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 2qfy_1_C DATA FIRST_RESID 1 DATA SEQUENCE AFSKIKVKQP VVELDGDEMT RIIWDKIKKK LILPYLDVDL KYYDLSVESR DATA SEQUENCE DATSDKITQD AAEAIKKYGV GIKCATITPD EARVKEFNLH KMWKSPNGTI DATA SEQUENCE RNILGGTVFR EPIVIPRIPR LVPRWEKPII IGRHAHGDQY KATDTLIPGP DATA SEQUENCE GSLELVYKPS DPTTAQPQTL KVYDYKGSGV AMAMYNTDES IEGFAHSSFK DATA SEQUENCE LAIDKKLNLF LSTKNTILKK YDGRFKDIFQ EVYEAQYKSK FEQLGIHYEH DATA SEQUENCE RLIDDMVAQM IKSKGGFIMA LKNYDGDVQS DIVAQGFGSL GLMTSILVTP DATA SEQUENCE DGKTFESEAA HGTVTRHYRK YQKGEETSTN SIASIFAWSR GLLKRGELDN DATA SEQUENCE TPALCKFANI LESATLNTVQ QDGIMTKDLA LACGNNERSA YVTTEEFLDA DATA SEQUENCE VEKRLQKEIK S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.143 52.037 0.177 0.000 0.836 1 A CB 0.000 19.160 19.000 0.267 0.000 0.831 2 F N 1.536 121.501 119.950 0.024 0.000 2.113 2 F HA 0.116 4.643 4.527 -0.000 0.000 0.297 2 F C 1.528 177.305 175.800 -0.038 0.000 1.103 2 F CA 1.766 59.757 58.000 -0.014 0.000 1.248 2 F CB -0.231 38.764 39.000 -0.008 0.000 0.999 2 F HN 0.197 nan 8.300 nan 0.000 0.475 3 S N 1.066 116.879 115.700 0.190 0.000 2.410 3 S HA 0.203 4.673 4.470 -0.000 0.000 0.304 3 S C -0.104 174.510 174.600 0.025 0.000 1.095 3 S CA -0.881 57.362 58.200 0.072 0.000 1.089 3 S CB 0.466 63.701 63.200 0.058 0.000 0.968 3 S HN 0.062 nan 8.310 nan 0.000 0.480 4 K N 2.456 122.840 120.400 -0.027 0.000 2.569 4 K HA 0.001 4.321 4.320 -0.000 0.000 0.280 4 K C -0.103 176.463 176.600 -0.057 0.000 0.984 4 K CA 0.517 56.763 56.287 -0.068 0.000 1.064 4 K CB 0.145 32.591 32.500 -0.090 0.000 0.866 4 K HN 0.560 nan 8.250 nan 0.000 0.492 5 I N 3.303 123.818 120.570 -0.092 0.000 2.471 5 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 5 I C 0.499 176.577 176.117 -0.065 0.000 1.079 5 I CA -0.269 60.987 61.300 -0.073 0.000 1.398 5 I CB 0.548 38.483 38.000 -0.110 0.000 1.403 5 I HN 0.360 nan 8.210 nan 0.000 0.530 6 K N 6.743 127.123 120.400 -0.033 0.000 2.316 6 K HA 0.267 4.587 4.320 -0.000 0.000 0.289 6 K C -1.027 175.567 176.600 -0.010 0.000 1.070 6 K CA -0.275 55.999 56.287 -0.021 0.000 0.928 6 K CB 0.717 33.211 32.500 -0.009 0.000 1.039 6 K HN 0.366 nan 8.250 nan 0.000 0.480 7 V N 7.021 126.930 119.914 -0.007 0.000 2.408 7 V HA 0.093 4.213 4.120 -0.000 0.000 0.267 7 V C 1.599 177.707 176.094 0.022 0.000 1.047 7 V CA -0.360 61.948 62.300 0.013 0.000 0.937 7 V CB 0.927 32.763 31.823 0.022 0.000 0.999 7 V HN 0.916 nan 8.190 nan 0.000 0.472 8 K N 3.596 124.013 120.400 0.030 0.000 1.991 8 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 8 K C 0.918 177.548 176.600 0.050 0.000 1.049 8 K CA 1.398 57.706 56.287 0.037 0.000 0.932 8 K CB 0.155 32.678 32.500 0.039 0.000 0.717 8 K HN 0.599 nan 8.250 nan 0.000 0.441 9 Q N 0.398 120.236 119.800 0.064 0.000 2.214 9 Q HA 0.321 4.661 4.340 -0.000 0.000 0.251 9 Q C -2.511 173.528 176.000 0.064 0.000 0.936 9 Q CA -2.464 53.392 55.803 0.089 0.000 0.894 9 Q CB 1.622 30.432 28.738 0.121 0.000 1.252 9 Q HN 0.053 nan 8.270 nan 0.000 0.448 10 P HA 0.056 nan 4.420 nan 0.000 0.269 10 P C -1.127 176.142 177.300 -0.053 0.000 1.209 10 P CA -0.112 62.932 63.100 -0.093 0.000 0.776 10 P CB 0.651 32.122 31.700 -0.381 0.000 0.876 11 V N 3.509 123.406 119.914 -0.027 0.000 2.459 11 V HA 0.219 4.339 4.120 -0.000 0.000 0.295 11 V C 0.047 176.156 176.094 0.025 0.000 1.029 11 V CA -0.709 61.612 62.300 0.035 0.000 0.874 11 V CB 2.089 33.966 31.823 0.090 0.000 0.985 11 V HN 0.207 nan 8.190 nan 0.000 0.438 12 V N 4.213 124.157 119.914 0.050 0.000 2.461 12 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 12 V C 0.213 176.355 176.094 0.081 0.000 1.047 12 V CA -0.297 62.058 62.300 0.091 0.000 0.955 12 V CB 1.263 33.145 31.823 0.099 0.000 0.988 12 V HN 0.925 nan 8.190 nan 0.000 0.471 13 E N 5.126 125.415 120.200 0.149 0.000 2.165 13 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 13 E C -1.451 175.184 176.600 0.058 0.000 0.889 13 E CA -0.649 55.839 56.400 0.146 0.000 0.756 13 E CB 1.386 31.291 29.700 0.340 0.000 1.131 13 E HN 0.630 nan 8.360 nan 0.000 0.411 14 L N 4.176 125.371 121.223 -0.047 0.000 2.295 14 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 14 L C 0.129 176.783 176.870 -0.359 0.000 1.018 14 L CA -0.911 53.813 54.840 -0.193 0.000 0.841 14 L CB 1.006 42.950 42.059 -0.192 0.000 1.218 14 L HN 0.479 nan 8.230 nan 0.000 0.424 15 D N 1.764 121.923 120.400 -0.402 0.000 2.344 15 D HA 0.466 5.106 4.640 -0.000 0.000 0.244 15 D C 0.265 176.322 176.300 -0.404 0.000 1.134 15 D CA 0.220 53.975 54.000 -0.408 0.000 0.930 15 D CB 2.098 42.822 40.800 -0.126 0.000 1.175 15 D HN 0.602 nan 8.370 nan 0.000 0.437 16 G N 0.880 109.426 108.800 -0.424 0.000 3.211 16 G HA2 0.332 4.292 3.960 -0.000 0.000 0.167 16 G HA3 0.332 4.292 3.960 -0.000 0.000 0.167 16 G C -0.788 173.996 174.900 -0.193 0.000 1.212 16 G CA -0.394 44.520 45.100 -0.311 0.000 0.928 16 G HN 0.479 nan 8.290 nan 0.000 0.607 17 D N -0.063 120.223 120.400 -0.191 0.000 2.299 17 D HA 0.367 5.007 4.640 -0.000 0.000 0.243 17 D C 0.261 176.393 176.300 -0.280 0.000 0.982 17 D CA -0.192 53.696 54.000 -0.187 0.000 0.924 17 D CB 2.215 42.926 40.800 -0.147 0.000 1.238 17 D HN 0.593 nan 8.370 nan 0.000 0.484 18 E N -0.293 119.614 120.200 -0.488 0.000 3.498 18 E HA -0.364 3.986 4.350 -0.000 0.000 0.395 18 E C 1.150 177.365 176.600 -0.642 0.000 1.577 18 E CA 1.195 56.945 56.400 -1.085 0.000 1.700 18 E CB -0.686 28.502 29.700 -0.852 0.000 1.647 18 E HN 0.350 nan 8.360 nan 0.000 0.442 19 M N 1.111 120.515 119.600 -0.328 0.000 2.108 19 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 19 M C 2.410 178.670 176.300 -0.066 0.000 1.066 19 M CA 2.878 58.138 55.300 -0.067 0.000 1.107 19 M CB -0.633 32.004 32.600 0.062 0.000 1.356 19 M HN 0.602 nan 8.290 nan 0.000 0.406 20 T N -2.335 112.177 114.554 -0.071 0.000 2.915 20 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 20 T C 2.005 176.747 174.700 0.070 0.000 1.071 20 T CA 1.383 63.491 62.100 0.014 0.000 1.132 20 T CB -0.560 68.291 68.868 -0.028 0.000 0.878 20 T HN 0.490 nan 8.240 nan 0.000 0.479 21 R N 0.803 121.285 120.500 -0.031 0.000 2.075 21 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 21 R C 2.403 178.784 176.300 0.134 0.000 1.126 21 R CA 1.237 57.356 56.100 0.031 0.000 0.963 21 R CB -0.426 29.840 30.300 -0.057 0.000 0.858 21 R HN 0.457 nan 8.270 nan 0.000 0.435 22 I N 0.543 121.125 120.570 0.019 0.000 2.179 22 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 