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 3gzs_1_B DATA FIRST_RESID 48 DATA SEQUENCE GVIYGAYLPN LEKSVIPIGT ASESTEPVNR YQIGVNLAGD AWAGYXSPRD DATA SEQUENCE NKFNGSKNFT NYFXYENWVN YVYSFXVTDV YSPWXQIKRI SQDEGTRNDE DATA SEQUENCE IYALAQIIKI AALHRTTDXF GPIPYSQVGK GSFKVAYDSQ ESVYRSFLKE DATA SEQUENCE LEEAVQTLDD YSNKSKEVLP AFDIVYNGDV NKWXRFANSL XLRLAIRVRF DATA SEQUENCE ADAGLAKEYA EKAVKHPAGL INSKELAAQX GKGAGLQXKN PLKVINEEYN DATA SEQUENCE DTRXGATIYS YLAGYNDARA AVYFVKNNGF KAVRCGIAKS GDAYNGFTRP DATA SEQUENCE NVHEDDPLYW XKASEVXFLK AEGALAGFDX GGSAGDFYNA GIRXSFSENG DATA SEQUENCE LDNSSAETYL KDSTRKPANY TDTSNGELSA NAPSSITIRW ENGATEEEKL DATA SEQUENCE ERIITQKYLA IFPNGQEAWT EWRRTGYPRQ IVVAENKTNS AVLIGNGYDL DATA SEQUENCE GGVRRLPYPR TEYEQNGENL HNAISQYLGG VDNAATKVWW DKKSK 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 48 G HA2 0.000 nan 3.960 nan 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G C 0.000 175.076 174.900 0.293 0.000 0.946 48 G CA 0.000 45.289 45.100 0.315 0.000 0.502 49 V N 2.032 122.066 119.914 0.199 0.000 2.453 49 V HA 0.102 4.222 4.120 -0.001 0.000 0.252 49 V C 3.326 179.339 176.094 -0.135 0.000 1.068 49 V CA 3.885 66.250 62.300 0.109 0.000 1.070 49 V CB -1.130 30.753 31.823 0.100 0.000 0.664 49 V HN 1.163 nan 8.190 nan 0.000 0.461 50 I N -1.232 119.247 120.570 -0.152 0.000 2.248 50 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 50 I C 2.453 178.361 176.117 -0.348 0.000 1.107 50 I CA 2.696 63.828 61.300 -0.280 0.000 1.373 50 I CB -1.584 36.187 38.000 -0.381 0.000 1.055 50 I HN 0.634 nan 8.210 nan 0.000 0.418 51 Y N 1.437 121.649 120.300 -0.148 0.000 2.544 51 Y HA 0.287 4.837 4.550 -0.001 0.000 0.286 51 Y C 2.605 178.227 175.900 -0.463 0.000 1.141 51 Y CA 0.545 58.558 58.100 -0.145 0.000 1.299 51 Y CB -0.856 37.570 38.460 -0.057 0.000 1.030 51 Y HN 0.330 nan 8.280 nan 0.000 0.543 52 G N -0.202 108.067 108.800 -0.885 0.000 2.470 52 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.220 52 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.220 52 G C 1.791 176.330 174.900 -0.602 0.000 1.121 52 G CA 0.924 45.127 45.100 -1.495 0.000 0.766 52 G HN 0.454 nan 8.290 nan 0.000 0.553 53 A N -0.290 122.212 122.820 -0.530 0.000 1.935 53 A HA 0.289 4.608 4.320 -0.001 0.000 0.214 53 A C 2.076 179.397 177.584 -0.438 0.000 1.178 53 A CA 0.950 52.670 52.037 -0.527 0.000 0.640 53 A CB -0.204 18.325 19.000 -0.784 0.000 0.825 53 A HN 0.349 nan 8.150 nan 0.000 0.447 54 Y N -1.322 118.943 120.300 -0.059 0.000 2.389 54 Y HA 0.152 4.701 4.550 -0.001 0.000 0.292 54 Y C 2.032 177.957 175.900 0.042 0.000 1.117 54 Y CA 0.375 58.480 58.100 0.009 0.000 1.195 54 Y CB -0.578 37.898 38.460 0.026 0.000 1.076 54 Y HN 0.267 nan 8.280 nan 0.000 0.548 55 L N 1.411 122.741 121.223 0.178 0.000 1.994 55 L HA -0.052 4.288 4.340 -0.001 0.000 0.208 55 L C -0.862 176.094 176.870 0.144 0.000 1.071 55 L CA 2.034 56.964 54.840 0.150 0.000 0.745 55 L CB -1.609 40.528 42.059 0.129 0.000 0.892 55 L HN -0.009 nan 8.230 nan 0.000 0.431 56 P HA -0.100 nan 4.420 nan 0.000 0.215 56 P C 1.080 178.446 177.300 0.109 0.000 1.153 56 P CA 1.393 64.563 63.100 0.117 0.000 0.853 56 P CB -0.202 31.556 31.700 0.097 0.000 0.788 57 N N -0.516 118.242 118.700 0.096 0.000 2.104 57 N HA -0.145 4.594 4.740 -0.001 0.000 0.190 57 N C 1.631 177.217 175.510 0.126 0.000 1.024 57 N CA 0.876 53.987 53.050 0.101 0.000 0.853 57 N CB -1.206 37.344 38.487 0.106 0.000 1.008 57 N HN 0.085 nan 8.380 nan 0.000 0.424 58 L N 1.841 123.156 121.223 0.153 0.000 2.017 58 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 58 L C 1.818 178.781 176.870 0.154 0.000 1.073 58 L CA 1.710 56.639 54.840 0.149 0.000 0.745 58 L CB -0.647 41.515 42.059 0.171 0.000 0.894 58 L HN 0.157 nan 8.230 nan 0.000 0.432 59 E N -0.546 119.784 120.200 0.215 0.000 2.110 59 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 59 E C 1.982 178.779 176.600 0.328 0.000 0.988 59 E CA 1.186 57.803 56.400 0.362 0.000 0.804 59 E CB -0.114 29.791 29.700 0.340 0.000 0.745 59 E HN 0.503 nan 8.360 nan 0.000 0.458 60 K N 0.577 121.089 120.400 0.188 0.000 2.439 60 K HA -0.034 4.286 4.320 -0.001 0.000 0.197 60 K C 2.133 178.789 176.600 0.094 0.000 1.041 60 K CA 1.022 57.387 56.287 0.130 0.000 0.970 60 K CB 0.115 32.660 32.500 0.073 0.000 0.773 60 K HN 0.049 nan 8.250 nan 0.000 0.479 61 S N -0.426 115.323 115.700 0.082 0.000 2.524 61 S HA 0.009 4.478 4.470 -0.001 0.000 0.216 61 S C 1.902 176.496 174.600 -0.011 0.000 0.987 61 S CA -0.026 58.197 58.200 0.039 0.000 0.909 61 S CB -0.022 63.201 63.200 0.039 0.000 0.781 61 S HN -0.049 nan 8.310 nan 0.000 0.521 62 V N 1.799 121.677 119.914 -0.059 0.000 2.237 62 V HA 0.116 4.235 4.120 -0.001 0.000 0.245 62 V C 1.014 176.999 176.094 -0.181 0.000 1.046 62 V CA 1.353 63.484 62.300 -0.281 0.000 1.007 62 V CB -0.502 30.827 31.823 -0.824 0.000 0.638 62 V HN 0.560 nan 8.190 nan 0.000 0.445 63 I N 0.550 121.108 120.570 -0.020 0.000 2.468 63 I HA 0.342 4.512 4.170 -0.001 0.000 0.285 63 I C -2.751 173.441 176.117 0.125 0.000 1.039 63 I CA -2.024 59.332 61.300 0.093 0.000 1.074 63 I CB 2.082 40.196 38.000 0.190 0.000 1.228 63 I HN 0.080 nan 8.210 nan 0.000 0.436 64 P HA 0.177 nan 4.420 nan 0.000 0.258 64 P C -0.669 176.626 177.300 -0.007 0.000 1.172 64 P CA 0.618 63.706 63.100 -0.020 0.000 0.762 64 P CB 0.522 32.107 31.700 -0.192 0.000 0.764 65 I N 1.762 122.314 120.570 -0.031 0.000 2.842 65 I HA 0.683 4.852 4.170 -0.001 0.000 0.296 65 I C -0.771 175.319 176.117 -0.046 0.000 1.538 65 I CA -0.431 60.828 61.300 -0.068 0.000 0.994 65 I CB 2.033 39.990 38.000 -0.071 0.000 1.372 65 I HN 0.528 nan 8.210 nan 0.000 0.478 66 G N 2.009 110.772 108.800 -0.062 0.000 2.721 66 G HA2 0.577 4.537 3.960 -0.001 0.000 0.296 66 G HA3 0.577 4.537 3.960 -0.001 0.000 0.296 66 G C -0.777 174.092 174.900 -0.052 0.000 1.383 66 G CA 0.039 45.114 45.100 -0.042 0.000 0.788 66 G HN 0.697 nan 8.290 nan 0.000 0.500 67 T N -2.075 112.457 114.554 -0.037 0.000 2.732 67 T HA 0.494 4.844 4.350 -0.001 0.000 0.287 67 T C 1.937 176.614 174.700 -0.039 0.000 0.993 67 T CA 0.827 62.905 62.100 -0.038 0.000 0.966 67 T CB 1.067 69.921 68.868 -0.023 0.000 1.047 67 T HN 1.416 nan 8.240 nan 0.000 0.527 68 A N 0.925 123.724 122.820 -0.037 0.000 1.908 68 A HA -0.085 4.234 4.320 -0.001 0.000 0.218 68 A C 2.659 180.229 177.584 -0.023 0.000 1.181 68 A CA 2.365 54.381 52.037 -0.034 0.000 0.627 68 A CB -1.593 17.389 19.000 -0.030 0.000 0.818 68 A HN 1.163 nan 8.150 nan 0.000 0.445 69 S N 0.600 116.291 115.700 -0.016 0.000 2.402 69 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 69 S C 1.334 175.931 174.600 -0.005 0.000 1.021 69 S CA 1.199 59.394 58.200 -0.008 0.000 0.974 69 S CB -0.425 62.772 63.200 -0.005 0.000 0.800 69 S HN 0.831 nan 8.310 nan 0.000 0.484 70 E N 0.737 120.931 120.200 -0.009 0.000 2.496 70 E HA 0.402 4.751 4.350 -0.001 0.000 0.200 70 E C -0.108 176.486 176.600 -0.011 0.000 1.016 70 E CA -0.383 56.014 56.400 -0.005 0.000 0.962 70 E CB 0.333 30.031 29.700 -0.003 0.000 1.071 70 E HN 0.246 nan 8.360 nan 0.000 0.457 71 S N 0.074 115.763 115.700 -0.018 0.000 2.713 71 S HA 0.275 4.744 4.470 -0.001 0.000 0.277 71 S C 0.628 175.223 174.600 -0.009 0.000 1.168 71 S CA 0.231 58.413 58.200 -0.029 0.000 0.994 71 S CB 1.221 64.389 63.200 -0.054 0.000 1.054 71 S HN 0.455 nan 8.310 nan 0.000 0.555 72 T N 0.703 115.248 114.554 -0.014 0.000 12.380 72 T HA -0.283 4.067 4.350 -0.001 0.000 0.415 72 T C 1.397 176.144 174.700 0.078 0.000 1.471 72 T CA 1.841 63.967 62.100 0.044 0.000 2.420 72 T CB -1.396 67.519 68.868 0.079 0.000 2.818 72 T HN 0.704 nan 8.240 nan 0.000 0.798 73 E N 2.656 122.888 120.200 0.053 0.000 2.038 73 E HA -0.076 4.273 4.350 -0.001 0.000 0.195 73 E C -0.399 176.218 176.600 0.028 0.000 1.000 73 E CA 2.497 58.933 56.400 0.060 0.000 0.803 73 E CB -0.784 28.948 29.700 0.053 0.000 0.750 73 E HN 0.559 nan 8.360 nan 0.000 0.448 74 P HA -0.048 nan 4.420 nan 0.000 0.225 74 P C 1.365 178.622 177.300 -0.072 0.000 1.156 74 P CA 0.738 63.782 63.100 -0.093 0.000 0.787 74 P CB 0.143 31.793 31.700 -0.083 0.000 0.802 75 V N 1.083 120.986 119.914 -0.018 0.000 2.427 75 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 75 V C 2.323 178.474 176.094 0.095 0.000 1.051 75 V CA 1.890 64.199 62.300 0.016 0.000 1.048 75 V CB -1.374 30.439 31.823 -0.017 0.000 0.666 75 V HN 0.119 nan 8.190 nan 0.000 0.456 76 N N 0.427 119.190 118.700 0.105 0.000 2.223 76 N HA -0.124 4.616 4.740 -0.001 0.000 0.185 76 N C 1.952 177.494 175.510 0.053 0.000 1.016 76 N CA 1.199 54.310 53.050 0.102 0.000 0.863 76 N CB -0.327 38.231 38.487 0.118 0.000 0.983 76 N HN 0.505 nan 8.380 nan 0.000 0.429 77 R N -0.408 120.018 120.500 -0.124 0.000 2.075 77 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 77 R C 1.972 178.033 176.300 -0.398 0.000 1.126 77 R CA 0.965 56.686 56.100 -0.632 0.000 0.963 77 R CB -0.457 29.057 30.300 -1.309 0.000 0.858 77 R HN 0.286 nan 8.270 nan 0.000 0.435 78 Y N 1.743 121.857 120.300 -0.311 0.000 2.242 78 Y HA -0.240 4.309 4.550 -0.001 0.000 0.291 78 Y C 2.598 178.423 175.900 -0.125 0.000 1.137 78 Y CA 1.665 59.657 58.100 -0.180 0.000 1.181 78 Y CB -0.026 38.349 38.460 -0.141 0.000 0.989 78 Y HN 0.074 nan 8.280 nan 0.000 0.527 79 Q N 0.082 119.887 119.800 0.008 0.000 2.050 79 Q HA -0.190 4.149 4.340 -0.001 0.000 0.202 79 Q C 2.130 177.958 176.000 -0.287 0.000 0.980 79 Q CA 2.350 58.099 55.803 -0.090 0.000 0.840 79 Q CB -0.221 28.487 28.738 -0.049 0.000 0.898 79 Q HN 0.625 nan 8.270 nan 0.000 0.424 80 I N -0.539 119.836 120.570 -0.325 0.000 2.333 80 I HA -0.090 4.079 4.170 -0.001 0.000 0.246 80 I C 2.191 178.230 176.117 -0.131 0.000 1.106 80 I CA 0.971 61.983 61.300 -0.481 0.000 1.411 80 I CB -0.288 37.347 38.000 -0.608 0.000 1.082 80 I HN 0.311 nan 8.210 nan 0.000 0.420 81 G N -0.187 108.627 108.800 0.024 0.000 2.551 81 G HA2 0.008 3.968 3.960 -0.001 0.000 0.216 81 G HA3 0.008 3.968 3.960 -0.001 0.000 0.216 81 G C 1.413 176.239 174.900 -0.123 0.000 1.137 81 G CA 0.677 45.851 45.100 0.123 0.000 0.798 81 G HN 0.245 nan 8.290 nan 0.000 0.536 82 V N -0.238 119.464 119.914 -0.352 0.000 3.054 82 V HA 0.085 4.204 4.120 -0.001 0.000 0.227 82 V C 2.148 177.981 176.094 -0.436 0.000 1.252 82 V CA 0.618 62.626 62.300 -0.487 0.000 1.279 82 V CB -0.300 30.972 31.823 -0.918 0.000 1.118 82 V HN 0.331 nan 8.190 nan 0.000 0.504 83 N N 0.521 118.961 118.700 -0.433 0.000 2.120 83 N HA -0.103 4.637 4.740 -0.001 0.000 0.188 83 N C 1.514 176.902 175.510 -0.204 0.000 1.024 83 N CA 1.448 54.369 53.050 -0.214 0.000 0.852 83 N CB 0.095 38.536 38.487 -0.075 0.000 1.003 83 N HN 0.386 nan 8.380 nan 0.000 0.424 84 L N -0.225 120.847 121.223 -0.251 0.000 2.607 84 L HA 0.259 4.598 4.340 -0.001 0.000 0.228 84 L C 1.280 177.949 176.870 -0.336 0.000 1.123 84 L CA -0.362 54.358 54.840 -0.199 0.000 0.890 84 L CB 0.359 42.308 42.059 -0.184 0.000 1.103 84 L HN 0.145 nan 8.230 nan 0.000 0.468 85 A N -0.052 122.395 122.820 -0.622 0.000 2.713 85 A HA 0.486 4.805 4.320 -0.001 0.000 0.212 85 A C 1.968 178.591 177.584 -1.602 0.000 2.263 85 A CA 0.610 51.748 52.037 -1.499 0.000 1.645 85 A CB -1.324 17.150 19.000 -0.877 0.000 1.159 85 A HN 0.151 nan 8.150 nan 0.000 0.394 86 G N 0.252 108.518 108.800 -0.891 0.000 2.574 86 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.220 86 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.220 86 G C 0.947 175.702 174.900 -0.242 0.000 1.173 86 G CA 1.762 46.647 45.100 -0.359 0.000 0.772 86 G HN 0.490 nan 8.290 nan 0.000 0.585 87 D N 0.805 121.077 120.400 -0.213 0.000 2.158 87 D HA -0.067 4.573 4.640 -0.001 0.000 0.197 87 D C 2.764 179.029 176.300 -0.059 0.000 0.995 87 D CA 1.394 55.369 54.000 -0.042 0.000 0.846 87 D CB -0.459 40.351 40.800 0.017 0.000 0.941 87 D HN 0.358 nan 8.370 nan 0.000 0.456 88 A N 0.467 123.148 122.820 -0.231 0.000 1.854 88 A HA -0.120 4.199 4.320 -0.001 0.000 0.214 88 A C 1.971 179.520 177.584 -0.058 0.000 1.192 88 A CA 0.855 52.788 52.037 -0.173 0.000 0.611 88 A CB -0.956 17.864 19.000 -0.299 0.000 0.832 88 A HN 0.232 nan 8.150 nan 0.000 0.442 89 W N -0.411 120.822 121.300 -0.112 0.000 2.425 89 W HA 0.156 4.815 4.660 -0.001 0.000 0.277 89 W C 2.383 178.818 176.519 -0.141 0.000 1.231 89 W CA 0.588 57.850 57.345 -0.139 0.000 1.248 89 W CB -0.978 28.287 29.460 -0.325 0.000 1.117 89 W HN 0.463 nan 8.180 nan 0.000 0.568 90 A N -0.403 122.478 122.820 0.102 0.000 2.178 90 A HA 0.420 4.739 4.320 -0.001 0.000 0.211 90 A C 1.875 179.497 177.584 0.065 0.000 1.157 90 A CA 1.233 53.301 52.037 0.051 0.000 0.780 90 A CB -0.627 18.347 19.000 -0.043 0.000 0.828 90 A HN 0.460 nan 8.150 nan 0.000 0.476 91 G N -2.285 106.563 108.800 0.080 0.000 2.132 91 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.234 91 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.234 91 G C 0.039 175.155 174.900 0.360 0.000 0.989 91 G CA 0.230 45.436 45.100 0.176 0.000 0.676 91 G HN 0.306 nan 8.290 nan 0.000 0.522 95 P HA 0.210 nan 4.420 nan 0.000 0.269 95 P C 0.530 177.882 177.300 0.087 0.000 1.209 95 P CA -0.305 62.901 63.100 0.176 0.000 0.776 95 P CB 0.581 32.466 31.700 0.308 0.000 0.876 96 R N 1.439 122.008 120.500 0.115 0.000 2.091 96 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 96 R C -0.030 176.329 176.300 0.098 0.000 1.136 96 R CA 1.640 57.803 56.100 0.104 0.000 0.959 96 R CB -0.034 30.337 30.300 0.118 0.000 0.856 96 R HN 0.498 nan 8.270 nan 0.000 0.437 97 D N -0.373 120.041 120.400 0.022 0.000 2.855 97 D HA 0.075 4.714 4.640 -0.001 0.000 0.241 97 D C -1.711 174.483 176.300 -0.177 0.000 1.277 97 D CA -0.625 53.349 54.000 -0.043 0.000 0.918 97 D CB 1.200 41.949 40.800 -0.085 0.000 1.462 97 D HN -0.002 nan 8.370 nan 0.000 0.559 98 N N 2.956 121.588 118.700 -0.114 0.000 2.819 98 N HA 0.043 4.782 4.740 -0.001 0.000 0.284 98 N C 0.562 175.928 175.510 -0.240 0.000 1.196 98 N CA 0.096 53.064 53.050 -0.137 0.000 1.114 98 N CB 0.096 38.572 38.487 -0.018 0.000 1.437 98 N HN 0.466 nan 8.380 nan 0.000 0.518 99 K N 0.765 120.863 120.400 -0.503 0.000 2.360 99 K HA 0.129 4.449 4.320 -0.001 0.000 0.196 99 K C -0.305 176.091 176.600 -0.339 0.000 1.049 99 K CA -0.243 55.806 56.287 -0.396 0.000 1.049 99 K CB 0.062 32.334 32.500 -0.379 0.000 0.881 99 K HN 0.019 nan 8.250 nan 0.000 0.542 100 F N 3.209 123.154 119.950 -0.008 0.000 2.578 100 F HA 0.071 4.597 4.527 -0.001 0.000 0.376 100 F C 0.719 176.407 175.800 -0.187 0.000 1.085 100 F CA -0.137 57.864 58.000 0.002 0.000 1.260 100 F CB -0.258 38.870 39.000 0.214 0.000 1.095 100 F HN 0.218 nan 8.300 nan 0.000 0.573 101 N N 2.309 120.958 118.700 -0.085 0.000 2.696 101 N HA -0.183 4.557 4.740 -0.001 0.000 0.256 101 N C 0.709 176.012 175.510 -0.346 0.000 1.031 101 N CA 0.899 53.723 53.050 -0.376 0.000 0.730 101 N CB -1.025 36.928 38.487 -0.891 0.000 0.894 101 N HN 1.253 nan 8.380 nan 0.000 0.544 102 G N 0.236 108.903 108.800 -0.223 0.000 2.341 102 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.292 102 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.292 102 G C 0.605 175.374 174.900 -0.219 0.000 1.021 102 G CA 1.058 46.035 45.100 -0.205 0.000 0.905 102 G HN 1.572 nan 8.290 nan 0.000 0.508 103 S N -2.131 113.451 115.700 -0.196 0.000 3.635 103 S HA -0.193 4.276 4.470 -0.001 0.000 0.328 103 S C 0.453 174.936 174.600 -0.195 0.000 1.135 103 S CA 1.880 59.983 58.200 -0.161 0.000 0.942 103 S CB -0.785 62.336 63.200 -0.131 0.000 0.930 103 S HN 1.029 nan 8.310 nan 0.000 0.512 104 K N 1.500 121.709 120.400 -0.318 0.000 2.575 104 K HA 0.466 4.785 4.320 -0.001 0.000 0.236 104 K C -0.217 176.179 176.600 -0.341 0.000 0.976 104 K CA -0.508 55.505 56.287 -0.456 0.000 0.985 104 K CB 0.981 32.872 32.500 -1.015 0.000 1.198 104 K HN 0.549 nan 8.250 nan 0.000 0.464 105 N N -0.345 118.342 118.700 -0.022 0.000 3.364 105 N HA 0.259 4.999 4.740 -0.001 0.000 0.294 105 N C 0.202 175.928 175.510 0.361 0.000 1.562 105 N CA -0.846 52.185 53.050 -0.033 0.000 0.862 105 N CB -0.000 38.331 38.487 -0.260 0.000 1.691 105 N HN -0.088 nan 8.380 nan 0.000 0.572 106 F N 0.393 120.512 119.950 0.282 0.000 2.154 106 F HA -0.161 4.365 4.527 -0.001 0.000 0.301 106 F C 2.615 178.720 175.800 0.509 0.000 1.087 106 F CA 1.962 60.263 58.000 0.502 0.000 1.274 106 F CB -1.616 37.682 39.000 0.498 0.000 1.009 