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 1xu4_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTDLPGVGPS TAEKLVEAGY IDFMKIATAT VGELTDIEGI SEKAAAKMIM DATA SEQUENCE GARDLCDLGF KSGIDLLKQR STVWKLSTSS SELDSVLGGG LESQSVTEFA DATA SEQUENCE GVFGSGKTQI MHQSCVNLQN PEFLFYDEEA VSKGEVAQPK AVYIDTEGTF DATA SEQUENCE RPERIMQMAE HAGIDGQTVL DNTFVARAYN SDMQMLFAEK IEDLIQEGNN DATA SEQUENCE IKLVVIDSLT STFRNEYTGR GKLAERQQKL GRHMATLNKL ADLFNCVVLV DATA SEQUENCE TNQVSAKPDA FFGMAEQAIG GHIVGHAATF RFFVRKGKGD KRVAKLYDSP DATA SEQUENCE HLPDAEAIFR ITEKGIQD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.978 176.870 0.179 0.000 1.165 5 L CA 0.000 55.050 54.840 0.350 0.000 0.813 5 L CB 0.000 42.189 42.059 0.216 0.000 0.961 6 T N -3.270 111.364 114.554 0.134 0.000 3.163 6 T HA -0.026 4.323 4.350 -0.002 0.000 0.260 6 T C 1.134 175.874 174.700 0.067 0.000 1.156 6 T CA 1.040 63.185 62.100 0.075 0.000 1.072 6 T CB -0.271 68.631 68.868 0.057 0.000 0.937 6 T HN 0.167 nan 8.240 nan 0.000 0.528 7 D N 1.363 121.833 120.400 0.118 0.000 2.224 7 D HA 0.083 4.722 4.640 -0.002 0.000 0.205 7 D C 0.776 177.072 176.300 -0.007 0.000 0.965 7 D CA 0.309 54.366 54.000 0.094 0.000 0.852 7 D CB -0.126 40.804 40.800 0.216 0.000 0.947 7 D HN 0.434 nan 8.370 nan 0.000 0.494 8 L N 3.582 124.754 121.223 -0.086 0.000 2.513 8 L HA 0.099 4.438 4.340 -0.002 0.000 0.272 8 L C -1.911 174.906 176.870 -0.089 0.000 1.187 8 L CA -1.399 53.338 54.840 -0.171 0.000 0.895 8 L CB -0.034 41.880 42.059 -0.243 0.000 1.147 8 L HN -0.157 nan 8.230 nan 0.000 0.483 9 P HA -0.032 nan 4.420 nan 0.000 0.264 9 P C 0.606 177.876 177.300 -0.049 0.000 1.193 9 P CA 0.451 63.520 63.100 -0.052 0.000 0.763 9 P CB 0.782 32.452 31.700 -0.050 0.000 0.810 10 G N 1.368 110.148 108.800 -0.034 0.000 2.225 10 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.264 10 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.264 10 G C -0.292 174.590 174.900 -0.030 0.000 1.060 10 G CA -0.162 44.920 45.100 -0.030 0.000 0.833 10 G HN 0.564 nan 8.290 nan 0.000 0.498 11 V N -0.137 119.762 119.914 -0.024 0.000 2.509 11 V HA 0.754 4.873 4.120 -0.002 0.000 0.289 11 V C 0.737 176.831 176.094 0.000 0.000 1.026 11 V CA -0.095 62.196 62.300 -0.015 0.000 0.872 11 V CB 1.417 33.227 31.823 -0.021 0.000 1.017 11 V HN 0.882 nan 8.190 nan 0.000 0.436 12 G N 4.444 113.245 108.800 0.003 0.000 2.601 12 G HA2 0.629 4.588 3.960 -0.002 0.000 0.317 12 G HA3 0.629 4.588 3.960 -0.002 0.000 0.317 12 G C -1.320 173.589 174.900 0.015 0.000 1.246 12 G CA -1.278 43.828 45.100 0.009 0.000 1.012 12 G HN 0.461 nan 8.290 nan 0.000 0.494 13 P HA -0.195 nan 4.420 nan 0.000 0.217 13 P C 1.899 179.210 177.300 0.018 0.000 1.148 13 P CA 2.143 65.255 63.100 0.020 0.000 0.828 13 P CB 0.127 31.837 31.700 0.017 0.000 0.783 14 S N -0.848 114.859 115.700 0.012 0.000 2.345 14 S HA -0.097 4.372 4.470 -0.002 0.000 0.219 14 S C 2.097 176.703 174.600 0.010 0.000 1.031 14 S CA 1.716 59.922 58.200 0.010 0.000 0.984 14 S CB -1.962 61.241 63.200 0.005 0.000 0.874 14 S HN 0.086 nan 8.310 nan 0.000 0.451 15 T N 2.756 117.314 114.554 0.006 0.000 2.788 15 T HA 0.075 4.424 4.350 -0.002 0.000 0.268 15 T C 2.145 176.853 174.700 0.014 0.000 1.044 15 T CA 1.374 63.475 62.100 0.001 0.000 1.139 15 T CB -0.804 68.059 68.868 -0.008 0.000 0.867 15 T HN 0.624 nan 8.240 nan 0.000 0.454 16 A N 1.115 123.950 122.820 0.025 0.000 1.972 16 A HA -0.100 4.219 4.320 -0.002 0.000 0.219 16 A C 2.173 179.785 177.584 0.047 0.000 1.169 16 A CA 1.636 53.699 52.037 0.044 0.000 0.635 16 A CB -0.468 18.562 19.000 0.049 0.000 0.810 16 A HN 0.571 nan 8.150 nan 0.000 0.446 17 E N -0.299 119.921 120.200 0.034 0.000 2.152 17 E HA -0.128 4.221 4.350 -0.002 0.000 0.192 17 E C 1.829 178.451 176.600 0.036 0.000 0.983 17 E CA 1.003 57.423 56.400 0.033 0.000 0.818 17 E CB 0.005 29.719 29.700 0.024 0.000 0.758 17 E HN 0.638 nan 8.360 nan 0.000 0.467 18 K N 0.048 120.465 120.400 0.029 0.000 2.116 18 K HA -0.029 4.290 4.320 -0.002 0.000 0.203 18 K C 2.110 178.736 176.600 0.042 0.000 1.052 18 K CA 0.651 56.954 56.287 0.026 0.000 0.952 18 K CB 0.064 32.569 32.500 0.007 0.000 0.729 18 K HN 0.132 nan 8.250 nan 0.000 0.446 19 L N 1.028 122.281 121.223 0.049 0.000 2.141 19 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 19 L C 2.404 179.368 176.870 0.156 0.000 1.094 19 L CA 0.815 55.709 54.840 0.090 0.000 0.763 19 L CB -0.600 41.511 42.059 0.087 0.000 0.908 19 L HN 0.103 nan 8.230 nan 0.000 0.437 20 V N -3.323 116.657 119.914 0.110 0.000 2.453 20 V HA -0.147 3.972 4.120 -0.002 0.000 0.247 20 V C 1.984 178.130 176.094 0.086 0.000 1.048 20 V CA 1.253 63.612 62.300 0.098 0.000 1.049 20 V CB -0.596 31.268 31.823 0.067 0.000 0.672 20 V HN 0.413 nan 8.190 nan 0.000 0.457 21 E N 1.587 121.832 120.200 0.076 0.000 2.150 21 E HA -0.005 4.344 4.350 -0.002 0.000 0.193 21 E C 2.155 178.808 176.600 0.088 0.000 0.985 21 E CA 1.275 57.714 56.400 0.064 0.000 0.814 21 E CB -0.311 29.418 29.700 0.048 0.000 0.752 21 E HN 0.713 nan 8.360 nan 0.000 0.466 22 A N 0.319 123.221 122.820 0.136 0.000 2.238 22 A HA 0.257 4.577 4.320 -0.002 0.000 0.208 22 A C 1.588 179.342 177.584 0.283 0.000 1.177 22 A CA 0.718 52.882 52.037 0.212 0.000 0.804 22 A CB -0.328 18.805 19.000 0.222 0.000 0.823 22 A HN 0.313 nan 8.150 nan 0.000 0.482 23 G N -2.114 106.786 108.800 0.168 0.000 2.147 23 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.244 23 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.244 23 G C -0.205 174.659 174.900 -0.060 0.000 1.005 23 G CA 0.409 45.530 45.100 0.035 0.000 0.713 23 G HN 0.478 nan 8.290 nan 0.000 0.515 24 Y N -0.030 120.303 120.300 0.054 0.000 2.944 24 Y HA 0.493 5.042 4.550 -0.002 0.000 0.335 24 Y C 1.451 177.404 175.900 0.088 0.000 1.075 24 Y CA -0.652 57.491 58.100 0.071 0.000 1.240 24 Y CB 0.227 38.721 38.460 0.056 0.000 1.167 24 Y HN 0.264 nan 8.280 nan 0.000 0.555 25 I N -3.404 117.267 120.570 0.168 0.000 4.139 25 I HA 0.293 4.462 4.170 -0.002 0.000 0.320 25 I C 0.234 176.460 176.117 0.181 0.000 1.290 25 I CA 0.020 61.414 61.300 0.156 0.000 1.253 25 I CB 0.097 38.146 38.000 0.081 0.000 1.122 25 I HN 0.112 nan 8.210 nan 0.000 0.421 26 D N 0.733 121.235 120.400 0.170 0.000 2.350 26 D HA 0.233 4.872 4.640 -0.002 0.000 0.249 26 D C 0.999 177.501 176.300 0.335 0.000 1.119 26 D CA 0.174 54.285 54.000 0.186 0.000 0.886 26 D CB 0.556 41.469 40.800 0.189 0.000 1.195 26 D HN 0.174 nan 8.370 nan 0.000 0.437 27 F N 1.555 121.544 119.950 0.065 0.000 2.186 27 F HA -0.188 4.338 4.527 -0.001 0.000 0.299 27 F C 2.172 177.999 175.800 0.045 0.000 1.090 27 F CA 0.064 58.095 58.000 0.053 0.000 1.307 27 F CB 0.021 39.043 39.000 0.037 0.000 1.019 27 F HN 0.413 nan 8.300 nan 0.000 0.489 28 M N 0.267 120.006 119.600 0.232 0.000 2.117 28 M HA -0.203 4.276 4.480 -0.002 0.000 0.262 28 M C 2.076 178.421 176.300 0.076 0.000 1.065 28 M CA 1.533 56.895 55.300 0.103 0.000 1.114 28 M CB -1.015 31.604 32.600 0.032 0.000 1.361 28 M HN -0.052 nan 8.290 nan 0.000 0.408 29 K N 0.804 121.266 120.400 0.103 0.000 2.103 29 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 29 K C 1.628 178.343 176.600 0.192 0.000 1.048 29 K CA 1.387 57.726 56.287 0.087 0.000 0.930 29 K CB -0.300 32.229 32.500 0.048 0.000 0.716 29 K HN 0.368 nan 8.250 nan 0.000 0.444 30 I N -0.410 120.286 120.570 0.209 0.000 2.480 30 I HA -0.056 4.113 4.170 -0.002 0.000 0.251 30 I C 2.103 178.259 176.117 0.064 0.000 1.124 30 I CA 0.756 62.158 61.300 0.170 0.000 1.444 30 I CB -0.249 37.815 38.000 0.106 0.000 1.098 30 I HN 0.183 nan 8.210 nan 0.000 0.428 31 A N 0.524 123.369 122.820 0.041 0.000 2.067 31 A HA -0.142 4.177 4.320 -0.002 0.000 0.219 31 A C 2.012 179.596 177.584 0.001 0.000 1.158 31 A CA 1.946 53.984 52.037 0.001 0.000 0.661 31 A CB -0.817 18.185 19.000 0.002 0.000 0.801 31 A HN 0.496 nan 8.150 nan 0.000 0.452 32 T N -3.527 111.039 114.554 0.020 0.000 3.215 32 T HA 0.668 5.017 4.350 -0.002 0.000 0.271 32 T C 0.375 175.097 174.700 0.036 0.000 1.012 32 T CA 0.289 62.393 62.100 0.007 0.000 0.899 32 T CB -0.068 68.790 68.868 -0.017 0.000 1.089 32 T HN 0.495 nan 8.240 nan 0.000 0.552 33 A N 1.707 124.566 122.820 0.065 0.000 2.248 33 A HA 0.818 5.137 4.320 -0.002 0.000 0.316 33 A C 0.558 178.161 177.584 0.032 0.000 1.101 33 A CA -0.572 51.523 52.037 0.096 0.000 0.875 33 A CB 0.796 19.894 19.000 0.164 0.000 1.207 33 A HN 0.598 nan 8.150 nan 0.000 0.504 34 T N -2.422 112.147 114.554 0.024 0.000 2.918 34 T HA 0.443 4.792 4.350 -0.002 0.000 0.286 34 T C 0.686 175.369 174.700 -0.027 0.000 1.026 34 T CA -0.229 61.869 62.100 -0.003 0.000 1.031 34 T CB 1.100 69.971 68.868 0.005 0.000 1.046 34 T HN 0.525 nan 8.240 nan 0.000 0.479 35 V N 2.541 122.436 119.914 -0.032 0.000 2.867 35 V HA 0.017 4.136 4.120 -0.002 0.000 0.260 35 V C 2.593 178.662 176.094 -0.043 0.000 1.099 35 V CA 2.202 64.476 62.300 -0.044 0.000 1.122 35 V CB -1.374 30.427 31.823 -0.036 0.000 0.708 35 V HN 1.090 nan 8.190 nan 0.000 0.490 36 G N 1.007 109.790 108.800 -0.028 0.000 2.404 36 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.213 36 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.213 36 G C 1.422 176.308 174.900 -0.025 0.000 1.189 36 G CA 0.726 45.814 45.100 -0.021 0.000 0.796 36 G HN 0.681 nan 8.290 nan 0.000 0.532 37 E N -0.065 120.127 120.200 -0.014 0.000 2.204 37 E HA -0.049 4.300 4.350 -0.002 0.000 0.195 37 E C 2.192 178.730 176.600 -0.102 0.000 0.990 37 E CA 0.592 56.991 56.400 -0.002 0.000 0.821 37 E CB -0.213 29.533 29.700 0.077 0.000 0.750 37 E HN 0.323 nan 8.360 nan 0.000 0.477 38 L N 1.680 122.808 121.223 -0.158 0.000 2.209 38 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 38 L C 2.589 179.362 176.870 -0.161 0.000 1.094 38 L CA 1.974 56.660 54.840 -0.257 0.000 0.790 38 L CB -0.508 41.415 42.059 -0.227 0.000 0.932 38 L HN 0.372 nan 8.230 nan 0.000 0.447 39 T N -4.646 109.850 114.554 -0.097 0.000 2.995 39 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 39 T C 1.477 176.146 174.700 -0.052 0.000 1.091 39 T CA 0.863 62.924 62.100 -0.066 0.000 1.128 39 T CB -0.378 68.463 68.868 -0.045 0.000 0.891 39 T HN 0.173 nan 8.240 nan 0.000 0.492 40 D N 1.190 121.561 120.400 -0.047 0.000 2.384 40 D HA 0.089 4.728 4.640 -0.002 0.000 0.222 40 D C 0.657 176.942 176.300 -0.026 0.000 0.976 40 D CA 0.434 54.420 54.000 -0.024 0.000 0.915 40 D CB -0.180 40.617 40.800 -0.005 0.000 0.896 40 D HN 0.523 nan 8.370 nan 0.000 0.523 41 I N 0.785 121.323 120.570 -0.053 0.000 2.532 41 I HA 0.014 4.183 4.170 -0.002 0.000 0.292 41 I C 1.717 177.814 176.117 -0.033 0.000 1.014 41 I CA -0.612 60.661 61.300 -0.045 0.000 1.340 41 I CB 1.425 39.374 38.000 -0.085 0.000 1.422 41 I HN -0.135 nan 8.210 nan 0.000 0.528 42 E N 3.789 123.978 120.200 -0.018 0.000 3.159 42 E HA -0.247 4.102 4.350 -0.002 0.000 0.430 42 E C 1.562 178.151 176.600 -0.018 0.000 0.815 42 E CA 1.544 57.936 56.400 -0.013 0.000 2.646 42 E CB -0.214 29.483 29.700 -0.006 0.000 0.799 42 E HN 0.880 nan 8.360 nan 0.000 0.510 43 G N 0.536 109.327 108.800 -0.015 0.000 2.780 43 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.205 43 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.205 43 G C 0.563 175.449 174.900 -0.024 0.000 1.158 43 G CA 0.014 45.104 45.100 -0.017 0.000 0.812 43 G HN 0.220 nan 8.290 nan 0.000 0.521 44 I N 2.340 122.889 120.570 -0.034 0.000 2.322 44 I HA 0.117 4.286 