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 3di6_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TTPXXXXXXX XXXXXXXXEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.175 176.117 0.096 0.000 1.063 5 I CA 0.000 61.369 61.300 0.115 0.000 1.566 5 I CB 0.000 38.064 38.000 0.107 0.000 1.214 6 E N 0.672 120.928 120.200 0.093 0.000 2.347 6 E HA 0.472 4.820 4.350 -0.003 0.000 0.285 6 E C -0.284 176.369 176.600 0.088 0.000 0.925 6 E CA -0.565 55.885 56.400 0.083 0.000 0.779 6 E CB 1.337 31.078 29.700 0.067 0.000 1.233 6 E HN 0.102 nan 8.360 nan 0.000 0.414 7 T N 0.074 114.683 114.554 0.092 0.000 2.899 7 T HA 0.489 4.837 4.350 -0.003 0.000 0.295 7 T C 0.196 174.954 174.700 0.096 0.000 1.033 7 T CA -0.734 61.428 62.100 0.103 0.000 1.084 7 T CB 0.934 69.866 68.868 0.106 0.000 0.979 7 T HN 0.372 nan 8.240 nan 0.000 0.532 8 V N 5.451 125.432 119.914 0.112 0.000 2.383 8 V HA 0.334 4.452 4.120 -0.003 0.000 0.275 8 V C -1.784 174.371 176.094 0.102 0.000 1.036 8 V CA -1.850 60.523 62.300 0.122 0.000 0.889 8 V CB 0.607 32.536 31.823 0.176 0.000 0.985 8 V HN 0.870 nan 8.190 nan 0.000 0.459 9 P HA 0.123 nan 4.420 nan 0.000 0.266 9 P C -0.803 176.491 177.300 -0.010 0.000 1.193 9 P CA 0.214 63.347 63.100 0.054 0.000 0.770 9 P CB 0.752 32.494 31.700 0.070 0.000 0.836 10 V N 2.894 122.728 119.914 -0.132 0.000 2.789 10 V HA 0.427 4.545 4.120 -0.003 0.000 0.311 10 V C 0.294 176.298 176.094 -0.150 0.000 1.073 10 V CA -0.715 61.326 62.300 -0.431 0.000 0.921 10 V CB 2.162 33.373 31.823 -1.020 0.000 1.009 10 V HN 0.483 nan 8.190 nan 0.000 0.426 11 K N 2.607 122.934 120.400 -0.121 0.000 2.316 11 K HA 0.715 5.033 4.320 -0.003 0.000 0.234 11 K C -0.090 176.517 176.600 0.011 0.000 1.054 11 K CA -0.818 55.479 56.287 0.018 0.000 0.879 11 K CB 2.081 34.609 32.500 0.047 0.000 1.252 11 K HN 0.394 nan 8.250 nan 0.000 0.471 12 L N 0.183 121.408 121.223 0.003 0.000 2.672 12 L HA 0.222 4.560 4.340 -0.003 0.000 0.236 12 L C -0.201 176.668 176.870 -0.002 0.000 1.092 12 L CA 0.053 54.874 54.840 -0.033 0.000 0.887 12 L CB 0.332 42.299 42.059 -0.152 0.000 1.168 12 L HN 0.655 nan 8.230 nan 0.000 0.502 13 K N -1.335 119.073 120.400 0.014 0.000 9.840 13 K HA -0.120 4.198 4.320 -0.003 0.000 1.133 13 K C -2.257 174.356 176.600 0.021 0.000 2.492 13 K CA -0.118 56.178 56.287 0.015 0.000 0.903 13 K CB -1.295 31.209 32.500 0.006 0.000 1.655 13 K HN -0.221 nan 8.250 nan 0.000 0.406 14 P HA -0.030 nan 4.420 nan 0.000 0.214 14 P C 0.532 177.852 177.300 0.033 0.000 1.162 14 P CA 1.621 64.740 63.100 0.030 0.000 0.874 14 P CB 0.155 31.870 31.700 0.025 0.000 0.784 15 G N -0.505 108.311 108.800 0.027 0.000 4.487 15 G HA2 0.575 4.533 3.960 -0.003 0.000 0.339 15 G HA3 0.575 4.533 3.960 -0.003 0.000 0.339 15 G C -0.846 174.072 174.900 0.030 0.000 1.482 15 G CA -0.108 45.011 45.100 0.032 0.000 1.069 15 G HN 0.105 nan 8.290 nan 0.000 0.515 16 M N 1.796 121.413 119.600 0.028 0.000 2.331 16 M HA 0.195 4.673 4.480 -0.003 0.000 0.228 16 M C -1.944 174.364 176.300 0.013 0.000 0.986 16 M CA -0.644 54.670 55.300 0.023 0.000 0.972 16 M CB 1.920 34.526 32.600 0.010 0.000 2.359 16 M HN 0.288 nan 8.290 nan 0.000 0.459 17 D N 2.056 122.493 120.400 0.061 0.000 2.398 17 D HA 0.545 5.183 4.640 -0.003 0.000 0.247 17 D C 0.524 176.844 176.300 0.032 0.000 1.227 17 D CA 0.540 54.607 54.000 0.113 0.000 0.980 17 D CB 1.372 42.312 40.800 0.233 0.000 1.106 17 D HN 0.737 nan 8.370 nan 0.000 0.493 18 G N -0.049 108.745 108.800 -0.010 0.000 2.631 18 G HA2 0.284 4.242 3.960 -0.003 0.000 0.271 18 G HA3 0.284 4.242 3.960 -0.003 0.000 0.271 18 G C -2.244 172.716 174.900 0.101 0.000 1.302 18 G CA -0.715 44.244 45.100 -0.235 0.000 1.002 18 G HN 0.428 nan 8.290 nan 0.000 0.519 19 P HA 0.250 nan 4.420 nan 0.000 0.276 19 P C -0.966 176.503 177.300 0.281 0.000 1.230 19 P CA -0.018 63.191 63.100 0.181 0.000 0.776 19 P CB 1.029 32.822 31.700 0.154 0.000 0.888 20 K N 2.111 122.635 120.400 0.207 0.000 2.954 20 K HA 0.346 4.664 4.320 -0.003 0.000 0.171 20 K C -0.823 175.850 176.600 0.123 0.000 1.079 20 K CA -0.512 55.873 56.287 0.163 0.000 0.908 20 K CB 1.109 33.687 32.500 0.131 0.000 1.142 20 K HN 0.217 nan 8.250 nan 0.000 0.613 21 V N 1.450 121.438 119.914 0.124 0.000 2.483 21 V HA 0.278 4.396 4.120 -0.003 0.000 0.295 21 V C 0.319 176.478 176.094 0.109 0.000 1.035 21 V CA -1.007 61.365 62.300 0.120 0.000 0.896 21 V CB 1.629 33.526 31.823 0.124 0.000 0.986 21 V HN 0.396 nan 8.190 nan 0.000 0.447 22 K N 2.082 122.556 120.400 0.123 0.000 2.258 22 K HA 0.265 4.583 4.320 -0.003 0.000 0.264 22 K C -0.108 176.566 176.600 0.124 0.000 1.007 22 K CA -0.397 55.956 56.287 0.110 0.000 0.941 22 K CB 0.534 33.108 32.500 0.124 0.000 0.966 22 K HN 0.617 nan 8.250 nan 0.000 0.480 23 Q N 2.840 122.680 119.800 0.068 0.000 2.294 23 Q HA 0.023 4.361 4.340 -0.003 0.000 0.257 23 Q C -1.340 174.718 176.000 0.096 0.000 0.955 23 Q CA -0.221 55.605 55.803 0.037 0.000 0.936 23 Q CB 0.524 29.245 28.738 -0.027 0.000 1.188 23 Q HN 0.502 nan 8.270 nan 0.000 0.420 24 W N 6.994 128.295 121.300 0.001 0.000 2.216 24 W HA 0.278 4.936 4.660 -0.003 0.000 0.326 24 W C -2.278 174.248 176.519 0.013 0.000 1.319 24 W CA -1.994 55.399 57.345 0.080 0.000 1.213 24 W CB 0.754 30.378 29.460 0.274 0.000 1.171 24 W HN 0.575 nan 8.180 nan 0.000 0.557 25 P HA 0.000 nan 4.420 nan 0.000 0.264 25 P C -0.691 176.556 177.300 -0.088 0.000 1.183 25 P CA 0.738 63.666 63.100 -0.288 0.000 0.763 25 P CB 0.453 31.886 31.700 -0.445 0.000 0.807 26 L N 1.751 122.929 121.223 -0.075 0.000 2.342 26 L HA 0.486 4.824 4.340 -0.003 0.000 0.271 26 L C 1.057 177.875 176.870 -0.087 0.000 1.008 26 L CA -0.898 53.915 54.840 -0.046 0.000 0.818 26 L CB 1.831 43.855 42.059 -0.057 0.000 1.296 26 L HN 0.337 nan 8.230 nan 0.000 0.427 27 T N -3.105 111.396 114.554 -0.088 0.000 2.813 27 T HA 0.046 4.394 4.350 -0.003 0.000 0.297 27 T C 0.885 175.523 174.700 -0.103 0.000 1.036 27 T CA -0.342 61.705 62.100 -0.089 0.000 1.044 27 T CB 1.360 70.187 68.868 -0.069 0.000 0.993 27 T HN 0.788 nan 8.240 nan 0.000 0.535 28 E N 0.738 120.886 120.200 -0.085 0.000 2.038 28 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 28 E C 2.079 178.599 176.600 -0.133 0.000 1.000 28 E CA 1.768 58.112 56.400 -0.092 0.000 0.803 28 E CB -0.162 29.501 29.700 -0.061 0.000 0.750 28 E HN 0.930 nan 8.360 nan 0.000 0.448 29 E N 0.600 120.727 120.200 -0.122 0.000 2.118 29 E HA -0.240 4.108 4.350 -0.003 0.000 0.195 29 E C 1.985 178.291 176.600 -0.490 0.000 0.992 29 E CA 1.246 57.535 56.400 -0.185 0.000 0.804 29 E CB -0.179 29.518 29.700 -0.004 0.000 0.741 29 E HN 0.160 nan 8.360 nan 0.000 0.458 30 K N 0.510 120.627 120.400 -0.472 0.000 2.062 30 K HA -0.023 4.295 4.320 -0.003 0.000 0.205 30 K C 2.267 178.618 176.600 -0.415 0.000 1.051 30 K CA 1.234 57.148 56.287 -0.621 0.000 0.941 30 K CB -0.137 32.163 32.500 -0.334 0.000 0.719 30 K HN 0.190 nan 8.250 nan 0.000 0.440 31 I N 1.554 121.968 120.570 -0.259 0.000 2.142 31 I HA -0.317 3.851 4.170 -0.003 0.000 0.240 31 I C 2.221 178.231 176.117 -0.178 0.000 1.078 31 I CA 1.495 62.689 61.300 -0.176 0.000 1.343 31 I CB -0.191 37.734 38.000 -0.125 0.000 1.046 31 I HN 0.116 nan 8.210 nan 0.000 0.405 32 K N 0.747 121.031 120.400 -0.194 0.000 2.063 32 K HA -0.194 4.124 4.320 -0.003 0.000 0.208 32 K C 2.234 178.706 176.600 -0.213 0.000 1.048 32 K CA 1.589 57.776 56.287 -0.167 0.000 0.928 32 K CB -0.320 32.094 32.500 -0.143 0.000 0.713 32 K HN 0.346 nan 8.250 nan 0.000 0.442 33 A N 1.344 123.930 122.820 -0.389 0.000 1.883 33 A HA -0.160 4.158 4.320 -0.003 0.000 0.217 33 A C 2.119 179.556 177.584 -0.245 0.000 1.186 33 A CA 1.348 53.105 52.037 -0.467 0.000 0.624 33 A CB -0.665 17.655 19.000 -1.133 0.000 0.822 33 A HN 0.183 nan 8.150 nan 0.000 0.444 34 L N -0.167 120.923 121.223 -0.221 0.000 2.131 34 L HA -0.151 4.187 4.340 -0.003 0.000 0.210 34 L C 2.678 179.524 176.870 -0.039 0.000 1.092 34 L CA 1.432 56.211 54.840 -0.101 0.000 0.759 34 L CB -0.424 41.589 42.059 -0.078 0.000 0.903 34 L HN 0.485 nan 8.230 nan 0.000 0.435 35 V N -2.930 116.959 119.914 -0.042 0.000 2.591 35 V HA -0.137 3.981 4.120 -0.003 0.000 0.249 35 V C 2.081 178.169 176.094 -0.009 0.000 1.053 35 V CA 1.171 63.474 62.300 0.005 0.000 1.068 35 V CB -0.255 31.568 31.823 0.001 0.000 0.689 35 V HN 0.395 nan 8.190 nan 0.000 0.462 36 E N 0.583 120.762 120.200 -0.034 0.000 2.012 36 E HA -0.190 4.158 4.350 -0.003 0.000 0.197 36 E C 2.221 178.807 176.600 -0.023 0.000 1.007 36 E CA 2.285 58.672 56.400 -0.022 0.000 0.816 36 E CB -0.310 29.378 29.700 -0.019 0.000 0.762 36 E HN 0.684 nan 8.360 nan 0.000 0.451 37 I N 0.750 121.305 120.570 -0.025 0.000 2.194 37 I HA -0.368 3.800 4.170 -0.003 0.000 0.246 37 I C 2.625 178.698 176.117 -0.074 0.000 1.093 37 I CA 0.970 62.256 61.300 -0.023 0.000 1.355 37 I CB -0.272 37.726 38.000 -0.004 0.000 1.046 37 I HN 0.265 nan 8.210 nan 0.000 0.413 38 C N -0.004 119.238 119.300 -0.096 0.000 2.457 38 C HA -0.104 4.354 4.460 -0.003 0.000 0.278 38 C C 2.986 177.847 174.990 -0.215 0.000 1.309 38 C CA 1.301 60.178 59.018 -0.235 0.000 1.735 38 C CB -0.981 26.610 27.740 -0.249 0.000 1.992 38 C HN 0.516 nan 8.230 nan 0.000 0.493 39 T N 0.788 115.304 114.554 -0.064 0.000 2.720 39 T HA -0.159 4.189 4.350 -0.003 0.000 0.268 39 T C 1.720 176.390 174.700 -0.051 0.000 1.037 39 T CA 1.303 63.392 62.100 -0.019 0.000 1.144 39 T CB -0.254 68.619 68.868 0.009 0.000 0.864 39 T HN 0.560 nan 8.240 nan 0.000 0.444 40 E N 1.072 121.238 120.200 -0.057 0.000 2.031 40 E HA -0.055 4.293 4.350 -0.003 0.000 0.193 40 E C 2.259 178.805 176.600 -0.090 0.000 0.994 40 E CA 1.062 57.430 56.400 -0.053 0.000 0.800 40 E CB -0.394 29.286 29.700 -0.033 0.000 0.752 40 E HN 0.530 nan 8.360 nan 0.000 0.447 41 M N 0.414 119.925 119.600 -0.149 0.000 2.149 41 M HA -0.207 4.271 4.480 -0.003 0.000 0.261 41 M C 2.353 178.526 176.300 -0.212 0.000 1.064 41 M CA 1.526 56.693 55.300 -0.223 0.000 1.102 41 M CB -0.268 32.137 32.600 -0.325 0.000 1.369 41 M HN 0.096 nan 8.290 nan 0.000 0.408 42 E N 0.854 120.936 120.200 -0.196 0.000 2.028 42 E HA -0.215 4.133 4.350 -0.003 0.000 0.191 42 E C 1.835 178.397 176.600 -0.063 0.000 0.988 42 E CA 1.436 57.765 56.400 -0.118 0.000 0.799 42 E CB 0.069 29.750 29.700 -0.032 0.000 0.755 42 E HN 0.340 nan 8.360 nan 0.000 0.447 43 K N 0.407 120.778 120.400 -0.048 0.000 2.113 43 K HA -0.191 4.127 4.320 -0.003 0.000 0.208 43 K C 1.853 178.435 176.600 -0.030 0.000 1.047 43 K CA 1.925 58.195 56.287 -0.028 0.000 0.928 43 K CB -0.050 32.437 32.500 -0.021 0.000 0.716 43 K HN 0.244 nan 8.250 nan 0.000 0.446 44 E N -0.889 119.283 120.200 -0.047 0.000 2.511 44 E HA 0.011 4.359 4.350 -0.003 0.000 0.196 44 E C 0.833 177.410 176.600 -0.038 0.000 1.066 44 E CA 0.326 56.704 56.400 -0.037 0.000 0.871 44 E CB 0.293 29.965 29.700 -0.047 0.000 0.863 44 E HN 0.509 nan 8.360 nan 0.000 0.520 45 G N 1.649 110.421 108.800 -0.047 0.000 2.184 45 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.264 45 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.264 45 G C 0.948 175.819 174.900 -0.049 0.000 0.975 45 G CA 0.810 45.891 45.100 -0.032 0.000 0.642 45 G HN 0.289 nan 8.290 nan 0.000 0.536 46 K N -0.186 120.145 120.400 -0.115 0.000 2.103 46 K HA 0.260 4.578 4.320 -0.003 0.000 0.204 46 K C 1.479 177.967 176.600 -0.186 0.000 1.052 46 K CA 1.384 57.577 56.287 -0.156 0.000 0.945 46 K CB 0.080 32.367 32.500 -0.357 0.000 0.722 46 K HN 0.796 nan 8.250 nan 0.000 0.443 47 I N -2.759 117.654 120.570 -0.260 0.000 2.785 47 I HA 0.406 4.574 4.170 -0.003 0.000 0.302 47 I C -1.017 175.035 176.117 -0.109 0.000 1.069 47 I CA -0.939 60.193 61.300 -0.279 0.000 1.045 47 I CB 2.509 40.197 38.000 -0.519 0.000 1.236 47 I HN -0.295 nan 8.210 nan 0.000 0.429 48 S N 2.852 118.541 115.700 -0.019 0.000 2.521 48 S HA 0.434 4.902 4.470 -0.003 0.000 0.295 48 S C -0.587 174.064 174.600 0.085 0.000 1.098 48 S CA -0.981 57.243 58.200 0.040 0.000 0.999 48 S CB 1.729 64.929 63.200 0.000 0.000 1.034 48 S HN 0.497 nan 8.310 nan 0.000 0.483 49 K N 2.247 122.675 120.400 0.046 0.000 2.469 49 K HA 0.201 4.519 4.320 -0.003 0.000 0.274 49 K C 0.043 176.555 176.600 -0.147 0.000 0.983 49 K CA 0.373 56.558 56.287 -0.170 0.000 0.974 49 K CB 0.091 32.467 32.500 -0.207 0.000 0.913 49 K HN 0.672 nan 8.250 nan 0.000 0.493 50 I N -2.304 118.143 120.570 -0.205 0.000 3.042 50 I HA 0.621 4.789 4.170 -0.003 0.000 0.310 50 I C 0.091 176.113 176.117 -0.159 0.000 1.117 50 I CA -1.047 60.163 61.300 -0.151 0.000 1.003 50 I CB 2.202 40.121 38.000 -0.136 0.000 1.228 50 I HN 0.527 nan 8.210 nan 0.000 0.443 51 G N 1.434 110.160 108.800 -0.123 0.000 2.705 51 G HA2 0.609 4.567 3.960 -0.003 0.000 0.299 51 G HA3 0.609 4.567 3.960 -0.003 0.000 0.299 51 G C -2.090 172.743 174.900 -0.112 0.000 1.315 51 G CA -1.336 43.695 45.100 -0.115 0.000 1.045 51 G HN 0.570 nan 8.290 nan 0.000 0.517 52 P HA -0.008 nan 4.420 nan 0.000 0.237 52 P C 1.198 178.434 177.300 -0.107 0.000 1.178 52 P CA 0.616 63.654 63.100 -0.104 0.000 0.766 52 P CB 0.302 31.948 31.700 -0.090 0.000 0.876 53 E N -0.159 119.982 120.200 -0.099 0.000 2.472 53 E HA -0.120 4.228 4.350 -0.003 0.000 0.200 53 E C 0.205 176.730 176.600 -0.124 0.000 1.046 53 E CA 0.431 56.772 56.400 -0.100 0.000 0.871 53 E CB -0.826 28.827 29.700 -0.078 0.000 0.806 53 E HN 0.111 nan 8.360 nan 0.000 0.533 54 N N 2.308 120.930 118.700 -0.130 0.000 2.500 54 N HA 0.108 4.846 4.740 -0.003 0.000 0.236 54 N C -1.840 173.535 175.510 -0.225 0.000 1.022 54 N CA -2.049 50.913 53.050 -0.146 0.000 0.935 54 N CB 1.450 39.890 38.487 -0.078 0.000 1.147 54 N HN -0.083 nan 8.380 nan 0.000 0.512 55 P HA 0.040 nan 4.420 nan 0.000 0.249 55 P C -0.456 176.595 177.300 -0.416 0.000 1.229 55 P CA 0.350 63.181 63.100 -0.447 0.000 0.788 55 P CB 0.058 31.433 31.700 -0.541 