367 175.056 176.600 -0.294 0.000 0.959 233 E CA -0.861 55.430 56.400 -0.181 0.000 0.783 233 E CB 1.386 31.035 29.700 -0.085 0.000 1.095 233 E HN 0.389 nan 8.360 nan 0.000 0.399 234 L N 3.108 124.083 121.223 -0.412 0.000 2.379 234 L HA 0.301 4.640 4.340 -0.001 0.000 0.269 234 L C -0.042 176.370 176.870 -0.763 0.000 1.084 234 L CA -0.385 54.262 54.840 -0.323 0.000 0.802 234 L CB 0.701 42.696 42.059 -0.107 0.000 1.175 234 L HN 0.594 nan 8.230 nan 0.000 0.448 235 H N 2.265 121.228 119.070 -0.179 0.000 2.448 235 H HA 0.233 4.789 4.556 -0.001 0.000 0.237 235 H C -1.889 173.015 175.328 -0.706 0.000 1.391 235 H CA -1.408 54.449 56.048 -0.318 0.000 1.477 235 H CB 1.004 30.688 29.762 -0.131 0.000 1.520 235 H HN 0.356 nan 8.280 nan 0.000 0.502 236 P HA -0.135 nan 4.420 nan 0.000 0.219 236 P C 1.125 178.001 177.300 -0.707 0.000 1.146 236 P CA 1.014 63.133 63.100 -1.635 0.000 0.808 236 P CB 0.608 31.623 31.700 -1.142 0.000 0.779 237 D N -0.096 120.081 120.400 -0.371 0.000 2.092 237 D HA -0.163 4.477 4.640 -0.001 0.000 0.193 237 D C 1.645 177.919 176.300 -0.043 0.000 0.994 237 D CA 1.259 55.170 54.000 -0.148 0.000 0.828 237 D CB -0.521 40.219 40.800 -0.100 0.000 0.963 237 D HN 0.031 nan 8.370 nan 0.000 0.450 238 K N -0.091 120.295 120.400 -0.023 0.000 2.519 238 K HA -0.081 4.238 4.320 -0.001 0.000 0.196 238 K C -0.010 176.772 176.600 0.304 0.000 1.041 238 K CA 0.017 56.377 56.287 0.123 0.000 0.954 238 K CB -0.464 32.131 32.500 0.157 0.000 0.774 238 K HN 0.256 nan 8.250 nan 0.000 0.480 239 W N 2.285 123.611 121.300 0.042 0.000 2.419 239 W HA 0.190 4.849 4.660 -0.001 0.000 0.312 239 W C 0.651 177.188 176.519 0.029 0.000 1.323 239 W CA -0.606 56.763 57.345 0.041 0.000 1.293 239 W CB -0.415 29.056 29.460 0.019 0.000 1.324 239 W HN -0.069 nan 8.180 nan 0.000 0.512 240 T N -0.802 113.893 114.554 0.236 0.000 2.868 240 T HA 0.547 4.897 4.350 -0.001 0.000 0.306 240 T C -0.208 174.551 174.700 0.098 0.000 1.224 240 T CA -1.109 61.077 62.100 0.142 0.000 1.012 240 T CB 1.150 70.085 68.868 0.111 0.000 1.221 240 T HN 0.400 nan 8.240 nan 0.000 0.499 241 V N -0.109 119.855 119.914 0.083 0.000 2.953 241 V HA 0.284 4.404 4.120 -0.001 0.000 0.304 241 V C 0.423 176.546 176.094 0.048 0.000 1.138 241 V CA -0.213 62.128 62.300 0.067 0.000 1.266 241 V CB -0.072 31.807 31.823 0.092 0.000 0.923 241 V HN 1.020 nan 8.190 nan 0.000 0.505 242 Q N 6.132 125.943 119.800 0.018 0.000 2.681 242 Q HA 0.409 4.748 4.340 -0.001 0.000 0.222 242 Q C -2.322 173.727 176.000 0.081 0.000 1.258 242 Q CA -2.290 53.529 55.803 0.027 0.000 1.014 242 Q CB 0.343 29.061 28.738 -0.032 0.000 1.384 242 Q HN 0.813 nan 8.270 nan 0.000 0.570 243 P HA 0.008 nan 4.420 nan 0.000 0.268 243 P C -0.129 177.231 177.300 0.100 0.000 1.205 243 P CA 0.042 63.196 63.100 0.091 0.000 0.771 243 P CB 0.743 32.469 31.700 0.043 0.000 0.858 244 I N 2.436 123.075 120.570 0.116 0.000 2.742 244 I HA -0.059 4.111 4.170 -0.001 0.000 0.287 244 I C 0.815 176.944 176.117 0.021 0.000 1.186 244 I CA 0.205 61.553 61.300 0.080 0.000 1.417 244 I CB 0.212 38.239 38.000 0.045 0.000 1.377 244 I HN 0.145 nan 8.210 nan 0.000 0.556 245 V N 6.707 126.643 119.914 0.036 0.000 2.347 245 V HA 0.471 4.590 4.120 -0.001 0.000 0.280 245 V C -0.205 175.912 176.094 0.038 0.000 1.021 245 V CA -0.820 61.498 62.300 0.030 0.000 0.847 245 V CB 1.190 33.035 31.823 0.037 0.000 0.990 245 V HN 0.449 nan 8.190 nan 0.000 0.444 246 L N 7.412 128.658 121.223 0.039 0.000 2.281 246 L HA 0.487 4.827 4.340 -0.001 0.000 0.285 246 L C -1.588 175.354 176.870 0.121 0.000 1.074 246 L CA -1.616 53.272 54.840 0.081 0.000 0.817 246 L CB 1.040 43.135 42.059 0.060 0.000 1.168 246 L HN 0.488 nan 8.230 nan 0.000 0.434 247 P HA 0.004 nan 4.420 nan 0.000 0.270 247 P C -0.954 176.434 177.300 0.147 0.000 1.227 247 P CA -0.251 62.907 63.100 0.096 0.000 0.788 247 P CB 0.433 32.142 31.700 0.013 0.000 0.926 248 E N -0.048 120.164 120.200 0.019 0.000 2.489 248 E HA 0.439 4.788 4.350 -0.001 0.000 0.232 248 E C -0.332 176.199 176.600 -0.115 0.000 0.990 248 E CA -0.876 55.550 56.400 0.043 0.000 0.768 248 E CB 1.078 30.796 29.700 0.031 0.000 1.270 248 E HN 0.249 nan 8.360 nan 0.000 0.423 249 K N 1.823 122.031 120.400 -0.320 0.000 2.211 249 K HA 0.208 4.528 4.320 -0.001 0.000 0.237 249 K C -0.116 176.212 176.600 -0.453 0.000 1.002 249 K CA -0.574 55.330 56.287 -0.639 0.000 0.885 249 K CB 1.139 32.801 32.500 -1.397 0.000 1.136 249 K HN 0.285 nan 8.250 nan 0.000 0.448 250 D N -0.140 120.033 120.400 -0.378 0.000 2.255 250 D HA -0.070 4.569 4.640 -0.001 0.000 0.224 250 D C 0.362 176.583 176.300 -0.131 0.000 0.997 250 D CA 0.677 54.568 54.000 -0.181 0.000 0.906 250 D CB -0.229 40.487 40.800 -0.140 0.000 1.047 250 D HN 0.478 nan 8.370 nan 0.000 0.458 251 S N -0.713 114.895 115.700 -0.154 0.000 2.501 251 S HA 0.459 4.928 4.470 -0.001 0.000 0.301 251 S C -1.186 173.344 174.600 -0.116 0.000 1.096 251 S CA -0.926 57.243 58.200 -0.052 0.000 1.063 251 S CB 1.356 64.552 63.200 -0.006 0.000 1.042 251 S HN 0.175 nan 8.310 nan 0.000 0.494 252 W N 2.049 123.347 121.300 -0.002 0.000 2.417 252 W HA 0.502 5.161 4.660 -0.001 0.000 0.317 252 W C 0.919 177.438 176.519 -0.001 0.000 1.121 252 W CA -0.417 56.927 57.345 -0.002 0.000 1.208 252 W CB 1.617 31.076 29.460 -0.002 0.000 1.253 252 W HN 0.883 nan 8.180 nan 0.000 0.533 253 T N -1.528 113.162 114.554 0.227 0.000 2.881 253 T HA 0.266 4.616 4.350 -0.001 0.000 0.278 253 T C 0.893 175.682 174.700 0.149 0.000 0.982 253 T CA -0.791 61.394 62.100 0.142 0.000 0.989 253 T CB 1.146 70.063 68.868 0.083 0.000 1.058 253 T HN 0.224 nan 8.240 nan 0.000 0.529 254 V N 1.685 121.655 119.914 0.093 0.000 2.255 254 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 254 V C 2.887 179.028 176.094 0.079 0.000 1.051 254 V CA 2.533 64.875 62.300 0.071 0.000 1.018 254 V CB -1.434 30.418 31.823 0.047 0.000 0.641 254 V HN 1.026 nan 8.190 nan 0.000 0.445 255 N N 0.497 119.241 118.700 0.073 0.000 2.091 255 N HA -0.230 4.510 4.740 -0.001 0.000 0.193 255 N C 1.448 177.020 175.510 0.104 0.000 1.021 255 N CA 2.112 55.205 53.050 0.071 0.000 0.862 255 N CB -0.312 38.206 38.487 0.052 0.000 1.018 255 N HN 0.504 nan 8.380 nan 0.000 0.429 256 D N -0.298 120.190 120.400 0.148 0.000 2.117 256 D HA -0.066 4.574 4.640 -0.001 0.000 0.198 256 D C 1.966 178.442 176.300 0.293 0.000 0.982 256 D CA 0.850 54.993 54.000 0.238 0.000 0.828 256 D CB -0.195 40.795 40.800 0.318 0.000 0.967 256 D HN 0.439 nan 8.370 nan 0.000 0.464 257 I N 0.689 121.388 120.570 0.214 0.000 2.353 257 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 257 I C 2.421 178.562 176.117 0.040 0.000 1.119 257 I CA 0.733 62.068 61.300 0.058 0.000 1.417 257 I CB -0.143 37.841 38.000 -0.026 0.000 1.078 257 