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 2opq_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFXXXXXXX XHPAGIKKKK DATA SEQUENCE SVTVLDVGDA 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 ARXXXXXTND 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 0.000 176.140 176.117 0.039 0.000 1.063 5 I CA 0.000 61.322 61.300 0.037 0.000 1.566 5 I CB 0.000 38.028 38.000 0.047 0.000 1.214 6 E N 3.998 124.219 120.200 0.035 0.000 2.227 6 E HA 0.633 4.985 4.350 0.004 0.000 0.268 6 E C -0.116 176.509 176.600 0.043 0.000 0.990 6 E CA -0.135 56.287 56.400 0.037 0.000 0.856 6 E CB 1.550 31.268 29.700 0.031 0.000 1.159 6 E HN 0.591 nan 8.360 nan 0.000 0.401 7 T N -1.566 113.018 114.554 0.049 0.000 2.810 7 T HA 0.533 4.886 4.350 0.004 0.000 0.277 7 T C -0.215 174.516 174.700 0.051 0.000 0.973 7 T CA -0.810 61.324 62.100 0.057 0.000 0.949 7 T CB 0.717 69.625 68.868 0.067 0.000 1.075 7 T HN 0.122 nan 8.240 nan 0.000 0.537 8 V N 3.179 123.127 119.914 0.056 0.000 2.357 8 V HA 0.391 4.514 4.120 0.004 0.000 0.284 8 V C -2.131 174.000 176.094 0.062 0.000 1.018 8 V CA -2.075 60.257 62.300 0.053 0.000 0.841 8 V CB 1.128 32.980 31.823 0.048 0.000 0.991 8 V HN 0.848 nan 8.190 nan 0.000 0.437 9 P HA 0.071 nan 4.420 nan 0.000 0.261 9 P C -0.708 176.631 177.300 0.065 0.000 1.203 9 P CA 0.419 63.560 63.100 0.068 0.000 0.767 9 P CB 0.795 32.530 31.700 0.058 0.000 0.785 10 V N 5.262 125.212 119.914 0.060 0.000 2.604 10 V HA 0.429 4.552 4.120 0.004 0.000 0.305 10 V C 0.353 176.504 176.094 0.095 0.000 1.043 10 V CA -0.611 61.692 62.300 0.005 0.000 0.888 10 V CB 2.385 34.108 31.823 -0.165 0.000 0.995 10 V HN 0.438 nan 8.190 nan 0.000 0.429 11 K N 3.410 123.868 120.400 0.096 0.000 2.350 11 K HA 0.699 5.022 4.320 0.004 0.000 0.241 11 K C -0.833 175.889 176.600 0.204 0.000 0.994 11 K CA -0.809 55.596 56.287 0.198 0.000 0.839 11 K CB 2.730 35.285 32.500 0.091 0.000 1.244 11 K HN 0.390 nan 8.250 nan 0.000 0.443 12 L N 1.174 122.507 121.223 0.183 0.000 2.490 12 L HA 0.296 4.639 4.340 0.004 0.000 0.245 12 L C 0.858 177.732 176.870 0.006 0.000 1.185 12 L CA -0.600 54.288 54.840 0.079 0.000 0.813 12 L CB 0.210 42.201 42.059 -0.113 0.000 1.233 12 L HN 0.334 nan 8.230 nan 0.000 0.489 13 K N 0.569 120.956 120.400 -0.023 0.000 2.380 13 K HA 0.133 4.456 4.320 0.004 0.000 0.267 13 K C -2.263 174.321 176.600 -0.027 0.000 0.990 13 K CA -1.384 54.879 56.287 -0.040 0.000 0.946 13 K CB -0.078 32.398 32.500 -0.040 0.000 0.937 13 K HN 0.234 nan 8.250 nan 0.000 0.491 14 P HA -0.123 nan 4.420 nan 0.000 0.262 14 P C 0.613 177.909 177.300 -0.007 0.000 1.182 14 P CA 1.172 64.266 63.100 -0.011 0.000 0.761 14 P CB 0.447 32.139 31.700 -0.013 0.000 0.795 15 G N 2.357 111.159 108.800 0.003 0.000 2.377 15 G HA2 -0.301 3.662 3.960 0.004 0.000 0.250 15 G HA3 -0.301 3.662 3.960 0.004 0.000 0.250 15 G C 0.435 175.337 174.900 0.004 0.000 1.039 15 G CA 0.020 45.125 45.100 0.008 0.000 0.625 15 G HN 0.453 nan 8.290 nan 0.000 0.526 16 M N 0.844 120.437 119.600 -0.013 0.000 2.240 16 M HA 0.424 4.906 4.480 0.004 0.000 0.317 16 M C 0.407 176.678 176.300 -0.049 0.000 1.087 16 M CA 0.570 55.853 55.300 -0.028 0.000 1.176 16 M CB 0.374 32.945 32.600 -0.049 0.000 1.439 16 M HN 0.380 nan 8.290 nan 0.000 0.452 17 D N -0.166 120.206 120.400 -0.047 0.000 2.553 17 D HA 0.604 5.246 4.640 0.004 0.000 0.249 17 D C -0.331 175.857 176.300 -0.188 0.000 1.062 17 D CA -0.295 53.681 54.000 -0.040 0.000 1.085 17 D CB 1.352 42.226 40.800 0.123 0.000 1.350 17 D HN 0.652 nan 8.370 nan 0.000 0.575 18 G N -0.052 108.587 108.800 -0.269 0.000 2.606 18 G HA2 0.418 4.380 3.960 0.004 0.000 0.252 18 G HA3 0.418 4.380 3.960 0.004 0.000 0.252 18 G C -2.217 172.698 174.900 0.025 0.000 1.206 18 G CA -0.865 43.890 45.100 -0.575 0.000 0.861 18 G HN 0.458 nan 8.290 nan 0.000 0.561 19 P HA 0.259 nan 4.420 nan 0.000 0.275 19 P C -0.869 176.606 177.300 0.290 0.000 1.228 19 P CA -0.201 62.999 63.100 0.166 0.000 0.786 19 P CB 1.252 33.038 31.700 0.142 0.000 0.927 20 K N 1.430 121.957 120.400 0.212 0.000 3.309 20 K HA 0.274 4.597 4.320 0.004 0.000 0.187 20 K C -0.572 176.104 176.600 0.128 0.000 1.085 20 K CA -0.526 55.864 56.287 0.172 0.000 0.867 20 K CB 0.964 33.538 32.500 0.124 0.000 0.846 20 K HN 0.191 nan 8.250 nan 0.000 0.522 21 V N 1.865 121.863 119.914 0.139 0.000 2.508 21 V HA 0.065 4.188 4.120 0.004 0.000 0.281 21 V C 0.601 176.767 176.094 0.121 0.000 1.041 21 V CA -0.347 62.033 62.300 0.133 0.000 1.016 21 V CB 0.789 32.699 31.823 0.145 0.000 0.984 21 V HN 0.354 nan 8.190 nan 0.000 0.478 22 K N 3.361 123.835 120.400 0.122 0.000 2.382 22 K HA 0.112 4.434 4.320 0.004 0.000 0.275 22 K C 0.097 176.771 176.600 0.124 0.000 1.009 22 K CA -0.159 56.188 56.287 0.101 0.000 0.970 22 K CB 0.432 32.988 32.500 0.093 0.000 0.934 22 K HN 0.688 nan 8.250 nan 0.000 0.479 23 Q N 4.612 124.451 119.800 0.065 0.000 2.337 23 Q HA 0.058 4.401 4.340 0.004 0.000 0.255 23 Q C -1.364 174.681 176.000 0.075 0.000 0.997 23 Q CA -0.311 55.521 55.803 0.047 0.000 0.925 23 Q CB 0.432 29.158 28.738 -0.020 0.000 1.212 23 Q HN 0.566 nan 8.270 nan 0.000 0.436 24 W N 7.810 129.135 121.300 0.042 0.000 2.223 24 W HA 0.170 4.832 4.660 0.003 0.000 0.334 24 W C -2.249 174.275 176.519 0.009 0.000 1.334 24 W CA -1.562 55.840 57.345 0.096 0.000 1.246 24 W CB 0.688 30.313 29.460 0.275 0.000 1.184 24 W HN 0.565 nan 8.180 nan 0.000 0.563 25 P HA 0.099 nan 4.420 nan 0.000 0.268 25 P C -0.831 176.494 177.300 0.042 0.000 1.205 25 P CA 0.473 63.487 63.100 -0.143 0.000 0.771 25 P CB 1.171 32.710 31.700 -0.268 0.000 0.858 26 L N 1.500 122.711 121.223 -0.020 0.000 2.303 26 L HA 0.482 4.825 4.340 0.004 0.000 0.266 26 L C 1.071 177.895 176.870 -0.078 0.000 1.011 26 L CA -0.972 53.851 54.840 -0.028 0.000 0.818 26 L CB 1.677 43.690 42.059 -0.077 0.000 1.326 26 L HN 0.348 nan 8.230 nan 0.000 0.435 27 T N -3.104 111.386 114.554 -0.107 0.000 2.851 27 T HA 0.076 4.428 4.350 0.004 0.000 0.298 27 T C 0.943 175.568 174.700 -0.126 0.000 0.977 27 T CA -0.444 61.585 62.100 -0.118 0.000 1.126 27 T CB 0.909 69.694 68.868 -0.139 0.000 0.916 27 T HN 0.841 nan 8.240 nan 0.000 0.529 28 E N 1.574 121.715 120.200 -0.099 0.000 2.393 28 E HA -0.298 4.055 4.350 0.004 0.000 0.201 28 E C 1.570 178.098 176.600 -0.120 0.000 1.025 28 E CA 1.443 57.786 56.400 -0.096 0.000 0.856 28 E CB -0.095 29.566 29.700 -0.066 0.000 0.771 28 E HN 0.912 nan 8.360 nan 0.000 0.526 29 E N 1.017 121.134 120.200 -0.138 0.000 2.076 29 E HA -0.157 4.196 4.350 0.004 0.000 0.190 29 E C 1.637 178.010 176.600 -0.377 0.000 0.979 29 E CA 0.733 57.028 56.400 -0.175 0.000 0.807 29 E CB 0.192 29.827 29.700 -0.109 0.000 0.761 29 E HN 0.128 nan 8.360 nan 0.000 0.454 30 K N 0.558 120.717 120.400 -0.402 0.000 2.103 30 K HA -0.027 4.295 4.320 0.004 0.000 0.204 30 K C 2.237 178.617 176.600 -0.366 0.000 1.052 30 K CA 0.560 56.532 56.287 -0.526 0.000 0.945 30 K CB -0.192 32.086 32.500 -0.370 0.000 0.722 30 K HN 0.305 nan 8.250 nan 0.000 0.443 31 I N 1.405 121.832 120.570 -0.238 0.000 2.179 31 I HA -0.277 3.896 4.170 0.004 0.000 0.242 31 I C 2.378 178.403 176.117 -0.153 0.000 1.088 31 I CA 1.285 62.488 61.300 -0.162 0.000 1.357 31 I CB -0.208 37.723 38.000 -0.114 0.000 1.051 31 I HN 0.160 nan 8.210 nan 0.000 0.409 32 K N 0.810 121.116 120.400 -0.158 0.000 2.074 32 K HA -0.232 4.091 4.320 0.004 0.000 0.209 32 K C 2.223 178.740 176.600 -0.138 0.000 1.048 32 K CA 1.693 57.910 56.287 -0.117 0.000 0.926 32 K CB -0.294 32.150 32.500 -0.093 0.000 0.713 32 K HN 0.339 nan 8.250 nan 0.000 0.444 33 A N 1.503 124.159 122.820 -0.273 0.000 1.851 33 A HA -0.202 4.120 4.320 0.004 0.000 0.216 33 A C 2.069 179.562 177.584 -0.151 0.000 1.195 33 A CA 1.368 53.229 52.037 -0.294 0.000 0.622 33 A CB -0.715 17.809 19.000 -0.795 0.000 0.831 33 A HN 0.143 nan 8.150 nan 0.000 0.444 34 L N -0.230 120.890 121.223 -0.173 0.000 2.051 34 L HA -0.190 4.152 4.340 0.004 0.000 0.214 34 L C 2.661 179.515 176.870 -0.026 0.000 1.076 34 L CA 1.713 56.499 54.840 -0.089 0.000 0.758 34 L CB -0.978 41.028 42.059 -0.089 0.000 0.890 34 L HN 0.229 nan 8.230 nan 0.000 0.433 35 V N -0.565 119.337 119.914 -0.021 0.000 2.261 35 V HA -0.330 3.793 4.120 0.004 0.000 0.246 35 V C 2.543 178.646 176.094 0.014 0.000 1.047 35 V CA 1.940 64.253 62.300 0.022 0.000 1.015 35 V CB -0.580 31.246 31.823 0.005 0.000 0.642 35 V HN 0.587 nan 8.190 nan 0.000 0.446 36 E N 0.086 120.284 120.200 -0.003 0.000 2.085 36 E HA -0.234 4.118 4.350 0.004 0.000 0.194 36 E C 2.181 178.781 176.600 -0.000 0.000 0.994 36 E CA 1.915 58.319 56.400 0.007 0.000 0.801 36 E CB -0.204 29.509 29.700 0.021 0.000 0.743 36 E HN 0.614 nan 8.360 nan 0.000 0.453 37 I N 0.522 121.088 120.570 -0.008 0.000 2.142 37 I HA -0.323 3.850 4.170 0.004 0.000 0.240 37 I C 2.563 178.633 176.117 -0.079 0.000 1.078 37 I CA 0.958 62.244 61.300 -0.022 0.000 1.343 37 I CB -0.367 37.626 38.000 -0.013 0.000 1.046 37 I HN 0.361 nan 8.210 nan 0.000 0.405 38 C N 0.330 119.565 119.300 -0.108 0.000 2.432 38 C HA -0.113 4.349 4.460 0.004 0.000 0.280 38 C C 2.987 177.849 174.990 -0.213 0.000 1.353 38 C CA 1.150 60.008 59.018 -0.266 0.000 1.766 38 C CB -1.145 26.375 27.740 -0.368 0.000 1.924 38 C HN 0.526 nan 8.230 nan 0.000 0.509 39 T N 0.437 114.961 114.554 -0.050 0.000 2.708 39 T HA -0.158 4.195 4.350 0.004 0.000 0.266 39 T C 1.871 176.547 174.700 -0.039 0.000 1.037 39 T CA 1.321 63.422 62.100 0.003 0.000 1.146 39 T CB -0.215 68.666 68.868 0.022 0.000 0.865 39 T HN 0.534 nan 8.240 nan 0.000 0.435 40 E N 0.946 121.115 120.200 -0.051 0.000 2.047 40 E HA 0.003 4.356 4.350 0.004 0.000 0.191 40 E C 2.242 178.787 176.600 -0.092 0.000 0.987 40 E CA 0.901 57.270 56.400 -0.051 0.000 0.799 40 E CB -0.310 29.372 29.700 -0.031 0.000 0.752 40 E HN 0.533 nan 8.360 nan 0.000 0.449 41 M N 0.284 119.793 119.600 -0.152 0.000 2.267 41 M HA -0.181 4.301 4.480 0.004 0.000 0.263 41 M C 2.184 178.359 176.300 -0.209 0.000 1.063 41 M CA 1.233 56.397 55.300 -0.227 0.000 1.090 41 M CB -0.245 32.151 32.600 -0.339 0.000 1.392 41 M HN 0.088 nan 8.290 nan 0.000 0.422 42 E N 0.989 121.084 120.200 -0.174 0.000 2.028 42 E HA -0.161 4.191 4.350 0.004 0.000 0.190 42 E C 1.842 178.409 176.600 -0.055 0.000 0.984 42 E CA 1.016 57.355 56.400 -0.101 0.000 0.800 42 E CB 0.158 29.853 29.700 -0.009 0.000 0.758 42 E HN 0.400 nan 8.360 nan 0.000 0.448 43 K N 0.333 120.708 120.400 -0.040 0.000 2.127 43 K HA -0.203 4.120 4.320 0.004 0.000 0.208 43 K C 1.325 177.909 176.600 -0.027 0.000 1.047 43 K CA 1.633 57.906 56.287 -0.024 0.000 0.927 43 K CB -0.125 32.364 32.500 -0.018 0.000 0.716 43 K HN 0.199 nan 8.250 nan 0.000 0.450 44 E N -0.365 119.808 120.200 -0.044 0.000 2.335 44 E HA 0.090 4.443 4.350 0.004 0.000 0.191 44 E C 0.618 177.193 176.600 -0.042 0.000 1.077 44 E CA 0.091 56.470 56.400 -0.035 0.000 1.010 44 E CB 0.448 30.125 29.700 -0.038 0.000 1.141 44 E HN 0.420 nan 8.360 nan 0.000 0.452 45 G N 1.897 110.670 108.800 -0.044 0.000 2.219 45 G HA2 -0.406 3.557 3.960 0.004 0.000 0.271 45 G HA3 -0.406 3.557 3.960 0.004 0.000 0.271 45 G C 1.194 176.058 174.900 -0.060 0.000 0.991 45 G CA 1.008 46.086 45.100 -0.037 0.000 0.685 45 G HN 0.216 nan 8.290 nan 0.000 0.531 46 K N -0.202 120.124 120.400 -0.124 0.000 2.057 46 K HA 0.032 4.355 4.320 0.004 0.000 0.207 46 K C 1.783 178.259 176.600 -0.206 0.000 1.049 46 K CA 1.765 57.943 56.287 -0.183 0.000 0.931 46 K CB -0.207 32.061 32.500 -0.386 0.000 0.714 46 K HN 0.858 nan 8.250 nan 0.000 0.440 47 I N -2.994 117.421 120.570 -0.258 0.000 3.206 47 I HA 0.420 4.593 4.170 0.004 0.000 0.313 47 I C -0.861 175.201 176.117 -0.092 0.000 1.103 47 I CA -0.990 60.154 61.300 -0.260 0.000 0.985 47 I CB 2.466 40.182 38.000 -0.473 0.000 1.240 47 I HN -0.276 nan 8.210 nan 0.000 0.464 48 S N 0.766 116.470 115.700 0.006 0.000 2.536 48 S HA 0.406 4.879 4.470 0.004 0.000 0.271 48 S C -0.985 173.670 174.600 0.092 0.000 1.134 48 S CA -1.045 57.193 58.200 0.063 0.000 0.897 48 S CB 1.893 65.096 63.200 0.005 0.000 1.094 48 S HN 0.516 nan 8.310 nan 0.000 0.473 49 K N 1.954 122.357 120.400 0.005 0.000 2.355 49 K HA 0.372 4.694 4.320 0.004 0.000 0.270 49 K C 0.020 176.524 176.600 -0.161 0.000 1.003 49 K CA 0.052 56.204 56.287 -0.224 0.000 0.957 49 K CB 0.183 32.519 32.500 -0.272 0.000 0.939 49 K HN 0.640 nan 8.250 nan 0.000 0.482 50 I N -2.206 118.243 120.570 -0.202 0.000 2.957 50 I HA 0.592 4.764 4.170 0.004 0.000 0.310 50 I C 0.322 176.356 176.117 -0.139 0.000 1.063 50 I CA -1.112 60.104 61.300 -0.139 0.000 1.033 50 I CB 1.874 39.801 38.000 -0.121 0.000 1.230 50 I HN 0.551 nan 8.210 nan 0.000 0.447 51 G N 1.377 110.113 108.800 -0.106 0.000 2.583 51 G HA2 0.523 4.486 3.960 0.004 0.000 0.280 51 G HA3 0.523 4.486 3.960 0.004 0.000 0.280 51 G C -2.194 172.648 174.900 -0.096 0.000 1.376 51 G CA -1.259 43.782 45.100 -0.099 0.000 1.043 51 G HN 0.515 nan 8.290 nan 0.000 0.538 52 P HA 0.024 nan 4.420 nan 0.000 0.223 52 P C 0.985 178.232 177.300 -0.089 0.000 1.151 52 P CA 0.866 63.915 63.100 -0.086 0.000 0.787 52 P CB 0.179 31.834 31.700 -0.075 0.000 0.788 53 E N -1.218 118.934 120.200 -0.081 0.000 2.515 53 E HA -0.080 4.273 4.350 0.004 0.000 0.201 53 E C 0.655 177.196 176.600 -0.098 0.000 1.071 53 E CA 0.431 56.782 56.400 -0.081 0.000 0.880 53 E CB -0.996 28.666 29.700 -0.063 0.000 0.828 53 E HN 0.161 nan 8.360 nan 0.000 0.540 54 N N 1.240 119.879 118.700 -0.100 0.000 2.501 54 N HA 0.117 4.859 4.740 0.004 0.000 0.245 54 N C -2.020 173.392 175.510 -0.163 0.000 0.974 54 N CA -1.913 51.078 53.050 -0.099 0.000 0.941 54 N CB 1.315 39.782 38.487 -0.035 0.000 1.122 54 N HN -0.104 nan 8.380 nan 0.000 0.507 55 P HA 0.104 nan 4.420 nan 0.000 0.261 55 