0.000 1.072 56 Y N 0.799 121.090 120.300 -0.016 0.000 2.316 56 Y HA 0.514 5.062 4.550 -0.003 0.000 0.324 56 Y C 0.950 176.864 175.900 0.024 0.000 1.267 56 Y CA -0.521 57.593 58.100 0.023 0.000 1.311 56 Y CB 0.426 38.911 38.460 0.041 0.000 1.267 56 Y HN -0.140 nan 8.280 nan 0.000 0.516 57 N N -0.912 117.925 118.700 0.228 0.000 2.446 57 N HA 0.457 5.195 4.740 -0.003 0.000 0.272 57 N C -1.852 173.746 175.510 0.147 0.000 1.127 57 N CA -0.431 52.711 53.050 0.153 0.000 0.896 57 N CB 1.735 40.275 38.487 0.088 0.000 1.658 57 N HN 0.557 nan 8.380 nan 0.000 0.483 58 T N 2.671 117.300 114.554 0.125 0.000 2.861 58 T HA 0.602 4.950 4.350 -0.003 0.000 0.287 58 T C -2.772 171.917 174.700 -0.019 0.000 1.003 58 T CA -1.052 61.070 62.100 0.037 0.000 0.977 58 T CB 2.004 70.837 68.868 -0.058 0.000 0.996 58 T HN 0.312 nan 8.240 nan 0.000 0.448 59 P HA 0.409 nan 4.420 nan 0.000 0.274 59 P C -0.922 176.161 177.300 -0.361 0.000 1.231 59 P CA -0.558 62.426 63.100 -0.193 0.000 0.790 59 P CB 0.581 32.194 31.700 -0.144 0.000 0.951 60 V N -0.946 118.659 119.914 -0.514 0.000 2.914 60 V HA 0.770 4.888 4.120 -0.003 0.000 0.314 60 V C -1.034 174.611 176.094 -0.748 0.000 1.084 60 V CA -0.798 61.206 62.300 -0.493 0.000 0.963 60 V CB 1.572 33.203 31.823 -0.319 0.000 1.025 60 V HN 0.316 nan 8.190 nan 0.000 0.432 61 F N 0.750 120.663 119.950 -0.063 0.000 2.650 61 F HA 0.943 5.468 4.527 -0.004 0.000 0.320 61 F C 0.282 176.037 175.800 -0.074 0.000 1.091 61 F CA -0.480 57.466 58.000 -0.090 0.000 0.962 61 F CB 2.136 41.033 39.000 -0.171 0.000 1.363 61 F HN 0.891 nan 8.300 nan 0.000 0.482 62 A N 1.558 124.462 122.820 0.140 0.000 2.355 62 A HA 0.909 5.227 4.320 -0.003 0.000 0.317 62 A C -0.882 176.881 177.584 0.298 0.000 1.094 62 A CA -0.557 51.576 52.037 0.160 0.000 0.764 62 A CB 0.911 19.883 19.000 -0.046 0.000 1.230 62 A HN 0.776 nan 8.150 nan 0.000 0.448 63 I N -1.481 119.287 120.570 0.330 0.000 3.457 63 I HA 0.722 4.890 4.170 -0.003 0.000 0.307 63 I C -0.500 175.688 176.117 0.118 0.000 1.138 63 I CA -1.292 60.135 61.300 0.210 0.000 0.974 63 I CB 1.482 39.554 38.000 0.120 0.000 1.324 63 I HN 0.288 nan 8.210 nan 0.000 0.485 69 T N -0.834 113.631 114.554 -0.149 0.000 2.995 69 T HA 0.172 4.520 4.350 -0.003 0.000 0.269 69 T C 0.419 174.997 174.700 -0.202 0.000 1.091 69 T CA 0.652 62.648 62.100 -0.174 0.000 1.128 69 T CB -0.741 68.078 68.868 -0.083 0.000 0.891 69 T HN 0.596 nan 8.240 nan 0.000 0.492 70 K N 1.513 121.832 120.400 -0.135 0.000 2.402 70 K HA 0.196 4.514 4.320 -0.003 0.000 0.285 70 K C -0.628 175.911 176.600 -0.102 0.000 1.054 70 K CA -0.442 55.809 56.287 -0.060 0.000 1.001 70 K CB 0.231 32.719 32.500 -0.019 0.000 0.946 70 K HN 0.393 nan 8.250 nan 0.000 0.473 71 W N 2.180 123.479 121.300 -0.003 0.000 2.049 71 W HA 0.194 4.852 4.660 -0.003 0.000 0.356 71 W C 0.711 177.233 176.519 0.005 0.000 1.323 71 W CA -0.092 57.251 57.345 -0.003 0.000 1.336 71 W CB 0.535 29.993 29.460 -0.003 0.000 1.176 71 W HN 0.476 nan 8.180 nan 0.000 0.623 72 R N 1.471 122.182 120.500 0.351 0.000 2.594 72 R HA 0.258 4.596 4.340 -0.003 0.000 0.265 72 R C -1.498 174.914 176.300 0.186 0.000 1.070 72 R CA -0.974 55.248 56.100 0.204 0.000 0.909 72 R CB 1.245 31.621 30.300 0.127 0.000 1.243 72 R HN 0.446 nan 8.270 nan 0.000 0.455 73 K N 3.380 123.863 120.400 0.138 0.000 2.234 73 K HA 0.339 4.657 4.320 -0.003 0.000 0.282 73 K C -1.365 175.303 176.600 0.114 0.000 1.039 73 K CA -0.506 55.839 56.287 0.095 0.000 0.928 73 K CB 0.880 33.413 32.500 0.054 0.000 1.039 73 K HN 0.404 nan 8.250 nan 0.000 0.470 74 L N 5.862 127.152 121.223 0.111 0.000 2.372 74 L HA 0.352 4.690 4.340 -0.003 0.000 0.273 74 L C -1.473 175.462 176.870 0.108 0.000 0.989 74 L CA -0.606 54.326 54.840 0.152 0.000 0.841 74 L CB 1.695 43.879 42.059 0.209 0.000 1.225 74 L HN 0.410 nan 8.230 nan 0.000 0.414 75 V N 3.024 122.946 119.914 0.013 0.000 2.539 75 V HA 0.344 4.462 4.120 -0.003 0.000 0.292 75 V C -0.302 175.698 176.094 -0.156 0.000 1.045 75 V CA -0.603 61.560 62.300 -0.229 0.000 0.945 75 V CB 1.611 33.117 31.823 -0.528 0.000 0.993 75 V HN 0.717 nan 8.190 nan 0.000 0.464 76 D N 2.878 123.180 120.400 -0.163 0.000 2.499 76 D HA 0.278 4.916 4.640 -0.003 0.000 0.225 76 D C 0.001 176.244 176.300 -0.095 0.000 1.124 76 D CA -0.367 53.643 54.000 0.017 0.000 0.938 76 D CB 0.200 41.154 40.800 0.258 0.000 1.014 76 D HN 0.345 nan 8.370 nan 0.000 0.517 77 F N 1.852 121.875 119.950 0.121 0.000 2.663 77 F HA 0.278 4.803 4.527 -0.003 0.000 0.299 77 F C 2.061 177.926 175.800 0.108 0.000 1.143 77 F CA -0.242 57.832 58.000 0.123 0.000 1.387 77 F CB 0.007 39.108 39.000 0.169 0.000 1.019 77 F HN 0.246 nan 8.300 nan 0.000 0.523 78 R N 0.090 120.700 120.500 0.183 0.000 2.117 78 R HA -0.174 4.164 4.340 -0.003 0.000 0.243 78 R C 1.998 178.382 176.300 0.140 0.000 1.143 78 R CA 1.407 57.568 56.100 0.102 0.000 0.968 78 R CB -0.125 30.153 30.300 -0.036 0.000 0.863 78 R HN 0.222 nan 8.270 nan 0.000 0.444 79 E N 0.596 120.886 120.200 0.151 0.000 2.028 79 E HA -0.150 4.198 4.350 -0.003 0.000 0.190 79 E C 1.983 178.702 176.600 0.198 0.000 0.984 79 E CA 0.748 57.238 56.400 0.151 0.000 0.800 79 E CB -0.298 29.481 29.700 0.132 0.000 0.758 79 E HN 0.121 nan 8.360 nan 0.000 0.448 80 L N 2.148 123.527 121.223 0.260 0.000 2.012 80 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 80 L C 1.645 178.747 176.870 0.386 0.000 1.073 80 L CA 1.693 56.696 54.840 0.271 0.000 0.748 80 L CB -0.752 41.482 42.059 0.291 0.000 0.891 80 L HN 0.017 nan 8.230 nan 0.000 0.431 81 N N 0.194 119.145 118.700 0.419 0.000 2.061 81 N HA -0.229 4.509 4.740 -0.003 0.000 0.193 81 N C 1.776 177.616 175.510 0.549 0.000 1.030 81 N CA 1.797 55.109 53.050 0.437 0.000 0.856 81 N CB -0.280 38.299 38.487 0.153 0.000 1.023 81 N HN 0.458 nan 8.380 nan 0.000 0.424 82 K N 0.504 121.110 120.400 0.343 0.000 2.057 82 K HA -0.019 4.299 4.320 -0.003 0.000 0.207 82 K C 1.952 178.677 176.600 0.209 0.000 1.049 82 K CA 1.060 57.504 56.287 0.263 0.000 0.931 82 K CB -0.079 32.517 32.500 0.160 0.000 0.714 82 K HN 0.115 nan 8.250 nan 0.000 0.440 83 R N -0.360 120.256 120.500 0.193 0.000 2.307 83 R HA -0.006 4.332 4.340 -0.003 0.000 0.199 83 R C 1.354 177.731 176.300 0.129 0.000 1.000 83 R CA 0.858 57.025 56.100 0.112 0.000 1.023 83 R CB 0.262 30.592 30.300 0.050 0.000 0.908 83 R HN -0.001 nan 8.270 nan 0.000 0.473 84 T N -0.881 113.835 114.554 0.270 0.000 3.200 84 T HA 0.051 4.399 4.350 -0.003 0.000 0.284 84 T C 1.112 175.925 174.700 0.188 0.000 1.009 84 T CA -0.266 62.028 62.100 0.324 0.000 0.907 84 T CB 0.245 69.483 68.868 0.616 0.000 1.120 84 T HN 0.161 nan 8.240 nan 0.000 0.534 85 Q N 0.807 120.594 119.800 -0.022 0.000 2.135 85 Q HA -0.164 4.174 4.340 -0.003 0.000 0.204 85 Q C 1.744 177.291 176.000 -0.755 0.000 0.981 85 Q CA 2.278 57.684 55.803 -0.662 0.000 0.856 85 Q CB -0.112 28.416 28.738 -0.350 0.000 0.902 85 Q HN 0.547 nan 8.270 nan 0.000 0.425 86 D N -0.795 119.415 120.400 -0.317 0.000 2.178 86 D HA -0.195 4.443 4.640 -0.003 0.000 0.201 86 D C 1.459 177.646 176.300 -0.187 0.000 0.980 86 D CA 1.090 54.953 54.000 -0.228 0.000 0.842 86 D CB -0.188 40.555 40.800 -0.094 0.000 0.948 86 D HN 0.399 nan 8.370 nan 0.000 0.472 87 F N 0.605 120.400 119.950 -0.258 0.000 2.074 87 F HA -0.021 4.505 4.527 -0.002 0.000 0.293 87 F C 1.998 177.694 175.800 -0.173 0.000 1.116 87 F CA 1.761 59.664 58.000 -0.161 0.000 1.212 87 F CB -0.613 38.349 39.000 -0.064 0.000 0.998 87 F HN 0.194 nan 8.300 nan 0.000 0.471 88 W N 0.583 121.797 121.300 -0.143 0.000 2.678 88 W HA 0.060 4.718 4.660 -0.004 0.000 0.256 88 W C 1.587 177.970 176.519 -0.226 0.000 1.280 88 W CA 0.912 58.067 57.345 -0.317 0.000 1.345 88 W CB -0.992 28.290 29.460 -0.296 0.000 1.118 88 W HN 0.291 nan 8.180 nan 0.000 0.629 89 E N 1.137 120.994 120.200 -0.571 0.000 2.094 89 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 89 E C 2.392 178.839 176.600 -0.255 0.000 0.950 89 E CA 0.955 57.095 56.400 -0.433 0.000 0.842 89 E CB -0.060 29.178 29.700 -0.771 0.000 0.816 89 E HN -0.014 nan 8.360 nan 0.000 0.465 90 V N -0.040 119.705 119.914 -0.282 0.000 2.575 90 V HA -0.043 4.075 4.120 -0.003 0.000 0.242 90 V C 2.031 178.020 176.094 -0.174 0.000 1.045 90 V CA 1.574 63.763 62.300 -0.185 0.000 1.065 90 V CB 0.163 31.891 31.823 -0.158 0.000 0.717 90 V HN 0.288 nan 8.190 nan 0.000 0.467 91 Q N -0.778 118.890 119.800 -0.219 0.000 2.123 91 Q HA 0.009 4.347 4.340 -0.003 0.000 0.199 91 Q C 0.724 176.553 176.000 -0.284 0.000 0.966 91 Q CA 1.387 57.057 55.803 -0.221 0.000 0.845 91 Q CB 0.240 28.853 28.738 -0.208 0.000 0.907 91 Q HN 0.582 nan 8.270 nan 0.000 0.439 92 L N 0.087 121.081 121.223 -0.383 0.000 3.313 92 L HA 0.353 4.691 4.340 -0.003 0.000 0.320 92 L C 0.124 176.868 176.870 -0.210 0.000 1.304 92 L CA -0.099 54.532 54.840 -0.348 0.000 0.920 92 L CB 0.740 42.448 42.059 -0.585 0.000 1.357 92 L HN 0.022 nan 8.230 nan 0.000 0.602 93 G N 0.350 109.069 108.800 -0.134 0.000 2.474 93 G HA2 0.247 4.205 3.960 -0.003 0.000 0.233 93 G HA3 0.247 4.205 3.960 -0.003 0.000 0.233 93 G C 0.004 174.914 174.900 0.018 0.000 1.278 93 G CA -0.093 44.990 45.100 -0.028 0.000 0.861 93 G HN 0.211 nan 8.290 nan 0.000 0.567 94 I N 3.454 124.083 120.570 0.098 0.000 2.355 94 I HA 0.227 4.395 4.170 -0.003 0.000 0.288 94 I C -1.724 174.538 176.117 0.241 0.000 0.999 94 I CA -1.825 59.560 61.300 0.143 0.000 1.163 94 I CB 1.949 40.034 38.000 0.141 0.000 1.316 94 I HN 0.358 nan 8.210 nan 0.000 0.454 95 P HA 0.068 nan 4.420 nan 0.000 0.275 95 P C -0.800 176.642 177.300 0.237 0.000 1.227 95 P CA 0.033 63.243 63.100 0.183 0.000 0.781 95 P CB 0.739 32.499 31.700 0.100 0.000 0.906 96 H N 4.669 123.765 119.070 0.043 0.000 2.562 96 H HA 0.270 4.824 4.556 -0.002 0.000 0.314 96 H C -2.090 173.102 175.328 -0.227 0.000 1.079 96 H CA -1.818 54.072 56.048 -0.265 0.000 1.349 96 H CB 1.000 30.601 29.762 -0.267 0.000 1.432 96 H HN 0.268 nan 8.280 nan 0.000 0.479 97 P HA 0.161 nan 4.420 nan 0.000 0.287 97 P C 0.305 177.214 177.300 -0.651 0.000 1.294 97 P CA -0.393 62.388 63.100 -0.531 0.000 0.776 97 P CB 1.286 32.777 31.700 -0.348 0.000 0.889 98 A N 3.721 126.364 122.820 -0.295 0.000 2.070 98 A HA -0.029 4.289 4.320 -0.003 0.000 0.220 98 A C 2.119 179.603 177.584 -0.166 0.000 1.159 98 A CA 1.720 53.660 52.037 -0.161 0.000 0.656 98 A CB -1.234 17.741 19.000 -0.041 0.000 0.800 98 A HN 0.625 nan 8.150 nan 0.000 0.453 99 G N -0.549 108.146 108.800 -0.175 0.000 2.484 99 G HA2 -0.007 3.951 3.960 -0.003 0.000 0.218 99 G HA3 -0.007 3.951 3.960 -0.003 0.000 0.218 99 G C 1.346 176.158 174.900 -0.146 0.000 1.130 99 G CA 0.871 45.894 45.100 -0.130 0.000 0.784 99 G HN 0.424 nan 8.290 nan 0.000 0.543 100 L N 1.824 122.922 121.223 -0.208 0.000 2.012 100 L HA -0.100 4.238 4.340 -0.003 0.000 0.210 100 L C 2.938 179.705 176.870 -0.173 0.000 1.073 100 L CA 2.602 57.337 54.840 -0.176 0.000 0.748 100 L CB -0.503 41.415 42.059 -0.235 0.000 0.891 100 L HN 0.463 nan 8.230 nan 0.000 0.431 101 K N -0.935 119.352 120.400 -0.188 0.000 2.280 101 K HA -0.186 4.132 4.320 -0.003 0.000 0.202 101 K C 1.763 178.237 176.600 -0.210 0.000 1.047 101 K CA 1.528 57.689 56.287 -0.211 0.000 0.942 101 K CB -0.386 32.011 32.500 -0.170 0.000 0.739 101 K HN 0.305 nan 8.250 nan 0.000 0.457 102 K N 0.805 121.113 120.400 -0.154 0.000 2.486 102 K HA 0.058 4.376 4.320 -0.003 0.000 0.194 102 K C 0.119 176.642 176.600 -0.128 0.000 1.033 102 K CA 0.327 56.540 56.287 -0.123 0.000 1.004 102 K CB 0.202 32.651 32.500 -0.085 0.000 0.798 102 K HN 0.042 nan 8.250 nan 0.000 0.495 103 K N 1.241 121.554 120.400 -0.145 0.000 2.202 103 K HA 0.036 4.354 4.320 -0.003 0.000 0.264 103 K C 0.814 177.326 176.600 -0.146 0.000 1.010 103 K CA 0.115 56.331 56.287 -0.118 0.000 0.940 103 K CB 1.051 33.500 32.500 -0.086 0.000 0.983 103 K HN -0.101 nan 8.250 nan 0.000 0.475 104 K N 0.424 120.763 120.400 -0.101 0.000 2.062 104 K HA -0.025 4.293 4.320 -0.003 0.000 0.205 104 K C -0.147 176.422 176.600 -0.051 0.000 1.051 104 K CA 0.995 57.236 56.287 -0.077 0.000 0.941 104 K CB 0.307 32.777 32.500 -0.050 0.000 0.719 104 K HN 0.414 nan 8.250 nan 0.000 0.440 105 S N 0.007 115.601 115.700 -0.177 0.000 2.571 105 S HA 0.420 4.888 4.470 -0.003 0.000 0.284 105 S C -1.405 172.977 174.600 -0.363 0.000 1.128 105 S CA -0.898 57.076 58.200 -0.377 0.000 0.970 105 S CB 2.523 65.330 63.200 -0.655 0.000 1.039 105 S HN -0.034 nan 8.310 nan 0.000 0.485 106 V N 2.811 122.558 119.914 -0.279 0.000 2.531 106 V HA 0.572 4.690 4.120 -0.003 0.000 0.301 106 V C -0.279 175.836 176.094 0.035 0.000 1.034 106 V CA -0.541 61.738 62.300 -0.034 0.000 0.865 106 V CB 2.046 33.873 31.823 0.007 0.000 0.995 106 V HN 0.920 nan 8.190 nan 0.000 0.424 107 T N 3.971 118.622 114.554 0.163 0.000 2.824 107 T HA 0.592 4.940 4.350 -0.003 0.000 0.280 107 T C -0.365 174.340 174.700 0.008 0.000 0.995 107 T CA -0.465 61.700 62.100 0.107 0.000 1.009 107 T CB 1.811 70.775 68.868 0.159 0.000 0.955 107 T HN 0.336 nan 8.240 nan 0.000 0.452 108 V N 4.633 124.505 119.914 -0.069 0.000 2.347 108 V HA 0.430 4.548 4.120 -0.003 0.000 0.280 108 V C -0.237 175.732 176.094 -0.208 0.000 1.021 108 V CA -0.702 61.443 62.300 -0.258 0.000 0.847 108 V CB 0.807 32.478 31.823 -0.254 0.000 0.990 108 V HN 0.708 nan 8.190 nan 0.000 0.444 109 L N 3.580 124.663 121.223 -0.232 0.000 2.325 109 L HA 0.552 4.890 4.340 -0.003 0.000 0.278 109 L C -0.265 176.491 176.870 -0.191 0.000 1.023 109 L CA -0.614 54.121 54.840 -0.176 0.000 0.811 109 L CB 2.067 44.034 42.059 -0.154 0.000 1.249 109 L HN 0.606 nan 8.230 nan 0.000 0.431 110 D N 1.549 121.850 120.400 -0.166 0.000 2.295 110 D HA 0.290 4.928 4.640 -0.003 0.000 0.248 110 D C 0.359 176.533 176.300 -0.211 0.000 1.154 110 D CA -0.403 53.492 54.000 -0.174 0.000 0.857 110 D CB 1.465 42.175 40.800 -0.150 