106 F HN 0.784 nan 8.300 nan 0.000 0.485 107 T N -1.018 113.823 114.554 0.480 0.000 2.962 107 T HA -0.160 4.189 4.350 -0.001 0.000 0.270 107 T C 0.980 175.749 174.700 0.114 0.000 1.088 107 T CA 1.306 63.573 62.100 0.279 0.000 1.127 107 T CB -0.704 68.277 68.868 0.187 0.000 0.883 107 T HN 0.318 nan 8.240 nan 0.000 0.493 108 N N -0.452 118.318 118.700 0.117 0.000 2.338 108 N HA 0.116 4.855 4.740 -0.001 0.000 0.251 108 N C -0.605 174.965 175.510 0.099 0.000 1.199 108 N CA -0.972 52.035 53.050 -0.072 0.000 0.879 108 N CB -0.399 38.071 38.487 -0.029 0.000 1.159 108 N HN 0.289 nan 8.380 nan 0.000 0.514 109 Y N -2.293 118.174 120.300 0.278 0.000 4.729 109 Y HA -0.254 4.296 4.550 -0.001 0.000 0.239 109 Y C 0.054 176.093 175.900 0.232 0.000 1.043 109 Y CA -0.463 57.760 58.100 0.205 0.000 2.045 109 Y CB -2.834 35.673 38.460 0.079 0.000 1.599 109 Y HN 0.382 nan 8.280 nan 0.000 0.655 113 E N 3.025 123.167 120.200 -0.097 0.000 2.086 113 E HA -0.303 4.046 4.350 -0.001 0.000 0.200 113 E C 1.073 177.556 176.600 -0.195 0.000 1.012 113 E CA 2.512 58.844 56.400 -0.112 0.000 0.812 113 E CB -0.563 29.089 29.700 -0.080 0.000 0.743 113 E HN 0.767 nan 8.360 nan 0.000 0.453 114 N N -0.587 117.752 118.700 -0.602 0.000 2.149 114 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 114 N C 1.500 177.014 175.510 0.007 0.000 1.019 114 N CA 1.601 54.423 53.050 -0.380 0.000 0.857 114 N CB -0.324 37.811 38.487 -0.586 0.000 0.997 114 N HN 0.648 nan 8.380 nan 0.000 0.426 115 W N 0.626 121.755 121.300 -0.285 0.000 2.409 115 W HA 0.105 4.764 4.660 -0.001 0.000 0.299 115 W C 2.100 178.761 176.519 0.237 0.000 1.203 115 W CA 0.096 57.443 57.345 0.002 0.000 1.298 115 W CB -1.038 28.285 29.460 -0.229 0.000 1.127 115 W HN -0.147 nan 8.180 nan 0.000 0.528 116 V N 1.075 121.287 119.914 0.498 0.000 2.343 116 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 116 V C 2.212 178.541 176.094 0.391 0.000 1.051 116 V CA 1.997 64.594 62.300 0.495 0.000 1.036 116 V CB -0.960 31.113 31.823 0.416 0.000 0.654 116 V HN 0.137 nan 8.190 nan 0.000 0.451 117 N N -0.485 118.378 118.700 0.272 0.000 2.069 117 N HA -0.212 4.527 4.740 -0.001 0.000 0.191 117 N C 1.795 177.478 175.510 0.289 0.000 1.031 117 N CA 1.818 55.001 53.050 0.222 0.000 0.852 117 N CB -0.499 38.073 38.487 0.141 0.000 1.018 117 N HN 0.590 nan 8.380 nan 0.000 0.423 118 Y N 1.945 122.336 120.300 0.152 0.000 2.114 118 Y HA -0.140 4.410 4.550 -0.001 0.000 0.284 118 Y C 2.358 178.226 175.900 -0.053 0.000 1.143 118 Y CA 0.978 59.167 58.100 0.147 0.000 1.135 118 Y CB -0.651 37.922 38.460 0.187 0.000 0.980 118 Y HN -0.201 nan 8.280 nan 0.000 0.499 119 V N -0.451 119.412 119.914 -0.085 0.000 2.287 119 V HA -0.337 3.783 4.120 -0.001 0.000 0.248 119 V C 2.115 177.934 176.094 -0.459 0.000 1.053 119 V CA 2.282 64.177 62.300 -0.675 0.000 1.027 119 V CB -1.152 30.656 31.823 -0.025 0.000 0.646 119 V HN 0.565 nan 8.190 nan 0.000 0.447 120 Y N 0.630 120.903 120.300 -0.046 0.000 2.224 120 Y HA -0.249 4.300 4.550 -0.001 0.000 0.289 120 Y C 2.904 178.726 175.900 -0.130 0.000 1.146 120 Y CA 1.886 59.936 58.100 -0.083 0.000 1.182 120 Y CB -0.290 38.087 38.460 -0.138 0.000 0.983 120 Y HN 0.230 nan 8.280 nan 0.000 0.524 121 S N 0.164 115.918 115.700 0.090 0.000 2.356 121 S HA -0.136 4.334 4.470 -0.001 0.000 0.223 121 S C 0.833 175.448 174.600 0.025 0.000 1.032 121 S CA 0.919 59.179 58.200 0.100 0.000 1.005 121 S CB -0.975 62.336 63.200 0.186 0.000 0.867 121 S HN 0.358 nan 8.310 nan 0.000 0.449 125 T N 0.820 115.398 114.554 0.040 0.000 2.684 125 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 125 T C 1.276 176.053 174.700 0.129 0.000 1.036 125 T CA 2.311 64.491 62.100 0.134 0.000 1.148 125 T CB -0.370 68.576 68.868 0.130 0.000 0.863 125 T HN 0.526 nan 8.240 nan 0.000 0.436 126 D N 0.509 120.968 120.400 0.099 0.000 2.263 126 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 126 D C 2.085 178.431 176.300 0.076 0.000 0.971 126 D CA 0.392 54.454 54.000 0.104 0.000 0.867 126 D CB -0.336 40.535 40.800 0.120 0.000 0.929 126 D HN 0.252 nan 8.370 nan 0.000 0.492 127 V N -0.136 119.780 119.914 0.004 0.000 2.331 127 V HA -0.179 3.940 4.120 -0.001 0.000 0.242 127 V C 1.831 177.925 176.094 -0.000 0.000 1.034 127 V CA 1.012 63.266 62.300 -0.077 0.000 1.027 127 V CB -0.611 31.042 31.823 -0.283 0.000 0.667 127 V HN 0.103 nan 8.190 nan 0.000 0.457 128 Y N 1.052 121.396 120.300 0.073 0.000 2.242 128 Y HA -0.158 4.392 4.550 -0.001 0.000 0.291 128 Y C 2.856 178.886 175.900 0.216 0.000 1.137 128 Y CA 1.308 59.503 58.100 0.158 0.000 1.181 128 Y CB -0.810 37.703 38.460 0.089 0.000 0.989 128 Y HN 0.152 nan 8.280 nan 0.000 0.527 129 S N 0.689 116.560 115.700 0.286 0.000 2.354 129 S HA -0.163 4.306 4.470 -0.001 0.000 0.219 129 S C -0.124 174.566 174.600 0.152 0.000 1.035 129 S CA 1.945 60.261 58.200 0.194 0.000 1.037 129 S CB -1.513 61.785 63.200 0.162 0.000 0.956 129 S HN 0.383 nan 8.310 nan 0.000 0.428 130 P HA -0.076 nan 4.420 nan 0.000 0.218 130 P C 0.679 178.042 177.300 0.107 0.000 1.149 130 P CA 0.734 63.943 63.100 0.182 0.000 0.817 130 P CB -0.168 31.684 31.700 0.253 0.000 0.785 134 I N 1.807 122.134 120.570 -0.406 0.000 2.226 134 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 134 I C 2.515 178.556 176.117 -0.127 0.000 1.100 134 I CA 1.601 62.843 61.300 -0.095 0.000 1.374 134 I CB -0.103 37.891 38.000 -0.010 0.000 1.057 134 I HN 0.148 nan 8.210 nan 0.000 0.413 135 K N 1.243 121.414 120.400 -0.383 0.000 2.025 135 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 135 K C 2.407 178.802 176.600 -0.342 0.000 1.049 135 K CA 1.335 57.375 56.287 -0.411 0.000 0.933 135 K CB -0.125 31.917 32.500 -0.764 0.000 0.714 135 K HN 0.086 nan 8.250 nan 0.000 0.438 136 R N 0.709 121.015 120.500 -0.323 0.000 2.096 136 R HA -0.154 4.185 4.340 -0.001 0.000 0.240 136 R C 2.178 178.372 176.300 -0.177 0.000 1.139 136 R CA 2.104 58.061 56.100 -0.239 0.000 0.952 136 R CB -0.331 29.834 30.300 -0.225 0.000 0.854 136 R HN 0.293 nan 8.270 nan 0.000 0.436 137 I N 0.441 120.919 120.570 -0.153 0.000 2.406 137 I HA -0.175 3.995 4.170 -0.001 0.000 0.249 137 I C 2.285 178.407 176.117 0.008 0.000 1.122 137 I CA 1.301 62.541 61.300 -0.100 0.000 1.431 137 I CB -0.112 37.774 38.000 -0.189 0.000 1.087 137 I HN 0.304 nan 8.210 nan 0.000 0.424 138 S N -0.705 115.032 115.700 0.062 0.000 2.501 138 S HA 0.050 4.520 4.470 -0.001 0.000 0.220 138 S C 1.734 176.283 174.600 -0.085 0.000 0.997 138 S CA 0.196 58.441 58.200 0.074 0.000 0.919 138 S CB 0.221 63.471 63.200 0.082 0.000 0.778 138 S HN 0.370 nan 8.310 nan 0.000 0.523 139 Q N 0.242 119.925 119.800 -0.194 0.000 2.459 139 Q HA 0.206 4.545 4.340 -0.001 0.000 0.260 139 Q C 0.021 175.903 176.000 -0.197 0.000 0.828 139 Q CA 0.521 56.163 55.803 -0.268 0.000 0.987 139 Q CB 0.082 28.500 28.738 -0.534 0.000 1.216 139 Q HN 0.474 nan 8.270 nan 0.000 0.558 140 D N 1.512 121.800 120.400 -0.186 0.000 2.395 140 D HA 0.149 4.788 4.640 -0.001 0.000 0.226 140 D C -0.465 175.771 176.300 -0.105 0.000 1.146 140 D CA 0.259 54.172 54.000 -0.145 0.000 0.830 140 D CB 0.480 41.185 40.800 -0.158 0.000 0.958 140 D HN 0.171 nan 8.370 nan 0.000 0.501 141 E N -0.175 119.971 120.200 -0.090 0.000 2.281 141 E HA 0.432 4.782 4.350 -0.001 0.000 0.266 141 E C 0.725 177.297 176.600 -0.048 0.000 0.893 141 E CA -0.670 55.690 56.400 -0.066 0.000 0.798 141 E CB 2.195 31.854 29.700 -0.068 0.000 1.245 141 E HN 0.045 nan 8.360 nan 0.000 0.410 142 G N 2.975 111.752 108.800 -0.040 0.000 2.684 142 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.342 142 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.342 142 G C 0.643 175.530 174.900 -0.022 0.000 1.316 142 G CA 0.499 45.583 45.100 -0.027 0.000 0.994 142 G HN 0.767 nan 8.290 nan 0.000 0.541 143 T N 1.382 115.930 114.554 -0.010 0.000 2.829 143 T HA 0.492 4.842 4.350 -0.001 0.000 0.293 143 T C 0.990 175.689 174.700 -0.001 0.000 0.970 143 T CA 0.980 63.080 62.100 -0.001 0.000 1.168 143 T CB -0.100 68.776 68.868 0.013 0.000 0.911 143 T HN 0.715 nan 8.240 nan 0.000 0.535 144 R N 2.983 123.477 120.500 -0.010 0.000 2.583 144 R HA 0.419 4.758 4.340 -0.001 0.000 0.268 144 R C -0.010 176.290 176.300 0.000 0.000 1.101 144 R CA -0.792 55.296 56.100 -0.020 0.000 1.180 144 R CB 0.495 30.769 30.300 -0.043 0.000 1.128 144 R HN 0.711 nan 8.270 nan 0.000 0.568 145 N N 0.770 119.465 118.700 -0.008 0.000 2.640 145 N HA 0.040 4.779 4.740 -0.001 0.000 0.262 145 N C -0.860 174.620 175.510 -0.049 0.000 1.174 145 N CA -0.070 52.965 53.050 -0.026 0.000 0.791 145 N CB 0.917 39.394 38.487 -0.017 0.000 1.279 145 N HN 0.429 nan 8.380 nan 0.000 0.535 146 D N 0.987 121.367 120.400 -0.034 0.000 2.144 146 D HA -0.166 4.473 4.640 -0.001 0.000 0.200 146 D C 1.811 178.088 176.300 -0.039 0.000 0.978 146 D CA 1.077 55.082 54.000 0.009 0.000 0.833 146 D CB 0.377 41.196 40.800 0.031 0.000 0.961 146 D HN 0.719 nan 8.370 nan 0.000 0.470 147 E N 1.240 121.328 120.200 -0.188 0.000 2.110 147 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 147 E C 2.321 178.741 176.600 -0.300 0.000 0.988 147 E CA 0.646 56.843 56.400 -0.338 0.000 0.804 147 E CB -0.674 28.482 29.700 -0.906 0.000 0.745 147 E HN 0.331 nan 8.360 nan 0.000 0.458 148 I N 0.147 120.539 120.570 -0.297 0.000 2.252 148 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 148 I C 2.632 178.632 176.117 -0.195 0.000 1.102 148 I CA 1.288 62.391 61.300 -0.328 0.000 1.385 148 I CB -0.377 37.301 38.000 -0.536 0.000 1.064 148 I HN 0.023 nan 8.210 nan 0.000 0.414 149 Y N 1.754 121.928 120.300 -0.208 0.000 2.181 149 Y HA -0.246 4.303 4.550 -0.001 0.000 0.288 149 Y C 2.479 178.342 175.900 -0.062 0.000 1.146 149 Y CA 1.159 59.186 58.100 -0.121 0.000 1.164 149 Y CB -0.470 37.936 38.460 -0.089 0.000 0.982 149 Y HN 0.120 nan 8.280 nan 0.000 0.515 150 A N 0.187 122.933 122.820 -0.122 0.000 1.883 150 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 150 A C 2.208 179.665 177.584 -0.212 0.000 1.186 150 A CA 1.867 53.808 52.037 -0.160 0.000 0.624 150 A CB -1.331 17.626 19.000 -0.072 0.000 0.822 150 A HN 0.532 nan 8.150 nan 0.000 0.444 151 L N -0.128 120.937 121.223 -0.262 0.000 2.012 151 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 151 L C 2.635 179.309 176.870 -0.327 0.000 1.073 151 L CA 2.404 56.999 54.840 -0.408 0.000 0.748 151 L CB -0.922 40.834 42.059 -0.505 0.000 0.891 151 L HN 0.348 nan 8.230 nan 0.000 0.431 152 A N -1.325 121.364 122.820 -0.218 0.000 1.972 152 A HA -0.206 4.114 4.320 -0.001 0.000 0.219 152 A C 2.173 179.764 177.584 0.012 0.000 1.169 152 A CA 1.555 53.559 52.037 -0.055 0.000 0.635 152 A CB -0.499 18.502 19.000 0.003 0.000 0.810 152 A HN 0.630 nan 8.150 nan 0.000 0.446 153 Q N -0.381 119.330 119.800 -0.148 0.000 2.079 153 Q HA -0.082 4.258 4.340 -0.001 0.000 0.200 153 Q C 2.162 178.099 176.000 -0.104 0.000 0.974 153 Q CA 1.357 57.074 55.803 -0.142 0.000 0.840 153 Q CB -0.360 28.223 28.738 -0.258 0.000 0.898 153 Q HN 0.778 nan 8.270 nan 0.000 0.430 154 I N 0.483 121.008 120.570 -0.076 0.000 2.226 154 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 154 I C 2.252 178.436 176.117 0.112 0.000 1.100 154 I CA 1.035 62.354 61.300 0.031 0.000 1.374 154 I CB -0.265 37.823 38.000 0.145 0.000 1.057 154 I HN 0.119 nan 8.210 nan 0.000 0.413 155 I N 0.489 121.101 120.570 0.070 0.000 2.252 155 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 155 I C 2.634 178.715 176.117 -0.059 0.000 1.102 155 I CA 1.242 62.604 61.300 0.104 0.000 1.385 155 I CB -0.415 37.649 38.000 0.107 0.000 1.064 155 I HN 0.192 nan 8.210 nan 0.000 0.414 156 K N 1.697 122.034 120.400 -0.104 0.000 2.032 156 K HA -0.198 4.121 4.320 -0.001 0.000 0.209 156 K C 2.140 178.576 176.600 -0.274 0.000 1.048 156 K CA 1.731 57.867 56.287 -0.250 0.000 0.927 156 K CB -0.140 32.078 32.500 -0.469 0.000 0.712 156 K HN 0.257 nan 8.250 nan 0.000 0.441 157 I N 1.038 121.452 120.570 -0.260 0.000 2.286 157 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 157 I C 2.498 178.403 176.117 -0.354 0.000 1.115 157 I CA 1.023 62.049 61.300 -0.455 0.000 1.392 157 I CB -0.374 37.333 38.000 -0.489 0.000 1.065 157 I HN 0.252 nan 8.210 nan 0.000 0.418 158 A N 0.820 123.540 122.820 -0.166 0.000 1.940 158 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 158 A C 2.491 179.968 177.584 -0.179 0.000 1.176 158 A CA 2.162 54.165 52.037 -0.057 0.000 0.631 158 A CB -0.698 18.250 19.000 -0.087 0.000 0.814 158 A HN 0.458 nan 8.150 nan 0.000 0.446 159 A N -0.546 122.103 122.820 -0.287 0.000 1.850 159 A HA 0.180 4.500 4.320 -0.001 0.000 0.212 159 A C 2.057 179.476 177.584 -0.275 0.000 1.208 159 A CA 1.146 53.003 52.037 -0.299 0.000 0.609 159 A CB -0.549 18.294 19.000 -0.262 0.000 0.860 159 A HN 0.414 nan 8.150 nan 0.000 0.448 160 L N 0.609 121.680 121.223 -0.254 0.000 2.275 160 L HA -0.148 4.191 4.340 -0.001 0.000 0.215 160 L C 2.567 179.414 176.870 -0.038 0.000 1.119 160 L CA 1.159 55.914 54.840 -0.142 0.000 0.790 160 L CB -0.803 41.227 42.059 -0.049 0.000 0.919 160 L HN 0.724 nan 8.230 nan 0.000 0.443 161 H N 0.419 119.295 119.070 -0.323 0.000 2.457 161 H HA -0.101 4.455 4.556 -0.001 0.000 0.294 161 H C 1.974 177.336 175.328 0.058 0.000 1.064 161 H CA 0.934 56.858 56.048 -0.205 0.000 1.330 161 H CB -0.117 29.334 29.762 -0.518 0.000 1.395 161 H HN 0.317 nan 8.280 nan 0.000 0.541 162 R N 0.374 120.505 120.500 -0.615 0.000 2.073 162 R HA -0.030 4.310 4.340 -0.001 0.000 0.229 162 R C 2.505 178.807 176.300 0.004 0.000 1.120 162 R CA 1.698 57.603 56.100 -0.325 0.000 0.967 162 R CB -0.111 29.991 30.300 -0.330 0.000 0.862 162 R HN 0.318 nan 8.270 nan 0.000 0.436 163 T N -0.180 114.390 114.554 0.026 0.000 2.708 163 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 163 T C 1.931 176.820 174.700 0.316 0.000 1.037 163 T CA 1.942 64.148 62.100 0.175 0.000 1.146 163 T CB -0.353 68.559 68.868 0.074 0.000 0.865 163 T HN 0.297 nan 8.240 nan 0.000 0.435 164 T N 1.272 115.993 114.554 0.279 0.000 2.857 164 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 164 T C 0.649 175.569 174.700 0.366 0.000 1.048 164 T CA 0.550 62.848 62.100 0.329 0.000 1.139 164 T CB -0.583 68.456 68.868 0.285 0.000 0.874 164 T HN 0.216 nan 8.240 nan 0.000 0.455 168 G N 0.461 109.404 108.800 0.239 0.000 2.662 168 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.236 168 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.236 168 G C -2.746 172.303 174.900 0.249 0.000 1.212 168 G CA -0.547 44.640 45.100 0.144 0.000 0.968 168 G HN -0.024 nan 8.290 nan 0.000 0.576 169 P HA 0.516 nan 4.420 nan 0.000 0.268 169 P C 0.015 177.616 177.300 0.501 0.000 1.205 169 P CA 0.566 63.843 63.100 0.295 0.000 0.771 169 P CB 0.475 32.385 31.700 0.350 0.000 0.858 170 I N -0.768 119.944 120.570 0.237 0.000 3.095 170 I HA 0.664 4.833 4.170 -0.001 0.000 0.310 170 I C -2.873 173.060 176.117 -0.307 0.000 1.196 170 I CA -3.490 57.810 61.300 0.001 0.000 0.985 170 I CB 2.557 40.608 38.000 0.084 0.000 1.250 170 I HN 0.034 nan 8.210 nan 0.000 0.446 171 P HA 0.120 nan 4.420 nan 0.000 0.271 171 P C -1.413 175.866 177.300 -0.036 0.000 1.220 171 P CA 0.620 63.488 63.100 -0.387 0.000 0.768 171 P CB 1.068 32.513 31.700 -0.425 0.000 0.848 172 Y N 2.050 122.249 120.300 -0.169 0.000 3.211 172 Y HA -0.036 4.514 4.550 -0.001 0.000 0.149 172 Y C 2.403 178.240 175.900 -0.104 0.000 0.903 172 Y CA 1.090 59.139 58.100 -0.085 0.000 1.888 172 Y CB -0.453 37.955 38.460 -0.088 0.000 1.355 172 Y HN 0.293 nan 8.280 nan 0.000 0.280 173 S N 0.173 115.878 115.700 0.008 0.000 2.423 173 S HA -0.118 4.351 4.470 -0.001 0.000 0.231 173 S C 1.128 175.683 174.600 -0.075 0.000 1.014 173 S CA 1.279 59.443 58.200 -0.061 0.000 0.965 173 S CB -0.197 63.025 63.200 0.036 0.000 0.785 173 S HN 0.543 nan 8.310 nan 0.000 0.495 174 Q N 0.993 120.748 119.800 -0.075 0.000 2.360 174 Q HA 0.366 4.706 4.340 -0.001 0.000 0.202 174 Q C 0.069 175.996 176.000 -0.122 0.000 0.915 174 Q CA -0.051 55.707 55.803 -0.075 0.000 0.943 174 Q CB 0.035 28.744 28.738 -0.047 0.000 1.064 174 Q HN 0.435 nan 8.270 nan 0.000 0.511 175 V N 0.468 120.260 119.914 -0.202 0.000 2.637 175 V HA 0.350 4.470 4.120 -0.001 0.000 0.296 175 V C 1.414 177.419 176.094 -0.149 0.000 1.046 175 V CA 1.265 63.395 62.300 -0.284 0.000 1.066 175 V CB 0.893 32.321 