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 2gvk_1_A DATA FIRST_RESID 8 DATA SEQUENCE FGGHIPQDVA GKQGENVIFI VYNLTDSPDT VDKVKDVCAN FSAXIRSXRN DATA SEQUENCE RFPDXQFSCT XGFGADAWTR LFPDKGKPKE LSTFSEIKGE KYTAVSTPGD DATA SEQUENCE LLFHIRAKQX GLCFEFASIL DEKLKGAVVS VDETHGFRYX DGKAIIGFVD DATA SEQUENCE GTENPAVDEN PYHFAVIGEE DADFAGGSYV FVQKYIHDXV AWNALPVEQQ DATA SEQUENCE EKVIGRHKFN DVELSDEEKP GNAHNAVTNI GDDLKIVRAN XPFANTSKGE DATA SEQUENCE YGTYFIGYAS TFSTTRRXLE NXFIGSPAGN TDRLLDFSTA ITGTLFFVPS DATA SEQUENCE YDLLGELGE 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.868 175.800 0.113 0.000 0.967 8 F CA 0.000 58.060 58.000 0.099 0.000 1.383 8 F CB 0.000 39.068 39.000 0.113 0.000 1.145 9 G N 0.271 109.154 108.800 0.138 0.000 2.233 9 G HA2 0.086 4.047 3.960 0.001 0.000 0.270 9 G HA3 0.086 4.047 3.960 0.001 0.000 0.270 9 G C 1.408 176.145 174.900 -0.271 0.000 1.011 9 G CA 1.031 46.131 45.100 -0.001 0.000 0.762 9 G HN 1.922 nan 8.290 nan 0.000 0.511 10 G N -1.633 107.078 108.800 -0.148 0.000 2.148 10 G HA2 -0.270 3.691 3.960 0.001 0.000 0.254 10 G HA3 -0.270 3.691 3.960 0.001 0.000 0.254 10 G C 0.148 174.943 174.900 -0.175 0.000 0.981 10 G CA 0.690 45.688 45.100 -0.170 0.000 0.670 10 G HN 1.293 nan 8.290 nan 0.000 0.528 11 H N -0.273 118.885 119.070 0.147 0.000 2.489 11 H HA 0.451 5.007 4.556 0.001 0.000 0.322 11 H C 0.795 176.225 175.328 0.170 0.000 1.091 11 H CA -0.498 55.636 56.048 0.144 0.000 1.291 11 H CB 1.044 30.883 29.762 0.128 0.000 1.436 11 H HN 0.218 nan 8.280 nan 0.000 0.480 12 I N 6.273 127.009 120.570 0.277 0.000 2.396 12 I HA 0.097 4.267 4.170 0.001 0.000 0.289 12 I C -1.885 174.358 176.117 0.210 0.000 1.056 12 I CA -1.688 59.760 61.300 0.246 0.000 1.365 12 I CB 1.098 39.262 38.000 0.273 0.000 1.407 12 I HN 0.280 nan 8.210 nan 0.000 0.509 13 P HA 0.146 nan 4.420 nan 0.000 0.276 13 P C -0.799 176.413 177.300 -0.146 0.000 1.244 13 P CA -0.502 62.556 63.100 -0.070 0.000 0.801 13 P CB 0.786 32.425 31.700 -0.101 0.000 1.006 14 Q N 0.024 119.586 119.800 -0.397 0.000 2.631 14 Q HA 0.058 4.399 4.340 0.001 0.000 0.210 14 Q C -0.093 175.824 176.000 -0.139 0.000 1.094 14 Q CA -0.060 55.459 55.803 -0.473 0.000 1.055 14 Q CB 0.031 28.511 28.738 -0.430 0.000 1.261 14 Q HN 0.400 nan 8.270 nan 0.000 0.615 15 D N 1.444 121.785 120.400 -0.099 0.000 2.600 15 D HA 0.028 4.668 4.640 0.001 0.000 0.226 15 D C 0.621 176.723 176.300 -0.330 0.000 1.119 15 D CA 0.181 54.117 54.000 -0.105 0.000 1.051 15 D CB 0.024 40.764 40.800 -0.100 0.000 1.106 15 D HN 0.330 nan 8.370 nan 0.000 0.491 16 V N -1.551 118.125 119.914 -0.398 0.000 3.650 16 V HA 0.372 4.492 4.120 0.001 0.000 0.271 16 V C 1.301 177.017 176.094 -0.630 0.000 1.281 16 V CA 0.408 62.201 62.300 -0.844 0.000 1.120 16 V CB 0.230 31.719 31.823 -0.556 0.000 0.856 16 V HN 0.239 nan 8.190 nan 0.000 0.443 17 A N 0.529 123.064 122.820 -0.475 0.000 2.589 17 A HA 0.728 5.048 4.320 0.001 0.000 0.283 17 A C 1.132 178.531 177.584 -0.309 0.000 1.187 17 A CA 0.318 52.064 52.037 -0.485 0.000 0.957 17 A CB -0.519 17.867 19.000 -1.023 0.000 1.175 17 A HN 0.675 nan 8.150 nan 0.000 0.532 18 G N 0.083 108.745 108.800 -0.230 0.000 2.594 18 G HA2 0.467 4.427 3.960 0.001 0.000 0.243 18 G HA3 0.467 4.427 3.960 0.001 0.000 0.243 18 G C 0.348 175.201 174.900 -0.079 0.000 1.229 18 G CA 0.300 45.321 45.100 -0.131 0.000 0.843 18 G HN 0.786 nan 8.290 nan 0.000 0.578 19 K N 0.529 120.901 120.400 -0.047 0.000 2.149 19 K HA 0.380 4.700 4.320 0.001 0.000 0.245 19 K C 0.621 177.215 176.600 -0.011 0.000 1.024 19 K CA -0.163 56.115 56.287 -0.015 0.000 0.899 19 K CB -0.019 32.478 32.500 -0.005 0.000 1.038 19 K HN 0.772 nan 8.250 nan 0.000 0.496 20 Q N 0.298 120.112 119.800 0.024 0.000 2.296 20 Q HA 0.425 4.766 4.340 0.001 0.000 0.262 20 Q C 0.866 176.869 176.000 0.006 0.000 0.981 20 Q CA -0.093 55.734 55.803 0.042 0.000 0.905 20 Q CB 1.205 29.991 28.738 0.080 0.000 1.186 20 Q HN 0.831 nan 8.270 nan 0.000 0.399 21 G N 1.750 110.529 108.800 -0.034 0.000 2.667 21 G HA2 -0.054 3.906 3.960 0.001 0.000 0.250 21 G HA3 -0.054 3.906 3.960 0.001 0.000 0.250 21 G C 0.116 175.014 174.900 -0.004 0.000 1.212 21 G CA -0.408 44.656 45.100 -0.059 0.000 0.874 21 G HN 0.791 nan 8.290 nan 0.000 0.561 22 E N -0.276 119.925 120.200 0.002 0.000 2.158 22 E HA -0.023 4.327 4.350 0.001 0.000 0.191 22 E C 0.165 176.807 176.600 0.070 0.000 0.982 22 E CA 0.597 57.027 56.400 0.049 0.000 0.823 22 E CB 0.139 29.865 29.700 0.042 0.000 0.766 22 E HN 0.373 nan 8.360 nan 0.000 0.468 23 N N 0.340 119.048 118.700 0.013 0.000 2.249 23 N HA 0.337 5.077 4.740 0.001 0.000 0.296 23 N C -1.249 174.213 175.510 -0.080 0.000 1.051 23 N CA -0.273 52.783 53.050 0.010 0.000 0.815 23 N CB 2.983 41.467 38.487 -0.006 0.000 1.487 23 N HN -0.205 nan 8.380 nan 0.000 0.475 24 V N 2.096 121.951 119.914 -0.098 0.000 2.888 24 V HA 0.553 4.673 4.120 0.001 0.000 0.309 24 V C -0.462 175.459 176.094 -0.287 0.000 1.114 24 V CA -0.684 61.455 62.300 -0.269 0.000 0.940 24 V CB 2.573 34.179 31.823 -0.362 0.000 1.021 24 V HN 0.537 nan 8.190 nan 0.000 0.426 25 I N 3.745 124.094 120.570 -0.368 0.000 2.436 25 I HA 0.509 4.679 4.170 0.001 0.000 0.289 25 I C -1.368 174.521 176.117 -0.380 0.000 1.010 25 I CA -0.255 60.907 61.300 -0.230 0.000 1.098 25 I CB 1.757 39.695 38.000 -0.104 0.000 1.266 25 I HN 0.439 nan 8.210 nan 0.000 0.434 26 F N 6.884 126.719 119.950 -0.191 0.000 2.388 26 F HA 0.552 5.079 4.527 0.001 0.000 0.358 26 F C 0.070 175.730 175.800 -0.234 0.000 1.122 26 F CA -0.483 57.311 58.000 -0.342 0.000 1.056 26 F CB 1.088 39.513 39.000 -0.959 0.000 1.155 26 F HN 0.162 nan 8.300 nan 0.000 0.461 27 I N 4.103 124.671 120.570 -0.003 0.000 2.436 27 I HA 0.454 4.624 4.170 0.001 0.000 0.289 27 I C -1.017 174.996 176.117 -0.172 0.000 1.010 27 I CA -0.935 60.292 61.300 -0.121 0.000 1.098 27 I CB 1.943 39.826 38.000 -0.195 0.000 1.266 27 I HN 0.195 nan 8.210 nan 0.000 0.434 28 V N 6.902 126.713 119.914 -0.172 0.000 2.409 28 V HA 0.402 4.522 4.120 0.001 0.000 0.291 28 V C -0.922 175.147 176.094 -0.043 0.000 1.020 28 V CA -0.626 61.621 62.300 -0.088 0.000 0.848 28 V CB 1.394 33.249 31.823 0.053 0.000 0.990 28 V HN 0.395 nan 8.190 nan 0.000 0.430 29 Y N 2.605 122.963 120.300 0.097 0.000 2.446 29 Y HA 0.539 5.090 4.550 0.001 0.000 0.338 29 Y C 0.470 176.433 175.900 0.105 0.000 1.055 29 Y CA -1.064 57.100 58.100 0.107 0.000 1.101 29 Y CB 1.613 40.153 38.460 0.134 0.000 1.221 29 Y HN 0.517 nan 8.280 nan 0.000 0.460 30 N N 1.424 120.287 118.700 0.271 0.000 2.456 30 N HA 0.442 5.183 4.740 0.001 0.000 0.296 30 N C -0.962 174.618 175.510 0.116 0.000 1.102 30 N CA -0.600 52.550 53.050 0.166 0.000 0.924 30 N CB 1.200 39.756 38.487 0.115 0.000 1.186 30 N HN 0.506 nan 8.380 nan 0.000 0.492 31 L N 0.729 122.001 121.223 0.081 0.000 2.439 31 L HA 0.257 4.598 4.340 0.001 0.000 0.269 31 L C 1.398 178.280 176.870 0.021 0.000 1.179 31 L CA -0.305 54.556 54.840 0.035 0.000 0.828 31 L CB 0.402 42.477 42.059 0.026 0.000 1.106 31 L HN 0.606 nan 8.230 nan 0.000 0.467 32 T N -2.879 111.676 114.554 0.001 0.000 2.897 32 T HA 0.200 4.551 4.350 0.001 0.000 0.278 32 T C 0.337 175.032 174.700 -0.008 0.000 0.981 32 T CA -0.691 61.409 62.100 -0.001 0.000 0.973 32 T CB 1.301 70.165 68.868 -0.007 0.000 1.092 32 T HN 0.678 nan 8.240 nan 0.000 0.543 33 D N -0.323 120.073 120.400 -0.007 0.000 2.370 33 D HA 0.101 4.742 4.640 0.001 0.000 0.230 33 D C 0.840 177.132 176.300 -0.014 0.000 1.143 33 D CA -0.424 53.569 54.000 -0.011 0.000 0.834 33 D CB -0.746 40.050 40.800 -0.008 0.000 0.944 33 D HN 0.566 nan 8.370 nan 0.000 0.504 34 S N 0.691 116.382 115.700 -0.015 0.000 2.584 34 S HA 0.197 4.667 4.470 0.001 0.000 0.270 34 S C -1.379 173.210 174.600 -0.017 0.000 1.346 34 S CA -0.820 57.371 58.200 -0.015 0.000 1.018 34 S CB 1.295 64.486 63.200 -0.016 0.000 0.899 34 S HN -0.025 nan 8.310 nan 0.000 0.542 35 P HA 0.219 nan 4.420 nan 0.000 0.249 35 P C -0.360 176.931 177.300 -0.016 0.000 1.241 35 P CA 0.378 63.469 63.100 -0.016 0.000 0.781 35 P CB -0.040 31.652 31.700 -0.012 0.000 1.088 36 D N -1.850 118.540 120.400 -0.017 0.000 2.469 36 D HA 0.031 4.672 4.640 0.001 0.000 0.213 36 D C 1.541 177.830 176.300 -0.018 0.000 1.135 36 D CA 0.408 54.399 54.000 -0.015 0.000 0.834 36 D CB -0.158 40.634 40.800 -0.014 0.000 1.009 36 D HN -0.025 nan 8.370 nan 0.000 0.507 37 T N 0.280 114.819 114.554 -0.024 0.000 2.708 37 T HA -0.094 4.257 4.350 0.001 0.000 0.266 37 T C 2.188 176.871 174.700 -0.029 0.000 1.037 37 T CA 0.980 63.063 62.100 -0.028 0.000 1.146 37 T CB -0.043 68.806 68.868 -0.032 0.000 0.865 37 T HN -0.015 nan 8.240 nan 0.000 0.435 38 V N 1.919 121.807 119.914 -0.043 0.000 2.343 38 V HA -0.156 3.964 4.120 0.001 0.000 0.247 38 V C 2.354 178.441 176.094 -0.013 0.000 1.051 38 V CA 1.714 63.978 62.300 -0.060 0.000 1.036 38 V CB -0.588 31.181 31.823 -0.089 0.000 0.654 38 V HN 0.393 nan 8.190 nan 0.000 0.451 39 D N 0.084 120.482 120.400 -0.003 0.000 2.117 39 D HA -0.144 4.497 4.640 0.001 0.000 0.197 39 D C 2.273 178.592 176.300 0.032 0.000 0.987 39 D CA 1.222 55.232 54.000 0.017 0.000 0.829 39 D CB -0.186 40.619 40.800 0.008 0.000 0.961 39 D HN 0.422 nan 8.370 nan 0.000 0.460 40 K N 0.185 120.597 120.400 0.020 0.000 2.097 40 K HA -0.040 4.281 4.320 0.001 0.000 0.205 40 K C 2.152 178.788 176.600 0.061 0.000 1.050 40 K CA 0.452 56.754 56.287 0.025 0.000 0.938 40 K CB 0.016 32.515 32.500 -0.002 0.000 0.718 40 K HN -0.011 nan 8.250 nan 0.000 0.442 41 V N 1.938 121.897 119.914 0.075 0.000 2.343 41 V HA -0.244 3.876 4.120 0.001 0.000 0.247 41 V C 2.002 178.221 176.094 0.207 0.000 1.051 41 V CA 1.688 64.079 62.300 0.150 0.000 1.036 41 V CB -0.345 31.566 31.823 0.147 0.000 0.654 41 V HN 0.281 nan 8.190 nan 0.000 0.451 42 K N -0.309 120.191 120.400 0.167 0.000 2.148 42 K HA -0.170 4.150 4.320 0.001 0.000 0.204 42 K C 1.863 178.553 176.600 0.149 0.000 1.050 42 K CA 1.492 57.889 56.287 0.184 0.000 0.942 42 K CB -0.259 32.326 32.500 0.141 0.000 0.724 42 K HN 0.450 nan 8.250 nan 0.000 0.446 43 D N 0.474 120.942 120.400 0.113 0.000 2.144 43 D HA -0.113 4.528 4.640 0.001 0.000 0.200 43 D C 1.930 178.305 176.300 0.125 0.000 0.978 43 D CA 0.822 54.879 54.000 0.094 0.000 0.833 43 D CB -0.103 40.731 40.800 0.057 0.000 0.961 43 D HN -0.074 nan 8.370 nan 0.000 0.470 44 V N 0.649 120.656 119.914 0.156 0.000 2.358 44 V HA -0.259 3.862 4.120 0.001 0.000 0.246 44 V C 2.702 178.972 176.094 0.294 0.000 1.047 44 V CA 1.206 63.636 62.300 0.218 0.000 1.035 44 V CB -0.531 31.445 31.823 0.255 0.000 0.658 44 V HN 0.284 nan 8.190 nan 0.000 0.452 45 C N 0.441 119.905 119.300 0.273 0.000 2.398 45 C HA -0.173 4.288 4.460 0.001 0.000 0.276 45 C C 3.104 178.245 174.990 0.251 0.000 1.222 45 C CA 0.987 60.166 59.018 0.268 0.000 1.746 45 C CB -1.425 26.463 27.740 0.246 0.000 2.039 45 C HN 0.634 nan 8.230 nan 0.000 0.470 46 A N 0.549 123.483 122.820 0.191 0.000 1.972 46 A HA -0.135 4.185 4.320 0.001 0.000 0.219 46 A C 1.759 179.441 177.584 0.163 0.000 1.169 46 A CA 1.676 53.804 52.037 0.152 0.000 0.635 46 A CB -0.386 18.678 19.000 0.106 0.000 0.810 46 A HN 0.722 nan 8.150 nan 0.000 0.446 47 N N -1.929 116.882 118.700 0.185 0.000 2.205 47 N HA 0.106 4.846 4.740 0.001 0.000 0.201 47 N C 0.838 176.474 175.510 0.210 0.000 1.128 47 N CA -0.047 53.091 53.050 0.146 0.000 0.867 47 N CB 0.090 38.625 38.487 0.080 0.000 0.996 47 N HN 0.443 nan 8.380 nan 0.000 0.503 48 F N 2.811 122.860 119.950 0.166 0.000 2.075 48 F HA -0.200 4.327 4.527 0.001 0.000 0.297 48 F C 2.585 178.553 175.800 0.280 0.000 1.113 48 F CA 1.579 59.737 58.000 0.262 0.000 1.218 48 F CB -0.348 38.857 39.000 0.340 0.000 0.984 48 F HN 0.016 nan 8.300 nan 0.000 0.472 49 S N 0.652 116.522 115.700 0.283 0.000 2.402 49 S HA 0.072 4.542 4.470 0.001 0.000 0.229 49 S C 1.467 176.056 174.600 -0.018 0.000 1.021 49 S CA 0.238 58.468 58.200 0.049 0.000 0.974 49 S CB -1.290 61.867 63.200 -0.071 0.000 0.800 49 S HN 0.442 nan 8.310 nan 0.000 0.484 53 R N 1.216 121.707 120.500 -0.014 0.000 2.091 53 R HA -0.065 4.275 4.340 0.001 0.000 0.238 53 R C 1.487 177.761 176.300 -0.045 0.000 1.136 53 R CA 1.593 57.673 56.100 -0.033 0.000 0.959 53 R CB -0.185 30.086 30.300 -0.048 0.000 0.856 53 R HN 0.321 nan 8.270 nan 0.000 0.437 57 N N 1.738 120.401 118.700 -0.062 0.000 2.142 57 N HA -0.038 4.703 4.740 0.001 0.000 0.186 57 N C 1.570 176.963 175.510 -0.196 0.000 1.023 57 N CA 1.543 54.532 53.050 -0.103 0.000 0.852 57 N CB 0.183 38.610 38.487 -0.100 0.000 0.998 57 N HN 0.129 nan 8.380 nan 0.000 0.424 58 R N -1.554 118.745 120.500 -0.334 0.000 2.090 58 R HA 0.042 4.383 4.340 0.001 0.000 0.228 58 R C -0.045 175.688 176.300 -0.944 0.000 1.110 58 R CA 0.857 56.514 56.100 -0.738 0.000 0.973 58 R CB 0.023 29.667 30.300 -1.094 0.000 0.869 58 R HN 0.216 nan 8.270 nan 0.000 0.440 59 F N 0.286 120.219 119.950 -0.027 0.000 2.584 59 F HA 0.313 4.840 4.527 0.001 0.000 0.328 59 F C -1.745 174.062 175.800 0.013 0.000 1.407 59 F CA -2.275 55.722 58.000 -0.005 0.000 1.145 59 F CB 1.364 40.362 39.000 -0.003 0.000 1.440 59 F HN -0.145 nan 8.300 nan 0.000 0.580 60 P HA -0.055 nan 4.420 nan 0.000 0.225 60 P C -0.091 177.260 177.300 0.085 0.000 1.148 60 P CA 1.164 64.306 63.100 0.070 0.000 0.779 60 P CB 0.503 32.217 31.700 0.023 0.000 0.780 64 F N 1.733 121.654 119.950 -0.048 0.000 2.484 64 F HA 0.519 5.046 4.527 0.001 0.000 0.360 64 F C 0.048 175.762 175.800 -0.143 0.000 1.101 64 F CA 0.590 58.529 58.000 -0.101 0.000 1.251 64 F CB 1.166 40.127 39.000 -0.065 0.000 1.132 64 F HN 0.020 nan 8.300 nan 0.000 0.570 65 S N 5.342 120.205 115.700 -1.396 0.000 2.537 65 S HA 0.663 5.134 4.470 0.001 0.000 0.270 65 S C -1.722 172.176 174.600 -1.169 0.000 1.142 65 S CA -0.614 57.027 58.200 -0.932 0.000 0.870 65 S CB 1.102 63.993 63.200 -0.515 0.000 1.112 65 S HN 0.977 nan 8.310 nan 0.000 0.466 66 C N 3.610 122.508 119.300 -0.670 0.000 2.686 66 C HA 0.889 5.350 4.460 0.001 0.000 0.318 66 C C 0.092 175.121 174.990 0.065 0.000 1.160 66 C CA 0.173 58.944 59.018 -0.411 0.000 1.396 66 C CB 0.595 27.970 27.740 -0.609 0.000 1.924 66 C HN 1.099 nan 8.230 nan 0.000 0.471 70 F N 0.423 120.534 119.950 0.268 0.000 2.520 70 F HA 0.675 5.202 4.527 0.001 0.000 0.322 70 F C 1.002 177.061 175.800 0.431 0.000 1.103 70 F CA -0.343 57.914 58.000 0.429 0.000 0.926 70 F CB 2.295 41.663 39.000 0.614 0.000 1.154 70 F HN 0.719 nan 8.300 nan 0.000 0.453 71 G N 0.528 109.605 108.800 0.462 0.000 2.606 71 G HA2 0.402 4.362 3.960 0.001 0.000 0.252 71 G HA3 0.402 4.362 3.960 0.001 0.000 0.252 71 G C 0.741 175.747 174.900 0.176 0.000 1.206 71 G CA -0.063 45.081 45.100 0.073 0.000 0.861 71 G HN 0.908 nan 8.290 nan 0.000 0.561 72 A N 0.357 123.202 122.820 0.041 0.000 1.858 72 A HA -0.055 4.266 4.320 0.001 0.000 0.216 72 A C 2.032 179.693 177.584 0.129 0.000 1.190 72 A CA 2.138 54.217 52.037 0.070 0.000 0.617 72 A CB -0.448 18.544 19.000 -0.014 0.000 0.827 72 A HN 0.543 nan 8.150 nan 0.000 0.443 73 D N 0.032 120.479 120.400 0.078 0.000 2.117 73 D HA -0.030 4.610 4.640 0.001 0.000 0.197 73 D C 2.238 178.595 176.300 0.095 0.000 0.987 73 D CA 1.523 55.566 54.000 0.071 0.000 0.829 73 D CB -0.481 40.340 40.800 0.035 0.000 0.961 73 D HN 0.405 nan 8.370 nan 0.000 0.460 74 A N 1.031 123.929 122.820 0.131 0.000 1.908 74 A HA -0.189 4.131 4.320 0.001 0.000 0.218 74 A C 2.142 179.794 177.584 0.113 0.000 1.181 74 A CA 1.268 53.382 52.037 0.128 0.000 0.627 74 A CB -1.192 17.938 19.000 0.217 0.000 0.818 74 A HN 0.459 nan 8.150 nan 0.000 0.445 75 W N 1.041 122.391 121.300 0.083 0.000 2.335 75 W HA -0.176 4.484 4.660 0.001 0.000 0.311 75 W C 1.782 178.308 176.519 0.010 0.000 1.213 75 W CA 2.386 59.786 57.345 0.092 0.000 1.274 75 W CB -0.788 28.756 29.460 0.140 0.000 1.148 75 W HN 0.354 nan 8.180 nan 0.000 0.498 76 T N 0.604 115.261 114.554 0.171 0.000 2.821 76 T HA -0.193 4.157 4.350 0.001 0.000 0.267 76 T C 1.951 176.604 174.700 -0.079 0.000 1.046 76 T CA 1.688 63.828 62.100 0.066 0.000 1.139 76 T CB -0.302 68.635 68.868 0.116 0.000 0.871 76 T HN 0.204 nan 8.240 nan 0.000 0.454 77 R N 0.581 121.023 120.500 -0.097 0.000 2.073 77 R HA 0.007 4.347 4.340 0.001 0.000 0.234 77 R C 2.246 178.377 176.300 -0.281 0.000 1.134 77 R CA 1.262 57.276 56.100 -0.142 0.000 0.952 77 R CB -0.361 29.878 30.300 -0.101 0.000 0.850 77 R HN 0.349 nan 8.270 nan 0.000 0.433 78 L N -0.473 120.441 121.223 -0.516 0.000 2.109 78 L HA -0.004 4.336 4.340 0.001 0.000 0.207 78 L C 0.359 176.644 176.870 -0.976 0.000 1.086 78 L CA 0.764 55.048 54.840 -0.926 0.000 0.760 78 L CB 0.109 41.181 42.059 -1.644 0.000 0.910 78 L HN 0.109 nan 8.230 nan 0.000 0.437 79 F N -0.867 118.814 119.950 -0.447 0.000 2.564 79 F HA 0.318 4.846 4.527 0.001 0.000 0.329 79 F C -1.651 173.941 175.800 -0.347 0.000 1.458 79 F CA -2.520 55.170 58.000 -0.516 0.000 1.117 79 F CB -0.255 38.138 39.000 -1.011 0.000 1.383 79 F HN -0.154 nan 8.300 nan 0.000 0.571 80 P HA -0.110 nan 4.420 nan 0.000 0.222 80 P C 0.274 177.595 177.300 0.035 0.000 1.147 80 P CA 1.388 64.478 63.100 -0.017 0.000 0.790 80 P CB 0.459 32.144 31.700 -0.026 0.000 0.780 81 D N -1.308 119.113 120.400 0.036 0.000 2.440 81 D HA 0.056 4.696 4.640 0.001 0.000 0.216 81 D C 1.297 177.645 176.300 0.079 0.000 1.150 81 D CA 0.138 54.169 54.000 0.053 0.000 0.832 81 D CB 0.088 40.907 40.800 0.031 0.000 0.992 81 D HN -0.024 nan 8.370 nan 0.000 0.502 82 K N 0.409 120.880 120.400 0.117 0.000 2.374 82 K HA 0.313 4.634 4.320 0.001 0.000 0.196 82 K C 0.966 177.788 176.600 0.370 0.000 1.023 82 K CA 0.038 56.433 56.287 0.181 0.000 1.103 82 K CB 0.649 33.216 32.500 0.111 0.000 0.848 82 K HN 0.202 nan 8.250 nan 0.000 0.528 83 G N 1.974 110.976 108.800 0.337 0.000 2.750 83 G HA2 -0.290 3.671 3.960 0.001 0.000 0.228 83 G HA3 -0.290 3.671 3.960 0.001 0.000 0.228 83 G C -0.811 174.407 174.900 0.529 0.000 1.367 83 G CA -0.303 45.036 45.100 0.398 0.000 0.871 83 G HN 0.213 nan 8.290 nan 0.000 0.560 84 K N 0.116 120.665 120.400 0.248 0.000 2.543 84 K HA 0.558 4.878 4.320 0.001 0.000 0.255 84 K C -2.802 173.332 176.600 -0.778 0.000 0.934 84 K CA -1.718 54.383 56.287 -0.310 0.000 0.810 84 K CB 2.211 34.647 32.500 -0.106 0.000 1.315 84 K HN 0.388 nan 8.250 nan 0.000 0.433 85 P HA 0.014 nan 4.420 nan 0.000 0.266 85 P C -0.289 176.758 177.300 -0.422 0.000 1.195 85 P CA 0.022 62.398 63.100 -1.207 0.000 0.768 85 P CB 0.602 31.367 31.700 -1.559 0.000 0.838 86 K N 1.576 121.893 120.400 -0.139 0.000 2.152 86 K HA -0.171 4.149 4.320 0.001 0.000 0.206 86 K C 0.904 177.467 176.600 -0.061 0.000 1.048 86 K CA 1.521 57.780 56.287 -0.047 0.000 0.933 86 K CB 0.002 32.515 32.500 0.022 0.000 0.721 86 K HN 0.581 nan 8.250 nan 0.000 0.447 87 E N 0.407 120.574 120.200 -0.055 0.000 2.501 87 E HA 0.021 4.372 4.350 0.001 0.000 0.200 87 E C -0.632 175.870 176.600 -0.163 0.000 1.016 87 E CA -0.243 56.040 56.400 -0.194 0.000 0.921 87 E CB 0.418 29.818 29.700 -0.500 0.000 1.034 87 E HN 0.004 nan 8.360 nan 0.000 0.468 88 L N 1.705 122.883 121.223 -0.075 0.000 2.401 88 L HA 0.220 4.560 4.340 0.001 0.000 0.283 88 L C -0.622 176.178 176.870 -0.117 0.000 1.151 88 L CA 0.250 55.026 54.840 -0.107 0.000 0.942 88 L CB 0.508 42.386 42.059 -0.302 0.000 1.283 88 L HN -0.165 nan 8.230 nan 0.000 0.442 89 S N 2.267 117.908 115.700 -0.098 0.000 2.546 89 S HA 0.552 5.022 4.470 0.001 0.000 0.274 89 S C -0.412 174.154 174.600 -0.056 0.000 1.121 89 S CA -0.588 57.575 58.200 -0.061 0.000 0.887 89 S CB 1.275 64.450 63.200 -0.041 0.000 1.094 89 S HN 0.568 nan 8.310 nan 0.000 0.474 90 T N 4.058 118.590 114.554 -0.036 0.000 2.905 90 T HA 0.097 4.447 4.350 0.001 0.000 0.299 