P C -0.435 176.668 177.300 -0.328 0.000 1.268 55 P CA 0.069 62.962 63.100 -0.345 0.000 0.833 55 P CB 0.186 31.640 31.700 -0.411 0.000 1.231 56 Y N 0.944 121.256 120.300 0.021 0.000 2.314 56 Y HA 0.419 4.971 4.550 0.004 0.000 0.334 56 Y C 1.191 177.124 175.900 0.056 0.000 1.266 56 Y CA -0.126 58.009 58.100 0.058 0.000 1.391 56 Y CB 0.434 38.955 38.460 0.102 0.000 1.306 56 Y HN -0.071 nan 8.280 nan 0.000 0.558 57 N N -0.415 118.449 118.700 0.273 0.000 2.446 57 N HA 0.319 5.061 4.740 0.004 0.000 0.272 57 N C -1.939 173.680 175.510 0.182 0.000 1.127 57 N CA -0.324 52.840 53.050 0.190 0.000 0.896 57 N CB 1.852 40.408 38.487 0.116 0.000 1.658 57 N HN 0.635 nan 8.380 nan 0.000 0.483 58 T N 2.266 116.922 114.554 0.170 0.000 2.893 58 T HA 0.534 4.887 4.350 0.004 0.000 0.291 58 T C -2.822 171.903 174.700 0.042 0.000 1.028 58 T CA -1.043 61.117 62.100 0.100 0.000 0.995 58 T CB 2.259 71.146 68.868 0.032 0.000 1.051 58 T HN 0.306 nan 8.240 nan 0.000 0.470 59 P HA 0.414 nan 4.420 nan 0.000 0.284 59 P C -0.968 176.152 177.300 -0.299 0.000 1.253 59 P CA -0.556 62.469 63.100 -0.124 0.000 0.800 59 P CB 0.686 32.403 31.700 0.029 0.000 0.961 60 V N 0.376 119.980 119.914 -0.516 0.000 2.815 60 V HA 0.717 4.839 4.120 0.004 0.000 0.314 60 V C -0.613 174.994 176.094 -0.812 0.000 1.064 60 V CA -0.723 61.286 62.300 -0.485 0.000 0.952 60 V CB 1.431 33.037 31.823 -0.362 0.000 1.020 60 V HN 0.324 nan 8.190 nan 0.000 0.439 61 F N 0.012 119.893 119.950 -0.114 0.000 2.692 61 F HA 0.904 5.433 4.527 0.004 0.000 0.320 61 F C 0.166 175.868 175.800 -0.164 0.000 1.123 61 F CA -0.614 57.292 58.000 -0.157 0.000 0.961 61 F CB 2.041 40.900 39.000 -0.234 0.000 1.383 61 F HN 0.827 nan 8.300 nan 0.000 0.483 62 A N 1.741 124.560 122.820 -0.002 0.000 2.343 62 A HA 0.903 5.226 4.320 0.004 0.000 0.316 62 A C -0.976 176.636 177.584 0.047 0.000 1.104 62 A CA -0.582 51.426 52.037 -0.049 0.000 0.768 62 A CB 0.753 19.566 19.000 -0.312 0.000 1.213 62 A HN 0.707 nan 8.150 nan 0.000 0.456 63 I N -1.108 119.581 120.570 0.198 0.000 3.002 63 I HA 0.651 4.823 4.170 0.004 0.000 0.310 63 I C -0.334 175.979 176.117 0.326 0.000 1.087 63 I CA -1.077 60.361 61.300 0.230 0.000 1.017 63 I CB 2.001 40.085 38.000 0.139 0.000 1.226 63 I HN 0.622 nan 8.210 nan 0.000 0.443 64 K N 1.927 122.427 120.400 0.166 0.000 2.148 64 K HA 0.522 4.845 4.320 0.004 0.000 0.239 64 K C -0.800 175.745 176.600 -0.092 0.000 1.018 64 K CA -0.647 55.596 56.287 -0.073 0.000 0.923 64 K CB 1.247 33.611 32.500 -0.226 0.000 1.117 64 K HN 0.675 nan 8.250 nan 0.000 0.477 65 K N 1.273 121.582 120.400 -0.151 0.000 2.352 65 K HA 0.303 4.626 4.320 0.004 0.000 0.240 65 K C -1.118 175.403 176.600 -0.132 0.000 1.017 65 K CA -1.127 55.071 56.287 -0.148 0.000 0.851 65 K CB 1.448 33.871 32.500 -0.129 0.000 1.261 65 K HN 0.181 nan 8.250 nan 0.000 0.451 66 K N 1.166 121.492 120.400 -0.124 0.000 2.205 66 K HA 0.041 4.364 4.320 0.004 0.000 0.279 66 K C -0.539 176.024 176.600 -0.063 0.000 1.027 66 K CA 0.476 56.719 56.287 -0.072 0.000 0.932 66 K CB 0.578 33.050 32.500 -0.048 0.000 1.032 66 K HN 0.712 nan 8.250 nan 0.000 0.466 67 D N 0.547 120.912 120.400 -0.057 0.000 3.076 67 D HA -0.190 4.453 4.640 0.004 0.000 0.218 67 D C -1.297 174.969 176.300 -0.057 0.000 1.156 67 D CA 1.508 55.476 54.000 -0.053 0.000 0.921 67 D CB -0.884 39.892 40.800 -0.040 0.000 1.113 67 D HN 0.328 nan 8.370 nan 0.000 0.418 68 S N -2.440 113.209 115.700 -0.084 0.000 2.556 68 S HA 0.565 5.038 4.470 0.004 0.000 0.271 68 S C 0.212 174.720 174.600 -0.153 0.000 1.135 68 S CA 0.060 58.201 58.200 -0.098 0.000 0.858 68 S CB 1.957 65.105 63.200 -0.087 0.000 1.114 68 S HN 0.089 nan 8.310 nan 0.000 0.468 69 T N 1.897 116.356 114.554 -0.160 0.000 3.069 69 T HA 0.307 4.660 4.350 0.004 0.000 0.252 69 T C -0.071 174.445 174.700 -0.307 0.000 1.053 69 T CA 0.296 62.255 62.100 -0.234 0.000 0.964 69 T CB -0.250 68.523 68.868 -0.158 0.000 1.005 69 T HN 0.470 nan 8.240 nan 0.000 0.532 70 K N 0.920 121.196 120.400 -0.208 0.000 2.218 70 K HA 0.315 4.638 4.320 0.004 0.000 0.276 70 K C -0.907 175.598 176.600 -0.157 0.000 1.022 70 K CA -0.620 55.584 56.287 -0.138 0.000 0.946 70 K CB 0.792 33.268 32.500 -0.040 0.000 1.000 70 K HN 0.252 nan 8.250 nan 0.000 0.468 71 W N 2.140 123.430 121.300 -0.018 0.000 2.251 71 W HA 0.244 4.906 4.660 0.004 0.000 0.329 71 W C 0.635 177.143 176.519 -0.018 0.000 1.234 71 W CA -0.430 56.902 57.345 -0.022 0.000 1.228 71 W CB 0.650 30.098 29.460 -0.021 0.000 1.135 71 W HN 0.377 nan 8.180 nan 0.000 0.576 72 R N 3.354 124.008 120.500 0.256 0.000 2.514 72 R HA 0.307 4.650 4.340 0.004 0.000 0.301 72 R C -0.567 175.819 176.300 0.143 0.000 0.962 72 R CA -0.843 55.344 56.100 0.145 0.000 0.882 72 R CB 1.022 31.362 30.300 0.066 0.000 1.143 72 R HN 0.473 nan 8.270 nan 0.000 0.452 73 K N 4.815 125.280 120.400 0.109 0.000 2.258 73 K HA 0.200 4.523 4.320 0.004 0.000 0.284 73 K C -1.304 175.346 176.600 0.084 0.000 1.051 73 K CA -0.571 55.753 56.287 0.063 0.000 0.923 73 K CB 0.843 33.355 32.500 0.019 0.000 1.046 73 K HN 0.399 nan 8.250 nan 0.000 0.474 74 L N 5.195 126.470 121.223 0.086 0.000 2.341 74 L HA 0.409 4.751 4.340 0.004 0.000 0.278 74 L C -1.468 175.461 176.870 0.099 0.000 1.005 74 L CA -0.582 54.340 54.840 0.137 0.000 0.818 74 L CB 1.958 44.127 42.059 0.183 0.000 1.259 74 L HN 0.370 nan 8.230 nan 0.000 0.418 75 V N 3.853 123.789 119.914 0.038 0.000 2.378 75 V HA 0.287 4.410 4.120 0.004 0.000 0.288 75 V C -0.524 175.473 176.094 -0.162 0.000 1.016 75 V CA -0.701 61.468 62.300 -0.218 0.000 0.840 75 V CB 1.434 32.901 31.823 -0.593 0.000 0.994 75 V HN 0.701 nan 8.190 nan 0.000 0.431 76 D N 3.967 124.363 120.400 -0.007 0.000 2.541 76 D HA 0.122 4.764 4.640 0.004 0.000 0.231 76 D C 0.555 176.870 176.300 0.025 0.000 1.163 76 D CA 0.040 54.108 54.000 0.112 0.000 1.077 76 D CB -0.142 40.840 40.800 0.302 0.000 1.110 76 D HN 0.488 nan 8.370 nan 0.000 0.499 77 F N 1.361 121.426 119.950 0.191 0.000 2.769 77 F HA 0.161 4.691 4.527 0.005 0.000 0.304 77 F C 2.209 178.110 175.800 0.168 0.000 1.158 77 F CA -0.384 57.735 58.000 0.199 0.000 1.398 77 F CB 0.173 39.328 39.000 0.257 0.000 1.094 77 F HN 0.158 nan 8.300 nan 0.000 0.553 78 R N 0.406 121.057 120.500 0.252 0.000 2.113 78 R HA -0.267 4.076 4.340 0.004 0.000 0.244 78 R C 2.088 178.474 176.300 0.143 0.000 1.142 78 R CA 2.087 58.272 56.100 0.141 0.000 0.953 78 R CB -0.288 30.012 30.300 0.000 0.000 0.860 78 R HN 0.214 nan 8.270 nan 0.000 0.438 79 E N 0.604 120.896 120.200 0.152 0.000 2.046 79 E HA -0.143 4.210 4.350 0.004 0.000 0.190 79 E C 1.771 178.473 176.600 0.172 0.000 0.982 79 E CA 0.739 57.219 56.400 0.133 0.000 0.800 79 E CB -0.249 29.526 29.700 0.124 0.000 0.756 79 E HN 0.129 nan 8.360 nan 0.000 0.449 80 L N 1.172 122.554 121.223 0.265 0.000 2.042 80 L HA -0.196 4.147 4.340 0.004 0.000 0.210 80 L C 1.419 178.483 176.870 0.324 0.000 1.076 80 L CA 1.954 56.973 54.840 0.298 0.000 0.749 80 L CB -0.851 41.482 42.059 0.458 0.000 0.893 80 L HN 0.132 nan 8.230 nan 0.000 0.432 81 N N -0.062 118.831 118.700 0.323 0.000 2.289 81 N HA -0.166 4.577 4.740 0.004 0.000 0.184 81 N C 1.674 177.261 175.510 0.128 0.000 1.016 81 N CA 1.157 54.335 53.050 0.214 0.000 0.872 81 N CB -0.272 38.300 38.487 0.142 0.000 0.973 81 N HN 0.471 nan 8.380 nan 0.000 0.433 82 K N 0.443 120.911 120.400 0.113 0.000 2.365 82 K HA 0.100 4.423 4.320 0.004 0.000 0.199 82 K C 1.100 177.728 176.600 0.048 0.000 1.045 82 K CA 0.525 56.849 56.287 0.061 0.000 0.962 82 K CB 0.227 32.755 32.500 0.048 0.000 0.759 82 K HN 0.206 nan 8.250 nan 0.000 0.469 83 R N -0.248 120.294 120.500 0.070 0.000 2.437 83 R HA 0.108 4.451 4.340 0.004 0.000 0.257 83 R C -0.032 176.304 176.300 0.060 0.000 0.927 83 R CA 0.046 56.164 56.100 0.030 0.000 1.078 83 R CB 0.872 31.162 30.300 -0.017 0.000 1.161 83 R HN -0.099 nan 8.270 nan 0.000 0.529 84 T N 2.989 117.620 114.554 0.129 0.000 2.817 84 T HA 0.068 4.421 4.350 0.004 0.000 0.293 84 T C 0.185 174.860 174.700 -0.042 0.000 0.964 84 T CA -0.432 61.770 62.100 0.170 0.000 1.085 84 T CB 1.300 70.362 68.868 0.323 0.000 0.921 84 T HN 0.243 nan 8.240 nan 0.000 0.502 85 Q N 2.732 122.448 119.800 -0.139 0.000 2.450 85 Q HA 0.063 4.405 4.340 0.004 0.000 0.294 85 Q C -0.673 174.951 176.000 -0.627 0.000 1.129 85 Q CA 0.020 55.632 55.803 -0.319 0.000 0.970 85 Q CB 0.232 28.759 28.738 -0.350 0.000 1.294 85 Q HN 0.545 nan 8.270 nan 0.000 0.453 86 D N 0.114 120.194 120.400 -0.534 0.000 2.440 86 D HA 0.492 5.135 4.640 0.004 0.000 0.269 86 D C -0.747 174.990 176.300 -0.938 0.000 1.249 86 D CA -0.164 53.525 54.000 -0.518 0.000 1.055 86 D CB 0.346 41.025 40.800 -0.202 0.000 1.104 86 D HN 0.435 nan 8.370 nan 0.000 0.561 97 P HA 0.179 nan 4.420 nan 0.000 0.260 97 P C 0.686 177.653 177.300 -0.554 0.000 1.207 97 P CA 0.229 63.115 63.100 -0.357 0.000 0.780 97 P CB 0.800 32.399 31.700 -0.169 0.000 0.789 98 A N 3.491 126.072 122.820 -0.398 0.000 2.248 98 A HA 0.062 4.384 4.320 0.004 0.000 0.210 98 A C 2.025 179.451 177.584 -0.263 0.000 1.174 98 A CA 1.220 53.051 52.037 -0.344 0.000 0.750 98 A CB -0.749 18.135 19.000 -0.194 0.000 0.780 98 A HN 0.620 nan 8.150 nan 0.000 0.478 99 G N -0.148 108.511 108.800 -0.236 0.000 2.539 99 G HA2 0.066 4.028 3.960 0.004 0.000 0.215 99 G HA3 0.066 4.028 3.960 0.004 0.000 0.215 99 G C 1.251 176.051 174.900 -0.166 0.000 1.141 99 G CA 0.657 45.661 45.100 -0.161 0.000 0.806 99 G HN 0.372 nan 8.290 nan 0.000 0.533 100 I N 2.515 122.957 120.570 -0.213 0.000 2.163 100 I HA -0.217 3.956 4.170 0.004 0.000 0.243 100 I C 2.685 178.678 176.117 -0.208 0.000 1.085 100 I CA 1.559 62.759 61.300 -0.166 0.000 1.347 100 I CB -1.185 36.700 38.000 -0.192 0.000 1.044 100 I HN 0.373 nan 8.210 nan 0.000 0.408 101 K N 1.365 121.599 120.400 -0.277 0.000 2.147 101 K HA -0.138 4.184 4.320 0.004 0.000 0.205 101 K C 1.793 178.208 176.600 -0.308 0.000 1.049 101 K CA 1.077 57.165 56.287 -0.332 0.000 0.936 101 K CB -0.382 31.924 32.500 -0.325 0.000 0.722 101 K HN 0.317 nan 8.250 nan 0.000 0.446 102 K N 1.002 121.270 120.400 -0.221 0.000 2.432 102 K HA 0.040 4.362 4.320 0.004 0.000 0.196 102 K C 0.089 176.600 176.600 -0.149 0.000 1.038 102 K CA 0.371 56.555 56.287 -0.172 0.000 0.986 102 K CB 0.145 32.570 32.500 -0.126 0.000 0.782 102 K HN 0.054 nan 8.250 nan 0.000 0.485 103 K N 1.539 121.851 120.400 -0.145 0.000 2.355 103 K HA 0.035 4.358 4.320 0.004 0.000 0.270 103 K C 0.950 177.482 176.600 -0.114 0.000 1.003 103 K CA 0.235 56.464 56.287 -0.096 0.000 0.957 103 K CB 0.660 33.130 32.500 -0.050 0.000 0.939 103 K HN -0.083 nan 8.250 nan 0.000 0.482 104 K N 0.736 121.096 120.400 -0.067 0.000 1.985 104 K HA -0.042 4.280 4.320 0.004 0.000 0.210 104 K C 0.263 176.860 176.600 -0.005 0.000 1.047 104 K CA 1.269 57.526 56.287 -0.050 0.000 0.932 104 K CB 0.110 32.587 32.500 -0.038 0.000 0.716 104 K HN 0.437 nan 8.250 nan 0.000 0.439 105 S N -0.273 115.395 115.700 -0.054 0.000 2.548 105 S HA 0.474 4.947 4.470 0.004 0.000 0.286 105 S C -1.156 173.406 174.600 -0.063 0.000 1.098 105 S CA -0.918 57.211 58.200 -0.119 0.000 0.930 105 S CB 2.701 65.694 63.200 -0.344 0.000 1.070 105 S HN -0.065 nan 8.310 nan 0.000 0.480 106 V N 2.103 122.014 119.914 -0.005 0.000 2.623 106 V HA 0.558 4.681 4.120 0.004 0.000 0.304 106 V C -0.539 175.713 176.094 0.264 0.000 1.054 106 V CA -0.733 61.676 62.300 0.183 0.000 0.882 106 V CB 1.882 33.813 31.823 0.179 0.000 1.002 106 V HN 0.927 nan 8.190 nan 0.000 0.424 107 T N 3.320 118.087 114.554 0.354 0.000 2.823 107 T HA 0.662 5.014 4.350 0.004 0.000 0.279 107 T C -0.262 174.567 174.700 0.216 0.000 0.998 107 T CA -0.587 61.713 62.100 0.335 0.000 0.994 107 T CB 1.972 71.078 68.868 0.397 0.000 0.960 107 T HN 0.379 nan 8.240 nan 0.000 0.448 108 V N 3.687 123.715 119.914 0.189 0.000 2.439 108 V HA 0.477 4.599 4.120 0.004 0.000 0.282 108 V C -0.494 175.546 176.094 -0.089 0.000 1.039 108 V CA -0.794 61.479 62.300 -0.045 0.000 0.913 108 V CB 1.165 32.992 31.823 0.007 0.000 0.983 108 V HN 0.606 nan 8.190 nan 0.000 0.460 109 L N 3.516 124.603 121.223 -0.226 0.000 2.346 109 L HA 0.543 4.886 4.340 0.004 0.000 0.276 109 L C -0.317 176.398 176.870 -0.258 0.000 1.006 109 L CA -0.178 54.514 54.840 -0.247 0.000 0.817 109 L CB 1.774 43.672 42.059 -0.268 0.000 1.272 109 L HN 0.640 nan 8.230 nan 0.000 0.421 110 D N 1.706 121.954 120.400 -0.253 0.000 2.380 110 D HA 0.256 4.899 4.640 0.004 0.000 0.230 110 D C 0.460 176.592 176.300 -0.279 0.000 1.154 110 D CA -0.127 53.725 54.000 -0.247 0.000 0.859 110 D CB 1.102 41.766 40.800 -0.228 0.000 1.045 110 D HN 0.276 nan 8.370 nan 0.000 0.495 111 V N 2.011 121.731 119.914 -0.324 0.000 3.271 111 V HA 0.416 4.539 4.120 0.004 0.000 0.327 111 V C 1.749 177.463 176.094 -0.633 0.000 1.389 111 V CA 0.328 62.374 62.300 -0.422 0.000 1.156 111 V CB 0.309 31.886 31.823 -0.411 0.000 1.103 111 V HN 0.434 nan 8.190 nan 0.000 0.453 112 G N 1.327 109.814 108.800 -0.521 0.000 2.475 112 G HA2 -0.277 3.685 3.960 0.004 0.000 0.220 112 G HA3 -0.277 3.685 3.960 0.004 0.000 0.220 112 G C 0.864 175.243 174.900 -0.869 0.000 1.125 112 G CA 1.416 46.148 45.100 -0.613 0.000 0.755 112 G HN 0.599 nan 8.290 nan 0.000 0.565 113 D N 0.536 120.528 120.400 -0.681 0.000 2.350 113 D HA 0.187 4.829 4.640 0.004 0.000 0.216 113 D C 2.585 178.540 176.300 -0.576 0.000 0.968 113 D CA 0.746 54.351 54.000 -0.658 0.000 0.894 113 D CB -0.065 40.572 40.800 -0.272 0.000 0.909 113 D HN 0.348 nan 8.370 nan 0.000 0.520 114 A N 0.444 122.818 122.820 -0.744 0.000 1.865 114 A HA -0.255 4.068 4.320 0.004 0.000 0.217 114 A C 1.550 178.786 177.584 -0.581 0.000 1.191 114 A CA 1.240 52.833 52.037 -0.739 0.000 0.623 114 A CB -1.124 17.136 