31.823 -0.658 0.000 0.968 175 V HN 0.640 nan 8.190 nan 0.000 0.483 176 G N 3.919 112.649 108.800 -0.118 0.000 2.397 176 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.211 176 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.211 176 G C 1.037 175.902 174.900 -0.058 0.000 1.077 176 G CA 0.255 45.321 45.100 -0.057 0.000 0.649 176 G HN 0.647 nan 8.290 nan 0.000 0.511 177 K N 1.227 121.589 120.400 -0.062 0.000 1.965 177 K HA 0.227 4.546 4.320 -0.001 0.000 0.214 177 K C 1.429 177.990 176.600 -0.065 0.000 1.042 177 K CA 1.511 57.762 56.287 -0.059 0.000 0.950 177 K CB -0.950 31.519 32.500 -0.053 0.000 0.733 177 K HN 1.190 nan 8.250 nan 0.000 0.441 178 G N 0.794 109.549 108.800 -0.074 0.000 2.671 178 G HA2 0.495 4.455 3.960 -0.001 0.000 0.318 178 G HA3 0.495 4.455 3.960 -0.001 0.000 0.318 178 G C -0.066 174.757 174.900 -0.129 0.000 1.250 178 G CA 0.196 45.241 45.100 -0.092 0.000 1.028 178 G HN 0.831 nan 8.290 nan 0.000 0.501 179 S N 0.460 116.069 115.700 -0.151 0.000 3.585 179 S HA -0.116 4.354 4.470 -0.001 0.000 0.638 179 S C 0.852 175.346 174.600 -0.176 0.000 2.340 179 S CA 1.147 59.192 58.200 -0.259 0.000 2.517 179 S CB -1.324 61.594 63.200 -0.470 0.000 0.329 179 S HN 1.903 nan 8.310 nan 0.000 1.795 180 F N -0.676 119.271 119.950 -0.006 0.000 2.811 180 F HA 0.397 4.923 4.527 -0.001 0.000 0.301 180 F C 0.948 176.749 175.800 0.001 0.000 1.151 180 F CA 0.266 58.266 58.000 0.001 0.000 1.412 180 F CB -0.156 38.856 39.000 0.020 0.000 1.113 180 F HN 0.423 nan 8.300 nan 0.000 0.579 181 K N 2.299 122.607 120.400 -0.154 0.000 2.142 181 K HA 0.387 4.706 4.320 -0.001 0.000 0.250 181 K C -0.882 175.705 176.600 -0.022 0.000 1.148 181 K CA -0.255 56.011 56.287 -0.036 0.000 1.040 181 K CB 0.775 33.196 32.500 -0.131 0.000 1.569 181 K HN 0.077 nan 8.250 nan 0.000 0.361 182 V N 1.962 121.893 119.914 0.029 0.000 2.483 182 V HA 0.385 4.504 4.120 -0.001 0.000 0.295 182 V C 0.289 176.420 176.094 0.061 0.000 1.035 182 V CA -1.071 61.227 62.300 -0.004 0.000 0.896 182 V CB 1.584 33.365 31.823 -0.070 0.000 0.986 182 V HN 0.670 nan 8.190 nan 0.000 0.447 183 A N 3.831 126.684 122.820 0.056 0.000 2.386 183 A HA 0.605 4.924 4.320 -0.001 0.000 0.248 183 A C -0.855 176.823 177.584 0.157 0.000 1.082 183 A CA -0.025 52.095 52.037 0.138 0.000 0.789 183 A CB 0.052 19.102 19.000 0.082 0.000 1.025 183 A HN 0.664 nan 8.150 nan 0.000 0.490 184 Y N 0.681 120.993 120.300 0.020 0.000 2.320 184 Y HA 0.340 4.889 4.550 -0.001 0.000 0.324 184 Y C 0.176 176.116 175.900 0.067 0.000 1.190 184 Y CA -0.339 57.789 58.100 0.046 0.000 1.215 184 Y CB 1.056 39.546 38.460 0.050 0.000 1.221 184 Y HN 0.605 nan 8.280 nan 0.000 0.486 185 D N 0.187 120.648 120.400 0.103 0.000 2.193 185 D HA 0.243 4.882 4.640 -0.001 0.000 0.249 185 D C -0.422 175.740 176.300 -0.231 0.000 1.034 185 D CA -0.375 53.606 54.000 -0.032 0.000 0.902 185 D CB 1.183 41.945 40.800 -0.064 0.000 1.182 185 D HN 0.496 nan 8.370 nan 0.000 0.436 186 S N 0.638 115.987 115.700 -0.585 0.000 2.568 186 S HA -0.047 4.422 4.470 -0.001 0.000 0.282 186 S C 1.134 175.401 174.600 -0.555 0.000 1.338 186 S CA -0.379 57.204 58.200 -1.028 0.000 1.045 186 S CB 1.315 63.803 63.200 -1.188 0.000 0.873 186 S HN 0.536 nan 8.310 nan 0.000 0.516 187 Q N 0.826 120.376 119.800 -0.417 0.000 2.135 187 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 187 Q C 2.040 177.793 176.000 -0.411 0.000 0.981 187 Q CA 1.951 57.624 55.803 -0.216 0.000 0.856 187 Q CB -0.216 28.531 28.738 0.016 0.000 0.902 187 Q HN 0.973 nan 8.270 nan 0.000 0.425 188 E N -0.170 119.480 120.200 -0.916 0.000 2.058 188 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 188 E C 1.957 178.098 176.600 -0.765 0.000 0.997 188 E CA 1.775 57.262 56.400 -1.521 0.000 0.801 188 E CB -0.099 28.549 29.700 -1.753 0.000 0.746 188 E HN 0.496 nan 8.360 nan 0.000 0.450 189 S N -0.201 115.163 115.700 -0.559 0.000 2.383 189 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 189 S C 2.127 176.475 174.600 -0.421 0.000 1.026 189 S CA 1.149 59.121 58.200 -0.380 0.000 0.981 189 S CB -0.491 62.543 63.200 -0.277 0.000 0.818 189 S HN 0.168 nan 8.310 nan 0.000 0.472 190 V N 0.648 120.233 119.914 -0.549 0.000 2.295 190 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 190 V C 2.327 177.721 176.094 -1.165 0.000 1.049 190 V CA 1.915 63.638 62.300 -0.963 0.000 1.024 190 V CB -1.043 30.175 31.823 -1.008 0.000 0.648 190 V HN 0.462 nan 8.190 nan 0.000 0.447 191 Y N 0.501 120.351 120.300 -0.750 0.000 2.181 191 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 191 Y C 2.717 178.447 175.900 -0.283 0.000 1.146 191 Y CA 1.689 59.552 58.100 -0.394 0.000 1.164 191 Y CB -0.280 38.188 38.460 0.013 0.000 0.982 191 Y HN 0.114 nan 8.280 nan 0.000 0.515 192 R N -1.221 119.179 120.500 -0.166 0.000 2.096 192 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 192 R C 2.626 178.831 176.300 -0.158 0.000 1.127 192 R CA 1.410 57.426 56.100 -0.140 0.000 0.968 192 R CB -0.556 29.671 30.300 -0.120 0.000 0.861 192 R HN 0.161 nan 8.270 nan 0.000 0.440 193 S N 0.111 115.686 115.700 -0.208 0.000 2.355 193 S HA -0.114 4.356 4.470 -0.001 0.000 0.222 193 S C 1.656 176.238 174.600 -0.030 0.000 1.031 193 S CA 0.982 59.121 58.200 -0.101 0.000 0.993 193 S CB -0.172 62.994 63.200 -0.056 0.000 0.859 193 S HN 0.159 nan 8.310 nan 0.000 0.453 194 F N 2.057 121.875 119.950 -0.221 0.000 2.063 194 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 194 F C 2.193 177.842 175.800 -0.250 0.000 1.109 194 F CA 0.890 58.740 58.000 -0.250 0.000 1.212 194 F CB -1.272 37.489 39.000 -0.399 0.000 0.973 194 F HN 0.209 nan 8.300 nan 0.000 0.480 195 L N -0.472 120.668 121.223 -0.139 0.000 2.017 195 L HA -0.261 4.078 4.340 -0.001 0.000 0.208 195 L C 2.661 179.333 176.870 -0.331 0.000 1.073 195 L CA 1.937 56.493 54.840 -0.474 0.000 0.745 195 L CB -0.920 40.477 42.059 -1.103 0.000 0.894 195 L HN 0.062 nan 8.230 nan 0.000 0.432 196 K N 0.187 120.488 120.400 -0.165 0.000 2.057 196 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 196 K C 1.852 178.494 176.600 0.069 0.000 1.050 196 K CA 1.594 57.916 56.287 0.058 0.000 0.935 196 K CB -0.268 32.280 32.500 0.079 0.000 0.715 196 K HN 0.501 nan 8.250 nan 0.000 0.439 197 E N 0.185 120.417 120.200 0.053 0.000 2.110 197 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 197 E C 2.208 178.826 176.600 0.029 0.000 0.988 197 E CA 1.598 58.038 56.400 0.066 0.000 0.804 197 E CB -0.204 29.556 29.700 0.100 0.000 0.745 197 E HN 0.339 nan 8.360 nan 0.000 0.458 198 L N 0.851 122.071 121.223 -0.004 0.000 2.046 198 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 198 L C 2.665 179.535 176.870 -0.001 0.000 1.077 198 L CA 1.259 56.079 54.840 -0.033 0.000 0.747 198 L CB -0.341 41.665 42.059 -0.088 0.000 0.896 198 L HN 0.180 nan 8.230 nan 0.000 0.432 199 E N 0.378 120.608 120.200 0.050 0.000 2.077 199 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 199 E C 1.994 178.635 176.600 0.069 0.000 0.989 199 E CA 1.440 57.889 56.400 0.082 0.000 0.800 199 E CB 0.093 29.902 29.700 0.181 0.000 0.746 199 E HN 0.505 nan 8.360 nan 0.000 0.452 200 E N 0.026 120.271 120.200 0.076 0.000 2.106 200 E HA -0.172 4.177 4.350 -0.001 0.000 0.192 200 E C 2.028 178.664 176.600 0.061 0.000 0.984 200 E CA 0.795 57.241 56.400 0.077 0.000 0.806 200 E CB -0.109 29.643 29.700 0.088 0.000 0.750 200 E HN 0.331 nan 8.360 nan 0.000 0.458 201 A N 0.993 123.834 122.820 0.035 0.000 1.877 201 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 201 A C 2.511 180.110 177.584 0.025 0.000 1.186 201 A CA 1.228 53.273 52.037 0.013 0.000 0.620 201 A CB -0.729 18.259 19.000 -0.019 0.000 0.822 201 A HN 0.120 nan 8.150 nan 0.000 0.443 202 V N -0.056 119.863 119.914 0.009 0.000 2.343 202 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 202 V C 2.765 178.889 176.094 0.051 0.000 1.051 202 V CA 2.393 64.685 62.300 -0.014 0.000 1.036 202 V CB -0.717 31.004 31.823 -0.170 0.000 0.654 202 V HN 0.727 nan 8.190 nan 0.000 0.451 203 Q N 0.216 120.063 119.800 0.078 0.000 2.084 203 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 203 Q C 2.161 178.226 176.000 0.109 0.000 0.978 203 Q CA 2.580 58.454 55.803 0.118 0.000 0.844 203 Q CB -0.717 28.085 28.738 0.108 0.000 0.898 203 Q HN 0.624 nan 8.270 nan 0.000 0.426 204 T N 0.801 115.410 114.554 0.092 0.000 2.674 204 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 204 T C 1.697 176.471 174.700 0.123 0.000 1.039 204 T CA 1.422 63.579 62.100 0.095 0.000 1.150 204 T CB -0.306 68.604 68.868 0.071 0.000 0.864 204 T HN 0.242 nan 8.240 nan 0.000 0.427 205 L N 0.975 122.266 121.223 0.114 0.000 2.131 205 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 205 L C 2.630 179.620 176.870 0.200 0.000 1.092 205 L CA 1.130 56.071 54.840 0.168 0.000 0.759 205 L CB -0.507 41.636 42.059 0.141 0.000 0.903 205 L HN 0.271 nan 8.230 nan 0.000 0.435 206 D N 0.192 120.688 120.400 0.161 0.000 2.097 206 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 206 D C 1.610 177.984 176.300 0.123 0.000 0.984 206 D CA 1.257 55.347 54.000 0.149 0.000 0.826 206 D CB 0.121 41.024 40.800 0.172 0.000 0.973 206 D HN 0.272 nan 8.370 nan 0.000 0.460 207 D N -0.491 119.985 120.400 0.128 0.000 2.117 207 D HA -0.191 4.449 4.640 -0.001 0.000 0.197 207 D C 1.889 178.264 176.300 0.124 0.000 0.987 207 D CA 0.722 54.788 54.000 0.109 0.000 0.829 207 D CB -0.629 40.236 40.800 0.109 0.000 0.961 207 D HN 0.368 nan 8.370 nan 0.000 0.460 208 Y N 1.931 122.257 120.300 0.044 0.000 2.293 208 Y HA -0.211 4.339 4.550 -0.001 0.000 0.291 208 Y C 2.365 178.289 175.900 0.039 0.000 1.137 208 Y CA 1.660 59.783 58.100 0.038 0.000 1.202 208 Y CB -0.301 38.181 38.460 0.036 0.000 0.990 208 Y HN -0.021 nan 8.280 nan 0.000 0.537 209 S N -0.219 115.474 115.700 -0.012 0.000 2.419 209 S HA -0.246 4.224 4.470 -0.001 0.000 0.235 209 S C 1.697 176.216 174.600 -0.134 0.000 1.019 209 S CA 1.480 59.631 58.200 -0.082 0.000 0.982 209 S CB -0.820 62.401 63.200 0.036 0.000 0.789 209 S HN 0.654 nan 8.310 nan 0.000 0.490 210 N N 1.777 120.418 118.700 -0.098 0.000 2.244 210 N HA -0.072 4.667 4.740 -0.001 0.000 0.183 210 N C 2.087 177.519 175.510 -0.129 0.000 1.016 210 N CA 1.601 54.603 53.050 -0.081 0.000 0.866 210 N CB -0.319 38.147 38.487 -0.036 0.000 0.980 210 N HN 0.806 nan 8.380 nan 0.000 0.430 211 K N 0.790 121.055 120.400 -0.226 0.000 2.166 211 K HA 0.105 4.425 4.320 -0.001 0.000 0.201 211 K C 1.002 177.411 176.600 -0.318 0.000 1.052 211 K CA 0.660 56.802 56.287 -0.241 0.000 0.969 211 K CB 0.332 32.700 32.500 -0.221 0.000 0.761 211 K HN 0.144 nan 8.250 nan 0.000 0.459 212 S N -2.321 113.044 115.700 -0.558 0.000 2.535 212 S HA 0.490 4.959 4.470 -0.001 0.000 0.272 212 S C 0.368 174.786 174.600 -0.304 0.000 1.149 212 S CA 0.411 58.373 58.200 -0.397 0.000 0.888 212 S CB 1.679 64.686 63.200 -0.322 0.000 1.110 212 S HN 0.589 nan 8.310 nan 0.000 0.463 213 K N 1.941 122.289 120.400 -0.086 0.000 2.444 213 K HA 0.381 4.700 4.320 -0.001 0.000 0.193 213 K C 0.335 177.000 176.600 0.108 0.000 1.024 213 K CA 0.714 57.006 56.287 0.008 0.000 1.077 213 K CB -0.375 32.129 32.500 0.007 0.000 0.833 213 K HN 0.760 nan 8.250 nan 0.000 0.517 214 E N -0.429 119.869 120.200 0.163 0.000 2.317 214 E HA 0.529 4.879 4.350 -0.001 0.000 0.270 214 E C -1.348 175.429 176.600 0.296 0.000 0.885 214 E CA -1.298 55.230 56.400 0.213 0.000 0.760 214 E CB 2.399 32.181 29.700 0.136 0.000 1.227 214 E HN 0.140 nan 8.360 nan 0.000 0.434 215 V N -0.392 119.647 119.914 0.209 0.000 2.482 215 V HA 0.384 4.503 4.120 -0.001 0.000 0.295 215 V C 0.124 176.264 176.094 0.077 0.000 1.026 215 V CA -1.096 61.256 62.300 0.086 0.000 0.856 215 V CB 0.793 32.583 31.823 -0.056 0.000 1.001 215 V HN 0.825 nan 8.190 nan 0.000 0.424 216 L N 4.370 125.641 121.223 0.079 0.000 3.879 216 L HA -0.145 4.194 4.340 -0.001 0.000 0.481 216 L C -0.910 176.042 176.870 0.137 0.000 1.232 216 L CA 0.300 55.233 54.840 0.154 0.000 0.736 216 L CB -0.913 41.249 42.059 0.172 0.000 1.511 216 L HN 0.578 nan 8.230 nan 0.000 0.830 217 P HA -0.197 nan 4.420 nan 0.000 0.218 217 P C 1.425 178.696 177.300 -0.049 0.000 1.149 217 P CA 1.893 65.022 63.100 0.049 0.000 0.817 217 P CB 0.210 31.933 31.700 0.038 0.000 0.785 218 A N -1.528 121.165 122.820 -0.213 0.000 2.119 218 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 218 A C 1.406 178.634 177.584 -0.594 0.000 1.153 218 A CA 0.968 52.719 52.037 -0.478 0.000 0.692 218 A CB -1.207 17.345 19.000 -0.748 0.000 0.799 218 A HN 0.137 nan 8.150 nan 0.000 0.458 219 F N -0.969 119.015 119.950 0.058 0.000 2.728 219 F HA 0.223 4.749 4.527 -0.001 0.000 0.314 219 F C 0.232 176.072 175.800 0.067 0.000 1.094 219 F CA -1.121 56.913 58.000 0.057 0.000 1.217 219 F CB 0.294 39.336 39.000 0.069 0.000 1.056 219 F HN 0.084 nan 8.300 nan 0.000 0.577 220 D N 1.201 121.729 120.400 0.214 0.000 2.365 220 D HA 0.219 4.859 4.640 -0.001 0.000 0.237 220 D C 1.112 177.485 176.300 0.121 0.000 1.190 220 D CA 0.197 54.324 54.000 0.213 0.000 0.867 220 D CB 0.496 41.474 40.800 0.296 0.000 1.050 220 D HN 0.212 nan 8.370 nan 0.000 0.491 221 I N 3.068 123.680 120.570 0.070 0.000 2.546 221 I HA -0.191 3.979 4.170 -0.001 0.000 0.255 221 I C 1.994 178.000 176.117 -0.185 0.000 1.163 221 I CA 0.331 61.604 61.300 -0.046 0.000 1.457 221 I CB 0.116 38.082 38.000 -0.056 0.000 1.092 221 I HN 0.344 nan 8.210 nan 0.000 0.434 222 V N -0.405 119.361 119.914 -0.246 0.000 2.255 222 V HA -0.221 3.898 4.120 -0.001 0.000 0.243 222 V C 1.225 176.884 176.094 -0.724 0.000 1.038 222 V CA 1.780 63.671 62.300 -0.682 0.000 1.008 222 V CB -0.504 30.710 31.823 -1.016 0.000 0.645 222 V HN 0.351 nan 8.190 nan 0.000 0.449 223 Y N -0.535 119.619 120.300 -0.245 0.000 2.707 223 Y HA 0.408 4.958 4.550 -0.001 0.000 0.249 223 Y C 0.869 176.741 175.900 -0.046 0.000 1.166 223 Y CA -1.223 56.734 58.100 -0.237 0.000 1.184 223 Y CB -0.460 37.717 38.460 -0.473 0.000 1.240 223 Y HN 0.251 nan 8.280 nan 0.000 0.547 224 N N 0.749 119.524 118.700 0.125 0.000 2.721 224 N HA -0.219 4.520 4.740 -0.001 0.000 0.249 224 N C 1.322 176.928 175.510 0.160 0.000 1.072 224 N CA 1.408 54.521 53.050 0.105 0.000 0.710 224 N CB -1.165 37.349 38.487 0.045 0.000 0.993 224 N HN 0.790 nan 8.380 nan 0.000 0.547 225 G N -0.192 108.779 108.800 0.286 0.000 2.159 225 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.256 225 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.256 225 G C -0.271 174.820 174.900 0.318 0.000 0.977 225 G CA 0.345 45.628 45.100 0.305 0.000 0.652 225 G HN 0.601 nan 8.290 nan 0.000 0.531 226 D N 0.823 121.391 120.400 0.281 0.000 2.349 226 D HA 0.310 4.950 4.640 -0.001 0.000 0.266 226 D C 1.802 178.251 176.300 0.248 0.000 1.293 226 D CA 0.307 54.407 54.000 0.167 0.000 0.926 226 D CB 1.109 41.917 40.800 0.015 0.000 1.090 226 D HN 0.060 nan 8.370 nan 0.000 0.502 227 V N 4.967 125.032 119.914 0.252 0.000 2.343 227 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 227 V C 2.435 178.644 176.094 0.191 0.000 1.051 227 V CA 1.653 64.124 62.300 0.284 0.000 1.036 227 V CB -0.654 31.331 31.823 0.270 0.000 0.654 227 V HN 0.690 nan 8.190 nan 0.000 0.451 228 N N 0.451 119.200 118.700 0.082 0.000 2.120 228 N HA -0.225 4.514 4.740 -0.001 0.000 0.188 228 N C 1.911 177.377 175.510 -0.075 0.000 1.024 228 N CA 1.568 54.630 53.050 0.020 0.000 0.852 228 N CB -0.030 38.451 38.487 -0.009 0.000 1.003 228 N HN 0.512 nan 8.380 nan 0.000 0.424 229 K N -0.367 119.878 120.400 -0.259 0.000 2.097 229 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 229 K C 0.750 176.964 176.600 -0.643 0.000 1.049 229 K CA 0.686 56.556 56.287 -0.695 0.000 0.933 229 K CB -0.107 31.563 32.500 -1.383 0.000 0.717 229 K HN 0.204 nan 8.250 nan 0.000 0.442 233 F N 2.738 122.714 119.950 0.043 0.000 2.146 233 F HA 0.063 4.590 4.527 -0.001 0.000 0.298 233 F C 2.141 178.022 175.800 0.136 0.000 1.096 233 F CA 1.926 60.005 58.000 0.132 0.000 1.275 233 F CB -0.273 38.869 39.000 0.237 0.000 1.008 233 F HN 0.088 nan 8.300 nan 0.000 0.480 234 A N 0.728 123.557 122.820 0.014 0.000 1.883 234 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 234 A C 2.097 179.566 177.584 -0.192 0.000 1.186 234 A CA 2.055 54.010 52.037 -0.137 0.000 0.624 234 A CB -1.016 17.998 19.000 0.024 0.000 0.822 234 A HN 0.523 nan 