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 3i0s_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK 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 0.000 176.164 176.117 0.078 0.000 1.063 5 I CA 0.000 61.349 61.300 0.082 0.000 1.566 5 I CB 0.000 38.060 38.000 0.100 0.000 1.214 6 E N 3.922 124.161 120.200 0.065 0.000 2.608 6 E HA 0.019 4.368 4.350 -0.002 0.000 0.259 6 E C -0.127 176.516 176.600 0.072 0.000 0.951 6 E CA 0.155 56.592 56.400 0.062 0.000 0.945 6 E CB 0.409 30.140 29.700 0.052 0.000 0.916 6 E HN 0.586 nan 8.360 nan 0.000 0.477 7 T N -0.110 114.489 114.554 0.075 0.000 2.922 7 T HA 0.409 4.758 4.350 -0.002 0.000 0.285 7 T C 0.339 175.088 174.700 0.082 0.000 1.005 7 T CA -0.555 61.596 62.100 0.086 0.000 1.061 7 T CB 1.585 70.505 68.868 0.088 0.000 1.007 7 T HN 0.581 nan 8.240 nan 0.000 0.502 8 V N 2.571 122.543 119.914 0.096 0.000 2.607 8 V HA 0.629 4.748 4.120 -0.002 0.000 0.289 8 V C -2.535 173.613 176.094 0.091 0.000 1.053 8 V CA -2.169 60.195 62.300 0.106 0.000 0.996 8 V CB 0.722 32.633 31.823 0.146 0.000 0.995 8 V HN 0.937 nan 8.190 nan 0.000 0.476 9 P HA 0.388 nan 4.420 nan 0.000 0.292 9 P C -1.101 176.211 177.300 0.019 0.000 1.287 9 P CA -0.204 62.931 63.100 0.058 0.000 0.800 9 P CB 1.426 33.169 31.700 0.072 0.000 0.945 10 V N 4.220 124.065 119.914 -0.114 0.000 2.448 10 V HA 0.488 4.607 4.120 -0.002 0.000 0.295 10 V C 0.406 176.449 176.094 -0.086 0.000 1.025 10 V CA -0.606 61.460 62.300 -0.390 0.000 0.859 10 V CB 1.616 32.854 31.823 -0.975 0.000 0.988 10 V HN 0.601 nan 8.190 nan 0.000 0.431 11 K N 4.050 124.439 120.400 -0.020 0.000 2.328 11 K HA 0.673 4.992 4.320 -0.002 0.000 0.246 11 K C -1.288 175.379 176.600 0.111 0.000 0.955 11 K CA -0.829 55.528 56.287 0.116 0.000 0.817 11 K CB 2.408 34.970 32.500 0.104 0.000 1.208 11 K HN 0.314 nan 8.250 nan 0.000 0.432 12 L N 1.758 123.045 121.223 0.106 0.000 2.474 12 L HA 0.178 4.517 4.340 -0.002 0.000 0.259 12 L C 0.478 177.370 176.870 0.036 0.000 1.232 12 L CA 0.263 55.119 54.840 0.027 0.000 0.821 12 L CB -0.003 41.990 42.059 -0.110 0.000 1.108 12 L HN 0.628 nan 8.230 nan 0.000 0.495 13 K N 3.090 123.502 120.400 0.020 0.000 2.336 13 K HA 0.142 4.461 4.320 -0.002 0.000 0.290 13 K C -2.129 174.478 176.600 0.011 0.000 1.067 13 K CA -1.516 54.781 56.287 0.016 0.000 0.962 13 K CB -0.168 32.337 32.500 0.007 0.000 1.008 13 K HN 0.364 nan 8.250 nan 0.000 0.467 14 P HA -0.226 nan 4.420 nan 0.000 0.269 14 P C 0.763 178.073 177.300 0.017 0.000 1.153 14 P CA 1.154 64.267 63.100 0.022 0.000 0.754 14 P CB 0.273 31.985 31.700 0.020 0.000 0.758 15 G N 1.103 109.917 108.800 0.022 0.000 2.166 15 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.260 15 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.260 15 G C 0.081 174.993 174.900 0.020 0.000 0.986 15 G CA 0.687 45.801 45.100 0.022 0.000 0.683 15 G HN 0.844 nan 8.290 nan 0.000 0.527 16 M N -0.977 118.630 119.600 0.013 0.000 2.531 16 M HA 0.725 5.204 4.480 -0.002 0.000 0.286 16 M C -1.057 175.231 176.300 -0.021 0.000 1.232 16 M CA -0.566 54.737 55.300 0.006 0.000 0.877 16 M CB 2.370 34.971 32.600 0.002 0.000 1.726 16 M HN 0.127 nan 8.290 nan 0.000 0.463 17 D N 1.724 122.113 120.400 -0.018 0.000 2.808 17 D HA 0.596 5.235 4.640 -0.002 0.000 0.249 17 D C 0.020 176.205 176.300 -0.191 0.000 1.151 17 D CA -0.153 53.792 54.000 -0.091 0.000 1.089 17 D CB 0.578 41.431 40.800 0.089 0.000 1.295 17 D HN 0.874 nan 8.370 nan 0.000 0.631 18 G N -0.307 108.309 108.800 -0.307 0.000 2.636 18 G HA2 0.412 4.371 3.960 -0.002 0.000 0.246 18 G HA3 0.412 4.371 3.960 -0.002 0.000 0.246 18 G C -2.206 172.657 174.900 -0.061 0.000 1.216 18 G CA -0.748 44.000 45.100 -0.587 0.000 0.854 18 G HN 0.441 nan 8.290 nan 0.000 0.572 19 P HA 0.205 nan 4.420 nan 0.000 0.271 19 P C -0.796 176.628 177.300 0.206 0.000 1.216 19 P CA 0.038 63.192 63.100 0.091 0.000 0.771 19 P CB 0.904 32.657 31.700 0.088 0.000 0.864 20 K N 2.253 122.741 120.400 0.146 0.000 2.877 20 K HA 0.348 4.667 4.320 -0.002 0.000 0.176 20 K C -0.644 175.979 176.600 0.039 0.000 1.075 20 K CA -0.627 55.724 56.287 0.108 0.000 0.939 20 K CB 0.916 33.463 32.500 0.079 0.000 1.237 20 K HN 0.200 nan 8.250 nan 0.000 0.607 21 V N 1.451 121.380 119.914 0.026 0.000 2.532 21 V HA 0.240 4.359 4.120 -0.002 0.000 0.295 21 V C 0.433 176.451 176.094 -0.125 0.000 1.041 21 V CA -0.867 61.411 62.300 -0.036 0.000 0.926 21 V CB 1.766 33.591 31.823 0.004 0.000 0.992 21 V HN 0.441 nan 8.190 nan 0.000 0.457 22 K N 2.360 122.618 120.400 -0.237 0.000 2.295 22 K HA 0.248 4.567 4.320 -0.002 0.000 0.270 22 K C -0.141 176.162 176.600 -0.496 0.000 1.011 22 K CA -0.392 55.703 56.287 -0.319 0.000 0.953 22 K CB 0.652 32.953 32.500 -0.332 0.000 0.956 22 K HN 0.699 nan 8.250 nan 0.000 0.477 23 Q N 4.521 124.124 119.800 -0.329 0.000 2.360 23 Q HA 0.105 4.444 4.340 -0.002 0.000 0.254 23 Q C -1.111 174.782 176.000 -0.179 0.000 0.975 23 Q CA -0.392 55.269 55.803 -0.237 0.000 0.912 23 Q CB 0.513 29.185 28.738 -0.110 0.000 1.212 23 Q HN 0.410 nan 8.270 nan 0.000 0.452 24 W N 5.268 126.589 121.300 0.036 0.000 2.209 24 W HA 0.096 4.755 4.660 -0.002 0.000 0.344 24 W C -1.862 174.673 176.519 0.028 0.000 1.285 24 W CA -1.240 56.162 57.345 0.095 0.000 1.267 24 W CB -0.112 29.506 29.460 0.264 0.000 1.167 24 W HN 0.542 nan 8.180 nan 0.000 0.574 25 P HA 0.099 nan 4.420 nan 0.000 0.269 25 P C -0.472 176.875 177.300 0.079 0.000 1.209 25 P CA -0.011 63.145 63.100 0.093 0.000 0.776 25 P CB 0.741 32.469 31.700 0.047 0.000 0.876 26 L N 1.902 123.132 121.223 0.011 0.000 2.333 26 L HA 0.470 4.809 4.340 -0.002 0.000 0.269 26 L C 1.051 177.871 176.870 -0.084 0.000 1.010 26 L CA -0.477 54.340 54.840 -0.038 0.000 0.818 26 L CB 1.335 43.366 42.059 -0.047 0.000 1.306 26 L HN 0.437 nan 8.230 nan 0.000 0.430 27 T N -2.417 112.061 114.554 -0.127 0.000 2.816 27 T HA 0.205 4.554 4.350 -0.002 0.000 0.282 27 T C 0.992 175.614 174.700 -0.130 0.000 0.993 27 T CA -0.161 61.865 62.100 -0.124 0.000 0.994 27 T CB 0.715 69.501 68.868 -0.136 0.000 1.025 27 T HN 0.699 nan 8.240 nan 0.000 0.529 28 E N 0.542 120.680 120.200 -0.104 0.000 2.085 28 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 28 E C 1.941 178.451 176.600 -0.150 0.000 0.994 28 E CA 1.854 58.192 56.400 -0.103 0.000 0.801 28 E CB -0.160 29.499 29.700 -0.068 0.000 0.743 28 E HN 0.916 nan 8.360 nan 0.000 0.453 29 E N 0.542 120.642 120.200 -0.166 0.000 2.110 29 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 29 E C 1.939 178.225 176.600 -0.523 0.000 0.988 29 E CA 1.199 57.452 56.400 -0.244 0.000 0.804 29 E CB -0.140 29.492 29.700 -0.113 0.000 0.745 29 E HN 0.164 nan 8.360 nan 0.000 0.458 30 K N 0.561 120.650 120.400 -0.517 0.000 2.155 30 K HA 0.021 4.340 4.320 -0.002 0.000 0.203 30 K C 2.152 178.511 176.600 -0.402 0.000 1.052 30 K CA 1.093 56.996 56.287 -0.640 0.000 0.948 30 K CB -0.090 32.144 32.500 -0.443 0.000 0.728 30 K HN 0.155 nan 8.250 nan 0.000 0.448 31 I N 1.630 122.046 120.570 -0.258 0.000 2.142 31 I HA -0.319 3.850 4.170 -0.002 0.000 0.240 31 I C 2.178 178.196 176.117 -0.164 0.000 1.078 31 I CA 1.447 62.648 61.300 -0.165 0.000 1.343 31 I CB -0.250 37.683 38.000 -0.111 0.000 1.046 31 I HN 0.107 nan 8.210 nan 0.000 0.405 32 K N 0.933 121.225 120.400 -0.180 0.000 2.044 32 K HA -0.232 4.087 4.320 -0.002 0.000 0.210 32 K C 2.264 178.759 176.600 -0.175 0.000 1.049 32 K CA 1.794 57.993 56.287 -0.147 0.000 0.927 32 K CB -0.431 31.991 32.500 -0.130 0.000 0.713 32 K HN 0.354 nan 8.250 nan 0.000 0.443 33 A N 1.392 124.015 122.820 -0.328 0.000 1.940 33 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 33 A C 2.125 179.609 177.584 -0.168 0.000 1.176 33 A CA 1.383 53.220 52.037 -0.334 0.000 0.631 33 A CB -0.580 17.909 19.000 -0.852 0.000 0.814 33 A HN 0.191 nan 8.150 nan 0.000 0.446 34 L N -0.769 120.354 121.223 -0.168 0.000 2.179 34 L HA -0.099 4.240 4.340 -0.002 0.000 0.208 34 L C 2.457 179.308 176.870 -0.032 0.000 1.096 34 L CA 0.626 55.420 54.840 -0.077 0.000 0.779 34 L CB -0.379 41.642 42.059 -0.064 0.000 0.922 34 L HN 0.246 nan 8.230 nan 0.000 0.443 35 V N -0.012 119.881 119.914 -0.036 0.000 2.343 35 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 35 V C 2.326 178.415 176.094 -0.007 0.000 1.051 35 V CA 1.732 64.031 62.300 -0.001 0.000 1.036 35 V CB -0.504 31.315 31.823 -0.007 0.000 0.654 35 V HN 0.467 nan 8.190 nan 0.000 0.451 36 E N 0.175 120.362 120.200 -0.022 0.000 2.007 36 E HA -0.218 4.131 4.350 -0.002 0.000 0.194 36 E C 2.216 178.806 176.600 -0.017 0.000 0.999 36 E CA 1.720 58.114 56.400 -0.011 0.000 0.811 36 E CB -0.348 29.352 29.700 -0.000 0.000 0.762 36 E HN 0.490 nan 8.360 nan 0.000 0.450 37 I N 1.129 121.691 120.570 -0.014 0.000 2.143 37 I HA -0.403 3.766 4.170 -0.002 0.000 0.245 37 I C 2.599 178.678 176.117 -0.063 0.000 1.068 37 I CA 1.197 62.485 61.300 -0.019 0.000 1.326 37 I CB -0.327 37.672 38.000 -0.001 0.000 1.028 37 I HN 0.266 nan 8.210 nan 0.000 0.412 38 C N -0.406 118.843 119.300 -0.085 0.000 2.450 38 C HA -0.102 4.357 4.460 -0.002 0.000 0.279 38 C C 2.976 177.868 174.990 -0.163 0.000 1.335 38 C CA 1.308 60.200 59.018 -0.208 0.000 1.749 38 C CB -1.021 26.566 27.740 -0.255 0.000 1.963 38 C HN 0.517 nan 8.230 nan 0.000 0.501 39 T N 0.467 114.995 114.554 -0.043 0.000 2.746 39 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 39 T C 1.689 176.368 174.700 -0.034 0.000 1.039 39 T CA 1.852 63.949 62.100 -0.004 0.000 1.142 39 T CB -0.225 68.650 68.868 0.011 0.000 0.866 39 T HN 0.590 nan 8.240 nan 0.000 0.444 40 E N 1.024 121.195 120.200 -0.049 0.000 2.031 40 E HA -0.056 4.293 4.350 -0.002 0.000 0.193 40 E C 2.131 178.677 176.600 -0.089 0.000 0.994 40 E CA 1.297 57.662 56.400 -0.059 0.000 0.800 40 E CB -0.259 29.410 29.700 -0.052 0.000 0.752 40 E HN 0.466 nan 8.360 nan 0.000 0.447 41 M N 0.054 119.583 119.600 -0.119 0.000 2.213 41 M HA -0.154 4.325 4.480 -0.002 0.000 0.263 41 M C 2.327 178.551 176.300 -0.126 0.000 1.062 41 M CA 1.622 56.836 55.300 -0.144 0.000 1.105 41 M CB -0.261 32.238 32.600 -0.169 0.000 1.385 41 M HN 0.190 nan 8.290 nan 0.000 0.417 42 E N 1.107 121.240 120.200 -0.111 0.000 2.028 42 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 42 E C 1.851 178.435 176.600 -0.026 0.000 0.988 42 E CA 1.214 57.587 56.400 -0.045 0.000 0.799 42 E CB 0.114 29.838 29.700 0.040 0.000 0.755 42 E HN 0.381 nan 8.360 nan 0.000 0.447 43 K N 0.271 120.654 120.400 -0.028 0.000 2.127 43 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 43 K C 1.630 178.209 176.600 -0.035 0.000 1.047 43 K CA 1.845 58.117 56.287 -0.025 0.000 0.927 43 K CB -0.071 32.414 32.500 -0.026 0.000 0.716 43 K HN 0.269 nan 8.250 nan 0.000 0.450 44 E N -0.695 119.469 120.200 -0.061 0.000 2.445 44 E HA 0.063 4.412 4.350 -0.002 0.000 0.189 44 E C 0.754 177.322 176.600 -0.053 0.000 1.069 44 E CA 0.248 56.604 56.400 -0.074 0.000 0.871 44 E CB 0.491 30.106 29.700 -0.142 0.000 0.991 44 E HN 0.464 nan 8.360 nan 0.000 0.481 45 G N 2.212 110.993 108.800 -0.032 0.000 2.168 45 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.263 45 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.263 45 G C 1.091 175.995 174.900 0.006 0.000 0.977 45 G CA 0.775 45.873 45.100 -0.004 0.000 0.659 45 G HN 0.193 nan 8.290 nan 0.000 0.533 46 K N -0.082 120.301 120.400 -0.029 0.000 2.097 46 K HA 0.115 4.434 4.320 -0.002 0.000 0.205 46 K C 1.606 178.180 176.600 -0.043 0.000 1.050 46 K CA 1.667 57.961 56.287 0.011 0.000 0.938 46 K CB -0.061 32.434 32.500 -0.009 0.000 0.718 46 K HN 0.958 nan 8.250 nan 0.000 0.442 47 I N -2.832 117.663 120.570 -0.125 0.000 2.994 47 I HA 0.386 4.555 4.170 -0.002 0.000 0.306 47 I C -1.205 174.908 176.117 -0.007 0.000 1.195 47 I CA -0.938 60.267 61.300 -0.158 0.000 1.001 47 I CB 2.663 40.437 38.000 -0.376 0.000 1.244 47 I HN -0.276 nan 8.210 nan 0.000 0.437 48 S N 2.422 118.157 115.700 0.059 0.000 2.536 48 S HA 0.473 4.942 4.470 -0.002 0.000 0.287 48 S C -0.742 173.890 174.600 0.054 0.000 1.101 48 S CA -1.075 57.175 58.200 0.085 0.000 0.950 48 S CB 1.842 65.055 63.200 0.022 0.000 1.056 48 S HN 0.543 nan 8.310 nan 0.000 0.481 49 K N 1.775 122.133 120.400 -0.069 0.000 2.469 49 K HA 0.230 4.549 4.320 -0.002 0.000 0.274 49 K C 0.102 176.582 176.600 -0.200 0.000 0.983 49 K CA 0.292 56.385 56.287 -0.323 0.000 0.974 49 K CB 0.056 32.354 32.500 -0.337 0.000 0.913 49 K HN 0.669 nan 8.250 nan 0.000 0.493 50 I N -2.674 117.759 120.570 -0.229 0.000 3.294 50 I HA 0.669 4.838 4.170 -0.002 0.000 0.311 50 I C 0.138 176.164 176.117 -0.152 0.000 1.111 50 I CA -1.139 60.071 61.300 -0.151 0.000 0.976 50 I CB 2.042 39.968 38.000 -0.122 0.000 1.260 50 I HN 0.515 nan 8.210 nan 0.000 0.474 51 G N 0.183 108.914 108.800 -0.116 0.000 2.597 51 G HA2 0.592 4.551 3.960 -0.002 0.000 0.317 51 G HA3 0.592 4.551 3.960 -0.002 0.000 0.317 51 G C -2.100 172.738 174.900 -0.103 0.000 1.230 51 G CA -1.461 43.574 45.100 -0.108 0.000 0.996 51 G HN 0.549 nan 8.290 nan 0.000 0.490 52 P HA -0.094 nan 4.420 nan 0.000 0.225 52 P C 1.179 178.418 177.300 -0.101 0.000 1.148 52 P CA 0.925 63.967 63.100 -0.096 0.000 0.779 52 P CB 0.270 31.919 31.700 -0.084 0.000 0.780 53 E N -0.481 119.662 120.200 -0.094 0.000 2.516 53 E HA -0.089 4.260 4.350 -0.002 0.000 0.199 53 E C 0.260 176.787 176.600 -0.122 0.000 1.069 53 E CA 0.233 56.574 56.400 -0.098 0.000 0.876 53 E CB -0.828 28.826 29.700 -0.077 0.000 0.843 53 E HN 0.123 nan 8.360 nan 0.000 0.530 54 N N 2.372 120.998 118.700 -0.123 0.000 2.439 54 N HA 0.112 4.851 4.740 -0.002 0.000 0.249 54 N C -1.916 173.470 175.510 -0.207 0.000 1.003 54 N CA -1.882 51.084 53.050 -0.140 0.000 0.942 54 N CB 1.527 39.978 38.487 -0.060 0.000 1.115 54 N HN -0.065 nan 8.380 nan 0.000 0.505 55 P HA 0.113 nan 4.420 nan 0.000 0.262 55 P C -0.558 176.517 177.300 -0.374 0.000 1.304 55 P CA 0.060 62.927 63.100 -0.389 0.000 0.859 55 P CB 0.041 31.466 31.700 -0.459 0.000 1.310 56 Y N 0.973 121.272 120.300 -0.001 0.000 2.326 56 Y HA 0.513 5.062 4.550 -0.002 0.000 0.324 56 Y C 0.959 176.872 175.900 0.023 0.000 1.291 56 Y CA -0.378 57.739 58.100 0.029 0.000 1.348 56 Y CB 0.500 39.003 38.460 0.072 0.000 1.294 56 Y HN -0.120 nan 8.280 nan 0.000 0.525 57 N N -1.101 117.732 118.700 0.223 0.000 2.555 57 N HA 0.441 5.180 4.740 -0.002 0.000 0.265 57 N C -1.934 173.645 175.510 0.115 0.000 1.135 57 N CA -0.419 52.712 53.050 0.135 0.000 0.925 57 N CB 1.624 40.141 38.487 0.050 0.000 1.662 57 N HN 0.547 nan 8.380 nan 0.000 0.489 58 T N 2.735 117.355 114.554 0.110 0.000 2.886 58 T HA 0.584 4.933 4.350 -0.002 0.000 0.292 58 T C -2.801 171.884 174.700 -0.024 0.000 1.012 58 T CA -0.983 61.138 62.100 0.035 0.000 0.982 58 T CB 2.042 70.903 68.868 -0.011 0.000 1.018 58 T HN 0.289 nan 8.240 nan 0.000 0.451 59 P HA 0.498 nan 4.420 nan 0.000 0.276 59 P C -1.069 176.033 177.300 -0.329 0.000 1.244 59 P CA -0.585 62.440 63.100 -0.126 0.000 0.801 59 P CB 0.811 32.597 31.700 0.143 0.000 1.006 60 V N 2.821 122.443 119.914 -0.486 0.000 2.876 60 V HA 0.703 4.822 4.120 -0.002 0.000 0.312 60 V C -1.445 174.244 176.094 -0.676 0.000 1.085 60 V CA -0.501 61.517 62.300 -0.470 0.000 0.945 60 V CB 1.092 32.773 31.823 -0.236 0.000 1.017 60 V HN 0.327 nan 8.190 nan 0.000 0.428 61 F N 2.863 122.780 119.950 -0.054 0.000 2.664 61 F HA 0.882 5.408 4.527 -0.002 0.000 0.317 61 F C 0.196 175.931 175.800 -0.109 0.000 1.108 61 F CA -0.473 57.461 58.000 -0.111 0.000 0.957 61 F CB 2.046 40.922 39.000 -0.205 0.000 1.365 61 F HN 0.630 nan 8.300 nan 0.000 0.475 62 A N 2.015 124.887 122.820 0.087 0.000 2.318 62 A HA 0.887 5.206 4.320 -0.002 0.000 0.317 62 A C -0.675 177.004 177.584 0.159 0.000 1.159 62 A CA -0.510 51.569 52.037 0.069 0.000 0.799 62 A CB 0.640 19.570 19.000 -0.117 0.000 1.194 62 A HN 0.758 nan 8.150 nan 0.000 0.479 63 I N -1.316 119.386 120.570 0.220 0.000 3.595 63 I HA 0.742 4.911 4.170 -0.002 0.000 0.289 63 I C 0.296 176.506 176.117 0.155 0.000 1.145 63 I CA -1.004 60.401 61.300 0.175 0.000 1.071 63 I CB 1.660 39.712 38.000 0.087 0.000 1.364 63 I HN 0.480 nan 8.210 nan 0.000 0.486 64 K N 0.118 120.504 120.400 -0.023 0.000 2.362 64 K HA 0.350 4.669 4.320 -0.002 0.000 0.203 64 K C -0.656 175.877 176.600 -0.112 0.000 1.198 64 K CA 0.246 56.442 56.287 -0.152 0.000 0.908 64 K CB 0.360 32.694 32.500 -0.276 0.000 1.236 64 K HN 0.600 nan 8.250 nan 0.000 0.487 65 K N 1.722 122.058 120.400 -0.106 0.000 6.703 65 K HA -0.144 4.175 4.320 -0.002 0.000 0.800 65 K C -1.472 175.044 176.600 -0.140 0.000 2.378 65 K CA 0.180 56.392 56.287 -0.126 0.000 1.724 65 K CB -0.236 32.206 32.500 -0.097 0.000 2.267 65 K HN 0.188 nan 8.250 nan 0.000 0.261 66 K N 3.202 123.502 120.400 -0.166 0.000 2.408 66 K HA -0.225 4.094 4.320 -0.002 0.000 0.253 66 K C -0.442 176.086 176.600 -0.120 0.000 1.083 66 K CA 1.704 57.898 56.287 -0.155 0.000 1.172 66 K CB -0.199 32.175 32.500 -0.209 0.000 0.760 66 K HN 0.637 nan 8.250 nan 0.000 0.492 67 D N 1.331 121.670 120.400 -0.102 0.000 3.133 67 D HA -0.153 4.486 4.640 -0.002 0.000 0.239 67 D C -1.295 174.949 176.300 -0.094 0.000 1.136 67 D CA 1.172 55.121 54.000 -0.085 0.000 0.898 67 D CB -0.357 40.404 40.800 -0.064 0.000 0.959 67 D HN 0.354 nan 8.370 nan 0.000 0.415 68 S N -1.347 114.280 115.700 -0.122 0.000 2.548 68 S HA 0.403 4.872 4.470 -0.002 0.000 0.278 68 S C 1.022 175.502 174.600 -0.199 0.000 1.150 68 S CA -0.342 57.778 58.200 -0.134 0.000 0.907 68 S CB 1.630 64.757 63.200 -0.122 0.000 1.108 68 S HN 0.264 nan 8.310 nan 0.000 0.459 69 T N 0.487 114.930 114.554 -0.185 0.000 2.852 69 T HA 0.158 4.507 4.350 -0.002 0.000 0.256 69 T C 0.572 175.075 174.700 -0.328 0.000 1.038 69 T CA 0.387 62.334 62.100 -0.255 0.000 1.141 69 T CB -0.315 68.458 68.868 -0.158 0.000 0.869 69 T HN 0.424 nan 8.240 nan 0.000 0.439 70 K N 1.683 121.977 120.400 -0.176 0.000 2.404 70 K HA -0.034 4.285 4.320 -0.002 0.000 0.271 70 K C -0.733 175.795 176.600 -0.119 0.000 1.130 70 K CA 0.039 56.270 56.287 -0.093 0.000 1.181 70 K CB -0.014 32.470 32.500 -0.027 0.000 0.840 70 K HN 0.424 nan 8.250 nan 0.000 0.483 71 W N 3.043 124.330 121.300 -0.023 0.000 2.209 71 W HA -0.038 4.621 4.660 -0.002 0.000 0.344 71 W C 1.013 177.521 176.519 -0.018 0.000 1.285 71 W CA -0.100 57.229 57.345 -0.026 0.000 1.267 71 W CB 0.340 29.784 29.460 -0.026 0.000 1.167 71 W HN 0.550 nan 8.180 nan 0.000 0.574 72 R N 1.644 122.309 120.500 0.276 0.000 2.771 72 R HA 0.535 4.874 4.340 -0.002 0.000 0.274 72 R C -1.436 174.952 176.300 0.146 0.000 0.987 72 R CA -1.208 54.989 56.100 0.162 0.000 0.908 72 R CB 1.262 31.619 30.300 0.095 0.000 1.213 72 R HN 0.363 nan 8.270 nan 0.000 0.468 73 K N 1.905 122.366 120.400 0.101 0.000 2.174 73 K HA 0.467 4.786 4.320 -0.002 0.000 0.275 73 K C -1.325 175.320 176.600 0.075 0.000 1.015 73 K CA -0.775 55.552 56.287 0.066 0.000 0.933 73 K CB 0.867 33.385 32.500 0.030 0.000 1.025 73 K HN 0.577 nan 8.250 nan 0.000 0.463 74 L N 5.071 126.336 121.223 0.070 0.000 2.441 74 L HA 0.357 4.696 4.340 -0.002 0.000 0.270 74 L C -1.676 175.221 176.870 0.045 0.000 0.973 74 L CA -0.569 54.334 54.840 0.105 0.000 0.842 74 L CB 1.864 44.027 42.059 0.174 0.000 1.239 74 L HN 0.413 nan 8.230 nan 0.000 0.406 75 V N 3.536 123.416 119.914 -0.057 0.000 2.407 75 V HA 0.310 4.429 4.120 -0.002 0.000 0.278 75 V C -0.304 175.631 176.094 -0.265 0.000 1.037 75 V CA -0.522 61.582 62.300 -0.326 0.000 0.900 75 V CB 1.473 32.908 31.823 -0.646 0.000 0.983 75 V HN 0.744 nan 8.190 nan 0.000 0.459 76 D N 3.895 124.182 120.400 -0.188 0.000 2.453 76 D HA 0.209 4.848 4.640 -0.002 0.000 0.223 76 D C 0.093 176.325 176.300 -0.113 0.000 1.183 76 D CA -0.213 53.796 54.000 0.015 0.000 0.933 76 D CB 0.203 41.181 40.800 0.298 0.000 1.038 76 D HN 0.370 nan 8.370 nan 0.000 0.513 77 F N 2.209 122.243 119.950 0.140 0.000 2.663 77 F HA 0.286 4.812 4.527 -0.001 0.000 0.299 77 F C 2.066 177.944 175.800 0.130 0.000 1.143 77 F CA -0.360 57.721 58.000 0.135 0.000 1.387 77 F CB 0.020 39.123 39.000 0.171 0.000 1.019 77 F HN 0.242 nan 8.300 nan 0.000 0.523 78 R N 0.285 120.917 120.500 0.220 0.000 2.113 78 R HA -0.250 4.089 4.340 -0.002 0.000 0.244 78 R C 2.080 178.486 176.300 0.176 0.000 1.142 78 R CA 2.006 58.194 56.100 0.147 0.000 0.953 78 R CB -0.247 30.077 30.300 0.039 0.000 0.860 78 R HN 0.211 nan 8.270 nan 0.000 0.438 79 E N 0.992 121.298 120.200 0.178 0.000 2.028 79 E HA -0.131 4.218 4.350 -0.002 0.000 0.191 79 E C 1.889 178.605 176.600 0.193 0.000 0.988 79 E CA 0.967 57.463 56.400 0.161 0.000 0.799 79 E CB -0.364 29.417 29.700 0.134 0.000 0.755 79 E HN 0.192 nan 8.360 nan 0.000 0.447 80 L N 0.732 122.101 121.223 0.243 0.000 2.051 80 L HA -0.278 4.061 4.340 -0.002 0.000 0.214 80 L C 1.752 178.842 176.870 0.367 0.000 1.076 80 L CA 1.769 56.762 54.840 0.254 0.000 0.758 80 L CB -0.529 41.718 42.059 0.314 0.000 0.890 80 L HN 0.280 nan 8.230 nan 0.000 0.433 81 N N 0.188 119.124 118.700 0.393 0.000 2.120 81 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 81 N C 1.707 177.569 175.510 0.588 0.000 1.024 81 N CA 1.224 54.541 53.050 0.445 0.000 0.852 81 N CB -0.176 38.390 38.487 0.132 0.000 1.003 81 N HN 0.385 nan 8.380 nan 0.000 0.424 82 K N 0.781 121.401 120.400 0.367 0.000 2.063 82 K HA -0.027 4.292 4.320 -0.002 0.000 0.208 82 K C 1.921 178.654 176.600 0.222 0.000 1.048 82 K CA 1.041 57.497 56.287 0.282 0.000 0.928 82 K CB -0.061 32.543 32.500 0.175 0.000 0.713 82 K HN 0.127 nan 8.250 nan 0.000 0.442 83 R N 0.058 120.677 120.500 0.198 0.000 2.307 83 R HA -0.033 4.306 4.340 -0.002 0.000 0.199 83 R C 1.431 177.814 176.300 0.139 0.000 1.000 83 R CA 1.391 57.558 56.100 0.110 0.000 1.023 83 R CB 0.165 30.478 30.300 0.022 0.000 0.908 83 R HN 0.292 nan 8.270 nan 0.000 0.473 84 T N -3.783 110.945 114.554 0.289 0.000 3.111 84 T HA 0.015 4.364 4.350 -0.002 0.000 0.284 84 T C 1.419 176.218 174.700 0.164 0.000 0.983 84 T CA -0.439 61.849 62.100 0.314 0.000 0.900 84 T CB 0.506 69.705 68.868 0.552 0.000 1.132 84 T HN 0.096 nan 8.240 nan 0.000 0.531 85 Q N 1.984 121.800 119.800 0.027 0.000 2.156 85 Q HA -0.304 4.035 4.340 -0.002 0.000 0.211 85 Q C 1.782 177.277 176.000 -0.842 0.000 0.995 85 Q CA 2.653 58.012 55.803 -0.739 0.000 0.877 85 Q CB -0.625 27.884 28.738 -0.382 0.000 0.920 85 Q HN 0.622 nan 8.270 nan 0.000 0.416 86 D N -1.115 119.087 120.400 -0.331 0.000 2.182 86 D HA -0.195 4.444 4.640 -0.002 0.000 0.201 86 D C 1.427 177.618 176.300 -0.181 0.000 0.986 86 D CA 1.335 55.197 54.000 -0.229 0.000 0.847 86 D CB -0.217 40.532 40.800 -0.086 0.000 0.942 86 D HN 0.454 nan 8.370 nan 0.000 0.467 87 F N 0.736 120.538 119.950 -0.246 0.000 2.022 87 F HA -0.102 4.424 4.527 -0.002 0.000 0.293 87 F C 2.067 177.768 175.800 -0.166 0.000 1.142 87 F CA 1.904 59.819 58.000 -0.142 0.000 1.177 87 F CB -0.664 38.323 39.000 -0.022 0.000 0.982 87 F HN 0.166 nan 8.300 nan 0.000 0.473 88 W N 0.876 122.158 121.300 -0.030 0.000 2.421 88 W HA -0.128 4.531 4.660 -0.001 0.000 0.270 88 W C 1.676 178.076 176.519 -0.197 0.000 1.233 88 W CA 1.252 58.454 57.345 -0.239 0.000 1.226 88 W CB -1.228 28.102 29.460 -0.217 0.000 1.121 88 W HN 0.373 nan 8.180 nan 0.000 0.579 89 E N 1.656 121.580 120.200 -0.461 0.000 2.175 89 E HA -0.026 4.323 4.350 -0.002 0.000 0.195 89 E C 0.829 177.300 176.600 -0.215 0.000 0.934 89 E CA 0.945 57.143 56.400 -0.336 0.000 0.870 89 E CB 0.195 29.469 29.700 -0.710 0.000 0.838 89 E HN -0.013 nan 8.360 nan 0.000 0.474 90 V N -0.233 119.528 119.914 -0.255 0.000 2.361 90 V HA 0.473 4.592 4.120 -0.002 0.000 0.252 90 V C -0.072 175.925 176.094 -0.161 0.000 0.986 90 V CA -0.503 61.696 62.300 -0.169 0.000 1.033 90 V CB 0.843 32.578 31.823 -0.148 0.000 1.282 90 V HN 0.224 nan 8.190 nan 0.000 0.514 91 Q N 1.562 121.251 119.800 -0.186 0.000 2.013 91 Q HA 0.237 4.576 4.340 -0.002 0.000 0.158 91 Q C 0.350 176.199 176.000 -0.252 0.000 0.689 91 Q CA 0.392 56.076 55.803 -0.198 0.000 0.835 91 Q CB 0.485 29.088 28.738 -0.225 0.000 1.165 91 Q HN 0.691 nan 8.270 nan 0.000 0.343 92 L N 1.573 122.592 121.223 -0.340 0.000 3.366 92 L HA 0.444 4.783 4.340 -0.002 0.000 0.304 92 L C 0.693 177.454 176.870 -0.181 0.000 1.292 92 L CA -0.067 54.589 54.840 -0.307 0.000 1.012 92 L CB 1.275 43.024 42.059 -0.517 0.000 1.414 92 L HN 0.092 nan 8.230 nan 0.000 0.603 93 G N 0.968 109.696 108.800 -0.120 0.000 2.474 93 G HA2 0.265 4.224 3.960 -0.002 0.000 0.233 93 G HA3 0.265 4.224 3.960 -0.002 0.000 0.233 93 G C -0.247 174.667 174.900 0.024 0.000 1.278 93 G CA -0.039 45.048 45.100 -0.021 0.000 0.861 93 G HN 0.186 nan 8.290 nan 0.000 0.567 94 I N 3.013 123.644 120.570 0.100 0.000 2.355 94 I HA 0.197 4.366 4.170 -0.002 0.000 0.288 94 I C -1.831 174.411 176.117 0.208 0.000 0.999 94 I CA -1.751 59.635 61.300 0.143 0.000 1.163 94 I CB 1.867 39.971 38.000 0.173 0.000 1.316 94 I HN 0.306 nan 8.210 nan 0.000 0.454 95 P HA 0.038 nan 4.420 nan 0.000 0.267 95 P C -0.956 176.433 177.300 0.149 0.000 1.200 95 P CA 0.115 63.293 63.100 0.130 0.000 0.772 95 P CB 0.279 32.020 31.700 0.069 0.000 0.855 96 H N 2.542 121.584 119.070 -0.047 0.000 2.539 96 H HA 0.417 4.972 4.556 -0.002 0.000 0.332 96 H C -2.226 172.927 175.328 -0.292 0.000 1.031 96 H CA -2.148 53.699 56.048 -0.335 0.000 1.206 96 H CB 0.829 30.387 29.762 -0.339 0.000 1.446 96 H HN 0.235 nan 8.280 nan 0.000 0.496 97 P HA 0.113 nan 4.420 nan 0.000 0.276 97 P C 0.438 177.387 177.300 -0.585 0.000 1.264 97 P CA -0.188 62.600 63.100 -0.521 0.000 0.769 97 P CB 1.317 32.788 31.700 -0.382 0.000 0.840 98 A N 3.980 126.652 122.820 -0.246 0.000 2.131 98 A HA -0.077 4.242 4.320 -0.002 0.000 0.220 98 A C 2.172 179.666 177.584 -0.150 0.000 1.158 98 A CA 1.796 53.759 52.037 -0.122 0.000 0.665 98 A CB -1.173 17.817 19.000 -0.017 0.000 0.795 98 A HN 0.605 nan 8.150 nan 0.000 0.460 99 G N -0.492 108.205 108.800 -0.171 0.000 2.448 99 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.218 99 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.218 99 G C 1.357 176.169 174.900 -0.147 0.000 1.135 99 G CA 0.884 45.907 45.100 -0.128 0.000 0.784 99 G HN 0.429 nan 8.290 nan 0.000 0.543 100 L N 1.909 123.008 121.223 -0.207 0.000 2.021 100 L HA -0.142 4.197 4.340 -0.002 0.000 0.215 100 L C 2.868 179.634 176.870 -0.174 0.000 1.074 100 L CA 2.585 57.318 54.840 -0.179 0.000 0.760 100 L CB -0.573 41.342 42.059 -0.240 0.000 0.889 100 L HN 0.476 nan 8.230 nan 0.000 0.433 101 K N -1.215 119.071 120.400 -0.190 0.000 2.442 101 K HA -0.171 4.148 4.320 -0.002 0.000 0.198 101 K C 1.828 178.299 176.600 -0.215 0.000 1.044 101 K CA 1.289 57.448 56.287 -0.214 0.000 0.948 101 K CB -0.312 32.079 32.500 -0.181 0.000 0.762 101 K HN 0.346 nan 8.250 nan 0.000 0.472 102 K N 0.966 121.270 120.400 -0.160 0.000 2.137 102 K HA 0.042 4.361 4.320 -0.002 0.000 0.202 102 K C 0.251 176.768 176.600 -0.138 0.000 1.052 102 K CA 0.355 56.564 56.287 -0.130 0.000 0.961 102 K CB 0.172 32.618 32.500 -0.090 0.000 0.741 102 K HN -0.002 nan 8.250 nan 0.000 0.452 103 K N 1.756 122.074 120.400 -0.136 0.000 2.440 103 K HA -0.060 4.259 4.320 -0.002 0.000 0.270 103 K C 0.856 177.368 176.600 -0.147 0.000 0.980 103 K CA 0.613 56.831 56.287 -0.115 0.000 0.953 103 K CB 0.387 32.835 32.500 -0.088 0.000 0.925 103 K HN 0.042 nan 8.250 nan 0.000 0.497 104 K N 0.478 120.812 120.400 -0.110 0.000 2.155 104 K HA -0.015 4.304 4.320 -0.002 0.000 0.203 104 K C 0.241 176.795 176.600 -0.077 0.000 1.052 104 K CA 0.909 57.141 56.287 -0.092 0.000 0.948 104 K CB 0.189 32.651 32.500 -0.063 0.000 0.728 104 K HN 0.322 nan 8.250 nan 0.000 0.448 105 S N 0.261 115.843 115.700 -0.197 0.000 2.547 105 S HA 0.417 4.887 4.470 -0.002 0.000 0.281 105 S C -1.168 173.232 174.600 -0.335 0.000 1.118 105 S CA -0.858 57.109 58.200 -0.387 0.000 0.947 105 S CB 2.531 65.263 63.200 -0.781 0.000 1.053 105 S HN -0.158 nan 8.310 nan 0.000 0.482 106 V N 3.024 122.764 119.914 -0.291 0.000 2.483 106 V HA 0.492 4.611 4.120 -0.002 0.000 0.297 106 V C -0.220 175.826 176.094 -0.080 0.000 1.027 106 V CA -0.527 61.722 62.300 -0.084 0.000 0.855 106 V CB 1.968 33.767 31.823 -0.041 0.000 0.995 106 V HN 0.906 nan 8.190 nan 0.000 0.424 107 T N 4.373 118.963 114.554 0.060 0.000 2.829 107 T HA 0.582 4.931 4.350 -0.002 0.000 