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 1s1w_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXLGI PHPAGLKKKK DATA SEQUENCE SATVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGX XXXXXXXXXX PPFLWMGYEL 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 0.000 176.149 176.117 0.054 0.000 1.063 5 I CA 0.000 61.334 61.300 0.056 0.000 1.566 5 I CB 0.000 38.041 38.000 0.069 0.000 1.214 6 E N 2.401 122.633 120.200 0.053 0.000 2.145 6 E HA 0.386 4.739 4.350 0.005 0.000 0.270 6 E C -1.166 175.471 176.600 0.061 0.000 0.906 6 E CA -0.260 56.170 56.400 0.052 0.000 0.761 6 E CB 1.802 31.528 29.700 0.043 0.000 1.116 6 E HN 0.590 nan 8.360 nan 0.000 0.408 7 T N 0.699 115.293 114.554 0.066 0.000 2.845 7 T HA 0.294 4.647 4.350 0.005 0.000 0.288 7 T C 0.252 174.996 174.700 0.074 0.000 0.980 7 T CA -0.833 61.314 62.100 0.077 0.000 1.071 7 T CB 1.349 70.267 68.868 0.083 0.000 0.941 7 T HN 0.252 nan 8.240 nan 0.000 0.487 8 V N 4.339 124.300 119.914 0.078 0.000 2.385 8 V HA 0.481 4.604 4.120 0.005 0.000 0.269 8 V C -2.331 173.815 176.094 0.087 0.000 1.043 8 V CA -2.406 59.940 62.300 0.077 0.000 0.906 8 V CB 0.388 32.255 31.823 0.074 0.000 0.995 8 V HN 0.888 nan 8.190 nan 0.000 0.467 9 P HA 0.113 nan 4.420 nan 0.000 0.262 9 P C -0.600 176.751 177.300 0.086 0.000 1.199 9 P CA 0.334 63.488 63.100 0.091 0.000 0.763 9 P CB 0.867 32.616 31.700 0.082 0.000 0.790 10 V N 4.471 124.434 119.914 0.082 0.000 2.628 10 V HA 0.508 4.631 4.120 0.005 0.000 0.306 10 V C 0.346 176.532 176.094 0.153 0.000 1.045 10 V CA -0.608 61.702 62.300 0.018 0.000 0.905 10 V CB 2.145 33.833 31.823 -0.225 0.000 0.997 10 V HN 0.448 nan 8.190 nan 0.000 0.436 11 K N 2.781 123.253 120.400 0.120 0.000 2.477 11 K HA 0.676 4.999 4.320 0.005 0.000 0.255 11 K C -1.208 175.485 176.600 0.156 0.000 0.952 11 K CA -0.856 55.553 56.287 0.204 0.000 0.826 11 K CB 2.653 35.205 32.500 0.086 0.000 1.331 11 K HN 0.477 nan 8.250 nan 0.000 0.437 12 L N 1.994 123.288 121.223 0.119 0.000 2.464 12 L HA 0.216 4.559 4.340 0.005 0.000 0.264 12 L C 0.510 177.338 176.870 -0.070 0.000 1.199 12 L CA -0.300 54.531 54.840 -0.015 0.000 0.818 12 L CB 0.189 42.119 42.059 -0.216 0.000 1.102 12 L HN 0.408 nan 8.230 nan 0.000 0.473 13 K N 1.636 121.976 120.400 -0.100 0.000 2.527 13 K HA 0.031 4.354 4.320 0.005 0.000 0.278 13 K C -2.217 174.332 176.600 -0.084 0.000 0.981 13 K CA -1.221 54.996 56.287 -0.117 0.000 1.009 13 K CB -0.160 32.272 32.500 -0.113 0.000 0.895 13 K HN 0.269 nan 8.250 nan 0.000 0.493 14 P HA -0.164 nan 4.420 nan 0.000 0.263 14 P C 0.692 177.972 177.300 -0.035 0.000 1.168 14 P CA 1.272 64.347 63.100 -0.042 0.000 0.759 14 P CB 0.415 32.095 31.700 -0.033 0.000 0.782 15 G N 2.087 110.874 108.800 -0.022 0.000 2.328 15 G HA2 -0.344 3.619 3.960 0.005 0.000 0.256 15 G HA3 -0.344 3.619 3.960 0.005 0.000 0.256 15 G C 0.350 175.237 174.900 -0.022 0.000 1.014 15 G CA 0.164 45.256 45.100 -0.013 0.000 0.620 15 G HN 0.479 nan 8.290 nan 0.000 0.530 16 M N 0.904 120.476 119.600 -0.047 0.000 2.240 16 M HA 0.445 4.928 4.480 0.005 0.000 0.333 16 M C 0.434 176.675 176.300 -0.098 0.000 1.110 16 M CA 0.006 55.266 55.300 -0.067 0.000 1.173 16 M CB 0.697 33.243 32.600 -0.090 0.000 1.458 16 M HN 0.305 nan 8.290 nan 0.000 0.458 17 D N 0.784 121.136 120.400 -0.081 0.000 2.494 17 D HA 0.551 5.194 4.640 0.005 0.000 0.259 17 D C -0.247 175.913 176.300 -0.233 0.000 1.109 17 D CA -0.279 53.676 54.000 -0.074 0.000 1.040 17 D CB 1.243 42.100 40.800 0.095 0.000 1.175 17 D HN 0.616 nan 8.370 nan 0.000 0.584 18 G N -0.062 108.529 108.800 -0.349 0.000 2.572 18 G HA2 0.409 4.372 3.960 0.005 0.000 0.261 18 G HA3 0.409 4.372 3.960 0.005 0.000 0.261 18 G C -2.241 172.594 174.900 -0.109 0.000 1.197 18 G CA -0.930 43.777 45.100 -0.655 0.000 0.870 18 G HN 0.453 nan 8.290 nan 0.000 0.548 19 P HA 0.261 nan 4.420 nan 0.000 0.275 19 P C -0.929 176.528 177.300 0.263 0.000 1.228 19 P CA -0.160 63.012 63.100 0.120 0.000 0.786 19 P CB 1.266 33.032 31.700 0.110 0.000 0.927 20 K N 1.493 122.016 120.400 0.205 0.000 3.253 20 K HA 0.279 4.601 4.320 0.005 0.000 0.174 20 K C -0.666 176.014 176.600 0.132 0.000 1.071 20 K CA -0.381 56.014 56.287 0.180 0.000 0.836 20 K CB 0.829 33.419 32.500 0.150 0.000 0.922 20 K HN 0.176 nan 8.250 nan 0.000 0.565 21 V N 1.315 121.313 119.914 0.140 0.000 2.649 21 V HA 0.181 4.304 4.120 0.005 0.000 0.292 21 V C 0.565 176.735 176.094 0.127 0.000 1.055 21 V CA -0.602 61.780 62.300 0.136 0.000 1.023 21 V CB 1.105 33.017 31.823 0.149 0.000 0.992 21 V HN 0.329 nan 8.190 nan 0.000 0.480 22 K N 2.215 122.695 120.400 0.133 0.000 2.295 22 K HA 0.246 4.569 4.320 0.005 0.000 0.270 22 K C -0.027 176.659 176.600 0.143 0.000 1.011 22 K CA -0.232 56.124 56.287 0.114 0.000 0.953 22 K CB 0.522 33.087 32.500 0.109 0.000 0.956 22 K HN 0.707 nan 8.250 nan 0.000 0.477 23 Q N 3.265 123.116 119.800 0.086 0.000 2.274 23 Q HA 0.078 4.421 4.340 0.005 0.000 0.256 23 Q C -1.470 174.605 176.000 0.124 0.000 0.927 23 Q CA -0.418 55.432 55.803 0.078 0.000 0.939 23 Q CB 0.612 29.349 28.738 -0.001 0.000 1.201 23 Q HN 0.527 nan 8.270 nan 0.000 0.426 24 W N 6.752 128.110 121.300 0.097 0.000 2.238 24 W HA 0.322 4.984 4.660 0.003 0.000 0.321 24 W C -2.309 174.254 176.519 0.073 0.000 1.293 24 W CA -2.088 55.346 57.345 0.148 0.000 1.204 24 W CB 0.721 30.374 29.460 0.323 0.000 1.167 24 W HN 0.601 nan 8.180 nan 0.000 0.553 25 P HA -0.058 nan 4.420 nan 0.000 0.261 25 P C -0.626 176.723 177.300 0.081 0.000 1.173 25 P CA 0.930 63.950 63.100 -0.133 0.000 0.760 25 P CB 0.354 31.871 31.700 -0.305 0.000 0.783 26 L N 1.837 123.062 121.223 0.004 0.000 2.333 26 L HA 0.512 4.855 4.340 0.005 0.000 0.269 26 L C 0.893 177.727 176.870 -0.061 0.000 1.010 26 L CA -0.921 53.915 54.840 -0.008 0.000 0.818 26 L CB 1.900 43.931 42.059 -0.047 0.000 1.306 26 L HN 0.296 nan 8.230 nan 0.000 0.430 27 T N -3.087 111.416 114.554 -0.085 0.000 2.913 27 T HA 0.080 4.433 4.350 0.005 0.000 0.297 27 T C 0.915 175.551 174.700 -0.106 0.000 1.029 27 T CA -0.432 61.612 62.100 -0.093 0.000 1.104 27 T CB 1.446 70.255 68.868 -0.098 0.000 0.964 27 T HN 0.803 nan 8.240 nan 0.000 0.532 28 E N 1.098 121.247 120.200 -0.084 0.000 2.108 28 E HA -0.326 4.027 4.350 0.005 0.000 0.203 28 E C 1.835 178.364 176.600 -0.119 0.000 1.022 28 E CA 2.014 58.363 56.400 -0.085 0.000 0.823 28 E CB -0.124 29.542 29.700 -0.056 0.000 0.744 28 E HN 0.925 nan 8.360 nan 0.000 0.456 29 E N -0.027 120.101 120.200 -0.120 0.000 2.049 29 E HA -0.260 4.093 4.350 0.005 0.000 0.198 29 E C 1.942 178.313 176.600 -0.382 0.000 1.007 29 E CA 1.605 57.904 56.400 -0.168 0.000 0.809 29 E CB 0.082 29.733 29.700 -0.082 0.000 0.749 29 E HN 0.119 nan 8.360 nan 0.000 0.450 30 K N 0.322 120.486 120.400 -0.394 0.000 2.097 30 K HA -0.093 4.230 4.320 0.005 0.000 0.205 30 K C 2.264 178.649 176.600 -0.358 0.000 1.050 30 K CA 0.859 56.843 56.287 -0.505 0.000 0.938 30 K CB -0.369 31.938 32.500 -0.322 0.000 0.718 30 K HN 0.358 nan 8.250 nan 0.000 0.442 31 I N 1.331 121.762 120.570 -0.231 0.000 2.252 31 I HA -0.253 3.919 4.170 0.005 0.000 0.245 31 I C 2.325 178.345 176.117 -0.161 0.000 1.102 31 I CA 1.221 62.424 61.300 -0.162 0.000 1.385 31 I CB -0.203 37.730 38.000 -0.112 0.000 1.064 31 I HN 0.166 nan 8.210 nan 0.000 0.414 32 K N 0.930 121.226 120.400 -0.174 0.000 2.057 32 K HA -0.166 4.156 4.320 0.005 0.000 0.207 32 K C 2.266 178.760 176.600 -0.177 0.000 1.049 32 K CA 1.497 57.700 56.287 -0.139 0.000 0.931 32 K CB -0.250 32.183 32.500 -0.112 0.000 0.714 32 K HN 0.302 nan 8.250 nan 0.000 0.440 33 A N 1.873 124.493 122.820 -0.333 0.000 1.841 33 A HA -0.182 4.140 4.320 0.005 0.000 0.216 33 A C 2.188 179.638 177.584 -0.224 0.000 1.199 33 A CA 1.439 53.227 52.037 -0.415 0.000 0.621 33 A CB -0.905 17.484 19.000 -1.019 0.000 0.835 33 A HN 0.182 nan 8.150 nan 0.000 0.445 34 L N -0.424 120.669 121.223 -0.216 0.000 2.081 34 L HA -0.211 4.132 4.340 0.005 0.000 0.212 34 L C 2.548 179.388 176.870 -0.051 0.000 1.080 34 L CA 1.216 55.989 54.840 -0.112 0.000 0.754 34 L CB -0.639 41.365 42.059 -0.092 0.000 0.893 34 L HN 0.284 nan 8.230 nan 0.000 0.433 35 V N -0.106 119.778 119.914 -0.049 0.000 2.261 35 V HA -0.315 3.808 4.120 0.005 0.000 0.246 35 V C 2.494 178.579 176.094 -0.014 0.000 1.047 35 V CA 2.112 64.409 62.300 -0.004 0.000 1.015 35 V CB -0.513 31.300 31.823 -0.016 0.000 0.642 35 V HN 0.536 nan 8.190 nan 0.000 0.446 36 E N 0.191 120.372 120.200 -0.032 0.000 2.065 36 E HA -0.269 4.083 4.350 0.005 0.000 0.201 36 E C 2.170 178.757 176.600 -0.021 0.000 1.016 36 E CA 2.274 58.664 56.400 -0.018 0.000 0.818 36 E CB -0.248 29.448 29.700 -0.008 0.000 0.749 36 E HN 0.607 nan 8.360 nan 0.000 0.453 37 I N 0.577 121.129 120.570 -0.030 0.000 2.127 37 I HA -0.368 3.805 4.170 0.005 0.000 0.241 37 I C 2.700 178.763 176.117 -0.090 0.000 1.075 37 I CA 1.211 62.487 61.300 -0.039 0.000 1.334 37 I CB -0.421 37.558 38.000 -0.035 0.000 1.040 37 I HN 0.378 nan 8.210 nan 0.000 0.405 38 C N 0.304 119.535 119.300 -0.115 0.000 2.440 38 C HA -0.128 4.335 4.460 0.005 0.000 0.278 38 C C 3.008 177.884 174.990 -0.189 0.000 1.295 38 C CA 1.353 60.221 59.018 -0.250 0.000 1.738 38 C CB -1.223 26.320 27.740 -0.328 0.000 1.987 38 C HN 0.537 nan 8.230 nan 0.000 0.492 39 T N 0.402 114.927 114.554 -0.049 0.000 2.720 39 T HA -0.182 4.170 4.350 0.005 0.000 0.268 39 T C 1.824 176.501 174.700 -0.039 0.000 1.037 39 T CA 1.346 63.444 62.100 -0.002 0.000 1.144 39 T CB -0.246 68.630 68.868 0.013 0.000 0.864 39 T HN 0.541 nan 8.240 nan 0.000 0.444 40 E N 0.781 120.948 120.200 -0.055 0.000 2.107 40 E HA 0.055 4.407 4.350 0.005 0.000 0.191 40 E C 2.158 178.702 176.600 -0.094 0.000 0.982 40 E CA 0.697 57.064 56.400 -0.055 0.000 0.809 40 E CB -0.202 29.475 29.700 -0.038 0.000 0.756 40 E HN 0.539 nan 8.360 nan 0.000 0.459 41 M N 0.119 119.627 119.600 -0.153 0.000 2.374 41 M HA -0.131 4.352 4.480 0.005 0.000 0.264 41 M C 2.116 178.294 176.300 -0.204 0.000 1.067 41 M CA 1.037 56.201 55.300 -0.227 0.000 1.103 41 M CB -0.107 32.287 32.600 -0.344 0.000 1.402 41 M HN 0.046 nan 8.290 nan 0.000 0.444 42 E N 0.992 121.097 120.200 -0.158 0.000 2.051 42 E HA -0.147 4.206 4.350 0.005 0.000 0.189 42 E C 1.792 178.362 176.600 -0.049 0.000 0.979 42 E CA 0.921 57.270 56.400 -0.085 0.000 0.803 42 E CB 0.214 29.922 29.700 0.013 0.000 0.761 42 E HN 0.393 nan 8.360 nan 0.000 0.451 43 K N 0.496 120.872 120.400 -0.039 0.000 2.074 43 K HA -0.192 4.131 4.320 0.005 0.000 0.209 43 K C 1.581 178.164 176.600 -0.028 0.000 1.048 43 K CA 1.782 58.054 56.287 -0.025 0.000 0.926 43 K CB -0.103 32.385 32.500 -0.021 0.000 0.713 43 K HN 0.251 nan 8.250 nan 0.000 0.444 44 E N -0.270 119.902 120.200 -0.046 0.000 2.445 44 E HA 0.068 4.421 4.350 0.005 0.000 0.189 44 E C 0.736 177.310 176.600 -0.044 0.000 1.069 44 E CA 0.210 56.587 56.400 -0.040 0.000 0.871 44 E CB 0.320 29.991 29.700 -0.048 0.000 0.991 44 E HN 0.444 nan 8.360 nan 0.000 0.481 45 G N 2.405 111.176 108.800 -0.049 0.000 2.200 45 G HA2 -0.362 3.601 3.960 0.005 0.000 0.267 45 G HA3 -0.362 3.601 3.960 0.005 0.000 0.267 45 G C 1.076 175.940 174.900 -0.059 0.000 0.993 45 G CA 0.834 45.910 45.100 -0.040 0.000 0.701 45 G HN 0.181 nan 8.290 nan 0.000 0.524 46 K N -0.370 119.953 120.400 -0.129 0.000 2.148 46 K HA 0.099 4.422 4.320 0.005 0.000 0.204 46 K C 1.682 178.162 176.600 -0.200 0.000 1.050 46 K CA 1.628 57.809 56.287 -0.177 0.000 0.942 46 K CB -0.068 32.190 32.500 -0.403 0.000 0.724 46 K HN 0.879 nan 8.250 nan 0.000 0.446 47 I N -3.167 117.254 120.570 -0.247 0.000 3.108 47 I HA 0.437 4.610 4.170 0.005 0.000 0.312 47 I C -0.808 175.268 176.117 -0.069 0.000 1.095 47 I CA -0.940 60.217 61.300 -0.238 0.000 1.000 47 I CB 2.518 40.239 38.000 -0.464 0.000 1.229 47 I HN -0.316 nan 8.210 nan 0.000 0.454 48 S N 1.168 116.893 115.700 0.041 0.000 2.541 48 S HA 0.441 4.914 4.470 0.005 0.000 0.271 48 S C -0.902 173.771 174.600 0.121 0.000 1.133 48 S CA -1.012 57.240 58.200 0.087 0.000 0.876 48 S CB 2.015 65.228 63.200 0.020 0.000 1.105 48 S HN 0.525 nan 8.310 nan 0.000 0.470 49 K N 1.623 122.021 120.400 -0.003 0.000 2.276 49 K HA 0.431 4.754 4.320 0.005 0.000 0.259 49 K C -0.009 176.494 176.600 -0.162 0.000 1.001 49 K CA -0.072 56.069 56.287 -0.242 0.000 0.927 49 K CB 0.247 32.569 32.500 -0.297 0.000 0.969 49 K HN 0.623 nan 8.250 nan 0.000 0.490 50 I N -2.775 117.670 120.570 -0.208 0.000 3.067 50 I HA 0.598 4.771 4.170 0.005 0.000 0.312 50 I C 0.185 176.217 176.117 -0.141 0.000 1.073 50 I CA -1.194 60.021 61.300 -0.142 0.000 1.016 50 I CB 1.910 39.836 38.000 -0.122 0.000 1.227 50 I HN 0.528 nan 8.210 nan 0.000 0.456 51 G N 0.792 109.527 108.800 -0.108 0.000 2.521 51 G HA2 0.555 4.518 3.960 0.005 0.000 0.323 51 G HA3 0.555 4.518 3.960 0.005 0.000 0.323 51 G C -1.869 172.970 174.900 -0.101 0.000 1.211 51 G CA -1.456 43.584 45.100 -0.101 0.000 0.979 51 G HN 0.591 nan 8.290 nan 0.000 0.490 52 P HA -0.073 nan 4.420 nan 0.000 0.228 52 P C 1.118 178.359 177.300 -0.098 0.000 1.151 52 P CA 0.762 63.806 63.100 -0.094 0.000 0.770 52 P CB 0.300 31.951 31.700 -0.082 0.000 0.786 53 E N -0.308 119.837 120.200 -0.091 0.000 2.516 53 E HA -0.079 4.274 4.350 0.005 0.000 0.199 53 E C 0.155 176.683 176.600 -0.120 0.000 1.069 53 E CA 0.227 56.571 56.400 -0.094 0.000 0.876 53 E CB -0.706 28.950 29.700 -0.073 0.000 0.843 53 E HN 0.136 nan 8.360 nan 0.000 0.530 54 N N 1.838 120.463 118.700 -0.126 0.000 2.444 54 N HA 0.145 4.888 4.740 0.005 0.000 0.262 54 N C -1.931 173.458 175.510 -0.203 0.000 0.974 54 N CA -1.922 51.038 53.050 -0.149 0.000 0.933 54 N CB 1.921 40.363 38.487 -0.075 0.000 1.137 54 N HN -0.118 nan 8.380 nan 0.000 0.498 55 P HA 0.120 nan 4.420 nan 0.000 0.264 55 P C -0.404 176.727 177.300 -0.283 0.000 1.259 55 P CA 0.145 63.033 63.100 -0.353 0.000 0.841 55 P CB 0.349 31.787 