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 1kij_1_B DATA FIRST_RESID 9 DATA SEQUENCE AIRVLKGLEG VRHRPAMYIG GTGVEGYHHL FKEILDNAVD EALAGYATEI DATA SEQUENCE LVRLNEDGSL TVEDNGRGIP VDLMPEEGKP AVEVIYNTLH SGGKFEQGAY DATA SEQUENCE KVSGGLHGVG ASVVNALSEW TVVEVFREGK HHRIAFSRGE VTEPLRVVGE DATA SEQUENCE APRGKTGTRV TFKPDPEIFG NLRFDPSKIR ARLREVAYLV AGLKLVFQDR DATA SEQUENCE QHGKEEVFLD KGGVASFAKA LAEGEDLLYE KPFLIRGTHG EVEVEVGFLH DATA SEQUENCE TQGYNAEILT YANMIPTRDG GTHLTAFKSA YSRALNQYAK KAGLNKEKGP DATA SEQUENCE QPTGDDLLEG LYAVVSVKLP NPQFEGQTKG KLLNPEAGTA VGQVVYERLL DATA SEQUENCE EILEENPRIA KAVYEKALRA AQAREAARKA RELV 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.585 177.584 0.002 0.000 1.274 9 A CA 0.000 52.041 52.037 0.006 0.000 0.836 9 A CB 0.000 19.005 19.000 0.009 0.000 0.831 10 I N 0.825 121.391 120.570 -0.007 0.000 2.752 10 I HA 0.757 4.921 4.170 -0.009 0.000 0.295 10 I C -1.370 174.729 176.117 -0.030 0.000 1.219 10 I CA -0.902 60.387 61.300 -0.019 0.000 1.030 10 I CB 1.816 39.807 38.000 -0.014 0.000 1.259 10 I HN 0.449 nan 8.210 nan 0.000 0.423 11 R N 5.232 125.700 120.500 -0.053 0.000 2.739 11 R HA 0.685 5.020 4.340 -0.009 0.000 0.271 11 R C -2.162 174.092 176.300 -0.078 0.000 1.010 11 R CA -0.928 55.136 56.100 -0.060 0.000 0.897 11 R CB 1.698 31.959 30.300 -0.066 0.000 1.236 11 R HN 0.255 nan 8.270 nan 0.000 0.466 12 V N 2.928 122.807 119.914 -0.058 0.000 2.432 12 V HA 0.292 4.407 4.120 -0.009 0.000 0.275 12 V C -0.112 175.944 176.094 -0.063 0.000 1.043 12 V CA -0.599 61.670 62.300 -0.053 0.000 0.925 12 V CB 1.125 32.931 31.823 -0.029 0.000 0.985 12 V HN 0.497 nan 8.190 nan 0.000 0.466 13 L N 6.373 127.551 121.223 -0.075 0.000 2.257 13 L HA 0.472 4.806 4.340 -0.009 0.000 0.290 13 L C 0.239 177.093 176.870 -0.027 0.000 1.044 13 L CA -0.223 54.577 54.840 -0.067 0.000 0.810 13 L CB 0.710 42.712 42.059 -0.095 0.000 1.193 13 L HN 0.540 nan 8.230 nan 0.000 0.425 14 K N 2.262 122.652 120.400 -0.017 0.000 2.130 14 K HA 0.644 4.958 4.320 -0.009 0.000 0.268 14 K C 0.770 177.368 176.600 -0.003 0.000 0.983 14 K CA -0.031 56.254 56.287 -0.004 0.000 0.893 14 K CB 1.720 34.219 32.500 -0.001 0.000 1.066 14 K HN 0.705 nan 8.250 nan 0.000 0.450 15 G N 1.810 110.613 108.800 0.004 0.000 2.614 15 G HA2 -0.347 3.607 3.960 -0.009 0.000 0.303 15 G HA3 -0.347 3.607 3.960 -0.009 0.000 0.303 15 G C 0.788 175.665 174.900 -0.039 0.000 1.270 15 G CA 0.215 45.312 45.100 -0.005 0.000 0.988 15 G HN 0.593 nan 8.290 nan 0.000 0.551 16 L N 0.843 122.032 121.223 -0.056 0.000 2.450 16 L HA -0.004 4.331 4.340 -0.009 0.000 0.224 16 L C 2.712 179.534 176.870 -0.080 0.000 1.149 16 L CA 1.518 56.296 54.840 -0.104 0.000 0.816 16 L CB -0.494 41.512 42.059 -0.088 0.000 0.932 16 L HN 0.678 nan 8.230 nan 0.000 0.449 17 E N 0.669 120.848 120.200 -0.035 0.000 2.058 17 E HA -0.213 4.132 4.350 -0.009 0.000 0.194 17 E C 2.212 178.821 176.600 0.015 0.000 0.997 17 E CA 1.284 57.680 56.400 -0.008 0.000 0.801 17 E CB -0.158 29.539 29.700 -0.005 0.000 0.746 17 E HN 0.572 nan 8.360 nan 0.000 0.450 18 G N 0.384 109.191 108.800 0.011 0.000 2.432 18 G HA2 -0.225 3.729 3.960 -0.009 0.000 0.219 18 G HA3 -0.225 3.729 3.960 -0.009 0.000 0.219 18 G C 1.658 176.628 174.900 0.117 0.000 1.135 18 G CA 0.828 45.978 45.100 0.084 0.000 0.767 18 G HN 0.163 nan 8.290 nan 0.000 0.550 19 V N 0.488 120.337 119.914 -0.108 0.000 2.358 19 V HA -0.136 3.979 4.120 -0.009 0.000 0.246 19 V C 2.830 178.865 176.094 -0.100 0.000 1.047 19 V CA 1.839 63.937 62.300 -0.338 0.000 1.035 19 V CB -0.421 31.010 31.823 -0.654 0.000 0.658 19 V HN 0.317 nan 8.190 nan 0.000 0.452 20 R N -1.286 119.182 120.500 -0.054 0.000 2.193 20 R HA -0.061 4.273 4.340 -0.009 0.000 0.213 20 R C 2.326 178.633 176.300 0.013 0.000 1.055 20 R CA 0.760 56.844 56.100 -0.027 0.000 0.995 20 R CB -0.353 29.937 30.300 -0.016 0.000 0.893 20 R HN 0.642 nan 8.270 nan 0.000 0.459 21 H N 0.522 119.584 119.070 -0.015 0.000 2.333 21 H HA 0.078 4.628 4.556 -0.009 0.000 0.302 21 H C 0.386 175.721 175.328 0.011 0.000 1.075 21 H CA 1.111 57.159 56.048 -0.000 0.000 1.348 21 H CB 0.519 30.287 29.762 0.010 0.000 1.393 21 H HN -0.087 nan 8.280 nan 0.000 0.509 22 R N 0.500 121.038 120.500 0.065 0.000 2.629 22 R HA 0.171 4.506 4.340 -0.009 0.000 0.277 22 R C -2.197 174.170 176.300 0.113 0.000 1.637 22 R CA -1.661 54.456 56.100 0.029 0.000 1.663 22 R CB 1.210 31.568 30.300 0.097 0.000 1.228 22 R HN 0.255 nan 8.270 nan 0.000 0.632 23 P HA -0.189 nan 4.420 nan 0.000 0.215 23 P C 1.155 178.529 177.300 0.124 0.000 1.157 23 P CA 1.383 64.525 63.100 0.070 0.000 0.874 23 P CB 0.329 31.982 31.700 -0.078 0.000 0.790 24 A N -0.815 122.039 122.820 0.056 0.000 2.032 24 A HA -0.231 4.083 4.320 -0.009 0.000 0.221 24 A C 2.188 179.797 177.584 0.041 0.000 1.165 24 A CA 1.852 53.923 52.037 0.057 0.000 0.645 24 A CB -1.551 17.463 19.000 0.023 0.000 0.807 24 A HN 0.198 nan 8.150 nan 0.000 0.453 25 M N -2.251 117.363 119.600 0.023 0.000 2.460 25 M HA -0.088 4.387 4.480 -0.009 0.000 0.263 25 M C 1.134 177.281 176.300 -0.254 0.000 1.071 25 M CA 1.478 56.708 55.300 -0.116 0.000 1.096 25 M CB -0.011 32.487 32.600 -0.170 0.000 1.408 25 M HN 0.536 nan 8.290 nan 0.000 0.463 26 Y N -0.841 119.452 120.300 -0.011 0.000 2.535 26 Y HA 0.213 4.758 4.550 -0.009 0.000 0.266 26 Y C 1.566 177.458 175.900 -0.015 0.000 1.088 26 Y CA 0.318 58.410 58.100 -0.012 0.000 1.285 26 Y CB 0.441 38.891 38.460 -0.017 0.000 1.166 26 Y HN 0.262 nan 8.280 nan 0.000 0.525 27 I N -4.459 116.210 120.570 0.165 0.000 3.966 27 I HA 0.617 4.782 4.170 -0.009 0.000 0.324 27 I C 1.320 177.528 176.117 0.151 0.000 1.517 27 I CA 0.464 61.843 61.300 0.132 0.000 1.117 27 I CB 0.583 38.744 38.000 0.269 0.000 1.190 27 I HN 0.161 nan 8.210 nan 0.000 0.466 28 G N 1.456 110.308 108.800 0.087 0.000 2.550 28 G HA2 -0.198 3.756 3.960 -0.009 0.000 0.233 28 G HA3 -0.198 3.756 3.960 -0.009 0.000 0.233 28 G C 0.476 175.442 174.900 0.109 0.000 1.170 28 G CA 0.014 45.167 45.100 0.089 0.000 0.693 28 G HN 1.186 nan 8.290 nan 0.000 0.512 29 G N -3.003 105.896 108.800 0.163 0.000 2.550 29 G HA2 0.574 4.528 3.960 -0.009 0.000 0.293 29 G HA3 0.574 4.528 3.960 -0.009 0.000 0.293 29 G C -0.182 174.833 174.900 0.192 0.000 1.402 29 G CA 0.965 46.150 45.100 0.140 0.000 0.784 29 G HN 0.669 nan 8.290 nan 0.000 0.482 30 T N 0.230 114.867 114.554 0.139 0.000 3.176 30 T HA 0.421 4.765 4.350 -0.009 0.000 0.263 30 T C 1.118 176.000 174.700 0.304 0.000 1.021 30 T CA 0.636 62.819 62.100 0.138 0.000 0.905 30 T CB -0.202 68.608 68.868 -0.097 0.000 1.057 30 T HN 0.822 nan 8.240 nan 0.000 0.558 31 G N 0.270 109.226 108.800 0.260 0.000 2.574 31 G HA2 0.372 4.326 3.960 -0.009 0.000 0.248 31 G HA3 0.372 4.326 3.960 -0.009 0.000 0.248 31 G C 1.225 176.260 174.900 0.225 0.000 1.422 31 G CA -0.322 44.903 45.100 0.207 0.000 1.051 31 G HN 0.091 nan 8.290 nan 0.000 0.560 32 V N 0.425 120.413 119.914 0.123 0.000 2.392 32 V HA -0.125 3.989 4.120 -0.009 0.000 0.249 32 V C 2.842 179.062 176.094 0.210 0.000 1.059 32 V CA 2.064 64.437 62.300 0.122 0.000 1.051 32 V CB -0.459 31.395 31.823 0.051 0.000 0.658 32 V HN 0.554 nan 8.190 nan 0.000 0.455 33 E N 0.687 120.955 120.200 0.114 0.000 2.051 33 E HA -0.158 4.187 4.350 -0.009 0.000 0.192 33 E C 2.393 178.968 176.600 -0.041 0.000 0.991 33 E CA 1.589 57.992 56.400 0.004 0.000 0.799 33 E CB -0.785 28.931 29.700 0.026 0.000 0.748 33 E HN 0.603 nan 8.360 nan 0.000 0.449 34 G N 0.045 108.972 108.800 0.212 0.000 2.422 34 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.218 34 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.218 34 G C 1.597 176.643 174.900 0.243 0.000 1.146 34 G CA 0.763 46.095 45.100 0.388 0.000 0.769 34 G HN 0.280 nan 8.290 nan 0.000 0.547 35 Y N 0.995 121.231 120.300 -0.107 0.000 2.128 35 Y HA -0.222 4.322 4.550 -0.010 0.000 0.284 35 Y C 2.802 178.482 175.900 -0.367 0.000 1.154 35 Y CA 2.315 60.008 58.100 -0.679 0.000 1.149 35 Y CB -0.125 37.881 38.460 -0.757 0.000 0.976 35 Y HN 0.386 nan 8.280 nan 0.000 0.505 36 H N -1.999 117.149 119.070 0.130 0.000 2.547 36 H HA -0.065 4.485 4.556 -0.009 0.000 0.272 36 H C 1.756 177.243 175.328 0.264 0.000 0.989 36 H CA 1.204 57.420 56.048 0.280 0.000 1.214 36 H CB -0.082 29.798 29.762 0.195 0.000 1.389 36 H HN 0.386 nan 8.280 nan 0.000 0.577 37 H N -0.420 118.811 119.070 0.269 0.000 2.491 37 H HA -0.065 4.485 4.556 -0.010 0.000 0.290 37 H C 1.731 177.122 175.328 0.105 0.000 1.050 37 H CA 0.619 56.767 56.048 0.167 0.000 1.309 37 H CB 0.128 29.969 29.762 0.131 0.000 1.392 37 H HN 0.254 nan 8.280 nan 0.000 0.554 38 L N -0.081 121.274 121.223 0.220 0.000 2.027 38 L HA -0.132 4.202 4.340 -0.009 0.000 0.206 38 L C 2.414 179.393 176.870 0.182 0.000 1.074 38 L CA 1.214 56.114 54.840 0.101 0.000 0.745 38 L CB -1.217 40.888 42.059 0.076 0.000 0.898 38 L HN 0.170 nan 8.230 nan 0.000 0.433 39 F N 0.703 120.848 119.950 0.325 0.000 2.075 39 F HA -0.232 4.289 4.527 -0.010 0.000 0.297 39 F C 2.375 178.261 175.800 0.144 0.000 1.113 39 F CA 1.743 59.916 58.000 0.290 0.000 1.218 39 F CB -0.519 38.618 39.000 0.228 0.000 0.984 39 F HN -0.053 nan 8.300 nan 0.000 0.472 40 K N -0.149 119.988 120.400 -0.439 0.000 2.074 40 K HA -0.271 4.044 4.320 -0.009 0.000 0.209 40 K C 2.093 178.514 176.600 -0.297 0.000 1.048 40 K CA 1.900 57.875 56.287 -0.521 0.000 0.926 40 K CB -0.366 32.085 32.500 -0.082 0.000 0.713 40 K HN 0.288 nan 8.250 nan 0.000 0.444 41 E N 1.145 121.260 120.200 -0.142 0.000 2.031 41 E HA -0.151 4.193 4.350 -0.009 0.000 0.193 41 E C 1.787 178.303 176.600 -0.139 0.000 0.994 41 E CA 1.157 57.486 56.400 -0.118 0.000 0.800 41 E CB -0.074 29.571 29.700 -0.093 0.000 0.752 41 E HN 0.100 nan 8.360 nan 0.000 0.447 42 I N 1.271 121.748 120.570 -0.154 0.000 2.286 42 I HA -0.227 3.938 4.170 -0.009 0.000 0.248 42 I C 2.389 178.467 176.117 -0.065 0.000 1.115 42 I CA 0.897 62.141 61.300 -0.093 0.000 1.392 42 I CB -1.218 36.746 38.000 -0.061 0.000 1.065 42 I HN 0.315 nan 8.210 nan 0.000 0.418 43 L N 1.036 122.157 121.223 -0.171 0.000 2.046 43 L HA -0.219 4.115 4.340 -0.009 0.000 0.208 43 L C 1.949 178.745 176.870 -0.122 0.000 1.077 43 L CA 2.137 56.867 54.840 -0.184 0.000 0.747 43 L CB -0.949 40.821 42.059 -0.481 0.000 0.896 43 L HN 0.209 nan 8.230 nan 0.000 0.432 44 D N -0.059 120.258 120.400 -0.138 0.000 2.219 44 D HA -0.152 4.482 4.640 -0.009 0.000 0.205 44 D C 1.909 178.194 176.300 -0.024 0.000 0.970 44 D CA 0.987 54.943 54.000 -0.072 0.000 0.851 44 D CB -0.131 40.627 40.800 -0.070 0.000 0.943 44 D HN 0.565 nan 8.370 nan 0.000 0.488 45 N N 0.392 119.077 118.700 -0.025 0.000 2.142 45 N HA -0.109 4.626 4.740 -0.009 0.000 0.186 45 N C 1.820 177.352 175.510 0.037 0.000 1.023 45 N CA 0.932 53.987 53.050 0.008 0.000 0.852 45 N CB 0.106 38.594 38.487 0.001 0.000 0.998 45 N HN 0.068 nan 8.380 nan 0.000 0.424 46 A N 0.864 123.705 122.820 0.034 0.000 1.873 46 A HA -0.060 4.254 4.320 -0.009 0.000 0.215 46 A C 2.376 179.992 177.584 0.053 0.000 1.186 46 A CA 0.984 53.054 52.037 0.055 0.000 0.616 46 A CB -0.780 18.255 19.000 0.057 0.000 0.823 46 A HN 0.081 nan 8.150 nan 0.000 0.442 47 V N 0.913 120.845 119.914 0.030 0.000 2.469 47 V HA -0.268 3.846 4.120 -0.009 0.000 0.251 47 V C 2.025 178.154 176.094 0.060 0.000 1.064 47 V CA 2.331 64.651 62.300 0.033 0.000 1.066 47 V CB -0.896 30.930 31.823 0.004 0.000 0.667 47 V HN 0.483 nan 8.190 nan 0.000 0.461 48 D N -0.474 119.965 120.400 0.065 0.000 2.178 48 D HA -0.125 4.510 4.640 -0.009 0.000 0.201 48 D C 2.284 178.658 176.300 0.123 0.000 0.980 48 D CA 0.769 54.825 54.000 0.093 0.000 0.842 48 D CB -0.123 40.732 40.800 0.091 0.000 0.948 48 D HN 0.383 nan 8.370 nan 0.000 0.472 49 E N 0.286 120.558 120.200 0.119 0.000 2.150 49 E HA -0.052 4.293 4.350 -0.009 0.000 0.193 49 E C 1.995 178.701 176.600 0.176 0.000 0.985 49 E CA 0.618 57.114 56.400 0.161 0.000 0.814 49 E CB -0.104 29.677 29.700 0.134 0.000 0.752 49 E HN 0.223 nan 8.360 nan 0.000 0.466 50 A N 1.029 123.922 122.820 0.121 0.000 1.897 50 A HA -0.083 4.231 4.320 -0.009 0.000 0.215 50 A C 2.346 179.986 177.584 0.093 0.000 1.181 50 A CA 0.765 52.859 52.037 0.095 0.000 0.620 50 A CB -0.646 18.395 19.000 0.069 0.000 0.821 50 A HN 0.184 nan 8.150 nan 0.000 0.443 51 L N -0.727 120.560 121.223 0.106 0.000 2.127 51 L HA -0.208 4.127 4.340 -0.009 0.000 0.211 51 L C 2.816 179.761 176.870 0.126 0.000 1.089 51 L CA 1.061 55.978 54.840 0.127 0.000 0.757 51 L CB -0.447 41.703 42.059 0.152 0.000 0.899 51 L HN 0.459 nan 8.230 nan 0.000 0.434 52 A N -0.581 122.323 122.820 0.141 0.000 2.206 52 A HA 0.241 4.556 4.320 -0.009 0.000 0.211 52 A C 1.687 179.260 177.584 -0.019 0.000 1.158 52 A CA 0.794 52.919 52.037 0.147 0.000 0.761 52 A CB -0.356 18.834 19.000 0.317 0.000 0.801 52 A HN 0.534 nan 8.150 nan 0.000 0.473 53 G N -2.636 106.139 108.800 -0.042 0.000 2.132 53 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.228 53 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.228 53 G C 0.308 175.001 174.900 -0.345 0.000 1.000 53 G CA 0.640 45.623 45.100 -0.196 0.000 0.693 53 G HN 0.560 nan 8.290 nan 0.000 0.515 54 Y N -0.421 119.904 120.300 0.041 0.000 2.535 54 Y HA 0.616 5.161 4.550 -0.009 0.000 0.264 54 Y C 1.764 177.686 175.900 0.036 0.000 1.087 54 Y CA 0.546 58.668 58.100 0.038 0.000 1.285 54 Y CB 0.671 39.156 38.460 0.041 0.000 1.200 54 Y HN 0.593 nan 8.280 nan 0.000 0.514 55 A N 0.158 123.084 122.820 0.176 0.000 2.324 55 A HA 0.563 4.878 4.320 -0.009 0.000 0.330 55 A C 0.686 178.313 177.584 0.072 0.000 1.165 55 A CA 0.218 52.324 52.037 0.115 0.000 