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 3fwa_1_A DATA FIRST_RESID 26 DATA SEQUENCE DLLScLTFNG VRNHTVFSAD SDSDFNRFLH LSIQNPLFQN SLISKPSAII DATA SEQUENCE LPGSKEELSN TIRcIRKGSW TIRLRSGGHS YEGLSYTSDT PFILIDLMNL DATA SEQUENCE NRVSIDLESE TAWVESGSTL GELYYAITES SSKLGFTAGW APTVGTGGHI DATA SEQUENCE SGGGFGMMSR KYGLAADNVV DAILIDANGA ILDRQAMGED VFWAIRGGGG DATA SEQUENCE GVWGAIYAWK IKLLPVPEKV TVFRVTKNVA IDEATSLLHK WQFVAEELEE DATA SEQUENCE DFTLSVLGGA DEKQVWLTML GFHFGLKTVA KSTFDLLFPE LGLVEEDYLE DATA SEQUENCE MSWGESFAYL AGLETVSQLN NRFLKFDERA FKTKVDLTKE PLPSKAFYGL DATA SEQUENCE LERLSKEPNG FIALNGFGGQ MSKISSDFTP FPHRSGTRLM VEYIVAWNQS DATA SEQUENCE EQKKKTEFLD WLEKVYEFMK PFVSKNPRLG YVNHIDLDLG GIDWGNKTVV DATA SEQUENCE NNAIEISRSW GESYFLSNYE RLIRAKTLID PNNVFNHPQS IPPMANF 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.339 176.300 0.065 0.000 2.045 26 D CA 0.000 54.034 54.000 0.057 0.000 0.868 26 D CB 0.000 40.842 40.800 0.069 0.000 0.688 27 L N 1.799 123.091 121.223 0.115 0.000 2.012 27 L HA 0.044 4.377 4.340 -0.013 0.000 0.210 27 L C 2.064 178.927 176.870 -0.012 0.000 1.073 27 L CA 1.721 56.613 54.840 0.088 0.000 0.748 27 L CB -0.699 41.419 42.059 0.099 0.000 0.891 27 L HN 0.118 nan 8.230 nan 0.000 0.431 28 L N -1.053 120.120 121.223 -0.084 0.000 2.012 28 L HA -0.265 4.068 4.340 -0.013 0.000 0.210 28 L C 2.757 179.574 176.870 -0.089 0.000 1.073 28 L CA 1.749 56.464 54.840 -0.207 0.000 0.748 28 L CB -0.815 41.104 42.059 -0.234 0.000 0.891 28 L HN 0.445 nan 8.230 nan 0.000 0.431 29 S N -1.112 114.570 115.700 -0.031 0.000 2.370 29 S HA -0.274 4.188 4.470 -0.013 0.000 0.226 29 S C 2.241 176.869 174.600 0.046 0.000 1.033 29 S CA 1.641 59.845 58.200 0.007 0.000 1.011 29 S CB -0.494 62.708 63.200 0.003 0.000 0.852 29 S HN 0.596 nan 8.310 nan 0.000 0.457 30 c N 1.154 119.774 118.600 0.034 0.000 2.432 30 c HA 0.053 4.615 4.570 -0.013 0.000 0.277 30 c C 2.531 176.691 174.090 0.116 0.000 1.249 30 c CA 0.978 57.348 56.329 0.068 0.000 1.725 30 c CB -1.725 40.812 42.510 0.044 0.000 2.028 30 c HN 0.695 nan 8.230 nan 0.000 0.477 31 L N 0.372 121.628 121.223 0.054 0.000 2.012 31 L HA -0.159 4.174 4.340 -0.013 0.000 0.210 31 L C 2.776 179.675 176.870 0.048 0.000 1.073 31 L CA 2.251 57.117 54.840 0.042 0.000 0.748 31 L CB -1.236 40.822 42.059 -0.002 0.000 0.891 31 L HN 0.359 nan 8.230 nan 0.000 0.431 32 T N -0.211 114.365 114.554 0.037 0.000 2.708 32 T HA -0.245 4.098 4.350 -0.013 0.000 0.266 32 T C 1.615 176.357 174.700 0.070 0.000 1.037 32 T CA 1.585 63.707 62.100 0.036 0.000 1.146 32 T CB -0.440 68.444 68.868 0.027 0.000 0.865 32 T HN 0.281 nan 8.240 nan 0.000 0.435 33 F N 2.413 122.352 119.950 -0.019 0.000 2.202 33 F HA -0.071 4.449 4.527 -0.012 0.000 0.301 33 F C 1.740 177.533 175.800 -0.012 0.000 1.082 33 F CA 1.031 59.023 58.000 -0.013 0.000 1.313 33 F CB -0.213 38.782 39.000 -0.009 0.000 1.024 33 F HN 0.094 nan 8.300 nan 0.000 0.495 34 N N -0.033 118.698 118.700 0.052 0.000 2.270 34 N HA 0.131 4.864 4.740 -0.013 0.000 0.198 34 N C 1.243 176.717 175.510 -0.061 0.000 1.117 34 N CA 0.863 53.894 53.050 -0.031 0.000 0.845 34 N CB 0.468 39.009 38.487 0.090 0.000 0.980 34 N HN 0.419 nan 8.380 nan 0.000 0.486 35 G N 0.740 109.505 108.800 -0.059 0.000 2.143 35 G HA2 -0.250 3.703 3.960 -0.013 0.000 0.248 35 G HA3 -0.250 3.703 3.960 -0.013 0.000 0.248 35 G C -0.072 174.815 174.900 -0.022 0.000 0.991 35 G CA -0.014 45.056 45.100 -0.051 0.000 0.689 35 G HN 0.162 nan 8.290 nan 0.000 0.522 36 V N 0.363 120.275 119.914 -0.003 0.000 2.385 36 V HA 0.457 4.570 4.120 -0.013 0.000 0.269 36 V C 1.320 177.424 176.094 0.017 0.000 1.043 36 V CA -0.029 62.277 62.300 0.010 0.000 0.906 36 V CB 1.191 33.028 31.823 0.024 0.000 0.995 36 V HN 0.427 nan 8.190 nan 0.000 0.467 37 R N 2.329 122.841 120.500 0.020 0.000 2.316 37 R HA 0.177 4.509 4.340 -0.013 0.000 0.201 37 R C 0.788 177.124 176.300 0.060 0.000 0.888 37 R CA -0.216 55.901 56.100 0.030 0.000 1.041 37 R CB 0.282 30.593 30.300 0.018 0.000 1.115 37 R HN 0.531 nan 8.270 nan 0.000 0.559 38 N N 1.895 120.625 118.700 0.050 0.000 2.663 38 N HA -0.028 4.705 4.740 -0.013 0.000 0.250 38 N C -1.472 174.089 175.510 0.084 0.000 1.129 38 N CA 0.292 53.369 53.050 0.045 0.000 0.995 38 N CB -0.076 38.399 38.487 -0.019 0.000 1.324 38 N HN 0.278 nan 8.380 nan 0.000 0.512 39 H N -0.219 118.859 119.070 0.015 0.000 2.771 39 H HA 0.478 5.027 4.556 -0.013 0.000 0.361 39 H C -1.319 174.057 175.328 0.080 0.000 1.108 39 H CA -0.471 55.592 56.048 0.025 0.000 1.201 39 H CB 1.346 31.113 29.762 0.009 0.000 1.681 39 H HN 0.062 nan 8.280 nan 0.000 0.534 40 T N 5.233 119.632 114.554 -0.258 0.000 2.937 40 T HA 0.315 4.657 4.350 -0.013 0.000 0.297 40 T C -0.417 174.209 174.700 -0.124 0.000 0.991 40 T CA -0.588 61.511 62.100 -0.002 0.000 0.990 40 T CB 0.970 69.993 68.868 0.258 0.000 0.991 40 T HN 0.623 nan 8.240 nan 0.000 0.440 41 V N 1.599 121.494 119.914 -0.031 0.000 2.953 41 V HA 0.666 4.779 4.120 -0.013 0.000 0.304 41 V C 0.413 176.326 176.094 -0.302 0.000 1.073 41 V CA -1.124 61.134 62.300 -0.070 0.000 1.064 41 V CB 0.208 32.066 31.823 0.058 0.000 1.047 41 V HN 0.761 nan 8.190 nan 0.000 0.478 42 F N 2.858 122.375 119.950 -0.721 0.000 2.635 42 F HA 0.374 4.893 4.527 -0.013 0.000 0.379 42 F C 0.673 175.959 175.800 -0.856 0.000 1.094 42 F CA 1.442 58.564 58.000 -1.463 0.000 1.300 42 F CB 0.396 38.921 39.000 -0.792 0.000 1.035 42 F HN 0.907 nan 8.300 nan 0.000 0.581 43 S N 4.051 118.682 115.700 -1.782 0.000 2.541 43 S HA 0.687 5.149 4.470 -0.013 0.000 0.280 43 S C 0.238 174.170 174.600 -1.113 0.000 1.112 43 S CA -0.296 57.315 58.200 -0.983 0.000 0.925 43 S CB 1.546 64.490 63.200 -0.427 0.000 1.067 43 S HN 1.017 nan 8.310 nan 0.000 0.479 44 A N 2.409 124.880 122.820 -0.582 0.000 2.208 44 A HA 0.198 4.511 4.320 -0.013 0.000 0.209 44 A C 0.610 178.103 177.584 -0.152 0.000 1.161 44 A CA 0.331 52.206 52.037 -0.271 0.000 0.782 44 A CB -0.411 18.576 19.000 -0.023 0.000 0.816 44 A HN 0.772 nan 8.150 nan 0.000 0.477 45 D N 0.411 120.712 120.400 -0.165 0.000 2.346 45 D HA 0.155 4.787 4.640 -0.013 0.000 0.260 45 D C 1.505 177.758 176.300 -0.078 0.000 1.252 45 D CA 0.722 54.664 54.000 -0.097 0.000 0.895 45 D CB 0.838 41.583 40.800 -0.091 0.000 1.097 45 D HN 0.259 nan 8.370 nan 0.000 0.489 46 S N 2.325 117.992 115.700 -0.055 0.000 2.469 46 S HA -0.202 4.261 4.470 -0.013 0.000 0.238 46 S C 0.783 175.339 174.600 -0.074 0.000 0.998 46 S CA 0.892 59.061 58.200 -0.051 0.000 0.957 46 S CB -0.034 63.136 63.200 -0.050 0.000 0.764 46 S HN 0.470 nan 8.310 nan 0.000 0.514 47 D N 1.213 121.567 120.400 -0.075 0.000 2.369 47 D HA 0.259 4.891 4.640 -0.013 0.000 0.211 47 D C 0.549 176.788 176.300 -0.102 0.000 1.077 47 D CA 0.022 53.969 54.000 -0.089 0.000 0.842 47 D CB 0.329 41.083 40.800 -0.077 0.000 0.947 47 D HN 0.340 nan 8.370 nan 0.000 0.509 48 S N 0.445 116.092 115.700 -0.089 0.000 2.576 48 S HA -0.051 4.412 4.470 -0.013 0.000 0.272 48 S C 1.133 175.645 174.600 -0.148 0.000 1.352 48 S CA -0.399 57.746 58.200 -0.091 0.000 1.021 48 S CB 0.688 63.851 63.200 -0.061 0.000 0.887 48 S HN 0.026 nan 8.310 nan 0.000 0.542 49 D N 2.230 122.511 120.400 -0.198 0.000 2.178 49 D HA -0.125 4.508 4.640 -0.013 0.000 0.201 49 D C 1.457 177.480 176.300 -0.462 0.000 0.980 49 D CA 1.134 54.863 54.000 -0.451 0.000 0.842 49 D CB -0.293 40.269 40.800 -0.397 0.000 0.948 49 D HN 0.682 nan 8.370 nan 0.000 0.472 50 F N 2.428 122.225 119.950 -0.255 0.000 2.069 50 F HA -0.230 4.290 4.527 -0.012 0.000 0.298 50 F C 1.965 177.708 175.800 -0.095 0.000 1.113 50 F CA 1.417 59.345 58.000 -0.119 0.000 1.214 50 F CB -0.261 38.653 39.000 -0.144 0.000 0.978 50 F HN -0.172 nan 8.300 nan 0.000 0.474 51 N N 0.476 119.147 118.700 -0.048 0.000 2.244 51 N HA -0.178 4.554 4.740 -0.013 0.000 0.183 51 N C 2.047 177.511 175.510 -0.076 0.000 1.016 51 N CA 1.189 54.208 53.050 -0.053 0.000 0.866 51 N CB -0.497 38.034 38.487 0.073 0.000 0.980 51 N HN 0.386 nan 8.380 nan 0.000 0.430 52 R N -0.146 120.231 120.500 -0.205 0.000 2.073 52 R HA -0.076 4.257 4.340 -0.013 0.000 0.234 52 R C 1.767 177.963 176.300 -0.173 0.000 1.134 52 R CA 1.292 57.249 56.100 -0.239 0.000 0.952 52 R CB -0.229 29.840 30.300 -0.385 0.000 0.850 52 R HN 0.032 nan 8.270 nan 0.000 0.433 53 F N 0.704 120.545 119.950 -0.182 0.000 2.134 53 F HA -0.147 4.373 4.527 -0.013 0.000 0.299 53 F C 2.092 177.739 175.800 -0.254 0.000 1.097 53 F CA 0.691 58.570 58.000 -0.201 0.000 1.264 53 F CB -1.017 37.871 39.000 -0.187 0.000 1.001 53 F HN 0.112 nan 8.300 nan 0.000 0.479 54 L N -0.303 120.798 121.223 -0.203 0.000 2.012 54 L HA -0.227 4.105 4.340 -0.013 0.000 0.210 54 L C 2.448 179.114 176.870 -0.341 0.000 1.073 54 L CA 2.121 56.752 54.840 -0.348 0.000 0.748 54 L CB -0.990 40.741 42.059 -0.546 0.000 0.891 54 L HN 0.204 nan 8.230 nan 0.000 0.431 55 H N -1.201 117.756 119.070 -0.187 0.000 2.535 55 H HA 0.057 4.605 4.556 -0.013 0.000 0.273 55 H C 2.333 177.569 175.328 -0.154 0.000 0.983 55 H CA 0.865 56.811 56.048 -0.169 0.000 1.238 55 H CB 0.228 29.910 29.762 -0.135 0.000 1.412 55 H HN 0.351 nan 8.280 nan 0.000 0.562 56 L N 0.304 121.490 121.223 -0.062 0.000 2.043 56 L HA -0.174 4.159 4.340 -0.013 0.000 0.212 56 L C 1.264 178.147 176.870 0.022 0.000 1.075 56 L CA 1.348 56.104 54.840 -0.139 0.000 0.752 56 L CB -0.028 41.876 42.059 -0.258 0.000 0.891 56 L HN 0.065 nan 8.230 nan 0.000 0.432 57 S N -0.904 114.805 115.700 0.014 0.000 2.651 57 S HA 0.349 4.811 4.470 -0.013 0.000 0.246 57 S C 0.339 174.855 174.600 -0.140 0.000 1.039 57 S CA -0.393 57.836 58.200 0.048 0.000 1.013 57 S CB 0.217 63.478 63.200 0.102 0.000 0.861 57 S HN 0.117 nan 8.310 nan 0.000 0.485 58 I N 2.704 123.127 120.570 -0.246 0.000 2.363 58 I HA 0.144 4.306 4.170 -0.013 0.000 0.292 58 I C 0.998 177.075 176.117 -0.066 0.000 1.075 58 I CA -0.125 60.953 61.300 -0.370 0.000 1.333 58 I CB 0.930 38.663 38.000 -0.445 0.000 1.415 58 I HN 0.117 nan 8.210 nan 0.000 0.502 59 Q N 3.534 123.345 119.800 0.018 0.000 2.356 59 Q HA 0.132 4.465 4.340 -0.013 0.000 0.205 59 Q C 0.011 176.213 176.000 0.337 0.000 0.901 59 Q CA 0.267 56.129 55.803 0.098 0.000 0.938 59 Q CB 0.183 28.736 28.738 -0.309 0.000 1.081 59 Q HN 0.506 nan 8.270 nan 0.000 0.517 60 N N 1.005 119.884 118.700 0.298 0.000 2.569 60 N HA 0.209 4.941 4.740 -0.013 0.000 0.254 60 N C -2.297 173.279 175.510 0.111 0.000 1.004 60 N CA -2.047 51.133 53.050 0.216 0.000 0.904 60 N CB 1.769 40.277 38.487 0.035 0.000 1.165 60 N HN -0.256 nan 8.380 nan 0.000 0.513 61 P HA -0.127 nan 4.420 nan 0.000 0.222 61 P C 1.516 178.754 177.300 -0.102 0.000 1.142 61 P CA 0.399 63.480 63.100 -0.031 0.000 0.788 61 P CB 0.386 32.031 31.700 -0.093 0.000 0.767 62 L N -1.656 119.399 121.223 -0.281 0.000 2.189 62 L HA -0.106 4.226 4.340 -0.013 0.000 0.214 62 L C 1.094 177.642 176.870 -0.537 0.000 1.097 62 L CA 1.860 56.411 54.840 -0.481 0.000 0.764 62 L CB -1.038 40.546 42.059 -0.792 0.000 0.900 62 L HN -0.100 nan 8.230 nan 0.000 0.436 63 F N -1.627 118.360 119.950 0.062 0.000 2.772 63 F HA 0.294 4.813 4.527 -0.013 0.000 0.302 63 F C 1.828 177.739 175.800 0.184 0.000 1.136 63 F CA -0.125 57.959 58.000 0.140 0.000 1.322 63 F CB -0.198 38.917 39.000 0.191 0.000 0.967 63 F HN 0.078 nan 8.300 nan 0.000 0.513 64 Q N 0.065 120.004 119.800 0.231 0.000 2.378 64 Q HA 0.046 4.379 4.340 -0.013 0.000 0.216 64 Q C 0.648 176.806 176.000 0.264 0.000 0.892 64 Q CA -0.152 55.802 55.803 0.251 0.000 0.931 64 Q CB 0.287 29.169 28.738 0.241 0.000 1.086 64 Q HN 0.508 nan 8.270 nan 0.000 0.528 65 N N -0.495 118.314 118.700 0.183 0.000 2.260 65 N HA -0.093 4.640 4.740 -0.013 0.000 0.230 65 N C 0.803 176.420 175.510 0.179 0.000 1.323 65 N CA 0.711 53.854 53.050 0.154 0.000 0.897 65 N CB 0.395 38.949 38.487 0.111 0.000 1.146 65 N HN -0.111 nan 8.380 nan 0.000 0.460 66 S N -0.586 115.205 115.700 0.150 0.000 2.481 66 S HA -0.038 4.424 4.470 -0.013 0.000 0.231 66 S C 1.474 176.168 174.600 0.157 0.000 0.996 66 S CA 0.315 58.612 58.200 0.161 0.000 0.942 66 S CB -0.618 62.658 63.200 0.127 0.000 0.768 66 S HN 0.553 nan 8.310 nan 0.000 0.520 67 L N 0.915 122.220 121.223 0.137 0.000 2.492 67 L HA 0.225 4.557 4.340 -0.013 0.000 0.223 67 L C 0.502 177.460 176.870 0.146 0.000 1.132 67 L CA -0.005 54.909 54.840 0.124 0.000 0.850 67 L CB -0.361 41.757 42.059 0.099 0.000 0.966 67 L HN 0.296 nan 8.230 nan 0.000 0.454 68 I N 0.526 121.204 120.570 0.180 0.000 2.696 68 I HA -0.014 4.149 4.170 -0.013 0.000 0.284 68 I C 1.082 177.336 176.117 0.228 0.000 1.129 68 I CA 0.174 61.601 61.300 0.211 0.000 1.410 68 I CB 1.100 39.259 38.000 0.264 0.000 1.399 68 I HN 0.143 nan 8.210 nan 0.000 0.579 69 S N 6.463 122.300 115.700 0.228 0.000 2.560 69 S HA 0.203 4.665 4.470 -0.013 0.000 0.284 69 S C -0.207 174.653 174.600 0.433 0.000 1.327 69 S CA -0.479 57.900 58.200 0.299 0.000 1.055 69 S CB 0.778 64.149 63.200 0.285 0.000 0.868 69 S HN 0.471 nan 8.310 nan 0.000 0.506 70 K N 2.019 122.666 120.400 0.411 0.000 2.375 70 K HA 0.550 4.862 4.320 -0.013 0.000 0.249 70 K C -3.001 173.566 176.600 -0.055 0.000 0.942 70 K CA -2.407 54.101 56.287 0.369 0.000 0.806 70 K CB 1.519 34.297 32.500 0.464 0.000 1.227 70 K HN 0.422 nan 8.250 nan 0.000 0.430 71 P HA 0.131 nan 4.420 nan 0.000 0.272 71 P C 0.187 177.339 177.300 -0.247 0.000 1.223 71 P CA -0.096 62.429 63.100 -0.959 0.000 0.784 71 P CB 0.692 32.093 31.700 -0.498 0.000 0.923 72 S N 0.279 115.766 115.700 -0.354 0.000 2.461 72 S HA 0.219 4.681 4.470 -0.013 0.000 0.228 72 S C 0.888 175.387 174.600 -0.168 0.000 1.005 72 S CA 0.895 58.973 58.200 -0.204 0.000 0.942 72 S CB -0.152 62.949 63.200 -0.167 0.000 0.776 72 S HN 0.818 nan 8.310 nan 0.000 0.514 73 A N 0.367 123.072 122.820 -0.192 0.000 2.612 73 A HA 0.733 5.046 4.320 -0.013 0.000 0.293 73 A C -1.639 175.881 177.584 -0.108 0.000 1.075 73 A CA -0.728 51.214 52.037 -0.158 0.000 0.680 73 A CB 0.892 19.663 19.000 -0.380 0.000 1.279 73 A HN 0.195 nan 8.150 nan 0.000 0.411 74 I N 1.353 121.864 120.570 -0.098 0.000 2.436 74 I HA 0.464 4.626 4.170 -0.013 0.000 0.289 74 I C -0.959 175.063 176.117 -0.159 0.000 1.010 74 I CA -0.364 60.879 61.300 -0.095 0.000 1.098 74 I CB 1.694 39.661 38.000 -0.055 0.000 1.266 74 I HN 0.478 nan 8.210 nan 0.000 0.434 75 I N 6.885 127.391 120.570 -0.107 0.000 2.433 75 I HA 0.373 4.536 4.170 -0.013 0.000 0.292 75 I C -0.602 175.472 176.117 -0.071 0.000 1.001 75 I CA -0.589 60.673 61.300 -0.063 0.000 1.119 75 I CB 1.893 39.891 38.000 -0.003 0.000 1.289 75 I HN 0.349 nan 8.210 nan 0.000 0.438 76 L N 8.010 129.179 121.223 -0.090 0.000 2.435 76 L HA 0.398 4.730 4.340 -0.013 0.000 0.253 76 L C -2.295 174.546 176.870 -0.047 0.000 1.087 76 L CA -1.694 53.081 54.840 -0.107 0.000 0.950 76 L CB 0.441 42.366 42.059 -0.222 0.000 1.304 76 L HN 0.287 nan 8.230 nan 0.000 0.453 77 P HA 0.089 nan 4.420 nan 0.000 0.271 77 P C 0.530 177.839 177.300 0.015 0.000 1.218 77 P CA -0.031 63.074 63.100 0.008 0.000 0.780 77 P CB 1.690 33.406 31.700 0.027 0.000 0.901 78 G N 0.314 109.122 108.800 0.013 0.000 3.228 78 G HA2 0.268 4.220 3.960 -0.013 0.000 0.245 78 G HA3 0.268 4.220 3.960 -0.013 0.000 0.245 78 G C 0.092 175.014 174.900 0.037 0.000 1.051 78 G CA 0.062 45.176 45.100 0.022 0.000 0.809 78 G HN 0.716 nan 8.290 nan 0.000 0.531 79 S N -0.961 114.752 115.700 0.022 0.000 2.625 79 S HA 0.373 4.835 4.470 -0.013 0.000 0.271 79 S C 0.914 175.438 174.600 -0.128 0.000 1.161 79 S CA -0.155 58.035 58.200 -0.017 0.000 0.820 79 S CB 1.570 64.735 63.200 -0.059 0.000 1.137 79 S HN 0.181 nan 8.310 nan 0.000 0.470 80 K N 0.454 120.599 120.400 -0.426 0.000 2.097 80 K HA -0.070 4.242 4.320 -0.013 0.000 0.206 80 K C 1.156 177.572 176.600 -0.307 0.000 1.049 80 K CA 1.821 57.702 56.287 -0.677 0.000 0.933 80 K CB -0.453 31.312 32.500 -1.225 0.000 0.717 80 K HN 0.550 nan 8.250 nan 0.000 0.442 81 E N 1.441 121.510 120.200 -0.218 0.000 2.077 81 E HA -0.132 4.210 4.350 -0.013 0.000 0.193 81 E C 1.904 178.458 176.600 -0.076 0.000 0.989 81 E CA 1.523 57.847 56.400 -0.127 0.000 0.800 81 E CB -0.012 29.626 29.700 -0.104 0.000 0.746 81 E HN 0.448 nan 8.360 nan 0.000 0.452 82 E N 0.020 120.181 120.200 -0.065 0.000 2.110 82 E HA -0.179 4.163 4.350 -0.013 0.000 0.193 82 E C 1.962 178.558 176.600 -0.007 0.000 0.988 82 E CA 0.658 57.043 56.400 -0.026 0.000 0.804 82 E CB -0.088 29.603 29.700 -0.015 0.000 0.745 82 E HN 0.115 nan 8.360 nan 0.000 0.458 83 L N 0.881 122.095 121.223 -0.016 0.000 2.027 83 L HA -0.153 4.179 4.340 -0.013 0.000 0.206 83 L C 2.414 179.299 176.870 0.025 0.000 1.074 83 L CA 1.893 56.744 54.840 0.019 0.000 0.745 83 L CB -0.821 41.260 42.059 0.036 0.000 0.898 83 L HN -0.026 nan 8.230 nan 0.000 0.433 84 S N -0.348 115.346 115.700 -0.011 0.000 2.359 84 S HA -0.209 4.254 4.470 -0.013 0.000 0.224 84 S C 1.883 176.501 174.600 0.031 0.000 1.035 84 S CA 1.697 59.901 58.200 0.008 0.000 1.018 84 S CB -0.431 62.752 63.200 -0.029 0.000 0.876 84 S HN 0.646 nan 8.310 nan 0.000 0.448 85 N N 0.549 119.261 118.700 0.020 0.000 2.244 85 N HA -0.026 4.707 4.740 -0.013 0.000 0.183 85 N C 1.746 177.287 175.510 0.052 0.000 1.016 85 N CA 1.503 54.577 53.050 0.039 0.000 0.866 85 N CB -0.997 37.509 38.487 0.033 0.000 0.980 85 N HN 0.458 nan 8.380 nan 0.000 0.430 86 T N 1.903 116.485 114.554 0.047 0.000 2.708 86 T HA -0.000 4.342 4.350 -0.013 0.000 0.266 86 T C 2.135 176.872 174.700 0.063 0.000 1.037 86 T CA 0.698 62.830 62.100 0.053 0.000 1.146 86 T CB -0.141 68.757 68.868 0.050 0.000 0.865 86 T HN 0.156 nan 8.240 nan 0.000 0.435 87 I N 0.696 121.314 120.570 0.079 0.000 2.163 87 I HA -0.221 3.942 4.170 -0.013 0.000 0.243 87 