4.170 -0.002 0.000 0.292 44 I C 1.064 177.155 176.117 -0.043 0.000 1.060 44 I CA -0.444 60.829 61.300 -0.045 0.000 1.309 44 I CB 0.891 38.849 38.000 -0.069 0.000 1.415 44 I HN 0.157 nan 8.210 nan 0.000 0.492 45 S N 4.511 120.189 115.700 -0.037 0.000 2.641 45 S HA 0.218 4.687 4.470 -0.002 0.000 0.261 45 S C 0.883 175.461 174.600 -0.037 0.000 1.257 45 S CA -0.537 57.643 58.200 -0.032 0.000 0.983 45 S CB 1.086 64.270 63.200 -0.026 0.000 0.990 45 S HN 0.637 nan 8.310 nan 0.000 0.572 46 E N 0.767 120.948 120.200 -0.031 0.000 2.112 46 E HA -0.122 4.227 4.350 -0.002 0.000 0.190 46 E C 2.031 178.611 176.600 -0.033 0.000 0.979 46 E CA 1.212 57.593 56.400 -0.032 0.000 0.814 46 E CB -0.202 29.483 29.700 -0.025 0.000 0.762 46 E HN 0.846 nan 8.360 nan 0.000 0.460 47 K N 1.106 121.489 120.400 -0.029 0.000 2.062 47 K HA 0.074 4.393 4.320 -0.002 0.000 0.205 47 K C 2.253 178.833 176.600 -0.034 0.000 1.051 47 K CA 1.152 57.422 56.287 -0.028 0.000 0.941 47 K CB -0.193 32.294 32.500 -0.023 0.000 0.719 47 K HN 0.026 nan 8.250 nan 0.000 0.440 48 A N 1.675 124.474 122.820 -0.035 0.000 1.933 48 A HA -0.005 4.314 4.320 -0.002 0.000 0.218 48 A C 2.505 180.057 177.584 -0.052 0.000 1.175 48 A CA 1.687 53.700 52.037 -0.041 0.000 0.628 48 A CB -0.889 18.088 19.000 -0.038 0.000 0.814 48 A HN 0.500 nan 8.150 nan 0.000 0.444 49 A N 0.000 122.786 122.820 -0.056 0.000 1.858 49 A HA 0.151 4.470 4.320 -0.002 0.000 0.216 49 A C 2.535 180.082 177.584 -0.062 0.000 1.190 49 A CA 2.196 54.191 52.037 -0.069 0.000 0.617 49 A CB -1.161 17.796 19.000 -0.071 0.000 0.827 49 A HN 1.104 nan 8.150 nan 0.000 0.443 50 A N -0.581 122.208 122.820 -0.050 0.000 1.972 50 A HA -0.158 4.161 4.320 -0.002 0.000 0.219 50 A C 2.104 179.660 177.584 -0.047 0.000 1.169 50 A CA 2.104 54.114 52.037 -0.045 0.000 0.635 50 A CB -0.415 18.564 19.000 -0.036 0.000 0.810 50 A HN 0.562 nan 8.150 nan 0.000 0.446 51 K N -0.117 120.255 120.400 -0.048 0.000 2.057 51 K HA -0.130 4.189 4.320 -0.002 0.000 0.206 51 K C 2.204 178.764 176.600 -0.065 0.000 1.050 51 K CA 1.777 58.034 56.287 -0.049 0.000 0.935 51 K CB -0.297 32.178 32.500 -0.043 0.000 0.715 51 K HN 0.694 nan 8.250 nan 0.000 0.439 52 M N -0.683 118.872 119.600 -0.074 0.000 2.254 52 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 52 M C 1.698 177.933 176.300 -0.108 0.000 1.066 52 M CA 1.505 56.745 55.300 -0.100 0.000 1.123 52 M CB -0.385 32.156 32.600 -0.098 0.000 1.388 52 M HN 0.009 nan 8.290 nan 0.000 0.425 53 I N 0.710 121.232 120.570 -0.080 0.000 2.252 53 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 53 I C 2.917 178.992 176.117 -0.070 0.000 1.102 53 I CA 1.538 62.798 61.300 -0.067 0.000 1.385 53 I CB -0.411 37.559 38.000 -0.050 0.000 1.064 53 I HN 0.444 nan 8.210 nan 0.000 0.414 54 M N 0.745 120.306 119.600 -0.065 0.000 2.175 54 M HA -0.122 4.357 4.480 -0.002 0.000 0.264 54 M C 2.184 178.441 176.300 -0.071 0.000 1.063 54 M CA 2.076 57.341 55.300 -0.059 0.000 1.119 54 M CB -0.413 32.158 32.600 -0.047 0.000 1.377 54 M HN 0.294 nan 8.290 nan 0.000 0.415 55 G N -0.395 108.350 108.800 -0.092 0.000 2.418 55 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.217 55 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.217 55 G C 1.467 176.271 174.900 -0.161 0.000 1.158 55 G CA 0.921 45.950 45.100 -0.117 0.000 0.771 55 G HN 0.603 nan 8.290 nan 0.000 0.545 56 A N 0.921 123.622 122.820 -0.198 0.000 1.873 56 A HA 0.030 4.349 4.320 -0.002 0.000 0.215 56 A C 2.432 179.961 177.584 -0.091 0.000 1.186 56 A CA 1.564 53.464 52.037 -0.227 0.000 0.616 56 A CB -0.408 18.471 19.000 -0.202 0.000 0.823 56 A HN 0.342 nan 8.150 nan 0.000 0.442 57 R N -0.369 120.091 120.500 -0.067 0.000 2.096 57 R HA -0.179 4.160 4.340 -0.002 0.000 0.240 57 R C 2.024 178.304 176.300 -0.033 0.000 1.139 57 R CA 1.604 57.678 56.100 -0.043 0.000 0.952 57 R CB -0.570 29.698 30.300 -0.053 0.000 0.854 57 R HN 0.611 nan 8.270 nan 0.000 0.436 58 D N 0.600 120.975 120.400 -0.040 0.000 2.087 58 D HA -0.148 4.491 4.640 -0.002 0.000 0.192 58 D C 1.885 178.183 176.300 -0.002 0.000 0.993 58 D CA 1.253 55.239 54.000 -0.023 0.000 0.828 58 D CB 0.091 40.873 40.800 -0.029 0.000 0.968 58 D HN -0.018 nan 8.370 nan 0.000 0.448 59 L N 0.630 121.848 121.223 -0.008 0.000 2.081 59 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 59 L C 2.624 179.550 176.870 0.094 0.000 1.080 59 L CA 1.032 55.902 54.840 0.050 0.000 0.754 59 L CB -0.853 41.237 42.059 0.051 0.000 0.893 59 L HN 0.232 nan 8.230 nan 0.000 0.433 60 C N -0.941 118.406 119.300 0.079 0.000 2.576 60 C HA 0.088 4.547 4.460 -0.002 0.000 0.267 60 C C 1.018 176.034 174.990 0.042 0.000 1.364 60 C CA -0.390 58.678 59.018 0.084 0.000 1.723 60 C CB -1.540 26.250 27.740 0.083 0.000 1.778 60 C HN 0.668 nan 8.230 nan 0.000 0.572 61 D N 0.122 120.538 120.400 0.027 0.000 2.697 61 D HA -0.175 4.464 4.640 -0.002 0.000 0.238 61 D C -0.401 175.896 176.300 -0.005 0.000 1.152 61 D CA 0.389 54.397 54.000 0.014 0.000 0.666 61 D CB -1.006 39.809 40.800 0.024 0.000 1.037 61 D HN 0.500 nan 8.370 nan 0.000 0.423 62 L N 0.576 121.784 121.223 -0.024 0.000 2.328 62 L HA 0.631 4.970 4.340 -0.002 0.000 0.280 62 L C 1.478 178.288 176.870 -0.099 0.000 1.111 62 L CA 0.118 54.925 54.840 -0.054 0.000 0.909 62 L CB 0.726 42.752 42.059 -0.056 0.000 1.277 62 L HN 0.304 nan 8.230 nan 0.000 0.433 63 G N 1.097 109.833 108.800 -0.108 0.000 2.976 63 G HA2 0.491 4.450 3.960 -0.002 0.000 0.276 63 G HA3 0.491 4.450 3.960 -0.002 0.000 0.276 63 G C -1.195 173.583 174.900 -0.204 0.000 1.207 63 G CA -0.658 44.331 45.100 -0.186 0.000 0.803 63 G HN 0.086 nan 8.290 nan 0.000 0.572 64 F N 1.705 121.653 119.950 -0.004 0.000 2.456 64 F HA 0.445 4.971 4.527 -0.002 0.000 0.358 64 F C 0.823 176.621 175.800 -0.003 0.000 1.095 64 F CA -0.024 57.973 58.000 -0.005 0.000 1.216 64 F CB 1.236 40.232 39.000 -0.006 0.000 1.125 64 F HN -0.231 nan 8.300 nan 0.000 0.549 65 K N 2.388 122.896 120.400 0.181 0.000 2.318 65 K HA 0.673 4.992 4.320 -0.002 0.000 0.249 65 K C -0.793 175.861 176.600 0.090 0.000 0.942 65 K CA -0.698 55.650 56.287 0.102 0.000 0.808 65 K CB 2.166 34.700 32.500 0.056 0.000 1.189 65 K HN 0.696 nan 8.250 nan 0.000 0.428 66 S N -1.082 114.653 115.700 0.059 0.000 2.638 66 S HA 0.779 5.248 4.470 -0.002 0.000 0.274 66 S C 0.403 175.019 174.600 0.026 0.000 1.157 66 S CA -0.172 58.051 58.200 0.039 0.000 0.826 66 S CB 1.724 64.941 63.200 0.028 0.000 1.139 66 S HN 0.909 nan 8.310 nan 0.000 0.474 67 G N 1.401 110.212 108.800 0.018 0.000 2.596 67 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.295 67 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.295 67 G C 0.705 175.614 174.900 0.016 0.000 1.240 67 G CA 0.222 45.330 45.100 0.014 0.000 0.985 67 G HN 1.021 nan 8.290 nan 0.000 0.555 68 I N 1.752 122.332 120.570 0.016 0.000 2.300 68 I HA -0.141 4.028 4.170 -0.002 0.000 0.252 68 I C 2.386 178.515 176.117 0.020 0.000 1.119 68 I CA 2.463 63.773 61.300 0.017 0.000 1.384 68 I CB -1.428 36.583 38.000 0.017 0.000 1.062 68 I HN 0.456 nan 8.210 nan 0.000 0.426 69 D N 0.696 121.110 120.400 0.023 0.000 2.182 69 D HA -0.155 4.484 4.640 -0.002 0.000 0.201 69 D C 2.406 178.719 176.300 0.023 0.000 0.986 69 D CA 0.887 54.902 54.000 0.025 0.000 0.847 69 D CB -0.264 40.554 40.800 0.030 0.000 0.942 69 D HN 0.322 nan 8.370 nan 0.000 0.467 70 L N 0.004 121.239 121.223 0.020 0.000 2.083 70 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 70 L C 2.422 179.298 176.870 0.010 0.000 1.083 70 L CA 0.693 55.541 54.840 0.014 0.000 0.752 70 L CB -0.376 41.690 42.059 0.012 0.000 0.899 70 L HN 0.073 nan 8.230 nan 0.000 0.433 71 L N -0.677 120.554 121.223 0.013 0.000 2.109 71 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 71 L C 2.629 179.513 176.870 0.022 0.000 1.086 71 L CA 0.794 55.643 54.840 0.014 0.000 0.760 71 L CB -0.490 41.579 42.059 0.017 0.000 0.910 71 L HN 0.180 nan 8.230 nan 0.000 0.437 72 K N 0.057 120.473 120.400 0.026 0.000 2.155 72 K HA -0.170 4.149 4.320 -0.002 0.000 0.203 72 K C 2.032 178.654 176.600 0.036 0.000 1.052 72 K CA 1.000 57.307 56.287 0.034 0.000 0.948 72 K CB -0.244 32.277 32.500 0.034 0.000 0.728 72 K HN 0.197 nan 8.250 nan 0.000 0.448 73 Q N 1.490 121.306 119.800 0.026 0.000 2.084 73 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 73 Q C 2.060 178.073 176.000 0.022 0.000 0.978 73 Q CA 1.655 57.471 55.803 0.022 0.000 0.844 73 Q CB -0.155 28.589 28.738 0.010 0.000 0.898 73 Q HN 0.042 nan 8.270 nan 0.000 0.426 74 R N -0.362 120.146 120.500 0.013 0.000 2.152 74 R HA 0.080 4.419 4.340 -0.002 0.000 0.232 74 R C 1.982 178.304 176.300 0.037 0.000 1.117 74 R CA 1.590 57.694 56.100 0.007 0.000 0.981 74 R CB -0.634 29.658 30.300 -0.013 0.000 0.870 74 R HN 0.256 nan 8.270 nan 0.000 0.451 75 S N -0.751 114.981 115.700 0.053 0.000 2.515 75 S HA -0.080 4.389 4.470 -0.002 0.000 0.231 75 S C 1.408 176.080 174.600 0.121 0.000 0.987 75 S CA 1.245 59.496 58.200 0.084 0.000 0.936 75 S CB -0.156 63.090 63.200 0.077 0.000 0.766 75 S HN 0.705 nan 8.310 nan 0.000 0.528 76 T N -0.816 113.801 114.554 0.105 0.000 3.118 76 T HA 0.120 4.469 4.350 -0.002 0.000 0.260 76 T C 0.548 175.354 174.700 0.176 0.000 1.139 76 T CA 0.073 62.254 62.100 0.135 0.000 1.085 76 T CB -0.303 68.623 68.868 0.097 0.000 0.934 76 T HN 0.031 nan 8.240 nan 0.000 0.518 77 V N 4.724 124.714 119.914 0.127 0.000 2.405 77 V HA 0.309 4.428 4.120 -0.002 0.000 0.264 77 V C 0.290 176.476 176.094 0.153 0.000 1.048 77 V CA -1.417 60.925 62.300 0.070 0.000 0.966 77 V CB -0.373 31.455 31.823 0.009 0.000 1.015 77 V HN 0.572 nan 8.190 nan 0.000 0.477 78 W N 4.644 125.998 121.300 0.089 0.000 2.509 78 W HA 0.768 5.427 4.660 -0.001 0.000 0.351 78 W C -0.809 175.777 176.519 0.111 0.000 1.107 78 W CA -1.370 56.055 57.345 0.133 0.000 1.264 78 W CB 0.936 30.443 29.460 0.079 0.000 1.312 78 W HN 0.356 nan 8.180 nan 0.000 0.608 79 K N 1.794 122.393 120.400 0.331 0.000 2.316 79 K HA 0.534 4.853 4.320 -0.002 0.000 0.251 79 K C -1.351 175.372 176.600 0.204 0.000 0.934 79 K CA -1.171 55.181 56.287 0.109 0.000 0.802 79 K CB 2.640 35.258 32.500 0.196 0.000 1.171 79 K HN 0.278 nan 8.250 nan 0.000 0.426 80 L N 1.689 122.928 121.223 0.025 0.000 2.272 80 L HA 0.309 4.648 4.340 -0.002 0.000 0.289 80 L C -0.085 176.759 176.870 -0.043 0.000 1.032 80 L CA 0.095 54.959 54.840 0.041 0.000 0.810 80 L CB 1.602 43.718 42.059 0.094 0.000 1.205 80 L HN 0.689 nan 8.230 nan 0.000 0.422 81 S N 1.998 117.590 115.700 -0.180 0.000 2.572 81 S HA 0.165 4.634 4.470 -0.002 0.000 0.279 81 S C 1.154 175.636 174.600 -0.196 0.000 1.341 81 S CA 0.286 58.408 58.200 -0.129 0.000 1.043 81 S CB 0.543 63.539 63.200 -0.340 0.000 0.887 81 S HN 0.861 nan 8.310 nan 0.000 0.516 82 T N 0.336 114.774 114.554 -0.194 0.000 3.069 82 T HA 0.271 4.620 4.350 -0.002 0.000 0.252 82 T C 0.710 175.250 174.700 -0.268 0.000 1.053 82 T CA 0.341 62.300 62.100 -0.237 0.000 0.964 82 T CB -0.252 68.448 68.868 -0.279 0.000 1.005 82 T HN 0.814 nan 8.240 nan 0.000 0.532 83 S N -0.313 115.198 115.700 -0.316 0.000 3.018 83 S HA -0.144 4.325 4.470 -0.002 0.000 0.274 83 S C 0.200 174.696 174.600 -0.173 0.000 1.300 83 S CA 0.789 58.821 58.200 -0.281 0.000 1.179 83 S CB -1.887 61.209 63.200 -0.175 0.000 1.427 83 S HN 0.873 nan 8.310 nan 0.000 0.668 84 S N 0.111 115.703 115.700 -0.180 0.000 2.552 84 S HA 0.657 5.126 4.470 -0.002 0.000 0.314 84 S C 1.011 