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 1iw7_1_F DATA FIRST_RESID 74 DATA SEQUENCE KISTSDPVRQ YLHEIGQVPL LTLEEEVELA RKVEEGMEAI KKLSEITGLD DATA SEQUENCE PDLIREVVRA KILGSARVRH IPGLKETLDP KTVEEIDQKL KSLPKEHKRY DATA SEQUENCE LHIAREGEAA RQHLIEANLR LVVSIAKKYT GRGLSFLDLI QEGNQGLIRA DATA SEQUENCE VEKFEYKRRF KFSTYATWWI RQAINRAIAD QARTIRIPVH MVETINKLSR DATA SEQUENCE TARQLQQELG REPTYEEIAE AMGPGWDAKR VEETLKIAQE PVSLETPIGD DATA SEQUENCE EKDSFYGDFI PDEHLPSPVD AATQSLLSEE LEKALSKLSE REAMVLKLRK DATA SEQUENCE GLIDGXXXXX EEVGAFFGVT RERIRQIENK ALRKLKYHES RTRKLRDFLD 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.597 176.600 -0.006 0.000 0.988 74 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 74 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 75 I N 3.354 123.921 120.570 -0.006 0.000 3.417 75 I HA -0.280 3.890 4.170 0.000 0.000 0.317 75 I C 1.809 177.920 176.117 -0.009 0.000 1.257 75 I CA 0.830 62.126 61.300 -0.006 0.000 1.379 75 I CB -0.645 37.349 38.000 -0.009 0.000 1.419 75 I HN 0.800 nan 8.210 nan 0.000 0.507 76 S N 4.312 120.010 115.700 -0.003 0.000 2.427 76 S HA -0.359 4.111 4.470 0.000 0.000 0.261 76 S C 1.832 176.428 174.600 -0.006 0.000 1.091 76 S CA 2.325 60.526 58.200 0.000 0.000 1.251 76 S CB -1.240 61.969 63.200 0.014 0.000 1.160 76 S HN 0.752 nan 8.310 nan 0.000 0.436 77 T N 3.189 117.743 114.554 -0.000 0.000 2.624 77 T HA -0.267 4.083 4.350 0.000 0.000 0.266 77 T C 2.333 177.009 174.700 -0.040 0.000 1.050 77 T CA 2.727 64.824 62.100 -0.006 0.000 1.163 77 T CB -1.503 67.346 68.868 -0.032 0.000 0.861 77 T HN 0.874 nan 8.240 nan 0.000 0.443 78 S N 1.869 117.544 115.700 -0.043 0.000 2.359 78 S HA -0.251 4.219 4.470 0.000 0.000 0.224 78 S C 1.959 176.532 174.600 -0.045 0.000 1.035 78 S CA 1.635 59.809 58.200 -0.044 0.000 1.018 78 S CB -0.812 62.368 63.200 -0.033 0.000 0.876 78 S HN 0.636 nan 8.310 nan 0.000 0.448 79 D N 2.730 123.106 120.400 -0.039 0.000 2.087 79 D HA -0.077 4.563 4.640 0.000 0.000 0.192 79 D C -0.718 175.540 176.300 -0.069 0.000 0.993 79 D CA 1.637 55.612 54.000 -0.042 0.000 0.828 79 D CB -1.226 39.556 40.800 -0.029 0.000 0.968 79 D HN 0.263 nan 8.370 nan 0.000 0.448 80 P HA -0.133 nan 4.420 nan 0.000 0.214 80 P C 2.040 179.132 177.300 -0.347 0.000 1.163 80 P CA 1.081 64.066 63.100 -0.192 0.000 0.889 80 P CB -0.171 31.430 31.700 -0.166 0.000 0.790 81 V N -0.067 119.686 119.914 -0.269 0.000 2.282 81 V HA -0.294 3.826 4.120 0.000 0.000 0.249 81 V C 2.570 178.597 176.094 -0.111 0.000 1.057 81 V CA 2.070 64.234 62.300 -0.228 0.000 1.032 81 V CB -1.161 30.604 31.823 -0.096 0.000 0.645 81 V HN 0.068 nan 8.190 nan 0.000 0.447 82 R N -0.837 119.639 120.500 -0.041 0.000 2.081 82 R HA -0.173 4.167 4.340 0.000 0.000 0.235 82 R C 2.536 178.890 176.300 0.091 0.000 1.131 82 R CA 1.653 57.794 56.100 0.068 0.000 0.960 82 R CB -0.284 30.051 30.300 0.058 0.000 0.856 82 R HN 0.629 nan 8.270 nan 0.000 0.436 83 Q N -0.499 119.297 119.800 -0.007 0.000 1.948 83 Q HA -0.227 4.113 4.340 0.000 0.000 0.205 83 Q C 2.006 178.100 176.000 0.156 0.000 0.992 83 Q CA 2.354 58.178 55.803 0.035 0.000 0.849 83 Q CB -0.302 28.447 28.738 0.019 0.000 0.918 83 Q HN 0.561 nan 8.270 nan 0.000 0.421 84 Y N -0.621 119.730 120.300 0.085 0.000 2.509 84 Y HA 0.018 4.568 4.550 0.000 0.000 0.293 84 Y C 1.909 177.868 175.900 0.099 0.000 1.133 84 Y CA 0.087 58.238 58.100 0.086 0.000 1.283 84 Y CB -0.387 38.114 38.460 0.069 0.000 1.001 84 Y HN 0.024 nan 8.280 nan 0.000 0.555 85 L N -0.139 121.203 121.223 0.197 0.000 2.217 85 L HA -0.156 4.184 4.340 0.000 0.000 0.211 85 L C 2.565 179.514 176.870 0.131 0.000 1.107 85 L CA 1.173 56.103 54.840 0.151 0.000 0.783 85 L CB -0.748 41.364 42.059 0.087 0.000 0.919 85 L HN 0.445 nan 8.230 nan 0.000 0.442 86 H N 0.514 119.625 119.070 0.068 0.000 2.321 86 H HA -0.159 4.397 4.556 0.000 0.000 0.300 86 H C 1.997 177.364 175.328 0.065 0.000 1.087 86 H CA 1.783 57.864 56.048 0.055 0.000 1.319 86 H CB 0.417 30.205 29.762 0.044 0.000 1.379 86 H HN 0.398 nan 8.280 nan 0.000 0.501 87 E N 0.013 120.345 120.200 0.221 0.000 2.152 87 E HA -0.079 4.271 4.350 0.000 0.000 0.192 87 E C 2.347 179.017 176.600 0.117 0.000 0.983 87 E CA 0.477 56.971 56.400 0.157 0.000 0.818 87 E CB 0.163 29.953 29.700 0.152 0.000 0.758 87 E HN 0.415 nan 8.360 nan 0.000 0.467 88 I N 0.356 120.998 120.570 0.121 0.000 2.226 88 I HA -0.176 3.994 4.170 0.000 0.000 0.245 88 I C 2.480 178.632 176.117 0.058 0.000 1.100 88 I CA 1.146 62.501 61.300 0.091 0.000 1.374 88 I CB -0.459 37.604 38.000 0.105 0.000 1.057 88 I HN 0.160 nan 8.210 nan 0.000 0.413 89 G N -0.156 108.667 108.800 0.039 0.000 2.442 89 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 89 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 89 G C 1.621 176.520 174.900 -0.002 0.000 1.141 89 G CA 0.563 45.658 45.100 -0.008 0.000 0.763 89 G HN 0.420 nan 8.290 nan 0.000 0.554 90 Q N -0.991 118.823 119.800 0.024 0.000 2.424 90 Q HA 0.191 4.531 4.340 0.000 0.000 0.204 90 Q C -0.162 175.856 176.000 0.030 0.000 0.933 90 Q CA 0.269 56.090 55.803 0.030 0.000 0.929 90 Q CB 0.785 29.558 28.738 0.057 0.000 1.037 90 Q HN 0.357 nan 8.270 nan 0.000 0.511 91 V N 0.817 120.754 119.914 0.039 0.000 3.020 91 V HA 0.246 4.366 4.120 0.000 0.000 0.275 91 V C -2.650 173.464 176.094 0.033 0.000 0.868 91 V CA -1.300 61.019 62.300 0.030 0.000 1.087 91 V CB 0.691 32.541 31.823 0.045 0.000 0.954 91 V HN -0.005 nan 8.190 nan 0.000 0.495 92 P HA 0.384 nan 4.420 nan 0.000 0.279 92 P C -0.334 176.978 177.300 0.020 0.000 1.282 92 P CA -0.354 62.765 63.100 0.033 0.000 0.788 92 P CB 0.964 32.683 31.700 0.032 0.000 1.139 93 L N 0.948 122.184 121.223 0.022 0.000 2.307 93 L HA 0.289 4.629 4.340 0.000 0.000 0.282 93 L C 0.356 177.233 176.870 0.012 0.000 1.051 93 L CA -1.077 53.767 54.840 0.006 0.000 0.804 93 L CB 0.790 42.846 42.059 -0.005 0.000 1.197 93 L HN 0.280 nan 8.230 nan 0.000 0.431 94 L N 2.760 123.984 121.223 0.003 0.000 2.525 94 L HA -0.047 4.293 4.340 0.000 0.000 0.278 94 L C 1.406 178.290 176.870 0.022 0.000 1.218 94 L CA 0.714 55.561 54.840 0.011 0.000 0.878 94 L CB 1.266 43.327 42.059 0.004 0.000 1.127 94 L HN 0.781 nan 8.230 nan 0.000 0.492 95 T N 5.265 119.838 114.554 0.032 0.000 2.624 95 T HA -0.250 4.100 4.350 0.000 0.000 0.266 95 T C 1.607 176.336 174.700 0.049 0.000 1.050 95 T CA 2.324 64.450 62.100 0.044 0.000 1.163 95 T CB -0.028 68.867 68.868 0.045 0.000 0.861 95 T HN 0.587 nan 8.240 nan 0.000 0.443 96 L N -0.658 120.592 121.223 0.044 0.000 2.985 96 L HA 0.204 4.544 4.340 0.000 0.000 0.177 96 L C 2.550 179.445 176.870 0.042 0.000 1.387 96 L CA -0.164 54.708 54.840 0.054 0.000 0.982 96 L CB -0.707 41.385 42.059 0.055 0.000 1.376 96 L HN -0.116 nan 8.230 nan 0.000 0.603 97 E N 1.169 121.387 120.200 0.030 0.000 2.276 97 E HA -0.320 4.030 4.350 0.000 0.000 0.226 97 E C 1.819 178.417 176.600 -0.004 0.000 1.090 97 E CA 2.200 58.608 56.400 0.013 0.000 0.930 97 E CB -0.363 29.339 29.700 0.004 0.000 0.791 97 E HN 0.533 nan 8.360 nan 0.000 0.467 98 E N -0.335 119.859 120.200 -0.010 0.000 2.318 98 E HA -0.036 4.314 4.350 0.000 0.000 0.193 98 E C 1.924 178.501 176.600 -0.039 0.000 0.998 98 E CA 0.236 56.618 56.400 -0.031 0.000 0.859 98 E CB 0.073 29.753 29.700 -0.033 0.000 0.812 98 E HN 0.376 nan 8.360 nan 0.000 0.492 99 E N 0.527 120.714 120.200 -0.020 0.000 2.170 99 E HA -0.070 4.280 4.350 0.000 0.000 0.191 99 E C 2.143 178.744 176.600 0.001 0.000 0.981 99 E CA 0.639 57.014 56.400 -0.042 0.000 0.830 99 E CB 0.308 30.000 29.700 -0.013 0.000 0.775 99 E HN 0.063 nan 8.360 nan 0.000 0.470 100 V N 1.607 121.547 119.914 0.043 0.000 2.323 100 V HA -0.207 3.913 4.120 0.000 0.000 0.244 100 V C 2.187 178.232 176.094 -0.082 0.000 1.041 100 V CA 1.574 63.916 62.300 0.070 0.000 1.025 100 V CB -0.496 31.398 31.823 0.119 0.000 0.656 100 V HN 0.180 nan 8.190 nan 0.000 0.451 101 E N 0.323 120.480 120.200 -0.071 0.000 2.021 101 E HA -0.249 4.101 4.350 0.000 0.000 0.200 101 E C 2.224 178.747 176.600 -0.129 0.000 1.015 101 E CA 1.923 58.261 56.400 -0.104 0.000 0.824 101 E CB -0.272 29.386 29.700 -0.070 0.000 0.762 101 E HN 0.500 nan 8.360 nan 0.000 0.454 102 L N 0.243 121.406 121.223 -0.100 0.000 2.083 102 L HA -0.183 4.157 4.340 0.000 0.000 0.209 102 L C 2.607 179.406 176.870 -0.118 0.000 1.083 102 L CA 0.886 55.667 54.840 -0.098 0.000 0.752 102 L CB -0.548 41.456 42.059 -0.092 0.000 0.899 102 L HN 0.159 nan 8.230 nan 0.000 0.433 103 A N 0.347 123.101 122.820 -0.110 0.000 1.865 103 A HA -0.268 4.052 4.320 0.000 0.000 0.217 103 A C 2.483 179.948 177.584 -0.199 0.000 1.191 103 A CA 1.933 53.937 52.037 -0.055 0.000 0.623 103 A CB -0.696 18.403 19.000 0.164 0.000 0.826 103 A HN 0.340 nan 8.150 nan 0.000 0.444 104 R N -0.002 120.235 120.500 -0.438 0.000 2.139 104 R HA -0.173 4.167 4.340 0.000 0.000 0.243 104 R C 1.956 178.095 176.300 -0.267 0.000 1.145 104 R CA 1.892 57.639 56.100 -0.589 0.000 0.976 104 R CB -0.224 29.637 30.300 -0.731 0.000 0.866 104 R HN 0.579 nan 8.270 nan 0.000 0.449 105 K N -0.295 119.995 120.400 -0.183 0.000 2.116 105 K HA -0.029 4.291 4.320 0.000 0.000 0.203 105 K C 2.072 178.628 176.600 -0.072 0.000 1.052 105 K CA 1.069 57.292 56.287 -0.105 0.000 0.952 105 K CB 0.030 32.482 32.500 -0.080 0.000 0.729 105 K HN 0.021 nan 8.250 nan 0.000 0.446 106 V N 2.072 121.941 119.914 -0.075 0.000 2.287 106 V HA -0.263 3.857 4.120 0.000 0.000 0.248 106 V C 2.215 178.290 176.094 -0.030 0.000 1.053 106 V CA 1.812 64.085 62.300 -0.045 0.000 1.027 106 V CB -0.384 31.416 31.823 -0.038 0.000 0.646 106 V HN 0.345 nan 8.190 nan 0.000 0.447 107 E N -0.361 119.813 120.200 -0.044 0.000 2.031 107 E HA -0.277 4.073 4.350 0.000 0.000 0.193 107 E C 2.272 178.871 176.600 -0.002 0.000 0.994 107 E CA 1.441 57.829 56.400 -0.021 0.000 0.800 107 E CB -0.126 29.561 29.700 -0.022 0.000 0.752 107 E HN 0.507 nan 8.360 nan 0.000 0.447 108 E N 0.049 120.241 120.200 -0.013 0.000 2.267 108 E HA -0.132 4.218 4.350 0.000 0.000 0.197 108 E C 1.739 178.368 176.600 0.049 0.000 0.998 108 E CA 1.194 57.609 56.400 0.024 0.000 0.830 108 E CB -0.477 29.221 29.700 -0.005 0.000 0.751 108 E HN 0.324 nan 8.360 nan 0.000 0.491 109 G N 0.524 109.337 108.800 0.022 0.000 2.404 109 G HA2 -0.290 3.670 3.960 0.000 0.000 0.215 109 G HA3 -0.290 3.670 3.960 0.000 0.000 0.215 109 G C 1.607 176.530 174.900 0.038 0.000 1.174 109 G CA 0.920 46.038 45.100 0.031 0.000 0.780 109 G HN 0.354 nan 8.290 nan 0.000 0.537 110 M N 0.298 119.912 119.600 0.024 0.000 2.065 110 M HA -0.075 4.405 4.480 0.000 0.000 0.259 110 M C 2.524 178.839 176.300 0.026 0.000 1.071 110 M CA 2.083 57.394 55.300 0.018 0.000 1.109 110 M CB -0.296 32.310 32.600 0.011 0.000 1.313 110 M HN 0.293 nan 8.290 nan 0.000 0.408 111 E N 0.130 120.354 120.200 0.040 0.000 2.130 111 E HA -0.232 4.118 4.350 0.000 0.000 0.196 111 E C 1.885 178.524 176.600 0.065 0.000 0.998 111 E CA 1.480 57.909 56.400 0.049 0.000 0.806 111 E CB -0.236 29.514 29.700 0.084 0.000 0.738 111 E HN 0.681 nan 8.360 nan 0.000 0.459 112 A N 0.762 123.670 122.820 0.147 0.000 1.872 112 A HA -0.117 4.203 4.320 0.000 0.000 0.214 112 A C 2.133 179.763 177.584 0.076 0.000 1.187 112 A CA 0.917 53.104 52.037 0.251 0.000 0.614 112 A CB -0.404 18.774 19.000 0.297 0.000 0.826 112 A HN 0.132 nan 8.150 nan 0.000 0.442 113 I N -0.399 120.198 120.570 0.044 0.000 2.394 113 I HA -0.230 3.940 4.170 0.000 0.000 0.251 113 I C 2.372 178.471 176.117 -0.029 0.000 1.136 113 I CA 1.193 62.498 61.300 0.008 0.000 1.425 113 I CB -0.182 37.824 38.000 0.009 0.000 1.079 113 I HN 0.263 nan 8.210 nan 0.000 0.425 114 K N 0.859 121.236 120.400 -0.039 0.000 2.057 114 K HA -0.149 4.171 4.320 0.000 0.000 0.206 114 K C 2.132 178.667 176.600 -0.109 0.000 1.050 114 K CA 1.121 57.371 56.287 -0.060 0.000 0.935 114 K CB -0.127 32.344 32.500 -0.049 0.000 0.715 114 K HN 0.218 nan 8.250 nan 0.000 0.439 115 K N 0.994 121.291 120.400 -0.172 0.000 2.211 115 K HA -0.032 4.288 4.320 0.000 0.000 0.203 115 K C 2.092 178.542 176.600 -0.250 0.000 1.050 115 K CA 0.638 56.754 56.287 -0.285 0.000 0.945 115 K CB 0.025 32.187 32.500 -0.564 0.000 0.732 115 K HN 