31.700 -0.436 0.000 1.232 56 Y N 1.025 121.335 120.300 0.016 0.000 2.314 56 Y HA 0.417 4.969 4.550 0.004 0.000 0.334 56 Y C 1.195 177.128 175.900 0.055 0.000 1.266 56 Y CA -0.181 57.951 58.100 0.054 0.000 1.391 56 Y CB 0.281 38.797 38.460 0.093 0.000 1.306 56 Y HN -0.068 nan 8.280 nan 0.000 0.558 57 N N -0.458 118.407 118.700 0.275 0.000 2.446 57 N HA 0.332 5.074 4.740 0.005 0.000 0.272 57 N C -1.945 173.679 175.510 0.189 0.000 1.127 57 N CA -0.335 52.829 53.050 0.191 0.000 0.896 57 N CB 1.941 40.498 38.487 0.117 0.000 1.658 57 N HN 0.646 nan 8.380 nan 0.000 0.483 58 T N 2.436 117.102 114.554 0.186 0.000 2.886 58 T HA 0.507 4.859 4.350 0.005 0.000 0.292 58 T C -2.834 171.898 174.700 0.052 0.000 1.012 58 T CA -0.994 61.183 62.100 0.128 0.000 0.982 58 T CB 2.218 71.160 68.868 0.124 0.000 1.018 58 T HN 0.313 nan 8.240 nan 0.000 0.451 59 P HA 0.354 nan 4.420 nan 0.000 0.280 59 P C -0.830 176.234 177.300 -0.394 0.000 1.244 59 P CA -0.529 62.475 63.100 -0.160 0.000 0.784 59 P CB 0.573 32.273 31.700 -0.000 0.000 0.913 60 V N 0.790 120.358 119.914 -0.577 0.000 2.715 60 V HA 0.711 4.834 4.120 0.005 0.000 0.310 60 V C -0.590 174.951 176.094 -0.922 0.000 1.054 60 V CA -0.732 61.225 62.300 -0.572 0.000 0.928 60 V CB 1.340 32.957 31.823 -0.343 0.000 1.007 60 V HN 0.312 nan 8.190 nan 0.000 0.437 61 F N 0.456 120.339 119.950 -0.111 0.000 2.692 61 F HA 0.913 5.442 4.527 0.004 0.000 0.320 61 F C 0.215 175.921 175.800 -0.157 0.000 1.123 61 F CA -0.607 57.301 58.000 -0.154 0.000 0.961 61 F CB 2.162 41.020 39.000 -0.236 0.000 1.383 61 F HN 0.845 nan 8.300 nan 0.000 0.483 62 A N 1.803 124.637 122.820 0.023 0.000 2.356 62 A HA 0.893 5.216 4.320 0.005 0.000 0.310 62 A C -1.018 176.625 177.584 0.098 0.000 1.075 62 A CA -0.578 51.447 52.037 -0.020 0.000 0.746 62 A CB 0.903 19.728 19.000 -0.292 0.000 1.221 62 A HN 0.725 nan 8.150 nan 0.000 0.443 63 I N -0.692 120.020 120.570 0.236 0.000 3.042 63 I HA 0.718 4.891 4.170 0.005 0.000 0.310 63 I C -0.418 175.873 176.117 0.289 0.000 1.117 63 I CA -1.267 60.170 61.300 0.229 0.000 1.003 63 I CB 2.329 40.401 38.000 0.120 0.000 1.228 63 I HN 0.710 nan 8.210 nan 0.000 0.443 64 K N 2.135 122.571 120.400 0.060 0.000 2.110 64 K HA 0.510 4.832 4.320 0.005 0.000 0.263 64 K C -0.994 175.497 176.600 -0.181 0.000 0.975 64 K CA -0.799 55.371 56.287 -0.196 0.000 0.895 64 K CB 1.630 33.910 32.500 -0.367 0.000 1.060 64 K HN 0.550 nan 8.250 nan 0.000 0.448 65 K N 1.773 122.044 120.400 -0.215 0.000 2.205 65 K HA 0.110 4.433 4.320 0.005 0.000 0.279 65 K C -0.519 175.942 176.600 -0.232 0.000 1.027 65 K CA -0.888 55.274 56.287 -0.208 0.000 0.932 65 K CB 1.088 33.490 32.500 -0.164 0.000 1.032 65 K HN 0.367 nan 8.250 nan 0.000 0.466 66 K N 2.538 122.780 120.400 -0.262 0.000 2.339 66 K HA -0.036 4.287 4.320 0.005 0.000 0.286 66 K C -0.805 175.682 176.600 -0.188 0.000 1.050 66 K CA 0.281 56.426 56.287 -0.237 0.000 0.956 66 K CB 0.090 32.421 32.500 -0.281 0.000 0.990 66 K HN 0.629 nan 8.250 nan 0.000 0.475 67 D N 1.833 122.133 120.400 -0.167 0.000 2.956 67 D HA -0.192 4.451 4.640 0.005 0.000 0.240 67 D C -1.688 174.543 176.300 -0.115 0.000 1.141 67 D CA 1.486 55.408 54.000 -0.129 0.000 0.820 67 D CB -0.965 39.767 40.800 -0.115 0.000 0.988 67 D HN 0.465 nan 8.370 nan 0.000 0.417 68 S N 0.038 115.656 115.700 -0.137 0.000 2.604 68 S HA 0.393 4.866 4.470 0.005 0.000 0.296 68 S C 0.132 174.625 174.600 -0.179 0.000 1.097 68 S CA 0.016 58.136 58.200 -0.134 0.000 0.883 68 S CB 1.495 64.617 63.200 -0.130 0.000 1.081 68 S HN 0.187 nan 8.310 nan 0.000 0.448 69 T N 2.774 117.229 114.554 -0.165 0.000 3.163 69 T HA 0.283 4.636 4.350 0.005 0.000 0.252 69 T C -0.051 174.488 174.700 -0.269 0.000 1.056 69 T CA 0.242 62.213 62.100 -0.214 0.000 0.947 69 T CB -0.350 68.434 68.868 -0.140 0.000 1.016 69 T HN 0.299 nan 8.240 nan 0.000 0.554 70 K N 0.675 120.942 120.400 -0.222 0.000 2.123 70 K HA 0.369 4.692 4.320 0.005 0.000 0.248 70 K C -0.853 175.625 176.600 -0.202 0.000 0.969 70 K CA -0.589 55.603 56.287 -0.158 0.000 0.882 70 K CB 0.964 33.437 32.500 -0.045 0.000 1.080 70 K HN 0.280 nan 8.250 nan 0.000 0.441 71 W N 1.139 122.417 121.300 -0.036 0.000 2.438 71 W HA 0.400 5.063 4.660 0.004 0.000 0.324 71 W C 0.809 177.308 176.519 -0.033 0.000 1.119 71 W CA -0.548 56.773 57.345 -0.039 0.000 1.221 71 W CB 0.908 30.348 29.460 -0.034 0.000 1.253 71 W HN 0.167 nan 8.180 nan 0.000 0.555 72 R N 2.524 123.174 120.500 0.249 0.000 2.460 72 R HA 0.294 4.637 4.340 0.005 0.000 0.303 72 R C -0.400 175.980 176.300 0.134 0.000 0.968 72 R CA -1.015 55.169 56.100 0.140 0.000 0.889 72 R CB 1.433 31.774 30.300 0.069 0.000 1.123 72 R HN 0.451 nan 8.270 nan 0.000 0.455 73 K N 3.778 124.233 120.400 0.091 0.000 2.234 73 K HA 0.219 4.542 4.320 0.005 0.000 0.282 73 K C -1.269 175.361 176.600 0.050 0.000 1.039 73 K CA -0.471 55.836 56.287 0.032 0.000 0.928 73 K CB 0.777 33.266 32.500 -0.018 0.000 1.039 73 K HN 0.299 nan 8.250 nan 0.000 0.470 74 L N 5.453 126.702 121.223 0.042 0.000 2.372 74 L HA 0.348 4.691 4.340 0.005 0.000 0.274 74 L C -1.550 175.339 176.870 0.032 0.000 0.988 74 L CA -0.588 54.307 54.840 0.092 0.000 0.833 74 L CB 1.827 43.984 42.059 0.164 0.000 1.236 74 L HN 0.386 nan 8.230 nan 0.000 0.410 75 V N 3.821 123.684 119.914 -0.085 0.000 2.370 75 V HA 0.257 4.379 4.120 0.005 0.000 0.279 75 V C -0.117 175.833 176.094 -0.239 0.000 1.029 75 V CA -0.567 61.515 62.300 -0.363 0.000 0.870 75 V CB 1.343 32.657 31.823 -0.849 0.000 0.984 75 V HN 0.697 nan 8.190 nan 0.000 0.451 76 D N 4.130 124.486 120.400 -0.073 0.000 2.545 76 D HA 0.111 4.754 4.640 0.005 0.000 0.227 76 D C 0.568 176.894 176.300 0.044 0.000 1.150 76 D CA -0.022 54.040 54.000 0.103 0.000 1.046 76 D CB -0.315 40.673 40.800 0.314 0.000 1.098 76 D HN 0.503 nan 8.370 nan 0.000 0.502 77 F N 1.226 121.267 119.950 0.152 0.000 2.716 77 F HA 0.142 4.672 4.527 0.005 0.000 0.301 77 F C 2.155 178.035 175.800 0.133 0.000 1.210 77 F CA -0.400 57.690 58.000 0.150 0.000 1.422 77 F CB 0.195 39.306 39.000 0.184 0.000 1.073 77 F HN 0.152 nan 8.300 nan 0.000 0.525 78 R N 0.289 120.929 120.500 0.234 0.000 2.083 78 R HA -0.217 4.126 4.340 0.005 0.000 0.237 78 R C 2.089 178.462 176.300 0.120 0.000 1.137 78 R CA 1.731 57.908 56.100 0.128 0.000 0.951 78 R CB -0.233 30.065 30.300 -0.003 0.000 0.851 78 R HN 0.164 nan 8.270 nan 0.000 0.434 79 E N 0.670 120.946 120.200 0.127 0.000 2.106 79 E HA -0.141 4.211 4.350 0.005 0.000 0.192 79 E C 1.709 178.383 176.600 0.123 0.000 0.984 79 E CA 0.683 57.144 56.400 0.102 0.000 0.806 79 E CB -0.147 29.613 29.700 0.099 0.000 0.750 79 E HN 0.101 nan 8.360 nan 0.000 0.458 80 L N 0.941 122.287 121.223 0.206 0.000 2.017 80 L HA -0.151 4.192 4.340 0.005 0.000 0.208 80 L C 1.562 178.571 176.870 0.233 0.000 1.073 80 L CA 1.828 56.795 54.840 0.212 0.000 0.745 80 L CB -0.827 41.420 42.059 0.313 0.000 0.894 80 L HN 0.117 nan 8.230 nan 0.000 0.432 81 N N 0.011 118.863 118.700 0.254 0.000 2.149 81 N HA -0.213 4.530 4.740 0.005 0.000 0.188 81 N C 1.790 177.348 175.510 0.081 0.000 1.019 81 N CA 1.340 54.489 53.050 0.165 0.000 0.857 81 N CB -0.257 38.299 38.487 0.115 0.000 0.997 81 N HN 0.456 nan 8.380 nan 0.000 0.426 82 K N 0.697 121.137 120.400 0.067 0.000 2.097 82 K HA 0.003 4.325 4.320 0.005 0.000 0.206 82 K C 1.522 178.121 176.600 -0.001 0.000 1.049 82 K CA 0.873 57.172 56.287 0.020 0.000 0.933 82 K CB 0.047 32.557 32.500 0.016 0.000 0.717 82 K HN 0.268 nan 8.250 nan 0.000 0.442 83 R N 0.130 120.636 120.500 0.010 0.000 2.317 83 R HA 0.082 4.425 4.340 0.005 0.000 0.208 83 R C 0.233 176.522 176.300 -0.019 0.000 0.914 83 R CA 0.209 56.289 56.100 -0.033 0.000 1.060 83 R CB 0.293 30.547 30.300 -0.076 0.000 1.015 83 R HN -0.064 nan 8.270 nan 0.000 0.498 84 T N 2.936 117.522 114.554 0.053 0.000 2.856 84 T HA 0.053 4.406 4.350 0.005 0.000 0.292 84 T C 0.126 174.764 174.700 -0.104 0.000 0.980 84 T CA -0.459 61.704 62.100 0.104 0.000 1.091 84 T CB 1.280 70.316 68.868 0.280 0.000 0.936 84 T HN 0.263 nan 8.240 nan 0.000 0.503 85 Q N 2.626 122.298 119.800 -0.213 0.000 2.369 85 Q HA 0.051 4.394 4.340 0.005 0.000 0.295 85 Q C -0.710 174.868 176.000 -0.704 0.000 1.075 85 Q CA -0.034 55.502 55.803 -0.445 0.000 0.941 85 Q CB 0.148 28.583 28.738 -0.504 0.000 1.260 85 Q HN 0.516 nan 8.270 nan 0.000 0.417 86 D N 1.029 121.017 120.400 -0.687 0.000 2.393 86 D HA 0.234 4.877 4.640 0.005 0.000 0.246 86 D C -1.037 174.700 176.300 -0.939 0.000 1.275 86 D CA 0.100 53.710 54.000 -0.650 0.000 0.979 86 D CB 0.361 40.753 40.800 -0.679 0.000 1.101 86 D HN 0.430 nan 8.370 nan 0.000 0.505 87 F N 0.395 120.112 119.950 -0.387 0.000 2.403 87 F HA 0.381 4.911 4.527 0.004 0.000 0.355 87 F C -0.442 175.374 175.800 0.026 0.000 1.119 87 F CA -0.734 57.135 58.000 -0.219 0.000 1.007 87 F CB 0.788 39.690 39.000 -0.163 0.000 1.194 87 F HN 0.157 nan 8.300 nan 0.000 0.443 93 G N 1.693 110.543 108.800 0.084 0.000 2.533 93 G HA2 0.698 4.661 3.960 0.005 0.000 0.304 93 G HA3 0.698 4.661 3.960 0.005 0.000 0.304 93 G C -1.426 173.534 174.900 0.100 0.000 1.263 93 G CA -0.593 44.565 45.100 0.098 0.000 0.964 93 G HN 0.444 nan 8.290 nan 0.000 0.479 94 I N 1.982 122.624 120.570 0.121 0.000 2.395 94 I HA 0.399 4.572 4.170 0.005 0.000 0.282 94 I C -1.820 174.425 176.117 0.213 0.000 1.107 94 I CA -2.617 58.770 61.300 0.145 0.000 1.210 94 I CB 0.027 38.112 38.000 0.141 0.000 1.456 94 I HN 0.156 nan 8.210 nan 0.000 0.504 95 P HA -0.080 nan 4.420 nan 0.000 0.272 95 P C -0.866 176.525 177.300 0.151 0.000 1.225 95 P CA 0.237 63.438 63.100 0.169 0.000 0.800 95 P CB 0.234 32.001 31.700 0.112 0.000 0.894 96 H N 1.926 120.990 119.070 -0.011 0.000 2.944 96 H HA 0.171 4.730 4.556 0.005 0.000 0.278 96 H C -1.775 173.434 175.328 -0.197 0.000 1.083 96 H CA -1.847 54.071 56.048 -0.217 0.000 1.479 96 H CB -0.360 29.296 29.762 -0.177 0.000 1.486 96 H HN 0.179 nan 8.280 nan 0.000 0.493 97 P HA 0.084 nan 4.420 nan 0.000 0.273 97 P C 0.307 177.256 177.300 -0.586 0.000 1.319 97 P CA -0.115 62.720 63.100 -0.442 0.000 0.885 97 P CB 0.845 32.370 31.700 -0.291 0.000 1.015 98 A N 4.223 126.817 122.820 -0.376 0.000 2.076 98 A HA -0.101 4.222 4.320 0.005 0.000 0.220 98 A C 2.229 179.671 177.584 -0.237 0.000 1.160 98 A CA 1.764 53.635 52.037 -0.278 0.000 0.653 98 A CB -1.274 17.655 19.000 -0.118 0.000 0.801 98 A HN 0.554 nan 8.150 nan 0.000 0.455 99 G N -0.786 107.889 108.800 -0.207 0.000 2.559 99 G HA2 -0.021 3.942 3.960 0.005 0.000 0.216 99 G HA3 -0.021 3.942 3.960 0.005 0.000 0.216 99 G C 1.309 176.109 174.900 -0.167 0.000 1.126 99 G CA 0.949 45.958 45.100 -0.152 0.000 0.778 99 G HN 0.424 nan 8.290 nan 0.000 0.543 100 L N 1.536 122.619 121.223 -0.233 0.000 2.005 100 L HA 0.008 4.350 4.340 0.005 0.000 0.207 100 L C 2.992 179.732 176.870 -0.217 0.000 1.072 100 L CA 2.148 56.868 54.840 -0.200 0.000 0.744 100 L CB -0.480 41.434 42.059 -0.241 0.000 0.895 100 L HN 0.336 nan 8.230 nan 0.000 0.433 101 K N -0.424 119.831 120.400 -0.242 0.000 2.113 101 K HA -0.250 4.072 4.320 0.005 0.000 0.208 101 K C 1.882 178.306 176.600 -0.293 0.000 1.047 101 K CA 1.797 57.923 56.287 -0.268 0.000 0.928 101 K CB -0.590 31.781 32.500 -0.216 0.000 0.716 101 K HN 0.389 nan 8.250 nan 0.000 0.446 102 K N 1.082 121.355 120.400 -0.212 0.000 2.103 102 K HA 0.022 4.345 4.320 0.005 0.000 0.204 102 K C 0.564 177.053 176.600 -0.184 0.000 1.052 102 K CA 0.368 56.548 56.287 -0.178 0.000 0.945 102 K CB -0.025 32.401 32.500 -0.123 0.000 0.722 102 K HN 0.048 nan 8.250 nan 0.000 0.443 103 K N 1.922 122.221 120.400 -0.168 0.000 2.611 103 K HA -0.134 4.189 4.320 0.005 0.000 0.280 103 K C 0.948 177.443 176.600 -0.175 0.000 0.964 103 K CA 0.787 56.992 56.287 -0.136 0.000 1.029 103 K CB 0.333 32.772 32.500 -0.102 0.000 0.862 103 K HN 0.139 nan 8.250 nan 0.000 0.501 104 K N 0.802 121.127 120.400 -0.125 0.000 2.021 104 K HA -0.014 4.309 4.320 0.005 0.000 0.205 104 K C 0.614 177.156 176.600 -0.096 0.000 1.047 104 K CA 0.929 57.147 56.287 -0.114 0.000 0.943 104 K CB 0.084 32.538 32.500 -0.075 0.000 0.725 104 K HN 0.335 nan 8.250 nan 0.000 0.439 105 S N -0.452 115.159 115.700 -0.149 0.000 2.503 105 S HA 0.665 5.138 4.470 0.005 0.000 0.301 105 S C -1.244 173.180 174.600 -0.292 0.000 1.087 105 S CA -0.893 57.120 58.200 -0.312 0.000 1.042 105 S CB 1.998 64.836 63.200 -0.602 0.000 1.043 105 S HN 0.322 nan 8.310 nan 0.000 0.489 106 A N 2.214 124.884 122.820 -0.251 0.000 2.459 106 A HA 0.763 5.085 4.320 0.005 0.000 0.296 106 A C -0.603 177.031 177.584 0.084 0.000 1.039 106 A CA -0.638 51.413 52.037 0.023 0.000 0.698 106 A CB 1.457 20.492 19.000 0.058 0.000 1.261 106 A HN 0.583 nan 8.150 nan 0.000 0.405 107 T N 1.245 115.932 114.554 0.222 0.000 2.887 107 T HA 0.611 4.964 4.350 0.005 0.000 0.288 107 T C -0.535 174.229 174.700 0.107 0.000 1.021 107 T CA -0.415 61.750 62.100 0.107 0.000 1.000 107 T CB 1.589 70.476 68.868 0.031 0.000 1.034 107 T HN 0.589 nan 8.240 nan 0.000 0.467 108 V N 3.582 123.531 119.914 0.058 0.000 2.435 108 V HA 0.579 4.702 4.120 0.005 0.000 0.290 108 V C -0.914 175.219 176.094 0.065 0.000 1.030 108 V CA -0.820 61.453 62.300 -0.045 0.000 0.881 108 V CB 1.345 33.116 31.823 -0.087 0.000 0.983 108 V HN 0.579 nan 8.190 nan 0.000 0.445 109 L N 3.327 124.548 121.223 -0.004 0.000 2.362 109 L HA 0.522 4.865 4.340 0.005 0.000 0.275 109 L C -0.321 176.506 176.870 -0.072 0.000 0.998 109 L CA -0.296 54.563 54.840 0.033 0.000 0.820 109 L CB 1.705 43.781 42.059 0.028 0.000 1.270 109 L HN 0.615 nan 8.230 nan 0.000 0.415 110 D N 1.589 121.939 120.400 -0.083 0.000 2.336 110 D HA 0.271 4.914 4.640 0.005 0.000 0.249 110 D C 0.497 176.702 176.300 -0.158 0.000 1.213 110 D CA -0.025 53.905 54.000 -0.117 0.000 0.870 110 D CB 1.162 41.891 40.800 -0.118 0.000 1.076 110 D HN 0.305 nan 8.370 nan 0.000 0.483 111 V N 1.902 