175.566 174.600 -0.076 0.000 1.099 84 S CA 0.050 58.177 58.200 -0.122 0.000 1.070 84 S CB 1.558 64.623 63.200 -0.225 0.000 0.998 84 S HN 0.251 nan 8.310 nan 0.000 0.474 85 S N 3.850 119.533 115.700 -0.029 0.000 2.348 85 S HA -0.102 4.367 4.470 -0.002 0.000 0.221 85 S C 1.647 176.246 174.600 -0.002 0.000 1.033 85 S CA 1.180 59.371 58.200 -0.015 0.000 1.010 85 S CB -0.364 62.836 63.200 -0.000 0.000 0.891 85 S HN 0.861 nan 8.310 nan 0.000 0.442 86 E N 0.425 120.639 120.200 0.024 0.000 2.077 86 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 86 E C 2.096 178.725 176.600 0.049 0.000 0.989 86 E CA 0.870 57.299 56.400 0.048 0.000 0.800 86 E CB -0.202 29.550 29.700 0.086 0.000 0.746 86 E HN 0.213 nan 8.360 nan 0.000 0.452 87 L N 1.747 122.976 121.223 0.010 0.000 1.994 87 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 87 L C 1.531 178.402 176.870 0.002 0.000 1.071 87 L CA 1.960 56.789 54.840 -0.019 0.000 0.745 87 L CB -0.520 41.408 42.059 -0.218 0.000 0.892 87 L HN -0.009 nan 8.230 nan 0.000 0.431 88 D N -1.061 119.323 120.400 -0.027 0.000 2.149 88 D HA -0.199 4.440 4.640 -0.002 0.000 0.198 88 D C 2.374 178.684 176.300 0.017 0.000 0.990 88 D CA 1.474 55.476 54.000 0.003 0.000 0.839 88 D CB -0.243 40.567 40.800 0.016 0.000 0.948 88 D HN 0.451 nan 8.370 nan 0.000 0.460 89 S N -0.102 115.605 115.700 0.012 0.000 2.348 89 S HA -0.128 4.341 4.470 -0.002 0.000 0.221 89 S C 2.174 176.795 174.600 0.035 0.000 1.033 89 S CA 1.136 59.344 58.200 0.013 0.000 1.010 89 S CB -0.390 62.816 63.200 0.011 0.000 0.891 89 S HN 0.060 nan 8.310 nan 0.000 0.442 90 V N 1.858 121.812 119.914 0.066 0.000 2.469 90 V HA -0.127 3.992 4.120 -0.002 0.000 0.251 90 V C 2.222 178.378 176.094 0.104 0.000 1.064 90 V CA 1.665 64.021 62.300 0.093 0.000 1.066 90 V CB -0.676 31.248 31.823 0.169 0.000 0.667 90 V HN 0.489 nan 8.190 nan 0.000 0.461 91 L N 0.151 121.443 121.223 0.115 0.000 2.599 91 L HA 0.226 4.565 4.340 -0.002 0.000 0.230 91 L C 1.651 178.545 176.870 0.040 0.000 1.141 91 L CA 0.835 55.722 54.840 0.078 0.000 0.877 91 L CB -0.430 41.644 42.059 0.025 0.000 1.009 91 L HN 0.548 nan 8.230 nan 0.000 0.447 92 G N -0.468 108.358 108.800 0.045 0.000 2.160 92 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.244 92 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.244 92 G C 0.763 175.696 174.900 0.054 0.000 1.022 92 G CA 0.143 45.278 45.100 0.057 0.000 0.741 92 G HN 0.624 nan 8.290 nan 0.000 0.508 93 G N -2.438 106.379 108.800 0.029 0.000 2.796 93 G HA2 0.536 4.495 3.960 -0.002 0.000 0.198 93 G HA3 0.536 4.495 3.960 -0.002 0.000 0.198 93 G C 1.356 176.323 174.900 0.113 0.000 1.062 93 G CA 1.079 46.191 45.100 0.019 0.000 0.752 93 G HN 2.707 nan 8.290 nan 0.000 0.487 94 G N -0.877 107.980 108.800 0.095 0.000 2.327 94 G HA2 0.511 4.470 3.960 -0.002 0.000 0.291 94 G HA3 0.511 4.470 3.960 -0.002 0.000 0.291 94 G C -1.179 173.689 174.900 -0.053 0.000 1.290 94 G CA -0.432 44.723 45.100 0.091 0.000 0.857 94 G HN 0.893 nan 8.290 nan 0.000 0.520 95 L N 1.389 122.555 121.223 -0.095 0.000 2.418 95 L HA 0.270 4.609 4.340 -0.002 0.000 0.274 95 L C 0.660 177.354 176.870 -0.293 0.000 1.135 95 L CA -0.051 54.665 54.840 -0.207 0.000 0.870 95 L CB 0.453 42.427 42.059 -0.143 0.000 1.154 95 L HN 0.442 nan 8.230 nan 0.000 0.462 96 E N 2.276 122.254 120.200 -0.370 0.000 2.316 96 E HA 0.145 4.494 4.350 -0.002 0.000 0.275 96 E C -0.029 176.333 176.600 -0.397 0.000 1.029 96 E CA -0.351 55.852 56.400 -0.327 0.000 0.871 96 E CB 1.104 30.705 29.700 -0.165 0.000 1.022 96 E HN 0.672 nan 8.360 nan 0.000 0.418 97 S N 2.733 118.064 115.700 -0.615 0.000 2.614 97 S HA 0.065 4.534 4.470 -0.002 0.000 0.265 97 S C 0.416 174.856 174.600 -0.267 0.000 1.303 97 S CA -0.586 57.228 58.200 -0.642 0.000 1.000 97 S CB 1.166 63.649 63.200 -1.195 0.000 0.935 97 S HN 0.719 nan 8.310 nan 0.000 0.551 98 Q N -1.074 118.637 119.800 -0.148 0.000 2.489 98 Q HA -0.150 4.189 4.340 -0.002 0.000 0.259 98 Q C -0.584 175.392 176.000 -0.039 0.000 0.934 98 Q CA 1.048 56.810 55.803 -0.069 0.000 1.131 98 Q CB -2.054 26.652 28.738 -0.052 0.000 1.472 98 Q HN 0.710 nan 8.270 nan 0.000 0.560 99 S N -0.967 114.715 115.700 -0.029 0.000 2.570 99 S HA 0.618 5.087 4.470 -0.002 0.000 0.270 99 S C -0.770 173.850 174.600 0.033 0.000 1.149 99 S CA -0.675 57.552 58.200 0.045 0.000 0.837 99 S CB 2.543 65.875 63.200 0.220 0.000 1.124 99 S HN 0.069 nan 8.310 nan 0.000 0.465 100 V N 2.674 122.621 119.914 0.056 0.000 2.347 100 V HA 0.598 4.717 4.120 -0.002 0.000 0.280 100 V C 0.223 176.365 176.094 0.080 0.000 1.021 100 V CA -0.511 61.805 62.300 0.027 0.000 0.847 100 V CB 1.004 32.816 31.823 -0.019 0.000 0.990 100 V HN 0.967 nan 8.190 nan 0.000 0.444 101 T N 1.965 116.548 114.554 0.048 0.000 2.779 101 T HA 0.585 4.934 4.350 -0.002 0.000 0.280 101 T C -0.563 174.096 174.700 -0.068 0.000 0.987 101 T CA -0.633 61.480 62.100 0.023 0.000 0.966 101 T CB 1.548 70.375 68.868 -0.069 0.000 0.933 101 T HN 0.802 nan 8.240 nan 0.000 0.442 102 E N 3.763 123.885 120.200 -0.129 0.000 2.191 102 E HA 0.465 4.814 4.350 -0.002 0.000 0.278 102 E C -1.586 174.868 176.600 -0.243 0.000 0.972 102 E CA -0.943 55.393 56.400 -0.107 0.000 0.804 102 E CB 0.925 30.575 29.700 -0.083 0.000 1.110 102 E HN 0.642 nan 8.360 nan 0.000 0.394 103 F N 2.572 122.553 119.950 0.052 0.000 2.403 103 F HA 0.518 5.044 4.527 -0.002 0.000 0.355 103 F C 0.205 176.034 175.800 0.049 0.000 1.119 103 F CA -0.492 57.544 58.000 0.060 0.000 1.007 103 F CB 1.904 40.889 39.000 -0.024 0.000 1.194 103 F HN 0.534 nan 8.300 nan 0.000 0.443 104 A N 2.414 125.319 122.820 0.141 0.000 2.337 104 A HA 0.997 5.316 4.320 -0.002 0.000 0.331 104 A C -0.068 177.656 177.584 0.232 0.000 1.137 104 A CA -0.264 51.822 52.037 0.083 0.000 0.807 104 A CB 1.387 20.282 19.000 -0.176 0.000 1.250 104 A HN 1.012 nan 8.150 nan 0.000 0.468 105 G N -1.084 107.881 108.800 0.274 0.000 2.338 105 G HA2 0.535 4.494 3.960 -0.002 0.000 0.295 105 G HA3 0.535 4.494 3.960 -0.002 0.000 0.295 105 G C -0.946 174.072 174.900 0.197 0.000 1.461 105 G CA 0.041 45.320 45.100 0.300 0.000 0.817 105 G HN 1.712 nan 8.290 nan 0.000 0.556 106 V N 0.943 120.926 119.914 0.114 0.000 2.999 106 V HA 0.501 4.620 4.120 -0.002 0.000 0.307 106 V C 0.949 177.020 176.094 -0.039 0.000 1.084 106 V CA -0.191 62.130 62.300 0.034 0.000 1.155 106 V CB 0.150 31.910 31.823 -0.105 0.000 0.975 106 V HN 1.355 nan 8.190 nan 0.000 0.490 107 F N 4.635 124.634 119.950 0.082 0.000 2.646 107 F HA 0.449 4.975 4.527 -0.002 0.000 0.363 107 F C 1.263 177.099 175.800 0.059 0.000 1.143 107 F CA -0.046 57.996 58.000 0.071 0.000 1.356 107 F CB -0.579 38.456 39.000 0.058 0.000 1.055 107 F HN 1.136 nan 8.300 nan 0.000 0.606 108 G N 1.886 110.735 108.800 0.082 0.000 2.166 108 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 108 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 108 G C 0.915 175.756 174.900 -0.098 0.000 0.986 108 G CA 0.746 45.842 45.100 -0.007 0.000 0.683 108 G HN 1.448 nan 8.290 nan 0.000 0.527 109 S N -1.007 114.647 115.700 -0.076 0.000 2.522 109 S HA 0.398 4.867 4.470 -0.002 0.000 0.227 109 S C 2.017 176.634 174.600 0.029 0.000 0.986 109 S CA 1.149 59.324 58.200 -0.042 0.000 0.929 109 S CB 0.280 63.486 63.200 0.009 0.000 0.769 109 S HN 2.310 nan 8.310 nan 0.000 0.529 110 G N 1.377 110.203 108.800 0.044 0.000 2.135 110 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.183 110 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.183 110 G C 0.591 175.514 174.900 0.039 0.000 1.004 110 G CA 0.164 45.300 45.100 0.060 0.000 0.677 110 G HN 0.472 nan 8.290 nan 0.000 0.512 111 K N -0.425 120.010 120.400 0.058 0.000 2.057 111 K HA -0.040 4.279 4.320 -0.002 0.000 0.207 111 K C 2.505 179.132 176.600 0.045 0.000 1.049 111 K CA 1.767 58.078 56.287 0.038 0.000 0.931 111 K CB -0.246 32.324 32.500 0.117 0.000 0.714 111 K HN 0.295 nan 8.250 nan 0.000 0.440 112 T N 1.531 116.155 114.554 0.117 0.000 2.821 112 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 112 T C 1.817 176.670 174.700 0.254 0.000 1.046 112 T CA 0.958 63.196 62.100 0.230 0.000 1.139 112 T CB -0.054 68.948 68.868 0.223 0.000 0.871 112 T HN 0.164 nan 8.240 nan 0.000 0.454 113 Q N 0.694 120.546 119.800 0.088 0.000 2.135 113 Q HA 0.021 4.360 4.340 -0.002 0.000 0.204 113 Q C 2.378 178.404 176.000 0.043 0.000 0.981 113 Q CA 1.146 56.973 55.803 0.041 0.000 0.856 113 Q CB -0.584 28.158 28.738 0.007 0.000 0.902 113 Q HN 0.545 nan 8.270 nan 0.000 0.425 114 I N 0.163 120.693 120.570 -0.067 0.000 2.252 114 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 114 I C 2.177 178.219 176.117 -0.124 0.000 1.102 114 I CA 0.788 61.950 61.300 -0.231 0.000 1.385 114 I CB -0.243 37.401 38.000 -0.594 0.000 1.064 114 I HN 0.179 nan 8.210 nan 0.000 0.414 115 M N -0.265 119.325 119.600 -0.017 0.000 2.086 115 M HA -0.203 4.276 4.480 -0.002 0.000 0.261 115 M C 2.368 178.770 176.300 0.170 0.000 1.067 115 M CA 1.846 57.158 55.300 0.021 0.000 1.116 115 M CB -1.674 30.918 32.600 -0.013 0.000 1.348 115 M HN 0.324 nan 8.290 nan 0.000 0.407 116 H N -0.651 118.549 119.070 0.216 0.000 2.321 116 H HA -0.164 4.391 4.556 -0.002 0.000 0.300 116 H C 2.192 177.579 175.328 0.099 0.000 1.087 116 H CA 1.977 58.140 56.048 0.191 0.000 1.319 116 H CB -0.146 29.652 29.762 0.059 0.000 1.379 116 H HN 0.334 nan 8.280 nan 0.000 0.501 117 Q N 1.064 120.962 119.800 0.163 0.000 2.096 117 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 117 Q C 2.403 178.445 176.000 0.070 0.000 0.982 117 Q CA 1.916 57.767 55.803 0.080 0.000 0.850 117 Q CB -0.128 28.609 28.738 -0.002 0.000 0.901 117 Q HN 0.183 nan 8.270 nan 0.000 0.422 118 S N -0.820 114.904 115.700 0.040 0.000 2.356 118 S HA -0.179 4.290 4.470 -0.002 0.000 0.223 118 S C 2.070 176.724 174.600 0.091 0.000 1.032 118 S CA 1.187 59.412 58.200 0.040 0.000 1.005 118 S CB -0.729 62.470 63.200 -0.002 0.000 0.867 118 S HN 0.583 nan 8.310 nan 0.000 0.449 119 C N 1.153 120.522 119.300 0.115 0.000 2.403 119 C HA -0.029 4.430 4.460 -0.002 0.000 0.279 119 C C 2.617 177.672 174.990 0.108 0.000 1.269 119 C CA 0.432 59.528 59.018 0.130 0.000 1.774 119 C CB -1.377 26.474 27.740 0.185 0.000 1.993 119 C HN 0.405 nan 8.230 nan 0.000 0.496 120 V N 1.569 121.551 119.914 0.112 0.000 2.302 120 V HA -0.131 3.988 4.120 -0.002 0.000 0.243 120 V C 2.119 178.281 176.094 0.112 0.000 1.036 120 V CA 1.929 64.288 62.300 0.099 0.000 1.020 120 V CB -0.678 31.209 31.823 0.107 0.000 0.657 120 V HN 0.468 nan 8.190 nan 0.000 0.453 121 N N 0.540 119.348 118.700 0.179 0.000 2.272 121 N HA -0.124 4.615 4.740 -0.002 0.000 0.185 121 N C 1.702 177.330 175.510 0.197 0.000 1.014 121 N CA 0.869 54.119 53.050 0.332 0.000 0.870 121 N CB -0.479 38.227 38.487 0.366 0.000 0.975 121 N HN 0.301 nan 8.380 nan 0.000 0.433 122 L N 0.709 122.007 121.223 0.124 0.000 2.353 122 L HA -0.075 4.264 4.340 -0.002 0.000 0.220 122 L C 0.777 177.652 176.870 0.008 0.000 1.133 122 L CA 1.433 56.321 54.840 0.081 0.000 0.798 122 L CB -0.128 41.987 42.059 0.095 0.000 0.922 122 L HN 0.132 nan 8.230 nan 0.000 0.445 123 Q N -0.509 119.289 119.800 -0.003 0.000 2.280 123 Q HA 0.118 4.457 4.340 -0.002 0.000 0.201 123 Q C 0.044 175.981 176.000 -0.105 0.000 0.890 123 Q CA 0.072 55.846 55.803 -0.049 0.000 0.947 123 Q CB -0.017 28.701 28.738 -0.033 0.000 1.081 123 Q HN 0.330 nan 8.270 nan 0.000 0.502 124 N N 1.094 