0.080 nan 8.250 nan 0.000 0.451 116 L N 0.519 121.646 121.223 -0.161 0.000 2.056 116 L HA -0.188 4.152 4.340 0.000 0.000 0.207 116 L C 2.398 179.215 176.870 -0.089 0.000 1.078 116 L CA 1.387 56.169 54.840 -0.097 0.000 0.749 116 L CB -0.476 41.566 42.059 -0.027 0.000 0.901 116 L HN 0.239 nan 8.230 nan 0.000 0.433 117 S N -0.910 114.743 115.700 -0.078 0.000 2.402 117 S HA -0.172 4.298 4.470 0.000 0.000 0.229 117 S C 1.672 176.225 174.600 -0.079 0.000 1.021 117 S CA 0.829 58.990 58.200 -0.063 0.000 0.974 117 S CB -0.353 62.818 63.200 -0.050 0.000 0.800 117 S HN 0.422 nan 8.310 nan 0.000 0.484 118 E N 1.378 121.514 120.200 -0.107 0.000 2.033 118 E HA -0.129 4.221 4.350 0.000 0.000 0.199 118 E C 1.998 178.522 176.600 -0.126 0.000 1.011 118 E CA 1.694 58.024 56.400 -0.118 0.000 0.815 118 E CB -0.385 29.223 29.700 -0.154 0.000 0.755 118 E HN 0.610 nan 8.360 nan 0.000 0.451 119 I N 0.478 120.946 120.570 -0.169 0.000 2.761 119 I HA -0.119 4.051 4.170 0.000 0.000 0.261 119 I C 1.796 177.855 176.117 -0.097 0.000 1.198 119 I CA 0.827 62.023 61.300 -0.174 0.000 1.482 119 I CB 0.071 37.891 38.000 -0.299 0.000 1.100 119 I HN 0.014 nan 8.210 nan 0.000 0.445 120 T N -0.561 113.948 114.554 -0.076 0.000 2.990 120 T HA 0.243 4.593 4.350 0.000 0.000 0.250 120 T C 1.619 176.297 174.700 -0.036 0.000 1.041 120 T CA 0.547 62.621 62.100 -0.044 0.000 1.010 120 T CB 0.673 69.520 68.868 -0.034 0.000 1.003 120 T HN 0.475 nan 8.240 nan 0.000 0.499 121 G N 1.466 110.240 108.800 -0.043 0.000 2.168 121 G HA2 -0.244 3.716 3.960 0.000 0.000 0.263 121 G HA3 -0.244 3.716 3.960 0.000 0.000 0.263 121 G C -0.019 174.864 174.900 -0.027 0.000 0.977 121 G CA 0.034 45.114 45.100 -0.033 0.000 0.659 121 G HN 0.471 nan 8.290 nan 0.000 0.533 122 L N 1.569 122.775 121.223 -0.028 0.000 2.375 122 L HA 0.421 4.761 4.340 0.000 0.000 0.271 122 L C 0.488 177.345 176.870 -0.023 0.000 1.107 122 L CA -0.418 54.409 54.840 -0.022 0.000 0.806 122 L CB 0.753 42.800 42.059 -0.020 0.000 1.146 122 L HN 0.104 nan 8.230 nan 0.000 0.447 123 D N 4.649 125.038 120.400 -0.018 0.000 2.424 123 D HA 0.034 4.674 4.640 0.000 0.000 0.244 123 D C -1.665 174.625 176.300 -0.016 0.000 1.134 123 D CA -0.878 53.112 54.000 -0.016 0.000 0.881 123 D CB 1.194 41.986 40.800 -0.012 0.000 1.191 123 D HN 0.341 nan 8.370 nan 0.000 0.445 124 P HA -0.171 nan 4.420 nan 0.000 0.222 124 P C 0.666 177.960 177.300 -0.011 0.000 1.142 124 P CA 1.113 64.203 63.100 -0.016 0.000 0.788 124 P CB 0.249 31.939 31.700 -0.016 0.000 0.767 125 D N -1.580 118.814 120.400 -0.009 0.000 2.123 125 D HA -0.138 4.502 4.640 0.000 0.000 0.200 125 D C 1.725 178.021 176.300 -0.007 0.000 0.976 125 D CA 0.658 54.654 54.000 -0.007 0.000 0.831 125 D CB -1.212 39.585 40.800 -0.005 0.000 0.974 125 D HN 0.003 nan 8.370 nan 0.000 0.469 126 L N 0.302 121.520 121.223 -0.008 0.000 2.056 126 L HA -0.026 4.314 4.340 0.000 0.000 0.207 126 L C 2.088 178.953 176.870 -0.008 0.000 1.078 126 L CA 1.148 55.983 54.840 -0.008 0.000 0.749 126 L CB -0.372 41.682 42.059 -0.009 0.000 0.901 126 L HN 0.123 nan 8.230 nan 0.000 0.433 127 I N -0.914 119.650 120.570 -0.010 0.000 2.361 127 I HA -0.263 3.907 4.170 0.000 0.000 0.251 127 I C 2.598 178.711 176.117 -0.006 0.000 1.133 127 I CA 1.145 62.440 61.300 -0.009 0.000 1.413 127 I CB -1.082 36.912 38.000 -0.010 0.000 1.073 127 I HN 0.307 nan 8.210 nan 0.000 0.424 128 R N 0.501 120.997 120.500 -0.006 0.000 2.090 128 R HA -0.101 4.239 4.340 0.000 0.000 0.228 128 R C 2.147 178.443 176.300 -0.006 0.000 1.110 128 R CA 0.944 57.041 56.100 -0.005 0.000 0.973 128 R CB 0.127 30.424 30.300 -0.005 0.000 0.869 128 R HN 0.238 nan 8.270 nan 0.000 0.440 129 E N -0.280 119.917 120.200 -0.006 0.000 2.230 129 E HA -0.073 4.277 4.350 0.000 0.000 0.192 129 E C 1.915 178.512 176.600 -0.005 0.000 0.987 129 E CA 0.597 56.994 56.400 -0.005 0.000 0.841 129 E CB 0.186 29.884 29.700 -0.004 0.000 0.783 129 E HN 0.139 nan 8.360 nan 0.000 0.481 130 V N 0.643 120.554 119.914 -0.005 0.000 2.379 130 V HA -0.165 3.955 4.120 0.000 0.000 0.245 130 V C 2.412 178.501 176.094 -0.008 0.000 1.044 130 V CA 0.999 63.295 62.300 -0.006 0.000 1.036 130 V CB -0.136 31.683 31.823 -0.008 0.000 0.664 130 V HN 0.054 nan 8.190 nan 0.000 0.453 131 V N -0.268 119.641 119.914 -0.008 0.000 2.427 131 V HA -0.218 3.902 4.120 0.000 0.000 0.248 131 V C 2.555 178.644 176.094 -0.009 0.000 1.051 131 V CA 1.868 64.162 62.300 -0.009 0.000 1.048 131 V CB -0.724 31.096 31.823 -0.006 0.000 0.666 131 V HN 0.458 nan 8.190 nan 0.000 0.456 132 R N -0.184 120.311 120.500 -0.008 0.000 2.092 132 R HA -0.090 4.250 4.340 0.000 0.000 0.231 132 R C 2.395 178.690 176.300 -0.009 0.000 1.119 132 R CA 1.384 57.478 56.100 -0.010 0.000 0.970 132 R CB -0.460 29.834 30.300 -0.010 0.000 0.864 132 R HN 0.535 nan 8.270 nan 0.000 0.440 133 A N 1.148 123.964 122.820 -0.006 0.000 1.930 133 A HA -0.119 4.201 4.320 0.000 0.000 0.217 133 A C 1.815 179.396 177.584 -0.004 0.000 1.175 133 A CA 1.162 53.197 52.037 -0.003 0.000 0.627 133 A CB -0.088 18.912 19.000 0.000 0.000 0.815 133 A HN 0.032 nan 8.150 nan 0.000 0.443 134 K N -0.502 119.894 120.400 -0.007 0.000 2.296 134 K HA 0.127 4.447 4.320 0.000 0.000 0.200 134 K C 1.486 178.083 176.600 -0.006 0.000 1.048 134 K CA 0.607 56.890 56.287 -0.007 0.000 0.966 134 K CB -0.064 32.430 32.500 -0.011 0.000 0.754 134 K HN 0.504 nan 8.250 nan 0.000 0.466 135 I N 0.345 120.910 120.570 -0.008 0.000 3.300 135 I HA -0.094 4.076 4.170 0.000 0.000 0.279 135 I C 1.794 177.901 176.117 -0.016 0.000 1.172 135 I CA 0.520 61.814 61.300 -0.011 0.000 1.431 135 I CB -0.264 37.728 38.000 -0.013 0.000 1.240 135 I HN -0.015 nan 8.210 nan 0.000 0.453 136 L N -0.147 121.066 121.223 -0.017 0.000 2.202 136 L HA 0.504 4.845 4.340 0.000 0.000 0.205 136 L C 0.817 177.680 176.870 -0.013 0.000 1.083 136 L CA 0.687 55.514 54.840 -0.020 0.000 0.790 136 L CB -1.274 40.772 42.059 -0.021 0.000 0.942 136 L HN 0.096 nan 8.230 nan 0.000 0.452 137 G N -0.994 107.802 108.800 -0.007 0.000 2.506 137 G HA2 0.502 4.462 3.960 0.000 0.000 0.292 137 G HA3 0.502 4.462 3.960 0.000 0.000 0.292 137 G C -1.112 173.788 174.900 0.001 0.000 1.425 137 G CA -0.036 45.062 45.100 -0.003 0.000 0.788 137 G HN 0.397 nan 8.290 nan 0.000 0.490 138 S N -0.270 115.430 115.700 0.001 0.000 2.607 138 S HA 0.609 5.079 4.470 0.000 0.000 0.272 138 S C 2.114 176.719 174.600 0.008 0.000 1.166 138 S CA 0.564 58.765 58.200 0.002 0.000 1.021 138 S CB 0.858 64.056 63.200 -0.003 0.000 1.113 138 S HN 1.959 nan 8.310 nan 0.000 0.531 139 A N 1.396 124.219 122.820 0.005 0.000 1.958 139 A HA -0.251 4.069 4.320 0.000 0.000 0.221 139 A C 2.274 179.875 177.584 0.029 0.000 1.178 139 A CA 2.258 54.304 52.037 0.015 0.000 0.642 139 A CB -1.270 17.727 19.000 -0.005 0.000 0.816 139 A HN 0.929 nan 8.150 nan 0.000 0.453 140 R N -0.753 119.751 120.500 0.006 0.000 2.115 140 R HA -0.152 4.189 4.340 0.000 0.000 0.239 140 R C 1.893 178.230 176.300 0.061 0.000 1.133 140 R CA 1.821 57.929 56.100 0.014 0.000 0.935 140 R CB -1.479 28.822 30.300 0.000 0.000 0.853 140 R HN 0.237 nan 8.270 nan 0.000 0.433 141 V N 1.256 121.195 119.914 0.041 0.000 2.233 141 V HA -0.253 3.867 4.120 0.000 0.000 0.247 141 V C 2.608 178.732 176.094 0.050 0.000 1.050 141 V CA 2.110 64.433 62.300 0.039 0.000 1.010 141 V CB -0.395 31.439 31.823 0.019 0.000 0.637 141 V HN 0.407 nan 8.190 nan 0.000 0.444 142 R N -1.049 119.482 120.500 0.050 0.000 2.081 142 R HA -0.183 4.157 4.340 0.000 0.000 0.235 142 R C 2.424 178.764 176.300 0.067 0.000 1.131 142 R CA 1.729 57.856 56.100 0.046 0.000 0.960 142 R CB -0.703 29.621 30.300 0.040 0.000 0.856 142 R HN 0.744 nan 8.270 nan 0.000 0.436 143 H N 1.137 120.206 119.070 -0.002 0.000 2.326 143 H HA -0.049 4.507 4.556 0.000 0.000 0.301 143 H C 1.912 177.239 175.328 -0.001 0.000 1.081 143 H CA 1.723 57.770 56.048 -0.002 0.000 1.334 143 H CB -0.037 29.724 29.762 -0.001 0.000 1.385 143 H HN 0.126 nan 8.280 nan 0.000 0.504 144 I N 0.772 121.457 120.570 0.192 0.000 2.141 144 I HA -0.120 4.050 4.170 0.000 0.000 0.236 144 I C -0.382 175.725 176.117 -0.018 0.000 1.071 144 I CA 0.444 61.791 61.300 0.079 0.000 1.345 144 I CB -1.266 36.824 38.000 0.150 0.000 1.066 144 I HN 0.275 nan 8.210 nan 0.000 0.406 145 P HA -0.127 nan 4.420 nan 0.000 0.203 145 P C 0.426 177.708 177.300 -0.029 0.000 0.968 145 P CA 1.008 64.104 63.100 -0.008 0.000 0.904 145 P CB -0.485 31.217 31.700 0.004 0.000 0.646 146 G N -0.067 108.718 108.800 -0.024 0.000 2.313 146 G HA2 0.198 4.158 3.960 0.000 0.000 0.250 146 G HA3 0.198 4.158 3.960 0.000 0.000 0.250 146 G C 0.130 174.991 174.900 -0.064 0.000 1.281 146 G CA -0.281 44.799 45.100 -0.034 0.000 0.917 146 G HN 0.101 nan 8.290 nan 0.000 0.501 147 L N 1.008 122.182 121.223 -0.081 0.000 2.394 147 L HA 0.106 4.446 4.340 0.000 0.000 0.229 147 L C 1.878 178.680 176.870 -0.113 0.000 1.225 147 L CA -0.176 54.581 54.840 -0.137 0.000 0.829 147 L CB 0.369 42.358 42.059 -0.117 0.000 1.195 147 L HN 0.704 nan 8.230 nan 0.000 0.548 148 K N -0.171 120.152 120.400 -0.129 0.000 3.156 148 K HA -0.090 4.230 4.320 0.000 0.000 0.276 148 K C 1.022 177.609 176.600 -0.022 0.000 0.852 148 K CA 0.679 56.932 56.287 -0.057 0.000 1.083 148 K CB -0.169 32.313 32.500 -0.029 0.000 1.018 148 K HN 0.339 nan 8.250 nan 0.000 0.444 149 E N 0.761 120.947 120.200 -0.022 0.000 2.051 149 E HA -0.103 4.247 4.350 0.000 0.000 0.192 149 E C 0.014 176.613 176.600 -0.002 0.000 0.991 149 E CA 1.476 57.869 56.400 -0.011 0.000 0.799 149 E CB -0.353 29.340 29.700 -0.011 0.000 0.748 149 E HN 0.679 nan 8.360 nan 0.000 0.449 150 T N -0.031 114.523 114.554 0.001 0.000 2.814 150 T HA 0.318 4.668 4.350 0.000 0.000 0.297 150 T C 0.852 175.561 174.700 0.016 0.000 0.956 150 T CA -0.514 61.590 62.100 0.007 0.000 1.123 150 T CB 0.447 69.320 68.868 0.007 0.000 0.902 150 T HN -0.047 nan 8.240 nan 0.000 0.528 151 L N 3.696 124.928 121.223 0.015 0.000 2.543 151 L HA 0.047 4.387 4.340 0.000 0.000 0.285 151 L C 1.503 178.389 176.870 0.028 0.000 1.236 151 L CA -0.521 54.332 54.840 0.022 0.000 0.871 151 L CB 0.177 42.245 42.059 0.015 0.000 1.121 151 L HN 0.766 nan 8.230 nan 0.000 0.501 152 D N 2.843 123.266 120.400 0.040 0.000 2.078 152 D HA -0.111 4.529 4.640 0.000 0.000 0.193 152 D C -0.851 175.461 176.300 0.021 0.000 0.990 152 D CA 1.474 55.499 54.000 0.041 0.000 0.827 152 D CB -1.158 39.671 40.800 0.048 0.000 0.975 152 D HN 0.499 nan 8.370 nan 0.000 0.451 153 P HA 0.068 nan 4.420 nan 0.000 0.208 153 P C 1.527 178.830 177.300 0.005 0.000 1.131 153 P CA 0.774 63.877 63.100 0.006 0.000 0.906 153 P CB 0.183 31.884 31.700 0.002 0.000 0.764 154 K N -0.150 120.253 120.400 0.006 0.000 2.063 154 K HA -0.081 4.239 4.320 0.000 0.000 0.208 154 K C 2.180 178.783 176.600 0.004 0.000 1.048 154 K CA 2.060 58.349 56.287 0.004 0.000 0.928 154 K CB -1.353 31.150 32.500 0.005 0.000 0.713 154 K HN 0.007 nan 8.250 nan 0.000 0.442 155 T N -0.057 114.501 114.554 0.006 0.000 2.588 155 T HA -0.153 4.197 4.350 0.000 0.000 0.261 155 T C 1.748 176.449 174.700 0.002 0.000 1.069 155 T CA 1.967 64.069 62.100 0.004 0.000 1.172 155 T CB -0.547 68.324 68.868 0.006 0.000 0.863 155 T HN 0.197 nan 8.240 nan 0.000 0.408 156 V N 1.131 121.047 119.914 0.003 0.000 2.469 156 V HA -0.184 3.936 4.120 0.000 0.000 0.251 156 V C 2.088 178.180 176.094 -0.002 0.000 1.064 156 V CA 2.198 64.498 62.300 0.000 0.000 1.066 156 V CB -0.714 31.110 31.823 0.002 0.000 0.667 156 V HN 0.554 nan 8.190 nan 0.000 0.461 157 E N -0.087 120.112 120.200 -0.001 0.000 2.110 157 E HA -0.241 4.109 4.350 0.000 0.000 0.193 157 E C 2.264 178.862 176.600 -0.003 0.000 0.988 157 E CA 1.729 58.127 56.400 -0.002 0.000 0.804 157 E CB -0.155 29.545 29.700 -0.001 0.000 0.745 157 E HN 0.775 nan 8.360 nan 0.000 0.458 158 E N 0.316 120.515 120.200 -0.002 0.000 2.077 158 E HA -0.180 4.170 4.350 0.000 0.000 0.193 158 E C 2.078 178.676 176.600 -0.003 0.000 0.989 158 E CA 0.784 57.183 56.400 -0.002 0.000 0.800 158 E CB -0.021 29.679 29.700 -0.001 0.000 0.746 158 E HN 0.279 nan 8.360 nan 0.000 0.452 159 I N 0.874 121.441 120.570 -0.004 0.000 2.286 159 I HA -0.245 3.925 4.170 