22 I C 2.285 178.437 176.117 0.058 0.000 1.088 22 I CA 1.311 62.597 61.300 -0.023 0.000 1.357 22 I CB -0.203 37.614 38.000 -0.305 0.000 1.051 22 I HN 0.205 nan 8.210 nan 0.000 0.409 23 I N -0.272 120.350 120.570 0.087 0.000 2.226 23 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 23 I C 2.478 178.728 176.117 0.221 0.000 1.100 23 I CA 1.435 62.820 61.300 0.141 0.000 1.374 23 I CB -0.450 37.645 38.000 0.159 0.000 1.057 23 I HN 0.520 nan 8.210 nan 0.000 0.413 24 W N 2.179 123.542 121.300 0.105 0.000 2.338 24 W HA -0.302 4.358 4.660 -0.000 0.000 0.304 24 W C 2.100 178.710 176.519 0.151 0.000 1.212 24 W CA 2.354 59.816 57.345 0.196 0.000 1.264 24 W CB -0.288 29.304 29.460 0.220 0.000 1.142 24 W HN 0.239 nan 8.180 nan 0.000 0.512 25 D N -0.168 120.418 120.400 0.310 0.000 2.144 25 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 25 D C 2.120 178.434 176.300 0.023 0.000 0.978 25 D CA 1.696 55.796 54.000 0.167 0.000 0.833 25 D CB -0.045 40.862 40.800 0.179 0.000 0.961 25 D HN 0.050 nan 8.370 nan 0.000 0.470 26 K N -0.183 120.237 120.400 0.033 0.000 2.097 26 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 26 K C 2.218 178.763 176.600 -0.090 0.000 1.050 26 K CA 0.768 57.053 56.287 -0.005 0.000 0.938 26 K CB -0.001 32.522 32.500 0.039 0.000 0.718 26 K HN 0.254 nan 8.250 nan 0.000 0.442 27 I N 1.438 121.922 120.570 -0.145 0.000 2.179 27 I HA -0.319 3.851 4.170 -0.000 0.000 0.242 27 I C 2.628 178.444 176.117 -0.501 0.000 1.088 27 I CA 1.311 62.430 61.300 -0.302 0.000 1.357 27 I CB -0.224 37.547 38.000 -0.382 0.000 1.051 27 I HN 0.175 nan 8.210 nan 0.000 0.409 28 K N 1.382 121.412 120.400 -0.617 0.000 2.026 28 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 28 K C 2.101 178.491 176.600 -0.350 0.000 1.048 28 K CA 1.636 57.513 56.287 -0.684 0.000 0.929 28 K CB 0.023 32.231 32.500 -0.486 0.000 0.713 28 K HN 0.227 nan 8.250 nan 0.000 0.439 29 K N 0.073 120.350 120.400 -0.206 0.000 2.217 29 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 29 K C 1.954 178.491 176.600 -0.104 0.000 1.051 29 K CA 1.153 57.365 56.287 -0.126 0.000 0.952 29 K CB 0.186 32.644 32.500 -0.071 0.000 0.736 29 K HN 0.123 nan 8.250 nan 0.000 0.453 30 K N -0.039 120.302 120.400 -0.100 0.000 2.244 30 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 30 K C 1.694 178.305 176.600 0.018 0.000 1.052 30 K CA 0.441 56.699 56.287 -0.048 0.000 0.980 30 K CB 0.433 32.908 32.500 -0.041 0.000 0.838 30 K HN -0.005 nan 8.250 nan 0.000 0.481 31 L N 0.344 121.537 121.223 -0.051 0.000 2.609 31 L HA 0.153 4.493 4.340 -0.000 0.000 0.230 31 L C 1.539 178.459 176.870 0.083 0.000 1.087 31 L CA -0.020 54.825 54.840 0.008 0.000 0.874 31 L CB 0.165 42.139 42.059 -0.141 0.000 1.114 31 L HN 0.071 nan 8.230 nan 0.000 0.488 32 I N -0.373 120.136 120.570 -0.102 0.000 3.196 32 I HA -0.022 4.148 4.170 -0.000 0.000 0.248 32 I C 2.284 178.349 176.117 -0.087 0.000 1.105 32 I CA 0.796 62.024 61.300 -0.120 0.000 1.482 32 I CB -0.826 36.873 38.000 -0.503 0.000 1.400 32 I HN 0.089 nan 8.210 nan 0.000 0.464 33 L N 1.280 122.413 121.223 -0.149 0.000 2.079 33 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 33 L C -0.407 176.374 176.870 -0.148 0.000 1.081 33 L CA 1.655 56.418 54.840 -0.129 0.000 0.752 33 L CB -1.957 40.026 42.059 -0.126 0.000 0.896 33 L HN 0.186 nan 8.230 nan 0.000 0.433 34 P HA -0.137 nan 4.420 nan 0.000 0.223 34 P C 0.678 177.653 177.300 -0.541 0.000 1.151 34 P CA 1.377 64.253 63.100 -0.372 0.000 0.787 34 P CB 0.036 31.446 31.700 -0.482 0.000 0.788 35 Y N -2.063 118.095 120.300 -0.237 0.000 2.462 35 Y HA 0.282 4.832 4.550 -0.000 0.000 0.253 35 Y C 1.050 176.688 175.900 -0.437 0.000 1.095 35 Y CA -0.150 57.736 58.100 -0.357 0.000 1.283 35 Y CB 0.231 38.377 38.460 -0.525 0.000 1.138 35 Y HN -0.221 nan 8.280 nan 0.000 0.522 36 L N 0.462 121.545 121.223 -0.233 0.000 2.362 36 L HA 0.369 4.709 4.340 -0.000 0.000 0.271 36 L C -0.991 175.807 176.870 -0.121 0.000 1.002 36 L CA -0.939 53.775 54.840 -0.211 0.000 0.818 36 L CB 1.770 43.700 42.059 -0.217 0.000 1.298 36 L HN -0.143 nan 8.230 nan 0.000 0.420 37 D N 2.818 123.165 120.400 -0.088 0.000 2.500 37 D HA 0.360 5.000 4.640 -0.000 0.000 0.219 37 D C -0.887 175.394 176.300 -0.032 0.000 1.137 37 D CA -0.193 53.773 54.000 -0.056 0.000 0.946 37 D CB 0.704 41.477 40.800 -0.045 0.000 1.022 37 D HN 0.134 nan 8.370 nan 0.000 0.518 38 V N 2.009 121.912 119.914 -0.019 0.000 2.581 38 V HA 0.357 4.477 4.120 -0.000 0.000 0.303 38 V C 0.314 176.420 176.094 0.020 0.000 1.041 38 V CA -1.099 61.210 62.300 0.014 0.000 0.907 38 V CB 1.875 33.731 31.823 0.055 0.000 0.994 38 V HN 0.307 nan 8.190 nan 0.000 0.442 39 D N 3.900 124.310 120.400 0.016 0.000 2.428 39 D HA 0.333 4.973 4.640 -0.000 0.000 0.221 39 D C -0.557 175.748 176.300 0.009 0.000 1.123 39 D CA -0.113 53.888 54.000 -0.000 0.000 0.869 39 D CB 0.839 41.625 40.800 -0.023 0.000 1.032 39 D HN 0.480 nan 8.370 nan 0.000 0.506 40 L N 4.553 125.807 121.223 0.051 0.000 2.261 40 L HA 0.241 4.581 4.340 -0.000 0.000 0.289 40 L C 0.709 177.630 176.870 0.086 0.000 1.059 40 L CA -0.719 54.186 54.840 0.109 0.000 0.816 40 L CB 0.816 43.002 42.059 0.211 0.000 1.191 40 L HN -0.021 nan 8.230 nan 0.000 0.431 41 K N 4.223 124.647 120.400 0.041 0.000 2.262 41 K HA 0.127 4.447 4.320 -0.000 0.000 0.288 41 K C -0.714 175.979 176.600 0.155 0.000 1.090 41 K CA -0.221 56.089 56.287 0.039 0.000 0.918 41 K CB 0.333 32.831 32.500 -0.003 0.000 1.139 41 K HN 0.310 nan 8.250 nan 0.000 0.462 42 Y N 2.983 123.236 120.300 -0.078 0.000 2.336 42 Y HA 0.151 4.701 4.550 -0.000 0.000 0.335 42 Y C -1.002 174.719 175.900 -0.297 0.000 1.046 42 Y CA -0.387 57.683 58.100 -0.050 0.000 1.198 42 Y CB 0.547 38.999 38.460 -0.014 0.000 1.182 42 Y HN 0.395 nan 8.280 nan 0.000 0.502 43 Y N 4.632 124.640 120.300 -0.486 0.000 2.332 43 Y HA 0.188 4.738 4.550 -0.000 0.000 0.326 43 Y C -0.475 175.051 175.900 -0.624 0.000 0.978 43 Y CA -1.356 56.514 58.100 -0.383 0.000 1.205 43 Y CB 1.061 39.399 38.460 -0.204 0.000 1.131 43 Y HN 0.552 nan 8.280 nan 0.000 0.462 44 D N 4.539 124.709 120.400 -0.384 0.000 2.336 44 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 44 D C -0.024 176.190 176.300 -0.144 0.000 1.213 44 D CA 0.251 54.094 54.000 -0.263 0.000 0.870 44 D CB 0.847 41.654 40.800 0.012 0.000 1.076 44 D HN 0.651 nan 8.370 nan 0.000 0.483 45 L N 3.288 124.407 121.223 -0.173 0.000 2.984 45 L HA 