8.150 nan 0.000 0.444 235 N N 0.220 118.848 118.700 -0.120 0.000 2.142 235 N HA -0.081 4.658 4.740 -0.001 0.000 0.186 235 N C 1.955 177.403 175.510 -0.103 0.000 1.023 235 N CA 1.583 54.572 53.050 -0.102 0.000 0.852 235 N CB -0.490 37.958 38.487 -0.065 0.000 0.998 235 N HN 0.454 nan 8.380 nan 0.000 0.424 236 S N 0.791 116.424 115.700 -0.111 0.000 2.383 236 S HA -0.045 4.425 4.470 -0.001 0.000 0.227 236 S C 1.041 175.528 174.600 -0.187 0.000 1.026 236 S CA 0.145 58.287 58.200 -0.097 0.000 0.981 236 S CB -0.197 63.001 63.200 -0.004 0.000 0.818 236 S HN 0.231 nan 8.310 nan 0.000 0.472 240 R N 0.538 120.994 120.500 -0.073 0.000 2.083 240 R HA -0.056 4.284 4.340 -0.001 0.000 0.237 240 R C 1.855 178.116 176.300 -0.064 0.000 1.137 240 R CA 2.348 58.406 56.100 -0.071 0.000 0.951 240 R CB -0.358 29.875 30.300 -0.112 0.000 0.851 240 R HN 0.510 nan 8.270 nan 0.000 0.434 241 L N 0.183 121.360 121.223 -0.076 0.000 2.217 241 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 241 L C 2.694 179.628 176.870 0.107 0.000 1.107 241 L CA 0.895 55.771 54.840 0.061 0.000 0.783 241 L CB -0.497 41.559 42.059 -0.004 0.000 0.919 241 L HN 0.322 nan 8.230 nan 0.000 0.442 242 A N 0.618 123.463 122.820 0.043 0.000 1.855 242 A HA -0.151 4.168 4.320 -0.001 0.000 0.215 242 A C 2.141 179.747 177.584 0.037 0.000 1.191 242 A CA 1.182 53.257 52.037 0.063 0.000 0.613 242 A CB -0.419 18.626 19.000 0.074 0.000 0.829 242 A HN 0.219 nan 8.150 nan 0.000 0.442 243 I N -0.177 120.407 120.570 0.023 0.000 2.361 243 I HA -0.196 3.973 4.170 -0.001 0.000 0.251 243 I C 2.474 178.509 176.117 -0.138 0.000 1.133 243 I CA 1.681 62.977 61.300 -0.007 0.000 1.413 243 I CB -1.203 36.793 38.000 -0.006 0.000 1.073 243 I HN 0.435 nan 8.210 nan 0.000 0.424 244 R N 1.287 121.696 120.500 -0.152 0.000 2.105 244 R HA -0.144 4.196 4.340 -0.001 0.000 0.239 244 R C 2.073 178.168 176.300 -0.341 0.000 1.135 244 R CA 1.783 57.693 56.100 -0.316 0.000 0.967 244 R CB -0.078 30.011 30.300 -0.352 0.000 0.861 244 R HN 0.376 nan 8.270 nan 0.000 0.442 245 V N -1.811 117.974 119.914 -0.215 0.000 3.623 245 V HA 0.108 4.228 4.120 -0.001 0.000 0.271 245 V C 1.720 177.685 176.094 -0.215 0.000 1.248 245 V CA 0.385 62.549 62.300 -0.227 0.000 1.156 245 V CB -0.355 31.470 31.823 0.003 0.000 0.870 245 V HN 0.225 nan 8.190 nan 0.000 0.453 246 R N 0.194 120.543 120.500 -0.252 0.000 2.159 246 R HA -0.196 4.143 4.340 -0.001 0.000 0.249 246 R C 1.943 178.084 176.300 -0.264 0.000 1.136 246 R CA 2.629 58.556 56.100 -0.289 0.000 0.951 246 R CB -0.651 29.260 30.300 -0.649 0.000 0.876 246 R HN 0.630 nan 8.270 nan 0.000 0.440 247 F N -0.543 119.348 119.950 -0.098 0.000 2.456 247 F HA 0.086 4.613 4.527 -0.001 0.000 0.298 247 F C 2.335 178.021 175.800 -0.190 0.000 1.104 247 F CA 0.631 58.557 58.000 -0.123 0.000 1.435 247 F CB -0.440 38.479 39.000 -0.135 0.000 1.078 247 F HN 0.067 nan 8.300 nan 0.000 0.546 248 A N -1.579 121.132 122.820 -0.181 0.000 1.943 248 A HA 0.016 4.335 4.320 -0.001 0.000 0.213 248 A C 0.414 177.937 177.584 -0.102 0.000 1.181 248 A CA 1.163 52.974 52.037 -0.378 0.000 0.653 248 A CB 0.014 18.272 19.000 -1.236 0.000 0.833 248 A HN 0.173 nan 8.150 nan 0.000 0.451 249 D N -1.752 118.626 120.400 -0.036 0.000 2.337 249 D HA 0.479 5.119 4.640 -0.001 0.000 0.238 249 D C 0.607 176.947 176.300 0.065 0.000 1.331 249 D CA 0.371 54.423 54.000 0.086 0.000 0.967 249 D CB 1.042 41.970 40.800 0.214 0.000 1.382 249 D HN 0.072 nan 8.370 nan 0.000 0.549 250 A N 2.303 125.165 122.820 0.071 0.000 1.978 250 A HA 0.009 4.329 4.320 -0.001 0.000 0.220 250 A C 1.984 179.606 177.584 0.063 0.000 1.170 250 A CA 2.026 54.127 52.037 0.106 0.000 0.636 250 A CB -0.442 18.641 19.000 0.138 0.000 0.810 250 A HN 0.552 nan 8.150 nan 0.000 0.448 251 G N -0.267 108.563 108.800 0.050 0.000 2.404 251 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.215 251 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.215 251 G C 1.477 176.370 174.900 -0.011 0.000 1.174 251 G CA 1.136 46.242 45.100 0.010 0.000 0.780 251 G HN 0.475 nan 8.290 nan 0.000 0.537 252 L N 1.397 122.657 121.223 0.061 0.000 2.046 252 L HA 0.141 4.481 4.340 -0.001 0.000 0.208 252 L C 3.085 180.018 176.870 0.106 0.000 1.077 252 L CA 2.122 57.044 54.840 0.137 0.000 0.747 252 L CB -0.724 41.454 42.059 0.199 0.000 0.896 252 L HN 0.241 nan 8.230 nan 0.000 0.432 253 A N -0.525 122.303 122.820 0.013 0.000 1.883 253 A HA -0.297 4.023 4.320 -0.001 0.000 0.217 253 A C 2.476 179.800 177.584 -0.433 0.000 1.186 253 A CA 2.171 54.163 52.037 -0.075 0.000 0.624 253 A CB -0.685 18.327 19.000 0.020 0.000 0.822 253 A HN 0.505 nan 8.150 nan 0.000 0.444 254 K N -0.322 119.619 120.400 -0.764 0.000 2.026 254 K HA -0.216 4.103 4.320 -0.001 0.000 0.208 254 K C 2.128 178.410 176.600 -0.530 0.000 1.048 254 K CA 1.679 57.260 56.287 -1.176 0.000 0.929 254 K CB -0.219 31.811 32.500 -0.784 0.000 0.713 254 K HN 0.638 nan 8.250 nan 0.000 0.439 255 E N -0.523 119.491 120.200 -0.309 0.000 2.033 255 E HA -0.247 4.103 4.350 -0.001 0.000 0.199 255 E C 1.744 178.143 176.600 -0.335 0.000 1.011 255 E CA 1.785 58.009 56.400 -0.293 0.000 0.815 255 E CB -0.173 29.357 29.700 -0.285 0.000 0.755 255 E HN 0.440 nan 8.360 nan 0.000 0.451 256 Y N -0.359 119.866 120.300 -0.124 0.000 2.420 256 Y HA 0.110 4.659 4.550 -0.001 0.000 0.292 256 Y C 2.167 178.015 175.900 -0.086 0.000 1.119 256 Y CA 0.687 58.741 58.100 -0.077 0.000 1.229 256 Y CB -0.149 38.289 38.460 -0.036 0.000 1.026 256 Y HN 0.185 nan 8.280 nan 0.000 0.554 257 A N 0.345 123.154 122.820 -0.018 0.000 1.873 257 A HA -0.194 4.125 4.320 -0.001 0.000 0.215 257 A C 2.020 179.588 177.584 -0.026 0.000 1.186 257 A CA 1.843 53.870 52.037 -0.018 0.000 0.616 257 A CB -0.504 18.486 19.000 -0.017 0.000 0.823 257 A HN 0.474 nan 8.150 nan 0.000 0.442 258 E N -0.204 119.942 120.200 -0.090 0.000 2.106 258 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 258 E C 2.058 178.638 176.600 -0.033 0.000 0.984 258 E CA 1.174 57.542 56.400 -0.053 0.000 0.806 258 E CB -0.138 29.512 29.700 -0.084 0.000 0.750 258 E HN 0.563 nan 8.360 nan 0.000 0.458 259 K N 0.672 121.038 120.400 -0.057 0.000 2.032 259 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 259 K C 2.242 178.875 176.600 0.056 0.000 1.048 259 K CA 1.209 57.488 56.287 -0.014 0.000 0.927 259 K CB -0.195 32.270 32.500 -0.057 0.000 0.712 259 K HN 0.048 nan 8.250 nan 0.000 0.441 260 A N 1.113 123.962 122.820 0.049 0.000 1.883 260 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 260 A C 2.315 179.928 177.584 0.049 0.000 1.186 260 A CA 2.122 54.185 52.037 0.044 0.000 0.624 260 A CB -0.836 18.175 19.000 0.018 0.000 0.822 260 A HN 0.254 nan 8.150 nan 0.000 0.444 261 V N -3.254 116.677 119.914 0.029 0.000 3.129 261 V HA 0.070 4.189 4.120 -0.001 0.000 0.259 261 V C 1.520 177.639 176.094 0.041 0.000 1.116 261 V CA 1.931 64.244 62.300 0.022 0.000 1.127 261 V CB -0.492 31.328 31.823 -0.005 0.000 0.742 261 V HN 0.479 nan 8.190 nan 0.000 0.474 262 K N -0.743 119.685 120.400 0.047 0.000 2.361 262 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 262 K C 0.748 177.371 176.600 0.037 0.000 1.032 262 K CA -0.239 56.068 56.287 0.033 0.000 1.048 262 K CB -0.012 32.495 32.500 0.012 0.000 0.842 262 K HN 0.550 nan 8.250 nan 0.000 0.526 263 H N 2.949 122.022 119.070 0.004 0.000 2.886 263 H HA 0.016 4.571 4.556 -0.001 0.000 0.329 263 H C -1.687 173.648 175.328 0.012 0.000 1.044 263 H CA -1.059 54.995 56.048 0.010 0.000 1.456 263 H CB 1.340 31.112 29.762 0.017 0.000 1.464 263 H HN -0.036 nan 8.280 nan 0.000 0.573 264 P HA -0.067 nan 4.420 nan 0.000 0.226 264 P C 0.990 178.319 177.300 0.049 0.000 1.153 264 P CA 0.971 64.010 63.100 -0.101 0.000 0.777 264 P CB 0.082 31.682 31.700 -0.167 0.000 0.794 265 A N -0.267 122.708 122.820 0.258 0.000 1.968 265 A HA 0.365 4.684 4.320 -0.001 0.000 0.217 265 A C 1.323 178.987 177.584 0.134 0.000 1.169 265 A CA 1.356 53.527 52.037 0.224 0.000 0.638 265 A CB -1.158 18.014 19.000 0.286 0.000 0.812 265 A HN 0.423 nan 8.150 nan 0.000 0.446 266 G N -2.298 106.589 108.800 0.145 0.000 2.582 266 G HA2 0.011 3.970 3.960 -0.001 0.000 0.222 266 G HA3 0.011 3.970 3.960 -0.001 0.000 0.222 266 G C -0.583 174.351 174.900 0.057 0.000 1.311 266 G CA -0.316 44.831 45.100 0.078 0.000 0.915 266 G HN 0.723 nan 8.290 nan 0.000 0.528 267 L N -0.751 120.493 121.223 0.035 0.000 2.230 267 L HA 0.640 4.979 4.340 -0.001 0.000 0.255 267 L C 0.512 177.400 176.870 0.031 0.000 1.039 267 L CA -1.278 53.578 54.840 0.027 0.000 0.846 267 L CB 1.871 43.937 42.059 0.011 0.000 1.419 267 L HN 0.557 nan 8.230 nan 0.000 0.435 268 I N 2.509 123.109 120.570 0.051 0.000 2.471 268 I HA -0.016 4.153 4.170 -0.001 0.000 0.294 268 I C 0.037 176.178 176.117 0.039 0.000 1.123 268 I CA 0.185 61.523 61.300 0.062 0.000 1.336 268 I CB -0.050 38.025 38.000 0.124 0.000 1.430 268 I HN 0.598 nan 8.210 nan 0.000 0.533 269 N N 4.155 122.870 118.700 0.024 0.000 2.282 269 N HA 0.074 4.813 4.740 -0.001 0.000 0.240 269 N C -0.351 175.167 175.510 0.013 0.000 1.182 269 N CA -0.343 52.717 53.050 0.016 0.000 0.874 269 N CB 0.636 39.132 38.487 0.016 0.000 1.126 269 N HN 0.514 nan 8.380 nan 0.000 0.516 270 S N -3.144 112.566 115.700 0.017 0.000 2.567 270 S HA 0.552 5.022 4.470 -0.001 0.000 0.270 270 S C 0.838 175.450 174.600 0.021 0.000 1.152 270 S CA -0.180 58.028 58.200 0.013 0.000 0.835 270 S CB 1.216 64.420 63.200 0.008 0.000 1.115 270 S HN 0.178 nan 8.310 nan 0.000 0.459 271 K N 0.293 120.702 120.400 0.016 0.000 2.103 271 K HA 0.053 4.372 4.320 -0.001 0.000 0.207 271 K C 2.265 178.892 176.600 0.045 0.000 1.048 271 K CA 2.569 58.868 56.287 0.020 0.000 0.930 271 K CB -2.104 30.402 32.500 0.010 0.000 0.716 271 K HN 1.206 nan 8.250 nan 0.000 0.444 272 E N 0.503 120.722 120.200 0.032 0.000 2.409 272 E HA 0.152 4.502 4.350 -0.001 0.000 0.198 272 E C 1.795 178.421 176.600 0.044 0.000 1.024 272 E CA 1.122 57.541 56.400 0.032 0.000 0.861 272 E CB -0.479 29.229 29.700 0.012 0.000 0.788 272 E HN 0.611 nan 8.360 nan 0.000 0.521 273 L N -0.486 120.766 121.223 0.048 0.000 2.640 273 L HA 0.438 4.777 4.340 -0.001 0.000 0.230 273 L C 1.449 178.415 176.870 0.159 0.000 1.123 273 L CA -0.136 54.735 54.840 0.051 0.000 0.900 273 L CB 0.346 42.401 42.059 -0.006 0.000 1.146 273 L HN 0.334 nan 8.230 nan 0.000 0.484 274 A N 1.047 123.954 122.820 0.145 0.000 2.483 274 A HA 0.490 4.810 4.320 -0.001 0.000 0.238 274 A C 0.547 178.168 177.584 0.061 0.000 1.070 274 A CA 0.146 52.278 52.037 0.158 0.000 0.770 274 A CB 0.205 19.322 19.000 0.195 0.000 1.008 274 A HN 0.259 nan 8.150 nan 0.000 0.497 275 A N 2.450 125.245 122.820 -0.042 0.000 2.279 275 A HA 0.580 4.900 4.320 -0.001 0.000 0.306 275 A C 0.082 177.308 177.584 -0.596 0.000 1.300 275 A CA -0.328 51.366 52.037 -0.572 0.000 0.925 275 A CB -0.051 18.522 19.000 -0.713 0.000 1.152 275 A HN 1.083 nan 8.150 nan 0.000 0.544 279 K N 0.241 120.541 120.400 -0.167 0.000 2.265 279 K HA 0.806 5.126 4.320 -0.001 0.000 0.267 279 K C 0.022 176.548 176.600 -0.124 0.000 0.994 279 K CA 0.040 56.254 56.287 -0.122 0.000 0.860 279 K CB 1.099 33.541 32.500 -0.097 0.000 1.099 279 K HN 2.112 nan 8.250 nan 0.000 0.448 280 G N -1.128 107.612 108.800 -0.100 0.000 2.616 280 G HA2 0.632 4.591 3.960 -0.001 0.000 0.294 280 G HA3 0.632 4.591 3.960 -0.001 0.000 0.294 280 G C 0.262 175.132 174.900 -0.050 0.000 1.489 280 G CA 0.498 45.547 45.100 -0.085 0.000 0.836 280 G HN 1.926 nan 8.290 nan 0.000 0.527 281 A N -0.794 122.005 122.820 -0.035 0.000 2.799 281 A HA 0.292 4.611 4.320 -0.001 0.000 0.287 281 A C 2.490 180.051 177.584 -0.038 0.000 1.484 281 A CA 2.344 54.362 52.037 -0.031 0.000 0.813 281 A CB -1.388 17.620 19.000 0.013 0.000 1.009 281 A HN 3.152 nan 8.150 nan 0.000 0.545 282 G N -3.252 105.523 108.800 -0.042 0.000 2.184 282 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.264 282 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.264 282 G C 0.148 175.030 174.900 -0.030 0.000 0.975 282 G CA 0.811 45.889 45.100 -0.037 0.000 0.642 282 G HN 1.460 nan 8.290 nan 0.000 0.536 283 L N -0.601 120.605 121.223 -0.029 0.000 2.352 283 L HA 0.828 5.167 4.340 -0.001 0.000 0.269 283 L C 0.364 177.205 176.870 -0.048 0.000 1.034 283 L CA -1.094 53.729 54.840 -0.028 0.000 0.806 283 L CB 1.634 43.684 42.059 -0.015 0.000 1.244 283 L HN 0.220 nan 8.230 nan 0.000 0.447 287 N N 5.051 123.650 118.700 -0.168 0.000 2.434 287 N HA 0.012 4.751 4.740 -0.001 0.000 0.268 287 N C -1.400 173.949 175.510 -0.269 0.000 1.256 287 N CA -0.789 52.127 53.050 -0.223 0.000 0.914 287 N CB 0.889 39.268 38.487 -0.180 0.000 1.088 287 N HN 0.208 nan 8.380 nan 0.000 0.478 288 P HA -0.138 nan 4.420 nan 0.000 0.219 288 P C 1.594 178.691 177.300 -0.337 0.000 1.150 288 P CA 0.435 63.291 63.100 -0.405 0.000 0.814 288 P CB 0.400 31.718 31.700 -0.636 0.000 0.787 289 L N 0.437 121.439 121.223 -0.369 0.000 2.141 289 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 289 L C 2.441 179.232 176.870 -0.132 0.000 1.094 289 L CA 1.851 56.590 54.840 -0.169 0.000 0.763 289 L CB -1.163 40.812 42.059 -0.139 0.000 0.908 289 L HN -0.184 nan 8.230 nan 0.000 0.437 290 K N -0.491 119.812 120.400 -0.162 0.000 2.057 290 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 290 K C 1.901 178.409 176.600 -0.154 0.000 1.049 290 K CA 1.977 58.181 56.287 -0.139 0.000 0.931 290 K CB -0.375 32.046 32.500 -0.132 0.000 0.714 290 K HN 0.306 nan 8.250 nan 0.000 0.440 291 V N 1.748 121.537 119.914 -0.209 0.000 2.358 291 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 291 V C 2.492 178.338 176.094 -0.414 0.000 1.047 291 V CA 1.613 63.724 62.300 -0.316 0.000 1.035 291 V CB -0.325 31.274 31.823 -0.373 0.000 0.658 291 V HN 0.243 nan 8.190 nan 0.000 0.452 292 I N 0.654 121.063 120.570 -0.268 0.000 2.286 292 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 292 I C 2.436 178.571 176.117 0.030 0.000 1.115 292 I CA 1.894 63.153 61.300 -0.068 0.000 1.392 292 I CB -0.468 37.583 38.000 0.086 0.000 1.065 292 I HN 0.402 nan 8.210 nan 0.000 0.418 293 N N 0.899 119.597 118.700 -0.005 0.000 2.109 293 N HA -0.175 4.564 4.740 -0.001 0.000 0.188 293 N C 1.762 177.288 175.510 0.027 0.000 1.034 293 N CA 1.708 54.780 53.050 0.036 0.000 0.846 293 N CB 0.045 38.541 38.487 0.016 0.000 1.010 293 N HN 0.317 nan 8.380 nan 0.000 0.425 294 E N -0.366 119.817 120.200 -0.028 0.000 2.057 294 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 294 E C 1.678 178.273 176.600 -0.008 0.000 0.969 294 E CA 0.542 56.931 56.400 -0.018 0.000 0.812 294 E CB -0.095 29.579 29.700 -0.044 0.000 0.777 294 E HN 0.477 nan 8.360 nan 0.000 0.455 295 E N 0.009 120.166 120.200 -0.071 0.000 2.076 295 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 295 E C 1.488 178.177 176.600 0.147 0.000 0.979 295 E CA 0.789 57.171 56.400 -0.030 0.000 0.807 295 E CB 0.175 29.781 29.700 -0.158 0.000 0.761 295 E HN 0.220 nan 8.360 nan 0.000 0.454 296 Y N 0.205 120.531 120.300 0.043 0.000 2.503 296 Y HA 0.144 4.693 4.550 -0.001 0.000 0.278 296 Y C 0.991 176.939 175.900 0.080 0.000 1.111 296 Y CA 0.350 58.489 58.100 0.065 0.000 1.270 296 Y CB -0.473 38.033 38.460 0.076 0.000 1.063 296 Y HN 0.046 nan 8.280 nan 0.000 0.548 297 N N 1.214 120.042 118.700 0.212 0.000 2.725 297 N HA -0.203 4.536 4.740 -0.001 0.000 0.251 297 N C -0.455 175.165 175.510 0.183 0.000 1.031 297 N CA 0.879 54.025 53.050 0.160 0.000 0.720 297 N CB -1.093 37.469 38.487 0.124 0.000 0.930 297 N HN 0.289 nan 8.380 nan 0.000 0.543 298 D N -1.217 119.320 120.400 0.228 0.000 2.433 298 D HA 0.183 4.822 4.640 -0.001 0.000 0.211 298 D C 0.035 176.478 176.300 0.238 0.000 1.114 298 D CA 0.476 54.636 54.000 0.266 0.000 0.837 298 D CB 0.652 41.672 40.800 0.366 0.000 0.984 298 D HN 0.347 nan 8.370 nan 0.000 0.505 299 T N -0.172 114.499 114.554 0.195 0.000 2.916 299 T HA 0.561 4.910 4.350 -0.001 0.000 0.305 299 T C -0.984 173.834 174.700 0.196 0.000 1.119 299 T CA -0.627 61.586 62.100 0.187 0.000 1.008 299 T CB 1.598 70.573 68.868 0.178 0.000 1.129 299 T HN -0.246 nan 8.240 nan 0.000 0.480 303 A N 0.548 123.268 122.820 -0.167 0.000 1.933 303 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 303 A C 2.412 179.973 177.584 -0.039 0.000 1.175 303 A CA 2.866 54.702 52.037 -0.336 0.000 0.628 303 A CB -0.726 