0.813 55 A CB 0.401 19.467 19.000 0.109 0.000 1.197 55 A HN 0.289 nan 8.150 nan 0.000 0.484 56 T N -1.286 113.301 114.554 0.055 0.000 2.969 56 T HA 0.325 4.669 4.350 -0.009 0.000 0.258 56 T C 0.172 174.893 174.700 0.036 0.000 0.962 56 T CA 0.199 62.322 62.100 0.038 0.000 0.903 56 T CB 0.015 68.899 68.868 0.028 0.000 1.177 56 T HN 0.630 nan 8.240 nan 0.000 0.511 57 E N 0.674 120.897 120.200 0.038 0.000 2.272 57 E HA 0.672 5.016 4.350 -0.009 0.000 0.269 57 E C -1.487 175.141 176.600 0.047 0.000 0.877 57 E CA -0.743 55.680 56.400 0.037 0.000 0.755 57 E CB 2.733 32.447 29.700 0.023 0.000 1.192 57 E HN 0.301 nan 8.360 nan 0.000 0.422 58 I N 3.234 123.839 120.570 0.058 0.000 2.499 58 I HA 0.270 4.434 4.170 -0.009 0.000 0.288 58 I C -1.277 174.894 176.117 0.091 0.000 1.048 58 I CA -0.959 60.384 61.300 0.072 0.000 1.062 58 I CB 1.602 39.645 38.000 0.072 0.000 1.238 58 I HN 0.272 nan 8.210 nan 0.000 0.426 59 L N 8.267 129.544 121.223 0.091 0.000 2.296 59 L HA 0.620 4.954 4.340 -0.009 0.000 0.286 59 L C -0.948 176.005 176.870 0.137 0.000 1.023 59 L CA -0.339 54.564 54.840 0.105 0.000 0.812 59 L CB 1.674 43.774 42.059 0.067 0.000 1.223 59 L HN 0.313 nan 8.230 nan 0.000 0.421 60 V N 6.157 126.184 119.914 0.188 0.000 2.378 60 V HA 0.584 4.698 4.120 -0.009 0.000 0.288 60 V C -0.205 176.016 176.094 0.212 0.000 1.016 60 V CA -0.611 61.826 62.300 0.228 0.000 0.840 60 V CB 1.448 33.459 31.823 0.312 0.000 0.994 60 V HN 0.781 nan 8.190 nan 0.000 0.431 61 R N 4.448 125.011 120.500 0.105 0.000 2.513 61 R HA 0.578 4.913 4.340 -0.009 0.000 0.301 61 R C -1.464 174.827 176.300 -0.015 0.000 0.968 61 R CA -0.738 55.370 56.100 0.015 0.000 0.872 61 R CB 1.710 32.012 30.300 0.003 0.000 1.177 61 R HN 0.689 nan 8.270 nan 0.000 0.444 62 L N 5.163 126.363 121.223 -0.039 0.000 2.261 62 L HA 0.329 4.664 4.340 -0.009 0.000 0.289 62 L C -0.606 176.259 176.870 -0.008 0.000 1.059 62 L CA -0.587 54.245 54.840 -0.014 0.000 0.816 62 L CB 0.816 42.918 42.059 0.071 0.000 1.191 62 L HN 0.682 nan 8.230 nan 0.000 0.431 63 N N 3.607 122.316 118.700 0.016 0.000 2.513 63 N HA 0.050 4.784 4.740 -0.009 0.000 0.274 63 N C 0.705 176.244 175.510 0.050 0.000 1.189 63 N CA -0.311 52.762 53.050 0.039 0.000 0.975 63 N CB 1.122 39.658 38.487 0.081 0.000 1.157 63 N HN 0.557 nan 8.380 nan 0.000 0.465 64 E N 0.294 120.514 120.200 0.035 0.000 2.171 64 E HA -0.235 4.109 4.350 -0.009 0.000 0.197 64 E C 0.368 176.998 176.600 0.050 0.000 0.997 64 E CA 1.300 57.716 56.400 0.025 0.000 0.810 64 E CB -0.032 29.673 29.700 0.009 0.000 0.738 64 E HN 0.605 nan 8.360 nan 0.000 0.467 65 D N -0.818 119.633 120.400 0.085 0.000 2.336 65 D HA 0.006 4.641 4.640 -0.009 0.000 0.229 65 D C 1.299 177.677 176.300 0.129 0.000 1.061 65 D CA 0.780 54.849 54.000 0.116 0.000 0.875 65 D CB 0.278 41.178 40.800 0.167 0.000 0.904 65 D HN 0.242 nan 8.370 nan 0.000 0.525 66 G N 0.077 108.944 108.800 0.111 0.000 2.241 66 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.244 66 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.244 66 G C 0.493 175.473 174.900 0.134 0.000 0.998 66 G CA 0.404 45.576 45.100 0.120 0.000 0.621 66 G HN 0.848 nan 8.290 nan 0.000 0.519 67 S N -0.141 115.611 115.700 0.087 0.000 2.600 67 S HA 0.732 5.197 4.470 -0.009 0.000 0.265 67 S C -0.175 174.356 174.600 -0.115 0.000 1.325 67 S CA 0.110 58.267 58.200 -0.070 0.000 1.002 67 S CB 2.233 65.441 63.200 0.014 0.000 0.921 67 S HN 1.401 nan 8.310 nan 0.000 0.554 68 L N 0.786 121.781 121.223 -0.381 0.000 2.386 68 L HA 0.657 4.992 4.340 -0.009 0.000 0.271 68 L C -0.604 176.144 176.870 -0.204 0.000 0.993 68 L CA 0.007 54.590 54.840 -0.429 0.000 0.819 68 L CB 2.271 43.746 42.059 -0.974 0.000 1.294 68 L HN 0.924 nan 8.230 nan 0.000 0.414 69 T N 3.628 118.159 114.554 -0.037 0.000 2.829 69 T HA 0.689 5.033 4.350 -0.009 0.000 0.280 69 T C -1.132 173.645 174.700 0.127 0.000 0.999 69 T CA -0.398 61.756 62.100 0.090 0.000 0.983 69 T CB 1.600 70.528 68.868 0.101 0.000 0.968 69 T HN 0.326 nan 8.240 nan 0.000 0.446 70 V N 3.319 123.339 119.914 0.177 0.000 2.409 70 V HA 0.467 4.581 4.120 -0.009 0.000 0.290 70 V C -0.198 175.989 176.094 0.154 0.000 1.017 70 V CA -0.770 61.634 62.300 0.173 0.000 0.841 70 V CB 1.473 33.413 31.823 0.194 0.000 1.003 70 V HN 0.888 nan 8.190 nan 0.000 0.426 71 E N 3.659 123.935 120.200 0.127 0.000 2.199 71 E HA 0.608 4.952 4.350 -0.009 0.000 0.269 71 E C -1.308 175.346 176.600 0.090 0.000 0.899 71 E CA -0.617 55.851 56.400 0.114 0.000 0.772 71 E CB 1.935 31.689 29.700 0.089 0.000 1.155 71 E HN 0.907 nan 8.360 nan 0.000 0.408 72 D N 1.980 122.435 120.400 0.091 0.000 2.423 72 D HA 0.202 4.836 4.640 -0.009 0.000 0.235 72 D C -0.043 176.292 176.300 0.059 0.000 1.011 72 D CA -0.775 53.270 54.000 0.076 0.000 0.963 72 D CB 1.070 41.923 40.800 0.088 0.000 1.349 72 D HN 0.274 nan 8.370 nan 0.000 0.508 73 N N -0.530 118.202 118.700 0.054 0.000 2.449 73 N HA 0.201 4.935 4.740 -0.009 0.000 0.191 73 N C 0.782 176.339 175.510 0.078 0.000 1.161 73 N CA 0.177 53.254 53.050 0.045 0.000 0.863 73 N CB 0.164 38.677 38.487 0.044 0.000 0.980 73 N HN 0.539 nan 8.380 nan 0.000 0.458 74 G N -0.242 108.615 108.800 0.094 0.000 2.447 74 G HA2 -0.041 3.914 3.960 -0.009 0.000 0.269 74 G HA3 -0.041 3.914 3.960 -0.009 0.000 0.269 74 G C 0.879 175.825 174.900 0.077 0.000 1.455 74 G CA -0.295 44.870 45.100 0.108 0.000 1.061 74 G HN 0.268 nan 8.290 nan 0.000 0.545 75 R N -0.536 119.966 120.500 0.004 0.000 2.200 75 R HA 0.269 4.604 4.340 -0.009 0.000 0.208 75 R C 1.149 177.447 176.300 -0.003 0.000 1.033 75 R CA 0.692 56.756 56.100 -0.061 0.000 1.000 75 R CB -0.105 30.043 30.300 -0.253 0.000 0.906 75 R HN 0.948 nan 8.270 nan 0.000 0.462 76 G N 1.732 110.550 108.800 0.031 0.000 3.172 76 G HA2 -0.211 3.744 3.960 -0.009 0.000 0.686 76 G HA3 -0.211 3.744 3.960 -0.009 0.000 0.686 76 G C -0.282 174.624 174.900 0.011 0.000 1.009 76 G CA -0.908 44.230 45.100 0.063 0.000 0.787 76 G HN 0.143 nan 8.290 nan 0.000 0.559 77 I N 3.861 124.446 120.570 0.025 0.000 2.741 77 I HA 0.062 4.227 4.170 -0.009 0.000 0.288 77 I C -1.392 174.696 176.117 -0.049 0.000 1.192 77 I CA -1.061 60.236 61.300 -0.006 0.000 1.426 77 I CB 0.461 38.499 38.000 0.063 0.000 1.367 77 I HN 0.241 nan 8.210 nan 0.000 0.563 78 P HA -0.082 nan 4.420 nan 0.000 0.264 78 P C 0.566 177.798 177.300 -0.114 0.000 1.183 78 P CA 0.178 63.218 63.100 -0.101 0.000 0.763 78 P CB 0.523 32.158 31.700 -0.108 0.000 0.807 79 V N -0.678 119.138 119.914 -0.164 0.000 3.427 79 V HA 0.163 4.278 4.120 -0.009 0.000 0.305 79 V C 0.254 176.266 176.094 -0.136 0.000 1.412 79 V CA -0.207 61.971 62.300 -0.203 0.000 1.086 79 V CB -0.477 31.064 31.823 -0.468 0.000 0.964 79 V HN 0.401 nan 8.190 nan 0.000 0.439 80 D N 1.016 121.359 120.400 -0.094 0.000 2.339 80 D HA 0.294 4.928 4.640 -0.009 0.000 0.245 80 D C -0.023 176.252 176.300 -0.042 0.000 1.115 80 D CA -0.573 53.393 54.000 -0.057 0.000 0.917 80 D CB 1.474 42.249 40.800 -0.043 0.000 1.192 80 D HN 0.107 nan 8.370 nan 0.000 0.428 81 L N 0.520 121.727 121.223 -0.027 0.000 2.485 81 L HA 0.123 4.458 4.340 -0.009 0.000 0.275 81 L C 0.837 177.699 176.870 -0.014 0.000 1.207 81 L CA 0.654 55.484 54.840 -0.016 0.000 0.855 81 L CB 0.027 42.080 42.059 -0.009 0.000 1.114 81 L HN 0.369 nan 8.230 nan 0.000 0.485 82 M N 6.100 125.694 119.600 -0.009 0.000 2.055 82 M HA 0.216 4.690 4.480 -0.009 0.000 0.347 82 M C -1.232 175.067 176.300 -0.001 0.000 1.123 82 M CA -1.672 53.624 55.300 -0.007 0.000 1.035 82 M CB 1.639 34.235 32.600 -0.006 0.000 1.484 82 M HN 0.421 nan 8.290 nan 0.000 0.428 83 P HA -0.267 nan 4.420 nan 0.000 0.216 83 P C 0.710 178.012 177.300 0.003 0.000 1.167 83 P CA 1.751 64.852 63.100 0.001 0.000 0.914 83 P CB 0.053 31.753 31.700 0.001 0.000 0.793 84 E N -0.265 119.937 120.200 0.004 0.000 2.130 84 E HA -0.195 4.150 4.350 -0.009 0.000 0.196 84 E C 1.873 178.478 176.600 0.007 0.000 0.998 84 E CA 1.189 57.592 56.400 0.005 0.000 0.806 84 E CB -0.326 29.377 29.700 0.005 0.000 0.738 84 E HN 0.454 nan 8.360 nan 0.000 0.459 85 E N -0.951 119.254 120.200 0.008 0.000 2.415 85 E HA 0.083 4.428 4.350 -0.009 0.000 0.197 85 E C 1.102 177.710 176.600 0.013 0.000 1.007 85 E CA 0.651 57.059 56.400 0.012 0.000 0.890 85 E CB 0.422 30.132 29.700 0.016 0.000 0.891 85 E HN 0.305 nan 8.360 nan 0.000 0.496 86 G N 2.129 110.935 108.800 0.009 0.000 2.246 86 G HA2 -0.306 3.648 3.960 -0.009 0.000 0.273 86 G HA3 -0.306 3.648 3.960 -0.009 0.000 0.273 86 G C -0.017 174.890 174.900 0.011 0.000 1.055 86 G CA 0.956 46.062 45.100 0.009 0.000 0.851 86 G HN 0.191 nan 8.290 nan 0.000 0.500 87 K N -0.744 119.664 120.400 0.013 0.000 2.551 87 K HA 0.445 4.759 4.320 -0.009 0.000 0.269 87 K C -2.970 173.638 176.600 0.013 0.000 0.949 87 K CA -2.289 54.009 56.287 0.018 0.000 0.849 87 K CB 2.568 35.089 32.500 0.035 0.000 1.411 87 K HN -0.091 nan 8.250 nan 0.000 0.432 88 P HA -0.077 nan 4.420 nan 0.000 0.267 88 P C -0.011 177.294 177.300 0.007 0.000 1.200 88 P CA 0.284 63.380 63.100 -0.006 0.000 0.772 88 P CB 0.664 32.355 31.700 -0.015 0.000 0.855 89 A N 3.324 126.132 122.820 -0.020 0.000 1.917 89 A HA -0.200 4.114 4.320 -0.009 0.000 0.219 89 A C 2.174 179.765 177.584 0.012 0.000 1.182 89 A CA 2.209 54.229 52.037 -0.028 0.000 0.633 89 A CB -1.682 17.274 19.000 -0.074 0.000 0.819 89 A HN 0.476 nan 8.150 nan 0.000 0.448 90 V N 0.114 120.051 119.914 0.039 0.000 2.469 90 V HA -0.269 3.845 4.120 -0.009 0.000 0.251 90 V C 2.318 178.581 176.094 0.281 0.000 1.064 90 V CA 2.896 65.287 62.300 0.151 0.000 1.066 90 V CB -0.420 31.468 31.823 0.109 0.000 0.667 90 V HN 0.805 nan 8.190 nan 0.000 0.461 91 E N -0.579 119.750 120.200 0.215 0.000 2.047 91 E HA -0.160 4.184 4.350 -0.009 0.000 0.191 91 E C 2.174 178.896 176.600 0.204 0.000 0.987 91 E CA 1.780 58.361 56.400 0.301 0.000 0.799 91 E CB -0.075 29.745 29.700 0.200 0.000 0.752 91 E HN 0.496 nan 8.360 nan 0.000 0.449 92 V N 1.909 121.888 119.914 0.109 0.000 2.282 92 V HA -0.306 3.809 4.120 -0.009 0.000 0.249 92 V C 2.505 178.611 176.094 0.020 0.000 1.057 92 V CA 1.491 63.823 62.300 0.054 0.000 1.032 92 V CB -0.517 31.319 31.823 0.022 0.000 0.645 92 V HN 0.410 nan 8.190 nan 0.000 0.447 93 I N -0.678 119.896 120.570 0.007 0.000 2.151 93 I HA -0.272 3.893 4.170 -0.009 0.000 0.243 93 I C 2.326 178.293 176.117 -0.250 0.000 1.080 93 I CA 2.212 63.447 61.300 -0.109 0.000 1.339 93 I CB -1.058 36.862 38.000 -0.132 0.000 1.039 93 I HN 0.361 nan 8.210 nan 0.000 0.409 94 Y N 0.197 120.393 120.300 -0.173 0.000 2.511 94 Y HA 0.082 4.626 4.550 -0.009 0.000 0.279 94 Y C 2.086 177.750 175.900 -0.394 0.000 1.157 94 Y CA 0.330 58.198 58.100 -0.386 0.000 1.300 94 Y CB -0.252 37.715 38.460 -0.820 0.000 1.052 94 Y HN 0.252 nan 8.280 nan 0.000 0.529 95 N N -0.760 117.882 118.700 -0.098 0.000 2.227 95 N HA 0.022 4.756 4.740 -0.009 0.000 0.196 95 N C 0.280 175.774 175.510 -0.026 0.000 1.142 95 N CA 0.561 53.579 53.050 -0.052 0.000 0.887 95 N CB 0.649 39.166 38.487 0.050 0.000 1.022 95 N HN 0.192 nan 8.380 nan 0.000 0.500 96 T N -1.379 113.163 114.554 -0.021 0.000 2.824 96 T HA 0.306 4.651 4.350 -0.009 0.000 0.280 96 T C 1.359 176.070 174.700 0.019 0.000 0.995 96 T CA -0.664 61.441 62.100 0.009 0.000 1.009 96 T CB 1.950 70.835 68.868 0.029 0.000 0.955 96 T HN -0.116 nan 8.240 nan 0.000 0.452 97 L N 1.492 122.740 121.223 0.041 0.000 2.013 97 L HA -0.055 4.279 4.340 -0.009 0.000 0.212 97 L C 0.812 177.825 176.870 0.239 0.000 1.073 97 L CA 1.725 56.611 54.840 0.077 0.000 0.753 97 L CB -0.242 41.853 42.059 0.061 0.000 0.890 97 L HN 0.898 nan 8.230 nan 0.000 0.432 98 H N -0.627 118.510 119.070 0.111 0.000 3.013 98 H HA 0.285 4.836 4.556 -0.009 0.000 0.326 98 H C -0.970 174.398 175.328 0.067 0.000 0.973 98 H CA -0.552 55.564 56.048 0.113 0.000 1.369 98 H CB 1.040 30.894 29.762 0.153 0.000 1.598 98 H HN 0.166 nan 8.280 nan 0.000 0.518 99 S N 3.235 119.081 115.700 0.244 0.000 2.542 99 S HA 0.868 5.333 4.470 -0.009 0.000 0.293 99 S C 0.008 174.730 174.600 0.204 0.000 1.089 99 S CA -0.294 57.976 58.200 0.116 0.000 0.961 99 S CB 2.667 65.928 63.200 0.102 0.000 1.062 99 S HN 0.747 nan 8.310 nan 0.000 0.483 100 G N -0.209 108.682 108.800 0.152 0.000 2.976 100 G HA2 0.918 4.873 3.960 -0.009 0.000 0.276 100 G HA3 0.918 4.873 3.960 -0.009 0.000 0.276 100 G C -0.056 174.972 174.900 0.213 0.000 1.207 100 G CA -0.408 44.771 45.100 0.132 0.000 0.803 100 G HN 1.940 nan 8.290 nan 0.000 0.572 101 G N -1.140 107.630 108.800 -0.049 0.000 2.359 101 G HA2 0.393 4.348 3.960 -0.009 0.000 0.303 101 G HA3 0.393 4.348 3.960 -0.009 0.000 0.303 101 G C 0.573 175.405 174.900 -0.113 0.000 1.293 101 G CA 0.598 45.720 45.100 0.036 0.000 0.964 101 G HN 1.167 nan 8.290 nan 0.000 0.531 102 K N 0.035 120.433 120.400 -0.003 0.000 2.442 102 K HA -0.012 4.302 4.320 -0.009 0.000 0.198 102 K C 2.096 178.672 176.600 -0.040 0.000 1.042 102 K CA 2.199 58.464 56.287 -0.037 0.000 0.958 102 K CB -0.502 32.005 32.500 0.012 0.000 0.766 102 K HN 1.005 nan 8.250 nan 0.000 0.474 103 F N 1.413 121.362 119.950 -0.001 0.000 2.494 103 F HA 0.073 4.595 4.527 -0.009 0.000 0.298 103 F C 1.230 177.035 175.800 0.008 0.000 1.106 103 F CA 0.581 58.581 58.000 0.001 0.000 1.452 103 F CB -0.277 38.720 39.000 -0.005 0.000 1.085 103 F HN 0.024 nan 8.300 nan 0.000 0.569 104 E N 0.257 119.989 120.200 -0.780 0.000 2.358 104 E HA -0.073 4.271 4.350 -0.009 0.000 0.195 104 E C 0.906 177.379 176.600 -0.212 0.000 1.010 104 E CA 0.196 56.257 56.400 -0.566 0.000 0.856 104 E CB 0.039 29.402 29.700 -0.561 0.000 0.795 104 E HN 0.606 nan 8.360 nan 