119.700 118.700 -0.157 0.000 2.626 124 N HA 0.197 4.936 4.740 -0.002 0.000 0.242 124 N C -2.242 173.109 175.510 -0.265 0.000 1.005 124 N CA -2.061 50.793 53.050 -0.327 0.000 0.905 124 N CB 1.612 39.657 38.487 -0.736 0.000 1.128 124 N HN -0.216 nan 8.380 nan 0.000 0.512 125 P HA -0.145 nan 4.420 nan 0.000 0.219 125 P C 0.210 177.488 177.300 -0.038 0.000 1.144 125 P CA 1.320 64.368 63.100 -0.087 0.000 0.806 125 P CB 0.343 32.007 31.700 -0.061 0.000 0.771 126 E N -2.227 117.914 120.200 -0.098 0.000 2.502 126 E HA 0.030 4.380 4.350 -0.002 0.000 0.194 126 E C 1.030 177.769 176.600 0.232 0.000 1.062 126 E CA 0.174 56.602 56.400 0.048 0.000 0.867 126 E CB -0.288 29.425 29.700 0.022 0.000 0.888 126 E HN 0.447 nan 8.360 nan 0.000 0.510 127 F N 0.121 119.962 119.950 -0.181 0.000 2.678 127 F HA 0.157 4.684 4.527 -0.001 0.000 0.305 127 F C 0.276 175.671 175.800 -0.675 0.000 1.090 127 F CA -0.573 57.172 58.000 -0.425 0.000 1.272 127 F CB 0.779 39.661 39.000 -0.196 0.000 1.060 127 F HN -0.074 nan 8.300 nan 0.000 0.576 128 L N 1.307 122.403 121.223 -0.212 0.000 2.277 128 L HA 0.278 4.617 4.340 -0.002 0.000 0.284 128 L C -0.784 176.166 176.870 0.134 0.000 1.028 128 L CA -0.255 54.557 54.840 -0.046 0.000 0.835 128 L CB 0.170 42.196 42.059 -0.056 0.000 1.215 128 L HN -0.140 nan 8.230 nan 0.000 0.425 129 F N 4.711 124.916 119.950 0.425 0.000 2.411 129 F HA 0.568 5.094 4.527 -0.002 0.000 0.355 129 F C 0.185 176.258 175.800 0.455 0.000 1.117 129 F CA -0.961 57.237 58.000 0.330 0.000 1.139 129 F CB 0.061 39.180 39.000 0.199 0.000 1.120 129 F HN 0.415 nan 8.300 nan 0.000 0.493 130 Y N -0.843 119.654 120.300 0.328 0.000 2.725 130 Y HA 0.499 5.048 4.550 -0.002 0.000 0.333 130 Y C -1.667 174.330 175.900 0.161 0.000 1.242 130 Y CA -1.584 56.663 58.100 0.246 0.000 1.059 130 Y CB 1.231 39.824 38.460 0.222 0.000 1.306 130 Y HN 0.376 nan 8.280 nan 0.000 0.454 131 D N 1.404 121.936 120.400 0.221 0.000 2.427 131 D HA 0.193 4.832 4.640 -0.002 0.000 0.226 131 D C 0.068 176.458 176.300 0.149 0.000 1.076 131 D CA -0.142 53.910 54.000 0.086 0.000 0.849 131 D CB 1.571 42.436 40.800 0.108 0.000 1.052 131 D HN 0.778 nan 8.370 nan 0.000 0.515 132 E N 1.850 122.063 120.200 0.022 0.000 2.253 132 E HA -0.223 4.126 4.350 -0.002 0.000 0.202 132 E C 1.401 178.073 176.600 0.120 0.000 1.014 132 E CA 1.256 57.726 56.400 0.115 0.000 0.823 132 E CB 0.292 30.005 29.700 0.022 0.000 0.736 132 E HN 0.510 nan 8.360 nan 0.000 0.478 133 E N -0.316 119.935 120.200 0.085 0.000 2.072 133 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 133 E C 1.957 178.609 176.600 0.087 0.000 0.985 133 E CA 1.283 57.726 56.400 0.071 0.000 0.801 133 E CB -0.247 29.485 29.700 0.053 0.000 0.750 133 E HN 0.332 nan 8.360 nan 0.000 0.452 134 A N 0.798 123.687 122.820 0.114 0.000 1.943 134 A HA 0.096 4.415 4.320 -0.002 0.000 0.213 134 A C 1.162 178.826 177.584 0.133 0.000 1.181 134 A CA 0.260 52.367 52.037 0.115 0.000 0.653 134 A CB 0.501 19.574 19.000 0.122 0.000 0.833 134 A HN 0.047 nan 8.150 nan 0.000 0.451 135 V N 2.062 122.094 119.914 0.197 0.000 2.350 135 V HA 0.354 4.473 4.120 -0.002 0.000 0.285 135 V C 0.199 176.387 176.094 0.157 0.000 1.014 135 V CA -0.478 61.911 62.300 0.148 0.000 0.831 135 V CB 0.971 32.871 31.823 0.129 0.000 1.000 135 V HN 0.509 nan 8.190 nan 0.000 0.433 136 S N 4.082 119.815 115.700 0.055 0.000 2.593 136 S HA 0.270 4.739 4.470 -0.002 0.000 0.269 136 S C 0.970 175.562 174.600 -0.014 0.000 1.334 136 S CA -0.491 57.742 58.200 0.056 0.000 1.015 136 S CB 1.026 64.237 63.200 0.017 0.000 0.912 136 S HN 0.670 nan 8.310 nan 0.000 0.541 137 K N 1.451 121.881 120.400 0.050 0.000 2.097 137 K HA -0.068 4.252 4.320 -0.002 0.000 0.206 137 K C 2.274 178.819 176.600 -0.092 0.000 1.049 137 K CA 1.272 57.563 56.287 0.006 0.000 0.933 137 K CB -0.850 31.684 32.500 0.056 0.000 0.717 137 K HN 0.839 nan 8.250 nan 0.000 0.442 138 G N 1.197 109.956 108.800 -0.068 0.000 2.422 138 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 138 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 138 G C 1.288 176.116 174.900 -0.121 0.000 1.146 138 G CA 0.610 45.662 45.100 -0.080 0.000 0.769 138 G HN 0.383 nan 8.290 nan 0.000 0.547 139 E N 0.251 120.364 120.200 -0.145 0.000 2.204 139 E HA -0.088 4.261 4.350 -0.002 0.000 0.195 139 E C 1.924 178.357 176.600 -0.279 0.000 0.990 139 E CA 1.253 57.550 56.400 -0.172 0.000 0.821 139 E CB 0.025 29.632 29.700 -0.153 0.000 0.750 139 E HN 0.419 nan 8.360 nan 0.000 0.477 140 V N -2.267 117.417 119.914 -0.382 0.000 3.085 140 V HA 0.549 4.668 4.120 -0.002 0.000 0.345 140 V C 0.225 176.125 176.094 -0.322 0.000 1.397 140 V CA -0.154 61.847 62.300 -0.499 0.000 1.165 140 V CB 0.290 31.614 31.823 -0.832 0.000 1.153 140 V HN 0.189 nan 8.190 nan 0.000 0.495 141 A N 0.024 122.717 122.820 -0.212 0.000 2.328 141 A HA 0.637 4.956 4.320 -0.002 0.000 0.284 141 A C 0.605 178.119 177.584 -0.116 0.000 1.160 141 A CA -0.144 51.808 52.037 -0.140 0.000 0.818 141 A CB 0.612 19.552 19.000 -0.100 0.000 1.087 141 A HN 0.726 nan 8.150 nan 0.000 0.504 142 Q N -0.162 119.580 119.800 -0.097 0.000 2.460 142 Q HA -0.113 4.226 4.340 -0.002 0.000 0.311 142 Q C -2.282 173.676 176.000 -0.069 0.000 1.396 142 Q CA 0.648 56.408 55.803 -0.072 0.000 0.838 142 Q CB -1.206 27.500 28.738 -0.054 0.000 1.140 142 Q HN 0.717 nan 8.270 nan 0.000 0.415 143 P HA 0.078 nan 4.420 nan 0.000 0.275 143 P C -0.614 176.678 177.300 -0.015 0.000 1.227 143 P CA 0.313 63.367 63.100 -0.078 0.000 0.781 143 P CB 0.965 32.582 31.700 -0.138 0.000 0.906 144 K N 1.331 121.750 120.400 0.033 0.000 2.350 144 K HA 0.805 5.124 4.320 -0.002 0.000 0.241 144 K C -0.600 176.073 176.600 0.121 0.000 0.994 144 K CA -0.962 55.382 56.287 0.095 0.000 0.839 144 K CB 2.424 35.047 32.500 0.205 0.000 1.244 144 K HN 0.489 nan 8.250 nan 0.000 0.443 145 A N 0.886 123.796 122.820 0.150 0.000 2.423 145 A HA 0.716 5.035 4.320 -0.002 0.000 0.304 145 A C -1.249 176.446 177.584 0.185 0.000 1.104 145 A CA -0.692 51.430 52.037 0.141 0.000 0.757 145 A CB 1.508 20.579 19.000 0.118 0.000 1.313 145 A HN 0.339 nan 8.150 nan 0.000 0.423 146 V N 1.195 121.180 119.914 0.119 0.000 2.483 146 V HA 0.330 4.449 4.120 -0.002 0.000 0.297 146 V C -1.434 174.693 176.094 0.055 0.000 1.027 146 V CA -0.244 62.111 62.300 0.092 0.000 0.855 146 V CB 1.269 33.104 31.823 0.020 0.000 0.995 146 V HN 0.796 nan 8.190 nan 0.000 0.424 147 Y N 5.551 125.783 120.300 -0.113 0.000 2.388 147 Y HA 0.575 5.124 4.550 -0.002 0.000 0.328 147 Y C 0.058 175.844 175.900 -0.190 0.000 0.963 147 Y CA -0.674 57.332 58.100 -0.157 0.000 1.240 147 Y CB 1.208 39.496 38.460 -0.287 0.000 1.118 147 Y HN 0.550 nan 8.280 nan 0.000 0.484 148 I N 5.610 126.197 120.570 0.029 0.000 2.269 148 I HA 0.084 4.253 4.170 -0.002 0.000 0.293 148 I C -0.393 175.807 176.117 0.139 0.000 1.106 148 I CA -0.236 61.087 61.300 0.039 0.000 1.248 148 I CB 0.293 38.340 38.000 0.078 0.000 1.444 148 I HN 0.565 nan 8.210 nan 0.000 0.497 149 D N 4.519 125.022 120.400 0.172 0.000 2.336 149 D HA 0.088 4.727 4.640 -0.002 0.000 0.249 149 D C 0.843 177.194 176.300 0.086 0.000 1.213 149 D CA 0.203 54.330 54.000 0.211 0.000 0.870 149 D CB 1.356 42.239 40.800 0.139 0.000 1.076 149 D HN 0.367 nan 8.370 nan 0.000 0.483 150 T N 2.844 117.465 114.554 0.112 0.000 3.037 150 T HA 0.014 4.364 4.350 -0.002 0.000 0.251 150 T C 0.922 175.651 174.700 0.047 0.000 1.079 150 T CA 0.488 62.630 62.100 0.070 0.000 1.067 150 T CB 0.292 69.225 68.868 0.107 0.000 0.948 150 T HN 0.510 nan 8.240 nan 0.000 0.496 151 E N -0.177 120.069 120.200 0.077 0.000 2.562 151 E HA 0.350 4.699 4.350 -0.002 0.000 0.214 151 E C 1.132 177.769 176.600 0.060 0.000 0.979 151 E CA 0.174 56.618 56.400 0.074 0.000 1.002 151 E CB 0.915 30.680 29.700 0.108 0.000 1.048 151 E HN 0.298 nan 8.360 nan 0.000 0.488 152 G N 2.569 111.397 108.800 0.048 0.000 2.149 152 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.235 152 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.235 152 G C 0.767 175.723 174.900 0.093 0.000 1.018 152 G CA 0.731 45.858 45.100 0.045 0.000 0.728 152 G HN 0.344 nan 8.290 nan 0.000 0.508 153 T N -2.235 112.404 114.554 0.141 0.000 3.176 153 T HA 0.511 4.860 4.350 -0.002 0.000 0.263 153 T C 0.579 175.390 174.700 0.186 0.000 1.021 153 T CA -0.236 61.949 62.100 0.141 0.000 0.905 153 T CB 0.193 69.149 68.868 0.145 0.000 1.057 153 T HN 0.740 nan 8.240 nan 0.000 0.558 154 F N 3.305 123.267 119.950 0.019 0.000 2.484 154 F HA 0.514 5.040 4.527 -0.002 0.000 0.360 154 F C 0.164 175.976 175.800 0.020 0.000 1.101 154 F CA -0.959 56.992 58.000 -0.082 0.000 1.251 154 F CB 0.535 39.302 39.000 -0.388 0.000 1.132 154 F HN -0.090 nan 8.300 nan 0.000 0.570 155 R N 7.076 127.191 120.500 -0.642 0.000 2.468 155 R HA 0.225 4.564 4.340 -0.002 0.000 0.302 155 R C -2.300 173.600 176.300 -0.666 0.000 1.041 155 R CA -1.749 54.048 56.100 -0.505 0.000 0.899 155 R CB 1.264 31.351 30.300 -0.356 0.000 1.167 155 R HN 0.376 nan 8.270 nan 0.000 0.483 156 P HA -0.140 nan 4.420 nan 0.000 0.218 156 P C 0.491 177.692 177.300 -0.165 0.000 1.148 156 P CA 1.180 64.129 63.100 -0.252 0.000 0.822 156 P CB 0.552 32.230 31.700 -0.035 0.000 0.784 157 E N -0.628 119.481 120.200 -0.151 0.000 2.085 157 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 157 E C 2.139 178.673 176.600 -0.111 0.000 0.994 157 E CA 1.067 57.404 56.400 -0.106 0.000 0.801 157 E CB -0.605 29.039 29.700 -0.093 0.000 0.743 157 E HN 0.022 nan 8.360 nan 0.000 0.453 158 R N 0.606 121.003 120.500 -0.172 0.000 2.092 158 R HA -0.039 4.300 4.340 -0.002 0.000 0.231 158 R C 1.945 178.202 176.300 -0.072 0.000 1.119 158 R CA 1.017 57.020 56.100 -0.162 0.000 0.970 158 R CB -0.428 29.664 30.300 -0.347 0.000 0.864 158 R HN 0.155 nan 8.270 nan 0.000 0.440 159 I N 0.232 120.766 120.570 -0.060 0.000 2.179 159 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 159 I C 1.972 178.091 176.117 0.002 0.000 1.088 159 I CA 1.324 62.632 61.300 0.013 0.000 1.357 159 I CB -0.824 37.182 38.000 0.010 0.000 1.051 159 I HN 0.207 nan 8.210 nan 0.000 0.409 160 M N -0.111 119.472 119.600 -0.027 0.000 2.086 160 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 160 M C 2.271 178.553 176.300 -0.031 0.000 1.067 160 M CA 1.649 56.931 55.300 -0.030 0.000 1.116 160 M CB -1.405 31.170 32.600 -0.041 0.000 1.348 160 M HN 0.333 nan 8.290 nan 0.000 0.407 161 Q N 0.146 119.932 119.800 -0.024 0.000 2.030 161 Q HA -0.165 4.174 4.340 -0.002 0.000 0.204 161 Q C 2.095 178.141 176.000 0.076 0.000 0.986 161 Q CA 1.740 57.546 55.803 0.004 0.000 0.843 161 Q CB -0.046 28.710 28.738 0.030 0.000 0.904 161 Q HN 0.455 nan 8.270 nan 0.000 0.420 162 M N -0.246 119.404 119.600 0.084 0.000 2.213 162 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 162 M C 2.228 178.589 176.300 0.101 0.000 1.062 162 M CA 1.360 56.732 55.300 0.119 0.000 1.105 162 M CB -0.225 32.428 32.600 0.088 0.000 1.385 162 M HN 0.362 nan 8.290 nan 0.000 0.417 163 A N 0.319 123.168 122.820 0.048 0.000 1.858 163 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 163 A C 1.928 179.508 177.584 -0.007 0.000 1.190 163 A CA 2.089 54.139 52.037 0.022 0.000 0.617 163 A CB -0.753 18.247 19.000 0.000 0.000 0.827 163 A HN 0.459 nan 8.150 nan 0.000 0.443 164 E N 0.120 120.281 120.200 -0.066 0.000 2.049 164 E HA -0.262 4.087 4.350 -0.002 0.000 0.198 164 E C 1.781 178.303 176.600 -0.129 