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 3bb7_1_A DATA FIRST_RESID 39 DATA SEQUENCE ANQLRELKQT HTYTVFGYTD GGFAVISADD LAPELLGVSE SNFVETDNPS DATA SEQUENCE FKWWLKAIDE VITNAVKSNK PLNVIKPDPS KYAAEVSTLL TTTWGQQMPY DATA SEQUENCE NKLLPKTKKG RLITGAVATA TAQVLNYFKY PVRGIGSHTV HYPANDPSGV DATA SEQUENCE AISADFGNTT YDWANMKDNY SGNYTEAEAN AVATLMLHCG VASEMQYGGP DATA SEQUENCE NEGSGAYMTD CAAGLRTYFG FTDAEYITRA NYTDEQWMDI VFSELTKGHP DATA SEQUENCE LIYGGVXXXX XXXDAGHAFV IDGYNKAGLV SVNWGWNGDV DGYYKIDLLN DATA SEQUENCE PGNMYSFTAE QDMVRGVYGK P 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.564 177.584 -0.033 0.000 1.274 39 A CA 0.000 52.018 52.037 -0.031 0.000 0.836 39 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 40 N N 1.527 120.189 118.700 -0.063 0.000 2.468 40 N HA 0.322 5.072 4.740 0.016 0.000 0.265 40 N C 0.164 175.645 175.510 -0.049 0.000 1.199 40 N CA 0.681 53.686 53.050 -0.076 0.000 0.928 40 N CB 0.448 38.819 38.487 -0.193 0.000 1.059 40 N HN 0.732 nan 8.380 nan 0.000 0.467 41 Q N 1.759 121.568 119.800 0.015 0.000 2.359 41 Q HA 0.514 4.864 4.340 0.016 0.000 0.275 41 Q C -1.226 174.844 176.000 0.117 0.000 1.082 41 Q CA -0.968 54.858 55.803 0.037 0.000 0.849 41 Q CB 1.925 30.686 28.738 0.039 0.000 1.377 41 Q HN 0.375 nan 8.270 nan 0.000 0.452 42 L N 1.494 122.767 121.223 0.083 0.000 2.317 42 L HA 0.462 4.812 4.340 0.016 0.000 0.281 42 L C -0.686 176.319 176.870 0.225 0.000 1.024 42 L CA -0.304 54.617 54.840 0.135 0.000 0.810 42 L CB 1.186 43.136 42.059 -0.182 0.000 1.240 42 L HN 0.354 nan 8.230 nan 0.000 0.427 43 R N 2.462 123.170 120.500 0.346 0.000 2.409 43 R HA 0.265 4.615 4.340 0.016 0.000 0.313 43 R C -0.543 175.940 176.300 0.306 0.000 0.953 43 R CA -0.670 55.605 56.100 0.292 0.000 0.849 43 R CB 1.630 32.035 30.300 0.175 0.000 1.171 43 R HN 0.623 nan 8.270 nan 0.000 0.458 44 E N 3.844 124.178 120.200 0.224 0.000 2.415 44 E HA -0.023 4.336 4.350 0.016 0.000 0.260 44 E C 0.190 176.703 176.600 -0.145 0.000 1.016 44 E CA 0.124 56.419 56.400 -0.176 0.000 0.924 44 E CB 0.611 30.197 29.700 -0.191 0.000 0.961 44 E HN 0.516 nan 8.360 nan 0.000 0.459 45 L N 3.852 124.931 121.223 -0.240 0.000 2.362 45 L HA 0.273 4.623 4.340 0.016 0.000 0.204 45 L C 0.876 177.626 176.870 -0.200 0.000 1.060 45 L CA 0.280 55.010 54.840 -0.183 0.000 0.827 45 L CB 0.249 42.164 42.059 -0.241 0.000 1.027 45 L HN 0.390 nan 8.230 nan 0.000 0.474 46 K N 0.034 120.262 120.400 -0.287 0.000 2.523 46 K HA 0.388 4.717 4.320 0.016 0.000 0.257 46 K C -1.521 174.928 176.600 -0.252 0.000 0.932 46 K CA -0.492 55.662 56.287 -0.222 0.000 0.812 46 K CB 2.446 34.829 32.500 -0.196 0.000 1.326 46 K HN -0.178 nan 8.250 nan 0.000 0.433 47 Q N 1.995 121.659 119.800 -0.227 0.000 2.289 47 Q HA 0.404 4.754 4.340 0.016 0.000 0.270 47 Q C -1.302 174.503 176.000 -0.325 0.000 1.038 47 Q CA -0.595 55.049 55.803 -0.265 0.000 0.812 47 Q CB 2.111 30.727 28.738 -0.204 0.000 1.300 47 Q HN 0.816 nan 8.270 nan 0.000 0.427 48 T N -0.929 113.328 114.554 -0.494 0.000 2.762 48 T HA 0.356 4.716 4.350 0.016 0.000 0.272 48 T C 0.602 175.125 174.700 -0.295 0.000 0.982 48 T CA -0.458 61.318 62.100 -0.539 0.000 1.013 48 T CB 0.594 68.948 68.868 -0.857 0.000 1.309 48 T HN 0.651 nan 8.240 nan 0.000 0.572 49 H N 0.121 119.020 119.070 -0.285 0.000 2.546 49 H HA 0.153 4.719 4.556 0.016 0.000 0.277 49 H C 2.133 177.362 175.328 -0.166 0.000 1.004 49 H CA 1.697 57.635 56.048 -0.183 0.000 1.231 49 H CB -0.387 29.296 29.762 -0.132 0.000 1.382 49 H HN 0.858 nan 8.280 nan 0.000 0.580 50 T N -2.999 111.476 114.554 -0.131 0.000 2.955 50 T HA 0.122 4.482 4.350 0.016 0.000 0.251 50 T C 0.219 174.922 174.700 0.005 0.000 1.002 50 T CA -0.157 61.908 62.100 -0.060 0.000 0.970 50 T CB 0.170 69.019 68.868 -0.033 0.000 1.091 50 T HN 0.265 nan 8.240 nan 0.000 0.495 51 Y N -0.162 120.102 120.300 -0.060 0.000 2.597 51 Y HA 0.784 5.344 4.550 0.017 0.000 0.340 51 Y C -1.343 174.512 175.900 -0.075 0.000 1.097 51 Y CA -1.475 56.597 58.100 -0.047 0.000 1.037 51 Y CB 1.157 39.576 38.460 -0.068 0.000 1.305 51 Y HN -0.112 nan 8.280 nan 0.000 0.463 52 T N 2.063 116.720 114.554 0.171 0.000 2.881 52 T HA 0.529 4.889 4.350 0.016 0.000 0.290 52 T C -1.300 173.370 174.700 -0.050 0.000 1.000 52 T CA -0.716 61.325 62.100 -0.097 0.000 0.978 52 T CB 1.744 70.417 68.868 -0.325 0.000 0.997 52 T HN 0.622 nan 8.240 nan 0.000 0.443 53 V N 4.001 123.801 119.914 -0.191 0.000 2.406 53 V HA 0.487 4.617 4.120 0.016 0.000 0.272 53 V C -0.786 175.106 176.094 -0.337 0.000 1.043 53 V CA -0.447 61.733 62.300 -0.200 0.000 0.915 53 V CB 0.137 31.662 31.823 -0.495 0.000 0.988 53 V HN 0.773 nan 8.190 nan 0.000 0.466 54 F N 2.461 122.390 119.950 -0.035 0.000 2.482 54 F HA 0.678 5.214 4.527 0.016 0.000 0.331 54 F C 0.929 176.696 175.800 -0.056 0.000 1.115 54 F CA -0.497 57.483 58.000 -0.033 0.000 0.955 54 F CB 1.844 40.852 39.000 0.013 0.000 1.136 54 F HN 0.570 nan 8.300 nan 0.000 0.452 55 G N 2.061 110.969 108.800 0.179 0.000 2.444 55 G HA2 0.296 4.266 3.960 0.016 0.000 0.268 55 G HA3 0.296 4.266 3.960 0.016 0.000 0.268 55 G C -1.583 173.453 174.900 0.227 0.000 1.203 55 G CA -0.183 45.014 45.100 0.162 0.000 0.835 55 G HN 0.386 nan 8.290 nan 0.000 0.543 56 Y N 0.453 120.869 120.300 0.193 0.000 2.323 56 Y HA 0.252 4.811 4.550 0.016 0.000 0.331 56 Y C 2.054 178.013 175.900 0.098 0.000 1.092 56 Y CA -0.899 57.272 58.100 0.119 0.000 1.150 56 Y CB 1.714 40.228 38.460 0.090 0.000 1.200 56 Y HN 0.677 nan 8.280 nan 0.000 0.472 57 T N -2.785 111.908 114.554 0.232 0.000 2.929 57 T HA -0.136 4.223 4.350 0.016 0.000 0.271 57 T C 0.878 175.644 174.700 0.110 0.000 1.085 57 T CA 1.540 63.724 62.100 0.139 0.000 1.125 57 T CB -0.010 68.912 68.868 0.089 0.000 0.874 57 T HN 0.455 nan 8.240 nan 0.000 0.494 58 D N 1.721 122.179 120.400 0.098 0.000 2.349 58 D HA 0.337 4.987 4.640 0.016 0.000 0.224 58 D C 1.163 177.527 176.300 0.108 0.000 1.029 58 D CA 0.991 55.030 54.000 0.065 0.000 0.879 58 D CB -0.018 40.782 40.800 -0.000 0.000 0.906 58 D HN 0.775 nan 8.370 nan 0.000 0.528 59 G N -1.015 107.893 108.800 0.179 0.000 2.617 59 G HA2 0.434 4.404 3.960 0.016 0.000 0.686 59 G HA3 0.434 4.404 3.960 0.016 0.000 0.686 59 G C 0.184 175.252 174.900 0.280 0.000 1.214 59 G CA -0.502 44.714 45.100 0.194 0.000 0.796 59 G HN 0.689 nan 8.290 nan 0.000 0.654 60 G N -0.715 108.246 108.800 0.268 0.000 2.685 60 G HA2 0.542 4.512 3.960 0.016 0.000 0.387 60 G HA3 0.542 4.512 3.960 0.016 0.000 0.387 60 G C -0.261 174.768 174.900 0.215 0.000 1.324 60 G CA 0.395 45.652 45.100 0.262 0.000 0.878 60 G HN 2.565 nan 8.290 nan 0.000 0.527 61 F N -2.530 117.300 119.950 -0.201 0.000 2.711 61 F HA 0.954 5.490 4.527 0.016 0.000 0.313 61 F C -0.172 175.286 175.800 -0.571 0.000 1.141 61 F CA -0.681 57.031 58.000 -0.481 0.000 0.941 61 F CB 1.089 40.021 39.000 -0.114 0.000 1.349 61 F HN 1.813 nan 8.300 nan 0.000 0.464 62 A N 0.874 123.484 122.820 -0.350 0.000 2.469 62 A HA 0.828 5.158 4.320 0.016 0.000 0.299 62 A C -1.879 175.844 177.584 0.232 0.000 1.098 62 A CA -0.948 51.004 52.037 -0.142 0.000 0.737 62 A CB 1.810 20.764 19.000 -0.077 0.000 1.312 62 A HN 0.933 nan 8.150 nan 0.000 0.414 63 V N 2.633 122.700 119.914 0.255 0.000 2.384 63 V HA 0.475 4.604 4.120 0.016 0.000 0.287 63 V C -0.749 175.520 176.094 0.293 0.000 1.020 63 V CA -0.401 62.101 62.300 0.336 0.000 0.850 63 V CB 1.102 33.198 31.823 0.455 0.000 0.987 63 V HN 0.648 nan 8.190 nan 0.000 0.436 64 I N 4.060 124.819 120.570 0.315 0.000 2.498 64 I HA 0.490 4.670 4.170 0.016 0.000 0.290 64 I C 0.420 176.690 176.117 0.255 0.000 1.032 64 I CA -0.095 61.381 61.300 0.292 0.000 1.073 64 I CB 2.259 40.506 38.000 0.411 0.000 1.251 64 I HN 0.758 nan 8.210 nan 0.000 0.426 65 S N 4.349 120.162 115.700 0.188 0.000 2.730 65 S HA 0.895 5.375 4.470 0.016 0.000 0.284 65 S C -0.155 174.518 174.600 0.121 0.000 1.153 65 S CA -0.540 57.746 58.200 0.144 0.000 0.995 65 S CB 2.262 65.524 63.200 0.103 0.000 1.058 65 S HN 0.822 nan 8.310 nan 0.000 0.552 66 A N 1.091 123.963 122.820 0.087 0.000 3.007 66 A HA 0.625 4.954 4.320 0.016 0.000 0.314 66 A C -0.899 176.711 177.584 0.044 0.000 1.153 66 A CA -0.491 51.587 52.037 0.069 0.000 0.780 66 A CB 0.124 19.169 19.000 0.075 0.000 1.258 66 A HN 0.820 nan 8.150 nan 0.000 0.460 67 D N 0.605 121.029 120.400 0.040 0.000 2.803 67 D HA 0.114 4.764 4.640 0.016 0.000 0.218 67 D C -0.532 175.784 176.300 0.027 0.000 1.245 67 D CA -0.329 53.688 54.000 0.027 0.000 0.821 67 D CB 1.810 42.624 40.800 0.024 0.000 1.626 67 D HN 0.312 nan 8.370 nan 0.000 0.487 68 D N 1.741 122.154 120.400 0.021 0.000 2.263 68 D HA -0.059 4.591 4.640 0.016 0.000 0.208 68 D C 1.657 177.970 176.300 0.023 0.000 0.971 68 D CA 0.840 54.853 54.000 0.021 0.000 0.867 68 D CB 0.678 41.487 40.800 0.015 0.000 0.929 68 D HN 0.398 nan 8.370 nan 0.000 0.492 69 L N -0.000 121.236 121.223 0.022 0.000 2.607 69 L HA 0.235 4.585 4.340 0.016 0.000 0.228 69 L C 0.713 177.600 176.870 0.028 0.000 1.123 69 L CA -0.257 54.597 54.840 0.023 0.000 0.890 69 L CB 0.362 42.432 42.059 0.018 0.000 1.103 69 L HN -0.154 nan 8.230 nan 0.000 0.468 70 A N 0.258 123.098 122.820 0.033 0.000 2.401 70 A HA 0.764 5.094 4.320 0.016 0.000 0.310 70 A C -2.558 175.056 177.584 0.051 0.000 1.075 70 A CA -1.392 50.669 52.037 0.041 0.000 0.746 70 A CB 0.933 19.956 19.000 0.038 0.000 1.277 70 A HN -0.179 nan 8.150 nan 0.000 0.425 71 P HA 0.120 nan 4.420 nan 0.000 0.271 71 P C 0.351 177.698 177.300 0.079 0.000 1.218 71 P CA 0.035 63.176 63.100 0.068 0.000 0.780 71 P CB 1.175 32.923 31.700 0.080 0.000 0.901 72 E N 1.750 121.995 120.200 0.075 0.000 2.028 72 E HA -0.126 4.234 4.350 0.016 0.000 0.191 72 E C 0.407 177.074 176.600 0.113 0.000 0.988 72 E CA 0.426 56.878 56.400 0.087 0.000 0.799 72 E CB -0.074 29.666 29.700 0.068 0.000 0.755 72 E HN 0.313 nan 8.360 nan 0.000 0.447 73 L N 1.610 122.896 121.223 0.105 0.000 2.281 73 L HA 0.142 4.492 4.340 0.016 0.000 0.285 73 L C 0.377 177.338 176.870 0.153 0.000 1.074 73 L CA -0.026 54.887 54.840 0.123 0.000 0.817 73 L CB 0.875 42.988 42.059 0.089 0.000 1.168 73 L HN 0.178 nan 8.230 nan 0.000 0.434 74 L N 4.864 126.214 121.223 0.212 0.000 2.470 74 L HA 0.501 4.851 4.340 0.016 0.000 0.219 74 L C 0.927 178.040 176.870 0.406 0.000 1.071 74 L CA 0.293 55.330 54.840 0.329 0.000 0.850 74 L CB -0.082 42.186 42.059 0.348 0.000 1.040 74 L HN 0.764 nan 8.230 nan 0.000 0.475 75 G N -0.703 108.226 108.800 0.215 0.000 2.632 75 G HA2 0.503 4.473 3.960 0.016 0.000 0.292 75 G HA3 0.503 4.473 3.960 0.016 0.000 0.292 75 G C -2.222 172.500 174.900 -0.296 0.000 1.465 75 G CA -0.314 44.688 45.100 -0.164 0.000 0.824 75 G HN -0.279 nan 8.290 nan 0.000 0.509 76 V N -0.258 119.303 119.914 -0.589 0.000 2.891 76 V HA 0.859 4.989 4.120 0.016 0.000 0.304 76 V C -0.999 174.744 176.094 -0.584 0.000 1.171 76 V CA -0.150 61.862 62.300 -0.481 0.000 0.943 76 V CB 1.990 33.703 31.823 -0.183 0.000 1.037 76 V HN 1.414 nan 8.190 nan 0.000 0.427 77 S