0.282 107 T C -0.262 174.354 174.700 -0.140 0.000 0.990 107 T CA -0.373 61.706 62.100 -0.035 0.000 1.028 107 T CB 1.726 70.636 68.868 0.070 0.000 0.951 107 T HN 0.340 nan 8.240 nan 0.000 0.460 108 V N 4.830 124.582 119.914 -0.271 0.000 2.370 108 V HA 0.467 4.587 4.120 -0.002 0.000 0.283 108 V C -0.345 175.611 176.094 -0.230 0.000 1.023 108 V CA -0.727 61.337 62.300 -0.394 0.000 0.857 108 V CB 1.038 32.598 31.823 -0.439 0.000 0.985 108 V HN 0.691 nan 8.190 nan 0.000 0.443 109 L N 3.633 124.707 121.223 -0.249 0.000 2.349 109 L HA 0.511 4.850 4.340 -0.002 0.000 0.278 109 L C -0.303 176.484 176.870 -0.138 0.000 0.996 109 L CA -0.664 54.088 54.840 -0.147 0.000 0.825 109 L CB 1.975 43.954 42.059 -0.133 0.000 1.243 109 L HN 0.528 nan 8.230 nan 0.000 0.412 110 D N 2.286 122.629 120.400 -0.094 0.000 2.417 110 D HA 0.088 4.727 4.640 -0.002 0.000 0.250 110 D C 0.032 176.256 176.300 -0.127 0.000 1.166 110 D CA 0.522 54.467 54.000 -0.090 0.000 0.881 110 D CB 1.774 42.537 40.800 -0.061 0.000 1.164 110 D HN 0.228 nan 8.370 nan 0.000 0.467 111 V N 3.634 123.440 119.914 -0.180 0.000 3.415 111 V HA 0.213 4.332 4.120 -0.002 0.000 0.315 111 V C 1.623 177.424 176.094 -0.488 0.000 1.516 111 V CA 0.434 62.573 62.300 -0.269 0.000 1.122 111 V CB 0.788 32.471 31.823 -0.233 0.000 0.988 111 V HN 0.699 nan 8.190 nan 0.000 0.474 112 G N -0.386 108.163 108.800 -0.417 0.000 2.509 112 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.218 112 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.218 112 G C 0.989 175.590 174.900 -0.498 0.000 1.124 112 G CA 0.918 45.682 45.100 -0.558 0.000 0.776 112 G HN 0.497 nan 8.290 nan 0.000 0.547 113 D N 1.155 121.334 120.400 -0.368 0.000 2.218 113 D HA -0.058 4.581 4.640 -0.002 0.000 0.204 113 D C 2.768 178.544 176.300 -0.873 0.000 0.976 113 D CA 0.945 54.692 54.000 -0.422 0.000 0.853 113 D CB -0.231 40.453 40.800 -0.193 0.000 0.939 113 D HN 0.287 nan 8.370 nan 0.000 0.481 114 A N 0.697 123.051 122.820 -0.777 0.000 1.915 114 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 114 A C 1.898 179.007 177.584 -0.792 0.000 1.198 114 A CA 1.482 53.011 52.037 -0.846 0.000 0.647 114 A CB -1.186 17.128 19.000 -1.143 0.000 0.825 114 A HN 0.255 nan 8.150 nan 0.000 0.456 115 Y N -0.074 119.864 120.300 -0.603 0.000 2.333 115 Y HA -0.118 4.431 4.550 -0.002 0.000 0.290 115 Y C 1.981 177.829 175.900 -0.087 0.000 1.144 115 Y CA 0.491 58.385 58.100 -0.343 0.000 1.228 115 Y CB -1.252 37.101 38.460 -0.178 0.000 0.985 115 Y HN 0.579 nan 8.280 nan 0.000 0.542 116 F N -0.386 119.654 119.950 0.150 0.000 2.802 116 F HA 0.168 4.694 4.527 -0.001 0.000 0.300 116 F C 1.444 177.337 175.800 0.155 0.000 1.168 116 F CA -0.020 58.084 58.000 0.172 0.000 1.433 116 F CB -1.207 37.884 39.000 0.152 0.000 1.115 116 F HN 0.017 nan 8.300 nan 0.000 0.582 117 S N -1.081 114.786 115.700 0.279 0.000 2.593 117 S HA 0.427 4.896 4.470 -0.002 0.000 0.236 117 S C -0.172 174.582 174.600 0.257 0.000 0.991 117 S CA -0.281 58.103 58.200 0.307 0.000 0.963 117 S CB -0.566 62.776 63.200 0.237 0.000 0.865 117 S HN 0.011 nan 8.310 nan 0.000 0.488 118 V N 4.229 124.301 119.914 0.264 0.000 2.357 118 V HA 0.504 4.623 4.120 -0.002 0.000 0.284 118 V C -2.425 173.804 176.094 0.226 0.000 1.018 118 V CA -2.184 60.269 62.300 0.254 0.000 0.841 118 V CB 1.386 33.396 31.823 0.311 0.000 0.991 118 V HN 0.236 nan 8.190 nan 0.000 0.437 119 P HA 0.162 nan 4.420 nan 0.000 0.272 119 P C -0.573 176.825 177.300 0.163 0.000 1.223 119 P CA -0.268 62.935 63.100 0.173 0.000 0.784 119 P CB 1.390 33.173 31.700 0.139 0.000 0.923 120 L N 2.527 123.847 121.223 0.162 0.000 2.292 120 L HA 0.197 4.536 4.340 -0.002 0.000 0.284 120 L C 0.582 177.523 176.870 0.118 0.000 1.065 120 L CA -0.535 54.391 54.840 0.143 0.000 0.806 120 L CB 0.730 42.886 42.059 0.162 0.000 1.175 120 L HN 0.425 nan 8.230 nan 0.000 0.431 121 D N 3.940 124.396 120.400 0.092 0.000 2.793 121 D HA -0.182 4.457 4.640 -0.002 0.000 0.230 121 D C 1.124 177.486 176.300 0.104 0.000 1.139 121 D CA 0.565 54.616 54.000 0.085 0.000 0.838 121 D CB 0.842 41.674 40.800 0.053 0.000 1.149 121 D HN 0.486 nan 8.370 nan 0.000 0.526 122 E N 2.783 123.030 120.200 0.078 0.000 2.219 122 E HA -0.203 4.146 4.350 -0.002 0.000 0.198 122 E C 0.625 177.246 176.600 0.035 0.000 0.998 122 E CA 0.965 57.399 56.400 0.057 0.000 0.818 122 E CB 0.189 29.914 29.700 0.042 0.000 0.741 122 E HN 0.598 nan 8.360 nan 0.000 0.477 123 D N -1.391 119.039 120.400 0.050 0.000 2.349 123 D HA -0.046 4.593 4.640 -0.002 0.000 0.215 123 D C 1.193 177.482 176.300 -0.019 0.000 1.016 123 D CA 0.105 54.111 54.000 0.011 0.000 0.870 123 D CB -0.054 40.771 40.800 0.041 0.000 0.917 123 D HN 0.178 nan 8.370 nan 0.000 0.524 124 F N 1.273 121.146 119.950 -0.129 0.000 2.622 124 F HA 0.139 4.665 4.527 -0.002 0.000 0.288 124 F C 1.957 177.630 175.800 -0.212 0.000 1.120 124 F CA 0.026 57.933 58.000 -0.155 0.000 1.423 124 F CB 0.306 39.241 39.000 -0.109 0.000 1.127 124 F HN -0.264 nan 8.300 nan 0.000 0.588 125 R N 1.259 121.732 120.500 -0.045 0.000 2.154 125 R HA -0.233 4.106 4.340 -0.002 0.000 0.248 125 R C 2.043 178.247 176.300 -0.159 0.000 1.155 125 R CA 1.934 58.010 56.100 -0.041 0.000 0.979 125 R CB -0.868 29.451 30.300 0.032 0.000 0.869 125 R HN 0.435 nan 8.270 nan 0.000 0.452 126 K N -0.129 120.083 120.400 -0.313 0.000 2.148 126 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 126 K C 1.154 177.624 176.600 -0.216 0.000 1.050 126 K CA 1.189 57.343 56.287 -0.221 0.000 0.942 126 K CB -0.272 32.091 32.500 -0.229 0.000 0.724 126 K HN 0.116 nan 8.250 nan 0.000 0.446 127 Y N 2.841 122.841 120.300 -0.500 0.000 2.680 127 Y HA -0.064 4.485 4.550 -0.002 0.000 0.303 127 Y C 1.761 177.425 175.900 -0.393 0.000 1.166 127 Y CA 1.032 58.689 58.100 -0.738 0.000 1.344 127 Y CB -0.565 37.154 38.460 -1.235 0.000 1.002 127 Y HN 0.350 nan 8.280 nan 0.000 0.537 128 T N -3.164 111.373 114.554 -0.029 0.000 3.174 128 T HA 0.606 4.955 4.350 -0.002 0.000 0.269 128 T C 0.705 175.665 174.700 0.434 0.000 1.017 128 T CA -0.095 62.154 62.100 0.248 0.000 0.899 128 T CB -0.503 68.520 68.868 0.258 0.000 1.077 128 T HN 0.168 nan 8.240 nan 0.000 0.552 129 A N 1.788 124.773 122.820 0.276 0.000 2.520 129 A HA 0.567 4.886 4.320 -0.002 0.000 0.235 129 A C -0.037 177.755 177.584 0.346 0.000 1.065 129 A CA -0.282 51.886 52.037 0.219 0.000 0.764 129 A CB -0.396 18.684 19.000 0.134 0.000 1.002 129 A HN 0.831 nan 8.150 nan 0.000 0.502 130 F N -1.266 118.755 119.950 0.118 0.000 2.715 130 F HA 0.835 5.360 4.527 -0.002 0.000 0.318 130 F C -0.380 175.453 175.800 0.056 0.000 1.141 130 F CA -0.867 57.170 58.000 0.062 0.000 0.950 130 F CB 1.191 40.219 39.000 0.047 0.000 1.374 130 F HN 0.406 nan 8.300 nan 0.000 0.477 131 T N 1.894 116.561 114.554 0.189 0.000 2.893 131 T HA 0.604 4.953 4.350 -0.002 0.000 0.293 131 T C -0.803 173.965 174.700 0.113 0.000 1.027 131 T CA -0.476 61.654 62.100 0.050 0.000 0.988 131 T CB 1.822 70.687 68.868 -0.006 0.000 1.043 131 T HN 0.608 nan 8.240 nan 0.000 0.461 132 I N 4.689 125.304 120.570 0.074 0.000 2.307 132 I HA 0.315 4.484 4.170 -0.002 0.000 0.289 132 I C -2.074 174.043 176.117 0.001 0.000 1.021 132 I CA -2.325 59.011 61.300 0.062 0.000 1.224 132 I CB 1.561 39.615 38.000 0.089 0.000 1.376 132 I HN 0.329 nan 8.210 nan 0.000 0.470 133 P HA 0.243 nan 4.420 nan 0.000 0.279 133 P C -0.720 176.560 177.300 -0.034 0.000 1.276 133 P CA -0.390 62.692 63.100 -0.030 0.000 0.801 133 P CB 1.155 32.837 31.700 -0.029 0.000 1.127 134 S N -0.977 114.700 115.700 -0.038 0.000 2.638 134 S HA 0.590 5.059 4.470 -0.002 0.000 0.302 134 S C 0.025 174.603 174.600 -0.037 0.000 1.096 134 S CA -0.965 57.211 58.200 -0.039 0.000 0.953 134 S CB 0.457 63.634 63.200 -0.039 0.000 1.107 134 S HN 0.269 nan 8.310 nan 0.000 0.503 135 I N 2.521 123.068 120.570 -0.038 0.000 2.556 135 I HA 0.162 4.331 4.170 -0.002 0.000 0.284 135 I C 1.041 177.140 176.117 -0.030 0.000 1.114 135 I CA 0.233 61.512 61.300 -0.035 0.000 1.418 135 I CB -0.142 37.837 38.000 -0.036 0.000 1.394 135 I HN 0.976 nan 8.210 nan 0.000 0.552 136 N N 4.943 123.626 118.700 -0.027 0.000 2.753 136 N HA -0.270 4.469 4.740 -0.002 0.000 0.251 136 N C 0.114 175.609 175.510 -0.025 0.000 1.097 136 N CA 1.113 54.149 53.050 -0.023 0.000 0.786 136 N CB -0.974 37.501 38.487 -0.021 0.000 1.137 136 N HN 0.824 nan 8.380 nan 0.000 0.566 137 N N -1.109 117.574 118.700 -0.029 0.000 2.725 137 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 137 N C 0.405 175.896 175.510 -0.032 0.000 1.103 137 N CA 1.345 54.376 53.050 -0.032 0.000 0.707 137 N CB -1.115 37.354 38.487 -0.030 0.000 1.043 137 N HN 0.715 nan 8.380 nan 0.000 0.553 138 E N -0.437 119.745 120.200 -0.031 0.000 2.106 138 E HA -0.069 4.280 4.350 -0.002 0.000 0.192 138 E C 1.091 177.671 176.600 -0.034 0.000 0.984 138 E CA 1.475 57.857 56.400 -0.030 0.000 0.806 138 E CB 0.160 29.844 29.700 -0.028 0.000 0.750 138 E HN 0.638 nan 8.360 nan 0.000 0.458 139 T N -1.166 113.366 114.554 -0.038 0.000 2.907 139 T HA 0.432 4.781 4.350 -0.002 0.000 0.292 139 T C -2.820 171.850 174.700 -0.050 0.000 1.043 139 T CA -2.316 59.758 62.100 -0.043 0.000 1.003 139 T CB 1.949 70.790 68.868 -0.045 0.000 1.084 139 T HN -0.279 nan 8.240 nan 0.000 0.483 140 P HA 0.297 nan 4.420 nan 0.000 0.269 140 P C 0.668 177.924 177.300 -0.073 0.000 1.209 140 P CA -0.017 63.044 63.100 -0.065 0.000 0.776 140 P CB -0.013 31.644 31.700 -0.072 0.000 0.876 141 G N 2.043 110.799 108.800 -0.074 0.000 2.484 141 G HA2 0.188 4.147 3.960 -0.002 0.000 0.235 141 G HA3 0.188 4.147 3.960 -0.002 0.000 0.235 141 G C 0.042 174.876 174.900 -0.110 0.000 1.282 141 G CA -0.540 44.514 45.100 -0.075 0.000 0.857 141 G HN 0.425 nan 8.290 nan 0.000 0.571 142 I N 2.058 122.562 120.570 -0.111 0.000 2.471 142 I HA 0.184 4.353 4.170 -0.002 0.000 0.286 142 I C 0.685 176.631 176.117 -0.286 0.000 1.079 142 I CA 0.087 61.264 61.300 -0.204 0.000 1.398 142 I CB 0.533 38.454 38.000 -0.132 0.000 1.403 142 I HN 0.214 nan 8.210 nan 0.000 0.530 143 R N 6.291 126.523 120.500 -0.446 0.000 2.445 143 R HA 0.589 4.928 4.340 -0.002 0.000 0.308 143 R C -1.410 174.497 176.300 -0.655 0.000 0.961 143 R CA -0.888 54.959 56.100 -0.421 0.000 0.862 143 R CB 1.978 32.113 30.300 -0.275 0.000 1.144 143 R HN 0.442 nan 8.270 nan 0.000 0.447 144 Y N 0.206 120.138 120.300 -0.613 0.000 2.609 144 Y HA 0.281 4.830 4.550 -0.002 0.000 0.342 144 Y C 0.178 175.747 175.900 -0.550 0.000 1.058 144 Y CA -0.822 56.888 58.100 -0.651 0.000 1.055 144 Y CB 2.251 40.124 38.460 -0.978 0.000 1.292 144 Y HN 0.475 nan 8.280 nan 0.000 0.476 145 Q N -0.389 119.367 119.800 -0.074 0.000 2.544 145 Q HA 0.544 4.883 4.340 -0.002 0.000 0.291 145 Q C -2.066 174.013 176.000 0.132 0.000 1.068 145 Q CA -1.155 54.705 55.803 0.095 0.000 0.785 145 Q CB 2.192 30.976 28.738 0.077 0.000 1.481 145 Q HN 0.627 nan 8.270 nan 0.000 0.430 146 Y N 0.858 121.287 120.300 0.214 0.000 2.299 146 Y HA 0.213 4.762 4.550 -0.001 0.000 0.326 146 Y C 0.497 176.472 175.900 0.126 0.000 1.164 146 Y CA 0.237 58.455 58.100 0.196 0.000 1.234 146 Y CB 1.360 39.947 38.460 0.211 0.000 1.219 146 Y HN 0.764 nan 8.280 nan 0.000 0.497 147 N N 0.470 119.309 118.700 0.232 0.000 2.325 147 N HA 0.110 4.849 4.740 -0.002 0.000 0.182 147 N C -0.750 174.893 175.510 0.223 0.000 1.088 147 N CA 0.121 53.280 53.050 0.182 0.000 0.879 147 N CB 0.729 39.287 38.487 0.119 0.000 0.983 147 N HN 0.334 nan 8.380 nan 0.000 0.471 148 V N -2.309 117.796 119.914 0.319 0.000 3.126 148 V HA 0.464 4.583 4.120 -0.002 0.000 0.314 148 V C -0.131 176.145 176.094 0.302 0.000 1.138 148 V CA -1.407 61.077 62.300 0.307 0.000 1.034 148 V CB 1.342 33.373 31.823 0.346 0.000 1.075 148 V HN -0.094 nan 8.190 nan 0.000 0.442 149 L N 3.039 124.406 121.223 0.239 0.000 2.628 149 L HA 0.250 4.589 4.340 -0.002 0.000 0.274 149 L C -2.106 174.818 176.870 0.091 0.000 1.209 149 L CA -0.718 54.214 54.840 0.155 0.000 0.930 149 L CB 0.091 42.197 42.059 0.078 0.000 1.183 149 L HN 0.556 nan 8.230 nan 0.000 0.492 150 P HA 0.221 nan 4.420 nan 0.000 0.290 150 P C -1.073 176.186 177.300 -0.068 0.000 1.275 150 P CA -0.811 62.045 63.100 -0.407 0.000 0.841 150 P CB 0.938 32.032 31.700 -1.010 0.000 1.042 151 Q N 0.592 120.460 119.800 0.113 0.000 2.361 151 Q HA 0.348 4.687 4.340 -0.002 0.000 0.276 151 Q C 1.271 177.436 176.000 0.275 0.000 1.022 151 Q CA 1.252 57.206 55.803 0.251 0.000 0.898 151 Q CB -0.159 28.727 28.738 0.246 0.000 1.246 151 Q HN 0.882 nan 8.270 nan 0.000 0.410 152 G N 1.630 110.583 108.800 0.256 0.000 2.199 152 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.254 152 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.254 152 G C -0.682 174.405 174.900 0.312 0.000 0.982 152 G CA 0.035 45.333 45.100 0.329 0.000 0.632 152 G HN 0.671 nan 8.290 nan 0.000 0.529 153 W N 2.486 123.668 121.300 -0.196 0.000 2.331 153 W HA 0.722 5.381 4.660 -0.002 0.000 0.306 153 W C 1.015 177.296 176.519 -0.397 0.000 1.162 153 W CA -1.179 55.874 57.345 -0.485 0.000 1.232 153 W CB 0.675 29.614 29.460 -0.869 0.000 1.235 153 W HN 0.017 nan 8.180 nan 0.000 0.479 154 K N 3.193 123.063 120.400 -0.884 0.000 2.360 154 K HA -0.106 4.213 4.320 -0.002 0.000 0.201 154 K C 2.049 177.921 176.600 -1.214 0.000 1.046 154 K CA 1.285 56.892 56.287 -1.134 0.000 0.940 154 K CB -0.121 31.296 32.500 -1.805 0.000 0.748 154 K HN 0.787 nan 8.250 nan 0.000 0.465 155 G N 0.407 107.816 108.800 -2.318 0.000 2.422 155 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.218 155 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.218 155 G C 1.447 175.635 174.900 -1.186 0.000 1.140 155 G CA 0.645 44.423 45.100 -2.204 0.000 0.775 155 G HN 0.179 nan 8.290 nan 0.000 0.545 156 S N 1.651 116.741 115.700 -1.015 0.000 2.351 156 S HA -0.091 4.378 4.470 -0.002 0.000 0.220 156 S C 0.235 174.454 174.600 -0.635 0.000 1.035 156 S CA 1.671 59.425 58.200 -0.743 0.000 1.031 156 S CB -0.891 61.640 63.200 -1.115 0.000 0.928 156 S HN 0.389 nan 8.310 nan 0.000 0.433 157 P HA 0.040 nan 4.420 nan 0.000 0.221 157 P C 1.252 178.510 