121.692 119.914 -0.206 0.000 3.176 111 V HA 0.436 4.558 4.120 0.005 0.000 0.332 111 V C 1.682 177.459 176.094 -0.529 0.000 1.414 111 V CA 0.219 62.330 62.300 -0.316 0.000 1.133 111 V CB 0.381 32.022 31.823 -0.303 0.000 1.088 111 V HN 0.462 nan 8.190 nan 0.000 0.473 112 G N 0.671 109.224 108.800 -0.412 0.000 2.462 112 G HA2 -0.202 3.761 3.960 0.005 0.000 0.220 112 G HA3 -0.202 3.761 3.960 0.005 0.000 0.220 112 G C 1.001 175.447 174.900 -0.758 0.000 1.121 112 G CA 1.127 45.925 45.100 -0.503 0.000 0.758 112 G HN 0.533 nan 8.290 nan 0.000 0.559 113 D N 0.871 120.941 120.400 -0.551 0.000 2.351 113 D HA 0.003 4.646 4.640 0.005 0.000 0.216 113 D C 2.590 178.629 176.300 -0.436 0.000 0.968 113 D CA 0.843 54.572 54.000 -0.452 0.000 0.899 113 D CB -0.059 40.641 40.800 -0.166 0.000 0.907 113 D HN 0.368 nan 8.370 nan 0.000 0.514 114 A N 0.427 122.850 122.820 -0.663 0.000 1.873 114 A HA -0.190 4.133 4.320 0.005 0.000 0.215 114 A C 1.742 178.966 177.584 -0.600 0.000 1.186 114 A CA 0.833 52.466 52.037 -0.672 0.000 0.616 114 A CB -0.897 17.425 19.000 -1.131 0.000 0.823 114 A HN 0.158 nan 8.150 nan 0.000 0.442 115 Y N -0.770 119.162 120.300 -0.613 0.000 2.298 115 Y HA -0.166 4.387 4.550 0.004 0.000 0.287 115 Y C 1.500 177.427 175.900 0.046 0.000 1.164 115 Y CA 0.395 58.285 58.100 -0.350 0.000 1.229 115 Y CB -0.963 37.275 38.460 -0.371 0.000 0.977 115 Y HN 0.327 nan 8.280 nan 0.000 0.538 116 F N -0.219 119.816 119.950 0.141 0.000 2.772 116 F HA 0.023 4.553 4.527 0.004 0.000 0.302 116 F C 1.656 177.536 175.800 0.133 0.000 1.225 116 F CA 0.182 58.271 58.000 0.149 0.000 1.429 116 F CB -1.224 37.845 39.000 0.115 0.000 1.104 116 F HN 0.072 nan 8.300 nan 0.000 0.550 117 S N -2.533 113.360 115.700 0.322 0.000 2.666 117 S HA 0.342 4.815 4.470 0.005 0.000 0.239 117 S C 0.004 174.760 174.600 0.259 0.000 1.031 117 S CA -0.247 58.108 58.200 0.257 0.000 1.015 117 S CB -0.121 63.221 63.200 0.238 0.000 0.981 117 S HN -0.123 nan 8.310 nan 0.000 0.547 118 V N 4.454 124.547 119.914 0.299 0.000 2.495 118 V HA 0.558 4.680 4.120 0.005 0.000 0.298 118 V C -2.480 173.751 176.094 0.229 0.000 1.031 118 V CA -2.195 60.264 62.300 0.265 0.000 0.871 118 V CB 1.969 33.991 31.823 0.332 0.000 0.988 118 V HN 0.190 nan 8.190 nan 0.000 0.432 119 P HA 0.257 nan 4.420 nan 0.000 0.274 119 P C -0.956 176.430 177.300 0.145 0.000 1.231 119 P CA -0.398 62.792 63.100 0.150 0.000 0.790 119 P CB 1.748 33.518 31.700 0.116 0.000 0.951 120 L N 2.214 123.517 121.223 0.133 0.000 2.295 120 L HA 0.383 4.725 4.340 0.005 0.000 0.285 120 L C -0.022 176.908 176.870 0.101 0.000 1.035 120 L CA -0.536 54.368 54.840 0.106 0.000 0.806 120 L CB 0.510 42.617 42.059 0.079 0.000 1.214 120 L HN 0.268 nan 8.230 nan 0.000 0.426 121 D N 3.017 123.477 120.400 0.099 0.000 2.662 121 D HA -0.115 4.528 4.640 0.005 0.000 0.233 121 D C 0.954 177.328 176.300 0.123 0.000 1.129 121 D CA 0.856 54.923 54.000 0.111 0.000 0.851 121 D CB 0.743 41.616 40.800 0.123 0.000 1.152 121 D HN 0.746 nan 8.370 nan 0.000 0.507 122 E N 2.514 122.769 120.200 0.092 0.000 2.233 122 E HA -0.218 4.135 4.350 0.005 0.000 0.199 122 E C 0.800 177.436 176.600 0.061 0.000 1.004 122 E CA 1.158 57.600 56.400 0.070 0.000 0.819 122 E CB 0.124 29.854 29.700 0.051 0.000 0.738 122 E HN 0.623 nan 8.360 nan 0.000 0.478 123 D N -0.852 119.603 120.400 0.092 0.000 2.355 123 D HA -0.045 4.598 4.640 0.005 0.000 0.218 123 D C 1.147 177.494 176.300 0.079 0.000 1.004 123 D CA 0.343 54.386 54.000 0.072 0.000 0.880 123 D CB 0.154 41.014 40.800 0.100 0.000 0.911 123 D HN 0.136 nan 8.370 nan 0.000 0.528 124 F N 1.597 121.535 119.950 -0.019 0.000 2.505 124 F HA 0.122 4.651 4.527 0.005 0.000 0.289 124 F C 2.197 177.916 175.800 -0.136 0.000 1.101 124 F CA 0.154 58.158 58.000 0.005 0.000 1.446 124 F CB 0.223 39.242 39.000 0.032 0.000 1.123 124 F HN -0.305 nan 8.300 nan 0.000 0.564 125 R N 1.198 121.719 120.500 0.036 0.000 2.165 125 R HA -0.288 4.055 4.340 0.005 0.000 0.254 125 R C 2.210 178.431 176.300 -0.133 0.000 1.153 125 R CA 2.399 58.490 56.100 -0.013 0.000 0.971 125 R CB -0.760 29.558 30.300 0.029 0.000 0.878 125 R HN 0.415 nan 8.270 nan 0.000 0.449 126 K N -0.279 119.945 120.400 -0.295 0.000 2.113 126 K HA -0.199 4.124 4.320 0.005 0.000 0.208 126 K C 1.489 177.916 176.600 -0.289 0.000 1.047 126 K CA 1.802 57.915 56.287 -0.290 0.000 0.928 126 K CB -0.479 31.815 32.500 -0.343 0.000 0.716 126 K HN 0.221 nan 8.250 nan 0.000 0.446 127 Y N 2.644 122.726 120.300 -0.363 0.000 2.497 127 Y HA -0.080 4.472 4.550 0.004 0.000 0.292 127 Y C 2.295 178.062 175.900 -0.221 0.000 1.137 127 Y CA 1.220 58.997 58.100 -0.539 0.000 1.285 127 Y CB -0.744 37.135 38.460 -0.969 0.000 0.991 127 Y HN 0.347 nan 8.280 nan 0.000 0.556 128 T N -2.285 112.292 114.554 0.037 0.000 3.188 128 T HA 0.487 4.840 4.350 0.005 0.000 0.250 128 T C 0.788 175.770 174.700 0.471 0.000 1.077 128 T CA -0.014 62.274 62.100 0.312 0.000 0.967 128 T CB -0.705 68.339 68.868 0.293 0.000 1.006 128 T HN 0.206 nan 8.240 nan 0.000 0.552 129 A N 1.761 124.755 122.820 0.289 0.000 2.511 129 A HA 0.554 4.877 4.320 0.005 0.000 0.242 129 A C -0.056 177.713 177.584 0.308 0.000 1.069 129 A CA -0.489 51.678 52.037 0.216 0.000 0.763 129 A CB -0.451 18.632 19.000 0.139 0.000 1.001 129 A HN 0.806 nan 8.150 nan 0.000 0.498 130 F N -0.578 119.446 119.950 0.123 0.000 2.664 130 F HA 0.857 5.386 4.527 0.004 0.000 0.317 130 F C -0.381 175.446 175.800 0.045 0.000 1.108 130 F CA -0.790 57.244 58.000 0.057 0.000 0.957 130 F CB 1.409 40.419 39.000 0.017 0.000 1.365 130 F HN 0.382 nan 8.300 nan 0.000 0.475 131 T N 2.106 116.746 114.554 0.143 0.000 2.912 131 T HA 0.545 4.897 4.350 0.005 0.000 0.299 131 T C -0.777 173.970 174.700 0.079 0.000 1.052 131 T CA -0.482 61.616 62.100 -0.003 0.000 0.996 131 T CB 1.821 70.669 68.868 -0.033 0.000 1.070 131 T HN 0.613 nan 8.240 nan 0.000 0.465 132 I N 5.116 125.708 120.570 0.038 0.000 2.297 132 I HA 0.267 4.440 4.170 0.005 0.000 0.291 132 I C -1.808 174.292 176.117 -0.028 0.000 1.033 132 I CA -2.283 59.042 61.300 0.040 0.000 1.253 132 I CB 1.356 39.400 38.000 0.072 0.000 1.396 132 I HN 0.325 nan 8.210 nan 0.000 0.476 133 P HA 0.027 nan 4.420 nan 0.000 0.271 133 P C -0.577 176.685 177.300 -0.063 0.000 1.233 133 P CA -0.265 62.799 63.100 -0.060 0.000 0.789 133 P CB 1.118 32.778 31.700 -0.066 0.000 0.951 134 S N 1.010 116.670 115.700 -0.066 0.000 2.482 134 S HA 0.431 4.904 4.470 0.005 0.000 0.303 134 S C 0.008 174.570 174.600 -0.065 0.000 1.091 134 S CA -0.986 57.176 58.200 -0.064 0.000 1.057 134 S CB 0.185 63.346 63.200 -0.064 0.000 1.031 134 S HN 0.262 nan 8.310 nan 0.000 0.485 135 I N 4.215 124.749 120.570 -0.060 0.000 2.598 135 I HA 0.058 4.230 4.170 0.005 0.000 0.284 135 I C 1.074 177.158 176.117 -0.055 0.000 1.140 135 I CA 0.284 61.549 61.300 -0.058 0.000 1.420 135 I CB -0.165 37.804 38.000 -0.052 0.000 1.387 135 I HN 0.998 nan 8.210 nan 0.000 0.553 136 N N 5.687 124.353 118.700 -0.058 0.000 2.714 136 N HA -0.277 4.465 4.740 0.005 0.000 0.250 136 N C 0.204 175.681 175.510 -0.054 0.000 1.117 136 N CA 1.122 54.139 53.050 -0.054 0.000 0.719 136 N CB -0.969 37.492 38.487 -0.045 0.000 1.081 136 N HN 0.826 nan 8.380 nan 0.000 0.557 137 N N -1.300 117.364 118.700 -0.059 0.000 2.693 137 N HA -0.240 4.503 4.740 0.005 0.000 0.249 137 N C -0.092 175.386 175.510 -0.052 0.000 1.119 137 N CA 1.348 54.363 53.050 -0.058 0.000 0.717 137 N CB -1.075 37.377 38.487 -0.058 0.000 1.071 137 N HN 0.738 nan 8.380 nan 0.000 0.555 138 E N -0.216 119.954 120.200 -0.050 0.000 2.482 138 E HA -0.026 4.327 4.350 0.005 0.000 0.196 138 E C 0.642 177.213 176.600 -0.048 0.000 1.047 138 E CA 0.854 57.227 56.400 -0.045 0.000 0.869 138 E CB 0.214 29.890 29.700 -0.041 0.000 0.836 138 E HN 0.576 nan 8.360 nan 0.000 0.520 139 T N -3.552 110.969 114.554 -0.054 0.000 2.923 139 T HA 0.242 4.595 4.350 0.005 0.000 0.311 139 T C -2.409 172.250 174.700 -0.068 0.000 1.183 139 T CA -1.884 60.180 62.100 -0.060 0.000 1.020 139 T CB 1.716 70.547 68.868 -0.060 0.000 1.165 139 T HN -0.343 nan 8.240 nan 0.000 0.482 140 P HA 0.053 nan 4.420 nan 0.000 0.220 140 P C 0.818 178.063 177.300 -0.092 0.000 1.155 140 P CA 2.216 65.266 63.100 -0.083 0.000 0.880 140 P CB -0.432 31.213 31.700 -0.091 0.000 0.790 141 G N -1.142 107.598 108.800 -0.099 0.000 3.355 141 G HA2 -0.065 3.897 3.960 0.005 0.000 0.686 141 G HA3 -0.065 3.897 3.960 0.005 0.000 0.686 141 G C -0.751 174.059 174.900 -0.149 0.000 1.097 141 G CA -0.975 44.063 45.100 -0.105 0.000 0.881 141 G HN 0.081 nan 8.290 nan 0.000 0.550 142 I N 3.220 123.691 120.570 -0.165 0.000 2.517 142 I HA 0.314 4.486 4.170 0.005 0.000 0.285 142 I C 1.103 176.991 176.117 -0.382 0.000 1.106 142 I CA 0.079 61.205 61.300 -0.291 0.000 1.402 142 I CB 0.506 38.348 38.000 -0.263 0.000 1.399 142 I HN 0.365 nan 8.210 nan 0.000 0.535 143 R N 6.207 126.412 120.500 -0.492 0.000 2.460 143 R HA 0.611 4.954 4.340 0.005 0.000 0.303 143 R C -1.225 174.673 176.300 -0.670 0.000 0.968 143 R CA -0.813 55.010 56.100 -0.463 0.000 0.889 143 R CB 1.685 31.811 30.300 -0.291 0.000 1.123 143 R HN 0.452 nan 8.270 nan 0.000 0.455 144 Y N -0.039 119.918 120.300 -0.572 0.000 2.677 144 Y HA 0.302 4.855 4.550 0.004 0.000 0.334 144 Y C -0.014 175.587 175.900 -0.498 0.000 1.154 144 Y CA -0.844 56.903 58.100 -0.589 0.000 1.070 144 Y CB 2.052 39.984 38.460 -0.880 0.000 1.294 144 Y HN 0.472 nan 8.280 nan 0.000 0.475 145 Q N -0.578 119.201 119.800 -0.036 0.000 2.534 145 Q HA 0.534 4.877 4.340 0.005 0.000 0.290 145 Q C -2.223 173.864 176.000 0.146 0.000 0.991 145 Q CA -1.104 54.765 55.803 0.109 0.000 0.783 145 Q CB 2.224 31.002 28.738 0.067 0.000 1.470 145 Q HN 0.603 nan 8.270 nan 0.000 0.406 146 Y N 0.788 121.190 120.300 0.170 0.000 2.307 146 Y HA 0.291 4.843 4.550 0.004 0.000 0.324 146 Y C 0.480 176.420 175.900 0.068 0.000 1.238 146 Y CA 0.179 58.357 58.100 0.131 0.000 1.280 146 Y CB 1.591 40.140 38.460 0.148 0.000 1.248 146 Y HN 0.809 nan 8.280 nan 0.000 0.508 147 N N -0.431 118.398 118.700 0.217 0.000 2.460 147 N HA 0.099 4.841 4.740 0.005 0.000 0.193 147 N C -0.556 175.064 175.510 0.182 0.000 1.080 147 N CA 0.114 53.251 53.050 0.145 0.000 0.869 147 N CB 0.682 39.217 38.487 0.080 0.000 1.201 147 N HN 0.344 nan 8.380 nan 0.000 0.457 148 V N -0.781 119.291 119.914 0.263 0.000 3.211 148 V HA 0.458 4.581 4.120 0.005 0.000 0.319 148 V C 0.260 176.539 176.094 0.309 0.000 1.096 148 V CA -1.281 61.196 62.300 0.294 0.000 1.029 148 V CB 0.848 32.885 31.823 0.356 0.000 1.137 148 V HN -0.033 nan 8.190 nan 0.000 0.453 149 L N 3.305 124.698 121.223 0.283 0.000 2.513 149 L HA 0.305 4.648 4.340 0.005 0.000 0.272 149 L C -1.998 174.973 176.870 0.168 0.000 1.187 149 L CA -1.084 53.861 54.840 0.174 0.000 0.895 149 L CB 0.523 42.672 42.059 0.150 0.000 1.147 149 L HN 0.577 nan 8.230 nan 0.000 0.483 150 P HA 0.144 nan 4.420 nan 0.000 0.284 150 P C -1.386 175.873 177.300 -0.069 0.000 1.258 150 P CA -0.770 62.083 63.100 -0.413 0.000 0.824 150 P CB 0.935 31.843 31.700 -1.319 0.000 1.038 151 Q N 0.573 120.477 119.800 0.172 0.000 2.297 151 Q HA 0.404 4.747 4.340 0.005 0.000 0.267 151 Q C 1.083 177.243 176.000 0.267 0.000 1.006 151 Q CA 0.421 56.330 55.803 0.176 0.000 0.896 151 Q CB 0.120 28.964 28.738 0.177 0.000 1.186 151 Q HN 0.891 nan 8.270 nan 0.000 0.392 152 G N 1.954 110.878 108.800 0.207 0.000 2.195 152 G HA2 -0.240 3.723 3.960 0.005 0.000 0.224 152 G HA3 -0.240 3.723 3.960 0.005 0.000 0.224 152 G C -0.623 174.463 174.900 0.310 0.000 0.990 152 G CA -0.289 45.008 45.100 0.328 0.000 0.639 152 G HN 0.652 nan 8.290 nan 0.000 0.514 153 W N 2.655 123.833 121.300 -0.203 0.000 2.313 153 W HA 0.611 5.274 4.660 0.004 0.000 0.328 153 W C 1.497 177.841 176.519 -0.292 0.000 1.197 153 W CA -0.656 56.443 57.345 -0.411 0.000 1.235 153 W CB 0.963 29.999 29.460 -0.707 0.000 1.158 153 W HN 0.176 nan 8.180 nan 0.000 0.578 154 K N 2.669 122.700 120.400 -0.615 0.000 2.288 154 K HA 0.031 4.354 4.320 0.005 0.000 0.201 154 K C 1.633 177.575 176.600 -1.098 0.000 1.048 154 K CA 1.527 57.421 56.287 -0.654 0.000 0.956 154 K CB -0.444 31.834 32.500 -0.369 0.000 0.746 154 K HN 0.620 nan 8.250 nan 0.000 0.461 155 G N 1.044 108.563 108.800 -2.134 0.000 2.402 155 G HA2 -0.218 3.745 3.960 0.005 0.000 0.216 155 G HA3 -0.218 3.745 3.960 0.005 0.000 0.216 155 G C 1.395 175.436 174.900 -1.431 0.000 1.162 155 G CA 0.736 44.460 45.100 -2.294 0.000 0.777 155 G HN 0.357 nan 8.290 nan 0.000 0.539 156 S N 1.871 116.964 115.700 -1.013 0.000 2.380 156 S HA -0.130 4.342 4.470 0.005 0.000 0.229 156 S C 0.029 174.186 174.600 -0.739 0.000 1.043 156 S CA 1.840 59.599 58.200 -0.735 0.000 1.038 156 S CB -0.954 61.641 63.200 -1.009 0.000 0.872 156 S HN 0.379 nan 8.310 nan 0.000 0.456 157 P HA 0.118 nan 4.420 nan 0.000 0.218 157 P C 1.481 178.651 177.300 -0.217 0.000 1.152 157 P CA 1.205 64.162 63.100 -0.238 0.000 0.826 157 P CB -0.108 31.445 31.700 -0.245 0.000 0.790 158 A N 0.083 122.599 122.820 -0.507 0.000 1.845 158 A HA -0.179 4.143 4.320 0.005 0.000 0.215 158 A C 2.182 179.544 177.584 -0.369 0.000 1.195 158 A CA 1.597 53.289 52.037 -0.574 0.000 0.616 158 A CB -1.739 16.477 19.000 -1.307 0.000 0.832 158 A HN 0.085 nan 8.150 nan 0.000 0.443 159 I N -2.100 118.229 120.570 -0.401 0.000 2.567 159 I HA -0.198 3.974 4.170 0.005 0.000 0.257 159 I C 1.967 178.092 176.117 0.013 0.000 1.184 159 I CA 1.227 62.433 61.300 -0.157 0.000 1.451 159 I CB -0.121 37.814 38.000 -0.108 0.000 1.089 159 I HN 0.431 nan 8.210 nan 0.000 0.441 160 F N 0.681 120.573 119.950 -0.096 0.000 2.695 160 F HA 0.057 4.587 4.527 0.005 0.000 0.303 160 F C 2.128 177.913 175.800 -0.026 0.000 1.091 160 F CA -0.004 58.000 58.000 0.007 0.000 1.300 160 F CB 0.025 39.129 39.000 0.175 0.000 1.071 160 F HN -0.078 nan 8.300 nan 0.000 0.578 161 Q N 