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 2vig_1_C DATA FIRST_RESID 34 DATA SEQUENCE LPETHQMLLQ TCRDFAEKEL FPIAAQVDKE HLFPAAQVKK MGGLGLLAMD DATA SEQUENCE VPEELGGAGL DYLAYAIAME EISRGCASTG VIMSVNNSLY LGPILKFGSK DATA SEQUENCE EQKQAWVTPF TSGDKIGCFA LSEPGNGSDA GAASTTARAE GDSWVLNGTK DATA SEQUENCE AWITNAWEAS AAVVFASTDX XXXXXSISAF LVPMPTPGLT LGKKEDKLGI DATA SEQUENCE RGSSTANLIF EDCRIPKDSI LGEPGMGFKI AMQTLDMGRI GIASQALGIA DATA SEQUENCE QTALDCAVNY AENRMAFGAP LTKLQVIQFK LADMALALES ARLLTWRAAM DATA SEQUENCE LKDNKKPFIK EAAMAKLAAS EAATAISHQA IQILGGMGYV TEMPAERHYR DATA SEQUENCE DARITEIYEG TSEIQRLVIA GHLLRSYRSA ENLYF 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.835 176.870 -0.058 0.000 1.165 34 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 34 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 35 P HA 0.285 nan 4.420 nan 0.000 0.271 35 P C 0.657 177.973 177.300 0.027 0.000 1.233 35 P CA 0.181 63.251 63.100 -0.050 0.000 0.789 35 P CB 0.584 32.228 31.700 -0.093 0.000 0.951 36 E N 0.126 120.345 120.200 0.031 0.000 2.038 36 E HA -0.221 4.125 4.350 -0.006 0.000 0.195 36 E C 1.767 178.396 176.600 0.049 0.000 1.000 36 E CA 2.373 58.794 56.400 0.035 0.000 0.803 36 E CB -2.041 27.672 29.700 0.022 0.000 0.750 36 E HN 0.768 nan 8.360 nan 0.000 0.448 37 T N -0.957 113.637 114.554 0.067 0.000 2.624 37 T HA -0.297 4.049 4.350 -0.006 0.000 0.268 37 T C 1.975 176.680 174.700 0.007 0.000 1.041 37 T CA 1.881 64.005 62.100 0.040 0.000 1.159 37 T CB -0.752 68.151 68.868 0.058 0.000 0.863 37 T HN 0.645 nan 8.240 nan 0.000 0.434 38 H N 1.647 120.679 119.070 -0.063 0.000 2.457 38 H HA 0.168 4.720 4.556 -0.006 0.000 0.294 38 H C 3.053 178.343 175.328 -0.063 0.000 1.064 38 H CA 1.697 57.692 56.048 -0.088 0.000 1.330 38 H CB -0.905 28.766 29.762 -0.151 0.000 1.395 38 H HN 0.701 nan 8.280 nan 0.000 0.541 39 Q N 0.375 120.217 119.800 0.071 0.000 2.079 39 Q HA -0.054 4.283 4.340 -0.006 0.000 0.200 39 Q C 2.711 178.727 176.000 0.026 0.000 0.974 39 Q CA 2.302 58.132 55.803 0.045 0.000 0.840 39 Q CB -1.283 27.480 28.738 0.042 0.000 0.898 39 Q HN 0.636 nan 8.270 nan 0.000 0.430 40 M N 0.186 119.794 119.600 0.012 0.000 2.067 40 M HA 0.209 4.685 4.480 -0.006 0.000 0.260 40 M C 2.583 178.877 176.300 -0.011 0.000 1.069 40 M CA 2.158 57.459 55.300 0.002 0.000 1.117 40 M CB -1.320 31.276 32.600 -0.005 0.000 1.334 40 M HN 0.651 nan 8.290 nan 0.000 0.407 41 L N 0.357 121.554 121.223 -0.043 0.000 2.021 41 L HA -0.218 4.118 4.340 -0.006 0.000 0.215 41 L C 2.486 179.339 176.870 -0.029 0.000 1.074 41 L CA 2.651 57.451 54.840 -0.067 0.000 0.760 41 L CB -0.800 41.168 42.059 -0.151 0.000 0.889 41 L HN 0.616 nan 8.230 nan 0.000 0.433 42 L N -1.198 120.021 121.223 -0.007 0.000 2.012 42 L HA -0.284 4.052 4.340 -0.006 0.000 0.210 42 L C 2.606 179.501 176.870 0.041 0.000 1.073 42 L CA 1.815 56.672 54.840 0.027 0.000 0.748 42 L CB -0.336 41.755 42.059 0.053 0.000 0.891 42 L HN 0.441 nan 8.230 nan 0.000 0.431 43 Q N -0.656 119.165 119.800 0.036 0.000 2.079 43 Q HA -0.171 4.165 4.340 -0.006 0.000 0.200 43 Q C 2.029 178.060 176.000 0.050 0.000 0.974 43 Q CA 2.463 58.292 55.803 0.042 0.000 0.840 43 Q CB -0.436 28.321 28.738 0.032 0.000 0.898 43 Q HN 0.484 nan 8.270 nan 0.000 0.430 44 T N -0.673 113.904 114.554 0.039 0.000 2.684 44 T HA -0.174 4.173 4.350 -0.006 0.000 0.267 44 T C 1.895 176.649 174.700 0.091 0.000 1.036 44 T CA 1.437 63.569 62.100 0.052 0.000 1.148 44 T CB -0.611 68.266 68.868 0.016 0.000 0.863 44 T HN 0.372 nan 8.240 nan 0.000 0.436 45 C N 0.721 120.060 119.300 0.064 0.000 2.440 45 C HA 0.073 4.530 4.460 -0.006 0.000 0.278 45 C C 2.876 177.964 174.990 0.164 0.000 1.295 45 C CA 0.416 59.488 59.018 0.091 0.000 1.738 45 C CB -0.853 26.907 27.740 0.033 0.000 1.987 45 C HN 0.534 nan 8.230 nan 0.000 0.492 46 R N 1.206 121.783 120.500 0.128 0.000 2.090 46 R HA -0.084 4.252 4.340 -0.006 0.000 0.228 46 R C 1.594 177.979 176.300 0.141 0.000 1.110 46 R CA 1.802 57.985 56.100 0.139 0.000 0.973 46 R CB -0.399 29.959 30.300 0.097 0.000 0.869 46 R HN 0.406 nan 8.270 nan 0.000 0.440 47 D N -0.021 120.451 120.400 0.120 0.000 2.097 47 D HA -0.192 4.444 4.640 -0.006 0.000 0.195 47 D C 1.536 177.916 176.300 0.133 0.000 0.989 47 D CA 1.255 55.316 54.000 0.100 0.000 0.827 47 D CB -0.405 40.446 40.800 0.085 0.000 0.966 47 D HN 0.189 nan 8.370 nan 0.000 0.456 48 F N 1.615 121.591 119.950 0.045 0.000 2.091 48 F HA -0.262 4.261 4.527 -0.006 0.000 0.299 48 F C 2.221 178.066 175.800 0.076 0.000 1.103 48 F CA 1.897 59.925 58.000 0.047 0.000 1.228 48 F CB -0.263 38.756 39.000 0.031 0.000 0.984 48 F HN -0.046 nan 8.300 nan 0.000 0.477 49 A N -0.140 122.841 122.820 0.268 0.000 1.877 49 A HA -0.166 4.150 4.320 -0.006 0.000 0.216 49 A C 2.041 179.816 177.584 0.318 0.000 1.186 49 A CA 1.983 54.166 52.037 0.243 0.000 0.620 49 A CB -1.193 17.986 19.000 0.298 0.000 0.822 49 A HN 0.400 nan 8.150 nan 0.000 0.443 50 E N -0.616 119.746 120.200 0.270 0.000 2.072 50 E HA -0.165 4.182 4.350 -0.006 0.000 0.191 50 E C 2.184 178.812 176.600 0.045 0.000 0.985 50 E CA 1.445 57.925 56.400 0.133 0.000 0.801 50 E CB -0.392 29.272 29.700 -0.061 0.000 0.750 50 E HN 0.766 nan 8.360 nan 0.000 0.452 51 K N -0.156 120.224 120.400 -0.033 0.000 2.025 51 K HA -0.128 4.188 4.320 -0.006 0.000 0.207 51 K C 2.014 178.516 176.600 -0.163 0.000 1.049 51 K CA 1.524 57.751 56.287 -0.099 0.000 0.933 51 K CB 0.147 32.572 32.500 -0.124 0.000 0.714 51 K HN 0.092 nan 8.250 nan 0.000 0.438 52 E N -0.331 119.673 120.200 -0.326 0.000 2.372 52 E HA 0.056 4.402 4.350 -0.006 0.000 0.201 52 E C 1.897 178.360 176.600 -0.227 0.000 0.938 52 E CA 0.269 56.427 56.400 -0.404 0.000 0.944 52 E CB 0.574 29.706 29.700 -0.946 0.000 0.937 52 E HN 0.300 nan 8.360 nan 0.000 0.495 53 L N -0.839 120.303 121.223 -0.135 0.000 2.435 53 L HA 0.151 4.487 4.340 -0.006 0.000 0.195 53 L C 2.178 179.011 176.870 -0.061 0.000 1.072 53 L CA 0.221 55.009 54.840 -0.086 0.000 0.833 53 L CB -0.404 41.608 42.059 -0.079 0.000 1.081 53 L HN -0.039 nan 8.230 nan 0.000 0.485 54 F N 1.395 121.321 119.950 -0.039 0.000 2.115 54 F HA -0.185 4.339 4.527 -0.006 0.000 0.300 54 F C -0.210 175.577 175.800 -0.023 0.000 1.092 54 F CA 1.960 59.951 58.000 -0.016 0.000 1.245 54 F CB -1.833 37.162 39.000 -0.009 0.000 0.995 54 F HN 0.166 nan 8.300 nan 0.000 0.481 55 P HA -0.093 nan 4.420 nan 0.000 0.226 55 P C 1.369 178.681 177.300 0.020 0.000 1.153 55 P CA 1.313 64.449 63.100 0.060 0.000 0.777 55 P CB -0.263 31.452 31.700 0.025 0.000 0.794 56 I N -5.899 114.669 120.570 -0.004 0.000 4.070 56 I HA 0.357 4.523 4.170 -0.006 0.000 0.328 56 I C 1.856 177.952 176.117 -0.034 0.000 1.298 56 I CA 0.096 61.383 61.300 -0.022 0.000 1.173 56 I CB -0.501 37.477 38.000 -0.036 0.000 1.051 56 I HN -0.264 nan 8.210 nan 0.000 0.409 57 A N 2.203 124.995 122.820 -0.046 0.000 1.917 57 A HA -0.150 4.167 4.320 -0.006 0.000 0.219 57 A C 2.586 180.137 177.584 -0.055 0.000 1.182 57 A CA 2.418 54.414 52.037 -0.069 0.000 0.633 57 A CB -0.972 17.966 19.000 -0.103 0.000 0.819 57 A HN 0.606 nan 8.150 nan 0.000 0.448 58 A N -1.040 121.757 122.820 -0.038 0.000 1.877 58 A HA -0.234 4.082 4.320 -0.006 0.000 0.216 58 A C 2.234 179.798 177.584 -0.035 0.000 1.186 58 A CA 1.911 53.924 52.037 -0.040 0.000 0.620 58 A CB -0.639 18.346 19.000 -0.025 0.000 0.822 58 A HN 0.688 nan 8.150 nan 0.000 0.443 59 Q N -0.265 119.521 119.800 -0.023 0.000 2.020 59 Q HA -0.143 4.193 4.340 -0.006 0.000 0.202 59 Q C 2.024 178.016 176.000 -0.014 0.000 0.982 59 Q CA 2.168 57.964 55.803 -0.013 0.000 0.838 59 Q CB -0.284 28.450 28.738 -0.006 0.000 0.899 59 Q HN 0.375 nan 8.270 nan 0.000 0.423 60 V N 1.482 121.380 119.914 -0.026 0.000 2.317 60 V HA -0.312 3.805 4.120 -0.006 0.000 0.251 60 V C 1.977 178.043 176.094 -0.047 0.000 1.065 60 V CA 2.350 64.632 62.300 -0.030 0.000 1.049 60 V CB -0.766 31.026 31.823 -0.052 0.000 0.651 60 V HN 0.562 nan 8.190 nan 0.000 0.450 61 D N -0.346 120.012 120.400 -0.071 0.000 2.103 61 D HA -0.200 4.437 4.640 -0.006 0.000 0.199 61 D C 2.253 178.479 176.300 -0.124 0.000 0.978 61 D CA 1.499 55.427 54.000 -0.120 0.000 0.829 61 D CB -0.206 40.529 40.800 -0.107 0.000 0.981 61 D HN 0.356 nan 8.370 nan 0.000 0.464 62 K N 0.015 120.384 120.400 -0.052 0.000 2.057 62 K HA -0.129 4.188 4.320 -0.006 0.000 0.207 62 K C 1.374 178.025 176.600 0.086 0.000 1.049 62 K CA 1.299 57.583 56.287 -0.005 0.000 0.931 62 K CB 0.044 32.542 32.500 -0.004 0.000 0.714 62 K HN 0.211 nan 8.250 nan 0.000 0.440 63 E N -0.578 119.675 120.200 0.088 0.000 2.474 63 E HA 0.029 4.375 4.350 -0.006 0.000 0.195 63 E C -0.865 175.879 176.600 0.239 0.000 1.039 63 E CA -0.113 56.370 56.400 0.137 0.000 0.881 63 E CB 0.232 29.971 29.700 0.066 0.000 0.970 63 E HN 0.363 nan 8.360 nan 0.000 0.486 64 H N -0.049 119.015 119.070 -0.010 0.000 2.677 64 H HA -0.182 4.370 4.556 -0.006 0.000 0.321 64 H C -0.611 174.728 175.328 0.018 0.000 1.171 64 H CA -0.074 55.972 56.048 -0.003 0.000 1.139 64 H CB -1.379 28.370 29.762 -0.022 0.000 1.515 64 H HN 0.102 nan 8.280 nan 0.000 0.423 65 L N 1.099 122.389 121.223 0.111 0.000 2.287 65 L HA 0.359 4.695 4.340 -0.006 0.000 0.287 65 L C -0.280 176.664 176.870 0.124 0.000 1.022 65 L CA -0.657 54.249 54.840 0.111 0.000 0.814 65 L CB 0.677 42.778 42.059 0.070 0.000 1.217 65 L HN 0.191 nan 8.230 nan 0.000 0.420 66 F N 8.202 128.177 119.950 0.041 0.000 2.506 66 F HA 0.399 4.922 4.527 -0.006 0.000 0.371 66 F C -1.486 174.344 175.800 0.049 0.000 1.078 66 F CA -1.561 56.470 58.000 0.052 0.000 1.195 66 F CB 0.554 39.595 39.000 0.067 0.000 1.099 66 F HN 0.500 nan 8.300 nan 0.000 0.548 67 P HA 0.112 nan 4.420 nan 0.000 0.230 67 P C 0.154 177.275 177.300 -0.297 0.000 1.791 67 P CA 0.270 63.176 63.100 -0.323 0.000 1.020 67 P CB 0.265 31.794 31.700 -0.285 0.000 1.977 68 A N 3.300 126.112 122.820 -0.013 0.000 1.859 68 A HA -0.172 4.144 4.320 -0.006 0.000 0.217 68 A C 2.305 179.957 177.584 0.113 0.000 1.198 68 A CA 2.178 54.341 52.037 0.210 0.000 0.629 68 A CB -1.400 17.777 19.000 0.295 0.000 0.830 68 A HN 0.382 nan 8.150 nan 0.000 0.446 69 A N -1.291 121.575 122.820 0.077 0.000 1.908 69 A HA -0.213 4.103 4.320 -0.006 0.000 0.218 69 A C 2.101 179.731 177.584 0.077 0.000 1.181 69 A CA 2.111 54.189 52.037 0.068 0.000 0.627 69 A CB -0.558 18.471 19.000 0.048 0.000 0.818 69 A HN 0.578 nan 8.150 nan 0.000 0.445 70 Q N -0.569 119.264 119.800 0.055 0.000 2.083 70 Q HA -0.033 4.303 4.340 -0.006 0.000 0.198 70 Q C 2.068 178.156 176.000 0.148 0.000 0.969 70 Q CA 1.475 57.351 55.803 0.122 0.000 0.838 70 Q CB -0.613 28.162 28.738 0.062 0.000 0.900 70 Q HN 0.414 nan 8.270 nan 0.000 0.436 71 V N 1.072 121.009 119.914 0.039 0.000 2.332 71 V HA -0.303 3.814 4.120 -0.006 0.000 0.248 71 V C 2.182 178.322 176.094 0.075 0.000 1.055 71 V CA 2.023 64.347 62.300 0.039 0.000 1.038 71 V CB -0.501 31.333 31.823 0.018 0.000 0.651 71 V HN 0.292 nan 8.190 nan 0.000 0.450 72 K N 0.496 120.951 120.400 0.092 0.000 2.057 72 K HA -0.127 4.189 4.320 -0.006 0.000 0.206 72 K C 2.097 178.740 176.600 0.071 0.000 1.050 72 K CA 1.418 57.753 56.287 0.079 0.000 0.935 72 K CB -0.285 32.263 32.500 0.080 0.000 0.715 72 K HN 0.238 nan 8.250 nan 0.000 0.439 73 K N 0.281 120.749 120.400 0.113 0.000 2.032 73 K HA -0.117 4.200 4.320 -0.006 0.000 0.209 73 K C 2.217 178.830 176.600 0.021 0.000 1.048 73 K CA 1.953 58.327 56.287 0.144 0.000 0.927 73 K CB -0.328 32.371 32.500 0.331 0.000 0.712 73 K HN 0.302 nan 8.250 nan 0.000 0.441 74 M N 0.054 119.625 119.600 -0.049 0.000 2.149 74 M HA -0.131 4.345 4.480 -0.006 0.000 0.261 74 M C 2.336 178.557 176.300 -0.132 0.000 1.064 74 M CA 1.810 56.952 55.300 -0.264 0.000 1.102 74 M CB -0.774 31.710 32.600 -0.192 0.000 1.369 74 M HN 0.293 nan 8.290 nan 0.000 0.408 75 G N -0.054 108.724 108.800 -0.037 0.000 2.446 75 G HA2 -0.192 3.764 3.960 -0.006 0.000 0.217 75 G HA3 -0.192 3.764 3.960 -0.006 0.000 0.217 75 G C 1.508 176.398 174.900 -0.016 0.000 1.168 75 G CA 1.067 46.164 45.100 -0.006 0.000 0.771 75 G HN 0.577 nan 8.290 nan 0.000 0.551 76 G N 0.440 109.232 108.800 -0.014 0.000 2.443 76 G HA2 -0.064 3.892 3.960 -0.006 0.000 0.219 76 G HA3 -0.064 3.892 3.960 -0.006 0.000 0.219 76 G C 1.676 176.556 174.900 -0.033 0.000 1.131 76 G CA 0.429 45.522 45.100 -0.011 0.000 0.775 76 G HN 0.435 nan 8.290 nan 0.000 0.547 77 L N -0.131 121.045 121.223 -0.078 0.000 2.492 77 L HA 0.212 4.548 4.340 -0.006 0.000 0.223 77 L C 2.141 178.958 176.870 -0.090 0.000 1.132 77 L CA 0.637 55.414 54.840 -0.105 0.000 0.850 77 L CB 0.024 41.954 42.059 -0.216 0.000 0.966 77 L HN 0.412 nan 8.230 nan 0.000 0.454 78 G N -0.402 108.356 108.800 -0.070 0.000 2.176 78 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.232 78 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.232 78 G C 0.785 175.654 174.900 -0.050 0.000 0.986 78 G CA 0.144 45.215 45.100 -0.048 0.000 0.643 78 G HN 0.259 nan 8.290 nan 0.000 0.522 79 L N -0.044 121.133 121.223 -0.077 0.000 2.376 79 L HA 0.221 4.558 4.340 -0.006 0.000 0.219 79 L C 2.516 179.384 176.870 -0.003 0.000 1.133 79 L CA 0.796 55.600 54.840 -0.061 0.000 0.816 79 L CB -0.206 41.773 42.059 -0.133 0.000 0.933 79 L HN 0.314 nan 8.230 nan 0.000 0.449 80 L N -0.416 120.811 121.223 0.007 0.000 2.591 80 L HA 0.164 4.500 4.340 -0.006 0.000 0.228 80 L C 0.984 177.885 176.870 0.051 0.000 1.133 80 L CA -0.006 