I HN -0.064 nan 8.210 nan 0.000 0.421 258 Q N 0.829 120.668 119.800 0.065 0.000 2.096 258 Q HA -0.224 4.115 4.340 -0.001 0.000 0.204 258 Q C 2.149 178.203 176.000 0.089 0.000 0.982 258 Q CA 1.409 57.249 55.803 0.062 0.000 0.850 258 Q CB -0.087 28.688 28.738 0.063 0.000 0.901 258 Q HN 0.458 nan 8.270 nan 0.000 0.422 259 K N 0.432 120.901 120.400 0.114 0.000 2.148 259 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 259 K C 2.064 178.749 176.600 0.141 0.000 1.050 259 K CA 0.615 56.988 56.287 0.143 0.000 0.942 259 K CB -0.052 32.528 32.500 0.132 0.000 0.724 259 K HN 0.254 nan 8.250 nan 0.000 0.446 260 L N 0.894 122.185 121.223 0.112 0.000 2.072 260 L HA -0.147 4.192 4.340 -0.001 0.000 0.205 260 L C 2.178 179.045 176.870 -0.006 0.000 1.079 260 L CA 0.839 55.716 54.840 0.061 0.000 0.752 260 L CB -0.056 42.006 42.059 0.004 0.000 0.906 260 L HN -0.060 nan 8.230 nan 0.000 0.436 261 V N -0.228 119.679 119.914 -0.011 0.000 2.358 261 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 261 V C 2.637 178.709 176.094 -0.037 0.000 1.047 261 V CA 1.809 64.089 62.300 -0.033 0.000 1.035 261 V CB -1.276 30.534 31.823 -0.021 0.000 0.658 261 V HN 0.605 nan 8.190 nan 0.000 0.452 262 G N -0.364 108.451 108.800 0.025 0.000 2.446 262 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.217 262 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.217 262 G C 1.656 176.387 174.900 -0.282 0.000 1.168 262 G CA 1.207 46.328 45.100 0.035 0.000 0.771 262 G HN 0.488 nan 8.290 nan 0.000 0.551 263 K N -0.172 120.107 120.400 -0.202 0.000 2.057 263 K HA 0.078 4.397 4.320 -0.001 0.000 0.207 263 K C 2.508 178.930 176.600 -0.297 0.000 1.049 263 K CA 0.800 56.842 56.287 -0.409 0.000 0.931 263 K CB -0.229 32.240 32.500 -0.051 0.000 0.714 263 K HN 0.340 nan 8.250 nan 0.000 0.440 264 L N 0.809 121.931 121.223 -0.169 0.000 2.156 264 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 264 L C 2.183 178.970 176.870 -0.138 0.000 1.095 264 L CA 0.965 55.728 54.840 -0.128 0.000 0.770 264 L CB -0.403 41.598 42.059 -0.098 0.000 0.914 264 L HN 0.301 nan 8.230 nan 0.000 0.439 265 N N -0.208 118.392 118.700 -0.166 0.000 2.244 265 N HA -0.264 4.476 4.740 -0.001 0.000 0.183 265 N C 1.787 177.184 175.510 -0.188 0.000 1.016 265 N CA 1.124 54.086 53.050 -0.148 0.000 0.866 265 N CB -0.186 38.232 38.487 -0.116 0.000 0.980 265 N HN 0.454 nan 8.380 nan 0.000 0.430 266 W N 1.305 122.248 121.300 -0.596 0.000 2.378 266 W HA -0.106 4.553 4.660 -0.001 0.000 0.313 266 W C 1.849 178.185 176.519 -0.305 0.000 1.197 266 W CA 1.739 58.701 57.345 -0.638 0.000 1.304 266 W CB -0.737 27.971 29.460 -1.253 0.000 1.148 266 W HN 0.169 nan 8.180 nan 0.000 0.494 267 A N 1.328 124.056 122.820 -0.154 0.000 1.948 267 A HA -0.303 4.017 4.320 -0.001 0.000 0.220 267 A C 2.088 179.638 177.584 -0.057 0.000 1.177 267 A CA 3.122 55.120 52.037 -0.065 0.000 0.636 267 A CB -1.373 17.611 19.000 -0.028 0.000 0.815 267 A HN 0.471 nan 8.150 nan 0.000 0.449 268 S N -0.355 115.286 115.700 -0.097 0.000 2.474 268 S HA -0.163 4.307 4.470 -0.001 0.000 0.235 268 S C 1.642 176.189 174.600 -0.088 0.000 0.997 268 S CA 1.058 59.221 58.200 -0.061 0.000 0.949 268 S CB -0.405 62.757 63.200 -0.064 0.000 0.766 268 S HN 0.690 nan 8.310 nan 0.000 0.517 269 Q N 0.681 120.387 119.800 -0.157 0.000 2.291 269 Q HA 0.149 4.489 4.340 -0.001 0.000 0.205 269 Q C 1.947 177.862 176.000 -0.142 0.000 0.970 269 Q CA 0.957 56.676 55.803 -0.139 0.000 0.876 269 Q CB -0.308 28.369 28.738 -0.102 0.000 0.935 269 Q HN 0.647 nan 8.270 nan 0.000 0.455 270 I N -1.609 118.853 120.570 -0.180 0.000 3.136 270 I HA -0.023 4.147 4.170 -0.001 0.000 0.262 270 I C 0.077 176.047 176.117 -0.244 0.000 1.132 270 I CA 0.129 61.280 61.300 -0.248 0.000 1.450 270 I CB 0.389 38.172 38.000 -0.361 0.000 1.315 270 I HN -0.052 nan 8.210 nan 0.000 0.460 271 Y N 3.655 123.902 120.300 -0.089 0.000 2.385 271 Y HA 0.303 4.853 4.550 -0.001 0.000 0.341 271 Y C -2.147 173.733 175.900 -0.033 0.000 0.965 271 Y CA -2.911 55.165 58.100 -0.039 0.000 1.180 271 Y CB 0.059 38.503 38.460 -0.027 0.000 1.139 271 Y HN -0.020 nan 8.280 nan 0.000 0.502 272 P HA 0.065 nan 4.420 nan 0.000 0.264 272 P C 0.845 178.196 177.300 0.086 0.000 1.193 272 P CA 0.983 64.121 63.100 0.063 0.000 0.763 272 P CB 0.960 32.682 31.700 0.036 0.000 0.810 273 G N 2.687 111.515 108.800 0.047 0.000 2.192 273 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.193 273 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.193 273 G C 0.051 174.958 174.900 0.012 0.000 0.999 273 G CA -0.576 44.545 45.100 0.034 0.000 0.659 273 G HN 0.461 nan 8.290 nan 0.000 0.503 274 I N 1.672 122.247 120.570 0.009 0.000 2.533 274 I HA 0.300 4.469 4.170 -0.001 0.000 0.284 274 I C 0.564 176.662 176.117 -0.031 0.000 1.109 274 I CA 0.525 61.812 61.300 -0.021 0.000 1.412 274 I CB 0.678 38.661 38.000 -0.027 0.000 1.396 274 I HN 0.121 nan 8.210 nan 0.000 0.543 275 K N 4.860 125.236 120.400 -0.040 0.000 2.318 275 K HA 0.600 4.920 4.320 -0.001 0.000 0.249 275 K C 0.073 176.641 176.600 -0.054 0.000 0.942 275 K CA -0.651 55.611 56.287 -0.041 0.000 0.808 275 K CB 2.910 35.389 32.500 -0.035 0.000 1.189 275 K HN 0.278 nan 8.250 nan 0.000 0.428 276 V N 1.126 121.008 119.914 -0.052 0.000 3.426 276 V HA -0.007 4.113 4.120 -0.001 0.000 0.271 276 V C 1.579 177.638 176.094 -0.058 0.000 1.530 276 V CA -0.069 62.194 62.300 -0.061 0.000 1.021 276 V CB 0.240 32.029 31.823 -0.057 0.000 0.824 276 V HN 0.625 nan 8.190 nan 0.000 0.432 277 R N 1.002 121.473 120.500 -0.047 0.000 2.115 277 R HA -0.180 4.159 4.340 -0.001 0.000 0.239 277 R C 2.174 178.444 176.300 -0.050 0.000 1.133 277 R CA 1.687 57.762 56.100 -0.042 0.000 0.935 277 R CB -0.754 29.526 30.300 -0.034 0.000 0.853 277 R HN 0.438 nan 8.270 nan 0.000 0.433 278 Q N 0.413 120.180 119.800 -0.055 0.000 2.248 278 Q HA -0.138 4.201 4.340 -0.001 0.000 0.208 278 Q C 2.152 178.104 176.000 -0.080 0.000 0.984 278 Q CA 1.037 56.803 55.803 -0.061 0.000 0.875 278 Q CB -0.372 28.329 28.738 -0.062 0.000 0.910 278 Q HN 0.203 nan 8.270 nan 0.000 0.433 279 L N 0.174 121.341 121.223 -0.095 0.000 2.102 279 L HA -0.083 4.256 4.340 -0.001 0.000 0.202 279 L C 2.454 179.264 176.870 -0.101 0.000 1.076 279 L CA 1.465 56.229 54.840 -0.127 0.000 0.761 279 L CB -0.494 41.474 42.059 -0.152 0.000 0.921 279 L HN 0.421 nan 8.230 nan 0.000 0.444 280 C N -2.112 117.145 119.300 -0.073 0.000 2.500 280 C HA 0.040 4.500 4.460 -0.001 0.000 0.273 280 C C 2.360 177.325 174.990 -0.041 0.000 1.428 280 C CA -0.393 58.594 59.018 -0.051 0.000 1.766 280 C CB -1.190 26.527 27.740 -0.037 0.000 1.817 280 C HN 0.388 nan 8.230 nan 0.000 0.543 281 K N 1.232 121.605 120.400 -0.044 0.000 2.160 281 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 