0.000 1.117 110 D HN 0.261 nan 8.370 nan 0.000 0.468 111 V N 1.614 121.361 119.914 -0.278 0.000 3.253 111 V HA 0.445 4.563 4.120 -0.003 0.000 0.320 111 V C 1.645 177.324 176.094 -0.690 0.000 1.442 111 V CA 0.285 62.352 62.300 -0.388 0.000 1.097 111 V CB 0.382 32.002 31.823 -0.337 0.000 1.008 111 V HN 0.530 nan 8.190 nan 0.000 0.463 112 G N 0.557 108.975 108.800 -0.636 0.000 2.470 112 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.220 112 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.220 112 G C 0.975 175.318 174.900 -0.928 0.000 1.121 112 G CA 1.097 45.685 45.100 -0.852 0.000 0.766 112 G HN 0.495 nan 8.290 nan 0.000 0.553 113 D N 1.022 121.029 120.400 -0.655 0.000 2.182 113 D HA -0.059 4.579 4.640 -0.003 0.000 0.201 113 D C 2.745 178.765 176.300 -0.468 0.000 0.986 113 D CA 1.091 54.776 54.000 -0.525 0.000 0.847 113 D CB -0.317 40.345 40.800 -0.230 0.000 0.942 113 D HN 0.315 nan 8.370 nan 0.000 0.467 114 A N -0.185 122.286 122.820 -0.581 0.000 1.972 114 A HA -0.199 4.119 4.320 -0.003 0.000 0.219 114 A C 1.940 179.231 177.584 -0.487 0.000 1.169 114 A CA 1.009 52.735 52.037 -0.518 0.000 0.635 114 A CB -1.035 17.503 19.000 -0.771 0.000 0.810 114 A HN 0.415 nan 8.150 nan 0.000 0.446 115 Y N -2.173 117.794 120.300 -0.555 0.000 2.373 115 Y HA -0.141 4.406 4.550 -0.004 0.000 0.293 115 Y C 1.873 177.805 175.900 0.053 0.000 1.129 115 Y CA 0.105 58.008 58.100 -0.330 0.000 1.226 115 Y CB -0.218 38.057 38.460 -0.309 0.000 1.000 115 Y HN 0.301 nan 8.280 nan 0.000 0.549 116 F N -0.181 119.852 119.950 0.137 0.000 2.451 116 F HA -0.155 4.370 4.527 -0.003 0.000 0.299 116 F C 2.207 178.103 175.800 0.159 0.000 1.101 116 F CA 0.423 58.519 58.000 0.159 0.000 1.436 116 F CB -0.983 38.091 39.000 0.123 0.000 1.074 116 F HN -0.068 nan 8.300 nan 0.000 0.553 117 S N -0.886 115.013 115.700 0.331 0.000 2.461 117 S HA 0.035 4.503 4.470 -0.003 0.000 0.228 117 S C 0.864 175.635 174.600 0.285 0.000 1.005 117 S CA 0.176 58.546 58.200 0.284 0.000 0.942 117 S CB -0.033 63.337 63.200 0.283 0.000 0.776 117 S HN -0.045 nan 8.310 nan 0.000 0.514 118 V N 4.943 125.052 119.914 0.326 0.000 2.465 118 V HA 0.305 4.423 4.120 -0.003 0.000 0.279 118 V C -2.223 174.025 176.094 0.257 0.000 1.045 118 V CA -2.235 60.243 62.300 0.297 0.000 0.938 118 V CB 1.095 33.131 31.823 0.356 0.000 0.986 118 V HN 0.139 nan 8.190 nan 0.000 0.467 119 P HA 0.227 nan 4.420 nan 0.000 0.274 119 P C -0.830 176.583 177.300 0.188 0.000 1.231 119 P CA -0.443 62.767 63.100 0.184 0.000 0.790 119 P CB 1.340 33.126 31.700 0.143 0.000 0.951 120 L N 2.349 123.685 121.223 0.188 0.000 2.325 120 L HA 0.368 4.706 4.340 -0.003 0.000 0.279 120 L C 0.090 177.054 176.870 0.157 0.000 1.054 120 L CA -0.534 54.420 54.840 0.190 0.000 0.804 120 L CB 0.484 42.672 42.059 0.215 0.000 1.200 120 L HN 0.272 nan 8.230 nan 0.000 0.436 121 D N 3.017 123.503 120.400 0.144 0.000 2.581 121 D HA -0.089 4.549 4.640 -0.003 0.000 0.238 121 D C 0.948 177.331 176.300 0.138 0.000 1.145 121 D CA 0.728 54.803 54.000 0.125 0.000 0.866 121 D CB 0.750 41.607 40.800 0.095 0.000 1.151 121 D HN 0.680 nan 8.370 nan 0.000 0.500 122 E N 2.633 122.892 120.200 0.098 0.000 2.118 122 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 122 E C 0.796 177.427 176.600 0.052 0.000 0.992 122 E CA 1.158 57.599 56.400 0.069 0.000 0.804 122 E CB 0.077 29.806 29.700 0.050 0.000 0.741 122 E HN 0.592 nan 8.360 nan 0.000 0.458 123 D N -0.504 119.940 120.400 0.075 0.000 2.350 123 D HA -0.089 4.549 4.640 -0.003 0.000 0.216 123 D C 1.115 177.472 176.300 0.096 0.000 0.968 123 D CA 0.502 54.541 54.000 0.065 0.000 0.894 123 D CB -0.076 40.778 40.800 0.089 0.000 0.909 123 D HN 0.119 nan 8.370 nan 0.000 0.520 124 F N 0.472 120.406 119.950 -0.027 0.000 2.717 124 F HA 0.217 4.742 4.527 -0.003 0.000 0.295 124 F C 1.827 177.578 175.800 -0.082 0.000 1.117 124 F CA -0.032 57.968 58.000 -0.001 0.000 1.361 124 F CB 0.296 39.263 39.000 -0.056 0.000 1.112 124 F HN -0.264 nan 8.300 nan 0.000 0.594 125 R N 1.128 121.581 120.500 -0.078 0.000 2.105 125 R HA -0.189 4.149 4.340 -0.003 0.000 0.239 125 R C 2.231 178.403 176.300 -0.213 0.000 1.135 125 R CA 1.898 57.940 56.100 -0.096 0.000 0.967 125 R CB -0.515 29.787 30.300 0.003 0.000 0.861 125 R HN 0.380 nan 8.270 nan 0.000 0.442 126 K N -0.103 120.104 120.400 -0.321 0.000 2.152 126 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 126 K C 1.215 177.611 176.600 -0.340 0.000 1.048 126 K CA 1.589 57.699 56.287 -0.296 0.000 0.933 126 K CB -0.365 31.941 32.500 -0.324 0.000 0.721 126 K HN 0.191 nan 8.250 nan 0.000 0.447 127 Y N 2.514 122.504 120.300 -0.515 0.000 2.571 127 Y HA -0.056 4.491 4.550 -0.003 0.000 0.294 127 Y C 2.084 177.754 175.900 -0.383 0.000 1.141 127 Y CA 1.186 58.876 58.100 -0.684 0.000 1.308 127 Y CB -0.331 37.461 38.460 -1.112 0.000 1.002 127 Y HN 0.337 nan 8.280 nan 0.000 0.551 128 T N -2.477 112.009 114.554 -0.113 0.000 3.206 128 T HA 0.540 4.888 4.350 -0.003 0.000 0.253 128 T C 0.722 175.653 174.700 0.385 0.000 1.042 128 T CA -0.107 62.118 62.100 0.209 0.000 0.931 128 T CB -0.639 68.358 68.868 0.215 0.000 1.029 128 T HN 0.180 nan 8.240 nan 0.000 0.564 129 A N 1.729 124.683 122.820 0.224 0.000 2.498 129 A HA 0.578 4.896 4.320 -0.003 0.000 0.239 129 A C -0.049 177.701 177.584 0.276 0.000 1.068 129 A CA -0.483 51.656 52.037 0.170 0.000 0.766 129 A CB -0.348 18.706 19.000 0.091 0.000 1.003 129 A HN 0.806 nan 8.150 nan 0.000 0.497 130 F N -0.953 119.050 119.950 0.089 0.000 2.726 130 F HA 0.856 5.381 4.527 -0.003 0.000 0.324 130 F C -0.427 175.388 175.800 0.024 0.000 1.140 130 F CA -0.872 57.152 58.000 0.040 0.000 0.964 130 F CB 1.386 40.403 39.000 0.029 0.000 1.399 130 F HN 0.346 nan 8.300 nan 0.000 0.491 131 T N 2.199 116.867 114.554 0.190 0.000 3.011 131 T HA 0.499 4.847 4.350 -0.003 0.000 0.303 131 T C -0.721 174.038 174.700 0.097 0.000 0.997 131 T CA -0.366 61.753 62.100 0.032 0.000 1.007 131 T CB 1.249 70.106 68.868 -0.019 0.000 1.017 131 T HN 0.600 nan 8.240 nan 0.000 0.443 132 I N 6.167 126.782 120.570 0.076 0.000 2.322 132 I HA 0.264 4.432 4.170 -0.003 0.000 0.292 132 I C -1.800 174.301 176.117 -0.027 0.000 1.060 132 I CA -2.009 59.320 61.300 0.049 0.000 1.309 132 I CB 0.886 38.937 38.000 0.085 0.000 1.415 132 I HN 0.312 nan 8.210 nan 0.000 0.492 133 P HA 0.214 nan 4.420 nan 0.000 0.279 133 P C -0.746 176.512 177.300 -0.070 0.000 1.276 133 P CA -0.412 62.649 63.100 -0.065 0.000 0.801 133 P CB 1.329 32.984 31.700 -0.075 0.000 1.127 134 S N -0.822 114.834 115.700 -0.074 0.000 2.600 134 S HA 0.539 5.007 4.470 -0.003 0.000 0.300 134 S C 0.061 174.616 174.600 -0.075 0.000 1.087 134 S CA -0.969 57.188 58.200 -0.072 0.000 0.965 134 S CB 0.486 63.645 63.200 -0.067 0.000 1.089 134 S HN 0.278 nan 8.310 nan 0.000 0.496 135 I N 2.786 123.314 120.570 -0.071 0.000 2.598 135 I HA 0.114 4.282 4.170 -0.003 0.000 0.284 135 I C 0.941 177.019 176.117 -0.065 0.000 1.140 135 I CA 0.341 61.598 61.300 -0.070 0.000 1.420 135 I CB -0.263 37.700 38.000 -0.063 0.000 1.387 135 I HN 0.968 nan 8.210 nan 0.000 0.553 136 N N 5.341 123.999 118.700 -0.069 0.000 2.741 136 N HA -0.266 4.472 4.740 -0.003 0.000 0.251 136 N C -0.018 175.455 175.510 -0.062 0.000 1.112 136 N CA 1.025 54.037 53.050 -0.063 0.000 0.750 136 N CB -1.025 37.431 38.487 -0.052 0.000 1.119 136 N HN 0.823 nan 8.380 nan 0.000 0.561 137 N N -1.073 117.586 118.700 -0.068 0.000 2.721 137 N HA -0.235 4.503 4.740 -0.003 0.000 0.249 137 N C 0.373 175.848 175.510 -0.058 0.000 1.072 137 N CA 1.303 54.314 53.050 -0.065 0.000 0.710 137 N CB -0.929 37.520 38.487 -0.065 0.000 0.993 137 N HN 0.711 nan 8.380 nan 0.000 0.547 138 E N -0.277 119.889 120.200 -0.056 0.000 2.112 138 E HA -0.047 4.301 4.350 -0.003 0.000 0.190 138 E C 0.934 177.503 176.600 -0.052 0.000 0.979 138 E CA 1.238 57.608 56.400 -0.050 0.000 0.814 138 E CB 0.209 29.882 29.700 -0.046 0.000 0.762 138 E HN 0.576 nan 8.360 nan 0.000 0.460 139 T N -1.752 112.768 114.554 -0.057 0.000 2.888 139 T HA 0.281 4.629 4.350 -0.003 0.000 0.284 139 T C -2.324 172.334 174.700 -0.069 0.000 1.017 139 T CA -2.121 59.942 62.100 -0.062 0.000 1.022 139 T CB 1.686 70.516 68.868 -0.063 0.000 1.013 139 T HN -0.266 nan 8.240 nan 0.000 0.465 140 P HA 0.160 nan 4.420 nan 0.000 0.229 140 P C 0.723 177.968 177.300 -0.091 0.000 1.150 140 P CA 1.248 64.300 63.100 -0.079 0.000 0.765 140 P CB -0.509 31.142 31.700 -0.082 0.000 0.783 141 G N -0.120 108.622 108.800 -0.097 0.000 3.039 141 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.686 141 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.686 141 G C -0.627 174.185 174.900 -0.147 0.000 1.066 141 G CA -0.953 44.084 45.100 -0.104 0.000 0.774 141 G HN 0.131 nan 8.290 nan 0.000 0.591 142 I N 3.148 123.619 120.570 -0.166 0.000 2.371 142 I HA 0.412 4.580 4.170 -0.003 0.000 0.290 142 I C 0.853 176.727 176.117 -0.405 0.000 1.028 142 I CA -0.526 60.599 61.300 -0.291 0.000 1.345 142 I CB 0.935 38.788 38.000 -0.246 0.000 1.407 142 I HN 0.284 nan 8.210 nan 0.000 0.501 143 R N 5.970 126.147 120.500 -0.539 0.000 2.514 143 R HA 0.609 4.947 4.340 -0.003 0.000 0.301 143 R C -1.459 174.399 176.300 -0.736 0.000 0.962 143 R CA -0.891 54.902 56.100 -0.511 0.000 0.882 143 R CB 1.950 32.056 30.300 -0.323 0.000 1.143 143 R HN 0.438 nan 8.270 nan 0.000 0.452 144 Y N 0.180 120.102 120.300 -0.631 0.000 2.588 144 Y HA 0.251 4.799 4.550 -0.003 0.000 0.343 144 Y C 0.148 175.683 175.900 -0.609 0.000 1.065 144 Y CA -0.871 56.818 58.100 -0.685 0.000 1.038 144 Y CB 2.162 40.011 38.460 -1.020 0.000 1.297 144 Y HN 0.475 nan 8.280 nan 0.000 0.467 145 Q N 0.225 119.954 119.800 -0.118 0.000 2.528 145 Q HA 0.566 4.904 4.340 -0.003 0.000 0.289 145 Q C -1.988 174.045 176.000 0.055 0.000 1.091 145 Q CA -1.090 54.732 55.803 0.030 0.000 0.797 145 Q CB 2.357 31.108 28.738 0.022 0.000 1.466 145 Q HN 0.663 nan 8.270 nan 0.000 0.436 146 Y N 1.040 121.434 120.300 0.156 0.000 2.299 146 Y HA 0.247 4.795 4.550 -0.003 0.000 0.326 146 Y C 0.795 176.746 175.900 0.086 0.000 1.164 146 Y CA -0.006 58.181 58.100 0.144 0.000 1.234 146 Y CB 1.246 39.821 38.460 0.192 0.000 1.219 146 Y HN 0.701 nan 8.280 nan 0.000 0.497 147 N N 1.005 119.825 118.700 0.200 0.000 2.220 147 N HA 0.080 4.818 4.740 -0.003 0.000 0.195 147 N C -0.491 175.141 175.510 0.203 0.000 1.123 147 N CA 0.421 53.563 53.050 0.153 0.000 0.874 147 N CB 0.880 39.414 38.487 0.079 0.000 0.995 147 N HN 0.370 nan 8.380 nan 0.000 0.498 148 V N -2.251 117.842 119.914 0.297 0.000 3.155 148 V HA 0.530 4.648 4.120 -0.003 0.000 0.313 148 V C 0.139 176.452 176.094 0.364 0.000 1.162 148 V CA -1.216 61.278 62.300 0.323 0.000 1.048 148 V CB 1.470 33.501 31.823 0.347 0.000 1.092 148 V HN -0.152 nan 8.190 nan 0.000 0.447 149 L N 3.404 124.833 121.223 0.343 0.000 2.534 149 L HA 0.294 4.632 4.340 -0.003 0.000 0.271 149 L C -2.059 174.979 176.870 0.279 0.000 1.178 149 L CA -0.980 54.029 54.840 0.283 0.000 0.907 149 L CB 0.298 42.481 42.059 0.206 0.000 1.164 149 L HN 0.543 nan 8.230 nan 0.000 0.482 150 P HA 0.141 nan 4.420 nan 0.000 0.284 150 P C -1.132 176.198 177.300 0.051 0.000 1.253 150 P CA -0.676 62.299 63.100 -0.208 0.000 0.800 150 P CB 0.851 32.073 31.700 -0.796 0.000 0.961 151 Q N 0.790 120.702 119.800 0.187 0.000 2.337 151 Q HA 0.359 4.697 4.340 -0.003 0.000 0.270 151 Q C 1.258 177.430 176.000 0.288 0.000 1.002 151 Q CA 0.954 56.879 55.803 0.203 0.000 0.888 151 Q CB -0.006 28.817 28.738 0.141 0.000 1.222 151 Q HN 0.879 nan 8.270 nan 0.000 0.400 152 G N 1.711 110.662 108.800 0.251 0.000 2.258 152 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.233 152 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.233 152 G C -0.610 174.481 174.900 0.318 0.000 1.006 152 G CA -0.165 45.150 45.100 0.358 0.000 0.620 152 G HN 0.655 nan 8.290 nan 0.000 0.511 153 W N 2.725 123.895 121.300 -0.218 0.000 2.287 153 W HA 0.717 5.376 4.660 -0.002 0.000 0.313 153 W C 1.128 177.406 176.519 -0.401 0.000 1.267 153 W CA -0.584 56.464 57.345 -0.496 0.000 1.201 153 W CB 0.780 29.748 29.460 -0.820 0.000 1.196 153 W HN 0.048 nan 8.180 nan 0.000 0.536 154 K N 3.016 122.879 120.400 -0.894 0.000 2.288 154 K HA -0.031 4.287 4.320 -0.003 0.000 0.201 154 K C 2.082 177.982 176.600 -1.166 0.000 1.048 154 K CA 1.129 56.733 56.287 -1.139 0.000 0.956 154 K CB -0.142 31.261 32.500 -1.828 0.000 0.746 154 K HN 0.756 nan 8.250 nan 0.000 0.461 155 G N 0.480 108.049 108.800 -2.052 0.000 2.448 155 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.219 155 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.219 155 G C 1.402 175.665 174.900 -1.062 0.000 1.127 155 G CA 0.607 44.575 45.100 -1.888 0.000 0.766 155 G HN 0.158 nan 8.290 nan 0.000 0.552 156 S N 1.550 116.725 115.700 -0.875 0.000 2.343 156 S HA -0.077 4.391 4.470 -0.003 0.000 0.219 156 S C 0.298 174.431 174.600 -0.780 0.000 1.033 156 S CA 1.577 59.393 58.200 -0.641 0.000 1.014 156 S CB -0.811 61.937 63.200 -0.753 0.000 0.915 156 S HN 0.386 nan 8.310 nan 0.000 0.435 157 P HA -0.009 nan 4.420 nan 0.000 0.218 157 P C 1.308 178.490 177.300 -0.197 0.000 1.149 157 P CA 1.430 64.305 63.100 -0.374 0.000 0.817 157 P CB -0.151 31.396 31.700 -0.255 0.000 0.785 158 A N 0.426 123.080 122.820 -0.277 0.000 1.865 158 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 158 A C 2.382 179.868 177.584 -0.165 0.000 1.191 158 A CA 1.794 53.695 52.037 -0.226 0.000 0.623 158 A CB -1.657 17.155 19.000 -0.313 0.000 0.826 158 A HN 0.131 nan 8.150 nan 0.000 0.444 159 I N -2.424 118.082 120.570 -0.107 0.000 2.252 159 I HA -0.193 3.975 4.170 -0.003 0.000 0.245 159 I C 2.242 178.387 176.117 0.046 0.000 1.102 159 I CA 1.378 62.687 61.300 0.015 0.000 1.385 159 I CB -0.205 37.867 38.000 0.120 0.000 1.064 159 I HN 0.410 nan 8.210 nan 0.000 0.414 160 F N 1.822 121.714 