0.655 120.482 119.800 0.043 0.000 2.029 161 Q HA -0.206 4.137 4.340 0.005 0.000 0.209 161 Q C 2.219 178.158 176.000 -0.102 0.000 0.999 161 Q CA 2.788 58.587 55.803 -0.007 0.000 0.857 161 Q CB -0.707 28.008 28.738 -0.039 0.000 0.926 161 Q HN 0.372 nan 8.270 nan 0.000 0.415 162 S N -0.216 115.402 115.700 -0.136 0.000 2.414 162 S HA -0.269 4.203 4.470 0.005 0.000 0.225 162 S C 1.980 176.420 174.600 -0.267 0.000 1.041 162 S CA 1.568 59.673 58.200 -0.158 0.000 1.114 162 S CB -1.235 61.885 63.200 -0.134 0.000 1.064 162 S HN 0.553 nan 8.310 nan 0.000 0.420 163 S N 0.357 115.795 115.700 -0.437 0.000 2.428 163 S HA -0.203 4.270 4.470 0.005 0.000 0.240 163 S C 1.760 175.975 174.600 -0.641 0.000 1.036 163 S CA 1.654 59.479 58.200 -0.626 0.000 1.009 163 S CB -0.361 62.230 63.200 -1.016 0.000 0.803 163 S HN 0.371 nan 8.310 nan 0.000 0.486 164 M N 1.482 120.773 119.600 -0.514 0.000 2.134 164 M HA -0.012 4.471 4.480 0.005 0.000 0.262 164 M C 2.282 178.494 176.300 -0.146 0.000 1.076 164 M CA 2.428 57.634 55.300 -0.155 0.000 1.143 164 M CB -1.319 31.365 32.600 0.140 0.000 1.346 164 M HN 0.418 nan 8.290 nan 0.000 0.421 165 T N -1.631 112.855 114.554 -0.114 0.000 2.737 165 T HA -0.183 4.170 4.350 0.005 0.000 0.269 165 T C 1.926 176.553 174.700 -0.121 0.000 1.040 165 T CA 1.626 63.678 62.100 -0.080 0.000 1.142 165 T CB -0.433 68.405 68.868 -0.050 0.000 0.861 165 T HN 0.171 nan 8.240 nan 0.000 0.456 166 K N 1.506 121.801 120.400 -0.174 0.000 1.987 166 K HA 0.082 4.405 4.320 0.005 0.000 0.216 166 K C 2.185 178.595 176.600 -0.317 0.000 1.051 166 K CA 1.521 57.694 56.287 -0.189 0.000 0.942 166 K CB -1.173 31.210 32.500 -0.194 0.000 0.722 166 K HN 0.599 nan 8.250 nan 0.000 0.444 167 I N -0.191 120.032 120.570 -0.578 0.000 2.800 167 I HA -0.174 3.998 4.170 0.005 0.000 0.266 167 I C 0.825 176.619 176.117 -0.538 0.000 1.249 167 I CA 1.319 61.960 61.300 -1.097 0.000 1.458 167 I CB 0.156 37.413 38.000 -1.238 0.000 1.093 167 I HN 0.081 nan 8.210 nan 0.000 0.466 168 L N 0.676 121.765 121.223 -0.224 0.000 2.766 168 L HA 0.138 4.481 4.340 0.005 0.000 0.242 168 L C 2.183 179.075 176.870 0.037 0.000 1.136 168 L CA 0.170 54.984 54.840 -0.043 0.000 0.933 168 L CB -0.185 41.848 42.059 -0.044 0.000 1.241 168 L HN 0.357 nan 8.230 nan 0.000 0.522 169 E N 1.286 121.499 120.200 0.023 0.000 2.072 169 E HA -0.137 4.216 4.350 0.005 0.000 0.191 169 E C -0.856 175.809 176.600 0.107 0.000 0.985 169 E CA 0.637 57.071 56.400 0.057 0.000 0.801 169 E CB -1.147 28.578 29.700 0.041 0.000 0.750 169 E HN 0.319 nan 8.360 nan 0.000 0.452 170 P HA -0.166 nan 4.420 nan 0.000 0.214 170 P C 1.479 178.870 177.300 0.151 0.000 1.162 170 P CA 1.084 64.317 63.100 0.222 0.000 0.879 170 P CB -0.274 31.684 31.700 0.430 0.000 0.786 171 F N 1.057 120.964 119.950 -0.072 0.000 2.134 171 F HA -0.103 4.427 4.527 0.005 0.000 0.299 171 F C 2.683 178.432 175.800 -0.086 0.000 1.097 171 F CA 1.453 59.323 58.000 -0.216 0.000 1.264 171 F CB -0.356 38.381 39.000 -0.439 0.000 1.001 171 F HN -0.270 nan 8.300 nan 0.000 0.479 172 R N -0.205 120.402 120.500 0.178 0.000 2.159 172 R HA -0.144 4.199 4.340 0.005 0.000 0.237 172 R C 1.932 178.266 176.300 0.056 0.000 1.131 172 R CA 1.256 57.424 56.100 0.114 0.000 0.982 172 R CB -0.151 30.201 30.300 0.087 0.000 0.868 172 R HN 0.297 nan 8.270 nan 0.000 0.453 173 K N -0.710 119.712 120.400 0.037 0.000 2.350 173 K HA -0.022 4.301 4.320 0.005 0.000 0.196 173 K C 1.655 178.242 176.600 -0.022 0.000 1.084 173 K CA 0.205 56.500 56.287 0.014 0.000 0.967 173 K CB 0.455 32.971 32.500 0.026 0.000 0.950 173 K HN -0.098 nan 8.250 nan 0.000 0.512 174 Q N 1.128 120.895 119.800 -0.055 0.000 2.444 174 Q HA 0.038 4.381 4.340 0.005 0.000 0.206 174 Q C -0.472 175.406 176.000 -0.203 0.000 0.948 174 Q CA 0.920 56.652 55.803 -0.120 0.000 0.946 174 Q CB 0.181 28.832 28.738 -0.146 0.000 1.027 174 Q HN 0.110 nan 8.270 nan 0.000 0.513 175 N N -1.044 117.558 118.700 -0.163 0.000 2.570 175 N HA 0.173 4.916 4.740 0.005 0.000 0.261 175 N C -2.647 172.853 175.510 -0.016 0.000 1.540 175 N CA -0.521 52.440 53.050 -0.148 0.000 0.959 175 N CB 1.240 39.525 38.487 -0.336 0.000 1.449 175 N HN 0.000 nan 8.380 nan 0.000 0.519 176 P HA 0.019 nan 4.420 nan 0.000 0.263 176 P C -0.034 177.279 177.300 0.023 0.000 1.386 176 P CA 0.584 63.697 63.100 0.022 0.000 0.797 176 P CB -0.039 31.669 31.700 0.013 0.000 1.381 177 D N -1.512 118.902 120.400 0.024 0.000 2.350 177 D HA 0.028 4.671 4.640 0.005 0.000 0.213 177 D C 0.438 176.768 176.300 0.050 0.000 1.031 177 D CA 0.101 54.117 54.000 0.027 0.000 0.861 177 D CB 0.170 40.982 40.800 0.019 0.000 0.926 177 D HN 0.171 nan 8.370 nan 0.000 0.520 178 I N 1.301 121.916 120.570 0.075 0.000 2.359 178 I HA 0.122 4.295 4.170 0.005 0.000 0.294 178 I C -0.341 175.833 176.117 0.095 0.000 0.987 178 I CA -0.863 60.502 61.300 0.109 0.000 1.225 178 I CB 2.286 40.388 38.000 0.170 0.000 1.366 178 I HN -0.279 nan 8.210 nan 0.000 0.466 179 V N 7.484 127.450 119.914 0.087 0.000 2.427 179 V HA 0.444 4.567 4.120 0.005 0.000 0.286 179 V C 0.030 176.195 176.094 0.118 0.000 1.034 179 V CA -0.522 61.823 62.300 0.074 0.000 0.893 179 V CB 1.408 33.248 31.823 0.028 0.000 0.982 179 V HN 0.430 nan 8.190 nan 0.000 0.452 180 I N 5.102 125.750 120.570 0.131 0.000 2.411 180 I HA 0.403 4.576 4.170 0.005 0.000 0.284 180 I C -1.164 175.106 176.117 0.256 0.000 1.012 180 I CA -0.472 60.928 61.300 0.167 0.000 1.119 180 I CB 1.422 39.484 38.000 0.103 0.000 1.261 180 I HN 0.638 nan 8.210 nan 0.000 0.448 181 Y N 6.592 126.990 120.300 0.163 0.000 2.377 181 Y HA 0.450 5.003 4.550 0.004 0.000 0.339 181 Y C -0.383 175.698 175.900 0.301 0.000 1.011 181 Y CA -0.649 57.576 58.100 0.207 0.000 1.093 181 Y CB 1.643 40.226 38.460 0.204 0.000 1.201 181 Y HN 0.525 nan 8.280 nan 0.000 0.455 182 Q N 5.663 125.320 119.800 -0.238 0.000 2.316 182 Q HA 0.315 4.657 4.340 0.005 0.000 0.264 182 Q C -2.374 173.366 176.000 -0.434 0.000 0.987 182 Q CA -0.877 54.809 55.803 -0.195 0.000 0.852 182 Q CB 1.773 30.476 28.738 -0.058 0.000 1.287 182 Q HN 0.796 nan 8.270 nan 0.000 0.448 183 Y N 6.972 127.146 120.300 -0.210 0.000 2.317 183 Y HA 0.302 4.855 4.550 0.005 0.000 0.325 183 Y C -0.291 175.679 175.900 0.117 0.000 1.066 183 Y CA -0.525 57.518 58.100 -0.094 0.000 1.203 183 Y CB 0.764 39.243 38.460 0.031 0.000 1.127 183 Y HN 0.926 nan 8.280 nan 0.000 0.451 184 M N 1.369 120.802 119.600 -0.279 0.000 7.319 184 M HA -0.382 4.101 4.480 0.005 0.000 0.311 184 M C 0.493 176.879 176.300 0.144 0.000 0.480 184 M CA 1.989 57.232 55.300 -0.096 0.000 1.311 184 M CB -1.427 31.182 32.600 0.016 0.000 0.421 184 M HN 0.697 nan 8.290 nan 0.000 0.799 185 D N 1.242 121.779 120.400 0.229 0.000 2.378 185 D HA 0.080 4.723 4.640 0.005 0.000 0.227 185 D C -0.002 176.338 176.300 0.067 0.000 1.012 185 D CA 0.845 54.942 54.000 0.163 0.000 0.905 185 D CB -0.146 40.731 40.800 0.129 0.000 0.895 185 D HN 0.298 nan 8.370 nan 0.000 0.532 186 D N 0.083 120.584 120.400 0.168 0.000 2.181 186 D HA 0.369 5.012 4.640 0.005 0.000 0.248 186 D C -0.453 175.842 176.300 -0.009 0.000 1.020 186 D CA -0.585 53.449 54.000 0.056 0.000 0.891 186 D CB 2.142 43.015 40.800 0.122 0.000 1.187 186 D HN -0.123 nan 8.370 nan 0.000 0.443 187 L N 2.191 123.328 121.223 -0.144 0.000 2.349 187 L HA 0.303 4.646 4.340 0.005 0.000 0.278 187 L C -1.567 175.229 176.870 -0.124 0.000 0.996 187 L CA -0.614 54.190 54.840 -0.060 0.000 0.825 187 L CB 0.984 43.009 42.059 -0.056 0.000 1.243 187 L HN 0.247 nan 8.230 nan 0.000 0.412 188 Y N 4.430 124.829 120.300 0.165 0.000 2.434 188 Y HA 0.471 5.024 4.550 0.004 0.000 0.341 188 Y C -0.042 175.961 175.900 0.171 0.000 0.965 188 Y CA -0.774 57.450 58.100 0.207 0.000 1.205 188 Y CB 1.263 39.898 38.460 0.291 0.000 1.121 188 Y HN 0.215 nan 8.280 nan 0.000 0.507 189 V N 3.745 123.798 119.914 0.231 0.000 2.348 189 V HA 0.651 4.774 4.120 0.005 0.000 0.270 189 V C 0.549 176.780 176.094 0.229 0.000 1.037 189 V CA -0.601 61.806 62.300 0.179 0.000 0.872 189 V CB 0.738 32.620 31.823 0.098 0.000 1.002 189 V HN 0.891 nan 8.190 nan 0.000 0.464 190 G N 3.191 112.106 108.800 0.192 0.000 2.453 190 G HA2 0.794 4.757 3.960 0.005 0.000 0.323 190 G HA3 0.794 4.757 3.960 0.005 0.000 0.323 190 G C -0.463 174.526 174.900 0.149 0.000 1.198 190 G CA 0.060 45.256 45.100 0.161 0.000 0.959 190 G HN 0.978 nan 8.290 nan 0.000 0.482 191 S N -0.564 115.214 115.700 0.129 0.000 2.757 191 S HA 0.571 5.044 4.470 0.005 0.000 0.285 191 S C -0.895 173.726 174.600 0.035 0.000 1.196 191 S CA -0.539 57.729 58.200 0.113 0.000 0.856 191 S CB 1.766 65.104 63.200 0.230 0.000 1.212 191 S HN 0.339 nan 8.310 nan 0.000 0.516 192 D N -0.173 120.249 120.400 0.037 0.000 2.539 192 D HA 0.394 5.036 4.640 0.005 0.000 0.232 192 D C -0.329 175.982 176.300 0.019 0.000 1.256 192 D CA -0.220 53.780 54.000 0.000 0.000 0.810 192 D CB 0.195 40.987 40.800 -0.012 0.000 1.090 192 D HN 0.226 nan 8.370 nan 0.000 0.519 193 L N 1.080 122.341 121.223 0.063 0.000 2.461 193 L HA 0.198 4.541 4.340 0.005 0.000 0.259 193 L C 0.960 177.866 176.870 0.059 0.000 1.248 193 L CA 0.053 54.936 54.840 0.072 0.000 0.823 193 L CB 0.090 42.219 42.059 0.116 0.000 1.111 193 L HN -0.036 nan 8.230 nan 0.000 0.516 194 E N -0.100 120.134 120.200 0.057 0.000 2.404 194 E HA -0.010 4.342 4.350 0.005 0.000 0.261 194 E C 0.859 177.505 176.600 0.076 0.000 1.074 194 E CA 0.089 56.515 56.400 0.043 0.000 0.917 194 E CB 0.365 30.087 29.700 0.036 0.000 0.965 194 E HN 0.392 nan 8.360 nan 0.000 0.433 195 I N 3.286 123.886 120.570 0.051 0.000 2.423 195 I HA -0.078 4.095 4.170 0.005 0.000 0.254 195 I C 1.523 177.714 176.117 0.123 0.000 1.151 195 I CA 2.188 63.534 61.300 0.077 0.000 1.421 195 I CB -0.549 37.476 38.000 0.040 0.000 1.079 195 I HN 0.664 nan 8.210 nan 0.000 0.431 196 G N -0.911 107.943 108.800 0.091 0.000 2.395 196 G HA2 -0.162 3.800 3.960 0.005 0.000 0.214 196 G HA3 -0.162 3.800 3.960 0.005 0.000 0.214 196 G C 1.465 176.428 174.900 0.106 0.000 1.177 196 G CA 0.157 45.311 45.100 0.089 0.000 0.794 196 G HN 0.328 nan 8.290 nan 0.000 0.532 197 Q N 0.182 120.043 119.800 0.103 0.000 2.084 197 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 197 Q C 2.118 178.194 176.000 0.126 0.000 0.978 197 Q CA 1.662 57.523 55.803 0.097 0.000 0.844 197 Q CB -0.769 28.018 28.738 0.083 0.000 0.898 197 Q HN 0.717 nan 8.270 nan 0.000 0.426 198 H N 1.213 120.320 119.070 0.063 0.000 2.251 198 H HA -0.082 4.476 4.556 0.005 0.000 0.294 198 H C 1.981 177.371 175.328 0.103 0.000 1.078 198 H CA 2.290 58.383 56.048 0.075 0.000 1.246 198 H CB 0.112 29.907 29.762 0.054 0.000 1.358 198 H HN 0.103 nan 8.280 nan 0.000 0.488 199 R N -0.915 119.671 120.500 0.143 0.000 2.170 199 R HA -0.118 4.225 4.340 0.005 0.000 0.242 199 R C 2.141 178.507 176.300 0.109 0.000 1.145 199 R CA 1.702 57.880 56.100 0.130 0.000 0.984 199 R CB -0.363 30.038 30.300 0.169 0.000 0.869 199 R HN 0.412 nan 8.270 nan 0.000 0.455 200 T N 0.706 115.312 114.554 0.087 0.000 2.894 200 T HA -0.051 4.301 4.350 0.005 0.000 0.258 200 T C 1.683 176.436 174.700 0.089 0.000 1.043 200 T CA 0.940 63.090 62.100 0.083 0.000 1.141 200 T CB 0.002 68.913 68.868 0.072 0.000 0.873 200 T HN 0.069 nan 8.240 nan 0.000 0.449 201 K N 1.179 121.625 120.400 0.077 0.000 2.147 201 K HA 0.002 4.324 4.320 0.005 0.000 0.205 201 K C 1.959 178.660 176.600 0.169 0.000 1.049 201 K CA 0.930 57.297 56.287 0.133 0.000 0.936 201 K CB -0.505 32.054 32.500 0.099 0.000 0.722 201 K HN 0.178 nan 8.250 nan 0.000 0.446 202 I N 0.869 121.460 120.570 0.034 0.000 2.090 202 I HA -0.218 3.955 4.170 0.005 0.000 0.236 202 I C 2.220 178.370 176.117 0.056 0.000 1.064 202 I CA 1.515 62.830 61.300 0.024 0.000 1.324 202 I CB -1.197 36.846 38.000 0.072 0.000 1.044 202 I HN 0.319 nan 8.210 nan 0.000 0.399 203 E N 1.412 121.660 120.200 0.080 0.000 2.136 203 E HA -0.272 4.080 4.350 0.005 0.000 0.202 203 E C 2.007 178.639 176.600 0.053 0.000 1.019 203 E CA 1.949 58.367 56.400 0.030 0.000 0.819 203 E CB -0.128 29.602 29.700 0.051 0.000 0.739 203 E HN 0.474 nan 8.360 nan 0.000 0.458 204 E N -0.082 120.195 120.200 0.130 0.000 2.118 204 E HA -0.181 4.172 4.350 0.005 0.000 0.195 204 E C 2.213 178.971 176.600 0.263 0.000 0.992 204 E CA 1.026 57.559 56.400 0.222 0.000 0.804 204 E CB -0.251 29.627 29.700 0.297 0.000 0.741 204 E HN 0.354 nan 8.360 nan 0.000 0.458 205 L N 0.803 122.067 121.223 0.068 0.000 2.201 205 L HA -0.139 4.204 4.340 0.005 0.000 0.212 205 L C 2.412 179.224 176.870 -0.098 0.000 1.105 205 L CA 0.893 55.520 54.840 -0.355 0.000 0.775 205 L CB -0.070 41.483 42.059 -0.842 0.000 0.913 205 L HN 0.110 nan 8.230 nan 0.000 0.440 206 R N -0.522 119.943 120.500 -0.060 0.000 2.073 206 R HA -0.218 4.125 4.340 0.005 0.000 0.234 206 R C 2.135 178.436 176.300 0.003 0.000 1.134 206 R CA 1.743 57.801 56.100 -0.070 0.000 0.952 206 R CB -0.159 30.062 30.300 -0.132 0.000 0.850 206 R HN 0.379 nan 8.270 nan 0.000 0.433 207 Q N -0.867 118.963 119.800 0.050 0.000 2.245 207 Q HA -0.105 4.238 4.340 0.005 0.000 0.201 207 Q C 1.815 177.896 176.000 0.135 0.000 0.955 207 Q CA 0.986 56.831 55.803 0.070 0.000 0.870 207 Q CB -0.268 28.510 28.738 0.066 0.000 0.945 207 Q HN 0.413 nan 8.270 nan 0.000 0.461 208 H N -0.206 118.939 119.070 0.125 0.000 2.545 208 H HA 0.014 4.573 4.556 0.005 0.000 0.282 208 H C 1.180 176.707 175.328 0.332 0.000 1.020 208 H CA 0.885 57.083 56.048 0.250 0.000 1.243 208 H CB 0.300 30.260 29.762 0.331 0.000 1.377 208 H HN 0.253 nan 8.280 nan 0.000 0.581 209 L N -0.630 120.742 121.223 0.248 0.000 2.388 209 L HA -0.062 4.280 4.340 0.005 0.000 0.209 209 L C 2.358 179.328 176.870 0.167 0.000 1.061 209 L CA -0.115 54.848 54.840 0.204 0.000 0.834 209 L CB 0.020 42.115 42.059 0.061 0.000 1.029 209 L HN 0.163 nan 8.230 nan 0.000 0.473 210 L N 0.456 121.732 121.223 0.087 