N 3.198 118.483 115.700 -0.692 0.000 2.549 77 S HA 0.555 5.034 4.470 0.016 0.000 0.280 77 S C 0.331 174.809 174.600 -0.204 0.000 1.109 77 S CA -0.312 57.611 58.200 -0.462 0.000 0.905 77 S CB 2.276 65.099 63.200 -0.630 0.000 1.081 77 S HN 0.865 nan 8.310 nan 0.000 0.477 78 E N 1.192 121.370 120.200 -0.037 0.000 2.371 78 E HA 0.110 4.470 4.350 0.016 0.000 0.194 78 E C -0.039 176.622 176.600 0.102 0.000 1.012 78 E CA 0.228 56.658 56.400 0.049 0.000 0.860 78 E CB 0.286 30.013 29.700 0.045 0.000 0.811 78 E HN 0.425 nan 8.360 nan 0.000 0.502 79 S N 1.810 117.584 115.700 0.125 0.000 2.545 79 S HA 0.155 4.635 4.470 0.016 0.000 0.275 79 S C 0.035 174.823 174.600 0.313 0.000 1.299 79 S CA -0.742 57.572 58.200 0.191 0.000 1.048 79 S CB 0.616 63.931 63.200 0.193 0.000 0.938 79 S HN 0.136 nan 8.310 nan 0.000 0.496 80 N N 1.593 120.436 118.700 0.239 0.000 2.454 80 N HA 0.100 4.849 4.740 0.016 0.000 0.254 80 N C -0.585 175.064 175.510 0.232 0.000 1.228 80 N CA 0.063 53.269 53.050 0.259 0.000 0.900 80 N CB -0.020 38.561 38.487 0.158 0.000 1.089 80 N HN 0.548 nan 8.380 nan 0.000 0.449 81 F N 2.472 122.429 119.950 0.011 0.000 2.504 81 F HA 0.305 4.842 4.527 0.015 0.000 0.369 81 F C -0.237 175.451 175.800 -0.186 0.000 1.082 81 F CA -0.220 57.561 58.000 -0.365 0.000 1.216 81 F CB 0.413 38.961 39.000 -0.753 0.000 1.108 81 F HN 0.080 nan 8.300 nan 0.000 0.554 82 V N 5.460 124.874 119.914 -0.834 0.000 2.789 82 V HA 0.248 4.377 4.120 0.016 0.000 0.311 82 V C -0.378 175.204 176.094 -0.853 0.000 1.073 82 V CA -1.200 60.761 62.300 -0.564 0.000 0.921 82 V CB 1.857 33.536 31.823 -0.240 0.000 1.009 82 V HN 0.558 nan 8.190 nan 0.000 0.426 83 E N 1.763 121.687 120.200 -0.460 0.000 2.413 83 E HA 0.288 4.648 4.350 0.016 0.000 0.263 83 E C -0.126 176.343 176.600 -0.219 0.000 1.015 83 E CA 0.391 56.615 56.400 -0.293 0.000 0.916 83 E CB 1.301 30.968 29.700 -0.054 0.000 0.947 83 E HN 0.762 nan 8.360 nan 0.000 0.440 84 T N 1.314 115.762 114.554 -0.176 0.000 2.923 84 T HA 0.158 4.517 4.350 0.016 0.000 0.311 84 T C -0.212 174.423 174.700 -0.108 0.000 1.183 84 T CA -0.761 61.280 62.100 -0.099 0.000 1.020 84 T CB 1.062 69.840 68.868 -0.150 0.000 1.165 84 T HN 0.127 nan 8.240 nan 0.000 0.482 85 D N 1.783 122.134 120.400 -0.082 0.000 2.355 85 D HA 0.042 4.691 4.640 0.016 0.000 0.218 85 D C 0.830 176.708 176.300 -0.703 0.000 1.004 85 D CA 0.260 54.123 54.000 -0.229 0.000 0.880 85 D CB -0.119 40.672 40.800 -0.015 0.000 0.911 85 D HN 0.553 nan 8.370 nan 0.000 0.528 86 N N 1.967 120.033 118.700 -1.058 0.000 1.981 86 N HA -0.141 4.608 4.740 0.016 0.000 0.289 86 N C -1.800 173.309 175.510 -0.668 0.000 1.371 86 N CA -0.386 51.928 53.050 -1.225 0.000 0.932 86 N CB 0.852 38.992 38.487 -0.577 0.000 1.309 86 N HN 0.032 nan 8.380 nan 0.000 0.487 87 P HA -0.015 nan 4.420 nan 0.000 0.219 87 P C 0.965 178.244 177.300 -0.034 0.000 1.150 87 P CA 0.830 63.776 63.100 -0.257 0.000 0.814 87 P CB 0.295 31.890 31.700 -0.176 0.000 0.787 88 S N -1.346 114.385 115.700 0.052 0.000 2.395 88 S HA -0.056 4.424 4.470 0.016 0.000 0.225 88 S C 1.563 176.159 174.600 -0.007 0.000 1.027 88 S CA 0.506 58.900 58.200 0.324 0.000 0.965 88 S CB -1.092 62.516 63.200 0.680 0.000 0.812 88 S HN 0.157 nan 8.310 nan 0.000 0.482 89 F N 2.594 122.051 119.950 -0.821 0.000 2.171 89 F HA -0.087 4.449 4.527 0.015 0.000 0.300 89 F C 2.055 177.555 175.800 -0.500 0.000 1.090 89 F CA 1.251 58.484 58.000 -1.278 0.000 1.293 89 F CB -0.071 38.087 39.000 -1.404 0.000 1.013 89 F HN 0.027 nan 8.300 nan 0.000 0.486 90 K N -0.486 119.695 120.400 -0.365 0.000 2.063 90 K HA -0.265 4.064 4.320 0.016 0.000 0.208 90 K C 1.818 178.227 176.600 -0.318 0.000 1.048 90 K CA 1.957 58.038 56.287 -0.345 0.000 0.928 90 K CB -0.718 31.668 32.500 -0.191 0.000 0.713 90 K HN 0.538 nan 8.250 nan 0.000 0.442 91 W N 0.683 121.799 121.300 -0.306 0.000 2.335 91 W HA -0.261 4.411 4.660 0.020 0.000 0.311 91 W C 1.914 178.246 176.519 -0.311 0.000 1.213 91 W CA 1.373 58.527 57.345 -0.318 0.000 1.274 91 W CB -0.629 28.584 29.460 -0.413 0.000 1.148 91 W HN 0.225 nan 8.180 nan 0.000 0.498 92 W N 0.947 121.886 121.300 -0.602 0.000 2.338 92 W HA -0.217 4.450 4.660 0.013 0.000 0.304 92 W C 2.173 178.173 176.519 -0.865 0.000 1.212 92 W CA 2.865 59.706 57.345 -0.841 0.000 1.264 92 W CB -0.719 28.526 29.460 -0.359 0.000 1.142 92 W HN -0.103 nan 8.180 nan 0.000 0.512 93 L N 0.600 121.322 121.223 -0.837 0.000 2.046 93 L HA -0.246 4.104 4.340 0.016 0.000 0.208 93 L C 2.561 178.944 176.870 -0.812 0.000 1.077 93 L CA 1.717 55.978 54.840 -0.966 0.000 0.747 93 L CB -0.885 40.679 42.059 -0.824 0.000 0.896 93 L HN -0.057 nan 8.230 nan 0.000 0.432 94 K N -0.021 119.872 120.400 -0.846 0.000 2.057 94 K HA -0.135 4.195 4.320 0.016 0.000 0.207 94 K C 2.247 178.269 176.600 -0.964 0.000 1.049 94 K CA 1.342 57.041 56.287 -0.980 0.000 0.931 94 K CB -0.251 31.362 32.500 -1.478 0.000 0.714 94 K HN 0.281 nan 8.250 nan 0.000 0.440 95 A N 1.692 123.860 122.820 -1.087 0.000 1.902 95 A HA -0.150 4.180 4.320 0.016 0.000 0.217 95 A C 2.081 179.288 177.584 -0.628 0.000 1.181 95 A CA 1.138 52.697 52.037 -0.797 0.000 0.623 95 A CB -0.424 17.867 19.000 -1.182 0.000 0.818 95 A HN 0.097 nan 8.150 nan 0.000 0.443 96 I N 0.300 120.356 120.570 -0.857 0.000 2.142 96 I HA -0.244 3.936 4.170 0.016 0.000 0.240 96 I C 2.236 178.133 176.117 -0.366 0.000 1.078 96 I CA 2.313 63.203 61.300 -0.683 0.000 1.343 96 I CB -1.400 35.966 38.000 -1.057 0.000 1.046 96 I HN 0.497 nan 8.210 nan 0.000 0.405 97 D N 0.634 120.843 120.400 -0.318 0.000 2.133 97 D HA -0.279 4.371 4.640 0.016 0.000 0.195 97 D C 2.203 178.427 176.300 -0.128 0.000 0.997 97 D CA 1.665 55.574 54.000 -0.151 0.000 0.840 97 D CB 0.023 40.741 40.800 -0.137 0.000 0.947 97 D HN 0.365 nan 8.370 nan 0.000 0.452 98 E N -0.465 119.647 120.200 -0.147 0.000 2.051 98 E HA -0.193 4.167 4.350 0.016 0.000 0.192 98 E C 2.273 178.849 176.600 -0.041 0.000 0.991 98 E CA 1.832 58.209 56.400 -0.038 0.000 0.799 98 E CB -0.008 29.723 29.700 0.051 0.000 0.748 98 E HN 0.377 nan 8.360 nan 0.000 0.449 99 V N -0.892 118.971 119.914 -0.085 0.000 2.453 99 V HA -0.163 3.967 4.120 0.016 0.000 0.247 99 V C 2.256 178.327 176.094 -0.038 0.000 1.048 99 V CA 1.304 63.572 62.300 -0.052 0.000 1.049 99 V CB -0.593 31.195 31.823 -0.060 0.000 0.672 99 V HN 0.225 nan 8.190 nan 0.000 0.457 100 I N 2.321 122.858 120.570 -0.055 0.000 2.202 100 I HA -0.206 3.974 4.170 0.016 0.000 0.242 100 I C 3.005 179.113 176.117 -0.015 0.000 1.091 100 I CA 2.188 63.471 61.300 -0.028 0.000 1.368 100 I CB -0.785 37.200 38.000 -0.026 0.000 1.058 100 I HN 0.560 nan 8.210 nan 0.000 0.410 101 T N -1.687 112.856 114.554 -0.018 0.000 2.788 101 T HA -0.159 4.201 4.350 0.016 0.000 0.268 101 T C 1.522 176.222 174.700 0.001 0.000 1.044 101 T CA 1.875 63.971 62.100 -0.006 0.000 1.139 101 T CB -0.779 68.087 68.868 -0.004 0.000 0.867 101 T HN 0.335 nan 8.240 nan 0.000 0.454 102 N N 1.777 120.478 118.700 0.001 0.000 2.188 102 N HA 0.178 4.928 4.740 0.016 0.000 0.184 102 N C 2.286 177.801 175.510 0.007 0.000 1.018 102 N CA 1.055 54.110 53.050 0.008 0.000 0.858 102 N CB -0.412 38.082 38.487 0.012 0.000 0.989 102 N HN 0.557 nan 8.380 nan 0.000 0.426 103 A N 0.492 123.315 122.820 0.005 0.000 1.883 103 A HA -0.122 4.207 4.320 0.016 0.000 0.217 103 A C 2.322 179.911 177.584 0.008 0.000 1.186 103 A CA 1.320 53.363 52.037 0.009 0.000 0.624 103 A CB -0.894 18.112 19.000 0.010 0.000 0.822 103 A HN 0.112 nan 8.150 nan 0.000 0.444 104 V N 0.285 120.202 119.914 0.006 0.000 2.343 104 V HA -0.274 3.856 4.120 0.016 0.000 0.247 104 V C 2.559 178.655 176.094 0.004 0.000 1.051 104 V CA 2.434 64.737 62.300 0.005 0.000 1.036 104 V CB -0.682 31.142 31.823 0.001 0.000 0.654 104 V HN 0.743 nan 8.190 nan 0.000 0.451 105 K N 0.123 120.526 120.400 0.005 0.000 2.057 105 K HA -0.152 4.178 4.320 0.016 0.000 0.207 105 K C 1.989 178.593 176.600 0.006 0.000 1.049 105 K CA 1.934 58.224 56.287 0.005 0.000 0.931 105 K CB -0.179 32.325 32.500 0.007 0.000 0.714 105 K HN 0.420 nan 8.250 nan 0.000 0.440 106 S N 0.640 116.345 115.700 0.008 0.000 2.575 106 S HA 0.022 4.501 4.470 0.016 0.000 0.215 106 S C 0.011 174.617 174.600 0.009 0.000 0.966 106 S CA 0.239 58.445 58.200 0.009 0.000 0.911 106 S CB -0.180 63.027 63.200 0.011 0.000 0.780 106 S HN 0.539 nan 8.310 nan 0.000 0.514 107 N N 1.447 120.153 118.700 0.009 0.000 2.727 107 N HA -0.204 4.546 4.740 0.016 0.000 0.249 107 N C -0.648 174.869 175.510 0.012 0.000 1.048 107 N CA 0.705 53.761 53.050 0.009 0.000 0.714 107 N CB -0.911 37.580 38.487 0.008 0.000 0.959 107 N HN 0.405 nan 8.380 nan 0.000 0.544 108 K N 0.157 120.566 120.400 0.014 0.000 2.413 108 K HA 0.603 4.933 4.320 0.016 0.000 0.257 108 K C -2.823 173.790 176.600 0.020 0.000 0.946 108 K CA -1.992 54.306 56.287 0.018 0.000 0.823 108 K CB 1.454 33.965 32.500 0.018 0.000 1.109 108 K HN -0.134 nan 8.250 nan 0.000 0.427 109 P HA 0.039 nan 4.420 nan 0.000 0.268 109 P C -0.643 176.676 177.300 0.032 0.000 1.205 109 P CA -0.146 62.971 63.100 0.027 0.000 0.771 109 P CB 0.464 32.181 31.700 0.029 0.000 0.858 110 L N 2.770 124.014 121.223 0.035 0.000 2.426 110 L HA 0.126 4.476 4.340 0.016 0.000 0.271 110 L C 1.245 178.147 176.870 0.054 0.000 1.169 110 L CA -0.381 54.484 54.840 0.042 0.000 0.836 110 L CB -0.084 41.999 42.059 0.040 0.000 1.112 110 L HN 0.486 nan 8.230 nan 0.000 0.465 111 N N 1.877 120.615 118.700 0.062 0.000 2.503 111 N HA 0.355 5.105 4.740 0.016 0.000 0.267 111 N C -1.024 174.539 175.510 0.088 0.000 1.214 111 N CA -0.555 52.539 53.050 0.073 0.000 0.959 111 N CB 1.273 39.807 38.487 0.078 0.000 1.142 111 N HN 0.216 nan 8.380 nan 0.000 0.455 112 V N 1.523 121.491 119.914 0.091 0.000 2.482 112 V HA 0.394 4.524 4.120 0.016 0.000 0.295 112 V C -0.385 175.779 176.094 0.117 0.000 1.026 112 V CA -0.570 61.792 62.300 0.104 0.000 0.856 112 V CB 0.594 32.469 31.823 0.086 0.000 1.001 112 V HN 0.660 nan 8.190 nan 0.000 0.424 113 I N 5.071 125.732 120.570 0.151 0.000 2.406 113 I HA 0.517 4.697 4.170 0.016 0.000 0.290 113 I C -0.123 176.133 176.117 0.231 0.000 0.999 113 I CA -0.551 60.862 61.300 0.188 0.000 1.124 113 I CB 1.801 39.925 38.000 0.206 0.000 1.289 113 I HN 0.450 nan 8.210 nan 0.000 0.441 114 K N 6.912 127.405 120.400 0.155 0.000 2.259 114 K HA 0.520 4.850 4.320 0.016 0.000 0.249 114 K C -2.550 173.961 176.600 -0.148 0.000 0.942 114 K CA -1.738 54.564 56.287 0.026 0.000 0.816 114 K CB 1.819 34.326 32.500 0.012 0.000 1.155 114 K HN 0.272 nan 8.250 nan 0.000 0.428 115 P HA -0.030 nan 4.420 nan 0.000 0.271 115 P C -0.890 176.320 177.300 -0.149 0.000 1.220 115 P CA -0.068 62.506 63.100 -0.878 0.000 0.768 115 P CB 0.531 31.443 31.700 -1.314 0.000 0.848 116 D N 5.277 125.748 120.400 0.118 0.000 2.338 116 D HA 0.063 4.712 4.640 0.016 0.000 0.255 116 D C -1.298 175.009 176.300 0.011 0.000 1.237 116 D CA -2.214 51.814 54.000 0.046 0.000 0.883 116 D CB 0.735 41.545 40.800 0.016 0.000 1.087 116 D HN 