0.000 0.000 0.248 159 I C 2.022 178.134 176.117 -0.009 0.000 1.115 159 I CA 1.123 62.419 61.300 -0.006 0.000 1.392 159 I CB -0.125 37.871 38.000 -0.006 0.000 1.065 159 I HN 0.042 nan 8.210 nan 0.000 0.418 160 D N 0.295 120.688 120.400 -0.011 0.000 2.219 160 D HA -0.167 4.473 4.640 0.000 0.000 0.205 160 D C 2.235 178.525 176.300 -0.017 0.000 0.970 160 D CA 0.982 54.971 54.000 -0.018 0.000 0.851 160 D CB 0.143 40.932 40.800 -0.019 0.000 0.943 160 D HN 0.314 nan 8.370 nan 0.000 0.488 161 Q N -0.102 119.693 119.800 -0.009 0.000 2.084 161 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 161 Q C 2.018 178.017 176.000 -0.001 0.000 0.978 161 Q CA 1.155 56.955 55.803 -0.005 0.000 0.844 161 Q CB 0.047 28.785 28.738 -0.001 0.000 0.898 161 Q HN 0.210 nan 8.270 nan 0.000 0.426 162 K N 0.416 120.816 120.400 0.001 0.000 2.148 162 K HA -0.083 4.237 4.320 0.000 0.000 0.204 162 K C 2.002 178.609 176.600 0.012 0.000 1.050 162 K CA 0.799 57.091 56.287 0.007 0.000 0.942 162 K CB -0.059 32.444 32.500 0.004 0.000 0.724 162 K HN 0.165 nan 8.250 nan 0.000 0.446 163 L N 1.139 122.361 121.223 -0.001 0.000 2.131 163 L HA -0.232 4.108 4.340 0.000 0.000 0.210 163 L C 2.050 178.912 176.870 -0.013 0.000 1.092 163 L CA 1.473 56.310 54.840 -0.006 0.000 0.759 163 L CB -0.262 41.779 42.059 -0.030 0.000 0.903 163 L HN 0.183 nan 8.230 nan 0.000 0.435 164 K N -0.223 120.167 120.400 -0.017 0.000 2.031 164 K HA -0.093 4.227 4.320 0.000 0.000 0.205 164 K C 2.212 178.821 176.600 0.014 0.000 1.049 164 K CA 1.515 57.794 56.287 -0.013 0.000 0.939 164 K CB -0.309 32.186 32.500 -0.009 0.000 0.717 164 K HN 0.287 nan 8.250 nan 0.000 0.438 165 S N 1.722 117.434 115.700 0.019 0.000 2.440 165 S HA -0.105 4.365 4.470 0.000 0.000 0.238 165 S C 0.947 175.575 174.600 0.047 0.000 1.010 165 S CA 0.490 58.707 58.200 0.028 0.000 0.972 165 S CB -0.755 62.461 63.200 0.026 0.000 0.774 165 S HN 0.153 nan 8.310 nan 0.000 0.501 166 L N 3.030 124.293 121.223 0.068 0.000 2.654 166 L HA 0.179 4.519 4.340 0.000 0.000 0.271 166 L C -1.970 174.933 176.870 0.055 0.000 1.169 166 L CA -1.576 53.338 54.840 0.123 0.000 0.947 166 L CB -0.318 41.853 42.059 0.186 0.000 1.232 166 L HN 0.099 nan 8.230 nan 0.000 0.486 167 P HA -0.073 nan 4.420 nan 0.000 0.278 167 P C 0.746 177.999 177.300 -0.078 0.000 1.268 167 P CA -0.304 62.758 63.100 -0.064 0.000 0.813 167 P CB 0.480 32.115 31.700 -0.109 0.000 1.180 168 K N 0.412 120.771 120.400 -0.068 0.000 2.107 168 K HA -0.237 4.083 4.320 0.000 0.000 0.211 168 K C 1.721 178.286 176.600 -0.059 0.000 1.049 168 K CA 2.110 58.369 56.287 -0.047 0.000 0.927 168 K CB -0.777 31.695 32.500 -0.047 0.000 0.714 168 K HN 0.464 nan 8.250 nan 0.000 0.452 169 E N -0.345 119.765 120.200 -0.149 0.000 2.012 169 E HA -0.167 4.183 4.350 0.000 0.000 0.197 169 E C 1.961 178.620 176.600 0.098 0.000 1.007 169 E CA 1.606 57.932 56.400 -0.123 0.000 0.816 169 E CB -0.435 29.047 29.700 -0.362 0.000 0.762 169 E HN 0.468 nan 8.360 nan 0.000 0.451 170 H N -0.348 118.848 119.070 0.210 0.000 2.562 170 H HA 0.219 4.775 4.556 0.000 0.000 0.267 170 H C 1.641 177.117 175.328 0.247 0.000 0.959 170 H CA 0.810 57.046 56.048 0.313 0.000 1.204 170 H CB 0.042 29.887 29.762 0.137 0.000 1.430 170 H HN 0.010 nan 8.280 nan 0.000 0.545 171 K N 2.131 122.648 120.400 0.195 0.000 2.097 171 K HA -0.106 4.214 4.320 0.000 0.000 0.206 171 K C 2.296 179.000 176.600 0.173 0.000 1.049 171 K CA 0.765 57.138 56.287 0.143 0.000 0.933 171 K CB 0.056 32.635 32.500 0.131 0.000 0.717 171 K HN 0.070 nan 8.250 nan 0.000 0.442 172 R N -0.532 120.040 120.500 0.120 0.000 2.134 172 R HA -0.241 4.099 4.340 0.000 0.000 0.248 172 R C 1.849 178.072 176.300 -0.128 0.000 1.143 172 R CA 2.269 58.341 56.100 -0.046 0.000 0.957 172 R CB -0.610 29.539 30.300 -0.252 0.000 0.867 172 R HN 0.364 nan 8.270 nan 0.000 0.441 173 Y N 0.597 120.949 120.300 0.088 0.000 2.224 173 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 173 Y C 2.373 178.293 175.900 0.032 0.000 1.146 173 Y CA 1.248 59.382 58.100 0.057 0.000 1.182 173 Y CB -0.267 38.225 38.460 0.053 0.000 0.983 173 Y HN 0.133 nan 8.280 nan 0.000 0.524 174 L N -0.502 120.802 121.223 0.135 0.000 1.994 174 L HA -0.277 4.063 4.340 0.000 0.000 0.208 174 L C 2.330 179.180 176.870 -0.032 0.000 1.071 174 L CA 1.790 56.632 54.840 0.004 0.000 0.745 174 L CB -0.511 41.483 42.059 -0.109 0.000 0.892 174 L HN 0.388 nan 8.230 nan 0.000 0.431 175 H N -0.240 118.836 119.070 0.010 0.000 2.456 175 H HA -0.127 4.429 4.556 0.000 0.000 0.296 175 H C 2.295 177.608 175.328 -0.026 0.000 1.079 175 H CA 1.708 57.748 56.048 -0.014 0.000 1.322 175 H CB 0.112 29.854 29.762 -0.033 0.000 1.388 175 H HN 0.462 nan 8.280 nan 0.000 0.538 176 I N 0.148 120.762 120.570 0.073 0.000 2.277 176 I HA -0.133 4.037 4.170 0.000 0.000 0.243 176 I C 2.812 178.948 176.117 0.032 0.000 1.094 176 I CA 0.684 61.996 61.300 0.020 0.000 1.393 176 I CB -0.268 37.712 38.000 -0.032 0.000 1.078 176 I HN 0.101 nan 8.210 nan 0.000 0.417 177 A N 1.307 124.158 122.820 0.052 0.000 1.892 177 A HA -0.235 4.085 4.320 0.000 0.000 0.218 177 A C 2.423 180.019 177.584 0.019 0.000 1.188 177 A CA 1.612 53.673 52.037 0.040 0.000 0.631 177 A CB -0.595 18.432 19.000 0.045 0.000 0.822 177 A HN 0.274 nan 8.150 nan 0.000 0.447 178 R N -0.297 120.213 120.500 0.018 0.000 2.088 178 R HA -0.155 4.185 4.340 0.000 0.000 0.232 178 R C 2.034 178.342 176.300 0.013 0.000 1.136 178 R CA 1.703 57.810 56.100 0.012 0.000 0.926 178 R CB -0.836 29.473 30.300 0.015 0.000 0.837 178 R HN 0.719 nan 8.270 nan 0.000 0.429 179 E N -0.192 120.021 120.200 0.022 0.000 2.160 179 E HA -0.139 4.211 4.350 0.000 0.000 0.195 179 E C 2.051 178.652 176.600 0.001 0.000 0.991 179 E CA 1.126 57.535 56.400 0.015 0.000 0.810 179 E CB -0.241 29.467 29.700 0.013 0.000 0.742 179 E HN 0.511 nan 8.360 nan 0.000 0.466 180 G N 1.602 110.400 108.800 -0.003 0.000 2.421 180 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 180 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 180 G C 1.509 176.399 174.900 -0.017 0.000 1.171 180 G CA 0.366 45.457 45.100 -0.014 0.000 0.775 180 G HN 0.103 nan 8.290 nan 0.000 0.543 181 E N 0.862 121.055 120.200 -0.012 0.000 2.058 181 E HA -0.137 4.213 4.350 0.000 0.000 0.194 181 E C 2.956 179.538 176.600 -0.030 0.000 0.997 181 E CA 1.211 57.599 56.400 -0.020 0.000 0.801 181 E CB -0.448 29.243 29.700 -0.015 0.000 0.746 181 E HN 0.288 nan 8.360 nan 0.000 0.450 182 A N 1.212 124.019 122.820 -0.022 0.000 1.908 182 A HA -0.141 4.179 4.320 0.000 0.000 0.218 182 A C 2.445 180.016 177.584 -0.022 0.000 1.181 182 A CA 2.370 54.388 52.037 -0.031 0.000 0.627 182 A CB -0.737 18.263 19.000 -0.000 0.000 0.818 182 A HN 0.326 nan 8.150 nan 0.000 0.445 183 A N -0.160 122.664 122.820 0.005 0.000 1.917 183 A HA -0.245 4.075 4.320 0.000 0.000 0.219 183 A C 2.257 179.828 177.584 -0.021 0.000 1.182 183 A CA 1.934 53.980 52.037 0.015 0.000 0.633 183 A CB -0.607 18.382 19.000 -0.018 0.000 0.819 183 A HN 0.578 nan 8.150 nan 0.000 0.448 184 R N -0.345 120.127 120.500 -0.047 0.000 2.139 184 R HA -0.208 4.132 4.340 0.000 0.000 0.243 184 R C 2.096 178.347 176.300 -0.081 0.000 1.145 184 R CA 1.921 57.979 56.100 -0.069 0.000 0.976 184 R CB -0.269 29.999 30.300 -0.054 0.000 0.866 184 R HN 0.747 nan 8.270 nan 0.000 0.449 185 Q N -1.259 118.486 119.800 -0.092 0.000 2.163 185 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 185 Q C 1.809 177.722 176.000 -0.145 0.000 0.954 185 Q CA 0.660 56.381 55.803 -0.136 0.000 0.851 185 Q CB -0.025 28.598 28.738 -0.192 0.000 0.928 185 Q HN 0.552 nan 8.270 nan 0.000 0.459 186 H N 0.543 119.579 119.070 -0.057 0.000 2.521 186 H HA 0.015 4.571 4.556 0.000 0.000 0.286 186 H C 1.917 177.201 175.328 -0.074 0.000 1.034 186 H CA 0.669 56.686 56.048 -0.052 0.000 1.278 186 H CB 0.275 30.010 29.762 -0.046 0.000 1.386 186 H HN 0.197 nan 8.280 nan 0.000 0.567 187 L N 0.046 121.262 121.223 -0.012 0.000 2.162 187 L HA -0.037 4.303 4.340 0.000 0.000 0.205 187 L C 2.055 178.859 176.870 -0.111 0.000 1.086 187 L CA 0.574 55.346 54.840 -0.114 0.000 0.778 187 L CB -0.039 41.872 42.059 -0.247 0.000 0.928 187 L HN 0.136 nan 8.230 nan 0.000 0.446 188 I N -0.333 120.182 120.570 -0.092 0.000 2.394 188 I HA -0.246 3.924 4.170 0.000 0.000 0.251 188 I C 2.225 178.309 176.117 -0.055 0.000 1.136 188 I CA 0.971 62.233 61.300 -0.064 0.000 1.425 188 I CB -0.225 37.736 38.000 -0.064 0.000 1.079 188 I HN 0.333 nan 8.210 nan 0.000 0.425 189 E N 1.434 121.609 120.200 -0.043 0.000 2.015 189 E HA -0.183 4.167 4.350 0.000 0.000 0.191 189 E C 2.427 179.034 176.600 0.011 0.000 0.991 189 E CA 1.291 57.678 56.400 -0.021 0.000 0.802 189 E CB -0.234 29.475 29.700 0.015 0.000 0.759 189 E HN 0.462 nan 8.360 nan 0.000 0.447 190 A N 1.784 124.623 122.820 0.031 0.000 1.948 190 A HA -0.182 4.138 4.320 0.000 0.000 0.220 190 A C 1.589 179.202 177.584 0.049 0.000 1.177 190 A CA 1.233 53.296 52.037 0.043 0.000 0.636 190 A CB -0.365 18.653 19.000 0.031 0.000 0.815 190 A HN 0.142 nan 8.150 nan 0.000 0.449 191 N N -0.203 118.521 118.700 0.041 0.000 2.920 191 N HA 0.342 5.082 4.740 0.000 0.000 0.310 191 N C 0.213 175.748 175.510 0.043 0.000 1.384 191 N CA -0.002 53.095 53.050 0.079 0.000 1.083 191 N CB 0.493 39.073 38.487 0.155 0.000 1.389 191 N HN 0.406 nan 8.380 nan 0.000 0.521 192 L N -0.394 120.835 121.223 0.011 0.000 2.556 192 L HA 0.200 4.540 4.340 0.000 0.000 0.226 192 L C 2.332 179.265 176.870 0.105 0.000 1.089 192 L CA 0.220 55.013 54.840 -0.079 0.000 0.864 192 L CB 0.266 42.132 42.059 -0.321 0.000 1.067 192 L HN 0.092 nan 8.230 nan 0.000 0.477 193 R N -0.390 120.199 120.500 0.148 0.000 2.119 193 R HA -0.077 4.263 4.340 0.000 0.000 0.222 193 R C 2.106 178.490 176.300 0.141 0.000 1.088 193 R CA 0.679 56.885 56.100 0.177 0.000 0.984 193 R CB 0.039 30.423 30.300 0.141 0.000 0.884 193 R HN 0.191 nan 8.270 nan 0.000 0.447 194 L N 0.892 122.182 121.223 0.112 0.000 2.017 194 L HA -0.157 4.183 4.340 0.000 0.000 0.208 194 L C 1.954 178.877 176.870 0.089 0.000 1.073 194 L CA 1.811 56.711 54.840 0.100 0.000 0.745 194 L CB -0.812 41.310 42.059 0.105 0.000 0.894 194 L HN 0.036 nan 8.230 nan 0.000 0.432 195 V N -0.239 119.720 119.914 0.075 0.000 2.220 195 V HA -0.309 3.811 4.120 0.000 0.000 0.246 195 V C 2.736 178.872 176.094 0.070 0.000 1.049 195 V CA 1.917 64.243 62.300 0.044 0.000 1.003 195 V CB -1.014 30.813 31.823 0.007 0.000 0.634 195 V HN 0.303 nan 8.190 nan 0.000 0.444 196 V N 1.168 121.172 119.914 0.149 0.000 2.278 196 V HA -0.323 3.797 4.120 0.000 0.000 0.251 196 V C 2.835 179.055 176.094 0.209 0.000 1.062 196 V CA 2.668 65.091 62.300 0.205 0.000 1.038 196 V CB -1.266 30.751 31.823 0.324 0.000 0.646 196 V HN 0.770 nan 8.190 nan 0.000 0.447 197 S N -0.044 115.760 115.700 0.173 0.000 2.368 197 S HA -0.186 4.284 4.470 0.000 0.000 0.225 197 S C 1.955 176.642 174.600 0.144 0.000 1.030 197 S CA 1.920 60.213 58.200 0.155 0.000 0.999 197 S CB -0.569 62.702 63.200 0.119 0.000 0.844 197 S HN 0.529 nan 8.310 nan 0.000 0.459 198 I N 2.279 122.916 120.570 0.112 0.000 2.090 198 I HA -0.128 4.042 4.170 0.000 0.000 0.236 198 I C 3.121 179.321 176.117 0.139 0.000 1.064 198 I CA 1.230 62.596 61.300 0.111 0.000 1.324 198 I CB -0.849 37.179 38.000 0.047 0.000 1.044 198 I HN 0.463 nan 8.210 nan 0.000 0.399 199 A N 0.256 123.102 122.820 0.042 0.000 2.148 199 A HA -0.285 4.035 4.320 0.000 0.000 0.222 199 A C 2.176 179.760 177.584 0.000 0.000 1.161 199 A CA 1.813 53.810 52.037 -0.067 0.000 0.662 199 A CB -0.616 18.227 19.000 -0.262 0.000 0.799 199 A HN 0.342 nan 8.150 nan 0.000 0.466 200 K N -0.658 119.880 120.400 0.230 0.000 2.439 200 K HA 0.014 4.334 4.320 0.000 0.000 0.197 200 K C 1.614 178.410 176.600 0.327 0.000 1.041 200 K CA 1.069 57.672 56.287 0.527 0.000 0.970 200 K CB -0.014 32.739 32.500 0.421 0.000 0.773 200 K HN 0.491 nan 8.250 nan 0.000 0.479 201 K N -1.314 119.223 120.400 0.228 0.000 2.348 201 K HA 0.063 4.383 4.320 0.000 0.000 0.194 201 K C -0.109 176.499 176.600 0.012 0.000 1.052 201 K CA 0.177 56.524 56.287 0.101 0.000 1.004 201 K CB 0.509 33.030 32.500 0.035 0.000 0.873 201 K HN 0.030 nan 