0.000 2.079 210 L HA -0.204 4.139 4.340 0.005 0.000 0.210 210 L C 2.698 179.591 176.870 0.037 0.000 1.081 210 L CA 1.569 56.435 54.840 0.044 0.000 0.752 210 L CB -1.084 40.981 42.059 0.010 0.000 0.896 210 L HN 0.293 nan 8.230 nan 0.000 0.433 211 R N -0.557 119.950 120.500 0.012 0.000 2.139 211 R HA -0.224 4.118 4.340 0.005 0.000 0.243 211 R C 2.025 178.216 176.300 -0.182 0.000 1.145 211 R CA 1.586 57.597 56.100 -0.148 0.000 0.976 211 R CB -0.408 29.693 30.300 -0.331 0.000 0.866 211 R HN 0.391 nan 8.270 nan 0.000 0.449 212 W N -0.233 121.031 121.300 -0.060 0.000 3.114 212 W HA 0.393 5.056 4.660 0.005 0.000 0.279 212 W C 0.412 176.930 176.519 -0.002 0.000 1.277 212 W CA 0.981 58.307 57.345 -0.031 0.000 1.630 212 W CB 0.166 29.610 29.460 -0.027 0.000 1.087 212 W HN 0.344 nan 8.180 nan 0.000 0.637 226 P HA 0.115 nan 4.420 nan 0.000 0.269 226 P C -0.238 176.993 177.300 -0.116 0.000 1.215 226 P CA -0.095 62.896 63.100 -0.181 0.000 0.780 226 P CB 0.786 32.415 31.700 -0.119 0.000 0.898 227 F N 0.839 120.742 119.950 -0.078 0.000 2.459 227 F HA 0.204 4.733 4.527 0.004 0.000 0.346 227 F C 1.008 176.733 175.800 -0.126 0.000 1.128 227 F CA -0.030 57.929 58.000 -0.070 0.000 1.268 227 F CB -0.002 38.988 39.000 -0.016 0.000 1.161 227 F HN 0.056 nan 8.300 nan 0.000 0.583 228 L N 1.627 122.935 121.223 0.143 0.000 2.346 228 L HA 0.292 4.635 4.340 0.005 0.000 0.274 228 L C -1.165 175.690 176.870 -0.026 0.000 1.007 228 L CA -0.967 53.808 54.840 -0.109 0.000 0.818 228 L CB 1.536 43.500 42.059 -0.159 0.000 1.284 228 L HN 0.774 nan 8.230 nan 0.000 0.424 229 W N 5.690 126.976 121.300 -0.022 0.000 4.320 229 W HA -0.214 4.448 4.660 0.004 0.000 0.433 229 W C 0.728 177.258 176.519 0.018 0.000 1.727 229 W CA -0.066 57.276 57.345 -0.004 0.000 0.757 229 W CB -0.864 28.628 29.460 0.052 0.000 2.920 229 W HN 0.718 nan 8.180 nan 0.000 0.983 230 M N 0.071 119.678 119.600 0.013 0.000 2.856 230 M HA -0.293 4.189 4.480 0.005 0.000 0.189 230 M C 1.593 177.787 176.300 -0.177 0.000 0.612 230 M CA 2.466 57.673 55.300 -0.156 0.000 0.673 230 M CB -1.590 30.874 32.600 -0.226 0.000 2.440 230 M HN 1.199 nan 8.290 nan 0.000 0.437 231 G N -1.518 107.277 108.800 -0.009 0.000 2.458 231 G HA2 -0.359 3.603 3.960 0.005 0.000 0.237 231 G HA3 -0.359 3.603 3.960 0.005 0.000 0.237 231 G C 0.315 175.171 174.900 -0.074 0.000 1.113 231 G CA 0.277 45.489 45.100 0.187 0.000 0.655 231 G HN 0.625 nan 8.290 nan 0.000 0.513 232 Y N 1.518 121.766 120.300 -0.088 0.000 2.629 232 Y HA 0.158 4.710 4.550 0.004 0.000 0.354 232 Y C 1.431 177.233 175.900 -0.162 0.000 1.268 232 Y CA 0.388 58.425 58.100 -0.106 0.000 1.475 232 Y CB 0.179 38.663 38.460 0.041 0.000 1.346 232 Y HN 0.401 nan 8.280 nan 0.000 0.685 233 E N 0.378 120.576 120.200 -0.003 0.000 2.371 233 E HA 0.333 4.686 4.350 0.005 0.000 0.257 233 E C -1.344 175.145 176.600 -0.185 0.000 1.134 233 E CA -0.217 56.071 56.400 -0.188 0.000 0.919 233 E CB 0.702 30.229 29.700 -0.287 0.000 1.025 233 E HN 0.226 nan 8.360 nan 0.000 0.438 234 L N 1.183 122.166 121.223 -0.400 0.000 2.376 234 L HA 0.417 4.760 4.340 0.005 0.000 0.258 234 L C -1.049 175.408 176.870 -0.687 0.000 1.013 234 L CA -0.551 54.141 54.840 -0.247 0.000 0.822 234 L CB 1.992 44.092 42.059 0.068 0.000 1.388 234 L HN 0.546 nan 8.230 nan 0.000 0.413 235 H N 1.353 120.438 119.070 0.026 0.000 2.596 235 H HA 0.204 4.763 4.556 0.004 0.000 0.240 235 H C -2.185 172.763 175.328 -0.635 0.000 1.406 235 H CA -1.103 54.828 56.048 -0.196 0.000 1.504 235 H CB 1.248 30.956 29.762 -0.090 0.000 1.688 235 H HN 0.374 nan 8.280 nan 0.000 0.546 236 P HA -0.138 nan 4.420 nan 0.000 0.225 236 P C 1.171 177.801 177.300 -1.117 0.000 1.148 236 P CA 0.834 62.680 63.100 -2.091 0.000 0.779 236 P CB 0.849 31.677 31.700 -1.454 0.000 0.780 237 D N 1.224 121.276 120.400 -0.580 0.000 2.097 237 D HA -0.110 4.532 4.640 0.005 0.000 0.197 237 D C 1.286 177.455 176.300 -0.217 0.000 0.984 237 D CA 1.059 54.873 54.000 -0.311 0.000 0.826 237 D CB -0.072 40.612 40.800 -0.193 0.000 0.973 237 D HN 0.183 nan 8.370 nan 0.000 0.460 238 K N 0.052 120.343 120.400 -0.182 0.000 2.632 238 K HA -0.038 4.285 4.320 0.005 0.000 0.196 238 K C -0.164 176.551 176.600 0.192 0.000 1.023 238 K CA -0.087 56.198 56.287 -0.003 0.000 1.098 238 K CB 0.021 32.540 32.500 0.031 0.000 0.862 238 K HN 0.156 nan 8.250 nan 0.000 0.504 239 W N 2.048 123.357 121.300 0.015 0.000 2.390 239 W HA 0.198 4.861 4.660 0.005 0.000 0.312 239 W C 0.464 176.994 176.519 0.018 0.000 1.123 239 W CA -0.931 56.429 57.345 0.024 0.000 1.202 239 W CB 0.636 30.102 29.460 0.009 0.000 1.251 239 W HN -0.068 nan 8.180 nan 0.000 0.511 240 T N -1.391 113.313 114.554 0.251 0.000 2.896 240 T HA 0.582 4.934 4.350 0.005 0.000 0.297 240 T C -0.646 174.124 174.700 0.118 0.000 1.108 240 T CA -0.927 61.265 62.100 0.153 0.000 1.004 240 T CB 1.603 70.537 68.868 0.110 0.000 1.159 240 T HN 0.026 nan 8.240 nan 0.000 0.499 241 V N 1.945 121.920 119.914 0.100 0.000 2.811 241 V HA 0.297 4.420 4.120 0.005 0.000 0.302 241 V C 0.461 176.594 176.094 0.064 0.000 1.063 241 V CA -0.155 62.195 62.300 0.084 0.000 1.088 241 V CB 1.071 32.956 31.823 0.103 0.000 0.982 241 V HN 0.965 nan 8.190 nan 0.000 0.485 242 Q N 7.409 127.234 119.800 0.041 0.000 2.503 242 Q HA 0.318 4.661 4.340 0.005 0.000 0.227 242 Q C -2.260 173.805 176.000 0.108 0.000 1.109 242 Q CA -1.864 53.970 55.803 0.052 0.000 0.922 242 Q CB 0.776 29.517 28.738 0.004 0.000 1.249 242 Q HN 0.556 nan 8.270 nan 0.000 0.530 243 P HA 0.010 nan 4.420 nan 0.000 0.269 243 P C -0.273 177.102 177.300 0.125 0.000 1.215 243 P CA -0.020 63.147 63.100 0.112 0.000 0.780 243 P CB 0.944 32.684 31.700 0.066 0.000 0.898 244 I N 1.436 122.085 120.570 0.131 0.000 2.618 244 I HA 0.040 4.213 4.170 0.005 0.000 0.284 244 I C 0.867 177.024 176.117 0.067 0.000 1.146 244 I CA -0.101 61.279 61.300 0.133 0.000 1.425 244 I CB 0.548 38.630 38.000 0.137 0.000 1.383 244 I HN 0.156 nan 8.210 nan 0.000 0.562 245 V N 5.430 125.393 119.914 0.081 0.000 2.919 245 V HA 0.664 4.787 4.120 0.005 0.000 0.316 245 V C -0.416 175.718 176.094 0.067 0.000 1.077 245 V CA -0.943 61.392 62.300 0.057 0.000 0.977 245 V CB 1.941 33.800 31.823 0.060 0.000 1.039 245 V HN 0.527 nan 8.190 nan 0.000 0.441 246 L N 1.557 122.819 121.223 0.064 0.000 2.319 246 L HA 0.670 5.013 4.340 0.005 0.000 0.267 246 L C -2.430 174.520 176.870 0.133 0.000 1.011 246 L CA -1.842 53.057 54.840 0.099 0.000 0.818 246 L CB 2.039 44.145 42.059 0.079 0.000 1.316 246 L HN 0.478 nan 8.230 nan 0.000 0.432 247 P HA 0.175 nan 4.420 nan 0.000 0.276 247 P C -1.167 176.273 177.300 0.233 0.000 1.243 247 P CA -0.235 62.956 63.100 0.151 0.000 0.768 247 P CB 0.647 32.405 31.700 0.098 0.000 0.856 248 E N 3.197 123.463 120.200 0.110 0.000 2.063 248 E HA 0.254 4.606 4.350 0.005 0.000 0.265 248 E C -0.595 176.001 176.600 -0.006 0.000 0.919 248 E CA -0.695 55.794 56.400 0.149 0.000 0.756 248 E CB 0.300 30.061 29.700 0.102 0.000 1.120 248 E HN 0.310 nan 8.360 nan 0.000 0.414 249 K N 2.054 122.376 120.400 -0.129 0.000 2.400 249 K HA 0.438 4.760 4.320 0.005 0.000 0.246 249 K C -0.132 176.312 176.600 -0.259 0.000 0.995 249 K CA -0.900 55.187 56.287 -0.333 0.000 0.840 249 K CB 1.704 33.806 32.500 -0.664 0.000 1.293 249 K HN 0.100 nan 8.250 nan 0.000 0.445 250 D N 0.739 121.015 120.400 -0.207 0.000 2.127 250 D HA -0.092 4.551 4.640 0.005 0.000 0.206 250 D C -0.133 176.100 176.300 -0.113 0.000 0.989 250 D CA 1.611 55.547 54.000 -0.107 0.000 0.877 250 D CB 0.172 40.917 40.800 -0.092 0.000 1.042 250 D HN 0.489 nan 8.370 nan 0.000 0.455 251 S N -1.439 114.155 115.700 -0.176 0.000 2.608 251 S HA 0.435 4.908 4.470 0.005 0.000 0.291 251 S C -1.243 173.188 174.600 -0.282 0.000 1.146 251 S CA -0.600 57.543 58.200 -0.095 0.000 1.043 251 S CB 0.945 64.123 63.200 -0.037 0.000 1.037 251 S HN 0.224 nan 8.310 nan 0.000 0.520 252 W N 2.023 123.321 121.300 -0.004 0.000 2.318 252 W HA 0.392 5.055 4.660 0.005 0.000 0.315 252 W C 0.746 177.264 176.519 -0.002 0.000 1.033 252 W CA -0.630 56.713 57.345 -0.003 0.000 1.275 252 W CB 0.763 30.221 29.460 -0.004 0.000 1.250 252 W HN 0.674 nan 8.180 nan 0.000 0.421 253 T N -1.487 113.142 114.554 0.125 0.000 2.847 253 T HA 0.223 4.576 4.350 0.005 0.000 0.279 253 T C 0.996 175.770 174.700 0.123 0.000 0.984 253 T CA -0.713 61.440 62.100 0.090 0.000 0.988 253 T CB 1.294 70.179 68.868 0.027 0.000 1.040 253 T HN 0.177 nan 8.240 nan 0.000 0.528 254 V N 1.677 121.640 119.914 0.083 0.000 2.332 254 V HA -0.214 3.908 4.120 0.005 0.000 0.248 254 V C 2.872 179.014 176.094 0.080 0.000 1.055 254 V CA 2.353 64.698 62.300 0.075 0.000 1.038 254 V CB -1.239 30.613 31.823 0.048 0.000 0.651 254 V HN 1.017 nan 8.190 nan 0.000 0.450 255 N N -0.123 118.615 118.700 0.064 0.000 2.058 255 N HA -0.235 4.508 4.740 0.005 0.000 0.191 255 N C 1.604 177.168 175.510 0.090 0.000 1.037 255 N CA 1.729 54.815 53.050 0.059 0.000 0.848 255 N CB -0.107 38.400 38.487 0.033 0.000 1.021 255 N HN 0.442 nan 8.380 nan 0.000 0.422 256 D N 1.034 121.498 120.400 0.107 0.000 2.133 256 D HA -0.176 4.467 4.640 0.005 0.000 0.192 256 D C 1.997 178.470 176.300 0.289 0.000 1.001 256 D CA 1.043 55.147 54.000 0.172 0.000 0.844 256 D CB -0.386 40.508 40.800 0.155 0.000 0.944 256 D HN 0.437 nan 8.370 nan 0.000 0.447 257 I N 0.587 121.320 120.570 0.271 0.000 2.394 257 I HA -0.255 3.917 4.170 0.005 0.000 0.251 257 I C 2.370 178.553 176.117 0.110 0.000 1.136 257 I CA 0.935 62.344 61.300 0.182 0.000 1.425 257 I CB -0.196 37.873 38.000 0.115 0.000 1.079 257 I HN 0.029 nan 8.210 nan 0.000 0.425 258 Q N 0.568 120.429 119.800 0.102 0.000 2.083 258 Q HA -0.142 4.201 4.340 0.005 0.000 0.198 258 Q C 2.183 178.246 176.000 0.105 0.000 0.969 258 Q CA 0.988 56.841 55.803 0.082 0.000 0.838 258 Q CB -0.089 28.690 28.738 0.068 0.000 0.900 258 Q HN 0.404 nan 8.270 nan 0.000 0.436 259 K N 0.504 120.976 120.400 0.119 0.000 2.097 259 K HA -0.156 4.166 4.320 0.005 0.000 0.206 259 K C 2.073 178.770 176.600 0.161 0.000 1.049 259 K CA 0.761 57.131 56.287 0.138 0.000 0.933 259 K CB -0.151 32.419 32.500 0.117 0.000 0.717 259 K HN 0.098 nan 8.250 nan 0.000 0.442 260 L N 0.972 122.289 121.223 0.158 0.000 1.976 260 L HA -0.170 4.172 4.340 0.005 0.000 0.209 260 L C 2.179 179.087 176.870 0.062 0.000 1.071 260 L CA 1.475 56.392 54.840 0.128 0.000 0.746 260 L CB -0.610 41.519 42.059 0.116 0.000 0.890 260 L HN -0.137 nan 8.230 nan 0.000 0.432 261 V N 0.153 120.091 119.914 0.041 0.000 2.324 261 V HA -0.280 3.843 4.120 0.005 0.000 0.250 261 V C 2.577 178.687 176.094 0.026 0.000 1.060 261 V CA 1.867 64.174 62.300 0.011 0.000 1.042 261 V CB -1.693 30.136 31.823 0.010 0.000 0.650 261 V HN 0.667 nan 8.190 nan 0.000 0.450 262 G N -0.608 108.246 108.800 0.091 0.000 2.459 262 G HA2 -0.340 3.623 3.960 0.005 0.000 0.217 262 G HA3 -0.340 3.623 3.960 0.005 0.000 0.217 262 G C 1.641 176.577 174.900 0.060 0.000 1.183 262 G CA 1.205 46.397 45.100 0.153 0.000 0.776 262 G HN 0.481 nan 8.290 nan 0.000 0.552 263 K N -0.142 120.314 120.400 0.094 0.000 2.032 263 K HA -0.002 4.321 4.320 0.005 0.000 0.209 263 K C 2.611 179.135 176.600 -0.126 0.000 1.048 263 K CA 1.035 57.248 56.287 -0.123 0.000 0.927 263 K CB -0.314 32.252 32.500 0.111 0.000 0.712 263 K HN 0.318 nan 8.250 nan 0.000 0.441 264 L N 0.795 121.977 121.223 -0.068 0.000 1.971 264 L HA -0.285 4.057 4.340 0.005 0.000 0.215 264 L C 2.443 179.213 176.870 -0.166 0.000 1.072 264 L CA 1.944 56.719 54.840 -0.109 0.000 0.758 264 L CB -0.883 41.123 42.059 -0.088 0.000 0.889 264 L HN 0.410 nan 8.230 nan 0.000 0.433 265 N N -0.395 118.222 118.700 -0.137 0.000 2.060 265 N HA -0.305 4.438 4.740 0.005 0.000 0.195 265 N C 1.702 177.057 175.510 -0.257 0.000 1.028 265 N CA 2.061 55.017 53.050 -0.155 0.000 0.861 265 N CB -0.444 37.991 38.487 -0.086 0.000 1.029 265 N HN 0.397 nan 8.380 nan 0.000 0.428 266 W N 1.086 122.044 121.300 -0.570 0.000 2.333 266 W HA -0.106 4.558 4.660 0.006 0.000 0.316 266 W C 2.253 178.406 176.519 -0.610 0.000 1.215 266 W CA 2.513 59.371 57.345 -0.811 0.000 1.278 266 W CB -0.955 27.472 29.460 -1.721 0.000 1.154 266 W HN 0.171 nan 8.180 nan 0.000 0.486 267 A N 0.303 122.626 122.820 -0.829 0.000 2.067 267 A HA -0.154 4.169 4.320 0.005 0.000 0.219 267 A C 2.124 179.375 177.584 -0.556 0.000 1.158 267 A CA 2.265 53.746 52.037 -0.926 0.000 0.661 267 A CB -1.470 17.255 19.000 -0.457 0.000 0.801 267 A HN 0.477 nan 8.150 nan 0.000 0.452 268 S N 0.821 116.269 115.700 -0.421 0.000 2.399 268 S HA -0.308 4.165 4.470 0.005 0.000 0.231 268 S C 1.996 176.395 174.600 -0.336 0.000 1.022 268 S CA 1.388 59.417 58.200 -0.286 0.000 0.983 268 S CB -0.732 62.335 63.200 -0.222 0.000 0.803 268 S HN 0.835 nan 8.310 nan 0.000 0.480 269 Q N 0.673 120.173 119.800 -0.499 0.000 2.291 269 Q HA -0.026 4.316 4.340 0.005 0.000 0.206 269 Q C 2.044 177.739 176.000 -0.508 0.000 0.976 269 Q CA 1.425 56.916 55.803 -0.520 0.000 0.875 269 Q CB -0.542 27.748 28.738 -0.747 0.000 0.927 269 Q HN 0.669 nan 8.270 nan 0.000 0.450 270 I N -0.770 119.456 120.570 -0.573 0.000 2.499 270 I HA -0.049 4.123 4.170 0.005 0.000 0.243 270 I C 0.279 176.092 176.117 -0.508 0.000 1.085 270 I CA 0.230 61.203 61.300 -0.546 0.000 1.422 270 I CB 0.206 37.808 38.000 -0.664 0.000 1.165 270 I HN 0.033 nan 8.210 nan 0.000 0.440 271 Y N 2.822 122.939 120.300 -0.306 0.000 2.595 271 Y HA 0.246 4.799 4.550 0.004 0.000 0.336 271 Y C -1.621 174.147 175.900 -0.219 0.000 0.996 271 Y CA -2.416 55.541 58.100 -0.237 0.000 1.260 271 Y CB -0.044 38.279 38.460 -0.229 0.000 1.108 271 Y HN 0.075 nan 8.280 nan 0.000 0.509 272 P HA -0.081 nan 4.420 nan 0.000 0.239 272 P C 1.241 178.504 177.300 -0.063 0.000 1.184 272 P CA 0.884 63.932 63.100 -0.088 0.000 0.760 272 P CB 0.271 31.917 31.700 -0.091 0.000 0.884 273 G N -0.044 108.733 108.800 -0.038 