0.000 0.504 105 Q N -0.628 119.083 119.800 -0.148 0.000 2.248 105 Q HA 0.375 4.710 4.340 -0.009 0.000 0.263 105 Q C 0.143 176.122 176.000 -0.034 0.000 1.007 105 Q CA 0.175 55.933 55.803 -0.075 0.000 0.877 105 Q CB 1.624 30.321 28.738 -0.068 0.000 1.315 105 Q HN 0.157 nan 8.270 nan 0.000 0.454 106 G N 0.295 109.069 108.800 -0.042 0.000 2.163 106 G HA2 0.032 3.986 3.960 -0.009 0.000 0.213 106 G HA3 0.032 3.986 3.960 -0.009 0.000 0.213 106 G C -0.320 174.553 174.900 -0.045 0.000 0.991 106 G CA -0.079 45.002 45.100 -0.033 0.000 0.653 106 G HN 1.165 nan 8.290 nan 0.000 0.518 107 A N -1.428 121.350 122.820 -0.070 0.000 2.581 107 A HA 0.618 4.933 4.320 -0.009 0.000 0.294 107 A C -0.731 176.833 177.584 -0.032 0.000 1.035 107 A CA -0.779 51.211 52.037 -0.079 0.000 0.684 107 A CB 0.364 19.389 19.000 0.042 0.000 1.282 107 A HN 1.082 nan 8.150 nan 0.000 0.417 108 Y N 1.512 121.837 120.300 0.042 0.000 2.497 108 Y HA 0.433 4.978 4.550 -0.009 0.000 0.334 108 Y C 0.997 176.923 175.900 0.045 0.000 1.199 108 Y CA 0.701 58.824 58.100 0.039 0.000 1.425 108 Y CB 0.666 39.150 38.460 0.041 0.000 1.291 108 Y HN 0.559 nan 8.280 nan 0.000 0.562 109 K N 1.162 121.693 120.400 0.219 0.000 2.443 109 K HA 0.556 4.870 4.320 -0.009 0.000 0.251 109 K C -1.338 175.325 176.600 0.105 0.000 0.972 109 K CA -1.216 55.151 56.287 0.133 0.000 0.833 109 K CB 2.437 34.991 32.500 0.090 0.000 1.317 109 K HN 0.238 nan 8.250 nan 0.000 0.441 110 V N 2.017 121.977 119.914 0.076 0.000 2.585 110 V HA 0.022 4.136 4.120 -0.009 0.000 0.296 110 V C 0.408 176.536 176.094 0.057 0.000 1.035 110 V CA 0.208 62.542 62.300 0.058 0.000 1.084 110 V CB 1.146 32.986 31.823 0.029 0.000 0.953 110 V HN 0.725 nan 8.190 nan 0.000 0.483 111 S N 2.728 118.473 115.700 0.075 0.000 2.686 111 S HA 0.739 5.204 4.470 -0.009 0.000 0.270 111 S C 0.843 175.441 174.600 -0.002 0.000 1.194 111 S CA 0.334 58.585 58.200 0.085 0.000 0.990 111 S CB 1.303 64.635 63.200 0.219 0.000 1.029 111 S HN 1.572 nan 8.310 nan 0.000 0.560 112 G N 0.374 109.149 108.800 -0.042 0.000 2.574 112 G HA2 0.185 4.140 3.960 -0.009 0.000 0.286 112 G HA3 0.185 4.140 3.960 -0.009 0.000 0.286 112 G C 0.559 175.411 174.900 -0.079 0.000 1.212 112 G CA -0.160 44.870 45.100 -0.116 0.000 0.979 112 G HN 2.117 nan 8.290 nan 0.000 0.557 113 G N -2.570 106.177 108.800 -0.090 0.000 2.741 113 G HA2 0.242 4.197 3.960 -0.009 0.000 0.222 113 G HA3 0.242 4.197 3.960 -0.009 0.000 0.222 113 G C -0.279 174.582 174.900 -0.065 0.000 1.364 113 G CA 0.148 45.206 45.100 -0.071 0.000 0.866 113 G HN 1.701 nan 8.290 nan 0.000 0.555 114 L N 0.374 121.575 121.223 -0.037 0.000 2.439 114 L HA 0.486 4.820 4.340 -0.009 0.000 0.261 114 L C 1.312 178.207 176.870 0.042 0.000 1.153 114 L CA -0.458 54.395 54.840 0.021 0.000 0.808 114 L CB 0.585 42.657 42.059 0.022 0.000 1.126 114 L HN 0.789 nan 8.230 nan 0.000 0.460 115 H N 1.186 120.277 119.070 0.034 0.000 3.201 115 H HA 0.221 4.771 4.556 -0.009 0.000 0.301 115 H C 1.118 176.392 175.328 -0.090 0.000 0.948 115 H CA 1.884 57.931 56.048 -0.002 0.000 1.369 115 H CB 0.118 29.992 29.762 0.187 0.000 1.293 115 H HN 0.790 nan 8.280 nan 0.000 0.575 116 G N 2.498 111.028 108.800 -0.449 0.000 2.622 116 G HA2 -0.391 3.563 3.960 -0.009 0.000 0.307 116 G HA3 -0.391 3.563 3.960 -0.009 0.000 0.307 116 G C 1.354 176.211 174.900 -0.071 0.000 1.226 116 G CA 1.719 46.654 45.100 -0.275 0.000 0.997 116 G HN 1.311 nan 8.290 nan 0.000 0.551 117 V N -0.882 119.039 119.914 0.012 0.000 3.041 117 V HA 0.426 4.541 4.120 -0.009 0.000 0.260 117 V C 2.630 178.682 176.094 -0.070 0.000 1.105 117 V CA 2.024 64.325 62.300 0.001 0.000 1.125 117 V CB -0.604 31.221 31.823 0.003 0.000 0.730 117 V HN 2.916 nan 8.190 nan 0.000 0.479 118 G N 0.064 108.819 108.800 -0.075 0.000 2.363 118 G HA2 -0.334 3.620 3.960 -0.009 0.000 0.238 118 G HA3 -0.334 3.620 3.960 -0.009 0.000 0.238 118 G C 1.289 176.089 174.900 -0.166 0.000 1.062 118 G CA 0.893 45.940 45.100 -0.088 0.000 0.629 118 G HN 1.409 nan 8.290 nan 0.000 0.514 119 A N 1.081 123.741 122.820 -0.267 0.000 1.908 119 A HA 0.106 4.421 4.320 -0.009 0.000 0.218 119 A C 2.727 180.086 177.584 -0.375 0.000 1.181 119 A CA 3.217 54.995 52.037 -0.430 0.000 0.627 119 A CB -0.894 17.554 19.000 -0.919 0.000 0.818 119 A HN 1.739 nan 8.150 nan 0.000 0.445 120 S N -0.611 114.890 115.700 -0.332 0.000 2.423 120 S HA -0.065 4.399 4.470 -0.009 0.000 0.231 120 S C 1.645 176.129 174.600 -0.193 0.000 1.014 120 S CA 1.215 59.272 58.200 -0.238 0.000 0.965 120 S CB -0.648 62.444 63.200 -0.180 0.000 0.785 120 S HN 0.242 nan 8.310 nan 0.000 0.495 121 V N 1.551 121.353 119.914 -0.186 0.000 2.453 121 V HA -0.078 4.036 4.120 -0.009 0.000 0.247 121 V C 2.594 178.593 176.094 -0.158 0.000 1.048 121 V CA 1.322 63.499 62.300 -0.206 0.000 1.049 121 V CB -0.641 31.084 31.823 -0.163 0.000 0.672 121 V HN 0.449 nan 8.190 nan 0.000 0.457 122 V N 1.054 120.865 119.914 -0.171 0.000 2.358 122 V HA -0.235 3.880 4.120 -0.009 0.000 0.246 122 V C 2.415 178.418 176.094 -0.151 0.000 1.047 122 V CA 2.285 64.459 62.300 -0.209 0.000 1.035 122 V CB -0.925 30.659 31.823 -0.399 0.000 0.658 122 V HN 0.688 nan 8.190 nan 0.000 0.452 123 N N 1.202 119.828 118.700 -0.124 0.000 2.120 123 N HA -0.145 4.589 4.740 -0.009 0.000 0.188 123 N C 1.751 177.242 175.510 -0.032 0.000 1.024 123 N CA 1.969 54.981 53.050 -0.064 0.000 0.852 123 N CB -0.370 38.029 38.487 -0.147 0.000 1.003 123 N HN 0.379 nan 8.380 nan 0.000 0.424 124 A N 0.414 123.189 122.820 -0.075 0.000 1.933 124 A HA -0.006 4.309 4.320 -0.009 0.000 0.218 124 A C 1.989 179.558 177.584 -0.024 0.000 1.175 124 A CA 1.024 53.025 52.037 -0.061 0.000 0.628 124 A CB -0.614 18.308 19.000 -0.131 0.000 0.814 124 A HN 0.386 nan 8.150 nan 0.000 0.444 125 L N 0.069 121.286 121.223 -0.010 0.000 2.653 125 L HA 0.170 4.504 4.340 -0.009 0.000 0.232 125 L C -0.194 176.762 176.870 0.143 0.000 1.169 125 L CA -0.250 54.630 54.840 0.067 0.000 0.951 125 L CB 0.027 42.164 42.059 0.129 0.000 1.181 125 L HN 0.109 nan 8.230 nan 0.000 0.460 126 S N -0.620 115.136 115.700 0.093 0.000 2.500 126 S HA 0.142 4.606 4.470 -0.009 0.000 0.301 126 S C 0.907 175.562 174.600 0.092 0.000 1.092 126 S CA -0.648 57.610 58.200 0.098 0.000 1.030 126 S CB 2.608 65.880 63.200 0.120 0.000 1.031 126 S HN 0.236 nan 8.310 nan 0.000 0.483 127 E N 2.281 122.518 120.200 0.062 0.000 2.085 127 E HA -0.099 4.246 4.350 -0.009 0.000 0.194 127 E C -0.135 176.626 176.600 0.269 0.000 0.994 127 E CA 1.180 57.663 56.400 0.139 0.000 0.801 127 E CB 0.189 29.977 29.700 0.145 0.000 0.743 127 E HN 0.724 nan 8.360 nan 0.000 0.453 128 W N -1.170 120.223 121.300 0.155 0.000 3.213 128 W HA 0.533 5.188 4.660 -0.009 0.000 0.318 128 W C -1.766 174.885 176.519 0.220 0.000 1.248 128 W CA -0.940 56.502 57.345 0.161 0.000 1.187 128 W CB 0.720 30.248 29.460 0.114 0.000 1.403 128 W HN -0.378 nan 8.180 nan 0.000 0.556 129 T N 1.875 116.793 114.554 0.607 0.000 2.971 129 T HA 0.472 4.816 4.350 -0.009 0.000 0.304 129 T C -1.203 173.821 174.700 0.539 0.000 1.038 129 T CA -0.439 61.971 62.100 0.518 0.000 1.007 129 T CB 2.407 71.511 68.868 0.394 0.000 1.055 129 T HN 0.328 nan 8.240 nan 0.000 0.451 130 V N 3.437 123.630 119.914 0.465 0.000 2.444 130 V HA 0.565 4.679 4.120 -0.009 0.000 0.294 130 V C -0.481 175.709 176.094 0.161 0.000 1.022 130 V CA -0.716 61.740 62.300 0.261 0.000 0.850 130 V CB 1.905 33.886 31.823 0.262 0.000 0.992 130 V HN 0.721 nan 8.190 nan 0.000 0.426 131 V N 4.801 124.736 119.914 0.036 0.000 2.384 131 V HA 0.492 4.606 4.120 -0.009 0.000 0.287 131 V C -0.200 175.891 176.094 -0.005 0.000 1.020 131 V CA -0.567 61.720 62.300 -0.022 0.000 0.850 131 V CB 1.750 33.462 31.823 -0.185 0.000 0.987 131 V HN 0.925 nan 8.190 nan 0.000 0.436 132 E N 3.389 123.609 120.200 0.033 0.000 2.187 132 E HA 0.673 5.018 4.350 -0.009 0.000 0.268 132 E C -1.438 175.108 176.600 -0.090 0.000 0.896 132 E CA -0.604 55.787 56.400 -0.015 0.000 0.766 132 E CB 2.720 32.439 29.700 0.033 0.000 1.142 132 E HN 0.423 nan 8.360 nan 0.000 0.408 133 V N 3.791 123.618 119.914 -0.146 0.000 2.531 133 V HA 0.359 4.473 4.120 -0.009 0.000 0.301 133 V C -1.093 174.887 176.094 -0.190 0.000 1.034 133 V CA -0.786 61.468 62.300 -0.077 0.000 0.865 133 V CB 0.896 32.724 31.823 0.008 0.000 0.995 133 V HN 0.565 nan 8.190 nan 0.000 0.424 134 F N 4.638 124.637 119.950 0.081 0.000 2.334 134 F HA 0.732 5.253 4.527 -0.009 0.000 0.367 134 F C 0.389 176.243 175.800 0.090 0.000 1.115 134 F CA -0.339 57.694 58.000 0.054 0.000 1.116 134 F CB 0.934 39.908 39.000 -0.042 0.000 1.230 134 F HN 0.323 nan 8.300 nan 0.000 0.484 135 R N 2.110 122.762 120.500 0.254 0.000 2.535 135 R HA 0.264 4.598 4.340 -0.009 0.000 0.274 135 R C -0.786 175.621 176.300 0.177 0.000 1.090 135 R CA -0.562 55.648 56.100 0.185 0.000 0.930 135 R CB 1.163 31.537 30.300 0.123 0.000 1.223 135 R HN 0.744 nan 8.270 nan 0.000 0.441 136 E N 2.219 122.489 120.200 0.117 0.000 2.297 136 E HA -0.262 4.083 4.350 -0.009 0.000 0.228 136 E C 0.430 177.083 176.600 0.089 0.000 1.213 136 E CA 0.787 57.243 56.400 0.093 0.000 0.712 136 E CB -1.248 28.505 29.700 0.088 0.000 1.202 136 E HN 1.137 nan 8.360 nan 0.000 0.376 137 G N -0.309 108.543 108.800 0.088 0.000 2.184 137 G HA2 -0.372 3.582 3.960 -0.009 0.000 0.264 137 G HA3 -0.372 3.582 3.960 -0.009 0.000 0.264 137 G C 0.205 175.136 174.900 0.052 0.000 0.975 137 G CA 1.057 46.198 45.100 0.068 0.000 0.642 137 G HN 0.319 nan 8.290 nan 0.000 0.536 138 K N -0.737 119.684 120.400 0.035 0.000 2.400 138 K HA 0.641 4.956 4.320 -0.009 0.000 0.246 138 K C -0.604 175.923 176.600 -0.122 0.000 0.995 138 K CA -0.911 55.316 56.287 -0.101 0.000 0.840 138 K CB 1.757 34.063 32.500 -0.324 0.000 1.293 138 K HN 0.336 nan 8.250 nan 0.000 0.445 139 H N 2.120 120.990 119.070 -0.334 0.000 2.595 139 H HA 0.254 4.805 4.556 -0.009 0.000 0.313 139 H C -0.755 174.274 175.328 -0.498 0.000 1.023 139 H CA -0.719 55.058 56.048 -0.451 0.000 1.218 139 H CB 0.494 30.098 29.762 -0.264 0.000 1.403 139 H HN 0.507 nan 8.280 nan 0.000 0.477 140 H N 4.188 123.226 119.070 -0.053 0.000 2.525 140 H HA 0.383 4.934 4.556 -0.009 0.000 0.340 140 H C -0.172 175.096 175.328 -0.099 0.000 1.168 140 H CA -0.835 55.157 56.048 -0.093 0.000 1.247 140 H CB 2.031 31.743 29.762 -0.083 0.000 1.568 140 H HN 0.573 nan 8.280 nan 0.000 0.536 141 R N 1.665 122.163 120.500 -0.003 0.000 2.584 141 R HA 0.463 4.797 4.340 -0.009 0.000 0.276 141 R C -1.879 174.351 176.300 -0.116 0.000 1.046 141 R CA -0.599 55.459 56.100 -0.071 0.000 0.906 141 R CB 2.020 32.242 30.300 -0.131 0.000 1.215 141 R HN 0.700 nan 8.270 nan 0.000 0.449 142 I N 2.737 123.199 120.570 -0.181 0.000 2.656 142 I HA 0.679 4.844 4.170 -0.009 0.000 0.292 142 I C -1.615 174.189 176.117 -0.522 0.000 1.144 142 I CA -0.542 60.544 61.300 -0.356 0.000 1.038 142 I CB 2.153 39.929 38.000 -0.373 0.000 1.244 142 I HN 0.832 nan 8.210 nan 0.000 0.420 143 A N 6.462 128.924 122.820 -0.596 0.000 2.365 143 A HA 0.882 5.196 4.320 -0.009 0.000 0.318 143 A C -1.622 175.612 177.584 -0.583 0.000 1.091 143 A CA -0.341 51.430 52.037 -0.443 0.000 0.763 143 A CB 0.903 19.795 19.000 -0.180 0.000 1.248 143 A HN 0.609 nan 8.150 nan 0.000 0.442 144 F N 0.131 120.133 119.950 0.088 0.000 2.679 144 F HA 0.839 5.361 4.527 -0.009 0.000 0.341 144 F C 0.595 176.487 175.800 0.153 0.000 1.095 144 F CA -0.710 57.347 58.000 0.096 0.000 1.004 144 F CB 2.187 41.238 39.000 0.086 0.000 1.388 144 F HN 0.516 nan 8.300 nan 0.000 0.505 145 S N -0.043 115.870 115.700 0.354 0.000 2.605 145 S HA 0.388 4.853 4.470 -0.009 0.000 0.279 145 S C -0.766 173.947 174.600 0.188 0.000 1.166 145 S CA -0.877 57.482 58.200 0.265 0.000 0.975 145 S CB 0.548 63.878 63.200 0.216 0.000 1.111 145 S HN 0.694 nan 8.310 nan 0.000 0.465 146 R N 3.065 123.655 120.500 0.151 0.000 3.405 146 R HA -0.235 4.099 4.340 -0.009 0.000 0.258 146 R C 1.166 177.505 176.300 0.065 0.000 1.030 146 R CA 1.011 57.165 56.100 0.090 0.000 0.691 146 R CB -2.125 28.223 30.300 0.080 0.000 1.093 146 R HN 1.693 nan 8.270 nan 0.000 0.448 147 G N -1.216 107.622 108.800 0.063 0.000 2.199 147 G HA2 -0.299 3.655 3.960 -0.009 0.000 0.254 147 G HA3 -0.299 3.655 3.960 -0.009 0.000 0.254 147 G C -0.065 174.884 174.900 0.081 0.000 0.982 147 G CA 0.528 45.642 45.100 0.023 0.000 0.632 147 G HN 0.437 nan 8.290 nan 0.000 0.529 148 E N 0.048 120.340 120.200 0.154 0.000 2.207 148 E HA 0.541 4.886 4.350 -0.009 0.000 0.270 148 E C -0.064 176.708 176.600 0.287 0.000 0.927 148 E CA -0.904 55.605 56.400 0.182 0.000 0.799 148 E CB 2.626 32.397 29.700 0.118 0.000 1.172 148 E HN 0.099 nan 8.360 nan 0.000 0.404 149 V N 2.384 122.456 119.914 0.263 0.000 2.521 149 V HA -0.025 4.090 4.120 -0.009 0.000 0.286 149 V C 1.495 177.620 176.094 0.052 0.000 1.034 149 V CA 0.812 63.209 62.300 0.161 0.000 1.045 149 V CB 0.593 32.469 31.823 0.089 0.000 0.974 149 V HN 0.903 nan 8.190 nan 0.000 0.480 150 T N 1.108 115.655 114.554 -0.013 0.000 3.034 150 T HA 0.210 4.555 4.350 -0.009 0.000 0.248 150 T C 0.461 175.122 174.700 -0.064 0.000 1.040 150 T CA -0.024 62.068 62.100 -0.014 0.000 1.107 150 T CB 0.378 69.252 68.868 0.010 0.000 0.932 150 T HN 0.449 nan 8.240 nan 0.000 0.474 151 E N 2.147 122.267 120.200 -0.133 0.000 2.373 151 E HA 0.496 4.841 4.350 -0.009 0.000 0.251 151 E C -2.972 173.522 176.600 -0.177 0.000 0.923 151 E CA -2.505 53.813 56.400 -0.137 0.000 0.798 151 E CB 1.897 31.512 29.700 -0.142 0.000 1.303 151 E HN 0.162 nan 8.360 nan 0.000 0.412 152 P HA -0.103 nan 4.420 nan 0.000 0.267 152 P C -0.388 176.845 177.300 -0.111 0.000 1.195 