54.865 54.840 0.052 0.000 0.880 80 L CB -0.047 42.057 42.059 0.076 0.000 1.033 80 L HN 0.149 nan 8.230 nan 0.000 0.450 81 A N -0.816 122.014 122.820 0.016 0.000 3.415 81 A HA 0.384 4.700 4.320 -0.006 0.000 0.244 81 A C 1.078 178.644 177.584 -0.031 0.000 0.988 81 A CA -0.401 51.641 52.037 0.007 0.000 0.991 81 A CB 0.203 19.229 19.000 0.043 0.000 1.240 81 A HN 0.074 nan 8.150 nan 0.000 0.541 82 M N -0.719 118.837 119.600 -0.074 0.000 2.132 82 M HA -0.066 4.410 4.480 -0.006 0.000 0.263 82 M C 1.196 177.457 176.300 -0.066 0.000 1.065 82 M CA 1.667 56.923 55.300 -0.073 0.000 1.122 82 M CB -0.218 32.341 32.600 -0.068 0.000 1.365 82 M HN 0.574 nan 8.290 nan 0.000 0.411 83 D N 0.408 120.758 120.400 -0.083 0.000 2.325 83 D HA 0.098 4.734 4.640 -0.006 0.000 0.225 83 D C -0.427 175.864 176.300 -0.014 0.000 1.096 83 D CA 0.055 54.049 54.000 -0.011 0.000 0.844 83 D CB 0.412 41.265 40.800 0.089 0.000 0.925 83 D HN -0.076 nan 8.370 nan 0.000 0.513 84 V N 2.072 121.974 119.914 -0.020 0.000 2.498 84 V HA 0.306 4.423 4.120 -0.006 0.000 0.279 84 V C -1.956 174.135 176.094 -0.006 0.000 1.048 84 V CA -1.793 60.502 62.300 -0.008 0.000 0.967 84 V CB 1.282 33.111 31.823 0.009 0.000 0.988 84 V HN 0.070 nan 8.190 nan 0.000 0.473 85 P HA -0.018 nan 4.420 nan 0.000 0.265 85 P C 0.933 178.234 177.300 0.001 0.000 1.187 85 P CA 0.148 63.245 63.100 -0.005 0.000 0.766 85 P CB 0.424 32.121 31.700 -0.005 0.000 0.820 86 E N 2.316 122.515 120.200 -0.001 0.000 2.160 86 E HA -0.284 4.063 4.350 -0.006 0.000 0.195 86 E C 1.700 178.303 176.600 0.006 0.000 0.991 86 E CA 1.705 58.105 56.400 0.001 0.000 0.810 86 E CB -0.638 29.060 29.700 -0.003 0.000 0.742 86 E HN 0.464 nan 8.360 nan 0.000 0.466 87 E N 1.733 121.936 120.200 0.006 0.000 2.150 87 E HA -0.044 4.302 4.350 -0.006 0.000 0.193 87 E C 1.998 178.607 176.600 0.016 0.000 0.985 87 E CA 1.285 57.691 56.400 0.009 0.000 0.814 87 E CB -0.724 28.980 29.700 0.007 0.000 0.752 87 E HN 0.405 nan 8.360 nan 0.000 0.466 88 L N -1.133 120.101 121.223 0.019 0.000 2.591 88 L HA 0.355 4.691 4.340 -0.006 0.000 0.228 88 L C 1.813 178.707 176.870 0.040 0.000 1.133 88 L CA 0.561 55.420 54.840 0.032 0.000 0.880 88 L CB 0.560 42.638 42.059 0.033 0.000 1.033 88 L HN 0.562 nan 8.230 nan 0.000 0.450 89 G N -0.817 108.000 108.800 0.029 0.000 2.163 89 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.213 89 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.213 89 G C 0.431 175.347 174.900 0.027 0.000 0.991 89 G CA -0.297 44.821 45.100 0.030 0.000 0.653 89 G HN 0.480 nan 8.290 nan 0.000 0.518 90 G N -1.052 107.760 108.800 0.020 0.000 2.557 90 G HA2 0.725 4.681 3.960 -0.006 0.000 0.302 90 G HA3 0.725 4.681 3.960 -0.006 0.000 0.302 90 G C 1.212 176.109 174.900 -0.004 0.000 1.311 90 G CA 0.558 45.664 45.100 0.011 0.000 1.030 90 G HN 1.182 nan 8.290 nan 0.000 0.509 91 A N -1.606 121.205 122.820 -0.015 0.000 2.066 91 A HA 0.396 4.713 4.320 -0.006 0.000 0.218 91 A C 2.018 179.585 177.584 -0.028 0.000 1.157 91 A CA 1.592 53.612 52.037 -0.028 0.000 0.670 91 A CB -0.756 18.218 19.000 -0.042 0.000 0.804 91 A HN 2.414 nan 8.150 nan 0.000 0.453 92 G N -1.138 107.649 108.800 -0.021 0.000 2.246 92 G HA2 -0.223 3.734 3.960 -0.006 0.000 0.273 92 G HA3 -0.223 3.734 3.960 -0.006 0.000 0.273 92 G C 0.106 174.994 174.900 -0.021 0.000 1.055 92 G CA 0.735 45.825 45.100 -0.017 0.000 0.851 92 G HN 0.449 nan 8.290 nan 0.000 0.500 93 L N -0.877 120.330 121.223 -0.027 0.000 2.693 93 L HA 0.784 5.121 4.340 -0.006 0.000 0.253 93 L C 0.606 177.482 176.870 0.009 0.000 1.155 93 L CA -0.683 54.137 54.840 -0.033 0.000 1.026 93 L CB 0.644 42.655 42.059 -0.080 0.000 1.817 93 L HN 0.340 nan 8.230 nan 0.000 0.556 94 D N -3.092 117.330 120.400 0.037 0.000 2.553 94 D HA 0.158 4.795 4.640 -0.006 0.000 0.249 94 D C 0.240 176.633 176.300 0.156 0.000 1.062 94 D CA -0.512 53.551 54.000 0.104 0.000 1.085 94 D CB 0.576 41.441 40.800 0.108 0.000 1.350 94 D HN 0.378 nan 8.370 nan 0.000 0.575 95 Y N -0.965 119.332 120.300 -0.005 0.000 2.439 95 Y HA -0.036 4.510 4.550 -0.006 0.000 0.292 95 Y C 2.028 177.960 175.900 0.054 0.000 1.130 95 Y CA 0.246 58.375 58.100 0.049 0.000 1.254 95 Y CB 0.170 38.608 38.460 -0.037 0.000 1.000 95 Y HN 0.308 nan 8.280 nan 0.000 0.554 96 L N 0.094 121.370 121.223 0.088 0.000 2.005 96 L HA -0.154 4.183 4.340 -0.006 0.000 0.207 96 L C 2.453 179.299 176.870 -0.040 0.000 1.072 96 L CA 2.051 56.853 54.840 -0.062 0.000 0.744 96 L CB -1.092 40.866 42.059 -0.168 0.000 0.895 96 L HN 0.116 nan 8.230 nan 0.000 0.433 97 A N -1.167 121.696 122.820 0.071 0.000 1.917 97 A HA -0.332 3.985 4.320 -0.006 0.000 0.219 97 A C 2.336 179.879 177.584 -0.069 0.000 1.182 97 A CA 2.125 54.101 52.037 -0.102 0.000 0.633 97 A CB -1.366 17.473 19.000 -0.269 0.000 0.819 97 A HN 0.676 nan 8.150 nan 0.000 0.448 98 Y N 0.713 120.889 120.300 -0.207 0.000 2.181 98 Y HA -0.100 4.447 4.550 -0.006 0.000 0.288 98 Y C 2.622 178.396 175.900 -0.210 0.000 1.146 98 Y CA 1.168 59.103 58.100 -0.274 0.000 1.164 98 Y CB -0.788 37.353 38.460 -0.531 0.000 0.982 98 Y HN 0.307 nan 8.280 nan 0.000 0.515 99 A N 0.447 123.083 122.820 -0.307 0.000 1.902 99 A HA -0.171 4.145 4.320 -0.006 0.000 0.217 99 A C 2.370 179.885 177.584 -0.116 0.000 1.181 99 A CA 2.047 53.926 52.037 -0.263 0.000 0.623 99 A CB -1.156 17.813 19.000 -0.052 0.000 0.818 99 A HN 0.566 nan 8.150 nan 0.000 0.443 100 I N -0.396 120.129 120.570 -0.075 0.000 2.179 100 I HA -0.265 3.901 4.170 -0.006 0.000 0.242 100 I C 2.988 179.091 176.117 -0.023 0.000 1.088 100 I CA 1.062 62.367 61.300 0.008 0.000 1.357 100 I CB -0.321 37.656 38.000 -0.038 0.000 1.051 100 I HN 0.359 nan 8.210 nan 0.000 0.409 101 A N 0.447 123.219 122.820 -0.081 0.000 1.877 101 A HA -0.215 4.101 4.320 -0.006 0.000 0.216 101 A C 2.359 179.887 177.584 -0.095 0.000 1.186 101 A CA 1.402 53.395 52.037 -0.073 0.000 0.620 101 A CB -0.507 18.450 19.000 -0.072 0.000 0.822 101 A HN 0.265 nan 8.150 nan 0.000 0.443 102 M N -0.439 119.039 119.600 -0.203 0.000 2.082 102 M HA -0.187 4.289 4.480 -0.006 0.000 0.258 102 M C 2.060 178.294 176.300 -0.111 0.000 1.069 102 M CA 2.011 57.178 55.300 -0.223 0.000 1.102 102 M CB -1.240 31.090 32.600 -0.449 0.000 1.336 102 M HN 0.700 nan 8.290 nan 0.000 0.404 103 E N -0.124 120.032 120.200 -0.072 0.000 2.038 103 E HA -0.220 4.126 4.350 -0.006 0.000 0.195 103 E C 1.733 178.336 176.600 0.006 0.000 1.000 103 E CA 1.229 57.620 56.400 -0.015 0.000 0.803 103 E CB 0.153 29.876 29.700 0.039 0.000 0.750 103 E HN 0.352 nan 8.360 nan 0.000 0.448 104 E N 0.474 120.691 120.200 0.028 0.000 2.153 104 E HA -0.170 4.177 4.350 -0.006 0.000 0.194 104 E C 2.116 178.755 176.600 0.064 0.000 0.988 104 E CA 0.582 57.020 56.400 0.064 0.000 0.811 104 E CB -0.109 29.637 29.700 0.077 0.000 0.746 104 E HN 0.388 nan 8.360 nan 0.000 0.466 105 I N 0.813 121.401 120.570 0.031 0.000 2.233 105 I HA -0.146 4.021 4.170 -0.006 0.000 0.243 105 I C 2.109 178.215 176.117 -0.019 0.000 1.093 105 I CA 0.935 62.256 61.300 0.035 0.000 1.380 105 I CB -1.085 36.925 38.000 0.017 0.000 1.067 105 I HN -0.048 nan 8.210 nan 0.000 0.413 106 S N 0.372 116.050 115.700 -0.037 0.000 2.402 106 S HA -0.158 4.309 4.470 -0.006 0.000 0.229 106 S C 2.048 176.588 174.600 -0.101 0.000 1.021 106 S CA 0.834 59.000 58.200 -0.057 0.000 0.974 106 S CB -0.326 62.849 63.200 -0.042 0.000 0.800 106 S HN 0.363 nan 8.310 nan 0.000 0.484 107 R N 1.110 121.556 120.500 -0.089 0.000 2.105 107 R HA -0.114 4.223 4.340 -0.006 0.000 0.239 107 R C 2.304 178.381 176.300 -0.372 0.000 1.135 107 R CA 1.594 57.626 56.100 -0.114 0.000 0.967 107 R CB -0.611 29.709 30.300 0.034 0.000 0.861 107 R HN 0.447 nan 8.270 nan 0.000 0.442 108 G N -0.425 108.112 108.800 -0.439 0.000 2.404 108 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.213 108 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.213 108 G C -0.089 174.486 174.900 -0.543 0.000 1.189 108 G CA 0.683 45.256 45.100 -0.878 0.000 0.796 108 G HN 0.421 nan 8.290 nan 0.000 0.532 109 C N 0.032 119.179 119.300 -0.255 0.000 2.505 109 C HA 0.732 5.189 4.460 -0.006 0.000 0.342 109 C C 1.545 176.483 174.990 -0.086 0.000 1.121 109 C CA -0.243 58.684 59.018 -0.152 0.000 1.306 109 C CB 0.665 28.336 27.740 -0.115 0.000 1.897 109 C HN 0.568 nan 8.230 nan 0.000 0.446 110 A N 3.675 126.460 122.820 -0.058 0.000 1.969 110 A HA -0.005 4.312 4.320 -0.006 0.000 0.218 110 A C 2.194 179.779 177.584 0.002 0.000 1.169 110 A CA 2.276 54.300 52.037 -0.021 0.000 0.635 110 A CB -0.373 18.625 19.000 -0.003 0.000 0.810 110 A HN 0.891 nan 8.150 nan 0.000 0.445 111 S N -0.507 115.185 115.700 -0.013 0.000 2.355 111 S HA -0.112 4.355 4.470 -0.006 0.000 0.222 111 S C 2.082 176.680 174.600 -0.004 0.000 1.031 111 S CA 1.724 59.926 58.200 0.005 0.000 0.993 111 S CB -0.488 62.701 63.200 -0.019 0.000 0.859 111 S HN 0.691 nan 8.310 nan 0.000 0.453 112 T N 1.625 116.153 114.554 -0.043 0.000 2.699 112 T HA -0.108 4.238 4.350 -0.006 0.000 0.268 112 T C 1.990 176.691 174.700 0.001 0.000 1.036 112 T CA 1.402 63.476 62.100 -0.043 0.000 1.147 112 T CB -0.923 67.925 68.868 -0.033 0.000 0.862 112 T HN 0.545 nan 8.240 nan 0.000 0.446 113 G N 0.683 109.485 108.800 0.004 0.000 2.459 113 G HA2 -0.208 3.749 3.960 -0.006 0.000 0.217 113 G HA3 -0.208 3.749 3.960 -0.006 0.000 0.217 113 G C 1.719 176.644 174.900 0.042 0.000 1.183 113 G CA 0.930 46.037 45.100 0.012 0.000 0.776 113 G HN 0.445 nan 8.290 nan 0.000 0.552 114 V N 0.754 120.714 119.914 0.075 0.000 2.515 114 V HA -0.061 4.056 4.120 -0.006 0.000 0.250 114 V C 2.751 178.911 176.094 0.110 0.000 1.058 114 V CA 1.523 63.887 62.300 0.107 0.000 1.064 114 V CB -0.257 31.685 31.823 0.199 0.000 0.675 114 V HN 0.454 nan 8.190 nan 0.000 0.461 115 I N -0.444 120.194 120.570 0.112 0.000 2.202 115 I HA -0.287 3.880 4.170 -0.006 0.000 0.242 115 I C 2.510 178.709 176.117 0.137 0.000 1.091 115 I CA 2.401 63.789 61.300 0.147 0.000 1.368 115 I CB -0.350 37.726 38.000 0.128 0.000 1.058 115 I HN 0.379 nan 8.210 nan 0.000 0.410 116 M N -0.142 119.519 119.600 0.102 0.000 2.117 116 M HA -0.228 4.248 4.480 -0.006 0.000 0.262 116 M C 2.464 178.856 176.300 0.154 0.000 1.065 116 M CA 2.070 57.437 55.300 0.112 0.000 1.114 116 M CB -0.126 32.519 32.600 0.074 0.000 1.361 116 M HN 0.159 nan 8.290 nan 0.000 0.408 117 S N -0.211 115.570 115.700 0.136 0.000 2.368 117 S HA -0.108 4.358 4.470 -0.006 0.000 0.225 117 S C 1.733 176.409 174.600 0.128 0.000 1.030 117 S CA 1.438 59.740 58.200 0.170 0.000 0.999 117 S CB -0.413 62.831 63.200 0.073 0.000 0.844 117 S HN 0.470 nan 8.310 nan 0.000 0.459 118 V N 2.037 122.012 119.914 0.101 0.000 2.343 118 V HA -0.145 3.971 4.120 -0.006 0.000 0.247 118 V C 2.379 178.574 176.094 0.168 0.000 1.051 118 V CA 2.175 64.539 62.300 0.108 0.000 1.036 118 V CB -1.004 30.901 31.823 0.136 0.000 0.654 118 V HN 0.530 nan 8.190 nan 0.000 0.451 119 N N 0.371 119.181 118.700 0.184 0.000 2.106 119 N HA -0.141 4.596 4.740 -0.006 0.000 0.188 119 N C 1.716 177.346 175.510 0.200 0.000 1.029 119 N CA 1.620 54.811 53.050 0.234 0.000 0.848 119 N CB -0.205 38.410 38.487 0.212 0.000 1.007 119 N HN 0.451 nan 8.380 nan 0.000 0.423 120 N N -0.552 118.207 118.700 0.098 0.000 2.039 120 N HA -0.071 4.665 4.740 -0.006 0.000 0.193 120 N C 1.486 176.964 175.510 -0.053 0.000 1.044 120 N CA 1.388 54.405 53.050 -0.055 0.000 0.847 120 N CB -0.280 38.017 38.487 -0.317 0.000 1.030 120 N HN 0.196 nan 8.380 nan 0.000 0.422 121 S N 0.760 116.460 115.700 0.000 0.000 2.387 121 S HA 0.198 4.664 4.470 -0.006 0.000 0.221 121 S C 2.120 176.729 174.600 0.015 0.000 1.041 121 S CA 0.329 58.559 58.200 0.051 0.000 0.959 121 S CB 0.162 63.435 63.200 0.122 0.000 0.843 121 S HN 0.185 nan 8.310 nan 0.000 0.488 122 L N -0.832 120.389 121.223 -0.004 0.000 2.354 122 L HA 0.162 4.499 4.340 -0.006 0.000 0.212 122 L C 2.089 179.102 176.870 0.238 0.000 1.091 122 L CA 0.843 55.638 54.840 -0.075 0.000 0.828 122 L CB -0.278 41.602 42.059 -0.299 0.000 0.973 122 L HN 0.307 nan 8.230 nan 0.000 0.461 123 Y N 0.587 120.957 120.300 0.116 0.000 2.259 123 Y HA 0.098 4.644 4.550 -0.006 0.000 0.285 123 Y C 2.199 178.137 175.900 0.063 0.000 1.130 123 Y CA 0.858 59.027 58.100 0.114 0.000 1.144 123 Y CB -0.144 38.373 38.460 0.094 0.000 1.093 123 Y HN -0.165 nan 8.280 nan 0.000 0.507 124 L N 0.007 121.187 121.223 -0.072 0.000 2.141 124 L HA -0.059 4.277 4.340 -0.006 0.000 0.209 124 L C 2.550 179.353 176.870 -0.112 0.000 1.094 124 L CA 1.118 55.867 54.840 -0.152 0.000 0.763 124 L CB -1.186 40.892 42.059 0.030 0.000 0.908 124 L HN 0.479 nan 8.230 nan 0.000 0.437 125 G N 1.408 110.183 108.800 -0.041 0.000 2.586 125 G HA2 -0.243 3.714 3.960 -0.006 0.000 0.218 125 G HA3 -0.243 3.714 3.960 -0.006 0.000 0.218 125 G C -0.564 174.321 174.900 -0.025 0.000 1.216 125 G CA 1.048 46.133 45.100 -0.024 0.000 0.786 125 G HN 0.312 nan 8.290 nan 0.000 0.583 126 P HA 0.002 nan 4.420 nan 0.000 0.221 126 P C 1.956 179.313 177.300 0.094 0.000 1.150 126 P CA 0.840 64.057 63.100 0.194 0.000 0.800 126 P CB -0.074 31.788 31.700 0.269 0.000 0.787 127 I N -0.814 119.704 120.570 -0.086 0.000 2.202 127 I HA -0.202 3.964 4.170 -0.006 0.000 0.242 127 I C 2.596 178.658 176.117 -0.091 0.000 1.091 127 I CA 1.166 62.383 61.300 -0.137 0.000 1.368 127 I CB -0.726 37.112 38.000 -0.269 0.000 1.058 127 I HN -0.159 nan 8.210 nan 0.000 0.410 128 L