I C 2.785 178.943 176.117 0.069 0.000 1.085 87 I CA 1.463 62.817 61.300 0.091 0.000 1.347 87 I CB -0.337 37.756 38.000 0.155 0.000 1.044 87 I HN 0.139 nan 8.210 nan 0.000 0.408 88 R N -0.225 120.316 120.500 0.068 0.000 2.091 88 R HA -0.183 4.149 4.340 -0.013 0.000 0.238 88 R C 2.405 178.742 176.300 0.061 0.000 1.136 88 R CA 1.809 57.944 56.100 0.059 0.000 0.959 88 R CB -0.729 29.607 30.300 0.059 0.000 0.856 88 R HN 0.437 nan 8.270 nan 0.000 0.437 89 c N 0.337 118.978 118.600 0.068 0.000 2.446 89 c HA 0.003 4.565 4.570 -0.013 0.000 0.277 89 c C 2.531 176.683 174.090 0.103 0.000 1.275 89 c CA 0.302 56.676 56.329 0.075 0.000 1.727 89 c CB -0.643 41.909 42.510 0.070 0.000 2.010 89 c HN 0.436 nan 8.230 nan 0.000 0.486 90 I N 0.559 121.189 120.570 0.100 0.000 2.361 90 I HA -0.208 3.955 4.170 -0.013 0.000 0.251 90 I C 2.708 178.947 176.117 0.203 0.000 1.133 90 I CA 1.387 62.785 61.300 0.163 0.000 1.413 90 I CB -0.496 37.559 38.000 0.091 0.000 1.073 90 I HN 0.355 nan 8.210 nan 0.000 0.424 91 R N 0.825 121.384 120.500 0.099 0.000 2.148 91 R HA -0.109 4.223 4.340 -0.013 0.000 0.227 91 R C 2.082 178.413 176.300 0.052 0.000 1.103 91 R CA 0.848 56.980 56.100 0.054 0.000 0.983 91 R CB -0.218 30.092 30.300 0.016 0.000 0.874 91 R HN 0.375 nan 8.270 nan 0.000 0.451 92 K N 0.190 120.630 120.400 0.067 0.000 2.362 92 K HA -0.039 4.273 4.320 -0.013 0.000 0.200 92 K C 1.255 177.880 176.600 0.042 0.000 1.046 92 K CA 0.813 57.126 56.287 0.043 0.000 0.952 92 K CB 0.082 32.604 32.500 0.037 0.000 0.753 92 K HN 0.166 nan 8.250 nan 0.000 0.466 93 G N 0.158 109.017 108.800 0.099 0.000 2.606 93 G HA2 0.095 4.047 3.960 -0.013 0.000 0.262 93 G HA3 0.095 4.047 3.960 -0.013 0.000 0.262 93 G C 0.127 174.954 174.900 -0.122 0.000 1.394 93 G CA -0.357 44.741 45.100 -0.003 0.000 1.044 93 G HN 0.147 nan 8.290 nan 0.000 0.553 94 S N -1.525 113.942 115.700 -0.387 0.000 2.588 94 S HA 0.208 4.671 4.470 -0.013 0.000 0.245 94 S C -0.529 173.916 174.600 -0.258 0.000 1.021 94 S CA -0.801 57.227 58.200 -0.286 0.000 1.006 94 S CB -0.317 62.710 63.200 -0.287 0.000 0.830 94 S HN 0.427 nan 8.310 nan 0.000 0.468 95 W N 1.948 123.249 121.300 0.003 0.000 2.202 95 W HA 0.440 5.093 4.660 -0.012 0.000 0.332 95 W C 0.419 176.948 176.519 0.018 0.000 1.263 95 W CA -0.652 56.708 57.345 0.026 0.000 1.223 95 W CB 0.377 29.857 29.460 0.033 0.000 1.128 95 W HN -0.048 nan 8.180 nan 0.000 0.573 96 T N 4.079 118.831 114.554 0.330 0.000 2.780 96 T HA 0.326 4.669 4.350 -0.013 0.000 0.294 96 T C 0.120 174.953 174.700 0.222 0.000 0.949 96 T CA -0.460 61.761 62.100 0.201 0.000 1.074 96 T CB 0.226 69.205 68.868 0.185 0.000 0.910 96 T HN 0.107 nan 8.240 nan 0.000 0.501 97 I N 4.083 124.703 120.570 0.082 0.000 2.441 97 I HA 0.290 4.452 4.170 -0.013 0.000 0.287 97 I C 0.671 176.864 176.117 0.127 0.000 1.049 97 I CA -0.358 60.991 61.300 0.083 0.000 1.381 97 I CB 0.487 38.456 38.000 -0.052 0.000 1.409 97 I HN 0.239 nan 8.210 nan 0.000 0.523 98 R N 7.139 127.753 120.500 0.189 0.000 2.480 98 R HA 0.582 4.914 4.340 -0.013 0.000 0.306 98 R C -1.137 175.263 176.300 0.166 0.000 0.958 98 R CA -0.849 55.350 56.100 0.165 0.000 0.861 98 R CB 1.827 32.241 30.300 0.191 0.000 1.171 98 R HN 0.548 nan 8.270 nan 0.000 0.445 99 L N 2.780 124.092 121.223 0.149 0.000 2.309 99 L HA 0.590 4.923 4.340 -0.013 0.000 0.282 99 L C 0.413 177.351 176.870 0.112 0.000 1.036 99 L CA -0.654 54.267 54.840 0.136 0.000 0.806 99 L CB 1.459 43.604 42.059 0.144 0.000 1.220 99 L HN 0.306 nan 8.230 nan 0.000 0.429 100 R N 1.160 121.726 120.500 0.109 0.000 2.575 100 R HA 0.428 4.760 4.340 -0.013 0.000 0.293 100 R C -0.225 176.128 176.300 0.090 0.000 0.983 100 R CA -0.169 55.998 56.100 0.111 0.000 0.887 100 R CB 2.200 32.583 30.300 0.139 0.000 1.184 100 R HN 0.743 nan 8.270 nan 0.000 0.445 101 S N 1.596 117.351 115.700 0.091 0.000 2.860 101 S HA 0.207 4.669 4.470 -0.013 0.000 0.181 101 S C 1.274 175.918 174.600 0.073 0.000 0.763 101 S CA 0.612 58.856 58.200 0.075 0.000 0.829 101 S CB 0.088 63.339 63.200 0.084 0.000 0.793 101 S HN 0.742 nan 8.310 nan 0.000 0.614 102 G N -1.067 107.786 108.800 0.089 0.000 2.986 102 G HA2 0.411 4.363 3.960 -0.013 0.000 0.213 102 G HA3 0.411 4.363 3.960 -0.013 0.000 0.213 102 G C 1.020 176.017 174.900 0.162 0.000 1.156 102 G CA 0.464 45.635 45.100 0.118 0.000 0.763 102 G HN 1.450 nan 8.290 nan 0.000 0.547 103 G N -0.004 108.887 108.800 0.152 0.000 2.153 103 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.252 103 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.252 103 G C 0.797 175.795 174.900 0.165 0.000 0.994 103 G CA 0.537 45.739 45.100 0.170 0.000 0.698 103 G HN 0.571 nan 8.290 nan 0.000 0.521 104 H N 0.027 119.155 119.070 0.097 0.000 2.547 104 H HA 0.175 4.724 4.556 -0.012 0.000 0.266 104 H C 1.841 177.208 175.328 0.066 0.000 0.988 104 H CA 0.856 56.960 56.048 0.093 0.000 1.147 104 H CB 0.267 30.000 29.762 -0.048 0.000 1.365 104 H HN 0.472 nan 8.280 nan 0.000 0.589 105 S N 1.074 116.821 115.700 0.079 0.000 2.784 105 S HA -0.161 4.302 4.470 -0.013 0.000 0.322 105 S C 1.043 175.675 174.600 0.052 0.000 1.234 105 S CA -0.337 57.817 58.200 -0.076 0.000 1.064 105 S CB 0.020 63.107 63.200 -0.188 0.000 0.787 105 S HN 0.216 nan 8.310 nan 0.000 0.506 106 Y N 2.918 123.242 120.300 0.040 0.000 2.403 106 Y HA 0.003 4.545 4.550 -0.013 0.000 0.291 106 Y C 2.148 178.050 175.900 0.002 0.000 1.143 106 Y CA 0.754 58.905 58.100 0.085 0.000 1.257 106 Y CB -0.108 38.428 38.460 0.126 0.000 0.984 106 Y HN 0.678 nan 8.280 nan 0.000 0.550 107 E N -1.231 118.946 120.200 -0.038 0.000 2.548 107 E HA 0.220 4.562 4.350 -0.013 0.000 0.206 107 E C 1.390 177.337 176.600 -1.088 0.000 1.005 107 E CA 0.500 56.715 56.400 -0.309 0.000 0.951 107 E CB 0.287 29.878 29.700 -0.182 0.000 1.035 107 E HN 0.389 nan 8.360 nan 0.000 0.470 108 G N 1.941 110.149 108.800 -0.988 0.000 2.198 108 G HA2 -0.300 3.653 3.960 -0.013 0.000 0.260 108 G HA3 -0.300 3.653 3.960 -0.013 0.000 0.260 108 G C 0.895 175.058 174.900 -1.229 0.000 1.025 108 G CA 0.482 44.744 45.100 -1.397 0.000 0.769 108 G HN 0.363 nan 8.290 nan 0.000 0.507 109 L N 0.781 121.556 121.223 -0.746 0.000 2.552 109 L HA 0.041 4.373 4.340 -0.013 0.000 0.227 109 L C 2.644 179.251 176.870 -0.438 0.000 1.146 109 L CA 1.362 55.865 54.840 -0.563 0.000 0.858 109 L CB -0.177 41.585 42.059 -0.494 0.000 0.969 109 L HN 0.498 nan 8.230 nan 0.000 0.451 110 S N -0.859 114.605 115.700 -0.394 0.000 2.528 110 S HA -0.076 4.386 4.470 -0.013 0.000 0.219 110 S C 0.996 175.601 174.600 0.008 0.000 0.985 110 S CA 0.029 58.161 58.200 -0.114 0.000 0.914 110 S CB -0.145 63.092 63.200 0.061 0.000 0.776 110 S HN 0.631 nan 8.310 nan 0.000 0.526 111 Y N 0.363 120.604 120.300 -0.098 0.000 2.888 111 Y HA 0.489 5.032 4.550 -0.013 0.000 0.260 111 Y C 0.009 175.885 175.900 -0.040 0.000 1.113 111 Y CA -0.627 57.486 58.100 0.023 0.000 1.237 111 Y CB -0.420 38.059 38.460 0.032 0.000 1.307 111 Y HN 0.233 nan 8.280 nan 0.000 0.580 112 T N -1.701 112.541 114.554 -0.519 0.000 2.906 112 T HA 0.774 5.117 4.350 -0.013 0.000 0.295 112 T C -0.705 173.478 174.700 -0.862 0.000 1.075 112 T CA -0.670 61.084 62.100 -0.578 0.000 1.005 112 T CB 2.120 70.751 68.868 -0.394 0.000 1.136 112 T HN 0.384 nan 8.240 nan 0.000 0.498 113 S N -0.048 115.175 115.700 -0.796 0.000 2.560 113 S HA 0.341 4.804 4.470 -0.013 0.000 0.283 113 S C -0.543 173.970 174.600 -0.145 0.000 1.141 113 S CA -0.582 57.309 58.200 -0.514 0.000 0.902 113 S CB 1.589 64.362 63.200 -0.713 0.000 1.104 113 S HN 0.702 nan 8.310 nan 0.000 0.454 114 D N 1.971 122.344 120.400 -0.045 0.000 2.269 114 D HA 0.076 4.708 4.640 -0.013 0.000 0.208 114 D C 1.145 177.496 176.300 0.085 0.000 0.963 114 D CA 1.433 55.453 54.000 0.033 0.000 0.864 114 D CB 0.022 40.837 40.800 0.025 0.000 0.936 114 D HN 0.738 nan 8.370 nan 0.000 0.505 115 T N -1.565 113.050 114.554 0.102 0.000 2.929 115 T HA 0.513 4.855 4.350 -0.013 0.000 0.284 115 T C -2.791 172.078 174.700 0.281 0.000 1.014 115 T CA -2.252 59.934 62.100 0.144 0.000 1.051 115 T CB 1.889 70.825 68.868 0.113 0.000 1.028 115 T HN -0.308 nan 8.240 nan 0.000 0.485 116 P HA 0.230 nan 4.420 nan 0.000 0.261 116 P C -0.806 176.831 177.300 0.561 0.000 1.173 116 P CA 0.028 63.348 63.100 0.367 0.000 0.760 116 P CB -0.133 31.695 31.700 0.215 0.000 0.783 117 F N 1.772 121.910 119.950 0.313 0.000 2.626 117 F HA 0.725 5.244 4.527 -0.013 0.000 0.311 117 F C -1.271 174.595 175.800 0.109 0.000 1.088 117 F CA -1.435 56.711 58.000 0.243 0.000 0.949 117 F CB 1.239 40.322 39.000 0.139 0.000 1.322 117 F HN -0.041 nan 8.300 nan 0.000 0.461 118 I N 3.557 124.181 120.570 0.090 0.000 2.378 118 I HA 0.326 4.488 4.170 -0.013 0.000 0.291 118 I C -0.935 175.222 176.117 0.067 0.000 0.992 118 I CA -0.738 60.474 61.300 -0.146 0.000 1.154 118 I CB 1.578 39.412 38.000 -0.277 0.000 1.315 118 I HN 0.643 nan 8.210 nan 0.000 0.448 119 L N 8.302 129.539 121.223 0.024 0.000 2.260 119 L HA 0.461 4.793 4.340 -0.013 0.000 0.289 119 L C -0.352 176.547 176.870 0.048 0.000 1.057 119 L CA 0.207 55.122 54.840 0.125 0.000 0.811 119 L CB 0.240 42.377 42.059 0.129 0.000 1.184 119 L HN 0.351 nan 8.230 nan 0.000 0.429 120 I N 5.251 125.867 120.570 0.078 0.000 2.287 120 I HA 0.220 4.382 4.170 -0.013 0.000 0.290 120 I C -0.113 176.036 176.117 0.052 0.000 1.069 120 I CA -0.249 61.083 61.300 0.053 0.000 1.237 120 I CB 0.593 38.641 38.000 0.080 0.000 1.418 120 I HN 0.564 nan 8.210 nan 0.000 0.481 121 D N 6.978 127.385 120.400 0.011 0.000 2.249 121 D HA 0.242 4.874 4.640 -0.013 0.000 0.246 121 D C 0.387 176.688 176.300 0.001 0.000 1.114 121 D CA -0.314 53.691 54.000 0.008 0.000 0.854 121 D CB 1.823 42.602 40.800 -0.035 0.000 1.132 121 D HN 0.465 nan 8.370 nan 0.000 0.461 122 L N 4.697 125.935 121.223 0.026 0.000 2.685 122 L HA 0.083 4.416 4.340 -0.013 0.000 0.233 122 L C 2.282 179.161 176.870 0.015 0.000 1.173 122 L CA -0.142 54.714 54.840 0.026 0.000 0.961 122 L CB -0.259 41.825 42.059 0.040 0.000 1.217 122 L HN 0.477 nan 8.230 nan 0.000 0.478 123 M N -1.836 117.771 119.600 0.012 0.000 2.267 123 M HA -0.127 4.345 4.480 -0.013 0.000 0.263 123 M C 1.090 177.395 176.300 0.008 0.000 1.063 123 M CA 1.744 57.056 55.300 0.020 0.000 1.090 123 M CB -0.412 32.238 32.600 0.083 0.000 1.392 123 M HN 0.132 nan 8.290 nan 0.000 0.422 124 N N 1.404 120.103 118.700 -0.003 0.000 2.463 124 N HA 0.187 4.919 4.740 -0.013 0.000 0.181 124 N C 0.330 175.850 175.510 0.016 0.000 1.078 124 N CA 0.648 53.700 53.050 0.002 0.000 0.902 124 N CB -0.008 38.472 38.487 -0.012 0.000 0.970 124 N HN 0.460 nan 8.380 nan 0.000 0.451 125 L N 2.326 123.560 121.223 0.018 0.000 2.598 125 L HA 0.213 4.546 4.340 -0.013 0.000 0.241 125 L C 0.321 177.182 176.870 -0.016 0.000 1.244 125 L CA -0.283 54.570 54.840 0.021 0.000 1.198 125 L CB -0.277 41.807 42.059 0.041 0.000 1.448 125 L HN 0.072 nan 8.230 nan 0.000 0.406 126 N N 0.521 119.215 118.700 -0.011 0.000 2.416 126 N HA 0.068 4.800 4.740 -0.013 0.000 0.267 126 N C 0.015 175.518 175.510 -0.011 0.000 1.294 126 N CA -0.539 52.497 53.050 -0.022 0.000 0.891 126 N CB 0.322 38.789 38.487 -0.033 0.000 1.238 126 N HN 0.258 nan 8.380 nan 0.000 0.508 127 R N 0.063 120.558 120.500 -0.008 0.000 2.340 127 R HA 0.447 4.779 4.340 -0.013 0.000 0.300 127 R C -0.591 175.717 176.300 0.013 0.000 1.069 127 R CA -0.422 55.683 56.100 0.008 0.000 0.984 127 R CB 1.510 31.819 30.300 0.016 0.000 1.003 127 R HN -0.054 nan 8.270 nan 0.000 0.459 128 V N 2.045 121.977 119.914 0.031 0.000 2.448 128 V HA 0.245 4.357 4.120 -0.013 0.000 0.295 128 V C -0.273 175.854 176.094 0.055 0.000 1.025 128 V CA -0.517 61.807 62.300 0.040 0.000 0.859 128 V CB 1.789 33.632 31.823 0.034 0.000 0.988 128 V HN 0.742 nan 8.190 nan 0.000 0.431 129 S N 6.027 121.776 115.700 0.082 0.000 2.594 129 S HA 0.632 5.094 4.470 -0.013 0.000 0.322 129 S C -0.608 174.039 174.600 0.078 0.000 1.085 129 S CA -0.490 57.763 58.200 0.089 0.000 1.116 129 S CB 0.220 63.494 63.200 0.122 0.000 0.979 129 S HN 0.549 nan 8.310 nan 0.000 0.465 130 I N 3.971 124.566 120.570 0.043 0.000 2.365 130 I HA 0.289 4.452 4.170 -0.013 0.000 0.291 130 I C -0.157 175.974 176.117 0.022 0.000 1.004 130 I CA -0.446 60.863 61.300 0.016 0.000 1.311 130 I CB 1.118 39.118 38.000 0.000 0.000 1.401 130 I HN 0.522 nan 8.210 nan 0.000 0.491 131 D N 7.127 127.535 120.400 0.013 0.000 2.460 131 D HA 0.241 4.874 4.640 -0.013 0.000 0.232 131 D C 0.638 176.934 176.300 -0.007 0.000 1.079 131 D CA -0.272 53.738 54.000 0.016 0.000 0.864 131 D CB 1.187 42.007 40.800 0.035 0.000 1.048 131 D HN 0.428 nan 8.370 nan 0.000 0.523 132 L N 2.483 123.702 121.223 -0.007 0.000 2.376 132 L HA -0.034 4.298 4.340 -0.013 0.000 0.219 132 L C 1.866 178.726 176.870 -0.016 0.000 1.133 132 L CA 0.549 55.379 54.840 -0.017 0.000 0.816 132 L CB 0.103 42.153 42.059 -0.015 0.000 0.933 132 L HN 0.312 nan 8.230 nan 0.000 0.449 133 E N -0.130 120.066 120.200 -0.007 0.000 2.158 133 E HA -0.098 4.244 4.350 -0.013 0.000 0.191 133 E C 2.239 178.833 176.600 -0.009 0.000 0.982 133 E CA 1.415 57.812 56.400 -0.005 0.000 0.823 133 E CB -0.021 29.681 29.700 0.002 0.000 0.766 133 E HN 0.485 nan 8.360 nan 0.000 0.468 134 S N -0.387 115.307 115.700 -0.010 0.000 2.511 134 S HA 0.080 4.543 4.470 -0.013 0.000 0.214 134 S C 0.336 174.915 174.600 -0.035 0.000 0.997 134 S CA -0.166 58.023 58.200 -0.017 0.000 0.908 134 S CB 0.109 63.302 63.200 -0.010 0.000 0.803 134 S HN 0.150 nan 8.310 nan 0.000 0.504 135 E N 1.797 121.972 120.200 -0.041 0.000 2.252 135 E HA -0.159 4.184 4.350 -0.013 0.000 0.218 135 E C -0.227 176.324 176.600 -0.081 0.000 1.253 135 E CA 0.750 57.114 56.400 -0.061 0.000 0.705 135 E CB -2.280 27.381 29.700 -0.064 0.000 1.172 135 E HN 0.857 nan 8.360 nan 0.000 0.369 136 T N -3.129 111.375 114.554 -0.084 0.000 2.865 136 T HA 0.858 5.200 4.350 -0.013 0.000 0.294 136 T C -0.601 174.020 174.700 -0.131 0.000 1.119 136 T CA -0.421 61.601 62.100 -0.130 0.000 1.007 136 T CB 2.583 71.362 68.868 -0.149 0.000 1.225 136 T HN 0.492 nan 8.240 nan 0.000 0.515 137 A N -0.036 122.664 122.820 -0.202 0.000 2.520 137 A HA 0.655 4.968 4.320 -0.013 0.000 0.298 137 A C -1.956 175.512 177.584 -0.193 0.000 1.051 137 A CA -1.058 50.897 52.037 -0.138 0.000 0.690 137 A CB 1.014 19.929 19.000 -0.141 0.000 1.281 137 A HN 0.819 nan 8.150 nan 0.000 0.402 138 W N 1.522 122.795 121.300 -0.044 0.000 2.390 138 W HA 0.552 5.203 4.660 -0.016 0.000 0.312 138 W C -0.548 175.937 176.519 -0.057 0.000 1.123 138 W CA -0.232 57.092 57.345 -0.035 0.000 1.202 138 W CB 2.048 31.494 29.460 -0.024 0.000 1.251 138 W HN 0.443 nan 8.180 nan 0.000 0.511 139 V N 4.058 124.102 119.914 0.217 0.000 2.380 139 V HA 0.152 4.264 4.120 -0.013 0.000 0.286 139 V C -0.024 176.094 176.094 0.039 0.000 1.015 139 V CA -1.294 61.062 62.300 0.094 0.000 0.834 139 V CB 0.930 32.786 31.823 0.054 0.000 1.009 139 V HN 0.484 nan 8.190 nan 0.000 0.428 140 E N 1.964 122.116 120.200 -0.079 0.000 2.413 140 E HA 0.027 4.369 4.350 -0.013 0.000 0.263 140 E C 1.044 177.573 176.600 -0.119 0.000 1.015 140 E CA 0.473 56.721 56.400 -0.254 0.000 0.916 140 E CB 0.825 30.381 29.700 -0.240 0.000 0.947 140 E HN 0.858 nan 8.360 nan 0.000 0.440 141 S N 1.666 117.266 115.700 -0.165 0.000 2.555 141 S HA -0.040 4.422 4.470 -0.013 0.000 0.230 141 S C 1.622 176.238 174.600 0.026 0.000 0.978 141 S CA 0.386 58.570 58.200 -0.027 0.000 0.934 141 S CB 0.193 63.328 63.200 -0.107 0.000 0.766 141 S HN 0.620 nan 8.310 nan 0.000 0.533 142 G N 0.876 109.671 108.800 -0.008 0.000 2.813 142 G HA2 0.182 4.135 3.960 -0.013 0.000 0.209 142 G HA3 0.182 4.135 3.960 -0.013 0.000 0.209 142 G C 0.319 175.209 174.900 -0.017 0.000 1.150 142 G CA -0.256 44.846 45.100 0.002 0.000 0.785 142 G HN 0.502 nan 8.290 nan 0.000 0.535 143 S N 0.942 116.632 115.700 -0.017 0.000 2.562 143 S HA 0.366 4.829 4.470 -0.013 0.000 0.281 143 S C 0.821 175.386 174.600 -0.058 0.000 1.333 143 S CA -0.108 58.069 58.200 -0.039 0.000 1.052 143 S CB 1.049 64.234 63.200 -0.026 0.000 0.884 143 S HN 0.518 nan 8.310 nan 0.000 0.506 144 T N 0.722 115.214 114.554 -0.103 0.000 2.847 144 T HA 0.420 4.763 4.350 -0.013 0.000 0.279 144 T C 1.494 176.067 174.700 -0.212 0.000 0.984 144 T CA -0.945 61.066 62.100 -0.148 0.000 0.988 144 T CB 0.295 69.065 68.868 -0.163 0.000 1.040 144 T HN 0.395 nan 8.240 nan 0.000 0.528 145 L N 0.887 121.919 121.223 -0.318 0.000 2.042 145 L HA 0.029 4.361 4.340 -0.013 0.000 0.210 145 L C 3.029 179.544 176.870 -0.592 0.000 1.076 145 L CA 1.716 56.222 54.840 -0.557 0.000 0.749 145 L CB -1.274 40.412 42.059 -0.621 0.000 0.893 145 L HN 0.999 nan 8.230 nan 0.000 0.432 146 G N -0.244 108.401 108.800 -0.258 0.000 2.421 146 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.216 146 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.216 146 G C 1.421 176.334 174.900 0.022 0.000 1.171 146 G CA 0.629 45.711 45.100 -0.031 0.000 0.775 146 G HN 0.411 nan 8.290 nan 0.000 0.543 147 E N -0.340 119.831 120.200 -0.049 0.000 2.077 147 E HA -0.115 4.227 4.350 -0.013 0.000 0.193 147 E C 2.370 179.014 176.600 0.073 0.000 0.989 147 E CA 0.829 57.234 56.400 0.009 0.000 0.800 147 E CB -0.180 29.492 29.700 -0.048 0.000 0.746 147 E HN 0.343 nan 8.360 nan 0.000 0.452 148 L N 0.265 121.471 121.223 -0.028 0.000 1.994 148 L HA -0.197 4.135 4.340 -0.013 0.000 0.208 148 L C 1.995 178.971 176.870 0.176 0.000 1.071 148 L CA 1.768 56.606 54.840 -0.004 0.000 0.745 148 L CB -0.644 41.334 42.059 -0.136 0.000 0.892 148 L HN 0.092 nan 8.230 nan 0.000 0.431 149 Y N -1.294 119.137 120.300 0.219 0.000 2.165 149 Y HA -0.286 4.254 4.550 -0.017 0.000 