17.703 19.000 -0.952 0.000 0.814 303 A HN 0.782 nan 8.150 nan 0.000 0.444 304 T N -0.082 114.494 114.554 0.036 0.000 2.701 304 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 304 T C 1.861 176.765 174.700 0.340 0.000 1.040 304 T CA 1.361 63.563 62.100 0.169 0.000 1.147 304 T CB -0.346 68.632 68.868 0.182 0.000 0.865 304 T HN 0.434 nan 8.240 nan 0.000 0.426 305 I N 0.299 121.111 120.570 0.403 0.000 2.361 305 I HA -0.201 3.968 4.170 -0.001 0.000 0.251 305 I C 2.245 178.495 176.117 0.222 0.000 1.133 305 I CA 1.317 62.898 61.300 0.469 0.000 1.413 305 I CB -0.174 38.104 38.000 0.463 0.000 1.073 305 I HN 0.312 nan 8.210 nan 0.000 0.424 306 Y N 0.841 121.138 120.300 -0.005 0.000 2.114 306 Y HA -0.366 4.184 4.550 -0.001 0.000 0.282 306 Y C 2.814 178.686 175.900 -0.048 0.000 1.165 306 Y CA 2.080 60.123 58.100 -0.095 0.000 1.148 306 Y CB -0.816 37.608 38.460 -0.061 0.000 0.972 306 Y HN 0.231 nan 8.280 nan 0.000 0.504 307 S N -0.634 114.974 115.700 -0.153 0.000 2.365 307 S HA -0.282 4.188 4.470 -0.001 0.000 0.225 307 S C 1.850 176.120 174.600 -0.550 0.000 1.039 307 S CA 1.988 59.963 58.200 -0.375 0.000 1.033 307 S CB -0.800 62.211 63.200 -0.317 0.000 0.887 307 S HN 0.641 nan 8.310 nan 0.000 0.447 308 Y N 1.269 121.418 120.300 -0.252 0.000 2.153 308 Y HA 0.139 4.689 4.550 -0.001 0.000 0.289 308 Y C 2.339 178.070 175.900 -0.282 0.000 1.127 308 Y CA 1.076 58.950 58.100 -0.376 0.000 1.131 308 Y CB -0.524 37.890 38.460 -0.076 0.000 0.995 308 Y HN 0.183 nan 8.280 nan 0.000 0.505 309 L N -0.715 120.516 121.223 0.013 0.000 2.017 309 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 309 L C 2.643 179.441 176.870 -0.119 0.000 1.073 309 L CA 1.272 56.104 54.840 -0.014 0.000 0.745 309 L CB -0.826 41.159 42.059 -0.123 0.000 0.894 309 L HN 0.261 nan 8.230 nan 0.000 0.432 310 A N 0.137 122.739 122.820 -0.364 0.000 1.854 310 A HA -0.066 4.253 4.320 -0.001 0.000 0.214 310 A C 2.410 179.879 177.584 -0.193 0.000 1.192 310 A CA 1.489 53.325 52.037 -0.336 0.000 0.611 310 A CB -1.322 17.200 19.000 -0.797 0.000 0.832 310 A HN 0.417 nan 8.150 nan 0.000 0.442 311 G N -1.402 107.220 108.800 -0.298 0.000 2.440 311 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 311 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 311 G C 1.252 176.153 174.900 0.001 0.000 1.154 311 G CA 1.253 46.230 45.100 -0.204 0.000 0.767 311 G HN 0.525 nan 8.290 nan 0.000 0.552 312 Y N 0.027 120.352 120.300 0.040 0.000 2.529 312 Y HA 0.156 4.706 4.550 -0.001 0.000 0.290 312 Y C 1.422 177.411 175.900 0.148 0.000 1.177 312 Y CA -0.667 57.487 58.100 0.090 0.000 1.305 312 Y CB -0.704 37.869 38.460 0.188 0.000 1.047 312 Y HN 0.289 nan 8.280 nan 0.000 0.522 313 N N 1.506 120.356 118.700 0.249 0.000 2.725 313 N HA -0.231 4.508 4.740 -0.001 0.000 0.251 313 N C -0.914 174.776 175.510 0.299 0.000 1.031 313 N CA 0.686 53.867 53.050 0.219 0.000 0.720 313 N CB -1.073 37.522 38.487 0.179 0.000 0.930 313 N HN 0.269 nan 8.380 nan 0.000 0.543 314 D N -0.193 120.397 120.400 0.315 0.000 2.343 314 D HA 0.361 5.001 4.640 -0.001 0.000 0.255 314 D C 1.193 177.533 176.300 0.067 0.000 1.187 314 D CA 0.578 54.759 54.000 0.301 0.000 0.875 314 D CB 0.947 41.916 40.800 0.283 0.000 1.136 314 D HN 0.411 nan 8.370 nan 0.000 0.469 315 A N 5.016 127.845 122.820 0.016 0.000 2.125 315 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 315 A C 1.995 179.393 177.584 -0.311 0.000 1.156 315 A CA 0.909 52.896 52.037 -0.083 0.000 0.671 315 A CB -0.098 18.906 19.000 0.006 0.000 0.794 315 A HN 0.637 nan 8.150 nan 0.000 0.459 316 R N -0.535 119.629 120.500 -0.561 0.000 2.189 316 R HA 0.044 4.384 4.340 -0.001 0.000 0.218 316 R C 2.348 178.255 176.300 -0.655 0.000 1.074 316 R CA 0.759 56.371 56.100 -0.812 0.000 0.991 316 R CB -0.367 29.262 30.300 -1.119 0.000 0.883 316 R HN 0.507 nan 8.270 nan 0.000 0.457 317 A N 1.538 124.178 122.820 -0.299 0.000 1.892 317 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 317 A C 2.326 179.981 177.584 0.118 0.000 1.188 317 A CA 1.940 53.888 52.037 -0.149 0.000 0.631 317 A CB -0.651 18.202 19.000 -0.245 0.000 0.822 317 A HN 0.387 nan 8.150 nan 0.000 0.447 318 A N -1.092 121.851 122.820 0.204 0.000 2.119 318 A HA 0.216 4.536 4.320 -0.001 0.000 0.217 318 A C 2.038 179.684 177.584 0.103 0.000 1.153 318 A CA 1.399 53.594 52.037 0.264 0.000 0.692 318 A CB -0.424 18.682 19.000 0.177 0.000 0.799 318 A HN 0.358 nan 8.150 nan 0.000 0.458 319 V N -1.692 118.185 119.914 -0.063 0.000 2.500 319 V HA -0.121 3.998 4.120 -0.001 0.000 0.243 319 V C 2.182 178.286 176.094 0.017 0.000 1.039 319 V CA 1.226 63.474 62.300 -0.086 0.000 1.053 319 V CB -0.888 30.779 31.823 -0.261 0.000 0.695 319 V HN 0.612 nan 8.190 nan 0.000 0.463 320 Y N -0.814 119.398 120.300 -0.147 0.000 2.337 320 Y HA 0.218 4.767 4.550 -0.001 0.000 0.293 320 Y C 0.873 176.419 175.900 -0.590 0.000 1.123 320 Y CA -0.290 57.573 58.100 -0.395 0.000 1.201 320 Y CB -0.319 37.624 38.460 -0.862 0.000 1.011 320 Y HN 0.179 nan 8.280 nan 0.000 0.545 321 F N -2.273 117.786 119.950 0.181 0.000 2.588 321 F HA 0.494 5.021 4.527 -0.001 0.000 0.314 321 F C -0.432 175.542 175.800 0.290 0.000 1.069 321 F CA -1.896 56.245 58.000 0.235 0.000 0.931 321 F CB 1.274 40.412 39.000 0.230 0.000 1.260 321 F HN -0.596 nan 8.300 nan 0.000 0.465 322 V N 2.899 123.062 119.914 0.416 0.000 2.397 322 V HA 0.059 4.179 4.120 -0.001 0.000 0.262 322 V C 1.092 177.305 176.094 0.199 0.000 1.047 322 V CA -0.128 62.320 62.300 0.246 0.000 1.003 322 V CB 0.687 32.607 31.823 0.162 0.000 1.037 322 V HN 0.819 nan 8.190 nan 0.000 0.480 323 K N 4.774 125.213 120.400 0.065 0.000 2.007 323 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 323 K C 1.601 178.012 176.600 -0.315 0.000 1.047 323 K CA 1.432 57.506 56.287 -0.356 0.000 0.937 323 K CB -0.014 32.249 32.500 -0.394 0.000 0.718 323 K HN 0.841 nan 8.250 nan 0.000 0.438 324 N N -0.104 118.507 118.700 -0.148 0.000 1.404 324 N HA -0.333 4.406 4.740 -0.001 0.000 0.158 324 N C 0.668 176.090 175.510 -0.145 0.000 0.802 324 N CA 1.996 54.979 53.050 -0.111 0.000 1.056 324 N CB -1.716 36.723 38.487 -0.080 0.000 1.314 324 N HN 0.303 nan 8.380 nan 0.000 0.482 325 N N 0.805 119.421 118.700 -0.141 0.000 2.251 325 N HA 0.186 4.926 4.740 -0.001 0.000 0.181 325 N C 0.586 175.991 175.510 -0.174 0.000 1.019 325 N CA 2.271 55.246 53.050 -0.124 0.000 0.862 325 N CB -0.214 38.218 38.487 -0.091 0.000 0.992 325 N HN 0.771 nan 8.380 nan 0.000 0.429 326 G N -2.142 106.508 108.800 -0.250 0.000 2.554 326 G HA2 0.423 4.382 3.960 -0.001 0.000 0.306 326 G HA3 0.423 4.382 3.960 -0.001 0.000 0.306 326 G C -1.634 173.013 174.900 -0.423 0.000 1.320 326 G CA -0.810 44.093 45.100 -0.329 0.000 0.800 326 G HN 0.008 nan 8.290 nan 0.000 0.481 327 F N 0.629 120.608 119.950 0.048 0.000 2.399 327 F HA 0.662 5.189 4.527 -0.001 0.000 0.334 327 F C 0.673 176.408 175.800 -0.108 0.000 1.097 327 F CA -0.333 57.687 58.000 0.032 0.000 1.076 327 F CB 2.095 41.197 39.000 0.170 0.000 1.162 327 F HN -0.012 nan 8.300 nan 0.000 0.495 328 K N 2.319 122.711 120.400 -0.013 0.000 2.613 328 K HA 0.742 5.062 4.320 -0.001 0.000 0.248 328 K C -0.994 175.593 176.600 -0.022 0.000 0.959 328 K CA -0.652 55.454 56.287 -0.301 0.000 0.855 328 K CB 2.101 34.087 32.500 -0.856 0.000 1.143 328 K HN 0.687 nan 8.250 nan 0.000 0.437 329 A N 2.195 125.031 122.820 0.026 0.000 2.299 329 A HA 0.802 5.121 4.320 -0.001 0.000 0.332 329 A C -0.679 177.054 177.584 0.250 0.000 1.131 329 A CA -0.674 51.429 52.037 0.110 0.000 0.844 329 A CB 1.169 20.126 19.000 -0.071 0.000 1.251 329 A HN 0.374 nan 8.150 nan 0.000 0.486 330 V N 0.886 120.777 119.914 -0.038 0.000 2.540 330 V HA 0.468 4.588 4.120 -0.001 0.000 0.302 330 V C 0.278 176.179 176.094 -0.322 0.000 1.035 330 V CA -0.697 61.420 62.300 -0.303 0.000 0.873 330 V CB 1.518 33.039 31.823 -0.502 0.000 0.992 330 V HN 0.974 nan 8.190 nan 0.000 0.428 331 R N 2.074 122.372 120.500 -0.337 0.000 2.490 331 R HA 0.423 4.762 4.340 -0.001 0.000 0.280 331 R C -0.235 175.958 176.300 -0.179 0.000 1.077 331 R CA -0.212 55.712 56.100 -0.294 0.000 1.065 331 R CB 0.826 31.009 30.300 -0.195 0.000 1.003 331 R HN 0.840 nan 8.270 nan 0.000 0.470 332 C N 2.954 122.178 119.300 -0.126 0.000 2.466 332 C HA 0.575 5.034 4.460 -0.001 0.000 0.379 332 C C 0.790 175.734 174.990 -0.077 0.000 1.251 332 C CA 0.995 59.970 59.018 -0.071 0.000 2.263 332 C CB -0.080 27.644 27.740 -0.028 0.000 2.511 332 C HN 1.042 nan 8.230 nan 0.000 0.573 333 G N 5.233 113.990 108.800 -0.071 0.000 2.368 333 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.290 333 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.290 333 G C -0.536 174.320 174.900 -0.072 0.000 1.098 333 G CA 0.530 45.562 45.100 -0.113 0.000 1.073 333 G HN 1.513 nan 8.290 nan 0.000 0.511 334 I N -2.821 117.725 120.570 -0.039 0.000 3.145 334 I HA 0.944 5.114 4.170 -0.001 0.000 0.313 334 I C 0.453 176.565 176.117 -0.009 0.000 1.122 334 I CA -1.289 60.002 61.300 -0.015 0.000 0.987 334 I CB 1.804 39.806 38.000 0.004 0.000 1.236 334 I HN 0.625 nan 8.210 nan 0.000 0.453 335 A N 2.168 124.988 122.820 -0.001 0.000 2.327 335 A HA 0.277 4.597 4.320 -0.001 0.000 0.255 335 A C 0.159 177.735 177.584 -0.013 0.000 1.099 335 A CA -0.389 51.638 52.037 -0.016 0.000 0.801 335 A CB 0.243 19.233 19.000 -0.017 0.000 1.062 335 A HN 0.823 nan 8.150 nan 0.000 0.496 336 K N -0.035 120.339 120.400 -0.043 0.000 2.489 336 K HA 0.093 4.413 4.320 -0.001 0.000 0.278 336 K C 0.578 177.151 176.600 -0.044 0.000 1.000 336 K CA 0.843 57.094 56.287 -0.059 0.000 1.012 336 K CB 0.201 32.650 32.500 -0.084 0.000 0.903 336 K HN 0.747 nan 8.250 nan 0.000 0.485 337 S N 2.319 117.993 115.700 -0.044 0.000 2.780 337 S HA 0.224 4.694 4.470 -0.001 0.000 0.248 337 S C 1.004 175.524 174.600 -0.132 0.000 1.036 337 S CA -0.087 58.062 58.200 -0.086 0.000 1.061 337 S CB 0.433 63.595 63.200 -0.064 0.000 1.037 337 S HN 1.065 nan 8.310 nan 0.000 0.584 338 G N 3.172 111.913 108.800 -0.098 0.000 2.629 338 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.313 338 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.313 338 G C 0.108 174.950 174.900 -0.096 0.000 1.217 338 G CA 0.812 45.856 45.100 -0.093 0.000 0.994 338 G HN 0.455 nan 8.290 nan 0.000 0.549 339 D N 1.756 122.095 120.400 -0.101 0.000 2.328 339 D HA 0.419 5.058 4.640 -0.001 0.000 0.221 339 D C 2.364 178.572 176.300 -0.153 0.000 1.072 339 D CA 1.161 55.109 54.000 -0.087 0.000 0.850 339 D CB -0.246 40.522 40.800 -0.054 0.000 0.922 339 D HN 0.695 nan 8.370 nan 0.000 0.516 340 A N 0.297 122.937 122.820 -0.301 0.000 1.927 340 A HA -0.235 4.085 4.320 -0.001 0.000 0.220 340 A C 1.169 178.341 177.584 -0.688 0.000 1.185 340 A CA 1.316 53.016 52.037 -0.561 0.000 0.639 340 A CB -0.722 17.725 19.000 -0.921 0.000 0.820 340 A HN 0.276 nan 8.150 nan 0.000 0.451 341 Y N -0.150 119.973 120.300 -0.294 0.000 2.571 341 Y HA 0.155 4.705 4.550 -0.001 0.000 0.275 341 Y C 1.623 177.492 175.900 -0.052 0.000 1.179 341 Y CA -0.491 57.319 58.100 -0.484 0.000 1.242 341 Y CB -0.487 37.617 38.460 -0.593 0.000 1.126 341 Y HN 0.264 nan 8.280 nan 0.000 0.524 342 N N 0.548 119.309 118.700 0.100 0.000 2.149 342 N HA -0.139 4.600 4.740 -0.001 0.000 0.188 342 N C 2.137 177.771 175.510 0.207 0.000 1.019 342 N CA 1.609 54.739 53.050 0.134 0.000 0.857 342 N CB -0.516 38.015 38.487 0.073 0.000 0.997 342 N HN 0.463 nan 8.380 nan 0.000 0.426 343 G N -1.573 107.397 108.800 0.283 0.000 2.985 343 G HA2 0.065 4.025 3.960 -0.001 0.000 0.209 343 G HA3 0.065 4.025 3.960 -0.001 0.000 0.209 343 G C 0.149 175.240 174.900 0.317 0.000 1.165 343 G CA -0.318 44.935 45.100 0.256 0.000 0.776 343 G HN 0.017 nan 8.290 nan 0.000 0.541 344 F N 1.177 121.204 119.950 0.127 0.000 2.435 344 F HA 0.306 4.832 4.527 -0.001 0.000 0.316 344 F C 1.357 177.233 175.800 0.127 0.000 1.220 344 F CA -0.639 57.440 58.000 0.132 0.000 1.241 344 F CB 0.129 39.234 39.000 0.175 0.000 1.234 344 F HN -0.261 nan 8.300 nan 0.000 0.569 345 T N 2.817 117.529 114.554 0.264 0.000 2.902 345 T HA 0.250 4.599 4.350 -0.001 0.000 0.301 345 T C 0.242 175.125 174.700 0.305 0.000 1.012 345 T CA -0.142 62.109 62.100 0.252 0.000 1.151 345 T CB 0.042 69.065 68.868 0.259 0.000 0.946 345 T HN 0.320 nan 8.240 nan 0.000 0.542 346 R N 3.445 124.142 120.500 0.328 0.000 2.668 346 R HA 0.428 4.768 4.340 -0.001 0.000 0.279 346 R C -2.433 174.138 176.300 0.453 0.000 0.976 346 R CA -2.301 53.998 56.100 0.333 0.000 0.978 346 R CB 0.843 31.268 30.300 0.210 0.000 1.133 346 R HN 0.402 nan 8.270 nan 0.000 0.484 347 P HA -0.056 nan 4.420 nan 0.000 0.269 347 P C -0.976 176.357 177.300 0.055 0.000 1.209 347 P CA -0.121 63.054 63.100 0.126 0.000 0.776 347 P CB 0.527 32.255 31.700 0.047 0.000 0.876 348 N N 2.408 121.106 118.700 -0.004 0.000 2.558 348 N HA 0.319 5.059 4.740 -0.001 0.000 0.233 348 N C -1.484 174.007 175.510 -0.030 0.000 1.038 348 N CA -0.339 52.717 53.050 0.011 0.000 0.934 348 N CB -0.305 38.233 38.487 0.085 0.000 1.175 348 N HN 0.168 nan 8.380 nan 0.000 0.512 349 V N 3.869 123.693 119.914 -0.149 0.000 2.969 349 V HA 0.447 4.566 4.120 -0.001 0.000 0.304 349 V C -1.480 174.415 176.094 -0.330 0.000 1.192 349 V CA -0.622 61.600 62.300 -0.130 0.000 0.962 349 V CB 1.756 33.521 31.823 -0.096 0.000 1.045 349 V HN 0.788 nan 8.190 nan 0.000 0.428 350 H N 2.043 121.094 119.070 -0.032 0.000 2.710 350 H HA 0.463 5.018 4.556 -0.001 0.000 0.361 350 H C 0.769 176.059 175.328 -0.062 0.000 1.175 350 H CA 0.096 56.121 56.048 -0.038 0.000 1.206 350 H CB 1.731 31.477 29.762 -0.027 0.000 1.750 350 H HN 0.761 nan 8.280 nan 0.000 0.553 351 E N 0.399 120.636 120.200 0.062 0.000 2.086 351 E HA -0.247 4.102 4.350 -0.001 0.000 0.200 351 E C 0.074 176.653 176.600 -0.036 0.000 1.012 351 E CA 1.807 58.199 56.400 -0.013 0.000 0.812 351 E CB 0.130 29.826 29.700 -0.006 0.000 0.743 351 E HN 0.572 nan 8.360 nan 0.000 0.453 352 D N 0.756 121.146 120.400 -0.015 0.000 2.424 352 D HA 0.069 4.709 4.640 -0.001 0.000 0.220 352 D C -0.848 175.416 176.300 -0.061 0.000 1.150 352 D CA -0.027 53.943 54.000 -0.051 0.000 0.831 352 D CB 0.064 40.834 40.800 -0.050 0.000 0.981 352 D HN 0.078 nan 8.370 nan 0.000 0.500 353 D N 2.101 122.479 120.400 -0.037 0.000 2.417 353 D HA 0.116 4.756 4.640 -0.001 0.000 0.250 353 D C -2.108 174.117 176.300 -0.124 0.000 1.166 353 D CA -1.202 52.775 54.000 -0.039 0.000 0.881 353 D CB 0.737 41.546 40.800 0.014 0.000 1.164 353 D HN -0.011 nan 8.370 nan 0.000 0.467 354 P HA 0.057 nan 4.420 nan 0.000 0.268 354 P C -0.395 176.635 177.300 -0.450 0.000 1.208 354 P CA -0.233 62.625 63.100 -0.405 0.000 0.777 354 P CB 0.581 31.896 31.700 -0.643 0.000 0.875 355 L N 3.490 124.435 121.223 -0.464 0.000 2.287 355 L HA 0.419 4.759 4.340 -0.001 0.000 0.287 355 L C -1.115 175.532 176.870 -0.371 0.000 1.022 355 L CA -0.696 53.971 54.840 -0.289 0.000 0.814 355 L CB 0.327 42.280 42.059 -0.178 0.000 1.217 355 L HN 0.269 nan 8.230 nan 0.000 0.420 356 Y N 4.250 124.534 120.300 -0.028 0.000 2.341 356 Y HA 0.265 4.814 4.550 -0.001 0.000 0.340 356 Y C -0.100 175.916 175.900 0.193 0.000 0.997 356 Y CA -0.261 57.837 58.100 -0.003 0.000 1.149 356 Y CB 0.594 39.057 38.460 0.004 0.000 1.171 356 Y HN 0.525 nan 8.280 nan 0.000 0.494 360 A N 0.681 123.529 122.820 0.045 0.000 1.933 360 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 360 A C 1.895 179.503 177.584 0.040 0.000 1.175 360 A CA 2.377 54.442 52.037 0.047 0.000 0.628 360 A CB -0.783 18.233 19.000 0.026 0.000 0.814 360 A HN 0.758 nan 8.150 nan 0.000 0.444 361 S N -0.211 115.519 115.700 0.051 0.000 2.399 361 S HA -0.225 4.244 4.470 -0.001 0.000 0.231 361 S C 1.813 176.507 174.600 0.158 0.000 1.022 361 S CA 1.401 59.642 58.200 0.067 0.000 0.983 361 S CB -0.429 62.862 63.200 0.152 0.000 0.803 361 S HN 0.711 nan 8.310 nan 0.000 0.480 362 E N 1.200 121.528 120.200 0.213 0.000 2.110 362 E HA -0.076 4.274 4.350 -0.001 0.000 0.193 362 E C 0.590 177.291 176.600 0.169 0.000 0.988 362 E CA 0.703 57.265 56.400 0.270 0.000 0.804 362 E CB -0.199 29.623 29.700 0.203 0.000 0.745 362 E HN 0.425 nan 8.360 nan 0.000 0.458 366 L N 0.677 121.985 121.223 0.143 0.000 2.056 366 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 366 L C 2.163 179.012 176.870 -0.034 0.000 1.078 366 L CA 1.549 56.422 54.840 