N 0.601 121.763 121.223 -0.102 0.000 2.046 128 L HA -0.227 4.110 4.340 -0.006 0.000 0.208 128 L C 2.617 179.392 176.870 -0.159 0.000 1.077 128 L CA 1.498 56.278 54.840 -0.100 0.000 0.747 128 L CB -0.465 41.541 42.059 -0.089 0.000 0.896 128 L HN 0.187 nan 8.230 nan 0.000 0.432 129 K N -0.210 120.040 120.400 -0.250 0.000 2.062 129 K HA -0.109 4.208 4.320 -0.006 0.000 0.205 129 K C 1.337 177.569 176.600 -0.614 0.000 1.051 129 K CA 1.583 57.554 56.287 -0.527 0.000 0.941 129 K CB 0.070 32.064 32.500 -0.842 0.000 0.719 129 K HN 0.147 nan 8.250 nan 0.000 0.440 130 F N -0.517 119.391 119.950 -0.071 0.000 2.706 130 F HA 0.342 4.866 4.527 -0.006 0.000 0.313 130 F C 0.893 176.638 175.800 -0.093 0.000 1.096 130 F CA -0.500 57.453 58.000 -0.078 0.000 1.219 130 F CB 0.672 39.619 39.000 -0.088 0.000 1.051 130 F HN -0.062 nan 8.300 nan 0.000 0.568 131 G N 0.485 109.303 108.800 0.031 0.000 2.448 131 G HA2 0.402 4.358 3.960 -0.006 0.000 0.285 131 G HA3 0.402 4.358 3.960 -0.006 0.000 0.285 131 G C 0.039 174.939 174.900 -0.000 0.000 1.176 131 G CA -0.318 44.776 45.100 -0.010 0.000 0.852 131 G HN 0.177 nan 8.290 nan 0.000 0.530 132 S N 0.635 116.339 115.700 0.007 0.000 2.608 132 S HA 0.128 4.595 4.470 -0.006 0.000 0.261 132 S C 1.508 176.128 174.600 0.032 0.000 1.314 132 S CA -0.128 58.085 58.200 0.021 0.000 0.992 132 S CB 1.374 64.593 63.200 0.032 0.000 0.935 132 S HN 0.709 nan 8.310 nan 0.000 0.564 133 K N 0.306 120.725 120.400 0.031 0.000 2.113 133 K HA -0.197 4.119 4.320 -0.006 0.000 0.208 133 K C 1.607 178.242 176.600 0.058 0.000 1.047 133 K CA 1.956 58.264 56.287 0.036 0.000 0.928 133 K CB -0.209 32.309 32.500 0.029 0.000 0.716 133 K HN 0.683 nan 8.250 nan 0.000 0.446 134 E N 0.266 120.509 120.200 0.071 0.000 2.076 134 E HA -0.091 4.256 4.350 -0.006 0.000 0.190 134 E C 1.971 178.667 176.600 0.160 0.000 0.979 134 E CA 0.940 57.399 56.400 0.099 0.000 0.807 134 E CB 0.051 29.807 29.700 0.094 0.000 0.761 134 E HN 0.315 nan 8.360 nan 0.000 0.454 135 Q N 0.458 120.357 119.800 0.165 0.000 2.124 135 Q HA -0.130 4.206 4.340 -0.006 0.000 0.202 135 Q C 1.939 178.108 176.000 0.282 0.000 0.977 135 Q CA 1.279 57.239 55.803 0.262 0.000 0.850 135 Q CB -0.065 28.710 28.738 0.062 0.000 0.901 135 Q HN 0.154 nan 8.270 nan 0.000 0.429 136 K N 0.523 121.009 120.400 0.142 0.000 2.026 136 K HA -0.201 4.116 4.320 -0.006 0.000 0.208 136 K C 2.163 178.844 176.600 0.135 0.000 1.048 136 K CA 1.449 57.802 56.287 0.111 0.000 0.929 136 K CB -0.066 32.467 32.500 0.055 0.000 0.713 136 K HN 0.228 nan 8.250 nan 0.000 0.439 137 Q N -0.010 119.860 119.800 0.116 0.000 2.061 137 Q HA -0.163 4.173 4.340 -0.006 0.000 0.204 137 Q C 2.168 178.228 176.000 0.100 0.000 0.984 137 Q CA 1.712 57.571 55.803 0.094 0.000 0.846 137 Q CB -0.168 28.612 28.738 0.070 0.000 0.902 137 Q HN 0.363 nan 8.270 nan 0.000 0.421 138 A N -0.776 122.113 122.820 0.115 0.000 1.930 138 A HA -0.108 4.209 4.320 -0.006 0.000 0.215 138 A C 1.098 178.632 177.584 -0.083 0.000 1.176 138 A CA 0.846 52.867 52.037 -0.027 0.000 0.632 138 A CB -0.383 18.561 19.000 -0.093 0.000 0.819 138 A HN 0.511 nan 8.150 nan 0.000 0.445 139 W N -2.179 119.192 121.300 0.117 0.000 2.868 139 W HA 0.300 4.957 4.660 -0.005 0.000 0.320 139 W C 1.636 178.186 176.519 0.051 0.000 1.076 139 W CA 0.128 57.519 57.345 0.077 0.000 1.576 139 W CB 0.289 29.711 29.460 -0.063 0.000 1.030 139 W HN 0.029 nan 8.180 nan 0.000 0.558 140 V N -0.392 119.695 119.914 0.289 0.000 2.502 140 V HA -0.145 3.972 4.120 -0.006 0.000 0.234 140 V C 2.102 178.382 176.094 0.309 0.000 1.072 140 V CA 2.205 64.642 62.300 0.229 0.000 1.094 140 V CB -1.063 30.826 31.823 0.110 0.000 0.761 140 V HN -0.056 nan 8.190 nan 0.000 0.489 141 T N 1.591 116.273 114.554 0.214 0.000 2.685 141 T HA -0.134 4.213 4.350 -0.006 0.000 0.268 141 T C -0.403 174.392 174.700 0.158 0.000 1.034 141 T CA 2.288 64.482 62.100 0.155 0.000 1.149 141 T CB -1.307 67.620 68.868 0.098 0.000 0.860 141 T HN 0.431 nan 8.240 nan 0.000 0.449 142 P HA 0.124 nan 4.420 nan 0.000 0.237 142 P C 0.304 177.557 177.300 -0.079 0.000 1.178 142 P CA 0.634 63.756 63.100 0.036 0.000 0.766 142 P CB -0.255 31.426 31.700 -0.033 0.000 0.876 143 F N -0.862 119.157 119.950 0.116 0.000 2.708 143 F HA 0.163 4.687 4.527 -0.006 0.000 0.300 143 F C 1.422 177.301 175.800 0.133 0.000 1.118 143 F CA 0.030 58.119 58.000 0.148 0.000 1.307 143 F CB -0.183 38.999 39.000 0.303 0.000 0.986 143 F HN -0.108 nan 8.300 nan 0.000 0.522 144 T N -4.727 109.950 114.554 0.205 0.000 3.001 144 T HA 0.026 4.373 4.350 -0.006 0.000 0.251 144 T C 1.450 176.197 174.700 0.078 0.000 1.040 144 T CA 0.705 62.889 62.100 0.140 0.000 0.985 144 T CB -0.007 68.924 68.868 0.105 0.000 1.011 144 T HN 0.158 nan 8.240 nan 0.000 0.509 145 S N -0.215 115.517 115.700 0.053 0.000 2.666 145 S HA 0.560 5.026 4.470 -0.006 0.000 0.239 145 S C 1.764 176.377 174.600 0.022 0.000 1.031 145 S CA 0.284 58.499 58.200 0.025 0.000 1.015 145 S CB 0.085 63.291 63.200 0.010 0.000 0.981 145 S HN 1.048 nan 8.310 nan 0.000 0.547 146 G N 1.740 110.562 108.800 0.035 0.000 2.176 146 G HA2 -0.273 3.684 3.960 -0.006 0.000 0.253 146 G HA3 -0.273 3.684 3.960 -0.006 0.000 0.253 146 G C 0.522 175.434 174.900 0.021 0.000 0.979 146 G CA 0.434 45.562 45.100 0.046 0.000 0.641 146 G HN 0.489 nan 8.290 nan 0.000 0.530 147 D N 0.423 120.807 120.400 -0.027 0.000 2.123 147 D HA 0.073 4.709 4.640 -0.006 0.000 0.200 147 D C 1.280 177.501 176.300 -0.132 0.000 0.976 147 D CA 1.216 55.176 54.000 -0.067 0.000 0.831 147 D CB 0.135 40.881 40.800 -0.089 0.000 0.974 147 D HN 0.527 nan 8.370 nan 0.000 0.469 148 K N 0.023 120.286 120.400 -0.229 0.000 2.426 148 K HA 0.554 4.870 4.320 -0.006 0.000 0.251 148 K C -0.364 176.152 176.600 -0.140 0.000 0.941 148 K CA -0.636 55.431 56.287 -0.368 0.000 0.808 148 K CB 3.092 34.983 32.500 -1.015 0.000 1.265 148 K HN -0.052 nan 8.250 nan 0.000 0.432 149 I N -2.277 118.334 120.570 0.069 0.000 3.108 149 I HA 0.792 4.958 4.170 -0.006 0.000 0.312 149 I C -0.133 176.117 176.117 0.223 0.000 1.095 149 I CA -0.861 60.587 61.300 0.246 0.000 1.000 149 I CB 2.172 40.284 38.000 0.187 0.000 1.229 149 I HN 0.617 nan 8.210 nan 0.000 0.454 150 G N 0.412 109.120 108.800 -0.153 0.000 2.932 150 G HA2 0.741 4.698 3.960 -0.006 0.000 0.283 150 G HA3 0.741 4.698 3.960 -0.006 0.000 0.283 150 G C -0.977 173.814 174.900 -0.181 0.000 1.336 150 G CA -0.486 44.175 45.100 -0.732 0.000 1.056 150 G HN 1.194 nan 8.290 nan 0.000 0.522 151 C N -2.960 116.307 119.300 -0.055 0.000 3.332 151 C HA 0.870 5.327 4.460 -0.006 0.000 0.329 151 C C -1.446 173.759 174.990 0.359 0.000 1.434 151 C CA -1.404 57.732 59.018 0.197 0.000 1.314 151 C CB 0.932 28.772 27.740 0.167 0.000 1.664 151 C HN 0.800 nan 8.230 nan 0.000 0.457 152 F N 1.385 121.456 119.950 0.202 0.000 2.536 152 F HA 0.699 5.222 4.527 -0.007 0.000 0.322 152 F C -0.196 175.752 175.800 0.246 0.000 1.144 152 F CA -0.233 57.910 58.000 0.238 0.000 0.924 152 F CB 1.515 40.651 39.000 0.225 0.000 1.181 152 F HN 1.152 nan 8.300 nan 0.000 0.438 153 A N 7.045 129.814 122.820 -0.085 0.000 2.586 153 A HA 0.559 4.876 4.320 -0.006 0.000 0.320 153 A C -0.835 176.752 177.584 0.006 0.000 1.281 153 A CA -0.303 51.756 52.037 0.036 0.000 0.775 153 A CB 0.717 19.791 19.000 0.124 0.000 1.122 153 A HN 0.902 nan 8.150 nan 0.000 0.470 154 L N 1.927 123.137 121.223 -0.022 0.000 2.515 154 L HA 0.344 4.681 4.340 -0.006 0.000 0.202 154 L C 1.041 177.966 176.870 0.091 0.000 1.056 154 L CA 1.255 56.081 54.840 -0.024 0.000 0.847 154 L CB -0.136 41.799 42.059 -0.207 0.000 1.131 154 L HN 0.422 nan 8.230 nan 0.000 0.484 155 S N 0.866 116.670 115.700 0.173 0.000 2.579 155 S HA 0.290 4.756 4.470 -0.006 0.000 0.275 155 S C -0.251 174.469 174.600 0.200 0.000 1.345 155 S CA -0.309 58.029 58.200 0.228 0.000 1.031 155 S CB 0.423 63.847 63.200 0.373 0.000 0.892 155 S HN 0.305 nan 8.310 nan 0.000 0.529 156 E N 0.781 121.091 120.200 0.183 0.000 2.416 156 E HA 0.261 4.607 4.350 -0.006 0.000 0.273 156 E C -2.165 174.503 176.600 0.114 0.000 0.935 156 E CA -2.230 54.241 56.400 0.118 0.000 0.784 156 E CB 1.160 30.918 29.700 0.097 0.000 1.301 156 E HN 0.166 nan 8.360 nan 0.000 0.454 157 P HA -0.161 nan 4.420 nan 0.000 0.216 157 P C 1.019 178.381 177.300 0.103 0.000 1.150 157 P CA 1.374 64.489 63.100 0.025 0.000 0.843 157 P CB 0.134 31.818 31.700 -0.027 0.000 0.787 158 G N -1.595 107.259 108.800 0.090 0.000 3.042 158 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.212 158 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.212 158 G C 0.150 175.113 174.900 0.104 0.000 1.166 158 G CA -0.115 45.039 45.100 0.089 0.000 0.767 158 G HN 0.386 nan 8.290 nan 0.000 0.546 159 N N -1.047 117.732 118.700 0.132 0.000 2.600 159 N HA 0.291 5.027 4.740 -0.006 0.000 0.272 159 N C 0.242 175.851 175.510 0.166 0.000 1.095 159 N CA -0.081 53.047 53.050 0.130 0.000 0.993 159 N CB 1.285 39.832 38.487 0.099 0.000 1.603 159 N HN -0.052 nan 8.380 nan 0.000 0.526 160 G N 0.673 109.567 108.800 0.157 0.000 2.831 160 G HA2 0.012 3.969 3.960 -0.006 0.000 0.200 160 G HA3 0.012 3.969 3.960 -0.006 0.000 0.200 160 G C 0.819 175.781 174.900 0.103 0.000 1.130 160 G CA 0.216 45.408 45.100 0.153 0.000 0.678 160 G HN 0.478 nan 8.290 nan 0.000 0.795 161 S N 0.733 116.481 115.700 0.081 0.000 2.371 161 S HA -0.018 4.449 4.470 -0.006 0.000 0.224 161 S C 0.995 175.645 174.600 0.082 0.000 1.029 161 S CA 0.713 58.953 58.200 0.067 0.000 0.978 161 S CB -0.070 63.161 63.200 0.051 0.000 0.833 161 S HN 0.313 nan 8.310 nan 0.000 0.466 162 D N 1.502 121.953 120.400 0.085 0.000 2.608 162 D HA 0.465 5.102 4.640 -0.006 0.000 0.224 162 D C 0.932 177.300 176.300 0.112 0.000 1.123 162 D CA -0.080 53.974 54.000 0.089 0.000 1.030 162 D CB 0.216 41.056 40.800 0.066 0.000 1.093 162 D HN 0.179 nan 8.370 nan 0.000 0.497 163 A N 1.917 124.829 122.820 0.152 0.000 1.908 163 A HA -0.069 4.248 4.320 -0.006 0.000 0.218 163 A C 2.128 179.837 177.584 0.209 0.000 1.181 163 A CA 1.557 53.691 52.037 0.162 0.000 0.627 163 A CB -0.725 18.348 19.000 0.122 0.000 0.818 163 A HN 0.505 nan 8.150 nan 0.000 0.445 164 G N -0.962 107.999 108.800 0.269 0.000 2.559 164 G HA2 0.159 4.116 3.960 -0.006 0.000 0.216 164 G HA3 0.159 4.116 3.960 -0.006 0.000 0.216 164 G C 1.118 176.038 174.900 0.033 0.000 1.126 164 G CA 0.836 45.995 45.100 0.099 0.000 0.778 164 G HN 0.867 nan 8.290 nan 0.000 0.543 165 A N 0.308 123.159 122.820 0.050 0.000 2.346 165 A HA 0.685 5.001 4.320 -0.006 0.000 0.242 165 A C 1.375 178.989 177.584 0.050 0.000 1.323 165 A CA 0.420 52.478 52.037 0.036 0.000 0.940 165 A CB -0.543 18.480 19.000 0.039 0.000 0.943 165 A HN 0.673 nan 8.150 nan 0.000 0.501 166 A N -0.027 122.830 122.820 0.062 0.000 2.545 166 A HA 0.364 4.680 4.320 -0.006 0.000 0.253 166 A C 1.167 178.778 177.584 0.046 0.000 1.074 166 A CA 0.541 52.617 52.037 0.064 0.000 0.760 166 A CB 0.070 19.118 19.000 0.080 0.000 1.005 166 A HN 0.453 nan 8.150 nan 0.000 0.506 167 S N 1.278 117.004 115.700 0.044 0.000 2.511 167 S HA 0.032 4.499 4.470 -0.006 0.000 0.214 167 S C 0.819 175.435 174.600 0.026 0.000 0.997 167 S CA 0.248 58.467 58.200 0.032 0.000 0.908 167 S CB 0.109 63.329 63.200 0.034 0.000 0.803 167 S HN 0.792 nan 8.310 nan 0.000 0.504 168 T N 4.257 118.827 114.554 0.027 0.000 2.902 168 T HA 0.258 4.605 4.350 -0.006 0.000 0.301 168 T C 0.425 175.105 174.700 -0.034 0.000 1.012 168 T CA 0.261 62.360 62.100 -0.000 0.000 1.151 168 T CB 0.502 69.367 68.868 -0.005 0.000 0.946 168 T HN 0.431 nan 8.240 nan 0.000 0.542 169 T N 0.012 114.531 114.554 -0.058 0.000 2.855 169 T HA 0.747 5.094 4.350 -0.006 0.000 0.281 169 T C -0.486 174.135 174.700 -0.132 0.000 1.007 169 T CA -1.105 60.962 62.100 -0.056 0.000 1.009 169 T CB 1.749 70.607 68.868 -0.016 0.000 0.983 169 T HN 0.628 nan 8.240 nan 0.000 0.455 170 A N 2.860 125.611 122.820 -0.115 0.000 2.318 170 A HA 0.778 5.094 4.320 -0.006 0.000 0.317 170 A C -0.059 177.600 177.584 0.124 0.000 1.159 170 A CA -1.005 50.931 52.037 -0.168 0.000 0.799 170 A CB 0.952 19.627 19.000 -0.541 0.000 1.194 170 A HN 0.930 nan 8.150 nan 0.000 0.479 171 R N 2.562 123.161 120.500 0.165 0.000 2.513 171 R HA 0.622 4.959 4.340 -0.006 0.000 0.301 171 R C -0.346 176.028 176.300 0.123 0.000 0.968 171 R CA -0.440 55.761 56.100 0.170 0.000 0.872 171 R CB 1.555 31.889 30.300 0.056 0.000 1.177 171 R HN 0.894 nan 8.270 nan 0.000 0.444 172 A N 2.711 125.505 122.820 -0.044 0.000 2.454 172 A HA 0.256 4.573 4.320 -0.006 0.000 0.260 172 A C -0.733 176.707 177.584 -0.239 0.000 1.106 172 A CA -0.141 51.626 52.037 -0.450 0.000 0.780 172 A CB 0.591 19.160 19.000 -0.718 0.000 1.044 172 A HN 0.668 nan 8.150 nan 0.000 0.498 173 E N 1.530 121.590 120.200 -0.233 0.000 2.448 173 E HA 0.514 4.860 4.350 -0.006 0.000 0.288 173 E C 0.497 177.013 176.600 -0.139 0.000 0.936 173 E CA -0.066 56.249 56.400 -0.141 0.000 0.809 173 E CB 0.699 30.350 29.700 -0.082 0.000 1.408 173 E HN 2.561 nan 8.360 nan 0.000 0.393 174 G N 1.843 110.563 108.800 -0.132 0.000 2.514 174 G HA2 -0.360 3.597 3.960 -0.006 0.000 0.265 174 G HA3 -0.360 3.597 3.960 -0.006 0.000 0.265 174 G C 0.693 175.513 174.900 -0.134 0.000 1.150 174 G CA 0.706 45.742 45.100 -0.106 0.000 0.959 174 G HN 1.009 nan 8.290 nan 0.000 0.556 175 D N 0.348 120.689 120.400 -0.099 0.000 2.434 175 D HA 0.607 5.244 4.640 -0.006 0.000 0.232 175 D C 