19.000 -1.233 0.000 0.826 114 A HN 0.271 nan 8.150 nan 0.000 0.444 115 Y N -0.880 119.069 120.300 -0.585 0.000 2.298 115 Y HA -0.160 4.392 4.550 0.004 0.000 0.287 115 Y C 1.559 177.536 175.900 0.129 0.000 1.164 115 Y CA 0.232 58.182 58.100 -0.251 0.000 1.229 115 Y CB -1.112 37.205 38.460 -0.239 0.000 0.977 115 Y HN 0.311 nan 8.280 nan 0.000 0.538 116 F N 0.218 120.262 119.950 0.156 0.000 2.738 116 F HA -0.033 4.496 4.527 0.004 0.000 0.301 116 F C 1.839 177.725 175.800 0.144 0.000 1.269 116 F CA 0.267 58.363 58.000 0.159 0.000 1.441 116 F CB -1.362 37.708 39.000 0.116 0.000 1.101 116 F HN 0.159 nan 8.300 nan 0.000 0.545 117 S N -2.727 113.181 115.700 0.346 0.000 2.670 117 S HA 0.180 4.653 4.470 0.004 0.000 0.241 117 S C 0.329 175.080 174.600 0.250 0.000 1.077 117 S CA -0.158 58.201 58.200 0.264 0.000 0.899 117 S CB -0.139 63.214 63.200 0.254 0.000 0.835 117 S HN -0.124 nan 8.310 nan 0.000 0.481 118 V N 5.717 125.814 119.914 0.306 0.000 2.432 118 V HA 0.416 4.539 4.120 0.004 0.000 0.271 118 V C -2.208 174.017 176.094 0.218 0.000 1.046 118 V CA -2.022 60.429 62.300 0.253 0.000 0.945 118 V CB 0.694 32.701 31.823 0.307 0.000 0.992 118 V HN 0.348 nan 8.190 nan 0.000 0.471 119 P HA 0.163 nan 4.420 nan 0.000 0.271 119 P C -0.750 176.629 177.300 0.132 0.000 1.218 119 P CA -0.394 62.790 63.100 0.140 0.000 0.780 119 P CB 1.499 33.262 31.700 0.105 0.000 0.901 120 L N 2.282 123.581 121.223 0.126 0.000 2.307 120 L HA 0.367 4.710 4.340 0.004 0.000 0.282 120 L C 0.082 177.008 176.870 0.094 0.000 1.051 120 L CA -0.506 54.395 54.840 0.102 0.000 0.804 120 L CB 0.395 42.508 42.059 0.090 0.000 1.197 120 L HN 0.313 nan 8.230 nan 0.000 0.431 121 D N 2.662 123.117 120.400 0.091 0.000 2.772 121 D HA -0.136 4.507 4.640 0.004 0.000 0.227 121 D C 1.142 177.509 176.300 0.112 0.000 1.114 121 D CA 0.612 54.675 54.000 0.104 0.000 0.832 121 D CB 0.745 41.619 40.800 0.122 0.000 1.154 121 D HN 0.621 nan 8.370 nan 0.000 0.514 122 E N 2.975 123.222 120.200 0.079 0.000 2.070 122 E HA -0.250 4.102 4.350 0.004 0.000 0.197 122 E C 0.740 177.364 176.600 0.041 0.000 1.004 122 E CA 1.342 57.774 56.400 0.054 0.000 0.805 122 E CB 0.025 29.748 29.700 0.038 0.000 0.744 122 E HN 0.657 nan 8.360 nan 0.000 0.451 123 D N -1.140 119.298 120.400 0.063 0.000 2.378 123 D HA -0.100 4.543 4.640 0.004 0.000 0.227 123 D C 1.237 177.556 176.300 0.032 0.000 1.012 123 D CA 0.221 54.242 54.000 0.034 0.000 0.905 123 D CB -0.118 40.724 40.800 0.069 0.000 0.895 123 D HN 0.185 nan 8.370 nan 0.000 0.532 124 F N 1.168 121.080 119.950 -0.064 0.000 2.622 124 F HA 0.142 4.672 4.527 0.004 0.000 0.288 124 F C 2.102 177.809 175.800 -0.156 0.000 1.120 124 F CA -0.075 57.901 58.000 -0.041 0.000 1.423 124 F CB 0.291 39.288 39.000 -0.004 0.000 1.127 124 F HN -0.289 nan 8.300 nan 0.000 0.588 125 R N 1.266 121.756 120.500 -0.017 0.000 2.134 125 R HA -0.268 4.074 4.340 0.004 0.000 0.248 125 R C 2.204 178.406 176.300 -0.162 0.000 1.143 125 R CA 2.290 58.363 56.100 -0.044 0.000 0.957 125 R CB -0.896 29.408 30.300 0.007 0.000 0.867 125 R HN 0.380 nan 8.270 nan 0.000 0.441 126 K N -0.019 120.197 120.400 -0.306 0.000 2.218 126 K HA -0.199 4.124 4.320 0.004 0.000 0.205 126 K C 1.331 177.753 176.600 -0.298 0.000 1.046 126 K CA 1.739 57.855 56.287 -0.285 0.000 0.933 126 K CB -0.347 31.954 32.500 -0.331 0.000 0.728 126 K HN 0.242 nan 8.250 nan 0.000 0.454 127 Y N 2.428 122.482 120.300 -0.410 0.000 2.516 127 Y HA -0.048 4.504 4.550 0.004 0.000 0.291 127 Y C 2.311 178.077 175.900 -0.223 0.000 1.131 127 Y CA 1.149 58.901 58.100 -0.579 0.000 1.281 127 Y CB -0.469 37.353 38.460 -1.063 0.000 1.013 127 Y HN 0.330 nan 8.280 nan 0.000 0.554 128 T N -2.088 112.501 114.554 0.058 0.000 3.219 128 T HA 0.442 4.795 4.350 0.004 0.000 0.249 128 T C 0.800 175.767 174.700 0.445 0.000 1.099 128 T CA -0.015 62.295 62.100 0.349 0.000 0.988 128 T CB -0.766 68.324 68.868 0.370 0.000 0.999 128 T HN 0.197 nan 8.240 nan 0.000 0.550 129 A N 1.844 124.817 122.820 0.255 0.000 2.548 129 A HA 0.521 4.844 4.320 0.004 0.000 0.247 129 A C -0.017 177.715 177.584 0.246 0.000 1.067 129 A CA -0.428 51.707 52.037 0.163 0.000 0.757 129 A CB -0.657 18.424 19.000 0.135 0.000 0.996 129 A HN 0.788 nan 8.150 nan 0.000 0.504 130 F N -0.093 119.932 119.950 0.124 0.000 2.650 130 F HA 0.869 5.399 4.527 0.004 0.000 0.320 130 F C -0.286 175.543 175.800 0.048 0.000 1.091 130 F CA -0.877 57.163 58.000 0.065 0.000 0.962 130 F CB 1.344 40.369 39.000 0.041 0.000 1.363 130 F HN 0.329 nan 8.300 nan 0.000 0.482 131 T N 2.201 116.909 114.554 0.258 0.000 2.893 131 T HA 0.598 4.951 4.350 0.004 0.000 0.293 131 T C -0.744 174.045 174.700 0.148 0.000 1.027 131 T CA -0.467 61.693 62.100 0.100 0.000 0.988 131 T CB 1.736 70.613 68.868 0.015 0.000 1.043 131 T HN 0.588 nan 8.240 nan 0.000 0.461 132 I N 5.048 125.676 120.570 0.095 0.000 2.330 132 I HA 0.314 4.487 4.170 0.004 0.000 0.289 132 I C -1.942 174.168 176.117 -0.011 0.000 1.001 132 I CA -2.404 58.938 61.300 0.069 0.000 1.193 132 I CB 1.831 39.894 38.000 0.105 0.000 1.345 132 I HN 0.331 nan 8.210 nan 0.000 0.461 133 P HA 0.143 nan 4.420 nan 0.000 0.275 133 P C -0.717 176.547 177.300 -0.060 0.000 1.266 133 P CA -0.306 62.760 63.100 -0.058 0.000 0.793 133 P CB 1.181 32.838 31.700 -0.071 0.000 1.074 134 S N -0.482 115.180 115.700 -0.064 0.000 2.566 134 S HA 0.535 5.007 4.470 0.004 0.000 0.298 134 S C -0.072 174.489 174.600 -0.064 0.000 1.083 134 S CA -0.776 57.387 58.200 -0.061 0.000 0.978 134 S CB 0.383 63.548 63.200 -0.058 0.000 1.073 134 S HN 0.140 nan 8.310 nan 0.000 0.491 135 I N 2.942 123.476 120.570 -0.060 0.000 2.754 135 I HA 0.238 4.411 4.170 0.004 0.000 0.285 135 I C 1.330 177.413 176.117 -0.056 0.000 1.166 135 I CA 0.713 61.977 61.300 -0.060 0.000 1.417 135 I CB -0.369 37.600 38.000 -0.052 0.000 1.382 135 I HN 0.967 nan 8.210 nan 0.000 0.588 136 N N 4.808 123.472 118.700 -0.059 0.000 2.686 136 N HA -0.295 4.448 4.740 0.004 0.000 0.249 136 N C 0.007 175.485 175.510 -0.054 0.000 1.082 136 N CA 1.070 54.087 53.050 -0.054 0.000 0.725 136 N CB -1.046 37.415 38.487 -0.045 0.000 1.009 136 N HN 0.739 nan 8.380 nan 0.000 0.545 137 N N -1.135 117.529 118.700 -0.060 0.000 2.696 137 N HA -0.243 4.499 4.740 0.004 0.000 0.249 137 N C 0.126 175.605 175.510 -0.051 0.000 1.090 137 N CA 1.300 54.315 53.050 -0.058 0.000 0.716 137 N CB -0.990 37.462 38.487 -0.058 0.000 1.020 137 N HN 0.720 nan 8.380 nan 0.000 0.548 138 E N -0.372 119.798 120.200 -0.049 0.000 2.478 138 E HA -0.045 4.308 4.350 0.004 0.000 0.198 138 E C 0.770 177.343 176.600 -0.045 0.000 1.046 138 E CA 0.972 57.346 56.400 -0.044 0.000 0.870 138 E CB 0.209 29.885 29.700 -0.040 0.000 0.818 138 E HN 0.625 nan 8.360 nan 0.000 0.527 139 T N -4.642 109.882 114.554 -0.051 0.000 2.885 139 T HA 0.215 4.567 4.350 0.004 0.000 0.322 139 T C -2.592 172.071 174.700 -0.062 0.000 1.387 139 T CA -1.676 60.391 62.100 -0.055 0.000 1.041 139 T CB 1.590 70.425 68.868 -0.056 0.000 1.287 139 T HN -0.349 nan 8.240 nan 0.000 0.491 140 P HA 0.136 nan 4.420 nan 0.000 0.219 140 P C 0.850 178.101 177.300 -0.081 0.000 1.144 140 P CA 1.921 64.978 63.100 -0.073 0.000 0.806 140 P CB -0.480 31.173 31.700 -0.078 0.000 0.771 141 G N -0.393 108.357 108.800 -0.084 0.000 3.153 141 G HA2 -0.184 3.778 3.960 0.004 0.000 0.686 141 G HA3 -0.184 3.778 3.960 0.004 0.000 0.686 141 G C -0.520 174.307 174.900 -0.121 0.000 0.995 141 G CA -0.982 44.067 45.100 -0.086 0.000 0.783 141 G HN 0.084 nan 8.290 nan 0.000 0.551 142 I N 3.020 123.507 120.570 -0.138 0.000 2.598 142 I HA 0.220 4.393 4.170 0.004 0.000 0.284 142 I C 1.222 177.151 176.117 -0.313 0.000 1.140 142 I CA 0.392 61.538 61.300 -0.256 0.000 1.420 142 I CB 0.430 38.268 38.000 -0.270 0.000 1.387 142 I HN 0.381 nan 8.210 nan 0.000 0.553 143 R N 6.081 126.321 120.500 -0.433 0.000 2.460 143 R HA 0.578 4.920 4.340 0.004 0.000 0.303 143 R C -1.222 174.692 176.300 -0.644 0.000 0.968 143 R CA -0.829 55.023 56.100 -0.413 0.000 0.889 143 R CB 1.683 31.821 30.300 -0.269 0.000 1.123 143 R HN 0.442 nan 8.270 nan 0.000 0.455 144 Y N -0.016 119.923 120.300 -0.603 0.000 2.665 144 Y HA 0.394 4.946 4.550 0.004 0.000 0.336 144 Y C 0.086 175.596 175.900 -0.650 0.000 1.085 144 Y CA -0.731 56.950 58.100 -0.698 0.000 1.096 144 Y CB 2.035 39.880 38.460 -1.025 0.000 1.301 144 Y HN 0.433 nan 8.280 nan 0.000 0.493 145 Q N 0.059 119.751 119.800 -0.180 0.000 2.472 145 Q HA 0.385 4.727 4.340 0.004 0.000 0.281 145 Q C -2.203 173.815 176.000 0.030 0.000 0.997 145 Q CA -0.758 55.033 55.803 -0.020 0.000 0.828 145 Q CB 1.929 30.658 28.738 -0.015 0.000 1.443 145 Q HN 0.714 nan 8.270 nan 0.000 0.390 146 Y N 1.696 122.072 120.300 0.126 0.000 2.301 146 Y HA 0.248 4.801 4.550 0.004 0.000 0.325 146 Y C 0.696 176.630 175.900 0.057 0.000 1.203 146 Y CA 0.690 58.860 58.100 0.117 0.000 1.255 146 Y CB 1.329 39.883 38.460 0.156 0.000 1.232 146 Y HN 0.762 nan 8.280 nan 0.000 0.501 147 N N 0.021 118.839 118.700 0.196 0.000 2.564 147 N HA 0.082 4.825 4.740 0.004 0.000 0.202 147 N C -0.290 175.326 175.510 0.178 0.000 1.052 147 N CA 0.145 53.275 53.050 0.132 0.000 0.872 147 N CB 0.518 39.044 38.487 0.064 0.000 1.303 147 N HN 0.362 nan 8.380 nan 0.000 0.440 148 V N -0.359 119.703 119.914 0.248 0.000 3.513 148 V HA 0.418 4.540 4.120 0.004 0.000 0.297 148 V C 0.217 176.504 176.094 0.321 0.000 1.058 148 V CA -1.103 61.367 62.300 0.282 0.000 1.003 148 V CB 0.538 32.555 31.823 0.325 0.000 1.236 148 V HN -0.017 nan 8.190 nan 0.000 0.436 149 L N 2.910 124.319 121.223 0.310 0.000 2.360 149 L HA 0.391 4.734 4.340 0.004 0.000 0.276 149 L C -2.108 174.894 176.870 0.220 0.000 1.121 149 L CA -1.361 53.596 54.840 0.195 0.000 0.845 149 L CB 0.953 43.094 42.059 0.136 0.000 1.143 149 L HN 0.570 nan 8.230 nan 0.000 0.452 150 P HA 0.149 nan 4.420 nan 0.000 0.282 150 P C -1.354 175.933 177.300 -0.021 0.000 1.249 150 P CA -0.706 62.154 63.100 -0.399 0.000 0.806 150 P CB 0.990 31.927 31.700 -1.272 0.000 0.984 151 Q N 0.581 120.525 119.800 0.240 0.000 2.314 151 Q HA 0.409 4.752 4.340 0.004 0.000 0.258 151 Q C 1.111 177.302 176.000 0.319 0.000 0.954 151 Q CA 0.202 56.162 55.803 0.261 0.000 0.890 151 Q CB 0.305 29.184 28.738 0.235 0.000 1.210 151 Q HN 0.877 nan 8.270 nan 0.000 0.410 152 G N 1.706 110.664 108.800 0.263 0.000 2.195 152 G HA2 -0.258 3.705 3.960 0.004 0.000 0.246 152 G HA3 -0.258 3.705 3.960 0.004 0.000 0.246 152 G C -0.659 174.423 174.900 0.304 0.000 0.984 152 G CA -0.125 45.199 45.100 0.373 0.000 0.633 152 G HN 0.671 nan 8.290 nan 0.000 0.525 153 W N 2.536 123.688 121.300 -0.246 0.000 2.338 153 W HA 0.623 5.286 4.660 0.004 0.000 0.307 153 W C 1.311 177.650 176.519 -0.300 0.000 1.167 153 W CA -0.806 56.245 57.345 -0.489 0.000 1.208 153 W CB 0.994 29.957 29.460 -0.828 0.000 1.228 153 W HN 0.110 nan 8.180 nan 0.000 0.499 154 K N 3.164 123.151 120.400 -0.688 0.000 2.173 154 K HA -0.190 4.132 4.320 0.004 0.000 0.207 154 K C 1.630 177.571 176.600 -1.099 0.000 1.046 154 K CA 2.069 57.939 56.287 -0.695 0.000 0.929 154 K CB -0.487 31.777 32.500 -0.394 0.000 0.720 154 K HN 0.756 nan 8.250 nan 0.000 0.453 155 G N -0.300 107.219 108.800 -2.135 0.000 2.494 155 G HA2 -0.120 3.843 3.960 0.004 0.000 0.216 155 G HA3 -0.120 3.843 3.960 0.004 0.000 0.216 155 G C 1.345 175.469 174.900 -1.295 0.000 1.140 155 G CA 0.506 44.371 45.100 -2.058 0.000 0.801 155 G HN 0.324 nan 8.290 nan 0.000 0.536 156 S N 1.952 117.074 115.700 -0.964 0.000 2.359 156 S HA -0.099 4.374 4.470 0.004 0.000 0.224 156 S C 0.063 174.217 174.600 -0.744 0.000 1.035 156 S CA 1.595 59.328 58.200 -0.779 0.000 1.018 156 S CB -0.989 61.511 63.200 -1.167 0.000 0.876 156 S HN 0.303 nan 8.310 nan 0.000 0.448 157 P HA -0.092 nan 4.420 nan 0.000 0.215 157 P C 1.609 178.747 177.300 -0.269 0.000 1.157 157 P CA 1.609 64.546 63.100 -0.271 0.000 0.874 157 P CB -0.171 31.353 31.700 -0.294 0.000 0.790 158 A N -0.297 122.202 122.820 -0.535 0.000 1.842 158 A HA -0.233 4.090 4.320 0.004 0.000 0.217 158 A C 2.228 179.573 177.584 -0.398 0.000 1.206 158 A CA 2.094 53.770 52.037 -0.602 0.000 0.630 158 A CB -1.807 16.408 19.000 -1.309 0.000 0.839 158 A HN 0.098 nan 8.150 nan 0.000 0.447 159 I N -2.129 118.188 120.570 -0.422 0.000 2.248 159 I HA -0.254 3.918 4.170 0.004 0.000 0.248 159 I C 2.301 178.378 176.117 -0.066 0.000 1.107 159 I CA 1.717 62.901 61.300 -0.194 0.000 1.373 159 I CB -0.288 37.640 38.000 -0.120 0.000 1.055 159 I HN 0.431 nan 8.210 nan 0.000 0.418 160 F N 1.037 120.897 119.950 -0.150 0.000 2.710 160 F HA -0.046 4.484 4.527 0.005 0.000 0.298 160 F C 2.439 178.205 175.800 -0.056 0.000 1.137 160 F CA 0.687 58.670 58.000 -0.029 0.000 1.444 160 F CB -0.231 38.863 39.000 0.156 0.000 1.111 160 F HN 0.015 nan 8.300 nan 0.000 0.580 161 Q N 0.242 120.056 119.800 0.024 0.000 2.047 161 Q HA -0.262 4.080 4.340 0.004 0.000 0.211 161 Q C 2.320 178.238 176.000 -0.136 0.000 1.005 161 Q CA 2.583 58.365 55.803 -0.035 0.000 0.866 161 Q CB -0.511 28.177 28.738 -0.084 0.000 0.938 161 Q HN 0.431 nan 8.270 nan 0.000 0.414 162 S N 0.797 116.388 115.700 -0.182 0.000 2.404 162 S HA -0.222 4.251 4.470 0.004 0.000 0.230 162 S C 2.071 176.495 174.600 -0.292 0.000 1.046 162 S CA 1.911 59.992 58.200 -0.198 0.000 1.135 162 S CB -0.675 62.417 63.200 -0.181 0.000 1.056 162 S HN 0.424 nan 8.310 nan 0.000 0.426 163 S N 1.552 116.958 115.700 -0.489 0.000 2.387 163 S HA -0.171 4.302 4.470 0.004 0.000 0.230 163 S C 1.831 176.093 174.600 -0.564 0.000 1.035 163 S CA 1.673 59.489 58.200 -0.642 0.000 1.014 163 S CB -0.474 62.071 63.200 -1.092 0.000 0.836 163 S HN 0.384 nan 8.310 nan 0.000 0.466 164 M N 2.328 121.665 119.600 -0.440 0.000 2.159 164 M HA -0.068 4.414 4.480 