0.204 nan 8.370 nan 0.000 0.485 117 P HA -0.090 nan 4.420 nan 0.000 0.234 117 P C 0.960 178.235 177.300 -0.040 0.000 1.167 117 P CA 0.473 63.572 63.100 -0.001 0.000 0.763 117 P CB 0.111 31.809 31.700 -0.003 0.000 0.835 118 S N -1.080 114.576 115.700 -0.074 0.000 2.527 118 S HA 0.086 4.566 4.470 0.016 0.000 0.222 118 S C 1.688 176.189 174.600 -0.164 0.000 0.985 118 S CA 0.368 58.513 58.200 -0.093 0.000 0.921 118 S CB -0.426 62.730 63.200 -0.074 0.000 0.772 118 S HN 0.139 nan 8.310 nan 0.000 0.529 119 K N -0.870 119.348 120.400 -0.303 0.000 2.399 119 K HA 0.298 4.627 4.320 0.016 0.000 0.196 119 K C -0.701 175.518 176.600 -0.634 0.000 1.117 119 K CA 0.301 56.236 56.287 -0.587 0.000 0.965 119 K CB 0.524 32.411 32.500 -1.022 0.000 0.983 119 K HN 0.385 nan 8.250 nan 0.000 0.531 120 Y N -0.167 120.139 120.300 0.011 0.000 2.669 120 Y HA 0.487 5.045 4.550 0.014 0.000 0.335 120 Y C -0.271 175.657 175.900 0.048 0.000 1.116 120 Y CA -2.059 56.067 58.100 0.043 0.000 1.081 120 Y CB 0.489 38.979 38.460 0.050 0.000 1.297 120 Y HN -0.159 nan 8.280 nan 0.000 0.484 121 A N 0.551 123.536 122.820 0.274 0.000 2.561 121 A HA 0.398 4.727 4.320 0.016 0.000 0.234 121 A C 1.358 179.038 177.584 0.161 0.000 1.055 121 A CA 0.416 52.541 52.037 0.147 0.000 0.756 121 A CB -0.359 18.679 19.000 0.062 0.000 0.986 121 A HN 1.134 nan 8.150 nan 0.000 0.505 122 A N 1.760 124.614 122.820 0.057 0.000 1.940 122 A HA 0.091 4.421 4.320 0.016 0.000 0.219 122 A C 0.827 178.434 177.584 0.037 0.000 1.176 122 A CA 1.826 53.888 52.037 0.041 0.000 0.631 122 A CB -0.433 18.565 19.000 -0.004 0.000 0.814 122 A HN 1.046 nan 8.150 nan 0.000 0.446 123 E N -2.782 117.354 120.200 -0.106 0.000 2.407 123 E HA 0.569 4.929 4.350 0.016 0.000 0.279 123 E C -1.830 174.459 176.600 -0.518 0.000 1.012 123 E CA -0.974 55.227 56.400 -0.330 0.000 0.800 123 E CB 1.512 31.111 29.700 -0.168 0.000 1.276 123 E HN -0.060 nan 8.360 nan 0.000 0.452 124 V N 1.421 120.873 119.914 -0.770 0.000 2.419 124 V HA 0.302 4.432 4.120 0.016 0.000 0.287 124 V C -0.218 175.719 176.094 -0.263 0.000 1.017 124 V CA -0.699 61.310 62.300 -0.485 0.000 0.844 124 V CB 1.417 32.910 31.823 -0.550 0.000 1.011 124 V HN 0.751 nan 8.190 nan 0.000 0.429 125 S N 3.407 119.022 115.700 -0.141 0.000 2.576 125 S HA 0.210 4.690 4.470 0.016 0.000 0.276 125 S C 0.665 175.226 174.600 -0.066 0.000 1.339 125 S CA -0.182 57.996 58.200 -0.037 0.000 1.039 125 S CB 0.528 63.708 63.200 -0.034 0.000 0.902 125 S HN 0.861 nan 8.310 nan 0.000 0.516 126 T N 5.762 120.292 114.554 -0.040 0.000 2.447 126 T HA -0.092 4.268 4.350 0.016 0.000 0.224 126 T C 1.373 175.990 174.700 -0.139 0.000 1.058 126 T CA 0.579 62.599 62.100 -0.134 0.000 1.224 126 T CB -0.381 68.428 68.868 -0.098 0.000 1.029 126 T HN 0.562 nan 8.240 nan 0.000 0.475 127 L N 2.537 123.627 121.223 -0.221 0.000 2.162 127 L HA 0.109 4.459 4.340 0.016 0.000 0.205 127 L C 0.918 177.661 176.870 -0.212 0.000 1.086 127 L CA 0.326 55.013 54.840 -0.254 0.000 0.778 127 L CB -0.154 41.579 42.059 -0.544 0.000 0.928 127 L HN 0.436 nan 8.230 nan 0.000 0.446 128 L N -0.133 120.929 121.223 -0.269 0.000 2.436 128 L HA 0.059 4.408 4.340 0.016 0.000 0.265 128 L C 1.393 178.189 176.870 -0.122 0.000 1.168 128 L CA 0.802 55.527 54.840 -0.191 0.000 0.815 128 L CB 0.965 42.872 42.059 -0.254 0.000 1.109 128 L HN 0.126 nan 8.230 nan 0.000 0.462 129 T N -4.331 110.158 114.554 -0.109 0.000 3.044 129 T HA 0.132 4.491 4.350 0.016 0.000 0.260 129 T C 0.582 175.208 174.700 -0.125 0.000 1.019 129 T CA 0.195 62.244 62.100 -0.086 0.000 0.921 129 T CB -0.301 68.541 68.868 -0.043 0.000 1.053 129 T HN 0.623 nan 8.240 nan 0.000 0.533 130 T N 1.515 115.912 114.554 -0.262 0.000 2.899 130 T HA 0.517 4.877 4.350 0.016 0.000 0.284 130 T C 0.282 174.836 174.700 -0.243 0.000 1.004 130 T CA -0.356 61.500 62.100 -0.408 0.000 1.043 130 T CB 1.348 69.511 68.868 -1.176 0.000 1.013 130 T HN 0.260 nan 8.240 nan 0.000 0.518 131 T N -0.550 113.980 114.554 -0.041 0.000 3.585 131 T HA 0.324 4.684 4.350 0.016 0.000 0.252 131 T C -0.497 174.382 174.700 0.299 0.000 1.382 131 T CA -0.920 61.242 62.100 0.103 0.000 1.584 131 T CB -0.505 68.442 68.868 0.133 0.000 0.892 131 T HN 0.589 nan 8.240 nan 0.000 0.671 132 W N 1.170 122.455 121.300 -0.025 0.000 2.141 132 W HA 0.755 5.424 4.660 0.015 0.000 0.354 132 W C 0.958 177.170 176.519 -0.511 0.000 1.297 132 W CA -0.264 56.886 57.345 -0.325 0.000 1.380 132 W CB 0.618 29.870 29.460 -0.346 0.000 1.168 132 W HN 0.675 nan 8.180 nan 0.000 0.639 133 G N -0.661 107.573 108.800 -0.943 0.000 3.058 133 G HA2 0.354 4.323 3.960 0.016 0.000 0.282 133 G HA3 0.354 4.323 3.960 0.016 0.000 0.282 133 G C -0.454 174.105 174.900 -0.569 0.000 1.248 133 G CA -0.402 44.353 45.100 -0.575 0.000 0.822 133 G HN 0.377 nan 8.290 nan 0.000 0.579 134 Q N -0.845 118.762 119.800 -0.322 0.000 2.185 134 Q HA 0.217 4.567 4.340 0.016 0.000 0.234 134 Q C 0.939 176.931 176.000 -0.013 0.000 0.819 134 Q CA 0.108 55.849 55.803 -0.104 0.000 0.961 134 Q CB 1.302 30.038 28.738 -0.003 0.000 1.140 134 Q HN 0.509 nan 8.270 nan 0.000 0.492 135 Q N -0.327 119.465 119.800 -0.013 0.000 2.994 135 Q HA 0.357 4.707 4.340 0.016 0.000 0.189 135 Q C -0.028 175.969 176.000 -0.006 0.000 1.108 135 Q CA -0.872 54.925 55.803 -0.010 0.000 0.683 135 Q CB 0.707 29.404 28.738 -0.069 0.000 3.959 135 Q HN 0.081 nan 8.270 nan 0.000 0.357 136 M N 2.709 122.260 119.600 -0.083 0.000 2.245 136 M HA 0.079 4.569 4.480 0.016 0.000 0.344 136 M C -1.738 174.318 176.300 -0.406 0.000 1.170 136 M CA -1.302 53.885 55.300 -0.189 0.000 1.135 136 M CB -0.106 32.437 32.600 -0.095 0.000 1.574 136 M HN 0.398 nan 8.290 nan 0.000 0.452 137 P HA 0.034 nan 4.420 nan 0.000 0.261 137 P C 0.710 177.594 177.300 -0.693 0.000 1.268 137 P CA 0.637 63.333 63.100 -0.672 0.000 0.833 137 P CB -0.071 31.110 31.700 -0.865 0.000 1.231 138 Y N 2.326 122.343 120.300 -0.471 0.000 2.193 138 Y HA -0.191 4.370 4.550 0.018 0.000 0.285 138 Y C 2.049 177.787 175.900 -0.271 0.000 1.166 138 Y CA 1.426 59.266 58.100 -0.433 0.000 1.181 138 Y CB -1.153 37.092 38.460 -0.357 0.000 0.976 138 Y HN 0.145 nan 8.280 nan 0.000 0.520 139 N N 0.751 119.403 118.700 -0.080 0.000 2.276 139 N HA -0.029 4.721 4.740 0.016 0.000 0.212 139 N C 1.077 176.512 175.510 -0.126 0.000 1.127 139 N CA 0.148 53.152 53.050 -0.076 0.000 0.834 139 N CB -0.221 38.241 38.487 -0.043 0.000 1.014 139 N HN 0.317 nan 8.380 nan 0.000 0.491 140 K N 0.841 121.143 120.400 -0.164 0.000 2.113 140 K HA -0.019 4.311 4.320 0.016 0.000 0.208 140 K C 1.186 177.706 176.600 -0.132 0.000 1.047 140 K CA 1.111 57.309 56.287 -0.149 0.000 0.928 140 K CB -0.032 32.365 32.500 -0.172 0.000 0.716 140 K HN 0.243 nan 8.250 nan 0.000 0.446 141 L N 1.184 122.325 121.223 -0.137 0.000 2.591 141 L HA 0.153 4.503 4.340 0.016 0.000 0.228 141 L C 0.374 177.149 176.870 -0.158 0.000 1.133 141 L CA -0.297 54.465 54.840 -0.130 0.000 0.880 141 L CB 0.041 42.031 42.059 -0.114 0.000 1.033 141 L HN 0.105 nan 8.230 nan 0.000 0.450 142 L N 0.203 121.312 121.223 -0.190 0.000 2.399 142 L HA 0.327 4.677 4.340 0.016 0.000 0.266 142 L C -1.971 174.759 176.870 -0.234 0.000 1.114 142 L CA -2.057 52.616 54.840 -0.278 0.000 0.804 142 L CB 0.268 42.119 42.059 -0.348 0.000 1.146 142 L HN -0.231 nan 8.230 nan 0.000 0.451 143 P HA -0.024 nan 4.420 nan 0.000 0.265 143 P C -0.813 176.379 177.300 -0.180 0.000 1.187 143 P CA -0.045 62.939 63.100 -0.193 0.000 0.766 143 P CB 0.421 32.004 31.700 -0.194 0.000 0.820 144 K N 2.027 122.360 120.400 -0.113 0.000 2.118 144 K HA 0.542 4.871 4.320 0.016 0.000 0.264 144 K C -0.132 176.432 176.600 -0.061 0.000 1.000 144 K CA -0.215 56.021 56.287 -0.084 0.000 0.929 144 K CB 0.267 32.734 32.500 -0.055 0.000 1.021 144 K HN 0.622 nan 8.250 nan 0.000 0.463 145 T N -1.068 113.462 114.554 -0.040 0.000 2.883 145 T HA 0.409 4.769 4.350 0.016 0.000 0.296 145 T C 0.385 175.096 174.700 0.018 0.000 1.117 145 T CA -0.842 61.265 62.100 0.011 0.000 1.006 145 T CB 1.089 69.979 68.868 0.037 0.000 1.191 145 T HN 0.522 nan 8.240 nan 0.000 0.508 146 K N 0.175 120.597 120.400 0.037 0.000 2.442 146 K HA 0.017 4.347 4.320 0.016 0.000 0.198 146 K C 1.184 177.803 176.600 0.031 0.000 1.044 146 K CA 0.863 57.168 56.287 0.030 0.000 0.948 146 K CB -0.027 32.493 32.500 0.033 0.000 0.762 146 K HN 0.504 nan 8.250 nan 0.000 0.472 147 K N 0.299 120.722 120.400 0.039 0.000 2.399 147 K HA 0.146 4.476 4.320 0.016 0.000 0.204 147 K C 0.017 176.636 176.600 0.031 0.000 1.023 147 K CA -0.021 56.290 56.287 0.041 0.000 1.127 147 K CB 1.359 33.894 32.500 0.059 0.000 0.856 147 K HN 0.208 nan 8.250 nan 0.000 0.514 148 G N 1.915 110.724 108.800 0.015 0.000 2.539 148 G HA2 -0.171 3.799 3.960 0.016 0.000 0.686 148 G HA3 -0.171 3.799 3.960 0.016 0.000 0.686 148 G C -1.281 173.604 174.900 -0.025 0.000 1.258 148 G CA -1.072 44.029 45.100 0.002 0.000 0.846 148 G HN 0.234 nan 8.290 nan 0.000 0.647 149 R N 0.263 120.740 120.500 -0.039 0.000 2.590 149 R HA 0.402 4.751 4.340 0.016 0.000 0.274 149 R C 1.108 177.355 176.300 -0.088 0.000 1.061 149 R CA -0.502 55.552 56.100 -0.077 0.000 1.081 149 R CB 0.098 30.354 30.300 -0.075 0.000 0.984 149 R HN 0.517 nan 8.270 nan 0.000 0.448 150 L N 5.637 126.761 121.223 -0.164 0.000 2.506 150 L HA 0.058 4.408 4.340 0.016 0.000 0.281 150 L C 0.813 177.657 176.870 -0.043 0.000 1.228 150 L CA 0.186 54.934 54.840 -0.152 0.000 0.850 150 L CB 0.088 41.955 42.059 -0.321 0.000 1.110 150 L HN 0.612 nan 8.230 nan 0.000 0.496 151 I N -1.308 119.300 120.570 0.063 0.000 2.793 151 I HA 0.331 4.510 4.170 0.016 0.000 0.313 151 I C 1.266 177.500 176.117 0.194 0.000 0.998 151 I CA -0.653 60.707 61.300 0.101 0.000 1.140 151 I CB 1.808 39.874 38.000 0.109 0.000 1.327 151 I HN 0.722 nan 8.210 nan 0.000 0.491 152 T N 0.337 114.986 114.554 0.158 0.000 2.951 152 T HA 0.314 4.674 4.350 0.016 0.000 0.268 152 T C 0.987 175.792 174.700 0.176 0.000 1.073 152 T CA 0.482 62.710 62.100 0.214 0.000 1.134 152 T CB -0.755 68.190 68.868 0.128 0.000 0.884 152 T HN 1.857 nan 8.240 nan 0.000 0.479 153 G N 0.192 109.069 108.800 0.127 0.000 2.907 153 G HA2 0.281 4.251 3.960 0.016 0.000 0.686 153 G HA3 0.281 4.251 3.960 0.016 0.000 0.686 153 G C 0.582 175.537 174.900 0.093 0.000 1.115 153 G CA -0.434 44.705 45.100 0.066 0.000 0.760 153 G HN 0.800 nan 8.290 nan 0.000 0.620 154 A N 1.309 124.196 122.820 0.113 0.000 1.972 154 A HA 0.163 4.493 4.320 0.016 0.000 0.219 154 A C 2.681 180.316 177.584 0.085 0.000 1.169 154 A CA 2.913 55.039 52.037 0.148 0.000 0.635 154 A CB -0.282 18.826 19.000 0.179 0.000 0.810 154 A HN 1.633 nan 8.150 nan 0.000 0.446 155 V N -0.306 119.619 119.914 0.017 0.000 2.358 155 V HA -0.228 3.902 4.120 0.016 0.000 0.246 155 V C 3.027 179.135 176.094 0.024 0.000 1.047 155 V CA 1.868 64.161 62.300 -0.013 0.000 1.035 155 V CB -1.123 30.661 31.823 -0.064 0.000 0.658 155 V HN 0.614 nan 8.190 nan 0.000 0.452 156 A N -0.424 122.423 122.820 0.045 0.000 1.898 156 A HA -0.199 4.131 4.320 0.016 0.000 0.216 156 A C 2.399 180.046 177.584 0.105 0.000 1.181 156 A CA 2.388 54.477 52.037 0.088 0.000 0.620 156 A CB -0.893 18.176 19.000 0.115 0.000 0.819 156 A HN 0.486 nan 8.150 nan 0.000 0.442 157 T N 0.204 114.818 114.554 0.101 0.000 2.777 157 T HA 0.013 4.373 4.350 0.016 0.000 0.266 157 T C 2.234 177.014 174.700 0.134 0.000 1.040 157 T CA 1.505 63.675 62.100 0.116 0.000 1.141 157 T CB -0.402 68.515 68.868 0.082 0.000 0.868 157 T HN 0.578 nan 8.240 nan 0.000 0.444 158 A N 1.321 124.200 122.820 0.098 0.000 1.877 158 A HA -0.115 4.214 4.320 0.016 0.000 0.216 158 A C 2.563 180.164 177.584 0.029 0.000 1.186 158 A CA 2.071 54.144 52.037 0.059 0.000 0.620 158 A CB -1.263 17.757 19.000 0.034 0.000 0.822 158 A HN 0.463 nan 8.150 nan 0.000 0.443 159 T N 0.400 114.967 114.554 0.022 0.000 2.746 159 T HA -0.036 4.323 4.350 0.016 0.000 0.267 159 T C 2.215 176.933 174.700 0.030 0.000 1.039 159 T CA 1.627 63.716 62.100 -0.018 0.000 1.142 159 T CB -0.479 68.371 68.868 -0.030 0.000 0.866 159 T HN 0.598 nan 8.240 nan 0.000 0.444 160 A N 1.407 124.305 122.820 0.130 0.000 1.902 160 A HA -0.178 4.152 4.320 0.016 0.000 0.217 160 A C 2.295 180.080 177.584 0.336 0.000 1.181 160 A CA 1.509 53.714 52.037 0.280 0.000 0.623 160 A CB -0.615 18.606 19.000 0.368 0.000 0.818 160 A HN 0.553 nan 8.150 nan 0.000 0.443 161 Q N -0.591 119.317 119.800 0.181 0.000 2.119 161 Q HA -0.089 4.261 4.340 0.016 0.000 0.201 161 Q C 2.151 178.106 176.000 -0.075 0.000 0.972 161 Q CA 1.497 57.234 55.803 -0.110 0.000 0.847 161 Q CB -0.296 28.323 28.738 -0.199 0.000 0.903 161 Q HN 0.517 nan 8.270 nan 0.000 0.433 162 V N 0.793 120.694 119.914 -0.021 0.000 2.358 162 V HA -0.238 3.892 4.120 0.016 0.000 0.246 162 V C 2.099 178.275 176.094 0.136 0.000 1.047 162 V CA 1.262 63.565 62.300 0.005 0.000 1.035 162 V CB -0.400 31.415 31.823 -0.013 0.000 0.658 162 V HN 0.254 nan 8.190 nan 0.000 0.452 163 L N 0.580 121.883 121.223 0.133 0.000 2.083 163 L HA -0.162 4.188 4.340 0.016 0.000 0.209 163 L C 2.229 179.156 176.870 0.095 0.000 1.083 163 L CA 2.129 57.099 54.840 0.217 0.000 0.752 163 L CB -1.315 40.879 42.059 0.224 0.000 0.899 163 L HN 0.463 nan 8.230 nan 0.000 0.433 164 N N -1.332 117.492 118.700 0.207 0.000 2.188 164 N HA -0.289 4.461 4.740 0.016 0.000 0.184 164 N C 2.011 177.470 175.510 -0.085 0.000 1.018 164 N CA 1.001 54.157 53.050 0.177 0.000 0.858 164 N CB -0.278 38.409 38.487 0.333 0.000 0.989 164 N HN 0.381 nan 8.380 nan 0.000 0.426 165 Y N -0.188 119.970 120.300 -0.237 0.000 2.165 165 Y HA -0.170 4.389 4.550 0.015 0.000 0.286 165 Y C 1.202 176.837 175.900 -0.441 0.000 1.155 165 Y CA 1.747 59.613 58.100 -0.390 0.000 1.164 165 Y CB -0.481 37.651 38.460 -0.546 0.000 0.978 165 Y HN 0.077 nan 8.280 nan 0.000 0.513 166 F N 0.373 120.203 119.950 -0.200 0.000 2.615 166 F HA 0.106 4.643 4.527 0.018 0.000 0.297 166 F C 0.866 176.448 175.800 -0.363 0.000 1.124 166 F CA 0.544 58.396 58.000 -0.247 0.000 1.451 166 F CB -0.208 38.794 39.000 0.003 0.000 1.103 166 F HN -0.205 nan 8.300 nan 0.000 0.569 167 K N 0.118 120.199 120.400 -0.532 0.000 3.148 167 K HA -0.278 4.052 4.320 0.016 0.000 0.267 167 K C -1.070 174.957 176.600 -0.954 0.000 0.996 167 K CA 0.667 56.222 56.287 -1.221 0.000 0.737 167 K CB -2.349 29.794 32.500 -0.594 0.000 1.308 167 K HN 0.552 nan 8.250 nan 0.000 0.470 168 Y N -0.660 119.201 120.300 -0.731 0.000 2.519 168 Y HA 0.394 4.952 4.550 0.014 0.000 0.336 168 Y C -2.613 173.436 175.900 0.248 0.000 1.089 168 Y CA -1.891 56.173 58.100 -0.060 0.000 1.025 168 Y CB 2.063 40.529 38.460 0.011 0.000 1.318 168 Y HN -0.089 nan 8.280 nan 0.000 0.452 169 P HA 0.168 nan 4.420 nan 0.000 0.278 169 P C 0.348 177.805 177.300 0.262 0.000 1.266 169 P CA -0.265 62.478 63.100 -0.595 0.000 0.807 169 P CB 1.989 33.385 31.700 -0.507 0.000 1.094 170 V N 0.146 120.129 119.914 0.114 0.000 2.307 170 V HA -0.141 3.988 4.120 0.016 0.000 0.245 170 V C 1.449 177.708 176.094 0.274 0.000 1.045 170 V CA 1.913 64.396 62.300 0.304 0.000 1.024 170 V CB -0.992 30.927 31.823 0.160 0.000 0.651 170 V HN 0.709 nan 8.190 nan 0.000 0.449 171 R N -0.748 119.856 120.500 0.174 0.000 2.808 171 R HA 0.659 5.008 4.340 0.016 0.000 0.272 171 R C 0.041 176.476 176.300 0.225 0.000 0.995 171 R CA -0.270 55.903 56.100 0.121 0.000 0.917 171 R CB 1.597 31.908 30.300 0.019 0.000 1.217 171 R HN 0.081 nan 8.270 nan 0.000 0.471 172 G N 1.039 110.013 108.800 0.290 0.000 2.531 172 G HA2 0.575 4.545 3.960 0.016 0.000 0.253 172 G HA3 0.575 4.545 3.960 0.016 0.000 0.253 172 G C -0.544 174.425 174.900 0.114 0.000 1.439 172 G CA -0.978 44.273 45.100 0.252 0.000 1.056 172 G HN 0.469 nan 8.290 nan 0.000 0.555 173 I N -0.252 120.362 120.570 0.074 0.000 2.571 173 I HA 0.547 4.727 4.170 0.016 0.000 0.289 173 I C 0.628 176.834 176.117 0.148 0.000 1.115 173 I CA -0.002 61.330 61.300 0.054 0.000 1.045 173 I CB 1.656 39.635 38.000 -0.035 0.000 1.238 173 I HN 1.116 nan 8.210 nan 0.000 0.424 174 G N 4.907 113.806 108.800 0.165 0.000 2.645 174 G HA2 -0.074 3.896 3.960 0.016 0.000 0.239 174 G HA3 -0.074 3.896 3.960 0.016 0.000 0.239 174 G C -0.450 174.662 174.900 0.352 0.000 1.331 174 G CA -0.112 45.126 45.100 0.229 0.000 0.890 174 G HN 1.209 nan 8.290 nan 0.000 0.572 175 S N -1.476 114.439 115.700 0.358 0.000 2.570 175 S HA 0.763 5.242 4.470 0.016 0.000 0.270 175 S C -1.082 173.668 174.600 0.250 0.000 1.149 175 S CA 0.193 58.528 58.200 0.224 0.000 0.837 175 S CB 2.612 65.843 63.200 0.053 0.000 1.124 175 S HN 2.269 nan 8.310 nan 0.000 0.465 176 H N -0.721 118.302 119.070 -0.078 0.000 3.037 176 H HA 0.692 5.260 4.556 0.019 0.000 0.336 176 H C -1.594 173.647 175.328 -0.145 0.000 1.323 176 H CA -0.033 55.962 56.048 -0.089 0.000 1.159 176 H CB 2.075 31.691 29.762 -0.243 0.000 1.882 176 H HN 0.836 nan 8.280 nan 0.000 0.535 177 T N 2.935 117.096 114.554 -0.655 0.000 2.886 177 T HA 0.547 4.907 4.350 0.016 0.000 0.292 177 T C -0.596 173.714 174.700 -0.650 0.000 1.012 177 T CA -0.279 61.501 62.100 -0.532 0.000 0.982 177 T CB 1.009 69.652 68.868 -0.374 0.000 1.018 177 T HN 0.599 nan 8.240 nan 0.000 0.451 178 V N 0.905 120.580 119.914 -0.399 0.000 3.166 178 V HA 0.821 4.951 4.120 0.016 0.000 0.317 178 V C -1.135 174.740 176.094 -0.364 0.000 1.136 178 V CA -0.878 61.292 62.300 -0.217 0.000 1.035 178 V CB 1.624 33.474 31.823 0.045 0.000 1.110 178 V HN 0.937 nan 8.190 nan 0.000 0.450 179 H N -0.317 118.804 119.070 0.084 0.000 2.797 179 H HA 0.696 5.262 4.556 0.016 0.000 0.372 179 H C -1.767 173.675 175.328 0.191 0.000 1.168 179 H CA -0.253 55.852 56.048 0.094 0.000 1.163 179 H CB 1.986 31.771 29.762 0.038 0.000 1.778 179 H HN 0.849 nan 8.280 nan 0.000 0.551 180 Y N 3.493 123.887 120.300 0.157 0.000 2.331 180 Y HA 0.362 4.922 4.550 0.015 0.000 0.334 180 Y C -2.849 173.107 175.900 0.094 0.000 0.960 180 Y CA -2.783 55.389 58.100 0.120 0.000 1.130 180 Y CB 1.416 39.919 38.460 0.072 0.000 1.164 180 Y HN 0.466 nan 8.280 nan 0.000 0.458 181 P HA 0.147 nan 4.420 nan 0.000 0.274 181 P C 0.033 177.318 177.300 -0.025 0.000 1.231 181 P CA 0.195 63.038 63.100 -0.428 0.000 0.790 181 P CB 1.492 32.958 31.700 -0.390 0.000 0.951 182 A N 3.002 125.876 122.820 0.089 0.000 2.024 182 A HA -0.221 4.109 4.320 0.016 0.000 0.220 182 A C 1.587 179.218 177.584 0.079 0.000 1.164 182 A CA 1.945 54.059 52.037 0.128 0.000 0.643 182 A CB -1.358 17.716 19.000 0.124 0.000 0.806 182 A HN 0.731 nan 8.150 nan 0.000 0.451 183 N N -0.411 118.306 118.700 0.030 0.000 2.461 183 N HA -0.000 4.749 4.740 0.016 0.000 0.188 183 N C -0.536 174.963 175.510 -0.017 0.000 1.134 183 N CA 0.618 53.675 53.050 0.012 0.000 0.878 183 N CB -0.175 38.316 38.487 0.007 0.000 0.972 183 N HN 0.275 nan 8.380 nan 0.000 0.456 184 D N 0.791 121.172 120.400 -0.032 0.000 2.441 184 D HA 0.275 4.925 4.640 0.016 0.000 0.231 184 D C -1.779 174.432 176.300 -0.149 0.000 1.073 184 D CA -2.355 51.600 54.000 -0.074 0.000 0.850 184 D CB 1.772 42.524 40.800 -0.080 0.000 1.062 184 D HN -0.062 nan 8.370 nan 0.000 0.524 185 P HA -0.053 nan 4.420 nan 0.000 0.223 185 P C 0.360 177.290 177.300 -0.616 0.000 1.144 185 P CA 0.573 63.445 63.100 -0.379 0.000 0.783 185 P CB 0.416 32.003 31.700 -0.188 0.000 0.771 186 S N -0.926 114.572 115.700 -0.337 0.000 2.588 186 S HA 0.359 4.838 4.470 0.016 0.000 0.245 186 S C 1.100 175.634 174.600 -0.111 0.000 1.021 186 S CA -0.398 57.666 58.200 -0.227 0.000 1.006 186 S CB 0.235 63.365 63.200 -0.117 0.000 0.830 186 S HN 0.199 nan 8.310 nan 0.000 0.468 187 G N 0.954 109.696 108.800 -0.097 0.000 2.516 187 G HA2 0.404 4.373 3.960 0.016 0.000 0.276 187 G HA3 0.404 4.373 3.960 0.016 0.000 0.276 187 G C -0.137 174.873 174.900 0.184 0.000 1.390 187 G CA -0.447 44.680 45.100 0.045 0.000 1.050 187 G HN 0.245 nan 8.290 nan 0.000 0.519 188 V N 0.947 120.962 119.914 0.168 0.000 2.529 188 V HA 0.384 4.514 4.120 0.016 0.000 0.292 188 V C 1.073 177.246 176.094 0.132 0.000 1.028 188 V CA -0.083 62.307 62.300 0.150 0.000 1.074 188 V CB 0.441 32.356 31.823 0.153 0.000 0.958 188 V HN 0.872 nan 8.190 nan 0.000 0.481 189 A N 7.132 129.979 122.820 0.046 0.000 2.409 189 A HA 0.667 4.997 4.320 0.016 0.000 0.262 189 A C -0.313 177.169 177.584 -0.170 0.000 1.113 189 A CA -0.214 51.725 52.037 -0.164 0.000 0.790 189 A CB -0.044 18.884 19.000 -0.120 0.000 1.046 189 A HN 0.781 nan 8.150 nan 0.000 0.496 190 I N 2.497 122.924 120.570 -0.239 0.000 2.411 190 I HA 0.272 4.452 4.170 0.016 0.000 0.284 190 I C -0.116 175.871 176.117 -0.217 0.000 1.012 190 I CA 0.141 61.322 61.300 -0.198 0.000 1.119 190 I CB 1.794 39.679 38.000 -0.191 0.000 1.261 190 I HN 0.530 nan 8.210 nan 0.000 0.448 191 S N 4.202 119.773 115.700 -0.214 0.000 2.568 191 S HA 0.879 5.359 4.470 0.016 0.000 0.302 191 S C -0.522 173.880 174.600 -0.330 0.000 1.082 191 S CA -0.711 57.335 58.200 -0.257 0.000 1.009 191 S CB 2.196 65.268 63.200 -0.213 0.000 1.069 191 S HN 0.662 nan 8.310 nan 0.000 0.500 192 A N 1.396 123.897 122.820 -0.532 0.000 2.359 192 A HA 0.603 4.933 4.320 0.016 0.000 0.303 192 A C -1.285 175.732 177.584 -0.945 0.000 1.066 192 A CA -0.611 50.822 52.037 -1.008 0.000 0.730 192 A CB 0.980 18.909 19.000 -1.785 0.000 1.211 192 A HN 0.648 nan 8.150 nan 0.000 0.439 193 D N 2.881 122.901 120.400 -0.634 0.000 2.518 193 D HA 0.364 5.013 4.640 0.016 0.000 0.230 193 D C 0.336 176.486 176.300 -0.250 0.000 1.138 193 D CA -0.506 53.299 54.000 -0.326 0.000 0.964 193 D CB -0.463 40.245 40.800 -0.153 0.000 1.011 193 D HN 0.358 nan 8.370 nan 0.000 0.517 194 F N 1.087 120.929 119.950 -0.180 0.000 2.126 194 F HA 0.005 4.545 4.527 0.022 0.000 0.299 194 F C 2.635 178.418 175.800 -0.028 0.000 1.096 194 F CA 1.140 59.103 58.000 -0.062 0.000 1.255 194 F CB -0.502 38.415 39.000 -0.138 0.000 0.997 194 F HN 0.423 nan 8.300 nan 0.000 0.479 195 G N -0.532 108.371 108.800 0.172 0.000 2.471 195 G HA2 -0.192 3.778 3.960 0.016 0.000 0.219 195 G HA3 -0.192 3.778 3.960 0.016 0.000 0.219 195 G C 1.299 176.213 174.900 