177.300 -0.070 0.000 1.150 157 P CA 1.318 64.349 63.100 -0.114 0.000 0.800 157 P CB -0.139 31.524 31.700 -0.063 0.000 0.787 158 A N 0.323 123.030 122.820 -0.188 0.000 1.883 158 A HA -0.163 4.156 4.320 -0.002 0.000 0.217 158 A C 2.336 179.849 177.584 -0.117 0.000 1.186 158 A CA 1.546 53.485 52.037 -0.163 0.000 0.624 158 A CB -1.586 17.262 19.000 -0.253 0.000 0.822 158 A HN 0.128 nan 8.150 nan 0.000 0.444 159 I N -2.391 118.139 120.570 -0.067 0.000 2.353 159 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 159 I C 2.064 178.231 176.117 0.083 0.000 1.119 159 I CA 1.054 62.376 61.300 0.035 0.000 1.417 159 I CB -0.125 37.950 38.000 0.125 0.000 1.078 159 I HN 0.397 nan 8.210 nan 0.000 0.421 160 F N 1.262 121.189 119.950 -0.038 0.000 2.811 160 F HA -0.021 4.505 4.527 -0.001 0.000 0.301 160 F C 2.216 178.021 175.800 0.008 0.000 1.151 160 F CA 0.517 58.537 58.000 0.032 0.000 1.412 160 F CB -0.328 38.767 39.000 0.158 0.000 1.113 160 F HN 0.044 nan 8.300 nan 0.000 0.579 161 Q N 0.199 120.004 119.800 0.009 0.000 1.998 161 Q HA -0.289 4.050 4.340 -0.002 0.000 0.209 161 Q C 2.439 178.350 176.000 -0.149 0.000 1.002 161 Q CA 3.108 58.888 55.803 -0.039 0.000 0.858 161 Q CB -0.227 28.485 28.738 -0.043 0.000 0.932 161 Q HN 0.519 nan 8.270 nan 0.000 0.416 162 S N -0.602 114.992 115.700 -0.177 0.000 2.399 162 S HA -0.101 4.368 4.470 -0.002 0.000 0.231 162 S C 2.058 176.487 174.600 -0.284 0.000 1.022 162 S CA 1.268 59.358 58.200 -0.183 0.000 0.983 162 S CB -0.219 62.903 63.200 -0.131 0.000 0.803 162 S HN 0.236 nan 8.310 nan 0.000 0.480 163 S N 1.913 117.314 115.700 -0.498 0.000 2.355 163 S HA -0.003 4.466 4.470 -0.002 0.000 0.222 163 S C 1.838 176.071 174.600 -0.612 0.000 1.031 163 S CA 1.389 59.191 58.200 -0.663 0.000 0.993 163 S CB -0.527 61.974 63.200 -1.166 0.000 0.859 163 S HN 0.433 nan 8.310 nan 0.000 0.453 164 M N 2.140 121.378 119.600 -0.602 0.000 2.089 164 M HA -0.153 4.326 4.480 -0.002 0.000 0.257 164 M C 2.031 178.202 176.300 -0.215 0.000 1.071 164 M CA 1.745 56.926 55.300 -0.199 0.000 1.096 164 M CB -1.473 31.149 32.600 0.038 0.000 1.330 164 M HN 0.217 nan 8.290 nan 0.000 0.403 165 T N 0.484 114.922 114.554 -0.193 0.000 2.684 165 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 165 T C 1.762 176.361 174.700 -0.168 0.000 1.036 165 T CA 1.828 63.843 62.100 -0.141 0.000 1.148 165 T CB -0.146 68.660 68.868 -0.104 0.000 0.863 165 T HN 0.460 nan 8.240 nan 0.000 0.436 166 K N 0.579 120.852 120.400 -0.211 0.000 2.026 166 K HA -0.005 4.314 4.320 -0.002 0.000 0.208 166 K C 2.222 178.626 176.600 -0.327 0.000 1.048 166 K CA 1.271 57.441 56.287 -0.196 0.000 0.929 166 K CB -0.369 32.038 32.500 -0.156 0.000 0.713 166 K HN 0.349 nan 8.250 nan 0.000 0.439 167 I N 1.193 121.407 120.570 -0.594 0.000 2.264 167 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 167 I C 1.974 177.805 176.117 -0.476 0.000 1.111 167 I CA 1.385 62.115 61.300 -0.950 0.000 1.382 167 I CB -0.305 37.111 38.000 -0.972 0.000 1.060 167 I HN 0.134 nan 8.210 nan 0.000 0.418 168 L N 0.042 121.098 121.223 -0.279 0.000 2.558 168 L HA -0.007 4.332 4.340 -0.002 0.000 0.225 168 L C 2.465 179.288 176.870 -0.079 0.000 1.128 168 L CA 0.095 54.843 54.840 -0.153 0.000 0.868 168 L CB -0.433 41.573 42.059 -0.088 0.000 1.006 168 L HN 0.216 nan 8.230 nan 0.000 0.454 169 E N 1.579 121.727 120.200 -0.087 0.000 2.058 169 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 169 E C -0.521 176.070 176.600 -0.015 0.000 0.997 169 E CA 1.651 58.028 56.400 -0.040 0.000 0.801 169 E CB -0.880 28.801 29.700 -0.032 0.000 0.746 169 E HN 0.278 nan 8.360 nan 0.000 0.450 170 P HA -0.138 nan 4.420 nan 0.000 0.211 170 P C 1.543 178.831 177.300 -0.020 0.000 1.179 170 P CA 1.181 64.307 63.100 0.043 0.000 0.910 170 P CB -0.479 31.317 31.700 0.161 0.000 0.785 171 F N 0.505 120.266 119.950 -0.315 0.000 2.154 171 F HA -0.220 4.306 4.527 -0.001 0.000 0.301 171 F C 2.312 178.012 175.800 -0.166 0.000 1.087 171 F CA 1.610 59.395 58.000 -0.357 0.000 1.274 171 F CB -0.367 38.273 39.000 -0.600 0.000 1.009 171 F HN -0.262 nan 8.300 nan 0.000 0.485 172 R N 0.199 120.675 120.500 -0.039 0.000 2.070 172 R HA -0.173 4.166 4.340 -0.002 0.000 0.232 172 R C 2.417 178.640 176.300 -0.128 0.000 1.138 172 R CA 1.571 57.625 56.100 -0.077 0.000 0.936 172 R CB -0.582 29.712 30.300 -0.009 0.000 0.839 172 R HN 0.170 nan 8.270 nan 0.000 0.429 173 K N 1.034 121.383 120.400 -0.084 0.000 2.107 173 K HA -0.267 4.052 4.320 -0.002 0.000 0.211 173 K C 1.880 178.416 176.600 -0.107 0.000 1.049 173 K CA 1.899 58.144 56.287 -0.072 0.000 0.927 173 K CB -0.020 32.458 32.500 -0.037 0.000 0.714 173 K HN 0.291 nan 8.250 nan 0.000 0.452 174 Q N -0.468 119.237 119.800 -0.159 0.000 2.432 174 Q HA -0.033 4.306 4.340 -0.002 0.000 0.205 174 Q C -0.318 175.530 176.000 -0.253 0.000 0.945 174 Q CA 0.636 56.333 55.803 -0.176 0.000 0.924 174 Q CB 0.269 28.914 28.738 -0.154 0.000 1.016 174 Q HN 0.299 nan 8.270 nan 0.000 0.503 175 N N -0.359 118.140 118.700 -0.335 0.000 2.733 175 N HA 0.141 4.880 4.740 -0.002 0.000 0.271 175 N C -2.428 172.970 175.510 -0.187 0.000 1.720 175 N CA -1.011 51.851 53.050 -0.313 0.000 0.803 175 N CB 1.281 39.441 38.487 -0.546 0.000 1.208 175 N HN -0.111 nan 8.380 nan 0.000 0.498 176 P HA -0.143 nan 4.420 nan 0.000 0.219 176 P C -0.136 177.129 177.300 -0.059 0.000 1.144 176 P CA 1.325 64.379 63.100 -0.077 0.000 0.806 176 P CB 0.235 31.899 31.700 -0.060 0.000 0.771 177 D N -1.410 118.954 120.400 -0.060 0.000 2.463 177 D HA 0.194 4.833 4.640 -0.002 0.000 0.224 177 D C 0.468 176.758 176.300 -0.017 0.000 1.174 177 D CA 0.070 54.050 54.000 -0.035 0.000 0.829 177 D CB 0.304 41.087 40.800 -0.029 0.000 0.993 177 D HN 0.238 nan 8.370 nan 0.000 0.497 178 I N 0.924 121.483 120.570 -0.018 0.000 2.441 178 I HA 0.242 4.411 4.170 -0.002 0.000 0.295 178 I C -0.086 176.060 176.117 0.047 0.000 0.994 178 I CA -1.007 60.314 61.300 0.034 0.000 1.144 178 I CB 2.459 40.501 38.000 0.071 0.000 1.314 178 I HN -0.375 nan 8.210 nan 0.000 0.445 179 V N 7.240 127.188 119.914 0.056 0.000 2.439 179 V HA 0.429 4.548 4.120 -0.002 0.000 0.282 179 V C 0.076 176.232 176.094 0.103 0.000 1.039 179 V CA -0.360 61.971 62.300 0.051 0.000 0.913 179 V CB 1.620 33.447 31.823 0.006 0.000 0.983 179 V HN 0.456 nan 8.190 nan 0.000 0.460 180 I N 5.474 126.113 120.570 0.116 0.000 2.418 180 I HA 0.432 4.601 4.170 -0.002 0.000 0.287 180 I C -1.342 174.904 176.117 0.214 0.000 1.008 180 I CA -0.709 60.680 61.300 0.148 0.000 1.104 180 I CB 1.714 39.779 38.000 0.108 0.000 1.264 180 I HN 0.611 nan 8.210 nan 0.000 0.438 181 Y N 6.605 126.971 120.300 0.109 0.000 2.406 181 Y HA 0.428 4.977 4.550 -0.002 0.000 0.340 181 Y C -0.761 175.284 175.900 0.243 0.000 0.975 181 Y CA -0.986 57.191 58.100 0.129 0.000 1.056 181 Y CB 1.694 40.199 38.460 0.075 0.000 1.210 181 Y HN 0.597 nan 8.280 nan 0.000 0.448 182 Q N 5.413 125.085 119.800 -0.214 0.000 2.282 182 Q HA 0.448 4.787 4.340 -0.002 0.000 0.260 182 Q C -2.281 173.443 176.000 -0.460 0.000 0.964 182 Q CA -0.814 54.864 55.803 -0.208 0.000 0.880 182 Q CB 1.645 30.367 28.738 -0.026 0.000 1.286 182 Q HN 0.775 nan 8.270 nan 0.000 0.445 183 Y N 5.957 126.093 120.300 -0.273 0.000 2.315 183 Y HA 0.318 4.867 4.550 -0.002 0.000 0.324 183 Y C -0.111 175.824 175.900 0.058 0.000 1.062 183 Y CA -0.459 57.546 58.100 -0.159 0.000 1.159 183 Y CB 0.768 39.138 38.460 -0.150 0.000 1.145 183 Y HN 1.019 nan 8.280 nan 0.000 0.442 184 M N 1.464 120.826 119.600 -0.396 0.000 7.319 184 M HA -0.405 4.074 4.480 -0.002 0.000 0.321 184 M C 0.167 176.527 176.300 0.100 0.000 0.480 184 M CA 2.145 57.336 55.300 -0.182 0.000 1.311 184 M CB -0.879 31.665 32.600 -0.093 0.000 0.421 184 M HN 0.662 nan 8.290 nan 0.000 0.817 185 D N 1.160 121.675 120.400 0.191 0.000 2.363 185 D HA 0.122 4.761 4.640 -0.002 0.000 0.226 185 D C -0.148 176.171 176.300 0.031 0.000 1.020 185 D CA 0.811 54.891 54.000 0.134 0.000 0.892 185 D CB -0.182 40.691 40.800 0.120 0.000 0.900 185 D HN 0.309 nan 8.370 nan 0.000 0.531 186 D N 0.124 120.584 120.400 0.100 0.000 2.299 186 D HA 0.359 4.998 4.640 -0.002 0.000 0.243 186 D C -0.497 175.764 176.300 -0.066 0.000 0.982 186 D CA -0.627 53.366 54.000 -0.011 0.000 0.924 186 D CB 2.422 43.210 40.800 -0.019 0.000 1.238 186 D HN -0.151 nan 8.370 nan 0.000 0.484 187 L N 1.451 122.548 121.223 -0.209 0.000 2.341 187 L HA 0.347 4.686 4.340 -0.002 0.000 0.278 187 L C -1.402 175.301 176.870 -0.278 0.000 1.005 187 L CA -0.619 54.139 54.840 -0.137 0.000 0.818 187 L CB 1.106 43.097 42.059 -0.113 0.000 1.259 187 L HN 0.257 nan 8.230 nan 0.000 0.418 188 Y N 3.483 123.797 120.300 0.024 0.000 2.352 188 Y HA 0.670 5.219 4.550 -0.002 0.000 0.339 188 Y C -0.277 175.662 175.900 0.065 0.000 0.992 188 Y CA -0.819 57.318 58.100 0.061 0.000 1.100 188 Y CB 1.897 40.440 38.460 0.139 0.000 1.192 188 Y HN 0.199 nan 8.280 nan 0.000 0.458 189 V N 2.817 122.819 119.914 0.148 0.000 2.482 189 V HA 0.777 4.896 4.120 -0.002 0.000 0.295 189 V C -0.043 176.153 176.094 0.170 0.000 1.026 189 V CA -0.813 61.560 62.300 0.122 0.000 0.856 189 V CB 1.599 33.442 31.823 0.034 0.000 1.001 189 V HN 0.918 nan 8.190 nan 0.000 0.424 190 G N 2.494 111.391 108.800 0.161 0.000 2.566 190 G HA2 0.769 4.728 3.960 -0.002 0.000 0.311 190 G HA3 0.769 4.728 3.960 -0.002 0.000 0.311 190 G C -0.619 174.368 174.900 0.145 0.000 1.322 190 G CA -0.159 45.024 45.100 0.138 0.000 0.969 190 G HN 0.969 nan 8.290 nan 0.000 0.490 191 S N 0.029 115.827 115.700 0.164 0.000 2.638 191 S HA 0.548 5.017 4.470 -0.002 0.000 0.274 191 S C -0.806 173.824 174.600 0.050 0.000 1.157 191 S CA -0.735 57.549 58.200 0.140 0.000 0.826 191 S CB 2.374 65.734 63.200 0.266 0.000 1.139 191 S HN 0.273 nan 8.310 nan 0.000 0.474 192 D N 0.751 121.174 120.400 0.039 0.000 2.363 192 D HA 0.307 4.946 4.640 -0.002 0.000 0.214 192 D C 0.295 176.608 176.300 0.022 0.000 1.093 192 D CA 0.021 54.024 54.000 0.005 0.000 0.837 192 D CB 0.001 40.796 40.800 -0.008 0.000 0.948 192 D HN 0.451 nan 8.370 nan 0.000 0.507 193 L N 1.219 122.483 121.223 0.069 0.000 2.483 193 L HA 0.024 4.363 4.340 -0.002 0.000 0.275 193 L C 1.340 178.247 176.870 0.063 0.000 1.220 193 L CA -0.046 54.841 54.840 0.078 0.000 0.833 193 L CB 0.451 42.585 42.059 0.125 0.000 1.102 193 L HN -0.010 nan 8.230 nan 0.000 0.490 194 E N 1.351 121.581 120.200 0.049 0.000 2.485 194 E HA -0.169 4.180 4.350 -0.002 0.000 0.266 194 E C 0.739 177.388 176.600 0.080 0.000 1.090 194 E CA 0.084 56.509 56.400 0.043 0.000 0.987 194 E CB 0.721 30.442 29.700 0.035 0.000 0.974 194 E HN 0.523 nan 8.360 nan 0.000 0.455 195 I N 3.250 123.861 120.570 0.069 0.000 2.439 195 I HA -0.050 4.119 4.170 -0.002 0.000 0.251 195 I C 1.891 178.091 176.117 0.138 0.000 1.139 195 I CA 1.979 63.346 61.300 0.111 0.000 1.438 195 I CB -0.480 37.568 38.000 0.081 0.000 1.085 195 I HN 0.651 nan 8.210 nan 0.000 0.427 196 G N -0.419 108.436 108.800 0.092 0.000 2.421 196 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.216 196 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.216 196 G C 1.577 176.528 174.900 0.085 0.000 1.171 196 G CA 0.785 45.932 45.100 0.078 0.000 0.775 196 G HN 0.496 nan 8.290 nan 0.000 0.543 197 Q N -0.935 118.918 119.800 0.089 0.000 2.123 197 Q HA -0.064 4.275 4.340 -0.002 0.000 0.199 197 Q C 2.205 178.266 176.000 0.101 0.000 0.966 197 Q CA 1.218 57.070 55.803 0.081 0.000 0.845 197 Q CB -0.170 28.610 28.738 0.069 0.000 0.907 197 Q HN 0.743 nan 8.270 nan 0.000 0.439 198 H N 1.113 120.212 119.070 0.049 0.000 2.256 198 H HA -0.055 4.500 4.556 -0.002 0.000 0.299 198 H C 1.953 177.316 175.328 0.059 0.000 1.071 198 H CA 1.840 57.921 56.048 0.055 0.000 1.280 198 H CB 0.192 29.985 29.762 0.050 0.000 1.370 198 H HN 0.014 nan 8.280 nan 0.000 0.490 199 R N -0.570 120.001 120.500 0.118 0.000 2.154 199 R HA -0.131 4.208 4.340 -0.002 0.000 0.248 199 R C 2.158 178.459 176.300 0.001 0.000 1.155 199 R CA 1.777 57.906 56.100 0.047 0.000 0.979 199 R CB -0.806 29.553 30.300 0.098 0.000 0.869 199 R HN 0.438 nan 8.270 nan 0.000 0.452 200 T N 1.188 115.757 114.554 0.025 0.000 2.857 200 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 200 T C 1.729 176.451 174.700 0.036 0.000 1.048 200 T CA 0.747 62.866 62.100 0.031 0.000 1.139 200 T CB 0.059 68.953 68.868 0.044 0.000 0.874 200 T HN 0.120 nan 8.240 nan 0.000 0.455 201 K N 0.963 121.377 120.400 0.023 0.000 2.211 201 K HA 0.136 4.455 4.320 -0.002 0.000 0.203 201 K C 2.117 178.759 176.600 0.070 0.000 1.050 201 K CA 0.762 57.114 56.287 0.108 0.000 0.945 201 K CB -0.399 32.165 32.500 0.107 0.000 0.732 201 K HN 0.389 nan 8.250 nan 0.000 0.451 202 I N 0.800 121.315 120.570 -0.093 0.000 2.353 202 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 202 I C 2.453 178.518 176.117 -0.086 0.000 1.119 202 I CA 0.846 62.062 61.300 -0.140 0.000 1.417 202 I CB -0.060 37.823 38.000 -0.195 0.000 1.078 202 I HN 0.081 nan 8.210 nan 0.000 0.421 203 E N 1.487 121.666 120.200 -0.035 0.000 2.038 203 E HA -0.318 4.031 4.350 -0.002 0.000 0.195 203 E C 1.957 178.560 176.600 0.005 0.000 1.000 203 E CA 1.908 58.301 56.400 -0.012 0.000 0.803 203 E CB -0.223 29.482 29.700 0.007 0.000 0.750 203 E HN 0.434 nan 8.360 nan 0.000 0.448 204 E N -0.409 119.827 120.200 0.059 0.000 2.097 204 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 204 E C 2.043 178.730 176.600 0.145 0.000 1.000 204 E CA 1.316 57.800 56.400 0.139 0.000 0.804 204 E CB -0.292 29.581 29.700 0.288 0.000 0.740 204 E HN 0.365 nan 8.360 nan 0.000 0.454 205 L N 0.820 121.996 121.223 -0.079 0.000 2.217 205 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 205 L C 2.089 178.870 176.870 -0.147 0.000 1.107 205 L CA 1.362 55.951 54.840 -0.419 0.000 0.783 205 L CB -0.482 40.894 42.059 -1.139 0.000 0.919 205 L HN 0.168 nan 8.230 nan 0.000 0.442 206 R N -0.514 119.929 120.500 -0.096 0.000 2.120 206 R HA -0.159 4.180 4.340 -0.002 0.000 0.234 206 R C 2.112 178.410 176.300 -0.003 0.000 1.123 206 R CA 1.101 57.172 56.100 -0.049 0.000 0.975 206 R CB 0.018 30.294 30.300 -0.040 0.000 0.866 