0.000 2.813 273 G HA2 0.025 3.988 3.960 0.005 0.000 0.209 273 G HA3 0.025 3.988 3.960 0.005 0.000 0.209 273 G C 0.716 175.574 174.900 -0.071 0.000 1.150 273 G CA -0.219 44.851 45.100 -0.049 0.000 0.785 273 G HN 0.248 nan 8.290 nan 0.000 0.535 274 I N 1.425 121.945 120.570 -0.083 0.000 2.517 274 I HA 0.162 4.334 4.170 0.005 0.000 0.285 274 I C 0.038 176.096 176.117 -0.098 0.000 1.106 274 I CA 0.261 61.497 61.300 -0.107 0.000 1.402 274 I CB 0.894 38.815 38.000 -0.132 0.000 1.399 274 I HN -0.066 nan 8.210 nan 0.000 0.535 275 K N 5.145 125.489 120.400 -0.093 0.000 2.259 275 K HA 0.497 4.819 4.320 0.005 0.000 0.249 275 K C 0.006 176.554 176.600 -0.087 0.000 0.942 275 K CA -0.701 55.536 56.287 -0.082 0.000 0.816 275 K CB 2.897 35.354 32.500 -0.072 0.000 1.155 275 K HN 0.320 nan 8.250 nan 0.000 0.428 276 V N 1.551 121.417 119.914 -0.079 0.000 3.562 276 V HA 0.012 4.135 4.120 0.005 0.000 0.270 276 V C 1.971 178.025 176.094 -0.067 0.000 1.418 276 V CA 0.117 62.371 62.300 -0.077 0.000 1.033 276 V CB 0.024 31.806 31.823 -0.069 0.000 0.820 276 V HN 0.766 nan 8.190 nan 0.000 0.441 277 R N 0.787 121.252 120.500 -0.059 0.000 2.227 277 R HA -0.319 4.024 4.340 0.005 0.000 0.246 277 R C 2.338 178.607 176.300 -0.052 0.000 1.119 277 R CA 2.673 58.743 56.100 -0.050 0.000 0.930 277 R CB -0.175 30.097 30.300 -0.047 0.000 0.912 277 R HN 0.417 nan 8.270 nan 0.000 0.435 278 Q N -0.064 119.699 119.800 -0.061 0.000 2.170 278 Q HA -0.135 4.208 4.340 0.005 0.000 0.203 278 Q C 2.263 178.218 176.000 -0.075 0.000 0.976 278 Q CA 1.344 57.107 55.803 -0.065 0.000 0.858 278 Q CB -0.109 28.585 28.738 -0.074 0.000 0.907 278 Q HN 0.488 nan 8.270 nan 0.000 0.433 279 L N -0.991 120.179 121.223 -0.088 0.000 2.131 279 L HA -0.097 4.245 4.340 0.005 0.000 0.206 279 L C 2.468 179.302 176.870 -0.061 0.000 1.087 279 L CA 0.420 55.202 54.840 -0.097 0.000 0.767 279 L CB -0.305 41.681 42.059 -0.122 0.000 0.917 279 L HN 0.187 nan 8.230 nan 0.000 0.441 280 C N 0.116 119.387 119.300 -0.049 0.000 2.432 280 C HA -0.100 4.362 4.460 0.005 0.000 0.282 280 C C 2.663 177.639 174.990 -0.024 0.000 1.388 280 C CA 0.706 59.706 59.018 -0.030 0.000 1.777 280 C CB -0.683 27.040 27.740 -0.028 0.000 1.882 280 C HN 0.387 nan 8.230 nan 0.000 0.520 281 K N 0.333 120.715 120.400 -0.031 0.000 2.296 281 K HA 0.049 4.371 4.320 0.005 0.000 0.200 281 K C 1.519 178.107 176.600 -0.020 0.000 1.048 281 K CA 0.869 57.142 56.287 -0.024 0.000 0.966 281 K CB -0.069 32.413 32.500 -0.028 0.000 0.754 281 K HN 0.510 nan 8.250 nan 0.000 0.466 282 L N 0.360 121.568 121.223 -0.024 0.000 2.395 282 L HA -0.062 4.280 4.340 0.005 0.000 0.218 282 L C 1.123 177.993 176.870 -0.001 0.000 1.130 282 L CA 0.185 55.016 54.840 -0.015 0.000 0.826 282 L CB -0.021 42.024 42.059 -0.023 0.000 0.941 282 L HN 0.074 nan 8.230 nan 0.000 0.451 283 L N -0.107 121.114 121.223 -0.002 0.000 2.653 283 L HA 0.171 4.514 4.340 0.005 0.000 0.232 283 L C 1.002 177.875 176.870 0.006 0.000 1.169 283 L CA 0.509 55.353 54.840 0.007 0.000 0.951 283 L CB -0.719 41.345 42.059 0.009 0.000 1.181 283 L HN 0.057 nan 8.230 nan 0.000 0.460 284 R N -0.387 120.114 120.500 0.002 0.000 2.539 284 R HA 0.515 4.858 4.340 0.005 0.000 0.275 284 R C 0.546 176.849 176.300 0.005 0.000 1.077 284 R CA 0.444 56.545 56.100 0.002 0.000 1.097 284 R CB 0.613 30.912 30.300 -0.002 0.000 1.018 284 R HN 0.287 nan 8.270 nan 0.000 0.483 285 G N 0.612 109.415 108.800 0.005 0.000 2.746 285 G HA2 -0.229 3.734 3.960 0.005 0.000 0.685 285 G HA3 -0.229 3.734 3.960 0.005 0.000 0.685 285 G C -0.473 174.432 174.900 0.009 0.000 1.350 285 G CA -0.497 44.607 45.100 0.006 0.000 0.837 285 G HN 0.562 nan 8.290 nan 0.000 0.564 286 T N 0.348 114.907 114.554 0.009 0.000 3.400 286 T HA 0.550 4.903 4.350 0.005 0.000 0.362 286 T C 0.496 175.203 174.700 0.011 0.000 1.823 286 T CA -0.501 61.605 62.100 0.010 0.000 1.374 286 T CB 0.511 69.384 68.868 0.009 0.000 1.130 286 T HN 0.686 nan 8.240 nan 0.000 0.744 287 K N 1.380 121.788 120.400 0.013 0.000 2.138 287 K HA 0.604 4.926 4.320 0.005 0.000 0.251 287 K C 0.461 177.070 176.600 0.015 0.000 1.015 287 K CA -0.756 55.540 56.287 0.014 0.000 0.917 287 K CB 0.694 33.205 32.500 0.018 0.000 1.021 287 K HN 0.533 nan 8.250 nan 0.000 0.485 288 A N 1.920 124.748 122.820 0.014 0.000 2.454 288 A HA 0.041 4.364 4.320 0.005 0.000 0.260 288 A C 1.125 178.718 177.584 0.016 0.000 1.106 288 A CA -0.369 51.676 52.037 0.013 0.000 0.780 288 A CB 0.029 19.035 19.000 0.010 0.000 1.044 288 A HN 0.671 nan 8.150 nan 0.000 0.498 289 L N 2.946 124.178 121.223 0.015 0.000 2.089 289 L HA -0.217 4.126 4.340 0.005 0.000 0.213 289 L C 2.803 179.684 176.870 0.018 0.000 1.079 289 L CA 2.905 57.757 54.840 0.019 0.000 0.758 289 L CB -0.748 41.320 42.059 0.014 0.000 0.891 289 L HN 0.911 nan 8.230 nan 0.000 0.433 290 T N -3.845 110.716 114.554 0.012 0.000 3.088 290 T HA -0.073 4.279 4.350 0.005 0.000 0.259 290 T C 0.912 175.619 174.700 0.012 0.000 1.122 290 T CA -0.183 61.922 62.100 0.008 0.000 1.095 290 T CB -0.455 68.413 68.868 0.001 0.000 0.930 290 T HN 0.381 nan 8.240 nan 0.000 0.508 291 E N 2.304 122.514 120.200 0.017 0.000 2.491 291 E HA 0.159 4.511 4.350 0.005 0.000 0.250 291 E C -0.500 176.119 176.600 0.033 0.000 1.061 291 E CA -0.406 56.007 56.400 0.021 0.000 0.942 291 E CB 0.317 30.029 29.700 0.021 0.000 0.957 291 E HN 0.161 nan 8.360 nan 0.000 0.480 292 V N 6.117 126.050 119.914 0.031 0.000 2.763 292 V HA 0.002 4.125 4.120 0.005 0.000 0.306 292 V C 0.538 176.668 176.094 0.060 0.000 1.059 292 V CA 0.178 62.507 62.300 0.048 0.000 1.138 292 V CB 0.721 32.566 31.823 0.035 0.000 0.940 292 V HN 0.602 nan 8.190 nan 0.000 0.489 293 I N 5.531 126.157 120.570 0.092 0.000 2.439 293 I HA 0.406 4.579 4.170 0.005 0.000 0.283 293 I C -2.457 173.719 176.117 0.098 0.000 1.023 293 I CA -2.324 59.025 61.300 0.082 0.000 1.100 293 I CB 1.630 39.677 38.000 0.078 0.000 1.238 293 I HN 0.445 nan 8.210 nan 0.000 0.445 294 P HA 0.250 nan 4.420 nan 0.000 0.271 294 P C -0.729 176.591 177.300 0.034 0.000 1.218 294 P CA -0.390 62.749 63.100 0.065 0.000 0.780 294 P CB 0.652 32.377 31.700 0.042 0.000 0.901 295 L N 2.209 123.442 121.223 0.018 0.000 2.276 295 L HA 0.330 4.673 4.340 0.005 0.000 0.286 295 L C 1.351 178.197 176.870 -0.041 0.000 1.061 295 L CA 0.027 54.838 54.840 -0.047 0.000 0.807 295 L CB 0.038 42.022 42.059 -0.125 0.000 1.177 295 L HN 0.410 nan 8.230 nan 0.000 0.429 296 T N -1.508 113.017 114.554 -0.048 0.000 2.701 296 T HA 0.087 4.439 4.350 0.005 0.000 0.303 296 T C 1.018 175.690 174.700 -0.047 0.000 1.030 296 T CA -0.248 61.829 62.100 -0.039 0.000 1.010 296 T CB 0.789 69.633 68.868 -0.039 0.000 1.007 296 T HN 0.601 nan 8.240 nan 0.000 0.532 297 E N 0.333 120.510 120.200 -0.038 0.000 2.046 297 E HA -0.033 4.320 4.350 0.005 0.000 0.190 297 E C 2.156 178.727 176.600 -0.049 0.000 0.982 297 E CA 1.321 57.698 56.400 -0.038 0.000 0.800 297 E CB -0.381 29.302 29.700 -0.028 0.000 0.756 297 E HN 0.805 nan 8.360 nan 0.000 0.449 298 E N 0.135 120.306 120.200 -0.048 0.000 2.051 298 E HA -0.145 4.208 4.350 0.005 0.000 0.192 298 E C 1.937 178.494 176.600 -0.071 0.000 0.991 298 E CA 1.408 57.776 56.400 -0.053 0.000 0.799 298 E CB -0.454 29.218 29.700 -0.047 0.000 0.748 298 E HN 0.318 nan 8.360 nan 0.000 0.449 299 A N 1.168 123.939 122.820 -0.082 0.000 1.902 299 A HA -0.226 4.097 4.320 0.005 0.000 0.217 299 A C 2.116 179.617 177.584 -0.139 0.000 1.181 299 A CA 1.446 53.413 52.037 -0.115 0.000 0.623 299 A CB -0.406 18.519 19.000 -0.126 0.000 0.818 299 A HN 0.073 nan 8.150 nan 0.000 0.443 300 E N -0.473 119.655 120.200 -0.119 0.000 2.085 300 E HA -0.184 4.169 4.350 0.005 0.000 0.194 300 E C 1.985 178.526 176.600 -0.098 0.000 0.994 300 E CA 1.423 57.752 56.400 -0.117 0.000 0.801 300 E CB -0.364 29.290 29.700 -0.078 0.000 0.743 300 E HN 0.549 nan 8.360 nan 0.000 0.453 301 L N 1.333 122.508 121.223 -0.080 0.000 2.072 301 L HA -0.102 4.240 4.340 0.005 0.000 0.205 301 L C 2.270 179.092 176.870 -0.081 0.000 1.079 301 L CA 2.093 56.891 54.840 -0.069 0.000 0.752 301 L CB -0.549 41.477 42.059 -0.055 0.000 0.906 301 L HN 0.056 nan 8.230 nan 0.000 0.436 302 E N -0.335 119.809 120.200 -0.092 0.000 2.058 302 E HA -0.271 4.081 4.350 0.005 0.000 0.194 302 E C 2.289 178.818 176.600 -0.119 0.000 0.997 302 E CA 1.885 58.224 56.400 -0.100 0.000 0.801 302 E CB -0.373 29.265 29.700 -0.103 0.000 0.746 302 E HN 0.607 nan 8.360 nan 0.000 0.450 303 L N 0.297 121.431 121.223 -0.147 0.000 1.989 303 L HA -0.213 4.130 4.340 0.005 0.000 0.211 303 L C 2.555 179.351 176.870 -0.123 0.000 1.071 303 L CA 1.657 56.397 54.840 -0.167 0.000 0.749 303 L CB -0.603 41.310 42.059 -0.243 0.000 0.890 303 L HN 0.328 nan 8.230 nan 0.000 0.431 304 A N -0.429 122.329 122.820 -0.103 0.000 1.892 304 A HA -0.293 4.029 4.320 0.005 0.000 0.218 304 A C 2.054 179.591 177.584 -0.079 0.000 1.188 304 A CA 2.101 54.093 52.037 -0.076 0.000 0.631 304 A CB -0.644 18.320 19.000 -0.060 0.000 0.822 304 A HN 0.598 nan 8.150 nan 0.000 0.447 305 E N -0.448 119.701 120.200 -0.084 0.000 2.051 305 E HA -0.182 4.171 4.350 0.005 0.000 0.192 305 E C 1.859 178.393 176.600 -0.111 0.000 0.991 305 E CA 1.095 57.444 56.400 -0.085 0.000 0.799 305 E CB -0.214 29.439 29.700 -0.078 0.000 0.748 305 E HN 0.565 nan 8.360 nan 0.000 0.449 306 N N 0.759 119.386 118.700 -0.121 0.000 2.149 306 N HA -0.171 4.572 4.740 0.005 0.000 0.188 306 N C 1.727 177.137 175.510 -0.166 0.000 1.019 306 N CA 0.849 53.809 53.050 -0.151 0.000 0.857 306 N CB -0.286 38.117 38.487 -0.140 0.000 0.997 306 N HN 0.105 nan 8.380 nan 0.000 0.426 307 R N 0.855 121.280 120.500 -0.125 0.000 2.096 307 R HA -0.043 4.300 4.340 0.005 0.000 0.235 307 R C 1.573 177.803 176.300 -0.117 0.000 1.127 307 R CA 0.929 56.966 56.100 -0.106 0.000 0.968 307 R CB 0.171 30.432 30.300 -0.065 0.000 0.861 307 R HN 0.192 nan 8.270 nan 0.000 0.440 308 E N 0.490 120.623 120.200 -0.111 0.000 2.072 308 E HA -0.149 4.204 4.350 0.005 0.000 0.190 308 E C 2.013 178.524 176.600 -0.148 0.000 0.982 308 E CA 0.986 57.326 56.400 -0.101 0.000 0.803 308 E CB -0.104 29.551 29.700 -0.075 0.000 0.755 308 E HN 0.398 nan 8.360 nan 0.000 0.453 309 I N 1.026 121.475 120.570 -0.203 0.000 2.264 309 I HA -0.272 3.901 4.170 0.005 0.000 0.248 309 I C 2.292 178.086 176.117 -0.538 0.000 1.111 309 I CA 0.945 62.061 61.300 -0.307 0.000 1.382 309 I CB -0.262 37.548 38.000 -0.316 0.000 1.060 309 I HN 0.045 nan 8.210 nan 0.000 0.418 310 L N 0.329 121.241 121.223 -0.518 0.000 2.395 310 L HA -0.092 4.251 4.340 0.005 0.000 0.218 310 L C 2.220 178.939 176.870 -0.251 0.000 1.130 310 L CA 0.678 55.191 54.840 -0.544 0.000 0.826 310 L CB -0.524 41.324 42.059 -0.353 0.000 0.941 310 L HN 0.190 nan 8.230 nan 0.000 0.451 311 K N 0.451 120.753 120.400 -0.164 0.000 2.442 311 K HA -0.082 4.241 4.320 0.005 0.000 0.199 311 K C 0.096 176.686 176.600 -0.017 0.000 1.044 311 K CA 0.922 57.170 56.287 -0.065 0.000 0.941 311 K CB 0.085 32.557 32.500 -0.045 0.000 0.759 311 K HN 0.444 nan 8.250 nan 0.000 0.472 312 E N -0.737 119.455 120.200 -0.013 0.000 2.413 312 E HA 0.260 4.613 4.350 0.005 0.000 0.277 312 E C -2.786 173.914 176.600 0.166 0.000 0.958 312 E CA -2.324 54.120 56.400 0.074 0.000 0.779 312 E CB 2.219 31.974 29.700 0.092 0.000 1.278 312 E HN -0.208 nan 8.360 nan 0.000 0.456 313 P HA -0.029 nan 4.420 nan 0.000 0.268 313 P C -0.561 176.820 177.300 0.135 0.000 1.205 313 P CA -0.182 63.024 63.100 0.176 0.000 0.771 313 P CB 0.478 32.251 31.700 0.122 0.000 0.858 314 V N 4.591 124.477 119.914 -0.047 0.000 2.788 314 V HA -0.067 4.056 4.120 0.005 0.000 0.307 314 V C 0.569 176.623 176.094 -0.065 0.000 1.069 314 V CA 0.395 62.540 62.300 -0.259 0.000 1.173 314 V CB -0.392 31.066 31.823 -0.608 0.000 0.925 314 V HN 0.525 nan 8.190 nan 0.000 0.492 315 H N 4.242 123.262 119.070 -0.083 0.000 2.660 315 H HA 0.418 4.977 4.556 0.005 0.000 0.374 315 H C 1.394 176.633 175.328 -0.149 0.000 1.291 315 H CA -0.050 55.945 56.048 -0.088 0.000 1.437 315 H CB 0.516 30.263 29.762 -0.025 0.000 1.509 315 H HN 1.035 nan 8.280 nan 0.000 0.614 316 G N -0.283 108.478 108.800 -0.065 0.000 2.245 316 G HA2 -0.341 3.622 3.960 0.005 0.000 0.264 316 G HA3 -0.341 3.622 3.960 0.005 0.000 0.264 316 G C 0.374 175.061 174.900 -0.354 0.000 0.985 316 G CA 0.477 45.502 45.100 -0.125 0.000 0.625 316 G HN 0.704 nan 8.290 nan 0.000 0.536 317 V N -0.874 118.802 119.914 -0.396 0.000 2.387 317 V HA 0.707 4.829 4.120 0.005 0.000 0.260 317 V C 0.042 175.897 176.094 -0.399 0.000 1.054 317 V CA -1.344 60.792 62.300 -0.273 0.000 0.967 317 V CB -0.403 31.351 31.823 -0.115 0.000 1.036 317 V HN 0.260 nan 8.190 nan 0.000 0.481 318 Y N 3.766 124.116 120.300 0.083 0.000 2.528 318 Y HA 0.563 5.115 4.550 0.005 0.000 0.335 318 Y C -0.151 175.822 175.900 0.121 0.000 1.093 318 Y CA -1.320 56.850 58.100 0.117 0.000 1.134 318 Y CB 1.690 40.200 38.460 0.084 0.000 1.253 318 Y HN 0.718 nan 8.280 nan 0.000 0.478 319 Y N 1.957 122.378 120.300 0.202 0.000 2.316 319 Y HA 0.311 4.864 4.550 0.004 0.000 0.331 319 Y C -0.571 175.348 175.900 0.033 0.000 1.083 319 Y CA -0.578 57.548 58.100 0.043 0.000 1.206 319 Y CB 0.744 39.229 38.460 0.042 0.000 1.195 319 Y HN 0.557 nan 8.280 nan 0.000 0.497 320 D N 8.378 128.363 120.400 -0.691 0.000 2.427 320 D HA 0.295 4.937 4.640 0.005 0.000 0.226 320 D C -2.117 173.620 176.300 -0.939 0.000 1.076 320 D CA -2.630 51.017 54.000 -0.588 0.000 0.849 320 D CB 1.975 42.589 40.800 -0.310 0.000 1.052 320 D HN 0.378 nan 8.370 nan 0.000 0.515 321 P HA -0.140 nan 4.420 nan 0.000 0.218 321 P C 1.079 178.241 177.300 -0.231 0.000 1.146 321 P CA 0.996 63.863 63.100 -0.388 0.000 0.813 321 P CB 0.223 31.900 31.700 -0.038 0.000 0.778 322 S N -3.027 112.544 115.700 -0.215 0.000 2.593 322 S HA 0.092 4.564 4.470 0.005 0.000 0.217 322 S C 