119.950 -0.098 0.000 2.661 160 F HA -0.133 4.392 4.527 -0.003 0.000 0.298 160 F C 2.551 178.336 175.800 -0.025 0.000 1.137 160 F CA 0.679 58.668 58.000 -0.018 0.000 1.454 160 F CB -0.202 38.843 39.000 0.074 0.000 1.103 160 F HN 0.150 nan 8.300 nan 0.000 0.577 161 Q N -0.155 119.651 119.800 0.010 0.000 2.135 161 Q HA -0.217 4.121 4.340 -0.003 0.000 0.204 161 Q C 2.034 177.950 176.000 -0.141 0.000 0.981 161 Q CA 2.066 57.850 55.803 -0.032 0.000 0.856 161 Q CB -1.031 27.690 28.738 -0.027 0.000 0.902 161 Q HN 0.422 nan 8.270 nan 0.000 0.425 162 S N 1.227 116.824 115.700 -0.173 0.000 2.370 162 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 162 S C 2.130 176.551 174.600 -0.298 0.000 1.033 162 S CA 1.444 59.532 58.200 -0.188 0.000 1.011 162 S CB -0.479 62.636 63.200 -0.142 0.000 0.852 162 S HN 0.413 nan 8.310 nan 0.000 0.457 163 S N 1.521 116.906 115.700 -0.524 0.000 2.371 163 S HA 0.056 4.524 4.470 -0.003 0.000 0.224 163 S C 1.861 176.065 174.600 -0.660 0.000 1.029 163 S CA 1.282 59.043 58.200 -0.732 0.000 0.978 163 S CB -0.448 61.989 63.200 -1.272 0.000 0.833 163 S HN 0.388 nan 8.310 nan 0.000 0.466 164 M N 2.053 121.326 119.600 -0.546 0.000 2.106 164 M HA -0.115 4.363 4.480 -0.003 0.000 0.259 164 M C 2.012 178.205 176.300 -0.177 0.000 1.068 164 M CA 1.653 56.848 55.300 -0.175 0.000 1.100 164 M CB -1.353 31.294 32.600 0.079 0.000 1.351 164 M HN 0.187 nan 8.290 nan 0.000 0.404 165 T N 0.572 115.028 114.554 -0.165 0.000 2.708 165 T HA -0.162 4.186 4.350 -0.003 0.000 0.266 165 T C 1.767 176.383 174.700 -0.140 0.000 1.037 165 T CA 1.736 63.768 62.100 -0.113 0.000 1.146 165 T CB -0.154 68.663 68.868 -0.086 0.000 0.865 165 T HN 0.440 nan 8.240 nan 0.000 0.435 166 K N 0.646 120.918 120.400 -0.214 0.000 2.020 166 K HA -0.064 4.254 4.320 -0.003 0.000 0.212 166 K C 2.238 178.676 176.600 -0.270 0.000 1.050 166 K CA 1.440 57.595 56.287 -0.221 0.000 0.929 166 K CB -0.482 31.839 32.500 -0.298 0.000 0.714 166 K HN 0.335 nan 8.250 nan 0.000 0.443 167 I N 1.132 121.400 120.570 -0.504 0.000 2.248 167 I HA -0.295 3.873 4.170 -0.003 0.000 0.248 167 I C 2.087 178.123 176.117 -0.135 0.000 1.107 167 I CA 1.398 62.379 61.300 -0.532 0.000 1.373 167 I CB -0.221 37.393 38.000 -0.644 0.000 1.055 167 I HN 0.154 nan 8.210 nan 0.000 0.418 168 L N -0.358 120.806 121.223 -0.099 0.000 2.529 168 L HA -0.002 4.336 4.340 -0.003 0.000 0.223 168 L C 2.258 179.155 176.870 0.044 0.000 1.113 168 L CA 0.206 55.038 54.840 -0.014 0.000 0.861 168 L CB -0.297 41.757 42.059 -0.009 0.000 1.012 168 L HN 0.173 nan 8.230 nan 0.000 0.461 169 E N 1.033 121.248 120.200 0.024 0.000 2.049 169 E HA -0.233 4.115 4.350 -0.003 0.000 0.198 169 E C -0.622 176.019 176.600 0.068 0.000 1.007 169 E CA 1.855 58.277 56.400 0.037 0.000 0.809 169 E CB -0.506 29.209 29.700 0.025 0.000 0.749 169 E HN 0.307 nan 8.360 nan 0.000 0.450 170 P HA -0.161 nan 4.420 nan 0.000 0.215 170 P C 1.072 178.441 177.300 0.115 0.000 1.157 170 P CA 1.068 64.265 63.100 0.162 0.000 0.868 170 P CB -0.145 31.740 31.700 0.309 0.000 0.788 171 F N 0.491 120.367 119.950 -0.124 0.000 2.134 171 F HA -0.125 4.402 4.527 0.001 0.000 0.299 171 F C 2.279 178.008 175.800 -0.119 0.000 1.097 171 F CA 1.464 59.310 58.000 -0.256 0.000 1.264 171 F CB -0.320 38.372 39.000 -0.513 0.000 1.001 171 F HN -0.291 nan 8.300 nan 0.000 0.479 172 R N 0.173 120.664 120.500 -0.014 0.000 2.075 172 R HA -0.165 4.173 4.340 -0.003 0.000 0.232 172 R C 2.356 178.591 176.300 -0.108 0.000 1.126 172 R CA 1.640 57.701 56.100 -0.065 0.000 0.963 172 R CB -0.415 29.895 30.300 0.016 0.000 0.858 172 R HN 0.221 nan 8.270 nan 0.000 0.435 173 K N 0.957 121.320 120.400 -0.062 0.000 2.063 173 K HA -0.214 4.104 4.320 -0.003 0.000 0.208 173 K C 1.827 178.375 176.600 -0.086 0.000 1.048 173 K CA 1.664 57.920 56.287 -0.051 0.000 0.928 173 K CB 0.131 32.624 32.500 -0.011 0.000 0.713 173 K HN 0.217 nan 8.250 nan 0.000 0.442 174 Q N -0.353 119.369 119.800 -0.131 0.000 2.389 174 Q HA 0.040 4.378 4.340 -0.003 0.000 0.204 174 Q C -0.185 175.669 176.000 -0.244 0.000 0.944 174 Q CA 0.501 56.212 55.803 -0.154 0.000 0.908 174 Q CB 0.423 29.085 28.738 -0.127 0.000 1.002 174 Q HN 0.247 nan 8.270 nan 0.000 0.493 175 N N 0.574 119.061 118.700 -0.355 0.000 2.752 175 N HA 0.139 4.877 4.740 -0.003 0.000 0.260 175 N C -2.458 172.914 175.510 -0.230 0.000 1.562 175 N CA -0.815 52.017 53.050 -0.364 0.000 0.788 175 N CB 1.460 39.535 38.487 -0.687 0.000 1.192 175 N HN 0.041 nan 8.380 nan 0.000 0.503 176 P HA 0.074 nan 4.420 nan 0.000 0.241 176 P C 0.211 177.475 177.300 -0.059 0.000 1.191 176 P CA 0.845 63.895 63.100 -0.084 0.000 0.771 176 P CB 0.507 32.170 31.700 -0.062 0.000 0.929 177 D N -0.678 119.686 120.400 -0.060 0.000 2.363 177 D HA 0.171 4.809 4.640 -0.003 0.000 0.214 177 D C 0.663 176.952 176.300 -0.018 0.000 1.093 177 D CA 0.043 54.022 54.000 -0.035 0.000 0.837 177 D CB 0.460 41.242 40.800 -0.030 0.000 0.948 177 D HN 0.253 nan 8.370 nan 0.000 0.507 178 I N 1.138 121.694 120.570 -0.024 0.000 2.353 178 I HA 0.147 4.315 4.170 -0.003 0.000 0.293 178 I C -0.055 176.093 176.117 0.052 0.000 0.992 178 I CA -0.786 60.535 61.300 0.035 0.000 1.268 178 I CB 2.237 40.274 38.000 0.063 0.000 1.387 178 I HN -0.293 nan 8.210 nan 0.000 0.478 179 V N 8.287 128.243 119.914 0.070 0.000 2.459 179 V HA 0.553 4.671 4.120 -0.003 0.000 0.295 179 V C -0.398 175.767 176.094 0.118 0.000 1.029 179 V CA -0.334 62.005 62.300 0.064 0.000 0.874 179 V CB 1.475 33.304 31.823 0.011 0.000 0.985 179 V HN 0.505 nan 8.190 nan 0.000 0.438 180 I N 7.508 128.159 120.570 0.135 0.000 2.465 180 I HA 0.469 4.637 4.170 -0.003 0.000 0.291 180 I C -1.480 174.780 176.117 0.238 0.000 1.014 180 I CA -0.788 60.613 61.300 0.169 0.000 1.093 180 I CB 1.909 39.986 38.000 0.129 0.000 1.267 180 I HN 0.750 nan 8.210 nan 0.000 0.431 181 Y N 5.729 126.110 120.300 0.135 0.000 2.386 181 Y HA 0.335 4.883 4.550 -0.004 0.000 0.334 181 Y C -0.826 175.233 175.900 0.265 0.000 1.002 181 Y CA -0.740 57.458 58.100 0.164 0.000 1.068 181 Y CB 1.678 40.216 38.460 0.131 0.000 1.203 181 Y HN 0.547 nan 8.280 nan 0.000 0.443 182 Q N 5.242 124.882 119.800 -0.268 0.000 2.274 182 Q HA 0.326 4.664 4.340 -0.003 0.000 0.256 182 Q C -2.085 173.610 176.000 -0.508 0.000 0.927 182 Q CA -0.707 54.958 55.803 -0.230 0.000 0.939 182 Q CB 1.072 29.771 28.738 -0.065 0.000 1.201 182 Q HN 0.771 nan 8.270 nan 0.000 0.426 183 Y N 5.927 126.064 120.300 -0.272 0.000 2.332 183 Y HA 0.236 4.784 4.550 -0.004 0.000 0.325 183 Y C 0.109 176.049 175.900 0.067 0.000 1.054 183 Y CA -0.389 57.618 58.100 -0.154 0.000 1.119 183 Y CB 0.648 39.074 38.460 -0.057 0.000 1.168 183 Y HN 0.970 nan 8.280 nan 0.000 0.439 184 M N 1.503 120.819 119.600 -0.474 0.000 7.319 184 M HA -0.404 4.074 4.480 -0.003 0.000 0.292 184 M C -0.114 176.225 176.300 0.064 0.000 0.480 184 M CA 2.342 57.487 55.300 -0.258 0.000 1.311 184 M CB -0.953 31.536 32.600 -0.185 0.000 0.421 184 M HN 0.645 nan 8.290 nan 0.000 0.545 185 D N 0.922 121.414 120.400 0.154 0.000 2.368 185 D HA 0.239 4.877 4.640 -0.003 0.000 0.218 185 D C -0.575 175.714 176.300 -0.018 0.000 1.112 185 D CA 0.386 54.443 54.000 0.094 0.000 0.834 185 D CB 0.069 40.893 40.800 0.040 0.000 0.953 185 D HN 0.306 nan 8.370 nan 0.000 0.505 186 D N 0.366 120.804 120.400 0.062 0.000 2.340 186 D HA 0.348 4.986 4.640 -0.003 0.000 0.240 186 D C -0.018 176.237 176.300 -0.074 0.000 1.001 186 D CA -0.471 53.494 54.000 -0.058 0.000 0.888 186 D CB 2.453 43.200 40.800 -0.087 0.000 1.310 186 D HN -0.086 nan 8.370 nan 0.000 0.474 187 L N 1.912 123.025 121.223 -0.182 0.000 2.296 187 L HA 0.319 4.657 4.340 -0.003 0.000 0.286 187 L C -0.899 175.846 176.870 -0.208 0.000 1.023 187 L CA -0.807 53.972 54.840 -0.102 0.000 0.812 187 L CB 0.793 42.800 42.059 -0.086 0.000 1.223 187 L HN 0.256 nan 8.230 nan 0.000 0.421 188 Y N 3.081 123.444 120.300 0.105 0.000 2.341 188 Y HA 0.370 4.918 4.550 -0.004 0.000 0.340 188 Y C 0.049 176.021 175.900 0.120 0.000 0.997 188 Y CA -0.665 57.519 58.100 0.140 0.000 1.149 188 Y CB 1.453 40.050 38.460 0.228 0.000 1.171 188 Y HN 0.150 nan 8.280 nan 0.000 0.494 189 V N 3.629 123.650 119.914 0.178 0.000 2.376 189 V HA 0.676 4.794 4.120 -0.003 0.000 0.287 189 V C 0.258 176.477 176.094 0.209 0.000 1.015 189 V CA -0.759 61.630 62.300 0.148 0.000 0.834 189 V CB 1.269 33.120 31.823 0.047 0.000 1.001 189 V HN 0.920 nan 8.190 nan 0.000 0.428 190 G N 2.885 111.796 108.800 0.186 0.000 2.448 190 G HA2 0.775 4.732 3.960 -0.003 0.000 0.324 190 G HA3 0.775 4.732 3.960 -0.003 0.000 0.324 190 G C -0.493 174.509 174.900 0.171 0.000 1.203 190 G CA -0.185 45.015 45.100 0.165 0.000 0.954 190 G HN 0.931 nan 8.290 nan 0.000 0.480 191 S N -0.293 115.517 115.700 0.183 0.000 2.638 191 S HA 0.504 4.972 4.470 -0.003 0.000 0.274 191 S C -0.784 173.855 174.600 0.065 0.000 1.157 191 S CA -0.740 57.555 58.200 0.157 0.000 0.826 191 S CB 2.301 65.676 63.200 0.291 0.000 1.139 191 S HN 0.293 nan 8.310 nan 0.000 0.474 192 D N 0.579 121.007 120.400 0.046 0.000 2.369 192 D HA 0.312 4.950 4.640 -0.003 0.000 0.211 192 D C 0.418 176.736 176.300 0.029 0.000 1.077 192 D CA 0.026 54.033 54.000 0.012 0.000 0.842 192 D CB 0.009 40.807 40.800 -0.003 0.000 0.947 192 D HN 0.443 nan 8.370 nan 0.000 0.509 193 L N 1.191 122.458 121.223 0.073 0.000 2.482 193 L HA 0.034 4.372 4.340 -0.003 0.000 0.273 193 L C 1.099 178.011 176.870 0.069 0.000 1.228 193 L CA 0.117 55.004 54.840 0.078 0.000 0.827 193 L CB 0.452 42.583 42.059 0.120 0.000 1.099 193 L HN -0.186 nan 8.230 nan 0.000 0.494 194 E N 0.440 120.672 120.200 0.054 0.000 2.418 194 E HA -0.090 4.258 4.350 -0.003 0.000 0.261 194 E C 0.887 177.536 176.600 0.081 0.000 1.070 194 E CA -0.193 56.234 56.400 0.045 0.000 0.931 194 E CB 0.782 30.500 29.700 0.030 0.000 0.954 194 E HN 0.392 nan 8.360 nan 0.000 0.439 195 I N 2.411 123.023 120.570 0.069 0.000 2.226 195 I HA -0.151 4.017 4.170 -0.003 0.000 0.245 195 I C 1.858 178.053 176.117 0.131 0.000 1.100 195 I CA 1.947 63.310 61.300 0.105 0.000 1.374 195 I CB -0.551 37.496 38.000 0.078 0.000 1.057 195 I HN 0.676 nan 8.210 nan 0.000 0.413 196 G N -0.782 108.071 108.800 0.087 0.000 2.422 196 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.218 196 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.218 196 G C 1.552 176.500 174.900 0.079 0.000 1.146 196 G CA 0.740 45.884 45.100 0.074 0.000 0.769 196 G HN 0.519 nan 8.290 nan 0.000 0.547 197 Q N -0.904 118.947 119.800 0.085 0.000 2.123 197 Q HA -0.047 4.291 4.340 -0.003 0.000 0.199 197 Q C 2.214 178.273 176.000 0.098 0.000 0.966 197 Q CA 1.152 57.001 55.803 0.077 0.000 0.845 197 Q CB -0.187 28.590 28.738 0.066 0.000 0.907 197 Q HN 0.743 nan 8.270 nan 0.000 0.439 198 H N 1.052 120.151 119.070 0.047 0.000 2.321 198 H HA -0.043 4.510 4.556 -0.004 0.000 0.300 198 H C 1.975 177.337 175.328 0.057 0.000 1.087 198 H CA 1.719 57.800 56.048 0.055 0.000 1.319 198 H CB 0.255 30.048 29.762 0.052 0.000 1.379 198 H HN 0.002 nan 8.280 nan 0.000 0.501 199 R N -0.778 119.786 120.500 0.108 0.000 2.096 199 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 199 R C 2.302 178.601 176.300 -0.002 0.000 1.127 199 R CA 1.695 57.822 56.100 0.045 0.000 0.968 199 R CB -0.210 30.143 30.300 0.089 0.000 0.861 199 R HN 0.356 nan 8.270 nan 0.000 0.440 200 T N 1.098 115.665 114.554 0.022 0.000 2.788 200 T HA -0.091 4.257 4.350 -0.003 0.000 0.268 200 T C 1.634 176.354 174.700 0.033 0.000 1.044 200 T CA 1.035 63.152 62.100 0.028 0.000 1.139 200 T CB 0.025 68.917 68.868 0.040 0.000 0.867 200 T HN 0.130 nan 8.240 nan 0.000 0.454 201 K N 0.810 121.224 120.400 0.023 0.000 2.097 201 K HA 0.058 4.376 4.320 -0.003 0.000 0.205 201 K C 2.202 178.814 176.600 0.020 0.000 1.050 201 K CA 0.657 57.002 56.287 0.097 0.000 0.938 201 K CB -0.389 32.179 32.500 0.113 0.000 0.718 201 K HN 0.310 nan 8.250 nan 0.000 0.442 202 I N 1.493 121.987 120.570 -0.126 0.000 2.179 202 I HA -0.243 3.925 4.170 -0.003 0.000 0.242 202 I C 2.454 178.503 176.117 -0.113 0.000 1.088 202 I CA 1.419 62.618 61.300 -0.169 0.000 1.357 202 I CB -1.035 36.862 38.000 -0.171 0.000 1.051 202 I HN 0.206 nan 8.210 nan 0.000 0.409 203 E N 1.445 121.615 120.200 -0.051 0.000 2.077 203 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 203 E C 2.056 178.658 176.600 0.004 0.000 0.989 203 E CA 1.554 57.941 56.400 -0.022 0.000 0.800 203 E CB -0.223 29.477 29.700 0.000 0.000 0.746 203 E HN 0.430 nan 8.360 nan 0.000 0.452 204 E N -0.520 119.709 120.200 0.049 0.000 2.097 204 E HA -0.209 4.139 4.350 -0.003 0.000 0.196 204 E C 1.993 178.667 176.600 0.124 0.000 1.000 204 E CA 1.251 57.739 56.400 0.146 0.000 0.804 204 E CB -0.227 29.641 29.700 0.281 0.000 0.740 204 E HN 0.257 nan 8.360 nan 0.000 0.454 205 L N 1.190 122.296 121.223 -0.196 0.000 2.093 205 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 205 L C 2.115 178.887 176.870 -0.164 0.000 1.085 205 L CA 1.572 56.113 54.840 -0.498 0.000 0.755 205 L CB -0.188 41.367 42.059 -0.840 0.000 0.904 205 L HN -0.051 nan 8.230 nan 0.000 0.435 206 R N -1.030 119.410 120.500 -0.100 0.000 2.091 206 R HA -0.166 4.172 4.340 -0.003 0.000 0.238 206 R C 2.196 178.506 176.300 0.017 0.000 1.136 206 R CA 1.508 57.581 56.100 -0.045 0.000 0.959 206 R CB -0.379 29.895 30.300 -0.043 0.000 0.856 206 R HN 0.462 nan 8.270 nan 0.000 0.437 207 Q N -0.127 119.696 119.800 0.039 0.000 2.084 207 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 207 Q C 2.042 178.079 176.000 0.062 0.000 0.978 207 Q CA 1.453 57.278 55.803 0.037 0.000 0.844 207 Q CB -0.497 28.252 28.738 0.019 0.000 0.898 207 Q HN 0.609 nan 8.270 nan 0.000 0.426 208 H N 0.350 119.441 119.070 0.035 0.000 2.290 208 H HA -0.093 4.461 4.556 -0.004 0.000 0.298 208 H C 2.331 177.769 175.328 0.184 0.000 1.087 208 H CA 1.347 57.460 56.048 0.108 