206 R HN 0.533 nan 8.270 nan 0.000 0.446 207 Q N -0.558 119.238 119.800 -0.006 0.000 2.123 207 Q HA -0.095 4.244 4.340 -0.002 0.000 0.199 207 Q C 1.985 177.981 176.000 -0.006 0.000 0.966 207 Q CA 1.185 56.968 55.803 -0.033 0.000 0.845 207 Q CB -0.210 28.473 28.738 -0.091 0.000 0.907 207 Q HN 0.581 nan 8.270 nan 0.000 0.439 208 H N 0.231 119.346 119.070 0.075 0.000 2.267 208 H HA -0.108 4.447 4.556 -0.002 0.000 0.297 208 H C 2.140 177.647 175.328 0.298 0.000 1.080 208 H CA 1.081 57.253 56.048 0.206 0.000 1.278 208 H CB -0.041 29.789 29.762 0.113 0.000 1.365 208 H HN 0.108 nan 8.280 nan 0.000 0.489 209 L N 0.742 122.115 121.223 0.250 0.000 2.043 209 L HA -0.179 4.161 4.340 -0.002 0.000 0.212 209 L C 2.614 179.631 176.870 0.245 0.000 1.075 209 L CA 0.986 55.941 54.840 0.191 0.000 0.752 209 L CB -1.143 40.935 42.059 0.033 0.000 0.891 209 L HN 0.206 nan 8.230 nan 0.000 0.432 210 L N -0.833 120.480 121.223 0.151 0.000 2.187 210 L HA -0.175 4.164 4.340 -0.002 0.000 0.213 210 L C 2.408 179.331 176.870 0.088 0.000 1.100 210 L CA 1.508 56.403 54.840 0.091 0.000 0.765 210 L CB -0.600 41.480 42.059 0.036 0.000 0.904 210 L HN 0.089 nan 8.230 nan 0.000 0.437 211 R N -1.259 119.311 120.500 0.117 0.000 2.280 211 R HA -0.060 4.279 4.340 -0.002 0.000 0.207 211 R C 1.299 177.454 176.300 -0.241 0.000 1.043 211 R CA 0.818 56.849 56.100 -0.116 0.000 1.006 211 R CB -0.442 29.663 30.300 -0.326 0.000 0.885 211 R HN 0.531 nan 8.270 nan 0.000 0.467 212 W N -0.991 120.325 121.300 0.027 0.000 2.991 212 W HA 0.320 4.979 4.660 -0.002 0.000 0.391 212 W C 0.632 177.161 176.519 0.015 0.000 1.054 212 W CA 0.369 57.736 57.345 0.037 0.000 1.856 212 W CB 0.773 30.271 29.460 0.063 0.000 1.132 212 W HN 0.324 nan 8.180 nan 0.000 0.601 213 G N 1.220 110.118 108.800 0.164 0.000 2.956 213 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.210 213 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.210 213 G C 0.396 175.322 174.900 0.044 0.000 1.316 213 G CA -0.139 45.014 45.100 0.088 0.000 0.819 213 G HN 0.032 nan 8.290 nan 0.000 0.544 214 L N 1.979 123.214 121.223 0.019 0.000 2.640 214 L HA 0.332 4.671 4.340 -0.002 0.000 0.300 214 L C 0.696 177.556 176.870 -0.017 0.000 1.259 214 L CA 1.097 55.904 54.840 -0.057 0.000 0.879 214 L CB -0.481 41.534 42.059 -0.073 0.000 1.125 214 L HN 0.437 nan 8.230 nan 0.000 0.507 232 Y N 0.429 120.723 120.300 -0.011 0.000 2.352 232 Y HA 0.796 5.345 4.550 -0.001 0.000 0.339 232 Y C -0.524 175.379 175.900 0.006 0.000 0.992 232 Y CA -1.292 56.809 58.100 0.001 0.000 1.100 232 Y CB 2.040 40.493 38.460 -0.012 0.000 1.192 232 Y HN 0.481 nan 8.280 nan 0.000 0.458 233 E N 6.262 126.412 120.200 -0.084 0.000 2.129 233 E HA 0.442 4.791 4.350 -0.002 0.000 0.268 233 E C -1.240 175.156 176.600 -0.340 0.000 0.900 233 E CA -0.535 55.727 56.400 -0.230 0.000 0.755 233 E CB 1.368 31.016 29.700 -0.088 0.000 1.117 233 E HN 0.720 nan 8.360 nan 0.000 0.410 234 L N 2.871 123.829 121.223 -0.442 0.000 2.375 234 L HA 0.436 4.775 4.340 -0.002 0.000 0.268 234 L C 0.066 176.524 176.870 -0.686 0.000 1.058 234 L CA -0.791 53.859 54.840 -0.317 0.000 0.803 234 L CB 0.976 42.984 42.059 -0.085 0.000 1.212 234 L HN 0.526 nan 8.230 nan 0.000 0.451 235 H N 0.763 119.754 119.070 -0.131 0.000 2.380 235 H HA 0.190 4.745 4.556 -0.002 0.000 0.231 235 H C -2.154 172.770 175.328 -0.672 0.000 1.415 235 H CA -1.490 54.384 56.048 -0.289 0.000 1.433 235 H CB 1.042 30.720 29.762 -0.140 0.000 1.544 235 H HN 0.353 nan 8.280 nan 0.000 0.503 236 P HA -0.180 nan 4.420 nan 0.000 0.210 236 P C 1.509 178.295 177.300 -0.857 0.000 1.189 236 P CA 1.400 63.531 63.100 -1.615 0.000 0.920 236 P CB 0.176 31.254 31.700 -1.036 0.000 0.782 237 D N -0.057 120.077 120.400 -0.444 0.000 2.426 237 D HA -0.218 4.421 4.640 -0.002 0.000 0.218 237 D C 0.537 176.746 176.300 -0.152 0.000 0.978 237 D CA 1.298 55.160 54.000 -0.229 0.000 0.983 237 D CB -0.905 39.804 40.800 -0.152 0.000 0.862 237 D HN 0.267 nan 8.370 nan 0.000 0.498 238 K N -0.553 119.728 120.400 -0.198 0.000 2.896 238 K HA 0.112 4.431 4.320 -0.002 0.000 0.210 238 K C -0.765 175.930 176.600 0.159 0.000 1.116 238 K CA -0.588 55.685 56.287 -0.023 0.000 1.050 238 K CB 0.414 32.910 32.500 -0.007 0.000 0.812 238 K HN 0.032 nan 8.250 nan 0.000 0.462 239 W N 2.546 123.865 121.300 0.033 0.000 2.243 239 W HA 0.162 4.821 4.660 -0.002 0.000 0.331 239 W C 0.422 176.963 176.519 0.036 0.000 0.895 239 W CA -1.092 56.279 57.345 0.042 0.000 1.580 239 W CB -0.414 29.064 29.460 0.030 0.000 1.568 239 W HN 0.041 nan 8.180 nan 0.000 0.372 240 T N -2.007 112.690 114.554 0.238 0.000 2.852 240 T HA 0.542 4.891 4.350 -0.002 0.000 0.281 240 T C 0.756 175.536 174.700 0.133 0.000 0.993 240 T CA -0.744 61.448 62.100 0.154 0.000 0.933 240 T CB 0.799 69.732 68.868 0.109 0.000 1.187 240 T HN 0.081 nan 8.240 nan 0.000 0.559 241 V N -0.680 119.299 119.914 0.108 0.000 3.139 241 V HA 0.302 4.421 4.120 -0.002 0.000 0.307 241 V C 0.328 176.473 176.094 0.084 0.000 1.095 241 V CA -0.730 61.629 62.300 0.099 0.000 1.160 241 V CB 0.062 31.948 31.823 0.104 0.000 1.003 241 V HN 0.942 nan 8.190 nan 0.000 0.489 242 Q N 3.457 123.300 119.800 0.072 0.000 2.901 242 Q HA 0.454 4.793 4.340 -0.002 0.000 0.265 242 Q C -2.574 173.503 176.000 0.129 0.000 1.263 242 Q CA -1.803 54.042 55.803 0.071 0.000 1.088 242 Q CB 0.125 28.866 28.738 0.005 0.000 1.339 242 Q HN 0.749 nan 8.270 nan 0.000 0.546 243 P HA 0.015 nan 4.420 nan 0.000 0.263 243 P C -0.386 177.014 177.300 0.167 0.000 1.195 243 P CA 0.156 63.339 63.100 0.139 0.000 0.762 243 P CB 0.460 32.207 31.700 0.078 0.000 0.799 244 I N 2.891 123.604 120.570 0.239 0.000 2.741 244 I HA -0.045 4.124 4.170 -0.002 0.000 0.288 244 I C 0.453 176.662 176.117 0.153 0.000 1.192 244 I CA 0.517 61.967 61.300 0.250 0.000 1.426 244 I CB 0.224 38.438 38.000 0.356 0.000 1.367 244 I HN 0.050 nan 8.210 nan 0.000 0.563 245 V N 8.136 128.132 119.914 0.137 0.000 2.459 245 V HA 0.423 4.542 4.120 -0.002 0.000 0.295 245 V C 0.111 176.270 176.094 0.107 0.000 1.029 245 V CA -0.545 61.816 62.300 0.102 0.000 0.874 245 V CB 1.844 33.720 31.823 0.088 0.000 0.985 245 V HN 0.442 nan 8.190 nan 0.000 0.438 246 L N 6.414 127.698 121.223 0.102 0.000 2.344 246 L HA 0.607 4.946 4.340 -0.002 0.000 0.272 246 L C -2.249 174.708 176.870 0.145 0.000 1.035 246 L CA -1.808 53.110 54.840 0.131 0.000 0.807 246 L CB 1.462 43.592 42.059 0.118 0.000 1.237 246 L HN 0.457 nan 8.230 nan 0.000 0.442 247 P HA 0.245 nan 4.420 nan 0.000 0.279 247 P C -1.393 176.027 177.300 0.201 0.000 1.239 247 P CA -0.590 62.597 63.100 0.145 0.000 0.789 247 P CB 0.611 32.356 31.700 0.075 0.000 0.933 248 E N 2.353 122.611 120.200 0.096 0.000 2.222 248 E HA 0.681 5.030 4.350 -0.002 0.000 0.272 248 E C -0.522 176.050 176.600 -0.047 0.000 0.982 248 E CA -1.015 55.443 56.400 0.098 0.000 0.842 248 E CB 1.230 30.972 29.700 0.070 0.000 1.144 248 E HN 0.406 nan 8.360 nan 0.000 0.397 249 K N 0.017 120.372 120.400 -0.075 0.000 2.806 249 K HA 0.105 4.424 4.320 -0.002 0.000 0.293 249 K C -2.255 174.222 176.600 -0.206 0.000 1.135 249 K CA -0.983 55.167 56.287 -0.227 0.000 0.960 249 K CB 0.305 32.522 32.500 -0.472 0.000 1.374 249 K HN 0.484 nan 8.250 nan 0.000 0.400 250 D N 1.790 122.114 120.400 -0.126 0.000 2.295 250 D HA 0.467 5.106 4.640 -0.002 0.000 0.248 250 D C -0.458 175.776 176.300 -0.110 0.000 1.154 250 D CA 0.061 54.028 54.000 -0.056 0.000 0.857 250 D CB 1.586 42.377 40.800 -0.014 0.000 1.117 250 D HN 0.791 nan 8.370 nan 0.000 0.468 251 S N 1.551 117.217 115.700 -0.057 0.000 2.707 251 S HA -0.063 4.406 4.470 -0.002 0.000 0.857 251 S C -1.916 172.564 174.600 -0.200 0.000 0.803 251 S CA -0.792 57.371 58.200 -0.060 0.000 1.562 251 S CB -1.107 62.042 63.200 -0.085 0.000 1.125 251 S HN 0.560 nan 8.310 nan 0.000 0.230 252 W N 3.768 125.070 121.300 0.004 0.000 2.631 252 W HA 0.439 5.098 4.660 -0.002 0.000 0.321 252 W C 0.399 176.921 176.519 0.006 0.000 1.004 252 W CA -0.496 56.852 57.345 0.005 0.000 1.291 252 W CB 1.921 31.384 29.460 0.005 0.000 1.300 252 W HN 0.701 nan 8.180 nan 0.000 0.422 253 T N 1.218 115.903 114.554 0.218 0.000 2.828 253 T HA 0.081 4.430 4.350 -0.002 0.000 0.290 253 T C 1.211 176.012 174.700 0.167 0.000 1.019 253 T CA -0.163 62.024 62.100 0.145 0.000 1.031 253 T CB 1.171 70.086 68.868 0.078 0.000 1.001 253 T HN 0.226 nan 8.240 nan 0.000 0.531 254 V N 3.685 123.662 119.914 0.106 0.000 2.282 254 V HA -0.198 3.921 4.120 -0.002 0.000 0.249 254 V C 2.752 178.902 176.094 0.093 0.000 1.057 254 V CA 2.229 64.580 62.300 0.084 0.000 1.032 254 V CB -0.836 31.020 31.823 0.055 0.000 0.645 254 V HN 0.847 nan 8.190 nan 0.000 0.447 255 N N 0.456 119.209 118.700 0.089 0.000 2.069 255 N HA -0.211 4.529 4.740 -0.002 0.000 0.191 255 N C 1.544 177.131 175.510 0.129 0.000 1.031 255 N CA 2.145 55.248 53.050 0.087 0.000 0.852 255 N CB -0.325 38.200 38.487 0.063 0.000 1.018 255 N HN 0.510 nan 8.380 nan 0.000 0.423 256 D N 0.850 121.358 120.400 0.179 0.000 2.104 256 D HA -0.118 4.521 4.640 -0.002 0.000 0.194 256 D C 2.155 178.683 176.300 0.379 0.000 0.994 256 D CA 0.817 54.993 54.000 0.294 0.000 0.830 256 D CB -0.341 40.668 40.800 0.349 0.000 0.959 256 D HN 0.433 nan 8.370 nan 0.000 0.452 257 I N 0.907 121.654 120.570 0.295 0.000 2.179 257 I HA -0.270 3.899 4.170 -0.002 0.000 0.242 257 I C 2.562 178.715 176.117 0.059 0.000 1.088 257 I CA 0.977 62.325 61.300 0.080 0.000 1.357 257 I CB -0.375 37.621 38.000 -0.008 0.000 1.051 257 I HN -0.010 nan 8.210 nan 0.000 0.409 258 Q N 1.080 120.928 119.800 0.081 0.000 2.062 258 Q HA -0.277 4.063 4.340 -0.002 0.000 0.209 258 Q C 2.262 178.317 176.000 0.092 0.000 0.996 258 Q CA 1.864 57.709 55.803 0.070 0.000 0.859 258 Q CB -0.211 28.570 28.738 0.071 0.000 0.920 258 Q HN 0.524 nan 8.270 nan 0.000 0.415 259 K N 0.450 120.925 120.400 0.125 0.000 2.057 259 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 259 K C 2.127 178.820 176.600 0.154 0.000 1.049 259 K CA 0.742 57.120 56.287 0.151 0.000 0.931 259 K CB -0.249 32.342 32.500 0.153 0.000 0.714 259 K HN 0.217 nan 8.250 nan 0.000 0.440 260 L N 1.482 122.793 121.223 0.147 0.000 2.131 260 L HA -0.115 4.224 4.340 -0.002 0.000 0.210 260 L C 2.173 179.055 176.870 0.020 0.000 1.092 260 L CA 1.471 56.368 54.840 0.096 0.000 0.759 260 L CB -0.323 41.744 42.059 0.013 0.000 0.903 260 L HN 0.082 nan 8.230 nan 0.000 0.435 261 V N -0.642 119.274 119.914 0.003 0.000 2.788 261 V HA 0.049 4.168 4.120 -0.002 0.000 0.251 261 V C 2.353 178.438 176.094 -0.015 0.000 1.068 261 V CA 1.281 63.566 62.300 -0.025 0.000 1.090 261 V CB -0.254 31.548 31.823 -0.034 0.000 0.710 261 V HN 0.451 nan 8.190 nan 0.000 0.467 262 G N 0.274 109.101 108.800 0.046 0.000 2.433 262 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.216 262 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.216 262 G C 1.568 176.403 174.900 -0.108 0.000 1.186 262 G CA 1.142 46.289 45.100 0.079 0.000 0.779 262 G HN 0.559 nan 8.290 nan 0.000 0.543 263 K N -0.103 120.290 120.400 -0.012 0.000 2.026 263 K HA 0.063 4.382 4.320 -0.002 0.000 0.208 263 K C 2.559 179.105 176.600 -0.090 0.000 1.048 263 K CA 0.895 57.108 56.287 -0.124 0.000 0.929 263 K CB -0.321 32.255 32.500 0.127 0.000 0.713 263 K HN 0.319 nan 8.250 nan 0.000 0.439 264 L N 1.254 122.452 121.223 -0.043 0.000 2.012 264 L HA -0.255 4.084 4.340 -0.002 0.000 0.210 264 L C 2.616 179.426 176.870 -0.100 0.000 1.073 264 L CA 1.738 56.551 54.840 -0.046 0.000 0.748 264 L CB -0.783 41.244 42.059 -0.053 0.000 0.891 264 L HN 0.495 nan 8.230 nan 0.000 0.431 265 N N -0.282 118.340 118.700 -0.130 0.000 2.018 265 N HA -0.314 4.425 4.740 -0.002 0.000 0.196 265 N C 1.965 177.322 175.510 -0.254 0.000 1.043 265 N CA 2.312 55.261 53.050 -0.168 0.000 0.856 265 N CB -0.360 38.042 38.487 -0.140 0.000 1.042 265 N HN 0.434 nan 8.380 nan 0.000 0.423 266 W N 1.836 122.759 121.300 -0.627 0.000 2.350 266 W HA -0.115 4.544 4.660 -0.002 0.000 0.289 266 W C 2.369 178.624 176.519 -0.441 0.000 1.215 266 W CA 2.069 58.949 57.345 -0.774 0.000 1.236 266 W CB -0.389 28.076 29.460 -1.658 0.000 1.130 266 W HN 0.240 nan 8.180 nan 0.000 0.541 267 A N 0.685 123.311 122.820 -0.324 0.000 1.883 267 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 267 A C 1.706 179.039 177.584 -0.419 0.000 1.186 267 A CA 1.814 53.622 52.037 -0.382 0.000 0.624 267 A CB -1.585 17.438 19.000 0.039 0.000 0.822 267 A HN 0.353 nan 8.150 nan 0.000 0.444 268 S N -2.541 112.987 115.700 -0.287 0.000 2.596 268 S HA 0.405 4.874 4.470 -0.002 0.000 0.260 268 S C 0.505 174.848 174.600 -0.429 0.000 1.336 268 S CA 0.469 58.520 58.200 -0.248 0.000 0.993 268 S CB 1.263 64.363 63.200 -0.166 0.000 0.923 268 S HN 0.601 nan 8.310 nan 0.000 0.567 269 Q N -1.532 118.056 119.800 -0.354 0.000 6.762 269 Q HA -0.187 4.152 4.340 -0.002 0.000 0.320 269 Q C 0.871 176.647 176.000 -0.374 0.000 1.102 269 Q CA 1.224 56.766 55.803 -0.434 0.000 0.661 269 Q CB -1.441 26.862 28.738 -0.726 0.000 0.411 269 Q HN 0.868 nan 8.270 nan 0.000 0.957 270 I N -2.020 118.300 120.570 -0.417 0.000 4.338 270 I HA 0.142 4.311 4.170 -0.002 0.000 0.315 270 I C -0.119 175.763 176.117 -0.391 0.000 1.262 270 I CA 0.148 61.207 61.300 -0.403 0.000 1.298 270 I CB 0.840 38.533 38.000 -0.511 0.000 1.257 270 I HN 0.107 nan 8.210 nan 0.000 0.444 271 Y N 4.149 124.343 120.300 -0.178 0.000 2.650 271 Y HA 0.408 4.957 4.550 -0.002 0.000 0.343 271 Y C -2.100 173.744 175.900 -0.093 0.000 1.078 271 Y CA -2.707 55.325 58.100 -0.114 0.000 1.356 271 Y CB 0.154 38.544 38.460 -0.117 0.000 1.204 271 Y HN 0.056 nan 8.280 nan 0.000 0.508 272 P HA -0.088 nan 4.420 nan 0.000 0.247 272 P C 0.536 177.859 177.300 0.038 0.000 1.141 272 P CA 1.338 64.475 63.100 0.060 0.000 0.858 272 P CB -0.056 31.708 31.700 0.107 0.000 0.804 273 G N 3.428 112.228 108.800 0.001 0.000 2.303 273 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.260 273 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.260 273 G C -0.003 174.881 174.900 -0.026 0.000 1.106 273 G CA -0.804 44.287 45.100 -0.016 0.000 0.900 273 G HN 0.387 