8.250 nan 0.000 0.523 202 Y N 1.045 121.360 120.300 0.024 0.000 2.882 202 Y HA 0.089 4.639 4.550 0.000 0.000 0.361 202 Y C 1.350 177.263 175.900 0.022 0.000 1.058 202 Y CA 0.031 58.132 58.100 0.001 0.000 1.575 202 Y CB -0.121 38.317 38.460 -0.038 0.000 1.383 202 Y HN -0.017 nan 8.280 nan 0.000 0.515 203 T N -1.314 113.340 114.554 0.166 0.000 2.732 203 T HA -0.093 4.257 4.350 0.000 0.000 0.261 203 T C 2.011 176.785 174.700 0.124 0.000 1.040 203 T CA 1.438 63.657 62.100 0.198 0.000 1.145 203 T CB -0.273 68.745 68.868 0.249 0.000 0.866 203 T HN 0.582 nan 8.240 nan 0.000 0.427 204 G N 1.112 109.954 108.800 0.070 0.000 3.379 204 G HA2 0.050 4.010 3.960 0.000 0.000 0.253 204 G HA3 0.050 4.010 3.960 0.000 0.000 0.253 204 G C 1.320 176.240 174.900 0.033 0.000 1.262 204 G CA -0.368 44.758 45.100 0.043 0.000 0.959 204 G HN 0.252 nan 8.290 nan 0.000 0.524 205 R N 0.038 120.567 120.500 0.049 0.000 2.161 205 R HA 0.100 4.440 4.340 0.000 0.000 0.213 205 R C 1.573 177.893 176.300 0.033 0.000 1.055 205 R CA 0.915 57.040 56.100 0.042 0.000 0.996 205 R CB 0.355 30.696 30.300 0.069 0.000 0.901 205 R HN 0.453 nan 8.270 nan 0.000 0.456 206 G N 0.575 109.397 108.800 0.038 0.000 2.165 206 G HA2 -0.096 3.864 3.960 0.000 0.000 0.144 206 G HA3 -0.096 3.864 3.960 0.000 0.000 0.144 206 G C -0.374 174.545 174.900 0.031 0.000 1.049 206 G CA -0.616 44.502 45.100 0.029 0.000 0.741 206 G HN 0.097 nan 8.290 nan 0.000 0.493 207 L N 0.914 122.162 121.223 0.040 0.000 2.354 207 L HA 0.712 5.052 4.340 0.000 0.000 0.264 207 L C 0.392 177.295 176.870 0.055 0.000 1.008 207 L CA -0.919 53.942 54.840 0.035 0.000 0.819 207 L CB 2.144 44.215 42.059 0.020 0.000 1.339 207 L HN 0.148 nan 8.230 nan 0.000 0.420 208 S N 0.861 116.592 115.700 0.051 0.000 2.580 208 S HA 0.124 4.594 4.470 0.000 0.000 0.274 208 S C 0.654 175.319 174.600 0.108 0.000 1.329 208 S CA -0.445 57.807 58.200 0.088 0.000 1.036 208 S CB 0.947 64.190 63.200 0.072 0.000 0.919 208 S HN 0.504 nan 8.310 nan 0.000 0.515 209 F N 2.136 122.104 119.950 0.029 0.000 2.091 209 F HA -0.138 4.389 4.527 0.000 0.000 0.299 209 F C 1.811 177.637 175.800 0.044 0.000 1.103 209 F CA 1.636 59.658 58.000 0.037 0.000 1.228 209 F CB -0.286 38.730 39.000 0.027 0.000 0.984 209 F HN 0.544 nan 8.300 nan 0.000 0.477 210 L N -0.373 120.954 121.223 0.173 0.000 2.083 210 L HA -0.236 4.104 4.340 0.000 0.000 0.209 210 L C 1.944 178.822 176.870 0.014 0.000 1.083 210 L CA 1.585 56.480 54.840 0.092 0.000 0.752 210 L CB -0.743 41.383 42.059 0.113 0.000 0.899 210 L HN 0.102 nan 8.230 nan 0.000 0.433 211 D N -0.141 120.264 120.400 0.009 0.000 2.144 211 D HA -0.133 4.507 4.640 0.000 0.000 0.200 211 D C 2.323 178.589 176.300 -0.057 0.000 0.978 211 D CA 0.958 54.952 54.000 -0.010 0.000 0.833 211 D CB -0.058 40.744 40.800 0.003 0.000 0.961 211 D HN 0.172 nan 8.370 nan 0.000 0.470 212 L N 0.149 121.307 121.223 -0.109 0.000 2.005 212 L HA -0.117 4.223 4.340 0.000 0.000 0.207 212 L C 2.249 178.991 176.870 -0.214 0.000 1.072 212 L CA 0.862 55.600 54.840 -0.170 0.000 0.744 212 L CB -0.346 41.579 42.059 -0.224 0.000 0.895 212 L HN 0.045 nan 8.230 nan 0.000 0.433 213 I N -1.160 119.231 120.570 -0.299 0.000 2.286 213 I HA -0.277 3.893 4.170 0.000 0.000 0.248 213 I C 2.617 178.694 176.117 -0.065 0.000 1.115 213 I CA 0.981 62.165 61.300 -0.193 0.000 1.392 213 I CB -0.500 37.443 38.000 -0.095 0.000 1.065 213 I HN 0.306 nan 8.210 nan 0.000 0.418 214 Q N 0.740 120.519 119.800 -0.035 0.000 2.084 214 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 214 Q C 2.220 178.197 176.000 -0.037 0.000 0.978 214 Q CA 1.390 57.186 55.803 -0.011 0.000 0.844 214 Q CB -0.277 28.468 28.738 0.011 0.000 0.898 214 Q HN 0.550 nan 8.270 nan 0.000 0.426 215 E N -0.279 119.888 120.200 -0.055 0.000 2.072 215 E HA -0.109 4.241 4.350 0.000 0.000 0.191 215 E C 1.989 178.548 176.600 -0.069 0.000 0.985 215 E CA 1.116 57.481 56.400 -0.058 0.000 0.801 215 E CB -0.274 29.383 29.700 -0.071 0.000 0.750 215 E HN 0.450 nan 8.360 nan 0.000 0.452 216 G N 1.728 110.471 108.800 -0.095 0.000 2.442 216 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 216 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 216 G C 1.494 176.363 174.900 -0.052 0.000 1.141 216 G CA 0.784 45.827 45.100 -0.095 0.000 0.763 216 G HN 0.180 nan 8.290 nan 0.000 0.554 217 N N 0.274 118.941 118.700 -0.055 0.000 2.120 217 N HA -0.104 4.636 4.740 0.000 0.000 0.188 217 N C 2.168 177.662 175.510 -0.027 0.000 1.024 217 N CA 1.406 54.421 53.050 -0.058 0.000 0.852 217 N CB -0.433 37.999 38.487 -0.092 0.000 1.003 217 N HN 0.484 nan 8.380 nan 0.000 0.424 218 Q N 0.171 119.958 119.800 -0.021 0.000 2.224 218 Q HA 0.009 4.350 4.340 0.000 0.000 0.203 218 Q C 1.807 177.821 176.000 0.024 0.000 0.970 218 Q CA 1.665 57.466 55.803 -0.004 0.000 0.865 218 Q CB -0.493 28.242 28.738 -0.005 0.000 0.922 218 Q HN 0.367 nan 8.270 nan 0.000 0.445 219 G N 0.433 109.251 108.800 0.030 0.000 2.408 219 G HA2 -0.192 3.768 3.960 0.000 0.000 0.215 219 G HA3 -0.192 3.768 3.960 0.000 0.000 0.215 219 G C 1.328 176.308 174.900 0.134 0.000 1.156 219 G CA 0.553 45.711 45.100 0.097 0.000 0.793 219 G HN 0.404 nan 8.290 nan 0.000 0.535 220 L N 0.312 121.594 121.223 0.097 0.000 2.083 220 L HA 0.068 4.408 4.340 0.000 0.000 0.209 220 L C 2.636 179.609 176.870 0.172 0.000 1.083 220 L CA 1.030 55.963 54.840 0.155 0.000 0.752 220 L CB -0.132 42.009 42.059 0.136 0.000 0.899 220 L HN 0.210 nan 8.230 nan 0.000 0.433 221 I N -0.922 119.697 120.570 0.082 0.000 2.493 221 I HA -0.261 3.909 4.170 0.000 0.000 0.254 221 I C 2.626 178.745 176.117 0.002 0.000 1.160 221 I CA 0.905 62.233 61.300 0.046 0.000 1.445 221 I CB -0.338 37.666 38.000 0.006 0.000 1.086 221 I HN 0.196 nan 8.210 nan 0.000 0.433 222 R N 0.758 121.235 120.500 -0.039 0.000 2.092 222 R HA -0.119 4.221 4.340 0.000 0.000 0.231 222 R C 2.446 178.422 176.300 -0.540 0.000 1.119 222 R CA 1.402 57.362 56.100 -0.234 0.000 0.970 222 R CB -0.230 30.012 30.300 -0.098 0.000 0.864 222 R HN 0.377 nan 8.270 nan 0.000 0.440 223 A N 0.133 122.771 122.820 -0.304 0.000 1.898 223 A HA -0.103 4.218 4.320 0.000 0.000 0.216 223 A C 2.180 179.907 177.584 0.238 0.000 1.181 223 A CA 1.216 53.096 52.037 -0.261 0.000 0.620 223 A CB -0.526 18.492 19.000 0.030 0.000 0.819 223 A HN 0.177 nan 8.150 nan 0.000 0.442 224 V N 0.257 120.420 119.914 0.414 0.000 2.568 224 V HA -0.288 3.832 4.120 0.000 0.000 0.253 224 V C 2.482 178.669 176.094 0.156 0.000 1.072 224 V CA 2.439 64.934 62.300 0.326 0.000 1.084 224 V CB -0.643 31.241 31.823 0.101 0.000 0.676 224 V HN 0.836 nan 8.190 nan 0.000 0.469 225 E N 0.002 120.220 120.200 0.030 0.000 2.072 225 E HA -0.176 4.174 4.350 0.000 0.000 0.190 225 E C 2.035 178.654 176.600 0.033 0.000 0.982 225 E CA 1.001 57.395 56.400 -0.010 0.000 0.803 225 E CB 0.078 29.724 29.700 -0.090 0.000 0.755 225 E HN 0.385 nan 8.360 nan 0.000 0.453 226 K N 0.013 120.443 120.400 0.049 0.000 2.379 226 K HA 0.025 4.345 4.320 0.000 0.000 0.194 226 K C 0.073 176.802 176.600 0.216 0.000 1.031 226 K CA -0.174 56.205 56.287 0.153 0.000 1.037 226 K CB -0.125 32.512 32.500 0.228 0.000 0.824 226 K HN 0.117 nan 8.250 nan 0.000 0.516 227 F N 4.135 124.146 119.950 0.102 0.000 2.557 227 F HA -0.027 4.500 4.527 0.000 0.000 0.384 227 F C 0.041 175.811 175.800 -0.051 0.000 1.057 227 F CA -0.591 57.354 58.000 -0.091 0.000 1.169 227 F CB 0.167 39.251 39.000 0.139 0.000 1.070 227 F HN -0.028 nan 8.300 nan 0.000 0.554 228 E N 7.472 127.073 120.200 -0.998 0.000 1.963 228 E HA -0.029 4.321 4.350 0.000 0.000 0.274 228 E C 0.186 175.924 176.600 -1.437 0.000 1.061 228 E CA -0.290 55.594 56.400 -0.861 0.000 0.847 228 E CB 0.072 29.492 29.700 -0.465 0.000 1.083 228 E HN 0.835 nan 8.360 nan 0.000 0.402 229 Y N 3.689 123.233 120.300 -1.260 0.000 2.403 229 Y HA -0.116 4.434 4.550 0.000 0.000 0.291 229 Y C 1.533 177.144 175.900 -0.482 0.000 1.143 229 Y CA 0.956 58.566 58.100 -0.817 0.000 1.257 229 Y CB -0.105 38.219 38.460 -0.227 0.000 0.984 229 Y HN 0.203 nan 8.280 nan 0.000 0.550 230 K N 0.946 120.811 120.400 -0.892 0.000 2.044 230 K HA -0.123 4.197 4.320 0.000 0.000 0.210 230 K C 0.477 176.738 176.600 -0.564 0.000 1.049 230 K CA 1.479 57.302 56.287 -0.775 0.000 0.927 230 K CB -0.159 32.058 32.500 -0.472 0.000 0.713 230 K HN 0.328 nan 8.250 nan 0.000 0.443 231 R N 1.624 121.767 120.500 -0.595 0.000 2.357 231 R HA 0.046 4.386 4.340 0.000 0.000 0.330 231 R C 0.802 176.632 176.300 -0.784 0.000 1.102 231 R CA -0.307 55.427 56.100 -0.611 0.000 0.974 231 R CB 0.536 30.438 30.300 -0.664 0.000 1.002 231 R HN 0.029 nan 8.270 nan 0.000 0.463 232 R N 3.455 123.723 120.500 -0.387 0.000 2.165 232 R HA -0.193 4.147 4.340 0.000 0.000 0.254 232 R C 0.085 176.359 176.300 -0.044 0.000 1.153 232 R CA 1.386 57.385 56.100 -0.168 0.000 0.971 232 R CB -0.704 29.571 30.300 -0.041 0.000 0.878 232 R HN 0.563 nan 8.270 nan 0.000 0.449 233 F N 1.166 121.219 119.950 0.173 0.000 2.623 233 F HA 0.024 4.551 4.527 0.000 0.000 0.381 233 F C 0.520 176.464 175.800 0.240 0.000 1.081 233 F CA -1.038 57.075 58.000 0.188 0.000 1.293 233 F CB -0.170 38.936 39.000 0.177 0.000 1.006 233 F HN -0.053 nan 8.300 nan 0.000 0.578 234 K N 2.689 123.257 120.400 0.281 0.000 2.090 234 K HA 0.332 4.652 4.320 0.000 0.000 0.250 234 K C 0.252 176.813 176.600 -0.065 0.000 1.004 234 K CA -0.510 55.812 56.287 0.060 0.000 0.919 234 K CB 0.287 32.842 32.500 0.093 0.000 1.045 234 K HN 0.524 nan 8.250 nan 0.000 0.471 235 F N 1.285 120.956 119.950 -0.466 0.000 2.236 235 F HA -0.252 4.275 4.527 0.000 0.000 0.302 235 F C 1.663 177.457 175.800 -0.011 0.000 1.073 235 F CA 1.745 59.533 58.000 -0.354 0.000 1.336 235 F CB -0.253 38.560 39.000 -0.312 0.000 1.040 235 F HN 0.718 nan 8.300 nan 0.000 0.507 236 S N -0.722 115.036 115.700 0.096 0.000 2.365 236 S HA -0.245 4.225 4.470 0.000 0.000 0.221 236 S C 1.994 176.617 174.600 0.039 0.000 1.037 236 S CA 2.113 60.360 58.200 0.078 0.000 1.060 236 S CB -0.925 62.329 63.200 0.091 0.000 0.974 236 S HN 0.422 nan 8.310 nan 0.000 0.427 237 T N 0.513 115.110 114.554 0.072 0.000 2.929 237 T HA -0.078 4.272 4.350 0.000 0.000 0.271 237 T C 1.451 176.194 174.700 0.071 0.000 1.085 237 T CA 1.074 63.215 62.100 0.067 0.000 1.125 237 T CB -0.324 68.587 68.868 0.072 0.000 0.874 237 T HN 0.386 nan 8.240 nan 0.000 0.494 238 Y N 1.554 121.795 120.300 -0.099 0.000 2.206 238 Y HA 0.186 4.736 4.550 0.000 0.000 0.292 238 Y C 2.580 178.428 175.900 -0.087 0.000 1.123 238 Y CA 0.605 58.652 58.100 -0.088 0.000 1.142 238 Y CB -0.648 37.682 38.460 -0.217 0.000 1.006 238 Y HN 0.177 nan 8.280 nan 0.000 0.518 239 A N -0.985 121.674 122.820 -0.267 0.000 1.972 239 A HA -0.174 4.146 4.320 0.000 0.000 0.219 239 A C 2.188 179.768 177.584 -0.006 0.000 1.169 239 A CA 2.122 54.055 52.037 -0.174 0.000 0.635 239 A CB -1.238 17.666 19.000 -0.160 0.000 0.810 239 A HN 0.477 nan 8.150 nan 0.000 0.446 240 T N -1.548 113.001 114.554 -0.007 0.000 2.665 240 T HA -0.251 4.099 4.350 0.000 0.000 0.268 240 T C 1.493 176.180 174.700 -0.022 0.000 1.035 240 T CA 1.727 63.829 62.100 0.002 0.000 1.151 240 T CB -0.350 68.533 68.868 0.024 0.000 0.862 240 T HN 0.785 nan 8.240 nan 0.000 0.438 241 W N 0.048 121.220 121.300 -0.215 0.000 2.408 241 W HA 0.012 4.672 4.660 0.000 0.000 0.311 241 W C 1.696 177.997 176.519 -0.363 0.000 1.190 241 W CA 0.389 57.538 57.345 -0.326 0.000 1.321 241 W CB -0.493 28.684 29.460 -0.471 0.000 1.143 241 W HN 0.239 nan 8.180 nan 0.000 0.501 242 W N 0.255 121.599 121.300 0.073 0.000 2.468 242 W HA -0.117 4.543 4.660 0.000 0.000 0.262 242 W C 2.037 178.422 176.519 -0.222 0.000 1.241 242 W CA 0.841 58.162 57.345 -0.040 0.000 1.232 242 W CB -0.201 29.293 29.460 0.057 0.000 1.124 242 W HN -0.095 nan 8.180 nan 0.000 0.597 243 I N -0.839 119.702 120.570 -0.049 0.000 2.512 243 I HA -0.118 4.052 4.170 0.000 0.000 0.247 243 I C 2.417 178.356 176.117 -0.297 0.000 1.094 243 I CA 0.586 61.817 61.300 -0.115 0.000 1.427 243 I CB -0.389 37.569 38.000 -0.070 0.000 1.149 243 I HN -0.246 nan 8.210 nan 0.000 0.438 244 R N 0.385 120.658 120.500 -0.380 0.000 2.170 244 R HA -0.239 4.101 4.340 0.000 