0.286 149 Y C 2.620 178.658 175.900 0.229 0.000 1.155 149 Y CA 1.532 59.803 58.100 0.285 0.000 1.164 149 Y CB -1.527 37.040 38.460 0.179 0.000 0.978 149 Y HN 0.343 nan 8.280 nan 0.000 0.513 150 Y N 0.271 120.710 120.300 0.231 0.000 2.145 150 Y HA -0.202 4.358 4.550 0.017 0.000 0.286 150 Y C 2.498 178.476 175.900 0.129 0.000 1.145 150 Y CA 1.544 59.729 58.100 0.142 0.000 1.148 150 Y CB -0.628 37.884 38.460 0.086 0.000 0.981 150 Y HN 0.036 nan 8.280 nan 0.000 0.507 151 A N 0.332 123.271 122.820 0.198 0.000 1.908 151 A HA -0.188 4.124 4.320 -0.013 0.000 0.218 151 A C 2.280 179.887 177.584 0.037 0.000 1.181 151 A CA 2.064 54.153 52.037 0.086 0.000 0.627 151 A CB -1.138 17.928 19.000 0.110 0.000 0.818 151 A HN 0.588 nan 8.150 nan 0.000 0.445 152 I N -0.663 119.980 120.570 0.123 0.000 2.202 152 I HA -0.211 3.951 4.170 -0.013 0.000 0.242 152 I C 2.576 178.758 176.117 0.109 0.000 1.091 152 I CA 1.759 63.130 61.300 0.119 0.000 1.368 152 I CB -0.680 37.441 38.000 0.202 0.000 1.058 152 I HN 0.240 nan 8.210 nan 0.000 0.410 153 T N 0.130 114.787 114.554 0.172 0.000 2.788 153 T HA -0.155 4.188 4.350 -0.013 0.000 0.268 153 T C 1.789 176.458 174.700 -0.051 0.000 1.044 153 T CA 1.131 63.292 62.100 0.103 0.000 1.139 153 T CB -0.191 68.710 68.868 0.056 0.000 0.867 153 T HN 0.291 nan 8.240 nan 0.000 0.454 154 E N 1.264 121.358 120.200 -0.175 0.000 2.204 154 E HA -0.074 4.269 4.350 -0.013 0.000 0.194 154 E C 2.605 179.153 176.600 -0.087 0.000 0.989 154 E CA 1.230 57.509 56.400 -0.201 0.000 0.824 154 E CB -0.214 29.290 29.700 -0.327 0.000 0.756 154 E HN 0.656 nan 8.360 nan 0.000 0.477 155 S N -0.867 114.802 115.700 -0.052 0.000 2.458 155 S HA 0.052 4.514 4.470 -0.013 0.000 0.223 155 S C 1.042 175.627 174.600 -0.025 0.000 1.019 155 S CA 0.182 58.364 58.200 -0.029 0.000 0.937 155 S CB 0.454 63.642 63.200 -0.019 0.000 0.788 155 S HN 0.023 nan 8.310 nan 0.000 0.511 156 S N -0.018 115.669 115.700 -0.020 0.000 2.542 156 S HA 0.463 4.926 4.470 -0.013 0.000 0.276 156 S C 0.130 174.725 174.600 -0.008 0.000 1.148 156 S CA -0.035 58.151 58.200 -0.023 0.000 0.886 156 S CB 1.344 64.520 63.200 -0.040 0.000 1.109 156 S HN 0.455 nan 8.310 nan 0.000 0.458 157 S N 2.804 118.496 115.700 -0.013 0.000 2.575 157 S HA 0.318 4.780 4.470 -0.013 0.000 0.215 157 S C 0.643 175.228 174.600 -0.025 0.000 0.966 157 S CA -0.171 58.028 58.200 -0.002 0.000 0.911 157 S CB -0.237 62.957 63.200 -0.010 0.000 0.780 157 S HN 0.658 nan 8.310 nan 0.000 0.514 158 K N 0.617 120.984 120.400 -0.055 0.000 2.469 158 K HA 0.438 4.751 4.320 -0.013 0.000 0.204 158 K C -0.747 175.772 176.600 -0.135 0.000 1.047 158 K CA -0.037 56.198 56.287 -0.087 0.000 1.072 158 K CB 0.688 33.147 32.500 -0.068 0.000 0.863 158 K HN 0.315 nan 8.250 nan 0.000 0.530 159 L N -0.133 120.983 121.223 -0.179 0.000 2.370 159 L HA 0.644 4.977 4.340 -0.013 0.000 0.266 159 L C 0.121 176.631 176.870 -0.600 0.000 1.002 159 L CA -0.973 53.694 54.840 -0.288 0.000 0.818 159 L CB 2.147 44.090 42.059 -0.193 0.000 1.325 159 L HN 0.052 nan 8.230 nan 0.000 0.418 160 G N 0.621 108.901 108.800 -0.867 0.000 2.827 160 G HA2 0.716 4.668 3.960 -0.013 0.000 0.296 160 G HA3 0.716 4.668 3.960 -0.013 0.000 0.296 160 G C -2.326 172.127 174.900 -0.746 0.000 1.362 160 G CA -0.328 43.715 45.100 -1.761 0.000 0.809 160 G HN 0.286 nan 8.290 nan 0.000 0.522 161 F N -0.495 119.039 119.950 -0.692 0.000 2.641 161 F HA 0.651 5.169 4.527 -0.014 0.000 0.308 161 F C -0.363 175.503 175.800 0.111 0.000 1.105 161 F CA -0.700 57.200 58.000 -0.167 0.000 0.964 161 F CB 2.460 41.484 39.000 0.040 0.000 1.294 161 F HN 0.524 nan 8.300 nan 0.000 0.442 162 T N 4.093 118.129 114.554 -0.863 0.000 2.727 162 T HA 0.820 5.162 4.350 -0.013 0.000 0.298 162 T C -0.553 173.923 174.700 -0.373 0.000 0.942 162 T CA 0.493 62.333 62.100 -0.434 0.000 0.997 162 T CB -0.272 68.369 68.868 -0.379 0.000 0.917 162 T HN 1.028 nan 8.240 nan 0.000 0.487 163 A N 3.745 126.663 122.820 0.163 0.000 2.594 163 A HA 0.892 5.205 4.320 -0.013 0.000 0.307 163 A C 0.370 178.153 177.584 0.331 0.000 1.203 163 A CA -0.446 51.778 52.037 0.312 0.000 0.644 163 A CB 0.263 19.535 19.000 0.454 0.000 1.349 163 A HN 1.018 nan 8.150 nan 0.000 0.510 164 G N -0.957 108.041 108.800 0.329 0.000 2.684 164 G HA2 0.339 4.291 3.960 -0.013 0.000 0.255 164 G HA3 0.339 4.291 3.960 -0.013 0.000 0.255 164 G C 0.870 175.781 174.900 0.019 0.000 1.219 164 G CA 0.366 45.536 45.100 0.116 0.000 0.901 164 G HN 1.313 nan 8.290 nan 0.000 0.548 165 W N -0.599 120.664 121.300 -0.062 0.000 2.576 165 W HA 0.402 5.053 4.660 -0.015 0.000 0.270 165 W C 0.562 177.025 176.519 -0.093 0.000 1.255 165 W CA 0.201 57.453 57.345 -0.156 0.000 1.314 165 W CB -0.419 28.946 29.460 -0.158 0.000 1.101 165 W HN 0.523 nan 8.180 nan 0.000 0.595 166 A N 4.036 126.226 122.820 -1.048 0.000 2.302 166 A HA 0.292 4.604 4.320 -0.013 0.000 0.295 166 A C -1.095 176.153 177.584 -0.560 0.000 1.235 166 A CA -1.293 50.011 52.037 -1.221 0.000 0.876 166 A CB 0.376 18.268 19.000 -1.847 0.000 1.133 166 A HN 0.027 nan 8.150 nan 0.000 0.533 167 P HA -0.101 nan 4.420 nan 0.000 0.226 167 P C 1.128 178.321 177.300 -0.178 0.000 1.153 167 P CA 1.611 64.640 63.100 -0.119 0.000 0.777 167 P CB -0.019 31.697 31.700 0.027 0.000 0.794 168 T N -3.741 110.703 114.554 -0.183 0.000 3.107 168 T HA 0.132 4.475 4.350 -0.013 0.000 0.249 168 T C 0.809 175.433 174.700 -0.127 0.000 1.096 168 T CA -0.211 61.854 62.100 -0.060 0.000 1.012 168 T CB -0.768 68.208 68.868 0.179 0.000 0.977 168 T HN -0.217 nan 8.240 nan 0.000 0.527 169 V N 2.281 121.885 119.914 -0.518 0.000 2.655 169 V HA 0.479 4.592 4.120 -0.013 0.000 0.300 169 V C 1.316 177.251 176.094 -0.264 0.000 1.044 169 V CA -0.241 61.717 62.300 -0.570 0.000 1.095 169 V CB 0.552 31.888 31.823 -0.812 0.000 0.952 169 V HN 0.616 nan 8.190 nan 0.000 0.485 170 G N 2.527 111.269 108.800 -0.096 0.000 2.415 170 G HA2 0.367 4.319 3.960 -0.013 0.000 0.269 170 G HA3 0.367 4.319 3.960 -0.013 0.000 0.269 170 G C 1.056 175.964 174.900 0.013 0.000 1.209 170 G CA 0.312 45.394 45.100 -0.029 0.000 0.835 170 G HN 0.922 nan 8.290 nan 0.000 0.534 171 T N -0.136 114.443 114.554 0.042 0.000 2.915 171 T HA -0.055 4.288 4.350 -0.013 0.000 0.269 171 T C 2.365 177.257 174.700 0.320 0.000 1.071 171 T CA 1.456 63.636 62.100 0.132 0.000 1.132 171 T CB -0.242 68.713 68.868 0.145 0.000 0.878 171 T HN 0.559 nan 8.240 nan 0.000 0.479 172 G N 1.458 110.427 108.800 0.281 0.000 2.433 172 G HA2 0.075 4.027 3.960 -0.013 0.000 0.216 172 G HA3 0.075 4.027 3.960 -0.013 0.000 0.216 172 G C 1.682 176.754 174.900 0.286 0.000 1.186 172 G CA 0.634 45.923 45.100 0.315 0.000 0.779 172 G HN 0.631 nan 8.290 nan 0.000 0.543 173 G N -0.498 108.408 108.800 0.177 0.000 2.394 173 G HA2 -0.133 3.819 3.960 -0.013 0.000 0.215 173 G HA3 -0.133 3.819 3.960 -0.013 0.000 0.215 173 G C 1.587 176.555 174.900 0.114 0.000 1.165 173 G CA 1.267 46.441 45.100 0.124 0.000 0.784 173 G HN 0.550 nan 8.290 nan 0.000 0.535 174 H N 0.724 119.791 119.070 -0.005 0.000 2.293 174 H HA 0.081 4.629 4.556 -0.012 0.000 0.300 174 H C 2.485 177.769 175.328 -0.074 0.000 1.082 174 H CA 1.635 57.648 56.048 -0.058 0.000 1.308 174 H CB -0.172 29.535 29.762 -0.092 0.000 1.375 174 H HN 0.295 nan 8.280 nan 0.000 0.495 175 I N -0.537 119.957 120.570 -0.128 0.000 2.439 175 I HA -0.204 3.959 4.170 -0.013 0.000 0.251 175 I C 2.272 178.185 176.117 -0.341 0.000 1.139 175 I CA 1.018 62.035 61.300 -0.473 0.000 1.438 175 I CB -0.295 37.040 38.000 -1.108 0.000 1.085 175 I HN 0.216 nan 8.210 nan 0.000 0.427 176 S N 0.817 116.548 115.700 0.051 0.000 2.419 176 S HA -0.126 4.336 4.470 -0.013 0.000 0.235 176 S C 1.873 176.536 174.600 0.105 0.000 1.019 176 S CA 1.491 59.824 58.200 0.220 0.000 0.982 176 S CB -0.370 63.033 63.200 0.339 0.000 0.789 176 S HN 0.666 nan 8.310 nan 0.000 0.490 177 G N -0.813 108.002 108.800 0.025 0.000 3.126 177 G HA2 0.504 4.456 3.960 -0.013 0.000 0.224 177 G HA3 0.504 4.456 3.960 -0.013 0.000 0.224 177 G C 0.714 175.675 174.900 0.101 0.000 1.142 177 G CA 0.389 45.522 45.100 0.055 0.000 0.759 177 G HN 0.712 nan 8.290 nan 0.000 0.550 178 G N -0.562 108.202 108.800 -0.059 0.000 2.134 178 G HA2 0.400 4.353 3.960 -0.013 0.000 0.225 178 G HA3 0.400 4.353 3.960 -0.013 0.000 0.225 178 G C 0.590 175.308 174.900 -0.302 0.000 1.944 178 G CA 0.701 45.736 45.100 -0.109 0.000 1.512 178 G HN 2.024 nan 8.290 nan 0.000 0.493 179 G N -0.320 108.302 108.800 -0.296 0.000 2.798 179 G HA2 0.399 4.352 3.960 -0.013 0.000 0.658 179 G HA3 0.399 4.352 3.960 -0.013 0.000 0.658 179 G C -0.567 174.245 174.900 -0.146 0.000 1.148 179 G CA 0.347 45.093 45.100 -0.590 0.000 1.200 179 G HN 1.769 nan 8.290 nan 0.000 0.519 180 F N 2.631 122.525 119.950 -0.093 0.000 2.443 180 F HA 0.826 5.347 4.527 -0.010 0.000 0.335 180 F C 0.737 176.568 175.800 0.052 0.000 1.104 180 F CA 0.866 58.788 58.000 -0.131 0.000 1.013 180 F CB 1.752 40.611 39.000 -0.235 0.000 1.136 180 F HN 0.766 nan 8.300 nan 0.000 0.470 181 G N 4.444 112.863 108.800 -0.636 0.000 2.731 181 G HA2 0.189 4.142 3.960 -0.013 0.000 0.309 181 G HA3 0.189 4.142 3.960 -0.013 0.000 0.309 181 G C -0.161 174.453 174.900 -0.477 0.000 1.273 181 G CA -0.748 44.173 45.100 -0.298 0.000 0.798 181 G HN 0.457 nan 8.290 nan 0.000 0.509 182 M N 0.041 119.474 119.600 -0.279 0.000 2.460 182 M HA 0.161 4.633 4.480 -0.013 0.000 0.263 182 M C 1.880 177.987 176.300 -0.321 0.000 1.071 182 M CA 1.178 56.316 55.300 -0.271 0.000 1.096 182 M CB -0.643 31.755 32.600 -0.337 0.000 1.408 182 M HN 0.390 nan 8.290 nan 0.000 0.463 183 M N -1.594 117.849 119.600 -0.261 0.000 2.356 183 M HA 0.080 4.553 4.480 -0.013 0.000 0.262 183 M C 1.423 177.563 176.300 -0.267 0.000 1.097 183 M CA -0.017 55.155 55.300 -0.214 0.000 0.991 183 M CB 0.116 32.711 32.600 -0.008 0.000 1.450 183 M HN 0.016 nan 8.290 nan 0.000 0.495 184 S N 0.786 116.215 115.700 -0.453 0.000 2.423 184 S HA -0.015 4.448 4.470 -0.013 0.000 0.231 184 S C 1.781 176.167 174.600 -0.357 0.000 1.014 184 S CA 1.007 58.890 58.200 -0.528 0.000 0.965 184 S CB -0.121 62.441 63.200 -1.063 0.000 0.785 184 S HN 0.492 nan 8.310 nan 0.000 0.495 185 R N 0.717 121.058 120.500 -0.266 0.000 2.235 185 R HA 0.037 4.370 4.340 -0.013 0.000 0.213 185 R C 2.121 178.301 176.300 -0.200 0.000 1.059 185 R CA 0.920 56.933 56.100 -0.144 0.000 0.997 185 R CB 0.004 30.292 30.300 -0.020 0.000 0.884 185 R HN 0.139 nan 8.270 nan 0.000 0.462 186 K N -1.129 119.079 120.400 -0.321 0.000 2.244 186 K HA 0.019 4.332 4.320 -0.013 0.000 0.200 186 K C 0.357 176.588 176.600 -0.616 0.000 1.052 186 K CA 1.000 56.945 56.287 -0.570 0.000 0.980 186 K CB 0.452 32.427 32.500 -0.875 0.000 0.838 186 K HN 0.017 nan 8.250 nan 0.000 0.481 187 Y N -0.544 119.606 120.300 -0.249 0.000 2.610 187 Y HA 0.395 4.937 4.550 -0.013 0.000 0.254 187 Y C 0.686 176.431 175.900 -0.258 0.000 1.110 187 Y CA -0.320 57.629 58.100 -0.252 0.000 1.238 187 Y CB 1.066 39.360 38.460 -0.277 0.000 1.322 187 Y HN 0.232 nan 8.280 nan 0.000 0.547 188 G N 0.868 109.577 108.800 -0.151 0.000 2.593 188 G HA2 -0.260 3.692 3.960 -0.013 0.000 0.237 188 G HA3 -0.260 3.692 3.960 -0.013 0.000 0.237 188 G C -0.480 174.258 174.900 -0.270 0.000 1.312 188 G CA -0.423 44.561 45.100 -0.194 0.000 0.896 188 G HN 0.134 nan 8.290 nan 0.000 0.574 189 L N 0.580 121.651 121.223 -0.253 0.000 2.439 189 L HA 0.547 4.880 4.340 -0.013 0.000 0.259 189 L C 2.344 179.045 176.870 -0.282 0.000 1.129 189 L CA -0.169 54.493 54.840 -0.297 0.000 0.803 189 L CB 0.823 42.689 42.059 -0.321 0.000 1.161 189 L HN 1.108 nan 8.230 nan 0.000 0.462 190 A N 1.723 124.369 122.820 -0.290 0.000 1.892 190 A HA -0.242 4.071 4.320 -0.013 0.000 0.218 190 A C 2.266 179.759 177.584 -0.153 0.000 1.188 190 A CA 2.207 54.100 52.037 -0.240 0.000 0.631 190 A CB -0.901 18.070 19.000 -0.050 0.000 0.822 190 A HN 0.914 nan 8.150 nan 0.000 0.447 191 A N -0.512 122.162 122.820 -0.243 0.000 2.070 191 A HA -0.128 4.184 4.320 -0.013 0.000 0.220 191 A C 1.501 178.999 177.584 -0.145 0.000 1.159 191 A CA 1.669 53.540 52.037 -0.276 0.000 0.656 191 A CB -0.484 18.332 19.000 -0.307 0.000 0.800 191 A HN 0.480 nan 8.150 nan 0.000 0.453 192 D N 0.047 120.417 120.400 -0.050 0.000 2.371 192 D HA -0.033 4.599 4.640 -0.013 0.000 0.221 192 D C 0.529 176.924 176.300 0.158 0.000 0.986 192 D CA 0.550 54.646 54.000 0.160 0.000 0.899 192 D CB -0.114 40.766 40.800 0.132 0.000 0.902 192 D HN 0.465 nan 8.370 nan 0.000 0.530 193 N N 0.095 118.831 118.700 0.059 0.000 2.291 193 N HA 0.063 4.796 4.740 -0.013 0.000 0.244 193 N C -0.551 175.041 175.510 0.137 0.000 1.216 193 N CA -0.017 53.096 53.050 0.105 0.000 0.879 193 N CB 2.237 40.766 38.487 0.071 0.000 1.167 193 N HN -0.074 nan 8.380 nan 0.000 0.515 194 V N 2.008 121.968 119.914 0.077 0.000 2.432 194 V HA 0.114 4.226 4.120 -0.013 0.000 0.275 194 V C 1.455 177.684 176.094 0.225 0.000 1.043 194 V CA -0.214 62.136 62.300 0.083 0.000 0.925 194 V CB 1.613 33.434 31.823 -0.004 0.000 0.985 194 V HN 0.088 nan 8.190 nan 0.000 0.466 195 V N -0.024 119.994 119.914 0.174 0.000 3.645 195 V HA 0.502 4.614 4.120 -0.013 0.000 0.275 195 V C 0.262 176.385 176.094 0.049 0.000 1.356 195 V CA 0.430 62.822 62.300 0.153 0.000 1.051 195 V CB 0.626 32.453 31.823 0.007 0.000 0.828 195 V HN 0.772 nan 8.190 nan 0.000 0.441 196 D N -0.692 119.752 120.400 0.073 0.000 2.671 196 D HA 0.791 5.424 4.640 -0.013 0.000 0.273 196 D C -1.293 175.142 176.300 0.225 0.000 1.264 196 D CA 0.541 54.539 54.000 -0.004 0.000 0.788 196 D CB 2.290 43.032 40.800 -0.097 0.000 1.324 196 D HN 0.546 nan 8.370 nan 0.000 0.424 197 A N 0.710 123.728 122.820 0.330 0.000 2.608 197 A HA 0.580 4.893 4.320 -0.013 0.000 0.292 197 A C -1.860 175.912 177.584 0.312 0.000 1.066 197 A CA -0.597 51.639 52.037 0.331 0.000 0.676 197 A CB 1.126 20.263 19.000 0.229 0.000 1.277 197 A HN 0.323 nan 8.150 nan 0.000 0.413 198 I N 1.781 122.490 120.570 0.232 0.000 2.355 198 I HA 0.434 4.596 4.170 -0.013 0.000 0.288 198 I C -0.793 175.340 176.117 0.026 0.000 0.999 198 I CA -0.370 61.019 61.300 0.147 0.000 1.163 198 I CB 0.961 39.096 38.000 0.223 0.000 1.316 198 I HN 0.601 nan 8.210 nan 0.000 0.454 199 L N 8.107 129.335 121.223 0.008 0.000 2.313 199 L HA 0.560 4.892 4.340 -0.013 0.000 0.283 199 L C -0.638 176.223 176.870 -0.016 0.000 1.013 199 L CA -0.206 54.611 54.840 -0.040 0.000 0.816 199 L CB 1.149 43.190 42.059 -0.031 0.000 1.236 199 L HN 0.232 nan 8.230 nan 0.000 0.419 200 I N 4.953 125.506 120.570 -0.029 0.000 2.304 200 I HA 0.257 4.420 4.170 -0.013 0.000 0.291 200 I C 0.065 176.180 176.117 -0.004 0.000 1.018 200 I CA -0.492 60.805 61.300 -0.004 0.000 1.260 200 I CB 0.551 38.561 38.000 0.016 0.000 1.390 200 I HN 0.675 nan 8.210 nan 0.000 0.475 201 D N 5.704 126.131 120.400 0.044 0.000 2.478 201 D HA 0.252 4.885 4.640 -0.013 0.000 0.269 201 D C 1.067 177.515 176.300 0.246 0.000 1.232 201 D CA -0.485 53.573 54.000 0.097 0.000 1.059 201 D CB 0.822 41.676 40.800 0.091 0.000 1.104 201 D HN 0.411 nan 8.370 nan 0.000 0.566 202 A N -0.251 122.776 122.820 0.345 0.000 2.070 202 A HA -0.178 4.135 4.320 -0.013 0.000 0.220 202 A C 1.480 179.155 177.584 0.152 0.000 1.159 202 A CA 1.083 53.317 52.037 0.329 0.000 0.656 202 A CB -0.666 18.469 19.000 0.225 0.000 0.800 202 A HN 0.552 nan 8.150 nan 0.000 0.453 203 N N -1.139 117.633 118.700 0.120 0.000 2.280 203 N HA 0.178 4.910 4.740 -0.013 0.000 0.192 203 N C 1.090 176.642 175.510 0.069 0.000 1.109 203 N CA 0.946 54.041 53.050 0.076 0.000 0.855 203 N CB 0.570 39.091 38.487 0.057 0.000 0.974 203 N HN 0.601 nan 8.380 nan 0.000 0.482 204 G N 0.284 109.136 108.800 0.088 0.000 2.159 204 G HA2 -0.269 3.684 3.960 -0.013 0.000 0.256 204 G HA3 -0.269 3.684 3.960 -0.013 0.000 0.256 204 G C 0.318 175.237 174.900 0.033 0.000 0.977 204 G CA 0.190 45.328 45.100 0.062 0.000 0.652 204 G HN 0.598 nan 8.290 nan 0.000 0.531 205 A N -0.126 122.716 122.820 0.037 0.000 2.498 205 A HA 0.610 4.923 4.320 -0.013 0.000 0.239 205 A C 0.567 178.152 177.584 0.002 0.000 1.068 205 A CA 0.339 52.387 52.037 0.017 0.000 0.766 205 A CB 0.223 19.238 19.000 0.026 0.000 1.003 205 A HN 0.849 nan 8.150 nan 0.000 0.497 206 I N 3.071 123.630 120.570 -0.019 0.000 2.337 206 I HA 0.227 4.389 4.170 -0.013 0.000 0.285 206 I C -0.819 175.287 176.117 -0.018 0.000 1.041 206 I CA 0.127 61.404 61.300 -0.039 0.000 1.199 206 I CB 0.439 38.388 38.000 -0.086 0.000 1.370 206 I HN 0.429 nan 8.210 nan 0.000 0.470 207 L N 6.158 127.383 121.223 0.003 0.000 2.305 207 L HA 0.409 4.741 4.340 -0.013 0.000 0.284 207 L C -0.185 176.710 176.870 0.042 0.000 1.013 207 L CA -0.915 53.937 54.840 0.020 0.000 0.819 207 L CB 1.261 43.338 42.059 0.030 0.000 1.227 207 L HN 0.534 nan 8.230 nan 0.000 0.417 208 D N 1.890 122.315 120.400 0.042 0.000 2.478 208 D HA 0.114 4.746 4.640 -0.013 0.000 0.269 208 D C 1.096 177.419 176.300 0.038 0.000 1.232 208 D CA -0.667 53.378 54.000 0.076 0.000 1.059 208 D CB 0.716 41.567 40.800 0.085 0.000 1.104 208 D HN 0.386 nan 8.370 nan 0.000 0.566 209 R N -0.664 119.822 120.500 -0.023 0.000 2.083 209 R HA -0.231 4.102 4.340 -0.013 0.000 0.237 209 R C 2.032 178.256 176.300 -0.126 0.000 1.137 209 R CA 1.751 57.732 56.100 -0.200 0.000 0.951 209 R CB -0.217 29.717 30.300 -0.610 0.000 0.851 209 R HN 0.546 nan 8.270 nan 0.000 0.434 210 Q N -0.476 119.271 119.800 -0.088 0.000 2.096 210 Q HA -0.150 4.182 4.340 -0.013 0.000 0.204 210 Q C 2.137 178.126 176.000 -0.019 0.000 0.982 210 Q CA 1.724 57.496 55.803 -0.051 0.000 0.850 210 Q CB -0.102 28.615 28.738 -0.034 0.000 0.901 210 Q HN 0.499 nan 8.270 nan 0.000 0.422 211 A N 1.382 124.199 122.820 -0.004 0.000 1.929 211 A HA -0.142 4.171 4.320 -0.013 0.000 0.216 211 A C 2.105 179.702 177.584 0.022 0.000 1.176 211 A CA 1.409 53.451 52.037 0.009 0.000 0.628 211 A CB -0.517 18.490 19.000 0.011 0.000 0.816 211 A HN 0.517 nan 8.150 nan 0.000 0.444 212 M N -2.095 117.526 119.600 0.034 0.000 2.419 212 M HA 0.373 4.845 4.480 -0.013 0.000 0.264 212 M C 1.019 177.354 176.300 0.058 0.000 1.082 212 M CA 1.004 56.337 55.300 0.055 0.000 1.119 212 M CB -0.496 32.152 32.600 0.081 0.000 1.398 212 M HN 0.783 nan 8.290 nan 0.000 0.453 213 G N 0.968 109.795 108.800 0.046 0.000 2.699 213 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.686 213 G HA3 -0.157 3.795 3.960 -0.013 0.000 0.686 213 G C -0.202 174.750 174.900 0.087 0.000 1.301 213 G CA -0.212 44.915 45.100 0.044 0.000 0.816 213 G HN 0.368 nan 8.290 nan 0.000 0.595 214 E N -0.095 120.148 120.200 0.072 0.000 2.208 214 E HA -0.052 4.290 4.350 -0.013 0.000 0.193 214 E C 1.948 178.631 176.600 0.137 0.000 0.988 214 E CA 1.273 57.747 56.400 0.124 0.000 0.828 214 E CB -0.054 29.684 29.700 0.063 0.000 0.763 214 E HN 0.565 nan 8.360 nan 0.000 0.478 215 D N 0.244 120.683 120.400 0.066 0.000 2.117 215 D HA -0.093 4.540 4.640 -0.013 0.000 0.198 215 D C 2.069 178.437 176.300 0.113 0.000 0.982 215 D CA 0.699 54.732 54.000 0.054 0.000 0.828 215 D CB 0.070 40.869 40.800 -0.001 0.000 0.967 215 D HN 0.024 nan 8.370 nan 0.000 0.464 216 V N 0.873 120.830 119.914 0.071 0.000 2.453 216 V HA -0.177 3.936 4.120 -0.013 0.000 0.247 216 V C 2.133 178.211 176.094 -0.027 0.000 1.048 216 V CA 0.885 63.178 62.300 -0.011 0.000 1.049 216 V CB -0.511 31.334 31.823 0.037 0.000 0.672 216 V HN 0.061 nan 8.190 nan 0.000 0.457 217 F N -0.100 119.828 119.950 -0.036 0.000 2.216 217 F HA -0.186 4.333 4.527 -0.014 0.000 0.300 217 F C 2.041 177.822 175.800 -0.033 0.000 1.085 217 F CA 1.436 59.419 58.000 -0.028 0.000 1.326 217 F CB -0.356 38.648 39.000 0.007 0.000 1.027 217 F HN 0.317 nan 8.300 nan 0.000 0.497 218 W N 1.023 122.167 121.300 -0.261 0.000 2.378 218 W HA -0.113 4.540 4.660 -0.012 0.000 0.313 218 W C 2.392 178.641 176.519 -0.449 0.000 1.197 218 W CA 2.713 59.838 57.345 -0.366 0.000 1.304 218 W CB -0.866 28.459 29.460 -0.226 0.000 1.148 218 W HN 0.027 nan 8.180 nan 0.000 0.494 219 A N 1.246 123.816 122.820 -0.416 0.000 1.908 219 A HA -0.235 4.077 4.320 -0.013 0.000 0.218 219 A C 2.081 178.974 177.584 -1.152 0.000 1.181 219 A CA 2.400 53.839 52.037 -0.998 0.000 0.627 219 A CB -1.582 16.660 19.000 -1.263 0.000 0.818 219 A HN 0.659 nan 8.150 nan 0.000 0.445 220 I N -3.529 116.509 120.570 -0.886 0.000 2.676 220 I HA -0.039 4.124 4.170 -0.013 0.000 0.259 220 I C 1.203 177.166 176.117 -0.256 0.000 1.194 220 I CA 0.843 61.807 61.300 -0.560 0.000 1.473 220 I CB -0.230 37.614 38.000 -0.261 0.000 1.096 220 I HN 0.059 nan 8.210 nan 0.000 0.443 221 R N 2.088 122.315 120.500 -0.454 0.000 4.609 221 R HA 0.308 4.640 4.340 -0.013 0.000 0.235 221 R C 0.673 176.756 176.300 -0.362 0.000 1.836 221 R CA 0.514 56.364 56.100 -0.418 0.000 1.564 221 R CB 0.102 30.062 30.300 -0.566 0.000 1.382 221 R HN 0.699 nan 8.270 nan 0.000 0.776 222 G N -1.138 107.530 108.800 -0.219 0.000 2.425 222 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.177 222 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.177 222 G C 0.822 175.786 174.900 0.107 0.000 0.999 222 G CA -0.303 44.773 45.100 -0.039 0.000 0.723 222 G HN 0.487 nan 8.290 nan 0.000 0.491 223 G N 0.307 109.063 108.800 -0.074 0.000 2.848 223 G HA2 0.548 4.500 3.960 -0.013 0.000 0.208 223 G HA3 0.548 4.500 3.960 -0.013 0.000 0.208 223 G C 1.107 176.327 174.900 0.533 0.000 1.152 223 G CA 1.456 46.574 45.100 0.031 0.000 0.789 223 G HN 1.951 nan 8.290 nan 0.000 0.531 224 G N -1.721 107.376 108.800 0.494 0.000 2.770 224 G HA2 0.442 4.394 3.960 -0.013 0.000 0.686 224 G HA3 0.442 4.394 3.960 -0.013 0.000 0.686 224 G C 0.208 175.351 174.900 0.405 0.000 1.180 224 G CA -0.386 44.969 45.100 0.426 0.000 0.767 224 G HN 0.924 nan 8.290 nan 0.000 0.646 225 G N -0.637 108.312 108.800 0.249 0.000 2.569 225 G HA2 0.663 4.615 3.960 -0.013 0.000 0.249 225 G HA3 0.663 4.615 3.960 -0.013 0.000 0.249 225 G C 1.460 176.459 174.900 0.165 0.000 1.216 225 G CA 1.338 46.561 45.100 0.204 0.000 0.845 225 G HN 2.545 nan 8.290 nan 0.000 0.568 226 G N -1.168 107.710 108.800 0.129 0.000 2.147 226 G HA2 -0.176 3.777 3.960 -0.013 0.000 0.244 226 G HA3 -0.176 3.777 3.960 -0.013 0.000 0.244 226 G C 0.579 175.545 174.900 0.110 0.000 1.005 226 G CA 0.562 45.761 45.100 0.165 0.000 0.713 226 G HN 1.289 nan 8.290 nan 0.000 0.515 227 V N -2.889 116.920 119.914 -0.175 0.000 3.350 227 V HA 0.237 4.349 4.120 -0.013 0.000 0.246 227 V C 1.827 177.489 176.094 -0.719 0.000 1.363 227 V CA 1.509 63.456 62.300 -0.588 0.000 1.162 227 V CB -0.278 30.887 31.823 -1.096 0.000 0.947 227 V HN 0.487 nan 8.190 nan 0.000 0.454 228 W N 0.791 122.019 121.300 -0.121 0.000 2.993 228 W HA 0.661 5.313 4.660 -0.013 0.000 0.290 228 W C 1.120 177.397 176.519 -0.403 0.000 1.203 228 W CA 0.645 57.889 57.345 -0.168 0.000 1.582 228 W CB 0.711 30.100 29.460 -0.118 0.000 1.033 228 W HN 0.347 nan 8.180 nan 0.000 0.594 229 G N 0.368 108.657 108.800 -0.851 0.000 2.325 229 G HA2 0.344 4.296 3.960 -0.013 0.000 0.285 229 G HA3 0.344 4.296 3.960 -0.013 0.000 0.285 229 G C -1.710 172.638 174.900 -0.920 0.000 1.303 229 G CA -0.673 43.575 45.100 -1.421 0.000 0.970 229 G HN 0.311 nan 8.290 nan 0.000 0.490 230 A N 0.161 122.684 122.820 -0.496 0.000 2.258 230 A HA 0.671 4.984 4.320 -0.013 0.000 0.316 230 A C 0.364 177.872 177.584 -0.128 0.000 1.279 230 A CA -0.568 51.362 52.037 -0.179 0.000 0.876 230 A CB 0.233 19.233 19.000 0.000 0.000 1.170 230 A HN 0.871 nan 8.150 nan 0.000 0.520 231 I N 3.668 124.140 120.570 -0.164 0.000 2.587 231 I HA -0.089 4.074 4.170 -0.013 0.000 0.284 231 I C 1.034 177.045 176.117 -0.176 0.000 1.134 231 I CA 0.663 61.786 61.300 -0.294 0.000 1.410 231 I CB -0.012 37.618 38.000 -0.616 0.000 1.392 231 I HN 0.934 nan 8.210 nan 0.000 0.545 232 Y N 7.288 127.455 120.300 -0.222 0.000 2.301 232 Y HA 0.412 4.955 4.550 -0.011 0.000 0.295 232 Y C 0.700 176.517 175.900 -0.137 0.000 1.119 232 Y CA 0.630 58.645 58.100 -0.142 0.000 1.162 232 Y CB 0.501 38.898 38.460 -0.104 0.000 1.046 232 Y HN 0.584 nan 8.280 nan 0.000 0.538 233 A N -1.514 121.036 122.820 -0.451 0.000 2.594 233 A HA 0.506 4.818 4.320 -0.013 0.000 0.295 233 A C -2.131 175.381 177.584 -0.120 0.000 1.071 233 A CA -0.654 51.176 52.037 -0.345 0.000 0.685 233 A CB 0.068 18.886 19.000 -0.304 0.000 1.285 233 A HN 0.323 nan 8.150 nan 0.000 0.405 234 W N 1.014 122.377 121.300 0.105 0.000 2.551 234 W HA 0.639 5.291 4.660 -0.014 0.000 0.330 234 W C 0.371 176.742 176.519 -0.246 0.000 1.063 234 W CA -0.450 56.888 57.345 -0.011 0.000 1.222 234 W CB 1.770 31.185 29.460 -0.076 0.000 1.349 234 W HN 0.662 nan 8.180 nan 0.000 0.536 235 K N 5.078 125.264 120.400 -0.358 0.000 2.293 235 K HA 0.491 4.803 4.320 -0.013 0.000 0.267 235 K C -0.672 175.703 176.600 -0.375 0.000 1.010 235 K CA -0.455 55.309 56.287 -0.872 0.000 0.875 235 K CB 0.465 31.975 32.500 -1.650 0.000 1.106 235 K HN 0.618 nan 8.250 nan 0.000 0.450 236 I N 0.297 120.653 120.570 -0.357 0.000 2.648 236 I HA 0.527 4.689 4.170 -0.013 0.000 0.304 236 I C -0.786 175.203 176.117 -0.213 0.000 1.009 236 I CA -1.236 59.902 61.300 -0.270 0.000 1.114 236 I CB 1.727 39.374 38.000 -0.588 0.000 1.293 236 I HN 0.294 nan 8.210 nan 0.000 0.449 237 K N 5.055 125.416 120.400 -0.066 0.000 2.258 237 K HA 0.506 4.818 4.320 -0.013 0.000 0.284 237 K C -0.947 175.641 176.600 -0.020 0.000 1.051 237 K CA -0.251 56.003 56.287 -0.054 0.000 0.923 237 K CB 0.610 33.095 32.500 -0.025 0.000 1.046 237 K HN 0.679 nan 8.250 nan 0.000 0.474 238 L N 5.302 126.472 121.223 -0.088 0.000 2.417 238 L HA 0.352 4.684 4.340 -0.013 0.000 0.268 238 L C -0.143 176.627 176.870 -0.166 0.000 1.158 238 L CA -0.619 54.164 54.840 -0.095 0.000 0.819 238 L CB 0.395 42.376 42.059 -0.131 0.000 1.112 238 L HN 0.465 nan 8.230 nan 0.000 0.458 239 L N 2.983 124.043 121.223 -0.272 0.000 2.346 239 L HA 0.524 4.856 4.340 -0.013 0.000 0.274 239 L C -2.364 174.314 176.870 -0.321 0.000 1.007 239 L CA -2.127 52.438 54.840 -0.457 0.000 0.818 239 L CB 1.879 43.344 42.059 -0.989 0.000 1.284 239 L HN 0.317 nan 8.230 nan 0.000 0.424 240 P HA 0.156 nan 4.420 nan 0.000 0.271 240 P C -1.099 176.328 177.300 0.211 0.000 1.216 240 P CA -0.225 62.891 63.100 0.026 0.000 0.771 240 P CB 0.984 32.761 31.700 0.128 0.000 0.864 241 V N 0.563 120.474 119.914 -0.004 0.000 2.925 241 V HA 0.718 4.830 4.120 -0.013 0.000 0.311 241 V C -2.799 173.093 176.094 -0.337 0.000 1.104 241 V CA -3.132 59.064 62.300 -0.174 0.000 0.954 241 V CB 1.797 33.482 31.823 -0.231 0.000 1.022 241 V HN 0.247 nan 8.190 nan 0.000 0.427 242 P HA 0.328 nan 4.420 nan 0.000 0.272 242 P C 0.520 177.680 177.300 -0.234 0.000 1.230 242 P CA -0.149 62.708 63.100 -0.405 0.000 0.788 242 P CB 0.675 32.058 31.700 -0.529 0.000 0.949 243 E N 0.177 120.285 120.200 -0.152 0.000 2.204 243 E HA -0.116 4.227 4.350 -0.013 0.000 0.194 243 E C -0.035 176.515 176.600 -0.083 0.000 0.989 243 E CA 1.174 57.521 56.400 -0.089 0.000 0.824 243 E CB 0.016 29.676 29.700 -0.067 0.000 0.756 243 E HN 0.438 nan 8.360 nan 0.000 0.477 244 K N 0.858 121.183 120.400 -0.126 0.000 2.426 244 K HA 0.307 4.620 4.320 -0.013 0.000 0.254 244 K C -0.593 175.891 176.600 -0.194 0.000 0.936 244 K CA -0.473 55.743 56.287 -0.120 0.000 0.801 244 K CB 2.695 35.139 32.500 -0.093 0.000 1.139 244 K HN -0.137 nan 8.250 nan 0.000 0.424 245 V N -1.083 118.715 119.914 -0.194 0.000 3.166 245 V HA 0.659 4.772 4.120 -0.013 0.000 0.317 245 V C -0.363 175.585 176.094 -0.244 0.000 1.136 245 V CA -0.613 61.492 62.300 -0.324 0.000 1.035 245 V CB 1.949 33.513 31.823 -0.432 0.000 1.110 245 V HN 0.648 nan 8.190 nan 0.000 0.450 246 T N 1.904 116.292 114.554 -0.276 0.000 2.824 246 T HA 0.745 5.088 4.350 -0.013 0.000 0.282 246 T C -0.400 174.242 174.700 -0.098 0.000 0.993 246 T CA -0.298 61.762 62.100 -0.066 0.000 0.967 246 T CB 1.307 70.271 68.868 0.160 0.000 0.960 246 T HN 1.359 nan 8.240 nan 0.000 0.441 247 V N 0.644 120.532 119.914 -0.044 0.000 3.102 247 V HA 1.009 5.122 4.120 -0.013 0.000 0.312 247 V C -1.336 174.766 176.094 0.014 0.000 1.135 247 V CA -1.484 60.782 62.300 -0.057 0.000 1.022 247 V CB 1.754 33.583 31.823 0.010 0.000 1.056 247 V HN 0.840 nan 8.190 nan 0.000 0.436 248 F N -0.468 119.497 119.950 0.025 0.000 2.613 248 F HA 0.879 5.399 4.527 -0.012 0.000 0.310 248 F C -0.607 175.242 175.800 0.083 0.000 1.085 248 F CA -1.229 56.749 58.000 -0.036 0.000 0.945 248 F CB 2.114 40.916 39.000 -0.329 0.000 1.298 248 F HN 0.820 nan 8.300 nan 0.000 0.455 249 R N 2.945 123.658 120.500 0.357 0.000 2.521 249 R HA 0.704 5.037 4.340 -0.013 0.000 0.295 249 R C -2.567 173.802 176.300 0.114 0.000 1.183 249 R CA -0.463 55.738 56.100 0.169 0.000 0.957 249 R CB 1.637 31.929 30.300 -0.013 0.000 1.171 249 R HN 0.752 nan 8.270 nan 0.000 0.494 250 V N 3.376 123.349 119.914 0.098 0.000 2.531 250 V HA 0.372 4.485 4.120 -0.013 0.000 0.301 250 V C -0.143 175.946 176.094 -0.009 0.000 1.034 250 V CA -0.667 61.636 62.300 0.005 0.000 0.865 250 V CB 2.140 33.913 31.823 -0.084 0.000 0.995 250 V HN 0.684 nan 8.190 nan 0.000 0.424 251 T N 5.614 120.158 114.554 -0.017 0.000 2.744 251 T HA 0.368 4.711 4.350 -0.013 0.000 0.291 251 T C -0.123 174.578 174.700 0.002 0.000 0.957 251 T CA -0.661 61.445 62.100 0.011 0.000 1.002 251 T CB 0.542 69.409 68.868 -0.002 0.000 0.919 251 T HN 0.387 nan 8.240 nan 0.000 0.468 252 K N 4.041 124.447 120.400 0.011 0.000 2.227 252 K HA 0.302 4.614 4.320 -0.013 0.000 0.280 252 K C -0.176 176.448 176.600 0.039 0.000 1.041 252 K CA -0.554 55.729 56.287 -0.006 0.000 0.905 252 K CB 0.771 33.246 32.500 -0.043 0.000 1.068 252 K HN 0.461 nan 8.250 nan 0.000 0.470 253 N N 2.765 121.483 118.700 0.030 0.000 2.501 253 N HA 0.234 4.966 4.740 -0.013 0.000 0.245 253 N C -0.111 175.415 175.510 0.027 0.000 0.974 253 N CA -0.239 52.842 53.050 0.051 0.000 0.941 253 N CB 1.442 39.953 38.487 0.040 0.000 1.122 253 N HN 0.355 nan 8.380 nan 0.000 0.507 254 V N -1.201 118.728 119.914 0.026 0.000 3.105 254 V HA 0.951 5.064 4.120 -0.013 0.000 0.311 254 V C -0.133 175.965 176.094 0.008 0.000 1.287 254 V CA -1.117 61.190 62.300 0.010 0.000 1.066 254 V CB 1.225 33.048 31.823 -0.000 0.000 1.105 254 V HN 0.476 nan 8.190 nan 0.000 0.462 255 A N -0.176 122.647 122.820 0.006 0.000 2.248 255 A HA 0.750 5.063 4.320 -0.013 0.000 0.316 255 A C 0.909 178.485 177.584 -0.013 0.000 1.101 255 A CA -0.139 51.899 52.037 0.000 0.000 0.875 255 A CB 0.811 19.820 19.000 0.014 0.000 1.207 255 A HN 1.286 nan 8.150 nan 0.000 0.504 256 I N -0.635 119.911 120.570 -0.039 0.000 2.361 256 I HA -0.189 3.974 4.170 -0.013 0.000 0.251 256 I C 1.245 177.358 176.117 -0.007 0.000 1.133 256 I CA 1.736 62.977 61.300 -0.098 0.000 1.413 256 I CB -0.070 37.773 38.000 -0.262 0.000 1.073 256 I HN 0.677 nan 8.210 nan 0.000 0.424 257 D N 0.511 120.957 120.400 0.077 0.000 2.097 257 D HA -0.267 4.365 4.640 -0.013 0.000 0.195 257 D C 1.945 178.307 176.300 0.104 0.000 0.989 257 D CA 1.536 55.623 54.000 0.145 0.000 0.827 257 D CB -0.245 40.635 40.800 0.133 0.000 0.966 257 D HN 0.533 nan 8.370 nan 0.000 0.456 258 E N 0.593 120.833 120.200 0.066 0.000 2.072 258 E HA -0.113 4.230 4.350 -0.013 0.000 0.191 258 E C 2.029 178.658 176.600 0.049 0.000 0.985 258 E CA 0.903 57.338 56.400 0.058 0.000 0.801 258 E CB 0.031 29.753 29.700 0.037 0.000 0.750 258 E HN 0.142 nan 8.360 nan 0.000 0.452 259 A N 0.279 123.109 122.820 0.017 0.000 1.940 259 A HA -0.180 4.133 4.320 -0.013 0.000 0.219 259 A C 2.368 179.953 177.584 0.000 0.000 1.176 259 A CA 2.046 54.073 52.037 -0.017 0.000 0.631 259 A CB -0.948 18.016 19.000 -0.060 0.000 0.814 259 A HN 0.335 nan 8.150 nan 0.000 0.446 260 T N -0.071 114.518 114.554 0.057 0.000 2.777 260 T HA -0.096 4.246 4.350 -0.013 0.000 0.266 260 T C 2.252 177.041 174.700 0.149 0.000 1.040 260 T CA 1.682 63.863 62.100 0.135 0.000 1.141 260 T CB -0.298 68.730 68.868 0.266 0.000 0.868 260 T HN 0.486 nan 8.240 nan 0.000 0.444 261 S N 1.247 117.037 115.700 0.150 0.000 2.382 261 S HA 0.061 4.523 4.470 -0.013 0.000 0.228 261 S C 2.024 176.757 174.600 0.220 0.000 1.027 261 S CA 0.746 59.058 58.200 0.186 0.000 0.991 261 S CB -0.422 62.871 63.200 0.155 0.000 0.823 261 S HN 0.335 nan 8.310 nan 0.000 0.469 262 L N 0.939 122.267 121.223 0.174 0.000 2.017 262 L HA -0.083 4.250 4.340 -0.013 0.000 0.208 262 L C 2.255 179.270 176.870 0.242 0.000 1.073 262 L CA 1.133 56.124 54.840 0.253 0.000 0.745 262 L CB -0.516 41.606 42.059 0.104 0.000 0.894 262 L HN 0.294 nan 8.230 nan 0.000 0.432 263 L N -1.256 119.939 121.223 -0.048 0.000 2.093 263 L HA -0.250 4.083 4.340 -0.013 0.000 0.208 263 L C 2.722 179.339 176.870 -0.422 0.000 1.085 263 L CA 1.117 55.710 54.840 -0.411 0.000 0.755 263 L CB -0.842 40.614 42.059 -1.006 0.000 0.904 263 L HN 0.416 nan 8.230 nan 0.000 0.435 264 H N 0.934 119.867 119.070 -0.228 0.000 2.387 264 H HA -0.214 4.335 4.556 -0.012 0.000 0.299 264 H C 2.262 177.710 175.328 0.200 0.000 1.090 264 H CA 1.966 58.090 56.048 0.127 0.000 1.332 264 H CB 0.350 30.275 29.762 0.272 0.000 1.386 264 H HN 0.241 nan 8.280 nan 0.000 0.516 265 K N -0.064 120.445 120.400 0.183 0.000 2.103 265 K HA -0.154 4.158 4.320 -0.013 0.000 0.204 265 K C 2.298 178.807 176.600 -0.151 0.000 1.052 265 K CA 1.136 57.457 56.287 0.057 0.000 0.945 265 K CB -0.440 32.054 32.500 -0.010 0.000 0.722 265 K HN 0.282 nan 8.250 nan 0.000 0.443 266 W N 2.834 124.036 121.300 -0.162 0.000 2.305 266 W HA -0.329 4.323 4.660 -0.014 0.000 0.308 266 W C 1.971 178.422 176.519 -0.114 0.000 1.226 266 W CA 2.541 59.845 57.345 -0.068 0.000 1.253 266 W CB -0.315 29.232 29.460 0.145 0.000 1.146 266 W HN 0.308 nan 8.180 nan 0.000 0.507 267 Q N -1.391 118.145 119.800 -0.440 0.000 2.170 267 Q HA -0.225 4.107 4.340 -0.013 0.000 0.203 267 Q C 1.924 177.415 176.000 -0.849 0.000 0.976 267 Q CA 1.861 57.122 55.803 -0.903 0.000 0.858 267 Q CB -1.264 27.180 28.738 -0.490 0.000 0.907 267 Q HN 0.386 nan 8.270 nan 0.000 0.433 268 F N 0.962 120.665 119.950 -0.412 0.000 2.149 268 F HA -0.049 4.471 4.527 -0.013 0.000 0.294 268 F C 2.415 178.013 175.800 -0.338 0.000 1.095 268 F CA 0.579 58.386 58.000 -0.322 0.000 1.276 268 F CB -0.622 38.221 39.000 -0.262 0.000 1.023 268 F HN -0.132 nan 8.300 nan 0.000 0.480 269 V N 0.416 120.186 119.914 -0.240 0.000 2.282 269 V HA -0.358 3.755 4.120 -0.013 0.000 0.249 269 V C 2.615 178.586 176.094 -0.205 0.000 1.057 269 V CA 1.980 64.141 62.300 -0.232 0.000 1.032 269 V CB -1.450 30.197 31.823 -0.293 0.000 0.645 269 V HN 0.369 nan 8.190 nan 0.000 0.447 270 A N -0.575 121.985 122.820 -0.434 0.000 1.858 270 A HA -0.285 4.027 4.320 -0.013 0.000 0.216 270 A C 2.330 179.815 177.584 -0.166 0.000 1.190 270 A CA 2.047 53.879 52.037 -0.342 0.000 0.617 270 A CB -0.604 17.883 19.000 -0.855 0.000 0.827 270 A HN 0.604 nan 8.150 nan 0.000 0.443 271 E N -0.357 119.704 120.200 -0.232 0.000 2.150 271 E HA -0.191 4.151 4.350 -0.013 0.000 0.193 271 E C 1.718 178.301 176.600 -0.029 0.000 0.985 271 E CA 1.276 57.626 56.400 -0.083 0.000 0.814 271 E CB -0.056 29.582 29.700 -0.104 0.000 0.752 271 E HN 0.768 nan 8.360 nan 0.000 0.466 272 E N 0.027 120.195 120.200 -0.053 0.000 2.385 272 E HA 0.066 4.409 4.350 -0.013 0.000 0.194 272 E C 0.307 176.885 176.600 -0.037 0.000 1.013 272 E CA -0.305 56.075 56.400 -0.032 0.000 0.866 272 E CB 0.259 29.936 29.700 -0.037 0.000 0.832 272 E HN 0.198 nan 8.360 nan 0.000 