0.023 0.000 1.125 195 G CA 0.651 45.804 45.100 0.089 0.000 0.775 195 G HN 0.271 nan 8.290 nan 0.000 0.548 196 N N 0.229 118.925 118.700 -0.007 0.000 2.235 196 N HA 0.063 4.813 4.740 0.016 0.000 0.209 196 N C -0.335 175.117 175.510 -0.097 0.000 1.122 196 N CA 0.200 53.223 53.050 -0.044 0.000 0.845 196 N CB 0.837 39.299 38.487 -0.041 0.000 1.004 196 N HN 0.009 nan 8.380 nan 0.000 0.499 197 T N 0.695 115.162 114.554 -0.146 0.000 2.758 197 T HA 0.265 4.625 4.350 0.016 0.000 0.285 197 T C 0.089 174.497 174.700 -0.487 0.000 0.981 197 T CA -0.192 61.710 62.100 -0.331 0.000 0.965 197 T CB 1.684 70.312 68.868 -0.400 0.000 0.927 197 T HN -0.134 nan 8.240 nan 0.000 0.448 198 T N 4.459 118.783 114.554 -0.383 0.000 2.762 198 T HA 0.288 4.648 4.350 0.016 0.000 0.303 198 T C -0.100 174.341 174.700 -0.431 0.000 0.977 198 T CA -0.396 61.522 62.100 -0.302 0.000 0.961 198 T CB -0.348 68.442 68.868 -0.130 0.000 0.944 198 T HN 0.398 nan 8.240 nan 0.000 0.481 199 Y N 1.949 122.105 120.300 -0.240 0.000 2.717 199 Y HA 0.018 4.579 4.550 0.018 0.000 0.330 199 Y C 1.281 176.734 175.900 -0.745 0.000 1.217 199 Y CA -0.383 57.344 58.100 -0.621 0.000 1.506 199 Y CB 0.283 38.143 38.460 -1.001 0.000 1.268 199 Y HN 0.486 nan 8.280 nan 0.000 0.561 200 D N 3.748 123.895 120.400 -0.421 0.000 2.713 200 D HA 0.029 4.679 4.640 0.016 0.000 0.229 200 D C 0.170 176.410 176.300 -0.100 0.000 1.136 200 D CA -0.264 53.613 54.000 -0.205 0.000 1.010 200 D CB -0.372 40.359 40.800 -0.115 0.000 1.084 200 D HN 0.560 nan 8.370 nan 0.000 0.495 201 W N 1.874 123.282 121.300 0.180 0.000 2.325 201 W HA -0.195 4.474 4.660 0.015 0.000 0.299 201 W C 2.337 178.947 176.519 0.153 0.000 1.215 201 W CA 0.766 58.223 57.345 0.186 0.000 1.244 201 W CB -0.231 29.334 29.460 0.176 0.000 1.140 201 W HN 0.390 nan 8.180 nan 0.000 0.523 202 A N 0.078 123.082 122.820 0.307 0.000 2.121 202 A HA -0.127 4.202 4.320 0.016 0.000 0.218 202 A C 1.579 179.265 177.584 0.169 0.000 1.154 202 A CA 1.332 53.494 52.037 0.209 0.000 0.679 202 A CB -0.474 18.616 19.000 0.150 0.000 0.795 202 A HN 0.258 nan 8.150 nan 0.000 0.458 203 N N -0.298 118.498 118.700 0.160 0.000 2.214 203 N HA 0.150 4.900 4.740 0.016 0.000 0.214 203 N C -0.384 175.247 175.510 0.200 0.000 1.132 203 N CA 0.094 53.227 53.050 0.138 0.000 0.856 203 N CB 0.260 38.798 38.487 0.085 0.000 1.020 203 N HN 0.332 nan 8.380 nan 0.000 0.509 204 M N 1.231 121.006 119.600 0.291 0.000 2.201 204 M HA 0.176 4.666 4.480 0.016 0.000 0.345 204 M C 0.520 177.076 176.300 0.427 0.000 1.352 204 M CA -0.088 55.485 55.300 0.455 0.000 1.218 204 M CB 0.249 33.244 32.600 0.657 0.000 1.512 204 M HN -0.149 nan 8.290 nan 0.000 0.447 205 K N 1.839 122.397 120.400 0.264 0.000 2.258 205 K HA 0.039 4.369 4.320 0.016 0.000 0.264 205 K C 0.472 177.230 176.600 0.263 0.000 1.007 205 K CA -0.339 55.941 56.287 -0.012 0.000 0.941 205 K CB 1.049 33.185 32.500 -0.607 0.000 0.966 205 K HN 0.439 nan 8.250 nan 0.000 0.480 206 D N 0.820 121.313 120.400 0.155 0.000 2.117 206 D HA -0.124 4.526 4.640 0.016 0.000 0.198 206 D C -0.015 176.465 176.300 0.300 0.000 0.982 206 D CA 1.374 55.486 54.000 0.185 0.000 0.828 206 D CB 0.035 40.872 40.800 0.062 0.000 0.967 206 D HN 0.389 nan 8.370 nan 0.000 0.464 207 N N -0.730 118.052 118.700 0.137 0.000 2.352 207 N HA 0.062 4.811 4.740 0.016 0.000 0.291 207 N C -1.334 174.182 175.510 0.010 0.000 1.040 207 N CA -0.376 52.781 53.050 0.179 0.000 0.864 207 N CB 0.790 39.340 38.487 0.106 0.000 1.440 207 N HN -0.162 nan 8.380 nan 0.000 0.483 208 Y N 0.724 121.140 120.300 0.193 0.000 2.636 208 Y HA 0.130 4.690 4.550 0.016 0.000 0.260 208 Y C 1.806 177.772 175.900 0.109 0.000 1.177 208 Y CA -0.127 57.977 58.100 0.007 0.000 1.209 208 Y CB 0.487 38.657 38.460 -0.483 0.000 1.166 208 Y HN 0.628 nan 8.280 nan 0.000 0.531 209 S N -2.061 113.790 115.700 0.253 0.000 2.562 209 S HA 0.229 4.709 4.470 0.016 0.000 0.221 209 S C 1.248 175.943 174.600 0.160 0.000 0.975 209 S CA 0.580 58.895 58.200 0.193 0.000 0.918 209 S CB 0.085 63.375 63.200 0.151 0.000 0.772 209 S HN 0.354 nan 8.310 nan 0.000 0.531 210 G N 1.427 110.328 108.800 0.168 0.000 3.054 210 G HA2 0.416 4.386 3.960 0.016 0.000 0.201 210 G HA3 0.416 4.386 3.960 0.016 0.000 0.201 210 G C -0.801 174.149 174.900 0.085 0.000 1.694 210 G CA -0.636 44.522 45.100 0.098 0.000 0.742 210 G HN 0.323 nan 8.290 nan 0.000 0.790 211 N N 0.473 119.194 118.700 0.035 0.000 2.524 211 N HA 0.595 5.344 4.740 0.016 0.000 0.283 211 N C -1.166 174.376 175.510 0.054 0.000 1.142 211 N CA -0.072 52.945 53.050 -0.055 0.000 0.984 211 N CB 1.167 39.625 38.487 -0.048 0.000 1.155 211 N HN 0.594 nan 8.380 nan 0.000 0.467 212 Y N -3.279 117.012 120.300 -0.015 0.000 2.662 212 Y HA 0.459 5.019 4.550 0.018 0.000 0.334 212 Y C -0.302 175.602 175.900 0.007 0.000 1.185 212 Y CA -1.433 56.660 58.100 -0.013 0.000 1.074 212 Y CB 0.213 38.699 38.460 0.043 0.000 1.330 212 Y HN 0.428 nan 8.280 nan 0.000 0.458 213 T N -2.440 112.247 114.554 0.222 0.000 2.902 213 T HA 0.274 4.634 4.350 0.016 0.000 0.280 213 T C 0.697 175.519 174.700 0.203 0.000 0.992 213 T CA 0.074 62.251 62.100 0.128 0.000 1.015 213 T CB 1.844 70.760 68.868 0.080 0.000 1.044 213 T HN 0.983 nan 8.240 nan 0.000 0.520 214 E N 0.496 120.758 120.200 0.102 0.000 2.110 214 E HA -0.125 4.235 4.350 0.016 0.000 0.193 214 E C 2.274 178.908 176.600 0.058 0.000 0.988 214 E CA 1.134 57.584 56.400 0.083 0.000 0.804 214 E CB -0.541 29.176 29.700 0.028 0.000 0.745 214 E HN 0.806 nan 8.360 nan 0.000 0.458 215 A N 0.878 123.727 122.820 0.049 0.000 1.933 215 A HA -0.216 4.114 4.320 0.016 0.000 0.218 215 A C 1.885 179.497 177.584 0.046 0.000 1.175 215 A CA 1.606 53.659 52.037 0.028 0.000 0.628 215 A CB -0.428 18.586 19.000 0.024 0.000 0.814 215 A HN 0.308 nan 8.150 nan 0.000 0.444 216 E N -0.256 120.009 120.200 0.109 0.000 2.072 216 E HA -0.062 4.298 4.350 0.016 0.000 0.191 216 E C 2.331 179.015 176.600 0.139 0.000 0.985 216 E CA 0.885 57.390 56.400 0.174 0.000 0.801 216 E CB -0.275 29.558 29.700 0.223 0.000 0.750 216 E HN 0.617 nan 8.360 nan 0.000 0.452 217 A N 1.766 124.619 122.820 0.055 0.000 1.877 217 A HA -0.219 4.111 4.320 0.016 0.000 0.216 217 A C 1.889 179.313 177.584 -0.267 0.000 1.186 217 A CA 1.548 53.427 52.037 -0.264 0.000 0.620 217 A CB -0.487 18.446 19.000 -0.111 0.000 0.822 217 A HN 0.134 nan 8.150 nan 0.000 0.443 218 N N 0.411 119.030 118.700 -0.134 0.000 2.166 218 N HA -0.091 4.659 4.740 0.016 0.000 0.186 218 N C 1.876 177.290 175.510 -0.160 0.000 1.019 218 N CA 1.448 54.413 53.050 -0.141 0.000 0.856 218 N CB -0.598 37.834 38.487 -0.093 0.000 0.993 218 N HN 0.479 nan 8.380 nan 0.000 0.426 219 A N 0.637 123.383 122.820 -0.123 0.000 1.865 219 A HA -0.117 4.212 4.320 0.016 0.000 0.217 219 A C 2.458 179.938 177.584 -0.173 0.000 1.191 219 A CA 1.724 53.691 52.037 -0.117 0.000 0.623 219 A CB -1.050 17.933 19.000 -0.029 0.000 0.826 219 A HN 0.159 nan 8.150 nan 0.000 0.444 220 V N -0.450 119.304 119.914 -0.266 0.000 2.453 220 V HA -0.043 4.086 4.120 0.016 0.000 0.247 220 V C 2.762 178.638 176.094 -0.363 0.000 1.048 220 V CA 2.008 64.047 62.300 -0.435 0.000 1.049 220 V CB -0.599 30.687 31.823 -0.895 0.000 0.672 220 V HN 0.605 nan 8.190 nan 0.000 0.457 221 A N -0.788 121.823 122.820 -0.349 0.000 1.933 221 A HA -0.183 4.147 4.320 0.016 0.000 0.218 221 A C 2.319 179.809 177.584 -0.157 0.000 1.175 221 A CA 2.447 54.336 52.037 -0.247 0.000 0.628 221 A CB -1.010 17.841 19.000 -0.249 0.000 0.814 221 A HN 0.537 nan 8.150 nan 0.000 0.444 222 T N 0.130 114.578 114.554 -0.177 0.000 2.708 222 T HA -0.144 4.216 4.350 0.016 0.000 0.266 222 T C 1.848 176.440 174.700 -0.180 0.000 1.037 222 T CA 1.563 63.535 62.100 -0.214 0.000 1.146 222 T CB -0.390 68.315 68.868 -0.272 0.000 0.865 222 T HN 0.328 nan 8.240 nan 0.000 0.435 223 L N 0.848 122.017 121.223 -0.090 0.000 2.046 223 L HA -0.031 4.318 4.340 0.016 0.000 0.208 223 L C 2.255 179.197 176.870 0.120 0.000 1.077 223 L CA 1.735 56.585 54.840 0.017 0.000 0.747 223 L CB -0.649 41.401 42.059 -0.014 0.000 0.896 223 L HN 0.164 nan 8.230 nan 0.000 0.432 224 M N -1.119 118.512 119.600 0.052 0.000 2.086 224 M HA -0.188 4.301 4.480 0.016 0.000 0.261 224 M C 2.342 178.751 176.300 0.182 0.000 1.067 224 M CA 1.799 57.160 55.300 0.102 0.000 1.116 224 M CB -1.307 31.312 32.600 0.032 0.000 1.348 224 M HN 0.453 nan 8.290 nan 0.000 0.407 225 L N -0.077 121.239 121.223 0.155 0.000 2.017 225 L HA -0.182 4.168 4.340 0.016 0.000 0.208 225 L C 2.324 179.395 176.870 0.335 0.000 1.073 225 L CA 1.967 56.929 54.840 0.205 0.000 0.745 225 L CB -0.940 41.191 42.059 0.120 0.000 0.894 225 L HN 0.343 nan 8.230 nan 0.000 0.432 226 H N -1.733 117.445 119.070 0.179 0.000 2.389 226 H HA -0.154 4.411 4.556 0.015 0.000 0.299 226 H C 2.302 177.995 175.328 0.607 0.000 1.081 226 H CA 1.308 57.533 56.048 0.294 0.000 1.345 226 H CB -0.114 29.894 29.762 0.410 0.000 1.393 226 H HN 0.467 nan 8.280 nan 0.000 0.520 227 C N 0.207 119.888 119.300 0.636 0.000 2.425 227 C HA -0.081 4.389 4.460 0.016 0.000 0.277 227 C C 3.012 178.214 174.990 0.353 0.000 1.280 227 C CA 1.011 60.318 59.018 0.481 0.000 1.744 227 C CB -1.146 26.740 27.740 0.243 0.000 1.989 227 C HN 0.710 nan 8.230 nan 0.000 0.491 228 G N 0.308 109.289 108.800 0.301 0.000 2.414 228 G HA2 -0.146 3.824 3.960 0.016 0.000 0.215 228 G HA3 -0.146 3.824 3.960 0.016 0.000 0.215 228 G C 1.694 176.723 174.900 0.216 0.000 1.188 228 G CA 1.244 46.464 45.100 0.200 0.000 0.783 228 G HN 0.370 nan 8.290 nan 0.000 0.537 229 V N 1.768 121.863 119.914 0.301 0.000 2.332 229 V HA -0.168 3.962 4.120 0.016 0.000 0.248 229 V C 3.352 179.642 176.094 0.326 0.000 1.055 229 V CA 2.039 64.499 62.300 0.266 0.000 1.038 229 V CB -0.913 30.978 31.823 0.112 0.000 0.651 229 V HN 0.475 nan 8.190 nan 0.000 0.450 230 A N -0.682 122.380 122.820 0.404 0.000 2.024 230 A HA -0.184 4.146 4.320 0.016 0.000 0.220 230 A C 2.246 179.997 177.584 0.278 0.000 1.164 230 A CA 2.121 54.347 52.037 0.316 0.000 0.643 230 A CB -0.441 18.836 19.000 0.461 0.000 0.806 230 A HN 0.522 nan 8.150 nan 0.000 0.451 231 S N -1.209 114.626 115.700 0.224 0.000 2.634 231 S HA 0.249 4.729 4.470 0.016 0.000 0.221 231 S C 0.397 175.055 174.600 0.097 0.000 0.952 231 S CA 0.459 58.738 58.200 0.131 0.000 0.930 231 S CB 0.063 63.308 63.200 0.076 0.000 0.780 231 S HN 0.600 nan 8.310 nan 0.000 0.498 232 E N 0.631 120.922 120.200 0.152 0.000 2.389 232 E HA -0.213 4.147 4.350 0.016 0.000 0.243 232 E C -0.090 176.529 176.600 0.032 0.000 1.154 232 E CA 0.126 56.617 56.400 0.152 0.000 0.723 232 E CB -1.775 28.028 29.700 0.171 0.000 1.261 232 E HN 0.420 nan 8.360 nan 0.000 0.390 233 M N 0.802 120.355 119.600 -0.077 0.000 2.250 233 M HA 0.004 4.494 4.480 0.016 0.000 0.337 233 M C -0.025 176.108 176.300 -0.279 0.000 1.161 233 M CA 1.256 56.360 55.300 -0.325 0.000 1.088 233 M CB 0.544 32.674 32.600 -0.783 0.000 1.639 233 M HN 0.173 nan 8.290 nan 0.000 0.447 234 Q N 4.333 123.990 