0.000 0.242 244 R C 2.174 178.118 176.300 -0.594 0.000 1.145 244 R CA 1.347 57.136 56.100 -0.518 0.000 0.984 244 R CB -0.103 29.951 30.300 -0.410 0.000 0.869 244 R HN 0.311 nan 8.270 nan 0.000 0.455 245 Q N -0.276 119.099 119.800 -0.708 0.000 2.062 245 Q HA 0.035 4.375 4.340 0.000 0.000 0.196 245 Q C 1.995 177.746 176.000 -0.415 0.000 0.967 245 Q CA 1.779 57.163 55.803 -0.697 0.000 0.832 245 Q CB -0.290 27.785 28.738 -1.105 0.000 0.899 245 Q HN 0.321 nan 8.270 nan 0.000 0.442 246 A N 0.235 122.866 122.820 -0.315 0.000 1.908 246 A HA -0.179 4.141 4.320 0.000 0.000 0.218 246 A C 2.069 179.536 177.584 -0.196 0.000 1.181 246 A CA 1.519 53.450 52.037 -0.176 0.000 0.627 246 A CB -0.763 18.182 19.000 -0.091 0.000 0.818 246 A HN 0.402 nan 8.150 nan 0.000 0.445 247 I N -0.421 119.982 120.570 -0.279 0.000 2.286 247 I HA -0.200 3.970 4.170 0.000 0.000 0.245 247 I C 2.132 178.087 176.117 -0.269 0.000 1.104 247 I CA 0.974 62.098 61.300 -0.293 0.000 1.397 247 I CB -0.482 37.252 38.000 -0.444 0.000 1.072 247 I HN 0.305 nan 8.210 nan 0.000 0.417 248 N N 1.090 119.594 118.700 -0.326 0.000 2.223 248 N HA -0.198 4.542 4.740 0.000 0.000 0.185 248 N C 1.948 177.385 175.510 -0.123 0.000 1.016 248 N CA 1.144 54.077 53.050 -0.195 0.000 0.863 248 N CB -0.198 38.171 38.487 -0.196 0.000 0.983 248 N HN 0.390 nan 8.380 nan 0.000 0.429 249 R N 1.103 121.519 120.500 -0.140 0.000 2.062 249 R HA 0.015 4.355 4.340 0.000 0.000 0.231 249 R C 2.160 178.422 176.300 -0.063 0.000 1.136 249 R CA 1.598 57.644 56.100 -0.089 0.000 0.948 249 R CB -0.499 29.750 30.300 -0.085 0.000 0.845 249 R HN 0.041 nan 8.270 nan 0.000 0.430 250 A N 1.275 124.051 122.820 -0.073 0.000 1.892 250 A HA -0.181 4.139 4.320 0.000 0.000 0.218 250 A C 2.296 179.859 177.584 -0.035 0.000 1.188 250 A CA 1.931 53.937 52.037 -0.051 0.000 0.631 250 A CB -0.773 18.189 19.000 -0.062 0.000 0.822 250 A HN 0.460 nan 8.150 nan 0.000 0.447 251 I N -0.618 119.930 120.570 -0.037 0.000 2.454 251 I HA -0.269 3.901 4.170 0.000 0.000 0.254 251 I C 2.738 178.853 176.117 -0.004 0.000 1.156 251 I CA 1.013 62.308 61.300 -0.008 0.000 1.433 251 I CB -0.146 37.864 38.000 0.018 0.000 1.082 251 I HN 0.392 nan 8.210 nan 0.000 0.432 252 A N -0.345 122.468 122.820 -0.013 0.000 1.984 252 A HA -0.098 4.222 4.320 0.000 0.000 0.214 252 A C 1.827 179.408 177.584 -0.005 0.000 1.173 252 A CA 1.107 53.140 52.037 -0.006 0.000 0.673 252 A CB -0.199 18.796 19.000 -0.009 0.000 0.830 252 A HN 0.242 nan 8.150 nan 0.000 0.453 253 D N -0.657 119.737 120.400 -0.010 0.000 2.240 253 D HA 0.003 4.643 4.640 0.000 0.000 0.206 253 D C 1.986 178.284 176.300 -0.004 0.000 0.963 253 D CA 1.056 55.052 54.000 -0.007 0.000 0.863 253 D CB 0.065 40.859 40.800 -0.010 0.000 0.973 253 D HN 0.593 nan 8.370 nan 0.000 0.501 254 Q N -0.617 119.180 119.800 -0.005 0.000 2.322 254 Q HA 0.338 4.678 4.340 0.000 0.000 0.250 254 Q C 1.743 177.744 176.000 0.002 0.000 0.853 254 Q CA 0.266 56.068 55.803 -0.002 0.000 0.951 254 Q CB 0.573 29.309 28.738 -0.003 0.000 1.114 254 Q HN 0.075 nan 8.270 nan 0.000 0.523 255 A N 1.381 124.202 122.820 0.003 0.000 2.234 255 A HA -0.104 4.216 4.320 0.000 0.000 0.216 255 A C 0.732 178.320 177.584 0.006 0.000 1.167 255 A CA 0.896 52.938 52.037 0.007 0.000 0.698 255 A CB -0.120 18.886 19.000 0.010 0.000 0.779 255 A HN 0.122 nan 8.150 nan 0.000 0.475 256 R N -3.113 117.389 120.500 0.005 0.000 2.892 256 R HA 0.487 4.827 4.340 0.000 0.000 0.265 256 R C 0.308 176.610 176.300 0.004 0.000 1.025 256 R CA -0.269 55.834 56.100 0.004 0.000 0.982 256 R CB 0.940 31.242 30.300 0.004 0.000 1.185 256 R HN 0.053 nan 8.270 nan 0.000 0.484 257 T N 0.511 115.068 114.554 0.004 0.000 3.081 257 T HA 0.281 4.632 4.350 0.000 0.000 0.255 257 T C 0.476 175.179 174.700 0.004 0.000 1.113 257 T CA 0.741 62.843 62.100 0.003 0.000 1.082 257 T CB 0.115 68.985 68.868 0.003 0.000 0.939 257 T HN 0.252 nan 8.240 nan 0.000 0.506 258 I N 2.119 122.692 120.570 0.004 0.000 2.497 258 I HA 0.363 4.533 4.170 0.000 0.000 0.284 258 I C -0.437 175.683 176.117 0.005 0.000 1.060 258 I CA -1.019 60.284 61.300 0.005 0.000 1.071 258 I CB 1.946 39.950 38.000 0.006 0.000 1.216 258 I HN -0.114 nan 8.210 nan 0.000 0.442 259 R N 6.021 126.524 120.500 0.005 0.000 2.458 259 R HA 0.310 4.650 4.340 0.000 0.000 0.303 259 R C -1.014 175.290 176.300 0.007 0.000 1.013 259 R CA 0.529 56.632 56.100 0.006 0.000 1.026 259 R CB 0.180 30.484 30.300 0.006 0.000 0.948 259 R HN 0.653 nan 8.270 nan 0.000 0.417 260 I N 6.715 127.288 120.570 0.006 0.000 2.474 260 I HA 0.494 4.664 4.170 0.000 0.000 0.294 260 I C -2.115 174.008 176.117 0.011 0.000 1.005 260 I CA -2.857 58.447 61.300 0.005 0.000 1.113 260 I CB 2.032 40.031 38.000 -0.001 0.000 1.289 260 I HN 0.649 nan 8.210 nan 0.000 0.436 261 P HA 0.043 nan 4.420 nan 0.000 0.271 261 P C 0.745 178.068 177.300 0.039 0.000 1.233 261 P CA -0.418 62.705 63.100 0.038 0.000 0.789 261 P CB 0.586 32.326 31.700 0.067 0.000 0.951 262 V N -0.157 119.788 119.914 0.051 0.000 2.759 262 V HA -0.246 3.874 4.120 0.000 0.000 0.256 262 V C 2.147 178.291 176.094 0.084 0.000 1.080 262 V CA 1.809 64.138 62.300 0.048 0.000 1.101 262 V CB -1.619 30.227 31.823 0.038 0.000 0.698 262 V HN 0.724 nan 8.190 nan 0.000 0.477 263 H N -0.132 118.946 119.070 0.013 0.000 2.395 263 H HA -0.092 4.465 4.556 0.000 0.000 0.299 263 H C 2.127 177.476 175.328 0.034 0.000 1.070 263 H CA 1.440 57.501 56.048 0.021 0.000 1.356 263 H CB 0.186 29.955 29.762 0.012 0.000 1.401 263 H HN 0.267 nan 8.280 nan 0.000 0.524 264 M N 0.687 120.176 119.600 -0.185 0.000 2.492 264 M HA -0.043 4.437 4.480 0.000 0.000 0.262 264 M C 2.301 178.546 176.300 -0.091 0.000 1.090 264 M CA 0.257 55.429 55.300 -0.214 0.000 1.110 264 M CB -0.436 32.097 32.600 -0.111 0.000 1.407 264 M HN 0.148 nan 8.290 nan 0.000 0.470 265 V N 0.605 120.493 119.914 -0.042 0.000 2.273 265 V HA -0.207 3.913 4.120 0.000 0.000 0.242 265 V C 2.129 178.218 176.094 -0.009 0.000 1.035 265 V CA 1.602 63.892 62.300 -0.015 0.000 1.013 265 V CB -0.661 31.162 31.823 0.000 0.000 0.652 265 V HN 0.432 nan 8.190 nan 0.000 0.452 266 E N -0.002 120.202 120.200 0.005 0.000 2.118 266 E HA -0.203 4.147 4.350 0.000 0.000 0.195 266 E C 2.218 178.833 176.600 0.024 0.000 0.992 266 E CA 1.768 58.181 56.400 0.022 0.000 0.804 266 E CB -0.401 29.333 29.700 0.056 0.000 0.741 266 E HN 0.519 nan 8.360 nan 0.000 0.458 267 T N 1.393 115.953 114.554 0.010 0.000 2.652 267 T HA -0.162 4.188 4.350 0.000 0.000 0.267 267 T C 1.952 176.690 174.700 0.064 0.000 1.039 267 T CA 1.100 63.245 62.100 0.076 0.000 1.153 267 T CB -0.240 68.619 68.868 -0.015 0.000 0.863 267 T HN 0.112 nan 8.240 nan 0.000 0.428 268 I N 1.439 122.019 120.570 0.017 0.000 2.226 268 I HA -0.213 3.958 4.170 0.000 0.000 0.245 268 I C 2.437 178.533 176.117 -0.035 0.000 1.100 268 I CA 0.988 62.285 61.300 -0.005 0.000 1.374 268 I CB -0.342 37.650 38.000 -0.012 0.000 1.057 268 I HN 0.246 nan 8.210 nan 0.000 0.413 269 N N 0.958 119.642 118.700 -0.027 0.000 2.084 269 N HA -0.191 4.549 4.740 0.000 0.000 0.190 269 N C 1.796 177.269 175.510 -0.061 0.000 1.030 269 N CA 1.314 54.341 53.050 -0.037 0.000 0.849 269 N CB -0.272 38.202 38.487 -0.022 0.000 1.012 269 N HN 0.396 nan 8.380 nan 0.000 0.423 270 K N 1.042 121.407 120.400 -0.059 0.000 2.032 270 K HA -0.045 4.275 4.320 0.000 0.000 0.209 270 K C 2.224 178.707 176.600 -0.194 0.000 1.048 270 K CA 0.680 56.904 56.287 -0.105 0.000 0.927 270 K CB -0.269 32.185 32.500 -0.077 0.000 0.712 270 K HN 0.128 nan 8.250 nan 0.000 0.441 271 L N 0.611 121.696 121.223 -0.231 0.000 2.013 271 L HA -0.263 4.077 4.340 0.000 0.000 0.212 271 L C 2.739 179.485 176.870 -0.206 0.000 1.073 271 L CA 1.471 56.127 54.840 -0.307 0.000 0.753 271 L CB -0.580 41.339 42.059 -0.233 0.000 0.890 271 L HN 0.300 nan 8.230 nan 0.000 0.432 272 S N -0.224 115.392 115.700 -0.139 0.000 2.353 272 S HA -0.246 4.224 4.470 0.000 0.000 0.222 272 S C 2.051 176.588 174.600 -0.105 0.000 1.035 272 S CA 1.473 59.608 58.200 -0.108 0.000 1.025 272 S CB -0.135 63.019 63.200 -0.076 0.000 0.902 272 S HN 0.328 nan 8.310 nan 0.000 0.440 273 R N -0.152 120.289 120.500 -0.100 0.000 2.105 273 R HA -0.067 4.273 4.340 0.000 0.000 0.239 273 R C 2.510 178.749 176.300 -0.102 0.000 1.135 273 R CA 1.911 57.958 56.100 -0.088 0.000 0.967 273 R CB -0.858 29.395 30.300 -0.078 0.000 0.861 273 R HN 0.443 nan 8.270 nan 0.000 0.442 274 T N 0.572 115.041 114.554 -0.141 0.000 2.746 274 T HA -0.118 4.232 4.350 0.000 0.000 0.267 274 T C 1.867 176.492 174.700 -0.124 0.000 1.039 274 T CA 1.359 63.367 62.100 -0.152 0.000 1.142 274 T CB -0.188 68.539 68.868 -0.235 0.000 0.866 274 T HN 0.386 nan 8.240 nan 0.000 0.444 275 A N 1.864 124.607 122.820 -0.129 0.000 2.019 275 A HA -0.108 4.212 4.320 0.000 0.000 0.219 275 A C 2.371 179.912 177.584 -0.071 0.000 1.164 275 A CA 0.986 52.963 52.037 -0.101 0.000 0.644 275 A CB -0.312 18.622 19.000 -0.110 0.000 0.805 275 A HN 0.308 nan 8.150 nan 0.000 0.449 276 R N -0.482 119.976 120.500 -0.071 0.000 2.057 276 R HA -0.103 4.237 4.340 0.000 0.000 0.229 276 R C 2.218 178.489 176.300 -0.047 0.000 1.136 276 R CA 1.500 57.567 56.100 -0.054 0.000 0.952 276 R CB -0.774 29.494 30.300 -0.053 0.000 0.848 276 R HN 0.689 nan 8.270 nan 0.000 0.430 277 Q N 0.661 120.429 119.800 -0.054 0.000 2.135 277 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 277 Q C 2.187 178.164 176.000 -0.040 0.000 0.981 277 Q CA 1.116 56.892 55.803 -0.046 0.000 0.856 277 Q CB -0.056 28.651 28.738 -0.052 0.000 0.902 277 Q HN 0.319 nan 8.270 nan 0.000 0.425 278 L N 0.123 121.319 121.223 -0.045 0.000 2.395 278 L HA -0.118 4.222 4.340 0.000 0.000 0.218 278 L C 2.108 178.963 176.870 -0.025 0.000 1.130 278 L CA 0.446 55.266 54.840 -0.034 0.000 0.826 278 L CB -0.110 41.925 42.059 -0.039 0.000 0.941 278 L HN 0.186 nan 8.230 nan 0.000 0.451 279 Q N 0.509 120.293 119.800 -0.028 0.000 2.403 279 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 279 Q C 1.863 177.852 176.000 -0.018 0.000 0.932 279 Q CA 0.705 56.495 55.803 -0.020 0.000 0.945 279 Q CB -0.063 28.661 28.738 -0.023 0.000 1.045 279 Q HN 0.444 nan 8.270 nan 0.000 0.511 280 Q N -0.372 119.416 119.800 -0.021 0.000 2.269 280 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 280 Q C 0.574 176.565 176.000 -0.014 0.000 0.946 280 Q CA 1.603 57.395 55.803 -0.018 0.000 0.877 280 Q CB 0.421 29.146 28.738 -0.021 0.000 0.963 280 Q HN 0.363 nan 8.270 nan 0.000 0.472 281 E N -1.095 119.098 120.200 -0.013 0.000 2.555 281 E HA 0.123 4.473 4.350 0.000 0.000 0.209 281 E C 1.420 178.016 176.600 -0.006 0.000 0.847 281 E CA -0.082 56.312 56.400 -0.009 0.000 1.438 281 E CB -0.047 29.648 29.700 -0.010 0.000 1.420 281 E HN 0.170 nan 8.360 nan 0.000 0.755 282 L N 0.146 121.366 121.223 -0.005 0.000 2.131 282 L HA 0.179 4.519 4.340 0.000 0.000 0.206 282 L C 1.222 178.092 176.870 -0.001 0.000 1.087 282 L CA 2.220 57.059 54.840 -0.002 0.000 0.767 282 L CB -0.838 41.222 42.059 0.001 0.000 0.917 282 L HN 0.484 nan 8.230 nan 0.000 0.441 283 G N 0.519 109.318 108.800 -0.001 0.000 2.136 283 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 283 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 283 G C 0.518 175.420 174.900 0.003 0.000 0.989 283 G CA 0.163 45.263 45.100 -0.000 0.000 0.682 283 G HN 0.387 nan 8.290 nan 0.000 0.522 284 R N 1.024 121.527 120.500 0.005 0.000 2.407 284 R HA 0.310 4.650 4.340 0.000 0.000 0.298 284 R C 0.077 176.387 176.300 0.015 0.000 1.166 284 R CA -0.580 55.526 56.100 0.011 0.000 1.006 284 R CB 0.618 30.925 30.300 0.012 0.000 1.145 284 R HN 0.628 nan 8.270 nan 0.000 0.538 285 E N 3.749 123.960 120.200 0.018 0.000 2.614 285 E HA 0.007 4.357 4.350 0.000 0.000 0.245 285 E C -2.117 174.510 176.600 0.045 0.000 1.039 285 E CA -1.468 54.947 56.400 0.024 0.000 0.948 285 E CB -0.285 29.432 29.700 0.028 0.000 0.937 285 E HN 0.139 nan 8.360 nan 0.000 0.498 286 P HA -0.181 nan 4.420 nan 0.000 0.262 286 P C -0.030 177.354 177.300 0.139 0.000 1.151 286 P CA 0.686 63.824 63.100 0.063 0.000 0.757 286 P CB 0.412 32.132 31.700 0.034 0.000 0.754 287 T N 2.942 117.565 114.554 0.115 0.000 2.918 287 