281 K C 1.881 178.460 176.600 -0.035 0.000 1.047 281 K CA 1.465 57.731 56.287 -0.035 0.000 0.930 281 K CB -0.313 32.165 32.500 -0.037 0.000 0.720 281 K HN 0.610 nan 8.250 nan 0.000 0.450 282 L N 0.674 121.869 121.223 -0.048 0.000 2.093 282 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 282 L C 1.112 177.966 176.870 -0.026 0.000 1.085 282 L CA 0.683 55.497 54.840 -0.044 0.000 0.755 282 L CB -0.249 41.767 42.059 -0.072 0.000 0.904 282 L HN 0.109 nan 8.230 nan 0.000 0.435 283 L N 1.202 122.410 121.223 -0.025 0.000 2.399 283 L HA 0.164 4.504 4.340 -0.001 0.000 0.257 283 L C 0.052 176.918 176.870 -0.007 0.000 1.236 283 L CA -0.157 54.676 54.840 -0.010 0.000 1.144 283 L CB -0.289 41.766 42.059 -0.008 0.000 1.379 283 L HN 0.067 nan 8.230 nan 0.000 0.414 284 R N 1.560 122.057 120.500 -0.005 0.000 2.437 284 R HA 0.770 5.109 4.340 -0.001 0.000 0.310 284 R C 0.160 176.461 176.300 0.001 0.000 0.955 284 R CA 0.437 56.535 56.100 -0.004 0.000 0.851 284 R CB 1.600 31.896 30.300 -0.007 0.000 1.161 284 R HN 0.509 nan 8.270 nan 0.000 0.446 285 G N 1.335 110.136 108.800 0.002 0.000 2.512 285 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.210 285 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.210 285 G C -0.906 173.998 174.900 0.007 0.000 1.295 285 G CA -0.284 44.818 45.100 0.004 0.000 0.934 285 G HN 0.969 nan 8.290 nan 0.000 0.554 286 T N -1.135 113.424 114.554 0.008 0.000 3.155 286 T HA 0.673 5.022 4.350 -0.001 0.000 0.384 286 T C -0.140 174.566 174.700 0.011 0.000 1.351 286 T CA -0.516 61.590 62.100 0.010 0.000 1.198 286 T CB 1.060 69.934 68.868 0.009 0.000 1.106 286 T HN 0.635 nan 8.240 nan 0.000 0.564 287 K N 1.947 122.355 120.400 0.013 0.000 2.095 287 K HA 0.727 5.047 4.320 -0.001 0.000 0.252 287 K C 0.389 176.999 176.600 0.017 0.000 0.977 287 K CA -0.811 55.485 56.287 0.015 0.000 0.900 287 K CB 1.892 34.402 32.500 0.016 0.000 1.060 287 K HN 0.715 nan 8.250 nan 0.000 0.449 288 A N 2.107 124.937 122.820 0.017 0.000 2.425 288 A HA 0.128 4.447 4.320 -0.001 0.000 0.249 288 A C 1.450 179.048 177.584 0.022 0.000 1.084 288 A CA -0.216 51.831 52.037 0.017 0.000 0.781 288 A CB -0.010 18.999 19.000 0.015 0.000 1.019 288 A HN 0.779 nan 8.150 nan 0.000 0.490 289 L N 1.631 122.867 121.223 0.022 0.000 2.141 289 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 289 L C 2.661 179.549 176.870 0.030 0.000 1.094 289 L CA 1.939 56.795 54.840 0.027 0.000 0.763 289 L CB -0.536 41.537 42.059 0.024 0.000 0.908 289 L HN 0.991 nan 8.230 nan 0.000 0.437 290 T N -3.385 111.183 114.554 0.023 0.000 3.148 290 T HA -0.058 4.292 4.350 -0.001 0.000 0.253 290 T C 0.643 175.359 174.700 0.026 0.000 1.134 290 T CA -0.231 61.882 62.100 0.022 0.000 1.051 290 T CB -0.211 68.665 68.868 0.013 0.000 0.959 290 T HN 0.288 nan 8.240 nan 0.000 0.525 291 E N 1.172 121.390 120.200 0.031 0.000 2.338 291 E HA 0.330 4.679 4.350 -0.001 0.000 0.272 291 E C -0.918 175.710 176.600 0.046 0.000 1.029 291 E CA -0.651 55.768 56.400 0.032 0.000 0.872 291 E CB 0.969 30.686 29.700 0.029 0.000 1.015 291 E HN 0.104 nan 8.360 nan 0.000 0.417 292 V N 7.020 126.960 119.914 0.045 0.000 2.385 292 V HA 0.208 4.327 4.120 -0.001 0.000 0.269 292 V C 0.263 176.396 176.094 0.064 0.000 1.043 292 V CA -0.279 62.058 62.300 0.062 0.000 0.906 292 V CB 0.599 32.451 31.823 0.049 0.000 0.995 292 V HN 0.630 nan 8.190 nan 0.000 0.467 293 I N 8.166 128.788 120.570 0.086 0.000 2.389 293 I HA 0.570 4.739 4.170 -0.001 0.000 0.288 293 I C -2.084 174.081 176.117 0.079 0.000 0.999 293 I CA -2.388 58.950 61.300 0.064 0.000 1.129 293 I CB 2.486 40.512 38.000 0.043 0.000 1.288 293 I HN 0.458 nan 8.210 nan 0.000 0.444 294 P HA 0.129 nan 4.420 nan 0.000 0.269 294 P C -0.973 176.343 177.300 0.026 0.000 1.215 294 P CA -0.187 62.950 63.100 0.061 0.000 0.780 294 P CB 0.988 32.712 31.700 0.040 0.000 0.898 295 L N 1.934 123.174 121.223 0.028 0.000 2.292 295 L HA 0.193 4.532 4.340 -0.001 0.000 0.284 295 L C 0.961 177.809 176.870 -0.037 0.000 1.065 295 L CA -0.324 54.489 54.840 -0.046 0.000 0.806 295 L CB 0.892 42.912 42.059 -0.065 0.000 1.175 295 L HN 0.397 nan 8.230 nan 0.000 0.431 296 T N 2.074 116.592 114.554 -0.061 0.000 2.900 296 T HA -0.009 4.340 4.350 -0.001 0.000 0.307 296 T C 1.070 175.746 174.700 -0.039 0.000 1.065 296 T CA -0.519 61.555 62.100 -0.044 0.000 1.105 296 T CB 0.966 69.802 68.868 -0.052 0.000 0.979 296 T HN 0.545 nan 8.240 nan 0.000 0.544 297 E N 1.297 121.482 120.200 -0.025 0.000 2.097 297 E HA -0.160 4.189 4.350 -0.001 0.000 0.196 297 E C 2.090 178.673 176.600 -0.029 0.000 1.000 297 E CA 1.265 57.653 56.400 -0.020 0.000 0.804 297 E CB -0.008 29.683 29.700 -0.014 0.000 0.740 297 E HN 0.508 nan 8.360 nan 0.000 0.454 298 E N -0.083 120.095 120.200 -0.036 0.000 2.112 298 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 298 E C 2.062 178.627 176.600 -0.058 0.000 0.979 298 E CA 0.942 57.318 56.400 -0.040 0.000 0.814 298 E CB -0.262 29.416 29.700 -0.037 0.000 0.762 298 E HN 0.262 nan 8.360 nan 0.000 0.460 299 A N 1.594 124.368 122.820 -0.077 0.000 1.902 299 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 299 A C 1.977 179.492 177.584 -0.116 0.000 1.181 299 A CA 1.541 53.510 52.037 -0.114 0.000 0.623 299 A CB -0.441 18.465 19.000 -0.156 0.000 0.818 299 A HN 0.203 nan 8.150 nan 0.000 0.443 300 E N -0.907 119.240 120.200 -0.088 0.000 2.208 300 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 300 E C 1.847 178.423 176.600 -0.040 0.000 0.988 300 E CA 0.903 57.267 56.400 -0.061 0.000 0.828 300 E CB -0.153 29.531 29.700 -0.026 0.000 0.763 300 E HN 0.526 nan 8.360 nan 0.000 0.478 301 L N 1.368 122.567 121.223 -0.039 0.000 2.068 301 L HA -0.097 4.243 4.340 -0.001 0.000 0.204 301 L C 2.235 179.082 176.870 -0.038 0.000 1.076 301 L CA 1.789 56.611 54.840 -0.030 0.000 0.753 301 L CB -0.283 41.760 42.059 -0.026 0.000 0.910 301 L HN -0.003 nan 8.230 nan 0.000 0.439 302 E N -0.617 119.552 120.200 -0.050 0.000 2.049 302 E HA -0.299 4.050 4.350 -0.001 0.000 0.198 302 E C 2.212 178.774 176.600 -0.062 0.000 1.007 302 E CA 1.833 58.200 56.400 -0.056 0.000 0.809 302 E CB -0.312 29.347 29.700 -0.069 0.000 0.749 302 E HN 0.396 nan 8.360 nan 0.000 0.450 303 L N 0.684 121.860 121.223 -0.078 0.000 2.043 303 L HA -0.178 4.161 4.340 -0.001 0.000 0.212 303 L C 2.225 179.071 176.870 -0.041 0.000 1.075 303 L CA 2.291 57.086 54.840 -0.075 0.000 0.752 303 L CB -0.770 41.230 42.059 -0.098 0.000 0.891 303 L HN 0.239 nan 8.230 nan 0.000 0.432 304 A N -1.121 121.681 122.820 -0.029 0.000 1.898 304 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 304 A C 2.159 179.729 177.584 -0.023 0.000 1.181 304 A CA 1.582 53.610 52.037 -0.015 0.000 0.620 304 A CB -0.566 18.429 19.000 -0.008 