0.104 4.444 4.340 -0.000 0.000 0.246 45 L C 0.995 177.790 176.870 -0.126 0.000 1.268 45 L CA -0.405 54.347 54.840 -0.146 0.000 1.054 45 L CB -0.276 41.683 42.059 -0.166 0.000 1.393 45 L HN 0.251 nan 8.230 nan 0.000 0.532 46 S N -1.373 114.273 115.700 -0.090 0.000 2.589 46 S HA 0.157 4.627 4.470 -0.000 0.000 0.265 46 S C 1.461 176.039 174.600 -0.036 0.000 1.342 46 S CA -0.757 57.410 58.200 -0.055 0.000 1.005 46 S CB 1.843 65.038 63.200 -0.008 0.000 0.909 46 S HN -0.011 nan 8.310 nan 0.000 0.555 47 V N 1.192 121.110 119.914 0.006 0.000 2.287 47 V HA -0.146 3.974 4.120 -0.000 0.000 0.248 47 V C 2.917 179.048 176.094 0.063 0.000 1.053 47 V CA 2.166 64.491 62.300 0.042 0.000 1.027 47 V CB -1.028 30.848 31.823 0.089 0.000 0.646 47 V HN 0.913 nan 8.190 nan 0.000 0.447 48 E N -0.080 120.181 120.200 0.102 0.000 2.077 48 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 48 E C 2.551 179.151 176.600 -0.001 0.000 0.989 48 E CA 1.663 58.111 56.400 0.080 0.000 0.800 48 E CB -0.269 29.484 29.700 0.088 0.000 0.746 48 E HN 0.557 nan 8.360 nan 0.000 0.452 49 S N 0.061 115.748 115.700 -0.021 0.000 2.355 49 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 49 S C 1.998 176.516 174.600 -0.137 0.000 1.031 49 S CA 1.005 59.171 58.200 -0.056 0.000 0.993 49 S CB 0.016 63.192 63.200 -0.040 0.000 0.859 49 S HN 0.184 nan 8.310 nan 0.000 0.453 50 R N 0.349 120.738 120.500 -0.186 0.000 2.081 50 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 50 R C 2.165 178.120 176.300 -0.575 0.000 1.131 50 R CA 1.725 57.607 56.100 -0.363 0.000 0.960 50 R CB -0.523 29.566 30.300 -0.352 0.000 0.856 50 R HN 0.500 nan 8.270 nan 0.000 0.436 51 D N 0.215 120.397 120.400 -0.363 0.000 2.097 51 D HA -0.134 4.506 4.640 -0.000 0.000 0.195 51 D C 1.778 177.930 176.300 -0.247 0.000 0.989 51 D CA 1.616 55.488 54.000 -0.213 0.000 0.827 51 D CB -0.037 40.818 40.800 0.092 0.000 0.966 51 D HN 0.232 nan 8.370 nan 0.000 0.456 52 A N -0.578 122.137 122.820 -0.175 0.000 1.940 52 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 52 A C 2.216 179.720 177.584 -0.134 0.000 1.176 52 A CA 2.452 54.411 52.037 -0.129 0.000 0.631 52 A CB -1.014 17.947 19.000 -0.065 0.000 0.814 52 A HN 0.460 nan 8.150 nan 0.000 0.446 53 T N -4.644 109.795 114.554 -0.192 0.000 3.122 53 T HA 0.301 4.651 4.350 -0.000 0.000 0.250 53 T C 0.523 175.068 174.700 -0.259 0.000 1.067 53 T CA 0.750 62.747 62.100 -0.172 0.000 0.966 53 T CB -0.275 68.505 68.868 -0.145 0.000 1.002 53 T HN 0.566 nan 8.240 nan 0.000 0.542 54 S N 1.698 117.149 115.700 -0.415 0.000 3.682 54 S HA -0.177 4.293 4.470 -0.000 0.000 0.354 54 S C 0.515 174.584 174.600 -0.884 0.000 1.034 54 S CA 0.868 58.694 58.200 -0.622 0.000 1.084 54 S CB -2.078 61.084 63.200 -0.064 0.000 0.903 54 S HN 0.888 nan 8.310 nan 0.000 0.470 55 D N -1.044 118.767 120.400 -0.982 0.000 3.046 55 D HA -0.187 4.453 4.640 -0.000 0.000 0.210 55 D C 1.093 177.218 176.300 -0.292 0.000 1.124 55 D CA 1.714 55.334 54.000 -0.633 0.000 0.986 55 D CB -0.343 40.111 40.800 -0.577 0.000 1.118 55 D HN 0.417 nan 8.370 nan 0.000 0.416 56 K N 0.239 120.502 120.400 -0.230 0.000 2.097 56 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 56 K C 2.099 178.650 176.600 -0.082 0.000 1.050 56 K CA 0.993 57.213 56.287 -0.112 0.000 0.938 56 K CB -0.429 32.026 32.500 -0.074 0.000 0.718 56 K HN 0.477 nan 8.250 nan 0.000 0.442 57 I N 1.323 121.838 120.570 -0.092 0.000 2.264 57 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 57 I C 1.698 177.784 176.117 -0.050 0.000 1.111 57 I CA 1.706 62.992 61.300 -0.023 0.000 1.382 57 I CB -0.469 37.512 38.000 -0.033 0.000 1.060 57 I HN 0.128 nan 8.210 nan 0.000 0.418 58 T N -0.084 114.404 114.554 -0.110 0.000 2.746 58 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 58 T C 1.783 176.410 174.700 -0.122 0.000 1.039 58 T CA 1.822 63.849 62.100 -0.121 0.000 1.142 58 T CB -0.324 68.474 68.868 -0.117 0.000 0.866 58 T HN 0.553 nan 8.240 nan 0.000 0.444 59 Q N 0.637 120.380 119.800 -0.095 0.000 2.079 59 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 59 Q C 1.719 177.657 176.000 -0.104 0.000 0.974 59 Q CA 1.539 57.294 55.803 -0.080 0.000 0.840 59 Q CB -0.086 28.623 28.738 -0.047 0.000 0.898 59 Q HN 0.373 nan 8.270 nan 0.000 0.430 60 D N 0.352 120.698 120.400 -0.091 0.000 2.104 60 D HA -0.161 4.479 4.640 -0.000 0.000 0.194 60 D C 1.770 177.837 176.300 -0.389 0.000 0.994 60 D CA 1.477 55.423 54.000 -0.090 0.000 0.830 60 D CB -0.311 40.551 40.800 0.105 0.000 0.959 60 D HN 0.434 nan 8.370 nan 0.000 0.452 61 A N 1.134 123.604 122.820 -0.583 0.000 1.908 61 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 61 A C 2.342 179.639 177.584 -0.479 0.000 1.181 61 A CA 2.417 53.891 52.037 -0.938 0.000 0.627 61 A CB -0.767 17.909 19.000 -0.539 0.000 0.818 61 A HN 0.245 nan 8.150 nan 0.000 0.445 62 A N -0.107 122.550 122.820 -0.273 0.000 1.908 62 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 62 A C 1.907 179.410 177.584 -0.134 0.000 1.181 62 A CA 1.686 53.626 52.037 -0.162 0.000 0.627 62 A CB -0.565 18.370 19.000 -0.109 0.000 0.818 62 A HN 0.657 nan 8.150 nan 0.000 0.445 63 E N -0.305 119.814 120.200 -0.136 0.000 2.204 63 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 63 E C 2.235 178.789 176.600 -0.077 0.000 0.989 63 E CA 0.716 57.063 56.400 -0.088 0.000 0.824 63 E CB -0.247 29.416 29.700 -0.062 0.000 0.756 63 E HN 0.637 nan 8.360 nan 0.000 0.477 64 A N 1.378 124.124 122.820 -0.123 0.000 1.898 64 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 64 A C 2.172 179.822 177.584 0.110 0.000 1.181 64 A CA 0.868 52.923 52.037 0.029 0.000 0.620 64 A CB -0.494 18.433 19.000 -0.121 0.000 0.819 64 A HN 0.110 nan 8.150 nan 0.000 0.442 65 I N -0.472 120.093 120.570 -0.008 0.000 2.163 65 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 65 I C 2.558 178.697 176.117 0.036 0.000 1.085 65 I CA 1.895 63.217 61.300 0.037 0.000 1.347 65 I CB -0.235 37.753 38.000 -0.019 0.000 1.044 65 I HN 0.352 nan 8.210 nan 0.000 0.408 66 K N 1.267 121.656 120.400 -0.018 0.000 2.148 66 K HA -0.230 4.090 4.320 -0.000 0.000 0.204 66 K C 2.215 178.781 176.600 -0.056 0.000 1.050 66 K CA 1.337 57.602 56.287 -0.037 0.000 0.942 66 K CB 0.026 32.495 32.500 -0.052 0.000 0.724 66 K HN 0.166 nan 8.250 nan 0.000 0.446 67 K N -0.434 119.909 120.400 -0.096 0.000 2.031 67 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 67 K C 1.524 177.931 176.600 -0.321 0.000 1.049 