0.646 176.884 176.300 -0.102 0.000 1.166 175 D CA 1.536 55.481 54.000 -0.092 0.000 0.830 175 D CB 0.058 40.833 40.800 -0.042 0.000 0.960 175 D HN 0.804 nan 8.370 nan 0.000 0.497 176 S N -1.515 114.086 115.700 -0.164 0.000 2.564 176 S HA 0.630 5.097 4.470 -0.006 0.000 0.274 176 S C -1.546 172.898 174.600 -0.259 0.000 1.124 176 S CA -0.788 57.336 58.200 -0.128 0.000 0.869 176 S CB 1.260 64.436 63.200 -0.041 0.000 1.105 176 S HN 0.519 nan 8.310 nan 0.000 0.472 177 W N 1.535 122.805 121.300 -0.050 0.000 2.417 177 W HA 0.595 5.252 4.660 -0.006 0.000 0.317 177 W C -0.692 175.727 176.519 -0.168 0.000 1.121 177 W CA -0.595 56.673 57.345 -0.129 0.000 1.208 177 W CB 0.894 30.215 29.460 -0.232 0.000 1.253 177 W HN 0.252 nan 8.180 nan 0.000 0.533 178 V N 5.369 125.320 119.914 0.062 0.000 2.357 178 V HA 0.315 4.431 4.120 -0.006 0.000 0.284 178 V C -0.420 175.625 176.094 -0.082 0.000 1.018 178 V CA -0.935 61.358 62.300 -0.011 0.000 0.841 178 V CB 0.790 32.610 31.823 -0.005 0.000 0.991 178 V HN 0.235 nan 8.190 nan 0.000 0.437 179 L N 5.523 126.662 121.223 -0.138 0.000 2.282 179 L HA 0.557 4.894 4.340 -0.006 0.000 0.288 179 L C 0.124 176.945 176.870 -0.082 0.000 1.033 179 L CA 0.141 54.824 54.840 -0.263 0.000 0.807 179 L CB 1.207 42.914 42.059 -0.586 0.000 1.209 179 L HN 0.582 nan 8.230 nan 0.000 0.423 180 N N 2.626 121.283 118.700 -0.071 0.000 2.410 180 N HA 0.807 5.544 4.740 -0.006 0.000 0.287 180 N C -0.289 175.249 175.510 0.047 0.000 1.044 180 N CA -0.213 52.858 53.050 0.035 0.000 0.881 180 N CB 2.568 41.067 38.487 0.020 0.000 1.405 180 N HN 0.749 nan 8.380 nan 0.000 0.490 181 G N 0.257 109.142 108.800 0.142 0.000 2.369 181 G HA2 0.046 4.002 3.960 -0.006 0.000 0.293 181 G HA3 0.046 4.002 3.960 -0.006 0.000 0.293 181 G C -1.640 173.377 174.900 0.196 0.000 1.301 181 G CA -0.689 44.485 45.100 0.123 0.000 0.913 181 G HN 0.287 nan 8.290 nan 0.000 0.540 182 T N 1.875 116.504 114.554 0.126 0.000 2.786 182 T HA 0.599 4.945 4.350 -0.006 0.000 0.283 182 T C -0.259 174.505 174.700 0.107 0.000 0.992 182 T CA -0.697 61.462 62.100 0.099 0.000 0.954 182 T CB 1.438 70.320 68.868 0.024 0.000 0.934 182 T HN 0.470 nan 8.240 nan 0.000 0.440 183 K N 1.959 122.444 120.400 0.141 0.000 2.118 183 K HA 0.817 5.134 4.320 -0.006 0.000 0.267 183 K C -0.218 176.408 176.600 0.044 0.000 0.991 183 K CA -0.666 55.696 56.287 0.126 0.000 0.916 183 K CB 1.689 34.306 32.500 0.196 0.000 1.041 183 K HN 0.680 nan 8.250 nan 0.000 0.455 184 A N 0.804 123.642 122.820 0.029 0.000 2.380 184 A HA 0.664 4.981 4.320 -0.006 0.000 0.315 184 A C -1.088 176.516 177.584 0.033 0.000 1.101 184 A CA -0.761 51.175 52.037 -0.168 0.000 0.771 184 A CB 0.243 18.996 19.000 -0.411 0.000 1.287 184 A HN 0.850 nan 8.150 nan 0.000 0.436 185 W N 0.318 121.696 121.300 0.129 0.000 4.706 185 W HA -0.139 4.517 4.660 -0.007 0.000 0.366 185 W C -0.253 176.373 176.519 0.179 0.000 1.382 185 W CA -0.426 57.008 57.345 0.149 0.000 0.832 185 W CB -1.619 27.933 29.460 0.152 0.000 2.504 185 W HN 0.395 nan 8.180 nan 0.000 1.403 186 I N 1.127 121.886 120.570 0.315 0.000 2.322 186 I HA 0.113 4.279 4.170 -0.006 0.000 0.292 186 I C 1.245 177.534 176.117 0.286 0.000 1.060 186 I CA -0.375 61.098 61.300 0.289 0.000 1.309 186 I CB -0.272 37.857 38.000 0.215 0.000 1.415 186 I HN -0.135 nan 8.210 nan 0.000 0.492 187 T N 7.383 122.117 114.554 0.298 0.000 2.888 187 T HA 0.086 4.432 4.350 -0.006 0.000 0.301 187 T C 0.902 175.750 174.700 0.247 0.000 1.001 187 T CA 0.130 62.395 62.100 0.275 0.000 1.147 187 T CB 0.072 69.096 68.868 0.259 0.000 0.931 187 T HN 0.601 nan 8.240 nan 0.000 0.541 188 N N 0.180 119.029 118.700 0.248 0.000 2.925 188 N HA -0.214 4.522 4.740 -0.006 0.000 0.244 188 N C 1.191 176.802 175.510 0.169 0.000 1.000 188 N CA 0.912 54.090 53.050 0.214 0.000 0.895 188 N CB -1.546 37.060 38.487 0.199 0.000 1.119 188 N HN 0.745 nan 8.380 nan 0.000 0.569 189 A N -0.553 122.394 122.820 0.212 0.000 1.917 189 A HA -0.132 4.185 4.320 -0.006 0.000 0.219 189 A C 1.873 179.513 177.584 0.093 0.000 1.182 189 A CA 1.873 54.007 52.037 0.161 0.000 0.633 189 A CB -0.708 18.419 19.000 0.212 0.000 0.819 189 A HN 0.466 nan 8.150 nan 0.000 0.448 190 W N -0.539 120.740 121.300 -0.035 0.000 2.905 190 W HA 0.210 4.866 4.660 -0.006 0.000 0.251 190 W C 1.518 177.940 176.519 -0.162 0.000 1.305 190 W CA 1.114 58.409 57.345 -0.083 0.000 1.465 190 W CB 0.129 29.548 29.460 -0.070 0.000 1.122 190 W HN 0.401 nan 8.180 nan 0.000 0.659 191 E N -0.756 119.420 120.200 -0.040 0.000 2.490 191 E HA 0.240 4.587 4.350 -0.006 0.000 0.209 191 E C 0.839 177.384 176.600 -0.091 0.000 0.971 191 E CA 0.041 56.315 56.400 -0.211 0.000 0.988 191 E CB -0.043 29.281 29.700 -0.626 0.000 1.029 191 E HN -0.051 nan 8.360 nan 0.000 0.496 192 A N 0.489 123.297 122.820 -0.019 0.000 2.407 192 A HA 0.305 4.622 4.320 -0.006 0.000 0.248 192 A C 0.815 178.425 177.584 0.044 0.000 1.082 192 A CA -0.119 51.935 52.037 0.028 0.000 0.785 192 A CB 0.531 19.553 19.000 0.036 0.000 1.020 192 A HN 0.093 nan 8.150 nan 0.000 0.489 193 S N 0.064 115.854 115.700 0.149 0.000 2.540 193 S HA 0.516 4.983 4.470 -0.006 0.000 0.218 193 S C 0.340 175.133 174.600 0.322 0.000 0.977 193 S CA 0.516 58.829 58.200 0.189 0.000 0.918 193 S CB -0.027 63.230 63.200 0.095 0.000 0.806 193 S HN 1.410 nan 8.310 nan 0.000 0.496 194 A N 0.742 123.705 122.820 0.239 0.000 2.599 194 A HA 0.823 5.140 4.320 -0.006 0.000 0.294 194 A C -1.631 175.998 177.584 0.075 0.000 1.055 194 A CA -0.418 51.756 52.037 0.227 0.000 0.683 194 A CB 0.757 19.894 19.000 0.228 0.000 1.278 194 A HN 0.409 nan 8.150 nan 0.000 0.412 195 A N 0.505 123.444 122.820 0.199 0.000 2.422 195 A HA 0.683 5.000 4.320 -0.006 0.000 0.302 195 A C -0.924 176.725 177.584 0.108 0.000 1.041 195 A CA -0.462 51.677 52.037 0.171 0.000 0.708 195 A CB 1.360 20.453 19.000 0.154 0.000 1.257 195 A HN 1.607 nan 8.150 nan 0.000 0.414 196 V N 2.689 122.665 119.914 0.102 0.000 2.427 196 V HA 0.373 4.489 4.120 -0.006 0.000 0.268 196 V C -0.115 175.770 176.094 -0.348 0.000 1.046 196 V CA -0.127 62.059 62.300 -0.189 0.000 0.970 196 V CB 0.753 32.496 31.823 -0.134 0.000 1.001 196 V HN 0.591 nan 8.190 nan 0.000 0.476 197 V N 5.887 125.532 119.914 -0.448 0.000 2.540 197 V HA 0.530 4.646 4.120 -0.006 0.000 0.302 197 V C -0.614 175.167 176.094 -0.522 0.000 1.035 197 V CA -0.619 61.473 62.300 -0.346 0.000 0.873 197 V CB 1.759 33.469 31.823 -0.189 0.000 0.992 197 V HN 0.636 nan 8.190 nan 0.000 0.428 198 F N 2.985 122.841 119.950 -0.156 0.000 2.411 198 F HA 0.795 5.319 4.527 -0.005 0.000 0.352 198 F C 0.493 176.258 175.800 -0.058 0.000 1.123 198 F CA -0.329 57.597 58.000 -0.123 0.000 1.044 198 F CB 1.725 40.618 39.000 -0.179 0.000 1.135 198 F HN 0.592 nan 8.300 nan 0.000 0.461 199 A N 1.838 124.745 122.820 0.145 0.000 2.414 199 A HA 0.623 4.939 4.320 -0.006 0.000 0.306 199 A C -0.556 177.087 177.584 0.098 0.000 1.054 199 A CA -0.807 51.270 52.037 0.066 0.000 0.724 199 A CB 1.487 20.423 19.000 -0.107 0.000 1.267 199 A HN 0.531 nan 8.150 nan 0.000 0.418 200 S N 0.534 116.265 115.700 0.050 0.000 2.488 200 S HA 0.324 4.791 4.470 -0.006 0.000 0.278 200 S C 1.209 175.841 174.600 0.054 0.000 1.259 200 S CA 0.409 58.637 58.200 0.048 0.000 1.061 200 S CB -0.082 63.137 63.200 0.033 0.000 0.910 200 S HN 0.996 nan 8.310 nan 0.000 0.491 201 T N 1.275 115.870 114.554 0.068 0.000 3.069 201 T HA 0.320 4.666 4.350 -0.006 0.000 0.252 201 T C 0.150 174.905 174.700 0.091 0.000 1.053 201 T CA -0.337 61.826 62.100 0.105 0.000 0.964 201 T CB 0.058 68.997 68.868 0.118 0.000 1.005 201 T HN 0.559 nan 8.240 nan 0.000 0.532 210 I N 2.386 122.969 120.570 0.023 0.000 2.493 210 I HA 0.698 4.865 4.170 -0.006 0.000 0.298 210 I C -0.282 175.824 176.117 -0.017 0.000 0.998 210 I CA -0.360 60.970 61.300 0.049 0.000 1.137 210 I CB 2.119 40.193 38.000 0.124 0.000 1.310 210 I HN 0.140 nan 8.210 nan 0.000 0.445 211 S N 3.101 118.749 115.700 -0.086 0.000 2.599 211 S HA 0.801 5.267 4.470 -0.006 0.000 0.294 211 S C -0.600 173.661 174.600 -0.565 0.000 1.094 211 S CA -0.739 57.226 58.200 -0.393 0.000 0.931 211 S CB 2.004 64.790 63.200 -0.691 0.000 1.093 211 S HN 0.681 nan 8.310 nan 0.000 0.488 212 A N 1.373 123.689 122.820 -0.840 0.000 2.301 212 A HA 0.839 5.155 4.320 -0.006 0.000 0.312 212 A C -1.227 175.597 177.584 -1.267 0.000 1.182 212 A CA -0.383 51.040 52.037 -1.024 0.000 0.826 212 A CB -0.036 18.456 19.000 -0.846 0.000 1.134 212 A HN 0.594 nan 8.150 nan 0.000 0.501 213 F N 0.950 120.498 119.950 -0.670 0.000 2.556 213 F HA 0.454 4.978 4.527 -0.006 0.000 0.314 213 F C -0.181 175.292 175.800 -0.545 0.000 1.106 213 F CA -0.542 57.118 58.000 -0.566 0.000 0.911 213 F CB 1.958 40.641 39.000 -0.528 0.000 1.190 213 F HN 0.344 nan 8.300 nan 0.000 0.448 214 L N 4.107 125.061 121.223 -0.448 0.000 2.278 214 L HA 0.537 4.873 4.340 -0.006 0.000 0.287 214 L C -0.720 175.891 176.870 -0.432 0.000 1.072 214 L CA -0.651 53.719 54.840 -0.784 0.000 0.819 214 L CB 0.623 41.640 42.059 -1.737 0.000 1.176 214 L HN 0.322 nan 8.230 nan 0.000 0.435 215 V N 5.180 125.031 119.914 -0.106 0.000 2.444 215 V HA 0.405 4.522 4.120 -0.006 0.000 0.294 215 V C -2.022 174.331 176.094 0.431 0.000 1.022 215 V CA -1.693 60.725 62.300 0.196 0.000 0.850 215 V CB 1.825 33.756 31.823 0.181 0.000 0.992 215 V HN 0.583 nan 8.190 nan 0.000 0.426 216 P HA 0.422 nan 4.420 nan 0.000 0.274 216 P C -1.002 176.425 177.300 0.212 0.000 1.231 216 P CA -0.453 62.866 63.100 0.366 0.000 0.790 216 P CB 0.968 32.806 31.700 0.230 0.000 0.951 217 M N 2.371 122.062 119.600 0.152 0.000 2.267 217 M HA 0.364 4.840 4.480 -0.006 0.000 0.289 217 M C -2.393 173.918 176.300 0.017 0.000 1.043 217 M CA -2.037 53.299 55.300 0.059 0.000 0.928 217 M CB 2.659 35.283 32.600 0.042 0.000 1.613 217 M HN 0.217 nan 8.290 nan 0.000 0.450 218 P HA 0.371 nan 4.420 nan 0.000 0.274 218 P C -0.773 176.526 177.300 -0.002 0.000 1.256 218 P CA -0.186 62.888 63.100 -0.043 0.000 0.795 218 P CB 1.221 32.876 31.700 -0.075 0.000 1.038 219 T N -0.491 114.058 114.554 -0.008 0.000 2.957 219 T HA 0.426 4.772 4.350 -0.006 0.000 0.336 219 T C -3.001 171.702 174.700 0.005 0.000 1.462 219 T CA -1.361 60.754 62.100 0.025 0.000 1.073 219 T CB 0.702 69.621 68.868 0.084 0.000 1.319 219 T HN 0.140 nan 8.240 nan 0.000 0.485 220 P HA 0.349 nan 4.420 nan 0.000 0.264 220 P C 0.868 178.178 177.300 0.017 0.000 1.193 220 P CA 1.172 64.275 63.100 0.005 0.000 0.763 220 P CB 0.296 32.003 31.700 0.012 0.000 0.810 221 G N 1.499 110.296 108.800 -0.005 0.000 2.176 221 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.253 221 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.253 221 G C -0.387 174.493 174.900 -0.033 0.000 0.979 221 G CA -0.048 45.056 45.100 0.007 0.000 0.641 221 G HN 0.606 nan 8.290 nan 0.000 0.530 222 L N 2.397 123.556 121.223 -0.107 0.000 2.325 222 L HA 0.837 5.173 4.340 -0.006 0.000 0.281 222 L C 0.390 177.105 176.870 -0.259 0.000 1.004 222 L CA 0.224 54.887 54.840 -0.295 0.000 0.823 222 L CB 1.685 43.577 42.059 -0.278 0.000 1.236 222 L HN 0.491 nan 8.230 nan 0.000 0.415 223 T N 2.619 116.998 114.554 -0.292 0.000 2.924 223 T HA 0.675 5.021 4.350 -0.006 0.000 0.291 223 T C -0.304 174.232 174.700 -0.273 0.000 1.045 223 T CA -0.911 61.044 62.100 -0.241 0.000 1.015 223 T CB 1.304 70.074 68.868 -0.163 0.000 1.103 223 T HN 0.505 nan 8.240 nan 0.000 0.496 224 L N 1.556 122.614 121.223 -0.274 0.000 2.309 224 L HA 0.632 4.968 4.340 -0.006 0.000 0.282 224 L C 1.273 178.093 176.870 -0.084 0.000 1.036 224 L CA -1.041 53.644 54.840 -0.258 0.000 0.806 224 L CB 1.280 43.002 42.059 -0.561 0.000 1.220 224 L HN 1.043 nan 8.230 nan 0.000 0.429 225 G N 1.028 109.831 108.800 0.005 0.000 2.651 225 G HA2 0.412 4.368 3.960 -0.006 0.000 0.260 225 G HA3 0.412 4.368 3.960 -0.006 0.000 0.260 225 G C -0.045 175.016 174.900 0.268 0.000 1.216 225 G CA -0.307 44.842 45.100 0.082 0.000 0.913 225 G HN 0.650 nan 8.290 nan 0.000 0.535 226 K N 0.319 120.829 120.400 0.183 0.000 2.355 226 K HA 0.255 4.571 4.320 -0.006 0.000 0.270 226 K C 0.611 177.268 176.600 0.094 0.000 1.003 226 K CA -0.097 56.287 56.287 0.162 0.000 0.957 226 K CB 0.051 32.579 32.500 0.047 0.000 0.939 226 K HN 0.620 nan 8.250 nan 0.000 0.482 227 K N 2.566 122.901 120.400 -0.109 0.000 2.451 227 K HA 0.013 4.330 4.320 -0.006 0.000 0.280 227 K C -0.121 176.447 176.600 -0.054 0.000 1.020 227 K CA -0.127 56.048 56.287 -0.187 0.000 1.008 227 K CB 0.473 32.692 32.500 -0.468 0.000 0.917 227 K HN 0.674 nan 8.250 nan 0.000 0.478 228 E N 2.091 122.313 120.200 0.037 0.000 2.398 228 E HA -0.066 4.280 4.350 -0.006 0.000 0.263 228 E C -0.476 176.179 176.600 0.093 0.000 1.046 228 E CA 0.105 56.558 56.400 0.087 0.000 0.908 228 E CB 0.648 30.467 29.700 0.198 0.000 0.963 228 E HN 0.412 nan 8.360 nan 0.000 0.431 229 D N 2.472 122.927 120.400 0.091 0.000 2.456 229 D HA 0.101 4.738 4.640 -0.006 0.000 0.219 229 D C -0.736 175.652 176.300 0.148 0.000 1.126 229 D CA -0.309 53.763 54.000 0.120 0.000 0.890 229 D CB 0.123 40.952 40.800 0.047 0.000 1.025 229 D HN 0.072 nan 8.370 nan 0.000 0.511 230 K N 2.704 123.200 120.400 0.161 0.000 2.098 230 K HA 0.192 4.508 4.320 -0.006 0.000 0.258 230 K C 0.937 177.549 176.600 0.019 0.000 0.973 230 K CA -0.932 55.403 56.287 0.079 0.000 0.898 230 K CB 2.084 34.617 32.500 0.055 0.000 1.057 230 K HN 0.246 nan 8.250 nan 0.000 0.447 