90 T C -0.042 174.678 174.700 0.034 0.000 1.024 90 T CA 0.475 62.563 62.100 -0.020 0.000 1.151 90 T CB -0.523 68.330 68.868 -0.025 0.000 0.987 90 T HN 0.443 nan 8.240 nan 0.000 0.535 91 F N 3.724 123.628 119.950 -0.076 0.000 2.608 91 F HA 0.210 4.738 4.527 0.001 0.000 0.380 91 F C 0.771 176.572 175.800 0.003 0.000 1.083 91 F CA -0.382 57.621 58.000 0.006 0.000 1.266 91 F CB 0.263 39.341 39.000 0.131 0.000 1.076 91 F HN 0.440 nan 8.300 nan 0.000 0.574 92 S N 5.873 121.189 115.700 -0.641 0.000 2.452 92 S HA 0.142 4.612 4.470 0.001 0.000 0.284 92 S C -0.218 173.733 174.600 -1.083 0.000 1.171 92 S CA -0.793 57.026 58.200 -0.635 0.000 1.064 92 S CB 0.043 63.040 63.200 -0.339 0.000 0.967 92 S HN 0.818 nan 8.310 nan 0.000 0.484 93 E N 4.199 123.964 120.200 -0.725 0.000 2.568 93 E HA -0.043 4.307 4.350 0.001 0.000 0.262 93 E C -0.768 175.586 176.600 -0.410 0.000 0.961 93 E CA 0.432 56.507 56.400 -0.543 0.000 0.945 93 E CB 0.339 29.885 29.700 -0.256 0.000 0.924 93 E HN 0.623 nan 8.360 nan 0.000 0.467 94 I N 5.399 125.790 120.570 -0.299 0.000 2.330 94 I HA 0.186 4.357 4.170 0.001 0.000 0.286 94 I C 0.125 176.187 176.117 -0.091 0.000 1.025 94 I CA -0.364 60.838 61.300 -0.163 0.000 1.197 94 I CB 1.031 38.975 38.000 -0.093 0.000 1.358 94 I HN 0.345 nan 8.210 nan 0.000 0.467 95 K N 5.576 125.948 120.400 -0.047 0.000 2.316 95 K HA 0.560 4.880 4.320 0.001 0.000 0.267 95 K C 0.141 176.766 176.600 0.040 0.000 1.025 95 K CA -0.371 55.917 56.287 0.002 0.000 0.896 95 K CB 1.292 33.777 32.500 -0.025 0.000 1.124 95 K HN 0.728 nan 8.250 nan 0.000 0.451 96 G N 1.760 110.623 108.800 0.104 0.000 2.532 96 G HA2 0.009 3.969 3.960 0.001 0.000 0.291 96 G HA3 0.009 3.969 3.960 0.001 0.000 0.291 96 G C 0.348 175.259 174.900 0.018 0.000 1.349 96 G CA -0.344 44.807 45.100 0.085 0.000 1.038 96 G HN 0.830 nan 8.290 nan 0.000 0.518 97 E N -1.206 118.983 120.200 -0.018 0.000 2.204 97 E HA -0.061 4.290 4.350 0.001 0.000 0.194 97 E C 1.913 178.442 176.600 -0.119 0.000 0.989 97 E CA 1.335 57.700 56.400 -0.059 0.000 0.824 97 E CB 0.069 29.733 29.700 -0.060 0.000 0.756 97 E HN 0.475 nan 8.360 nan 0.000 0.477 98 K N -1.704 118.575 120.400 -0.202 0.000 2.424 98 K HA 0.114 4.434 4.320 0.001 0.000 0.200 98 K C -0.587 175.748 176.600 -0.441 0.000 1.279 98 K CA -0.065 55.958 56.287 -0.440 0.000 0.918 98 K CB 0.539 32.569 32.500 -0.783 0.000 1.287 98 K HN -0.072 nan 8.250 nan 0.000 0.502 99 Y N 0.201 120.558 120.300 0.095 0.000 2.509 99 Y HA 0.433 4.983 4.550 0.001 0.000 0.341 99 Y C -0.549 175.529 175.900 0.296 0.000 1.038 99 Y CA -0.944 57.271 58.100 0.191 0.000 1.089 99 Y CB 2.298 40.864 38.460 0.177 0.000 1.241 99 Y HN -0.233 nan 8.280 nan 0.000 0.468 100 T N 1.606 116.432 114.554 0.454 0.000 2.841 100 T HA 0.640 4.990 4.350 0.001 0.000 0.285 100 T C -0.644 174.007 174.700 -0.083 0.000 0.991 100 T CA -0.788 61.412 62.100 0.166 0.000 0.966 100 T CB 1.122 70.029 68.868 0.066 0.000 0.962 100 T HN 0.725 nan 8.240 nan 0.000 0.438 101 A N 3.667 126.120 122.820 -0.611 0.000 2.527 101 A HA 0.572 4.892 4.320 0.001 0.000 0.313 101 A C 0.785 178.293 177.584 -0.127 0.000 1.410 101 A CA -0.670 50.931 52.037 -0.728 0.000 1.060 101 A CB -0.669 17.693 19.000 -1.064 0.000 1.137 101 A HN 0.893 nan 8.150 nan 0.000 0.542 102 V N 1.267 121.143 119.914 -0.064 0.000 3.051 102 V HA 0.577 4.698 4.120 0.001 0.000 0.306 102 V C 0.533 176.722 176.094 0.158 0.000 1.083 102 V CA -0.046 62.257 62.300 0.005 0.000 1.104 102 V CB 1.392 33.195 31.823 -0.034 0.000 1.027 102 V HN 0.770 nan 8.190 nan 0.000 0.483 103 S N 2.452 118.217 115.700 0.108 0.000 2.530 103 S HA 0.735 5.205 4.470 0.001 0.000 0.322 103 S C -0.171 174.462 174.600 0.054 0.000 1.085 103 S CA 0.091 58.410 58.200 0.198 0.000 1.096 103 S CB 0.485 63.735 63.200 0.083 0.000 0.988 103 S HN 1.492 nan 8.310 nan 0.000 0.466 104 T N 2.823 117.390 114.554 0.023 0.000 2.916 104 T HA 0.762 5.112 4.350 0.001 0.000 0.292 104 T C -3.128 171.553 174.700 -0.033 0.000 1.064 104 T CA -2.087 60.000 62.100 -0.021 0.000 1.011 104 T CB 1.024 69.864 68.868 -0.047 0.000 1.152 104 T HN 0.358 nan 8.240 nan 0.000 0.510 105 P HA 0.573 nan 4.420 nan 0.000 0.272 105 P C -0.161 177.147 177.300 0.014 0.000 1.230 105 P CA 0.130 63.225 63.100 -0.008 0.000 0.788 105 P CB 0.435 32.143 31.700 0.014 0.000 0.949 106 G N 0.459 109.277 108.800 0.031 0.000 2.219 106 G HA2 0.169 4.130 3.960 0.001 0.000 0.304 106 G HA3 0.169 4.130 3.960 0.001 0.000 0.304 106 G C -0.627 174.388 174.900 0.190 0.000 1.712 106 G CA -0.443 44.758 45.100 0.170 0.000 0.905 106 G HN 0.303 nan 8.290 nan 0.000 0.706 107 D N 0.331 120.902 120.400 0.286 0.000 2.394 107 D HA 0.172 4.813 4.640 0.001 0.000 0.226 107 D C 0.995 177.505 176.300 0.349 0.000 0.990 107 D CA 0.835 54.995 54.000 0.267 0.000 0.902 107 D CB 0.655 41.566 40.800 0.184 0.000 1.038 107 D HN 0.333 nan 8.370 nan 0.000 0.499 108 L N 1.162 122.542 121.223 0.262 0.000 2.386 108 L HA 0.463 4.803 4.340 0.001 0.000 0.271 108 L C -1.147 175.497 176.870 -0.376 0.000 0.993 108 L CA -1.013 53.774 54.840 -0.089 0.000 0.819 108 L CB 2.794 44.811 42.059 -0.070 0.000 1.294 108 L HN -0.140 nan 8.230 nan 0.000 0.414 109 L N 2.531 123.194 121.223 -0.933 0.000 2.341 109 L HA 0.649 4.989 4.340 0.001 0.000 0.278 109 L C -1.516 174.829 176.870 -0.875 0.000 1.005 109 L CA 0.135 54.358 54.840 -1.028 0.000 0.818 109 L CB 1.442 42.505 42.059 -1.660 0.000 1.259 109 L HN 0.234 nan 8.230 nan 0.000 0.418 110 F N 3.952 123.774 119.950 -0.214 0.000 2.467 110 F HA 0.406 4.933 4.527 0.001 0.000 0.336 110 F C -0.158 175.628 175.800 -0.024 0.000 1.123 110 F CA -0.441 57.524 58.000 -0.059 0.000 0.964 110 F CB 1.297 40.329 39.000 0.053 0.000 1.136 110 F HN 0.523 nan 8.300 nan 0.000 0.447 111 H N 5.235 124.323 119.070 0.030 0.000 2.685 111 H HA 0.583 5.139 4.556 0.001 0.000 0.307 111 H C -1.225 173.984 175.328 -0.199 0.000 1.017 111 H CA -0.584 55.395 56.048 -0.115 0.000 1.237 111 H CB 0.675 30.437 29.762 -0.001 0.000 1.409 111 H HN 0.579 nan 8.280 nan 0.000 0.488 112 I N 5.534 125.916 120.570 -0.313 0.000 2.378 112 I HA 0.415 4.586 4.170 0.001 0.000 0.291 112 I C -0.442 175.353 176.117 -0.537 0.000 0.992 112 I CA -0.696 60.334 61.300 -0.450 0.000 1.154 112 I CB 1.768 39.628 38.000 -0.234 0.000 1.315 112 I HN 0.486 nan 8.210 nan 0.000 0.448 113 R N 4.321 124.412 120.500 -0.680 0.000 2.744 113 R HA 0.930 5.270 4.340 0.001 0.000 0.279 113 R C -1.210 174.800 176.300 -0.483 0.000 0.977 113 R CA -0.600 55.195 56.100 -0.509 0.000 0.906 113 R CB 2.541 32.549 30.300 -0.486 0.000 1.197 113 R HN 0.817 nan 8.270 nan 0.000 0.463 114 A N 0.935 123.610 122.820 -0.241 0.000 2.566 114 A HA 0.324 4.644 4.320 0.001 0.000 0.290 114 A C -0.550 177.001 177.584 -0.055 0.000 1.071 114 A CA -0.815 51.154 52.037 -0.115 0.000 0.658 114 A CB 1.234 20.254 19.000 0.034 0.000 1.285 114 A HN 0.709 nan 8.150 nan 0.000 0.427 115 K N -0.245 120.144 120.400 -0.019 0.000 2.365 115 K HA 0.003 4.324 4.320 0.001 0.000 0.199 115 K C 0.526 177.119 176.600 -0.011 0.000 1.045 115 K CA 1.135 57.418 56.287 -0.007 0.000 0.962 115 K CB 0.090 32.595 32.500 0.009 0.000 0.759 115 K HN 0.615 nan 8.250 nan 0.000 0.469 119 L N 0.906 122.097 121.223 -0.053 0.000 2.109 119 L HA -0.005 4.336 4.340 0.001 0.000 0.207 119 L C 2.773 179.708 176.870 0.108 0.000 1.086 119 L CA 1.152 55.945 54.840 -0.079 0.000 0.760 119 L CB -0.650 41.320 42.059 -0.150 0.000 0.910 119 L HN 0.358 nan 8.230 nan 0.000 0.437 120 C N -0.238 119.148 119.300 0.144 0.000 2.429 120 C HA -0.205 4.255 4.460 0.001 0.000 0.277 120 C C 2.726 177.793 174.990 0.127 0.000 1.262 120 C CA 0.414 59.525 59.018 0.154 0.000 1.733 120 C CB -0.920 26.822 27.740 0.003 0.000 2.010 120 C HN 0.564 nan 8.230 nan 0.000 0.483 121 F N 2.655 122.594 119.950 -0.018 0.000 2.126 121 F HA -0.178 4.350 4.527 0.001 0.000 0.299 121 F C 2.326 178.133 175.800 0.013 0.000 1.096 121 F CA 2.321 60.307 58.000 -0.023 0.000 1.255 121 F CB -0.601 38.367 39.000 -0.054 0.000 0.997 121 F HN 0.228 nan 8.300 nan 0.000 0.479 122 E N 0.119 120.206 120.200 -0.189 0.000 2.038 122 E HA -0.301 4.050 4.350 0.001 0.000 0.195 122 E C 2.135 178.582 176.600 -0.255 0.000 1.000 122 E CA 2.100 58.328 56.400 -0.287 0.000 0.803 122 E CB -0.995 28.661 29.700 -0.074 0.000 0.750 122 E HN 0.466 nan 8.360 nan 0.000 0.448 123 F N 0.510 120.316 119.950 -0.239 0.000 2.102 123 F HA -0.117 4.411 4.527 0.001 0.000 0.298 123 F C 2.167 177.849 175.800 -0.198 0.000 1.105 123 F CA 1.788 59.679 58.000 -0.181 0.000 1.239 123 F CB -0.651 38.346 39.000 -0.005 0.000 0.991 123 F HN 0.163 nan 8.300 nan 0.000 0.474 124 A N -0.962 121.885 122.820 0.044 0.000 1.933 124 A HA -0.163 4.157 4.320 0.001 0.000 0.218 124 A C 2.327 179.788 177.584 -0.205 0.000 1.175 124 A CA 1.955 53.957 52.037 -0.059 0.000 0.628 124 A CB -1.143 17.845 19.000 -0.019 0.000 0.814 124 A HN 0.411 nan 8.150 nan 0.000 0.444 125 S N -0.098 115.360 115.700 -0.403 0.000 2.382 125 S HA -0.100 4.371 4.470 0.001 0.000 0.228 125 S C 1.766 176.206 174.600 -0.267 0.000 1.027 125 S CA 1.301 59.263 58.200 -0.397 0.000 0.991 125 S CB -0.311 62.481 63.200 -0.681 0.000 0.823 125 S HN 0.490 nan 8.310 nan 0.000 0.469 126 I N 1.720 122.106 120.570 -0.307 0.000 2.252 126 I HA -0.084 4.086 4.170 0.001 0.000 0.245 126 I C 2.108 178.070 176.117 -0.258 0.000 1.102 126 I CA 1.057 62.187 61.300 -0.283 0.000 1.385 126 I CB -1.540 36.236 38.000 -0.375 0.000 1.064 126 I HN 0.276 nan 8.210 nan 0.000 0.414 127 L N 0.444 121.487 121.223 -0.300 0.000 2.046 127 L HA -0.256 4.084 4.340 0.001 0.000 0.208 127 L C 2.363 179.153 176.870 -0.132 0.000 1.077 127 L CA 1.739 56.428 54.840 -0.252 0.000 0.747 127 L CB -0.680 41.156 42.059 -0.373 0.000 0.896 127 L HN 0.232 nan 8.230 nan 0.000 0.432 128 D N 0.233 120.583 120.400 -0.082 0.000 