nan 8.290 nan 0.000 0.495 274 I N 0.082 120.634 120.570 -0.031 0.000 2.581 274 I HA 0.438 4.607 4.170 -0.002 0.000 0.288 274 I C 0.453 176.537 176.117 -0.056 0.000 1.047 274 I CA -0.251 61.023 61.300 -0.045 0.000 1.374 274 I CB 1.139 39.114 38.000 -0.043 0.000 1.423 274 I HN 0.077 nan 8.210 nan 0.000 0.549 275 K N 4.478 124.843 120.400 -0.059 0.000 2.318 275 K HA 0.503 4.822 4.320 -0.002 0.000 0.249 275 K C 0.161 176.721 176.600 -0.067 0.000 0.942 275 K CA -0.638 55.613 56.287 -0.060 0.000 0.808 275 K CB 2.837 35.304 32.500 -0.054 0.000 1.189 275 K HN 0.391 nan 8.250 nan 0.000 0.428 276 V N 1.138 121.012 119.914 -0.067 0.000 3.332 276 V HA 0.049 4.168 4.120 -0.002 0.000 0.263 276 V C 1.877 177.931 176.094 -0.067 0.000 1.562 276 V CA 0.587 62.844 62.300 -0.072 0.000 1.040 276 V CB 0.321 32.101 31.823 -0.072 0.000 0.857 276 V HN 0.806 nan 8.190 nan 0.000 0.428 277 R N 0.758 121.223 120.500 -0.058 0.000 2.222 277 R HA -0.263 4.076 4.340 -0.002 0.000 0.235 277 R C 2.367 178.634 176.300 -0.055 0.000 1.112 277 R CA 3.154 59.223 56.100 -0.051 0.000 0.897 277 R CB -0.535 29.738 30.300 -0.044 0.000 0.882 277 R HN 0.584 nan 8.270 nan 0.000 0.429 278 Q N -0.078 119.687 119.800 -0.058 0.000 1.967 278 Q HA -0.240 4.099 4.340 -0.002 0.000 0.210 278 Q C 2.046 177.998 176.000 -0.079 0.000 1.005 278 Q CA 1.526 57.291 55.803 -0.063 0.000 0.862 278 Q CB -0.949 27.750 28.738 -0.064 0.000 0.939 278 Q HN 0.348 nan 8.270 nan 0.000 0.417 279 L N 0.600 121.763 121.223 -0.099 0.000 2.034 279 L HA -0.269 4.070 4.340 -0.002 0.000 0.217 279 L C 2.608 179.414 176.870 -0.106 0.000 1.077 279 L CA 1.782 56.543 54.840 -0.132 0.000 0.769 279 L CB -1.339 40.634 42.059 -0.144 0.000 0.890 279 L HN 0.437 nan 8.230 nan 0.000 0.435 280 C N 0.192 119.444 119.300 -0.080 0.000 2.413 280 C HA -0.218 4.241 4.460 -0.002 0.000 0.278 280 C C 2.782 177.742 174.990 -0.050 0.000 1.224 280 C CA 1.220 60.202 59.018 -0.060 0.000 1.732 280 C CB -0.735 26.975 27.740 -0.049 0.000 2.050 280 C HN 0.544 nan 8.230 nan 0.000 0.463 281 K N 0.528 120.900 120.400 -0.046 0.000 2.148 281 K HA -0.280 4.039 4.320 -0.002 0.000 0.213 281 K C 1.631 178.210 176.600 -0.034 0.000 1.050 281 K CA 1.860 58.125 56.287 -0.036 0.000 0.932 281 K CB -0.738 31.740 32.500 -0.036 0.000 0.717 281 K HN 0.545 nan 8.250 nan 0.000 0.462 282 L N 0.818 122.013 121.223 -0.046 0.000 2.103 282 L HA -0.185 4.154 4.340 -0.002 0.000 0.215 282 L C 1.079 177.935 176.870 -0.023 0.000 1.080 282 L CA 1.026 55.841 54.840 -0.041 0.000 0.764 282 L CB -0.610 41.409 42.059 -0.066 0.000 0.890 282 L HN 0.152 nan 8.230 nan 0.000 0.435 283 L N 0.264 121.474 121.223 -0.022 0.000 2.262 283 L HA 0.473 4.812 4.340 -0.002 0.000 0.288 283 L C -0.258 176.607 176.870 -0.008 0.000 1.035 283 L CA -0.092 54.743 54.840 -0.009 0.000 0.820 283 L CB 1.055 43.111 42.059 -0.005 0.000 1.204 283 L HN 0.076 nan 8.230 nan 0.000 0.424 284 R N 2.099 122.597 120.500 -0.003 0.000 2.594 284 R HA 0.675 5.014 4.340 -0.002 0.000 0.265 284 R C -0.258 176.042 176.300 0.001 0.000 1.070 284 R CA -0.353 55.745 56.100 -0.003 0.000 0.909 284 R CB 2.275 32.571 30.300 -0.007 0.000 1.243 284 R HN 0.764 nan 8.270 nan 0.000 0.455 285 G N 0.531 109.332 108.800 0.002 0.000 2.587 285 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.212 285 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.212 285 G C -0.665 174.238 174.900 0.006 0.000 1.327 285 G CA -0.175 44.927 45.100 0.004 0.000 0.898 285 G HN 0.776 nan 8.290 nan 0.000 0.551 286 T N -0.754 113.805 114.554 0.007 0.000 3.150 286 T HA 0.624 4.973 4.350 -0.002 0.000 0.383 286 T C 0.051 174.758 174.700 0.011 0.000 1.313 286 T CA -0.248 61.858 62.100 0.010 0.000 1.235 286 T CB 0.470 69.343 68.868 0.009 0.000 1.088 286 T HN 0.701 nan 8.240 nan 0.000 0.556 287 K N 2.011 122.419 120.400 0.013 0.000 2.090 287 K HA 0.713 5.032 4.320 -0.002 0.000 0.250 287 K C 0.658 177.269 176.600 0.017 0.000 1.004 287 K CA -0.843 55.454 56.287 0.015 0.000 0.919 287 K CB 1.163 33.674 32.500 0.018 0.000 1.045 287 K HN 0.685 nan 8.250 nan 0.000 0.471 288 A N 1.525 124.355 122.820 0.017 0.000 2.483 288 A HA 0.057 4.376 4.320 -0.002 0.000 0.238 288 A C 1.383 178.982 177.584 0.024 0.000 1.070 288 A CA -0.124 51.924 52.037 0.018 0.000 0.770 288 A CB -0.082 18.927 19.000 0.016 0.000 1.008 288 A HN 0.765 nan 8.150 nan 0.000 0.497 289 L N 1.386 122.623 121.223 0.024 0.000 2.093 289 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 289 L C 2.384 179.274 176.870 0.034 0.000 1.085 289 L CA 1.805 56.663 54.840 0.031 0.000 0.755 289 L CB -0.455 41.621 42.059 0.028 0.000 0.904 289 L HN 0.958 nan 8.230 nan 0.000 0.435 290 T N -3.157 111.412 114.554 0.026 0.000 3.366 290 T HA 0.004 4.353 4.350 -0.002 0.000 0.249 290 T C 0.412 175.127 174.700 0.026 0.000 1.028 290 T CA -0.228 61.886 62.100 0.023 0.000 0.938 290 T CB -0.351 68.525 68.868 0.015 0.000 1.046 290 T HN 0.243 nan 8.240 nan 0.000 0.587 291 E N 1.706 121.926 120.200 0.033 0.000 2.109 291 E HA 0.397 4.746 4.350 -0.002 0.000 0.278 291 E C -0.385 176.244 176.600 0.048 0.000 0.954 291 E CA -0.709 55.712 56.400 0.033 0.000 0.779 291 E CB 1.185 30.903 29.700 0.029 0.000 1.093 291 E HN 0.143 nan 8.360 nan 0.000 0.401 292 V N 5.590 125.532 119.914 0.047 0.000 3.139 292 V HA 0.104 4.223 4.120 -0.002 0.000 0.307 292 V C 0.683 176.819 176.094 0.070 0.000 1.095 292 V CA 0.366 62.706 62.300 0.067 0.000 1.160 292 V CB 0.378 32.232 31.823 0.052 0.000 1.003 292 V HN 0.700 nan 8.190 nan 0.000 0.489 293 I N 1.198 121.826 120.570 0.097 0.000 2.827 293 I HA 0.691 4.860 4.170 -0.002 0.000 0.298 293 I C -2.594 173.576 176.117 0.089 0.000 1.235 293 I CA -1.955 59.389 61.300 0.075 0.000 1.021 293 I CB 2.490 40.522 38.000 0.054 0.000 1.259 293 I HN 0.484 nan 8.210 nan 0.000 0.427 294 P HA 0.338 nan 4.420 nan 0.000 0.300 294 P C -1.169 176.157 177.300 0.044 0.000 1.294 294 P CA -0.079 63.056 63.100 0.058 0.000 0.757 294 P CB 0.527 32.247 31.700 0.033 0.000 1.377 295 L N -1.820 119.419 121.223 0.027 0.000 2.434 295 L HA 0.417 4.756 4.340 -0.002 0.000 0.260 295 L C 0.160 177.020 176.870 -0.017 0.000 0.983 295 L CA -0.505 54.326 54.840 -0.014 0.000 0.820 295 L CB 1.719 43.766 42.059 -0.020 0.000 1.361 295 L HN 0.385 nan 8.230 nan 0.000 0.410 296 T N -2.971 111.561 114.554 -0.037 0.000 2.743 296 T HA 0.303 4.652 4.350 -0.002 0.000 0.293 296 T C 0.602 175.280 174.700 -0.036 0.000 0.945 296 T CA -0.456 61.625 62.100 -0.031 0.000 1.030 296 T CB 1.148 69.995 68.868 -0.035 0.000 0.912 296 T HN 0.667 nan 8.240 nan 0.000 0.483 297 E N 1.500 121.687 120.200 -0.022 0.000 2.515 297 E HA -0.052 4.297 4.350 -0.002 0.000 0.201 297 E C 1.103 177.687 176.600 -0.027 0.000 1.071 297 E CA 0.637 57.025 56.400 -0.019 0.000 0.880 297 E CB 0.007 29.703 29.700 -0.007 0.000 0.828 297 E HN 0.837 nan 8.360 nan 0.000 0.540 298 E N -0.941 119.239 120.200 -0.033 0.000 2.318 298 E HA 0.102 4.451 4.350 -0.002 0.000 0.193 298 E C 1.694 178.264 176.600 -0.050 0.000 0.998 298 E CA 0.746 57.124 56.400 -0.036 0.000 0.859 298 E CB -0.133 29.547 29.700 -0.033 0.000 0.812 298 E HN 0.285 nan 8.360 nan 0.000 0.492 299 A N 1.174 123.955 122.820 -0.064 0.000 1.898 299 A HA -0.168 4.151 4.320 -0.002 0.000 0.216 299 A C 1.870 179.397 177.584 -0.095 0.000 1.181 299 A CA 1.339 53.320 52.037 -0.093 0.000 0.620 299 A CB -0.363 18.563 19.000 -0.124 0.000 0.819 299 A HN 0.111 nan 8.150 nan 0.000 0.442 300 E N 0.164 120.320 120.200 -0.073 0.000 2.204 300 E HA -0.106 4.243 4.350 -0.002 0.000 0.195 300 E C 1.848 178.425 176.600 -0.037 0.000 0.990 300 E CA 0.827 57.198 56.400 -0.048 0.000 0.821 300 E CB -0.310 29.379 29.700 -0.018 0.000 0.750 300 E HN 0.691 nan 8.360 nan 0.000 0.477 301 L N 0.334 121.533 121.223 -0.039 0.000 2.005 301 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 301 L C 2.255 179.100 176.870 -0.041 0.000 1.072 301 L CA 1.312 56.131 54.840 -0.034 0.000 0.744 301 L CB -0.596 41.444 42.059 -0.032 0.000 0.895 301 L HN 0.134 nan 8.230 nan 0.000 0.433 302 E N 0.653 120.822 120.200 -0.052 0.000 2.007 302 E HA -0.252 4.097 4.350 -0.002 0.000 0.203 302 E C 2.245 178.811 176.600 -0.057 0.000 1.020 302 E CA 1.496 57.861 56.400 -0.058 0.000 0.845 302 E CB -0.372 29.286 29.700 -0.070 0.000 0.779 302 E HN 0.280 nan 8.360 nan 0.000 0.466 303 L N 0.477 121.660 121.223 -0.067 0.000 2.167 303 L HA -0.406 3.933 4.340 -0.002 0.000 0.241 303 L C 2.573 179.423 176.870 -0.032 0.000 1.123 303 L CA 1.973 56.782 54.840 -0.053 0.000 0.849 303 L CB -0.758 41.271 42.059 -0.050 0.000 0.947 303 L HN 0.281 nan 8.230 nan 0.000 0.449 304 A N -1.124 121.681 122.820 -0.025 0.000 1.883 304 A HA -0.244 4.075 4.320 -0.002 0.000 0.217 304 A C 2.105 179.670 177.584 -0.032 0.000 1.186 304 A CA 2.113 54.139 52.037 -0.018 0.000 0.624 304 A CB -0.572 18.421 19.000 -0.012 0.000 0.822 304 A HN 0.589 nan 8.150 nan 0.000 0.444 305 E N -0.204 119.972 120.200 -0.040 0.000 2.031 305 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 305 E C 1.927 178.486 176.600 -0.069 0.000 0.994 305 E CA 1.229 57.599 56.400 -0.050 0.000 0.800 305 E CB -0.308 29.363 29.700 -0.048 0.000 0.752 305 E HN 0.739 nan 8.360 nan 0.000 0.447 306 N N 0.573 119.231 118.700 -0.069 0.000 2.055 306 N HA -0.265 4.474 4.740 -0.002 0.000 0.200 306 N C 1.815 177.264 175.510 -0.102 0.000 1.037 306 N CA 1.819 54.817 53.050 -0.086 0.000 0.881 306 N CB -0.141 38.307 38.487 -0.065 0.000 1.075 306 N HN 0.059 nan 8.380 nan 0.000 0.470 307 R N 0.752 121.215 120.500 -0.062 0.000 2.143 307 R HA -0.261 4.078 4.340 -0.002 0.000 0.239 307 R C 2.221 178.476 176.300 -0.074 0.000 1.126 307 R CA 1.773 57.843 56.100 -0.049 0.000 0.927 307 R CB -0.733 29.558 30.300 -0.014 0.000 0.860 307 R HN 0.502 nan 8.270 nan 0.000 0.433 308 E N 0.795 120.958 120.200 -0.062 0.000 2.108 308 E HA -0.255 4.094 4.350 -0.002 0.000 0.203 308 E C 1.984 178.524 176.600 -0.100 0.000 1.022 308 E CA 1.884 58.246 56.400 -0.063 0.000 0.823 308 E CB -0.138 29.531 29.700 -0.051 0.000 0.744 308 E HN 0.376 nan 8.360 nan 0.000 0.456 309 I N 0.303 120.787 120.570 -0.142 0.000 2.193 309 I HA -0.236 3.933 4.170 -0.002 0.000 0.240 309 I C 2.069 177.958 176.117 -0.379 0.000 1.084 309 I CA 0.335 61.501 61.300 -0.223 0.000 1.365 309 I CB -0.272 37.584 38.000 -0.240 0.000 1.064 309 I HN 0.160 nan 8.210 nan 0.000 0.410 310 L N 1.558 122.537 121.223 -0.407 0.000 2.671 310 L HA -0.194 4.145 4.340 -0.002 0.000 0.236 310 L C 1.985 178.710 176.870 -0.241 0.000 1.178 310 L CA 1.645 56.201 54.840 -0.474 0.000 0.829 310 L CB -1.335 40.607 42.059 -0.195 0.000 0.956 310 L HN 0.475 nan 8.230 nan 0.000 0.455 311 K N -2.092 118.211 120.400 -0.162 0.000 2.387 311 K HA 0.197 4.516 4.320 -0.002 0.000 0.203 311 K C -0.142 176.445 176.600 -0.022 0.000 1.030 311 K CA -0.213 56.047 56.287 -0.045 0.000 1.099 311 K CB 0.775 33.261 32.500 -0.023 0.000 0.863 311 K HN 0.015 nan 8.250 nan 0.000 0.529 312 E N 2.562 122.723 120.200 -0.064 0.000 2.179 312 E HA 0.345 4.694 4.350 -0.002 0.000 0.275 312 E C -2.545 174.116 176.600 0.101 0.000 0.945 312 E CA -2.618 53.784 56.400 0.002 0.000 0.792 312 E CB 1.326 31.005 29.700 -0.034 0.000 1.125 312 E HN 0.002 nan 8.360 nan 0.000 0.397 313 P HA -0.108 nan 4.420 nan 0.000 0.261 313 P C -0.260 177.146 177.300 0.177 0.000 1.158 313 P CA 0.213 63.392 63.100 0.131 0.000 0.758 313 P CB 0.219 31.975 31.700 0.093 0.000 0.763 314 V N 3.649 123.672 119.914 0.182 0.000 2.644 314 V HA -0.128 3.991 4.120 -0.002 0.000 0.305 314 V C 0.962 177.118 176.094 0.103 0.000 1.053 314 V CA 0.406 62.798 62.300 0.154 0.000 1.186 314 V CB -0.767 31.055 31.823 -0.001 0.000 0.895 314 V HN 0.559 nan 8.190 nan 0.000 0.490 315 H N 3.670 122.759 119.070 0.032 0.000 2.819 315 H HA 0.479 5.034 4.556 -0.002 0.000 0.303 315 H C 0.962 176.262 175.328 -0.046 0.000 1.058 315 H CA 0.505 56.550 56.048 -0.005 0.000 1.471 315 H CB 0.493 30.272 29.762 0.027 0.000 1.480 315 H HN 0.945 nan 8.280 nan 0.000 0.517 316 G N 3.409 111.932 108.800 -0.462 0.000 2.176 316 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.232 316 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.232 316 G C -0.527 174.173 174.900 -0.334 0.000 0.986 316 G CA 0.106 44.963 45.100 -0.404 0.000 0.643 316 G HN 0.657 nan 8.290 nan 0.000 0.522 317 V N 0.655 120.279 119.914 -0.483 0.000 2.435 317 V HA 0.762 4.881 4.120 -0.002 0.000 0.290 317 V C -0.332 175.442 176.094 -0.533 0.000 1.030 317 V CA -0.694 61.408 62.300 -0.329 0.000 0.881 317 V CB 1.150 32.876 31.823 -0.161 0.000 0.983 317 V HN 0.262 nan 8.190 nan 0.000 0.445 318 Y N 2.363 122.689 120.300 0.043 0.000 2.470 318 Y HA 0.402 4.951 4.550 -0.002 0.000 0.341 318 Y C -0.338 175.619 175.900 0.096 0.000 1.021 318 Y CA -1.041 57.109 58.100 0.084 0.000 1.025 318 Y CB 1.629 40.117 38.460 0.046 0.000 1.266 318 Y HN 0.640 nan 8.280 nan 0.000 0.448 319 Y N 3.571 123.977 120.300 0.177 0.000 2.865 319 Y HA -0.013 4.536 4.550 -0.002 0.000 0.338 319 Y C -0.093 175.821 175.900 0.022 0.000 1.269 319 Y CA -0.005 58.110 58.100 0.025 0.000 1.585 319 Y CB 0.126 38.651 38.460 0.109 0.000 1.224 319 Y HN 0.559 nan 8.280 nan 0.000 0.554 320 D N 8.794 128.873 120.400 -0.534 0.000 2.441 320 D HA 0.313 4.952 4.640 -0.002 0.000 0.231 320 D C -2.282 173.452 176.300 -0.944 0.000 1.073 320 D CA -2.686 50.973 54.000 -0.567 0.000 0.850 320 D CB 1.810 42.454 40.800 -0.261 0.000 1.062 320 D HN 0.277 nan 8.370 nan 0.000 0.524 321 P HA -0.101 nan 4.420 nan 0.000 0.223 321 P C 0.961 178.082 177.300 -0.298 0.000 1.144 321 P CA 0.902 63.604 63.100 -0.662 0.000 0.783 321 P CB 0.189 31.744 31.700 -0.242 0.000 0.771 322 S N -2.767 112.774 115.700 -0.265 0.000 2.556 322 S HA 0.130 4.599 4.470 -0.002 0.000 0.216 322 S C 0.725 175.244 174.600 -0.134 0.000 0.970 322 S CA -0.171 57.938 58.200 -0.151 0.000 0.912 322 S CB -0.347 62.779 63.200 -0.123 0.000 0.790 322 S HN 0.004 nan 8.310 nan 0.000 0.504 323 K N 1.837 122.128 120.400 -0.182 0.000 2.203 323 K HA 0.390 4.709 4.320 -0.002 0.000 0.251 323 K C -1.080 175.453 176.600 -0.111 0.000 0.944 323 K