0.000 1.007 164 E CA 2.067 58.382 56.400 -0.142 0.000 0.809 164 E CB -0.631 28.911 29.700 -0.264 0.000 0.749 164 E HN 0.696 nan 8.360 nan 0.000 0.450 165 H N -0.747 118.330 119.070 0.012 0.000 2.518 165 H HA 0.040 4.595 4.556 -0.001 0.000 0.289 165 H C 1.464 176.815 175.328 0.037 0.000 1.051 165 H CA 1.238 57.299 56.048 0.022 0.000 1.280 165 H CB -0.099 29.677 29.762 0.024 0.000 1.380 165 H HN 0.364 nan 8.280 nan 0.000 0.566 166 A N -0.410 122.489 122.820 0.131 0.000 2.238 166 A HA 0.347 4.666 4.320 -0.002 0.000 0.210 166 A C 1.976 179.580 177.584 0.032 0.000 1.179 166 A CA 0.812 52.913 52.037 0.107 0.000 0.827 166 A CB 0.074 19.141 19.000 0.112 0.000 0.856 166 A HN 0.423 nan 8.150 nan 0.000 0.488 167 G N -0.794 108.012 108.800 0.011 0.000 2.136 167 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.242 167 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.242 167 G C 0.111 174.987 174.900 -0.041 0.000 0.989 167 G CA 0.409 45.498 45.100 -0.018 0.000 0.682 167 G HN 0.443 nan 8.290 nan 0.000 0.522 168 I N -0.039 120.507 120.570 -0.040 0.000 2.793 168 I HA 0.389 4.558 4.170 -0.002 0.000 0.313 168 I C 0.049 176.141 176.117 -0.043 0.000 0.998 168 I CA -0.847 60.422 61.300 -0.050 0.000 1.140 168 I CB 1.388 39.358 38.000 -0.051 0.000 1.327 168 I HN 0.046 nan 8.210 nan 0.000 0.491 169 D N 2.261 122.635 120.400 -0.044 0.000 2.339 169 D HA 0.217 4.856 4.640 -0.002 0.000 0.241 169 D C 1.086 177.366 176.300 -0.034 0.000 1.183 169 D CA 0.060 54.036 54.000 -0.040 0.000 0.859 169 D CB 1.564 42.339 40.800 -0.040 0.000 1.067 169 D HN 0.625 nan 8.370 nan 0.000 0.484 170 G N 3.128 111.908 108.800 -0.033 0.000 2.491 170 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.218 170 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.218 170 G C 1.310 176.196 174.900 -0.022 0.000 1.180 170 G CA 0.954 46.039 45.100 -0.025 0.000 0.774 170 G HN 0.538 nan 8.290 nan 0.000 0.562 171 Q N 0.259 120.042 119.800 -0.029 0.000 2.181 171 Q HA -0.069 4.270 4.340 -0.002 0.000 0.205 171 Q C 2.570 178.547 176.000 -0.038 0.000 0.980 171 Q CA 2.080 57.865 55.803 -0.031 0.000 0.862 171 Q CB -0.773 27.945 28.738 -0.033 0.000 0.905 171 Q HN 0.436 nan 8.270 nan 0.000 0.429 172 T N -0.700 113.831 114.554 -0.038 0.000 2.788 172 T HA -0.089 4.260 4.350 -0.002 0.000 0.268 172 T C 1.703 176.376 174.700 -0.044 0.000 1.044 172 T CA 1.312 63.385 62.100 -0.045 0.000 1.139 172 T CB -0.216 68.626 68.868 -0.044 0.000 0.867 172 T HN 0.113 nan 8.240 nan 0.000 0.454 173 V N 1.426 121.324 119.914 -0.027 0.000 2.379 173 V HA -0.046 4.073 4.120 -0.002 0.000 0.245 173 V C 2.464 178.548 176.094 -0.016 0.000 1.044 173 V CA 1.253 63.546 62.300 -0.011 0.000 1.036 173 V CB -0.652 31.182 31.823 0.017 0.000 0.664 173 V HN 0.438 nan 8.190 nan 0.000 0.453 174 L N -0.155 121.060 121.223 -0.013 0.000 2.131 174 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 174 L C 2.270 179.081 176.870 -0.100 0.000 1.092 174 L CA 1.418 56.247 54.840 -0.019 0.000 0.759 174 L CB -0.679 41.379 42.059 -0.002 0.000 0.903 174 L HN 0.361 nan 8.230 nan 0.000 0.435 175 D N 0.055 120.391 120.400 -0.106 0.000 2.224 175 D HA -0.108 4.531 4.640 -0.002 0.000 0.205 175 D C 0.953 177.116 176.300 -0.229 0.000 0.965 175 D CA 1.036 54.943 54.000 -0.155 0.000 0.852 175 D CB -0.155 40.580 40.800 -0.107 0.000 0.947 175 D HN 0.385 nan 8.370 nan 0.000 0.494 176 N N -0.727 117.867 118.700 -0.176 0.000 2.321 176 N HA 0.090 4.829 4.740 -0.002 0.000 0.242 176 N C -1.030 174.383 175.510 -0.162 0.000 1.141 176 N CA 0.069 53.016 53.050 -0.173 0.000 0.864 176 N CB 1.067 39.509 38.487 -0.076 0.000 1.100 176 N HN -0.185 nan 8.380 nan 0.000 0.510 177 T N 0.292 114.693 114.554 -0.254 0.000 2.881 177 T HA 0.355 4.704 4.350 -0.002 0.000 0.291 177 T C -0.840 173.679 174.700 -0.302 0.000 0.990 177 T CA -0.495 61.516 62.100 -0.150 0.000 0.976 177 T CB 0.684 69.529 68.868 -0.038 0.000 0.970 177 T HN -0.067 nan 8.240 nan 0.000 0.438 178 F N 2.169 122.053 119.950 -0.110 0.000 2.404 178 F HA 0.574 5.100 4.527 -0.002 0.000 0.345 178 F C 0.299 175.954 175.800 -0.242 0.000 1.110 178 F CA -0.797 57.107 58.000 -0.159 0.000 1.130 178 F CB 1.095 40.018 39.000 -0.129 0.000 1.129 178 F HN 0.170 nan 8.300 nan 0.000 0.500 179 V N 2.894 122.695 119.914 -0.189 0.000 2.495 179 V HA 0.792 4.911 4.120 -0.002 0.000 0.298 179 V C -0.420 175.477 176.094 -0.329 0.000 1.031 179 V CA -0.920 61.157 62.300 -0.372 0.000 0.871 179 V CB 1.592 32.955 31.823 -0.765 0.000 0.988 179 V HN 0.863 nan 8.190 nan 0.000 0.432 180 A N 4.176 126.757 122.820 -0.398 0.000 2.332 180 A HA 0.781 5.100 4.320 -0.002 0.000 0.300 180 A C -0.402 176.922 177.584 -0.432 0.000 1.153 180 A CA -0.783 50.839 52.037 -0.691 0.000 0.764 180 A CB 0.939 19.064 19.000 -1.458 0.000 1.174 180 A HN 0.752 nan 8.150 nan 0.000 0.467 181 R N 2.564 122.919 120.500 -0.240 0.000 2.248 181 R HA 0.540 4.879 4.340 -0.002 0.000 0.337 181 R C -0.063 176.229 176.300 -0.013 0.000 1.085 181 R CA 0.340 56.345 56.100 -0.158 0.000 0.934 181 R CB 0.044 30.218 30.300 -0.210 0.000 1.034 181 R HN 0.799 nan 8.270 nan 0.000 0.465 182 A N 4.705 127.552 122.820 0.046 0.000 2.289 182 A HA 0.317 4.636 4.320 -0.002 0.000 0.298 182 A C -0.614 176.918 177.584 -0.087 0.000 1.208 182 A CA -0.509 51.628 52.037 0.168 0.000 0.845 182 A CB 0.248 19.389 19.000 0.234 0.000 1.125 182 A HN 0.897 nan 8.150 nan 0.000 0.517 183 Y N 1.582 121.931 120.300 0.083 0.000 2.462 183 Y HA 0.118 4.667 4.550 -0.002 0.000 0.261 183 Y C 1.127 177.018 175.900 -0.014 0.000 1.146 183 Y CA 0.672 58.794 58.100 0.036 0.000 1.283 183 Y CB 0.273 38.749 38.460 0.027 0.000 1.090 183 Y HN 0.885 nan 8.280 nan 0.000 0.526 184 N N -2.588 116.154 118.700 0.070 0.000 3.179 184 N HA 0.072 4.811 4.740 -0.002 0.000 0.250 184 N C 0.366 175.778 175.510 -0.163 0.000 1.507 184 N CA 0.174 53.194 53.050 -0.049 0.000 0.883 184 N CB 1.001 39.458 38.487 -0.051 0.000 1.435 184 N HN -0.095 nan 8.380 nan 0.000 0.532 185 S N -0.522 114.982 115.700 -0.327 0.000 2.399 185 S HA -0.161 4.308 4.470 -0.002 0.000 0.231 185 S C 0.867 175.258 174.600 -0.347 0.000 1.022 185 S CA 1.370 59.212 58.200 -0.598 0.000 0.983 185 S CB -0.459 62.036 63.200 -1.174 0.000 0.803 185 S HN 0.528 nan 8.310 nan 0.000 0.480 186 D N 1.682 121.954 120.400 -0.214 0.000 2.097 186 D HA -0.029 4.610 4.640 -0.002 0.000 0.195 186 D C 2.067 178.258 176.300 -0.182 0.000 0.989 186 D CA 1.391 55.304 54.000 -0.145 0.000 0.827 186 D CB -0.296 40.443 40.800 -0.102 0.000 0.966 186 D HN 0.463 nan 8.370 nan 0.000 0.456 187 M N 0.406 119.882 119.600 -0.207 0.000 2.132 187 M HA -0.168 4.311 4.480 -0.002 0.000 0.263 187 M C 2.394 178.497 176.300 -0.329 0.000 1.065 187 M CA 1.140 56.218 55.300 -0.370 0.000 1.122 187 M CB -0.352 32.100 32.600 -0.246 0.000 1.365 187 M HN -0.022 nan 8.290 nan 0.000 0.411 188 Q N 0.785 120.519 119.800 -0.110 0.000 2.077 188 Q HA -0.219 4.120 4.340 -0.002 0.000 0.206 188 Q C 1.981 177.980 176.000 -0.002 0.000 0.989 188 Q CA 1.874 57.687 55.803 0.016 0.000 0.853 188 Q CB -0.048 28.637 28.738 -0.087 0.000 0.907 188 Q HN 0.528 nan 8.270 nan 0.000 0.418 189 M N -0.285 119.240 119.600 -0.125 0.000 2.132 189 M HA -0.144 4.335 4.480 -0.002 0.000 0.263 189 M C 2.192 178.530 176.300 0.062 0.000 1.065 189 M CA 0.769 56.059 55.300 -0.016 0.000 1.122 189 M CB -0.212 32.381 32.600 -0.011 0.000 1.365 189 M HN 0.281 nan 8.290 nan 0.000 0.411 190 L N 0.061 121.256 121.223 -0.047 0.000 2.093 190 L HA -0.077 4.262 4.340 -0.002 0.000 0.208 190 L C 1.980 178.861 176.870 0.019 0.000 1.085 190 L CA 1.835 56.638 54.840 -0.062 0.000 0.755 190 L CB -0.686 41.262 42.059 -0.184 0.000 0.904 190 L HN 0.153 nan 8.230 nan 0.000 0.435 191 F N -0.644 119.327 119.950 0.034 0.000 2.134 191 F HA -0.233 4.293 4.527 -0.001 0.000 0.299 191 F C 2.474 178.299 175.800 0.041 0.000 1.097 191 F CA 0.712 58.729 58.000 0.029 0.000 1.264 191 F CB -0.458 38.559 39.000 0.029 0.000 1.001 191 F HN 0.224 nan 8.300 nan 0.000 0.479 192 A N 0.238 123.232 122.820 0.291 0.000 1.902 192 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 192 A C 1.946 179.625 177.584 0.158 0.000 1.181 192 A CA 1.883 54.053 52.037 0.223 0.000 0.623 192 A CB -0.753 18.431 19.000 0.307 0.000 0.818 192 A HN 0.428 nan 8.150 nan 0.000 0.443 193 E N -0.218 120.069 120.200 0.145 0.000 2.106 193 E HA -0.142 4.207 4.350 -0.002 0.000 0.192 193 E C 1.608 178.251 176.600 0.071 0.000 0.984 193 E CA 1.144 57.603 56.400 0.099 0.000 0.806 193 E CB -0.120 29.628 29.700 0.079 0.000 0.750 193 E HN 0.539 nan 8.360 nan 0.000 0.458 194 K N 0.491 120.939 120.400 0.080 0.000 2.525 194 K HA 0.050 4.369 4.320 -0.002 0.000 0.192 194 K C 1.625 178.219 176.600 -0.010 0.000 1.029 194 K CA 0.139 56.452 56.287 0.044 0.000 1.029 194 K CB 0.152 32.703 32.500 0.085 0.000 0.814 194 K HN 0.174 nan 8.250 nan 0.000 0.503 195 I N 1.228 121.797 120.570 -0.001 0.000 2.614 195 I HA -0.233 3.936 4.170 -0.002 0.000 0.258 195 I C 1.799 177.819 176.117 -0.161 0.000 1.189 195 I CA 1.197 62.450 61.300 -0.080 0.000 1.462 195 I CB -0.119 37.869 38.000 -0.020 0.000 1.092 195 I HN 0.248 nan 8.210 nan 0.000 0.442 196 E N 0.749 120.888 120.200 -0.103 0.000 2.106 196 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 196 E C 1.478 177.955 176.600 -0.206 0.000 0.984 196 E CA 1.097 57.385 56.400 -0.187 0.000 0.806 196 E CB -0.065 29.621 29.700 -0.024 0.000 0.750 196 E HN 0.483 nan 8.360 nan 0.000 0.458 197 D N 0.856 121.173 120.400 -0.139 0.000 2.178 197 D HA -0.119 4.520 4.640 -0.002 0.000 0.201 197 D C 2.019 178.210 176.300 -0.182 0.000 0.980 197 D CA 0.702 54.625 54.000 -0.128 0.000 0.842 197 D CB -0.131 40.620 40.800 -0.081 0.000 0.948 197 D HN 0.176 nan 8.370 nan 0.000 0.472 198 L N 0.241 121.311 121.223 -0.255 0.000 2.141 198 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 198 L C 2.380 179.070 176.870 -0.300 0.000 1.094 198 L CA 0.610 55.236 54.840 -0.356 0.000 0.763 198 L CB -0.165 41.559 42.059 -0.557 0.000 0.908 198 L HN 0.027 nan 8.230 nan 0.000 0.437 199 I N -0.529 119.847 120.570 -0.322 0.000 2.277 199 I HA -0.272 3.897 4.170 -0.002 0.000 0.243 199 I C 2.676 178.653 176.117 -0.232 0.000 1.094 199 I CA 0.978 62.080 61.300 -0.330 0.000 1.393 199 I CB -0.364 37.287 38.000 -0.583 0.000 1.078 199 I HN 0.356 nan 8.210 nan 0.000 0.417 200 Q N 1.772 121.446 119.800 -0.210 0.000 2.248 200 Q HA -0.250 4.089 4.340 -0.002 0.000 0.208 200 Q C 1.143 177.084 176.000 -0.097 0.000 0.984 200 Q CA 1.690 57.416 55.803 -0.128 0.000 0.875 200 Q CB -0.070 28.608 28.738 -0.101 0.000 0.910 200 Q HN 0.580 nan 8.270 nan 0.000 0.433 201 E N -1.091 119.043 120.200 -0.110 0.000 2.437 201 E HA 0.145 4.494 4.350 -0.002 0.000 0.189 201 E C 0.540 177.101 176.600 -0.065 0.000 1.054 201 E CA 0.259 56.612 56.400 -0.077 0.000 0.874 201 E CB 0.438 30.091 29.700 -0.077 0.000 1.011 201 E HN 0.622 nan 8.360 nan 0.000 0.474 202 G N 1.723 110.474 108.800 -0.081 0.000 2.157 202 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 202 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 202 G C -0.105 174.761 174.900 -0.058 0.000 0.979 202 G CA -0.457 44.605 45.100 -0.064 0.000 0.650 202 G HN 0.220 nan 8.290 nan 0.000 0.529 203 N N 0.930 119.581 118.700 -0.081 0.000 2.408 203 N HA 0.203 4.942 4.740 -0.002 0.000 0.257 203 N C -0.209 175.255 175.510 -0.077 0.000 1.064 203 N CA -0.334 52.688 53.050 -0.046 0.000 0.952 203 N CB 0.934 39.376 38.487 -0.075 0.000 1.093 203 N HN 0.238 nan 8.380 nan 0.000 0.490 204 N N 3.646 122.322 118.700 -0.041 0.000 2.819 204 N HA 0.035 4.774 4.740 -0.002 0.000 0.284 204 N C -0.462 175.032 175.510 -0.027 0.000 1.196 204 N CA -0.237 52.780 53.050 -0.055 0.000 1.114 204 N CB -0.170 38.279 38.487 -0.063 0.000 1.437 204 N HN 0.397 nan 8.380 nan 0.000 0.518 205 I N 2.688 123.230 120.570 -0.047 0.000 2.483 205 I HA 0.018 4.187 4.170 -0.002 0.000 0.291 205 I C 1.156 177.316 176.117 0.072 0.000 1.112 205 I CA 0.249 61.549 61.300 -0.001 0.000 1.350 205 I CB 0.562 38.521 38.000 -0.069 0.000 1.419 205 I HN 0.312 nan 8.210 nan 0.000 0.523 206 K N 4.742 125.212 120.400 0.117 0.000 2.373 206 K HA 0.292 4.611 4.320 -0.002 0.000 0.200 206 K C -0.310 176.494 176.600 0.339 0.000 1.054 206 K CA -0.129 56.313 56.287 0.258 0.000 1.065 206 K CB 0.845 33.419 32.500 0.123 0.000 0.886 206 K HN 0.424 nan 8.250 nan 0.000 0.546 207 L N 0.350 121.691 121.223 0.196 0.000 2.464 207 L HA 0.421 4.760 4.340 -0.002 0.000 0.266 207 L C -1.622 175.296 176.870 0.081 0.000 0.965 207 L CA -0.744 54.182 54.840 0.143 0.000 0.833 207 L CB 2.211 44.354 42.059 0.140 0.000 1.296 207 L HN -0.274 nan 8.230 nan 0.000 0.405 208 V N 5.360 125.299 119.914 0.043 0.000 2.531 208 V HA 0.672 4.791 4.120 -0.002 0.000 0.301 208 V C -0.742 175.326 176.094 -0.043 0.000 1.034 208 V CA -0.651 61.655 62.300 0.011 0.000 0.865 208 V CB 2.061 33.902 31.823 0.029 0.000 0.995 208 V HN 0.526 nan 8.190 nan 0.000 0.424 209 V N 6.106 125.950 119.914 -0.116 0.000 2.540 209 V HA 0.568 4.687 4.120 -0.002 0.000 0.302 209 V C -0.783 175.180 176.094 -0.218 0.000 1.035 209 V CA -0.473 61.680 62.300 -0.244 0.000 0.873 209 V CB 1.898 33.375 31.823 -0.578 0.000 0.992 209 V HN 0.707 nan 8.190 nan 0.000 0.428 210 I N 4.096 124.597 120.570 -0.116 0.000 2.437 210 I HA 0.470 4.639 4.170 -0.002 0.000 0.279 210 I C -0.734 175.384 176.117 0.000 0.000 1.028 210 I CA -0.009 61.290 61.300 -0.002 0.000 1.142 210 I CB 1.483 39.556 38.000 0.121 0.000 1.266 210 I HN 0.585 nan 8.210 nan 0.000 0.461 211 D N 4.193 124.588 120.400 -0.009 0.000 2.473 211 D HA 0.358 4.997 4.640 -0.002 0.000 0.253 211 D C -0.740 175.649 176.300 0.148 0.000 1.233 211 D CA -0.193 53.848 54.000 0.069 0.000 0.908 211 D CB 1.435 42.256 40.800 0.036 0.000 1.170 211 D HN 0.304 nan 8.370 nan 0.000 0.558 212 S N 2.975 118.764 115.700 0.149 0.000 2.617 212 S HA 0.285 4.754 4.470 -0.002 0.000 0.283 212 S C 0.921 175.628 174.600 0.178 0.000 1.189 212 S CA -0.737 57.553 58.200 0.151 0.000 1.036 212 S CB 1.074 64.367 63.200 0.155 0.000 1.014 212 S HN 0.499 nan 8.310 nan 0.000 0.522 213 L N 4.049 125.382 121.223 0.183 0.000 2.156 213 L HA 0.123 4.462 4.340 -0.002 0.000 0.208 213 L C 2.097 179.151 176.870 0.307 0.000 1.095 213 L CA 2.575 57.558 54.840 0.238 0.000 0.770 213 L CB -0.694 41.463 42.059 0.164 0.000 0.914 213 L HN 0.975 nan 8.230 nan 0.000 0.439 214 T N -5.348 109.359 114.554 0.254 0.000 2.964 214 T HA 0.052 4.401 4.350 -0.002 0.000 0.249 214 T C 1.896 176.779 174.700 0.303 0.000 1.000 214 T CA 0.484 62.766 62.100 0.302 0.000 0.992 214 T CB -0.556 68.416 68.868 0.173 0.000 1.087 214 T HN 0.378 nan 8.240 nan 0.000 0.489 215 S N 2.978 118.807 115.700 0.215 0.000 2.399 215 S HA -0.303 4.166 4.470 -0.002 0.000 0.235 215 S C 2.257 176.949 174.600 0.154 0.000 1.063 215 S CA 2.415 60.716 58.200 0.169 0.000 1.070 215 S CB -1.931 61.351 63.200 0.137 0.000 0.904 215 S HN 0.846 nan 8.310 nan 0.000 0.456 216 T N -0.461 114.172 114.554 0.133 0.000 2.737 216 T HA -0.005 4.344 4.350 -0.002 0.000 0.265 216 T C 1.530 176.251 174.700 0.035 0.000 1.038 216 T CA 1.161 63.271 62.100 0.016 0.000 1.144 216 T CB -1.077 67.709 68.868 -0.136 0.000 0.866 216 T HN 0.372 nan 8.240 nan 0.000 0.434 217 F N 3.004 123.038 119.950 0.141 0.000 2.126 217 F HA -0.015 4.511 4.527 -0.002 0.000 0.299 217 F C 2.862 178.813 175.800 0.252 0.000 1.096 217 F CA 1.639 59.780 58.000 0.235 0.000 1.255 217 F CB -0.461 38.631 39.000 0.153 0.000 0.997 217 F HN 0.231 nan 8.300 nan 0.000 0.479 218 R N 0.452 121.159 120.500 0.346 0.000 2.092 218 R HA -0.110 4.229 4.340 -0.002 0.000 0.231 218 R C 1.571 177.971 176.300 0.166 0.000 1.119 218 R CA 1.767 58.009 56.100 0.236 0.000 0.970 218 R CB -0.745 29.661 30.300 0.177 0.000 0.864 218 R HN 0.206 nan 8.270 nan 0.000 0.440 219 N N 0.948 119.721 118.700 0.122 0.000 2.331 219 N HA -0.094 4.645 4.740 -0.002 0.000 0.180 219 N C 1.138 176.647 175.510 -0.002 0.000 1.019 219 N CA 1.278 54.362 53.050 0.057 0.000 0.881 219 N CB 0.107 38.619 38.487 0.042 0.000 0.972 219 N HN 0.549 nan 8.380 nan 0.000 0.435 220 E N -0.572 119.609 120.200 -0.030 0.000 2.190 220 E HA -0.014 4.335 4.350 -0.002 0.000 0.191 220 E C -0.057 176.271 176.600 -0.454 0.000 0.978 220 E CA 0.544 56.785 56.400 -0.265 0.000 0.839 220 E CB 0.107 29.576 29.700 -0.384 0.000 0.787 220 E HN 0.367 nan 8.360 nan 0.000 0.473 221 Y N 1.263 121.603 120.300 0.067 0.000 2.696 221 Y HA 0.100 4.649 4.550 -0.002 0.000 0.378 221 Y C 1.553 177.492 175.900 0.065 0.000 1.012 221 Y CA -0.375 57.768 58.100 0.071 0.000 1.396 221 Y CB -0.039 38.482 38.460 0.103 0.000 1.415 221 Y HN 0.055 nan 8.280 nan 0.000 0.569 222 T N -2.332 112.281 114.554 0.098 0.000 2.569 222 T HA -0.140 4.209 4.350 -0.002 0.000 0.263 222 T C 1.560 176.312 174.700 0.086 0.000 1.074 222 T CA 0.855 63.005 62.100 0.084 0.000 1.176 222 T CB -0.838 68.055 68.868 0.042 0.000 0.863 222 T HN 0.529 nan 8.240 nan 0.000 0.410 223 G N 1.705 110.548 108.800 0.070 0.000 2.195 223 G HA2 0.172 4.131 3.960 -0.002 0.000 0.264 223 G HA3 0.172 4.131 3.960 -0.002 0.000 0.264 223 G C 0.479 175.429 174.900 0.084 0.000 1.148 223 G CA -0.594 44.545 45.100 0.066 0.000 1.023 223 G HN 0.568 nan 8.290 nan 0.000 0.429 224 R N 2.263 122.806 120.500 0.071 0.000 2.400 224 R HA -0.014 4.325 4.340 -0.002 0.000 0.207 224 R C 1.848 178.186 176.300 0.063 0.000 1.192 224 R CA 0.488 56.629 56.100 0.070 0.000 1.181 224 R CB 0.204 30.536 30.300 0.054 0.000 0.947 224 R HN 0.512 nan 8.270 nan 0.000 0.479 225 G N 0.211 109.051 108.800 0.067 0.000 3.277 225 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.243 225 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.243 225 G C 0.884 175.828 174.900 0.074 0.000 1.107 225 G CA -0.246 44.890 45.100 0.059 0.000 0.771 225 G HN 0.167 nan 8.290 nan 0.000 0.544 226 K N 0.132 120.593 120.400 0.101 0.000 2.520 226 K HA 0.247 4.566 4.320 -0.002 0.000 0.206 226 K C 1.659 178.331 176.600 0.120 0.000 1.122 226 K CA -0.282 56.089 56.287 0.140 0.000 1.045 226 K CB 0.208 32.842 32.500 0.223 0.000 0.932 226 K HN 0.067 nan 8.250 nan 0.000 0.571 227 L N 1.091 122.364 121.223 0.084 0.000 2.081 227 L HA -0.095 4.244 4.340 -0.002 0.000 0.212 227 L C 1.949 178.820 176.870 0.000 0.000 1.080 227 L CA 2.367 57.236 54.840 0.048 0.000 0.754 227 L CB -0.517 41.568 42.059 0.044 0.000 0.893 227 L HN 0.236 nan 8.230 nan 0.000 0.433 228 A N -1.032 121.794 122.820 0.010 0.000 1.898 228 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 228 A C 2.284 179.841 177.584 -0.046 0.000 1.181 228 A CA 1.521 53.555 52.037 -0.005 0.000 0.620 228 A CB -0.665 18.344 19.000 0.014 0.000 0.819 228 A HN 0.529 nan 8.150 nan 0.000 0.442 229 E N 0.054 120.223 120.200 -0.050 0.000 2.038 229 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 229 E C 2.238 178.629 176.600 -0.348 0.000 1.000 229 E CA 1.316 57.648 56.400 -0.114 0.000 0.803 229 E CB -0.305 29.399 29.700 0.007 0.000 0.750 229 E HN 0.614 nan 8.360 nan 0.000 0.448 230 R N 0.081 120.278 120.500 -0.505 0.000 2.082 230 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 230 R C 2.458 178.593 176.300 -0.275 0.000 1.136 230 R CA 1.765 57.517 56.100 -0.581 0.000 0.935 230 R CB -0.136 30.005 30.300 -0.265 0.000 0.842 230 R HN 0.143 nan 8.270 nan 0.000 0.430 231 Q N 0.361 120.063 119.800 -0.165 0.000 2.133 231 Q HA -0.289 4.050 4.340 -0.002 0.000 0.208 231 Q C 2.017 177.953 176.000 -0.106 0.000 0.991 231 Q CA 1.778 57.512 55.803 -0.115 0.000 0.867 231 Q CB -0.329 28.382 28.738 -0.045 0.000 0.911 231 Q HN 0.532 nan 8.270 nan 0.000 0.417 232 Q N 0.873 120.617 119.800 -0.093 0.000 1.993 232 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 232 Q C 2.059 178.033 176.000 -0.042 0.000 0.984 232 Q CA 1.537 57.307 55.803 -0.054 0.000 0.837 232 Q CB -0.065 28.650 28.738 -0.038 0.000 0.902 232 Q HN 0.245 nan 8.270 nan 0.000 0.423 233 K N -0.061 120.311 120.400 -0.047 0.000 2.032 233 K HA -0.179 4.140 4.320 -0.002 0.000 0.209 233 K C 2.256 178.880 176.600 0.041 0.000 1.048 233 K CA 1.200 57.528 56.287 0.068 0.000 0.927 233 K CB -0.202 32.406 32.500 0.181 0.000 0.712 233 K HN 0.164 nan 8.250 nan 0.000 0.441 234 L N 0.586 121.674 121.223 -0.225 0.000 2.083 234 L HA -0.064 4.275 4.340 -0.002 0.000 0.209 234 L C 2.058 178.829 176.870 -0.164 0.000 1.083 234 L CA 2.107 56.652 54.840 -0.491 0.000 0.752 234 L CB -0.992 40.672 42.059 -0.659 0.000 0.899 234 L HN 0.295 nan 8.230 nan 0.000 0.433 235 G N -1.050 107.693 108.800 -0.094 0.000 2.408 235 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 235 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 235 G C 1.709 176.607 174.900 -0.004 0.000 1.150 235 G CA 0.497 45.573 45.100 -0.041 0.000 0.776 235 G HN 0.378 nan 8.290 nan 0.000 0.542 236 R N -0.656 119.862 120.500 0.030 0.000 2.075 236 R HA -0.025 4.314 4.340 -0.002 0.000 0.232 236 R C 2.228 178.591 176.300 0.106 0.000 1.126 236 R CA 1.054 57.190 56.100 0.061 0.000 0.963 236 R CB -0.767 29.580 30.300 0.078 0.000 0.858 236 R HN 0.541 nan 8.270 nan 0.000 0.435 237 H N 0.602 119.690 119.070 0.029 0.000 2.319 237 H HA -0.089 4.466 4.556 -0.002 0.000 0.299 237 H C 1.966 177.308 175.328 0.024 0.000 1.092 237 H CA 1.468 57.552 56.048 0.061 0.000 1.302 237 H CB 0.267 30.097 29.762 0.113 0.000 1.373 237 H HN 0.038 nan 8.280 nan 0.000 0.497 238 M N 0.502 120.040 119.600 -0.105 0.000 2.159 238 M HA -0.096 4.383 4.480 -0.002 0.000 0.263 238 M C 2.744 178.979 176.300 -0.108 0.000 1.063 238 M CA 1.177 56.379 55.300 -0.163 0.000 1.110 238 M CB -1.238 31.302 32.600 -0.099 0.000 1.374 238 M HN 0.376 nan 8.290 nan 0.000 0.411 239 A N -0.121 122.666 122.820 -0.055 0.000 1.933 239 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 239 A C 2.360 179.919 177.584 -0.041 0.000 1.175 239 A CA 2.157 54.170 52.037 -0.040 0.000 0.628 239 A CB -1.077 17.912 19.000 -0.019 0.000 0.814 239 A HN 0.470 nan 8.150 nan 0.000 0.444 240 T N 0.450 114.988 114.554 -0.026 0.000 2.777 240 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 240 T C 1.767 176.446 174.700 -0.035 0.000 1.040 240 T CA 1.398 63.494 62.100 -0.006 0.000 1.141 240 T CB -0.342 68.559 68.868 0.055 0.000 0.868 240 T HN 0.377 nan 8.240 nan 0.000 0.444 241 L N 0.637 121.799 121.223 -0.102 0.000 2.141 241 L HA -0.062 4.277 4.340 -0.002 0.000 0.209 241 L C 2.344 179.173 176.870 -0.067 0.000 1.094 241 L CA 1.216 55.995 54.840 -0.102 0.000 0.763 241 L CB -0.558 41.385 42.059 -0.194 0.000 0.908 241 L HN 0.295 nan 8.230 nan 0.000 0.437 242 N N -0.149 118.507 118.700 -0.073 0.000 2.171 242 N HA -0.179 4.560 4.740 -0.002 0.000 0.184 242 N C 1.850 177.317 175.510 -0.071 0.000 1.021 242 N CA 0.832 53.844 53.050 -0.064 0.000 0.854 242 N CB 0.071 38.521 38.487 -0.063 0.000 0.994 242 N HN 0.168 nan 8.380 nan 0.000 