152 P CA -0.429 62.609 63.100 -0.103 0.000 0.773 152 P CB 0.454 32.120 31.700 -0.056 0.000 0.837 153 L N 3.382 124.549 121.223 -0.092 0.000 2.559 153 L HA 0.086 4.420 4.340 -0.009 0.000 0.282 153 L C 0.679 177.528 176.870 -0.035 0.000 1.232 153 L CA 1.093 55.892 54.840 -0.068 0.000 0.885 153 L CB -0.475 41.558 42.059 -0.042 0.000 1.131 153 L HN 0.487 nan 8.230 nan 0.000 0.498 154 R N 2.838 123.325 120.500 -0.022 0.000 2.692 154 R HA 0.615 4.949 4.340 -0.009 0.000 0.269 154 R C -1.913 174.371 176.300 -0.026 0.000 1.030 154 R CA -1.107 54.982 56.100 -0.020 0.000 0.882 154 R CB 0.883 31.147 30.300 -0.060 0.000 1.250 154 R HN 0.277 nan 8.270 nan 0.000 0.465 155 V N 2.696 122.573 119.914 -0.061 0.000 2.461 155 V HA 0.108 4.222 4.120 -0.009 0.000 0.275 155 V C 1.187 177.167 176.094 -0.191 0.000 1.047 155 V CA -0.074 62.120 62.300 -0.177 0.000 0.955 155 V CB 1.433 33.150 31.823 -0.177 0.000 0.988 155 V HN 0.699 nan 8.190 nan 0.000 0.471 156 V N 2.138 121.882 119.914 -0.283 0.000 3.660 156 V HA 0.766 4.880 4.120 -0.009 0.000 0.276 156 V C 0.703 176.644 176.094 -0.256 0.000 1.317 156 V CA 0.867 62.988 62.300 -0.298 0.000 1.097 156 V CB -0.202 31.358 31.823 -0.438 0.000 0.863 156 V HN 1.022 nan 8.190 nan 0.000 0.438 157 G N -0.315 108.357 108.800 -0.214 0.000 2.317 157 G HA2 0.374 4.329 3.960 -0.009 0.000 0.293 157 G HA3 0.374 4.329 3.960 -0.009 0.000 0.293 157 G C -1.712 173.164 174.900 -0.040 0.000 1.287 157 G CA -0.733 44.309 45.100 -0.097 0.000 0.850 157 G HN 0.264 nan 8.290 nan 0.000 0.515 158 E N -0.515 119.698 120.200 0.021 0.000 2.250 158 E HA 0.594 4.939 4.350 -0.009 0.000 0.269 158 E C 0.060 176.736 176.600 0.127 0.000 1.018 158 E CA -0.543 55.883 56.400 0.043 0.000 0.873 158 E CB 2.039 31.756 29.700 0.028 0.000 1.134 158 E HN 0.739 nan 8.360 nan 0.000 0.403 159 A N 3.119 126.018 122.820 0.133 0.000 2.301 159 A HA 0.388 4.703 4.320 -0.009 0.000 0.298 159 A C -1.858 175.789 177.584 0.106 0.000 1.185 159 A CA -1.290 50.865 52.037 0.197 0.000 0.830 159 A CB -0.139 18.997 19.000 0.228 0.000 1.112 159 A HN 0.416 nan 8.150 nan 0.000 0.508 160 P HA 0.063 nan 4.420 nan 0.000 0.278 160 P C 0.388 177.699 177.300 0.018 0.000 1.268 160 P CA 0.004 63.123 63.100 0.030 0.000 0.813 160 P CB 0.205 31.905 31.700 0.000 0.000 1.180 161 R N -2.621 117.883 120.500 0.006 0.000 3.569 161 R HA -0.195 4.139 4.340 -0.009 0.000 0.584 161 R C 0.623 176.930 176.300 0.011 0.000 0.241 161 R CA 1.161 57.261 56.100 -0.001 0.000 1.805 161 R CB -2.393 27.896 30.300 -0.017 0.000 0.922 161 R HN 0.574 nan 8.270 nan 0.000 0.601 162 G N 0.333 109.138 108.800 0.008 0.000 3.518 162 G HA2 0.062 4.017 3.960 -0.009 0.000 0.273 162 G HA3 0.062 4.017 3.960 -0.009 0.000 0.273 162 G C 0.111 175.022 174.900 0.019 0.000 1.199 162 G CA 0.035 45.148 45.100 0.020 0.000 0.899 162 G HN 0.587 nan 8.290 nan 0.000 0.533 163 K N 1.749 122.148 120.400 -0.002 0.000 2.453 163 K HA 0.224 4.538 4.320 -0.009 0.000 0.280 163 K C -0.155 176.464 176.600 0.033 0.000 1.045 163 K CA 0.321 56.584 56.287 -0.039 0.000 1.059 163 K CB 0.127 32.540 32.500 -0.145 0.000 0.901 163 K HN 0.220 nan 8.250 nan 0.000 0.475 164 T N 0.875 115.453 114.554 0.039 0.000 2.909 164 T HA 0.826 5.171 4.350 -0.009 0.000 0.299 164 T C -0.080 174.683 174.700 0.105 0.000 1.073 164 T CA -0.381 61.790 62.100 0.119 0.000 0.999 164 T CB 2.036 70.959 68.868 0.092 0.000 1.098 164 T HN 0.781 nan 8.240 nan 0.000 0.477 165 G N 0.529 109.443 108.800 0.189 0.000 2.359 165 G HA2 0.469 4.423 3.960 -0.009 0.000 0.293 165 G HA3 0.469 4.423 3.960 -0.009 0.000 0.293 165 G C -1.327 173.737 174.900 0.273 0.000 1.300 165 G CA -0.625 44.578 45.100 0.171 0.000 0.888 165 G HN 0.924 nan 8.290 nan 0.000 0.541 166 T N -0.074 114.609 114.554 0.216 0.000 2.876 166 T HA 0.732 5.077 4.350 -0.009 0.000 0.289 166 T C -0.314 174.518 174.700 0.219 0.000 1.014 166 T CA -0.589 61.638 62.100 0.213 0.000 0.986 166 T CB 2.087 71.048 68.868 0.155 0.000 1.021 166 T HN 0.690 nan 8.240 nan 0.000 0.458 167 R N 2.139 122.777 120.500 0.231 0.000 2.451 167 R HA 0.657 4.992 4.340 -0.009 0.000 0.307 167 R C -1.739 174.675 176.300 0.189 0.000 0.965 167 R CA -0.458 55.774 56.100 0.220 0.000 0.865 167 R CB 0.945 31.416 30.300 0.284 0.000 1.174 167 R HN 0.464 nan 8.270 nan 0.000 0.455 168 V N 3.601 123.633 119.914 0.198 0.000 2.459 168 V HA 0.503 4.617 4.120 -0.009 0.000 0.295 168 V C -0.341 175.922 176.094 0.282 0.000 1.029 168 V CA -0.515 61.916 62.300 0.219 0.000 0.874 168 V CB 2.016 33.976 31.823 0.228 0.000 0.985 168 V HN 0.800 nan 8.190 nan 0.000 0.438 169 T N 6.081 120.824 114.554 0.316 0.000 2.848 169 T HA 0.789 5.133 4.350 -0.009 0.000 0.285 169 T C -0.789 174.107 174.700 0.326 0.000 0.995 169 T CA -0.301 61.988 62.100 0.316 0.000 0.970 169 T CB 1.121 70.214 68.868 0.375 0.000 0.976 169 T HN 0.616 nan 8.240 nan 0.000 0.441 170 F N 0.242 120.107 119.950 -0.142 0.000 2.686 170 F HA 0.900 5.422 4.527 -0.010 0.000 0.311 170 F C -1.329 174.107 175.800 -0.607 0.000 1.128 170 F CA -1.391 56.360 58.000 -0.416 0.000 0.946 170 F CB 1.718 40.634 39.000 -0.140 0.000 1.336 170 F HN 0.341 nan 8.300 nan 0.000 0.457 171 K N 2.824 122.725 120.400 -0.832 0.000 2.640 171 K HA 0.570 4.884 4.320 -0.009 0.000 0.245 171 K C -3.180 173.235 176.600 -0.308 0.000 0.962 171 K CA -2.354 53.522 56.287 -0.685 0.000 0.896 171 K CB 1.653 33.585 32.500 -0.946 0.000 1.147 171 K HN 0.298 nan 8.250 nan 0.000 0.445 172 P HA -0.085 nan 4.420 nan 0.000 0.263 172 P C -0.813 176.510 177.300 0.039 0.000 1.175 172 P CA 0.111 63.084 63.100 -0.212 0.000 0.761 172 P CB 0.437 31.480 31.700 -1.095 0.000 0.794 173 D N 4.625 125.148 120.400 0.206 0.000 2.382 173 D HA 0.015 4.650 4.640 -0.009 0.000 0.259 173 D C -1.563 174.888 176.300 0.251 0.000 1.224 173 D CA -1.721 52.391 54.000 0.186 0.000 0.894 173 D CB 0.363 41.240 40.800 0.128 0.000 1.127 173 D HN 0.174 nan 8.370 nan 0.000 0.487 174 P HA -0.076 nan 4.420 nan 0.000 0.226 174 P C 0.902 178.264 177.300 0.103 0.000 1.153 174 P CA 0.566 63.766 63.100 0.166 0.000 0.777 174 P CB 0.208 31.980 31.700 0.120 0.000 0.794 175 E N -0.507 119.734 120.200 0.069 0.000 2.338 175 E HA -0.113 4.232 4.350 -0.009 0.000 0.197 175 E C 1.375 177.951 176.600 -0.040 0.000 1.007 175 E CA 0.829 57.240 56.400 0.020 0.000 0.849 175 E CB -0.189 29.524 29.700 0.021 0.000 0.774 175 E HN 0.249 nan 8.360 nan 0.000 0.506 176 I N -1.425 119.092 120.570 -0.089 0.000 3.971 176 I HA 0.005 4.170 4.170 -0.009 0.000 0.303 176 I C 0.852 176.737 176.117 -0.386 0.000 1.233 176 I CA 0.020 61.137 61.300 -0.305 0.000 1.346 176 I CB 0.309 37.990 38.000 -0.531 0.000 1.273 176 I HN 0.005 nan 8.210 nan 0.000 0.448 177 F N 1.290 121.278 119.950 0.064 0.000 2.695 177 F HA 0.425 4.946 4.527 -0.010 0.000 0.303 177 F C 1.611 177.438 175.800 0.045 0.000 1.091 177 F CA 0.338 58.396 58.000 0.096 0.000 1.300 177 F CB 0.091 39.241 39.000 0.250 0.000 1.071 177 F HN 0.120 nan 8.300 nan 0.000 0.578 178 G N 2.127 111.022 108.800 0.158 0.000 2.552 178 G HA2 -0.430 3.524 3.960 -0.009 0.000 0.265 178 G HA3 -0.430 3.524 3.960 -0.009 0.000 0.265 178 G C 0.490 175.433 174.900 0.073 0.000 1.234 178 G CA 0.306 45.459 45.100 0.088 0.000 0.944 178 G HN 0.471 nan 8.290 nan 0.000 0.568 179 N N 0.672 119.385 118.700 0.022 0.000 2.421 179 N HA 0.216 4.950 4.740 -0.009 0.000 0.201 179 N C 0.963 176.419 175.510 -0.091 0.000 1.198 179 N CA 0.241 53.283 53.050 -0.013 0.000 0.838 179 N CB -0.177 38.302 38.487 -0.014 0.000 1.011 179 N HN 0.719 nan 8.380 nan 0.000 0.463 180 L N 0.029 121.161 121.223 -0.152 0.000 2.506 180 L HA 0.129 4.464 4.340 -0.009 0.000 0.281 180 L C 0.667 177.128 176.870 -0.680 0.000 1.228 180 L CA 0.173 54.741 54.840 -0.452 0.000 0.850 180 L CB 0.228 41.891 42.059 -0.659 0.000 1.110 180 L HN 0.221 nan 8.230 nan 0.000 0.496 181 R N 1.215 121.288 120.500 -0.713 0.000 2.808 181 R HA 0.482 4.816 4.340 -0.009 0.000 0.272 181 R C -1.090 174.888 176.300 -0.536 0.000 0.995 181 R CA -0.683 55.103 56.100 -0.524 0.000 0.917 181 R CB 1.268 31.462 30.300 -0.176 0.000 1.217 181 R HN 0.181 nan 8.270 nan 0.000 0.471 182 F N 0.950 120.811 119.950 -0.148 0.000 2.518 182 F HA 0.084 4.605 4.527 -0.010 0.000 0.359 182 F C 0.958 176.801 175.800 0.072 0.000 1.118 182 F CA 0.627 58.598 58.000 -0.049 0.000 1.287 182 F CB 0.571 39.548 39.000 -0.037 0.000 1.132 182 F HN 0.260 nan 8.300 nan 0.000 0.587 183 D N 4.698 125.393 120.400 0.491 0.000 2.329 183 D HA 0.244 4.878 4.640 -0.009 0.000 0.232 183 D C -1.929 174.413 176.300 0.071 0.000 1.088 183 D CA -2.399 51.711 54.000 0.183 0.000 0.835 183 D CB 1.767 42.577 40.800 0.017 0.000 1.078 183 D HN 0.102 nan 8.370 nan 0.000 0.495 184 P HA -0.129 nan 4.420 nan 0.000 0.216 184 P C 1.325 178.517 177.300 -0.181 0.000 1.153 184 P CA 1.034 64.147 63.100 0.021 0.000 0.858 184 P CB 0.364 32.196 31.700 0.220 0.000 0.789 185 S N -0.306 115.332 115.700 -0.103 0.000 2.365 185 S HA -0.210 4.255 4.470 -0.009 0.000 0.225 185 S C 1.739 176.225 174.600 -0.191 0.000 1.039 185 S CA 1.528 59.655 58.200 -0.122 0.000 1.033 185 S CB -0.692 62.459 63.200 -0.082 0.000 0.887 185 S HN 0.313 nan 8.310 nan 0.000 0.447 186 K N 0.648 120.910 120.400 -0.230 0.000 2.057 186 K HA 0.063 4.377 4.320 -0.009 0.000 0.206 186 K C 2.069 178.503 176.600 -0.276 0.000 1.050 186 K CA 1.079 57.213 56.287 -0.256 0.000 0.935 186 K CB -0.341 31.901 32.500 -0.431 0.000 0.715 186 K HN 0.320 nan 8.250 nan 0.000 0.439 187 I N 0.978 121.270 120.570 -0.463 0.000 2.179 187 I HA -0.298 3.866 4.170 -0.009 0.000 0.242 187 I C 2.488 178.233 176.117 -0.620 0.000 1.088 187 I CA 1.337 62.171 61.300 -0.776 0.000 1.357 187 I CB -0.241 37.087 38.000 -1.120 0.000 1.051 187 I HN 0.145 nan 8.210 nan 0.000 0.409 188 R N 0.601 120.690 120.500 -0.686 0.000 2.096 188 R HA -0.147 4.188 4.340 -0.009 0.000 0.235 188 R C 2.440 178.434 176.300 -0.509 0.000 1.127 188 R CA 1.457 57.197 56.100 -0.600 0.000 0.968 188 R CB -0.440 29.704 30.300 -0.259 0.000 0.861 188 R HN 0.389 nan 8.270 nan 0.000 0.440 189 A N 1.154 123.796 122.820 -0.297 0.000 1.902 189 A HA -0.218 4.096 4.320 -0.009 0.000 0.217 189 A C 2.126 179.595 177.584 -0.192 0.000 1.181 189 A CA 1.639 53.560 52.037 -0.193 0.000 0.623 189 A CB -0.375 18.567 19.000 -0.097 0.000 0.818 189 A HN 0.202 nan 8.150 nan 0.000 0.443 190 R N -0.997 119.424 120.500 -0.131 0.000 2.115 190 R HA 0.019 4.353 4.340 -0.009 0.000 0.226 190 R C 1.638 177.828 176.300 -0.185 0.000 1.100 190 R CA 1.060 57.127 56.100 -0.055 0.000 0.980 190 R CB -0.480 29.908 30.300 0.147 0.000 0.875 190 R HN 0.338 nan 8.270 nan 0.000 0.445 191 L N 0.774 121.790 121.223 -0.344 0.000 2.056 191 L HA 0.020 4.354 4.340 -0.009 0.000 0.207 191 L C 2.508 178.957 176.870 -0.702 0.000 1.078 191 L CA 1.850 56.380 54.840 -0.517 0.000 0.749 191 L CB -0.798 40.801 42.059 -0.767 0.000 0.901 191 L HN 0.225 nan 8.230 nan 0.000 0.433 192 R N -0.334 119.638 120.500 -0.880 0.000 2.081 192 R HA -0.195 4.139 4.340 -0.009 0.000 0.235 192 R C 2.244 178.181 176.300 -0.605 0.000 1.131 192 R CA 1.626 57.318 56.100 -0.679 0.000 0.960 192 R CB -0.159 29.884 30.300 -0.428 0.000 0.856 192 R HN 0.437 nan 8.270 nan 0.000 0.436 193 E N -0.316 119.642 120.200 -0.403 0.000 2.023 193 E HA -0.181 4.164 4.350 -0.009 0.000 0.196 193 E C 1.879 178.314 176.600 -0.275 0.000 1.003 193 E CA 1.852 58.063 56.400 -0.314 0.000 0.809 193 E CB 0.034 29.670 29.700 -0.106 0.000 0.755 193 E HN 0.219 nan 8.360 nan 0.000 0.449 194 V N 1.356 121.137 119.914 -0.222 0.000 2.324 194 V HA -0.325 3.790 4.120 -0.009 0.000 0.250 194 V C 2.453 178.461 176.094 -0.143 0.000 1.060 194 V CA 1.932 64.139 62.300 -0.155 0.000 1.042 194 V CB -0.941 30.810 31.823 -0.120 0.000 0.650 194 V HN 0.463 nan 8.190 nan 0.000 0.450 195 A N -1.352 121.341 122.820 -0.211 0.000 1.940 195 A HA -0.257 4.057 4.320 -0.009 0.000 0.219 195 A C 2.091 179.599 177.584 -0.126 0.000 1.176 195 A CA 2.046 53.981 52.037 -0.170 0.000 0.631 195 A CB -0.774 18.102 19.000 -0.207 0.000 0.814 195 A HN 0.652 nan 8.150 nan 0.000 0.446 196 Y N -0.945 119.258 120.300 -0.163 0.000 2.220 196 Y HA -0.094 4.451 4.550 -0.008 0.000 0.291 196 Y C 2.056 177.921 175.900 -0.058 0.000 1.129 196 Y CA 0.289 58.304 58.100 -0.142 0.000 1.161 196 Y CB 0.041 38.269 38.460 -0.387 0.000 0.997 196 Y HN 0.157 nan 8.280 nan 0.000 0.522 197 L N -0.603 120.652 121.223 0.053 0.000 2.478 197 L HA 0.005 4.339 4.340 -0.009 0.000 0.223 197 L C 0.325 177.201 176.870 0.010 0.000 1.140 197 L CA 0.996 55.836 54.840 -0.001 0.000 0.842 197 L CB -0.456 41.532 42.059 -0.119 0.000 0.953 197 L HN 0.002 nan 8.230 nan 0.000 0.452 198 V N 0.086 120.010 119.914 0.016 0.000 2.464 198 V HA 0.421 4.535 4.120 -0.009 0.000 0.255 198 V C 0.613 176.728 176.094 0.034 0.000 0.946 198 V CA -1.075 61.239 62.300 0.024 0.000 0.988 198 V CB 0.722 32.555 31.823 0.016 0.000 1.210 198 V HN 0.193 nan 8.190 nan 0.000 0.523 199 A N 1.529 124.381 122.820 0.054 0.000 2.584 199 A HA 0.443 4.757 4.320 -0.009 0.000 0.239 199 A C 1.668 179.278 177.584 0.043 0.000 1.043 199 A CA 1.371 53.444 52.037 0.060 0.000 0.756 199 A CB -0.316 18.728 19.000 0.073 0.000 0.963 199 A HN 2.073 nan 8.150 nan 0.000 0.511 200 G N 1.122 109.944 108.800 0.037 0.000 2.234 200 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.235 200 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.235 200 G C 0.322 175.237 174.900 0.024 0.000 0.997 200 G CA 0.114 45.231 45.100 0.028 0.000 0.623 200 G HN 1.206 nan 8.290 nan 0.000 0.514 201 L N 1.641 122.879 121.223 0.024 0.000 2.410 201 L HA 0.473 4.808 