0.004 0.000 0.263 164 M C 1.908 178.126 176.300 -0.137 0.000 1.063 164 M CA 1.605 56.876 55.300 -0.048 0.000 1.110 164 M CB -1.432 31.284 32.600 0.193 0.000 1.374 164 M HN 0.220 nan 8.290 nan 0.000 0.411 165 T N 0.252 114.716 114.554 -0.150 0.000 2.737 165 T HA -0.146 4.206 4.350 0.004 0.000 0.265 165 T C 1.834 176.436 174.700 -0.163 0.000 1.038 165 T CA 1.578 63.606 62.100 -0.119 0.000 1.144 165 T CB -0.294 68.521 68.868 -0.088 0.000 0.866 165 T HN 0.437 nan 8.240 nan 0.000 0.434 166 K N 0.844 121.111 120.400 -0.221 0.000 2.103 166 K HA -0.082 4.240 4.320 0.004 0.000 0.207 166 K C 2.171 178.503 176.600 -0.447 0.000 1.048 166 K CA 1.317 57.457 56.287 -0.245 0.000 0.930 166 K CB -0.340 32.014 32.500 -0.243 0.000 0.716 166 K HN 0.354 nan 8.250 nan 0.000 0.444 167 I N 0.908 121.081 120.570 -0.660 0.000 2.439 167 I HA -0.242 3.930 4.170 0.004 0.000 0.251 167 I C 2.053 177.898 176.117 -0.453 0.000 1.139 167 I CA 0.788 61.438 61.300 -1.083 0.000 1.438 167 I CB -0.029 37.489 38.000 -0.804 0.000 1.085 167 I HN 0.137 nan 8.210 nan 0.000 0.427 168 L N -0.009 121.084 121.223 -0.216 0.000 2.253 168 L HA -0.055 4.287 4.340 0.004 0.000 0.205 168 L C 2.502 179.379 176.870 0.010 0.000 1.078 168 L CA 0.606 55.406 54.840 -0.067 0.000 0.805 168 L CB -0.646 41.376 42.059 -0.062 0.000 0.963 168 L HN 0.283 nan 8.230 nan 0.000 0.459 169 E N 1.221 121.413 120.200 -0.014 0.000 2.257 169 E HA -0.308 4.044 4.350 0.004 0.000 0.229 169 E C -0.741 175.910 176.600 0.085 0.000 1.089 169 E CA 2.488 58.906 56.400 0.031 0.000 0.947 169 E CB -0.943 28.767 29.700 0.017 0.000 0.808 169 E HN 0.302 nan 8.360 nan 0.000 0.471 170 P HA -0.130 nan 4.420 nan 0.000 0.210 170 P C 1.278 178.625 177.300 0.079 0.000 1.191 170 P CA 1.407 64.614 63.100 0.177 0.000 0.917 170 P CB -0.401 31.545 31.700 0.410 0.000 0.778 171 F N 0.084 119.910 119.950 -0.206 0.000 2.184 171 F HA -0.281 4.249 4.527 0.004 0.000 0.301 171 F C 2.454 178.192 175.800 -0.105 0.000 1.076 171 F CA 1.293 59.141 58.000 -0.253 0.000 1.295 171 F CB -0.141 38.631 39.000 -0.380 0.000 1.026 171 F HN -0.287 nan 8.300 nan 0.000 0.494 172 R N 0.983 121.598 120.500 0.193 0.000 2.082 172 R HA -0.171 4.172 4.340 0.004 0.000 0.234 172 R C 2.082 178.419 176.300 0.062 0.000 1.136 172 R CA 2.156 58.335 56.100 0.132 0.000 0.935 172 R CB -0.440 29.910 30.300 0.083 0.000 0.842 172 R HN 0.221 nan 8.270 nan 0.000 0.430 173 K N -0.658 119.763 120.400 0.035 0.000 2.155 173 K HA -0.116 4.206 4.320 0.004 0.000 0.203 173 K C 2.111 178.695 176.600 -0.027 0.000 1.052 173 K CA 1.125 57.419 56.287 0.010 0.000 0.948 173 K CB -0.023 32.489 32.500 0.020 0.000 0.728 173 K HN 0.113 nan 8.250 nan 0.000 0.448 174 Q N 1.624 121.382 119.800 -0.069 0.000 2.083 174 Q HA -0.054 4.289 4.340 0.004 0.000 0.198 174 Q C 0.086 175.971 176.000 -0.192 0.000 0.969 174 Q CA 1.554 57.274 55.803 -0.138 0.000 0.838 174 Q CB 0.178 28.794 28.738 -0.203 0.000 0.900 174 Q HN 0.118 nan 8.270 nan 0.000 0.436 175 N N 0.170 118.721 118.700 -0.247 0.000 2.761 175 N HA 0.238 4.981 4.740 0.004 0.000 0.317 175 N C -2.380 173.118 175.510 -0.019 0.000 1.546 175 N CA -1.161 51.770 53.050 -0.199 0.000 1.015 175 N CB 1.076 39.309 38.487 -0.424 0.000 1.343 175 N HN 0.178 nan 8.380 nan 0.000 0.504 176 P HA -0.134 nan 4.420 nan 0.000 0.227 176 P C 0.302 177.624 177.300 0.037 0.000 1.145 176 P CA 1.022 64.138 63.100 0.027 0.000 0.769 176 P CB 0.097 31.804 31.700 0.011 0.000 0.769 177 D N -1.896 118.525 120.400 0.035 0.000 2.349 177 D HA -0.032 4.610 4.640 0.004 0.000 0.224 177 D C 0.673 177.019 176.300 0.077 0.000 1.029 177 D CA 0.485 54.512 54.000 0.045 0.000 0.879 177 D CB 0.041 40.862 40.800 0.035 0.000 0.906 177 D HN 0.129 nan 8.370 nan 0.000 0.528 178 I N 0.778 121.411 120.570 0.105 0.000 2.750 178 I HA 0.302 4.475 4.170 0.004 0.000 0.308 178 I C -0.098 176.090 176.117 0.119 0.000 1.016 178 I CA -1.401 59.983 61.300 0.141 0.000 1.098 178 I CB 2.117 40.249 38.000 0.220 0.000 1.279 178 I HN -0.276 nan 8.210 nan 0.000 0.454 179 V N 4.774 124.760 119.914 0.120 0.000 2.409 179 V HA 0.417 4.540 4.120 0.004 0.000 0.290 179 V C -0.280 175.899 176.094 0.143 0.000 1.017 179 V CA -0.563 61.803 62.300 0.110 0.000 0.841 179 V CB 1.752 33.621 31.823 0.078 0.000 1.003 179 V HN 0.330 nan 8.190 nan 0.000 0.426 180 I N 5.165 125.816 120.570 0.135 0.000 2.307 180 I HA 0.387 4.559 4.170 0.004 0.000 0.289 180 I C -0.616 175.633 176.117 0.219 0.000 1.021 180 I CA -0.490 60.893 61.300 0.138 0.000 1.224 180 I CB 0.790 38.816 38.000 0.045 0.000 1.376 180 I HN 0.753 nan 8.210 nan 0.000 0.470 181 Y N 6.561 126.963 120.300 0.169 0.000 2.341 181 Y HA 0.440 4.993 4.550 0.004 0.000 0.338 181 Y C -0.007 176.089 175.900 0.327 0.000 0.965 181 Y CA -0.610 57.620 58.100 0.216 0.000 1.108 181 Y CB 1.442 40.027 38.460 0.209 0.000 1.180 181 Y HN 0.645 nan 8.280 nan 0.000 0.458 182 Q N 5.482 125.008 119.800 -0.458 0.000 2.274 182 Q HA 0.381 4.724 4.340 0.004 0.000 0.260 182 Q C -2.269 173.459 176.000 -0.452 0.000 0.974 182 Q CA -0.861 54.775 55.803 -0.279 0.000 0.876 182 Q CB 1.785 30.434 28.738 -0.149 0.000 1.297 182 Q HN 0.809 nan 8.270 nan 0.000 0.446 183 Y N 5.587 125.824 120.300 -0.105 0.000 2.362 183 Y HA 0.269 4.822 4.550 0.004 0.000 0.326 183 Y C -0.113 175.889 175.900 0.170 0.000 1.083 183 Y CA -0.647 57.465 58.100 0.020 0.000 1.073 183 Y CB 0.993 39.578 38.460 0.208 0.000 1.211 183 Y HN 0.928 nan 8.280 nan 0.000 0.433 184 M N 1.739 121.087 119.600 -0.421 0.000 7.319 184 M HA -0.404 4.079 4.480 0.004 0.000 0.330 184 M C 0.459 176.825 176.300 0.111 0.000 0.480 184 M CA 2.320 57.534 55.300 -0.143 0.000 1.311 184 M CB -1.478 31.156 32.600 0.057 0.000 0.421 184 M HN 0.801 nan 8.290 nan 0.000 0.884 185 D N 0.853 121.375 120.400 0.203 0.000 2.340 185 D HA 0.139 4.782 4.640 0.004 0.000 0.220 185 D C -0.127 176.166 176.300 -0.013 0.000 1.039 185 D CA 0.519 54.575 54.000 0.093 0.000 0.866 185 D CB -0.024 40.814 40.800 0.063 0.000 0.913 185 D HN 0.342 nan 8.370 nan 0.000 0.523 186 D N 0.419 120.890 120.400 0.119 0.000 2.181 186 D HA 0.326 4.968 4.640 0.004 0.000 0.248 186 D C -0.381 175.881 176.300 -0.062 0.000 1.020 186 D CA -0.573 53.415 54.000 -0.020 0.000 0.891 186 D CB 2.323 43.127 40.800 0.005 0.000 1.187 186 D HN -0.116 nan 8.370 nan 0.000 0.443 187 L N 2.185 123.262 121.223 -0.243 0.000 2.333 187 L HA 0.327 4.670 4.340 0.004 0.000 0.280 187 L C -1.538 175.193 176.870 -0.232 0.000 1.004 187 L CA -0.652 54.105 54.840 -0.137 0.000 0.820 187 L CB 0.958 42.927 42.059 -0.149 0.000 1.247 187 L HN 0.224 nan 8.230 nan 0.000 0.416 188 Y N 4.049 124.431 120.300 0.136 0.000 2.331 188 Y HA 0.573 5.125 4.550 0.004 0.000 0.338 188 Y C -0.085 175.910 175.900 0.158 0.000 0.976 188 Y CA -0.856 57.364 58.100 0.201 0.000 1.137 188 Y CB 1.634 40.286 38.460 0.319 0.000 1.172 188 Y HN 0.207 nan 8.280 nan 0.000 0.478 189 V N 3.498 123.550 119.914 0.230 0.000 2.370 189 V HA 0.764 4.887 4.120 0.004 0.000 0.283 189 V C 0.342 176.580 176.094 0.241 0.000 1.023 189 V CA -0.660 61.742 62.300 0.170 0.000 0.857 189 V CB 1.258 33.120 31.823 0.066 0.000 0.985 189 V HN 0.933 nan 8.190 nan 0.000 0.443 190 G N 2.991 111.918 108.800 0.211 0.000 2.482 190 G HA2 0.801 4.763 3.960 0.004 0.000 0.317 190 G HA3 0.801 4.763 3.960 0.004 0.000 0.317 190 G C -0.614 174.406 174.900 0.200 0.000 1.241 190 G CA -0.075 45.145 45.100 0.200 0.000 0.967 190 G HN 1.031 nan 8.290 nan 0.000 0.482 191 S N -0.363 115.453 115.700 0.193 0.000 2.636 191 S HA 0.478 4.951 4.470 0.004 0.000 0.266 191 S C -0.885 173.762 174.600 0.079 0.000 1.147 191 S CA -0.604 57.696 58.200 0.166 0.000 0.815 191 S CB 1.716 65.090 63.200 0.290 0.000 1.119 191 S HN 0.342 nan 8.310 nan 0.000 0.470 192 D N 0.029 120.467 120.400 0.065 0.000 2.469 192 D HA 0.362 5.004 4.640 0.004 0.000 0.213 192 D C -0.028 176.293 176.300 0.035 0.000 1.135 192 D CA -0.237 53.776 54.000 0.021 0.000 0.834 192 D CB 0.082 40.885 40.800 0.005 0.000 1.009 192 D HN 0.260 nan 8.370 nan 0.000 0.507 193 L N 1.348 122.622 121.223 0.085 0.000 2.498 193 L HA 0.029 4.372 4.340 0.004 0.000 0.293 193 L C 0.840 177.753 176.870 0.071 0.000 1.271 193 L CA 0.485 55.380 54.840 0.092 0.000 0.831 193 L CB 0.100 42.249 42.059 0.150 0.000 1.091 193 L HN -0.049 nan 8.230 nan 0.000 0.535 194 E N 0.575 120.813 120.200 0.063 0.000 2.360 194 E HA 0.049 4.401 4.350 0.004 0.000 0.269 194 E C 1.173 177.824 176.600 0.084 0.000 1.022 194 E CA 0.383 56.811 56.400 0.047 0.000 0.887 194 E CB 0.410 30.132 29.700 0.036 0.000 0.990 194 E HN 0.437 nan 8.360 nan 0.000 0.426 195 I N 3.419 124.027 120.570 0.063 0.000 2.182 195 I HA -0.361 3.812 4.170 0.004 0.000 0.248 195 I C 1.645 177.858 176.117 0.162 0.000 1.073 195 I CA 2.110 63.477 61.300 0.112 0.000 1.335 195 I CB -0.186 37.865 38.000 0.084 0.000 1.031 195 I HN 0.763 nan 8.210 nan 0.000 0.420 196 G N -0.648 108.218 108.800 0.110 0.000 2.480 196 G HA2 -0.300 3.663 3.960 0.004 0.000 0.216 196 G HA3 -0.300 3.663 3.960 0.004 0.000 0.216 196 G C 1.449 176.420 174.900 0.119 0.000 1.200 196 G CA 0.505 45.666 45.100 0.100 0.000 0.782 196 G HN 0.343 nan 8.290 nan 0.000 0.554 197 Q N -0.175 119.695 119.800 0.116 0.000 2.181 197 Q HA -0.121 4.222 4.340 0.004 0.000 0.205 197 Q C 2.098 178.190 176.000 0.153 0.000 0.980 197 Q CA 1.607 57.477 55.803 0.113 0.000 0.862 197 Q CB -0.559 28.236 28.738 0.095 0.000 0.905 197 Q HN 0.752 nan 8.270 nan 0.000 0.429 198 H N 0.948 120.073 119.070 0.091 0.000 2.280 198 H HA -0.113 4.445 4.556 0.004 0.000 0.294 198 H C 2.007 177.414 175.328 0.133 0.000 1.064 198 H CA 2.481 58.599 56.048 0.116 0.000 1.208 198 H CB 0.070 29.908 29.762 0.126 0.000 1.365 198 H HN 0.072 nan 8.280 nan 0.000 0.511 199 R N -0.839 119.784 120.500 0.206 0.000 2.174 199 R HA -0.144 4.199 4.340 0.004 0.000 0.253 199 R C 2.384 178.748 176.300 0.106 0.000 1.165 199 R CA 1.965 58.151 56.100 0.142 0.000 0.984 199 R CB -0.545 29.835 30.300 0.133 0.000 0.873 199 R HN 0.387 nan 8.270 nan 0.000 0.456 200 T N 0.432 115.041 114.554 0.092 0.000 2.851 200 T HA -0.018 4.335 4.350 0.004 0.000 0.262 200 T C 1.625 176.372 174.700 0.078 0.000 1.043 200 T CA 0.712 62.860 62.100 0.081 0.000 1.140 200 T CB 0.042 68.952 68.868 0.071 0.000 0.872 200 T HN 0.044 nan 8.240 nan 0.000 0.446 201 K N 1.044 121.482 120.400 0.064 0.000 2.155 201 K HA 0.095 4.417 4.320 0.004 0.000 0.203 201 K C 2.201 178.868 176.600 0.110 0.000 1.052 201 K CA 0.520 56.864 56.287 0.094 0.000 0.948 201 K CB -0.435 32.115 32.500 0.083 0.000 0.728 201 K HN 0.298 nan 8.250 nan 0.000 0.448 202 I N 1.653 122.221 120.570 -0.003 0.000 2.163 202 I HA -0.264 3.909 4.170 0.004 0.000 0.243 202 I C 2.169 178.285 176.117 -0.001 0.000 1.085 202 I CA 1.328 62.607 61.300 -0.035 0.000 1.347 202 I CB -0.837 37.170 38.000 0.012 0.000 1.044 202 I HN 0.216 nan 8.210 nan 0.000 0.408 203 E N 1.083 121.319 120.200 0.061 0.000 2.033 203 E HA -0.252 4.101 4.350 0.004 0.000 0.199 203 E C 2.018 178.667 176.600 0.080 0.000 1.011 203 E CA 1.448 57.882 56.400 0.057 0.000 0.815 203 E CB -0.319 29.433 29.700 0.087 0.000 0.755 203 E HN 0.557 nan 8.360 nan 0.000 0.451 204 E N 0.438 120.724 120.200 0.145 0.000 2.233 204 E HA -0.229 4.124 4.350 0.004 0.000 0.199 204 E C 2.107 178.914 176.600 0.345 0.000 1.004 204 E CA 0.856 57.393 56.400 0.228 0.000 0.819 204 E CB -0.174 29.665 29.700 0.231 0.000 0.738 204 E HN 0.076 nan 8.360 nan 0.000 0.478 205 L N 1.627 122.984 121.223 0.225 0.000 2.007 205 L HA -0.144 4.198 4.340 0.004 0.000 0.205 205 L C 2.287 179.126 176.870 -0.053 0.000 1.073 205 L CA 1.704 56.464 54.840 -0.133 0.000 0.744 205 L CB -0.297 41.411 42.059 -0.585 0.000 0.898 205 L HN -0.046 nan 8.230 nan 0.000 0.435 206 R N -1.074 119.373 120.500 -0.087 0.000 2.200 206 R HA -0.174 4.168 4.340 0.004 0.000 0.234 206 R C 1.888 178.184 176.300 -0.008 0.000 1.127 206 R CA 1.407 57.451 56.100 -0.094 0.000 0.989 206 R CB -0.717 29.474 30.300 -0.182 0.000 0.869 206 R HN 0.396 nan 8.270 nan 0.000 0.459 207 Q N -0.083 119.748 119.800 0.051 0.000 2.269 207 Q HA -0.024 4.319 4.340 0.004 0.000 0.201 207 Q C 1.615 177.675 176.000 0.101 0.000 0.946 207 Q CA 0.917 56.755 55.803 0.059 0.000 0.877 207 Q CB -0.166 28.609 28.738 0.062 0.000 0.963 207 Q HN 0.456 nan 8.270 nan 0.000 0.472 208 H N -0.410 118.721 119.070 0.101 0.000 2.556 208 H HA 0.108 4.667 4.556 0.004 0.000 0.268 208 H C 0.942 176.417 175.328 0.246 0.000 0.996 208 H CA 0.605 56.766 56.048 0.187 0.000 1.157 208 H CB 0.378 30.327 29.762 0.312 0.000 1.355 208 H HN 0.232 nan 8.280 nan 0.000 0.597 209 L N -0.892 120.461 121.223 0.217 0.000 2.433 209 L HA 0.016 4.359 4.340 0.004 0.000 0.200 209 L C 2.418 179.367 176.870 0.133 0.000 1.059 209 L CA 0.129 55.079 54.840 0.184 0.000 0.835 209 L CB -0.085 41.997 42.059 0.039 0.000 1.076 209 L HN 0.121 nan 8.230 nan 0.000 0.481 210 L N 0.191 121.446 121.223 0.053 0.000 2.187 210 L HA -0.205 4.137 4.340 0.004 0.000 0.213 210 L C 2.684 179.552 176.870 -0.003 0.000 1.100 210 L CA 0.764 55.614 54.840 0.017 0.000 0.765 210 L CB -0.383 41.672 42.059 -0.007 0.000 0.904 210 L HN 0.240 nan 8.230 nan 0.000 0.437 211 R N -0.386 120.091 120.500 -0.038 0.000 2.159 211 R HA -0.202 4.140 4.340 0.004 0.000 0.237 211 R C 1.450 177.592 176.300 -0.264 0.000 1.131 211 R CA 1.470 57.437 56.100 -0.222 0.000 0.982 211 R CB -0.237 29.811 30.300 -0.420 0.000 0.868 211 R HN 0.402 nan 8.270 nan 0.000 0.453 212 W N 0.205 121.476 121.300 -0.049 0.000 2.862 212 W HA 0.429 5.092 4.660 0.004 0.000 0.376 212 W C 0.246 176.770 176.519 0.009 0.000 1.028 212 W CA 0.501 57.840 57.345 -0.011 0.000 1.757 212 W CB -0.001 29.469 29.460 0.017 0.000 1.128 212 W HN 0.321 nan 8.180 