T HA 0.052 4.402 4.350 0.000 0.000 0.302 287 T C 0.485 175.334 174.700 0.247 0.000 1.045 287 T CA -0.318 61.855 62.100 0.122 0.000 1.114 287 T CB 0.074 68.964 68.868 0.036 0.000 0.965 287 T HN 0.175 nan 8.240 nan 0.000 0.540 288 Y N 2.516 122.823 120.300 0.013 0.000 2.542 288 Y HA 0.151 4.701 4.550 0.000 0.000 0.349 288 Y C 1.689 177.605 175.900 0.027 0.000 1.215 288 Y CA -0.403 57.709 58.100 0.020 0.000 1.253 288 Y CB -1.389 37.094 38.460 0.038 0.000 1.120 288 Y HN 0.639 nan 8.280 nan 0.000 0.487 289 E N 0.437 120.727 120.200 0.151 0.000 2.075 289 E HA -0.064 4.287 4.350 0.000 0.000 0.190 289 E C 1.924 178.568 176.600 0.073 0.000 0.969 289 E CA 0.688 57.145 56.400 0.094 0.000 0.815 289 E CB 0.028 29.761 29.700 0.055 0.000 0.776 289 E HN 0.383 nan 8.360 nan 0.000 0.457 290 E N 0.732 120.967 120.200 0.057 0.000 2.033 290 E HA -0.185 4.165 4.350 0.000 0.000 0.199 290 E C 2.087 178.682 176.600 -0.008 0.000 1.011 290 E CA 1.188 57.600 56.400 0.020 0.000 0.815 290 E CB -0.345 29.363 29.700 0.012 0.000 0.755 290 E HN 0.166 nan 8.360 nan 0.000 0.451 291 I N 0.327 120.888 120.570 -0.015 0.000 2.181 291 I HA -0.387 3.783 4.170 0.000 0.000 0.247 291 I C 2.016 178.064 176.117 -0.115 0.000 1.081 291 I CA 1.826 63.066 61.300 -0.099 0.000 1.340 291 I CB -0.190 37.752 38.000 -0.097 0.000 1.036 291 I HN 0.186 nan 8.210 nan 0.000 0.417 292 A N -0.166 122.674 122.820 0.034 0.000 1.855 292 A HA -0.231 4.089 4.320 0.000 0.000 0.215 292 A C 2.117 179.747 177.584 0.076 0.000 1.191 292 A CA 1.881 54.001 52.037 0.139 0.000 0.613 292 A CB -0.798 18.322 19.000 0.200 0.000 0.829 292 A HN 0.583 nan 8.150 nan 0.000 0.442 293 E N -0.054 120.172 120.200 0.043 0.000 2.005 293 E HA -0.175 4.175 4.350 0.000 0.000 0.198 293 E C 2.341 178.930 176.600 -0.019 0.000 1.010 293 E CA 1.142 57.557 56.400 0.026 0.000 0.825 293 E CB -0.445 29.265 29.700 0.018 0.000 0.769 293 E HN 0.559 nan 8.360 nan 0.000 0.456 294 A N 1.324 124.109 122.820 -0.059 0.000 1.986 294 A HA -0.229 4.091 4.320 0.000 0.000 0.220 294 A C 2.181 179.673 177.584 -0.153 0.000 1.171 294 A CA 1.535 53.518 52.037 -0.091 0.000 0.640 294 A CB -0.439 18.501 19.000 -0.101 0.000 0.811 294 A HN 0.190 nan 8.150 nan 0.000 0.451 295 M N -1.793 117.640 119.600 -0.279 0.000 2.132 295 M HA 0.106 4.586 4.480 0.000 0.000 0.263 295 M C 1.318 177.504 176.300 -0.191 0.000 1.065 295 M CA 1.753 56.770 55.300 -0.471 0.000 1.122 295 M CB -0.825 30.993 32.600 -1.304 0.000 1.365 295 M HN 0.601 nan 8.290 nan 0.000 0.411 296 G N -1.768 107.031 108.800 -0.001 0.000 2.347 296 G HA2 0.025 3.985 3.960 0.000 0.000 0.224 296 G HA3 0.025 3.985 3.960 0.000 0.000 0.224 296 G C -2.526 172.518 174.900 0.239 0.000 1.318 296 G CA -0.463 44.724 45.100 0.146 0.000 1.016 296 G HN 0.064 nan 8.290 nan 0.000 0.469 297 P HA -0.017 nan 4.420 nan 0.000 0.212 297 P C 1.683 179.068 177.300 0.142 0.000 0.886 297 P CA 2.326 65.513 63.100 0.145 0.000 1.017 297 P CB -0.257 31.510 31.700 0.112 0.000 0.686 298 G N -2.231 106.622 108.800 0.088 0.000 3.424 298 G HA2 0.099 4.059 3.960 0.000 0.000 0.263 298 G HA3 0.099 4.059 3.960 0.000 0.000 0.263 298 G C -0.759 174.102 174.900 -0.066 0.000 1.310 298 G CA -0.364 44.728 45.100 -0.012 0.000 1.089 298 G HN 0.151 nan 8.290 nan 0.000 0.534 299 W N 0.322 121.634 121.300 0.021 0.000 2.351 299 W HA 0.529 5.189 4.660 0.000 0.000 0.311 299 W C 0.081 176.616 176.519 0.027 0.000 1.168 299 W CA -0.595 56.763 57.345 0.022 0.000 1.200 299 W CB 1.274 30.744 29.460 0.017 0.000 1.221 299 W HN 0.176 nan 8.180 nan 0.000 0.519 300 D N 0.929 121.471 120.400 0.236 0.000 2.566 300 D HA 0.581 5.221 4.640 0.000 0.000 0.254 300 D C 0.914 177.333 176.300 0.197 0.000 1.090 300 D CA -0.297 53.804 54.000 0.168 0.000 1.034 300 D CB 1.654 42.505 40.800 0.084 0.000 1.434 300 D HN 0.270 nan 8.370 nan 0.000 0.509 301 A N 1.278 124.195 122.820 0.161 0.000 1.883 301 A HA -0.178 4.142 4.320 0.000 0.000 0.217 301 A C 1.910 179.605 177.584 0.185 0.000 1.186 301 A CA 2.362 54.513 52.037 0.189 0.000 0.624 301 A CB -0.969 18.096 19.000 0.109 0.000 0.822 301 A HN 0.704 nan 8.150 nan 0.000 0.444 302 K N -0.234 120.232 120.400 0.111 0.000 2.127 302 K HA -0.253 4.067 4.320 0.000 0.000 0.208 302 K C 2.130 178.792 176.600 0.103 0.000 1.047 302 K CA 1.898 58.238 56.287 0.088 0.000 0.927 302 K CB -0.264 32.262 32.500 0.044 0.000 0.716 302 K HN 0.451 nan 8.250 nan 0.000 0.450 303 R N 0.575 121.139 120.500 0.105 0.000 2.078 303 R HA -0.085 4.255 4.340 0.000 0.000 0.224 303 R C 2.212 178.625 176.300 0.188 0.000 1.149 303 R CA 1.815 57.964 56.100 0.082 0.000 0.916 303 R CB -0.485 29.810 30.300 -0.009 0.000 0.821 303 R HN 0.112 nan 8.270 nan 0.000 0.434 304 V N 1.579 121.678 119.914 0.308 0.000 2.317 304 V HA -0.308 3.812 4.120 0.000 0.000 0.251 304 V C 2.334 178.481 176.094 0.089 0.000 1.065 304 V CA 2.381 64.806 62.300 0.209 0.000 1.049 304 V CB -0.707 31.178 31.823 0.104 0.000 0.651 304 V HN 0.518 nan 8.190 nan 0.000 0.450 305 E N -0.312 120.066 120.200 0.297 0.000 2.085 305 E HA -0.273 4.078 4.350 0.000 0.000 0.194 305 E C 2.300 179.006 176.600 0.176 0.000 0.994 305 E CA 1.594 58.226 56.400 0.386 0.000 0.801 305 E CB -0.067 29.874 29.700 0.401 0.000 0.743 305 E HN 0.703 nan 8.360 nan 0.000 0.453 306 E N -0.736 119.541 120.200 0.128 0.000 2.072 306 E HA -0.133 4.217 4.350 0.000 0.000 0.191 306 E C 2.035 178.668 176.600 0.055 0.000 0.985 306 E CA 1.555 57.999 56.400 0.074 0.000 0.801 306 E CB 0.107 29.836 29.700 0.049 0.000 0.750 306 E HN 0.261 nan 8.360 nan 0.000 0.452 307 T N 1.532 116.126 114.554 0.066 0.000 2.674 307 T HA -0.117 4.233 4.350 0.000 0.000 0.265 307 T C 1.940 176.651 174.700 0.018 0.000 1.039 307 T CA 0.893 63.027 62.100 0.057 0.000 1.150 307 T CB -0.208 68.741 68.868 0.136 0.000 0.864 307 T HN 0.114 nan 8.240 nan 0.000 0.427 308 L N 0.343 121.557 121.223 -0.015 0.000 2.275 308 L HA 0.015 4.355 4.340 0.000 0.000 0.215 308 L C 2.544 179.413 176.870 -0.001 0.000 1.119 308 L CA 1.055 55.869 54.840 -0.044 0.000 0.790 308 L CB -0.521 41.458 42.059 -0.133 0.000 0.919 308 L HN 0.194 nan 8.230 nan 0.000 0.443 309 K N 0.394 120.811 120.400 0.027 0.000 2.217 309 K HA -0.025 4.295 4.320 0.000 0.000 0.202 309 K C 1.953 178.569 176.600 0.026 0.000 1.051 309 K CA 1.034 57.344 56.287 0.039 0.000 0.952 309 K CB 0.057 32.590 32.500 0.054 0.000 0.736 309 K HN 0.300 nan 8.250 nan 0.000 0.453 310 I N 0.200 120.782 120.570 0.019 0.000 3.030 310 I HA -0.090 4.080 4.170 0.000 0.000 0.270 310 I C 2.220 178.340 176.117 0.006 0.000 1.211 310 I CA 0.205 61.512 61.300 0.012 0.000 1.479 310 I CB -0.019 37.986 38.000 0.008 0.000 1.105 310 I HN 0.053 nan 8.210 nan 0.000 0.447 311 A N 0.517 123.338 122.820 0.002 0.000 1.841 311 A HA -0.125 4.195 4.320 0.000 0.000 0.214 311 A C 1.207 178.791 177.584 -0.001 0.000 1.195 311 A CA 0.657 52.691 52.037 -0.005 0.000 0.611 311 A CB -0.701 18.289 19.000 -0.016 0.000 0.835 311 A HN 0.414 nan 8.150 nan 0.000 0.443 312 Q N 1.084 120.886 119.800 0.003 0.000 2.348 312 Q HA 0.016 4.356 4.340 0.000 0.000 0.331 312 Q C -0.452 175.554 176.000 0.010 0.000 1.099 312 Q CA 0.458 56.265 55.803 0.008 0.000 1.021 312 Q CB 0.259 29.008 28.738 0.017 0.000 1.166 312 Q HN 0.560 nan 8.270 nan 0.000 0.393 313 E N 3.046 123.251 120.200 0.008 0.000 2.314 313 E HA 0.233 4.583 4.350 0.000 0.000 0.262 313 E C -2.031 174.578 176.600 0.014 0.000 1.093 313 E CA -1.908 54.498 56.400 0.009 0.000 0.908 313 E CB 0.401 30.104 29.700 0.005 0.000 1.091 313 E HN 0.434 nan 8.360 nan 0.000 0.425 314 P HA 0.000 nan 4.420 nan 0.000 0.263 314 P C -0.249 177.064 177.300 0.023 0.000 1.195 314 P CA 0.190 63.302 63.100 0.019 0.000 0.762 314 P CB 0.349 32.056 31.700 0.012 0.000 0.799 315 V N 2.643 122.582 119.914 0.042 0.000 3.133 315 V HA 0.091 4.211 4.120 0.000 0.000 0.305 315 V C 1.183 177.309 176.094 0.053 0.000 1.084 315 V CA -0.169 62.159 62.300 0.047 0.000 1.089 315 V CB 1.196 33.066 31.823 0.079 0.000 1.073 315 V HN 0.617 nan 8.190 nan 0.000 0.477 316 S N 1.153 116.873 115.700 0.033 0.000 2.499 316 S HA 0.198 4.668 4.470 0.000 0.000 0.275 316 S C 0.871 175.510 174.600 0.065 0.000 1.257 316 S CA -0.481 57.724 58.200 0.009 0.000 1.050 316 S CB 0.225 63.400 63.200 -0.042 0.000 0.937 316 S HN 0.660 nan 8.310 nan 0.000 0.490 317 L N 4.472 125.699 121.223 0.007 0.000 2.447 317 L HA -0.021 4.319 4.340 0.000 0.000 0.225 317 L C 0.349 177.165 176.870 -0.089 0.000 1.148 317 L CA 1.281 56.109 54.840 -0.020 0.000 0.808 317 L CB -0.105 41.910 42.059 -0.074 0.000 0.928 317 L HN 0.727 nan 8.230 nan 0.000 0.448 318 E N -0.802 119.277 120.200 -0.201 0.000 2.235 318 E HA 0.492 4.842 4.350 0.000 0.000 0.252 318 E C -0.942 175.442 176.600 -0.360 0.000 0.886 318 E CA -0.659 55.390 56.400 -0.586 0.000 0.767 318 E CB 1.243 30.455 29.700 -0.814 0.000 1.205 318 E HN -0.048 nan 8.360 nan 0.000 0.421 319 T N 2.045 116.524 114.554 -0.125 0.000 2.889 319 T HA 0.386 4.736 4.350 0.000 0.000 0.315 319 T C -2.732 172.098 174.700 0.217 0.000 1.291 319 T CA -1.605 60.522 62.100 0.045 0.000 1.028 319 T CB 1.746 70.537 68.868 -0.127 0.000 1.235 319 T HN 0.175 nan 8.240 nan 0.000 0.491 320 P HA 0.304 nan 4.420 nan 0.000 0.268 320 P C -0.780 176.492 177.300 -0.047 0.000 1.205 320 P CA -0.327 62.806 63.100 0.055 0.000 0.771 320 P CB 0.433 32.138 31.700 0.009 0.000 0.858 321 I N 1.416 121.948 120.570 -0.063 0.000 2.740 321 I HA 0.385 4.555 4.170 0.000 0.000 0.303 321 I C 1.333 177.448 176.117 -0.004 0.000 1.044 321 I CA 0.003 61.254 61.300 -0.081 0.000 1.064 321 I CB 1.312 39.193 38.000 -0.199 0.000 1.249 321 I HN 0.650 nan 8.210 nan 0.000 0.433 322 G N 5.572 114.404 108.800 0.053 0.000 2.684 322 G HA2 -0.305 3.655 3.960 0.000 0.000 0.332 322 G HA3 -0.305 3.655 3.960 0.000 0.000 0.332 322 G C 0.059 174.981 174.900 0.036 0.000 1.306 322 G CA 0.324 45.471 45.100 0.079 0.000 1.002 322 G HN 0.581 nan 8.290 nan 0.000 0.545 323 D N 3.333 123.756 120.400 0.038 0.000 2.435 323 D HA 0.349 4.989 4.640 0.000 0.000 0.230 323 D C 0.817 177.117 176.300 -0.001 0.000 1.215 323 D CA 0.270 54.279 54.000 0.015 0.000 0.947 323 D CB -0.333 40.477 40.800 0.017 0.000 1.048 323 D HN 0.458 nan 8.370 nan 0.000 0.512 324 E N 2.449 122.639 120.200 -0.015 0.000 3.288 324 E HA -0.144 4.206 4.350 0.000 0.000 0.237 324 E C 0.014 176.581 176.600 -0.054 0.000 0.958 324 E CA 0.696 57.073 56.400 -0.039 0.000 0.947 324 E CB 0.229 29.906 29.700 -0.038 0.000 0.896 324 E HN 0.384 nan 8.360 nan 0.000 0.566 325 K N 1.712 122.062 120.400 -0.082 0.000 2.395 325 K HA 0.049 4.369 4.320 0.000 0.000 0.272 325 K C 0.352 176.838 176.600 -0.189 0.000 0.984 325 K CA -0.423 55.801 56.287 -0.105 0.000 0.816 325 K CB 0.530 32.995 32.500 -0.059 0.000 1.504 325 K HN 0.398 nan 8.250 nan 0.000 0.375 326 D N 0.426 120.711 120.400 -0.193 0.000 2.397 326 D HA -0.132 4.508 4.640 0.000 0.000 0.219 326 D C 0.418 176.548 176.300 -0.283 0.000 0.975 326 D CA 0.731 54.566 54.000 -0.275 0.000 0.940 326 D CB -0.218 40.490 40.800 -0.153 0.000 0.884 326 D HN 0.206 nan 8.370 nan 0.000 0.505 327 S N -0.242 115.356 115.700 -0.169 0.000 2.457 327 S HA 0.117 4.587 4.470 0.000 0.000 0.294 327 S C -0.418 174.095 174.600 -0.145 0.000 1.201 327 S CA -0.560 57.582 58.200 -0.096 0.000 1.112 327 S CB -0.813 62.390 63.200 0.006 0.000 1.018 327 S HN 0.150 nan 8.310 nan 0.000 0.511 328 F N 5.626 125.486 119.950 -0.150 0.000 2.410 328 F HA 0.254 4.781 4.527 0.000 0.000 0.349 328 F C 1.041 176.689 175.800 -0.253 0.000 1.117 328 F CA -1.117 56.792 58.000 -0.152 0.000 1.104 328 F CB 0.735 39.698 39.000 -0.061 0.000 1.122 328 F HN 0.690 nan 8.300 nan 0.000 0.483 329 Y N 3.352 123.556 120.300 -0.161 0.000 2.221 329 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 329 Y C 2.081 177.866 175.900 -0.192 0.000 1.225 329 Y CA 1.797 59.700 58.100 -0.328 0.000 1.191 329 Y CB -0.780 37.582 38.460 -0.163 0.000 0.964 329 Y HN 0.651 nan 8.280 nan 0.000 0.530 330 G N -1.204 107.555 108.800 -0.069 0.000 2.443 330 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 330 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 330 G C 1.424 176.337 174.900 0.022 0.000 