0.500 273 L N 2.451 123.652 121.223 -0.037 0.000 2.529 273 L HA -0.078 4.255 4.340 -0.013 0.000 0.287 273 L C 0.763 177.655 176.870 0.036 0.000 1.241 273 L CA 0.397 55.211 54.840 -0.044 0.000 0.857 273 L CB 0.251 42.330 42.059 0.033 0.000 1.113 273 L HN 0.104 nan 8.230 nan 0.000 0.504 274 E N 1.550 121.783 120.200 0.055 0.000 2.438 274 E HA -0.107 4.236 4.350 -0.013 0.000 0.261 274 E C 0.894 177.629 176.600 0.226 0.000 1.103 274 E CA 0.199 56.690 56.400 0.151 0.000 0.959 274 E CB 0.442 30.267 29.700 0.208 0.000 0.958 274 E HN 0.659 nan 8.360 nan 0.000 0.447 275 E N 1.300 121.560 120.200 0.101 0.000 2.265 275 E HA -0.231 4.112 4.350 -0.013 0.000 0.196 275 E C 0.347 176.942 176.600 -0.008 0.000 0.996 275 E CA 1.096 57.501 56.400 0.008 0.000 0.832 275 E CB 0.076 29.709 29.700 -0.111 0.000 0.756 275 E HN 0.345 nan 8.360 nan 0.000 0.491 276 D N -0.201 120.232 120.400 0.055 0.000 2.336 276 D HA 0.111 4.744 4.640 -0.013 0.000 0.229 276 D C -0.764 175.509 176.300 -0.045 0.000 1.061 276 D CA 0.439 54.406 54.000 -0.056 0.000 0.875 276 D CB -0.055 40.695 40.800 -0.084 0.000 0.904 276 D HN 0.148 nan 8.370 nan 0.000 0.525 277 F N -0.637 119.479 119.950 0.275 0.000 2.551 277 F HA 0.407 4.928 4.527 -0.009 0.000 0.316 277 F C 0.362 176.350 175.800 0.313 0.000 1.089 277 F CA -0.794 57.418 58.000 0.353 0.000 0.915 277 F CB 2.198 41.325 39.000 0.210 0.000 1.186 277 F HN -0.488 nan 8.300 nan 0.000 0.456 278 T N 3.516 118.412 114.554 0.571 0.000 2.921 278 T HA 0.566 4.909 4.350 -0.013 0.000 0.297 278 T C -1.764 173.214 174.700 0.464 0.000 1.013 278 T CA -0.468 61.888 62.100 0.427 0.000 0.990 278 T CB 1.715 70.752 68.868 0.281 0.000 1.023 278 T HN 0.413 nan 8.240 nan 0.000 0.447 279 L N 4.053 125.565 121.223 0.481 0.000 2.372 279 L HA 0.739 5.071 4.340 -0.013 0.000 0.273 279 L C -0.143 177.107 176.870 0.633 0.000 0.989 279 L CA -0.131 55.016 54.840 0.511 0.000 0.841 279 L CB 1.284 43.754 42.059 0.684 0.000 1.225 279 L HN 0.762 nan 8.230 nan 0.000 0.414 280 S N 3.698 119.636 115.700 0.395 0.000 2.689 280 S HA 0.972 5.435 4.470 -0.013 0.000 0.306 280 S C -0.824 173.783 174.600 0.011 0.000 1.104 280 S CA -0.708 57.673 58.200 0.302 0.000 0.973 280 S CB 2.093 65.420 63.200 0.212 0.000 1.121 280 S HN 0.417 nan 8.310 nan 0.000 0.523 281 V N 1.163 120.948 119.914 -0.215 0.000 2.760 281 V HA 0.517 4.629 4.120 -0.013 0.000 0.309 281 V C -0.908 175.072 176.094 -0.191 0.000 1.077 281 V CA -0.731 61.382 62.300 -0.312 0.000 0.910 281 V CB 1.537 32.957 31.823 -0.672 0.000 1.008 281 V HN 0.900 nan 8.190 nan 0.000 0.424 282 L N 3.063 124.229 121.223 -0.093 0.000 2.334 282 L HA 0.974 5.306 4.340 -0.013 0.000 0.276 282 L C 0.463 177.247 176.870 -0.143 0.000 1.014 282 L CA -0.317 54.526 54.840 0.005 0.000 0.815 282 L CB 2.066 44.212 42.059 0.144 0.000 1.268 282 L HN 0.833 nan 8.230 nan 0.000 0.428 283 G N 0.496 109.076 108.800 -0.365 0.000 2.659 283 G HA2 0.771 4.724 3.960 -0.013 0.000 0.296 283 G HA3 0.771 4.724 3.960 -0.013 0.000 0.296 283 G C -1.143 173.023 174.900 -1.223 0.000 1.369 283 G CA -0.372 44.205 45.100 -0.871 0.000 0.937 283 G HN 0.857 nan 8.290 nan 0.000 0.485 284 G N -1.320 106.316 108.800 -1.939 0.000 2.600 284 G HA2 0.992 4.944 3.960 -0.013 0.000 0.293 284 G HA3 0.992 4.944 3.960 -0.013 0.000 0.293 284 G C -1.114 173.287 174.900 -0.832 0.000 1.408 284 G CA 0.326 44.775 45.100 -1.086 0.000 0.782 284 G HN 1.904 nan 8.290 nan 0.000 0.482 285 A N -0.722 122.004 122.820 -0.157 0.000 2.564 285 A HA 0.799 5.111 4.320 -0.013 0.000 0.291 285 A C -2.299 175.347 177.584 0.102 0.000 1.102 285 A CA -0.277 51.754 52.037 -0.010 0.000 0.660 285 A CB 2.230 21.188 19.000 -0.070 0.000 1.283 285 A HN 0.976 nan 8.150 nan 0.000 0.430 286 D N 0.166 120.616 120.400 0.084 0.000 2.354 286 D HA 0.402 5.034 4.640 -0.013 0.000 0.230 286 D C 0.290 176.613 176.300 0.039 0.000 1.361 286 D CA 0.331 54.369 54.000 0.064 0.000 0.992 286 D CB 0.372 41.221 40.800 0.081 0.000 1.409 286 D HN 0.676 nan 8.370 nan 0.000 0.573 287 E N 1.633 121.846 120.200 0.023 0.000 3.289 287 E HA -0.338 4.004 4.350 -0.013 0.000 0.386 287 E C 0.511 177.116 176.600 0.007 0.000 1.526 287 E CA 1.417 57.825 56.400 0.014 0.000 1.519 287 E CB -0.491 29.219 29.700 0.016 0.000 1.657 287 E HN 0.448 nan 8.360 nan 0.000 0.479 288 K N 1.146 121.552 120.400 0.010 0.000 2.432 288 K HA 0.009 4.321 4.320 -0.013 0.000 0.196 288 K C 0.459 177.065 176.600 0.009 0.000 1.038 288 K CA 0.475 56.766 56.287 0.006 0.000 0.986 288 K CB 0.019 32.525 32.500 0.011 0.000 0.782 288 K HN 0.229 nan 8.250 nan 0.000 0.485 289 Q N 1.483 121.298 119.800 0.026 0.000 2.322 289 Q HA 0.229 4.561 4.340 -0.013 0.000 0.256 289 Q C -1.018 175.018 176.000 0.059 0.000 0.960 289 Q CA -0.393 55.438 55.803 0.046 0.000 0.934 289 Q CB 1.790 30.567 28.738 0.064 0.000 1.200 289 Q HN -0.099 nan 8.270 nan 0.000 0.435 290 V N 4.027 123.961 119.914 0.033 0.000 2.483 290 V HA 0.477 4.590 4.120 -0.013 0.000 0.295 290 V C -0.433 175.699 176.094 0.065 0.000 1.035 290 V CA -0.833 61.458 62.300 -0.016 0.000 0.896 290 V CB 1.034 32.808 31.823 -0.081 0.000 0.986 290 V HN 0.719 nan 8.190 nan 0.000 0.447 291 W N 4.832 126.112 121.300 -0.034 0.000 2.656 291 W HA 0.811 5.464 4.660 -0.013 0.000 0.327 291 W C -2.060 174.425 176.519 -0.057 0.000 1.041 291 W CA -1.249 56.066 57.345 -0.050 0.000 1.229 291 W CB 1.148 30.573 29.460 -0.058 0.000 1.397 291 W HN 0.349 nan 8.180 nan 0.000 0.479 292 L N 4.176 125.459 121.223 0.100 0.000 2.372 292 L HA 0.338 4.671 4.340 -0.013 0.000 0.274 292 L C -0.087 176.840 176.870 0.095 0.000 0.988 292 L CA -0.523 54.305 54.840 -0.020 0.000 0.833 292 L CB 2.278 44.271 42.059 -0.110 0.000 1.236 292 L HN 0.342 nan 8.230 nan 0.000 0.410 293 T N 4.401 119.044 114.554 0.148 0.000 2.738 293 T HA 0.454 4.796 4.350 -0.013 0.000 0.298 293 T C 0.147 174.852 174.700 0.009 0.000 0.962 293 T CA -0.540 61.617 62.100 0.095 0.000 0.972 293 T CB 0.655 69.596 68.868 0.122 0.000 0.928 293 T HN 0.256 nan 8.240 nan 0.000 0.474 294 M N 4.576 124.187 119.600 0.019 0.000 2.108 294 M HA 0.389 4.862 4.480 -0.013 0.000 0.354 294 M C -0.531 175.833 176.300 0.107 0.000 1.229 294 M CA -0.545 54.793 55.300 0.064 0.000 1.081 294 M CB 0.275 32.936 32.600 0.102 0.000 1.606 294 M HN 0.413 nan 8.290 nan 0.000 0.467 295 L N 2.909 124.143 121.223 0.017 0.000 2.298 295 L HA 0.755 5.087 4.340 -0.013 0.000 0.284 295 L C 0.561 177.268 176.870 -0.273 0.000 1.013 295 L CA -0.574 54.205 54.840 -0.102 0.000 0.824 295 L CB 1.673 43.685 42.059 -0.079 0.000 1.221 295 L HN 0.834 nan 8.230 nan 0.000 0.418 296 G N 2.327 110.614 108.800 -0.855 0.000 2.452 296 G HA2 0.668 4.620 3.960 -0.013 0.000 0.324 296 G HA3 0.668 4.620 3.960 -0.013 0.000 0.324 296 G C -1.892 172.772 174.900 -0.394 0.000 1.214 296 G CA -0.335 44.086 45.100 -1.132 0.000 0.947 296 G HN 0.353 nan 8.290 nan 0.000 0.478 297 F N 1.711 121.606 119.950 -0.091 0.000 2.574 297 F HA 0.611 5.128 4.527 -0.016 0.000 0.313 297 F C -1.075 174.888 175.800 0.271 0.000 1.130 297 F CA -0.909 57.150 58.000 0.098 0.000 0.936 297 F CB 2.373 41.447 39.000 0.124 0.000 1.219 297 F HN 0.626 nan 8.300 nan 0.000 0.445 298 H N 5.216 124.071 119.070 -0.358 0.000 2.667 298 H HA 0.302 4.852 4.556 -0.010 0.000 0.353 298 H C -1.373 173.670 175.328 -0.475 0.000 1.072 298 H CA -1.101 54.754 56.048 -0.322 0.000 1.214 298 H CB 1.211 30.861 29.762 -0.186 0.000 1.600 298 H HN 0.581 nan 8.280 nan 0.000 0.527 299 F N 5.197 124.623 119.950 -0.874 0.000 2.626 299 F HA 0.406 4.928 4.527 -0.009 0.000 0.374 299 F C 0.716 175.958 175.800 -0.930 0.000 1.184 299 F CA 1.431 59.042 58.000 -0.648 0.000 1.339 299 F CB -0.843 37.962 39.000 -0.325 0.000 1.730 299 F HN 0.761 nan 8.300 nan 0.000 0.650 300 G N 0.763 108.991 108.800 -0.954 0.000 2.323 300 G HA2 0.226 4.178 3.960 -0.013 0.000 0.291 300 G HA3 0.226 4.178 3.960 -0.013 0.000 0.291 300 G C -1.535 173.252 174.900 -0.188 0.000 1.278 300 G CA -1.074 43.687 45.100 -0.565 0.000 0.860 300 G HN 0.152 nan 8.290 nan 0.000 0.504 301 L N 0.621 121.853 121.223 0.015 0.000 2.454 301 L HA 0.386 4.718 4.340 -0.013 0.000 0.256 301 L C 2.170 179.120 176.870 0.133 0.000 1.136 301 L CA -0.542 54.327 54.840 0.049 0.000 0.804 301 L CB 1.342 43.411 42.059 0.017 0.000 1.181 301 L HN 0.938 nan 8.230 nan 0.000 0.469 302 K N -1.095 119.350 120.400 0.074 0.000 2.288 302 K HA -0.068 4.245 4.320 -0.013 0.000 0.201 302 K C 1.363 177.925 176.600 -0.063 0.000 1.048 302 K CA 1.284 57.600 56.287 0.049 0.000 0.956 302 K CB -0.248 32.284 32.500 0.054 0.000 0.746 302 K HN 0.582 nan 8.250 nan 0.000 0.461 303 T N 1.443 115.979 114.554 -0.029 0.000 2.708 303 T HA -0.087 4.256 4.350 -0.013 0.000 0.266 303 T C 2.017 176.694 174.700 -0.039 0.000 1.037 303 T CA 1.486 63.555 62.100 -0.051 0.000 1.146 303 T CB -0.195 68.661 68.868 -0.019 0.000 0.865 303 T HN 0.043 nan 8.240 nan 0.000 0.435 304 V N 1.643 121.571 119.914 0.023 0.000 2.358 304 V HA -0.119 3.994 4.120 -0.013 0.000 0.246 304 V C 2.887 178.986 176.094 0.007 0.000 1.047 304 V CA 1.543 63.865 62.300 0.038 0.000 1.035 304 V CB -1.222 30.677 31.823 0.128 0.000 0.658 304 V HN 0.517 nan 8.190 nan 0.000 0.452 305 A N 0.024 122.863 122.820 0.032 0.000 1.883 305 A HA -0.298 4.014 4.320 -0.013 0.000 0.217 305 A C 2.345 180.053 177.584 0.206 0.000 1.186 305 A CA 2.414 54.588 52.037 0.227 0.000 0.624 305 A CB -0.488 18.780 19.000 0.448 0.000 0.822 305 A HN 0.528 nan 8.150 nan 0.000 0.444 306 K N -0.443 119.811 120.400 -0.243 0.000 2.103 306 K HA -0.064 4.248 4.320 -0.013 0.000 0.204 306 K C 2.200 178.757 176.600 -0.073 0.000 1.052 306 K CA 1.342 57.387 56.287 -0.403 0.000 0.945 306 K CB -0.160 31.880 32.500 -0.767 0.000 0.722 306 K HN 0.406 nan 8.250 nan 0.000 0.443 307 S N 0.200 115.853 115.700 -0.079 0.000 2.370 307 S HA -0.135 4.327 4.470 -0.013 0.000 0.226 307 S C 1.826 176.382 174.600 -0.072 0.000 1.033 307 S CA 1.865 60.033 58.200 -0.053 0.000 1.011 307 S CB -0.381 62.790 63.200 -0.048 0.000 0.852 307 S HN 0.446 nan 8.310 nan 0.000 0.457 308 T N 1.486 115.955 114.554 -0.142 0.000 2.737 308 T HA 0.006 4.348 4.350 -0.013 0.000 0.265 308 T C 1.364 175.864 174.700 -0.333 0.000 1.038 308 T CA 1.170 63.047 62.100 -0.370 0.000 1.144 308 T CB -0.383 67.999 68.868 -0.810 0.000 0.866 308 T HN 0.341 nan 8.240 nan 0.000 0.434 309 F N 1.558 121.535 119.950 0.046 0.000 2.367 309 F HA 0.053 4.572 4.527 -0.014 0.000 0.298 309 F C 2.216 178.085 175.800 0.115 0.000 1.094 309 F CA 0.356 58.442 58.000 0.144 0.000 1.409 309 F CB -0.468 38.697 39.000 0.275 0.000 1.064 309 F HN 0.060 nan 8.300 nan 0.000 0.528 310 D N 0.148 120.672 120.400 0.206 0.000 2.123 310 D HA -0.162 4.471 4.640 -0.013 0.000 0.196 310 D C 2.274 178.627 176.300 0.089 0.000 0.992 310 D CA 1.016 55.091 54.000 0.124 0.000 0.833 310 D CB -0.447 40.389 40.800 0.060 0.000 0.954 310 D HN 0.202 nan 8.370 nan 0.000 0.455 311 L N -0.010 121.236 121.223 0.037 0.000 2.044 311 L HA -0.010 4.323 4.340 -0.013 0.000 0.205 311 L C 1.984 178.867 176.870 0.021 0.000 1.075 311 L CA 1.453 56.295 54.840 0.003 0.000 0.747 311 L CB -0.307 41.720 42.059 -0.054 0.000 0.903 311 L HN -0.011 nan 8.230 nan 0.000 0.435 312 L N -2.271 118.964 121.223 0.020 0.000 2.307 312 L HA 0.063 4.396 4.340 -0.013 0.000 0.211 312 L C 0.658 177.626 176.870 0.163 0.000 1.099 312 L CA 0.416 55.267 54.840 0.018 0.000 0.816 312 L CB 0.121 42.124 42.059 -0.094 0.000 0.952 312 L HN 0.172 nan 8.230 nan 0.000 0.455 313 F N 1.014 121.046 119.950 0.137 0.000 2.577 313 F HA 0.237 4.756 4.527 -0.013 0.000 0.359 313 F C -1.824 174.060 175.800 0.140 0.000 1.535 313 F CA -1.385 56.719 58.000 0.174 0.000 1.093 313 F CB 1.270 40.445 39.000 0.293 0.000 1.613 313 F HN -0.143 nan 8.300 nan 0.000 0.558 314 P HA -0.146 nan 4.420 nan 0.000 0.225 314 P C 0.782 178.143 177.300 0.103 0.000 1.148 314 P CA 1.201 64.397 63.100 0.162 0.000 0.779 314 P CB 0.284 32.058 31.700 0.123 0.000 0.780 315 E N 0.016 120.323 120.200 0.178 0.000 2.265 315 E HA -0.087 4.255 4.350 -0.013 0.000 0.196 315 E C 2.015 178.547 176.600 -0.113 0.000 0.996 315 E CA 0.643 57.098 56.400 0.092 0.000 0.832 315 E CB -0.922 28.930 29.700 0.254 0.000 0.756 315 E HN 0.292 nan 8.360 nan 0.000 0.491 316 L N -0.740 120.289 121.223 -0.323 0.000 2.275 316 L HA -0.019 4.313 4.340 -0.013 0.000 0.215 316 L C 1.468 178.195 176.870 -0.238 0.000 1.119 316 L CA 0.660 55.243 54.840 -0.428 0.000 0.790 316 L CB -0.579 41.119 42.059 -0.603 0.000 0.919 316 L HN 0.367 nan 8.230 nan 0.000 0.443 317 G N 0.881 109.596 108.800 -0.141 0.000 2.249 317 G HA2 -0.286 3.667 3.960 -0.013 0.000 0.273 317 G HA3 -0.286 3.667 3.960 -0.013 0.000 0.273 317 G C 0.192 175.022 174.900 -0.116 0.000 1.036 317 G CA -0.118 44.927 45.100 -0.092 0.000 0.824 317 G HN 0.245 nan 8.290 nan 0.000 0.504 318 L N -0.256 120.871 121.223 -0.160 0.000 2.426 318 L HA 0.479 4.812 4.340 -0.013 0.000 0.271 318 L C 1.256 178.112 176.870 -0.024 0.000 1.169 318 L CA -0.466 54.255 54.840 -0.198 0.000 0.836 318 L CB 0.853 42.674 42.059 -0.397 0.000 1.112 318 L HN 0.246 nan 8.230 nan 0.000 0.465 319 V N -0.314 119.593 119.914 -0.012 0.000 3.096 319 V HA 0.342 4.455 4.120 -0.013 0.000 0.319 319 V C 0.907 177.101 176.094 0.167 0.000 1.103 319 V CA -0.743 61.595 62.300 0.062 0.000 1.016 319 V CB 1.586 33.420 31.823 0.019 0.000 1.090 319 V HN 0.793 nan 8.190 nan 0.000 0.449 320 E N 0.253 120.535 120.200 0.137 0.000 2.097 320 E HA -0.250 4.093 4.350 -0.013 0.000 0.196 320 E C 1.704 178.418 176.600 0.190 0.000 1.000 320 E CA 2.185 58.680 56.400 0.159 0.000 0.804 320 E CB 0.044 29.781 29.700 0.061 0.000 0.740 320 E HN 0.895 nan 8.360 nan 0.000 0.454 321 E N 0.603 120.866 120.200 0.105 0.000 2.418 321 E HA -0.115 4.227 4.350 -0.013 0.000 0.197 321 E C 1.211 177.846 176.600 0.059 0.000 1.026 321 E CA 0.570 57.013 56.400 0.071 0.000 0.862 321 E CB 0.061 29.783 29.700 0.036 0.000 0.799 321 E HN 0.210 nan 8.360 nan 0.000 0.518 322 D N -0.531 119.892 120.400 0.038 0.000 2.234 322 D HA -0.090 4.542 4.640 -0.013 0.000 0.205 322 D C -0.189 176.064 176.300 -0.078 0.000 0.962 322 D CA 0.657 54.606 54.000 -0.085 0.000 0.855 322 D CB 0.052 40.673 40.800 -0.298 0.000 0.951 322 D HN 0.263 nan 8.370 nan 0.000 0.500 323 Y N 0.664 120.994 120.300 0.051 0.000 2.365 323 Y HA 0.308 4.850 4.550 -0.014 0.000 0.340 323 Y C 0.451 176.377 175.900 0.043 0.000 1.016 323 Y CA -0.370 57.798 58.100 0.112 0.000 1.196 323 Y CB 0.724 39.256 38.460 0.119 0.000 1.167 323 Y HN -0.301 nan 8.280 nan 0.000 0.509 324 L N 4.191 125.481 121.223 0.112 0.000 2.341 324 L HA 0.481 4.813 4.340 -0.013 0.000 0.278 324 L C -0.433 176.419 176.870 -0.031 0.000 1.005 324 L CA -0.811 54.018 54.840 -0.019 0.000 0.818 324 L CB 1.747 43.688 42.059 -0.197 0.000 1.259 324 L HN 0.552 nan 8.230 nan 0.000 0.418 325 E N 5.353 125.538 120.200 -0.025 0.000 2.174 325 E HA 0.641 4.984 4.350 -0.013 0.000 0.282 325 E C -0.582 175.977 176.600 -0.069 0.000 0.992 325 E CA -0.369 56.006 56.400 -0.042 0.000 0.803 325 E CB 1.872 31.560 29.700 -0.021 0.000 1.090 325 E HN 0.536 nan 8.360 nan 0.000 0.396 326 M N -0.809 118.742 119.600 -0.082 0.000 2.880 326 M HA 0.437 4.910 4.480 -0.013 0.000 0.269 326 M C -0.526 175.746 176.300 -0.048 0.000 1.248 326 M CA -1.091 54.169 55.300 -0.068 0.000 0.821 326 M CB 1.508 34.053 32.600 -0.091 0.000 1.650 326 M HN 0.347 nan 8.290 nan 0.000 0.479 327 S N -0.029 115.658 115.700 -0.022 0.000 2.608 327 S HA 0.149 4.612 4.470 -0.013 0.000 0.261 327 S C 0.312 174.944 174.600 0.054 0.000 1.314 327 S CA -0.062 58.148 58.200 0.016 0.000 0.992 327 S CB 0.603 63.819 63.200 0.026 0.000 0.935 327 S HN 0.978 nan 8.310 nan 0.000 0.564 328 W N 2.083 123.342 121.300 -0.068 0.000 2.335 328 W HA 0.046 4.689 4.660 -0.029 0.000 0.311 328 W C 2.148 178.625 176.519 -0.071 0.000 1.213 328 W CA 1.860 59.167 57.345 -0.062 0.000 1.274 328 W CB -1.081 28.297 29.460 -0.137 0.000 1.148 328 W HN 0.848 nan 8.180 nan 0.000 0.498 329 G N 0.136 108.800 108.800 -0.226 0.000 2.446 329 G HA2 -0.313 3.639 3.960 -0.013 0.000 0.217 329 G HA3 -0.313 3.639 3.960 -0.013 0.000 0.217 329 G C 1.314 176.061 174.900 -0.254 0.000 1.168 329 G CA 1.217 46.054 45.100 -0.439 0.000 0.771 329 G HN 0.437 nan 8.290 nan 0.000 0.551 330 E N 0.588 120.731 120.200 -0.096 0.000 2.085 330 E HA -0.176 4.167 4.350 -0.013 0.000 0.194 330 E C 2.928 179.542 176.600 0.023 0.000 0.994 330 E CA 1.454 57.844 56.400 -0.017 0.000 0.801 330 E CB -0.148 29.546 29.700 -0.009 0.000 0.743 330 E HN 0.586 nan 8.360 nan 0.000 0.453 331 S N 0.233 115.935 115.700 0.003 0.000 2.382 331 S HA -0.158 4.304 4.470 -0.013 0.000 0.228 331 S C 1.838 176.583 174.600 0.242 0.000 1.027 331 S CA 0.801 59.095 58.200 0.157 0.000 0.991 331 S CB -0.351 63.009 63.200 0.267 0.000 0.823 331 S HN 0.119 nan 8.310 nan 0.000 0.469 332 F N 2.370 122.122 119.950 -0.331 0.000 2.234 332 F HA 0.380 4.903 4.527 -0.006 0.000 0.296 332 F C 2.831 178.555 175.800 -0.126 0.000 1.089 332 F CA -0.234 57.551 58.000 -0.358 0.000 1.343 332 F CB -1.209 37.273 39.000 -0.863 0.000 1.040 332 F HN 0.327 nan 8.300 nan 0.000 0.498 333 A N -0.991 121.878 122.820 0.082 0.000 1.902 333 A HA -0.261 4.052 4.320 -0.013 0.000 0.217 333 A C 2.129 179.780 177.584 0.113 0.000 1.181 333 A CA 1.571 53.672 52.037 0.106 0.000 0.623 333 A CB -1.456 17.605 19.000 0.102 0.000 0.818 333 A HN 0.461 nan 8.150 nan 0.000 0.443 334 Y N 0.433 120.740 120.300 0.012 0.000 2.163 334 Y HA -0.120 4.422 4.550 -0.013 0.000 0.288 334 Y C 1.911 177.796 175.900 -0.024 0.000 1.136 334 Y CA 1.877 59.978 58.100 0.001 0.000 1.147 334 Y CB -0.291 38.173 38.460 0.007 0.000 