4.340 -0.009 0.000 0.273 201 L C 0.494 177.379 176.870 0.025 0.000 1.144 201 L CA -0.099 54.756 54.840 0.025 0.000 0.863 201 L CB 0.841 42.912 42.059 0.021 0.000 1.140 201 L HN 0.256 nan 8.230 nan 0.000 0.463 202 K N 5.631 126.050 120.400 0.032 0.000 2.234 202 K HA 0.503 4.817 4.320 -0.009 0.000 0.277 202 K C -1.489 175.150 176.600 0.065 0.000 1.038 202 K CA -0.611 55.700 56.287 0.041 0.000 0.888 202 K CB 0.908 33.424 32.500 0.027 0.000 1.091 202 K HN 0.531 nan 8.250 nan 0.000 0.467 203 L N 4.520 125.808 121.223 0.108 0.000 2.356 203 L HA 0.419 4.754 4.340 -0.009 0.000 0.277 203 L C -0.967 176.051 176.870 0.246 0.000 0.996 203 L CA -0.913 54.019 54.840 0.153 0.000 0.822 203 L CB 1.991 44.126 42.059 0.127 0.000 1.256 203 L HN 0.276 nan 8.230 nan 0.000 0.413 204 V N 3.077 123.113 119.914 0.203 0.000 2.459 204 V HA 0.420 4.534 4.120 -0.009 0.000 0.295 204 V C -0.707 175.565 176.094 0.297 0.000 1.029 204 V CA -0.564 61.860 62.300 0.207 0.000 0.874 204 V CB 1.771 33.649 31.823 0.092 0.000 0.985 204 V HN 0.539 nan 8.190 nan 0.000 0.438 205 F N 4.178 124.231 119.950 0.173 0.000 2.426 205 F HA 0.583 5.105 4.527 -0.009 0.000 0.348 205 F C 0.046 175.889 175.800 0.071 0.000 1.124 205 F CA -0.241 57.842 58.000 0.138 0.000 1.008 205 F CB 1.192 40.333 39.000 0.235 0.000 1.139 205 F HN 0.458 nan 8.300 nan 0.000 0.452 206 Q N 4.867 124.361 119.800 -0.511 0.000 2.325 206 Q HA 0.177 4.511 4.340 -0.009 0.000 0.270 206 Q C -1.601 173.953 176.000 -0.743 0.000 1.020 206 Q CA -0.814 54.676 55.803 -0.522 0.000 0.785 206 Q CB 1.975 30.587 28.738 -0.209 0.000 1.259 206 Q HN 0.541 nan 8.270 nan 0.000 0.452 207 D N 2.430 122.428 120.400 -0.670 0.000 2.479 207 D HA 0.146 4.780 4.640 -0.009 0.000 0.247 207 D C 0.675 176.885 176.300 -0.151 0.000 1.119 207 D CA -0.323 53.440 54.000 -0.395 0.000 0.922 207 D CB 0.486 41.121 40.800 -0.276 0.000 1.014 207 D HN 0.345 nan 8.370 nan 0.000 0.510 208 R N 1.656 122.085 120.500 -0.117 0.000 2.133 208 R HA -0.225 4.109 4.340 -0.009 0.000 0.247 208 R C 1.752 178.020 176.300 -0.054 0.000 1.151 208 R CA 1.119 57.179 56.100 -0.068 0.000 0.971 208 R CB -0.557 29.717 30.300 -0.043 0.000 0.866 208 R HN 0.633 nan 8.270 nan 0.000 0.447 209 Q N 0.303 120.072 119.800 -0.052 0.000 1.967 209 Q HA -0.222 4.112 4.340 -0.009 0.000 0.210 209 Q C 1.054 176.937 176.000 -0.195 0.000 1.005 209 Q CA 2.154 57.878 55.803 -0.131 0.000 0.862 209 Q CB -0.195 28.450 28.738 -0.155 0.000 0.939 209 Q HN 0.539 nan 8.270 nan 0.000 0.417 210 H N -1.309 117.741 119.070 -0.033 0.000 2.539 210 H HA 0.263 4.814 4.556 -0.009 0.000 0.267 210 H C 0.898 176.200 175.328 -0.044 0.000 0.982 210 H CA 0.604 56.635 56.048 -0.029 0.000 1.146 210 H CB 0.416 30.168 29.762 -0.017 0.000 1.382 210 H HN 0.655 nan 8.280 nan 0.000 0.577 211 G N 0.905 109.719 108.800 0.022 0.000 2.187 211 G HA2 -0.363 3.592 3.960 -0.009 0.000 0.261 211 G HA3 -0.363 3.592 3.960 -0.009 0.000 0.261 211 G C 0.149 175.033 174.900 -0.027 0.000 1.000 211 G CA 0.330 45.421 45.100 -0.015 0.000 0.718 211 G HN 0.399 nan 8.290 nan 0.000 0.519 212 K N -0.069 120.312 120.400 -0.032 0.000 2.090 212 K HA 0.654 4.969 4.320 -0.009 0.000 0.250 212 K C 0.173 176.687 176.600 -0.143 0.000 1.004 212 K CA -0.348 55.900 56.287 -0.065 0.000 0.919 212 K CB 1.214 33.686 32.500 -0.046 0.000 1.045 212 K HN 0.306 nan 8.250 nan 0.000 0.471 213 E N 1.505 121.638 120.200 -0.112 0.000 2.388 213 E HA 0.114 4.459 4.350 -0.009 0.000 0.289 213 E C -1.973 174.582 176.600 -0.075 0.000 0.944 213 E CA -0.377 55.950 56.400 -0.121 0.000 0.792 213 E CB 1.784 31.425 29.700 -0.099 0.000 1.239 213 E HN 0.498 nan 8.360 nan 0.000 0.412 214 E N 2.692 122.870 120.200 -0.038 0.000 2.293 214 E HA 0.467 4.812 4.350 -0.009 0.000 0.270 214 E C -1.905 174.536 176.600 -0.264 0.000 0.879 214 E CA -0.708 55.590 56.400 -0.169 0.000 0.756 214 E CB 2.067 31.664 29.700 -0.171 0.000 1.208 214 E HN 0.196 nan 8.360 nan 0.000 0.428 215 V N 4.516 124.181 119.914 -0.415 0.000 2.435 215 V HA 0.516 4.630 4.120 -0.009 0.000 0.290 215 V C -0.780 174.965 176.094 -0.582 0.000 1.030 215 V CA -0.545 61.567 62.300 -0.313 0.000 0.881 215 V CB 0.865 32.592 31.823 -0.161 0.000 0.983 215 V HN 0.590 nan 8.190 nan 0.000 0.445 216 F N 5.617 125.537 119.950 -0.049 0.000 2.403 216 F HA 0.724 5.245 4.527 -0.009 0.000 0.355 216 F C -0.210 175.521 175.800 -0.115 0.000 1.119 216 F CA -0.415 57.514 58.000 -0.117 0.000 1.007 216 F CB 1.373 40.283 39.000 -0.150 0.000 1.194 216 F HN 0.238 nan 8.300 nan 0.000 0.443 217 L N 3.562 124.779 121.223 -0.009 0.000 2.526 217 L HA 0.559 4.894 4.340 -0.009 0.000 0.263 217 L C -1.933 174.926 176.870 -0.017 0.000 0.943 217 L CA -0.299 54.534 54.840 -0.011 0.000 0.859 217 L CB 2.103 44.156 42.059 -0.010 0.000 1.313 217 L HN 0.414 nan 8.230 nan 0.000 0.406 218 D N 3.789 124.195 120.400 0.010 0.000 2.319 218 D HA 0.179 4.814 4.640 -0.009 0.000 0.237 218 D C 0.278 176.629 176.300 0.085 0.000 1.353 218 D CA -0.404 53.637 54.000 0.068 0.000 0.992 218 D CB 1.670 42.561 40.800 0.152 0.000 1.368 218 D HN 0.404 nan 8.370 nan 0.000 0.564 219 K N 0.723 121.159 120.400 0.060 0.000 2.211 219 K HA -0.066 4.249 4.320 -0.009 0.000 0.204 219 K C 1.710 178.350 176.600 0.066 0.000 1.047 219 K CA 0.804 57.122 56.287 0.053 0.000 0.935 219 K CB -0.005 32.517 32.500 0.035 0.000 0.728 219 K HN 0.441 nan 8.250 nan 0.000 0.452 220 G N 0.689 109.537 108.800 0.080 0.000 2.598 220 G HA2 0.034 3.988 3.960 -0.009 0.000 0.215 220 G HA3 0.034 3.988 3.960 -0.009 0.000 0.215 220 G C 1.070 176.030 174.900 0.100 0.000 1.131 220 G CA 0.719 45.864 45.100 0.075 0.000 0.785 220 G HN 0.443 nan 8.290 nan 0.000 0.539 221 G N 0.060 108.954 108.800 0.156 0.000 2.698 221 G HA2 -0.418 3.537 3.960 -0.009 0.000 0.337 221 G HA3 -0.418 3.537 3.960 -0.009 0.000 0.337 221 G C 1.341 176.341 174.900 0.167 0.000 1.286 221 G CA 1.404 46.622 45.100 0.196 0.000 1.000 221 G HN 0.664 nan 8.290 nan 0.000 0.547 222 V N 1.478 121.471 119.914 0.132 0.000 2.469 222 V HA -0.049 4.065 4.120 -0.009 0.000 0.251 222 V C 3.390 179.505 176.094 0.035 0.000 1.064 222 V CA 3.176 65.541 62.300 0.109 0.000 1.066 222 V CB -1.298 30.575 31.823 0.084 0.000 0.667 222 V HN 1.215 nan 8.190 nan 0.000 0.461 223 A N -0.493 122.346 122.820 0.031 0.000 1.902 223 A HA -0.202 4.112 4.320 -0.009 0.000 0.217 223 A C 2.491 180.055 177.584 -0.034 0.000 1.181 223 A CA 2.246 54.282 52.037 -0.001 0.000 0.623 223 A CB -0.663 18.335 19.000 -0.003 0.000 0.818 223 A HN 0.507 nan 8.150 nan 0.000 0.443 224 S N -1.350 114.330 115.700 -0.034 0.000 2.383 224 S HA -0.070 4.395 4.470 -0.009 0.000 0.227 224 S C 1.641 176.077 174.600 -0.274 0.000 1.026 224 S CA 1.005 59.165 58.200 -0.065 0.000 0.981 224 S CB -0.523 62.724 63.200 0.078 0.000 0.818 224 S HN 0.609 nan 8.310 nan 0.000 0.472 225 F N 2.173 121.660 119.950 -0.772 0.000 2.095 225 F HA -0.235 4.288 4.527 -0.007 0.000 0.298 225 F C 2.487 178.043 175.800 -0.407 0.000 1.104 225 F CA 0.786 58.147 58.000 -1.065 0.000 1.232 225 F CB -0.268 38.268 39.000 -0.773 0.000 0.987 225 F HN 0.260 nan 8.300 nan 0.000 0.475 226 A N 0.358 123.143 122.820 -0.059 0.000 1.883 226 A HA -0.295 4.019 4.320 -0.009 0.000 0.217 226 A C 2.167 179.744 177.584 -0.012 0.000 1.186 226 A CA 2.073 54.081 52.037 -0.048 0.000 0.624 226 A CB -0.891 18.101 19.000 -0.014 0.000 0.822 226 A HN 0.472 nan 8.150 nan 0.000 0.444 227 K N -0.401 119.971 120.400 -0.046 0.000 2.057 227 K HA -0.083 4.232 4.320 -0.009 0.000 0.207 227 K C 2.126 178.698 176.600 -0.046 0.000 1.049 227 K CA 1.200 57.444 56.287 -0.072 0.000 0.931 227 K CB -0.351 32.111 32.500 -0.064 0.000 0.714 227 K HN 0.365 nan 8.250 nan 0.000 0.440 228 A N 1.343 124.166 122.820 0.004 0.000 1.978 228 A HA -0.149 4.166 4.320 -0.009 0.000 0.220 228 A C 2.052 179.696 177.584 0.101 0.000 1.170 228 A CA 1.333 53.415 52.037 0.076 0.000 0.636 228 A CB -0.581 18.500 19.000 0.135 0.000 0.810 228 A HN 0.346 nan 8.150 nan 0.000 0.448 229 L N -1.316 119.981 121.223 0.122 0.000 2.201 229 L HA -0.088 4.246 4.340 -0.009 0.000 0.212 229 L C 2.091 179.010 176.870 0.083 0.000 1.105 229 L CA 0.843 55.788 54.840 0.175 0.000 0.775 229 L CB -0.287 41.913 42.059 0.236 0.000 0.913 229 L HN 0.408 nan 8.230 nan 0.000 0.440 230 A N -0.805 121.896 122.820 -0.198 0.000 3.012 230 A HA 0.115 4.430 4.320 -0.009 0.000 0.295 230 A C 1.406 178.837 177.584 -0.255 0.000 1.338 230 A CA -0.198 51.514 52.037 -0.541 0.000 0.981 230 A CB -0.076 18.343 19.000 -0.969 0.000 1.091 230 A HN 0.217 nan 8.150 nan 0.000 0.602 231 E N 1.093 121.231 120.200 -0.104 0.000 2.012 231 E HA -0.106 4.238 4.350 -0.009 0.000 0.197 231 E C 1.401 177.961 176.600 -0.067 0.000 1.007 231 E CA 1.769 58.136 56.400 -0.055 0.000 0.816 231 E CB -0.253 29.448 29.700 0.002 0.000 0.762 231 E HN 0.452 nan 8.360 nan 0.000 0.451 232 G N 0.287 109.056 108.800 -0.051 0.000 3.286 232 G HA2 0.381 4.335 3.960 -0.009 0.000 0.303 232 G HA3 0.381 4.335 3.960 -0.009 0.000 0.303 232 G C -0.903 173.955 174.900 -0.071 0.000 0.974 232 G CA -0.177 44.896 45.100 -0.046 0.000 1.635 232 G HN 0.089 nan 8.290 nan 0.000 0.535 233 E N 0.711 120.844 120.200 -0.112 0.000 2.378 233 E HA 0.162 4.506 4.350 -0.009 0.000 0.283 233 E C -1.459 175.052 176.600 -0.149 0.000 0.979 233 E CA -0.697 55.618 56.400 -0.142 0.000 0.795 233 E CB 1.500 31.063 29.700 -0.229 0.000 1.221 233 E HN 0.171 nan 8.360 nan 0.000 0.428 234 D N 3.407 123.730 120.400 -0.129 0.000 2.343 234 D HA 0.203 4.837 4.640 -0.009 0.000 0.255 234 D C -0.025 176.190 176.300 -0.142 0.000 1.187 234 D CA 0.101 54.033 54.000 -0.114 0.000 0.875 234 D CB 0.638 41.385 40.800 -0.088 0.000 1.136 234 D HN 0.313 nan 8.370 nan 0.000 0.469 235 L N 2.313 123.450 121.223 -0.144 0.000 2.375 235 L HA 0.125 4.460 4.340 -0.009 0.000 0.271 235 L C 1.611 178.394 176.870 -0.145 0.000 1.107 235 L CA -0.739 53.990 54.840 -0.185 0.000 0.806 235 L CB 0.989 42.929 42.059 -0.200 0.000 1.146 235 L HN 0.250 nan 8.230 nan 0.000 0.447 236 L N 3.333 124.437 121.223 -0.198 0.000 2.240 236 L HA -0.008 4.327 4.340 -0.009 0.000 0.211 236 L C -0.274 176.608 176.870 0.021 0.000 1.106 236 L CA 1.195 55.986 54.840 -0.082 0.000 0.793 236 L CB -0.141 41.895 42.059 -0.037 0.000 0.927 236 L HN 0.630 nan 8.230 nan 0.000 0.446 237 Y N -4.760 115.560 120.300 0.033 0.000 2.376 237 Y HA 0.455 4.999 4.550 -0.010 0.000 0.321 237 Y C 0.562 176.430 175.900 -0.054 0.000 1.189 237 Y CA -1.422 56.674 58.100 -0.007 0.000 1.069 237 Y CB -0.049 38.415 38.460 0.007 0.000 1.292 237 Y HN -0.204 nan 8.280 nan 0.000 0.430 238 E N 1.199 121.445 120.200 0.076 0.000 2.333 238 E HA -0.084 4.261 4.350 -0.009 0.000 0.198 238 E C 0.022 176.626 176.600 0.006 0.000 1.007 238 E CA 1.010 57.411 56.400 0.002 0.000 0.845 238 E CB 0.160 29.854 29.700 -0.010 0.000 0.766 238 E HN 0.448 nan 8.360 nan 0.000 0.507 239 K N 1.543 121.973 120.400 0.049 0.000 2.264 239 K HA 0.163 4.478 4.320 -0.009 0.000 0.277 239 K C -2.600 173.906 176.600 -0.157 0.000 1.067 239 K CA -2.748 53.486 56.287 -0.089 0.000 0.900 239 K CB 0.860 33.246 32.500 -0.190 0.000 1.124 239 K HN -0.158 nan 8.250 nan 0.000 0.469 240 P HA 0.098 nan 4.420 nan 0.000 0.275 240 P C -0.759 176.321 177.300 -0.368 0.000 1.228 240 P CA -0.171 62.830 63.100 -0.164 0.000 0.786 240 P CB 0.520 32.164 31.700 -0.093 0.000 0.927 241 F N 1.154 120.913 119.950 -0.319 0.000 2.375 241 F HA 0.373 4.895 4.527 -0.009 0.000 0.333 241 F C 0.924 176.580 175.800 -0.240 0.000 1.104 241 F CA -0.414 57.353 58.000 -0.388 0.000 1.149 241 F CB 0.952 39.513 39.000 -0.733 0.000 1.190 241 F HN 0.059 nan 8.300 nan 0.000 0.533 242 L N 4.768 126.060 121.223 0.114 0.000 2.356 242 L HA 0.516 4.851 4.340 -0.009 0.000 0.277 242 L C -1.365 175.599 176.870 0.156 0.000 0.996 242 L CA -0.729 54.178 54.840 0.112 0.000 0.822 242 L CB 1.297 43.399 42.059 0.071 0.000 1.256 242 L HN 0.445 nan 8.230 nan 0.000 0.413 243 I N 5.276 125.955 120.570 0.182 0.000 2.382 243 I HA 0.471 4.636 4.170 -0.009 0.000 0.285 243 I C -0.060 176.140 176.117 0.137 0.000 1.007 243 I CA -0.390 61.017 61.300 0.178 0.000 1.142 243 I CB 1.458 39.604 38.000 0.242 0.000 1.289 243 I HN 0.592 nan 8.210 nan 0.000 0.453 244 R N 3.376 123.943 120.500 0.111 0.000 2.778 244 R HA 0.884 5.218 4.340 -0.009 0.000 0.277 244 R C -0.177 176.181 176.300 0.097 0.000 0.977 244 R CA -0.923 55.235 56.100 0.097 0.000 0.950 244 R CB 2.994 33.343 30.300 0.082 0.000 1.165 244 R HN 0.859 nan 8.270 nan 0.000 0.474 245 G N 0.169 109.028 108.800 0.098 0.000 2.355 245 G HA2 0.271 4.225 3.960 -0.009 0.000 0.296 245 G HA3 0.271 4.225 3.960 -0.009 0.000 0.296 245 G C -1.506 173.463 174.900 0.117 0.000 1.507 245 G CA -0.502 44.661 45.100 0.105 0.000 0.823 245 G HN 0.355 nan 8.290 nan 0.000 0.569 246 T N 0.760 115.388 114.554 0.123 0.000 2.879 246 T HA 0.590 4.934 4.350 -0.009 0.000 0.290 246 T C -1.229 173.567 174.700 0.160 0.000 0.993 246 T CA -0.532 61.650 62.100 0.138 0.000 0.975 246 T CB 1.411 70.348 68.868 0.115 0.000 0.981 246 T HN 0.636 nan 8.240 nan 0.000 0.439 247 H N 1.749 120.864 119.070 0.075 0.000 2.906 247 H HA 0.511 5.062 4.556 -0.008 0.000 0.324 247 H C 0.734 176.098 175.328 0.060 0.000 0.973 247 H CA 0.851 56.936 56.048 0.063 0.000 1.321 247 H CB 1.020 30.819 29.762 0.062 0.000 1.535 247 H HN 0.958 nan 8.280 nan 0.000 0.518 248 G N 5.013 113.745 108.800 -0.113 0.000 2.561 248 G HA2 -0.317 3.638 3.960 -0.009 0.000 0.289 248 G HA3 -0.317 3.638 3.960 -0.009 0.000 0.289 248 G C 0.536 175.469 174.900 0.055 0.000 1.169 248 G CA 0.550 45.640 45.100 -0.017 0.000 0.980 248 G HN 