CA -0.779 55.429 56.287 -0.132 0.000 0.829 323 K CB 0.842 33.263 32.500 -0.131 0.000 1.125 323 K HN 0.175 nan 8.250 nan 0.000 0.430 324 D N 1.651 121.999 120.400 -0.086 0.000 2.378 324 D HA 0.078 4.717 4.640 -0.002 0.000 0.238 324 D C 0.138 176.342 176.300 -0.159 0.000 1.180 324 D CA 0.281 54.224 54.000 -0.094 0.000 0.895 324 D CB 0.741 41.488 40.800 -0.088 0.000 1.192 324 D HN 0.200 nan 8.370 nan 0.000 0.438 325 L N 1.422 122.519 121.223 -0.210 0.000 2.322 325 L HA 0.480 4.819 4.340 -0.002 0.000 0.279 325 L C 0.060 176.681 176.870 -0.416 0.000 1.036 325 L CA -0.674 53.958 54.840 -0.348 0.000 0.807 325 L CB 1.191 43.005 42.059 -0.409 0.000 1.226 325 L HN 0.162 nan 8.230 nan 0.000 0.433 326 I N 1.925 122.143 120.570 -0.588 0.000 2.569 326 I HA 0.657 4.826 4.170 -0.002 0.000 0.296 326 I C -0.384 175.263 176.117 -0.785 0.000 1.028 326 I CA -0.330 60.553 61.300 -0.696 0.000 1.082 326 I CB 2.168 39.659 38.000 -0.849 0.000 1.264 326 I HN 0.623 nan 8.210 nan 0.000 0.429 327 A N 5.060 127.474 122.820 -0.677 0.000 2.356 327 A HA 0.744 5.063 4.320 -0.002 0.000 0.310 327 A C -0.921 176.517 177.584 -0.242 0.000 1.075 327 A CA -0.489 51.231 52.037 -0.529 0.000 0.746 327 A CB 1.098 19.569 19.000 -0.883 0.000 1.221 327 A HN 0.713 nan 8.150 nan 0.000 0.443 328 E N 1.009 121.183 120.200 -0.042 0.000 2.207 328 E HA 0.698 5.047 4.350 -0.002 0.000 0.270 328 E C -1.221 175.460 176.600 0.135 0.000 0.927 328 E CA -0.476 55.963 56.400 0.065 0.000 0.799 328 E CB 2.126 31.890 29.700 0.107 0.000 1.172 328 E HN 0.607 nan 8.360 nan 0.000 0.404 329 I N 2.527 123.189 120.570 0.154 0.000 2.534 329 I HA 0.207 4.376 4.170 -0.002 0.000 0.288 329 I C -1.106 175.139 176.117 0.213 0.000 1.077 329 I CA -0.875 60.561 61.300 0.227 0.000 1.051 329 I CB 1.916 40.056 38.000 0.233 0.000 1.234 329 I HN 0.355 nan 8.210 nan 0.000 0.425 330 Q N 4.800 124.721 119.800 0.202 0.000 2.282 330 Q HA 0.393 4.732 4.340 -0.002 0.000 0.260 330 Q C -0.499 175.560 176.000 0.098 0.000 0.964 330 Q CA -0.746 55.132 55.803 0.126 0.000 0.880 330 Q CB 2.130 30.899 28.738 0.051 0.000 1.286 330 Q HN 0.361 nan 8.270 nan 0.000 0.445 331 K N 1.710 122.064 120.400 -0.076 0.000 2.368 331 K HA 0.052 4.371 4.320 -0.002 0.000 0.282 331 K C -0.168 176.165 176.600 -0.446 0.000 1.035 331 K CA 0.125 56.054 56.287 -0.598 0.000 0.973 331 K CB 0.604 32.764 32.500 -0.566 0.000 0.957 331 K HN 0.547 nan 8.250 nan 0.000 0.474 332 Q N 2.538 122.002 119.800 -0.560 0.000 2.139 332 Q HA 0.154 4.493 4.340 -0.002 0.000 0.219 332 Q C 0.406 176.232 176.000 -0.291 0.000 0.805 332 Q CA 0.317 55.933 55.803 -0.312 0.000 1.024 332 Q CB 1.232 29.851 28.738 -0.199 0.000 1.163 332 Q HN 1.048 nan 8.270 nan 0.000 0.485 333 G N 1.946 110.521 108.800 -0.375 0.000 2.877 333 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.279 333 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.279 333 G C -0.326 174.456 174.900 -0.196 0.000 1.431 333 G CA -0.119 44.832 45.100 -0.248 0.000 0.883 333 G HN 0.324 nan 8.290 nan 0.000 0.547 334 Q N -1.777 117.952 119.800 -0.119 0.000 2.411 334 Q HA -0.009 4.330 4.340 -0.002 0.000 0.305 334 Q C 1.933 177.895 176.000 -0.063 0.000 1.273 334 Q CA 2.674 58.433 55.803 -0.074 0.000 0.895 334 Q CB -1.763 26.938 28.738 -0.062 0.000 1.198 334 Q HN 2.775 nan 8.270 nan 0.000 0.470 335 G N -1.575 107.194 108.800 -0.052 0.000 2.168 335 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.257 335 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.257 335 G C -0.086 174.858 174.900 0.073 0.000 0.997 335 G CA 0.525 45.657 45.100 0.053 0.000 0.708 335 G HN 0.435 nan 8.290 nan 0.000 0.520 336 Q N -1.580 118.132 119.800 -0.147 0.000 2.345 336 Q HA 0.670 5.009 4.340 -0.002 0.000 0.268 336 Q C -0.990 174.801 176.000 -0.348 0.000 1.054 336 Q CA -0.692 55.067 55.803 -0.073 0.000 0.835 336 Q CB 1.591 30.291 28.738 -0.063 0.000 1.339 336 Q HN 0.329 nan 8.270 nan 0.000 0.447 337 W N 0.577 121.937 121.300 0.100 0.000 3.129 337 W HA 0.349 5.008 4.660 -0.002 0.000 0.333 337 W C -0.407 176.211 176.519 0.165 0.000 1.141 337 W CA -0.518 56.913 57.345 0.144 0.000 1.224 337 W CB 1.698 31.288 29.460 0.216 0.000 1.393 337 W HN 0.497 nan 8.180 nan 0.000 0.499 338 T N -0.264 114.472 114.554 0.302 0.000 2.940 338 T HA 0.856 5.205 4.350 -0.002 0.000 0.288 338 T C -1.154 173.682 174.700 0.226 0.000 1.033 338 T CA -0.682 61.523 62.100 0.175 0.000 1.033 338 T CB 1.971 70.864 68.868 0.041 0.000 1.079 338 T HN 0.532 nan 8.240 nan 0.000 0.496 339 Y N -1.005 119.296 120.300 0.001 0.000 2.592 339 Y HA 0.732 5.281 4.550 -0.002 0.000 0.334 339 Y C -1.813 174.029 175.900 -0.097 0.000 1.136 339 Y CA -1.395 56.687 58.100 -0.030 0.000 1.042 339 Y CB 1.286 39.779 38.460 0.055 0.000 1.325 339 Y HN 0.627 nan 8.280 nan 0.000 0.457 340 Q N 3.168 123.012 119.800 0.072 0.000 2.347 340 Q HA 0.699 5.038 4.340 -0.002 0.000 0.271 340 Q C -1.402 174.677 176.000 0.132 0.000 1.064 340 Q CA -0.594 55.230 55.803 0.036 0.000 0.800 340 Q CB 3.178 31.883 28.738 -0.055 0.000 1.304 340 Q HN 0.768 nan 8.270 nan 0.000 0.438 341 I N 3.287 123.930 120.570 0.123 0.000 2.441 341 I HA 0.644 4.813 4.170 -0.002 0.000 0.295 341 I C -0.941 175.170 176.117 -0.010 0.000 0.994 341 I CA -1.021 60.249 61.300 -0.051 0.000 1.144 341 I CB 0.844 38.858 38.000 0.023 0.000 1.314 341 I HN 0.693 nan 8.210 nan 0.000 0.445 342 Y N 2.510 122.713 120.300 -0.162 0.000 2.677 342 Y HA 0.386 4.935 4.550 -0.002 0.000 0.334 342 Y C -0.497 175.299 175.900 -0.174 0.000 1.196 342 Y CA -0.920 57.088 58.100 -0.152 0.000 1.059 342 Y CB 1.024 39.418 38.460 -0.110 0.000 1.315 342 Y HN 0.457 nan 8.280 nan 0.000 0.455 343 Q N -0.035 119.821 119.800 0.093 0.000 2.402 343 Q HA 0.259 4.598 4.340 -0.002 0.000 0.231 343 Q C -0.671 175.439 176.000 0.184 0.000 0.888 343 Q CA 0.299 56.113 55.803 0.019 0.000 0.938 343 Q CB 1.075 29.773 28.738 -0.067 0.000 1.086 343 Q HN 0.543 nan 8.270 nan 0.000 0.543 344 E N 1.345 121.685 120.200 0.233 0.000 2.224 344 E HA 0.340 4.689 4.350 -0.002 0.000 0.265 344 E C -2.637 173.941 176.600 -0.037 0.000 0.878 344 E CA -2.307 54.161 56.400 0.113 0.000 0.759 344 E CB 1.890 31.612 29.700 0.036 0.000 1.164 344 E HN -0.091 nan 8.360 nan 0.000 0.414 345 P HA -0.069 nan 4.420 nan 0.000 0.264 345 P C -0.164 177.011 177.300 -0.208 0.000 1.179 345 P CA 0.413 63.247 63.100 -0.444 0.000 0.763 345 P CB 0.049 31.695 31.700 -0.089 0.000 0.806 346 F N -0.489 119.197 119.950 -0.441 0.000 2.987 346 F HA -0.278 4.248 4.527 -0.002 0.000 0.309 346 F C 0.710 176.348 175.800 -0.269 0.000 0.724 346 F CA 1.155 58.977 58.000 -0.297 0.000 1.079 346 F CB -1.831 37.004 39.000 -0.275 0.000 1.432 346 F HN 0.362 nan 8.300 nan 0.000 0.351 347 K N 1.001 121.329 120.400 -0.120 0.000 2.598 347 K HA 0.205 4.524 4.320 -0.002 0.000 0.226 347 K C -0.138 176.451 176.600 -0.018 0.000 1.156 347 K CA -0.538 55.707 56.287 -0.071 0.000 1.122 347 K CB 0.139 32.616 32.500 -0.038 0.000 1.739 347 K HN 0.038 nan 8.250 nan 0.000 0.472 348 N N 2.030 120.715 118.700 -0.025 0.000 2.440 348 N HA -0.043 4.696 4.740 -0.002 0.000 0.265 348 N C 0.792 176.348 175.510 0.077 0.000 1.239 348 N CA -0.041 53.049 53.050 0.066 0.000 0.909 348 N CB 0.724 39.248 38.487 0.061 0.000 1.066 348 N HN 0.195 nan 8.380 nan 0.000 0.474 349 L N 1.668 122.957 121.223 0.110 0.000 2.418 349 L HA 0.152 4.491 4.340 -0.002 0.000 0.218 349 L C 0.797 177.816 176.870 0.248 0.000 1.125 349 L CA 1.163 56.101 54.840 0.163 0.000 0.835 349 L CB -1.149 40.981 42.059 0.118 0.000 0.953 349 L HN 0.666 nan 8.230 nan 0.000 0.454 350 K N -1.318 119.203 120.400 0.202 0.000 2.740 350 K HA 0.337 4.656 4.320 -0.002 0.000 0.279 350 K C -1.232 175.429 176.600 0.102 0.000 1.038 350 K CA -0.113 56.290 56.287 0.194 0.000 0.887 350 K CB 0.953 33.638 32.500 0.310 0.000 1.411 350 K HN -0.067 nan 8.250 nan 0.000 0.381 351 T N -0.408 114.142 114.554 -0.007 0.000 2.868 351 T HA 0.906 5.255 4.350 -0.002 0.000 0.306 351 T C -0.236 174.213 174.700 -0.418 0.000 1.224 351 T CA -0.111 61.847 62.100 -0.237 0.000 1.012 351 T CB 1.910 70.721 68.868 -0.095 0.000 1.221 351 T HN 0.936 nan 8.240 nan 0.000 0.499 352 G N 0.753 109.016 108.800 -0.895 0.000 2.489 352 G HA2 0.671 4.630 3.960 -0.002 0.000 0.305 352 G HA3 0.671 4.630 3.960 -0.002 0.000 0.305 352 G C -2.046 172.544 174.900 -0.516 0.000 1.311 352 G CA -0.936 43.785 45.100 -0.631 0.000 0.813 352 G HN 1.021 nan 8.290 nan 0.000 0.480 353 K N -1.550 118.829 120.400 -0.034 0.000 2.444 353 K HA 0.771 5.090 4.320 -0.002 0.000 0.252 353 K C -1.879 174.958 176.600 0.395 0.000 0.993 353 K CA -1.112 55.292 56.287 0.196 0.000 0.847 353 K CB 2.794 35.368 32.500 0.123 0.000 1.340 353 K HN 0.693 nan 8.250 nan 0.000 0.446 354 Y N 0.367 120.848 120.300 0.302 0.000 2.425 354 Y HA 0.669 5.218 4.550 -0.002 0.000 0.344 354 Y C -1.811 174.236 175.900 0.246 0.000 0.969 354 Y CA -0.641 57.591 58.100 0.220 0.000 1.052 354 Y CB 2.294 40.837 38.460 0.138 0.000 1.215 354 Y HN 0.930 nan 8.280 nan 0.000 0.451 355 A N 6.436 128.852 122.820 -0.674 0.000 2.422 355 A HA 0.643 4.962 4.320 -0.002 0.000 0.302 355 A C -0.830 176.387 177.584 -0.610 0.000 1.041 355 A CA -1.050 50.735 52.037 -0.421 0.000 0.708 355 A CB 1.082 19.988 19.000 -0.156 0.000 1.257 355 A HN 1.024 nan 8.150 nan 0.000 0.414 362 T N 2.904 117.361 114.554 -0.161 0.000 3.031 362 T HA 0.278 4.627 4.350 -0.002 0.000 0.305 362 T C 0.257 174.892 174.700 -0.109 0.000 0.985 362 T CA -0.735 61.241 62.100 -0.207 0.000 1.008 362 T CB 1.567 70.328 68.868 -0.180 0.000 1.005 362 T HN 0.728 nan 8.240 nan 0.000 0.444 363 N N 1.414 120.027 118.700 -0.144 0.000 2.418 363 N HA 0.334 5.073 4.740 -0.002 0.000 0.283 363 N C 0.450 175.936 175.510 -0.040 0.000 1.267 363 N CA -0.589 52.406 53.050 -0.092 0.000 0.975 363 N CB 0.503 38.906 38.487 -0.140 0.000 1.167 363 N HN 0.167 nan 8.380 nan 0.000 0.581 364 D N -0.946 119.474 120.400 0.034 0.000 2.117 364 D HA -0.070 4.569 4.640 -0.002 0.000 0.198 364 D C 1.800 178.153 176.300 0.089 0.000 0.982 364 D CA 0.887 55.007 54.000 0.200 0.000 0.828 364 D CB -0.294 40.643 40.800 0.228 0.000 0.967 364 D HN 0.317 nan 8.370 nan 0.000 0.464 365 V N 0.846 120.754 119.914 -0.010 0.000 2.379 365 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 365 V C 2.392 178.379 176.094 -0.178 0.000 1.044 365 V CA 1.474 63.783 62.300 0.014 0.000 1.036 365 V CB -0.422 31.443 31.823 0.070 0.000 0.664 365 V HN 0.118 nan 8.190 nan 0.000 0.453 366 K N 0.413 120.497 120.400 -0.526 0.000 2.020 366 K HA -0.272 4.047 4.320 -0.002 0.000 0.212 366 K C 2.211 178.540 176.600 -0.452 0.000 1.050 366 K CA 2.040 57.756 56.287 -0.950 0.000 0.929 366 K CB -0.250 31.593 32.500 -1.095 0.000 0.714 366 K HN 0.530 nan 8.250 nan 0.000 0.443 367 Q N -0.011 119.608 119.800 -0.302 0.000 2.079 367 Q HA -0.132 4.207 4.340 -0.002 0.000 0.200 367 Q C 2.116 177.765 176.000 -0.585 0.000 0.974 367 Q CA 1.316 56.967 55.803 -0.254 0.000 0.840 367 Q CB -0.203 28.510 28.738 -0.043 0.000 0.898 367 Q HN 0.275 nan 8.270 nan 0.000 0.430 368 L N 0.626 121.427 121.223 -0.703 0.000 2.012 368 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 368 L C 2.036 178.713 176.870 -0.322 0.000 1.073 368 L CA 2.084 56.483 54.840 -0.735 0.000 0.748 368 L CB -0.955 40.839 42.059 -0.441 0.000 0.891 368 L HN 0.137 nan 8.230 nan 0.000 0.431 369 T N -0.347 114.193 114.554 -0.023 0.000 2.720 369 T HA -0.200 4.149 4.350 -0.002 0.000 0.268 369 T C 1.660 176.284 174.700 -0.127 0.000 1.037 369 T CA 1.827 64.034 62.100 0.177 0.000 1.144 369 T CB -0.280 68.740 68.868 0.254 0.000 0.864 369 T HN 0.522 nan 8.240 nan 0.000 0.444 370 E N 1.186 121.196 120.200 -0.316 0.000 2.051 370 E HA -0.048 4.301 4.350 -0.002 0.000 0.192 370 E C 2.649 178.793 176.600 -0.759 0.000 0.991 370 E CA 0.981 57.093 56.400 -0.479 0.000 0.799 370 E CB -0.271 29.180 29.700 -0.415 0.000 0.748 370 E HN 0.491 nan 8.360 nan 0.000 0.449 371 A N 1.272 123.485 122.820 -1.011 0.000 1.883 371 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 371 A C 2.576 179.847 177.584 -0.523 0.000 1.186 371 A CA 1.403 52.885 52.037 -0.924 0.000 0.624 371 A CB -0.905 17.678 19.000 -0.694 0.000 0.822 371 A HN 0.119 nan 8.150 nan 0.000 0.444 372 V N -0.173 119.468 119.914 -0.455 0.000 2.282 372 V HA -0.391 3.728 4.120 -0.002 0.000 0.249 372 V C 2.711 178.663 176.094 -0.237 0.000 1.057 372 V CA 2.560 64.554 62.300 -0.510 0.000 1.032 372 V CB -0.974 30.569 31.823 -0.467 0.000 0.645 372 V HN 0.669 nan 8.190 nan 0.000 0.447 373 Q N -0.359 119.317 119.800 -0.208 0.000 2.020 373 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 373 Q C 2.442 178.463 176.000 0.035 0.000 0.982 373 Q CA 2.037 57.804 55.803 -0.060 0.000 0.838 373 Q CB -0.323 28.180 28.738 -0.391 0.000 0.899 373 Q HN 0.617 nan 8.270 nan 0.000 0.423 374 K N 0.894 121.210 120.400 -0.140 0.000 2.044 374 K HA -0.224 4.095 4.320 -0.002 0.000 0.210 374 K C 1.917 178.442 176.600 -0.126 0.000 1.049 374 K CA 1.666 57.890 56.287 -0.104 0.000 0.927 374 K CB -0.261 32.127 32.500 -0.185 0.000 0.713 374 K HN 0.184 nan 8.250 nan 0.000 0.443 375 I N 1.127 121.578 120.570 -0.198 0.000 2.286 375 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 375 I C 2.227 178.317 176.117 -0.045 0.000 1.115 375 I CA 1.514 62.681 61.300 -0.221 0.000 1.392 375 I CB -0.333 37.515 38.000 -0.254 0.000 1.065 375 I HN 0.296 nan 8.210 nan 0.000 0.418 376 T N -0.579 114.027 114.554 0.085 0.000 2.708 376 T HA -0.232 4.117 4.350 -0.002 0.000 0.266 376 T C 2.020 176.628 174.700 -0.154 0.000 1.037 376 T CA 2.178 64.252 62.100 -0.043 0.000 1.146 376 T CB -0.530 68.211 68.868 -0.212 0.000 0.865 376 T HN 0.524 nan 8.240 nan 0.000 0.435 377 T N 0.998 115.562 114.554 0.017 0.000 2.904 377 T HA -0.043 4.306 4.350 -0.002 0.000 0.267 377 T C 1.749 176.454 174.700 0.009 0.000 1.059 377 T CA 1.239 63.403 62.100 0.106 0.000 1.137 377 T CB -0.288 68.815 68.868 0.392 0.000 0.879 377 T HN 0.479 nan 8.240 nan 0.000 0.467 378 E N 0.811 120.957 120.200 -0.090 0.000 2.077 378 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 378 