0.055 0.000 0.749 366 L CB -0.404 41.670 42.059 0.025 0.000 0.901 366 L HN 0.083 nan 8.230 nan 0.000 0.433 367 K N -0.026 120.266 120.400 -0.181 0.000 2.097 367 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 367 K C 2.242 178.689 176.600 -0.255 0.000 1.050 367 K CA 1.179 57.222 56.287 -0.406 0.000 0.938 367 K CB -0.211 31.656 32.500 -1.056 0.000 0.718 367 K HN 0.269 nan 8.250 nan 0.000 0.442 368 A N 1.693 124.471 122.820 -0.071 0.000 1.883 368 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 368 A C 2.092 179.738 177.584 0.104 0.000 1.186 368 A CA 1.825 53.940 52.037 0.130 0.000 0.624 368 A CB -0.512 18.619 19.000 0.219 0.000 0.822 368 A HN 0.407 nan 8.150 nan 0.000 0.444 369 E N -0.676 119.581 120.200 0.095 0.000 2.077 369 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 369 E C 2.071 178.625 176.600 -0.077 0.000 0.989 369 E CA 0.980 57.409 56.400 0.048 0.000 0.800 369 E CB -0.442 29.294 29.700 0.060 0.000 0.746 369 E HN 0.514 nan 8.360 nan 0.000 0.452 370 G N 0.729 109.488 108.800 -0.068 0.000 2.440 370 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 370 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 370 G C 1.640 176.414 174.900 -0.209 0.000 1.154 370 G CA 0.983 46.012 45.100 -0.118 0.000 0.767 370 G HN 0.417 nan 8.290 nan 0.000 0.552 371 A N 0.311 123.108 122.820 -0.039 0.000 1.898 371 A HA 0.093 4.412 4.320 -0.001 0.000 0.216 371 A C 2.336 179.902 177.584 -0.029 0.000 1.181 371 A CA 1.602 53.656 52.037 0.029 0.000 0.620 371 A CB -0.424 18.677 19.000 0.169 0.000 0.819 371 A HN 0.424 nan 8.150 nan 0.000 0.442 372 L N -0.260 120.950 121.223 -0.021 0.000 2.131 372 L HA -0.032 4.308 4.340 -0.001 0.000 0.210 372 L C 2.490 179.285 176.870 -0.125 0.000 1.092 372 L CA 2.005 56.843 54.840 -0.002 0.000 0.759 372 L CB -0.575 41.527 42.059 0.073 0.000 0.903 372 L HN 0.326 nan 8.230 nan 0.000 0.435 373 A N -1.203 121.413 122.820 -0.340 0.000 2.167 373 A HA 0.347 4.666 4.320 -0.001 0.000 0.214 373 A C 1.730 178.980 177.584 -0.555 0.000 1.151 373 A CA 0.767 52.457 52.037 -0.580 0.000 0.735 373 A CB -0.794 17.524 19.000 -1.136 0.000 0.802 373 A HN 0.855 nan 8.150 nan 0.000 0.467 374 G N -2.194 106.394 108.800 -0.354 0.000 2.134 374 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.209 374 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.209 374 G C -0.137 174.823 174.900 0.100 0.000 0.993 374 G CA 0.003 45.049 45.100 -0.089 0.000 0.669 374 G HN 0.272 nan 8.290 nan 0.000 0.519 375 F N 0.933 120.900 119.950 0.027 0.000 2.370 375 F HA 0.698 5.224 4.527 -0.001 0.000 0.319 375 F C 0.819 176.637 175.800 0.031 0.000 1.129 375 F CA -1.889 56.122 58.000 0.019 0.000 1.109 375 F CB 0.451 39.452 39.000 0.002 0.000 1.262 375 F HN 0.040 nan 8.300 nan 0.000 0.534 379 G N -0.150 108.780 108.800 0.218 0.000 2.368 379 G HA2 0.630 4.589 3.960 -0.001 0.000 0.293 379 G HA3 0.630 4.589 3.960 -0.001 0.000 0.293 379 G C -0.326 174.538 174.900 -0.060 0.000 1.467 379 G CA 0.421 45.423 45.100 -0.162 0.000 0.804 379 G HN 1.261 nan 8.290 nan 0.000 0.535 380 S N -0.330 115.220 115.700 -0.250 0.000 2.632 380 S HA 0.638 5.107 4.470 -0.001 0.000 0.271 380 S C 1.759 176.294 174.600 -0.108 0.000 1.260 380 S CA 0.681 58.813 58.200 -0.113 0.000 1.010 380 S CB 1.635 64.758 63.200 -0.130 0.000 0.965 380 S HN 2.056 nan 8.310 nan 0.000 0.534 381 A N 2.207 125.004 122.820 -0.039 0.000 1.908 381 A HA 0.103 4.422 4.320 -0.001 0.000 0.218 381 A C 2.179 179.379 177.584 -0.640 0.000 1.181 381 A CA 1.818 53.785 52.037 -0.116 0.000 0.627 381 A CB -1.833 17.199 19.000 0.054 0.000 0.818 381 A HN 1.178 nan 8.150 nan 0.000 0.445 382 G N -0.393 107.795 108.800 -1.020 0.000 2.422 382 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 382 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 382 G C 1.154 175.658 174.900 -0.659 0.000 1.146 382 G CA 1.205 45.343 45.100 -1.603 0.000 0.769 382 G HN 0.464 nan 8.290 nan 0.000 0.547 383 D N 0.489 120.607 120.400 -0.470 0.000 2.097 383 D HA -0.062 4.578 4.640 -0.001 0.000 0.197 383 D C 2.185 178.276 176.300 -0.348 0.000 0.984 383 D CA 0.637 54.398 54.000 -0.399 0.000 0.826 383 D CB -0.364 40.138 40.800 -0.496 0.000 0.973 383 D HN 0.311 nan 8.370 nan 0.000 0.460 384 F N 0.052 119.874 119.950 -0.212 0.000 2.186 384 F HA -0.115 4.412 4.527 -0.001 0.000 0.299 384 F C 2.309 177.952 175.800 -0.262 0.000 1.090 384 F CA 0.321 58.198 58.000 -0.205 0.000 1.307 384 F CB -1.035 37.873 39.000 -0.154 0.000 1.019 384 F HN -0.004 nan 8.300 nan 0.000 0.489 385 Y N 1.497 121.681 120.300 -0.194 0.000 2.097 385 Y HA -0.299 4.250 4.550 -0.001 0.000 0.282 385 Y C 2.300 178.137 175.900 -0.105 0.000 1.152 385 Y CA 1.971 59.989 58.100 -0.136 0.000 1.136 385 Y CB -0.725 37.584 38.460 -0.252 0.000 0.975 385 Y HN -0.058 nan 8.280 nan 0.000 0.498 386 N N 0.456 119.078 118.700 -0.130 0.000 2.120 386 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 386 N C 2.008 177.400 175.510 -0.197 0.000 1.024 386 N CA 1.515 54.465 53.050 -0.167 0.000 0.852 386 N CB -0.881 37.559 38.487 -0.079 0.000 1.003 386 N HN 0.538 nan 8.380 nan 0.000 0.424 387 A N 0.583 123.291 122.820 -0.185 0.000 1.940 387 A HA -0.029 4.291 4.320 -0.001 0.000 0.219 387 A C 2.372 179.819 177.584 -0.229 0.000 1.176 387 A CA 1.942 53.884 52.037 -0.158 0.000 0.631 387 A CB -1.185 17.760 19.000 -0.092 0.000 0.814 387 A HN 0.364 nan 8.150 nan 0.000 0.446 388 G N 0.009 108.530 108.800 -0.464 0.000 2.418 388 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 388 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 388 G C 1.518 176.264 174.900 -0.256 0.000 1.158 388 G CA 1.122 45.746 45.100 -0.792 0.000 0.771 388 G HN 0.495 nan 8.290 nan 0.000 0.545 389 I N 0.301 120.799 120.570 -0.119 0.000 2.202 389 I HA -0.041 4.128 4.170 -0.001 0.000 0.242 389 I C 1.982 178.132 176.117 0.054 0.000 1.091 389 I CA 0.500 61.855 61.300 0.092 0.000 1.368 389 I CB -0.182 37.809 38.000 -0.016 0.000 1.058 389 I HN 0.063 nan 8.210 nan 0.000 0.410 393 F N 2.561 122.470 119.950 -0.068 0.000 2.134 393 F HA 0.094 4.620 4.527 -0.001 0.000 0.299 393 F C 2.839 178.597 175.800 -0.069 0.000 1.097 393 F CA 1.826 59.767 58.000 -0.099 0.000 1.264 393 F CB -0.567 38.367 39.000 -0.109 0.000 1.001 393 F HN 0.378 nan 8.300 nan 0.000 0.479 394 S N -0.341 115.435 115.700 0.126 0.000 2.368 394 S HA -0.194 4.275 4.470 -0.001 0.000 0.224 394 S C 1.983 176.591 174.600 0.012 0.000 1.029 394 S CA 1.506 59.738 58.200 0.053 0.000 0.988 394 S CB -0.326 62.897 63.200 0.039 0.000 0.838 394 S HN 0.456 nan 8.310 nan 0.000 0.462 395 E N 0.801 121.002 120.200 0.001 0.000 2.160 395 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 395 E C 1.094 177.668 176.600 -0.043 0.000 0.991 395 E CA 1.032 57.413 56.400 -0.033 0.000 0.810 395 E CB -0.108 29.559 29.700 -0.056 0.000 0.742 395 E HN 0.492 nan 8.360 nan 0.000 0.466 396 N N -0.468 118.190 118.700 -0.071 0.000 2.268 396 N HA 0.037 4.777 4.740 -0.001 0.000 0.204 396 N C 0.567 176.017 175.510 -0.099 0.000 1.124 396 N CA 0.775 53.757 53.050 -0.113 0.000 0.838 396 N CB 1.349 39.675 38.487 -0.269 0.000 0.994 396 N HN 0.224 nan 8.380 nan 0.000 0.489 397 G N 0.970 109.740 108.800 -0.050 0.000 2.160 397 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.251 397 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.251 397 G C -0.085 174.801 174.900 -0.023 0.000 1.008 397 G CA 0.082 45.165 45.100 -0.028 0.000 0.724 397 G HN 0.270 nan 8.290 nan 0.000 0.514 398 L N 0.920 122.132 121.223 -0.017 0.000 2.360 398 L HA 0.505 4.844 4.340 -0.001 0.000 0.271 398 L C 0.696 177.627 176.870 0.102 0.000 1.057 398 L CA -1.120 53.743 54.840 0.038 0.000 0.803 398 L CB 0.902 42.978 42.059 0.028 0.000 1.207 398 L HN 0.356 nan 8.230 nan 0.000 0.445 399 D N 0.503 120.961 120.400 0.097 0.000 2.358 399 D HA -0.050 4.589 4.640 -0.001 0.000 0.244 399 D C 0.356 176.699 176.300 0.072 0.000 1.163 399 D CA -0.369 53.673 54.000 0.069 0.000 0.945 399 D CB 0.863 41.690 40.800 0.045 0.000 1.152 399 D HN 0.470 nan 8.370 nan 0.000 0.451 400 N N 0.182 118.898 118.700 0.026 0.000 2.309 400 N HA -0.142 4.597 4.740 -0.001 0.000 0.182 400 N C 2.020 177.505 175.510 -0.041 0.000 1.018 400 N CA 1.756 54.797 53.050 -0.016 0.000 0.876 400 N CB -0.322 38.153 38.487 -0.021 0.000 0.972 400 N HN 0.585 nan 8.380 nan 0.000 0.434 401 S N -0.617 115.076 115.700 -0.011 0.000 2.368 401 S HA -0.116 4.353 4.470 -0.001 0.000 0.225 401 S C 2.101 176.692 174.600 -0.015 0.000 1.030 401 S CA 1.744 59.938 58.200 -0.011 0.000 0.999 401 S CB -0.717 62.488 63.200 0.008 0.000 0.844 401 S HN 0.276 nan 8.310 nan 0.000 0.459 402 S N 1.317 117.029 115.700 0.019 0.000 2.359 402 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 402 S C 2.494 176.992 174.600 -0.170 0.000 1.035 402 S CA 1.219 59.453 58.200 0.057 0.000 1.018 402 S CB -0.574 62.770 63.200 0.240 0.000 0.876 402 S HN 0.820 nan 8.310 nan 0.000 0.448 403 A N 1.783 124.349 122.820 -0.423 0.000 1.908 403 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 403 A C 2.095 179.435 177.584 -0.407 0.000 1.181 403 A CA 1.374 52.869 52.037 -0.903 0.000 0.627 403 A CB -0.483 18.143 19.000 -0.623 0.000 0.818 403 A HN 0.361 nan 8.150 nan 0.000 0.445 404 E N -0.404 119.674 120.200 -0.203 0.000 2.077 404 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 404 E C 2.170 178.731 176.600 -0.065 0.000 0.989 404 E CA 1.740 58.075 56.400 -0.107 0.000 0.800 404 E CB -0.853 28.807 29.700 -0.067 0.000 0.746 404 E HN 0.604 nan 8.360 nan 0.000 0.452 405 T N 0.826 115.354 114.554 -0.043 0.000 2.746 405 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 405 T C 1.737 176.444 174.700 0.011 0.000 1.039 405 T CA 1.290 63.389 62.100 -0.002 0.000 1.142 405 T CB -0.458 68.428 68.868 0.030 0.000 0.866 405 T HN 0.239 nan 8.240 nan 0.000 0.444 406 Y N 2.712 122.928 120.300 -0.139 0.000 2.089 406 Y HA -0.145 4.404 4.550 -0.001 0.000 0.282 406 Y C 2.058 177.890 175.900 -0.113 0.000 1.139 406 Y CA 1.361 59.391 58.100 -0.117 0.000 1.123 406 Y CB -0.482 37.853 38.460 -0.208 0.000 0.980 406 Y HN 0.203 nan 8.280 nan 0.000 0.493 407 L N -0.410 120.822 121.223 0.014 0.000 2.353 407 L HA -0.027 4.312 4.340 -0.001 0.000 0.220 407 L C 1.452 178.317 176.870 -0.009 0.000 1.133 407 L CA 1.617 56.455 54.840 -0.003 0.000 0.798 407 L CB -0.807 41.252 42.059 0.000 0.000 0.922 407 L HN -0.006 nan 8.230 nan 0.000 0.445 408 K N -0.156 120.224 120.400 -0.033 0.000 2.404 408 K HA 0.058 4.377 4.320 -0.001 0.000 0.194 408 K C 0.173 176.748 176.600 -0.042 0.000 1.023 408 K CA -0.005 56.272 56.287 -0.016 0.000 1.094 408 K CB -0.063 32.430 32.500 -0.012 0.000 0.841 408 K HN 0.266 nan 8.250 nan 0.000 0.523 409 D N 1.156 121.495 120.400 -0.102 0.000 2.346 409 D HA -0.012 4.628 4.640 -0.001 0.000 0.260 409 D C 0.458 176.695 176.300 -0.105 0.000 1.252 409 D CA 0.081 54.010 54.000 -0.118 0.000 0.895 409 D CB 0.853 41.527 40.800 -0.210 0.000 1.097 409 D HN 0.116 nan 8.370 nan 0.000 0.489 410 S N 0.872 116.539 115.700 -0.054 0.000 2.578 410 S HA 0.018 4.488 4.470 -0.001 0.000 0.231 410 S C 1.281 175.867 174.600 -0.023 0.000 0.994 410 S CA 0.243 58.420 58.200 -0.040 0.000 0.956 410 S CB 0.171 63.356 63.200 -0.025 0.000 0.870 410 S HN 0.478 nan 8.310 nan 0.000 0.494 411 T N -1.062 113.483 114.554 -0.014 0.000 2.987 411 T HA 0.349 4.698 4.350 -0.001 0.000 0.248 411 T C 0.720 175.440 174.700 0.033 0.000 0.997 411 T CA -0.430 61.675 62.100 0.007 0.000 1.013 411 T CB -0.163 68.709 68.868 0.007 0.000 1.077 411 T HN 0.154 nan 8.240 nan 0.000 0.483 412 R N 1.873 122.403 120.500 0.049 0.000 2.537 412 R HA 0.478 4.818 4.340 -0.001 0.000 0.280 412 R C -0.477 175.947 176.300 0.206 0.000 1.058 412 R CA 0.279 56.447 56.100 0.114 0.000 1.057 412 R CB 0.535 30.923 30.300 0.147 0.000 0.973 412 R HN 0.382 nan 8.270 nan 0.000 0.438 413 K N 3.074 123.558 120.400 0.140 0.000 2.328 413 K HA 0.391 4.711 4.320 -0.001 0.000 0.246 413 K C -2.526 174.016 176.600 -0.096 0.000 0.955 413 K CA -2.168 54.177 56.287 0.097 0.000 0.817 413 K CB 1.747 34.265 32.500 0.031 0.000 1.208 413 K HN 0.255 nan 8.250 nan 0.000 0.432 414 P HA -0.083 nan 4.420 nan 0.000 0.265 414 P C -1.080 176.034 177.300 -0.311 0.000 1.187 414 P CA 0.162 62.947 63.100 -0.525 0.000 0.766 414 P CB 0.509 31.777 31.700 -0.720 0.000 0.820 415 A N 3.377 126.011 122.820 -0.310 0.000 2.322 415 A HA 0.284 4.604 4.320 -0.001 0.000 0.269 415 A C 0.416 177.966 177.584 -0.058 0.000 1.094 415 A CA -0.422 51.520 52.037 -0.158 0.000 0.807 415 A CB -0.005 18.886 19.000 -0.181 0.000 1.047 415 A HN 0.494 nan 8.150 nan 0.000 0.487 416 N N -0.328 118.388 118.700 0.026 0.000 2.444 416 N HA 0.194 4.933 4.740 -0.001 0.000 0.255 416 N C -1.007 174.640 175.510 0.228 0.000 1.255 416 N CA 0.404 53.508 53.050 0.090 0.000 0.933 416 N CB 0.397 38.918 38.487 0.058 0.000 1.143 416 N HN 0.624 nan 8.380 nan 0.000 0.453 417 Y N 0.204 120.571 120.300 0.111 0.000 2.331 417 Y HA 0.319 4.868 4.550 -0.001 0.000 0.338 417 Y C -0.594 175.337 175.900 0.052 0.000 0.976 417 Y CA -0.411 57.764 58.100 0.125 0.000 1.137 417 Y CB 0.891 39.408 38.460 0.094 0.000 1.172 417 Y HN 0.279 nan 8.280 nan 0.000 0.478 418 T N 6.365 120.504 114.554 -0.690 0.000 2.792 418 T HA 0.142 4.491 4.350 -0.001 0.000 0.280 418 T C -1.385 172.802 174.700 -0.854 0.000 0.990 418 T CA -0.623 61.118 62.100 -0.599 0.000 0.960 418 T CB 0.579 69.294 68.868 -0.256 0.000 0.939 418 T HN 0.550 nan 8.240 nan 0.000 0.439 419 D N 2.573 122.616 120.400 -0.595 0.000 2.443 419 D HA 0.150 4.789 4.640 -0.001 0.000 0.221 419 D C 1.510 177.820 176.300 0.016 0.000 1.097 419 D CA -0.415 53.487 54.000 -0.164 0.000 0.865 419 D CB 1.215 42.071 40.800 0.093 0.000 1.034 419 D HN 0.579 nan 8.370 nan 0.000 0.511 420 T N 0.099 114.702 114.554 0.082 0.000 3.035 420 T HA -0.067 4.283 4.350 -0.001 0.000 0.268 420 T C 1.585 176.358 174.700 0.121 0.000 1.109 420 T CA 0.617 62.757 62.100 0.067 0.000 1.119 420 T CB 0.112 68.988 68.868 0.014 0.000 0.900 420 T HN 0.137 nan 8.240 nan 0.000 0.503 421 S N 1.469 117.299 115.700 0.218 0.000 2.458 421 S HA 0.181 4.651 4.470 -0.001 0.000 0.223 421 S C 0.712 175.328 174.600 0.027 0.000 1.019 421 S CA 0.007 58.255 58.200 0.079 0.000 0.937 421 S CB -0.133 63.015 63.200 -0.087 0.000 0.788 421 S HN 0.600 nan 8.310 nan 0.000 0.511 422 N N 0.129 118.877 118.700 0.080 0.000 2.621 422 N HA 0.266 5.005 4.740 -0.001 0.000 0.271 422 N C 0.495 176.041 175.510 0.061 0.000 1.181 422 N CA -0.045 53.041 53.050 0.060 0.000 0.805 422 N CB 0.883 39.419 38.487 0.082 0.000 1.351 422 N HN 0.074 nan 8.380 nan 0.000 0.539 423 G N 1.449 110.267 108.800 0.030 0.000 2.462 423 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.220 423 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.220 423 G C 0.923 175.840 174.900 0.029 0.000 1.121 423 G CA 0.648 45.758 45.100 0.016 0.000 0.758 423 G HN 0.664 nan 8.290 nan 0.000 0.559 424 E N -0.316 119.907 120.200 0.039 0.000 2.268 424 E HA 0.023 4.372 4.350 -0.001 0.000 0.195 424 E C 2.035 178.676 176.600 0.068 0.000 0.995 424 E CA 0.224 56.651 56.400 0.044 0.000 0.836 424 E CB -0.075 29.648 29.700 0.037 0.000 0.763 424 E HN 0.440 nan 8.360 nan 0.000 0.491 425 L N 0.695 121.976 121.223 0.097 0.000 2.592 425 L HA 0.089 4.428 4.340 -0.001 0.000 0.227 425 L C 0.677 177.680 176.870 0.223 0.000 1.127 425 L CA -0.334 54.599 54.840 0.156 0.000 0.884 425 L CB 0.268 42.446 42.059 0.198 0.000 1.065 425 L HN -0.114 nan 8.230 nan 0.000 0.457 426 S N 0.667 116.434 115.700 0.112 0.000 2.579 426 S HA 0.527 4.996 4.470 -0.001 0.000 0.275 426 S C 0.233 174.929 174.600 0.159 0.000 1.345 426 S CA -0.257 57.985 58.200 0.069 0.000 1.031 426 S CB 1.316 64.496 63.200 -0.034 0.000 0.892 426 S HN 0.330 nan 8.310 nan 0.000 0.529 427 A N 2.465 125.414 122.820 0.215 0.000 2.606 427 A HA 0.590 4.910 4.320 -0.001 0.000 0.293 427 A C -0.693 176.975 177.584 0.139 0.000 1.082 427 A CA -1.027 51.113 52.037 0.172 0.000 0.685 427 A CB 0.891 20.002 19.000 0.186 0.000 1.284 427 A HN 0.813 nan 8.150 nan 0.000 0.408 428 N N 0.552 119.306 118.700 0.089 0.000 2.467 428 N HA 0.475 5.214 4.740 -0.001 0.000 0.262 428 N C 0.350 175.888 175.510 0.047 0.000 1.234 428 N CA 0.045 53.130 53.050 0.060 0.000 0.952 428 N CB 0.909 39.420 38.487 0.039 0.000 1.158 428 N HN 