1.131 330 G CA 0.897 45.949 45.100 -0.080 0.000 0.775 330 G HN 0.419 nan 8.290 nan 0.000 0.547 331 D N -0.436 120.035 120.400 0.118 0.000 2.312 331 D HA -0.027 4.613 4.640 0.000 0.000 0.211 331 D C 1.752 178.297 176.300 0.408 0.000 0.964 331 D CA 0.124 54.272 54.000 0.248 0.000 0.877 331 D CB -0.098 40.885 40.800 0.305 0.000 0.924 331 D HN 0.216 nan 8.370 nan 0.000 0.515 332 F N 0.590 120.539 119.950 -0.002 0.000 2.234 332 F HA 0.193 4.720 4.527 0.000 0.000 0.296 332 F C 1.104 176.863 175.800 -0.068 0.000 1.089 332 F CA -0.153 57.838 58.000 -0.016 0.000 1.343 332 F CB -0.772 38.241 39.000 0.022 0.000 1.040 332 F HN -0.144 nan 8.300 nan 0.000 0.498 333 I N 2.156 122.769 120.570 0.071 0.000 2.517 333 I HA 0.090 4.260 4.170 0.000 0.000 0.285 333 I C -1.782 174.328 176.117 -0.012 0.000 1.106 333 I CA -1.527 59.755 61.300 -0.031 0.000 1.402 333 I CB -0.326 37.602 38.000 -0.121 0.000 1.399 333 I HN -0.102 nan 8.210 nan 0.000 0.535 334 P HA 0.213 nan 4.420 nan 0.000 0.282 334 P C -1.431 175.850 177.300 -0.033 0.000 1.286 334 P CA -0.382 62.706 63.100 -0.020 0.000 0.777 334 P CB 0.399 32.084 31.700 -0.025 0.000 1.184 335 D N -2.059 118.321 120.400 -0.032 0.000 2.619 335 D HA 0.264 4.904 4.640 0.000 0.000 0.241 335 D C -0.043 176.215 176.300 -0.069 0.000 1.087 335 D CA -0.679 53.293 54.000 -0.048 0.000 0.851 335 D CB 1.443 42.236 40.800 -0.013 0.000 1.474 335 D HN 0.310 nan 8.370 nan 0.000 0.478 336 E N -0.444 119.670 120.200 -0.145 0.000 2.453 336 E HA -0.006 4.344 4.350 0.000 0.000 0.211 336 E C 0.906 177.427 176.600 -0.131 0.000 0.897 336 E CA -0.043 56.268 56.400 -0.148 0.000 1.063 336 E CB 0.311 29.906 29.700 -0.175 0.000 1.080 336 E HN 0.526 nan 8.360 nan 0.000 0.512 337 H N 0.825 119.895 119.070 -0.001 0.000 2.470 337 H HA 0.107 4.663 4.556 0.000 0.000 0.289 337 H C 1.039 176.368 175.328 0.001 0.000 1.033 337 H CA 0.416 56.464 56.048 0.000 0.000 1.331 337 H CB 0.387 30.149 29.762 -0.000 0.000 1.414 337 H HN 0.013 nan 8.280 nan 0.000 0.545 338 L N 3.549 124.858 121.223 0.143 0.000 2.462 338 L HA 0.122 4.462 4.340 0.000 0.000 0.272 338 L C -2.050 174.850 176.870 0.050 0.000 1.166 338 L CA -1.527 53.364 54.840 0.085 0.000 0.880 338 L CB -0.047 42.050 42.059 0.064 0.000 1.142 338 L HN -0.162 nan 8.230 nan 0.000 0.473 339 P HA 0.048 nan 4.420 nan 0.000 0.275 339 P C -0.372 176.941 177.300 0.020 0.000 1.276 339 P CA -0.218 62.899 63.100 0.028 0.000 0.782 339 P CB 0.678 32.392 31.700 0.024 0.000 0.851 340 S N 4.161 119.871 115.700 0.016 0.000 2.531 340 S HA 0.197 4.667 4.470 0.000 0.000 0.279 340 S C -1.516 173.090 174.600 0.010 0.000 1.305 340 S CA -0.966 57.241 58.200 0.011 0.000 1.058 340 S CB 0.407 63.612 63.200 0.007 0.000 0.899 340 S HN 0.224 nan 8.310 nan 0.000 0.493 341 P HA -0.282 nan 4.420 nan 0.000 0.235 341 P C 1.255 178.559 177.300 0.007 0.000 1.143 341 P CA 1.554 64.659 63.100 0.007 0.000 0.925 341 P CB -0.239 31.465 31.700 0.006 0.000 0.765 342 V N -0.769 119.149 119.914 0.007 0.000 2.626 342 V HA -0.191 3.929 4.120 0.000 0.000 0.252 342 V C 1.758 177.858 176.094 0.009 0.000 1.067 342 V CA 2.111 64.415 62.300 0.007 0.000 1.081 342 V CB -0.964 30.863 31.823 0.007 0.000 0.686 342 V HN 0.185 nan 8.190 nan 0.000 0.468 343 D N 0.663 121.069 120.400 0.010 0.000 2.213 343 D HA 0.050 4.690 4.640 0.000 0.000 0.205 343 D C 2.219 178.526 176.300 0.011 0.000 0.961 343 D CA 1.308 55.316 54.000 0.012 0.000 0.853 343 D CB -0.025 40.785 40.800 0.016 0.000 0.967 343 D HN 0.455 nan 8.370 nan 0.000 0.496 344 A N 1.345 124.171 122.820 0.009 0.000 1.929 344 A HA 0.082 4.403 4.320 0.000 0.000 0.216 344 A C 2.319 179.906 177.584 0.004 0.000 1.176 344 A CA 1.661 53.703 52.037 0.007 0.000 0.628 344 A CB -0.504 18.500 19.000 0.007 0.000 0.816 344 A HN 0.209 nan 8.150 nan 0.000 0.444 345 A N -0.692 122.130 122.820 0.004 0.000 1.902 345 A HA -0.080 4.240 4.320 0.000 0.000 0.217 345 A C 2.305 179.888 177.584 -0.002 0.000 1.181 345 A CA 2.310 54.347 52.037 0.001 0.000 0.623 345 A CB -1.234 17.766 19.000 0.001 0.000 0.818 345 A HN 0.425 nan 8.150 nan 0.000 0.443 346 T N -0.387 114.167 114.554 0.001 0.000 2.643 346 T HA -0.174 4.176 4.350 0.000 0.000 0.264 346 T C 2.102 176.799 174.700 -0.004 0.000 1.045 346 T CA 1.767 63.866 62.100 -0.002 0.000 1.155 346 T CB -0.344 68.528 68.868 0.006 0.000 0.863 346 T HN 0.463 nan 8.240 nan 0.000 0.420 347 Q N 0.970 120.771 119.800 0.001 0.000 2.096 347 Q HA -0.143 4.197 4.340 0.000 0.000 0.208 347 Q C 2.566 178.564 176.000 -0.004 0.000 0.993 347 Q CA 1.952 57.756 55.803 0.000 0.000 0.862 347 Q CB -0.826 27.914 28.738 0.004 0.000 0.915 347 Q HN 0.531 nan 8.270 nan 0.000 0.416 348 S N -0.672 115.026 115.700 -0.004 0.000 2.351 348 S HA -0.166 4.304 4.470 0.000 0.000 0.220 348 S C 1.835 176.428 174.600 -0.010 0.000 1.035 348 S CA 1.307 59.504 58.200 -0.006 0.000 1.031 348 S CB -0.444 62.753 63.200 -0.004 0.000 0.928 348 S HN 0.436 nan 8.310 nan 0.000 0.433 349 L N 0.259 121.474 121.223 -0.014 0.000 2.046 349 L HA -0.073 4.267 4.340 0.000 0.000 0.208 349 L C 2.651 179.505 176.870 -0.027 0.000 1.077 349 L CA 1.350 56.177 54.840 -0.021 0.000 0.747 349 L CB -0.399 41.645 42.059 -0.025 0.000 0.896 349 L HN 0.394 nan 8.230 nan 0.000 0.432 350 L N -1.157 120.049 121.223 -0.027 0.000 2.046 350 L HA -0.232 4.108 4.340 0.000 0.000 0.208 350 L C 2.660 179.516 176.870 -0.024 0.000 1.077 350 L CA 1.585 56.405 54.840 -0.033 0.000 0.747 350 L CB -0.255 41.788 42.059 -0.026 0.000 0.896 350 L HN 0.099 nan 8.230 nan 0.000 0.432 351 S N -0.861 114.830 115.700 -0.015 0.000 2.355 351 S HA -0.197 4.273 4.470 0.000 0.000 0.222 351 S C 1.852 176.447 174.600 -0.009 0.000 1.031 351 S CA 1.503 59.697 58.200 -0.009 0.000 0.993 351 S CB -0.137 63.060 63.200 -0.005 0.000 0.859 351 S HN 0.490 nan 8.310 nan 0.000 0.453 352 E N 0.210 120.404 120.200 -0.010 0.000 2.072 352 E HA -0.120 4.230 4.350 0.000 0.000 0.191 352 E C 2.132 178.727 176.600 -0.008 0.000 0.985 352 E CA 0.994 57.389 56.400 -0.008 0.000 0.801 352 E CB -0.001 29.694 29.700 -0.009 0.000 0.750 352 E HN 0.239 nan 8.360 nan 0.000 0.452 353 E N 0.450 120.640 120.200 -0.016 0.000 2.072 353 E HA -0.068 4.282 4.350 0.000 0.000 0.190 353 E C 1.973 178.566 176.600 -0.013 0.000 0.982 353 E CA 0.593 56.982 56.400 -0.017 0.000 0.803 353 E CB -0.082 29.595 29.700 -0.037 0.000 0.755 353 E HN 0.203 nan 8.360 nan 0.000 0.453 354 L N 0.364 121.576 121.223 -0.020 0.000 2.093 354 L HA -0.137 4.203 4.340 0.000 0.000 0.208 354 L C 2.415 179.286 176.870 0.002 0.000 1.085 354 L CA 1.199 56.030 54.840 -0.014 0.000 0.755 354 L CB -0.188 41.861 42.059 -0.018 0.000 0.904 354 L HN 0.171 nan 8.230 nan 0.000 0.435 355 E N 0.217 120.418 120.200 0.001 0.000 2.150 355 E HA -0.213 4.137 4.350 0.000 0.000 0.193 355 E C 2.065 178.672 176.600 0.012 0.000 0.985 355 E CA 0.917 57.320 56.400 0.006 0.000 0.814 355 E CB 0.238 29.939 29.700 0.002 0.000 0.752 355 E HN 0.379 nan 8.360 nan 0.000 0.466 356 K N -0.020 120.389 120.400 0.015 0.000 2.062 356 K HA -0.053 4.267 4.320 0.000 0.000 0.205 356 K C 2.100 178.728 176.600 0.047 0.000 1.051 356 K CA 1.010 57.310 56.287 0.022 0.000 0.941 356 K CB -0.054 32.458 32.500 0.021 0.000 0.719 356 K HN 0.073 nan 8.250 nan 0.000 0.440 357 A N 1.579 124.443 122.820 0.073 0.000 1.877 357 A HA -0.141 4.179 4.320 0.000 0.000 0.216 357 A C 2.115 179.751 177.584 0.086 0.000 1.186 357 A CA 1.118 53.233 52.037 0.131 0.000 0.620 357 A CB -0.706 18.349 19.000 0.091 0.000 0.822 357 A HN 0.315 nan 8.150 nan 0.000 0.443 358 L N 0.481 121.732 121.223 0.047 0.000 2.261 358 L HA -0.191 4.149 4.340 0.000 0.000 0.216 358 L C 2.262 179.149 176.870 0.030 0.000 1.114 358 L CA 1.905 56.765 54.840 0.034 0.000 0.777 358 L CB -0.135 41.936 42.059 0.020 0.000 0.910 358 L HN 0.471 nan 8.230 nan 0.000 0.440 359 S N -1.287 114.429 115.700 0.027 0.000 2.470 359 S HA 0.016 4.486 4.470 0.000 0.000 0.225 359 S C 1.482 176.089 174.600 0.012 0.000 1.006 359 S CA 0.172 58.381 58.200 0.015 0.000 0.934 359 S CB -0.079 63.125 63.200 0.007 0.000 0.778 359 S HN 0.340 nan 8.310 nan 0.000 0.517 360 K N 1.092 121.504 120.400 0.020 0.000 2.476 360 K HA 0.360 4.680 4.320 0.000 0.000 0.196 360 K C 0.207 176.823 176.600 0.027 0.000 1.025 360 K CA 0.036 56.323 56.287 0.001 0.000 1.138 360 K CB -0.078 32.391 32.500 -0.052 0.000 0.860 360 K HN 0.386 nan 8.250 nan 0.000 0.515 361 L N 0.599 121.845 121.223 0.039 0.000 2.298 361 L HA 0.295 4.635 4.340 0.000 0.000 0.268 361 L C 0.491 177.375 176.870 0.024 0.000 1.010 361 L CA -0.645 54.219 54.840 0.040 0.000 0.812 361 L CB 1.685 43.770 42.059 0.043 0.000 1.331 361 L HN -0.024 nan 8.230 nan 0.000 0.450 362 S N -1.100 114.613 115.700 0.022 0.000 2.654 362 S HA 0.124 4.594 4.470 0.000 0.000 0.283 362 S C 0.766 175.375 174.600 0.015 0.000 1.180 362 S CA -0.696 57.513 58.200 0.015 0.000 1.021 362 S CB 1.782 64.990 63.200 0.013 0.000 1.018 362 S HN 0.716 nan 8.310 nan 0.000 0.532 363 E N 2.638 122.844 120.200 0.011 0.000 2.058 363 E HA -0.282 4.068 4.350 0.000 0.000 0.194 363 E C 1.518 178.124 176.600 0.010 0.000 0.997 363 E CA 1.263 57.669 56.400 0.010 0.000 0.801 363 E CB -0.377 29.328 29.700 0.007 0.000 0.746 363 E HN 0.732 nan 8.360 nan 0.000 0.450 364 R N 0.468 120.974 120.500 0.009 0.000 2.148 364 R HA -0.171 4.169 4.340 0.000 0.000 0.230 364 R C 2.334 178.640 176.300 0.009 0.000 1.120 364 R CA 2.139 58.244 56.100 0.009 0.000 0.902 364 R CB -0.456 29.848 30.300 0.008 0.000 0.839 364 R HN 0.169 nan 8.270 nan 0.000 0.431 365 E N -0.316 119.891 120.200 0.011 0.000 2.478 365 E HA 0.093 4.443 4.350 0.000 0.000 0.194 365 E C 1.345 177.953 176.600 0.013 0.000 1.045 365 E CA 0.636 57.043 56.400 0.011 0.000 0.868 365 E CB 0.370 30.078 29.700 0.012 0.000 0.885 365 E HN 0.410 nan 8.360 nan 0.000 0.505 366 A N 0.297 123.126 122.820 0.014 0.000 1.903 366 A HA -0.029 4.291 4.320 0.000 0.000 0.213 366 A C 1.850 179.441 177.584 0.013 0.000 1.185 366 A CA 0.739 52.785 52.037 0.015 0.000 0.628 366 A CB -0.079 18.932 19.000 0.019 0.000 0.830 366 A HN 0.105 nan 8.150 nan 0.000 0.446 367 M N -0.113 119.493 119.600 0.011 0.000 2.229 367 M HA -0.046 4.434 4.480 0.000 0.000 0.264 367 M C 2.146 178.451 176.300 0.008 0.000 1.063 367 M CA 0.996 56.301 55.300 0.009 0.000 1.114 367 M CB -1.350 31.255 32.600 0.008 0.000 1.387 367 M HN 0.209 nan 8.290 nan 0.000 0.420 368 V N 0.871 120.790 119.914 0.008 0.000 2.255 368 V HA -0.258 3.862 4.120 0.000 0.000 0.247 368 V C 2.500 178.599 176.094 0.008 0.000 1.051 368 V CA 1.633 63.938 62.300 0.008 0.000 1.018 368 V CB -0.683 31.144 31.823 0.008 0.000 0.641 368 V HN 0.407 nan 8.190 nan 0.000 0.445 369 L N 0.122 121.351 121.223 0.010 0.000 2.313 369 L HA -0.097 4.243 4.340 0.000 0.000 0.214 369 L C 2.536 179.412 176.870 0.010 0.000 1.119 369 L CA 1.436 56.282 54.840 0.010 0.000 0.809 369 L CB -0.601 41.465 42.059 0.011 0.000 0.933 369 L HN 0.457 nan 8.230 nan 0.000 0.449 370 K N 1.049 121.454 120.400 0.010 0.000 2.076 370 K HA -0.098 4.222 4.320 0.000 0.000 0.204 370 K C 1.952 178.557 176.600 0.008 0.000 1.051 370 K CA 1.103 57.395 56.287 0.009 0.000 0.949 370 K CB -0.040 32.466 32.500 0.009 0.000 0.726 370 K HN 0.263 nan 8.250 nan 0.000 0.443 371 L N 0.391 121.618 121.223 0.007 0.000 2.127 371 L HA 0.040 4.380 4.340 0.000 0.000 0.203 371 L C 2.810 179.683 176.870 0.006 0.000 1.080 371 L CA 0.581 55.425 54.840 0.006 0.000 0.768 371 L CB -0.411 41.651 42.059 0.005 0.000 0.924 371 L HN 0.140 nan 8.230 nan 0.000 0.444 372 R N 0.867 121.371 120.500 0.007 0.000 2.105 372 R HA -0.136 4.204 4.340 0.000 0.000 0.239 372 R C 2.172 178.476 176.300 0.007 0.000 1.135 372 R CA 1.539 57.643 56.100 0.007 0.000 0.967 372 R CB -0.076 30.228 30.300 0.007 0.000 0.861 372 R HN 0.191 nan 8.270 nan 0.000 0.442 373 K N -2.068 118.337 120.400 0.008 0.000 2.141 373 K HA 0.201 4.521 4.320 0.000 0.000 0.202 373 K C 2.010 178.615 176.600 0.009 0.000 1.045 373 K CA 1.237 57.529 56.287 0.009 0.000 0.971 373 K CB -0.500 32.007 32.500 0.011 0.000 0.795 373 K HN 0.327 nan 8.250 nan 0.000 0.459 374 G N 1.165 109.970 108.800 0.008 0.000 2.408 374 