67 K CA 1.454 57.588 56.287 -0.256 0.000 0.939 67 K CB -0.049 32.205 32.500 -0.410 0.000 0.717 67 K HN 0.183 nan 8.250 nan 0.000 0.438 68 Y N -1.219 119.101 120.300 0.035 0.000 2.503 68 Y HA 0.164 4.714 4.550 -0.000 0.000 0.278 68 Y C 1.697 177.635 175.900 0.063 0.000 1.111 68 Y CA 0.488 58.619 58.100 0.053 0.000 1.270 68 Y CB 1.041 39.542 38.460 0.068 0.000 1.063 68 Y HN 0.439 nan 8.280 nan 0.000 0.548 69 G N -0.350 108.557 108.800 0.179 0.000 2.397 69 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.211 69 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.211 69 G C -0.276 174.752 174.900 0.213 0.000 1.077 69 G CA -0.034 45.165 45.100 0.165 0.000 0.649 69 G HN 0.057 nan 8.290 nan 0.000 0.511 70 V N 1.232 121.270 119.914 0.207 0.000 2.588 70 V HA 0.819 4.939 4.120 -0.000 0.000 0.304 70 V C 0.500 176.666 176.094 0.120 0.000 1.042 70 V CA -0.002 62.411 62.300 0.188 0.000 0.877 70 V CB 1.567 33.483 31.823 0.155 0.000 0.996 70 V HN 1.203 nan 8.190 nan 0.000 0.425 71 G N 3.765 112.619 108.800 0.090 0.000 2.542 71 G HA2 0.811 4.771 3.960 -0.000 0.000 0.311 71 G HA3 0.811 4.771 3.960 -0.000 0.000 0.311 71 G C -1.301 173.592 174.900 -0.012 0.000 1.298 71 G CA -0.578 44.540 45.100 0.029 0.000 0.973 71 G HN 0.598 nan 8.290 nan 0.000 0.487 72 I N 1.258 121.784 120.570 -0.074 0.000 2.439 72 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 72 I C -0.263 175.819 176.117 -0.059 0.000 1.021 72 I CA -0.716 60.503 61.300 -0.136 0.000 1.091 72 I CB 2.252 39.972 38.000 -0.467 0.000 1.242 72 I HN 0.302 nan 8.210 nan 0.000 0.439 73 K N 5.871 126.231 120.400 -0.066 0.000 2.292 73 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 73 K C -0.905 175.382 176.600 -0.521 0.000 0.940 73 K CA -0.455 55.681 56.287 -0.251 0.000 0.811 73 K CB 2.132 34.521 32.500 -0.186 0.000 1.120 73 K HN 0.743 nan 8.250 nan 0.000 0.428 74 C N 3.393 122.009 119.300 -1.140 0.000 2.534 74 C HA 0.625 5.085 4.460 -0.000 0.000 0.385 74 C C 0.617 175.282 174.990 -0.541 0.000 1.264 74 C CA -0.455 57.767 59.018 -1.326 0.000 2.342 74 C CB -0.177 26.441 27.740 -1.869 0.000 2.564 74 C HN 0.908 nan 8.230 nan 0.000 0.603 75 A N 4.183 126.818 122.820 -0.309 0.000 2.511 75 A HA 0.512 4.832 4.320 -0.000 0.000 0.242 75 A C 0.613 178.071 177.584 -0.211 0.000 1.069 75 A CA 0.689 52.611 52.037 -0.192 0.000 0.763 75 A CB -0.074 18.854 19.000 -0.120 0.000 1.001 75 A HN 1.188 nan 8.150 nan 0.000 0.498 76 T N -0.113 114.340 114.554 -0.169 0.000 2.940 76 T HA 0.717 5.067 4.350 -0.000 0.000 0.288 76 T C -0.186 174.445 174.700 -0.115 0.000 1.045 76 T CA -0.664 61.346 62.100 -0.150 0.000 1.018 76 T CB 1.008 69.792 68.868 -0.140 0.000 1.151 76 T HN 0.410 nan 8.240 nan 0.000 0.529 77 I N 1.364 121.872 120.570 -0.103 0.000 2.359 77 I HA 0.296 4.466 4.170 -0.000 0.000 0.294 77 I C 0.064 176.139 176.117 -0.069 0.000 0.987 77 I CA -0.689 60.554 61.300 -0.094 0.000 1.225 77 I CB 1.784 39.715 38.000 -0.114 0.000 1.366 77 I HN 0.681 nan 8.210 nan 0.000 0.466 78 T N 7.718 122.238 114.554 -0.057 0.000 2.738 78 T HA 0.257 4.607 4.350 -0.000 0.000 0.298 78 T C -2.220 172.453 174.700 -0.044 0.000 0.962 78 T CA -1.105 60.978 62.100 -0.027 0.000 0.972 78 T CB 0.524 69.382 68.868 -0.016 0.000 0.928 78 T HN 0.398 nan 8.240 nan 0.000 0.474 79 P HA 0.086 nan 4.420 nan 0.000 0.264 79 P C -0.587 176.673 177.300 -0.067 0.000 1.193 79 P CA -0.048 63.012 63.100 -0.067 0.000 0.763 79 P CB 0.778 32.474 31.700 -0.005 0.000 0.810 80 D N 2.215 122.562 120.400 -0.088 0.000 2.621 80 D HA 0.108 4.748 4.640 -0.000 0.000 0.255 80 D C 0.729 176.988 176.300 -0.068 0.000 1.122 80 D CA -0.523 53.436 54.000 -0.069 0.000 1.096 80 D CB 0.775 41.539 40.800 -0.059 0.000 1.282 80 D HN 0.031 nan 8.370 nan 0.000 0.619 81 E N 0.307 120.475 120.200 -0.053 0.000 2.086 81 E HA -0.162 4.188 4.350 -0.000 0.000 0.200 81 E C 1.903 178.485 176.600 -0.029 0.000 1.012 81 E CA 2.399 58.774 56.400 -0.041 0.000 0.812 81 E CB -0.738 28.943 29.700 -0.032 0.000 0.743 81 E HN 0.565 nan 8.360 nan 0.000 0.453 82 A N 1.134 123.936 122.820 -0.029 0.000 1.877 82 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 82 A C 2.042 179.611 177.584 -0.024 0.000 1.186 82 A CA 1.437 53.467 52.037 -0.011 0.000 0.620 82 A CB -0.264 18.730 19.000 -0.009 0.000 0.822 82 A HN 0.012 nan 8.150 nan 0.000 0.443 83 R N -0.278 120.156 120.500 -0.109 0.000 2.070 83 R HA -0.099 4.241 4.340 -0.000 0.000 0.233 83 R C 2.133 178.345 176.300 -0.146 0.000 1.137 83 R CA 1.529 57.461 56.100 -0.281 0.000 0.945 83 R CB -1.530 28.555 30.300 -0.358 0.000 0.845 83 R HN 0.417 nan 8.270 nan 0.000 0.430 84 V N 1.577 121.452 119.914 -0.064 0.000 2.332 84 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 84 V C 2.482 178.624 176.094 0.079 0.000 1.055 84 V CA 1.815 64.121 62.300 0.010 0.000 1.038 84 V CB -0.448 31.352 31.823 -0.037 0.000 0.651 84 V HN 0.317 nan 8.190 nan 0.000 0.450 85 K N -0.511 119.928 120.400 0.065 0.000 2.228 85 K HA -0.110 4.209 4.320 -0.000 0.000 0.202 85 K C 2.088 178.772 176.600 0.139 0.000 1.051 85 K CA 0.996 57.333 56.287 0.082 0.000 0.960 85 K CB 0.097 32.626 32.500 0.048 0.000 0.743 85 K HN 0.530 nan 8.250 nan 0.000 0.458 86 E N -1.047 119.282 120.200 0.216 0.000 2.474 86 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 86 E C 0.217 177.104 176.600 0.478 0.000 1.041 86 E CA 0.301 56.889 56.400 0.312 0.000 0.874 86 E CB 0.368 30.280 29.700 0.352 0.000 0.914 86 E HN 0.151 nan 8.360 nan 0.000 0.498 87 F N 0.291 120.278 119.950 0.061 0.000 2.706 87 F HA 0.299 4.826 4.527 -0.000 0.000 0.313 87 F C 0.402 176.256 175.800 0.089 0.000 1.096 87 F CA -0.466 57.579 58.000 0.075 0.000 1.219 87 F CB 0.380 39.428 39.000 0.081 0.000 1.051 87 F HN -0.120 nan 8.300 nan 0.000 0.568 88 N N 1.639 120.493 118.700 0.256 0.000 2.735 88 N HA -0.193 4.547 4.740 -0.000 0.000 0.248 88 N C -0.300 175.364 175.510 0.257 0.000 1.083 88 N CA 0.404 53.572 53.050 0.196 0.000 0.703 88 N CB -1.309 37.272 38.487 0.156 0.000 1.005 88 N HN 0.254 nan 8.380 nan 0.000 0.550 89 L N 0.316 121.687 121.223 0.246 0.000 2.467 89 L HA 0.025 4.365 4.340 -0.000 0.000 0.270 89 L C 2.078 179.113 176.870 0.275 0.000 1.205 89 L CA -0.096 54.906 54.840 0.270 0.000 0.828 89 L CB 0.271 42.443 42.059 0.188 0.000 1.101 89 L HN 0.267 nan 8.230 nan 0.000 0.479 90 H N 0.781 119.918 119.070 0.111 0.000 2.529 90 H HA 0.079 4.635 4.556 -0.000 0.000 0.277 90 H C 0.446 175.636 175.328 -0.231 0.000 