0.790 175.299 174.600 -0.151 0.000 0.966 322 S CA 0.119 58.240 58.200 -0.132 0.000 0.914 322 S CB -0.468 62.677 63.200 -0.092 0.000 0.776 322 S HN -0.122 nan 8.310 nan 0.000 0.523 323 K N 1.852 122.114 120.400 -0.230 0.000 2.267 323 K HA 0.483 4.806 4.320 0.005 0.000 0.246 323 K C -0.985 175.491 176.600 -0.208 0.000 0.954 323 K CA -0.803 55.363 56.287 -0.202 0.000 0.824 323 K CB 0.751 33.123 32.500 -0.214 0.000 1.167 323 K HN 0.093 nan 8.250 nan 0.000 0.431 324 D N 0.989 121.285 120.400 -0.173 0.000 2.399 324 D HA 0.068 4.711 4.640 0.005 0.000 0.241 324 D C -0.326 175.824 176.300 -0.249 0.000 1.133 324 D CA -0.212 53.681 54.000 -0.178 0.000 0.890 324 D CB 0.618 41.323 40.800 -0.159 0.000 1.201 324 D HN 0.031 nan 8.370 nan 0.000 0.432 325 L N 3.069 124.135 121.223 -0.262 0.000 2.265 325 L HA 0.378 4.721 4.340 0.005 0.000 0.289 325 L C -0.360 176.252 176.870 -0.430 0.000 1.033 325 L CA -0.217 54.400 54.840 -0.372 0.000 0.814 325 L CB 0.527 42.374 42.059 -0.353 0.000 1.203 325 L HN 0.258 nan 8.230 nan 0.000 0.423 326 I N 3.520 123.733 120.570 -0.595 0.000 2.525 326 I HA 0.726 4.898 4.170 0.005 0.000 0.301 326 I C 0.019 175.733 176.117 -0.672 0.000 0.992 326 I CA -0.654 60.249 61.300 -0.662 0.000 1.162 326 I CB 1.828 39.309 38.000 -0.865 0.000 1.332 326 I HN 0.664 nan 8.210 nan 0.000 0.458 327 A N 5.125 127.614 122.820 -0.552 0.000 2.393 327 A HA 0.711 5.034 4.320 0.005 0.000 0.306 327 A C -0.937 176.509 177.584 -0.229 0.000 1.050 327 A CA -0.565 51.187 52.037 -0.476 0.000 0.724 327 A CB 1.299 19.703 19.000 -0.995 0.000 1.248 327 A HN 0.745 nan 8.150 nan 0.000 0.424 328 E N 1.632 121.818 120.200 -0.023 0.000 2.248 328 E HA 0.594 4.947 4.350 0.005 0.000 0.267 328 E C -1.231 175.428 176.600 0.098 0.000 0.877 328 E CA -0.493 55.946 56.400 0.063 0.000 0.759 328 E CB 2.409 32.189 29.700 0.134 0.000 1.182 328 E HN 0.608 nan 8.360 nan 0.000 0.418 329 I N 1.980 122.623 120.570 0.122 0.000 2.530 329 I HA 0.291 4.464 4.170 0.005 0.000 0.297 329 I C -0.675 175.575 176.117 0.222 0.000 1.011 329 I CA -0.932 60.485 61.300 0.195 0.000 1.107 329 I CB 1.889 39.996 38.000 0.180 0.000 1.285 329 I HN 0.339 nan 8.210 nan 0.000 0.436 330 Q N 4.063 124.026 119.800 0.271 0.000 2.356 330 Q HA 0.365 4.708 4.340 0.005 0.000 0.270 330 Q C -0.822 175.330 176.000 0.253 0.000 1.058 330 Q CA -0.770 55.159 55.803 0.210 0.000 0.802 330 Q CB 2.688 31.474 28.738 0.080 0.000 1.303 330 Q HN 0.351 nan 8.270 nan 0.000 0.444 331 K N 2.037 122.464 120.400 0.045 0.000 2.276 331 K HA 0.133 4.456 4.320 0.005 0.000 0.285 331 K C 0.055 176.423 176.600 -0.387 0.000 1.062 331 K CA -0.083 55.848 56.287 -0.593 0.000 0.918 331 K CB 0.722 32.838 32.500 -0.640 0.000 1.055 331 K HN 0.570 nan 8.250 nan 0.000 0.477 332 Q N 2.268 121.800 119.800 -0.446 0.000 2.226 332 Q HA 0.202 4.544 4.340 0.005 0.000 0.199 332 Q C 0.667 176.510 176.000 -0.263 0.000 0.945 332 Q CA 1.011 56.666 55.803 -0.247 0.000 0.861 332 Q CB 0.745 29.391 28.738 -0.153 0.000 0.953 332 Q HN 0.970 nan 8.270 nan 0.000 0.490 333 G N -0.131 108.450 108.800 -0.365 0.000 2.353 333 G HA2 -0.051 3.912 3.960 0.005 0.000 0.424 333 G HA3 -0.051 3.912 3.960 0.005 0.000 0.424 333 G C -1.123 173.653 174.900 -0.207 0.000 1.320 333 G CA -0.365 44.577 45.100 -0.263 0.000 0.995 333 G HN -0.000 nan 8.290 nan 0.000 0.580 334 Q N -1.702 118.018 119.800 -0.132 0.000 2.397 334 Q HA -0.223 4.119 4.340 0.005 0.000 0.253 334 Q C 1.607 177.569 176.000 -0.063 0.000 1.026 334 Q CA 2.881 58.635 55.803 -0.081 0.000 1.066 334 Q CB -2.007 26.693 28.738 -0.065 0.000 1.553 334 Q HN 2.972 nan 8.270 nan 0.000 0.538 335 G N -0.712 108.038 108.800 -0.083 0.000 2.132 335 G HA2 -0.280 3.683 3.960 0.005 0.000 0.228 335 G HA3 -0.280 3.683 3.960 0.005 0.000 0.228 335 G C -0.212 174.704 174.900 0.027 0.000 1.000 335 G CA 0.332 45.449 45.100 0.028 0.000 0.693 335 G HN 0.380 nan 8.290 nan 0.000 0.515 336 Q N -1.206 118.481 119.800 -0.188 0.000 2.340 336 Q HA 0.658 5.001 4.340 0.005 0.000 0.268 336 Q C -0.782 175.035 176.000 -0.304 0.000 1.031 336 Q CA -0.789 54.951 55.803 -0.105 0.000 0.804 336 Q CB 1.567 30.262 28.738 -0.072 0.000 1.286 336 Q HN 0.366 nan 8.270 nan 0.000 0.448 337 W N 0.633 122.024 121.300 0.152 0.000 2.882 337 W HA 0.592 5.255 4.660 0.004 0.000 0.345 337 W C -0.422 176.180 176.519 0.139 0.000 1.125 337 W CA -0.664 56.778 57.345 0.162 0.000 1.167 337 W CB 1.799 31.397 29.460 0.231 0.000 1.431 337 W HN 0.462 nan 8.180 nan 0.000 0.543 338 T N -0.410 114.335 114.554 0.320 0.000 2.848 338 T HA 0.713 5.066 4.350 0.005 0.000 0.285 338 T C -1.202 173.561 174.700 0.105 0.000 0.995 338 T CA -0.710 61.457 62.100 0.112 0.000 0.970 338 T CB 0.963 69.824 68.868 -0.012 0.000 0.976 338 T HN 0.450 nan 8.240 nan 0.000 0.441 339 Y N 0.701 121.003 120.300 0.004 0.000 2.602 339 Y HA 0.873 5.426 4.550 0.004 0.000 0.342 339 Y C -1.103 174.757 175.900 -0.066 0.000 1.029 339 Y CA -1.441 56.638 58.100 -0.035 0.000 1.080 339 Y CB 1.721 40.178 38.460 -0.004 0.000 1.284 339 Y HN 0.573 nan 8.280 nan 0.000 0.485 340 Q N 2.065 121.999 119.800 0.223 0.000 2.268 340 Q HA 0.552 4.894 4.340 0.005 0.000 0.266 340 Q C -1.616 174.538 176.000 0.256 0.000 1.006 340 Q CA -0.447 55.479 55.803 0.206 0.000 0.824 340 Q CB 2.961 31.786 28.738 0.145 0.000 1.306 340 Q HN 0.753 nan 8.270 nan 0.000 0.424 341 I N 3.917 124.630 120.570 0.239 0.000 2.339 341 I HA 0.572 4.745 4.170 0.005 0.000 0.290 341 I C -0.865 175.297 176.117 0.076 0.000 0.994 341 I CA -0.947 60.378 61.300 0.041 0.000 1.191 341 I CB 0.412 38.448 38.000 0.060 0.000 1.343 341 I HN 0.686 nan 8.210 nan 0.000 0.458 342 Y N 3.365 123.599 120.300 -0.110 0.000 2.728 342 Y HA 0.502 5.055 4.550 0.004 0.000 0.330 342 Y C -0.212 175.592 175.900 -0.160 0.000 1.234 342 Y CA -0.878 57.158 58.100 -0.107 0.000 1.070 342 Y CB 1.152 39.582 38.460 -0.050 0.000 1.300 342 Y HN 0.408 nan 8.280 nan 0.000 0.467 343 Q N -0.335 119.429 119.800 -0.061 0.000 2.254 343 Q HA 0.272 4.615 4.340 0.005 0.000 0.259 343 Q C -0.675 175.361 176.000 0.059 0.000 0.815 343 Q CA 0.030 55.737 55.803 -0.160 0.000 0.961 343 Q CB 1.893 30.528 28.738 -0.172 0.000 1.140 343 Q HN 0.707 nan 8.270 nan 0.000 0.502 344 E N 1.222 121.577 120.200 0.259 0.000 2.293 344 E HA 0.326 4.679 4.350 0.005 0.000 0.270 344 E C -2.720 173.891 176.600 0.018 0.000 0.879 344 E CA -2.664 53.814 56.400 0.130 0.000 0.756 344 E CB 2.190 31.902 29.700 0.021 0.000 1.208 344 E HN -0.220 nan 8.360 nan 0.000 0.428 345 P HA -0.057 nan 4.420 nan 0.000 0.261 345 P C -0.604 176.293 177.300 -0.672 0.000 1.173 345 P CA 0.959 63.589 63.100 -0.783 0.000 0.760 345 P CB -0.042 31.106 31.700 -0.920 0.000 0.783 346 F N -0.003 119.754 119.950 -0.322 0.000 2.666 346 F HA -0.297 4.232 4.527 0.004 0.000 0.458 346 F C 0.744 176.425 175.800 -0.199 0.000 0.561 346 F CA 0.620 58.479 58.000 -0.235 0.000 1.129 346 F CB -1.304 37.560 39.000 -0.226 0.000 1.751 346 F HN 0.347 nan 8.300 nan 0.000 0.275 347 K N 2.109 122.488 120.400 -0.035 0.000 2.403 347 K HA 0.216 4.539 4.320 0.005 0.000 0.235 347 K C -0.297 176.350 176.600 0.078 0.000 1.142 347 K CA -0.385 55.903 56.287 0.002 0.000 1.114 347 K CB 0.100 32.602 32.500 0.004 0.000 1.777 347 K HN 0.086 nan 8.250 nan 0.000 0.424 348 N N 2.094 120.849 118.700 0.091 0.000 2.513 348 N HA 0.049 4.791 4.740 0.005 0.000 0.268 348 N C 1.015 176.620 175.510 0.157 0.000 1.180 348 N CA 0.036 53.196 53.050 0.183 0.000 0.948 348 N CB 1.201 39.803 38.487 0.191 0.000 1.083 348 N HN 0.305 nan 8.380 nan 0.000 0.455 349 L N 0.756 122.091 121.223 0.186 0.000 2.307 349 L HA 0.112 4.455 4.340 0.005 0.000 0.211 349 L C 0.918 177.980 176.870 0.320 0.000 1.099 349 L CA 0.771 55.754 54.840 0.237 0.000 0.816 349 L CB 0.066 42.249 42.059 0.206 0.000 0.952 349 L HN 0.533 nan 8.230 nan 0.000 0.455 350 K N -0.563 120.018 120.400 0.301 0.000 2.579 350 K HA 0.401 4.724 4.320 0.005 0.000 0.284 350 K C -1.357 175.372 176.600 0.216 0.000 0.990 350 K CA -0.526 55.929 56.287 0.280 0.000 0.880 350 K CB 2.188 34.913 32.500 0.375 0.000 1.488 350 K HN -0.089 nan 8.250 nan 0.000 0.425 351 T N -0.923 113.697 114.554 0.110 0.000 2.982 351 T HA 0.778 5.131 4.350 0.005 0.000 0.321 351 T C -0.404 174.096 174.700 -0.333 0.000 1.229 351 T CA -0.470 61.586 62.100 -0.072 0.000 1.044 351 T CB 1.666 70.564 68.868 0.049 0.000 1.184 351 T HN 0.772 nan 8.240 nan 0.000 0.477 352 G N 0.697 108.903 108.800 -0.989 0.000 2.749 352 G HA2 0.734 4.696 3.960 0.005 0.000 0.300 352 G HA3 0.734 4.696 3.960 0.005 0.000 0.300 352 G C -1.877 172.601 174.900 -0.704 0.000 1.352 352 G CA -1.030 43.479 45.100 -0.986 0.000 0.789 352 G HN 0.826 nan 8.290 nan 0.000 0.509 353 K N -1.638 118.623 120.400 -0.231 0.000 2.480 353 K HA 0.731 5.054 4.320 0.005 0.000 0.258 353 K C -2.289 174.485 176.600 0.289 0.000 0.990 353 K CA -0.894 55.422 56.287 0.048 0.000 0.857 353 K CB 2.280 34.804 32.500 0.040 0.000 1.384 353 K HN 0.632 nan 8.250 nan 0.000 0.446 354 Y N 0.857 121.284 120.300 0.212 0.000 2.390 354 Y HA 0.650 5.203 4.550 0.004 0.000 0.324 354 Y C -1.737 174.320 175.900 0.262 0.000 1.151 354 Y CA -0.334 57.903 58.100 0.228 0.000 1.053 354 Y CB 1.606 40.214 38.460 0.246 0.000 1.277 354 Y HN 0.738 nan 8.280 nan 0.000 0.432 363 N N -1.176 117.475 118.700 -0.082 0.000 2.732 363 N HA 0.540 5.283 4.740 0.005 0.000 0.259 363 N C -0.118 175.394 175.510 0.004 0.000 1.402 363 N CA -0.789 52.228 53.050 -0.056 0.000 0.829 363 N CB 0.828 39.240 38.487 -0.125 0.000 1.495 363 N HN 0.421 nan 8.380 nan 0.000 0.511 364 D N -0.074 120.381 120.400 0.092 0.000 2.127 364 D HA -0.170 4.473 4.640 0.005 0.000 0.190 364 D C 1.718 178.118 176.300 0.167 0.000 1.000 364 D CA 1.660 55.818 54.000 0.264 0.000 0.839 364 D CB -0.364 40.598 40.800 0.269 0.000 0.955 364 D HN 0.367 nan 8.370 nan 0.000 0.446 365 V N 0.687 120.639 119.914 0.063 0.000 2.255 365 V HA -0.285 3.838 4.120 0.005 0.000 0.247 365 V C 2.425 178.441 176.094 -0.128 0.000 1.051 365 V CA 2.094 64.430 62.300 0.060 0.000 1.018 365 V CB -0.584 31.327 31.823 0.145 0.000 0.641 365 V HN 0.223 nan 8.190 nan 0.000 0.445 366 K N -0.168 119.911 120.400 -0.536 0.000 2.034 366 K HA -0.304 4.018 4.320 0.005 0.000 0.214 366 K C 2.243 178.669 176.600 -0.290 0.000 1.051 366 K CA 2.223 57.976 56.287 -0.890 0.000 0.931 366 K CB -0.247 31.599 32.500 -1.090 0.000 0.715 366 K HN 0.565 nan 8.250 nan 0.000 0.446 367 Q N 0.628 120.350 119.800 -0.130 0.000 1.985 367 Q HA -0.199 4.143 4.340 0.005 0.000 0.207 367 Q C 2.268 178.080 176.000 -0.313 0.000 0.996 367 Q CA 2.024 57.821 55.803 -0.011 0.000 0.851 367 Q CB -0.337 28.568 28.738 0.279 0.000 0.921 367 Q HN 0.371 nan 8.270 nan 0.000 0.418 368 L N 0.706 121.625 121.223 -0.507 0.000 2.010 368 L HA -0.303 4.040 4.340 0.005 0.000 0.219 368 L C 2.731 179.462 176.870 -0.232 0.000 1.077 368 L CA 2.160 56.618 54.840 -0.636 0.000 0.773 368 L CB -0.832 41.007 42.059 -0.366 0.000 0.892 368 L HN 0.568 nan 8.230 nan 0.000 0.436 369 T N -3.728 110.852 114.554 0.044 0.000 2.788 369 T HA -0.221 4.132 4.350 0.005 0.000 0.268 369 T C 1.522 176.220 174.700 -0.003 0.000 1.044 369 T CA 1.453 63.700 62.100 0.245 0.000 1.139 369 T CB -0.410 68.667 68.868 0.349 0.000 0.867 369 T HN 0.478 nan 8.240 nan 0.000 0.454 370 E N 1.515 121.632 120.200 -0.139 0.000 2.110 370 E HA 0.030 4.383 4.350 0.005 0.000 0.193 370 E C 2.664 178.916 176.600 -0.581 0.000 0.988 370 E CA 0.979 57.228 56.400 -0.251 0.000 0.804 370 E CB -0.372 29.287 29.700 -0.068 0.000 0.745 370 E HN 0.715 nan 8.360 nan 0.000 0.458 371 A N 1.102 123.399 122.820 -0.872 0.000 1.873 371 A HA -0.138 4.184 4.320 0.005 0.000 0.215 371 A C 2.548 179.826 177.584 -0.510 0.000 1.186 371 A CA 1.164 52.563 52.037 -1.064 0.000 0.616 371 A CB -0.774 17.571 19.000 -1.090 0.000 0.823 371 A HN 0.107 nan 8.150 nan 0.000 0.442 372 V N 0.243 119.964 119.914 -0.323 0.000 2.252 372 V HA -0.385 3.738 4.120 0.005 0.000 0.249 372 V C 2.683 178.685 176.094 -0.153 0.000 1.056 372 V CA 2.469 64.627 62.300 -0.237 0.000 1.022 372 V CB -1.109 30.554 31.823 -0.267 0.000 0.641 372 V HN 0.669 nan 8.190 nan 0.000 0.445 373 Q N -0.253 119.418 119.800 -0.214 0.000 2.135 373 Q HA -0.261 4.082 4.340 0.005 0.000 0.204 373 Q C 2.397 178.248 176.000 -0.249 0.000 0.981 373 Q CA 1.853 57.550 55.803 -0.176 0.000 0.856 373 Q CB -0.308 28.125 28.738 -0.509 0.000 0.902 373 Q HN 0.627 nan 8.270 nan 0.000 0.425 374 K N 1.215 121.343 120.400 -0.453 0.000 2.002 374 K HA -0.172 4.151 4.320 0.005 0.000 0.209 374 K C 1.941 178.309 176.600 -0.386 0.000 1.048 374 K CA 1.334 57.347 56.287 -0.455 0.000 0.930 374 K CB -0.127 32.121 32.500 -0.420 0.000 0.714 374 K HN 0.170 nan 8.250 nan 0.000 0.438 375 I N 1.151 121.505 120.570 -0.360 0.000 2.361 375 I HA -0.231 3.941 4.170 0.005 0.000 0.251 375 I C 2.122 178.127 176.117 -0.187 0.000 1.133 375 I CA 1.294 62.353 61.300 -0.402 0.000 1.413 375 I CB -0.303 37.433 38.000 -0.440 0.000 1.073 375 I HN 0.273 nan 8.210 nan 0.000 0.424 376 T N -0.296 114.263 114.554 0.008 0.000 2.701 376 T HA -0.157 4.196 4.350 0.005 0.000 0.263 376 T C 1.946 176.441 174.700 -0.342 0.000 1.040 376 T CA 1.972 64.002 62.100 -0.116 0.000 1.147 376 T CB -0.498 68.258 68.868 -0.187 0.000 0.865 376 T HN 0.297 nan 8.240 nan 0.000 0.426 377 T N 2.166 116.584 114.554 -0.227 0.000 2.685 377 T HA -0.170 4.183 4.350 0.005 0.000 0.268 377 T C 1.938 176.526 174.700 -0.186 0.000 1.034 377 T CA 1.511 63.557 62.100 -0.090 0.000 1.149 377 T CB -0.365 68.550 68.868 0.078 0.000 0.860 377 T HN 0.525 nan 8.240 nan 0.000 0.449 378 E N 0.520 120.539 120.200 -0.303 0.000 2.051 378 E HA -0.093 4.260 4.350 0.005 0.000 0.192 378 E C 2.675 179.126 176.600 -0.248 0.000 0.991 378 E CA 1.248 57.424 56.400 -0.374 0.000 0.799 378 E CB -0.137 29.183 29.700 -0.632 0.000 0.748 378 E HN 0.342 nan 8.360 