0.000 0.819 304 A HN 0.562 nan 8.150 nan 0.000 0.442 305 E N -0.173 120.010 120.200 -0.028 0.000 2.204 305 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 305 E C 1.737 178.315 176.600 -0.038 0.000 0.989 305 E CA 1.173 57.556 56.400 -0.027 0.000 0.824 305 E CB -0.221 29.464 29.700 -0.025 0.000 0.756 305 E HN 0.750 nan 8.360 nan 0.000 0.477 306 N N 0.241 118.911 118.700 -0.050 0.000 2.207 306 N HA -0.052 4.688 4.740 -0.001 0.000 0.182 306 N C 1.762 177.219 175.510 -0.089 0.000 1.020 306 N CA 0.361 53.367 53.050 -0.073 0.000 0.858 306 N CB 0.100 38.540 38.487 -0.079 0.000 0.991 306 N HN -0.033 nan 8.380 nan 0.000 0.427 307 R N 1.211 121.674 120.500 -0.063 0.000 2.127 307 R HA -0.157 4.183 4.340 -0.001 0.000 0.238 307 R C 2.056 178.323 176.300 -0.054 0.000 1.134 307 R CA 1.016 57.083 56.100 -0.055 0.000 0.975 307 R CB -0.122 30.165 30.300 -0.021 0.000 0.865 307 R HN 0.413 nan 8.270 nan 0.000 0.447 308 E N 1.007 121.183 120.200 -0.041 0.000 2.058 308 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 308 E C 1.855 178.430 176.600 -0.042 0.000 0.997 308 E CA 1.466 57.848 56.400 -0.030 0.000 0.801 308 E CB -0.118 29.571 29.700 -0.019 0.000 0.746 308 E HN 0.356 nan 8.360 nan 0.000 0.450 309 I N 0.818 121.347 120.570 -0.067 0.000 2.315 309 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 309 I C 2.218 178.231 176.117 -0.174 0.000 1.117 309 I CA 0.356 61.613 61.300 -0.071 0.000 1.404 309 I CB -0.148 37.811 38.000 -0.067 0.000 1.071 309 I HN 0.206 nan 8.210 nan 0.000 0.419 310 L N 0.885 121.927 121.223 -0.302 0.000 2.291 310 L HA -0.142 4.198 4.340 -0.001 0.000 0.214 310 L C 2.364 179.148 176.870 -0.144 0.000 1.120 310 L CA 1.547 56.113 54.840 -0.458 0.000 0.799 310 L CB -1.353 40.485 42.059 -0.368 0.000 0.925 310 L HN 0.308 nan 8.230 nan 0.000 0.446 311 K N -0.114 120.250 120.400 -0.061 0.000 2.097 311 K HA -0.095 4.225 4.320 -0.001 0.000 0.205 311 K C 0.578 177.208 176.600 0.049 0.000 1.050 311 K CA 0.716 57.006 56.287 0.005 0.000 0.938 311 K CB 0.398 32.900 32.500 0.002 0.000 0.718 311 K HN 0.248 nan 8.250 nan 0.000 0.442 312 E N 1.405 121.643 120.200 0.063 0.000 2.322 312 E HA 0.200 4.549 4.350 -0.001 0.000 0.257 312 E C -2.246 174.452 176.600 0.163 0.000 1.155 312 E CA -2.155 54.300 56.400 0.092 0.000 0.936 312 E CB 0.145 29.886 29.700 0.068 0.000 1.130 312 E HN 0.208 nan 8.360 nan 0.000 0.465 313 P HA 0.078 nan 4.420 nan 0.000 0.274 313 P C -0.178 177.182 177.300 0.100 0.000 1.246 313 P CA -0.320 62.842 63.100 0.103 0.000 0.795 313 P CB 0.491 32.216 31.700 0.043 0.000 1.006 314 V N 2.438 122.346 119.914 -0.010 0.000 2.521 314 V HA -0.014 4.106 4.120 -0.001 0.000 0.286 314 V C 0.876 176.958 176.094 -0.020 0.000 1.034 314 V CA 0.063 62.289 62.300 -0.123 0.000 1.045 314 V CB -0.777 30.848 31.823 -0.330 0.000 0.974 314 V HN 0.579 nan 8.190 nan 0.000 0.480 315 H N 3.674 122.703 119.070 -0.069 0.000 2.819 315 H HA 0.468 5.023 4.556 -0.001 0.000 0.303 315 H C 0.982 176.283 175.328 -0.045 0.000 1.058 315 H CA 0.358 56.383 56.048 -0.038 0.000 1.471 315 H CB 0.653 30.425 29.762 0.017 0.000 1.480 315 H HN 0.883 nan 8.280 nan 0.000 0.517 316 G N 3.430 112.268 108.800 0.064 0.000 2.195 316 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.224 316 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.224 316 G C -0.398 174.523 174.900 0.034 0.000 0.990 316 G CA 0.096 45.190 45.100 -0.010 0.000 0.639 316 G HN 0.653 nan 8.290 nan 0.000 0.514 317 V N 1.199 121.032 119.914 -0.134 0.000 2.407 317 V HA 0.749 4.868 4.120 -0.001 0.000 0.278 317 V C -0.261 175.644 176.094 -0.316 0.000 1.037 317 V CA -0.438 61.785 62.300 -0.128 0.000 0.900 317 V CB 1.005 32.754 31.823 -0.124 0.000 0.983 317 V HN 0.274 nan 8.190 nan 0.000 0.459 318 Y N 2.577 122.907 120.300 0.050 0.000 2.553 318 Y HA 0.431 4.980 4.550 -0.001 0.000 0.347 318 Y C -0.530 175.424 175.900 0.091 0.000 1.019 318 Y CA -0.998 57.156 58.100 0.089 0.000 1.032 318 Y CB 1.872 40.369 38.460 0.061 0.000 1.284 318 Y HN 0.610 nan 8.280 nan 0.000 0.466 319 Y N 2.844 123.257 120.300 0.189 0.000 2.436 319 Y HA 0.214 4.764 4.550 -0.001 0.000 0.336 319 Y C -0.371 175.552 175.900 0.039 0.000 1.049 319 Y CA -0.667 57.461 58.100 0.046 0.000 1.294 319 Y CB 0.365 38.893 38.460 0.112 0.000 1.179 319 Y HN 0.493 nan 8.280 nan 0.000 0.520 320 D N 9.299 129.344 120.400 -0.592 0.000 2.373 320 D HA 0.239 4.879 4.640 -0.001 0.000 0.227 320 D C -1.952 173.756 176.300 -0.987 0.000 1.091 320 D CA -2.539 51.117 54.000 -0.575 0.000 0.840 320 D CB 1.750 42.373 40.800 -0.294 0.000 1.060 320 D HN 0.368 nan 8.370 nan 0.000 0.502 321 P HA -0.106 nan 4.420 nan 0.000 0.225 321 P C 0.955 178.101 177.300 -0.257 0.000 1.148 321 P CA 0.636 63.396 63.100 -0.567 0.000 0.779 321 P CB 0.173 31.779 31.700 -0.157 0.000 0.780 322 S N -2.527 113.030 115.700 -0.238 0.000 2.528 322 S HA 0.104 4.574 4.470 -0.001 0.000 0.219 322 S C 0.904 175.423 174.600 -0.135 0.000 0.985 322 S CA 0.044 58.157 58.200 -0.145 0.000 0.914 322 S CB -0.343 62.785 63.200 -0.121 0.000 0.776 322 S HN -0.010 nan 8.310 nan 0.000 0.526 323 K N 1.689 121.976 120.400 -0.188 0.000 2.123 323 K HA 0.383 4.703 4.320 -0.001 0.000 0.248 323 K C -0.951 175.579 176.600 -0.116 0.000 0.969 323 K CA -0.656 55.545 56.287 -0.143 0.000 0.882 323 K CB 0.728 33.131 32.500 -0.162 0.000 1.080 323 K HN 0.046 nan 8.250 nan 0.000 0.441 324 D N 1.705 122.053 120.400 -0.085 0.000 2.341 324 D HA 0.121 4.761 4.640 -0.001 0.000 0.245 324 D C -0.150 176.066 176.300 -0.139 0.000 1.106 324 D CA 0.030 53.982 54.000 -0.080 0.000 0.905 324 D CB 0.667 41.430 40.800 -0.062 0.000 1.202 324 D HN 0.284 nan 8.370 nan 0.000 0.426 325 L N 2.120 123.239 121.223 -0.173 0.000 2.334 325 L HA 0.350 4.689 4.340 -0.001 0.000 0.277 325 L C 0.059 176.715 176.870 -0.357 0.000 1.075 325 L CA -0.609 54.050 54.840 -0.301 0.000 0.804 325 L CB 0.862 42.712 42.059 -0.347 0.000 1.174 325 L HN 0.115 nan 8.230 nan 0.000 0.438 326 I N 1.976 122.236 120.570 -0.517 0.000 2.646 326 I HA 0.660 4.830 4.170 -0.001 0.000 0.299 326 I C -0.106 175.561 176.117 -0.751 0.000 1.036 326 I CA -0.623 60.298 61.300 -0.631 0.000 1.074 326 I CB 1.839 39.357 38.000 -0.804 0.000 1.258 326 I HN 0.589 nan 8.210 nan 0.000 0.430 327 A N 4.723 127.151 122.820 -0.653 0.000 2.381 327 A HA 0.666 4.985 4.320 -0.001 0.000 0.299 327 A C -0.691 176.758 177.584 -0.225 0.000 1.049 327 A CA -0.605 51.120 52.037 -0.521 0.000 0.715 327 A CB 1.371 19.851 19.000 -0.866 0.000 1.222 327 A HN 0.746 nan 8.150 nan 0.000 0.428 328 E N 1.618 121.814 120.200 -0.007 0.000 2.179 328 E HA 0.596 4.946 4.350 -0.001 0.000 0.275 328 E C -1.086 175.609 176.600 0.158 0.000 0.945 328 E CA -0.442 56.026 56.400 0.114 0.000 0.792 328 E CB 2.074 