2.104 128 D HA -0.225 4.415 4.640 0.001 0.000 0.194 128 D C 2.018 178.284 176.300 -0.058 0.000 0.994 128 D CA 1.605 55.591 54.000 -0.023 0.000 0.830 128 D CB 0.105 40.907 40.800 0.003 0.000 0.959 128 D HN 0.314 nan 8.370 nan 0.000 0.452 129 E N -0.212 119.941 120.200 -0.079 0.000 2.051 129 E HA -0.149 4.201 4.350 0.001 0.000 0.192 129 E C 2.218 178.777 176.600 -0.068 0.000 0.991 129 E CA 0.930 57.288 56.400 -0.069 0.000 0.799 129 E CB 0.015 29.667 29.700 -0.080 0.000 0.748 129 E HN 0.280 nan 8.360 nan 0.000 0.449 130 K N 0.239 120.589 120.400 -0.083 0.000 2.211 130 K HA -0.034 4.286 4.320 0.001 0.000 0.203 130 K C 1.636 178.203 176.600 -0.054 0.000 1.050 130 K CA 0.701 56.950 56.287 -0.063 0.000 0.945 130 K CB 0.141 32.602 32.500 -0.064 0.000 0.732 130 K HN 0.125 nan 8.250 nan 0.000 0.451 131 L N 0.690 121.864 121.223 -0.082 0.000 2.667 131 L HA 0.111 4.452 4.340 0.001 0.000 0.232 131 L C 0.193 176.994 176.870 -0.115 0.000 1.138 131 L CA -0.390 54.384 54.840 -0.110 0.000 0.921 131 L CB 0.206 42.143 42.059 -0.204 0.000 1.180 131 L HN -0.110 nan 8.230 nan 0.000 0.487 132 K N 1.157 121.511 120.400 -0.077 0.000 2.466 132 K HA 0.183 4.504 4.320 0.001 0.000 0.278 132 K C 1.160 177.731 176.600 -0.048 0.000 1.048 132 K CA 1.211 57.464 56.287 -0.056 0.000 1.088 132 K CB 0.069 32.548 32.500 -0.035 0.000 0.884 132 K HN 0.250 nan 8.250 nan 0.000 0.478 133 G N 2.512 111.285 108.800 -0.046 0.000 2.241 133 G HA2 -0.321 3.640 3.960 0.001 0.000 0.244 133 G HA3 -0.321 3.640 3.960 0.001 0.000 0.244 133 G C 0.838 175.713 174.900 -0.041 0.000 0.998 133 G CA 0.420 45.500 45.100 -0.033 0.000 0.621 133 G HN 0.809 nan 8.290 nan 0.000 0.519 134 A N -0.575 122.206 122.820 -0.065 0.000 2.147 134 A HA 0.692 5.013 4.320 0.001 0.000 0.211 134 A C 1.169 178.701 177.584 -0.087 0.000 1.160 134 A CA 1.964 53.962 52.037 -0.065 0.000 0.781 134 A CB 0.051 19.014 19.000 -0.062 0.000 0.842 134 A HN 1.970 nan 8.150 nan 0.000 0.475 135 V N -4.097 115.735 119.914 -0.137 0.000 3.078 135 V HA 0.826 4.946 4.120 0.001 0.000 0.311 135 V C -0.780 175.282 176.094 -0.054 0.000 1.138 135 V CA -0.873 61.329 62.300 -0.163 0.000 1.007 135 V CB 1.397 32.873 31.823 -0.579 0.000 1.045 135 V HN 0.217 nan 8.190 nan 0.000 0.432 136 V N 1.488 121.444 119.914 0.071 0.000 2.735 136 V HA 0.682 4.803 4.120 0.001 0.000 0.310 136 V C 0.240 176.515 176.094 0.300 0.000 1.061 136 V CA 0.054 62.442 62.300 0.148 0.000 0.913 136 V CB 2.341 34.221 31.823 0.094 0.000 1.005 136 V HN 1.382 nan 8.190 nan 0.000 0.428 137 S N 3.705 119.574 115.700 0.281 0.000 2.510 137 S HA 0.239 4.710 4.470 0.001 0.000 0.279 137 S C 0.691 175.362 174.600 0.118 0.000 1.284 137 S CA -0.091 58.237 58.200 0.214 0.000 1.059 137 S CB 1.160 64.434 63.200 0.124 0.000 0.901 137 S HN 0.625 nan 8.310 nan 0.000 0.491 138 V N 3.883 123.852 119.914 0.091 0.000 2.492 138 V HA 0.227 4.348 4.120 0.001 0.000 0.241 138 V C 0.577 176.681 176.094 0.016 0.000 1.041 138 V CA 1.043 63.378 62.300 0.058 0.000 1.057 138 V CB -0.271 31.597 31.823 0.076 0.000 0.711 138 V HN 0.908 nan 8.190 nan 0.000 0.468 139 D N -1.186 119.208 120.400 -0.010 0.000 2.837 139 D HA 0.367 5.007 4.640 0.001 0.000 0.220 139 D C -1.135 175.126 176.300 -0.066 0.000 1.236 139 D CA -0.434 53.547 54.000 -0.033 0.000 0.838 139 D CB 2.023 42.814 40.800 -0.016 0.000 1.647 139 D HN 0.222 nan 8.370 nan 0.000 0.486 140 E N 2.002 122.153 120.200 -0.082 0.000 2.218 140 E HA 0.583 4.933 4.350 0.001 0.000 0.263 140 E C -1.431 175.072 176.600 -0.162 0.000 0.879 140 E CA -0.614 55.730 56.400 -0.094 0.000 0.762 140 E CB 1.489 31.148 29.700 -0.069 0.000 1.166 140 E HN 0.348 nan 8.360 nan 0.000 0.415 141 T N 3.522 117.999 114.554 -0.129 0.000 2.848 141 T HA 0.349 4.699 4.350 0.001 0.000 0.285 141 T C -1.063 173.666 174.700 0.047 0.000 0.995 141 T CA -0.617 61.364 62.100 -0.197 0.000 0.970 141 T CB 0.867 69.531 68.868 -0.339 0.000 0.976 141 T HN 0.421 nan 8.240 nan 0.000 0.441 142 H N 0.526 119.606 119.070 0.016 0.000 2.467 142 H HA 0.622 5.179 4.556 0.001 0.000 0.326 142 H C 0.498 175.938 175.328 0.187 0.000 1.094 142 H CA -1.043 55.049 56.048 0.074 0.000 1.253 142 H CB 1.478 31.294 29.762 0.091 0.000 1.439 142 H HN 0.791 nan 8.280 nan 0.000 0.479 143 G N 1.938 110.909 108.800 0.285 0.000 2.600 143 G HA2 0.578 4.539 3.960 0.001 0.000 0.303 143 G HA3 0.578 4.539 3.960 0.001 0.000 0.303 143 G C -1.429 173.617 174.900 0.243 0.000 1.253 143 G CA -0.777 44.470 45.100 0.245 0.000 0.974 143 G HN 0.555 nan 8.290 nan 0.000 0.483 144 F N -1.823 118.226 119.950 0.166 0.000 2.631 144 F HA 0.718 5.246 4.527 0.001 0.000 0.308 144 F C -0.387 175.503 175.800 0.151 0.000 1.097 144 F CA -1.591 56.482 58.000 0.122 0.000 0.952 144 F CB 1.631 40.696 39.000 0.109 0.000 1.307 144 F HN 0.577 nan 8.300 nan 0.000 0.450 145 R N 2.171 122.835 120.500 0.273 0.000 2.491 145 R HA 0.295 4.635 4.340 0.001 0.000 0.283 145 R C -1.490 175.070 176.300 0.432 0.000 1.072 145 R CA -0.216 56.026 56.100 0.235 0.000 1.048 145 R CB 0.495 30.892 30.300 0.163 0.000 0.983 145 R HN 0.831 nan 8.270 nan 0.000 0.450 149 G N 1.016 109.826 108.800 0.018 0.000 2.160 149 G HA2 -0.320 3.640 3.960 0.001 0.000 0.244 149 G HA3 -0.320 3.640 3.960 0.001 0.000 0.244 149 G C -0.005 174.926 174.900 0.052 0.000 1.022 149 G CA 0.189 45.318 45.100 0.047 0.000 0.741 149 G HN 0.522 nan 8.290 nan 0.000 0.508 150 K N 0.303 120.720 120.400 0.029 0.000 2.270 150 K HA 0.605 4.925 4.320 0.001 0.000 0.276 150 K C 1.024 177.731 176.600 0.178 0.000 1.023 150 K CA 0.108 56.431 56.287 0.059 0.000 0.955 150 K CB 1.100 33.553 32.500 -0.078 0.000 0.975 150 K HN 0.509 nan 8.250 nan 0.000 0.471 151 A N 2.406 125.310 122.820 0.140 0.000 2.327 151 A HA 0.081 4.401 4.320 0.001 0.000 0.255 151 A C 1.150 178.828 177.584 0.156 0.000 1.099 151 A CA -0.256 51.840 52.037 0.099 0.000 0.801 151 A CB 0.078 19.076 19.000 -0.003 0.000 1.062 151 A HN 0.974 nan 8.150 nan 0.000 0.496 152 I N 0.215 120.792 120.570 0.013 0.000 2.756 152 I HA -0.154 4.017 4.170 0.001 0.000 0.262 152 I C 1.602 177.672 176.117 -0.078 0.000 1.225 152 I CA 1.212 62.488 61.300 -0.040 0.000 1.472 152 I CB -0.139 37.800 38.000 -0.102 0.000 1.094 152 I HN 0.706 nan 8.210 nan 0.000 0.454 153 I N -2.065 118.364 120.570 -0.234 0.000 3.564 153 I HA 0.297 4.468 4.170 0.001 0.000 0.294 153 I C 1.407 177.687 176.117 0.272 0.000 1.289 153 I CA 0.683 61.812 61.300 -0.285 0.000 1.325 153 I CB -0.561 36.862 38.000 -0.962 0.000 1.039 153 I HN 0.216 nan 8.210 nan 0.000 0.474 154 G N 0.800 109.753 108.800 0.254 0.000 2.141 154 G HA2 -0.251 3.710 3.960 0.001 0.000 0.242 154 G HA3 -0.251 3.710 3.960 0.001 0.000 0.242 154 G C -0.202 174.685 174.900 -0.022 0.000 0.982 154 G CA -0.299 44.907 45.100 0.176 0.000 0.662 154 G HN 0.343 nan 8.290 nan 0.000 0.527 155 F N 0.061 119.993 119.950 -0.030 0.000 2.469 155 F HA 0.619 5.146 4.527 0.001 0.000 0.332 155 F C 0.886 176.660 175.800 -0.043 0.000 1.103 155 F CA -1.039 56.925 58.000 -0.061 0.000 0.979 155 F CB 2.000 40.975 39.000 -0.041 0.000 1.137 155 F HN -0.012 nan 8.300 nan 0.000 0.463 156 V N 3.415 123.385 119.914 0.094 0.000 2.694 156 V HA 0.064 4.185 4.120 0.001 0.000 0.306 156 V C -0.260 175.900 176.094 0.110 0.000 1.054 156 V CA 0.255 62.599 62.300 0.072 0.000 1.161 156 V CB 0.322 32.168 31.823 0.039 0.000 0.916 156 V HN 0.730 nan 8.190 nan 0.000 0.490 157 D N 2.580 123.034 120.400 0.089 0.000 2.527 157 D HA 0.634 5.274 4.640 0.001 0.000 0.233 157 D C 0.563 176.911 176.300 0.081 0.000 1.063 157 D CA -0.252 53.802 54.000 0.091 0.000 0.880 157 D CB 1.775 42.628 40.800 0.088 0.000 1.457 157 D HN 0.813 nan 8.370 nan 0.000 0.475 158 G N 0.390 109.239 108.800 0.081 0.000 2.195 158 G HA2 -0.304 3.656 3.960 0.001 0.000 0.224 158 G HA3 -0.304 3.656 3.960 0.001 0.000 0.224 158 G C 1.068 175.998 174.900 0.049 0.000 0.990 158 G CA 0.469 45.610 45.100 0.068 0.000 0.639 158 G HN 0.612 nan 8.290 nan 0.000 0.514 159 T N 0.859 115.442 114.554 0.048 0.000 2.881 159 T HA 0.002 4.352 4.350 0.001 0.000 0.270 159 T C 1.870 176.582 174.700 0.021 0.000 1.068 159 T CA 1.522 63.644 62.100 0.037 0.000 1.131 159 T CB -0.126 68.768 68.868 0.044 0.000 0.871 159 T HN 0.486 nan 8.240 nan 0.000 0.479 160 E N 1.075 121.284 120.200 0.016 0.000 2.481 160 E HA 0.060 4.410 4.350 0.001 0.000 0.195 160 E C 0.254 176.834 176.600 -0.034 0.000 1.047 160 E CA -0.068 56.325 56.400 -0.011 0.000 0.867 160 E CB -0.062 29.627 29.700 -0.018 0.000 0.858 160 E HN 0.409 nan 8.360 nan 0.000 0.513 161 N N 2.936 121.629 118.700 -0.012 0.000 2.412 161 N HA 0.020 4.760 4.740 0.001 0.000 0.254 161 N C -2.365 173.115 175.510 -0.051 0.000 1.232 161 N CA -0.726 52.308 53.050 -0.025 0.000 0.880 161 N CB 0.235 38.727 38.487 0.009 0.000 1.076 161 N HN -0.019 nan 8.380 nan 0.000 0.458 162 P HA 0.165 nan 4.420 nan 0.000 0.263 162 P C -1.040 176.274 177.300 0.024 0.000 1.195 162 P CA 0.053 63.099 63.100 -0.089 0.000 0.762 162 P CB 0.494 32.080 31.700 -0.190 0.000 0.799 163 A N 2.325 125.169 122.820 0.041 0.000 2.544 163 A HA 0.573 4.894 4.320 0.001 0.000 0.291 163 A C 0.365 177.984 177.584 0.059 0.000 1.055 163 A CA -0.111 51.961 52.037 0.058 0.000 0.651 163 A CB 0.632 19.655 19.000 0.038 0.000 1.296 163 A HN 0.300 nan 8.150 nan 0.000 0.431 164 V N -0.647 119.304 119.914 0.062 0.000 0.582 164 V HA -0.347 3.774 4.120 0.001 0.000 0.092 164 V C 1.221 177.350 176.094 0.059 0.000 1.874 164 V CA 3.064 65.396 62.300 0.053 0.000 3.418 164 V CB -1.518 30.329 31.823 0.041 0.000 0.707 164 V HN 1.593 nan 8.190 nan 0.000 0.732 165 D N 0.358 120.794 120.400 0.061 0.000 2.440 165 D HA 0.327 4.968 4.640 0.001 0.000 0.216 165 D C 0.285 176.639 176.300 0.090 0.000 1.150 165 D CA 0.375 54.413 54.000 0.064 0.000 0.832 165 D CB 0.455 41.285 40.800 0.050 0.000 0.992 165 D HN 