nan 0.000 0.449 379 S N 0.922 116.519 115.700 -0.171 0.000 2.365 379 S HA -0.192 4.281 4.470 0.005 0.000 0.225 379 S C 2.044 176.570 174.600 -0.123 0.000 1.039 379 S CA 1.012 59.242 58.200 0.049 0.000 1.033 379 S CB -0.288 62.928 63.200 0.026 0.000 0.887 379 S HN 0.206 nan 8.310 nan 0.000 0.447 380 I N 1.089 121.462 120.570 -0.328 0.000 2.091 380 I HA -0.204 3.969 4.170 0.005 0.000 0.239 380 I C 2.243 178.174 176.117 -0.311 0.000 1.061 380 I CA 1.206 62.231 61.300 -0.459 0.000 1.317 380 I CB -0.680 36.885 38.000 -0.725 0.000 1.031 380 I HN 0.155 nan 8.210 nan 0.000 0.401 381 V N 1.097 120.834 119.914 -0.296 0.000 2.332 381 V HA -0.285 3.838 4.120 0.005 0.000 0.248 381 V C 2.222 178.267 176.094 -0.082 0.000 1.055 381 V CA 1.965 64.171 62.300 -0.157 0.000 1.038 381 V CB -0.436 31.387 31.823 -0.000 0.000 0.651 381 V HN 0.352 nan 8.190 nan 0.000 0.450 382 I N -2.018 118.370 120.570 -0.304 0.000 2.400 382 I HA -0.125 4.047 4.170 0.005 0.000 0.248 382 I C 2.132 177.775 176.117 -0.789 0.000 1.109 382 I CA 1.411 62.339 61.300 -0.619 0.000 1.425 382 I CB -0.185 37.040 38.000 -1.290 0.000 1.094 382 I HN 0.389 nan 8.210 nan 0.000 0.425 383 W N -0.092 120.851 121.300 -0.594 0.000 2.873 383 W HA 0.358 5.021 4.660 0.004 0.000 0.282 383 W C 1.420 177.254 176.519 -1.143 0.000 1.118 383 W CA 0.736 57.509 57.345 -0.953 0.000 1.480 383 W CB -0.075 28.848 29.460 -0.894 0.000 0.954 383 W HN 0.279 nan 8.180 nan 0.000 0.591 384 G N 1.936 110.326 108.800 -0.684 0.000 2.132 384 G HA2 -0.265 3.698 3.960 0.005 0.000 0.234 384 G HA3 -0.265 3.698 3.960 0.005 0.000 0.234 384 G C 0.013 174.931 174.900 0.031 0.000 0.989 384 G CA 0.675 45.617 45.100 -0.262 0.000 0.676 384 G HN 0.212 nan 8.290 nan 0.000 0.522 385 K N -0.015 120.343 120.400 -0.071 0.000 2.509 385 K HA 0.680 5.002 4.320 0.005 0.000 0.266 385 K C 0.202 176.721 176.600 -0.136 0.000 0.987 385 K CA -0.028 56.267 56.287 0.013 0.000 0.868 385 K CB 1.438 33.988 32.500 0.083 0.000 1.421 385 K HN 0.346 nan 8.250 nan 0.000 0.444 386 T N 0.126 114.623 114.554 -0.095 0.000 2.928 386 T HA 0.562 4.914 4.350 0.005 0.000 0.284 386 T C -2.533 172.118 174.700 -0.080 0.000 1.008 386 T CA -1.670 60.351 62.100 -0.132 0.000 1.057 386 T CB 1.338 70.161 68.868 -0.075 0.000 1.018 386 T HN 0.288 nan 8.240 nan 0.000 0.493 387 P HA 0.392 nan 4.420 nan 0.000 0.278 387 P C -0.881 176.348 177.300 -0.118 0.000 1.266 387 P CA -0.884 62.068 63.100 -0.247 0.000 0.807 387 P CB 0.504 31.874 31.700 -0.551 0.000 1.094 388 K N 1.989 122.271 120.400 -0.197 0.000 2.334 388 K HA 0.339 4.661 4.320 0.005 0.000 0.265 388 K C -1.083 175.449 176.600 -0.113 0.000 1.039 388 K CA -0.630 55.610 56.287 -0.079 0.000 0.920 388 K CB -0.561 31.865 32.500 -0.123 0.000 1.160 388 K HN 0.270 nan 8.250 nan 0.000 0.451 389 F N 2.201 122.073 119.950 -0.130 0.000 2.410 389 F HA 0.297 4.827 4.527 0.004 0.000 0.334 389 F C 0.997 176.686 175.800 -0.186 0.000 1.134 389 F CA 0.091 58.006 58.000 -0.141 0.000 1.227 389 F CB 0.772 39.702 39.000 -0.117 0.000 1.194 389 F HN 0.164 nan 8.300 nan 0.000 0.571 390 K N 3.557 123.963 120.400 0.011 0.000 2.535 390 K HA 0.495 4.818 4.320 0.005 0.000 0.253 390 K C -1.363 175.191 176.600 -0.076 0.000 0.953 390 K CA -0.414 55.829 56.287 -0.074 0.000 0.863 390 K CB 1.372 33.858 32.500 -0.022 0.000 1.111 390 K HN 0.446 nan 8.250 nan 0.000 0.431 391 L N 4.289 125.377 121.223 -0.224 0.000 2.322 391 L HA 0.485 4.828 4.340 0.005 0.000 0.279 391 L C -2.033 174.822 176.870 -0.025 0.000 1.036 391 L CA -2.126 52.593 54.840 -0.202 0.000 0.807 391 L CB 1.354 43.092 42.059 -0.535 0.000 1.226 391 L HN 0.384 nan 8.230 nan 0.000 0.433 392 P HA 0.381 nan 4.420 nan 0.000 0.226 392 P C -0.726 176.677 177.300 0.171 0.000 1.832 392 P CA 0.067 63.252 63.100 0.141 0.000 1.092 392 P CB 0.836 32.653 31.700 0.195 0.000 1.873 393 I N 0.069 120.739 120.570 0.168 0.000 2.842 393 I HA 0.190 4.363 4.170 0.005 0.000 0.296 393 I C -1.284 174.896 176.117 0.105 0.000 1.538 393 I CA -0.854 60.547 61.300 0.168 0.000 0.994 393 I CB 2.666 40.794 38.000 0.215 0.000 1.372 393 I HN -0.042 nan 8.210 nan 0.000 0.478 394 Q N 4.627 124.446 119.800 0.032 0.000 2.288 394 Q HA 0.184 4.526 4.340 0.005 0.000 0.254 394 Q C 0.585 176.383 176.000 -0.336 0.000 0.932 394 Q CA -0.224 55.519 55.803 -0.100 0.000 0.902 394 Q CB 1.781 30.508 28.738 -0.018 0.000 1.203 394 Q HN 0.486 nan 8.270 nan 0.000 0.415 395 K N 2.297 122.265 120.400 -0.720 0.000 2.052 395 K HA -0.310 4.013 4.320 0.005 0.000 0.215 395 K C 1.158 177.481 176.600 -0.462 0.000 1.053 395 K CA 2.229 57.876 56.287 -1.066 0.000 0.934 395 K CB 0.188 32.194 32.500 -0.823 0.000 0.717 395 K HN 0.534 nan 8.250 nan 0.000 0.450 396 E N -0.277 119.822 120.200 -0.168 0.000 2.130 396 E HA -0.160 4.193 4.350 0.005 0.000 0.196 396 E C 1.943 178.547 176.600 0.006 0.000 0.998 396 E CA 1.944 58.364 56.400 0.034 0.000 0.806 396 E CB -0.345 29.457 29.700 0.169 0.000 0.738 396 E HN 0.409 nan 8.360 nan 0.000 0.459 397 T N 0.214 114.791 114.554 0.038 0.000 2.737 397 T HA -0.159 4.193 4.350 0.005 0.000 0.265 397 T C 1.334 176.140 174.700 0.176 0.000 1.038 397 T CA 1.066 63.274 62.100 0.180 0.000 1.144 397 T CB -0.444 68.563 68.868 0.232 0.000 0.866 397 T HN 0.396 nan 8.240 nan 0.000 0.434 398 W N 2.395 123.623 121.300 -0.121 0.000 2.333 398 W HA -0.160 4.502 4.660 0.004 0.000 0.316 398 W C 1.925 178.356 176.519 -0.146 0.000 1.215 398 W CA 1.354 58.608 57.345 -0.151 0.000 1.278 398 W CB -0.199 29.061 29.460 -0.333 0.000 1.154 398 W HN 0.210 nan 8.180 nan 0.000 0.486 399 E N -0.106 119.898 120.200 -0.326 0.000 2.130 399 E HA -0.195 4.157 4.350 0.005 0.000 0.196 399 E C 2.010 178.283 176.600 -0.545 0.000 0.998 399 E CA 2.238 58.228 56.400 -0.684 0.000 0.806 399 E CB -0.979 27.600 29.700 -1.868 0.000 0.738 399 E HN 0.259 nan 8.360 nan 0.000 0.459 400 T N -0.593 113.726 114.554 -0.392 0.000 2.737 400 T HA -0.135 4.218 4.350 0.005 0.000 0.265 400 T C 1.368 175.631 174.700 -0.728 0.000 1.038 400 T CA 1.412 63.219 62.100 -0.488 0.000 1.144 400 T CB -0.237 68.289 68.868 -0.570 0.000 0.866 400 T HN 0.333 nan 8.240 nan 0.000 0.434 401 W N 0.401 121.598 121.300 -0.173 0.000 2.993 401 W HA 0.264 4.927 4.660 0.004 0.000 0.290 401 W C 2.055 178.339 176.519 -0.392 0.000 1.203 401 W CA -1.109 56.097 57.345 -0.231 0.000 1.582 401 W CB -0.273 29.181 29.460 -0.010 0.000 1.033 401 W HN 0.320 nan 8.180 nan 0.000 0.594 402 W N 1.853 122.796 121.300 -0.595 0.000 2.305 402 W HA -0.268 4.394 4.660 0.004 0.000 0.308 402 W C 1.544 177.833 176.519 -0.385 0.000 1.226 402 W CA 2.448 59.319 57.345 -0.790 0.000 1.253 402 W CB -1.964 26.465 29.460 -1.719 0.000 1.146 402 W HN -0.015 nan 8.180 nan 0.000 0.507 403 T N -1.240 112.511 114.554 -1.339 0.000 3.098 403 T HA -0.124 4.229 4.350 0.005 0.000 0.266 403 T C 1.373 175.783 174.700 -0.482 0.000 1.145 403 T CA 1.353 62.791 62.100 -1.103 0.000 1.092 403 T CB -0.322 67.845 68.868 -1.169 0.000 0.908 403 T HN 0.106 nan 8.240 nan 0.000 0.526 404 E N 0.398 120.301 120.200 -0.496 0.000 2.371 404 E HA 0.056 4.409 4.350 0.005 0.000 0.194 404 E C 0.635 176.883 176.600 -0.587 0.000 1.012 404 E CA 0.734 56.815 56.400 -0.532 0.000 0.860 404 E CB -0.011 29.268 29.700 -0.702 0.000 0.811 404 E HN 0.839 nan 8.360 nan 0.000 0.502 405 Y N -2.264 118.076 120.300 0.067 0.000 2.432 405 Y HA 0.147 4.700 4.550 0.004 0.000 0.252 405 Y C 0.992 176.992 175.900 0.166 0.000 1.097 405 Y CA -0.903 57.258 58.100 0.101 0.000 1.250 405 Y CB 0.409 38.927 38.460 0.096 0.000 1.245 405 Y HN -0.014 nan 8.280 nan 0.000 0.522 406 W N 3.771 125.106 121.300 0.058 0.000 2.181 406 W HA 0.069 4.732 4.660 0.004 0.000 0.335 406 W C 0.172 176.687 176.519 -0.007 0.000 1.310 406 W CA 0.935 58.344 57.345 0.106 0.000 1.226 406 W CB 0.926 30.429 29.460 0.072 0.000 1.155 406 W HN 0.280 nan 8.180 nan 0.000 0.565 407 Q N 2.937 122.500 119.800 -0.396 0.000 2.101 407 Q HA 0.159 4.502 4.340 0.005 0.000 0.236 407 Q C 0.509 176.065 176.000 -0.741 0.000 0.772 407 Q CA -0.198 55.269 55.803 -0.560 0.000 0.944 407 Q CB 1.159 29.339 28.738 -0.930 0.000 1.171 407 Q HN 0.426 nan 8.270 nan 0.000 0.463 408 A N 1.109 123.393 122.820 -0.894 0.000 2.386 408 A HA 0.196 4.519 4.320 0.005 0.000 0.246 408 A C 1.206 178.577 177.584 -0.354 0.000 1.089 408 A CA 0.580 52.092 52.037 -0.875 0.000 0.790 408 A CB 0.289 18.278 19.000 -1.684 0.000 1.042 408 A HN 0.272 nan 8.150 nan 0.000 0.497 409 T N -2.050 112.203 114.554 -0.502 0.000 3.044 409 T HA 0.160 4.513 4.350 0.005 0.000 0.250 409 T C 0.435 175.214 174.700 0.131 0.000 1.081 409 T CA 0.013 62.057 62.100 -0.093 0.000 1.040 409 T CB -0.243 68.595 68.868 -0.051 0.000 0.962 409 T HN 0.683 nan 8.240 nan 0.000 0.506 410 W N 0.571 122.159 121.300 0.481 0.000 2.578 410 W HA 0.765 5.427 4.660 0.004 0.000 0.364 410 W C -0.990 175.850 176.519 0.535 0.000 1.144 410 W CA -1.802 55.818 57.345 0.459 0.000 1.242 410 W CB 0.688 30.445 29.460 0.496 0.000 1.382 410 W HN -0.114 nan 8.180 nan 0.000 0.625 411 I N 3.017 124.014 120.570 0.713 0.000 2.497 411 I HA 0.172 4.344 4.170 0.005 0.000 0.284 411 I C -2.038 174.160 176.117 0.135 0.000 1.060 411 I CA -2.163 59.342 61.300 0.342 0.000 1.071 411 I CB 2.021 39.977 38.000 -0.075 0.000 1.216 411 I HN -0.069 nan 8.210 nan 0.000 0.442 412 P HA 0.167 nan 4.420 nan 0.000 0.273 412 P C -0.518 176.593 177.300 -0.315 0.000 1.250 412 P CA -0.182 62.948 63.100 0.050 0.000 0.793 412 P CB 1.102 32.939 31.700 0.228 0.000 1.011 413 E N -0.258 119.826 120.200 -0.194 0.000 2.319 413 E HA 0.377 4.729 4.350 0.005 0.000 0.268 413 E C -0.863 175.594 176.600 -0.240 0.000 1.050 413 E CA -0.218 55.964 56.400 -0.365 0.000 0.878 413 E CB 0.531 30.122 29.700 -0.182 0.000 1.066 413 E HN 0.431 nan 8.360 nan 0.000 0.406 414 W N 0.872 122.029 121.300 -0.237 0.000 3.074 414 W HA 0.455 5.119 4.660 0.006 0.000 0.332 414 W C -1.271 174.899 176.519 -0.581 0.000 1.253 414 W CA -1.010 56.080 57.345 -0.424 0.000 1.180 414 W CB 0.060 29.117 29.460 -0.672 0.000 1.445 414 W HN 0.524 nan 8.180 nan 0.000 0.573 415 E N 0.310 120.244 120.200 -0.442 0.000 2.446 415 E HA 0.775 5.127 4.350 0.005 0.000 0.276 415 E C -1.896 174.123 176.600 -0.968 0.000 0.969 415 E CA -1.058 54.994 56.400 -0.581 0.000 0.800 415 E CB 2.455 32.046 29.700 -0.182 0.000 1.341 415 E HN 0.266 nan 8.360 nan 0.000 0.460 416 F N 0.523 120.438 119.950 -0.058 0.000 2.495 416 F HA 0.590 5.120 4.527 0.005 0.000 0.327 416 F C 0.005 175.789 175.800 -0.025 0.000 1.103 416 F CA -0.812 57.138 58.000 -0.084 0.000 0.949 416 F CB 2.103 41.043 39.000 -0.100 0.000 1.142 416 F HN 0.477 nan 8.300 nan 0.000 0.457 417 V N -0.731 119.253 119.914 0.117 0.000 3.141 417 V HA 0.613 4.736 4.120 0.005 0.000 0.312 417 V C -1.051 175.096 176.094 0.090 0.000 1.157 417 V CA -1.077 61.276 62.300 0.089 0.000 1.041 417 V CB 2.310 34.166 31.823 0.054 0.000 1.071 417 V HN 0.674 nan 8.190 nan 0.000 0.441 418 N N 1.268 120.012 118.700 0.073 0.000 2.817 418 N HA 0.288 5.031 4.740 0.005 0.000 0.234 418 N C -0.238 175.302 175.510 0.049 0.000 1.066 418 N CA -0.205 52.882 53.050 0.060 0.000 0.926 418 N CB 1.137 39.655 38.487 0.051 0.000 1.176 418 N HN 0.849 nan 8.380 nan 0.000 0.506 419 T N 2.890 117.475 114.554 0.051 0.000 2.800 419 T HA 0.042 4.394 4.350 0.005 0.000 0.283 419 T C -2.127 172.573 174.700 0.001 0.000 0.999 419 T CA -0.117 62.006 62.100 0.037 0.000 1.176 419 T CB 0.066 68.960 68.868 0.044 0.000 0.973 419 T HN 0.178 nan 8.240 nan 0.000 0.519 420 P HA 0.226 nan 4.420 nan 0.000 0.276 420 P C -1.863 175.353 177.300 -0.140 0.000 1.264 420 P CA -1.511 61.552 63.100 -0.061 0.000 0.769 420 P CB 0.615 32.290 31.700 -0.043 0.000 0.840 421 P HA -0.188 nan 4.420 nan 0.000 0.219 421 P C 1.093 178.177 177.300 -0.359 0.000 1.145 421 P CA 1.243 64.224 63.100 -0.198 0.000 0.813 421 P CB -0.015 31.592 31.700 -0.154 0.000 0.771 422 L N -1.608 119.302 121.223 -0.522 0.000 2.049 422 L HA -0.086 4.257 4.340 0.005 0.000 0.203 422 L C 2.430 178.505 176.870 -1.324 0.000 1.074 422 L CA 0.982 55.169 54.840 -1.088 0.000 0.749 422 L CB -1.196 40.075 42.059 -1.314 0.000 0.907 422 L HN -0.125 nan 8.230 nan 0.000 0.439 423 V N 0.676 120.152 119.914 -0.730 0.000 2.324 423 V HA -0.362 3.761 4.120 0.005 0.000 0.250 423 V C 2.685 178.707 176.094 -0.120 0.000 1.060 423 V CA 2.359 64.486 62.300 -0.288 0.000 1.042 423 V CB -0.398 31.462 31.823 0.063 0.000 0.650 423 V HN 0.493 nan 8.190 nan 0.000 0.450 424 K N -0.443 119.873 120.400 -0.139 0.000 2.057 424 K HA -0.197 4.125 4.320 0.005 0.000 0.207 424 K C 2.268 178.808 176.600 -0.100 0.000 1.049 424 K CA 2.213 58.475 56.287 -0.042 0.000 0.931 424 K CB -0.380 32.067 32.500 -0.087 0.000 0.714 424 K HN 0.592 nan 8.250 nan 0.000 0.440 425 L N 0.261 121.305 121.223 -0.297 0.000 2.131 425 L HA -0.143 4.200 4.340 0.005 0.000 0.210 425 L C 1.542 178.316 176.870 -0.160 0.000 1.092 425 L CA 1.048 55.718 54.840 -0.284 0.000 0.759 425 L CB -0.220 41.553 42.059 -0.477 0.000 0.903 425 L HN 0.360 nan 8.230 nan 0.000 0.435 426 W N -0.766 120.303 121.300 -0.384 0.000 3.180 426 W HA 0.090 4.754 4.660 0.006 0.000 0.254 426 W C 0.162 176.301 176.519 -0.633 0.000 1.318 426 W CA -0.422 56.521 57.345 -0.670 0.000 1.608 426 W CB -0.884 27.669 29.460 -1.512 0.000 1.124 426 W HN 0.085 nan 8.180 nan 0.000 0.694 427 Y N 0.129 120.436 120.300 0.010 0.000 2.587 427 Y HA 0.380 4.932 4.550 0.004 0.000 0.337 427 Y C 0.962 176.886 175.900 0.040 0.000 1.065 427 Y CA -1.410 56.724 58.100 0.057 0.000 1.126 427 Y CB 0.530 39.020 38.460 0.051 0.000 1.279 427 Y HN -0.122 nan 8.280 nan 0.000 0.489 428 Q N 0.000 119.947 119.800 0.246 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 428 Q CA 0.000 55.882 55.803 0.131 0.000 1.022 428 Q CB 0.000 28.791 28.738 0.088 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481