0.999 90 H CA 0.449 56.505 56.048 0.013 0.000 1.256 90 H CB 0.471 30.324 29.762 0.152 0.000 1.402 90 H HN 0.406 nan 8.280 nan 0.000 0.566 91 K N 0.326 120.476 120.400 -0.416 0.000 2.607 91 K HA 0.142 4.462 4.320 -0.000 0.000 0.287 91 K C -1.465 174.639 176.600 -0.826 0.000 0.996 91 K CA -0.711 55.132 56.287 -0.740 0.000 0.876 91 K CB 1.958 33.751 32.500 -1.178 0.000 1.496 91 K HN -0.032 nan 8.250 nan 0.000 0.415 92 M N 3.620 122.905 119.600 -0.525 0.000 3.213 92 M HA 0.204 4.684 4.480 -0.000 0.000 0.275 92 M C -1.219 174.918 176.300 -0.272 0.000 1.424 92 M CA -0.512 54.600 55.300 -0.313 0.000 1.561 92 M CB -0.166 32.328 32.600 -0.176 0.000 1.109 92 M HN 0.369 nan 8.290 nan 0.000 0.552 93 W N 3.899 125.189 121.300 -0.016 0.000 2.377 93 W HA -0.045 4.615 4.660 -0.000 0.000 0.341 93 W C 0.570 177.073 176.519 -0.027 0.000 1.240 93 W CA -0.218 57.116 57.345 -0.020 0.000 1.311 93 W CB 0.167 29.611 29.460 -0.026 0.000 1.175 93 W HN 0.395 nan 8.180 nan 0.000 0.571 94 K N 2.020 122.562 120.400 0.238 0.000 2.258 94 K HA 0.108 4.428 4.320 -0.000 0.000 0.264 94 K C 0.567 177.227 176.600 0.100 0.000 1.007 94 K CA -0.567 55.793 56.287 0.121 0.000 0.941 94 K CB 0.681 33.242 32.500 0.101 0.000 0.966 94 K HN 0.406 nan 8.250 nan 0.000 0.480 95 S N 2.728 118.463 115.700 0.059 0.000 2.626 95 S HA -0.006 4.464 4.470 -0.000 0.000 0.303 95 S C -1.235 173.377 174.600 0.020 0.000 1.256 95 S CA -1.194 57.027 58.200 0.035 0.000 1.069 95 S CB 0.366 63.589 63.200 0.039 0.000 0.807 95 S HN 0.419 nan 8.310 nan 0.000 0.500 96 P HA -0.094 nan 4.420 nan 0.000 0.219 96 P C 0.874 178.147 177.300 -0.044 0.000 1.150 96 P CA 0.973 64.051 63.100 -0.037 0.000 0.814 96 P CB -0.009 31.650 31.700 -0.069 0.000 0.787 97 N N 0.353 119.028 118.700 -0.042 0.000 2.166 97 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 97 N C 2.178 177.665 175.510 -0.038 0.000 1.019 97 N CA 1.671 54.692 53.050 -0.049 0.000 0.856 97 N CB -1.078 37.380 38.487 -0.049 0.000 0.993 97 N HN 0.226 nan 8.380 nan 0.000 0.426 98 G N 0.467 109.263 108.800 -0.006 0.000 2.402 98 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 98 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 98 G C 1.606 176.508 174.900 0.004 0.000 1.162 98 G CA 1.271 46.379 45.100 0.014 0.000 0.777 98 G HN 0.256 nan 8.290 nan 0.000 0.539 99 T N 1.410 115.966 114.554 0.003 0.000 2.708 99 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 99 T C 2.396 177.086 174.700 -0.017 0.000 1.037 99 T CA 1.021 63.121 62.100 0.001 0.000 1.146 99 T CB -0.153 68.712 68.868 -0.005 0.000 0.865 99 T HN 0.245 nan 8.240 nan 0.000 0.435 100 I N 0.673 121.220 120.570 -0.038 0.000 2.179 100 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 100 I C 2.807 178.899 176.117 -0.041 0.000 1.088 100 I CA 1.373 62.642 61.300 -0.052 0.000 1.357 100 I CB -0.327 37.631 38.000 -0.070 0.000 1.051 100 I HN 0.113 nan 8.210 nan 0.000 0.409 101 R N 0.532 121.006 120.500 -0.044 0.000 2.081 101 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 101 R C 2.237 178.533 176.300 -0.007 0.000 1.131 101 R CA 1.583 57.655 56.100 -0.047 0.000 0.960 101 R CB -0.556 29.691 30.300 -0.089 0.000 0.856 101 R HN 0.461 nan 8.270 nan 0.000 0.436 102 N N 1.019 119.727 118.700 0.012 0.000 2.166 102 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 102 N C 1.715 177.273 175.510 0.080 0.000 1.019 102 N CA 1.160 54.256 53.050 0.077 0.000 0.856 102 N CB 0.101 38.624 38.487 0.060 0.000 0.993 102 N HN 0.195 nan 8.380 nan 0.000 0.426 103 I N 0.796 121.383 120.570 0.029 0.000 2.286 103 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 103 I C 2.102 178.216 176.117 -0.005 0.000 1.104 103 I CA 0.741 62.048 61.300 0.011 0.000 1.397 103 I CB -0.069 37.922 38.000 -0.014 0.000 1.072 103 I HN 0.125 nan 8.210 nan 0.000 0.417 104 L N -0.039 121.173 121.223 -0.018 0.000 2.162 104 L HA 0.199 4.539 4.340 -0.000 0.000 0.205 104 L C 1.372 178.223 176.870 -0.031 0.000 1.086 104 L CA 0.549 55.369 54.840 -0.033 0.000 0.778 104 L CB -0.933 41.099 42.059 -0.044 0.000 0.928 104 L HN 0.459 nan 8.230 nan 0.000 0.446 105 G N -0.538 108.255 108.800 -0.013 0.000 2.698 105 G HA2 0.123 4.083 3.960 -0.000 0.000 0.233 105 G HA3 0.123 4.083 3.960 -0.000 0.000 0.233 105 G C 0.270 175.161 174.900 -0.015 0.000 1.352 105 G CA -0.303 44.791 45.100 -0.011 0.000 0.879 105 G HN 0.890 nan 8.290 nan 0.000 0.567 106 G N -3.006 105.805 108.800 0.019 0.000 2.482 106 G HA2 0.481 4.441 3.960 -0.000 0.000 0.214 106 G HA3 0.481 4.441 3.960 -0.000 0.000 0.214 106 G C -0.130 174.783 174.900 0.023 0.000 1.271 106 G CA 0.562 45.677 45.100 0.026 0.000 0.944 106 G HN 2.372 nan 8.290 nan 0.000 0.568 107 T N -0.352 114.171 114.554 -0.052 0.000 2.893 107 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 107 T C -0.481 174.015 174.700 -0.340 0.000 1.027 107 T CA -0.269 61.700 62.100 -0.219 0.000 0.988 107 T CB 2.226 70.917 68.868 -0.294 0.000 1.043 107 T HN 1.101 nan 8.240 nan 0.000 0.461 108 V N 3.439 123.129 119.914 -0.372 0.000 2.328 108 V HA 0.433 4.553 4.120 -0.000 0.000 0.278 108 V C -0.932 174.974 176.094 -0.313 0.000 1.021 108 V CA -0.718 61.431 62.300 -0.252 0.000 0.838 108 V CB 0.071 31.799 31.823 -0.157 0.000 0.999 108 V HN 0.746 nan 8.190 nan 0.000 0.447 109 F N 4.791 124.779 119.950 0.064 0.000 2.411 109 F HA 0.565 5.092 4.527 -0.000 0.000 0.355 109 F C 0.921 176.737 175.800 0.027 0.000 1.117 109 F CA -0.435 57.599 58.000 0.057 0.000 1.139 109 F CB 0.873 39.915 39.000 0.069 0.000 1.120 109 F HN 0.280 nan 8.300 nan 0.000 0.493 110 R N 2.843 123.442 120.500 0.165 0.000 2.437 110 R HA 0.472 4.811 4.340 -0.000 0.000 0.310 110 R C -0.858 175.463 176.300 0.034 0.000 0.955 110 R CA -0.790 55.355 56.100 0.075 0.000 0.851 110 R CB 2.504 32.821 30.300 0.029 0.000 1.161 110 R HN 0.673 nan 8.270 nan 0.000 0.446 111 E N 4.283 124.474 120.200 -0.016 0.000 2.292 111 E HA 0.387 4.737 4.350 -0.000 0.000 0.272 111 E C -2.575 173.917 176.600 -0.180 0.000 0.881 111 E CA -2.329 54.005 56.400 -0.111 0.000 0.754 111 E CB 2.771 32.422 29.700 -0.082 0.000 1.201 111 E HN 0.214 nan 8.360 nan 0.000 0.425 112 P HA 0.133 nan 4.420 nan 0.000 0.272 112 P C -0.295 176.816 177.300 -0.315 0.000 1.223 112 P CA 0.025 62.901 63.100 -0.372 0.000 0.784 112 P CB 0.827 32.067 31.700 -0.766 0.000 0.923 113 I N 2.447 122.847 120.570 -0.284 0.000 2.287 113 I HA 0.112 4.282 4.170 -0.000 0.000 0.290 113 I C 0.255 176.234 176.117 -0.230 