E C 2.435 178.935 176.600 -0.167 0.000 0.989 378 E CA 1.301 57.582 56.400 -0.199 0.000 0.800 378 E CB -0.294 29.077 29.700 -0.548 0.000 0.746 378 E HN 0.574 nan 8.360 nan 0.000 0.452 379 S N 0.533 116.153 115.700 -0.132 0.000 2.399 379 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 379 S C 1.978 176.484 174.600 -0.157 0.000 1.022 379 S CA 0.773 58.957 58.200 -0.026 0.000 0.983 379 S CB -0.169 63.071 63.200 0.067 0.000 0.803 379 S HN 0.169 nan 8.310 nan 0.000 0.480 380 I N 0.704 121.103 120.570 -0.284 0.000 2.252 380 I HA -0.105 4.064 4.170 -0.002 0.000 0.245 380 I C 2.313 178.244 176.117 -0.310 0.000 1.102 380 I CA 0.818 61.849 61.300 -0.448 0.000 1.385 380 I CB -0.234 37.368 38.000 -0.664 0.000 1.064 380 I HN 0.194 nan 8.210 nan 0.000 0.414 381 V N 0.791 120.557 119.914 -0.247 0.000 2.307 381 V HA -0.270 3.849 4.120 -0.002 0.000 0.245 381 V C 2.240 178.268 176.094 -0.111 0.000 1.045 381 V CA 1.920 64.127 62.300 -0.155 0.000 1.024 381 V CB -0.282 31.535 31.823 -0.010 0.000 0.651 381 V HN 0.278 nan 8.190 nan 0.000 0.449 382 I N -1.457 118.910 120.570 -0.338 0.000 2.133 382 I HA -0.220 3.949 4.170 -0.002 0.000 0.238 382 I C 2.161 177.816 176.117 -0.769 0.000 1.074 382 I CA 1.859 62.747 61.300 -0.688 0.000 1.342 382 I CB -0.273 36.860 38.000 -1.444 0.000 1.053 382 I HN 0.371 nan 8.210 nan 0.000 0.404 383 W N -0.333 120.679 121.300 -0.481 0.000 2.993 383 W HA 0.379 5.038 4.660 -0.002 0.000 0.290 383 W C 1.513 177.401 176.519 -1.052 0.000 1.203 383 W CA 0.729 57.565 57.345 -0.849 0.000 1.582 383 W CB -0.564 28.358 29.460 -0.897 0.000 1.033 383 W HN 0.322 nan 8.180 nan 0.000 0.594 384 G N 2.468 110.906 108.800 -0.603 0.000 2.160 384 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.251 384 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.251 384 G C 0.152 175.018 174.900 -0.056 0.000 1.008 384 G CA 0.961 45.906 45.100 -0.258 0.000 0.724 384 G HN 0.327 nan 8.290 nan 0.000 0.514 385 K N -0.971 119.362 120.400 -0.111 0.000 2.536 385 K HA 0.721 5.040 4.320 -0.002 0.000 0.269 385 K C -0.142 176.386 176.600 -0.121 0.000 0.965 385 K CA -0.203 56.076 56.287 -0.014 0.000 0.860 385 K CB 1.382 33.953 32.500 0.119 0.000 1.423 385 K HN 0.515 nan 8.250 nan 0.000 0.438 386 T N -0.536 113.954 114.554 -0.106 0.000 2.922 386 T HA 0.538 4.887 4.350 -0.002 0.000 0.285 386 T C -2.296 172.320 174.700 -0.141 0.000 1.005 386 T CA -1.556 60.444 62.100 -0.168 0.000 1.061 386 T CB 1.111 69.864 68.868 -0.192 0.000 1.007 386 T HN 0.477 nan 8.240 nan 0.000 0.502 387 P HA 0.358 nan 4.420 nan 0.000 0.282 387 P C -1.036 176.058 177.300 -0.344 0.000 1.259 387 P CA -0.856 62.017 63.100 -0.378 0.000 0.826 387 P CB 0.744 32.058 31.700 -0.642 0.000 1.064 388 K N 1.894 122.106 120.400 -0.313 0.000 2.276 388 K HA 0.316 4.635 4.320 -0.002 0.000 0.285 388 K C -1.134 175.303 176.600 -0.271 0.000 1.062 388 K CA -0.215 55.956 56.287 -0.194 0.000 0.918 388 K CB -0.238 32.175 32.500 -0.145 0.000 1.055 388 K HN 0.178 nan 8.250 nan 0.000 0.477 389 F N 3.332 123.213 119.950 -0.114 0.000 2.394 389 F HA 0.300 4.826 4.527 -0.001 0.000 0.340 389 F C 0.334 176.029 175.800 -0.174 0.000 1.105 389 F CA -0.375 57.546 58.000 -0.131 0.000 1.124 389 F CB 1.517 40.460 39.000 -0.095 0.000 1.145 389 F HN 0.350 nan 8.300 nan 0.000 0.505 390 K N 4.898 125.305 120.400 0.011 0.000 2.347 390 K HA 0.417 4.736 4.320 -0.002 0.000 0.262 390 K C -1.069 175.487 176.600 -0.072 0.000 1.052 390 K CA -0.219 56.035 56.287 -0.056 0.000 0.946 390 K CB 0.765 33.255 32.500 -0.017 0.000 1.220 390 K HN 0.481 nan 8.250 nan 0.000 0.450 391 L N 5.202 126.284 121.223 -0.236 0.000 2.276 391 L HA 0.300 4.639 4.340 -0.002 0.000 0.286 391 L C -1.827 175.010 176.870 -0.055 0.000 1.061 391 L CA -2.044 52.639 54.840 -0.261 0.000 0.807 391 L CB 0.936 42.599 42.059 -0.660 0.000 1.177 391 L HN 0.349 nan 8.230 nan 0.000 0.429 392 P HA 0.250 nan 4.420 nan 0.000 0.225 392 P C -0.542 176.836 177.300 0.130 0.000 1.813 392 P CA 0.382 63.542 63.100 0.099 0.000 1.013 392 P CB 0.343 32.126 31.700 0.138 0.000 1.961 393 I N -0.928 119.733 120.570 0.152 0.000 2.947 393 I HA 0.202 4.371 4.170 -0.002 0.000 0.301 393 I C -1.442 174.773 176.117 0.163 0.000 1.453 393 I CA -1.015 60.387 61.300 0.170 0.000 0.984 393 I CB 2.899 41.012 38.000 0.189 0.000 1.333 393 I HN -0.128 nan 8.210 nan 0.000 0.475 394 Q N 5.207 125.059 119.800 0.088 0.000 2.279 394 Q HA 0.176 4.515 4.340 -0.002 0.000 0.256 394 Q C 0.646 176.529 176.000 -0.195 0.000 0.937 394 Q CA -0.143 55.649 55.803 -0.019 0.000 0.933 394 Q CB 1.649 30.401 28.738 0.023 0.000 1.189 394 Q HN 0.691 nan 8.270 nan 0.000 0.417 395 K N 3.083 123.132 120.400 -0.585 0.000 2.090 395 K HA -0.319 4.000 4.320 -0.002 0.000 0.218 395 K C 1.151 177.553 176.600 -0.330 0.000 1.055 395 K CA 2.624 58.302 56.287 -1.016 0.000 0.941 395 K CB 0.211 32.297 32.500 -0.690 0.000 0.722 395 K HN 0.616 nan 8.250 nan 0.000 0.458 396 E N -0.679 119.450 120.200 -0.118 0.000 2.106 396 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 396 E C 1.949 178.593 176.600 0.074 0.000 0.984 396 E CA 1.721 58.128 56.400 0.012 0.000 0.806 396 E CB -0.188 29.537 29.700 0.040 0.000 0.750 396 E HN 0.377 nan 8.360 nan 0.000 0.458 397 T N 0.381 115.010 114.554 0.125 0.000 2.737 397 T HA -0.163 4.186 4.350 -0.002 0.000 0.265 397 T C 1.376 176.277 174.700 0.335 0.000 1.038 397 T CA 1.065 63.340 62.100 0.291 0.000 1.144 397 T CB -0.459 68.572 68.868 0.270 0.000 0.866 397 T HN 0.409 nan 8.240 nan 0.000 0.434 398 W N 2.070 123.393 121.300 0.039 0.000 2.335 398 W HA -0.175 4.484 4.660 -0.001 0.000 0.311 398 W C 1.917 178.487 176.519 0.085 0.000 1.213 398 W CA 1.525 58.881 57.345 0.019 0.000 1.274 398 W CB -0.221 29.182 29.460 -0.095 0.000 1.148 398 W HN 0.344 nan 8.180 nan 0.000 0.498 399 E N -0.599 119.612 120.200 0.019 0.000 2.106 399 E HA -0.225 4.124 4.350 -0.002 0.000 0.192 399 E C 2.283 178.802 176.600 -0.134 0.000 0.984 399 E CA 2.268 58.638 56.400 -0.050 0.000 0.806 399 E CB -0.347 29.366 29.700 0.022 0.000 0.750 399 E HN 0.209 nan 8.360 nan 0.000 0.458 400 T N -2.074 112.380 114.554 -0.167 0.000 2.951 400 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 400 T C 1.207 175.477 174.700 -0.717 0.000 1.073 400 T CA 0.932 62.766 62.100 -0.443 0.000 1.134 400 T CB -0.123 68.459 68.868 -0.476 0.000 0.884 400 T HN 0.311 nan 8.240 nan 0.000 0.479 401 W N -0.045 121.129 121.300 -0.211 0.000 2.842 401 W HA 0.339 4.998 4.660 -0.002 0.000 0.267 401 W C 2.146 178.417 176.519 -0.413 0.000 1.219 401 W CA -0.703 56.498 57.345 -0.240 0.000 1.458 401 W CB -0.138 29.301 29.460 -0.035 0.000 1.006 401 W HN 0.306 nan 8.180 nan 0.000 0.603 402 W N 1.412 122.330 121.300 -0.637 0.000 2.350 402 W HA -0.175 4.485 4.660 -0.001 0.000 0.289 402 W C 1.454 177.727 176.519 -0.409 0.000 1.215 402 W CA 2.158 59.019 57.345 -0.808 0.000 1.236 402 W CB -2.051 26.335 29.460 -1.790 0.000 1.130 402 W HN -0.069 nan 8.180 nan 0.000 0.541 403 T N -1.000 112.701 114.554 -1.421 0.000 3.035 403 T HA -0.140 4.209 4.350 -0.002 0.000 0.268 403 T C 1.406 175.774 174.700 -0.554 0.000 1.109 403 T CA 1.275 62.674 62.100 -1.167 0.000 1.119 403 T CB -0.444 67.592 68.868 -1.387 0.000 0.900 403 T HN 0.062 nan 8.240 nan 0.000 0.503 404 E N 0.805 120.659 120.200 -0.576 0.000 2.267 404 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 404 E C 0.837 176.983 176.600 -0.756 0.000 0.998 404 E CA 1.173 57.181 56.400 -0.654 0.000 0.830 404 E CB -0.183 29.030 29.700 -0.812 0.000 0.751 404 E HN 0.801 nan 8.360 nan 0.000 0.491 405 Y N -2.542 117.731 120.300 -0.045 0.000 2.441 405 Y HA 0.142 4.691 4.550 -0.001 0.000 0.266 405 Y C 0.917 176.815 175.900 -0.002 0.000 1.093 405 Y CA -1.168 56.915 58.100 -0.028 0.000 1.246 405 Y CB -0.182 38.262 38.460 -0.027 0.000 1.262 405 Y HN 0.008 nan 8.280 nan 0.000 0.518 406 W N 4.274 125.548 121.300 -0.043 0.000 2.314 406 W HA -0.030 4.629 4.660 -0.002 0.000 0.339 406 W C 0.256 176.720 176.519 -0.093 0.000 1.293 406 W CA 1.386 58.717 57.345 -0.024 0.000 1.288 406 W CB 0.768 30.226 29.460 -0.003 0.000 1.186 406 W HN 0.336 nan 8.180 nan 0.000 0.566 407 Q N 3.042 122.527 119.800 -0.525 0.000 2.126 407 Q HA 0.176 4.515 4.340 -0.002 0.000 0.233 407 Q C 0.453 176.177 176.000 -0.460 0.000 0.788 407 Q CA -0.187 55.400 55.803 -0.361 0.000 0.968 407 Q CB 1.154 29.699 28.738 -0.322 0.000 1.163 407 Q HN 0.407 nan 8.270 nan 0.000 0.471 408 A N 0.958 123.258 122.820 -0.867 0.000 2.272 408 A HA 0.317 4.636 4.320 -0.002 0.000 0.275 408 A C 1.087 178.434 177.584 -0.395 0.000 1.096 408 A CA 0.210 51.711 52.037 -0.894 0.000 0.822 408 A CB 0.375 18.182 19.000 -1.989 0.000 1.088 408 A HN 0.214 nan 8.150 nan 0.000 0.495 409 T N -2.511 111.779 114.554 -0.441 0.000 3.069 409 T HA 0.182 4.531 4.350 -0.002 0.000 0.252 409 T C 0.400 175.178 174.700 0.129 0.000 1.053 409 T CA -0.143 61.925 62.100 -0.053 0.000 0.964 409 T CB -0.313 68.557 68.868 0.003 0.000 1.005 409 T HN 0.682 nan 8.240 nan 0.000 0.532 410 W N 0.856 122.394 121.300 0.398 0.000 2.594 410 W HA 0.774 5.434 4.660 -0.001 0.000 0.365 410 W C -1.135 175.681 176.519 0.495 0.000 1.196 410 W CA -1.802 55.769 57.345 0.377 0.000 1.258 410 W CB 0.622 30.292 29.460 0.350 0.000 1.405 410 W HN -0.105 nan 8.180 nan 0.000 0.640 411 I N 2.457 123.482 120.570 0.758 0.000 2.500 411 I HA 0.218 4.387 4.170 -0.002 0.000 0.286 411 I C -2.163 174.053 176.117 0.165 0.000 1.063 411 I CA -2.275 59.277 61.300 0.419 0.000 1.062 411 I CB 2.018 39.968 38.000 -0.083 0.000 1.223 411 I HN -0.033 nan 8.210 nan 0.000 0.435 412 P HA 0.196 nan 4.420 nan 0.000 0.274 412 P C -0.752 176.358 177.300 -0.315 0.000 1.256 412 P CA -0.323 62.805 63.100 0.048 0.000 0.795 412 P CB 0.778 32.681 31.700 0.338 0.000 1.038 413 E N 0.191 120.267 120.200 -0.206 0.000 2.373 413 E HA 0.287 4.637 4.350 -0.002 0.000 0.263 413 E C -0.609 175.892 176.600 -0.165 0.000 1.073 413 E CA 0.095 56.291 56.400 -0.341 0.000 0.894 413 E CB 0.356 29.962 29.700 -0.157 0.000 1.008 413 E HN 0.486 nan 8.360 nan 0.000 0.420 414 W N 0.016 121.240 121.300 -0.127 0.000 3.213 414 W HA 0.522 5.181 4.660 -0.002 0.000 0.318 414 W C -0.851 175.395 176.519 -0.455 0.000 1.248 414 W CA -0.934 56.228 57.345 -0.304 0.000 1.187 414 W CB 0.265 29.418 29.460 -0.512 0.000 1.403 414 W HN 0.341 nan 8.180 nan 0.000 0.556 415 E N 0.551 120.584 120.200 -0.278 0.000 2.370 415 E HA 0.743 5.092 4.350 -0.002 0.000 0.259 415 E C -1.462 174.598 176.600 -0.900 0.000 0.947 415 E CA -1.190 54.986 56.400 -0.373 0.000 0.809 415 E CB 2.121 31.758 29.700 -0.105 0.000 1.300 415 E HN 0.265 nan 8.360 nan 0.000 0.419 416 F N 0.449 120.418 119.950 0.032 0.000 2.546 416 F HA 0.585 5.111 4.527 -0.001 0.000 0.320 416 F C -0.145 175.666 175.800 0.018 0.000 1.076 416 F CA -0.903 57.089 58.000 -0.013 0.000 0.928 416 F CB 1.764 40.758 39.000 -0.011 0.000 1.189 416 F HN 0.206 nan 8.300 nan 0.000 0.465 417 V N -0.871 119.134 119.914 0.153 0.000 3.206 417 V HA 0.612 4.731 4.120 -0.002 0.000 0.305 417 V C -1.566 174.585 176.094 0.095 0.000 1.257 417 V CA -1.028 61.334 62.300 0.104 0.000 1.057 417 V CB 2.329 34.191 31.823 0.065 0.000 1.075 417 V HN 0.705 nan 8.190 nan 0.000 0.443 418 N N 1.265 120.010 118.700 0.075 0.000 2.444 418 N HA 0.396 5.135 4.740 -0.002 0.000 0.262 418 N C -0.383 175.153 175.510 0.042 0.000 0.974 418 N CA -0.305 52.779 53.050 0.057 0.000 0.933 418 N CB 1.747 40.264 38.487 0.050 0.000 1.137 418 N HN 0.901 nan 8.380 nan 0.000 0.498 419 T N 3.336 117.909 114.554 0.032 0.000 2.871 419 T HA 0.091 4.440 4.350 -0.002 0.000 0.296 419 T C -2.024 172.668 174.700 -0.015 0.000 0.998 419 T CA -0.414 61.694 62.100 0.013 0.000 1.162 419 T CB 0.058 68.925 68.868 -0.001 0.000 0.947 419 T HN 0.234 nan 8.240 nan 0.000 0.536 420 P HA 0.072 nan 4.420 nan 0.000 0.265 420 P C -1.512 175.699 177.300 -0.149 0.000 1.187 420 P CA -1.293 61.772 63.100 -0.059 0.000 0.766 420 P CB 0.197 31.879 31.700 -0.030 0.000 0.820 421 P HA -0.135 nan 4.420 nan 0.000 0.216 421 P C 1.161 178.224 177.300 -0.394 0.000 1.150 421 P CA 1.554 64.524 63.100 -0.218 0.000 0.837 421 P CB 0.096 31.694 31.700 -0.171 0.000 0.786 422 L N -0.885 119.968 121.223 -0.617 0.000 2.068 422 L HA -0.071 4.268 4.340 -0.002 0.000 0.204 422 L C 2.749 178.733 176.870 -1.477 0.000 1.076 422 L CA 0.806 54.863 54.840 -1.304 0.000 0.753 422 L CB -1.449 39.524 42.059 -1.810 0.000 0.910 422 L HN -0.232 nan 8.230 nan 0.000 0.439 423 V N 0.788 120.166 119.914 -0.894 0.000 2.311 423 V HA -0.436 3.683 4.120 -0.002 0.000 0.256 423 V C 2.635 178.574 176.094 -0.260 0.000 1.077 423 V CA 2.524 64.594 62.300 -0.383 0.000 1.067 423 V CB -0.859 30.940 31.823 -0.040 0.000 0.659 423 V HN 0.503 nan 8.190 nan 0.000 0.451 424 K N 0.399 120.637 120.400 -0.270 0.000 2.032 424 K HA -0.204 4.115 4.320 -0.002 0.000 0.209 424 K C 2.098 178.601 176.600 -0.161 0.000 1.048 424 K CA 2.259 58.452 56.287 -0.157 0.000 0.927 424 K CB -0.224 32.176 32.500 -0.166 0.000 0.712 424 K HN 0.674 nan 8.250 nan 0.000 0.441 425 L N -2.478 118.566 121.223 -0.298 0.000 2.162 425 L HA 0.072 4.412 4.340 -0.002 0.000 0.205 425 L C 1.741 178.538 176.870 -0.122 0.000 1.086 425 L CA 0.153 54.875 54.840 -0.197 0.000 0.778 425 L CB -0.824 41.113 42.059 -0.204 0.000 0.928 425 L HN 0.104 nan 8.230 nan 0.000 0.446 426 W N 0.283 121.339 121.300 -0.407 0.000 2.632 426 W HA -0.073 4.586 4.660 -0.001 0.000 0.248 426 W C 1.220 177.251 176.519 -0.814 0.000 1.259 426 W CA 0.378 57.284 57.345 -0.732 0.000 1.288 426 W CB -0.964 27.599 29.460 -1.495 0.000 1.136 426 W HN 0.296 nan 8.180 nan 0.000 0.640 427 Y N -0.953 119.299 120.300 -0.081 0.000 2.527 427 Y HA 0.171 4.720 4.550 -0.002 0.000 0.247 427 Y C 1.593 177.499 175.900 0.010 0.000 1.138 427 Y CA -0.757 57.340 58.100 -0.005 0.000 1.228 427 Y CB -0.528 37.925 38.460 -0.011 0.000 1.252 427 Y HN -0.257 nan 8.280 nan 0.000 0.531 428 Q N 0.000 119.858 119.800 0.097 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.840 55.803 0.061 0.000 1.022 428 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481