0.426 243 K N 0.462 120.816 120.400 -0.076 0.000 2.097 243 K HA -0.087 4.232 4.320 -0.002 0.000 0.205 243 K C 1.847 178.345 176.600 -0.169 0.000 1.050 243 K CA 0.628 56.848 56.287 -0.112 0.000 0.938 243 K CB -0.050 32.394 32.500 -0.093 0.000 0.718 243 K HN 0.053 nan 8.250 nan 0.000 0.442 244 L N 1.011 122.178 121.223 -0.094 0.000 2.017 244 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 244 L C 2.173 179.027 176.870 -0.028 0.000 1.073 244 L CA 2.148 56.971 54.840 -0.028 0.000 0.745 244 L CB -0.818 41.299 42.059 0.098 0.000 0.894 244 L HN 0.193 nan 8.230 nan 0.000 0.432 245 A N -0.968 121.839 122.820 -0.021 0.000 1.933 245 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 245 A C 1.944 179.501 177.584 -0.045 0.000 1.175 245 A CA 1.906 53.937 52.037 -0.011 0.000 0.628 245 A CB -0.731 18.251 19.000 -0.029 0.000 0.814 245 A HN 0.556 nan 8.150 nan 0.000 0.444 246 D N -0.177 120.163 120.400 -0.100 0.000 2.084 246 D HA -0.067 4.572 4.640 -0.002 0.000 0.199 246 D C 1.843 178.045 176.300 -0.163 0.000 0.981 246 D CA 0.954 54.888 54.000 -0.109 0.000 0.841 246 D CB -0.548 40.185 40.800 -0.112 0.000 0.997 246 D HN 0.234 nan 8.370 nan 0.000 0.454 247 L N -0.094 120.924 121.223 -0.343 0.000 2.042 247 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 247 L C 1.716 178.335 176.870 -0.419 0.000 1.076 247 L CA 1.470 55.999 54.840 -0.518 0.000 0.749 247 L CB -0.729 40.756 42.059 -0.957 0.000 0.893 247 L HN 0.060 nan 8.230 nan 0.000 0.432 248 F N -1.452 118.513 119.950 0.025 0.000 2.668 248 F HA 0.233 4.759 4.527 -0.002 0.000 0.297 248 F C 0.952 176.804 175.800 0.086 0.000 1.124 248 F CA -0.687 57.336 58.000 0.039 0.000 1.353 248 F CB -0.537 38.477 39.000 0.023 0.000 0.992 248 F HN 0.031 nan 8.300 nan 0.000 0.524 249 N N 1.989 120.797 118.700 0.180 0.000 2.718 249 N HA -0.245 4.494 4.740 -0.002 0.000 0.268 249 N C -0.523 175.202 175.510 0.358 0.000 0.965 249 N CA 0.677 53.854 53.050 0.211 0.000 0.817 249 N CB -0.965 37.672 38.487 0.251 0.000 0.914 249 N HN 0.490 nan 8.380 nan 0.000 0.558 250 C N -1.662 117.778 119.300 0.234 0.000 2.719 250 C HA 0.866 5.325 4.460 -0.002 0.000 0.327 250 C C 0.838 175.824 174.990 -0.006 0.000 1.238 250 C CA -0.956 58.220 59.018 0.264 0.000 1.727 250 C CB 1.126 29.030 27.740 0.273 0.000 2.256 250 C HN 0.424 nan 8.230 nan 0.000 0.489 251 V N 1.577 121.435 119.914 -0.094 0.000 2.509 251 V HA 0.764 4.883 4.120 -0.002 0.000 0.284 251 V C -0.361 175.701 176.094 -0.052 0.000 1.047 251 V CA 0.007 62.199 62.300 -0.180 0.000 0.952 251 V CB 1.013 32.646 31.823 -0.317 0.000 0.988 251 V HN 0.883 nan 8.190 nan 0.000 0.469 252 V N 6.973 126.858 119.914 -0.048 0.000 2.435 252 V HA 0.552 4.671 4.120 -0.002 0.000 0.290 252 V C 0.045 176.130 176.094 -0.015 0.000 1.030 252 V CA -0.483 61.804 62.300 -0.021 0.000 0.881 252 V CB 1.319 33.129 31.823 -0.021 0.000 0.983 252 V HN 0.864 nan 8.190 nan 0.000 0.445 253 L N 5.586 126.805 121.223 -0.007 0.000 2.381 253 L HA 0.880 5.219 4.340 -0.002 0.000 0.268 253 L C -0.728 176.158 176.870 0.027 0.000 0.997 253 L CA -0.955 53.906 54.840 0.035 0.000 0.818 253 L CB 2.216 44.301 42.059 0.044 0.000 1.310 253 L HN 0.585 nan 8.230 nan 0.000 0.416 254 V N -1.178 118.783 119.914 0.078 0.000 2.971 254 V HA 0.803 4.922 4.120 -0.002 0.000 0.309 254 V C -0.291 175.882 176.094 0.132 0.000 1.130 254 V CA -0.477 61.866 62.300 0.072 0.000 0.964 254 V CB 1.837 33.688 31.823 0.047 0.000 1.029 254 V HN 0.836 nan 8.190 nan 0.000 0.427 255 T N 0.727 115.354 114.554 0.121 0.000 2.925 255 T HA 0.747 5.096 4.350 -0.002 0.000 0.285 255 T C -0.533 174.245 174.700 0.130 0.000 1.021 255 T CA -0.525 61.667 62.100 0.152 0.000 1.042 255 T CB 1.804 70.756 68.868 0.140 0.000 1.037 255 T HN 1.016 nan 8.240 nan 0.000 0.481 256 N N 0.214 118.992 118.700 0.130 0.000 2.416 256 N HA 0.331 5.070 4.740 -0.002 0.000 0.276 256 N C -1.233 174.358 175.510 0.134 0.000 1.261 256 N CA -0.619 52.499 53.050 0.113 0.000 0.790 256 N CB 2.485 41.010 38.487 0.064 0.000 1.554 256 N HN 0.804 nan 8.380 nan 0.000 0.481 257 Q N -0.282 119.601 119.800 0.139 0.000 2.194 257 Q HA 0.664 5.004 4.340 -0.002 0.000 0.245 257 Q C -0.423 175.681 176.000 0.173 0.000 0.993 257 Q CA -1.130 54.769 55.803 0.160 0.000 0.930 257 Q CB 1.801 30.630 28.738 0.153 0.000 1.238 257 Q HN 0.467 nan 8.270 nan 0.000 0.486 258 V N -2.494 117.536 119.914 0.194 0.000 2.914 258 V HA 0.734 4.853 4.120 -0.002 0.000 0.314 258 V C -0.659 175.529 176.094 0.158 0.000 1.084 258 V CA -0.684 61.744 62.300 0.213 0.000 0.963 258 V CB 2.020 34.008 31.823 0.275 0.000 1.025 258 V HN 0.699 nan 8.190 nan 0.000 0.432 259 S N 1.680 117.463 115.700 0.138 0.000 2.593 259 S HA 0.761 5.230 4.470 -0.002 0.000 0.297 259 S C 1.286 175.934 174.600 0.081 0.000 1.112 259 S CA -0.033 58.227 58.200 0.102 0.000 1.043 259 S CB 1.678 64.930 63.200 0.087 0.000 1.054 259 S HN 1.472 nan 8.310 nan 0.000 0.516 260 A N 2.014 124.873 122.820 0.065 0.000 1.873 260 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 260 A C 1.033 178.638 177.584 0.036 0.000 1.193 260 A CA 1.471 53.536 52.037 0.046 0.000 0.629 260 A CB -0.723 18.301 19.000 0.040 0.000 0.826 260 A HN 0.652 nan 8.150 nan 0.000 0.447 261 K N 0.914 121.337 120.400 0.038 0.000 2.427 261 K HA -0.026 4.293 4.320 -0.002 0.000 0.262 261 K C -2.445 174.172 176.600 0.029 0.000 1.094 261 K CA -0.416 55.890 56.287 0.031 0.000 1.184 261 K CB -0.242 32.280 32.500 0.036 0.000 0.796 261 K HN 0.224 nan 8.250 nan 0.000 0.491 262 P HA 0.021 nan 4.420 nan 0.000 0.273 262 P C -1.031 176.277 177.300 0.013 0.000 1.252 262 P CA 0.253 63.352 63.100 -0.002 0.000 0.809 262 P CB 0.417 32.105 31.700 -0.020 0.000 1.017 263 D N -1.937 118.460 120.400 -0.005 0.000 3.140 263 D HA 0.188 4.827 4.640 -0.002 0.000 0.161 263 D C -1.262 175.008 176.300 -0.050 0.000 1.157 263 D CA -0.161 53.838 54.000 -0.001 0.000 1.640 263 D CB -0.871 40.035 40.800 0.176 0.000 1.055 263 D HN 0.307 nan 8.370 nan 0.000 0.776 264 A N 1.783 124.509 122.820 -0.157 0.000 2.438 264 A HA 0.422 4.741 4.320 -0.002 0.000 0.280 264 A C 0.387 177.803 177.584 -0.279 0.000 1.160 264 A CA 0.302 52.252 52.037 -0.145 0.000 0.821 264 A CB -0.292 18.633 19.000 -0.125 0.000 1.101 264 A HN 0.402 nan 8.150 nan 0.000 0.515 265 F N 1.817 121.762 119.950 -0.009 0.000 2.682 265 F HA 0.427 4.953 4.527 -0.001 0.000 0.308 265 F C 0.337 176.243 175.800 0.178 0.000 1.093 265 F CA 0.208 58.237 58.000 0.049 0.000 1.244 265 F CB 0.243 39.238 39.000 -0.009 0.000 1.052 265 F HN 0.697 nan 8.300 nan 0.000 0.573 266 F N -1.430 118.554 119.950 0.056 0.000 4.162 266 F HA 0.215 4.741 4.527 -0.002 0.000 0.266 266 F C 1.756 177.548 175.800 -0.014 0.000 0.735 266 F CA 0.053 58.064 58.000 0.019 0.000 0.776 266 F CB -0.600 38.421 39.000 0.035 0.000 2.431 266 F HN -0.291 nan 8.300 nan 0.000 0.321 267 G N 2.125 110.795 108.800 -0.216 0.000 2.480 267 G HA2 0.003 3.962 3.960 -0.002 0.000 0.216 267 G HA3 0.003 3.962 3.960 -0.002 0.000 0.216 267 G C 1.022 175.860 174.900 -0.103 0.000 1.200 267 G CA 1.631 46.589 45.100 -0.238 0.000 0.782 267 G HN 0.595 nan 8.290 nan 0.000 0.554 268 M N -1.211 118.365 119.600 -0.040 0.000 7.319 268 M HA -0.367 4.112 4.480 -0.002 0.000 0.170 268 M C 1.806 178.042 176.300 -0.106 0.000 0.480 268 M CA 2.633 57.875 55.300 -0.098 0.000 1.311 268 M CB -1.498 31.084 32.600 -0.030 0.000 0.421 268 M HN 1.689 nan 8.290 nan 0.000 0.514 269 A N -2.154 120.613 122.820 -0.089 0.000 3.572 269 A HA -0.081 4.238 4.320 -0.002 0.000 0.210 269 A C 0.173 177.728 177.584 -0.048 0.000 0.870 269 A CA 1.380 53.380 52.037 -0.061 0.000 2.020 269 A CB -0.969 17.998 19.000 -0.055 0.000 0.680 269 A HN 0.696 nan 8.150 nan 0.000 0.669 270 E N -0.061 120.081 120.200 -0.098 0.000 2.334 270 E HA 0.725 5.074 4.350 -0.002 0.000 0.256 270 E C -0.114 176.482 176.600 -0.006 0.000 0.958 270 E CA 0.040 56.409 56.400 -0.052 0.000 0.821 270 E CB 0.747 30.407 29.700 -0.067 0.000 1.269 270 E HN 0.690 nan 8.360 nan 0.000 0.413 271 Q N -0.460 119.449 119.800 0.182 0.000 2.403 271 Q HA 0.667 5.006 4.340 -0.002 0.000 0.267 271 Q C -1.490 174.743 176.000 0.389 0.000 0.991 271 Q CA -1.168 54.885 55.803 0.416 0.000 0.906 271 Q CB 1.281 30.182 28.738 0.271 0.000 1.422 271 Q HN 0.575 nan 8.270 nan 0.000 0.400 272 A N 3.670 126.713 122.820 0.371 0.000 2.531 272 A HA 0.377 4.696 4.320 -0.002 0.000 0.236 272 A C 0.595 178.245 177.584 0.111 0.000 1.062 272 A CA -0.259 51.857 52.037 0.131 0.000 0.760 272 A CB -0.211 18.747 19.000 -0.070 0.000 0.995 272 A HN 0.734 nan 8.150 nan 0.000 0.501 273 I N -0.994 119.633 120.570 0.096 0.000 3.276 273 I HA 0.721 4.890 4.170 -0.002 0.000 0.306 273 I C 1.100 177.239 176.117 0.037 0.000 1.060 273 I CA 0.015 61.359 61.300 0.073 0.000 1.133 273 I CB 0.657 38.712 38.000 0.092 0.000 1.473 273 I HN 1.208 nan 8.210 nan 0.000 0.649 274 G N 0.451 109.261 108.800 0.017 0.000 2.195 274 G HA2 0.060 4.019 3.960 -0.002 0.000 0.224 274 G HA3 0.060 4.019 3.960 -0.002 0.000 0.224 274 G C 0.814 175.682 174.900 -0.053 0.000 0.990 274 G CA 0.073 45.158 45.100 -0.024 0.000 0.639 274 G HN 2.098 nan 8.290 nan 0.000 0.514 275 G N -0.271 108.491 108.800 -0.063 0.000 2.578 275 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.275 275 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.275 275 G C 0.529 175.349 174.900 -0.133 0.000 1.271 275 G CA 1.135 46.148 45.100 -0.146 0.000 0.941 275 G HN 1.167 nan 8.290 nan 0.000 0.564 276 H N -1.008 118.039 119.070 -0.039 0.000 2.357 276 H HA 0.020 4.575 4.556 -0.002 0.000 0.301 276 H C 2.740 178.022 175.328 -0.077 0.000 1.082 276 H CA 1.310 57.299 56.048 -0.099 0.000 1.342 276 H CB -0.016 29.732 29.762 -0.023 0.000 1.389 276 H HN 0.329 nan 8.280 nan 0.000 0.511 277 I N 0.293 120.933 120.570 0.116 0.000 2.194 277 I HA -0.260 3.909 4.170 -0.002 0.000 0.246 277 I C 1.981 178.108 176.117 0.018 0.000 1.093 277 I CA 1.017 62.362 61.300 0.076 0.000 1.355 277 I CB -0.110 37.892 38.000 0.004 0.000 1.046 277 I HN 0.058 nan 8.210 nan 0.000 0.413 278 V N 0.385 120.282 119.914 -0.029 0.000 2.379 278 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 278 V C 2.529 178.589 176.094 -0.058 0.000 1.044 278 V CA 1.758 64.028 62.300 -0.051 0.000 1.036 278 V CB -1.585 30.204 31.823 -0.056 0.000 0.664 278 V HN 0.569 nan 8.190 nan 0.000 0.453 279 G N -0.638 108.118 108.800 -0.074 0.000 2.459 279 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 279 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 279 G C 1.427 176.251 174.900 -0.126 0.000 1.183 279 G CA 1.077 46.104 45.100 -0.120 0.000 0.776 279 G HN 0.556 nan 8.290 nan 0.000 0.552 280 H N 0.700 119.763 119.070 -0.011 0.000 2.357 280 H HA 0.067 4.622 4.556 -0.002 0.000 0.301 280 H C 2.924 178.212 175.328 -0.067 0.000 1.082 280 H CA 1.232 57.257 56.048 -0.040 0.000 1.342 280 H CB -0.514 29.231 29.762 -0.029 0.000 1.389 280 H HN 0.396 nan 8.280 nan 0.000 0.511 281 A N 1.345 124.200 122.820 0.058 0.000 1.929 281 A HA 0.158 4.477 4.320 -0.002 0.000 0.216 281 A C 1.602 179.156 177.584 -0.049 0.000 1.176 281 A CA 0.686 52.717 52.037 -0.010 0.000 0.628 281 A CB -0.526 18.458 19.000 -0.027 0.000 0.816 281 A HN 0.350 nan 8.150 nan 0.000 0.444 282 A N -0.151 122.627 122.820 -0.070 0.000 2.454 282 A HA 0.430 4.749 4.320 -0.002 0.000 0.260 282 A C 1.219 178.727 177.584 -0.127 0.000 1.106 282 A CA 0.453 52.435 52.037 -0.092 0.000 