0.938 nan 8.380 nan 0.000 0.463 429 A N 1.984 124.809 122.820 0.008 0.000 2.565 429 A HA 0.059 4.378 4.320 -0.001 0.000 0.237 429 A C -1.174 176.383 177.584 -0.046 0.000 1.053 429 A CA -0.748 51.252 52.037 -0.061 0.000 0.755 429 A CB -0.059 18.873 19.000 -0.113 0.000 0.980 429 A HN 0.625 nan 8.150 nan 0.000 0.506 430 P HA 0.052 nan 4.420 nan 0.000 0.236 430 P C 0.316 177.639 177.300 0.038 0.000 1.177 430 P CA 0.874 63.986 63.100 0.021 0.000 0.773 430 P CB 0.394 32.140 31.700 0.076 0.000 0.878 431 S N -0.990 114.698 115.700 -0.020 0.000 2.607 431 S HA 0.439 4.909 4.470 -0.001 0.000 0.273 431 S C 0.159 174.749 174.600 -0.017 0.000 1.148 431 S CA -0.193 58.024 58.200 0.028 0.000 0.833 431 S CB 1.094 64.391 63.200 0.161 0.000 1.130 431 S HN -0.004 nan 8.310 nan 0.000 0.470 432 S N 1.739 117.448 115.700 0.015 0.000 2.730 432 S HA 0.336 4.805 4.470 -0.001 0.000 0.244 432 S C 0.090 174.725 174.600 0.058 0.000 1.022 432 S CA -0.269 57.941 58.200 0.016 0.000 1.014 432 S CB -0.285 62.916 63.200 0.002 0.000 0.963 432 S HN 0.623 nan 8.310 nan 0.000 0.540 433 I N 4.513 125.142 120.570 0.099 0.000 2.618 433 I HA 0.245 4.414 4.170 -0.001 0.000 0.284 433 I C 0.663 176.906 176.117 0.210 0.000 1.146 433 I CA 0.689 62.054 61.300 0.108 0.000 1.425 433 I CB 0.846 38.902 38.000 0.094 0.000 1.383 433 I HN 0.469 nan 8.210 nan 0.000 0.562 434 T N 4.622 119.236 114.554 0.100 0.000 2.912 434 T HA 0.465 4.815 4.350 -0.001 0.000 0.280 434 T C 1.373 176.040 174.700 -0.054 0.000 0.989 434 T CA -0.554 61.586 62.100 0.066 0.000 0.995 434 T CB 1.026 69.901 68.868 0.011 0.000 1.077 434 T HN 0.488 nan 8.240 nan 0.000 0.531 435 I N -0.611 119.821 120.570 -0.231 0.000 2.235 435 I HA 0.085 4.254 4.170 -0.001 0.000 0.241 435 I C 1.833 177.981 176.117 0.052 0.000 1.085 435 I CA 0.382 61.543 61.300 -0.231 0.000 1.378 435 I CB -0.135 37.504 38.000 -0.602 0.000 1.076 435 I HN 0.557 nan 8.210 nan 0.000 0.415 436 R N 2.389 122.890 120.500 0.002 0.000 2.538 436 R HA -0.114 4.226 4.340 -0.001 0.000 0.282 436 R C -0.276 176.103 176.300 0.131 0.000 1.009 436 R CA -0.130 56.034 56.100 0.107 0.000 1.063 436 R CB 0.330 30.653 30.300 0.038 0.000 0.945 436 R HN 0.269 nan 8.270 nan 0.000 0.414 437 W N 5.007 126.333 121.300 0.044 0.000 2.223 437 W HA 0.005 4.664 4.660 -0.001 0.000 0.334 437 W C -0.906 175.574 176.519 -0.064 0.000 1.334 437 W CA 0.194 57.490 57.345 -0.082 0.000 1.246 437 W CB 0.772 30.216 29.460 -0.025 0.000 1.184 437 W HN 0.526 nan 8.180 nan 0.000 0.563 438 E N 4.588 124.355 120.200 -0.721 0.000 2.216 438 E HA 0.052 4.402 4.350 -0.001 0.000 0.260 438 E C 0.672 176.912 176.600 -0.600 0.000 0.880 438 E CA -0.543 55.587 56.400 -0.451 0.000 0.765 438 E CB 1.255 30.759 29.700 -0.326 0.000 1.174 438 E HN 0.468 nan 8.360 nan 0.000 0.417 439 N N 1.530 120.109 118.700 -0.202 0.000 2.223 439 N HA -0.110 4.630 4.740 -0.001 0.000 0.185 439 N C 1.427 176.876 175.510 -0.101 0.000 1.016 439 N CA 1.223 54.252 53.050 -0.035 0.000 0.863 439 N CB 0.127 38.675 38.487 0.103 0.000 0.983 439 N HN 0.565 nan 8.380 nan 0.000 0.429 440 G N -0.674 108.051 108.800 -0.124 0.000 3.181 440 G HA2 0.369 4.328 3.960 -0.001 0.000 0.219 440 G HA3 0.369 4.328 3.960 -0.001 0.000 0.219 440 G C 0.389 175.204 174.900 -0.142 0.000 1.182 440 G CA 0.159 45.197 45.100 -0.102 0.000 0.791 440 G HN 0.400 nan 8.290 nan 0.000 0.537 441 A N 0.622 123.302 122.820 -0.233 0.000 2.346 441 A HA 0.588 4.908 4.320 -0.001 0.000 0.252 441 A C 1.125 178.602 177.584 -0.178 0.000 1.089 441 A CA 0.306 52.199 52.037 -0.240 0.000 0.797 441 A CB 0.036 18.808 19.000 -0.380 0.000 1.047 441 A HN 0.541 nan 8.150 nan 0.000 0.494 442 T N -1.087 113.384 114.554 -0.138 0.000 2.802 442 T HA 0.179 4.528 4.350 -0.001 0.000 0.305 442 T C 0.753 175.400 174.700 -0.088 0.000 1.053 442 T CA 0.457 62.505 62.100 -0.087 0.000 1.058 442 T CB 0.426 69.259 68.868 -0.058 0.000 0.988 442 T HN 0.660 nan 8.240 nan 0.000 0.539 443 E N 0.285 120.463 120.200 -0.036 0.000 2.110 443 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 443 E C 2.199 178.808 176.600 0.015 0.000 0.988 443 E CA 0.979 57.376 56.400 -0.005 0.000 0.804 443 E CB 0.034 29.751 29.700 0.028 0.000 0.745 443 E HN 0.633 nan 8.360 nan 0.000 0.458 444 E N 0.992 121.210 120.200 0.030 0.000 2.077 444 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 444 E C 1.929 178.511 176.600 -0.030 0.000 0.989 444 E CA 0.963 57.415 56.400 0.087 0.000 0.800 444 E CB -0.086 29.692 29.700 0.129 0.000 0.746 444 E HN 0.371 nan 8.360 nan 0.000 0.452 445 E N 0.712 120.849 120.200 -0.105 0.000 2.077 445 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 445 E C 2.101 178.534 176.600 -0.278 0.000 0.989 445 E CA 0.994 57.272 56.400 -0.203 0.000 0.800 445 E CB -0.004 29.576 29.700 -0.200 0.000 0.746 445 E HN 0.156 nan 8.360 nan 0.000 0.452 446 K N 0.421 120.657 120.400 -0.274 0.000 2.026 446 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 446 K C 2.215 178.780 176.600 -0.058 0.000 1.048 446 K CA 0.858 56.958 56.287 -0.313 0.000 0.929 446 K CB -0.197 32.178 32.500 -0.208 0.000 0.713 446 K HN 0.032 nan 8.250 nan 0.000 0.439 447 L N 1.979 123.198 121.223 -0.006 0.000 2.017 447 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 447 L C 2.284 179.087 176.870 -0.112 0.000 1.073 447 L CA 1.821 56.705 54.840 0.073 0.000 0.745 447 L CB -0.472 41.717 42.059 0.216 0.000 0.894 447 L HN 0.201 nan 8.230 nan 0.000 0.432 448 E N -0.719 119.172 120.200 -0.514 0.000 2.070 448 E HA -0.281 4.068 4.350 -0.001 0.000 0.197 448 E C 2.341 178.741 176.600 -0.334 0.000 1.004 448 E CA 1.466 57.269 56.400 -0.996 0.000 0.805 448 E CB -0.091 28.976 29.700 -1.055 0.000 0.744 448 E HN 0.469 nan 8.360 nan 0.000 0.451 449 R N 0.046 120.444 120.500 -0.170 0.000 2.073 449 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 449 R C 2.570 179.028 176.300 0.263 0.000 1.134 449 R CA 1.661 57.776 56.100 0.025 0.000 0.952 449 R CB -0.409 29.800 30.300 -0.152 0.000 0.850 449 R HN 0.309 nan 8.270 nan 0.000 0.433 450 I N 0.742 121.472 120.570 0.268 0.000 2.163 450 I HA -0.304 3.865 4.170 -0.001 0.000 0.243 450 I C 2.177 178.404 176.117 0.184 0.000 1.085 450 I CA 1.141 62.696 61.300 0.426 0.000 1.347 450 I CB -0.251 37.982 38.000 0.388 0.000 1.044 450 I HN 0.135 nan 8.210 nan 0.000 0.408 451 I N 0.354 121.006 120.570 0.137 0.000 2.286 451 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 451 I C 2.606 178.772 176.117 0.081 0.000 1.104 451 I CA 1.630 63.006 61.300 0.127 0.000 1.397 451 I CB -1.728 36.416 38.000 0.240 0.000 1.072 451 I HN 0.238 nan 8.210 nan 0.000 0.417 452 T N 0.776 115.353 114.554 0.038 0.000 2.788 452 T HA -0.165 4.185 4.350 -0.001 0.000 0.268 452 T C 1.882 176.635 174.700 0.088 0.000 1.044 452 T CA 1.140 63.229 62.100 -0.018 0.000 1.139 452 T CB -0.066 68.776 68.868 -0.044 0.000 0.867 452 T HN 0.287 nan 8.240 nan 0.000 0.454 453 Q N 0.689 120.511 119.800 0.036 0.000 2.187 453 Q HA 0.068 4.408 4.340 -0.001 0.000 0.199 453 Q C 2.274 177.926 176.000 -0.579 0.000 0.957 453 Q CA 0.963 56.697 55.803 -0.116 0.000 0.857 453 Q CB -0.239 28.482 28.738 -0.028 0.000 0.929 453 Q HN 0.501 nan 8.270 nan 0.000 0.453 454 K N 0.072 119.974 120.400 -0.829 0.000 2.057 454 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 454 K C 2.078 178.656 176.600 -0.036 0.000 1.049 454 K CA 1.069 56.985 56.287 -0.619 0.000 0.931 454 K CB -0.246 32.111 32.500 -0.239 0.000 0.714 454 K HN 0.122 nan 8.250 nan 0.000 0.440 455 Y N 1.341 121.622 120.300 -0.032 0.000 2.165 455 Y HA -0.233 4.316 4.550 -0.001 0.000 0.286 455 Y C 1.618 177.667 175.900 0.249 0.000 1.155 455 Y CA 1.723 59.912 58.100 0.149 0.000 1.164 455 Y CB -0.118 38.410 38.460 0.112 0.000 0.978 455 Y HN 0.020 nan 8.280 nan 0.000 0.513 456 L N -0.358 121.029 121.223 0.273 0.000 2.156 456 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 456 L C 2.776 179.761 176.870 0.190 0.000 1.095 456 L CA 0.916 55.885 54.840 0.215 0.000 0.770 456 L CB -0.846 41.399 42.059 0.310 0.000 0.914 456 L HN 0.353 nan 8.230 nan 0.000 0.439 457 A N 0.840 123.754 122.820 0.157 0.000 1.929 457 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 457 A C 2.091 179.758 177.584 0.139 0.000 1.176 457 A CA 1.438 53.594 52.037 0.199 0.000 0.628 457 A CB -0.583 18.597 19.000 0.299 0.000 0.816 457 A HN 0.553 nan 8.150 nan 0.000 0.444 458 I N -4.311 116.327 120.570 0.113 0.000 3.684 458 I HA 0.279 4.448 4.170 -0.001 0.000 0.304 458 I C 0.726 176.840 176.117 -0.005 0.000 1.278 458 I CA -0.569 60.785 61.300 0.090 0.000 1.272 458 I CB -0.359 37.734 38.000 0.155 0.000 1.029 458 I HN 0.130 nan 8.210 nan 0.000 0.458 459 F N 5.872 125.608 119.950 -0.357 0.000 2.635 459 F HA 0.136 4.662 4.527 -0.001 0.000 0.379 459 F C -1.728 173.713 175.800 -0.598 0.000 1.094 459 F CA -1.444 56.049 58.000 -0.844 0.000 1.300 459 F CB 0.406 38.572 39.000 -1.390 0.000 1.035 459 F HN 0.009 nan 8.300 nan 0.000 0.581 460 P HA 0.022 nan 4.420 nan 0.000 0.241 460 P C -0.839 176.260 177.300 -0.335 0.000 1.783 460 P CA -0.110 62.119 63.100 -1.452 0.000 1.052 460 P CB -0.212 30.606 31.700 -1.470 0.000 1.594 461 N N 1.186 119.864 118.700 -0.036 0.000 2.671 461 N HA 0.054 4.793 4.740 -0.001 0.000 0.274 461 N C 1.591 177.268 175.510 0.279 0.000 1.188 461 N CA 0.206 53.348 53.050 0.153 0.000 1.065 461 N CB -0.354 38.234 38.487 0.168 0.000 1.415 461 N HN 0.097 nan 8.380 nan 0.000 0.511 462 G N 1.570 110.509 108.800 0.232 0.000 2.432 462 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 462 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 462 G C 1.214 176.205 174.900 0.152 0.000 1.135 462 G CA 0.607 45.772 45.100 0.109 0.000 0.767 462 G HN 0.530 nan 8.290 nan 0.000 0.550 463 Q N 0.705 120.605 119.800 0.166 0.000 2.020 463 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 463 Q C 2.355 178.549 176.000 0.324 0.000 0.982 463 Q CA 2.159 58.132 55.803 0.283 0.000 0.838 463 Q CB -0.487 28.357 28.738 0.177 0.000 0.899 463 Q HN 0.451 nan 8.270 nan 0.000 0.423 464 E N -0.363 119.977 120.200 0.234 0.000 2.106 464 E HA -0.065 4.285 4.350 -0.001 0.000 0.192 464 E C 1.734 178.463 176.600 0.215 0.000 0.984 464 E CA 1.453 57.977 56.400 0.208 0.000 0.806 464 E CB -0.608 29.212 29.700 0.201 0.000 0.750 464 E HN 0.428 nan 8.360 nan 0.000 0.458 465 A N 0.055 123.009 122.820 0.223 0.000 1.902 465 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 465 A C 2.135 179.929 177.584 0.349 0.000 1.181 465 A CA 1.628 53.803 52.037 0.230 0.000 0.623 465 A CB -1.312 17.625 19.000 -0.104 0.000 0.818 465 A HN 0.635 nan 8.150 nan 0.000 0.443 466 W N 1.165 122.570 121.300 0.176 0.000 2.381 466 W HA -0.112 4.547 4.660 -0.001 0.000 0.301 466 W C 2.120 178.855 176.519 0.360 0.000 1.205 466 W CA 2.226 59.753 57.345 0.302 0.000 1.285 466 W CB -0.818 28.830 29.460 0.313 0.000 1.133 466 W HN 0.247 nan 8.180 nan 0.000 0.521 467 T N 1.155 115.759 114.554 0.084 0.000 2.684 467 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 467 T C 1.502 176.121 174.700 -0.134 0.000 1.036 467 T CA 1.925 63.940 62.100 -0.142 0.000 1.148 467 T CB -0.311 68.509 68.868 -0.081 0.000 0.863 467 T HN 0.137 nan 8.240 nan 0.000 0.436 468 E N -0.194 120.009 120.200 0.006 0.000 2.150 468 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 468 E C 1.781 178.432 176.600 0.085 0.000 0.985 468 E CA 0.595 57.008 56.400 0.021 0.000 0.814 468 E CB -0.260 29.504 29.700 0.107 0.000 0.752 468 E HN 0.694 nan 8.360 nan 0.000 0.466 469 W N 2.203 123.522 121.300 0.032 0.000 2.379 469 W HA -0.101 4.558 4.660 -0.001 0.000 0.307 469 W C 2.188 178.683 176.519 -0.040 0.000 1.200 469 W CA 1.407 58.771 57.345 0.032 0.000 1.297 469 W CB -0.109 29.417 29.460 0.110 0.000 1.140 469 W HN -0.105 nan 8.180 nan 0.000 0.507 470 R N -0.098 120.287 120.500 -0.193 0.000 2.091 470 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 470 R C 2.435 178.559 176.300 -0.292 0.000 1.136 470 R CA 1.944 57.800 56.100 -0.407 0.000 0.959 470 R CB -0.590 29.599 30.300 -0.187 0.000 0.856 470 R HN 0.208 nan 8.270 nan 0.000 0.437 471 R N 0.205 120.655 120.500 -0.082 0.000 2.073 471 R HA -0.093 4.247 4.340 -0.001 0.000 0.229 471 R C 1.861 178.094 176.300 -0.112 0.000 1.120 471 R CA 1.982 58.088 56.100 0.010 0.000 0.967 471 R CB 0.063 30.304 30.300 -0.099 0.000 0.862 471 R HN 0.342 nan 8.270 nan 0.000 0.436 472 T N -5.319 109.121 114.554 -0.191 0.000 2.969 472 T HA 0.270 4.619 4.350 -0.001 0.000 0.250 472 T C 1.239 175.571 174.700 -0.613 0.000 1.021 472 T CA 0.483 62.455 62.100 -0.213 0.000 1.003 472 T CB 1.053 69.985 68.868 0.107 0.000 1.040 472 T HN 0.364 nan 8.240 nan 0.000 0.492 473 G N 0.692 109.034 108.800 -0.763 0.000 2.175 473 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.244 473 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.244 473 G C -0.309 174.397 174.900 -0.323 0.000 0.982 473 G CA 0.140 44.692 45.100 -0.913 0.000 0.641 473 G HN 0.613 nan 8.290 nan 0.000 0.527 474 Y N 0.985 121.366 120.300 0.136 0.000 2.468 474 Y HA 0.627 5.176 4.550 -0.001 0.000 0.342 474 Y C -1.970 174.053 175.900 0.206 0.000 1.021 474 Y CA -2.914 55.323 58.100 0.227 0.000 1.079 474 Y CB 1.814 40.355 38.460 0.135 0.000 1.226 474 Y HN -0.045 nan 8.280 nan 0.000 0.460 475 P HA 0.195 nan 4.420 nan 0.000 0.274 475 P C -0.712 176.764 177.300 0.293 0.000 1.231 475 P CA -0.479 62.636 63.100 0.026 0.000 0.790 475 P CB 0.973 32.222 31.700 -0.751 0.000 0.951 476 R N 1.617 122.375 120.500 0.430 0.000 2.585 476 R HA 0.087 4.427 4.340 -0.001 0.000 0.275 476 R C 0.799 177.287 176.300 0.313 0.000 1.018 476 R CA 0.144 56.506 56.100 0.436 0.000 1.072 476 R CB 0.040 30.545 30.300 0.341 0.000 0.953 476 R HN 0.490 nan 8.270 nan 0.000 0.419 477 Q N 2.107 122.043 119.800 0.227 0.000 2.215 477 Q HA 0.338 4.677 4.340 -0.001 0.000 0.256 477 Q C 0.073 176.124 176.000 0.084 0.000 0.972 477 Q CA -0.745 55.101 55.803 0.071 0.000 0.889 477 Q CB 1.839 30.482 28.738 -0.158 0.000 1.281 477 Q HN 0.517 nan 8.270 nan 0.000 0.456 478 I N 2.223 122.819 120.570 0.043 0.000 2.337 478 I HA 0.059 4.229 4.170 -0.001 0.000 0.291 478 I C 0.720 176.848 176.117 0.017 0.000 1.046 478 I CA -0.579 60.737 61.300 0.027 0.000 1.324 478 I CB 0.683 38.671 38.000 -0.019 0.000 1.409 478 I HN 0.312 nan 8.210 nan 0.000 0.494 479 V N 6.087 126.031 119.914 0.049 0.000 3.096 479 V HA 0.195 4.314 4.120 -0.001 0.000 0.306 479 V C 0.693 176.802 176.094 0.026 0.000 1.088 479 V CA -0.839 61.499 62.300 0.062 0.000 1.129 479 V CB 1.017 32.899 31.823 0.099 0.000 1.014 479 V HN 0.534 nan 8.190 nan 0.000 0.486 480 V N 1.219 121.139 119.914 0.010 0.000 2.999 480 V HA 0.510 4.630 4.120 -0.001 0.000 0.307 480 V C 1.422 177.497 176.094 -0.033 0.000 1.084 480 V CA 0.514 62.770 62.300 -0.075 0.000 1.155 480 V CB -0.163 31.499 31.823 -0.267 0.000 0.975 480 V HN 1.507 nan 8.190 nan 0.000 0.490 481 A N 2.863 125.660 122.820 -0.037 0.000 1.975 481 A HA 0.203 4.523 4.320 -0.001 0.000 0.215 481 A C 0.934 178.512 177.584 -0.010 0.000 1.170 481 A CA 0.976 53.009 52.037 -0.005 0.000 0.656 481 A CB -0.369 18.635 19.000 0.007 0.000 0.821 481 A HN 1.147 nan 8.150 nan 0.000 0.449 482 E N -0.796 119.380 120.200 -0.039 0.000 2.340 482 E HA 0.506 4.855 4.350 -0.001 0.000 0.273 482 E C -1.582 174.985 176.600 -0.055 0.000 0.891 482 E CA -1.055 55.328 56.400 -0.028 0.000 0.757 482 E CB 1.035 30.722 29.700 -0.021 0.000 1.231 482 E HN 0.020 nan 8.360 nan 0.000 0.439 483 N N 2.028 120.728 118.700 0.000 0.000 2.483 483 N HA 0.189 4.928 4.740 -0.001 0.000 0.267 483 N C -0.942 174.618 175.510 0.084 0.000 0.998 483 N CA -0.639 52.440 53.050 0.048 0.000 0.918 483 N CB 1.167 39.728 38.487 0.123 0.000 1.215 483 N HN 0.399 nan 8.380 nan 0.000 0.500 484 K N 1.545 122.012 120.400 0.111 0.000 2.576 484 K HA 0.118 4.438 4.320 -0.001 0.000 0.209 484 K C 0.230 176.998 176.600 0.279 0.000 1.049 484 K CA -0.229 56.141 56.287 0.138 0.000 1.140 484 K CB -0.099 32.438 32.500 0.062 0.000 0.871 484 K HN 0.464 nan 8.250 nan 0.000 0.479 485 T N 2.588 117.297 114.554 0.258 0.000 2.940 485 T HA 0.011 4.361 4.350 -0.001 0.000 0.309 485 T C 1.010 175.823 174.700 0.189 0.000 1.056 485 T CA 0.110 62.359 62.100 0.248 0.000 1.137 485 T CB 0.278 69.257 68.868 0.185 0.000 0.976 485 T HN 0.391 nan 8.240 nan 0.000 0.547 486 N N 1.743 120.487 