0.987 334 Y HN 0.195 nan 8.280 nan 0.000 0.509 335 L N -0.180 121.049 121.223 0.009 0.000 2.201 335 L HA -0.146 4.186 4.340 -0.013 0.000 0.212 335 L C 2.488 179.232 176.870 -0.210 0.000 1.105 335 L CA 0.970 55.722 54.840 -0.146 0.000 0.775 335 L CB -0.689 41.319 42.059 -0.086 0.000 0.913 335 L HN 0.350 nan 8.230 nan 0.000 0.440 336 A N -0.474 122.310 122.820 -0.060 0.000 2.238 336 A HA 0.254 4.566 4.320 -0.013 0.000 0.208 336 A C 1.773 179.359 177.584 0.003 0.000 1.177 336 A CA 0.733 52.833 52.037 0.105 0.000 0.804 336 A CB -0.450 18.728 19.000 0.296 0.000 0.823 336 A HN 0.502 nan 8.150 nan 0.000 0.482 337 G N -1.136 107.581 108.800 -0.138 0.000 2.143 337 G HA2 -0.219 3.734 3.960 -0.013 0.000 0.248 337 G HA3 -0.219 3.734 3.960 -0.013 0.000 0.248 337 G C 0.116 174.986 174.900 -0.050 0.000 0.991 337 G CA 0.361 45.369 45.100 -0.154 0.000 0.689 337 G HN 0.439 nan 8.290 nan 0.000 0.522 338 L N -0.091 121.136 121.223 0.007 0.000 2.453 338 L HA 0.337 4.669 4.340 -0.013 0.000 0.261 338 L C 1.721 178.613 176.870 0.036 0.000 1.179 338 L CA -0.758 54.108 54.840 0.043 0.000 0.813 338 L CB 0.416 42.522 42.059 0.077 0.000 1.110 338 L HN 0.022 nan 8.230 nan 0.000 0.466 339 E N 0.409 120.633 120.200 0.040 0.000 2.158 339 E HA -0.022 4.321 4.350 -0.013 0.000 0.191 339 E C 0.430 177.067 176.600 0.062 0.000 0.982 339 E CA 0.952 57.378 56.400 0.043 0.000 0.823 339 E CB 0.238 29.956 29.700 0.031 0.000 0.766 339 E HN 0.817 nan 8.360 nan 0.000 0.468 340 T N -3.806 110.789 114.554 0.068 0.000 2.853 340 T HA 0.311 4.653 4.350 -0.013 0.000 0.311 340 T C 1.011 175.770 174.700 0.098 0.000 1.307 340 T CA -0.678 61.469 62.100 0.078 0.000 1.019 340 T CB 1.610 70.520 68.868 0.069 0.000 1.264 340 T HN -0.250 nan 8.240 nan 0.000 0.497 341 V N 1.559 121.542 119.914 0.114 0.000 2.392 341 V HA -0.173 3.939 4.120 -0.013 0.000 0.249 341 V C 2.888 179.123 176.094 0.235 0.000 1.059 341 V CA 2.571 64.967 62.300 0.161 0.000 1.051 341 V CB -1.089 30.817 31.823 0.139 0.000 0.658 341 V HN 1.034 nan 8.190 nan 0.000 0.455 342 S N -0.739 115.077 115.700 0.194 0.000 2.387 342 S HA -0.323 4.140 4.470 -0.013 0.000 0.230 342 S C 1.948 176.529 174.600 -0.033 0.000 1.035 342 S CA 1.703 59.965 58.200 0.104 0.000 1.014 342 S CB -0.349 62.894 63.200 0.072 0.000 0.836 342 S HN 0.682 nan 8.310 nan 0.000 0.466 343 Q N 0.225 120.040 119.800 0.025 0.000 2.291 343 Q HA 0.007 4.340 4.340 -0.013 0.000 0.206 343 Q C 2.002 178.005 176.000 0.006 0.000 0.976 343 Q CA 0.645 56.453 55.803 0.008 0.000 0.875 343 Q CB -0.350 28.412 28.738 0.040 0.000 0.927 343 Q HN 0.523 nan 8.270 nan 0.000 0.450 344 L N 0.488 121.742 121.223 0.052 0.000 2.127 344 L HA -0.209 4.124 4.340 -0.013 0.000 0.211 344 L C 1.776 178.630 176.870 -0.027 0.000 1.089 344 L CA 0.816 55.706 54.840 0.084 0.000 0.757 344 L CB -0.298 41.896 42.059 0.225 0.000 0.899 344 L HN 0.218 nan 8.230 nan 0.000 0.434 345 N N -0.133 118.442 118.700 -0.208 0.000 2.383 345 N HA -0.064 4.669 4.740 -0.013 0.000 0.192 345 N C 0.136 175.510 175.510 -0.227 0.000 1.141 345 N CA 0.097 52.944 53.050 -0.338 0.000 0.851 345 N CB -0.072 37.881 38.487 -0.891 0.000 0.976 345 N HN 0.093 nan 8.380 nan 0.000 0.465 346 N N 0.677 119.288 118.700 -0.149 0.000 2.621 346 N HA 0.093 4.825 4.740 -0.013 0.000 0.237 346 N C 0.834 176.267 175.510 -0.128 0.000 0.997 346 N CA -0.351 52.632 53.050 -0.111 0.000 0.918 346 N CB 0.446 38.906 38.487 -0.046 0.000 1.122 346 N HN 0.232 nan 8.380 nan 0.000 0.510 347 R N 1.901 122.234 120.500 -0.278 0.000 2.237 347 R HA 0.009 4.341 4.340 -0.013 0.000 0.219 347 R C -0.096 175.972 176.300 -0.387 0.000 1.080 347 R CA 1.158 57.013 56.100 -0.409 0.000 0.995 347 R CB -0.225 29.684 30.300 -0.652 0.000 0.875 347 R HN 0.240 nan 8.270 nan 0.000 0.462 348 F N 0.619 120.585 119.950 0.026 0.000 2.639 348 F HA 0.295 4.816 4.527 -0.010 0.000 0.302 348 F C 0.174 175.994 175.800 0.034 0.000 1.097 348 F CA -1.300 56.719 58.000 0.032 0.000 1.294 348 F CB 0.250 39.263 39.000 0.021 0.000 1.027 348 F HN -0.074 nan 8.300 nan 0.000 0.550 349 L N 2.478 123.792 121.223 0.153 0.000 2.407 349 L HA 0.206 4.539 4.340 -0.013 0.000 0.282 349 L C 0.357 177.311 176.870 0.140 0.000 1.110 349 L CA -0.126 54.784 54.840 0.116 0.000 0.863 349 L CB -0.211 41.894 42.059 0.077 0.000 1.207 349 L HN -0.162 nan 8.230 nan 0.000 0.454 350 K N 5.037 125.506 120.400 0.116 0.000 2.416 350 K HA -0.046 4.266 4.320 -0.013 0.000 0.283 350 K C 1.026 177.683 176.600 0.096 0.000 1.037 350 K CA 0.183 56.531 56.287 0.102 0.000 0.995 350 K CB 0.379 32.884 32.500 0.007 0.000 0.938 350 K HN 0.644 nan 8.250 nan 0.000 0.475 351 F N 1.150 121.154 119.950 0.090 0.000 2.186 351 F HA -0.103 4.416 4.527 -0.013 0.000 0.299 351 F C 1.078 176.930 175.800 0.087 0.000 1.090 351 F CA 1.297 59.365 58.000 0.113 0.000 1.307 351 F CB 0.130 39.227 39.000 0.161 0.000 1.019 351 F HN 0.535 nan 8.300 nan 0.000 0.489 352 D N -1.766 118.063 120.400 -0.952 0.000 2.548 352 D HA 0.035 4.667 4.640 -0.013 0.000 0.223 352 D C 0.647 176.671 176.300 -0.459 0.000 1.346 352 D CA 0.890 54.491 54.000 -0.665 0.000 1.318 352 D CB 0.321 40.675 40.800 -0.743 0.000 1.669 352 D HN 0.139 nan 8.370 nan 0.000 0.416 353 E N -0.083 119.800 120.200 -0.529 0.000 3.687 353 E HA -0.139 4.204 4.350 -0.013 0.000 0.319 353 E C -0.391 176.087 176.600 -0.203 0.000 0.821 353 E CA 0.413 56.654 56.400 -0.265 0.000 1.195 353 E CB -1.088 28.508 29.700 -0.173 0.000 1.605 353 E HN 0.430 nan 8.360 nan 0.000 0.419 354 R N 0.051 120.418 120.500 -0.222 0.000 2.532 354 R HA 0.656 4.989 4.340 -0.013 0.000 0.295 354 R C 0.255 176.431 176.300 -0.207 0.000 0.968 354 R CA 0.097 56.075 56.100 -0.203 0.000 0.916 354 R CB 1.485 31.688 30.300 -0.163 0.000 1.124 354 R HN 0.099 nan 8.270 nan 0.000 0.463 355 A N 3.083 125.599 122.820 -0.507 0.000 2.483 355 A HA 0.378 4.691 4.320 -0.013 0.000 0.238 355 A C -0.349 176.728 177.584 -0.845 0.000 1.070 355 A CA 0.255 51.840 52.037 -0.755 0.000 0.770 355 A CB -0.099 18.225 19.000 -1.127 0.000 1.008 355 A HN 0.657 nan 8.150 nan 0.000 0.497 356 F N -0.556 119.010 119.950 -0.639 0.000 2.668 356 F HA 0.804 5.323 4.527 -0.012 0.000 0.309 356 F C -0.924 174.820 175.800 -0.093 0.000 1.117 356 F CA -1.306 56.485 58.000 -0.349 0.000 0.951 356 F CB 1.597 40.532 39.000 -0.110 0.000 1.323 356 F HN 0.530 nan 8.300 nan 0.000 0.451 357 K N 0.975 121.519 120.400 0.240 0.000 2.422 357 K HA 0.721 5.033 4.320 -0.013 0.000 0.251 357 K C -1.570 175.167 176.600 0.228 0.000 0.933 357 K CA -0.253 56.144 56.287 0.183 0.000 0.798 357 K CB 2.281 34.915 32.500 0.224 0.000 1.238 357 K HN 1.022 nan 8.250 nan 0.000 0.428 358 T N 2.243 116.868 114.554 0.118 0.000 2.909 358 T HA 0.644 4.987 4.350 -0.013 0.000 0.299 358 T C -1.537 173.193 174.700 0.051 0.000 1.073 358 T CA -0.697 61.423 62.100 0.033 0.000 0.999 358 T CB 0.730 69.481 68.868 -0.195 0.000 1.098 358 T HN 0.613 nan 8.240 nan 0.000 0.477 359 K N 1.624 122.101 120.400 0.128 0.000 2.444 359 K HA 0.845 5.157 4.320 -0.013 0.000 0.252 359 K C -1.636 175.179 176.600 0.359 0.000 0.993 359 K CA -1.017 55.362 56.287 0.153 0.000 0.847 359 K CB 2.683 35.097 32.500 -0.142 0.000 1.340 359 K HN 0.386 nan 8.250 nan 0.000 0.446 360 V N 0.734 120.906 119.914 0.429 0.000 3.049 360 V HA 0.456 4.569 4.120 -0.013 0.000 0.309 360 V C -1.771 174.582 176.094 0.432 0.000 1.148 360 V CA -0.528 62.002 62.300 0.383 0.000 0.990 360 V CB 2.254 34.339 31.823 0.437 0.000 1.039 360 V HN 0.728 nan 8.190 nan 0.000 0.430 361 D N 3.434 123.968 120.400 0.224 0.000 2.527 361 D HA 0.614 5.246 4.640 -0.013 0.000 0.233 361 D C -1.081 175.183 176.300 -0.059 0.000 1.063 361 D CA -0.148 53.924 54.000 0.121 0.000 0.880 361 D CB 2.380 43.258 40.800 0.129 0.000 1.457 361 D HN 0.455 nan 8.370 nan 0.000 0.475 362 L N 0.646 121.782 121.223 -0.145 0.000 2.342 362 L HA 0.575 4.907 4.340 -0.013 0.000 0.271 362 L C 0.543 177.282 176.870 -0.218 0.000 1.008 362 L CA -0.777 53.893 54.840 -0.282 0.000 0.818 362 L CB 2.041 43.829 42.059 -0.451 0.000 1.296 362 L HN 0.396 nan 8.230 nan 0.000 0.427 363 T N -2.371 112.044 114.554 -0.231 0.000 2.932 363 T HA 0.501 4.844 4.350 -0.013 0.000 0.289 363 T C 0.073 174.689 174.700 -0.141 0.000 1.039 363 T CA -0.796 61.211 62.100 -0.154 0.000 1.024 363 T CB 2.628 71.422 68.868 -0.122 0.000 1.090 363 T HN 0.663 nan 8.240 nan 0.000 0.496 364 K N -0.033 120.313 120.400 -0.090 0.000 2.474 364 K HA 0.253 4.566 4.320 -0.013 0.000 0.204 364 K C 0.164 176.743 176.600 -0.035 0.000 1.220 364 K CA 0.017 56.270 56.287 -0.057 0.000 0.966 364 K CB 0.876 33.353 32.500 -0.038 0.000 1.049 364 K HN 0.658 nan 8.250 nan 0.000 0.554 365 E N 1.370 121.549 120.200 -0.034 0.000 2.244 365 E HA 0.292 4.634 4.350 -0.013 0.000 0.266 365 E C -2.778 173.806 176.600 -0.027 0.000 0.914 365 E CA -2.508 53.886 56.400 -0.010 0.000 0.794 365 E CB 1.639 31.344 29.700 0.008 0.000 1.210 365 E HN -0.185 nan 8.360 nan 0.000 0.414 366 P HA -0.023 nan 4.420 nan 0.000 0.267 366 P C -0.736 176.540 177.300 -0.040 0.000 1.200 366 P CA 0.227 63.290 63.100 -0.062 0.000 0.772 366 P CB 0.425 32.175 31.700 0.083 0.000 0.855 367 L N 5.101 126.258 121.223 -0.110 0.000 2.367 367 L HA 0.294 4.626 4.340 -0.013 0.000 0.275 367 L C -1.703 175.149 176.870 -0.029 0.000 1.129 367 L CA -1.922 52.812 54.840 -0.178 0.000 0.839 367 L CB 0.381 42.161 42.059 -0.465 0.000 1.133 367 L HN 0.251 nan 8.230 nan 0.000 0.453 368 P HA 0.017 nan 4.420 nan 0.000 0.274 368 P C 0.487 177.795 177.300 0.014 0.000 1.237 368 P CA -0.346 62.761 63.100 0.011 0.000 0.793 368 P CB 1.234 32.880 31.700 -0.091 0.000 0.977 369 S N 2.198 117.905 115.700 0.012 0.000 2.374 369 S HA -0.219 4.243 4.470 -0.013 0.000 0.227 369 S C 1.622 176.274 174.600 0.087 0.000 1.037 369 S CA 1.996 60.213 58.200 0.029 0.000 1.024 369 S CB -0.832 62.231 63.200 -0.228 0.000 0.861 369 S HN 0.639 nan 8.310 nan 0.000 0.456 370 K N 0.583 120.965 120.400 -0.030 0.000 2.280 370 K HA 0.095 4.407 4.320 -0.013 0.000 0.202 370 K C 2.102 178.707 176.600 0.008 0.000 1.047 370 K CA 1.173 57.468 56.287 0.015 0.000 0.942 370 K CB -0.486 32.010 32.500 -0.007 0.000 0.739 370 K HN 0.366 nan 8.250 nan 0.000 0.457 371 A N 1.294 123.895 122.820 -0.366 0.000 1.873 371 A HA -0.019 4.293 4.320 -0.013 0.000 0.215 371 A C 1.788 179.329 177.584 -0.072 0.000 1.186 371 A CA 0.891 52.587 52.037 -0.569 0.000 0.616 371 A CB -0.657 17.568 19.000 -1.292 0.000 0.823 371 A HN 0.298 nan 8.150 nan 0.000 0.442 372 F N -1.706 118.283 119.950 0.065 0.000 2.134 372 F HA -0.107 4.413 4.527 -0.013 0.000 0.299 372 F C 2.190 178.072 175.800 0.137 0.000 1.097 372 F CA 1.175 59.248 58.000 0.122 0.000 1.264 372 F CB -1.048 38.032 39.000 0.133 0.000 1.001 372 F HN 0.396 nan 8.300 nan 0.000 0.479 373 Y N 0.599 121.029 120.300 0.218 0.000 2.128 373 Y HA -0.168 4.374 4.550 -0.012 0.000 0.284 373 Y C 2.578 178.521 175.900 0.072 0.000 1.154 373 Y CA 1.745 59.920 58.100 0.125 0.000 1.149 373 Y CB -0.831 37.681 38.460 0.087 0.000 0.976 373 Y HN 0.020 nan 8.280 nan 0.000 0.505 374 G N -0.212 108.753 108.800 0.274 0.000 2.408 374 G HA2 -0.241 3.712 3.960 -0.013 0.000 0.217 374 G HA3 -0.241 3.712 3.960 -0.013 0.000 0.217 374 G C 1.707 176.449 174.900 -0.264 0.000 1.150 374 G CA 0.869 45.920 45.100 -0.081 0.000 0.776 374 G HN 0.462 nan 8.290 nan 0.000 0.542 375 L N -0.156 121.098 121.223 0.052 0.000 2.017 375 L HA 0.028 4.360 4.340 -0.013 0.000 0.208 375 L C 2.881 179.789 176.870 0.064 0.000 1.073 375 L CA 0.831 55.736 54.840 0.107 0.000 0.745 375 L CB -0.147 42.077 42.059 0.275 0.000 0.894 375 L HN 0.213 nan 8.230 nan 0.000 0.432 376 L N -0.843 120.399 121.223 0.032 0.000 2.093 376 L HA -0.216 4.116 4.340 -0.013 0.000 0.208 376 L C 2.434 179.255 176.870 -0.081 0.000 1.085 376 L CA 1.137 55.952 54.840 -0.042 0.000 0.755 376 L CB -0.489 41.505 42.059 -0.109 0.000 0.904 376 L HN 0.292 nan 8.230 nan 0.000 0.435 377 E N 0.101 120.219 120.200 -0.138 0.000 2.085 377 E HA -0.230 4.112 4.350 -0.013 0.000 0.194 377 E C 2.360 178.957 176.600 -0.005 0.000 0.994 377 E CA 1.182 57.517 56.400 -0.108 0.000 0.801 377 E CB -0.021 29.614 29.700 -0.109 0.000 0.743 377 E HN 0.441 nan 8.360 nan 0.000 0.453 378 R N 0.347 120.854 120.500 0.012 0.000 2.075 378 R HA -0.073 4.259 4.340 -0.013 0.000 0.232 378 R C 2.502 179.085 176.300 0.471 0.000 1.126 378 R CA 0.824 57.043 56.100 0.199 0.000 0.963 378 R CB -0.309 29.997 30.300 0.010 0.000 0.858 378 R HN 0.152 nan 8.270 nan 0.000 0.435 379 L N 0.876 122.311 121.223 0.353 0.000 2.083 379 L HA -0.186 4.146 4.340 -0.013 0.000 0.209 379 L C 2.610 179.534 176.870 0.091 0.000 1.083 379 L CA 1.531 56.535 54.840 0.273 0.000 0.752 379 L CB -0.520 41.628 42.059 0.150 0.000 0.899 379 L HN 0.298 nan 8.230 nan 0.000 0.433 380 S N -0.542 115.193 115.700 0.059 0.000 2.447 380 S HA -0.163 4.299 4.470 -0.013 0.000 0.233 380 S C 1.770 176.387 174.600 0.027 0.000 1.006 380 S CA 0.814 59.027 58.200 0.021 0.000 0.957 380 S CB -0.214 62.981 63.200 -0.009 0.000 0.773 380 S HN 0.426 nan 8.310 nan 0.000 0.507 381 K N 0.241 120.675 120.400 0.057 0.000 2.393 381 K HA 0.237 4.549 4.320 -0.013 0.000 0.193 381 K C 0.125 176.699 176.600 -0.045 0.000 1.026 381 K CA 0.372 56.686 56.287 0.044 0.000 1.064 381 K CB 0.282 32.848 32.500 0.111 0.000 0.833 381 K HN 0.273 nan 8.250 nan 0.000 0.521 382 E N 0.417 120.520 120.200 -0.162 0.000 2.768 382 E HA 0.166 4.508 4.350 -0.013 0.000 0.290 382 E C -2.536 173.884 176.600 -0.301 0.000 1.100 382 E CA -2.282 53.879 56.400 -0.398 0.000 0.768 382 E CB 1.109 30.074 29.700 -1.224 0.000 1.501 382 E HN -0.197 nan 8.360 nan 0.000 0.384 383 P HA 0.015 nan 4.420 nan 0.000 0.228 383 P C 0.204 177.506 177.300 0.003 0.000 1.151 383 P CA 0.658 63.759 63.100 0.001 0.000 0.770 383 P CB 0.333 32.056 31.700 0.038 0.000 0.786 384 N N -1.007 117.634 118.700 -0.099 0.000 2.467 384 N HA 0.051 4.784 4.740 -0.013 0.000 0.184 384 N C 1.029 176.491 175.510 -0.080 0.000 1.106 384 N CA 0.351 53.328 53.050 -0.121 0.000 0.892 384 N CB -0.261 38.002 38.487 -0.374 0.000 0.969 384 N HN 0.082 nan 8.380 nan 0.000 0.454 385 G N -0.234 108.434 108.800 -0.220 0.000 2.425 385 G HA2 0.544 4.497 3.960 -0.013 0.000 0.302 385 G HA3 0.544 4.497 3.960 -0.013 0.000 0.302 385 G C -0.674 174.391 174.900 0.275 0.000 1.159 385 G CA -0.470 44.547 45.100 -0.138 0.000 0.865 385 G HN 0.185 nan 8.290 nan 0.000 0.515 386 F N -0.220 119.846 119.950 0.193 0.000 2.711 386 F HA 0.769 5.289 4.527 -0.013 0.000 0.313 386 F C -0.806 175.099 175.800 0.175 0.000 1.141 386 F CA -1.729 56.364 58.000 0.154 0.000 0.941 386 F CB 1.438 40.569 39.000 0.219 0.000 1.349 386 F HN 0.620 nan 8.300 nan 0.000 0.464 387 I N 0.296 120.981 120.570 0.192 0.000 2.785 387 I HA 0.984 5.146 4.170 -0.013 0.000 0.302 387 I C -1.238 174.940 176.117 0.102 0.000 1.069 387 I CA -1.316 60.023 61.300 0.064 0.000 1.045 387 I CB 2.095 40.135 38.000 0.067 0.000 1.236 387 I HN 0.988 nan 8.210 nan 0.000 0.429 388 A N 6.207 129.044 122.820 0.028 0.000 2.343 388 A HA 0.845 5.157 4.320 -0.013 0.000 0.308 388 A C -1.065 176.512 177.584 -0.012 0.000 1.092 388 A CA -0.579 51.489 52.037 0.051 0.000 0.751 388 A CB 1.274 20.363 19.000 0.148 0.000 1.203 388 A HN 0.733 nan 8.150 nan 0.000 0.452 389 L N 3.017 124.195 121.223 -0.075 0.000 2.356 389 L HA 0.543 4.875 4.340 -0.013 0.000 0.277 389 L C -0.509 176.457 176.870 0.159 0.000 0.996 389 L CA -0.652 54.142 54.840 -0.076 0.000 0.822 389 L CB 1.890 43.633 42.059 -0.526 0.000 1.256 389 L HN 0.662 nan 8.230 nan 0.000 0.413 390 N N 1.404 120.337 118.700 0.389 0.000 2.225 390 N HA 0.481 5.214 4.740 -0.013 0.000 0.298 390 N C -0.569 175.265 175.510 0.540 0.000 1.076 390 N CA -0.428 52.947 53.050 0.543 0.000 0.792 390 N CB 2.952 41.719 38.487 0.467 0.000 1.498 390 N HN 0.743 nan 8.380 nan 0.000 0.474 391 G N 0.783 109.888 108.800 0.509 0.000 2.400 391 G HA2 0.502 4.455 3.960 -0.013 0.000 0.301 391 G HA3 0.502 4.455 3.960 -0.013 0.000 0.301 391 G C -0.327 174.917 174.900 0.573 0.000 1.154 391 G CA -0.083 45.194 45.100 0.295 0.000 0.852 391 G HN 0.282 nan 8.290 nan 0.000 0.511 392 F N 0.673 120.686 119.950 0.105 0.000 2.589 392 F HA 0.742 5.262 4.527 -0.011 0.000 0.207 392 F C 1.534 177.391 175.800 0.095 0.000 1.028 392 F CA -0.056 58.033 58.000 0.150 0.000 1.009 392 F CB -0.439 38.629 39.000 0.114 0.000 2.173 392 F HN 0.959 nan 8.300 nan 0.000 0.637 393 G N -0.502 108.472 108.800 0.290 0.000 2.632 393 G HA2 0.344 4.297 3.960 -0.013 0.000 0.224 393 G HA3 0.344 4.297 3.960 -0.013 0.000 0.224 393 G C 0.450 175.398 174.900 0.081 0.000 1.341 393 G CA -0.071 45.115 45.100 0.143 0.000 0.880 393 G HN 1.778 nan 8.290 nan 0.000 0.566 394 G N -1.188 107.638 108.800 0.043 0.000 2.634 394 G HA2 -0.139 3.814 3.960 -0.013 0.000 0.309 394 G HA3 -0.139 3.814 3.960 -0.013 0.000 0.309 394 G C 1.239 176.124 174.900 -0.025 0.000 1.265 394 G CA 2.075 47.175 45.100 -0.000 0.000 0.998 394 G HN 2.156 nan 8.290 nan 0.000 0.551 395 Q N -0.494 119.261 119.800 -0.074 0.000 2.291 395 Q HA 0.086 4.418 4.340 -0.013 0.000 0.206 395 Q C 2.731 178.693 176.000 -0.063 0.000 0.976 395 Q CA 2.307 58.055 55.803 -0.091 0.000 0.875 395 Q CB -0.224 28.428 28.738 -0.144 0.000 0.927 395 Q HN 0.561 nan 8.270 nan 0.000 0.450 396 M N -0.736 118.836 119.600 -0.047 0.000 2.279 396 M HA -0.046 4.426 4.480 -0.013 0.000 0.264 396 M C 1.590 177.935 176.300 0.075 0.000 1.062 396 M CA 1.111 56.405 55.300 -0.010 0.000 1.099 396 M CB -0.513 32.047 32.600 -0.066 0.000 1.394 396 M HN 0.092 nan 8.290 nan 0.000 0.426 397 S N -0.206 115.534 115.700 0.067 0.000 2.558 397 S HA 0.065 4.527 4.470 -0.013 0.000 0.217 397 