0.000 1.291 208 H CB -0.092 29.704 29.762 0.056 0.000 1.369 208 H HN 0.172 nan 8.280 nan 0.000 0.492 209 L N 0.266 121.621 121.223 0.219 0.000 2.083 209 L HA -0.193 4.145 4.340 -0.003 0.000 0.209 209 L C 2.630 179.613 176.870 0.188 0.000 1.083 209 L CA 0.364 55.308 54.840 0.174 0.000 0.752 209 L CB -0.258 41.822 42.059 0.034 0.000 0.899 209 L HN 0.145 nan 8.230 nan 0.000 0.433 210 L N -0.230 121.062 121.223 0.116 0.000 2.131 210 L HA -0.172 4.166 4.340 -0.003 0.000 0.210 210 L C 2.503 179.414 176.870 0.069 0.000 1.092 210 L CA 1.586 56.469 54.840 0.071 0.000 0.759 210 L CB -0.482 41.595 42.059 0.030 0.000 0.903 210 L HN 0.049 nan 8.230 nan 0.000 0.435 211 R N -1.562 118.984 120.500 0.077 0.000 2.189 211 R HA -0.117 4.221 4.340 -0.003 0.000 0.223 211 R C 1.233 177.422 176.300 -0.186 0.000 1.092 211 R CA 1.158 57.216 56.100 -0.071 0.000 0.989 211 R CB -0.671 29.547 30.300 -0.136 0.000 0.876 211 R HN 0.493 nan 8.270 nan 0.000 0.457 212 W N -1.114 120.209 121.300 0.040 0.000 3.330 212 W HA 0.374 5.032 4.660 -0.004 0.000 0.348 212 W C 1.027 177.581 176.519 0.059 0.000 1.205 212 W CA 0.480 57.863 57.345 0.064 0.000 1.841 212 W CB 0.358 29.876 29.460 0.098 0.000 1.084 212 W HN 0.249 nan 8.180 nan 0.000 0.665 213 G N 0.092 108.993 108.800 0.167 0.000 2.259 213 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.217 213 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.217 213 G C 0.105 175.048 174.900 0.072 0.000 1.001 213 G CA -0.222 44.941 45.100 0.105 0.000 0.627 213 G HN 0.147 nan 8.290 nan 0.000 0.501 214 L N 3.825 125.094 121.223 0.076 0.000 2.395 214 L HA 0.375 4.713 4.340 -0.003 0.000 0.268 214 L C 0.329 177.192 176.870 -0.011 0.000 1.223 214 L CA -0.018 54.822 54.840 0.000 0.000 1.093 214 L CB -0.254 41.785 42.059 -0.033 0.000 1.349 214 L HN 0.190 nan 8.230 nan 0.000 0.427 215 T N 1.772 116.319 114.554 -0.011 0.000 2.867 215 T HA 0.035 4.383 4.350 -0.003 0.000 0.297 215 T C 0.393 175.067 174.700 -0.043 0.000 0.989 215 T CA 0.160 62.249 62.100 -0.018 0.000 1.159 215 T CB 0.406 69.269 68.868 -0.008 0.000 0.928 215 T HN 0.462 nan 8.240 nan 0.000 0.538 216 T N 6.462 120.987 114.554 -0.047 0.000 2.758 216 T HA 0.520 4.868 4.350 -0.003 0.000 0.285 216 T C -1.766 172.895 174.700 -0.065 0.000 0.981 216 T CA -0.970 61.088 62.100 -0.071 0.000 0.965 216 T CB 1.136 69.959 68.868 -0.076 0.000 0.927 216 T HN 0.473 nan 8.240 nan 0.000 0.448 234 L N 2.612 123.702 121.223 -0.222 0.000 2.399 234 L HA 0.468 4.805 4.340 -0.003 0.000 0.266 234 L C 0.275 176.806 176.870 -0.564 0.000 1.114 234 L CA -0.673 54.069 54.840 -0.163 0.000 0.804 234 L CB 0.569 42.686 42.059 0.098 0.000 1.146 234 L HN 0.482 nan 8.230 nan 0.000 0.451 235 H N 1.955 120.944 119.070 -0.135 0.000 2.348 235 H HA 0.182 4.736 4.556 -0.004 0.000 0.232 235 H C -1.919 172.967 175.328 -0.737 0.000 1.419 235 H CA -1.562 54.304 56.048 -0.304 0.000 1.416 235 H CB 0.915 30.597 29.762 -0.133 0.000 1.510 235 H HN 0.417 nan 8.280 nan 0.000 0.507 236 P HA -0.140 nan 4.420 nan 0.000 0.219 236 P C 1.336 178.135 177.300 -0.836 0.000 1.150 236 P CA 1.012 63.009 63.100 -1.838 0.000 0.814 236 P CB 0.435 31.284 31.700 -1.417 0.000 0.787 237 D N 1.294 121.432 120.400 -0.436 0.000 2.221 237 D HA -0.196 4.442 4.640 -0.003 0.000 0.204 237 D C 0.903 177.132 176.300 -0.119 0.000 0.982 237 D CA 1.185 55.061 54.000 -0.208 0.000 0.857 237 D CB -0.752 39.965 40.800 -0.139 0.000 0.934 237 D HN 0.229 nan 8.370 nan 0.000 0.475 238 K N -0.111 120.212 120.400 -0.128 0.000 2.684 238 K HA 0.084 4.402 4.320 -0.003 0.000 0.215 238 K C -0.421 176.292 176.600 0.187 0.000 1.073 238 K CA -0.455 55.841 56.287 0.014 0.000 1.197 238 K CB 0.067 32.580 32.500 0.021 0.000 0.955 238 K HN 0.119 nan 8.250 nan 0.000 0.473 239 W N 2.394 123.713 121.300 0.031 0.000 2.335 239 W HA 0.180 4.839 4.660 -0.002 0.000 0.307 239 W C 0.489 177.023 176.519 0.025 0.000 1.117 239 W CA -0.927 56.438 57.345 0.033 0.000 1.228 239 W CB 0.808 30.278 29.460 0.017 0.000 1.240 239 W HN -0.015 nan 8.180 nan 0.000 0.468 240 T N -0.429 114.271 114.554 0.243 0.000 2.886 240 T HA 0.512 4.860 4.350 -0.003 0.000 0.292 240 T C -0.264 174.503 174.700 0.113 0.000 1.012 240 T CA -0.918 61.271 62.100 0.149 0.000 0.982 240 T CB 1.344 70.279 68.868 0.113 0.000 1.018 240 T HN 0.345 nan 8.240 nan 0.000 0.451 241 V N 0.884 120.856 119.914 0.097 0.000 2.644 241 V HA 0.234 4.352 4.120 -0.003 0.000 0.305 241 V C 0.550 176.684 176.094 0.066 0.000 1.053 241 V CA -0.446 61.899 62.300 0.074 0.000 1.186 241 V CB -0.166 31.719 31.823 0.103 0.000 0.895 241 V HN 1.041 nan 8.190 nan 0.000 0.490 242 Q N 6.965 126.783 119.800 0.030 0.000 2.300 242 Q HA 0.363 4.701 4.340 -0.003 0.000 0.262 242 Q C -2.414 173.650 176.000 0.105 0.000 1.109 242 Q CA -1.156 54.675 55.803 0.047 0.000 0.905 242 Q CB 0.558 29.294 28.738 -0.004 0.000 1.280 242 Q HN 0.765 nan 8.270 nan 0.000 0.426 243 P HA 0.104 nan 4.420 nan 0.000 0.274 243 P C -0.560 176.841 177.300 0.169 0.000 1.237 243 P CA -0.226 62.951 63.100 0.128 0.000 0.793 243 P CB 0.558 32.302 31.700 0.073 0.000 0.977 244 I N 1.294 121.981 120.570 0.195 0.000 2.581 244 I HA -0.010 4.158 4.170 -0.003 0.000 0.285 244 I C 0.456 176.636 176.117 0.105 0.000 1.129 244 I CA -0.032 61.384 61.300 0.193 0.000 1.397 244 I CB 0.038 38.155 38.000 0.196 0.000 1.399 244 I HN 0.090 nan 8.210 nan 0.000 0.537 245 V N 6.678 126.659 119.914 0.111 0.000 2.385 245 V HA 0.407 4.525 4.120 -0.003 0.000 0.269 245 V C -0.088 176.056 176.094 0.085 0.000 1.043 245 V CA -0.702 61.648 62.300 0.083 0.000 0.906 245 V CB 0.764 32.634 31.823 0.078 0.000 0.995 245 V HN 0.445 nan 8.190 nan 0.000 0.467 246 L N 7.880 129.150 121.223 0.079 0.000 2.261 246 L HA 0.471 4.809 4.340 -0.003 0.000 0.289 246 L C -1.757 175.198 176.870 0.142 0.000 1.059 246 L CA -1.574 53.334 54.840 0.114 0.000 0.816 246 L CB 1.296 43.407 42.059 0.087 0.000 1.191 246 L HN 0.494 nan 8.230 nan 0.000 0.431 247 P HA 0.138 nan 4.420 nan 0.000 0.272 247 P C -0.875 176.522 177.300 0.161 0.000 1.230 247 P CA -0.333 62.824 63.100 0.095 0.000 0.788 247 P CB 0.949 32.644 31.700 -0.008 0.000 0.949 248 E N 1.217 121.454 120.200 0.062 0.000 2.151 248 E HA 0.370 4.718 4.350 -0.003 0.000 0.275 248 E C -0.459 176.079 176.600 -0.103 0.000 0.936 248 E CA -0.669 55.787 56.400 0.093 0.000 0.777 248 E CB 1.446 31.195 29.700 0.082 0.000 1.108 248 E HN 0.288 nan 8.360 nan 0.000 0.401 249 K N 2.771 123.044 120.400 -0.211 0.000 2.443 249 K HA 0.095 4.413 4.320 -0.003 0.000 0.252 249 K C 0.236 176.683 176.600 -0.254 0.000 0.933 249 K CA -0.693 55.309 56.287 -0.475 0.000 0.792 249 K CB 1.773 33.538 32.500 -1.224 0.000 1.185 249 K HN 0.584 nan 8.250 nan 0.000 0.425 250 D N 1.242 121.535 120.400 -0.179 0.000 2.370 250 D HA -0.257 4.381 4.640 -0.003 0.000 0.190 250 D C 0.209 176.470 176.300 -0.065 0.000 1.019 250 D CA 1.897 55.840 54.000 -0.095 0.000 0.869 250 D CB -0.113 40.630 40.800 -0.095 0.000 0.944 250 D HN 0.470 nan 8.370 nan 0.000 0.456 251 S N -2.741 112.865 115.700 -0.158 0.000 2.542 251 S HA 0.447 4.915 4.470 -0.003 0.000 0.276 251 S C -1.812 172.705 174.600 -0.139 0.000 1.148 251 S CA -1.213 56.967 58.200 -0.034 0.000 0.886 251 S CB 0.558 63.763 63.200 0.009 0.000 1.109 251 S HN 0.276 nan 8.310 nan 0.000 0.458 252 W N 2.275 123.574 121.300 -0.001 0.000 2.429 252 W HA 0.596 5.254 4.660 -0.004 0.000 0.314 252 W C 0.948 177.467 176.519 -0.001 0.000 1.062 252 W CA -0.279 57.065 57.345 -0.001 0.000 1.211 252 W CB 1.704 31.164 29.460 -0.001 0.000 1.305 252 W HN 0.881 nan 8.180 nan 0.000 0.476 253 T N -1.573 113.092 114.554 0.184 0.000 2.847 253 T HA 0.223 4.571 4.350 -0.003 0.000 0.279 253 T C 0.922 175.709 174.700 0.145 0.000 0.984 253 T CA -0.716 61.458 62.100 0.123 0.000 0.988 253 T CB 1.077 69.983 68.868 0.063 0.000 1.040 253 T HN 0.222 nan 8.240 nan 0.000 0.528 254 V N 1.544 121.514 119.914 0.093 0.000 2.343 254 V HA -0.193 3.925 4.120 -0.003 0.000 0.247 254 V C 2.891 179.033 176.094 0.081 0.000 1.051 254 V CA 2.242 64.587 62.300 0.075 0.000 1.036 254 V CB -1.263 30.589 31.823 0.048 0.000 0.654 254 V HN 1.008 nan 8.190 nan 0.000 0.451 255 N N 0.097 118.841 118.700 0.072 0.000 2.104 255 N HA -0.241 4.497 4.740 -0.003 0.000 0.190 255 N C 1.531 177.102 175.510 0.101 0.000 1.024 255 N CA 1.784 54.874 53.050 0.068 0.000 0.853 255 N CB -0.082 38.432 38.487 0.045 0.000 1.008 255 N HN 0.484 nan 8.380 nan 0.000 0.424 256 D N 0.860 121.343 120.400 0.139 0.000 2.123 256 D HA -0.133 4.505 4.640 -0.003 0.000 0.196 256 D C 2.027 178.515 176.300 0.314 0.000 0.992 256 D CA 0.891 55.024 54.000 0.222 0.000 0.833 256 D CB -0.255 40.702 40.800 0.262 0.000 0.954 256 D HN 0.458 nan 8.370 nan 0.000 0.455 257 I N 0.672 121.395 120.570 0.256 0.000 2.286 257 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 257 I C 2.446 178.609 176.117 0.077 0.000 1.104 257 I CA 0.742 62.117 61.300 0.125 0.000 1.397 257 I CB -0.242 37.774 38.000 0.027 0.000 1.072 257 I HN -0.069 nan 8.210 nan 0.000 0.417 258 Q N 0.932 120.780 119.800 0.080 0.000 2.135 258 Q HA -0.224 4.114 4.340 -0.003 0.000 0.204 258 Q C 2.151 178.205 176.000 0.089 0.000 0.981 258 Q CA 1.407 57.250 55.803 0.066 0.000 0.856 258 Q CB -0.081 28.693 28.738 0.061 0.000 0.902 258 Q HN 0.481 nan 8.270 nan 0.000 0.425 259 K N 0.199 120.668 120.400 0.115 0.000 2.103 259 K HA -0.109 4.209 4.320 -0.003 0.000 0.204 259 K C 2.086 178.773 176.600 0.146 0.000 1.052 259 K CA 0.629 57.000 56.287 0.140 0.000 0.945 259 K CB -0.170 32.407 32.500 0.128 0.000 0.722 259 K HN 0.121 nan 8.250 nan 0.000 0.443 260 L N 1.370 122.677 121.223 0.141 0.000 2.027 260 L HA -0.132 4.206 4.340 -0.003 0.000 0.206 260 L C 2.143 179.028 176.870 0.024 0.000 1.074 260 L CA 1.348 56.248 54.840 0.101 0.000 0.745 260 L CB -0.370 41.739 42.059 0.084 0.000 0.898 260 L HN -0.159 nan 8.230 nan 0.000 0.433 261 V N 0.048 119.966 119.914 0.007 0.000 2.392 261 V HA -0.230 3.888 4.120 -0.003 0.000 0.249 261 V C 2.544 178.623 176.094 -0.026 0.000 1.059 261 V CA 1.757 64.044 62.300 -0.022 0.000 1.051 261 V CB -1.482 30.330 31.823 -0.019 0.000 0.658 261 V HN 0.653 nan 8.190 nan 0.000 0.455 262 G N -0.685 108.129 108.800 0.023 0.000 2.404 262 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.215 262 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.215 262 G C 1.670 176.435 174.900 -0.225 0.000 1.174 262 G CA 0.672 45.788 45.100 0.027 0.000 0.780 262 G HN 0.417 nan 8.290 nan 0.000 0.537 263 K N -0.180 120.146 120.400 -0.123 0.000 2.009 263 K HA -0.004 4.314 4.320 -0.003 0.000 0.210 263 K C 2.569 179.079 176.600 -0.151 0.000 1.049 263 K CA 1.085 57.240 56.287 -0.219 0.000 0.929 263 K CB -0.369 32.155 32.500 0.040 0.000 0.714 263 K HN 0.266 nan 8.250 nan 0.000 0.440 264 L N 0.883 122.049 121.223 -0.095 0.000 2.093 264 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 264 L C 2.298 179.092 176.870 -0.127 0.000 1.085 264 L CA 0.971 55.756 54.840 -0.092 0.000 0.755 264 L CB -0.509 41.503 42.059 -0.079 0.000 0.904 264 L HN 0.267 nan 8.230 nan 0.000 0.435 265 N N 0.038 118.650 118.700 -0.147 0.000 2.025 265 N HA -0.305 4.433 4.740 -0.003 0.000 0.194 265 N C 1.726 177.109 175.510 -0.212 0.000 1.044 265 N CA 1.941 54.896 53.050 -0.157 0.000 0.851 265 N CB -0.447 37.959 38.487 -0.136 0.000 1.036 265 N HN 0.421 nan 8.380 nan 0.000 0.422 266 W N 0.800 121.745 121.300 -0.590 0.000 2.425 266 W HA 0.143 4.801 4.660 -0.003 0.000 0.277 266 W C 2.028 178.287 176.519 -0.433 0.000 1.231 266 W CA 1.366 58.295 57.345 -0.694 0.000 1.248 266 W CB -0.316 28.291 29.460 -1.422 0.000 1.117 266 W HN 0.179 nan 8.180 nan 0.000 0.568 267 A N 0.482 123.097 122.820 -0.341 0.000 1.972 267 A HA -0.213 4.105 4.320 -0.003 0.000 0.219 267 A C 2.095 179.537 177.584 -0.238 0.000 1.169 267 A CA 2.181 54.004 52.037 -0.356 0.000 0.635 267 A CB -1.400 17.542 19.000 -0.097 0.000 0.810 267 A HN 0.414 nan 8.150 nan 0.000 0.446 268 S N -0.657 114.914 115.700 -0.215 0.000 2.515 268 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 268 S C 1.596 176.080 174.600 -0.194 0.000 0.987 268 S CA 1.050 59.163 58.200 -0.146 0.000 0.936 268 S CB -0.368 62.759 63.200 -0.122 0.000 0.766 268 S HN 0.690 nan 8.310 nan 0.000 0.528 269 Q N 0.057 119.663 119.800 -0.324 0.000 2.432 269 Q HA 0.269 4.607 4.340 -0.003 0.000 0.205 269 Q C 1.595 177.391 176.000 -0.340 0.000 0.945 269 Q CA 0.711 56.315 55.803 -0.332 0.000 0.924 269 Q CB -0.094 28.393 28.738 -0.419 0.000 1.016 269 Q HN 0.672 nan 8.270 nan 0.000 0.503 270 I N -1.580 118.763 120.570 -0.379 0.000 2.899 270 I HA -0.016 4.152 4.170 -0.003 0.000 0.257 270 I C -0.028 175.871 176.117 -0.363 0.000 1.115 270 I CA 0.232 61.296 61.300 -0.394 0.000 1.451 270 I CB 0.384 38.082 38.000 -0.504 0.000 1.251 270 I HN -0.013 nan 8.210 nan 0.000 0.456 271 Y N 2.610 122.796 120.300 -0.189 0.000 2.367 271 Y HA 0.336 4.884 4.550 -0.004 0.000 0.342 271 Y C -2.260 173.587 175.900 -0.089 0.000 0.979 271 Y CA -2.956 55.079 58.100 -0.109 0.000 1.161 271 Y CB 0.076 38.481 38.460 -0.090 0.000 1.155 271 Y HN -0.094 nan 8.280 nan 0.000 0.503 272 P HA 0.099 nan 4.420 nan 0.000 0.262 272 P C 0.764 178.106 177.300 0.071 0.000 1.199 272 P CA 1.176 64.304 63.100 0.047 0.000 0.763 272 P CB 0.508 32.247 31.700 0.065 0.000 0.790 273 G N 2.980 111.797 108.800 0.029 0.000 2.184 273 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.206 273 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.206 273 G C 0.108 175.003 174.900 -0.009 0.000 0.995 273 G CA -0.642 44.467 45.100 0.014 0.000 0.651 273 G HN 0.434 nan 8.290 nan 0.000 0.511 274 I N 1.237 121.797 120.570 -0.016 0.000 2.556 274 I HA 0.321 4.489 4.170 -0.003 0.000 0.284 274 I C 0.562 176.646 176.117 -0.054 0.000 1.114 274 I CA 0.569 61.840 61.300 -0.048 0.000 1.418 274 I CB 0.874 