0.000 1.069 113 I CA -0.910 60.187 61.300 -0.339 0.000 1.237 113 I CB 1.084 38.744 38.000 -0.566 0.000 1.418 113 I HN -0.002 nan 8.210 nan 0.000 0.481 114 V N 8.252 128.067 119.914 -0.165 0.000 2.439 114 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 114 V C 0.440 176.516 176.094 -0.030 0.000 1.040 114 V CA 0.243 62.500 62.300 -0.070 0.000 1.002 114 V CB 0.582 32.380 31.823 -0.042 0.000 1.000 114 V HN 0.496 nan 8.190 nan 0.000 0.477 115 I N 8.308 128.874 120.570 -0.007 0.000 2.668 115 I HA 0.261 4.431 4.170 -0.000 0.000 0.276 115 I C -1.118 175.018 176.117 0.031 0.000 1.139 115 I CA -1.609 59.695 61.300 0.007 0.000 1.133 115 I CB 1.940 39.932 38.000 -0.012 0.000 1.327 115 I HN 0.462 nan 8.210 nan 0.000 0.520 116 P HA -0.257 nan 4.420 nan 0.000 0.219 116 P C 1.217 178.541 177.300 0.040 0.000 1.147 116 P CA 1.560 64.689 63.100 0.049 0.000 0.821 116 P CB 0.141 31.868 31.700 0.045 0.000 0.771 117 R N -0.605 119.914 120.500 0.032 0.000 2.070 117 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 117 R C 1.260 177.574 176.300 0.022 0.000 1.138 117 R CA 0.500 56.615 56.100 0.026 0.000 0.936 117 R CB -0.854 29.461 30.300 0.025 0.000 0.839 117 R HN 0.156 nan 8.270 nan 0.000 0.429 118 I N 3.211 123.793 120.570 0.020 0.000 2.826 118 I HA -0.021 4.149 4.170 -0.000 0.000 0.295 118 I C -2.065 174.064 176.117 0.020 0.000 1.213 118 I CA -2.015 59.294 61.300 0.015 0.000 1.436 118 I CB -0.621 37.384 38.000 0.009 0.000 1.348 118 I HN -0.077 nan 8.210 nan 0.000 0.570 119 P HA 0.269 nan 4.420 nan 0.000 0.276 119 P C -0.525 176.769 177.300 -0.011 0.000 1.235 119 P CA -0.309 62.788 63.100 -0.004 0.000 0.772 119 P CB 0.529 32.220 31.700 -0.014 0.000 0.871 120 R N 2.472 122.957 120.500 -0.025 0.000 2.308 120 R HA 0.273 4.613 4.340 -0.000 0.000 0.305 120 R C 1.272 177.490 176.300 -0.136 0.000 1.053 120 R CA -0.538 55.526 56.100 -0.061 0.000 0.957 120 R CB 0.500 30.756 30.300 -0.073 0.000 1.022 120 R HN 0.498 nan 8.270 nan 0.000 0.461 121 L N 2.070 123.194 121.223 -0.165 0.000 2.275 121 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 121 L C 0.465 177.135 176.870 -0.333 0.000 1.119 121 L CA 0.836 55.554 54.840 -0.203 0.000 0.790 121 L CB 0.134 42.092 42.059 -0.169 0.000 0.919 121 L HN 0.342 nan 8.230 nan 0.000 0.443 122 V N 0.227 119.825 119.914 -0.526 0.000 2.235 122 V HA 0.171 4.291 4.120 -0.000 0.000 0.266 122 V C -1.431 174.312 176.094 -0.586 0.000 1.055 122 V CA -0.971 60.858 62.300 -0.785 0.000 0.844 122 V CB 0.851 31.635 31.823 -1.732 0.000 1.097 122 V HN -0.009 nan 8.190 nan 0.000 0.453 123 P HA -0.243 nan 4.420 nan 0.000 0.222 123 P C 1.565 178.802 177.300 -0.104 0.000 1.157 123 P CA 1.765 64.763 63.100 -0.170 0.000 0.905 123 P CB 0.089 31.713 31.700 -0.127 0.000 0.792 124 R N -2.756 117.681 120.500 -0.105 0.000 2.328 124 R HA -0.087 4.253 4.340 -0.000 0.000 0.207 124 R C 0.123 176.530 176.300 0.178 0.000 1.056 124 R CA 0.299 56.417 56.100 0.030 0.000 1.016 124 R CB -0.334 29.995 30.300 0.048 0.000 0.872 124 R HN 0.275 nan 8.270 nan 0.000 0.471 125 W N 2.799 123.998 121.300 -0.168 0.000 2.581 125 W HA 0.058 4.718 4.660 -0.000 0.000 0.359 125 W C 0.937 177.384 176.519 -0.120 0.000 1.167 125 W CA -0.841 56.357 57.345 -0.245 0.000 1.517 125 W CB -0.268 28.779 29.460 -0.689 0.000 1.519 125 W HN 0.267 nan 8.180 nan 0.000 0.431 126 E N 0.958 121.274 120.200 0.192 0.000 2.447 126 E HA 0.100 4.450 4.350 -0.000 0.000 0.204 126 E C -0.044 176.668 176.600 0.186 0.000 0.977 126 E CA 0.157 56.661 56.400 0.173 0.000 0.950 126 E CB 0.405 30.174 29.700 0.116 0.000 0.975 126 E HN 0.171 nan 8.360 nan 0.000 0.496 127 K N 1.989 122.488 120.400 0.165 0.000 2.221 127 K HA 0.399 4.719 4.320 -0.000 0.000 0.258 127 K C -2.727 173.933 176.600 0.100 0.000 0.944 127 K CA -2.646 53.702 56.287 0.102 0.000 0.823 127 K CB 1.826 34.358 32.500 0.053 0.000 1.113 127 K HN -0.151 nan 8.250 nan 0.000 0.431 128 P HA -0.024 nan 4.420 nan 0.000 0.265 128 P C -0.749 176.373 177.300 -0.297 0.000 1.187 128 P CA 0.437 63.388 63.100 -0.249 0.000 0.766 128 P CB 0.427 31.964 31.700 -0.272 0.000 0.820 129 I N 4.020 124.354 120.570 -0.392 0.000 2.378 129 I HA 0.367 4.537 4.170 -0.000 0.000 0.291 129 I C 0.159 176.084 176.117 -0.319 0.000 0.992 129 I CA -0.604 60.391 61.300 -0.508 0.000 1.154 129 I CB 1.142 38.778 38.000 -0.606 0.000 1.315 129 I HN 0.124 nan 8.210 nan 0.000 0.448 130 I N 6.548 126.994 120.570 -0.207 0.000 2.404 130 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 130 I C -0.502 175.654 176.117 0.066 0.000 0.992 130 I CA -0.750 60.520 61.300 -0.050 0.000 1.149 130 I CB 1.821 39.819 38.000 -0.004 0.000 1.315 130 I HN 0.276 nan 8.210 nan 0.000 0.446 131 I N 4.927 125.557 120.570 0.100 0.000 2.339 131 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 131 I C 0.671 176.902 176.117 0.190 0.000 0.994 131 I CA -0.314 61.064 61.300 0.130 0.000 1.191 131 I CB 1.271 39.307 38.000 0.062 0.000 1.343 131 I HN 0.619 nan 8.210 nan 0.000 0.458 132 G N 6.599 115.535 108.800 0.226 0.000 2.504 132 G HA2 0.380 4.340 3.960 -0.000 0.000 0.326 132 G HA3 0.380 4.340 3.960 -0.000 0.000 0.326 132 G C 0.000 174.949 174.900 0.082 0.000 1.073 132 G CA -0.618 44.542 45.100 0.101 0.000 1.030 132 G HN 0.609 nan 8.290 nan 0.000 0.448 133 R N 2.507 122.935 120.500 -0.119 0.000 2.207 133 R HA 0.196 4.536 4.340 -0.000 0.000 0.334 133 R C -0.308 175.806 176.300 -0.311 0.000 1.013 133 R CA -0.697 55.310 56.100 -0.154 0.000 0.858 133 R CB 0.307 30.510 30.300 -0.161 0.000 1.094 133 R HN 0.713 nan 8.270 nan 0.000 0.457 134 H N 3.193 121.822 119.070 -0.735 0.000 3.070 134 H HA 0.001 4.557 4.556 -0.000 0.000 0.313 134 H C 0.308 175.366 175.328 -0.450 0.000 0.997 134 H CA 0.415 55.887 56.048 -0.960 0.000 1.438 134 H CB 1.106 30.161 29.762 -1.178 0.000 1.455 134 H HN 0.810 nan 8.280 nan 0.000 0.575 135 A N 5.526 128.185 122.820 -0.268 0.000 2.275 135 A HA -0.006 4.314 4.320 -0.000 0.000 0.212 135 A C 1.155 178.569 177.584 -0.282 0.000 1.201 135 A CA -0.100 51.766 52.037 -0.285 0.000 0.843 135 A CB -0.248 18.647 19.000 -0.174 0.000 0.873 135 A HN 0.910 nan 8.150 nan 0.000 0.492 136 H N -0.456 118.255 119.070 -0.600 0.000 3.354 136 H HA 0.308 4.864 4.556 -0.000 0.000 0.115 136 H C 1.750 176.878 175.328 -0.334 0.000 1.539 136 H CA 0.328 56.120 56.048 -0.428 0.000 1.601 136 H CB -0.025 29.518 29.762 -0.364 0.000 0.985 136 H HN 0.279 nan 8.280 nan 0.000 0.742 137 G N -0.196 107.981 