118.700 0.073 0.000 2.200 486 N HA 0.129 4.868 4.740 -0.001 0.000 0.224 486 N C 0.299 175.768 175.510 -0.069 0.000 1.179 486 N CA -0.334 52.701 53.050 -0.025 0.000 0.877 486 N CB 0.710 39.047 38.487 -0.249 0.000 1.072 486 N HN 0.308 nan 8.380 nan 0.000 0.519 487 S N -0.362 115.310 115.700 -0.047 0.000 3.021 487 S HA 0.531 5.000 4.470 -0.001 0.000 0.252 487 S C 0.343 174.910 174.600 -0.055 0.000 0.996 487 S CA 0.163 58.325 58.200 -0.063 0.000 1.084 487 S CB -0.672 62.473 63.200 -0.090 0.000 1.021 487 S HN 0.581 nan 8.310 nan 0.000 0.566 488 A N -0.053 122.752 122.820 -0.025 0.000 2.816 488 A HA -0.148 4.172 4.320 -0.001 0.000 0.270 488 A C 0.320 177.875 177.584 -0.048 0.000 1.413 488 A CA 0.934 52.956 52.037 -0.025 0.000 0.866 488 A CB -2.534 16.447 19.000 -0.032 0.000 1.032 488 A HN 0.677 nan 8.150 nan 0.000 0.642 489 V N 0.287 120.162 119.914 -0.065 0.000 2.614 489 V HA 0.381 4.500 4.120 -0.001 0.000 0.291 489 V C 0.716 176.784 176.094 -0.043 0.000 1.049 489 V CA -0.089 62.124 62.300 -0.145 0.000 1.038 489 V CB 1.157 32.770 31.823 -0.349 0.000 0.980 489 V HN 0.419 nan 8.190 nan 0.000 0.481 490 L N 4.660 125.850 121.223 -0.055 0.000 2.325 490 L HA 0.432 4.771 4.340 -0.001 0.000 0.279 490 L C 1.069 178.006 176.870 0.111 0.000 1.054 490 L CA 0.272 55.132 54.840 0.033 0.000 0.804 490 L CB 1.141 43.208 42.059 0.013 0.000 1.200 490 L HN 0.476 nan 8.230 nan 0.000 0.436 491 I N 1.365 122.040 120.570 0.175 0.000 2.163 491 I HA -0.124 4.045 4.170 -0.001 0.000 0.243 491 I C 1.526 177.755 176.117 0.186 0.000 1.085 491 I CA 1.253 62.693 61.300 0.233 0.000 1.347 491 I CB -0.468 37.625 38.000 0.155 0.000 1.044 491 I HN 0.903 nan 8.210 nan 0.000 0.408 492 G N 1.653 110.531 108.800 0.129 0.000 2.598 492 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.244 492 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.244 492 G C 0.191 175.174 174.900 0.139 0.000 1.302 492 G CA 0.369 45.542 45.100 0.122 0.000 0.903 492 G HN 0.518 nan 8.290 nan 0.000 0.575 493 N N 0.360 119.159 118.700 0.166 0.000 2.171 493 N HA 0.439 5.178 4.740 -0.001 0.000 0.212 493 N C 1.674 177.334 175.510 0.250 0.000 1.184 493 N CA 1.280 54.439 53.050 0.181 0.000 0.888 493 N CB 0.522 39.109 38.487 0.167 0.000 1.038 493 N HN 2.451 nan 8.380 nan 0.000 0.517 494 G N -0.524 108.468 108.800 0.319 0.000 2.162 494 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.260 494 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.260 494 G C 0.069 175.362 174.900 0.654 0.000 0.976 494 G CA 0.998 46.333 45.100 0.391 0.000 0.655 494 G HN 0.509 nan 8.290 nan 0.000 0.533 495 Y N 0.937 121.456 120.300 0.364 0.000 3.034 495 Y HA 0.369 4.918 4.550 -0.001 0.000 0.139 495 Y C 1.576 177.393 175.900 -0.139 0.000 0.876 495 Y CA 1.177 59.368 58.100 0.151 0.000 1.866 495 Y CB -0.101 38.394 38.460 0.059 0.000 1.273 495 Y HN 0.076 nan 8.280 nan 0.000 0.317 496 D N 0.693 120.664 120.400 -0.716 0.000 2.369 496 D HA 0.160 4.800 4.640 -0.001 0.000 0.211 496 D C -0.517 175.546 176.300 -0.395 0.000 1.077 496 D CA 0.269 53.787 54.000 -0.804 0.000 0.842 496 D CB 0.411 40.631 40.800 -0.967 0.000 0.947 496 D HN 0.156 nan 8.370 nan 0.000 0.509 497 L N 0.458 121.579 121.223 -0.171 0.000 2.381 497 L HA 0.644 4.983 4.340 -0.001 0.000 0.274 497 L C 0.448 177.335 176.870 0.030 0.000 0.988 497 L CA 0.894 55.689 54.840 -0.075 0.000 0.824 497 L CB 1.499 43.546 42.059 -0.020 0.000 1.263 497 L HN 0.322 nan 8.230 nan 0.000 0.410 498 G N 2.731 111.530 108.800 -0.001 0.000 2.568 498 G HA2 0.396 4.356 3.960 -0.001 0.000 0.222 498 G HA3 0.396 4.356 3.960 -0.001 0.000 0.222 498 G C 0.305 175.280 174.900 0.124 0.000 1.321 498 G CA -0.275 44.849 45.100 0.041 0.000 0.893 498 G HN 2.362 nan 8.290 nan 0.000 0.569 499 G N -2.855 105.967 108.800 0.037 0.000 2.860 499 G HA2 0.244 4.204 3.960 -0.001 0.000 0.553 499 G HA3 0.244 4.204 3.960 -0.001 0.000 0.553 499 G C 0.056 174.765 174.900 -0.318 0.000 1.439 499 G CA 0.292 45.339 45.100 -0.089 0.000 0.879 499 G HN 2.022 nan 8.290 nan 0.000 0.545 500 V N 2.193 121.789 119.914 -0.529 0.000 2.479 500 V HA 0.242 4.362 4.120 -0.001 0.000 0.281 500 V C 1.646 177.701 176.094 -0.065 0.000 1.031 500 V CA 0.226 62.176 62.300 -0.584 0.000 1.038 500 V CB 1.250 32.239 31.823 -1.389 0.000 0.981 500 V HN 0.732 nan 8.190 nan 0.000 0.478 501 R N 4.137 124.557 120.500 -0.132 0.000 2.265 501 R HA 0.226 4.566 4.340 -0.001 0.000 0.194 501 R C 0.640 176.855 176.300 -0.142 0.000 0.931 501 R CA 0.239 56.261 56.100 -0.131 0.000 1.032 501 R CB 0.227 30.409 30.300 -0.196 0.000 0.980 501 R HN 0.887 nan 8.270 nan 0.000 0.497 502 R N -1.635 118.829 120.500 -0.060 0.000 2.829 502 R HA 0.239 4.579 4.340 -0.001 0.000 0.283 502 R C -1.621 174.610 176.300 -0.114 0.000 1.013 502 R CA -0.915 55.164 56.100 -0.035 0.000 0.848 502 R CB 0.162 30.369 30.300 -0.155 0.000 1.291 502 R HN -0.197 nan 8.270 nan 0.000 0.496 503 L N 2.300 123.413 121.223 -0.185 0.000 2.350 503 L HA 0.513 4.853 4.340 -0.001 0.000 0.275 503 L C -2.004 174.800 176.870 -0.110 0.000 1.099 503 L CA -1.713 52.982 54.840 -0.240 0.000 0.808 503 L CB 0.696 42.488 42.059 -0.445 0.000 1.149 503 L HN 0.573 nan 8.230 nan 0.000 0.442 504 P HA 0.057 nan 4.420 nan 0.000 0.274 504 P C -1.008 176.446 177.300 0.257 0.000 1.246 504 P CA -0.275 62.847 63.100 0.038 0.000 0.795 504 P CB 0.282 32.014 31.700 0.054 0.000 1.006 505 Y N 0.683 121.184 120.300 0.335 0.000 2.457 505 Y HA 0.166 4.716 4.550 -0.001 0.000 0.341 505 Y C -1.232 174.805 175.900 0.229 0.000 1.240 505 Y CA -1.703 56.559 58.100 0.270 0.000 1.437 505 Y CB -0.987 37.536 38.460 0.106 0.000 1.328 505 Y HN 0.307 nan 8.280 nan 0.000 0.588 506 P HA 0.193 nan 4.420 nan 0.000 0.278 506 P C 0.013 177.413 177.300 0.166 0.000 1.238 506 P CA -0.310 62.868 63.100 0.130 0.000 0.794 506 P CB 1.031 32.684 31.700 -0.078 0.000 0.955 507 R N 0.558 121.128 120.500 0.116 0.000 2.127 507 R HA -0.116 4.223 4.340 -0.001 0.000 0.238 507 R C 2.134 178.489 176.300 0.091 0.000 1.134 507 R CA 2.349 58.503 56.100 0.092 0.000 0.975 507 R CB -1.104 29.195 30.300 -0.002 0.000 0.865 507 R HN 0.662 nan 8.270 nan 0.000 0.447 508 T N -0.730 113.836 114.554 0.019 0.000 2.759 508 T HA -0.138 4.212 4.350 -0.001 0.000 0.269 508 T C 1.637 176.304 174.700 -0.054 0.000 1.042 508 T CA 1.014 63.098 62.100 -0.026 0.000 1.140 508 T CB -0.084 68.760 68.868 -0.040 0.000 0.864 508 T HN 0.132 nan 8.240 nan 0.000 0.455 509 E N 0.481 120.616 120.200 -0.109 0.000 2.107 509 E HA -0.014 4.335 4.350 -0.001 0.000 0.191 509 E C 1.945 178.481 176.600 -0.108 0.000 0.982 509 E CA 0.866 57.169 56.400 -0.160 0.000 0.809 509 E CB -0.417 29.073 29.700 -0.350 0.000 0.756 509 E HN 0.698 nan 8.360 nan 0.000 0.459 510 Y N 1.522 121.764 120.300 -0.097 0.000 2.224 510 Y HA -0.147 4.402 4.550 -0.001 0.000 0.289 510 Y C 2.266 178.143 175.900 -0.040 0.000 1.146 510 Y CA 1.370 59.435 58.100 -0.058 0.000 1.182 510 Y CB 0.007 38.447 38.460 -0.034 0.000 0.983 510 Y HN 0.122 nan 8.280 nan 0.000 0.524 511 E N -0.581 119.685 120.200 0.109 0.000 2.158 511 E HA -0.172 4.177 4.350 -0.001 0.000 0.191 511 E C 1.735 178.353 176.600 0.030 0.000 0.982 511 E CA 1.286 57.717 56.400 0.052 0.000 0.823 511 E CB -0.007 29.706 29.700 0.022 0.000 0.766 511 E HN 0.657 nan 8.360 nan 0.000 0.468 512 Q N -0.656 119.152 119.800 0.014 0.000 2.185 512 Q HA 0.142 4.482 4.340 -0.001 0.000 0.234 512 Q C 0.521 176.638 176.000 0.196 0.000 0.819 512 Q CA 0.056 55.898 55.803 0.065 0.000 0.961 512 Q CB 0.511 29.139 28.738 -0.184 0.000 1.140 512 Q HN -0.078 nan 8.270 nan 0.000 0.492 513 N N 0.122 118.878 118.700 0.092 0.000 2.598 513 N HA 0.203 4.943 4.740 -0.001 0.000 0.295 513 N C 0.595 176.086 175.510 -0.032 0.000 1.729 513 N CA 0.387 53.489 53.050 0.086 0.000 0.877 513 N CB 0.847 39.410 38.487 0.128 0.000 1.405 513 N HN 0.288 nan 8.380 nan 0.000 0.491 514 G N 0.154 108.934 108.800 -0.034 0.000 2.418 514 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 514 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 514 G C 1.172 176.020 174.900 -0.087 0.000 1.158 514 G CA 0.711 45.757 45.100 -0.089 0.000 0.771 514 G HN 0.450 nan 8.290 nan 0.000 0.545 515 E N 0.607 120.783 120.200 -0.039 0.000 2.047 515 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 515 E C 2.426 179.013 176.600 -0.023 0.000 0.987 515 E CA 0.792 57.184 56.400 -0.014 0.000 0.799 515 E CB -0.094 29.602 29.700 -0.006 0.000 0.752 515 E HN 0.270 nan 8.360 nan 0.000 0.449 516 N N 0.965 119.639 118.700 -0.042 0.000 2.166 516 N HA -0.142 4.598 4.740 -0.001 0.000 0.186 516 N C 1.929 177.299 175.510 -0.233 0.000 1.019 516 N CA 0.655 53.673 53.050 -0.054 0.000 0.856 516 N CB -0.203 38.318 38.487 0.057 0.000 0.993 516 N HN 0.081 nan 8.380 nan 0.000 0.426 517 L N 0.906 121.911 121.223 -0.364 0.000 2.017 517 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 517 L C 2.340 178.940 176.870 -0.449 0.000 1.073 517 L CA 1.793 56.221 54.840 -0.688 0.000 0.745 517 L CB -0.921 40.698 42.059 -0.733 0.000 0.894 517 L HN 0.216 nan 8.230 nan 0.000 0.432 518 H N -0.412 118.452 119.070 -0.343 0.000 2.352 518 H HA -0.167 4.389 4.556 -0.001 0.000 0.299 518 H C 2.030 177.244 175.328 -0.189 0.000 1.097 518 H CA 2.247 58.164 56.048 -0.218 0.000 1.311 518 H CB -0.108 29.568 29.762 -0.143 0.000 1.377 518 H HN 0.382 nan 8.280 nan 0.000 0.504 519 N N 0.311 118.852 118.700 -0.266 0.000 2.104 519 N HA -0.131 4.608 4.740 -0.001 0.000 0.190 519 N C 2.020 177.327 175.510 -0.338 0.000 1.024 519 N CA 1.412 54.280 53.050 -0.304 0.000 0.853 519 N CB -0.739 37.653 38.487 -0.158 0.000 1.008 519 N HN 0.557 nan 8.380 nan 0.000 0.424 520 A N 1.047 123.700 122.820 -0.279 0.000 1.898 520 A HA -0.031 4.288 4.320 -0.001 0.000 0.216 520 A C 2.353 179.870 177.584 -0.112 0.000 1.181 520 A CA 0.851 52.801 52.037 -0.145 0.000 0.620 520 A CB -0.623 18.242 19.000 -0.225 0.000 0.819 520 A HN 0.205 nan 8.150 nan 0.000 0.442 521 I N -0.843 119.635 120.570 -0.153 0.000 2.179 521 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 521 I C 2.854 178.885 176.117 -0.144 0.000 1.088 521 I CA 1.553 62.821 61.300 -0.054 0.000 1.357 521 I CB -0.249 37.735 38.000 -0.027 0.000 1.051 521 I HN 0.403 nan 8.210 nan 0.000 0.409 522 S N 0.115 115.635 115.700 -0.300 0.000 2.368 522 S HA -0.221 4.249 4.470 -0.001 0.000 0.224 522 S C 2.011 176.440 174.600 -0.285 0.000 1.029 522 S CA 1.535 59.550 58.200 -0.308 0.000 0.988 522 S CB -0.099 62.818 63.200 -0.472 0.000 0.838 522 S HN 0.440 nan 8.310 nan 0.000 0.462 523 Q N -1.447 118.094 119.800 -0.432 0.000 2.137 523 Q HA 0.009 4.349 4.340 -0.001 0.000 0.198 523 Q C 1.259 176.953 176.000 -0.510 0.000 0.960 523 Q CA 1.296 56.741 55.803 -0.598 0.000 0.847 523 Q CB -0.030 28.091 28.738 -1.029 0.000 0.915 523 Q HN 0.700 nan 8.270 nan 0.000 0.448 524 Y N -1.411 118.868 120.300 -0.035 0.000 2.444 524 Y HA 0.244 4.793 4.550 -0.001 0.000 0.252 524 Y C 1.150 177.047 175.900 -0.005 0.000 1.091 524 Y CA 0.062 58.157 58.100 -0.009 0.000 1.276 524 Y CB 0.679 39.147 38.460 0.012 0.000 1.170 524 Y HN -0.069 nan 8.280 nan 0.000 0.517 525 L N -0.777 120.502 121.223 0.092 0.000 3.014 525 L HA 0.420 4.759 4.340 -0.001 0.000 0.263 525 L C 1.203 178.072 176.870 -0.001 0.000 1.207 525 L CA 0.196 55.062 54.840 0.043 0.000 1.017 525 L CB 0.213 42.302 42.059 0.050 0.000 1.360 525 L HN 0.308 nan 8.230 nan 0.000 0.560 526 G N 0.538 109.328 108.800 -0.017 0.000 2.258 526 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.274 526 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.274 526 G C 1.056 175.936 174.900 -0.033 0.000 1.021 526 G CA 0.504 45.586 45.100 -0.031 0.000 0.798 526 G HN 0.725 nan 8.290 nan 0.000 0.507 527 G N -3.240 105.535 108.800 -0.042 0.000 2.184 527 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.264 527 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.264 527 G C 0.285 175.192 174.900 0.012 0.000 0.975 527 G CA 0.583 45.667 45.100 -0.027 0.000 0.642 527 G HN 1.752 nan 8.290 nan 0.000 0.536 528 V N 1.003 120.923 119.914 0.010 0.000 2.325 528 V HA 0.464 4.583 4.120 -0.001 0.000 0.280 528 V C -0.376 175.731 176.094 0.023 0.000 1.016 528 V CA -0.490 61.821 62.300 0.017 0.000 0.818 528 V CB 1.672 33.492 31.823 -0.006 0.000 1.019 528 V HN 0.278 nan 8.190 nan 0.000 0.434 529 D N 5.041 125.482 120.400 0.068 0.000 2.522 529 D HA 0.292 4.932 4.640 -0.001 0.000 0.218 529 D C 0.033 176.355 176.300 0.038 0.000 1.149 529 D CA 0.019 54.068 54.000 0.082 0.000 0.981 529 D CB 0.127 41.079 40.800 0.253 0.000 1.041 529 D HN 0.740 nan 8.370 nan 0.000 0.518 530 N N 0.022 118.706 118.700 -0.027 0.000 2.774 530 N HA 0.432 5.171 4.740 -0.001 0.000 0.264 530 N C 0.075 175.526 175.510 -0.099 0.000 1.415 530 N CA -0.676 52.343 53.050 -0.051 0.000 0.815 530 N CB 0.764 39.223 38.487 -0.045 0.000 1.514 530 N HN -0.087 nan 8.380 nan 0.000 0.523 531 A N -1.028 121.719 122.820 -0.122 0.000 2.206 531 A HA 0.398 4.717 4.320 -0.001 0.000 0.211 531 A C 1.601 179.071 177.584 -0.190 0.000 1.158 531 A CA 1.083 53.014 52.037 -0.177 0.000 0.761 531 A CB -1.078 17.784 19.000 -0.230 0.000 0.801 531 A HN 0.841 nan 8.150 nan 0.000 0.473 532 A N -0.908 121.822 122.820 -0.151 0.000 2.132 532 A HA 0.245 4.565 4.320 -0.001 0.000 0.213 532 A C 1.198 178.700 177.584 -0.137 0.000 1.154 532 A CA 0.717 52.668 52.037 -0.143 0.000 0.753 532 A CB -0.349 18.585 19.000 -0.109 0.000 0.826 532 A HN 0.291 nan 8.150 nan 0.000 0.469 533 T N 1.620 116.096 114.554 -0.129 0.000 2.907 533 T HA 0.318 4.667 4.350 -0.001 0.000 0.298 533 T C 0.027 174.625 174.700 -0.170 0.000 1.017 533 T CA 0.082 62.106 62.100 -0.127 0.000 1.118 533 T CB 0.763 69.571 68.868 -0.099 0.000 0.948 533 T HN 0.325 nan 8.240 nan 0.000 0.531 534 K N 1.580 121.871 120.400 -0.182 0.000 2.110 534 K HA 0.564 4.883 4.320 -0.001 0.000 0.263 534 K C 0.214 176.649 176.600 -0.274 0.000 0.975 534 K CA -0.887 55.245 56.287 -0.259 0.000 0.895 534 K CB 1.298 33.642 32.500 -0.260 0.000 1.060 534 K HN 0.474 nan 8.250 nan 0.000 0.448 535 V N -0.915 118.736 119.914 -0.439 0.000 3.170 535 V HA 0.189 4.308 4.120 -0.001 0.000 0.309 535 V C 1.066 176.906 176.094 -0.422 0.000 1.071 535 V CA -0.544 61.489 62.300 -0.446 0.000 1.063 535 V CB 0.804 32.221 31.823 -0.677 0.000 1.123 535 V HN 1.083 nan 8.190 nan 0.000 0.464 536 W N 2.015 123.055 121.300 -0.434 0.000 2.318 536 W HA -0.153 4.507 4.660 -0.001 0.000 0.313 536 W C 2.188 178.568 176.519 -0.232 0.000 1.221 536 W CA 2.126 59.304 57.345 -0.280 0.000 1.266 536 W CB -0.287 29.056 29.460 -0.195 0.000 1.150 536 W HN 0.821 nan 8.180 nan 0.000 0.496 537 W N 0.049 121.099 121.300 -0.417 0.000 2.699 537 W HA 0.031 4.691 4.660 -0.001 0.000 0.249 537 W C 0.192 176.464 176.519 -0.410 0.000 1.280 537 W CA 0.456 57.391 57.345 -0.684 0.000 1.345 537 W CB -1.141 27.976 29.460 -0.572 0.000 1.128 537 W HN -0.097 nan 8.180 nan 0.000 0.642 538 D N 2.418 122.636 120.400 -0.304 0.000 2.508 538 D HA 0.060 4.699 4.640 -0.001 0.000 0.224 538 D C 0.891 177.054 176.300 -0.229 0.000 1.171 538 D CA 0.295 54.174 54.000 -0.202 0.000 1.006 538 D CB 0.515 41.017 40.800 -0.496 0.000 1.073 538 D HN -0.117 nan 8.370 nan 0.000 0.513 539 K N 1.833 122.130 120.400 -0.173 0.000 2.367 539 K HA 0.111 4.430 4.320 -0.001 0.000 0.195 539 K C 1.489 177.924 176.600 -0.275 0.000 1.060 539 K CA -0.028 56.136 56.287 -0.205 0.000 1.022 539 K CB 0.730 33.134 32.500 -0.159 0.000 0.894 539 K HN 0.258 nan 8.250 nan 0.000 0.540 540 K N 1.484 121.641 120.400 -0.404 0.000 2.076 540 K HA 0.006 4.325 4.320 -0.001 0.000 0.204 540 K C 0.969 177.320 176.600 -0.415 0.000 1.051 540 K CA 0.463 56.445 56.287 -0.509 0.000 0.949 540 K CB 0.060 32.108 32.500 -0.754 0.000 0.726 540 K HN 0.097 nan 8.250 nan 0.000 0.443 541 S N 1.997 117.447 115.700 -0.416 0.000 2.569 541 S HA 0.003 4.473 4.470 -0.001 0.000 0.274 541 S C 0.003 174.427 174.600 -0.293 0.000 1.353 541 S CA -0.428 57.529 58.200 -0.404 0.000 1.023 541 S CB 0.603 63.553 63.200 -0.416 0.000 0.876 541 S HN 0.238 nan 8.310 nan 0.000 0.540 542 K N 0.000 120.244 120.400 -0.260 0.000 2.780 542 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 542 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 542 K CB 0.000 32.411 32.500 -0.148 0.000 1.064 542 K HN 0.000 nan 8.250 nan 0.000 0.543