38.836 38.000 -0.063 0.000 1.394 274 I HN 0.106 nan 8.210 nan 0.000 0.552 275 K N 4.716 125.080 120.400 -0.060 0.000 2.378 275 K HA 0.447 4.765 4.320 -0.003 0.000 0.252 275 K C 0.331 176.890 176.600 -0.068 0.000 0.931 275 K CA -0.506 55.745 56.287 -0.059 0.000 0.794 275 K CB 2.750 35.220 32.500 -0.050 0.000 1.181 275 K HN 0.459 nan 8.250 nan 0.000 0.425 276 V N -0.324 119.551 119.914 -0.067 0.000 3.502 276 V HA 0.148 4.266 4.120 -0.003 0.000 0.288 276 V C 1.798 177.852 176.094 -0.065 0.000 1.461 276 V CA 0.052 62.309 62.300 -0.071 0.000 1.029 276 V CB 0.134 31.916 31.823 -0.069 0.000 0.843 276 V HN 0.784 nan 8.190 nan 0.000 0.438 277 R N 0.640 121.106 120.500 -0.057 0.000 2.113 277 R HA -0.203 4.135 4.340 -0.003 0.000 0.244 277 R C 2.344 178.612 176.300 -0.054 0.000 1.142 277 R CA 2.636 58.706 56.100 -0.049 0.000 0.953 277 R CB -0.236 30.038 30.300 -0.042 0.000 0.860 277 R HN 0.577 nan 8.270 nan 0.000 0.438 278 Q N 0.557 120.320 119.800 -0.061 0.000 2.020 278 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 278 Q C 2.389 178.340 176.000 -0.081 0.000 0.982 278 Q CA 1.610 57.373 55.803 -0.067 0.000 0.838 278 Q CB -0.444 28.250 28.738 -0.072 0.000 0.899 278 Q HN 0.432 nan 8.270 nan 0.000 0.423 279 L N -0.101 121.062 121.223 -0.101 0.000 2.079 279 L HA -0.229 4.109 4.340 -0.003 0.000 0.210 279 L C 2.671 179.488 176.870 -0.087 0.000 1.081 279 L CA 0.882 55.649 54.840 -0.122 0.000 0.752 279 L CB -0.475 41.497 42.059 -0.146 0.000 0.896 279 L HN 0.247 nan 8.230 nan 0.000 0.433 280 C N -0.627 118.633 119.300 -0.067 0.000 2.435 280 C HA -0.136 4.322 4.460 -0.003 0.000 0.279 280 C C 2.835 177.801 174.990 -0.039 0.000 1.321 280 C CA 0.558 59.548 59.018 -0.047 0.000 1.752 280 C CB -0.615 27.101 27.740 -0.041 0.000 1.959 280 C HN 0.404 nan 8.230 nan 0.000 0.500 281 K N 0.556 120.930 120.400 -0.043 0.000 2.217 281 K HA -0.007 4.311 4.320 -0.003 0.000 0.202 281 K C 1.745 178.324 176.600 -0.034 0.000 1.051 281 K CA 0.880 57.146 56.287 -0.035 0.000 0.952 281 K CB -0.155 32.325 32.500 -0.034 0.000 0.736 281 K HN 0.502 nan 8.250 nan 0.000 0.453 282 L N 0.946 122.141 121.223 -0.046 0.000 2.261 282 L HA -0.119 4.219 4.340 -0.003 0.000 0.216 282 L C 0.707 177.561 176.870 -0.026 0.000 1.114 282 L CA 0.657 55.471 54.840 -0.044 0.000 0.777 282 L CB -0.185 41.831 42.059 -0.072 0.000 0.910 282 L HN 0.102 nan 8.230 nan 0.000 0.440 283 L N 0.754 121.963 121.223 -0.023 0.000 2.353 283 L HA 0.174 4.512 4.340 -0.003 0.000 0.269 283 L C 1.337 178.202 176.870 -0.008 0.000 1.085 283 L CA -0.456 54.378 54.840 -0.009 0.000 0.938 283 L CB 0.719 42.774 42.059 -0.006 0.000 1.312 283 L HN 0.140 nan 8.230 nan 0.000 0.429 284 R N 1.369 121.866 120.500 -0.006 0.000 2.057 284 R HA 0.193 4.531 4.340 -0.003 0.000 0.229 284 R C 0.991 177.289 176.300 -0.003 0.000 1.136 284 R CA 1.027 57.123 56.100 -0.006 0.000 0.952 284 R CB -0.329 29.968 30.300 -0.005 0.000 0.848 284 R HN 0.461 nan 8.270 nan 0.000 0.430 285 G N -0.984 107.816 108.800 0.000 0.000 3.198 285 G HA2 0.256 4.214 3.960 -0.003 0.000 0.166 285 G HA3 0.256 4.214 3.960 -0.003 0.000 0.166 285 G C -1.137 173.765 174.900 0.004 0.000 1.134 285 G CA -0.268 44.833 45.100 0.001 0.000 0.941 285 G HN 0.109 nan 8.290 nan 0.000 0.639 286 T N 2.667 117.223 114.554 0.005 0.000 2.997 286 T HA 0.466 4.814 4.350 -0.003 0.000 0.311 286 T C -0.140 174.564 174.700 0.008 0.000 1.079 286 T CA -0.198 61.906 62.100 0.006 0.000 0.982 286 T CB 0.515 69.386 68.868 0.006 0.000 1.032 286 T HN 0.130 nan 8.240 nan 0.000 0.581 287 K N 1.671 122.077 120.400 0.010 0.000 2.123 287 K HA 0.704 5.022 4.320 -0.003 0.000 0.248 287 K C 0.149 176.757 176.600 0.014 0.000 0.969 287 K CA -0.826 55.468 56.287 0.012 0.000 0.882 287 K CB 1.968 34.477 32.500 0.015 0.000 1.080 287 K HN 0.533 nan 8.250 nan 0.000 0.441 288 A N 2.464 125.293 122.820 0.014 0.000 2.450 288 A HA 0.126 4.444 4.320 -0.003 0.000 0.255 288 A C 1.479 179.075 177.584 0.019 0.000 1.096 288 A CA -0.138 51.907 52.037 0.015 0.000 0.778 288 A CB -0.112 18.895 19.000 0.013 0.000 1.031 288 A HN 0.781 nan 8.150 nan 0.000 0.494 289 L N 1.933 123.167 121.223 0.019 0.000 2.127 289 L HA -0.149 4.189 4.340 -0.003 0.000 0.211 289 L C 2.590 179.475 176.870 0.026 0.000 1.089 289 L CA 1.864 56.719 54.840 0.024 0.000 0.757 289 L CB -0.359 41.712 42.059 0.020 0.000 0.899 289 L HN 0.866 nan 8.230 nan 0.000 0.434 290 T N -1.069 113.497 114.554 0.019 0.000 3.085 290 T HA -0.096 4.252 4.350 -0.003 0.000 0.263 290 T C 0.798 175.511 174.700 0.022 0.000 1.127 290 T CA 0.009 62.119 62.100 0.017 0.000 1.103 290 T CB -0.160 68.714 68.868 0.010 0.000 0.921 290 T HN 0.253 nan 8.240 nan 0.000 0.510 291 E N 1.524 121.740 120.200 0.026 0.000 2.324 291 E HA 0.169 4.517 4.350 -0.003 0.000 0.271 291 E C -0.342 176.283 176.600 0.042 0.000 1.028 291 E CA -0.295 56.123 56.400 0.028 0.000 0.890 291 E CB 0.849 30.564 29.700 0.025 0.000 1.004 291 E HN 0.064 nan 8.360 nan 0.000 0.431 292 V N 6.237 126.176 119.914 0.041 0.000 2.811 292 V HA 0.274 4.392 4.120 -0.003 0.000 0.302 292 V C -0.076 176.057 176.094 0.066 0.000 1.063 292 V CA 0.074 62.410 62.300 0.060 0.000 1.088 292 V CB 0.639 32.491 31.823 0.047 0.000 0.982 292 V HN 0.615 nan 8.190 nan 0.000 0.485 293 I N 6.991 127.619 120.570 0.095 0.000 2.619 293 I HA 0.433 4.601 4.170 -0.003 0.000 0.292 293 I C -2.394 173.773 176.117 0.084 0.000 1.100 293 I CA -1.885 59.459 61.300 0.074 0.000 1.043 293 I CB 2.715 40.751 38.000 0.060 0.000 1.239 293 I HN 0.550 nan 8.210 nan 0.000 0.420 294 P HA 0.129 nan 4.420 nan 0.000 0.276 294 P C -0.716 176.591 177.300 0.011 0.000 1.243 294 P CA -0.464 62.662 63.100 0.044 0.000 0.768 294 P CB 1.153 32.868 31.700 0.025 0.000 0.856 295 L N 3.839 125.070 121.223 0.013 0.000 2.385 295 L HA 0.161 4.499 4.340 -0.003 0.000 0.285 295 L C 0.923 177.757 176.870 -0.060 0.000 1.125 295 L CA 0.286 55.081 54.840 -0.075 0.000 0.890 295 L CB -0.430 41.565 42.059 -0.106 0.000 1.251 295 L HN 0.408 nan 8.230 nan 0.000 0.445 296 T N 2.317 116.829 114.554 -0.069 0.000 2.937 296 T HA -0.014 4.334 4.350 -0.003 0.000 0.316 296 T C 1.419 176.086 174.700 -0.056 0.000 1.079 296 T CA 0.466 62.535 62.100 -0.052 0.000 1.131 296 T CB 0.500 69.337 68.868 -0.052 0.000 1.000 296 T HN 0.839 nan 8.240 nan 0.000 0.549 297 E N 2.622 122.800 120.200 -0.038 0.000 2.110 297 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 297 E C 1.593 178.168 176.600 -0.042 0.000 0.988 297 E CA 1.500 57.880 56.400 -0.033 0.000 0.804 297 E CB -0.209 29.478 29.700 -0.021 0.000 0.745 297 E HN 0.793 nan 8.360 nan 0.000 0.458 298 E N 1.304 121.478 120.200 -0.043 0.000 2.118 298 E HA -0.182 4.166 4.350 -0.003 0.000 0.195 298 E C 2.029 178.591 176.600 -0.065 0.000 0.992 298 E CA 1.686 58.058 56.400 -0.047 0.000 0.804 298 E CB -0.226 29.448 29.700 -0.043 0.000 0.741 298 E HN 0.478 nan 8.360 nan 0.000 0.458 299 A N 0.853 123.623 122.820 -0.084 0.000 1.872 299 A HA -0.180 4.138 4.320 -0.003 0.000 0.214 299 A C 1.945 179.452 177.584 -0.129 0.000 1.187 299 A CA 1.368 53.333 52.037 -0.121 0.000 0.614 299 A CB -0.401 18.502 19.000 -0.162 0.000 0.826 299 A HN 0.151 nan 8.150 nan 0.000 0.442 300 E N -0.670 119.464 120.200 -0.110 0.000 2.204 300 E HA -0.172 4.176 4.350 -0.003 0.000 0.195 300 E C 1.819 178.384 176.600 -0.058 0.000 0.990 300 E CA 1.018 57.367 56.400 -0.085 0.000 0.821 300 E CB -0.199 29.472 29.700 -0.048 0.000 0.750 300 E HN 0.536 nan 8.360 nan 0.000 0.477 301 L N 1.193 122.384 121.223 -0.053 0.000 1.973 301 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 301 L C 2.338 179.179 176.870 -0.048 0.000 1.073 301 L CA 1.905 56.720 54.840 -0.041 0.000 0.746 301 L CB -0.344 41.694 42.059 -0.036 0.000 0.891 301 L HN 0.034 nan 8.230 nan 0.000 0.433 302 E N -0.732 119.433 120.200 -0.059 0.000 2.114 302 E HA -0.302 4.046 4.350 -0.003 0.000 0.199 302 E C 2.178 178.736 176.600 -0.070 0.000 1.008 302 E CA 1.826 58.188 56.400 -0.063 0.000 0.810 302 E CB -0.257 29.399 29.700 -0.073 0.000 0.739 302 E HN 0.397 nan 8.360 nan 0.000 0.456 303 L N 0.777 121.950 121.223 -0.085 0.000 2.027 303 L HA -0.068 4.270 4.340 -0.003 0.000 0.206 303 L C 2.270 179.110 176.870 -0.050 0.000 1.074 303 L CA 2.275 57.064 54.840 -0.085 0.000 0.745 303 L CB -1.001 40.984 42.059 -0.123 0.000 0.898 303 L HN 0.176 nan 8.230 nan 0.000 0.433 304 A N -1.065 121.732 122.820 -0.038 0.000 1.930 304 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 304 A C 2.200 179.769 177.584 -0.026 0.000 1.175 304 A CA 1.599 53.624 52.037 -0.020 0.000 0.627 304 A CB -0.556 18.437 19.000 -0.013 0.000 0.815 304 A HN 0.568 nan 8.150 nan 0.000 0.443 305 E N -0.122 120.057 120.200 -0.034 0.000 2.150 305 E HA -0.138 4.210 4.350 -0.003 0.000 0.193 305 E C 1.683 178.254 176.600 -0.047 0.000 0.985 305 E CA 0.880 57.259 56.400 -0.035 0.000 0.814 305 E CB -0.067 29.613 29.700 -0.033 0.000 0.752 305 E HN 0.522 nan 8.360 nan 0.000 0.466 306 N N 0.628 119.293 118.700 -0.058 0.000 2.142 306 N HA -0.107 4.631 4.740 -0.003 0.000 0.186 306 N C 1.595 177.049 175.510 -0.093 0.000 1.023 306 N CA 0.853 53.854 53.050 -0.082 0.000 0.852 306 N CB -0.110 38.327 38.487 -0.084 0.000 0.998 306 N HN 0.120 nan 8.380 nan 0.000 0.424 307 R N 1.123 121.587 120.500 -0.060 0.000 2.091 307 R HA -0.089 4.249 4.340 -0.003 0.000 0.238 307 R C 1.873 178.143 176.300 -0.051 0.000 1.136 307 R CA 1.087 57.158 56.100 -0.047 0.000 0.959 307 R CB -0.197 30.095 30.300 -0.013 0.000 0.856 307 R HN 0.456 nan 8.270 nan 0.000 0.437 308 E N 0.449 120.624 120.200 -0.041 0.000 2.077 308 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 308 E C 2.048 178.624 176.600 -0.040 0.000 0.989 308 E CA 1.122 57.504 56.400 -0.030 0.000 0.800 308 E CB -0.128 29.559 29.700 -0.020 0.000 0.746 308 E HN 0.368 nan 8.360 nan 0.000 0.452 309 I N 0.874 121.403 120.570 -0.068 0.000 2.394 309 I HA -0.252 3.916 4.170 -0.003 0.000 0.251 309 I C 2.163 178.180 176.117 -0.166 0.000 1.136 309 I CA 0.899 62.153 61.300 -0.077 0.000 1.425 309 I CB -0.095 37.852 38.000 -0.088 0.000 1.079 309 I HN 0.083 nan 8.210 nan 0.000 0.425 310 L N 0.159 121.227 121.223 -0.259 0.000 2.395 310 L HA -0.071 4.267 4.340 -0.003 0.000 0.218 310 L C 2.361 179.178 176.870 -0.088 0.000 1.130 310 L CA 0.731 55.358 54.840 -0.355 0.000 0.826 310 L CB -0.404 41.468 42.059 -0.310 0.000 0.941 310 L HN 0.144 nan 8.230 nan 0.000 0.451 311 K N 0.070 120.453 120.400 -0.029 0.000 2.062 311 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 311 K C 0.671 177.311 176.600 0.065 0.000 1.051 311 K CA 0.646 56.949 56.287 0.027 0.000 0.941 311 K CB 0.007 32.519 32.500 0.020 0.000 0.719 311 K HN 0.106 nan 8.250 nan 0.000 0.440 312 E N 1.329 121.570 120.200 0.069 0.000 2.392 312 E HA 0.067 4.415 4.350 -0.003 0.000 0.259 312 E C -2.334 174.368 176.600 0.170 0.000 1.108 312 E CA -1.821 54.637 56.400 0.097 0.000 0.916 312 E CB 0.196 29.941 29.700 0.075 0.000 0.989 312 E HN 0.015 nan 8.360 nan 0.000 0.432 313 P HA 0.032 nan 4.420 nan 0.000 0.274 313 P C -0.671 176.691 177.300 0.104 0.000 1.246 313 P CA -0.323 62.850 63.100 0.122 0.000 0.795 313 P CB 0.493 32.233 31.700 0.068 0.000 1.006 314 V N 2.374 122.271 119.914 -0.029 0.000 2.485 314 V HA -0.057 4.061 4.120 -0.003 0.000 0.287 314 V C 0.937 176.981 176.094 -0.083 0.000 1.022 314 V CA 0.263 62.440 62.300 -0.206 0.000 1.067 314 V CB -1.179 30.389 31.823 -0.425 0.000 0.967 314 V HN 0.574 nan 8.190 nan 0.000 0.479 315 H N 3.961 122.958 119.070 -0.120 0.000 2.819 315 H HA 0.473 5.027 4.556 -0.003 0.000 0.303 315 H C 0.961 176.214 175.328 -0.125 0.000 1.058 315 H CA 0.468 56.461 56.048 -0.092 0.000 1.471 315 H CB 0.597 30.349 29.762 -0.016 0.000 1.480 315 H HN 0.864 nan 8.280 nan 0.000 0.517 316 G N 3.008 111.652 108.800 -0.260 0.000 2.231 316 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.206 316 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.206 316 G C -0.066 174.700 174.900 -0.223 0.000 0.996 316 G CA 0.024 44.966 45.100 -0.263 0.000 0.645 316 G HN 1.021 nan 8.290 nan 0.000 0.498 317 V N -1.305 118.368 119.914 -0.402 0.000 2.427 317 V HA 0.910 5.028 4.120 -0.003 0.000 0.286 317 V C -0.424 175.301 176.094 -0.614 0.000 1.034 317 V CA -1.406 60.695 62.300 -0.332 0.000 0.893 317 V CB 1.085 32.777 31.823 -0.218 0.000 0.982 317 V HN 0.395 nan 8.190 nan 0.000 0.452 318 Y N 2.826 123.139 120.300 0.022 0.000 2.553 318 Y HA 0.487 5.035 4.550 -0.003 0.000 0.347 318 Y C -0.508 175.432 175.900 0.067 0.000 1.019 318 Y CA -0.987 57.154 58.100 0.068 0.000 1.032 318 Y CB 1.900 40.386 38.460 0.045 0.000 1.284 318 Y HN 0.805 nan 8.280 nan 0.000 0.466 319 Y N 2.788 123.181 120.300 0.154 0.000 2.632 319 Y HA 0.127 4.675 4.550 -0.004 0.000 0.329 319 Y C -0.232 175.677 175.900 0.015 0.000 1.174 319 Y CA -0.292 57.804 58.100 -0.007 0.000 1.469 319 Y CB 0.352 38.843 38.460 0.051 0.000 1.242 319 Y HN 0.522 nan 8.280 nan 0.000 0.540 320 D N 8.788 128.819 120.400 -0.615 0.000 2.427 320 D HA 0.293 4.931 4.640 -0.003 0.000 0.226 320 D C -2.131 173.602 176.300 -0.944 0.000 1.076 320 D CA -2.551 51.108 54.000 -0.568 0.000 0.849 320 D CB 1.778 42.405 40.800 -0.288 0.000 1.052 320 D HN 0.320 nan 8.370 nan 0.000 0.515 321 P HA -0.140 nan 4.420 nan 0.000 0.220 321 P C 1.090 178.224 177.300 -0.277 0.000 1.144 321 P CA 0.995 63.752 63.100 -0.572 0.000 0.800 321 P CB 0.202 31.791 31.700 -0.185 0.000 0.772 322 S N -2.789 112.764 115.700 -0.246 0.000 2.558 322 S HA 0.103 4.571 4.470 -0.003 0.000 0.217 322 S C 0.747 175.264 174.600 -0.139 0.000 0.975 322 S CA 0.032 58.142 58.200 -0.150 0.000 0.912 322 S CB -0.444 62.683 63.200 -0.122 0.000 0.776 322 S HN 0.063 nan 8.310 nan 0.000 0.526 323 K N 1.575 121.861 120.400 -0.190 0.000 2.156 323 K HA 0.385 4.703 4.320 -0.003 0.000 0.250 323 K C -1.030 175.502 176.600 -0.114 0.000 0.955 323 K CA -0.793 55.409 56.287 -0.142 0.000 0.855 323 K CB 0.785 33.193 32.500 -0.153 0.000 1.101 323 K HN 0.168 nan 8.250 nan 0.000 0.434 324 D N 1.945 122.294 120.400 -0.084 0.000 2.341 324 D HA 0.117 4.755 4.640 -0.003 0.000 0.245 324 D C 0.005 176.221 176.300 -0.140 0.000 1.106 324 D CA 0.019 53.970 54.000 -0.081 0.000 0.905 324 D CB 0.886 41.645 40.800 -0.068 0.000 1.202 324 D HN 0.190 nan 8.370 nan 0.000 0.426 325 L N 2.017 123.131 121.223 -0.183 0.000 2.375 325 L HA 0.411 4.749 4.340 -0.003 0.000 0.271 325 L C 0.255 176.897 176.870 -0.380 0.000 1.107 325 L CA -0.407 54.241 54.840 -0.320 0.000 0.806 325 L CB 0.767 42.591 42.059 -0.392 0.000 1.146 325 L HN 0.156 nan 8.230 nan 0.000 0.447 326 I N 2.021 122.260 120.570 -0.550 0.000 2.498 326 I HA 0.542 4.710 4.170 -0.003 0.000 0.290 326 I C -0.379 175.212 176.117 -0.878 0.000 1.032 326 I CA -0.527 60.362 61.300 -0.685 0.000 1.073 326 I CB 2.060 39.617 38.000 -0.739 0.000 1.251 326 I HN 0.601 nan 8.210 nan 0.000 0.426 327 A N 5.678 128.028 122.820 -0.784 0.000 2.318 327 A HA 0.655 4.973 4.320 -0.003 0.000 0.317 327 A C -0.637 176.698 177.584 -0.415 0.000 1.159 327 A CA -0.507 51.114 52.037 -0.694 0.000 0.799 327 A CB 0.849 19.183 19.000 -1.110 0.000 1.194 327 A HN 0.739 nan 8.150 nan 0.000 0.479 328 E N 1.687 121.771 120.200 -0.193 0.000 2.179 328 E HA 0.583 4.931 4.350 -0.003 0.000 0.275 328 E C -1.087 175.575 176.600 0.103 0.000 0.945 328 E CA -0.377 56.020 56.400 -0.004 0.000 0.792 328 E CB 1.934 31.689 29.700 0.091 0.000 1.125 328 E HN 0.621 nan 8.360 nan 0.000 0.397 329 I N 2.440 123.104 120.570 0.156 0.000 2.498 329 I HA 0.226 4.394 4.170 -0.003 0.000 0.290 329 I C -0.826 175.449 176.117 0.263 0.000 1.032 329 I CA -0.994 60.460 61.300 0.257 0.000 1.073 329 I CB 1.822 39.994 38.000 0.286 0.000 1.251 329 I HN 0.315 nan 8.210 nan 0.000 0.426 330 Q N 4.754 124.711 119.800 0.261 0.000 2.316 330 Q HA 0.366 4.704 4.340 -0.003 0.000 0.264 330 Q C -0.562 175.475 176.000 0.062 0.000 0.987 330 Q CA -0.695 55.201 55.803 0.156 0.000 0.852 330 Q CB 2.217 31.016 28.738 0.102 0.000 1.287 330 Q HN 0.347 nan 8.270 nan 0.000 0.448 331 K N 2.156 122.460 120.400 -0.160 0.000 2.349 331 K HA 0.063 4.380 4.320 -0.003 0.000 0.289 331 K C -0.066 176.243 176.600 -0.485 0.000 1.064 331 K CA 0.031 55.862 56.287 -0.760 0.000 0.947 331 K CB 0.625 32.701 32.500 -0.705 0.000 1.007 331 K HN 0.581 nan 8.250 nan 0.000 0.478 332 Q N 2.526 122.009 119.800 -0.529 0.000 2.282 332 Q HA 0.131 4.468 4.340 -0.003 0.000 0.206 332 Q C 0.436 176.280 176.000 -0.260 0.000 0.878 332 Q CA 0.383 56.016 55.803 -0.283 0.000 0.944 332 Q CB 0.995 29.630 28.738 -0.172 0.000 1.100 332 Q HN 1.016 nan 8.270 nan 0.000 0.509 333 G N 1.729 110.323 108.800 -0.344 0.000 2.755 333 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.686 333 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.686 333 G C -0.357 174.442 174.900 -0.168 0.000 1.427 333 G CA -0.167 44.801 45.100 -0.221 0.000 0.873 333 G HN 0.324 nan 8.290 nan 0.000 0.580 334 Q N -1.456 118.281 119.800 -0.104 0.000 2.475 334 Q HA -0.138 4.200 4.340 -0.003 0.000 0.280 334 Q C 1.631 177.606 176.000 -0.042 0.000 1.234 334 Q CA 1.987 57.753 55.803 -0.060 0.000 0.873 334 Q CB -1.789 26.917 28.738 -0.053 0.000 1.256 334 Q HN 2.880 nan 8.270 nan 0.000 0.475 335 G N -0.647 108.138 108.800 -0.025 0.000 2.168 335 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.257 335 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.257 335 G C -0.043 174.918 174.900 0.102 0.000 0.997 335 G CA 0.597 45.755 45.100 0.096 0.000 0.708 335 G HN 0.319 nan 8.290 nan 0.000 0.520 336 Q N -1.073 118.666 119.800 -0.102 0.000 2.257 336 Q HA 0.610 4.948 4.340 -0.003 0.000 0.255 336 Q C -0.604 175.245 176.000 -0.253 0.000 0.920 336 Q CA -0.174 55.595 55.803 -0.057 0.000 0.927 336 Q CB 1.242 29.936 28.738 -0.074 0.000 1.229 336 Q HN 0.434 nan 8.270 nan 0.000 0.433 337 W N 0.890 122.264 121.300 0.124 0.000 2.839 337 W HA 0.392 5.050 4.660 -0.003 0.000 0.334 337 W C -0.105 176.532 176.519 0.197 0.000 1.064 337 W CA -0.562 56.890 57.345 0.177 0.000 1.236 337 W CB 1.586 31.197 29.460 0.252 0.000 1.405 337 W HN 0.428 nan 8.180 nan 0.000 0.478 338 T N -0.023 114.725 114.554 0.323 0.000 2.918 338 T HA 0.842 5.190 4.350 -0.003 0.000 0.286 338 T C -1.076 173.771 174.700 0.243 0.000 1.026 338 T CA -0.670 61.545 62.100 0.191 0.000 1.031 338 T CB 1.788 70.705 68.868 0.081 0.000 1.046 338 T HN 0.465 nan 8.240 nan 0.000 0.479 339 Y N -0.933 119.371 120.300 0.006 0.000 2.609 339 Y HA 0.770 5.318 4.550 -0.004 0.000 0.336 339 Y C -1.726 174.097 175.900 -0.128 0.000 1.129 339 Y CA -1.464 56.613 58.100 -0.039 0.000 1.040 339 Y CB 1.429 39.906 38.460 0.029 0.000 1.310 339 Y HN 0.595 nan 8.280 nan 0.000 0.460 340 Q N 2.242 122.077 119.800 0.057 0.000 2.305 340 Q HA 0.632 4.970 4.340 -0.003 0.000 0.271 340 Q C -1.566 174.456 176.000 0.036 0.000 1.046 340 Q CA -0.512 55.300 55.803 0.015 0.000 0.798 340 Q CB 3.133 31.887 28.738 0.026 0.000 1.286 340 Q HN 0.752 nan 8.270 nan 0.000 0.435 341 I N 3.672 124.266 120.570 0.041 0.000 2.377 341 I HA 0.599 4.767 4.170 -0.003 0.000 0.293 341 I C -0.971 175.088 176.117 -0.097 0.000 0.987 341 I CA -0.898 60.318 61.300 -0.140 0.000 1.185 341 I CB 0.638 38.622 38.000 -0.028 0.000 1.341 341 I HN 0.639 nan 8.210 nan 0.000 0.455 342 Y N 2.930 123.105 120.300 -0.209 0.000 2.689 342 Y HA 0.450 4.998 4.550 -0.003 0.000 0.333 342 Y C -0.342 175.424 175.900 -0.223 0.000 1.208 342 Y CA -1.009 56.971 58.100 -0.201 0.000 1.055 342 Y CB 0.884 39.250 38.460 -0.156 0.000 1.304 342 Y HN 0.468 nan 8.280 nan 0.000 0.455 343 Q N -0.304 119.557 119.800 0.102 0.000 2.548 343 Q HA 0.216 4.554 4.340 -0.003 0.000 0.230 343 Q C -0.535 175.542 176.000 0.127 0.000 0.899 343 Q CA 0.134 55.951 55.803 0.022 0.000 0.936 343 Q CB 0.776 29.466 28.738 -0.079 0.000 1.114 343 Q HN 0.566 nan 8.270 nan 0.000 0.606 344 E N 2.095 122.349 120.200 0.089 0.000 2.197 344 E HA 0.276 4.624 4.350 -0.003 0.000 0.281 344 E C -2.483 174.031 176.600 -0.143 0.000 0.995 344 E CA -2.366 54.042 56.400 0.013 0.000 0.808 344 E CB 1.038 30.719 29.700 -0.032 0.000 1.093 344 E HN -0.026 nan 8.360 nan 0.000 0.394 345 P HA -0.110 nan 4.420 nan 0.000 0.259 345 P C -0.272 176.705 177.300 -0.538 0.000 1.163 345 P CA 0.717 63.349 63.100 -0.780 0.000 0.760 345 P CB -0.098 31.464 31.700 -0.231 0.000 0.762 346 F N 0.501 119.949 119.950 -0.837 0.000 2.705 346 F HA -0.273 4.252 4.527 -0.003 0.000 0.413 346 F C 0.804 176.426 175.800 -0.297 0.000 0.588 346 F CA 0.893 58.670 58.000 -0.372 0.000 1.187 346 F CB -1.628 37.239 39.000 -0.221 0.000 1.737 346 F HN 0.336 nan 8.300 nan 0.000 0.285 347 K N 2.084 122.383 120.400 -0.169 0.000 2.187 347 K HA 0.173 4.491 4.320 -0.003 0.000 0.242 347 K C -0.158 176.401 176.600 -0.068 0.000 1.179 347 K CA -0.342 55.866 56.287 -0.132 0.000 1.097 347 K CB -0.143 32.289 32.500 -0.114 0.000 1.634 347 K HN 0.104 nan 8.250 nan 0.000 0.335 348 N N 2.401 121.072 118.700 -0.047 0.000 2.468 348 N HA -0.002 4.736 4.740 -0.003 0.000 0.265 348 N C 0.980 176.506 175.510 0.026 0.000 1.199 348 N CA 0.138 53.220 53.050 0.053 0.000 0.928 348 N CB 0.844 39.392 38.487 0.101 0.000 1.059 348 N HN 0.344 nan 8.380 nan 0.000 0.467 349 L N 1.161 122.426 121.223 0.071 0.000 2.307 349 L HA 0.114 4.452 4.340 -0.003 0.000 0.211 349 L C 0.915 177.920 176.870 0.225 0.000 1.099 349 L CA 0.774 55.693 54.840 0.130 0.000 0.816 349 L CB 0.049 42.171 42.059 0.105 0.000 0.952 349 L HN 0.493 nan 8.230 nan 0.000 0.455 350 K N -0.402 120.117 120.400 0.198 0.000 2.562 350 K HA 0.356 4.673 4.320 -0.003 0.000 0.267 350 K C -1.224 175.423 176.600 0.078 0.000 0.938 350 K CA -0.490 55.904 56.287 0.178 0.000 0.840 350 K CB 1.938 34.607 32.500 0.281 0.000 1.390 350 K HN -0.076 nan 8.250 nan 0.000 0.428 351 T N -0.538 114.007 114.554 -0.015 0.000 2.906 351 T HA 0.900 5.248 4.350 -0.003 0.000 0.295 351 T C -0.122 174.339 174.700 -0.398 0.000 1.061 351 T CA -0.503 61.471 62.100 -0.210 0.000 1.000 351 T CB 1.931 70.754 68.868 -0.075 0.000 1.103 351 T HN 0.741 nan 8.240 nan 0.000 0.486 352 G N 0.779 109.036 108.800 -0.905 0.000 2.619 352 G HA2 0.719 4.677 3.960 -0.003 0.000 0.305 352 G HA3 0.719 4.677 3.960 -0.003 0.000 0.305 352 G C -1.910 172.598 174.900 -0.653 0.000 1.330 352 G CA -1.107 43.518 45.100 -0.793 0.000 0.789 352 G HN 1.005 nan 8.290 nan 0.000 0.487 353 K N -1.779 118.556 120.400 -0.108 0.000 2.466 353 K HA 0.767 5.085 4.320 -0.003 0.000 0.260 353 K C -2.185 174.672 176.600 0.429 0.000 1.011 353 K CA -1.084 55.310 56.287 0.178 0.000 0.871 353 K CB 2.794 35.361 32.500 0.112 0.000 1.404 353 K HN 0.630 nan 8.250 nan 0.000 0.450 354 Y N 0.145 120.627 120.300 0.303 0.000 2.433 354 Y HA 0.648 5.196 4.550 -0.004 0.000 0.337 354 Y C -1.668 174.391 175.900 0.265 0.000 1.026 354 Y CA -0.061 58.188 58.100 0.248 0.000 1.037 354 Y CB 2.064 40.645 38.460 0.201 0.000 1.245 354 Y HN 1.092 nan 8.280 nan 0.000 0.443 363 N N 0.629 119.264 118.700 -0.108 0.000 2.577 363 N HA 0.602 5.340 4.740 -0.003 0.000 0.285 363 N C 0.158 175.658 175.510 -0.016 0.000 1.309 363 N CA -0.891 52.115 53.050 -0.072 0.000 0.798 363 N CB 0.755 39.163 38.487 -0.132 0.000 1.463 363 N HN 0.272 nan 8.380 nan 0.000 0.518 364 D N -0.408 120.036 120.400 0.073 0.000 2.104 364 D HA -0.113 4.525 4.640 -0.003 0.000 0.194 364 D C 1.691 178.069 176.300 0.130 0.000 0.994 364 D CA 1.301 55.446 54.000 0.241 0.000 0.830 364 D CB -0.334 40.630 40.800 0.273 0.000 0.959 364 D HN 0.337 nan 8.370 nan 0.000 0.452 365 V N 0.714 120.660 119.914 0.053 0.000 2.343 365 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 365 V C 2.383 178.420 176.094 -0.096 0.000 1.051 365 V CA 1.579 63.933 62.300 0.090 0.000 1.036 365 V CB -0.457 31.456 31.823 0.150 0.000 0.654 365 V HN 0.188 nan 8.190 nan 0.000 0.451 366 K N -0.092 120.039 120.400 -0.449 0.000 2.009 366 K HA -0.277 4.041 4.320 -0.003 0.000 0.210 366 K C 2.296 178.711 176.600 -0.309 0.000 1.049 366 K CA 2.080 57.908 56.287 -0.766 0.000 0.929 366 K CB -0.164 31.760 32.500 -0.960 0.000 0.714 366 K HN 0.533 nan 8.250 nan 0.000 0.440 367 Q N 0.311 119.989 119.800 -0.203 0.000 2.050 367 Q HA -0.177 4.161 4.340 -0.003 0.000 0.202 367 Q C 2.160 177.874 176.000 -0.476 0.000 0.980 367 Q CA 1.405 57.106 55.803 -0.171 0.000 0.840 367 Q CB -0.177 28.577 28.738 0.027 0.000 0.898 367 Q HN 0.244 nan 8.270 nan 0.000 0.424 368 L N 0.903 121.772 121.223 -0.591 0.000 2.012 368 L HA -0.203 4.135 4.340 -0.003 0.000 0.210 368 L C 2.497 179.248 176.870 -0.199 0.000 1.073 368 L CA 2.542 56.994 54.840 -0.645 0.000 0.748 368 L CB -1.075 40.793 42.059 -0.318 0.000 0.891 368 L HN 0.406 nan 8.230 nan 0.000 0.431 369 T N -3.893 110.717 114.554 0.094 0.000 2.867 369 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 369 T C 1.690 176.356 174.700 -0.057 0.000 1.057 369 T CA 1.435 63.694 62.100 0.264 0.000 1.136 369 T CB -0.480 68.600 68.868 0.355 0.000 0.874 369 T HN 0.523 nan 8.240 nan 0.000 0.466 370 E N 1.267 121.344 120.200 -0.205 0.000 2.047 370 E HA 0.057 4.405 4.350 -0.003 0.000 0.191 370 E C 2.693 178.876 176.600 -0.695 0.000 0.987 370 E CA 0.993 57.173 56.400 -0.366 0.000 0.799 370 E CB -0.399 29.169 29.700 -0.220 0.000 0.752 370 E HN 0.678 nan 8.360 nan 0.000 0.449 371 A N 0.904 123.240 122.820 -0.807 0.000 1.883 371 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 371 A C 2.511 179.806 177.584 -0.482 0.000 1.186 371 A CA 1.494 53.063 52.037 -0.781 0.000 0.624 371 A CB -0.884 17.806 19.000 -0.516 0.000 0.822 371 A HN 0.136 nan 8.150 nan 0.000 0.444 372 V N -0.128 119.565 119.914 -0.368 0.000 2.332 372 V HA -0.353 3.765 4.120 -0.003 0.000 0.248 372 V C 2.676 178.621 176.094 -0.250 0.000 1.055 372 V CA 2.426 64.478 62.300 -0.413 0.000 1.038 372 V CB -0.942 30.621 31.823 -0.434 0.000 0.651 372 V HN 0.658 nan 8.190 nan 0.000 0.450 373 Q N -0.330 119.326 119.800 -0.240 0.000 2.079 373 Q HA -0.232 4.106 4.340 -0.003 0.000 0.200 373 Q C 2.368 178.337 176.000 -0.050 0.000 0.974 373 Q CA 1.788 57.519 55.803 -0.119 0.000 0.840 373 Q CB -0.226 28.286 28.738 -0.377 0.000 0.898 373 Q HN 0.614 nan 8.270 nan 0.000 0.430 374 K N 0.981 121.244 120.400 -0.228 0.000 2.063 374 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 374 K C 1.840 178.298 176.600 -0.237 0.000 1.048 374 K CA 1.304 57.459 56.287 -0.219 0.000 0.928 374 K CB -0.086 32.212 32.500 -0.336 0.000 0.713 374 K HN 0.127 nan 8.250 nan 0.000 0.442 375 I N 0.616 121.010 120.570 -0.294 0.000 2.252 375 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 375 I C 2.102 178.158 176.117 -0.101 0.000 1.102 375 I CA 1.367 62.481 61.300 -0.311 0.000 1.385 375 I CB -0.389 37.403 38.000 -0.346 0.000 1.064 375 I HN 0.229 nan 8.210 nan 0.000 0.414 376 T N -0.055 114.522 114.554 0.037 0.000 2.746 376 T HA -0.161 4.187 4.350 -0.003 0.000 0.267 376 T C 1.923 176.481 174.700 -0.236 0.000 1.039 376 T CA 2.013 64.054 62.100 -0.098 0.000 1.142 376 T CB -0.426 68.276 68.868 -0.277 0.000 0.866 376 T HN 0.359 nan 8.240 nan 0.000 0.444 377 T N 2.068 116.586 114.554 -0.061 0.000 2.708 377 T HA -0.100 4.248 4.350 -0.003 0.000 0.266 377 T C 1.946 176.625 174.700 -0.034 0.000 1.037 377 T CA 1.241 63.381 62.100 0.066 0.000 1.146 377 T CB -0.281 68.723 68.868 0.228 0.000 0.865 377 T HN 0.529 nan 8.240 nan 0.000 0.435 378 E N 0.781 120.892 120.200 -0.149 0.000 2.051 378 E HA -0.128 4.220 4.350 -0.003 0.000 0.192 378 E C 2.506 178.967 176.600 -0.232 0.000 0.991 378 E CA 1.262 57.486 56.400 -0.293 0.000 0.799 378 E CB -0.211 29.107 29.700 -0.636 0.000 0.748 378 E HN 0.346 nan 8.360 nan 0.000 0.449 379 S N 0.475 116.058 115.700 -0.194 0.000 2.370 379 S HA -0.162 4.305 4.470 -0.003 0.000 0.226 379 S C 2.005 176.462 