231 L N 0.908 122.119 121.223 -0.019 0.000 2.079 231 L HA -0.053 4.283 4.340 -0.006 0.000 0.210 231 L C 0.649 177.468 176.870 -0.085 0.000 1.081 231 L CA 2.058 56.866 54.840 -0.052 0.000 0.752 231 L CB -0.283 41.731 42.059 -0.076 0.000 0.896 231 L HN 0.831 nan 8.230 nan 0.000 0.433 232 G N -2.365 106.376 108.800 -0.097 0.000 2.731 232 G HA2 0.358 4.314 3.960 -0.006 0.000 0.309 232 G HA3 0.358 4.314 3.960 -0.006 0.000 0.309 232 G C -0.088 174.754 174.900 -0.096 0.000 1.273 232 G CA -0.325 44.710 45.100 -0.109 0.000 0.798 232 G HN 0.717 nan 8.290 nan 0.000 0.509 233 I N -1.780 118.744 120.570 -0.077 0.000 3.906 233 I HA -0.297 3.870 4.170 -0.006 0.000 0.126 233 I C 1.179 177.276 176.117 -0.032 0.000 1.081 233 I CA 0.916 62.195 61.300 -0.036 0.000 2.733 233 I CB -0.952 37.055 38.000 0.011 0.000 1.518 233 I HN 0.522 nan 8.210 nan 0.000 0.341 234 R N 1.852 122.284 120.500 -0.113 0.000 2.189 234 R HA 0.003 4.340 4.340 -0.006 0.000 0.223 234 R C 2.320 178.582 176.300 -0.063 0.000 1.092 234 R CA 1.234 57.218 56.100 -0.192 0.000 0.989 234 R CB -0.251 29.707 30.300 -0.570 0.000 0.876 234 R HN 0.770 nan 8.270 nan 0.000 0.457 235 G N 0.708 109.492 108.800 -0.028 0.000 2.534 235 G HA2 -0.173 3.783 3.960 -0.006 0.000 0.217 235 G HA3 -0.173 3.783 3.960 -0.006 0.000 0.217 235 G C 0.480 175.460 174.900 0.134 0.000 1.128 235 G CA 0.327 45.450 45.100 0.039 0.000 0.784 235 G HN 0.359 nan 8.290 nan 0.000 0.542 236 S N 0.317 116.101 115.700 0.141 0.000 2.562 236 S HA 0.540 5.007 4.470 -0.006 0.000 0.275 236 S C 0.279 175.018 174.600 0.232 0.000 1.281 236 S CA -0.038 58.308 58.200 0.243 0.000 1.045 236 S CB 1.673 65.002 63.200 0.215 0.000 0.962 236 S HN 0.460 nan 8.310 nan 0.000 0.503 237 S N 2.191 118.050 115.700 0.265 0.000 2.584 237 S HA 0.613 5.080 4.470 -0.006 0.000 0.273 237 S C -0.354 174.384 174.600 0.230 0.000 1.311 237 S CA -0.602 57.713 58.200 0.191 0.000 1.034 237 S CB 0.504 63.815 63.200 0.184 0.000 0.939 237 S HN 0.847 nan 8.310 nan 0.000 0.513 238 T N 1.400 116.080 114.554 0.209 0.000 3.011 238 T HA 0.782 5.128 4.350 -0.006 0.000 0.303 238 T C -0.649 174.185 174.700 0.224 0.000 0.997 238 T CA -0.483 61.772 62.100 0.258 0.000 1.007 238 T CB 1.308 70.359 68.868 0.304 0.000 1.017 238 T HN 1.264 nan 8.240 nan 0.000 0.443 239 A N 3.071 126.031 122.820 0.233 0.000 2.605 239 A HA 0.748 5.065 4.320 -0.006 0.000 0.294 239 A C -1.128 176.517 177.584 0.100 0.000 1.062 239 A CA -1.071 51.083 52.037 0.195 0.000 0.682 239 A CB 1.021 20.273 19.000 0.420 0.000 1.278 239 A HN 0.602 nan 8.150 nan 0.000 0.410 240 N N -0.125 118.582 118.700 0.011 0.000 2.479 240 N HA 0.443 5.180 4.740 -0.006 0.000 0.257 240 N C -0.954 174.529 175.510 -0.045 0.000 1.232 240 N CA 0.104 53.129 53.050 -0.041 0.000 0.920 240 N CB 0.320 38.757 38.487 -0.084 0.000 1.105 240 N HN 0.446 nan 8.380 nan 0.000 0.444 241 L N 2.475 123.662 121.223 -0.061 0.000 2.287 241 L HA 0.489 4.826 4.340 -0.006 0.000 0.287 241 L C -0.381 176.325 176.870 -0.273 0.000 1.022 241 L CA -0.212 54.509 54.840 -0.199 0.000 0.814 241 L CB 0.867 42.849 42.059 -0.130 0.000 1.217 241 L HN 0.434 nan 8.230 nan 0.000 0.420 242 I N 4.136 124.464 120.570 -0.403 0.000 2.382 242 I HA 0.340 4.507 4.170 -0.006 0.000 0.285 242 I C -0.830 175.044 176.117 -0.405 0.000 1.007 242 I CA -0.220 60.921 61.300 -0.266 0.000 1.142 242 I CB 0.679 38.592 38.000 -0.146 0.000 1.289 242 I HN 0.270 nan 8.210 nan 0.000 0.453 243 F N 4.585 124.513 119.950 -0.037 0.000 2.404 243 F HA 0.433 4.956 4.527 -0.006 0.000 0.354 243 F C 0.528 176.308 175.800 -0.034 0.000 1.122 243 F CA -0.528 57.447 58.000 -0.040 0.000 1.080 243 F CB 1.154 40.123 39.000 -0.052 0.000 1.131 243 F HN 0.430 nan 8.300 nan 0.000 0.471 244 E N 2.896 123.164 120.200 0.112 0.000 2.325 244 E HA 0.193 4.540 4.350 -0.006 0.000 0.248 244 E C -1.109 175.526 176.600 0.059 0.000 0.912 244 E CA -0.529 55.909 56.400 0.063 0.000 0.782 244 E CB 0.592 30.303 29.700 0.019 0.000 1.264 244 E HN 0.676 nan 8.360 nan 0.000 0.417 245 D N 2.164 122.597 120.400 0.055 0.000 2.692 245 D HA -0.229 4.408 4.640 -0.006 0.000 0.233 245 D C -0.857 175.474 176.300 0.051 0.000 1.172 245 D CA 0.658 54.681 54.000 0.038 0.000 0.636 245 D CB -1.015 39.798 40.800 0.021 0.000 1.028 245 D HN 0.329 nan 8.370 nan 0.000 0.419 246 C N 1.388 120.743 119.300 0.092 0.000 2.566 246 C HA 0.408 4.864 4.460 -0.006 0.000 0.393 246 C C 0.676 175.704 174.990 0.063 0.000 1.309 246 C CA -0.530 58.560 59.018 0.119 0.000 1.801 246 C CB -0.403 27.517 27.740 0.300 0.000 2.493 246 C HN 0.233 nan 8.230 nan 0.000 0.575 247 R N 6.225 126.759 120.500 0.057 0.000 2.407 247 R HA 0.764 5.100 4.340 -0.006 0.000 0.303 247 R C -0.337 176.006 176.300 0.072 0.000 0.981 247 R CA -0.307 55.822 56.100 0.047 0.000 0.905 247 R CB 1.156 31.476 30.300 0.034 0.000 1.099 247 R HN 0.860 nan 8.270 nan 0.000 0.459 248 I N -0.982 119.642 120.570 0.089 0.000 2.865 248 I HA 0.593 4.759 4.170 -0.006 0.000 0.302 248 I C -2.712 173.509 176.117 0.174 0.000 1.140 248 I CA -3.346 58.035 61.300 0.135 0.000 1.021 248 I CB 2.490 40.568 38.000 0.129 0.000 1.233 248 I HN 0.316 nan 8.210 nan 0.000 0.427 249 P HA 0.094 nan 4.420 nan 0.000 0.269 249 P C 0.083 177.546 177.300 0.270 0.000 1.217 249 P CA -0.231 62.971 63.100 0.170 0.000 0.783 249 P CB 0.633 32.430 31.700 0.162 0.000 0.898 250 K N 1.553 122.048 120.400 0.157 0.000 2.103 250 K HA -0.150 4.166 4.320 -0.006 0.000 0.207 250 K C 1.088 177.930 176.600 0.403 0.000 1.048 250 K CA 1.759 58.164 56.287 0.197 0.000 0.930 250 K CB -0.864 31.612 32.500 -0.041 0.000 0.716 250 K HN 0.629 nan 8.250 nan 0.000 0.444 251 D N -0.197 120.347 120.400 0.241 0.000 2.338 251 D HA -0.013 4.624 4.640 -0.006 0.000 0.239 251 D C 0.841 177.236 176.300 0.158 0.000 1.095 251 D CA 0.232 54.345 54.000 0.188 0.000 0.888 251 D CB -0.006 40.877 40.800 0.138 0.000 0.899 251 D HN -0.163 nan 8.370 nan 0.000 0.525 252 S N 0.007 115.836 115.700 0.216 0.000 2.489 252 S HA 0.041 4.507 4.470 -0.006 0.000 0.228 252 S C 1.116 175.667 174.600 -0.080 0.000 0.995 252 S CA -0.442 57.809 58.200 0.086 0.000 0.934 252 S CB -0.073 63.237 63.200 0.184 0.000 0.771 252 S HN 0.461 nan 8.310 nan 0.000 0.522 253 I N 2.584 123.113 120.570 -0.068 0.000 2.618 253 I HA 0.104 4.270 4.170 -0.006 0.000 0.284 253 I C -0.560 175.331 176.117 -0.377 0.000 1.146 253 I CA -0.388 60.641 61.300 -0.451 0.000 1.425 253 I CB 0.567 38.310 38.000 -0.428 0.000 1.383 253 I HN 0.060 nan 8.210 nan 0.000 0.562 254 L N 9.143 130.055 121.223 -0.519 0.000 2.264 254 L HA 0.646 4.982 4.340 -0.006 0.000 0.289 254 L C 0.397 177.071 176.870 -0.326 0.000 1.044 254 L CA 0.978 55.596 54.840 -0.371 0.000 0.807 254 L CB 0.583 42.398 42.059 -0.407 0.000 1.192 254 L HN 0.935 nan 8.230 nan 0.000 0.425 255 G N 4.281 112.975 108.800 -0.176 0.000 2.569 255 G HA2 -0.193 3.764 3.960 -0.006 0.000 0.259 255 G HA3 -0.193 3.764 3.960 -0.006 0.000 0.259 255 G C -0.360 174.448 174.900 -0.153 0.000 1.263 255 G CA -0.109 44.910 45.100 -0.135 0.000 0.928 255 G HN 0.719 nan 8.290 nan 0.000 0.572 256 E N 1.272 121.390 120.200 -0.137 0.000 2.222 256 E HA 0.470 4.817 4.350 -0.006 0.000 0.272 256 E C -2.371 174.139 176.600 -0.150 0.000 0.982 256 E CA -1.657 54.683 56.400 -0.100 0.000 0.842 256 E CB 1.394 31.065 29.700 -0.047 0.000 1.144 256 E HN 0.233 nan 8.360 nan 0.000 0.397 257 P HA 0.021 nan 4.420 nan 0.000 0.264 257 P C 0.672 177.924 177.300 -0.080 0.000 1.193 257 P CA 0.891 63.923 63.100 -0.112 0.000 0.763 257 P CB 0.351 32.070 31.700 0.031 0.000 0.810 258 G N 2.866 111.607 108.800 -0.099 0.000 2.241 258 G HA2 -0.347 3.610 3.960 -0.006 0.000 0.244 258 G HA3 -0.347 3.610 3.960 -0.006 0.000 0.244 258 G C 0.977 175.841 174.900 -0.060 0.000 0.998 258 G CA 0.240 45.307 45.100 -0.054 0.000 0.621 258 G HN 0.478 nan 8.290 nan 0.000 0.519 259 M N 1.381 120.912 119.600 -0.115 0.000 2.630 259 M HA 0.126 4.603 4.480 -0.006 0.000 0.254 259 M C 2.538 178.747 176.300 -0.153 0.000 1.092 259 M CA 1.305 56.519 55.300 -0.143 0.000 1.087 259 M CB -0.247 32.224 32.600 -0.214 0.000 1.453 259 M HN 0.373 nan 8.290 nan 0.000 0.509 260 G N 0.373 109.116 108.800 -0.094 0.000 2.459 260 G HA2 -0.271 3.685 3.960 -0.006 0.000 0.217 260 G HA3 -0.271 3.685 3.960 -0.006 0.000 0.217 260 G C 1.241 176.168 174.900 0.044 0.000 1.183 260 G CA 0.521 45.638 45.100 0.029 0.000 0.776 260 G HN 0.430 nan 8.290 nan 0.000 0.552 261 F N 1.800 121.698 119.950 -0.086 0.000 2.126 261 F HA -0.078 4.446 4.527 -0.005 0.000 0.299 261 F C 2.914 178.636 175.800 -0.129 0.000 1.096 261 F CA 2.186 60.110 58.000 -0.125 0.000 1.255 261 F CB -0.161 38.787 39.000 -0.087 0.000 0.997 261 F HN 0.151 nan 8.300 nan 0.000 0.479 262 K N 0.759 121.137 120.400 -0.037 0.000 2.057 262 K HA -0.115 4.201 4.320 -0.006 0.000 0.206 262 K C 2.087 178.563 176.600 -0.207 0.000 1.050 262 K CA 1.657 57.879 56.287 -0.107 0.000 0.935 262 K CB -1.016 31.462 32.500 -0.037 0.000 0.715 262 K HN 0.572 nan 8.250 nan 0.000 0.439 263 I N 0.855 121.234 120.570 -0.320 0.000 2.179 263 I HA -0.185 3.982 4.170 -0.006 0.000 0.242 263 I C 2.806 178.877 176.117 -0.077 0.000 1.088 263 I CA 1.541 62.599 61.300 -0.403 0.000 1.357 263 I CB -0.539 37.161 38.000 -0.500 0.000 1.051 263 I HN 0.447 nan 8.210 nan 0.000 0.409 264 A N 0.475 123.143 122.820 -0.255 0.000 1.902 264 A HA -0.205 4.112 4.320 -0.006 0.000 0.217 264 A C 2.313 179.727 177.584 -0.283 0.000 1.181 264 A CA 1.523 53.276 52.037 -0.473 0.000 0.623 264 A CB -0.393 17.947 19.000 -1.100 0.000 0.818 264 A HN 0.273 nan 8.150 nan 0.000 0.443 265 M N -0.521 118.841 119.600 -0.397 0.000 2.156 265 M HA -0.095 4.381 4.480 -0.006 0.000 0.264 265 M C 2.194 178.407 176.300 -0.146 0.000 1.067 265 M CA 1.336 56.444 55.300 -0.321 0.000 1.131 265 M CB -1.496 30.869 32.600 -0.393 0.000 1.368 265 M HN 0.527 nan 8.290 nan 0.000 0.416 266 Q N -0.997 118.761 119.800 -0.069 0.000 2.224 266 Q HA -0.090 4.247 4.340 -0.006 0.000 0.203 266 Q C 1.906 177.943 176.000 0.061 0.000 0.970 266 Q CA 1.594 57.404 55.803 0.012 0.000 0.865 266 Q CB -0.167 28.659 28.738 0.147 0.000 0.922 266 Q HN 0.486 nan 8.270 nan 0.000 0.445 267 T N 1.223 115.828 114.554 0.085 0.000 2.812 267 T HA -0.038 4.309 4.350 -0.006 0.000 0.264 267 T C 1.832 176.503 174.700 -0.047 0.000 1.042 267 T CA 0.657 62.801 62.100 0.073 0.000 1.140 267 T CB -0.096 68.881 68.868 0.181 0.000 0.870 267 T HN 0.166 nan 8.240 nan 0.000 0.445 268 L N 1.108 122.274 121.223 -0.095 0.000 2.131 268 L HA -0.132 4.205 4.340 -0.006 0.000 0.210 268 L C 2.406 179.262 176.870 -0.024 0.000 1.092 268 L CA 0.997 55.768 54.840 -0.114 0.000 0.759 268 L CB -0.589 41.403 42.059 -0.112 0.000 0.903 268 L HN 0.191 nan 8.230 nan 0.000 0.435 269 D N -0.041 120.364 120.400 0.008 0.000 2.104 269 D HA -0.217 4.420 4.640 -0.006 0.000 0.194 269 D C 2.295 178.776 176.300 0.301 0.000 0.994 269 D CA 1.549 55.609 54.000 0.101 0.000 0.830 269 D CB -0.126 40.635 40.800 -0.066 0.000 0.959 269 D HN 0.363 nan 8.370 nan 0.000 0.452 270 M N 0.274 120.030 119.600 0.259 0.000 2.099 270 M HA -0.017 4.460 4.480 -0.006 0.000 0.262 270 M C 2.457 178.913 176.300 0.261 0.000 1.067 270 M CA 1.537 56.977 55.300 0.235 0.000 1.124 270 M CB -0.562 32.097 32.600 0.098 0.000 1.353 270 M HN 0.001 nan 8.290 nan 0.000 0.410 271 G N 0.403 109.272 108.800 0.114 0.000 2.442 271 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.219 271 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.219 271 G C 1.638 176.570 174.900 0.052 0.000 1.141 271 G CA 0.838 45.963 45.100 0.042 0.000 0.763 271 G HN 0.377 nan 8.290 nan 0.000 0.554 272 R N -0.284 120.254 120.500 0.062 0.000 2.120 272 R HA 0.050 4.386 4.340 -0.006 0.000 0.234 272 R C 2.519 178.871 176.300 0.087 0.000 1.123 272 R CA 0.920 57.055 56.100 0.059 0.000 0.975 272 R CB -0.279 30.061 30.300 0.065 0.000 0.866 272 R HN 0.433 nan 8.270 nan 0.000 0.446 273 I N -0.690 119.968 120.570 0.147 0.000 2.252 273 I HA -0.146 4.021 4.170 -0.006 0.000 0.245 273 I C 2.485 178.633 176.117 0.052 0.000 1.102 273 I CA 1.325 62.709 61.300 0.140 0.000 1.385 273 I CB -0.609 37.536 38.000 0.242 0.000 1.064 273 I HN 0.298 nan 8.210 nan 0.000 0.414 274 G N 1.600 110.448 108.800 0.079 0.000 2.440 274 G HA2 -0.199 3.757 3.960 -0.006 0.000 0.218 274 G HA3 -0.199 3.757 3.960 -0.006 0.000 0.218 274 G C 1.578 176.436 174.900 -0.070 0.000 1.154 274 G CA 0.521 45.575 45.100 -0.076 0.000 0.767 274 G HN 0.178 nan 8.290 nan 0.000 0.552 275 I N 1.821 122.381 120.570 -0.018 0.000 2.315 275 I HA -0.045 4.121 4.170 -0.006 0.000 0.248 275 I C 3.232 179.365 176.117 0.027 0.000 1.117 275 I CA 0.926 62.230 61.300 0.007 0.000 1.404 275 I CB -1.320 36.681 38.000 0.002 0.000 1.071 275 I HN 0.253 nan 8.210 nan 0.000 0.419 276 A N 0.643 123.475 122.820 0.021 0.000 1.908 276 A HA -0.197 4.119 4.320 -0.006 0.000 0.218 276 A C 2.578 180.160 177.584 -0.003 0.000 1.181 276 A CA 2.295 54.343 52.037 0.019 0.000 0.627 276 A CB -0.783 18.237 19.000 0.033 0.000 0.818 276 A HN 0.437 nan 8.150 nan 0.000 0.445 277 S N -0.777 114.902 115.700 -0.035 0.000 2.383 277 S HA -0.181 4.285 4.470 -0.006 0.000 0.227 277 S C 2.089 176.658 174.600 -0.053 0.000 1.026 277 S CA 1.241 59.407 58.200 -0.057 0.000 0.981 277 S CB -0.289 62.818 63.200 -0.155 0.000 0.818 277 S HN 0.713 nan 8.310 nan 0.000 0.472 278 Q N 1.062 120.834 119.800 -0.046 0.000 2.079 278 