119.800 -0.239 0.000 2.465 234 Q HA 0.239 4.588 4.340 0.016 0.000 0.237 234 Q C -1.509 174.459 176.000 -0.053 0.000 1.051 234 Q CA -0.272 55.494 55.803 -0.062 0.000 0.874 234 Q CB 0.516 29.235 28.738 -0.032 0.000 1.207 234 Q HN 0.651 nan 8.270 nan 0.000 0.508 235 Y N 0.377 120.756 120.300 0.131 0.000 2.336 235 Y HA 0.479 5.040 4.550 0.019 0.000 0.331 235 Y C 1.121 177.102 175.900 0.134 0.000 1.211 235 Y CA 0.188 58.338 58.100 0.083 0.000 1.346 235 Y CB 1.249 39.712 38.460 0.005 0.000 1.271 235 Y HN 0.581 nan 8.280 nan 0.000 0.538 236 G N 0.184 109.122 108.800 0.230 0.000 2.684 236 G HA2 0.500 4.470 3.960 0.016 0.000 0.290 236 G HA3 0.500 4.470 3.960 0.016 0.000 0.290 236 G C -0.633 174.312 174.900 0.074 0.000 1.425 236 G CA -0.467 44.740 45.100 0.179 0.000 0.822 236 G HN 0.880 nan 8.290 nan 0.000 0.482 237 G N -0.495 108.344 108.800 0.065 0.000 2.621 237 G HA2 0.504 4.474 3.960 0.016 0.000 0.271 237 G HA3 0.504 4.474 3.960 0.016 0.000 0.271 237 G C -0.717 174.231 174.900 0.081 0.000 1.236 237 G CA -0.655 44.469 45.100 0.041 0.000 0.958 237 G HN 0.379 nan 8.290 nan 0.000 0.512 238 P HA -0.109 nan 4.420 nan 0.000 0.218 238 P C 1.001 178.377 177.300 0.126 0.000 1.148 238 P CA 1.060 64.228 63.100 0.113 0.000 0.822 238 P CB 0.217 31.973 31.700 0.094 0.000 0.784 239 N N -0.740 118.020 118.700 0.100 0.000 2.336 239 N HA -0.008 4.741 4.740 0.016 0.000 0.189 239 N C 1.084 176.648 175.510 0.090 0.000 1.113 239 N CA 0.497 53.603 53.050 0.093 0.000 0.858 239 N CB 0.345 38.878 38.487 0.076 0.000 0.970 239 N HN 0.228 nan 8.380 nan 0.000 0.471 240 E N -0.122 120.138 120.200 0.100 0.000 2.364 240 E HA 0.279 4.638 4.350 0.016 0.000 0.203 240 E C 0.773 177.433 176.600 0.101 0.000 0.888 240 E CA 0.293 56.753 56.400 0.099 0.000 0.989 240 E CB 0.424 30.192 29.700 0.114 0.000 0.985 240 E HN 0.225 nan 8.360 nan 0.000 0.499 241 G N 0.265 109.135 108.800 0.116 0.000 2.814 241 G HA2 -0.161 3.808 3.960 0.016 0.000 0.677 241 G HA3 -0.161 3.808 3.960 0.016 0.000 0.677 241 G C -0.291 174.666 174.900 0.096 0.000 1.429 241 G CA -0.262 44.909 45.100 0.118 0.000 0.868 241 G HN 0.103 nan 8.290 nan 0.000 0.553 242 S N 0.113 115.857 115.700 0.073 0.000 2.519 242 S HA 0.792 5.271 4.470 0.016 0.000 0.309 242 S C 0.510 175.061 174.600 -0.081 0.000 1.100 242 S CA 0.077 58.274 58.200 -0.005 0.000 1.059 242 S CB 1.778 64.979 63.200 0.002 0.000 1.008 242 S HN 1.696 nan 8.310 nan 0.000 0.478 243 G N 1.247 109.963 108.800 -0.140 0.000 2.452 243 G HA2 0.777 4.747 3.960 0.016 0.000 0.324 243 G HA3 0.777 4.747 3.960 0.016 0.000 0.324 243 G C -1.079 173.641 174.900 -0.301 0.000 1.214 243 G CA -0.760 44.218 45.100 -0.203 0.000 0.947 243 G HN 0.922 nan 8.290 nan 0.000 0.478 244 A N 1.000 123.611 122.820 -0.348 0.000 2.539 244 A HA 0.776 5.105 4.320 0.016 0.000 0.296 244 A C -1.612 175.704 177.584 -0.447 0.000 1.073 244 A CA -0.763 51.059 52.037 -0.360 0.000 0.700 244 A CB 1.059 19.947 19.000 -0.187 0.000 1.296 244 A HN 0.661 nan 8.150 nan 0.000 0.405 245 Y N 1.646 121.870 120.300 -0.126 0.000 2.310 245 Y HA 0.266 4.824 4.550 0.013 0.000 0.326 245 Y C 1.652 177.405 175.900 -0.245 0.000 1.151 245 Y CA -0.836 57.150 58.100 -0.192 0.000 1.195 245 Y CB 1.151 39.498 38.460 -0.188 0.000 1.210 245 Y HN 0.610 nan 8.280 nan 0.000 0.483 246 M N 0.721 120.210 119.600 -0.186 0.000 2.279 246 M HA -0.172 4.318 4.480 0.016 0.000 0.264 246 M C 2.146 178.211 176.300 -0.392 0.000 1.062 246 M CA 1.293 56.435 55.300 -0.264 0.000 1.099 246 M CB -1.082 31.396 32.600 -0.204 0.000 1.394 246 M HN 0.853 nan 8.290 nan 0.000 0.426 247 T N 0.557 114.700 114.554 -0.685 0.000 2.788 247 T HA -0.148 4.212 4.350 0.016 0.000 0.268 247 T C 1.315 175.932 174.700 -0.138 0.000 1.044 247 T CA 1.622 63.430 62.100 -0.486 0.000 1.139 247 T CB -0.040 68.551 68.868 -0.462 0.000 0.867 247 T HN 0.303 nan 8.240 nan 0.000 0.454 248 D N 0.136 120.491 120.400 -0.075 0.000 2.162 248 D HA -0.025 4.624 4.640 0.016 0.000 0.203 248 D C 2.327 178.645 176.300 0.030 0.000 0.967 248 D CA 0.744 54.751 54.000 0.012 0.000 0.840 248 D CB -0.788 40.056 40.800 0.072 0.000 0.972 248 D HN 0.444 nan 8.370 nan 0.000 0.482 249 C N 1.382 120.684 119.300 0.002 0.000 2.413 249 C HA -0.099 4.371 4.460 0.016 0.000 0.276 249 C C 2.924 177.935 174.990 0.035 0.000 1.236 249 C CA 1.620 60.653 59.018 0.024 0.000 1.735 249 C CB -0.985 26.742 27.740 -0.021 0.000 2.031 249 C HN 0.333 nan 8.230 nan 0.000 0.474 250 A N 0.327 123.155 122.820 0.014 0.000 1.902 250 A HA 0.113 4.442 4.320 0.016 0.000 0.217 250 A C 2.502 180.106 177.584 0.034 0.000 1.181 250 A CA 2.332 54.386 52.037 0.028 0.000 0.623 250 A CB -1.255 17.788 19.000 0.071 0.000 0.818 250 A HN 0.914 nan 8.150 nan 0.000 0.443 251 A N -0.578 122.255 122.820 0.023 0.000 1.902 251 A HA 0.096 4.426 4.320 0.016 0.000 0.217 251 A C 2.374 179.943 177.584 -0.025 0.000 1.181 251 A CA 1.995 54.027 52.037 -0.008 0.000 0.623 251 A CB -1.285 17.703 19.000 -0.019 0.000 0.818 251 A HN 0.733 nan 8.150 nan 0.000 0.443 252 G N -0.602 108.234 108.800 0.059 0.000 2.421 252 G HA2 -0.036 3.934 3.960 0.016 0.000 0.217 252 G HA3 -0.036 3.934 3.960 0.016 0.000 0.217 252 G C 1.535 176.566 174.900 0.219 0.000 1.143 252 G CA 0.798 45.990 45.100 0.155 0.000 0.784 252 G HN 0.413 nan 8.290 nan 0.000 0.541 253 L N -0.173 121.198 121.223 0.246 0.000 2.046 253 L HA -0.055 4.295 4.340 0.016 0.000 0.208 253 L C 3.188 180.245 176.870 0.312 0.000 1.077 253 L CA 0.998 56.061 54.840 0.371 0.000 0.747 253 L CB -0.260 41.894 42.059 0.158 0.000 0.896 253 L HN 0.150 nan 8.230 nan 0.000 0.432 254 R N -0.968 119.604 120.500 0.121 0.000 2.070 254 R HA -0.127 4.223 4.340 0.016 0.000 0.233 254 R C 2.256 178.516 176.300 -0.067 0.000 1.137 254 R CA 1.970 58.094 56.100 0.039 0.000 0.945 254 R CB -0.649 29.642 30.300 -0.015 0.000 0.845 254 R HN 0.304 nan 8.270 nan 0.000 0.430 255 T N -0.367 114.055 114.554 -0.221 0.000 2.852 255 T HA -0.048 4.312 4.350 0.016 0.000 0.256 255 T C 1.442 175.793 174.700 -0.581 0.000 1.038 255 T CA 1.151 62.963 62.100 -0.479 0.000 1.141 255 T CB -0.130 68.270 68.868 -0.780 0.000 0.869 255 T HN 0.289 nan 8.240 nan 0.000 0.439 256 Y N -1.094 118.980 120.300 -0.377 0.000 2.509 256 Y HA 0.331 4.892 4.550 0.018 0.000 0.270 256 Y C 1.434 176.897 175.900 -0.728 0.000 1.103 256 Y CA 0.044 57.644 58.100 -0.834 0.000 1.278 256 Y CB 0.217 37.573 38.460 -1.841 0.000 1.087 256 Y HN 0.162 nan 8.280 nan 0.000 0.542 257 F N -1.230 118.683 119.950 -0.062 0.000 2.724 257 F HA 0.366 4.901 4.527 0.013 0.000 0.306 257 F C 1.670 177.333 175.800 -0.228 0.000 1.100 257 F CA 0.400 58.391 58.000 -0.016 0.000 1.255 257 F CB 0.794 39.921 39.000 0.211 0.000 1.072 257 F HN -0.010 nan 8.300 nan 0.000 0.589 258 G N 0.665 109.455 108.800 -0.017 0.000 2.147 258 G HA2 -0.322 3.648 3.960 0.016 0.000 0.244 258 G HA3 -0.322 3.648 3.960 0.016 0.000 0.244 258 G C -0.075 174.750 174.900 -0.125 0.000 1.005 258 G CA -0.465 44.577 45.100 -0.097 0.000 0.713 258 G HN 0.200 nan 8.290 nan 0.000 0.515 259 F N 2.280 122.281 119.950 0.085 0.000 2.566 259 F HA 0.305 4.841 4.527 0.015 0.000 0.349 259 F C 2.239 178.003 175.800 -0.061 0.000 1.245 259 F CA 0.497 58.495 58.000 -0.003 0.000 1.169 259 F CB 0.225 39.175 39.000 -0.083 0.000 1.470 259 F HN 0.211 nan 8.300 nan 0.000 0.634 260 T N -2.449 112.153 114.554 0.080 0.000 2.737 260 T HA -0.251 4.109 4.350 0.016 0.000 0.269 260 T C 1.270 175.983 174.700 0.023 0.000 1.040 260 T CA 1.811 63.935 62.100 0.039 0.000 1.142 260 T CB -0.109 68.780 68.868 0.036 0.000 0.861 260 T HN 0.316 nan 8.240 nan 0.000 0.456 261 D N 1.885 122.280 120.400 -0.009 0.000 2.340 261 D HA 0.410 5.059 4.640 0.016 0.000 0.220 261 D C 0.877 177.119 176.300 -0.097 0.000 1.039 261 D CA 0.345 54.319 54.000 -0.043 0.000 0.866 261 D CB -0.292 40.491 40.800 -0.029 0.000 0.913 261 D HN 0.718 nan 8.370 nan 0.000 0.523 262 A N 1.475 124.240 122.820 -0.093 0.000 2.540 262 A HA 0.307 4.637 4.320 0.016 0.000 0.239 262 A C 0.454 178.011 177.584 -0.045 0.000 1.061 262 A CA 0.186 52.155 52.037 -0.113 0.000 0.758 262 A CB -0.006 18.950 19.000 -0.074 0.000 0.991 262 A HN 0.245 nan 8.150 nan 0.000 0.502 263 E N 1.137 121.312 120.200 -0.040 0.000 2.375 263 E HA 0.474 4.834 4.350 0.016 0.000 0.280 263 E C -1.325 175.307 176.600 0.054 0.000 0.972 263 E CA -0.830 55.581 56.400 0.019 0.000 0.782 263 E CB 0.858 30.562 29.700 0.007 0.000 1.229 263 E HN 0.735 nan 8.360 nan 0.000 0.439 264 Y N 4.039 124.323 120.300 -0.025 0.000 2.323 264 Y HA 0.654 5.248 4.550 0.073 0.000 0.331 264 Y C -0.635 175.280 175.900 0.026 0.000 1.092 264 Y CA -0.804 57.285 58.100 -0.019 0.000 1.150 264 Y CB 0.912 39.362 38.460 -0.017 0.000 1.200 264 Y HN 0.675 nan 8.280 nan 0.000 0.472 265 I N 2.439 122.784 120.570 -0.374 0.000 2.934 265 I HA 0.674 4.854 4.170 0.016 0.000 0.306 265 I C -1.135 174.831 176.117 -0.252 0.000 1.110 265 I CA -0.871 60.214 61.300 -0.357 0.000 1.019 265 I CB 2.467 40.471 38.000 0.008 0.000 1.227 265 I HN 0.630 nan 8.210 nan 0.000 0.434 266 T N 1.972 116.445 114.554 -0.136 0.000 2.863 266 T HA 0.365 4.724 4.350 0.016 0.000 0.285 266 T C 0.676 175.299 174.700 -0.127 0.000 1.009 266 T CA -0.571 61.477 62.100 -0.086 0.000 0.989 266 T CB 1.841 70.658 68.868 -0.086 0.000 1.004 266 T HN 0.828 nan 8.240 nan 0.000 0.455 267 R N 2.926 123.065 120.500 -0.602 0.000 2.120 267 R HA -0.010 4.340 4.340 0.016 0.000 0.234 267 R C 2.195 178.267 176.300 -0.380 0.000 1.123 267 R CA 1.621 57.060 56.100 -1.101 0.000 0.975 267 R CB -0.457 28.981 30.300 -1.435 0.000 0.866 267 R HN 0.714 nan 8.270 nan 0.000 0.446 268 A N 0.607 123.297 122.820 -0.217 0.000 2.076 268 A HA -0.161 4.168 4.320 0.016 0.000 0.220 268 A C 1.423 178.949 177.584 -0.096 0.000 1.160 268 A CA 1.551 53.513 52.037 -0.125 0.000 0.653 268 A CB -0.569 18.373 19.000 -0.096 0.000 0.801 268 A HN 0.563 nan 8.150 nan 0.000 0.455 269 N N -2.190 116.460 118.700 -0.084 0.000 2.467 269 N HA 0.076 4.826 4.740 0.016 0.000 0.184 269 N C -0.836 174.447 175.510 -0.377 0.000 1.106 269 N CA 0.154 53.070 53.050 -0.225 0.000 0.892 269 N CB 0.124 38.422 38.487 -0.315 0.000 0.969 269 N HN 0.564 nan 8.380 nan 0.000 0.454 270 Y N -0.127 120.154 120.300 -0.031 0.000 2.499 270 Y HA 0.219 4.739 4.550 -0.050 0.000 0.347 270 Y C 0.694 176.609 175.900 0.025 0.000 0.987 270 Y CA -1.404 56.728 58.100 0.053 0.000 1.044 270 Y CB 1.181 39.776 38.460 0.224 0.000 1.245 270 Y HN -0.161 nan 8.280 nan 0.000 0.461 271 T N -2.391 112.285 114.554 0.203 0.000 2.813 271 T HA 0.043 4.403 4.350 0.016 0.000 0.297 271 T C 0.659 175.474 174.700 0.191 0.000 1.036 271 T CA -0.461 61.726 62.100 0.144 0.000 1.044 271 T CB 0.698 69.636 68.868 0.116 0.000 0.993 271 T HN 0.588 nan 8.240 nan 0.000 0.535 272 D N 0.898 121.381 120.400 0.139 0.000 2.123 272 D HA -0.088 4.561 4.640 0.016 0.000 0.196 272 D C 1.993 178.402 176.300 0.181 0.000 0.992 272 D CA 1.418 55.515 54.000 0.161 0.000 0.833 272 D CB -0.200 40.672 40.800 0.120 0.000 