174.600 -0.239 0.000 1.033 379 S CA 0.928 59.072 58.200 -0.093 0.000 1.011 379 S CB -0.229 62.997 63.200 0.044 0.000 0.852 379 S HN 0.176 nan 8.310 nan 0.000 0.457 380 I N 0.927 121.276 120.570 -0.369 0.000 2.163 380 I HA -0.156 4.012 4.170 -0.003 0.000 0.243 380 I C 2.340 178.198 176.117 -0.431 0.000 1.085 380 I CA 1.118 62.082 61.300 -0.561 0.000 1.347 380 I CB -0.440 37.094 38.000 -0.777 0.000 1.044 380 I HN 0.196 nan 8.210 nan 0.000 0.408 381 V N 1.075 120.791 119.914 -0.329 0.000 2.287 381 V HA -0.299 3.819 4.120 -0.003 0.000 0.248 381 V C 2.231 178.245 176.094 -0.133 0.000 1.053 381 V CA 2.072 64.266 62.300 -0.176 0.000 1.027 381 V CB -0.390 31.457 31.823 0.039 0.000 0.646 381 V HN 0.331 nan 8.190 nan 0.000 0.447 382 I N -1.803 118.547 120.570 -0.368 0.000 2.277 382 I HA -0.157 4.011 4.170 -0.003 0.000 0.243 382 I C 2.025 177.587 176.117 -0.925 0.000 1.094 382 I CA 1.522 62.390 61.300 -0.721 0.000 1.393 382 I CB -0.224 36.949 38.000 -1.379 0.000 1.078 382 I HN 0.392 nan 8.210 nan 0.000 0.417 383 W N 0.023 120.952 121.300 -0.619 0.000 2.871 383 W HA 0.387 5.045 4.660 -0.003 0.000 0.340 383 W C 1.375 177.202 176.519 -1.154 0.000 1.058 383 W CA 0.566 57.331 57.345 -0.967 0.000 1.633 383 W CB -0.151 28.645 29.460 -1.106 0.000 1.067 383 W HN 0.325 nan 8.180 nan 0.000 0.554 384 G N 2.396 110.612 108.800 -0.974 0.000 2.143 384 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.248 384 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.248 384 G C 0.195 174.992 174.900 -0.171 0.000 0.991 384 G CA 0.983 45.776 45.100 -0.513 0.000 0.689 384 G HN 0.358 nan 8.290 nan 0.000 0.522 385 K N -1.433 118.831 120.400 -0.228 0.000 2.533 385 K HA 0.754 5.072 4.320 -0.003 0.000 0.284 385 K C -0.442 176.044 176.600 -0.190 0.000 1.025 385 K CA -0.327 55.888 56.287 -0.120 0.000 0.900 385 K CB 1.106 33.666 32.500 0.101 0.000 1.519 385 K HN 0.567 nan 8.250 nan 0.000 0.432 386 T N -0.781 113.700 114.554 -0.123 0.000 2.859 386 T HA 0.576 4.924 4.350 -0.003 0.000 0.281 386 T C -2.457 172.181 174.700 -0.103 0.000 1.005 386 T CA -1.773 60.236 62.100 -0.151 0.000 1.025 386 T CB 1.295 70.069 68.868 -0.157 0.000 0.977 386 T HN 0.464 nan 8.240 nan 0.000 0.458 387 P HA 0.368 nan 4.420 nan 0.000 0.282 387 P C -0.915 176.257 177.300 -0.214 0.000 1.259 387 P CA -0.871 62.051 63.100 -0.297 0.000 0.826 387 P CB 0.771 32.131 31.700 -0.567 0.000 1.064 388 K N 1.488 121.754 120.400 -0.223 0.000 2.297 388 K HA 0.300 4.618 4.320 -0.003 0.000 0.286 388 K C -1.012 175.459 176.600 -0.216 0.000 1.053 388 K CA -0.237 55.975 56.287 -0.125 0.000 0.940 388 K CB -0.168 32.262 32.500 -0.117 0.000 1.019 388 K HN 0.176 nan 8.250 nan 0.000 0.475 389 F N 3.259 123.120 119.950 -0.148 0.000 2.394 389 F HA 0.289 4.814 4.527 -0.004 0.000 0.340 389 F C 0.425 176.104 175.800 -0.201 0.000 1.105 389 F CA -0.402 57.499 58.000 -0.165 0.000 1.124 389 F CB 1.463 40.380 39.000 -0.137 0.000 1.145 389 F HN 0.336 nan 8.300 nan 0.000 0.505 390 K N 4.754 125.129 120.400 -0.042 0.000 2.257 390 K HA 0.403 4.721 4.320 -0.003 0.000 0.270 390 K C -1.023 175.548 176.600 -0.049 0.000 1.098 390 K CA -0.182 56.068 56.287 -0.063 0.000 0.943 390 K CB 0.520 32.998 32.500 -0.036 0.000 1.316 390 K HN 0.488 nan 8.250 nan 0.000 0.447 391 L N 5.466 126.586 121.223 -0.173 0.000 2.276 391 L HA 0.310 4.648 4.340 -0.003 0.000 0.286 391 L C -1.856 175.012 176.870 -0.003 0.000 1.061 391 L CA -2.090 52.636 54.840 -0.191 0.000 0.807 391 L CB 0.934 42.649 42.059 -0.573 0.000 1.177 391 L HN 0.358 nan 8.230 nan 0.000 0.429 392 P HA 0.292 nan 4.420 nan 0.000 0.231 392 P C -0.614 176.783 177.300 0.162 0.000 1.811 392 P CA 0.219 63.400 63.100 0.135 0.000 1.051 392 P CB 0.501 32.304 31.700 0.170 0.000 1.951 393 I N -0.615 120.053 120.570 0.164 0.000 2.842 393 I HA 0.178 4.346 4.170 -0.003 0.000 0.296 393 I C -1.167 175.019 176.117 0.114 0.000 1.538 393 I CA -0.943 60.457 61.300 0.167 0.000 0.994 393 I CB 2.600 40.726 38.000 0.209 0.000 1.372 393 I HN -0.062 nan 8.210 nan 0.000 0.478 394 Q N 5.427 125.261 119.800 0.056 0.000 2.311 394 Q HA 0.071 4.409 4.340 -0.003 0.000 0.272 394 Q C 0.856 176.686 176.000 -0.283 0.000 1.012 394 Q CA 0.257 56.032 55.803 -0.047 0.000 0.891 394 Q CB 1.367 30.116 28.738 0.020 0.000 1.201 394 Q HN 0.654 nan 8.270 nan 0.000 0.391 395 K N 3.356 123.394 120.400 -0.604 0.000 2.071 395 K HA -0.310 4.008 4.320 -0.003 0.000 0.217 395 K C 1.096 177.376 176.600 -0.534 0.000 1.054 395 K CA 2.487 58.089 56.287 -1.142 0.000 0.937 395 K CB 0.171 32.299 32.500 -0.620 0.000 0.719 395 K HN 0.658 nan 8.250 nan 0.000 0.454 396 E N -0.421 119.675 120.200 -0.174 0.000 2.106 396 E HA -0.090 4.258 4.350 -0.003 0.000 0.192 396 E C 1.985 178.628 176.600 0.072 0.000 0.984 396 E CA 1.740 58.165 56.400 0.040 0.000 0.806 396 E CB -0.239 29.551 29.700 0.150 0.000 0.750 396 E HN 0.382 nan 8.360 nan 0.000 0.458 397 T N 0.584 115.201 114.554 0.104 0.000 2.674 397 T HA -0.189 4.159 4.350 -0.003 0.000 0.265 397 T C 1.380 176.259 174.700 0.298 0.000 1.039 397 T CA 1.188 63.451 62.100 0.273 0.000 1.150 397 T CB -0.536 68.502 68.868 0.283 0.000 0.864 397 T HN 0.398 nan 8.240 nan 0.000 0.427 398 W N 2.129 123.418 121.300 -0.018 0.000 2.317 398 W HA -0.202 4.456 4.660 -0.004 0.000 0.318 398 W C 1.945 178.460 176.519 -0.006 0.000 1.227 398 W CA 1.693 59.012 57.345 -0.043 0.000 1.269 398 W CB -0.280 29.057 29.460 -0.205 0.000 1.155 398 W HN 0.403 nan 8.180 nan 0.000 0.484 399 E N -0.593 119.518 120.200 -0.148 0.000 2.110 399 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 399 E C 2.098 178.493 176.600 -0.342 0.000 0.988 399 E CA 2.213 58.382 56.400 -0.385 0.000 0.804 399 E CB -0.368 28.684 29.700 -1.079 0.000 0.745 399 E HN 0.127 nan 8.360 nan 0.000 0.458 400 T N -0.678 113.775 114.554 -0.168 0.000 2.821 400 T HA -0.140 4.208 4.350 -0.003 0.000 0.267 400 T C 0.925 175.265 174.700 -0.600 0.000 1.046 400 T CA 1.219 63.128 62.100 -0.319 0.000 1.139 400 T CB -0.151 68.357 68.868 -0.599 0.000 0.871 400 T HN 0.373 nan 8.240 nan 0.000 0.454 401 W N -0.007 121.198 121.300 -0.158 0.000 2.901 401 W HA 0.270 4.928 4.660 -0.004 0.000 0.281 401 W C 2.051 178.342 176.519 -0.380 0.000 1.167 401 W CA -1.174 56.047 57.345 -0.206 0.000 1.506 401 W CB -0.074 29.386 29.460 -0.000 0.000 0.985 401 W HN 0.285 nan 8.180 nan 0.000 0.590 402 W N 1.462 122.422 121.300 -0.567 0.000 2.342 402 W HA -0.183 4.475 4.660 -0.004 0.000 0.297 402 W C 1.480 177.784 176.519 -0.358 0.000 1.213 402 W CA 2.126 58.992 57.345 -0.797 0.000 1.251 402 W CB -1.862 26.561 29.460 -1.727 0.000 1.136 402 W HN -0.064 nan 8.180 nan 0.000 0.526 403 T N -1.307 112.504 114.554 -1.239 0.000 3.118 403 T HA -0.100 4.248 4.350 -0.003 0.000 0.260 403 T C 1.392 175.808 174.700 -0.474 0.000 1.139 403 T CA 1.376 62.850 62.100 -1.043 0.000 1.085 403 T CB -0.296 67.821 68.868 -1.252 0.000 0.934 403 T HN 0.074 nan 8.240 nan 0.000 0.518 404 E N 0.729 120.620 120.200 -0.514 0.000 2.274 404 E HA -0.021 4.327 4.350 -0.003 0.000 0.194 404 E C 0.549 176.736 176.600 -0.688 0.000 0.996 404 E CA 0.984 57.008 56.400 -0.626 0.000 0.840 404 E CB -0.180 29.005 29.700 -0.858 0.000 0.772 404 E HN 0.858 nan 8.360 nan 0.000 0.491 405 Y N -2.874 117.429 120.300 0.005 0.000 2.425 405 Y HA 0.209 4.757 4.550 -0.004 0.000 0.261 405 Y C 0.308 176.240 175.900 0.054 0.000 1.084 405 Y CA -0.983 57.127 58.100 0.016 0.000 1.248 405 Y CB -0.355 38.112 38.460 0.012 0.000 1.270 405 Y HN -0.018 nan 8.280 nan 0.000 0.524 406 W N 4.422 125.730 121.300 0.014 0.000 2.347 406 W HA -0.024 4.634 4.660 -0.003 0.000 0.333 406 W C 0.300 176.794 176.519 -0.041 0.000 1.383 406 W CA 1.034 58.400 57.345 0.034 0.000 1.283 406 W CB 0.937 30.456 29.460 0.097 0.000 1.253 406 W HN 0.278 nan 8.180 nan 0.000 0.563 407 Q N 3.615 123.216 119.800 -0.331 0.000 2.316 407 Q HA 0.124 4.462 4.340 -0.003 0.000 0.235 407 Q C 0.783 176.561 176.000 -0.370 0.000 0.863 407 Q CA 0.167 55.812 55.803 -0.262 0.000 0.939 407 Q CB 0.586 29.178 28.738 -0.243 0.000 1.108 407 Q HN 0.480 nan 8.270 nan 0.000 0.522 408 A N 1.143 123.495 122.820 -0.780 0.000 2.313 408 A HA 0.249 4.567 4.320 -0.003 0.000 0.261 408 A C 1.310 178.669 177.584 -0.374 0.000 1.090 408 A CA 0.377 51.891 52.037 -0.871 0.000 0.807 408 A CB 0.327 18.211 19.000 -1.860 0.000 1.055 408 A HN 0.275 nan 8.150 nan 0.000 0.492 409 T N -1.843 112.409 114.554 -0.502 0.000 3.067 409 T HA 0.084 4.432 4.350 -0.003 0.000 0.257 409 T C 0.537 175.274 174.700 0.062 0.000 1.105 409 T CA 0.358 62.376 62.100 -0.137 0.000 1.104 409 T CB -0.314 68.498 68.868 -0.093 0.000 0.925 409 T HN 0.676 nan 8.240 nan 0.000 0.498 410 W N 0.775 122.300 121.300 0.375 0.000 2.594 410 W HA 0.758 5.416 4.660 -0.004 0.000 0.365 410 W C -1.020 175.779 176.519 0.468 0.000 1.196 410 W CA -1.792 55.759 57.345 0.344 0.000 1.258 410 W CB 0.651 30.291 29.460 0.301 0.000 1.405 410 W HN -0.091 nan 8.180 nan 0.000 0.640 411 I N 2.421 123.373 120.570 0.637 0.000 2.512 411 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 411 I C -2.195 173.971 176.117 0.082 0.000 1.069 411 I CA -2.258 59.197 61.300 0.259 0.000 1.056 411 I CB 2.095 39.946 38.000 -0.248 0.000 1.229 411 I HN -0.040 nan 8.210 nan 0.000 0.429 412 P HA 0.256 nan 4.420 nan 0.000 0.278 412 P C -0.828 176.273 177.300 -0.330 0.000 1.266 412 P CA -0.473 62.618 63.100 -0.015 0.000 0.807 412 P CB 0.839 32.667 31.700 0.213 0.000 1.094 413 E N 0.185 120.271 120.200 -0.190 0.000 2.373 413 E HA 0.203 4.551 4.350 -0.003 0.000 0.267 413 E C -0.617 175.872 176.600 -0.185 0.000 1.032 413 E CA 0.346 56.565 56.400 -0.302 0.000 0.889 413 E CB 0.326 29.943 29.700 -0.139 0.000 0.984 413 E HN 0.462 nan 8.360 nan 0.000 0.425 414 W N 0.616 121.788 121.300 -0.213 0.000 3.107 414 W HA 0.468 5.126 4.660 -0.003 0.000 0.331 414 W C -0.701 175.516 176.519 -0.502 0.000 1.204 414 W CA -1.085 56.022 57.345 -0.397 0.000 1.184 414 W CB 0.206 29.265 29.460 -0.669 0.000 1.421 414 W HN 0.481 nan 8.180 nan 0.000 0.544 415 E N 0.529 120.563 120.200 -0.277 0.000 2.393 415 E HA 0.804 5.152 4.350 -0.003 0.000 0.265 415 E C -1.732 174.465 176.600 -0.671 0.000 0.941 415 E CA -1.166 55.031 56.400 -0.339 0.000 0.801 415 E CB 2.344 31.992 29.700 -0.087 0.000 1.313 415 E HN 0.261 nan 8.360 nan 0.000 0.435 416 F N 0.531 120.485 119.950 0.006 0.000 2.477 416 F HA 0.546 5.071 4.527 -0.003 0.000 0.335 416 F C -0.471 175.331 175.800 0.004 0.000 1.130 416 F CA -0.916 57.061 58.000 -0.039 0.000 0.948 416 F CB 2.114 41.086 39.000 -0.046 0.000 1.154 416 F HN 0.251 nan 8.300 nan 0.000 0.439 417 V N 3.632 123.630 119.914 0.140 0.000 2.962 417 V HA 0.490 4.608 4.120 -0.003 0.000 0.313 417 V C -0.997 175.159 176.094 0.104 0.000 1.099 417 V CA -0.834 61.528 62.300 0.104 0.000 0.971 417 V CB 2.381 34.245 31.823 0.068 0.000 1.028 417 V HN 0.680 nan 8.190 nan 0.000 0.430 418 N N 2.588 121.342 118.700 0.091 0.000 2.419 418 N HA 0.271 5.009 4.740 -0.003 0.000 0.264 418 N C -0.369 175.181 175.510 0.068 0.000 1.031 418 N CA -0.098 52.998 53.050 0.076 0.000 0.951 418 N CB 1.411 39.937 38.487 0.065 0.000 1.101 418 N HN 0.674 nan 8.380 nan 0.000 0.488 419 T N 3.963 118.554 114.554 0.061 0.000 2.853 419 T HA 0.149 4.497 4.350 -0.003 0.000 0.298 419 T C -2.103 172.607 174.700 0.017 0.000 0.978 419 T CA -0.606 61.525 62.100 0.051 0.000 1.152 419 T CB 0.289 69.183 68.868 0.044 0.000 0.914 419 T HN 0.243 nan 8.240 nan 0.000 0.539 420 P HA 0.153 nan 4.420 nan 0.000 0.266 420 P C -1.756 175.465 177.300 -0.131 0.000 1.215 420 P CA -1.456 61.622 63.100 -0.037 0.000 0.763 420 P CB 0.331 32.030 31.700 -0.002 0.000 0.806 421 P HA -0.102 nan 4.420 nan 0.000 0.222 421 P C 1.223 178.299 177.300 -0.373 0.000 1.147 421 P CA 1.120 64.099 63.100 -0.201 0.000 0.790 421 P CB 0.192 31.802 31.700 -0.150 0.000 0.780 422 L N -0.699 120.201 121.223 -0.540 0.000 2.072 422 L HA -0.076 4.262 4.340 -0.003 0.000 0.205 422 L C 2.742 178.650 176.870 -1.602 0.000 1.079 422 L CA 0.949 55.127 54.840 -1.102 0.000 0.752 422 L CB -1.226 40.143 42.059 -1.151 0.000 0.906 422 L HN -0.127 nan 8.230 nan 0.000 0.436 423 V N 0.422 119.742 119.914 -0.989 0.000 2.392 423 V HA -0.295 3.823 4.120 -0.003 0.000 0.249 423 V C 2.743 178.679 176.094 -0.263 0.000 1.059 423 V CA 1.849 63.839 62.300 -0.516 0.000 1.051 423 V CB -0.406 31.452 31.823 0.059 0.000 0.658 423 V HN 0.433 nan 8.190 nan 0.000 0.455 424 K N -0.405 119.853 120.400 -0.236 0.000 2.063 424 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 424 K C 2.137 178.636 176.600 -0.169 0.000 1.048 424 K CA 2.172 58.388 56.287 -0.118 0.000 0.928 424 K CB -0.459 31.964 32.500 -0.130 0.000 0.713 424 K HN 0.479 nan 8.250 nan 0.000 0.442 425 L N 0.552 121.552 121.223 -0.372 0.000 2.093 425 L HA -0.108 4.230 4.340 -0.003 0.000 0.208 425 L C 2.043 178.793 176.870 -0.199 0.000 1.085 425 L CA 1.414 56.067 54.840 -0.312 0.000 0.755 425 L CB -0.603 41.201 42.059 -0.425 0.000 0.904 425 L HN 0.271 nan 8.230 nan 0.000 0.435 426 W N -1.343 119.754 121.300 -0.339 0.000 2.465 426 W HA -0.106 4.552 4.660 -0.004 0.000 0.268 426 W C 1.300 177.551 176.519 -0.447 0.000 1.242 426 W CA 0.318 57.357 57.345 -0.511 0.000 1.248 426 W CB -0.978 27.825 29.460 -1.094 0.000 1.118 426 W HN 0.212 nan 8.180 nan 0.000 0.587 427 Y N 0.753 121.091 120.300 0.063 0.000 2.683 427 Y HA 0.261 4.809 4.550 -0.003 0.000 0.297 427 Y C 0.984 176.916 175.900 0.054 0.000 1.147 427 Y CA 0.163 58.320 58.100 0.095 0.000 1.274 427 Y CB -0.783 37.738 38.460 0.102 0.000 1.143 427 Y HN 0.038 nan 8.280 nan 0.000 0.527 428 Q N 0.000 119.880 119.800 0.133 0.000 2.315 428 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 428 Q CA 0.000 55.848 55.803 0.074 0.000 1.022 428 Q CB 0.000 28.788 28.738 0.083 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481