S C 1.526 176.151 174.600 0.040 0.000 0.975 397 S CA 0.374 58.620 58.200 0.077 0.000 0.912 397 S CB 0.167 63.411 63.200 0.074 0.000 0.776 397 S HN 0.469 nan 8.310 nan 0.000 0.526 398 K N 0.530 120.934 120.400 0.005 0.000 2.353 398 K HA 0.298 4.610 4.320 -0.013 0.000 0.195 398 K C -0.157 176.415 176.600 -0.047 0.000 1.031 398 K CA 0.203 56.477 56.287 -0.022 0.000 1.079 398 K CB 0.459 32.932 32.500 -0.045 0.000 0.857 398 K HN 0.299 nan 8.250 nan 0.000 0.535 399 I N 2.257 122.806 120.570 -0.036 0.000 2.353 399 I HA 0.014 4.176 4.170 -0.013 0.000 0.293 399 I C 0.593 176.741 176.117 0.052 0.000 0.992 399 I CA -0.610 60.652 61.300 -0.063 0.000 1.268 399 I CB 1.529 39.489 38.000 -0.066 0.000 1.387 399 I HN 0.039 nan 8.210 nan 0.000 0.478 400 S N 3.324 119.071 115.700 0.079 0.000 2.579 400 S HA 0.013 4.476 4.470 -0.013 0.000 0.275 400 S C 1.300 176.027 174.600 0.211 0.000 1.345 400 S CA -0.154 58.132 58.200 0.143 0.000 1.031 400 S CB 1.242 64.535 63.200 0.155 0.000 0.892 400 S HN 0.787 nan 8.310 nan 0.000 0.529 401 S N 0.369 116.174 115.700 0.176 0.000 2.442 401 S HA -0.148 4.314 4.470 -0.013 0.000 0.236 401 S C 0.914 175.656 174.600 0.237 0.000 1.007 401 S CA 0.955 59.261 58.200 0.178 0.000 0.965 401 S CB -0.617 62.656 63.200 0.122 0.000 0.773 401 S HN 0.932 nan 8.310 nan 0.000 0.504 402 D N -0.536 120.026 120.400 0.271 0.000 2.440 402 D HA 0.089 4.722 4.640 -0.013 0.000 0.216 402 D C 1.016 177.603 176.300 0.479 0.000 1.150 402 D CA -0.652 53.569 54.000 0.368 0.000 0.832 402 D CB -0.759 40.173 40.800 0.221 0.000 0.992 402 D HN 0.336 nan 8.370 nan 0.000 0.502 403 F N 2.863 122.975 119.950 0.269 0.000 2.095 403 F HA -0.079 4.440 4.527 -0.013 0.000 0.298 403 F C 0.818 176.826 175.800 0.348 0.000 1.104 403 F CA 1.797 59.947 58.000 0.250 0.000 1.232 403 F CB -0.217 38.871 39.000 0.147 0.000 0.987 403 F HN 0.054 nan 8.300 nan 0.000 0.475 404 T N -4.455 110.192 114.554 0.155 0.000 2.831 404 T HA 0.406 4.749 4.350 -0.013 0.000 0.287 404 T C -2.140 172.431 174.700 -0.214 0.000 1.070 404 T CA -1.633 60.306 62.100 -0.268 0.000 1.010 404 T CB 1.371 70.063 68.868 -0.294 0.000 1.264 404 T HN -0.329 nan 8.240 nan 0.000 0.532 405 P HA 0.093 nan 4.420 nan 0.000 0.220 405 P C 0.157 177.547 177.300 0.149 0.000 1.148 405 P CA 0.320 63.174 63.100 -0.411 0.000 0.803 405 P CB -0.159 31.111 31.700 -0.717 0.000 0.782 406 F N 2.706 122.685 119.950 0.049 0.000 2.533 406 F HA 0.119 4.640 4.527 -0.011 0.000 0.378 406 F C -1.514 174.305 175.800 0.031 0.000 1.070 406 F CA -1.869 56.191 58.000 0.100 0.000 1.172 406 F CB 0.666 39.715 39.000 0.082 0.000 1.085 406 F HN -0.001 nan 8.300 nan 0.000 0.552 407 P HA -0.012 nan 4.420 nan 0.000 0.264 407 P C -0.472 176.613 177.300 -0.359 0.000 1.259 407 P CA 0.422 63.322 63.100 -0.335 0.000 0.841 407 P CB 0.233 31.734 31.700 -0.331 0.000 1.232 408 H N 1.267 120.120 119.070 -0.361 0.000 2.982 408 H HA 0.293 4.841 4.556 -0.013 0.000 0.261 408 H C 1.012 176.528 175.328 0.313 0.000 1.603 408 H CA 0.012 56.012 56.048 -0.081 0.000 1.398 408 H CB 0.486 30.112 29.762 -0.228 0.000 1.693 408 H HN 0.049 nan 8.280 nan 0.000 0.535 409 R N 0.483 121.169 120.500 0.310 0.000 2.495 409 R HA 0.161 4.493 4.340 -0.013 0.000 0.109 409 R C 0.545 176.987 176.300 0.236 0.000 1.362 409 R CA -0.819 55.460 56.100 0.298 0.000 1.165 409 R CB -0.513 29.917 30.300 0.216 0.000 1.003 409 R HN 0.297 nan 8.270 nan 0.000 0.412 410 S N -0.066 115.729 115.700 0.157 0.000 2.558 410 S HA 0.264 4.727 4.470 -0.013 0.000 0.293 410 S C 1.066 175.731 174.600 0.109 0.000 1.292 410 S CA 1.389 59.660 58.200 0.119 0.000 1.063 410 S CB -0.084 63.166 63.200 0.083 0.000 0.831 410 S HN 0.681 nan 8.310 nan 0.000 0.499 411 G N 3.339 112.193 108.800 0.090 0.000 2.258 411 G HA2 -0.225 3.728 3.960 -0.013 0.000 0.233 411 G HA3 -0.225 3.728 3.960 -0.013 0.000 0.233 411 G C 0.208 175.136 174.900 0.047 0.000 1.006 411 G CA 0.210 45.347 45.100 0.062 0.000 0.620 411 G HN 0.940 nan 8.290 nan 0.000 0.511 412 T N 1.303 115.906 114.554 0.082 0.000 2.794 412 T HA 0.549 4.891 4.350 -0.013 0.000 0.296 412 T C 1.384 176.063 174.700 -0.035 0.000 0.949 412 T CA 0.203 62.302 62.100 -0.001 0.000 1.101 412 T CB 1.783 70.686 68.868 0.060 0.000 0.905 412 T HN 0.411 nan 8.240 nan 0.000 0.516 413 R N 1.912 122.329 120.500 -0.139 0.000 2.072 413 R HA 0.363 4.696 4.340 -0.013 0.000 0.214 413 R C 0.201 176.387 176.300 -0.190 0.000 1.168 413 R CA 0.445 56.474 56.100 -0.117 0.000 1.020 413 R CB 0.166 30.396 30.300 -0.117 0.000 0.914 413 R HN 0.437 nan 8.270 nan 0.000 0.449 414 L N 0.337 121.389 121.223 -0.285 0.000 2.350 414 L HA 0.528 4.860 4.340 -0.013 0.000 0.260 414 L C -0.916 175.697 176.870 -0.429 0.000 1.015 414 L CA -0.875 53.824 54.840 -0.235 0.000 0.821 414 L CB 2.355 44.407 42.059 -0.013 0.000 1.370 414 L HN 0.015 nan 8.230 nan 0.000 0.416 415 M N 2.081 121.490 119.600 -0.317 0.000 2.294 415 M HA 0.623 5.095 4.480 -0.013 0.000 0.335 415 M C -1.727 174.527 176.300 -0.077 0.000 1.079 415 M CA -0.563 54.576 55.300 -0.267 0.000 0.982 415 M CB 1.737 34.169 32.600 -0.280 0.000 1.651 415 M HN 0.328 nan 8.290 nan 0.000 0.437 416 V N 4.458 124.303 119.914 -0.115 0.000 2.409 416 V HA 0.415 4.528 4.120 -0.013 0.000 0.290 416 V C -0.670 175.185 176.094 -0.398 0.000 1.017 416 V CA -0.680 61.503 62.300 -0.195 0.000 0.841 416 V CB 1.546 33.257 31.823 -0.187 0.000 1.003 416 V HN 0.853 nan 8.190 nan 0.000 0.426 417 E N 3.807 123.817 120.200 -0.317 0.000 2.179 417 E HA 0.574 4.917 4.350 -0.013 0.000 0.275 417 E C -1.798 174.545 176.600 -0.427 0.000 0.945 417 E CA -0.629 55.613 56.400 -0.263 0.000 0.792 417 E CB 1.479 31.211 29.700 0.053 0.000 1.125 417 E HN 0.640 nan 8.360 nan 0.000 0.397 418 Y N 3.393 123.739 120.300 0.076 0.000 2.341 418 Y HA 0.478 5.021 4.550 -0.012 0.000 0.338 418 Y C -0.437 175.435 175.900 -0.047 0.000 0.965 418 Y CA -0.932 57.190 58.100 0.036 0.000 1.108 418 Y CB 0.985 39.504 38.460 0.097 0.000 1.180 418 Y HN 0.331 nan 8.280 nan 0.000 0.458 419 I N 3.238 123.757 120.570 -0.086 0.000 2.608 419 I HA 0.570 4.732 4.170 -0.013 0.000 0.295 419 I C -0.997 175.110 176.117 -0.017 0.000 1.049 419 I CA -0.920 60.240 61.300 -0.233 0.000 1.063 419 I CB 2.216 39.671 38.000 -0.908 0.000 1.248 419 I HN 0.414 nan 8.210 nan 0.000 0.424 420 V N 4.915 124.938 119.914 0.183 0.000 2.588 420 V HA 0.953 5.066 4.120 -0.013 0.000 0.304 420 V C -0.875 175.390 176.094 0.285 0.000 1.042 420 V CA -0.186 62.246 62.300 0.220 0.000 0.877 420 V CB 1.575 33.594 31.823 0.326 0.000 0.996 420 V HN 0.938 nan 8.190 nan 0.000 0.425 421 A N 5.949 128.883 122.820 0.190 0.000 2.515 421 A HA 1.019 5.331 4.320 -0.013 0.000 0.298 421 A C -1.546 176.086 177.584 0.080 0.000 1.059 421 A CA -0.487 51.632 52.037 0.136 0.000 0.698 421 A CB 1.551 20.651 19.000 0.167 0.000 1.289 421 A HN 1.691 nan 8.150 nan 0.000 0.404 422 W N 1.466 122.683 121.300 -0.139 0.000 3.137 422 W HA 0.661 5.314 4.660 -0.011 0.000 0.324 422 W C -0.681 175.827 176.519 -0.017 0.000 1.253 422 W CA -0.697 56.559 57.345 -0.149 0.000 1.183 422 W CB 0.517 29.865 29.460 -0.186 0.000 1.424 422 W HN 0.854 nan 8.180 nan 0.000 0.566 423 N N 0.160 118.964 118.700 0.174 0.000 2.478 423 N HA 0.248 4.981 4.740 -0.013 0.000 0.275 423 N C 0.603 176.233 175.510 0.200 0.000 1.221 423 N CA -0.434 52.667 53.050 0.085 0.000 0.979 423 N CB 0.683 39.200 38.487 0.049 0.000 1.202 423 N HN 0.764 nan 8.380 nan 0.000 0.564 424 Q N -0.734 119.132 119.800 0.112 0.000 2.135 424 Q HA -0.166 4.167 4.340 -0.013 0.000 0.204 424 Q C 1.470 177.557 176.000 0.146 0.000 0.981 424 Q CA 1.994 57.876 55.803 0.131 0.000 0.856 424 Q CB -0.240 28.536 28.738 0.064 0.000 0.902 424 Q HN 0.847 nan 8.270 nan 0.000 0.425 425 S N 0.054 115.825 115.700 0.119 0.000 2.507 425 S HA -0.112 4.351 4.470 -0.013 0.000 0.235 425 S C 1.085 175.759 174.600 0.124 0.000 0.988 425 S CA 0.848 59.107 58.200 0.097 0.000 0.944 425 S CB 0.033 63.275 63.200 0.069 0.000 0.762 425 S HN 0.347 nan 8.310 nan 0.000 0.526 426 E N 0.382 120.708 120.200 0.209 0.000 2.501 426 E HA 0.168 4.511 4.350 -0.013 0.000 0.200 426 E C 1.506 178.226 176.600 0.199 0.000 1.016 426 E CA -0.225 56.318 56.400 0.237 0.000 0.921 426 E CB 0.075 30.014 29.700 0.397 0.000 1.034 426 E HN 0.610 nan 8.360 nan 0.000 0.468 427 Q N 1.097 121.021 119.800 0.206 0.000 2.181 427 Q HA -0.232 4.101 4.340 -0.013 0.000 0.205 427 Q C 1.918 177.901 176.000 -0.028 0.000 0.980 427 Q CA 1.711 57.609 55.803 0.159 0.000 0.862 427 Q CB -0.259 28.590 28.738 0.184 0.000 0.905 427 Q HN 0.230 nan 8.270 nan 0.000 0.429 428 K N 0.660 121.032 120.400 -0.047 0.000 2.280 428 K HA -0.135 4.177 4.320 -0.013 0.000 0.202 428 K C 1.287 177.751 176.600 -0.228 0.000 1.047 428 K CA 1.318 57.542 56.287 -0.105 0.000 0.942 428 K CB 0.019 32.474 32.500 -0.076 0.000 0.739 428 K HN -0.018 nan 8.250 nan 0.000 0.457 429 K N 0.932 121.115 120.400 -0.362 0.000 2.404 429 K HA 0.046 4.359 4.320 -0.013 0.000 0.194 429 K C 1.551 177.595 176.600 -0.927 0.000 1.023 429 K CA 0.053 55.912 56.287 -0.714 0.000 1.094 429 K CB 0.238 32.108 32.500 -1.049 0.000 0.841 429 K HN 0.206 nan 8.250 nan 0.000 0.523 430 K N 1.153 121.176 120.400 -0.628 0.000 2.034 430 K HA -0.198 4.114 4.320 -0.013 0.000 0.214 430 K C 1.546 177.896 176.600 -0.416 0.000 1.051 430 K CA 2.040 57.936 56.287 -0.652 0.000 0.931 430 K CB -0.103 32.182 32.500 -0.359 0.000 0.715 430 K HN -0.024 nan 8.250 nan 0.000 0.446 431 T N 0.904 115.290 114.554 -0.280 0.000 2.720 431 T HA -0.188 4.154 4.350 -0.013 0.000 0.268 431 T C 1.683 176.283 174.700 -0.166 0.000 1.037 431 T CA 1.728 63.728 62.100 -0.167 0.000 1.144 431 T CB -0.230 68.565 68.868 -0.122 0.000 0.864 431 T HN 0.466 nan 8.240 nan 0.000 0.444 432 E N -0.055 119.976 120.200 -0.282 0.000 2.077 432 E HA -0.146 4.196 4.350 -0.013 0.000 0.193 432 E C 1.813 178.338 176.600 -0.124 0.000 0.989 432 E CA 1.075 57.328 56.400 -0.245 0.000 0.800 432 E CB -0.165 29.304 29.700 -0.385 0.000 0.746 432 E HN 0.439 nan 8.360 nan 0.000 0.452 433 F N 1.056 120.914 119.950 -0.154 0.000 2.095 433 F HA -0.169 4.351 4.527 -0.012 0.000 0.298 433 F C 2.284 178.134 175.800 0.083 0.000 1.104 433 F CA 0.958 58.906 58.000 -0.087 0.000 1.232 433 F CB -0.713 38.086 39.000 -0.334 0.000 0.987 433 F HN 0.074 nan 8.300 nan 0.000 0.475 434 L N -0.537 120.786 121.223 0.167 0.000 2.093 434 L HA -0.202 4.131 4.340 -0.013 0.000 0.208 434 L C 2.146 179.101 176.870 0.142 0.000 1.085 434 L CA 1.641 56.577 54.840 0.160 0.000 0.755 434 L CB -0.724 41.383 42.059 0.081 0.000 0.904 434 L HN 0.104 nan 8.230 nan 0.000 0.435 435 D N -0.432 120.033 120.400 0.108 0.000 2.117 435 D HA -0.272 4.361 4.640 -0.013 0.000 0.197 435 D C 1.983 178.365 176.300 0.136 0.000 0.987 435 D CA 1.202 55.254 54.000 0.087 0.000 0.829 435 D CB -0.141 40.690 40.800 0.051 0.000 0.961 435 D HN 0.318 nan 8.370 nan 0.000 0.460 436 W N 0.447 121.769 121.300 0.037 0.000 2.335 436 W HA -0.185 4.467 4.660 -0.013 0.000 0.311 436 W C 1.974 178.530 176.519 0.061 0.000 1.213 436 W CA 1.318 58.697 57.345 0.055 0.000 1.274 436 W CB -0.625 28.894 29.460 0.098 0.000 1.148 436 W HN 0.142 nan 8.180 nan 0.000 0.498 437 L N 1.374 122.727 121.223 0.217 0.000 2.046 437 L HA -0.164 4.169 4.340 -0.013 0.000 0.208 437 L C 2.424 179.212 176.870 -0.136 0.000 1.077 437 L CA 2.688 57.511 54.840 -0.028 0.000 0.747 437 L CB -1.339 40.858 42.059 0.230 0.000 0.896 437 L HN 0.271 nan 8.230 nan 0.000 0.432 438 E N -0.527 119.650 120.200 -0.039 0.000 2.085 438 E HA -0.271 4.071 4.350 -0.013 0.000 0.194 438 E C 2.092 178.656 176.600 -0.060 0.000 0.994 438 E CA 1.461 57.845 56.400 -0.028 0.000 0.801 438 E CB -0.024 29.678 29.700 0.004 0.000 0.743 438 E HN 0.524 nan 8.360 nan 0.000 0.453 439 K N -0.046 120.278 120.400 -0.127 0.000 2.097 439 K HA -0.079 4.233 4.320 -0.013 0.000 0.205 439 K C 2.159 178.633 176.600 -0.209 0.000 1.050 439 K CA 1.026 57.228 56.287 -0.142 0.000 0.938 439 K CB 0.083 32.500 32.500 -0.138 0.000 0.718 439 K HN 0.054 nan 8.250 nan 0.000 0.442 440 V N 0.607 120.262 119.914 -0.431 0.000 2.295 440 V HA -0.270 3.843 4.120 -0.013 0.000 0.246 440 V C 1.996 177.904 176.094 -0.311 0.000 1.049 440 V CA 1.661 63.684 62.300 -0.462 0.000 1.024 440 V CB -0.517 30.811 31.823 -0.824 0.000 0.648 440 V HN 0.248 nan 8.190 nan 0.000 0.447 441 Y N 1.047 121.075 120.300 -0.453 0.000 2.181 441 Y HA -0.249 4.293 4.550 -0.013 0.000 0.288 441 Y C 2.581 178.358 175.900 -0.206 0.000 1.146 441 Y CA 2.168 60.043 58.100 -0.375 0.000 1.164 441 Y CB -0.181 38.142 38.460 -0.230 0.000 0.982 441 Y HN 0.374 nan 8.280 nan 0.000 0.515 442 E N -0.386 119.783 120.200 -0.051 0.000 2.072 442 E HA -0.243 4.099 4.350 -0.013 0.000 0.191 442 E C 2.030 178.567 176.600 -0.104 0.000 0.985 442 E CA 1.419 57.772 56.400 -0.078 0.000 0.801 442 E CB -0.872 28.814 29.700 -0.024 0.000 0.750 442 E HN 0.431 nan 8.360 nan 0.000 0.452 443 F N 0.356 120.198 119.950 -0.181 0.000 2.161 443 F HA -0.142 4.377 4.527 -0.013 0.000 0.300 443 F C 1.798 177.531 175.800 -0.112 0.000 1.089 443 F CA 1.424 59.350 58.000 -0.124 0.000 1.282 443 F CB -0.104 38.843 39.000 -0.089 0.000 1.010 443 F HN 0.077 nan 8.300 nan 0.000 0.485 444 M N 0.260 119.660 119.600 -0.332 0.000 2.562 444 M HA -0.067 4.405 4.480 -0.013 0.000 0.257 444 M C 2.080 178.123 176.300 -0.428 0.000 1.099 444 M CA 0.798 55.901 55.300 -0.327 0.000 1.099 444 M CB -1.060 31.437 32.600 -0.172 0.000 1.427 444 M HN 0.234 nan 8.290 nan 0.000 0.489 445 K N 1.258 121.373 120.400 -0.474 0.000 2.077 445 K HA -0.193 4.119 4.320 -0.013 0.000 0.213 445 K C -1.022 175.302 176.600 -0.460 0.000 1.051 445 K CA 1.824 57.856 56.287 -0.425 0.000 0.929 445 K CB -0.792 31.509 32.500 -0.331 0.000 0.715 445 K HN 0.162 nan 8.250 nan 0.000 0.451 446 P HA -0.062 nan 4.420 nan 0.000 0.229 446 P C 0.393 177.315 177.300 -0.631 0.000 1.160 446 P CA 0.982 63.657 63.100 -0.708 0.000 0.777 446 P CB 0.084 31.217 31.700 -0.945 0.000 0.814 447 F N -1.374 118.425 119.950 -0.252 0.000 2.714 447 F HA 0.084 4.604 4.527 -0.013 0.000 0.294 447 F C 1.540 177.231 175.800 -0.182 0.000 1.120 447 F CA -0.244 57.625 58.000 -0.217 0.000 1.398 447 F CB -0.945 37.892 39.000 -0.272 0.000 1.120 447 F HN -0.230 nan 8.300 nan 0.000 0.589 448 V N -2.038 117.839 119.914 -0.061 0.000 3.406 448 V HA 0.612 4.724 4.120 -0.013 0.000 0.305 448 V C 0.597 176.631 176.094 -0.099 0.000 1.136 448 V CA -1.156 61.098 62.300 -0.077 0.000 1.011 448 V CB 0.705 32.471 31.823 -0.094 0.000 1.221 448 V HN 0.116 nan 8.190 nan 0.000 0.454 449 S N 0.463 116.102 115.700 -0.101 0.000 2.563 449 S HA 0.338 4.801 4.470 -0.013 0.000 0.284 449 S C -0.356 174.189 174.600 -0.091 0.000 1.331 449 S CA -0.221 57.923 58.200 -0.092 0.000 1.047 449 S CB -0.287 62.851 63.200 -0.104 0.000 0.859 449 S HN 0.834 nan 8.310 nan 0.000 0.514 450 K N 1.017 121.372 120.400 -0.074 0.000 2.477 450 K HA 0.448 4.761 4.320 -0.013 0.000 0.255 450 K C -0.883 175.686 176.600 -0.052 0.000 0.952 450 K CA -1.139 55.104 56.287 -0.073 0.000 0.826 450 K CB 1.106 33.555 32.500 -0.084 0.000 1.331 450 K HN 0.619 nan 8.250 nan 0.000 0.437 451 N N 1.285 119.955 118.700 -0.050 0.000 2.708 451 N HA -0.105 4.628 4.740 -0.013 0.000 0.255 451 N C -2.462 173.031 175.510 -0.029 0.000 1.046 451 N CA 0.508 53.535 53.050 -0.040 0.000 0.715 451 N CB -1.378 37.087 38.487 -0.036 0.000 0.895 451 N HN 0.580 nan 8.380 nan 0.000 0.545 452 P HA 0.311 nan 4.420 nan 0.000 0.285 452 P C -0.132 177.144 177.300 -0.040 0.000 1.285 452 P CA -0.698 62.377 63.100 -0.041 0.000 0.854 452 P CB 1.285 32.955 31.700 -0.051 0.000 1.180 453 R N 0.948 121.424 120.500 -0.040 0.000 2.351 453 R HA 0.250 4.582 4.340 -0.013 0.000 0.318 453 R C 0.057 176.347 176.300 -0.015 0.000 1.055 453 R CA -0.220 55.858 56.100 -0.037 0.000 0.968 453 R CB -0.510 29.774 30.300 -0.026 0.000 0.974 453 R HN 0.403 nan 8.270 nan 0.000 0.439 454 L N 3.238 124.435 121.223 -0.043 0.000 2.453 454 L HA 0.475 4.807 4.340 -0.013 0.000 0.261 454 L C 1.057 177.924 176.870 -0.004 0.000 1.179 454 L CA -0.149 54.654 54.840 -0.063 0.000 0.813 454 L CB 1.200 43.116 42.059 -0.237 0.000 1.110 454 L HN 0.824 nan 8.230 nan 0.000 0.466 455 G N -0.350 108.500 108.800 0.083 0.000 2.827 455 G HA2 0.506 4.458 3.960 -0.013 0.000 0.296 455 G HA3 0.506 4.458 3.960 -0.013 0.000 0.296 455 G C -2.382 172.785 174.900 0.445 0.000 1.362 455 G CA -0.210 45.062 45.100 0.286 0.000 0.809 455 G HN 0.335 nan 8.290 nan 0.000 0.522 456 Y N 0.108 120.599 120.300 0.319 0.000 2.361 456 Y HA 0.486 5.028 4.550 -0.013 0.000 0.328 456 Y C 0.567 176.396 175.900 -0.119 0.000 1.044 456 Y CA -1.255 56.946 58.100 0.169 0.000 1.085 456 Y CB 1.721 40.250 38.460 0.114 0.000 1.194 456 Y HN 0.485 nan 8.280 nan 0.000 0.438 457 V N 5.063 124.739 119.914 -0.397 0.000 2.594 457 V HA -0.201 3.912 4.120 -0.013 0.000 0.253 457 V C 1.423 177.157 176.094 -0.600 0.000 1.069 457 V CA 2.425 64.210 62.300 -0.859 0.000 1.082 457 V CB -0.249 31.309 31.823 -0.442 0.000 0.680 457 V HN 0.844 nan 8.190 nan 0.000 0.469 458 N N -0.491 117.709 118.700 -0.833 0.000 2.453 458 N HA -0.068 4.664 4.740 -0.013 0.000 0.183 458 N C 0.963 176.202 175.510 -0.452 0.000 1.041 458 N CA 0.911 53.549 53.050 -0.687 0.000 0.900 458 N CB -0.345 37.679 38.487 -0.770 0.000 0.961 458 N HN 0.672 nan 8.380 nan 0.000 0.443 459 H N -0.147 118.598 119.070 -0.541 0.000 2.540 459 H HA 0.140 4.688 4.556 -0.013 0.000 0.264 459 H C -0.022 175.346 175.328 0.067 0.000 1.427 459 H CA -0.792 55.261 56.048 0.009 0.000 1.103 459 H CB 0.066 29.982 29.762 0.255 0.000 1.572 459 H HN 0.070 nan 8.280 nan 0.000 0.511 460 I N 2.211 122.771 