0.780 282 A CB 0.006 18.934 19.000 -0.120 0.000 1.044 282 A HN 0.341 nan 8.150 nan 0.000 0.498 283 T N 1.877 116.373 114.554 -0.096 0.000 2.896 283 T HA 0.113 4.462 4.350 -0.002 0.000 0.263 283 T C -0.174 174.259 174.700 -0.445 0.000 1.050 283 T CA 1.294 63.266 62.100 -0.212 0.000 1.140 283 T CB -0.257 68.563 68.868 -0.079 0.000 0.877 283 T HN 0.472 nan 8.240 nan 0.000 0.457 284 F N 1.290 121.115 119.950 -0.208 0.000 2.518 284 F HA 0.519 5.045 4.527 -0.001 0.000 0.323 284 F C 0.100 175.646 175.800 -0.424 0.000 1.129 284 F CA -1.210 56.603 58.000 -0.311 0.000 0.920 284 F CB 1.549 40.429 39.000 -0.200 0.000 1.160 284 F HN -0.367 nan 8.300 nan 0.000 0.440 285 R N 3.407 123.588 120.500 -0.531 0.000 2.393 285 R HA 0.606 4.945 4.340 -0.002 0.000 0.315 285 R C -1.571 174.229 176.300 -0.833 0.000 0.952 285 R CA -0.665 55.006 56.100 -0.715 0.000 0.842 285 R CB 1.666 31.310 30.300 -1.092 0.000 1.163 285 R HN 0.449 nan 8.270 nan 0.000 0.450 286 F N 1.604 121.308 119.950 -0.409 0.000 2.523 286 F HA 0.503 5.029 4.527 -0.002 0.000 0.329 286 F C -0.262 175.558 175.800 0.034 0.000 1.061 286 F CA -0.795 57.133 58.000 -0.121 0.000 0.967 286 F CB 1.375 40.232 39.000 -0.238 0.000 1.218 286 F HN 0.283 nan 8.300 nan 0.000 0.480 287 F N 1.974 122.179 119.950 0.426 0.000 2.496 287 F HA 0.474 5.000 4.527 -0.002 0.000 0.341 287 F C -0.539 175.406 175.800 0.243 0.000 1.134 287 F CA -1.364 56.767 58.000 0.219 0.000 0.968 287 F CB 1.484 40.463 39.000 -0.035 0.000 1.205 287 F HN 0.182 nan 8.300 nan 0.000 0.436 288 V N 3.419 123.612 119.914 0.466 0.000 2.407 288 V HA 0.706 4.825 4.120 -0.002 0.000 0.278 288 V C -0.140 176.076 176.094 0.203 0.000 1.037 288 V CA -0.641 61.862 62.300 0.338 0.000 0.900 288 V CB 1.219 33.236 31.823 0.324 0.000 0.983 288 V HN 0.713 nan 8.190 nan 0.000 0.459 289 R N 3.150 123.721 120.500 0.117 0.000 2.873 289 R HA 0.653 4.992 4.340 -0.002 0.000 0.264 289 R C -0.879 175.387 176.300 -0.056 0.000 1.026 289 R CA -1.020 55.092 56.100 0.020 0.000 1.002 289 R CB 2.268 32.577 30.300 0.015 0.000 1.174 289 R HN 0.693 nan 8.270 nan 0.000 0.488 290 K N 0.279 120.624 120.400 -0.092 0.000 2.206 290 K HA 0.390 4.709 4.320 -0.002 0.000 0.264 290 K C -0.076 176.462 176.600 -0.104 0.000 0.967 290 K CA -0.480 55.730 56.287 -0.128 0.000 0.844 290 K CB 2.106 34.513 32.500 -0.154 0.000 1.099 290 K HN 0.730 nan 8.250 nan 0.000 0.441 291 G N 1.560 110.289 108.800 -0.119 0.000 2.857 291 G HA2 0.222 4.181 3.960 -0.002 0.000 0.217 291 G HA3 0.222 4.181 3.960 -0.002 0.000 0.217 291 G C -0.659 174.194 174.900 -0.078 0.000 1.357 291 G CA -0.530 44.517 45.100 -0.088 0.000 1.033 291 G HN 0.283 nan 8.290 nan 0.000 0.571 292 K N 0.840 121.203 120.400 -0.062 0.000 2.416 292 K HA 0.356 4.675 4.320 -0.002 0.000 0.283 292 K C 1.170 177.736 176.600 -0.057 0.000 1.037 292 K CA 0.930 57.187 56.287 -0.049 0.000 0.995 292 K CB 0.441 32.920 32.500 -0.036 0.000 0.938 292 K HN 1.023 nan 8.250 nan 0.000 0.475 293 G N 4.366 113.138 108.800 -0.048 0.000 2.629 293 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.313 293 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.313 293 G C 0.353 175.214 174.900 -0.066 0.000 1.217 293 G CA 0.726 45.798 45.100 -0.047 0.000 0.994 293 G HN 0.726 nan 8.290 nan 0.000 0.549 294 D N 1.229 121.587 120.400 -0.069 0.000 2.328 294 D HA 0.220 4.859 4.640 -0.002 0.000 0.226 294 D C 0.808 177.022 176.300 -0.142 0.000 1.066 294 D CA 0.338 54.286 54.000 -0.088 0.000 0.861 294 D CB 0.171 40.933 40.800 -0.063 0.000 0.912 294 D HN 0.330 nan 8.370 nan 0.000 0.521 295 K N 1.193 121.505 120.400 -0.147 0.000 2.326 295 K HA 0.310 4.629 4.320 -0.002 0.000 0.275 295 K C 0.398 176.813 176.600 -0.307 0.000 1.018 295 K CA -0.224 55.939 56.287 -0.207 0.000 0.962 295 K CB 1.031 33.449 32.500 -0.137 0.000 0.953 295 K HN 0.078 nan 8.250 nan 0.000 0.475 296 R N 0.749 120.926 120.500 -0.538 0.000 2.808 296 R HA 0.532 4.871 4.340 -0.002 0.000 0.272 296 R C -1.018 174.947 176.300 -0.560 0.000 0.995 296 R CA -1.011 54.693 56.100 -0.659 0.000 0.917 296 R CB 1.719 31.330 30.300 -1.148 0.000 1.217 296 R HN 0.242 nan 8.270 nan 0.000 0.471 297 V N 0.914 120.698 119.914 -0.217 0.000 2.525 297 V HA 0.578 4.697 4.120 -0.002 0.000 0.299 297 V C -0.418 175.816 176.094 0.233 0.000 1.034 297 V CA -1.042 61.276 62.300 0.029 0.000 0.863 297 V CB 1.730 33.574 31.823 0.035 0.000 0.999 297 V HN 0.866 nan 8.190 nan 0.000 0.423 298 A N 3.965 127.038 122.820 0.422 0.000 2.253 298 A HA 0.765 5.084 4.320 -0.002 0.000 0.316 298 A C -0.271 177.606 177.584 0.487 0.000 1.327 298 A CA -0.591 51.750 52.037 0.507 0.000 0.917 298 A CB 0.768 20.057 19.000 0.482 0.000 1.162 298 A HN 0.680 nan 8.150 nan 0.000 0.535 299 K N 3.078 123.751 120.400 0.456 0.000 2.292 299 K HA 0.412 4.732 4.320 -0.002 0.000 0.270 299 K C -0.917 175.831 176.600 0.246 0.000 1.062 299 K CA -0.547 55.930 56.287 0.316 0.000 0.916 299 K CB 0.430 33.072 32.500 0.236 0.000 1.166 299 K HN 0.566 nan 8.250 nan 0.000 0.458 300 L N 6.545 127.764 121.223 -0.006 0.000 2.369 300 L HA 0.197 4.536 4.340 -0.002 0.000 0.279 300 L C -0.279 176.471 176.870 -0.200 0.000 1.108 300 L CA 0.452 54.973 54.840 -0.532 0.000 0.852 300 L CB -0.014 41.705 42.059 -0.566 0.000 1.169 300 L HN 0.778 nan 8.230 nan 0.000 0.452 301 Y N 1.149 121.234 120.300 -0.357 0.000 2.453 301 Y HA 0.554 5.103 4.550 -0.002 0.000 0.247 301 Y C -0.319 175.450 175.900 -0.219 0.000 1.124 301 Y CA -0.949 57.008 58.100 -0.239 0.000 1.243 301 Y CB 0.160 38.440 38.460 -0.301 0.000 1.213 301 Y HN 0.562 nan 8.280 nan 0.000 0.523 302 D N 0.631 120.656 120.400 -0.624 0.000 2.977 302 D HA 0.526 5.165 4.640 -0.002 0.000 0.220 302 D C -1.293 174.717 176.300 -0.483 0.000 1.267 302 D CA -0.055 53.651 54.000 -0.489 0.000 0.884 302 D CB 1.972 42.437 40.800 -0.559 0.000 1.667 302 D HN 0.255 nan 8.370 nan 0.000 0.536 303 S N 2.287 117.749 115.700 -0.397 0.000 2.597 303 S HA 0.533 5.002 4.470 -0.002 0.000 0.274 303 S C -2.398 171.990 174.600 -0.353 0.000 1.132 303 S CA -0.858 57.027 58.200 -0.524 0.000 0.835 303 S CB 1.645 64.553 63.200 -0.486 0.000 1.092 303 S HN 0.277 nan 8.310 nan 0.000 0.457 304 P HA 0.016 nan 4.420 nan 0.000 0.220 304 P C 0.702 178.012 177.300 0.018 0.000 1.152 304 P CA 1.366 64.393 63.100 -0.122 0.000 0.812 304 P CB -0.257 31.369 31.700 -0.124 0.000 0.792 305 H N -2.681 116.298 119.070 -0.151 0.000 3.360 305 H HA 0.358 4.913 4.556 -0.002 0.000 0.262 305 H C 0.429 175.730 175.328 -0.044 0.000 1.149 305 H CA -0.390 55.614 56.048 -0.074 0.000 1.181 305 H CB -0.401 29.336 29.762 -0.042 0.000 1.564 305 H HN 0.069 nan 8.280 nan 0.000 0.565 306 L N 3.402 124.323 121.223 -0.504 0.000 2.344 306 L HA 0.479 4.818 4.340 -0.002 0.000 0.272 306 L C -2.103 174.655 176.870 -0.187 0.000 1.035 306 L CA -2.080 52.551 54.840 -0.348 0.000 0.807 306 L CB 1.639 43.484 42.059 -0.356 0.000 1.237 306 L HN -0.012 nan 8.230 nan 0.000 0.442 307 P HA 0.160 nan 4.420 nan 0.000 0.279 307 P C -1.343 175.911 177.300 -0.078 0.000 1.252 307 P CA -0.614 62.439 63.100 -0.077 0.000 0.811 307 P CB 0.816 32.487 31.700 -0.049 0.000 1.035 308 D N 0.113 120.481 120.400 -0.053 0.000 2.424 308 D HA 0.428 5.067 4.640 -0.002 0.000 0.244 308 D C 0.076 176.358 176.300 -0.030 0.000 1.134 308 D CA 0.712 54.686 54.000 -0.043 0.000 0.881 308 D CB 0.433 41.237 40.800 0.007 0.000 1.191 308 D HN 0.499 nan 8.370 nan 0.000 0.445 309 A N 2.253 125.061 122.820 -0.020 0.000 2.604 309 A HA 0.487 4.806 4.320 -0.002 0.000 0.295 309 A C -0.760 176.859 177.584 0.059 0.000 1.067 309 A CA -0.806 51.236 52.037 0.009 0.000 0.683 309 A CB 1.491 20.499 19.000 0.013 0.000 1.281 309 A HN 0.435 nan 8.150 nan 0.000 0.407 310 E N -0.024 120.214 120.200 0.064 0.000 2.202 310 E HA 0.650 4.999 4.350 -0.002 0.000 0.272 310 E C -0.447 176.234 176.600 0.135 0.000 0.951 310 E CA -0.709 55.758 56.400 0.112 0.000 0.813 310 E CB 2.193 31.930 29.700 0.062 0.000 1.151 310 E HN 0.900 nan 8.360 nan 0.000 0.398 311 A N 3.315 126.256 122.820 0.202 0.000 2.359 311 A HA 0.537 4.856 4.320 -0.002 0.000 0.303 311 A C -0.772 176.977 177.584 0.274 0.000 1.066 311 A CA -0.604 51.560 52.037 0.212 0.000 0.730 311 A CB 0.626 19.762 19.000 0.227 0.000 1.211 311 A HN 0.545 nan 8.150 nan 0.000 0.439 312 I N 2.855 123.546 120.570 0.201 0.000 2.392 312 I HA 0.691 4.860 4.170 -0.002 0.000 0.295 312 I C -0.159 176.104 176.117 0.244 0.000 0.985 312 I CA -0.323 61.062 61.300 0.141 0.000 1.221 312 I CB 1.132 39.160 38.000 0.047 0.000 1.366 312 I HN 0.809 nan 8.210 nan 0.000 0.467 313 F N 3.603 123.551 119.950 -0.003 0.000 3.090 313 F HA 0.760 5.286 4.527 -0.002 0.000 0.324 313 F C -1.298 174.487 175.800 -0.025 0.000 1.189 313 F CA -1.289 56.700 58.000 -0.019 0.000 0.907 313 F CB 1.267 40.248 39.000 -0.032 0.000 1.445 313 F HN 0.190 nan 8.300 nan 0.000 0.500 314 R N 0.496 121.052 120.500 0.093 0.000 2.836 314 R HA 0.698 5.037 4.340 -0.002 0.000 0.269 314 R C -1.874 174.483 176.300 0.094 0.000 1.010 314 R CA -1.079 54.994 56.100 -0.045 0.000 0.930 314 R CB 2.471 32.757 30.300 -0.022 0.000 1.218 314 R HN 0.506 nan 8.270 nan 0.000 0.473 315 I N 2.090 122.662 120.570 0.005 0.000 2.420 315 I HA 0.266 4.435 4.170 -0.002 0.000 0.282 315 I C 0.456 176.566 176.117 -0.011 0.000 1.019 315 I CA -0.384 60.936 61.300 0.033 0.000 1.130 315 I CB 0.731 38.744 38.000 0.021 0.000 1.262 315 I HN 0.795 nan 8.210 nan 0.000 0.454 316 T N 1.733 116.276 114.554 -0.020 0.000 2.718 316 T HA 0.444 4.793 4.350 -0.002 0.000 0.267 316 T C 0.965 175.624 174.700 -0.067 0.000 0.957 316 T CA -0.415 61.654 62.100 -0.051 0.000 1.025 316 T CB 1.234 70.059 68.868 -0.071 0.000 1.355 316 T HN 0.374 nan 8.240 nan 0.000 0.572 317 E N 0.227 120.364 120.200 -0.104 0.000 2.268 317 E HA 0.043 4.392 4.350 -0.002 0.000 0.195 317 E C 1.673 178.192 176.600 -0.135 0.000 0.995 317 E CA 0.839 57.184 56.400 -0.091 0.000 0.836 317 E CB -0.391 29.268 29.700 -0.069 0.000 0.763 317 E HN 0.574 nan 8.360 nan 0.000 0.491 318 K N -0.117 120.116 120.400 -0.279 0.000 2.366 318 K HA 0.179 4.498 4.320 -0.002 0.000 0.198 318 K C 0.943 177.538 176.600 -0.009 0.000 1.044 318 K CA 0.635 56.791 56.287 -0.219 0.000 0.973 318 K CB 0.302 32.660 32.500 -0.237 0.000 0.767 318 K HN 0.284 nan 8.250 nan 0.000 0.475 319 G N 0.494 109.284 108.800 -0.017 0.000 2.545 319 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.211 319 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.211 319 G C -0.750 174.161 174.900 0.018 0.000 1.167 319 G CA -0.562 44.545 45.100 0.011 0.000 1.151 319 G HN 0.038 nan 8.290 nan 0.000 0.581 320 I N 2.668 123.245 120.570 0.011 0.000 2.440 320 I HA 0.571 4.740 4.170 -0.002 0.000 0.294 320 I C 0.528 176.654 176.117 0.015 0.000 0.995 320 I CA -0.141 61.172 61.300 0.023 0.000 1.306 320 I CB 1.448 39.378 38.000 -0.116 0.000 1.407 320 I HN 0.851 nan 8.210 nan 0.000 0.501 321 Q N 4.311 124.152 119.800 0.068 0.000 2.527 321 Q HA 0.640 4.979 4.340 -0.002 0.000 0.280 321 Q C -1.804 174.241 176.000 0.076 0.000 0.977 321 Q CA -0.921 54.907 55.803 0.042 0.000 0.837 321 Q CB 2.778 31.530 28.738 0.022 0.000 1.454 321 Q HN 0.557 nan 8.270 nan 0.000 0.387 322 D N 0.000 120.427 120.400 0.046 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 322 D CA 0.000 54.031 54.000 0.051 0.000 0.868 322 D CB 0.000 40.847 40.800 0.078 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683