31.902 29.700 0.214 0.000 1.125 328 E HN 0.607 nan 8.360 nan 0.000 0.397 329 I N 2.607 123.281 120.570 0.173 0.000 2.465 329 I HA 0.206 4.376 4.170 -0.001 0.000 0.291 329 I C -0.730 175.524 176.117 0.228 0.000 1.014 329 I CA -0.911 60.532 61.300 0.238 0.000 1.093 329 I CB 1.772 39.915 38.000 0.239 0.000 1.267 329 I HN 0.324 nan 8.210 nan 0.000 0.431 330 Q N 4.785 124.721 119.800 0.227 0.000 2.282 330 Q HA 0.367 4.706 4.340 -0.001 0.000 0.260 330 Q C -0.530 175.560 176.000 0.150 0.000 0.964 330 Q CA -0.722 55.174 55.803 0.155 0.000 0.880 330 Q CB 2.142 30.927 28.738 0.077 0.000 1.286 330 Q HN 0.338 nan 8.270 nan 0.000 0.445 331 K N 2.041 122.434 120.400 -0.012 0.000 2.316 331 K HA 0.062 4.382 4.320 -0.001 0.000 0.289 331 K C -0.013 176.352 176.600 -0.391 0.000 1.070 331 K CA -0.048 55.945 56.287 -0.490 0.000 0.928 331 K CB 0.639 32.835 32.500 -0.506 0.000 1.039 331 K HN 0.549 nan 8.250 nan 0.000 0.480 332 Q N 2.487 122.012 119.800 -0.459 0.000 2.356 332 Q HA 0.128 4.468 4.340 -0.001 0.000 0.205 332 Q C 0.550 176.386 176.000 -0.273 0.000 0.901 332 Q CA 0.607 56.249 55.803 -0.269 0.000 0.938 332 Q CB 0.774 29.412 28.738 -0.165 0.000 1.081 332 Q HN 1.020 nan 8.270 nan 0.000 0.517 333 G N 1.253 109.820 108.800 -0.388 0.000 2.781 333 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.683 333 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.683 333 G C -0.445 174.328 174.900 -0.211 0.000 1.390 333 G CA -0.189 44.752 45.100 -0.266 0.000 0.850 333 G HN 0.252 nan 8.290 nan 0.000 0.557 334 Q N -1.366 118.354 119.800 -0.133 0.000 2.457 334 Q HA -0.173 4.167 4.340 -0.001 0.000 0.283 334 Q C 1.677 177.640 176.000 -0.061 0.000 1.234 334 Q CA 2.183 57.938 55.803 -0.080 0.000 0.877 334 Q CB -1.615 27.083 28.738 -0.067 0.000 1.250 334 Q HN 2.852 nan 8.270 nan 0.000 0.481 335 G N -0.487 108.274 108.800 -0.064 0.000 2.155 335 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.257 335 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.257 335 G C -0.100 174.854 174.900 0.090 0.000 0.983 335 G CA 0.824 45.966 45.100 0.071 0.000 0.676 335 G HN 0.413 nan 8.290 nan 0.000 0.528 336 Q N -1.528 118.196 119.800 -0.127 0.000 2.274 336 Q HA 0.705 5.044 4.340 -0.001 0.000 0.260 336 Q C -0.790 175.065 176.000 -0.242 0.000 0.974 336 Q CA -0.596 55.186 55.803 -0.035 0.000 0.876 336 Q CB 1.328 30.042 28.738 -0.041 0.000 1.297 336 Q HN 0.399 nan 8.270 nan 0.000 0.446 337 W N 0.735 122.121 121.300 0.142 0.000 3.042 337 W HA 0.418 5.077 4.660 -0.001 0.000 0.337 337 W C -0.661 175.973 176.519 0.192 0.000 1.086 337 W CA -0.683 56.765 57.345 0.171 0.000 1.236 337 W CB 1.634 31.233 29.460 0.231 0.000 1.381 337 W HN 0.515 nan 8.180 nan 0.000 0.472 338 T N 0.003 114.752 114.554 0.325 0.000 2.929 338 T HA 0.807 5.157 4.350 -0.001 0.000 0.284 338 T C -1.027 173.820 174.700 0.245 0.000 1.014 338 T CA -0.600 61.620 62.100 0.201 0.000 1.051 338 T CB 1.597 70.514 68.868 0.082 0.000 1.028 338 T HN 0.427 nan 8.240 nan 0.000 0.485 339 Y N -0.697 119.622 120.300 0.032 0.000 2.571 339 Y HA 0.781 5.330 4.550 -0.001 0.000 0.341 339 Y C -1.439 174.411 175.900 -0.084 0.000 1.076 339 Y CA -1.451 56.646 58.100 -0.006 0.000 1.029 339 Y CB 1.474 39.970 38.460 0.059 0.000 1.308 339 Y HN 0.582 nan 8.280 nan 0.000 0.461 340 Q N 2.800 122.634 119.800 0.056 0.000 2.397 340 Q HA 0.705 5.044 4.340 -0.001 0.000 0.275 340 Q C -1.446 174.647 176.000 0.156 0.000 1.090 340 Q CA -0.637 55.189 55.803 0.038 0.000 0.809 340 Q CB 3.279 32.001 28.738 -0.027 0.000 1.362 340 Q HN 0.776 nan 8.270 nan 0.000 0.431 341 I N 2.848 123.504 120.570 0.144 0.000 2.433 341 I HA 0.617 4.787 4.170 -0.001 0.000 0.292 341 I C -1.099 175.029 176.117 0.017 0.000 1.001 341 I CA -1.079 60.206 61.300 -0.024 0.000 1.119 341 I CB 0.898 38.913 38.000 0.026 0.000 1.289 341 I HN 0.670 nan 8.210 nan 0.000 0.438 342 Y N 2.685 122.911 120.300 -0.123 0.000 2.670 342 Y HA 0.455 5.004 4.550 -0.001 0.000 0.334 342 Y C -0.161 175.656 175.900 -0.140 0.000 1.185 342 Y CA -0.942 57.091 58.100 -0.112 0.000 1.053 342 Y CB 1.017 39.460 38.460 -0.028 0.000 1.298 342 Y HN 0.439 nan 8.280 nan 0.000 0.459 343 Q N 0.082 119.922 119.800 0.067 0.000 2.462 343 Q HA 0.245 4.585 4.340 -0.001 0.000 0.224 343 Q C -0.594 175.487 176.000 0.134 0.000 0.911 343 Q CA 0.346 56.145 55.803 -0.007 0.000 0.925 343 Q CB 1.072 29.761 28.738 -0.081 0.000 1.063 343 Q HN 0.684 nan 8.270 nan 0.000 0.572 344 E N 1.963 122.267 120.200 0.173 0.000 2.183 344 E HA 0.295 4.644 4.350 -0.001 0.000 0.271 344 E C -2.593 174.067 176.600 0.099 0.000 0.919 344 E CA -2.406 54.073 56.400 0.132 0.000 0.781 344 E CB 1.708 31.420 29.700 0.020 0.000 1.140 344 E HN -0.087 nan 8.360 nan 0.000 0.402 345 P HA -0.105 nan 4.420 nan 0.000 0.258 345 P C -0.478 176.759 177.300 -0.104 0.000 1.172 345 P CA 0.664 63.587 63.100 -0.296 0.000 0.762 345 P CB 0.011 31.636 31.700 -0.125 0.000 0.764 346 F N 0.664 120.209 119.950 -0.675 0.000 2.409 346 F HA -0.221 4.306 4.527 -0.001 0.000 0.528 346 F C 0.672 176.281 175.800 -0.318 0.000 0.522 346 F CA 0.817 58.554 58.000 -0.437 0.000 1.406 346 F CB -1.893 36.850 39.000 -0.429 0.000 2.113 346 F HN 0.318 nan 8.300 nan 0.000 0.260 347 K N 1.934 122.299 120.400 -0.058 0.000 2.187 347 K HA 0.237 4.556 4.320 -0.001 0.000 0.242 347 K C -0.107 176.490 176.600 -0.004 0.000 1.179 347 K CA -0.083 56.169 56.287 -0.058 0.000 1.097 347 K CB -0.357 32.122 32.500 -0.035 0.000 1.634 347 K HN 0.307 nan 8.250 nan 0.000 0.335 348 N N 2.290 120.968 118.700 -0.037 0.000 2.468 348 N HA 0.011 4.750 4.740 -0.001 0.000 0.265 348 N C 0.709 176.244 175.510 0.042 0.000 1.199 348 N CA -0.206 52.873 53.050 0.049 0.000 0.928 348 N CB 0.738 39.248 38.487 0.038 0.000 1.059 348 N HN 0.306 nan 8.380 nan 0.000 0.467 349 L N 1.843 123.124 121.223 0.097 0.000 2.249 349 L HA 0.134 4.473 4.340 -0.001 0.000 0.207 349 L C 0.834 177.847 176.870 0.240 0.000 1.090 349 L CA 0.742 55.674 54.840 0.153 0.000 0.802 349 L CB 0.032 42.169 42.059 0.131 0.000 0.947 349 L HN 0.529 nan 8.230 nan 0.000 0.453 350 K N -0.086 120.447 120.400 0.220 0.000 2.562 350 K HA 0.361 4.681 4.320 -0.001 0.000 0.267 350 K C -1.283 175.370 176.600 0.088 0.000 0.938 350 K CA -0.424 55.977 56.287 0.190 0.000 0.840 350 K CB 2.161 34.839 32.500 0.297 0.000 1.390 350 K HN -0.057 nan 8.250 nan 0.000 0.428 351 T N -0.619 113.922 114.554 -0.021 0.000 2.906 351 T HA 0.889 5.239 4.350 -0.001 0.000 0.295 351 T C -0.133 174.321 174.700 -0.410 0.000 1.061 351 T CA -0.517 61.454 62.100 -0.214 0.000 1.000 351 T CB 1.974 70.795 68.868 -0.078 0.000 1.103 351 T HN 0.733 nan 8.240 nan 0.000 0.486 352 G N 0.449 108.728 108.800 -0.868 0.000 2.606 352 G HA2 0.638 4.598 3.960 -0.001 0.000 0.300 352 G HA3 0.638 