nan 0.000 0.566 226 P HA -0.038 nan 4.420 nan 0.000 0.268 226 P C -0.484 176.653 177.300 -0.272 0.000 1.189 226 P CA 0.334 63.309 63.100 -0.207 0.000 0.771 226 P CB 0.381 31.997 31.700 -0.141 0.000 0.822 227 F N 1.753 121.635 119.950 -0.114 0.000 2.424 227 F HA 0.218 4.748 4.527 0.004 0.000 0.356 227 F C 0.885 176.600 175.800 -0.140 0.000 1.110 227 F CA 0.087 58.028 58.000 -0.099 0.000 1.161 227 F CB 0.136 39.092 39.000 -0.072 0.000 1.115 227 F HN 0.093 nan 8.300 nan 0.000 0.507 228 L N 4.599 125.831 121.223 0.016 0.000 2.395 228 L HA 0.213 4.556 4.340 0.004 0.000 0.269 228 L C -0.259 176.572 176.870 -0.066 0.000 1.133 228 L CA 0.038 54.764 54.840 -0.190 0.000 0.812 228 L CB 0.799 42.685 42.059 -0.288 0.000 1.125 228 L HN 0.840 nan 8.230 nan 0.000 0.452 229 W N 0.772 122.078 121.300 0.010 0.000 3.686 229 W HA -0.409 4.253 4.660 0.004 0.000 0.320 229 W C 0.512 177.058 176.519 0.045 0.000 0.099 229 W CA 0.186 57.549 57.345 0.030 0.000 0.455 229 W CB -1.143 28.366 29.460 0.082 0.000 0.860 229 W HN 0.431 nan 8.180 nan 0.000 0.437 230 M N 0.733 120.537 119.600 0.341 0.000 2.219 230 M HA 0.504 4.987 4.480 0.004 0.000 0.203 230 M C 1.383 177.658 176.300 -0.042 0.000 1.009 230 M CA 1.435 56.786 55.300 0.086 0.000 1.681 230 M CB -0.114 32.511 32.600 0.042 0.000 1.077 230 M HN 0.374 nan 8.290 nan 0.000 0.827 231 G N -0.522 108.023 108.800 -0.424 0.000 3.678 231 G HA2 0.216 4.178 3.960 0.004 0.000 0.287 231 G HA3 0.216 4.178 3.960 0.004 0.000 0.287 231 G C -0.881 173.694 174.900 -0.543 0.000 1.280 231 G CA -0.182 44.338 45.100 -0.966 0.000 1.118 231 G HN 0.516 nan 8.290 nan 0.000 0.563 232 Y N 0.101 120.381 120.300 -0.035 0.000 2.419 232 Y HA 0.442 4.994 4.550 0.004 0.000 0.328 232 Y C 0.050 176.018 175.900 0.113 0.000 1.162 232 Y CA -1.137 56.994 58.100 0.053 0.000 1.174 232 Y CB 1.735 40.242 38.460 0.079 0.000 1.228 232 Y HN 0.164 nan 8.280 nan 0.000 0.473 233 E N 2.123 122.523 120.200 0.334 0.000 2.195 233 E HA 0.407 4.759 4.350 0.004 0.000 0.271 233 E C -1.499 174.933 176.600 -0.279 0.000 0.923 233 E CA -0.795 55.650 56.400 0.075 0.000 0.790 233 E CB 1.408 31.136 29.700 0.047 0.000 1.155 233 E HN 0.283 nan 8.360 nan 0.000 0.402 234 L N 2.356 123.475 121.223 -0.173 0.000 2.421 234 L HA 0.314 4.657 4.340 0.004 0.000 0.263 234 L C 0.058 176.616 176.870 -0.519 0.000 1.122 234 L CA -0.201 54.566 54.840 -0.123 0.000 0.804 234 L CB 0.371 42.621 42.059 0.318 0.000 1.150 234 L HN 0.531 nan 8.230 nan 0.000 0.457 235 H N 1.085 120.224 119.070 0.116 0.000 2.716 235 H HA 0.235 4.793 4.556 0.004 0.000 0.260 235 H C -2.002 172.998 175.328 -0.546 0.000 1.280 235 H CA -1.639 54.328 56.048 -0.135 0.000 1.506 235 H CB 1.067 30.802 29.762 -0.045 0.000 1.514 235 H HN 0.393 nan 8.280 nan 0.000 0.502 236 P HA -0.167 nan 4.420 nan 0.000 0.218 236 P C 1.172 177.922 177.300 -0.917 0.000 1.148 236 P CA 1.379 63.354 63.100 -1.875 0.000 0.822 236 P CB 0.308 31.259 31.700 -1.249 0.000 0.784 237 D N 0.779 120.893 120.400 -0.476 0.000 2.228 237 D HA -0.213 4.429 4.640 0.004 0.000 0.203 237 D C 0.884 177.089 176.300 -0.158 0.000 0.988 237 D CA 1.190 55.042 54.000 -0.247 0.000 0.864 237 D CB -0.764 39.945 40.800 -0.151 0.000 0.928 237 D HN 0.289 nan 8.370 nan 0.000 0.469 238 K N -0.727 119.591 120.400 -0.136 0.000 2.618 238 K HA 0.139 4.462 4.320 0.004 0.000 0.207 238 K C -0.700 176.050 176.600 0.249 0.000 1.058 238 K CA -0.650 55.664 56.287 0.046 0.000 1.086 238 K CB 0.022 32.565 32.500 0.072 0.000 0.827 238 K HN 0.078 nan 8.250 nan 0.000 0.481 239 W N 3.874 125.184 121.300 0.017 0.000 1.738 239 W HA 0.120 4.783 4.660 0.005 0.000 0.399 239 W C 0.201 176.737 176.519 0.027 0.000 0.744 239 W CA -1.039 56.322 57.345 0.027 0.000 1.695 239 W CB -0.682 28.781 29.460 0.005 0.000 1.820 239 W HN 0.038 nan 8.180 nan 0.000 0.262 240 T N -1.758 112.931 114.554 0.225 0.000 2.884 240 T HA 0.289 4.641 4.350 0.004 0.000 0.298 240 T C 0.057 174.834 174.700 0.128 0.000 0.998 240 T CA -0.688 61.499 62.100 0.144 0.000 1.124 240 T CB 2.349 71.280 68.868 0.105 0.000 0.931 240 T HN 0.002 nan 8.240 nan 0.000 0.531 241 V N 3.452 123.435 119.914 0.114 0.000 2.529 241 V HA 0.138 4.260 4.120 0.004 0.000 0.292 241 V C 0.542 176.686 176.094 0.083 0.000 1.028 241 V CA -0.261 62.098 62.300 0.098 0.000 1.074 241 V CB 0.496 32.387 31.823 0.113 0.000 0.958 241 V HN 1.068 nan 8.190 nan 0.000 0.481 242 Q N 10.599 130.434 119.800 0.057 0.000 2.348 242 Q HA 0.327 4.669 4.340 0.004 0.000 0.251 242 Q C -2.200 173.865 176.000 0.109 0.000 1.113 242 Q CA -1.273 54.570 55.803 0.068 0.000 0.902 242 Q CB 0.843 29.602 28.738 0.035 0.000 1.333 242 Q HN 0.654 nan 8.270 nan 0.000 0.457 243 P HA 0.095 nan 4.420 nan 0.000 0.277 243 P C -0.336 177.041 177.300 0.127 0.000 1.276 243 P CA -0.276 62.893 63.100 0.115 0.000 0.788 243 P CB 0.949 32.692 31.700 0.072 0.000 1.114 244 I N -0.331 120.303 120.570 0.107 0.000 2.532 244 I HA 0.239 4.412 4.170 0.004 0.000 0.292 244 I C 0.541 176.692 176.117 0.057 0.000 1.014 244 I CA -0.610 60.756 61.300 0.110 0.000 1.340 244 I CB 1.391 39.445 38.000 0.091 0.000 1.422 244 I HN 0.156 nan 8.210 nan 0.000 0.528 245 V N 4.094 124.056 119.914 0.080 0.000 3.040 245 V HA 0.646 4.769 4.120 0.004 0.000 0.312 245 V C -0.814 175.327 176.094 0.080 0.000 1.115 245 V CA -0.905 61.431 62.300 0.061 0.000 0.998 245 V CB 2.099 33.959 31.823 0.062 0.000 1.042 245 V HN 0.531 nan 8.190 nan 0.000 0.433 246 L N 2.292 123.563 121.223 0.079 0.000 2.342 246 L HA 0.642 4.985 4.340 0.004 0.000 0.271 246 L C -2.308 174.644 176.870 0.137 0.000 1.008 246 L CA -1.778 53.136 54.840 0.123 0.000 0.818 246 L CB 2.632 44.766 42.059 0.125 0.000 1.296 246 L HN 0.572 nan 8.230 nan 0.000 0.427 247 P HA 0.060 nan 4.420 nan 0.000 0.270 247 P C -0.997 176.359 177.300 0.094 0.000 1.242 247 P CA -0.083 63.048 63.100 0.053 0.000 0.768 247 P CB 0.830 32.498 31.700 -0.053 0.000 0.820 248 E N 3.762 123.994 120.200 0.053 0.000 2.081 248 E HA 0.228 4.581 4.350 0.004 0.000 0.281 248 E C -0.179 176.392 176.600 -0.048 0.000 0.986 248 E CA -0.651 55.814 56.400 0.108 0.000 0.796 248 E CB 0.556 30.312 29.700 0.092 0.000 1.085 248 E HN 0.379 nan 8.360 nan 0.000 0.398 249 K N 2.225 122.527 120.400 -0.163 0.000 2.466 249 K HA 0.421 4.743 4.320 0.004 0.000 0.260 249 K C -0.587 175.896 176.600 -0.195 0.000 1.011 249 K CA -0.855 55.241 56.287 -0.318 0.000 0.871 249 K CB 1.473 33.588 32.500 -0.642 0.000 1.404 249 K HN 0.074 nan 8.250 nan 0.000 0.450 250 D N 0.992 121.300 120.400 -0.154 0.000 2.036 250 D HA -0.066 4.577 4.640 0.004 0.000 0.236 250 D C 0.058 176.351 176.300 -0.012 0.000 0.976 250 D CA 0.941 54.916 54.000 -0.042 0.000 0.918 250 D CB -0.255 40.519 40.800 -0.043 0.000 1.094 250 D HN 0.428 nan 8.370 nan 0.000 0.459 251 S N -0.778 114.893 115.700 -0.049 0.000 2.580 251 S HA 0.298 4.771 4.470 0.004 0.000 0.274 251 S C -0.864 173.700 174.600 -0.060 0.000 1.329 251 S CA -0.429 57.786 58.200 0.025 0.000 1.036 251 S CB 0.378 63.586 63.200 0.013 0.000 0.919 251 S HN 0.186 nan 8.310 nan 0.000 0.515 252 W N 1.732 123.031 121.300 -0.001 0.000 2.411 252 W HA 0.381 5.044 4.660 0.005 0.000 0.317 252 W C 0.636 177.155 176.519 0.001 0.000 1.030 252 W CA -0.631 56.714 57.345 0.000 0.000 1.239 252 W CB 1.019 30.479 29.460 -0.000 0.000 1.304 252 W HN 0.686 nan 8.180 nan 0.000 0.437 253 T N -1.243 113.410 114.554 0.166 0.000 2.847 253 T HA 0.247 4.600 4.350 0.004 0.000 0.279 253 T C 0.974 175.757 174.700 0.137 0.000 0.984 253 T CA -0.690 61.478 62.100 0.113 0.000 0.988 253 T CB 1.285 70.181 68.868 0.047 0.000 1.040 253 T HN 0.182 nan 8.240 nan 0.000 0.528 254 V N 1.798 121.767 119.914 0.092 0.000 2.282 254 V HA -0.231 3.891 4.120 0.004 0.000 0.249 254 V C 2.853 179.000 176.094 0.088 0.000 1.057 254 V CA 2.448 64.796 62.300 0.081 0.000 1.032 254 V CB -1.295 30.559 31.823 0.052 0.000 0.645 254 V HN 1.027 nan 8.190 nan 0.000 0.447 255 N N -0.122 118.621 118.700 0.071 0.000 2.043 255 N HA -0.241 4.501 4.740 0.004 0.000 0.193 255 N C 1.582 177.151 175.510 0.098 0.000 1.037 255 N CA 1.790 54.879 53.050 0.065 0.000 0.851 255 N CB -0.101 38.408 38.487 0.037 0.000 1.027 255 N HN 0.472 nan 8.380 nan 0.000 0.422 256 D N 1.000 121.468 120.400 0.115 0.000 2.116 256 D HA -0.164 4.479 4.640 0.004 0.000 0.193 256 D C 2.036 178.531 176.300 0.326 0.000 0.998 256 D CA 0.810 54.914 54.000 0.173 0.000 0.836 256 D CB -0.345 40.527 40.800 0.121 0.000 0.951 256 D HN 0.358 nan 8.370 nan 0.000 0.449 257 I N 1.040 121.797 120.570 0.312 0.000 2.226 257 I HA -0.222 3.950 4.170 0.004 0.000 0.245 257 I C 2.299 178.499 176.117 0.138 0.000 1.100 257 I CA 1.163 62.591 61.300 0.213 0.000 1.374 257 I CB -1.188 36.880 38.000 0.113 0.000 1.057 257 I HN 0.165 nan 8.210 nan 0.000 0.413 258 Q N 0.675 120.547 119.800 0.120 0.000 2.050 258 Q HA -0.221 4.121 4.340 0.004 0.000 0.202 258 Q C 2.259 178.332 176.000 0.122 0.000 0.980 258 Q CA 1.483 57.344 55.803 0.097 0.000 0.840 258 Q CB -0.176 28.609 28.738 0.079 0.000 0.898 258 Q HN 0.397 nan 8.270 nan 0.000 0.424 259 K N 0.498 120.980 120.400 0.138 0.000 2.097 259 K HA -0.150 4.173 4.320 0.004 0.000 0.206 259 K C 1.913 178.627 176.600 0.190 0.000 1.049 259 K CA 0.648 57.028 56.287 0.156 0.000 0.933 259 K CB -0.226 32.350 32.500 0.127 0.000 0.717 259 K HN 0.022 nan 8.250 nan 0.000 0.442 260 L N 0.403 121.753 121.223 0.211 0.000 1.970 260 L HA -0.197 4.145 4.340 0.004 0.000 0.212 260 L C 1.918 178.854 176.870 0.110 0.000 1.071 260 L CA 1.668 56.627 54.840 0.199 0.000 0.751 260 L CB -0.659 41.527 42.059 0.212 0.000 0.889 260 L HN -0.033 nan 8.230 nan 0.000 0.432 261 V N 0.111 120.071 119.914 0.076 0.000 2.332 261 V HA -0.269 3.853 4.120 0.004 0.000 0.248 261 V C 2.594 178.727 176.094 0.065 0.000 1.055 261 V CA 1.837 64.161 62.300 0.040 0.000 1.038 261 V CB -1.701 30.139 31.823 0.029 0.000 0.651 261 V HN 0.670 nan 8.190 nan 0.000 0.450 262 G N -0.464 108.412 108.800 0.127 0.000 2.514 262 G HA2 -0.365 3.597 3.960 0.004 0.000 0.217 262 G HA3 -0.365 3.597 3.960 0.004 0.000 0.217 262 G C 1.636 176.637 174.900 0.169 0.000 1.198 262 G CA 1.268 46.488 45.100 0.200 0.000 0.780 262 G HN 0.486 nan 8.290 nan 0.000 0.565 263 K N -0.098 120.433 120.400 0.218 0.000 2.063 263 K HA -0.003 4.320 4.320 0.004 0.000 0.208 263 K C 2.598 179.198 176.600 -0.001 0.000 1.048 263 K CA 0.927 57.265 56.287 0.085 0.000 0.928 263 K CB -0.276 32.381 32.500 0.262 0.000 0.713 263 K HN 0.348 nan 8.250 nan 0.000 0.442 264 L N 0.619 121.844 121.223 0.003 0.000 1.970 264 L HA -0.265 4.077 4.340 0.004 0.000 0.212 264 L C 2.386 179.174 176.870 -0.137 0.000 1.071 264 L CA 1.855 56.654 54.840 -0.068 0.000 0.751 264 L CB -0.869 41.156 42.059 -0.057 0.000 0.889 264 L HN 0.361 nan 8.230 nan 0.000 0.432 265 N N -0.449 118.189 118.700 -0.104 0.000 2.060 265 N HA -0.295 4.448 4.740 0.004 0.000 0.195 265 N C 1.601 176.981 175.510 -0.216 0.000 1.028 265 N CA 2.035 55.009 53.050 -0.127 0.000 0.861 265 N CB -0.367 38.085 38.487 -0.057 0.000 1.029 265 N HN 0.406 nan 8.380 nan 0.000 0.428 266 W N 1.292 122.284 121.300 -0.513 0.000 2.315 266 W HA -0.147 4.516 4.660 0.005 0.000 0.323 266 W C 2.289 178.496 176.519 -0.519 0.000 1.233 266 W CA 2.564 59.460 57.345 -0.749 0.000 1.267 266 W CB -1.134 27.316 29.460 -1.683 0.000 1.160 266 W HN 0.129 nan 8.180 nan 0.000 0.474 267 A N 0.611 122.847 122.820 -0.974 0.000 2.032 267 A HA -0.270 4.052 4.320 0.004 0.000 0.221 267 A C 2.193 179.415 177.584 -0.603 0.000 1.165 267 A CA 3.064 54.455 52.037 -1.076 0.000 0.645 267 A CB -1.657 16.988 19.000 -0.591 0.000 0.807 267 A HN 0.573 nan 8.150 nan 0.000 0.453 268 S N -0.446 114.998 115.700 -0.427 0.000 2.400 268 S HA -0.301 4.172 4.470 0.004 0.000 0.232 268 S C 1.898 176.276 174.600 -0.371 0.000 1.025 268 S CA 1.540 59.560 58.200 -0.300 0.000 0.993 268 S CB -0.617 62.449 63.200 -0.224 0.000 0.808 268 S HN 0.700 nan 8.310 nan 0.000 0.478 269 Q N 0.570 120.055 119.800 -0.526 0.000 2.112 269 Q HA -0.090 4.252 4.340 0.004 0.000 0.206 269 Q C 2.144 177.766 176.000 -0.630 0.000 0.987 269 Q CA 2.077 57.497 55.803 -0.639 0.000 0.858 269 Q CB -0.404 27.754 28.738 -0.966 0.000 0.905 269 Q HN 0.682 nan 8.270 nan 0.000 0.420 270 I N -1.090 119.094 120.570 -0.643 0.000 2.244 270 I HA -0.172 4.000 4.170 0.004 0.000 0.231 270 I C 0.289 176.097 176.117 -0.516 0.000 1.065 270 I CA 0.480 61.432 61.300 -0.580 0.000 1.358 270 I CB -0.122 37.491 38.000 -0.644 0.000 1.130 270 I HN 0.056 nan 8.210 nan 0.000 0.411 271 Y N 2.928 123.028 120.300 -0.334 0.000 2.613 271 Y HA 0.168 4.721 4.550 0.004 0.000 0.354 271 Y C -1.597 174.154 175.900 -0.248 0.000 1.063 271 Y CA -2.260 55.682 58.100 -0.263 0.000 1.384 271 Y CB -0.376 37.935 38.460 -0.249 0.000 1.199 271 Y HN 0.171 nan 8.280 nan 0.000 0.517 272 P HA -0.041 nan 4.420 nan 0.000 0.247 272 P C 1.105 178.353 177.300 -0.087 0.000 1.225 272 P CA 0.709 63.736 63.100 -0.121 0.000 0.768 272 P CB 0.217 31.839 31.700 -0.129 0.000 1.020 273 G N -0.132 108.632 108.800 -0.061 0.000 3.042 273 G HA2 0.093 4.055 3.960 0.004 0.000 0.212 273 G HA3 0.093 4.055 3.960 0.004 0.000 0.212 273 G C 0.611 175.463 174.900 -0.080 0.000 1.166 273 G CA -0.146 44.916 45.100 -0.064 0.000 0.767 273 G HN 0.133 nan 8.290 nan 0.000 0.546 274 I N 1.350 121.864 120.570 -0.093 0.000 2.471 274 I HA 0.231 4.403 4.170 0.004 0.000 0.286 274 I C -0.063 175.995 176.117 -0.099 0.000 1.079 274 I CA 0.178 61.412 61.300 -0.110 0.000 1.398 274 I CB 0.720 38.640 38.000 -0.134 0.000 1.403 274 I HN -0.004 nan 8.210 nan 0.000 0.530 275 K N 5.203 125.548 120.400 -0.092 0.000 2.345 275 K HA 0.481 4.803 4.320 0.004 0.000 0.255 275 K C 0.185 176.735 176.600 -0.083 0.000 0.934 275 K CA -0.579 55.659 56.287 -0.081 0.000 0.801 275 K CB 2.945 35.402 32.500 -0.072 0.000 1.137 275 K HN 0.285 nan 8.250 nan 0.000 0.424 276 V N 2.187 122.057 119.914 -0.075 0.000 3.570 276 V HA -0.018 4.105 4.120 0.004 0.000 0.257 276 V C 1.950 178.006 176.094 -0.063 0.000 1.272 276 V CA 0.261 62.518 62.300 -0.071 0.000 1.079 276 V CB -0.181 31.607 31.823 -0.060 0.000 0.829 276 V HN 0.768 nan 8.190 nan 0.000 0.454 277 R N 0.570 121.037 120.500 -0.056 0.000 2.312 277 R HA -0.349 3.994 4.340 0.004 0.000 0.233 277 R C 2.432 178.702 176.300 -0.050 0.000 1.097 277 R CA 2.882 58.953 56.100 -0.048 0.000 0.864 277 R CB -0.426 29.847 30.300 -0.046 0.000 0.987 277 R HN 0.452 nan 8.270 nan 0.000 0.405 278 Q N -0.139 119.625 119.800 -0.059 0.000 2.096 278 Q HA -0.159 4.183 4.340 0.004 0.000 0.204 278 Q C 2.380 178.336 176.000 -0.073 0.000 0.982 278 Q CA 1.626 57.390 55.803 -0.064 0.000 0.850 278 Q CB -0.245 28.449 28.738 -0.074 0.000 0.901 278 Q HN 0.452 nan 8.270 nan 0.000 0.422 279 L N -0.576 120.595 121.223 -0.088 0.000 2.093 279 L HA -0.164 4.179 4.340 0.004 0.000 0.208 279 L C 2.590 179.425 176.870 -0.059 0.000 1.085 279 L CA 0.713 55.494 54.840 -0.098 0.000 0.755 279 L CB -0.406 41.581 42.059 -0.119 0.000 0.904 279 L HN 0.223 nan 8.230 nan 0.000 0.435 280 C N -0.098 119.175 119.300 -0.045 0.000 2.472 280 C HA -0.080 4.382 4.460 0.004 0.000 0.278 280 C C 2.636 177.612 174.990 -0.023 0.000 1.447 280 C CA 0.613 59.616 59.018 -0.026 0.000 1.773 280 C CB -0.854 26.872 27.740 -0.023 0.000 1.793 280 C HN 0.390 nan 8.230 nan 0.000 0.544 281 K N 0.105 120.486 120.400 -0.031 0.000 2.243 281 K HA 0.074 4.396 4.320 0.004 0.000 0.201 281 K C 1.656 178.242 176.600 -0.022 0.000 1.051 281 K CA 0.838 57.109 56.287 -0.026 0.000 0.970 281 K CB -0.076 32.406 32.500 -0.031 0.000 0.755 281 K HN 0.475 nan 8.250 nan 0.000 0.465 282 L N 0.594 121.800 121.223 -0.028 0.000 2.201 282 L HA -0.115 4.228 4.340 0.004 0.000 0.212 282 L C 0.945 177.812 176.870 -0.004 0.000 1.105 282 L CA 0.405 55.233 54.840 -0.020 0.000 0.775 282 L CB -0.133 41.907 42.059 -0.032 0.000 0.913 282 L HN 0.080 nan 8.230 nan 0.000 0.440 283 L N 0.428 121.649 121.223 -0.003 0.000 2.862 283 L HA 0.094 4.437 4.340 0.004 0.000 0.240 283 L C 0.687 177.561 176.870 0.005 0.000 1.283 283 L CA 0.295 55.140 54.840 0.008 0.000 1.117 283 L CB -1.131 40.935 42.059 0.012 0.000 1.444 283 L HN 0.009 nan 8.230 nan 0.000 0.456 284 R N 0.857 121.358 120.500 0.002 0.000 2.343 284 R HA 0.459 4.801 4.340 0.004 0.000 0.326 284 R C 0.866 177.169 176.300 0.005 0.000 1.055 284 R CA 0.904 57.005 56.100 0.001 0.000 0.961 284 R CB -0.261 30.038 30.300 -0.002 0.000 0.978 284 R HN 0.497 nan 8.270 nan 0.000 0.443 285 G N 2.459 111.262 108.800 0.005 0.000 2.693 285 G HA2 -0.283 3.679 3.960 0.004 0.000 0.226 285 G HA3 -0.283 3.679 3.960 0.004 0.000 0.226 285 G C -0.415 174.491 174.900 0.010 0.000 1.354 285 G CA -0.221 44.883 45.100 0.007 0.000 0.873 285 G HN 0.717 nan 8.290 nan 0.000 0.562 286 T N -0.380 114.180 114.554 0.010 0.000 3.629 286 T HA 0.560 4.913 4.350 0.004 0.000 0.317 286 T C 0.487 175.194 174.700 0.012 0.000 1.690 286 T CA -0.004 62.103 62.100 0.011 0.000 1.276 286 T CB 0.111 68.985 68.868 0.010 0.000 1.205 286 T HN 0.690 nan 8.240 nan 0.000 0.824 287 K N 1.261 121.670 120.400 0.015 0.000 2.107 287 K HA 0.641 4.964 4.320 0.004 0.000 0.251 287 K C 0.399 177.009 176.600 0.017 0.000 1.012 287 K CA -0.866 55.430 56.287 0.016 0.000 0.920 287 K CB 0.760 33.271 32.500 0.019 0.000 1.033 287 K HN 0.494 nan 8.250 nan 0.000 0.478 288 A N 1.809 124.639 122.820 0.016 0.000 2.409 288 A HA 0.060 4.383 4.320 0.004 0.000 0.262 288 A C 1.091 178.687 177.584 0.019 0.000 1.113 288 A CA -0.394 51.652 52.037 0.015 0.000 0.790 288 A CB 0.086 19.093 19.000 0.012 0.000 1.046 288 A HN 0.714 nan 8.150 nan 0.000 0.496 289 L N 2.689 123.923 121.223 0.018 0.000 2.064 289 L HA -0.233 4.110 4.340 0.004 0.000 0.216 289 L C 2.746 179.630 176.870 0.023 0.000 1.077 289 L CA 2.967 57.820 54.840 0.022 0.000 0.766 289 L CB -0.670 41.398 42.059 0.016 0.000 0.890 289 L HN 0.905 nan 8.230 nan 0.000 0.435 290 T N -3.902 110.661 114.554 0.016 0.000 3.129 290 T HA 0.001 4.353 4.350 0.004 0.000 0.251 290 T C 0.810 175.521 174.700 0.018 0.000 1.117 290 T CA -0.292 61.816 62.100 0.013 0.000 1.034 290 T CB -0.403 68.468 68.868 0.005 0.000 0.968 290 T HN 0.342 nan 8.240 nan 0.000 0.526 291 E N 1.696 121.909 120.200 0.023 0.000 2.452 291 E HA 0.171 4.524 4.350 0.004 0.000 0.261 291 E C -0.789 175.834 176.600 0.038 0.000 0.987 291 E CA -0.328 56.088 56.400 0.026 0.000 0.926 291 E CB 0.576 30.291 29.700 0.025 0.000 0.934 291 E HN 0.124 nan 8.360 nan 0.000 0.452 292 V N 6.539 126.476 119.914 0.038 0.000 2.385 292 V HA 0.151 4.273 4.120 0.004 0.000 0.269 292 V C 0.284 176.417 176.094 0.065 0.000 1.043 292 V CA -0.476 61.858 62.300 0.056 0.000 0.906 292 V CB 0.650 32.499 31.823 0.044 0.000 0.995 292 V HN 0.559 nan 8.190 nan 0.000 0.467 293 I N 7.295 127.920 120.570 0.092 0.000 2.331 293 I HA 0.414 4.586 4.170 0.004 0.000 0.292 293 I C -2.287 173.880 176.117 0.083 0.000 0.998 293 I CA -2.335 59.011 61.300 0.076 0.000 1.267 293 I CB 1.582 39.623 38.000 0.069 0.000 1.386 293 I HN 0.404 nan 8.210 nan 0.000 0.476 294 P HA 0.306 nan 4.420 nan 0.000 0.284 294 P C -0.748 176.554 177.300 0.003 0.000 1.253 294 P CA -0.568 62.556 63.100 0.041 0.000 0.800 294 P CB 0.803 32.520 31.700 0.027 0.000 0.961 295 L N 2.776 123.988 121.223 -0.018 0.000 2.261 295 L HA 0.278 4.621 4.340 0.004 0.000 0.289 295 L C 1.078 177.912 176.870 -0.060 0.000 1.059 295 L CA 0.163 54.955 54.840 -0.080 0.000 0.816 295 L CB -0.009 41.952 42.059 -0.163 0.000 1.191 295 L HN 0.402 nan 8.230 nan 0.000 0.431 296 T N -0.962 113.557 114.554 -0.058 0.000 2.900 296 T HA 0.090 4.442 4.350 0.004 0.000 0.307 296 T C 1.199 175.866 174.700 -0.055 0.000 1.065 296 T CA -0.610 61.463 62.100 -0.046 0.000 1.105 296 T CB 0.875 69.718 68.868 -0.041 0.000 0.979 296 T HN 0.559 nan 8.240 nan 0.000 0.544 297 E N 1.796 121.971 120.200 -0.042 0.000 2.065 297 E HA -0.214 4.139 4.350 0.004 0.000 0.201 297 E C 1.990 178.558 176.600 -0.053 0.000 1.016 297 E CA 2.020 58.394 56.400 -0.043 0.000 0.818 297 E CB -0.420 29.261 29.700 -0.032 0.000 0.749 297 E HN 0.845 nan 8.360 nan 0.000 0.453 298 E N 0.654 120.824 120.200 -0.050 0.000 2.086 298 E HA -0.213 4.139 4.350 0.004 0.000 0.200 298 E C 1.893 178.451 176.600 -0.071 0.000 1.012 298 E CA 1.648 58.016 56.400 -0.054 0.000 0.812 298 E CB -0.502 29.169 29.700 -0.048 0.000 0.743 298 E HN 0.350 nan 8.360 nan 0.000 0.453 299 A N 0.917 123.686 122.820 -0.084 0.000 1.873 299 A HA -0.182 4.140 4.320 0.004 0.000 0.215 299 A C 2.102 179.603 177.584 -0.139 0.000 1.186 299 A CA 1.308 53.274 52.037 -0.118 0.000 0.616 299 A CB -0.380 18.539 19.000 -0.134 0.000 0.823 299 A HN 0.079 nan 8.150 nan 0.000 0.442 300 E N 0.203 120.328 120.200 -0.124 0.000 2.049 300 E HA -0.202 4.150 4.350 0.004 0.000 0.198 300 E C 1.979 178.521 176.600 -0.097 0.000 1.007 300 E CA 1.411 57.741 56.400 -0.118 0.000 0.809 300 E CB -0.451 29.201 29.700 -0.079 0.000 0.749 300 E HN 0.671 nan 8.360 nan 0.000 0.450 301 L N 0.456 121.632 121.223 -0.077 0.000 2.362 301 L HA -0.127 4.215 4.340 0.004 0.000 0.219 301 L C 2.499 179.323 176.870 -0.075 0.000 1.134 301 L CA 0.789 55.590 54.840 -0.065 0.000 0.807 301 L CB -0.297 41.730 42.059 -0.052 0.000 0.927 301 L HN 0.156 nan 8.230 nan 0.000 0.447 302 E N 0.771 120.916 120.200 -0.092 0.000 2.033 302 E HA -0.227 4.126 4.350 0.004 0.000 0.189 302 E C 2.196 178.729 176.600 -0.112 0.000 0.979 302 E CA 0.731 57.072 56.400 -0.098 0.000 0.802 302 E CB 0.008 29.646 29.700 -0.104 0.000 0.763 302 E HN 0.244 nan 8.360 nan 0.000 0.449 303 L N 1.309 122.447 121.223 -0.140 0.000 1.989 303 L HA -0.131 4.212 4.340 0.004 0.000 0.211 303 L C 2.365 179.171 176.870 -0.105 0.000 1.071 303 L CA 2.440 57.190 54.840 -0.150 0.000 0.749 303 L CB -1.023 40.902 42.059 -0.223 0.000 0.890 303 L HN 0.241 nan 8.230 nan 0.000 0.431 304 A N -0.818 121.949 122.820 -0.089 0.000 1.903 304 A HA -0.346 3.977 4.320 0.004 0.000 0.219 304 A C 2.329 179.872 177.584 -0.067 0.000 1.191 304 A CA 2.237 54.237 52.037 -0.062 0.000 0.638 304 A CB -0.895 18.074 19.000 -0.051 0.000 0.823 304 A HN 0.659 nan 8.150 nan 0.000 0.451 305 E N -0.383 119.773 120.200 -0.074 0.000 2.028 305 E HA -0.198 4.154 4.350 0.004 0.000 0.191 305 E C 1.928 178.469 176.600 -0.099 0.000 0.988 305 E CA 1.252 57.606 56.400 -0.077 0.000 0.799 305 E CB -0.143 29.514 29.700 -0.072 0.000 0.755 305 E HN 0.587 nan 8.360 nan 0.000 0.447 306 N N 0.557 119.191 118.700 -0.109 0.000 2.104 306 N HA -0.198 4.544 4.740 0.004 0.000 0.190 306 N C 1.847 177.267 175.510 -0.149 0.000 1.024 306 N CA 1.002 53.972 53.050 -0.134 0.000 0.853 306 N CB -0.328 38.084 38.487 -0.124 0.000 1.008 306 N HN 0.168 nan 8.380 nan 0.000 0.424 307 R N 1.067 121.501 120.500 -0.111 0.000 2.096 307 R HA -0.049 4.294 4.340 0.004 0.000 0.235 307 R C 1.556 177.792 176.300 -0.107 0.000 1.127 307 R CA 0.965 57.010 56.100 -0.092 0.000 0.968 307 R CB 0.157 30.427 30.300 -0.049 0.000 0.861 307 R HN 0.152 nan 8.270 nan 0.000 0.440 308 E N 0.440 120.579 120.200 -0.102 0.000 2.152 308 E HA -0.132 4.221 4.350 0.004 0.000 0.192 308 E C 1.962 178.480 176.600 -0.137 0.000 0.983 308 E CA 0.891 57.235 56.400 -0.094 0.000 0.818 308 E CB 0.007 29.666 29.700 -0.069 0.000 0.758 308 E HN 0.444 nan 8.360 nan 0.000 0.467 309 I N 0.733 121.187 120.570 -0.193 0.000 2.252 309 I HA -0.254 3.919 4.170 0.004 0.000 0.245 309 I C 2.212 178.039 176.117 -0.484 0.000 1.102 309 I CA 0.837 61.968 61.300 -0.281 0.000 1.385 309 I CB -0.284 37.543 38.000 -0.289 0.000 1.064 309 I HN 0.029 nan 8.210 nan 0.000 0.414 310 L N 0.642 121.555 121.223 -0.516 0.000 2.456 310 L HA -0.112 4.231 4.340 0.004 0.000 0.224 310 L C 2.254 178.958 176.870 -0.277 0.000 1.148 310 L CA 0.779 55.270 54.840 -0.582 0.000 0.825 310 L CB -0.656 41.174 42.059 -0.382 0.000 0.937 310 L HN 0.185 nan 8.230 nan 0.000 0.450 311 K N 0.269 120.567 120.400 -0.171 0.000 2.281 311 K HA -0.056 4.267 4.320 0.004 0.000 0.203 311 K C 0.311 176.902 176.600 -0.015 0.000 1.046 311 K CA 0.871 57.119 56.287 -0.065 0.000 0.938 311 K CB 0.021 32.495 32.500 -0.043 0.000 0.737 311 K HN 0.393 nan 8.250 nan 0.000 0.458 312 E N 0.364 120.556 120.200 -0.013 0.000 2.317 312 E HA 0.270 4.622 4.350 0.004 0.000 0.270 312 E C -2.642 174.072 176.600 0.190 0.000 0.885 312 E CA -2.271 54.182 56.400 0.088 0.000 0.760 312 E CB 2.350 32.124 29.700 0.124 0.000 1.227 312 E HN -0.098 nan 8.360 nan 0.000 0.434 313 P HA -0.002 nan 4.420 nan 0.000 0.269 313 P C 0.200 177.629 177.300 0.215 0.000 1.215 313 P CA -0.238 63.005 63.100 0.239 0.000 0.780 313 P CB 0.701 32.491 31.700 0.151 0.000 0.898 314 V N 3.450 123.358 119.914 -0.010 0.000 2.763 314 V HA -0.038 4.085 4.120 0.004 0.000 0.306 314 V C 0.776 176.856 176.094 -0.023 0.000 1.059 314 V CA 0.170 62.336 62.300 -0.223 0.000 1.138 314 V CB -0.620 30.818 31.823 -0.642 0.000 0.940 314 V HN 0.501 nan 8.190 nan 0.000 0.489 315 H N 4.117 123.145 119.070 -0.070 0.000 2.679 315 H HA 0.431 4.990 4.556 0.004 0.000 0.369 315 H C 1.268 176.520 175.328 -0.127 0.000 1.178 315 H CA -0.094 55.914 56.048 -0.067 0.000 1.419 315 H CB 0.639 30.399 29.762 -0.003 0.000 1.458 315 H HN 1.047 nan 8.280 nan 0.000 0.605 316 G N 0.533 109.307 108.800 -0.045 0.000 2.136 316 G HA2 -0.277 3.685 3.960 0.004 0.000 0.242 316 G HA3 -0.277 3.685 3.960 0.004 0.000 0.242 316 G C 0.057 174.738 174.900 -0.364 0.000 0.989 316 G CA 0.304 45.340 45.100 -0.107 0.000 0.682 316 G HN 0.638 nan 8.290 nan 0.000 0.522 317 V N -1.660 117.902 119.914 -0.588 0.000 2.277 317 V HA 0.767 4.890 4.120 0.004 0.000 0.269 317 V C -0.207 175.546 176.094 -0.569 0.000 1.036 317 V CA -1.772 60.286 62.300 -0.403 0.000 0.821 317 V CB -0.226 31.490 31.823 -0.179 0.000 1.052 317 V HN 0.242 nan 8.190 nan 0.000 0.462 318 Y N 3.537 123.888 120.300 0.085 0.000 2.446 318 Y HA 0.602 5.155 4.550 0.005 0.000 0.338 318 Y C -0.120 175.853 175.900 0.121 0.000 1.055 318 Y CA -1.341 56.831 58.100 0.120 0.000 1.101 318 Y CB 1.592 40.107 38.460 0.091 0.000 1.221 318 Y HN 0.720 nan 8.280 nan 0.000 0.460 319 Y N 2.853 123.256 120.300 0.170 0.000 2.309 319 Y HA 0.414 4.967 4.550 0.004 0.000 0.327 319 Y C -0.845 175.077 175.900 0.036 0.000 1.172 319 Y CA -1.165 56.945 58.100 0.017 0.000 1.280 319 Y CB 0.772 39.209 38.460 -0.039 0.000 1.234 319 Y HN 0.728 nan 8.280 nan 0.000 0.512 320 D N 5.758 125.720 120.400 -0.730 0.000 2.593 320 D HA 0.363 5.006 4.640 0.004 0.000 0.251 320 D C -2.658 173.113 176.300 -0.882 0.000 1.140 320 D CA -2.248 51.417 54.000 -0.560 0.000 0.855 320 D CB 2.435 43.096 40.800 -0.232 0.000 1.267 320 D HN 0.244 nan 8.370 nan 0.000 0.532 321 P HA -0.270 nan 4.420 nan 0.000 0.218 321 P C 1.117 178.287 177.300 -0.217 0.000 1.150 321 P CA 1.417 64.373 63.100 -0.239 0.000 0.841 321 P CB 0.057 31.792 31.700 0.059 0.000 0.784 322 S N -2.198 113.379 115.700 -0.205 0.000 2.419 322 S HA -0.110 4.363 4.470 0.004 0.000 0.235 322 S C 1.061 175.560 174.600 -0.169 0.000 1.019 322 S CA 1.244 59.356 58.200 -0.146 0.000 0.982 322 S CB -0.523 62.606 63.200 -0.118 0.000 0.789 322 S HN 0.080 nan 8.310 nan 0.000 0.490 323 K N 1.520 121.766 120.400 -0.257 0.000 2.238 323 K HA 0.452 4.774 4.320 0.004 0.000 0.239 323 K C -0.911 175.539 176.600 -0.249 0.000 0.987 323 K CA -0.809 55.340 56.287 -0.231 0.000 0.857 323 K CB 0.778 33.142 32.500 -0.228 0.000 1.154 323 K HN -0.006 nan 8.250 nan 0.000 0.439 324 D N 0.989 121.267 120.400 -0.204 0.000 2.372 324 D HA 0.099 4.742 4.640 0.004 0.000 0.243 