120.570 -0.017 0.000 2.826 460 I HA -0.162 4.000 4.170 -0.013 0.000 0.295 460 I C 0.115 176.328 176.117 0.160 0.000 1.213 460 I CA 0.866 62.170 61.300 0.006 0.000 1.436 460 I CB 0.253 38.184 38.000 -0.115 0.000 1.348 460 I HN 0.323 nan 8.210 nan 0.000 0.570 461 D N 6.974 127.498 120.400 0.207 0.000 2.476 461 D HA 0.195 4.828 4.640 -0.013 0.000 0.251 461 D C 0.314 176.651 176.300 0.062 0.000 1.291 461 D CA -0.362 53.726 54.000 0.148 0.000 0.939 461 D CB 1.033 41.933 40.800 0.166 0.000 1.221 461 D HN 0.540 nan 8.370 nan 0.000 0.567 462 L N 2.207 123.432 121.223 0.003 0.000 2.610 462 L HA 0.015 4.347 4.340 -0.013 0.000 0.232 462 L C 1.122 177.960 176.870 -0.054 0.000 1.149 462 L CA 0.228 55.021 54.840 -0.077 0.000 0.872 462 L CB 0.101 42.115 42.059 -0.075 0.000 0.992 462 L HN 0.285 nan 8.230 nan 0.000 0.447 463 D N 0.361 120.755 120.400 -0.010 0.000 2.218 463 D HA -0.136 4.496 4.640 -0.013 0.000 0.204 463 D C 2.021 178.336 176.300 0.024 0.000 0.976 463 D CA 1.039 55.039 54.000 0.001 0.000 0.853 463 D CB 0.070 40.860 40.800 -0.016 0.000 0.939 463 D HN 0.201 nan 8.370 nan 0.000 0.481 464 L N -0.454 120.791 121.223 0.036 0.000 2.362 464 L HA 0.178 4.510 4.340 -0.013 0.000 0.219 464 L C 1.501 178.492 176.870 0.202 0.000 1.134 464 L CA 0.777 55.693 54.840 0.126 0.000 0.807 464 L CB -0.929 41.229 42.059 0.165 0.000 0.927 464 L HN 0.106 nan 8.230 nan 0.000 0.447 465 G N -2.283 106.507 108.800 -0.017 0.000 2.353 465 G HA2 0.405 4.358 3.960 -0.013 0.000 0.615 465 G HA3 0.405 4.358 3.960 -0.013 0.000 0.615 465 G C -0.530 174.001 174.900 -0.615 0.000 1.280 465 G CA -0.593 44.477 45.100 -0.050 0.000 1.000 465 G HN 0.468 nan 8.290 nan 0.000 0.516 466 G N -1.246 107.295 108.800 -0.431 0.000 2.667 466 G HA2 0.628 4.581 3.960 -0.013 0.000 0.294 466 G HA3 0.628 4.581 3.960 -0.013 0.000 0.294 466 G C -1.175 173.639 174.900 -0.144 0.000 1.467 466 G CA -0.654 44.146 45.100 -0.500 0.000 0.852 466 G HN 0.908 nan 8.290 nan 0.000 0.521 467 I N 1.734 122.198 120.570 -0.177 0.000 2.342 467 I HA 0.248 4.411 4.170 -0.013 0.000 0.291 467 I C -0.511 175.330 176.117 -0.460 0.000 1.010 467 I CA -0.641 60.431 61.300 -0.381 0.000 1.308 467 I CB 1.544 39.013 38.000 -0.885 0.000 1.400 467 I HN 0.464 nan 8.210 nan 0.000 0.488 468 D N 5.898 126.104 120.400 -0.323 0.000 2.411 468 D HA 0.076 4.709 4.640 -0.013 0.000 0.225 468 D C 0.622 176.803 176.300 -0.198 0.000 1.156 468 D CA -0.284 53.602 54.000 -0.190 0.000 0.874 468 D CB 0.384 41.135 40.800 -0.081 0.000 1.034 468 D HN 0.372 nan 8.370 nan 0.000 0.502 469 W N 2.212 123.524 121.300 0.020 0.000 2.721 469 W HA 0.117 4.769 4.660 -0.013 0.000 0.245 469 W C 2.154 178.678 176.519 0.007 0.000 1.276 469 W CA 0.085 57.439 57.345 0.014 0.000 1.342 469 W CB 0.471 29.933 29.460 0.003 0.000 1.135 469 W HN 0.578 nan 8.180 nan 0.000 0.654 470 G N -0.571 108.325 108.800 0.160 0.000 3.042 470 G HA2 -0.095 3.858 3.960 -0.013 0.000 0.212 470 G HA3 -0.095 3.858 3.960 -0.013 0.000 0.212 470 G C 0.232 175.165 174.900 0.054 0.000 1.166 470 G CA -0.249 44.910 45.100 0.099 0.000 0.767 470 G HN -0.031 nan 8.290 nan 0.000 0.546 471 N N 0.742 119.461 118.700 0.031 0.000 2.501 471 N HA 0.213 4.945 4.740 -0.013 0.000 0.245 471 N C 1.004 176.520 175.510 0.010 0.000 0.974 471 N CA -0.292 52.762 53.050 0.006 0.000 0.941 471 N CB 1.251 39.725 38.487 -0.022 0.000 1.122 471 N HN 0.007 nan 8.380 nan 0.000 0.507 472 K N 1.059 121.470 120.400 0.018 0.000 2.057 472 K HA -0.121 4.192 4.320 -0.013 0.000 0.207 472 K C 1.518 178.126 176.600 0.015 0.000 1.049 472 K CA 1.371 57.672 56.287 0.024 0.000 0.931 472 K CB 0.019 32.530 32.500 0.017 0.000 0.714 472 K HN 0.476 nan 8.250 nan 0.000 0.440 473 T N 0.390 114.947 114.554 0.004 0.000 2.821 473 T HA -0.079 4.263 4.350 -0.013 0.000 0.267 473 T C 1.840 176.535 174.700 -0.008 0.000 1.046 473 T CA 0.899 63.000 62.100 0.001 0.000 1.139 473 T CB -0.039 68.829 68.868 -0.001 0.000 0.871 473 T HN -0.061 nan 8.240 nan 0.000 0.454 474 V N 1.040 120.939 119.914 -0.024 0.000 2.307 474 V HA -0.090 4.023 4.120 -0.013 0.000 0.245 474 V C 2.740 178.796 176.094 -0.063 0.000 1.045 474 V CA 1.508 63.776 62.300 -0.054 0.000 1.024 474 V CB -0.552 31.217 31.823 -0.089 0.000 0.651 474 V HN 0.361 nan 8.190 nan 0.000 0.449 475 V N 0.598 120.489 119.914 -0.040 0.000 2.407 475 V HA -0.245 3.868 4.120 -0.013 0.000 0.248 475 V C 2.355 178.488 176.094 0.065 0.000 1.055 475 V CA 1.990 64.305 62.300 0.026 0.000 1.049 475 V CB -0.914 30.994 31.823 0.141 0.000 0.662 475 V HN 0.555 nan 8.190 nan 0.000 0.455 476 N N 0.737 119.464 118.700 0.045 0.000 2.137 476 N HA -0.160 4.573 4.740 -0.013 0.000 0.190 476 N C 1.467 177.001 175.510 0.041 0.000 1.017 476 N CA 1.490 54.568 53.050 0.046 0.000 0.859 476 N CB -0.432 38.074 38.487 0.032 0.000 1.002 476 N HN 0.462 nan 8.380 nan 0.000 0.428 477 N N 0.034 118.745 118.700 0.019 0.000 2.321 477 N HA 0.261 4.993 4.740 -0.013 0.000 0.242 477 N C 0.691 176.201 175.510 -0.001 0.000 1.141 477 N CA -0.102 52.953 53.050 0.009 0.000 0.864 477 N CB 0.123 38.606 38.487 -0.006 0.000 1.100 477 N HN 0.082 nan 8.380 nan 0.000 0.510 478 A N 0.070 122.902 122.820 0.020 0.000 1.933 478 A HA -0.067 4.245 4.320 -0.013 0.000 0.218 478 A C 2.038 179.651 177.584 0.048 0.000 1.175 478 A CA 0.892 52.935 52.037 0.009 0.000 0.628 478 A CB -0.428 18.615 19.000 0.071 0.000 0.814 478 A HN 0.423 nan 8.150 nan 0.000 0.444 479 I N -0.799 119.820 120.570 0.082 0.000 2.179 479 I HA -0.247 3.915 4.170 -0.013 0.000 0.242 479 I C 2.624 178.763 176.117 0.037 0.000 1.088 479 I CA 1.806 63.173 61.300 0.111 0.000 1.357 479 I CB -0.312 37.757 38.000 0.115 0.000 1.051 479 I HN 0.521 nan 8.210 nan 0.000 0.409 480 E N 1.482 121.675 120.200 -0.011 0.000 2.051 480 E HA -0.217 4.126 4.350 -0.013 0.000 0.192 480 E C 2.362 178.864 176.600 -0.163 0.000 0.991 480 E CA 1.317 57.677 56.400 -0.067 0.000 0.799 480 E CB -0.013 29.660 29.700 -0.045 0.000 0.748 480 E HN 0.439 nan 8.360 nan 0.000 0.449 481 I N 1.276 121.752 120.570 -0.158 0.000 2.208 481 I HA -0.277 3.886 4.170 -0.013 0.000 0.245 481 I C 2.608 178.361 176.117 -0.608 0.000 1.097 481 I CA 1.523 62.676 61.300 -0.243 0.000 1.363 481 I CB -0.327 37.604 38.000 -0.116 0.000 1.051 481 I HN 0.175 nan 8.210 nan 0.000 0.413 482 S N 0.356 115.725 115.700 -0.552 0.000 2.515 482 S HA -0.104 4.359 4.470 -0.013 0.000 0.231 482 S C 2.003 175.922 174.600 -1.134 0.000 0.987 482 S CA 0.296 57.902 58.200 -0.990 0.000 0.936 482 S CB -0.411 62.736 63.200 -0.089 0.000 0.766 482 S HN 0.371 nan 8.310 nan 0.000 0.528 483 R N 1.131 121.200 120.500 -0.718 0.000 2.152 483 R HA -0.035 4.298 4.340 -0.013 0.000 0.232 483 R C 2.488 178.388 176.300 -0.666 0.000 1.117 483 R CA 1.141 56.839 56.100 -0.671 0.000 0.981 483 R CB -0.543 29.552 30.300 -0.341 0.000 0.870 483 R HN 0.525 nan 8.270 nan 0.000 0.451 484 S N 0.173 115.454 115.700 -0.698 0.000 2.359 484 S HA -0.192 4.270 4.470 -0.013 0.000 0.222 484 S C 1.585 175.982 174.600 -0.338 0.000 1.038 484 S CA 1.834 59.777 58.200 -0.430 0.000 1.051 484 S CB -0.279 62.746 63.200 -0.290 0.000 0.944 484 S HN 0.636 nan 8.310 nan 0.000 0.433 485 W N 0.792 121.929 121.300 -0.272 0.000 2.576 485 W HA 0.431 5.083 4.660 -0.013 0.000 0.275 485 W C 2.296 178.449 176.519 -0.611 0.000 1.241 485 W CA 0.354 57.395 57.345 -0.507 0.000 1.328 485 W CB -1.228 27.993 29.460 -0.399 0.000 1.092 485 W HN 0.241 nan 8.180 nan 0.000 0.586 486 G N 1.289 109.743 108.800 -0.578 0.000 2.440 486 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.218 486 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.218 486 G C 1.443 176.131 174.900 -0.353 0.000 1.154 486 G CA 1.294 46.122 45.100 -0.453 0.000 0.767 486 G HN 0.434 nan 8.290 nan 0.000 0.552 487 E N 0.335 120.247 120.200 -0.479 0.000 2.216 487 E HA -0.004 4.338 4.350 -0.013 0.000 0.192 487 E C 2.795 179.338 176.600 -0.095 0.000 0.988 487 E CA 0.578 56.866 56.400 -0.188 0.000 0.834 487 E CB 0.057 29.648 29.700 -0.182 0.000 0.772 487 E HN 0.345 nan 8.360 nan 0.000 0.479 488 S N 0.252 115.838 115.700 -0.190 0.000 2.383 488 S HA -0.119 4.343 4.470 -0.013 0.000 0.227 488 S C 1.533 176.135 174.600 0.004 0.000 1.026 488 S CA 0.935 59.062 58.200 -0.120 0.000 0.981 488 S CB -0.129 62.945 63.200 -0.210 0.000 0.818 488 S HN 0.307 nan 8.310 nan 0.000 0.472 489 Y N -0.499 119.724 120.300 -0.129 0.000 2.286 489 Y HA 0.194 4.737 4.550 -0.012 0.000 0.293 489 Y C 1.316 176.886 175.900 -0.549 0.000 1.124 489 Y CA -0.052 57.790 58.100 -0.430 0.000 1.178 489 Y CB -0.342 37.504 38.460 -1.024 0.000 1.010 489 Y HN 0.257 nan 8.280 nan 0.000 0.536 490 F N -2.667 117.436 119.950 0.256 0.000 2.817 490 F HA 0.308 4.828 4.527 -0.013 0.000 0.333 490 F C 1.044 176.899 175.800 0.092 0.000 1.085 490 F CA -0.880 57.217 58.000 0.163 0.000 1.170 490 F CB -0.318 38.892 39.000 0.350 0.000 1.066 490 F HN -0.203 nan 8.300 nan 0.000 0.564 491 L N -0.111 121.226 121.223 0.190 0.000 5.840 491 L HA -0.487 3.845 4.340 -0.013 0.000 0.053 491 L C 2.093 179.085 176.870 0.202 0.000 2.327 491 L CA 1.688 56.610 54.840 0.137 0.000 1.715 491 L CB -1.400 40.705 42.059 0.076 0.000 2.706 491 L HN 0.281 nan 8.230 nan 0.000 0.957 492 S N -0.670 115.129 115.700 0.167 0.000 2.555 492 S HA -0.015 4.447 4.470 -0.013 0.000 0.230 492 S C 1.126 175.863 174.600 0.229 0.000 0.978 492 S CA 1.052 59.355 58.200 0.171 0.000 0.934 492 S CB -0.369 62.901 63.200 0.116 0.000 0.766 492 S HN 0.560 nan 8.310 nan 0.000 0.533 493 N N 0.618 119.503 118.700 0.309 0.000 2.515 493 N HA 0.030 4.762 4.740 -0.013 0.000 0.185 493 N C 0.914 176.666 175.510 0.404 0.000 1.109 493 N CA 0.447 53.742 53.050 0.408 0.000 0.903 493 N CB -0.552 38.231 38.487 0.493 0.000 0.969 493 N HN 0.529 nan 8.380 nan 0.000 0.450 494 Y N 1.953 122.406 120.300 0.254 0.000 2.165 494 Y HA -0.204 4.338 4.550 -0.013 0.000 0.286 494 Y C 1.993 177.997 175.900 0.175 0.000 1.155 494 Y CA 1.593 59.828 58.100 0.225 0.000 1.164 494 Y CB 0.027 38.617 38.460 0.217 0.000 0.978 494 Y HN -0.012 nan 8.280 nan 0.000 0.513 495 E N -0.274 120.037 120.200 0.185 0.000 2.051 495 E HA -0.200 4.142 4.350 -0.013 0.000 0.192 495 E C 2.367 178.988 176.600 0.035 0.000 0.991 495 E CA 1.449 57.896 56.400 0.078 0.000 0.799 495 E CB -0.306 29.447 29.700 0.087 0.000 0.748 495 E HN 0.334 nan 8.360 nan 0.000 0.449 496 R N 0.192 120.724 120.500 0.055 0.000 2.096 496 R HA -0.079 4.254 4.340 -0.013 0.000 0.235 496 R C 2.160 178.554 176.300 0.157 0.000 1.127 496 R CA 0.880 56.979 56.100 -0.001 0.000 0.968 496 R CB -0.230 29.903 30.300 -0.278 0.000 0.861 496 R HN 0.188 nan 8.270 nan 0.000 0.440 497 L N 0.372 121.743 121.223 0.248 0.000 2.042 497 L HA -0.211 4.121 4.340 -0.013 0.000 0.210 497 L C 2.386 179.351 176.870 0.159 0.000 1.076 497 L CA 1.339 56.315 54.840 0.226 0.000 0.749 497 L CB -0.346 41.723 42.059 0.017 0.000 0.893 497 L HN 0.251 nan 8.230 nan 0.000 0.432 498 I N -0.647 119.897 120.570 -0.043 0.000 2.226 498 I HA -0.297 3.866 4.170 -0.013 0.000 0.245 498 I C 2.765 178.913 176.117 0.051 0.000 1.100 498 I CA 1.261 62.535 61.300 -0.043 0.000 1.374 498 I CB -0.299 37.639 38.000 -0.103 0.000 1.057 498 I HN 0.207 nan 8.210 nan 0.000 0.413 499 R N 0.682 121.214 120.500 0.055 0.000 2.081 499 R HA -0.131 4.201 4.340 -0.013 0.000 0.235 499 R C 2.464 178.824 176.300 0.101 0.000 1.131 499 R CA 1.510 57.645 56.100 0.058 0.000 0.960 499 R CB -0.524 29.791 30.300 0.024 0.000 0.856 499 R HN 0.363 nan 8.270 nan 0.000 0.436 500 A N 1.662 124.572 122.820 0.150 0.000 1.902 500 A HA -0.230 4.083 4.320 -0.013 0.000 0.217 500 A C 2.089 179.864 177.584 0.318 0.000 1.181 500 A CA 1.709 53.861 52.037 0.192 0.000 0.623 500 A CB -0.317 18.769 19.000 0.142 0.000 0.818 500 A HN 0.125 nan 8.150 nan 0.000 0.443 501 K N -0.177 120.480 120.400 0.428 0.000 2.057 501 K HA -0.103 4.209 4.320 -0.013 0.000 0.207 501 K C 1.862 178.545 176.600 0.139 0.000 1.049 501 K CA 2.407 58.870 56.287 0.293 0.000 0.931 501 K CB -0.989 31.542 32.500 0.052 0.000 0.714 501 K HN 0.378 nan 8.250 nan 0.000 0.440 502 T N 1.312 115.929 114.554 0.104 0.000 2.788 502 T HA -0.120 4.223 4.350 -0.013 0.000 0.268 502 T C 1.564 176.310 174.700 0.076 0.000 1.044 502 T CA 1.302 63.443 62.100 0.068 0.000 1.139 502 T CB -0.260 68.641 68.868 0.056 0.000 0.867 502 T HN 0.181 nan 8.240 nan 0.000 0.454 503 L N 0.433 121.713 121.223 0.095 0.000 2.027 503 L HA 0.179 4.511 4.340 -0.013 0.000 0.206 503 L C 2.006 178.934 176.870 0.097 0.000 1.074 503 L CA 1.552 56.443 54.840 0.085 0.000 0.745 503 L CB -0.482 41.625 42.059 0.081 0.000 0.898 503 L HN 0.150 nan 8.230 nan 0.000 0.433 504 I N -1.225 119.428 120.570 0.137 0.000 3.228 504 I HA 0.068 4.231 4.170 -0.013 0.000 0.279 504 I C 0.138 176.340 176.117 0.142 0.000 1.221 504 I CA 0.560 61.947 61.300 0.145 0.000 1.458 504 I CB 0.064 38.180 38.000 0.193 0.000 1.105 504 I HN 0.341 nan 8.210 nan 0.000 0.445 505 D N -0.156 120.320 120.400 0.127 0.000 2.849 505 D HA 0.226 4.858 4.640 -0.013 0.000 0.314 505 D C -1.893 174.427 176.300 0.034 0.000 1.210 505 D CA -1.523 52.539 54.000 0.103 0.000 0.756 505 D CB 0.673 41.553 40.800 0.133 0.000 1.222 505 D HN 0.058 nan 8.370 nan 0.000 0.521 506 P HA -0.085 nan 4.420 nan 0.000 0.220 506 P C 0.609 177.898 177.300 -0.018 0.000 1.148 506 P CA 0.743 63.851 63.100 0.013 0.000 0.803 506 P CB 0.431 32.147 31.700 0.026 0.000 0.782 507 N N -0.653 118.031 118.700 -0.026 0.000 2.336 507 N HA -0.020 4.712 4.740 -0.013 0.000 0.189 507 N C 0.290 175.729 175.510 -0.118 0.000 1.113 507 N CA 0.056 53.073 53.050 -0.056 0.000 0.858 507 N CB -0.910 37.553 38.487 -0.040 0.000 0.970 507 N HN 0.003 nan 8.380 nan 0.000 0.471 508 N N 0.264 118.876 118.700 -0.146 0.000 2.740 508 N HA -0.143 4.589 4.740 -0.013 0.000 0.248 508 N C 0.642 175.981 175.510 -0.286 0.000 1.062 508 N CA 0.151 53.036 53.050 -0.274 0.000 0.704 508 N CB -1.350 36.869 38.487 -0.447 0.000 0.968 508 N HN -0.044 nan 8.380 nan 0.000 0.547 509 V N -1.070 118.707 119.914 -0.228 0.000 2.515 509 V HA -0.073 4.040 4.120 -0.013 0.000 0.250 509 V C 0.917 176.647 176.094 -0.607 0.000 1.058 509 V CA 1.531 63.587 62.300 -0.406 0.000 1.064 509 V CB -0.423 31.116 31.823 -0.474 0.000 0.675 509 V HN 0.348 nan 8.190 nan 0.000 0.461 510 F N 1.915 121.772 119.950 -0.156 0.000 2.308 510 F HA 0.481 5.000 4.527 -0.012 0.000 0.370 510 F C 0.245 175.892 175.800 -0.254 0.000 1.100 510 F CA -0.835 57.076 58.000 -0.148 0.000 1.108 510 F CB 0.251 39.181 39.000 -0.116 0.000 1.293 510 F HN 0.278 nan 8.300 nan 0.000 0.478 511 N N 0.969 119.592 118.700 -0.128 0.000 2.416 511 N HA 0.763 5.496 4.740 -0.013 0.000 0.276 511 N C -1.206 174.306 175.510 0.003 0.000 1.261 511 N CA -0.878 52.011 53.050 -0.268 0.000 0.790 511 N CB 2.117 40.182 38.487 -0.703 0.000 1.554 511 N HN 0.508 nan 8.380 nan 0.000 0.481 512 H N -3.682 115.472 119.070 0.140 0.000 2.902 512 H HA 0.498 5.047 4.556 -0.012 0.000 0.297 512 H C -2.742 172.764 175.328 0.297 0.000 1.406 512 H CA -1.552 54.590 56.048 0.158 0.000 1.134 512 H CB 0.367 30.143 29.762 0.023 0.000 1.833 512 H HN 0.276 nan 8.280 nan 0.000 0.527 513 P HA -0.090 nan 4.420 nan 0.000 0.221 513 P C 0.234 177.527 177.300 -0.012 0.000 1.145 513 P CA 1.555 64.703 63.100 0.080 0.000 0.795 513 P CB 0.251 31.924 31.700 -0.046 0.000 0.775 514 Q N -1.102 118.774 119.800 0.127 0.000 2.141 514 Q HA 0.152 4.485 4.340 -0.013 0.000 0.248 514 Q C -0.151 175.978 176.000 0.215 0.000 0.834 514 Q CA -0.221 55.616 55.803 0.056 0.000 1.096 514 Q CB 0.496 29.123 28.738 -0.185 0.000 1.189 514 Q HN 0.191 nan 8.270 nan 0.000 0.471 515 S N -0.198 115.359 115.700 -0.238 0.000 2.580 515 S HA 0.278 4.740 4.470 -0.013 0.000 0.274 515 S C 0.546 175.253 174.600 0.179 0.000 1.329 515 S CA -0.696 57.338 58.200 -0.277 0.000 1.036 515 S CB 1.013 63.887 63.200 -0.545 0.000 0.919 515 S HN 0.140 nan 8.310 nan 0.000 0.515 516 I N 3.068 123.668 120.570 0.049 0.000 2.741 516 I HA 0.144 4.307 4.170 -0.013 0.000 0.288 516 I C -2.132 174.016 176.117 0.050 0.000 1.192 516 I CA -1.769 59.572 61.300 0.068 0.000 1.426 516 I CB -0.701 37.207 38.000 -0.155 0.000 1.367 516 I HN 0.464 nan 8.210 nan 0.000 0.563 517 P HA 0.256 nan 4.420 nan 0.000 0.279 517 P C -2.451 174.892 177.300 0.071 0.000 1.239 517 P CA -1.280 61.974 63.100 0.257 0.000 0.789 517 P CB 0.259 32.191 31.700 0.388 0.000 0.933 518 P HA 0.261 nan 4.420 nan 0.000 0.279 518 P C -0.475 176.859 177.300 0.057 0.000 1.252 518 P CA -0.283 62.825 63.100 0.012 0.000 0.811 518 P CB 0.751 32.431 31.700 -0.033 0.000 1.035 519 M N 1.143 120.775 119.600 0.052 0.000 2.211 519 M HA 0.405 4.877 4.480 -0.013 0.000 0.356 519 M C 0.504 176.840 176.300 0.059 0.000 1.216 519 M CA -0.236 55.101 55.300 0.063 0.000 1.134 519 M CB 0.857 33.490 32.600 0.056 0.000 1.564 519 M HN 0.360 nan 8.290 nan 0.000 0.463 520 A N 3.637 126.499 122.820 0.070 0.000 2.306 520 A HA 0.437 4.749 4.320 -0.013 0.000 0.314 520 A C -0.370 177.256 177.584 0.071 0.000 1.164 520 A CA -0.795 51.280 52.037 0.063 0.000 0.822 520 A CB 0.565 19.605 19.000 0.067 0.000 1.130 520 A HN 0.864 nan 8.150 nan 0.000 0.496 521 N N 1.596 120.336 118.700 0.067 0.000 2.515 521 N HA 0.218 4.950 4.740 -0.013 0.000 0.279 521 N C -0.068 175.513 175.510 0.119 0.000 1.164 521 N CA -0.318 52.791 53.050 0.097 0.000 0.982 521 N CB 0.550 39.087 38.487 0.084 0.000 1.170 521 N HN 0.489 nan 8.380 nan 0.000 0.474 522 F N 0.000 119.962 119.950 0.020 0.000 2.286 522 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 522 F CA 0.000 58.011 58.000 0.018 0.000 1.383 522 F CB 0.000 39.009 39.000 0.015 0.000 1.145 522 F HN 0.000 nan 8.300 nan 0.000 0.574