0.646 nan 8.290 nan 0.000 0.550 249 E N -0.086 120.169 120.200 0.093 0.000 2.465 249 E HA 0.366 4.711 4.350 -0.009 0.000 0.195 249 E C -0.059 176.674 176.600 0.220 0.000 1.028 249 E CA 0.014 56.486 56.400 0.120 0.000 0.899 249 E CB 0.912 30.663 29.700 0.085 0.000 1.032 249 E HN 0.286 nan 8.360 nan 0.000 0.468 250 V N 1.821 121.850 119.914 0.192 0.000 2.370 250 V HA 0.168 4.282 4.120 -0.009 0.000 0.283 250 V C -0.051 176.133 176.094 0.151 0.000 1.023 250 V CA -0.733 61.665 62.300 0.163 0.000 0.857 250 V CB 1.548 33.438 31.823 0.113 0.000 0.985 250 V HN 0.113 nan 8.190 nan 0.000 0.443 251 E N 3.779 124.024 120.200 0.075 0.000 2.227 251 E HA 0.561 4.905 4.350 -0.009 0.000 0.282 251 E C -1.309 175.296 176.600 0.008 0.000 1.015 251 E CA -0.375 56.054 56.400 0.048 0.000 0.823 251 E CB 1.598 31.280 29.700 -0.031 0.000 1.081 251 E HN 0.516 nan 8.360 nan 0.000 0.396 252 V N 4.566 124.516 119.914 0.061 0.000 2.555 252 V HA 0.394 4.508 4.120 -0.009 0.000 0.302 252 V C -0.610 175.529 176.094 0.075 0.000 1.038 252 V CA -0.671 61.671 62.300 0.071 0.000 0.887 252 V CB 1.825 33.708 31.823 0.101 0.000 0.991 252 V HN 0.749 nan 8.190 nan 0.000 0.434 253 E N 3.016 123.258 120.200 0.070 0.000 2.274 253 E HA 0.654 4.999 4.350 -0.009 0.000 0.269 253 E C -1.770 174.871 176.600 0.069 0.000 0.891 253 E CA -0.500 55.945 56.400 0.075 0.000 0.784 253 E CB 2.782 32.519 29.700 0.061 0.000 1.225 253 E HN 0.404 nan 8.360 nan 0.000 0.412 254 V N 1.524 121.496 119.914 0.096 0.000 2.686 254 V HA 0.744 4.858 4.120 -0.009 0.000 0.306 254 V C 0.005 176.195 176.094 0.160 0.000 1.065 254 V CA -0.732 61.617 62.300 0.082 0.000 0.894 254 V CB 2.137 34.039 31.823 0.132 0.000 1.004 254 V HN 0.754 nan 8.190 nan 0.000 0.424 255 G N 3.463 112.333 108.800 0.117 0.000 2.591 255 G HA2 0.872 4.826 3.960 -0.009 0.000 0.306 255 G HA3 0.872 4.826 3.960 -0.009 0.000 0.306 255 G C -1.411 173.626 174.900 0.228 0.000 1.334 255 G CA -0.567 44.617 45.100 0.139 0.000 0.981 255 G HN 0.910 nan 8.290 nan 0.000 0.491 256 F N 0.338 120.367 119.950 0.131 0.000 2.693 256 F HA 0.868 5.392 4.527 -0.006 0.000 0.309 256 F C -1.637 174.283 175.800 0.200 0.000 1.129 256 F CA -1.483 56.589 58.000 0.120 0.000 0.948 256 F CB 1.887 40.989 39.000 0.171 0.000 1.315 256 F HN 0.659 nan 8.300 nan 0.000 0.447 257 L N 1.465 122.808 121.223 0.200 0.000 2.582 257 L HA 0.654 4.988 4.340 -0.009 0.000 0.257 257 L C -1.991 174.802 176.870 -0.128 0.000 0.974 257 L CA -0.507 54.361 54.840 0.048 0.000 0.851 257 L CB 2.518 44.531 42.059 -0.076 0.000 1.424 257 L HN 0.958 nan 8.230 nan 0.000 0.412 258 H N 0.424 119.408 119.070 -0.144 0.000 2.573 258 H HA 0.757 5.306 4.556 -0.011 0.000 0.351 258 H C -0.522 174.687 175.328 -0.198 0.000 1.163 258 H CA 0.027 56.057 56.048 -0.030 0.000 1.205 258 H CB 2.027 31.847 29.762 0.098 0.000 1.605 258 H HN 0.682 nan 8.280 nan 0.000 0.525 259 T N -1.301 113.283 114.554 0.050 0.000 2.907 259 T HA 0.212 4.556 4.350 -0.009 0.000 0.292 259 T C 0.538 175.216 174.700 -0.037 0.000 1.043 259 T CA -1.066 60.986 62.100 -0.081 0.000 1.003 259 T CB 1.760 70.531 68.868 -0.162 0.000 1.084 259 T HN 0.652 nan 8.240 nan 0.000 0.483 260 Q N 0.638 120.379 119.800 -0.099 0.000 2.482 260 Q HA 0.190 4.525 4.340 -0.009 0.000 0.209 260 Q C 1.337 177.135 176.000 -0.336 0.000 0.961 260 Q CA 0.201 55.928 55.803 -0.127 0.000 0.945 260 Q CB -0.110 28.571 28.738 -0.095 0.000 1.012 260 Q HN 0.875 nan 8.270 nan 0.000 0.515 261 G N -0.547 108.061 108.800 -0.320 0.000 2.525 261 G HA2 0.030 3.984 3.960 -0.009 0.000 0.276 261 G HA3 0.030 3.984 3.960 -0.009 0.000 0.276 261 G C -0.367 174.169 174.900 -0.608 0.000 1.388 261 G CA -0.252 44.535 45.100 -0.520 0.000 1.050 261 G HN 0.245 nan 8.290 nan 0.000 0.520 262 Y N -0.925 119.422 120.300 0.079 0.000 2.527 262 Y HA 0.311 4.855 4.550 -0.009 0.000 0.247 262 Y C 0.987 176.917 175.900 0.051 0.000 1.138 262 Y CA -1.086 57.050 58.100 0.061 0.000 1.228 262 Y CB 0.035 38.517 38.460 0.036 0.000 1.252 262 Y HN 0.186 nan 8.280 nan 0.000 0.531 263 N N 0.910 119.698 118.700 0.147 0.000 2.495 263 N HA 0.648 5.382 4.740 -0.009 0.000 0.280 263 N C -0.184 175.300 175.510 -0.044 0.000 1.168 263 N CA 0.104 53.203 53.050 0.080 0.000 0.978 263 N CB 1.880 40.436 38.487 0.114 0.000 1.191 263 N HN 0.188 nan 8.380 nan 0.000 0.497 264 A N 0.174 122.852 122.820 -0.237 0.000 2.443 264 A HA 0.762 5.076 4.320 -0.009 0.000 0.278 264 A C -1.020 176.144 177.584 -0.700 0.000 1.252 264 A CA -0.231 51.491 52.037 -0.525 0.000 0.816 264 A CB 1.517 20.355 19.000 -0.270 0.000 1.369 264 A HN 0.600 nan 8.150 nan 0.000 0.446 265 E N -0.639 119.159 120.200 -0.671 0.000 3.397 265 E HA 0.360 4.705 4.350 -0.009 0.000 0.380 265 E C -2.271 174.124 176.600 -0.341 0.000 0.989 265 E CA 0.030 56.154 56.400 -0.460 0.000 0.783 265 E CB 0.150 29.573 29.700 -0.461 0.000 1.334 265 E HN 0.557 nan 8.360 nan 0.000 0.457 266 I N 5.538 125.954 120.570 -0.256 0.000 2.439 266 I HA 0.419 4.584 4.170 -0.009 0.000 0.285 266 I C -0.553 175.410 176.117 -0.256 0.000 1.021 266 I CA -0.820 60.331 61.300 -0.249 0.000 1.091 266 I CB 1.167 39.043 38.000 -0.207 0.000 1.242 266 I HN 0.410 nan 8.210 nan 0.000 0.439 267 L N 5.827 126.874 121.223 -0.295 0.000 2.317 267 L HA 0.625 4.960 4.340 -0.009 0.000 0.281 267 L C 0.178 176.846 176.870 -0.337 0.000 1.024 267 L CA -0.527 54.123 54.840 -0.318 0.000 0.810 267 L CB 2.035 43.915 42.059 -0.298 0.000 1.240 267 L HN 0.586 nan 8.230 nan 0.000 0.427 268 T N -1.378 112.919 114.554 -0.427 0.000 2.887 268 T HA 0.694 5.039 4.350 -0.009 0.000 0.288 268 T C -0.961 173.517 174.700 -0.370 0.000 1.021 268 T CA -0.700 61.189 62.100 -0.352 0.000 1.000 268 T CB 1.557 70.103 68.868 -0.537 0.000 1.034 268 T HN 0.290 nan 8.240 nan 0.000 0.467 269 Y N -0.015 120.354 120.300 0.116 0.000 2.524 269 Y HA 0.684 5.230 4.550 -0.007 0.000 0.347 269 Y C -0.136 175.901 175.900 0.228 0.000 1.005 269 Y CA -1.172 57.033 58.100 0.176 0.000 1.025 269 Y CB 2.544 41.071 38.460 0.111 0.000 1.275 269 Y HN 1.116 nan 8.280 nan 0.000 0.460 270 A N 2.467 125.483 122.820 0.326 0.000 2.357 270 A HA 0.571 4.886 4.320 -0.009 0.000 0.295 270 A C -0.573 177.134 177.584 0.205 0.000 1.121 270 A CA -0.906 51.242 52.037 0.185 0.000 0.742 270 A CB 0.237 19.331 19.000 0.157 0.000 1.181 270 A HN 0.886 nan 8.150 nan 0.000 0.454 271 N N 1.451 120.215 118.700 0.107 0.000 2.714 271 N HA -0.222 4.513 4.740 -0.009 0.000 0.252 271 N C 0.465 176.037 175.510 0.103 0.000 1.014 271 N CA 1.453 54.552 53.050 0.082 0.000 0.735 271 N CB -1.012 37.545 38.487 0.117 0.000 0.924 271 N HN 1.067 nan 8.380 nan 0.000 0.540 272 M N -3.286 116.382 119.600 0.113 0.000 2.931 272 M HA -0.224 4.250 4.480 -0.009 0.000 0.190 272 M C -0.116 176.296 176.300 0.187 0.000 0.626 272 M CA 1.264 56.623 55.300 0.098 0.000 0.722 272 M CB -1.188 31.436 32.600 0.040 0.000 2.597 272 M HN 0.495 nan 8.290 nan 0.000 0.299 273 I N -2.368 118.344 120.570 0.236 0.000 2.441 273 I HA 0.690 4.854 4.170 -0.009 0.000 0.295 273 I C -2.364 173.898 176.117 0.241 0.000 0.994 273 I CA -2.302 59.117 61.300 0.198 0.000 1.144 273 I CB 1.937 39.949 38.000 0.020 0.000 1.314 273 I HN -0.203 nan 8.210 nan 0.000 0.445 274 P HA 0.075 nan 4.420 nan 0.000 0.265 274 P C -0.374 176.843 177.300 -0.139 0.000 1.193 274 P CA 0.089 63.068 63.100 -0.200 0.000 0.765 274 P CB 0.529 32.163 31.700 -0.110 0.000 0.823 275 T N 0.129 114.582 114.554 -0.168 0.000 3.332 275 T HA 0.372 4.716 4.350 -0.009 0.000 0.385 275 T C 1.017 175.675 174.700 -0.071 0.000 1.695 275 T CA -0.780 61.309 62.100 -0.018 0.000 1.397 275 T CB 0.201 69.194 68.868 0.208 0.000 1.100 275 T HN 0.010 nan 8.240 nan 0.000 0.669 276 R N 1.349 121.798 120.500 -0.085 0.000 2.113 276 R HA -0.091 4.243 4.340 -0.009 0.000 0.244 276 R C 0.946 177.213 176.300 -0.055 0.000 1.142 276 R CA 1.769 57.820 56.100 -0.081 0.000 0.953 276 R CB -0.331 29.935 30.300 -0.056 0.000 0.860 276 R HN 0.496 nan 8.270 nan 0.000 0.438 277 D N -0.344 120.045 120.400 -0.019 0.000 2.325 277 D HA 0.194 4.829 4.640 -0.009 0.000 0.234 277 D C 0.918 177.227 176.300 0.015 0.000 1.122 277 D CA 0.834 54.832 54.000 -0.003 0.000 0.850 277 D CB 0.077 40.885 40.800 0.012 0.000 0.921 277 D HN 0.372 nan 8.370 nan 0.000 0.513 278 G N 0.100 108.904 108.800 0.006 0.000 2.583 278 G HA2 0.057 4.011 3.960 -0.009 0.000 0.292 278 G HA3 0.057 4.011 3.960 -0.009 0.000 0.292 278 G C 0.655 175.662 174.900 0.178 0.000 1.203 278 G CA 0.023 45.130 45.100 0.012 0.000 0.987 278 G HN 1.093 nan 8.290 nan 0.000 0.554 279 G N -3.877 105.012 108.800 0.149 0.000 2.302 279 G HA2 0.422 4.377 3.960 -0.009 0.000 0.276 279 G HA3 0.422 4.377 3.960 -0.009 0.000 0.276 279 G C 0.840 175.873 174.900 0.221 0.000 1.316 279 G CA 1.186 46.404 45.100 0.198 0.000 0.988 279 G HN 2.128 nan 8.290 nan 0.000 0.479 280 T N -0.657 113.996 114.554 0.165 0.000 2.737 280 T HA -0.218 4.127 4.350 -0.009 0.000 0.269 280 T C 2.064 176.877 174.700 0.189 0.000 1.040 280 T CA 3.055 65.224 62.100 0.115 0.000 1.142 280 T CB -0.642 68.244 68.868 0.029 0.000 0.861 280 T HN 0.862 nan 8.240 nan 0.000 0.456 281 H N -0.803 118.275 119.070 0.013 0.000 2.395 281 H HA 0.103 4.654 4.556 -0.009 0.000 0.299 281 H C 2.385 177.752 175.328 0.065 0.000 1.070 281 H CA 0.928 56.995 56.048 0.032 0.000 1.356 281 H CB -0.334 29.441 29.762 0.022 0.000 1.401 281 H HN 0.364 nan 8.280 nan 0.000 0.524 282 L N 1.627 122.783 121.223 -0.111 0.000 2.044 282 L HA -0.093 4.242 4.340 -0.009 0.000 0.205 282 L C 2.718 179.616 176.870 0.047 0.000 1.075 282 L CA 2.284 57.050 54.840 -0.124 0.000 0.747 282 L CB -0.988 40.944 42.059 -0.211 0.000 0.903 282 L HN 0.448 nan 8.230 nan 0.000 0.435 283 T N -1.031 113.550 114.554 0.044 0.000 2.788 283 T HA -0.169 4.175 4.350 -0.009 0.000 0.268 283 T C 1.872 176.597 174.700 0.041 0.000 1.044 283 T CA 1.557 63.678 62.100 0.035 0.000 1.139 283 T CB -0.405 68.480 68.868 0.027 0.000 0.867 283 T HN 0.477 nan 8.240 nan 0.000 0.454 284 A N 0.061 122.923 122.820 0.070 0.000 1.969 284 A HA 0.127 4.441 4.320 -0.009 0.000 0.218 284 A C 2.021 179.658 177.584 0.088 0.000 1.169 284 A CA 1.413 53.488 52.037 0.062 0.000 0.635 284 A CB -0.975 18.069 19.000 0.073 0.000 0.810 284 A HN 0.649 nan 8.150 nan 0.000 0.445 285 F N 0.815 120.759 119.950 -0.010 0.000 2.060 285 F HA -0.071 4.449 4.527 -0.010 0.000 0.295 285 F C 2.111 177.910 175.800 -0.001 0.000 1.120 285 F CA 2.009 60.003 58.000 -0.010 0.000 1.205 285 F CB -0.430 38.535 39.000 -0.058 0.000 0.986 285 F HN 0.095 nan 8.300 nan 0.000 0.470 286 K N -0.063 120.229 120.400 -0.180 0.000 2.059 286 K HA -0.247 4.068 4.320 -0.009 0.000 0.212 286 K C 2.462 178.946 176.600 -0.193 0.000 1.050 286 K CA 1.852 57.979 56.287 -0.267 0.000 0.927 286 K CB -0.764 31.685 32.500 -0.085 0.000 0.714 286 K HN 0.329 nan 8.250 nan 0.000 0.447 287 S N 0.478 116.115 115.700 -0.104 0.000 2.351 287 S HA -0.196 4.269 4.470 -0.009 0.000 0.220 287 S C 2.127 176.683 174.600 -0.073 0.000 1.035 287 S CA 1.465 59.623 58.200 -0.069 0.000 1.031 287 S CB -0.322 62.849 63.200 -0.048 0.000 0.928 287 S HN 0.391 nan 8.310 nan 0.000 0.433 288 A N 0.056 122.831 122.820 -0.076 0.000 1.908 288 A HA -0.100 4.214 4.320 -0.009 0.000 0.218 288 A C 2.076 179.635 177.584 -0.043 0.000 1.181 288 A CA 1.912 53.938 52.037 -0.019 0.000 0.627 288 A CB -1.305 17.717 19.000 0.036 0.000 0.818 288 A HN 0.794 nan 8.150 nan 0.000 0.445 289 Y N 1.209 121.282 120.300 -0.378 0.000 2.145 289 Y HA -0.207 4.337 4.550 -0.010 0.000 0.286 289 Y C 2.781 178.550 175.900 -0.218 0.000 1.145 289 Y CA 1.879 59.721 58.100 -0.429 0.000 1.148 289 Y CB -0.456 37.502 38.460 -0.837 0.000 0.981 289 Y HN 0.304 nan 8.280 nan 0.000 0.507 290 S N 0.068 115.795 115.700 0.045 0.000 2.359 290 S HA -0.239 4.226 4.470 -0.009 0.000 0.224 290 S C 1.976 176.576 174.600 0.001 0.000 1.035 290 S CA 1.518 59.746 58.200 0.046 0.000 1.018 290 S CB -0.388 62.832 63.200 0.033 0.000 0.876 290 S HN 0.338 nan 8.310 nan 0.000 0.448 291 R N 1.530 122.033 120.500 0.004 0.000 2.080 291 R HA -0.048 4.286 4.340 -0.009 0.000 0.236 291 R C 2.416 178.772 176.300 0.094 0.000 1.137 291 R CA 1.677 57.803 56.100 0.044 0.000 0.943 291 R CB -0.977 29.338 30.300 0.026 0.000 0.846 291 R HN 0.384 nan 8.270 nan 0.000 0.431 292 A N 0.393 123.258 122.820 0.074 0.000 1.865 292 A HA -0.186 4.128 4.320 -0.009 0.000 0.217 292 A C 2.260 179.783 177.584 -0.102 0.000 1.191 292 A CA 1.602 53.613 52.037 -0.044 0.000 0.623 292 A CB -0.870 18.010 19.000 -0.200 0.000 0.826 292 A HN 0.331 nan 8.150 nan 0.000 0.444 293 L N -0.385 120.717 121.223 -0.202 0.000 1.956 293 L HA -0.274 4.061 4.340 -0.009 0.000 0.216 293 L C 2.572 179.441 176.870 -0.002 0.000 1.073 293 L CA 1.820 56.587 54.840 -0.121 0.000 0.762 293 L CB -0.695 41.299 42.059 -0.108 0.000 0.889 293 L HN 0.467 nan 8.230 nan 0.000 0.433 294 N N -0.348 118.371 118.700 0.032 0.000 2.036 294 N HA -0.296 4.439 4.740 -0.009 0.000 0.195 294 N C 1.715 177.213 175.510 -0.019 0.000 1.037 294 N CA 1.755 54.826 53.050 0.035 0.000 0.855 294 N CB -0.424 38.101 38.487 0.062 0.000 1.033 294 N HN 0.438 nan 8.380 nan 0.000 0.423 295 Q N -0.020 119.790 119.800 0.016 0.000 2.002 295 Q HA -0.237 4.098 4.340 -0.009 0.000 0.204 295 Q C 2.185 178.170 176.000 -0.026 0.000 0.988 295 Q CA 1.596 57.408 55.803 0.016 0.000 0.843 295 Q CB -0.398 28.393 28.738 0.087 0.000 0.908 295 Q HN 0.465 nan 8.270 nan 0.000 0.420 296 Y N 0.605 120.829 120.300 -0.127 0.000 2.081 296 Y HA -0.310 4.234 4.550 -0.011 0.000 0.280 296 Y C 2.114 177.892 175.900 -0.204 0.000 1.163 296 Y CA 2.110 60.115 58.100 -0.158 0.000 1.135 296 Y CB -0.855 37.497 38.460 -0.181 0.000 0.970 296 Y HN 0.279 nan 8.280 nan 0.000 0.498 297 A N 0.948 123.581 122.820 -0.311 0.000 1.869 297 A HA -0.315 3.999 4.320 -0.009 0.000 0.218 297 A C 2.272 179.577 177.584 -0.465 0.000 1.203 297 A CA 2.599 54.288 52.037 -0.580 0.000 0.638 297 A CB -0.879 17.570 19.000 -0.918 0.000 0.831 297 A HN 0.589 nan 8.150 nan 0.000 0.450 298 K N -0.789 119.435 120.400 -0.293 0.000 2.020 298 K HA -0.184 4.130 4.320 -0.009 0.000 0.212 298 K C 2.192 178.662 176.600 -0.216 0.000 1.050 298 K CA 1.508 57.678 56.287 -0.195 0.000 0.929 298 K CB -0.260 32.174 32.500 -0.111 0.000 0.714 298 K HN 0.253 nan 8.250 nan 0.000 0.443 299 K N 0.372 120.629 120.400 -0.237 0.000 2.127 299 K HA -0.158 4.157 4.320 -0.009 0.000 0.208 299 K C 1.801 178.230 176.600 -0.286 0.000 1.047 299 K CA 1.569 57.719 56.287 -0.228 0.000 0.927 299 K CB -0.183 32.186 32.500 -0.219 0.000 0.716 299 K HN 0.196 nan 8.250 nan 0.000 0.450 300 A N -0.419 122.129 122.820 -0.454 0.000 2.275 300 A HA 0.271 4.585 4.320 -0.009 0.000 0.212 300 A C 1.018 178.443 177.584 -0.266 0.000 1.201 300 A CA 0.818 52.605 52.037 -0.417 0.000 0.843 300 A CB 0.002 18.582 19.000 -0.699 0.000 0.873 300 A HN 0.360 nan 8.150 nan 0.000 0.492 301 G N -0.956 107.709 108.800 -0.225 0.000 2.246 301 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.273 301 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.273 301 G C 0.380 175.212 174.900 -0.115 0.000 1.055 301 G CA 0.507 45.524 45.100 -0.139 0.000 0.851 301 G HN 0.370 nan 8.290 nan 0.000 0.500 302 L N 0.451 121.566 121.223 -0.179 0.000 2.446 302 L HA 0.224 4.558 4.340 -0.009 0.000 0.219 302 L C 1.459 178.378 176.870 0.083 0.000 1.116 302 L CA 0.872 55.655 54.840 -0.096 0.000 0.844 302 L CB -0.237 41.638 42.059 -0.306 0.000 0.970 302 L HN 0.672 nan 8.230 nan 0.000 0.457 303 N N 0.816 119.532 118.700 0.026 0.000 2.438 303 N HA 0.253 4.988 4.740 -0.009 0.000 0.282 303 N C -0.720 174.830 175.510 0.066 0.000 1.037 303 N CA -0.303 52.826 53.050 0.132 0.000 0.942 303 N CB 1.418 39.971 38.487 0.111 0.000 1.136 303 N HN 0.021 nan 8.380 nan 0.000 0.481 304 K N 0.824 121.268 120.400 0.073 0.000 2.397 304 K HA 0.135 4.449 4.320 -0.009 0.000 0.253 304 K C -0.415 176.205 176.600 0.033 0.000 0.932 304 K CA -0.510 55.801 56.287 0.040 0.000 0.795 304 K CB 1.890 34.412 32.500 0.036 0.000 1.159 304 K HN 0.714 nan 8.250 nan 0.000 0.424 305 E N 2.413 122.626 120.200 0.021 0.000 3.975 305 E HA -0.246 4.099 4.350 -0.009 0.000 0.342 305 E C -0.888 175.723 176.600 0.018 0.000 0.677 305 E CA 1.781 58.191 56.400 0.016 0.000 1.238 305 E CB -0.721 28.988 29.700 0.014 0.000 1.665 305 E HN 0.721 nan 8.360 nan 0.000 0.429 306 K N -2.241 118.176 120.400 0.028 0.000 3.203 306 K HA -0.085 4.230 4.320 -0.009 0.000 0.270 306 K C 0.489 177.109 176.600 0.033 0.000 1.132 306 K CA 0.933 57.240 56.287 0.032 0.000 0.794 306 K CB -2.771 29.740 32.500 0.019 0.000 1.270 306 K HN 0.606 nan 8.250 nan 0.000 0.491 307 G N 1.764 110.586 108.800 0.038 0.000 2.794 307 G HA2 0.184 4.138 3.960 -0.009 0.000 0.249 307 G HA3 0.184 4.138 3.960 -0.009 0.000 0.249 307 G C -1.362 173.550 174.900 0.019 0.000 1.236 307 G CA -0.582 44.531 45.100 0.021 0.000 0.880 307 G HN 0.103 nan 8.290 nan 0.000 0.586 308 P HA 0.049 nan 4.420 nan 0.000 0.220 308 P C 1.022 178.311 177.300 -0.017 0.000 1.793 308 P CA -0.117 62.981 63.100 -0.003 0.000 0.917 308 P CB 0.543 32.238 31.700 -0.008 0.000 1.755 309 Q N -0.506 119.280 119.800 -0.023 0.000 2.152 309 Q HA -0.041 4.293 4.340 -0.009 0.000 0.206 309 Q C -1.603 174.381 176.000 -0.028 0.000 0.985 309 Q CA 1.169 56.923 55.803 -0.081 0.000 0.863 309 Q CB -2.448 26.193 28.738 -0.160 0.000 0.904 309 Q HN 0.311 nan 8.270 nan 0.000 0.422 310 P HA 0.097 nan 4.420 nan 0.000 0.323 310 P C -0.215 177.092 177.300 0.012 0.000 1.319 310 P CA 1.604 64.723 63.100 0.031 0.000 0.741 310 P CB 0.403 32.127 31.700 0.040 0.000 1.545 311 T N -7.568 106.993 114.554 0.011 0.000 5.258 311 T HA 0.028 4.372 4.350 -0.009 0.000 0.266 311 T C 1.008 175.707 174.700 -0.003 0.000 2.221 311 T CA 0.784 62.884 62.100 -0.000 0.000 3.811 311 T CB -2.293 66.571 68.868 -0.006 0.000 0.125 311 T HN 0.843 nan 8.240 nan 0.000 0.733 312 G N 2.126 110.928 108.800 0.003 0.000 4.890 312 G HA2 -0.354 3.601 3.960 -0.009 0.000 0.221 312 G HA3 -0.354 3.601 3.960 -0.009 0.000 0.221 312 G C 0.506 175.398 174.900 -0.014 0.000 1.472 312 G CA 0.947 46.042 45.100 -0.008 0.000 0.962 312 G HN 0.690 nan 8.290 nan 0.000 0.671 313 D N 1.633 122.024 120.400 -0.015 0.000 2.182 313 D HA 0.072 4.707 4.640 -0.009 0.000 0.201 313 D C 1.823 178.121 176.300 -0.003 0.000 0.986 313 D CA 1.429 55.419 54.000 -0.016 0.000 0.847 313 D CB -0.141 40.650 40.800 -0.016 0.000 0.942 313 D HN 0.476 nan 8.370 nan 0.000 0.467 314 D N -0.021 120.380 120.400 0.002 0.000 2.117 314 D HA -0.067 4.567 4.640 -0.009 0.000 0.198 314 D C 2.078 178.399 176.300 0.035 0.000 0.982 314 D CA 0.592 54.598 54.000 0.010 0.000 0.828 314 D CB -0.228 40.568 40.800 -0.006 0.000 0.967 314 D HN 0.263 nan 8.370 nan 0.000 0.464 315 L N 0.153 121.403 121.223 0.046 0.000 2.376 315 L HA -0.027 4.308 4.340 -0.009 0.000 0.219 315 L C 2.140 179.033 176.870 0.038 0.000 1.133 315 L CA 0.148 55.046 54.840 0.097 0.000 0.816 315 L CB -0.116 42.030 42.059 0.145 0.000 0.933 315 L HN 0.039 nan 8.230 nan 0.000 0.449 316 L N 0.093 121.308 121.223 -0.012 0.000 2.341 316 L HA 0.057 4.392 4.340 -0.009 0.000 0.214 316 L C 1.274 178.136 176.870 -0.013 0.000 1.115 316 L CA 0.797 55.603 54.840 -0.056 0.000 0.820 316 L CB -0.179 41.838 42.059 -0.070 0.000 0.944 316 L HN 0.116 nan 8.230 nan 0.000 0.452 317 E N -0.112 120.116 120.200 0.046 0.000 2.493 317 E HA 0.217 4.562 4.350 -0.009 0.000 0.255 317 E C 1.066 177.754 176.600 0.146 0.000 0.999 317 E CA 0.678 57.136 56.400 0.097 0.000 0.934 317 E CB -0.060 29.721 29.700 0.135 0.000 0.940 317 E HN 0.492 nan 8.360 nan 0.000 0.473 318 G N 4.076 112.957 108.800 0.135 0.000 2.166 318 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.260 318 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.260 318 G C 0.079 175.147 174.900 0.280 0.000 0.986 318 G CA 0.255 45.491 45.100 0.227 0.000 0.683 318 G HN 0.521 nan 8.290 nan 0.000 0.527 319 L N 0.555 121.828 121.223 0.085 0.000 2.264 319 L HA 0.641 4.976 4.340 -0.009 0.000 0.289 319 L C -0.499 176.271 176.870 -0.167 0.000 1.044 319 L CA -0.982 53.848 54.840 -0.018 0.000 0.807 319 L CB 0.550 42.548 42.059 -0.102 0.000 1.192 319 L HN 0.118 nan 8.230 nan 0.000 0.425 320 Y N 3.903 124.133 120.300 -0.117 0.000 2.328 320 Y HA 0.674 5.220 4.550 -0.005 0.000 0.336 320 Y C 0.200 176.058 175.900 -0.071 0.000 0.960 320 Y CA -0.551 57.492 58.100 -0.096 0.000 1.134 320 Y CB 1.957 40.363 38.460 -0.089 0.000 1.166 320 Y HN 0.614 nan 8.280 nan 0.000 0.464 321 A N 2.081 124.868 122.820 -0.056 0.000 2.594 321 A HA 0.879 5.194 4.320 -0.009 0.000 0.295 321 A C -1.980 175.449 177.584 -0.259 0.000 1.071 321 A CA -0.743 51.236 52.037 -0.096 0.000 0.685 321 A CB 1.404 20.324 19.000 -0.133 0.000 1.285 321 A HN 0.398 nan 8.150 nan 0.000 0.405 322 V N 1.465 121.219 119.914 -0.267 0.000 2.482 322 V HA 0.498 4.613 4.120 -0.009 0.000 0.295 322 V C -0.716 175.229 176.094 -0.249 0.000 1.026 322 V CA -0.510 61.613 62.300 -0.295 0.000 0.856 322 V CB 1.538 33.154 31.823 -0.345 0.000 1.001 322 V HN 0.723 nan 8.190 nan 0.000 0.424 323 V N 3.759 123.513 119.914 -0.268 0.000 2.384 323 V HA 0.665 4.780 4.120 -0.009 0.000 0.287 323 V C 0.075 176.179 176.094 0.017 0.000 1.020 323 V CA -0.186 61.983 62.300 -0.218 0.000 0.850 323 V CB 1.795 33.386 31.823 -0.387 0.000 0.987 323 V HN 0.843 nan 8.190 nan 0.000 0.436 324 S N 4.253 120.002 115.700 0.082 0.000 2.594 324 S HA 0.830 5.294 4.470 -0.009 0.000 0.296 324 S C -0.849 173.820 174.600 0.114 0.000 1.124 324 S CA -0.491 57.807 58.200 0.164 0.000 1.011 324 S CB 1.559 64.832 63.200 0.122 0.000 1.016 324 S HN 0.993 nan 8.310 nan 0.000 0.485 325 V N 2.109 122.097 119.914 0.123 0.000 3.001 325 V HA 0.783 4.898 4.120 -0.009 0.000 0.314 325 V C -1.216 174.834 176.094 -0.073 0.000 1.099 325 V CA -0.981 61.333 62.300 0.024 0.000 0.989 325 V CB 1.857 33.702 31.823 0.037 0.000 1.040 325 V HN 0.837 nan 8.190 nan 0.000 0.434 326 K N 3.469 123.736 120.400 -0.222 0.000 2.443 326 K HA 0.832 5.146 4.320 -0.009 0.000 0.252 326 K C -1.851 174.542 176.600 -0.345 0.000 0.933 326 K CA -0.658 55.358 56.287 -0.451 0.000 0.792 326 K CB 2.103 33.975 32.500 -1.047 0.000 1.185 326 K HN 0.741 nan 8.250 nan 0.000 0.425 327 L N -0.251 120.923 121.223 -0.082 0.000 2.582 327 L HA 0.626 4.960 4.340 -0.009 0.000 0.257 327 L C -3.077 173.889 176.870 0.160 0.000 0.974 327 L CA -2.519 52.395 54.840 0.124 0.000 0.851 327 L CB 0.388 42.460 42.059 0.021 0.000 1.424 327 L HN 0.366 nan 8.230 nan 0.000 0.412 328 P HA 0.235 nan 4.420 nan 0.000 0.276 328 P C -0.623 176.690 177.300 0.021 0.000 1.252 328 P CA -0.115 63.040 63.100 0.091 0.000 0.802 328 P CB 0.487 32.220 31.700 0.056 0.000 1.035 329 N N -1.939 116.761 118.700 0.000 0.000 2.699 329 N HA -0.117 4.617 4.740 -0.009 0.000 0.256 329 N C -1.888 173.571 175.510 -0.084 0.000 0.993 329 N CA 0.472 53.503 53.050 -0.032 0.000 0.759 329 N CB -1.722 36.745 38.487 -0.032 0.000 0.906 329 N HN 0.473 nan 8.380 nan 0.000 0.541 330 P HA 0.026 nan 4.420 nan 0.000 0.269 330 P C -0.305 176.758 177.300 -0.395 0.000 1.209 330 P CA 0.425 63.340 63.100 -0.308 0.000 0.776 330 P CB 0.811 32.319 31.700 -0.319 0.000 0.876 331 Q N 2.082 121.558 119.800 -0.539 0.000 2.333 331 Q HA 0.474 4.808 4.340 -0.009 0.000 0.268 331 Q C -0.743 174.921 176.000 -0.560 0.000 1.007 331 Q CA -0.372 55.205 55.803 -0.378 0.000 0.810 331 Q CB 1.377 29.988 28.738 -0.211 0.000 1.264 331 Q HN 0.404 nan 8.270 nan 0.000 0.452 332 F N 0.404 120.333 119.950 -0.034 0.000 2.556 332 F HA 0.168 4.688 4.527 -0.011 0.000 0.327 332 F C 1.796 177.582 175.800 -0.024 0.000 1.059 332 F CA -0.962 57.019 58.000 -0.031 0.000 0.953 332 F CB 1.106 40.087 39.000 -0.031 0.000 1.227 332 F HN 0.562 nan 8.300 nan 0.000 0.478 333 E N 0.813 121.136 120.200 0.204 0.000 2.187 333 E HA 0.107 4.452 4.350 -0.009 0.000 0.199 333 E C 0.454 177.100 176.600 0.077 0.000 1.004 333 E CA 1.095 57.555 56.400 0.101 0.000 0.813 333 E CB -0.008 29.740 29.700 0.081 0.000 0.736 333 E HN 0.732 nan 8.360 nan 0.000 0.468 334 G N -0.395 108.462 108.800 0.095 0.000 2.341 334 G HA2 0.132 4.086 3.960 -0.009 0.000 0.300 334 G HA3 0.132 4.086 3.960 -0.009 0.000 0.300 334 G C -1.183 173.732 174.900 0.024 0.000 1.706 334 G CA -0.481 44.650 45.100 0.051 0.000 0.916 334 G HN 0.042 nan 8.290 nan 0.000 0.716 335 Q N 0.360 120.165 119.800 0.010 0.000 2.470 335 Q HA -0.183 4.152 4.340 -0.009 0.000 0.294 335 Q C 0.805 176.765 176.000 -0.067 0.000 1.356 335 Q CA 1.467 57.251 55.803 -0.031 0.000 0.805 335 Q CB -2.711 25.998 28.738 -0.048 0.000 1.157 335 Q HN 2.075 nan 8.270 nan 0.000 0.431 336 T N -0.500 114.049 114.554 -0.007 0.000 3.398 336 T HA -0.216 4.129 4.350 -0.009 0.000 0.408 336 T C 0.259 174.586 174.700 -0.622 0.000 0.769 336 T CA 2.007 64.063 62.100 -0.073 0.000 2.018 336 T CB -0.702 68.154 68.868 -0.020 0.000 1.703 336 T HN 0.502 nan 8.240 nan 0.000 0.639 337 K N -1.930 118.033 120.400 -0.729 0.000 3.040 337 K HA 0.461 4.776 4.320 -0.009 0.000 0.300 337 K C 0.673 177.098 176.600 -0.293 0.000 1.092 337 K CA -0.338 55.484 56.287 -0.775 0.000 0.831 337 K CB 0.856 33.106 32.500 -0.417 0.000 1.469 337 K HN 0.357 nan 8.250 nan 0.000 0.365 338 G N 1.394 110.088 108.800 -0.177 0.000 4.240 338 G HA2 -0.223 3.731 3.960 -0.009 0.000 0.254 338 G HA3 -0.223 3.731 3.960 -0.009 0.000 0.254 338 G C -0.827 174.123 174.900 0.084 0.000 1.712 338 G CA 0.400 45.488 45.100 -0.020 0.000 1.374 338 G HN 0.533 nan 8.290 nan 0.000 0.631 339 K N 0.823 121.329 120.400 0.176 0.000 2.507 339 K HA 0.661 4.975 4.320 -0.009 0.000 0.252 339 K C -0.449 176.298 176.600 0.244 0.000 0.943 339 K CA -0.880 55.522 56.287 0.192 0.000 0.808 339 K CB 1.377 33.942 32.500 0.108 0.000 1.142 339 K HN 0.373 nan 8.250 nan 0.000 0.426 340 L N 6.832 128.163 121.223 0.180 0.000 2.418 340 L HA 0.102 4.437 4.340 -0.009 0.000 0.274 340 L C 0.403 177.217 176.870 -0.094 0.000 1.135 340 L CA 0.143 54.929 54.840 -0.091 0.000 0.870 340 L CB 0.531 42.372 42.059 -0.363 0.000 1.154 340 L HN 0.862 nan 8.230 nan 0.000 0.462 341 L N 3.697 124.820 121.223 -0.167 0.000 2.638 341 L HA 0.149 4.484 4.340 -0.009 0.000 0.232 341 L C 0.839 177.642 176.870 -0.111 0.000 1.099 341 L CA -0.187 54.593 54.840 -0.099 0.000 0.883 341 L CB -0.116 41.898 42.059 -0.074 0.000 1.136 341 L HN 0.626 nan 8.230 nan 0.000 0.492 342 N N 2.557 121.156 118.700 -0.168 0.000 2.414 342 N HA -0.021 4.714 4.740 -0.009 0.000 0.268 342 N C -1.811 173.654 175.510 -0.075 0.000 1.286 342 N CA -0.598 52.376 53.050 -0.127 0.000 0.896 342 N CB 1.015 39.409 38.487 -0.156 0.000 1.093 342 N HN -0.031 nan 8.380 nan 0.000 0.480 343 P HA -0.158 nan 4.420 nan 0.000 0.219 343 P C 1.419 178.707 177.300 -0.020 0.000 1.150 343 P CA 0.986 64.070 63.100 -0.027 0.000 0.814 343 P CB 0.213 31.900 31.700 -0.021 0.000 0.787 344 E N 0.238 120.429 120.200 -0.014 0.000 2.204 344 E HA -0.147 4.197 4.350 -0.009 0.000 0.194 344 E C 1.789 178.392 176.600 0.005 0.000 0.989 344 E CA 1.529 57.936 56.400 0.011 0.000 0.824 344 E CB -1.101 28.618 29.700 0.032 0.000 0.756 344 E HN 0.155 nan 8.360 nan 0.000 0.477 345 A N 1.878 124.686 122.820 -0.019 0.000 1.929 345 A HA 0.063 4.378 4.320 -0.009 0.000 0.216 345 A