324 D C -0.432 175.698 176.300 -0.283 0.000 1.121 324 D CA -0.205 53.671 54.000 -0.206 0.000 0.898 324 D CB 0.554 41.246 40.800 -0.180 0.000 1.202 324 D HN 0.006 nan 8.370 nan 0.000 0.428 325 L N 3.382 124.430 121.223 -0.291 0.000 2.257 325 L HA 0.376 4.719 4.340 0.004 0.000 0.290 325 L C -0.300 176.291 176.870 -0.465 0.000 1.044 325 L CA -0.174 54.433 54.840 -0.390 0.000 0.810 325 L CB 0.584 42.434 42.059 -0.348 0.000 1.193 325 L HN 0.288 nan 8.230 nan 0.000 0.425 326 I N 3.398 123.585 120.570 -0.638 0.000 2.498 326 I HA 0.691 4.864 4.170 0.004 0.000 0.301 326 I C 0.036 175.750 176.117 -0.673 0.000 0.984 326 I CA -0.699 60.172 61.300 -0.715 0.000 1.204 326 I CB 1.788 39.196 38.000 -0.988 0.000 1.362 326 I HN 0.663 nan 8.210 nan 0.000 0.471 327 A N 5.397 127.895 122.820 -0.537 0.000 2.381 327 A HA 0.663 4.986 4.320 0.004 0.000 0.299 327 A C -0.967 176.536 177.584 -0.136 0.000 1.049 327 A CA -0.604 51.204 52.037 -0.382 0.000 0.715 327 A CB 1.157 19.692 19.000 -0.776 0.000 1.222 327 A HN 0.758 nan 8.150 nan 0.000 0.428 328 E N 1.876 122.112 120.200 0.060 0.000 2.238 328 E HA 0.642 4.995 4.350 0.004 0.000 0.267 328 E C -1.227 175.460 176.600 0.145 0.000 0.887 328 E CA -0.565 55.898 56.400 0.105 0.000 0.769 328 E CB 2.524 32.292 29.700 0.115 0.000 1.187 328 E HN 0.593 nan 8.360 nan 0.000 0.416 329 I N 2.069 122.729 120.570 0.150 0.000 2.474 329 I HA 0.243 4.415 4.170 0.004 0.000 0.294 329 I C -0.636 175.618 176.117 0.228 0.000 1.005 329 I CA -0.887 60.539 61.300 0.210 0.000 1.113 329 I CB 1.785 39.886 38.000 0.167 0.000 1.289 329 I HN 0.354 nan 8.210 nan 0.000 0.436 330 Q N 4.485 124.435 119.800 0.250 0.000 2.342 330 Q HA 0.417 4.760 4.340 0.004 0.000 0.267 330 Q C -0.775 175.343 176.000 0.197 0.000 1.038 330 Q CA -0.826 55.084 55.803 0.178 0.000 0.832 330 Q CB 2.563 31.339 28.738 0.063 0.000 1.323 330 Q HN 0.347 nan 8.270 nan 0.000 0.448 331 K N 1.691 122.079 120.400 -0.021 0.000 2.248 331 K HA 0.139 4.462 4.320 0.004 0.000 0.281 331 K C -0.108 176.275 176.600 -0.362 0.000 1.054 331 K CA -0.179 55.781 56.287 -0.544 0.000 0.903 331 K CB 0.717 32.837 32.500 -0.633 0.000 1.077 331 K HN 0.531 nan 8.250 nan 0.000 0.474 332 Q N 2.526 122.082 119.800 -0.407 0.000 2.247 332 Q HA 0.139 4.481 4.340 0.004 0.000 0.204 332 Q C 0.580 176.425 176.000 -0.258 0.000 0.872 332 Q CA 0.400 56.065 55.803 -0.230 0.000 0.951 332 Q CB 0.836 29.496 28.738 -0.131 0.000 1.099 332 Q HN 1.030 nan 8.270 nan 0.000 0.501 333 G N 1.523 110.091 108.800 -0.386 0.000 2.877 333 G HA2 -0.311 3.652 3.960 0.004 0.000 0.279 333 G HA3 -0.311 3.652 3.960 0.004 0.000 0.279 333 G C -0.010 174.750 174.900 -0.234 0.000 1.431 333 G CA -0.017 44.908 45.100 -0.293 0.000 0.883 333 G HN 0.211 nan 8.290 nan 0.000 0.547 334 Q N -1.609 118.099 119.800 -0.154 0.000 2.393 334 Q HA -0.263 4.080 4.340 0.004 0.000 0.235 334 Q C 1.893 177.838 176.000 -0.092 0.000 0.823 334 Q CA 3.166 58.908 55.803 -0.103 0.000 1.284 334 Q CB -1.751 26.935 28.738 -0.086 0.000 1.669 334 Q HN 2.958 nan 8.270 nan 0.000 0.597 335 G N -0.545 108.180 108.800 -0.125 0.000 2.157 335 G HA2 -0.308 3.654 3.960 0.004 0.000 0.248 335 G HA3 -0.308 3.654 3.960 0.004 0.000 0.248 335 G C -0.070 174.809 174.900 -0.036 0.000 0.979 335 G CA 0.545 45.630 45.100 -0.025 0.000 0.650 335 G HN 0.347 nan 8.290 nan 0.000 0.529 336 Q N -1.137 118.531 119.800 -0.220 0.000 2.282 336 Q HA 0.681 5.024 4.340 0.004 0.000 0.260 336 Q C -0.684 175.102 176.000 -0.357 0.000 0.964 336 Q CA -0.644 55.080 55.803 -0.133 0.000 0.880 336 Q CB 1.265 29.958 28.738 -0.075 0.000 1.286 336 Q HN 0.399 nan 8.270 nan 0.000 0.445 337 W N 0.413 121.795 121.300 0.136 0.000 2.950 337 W HA 0.619 5.282 4.660 0.004 0.000 0.340 337 W C -0.682 175.940 176.519 0.171 0.000 1.139 337 W CA -0.627 56.814 57.345 0.161 0.000 1.188 337 W CB 1.862 31.456 29.460 0.223 0.000 1.426 337 W HN 0.506 nan 8.180 nan 0.000 0.531 338 T N -0.403 114.383 114.554 0.386 0.000 2.886 338 T HA 0.737 5.090 4.350 0.004 0.000 0.292 338 T C -1.255 173.574 174.700 0.215 0.000 1.012 338 T CA -0.760 61.473 62.100 0.222 0.000 0.982 338 T CB 1.463 70.377 68.868 0.076 0.000 1.018 338 T HN 0.462 nan 8.240 nan 0.000 0.451 339 Y N 0.158 120.472 120.300 0.024 0.000 2.634 339 Y HA 0.885 5.437 4.550 0.004 0.000 0.340 339 Y C -1.291 174.580 175.900 -0.048 0.000 1.058 339 Y CA -1.469 56.624 58.100 -0.011 0.000 1.081 339 Y CB 1.575 40.062 38.460 0.044 0.000 1.295 339 Y HN 0.643 nan 8.280 nan 0.000 0.487 340 Q N 1.456 121.340 119.800 0.140 0.000 2.320 340 Q HA 0.595 4.938 4.340 0.004 0.000 0.272 340 Q C -1.769 174.378 176.000 0.244 0.000 1.023 340 Q CA -0.473 55.392 55.803 0.104 0.000 0.855 340 Q CB 3.072 31.829 28.738 0.031 0.000 1.367 340 Q HN 0.758 nan 8.270 nan 0.000 0.406 341 I N 3.401 124.111 120.570 0.232 0.000 2.389 341 I HA 0.615 4.788 4.170 0.004 0.000 0.288 341 I C -0.914 175.266 176.117 0.105 0.000 0.999 341 I CA -0.919 60.435 61.300 0.089 0.000 1.129 341 I CB 0.611 38.668 38.000 0.096 0.000 1.288 341 I HN 0.692 nan 8.210 nan 0.000 0.444 342 Y N 3.192 123.425 120.300 -0.111 0.000 2.829 342 Y HA 0.551 5.103 4.550 0.004 0.000 0.322 342 Y C -0.134 175.665 175.900 -0.167 0.000 1.357 342 Y CA -0.816 57.215 58.100 -0.116 0.000 1.081 342 Y CB 1.155 39.570 38.460 -0.074 0.000 1.339 342 Y HN 0.411 nan 8.280 nan 0.000 0.469 343 Q N -0.647 119.107 119.800 -0.077 0.000 2.459 343 Q HA 0.243 4.586 4.340 0.004 0.000 0.260 343 Q C -0.826 175.196 176.000 0.038 0.000 0.828 343 Q CA -0.010 55.688 55.803 -0.174 0.000 0.987 343 Q CB 1.317 29.938 28.738 -0.195 0.000 1.216 343 Q HN 0.595 nan 8.270 nan 0.000 0.558 344 E N 2.407 122.712 120.200 0.175 0.000 2.199 344 E HA 0.331 4.684 4.350 0.004 0.000 0.269 344 E C -2.578 174.107 176.600 0.142 0.000 0.899 344 E CA -2.313 54.167 56.400 0.133 0.000 0.772 344 E CB 1.636 31.371 29.700 0.057 0.000 1.155 344 E HN -0.015 nan 8.360 nan 0.000 0.408 345 P HA -0.042 nan 4.420 nan 0.000 0.267 345 P C 0.057 177.090 177.300 -0.445 0.000 1.200 345 P CA 0.318 63.064 63.100 -0.589 0.000 0.772 345 P CB 0.398 31.679 31.700 -0.699 0.000 0.855 346 F N -1.816 117.969 119.950 -0.274 0.000 2.594 346 F HA -0.242 4.288 4.527 0.004 0.000 0.577 346 F C 1.143 176.853 175.800 -0.150 0.000 0.509 346 F CA 1.175 59.069 58.000 -0.176 0.000 0.935 346 F CB -1.475 37.421 39.000 -0.172 0.000 1.720 346 F HN 0.289 nan 8.300 nan 0.000 0.260 347 K N 2.718 123.141 120.400 0.038 0.000 2.278 347 K HA 0.174 4.496 4.320 0.004 0.000 0.237 347 K C -0.447 176.203 176.600 0.084 0.000 1.229 347 K CA 0.015 56.322 56.287 0.034 0.000 1.155 347 K CB -0.469 32.056 32.500 0.042 0.000 1.590 347 K HN 0.199 nan 8.250 nan 0.000 0.290 348 N N 1.657 120.405 118.700 0.081 0.000 2.475 348 N HA 0.069 4.812 4.740 0.004 0.000 0.267 348 N C 1.227 176.816 175.510 0.132 0.000 1.169 348 N CA -0.055 53.084 53.050 0.147 0.000 0.947 348 N CB 0.810 39.390 38.487 0.154 0.000 1.061 348 N HN 0.247 nan 8.380 nan 0.000 0.466 349 L N 1.057 122.377 121.223 0.162 0.000 2.307 349 L HA 0.176 4.519 4.340 0.004 0.000 0.211 349 L C 0.938 177.993 176.870 0.309 0.000 1.099 349 L CA 0.712 55.684 54.840 0.219 0.000 0.816 349 L CB 0.037 42.199 42.059 0.172 0.000 0.952 349 L HN 0.511 nan 8.230 nan 0.000 0.455 350 K N -0.519 120.048 120.400 0.278 0.000 2.607 350 K HA 0.381 4.704 4.320 0.004 0.000 0.287 350 K C -1.454 175.236 176.600 0.150 0.000 0.996 350 K CA -0.443 55.994 56.287 0.249 0.000 0.876 350 K CB 2.158 34.871 32.500 0.355 0.000 1.496 350 K HN -0.075 nan 8.250 nan 0.000 0.415 351 T N -1.027 113.540 114.554 0.021 0.000 2.932 351 T HA 0.801 5.153 4.350 0.004 0.000 0.318 351 T C -0.370 174.063 174.700 -0.444 0.000 1.265 351 T CA -0.322 61.654 62.100 -0.207 0.000 1.036 351 T CB 1.809 70.669 68.868 -0.013 0.000 1.209 351 T HN 0.796 nan 8.240 nan 0.000 0.484 352 G N 0.966 109.148 108.800 -1.030 0.000 2.706 352 G HA2 0.720 4.683 3.960 0.004 0.000 0.307 352 G HA3 0.720 4.683 3.960 0.004 0.000 0.307 352 G C -1.876 172.783 174.900 -0.402 0.000 1.307 352 G CA -1.027 43.637 45.100 -0.726 0.000 0.790 352 G HN 0.833 nan 8.290 nan 0.000 0.503 353 K N -1.582 118.852 120.400 0.058 0.000 2.372 353 K HA 0.682 5.005 4.320 0.004 0.000 0.251 353 K C -2.111 174.749 176.600 0.433 0.000 1.055 353 K CA -0.891 55.536 56.287 0.234 0.000 0.879 353 K CB 2.827 35.410 32.500 0.140 0.000 1.384 353 K HN 0.540 nan 8.250 nan 0.000 0.465 354 Y N -0.242 120.207 120.300 0.249 0.000 2.357 354 Y HA 0.470 5.022 4.550 0.004 0.000 0.319 354 Y C -2.233 173.819 175.900 0.253 0.000 1.225 354 Y CA -0.525 57.701 58.100 0.211 0.000 1.095 354 Y CB 1.574 40.139 38.460 0.174 0.000 1.302 354 Y HN 0.651 nan 8.280 nan 0.000 0.429 355 A N 6.535 129.070 122.820 -0.474 0.000 2.427 355 A HA 0.865 5.188 4.320 0.004 0.000 0.298 355 A C -0.365 176.959 177.584 -0.434 0.000 1.036 355 A CA -0.238 51.634 52.037 -0.274 0.000 0.701 355 A CB 1.663 20.600 19.000 -0.105 0.000 1.250 355 A HN 1.135 nan 8.150 nan 0.000 0.412 363 N N -0.396 118.266 118.700 -0.063 0.000 2.571 363 N HA 0.574 5.316 4.740 0.004 0.000 0.273 363 N C 0.115 175.640 175.510 0.023 0.000 1.340 363 N CA -0.828 52.203 53.050 -0.032 0.000 0.789 363 N CB 0.655 39.091 38.487 -0.085 0.000 1.514 363 N HN 0.288 nan 8.380 nan 0.000 0.499 364 D N -0.074 120.388 120.400 0.103 0.000 2.177 364 D HA -0.176 4.466 4.640 0.004 0.000 0.189 364 D C 1.757 178.163 176.300 0.177 0.000 1.002 364 D CA 1.738 55.898 54.000 0.268 0.000 0.845 364 D CB -0.513 40.447 40.800 0.266 0.000 0.960 364 D HN 0.357 nan 8.370 nan 0.000 0.447 365 V N 0.919 120.893 119.914 0.100 0.000 2.282 365 V HA -0.294 3.829 4.120 0.004 0.000 0.249 365 V C 2.452 178.505 176.094 -0.068 0.000 1.057 365 V CA 2.053 64.421 62.300 0.114 0.000 1.032 365 V CB -0.557 31.378 31.823 0.187 0.000 0.645 365 V HN 0.248 nan 8.190 nan 0.000 0.447 366 K N -0.338 119.805 120.400 -0.429 0.000 2.044 366 K HA -0.294 4.029 4.320 0.004 0.000 0.210 366 K C 2.304 178.696 176.600 -0.346 0.000 1.049 366 K CA 2.189 57.923 56.287 -0.921 0.000 0.927 366 K CB -0.174 31.687 32.500 -1.064 0.000 0.713 366 K HN 0.573 nan 8.250 nan 0.000 0.443 367 Q N 0.657 120.361 119.800 -0.160 0.000 2.002 367 Q HA -0.170 4.173 4.340 0.004 0.000 0.204 367 Q C 2.277 178.043 176.000 -0.389 0.000 0.988 367 Q CA 1.783 57.551 55.803 -0.059 0.000 0.843 367 Q CB -0.220 28.650 28.738 0.220 0.000 0.908 367 Q HN 0.343 nan 8.270 nan 0.000 0.420 368 L N 0.772 121.680 121.223 -0.526 0.000 2.013 368 L HA -0.264 4.078 4.340 0.004 0.000 0.212 368 L C 2.688 179.410 176.870 -0.247 0.000 1.073 368 L CA 2.027 56.480 54.840 -0.646 0.000 0.753 368 L CB -0.827 41.008 42.059 -0.374 0.000 0.890 368 L HN 0.563 nan 8.230 nan 0.000 0.432 369 T N -3.305 111.275 114.554 0.043 0.000 2.674 369 T HA -0.246 4.107 4.350 0.004 0.000 0.265 369 T C 1.540 176.224 174.700 -0.027 0.000 1.039 369 T CA 1.441 63.692 62.100 0.252 0.000 1.150 369 T CB -0.576 68.503 68.868 0.352 0.000 0.864 369 T HN 0.449 nan 8.240 nan 0.000 0.427 370 E N 1.848 121.947 120.200 -0.168 0.000 2.130 370 E HA -0.124 4.228 4.350 0.004 0.000 0.196 370 E C 2.626 178.858 176.600 -0.613 0.000 0.998 370 E CA 1.186 57.410 56.400 -0.293 0.000 0.806 370 E CB -0.462 29.145 29.700 -0.156 0.000 0.738 370 E HN 0.735 nan 8.360 nan 0.000 0.459 371 A N 1.170 123.450 122.820 -0.901 0.000 1.841 371 A HA -0.128 4.194 4.320 0.004 0.000 0.214 371 A C 2.583 179.809 177.584 -0.598 0.000 1.195 371 A CA 1.239 52.631 52.037 -1.075 0.000 0.611 371 A CB -0.897 17.425 19.000 -1.130 0.000 0.835 371 A HN 0.107 nan 8.150 nan 0.000 0.443 372 V N 0.232 119.875 119.914 -0.453 0.000 2.233 372 V HA -0.433 3.690 4.120 0.004 0.000 0.252 372 V C 2.723 178.696 176.094 -0.201 0.000 1.063 372 V CA 2.629 64.664 62.300 -0.442 0.000 1.032 372 V CB -1.172 30.391 31.823 -0.433 0.000 0.645 372 V HN 0.676 nan 8.190 nan 0.000 0.446 373 Q N -0.662 119.063 119.800 -0.124 0.000 2.096 373 Q HA -0.283 4.059 4.340 0.004 0.000 0.208 373 Q C 2.501 178.436 176.000 -0.109 0.000 0.993 373 Q CA 1.907 57.710 55.803 -0.000 0.000 0.862 373 Q CB -0.315 28.303 28.738 -0.199 0.000 0.915 373 Q HN 0.461 nan 8.270 nan 0.000 0.416 374 K N 0.915 121.087 120.400 -0.380 0.000 2.057 374 K HA -0.134 4.189 4.320 0.004 0.000 0.207 374 K C 1.868 178.236 176.600 -0.388 0.000 1.049 374 K CA 1.166 57.182 56.287 -0.452 0.000 0.931 374 K CB -0.142 32.060 32.500 -0.496 0.000 0.714 374 K HN 0.247 nan 8.250 nan 0.000 0.440 375 I N 0.513 120.864 120.570 -0.365 0.000 2.439 375 I HA -0.210 3.962 4.170 0.004 0.000 0.251 375 I C 2.094 178.139 176.117 -0.121 0.000 1.139 375 I CA 1.010 62.109 61.300 -0.335 0.000 1.438 375 I CB -0.251 37.568 38.000 -0.301 0.000 1.085 375 I HN 0.120 nan 8.210 nan 0.000 0.427 376 T N -0.585 113.971 114.554 0.004 0.000 2.668 376 T HA -0.210 4.142 4.350 0.004 0.000 0.262 376 T C 2.015 176.566 174.700 -0.249 0.000 1.045 376 T CA 2.096 64.136 62.100 -0.099 0.000 1.152 376 T CB -0.481 68.260 68.868 -0.212 0.000 0.864 376 T HN 0.300 nan 8.240 nan 0.000 0.419 377 T N 1.082 115.576 114.554 -0.100 0.000 2.721 377 T HA -0.217 4.135 4.350 0.004 0.000 0.268 377 T C 1.917 176.584 174.700 -0.055 0.000 1.038 377 T CA 2.025 64.173 62.100 0.080 0.000 1.145 377 T CB -0.339 68.677 68.868 0.246 0.000 0.858 377 T HN 0.503 nan 8.240 nan 0.000 0.459 378 E N -0.301 119.775 120.200 -0.207 0.000 2.051 378 E HA -0.089 4.264 4.350 0.004 0.000 0.192 378 E C 2.557 179.073 176.600 -0.141 0.000 0.991 378 E CA 1.364 57.582 56.400 -0.304 0.000 0.799 378 E CB -0.128 29.244 29.700 -0.547 0.000 0.748 378 E HN 0.440 nan 8.360 nan 0.000 0.449 379 S N 0.397 116.040 115.700 -0.095 0.000 2.359 379 S HA -0.186 4.287 4.470 0.004 0.000 0.224 379 S C 1.951 176.496 174.600 -0.092 