0.954 272 D HN 0.719 nan 8.370 nan 0.000 0.455 273 E N 0.781 121.072 120.200 0.151 0.000 2.077 273 E HA -0.142 4.218 4.350 0.016 0.000 0.193 273 E C 2.199 178.885 176.600 0.144 0.000 0.989 273 E CA 0.815 57.300 56.400 0.140 0.000 0.800 273 E CB -0.225 29.553 29.700 0.131 0.000 0.746 273 E HN 0.384 nan 8.360 nan 0.000 0.452 274 Q N -0.635 119.279 119.800 0.191 0.000 2.079 274 Q HA -0.127 4.223 4.340 0.016 0.000 0.200 274 Q C 1.933 178.029 176.000 0.160 0.000 0.974 274 Q CA 1.123 57.056 55.803 0.217 0.000 0.840 274 Q CB -0.309 28.636 28.738 0.345 0.000 0.898 274 Q HN 0.460 nan 8.270 nan 0.000 0.430 275 W N 0.474 121.751 121.300 -0.039 0.000 2.358 275 W HA -0.186 4.465 4.660 -0.014 0.000 0.303 275 W C 1.528 177.894 176.519 -0.255 0.000 1.208 275 W CA 0.953 58.186 57.345 -0.187 0.000 1.274 275 W CB 0.100 29.516 29.460 -0.074 0.000 1.138 275 W HN 0.226 nan 8.180 nan 0.000 0.515 276 M N 0.572 120.095 119.600 -0.129 0.000 2.229 276 M HA -0.140 4.349 4.480 0.016 0.000 0.264 276 M C 1.345 177.133 176.300 -0.852 0.000 1.063 276 M CA 1.392 56.336 55.300 -0.594 0.000 1.114 276 M CB -1.720 30.602 32.600 -0.464 0.000 1.387 276 M HN -0.121 nan 8.290 nan 0.000 0.420 277 D N 0.528 120.720 120.400 -0.347 0.000 2.178 277 D HA -0.054 4.596 4.640 0.016 0.000 0.201 277 D C 2.125 178.253 176.300 -0.286 0.000 0.980 277 D CA 0.968 54.851 54.000 -0.195 0.000 0.842 277 D CB -0.110 40.764 40.800 0.123 0.000 0.948 277 D HN 0.350 nan 8.370 nan 0.000 0.472 278 I N 0.176 120.539 120.570 -0.346 0.000 2.179 278 I HA -0.237 3.943 4.170 0.016 0.000 0.242 278 I C 2.386 178.242 176.117 -0.434 0.000 1.088 278 I CA 0.592 61.669 61.300 -0.372 0.000 1.357 278 I CB -0.218 37.459 38.000 -0.539 0.000 1.051 278 I HN -0.105 nan 8.210 nan 0.000 0.409 279 V N 0.933 120.469 119.914 -0.629 0.000 2.255 279 V HA -0.302 3.827 4.120 0.016 0.000 0.247 279 V C 2.331 178.170 176.094 -0.425 0.000 1.051 279 V CA 2.070 64.039 62.300 -0.551 0.000 1.018 279 V CB -0.771 30.654 31.823 -0.662 0.000 0.641 279 V HN 0.216 nan 8.190 nan 0.000 0.445 280 F N 0.426 120.024 119.950 -0.586 0.000 2.134 280 F HA -0.141 4.400 4.527 0.023 0.000 0.299 280 F C 2.844 178.372 175.800 -0.454 0.000 1.097 280 F CA 1.511 59.004 58.000 -0.846 0.000 1.264 280 F CB -1.453 36.629 39.000 -1.529 0.000 1.001 280 F HN 0.147 nan 8.300 nan 0.000 0.479 281 S N -0.403 115.184 115.700 -0.188 0.000 2.368 281 S HA -0.155 4.325 4.470 0.016 0.000 0.225 281 S C 2.100 176.719 174.600 0.031 0.000 1.030 281 S CA 1.300 59.544 58.200 0.073 0.000 0.999 281 S CB -0.191 63.078 63.200 0.115 0.000 0.844 281 S HN 0.299 nan 8.310 nan 0.000 0.459 282 E N 0.819 121.008 120.200 -0.018 0.000 2.072 282 E HA -0.030 4.330 4.350 0.016 0.000 0.191 282 E C 2.147 178.747 176.600 0.000 0.000 0.985 282 E CA 0.672 57.083 56.400 0.019 0.000 0.801 282 E CB -0.338 29.386 29.700 0.040 0.000 0.750 282 E HN 0.411 nan 8.360 nan 0.000 0.452 283 L N 0.915 122.178 121.223 0.066 0.000 2.141 283 L HA -0.088 4.262 4.340 0.016 0.000 0.209 283 L C 2.320 179.234 176.870 0.073 0.000 1.094 283 L CA 1.339 56.240 54.840 0.101 0.000 0.763 283 L CB -1.435 40.772 42.059 0.247 0.000 0.908 283 L HN 0.131 nan 8.230 nan 0.000 0.437 284 T N -0.073 114.575 114.554 0.157 0.000 2.737 284 T HA -0.219 4.141 4.350 0.016 0.000 0.269 284 T C 1.760 176.443 174.700 -0.029 0.000 1.040 284 T CA 1.319 63.482 62.100 0.104 0.000 1.142 284 T CB -0.078 68.911 68.868 0.201 0.000 0.861 284 T HN 0.289 nan 8.240 nan 0.000 0.456 285 K N 0.213 120.526 120.400 -0.145 0.000 2.525 285 K HA 0.233 4.563 4.320 0.016 0.000 0.192 285 K C 1.214 177.583 176.600 -0.385 0.000 1.029 285 K CA 0.331 56.408 56.287 -0.350 0.000 1.029 285 K CB 0.195 32.327 32.500 -0.614 0.000 0.814 285 K HN 0.379 nan 8.250 nan 0.000 0.503 286 G N 2.046 110.742 108.800 -0.172 0.000 2.182 286 G HA2 -0.262 3.707 3.960 0.016 0.000 0.248 286 G HA3 -0.262 3.707 3.960 0.016 0.000 0.248 286 G C -0.744 174.293 174.900 0.227 0.000 1.042 286 G CA -0.222 44.885 45.100 0.013 0.000 0.775 286 G HN 0.604 nan 8.290 nan 0.000 0.501 287 H N 0.490 119.639 119.070 0.132 0.000 2.691 287 H HA 0.369 4.933 4.556 0.014 0.000 0.281 287 H C -2.392 172.963 175.328 0.044 0.000 1.121 287 H CA -2.299 53.892 56.048 0.239 0.000 1.254 287 H CB 1.515 31.440 29.762 0.272 0.000 1.390 287 H HN 0.172 nan 8.280 nan 0.000 0.491 288 P HA 0.014 nan 4.420 nan 0.000 0.269 288 P C -0.451 176.833 177.300 -0.026 0.000 1.209 288 P CA -0.057 62.962 63.100 -0.136 0.000 0.776 288 P CB 1.091 32.571 31.700 -0.366 0.000 0.876 289 L N 3.048 124.239 121.223 -0.053 0.000 2.313 289 L HA 0.457 4.807 4.340 0.016 0.000 0.283 289 L C 0.350 177.192 176.870 -0.046 0.000 1.013 289 L CA -0.858 53.959 54.840 -0.038 0.000 0.816 289 L CB 1.072 43.116 42.059 -0.025 0.000 1.236 289 L HN 0.238 nan 8.230 nan 0.000 0.419 290 I N 3.229 123.759 120.570 -0.067 0.000 2.471 290 I HA 0.127 4.306 4.170 0.016 0.000 0.286 290 I C -0.751 175.315 176.117 -0.085 0.000 1.079 290 I CA 0.278 61.527 61.300 -0.084 0.000 1.398 290 I CB 0.281 38.222 38.000 -0.098 0.000 1.403 290 I HN 0.469 nan 8.210 nan 0.000 0.530 291 Y N 4.949 125.025 120.300 -0.374 0.000 2.504 291 Y HA 0.738 5.303 4.550 0.026 0.000 0.344 291 Y C 0.091 175.560 175.900 -0.718 0.000 1.023 291 Y CA -0.203 57.598 58.100 -0.499 0.000 1.020 291 Y CB 2.093 40.170 38.460 -0.638 0.000 1.282 291 Y HN 0.683 nan 8.280 nan 0.000 0.454 292 G N 1.341 109.864 108.800 -0.462 0.000 2.344 292 G HA2 0.494 4.464 3.960 0.016 0.000 0.282 292 G HA3 0.494 4.464 3.960 0.016 0.000 0.282 292 G C -0.991 173.634 174.900 -0.457 0.000 1.281 292 G CA -0.032 44.819 45.100 -0.415 0.000 0.877 292 G HN 1.401 nan 8.290 nan 0.000 0.494 293 G N -2.154 106.197 108.800 -0.748 0.000 2.349 293 G HA2 0.821 4.790 3.960 0.016 0.000 0.294 293 G HA3 0.821 4.790 3.960 0.016 0.000 0.294 293 G C -0.869 173.590 174.900 -0.735 0.000 1.380 293 G CA 0.921 45.673 45.100 -0.581 0.000 0.811 293 G HN 2.127 nan 8.290 nan 0.000 0.519 303 A N 2.791 125.639 122.820 0.047 0.000 2.327 303 A HA 0.657 4.987 4.320 0.016 0.000 0.228 303 A C 1.320 178.893 177.584 -0.018 0.000 1.275 303 A CA 0.950 52.990 52.037 0.004 0.000 0.875 303 A CB -1.028 17.987 19.000 0.026 0.000 0.925 303 A HN 1.418 nan 8.150 nan 0.000 0.493 304 G N -0.290 108.521 108.800 0.019 0.000 2.741 304 G HA2 -0.011 3.959 3.960 0.016 0.000 0.222 304 G HA3 -0.011 3.959 3.960 0.016 0.000 0.222 304 G C -0.478 174.463 174.900 0.069 0.000 1.364 304 G CA -0.063 45.014 45.100 -0.039 0.000 0.866 304 G HN 1.811 nan 8.290 nan 0.000 0.555 305 H N -2.287 116.770 119.070 -0.022 0.000 2.930 305 H HA 0.941 5.507 4.556 0.017 0.000 0.371 305 H C -0.114 175.232 175.328 0.031 0.000 1.169 305 H CA -0.346 55.738 56.048 0.059 0.000 1.157 305 H CB 1.564 31.363 29.762 0.062 0.000 1.789 305 H HN 2.023 nan 8.280 nan 0.000 0.547 306 A N 1.668 124.632 122.820 0.240 0.000 2.605 306 A HA 0.689 5.018 4.320 0.016 0.000 0.294 306 A C -1.778 175.994 177.584 0.314 0.000 1.062 306 A CA -0.657 51.424 52.037 0.073 0.000 0.682 306 A CB 1.163 20.134 19.000 -0.049 0.000 1.278 306 A HN 0.899 nan 8.150 nan 0.000 0.410 307 F N -1.390 118.652 119.950 0.153 0.000 2.877 307 F HA 0.773 5.315 4.527 0.025 0.000 0.319 307 F C -1.364 174.436 175.800 0.000 0.000 1.174 307 F CA -1.272 56.779 58.000 0.085 0.000 0.903 307 F CB 0.939 39.971 39.000 0.052 0.000 1.357 307 F HN 0.421 nan 8.300 nan 0.000 0.472 308 V N 2.260 122.268 119.914 0.157 0.000 2.459 308 V HA 0.464 4.594 4.120 0.016 0.000 0.295 308 V C -0.182 175.906 176.094 -0.010 0.000 1.029 308 V CA -0.698 61.603 62.300 0.002 0.000 0.874 308 V CB 1.617 33.392 31.823 -0.079 0.000 0.985 308 V HN 0.629 nan 8.190 nan 0.000 0.438 309 I N 4.981 125.523 120.570 -0.046 0.000 2.325 309 I HA 0.326 4.505 4.170 0.016 0.000 0.291 309 I C 0.073 176.096 176.117 -0.156 0.000 1.019 309 I CA -0.027 61.205 61.300 -0.114 0.000 1.302 309 I CB 1.216 39.151 38.000 -0.108 0.000 1.401 309 I HN 0.813 nan 8.210 nan 0.000 0.485 310 D N 4.396 124.665 120.400 -0.219 0.000 2.599 310 D HA 0.368 5.018 4.640 0.016 0.000 0.249 310 D C 0.058 176.214 176.300 -0.240 0.000 1.313 310 D CA -0.306 53.539 54.000 -0.258 0.000 0.815 310 D CB 0.859 41.468 40.800 -0.318 0.000 1.077 310 D HN 0.620 nan 8.370 nan 0.000 0.492 311 G N -0.285 108.408 108.800 -0.178 0.000 2.315 311 G HA2 0.463 4.432 3.960 0.016 0.000 0.294 311 G HA3 0.463 4.432 3.960 0.016 0.000 0.294 311 G C -2.078 172.842 174.900 0.034 0.000 1.300 311 G CA -0.664 44.352 45.100 -0.140 0.000 0.843 311 G HN 0.293 nan 8.290 nan 0.000 0.527 312 Y N -1.048 119.302 120.300 0.083 0.000 2.641 312 Y HA 0.759 5.319 4.550 0.016 0.000 0.333 312 Y C -0.637 175.404 175.900 0.235 0.000 1.174 312 Y CA -1.333 56.885 58.100 0.198 0.000 1.057 312 Y CB 0.870 39.462 38.460 0.220 0.000 1.322 312 Y HN 0.913 nan 8.280 nan 0.000 0.457 313 N N 0.334 119.280 118.700 0.410 0.000 2.563 313 N HA 0.358 5.107 4.740 0.016 0.000 0.288 313 N C -0.081 175.518 175.510 0.147 0.000 1.246 313 N CA -0.854 52.272 53.050 0.125 0.000 0.946 313 N CB 1.229 39.644 38.487 -0.121 0.000 1.213 313 N HN 0.804 nan 8.380 nan 0.000 0.578 314 K N -0.930 119.486 120.400 0.027 0.000 2.209 314 K HA 0.001 4.331 4.320 0.016 0.000 0.204 314 K C 1.122 177.728 176.600 0.010 0.000 1.048 314 K CA 1.436 57.731 56.287 0.013 0.000 0.940 314 K CB -0.251 32.236 32.500 -0.021 0.000 0.729 314 K HN 0.649 nan 8.250 nan 0.000 0.451 315 A N 0.249 123.085 122.820 0.028 0.000 2.278 315 A HA 0.243 4.573 4.320 0.016 0.000 0.212 315 A C 1.352 178.995 177.584 0.098 0.000 1.213 315 A CA 0.689 52.753 52.037 0.045 0.000 0.840 315 A CB -0.235 18.785 19.000 0.033 0.000 0.866 315 A HN 0.397 nan 8.150 nan 0.000 0.489 316 G N -1.533 107.347 108.800 0.134 0.000 2.176 316 G HA2 -0.201 3.769 3.960 0.016 0.000 0.253 316 G HA3 -0.201 3.769 3.960 0.016 0.000 0.253 316 G C 0.024 175.105 174.900 0.303 0.000 0.979 316 G CA 0.217 45.466 45.100 0.248 0.000 0.641 316 G HN 0.371 nan 8.290 nan 0.000 0.530 317 L N 0.962 122.336 121.223 0.252 0.000 2.483 317 L HA 0.481 4.831 4.340 0.016 0.000 0.276 317 L C 1.201 178.268 176.870 0.329 0.000 1.213 317 L CA 0.188 55.187 54.840 0.265 0.000 0.843 317 L CB 1.106 43.301 42.059 0.227 0.000 1.107 317 L HN 0.534 nan 8.230 nan 0.000 0.487 318 V N -0.315 119.712 119.914 0.187 0.000 2.532 318 V HA 0.575 4.705 4.120 0.016 0.000 0.295 318 V C 0.277 176.203 176.094 -0.280 0.000 1.041 318 V CA -0.770 61.558 62.300 0.048 0.000 0.926 318 V CB 1.559 33.377 31.823 -0.008 0.000 0.992 318 V HN 0.746 nan 8.190 nan 0.000 0.457 319 S N 2.955 118.295 115.700 -0.600 0.000 2.505 319 S HA 0.531 5.011 4.470 0.016 0.000 0.276 319 S C -0.387 173.889 174.600 -0.540 0.000 1.274 319 S CA -0.305 57.322 58.200 -0.954 0.000 1.053 319 S CB 0.262 62.878 63.200 -0.973 0.000 0.919 319 S HN 0.858 nan 8.310 nan 0.000 0.490 320 V N 6.370 125.955 119.914 -0.549 0.000 2.540 320 V HA 0.444 4.574 4.120 0.016 0.000 0.302 320 V C -0.075 175.625 176.094 -0.657 0.000 1.035 320 V CA -1.070 