108.800 -1.037 0.000 2.199 137 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.207 137 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.207 137 G C -0.472 174.218 174.900 -0.349 0.000 1.564 137 G CA 0.833 45.436 45.100 -0.828 0.000 1.023 137 G HN 0.862 nan 8.290 nan 0.000 0.445 138 D N -2.161 118.098 120.400 -0.235 0.000 3.455 138 D HA -0.197 4.443 4.640 -0.000 0.000 0.216 138 D C 1.828 178.053 176.300 -0.125 0.000 1.510 138 D CA 1.385 55.363 54.000 -0.037 0.000 1.128 138 D CB -0.847 40.010 40.800 0.095 0.000 0.680 138 D HN 0.514 nan 8.370 nan 0.000 0.828 139 Q N 0.033 119.765 119.800 -0.114 0.000 2.541 139 Q HA -0.130 4.210 4.340 -0.000 0.000 0.215 139 Q C 1.475 177.264 176.000 -0.352 0.000 0.977 139 Q CA 1.320 56.959 55.803 -0.273 0.000 0.934 139 Q CB -0.359 28.126 28.738 -0.422 0.000 0.988 139 Q HN 0.705 nan 8.270 nan 0.000 0.521 140 Y N 0.610 120.811 120.300 -0.165 0.000 2.490 140 Y HA 0.163 4.713 4.550 -0.000 0.000 0.281 140 Y C 1.029 176.837 175.900 -0.154 0.000 1.174 140 Y CA 0.357 58.375 58.100 -0.137 0.000 1.295 140 Y CB 0.664 39.047 38.460 -0.128 0.000 1.062 140 Y HN -0.056 nan 8.280 nan 0.000 0.522 141 K N -0.304 120.026 120.400 -0.117 0.000 2.895 141 K HA 0.439 4.759 4.320 -0.000 0.000 0.200 141 K C -0.236 176.304 176.600 -0.101 0.000 1.133 141 K CA 0.021 56.238 56.287 -0.117 0.000 1.060 141 K CB 0.492 32.861 32.500 -0.219 0.000 0.735 141 K HN 0.041 nan 8.250 nan 0.000 0.451 142 A N 0.462 123.218 122.820 -0.106 0.000 2.271 142 A HA 0.635 4.955 4.320 -0.000 0.000 0.288 142 A C -0.088 177.491 177.584 -0.008 0.000 1.094 142 A CA 0.012 52.014 52.037 -0.059 0.000 0.828 142 A CB 0.482 19.413 19.000 -0.115 0.000 1.091 142 A HN 0.074 nan 8.150 nan 0.000 0.493 143 T N 2.122 116.690 114.554 0.022 0.000 2.772 143 T HA 0.518 4.868 4.350 -0.000 0.000 0.288 143 T C -1.108 173.591 174.700 -0.003 0.000 0.994 143 T CA -0.493 61.621 62.100 0.022 0.000 0.951 143 T CB 0.606 69.505 68.868 0.052 0.000 0.933 143 T HN 0.738 nan 8.240 nan 0.000 0.447 144 D N 1.314 121.702 120.400 -0.020 0.000 2.575 144 D HA 0.655 5.295 4.640 -0.000 0.000 0.236 144 D C -0.639 175.646 176.300 -0.026 0.000 1.075 144 D CA -0.619 53.363 54.000 -0.030 0.000 0.860 144 D CB 2.219 42.985 40.800 -0.056 0.000 1.475 144 D HN 0.417 nan 8.370 nan 0.000 0.474 145 T N 0.108 114.648 114.554 -0.024 0.000 2.821 145 T HA 0.473 4.823 4.350 -0.000 0.000 0.306 145 T C -1.281 173.393 174.700 -0.044 0.000 1.313 145 T CA -0.774 61.306 62.100 -0.032 0.000 1.012 145 T CB 1.029 69.879 68.868 -0.029 0.000 1.298 145 T HN 0.354 nan 8.240 nan 0.000 0.502 146 L N 3.207 124.397 121.223 -0.056 0.000 2.312 146 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 146 L C -0.256 176.543 176.870 -0.118 0.000 1.070 146 L CA -1.145 53.653 54.840 -0.071 0.000 0.805 146 L CB 1.131 43.156 42.059 -0.057 0.000 1.174 146 L HN 0.512 nan 8.230 nan 0.000 0.434 147 I N 5.244 125.703 120.570 -0.186 0.000 2.307 147 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 147 I C -1.120 174.868 176.117 -0.216 0.000 1.021 147 I CA -2.182 58.928 61.300 -0.317 0.000 1.224 147 I CB 1.258 38.785 38.000 -0.788 0.000 1.376 147 I HN 0.388 nan 8.210 nan 0.000 0.470 148 P HA -0.066 nan 4.420 nan 0.000 0.215 148 P C 0.603 177.858 177.300 -0.074 0.000 1.157 148 P CA 1.259 64.305 63.100 -0.091 0.000 0.868 148 P CB 0.954 32.611 31.700 -0.072 0.000 0.788 149 G N -1.628 107.120 108.800 -0.088 0.000 2.706 149 G HA2 0.476 4.436 3.960 -0.000 0.000 0.307 149 G HA3 0.476 4.436 3.960 -0.000 0.000 0.307 149 G C -3.231 171.653 174.900 -0.027 0.000 1.307 149 G CA -1.021 44.055 45.100 -0.040 0.000 0.790 149 G HN -0.159 nan 8.290 nan 0.000 0.503 150 P HA 0.434 nan 4.420 nan 0.000 0.266 150 P C 0.417 177.733 177.300 0.027 0.000 1.186 150 P CA 1.355 64.483 63.100 0.047 0.000 0.767 150 P CB 0.970 32.685 31.700 0.024 0.000 0.820 151 G N 0.143 108.978 108.800 0.058 0.000 2.336 151 G HA2 0.394 4.354 3.960 -0.000 0.000 0.300 151 G HA3 0.394 4.354 3.960 -0.000 0.000 0.300 151 G C -1.203 173.751 174.900 0.091 0.000 1.375 151 G CA -0.390 44.736 45.100 0.043 0.000 0.885 151 G HN 0.570 nan 8.290 nan 0.000 0.599 152 S N -0.381 115.357 115.700 0.064 0.000 2.617 152 S HA 0.810 5.280 4.470 -0.000 0.000 0.283 152 S C -0.410 174.267 174.600 0.128 0.000 1.189 152 S CA -0.845 57.401 58.200 0.076 0.000 1.036 152 S CB 1.961 65.180 63.200 0.032 0.000 1.014 152 S HN 1.334 nan 8.310 nan 0.000 0.522 153 L N 1.936 123.259 121.223 0.167 0.000 2.409 153 L HA 0.628 4.968 4.340 -0.000 0.000 0.272 153 L C -0.907 176.043 176.870 0.132 0.000 0.980 153 L CA -0.151 54.803 54.840 0.191 0.000 0.826 153 L CB 1.375 43.653 42.059 0.364 0.000 1.268 153 L HN 1.030 nan 8.230 nan 0.000 0.407 154 E N 4.555 124.816 120.200 0.101 0.000 2.369 154 E HA 0.471 4.820 4.350 -0.000 0.000 0.270 154 E C -1.252 175.399 176.600 0.085 0.000 0.909 154 E CA -0.940 55.511 56.400 0.085 0.000 0.775 154 E CB 3.250 32.990 29.700 0.067 0.000 1.270 154 E HN 0.471 nan 8.360 nan 0.000 0.445 155 L N 2.277 123.552 121.223 0.086 0.000 2.276 155 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 155 L C -1.133 175.799 176.870 0.103 0.000 1.024 155 L CA -0.799 54.098 54.840 0.094 0.000 0.826 155 L CB 1.282 43.399 42.059 0.097 0.000 1.211 155 L HN 0.257 nan 8.230 nan 0.000 0.422 156 V N 4.518 124.494 119.914 0.103 0.000 2.370 156 V HA 0.234 4.354 4.120 -0.000 0.000 0.283 156 V C -0.864 175.326 176.094 0.160 0.000 1.023 156 V CA -0.600 61.764 62.300 0.106 0.000 0.857 156 V CB 1.515 33.377 31.823 0.064 0.000 0.985 156 V HN 0.453 nan 8.190 nan 0.000 0.443 157 Y N 5.279 125.595 120.300 0.026 0.000 2.345 157 Y HA 0.513 5.063 4.550 -0.000 0.000 0.331 157 Y C -0.027 175.881 175.900 0.014 0.000 0.959 157 Y CA -1.306 56.807 58.100 0.020 0.000 1.204 157 Y CB 1.275 39.751 38.460 0.026 0.000 1.135 157 Y HN 0.566 nan 8.280 nan 0.000 0.477 158 K N 8.709 128.845 120.400 -0.439 0.000 2.354 158 K HA 0.253 4.573 4.320 -0.000 0.000 0.257 158 K C -1.929 174.271 176.600 -0.666 0.000 1.062 158 K CA -1.826 54.186 56.287 -0.458 0.000 0.971 158 K CB 1.132 33.514 32.500 -0.197 0.000 1.305 158 K HN 0.492 nan 8.250 nan 0.000 0.449 159 P HA -0.264 nan 4.420 nan 0.000 0.229 159 P C 0.241 177.422 177.300 -0.199 0.000 1.147 159 P CA 1.073 63.844 63.100 -0.548 0.000 0.766 159 P CB -0.100 31.416 31.700 -0.307 0.000 0.775 160 S N -1.772 113.821 115.700 -0.178 0.000 3.179 160 S HA -0.263 4.207 4.470 -0.000 0.000 