0.000 1.035 379 S CA 1.172 59.416 58.200 0.073 0.000 1.018 379 S CB -0.285 62.959 63.200 0.073 0.000 0.876 379 S HN 0.267 nan 8.310 nan 0.000 0.448 380 I N 1.011 121.407 120.570 -0.289 0.000 2.163 380 I HA -0.188 3.984 4.170 0.004 0.000 0.243 380 I C 2.240 178.118 176.117 -0.398 0.000 1.085 380 I CA 1.050 62.064 61.300 -0.477 0.000 1.347 380 I CB -0.609 36.974 38.000 -0.695 0.000 1.044 380 I HN 0.154 nan 8.210 nan 0.000 0.408 381 V N 1.195 120.937 119.914 -0.287 0.000 2.287 381 V HA -0.288 3.835 4.120 0.004 0.000 0.248 381 V C 2.270 178.247 176.094 -0.195 0.000 1.053 381 V CA 2.064 64.243 62.300 -0.201 0.000 1.027 381 V CB -0.367 31.493 31.823 0.062 0.000 0.646 381 V HN 0.325 nan 8.190 nan 0.000 0.447 382 I N -1.699 118.683 120.570 -0.314 0.000 2.233 382 I HA -0.180 3.993 4.170 0.004 0.000 0.243 382 I C 1.943 177.660 176.117 -0.667 0.000 1.093 382 I CA 1.556 62.457 61.300 -0.666 0.000 1.380 382 I CB -0.233 36.981 38.000 -1.309 0.000 1.067 382 I HN 0.401 nan 8.210 nan 0.000 0.413 383 W N 0.175 121.334 121.300 -0.235 0.000 2.870 383 W HA 0.389 5.051 4.660 0.004 0.000 0.358 383 W C 1.374 177.537 176.519 -0.593 0.000 1.043 383 W CA 0.462 57.545 57.345 -0.436 0.000 1.692 383 W CB -0.224 28.859 29.460 -0.629 0.000 1.100 383 W HN 0.320 nan 8.180 nan 0.000 0.557 384 G N 2.455 110.880 108.800 -0.625 0.000 2.168 384 G HA2 -0.331 3.632 3.960 0.004 0.000 0.257 384 G HA3 -0.331 3.632 3.960 0.004 0.000 0.257 384 G C 0.131 174.962 174.900 -0.116 0.000 0.997 384 G CA 1.073 45.818 45.100 -0.592 0.000 0.708 384 G HN 0.384 nan 8.290 nan 0.000 0.520 385 K N -0.930 119.409 120.400 -0.102 0.000 2.508 385 K HA 0.728 5.051 4.320 0.004 0.000 0.260 385 K C -0.080 176.445 176.600 -0.126 0.000 0.949 385 K CA -0.490 55.791 56.287 -0.010 0.000 0.834 385 K CB 1.226 33.775 32.500 0.082 0.000 1.365 385 K HN 0.409 nan 8.250 nan 0.000 0.437 386 T N -0.647 113.841 114.554 -0.110 0.000 2.910 386 T HA 0.489 4.841 4.350 0.004 0.000 0.293 386 T C -2.216 172.407 174.700 -0.129 0.000 1.015 386 T CA -1.338 60.669 62.100 -0.155 0.000 1.094 386 T CB 0.691 69.505 68.868 -0.089 0.000 0.968 386 T HN 0.396 nan 8.240 nan 0.000 0.521 387 P HA 0.580 nan 4.420 nan 0.000 0.284 387 P C -1.104 175.990 177.300 -0.343 0.000 1.292 387 P CA -0.972 61.912 63.100 -0.359 0.000 0.800 387 P CB 0.526 31.872 31.700 -0.590 0.000 1.188 388 K N -0.052 120.112 120.400 -0.394 0.000 2.235 388 K HA 0.541 4.863 4.320 0.004 0.000 0.266 388 K C -0.799 175.575 176.600 -0.375 0.000 0.980 388 K CA -0.160 55.978 56.287 -0.249 0.000 0.849 388 K CB 0.122 32.500 32.500 -0.204 0.000 1.098 388 K HN 0.263 nan 8.250 nan 0.000 0.445 389 F N 1.364 121.246 119.950 -0.113 0.000 2.403 389 F HA 0.475 5.005 4.527 0.004 0.000 0.326 389 F C 0.432 176.126 175.800 -0.177 0.000 1.081 389 F CA -0.514 57.408 58.000 -0.130 0.000 1.041 389 F CB 1.375 40.305 39.000 -0.117 0.000 1.234 389 F HN 0.082 nan 8.300 nan 0.000 0.503 390 K N 3.034 123.461 120.400 0.046 0.000 2.604 390 K HA 0.471 4.794 4.320 0.004 0.000 0.247 390 K C -1.567 174.989 176.600 -0.073 0.000 0.956 390 K CA -0.379 55.874 56.287 -0.057 0.000 0.896 390 K CB 1.433 33.926 32.500 -0.011 0.000 1.131 390 K HN 0.445 nan 8.250 nan 0.000 0.440 391 L N 4.634 125.715 121.223 -0.237 0.000 2.282 391 L HA 0.398 4.741 4.340 0.004 0.000 0.288 391 L C -1.914 174.937 176.870 -0.031 0.000 1.033 391 L CA -2.084 52.615 54.840 -0.236 0.000 0.807 391 L CB 1.141 42.828 42.059 -0.620 0.000 1.209 391 L HN 0.349 nan 8.230 nan 0.000 0.423 392 P HA 0.212 nan 4.420 nan 0.000 0.230 392 P C -0.615 176.770 177.300 0.141 0.000 1.791 392 P CA 0.345 63.513 63.100 0.114 0.000 1.020 392 P CB 0.406 32.201 31.700 0.158 0.000 1.977 393 I N -0.470 120.186 120.570 0.142 0.000 2.787 393 I HA 0.208 4.381 4.170 0.004 0.000 0.294 393 I C -0.956 175.198 176.117 0.061 0.000 1.365 393 I CA -1.035 60.346 61.300 0.135 0.000 1.029 393 I CB 2.858 40.956 38.000 0.163 0.000 1.313 393 I HN -0.082 nan 8.210 nan 0.000 0.431 394 Q N 5.760 125.565 119.800 0.008 0.000 2.311 394 Q HA 0.038 4.381 4.340 0.004 0.000 0.272 394 Q C 0.851 176.653 176.000 -0.331 0.000 1.012 394 Q CA 0.336 56.086 55.803 -0.088 0.000 0.891 394 Q CB 1.347 30.081 28.738 -0.006 0.000 1.201 394 Q HN 0.684 nan 8.270 nan 0.000 0.391 395 K N 3.243 123.255 120.400 -0.647 0.000 2.034 395 K HA -0.287 4.036 4.320 0.004 0.000 0.214 395 K C 1.159 177.480 176.600 -0.464 0.000 1.051 395 K CA 2.363 58.003 56.287 -1.079 0.000 0.931 395 K CB 0.169 32.199 32.500 -0.783 0.000 0.715 395 K HN 0.661 nan 8.250 nan 0.000 0.446 396 E N -0.314 119.801 120.200 -0.142 0.000 2.160 396 E HA -0.150 4.202 4.350 0.004 0.000 0.195 396 E C 1.879 178.503 176.600 0.040 0.000 0.991 396 E CA 1.830 58.267 56.400 0.061 0.000 0.810 396 E CB -0.189 29.621 29.700 0.184 0.000 0.742 396 E HN 0.374 nan 8.360 nan 0.000 0.466 397 T N 0.082 114.667 114.554 0.051 0.000 2.732 397 T HA -0.159 4.194 4.350 0.004 0.000 0.261 397 T C 1.296 176.113 174.700 0.193 0.000 1.040 397 T CA 0.981 63.198 62.100 0.194 0.000 1.145 397 T CB -0.467 68.535 68.868 0.224 0.000 0.866 397 T HN 0.400 nan 8.240 nan 0.000 0.427 398 W N 2.413 123.633 121.300 -0.134 0.000 2.315 398 W HA -0.213 4.449 4.660 0.003 0.000 0.323 398 W C 2.025 178.478 176.519 -0.110 0.000 1.233 398 W CA 1.535 58.788 57.345 -0.153 0.000 1.267 398 W CB -0.188 29.060 29.460 -0.354 0.000 1.160 398 W HN 0.233 nan 8.180 nan 0.000 0.474 399 E N -0.267 119.758 120.200 -0.292 0.000 2.147 399 E HA -0.212 4.140 4.350 0.004 0.000 0.199 399 E C 1.967 178.271 176.600 -0.493 0.000 1.005 399 E CA 2.321 58.336 56.400 -0.642 0.000 0.810 399 E CB -0.987 27.679 29.700 -1.724 0.000 0.736 399 E HN 0.293 nan 8.360 nan 0.000 0.460 400 T N -0.697 113.672 114.554 -0.310 0.000 2.777 400 T HA -0.131 4.222 4.350 0.004 0.000 0.266 400 T C 1.296 175.620 174.700 -0.627 0.000 1.040 400 T CA 1.369 63.246 62.100 -0.371 0.000 1.141 400 T CB -0.216 68.411 68.868 -0.401 0.000 0.868 400 T HN 0.329 nan 8.240 nan 0.000 0.444 401 W N 0.300 121.511 121.300 -0.147 0.000 2.940 401 W HA 0.283 4.945 4.660 0.003 0.000 0.297 401 W C 2.002 178.318 176.519 -0.340 0.000 1.149 401 W CA -1.210 56.011 57.345 -0.207 0.000 1.564 401 W CB -0.265 29.183 29.460 -0.020 0.000 1.010 401 W HN 0.311 nan 8.180 nan 0.000 0.578 402 W N 1.900 122.887 121.300 -0.522 0.000 2.321 402 W HA -0.263 4.399 4.660 0.004 0.000 0.306 402 W C 1.610 177.927 176.519 -0.336 0.000 1.217 402 W CA 2.575 59.474 57.345 -0.743 0.000 1.257 402 W CB -1.932 26.494 29.460 -1.724 0.000 1.145 402 W HN -0.028 nan 8.180 nan 0.000 0.509 403 T N -0.740 113.005 114.554 -1.349 0.000 2.881 403 T HA -0.207 4.146 4.350 0.004 0.000 0.270 403 T C 1.427 175.858 174.700 -0.449 0.000 1.068 403 T CA 1.573 63.014 62.100 -1.099 0.000 1.131 403 T CB -0.604 67.607 68.868 -1.095 0.000 0.871 403 T HN 0.088 nan 8.240 nan 0.000 0.479 404 E N 0.671 120.599 120.200 -0.455 0.000 2.401 404 E HA -0.055 4.298 4.350 0.004 0.000 0.199 404 E C 0.538 176.796 176.600 -0.570 0.000 1.023 404 E CA 0.945 57.049 56.400 -0.493 0.000 0.859 404 E CB -0.177 29.139 29.700 -0.639 0.000 0.780 404 E HN 0.873 nan 8.360 nan 0.000 0.523 405 Y N -2.985 117.361 120.300 0.077 0.000 2.590 405 Y HA 0.134 4.687 4.550 0.004 0.000 0.263 405 Y C 0.849 176.852 175.900 0.171 0.000 1.069 405 Y CA -0.958 57.211 58.100 0.115 0.000 1.242 405 Y CB 0.201 38.728 38.460 0.111 0.000 1.357 405 Y HN -0.003 nan 8.280 nan 0.000 0.556 406 W N 3.731 125.072 121.300 0.069 0.000 2.158 406 W HA 0.091 4.754 4.660 0.004 0.000 0.339 406 W C 0.191 176.712 176.519 0.004 0.000 1.294 406 W CA 1.061 58.462 57.345 0.093 0.000 1.231 406 W CB 0.999 30.478 29.460 0.032 0.000 1.143 406 W HN 0.287 nan 8.180 nan 0.000 0.571 407 Q N 2.722 122.269 119.800 -0.421 0.000 2.167 407 Q HA 0.161 4.503 4.340 0.004 0.000 0.251 407 Q C 0.557 176.084 176.000 -0.789 0.000 0.768 407 Q CA -0.208 55.297 55.803 -0.496 0.000 0.944 407 Q CB 1.039 29.419 28.738 -0.596 0.000 1.179 407 Q HN 0.444 nan 8.270 nan 0.000 0.478 408 A N 0.902 123.030 122.820 -1.153 0.000 2.429 408 A HA 0.145 4.467 4.320 0.004 0.000 0.242 408 A C 1.234 178.488 177.584 -0.549 0.000 1.088 408 A CA 0.779 52.123 52.037 -1.154 0.000 0.784 408 A CB 0.217 18.053 19.000 -1.940 0.000 1.038 408 A HN 0.305 nan 8.150 nan 0.000 0.501 409 T N -2.004 112.142 114.554 -0.682 0.000 3.057 409 T HA 0.123 4.476 4.350 0.004 0.000 0.254 409 T C 0.583 175.316 174.700 0.056 0.000 1.094 409 T CA 0.334 62.313 62.100 -0.202 0.000 1.088 409 T CB -0.252 68.528 68.868 -0.145 0.000 0.934 409 T HN 0.698 nan 8.240 nan 0.000 0.497 410 W N 0.553 122.132 121.300 0.465 0.000 2.630 410 W HA 0.755 5.417 4.660 0.004 0.000 0.365 410 W C -0.861 175.991 176.519 0.555 0.000 1.270 410 W CA -1.679 55.943 57.345 0.461 0.000 1.291 410 W CB 0.613 30.357 29.460 0.474 0.000 1.440 410 W HN -0.103 nan 8.180 nan 0.000 0.652 411 I N 2.573 123.628 120.570 0.808 0.000 2.563 411 I HA 0.151 4.324 4.170 0.004 0.000 0.285 411 I C -2.194 174.011 176.117 0.146 0.000 1.123 411 I CA -2.106 59.429 61.300 0.392 0.000 1.059 411 I CB 2.083 40.044 38.000 -0.066 0.000 1.229 411 I HN -0.078 nan 8.210 nan 0.000 0.442 412 P HA 0.157 nan 4.420 nan 0.000 0.273 412 P C -0.541 176.597 177.300 -0.270 0.000 1.250 412 P CA -0.230 62.934 63.100 0.107 0.000 0.793 412 P CB 1.078 33.051 31.700 0.456 0.000 1.011 413 E N 0.300 120.411 120.200 -0.148 0.000 2.331 413 E HA 0.382 4.734 4.350 0.004 0.000 0.272 413 E C -0.848 175.675 176.600 -0.130 0.000 1.036 413 E CA 0.296 56.526 56.400 -0.283 0.000 0.864 413 E CB 0.201 29.817 29.700 -0.140 0.000 1.035 413 E HN 0.352 nan 8.360 nan 0.000 0.408 414 W N 1.413 122.603 121.300 -0.184 0.000 3.118 414 W HA 0.591 5.255 4.660 0.006 0.000 0.328 414 W C -1.289 174.913 176.519 -0.530 0.000 1.239 414 W CA -1.192 55.939 57.345 -0.357 0.000 1.176 414 W CB 0.087 29.196 29.460 -0.585 0.000 1.433 414 W HN 0.492 nan 8.180 nan 0.000 0.562 415 E N 0.615 120.617 120.200 -0.329 0.000 2.356 415 E HA 0.714 5.067 4.350 0.004 0.000 0.275 415 E C -1.813 174.392 176.600 -0.659 0.000 0.904 415 E CA -0.991 55.156 56.400 -0.422 0.000 0.757 415 E CB 2.252 31.876 29.700 -0.126 0.000 1.232 415 E HN 0.256 nan 8.360 nan 0.000 0.442 416 F N 1.290 121.207 119.950 -0.056 0.000 2.421 416 F HA 0.560 5.090 4.527 0.005 0.000 0.337 416 F C 0.403 176.184 175.800 -0.031 0.000 1.105 416 F CA -0.668 57.277 58.000 -0.092 0.000 1.049 416 F CB 1.698 40.635 39.000 -0.106 0.000 1.139 416 F HN 0.479 nan 8.300 nan 0.000 0.479 417 V N -0.687 119.301 119.914 0.124 0.000 3.084 417 V HA 0.629 4.752 4.120 0.004 0.000 0.311 417 V C -1.172 174.970 176.094 0.080 0.000 1.311 417 V CA -1.099 61.252 62.300 0.085 0.000 1.062 417 V CB 2.293 34.144 31.823 0.048 0.000 1.113 417 V HN 0.661 nan 8.190 nan 0.000 0.468 418 N N 0.783 119.518 118.700 0.058 0.000 2.569 418 N HA 0.341 5.084 4.740 0.004 0.000 0.254 418 N C -0.639 174.889 175.510 0.030 0.000 1.004 418 N CA -0.273 52.804 53.050 0.045 0.000 0.904 418 N CB 1.549 40.059 38.487 0.038 0.000 1.165 418 N HN 0.817 nan 8.380 nan 0.000 0.513 419 T N 3.402 117.973 114.554 0.028 0.000 2.736 419 T HA 0.089 4.442 4.350 0.004 0.000 0.275 419 T C -1.852 172.834 174.700 -0.023 0.000 0.962 419 T CA -0.279 61.828 62.100 0.011 0.000 1.214 419 T CB 0.000 68.877 68.868 0.015 0.000 0.904 419 T HN 0.213 nan 8.240 nan 0.000 0.529 420 P HA 0.066 nan 4.420 nan 0.000 0.270 420 P C -1.739 175.479 177.300 -0.137 0.000 1.221 420 P CA -1.190 61.867 63.100 -0.072 0.000 0.788 420 P CB 0.120 31.781 31.700 -0.065 0.000 0.904 421 P HA -0.118 nan 4.420 nan 0.000 0.211 421 P C 1.363 178.443 177.300 -0.368 0.000 1.179 421 P CA 1.417 64.388 63.100 -0.214 0.000 0.910 421 P CB -0.227 31.365 31.700 -0.181 0.000 0.785 422 L N -0.790 120.094 121.223 -0.565 0.000 2.079 422 L HA -0.145 4.198 4.340 0.004 0.000 0.210 422 L C 2.566 178.610 176.870 -1.376 0.000 1.081 422 L CA 1.054 55.205 54.840 -1.149 0.000 0.752 422 L CB -1.297 39.854 42.059 -1.515 0.000 0.896 422 L HN -0.096 nan 8.230 nan 0.000 0.433 423 V N 0.471 119.920 119.914 -0.775 0.000 2.324 423 V HA -0.353 3.770 4.120 0.004 0.000 0.250 423 V C 2.712 178.716 176.094 -0.150 0.000 1.060 423 V CA 2.370 64.471 62.300 -0.331 0.000 1.042 423 V CB -0.366 31.433 31.823 -0.040 0.000 0.650 423 V HN 0.533 nan 8.190 nan 0.000 0.450 424 K N -0.894 119.396 120.400 -0.182 0.000 2.057 424 K HA -0.156 4.166 4.320 0.004 0.000 0.206 424 K C 2.079 178.608 176.600 -0.118 0.000 1.050 424 K CA 1.822 58.062 56.287 -0.077 0.000 0.935 424 K CB -0.207 32.230 32.500 -0.106 0.000 0.715 424 K HN 0.460 nan 8.250 nan 0.000 0.439 425 L N 0.611 121.653 121.223 -0.301 0.000 1.944 425 L HA -0.224 4.119 4.340 0.004 0.000 0.218 425 L C 2.348 179.133 176.870 -0.141 0.000 1.075 425 L CA 1.723 56.403 54.840 -0.267 0.000 0.767 425 L CB -1.342 40.447 42.059 -0.450 0.000 0.890 425 L HN 0.341 nan 8.230 nan 0.000 0.434 426 W N -1.368 119.718 121.300 -0.357 0.000 2.361 426 W HA -0.176 4.488 4.660 0.006 0.000 0.270 426 W C 0.760 176.946 176.519 -0.555 0.000 1.210 426 W CA 0.119 57.099 57.345 -0.609 0.000 1.174 426 W CB -1.359 27.190 29.460 -1.518 0.000 1.131 426 W HN 0.085 nan 8.180 nan 0.000 0.575 427 Y N 0.051 120.361 120.300 0.017 0.000 2.453 427 Y HA 0.321 4.874 4.550 0.004 0.000 0.326 427 Y C 1.074 177.008 175.900 0.057 0.000 1.186 427 Y CA -0.959 57.185 58.100 0.073 0.000 1.200 427 Y CB 0.298 38.790 38.460 0.054 0.000 1.247 427 Y HN -0.037 nan 8.280 nan 0.000 0.482 428 Q N 0.000 119.962 119.800 0.270 0.000 2.315 428 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 428 Q CA 0.000 55.895 55.803 0.153 0.000 1.022 428 Q CB 0.000 28.804 28.738 0.110 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481