4.598 3.960 -0.001 0.000 0.300 352 G C -2.041 172.514 174.900 -0.575 0.000 1.360 352 G CA -1.030 43.575 45.100 -0.825 0.000 0.783 352 G HN 0.873 nan 8.290 nan 0.000 0.484 353 K N -1.042 119.309 120.400 -0.081 0.000 2.464 353 K HA 0.661 4.980 4.320 -0.001 0.000 0.253 353 K C -2.287 174.541 176.600 0.380 0.000 0.933 353 K CA -0.916 55.471 56.287 0.167 0.000 0.801 353 K CB 2.660 35.217 32.500 0.094 0.000 1.271 353 K HN 0.632 nan 8.250 nan 0.000 0.430 354 Y N 1.717 122.200 120.300 0.306 0.000 2.442 354 Y HA 0.680 5.229 4.550 -0.001 0.000 0.344 354 Y C -1.746 174.320 175.900 0.277 0.000 0.976 354 Y CA -0.381 57.868 58.100 0.249 0.000 1.040 354 Y CB 2.314 40.890 38.460 0.193 0.000 1.228 354 Y HN 0.794 nan 8.280 nan 0.000 0.451 355 A N 5.128 127.641 122.820 -0.511 0.000 2.539 355 A HA 0.871 5.190 4.320 -0.001 0.000 0.296 355 A C -0.632 176.734 177.584 -0.363 0.000 1.073 355 A CA -0.429 51.473 52.037 -0.226 0.000 0.700 355 A CB 1.564 20.520 19.000 -0.072 0.000 1.296 355 A HN 1.135 nan 8.150 nan 0.000 0.405 362 T N -0.397 114.151 114.554 -0.010 0.000 3.260 362 T HA 0.210 4.559 4.350 -0.001 0.000 0.254 362 T C 0.078 174.774 174.700 -0.007 0.000 0.951 362 T CA -0.209 61.891 62.100 0.000 0.000 0.918 362 T CB -0.630 68.233 68.868 -0.008 0.000 1.098 362 T HN 0.575 nan 8.240 nan 0.000 0.563 363 N N 1.265 119.953 118.700 -0.019 0.000 2.511 363 N HA 0.220 4.959 4.740 -0.001 0.000 0.249 363 N C -0.001 175.505 175.510 -0.007 0.000 0.971 363 N CA -0.380 52.630 53.050 -0.066 0.000 0.938 363 N CB 1.615 39.996 38.487 -0.177 0.000 1.131 363 N HN -0.001 nan 8.380 nan 0.000 0.505 364 D N 2.463 122.905 120.400 0.070 0.000 2.117 364 D HA -0.112 4.528 4.640 -0.001 0.000 0.197 364 D C 1.670 178.054 176.300 0.140 0.000 0.987 364 D CA 1.202 55.345 54.000 0.239 0.000 0.829 364 D CB 0.435 41.385 40.800 0.249 0.000 0.961 364 D HN 0.362 nan 8.370 nan 0.000 0.460 365 V N 0.578 120.507 119.914 0.025 0.000 2.548 365 V HA -0.138 3.981 4.120 -0.001 0.000 0.249 365 V C 2.347 178.338 176.094 -0.172 0.000 1.055 365 V CA 1.110 63.435 62.300 0.040 0.000 1.065 365 V CB -0.310 31.578 31.823 0.109 0.000 0.681 365 V HN 0.160 nan 8.190 nan 0.000 0.462 366 K N 0.147 120.249 120.400 -0.496 0.000 2.025 366 K HA -0.230 4.089 4.320 -0.001 0.000 0.207 366 K C 2.266 178.673 176.600 -0.322 0.000 1.049 366 K CA 1.745 57.575 56.287 -0.760 0.000 0.933 366 K CB -0.085 31.908 32.500 -0.846 0.000 0.714 366 K HN 0.486 nan 8.250 nan 0.000 0.438 367 Q N 0.719 120.395 119.800 -0.207 0.000 2.050 367 Q HA -0.138 4.201 4.340 -0.001 0.000 0.202 367 Q C 2.223 177.884 176.000 -0.565 0.000 0.980 367 Q CA 1.460 57.145 55.803 -0.197 0.000 0.840 367 Q CB -0.108 28.674 28.738 0.073 0.000 0.898 367 Q HN 0.349 nan 8.270 nan 0.000 0.424 368 L N 0.267 121.096 121.223 -0.657 0.000 2.012 368 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 368 L C 2.114 178.822 176.870 -0.269 0.000 1.073 368 L CA 1.516 55.931 54.840 -0.708 0.000 0.748 368 L CB -0.463 41.400 42.059 -0.326 0.000 0.891 368 L HN 0.330 nan 8.230 nan 0.000 0.431 369 T N -0.406 114.164 114.554 0.028 0.000 2.720 369 T HA -0.255 4.094 4.350 -0.001 0.000 0.268 369 T C 1.630 176.282 174.700 -0.080 0.000 1.037 369 T CA 1.813 64.035 62.100 0.202 0.000 1.144 369 T CB -0.144 68.863 68.868 0.231 0.000 0.864 369 T HN 0.425 nan 8.240 nan 0.000 0.444 370 E N 0.533 120.577 120.200 -0.261 0.000 2.077 370 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 370 E C 2.472 178.631 176.600 -0.736 0.000 0.989 370 E CA 0.988 57.141 56.400 -0.410 0.000 0.800 370 E CB -0.182 29.347 29.700 -0.285 0.000 0.746 370 E HN 0.473 nan 8.360 nan 0.000 0.452 371 A N 0.557 122.812 122.820 -0.942 0.000 1.930 371 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 371 A C 2.430 179.710 177.584 -0.507 0.000 1.175 371 A CA 1.004 52.466 52.037 -0.958 0.000 0.627 371 A CB -0.476 18.083 19.000 -0.735 0.000 0.815 371 A HN 0.120 nan 8.150 nan 0.000 0.443 372 V N -0.128 119.553 119.914 -0.389 0.000 2.307 372 V HA -0.314 3.806 4.120 -0.001 0.000 0.245 372 V C 2.629 178.607 176.094 -0.193 0.000 1.045 372 V CA 2.268 64.330 62.300 -0.397 0.000 1.024 372 V CB -0.937 30.633 31.823 -0.422 0.000 0.651 372 V HN 0.633 nan 8.190 nan 0.000 0.449 373 Q N -0.201 119.500 119.800 -0.164 0.000 2.079 373 Q HA -0.229 4.111 4.340 -0.001 0.000 0.200 373 Q C 2.412 178.443 176.000 0.051 0.000 0.974 373 Q CA 1.752 57.537 55.803 -0.029 0.000 0.840 373 Q CB -0.245 28.281 28.738 -0.352 0.000 0.898 373 Q HN 0.573 nan 8.270 nan 0.000 0.430 374 K N 1.003 121.330 120.400 -0.121 0.000 2.009 374 K HA -0.189 4.131 4.320 -0.001 0.000 0.210 374 K C 1.968 178.502 176.600 -0.109 0.000 1.049 374 K CA 1.353 57.596 56.287 -0.073 0.000 0.929 374 K CB -0.156 32.258 32.500 -0.143 0.000 0.714 374 K HN 0.142 nan 8.250 nan 0.000 0.440 375 I N 0.981 121.422 120.570 -0.215 0.000 2.163 375 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 375 I C 2.253 178.348 176.117 -0.036 0.000 1.085 375 I CA 1.615 62.763 61.300 -0.254 0.000 1.347 375 I CB -0.419 37.418 38.000 -0.271 0.000 1.044 375 I HN 0.275 nan 8.210 nan 0.000 0.408 376 T N -0.136 114.486 114.554 0.113 0.000 2.684 376 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 376 T C 1.903 176.522 174.700 -0.135 0.000 1.036 376 T CA 2.130 64.225 62.100 -0.009 0.000 1.148 376 T CB -0.462 68.298 68.868 -0.180 0.000 0.863 376 T HN 0.380 nan 8.240 nan 0.000 0.436 377 T N 2.099 116.678 114.554 0.042 0.000 2.708 377 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 377 T C 1.977 176.712 174.700 0.058 0.000 1.037 377 T CA 1.243 63.447 62.100 0.173 0.000 1.146 377 T CB -0.294 68.805 68.868 0.386 0.000 0.865 377 T HN 0.551 nan 8.240 nan 0.000 0.435 378 E N 0.838 121.003 120.200 -0.058 0.000 2.077 378 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 378 E C 2.494 178.991 176.600 -0.171 0.000 0.989 378 E CA 1.121 57.387 56.400 -0.224 0.000 0.800 378 E CB -0.237 29.071 29.700 -0.653 0.000 0.746 378 E HN 0.334 nan 8.360 nan 0.000 0.452 379 S N 0.810 116.436 115.700 -0.123 0.000 2.359 379 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 379 S C 2.039 176.554 174.600 -0.142 0.000 1.035 379 S CA 0.899 59.095 58.200 -0.007 0.000 1.018 379 S CB -0.202 63.038 63.200 0.066 0.000 0.876 379 S HN 0.173 nan 8.310 nan 0.000 0.448 380 I N 0.901 121.305 120.570 -0.277 0.000 2.264 380 I HA -0.141 4.029 4.170 -0.001 0.000 0.248 380 I C 2.242 178.158 176.117 -0.334 0.000 1.111 380 I CA 0.915 61.938 61.300 -0.461 0.000 1.382 380 I CB -0.312 37.280 38.000 -0.680 0.000 1.060 380 I HN 0.206 nan 8.210 nan 0.000 0.418 381 V N 0.985 120.745 119.914 -0.257 0.000 2.307 381 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 381 V C 2.215 178.247 176.094 -0.104 0.000 