60.817 62.300 -0.687 0.000 0.873 320 V CB 1.863 32.925 31.823 -1.268 0.000 0.992 320 V HN 0.875 nan 8.190 nan 0.000 0.428 321 N N 3.188 121.608 118.700 -0.466 0.000 2.501 321 N HA 0.227 4.976 4.740 0.016 0.000 0.245 321 N C 0.132 175.553 175.510 -0.149 0.000 0.974 321 N CA -0.455 52.432 53.050 -0.271 0.000 0.941 321 N CB 1.089 39.480 38.487 -0.160 0.000 1.122 321 N HN 0.727 nan 8.380 nan 0.000 0.507 322 W N 2.433 123.765 121.300 0.053 0.000 2.800 322 W HA 0.201 4.871 4.660 0.017 0.000 0.249 322 W C 1.653 178.309 176.519 0.228 0.000 1.294 322 W CA 0.157 57.579 57.345 0.128 0.000 1.402 322 W CB 0.250 29.746 29.460 0.060 0.000 1.126 322 W HN 0.753 nan 8.180 nan 0.000 0.652 323 G N -0.241 108.773 108.800 0.356 0.000 2.246 323 G HA2 -0.318 3.652 3.960 0.016 0.000 0.273 323 G HA3 -0.318 3.652 3.960 0.016 0.000 0.273 323 G C -0.236 174.883 174.900 0.365 0.000 1.055 323 G CA -0.037 45.232 45.100 0.281 0.000 0.851 323 G HN 0.462 nan 8.290 nan 0.000 0.500 324 W N 1.091 122.485 121.300 0.157 0.000 1.602 324 W HA 0.291 4.960 4.660 0.014 0.000 0.294 324 W C 0.441 177.022 176.519 0.103 0.000 0.838 324 W CA -0.168 57.245 57.345 0.114 0.000 2.320 324 W CB -0.350 29.172 29.460 0.103 0.000 2.318 324 W HN 0.384 nan 8.180 nan 0.000 0.467 325 N N 0.744 119.466 118.700 0.036 0.000 2.741 325 N HA -0.225 4.525 4.740 0.016 0.000 0.250 325 N C 1.040 176.631 175.510 0.136 0.000 1.115 325 N CA 1.775 54.866 53.050 0.069 0.000 0.724 325 N CB -1.545 36.930 38.487 -0.020 0.000 1.090 325 N HN 0.617 nan 8.380 nan 0.000 0.558 326 G N -0.722 108.179 108.800 0.169 0.000 2.199 326 G HA2 -0.303 3.666 3.960 0.016 0.000 0.254 326 G HA3 -0.303 3.666 3.960 0.016 0.000 0.254 326 G C -0.264 174.742 174.900 0.176 0.000 0.982 326 G CA 0.381 45.575 45.100 0.156 0.000 0.632 326 G HN 0.478 nan 8.290 nan 0.000 0.529 327 D N 0.696 121.212 120.400 0.193 0.000 2.487 327 D HA 0.338 4.988 4.640 0.016 0.000 0.243 327 D C 1.719 178.076 176.300 0.095 0.000 1.154 327 D CA 1.278 55.349 54.000 0.120 0.000 0.876 327 D CB 0.895 41.785 40.800 0.151 0.000 1.161 327 D HN 1.441 nan 8.370 nan 0.000 0.478 328 V N -0.094 119.857 119.914 0.062 0.000 3.292 328 V HA -0.313 3.817 4.120 0.016 0.000 0.184 328 V C -0.106 176.243 176.094 0.425 0.000 0.459 328 V CA 1.030 63.417 62.300 0.146 0.000 1.088 328 V CB -2.117 29.476 31.823 -0.383 0.000 1.239 328 V HN 0.472 nan 8.190 nan 0.000 1.148 329 D N 1.531 122.152 120.400 0.369 0.000 2.472 329 D HA 0.607 5.257 4.640 0.016 0.000 0.237 329 D C 0.763 177.181 176.300 0.195 0.000 1.141 329 D CA 1.712 55.858 54.000 0.244 0.000 0.875 329 D CB 1.333 42.181 40.800 0.079 0.000 1.192 329 D HN 1.209 nan 8.370 nan 0.000 0.450 330 G N 0.105 108.978 108.800 0.122 0.000 2.335 330 G HA2 0.231 4.200 3.960 0.016 0.000 0.291 330 G HA3 0.231 4.200 3.960 0.016 0.000 0.291 330 G C -1.885 172.882 174.900 -0.220 0.000 1.261 330 G CA -0.890 44.188 45.100 -0.036 0.000 0.871 330 G HN 0.331 nan 8.290 nan 0.000 0.491 331 Y N -0.063 119.942 120.300 -0.491 0.000 2.341 331 Y HA 0.718 5.278 4.550 0.018 0.000 0.337 331 Y C -0.569 174.912 175.900 -0.698 0.000 1.014 331 Y CA -0.192 57.673 58.100 -0.391 0.000 1.111 331 Y CB 1.920 40.235 38.460 -0.242 0.000 1.194 331 Y HN 0.468 nan 8.280 nan 0.000 0.462 332 Y N 1.151 121.397 120.300 -0.090 0.000 2.524 332 Y HA 0.370 4.930 4.550 0.016 0.000 0.347 332 Y C -0.445 175.505 175.900 0.083 0.000 1.005 332 Y CA -1.662 56.351 58.100 -0.144 0.000 1.025 332 Y CB 1.748 39.835 38.460 -0.621 0.000 1.275 332 Y HN 0.339 nan 8.280 nan 0.000 0.460 333 K N 3.314 123.987 120.400 0.454 0.000 2.322 333 K HA 0.282 4.612 4.320 0.016 0.000 0.283 333 K C 0.513 177.423 176.600 0.516 0.000 1.042 333 K CA 0.097 56.638 56.287 0.423 0.000 0.958 333 K CB 0.654 33.380 32.500 0.377 0.000 0.984 333 K HN 0.773 nan 8.250 nan 0.000 0.473 334 I N -0.934 119.849 120.570 0.356 0.000 4.456 334 I HA 0.040 4.220 4.170 0.016 0.000 0.329 334 I C 1.070 177.360 176.117 0.288 0.000 1.313 334 I CA -0.219 61.300 61.300 0.364 0.000 1.205 334 I CB 0.225 38.428 38.000 0.339 0.000 1.179 334 I HN 0.422 nan 8.210 nan 0.000 0.419 335 D N 3.593 124.131 120.400 0.231 0.000 2.123 335 D HA -0.240 4.410 4.640 0.016 0.000 0.196 335 D C 1.872 178.272 176.300 0.167 0.000 0.992 335 D CA 1.889 56.005 54.000 0.193 0.000 0.833 335 D CB -0.734 40.168 40.800 0.171 0.000 0.954 335 D HN 0.551 nan 8.370 nan 0.000 0.455 336 L N -1.515 119.800 121.223 0.153 0.000 2.610 336 L HA 0.214 4.564 4.340 0.016 0.000 0.232 336 L C 1.128 178.047 176.870 0.081 0.000 1.149 336 L CA 0.364 55.266 54.840 0.103 0.000 0.872 336 L CB -1.257 40.852 42.059 0.083 0.000 0.992 336 L HN -0.027 nan 8.230 nan 0.000 0.447 337 L N 1.569 122.864 121.223 0.121 0.000 2.583 337 L HA 0.207 4.556 4.340 0.016 0.000 0.239 337 L C 0.317 177.243 176.870 0.094 0.000 1.347 337 L CA -0.240 54.662 54.840 0.104 0.000 1.246 337 L CB -1.077 41.097 42.059 0.192 0.000 1.496 337 L HN 0.288 nan 8.230 nan 0.000 0.413 338 N N 1.978 120.713 118.700 0.057 0.000 2.454 338 N HA 0.098 4.847 4.740 0.016 0.000 0.260 338 N C -2.382 173.142 175.510 0.023 0.000 1.218 338 N CA -0.927 52.141 53.050 0.029 0.000 0.904 338 N CB 0.730 39.235 38.487 0.029 0.000 1.065 338 N HN 0.016 nan 8.380 nan 0.000 0.462 339 P HA 0.086 nan 4.420 nan 0.000 0.265 339 P C 0.072 177.377 177.300 0.008 0.000 1.193 339 P CA -0.006 63.095 63.100 0.002 0.000 0.765 339 P CB 0.772 32.438 31.700 -0.057 0.000 0.823 340 G N 2.665 111.481 108.800 0.026 0.000 2.714 340 G HA2 0.186 4.156 3.960 0.016 0.000 0.197 340 G HA3 0.186 4.156 3.960 0.016 0.000 0.197 340 G C 0.092 174.986 174.900 -0.009 0.000 1.449 340 G CA -0.413 44.697 45.100 0.016 0.000 1.065 340 G HN 0.629 nan 8.290 nan 0.000 0.575 341 N N -0.897 117.798 118.700 -0.008 0.000 2.260 341 N HA 0.019 4.769 4.740 0.016 0.000 0.230 341 N C 1.527 176.968 175.510 -0.115 0.000 1.323 341 N CA 0.475 53.495 53.050 -0.050 0.000 0.897 341 N CB 0.014 38.496 38.487 -0.009 0.000 1.146 341 N HN 0.600 nan 8.380 nan 0.000 0.460 342 M N -2.458 116.973 119.600 -0.282 0.000 2.629 342 M HA -0.011 4.479 4.480 0.016 0.000 0.257 342 M C 0.190 176.255 176.300 -0.391 0.000 1.071 342 M CA 1.337 56.400 55.300 -0.395 0.000 1.077 342 M CB -0.567 31.698 32.600 -0.559 0.000 1.423 342 M HN 0.531 nan 8.290 nan 0.000 0.508 343 Y N 1.018 121.302 120.300 -0.026 0.000 2.467 343 Y HA 0.282 4.844 4.550 0.020 0.000 0.250 343 Y C 1.344 177.174 175.900 -0.117 0.000 1.155 343 Y CA -0.810 57.254 58.100 -0.061 0.000 1.249 343 Y CB 0.366 38.790 38.460 -0.061 0.000 1.146 343 Y HN 0.293 nan 8.280 nan 0.000 0.524 344 S N -0.791 114.933 115.700 0.041 0.000 2.614 344 S HA 0.090 4.570 4.470 0.016 0.000 0.265 344 S C 0.667 175.271 174.600 0.006 0.000 1.303 344 S CA -0.615 57.583 58.200 -0.003 0.000 1.000 344 S CB 0.485 63.723 63.200 0.064 0.000 0.935 344 S HN 0.201 nan 8.310 nan 0.000 0.551 345 F N 1.186 121.223 119.950 0.144 0.000 2.171 345 F HA -0.048 4.488 4.527 0.015 0.000 0.300 345 F C 2.992 179.027 175.800 0.391 0.000 1.090 345 F CA 1.566 59.714 58.000 0.247 0.000 1.293 345 F CB -1.190 37.812 39.000 0.003 0.000 1.013 345 F HN 0.808 nan 8.300 nan 0.000 0.486 346 T N -2.571 112.212 114.554 0.382 0.000 3.035 346 T HA 0.070 4.430 4.350 0.016 0.000 0.268 346 T C 2.013 176.884 174.700 0.286 0.000 1.109 346 T CA 0.665 62.975 62.100 0.349 0.000 1.119 346 T CB -0.522 68.449 68.868 0.171 0.000 0.900 346 T HN 0.193 nan 8.240 nan 0.000 0.503 347 A N 1.848 124.792 122.820 0.206 0.000 2.067 347 A HA 0.042 4.372 4.320 0.016 0.000 0.219 347 A C 1.508 179.173 177.584 0.134 0.000 1.158 347 A CA 0.485 52.585 52.037 0.106 0.000 0.661 347 A CB -0.444 18.582 19.000 0.043 0.000 0.801 347 A HN 0.683 nan 8.150 nan 0.000 0.452 348 E N 0.817 121.181 120.200 0.275 0.000 2.346 348 E HA 0.163 4.523 4.350 0.016 0.000 0.317 348 E C -0.851 175.840 176.600 0.152 0.000 1.404 348 E CA 0.023 56.559 56.400 0.227 0.000 1.534 348 E CB -0.176 29.758 29.700 0.390 0.000 1.309 348 E HN 0.552 nan 8.360 nan 0.000 0.499 349 Q N 1.822 121.649 119.800 0.046 0.000 2.414 349 Q HA 0.234 4.583 4.340 0.016 0.000 0.256 349 Q C -1.228 174.642 176.000 -0.217 0.000 0.974 349 Q CA -0.546 55.213 55.803 -0.074 0.000 0.723 349 Q CB 1.635 30.418 28.738 0.073 0.000 1.281 349 Q HN 0.199 nan 8.270 nan 0.000 0.470 350 D N 2.973 123.216 120.400 -0.262 0.000 2.419 350 D HA 0.599 5.249 4.640 0.016 0.000 0.234 350 D C -0.337 175.806 176.300 -0.261 0.000 1.014 350 D CA -0.564 53.394 54.000 -0.070 0.000 0.919 350 D CB 2.042 42.935 40.800 0.155 0.000 1.366 350 D HN 0.482 nan 8.370 nan 0.000 0.490 351 M N -1.380 118.187 119.600 -0.055 0.000 2.572 351 M HA 0.652 5.142 4.480 0.016 0.000 0.299 351 M C -1.827 174.451 176.300 -0.036 0.000 1.205 351 M CA -0.889 54.317 55.300 -0.156 0.000 0.876 351 M CB 2.297 34.750 32.600 -0.246 0.000 1.728 351 M HN -0.038 nan 8.290 nan 0.000 0.458 352 V N 3.179 123.055 119.914 -0.062 0.000 2.357 352 V HA 0.600 4.730 4.120 0.016 0.000 0.284 352 V C -0.193 175.837 176.094 -0.107 0.000 1.018 352 V CA -0.576 61.693 62.300 -0.052 0.000 0.841 352 V CB 1.077 32.863 31.823 -0.063 0.000 0.991 352 V HN 0.982 nan 8.190 nan 0.000 0.437 353 R N 3.031 123.465 120.500 -0.111 0.000 2.875 353 R HA 0.858 5.207 4.340 0.016 0.000 0.251 353 R C 0.676 176.871 176.300 -0.175 0.000 1.123 353 R CA -0.112 55.916 56.100 -0.120 0.000 1.064 353 R CB 1.399 31.640 30.300 -0.098 0.000 1.205 353 R HN 0.935 nan 8.270 nan 0.000 0.503 354 G N -0.364 108.304 108.800 -0.219 0.000 2.141 354 G HA2 -0.209 3.761 3.960 0.016 0.000 0.242 354 G HA3 -0.209 3.761 3.960 0.016 0.000 0.242 354 G C -0.453 173.820 174.900 -1.045 0.000 0.982 354 G CA 0.033 44.837 45.100 -0.492 0.000 0.662 354 G HN 0.404 nan 8.290 nan 0.000 0.527 355 V N 1.570 120.941 119.914 -0.904 0.000 2.333 355 V HA 0.769 4.899 4.120 0.016 0.000 0.274 355 V C 0.054 175.465 176.094 -1.138 0.000 1.028 355 V CA -0.058 61.597 62.300 -1.075 0.000 0.851 355 V CB 0.047 31.348 31.823 -0.869 0.000 1.000 355 V HN 0.780 nan 8.190 nan 0.000 0.456 356 Y N 2.164 121.930 120.300 -0.889 0.000 2.774 356 Y HA 0.717 5.275 4.550 0.013 0.000 0.346 356 Y C 0.236 175.624 175.900 -0.852 0.000 1.222 356 Y CA -1.152 56.024 58.100 -1.540 0.000 1.088 356 Y CB 0.364 38.140 38.460 -1.141 0.000 1.354 356 Y HN 0.644 nan 8.280 nan 0.000 0.455 357 G N 0.774 109.171 108.800 -0.672 0.000 2.634 357 G HA2 0.472 4.442 3.960 0.016 0.000 0.255 357 G HA3 0.472 4.442 3.960 0.016 0.000 0.255 357 G C -0.887 173.737 174.900 -0.458 0.000 1.205 357 G CA -1.051 43.546 45.100 -0.838 0.000 0.884 357 G HN 0.783 nan 8.290 nan 0.000 0.549 358 K N 0.698 120.792 120.400 -0.509 0.000 2.118 358 K HA 0.477 4.807 4.320 0.016 0.000 0.264 358 K C -2.098 174.442 176.600 -0.100 0.000 1.000 358 K CA -1.159 55.035 56.287 -0.154 0.000 0.929 358 K CB 0.097 32.572 32.500 -0.041 0.000 1.021 358 K HN 0.226 nan 8.250 nan 0.000 0.463 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 359 P CB 0.000 31.688 31.700 -0.020 0.000 0.726