0.778 nan 8.370 nan 0.000 0.502 166 E N -0.318 119.955 120.200 0.120 0.000 2.383 166 E HA 0.301 4.651 4.350 0.001 0.000 0.275 166 E C -1.431 175.307 176.600 0.230 0.000 0.918 166 E CA -0.981 55.541 56.400 0.203 0.000 0.764 166 E CB 1.574 31.433 29.700 0.266 0.000 1.252 166 E HN -0.086 nan 8.360 nan 0.000 0.449 167 N N 2.446 121.323 118.700 0.296 0.000 2.426 167 N HA 0.198 4.939 4.740 0.001 0.000 0.257 167 N C -1.886 173.871 175.510 0.412 0.000 1.002 167 N CA -2.191 51.041 53.050 0.303 0.000 0.942 167 N CB 1.158 39.804 38.487 0.265 0.000 1.112 167 N HN 0.152 nan 8.380 nan 0.000 0.499 168 P HA -0.135 nan 4.420 nan 0.000 0.220 168 P C 0.675 178.073 177.300 0.163 0.000 1.148 168 P CA 1.231 64.456 63.100 0.208 0.000 0.803 168 P CB 0.046 31.724 31.700 -0.036 0.000 0.782 169 Y N -0.449 120.012 120.300 0.269 0.000 2.274 169 Y HA -0.203 4.348 4.550 0.001 0.000 0.290 169 Y C 2.888 178.982 175.900 0.323 0.000 1.145 169 Y CA 1.620 59.875 58.100 0.259 0.000 1.203 169 Y CB -1.627 37.046 38.460 0.355 0.000 0.984 169 Y HN 0.133 nan 8.280 nan 0.000 0.533 170 H N -0.936 118.334 119.070 0.333 0.000 2.422 170 H HA -0.177 4.380 4.556 0.001 0.000 0.298 170 H C 1.247 176.483 175.328 -0.153 0.000 1.098 170 H CA 1.922 58.007 56.048 0.061 0.000 1.315 170 H CB -0.458 29.165 29.762 -0.231 0.000 1.382 170 H HN 0.271 nan 8.280 nan 0.000 0.523 171 F N -1.256 118.744 119.950 0.084 0.000 2.714 171 F HA 0.355 4.883 4.527 0.001 0.000 0.294 171 F C 2.349 178.174 175.800 0.042 0.000 1.120 171 F CA 0.575 58.579 58.000 0.006 0.000 1.398 171 F CB 0.189 39.236 39.000 0.079 0.000 1.120 171 F HN 0.298 nan 8.300 nan 0.000 0.589 172 A N -0.609 122.324 122.820 0.189 0.000 2.197 172 A HA 0.381 4.701 4.320 0.001 0.000 0.210 172 A C 0.459 178.081 177.584 0.063 0.000 1.180 172 A CA 0.285 52.404 52.037 0.136 0.000 0.846 172 A CB -0.038 18.988 19.000 0.042 0.000 0.884 172 A HN -0.023 nan 8.150 nan 0.000 0.487 173 V N 1.568 121.469 119.914 -0.022 0.000 2.495 173 V HA 0.320 4.441 4.120 0.001 0.000 0.298 173 V C -0.147 175.878 176.094 -0.115 0.000 1.031 173 V CA -0.708 61.458 62.300 -0.223 0.000 0.871 173 V CB 1.492 32.835 31.823 -0.800 0.000 0.988 173 V HN 0.376 nan 8.190 nan 0.000 0.432 174 I N 4.089 124.631 120.570 -0.047 0.000 2.752 174 I HA 0.237 4.407 4.170 0.001 0.000 0.289 174 I C 1.233 177.449 176.117 0.166 0.000 1.197 174 I CA 0.987 62.338 61.300 0.086 0.000 1.432 174 I CB 0.359 38.422 38.000 0.104 0.000 1.359 174 I HN 0.802 nan 8.210 nan 0.000 0.571 175 G N 4.057 113.001 108.800 0.239 0.000 3.008 175 G HA2 0.225 4.186 3.960 0.001 0.000 0.181 175 G HA3 0.225 4.186 3.960 0.001 0.000 0.181 175 G C 0.487 175.519 174.900 0.219 0.000 1.309 175 G CA -0.233 45.059 45.100 0.320 0.000 1.009 175 G HN 0.549 nan 8.290 nan 0.000 0.584 176 E N 0.851 121.155 120.200 0.174 0.000 2.478 176 E HA -0.080 4.271 4.350 0.001 0.000 0.198 176 E C 2.286 178.951 176.600 0.108 0.000 1.046 176 E CA 0.450 56.928 56.400 0.130 0.000 0.870 176 E CB 0.094 29.851 29.700 0.095 0.000 0.818 176 E HN 0.710 nan 8.360 nan 0.000 0.527 177 E N 0.830 121.098 120.200 0.113 0.000 2.333 177 E HA -0.180 4.171 4.350 0.001 0.000 0.198 177 E C 0.064 176.729 176.600 0.109 0.000 1.007 177 E CA 0.921 57.380 56.400 0.098 0.000 0.845 177 E CB 0.082 29.839 29.700 0.094 0.000 0.766 177 E HN -0.062 nan 8.360 nan 0.000 0.507 178 D N -0.459 120.022 120.400 0.135 0.000 2.735 178 D HA 0.377 5.017 4.640 0.001 0.000 0.291 178 D C 0.484 176.874 176.300 0.150 0.000 1.205 178 D CA 0.242 54.336 54.000 0.156 0.000 0.777 178 D CB 0.745 41.660 40.800 0.191 0.000 1.234 178 D HN 0.035 nan 8.370 nan 0.000 0.520 179 A N 1.203 124.084 122.820 0.102 0.000 1.978 179 A HA -0.184 4.136 4.320 0.001 0.000 0.220 179 A C 1.624 179.208 177.584 0.001 0.000 1.170 179 A CA 1.327 53.413 52.037 0.083 0.000 0.636 179 A CB -0.074 18.968 19.000 0.069 0.000 0.810 179 A HN 0.339 nan 8.150 nan 0.000 0.448 180 D N -1.482 118.849 120.400 -0.115 0.000 2.310 180 D HA -0.040 4.601 4.640 0.001 0.000 0.212 180 D C 0.281 176.074 176.300 -0.844 0.000 0.965 180 D CA 0.943 54.671 54.000 -0.453 0.000 0.879 180 D CB -0.168 40.282 40.800 -0.583 0.000 0.921 180 D HN 0.552 nan 8.370 nan 0.000 0.510 181 F N -0.162 119.769 119.950 -0.031 0.000 2.775 181 F HA 0.398 4.926 4.527 0.001 0.000 0.313 181 F C 0.720 176.523 175.800 0.004 0.000 1.121 181 F CA -0.876 57.102 58.000 -0.036 0.000 1.206 181 F CB -0.080 38.834 39.000 -0.143 0.000 1.052 181 F HN -0.249 nan 8.300 nan 0.000 0.524 182 A N 0.263 123.152 122.820 0.114 0.000 2.531 182 A HA 0.419 4.739 4.320 0.001 0.000 0.236 182 A C 1.585 179.255 177.584 0.144 0.000 1.062 182 A CA 1.078 53.231 52.037 0.193 0.000 0.760 182 A CB -0.518 18.671 19.000 0.314 0.000 0.995 182 A HN 1.141 nan 8.150 nan 0.000 0.501 183 G N 1.163 109.991 108.800 0.047 0.000 2.217 183 G HA2 -0.002 3.959 3.960 0.001 0.000 0.246 183 G HA3 -0.002 3.959 3.960 0.001 0.000 0.246 183 G C 0.926 175.739 174.900 -0.146 0.000 0.990 183 G CA 0.518 45.564 45.100 -0.089 0.000 0.627 183 G HN 1.912 nan 8.290 nan 0.000 0.522 184 G N -0.681 108.083 108.800 -0.059 0.000 2.543 184 G HA2 0.698 4.659 3.960 0.001 0.000 0.290 184 G HA3 0.698 4.659 3.960 0.001 0.000 0.290 184 G C -0.131 174.689 174.900 -0.134 0.000 1.310 184 G CA 0.733 45.767 45.100 -0.110 0.000 1.025 184 G HN 1.363 nan 8.290 nan 0.000 0.502 185 S N -2.084 113.496 115.700 -0.200 0.000 2.550 185 S HA 0.545 5.015 4.470 0.001 0.000 0.270 185 S C -1.902 172.643 174.600 -0.093 0.000 1.145 185 S CA -0.662 57.494 58.200 -0.074 0.000 0.852 185 S CB 0.987 64.221 63.200 0.056 0.000 1.119 185 S HN 0.398 nan 8.310 nan 0.000 0.465 186 Y N 1.788 122.213 120.300 0.208 0.000 2.367 186 Y HA 0.581 5.131 4.550 0.001 0.000 0.342 186 Y C 0.277 176.270 175.900 0.155 0.000 0.979 186 Y CA -0.492 57.717 58.100 0.182 0.000 1.161 186 Y CB 1.429 40.004 38.460 0.191 0.000 1.155 186 Y HN 0.407 nan 8.280 nan 0.000 0.503 187 V N 6.154 126.190 119.914 0.203 0.000 2.495 187 V HA 0.532 4.652 4.120 0.001 0.000 0.298 187 V C -1.567 174.609 176.094 0.138 0.000 1.031 187 V CA -0.931 61.364 62.300 -0.008 0.000 0.871 187 V CB 1.271 32.865 31.823 -0.381 0.000 0.988 187 V HN 0.580 nan 8.190 nan 0.000 0.432 188 F N 6.896 126.822 119.950 -0.040 0.000 2.507 188 F HA 0.768 5.295 4.527 0.001 0.000 0.325 188 F C -0.358 175.443 175.800 0.002 0.000 1.116 188 F CA -0.588 57.426 58.000 0.025 0.000 0.930 188 F CB 2.032 41.154 39.000 0.203 0.000 1.146 188 F HN 0.501 nan 8.300 nan 0.000 0.447 189 V N 3.102 122.670 119.914 -0.577 0.000 2.680 189 V HA 0.731 4.851 4.120 0.001 0.000 0.309 189 V C -1.232 174.436 176.094 -0.709 0.000 1.052 189 V CA -0.548 61.469 62.300 -0.472 0.000 0.908 189 V CB 1.696 33.365 31.823 -0.256 0.000 1.001 189 V HN 0.827 nan 8.190 nan 0.000 0.431 190 Q N 2.242 121.754 119.800 -0.481 0.000 2.289 190 Q HA 0.498 4.839 4.340 0.001 0.000 0.270 190 Q C -1.364 174.241 176.000 -0.659 0.000 1.038 190 Q CA -0.700 54.772 55.803 -0.551 0.000 0.812 190 Q CB 3.327 31.818 28.738 -0.413 0.000 1.300 190 Q HN 0.776 nan 8.270 nan 0.000 0.427 191 K N 2.093 122.083 120.400 -0.683 0.000 2.248 191 K HA 0.348 4.669 4.320 0.001 0.000 0.281 191 K C -1.251 175.157 176.600 -0.320 0.000 1.054 191 K CA -0.149 55.872 56.287 -0.444 0.000 0.903 191 K CB 0.724 33.024 32.500 -0.334 0.000 1.077 191 K HN 0.421 nan 8.250 nan 0.000 0.474 192 Y N 2.836 123.080 120.300 -0.092 0.000 2.341 192 Y HA 0.311 4.862 4.550 0.001 0.000 0.337 192 Y C 0.176 175.882 175.900 -0.323 0.000 1.014 192 Y CA -1.043 56.929 58.100 -0.214 0.000 1.111 192 Y CB 1.086 39.356 38.460 -0.316 0.000 1.194 192 Y HN 0.271 nan 8.280 nan 0.000 0.462 193 I N 4.329 124.817 120.570 -0.137 0.000 2.336 193 I HA 0.213 4.383 4.170 0.001 0.000 0.292 193 I C -0.019 175.952 176.117 -0.243 0.000 0.991 193 I CA -0.843 60.352 61.300 -0.174 0.000 1.227 193 I CB 0.779 38.766 38.000 -0.022 0.000 1.366 193 I HN 0.584 nan 8.210 nan 0.000 0.466 194 H N 3.533 122.601 119.070 -0.003 0.000 2.472 194 H HA 0.300 4.857 4.556 0.001 0.000 0.335 194 H C -0.399 174.956 175.328 0.044 0.000 1.136 194 H CA -0.380 55.657 56.048 -0.018 0.000 1.264 194 H CB 1.927 31.622 29.762 -0.112 0.000 1.486 194 H HN 0.496 nan 8.280 nan 0.000 0.517 198 A N 0.222 123.165 122.820 0.206 0.000 1.898 198 A HA -0.195 4.126 4.320 0.001 0.000 0.216 198 A C 1.869 179.660 177.584 0.345 0.000 1.181 198 A CA 2.122 54.335 52.037 0.292 0.000 0.620 198 A CB -0.648 18.569 19.000 0.361 0.000 0.819 198 A HN 0.806 nan 8.150 nan 0.000 0.442 199 W N 1.070 122.426 121.300 0.093 0.000 2.355 199 W HA -0.179 4.482 4.660 0.001 0.000 0.309 199 W C 1.280 177.689 176.519 -0.185 0.000 1.206 199 W CA 1.752 58.939 57.345 -0.263 0.000 1.284 199 W CB -0.264 29.012 29.460 -0.306 0.000 1.145 199 W HN 0.362 nan 8.180 nan 0.000 0.502 200 N N 0.884 119.538 118.700 -0.077 0.000 2.459 200 N HA -0.086 4.655 4.740 0.001 0.000 0.181 200 N C 1.630 177.045 175.510 -0.159 0.000 1.046 200 N CA 1.421 54.373 53.050 -0.165 0.000 0.904 200 N CB -0.604 37.857 38.487 -0.043 0.000 0.964 200 N HN 0.176 nan 8.380 nan 0.000 0.444 201 A N -0.005 122.757 122.820 -0.097 0.000 2.119 201 A HA 0.078 4.398 4.320 0.001 0.000 0.216 201 A C 0.755 178.271 177.584 -0.113 0.000 1.152 201 A CA 0.081 52.079 52.037 -0.065 0.000 0.708 201 A CB -0.078 18.926 19.000 0.007 0.000 0.805 201 A HN 0.100 nan 8.150 nan 0.000 0.460 202 L N 1.184 122.268 121.223 -0.232 0.000 2.367 202 L HA 0.317 4.658 4.340 0.001 0.000 0.275 202 L C -2.164 174.540 176.870 -0.277 0.000 1.129 202 L CA -1.678 52.996 54.840 -0.276 0.000 0.839 202 L CB 0.602 42.369 42.059 -0.487 0.000 1.133 202 L HN 0.027 nan 8.230 nan 0.000 0.453 203 P HA 0.031 nan 4.420 nan 0.000 0.270 203 P C 0.976 178.182 177.300 -0.157 0.000 1.223 203 P CA -0.355 62.667 63.100 -0.130 0.000 0.785 203 P CB 0.577 32.234 31.700 -0.072 0.000 0.923 204 V N 0.941 120.799 119.914 -0.093 0.000 2.392 204 V HA -0.238 3.882 4.120 0.001 0.000 0.249 204 V C 2.298 178.385 176.094 -0.012 0.000 1.059 204 V CA 1.917 64.184 62.300 -0.055 0.000 1.051 204 V CB -1.022 30.830 31.823 0.048 0.000 0.658 204 V HN 0.712 nan 8.190 nan 0.000 0.455 205 E N -0.278 119.921 120.200 -0.002 0.000 2.118 205 E HA -0.254 4.096 4.350 0.001 0.000 0.195 205 E C 2.269 178.856 176.600 -0.023 0.000 0.992 205 E CA 1.322 57.730 56.400 0.013 0.000 0.804 205 E CB -0.002 29.707 29.700 0.017 0.000 0.741 205 E HN 0.554 nan 8.360 nan 0.000 0.458 206 Q N 0.171 119.931 119.800 -0.067 0.000 2.123 206 Q HA -0.092 4.248 4.340 0.001 0.000 0.199 206 Q C 2.146 178.058 176.000 -0.146 0.000 0.966 206 Q CA 0.906 56.658 55.803 -0.086 0.000 0.845 206 Q CB -0.167 28.519 28.738 -0.087 0.000 0.907 206 Q HN 0.450 nan 8.270 nan 0.000 0.439 207 Q N 0.475 120.122 119.800 -0.255 0.000 2.084 207 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 207 Q C 1.840 177.768 176.000 -0.119 0.000 0.978 207 Q CA 1.168 56.748 55.803 -0.371 0.000 0.844 207 Q CB -0.012 28.445 28.738 -0.470 0.000 0.898 207 Q HN 0.475 nan 8.270 nan 0.000 0.426 208 E N 0.609 120.836 120.200 0.046 0.000 2.153 208 E HA -0.160 4.190 4.350 0.001 0.000 0.194 208 E C 1.796 178.355 176.600 -0.069 0.000 0.988 208 E CA 0.796 57.228 56.400 0.054 0.000 0.811 208 E CB 0.079 29.819 29.700 0.065 0.000 0.746 208 E HN 0.243 nan 8.360 nan 0.000 0.466 209 K N 0.320 120.685 120.400 -0.058 0.000 2.155 209 K HA -0.045 4.275 4.320 0.001 0.000 0.203 209 K C 2.088 178.666 176.600 -0.037 0.000 1.052 209 K CA 0.640 56.899 56.287 -0.046 0.000 0.948 209 K CB 0.188 32.673 32.500 -0.024 0.000 0.728 209 K HN -0.012 nan 8.250 nan 0.000 0.448 210 V N 1.620 121.512 119.914 -0.037 0.000 2.427 210 V HA -0.203 3.917 4.120 0.001 0.000 0.248 210 V C 2.071 178.122 176.094 -0.071 0.000 1.051 210 V CA 1.307 63.608 62.300 0.002 0.000 1.048 210 V CB -0.264 31.625 31.823 0.109 0.000 0.666 210 V HN 0.250 nan 8.190 nan 0.000 0.456 211 I N -0.174 120.282 120.570 -0.191 0.000 2.494 211 I HA 0.212 4.382 4.170 0.001 0.000 0.250 211 I C 2.005 178.057 176.117 -0.110 0.000 1.112 211 I CA 1.620 62.768 61.300 -0.253 0.000 1.438 211 I CB -1.075 36.524 38.000 -0.668 0.000 1.111 211 I HN 0.491 nan 8.210 nan 0.000 0.431 212 G N 1.697 110.435 108.800 -0.103 0.000 2.159 212 G HA2 -0.218 3.742 3.960 0.001 0.000 0.227 212 G HA3 -0.218 3.742 3.960 0.001 0.000 0.227 212 G C 0.351 175.218 174.900 -0.056 0.000 0.986 212 G CA -0.183 44.876 45.100 -0.068 0.000 0.651 212 G HN 0.388 nan 8.290 nan 0.000 0.523 213 R N -0.517 119.967 120.500 -0.026 0.000 2.808 213 R HA 0.531 4.871 4.340 0.001 0.000 0.272 213 R C -0.624 175.726 176.300 0.083 0.000 0.995 213 R CA -1.093 55.029 56.100 0.037 0.000 0.917 213 R CB 1.043 31.422 30.300 0.133 0.000 1.217 213 R HN 0.277 nan 8.270 nan 0.000 0.471 214 H N 1.581 120.745 119.070 0.156 0.000 2.652 214 H HA 0.020 4.576 4.556 0.001 0.000 0.349 214 H C 0.606 175.939 175.328 0.008 0.000 1.099 214 H CA 0.363 56.483 56.048 0.119 0.000 1.417 214 H CB 1.759 31.567 29.762 0.076 0.000 1.457 214 H HN 0.517 nan 8.280 nan 0.000 0.568 215 K N 2.446 122.779 120.400 -0.112 0.000 2.103 215 K HA -0.073 4.248 4.320 0.001 0.000 0.204 215 K C 0.975 177.130 176.600 -0.742 0.000 1.052 215 K CA 1.220 56.969 56.287 -0.897 0.000 0.945 215 K CB 0.208 31.908 32.500 -1.335 0.000 0.722 215 K HN 0.382 nan 8.250 nan 0.000 0.443 216 F N 0.530 120.399 119.950 -0.136 0.000 2.656 216 F HA 0.062 4.589 4.527 0.001 0.000 0.291 216 F C 1.345 177.108 175.800 -0.061 0.000 1.122 216 F CA 0.107 58.041 58.000 -0.111 0.000 1.427 216 F CB 0.299 39.242 39.000 -0.095 0.000 1.125 216 F HN 0.168 nan 8.300 nan 0.000 0.583 217 N N -1.311 117.454 118.700 0.109 0.000 2.171 217 N HA 0.030 4.770 4.740 0.001 0.000 0.212 217 N C 0.137 175.688 175.510 0.068 0.000 1.184 217 N CA 0.559 53.650 53.050 0.069 0.000 0.888 217 N CB -0.103 38.408 38.487 0.041 0.000 1.038 217 N HN 0.046 nan 8.380 nan 0.000 0.517 218 D N -0.850 119.599 120.400 0.082 0.000 3.059 218 D HA -0.167 4.473 4.640 0.001 0.000 0.220 218 D C -1.158 175.216 176.300 0.122 0.000 1.169 218 D CA 0.588 54.646 54.000 0.097 0.000 0.902 218 D CB -1.403 39.434 40.800 0.061 0.000 1.116 218 D HN 0.168 nan 8.370 nan 0.000 0.417 219 V N 1.058 121.070 119.914 0.164 0.000 2.555 219 V HA 0.115 4.236 4.120 0.001 0.000 0.286 219 V C 1.058 177.290 176.094 0.229 0.000 1.044 219 V CA -0.114 62.292 62.300 0.176 0.000 1.026 219 V CB 1.456 33.370 31.823 0.151 0.000 0.981 219 V HN 0.190 nan 8.190 nan 0.000 0.480 220 E N 4.034 124.316 120.200 0.136 0.000 2.414 220 E HA 0.135 4.486 4.350 0.001 0.000 0.263 220 E C -0.387 176.267 176.600 0.089 0.000 1.000 220 E CA -0.433 56.018 56.400 0.085 0.000 0.914 220 E CB 0.547 30.277 29.700 0.051 0.000 0.948 220 E HN 0.515 nan 8.360 nan 0.000 0.444 221 L N 3.252 124.468 121.223 -0.011 0.000 2.483 221 L HA -0.009 4.331 4.340 0.001 0.000 0.276 221 L C 0.914 177.801 176.870 0.027 0.000 1.213 221 L CA -0.117 54.702 54.840 -0.035 0.000 0.843 221 L CB 0.505 42.494 42.059 -0.116 0.000 1.107 221 L HN 0.644 nan 8.230 nan 0.000 0.487 222 S N 0.405 116.137 115.700 0.054 0.000 2.584 222 S HA 0.006 4.476 4.470 0.001 0.000 0.270 222 S C 0.712 175.325 174.600 0.020 0.000 1.346 222 S CA -0.737 57.489 58.200 0.043 0.000 1.018 222 S CB 0.991 64.222 63.200 0.051 0.000 0.899 222 S HN 0.588 nan 8.310 nan 0.000 0.542 223 D N 1.093 121.503 120.400 0.016 0.000 2.133 223 D HA -0.117 4.523 4.640 0.001 0.000 0.195 223 D C 2.025 178.329 176.300 0.008 0.000 0.997 223 D CA 1.615 55.620 54.000 0.008 0.000 0.840 223 D CB -0.609 40.196 40.800 0.008 0.000 0.947 223 D HN 0.744 nan 8.370 nan 0.000 0.452 224 E N 0.598 120.806 120.200 0.013 0.000 2.153 224 E HA -0.158 4.193 4.350 0.001 0.000 0.194 224 E C 1.681 178.288 176.600 0.011 0.000 0.988 224 E CA 0.992 57.400 56.400 0.013 0.000 0.811 224 E CB -0.061 29.649 29.700 0.017 0.000 0.746 224 E HN 0.292 nan 8.360 nan 0.000 0.466 225 E N -0.099 120.109 120.200 0.014 0.000 2.276 225 E HA 0.140 4.491 4.350 0.001 0.000 0.193 225 E C 0.922 177.516 176.600 -0.010 0.000 0.983 225 E CA 0.208 56.613 56.400 0.008 0.000 0.861 225 E CB 0.031 29.743 29.700 0.020 0.000 0.817 225 E HN 0.293 nan 8.360 nan 0.000 0.485 226 K N 2.529 122.921 120.400 -0.013 0.000 2.316 226 K HA 0.166 4.486 4.320 0.001 0.000 0.289 226 K C -2.452 174.138 176.600 -0.016 0.000 1.070 226 K CA -1.811 54.462 56.287 -0.023 0.000 0.928 226 K CB 0.744 33.230 32.500 -0.024 0.000 1.039 226 K HN -0.204 nan 8.250 nan 0.000 0.480 227 P HA 0.065 nan 4.420 nan 0.000 0.272 227 P C 0.542 177.834 177.300 -0.013 0.000 1.223 227 P CA -0.300 62.794 63.100 -0.010 0.000 0.784 227 P CB 0.879 32.575 31.700 -0.005 0.000 0.923 228 G N 1.667 110.461 108.800 -0.010 0.000 2.559 228 G HA2 -0.186 3.774 3.960 0.001 0.000 0.216 228 G HA3 -0.186 3.774 3.960 0.001 0.000 0.216 228 G C 0.803 175.692 174.900 -0.017 0.000 1.126 228 G CA 0.245 45.336 45.100 -0.014 0.000 0.778 228 G HN 0.655 nan 8.290 nan 0.000 0.543 229 N N 0.369 119.062 118.700 -0.011 0.000 2.235 229 N HA 0.357 5.097 4.740 0.001 0.000 0.209 229 N C 0.677 176.183 175.510 -0.008 0.000 1.122 229 N CA 0.072 53.117 53.050 -0.009 0.000 0.845 229 N CB 0.004 38.493 38.487 0.004 0.000 1.004 229 N HN 0.172 nan 8.380 nan 0.000 0.499 230 A N 0.525 123.336 122.820 -0.015 0.000 2.483 230 A HA 0.071 4.391 4.320 0.001 0.000 0.238 230 A C 1.234 178.810 177.584 -0.013 0.000 1.070 230 A CA -0.069 51.960 52.037 -0.014 0.000 0.770 230 A CB -0.040 18.942 19.000 -0.030 0.000 1.008 230 A HN 0.525 nan 8.150 nan 0.000 0.497 231 H N 2.043 121.045 119.070 -0.114 0.000 2.353 231 H HA -0.184 4.372 4.556 0.001 0.000 0.298 231 H C 1.841 177.104 175.328 -0.107 0.000 1.103 231 H CA 2.767 58.733 56.048 -0.137 0.000 1.293 231 H CB 0.136 29.787 29.762 -0.185 0.000 1.372 231 H HN 0.821 nan 8.280 nan 0.000 0.501 232 N N 0.314 118.934 118.700 -0.134 0.000 2.457 232 N HA -0.007 4.734 4.740 0.001 0.000 0.180 232 N C 1.730 177.161 175.510 -0.132 0.000 1.050 232 N CA 1.000 53.948 53.050 -0.170 0.000 0.906 232 N CB -0.459 37.986 38.487 -0.070 0.000 0.968 232 N HN 0.457 nan 8.380 nan 0.000 0.445 233 A N 1.138 123.897 122.820 -0.101 0.000 1.874 233 A HA 0.023 4.343 4.320 0.001 0.000 0.214 233 A C 2.426 179.954 177.584 -0.094 0.000 1.189 233 A CA 1.814 53.805 52.037 -0.077 0.000 0.615 233 A CB -0.850 18.119 19.000 -0.051 0.000 0.830 233 A HN 0.273 nan 8.150 nan 0.000 0.443 234 V N -1.771 118.074 119.914 -0.115 0.000 2.719 234 V HA -0.083 4.037 4.120 0.001 0.000 0.252 234 V C 2.165 178.175 176.094 -0.141 0.000 1.065 234 V CA 2.326 64.561 62.300 -0.108 0.000 1.086 234 V CB -1.469 30.298 31.823 -0.093 0.000 0.700 234 V HN 0.644 nan 8.190 nan 0.000 0.467 235 T N -1.976 112.443 114.554 -0.225 0.000 3.067 235 T HA 0.213 4.563 4.350 0.001 0.000 0.257 235 T C 1.016 175.627 174.700 -0.150 0.000 1.105 235 T CA 0.757 62.719 62.100 -0.230 0.000 1.104 235 T CB -1.335 67.290 68.868 -0.406 0.000 0.925 235 T HN 0.877 nan 8.240 nan 0.000 0.498 236 N N 2.098 120.720 118.700 -0.130 0.000 2.521 236 N HA 0.539 5.279 4.740 0.001 0.000 0.236 236 N C 1.163 176.635 175.510 -0.063 0.000 1.067 236 N CA -0.139 52.860 53.050 -0.086 0.000 0.939 236 N CB -0.490 nan 38.487 nan 0.000 1.201 236 N HN 0.691 nan 8.380 nan 0.000 0.511 237 I N -1.286 119.253 120.570 -0.051 0.000 2.928 237 I HA 0.401 4.572 4.170 0.001 0.000 0.266 237 I C 1.054 177.158 176.117 -0.021 0.000 1.234 237 I CA 0.514 61.791 61.300 -0.039 0.000 1.483 237 I CB -0.276 37.701 38.000 -0.038 0.000 1.097 237 I HN 0.705 nan 8.210 nan 0.000 0.455 238 G N 1.488 110.280 108.800 -0.013 0.000 2.631 238 G HA2 -0.203 3.758 3.960 0.001 0.000 0.504 238 G HA3 -0.203 3.758 3.960 0.001 0.000 0.504 238 G C -0.256 174.659 174.900 0.026 0.000 1.306 238 G CA -0.275 44.827 45.100 0.003 0.000 0.897 238 G HN 0.370 nan 8.290 nan 0.000 0.520 239 D N -0.747 119.674 120.400 0.035 0.000 2.911 239 D HA -0.113 4.528 4.640 0.001 0.000 0.227 239 D C 0.706 177.065 176.300 0.098 0.000 1.164 239 D CA 2.828 56.862 54.000 0.057 0.000 0.782 239 D CB -0.900 39.928 40.800 0.048 0.000 1.094 239 D HN 1.487 nan 8.370 nan 0.000 0.425 240 D N -1.119 119.343 120.400 0.103 0.000 2.751 240 D HA -0.219 4.422 4.640 0.001 0.000 0.233 240 D C -0.643 175.826 176.300 0.282 0.000 1.149 240 D CA 0.637 54.745 54.000 0.180 0.000 0.682 240 D CB -0.858 40.085 40.800 0.238 0.000 1.068 240 D HN 0.532 nan 8.370 nan 0.000 0.429 241 L N 0.496 121.819 121.223 0.165 0.000 2.265 241 L HA 0.467 4.807 4.340 0.001 0.000 0.289 241 L C 0.679 177.607 176.870 0.097 0.000 1.033 241 L CA -0.334 54.613 54.840 0.179 0.000 0.814 241 L CB 1.322 43.439 42.059 0.097 0.000 1.203 241 L HN -0.093 nan 8.230 nan 0.000 0.423 242 K N 4.651 125.136 120.400 0.142 0.000 2.512 242 K HA 0.691 5.011 4.320 0.001 0.000 0.263 242 K C -0.995 175.661 176.600 0.093 0.000 0.966 242 K CA -0.799 55.455 56.287 -0.054 0.000 0.851 242 K CB 3.317 35.488 32.500 -0.549 0.000 1.395 242 K HN 0.501 nan 8.250 nan 0.000 0.440 243 I N -2.668 117.939 120.570 0.061 0.000 3.206 243 I HA 0.620 4.790 4.170 0.001 0.000 0.313 243 I C -0.947 175.234 176.117 0.107 0.000 1.103 243 I CA -1.212 60.175 61.300 0.144 0.000 0.985 243 I CB 1.989 40.095 38.000 0.177 0.000 1.240 243 I HN 0.169 nan 8.210 nan 0.000 0.464 244 V N 2.796 122.803 119.914 0.155 0.000 2.347 244 V HA 0.530 4.651 4.120 0.001 0.000 0.280 244 V C -0.097 176.083 176.094 0.144 0.000 1.021 244 V CA -0.435 61.940 62.300 0.124 0.000 0.847 244 V CB 0.931 32.817 31.823 0.106 0.000 0.990 244 V HN 0.667 nan 8.190 nan 0.000 0.444 245 R N 3.030 123.588 120.500 0.098 0.000 2.637 245 R HA 0.861 5.201 4.340 0.001 0.000 0.291 245 R C -0.463 175.864 176.300 0.046 0.000 0.963 245 R CA -0.534 55.589 56.100 0.039 0.000 0.901 245 R CB 2.365 32.753 30.300 0.146 0.000 1.160 245 R HN 0.745 nan 8.270 nan 0.000 0.457 246 A N 2.399 125.205 122.820 -0.023 0.000 2.320 246 A HA 0.575 4.895 4.320 0.001 0.000 0.334 246 A C -0.677 176.939 177.584 0.053 0.000 1.147 246 A CA -0.734 51.335 52.037 0.053 0.000 0.820 246 A CB 1.032 20.112 19.000 0.133 0.000 1.218 246 A HN 0.752 nan 8.150 nan 0.000 0.482 250 F N -0.324 119.567 119.950 -0.098 0.000 2.613 250 F HA 0.971 5.498 4.527 0.001 0.000 0.310 250 F C -1.348 174.541 175.800 0.148 0.000 1.085 250 F CA -1.053 57.000 58.000 0.089 0.000 0.945 250 F CB 1.697 40.777 39.000 0.134 0.000 1.298 250 F HN 0.633 nan 8.300 nan 0.000 0.455 251 A N 2.155 125.172 122.820 0.329 0.000 2.594 251 A HA 0.640 4.960 4.320 0.001 0.000 0.296 251 A C -2.094 175.508 177.584 0.031 0.000 1.056 251 A CA -0.986 51.070 52.037 0.031 0.000 0.693 251 A CB 1.454 20.384 19.000 -0.117 0.000 1.278 251 A HN 0.769 nan 8.150 nan 0.000 0.408 252 N N 2.098 120.746 118.700 -0.088 0.000 2.776 252 N HA 0.192 4.933 4.740 0.001 0.000 0.245 252 N C 0.982 176.376 175.510 -0.193 0.000 1.121 252 N CA 0.403 53.403 53.050 -0.083 0.000 0.852 252 N CB 1.462 39.941 38.487 -0.013 0.000 1.142 252 N HN 0.841 nan 8.380 nan 0.000 0.514 253 T N -2.299 112.107 114.554 -0.246 0.000 2.881 253 T HA -0.200 4.151 4.350 0.001 0.000 0.270 253 T C 1.992 176.636 174.700 -0.094 0.000 1.068 253 T CA 1.576 63.508 62.100 -0.280 0.000 1.131 253 T CB -0.091 68.681 68.868 -0.160 0.000 0.871 253 T HN 0.323 nan 8.240 nan 0.000 0.479 254 S N 1.783 117.449 115.700 -0.056 0.000 2.419 254 S HA -0.040 4.430 4.470 0.001 0.000 0.233 254 S C 1.786 176.385 174.600 -0.002 0.000 1.016 254 S CA 0.621 58.812 58.200 -0.014 0.000 0.974 254 S CB -0.453 62.741 63.200 -0.010 0.000 0.786 254 S HN 0.656 nan 8.310 nan 0.000 0.492 255 K N 0.543 120.933 120.400 -0.017 0.000 2.372 255 K HA 0.324 4.644 4.320 0.001 0.000 0.200 255 K C 0.997 177.611 176.600 0.023 0.000 1.022 255 K CA 0.292 56.582 56.287 0.006 0.000 1.125 255 K CB 0.136 32.639 32.500 0.005 0.000 0.855 255 K HN 0.485 nan 8.250 nan 0.000 0.524 256 G N 2.385 111.196 108.800 0.018 0.000 2.198 256 G HA2 -0.290 3.670 3.960 0.001 0.000 0.260 256 G HA3 -0.290 3.670 3.960 0.001 0.000 0.260 256 G C -0.594 174.372 174.900 0.111 0.000 1.025 256 G CA 0.134 45.311 45.100 0.129 0.000 0.769 256 G HN 0.412 nan 8.290 nan 0.000 0.507 257 E N -0.428 119.701 120.200 -0.118 0.000 2.109 257 E HA 0.560 4.910 4.350 0.001 0.000 0.278 257 E C -0.883 175.536 176.600 -0.301 0.000 0.954 257 E CA -0.563 55.792 56.400 -0.074 0.000 0.779 257 E CB 0.848 30.537 29.700 -0.017 0.000 1.093 257 E HN 0.388 nan 8.360 nan 0.000 0.401 258 Y N 0.872 121.141 120.300 -0.050 0.000 2.361 258 Y HA 0.620 5.170 4.550 0.001 0.000 0.337 258 Y C 0.559 176.300 175.900 -0.264 0.000 0.965 258 Y CA -0.809 57.218 58.100 -0.121 0.000 1.091 258 Y CB 2.487 40.929 38.460 -0.029 0.000 1.182 258 Y HN 0.570 nan 8.280 nan 0.000 0.450 259 G N 0.482 108.957 108.800 -0.541 0.000 2.694 259 G HA2 0.621 4.582 3.960 0.001 0.000 0.290 259 G HA3 0.621 4.582 3.960 0.001 0.000 0.290 259 G C -1.501 172.988 174.900 -0.684 0.000 1.386 259 G CA -0.925 43.607 45.100 -0.946 0.000 0.872 259 G HN 0.344 nan 8.290 nan 0.000 0.475 260 T N 0.344 114.764 114.554 -0.224 0.000 2.812 260 T HA 0.363 4.714 4.350 0.001 0.000 0.282 260 T C -1.564 173.381 174.700 0.409 0.000 0.990 260 T CA -0.145 62.048 62.100 0.154 0.000 0.960 260 T CB 1.238 70.231 68.868 0.207 0.000 0.948 260 T HN 0.365 nan 8.240 nan 0.000 0.438 261 Y N 4.158 124.654 120.300 0.326 0.000 2.518 261 Y HA 0.493 5.043 4.550 0.001 0.000 0.344 261 Y C -0.519 175.341 175.900 -0.067 0.000 0.982 261 Y CA -1.735 56.377 58.100 0.020 0.000 1.234 261 Y CB 0.089 38.307 38.460 -0.403 0.000 1.114 261 Y HN 0.638 nan 8.280 nan 0.000 0.515 262 F N 7.781 127.673 119.950 -0.096 0.000 2.456 262 F HA 0.475 5.002 4.527 0.001 0.000 0.358 262 F C -0.895 174.840 175.800 -0.109 0.000 1.095 262 F CA -0.566 57.429 58.000 -0.009 0.000 1.216 262 F CB 0.301 39.380 39.000 0.133 0.000 1.125 262 F HN 0.437 nan 8.300 nan 0.000 0.549 263 I N 5.511 125.505 120.570 -0.960 0.000 2.571 263 I HA 0.607 4.777 4.170 0.001 0.000 0.289 263 I C -0.993 174.526 176.117 -0.997 0.000 1.115 263 I CA -0.398 60.392 61.300 -0.850 0.000 1.045 263 I CB 1.607 39.340 38.000 -0.445 0.000 1.238 263 I HN 0.742 nan 8.210 nan 0.000 0.424 264 G N 6.360 114.682 108.800 -0.796 0.000 2.702 264 G HA2 0.507 4.467 3.960 0.001 0.000 0.295 264 G HA3 0.507 4.467 3.960 0.001 0.000 0.295 264 G C -1.902 172.929 174.900 -0.115 0.000 1.446 264 G CA -0.278 44.634 45.100 -0.313 0.000 0.983 264 G HN 0.481 nan 8.290 nan 0.000 0.520 265 Y N 1.137 121.471 120.300 0.057 0.000 2.320 265 Y HA 0.617 5.167 4.550 0.001 0.000 0.334 265 Y C 0.625 176.613 175.900 0.147 0.000 1.055 265 Y CA -0.147 58.014 58.100 0.102 0.000 1.143 265 Y CB 2.238 40.725 38.460 0.045 0.000 1.193 265 Y HN 0.753 nan 8.280 nan 0.000 0.477 266 A N 0.835 123.865 122.820 0.349 0.000 2.486 266 A HA 0.473 4.793 4.320 0.001 0.000 0.300 266 A C 0.620 178.400 177.584 0.327 0.000 1.048 266 A CA -0.255 51.970 52.037 0.312 0.000 0.696 266 A CB 0.983 20.165 19.000 0.302 0.000 1.278 266 A HN 0.793 nan 8.150 nan 0.000 0.405 267 S N 0.485 116.330 115.700 0.241 0.000 2.419 267 S HA 0.027 4.498 4.470 0.001 0.000 0.233 267 S C 0.840 175.642 174.600 0.337 0.000 1.016 267 S CA 1.677 60.002 58.200 0.208 0.000 0.974 267 S CB -0.176 63.070 63.200 0.076 0.000 0.786 267 S HN 1.572 nan 8.310 nan 0.000 0.492 268 T N -0.152 114.572 114.554 0.283 0.000 2.991 268 T HA 0.458 4.809 4.350 0.001 0.000 0.303 268 T C -0.237 174.502 174.700 0.066 0.000 1.015 268 T CA -0.811 61.391 62.100 0.171 0.000 1.007 268 T CB 0.833 69.744 68.868 0.071 0.000 1.034 268 T HN 0.109 nan 8.240 nan 0.000 0.446 269 F N 4.468 124.195 119.950 -0.371 0.000 2.333 269 F HA 0.013 4.540 4.527 0.001 0.000 0.300 269 F C 2.434 178.113 175.800 -0.202 0.000 1.083 269 F CA 1.943 59.758 58.000 -0.308 0.000 1.395 269 F CB -0.258 38.431 39.000 -0.518 0.000 1.056 269 F HN 0.713 nan 8.300 nan 0.000 0.529 270 S N -1.495 114.041 115.700 -0.273 0.000 2.400 270 S HA -0.225 4.245 4.470 0.001 0.000 0.232 270 S C 1.989 176.430 174.600 -0.264 0.000 1.025 270 S CA 1.782 59.816 58.200 -0.277 0.000 0.993 270 S CB -1.235 61.882 63.200 -0.138 0.000 0.808 270 S HN 0.423 nan 8.310 nan 0.000 0.478 271 T N 2.177 116.626 114.554 -0.176 0.000 2.737 271 T HA -0.050 4.300 4.350 0.001 0.000 0.265 271 T C 2.028 176.618 174.700 -0.182 0.000 1.038 271 T CA 1.870 63.902 62.100 -0.113 0.000 1.144 271 T CB -0.970 67.897 68.868 -0.002 0.000 0.866 271 T HN 0.608 nan 8.240 nan 0.000 0.434 272 T N 1.654 116.056 114.554 -0.253 0.000 2.720 272 T HA -0.106 4.244 4.350 0.001 0.000 0.268 272 T C 2.025 176.410 174.700 -0.525 0.000 1.037 272 T CA 1.207 63.127 62.100 -0.300 0.000 1.144 272 T CB -0.167 68.572 68.868 -0.216 0.000 0.864 272 T HN 0.293 nan 8.240 nan 0.000 0.444 273 R N 0.939 120.937 120.500 -0.836 0.000 2.081 273 R HA 0.018 4.358 4.340 0.001 0.000 0.235 273 R C 1.573 177.686 176.300 -0.312 0.000 1.131 273 R CA 0.716 56.414 56.100 -0.670 0.000 0.960 273 R CB -0.009 29.857 30.300 -0.723 0.000 0.856 273 R HN 0.248 nan 8.270 nan 0.000 0.436 277 E N 1.091 121.322 120.200 0.051 0.000 2.058 277 E HA -0.113 4.238 4.350 0.001 0.000 0.194 277 E C 0.374 177.014 176.600 0.066 0.000 0.997 277 E CA 1.114 57.548 56.400 0.058 0.000 0.801 277 E CB -0.009 29.687 29.700 -0.006 0.000 0.746 277 E HN 0.320 nan 8.360 nan 0.000 0.450 281 I N -0.057 120.634 120.570 0.203 0.000 2.556 281 I HA 0.452 4.623 4.170 0.001 0.000 0.251 281 I C 0.911 177.062 176.117 0.058 0.000 1.105 281 I CA 1.114 62.477 61.300 0.105 0.000 1.436 281 I CB 0.060 38.102 38.000 0.070 0.000 1.139 281 I HN 0.209 