1.045 381 V CA 1.830 64.033 62.300 -0.161 0.000 1.024 381 V CB -0.288 31.548 31.823 0.022 0.000 0.651 381 V HN 0.315 nan 8.190 nan 0.000 0.449 382 I N -1.632 118.752 120.570 -0.309 0.000 2.193 382 I HA -0.171 3.999 4.170 -0.001 0.000 0.240 382 I C 2.128 177.768 176.117 -0.794 0.000 1.084 382 I CA 1.601 62.509 61.300 -0.654 0.000 1.365 382 I CB -0.269 36.928 38.000 -1.338 0.000 1.064 382 I HN 0.386 nan 8.210 nan 0.000 0.410 383 W N 0.188 121.167 121.300 -0.536 0.000 2.975 383 W HA 0.359 5.019 4.660 -0.001 0.000 0.316 383 W C 1.456 177.321 176.519 -1.091 0.000 1.131 383 W CA 0.643 57.445 57.345 -0.906 0.000 1.624 383 W CB -0.355 28.592 29.460 -0.855 0.000 1.038 383 W HN 0.333 nan 8.180 nan 0.000 0.571 384 G N 2.038 110.387 108.800 -0.753 0.000 2.160 384 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.251 384 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.251 384 G C 0.132 174.988 174.900 -0.072 0.000 1.008 384 G CA 0.612 45.544 45.100 -0.280 0.000 0.724 384 G HN 0.215 nan 8.290 nan 0.000 0.514 385 K N -0.370 119.949 120.400 -0.135 0.000 2.469 385 K HA 0.543 4.863 4.320 -0.001 0.000 0.254 385 K C -0.516 176.013 176.600 -0.118 0.000 0.939 385 K CA -0.583 55.694 56.287 -0.015 0.000 0.812 385 K CB 1.579 34.125 32.500 0.077 0.000 1.301 385 K HN 0.064 nan 8.250 nan 0.000 0.433 386 T N 4.061 118.576 114.554 -0.065 0.000 2.837 386 T HA 0.349 4.699 4.350 -0.001 0.000 0.285 386 T C -2.364 172.295 174.700 -0.069 0.000 0.984 386 T CA -1.312 60.729 62.100 -0.098 0.000 1.049 386 T CB 1.233 70.063 68.868 -0.063 0.000 0.947 386 T HN 0.372 nan 8.240 nan 0.000 0.472 387 P HA 0.289 nan 4.420 nan 0.000 0.276 387 P C -0.731 176.432 177.300 -0.228 0.000 1.244 387 P CA -0.750 62.165 63.100 -0.310 0.000 0.801 387 P CB 0.898 32.231 31.700 -0.613 0.000 1.006 388 K N 1.650 121.910 120.400 -0.234 0.000 2.227 388 K HA 0.344 4.663 4.320 -0.001 0.000 0.280 388 K C -0.948 175.538 176.600 -0.190 0.000 1.041 388 K CA -0.421 55.807 56.287 -0.099 0.000 0.905 388 K CB 0.040 32.495 32.500 -0.075 0.000 1.068 388 K HN 0.181 nan 8.250 nan 0.000 0.470 389 F N 3.126 123.029 119.950 -0.079 0.000 2.394 389 F HA 0.290 4.817 4.527 -0.001 0.000 0.340 389 F C 0.431 176.138 175.800 -0.155 0.000 1.105 389 F CA -0.434 57.499 58.000 -0.111 0.000 1.124 389 F CB 1.341 40.278 39.000 -0.106 0.000 1.145 389 F HN 0.297 nan 8.300 nan 0.000 0.505 390 K N 4.820 125.226 120.400 0.011 0.000 2.268 390 K HA 0.414 4.734 4.320 -0.001 0.000 0.276 390 K C -0.999 175.574 176.600 -0.046 0.000 1.080 390 K CA -0.173 56.100 56.287 -0.024 0.000 0.910 390 K CB 0.578 33.101 32.500 0.037 0.000 1.163 390 K HN 0.497 nan 8.250 nan 0.000 0.465 391 L N 5.610 126.709 121.223 -0.207 0.000 2.272 391 L HA 0.312 4.651 4.340 -0.001 0.000 0.289 391 L C -1.810 175.023 176.870 -0.062 0.000 1.032 391 L CA -2.140 52.543 54.840 -0.262 0.000 0.810 391 L CB 1.233 42.859 42.059 -0.722 0.000 1.205 391 L HN 0.373 nan 8.230 nan 0.000 0.422 392 P HA 0.186 nan 4.420 nan 0.000 0.226 392 P C -0.508 176.879 177.300 0.146 0.000 1.783 392 P CA 0.469 63.637 63.100 0.113 0.000 0.980 392 P CB 0.309 32.102 31.700 0.156 0.000 1.967 393 I N -1.050 119.620 120.570 0.166 0.000 2.882 393 I HA 0.193 4.362 4.170 -0.001 0.000 0.298 393 I C -0.976 175.259 176.117 0.197 0.000 1.462 393 I CA -1.098 60.319 61.300 0.196 0.000 1.000 393 I CB 2.960 41.098 38.000 0.231 0.000 1.340 393 I HN -0.131 nan 8.210 nan 0.000 0.462 394 Q N 5.522 125.392 119.800 0.117 0.000 2.311 394 Q HA 0.015 4.354 4.340 -0.001 0.000 0.272 394 Q C 0.811 176.702 176.000 -0.182 0.000 1.012 394 Q CA 0.334 56.145 55.803 0.014 0.000 0.891 394 Q CB 1.283 30.047 28.738 0.043 0.000 1.201 394 Q HN 0.683 nan 8.270 nan 0.000 0.391 395 K N 3.481 123.574 120.400 -0.510 0.000 2.059 395 K HA -0.289 4.030 4.320 -0.001 0.000 0.212 395 K C 1.099 177.426 176.600 -0.455 0.000 1.050 395 K CA 2.392 57.990 56.287 -1.148 0.000 0.927 395 K CB 0.189 32.224 32.500 -0.774 0.000 0.714 395 K HN 0.625 nan 8.250 nan 0.000 0.447 396 E N -0.229 119.877 120.200 -0.156 0.000 2.072 396 E HA -0.100 4.250 4.350 -0.001 0.000 0.191 396 E C 1.998 178.643 176.600 0.076 0.000 0.985 396 E CA 1.777 58.178 56.400 0.001 0.000 0.801 396 E CB -0.336 29.383 29.700 0.033 0.000 0.750 396 E HN 0.349 nan 8.360 nan 0.000 0.452 397 T N 0.750 115.381 114.554 0.129 0.000 2.607 397 T HA -0.227 4.123 4.350 -0.001 0.000 0.267 397 T C 1.358 176.264 174.700 0.344 0.000 1.049 397 T CA 1.429 63.702 62.100 0.289 0.000 1.162 397 T CB -0.602 68.429 68.868 0.273 0.000 0.863 397 T HN 0.416 nan 8.240 nan 0.000 0.424 398 W N 2.232 123.580 121.300 0.081 0.000 2.321 398 W HA -0.168 4.491 4.660 -0.000 0.000 0.306 398 W C 1.948 178.518 176.519 0.084 0.000 1.217 398 W CA 1.408 58.795 57.345 0.070 0.000 1.257 398 W CB -0.190 29.274 29.460 0.005 0.000 1.145 398 W HN 0.280 nan 8.180 nan 0.000 0.509 399 E N -0.272 119.997 120.200 0.115 0.000 2.085 399 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 399 E C 2.026 178.625 176.600 -0.003 0.000 0.994 399 E CA 2.224 58.673 56.400 0.081 0.000 0.801 399 E CB -0.869 28.938 29.700 0.178 0.000 0.743 399 E HN 0.245 nan 8.360 nan 0.000 0.453 400 T N -0.716 113.778 114.554 -0.100 0.000 2.857 400 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 400 T C 1.295 175.605 174.700 -0.650 0.000 1.048 400 T CA 1.054 62.900 62.100 -0.424 0.000 1.139 400 T CB -0.200 68.286 68.868 -0.637 0.000 0.874 400 T HN 0.308 nan 8.240 nan 0.000 0.455 401 W N 0.327 121.539 121.300 -0.146 0.000 2.993 401 W HA 0.270 4.929 4.660 -0.001 0.000 0.290 401 W C 1.969 178.275 176.519 -0.354 0.000 1.203 401 W CA -1.194 56.034 57.345 -0.195 0.000 1.582 401 W CB -0.085 29.373 29.460 -0.003 0.000 1.033 401 W HN 0.303 nan 8.180 nan 0.000 0.594 402 W N 0.041 120.984 121.300 -0.596 0.000 2.350 402 W HA -0.141 4.519 4.660 -0.000 0.000 0.289 402 W C 0.951 177.214 176.519 -0.426 0.000 1.215 402 W CA 1.689 58.527 57.345 -0.846 0.000 1.236 402 W CB -1.902 26.515 29.460 -1.738 0.000 1.130 402 W HN -0.261 nan 8.180 nan 0.000 0.541 403 T N 1.714 115.481 114.554 -1.311 0.000 2.962 403 T HA -0.145 4.205 4.350 -0.001 0.000 0.270 403 T C 1.515 175.862 174.700 -0.589 0.000 1.088 403 T CA 1.647 63.031 62.100 -1.194 0.000 1.127 403 T CB -0.160 67.941 68.868 -1.279 0.000 0.883 403 T HN 0.120 nan 8.240 nan 0.000 0.493 404 E N 0.353 120.186 120.200 -0.611 0.000 2.338 404 E HA -0.050 4.300 4.350 -0.001 0.000 0.197 404 E C 0.712 176.841 176.600 -0.784 0.000 1.007 404 E CA 1.016 56.975 56.400 -0.735 0.000 0.849 404 E CB -0.005 29.083 29.700 -1.019 0.000 0.774 404 E HN 0.722 nan 8.360 nan 0.000 0.506 405 Y N -2.635 117.639 120.300 -0.044 0.000 2.448 405 Y HA 0.164 4.713 4.550 -0.001 0.000 0.257 405 Y C 0.803 176.702 175.900 -0.002 