C 2.529 180.120 177.584 0.012 0.000 1.176 345 A CA 1.519 53.548 52.037 -0.013 0.000 0.628 345 A CB -1.117 17.840 19.000 -0.071 0.000 0.816 345 A HN 0.407 nan 8.150 nan 0.000 0.444 346 G N -0.063 108.740 108.800 0.005 0.000 2.421 346 G HA2 -0.229 3.725 3.960 -0.009 0.000 0.216 346 G HA3 -0.229 3.725 3.960 -0.009 0.000 0.216 346 G C 1.760 176.643 174.900 -0.028 0.000 1.171 346 G CA 2.131 47.240 45.100 0.016 0.000 0.775 346 G HN 0.632 nan 8.290 nan 0.000 0.543 347 T N -0.034 114.479 114.554 -0.067 0.000 2.788 347 T HA 0.112 4.457 4.350 -0.009 0.000 0.268 347 T C 2.559 177.061 174.700 -0.330 0.000 1.044 347 T CA 1.783 63.786 62.100 -0.161 0.000 1.139 347 T CB -0.391 68.397 68.868 -0.133 0.000 0.867 347 T HN 0.357 nan 8.240 nan 0.000 0.454 348 A N 1.374 124.052 122.820 -0.236 0.000 1.855 348 A HA 0.089 4.404 4.320 -0.009 0.000 0.215 348 A C 2.659 180.208 177.584 -0.059 0.000 1.191 348 A CA 1.538 53.458 52.037 -0.196 0.000 0.613 348 A CB -1.129 17.895 19.000 0.040 0.000 0.829 348 A HN 0.381 nan 8.150 nan 0.000 0.442 349 V N 0.129 120.053 119.914 0.017 0.000 2.233 349 V HA -0.205 3.909 4.120 -0.009 0.000 0.247 349 V C 2.883 179.028 176.094 0.085 0.000 1.050 349 V CA 2.122 64.476 62.300 0.091 0.000 1.010 349 V CB -1.687 30.220 31.823 0.140 0.000 0.637 349 V HN 0.610 nan 8.190 nan 0.000 0.444 350 G N -1.142 107.681 108.800 0.038 0.000 2.476 350 G HA2 -0.351 3.603 3.960 -0.009 0.000 0.218 350 G HA3 -0.351 3.603 3.960 -0.009 0.000 0.218 350 G C 1.570 176.499 174.900 0.048 0.000 1.164 350 G CA 1.075 46.193 45.100 0.029 0.000 0.768 350 G HN 0.423 nan 8.290 nan 0.000 0.560 351 Q N 0.250 120.034 119.800 -0.026 0.000 1.993 351 Q HA -0.084 4.250 4.340 -0.009 0.000 0.202 351 Q C 2.979 179.049 176.000 0.117 0.000 0.984 351 Q CA 1.648 57.464 55.803 0.021 0.000 0.837 351 Q CB -0.765 27.888 28.738 -0.140 0.000 0.902 351 Q HN 0.330 nan 8.270 nan 0.000 0.423 352 V N 0.376 120.350 119.914 0.100 0.000 2.343 352 V HA -0.197 3.917 4.120 -0.009 0.000 0.247 352 V C 2.449 178.623 176.094 0.133 0.000 1.051 352 V CA 1.710 64.088 62.300 0.129 0.000 1.036 352 V CB -0.703 31.200 31.823 0.132 0.000 0.654 352 V HN 0.280 nan 8.190 nan 0.000 0.451 353 V N -1.069 118.938 119.914 0.156 0.000 2.488 353 V HA -0.208 3.906 4.120 -0.009 0.000 0.246 353 V C 2.176 178.338 176.094 0.113 0.000 1.046 353 V CA 1.919 64.320 62.300 0.168 0.000 1.053 353 V CB -0.391 31.582 31.823 0.250 0.000 0.679 353 V HN 0.659 nan 8.190 nan 0.000 0.458 354 Y N 1.237 121.542 120.300 0.009 0.000 2.049 354 Y HA -0.191 4.354 4.550 -0.009 0.000 0.277 354 Y C 2.616 178.503 175.900 -0.021 0.000 1.143 354 Y CA 2.499 60.583 58.100 -0.028 0.000 1.115 354 Y CB -0.557 37.886 38.460 -0.027 0.000 0.975 354 Y HN 0.284 nan 8.280 nan 0.000 0.487 355 E N 0.556 120.647 120.200 -0.181 0.000 2.058 355 E HA -0.265 4.079 4.350 -0.009 0.000 0.194 355 E C 2.399 178.878 176.600 -0.200 0.000 0.997 355 E CA 1.544 57.787 56.400 -0.261 0.000 0.801 355 E CB -0.348 29.343 29.700 -0.014 0.000 0.746 355 E HN 0.338 nan 8.360 nan 0.000 0.450 356 R N 0.577 121.028 120.500 -0.083 0.000 2.092 356 R HA 0.020 4.354 4.340 -0.009 0.000 0.231 356 R C 2.536 178.778 176.300 -0.096 0.000 1.119 356 R CA 0.827 56.897 56.100 -0.049 0.000 0.970 356 R CB -0.828 29.492 30.300 0.033 0.000 0.864 356 R HN 0.241 nan 8.270 nan 0.000 0.440 357 L N -0.173 120.976 121.223 -0.124 0.000 2.056 357 L HA -0.143 4.191 4.340 -0.009 0.000 0.207 357 L C 2.038 178.739 176.870 -0.281 0.000 1.078 357 L CA 1.235 55.968 54.840 -0.179 0.000 0.749 357 L CB -0.265 41.670 42.059 -0.206 0.000 0.901 357 L HN 0.279 nan 8.230 nan 0.000 0.433 358 L N -0.436 120.596 121.223 -0.319 0.000 1.990 358 L HA -0.293 4.041 4.340 -0.009 0.000 0.213 358 L C 2.517 179.247 176.870 -0.233 0.000 1.072 358 L CA 1.695 56.358 54.840 -0.294 0.000 0.755 358 L CB -0.621 41.234 42.059 -0.340 0.000 0.889 358 L HN 0.321 nan 8.230 nan 0.000 0.432 359 E N 0.254 120.341 120.200 -0.187 0.000 2.023 359 E HA -0.259 4.085 4.350 -0.009 0.000 0.196 359 E C 2.261 178.761 176.600 -0.166 0.000 1.003 359 E CA 1.521 57.842 56.400 -0.133 0.000 0.809 359 E CB -0.224 29.423 29.700 -0.088 0.000 0.755 359 E HN 0.453 nan 8.360 nan 0.000 0.449 360 I N 0.708 121.156 120.570 -0.202 0.000 2.194 360 I HA -0.301 3.863 4.170 -0.009 0.000 0.246 360 I C 2.310 178.196 176.117 -0.386 0.000 1.093 360 I CA 0.831 61.958 61.300 -0.289 0.000 1.355 360 I CB -0.201 37.547 38.000 -0.420 0.000 1.046 360 I HN 0.138 nan 8.210 nan 0.000 0.413 361 L N 0.461 121.403 121.223 -0.468 0.000 2.027 361 L HA -0.182 4.152 4.340 -0.009 0.000 0.206 361 L C 2.434 178.934 176.870 -0.618 0.000 1.074 361 L CA 1.758 56.181 54.840 -0.695 0.000 0.745 361 L CB -0.900 40.530 42.059 -1.048 0.000 0.898 361 L HN 0.217 nan 8.230 nan 0.000 0.433 362 E N -0.396 119.587 120.200 -0.361 0.000 2.077 362 E HA -0.250 4.094 4.350 -0.009 0.000 0.193 362 E C 1.828 178.408 176.600 -0.035 0.000 0.989 362 E CA 1.443 57.817 56.400 -0.044 0.000 0.800 362 E CB -0.096 29.617 29.700 0.022 0.000 0.746 362 E HN 0.673 nan 8.360 nan 0.000 0.452 363 E N 0.240 120.397 120.200 -0.073 0.000 2.482 363 E HA -0.037 4.307 4.350 -0.009 0.000 0.196 363 E C 0.389 176.973 176.600 -0.026 0.000 1.047 363 E CA 0.419 56.800 56.400 -0.032 0.000 0.869 363 E CB 0.078 29.765 29.700 -0.022 0.000 0.836 363 E HN 0.046 nan 8.360 nan 0.000 0.520 364 N N 1.492 120.151 118.700 -0.068 0.000 2.757 364 N HA 0.150 4.884 4.740 -0.009 0.000 0.296 364 N C -2.253 173.226 175.510 -0.051 0.000 1.874 364 N CA -1.259 51.770 53.050 -0.036 0.000 0.885 364 N CB 1.558 40.045 38.487 -0.000 0.000 1.242 364 N HN 0.045 nan 8.380 nan 0.000 0.488 365 P HA -0.132 nan 4.420 nan 0.000 0.214 365 P C 1.465 178.808 177.300 0.072 0.000 1.163 365 P CA 1.361 64.505 63.100 0.074 0.000 0.889 365 P CB 0.456 32.211 31.700 0.092 0.000 0.790 366 R N -0.670 119.864 120.500 0.056 0.000 2.094 366 R HA -0.132 4.203 4.340 -0.009 0.000 0.239 366 R C 2.419 178.765 176.300 0.077 0.000 1.137 366 R CA 1.551 57.690 56.100 0.065 0.000 0.943 366 R CB -1.207 29.126 30.300 0.056 0.000 0.850 366 R HN 0.224 nan 8.270 nan 0.000 0.433 367 I N 0.642 121.248 120.570 0.061 0.000 2.163 367 I HA -0.302 3.862 4.170 -0.009 0.000 0.243 367 I C 2.689 178.849 176.117 0.072 0.000 1.085 367 I CA 1.352 62.703 61.300 0.085 0.000 1.347 367 I CB -0.536 37.469 38.000 0.009 0.000 1.044 367 I HN 0.244 nan 8.210 nan 0.000 0.408 368 A N 0.699 123.519 122.820 0.000 0.000 1.917 368 A HA -0.309 4.006 4.320 -0.009 0.000 0.219 368 A C 2.391 180.045 177.584 0.116 0.000 1.182 368 A CA 2.267 54.285 52.037 -0.032 0.000 0.633 368 A CB -0.618 18.251 19.000 -0.217 0.000 0.819 368 A HN 0.391 nan 8.150 nan 0.000 0.448 369 K N -0.559 119.929 120.400 0.147 0.000 2.026 369 K HA -0.061 4.254 4.320 -0.009 0.000 0.208 369 K C 2.220 178.924 176.600 0.173 0.000 1.048 369 K CA 1.203 57.599 56.287 0.182 0.000 0.929 369 K CB -0.362 32.221 32.500 0.138 0.000 0.713 369 K HN 0.364 nan 8.250 nan 0.000 0.439 370 A N 0.790 123.689 122.820 0.132 0.000 1.908 370 A HA -0.161 4.153 4.320 -0.009 0.000 0.218 370 A C 2.242 179.886 177.584 0.098 0.000 1.181 370 A CA 1.921 54.028 52.037 0.116 0.000 0.627 370 A CB -0.933 18.142 19.000 0.125 0.000 0.818 370 A HN 0.305 nan 8.150 nan 0.000 0.445 371 V N -1.613 118.346 119.914 0.075 0.000 2.358 371 V HA -0.205 3.910 4.120 -0.009 0.000 0.246 371 V C 2.176 178.324 176.094 0.090 0.000 1.047 371 V CA 2.422 64.718 62.300 -0.006 0.000 1.035 371 V CB -0.676 31.018 31.823 -0.214 0.000 0.658 371 V HN 0.651 nan 8.190 nan 0.000 0.452 372 Y N 1.185 121.503 120.300 0.030 0.000 2.242 372 Y HA -0.127 4.418 4.550 -0.009 0.000 0.291 372 Y C 2.417 178.350 175.900 0.056 0.000 1.137 372 Y CA 2.328 60.459 58.100 0.052 0.000 1.181 372 Y CB -0.211 38.289 38.460 0.067 0.000 0.989 372 Y HN 0.418 nan 8.280 nan 0.000 0.527 373 E N 0.675 120.925 120.200 0.083 0.000 2.077 373 E HA -0.215 4.129 4.350 -0.009 0.000 0.193 373 E C 2.196 178.778 176.600 -0.030 0.000 0.989 373 E CA 1.580 57.990 56.400 0.017 0.000 0.800 373 E CB -0.257 29.494 29.700 0.085 0.000 0.746 373 E HN 0.430 nan 8.360 nan 0.000 0.452 374 K N -0.610 119.799 120.400 0.015 0.000 2.147 374 K HA -0.082 4.232 4.320 -0.009 0.000 0.205 374 K C 1.919 178.525 176.600 0.010 0.000 1.049 374 K CA 1.054 57.367 56.287 0.043 0.000 0.936 374 K CB -0.123 32.428 32.500 0.086 0.000 0.722 374 K HN 0.161 nan 8.250 nan 0.000 0.446 375 A N 1.139 123.926 122.820 -0.055 0.000 1.930 375 A HA -0.098 4.217 4.320 -0.009 0.000 0.217 375 A C 2.044 179.541 177.584 -0.144 0.000 1.175 375 A CA 1.046 53.031 52.037 -0.086 0.000 0.627 375 A CB -0.463 18.460 19.000 -0.128 0.000 0.815 375 A HN 0.279 nan 8.150 nan 0.000 0.443 376 L N -1.137 119.944 121.223 -0.236 0.000 2.027 376 L HA -0.155 4.180 4.340 -0.009 0.000 0.206 376 L C 2.804 179.621 176.870 -0.088 0.000 1.074 376 L CA 1.374 56.102 54.840 -0.186 0.000 0.745 376 L CB -0.439 41.494 42.059 -0.209 0.000 0.898 376 L HN 0.326 nan 8.230 nan 0.000 0.433 377 R N -0.337 120.130 120.500 -0.056 0.000 2.193 377 R HA -0.110 4.224 4.340 -0.009 0.000 0.229 377 R C 2.253 178.537 176.300 -0.028 0.000 1.110 377 R CA 1.029 57.114 56.100 -0.024 0.000 0.988 377 R CB -0.266 30.042 30.300 0.012 0.000 0.871 377 R HN 0.372 nan 8.270 nan 0.000 0.458 378 A N 0.860 123.668 122.820 -0.021 0.000 1.898 378 A HA 0.034 4.348 4.320 -0.009 0.000 0.214 378 A C 2.310 179.872 177.584 -0.036 0.000 1.183 378 A CA 1.173 53.199 52.037 -0.018 0.000 0.622 378 A CB -0.386 18.625 19.000 0.018 0.000 0.824 378 A HN 0.334 nan 8.150 nan 0.000 0.444 379 A N -0.330 122.465 122.820 -0.041 0.000 1.877 379 A HA -0.239 4.075 4.320 -0.009 0.000 0.216 379 A C 2.124 179.685 177.584 -0.038 0.000 1.186 379 A CA 1.825 53.839 52.037 -0.039 0.000 0.620 379 A CB -0.691 18.282 19.000 -0.045 0.000 0.822 379 A HN 0.617 nan 8.150 nan 0.000 0.443 380 Q N -0.619 119.157 119.800 -0.041 0.000 2.061 380 Q HA -0.149 4.186 4.340 -0.009 0.000 0.204 380 Q C 2.440 178.413 176.000 -0.044 0.000 0.984 380 Q CA 1.709 57.489 55.803 -0.037 0.000 0.846 380 Q CB -0.463 28.254 28.738 -0.034 0.000 0.902 380 Q HN 0.688 nan 8.270 nan 0.000 0.421 381 A N 1.236 124.021 122.820 -0.059 0.000 1.908 381 A HA -0.272 4.042 4.320 -0.009 0.000 0.218 381 A C 2.033 179.578 177.584 -0.064 0.000 1.181 381 A CA 1.789 53.779 52.037 -0.078 0.000 0.627 381 A CB -0.637 18.288 19.000 -0.125 0.000 0.818 381 A HN 0.312 nan 8.150 nan 0.000 0.445 382 R N 0.005 120.473 120.500 -0.053 0.000 2.083 382 R HA -0.191 4.143 4.340 -0.009 0.000 0.237 382 R C 2.011 178.291 176.300 -0.034 0.000 1.137 382 R CA 1.917 57.992 56.100 -0.041 0.000 0.951 382 R CB -0.354 29.927 30.300 -0.033 0.000 0.851 382 R HN 0.700 nan 8.270 nan 0.000 0.434 383 E N 0.185 120.366 120.200 -0.031 0.000 2.038 383 E HA -0.211 4.134 4.350 -0.009 0.000 0.195 383 E C 2.073 178.658 176.600 -0.026 0.000 1.000 383 E CA 1.348 57.733 56.400 -0.025 0.000 0.803 383 E CB -0.239 29.447 29.700 -0.023 0.000 0.750 383 E HN 0.505 nan 8.360 nan 0.000 0.448 384 A N 1.582 124.383 122.820 -0.030 0.000 1.908 384 A HA -0.165 4.149 4.320 -0.009 0.000 0.218 384 A C 2.417 179.983 177.584 -0.029 0.000 1.181 384 A CA 1.914 53.934 52.037 -0.029 0.000 0.627 384 A CB -0.742 18.237 19.000 -0.035 0.000 0.818 384 A HN 0.304 nan 8.150 nan 0.000 0.445 385 A N -0.661 122.139 122.820 -0.034 0.000 1.969 385 A HA -0.099 4.215 4.320 -0.009 0.000 0.218 385 A C 2.207 179.776 177.584 -0.024 0.000 1.169 385 A CA 1.586 53.604 52.037 -0.031 0.000 0.635 385 A CB -0.450 18.527 19.000 -0.038 0.000 0.810 385 A HN 0.585 nan 8.150 nan 0.000 0.445 386 R N 0.130 120.617 120.500 -0.023 0.000 2.075 386 R HA -0.145 4.190 4.340 -0.009 0.000 0.230 386 R C 2.095 178.385 176.300 -0.016 0.000 1.140 386 R CA 1.943 58.032 56.100 -0.018 0.000 0.928 386 R CB -0.303 29.986 30.300 -0.018 0.000 0.834 386 R HN 0.487 nan 8.270 nan 0.000 0.429 387 K N 0.075 120.465 120.400 -0.016 0.000 2.032 387 K HA -0.144 4.171 4.320 -0.009 0.000 0.209 387 K C 2.165 178.757 176.600 -0.013 0.000 1.048 387 K CA 1.570 57.849 56.287 -0.013 0.000 0.927 387 K CB -0.262 32.230 32.500 -0.013 0.000 0.712 387 K HN 0.271 nan 8.250 nan 0.000 0.441 388 A N 1.617 124.428 122.820 -0.015 0.000 1.908 388 A HA -0.219 4.096 4.320 -0.009 0.000 0.218 388 A C 2.149 179.725 177.584 -0.012 0.000 1.181 388 A CA 1.797 53.826 52.037 -0.014 0.000 0.627 388 A CB -0.485 18.505 19.000 -0.017 0.000 0.818 388 A HN 0.259 nan 8.150 nan 0.000 0.445 389 R N -0.660 119.832 120.500 -0.013 0.000 2.148 389 R HA -0.059 4.275 4.340 -0.009 0.000 0.223 389 R C 1.313 177.607 176.300 -0.010 0.000 1.088 389 R CA 1.386 57.479 56.100 -0.012 0.000 0.985 389 R CB -0.070 30.223 30.300 -0.013 0.000 0.880 389 R HN 0.413 nan 8.270 nan 0.000 0.451 390 E N -0.267 119.927 120.200 -0.010 0.000 2.368 390 E HA 0.007 4.351 4.350 -0.009 0.000 0.188 390 E C 0.595 177.190 176.600 -0.008 0.000 1.061 390 E CA -0.004 56.391 56.400 -0.009 0.000 0.933 390 E CB 0.296 29.990 29.700 -0.009 0.000 1.091 390 E HN 0.235 nan 8.360 nan 0.000 0.458 391 L N -1.041 120.177 121.223 -0.008 0.000 2.467 391 L HA 0.334 4.669 4.340 -0.009 0.000 0.213 391 L C 0.647 177.513 176.870 -0.006 0.000 1.053 391 L CA 0.308 55.144 54.840 -0.007 0.000 0.847 391 L CB 0.568 42.622 42.059 -0.008 0.000 1.075 391 L HN 0.077 nan 8.230 nan 0.000 0.479 392 V N 0.000 119.910 119.914 -0.007 0.000 2.409 392 V HA 0.000 4.114 4.120 -0.009 0.000 0.244 392 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 392 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 392 V HN 0.000 nan 8.190 nan 0.000 0.556