Q HA -0.092 4.244 4.340 -0.006 0.000 0.200 278 Q C 2.262 178.259 176.000 -0.005 0.000 0.974 278 Q CA 1.370 57.161 55.803 -0.020 0.000 0.840 278 Q CB -0.318 28.432 28.738 0.020 0.000 0.898 278 Q HN 0.558 nan 8.270 nan 0.000 0.430 279 A N 0.913 123.738 122.820 0.009 0.000 1.933 279 A HA -0.143 4.173 4.320 -0.006 0.000 0.218 279 A C 2.080 179.655 177.584 -0.016 0.000 1.175 279 A CA 1.101 53.141 52.037 0.005 0.000 0.628 279 A CB -0.664 18.347 19.000 0.018 0.000 0.814 279 A HN 0.435 nan 8.150 nan 0.000 0.444 280 L N -0.697 120.513 121.223 -0.022 0.000 2.079 280 L HA -0.146 4.190 4.340 -0.006 0.000 0.210 280 L C 2.804 179.653 176.870 -0.035 0.000 1.081 280 L CA 1.169 55.989 54.840 -0.033 0.000 0.752 280 L CB -0.920 41.118 42.059 -0.035 0.000 0.896 280 L HN 0.477 nan 8.230 nan 0.000 0.433 281 G N 0.293 109.072 108.800 -0.034 0.000 2.402 281 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.216 281 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.216 281 G C 1.609 176.459 174.900 -0.084 0.000 1.162 281 G CA 0.578 45.653 45.100 -0.042 0.000 0.777 281 G HN 0.254 nan 8.290 nan 0.000 0.539 282 I N 1.404 121.923 120.570 -0.085 0.000 2.142 282 I HA -0.197 3.970 4.170 -0.006 0.000 0.240 282 I C 3.326 179.351 176.117 -0.153 0.000 1.078 282 I CA 1.085 62.306 61.300 -0.131 0.000 1.343 282 I CB -0.269 37.699 38.000 -0.054 0.000 1.046 282 I HN 0.244 nan 8.210 nan 0.000 0.405 283 A N 0.130 122.905 122.820 -0.075 0.000 1.883 283 A HA -0.316 4.000 4.320 -0.006 0.000 0.217 283 A C 2.234 179.782 177.584 -0.061 0.000 1.186 283 A CA 2.178 54.184 52.037 -0.051 0.000 0.624 283 A CB -0.733 18.250 19.000 -0.027 0.000 0.822 283 A HN 0.447 nan 8.150 nan 0.000 0.444 284 Q N -0.805 118.961 119.800 -0.058 0.000 2.050 284 Q HA -0.143 4.194 4.340 -0.006 0.000 0.202 284 Q C 2.131 178.111 176.000 -0.034 0.000 0.980 284 Q CA 2.600 58.383 55.803 -0.034 0.000 0.840 284 Q CB -0.905 27.826 28.738 -0.012 0.000 0.898 284 Q HN 0.533 nan 8.270 nan 0.000 0.424 285 T N -0.841 113.660 114.554 -0.088 0.000 2.821 285 T HA -0.009 4.337 4.350 -0.006 0.000 0.267 285 T C 1.558 176.168 174.700 -0.151 0.000 1.046 285 T CA 1.259 63.302 62.100 -0.095 0.000 1.139 285 T CB -0.412 68.353 68.868 -0.172 0.000 0.871 285 T HN 0.449 nan 8.240 nan 0.000 0.454 286 A N 1.240 123.911 122.820 -0.249 0.000 1.902 286 A HA 0.020 4.337 4.320 -0.006 0.000 0.217 286 A C 2.189 179.794 177.584 0.035 0.000 1.181 286 A CA 1.528 53.538 52.037 -0.045 0.000 0.623 286 A CB -0.869 18.126 19.000 -0.008 0.000 0.818 286 A HN 0.507 nan 8.150 nan 0.000 0.443 287 L N 0.259 121.488 121.223 0.010 0.000 2.046 287 L HA -0.161 4.176 4.340 -0.006 0.000 0.208 287 L C 1.608 178.504 176.870 0.043 0.000 1.077 287 L CA 2.528 57.385 54.840 0.028 0.000 0.747 287 L CB -0.826 41.240 42.059 0.012 0.000 0.896 287 L HN 0.341 nan 8.230 nan 0.000 0.432 288 D N -0.990 119.435 120.400 0.042 0.000 2.123 288 D HA -0.251 4.385 4.640 -0.006 0.000 0.196 288 D C 2.415 178.764 176.300 0.081 0.000 0.992 288 D CA 1.585 55.619 54.000 0.057 0.000 0.833 288 D CB -0.788 40.051 40.800 0.066 0.000 0.954 288 D HN 0.571 nan 8.370 nan 0.000 0.455 289 C N 1.107 120.470 119.300 0.105 0.000 2.432 289 C HA -0.014 4.443 4.460 -0.006 0.000 0.277 289 C C 2.890 177.955 174.990 0.124 0.000 1.249 289 C CA 1.496 60.591 59.018 0.128 0.000 1.725 289 C CB -1.072 26.769 27.740 0.169 0.000 2.028 289 C HN 0.327 nan 8.230 nan 0.000 0.477 290 A N -0.079 122.802 122.820 0.102 0.000 1.902 290 A HA -0.059 4.257 4.320 -0.006 0.000 0.217 290 A C 2.372 180.036 177.584 0.132 0.000 1.181 290 A CA 2.311 54.414 52.037 0.110 0.000 0.623 290 A CB -0.900 18.145 19.000 0.076 0.000 0.818 290 A HN 0.499 nan 8.150 nan 0.000 0.443 291 V N 0.322 120.293 119.914 0.095 0.000 2.307 291 V HA -0.248 3.868 4.120 -0.006 0.000 0.245 291 V C 2.363 178.502 176.094 0.075 0.000 1.045 291 V CA 2.352 64.697 62.300 0.075 0.000 1.024 291 V CB -1.034 30.820 31.823 0.050 0.000 0.651 291 V HN 0.661 nan 8.190 nan 0.000 0.449 292 N N -1.045 117.706 118.700 0.084 0.000 2.120 292 N HA -0.210 4.526 4.740 -0.006 0.000 0.188 292 N C 1.764 177.326 175.510 0.086 0.000 1.024 292 N CA 1.607 54.700 53.050 0.071 0.000 0.852 292 N CB -0.315 38.216 38.487 0.074 0.000 1.003 292 N HN 0.562 nan 8.380 nan 0.000 0.424 293 Y N 0.894 121.207 120.300 0.020 0.000 2.070 293 Y HA -0.164 4.383 4.550 -0.006 0.000 0.280 293 Y C 2.220 178.129 175.900 0.016 0.000 1.148 293 Y CA 1.934 60.045 58.100 0.018 0.000 1.125 293 Y CB -0.772 37.700 38.460 0.020 0.000 0.975 293 Y HN 0.120 nan 8.280 nan 0.000 0.492 294 A N -0.028 122.853 122.820 0.101 0.000 2.019 294 A HA -0.162 4.154 4.320 -0.006 0.000 0.219 294 A C 2.042 179.604 177.584 -0.037 0.000 1.164 294 A CA 1.760 53.814 52.037 0.028 0.000 0.644 294 A CB -0.542 18.515 19.000 0.095 0.000 0.805 294 A HN 0.573 nan 8.150 nan 0.000 0.449 295 E N 0.060 120.243 120.200 -0.029 0.000 2.208 295 E HA -0.092 4.254 4.350 -0.006 0.000 0.193 295 E C 1.044 177.600 176.600 -0.072 0.000 0.988 295 E CA 0.783 57.162 56.400 -0.034 0.000 0.828 295 E CB -0.171 29.521 29.700 -0.014 0.000 0.763 295 E HN 0.655 nan 8.360 nan 0.000 0.478 296 N N 0.521 119.142 118.700 -0.132 0.000 2.348 296 N HA -0.022 4.715 4.740 -0.006 0.000 0.183 296 N C 0.642 176.019 175.510 -0.222 0.000 1.094 296 N CA -0.027 52.931 53.050 -0.153 0.000 0.885 296 N CB 0.528 38.933 38.487 -0.136 0.000 1.065 296 N HN -0.084 nan 8.380 nan 0.000 0.472 297 R N 1.671 121.959 120.500 -0.353 0.000 2.347 297 R HA 0.178 4.514 4.340 -0.006 0.000 0.304 297 R C -0.296 175.909 176.300 -0.159 0.000 1.072 297 R CA 0.200 56.092 56.100 -0.346 0.000 0.980 297 R CB 0.184 30.131 30.300 -0.588 0.000 0.986 297 R HN -0.123 nan 8.270 nan 0.000 0.448 298 M N 3.086 122.620 119.600 -0.109 0.000 2.363 298 M HA 0.604 5.081 4.480 -0.006 0.000 0.343 298 M C -0.531 175.744 176.300 -0.042 0.000 1.165 298 M CA -0.734 54.531 55.300 -0.058 0.000 1.046 298 M CB 1.498 34.064 32.600 -0.057 0.000 1.648 298 M HN 0.744 nan 8.290 nan 0.000 0.452 299 A N 1.978 124.800 122.820 0.004 0.000 2.547 299 A HA 0.730 5.046 4.320 -0.006 0.000 0.297 299 A C -0.734 176.931 177.584 0.136 0.000 1.056 299 A CA -0.694 51.349 52.037 0.010 0.000 0.688 299 A CB 0.614 19.683 19.000 0.115 0.000 1.282 299 A HN 0.788 nan 8.150 nan 0.000 0.400 300 F N 0.722 120.663 119.950 -0.015 0.000 3.019 300 F HA -0.202 4.322 4.527 -0.006 0.000 0.259 300 F C 1.698 177.489 175.800 -0.016 0.000 0.976 300 F CA 2.005 59.996 58.000 -0.015 0.000 0.876 300 F CB -1.189 37.803 39.000 -0.015 0.000 0.784 300 F HN 2.126 nan 8.300 nan 0.000 0.786 301 G N -1.871 106.972 108.800 0.071 0.000 2.194 301 G HA2 0.182 4.139 3.960 -0.006 0.000 0.236 301 G HA3 0.182 4.139 3.960 -0.006 0.000 0.236 301 G C 0.082 175.000 174.900 0.031 0.000 0.987 301 G CA -0.049 45.077 45.100 0.044 0.000 0.635 301 G HN 1.701 nan 8.290 nan 0.000 0.520 302 A N -0.701 122.143 122.820 0.040 0.000 2.602 302 A HA 0.889 5.205 4.320 -0.006 0.000 0.290 302 A C -3.067 174.526 177.584 0.015 0.000 1.114 302 A CA -0.848 51.202 52.037 0.023 0.000 0.683 302 A CB 0.904 19.921 19.000 0.028 0.000 1.281 302 A HN 0.113 nan 8.150 nan 0.000 0.416 303 P HA 0.163 nan 4.420 nan 0.000 0.266 303 P C 0.873 178.178 177.300 0.008 0.000 1.193 303 P CA -0.025 63.067 63.100 -0.014 0.000 0.770 303 P CB 0.345 32.034 31.700 -0.017 0.000 0.836 304 L N 1.357 122.581 121.223 0.002 0.000 2.127 304 L HA -0.181 4.156 4.340 -0.006 0.000 0.211 304 L C 2.124 179.015 176.870 0.035 0.000 1.089 304 L CA 2.165 57.025 54.840 0.034 0.000 0.757 304 L CB -1.317 40.769 42.059 0.046 0.000 0.899 304 L HN 0.498 nan 8.230 nan 0.000 0.434 305 T N -4.444 110.125 114.554 0.025 0.000 3.098 305 T HA -0.096 4.251 4.350 -0.006 0.000 0.266 305 T C 1.771 176.488 174.700 0.029 0.000 1.145 305 T CA 0.630 62.749 62.100 0.032 0.000 1.092 305 T CB -0.160 68.723 68.868 0.025 0.000 0.908 305 T HN 0.097 nan 8.240 nan 0.000 0.526 306 K N 0.407 120.821 120.400 0.023 0.000 2.305 306 K HA 0.347 4.663 4.320 -0.006 0.000 0.199 306 K C 0.930 177.537 176.600 0.010 0.000 1.047 306 K CA 0.032 56.330 56.287 0.018 0.000 0.976 306 K CB -0.586 31.924 32.500 0.016 0.000 0.765 306 K HN 0.604 nan 8.250 nan 0.000 0.474 307 L N 2.158 123.387 121.223 0.011 0.000 2.360 307 L HA 0.131 4.468 4.340 -0.006 0.000 0.276 307 L C 1.837 178.696 176.870 -0.018 0.000 1.121 307 L CA -0.058 54.773 54.840 -0.014 0.000 0.845 307 L CB 0.538 42.592 42.059 -0.009 0.000 1.143 307 L HN 0.206 nan 8.230 nan 0.000 0.452 308 Q N 2.037 121.799 119.800 -0.062 0.000 2.096 308 Q HA -0.226 4.111 4.340 -0.006 0.000 0.208 308 Q C 2.072 177.980 176.000 -0.154 0.000 0.993 308 Q CA 2.278 58.016 55.803 -0.109 0.000 0.862 308 Q CB -0.142 28.454 28.738 -0.236 0.000 0.915 308 Q HN 0.870 nan 8.270 nan 0.000 0.416 309 V N -1.447 118.359 119.914 -0.180 0.000 2.407 309 V HA -0.225 3.891 4.120 -0.006 0.000 0.248 309 V C 2.096 178.207 176.094 0.028 0.000 1.055 309 V CA 1.397 63.616 62.300 -0.135 0.000 1.049 309 V CB -0.714 31.044 31.823 -0.108 0.000 0.662 309 V HN 0.230 nan 8.190 nan 0.000 0.455 310 I N 0.574 121.166 120.570 0.035 0.000 2.226 310 I HA -0.214 3.953 4.170 -0.006 0.000 0.245 310 I C 2.871 179.056 176.117 0.113 0.000 1.100 310 I CA 1.931 63.275 61.300 0.073 0.000 1.374 310 I CB -1.367 36.669 38.000 0.060 0.000 1.057 310 I HN 0.454 nan 8.210 nan 0.000 0.413 311 Q N -0.206 119.675 119.800 0.136 0.000 2.084 311 Q HA -0.199 4.138 4.340 -0.006 0.000 0.202 311 Q C 2.290 178.435 176.000 0.242 0.000 0.978 311 Q CA 1.530 57.436 55.803 0.172 0.000 0.844 311 Q CB -0.197 28.652 28.738 0.186 0.000 0.898 311 Q HN 0.289 nan 8.270 nan 0.000 0.426 312 F N 1.263 121.218 119.950 0.008 0.000 2.102 312 F HA -0.187 4.336 4.527 -0.006 0.000 0.298 312 F C 2.115 177.922 175.800 0.012 0.000 1.105 312 F CA 1.267 59.272 58.000 0.008 0.000 1.239 312 F CB -0.359 38.645 39.000 0.006 0.000 0.991 312 F HN -0.037 nan 8.300 nan 0.000 0.474 313 K N 0.104 120.635 120.400 0.217 0.000 2.020 313 K HA -0.212 4.104 4.320 -0.006 0.000 0.212 313 K C 2.115 178.764 176.600 0.082 0.000 1.050 313 K CA 1.751 58.112 56.287 0.124 0.000 0.929 313 K CB -0.702 31.859 32.500 0.102 0.000 0.714 313 K HN 0.256 nan 8.250 nan 0.000 0.443 314 L N 0.277 121.548 121.223 0.081 0.000 2.083 314 L HA -0.188 4.149 4.340 -0.006 0.000 0.209 314 L C 2.585 179.469 176.870 0.023 0.000 1.083 314 L CA 1.059 55.931 54.840 0.052 0.000 0.752 314 L CB -0.546 41.547 42.059 0.056 0.000 0.899 314 L HN 0.259 nan 8.230 nan 0.000 0.433 315 A N -0.185 122.640 122.820 0.009 0.000 1.898 315 A HA -0.206 4.111 4.320 -0.006 0.000 0.216 315 A C 1.901 179.454 177.584 -0.051 0.000 1.181 315 A CA 1.806 53.817 52.037 -0.044 0.000 0.620 315 A CB -0.443 18.489 19.000 -0.113 0.000 0.819 315 A HN 0.324 nan 8.150 nan 0.000 0.442 316 D N -0.293 120.084 120.400 -0.038 0.000 2.117 316 D HA -0.138 4.498 4.640 -0.006 0.000 0.197 316 D C 2.001 178.295 176.300 -0.010 0.000 0.987 316 D CA 1.402 55.386 54.000 -0.027 0.000 0.829 316 D CB -0.383 40.416 40.800 -0.002 0.000 0.961 316 D HN 0.490 nan 8.370 nan 0.000 0.460 317 M N 0.593 120.197 119.600 0.007 0.000 2.065 317 M HA -0.171 4.305 4.480 -0.006 0.000 0.259 317 M C 2.328 178.623 176.300 -0.009 0.000 1.069 317 M CA 1.778 57.084 55.300 0.010 0.000 1.110 317 M CB -0.243 32.372 32.600 0.025 0.000 1.328 317 M HN -0.008 nan 8.290 nan 0.000 0.405 318 A N 0.060 122.872 122.820 -0.015 0.000 1.902 318 A HA -0.155 4.161 4.320 -0.006 0.000 0.217 318 A C 2.101 179.659 177.584 -0.043 0.000 1.181 318 A CA 1.418 53.438 52.037 -0.028 0.000 0.623 318 A CB -0.843 18.142 19.000 -0.026 0.000 0.818 318 A HN 0.429 nan 8.150 nan 0.000 0.443 319 L N -0.101 121.095 121.223 -0.045 0.000 2.017 319 L HA -0.083 4.254 4.340 -0.006 0.000 0.208 319 L C 2.699 179.540 176.870 -0.049 0.000 1.073 319 L CA 2.316 57.125 54.840 -0.051 0.000 0.745 319 L CB -0.970 41.057 42.059 -0.054 0.000 0.894 319 L HN 0.346 nan 8.230 nan 0.000 0.432 320 A N -0.969 121.829 122.820 -0.037 0.000 1.972 320 A HA -0.190 4.127 4.320 -0.006 0.000 0.219 320 A C 2.205 179.762 177.584 -0.044 0.000 1.169 320 A CA 1.948 53.966 52.037 -0.032 0.000 0.635 320 A CB -0.876 18.114 19.000 -0.016 0.000 0.810 320 A HN 0.502 nan 8.150 nan 0.000 0.446 321 L N -0.244 120.949 121.223 -0.050 0.000 2.095 321 L HA 0.010 4.347 4.340 -0.006 0.000 0.204 321 L C 2.049 178.856 176.870 -0.104 0.000 1.080 321 L CA 2.147 56.948 54.840 -0.065 0.000 0.759 321 L CB -0.685 41.342 42.059 -0.053 0.000 0.914 321 L HN 0.474 nan 8.230 nan 0.000 0.439 322 E N -1.045 119.090 120.200 -0.107 0.000 2.106 322 E HA -0.181 4.166 4.350 -0.006 0.000 0.192 322 E C 2.205 178.709 176.600 -0.160 0.000 0.984 322 E CA 1.143 57.453 56.400 -0.150 0.000 0.806 322 E CB -0.139 29.489 29.700 -0.120 0.000 0.750 322 E HN 0.504 nan 8.360 nan 0.000 0.458 323 S N 0.476 116.110 115.700 -0.110 0.000 2.359 323 S HA -0.188 4.278 4.470 -0.006 0.000 0.224 323 S C 2.103 176.645 174.600 -0.096 0.000 1.035 323 S CA 1.256 59.401 58.200 -0.091 0.000 1.018 323 S CB -0.137 63.027 63.200 -0.060 0.000 0.876 323 S HN 0.348 nan 8.310 nan 0.000 0.448 324 A N 1.465 124.230 122.820 -0.092 0.000 1.933 324 A HA -0.068 4.249 4.320 -0.006 0.000 0.218 324 A C 2.159 179.667 177.584 -0.126 0.000 1.175 324 A CA 1.662 53.651 52.037 -0.080 0.000 0.628 324 A CB -0.681 18.284 19.000 -0.060 0.000 0.814 324 A HN 0.614 nan 8.150 nan 0.000 