0.000 1.089 405 Y CA -1.135 56.949 58.100 -0.027 0.000 1.245 405 Y CB -0.067 38.381 38.460 -0.020 0.000 1.282 405 Y HN -0.001 nan 8.280 nan 0.000 0.529 406 W N 3.539 124.789 121.300 -0.084 0.000 2.251 406 W HA 0.118 4.777 4.660 -0.001 0.000 0.327 406 W C -0.082 176.370 176.519 -0.112 0.000 1.361 406 W CA 0.876 58.186 57.345 -0.059 0.000 1.234 406 W CB 1.049 30.466 29.460 -0.071 0.000 1.212 406 W HN 0.266 nan 8.180 nan 0.000 0.557 407 Q N 3.366 122.884 119.800 -0.470 0.000 2.211 407 Q HA 0.217 4.557 4.340 -0.001 0.000 0.242 407 Q C 0.668 176.381 176.000 -0.477 0.000 0.825 407 Q CA -0.105 55.480 55.803 -0.363 0.000 0.951 407 Q CB 1.032 29.567 28.738 -0.338 0.000 1.130 407 Q HN 0.422 nan 8.270 nan 0.000 0.496 408 A N 0.364 122.635 122.820 -0.916 0.000 2.313 408 A HA 0.295 4.615 4.320 -0.001 0.000 0.261 408 A C 1.047 178.377 177.584 -0.423 0.000 1.090 408 A CA 0.315 51.778 52.037 -0.957 0.000 0.807 408 A CB 0.281 18.165 19.000 -1.860 0.000 1.055 408 A HN 0.309 nan 8.150 nan 0.000 0.492 409 T N -2.182 112.039 114.554 -0.555 0.000 3.060 409 T HA 0.159 4.508 4.350 -0.001 0.000 0.249 409 T C 0.477 175.225 174.700 0.080 0.000 1.079 409 T CA -0.037 61.984 62.100 -0.132 0.000 1.013 409 T CB -0.269 68.553 68.868 -0.076 0.000 0.975 409 T HN 0.689 nan 8.240 nan 0.000 0.518 410 W N 0.838 122.372 121.300 0.391 0.000 2.594 410 W HA 0.776 5.435 4.660 -0.001 0.000 0.365 410 W C -1.015 175.781 176.519 0.462 0.000 1.196 410 W CA -1.747 55.813 57.345 0.358 0.000 1.258 410 W CB 0.622 30.282 29.460 0.335 0.000 1.405 410 W HN -0.112 nan 8.180 nan 0.000 0.640 411 I N 2.446 123.420 120.570 0.672 0.000 2.512 411 I HA 0.214 4.384 4.170 -0.001 0.000 0.287 411 I C -2.157 174.029 176.117 0.116 0.000 1.069 411 I CA -2.335 59.158 61.300 0.323 0.000 1.056 411 I CB 2.096 39.999 38.000 -0.160 0.000 1.229 411 I HN -0.054 nan 8.210 nan 0.000 0.429 412 P HA 0.183 nan 4.420 nan 0.000 0.274 412 P C -0.609 176.527 177.300 -0.273 0.000 1.246 412 P CA -0.247 62.887 63.100 0.057 0.000 0.795 412 P CB 0.834 32.730 31.700 0.327 0.000 1.006 413 E N 0.302 120.413 120.200 -0.149 0.000 2.354 413 E HA 0.288 4.637 4.350 -0.001 0.000 0.269 413 E C -0.782 175.768 176.600 -0.084 0.000 1.036 413 E CA 0.093 56.335 56.400 -0.265 0.000 0.876 413 E CB 0.319 29.955 29.700 -0.107 0.000 1.009 413 E HN 0.397 nan 8.360 nan 0.000 0.416 414 W N 1.475 122.706 121.300 -0.115 0.000 3.083 414 W HA 0.476 5.135 4.660 -0.001 0.000 0.333 414 W C -0.971 175.315 176.519 -0.388 0.000 1.217 414 W CA -0.998 56.183 57.345 -0.274 0.000 1.170 414 W CB 0.162 29.319 29.460 -0.505 0.000 1.437 414 W HN 0.504 nan 8.180 nan 0.000 0.557 415 E N 0.299 120.384 120.200 -0.192 0.000 2.440 415 E HA 0.807 5.157 4.350 -0.001 0.000 0.263 415 E C -1.728 174.429 176.600 -0.738 0.000 0.938 415 E CA -1.168 55.044 56.400 -0.313 0.000 0.831 415 E CB 2.353 32.043 29.700 -0.017 0.000 1.456 415 E HN 0.266 nan 8.360 nan 0.000 0.427 416 F N 0.032 120.002 119.950 0.032 0.000 2.529 416 F HA 0.550 5.076 4.527 -0.001 0.000 0.320 416 F C -0.658 175.158 175.800 0.026 0.000 1.118 416 F CA -0.804 57.187 58.000 -0.016 0.000 0.915 416 F CB 2.286 41.278 39.000 -0.013 0.000 1.161 416 F HN 0.187 nan 8.300 nan 0.000 0.445 417 V N 2.219 122.225 119.914 0.154 0.000 2.925 417 V HA 0.379 4.498 4.120 -0.001 0.000 0.311 417 V C -0.740 175.422 176.094 0.113 0.000 1.104 417 V CA -1.200 61.172 62.300 0.119 0.000 0.954 417 V CB 2.376 34.253 31.823 0.089 0.000 1.022 417 V HN 0.636 nan 8.190 nan 0.000 0.427 418 N N 1.583 120.342 118.700 0.100 0.000 2.419 418 N HA 0.272 5.011 4.740 -0.001 0.000 0.264 418 N C -0.215 175.336 175.510 0.069 0.000 1.031 418 N CA -0.167 52.931 53.050 0.079 0.000 0.951 418 N CB 1.595 40.123 38.487 0.068 0.000 1.101 418 N HN 0.679 nan 8.380 nan 0.000 0.488 419 T N 3.676 118.265 114.554 0.057 0.000 2.888 419 T HA 0.155 4.505 4.350 -0.001 0.000 0.301 419 T C -2.122 172.582 174.700 0.007 0.000 1.001 419 T CA -0.638 61.486 62.100 0.041 0.000 1.147 419 T CB 0.438 69.323 68.868 0.028 0.000 0.931 419 T HN 0.251 nan 8.240 nan 0.000 0.541 420 P HA 0.188 nan 4.420 nan 0.000 0.267 420 P C -1.960 175.255 177.300 -0.141 0.000 1.209 420 P CA -1.387 61.686 63.100 -0.045 0.000 0.763 420 P CB 0.282 31.976 31.700 -0.012 0.000 0.816 421 P HA -0.153 nan 4.420 nan 0.000 0.219 421 P C 1.279 178.347 177.300 -0.385 0.000 1.146 421 P CA 0.898 63.873 63.100 -0.209 0.000 0.808 421 P CB -0.006 31.601 31.700 -0.155 0.000 0.779 422 L N -0.829 120.080 121.223 -0.524 0.000 1.973 422 L HA -0.134 4.205 4.340 -0.001 0.000 0.208 422 L C 2.483 178.520 176.870 -1.389 0.000 1.073 422 L CA 1.678 55.854 54.840 -1.106 0.000 0.746 422 L CB -1.690 39.679 42.059 -1.150 0.000 0.891 422 L HN -0.153 nan 8.230 nan 0.000 0.433 423 V N 0.224 119.608 119.914 -0.884 0.000 2.278 423 V HA -0.400 3.719 4.120 -0.001 0.000 0.251 423 V C 2.603 178.486 176.094 -0.352 0.000 1.062 423 V CA 2.252 64.193 62.300 -0.598 0.000 1.038 423 V CB -0.855 30.837 31.823 -0.218 0.000 0.646 423 V HN 0.563 nan 8.190 nan 0.000 0.447 424 K N -0.091 120.146 120.400 -0.271 0.000 2.063 424 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 424 K C 2.093 178.580 176.600 -0.189 0.000 1.048 424 K CA 2.035 58.232 56.287 -0.149 0.000 0.928 424 K CB -0.264 32.148 32.500 -0.147 0.000 0.713 424 K HN 0.405 nan 8.250 nan 0.000 0.442 425 L N 0.079 121.077 121.223 -0.375 0.000 2.217 425 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 425 L C 1.513 178.247 176.870 -0.227 0.000 1.107 425 L CA 1.166 55.810 54.840 -0.327 0.000 0.783 425 L CB -0.267 41.524 42.059 -0.446 0.000 0.919 425 L HN 0.309 nan 8.230 nan 0.000 0.442 426 W N -1.475 119.598 121.300 -0.379 0.000 2.770 426 W HA 0.040 4.700 4.660 -0.001 0.000 0.256 426 W C 1.118 177.285 176.519 -0.586 0.000 1.291 426 W CA 0.161 57.164 57.345 -0.570 0.000 1.396 426 W CB -0.576 28.249 29.460 -1.058 0.000 1.114 426 W HN 0.203 nan 8.180 nan 0.000 0.637 427 Y N 0.870 121.157 120.300 -0.021 0.000 2.555 427 Y HA 0.107 4.657 4.550 -0.001 0.000 0.259 427 Y C 1.434 177.331 175.900 -0.004 0.000 1.179 427 Y CA -0.551 57.551 58.100 0.003 0.000 1.230 427 Y CB -0.638 37.818 38.460 -0.006 0.000 1.146 427 Y HN 0.023 nan 8.280 nan 0.000 0.526 428 Q N 0.026 119.874 119.800 0.079 0.000 2.584 428 Q HA 0.428 4.767 4.340 -0.001 0.000 0.218 428 Q C -0.866 175.163 176.000 0.049 0.000 1.079 428 Q CA -0.257 55.569 55.803 0.040 0.000 1.008 428 Q CB 0.916 29.650 28.738 -0.006 0.000 1.267 428 Q HN 0.172 nan 8.270 nan 0.000 0.586 429 L N 0.000 121.240 121.223 0.028 0.000 2.949 429 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 429 L CA 0.000 54.857 54.840 0.028 0.000 0.813 429 L CB 0.000 42.075 42.059 0.028 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502