nan 8.210 nan 0.000 0.438 282 G N 0.933 109.759 108.800 0.044 0.000 2.784 282 G HA2 -0.119 3.842 3.960 0.001 0.000 0.686 282 G HA3 -0.119 3.842 3.960 0.001 0.000 0.686 282 G C -0.478 174.425 174.900 0.006 0.000 1.156 282 G CA -0.346 44.764 45.100 0.016 0.000 0.757 282 G HN 0.162 nan 8.290 nan 0.000 0.642 283 S N 3.445 119.142 115.700 -0.005 0.000 2.667 283 S HA 0.761 5.231 4.470 0.001 0.000 0.304 283 S C -1.233 173.361 174.600 -0.011 0.000 1.135 283 S CA -0.581 57.614 58.200 -0.009 0.000 1.125 283 S CB 1.147 64.338 63.200 -0.015 0.000 0.996 283 S HN 0.779 nan 8.310 nan 0.000 0.474 284 P HA 0.303 nan 4.420 nan 0.000 0.275 284 P C -0.402 176.896 177.300 -0.004 0.000 1.266 284 P CA -0.509 62.587 63.100 -0.007 0.000 0.793 284 P CB 0.363 32.059 31.700 -0.007 0.000 1.074 285 A N -0.065 122.753 122.820 -0.003 0.000 2.566 285 A HA 0.368 4.688 4.320 0.001 0.000 0.245 285 A C 1.434 179.016 177.584 -0.002 0.000 1.056 285 A CA 0.951 52.988 52.037 -0.000 0.000 0.757 285 A CB -1.596 17.402 19.000 -0.003 0.000 0.979 285 A HN 0.948 nan 8.150 nan 0.000 0.508 286 G N 1.910 110.710 108.800 0.001 0.000 2.232 286 G HA2 -0.265 3.695 3.960 0.001 0.000 0.226 286 G HA3 -0.265 3.695 3.960 0.001 0.000 0.226 286 G C 0.543 175.444 174.900 0.001 0.000 0.996 286 G CA 0.472 45.569 45.100 -0.004 0.000 0.626 286 G HN 1.172 nan 8.290 nan 0.000 0.509 287 N N 2.356 121.057 118.700 0.002 0.000 3.243 287 N HA 0.357 5.097 4.740 0.001 0.000 0.310 287 N C 0.915 176.425 175.510 0.001 0.000 1.313 287 N CA 0.967 54.017 53.050 0.000 0.000 1.204 287 N CB -0.424 38.060 38.487 -0.005 0.000 1.483 287 N HN 0.673 nan 8.380 nan 0.000 0.553 288 T N -2.121 112.441 114.554 0.013 0.000 2.868 288 T HA 0.074 4.424 4.350 0.001 0.000 0.292 288 T C 0.240 174.931 174.700 -0.016 0.000 1.028 288 T CA -0.874 61.232 62.100 0.011 0.000 1.059 288 T CB 0.804 69.717 68.868 0.074 0.000 0.991 288 T HN 0.158 nan 8.240 nan 0.000 0.531 289 D N 0.191 120.545 120.400 -0.076 0.000 2.451 289 D HA -0.028 4.612 4.640 0.001 0.000 0.254 289 D C 1.217 177.478 176.300 -0.065 0.000 1.204 289 D CA -0.016 53.934 54.000 -0.083 0.000 0.896 289 D CB 0.522 41.235 40.800 -0.144 0.000 1.136 289 D HN 0.684 nan 8.370 nan 0.000 0.499 290 R N 3.353 123.851 120.500 -0.004 0.000 2.152 290 R HA -0.146 4.194 4.340 0.001 0.000 0.232 290 R C 1.917 178.262 176.300 0.074 0.000 1.117 290 R CA 0.563 56.694 56.100 0.050 0.000 0.981 290 R CB -0.087 30.268 30.300 0.091 0.000 0.870 290 R HN 0.429 nan 8.270 nan 0.000 0.451 291 L N 0.872 122.084 121.223 -0.019 0.000 2.275 291 L HA -0.072 4.268 4.340 0.001 0.000 0.215 291 L C 1.540 178.313 176.870 -0.161 0.000 1.119 291 L CA 1.449 56.233 54.840 -0.092 0.000 0.790 291 L CB -0.123 41.711 42.059 -0.375 0.000 0.919 291 L HN 0.231 nan 8.230 nan 0.000 0.443 292 L N -0.904 120.133 121.223 -0.310 0.000 2.465 292 L HA -0.116 4.225 4.340 0.001 0.000 0.224 292 L C 1.466 177.944 176.870 -0.652 0.000 1.145 292 L CA 0.367 54.853 54.840 -0.591 0.000 0.834 292 L CB -0.625 40.866 42.059 -0.946 0.000 0.944 292 L HN 0.220 nan 8.230 nan 0.000 0.451 293 D N -0.214 119.979 120.400 -0.346 0.000 2.348 293 D HA -0.081 4.559 4.640 0.001 0.000 0.216 293 D C 1.119 177.000 176.300 -0.699 0.000 0.970 293 D CA 1.194 54.947 54.000 -0.411 0.000 0.889 293 D CB 0.173 40.702 40.800 -0.452 0.000 0.912 293 D HN 0.328 nan 8.370 nan 0.000 0.524 294 F N -0.511 119.390 119.950 -0.082 0.000 2.781 294 F HA 0.246 4.773 4.527 0.001 0.000 0.322 294 F C 0.130 175.917 175.800 -0.023 0.000 1.108 294 F CA -0.250 57.737 58.000 -0.022 0.000 1.179 294 F CB 0.752 39.745 39.000 -0.011 0.000 1.072 294 F HN -0.355 nan 8.300 nan 0.000 0.545 295 S N -0.206 115.498 115.700 0.007 0.000 2.619 295 S HA 0.536 5.007 4.470 0.001 0.000 0.280 295 S C -0.472 174.126 174.600 -0.003 0.000 1.150 295 S CA -0.645 57.541 58.200 -0.023 0.000 0.978 295 S CB 1.942 65.057 63.200 -0.142 0.000 1.041 295 S HN -0.054 nan 8.310 nan 0.000 0.485 296 T N 2.605 117.189 114.554 0.049 0.000 2.786 296 T HA 0.625 4.975 4.350 0.001 0.000 0.283 296 T C 0.089 174.792 174.700 0.006 0.000 0.992 296 T CA -0.454 61.680 62.100 0.057 0.000 0.954 296 T CB 1.340 70.225 68.868 0.028 0.000 0.934 296 T HN 0.773 nan 8.240 nan 0.000 0.440 297 A N 3.247 126.024 122.820 -0.073 0.000 2.409 297 A HA 0.516 4.837 4.320 0.001 0.000 0.267 297 A C 1.147 178.595 177.584 -0.227 0.000 1.127 297 A CA -0.455 51.319 52.037 -0.439 0.000 0.795 297 A CB -0.512 18.243 19.000 -0.408 0.000 1.061 297 A HN 1.030 nan 8.150 nan 0.000 0.502 298 I N 0.457 120.876 120.570 -0.252 0.000 4.227 298 I HA 0.258 4.428 4.170 0.001 0.000 0.334 298 I C 0.501 176.519 176.117 -0.165 0.000 1.341 298 I CA 0.390 61.601 61.300 -0.148 0.000 1.123 298 I CB 0.271 38.218 38.000 -0.089 0.000 1.097 298 I HN 0.516 nan 8.210 nan 0.000 0.399 299 T N -1.496 112.906 114.554 -0.253 0.000 2.883 299 T HA 0.829 5.179 4.350 0.001 0.000 0.296 299 T C -0.257 174.256 174.700 -0.311 0.000 1.117 299 T CA -0.450 61.506 62.100 -0.241 0.000 1.006 299 T CB 1.925 70.638 68.868 -0.258 0.000 1.191 299 T HN 0.278 nan 8.240 nan 0.000 0.508 300 G N 0.798 109.435 108.800 -0.272 0.000 2.334 300 G HA2 0.545 4.505 3.960 0.001 0.000 0.290 300 G HA3 0.545 4.505 3.960 0.001 0.000 0.290 300 G C -1.158 173.544 174.900 -0.330 0.000 1.310 300 G CA -0.663 44.196 45.100 -0.401 0.000 1.308 300 G HN 0.888 nan 8.290 nan 0.000 0.612 301 T N 1.678 115.832 114.554 -0.666 0.000 2.993 301 T HA 0.525 4.875 4.350 0.001 0.000 0.312 301 T C -1.055 173.340 174.700 -0.509 0.000 1.115 301 T CA -0.612 61.222 62.100 -0.444 0.000 1.027 301 T CB 2.097 70.724 68.868 -0.403 0.000 1.116 301 T HN 0.671 nan 8.240 nan 0.000 0.464 302 L N 3.258 124.266 121.223 -0.358 0.000 2.307 302 L HA 0.831 5.171 4.340 0.001 0.000 0.282 302 L C -1.727 174.824 176.870 -0.531 0.000 1.051 302 L CA -0.264 54.403 54.840 -0.288 0.000 0.804 302 L CB 0.114 41.921 42.059 -0.420 0.000 1.197 302 L HN 0.598 nan 8.230 nan 0.000 0.431 303 F N 4.313 124.241 119.950 -0.036 0.000 2.588 303 F HA 0.455 4.983 4.527 0.001 0.000 0.314 303 F C -0.751 175.099 175.800 0.083 0.000 1.069 303 F CA -0.573 57.437 58.000 0.016 0.000 0.931 303 F CB 1.620 40.582 39.000 -0.065 0.000 1.260 303 F HN 0.340 nan 8.300 nan 0.000 0.465 304 F N 2.624 122.658 119.950 0.139 0.000 2.415 304 F HA 0.694 5.222 4.527 0.001 0.000 0.348 304 F C -0.976 174.865 175.800 0.069 0.000 1.119 304 F CA -1.271 56.696 58.000 -0.055 0.000 1.069 304 F CB 0.991 39.792 39.000 -0.331 0.000 1.124 304 F HN 0.120 nan 8.300 nan 0.000 0.472 305 V N 8.967 128.461 119.914 -0.699 0.000 2.294 305 V HA 0.329 4.450 4.120 0.001 0.000 0.272 305 V C -2.057 173.445 176.094 -0.986 0.000 1.027 305 V CA -1.700 60.246 62.300 -0.589 0.000 0.823 305 V CB 0.575 32.268 31.823 -0.217 0.000 1.030 305 V HN 0.621 nan 8.190 nan 0.000 0.457 306 P HA 0.179 nan 4.420 nan 0.000 0.274 306 P C 0.190 177.314 177.300 -0.294 0.000 1.237 306 P CA -0.078 62.662 63.100 -0.600 0.000 0.793 306 P CB 0.739 32.377 31.700 -0.105 0.000 0.977 307 S N 1.144 116.754 115.700 -0.151 0.000 2.569 307 S HA -0.029 4.442 4.470 0.001 0.000 0.274 307 S C 0.932 175.520 174.600 -0.020 0.000 1.353 307 S CA 0.117 58.261 58.200 -0.093 0.000 1.023 307 S CB -0.335 62.863 63.200 -0.004 0.000 0.876 307 S HN 0.322 nan 8.310 nan 0.000 0.540 308 Y N 0.928 121.278 120.300 0.085 0.000 2.165 308 Y HA -0.117 4.433 4.550 0.001 0.000 0.286 308 Y C 2.354 178.319 175.900 0.108 0.000 1.155 308 Y CA 1.865 60.038 58.100 0.122 0.000 1.164 308 Y CB -0.717 37.822 38.460 0.132 0.000 0.978 308 Y HN 0.651 nan 8.280 nan 0.000 0.513 309 D N -0.325 120.238 120.400 0.271 0.000 2.092 309 D HA -0.175 4.465 4.640 0.001 0.000 0.193 309 D C 2.239 178.609 176.300 0.117 0.000 0.994 309 D CA 1.216 55.336 54.000 0.199 0.000 0.828 309 D CB -0.576 40.391 40.800 0.278 0.000 0.963 309 D HN 0.235 nan 8.370 nan 0.000 0.450 310 L N 0.575 121.836 121.223 0.063 0.000 2.056 310 L HA -0.082 4.258 4.340 0.001 0.000 0.207 310 L C 2.144 179.034 176.870 0.033 0.000 1.078 310 L CA 1.209 56.068 54.840 0.032 0.000 0.749 310 L CB -0.847 41.248 42.059 0.061 0.000 0.901 310 L HN -0.008 nan 8.230 nan 0.000 0.433 311 L N 0.100 121.368 121.223 0.076 0.000 2.043 311 L HA -0.121 4.219 4.340 0.001 0.000 0.212 311 L C 2.370 179.297 176.870 0.094 0.000 1.075 311 L CA 2.199 57.095 54.840 0.093 0.000 0.752 311 L CB -1.451 40.712 42.059 0.174 0.000 0.891 311 L HN 0.368 nan 8.230 nan 0.000 0.432 312 G N -1.522 107.355 108.800 0.129 0.000 2.418 312 G HA2 -0.257 3.703 3.960 0.001 0.000 0.217 312 G HA3 -0.257 3.703 3.960 0.001 0.000 0.217 312 G C 1.455 176.386 174.900 0.051 0.000 1.158 312 G CA 0.797 45.962 45.100 0.109 0.000 0.771 312 G HN 0.530 nan 8.290 nan 0.000 0.545 313 E N 0.075 120.287 120.200 0.019 0.000 2.077 313 E HA -0.038 4.312 4.350 0.001 0.000 0.193 313 E C 2.575 179.129 176.600 -0.076 0.000 0.989 313 E CA 0.475 56.864 56.400 -0.019 0.000 0.800 313 E CB -0.207 29.477 29.700 -0.027 0.000 0.746 313 E HN 0.396 nan 8.360 nan 0.000 0.452 314 L N 0.123 121.243 121.223 -0.171 0.000 2.127 314 L HA -0.124 4.217 4.340 0.001 0.000 0.211 314 L C 2.398 179.226 176.870 -0.072 0.000 1.089 314 L CA 1.141 55.767 54.840 -0.356 0.000 0.757 314 L CB -0.448 41.167 42.059 -0.740 0.000 0.899 314 L HN 0.217 nan 8.230 nan 0.000 0.434 315 G N -1.000 107.808 108.800 0.013 0.000 2.813 315 G HA2 -0.010 3.951 3.960 0.001 0.000 0.209 315 G HA3 -0.010 3.951 3.960 0.001 0.000 0.209 315 G C 0.636 175.575 174.900 0.065 0.000 1.150 315 G CA -0.259 44.890 45.100 0.083 0.000 0.785 315 G HN 0.329 nan 8.290 nan 0.000 0.535 316 E N 0.000 120.224 120.200 0.039 0.000 2.725 316 E HA 0.000 4.350 4.350 0.001 0.000 0.291 316 E CA 0.000 56.420 56.400 0.034 0.000 0.976 316 E CB 0.000 29.713 29.700 0.021 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440