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 374 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 374 G C 1.593 176.497 174.900 0.006 0.000 1.156 374 G CA 0.168 45.272 45.100 0.007 0.000 0.793 374 G HN 0.065 nan 8.290 nan 0.000 0.535 375 L N -0.659 120.568 121.223 0.005 0.000 2.168 375 L HA 0.388 4.728 4.340 0.000 0.000 0.203 375 L C 2.393 179.265 176.870 0.004 0.000 1.078 375 L CA 0.819 55.662 54.840 0.004 0.000 0.780 375 L CB 0.104 42.166 42.059 0.004 0.000 0.939 375 L HN 0.179 nan 8.230 nan 0.000 0.451 376 I N -2.740 117.833 120.570 0.004 0.000 3.518 376 I HA 0.164 4.334 4.170 0.000 0.000 0.260 376 I C -0.430 175.689 176.117 0.004 0.000 1.148 376 I CA -0.009 61.293 61.300 0.004 0.000 1.440 376 I CB 0.904 38.906 38.000 0.003 0.000 1.485 376 I HN 0.050 nan 8.210 nan 0.000 0.456 377 D N -0.481 119.922 120.400 0.005 0.000 2.706 377 D HA 0.329 4.969 4.640 0.000 0.000 0.225 377 D C -0.218 176.085 176.300 0.006 0.000 1.241 377 D CA 0.129 54.132 54.000 0.005 0.000 0.784 377 D CB 1.772 42.574 40.800 0.005 0.000 1.521 377 D HN 0.219 nan 8.370 nan 0.000 0.461 385 E N 0.252 120.455 120.200 0.005 0.000 2.110 385 E HA -0.217 4.133 4.350 0.000 0.000 0.225 385 E C 2.611 179.214 176.600 0.005 0.000 1.063 385 E CA 3.971 60.374 56.400 0.006 0.000 0.906 385 E CB -1.614 28.089 29.700 0.005 0.000 0.795 385 E HN 1.901 nan 8.360 nan 0.000 0.479 386 V N 0.614 120.530 119.914 0.004 0.000 2.231 386 V HA 0.012 4.132 4.120 0.000 0.000 0.248 386 V C 2.925 179.022 176.094 0.004 0.000 1.054 386 V CA 3.758 66.061 62.300 0.004 0.000 1.015 386 V CB -1.314 30.511 31.823 0.003 0.000 0.638 386 V HN 0.739 nan 8.190 nan 0.000 0.444 387 G N -1.281 107.521 108.800 0.004 0.000 2.679 387 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 387 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 387 G C 1.581 176.484 174.900 0.004 0.000 1.137 387 G CA 1.325 46.427 45.100 0.004 0.000 0.787 387 G HN 1.047 nan 8.290 nan 0.000 0.534 388 A N -0.148 122.674 122.820 0.005 0.000 1.930 388 A HA 0.516 4.836 4.320 0.000 0.000 0.215 388 A C 1.242 178.829 177.584 0.005 0.000 1.176 388 A CA 1.025 53.066 52.037 0.005 0.000 0.632 388 A CB -0.439 18.565 19.000 0.006 0.000 0.819 388 A HN 0.710 nan 8.150 nan 0.000 0.445 389 F N -2.104 117.849 119.950 0.005 0.000 2.404 389 F HA 0.543 5.070 4.527 0.000 0.000 0.339 389 F C 1.370 177.172 175.800 0.004 0.000 1.105 389 F CA -1.444 56.559 58.000 0.005 0.000 1.087 389 F CB -0.796 38.207 39.000 0.005 0.000 1.143 389 F HN 0.561 nan 8.300 nan 0.000 0.491 390 F N 1.380 121.332 119.950 0.004 0.000 2.024 390 F HA 0.153 4.680 4.527 0.000 0.000 0.301 390 F C 2.157 177.959 175.800 0.003 0.000 1.256 390 F CA 2.682 60.684 58.000 0.003 0.000 1.205 390 F CB -1.204 37.798 39.000 0.003 0.000 0.943 390 F HN 0.913 nan 8.300 nan 0.000 0.529 391 G N -0.818 107.984 108.800 0.003 0.000 2.576 391 G HA2 0.323 4.283 3.960 0.000 0.000 0.210 391 G HA3 0.323 4.283 3.960 0.000 0.000 0.210 391 G C 0.582 175.483 174.900 0.003 0.000 1.143 391 G CA 0.712 45.814 45.100 0.003 0.000 0.819 391 G HN 0.640 nan 8.290 nan 0.000 0.534 392 V N 2.994 122.910 119.914 0.003 0.000 2.493 392 V HA 0.151 4.271 4.120 0.000 0.000 0.292 392 V C 1.043 177.139 176.094 0.004 0.000 1.016 392 V CA -0.132 62.170 62.300 0.004 0.000 1.097 392 V CB 0.273 32.098 31.823 0.004 0.000 0.947 392 V HN 0.208 nan 8.190 nan 0.000 0.479 393 T N 5.497 120.053 114.554 0.003 0.000 2.616 393 T HA 0.031 4.381 4.350 0.000 0.000 0.327 393 T C 1.591 176.294 174.700 0.004 0.000 1.049 393 T CA -0.136 61.966 62.100 0.003 0.000 1.022 393 T CB 0.315 69.185 68.868 0.003 0.000 1.009 393 T HN 0.666 nan 8.240 nan 0.000 0.535 394 R N 0.350 120.852 120.500 0.004 0.000 2.097 394 R HA -0.177 4.163 4.340 0.000 0.000 0.236 394 R C 2.507 178.810 176.300 0.004 0.000 1.135 394 R CA 2.043 58.145 56.100 0.004 0.000 0.934 394 R CB -0.375 29.927 30.300 0.004 0.000 0.846 394 R HN 0.658 nan 8.270 nan 0.000 0.431 395 E N 0.034 120.236 120.200 0.004 0.000 2.267 395 E HA -0.166 4.184 4.350 0.000 0.000 0.197 395 E C 1.920 178.522 176.600 0.005 0.000 0.998 395 E CA 1.075 57.478 56.400 0.004 0.000 0.830 395 E CB 0.103 29.805 29.700 0.003 0.000 0.751 395 E HN 0.152 nan 8.360 nan 0.000 0.491 396 R N -0.486 120.016 120.500 0.005 0.000 2.200 396 R HA 0.054 4.394 4.340 0.000 0.000 0.208 396 R C 1.943 178.247 176.300 0.007 0.000 1.033 396 R CA 0.414 56.517 56.100 0.005 0.000 1.000 396 R CB 0.025 30.328 30.300 0.005 0.000 0.906 396 R HN 0.228 nan 8.270 nan 0.000 0.462 397 I N 0.517 121.090 120.570 0.007 0.000 2.045 397 I HA -0.350 3.820 4.170 0.000 0.000 0.233 397 I C 2.719 178.842 176.117 0.009 0.000 1.048 397 I CA 1.242 62.547 61.300 0.008 0.000 1.313 397 I CB -0.458 37.546 38.000 0.007 0.000 1.043 397 I HN 0.127 nan 8.210 nan 0.000 0.393 398 R N 1.104 121.608 120.500 0.008 0.000 2.119 398 R HA -0.240 4.100 4.340 0.000 0.000 0.246 398 R C 2.112 178.417 176.300 0.009 0.000 1.146 398 R CA 1.868 57.973 56.100 0.008 0.000 0.962 398 R CB -0.705 29.599 30.300 0.007 0.000 0.863 398 R HN 0.483 nan 8.270 nan 0.000 0.442 399 Q N 0.297 120.101 119.800 0.008 0.000 1.967 399 Q HA -0.188 4.153 4.340 0.000 0.000 0.210 399 Q C 2.334 178.340 176.000 0.010 0.000 1.005 399 Q CA 2.277 58.085 55.803 0.008 0.000 0.862 399 Q CB -0.294 28.448 28.738 0.007 0.000 0.939 399 Q HN 0.455 nan 8.270 nan 0.000 0.417 400 I N 0.298 120.875 120.570 0.011 0.000 2.286 400 I HA -0.216 3.954 4.170 0.000 0.000 0.245 400 I C 2.524 178.651 176.117 0.016 0.000 1.104 400 I CA 0.775 62.083 61.300 0.014 0.000 1.397 400 I CB -0.555 37.453 38.000 0.013 0.000 1.072 400 I HN 0.404 nan 8.210 nan 0.000 0.417 401 E N 1.891 122.100 120.200 0.015 0.000 2.055 401 E HA -0.306 4.044 4.350 0.000 0.000 0.209 401 E C 1.624 178.235 176.600 0.018 0.000 1.036 401 E CA 2.315 58.724 56.400 0.015 0.000 0.849 401 E CB -0.052 29.656 29.700 0.013 0.000 0.767 401 E HN 0.458 nan 8.360 nan 0.000 0.461 402 N N -0.079 118.631 118.700 0.017 0.000 2.457 402 N HA -0.049 4.691 4.740 0.000 0.000 0.180 402 N C 1.338 176.860 175.510 0.020 0.000 1.050 402 N CA 0.600 53.661 53.050 0.018 0.000 0.906 402 N CB 0.083 38.579 38.487 0.014 0.000 0.968 402 N HN 0.089 nan 8.380 nan 0.000 0.445 403 K N 0.620 121.032 120.400 0.020 0.000 2.242 403 K HA 0.294 4.614 4.320 0.000 0.000 0.200 403 K C 1.710 178.331 176.600 0.034 0.000 1.050 403 K CA 0.315 56.616 56.287 0.023 0.000 0.981 403 K CB -0.084 32.426 32.500 0.017 0.000 0.795 403 K HN 0.091 nan 8.250 nan 0.000 0.477 404 A N 0.925 123.765 122.820 0.034 0.000 1.898 404 A HA -0.034 4.286 4.320 0.000 0.000 0.214 404 A C 2.222 179.833 177.584 0.045 0.000 1.183 404 A CA 0.857 52.921 52.037 0.044 0.000 0.622 404 A CB -0.547 18.475 19.000 0.037 0.000 0.824 404 A HN 0.154 nan 8.150 nan 0.000 0.444 405 L N -0.563 120.680 121.223 0.033 0.000 2.127 405 L HA -0.198 4.142 4.340 0.000 0.000 0.211 405 L C 2.776 179.666 176.870 0.033 0.000 1.089 405 L CA 1.521 56.377 54.840 0.027 0.000 0.757 405 L CB -0.190 41.883 42.059 0.024 0.000 0.899 405 L HN 0.349 nan 8.230 nan 0.000 0.434 406 R N -1.272 119.257 120.500 0.047 0.000 2.100 406 R HA -0.081 4.259 4.340 0.000 0.000 0.220 406 R C 2.190 178.552 176.300 0.102 0.000 1.091 406 R CA 0.599 56.742 56.100 0.073 0.000 0.986 406 R CB -0.114 30.221 30.300 0.059 0.000 0.888 406 R HN 0.044 nan 8.270 nan 0.000 0.444 407 K N 1.485 121.942 120.400 0.096 0.000 2.148 407 K HA -0.074 4.247 4.320 0.000 0.000 0.204 407 K C 2.028 178.713 176.600 0.142 0.000 1.050 407 K CA 0.768 57.144 56.287 0.149 0.000 0.942 407 K CB -0.209 32.374 32.500 0.138 0.000 0.724 407 K HN 0.174 nan 8.250 nan 0.000 0.446 408 L N 0.537 121.789 121.223 0.049 0.000 2.131 408 L HA -0.187 4.153 4.340 0.000 0.000 0.210 408 L C 1.906 178.538 176.870 -0.396 0.000 1.092 408 L CA 1.728 56.493 54.840 -0.124 0.000 0.759 408 L CB -0.430 41.618 42.059 -0.017 0.000 0.903 408 L HN 0.129 nan 8.230 nan 0.000 0.435 409 K N -1.312 118.992 120.400 -0.160 0.000 2.137 409 K HA -0.179 4.141 4.320 0.000 0.000 0.202 409 K C 1.999 178.471 176.600 -0.214 0.000 1.052 409 K CA 1.111 57.296 56.287 -0.171 0.000 0.961 409 K CB -0.773 31.708 32.500 -0.031 0.000 0.741 409 K HN 0.272 nan 8.250 nan 0.000 0.452 410 Y N 2.737 122.969 120.300 -0.114 0.000 2.373 410 Y HA -0.144 4.406 4.550 0.000 0.000 0.293 410 Y C 2.531 178.413 175.900 -0.031 0.000 1.129 410 Y CA 1.698 59.766 58.100 -0.053 0.000 1.226 410 Y CB 0.013 38.472 38.460 -0.003 0.000 1.000 410 Y HN 0.350 nan 8.280 nan 0.000 0.549 411 H N -2.376 116.723 119.070 0.049 0.000 2.448 411 H HA 0.007 4.563 4.556 0.000 0.000 0.292 411 H C 1.234 176.516 175.328 -0.076 0.000 1.035 411 H CA 1.043 57.090 56.048 -0.002 0.000 1.349 411 H CB -0.188 29.585 29.762 0.018 0.000 1.425 411 H HN 0.209 nan 8.280 nan 0.000 0.539 412 E N 1.420 121.280 120.200 -0.566 0.000 2.331 412 E HA -0.084 4.266 4.350 0.000 0.000 0.199 412 E C 2.096 178.553 176.600 -0.239 0.000 1.008 412 E CA 0.643 56.853 56.400 -0.317 0.000 0.843 412 E CB 0.009 29.499 29.700 -0.349 0.000 0.761 412 E HN 0.496 nan 8.360 nan 0.000 0.507 413 S N 0.348 115.850 115.700 -0.329 0.000 2.377 413 S HA -0.018 4.452 4.470 0.000 0.000 0.223 413 S C 1.819 176.286 174.600 -0.222 0.000 1.030 413 S CA 0.459 58.431 58.200 -0.379 0.000 0.970 413 S CB 0.159 62.853 63.200 -0.843 0.000 0.830 413 S HN 0.255 nan 8.310 nan 0.000 0.473 414 R N 1.221 121.638 120.500 -0.139 0.000 2.070 414 R HA 0.028 4.368 4.340 0.000 0.000 0.227 414 R C 0.515 176.803 176.300 -0.021 0.000 1.147 414 R CA 1.059 57.138 56.100 -0.035 0.000 0.924 414 R CB -1.266 29.056 30.300 0.038 0.000 0.827 414 R HN 0.191 nan 8.270 nan 0.000 0.431 415 T N 3.439 118.000 114.554 0.010 0.000 3.162 415 T HA 0.153 4.503 4.350 0.000 0.000 0.316 415 T C 0.204 174.889 174.700 -0.026 0.000 1.182 415 T CA -0.256 61.846 62.100 0.004 0.000 1.015 415 T CB 0.319 69.203 68.868 0.027 0.000 1.089 415 T HN 0.006 nan 8.240 nan 0.000 0.646 416 R N 3.482 123.950 120.500 -0.053 0.000 2.498 416 R HA 0.054 4.394 4.340 0.000 0.000 0.334 416 R C 0.928 177.184 176.300 -0.074 0.000 1.106 416 R CA 0.493 56.544 56.100 -0.081 0.000 0.995 416 R CB 0.063 30.321 30.300 -0.070 0.000 0.989 416 R HN 0.684 nan 8.270 nan 0.000 0.455 417 K N 1.718 122.064 120.400 -0.091 0.000 2.493 417 K HA 0.082 4.402 4.320 0.000 0.000 0.201 417 K C 1.581 178.108 176.600 -0.122 0.000 1.355 417 K CA 0.012 56.250 56.287 -0.082 0.000 0.953 417 K CB 0.320 32.788 32.500 -0.055 0.000 1.316 417 K HN 0.149 nan 8.250 nan 0.000 0.522 418 L N 1.643 122.768 121.223 -0.163 0.000 2.209 418 L HA 0.033 4.373 4.340 0.000 0.000 0.207 418 L C 2.500 179.135 176.870 -0.391 0.000 1.094 418 L CA 0.977 55.673 54.840 -0.241 0.000 0.790 418 L CB -0.185 41.735 42.059 -0.231 0.000 0.932 418 L HN 0.075 nan 8.230 nan 0.000 0.447 419 R N 0.894 121.191 120.500 -0.338 0.000 2.096 419 R HA -0.167 4.173 4.340 0.000 0.000 0.240 419 R C 0.090 176.113 176.300 -0.461 0.000 1.139 419 R CA 1.523 57.368 56.100 -0.425 0.000 0.952 419 R CB -0.879 29.328 30.300 -0.156 0.000 0.854 419 R HN 0.202 nan 8.270 nan 0.000 0.436 420 D N 0.775 121.039 120.400 -0.226 0.000 2.363 420 D HA 0.038 4.678 4.640 0.000 0.000 0.263 420 D C -0.812 175.371 176.300 -0.194 0.000 1.258 420 D CA 0.191 54.128 54.000 -0.106 0.000 0.907 420 D CB 0.079 40.855 40.800 -0.039 0.000 1.107 420 D HN 0.084 nan 8.370 nan 0.000 0.495 421 F N 2.468 122.407 119.950 -0.019 0.000 2.580 421 F HA -0.084 4.443 4.527 -0.000 0.000 0.398 421 F C 1.451 177.243 175.800 -0.013 0.000 1.023 421 F CA 0.192 58.182 58.000 -0.017 0.000 1.188 421 F CB 0.440 39.431 39.000 -0.015 0.000 1.005 421 F HN 0.432 nan 8.300 nan 0.000 0.546 422 L N 2.430 123.628 121.223 -0.043 0.000 2.599 422 L HA 0.052 4.392 4.340 0.000 0.000 0.230 422 L C 0.572 177.482 176.870 0.067 0.000 1.141 422 L CA 0.633 55.475 54.840 0.003 0.000 0.877 422 L CB -0.487 41.544 42.059 -0.046 0.000 1.009 422 L HN 0.612 nan 8.230 nan 0.000 0.447 423 D N 0.000 120.487 120.400 0.146 0.000 6.856 423 D HA 0.000 4.640 4.640 0.000 0.000 0.175 423 D CA 0.000 54.075 54.000 0.125 0.000 0.868 423 D CB 0.000 40.854 40.800 0.089 0.000 0.688 423 D HN 0.000 nan 8.370 nan 0.000 0.683