0.444 325 R N -0.271 120.101 120.500 -0.212 0.000 2.073 325 R HA -0.073 4.263 4.340 -0.006 0.000 0.234 325 R C 1.981 177.992 176.300 -0.482 0.000 1.134 325 R CA 1.643 57.508 56.100 -0.392 0.000 0.952 325 R CB -0.435 29.544 30.300 -0.535 0.000 0.850 325 R HN 0.512 nan 8.270 nan 0.000 0.433 326 L N 0.692 121.699 121.223 -0.360 0.000 2.046 326 L HA -0.206 4.131 4.340 -0.006 0.000 0.208 326 L C 2.474 179.313 176.870 -0.053 0.000 1.077 326 L CA 1.148 55.860 54.840 -0.214 0.000 0.747 326 L CB -0.443 41.535 42.059 -0.135 0.000 0.896 326 L HN 0.286 nan 8.230 nan 0.000 0.432 327 L N -0.806 120.389 121.223 -0.047 0.000 2.079 327 L HA -0.214 4.123 4.340 -0.006 0.000 0.210 327 L C 2.604 179.505 176.870 0.052 0.000 1.081 327 L CA 1.454 56.300 54.840 0.010 0.000 0.752 327 L CB -0.815 41.244 42.059 0.001 0.000 0.896 327 L HN 0.293 nan 8.230 nan 0.000 0.433 328 T N -1.657 112.923 114.554 0.043 0.000 2.737 328 T HA -0.164 4.183 4.350 -0.006 0.000 0.265 328 T C 1.451 176.310 174.700 0.265 0.000 1.038 328 T CA 1.140 63.315 62.100 0.124 0.000 1.144 328 T CB -0.267 68.665 68.868 0.106 0.000 0.866 328 T HN 0.307 nan 8.240 nan 0.000 0.434 329 W N 2.171 123.466 121.300 -0.009 0.000 2.358 329 W HA 0.077 4.733 4.660 -0.006 0.000 0.303 329 W C 2.543 179.055 176.519 -0.011 0.000 1.208 329 W CA -0.021 57.318 57.345 -0.010 0.000 1.274 329 W CB -1.046 28.405 29.460 -0.014 0.000 1.138 329 W HN 0.222 nan 8.180 nan 0.000 0.515 330 R N 0.689 121.325 120.500 0.226 0.000 2.094 330 R HA -0.220 4.116 4.340 -0.006 0.000 0.239 330 R C 2.244 178.597 176.300 0.088 0.000 1.137 330 R CA 2.583 58.757 56.100 0.124 0.000 0.943 330 R CB -0.771 29.584 30.300 0.091 0.000 0.850 330 R HN 0.038 nan 8.270 nan 0.000 0.433 331 A N 0.595 123.470 122.820 0.092 0.000 1.902 331 A HA -0.108 4.208 4.320 -0.006 0.000 0.217 331 A C 2.422 179.973 177.584 -0.055 0.000 1.181 331 A CA 1.801 53.874 52.037 0.061 0.000 0.623 331 A CB -0.927 18.132 19.000 0.099 0.000 0.818 331 A HN 0.609 nan 8.150 nan 0.000 0.443 332 A N -0.485 122.346 122.820 0.017 0.000 1.883 332 A HA -0.185 4.131 4.320 -0.006 0.000 0.217 332 A C 2.279 179.830 177.584 -0.055 0.000 1.186 332 A CA 2.038 54.079 52.037 0.007 0.000 0.624 332 A CB -0.573 18.467 19.000 0.067 0.000 0.822 332 A HN 0.541 nan 8.150 nan 0.000 0.444 333 M N -0.821 118.763 119.600 -0.027 0.000 2.229 333 M HA -0.038 4.439 4.480 -0.006 0.000 0.264 333 M C 2.088 178.361 176.300 -0.045 0.000 1.063 333 M CA 1.041 56.318 55.300 -0.040 0.000 1.114 333 M CB -0.416 32.173 32.600 -0.019 0.000 1.387 333 M HN 0.368 nan 8.290 nan 0.000 0.420 334 L N 0.204 121.407 121.223 -0.034 0.000 1.994 334 L HA -0.244 4.092 4.340 -0.006 0.000 0.208 334 L C 2.579 179.420 176.870 -0.048 0.000 1.071 334 L CA 1.517 56.358 54.840 0.002 0.000 0.745 334 L CB -0.661 41.449 42.059 0.086 0.000 0.892 334 L HN 0.283 nan 8.230 nan 0.000 0.431 335 K N 0.156 120.373 120.400 -0.306 0.000 2.032 335 K HA -0.233 4.084 4.320 -0.006 0.000 0.209 335 K C 1.653 178.111 176.600 -0.237 0.000 1.048 335 K CA 2.039 58.005 56.287 -0.535 0.000 0.927 335 K CB -0.138 31.599 32.500 -1.272 0.000 0.712 335 K HN 0.201 nan 8.250 nan 0.000 0.441 336 D N 0.416 120.716 120.400 -0.167 0.000 2.263 336 D HA -0.110 4.527 4.640 -0.006 0.000 0.208 336 D C 0.793 177.061 176.300 -0.052 0.000 0.971 336 D CA 0.776 54.727 54.000 -0.083 0.000 0.867 336 D CB -0.116 40.660 40.800 -0.040 0.000 0.929 336 D HN 0.328 nan 8.370 nan 0.000 0.492 337 N N 0.873 119.549 118.700 -0.040 0.000 2.251 337 N HA -0.011 4.725 4.740 -0.006 0.000 0.217 337 N C -0.166 175.343 175.510 -0.002 0.000 1.124 337 N CA -0.003 53.037 53.050 -0.018 0.000 0.843 337 N CB 0.593 39.074 38.487 -0.011 0.000 1.024 337 N HN 0.027 nan 8.380 nan 0.000 0.501 338 K N 0.387 120.787 120.400 0.000 0.000 3.016 338 K HA -0.161 4.156 4.320 -0.006 0.000 0.262 338 K C -0.367 176.266 176.600 0.054 0.000 1.043 338 K CA 0.921 57.222 56.287 0.024 0.000 0.761 338 K CB -1.045 31.456 32.500 0.001 0.000 1.230 338 K HN 0.227 nan 8.250 nan 0.000 0.485 339 K N 0.133 120.584 120.400 0.084 0.000 2.123 339 K HA 0.459 4.776 4.320 -0.006 0.000 0.248 339 K C -2.375 174.328 176.600 0.171 0.000 0.969 339 K CA -2.393 53.950 56.287 0.093 0.000 0.882 339 K CB 0.530 33.073 32.500 0.072 0.000 1.080 339 K HN -0.187 nan 8.250 nan 0.000 0.441 340 P HA 0.106 nan 4.420 nan 0.000 0.268 340 P C -0.238 177.125 177.300 0.106 0.000 1.205 340 P CA -0.016 63.099 63.100 0.026 0.000 0.771 340 P CB 0.068 31.764 31.700 -0.006 0.000 0.858 341 F N -0.189 119.733 119.950 -0.048 0.000 2.993 341 F HA 0.410 4.934 4.527 -0.005 0.000 0.338 341 F C 0.905 176.648 175.800 -0.095 0.000 1.199 341 F CA -0.330 57.636 58.000 -0.055 0.000 1.069 341 F CB -1.107 37.871 39.000 -0.037 0.000 1.294 341 F HN -0.006 nan 8.300 nan 0.000 0.513 342 I N 1.208 121.537 120.570 -0.402 0.000 2.163 342 I HA -0.252 3.914 4.170 -0.006 0.000 0.243 342 I C 2.732 178.654 176.117 -0.326 0.000 1.085 342 I CA 1.840 62.885 61.300 -0.425 0.000 1.347 342 I CB -0.297 37.359 38.000 -0.573 0.000 1.044 342 I HN 0.268 nan 8.210 nan 0.000 0.408 343 K N 1.081 121.249 120.400 -0.387 0.000 2.057 343 K HA -0.207 4.110 4.320 -0.006 0.000 0.206 343 K C 1.946 178.515 176.600 -0.052 0.000 1.050 343 K CA 1.630 57.786 56.287 -0.217 0.000 0.935 343 K CB 0.081 32.506 32.500 -0.125 0.000 0.715 343 K HN 0.183 nan 8.250 nan 0.000 0.439 344 E N 0.353 120.555 120.200 0.003 0.000 2.150 344 E HA -0.104 4.243 4.350 -0.006 0.000 0.193 344 E C 1.732 178.387 176.600 0.092 0.000 0.985 344 E CA 1.238 57.679 56.400 0.067 0.000 0.814 344 E CB -0.131 29.634 29.700 0.108 0.000 0.752 344 E HN 0.425 nan 8.360 nan 0.000 0.466 345 A N 0.851 123.751 122.820 0.134 0.000 1.929 345 A HA 0.046 4.362 4.320 -0.006 0.000 0.216 345 A C 2.335 179.966 177.584 0.079 0.000 1.176 345 A CA 1.471 53.597 52.037 0.149 0.000 0.628 345 A CB -0.691 18.462 19.000 0.255 0.000 0.816 345 A HN 0.276 nan 8.150 nan 0.000 0.444 346 A N -0.332 122.510 122.820 0.038 0.000 1.902 346 A HA -0.131 4.186 4.320 -0.006 0.000 0.217 346 A C 2.267 179.867 177.584 0.028 0.000 1.181 346 A CA 1.811 53.861 52.037 0.021 0.000 0.623 346 A CB -0.553 18.445 19.000 -0.003 0.000 0.818 346 A HN 0.520 nan 8.150 nan 0.000 0.443 347 M N -0.649 118.968 119.600 0.028 0.000 2.086 347 M HA -0.163 4.313 4.480 -0.006 0.000 0.261 347 M C 2.594 178.911 176.300 0.029 0.000 1.067 347 M CA 1.500 56.817 55.300 0.028 0.000 1.116 347 M CB -0.492 32.126 32.600 0.030 0.000 1.348 347 M HN 0.497 nan 8.290 nan 0.000 0.407 348 A N 0.249 123.092 122.820 0.039 0.000 1.877 348 A HA -0.193 4.123 4.320 -0.006 0.000 0.216 348 A C 2.254 179.857 177.584 0.031 0.000 1.186 348 A CA 1.725 53.783 52.037 0.036 0.000 0.620 348 A CB -0.639 18.395 19.000 0.057 0.000 0.822 348 A HN 0.322 nan 8.150 nan 0.000 0.443 349 K N -0.564 119.860 120.400 0.040 0.000 2.025 349 K HA -0.119 4.198 4.320 -0.006 0.000 0.207 349 K C 1.972 178.591 176.600 0.032 0.000 1.049 349 K CA 1.556 57.867 56.287 0.040 0.000 0.933 349 K CB -0.510 32.018 32.500 0.046 0.000 0.714 349 K HN 0.356 nan 8.250 nan 0.000 0.438 350 L N 1.311 122.550 121.223 0.028 0.000 1.970 350 L HA -0.154 4.182 4.340 -0.006 0.000 0.212 350 L C 2.361 179.239 176.870 0.013 0.000 1.071 350 L CA 2.407 57.259 54.840 0.020 0.000 0.751 350 L CB -1.043 41.028 42.059 0.020 0.000 0.889 350 L HN 0.214 nan 8.230 nan 0.000 0.432 351 A N -0.672 122.154 122.820 0.010 0.000 1.883 351 A HA -0.144 4.172 4.320 -0.006 0.000 0.217 351 A C 2.419 180.002 177.584 -0.003 0.000 1.186 351 A CA 2.195 54.233 52.037 0.001 0.000 0.624 351 A CB -1.278 17.719 19.000 -0.005 0.000 0.822 351 A HN 0.617 nan 8.150 nan 0.000 0.444 352 A N 0.114 122.934 122.820 -0.001 0.000 1.898 352 A HA -0.054 4.262 4.320 -0.006 0.000 0.216 352 A C 2.532 180.118 177.584 0.004 0.000 1.181 352 A CA 2.288 54.322 52.037 -0.005 0.000 0.620 352 A CB -0.951 18.047 19.000 -0.004 0.000 0.819 352 A HN 0.999 nan 8.150 nan 0.000 0.442 353 S N -0.030 115.677 115.700 0.013 0.000 2.368 353 S HA -0.172 4.294 4.470 -0.006 0.000 0.224 353 S C 1.676 176.278 174.600 0.005 0.000 1.029 353 S CA 1.432 59.640 58.200 0.013 0.000 0.988 353 S CB -0.478 62.736 63.200 0.022 0.000 0.838 353 S HN 0.659 nan 8.310 nan 0.000 0.462 354 E N 1.541 121.744 120.200 0.004 0.000 2.152 354 E HA 0.094 4.440 4.350 -0.006 0.000 0.192 354 E C 2.428 179.034 176.600 0.010 0.000 0.983 354 E CA 0.751 57.153 56.400 0.003 0.000 0.818 354 E CB -0.361 29.340 29.700 0.001 0.000 0.758 354 E HN 0.702 nan 8.360 nan 0.000 0.467 355 A N 1.690 124.513 122.820 0.006 0.000 1.902 355 A HA -0.136 4.180 4.320 -0.006 0.000 0.217 355 A C 2.419 180.016 177.584 0.021 0.000 1.181 355 A CA 1.672 53.714 52.037 0.008 0.000 0.623 355 A CB -0.654 18.341 19.000 -0.008 0.000 0.818 355 A HN 0.289 nan 8.150 nan 0.000 0.443 356 A N -1.220 121.610 122.820 0.016 0.000 1.908 356 A HA -0.127 4.189 4.320 -0.006 0.000 0.218 356 A C 2.334 179.955 177.584 0.062 0.000 1.181 356 A CA 2.442 54.493 52.037 0.025 0.000 0.627 356 A CB -1.250 17.756 19.000 0.011 0.000 0.818 356 A HN 0.427 nan 8.150 nan 0.000 0.445 357 T N -0.203 114.384 114.554 0.055 0.000 2.770 357 T HA 0.070 4.417 4.350 -0.006 0.000 0.263 357 T C 2.275 177.077 174.700 0.171 0.000 1.039 357 T CA 1.489 63.646 62.100 0.096 0.000 1.142 357 T CB -0.452 68.432 68.868 0.026 0.000 0.868 357 T HN 0.598 nan 8.240 nan 0.000 0.435 358 A N 1.174 124.056 122.820 0.103 0.000 1.892 358 A HA -0.084 4.232 4.320 -0.006 0.000 0.218 358 A C 2.260 179.927 177.584 0.138 0.000 1.188 358 A CA 1.504 53.602 52.037 0.103 0.000 0.631 358 A CB -0.837 18.192 19.000 0.049 0.000 0.822 358 A HN 0.542 nan 8.150 nan 0.000 0.447 359 I N 0.430 121.062 120.570 0.104 0.000 2.252 359 I HA -0.227 3.939 4.170 -0.006 0.000 0.245 359 I C 2.918 179.101 176.117 0.109 0.000 1.102 359 I CA 1.506 62.858 61.300 0.086 0.000 1.385 359 I CB -0.267 37.760 38.000 0.046 0.000 1.064 359 I HN 0.535 nan 8.210 nan 0.000 0.414 360 S N -0.185 115.607 115.700 0.153 0.000 2.368 360 S HA -0.289 4.178 4.470 -0.006 0.000 0.224 360 S C 2.154 176.837 174.600 0.140 0.000 1.029 360 S CA 1.164 59.479 58.200 0.191 0.000 0.988 360 S CB -0.851 62.513 63.200 0.274 0.000 0.838 360 S HN 0.504 nan 8.310 nan 0.000 0.462 361 H N 1.391 120.514 119.070 0.088 0.000 2.319 361 H HA -0.064 4.489 4.556 -0.005 0.000 0.299 361 H C 2.026 177.283 175.328 -0.119 0.000 1.092 361 H CA 2.090 58.045 56.048 -0.154 0.000 1.302 361 H CB -0.187 29.593 29.762 0.030 0.000 1.373 361 H HN 0.395 nan 8.280 nan 0.000 0.497 362 Q N 0.094 119.932 119.800 0.064 0.000 2.245 362 Q HA 0.021 4.358 4.340 -0.006 0.000 0.201 362 Q C 2.463 178.447 176.000 -0.028 0.000 0.955 362 Q CA 0.857 56.674 55.803 0.024 0.000 0.870 362 Q CB -0.340 28.456 28.738 0.096 0.000 0.945 362 Q HN 0.537 nan 8.270 nan 0.000 0.461 363 A N 1.077 123.890 122.820 -0.013 0.000 1.883 363 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 363 A C 2.171 179.698 177.584 -0.095 0.000 1.186 363 A CA 1.192 53.218 52.037 -0.017 0.000 0.624 363 A CB -0.716 18.305 19.000 0.036 0.000 0.822 363 A HN 0.311 nan 8.150 nan 0.000 0.444 364 I N -0.938 119.530 120.570 -0.169 0.000 2.163 364 I HA -0.316 3.851 4.170 -0.006 0.000 0.243 364 I C 2.800 178.790 176.117 -0.212 0.000 1.085 364 I CA 1.929 63.093 61.300 -0.225 0.000 1.347 364 I CB -0.255 37.534 38.000 -0.351 0.000 1.044 364 I HN 0.402 nan 8.210 nan 0.000 0.408 365 Q N 1.027 120.684 119.800 -0.237 0.000 2.124 365 Q HA -0.150 4.187 4.340 -0.006 0.000 0.202 365 Q C 2.025 177.981 176.000 -0.074 0.000 0.977 365 Q CA 1.741 57.441 55.803 -0.173 0.000 0.850 365 Q CB -0.191 28.450 28.738 -0.160 0.000 0.901 365 Q HN 0.510 nan 8.270 nan 0.000 0.429 366 I N -0.567 119.978 120.570 -0.041 0.000 2.315 366 I HA -0.225 3.941 4.170 -0.006 0.000 0.248 366 I C 1.391 177.542 176.117 0.056 0.000 1.117 366 I CA 0.444 61.764 61.300 0.035 0.000 1.404 366 I CB -0.047 37.992 38.000 0.066 0.000 1.071 366 I HN 0.211 nan 8.210 nan 0.000 0.419 367 L N 0.387 121.538 121.223 -0.120 0.000 2.275 367 L HA 0.036 4.372 4.340 -0.006 0.000 0.215 367 L C 1.584 178.338 176.870 -0.192 0.000 1.119 367 L CA 1.428 56.011 54.840 -0.428 0.000 0.790 367 L CB -1.289 40.425 42.059 -0.575 0.000 0.919 367 L HN 0.442 nan 8.230 nan 0.000 0.443 368 G N -0.895 107.852 108.800 -0.087 0.000 2.556 368 G HA2 -0.351 3.606 3.960 -0.006 0.000 0.283 368 G HA3 -0.351 3.606 3.960 -0.006 0.000 0.283 368 G C 1.084 175.948 174.900 -0.061 0.000 1.177 368 G CA 0.220 45.292 45.100 -0.046 0.000 0.978 368 G HN 0.449 nan 8.290 nan 0.000 0.554 369 G N -1.069 107.713 108.800 -0.030 0.000 2.469 369 G HA2 -0.124 3.833 3.960 -0.006 0.000 0.219 369 G HA3 -0.124 3.833 3.960 -0.006 0.000 0.219 369 G C 1.891 176.788 174.900 -0.005 0.000 1.150 369 G CA 2.286 47.379 45.100 -0.012 0.000 0.763 369 G HN 0.559 nan 8.290 nan 0.000 0.561 370 M N 1.192 120.760 119.600 -0.053 0.000 2.267 370 M HA -0.017 4.460 4.480 -0.006 0.000 0.263 370 M C 2.736 178.953 176.300 -0.138 0.000 1.063 370 M CA 1.005 56.242 55.300 -0.104 0.000 1.090 370 M CB -1.523 30.962 32.600 -0.192 0.000 1.392 370 M HN 0.285 nan 8.290 nan 0.000 0.422 371 G N -2.074 106.638 108.800 -0.146 0.000 2.470 371 G HA2 -0.251 3.706 3.960 -0.006 0.000 0.220 371 G HA3 -0.251 3.706 3.960 -0.006 0.000 0.220 371 G C 1.322 176.210 174.900 -0.020 0.000 1.121 371 G CA 0.297 45.324 45.100 -0.121 0.000 0.766 371 G HN 0.452 nan 8.290 nan 0.000 0.553 372 Y N 0.586 120.811 120.300 -0.125 0.000 2.457 372 Y HA 0.348 4.894 4.550 -0.006 0.000 0.263 372 Y C 0.939 176.800 175.900 -0.064 0.000 1.164 372 Y CA -0.735 57.312 58.100 -0.089 0.000 1.274 372 Y CB 0.482 38.898 38.460 -0.073 0.000 1.097 372 Y HN 0.109 nan 8.280 nan 0.000 0.523 373 V N -2.478 117.412 119.914 -0.040 0.000 2.919 373 V HA 0.383 4.499 4.120 -0.006 0.000 0.316 373 V C 0.990 177.029 176.094 -0.093 0.000 1.077 373 V CA -0.036 62.221 62.300 -0.072 0.000 0.977 373 V CB 1.192 33.006 31.823 -0.015 0.000 1.039 373 V HN 0.173 nan 8.190 nan 0.000 0.441 374 T N -2.444 112.057 114.554 -0.089 0.000 3.160 374 T HA -0.034 4.312 4.350 -0.006 0.000 0.257 374 T C 1.275 175.937 174.700 -0.063 0.000 1.147 374 T CA 1.225 63.274 62.100 -0.085 0.000 1.064 374 T CB -0.308 68.515 68.868 -0.075 0.000 0.949 374 T HN 0.867 nan 8.240 nan 0.000 0.526 375 E N 0.620 120.792 120.200 -0.048 0.000 2.160 375 E HA -0.053 4.293 4.350 -0.006 0.000 0.195 375 E C 0.616 177.195 176.600 -0.036 0.000 0.991 375 E CA 0.961 57.343 56.400 -0.031 0.000 0.810 375 E CB -0.099 29.591 29.700 -0.017 0.000 0.742 375 E HN 0.446 nan 8.360 nan 0.000 0.466 376 M N -0.354 119.208 119.600 -0.063 0.000 2.644 376 M HA 0.245 4.722 4.480 -0.006 0.000 0.316 376 M C -1.899 174.332 176.300 -0.116 0.000 1.200 376 M CA -2.465 52.790 55.300 -0.075 0.000 0.944 376 M CB 1.004 33.537 32.600 -0.112 0.000 1.691 376 M HN -0.199 nan 8.290 nan 0.000 0.471 377 P HA 0.097 nan 4.420 nan 0.000 0.241 377 P C 0.857 177.841 177.300 -0.526 0.000 1.191 377 P CA 0.642 63.564 63.100 -0.297 0.000 0.771 377 P CB -0.004 31.585 31.700 -0.185 0.000 0.929 378 A N 1.881 124.549 122.820 -0.252 0.000 1.902 378 A HA -0.218 4.098 4.320 -0.006 0.000 0.217 378 A C 2.240 179.751 177.584 -0.121 0.000 1.181 378 A CA 2.025 53.981 52.037 -0.135 0.000 0.623 378 A CB -1.067 17.884 19.000 -0.082 0.000 0.818 378 A HN 0.321 nan 8.150 nan 0.000 0.443 379 E N 0.261 120.380 120.200 -0.135 0.000 2.153 379 E HA -0.208 4.138 4.350 -0.006 0.000 0.194 379 E C 1.976 178.546 176.600 -0.050 0.000 0.988 379 E CA 1.437 57.794 56.400 -0.071 0.000 0.811 379 E CB -0.452 29.171 29.700 -0.129 0.000 0.746 379 E HN 0.634 nan 8.360 nan 0.000 0.466 380 R N -0.152 120.250 120.500 -0.163 0.000 2.081 380 R HA -0.171 4.165 4.340 -0.006 0.000 0.235 380 R C 2.017 178.288 176.300 -0.048 0.000 1.131 380 R CA 1.635 57.646 56.100 -0.148 0.000 0.960 380 R CB -0.304 29.863 30.300 -0.222 0.000 0.856 380 R HN 0.332 nan 8.270 nan 0.000 0.436 381 H N -0.829 118.253 119.070 0.021 0.000 2.352 381 H HA -0.192 4.361 4.556 -0.006 0.000 0.299 381 H C 1.742 177.126 175.328 0.093 0.000 1.097 381 H CA 1.665 57.735 56.048 0.038 0.000 1.311 381 H CB -0.817 28.968 29.762 0.039 0.000 1.377 381 H HN 0.302 nan 8.280 nan 0.000 0.504 382 Y N 1.923 122.267 120.300 0.074 0.000 2.224 382 Y HA -0.159 4.388 4.550 -0.006 0.000 0.289 382 Y C 2.482 178.389 175.900 0.011 0.000 1.146 382 Y CA 1.200 59.328 58.100 0.046 0.000 1.182 382 Y CB -0.060 38.420 38.460 0.034 0.000 0.983 382 Y HN -0.002 nan 8.280 nan 0.000 0.524 383 R N -0.359 120.154 120.500 0.021 0.000 2.073 383 R HA -0.110 4.226 4.340 -0.006 0.000 0.229 383 R C 1.732 177.974 176.300 -0.096 0.000 1.120 383 R CA 1.436 57.483 56.100 -0.088 0.000 0.967 383 R CB -0.248 30.013 30.300 -0.065 0.000 0.862 383 R HN 0.309 nan 8.270 nan 0.000 0.436 384 D N 0.787 121.162 120.400 -0.041 0.000 2.117 384 D HA -0.086 4.551 4.640 -0.006 0.000 0.198 384 D C 1.829 178.091 176.300 -0.064 0.000 0.982 384 D CA 1.384 55.357 54.000 -0.046 0.000 0.828 384 D CB -0.350 40.456 40.800 0.009 0.000 0.967 384 D HN 0.184 nan 8.370 nan 0.000 0.464 385 A N 1.029 123.833 122.820 -0.026 0.000 1.948 385 A HA -0.251 4.066 4.320 -0.006 0.000 0.220 385 A C 2.171 179.698 177.584 -0.095 0.000 1.177 385 A CA 1.972 53.989 52.037 -0.032 0.000 0.636 385 A CB -0.524 18.492 19.000 0.027 0.000 0.815 385 A HN 0.064 nan 8.150 nan 0.000 0.449 386 R N -0.515 119.893 120.500 -0.154 0.000 2.152 386 R HA -0.067 4.270 4.340 -0.006 0.000 0.232 386 R C 1.627 177.800 176.300 -0.212 0.000 1.117 386 R CA 1.458 57.441 56.100 -0.195 0.000 0.981 386 R CB -0.747 29.401 30.300 -0.253 0.000 0.870 386 R HN 0.494 nan 8.270 nan 0.000 0.451 387 I N 0.482 120.887 120.570 -0.274 0.000 2.617 387 I HA -0.148 4.019 4.170 -0.006 0.000 0.256 387 I C 1.661 177.492 176.117 -0.477 0.000 1.167 387 I CA 1.700 62.721 61.300 -0.466 0.000 1.469 387 I CB -0.513 37.075 38.000 -0.686 0.000 1.098 387 I HN 0.394 nan 8.210 nan 0.000 0.436 388 T N -2.543 111.873 114.554 -0.229 0.000 2.929 388 T HA -0.148 4.199 4.350 -0.006 0.000 0.271 388 T C 1.531 176.246 174.700 0.025 0.000 1.085 388 T CA 1.438 63.539 62.100 0.002 0.000 1.125 388 T CB -0.583 68.311 68.868 0.044 0.000 0.874 388 T HN 0.510 nan 8.240 nan 0.000 0.494 389 E N 0.104 120.276 120.200 -0.047 0.000 2.481 389 E HA 0.226 4.573 4.350 -0.006 0.000 0.195 389 E C 1.539 178.122 176.600 -0.029 0.000 1.047 389 E CA 0.304 56.687 56.400 -0.029 0.000 0.867 389 E CB 0.027 29.696 29.700 -0.051 0.000 0.858 389 E HN 0.627 nan 8.360 nan 0.000 0.513 390 I N -0.317 120.221 120.570 -0.053 0.000 3.345 390 I HA 0.026 4.193 4.170 -0.006 0.000 0.258 390 I C 1.216 177.364 176.117 0.051 0.000 1.134 390 I CA -0.188 61.076 61.300 -0.061 0.000 1.457 390 I CB 0.064 37.960 38.000 -0.173 0.000 1.425 390 I HN 0.013 nan 8.210 nan 0.000 0.461 391 Y N 1.506 121.761 120.300 -0.075 0.000 2.298 391 Y HA 0.320 4.866 4.550 -0.007 0.000 0.329 391 Y C 0.163 176.049 175.900 -0.024 0.000 1.293 391 Y CA -1.097 56.970 58.100 -0.055 0.000 1.388 391 Y CB 0.436 38.870 38.460 -0.044 0.000 1.309 391 Y HN 0.193 nan 8.280 nan 0.000 0.544 392 E N 0.608 120.847 120.200 0.065 0.000 2.476 392 E HA -0.174 4.172 4.350 -0.006 0.000 0.251 392 E C 0.189 176.801 176.600 0.019 0.000 1.130 392 E CA 0.892 57.276 56.400 -0.027 0.000 0.736 392 E CB -1.831 27.792 29.700 -0.128 0.000 1.298 392 E HN 1.276 nan 8.360 nan 0.000 0.400 393 G N 0.294 109.121 108.800 0.044 0.000 3.421 393 G HA2 -0.132 3.825 3.960 -0.006 0.000 0.686 393 G HA3 -0.132 3.825 3.960 -0.006 0.000 0.686 393 G C 0.231 175.154 174.900 0.039 0.000 1.056 393 G CA -0.172 44.949 45.100 0.035 0.000 0.891 393 G HN 0.560 nan 8.290 nan 0.000 0.514 394 T N 0.549 115.119 114.554 0.026 0.000 2.734 394 T HA 0.468 4.815 4.350 -0.006 0.000 0.314 394 T C 1.937 176.647 174.700 0.017 0.000 1.057 394 T CA 0.735 62.843 62.100 0.014 0.000 1.047 394 T CB 1.041 69.908 68.868 -0.002 0.000 0.991 394 T HN 1.138 nan 8.240 nan 0.000 0.540 395 S N 0.982 116.687 115.700 0.009 0.000 2.374 395 S HA -0.149 4.317 4.470 -0.006 0.000 0.227 395 S C 2.028 176.636 174.600 0.013 0.000 1.037 395 S CA 1.697 59.903 58.200 0.010 0.000 1.024 395 S CB -0.606 62.595 63.200 0.001 0.000 0.861 395 S HN 0.833 nan 8.310 nan 0.000 0.456 396 E N 1.005 121.211 120.200 0.010 0.000 2.070 396 E HA -0.117 4.229 4.350 -0.006 0.000 0.197 396 E C 1.932 178.545 176.600 0.021 0.000 1.004 396 E CA 0.905 57.313 56.400 0.013 0.000 0.805 396 E CB -0.420 29.287 29.700 0.010 0.000 0.744 396 E HN 0.337 nan 8.360 nan 0.000 0.451 397 I N 0.918 121.502 120.570 0.024 0.000 2.179 397 I HA -0.273 3.893 4.170 -0.006 0.000 0.242 397 I C 2.141 178.279 176.117 0.034 0.000 1.088 397 I CA 1.344 62.663 61.300 0.032 0.000 1.357 397 I CB -0.509 37.511 38.000 0.033 0.000 1.051 397 I HN 0.071 nan 8.210 nan 0.000 0.409 398 Q N 0.249 120.066 119.800 0.029 0.000 2.077 398 Q HA -0.208 4.128 4.340 -0.006 0.000 0.206 398 Q C 2.442 178.462 176.000 0.033 0.000 0.989 398 Q CA 1.625 57.446 55.803 0.029 0.000 0.853 398 Q CB -0.596 28.157 28.738 0.026 0.000 0.907 398 Q HN 0.521 nan 8.270 nan 0.000 0.418 399 R N 0.091 120.608 120.500 0.030 0.000 2.096 399 R HA -0.041 4.295 4.340 -0.006 0.000 0.235 399 R C 2.490 178.814 176.300 0.040 0.000 1.127 399 R CA 0.854 56.973 56.100 0.031 0.000 0.968 399 R CB -0.331 29.982 30.300 0.022 0.000 0.861 399 R HN 0.227 nan 8.270 nan 0.000 0.440 400 L N 0.046 121.293 121.223 0.041 0.000 2.093 400 L HA -0.133 4.203 4.340 -0.006 0.000 0.208 400 L C 2.331 179.243 176.870 0.071 0.000 1.085 400 L CA 0.806 55.674 54.840 0.047 0.000 0.755 400 L CB -0.327 41.757 42.059 0.041 0.000 0.904 400 L HN 0.035 nan 8.230 nan 0.000 0.435 401 V N 0.322 120.285 119.914 0.081 0.000 2.307 401 V HA -0.287 3.830 4.120 -0.006 0.000 0.245 401 V C 2.318 178.516 176.094 0.173 0.000 1.045 401 V CA 1.844 64.222 62.300 0.130 0.000 1.024 401 V CB -0.264 31.607 31.823 0.079 0.000 0.651 401 V HN 0.279 nan 8.190 nan 0.000 0.449 402 I N 0.586 121.215 120.570 0.098 0.000 2.163 402 I HA -0.257 3.910 4.170 -0.006 0.000 0.243 402 I C 2.690 178.880 176.117 0.121 0.000 1.085 402 I CA 1.669 63.026 61.300 0.095 0.000 1.347 402 I CB -0.698 37.337 38.000 0.058 0.000 1.044 402 I HN 0.267 nan 8.210 nan 0.000 0.408 403 A N 0.918 123.790 122.820 0.087 0.000 1.908 403 A HA -0.174 4.143 4.320 -0.006 0.000 0.218 403 A C 2.452 180.079 177.584 0.071 0.000 1.181 403 A CA 2.106 54.182 52.037 0.066 0.000 0.627 403 A CB -1.569 17.454 19.000 0.038 0.000 0.818 403 A HN 0.489 nan 8.150 nan 0.000 0.445 404 G N -1.499 107.348 108.800 0.078 0.000 2.418 404 G HA2 -0.229 3.728 3.960 -0.006 0.000 0.217 404 G HA3 -0.229 3.728 3.960 -0.006 0.000 0.217 404 G C 1.406 176.297 174.900 -0.015 0.000 1.158 404 G CA 1.316 46.431 45.100 0.024 0.000 0.771 404 G HN 0.696 nan 8.290 nan 0.000 0.545 405 H N -0.817 118.276 119.070 0.039 0.000 2.428 405 H HA 0.112 4.665 4.556 -0.005 0.000 0.296 405 H C 2.256 177.630 175.328 0.077 0.000 1.062 405 H CA 0.881 56.956 56.048 0.045 0.000 1.350 405 H CB -0.014 29.766 29.762 0.030 0.000 1.403 405 H HN 0.287 nan 8.280 nan 0.000 0.533 406 L N 0.195 121.536 121.223 0.198 0.000 1.994 406 L HA -0.128 4.208 4.340 -0.006 0.000 0.208 406 L C 1.803 178.824 176.870 0.250 0.000 1.071 406 L CA 1.514 56.486 54.840 0.220 0.000 0.745 406 L CB -0.510 41.651 42.059 0.170 0.000 0.892 406 L HN 0.250 nan 8.230 nan 0.000 0.431 407 L N -1.010 120.291 121.223 0.130 0.000 2.131 407 L HA -0.184 4.152 4.340 -0.006 0.000 0.210 407 L C 2.752 179.688 176.870 0.110 0.000 1.092 407 L CA 1.098 55.995 54.840 0.095 0.000 0.759 407 L CB -0.536 41.535 42.059 0.021 0.000 0.903 407 L HN 0.249 nan 8.230 nan 0.000 0.435 408 R N -0.519 120.017 120.500 0.060 0.000 2.075 408 R HA -0.148 4.188 4.340 -0.006 0.000 0.232 408 R C 2.663 179.006 176.300 0.072 0.000 1.126 408 R CA 1.548 57.665 56.100 0.028 0.000 0.963 408 R CB -0.364 29.899 30.300 -0.062 0.000 0.858 408 R HN 0.305 nan 8.270 nan 0.000 0.435 409 S N -0.095 115.667 115.700 0.103 0.000 2.382 409 S HA -0.175 4.292 4.470 -0.006 0.000 0.228 409 S C 1.796 176.430 174.600 0.056 0.000 1.027 409 S CA 1.086 59.325 58.200 0.066 0.000 0.991 409 S CB -0.212 63.016 63.200 0.046 0.000 0.823 409 S HN 0.357 nan 8.310 nan 0.000 0.469 410 Y N 1.328 121.652 120.300 0.041 0.000 2.314 410 Y HA 0.184 4.732 4.550 -0.004 0.000 0.293 410 Y C 2.739 178.673 175.900 0.057 0.000 1.129 410 Y CA 1.208 59.338 58.100 0.049 0.000 1.201 410 Y CB -0.200 38.285 38.460 0.041 0.000 0.999 410 Y HN 0.205 nan 8.280 nan 0.000 0.541 411 R N -0.737 119.876 120.500 0.189 0.000 2.092 411 R HA -0.115 4.221 4.340 -0.006 0.000 0.231 411 R C 2.373 178.738 176.300 0.108 0.000 1.119 411 R CA 1.440 57.614 56.100 0.124 0.000 0.970 411 R CB -0.321 30.025 30.300 0.077 0.000 0.864 411 R HN 0.153 nan 8.270 nan 0.000 0.440 412 S N 0.649 116.400 115.700 0.085 0.000 2.356 412 S HA -0.143 4.323 4.470 -0.006 0.000 0.223 412 S C 2.074 176.721 174.600 0.077 0.000 1.032 412 S CA 1.270 59.508 58.200 0.065 0.000 1.005 412 S CB -0.198 63.024 63.200 0.036 0.000 0.867 412 S HN 0.483 nan 8.310 nan 0.000 0.449 413 A N 1.773 124.637 122.820 0.073 0.000 1.933 413 A HA -0.119 4.198 4.320 -0.006 0.000 0.218 413 A C 2.071 179.787 177.584 0.219 0.000 1.175 413 A CA 1.211 53.298 52.037 0.084 0.000 0.628 413 A CB -0.431 18.586 19.000 0.028 0.000 0.814 413 A HN 0.336 nan 8.150 nan 0.000 0.444 414 E N 0.549 120.899 120.200 0.251 0.000 2.077 414 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 414 E C 1.614 178.467 176.600 0.421 0.000 0.989 414 E CA 1.216 57.821 56.400 0.341 0.000 0.800 414 E CB -0.434 29.402 29.700 0.227 0.000 0.746 414 E HN 0.590 nan 8.360 nan 0.000 0.452 415 N N 0.897 119.765 118.700 0.279 0.000 2.244 415 N HA -0.085 4.652 4.740 -0.006 0.000 0.183 415 N C 2.005 177.661 175.510 0.244 0.000 1.016 415 N CA 0.406 53.620 53.050 0.275 0.000 0.866 415 N CB -0.354 38.223 38.487 0.151 0.000 0.980 415 N HN 0.174 nan 8.380 nan 0.000 0.430 416 L N -0.222 121.080 121.223 0.132 0.000 2.187 416 L HA -0.186 4.150 4.340 -0.006 0.000 0.213 416 L C 1.607 178.417 176.870 -0.100 0.000 1.100 416 L CA 1.084 55.914 54.840 -0.017 0.000 0.765 416 L CB -0.425 41.560 42.059 -0.122 0.000 0.904 416 L HN 0.193 nan 8.230 nan 0.000 0.437 417 Y N -1.354 118.914 120.300 -0.053 0.000 2.333 417 Y HA -0.120 4.427 4.550 -0.005 0.000 0.290 417 Y C 0.911 176.501 175.900 -0.517 0.000 1.144 417 Y CA 0.628 58.546 58.100 -0.303 0.000 1.228 417 Y CB -0.118 38.088 38.460 -0.424 0.000 0.985 417 Y HN -0.016 nan 8.280 nan 0.000 0.542 418 F N 0.000 120.035 119.950 0.141 0.000 2.286 418 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 418 F CA 0.000 58.049 58.000 0.082 0.000 1.383 418 F CB 0.000 39.045 39.000 0.075 0.000 1.145 418 F HN 0.000 nan 8.300 nan 0.000 0.574