0.318 160 S C 0.127 174.693 174.600 -0.056 0.000 1.261 160 S CA 1.577 59.724 58.200 -0.088 0.000 1.003 160 S CB -2.868 60.301 63.200 -0.052 0.000 1.094 160 S HN 0.503 nan 8.310 nan 0.000 0.661 161 D N -0.129 120.234 120.400 -0.062 0.000 3.036 161 D HA 0.400 5.040 4.640 -0.000 0.000 0.244 161 D C -2.812 173.467 176.300 -0.034 0.000 1.337 161 D CA -1.056 52.924 54.000 -0.033 0.000 0.829 161 D CB 0.696 41.489 40.800 -0.012 0.000 1.478 161 D HN 0.061 nan 8.370 nan 0.000 0.570 162 P HA 0.039 nan 4.420 nan 0.000 0.310 162 P C 0.349 177.640 177.300 -0.016 0.000 1.512 162 P CA 0.697 63.777 63.100 -0.035 0.000 0.753 162 P CB 0.347 32.025 31.700 -0.037 0.000 1.608 163 T N -3.111 111.438 114.554 -0.009 0.000 3.058 163 T HA -0.036 4.314 4.350 -0.000 0.000 0.247 163 T C 1.788 176.492 174.700 0.007 0.000 0.987 163 T CA 1.213 63.312 62.100 -0.001 0.000 1.062 163 T CB -0.310 68.558 68.868 -0.001 0.000 1.048 163 T HN 0.233 nan 8.240 nan 0.000 0.468 164 T N 0.576 115.138 114.554 0.012 0.000 2.852 164 T HA 0.544 4.894 4.350 -0.000 0.000 0.256 164 T C 0.846 175.567 174.700 0.034 0.000 1.038 164 T CA 0.469 62.583 62.100 0.022 0.000 1.141 164 T CB -0.103 68.781 68.868 0.027 0.000 0.869 164 T HN 0.364 nan 8.240 nan 0.000 0.439 165 A N 0.412 123.258 122.820 0.043 0.000 2.437 165 A HA 0.754 5.074 4.320 -0.000 0.000 0.292 165 A C -0.900 176.712 177.584 0.047 0.000 1.173 165 A CA -1.130 50.948 52.037 0.068 0.000 0.785 165 A CB 1.363 20.444 19.000 0.135 0.000 1.351 165 A HN 0.457 nan 8.150 nan 0.000 0.431 166 Q N 0.323 120.164 119.800 0.068 0.000 2.240 166 Q HA 0.544 4.884 4.340 -0.000 0.000 0.260 166 Q C -2.360 173.665 176.000 0.041 0.000 1.018 166 Q CA -1.851 53.974 55.803 0.038 0.000 0.898 166 Q CB 1.382 30.148 28.738 0.045 0.000 1.301 166 Q HN 0.618 nan 8.270 nan 0.000 0.469 167 P HA 0.134 nan 4.420 nan 0.000 0.278 167 P C -1.355 176.001 177.300 0.092 0.000 1.266 167 P CA -0.422 62.655 63.100 -0.038 0.000 0.807 167 P CB 0.973 32.627 31.700 -0.075 0.000 1.094 168 Q N -0.677 119.211 119.800 0.147 0.000 2.305 168 Q HA 0.463 4.803 4.340 -0.000 0.000 0.271 168 Q C -1.093 174.978 176.000 0.119 0.000 1.046 168 Q CA -0.446 55.451 55.803 0.156 0.000 0.798 168 Q CB 2.310 31.179 28.738 0.219 0.000 1.286 168 Q HN 0.287 nan 8.270 nan 0.000 0.435 169 T N 2.884 117.489 114.554 0.084 0.000 3.317 169 T HA 0.346 4.696 4.350 -0.000 0.000 0.361 169 T C -0.426 174.312 174.700 0.064 0.000 1.499 169 T CA -0.405 61.737 62.100 0.069 0.000 1.529 169 T CB -0.064 68.833 68.868 0.048 0.000 0.997 169 T HN 0.312 nan 8.240 nan 0.000 0.624 170 L N 2.192 123.459 121.223 0.074 0.000 2.319 170 L HA 0.459 4.799 4.340 -0.000 0.000 0.280 170 L C 0.690 177.598 176.870 0.064 0.000 1.099 170 L CA -0.762 54.118 54.840 0.066 0.000 0.828 170 L CB 0.720 42.821 42.059 0.070 0.000 1.150 170 L HN 0.293 nan 8.230 nan 0.000 0.442 171 K N 2.438 122.871 120.400 0.055 0.000 2.312 171 K HA 0.210 4.530 4.320 -0.000 0.000 0.287 171 K C 0.438 177.080 176.600 0.070 0.000 1.062 171 K CA -0.417 55.904 56.287 0.057 0.000 0.934 171 K CB 1.289 33.813 32.500 0.039 0.000 1.027 171 K HN 0.491 nan 8.250 nan 0.000 0.478 172 V N 4.539 124.508 119.914 0.091 0.000 2.500 172 V HA 0.029 4.149 4.120 -0.000 0.000 0.243 172 V C -0.072 176.118 176.094 0.160 0.000 1.039 172 V CA 0.526 62.888 62.300 0.103 0.000 1.053 172 V CB -0.636 31.253 31.823 0.111 0.000 0.695 172 V HN 0.839 nan 8.190 nan 0.000 0.463 173 Y N -0.819 119.456 120.300 -0.042 0.000 2.638 173 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 173 Y C -2.124 173.720 175.900 -0.094 0.000 1.182 173 Y CA -1.681 56.338 58.100 -0.134 0.000 1.102 173 Y CB 1.292 39.564 38.460 -0.314 0.000 1.343 173 Y HN 0.066 nan 8.280 nan 0.000 0.463 174 D N 4.184 124.094 120.400 -0.818 0.000 2.441 174 D HA 0.209 4.849 4.640 -0.000 0.000 0.231 174 D C -1.121 174.653 176.300 -0.876 0.000 1.073 174 D CA -0.117 53.558 54.000 -0.542 0.000 0.850 174 D CB 0.889 41.492 40.800 -0.328 0.000 1.062 174 D HN 0.353 nan 8.370 nan 0.000 0.524 175 Y N 1.088 121.138 120.300 -0.417 0.000 2.397 175 Y HA 0.081 4.631 4.550 -0.000 0.000 0.335 175 Y C 1.795 177.614 175.900 -0.135 0.000 1.213 175 Y CA 0.189 58.175 58.100 -0.189 0.000 1.391 175 Y CB 1.036 39.514 38.460 0.029 0.000 1.293 175 Y HN 0.162 nan 8.280 nan 0.000 0.557 176 K N 1.285 121.738 120.400 0.088 0.000 2.402 176 K HA 0.365 4.685 4.320 -0.000 0.000 0.204 176 K C 0.379 177.030 176.600 0.086 0.000 1.056 176 K CA 0.110 56.426 56.287 0.048 0.000 1.069 176 K CB 1.002 33.510 32.500 0.012 0.000 0.888 176 K HN 0.853 nan 8.250 nan 0.000 0.546 177 G N 0.527 109.420 108.800 0.155 0.000 2.606 177 G HA2 0.217 4.177 3.960 -0.000 0.000 0.300 177 G HA3 0.217 4.177 3.960 -0.000 0.000 0.300 177 G C -1.143 173.846 174.900 0.149 0.000 1.360 177 G CA -0.698 44.476 45.100 0.122 0.000 0.783 177 G HN 0.021 nan 8.290 nan 0.000 0.484 178 S N -1.216 114.533 115.700 0.082 0.000 2.592 178 S HA 0.818 5.288 4.470 -0.000 0.000 0.271 178 S C 0.574 175.232 174.600 0.096 0.000 1.326 178 S CA 0.582 58.803 58.200 0.034 0.000 1.024 178 S CB 1.459 64.661 63.200 0.002 0.000 0.921 178 S HN 2.153 nan 8.310 nan 0.000 0.527 179 G N 0.033 108.855 108.800 0.037 0.000 2.510 179 G HA2 0.579 4.539 3.960 -0.000 0.000 0.277 179 G HA3 0.579 4.539 3.960 -0.000 0.000 0.277 179 G C -0.907 174.023 174.900 0.050 0.000 1.223 179 G CA -0.113 45.066 45.100 0.131 0.000 0.887 179 G HN 1.815 nan 8.290 nan 0.000 0.485 180 V N -3.110 116.886 119.914 0.136 0.000 3.078 180 V HA 1.020 5.140 4.120 -0.000 0.000 0.311 180 V C -0.194 175.985 176.094 0.142 0.000 1.138 180 V CA -0.403 61.935 62.300 0.064 0.000 1.007 180 V CB 1.182 33.016 31.823 0.018 0.000 1.045 180 V HN 2.415 nan 8.190 nan 0.000 0.432 181 A N 3.948 126.815 122.820 0.078 0.000 2.594 181 A HA 1.023 5.343 4.320 -0.000 0.000 0.295 181 A C -0.818 176.783 177.584 0.029 0.000 1.071 181 A CA -0.228 51.870 52.037 0.102 0.000 0.685 181 A CB 2.140 21.244 19.000 0.173 0.000 1.285 181 A HN 2.310 nan 8.150 nan 0.000 0.405 182 M N 0.248 119.857 119.600 0.014 0.000 2.603 182 M HA 0.875 5.355 4.480 -0.000 0.000 0.275 182 M C -1.008 175.290 176.300 -0.002 0.000 1.226 182 M CA -0.459 54.834 55.300 -0.011 0.000 0.870 182 M CB 2.037 34.602 32.600 -0.058 0.000 1.716 182 M HN 1.857 nan 8.290 nan 0.000 0.482 183 A N 3.324 126.151 122.820 0.013 0.000 2.449 183 A HA 0.972 5.292 4.320 -0.000 0.000 0.302 183 A C -0.923 176.696 177.584 0.057 0.000 1.048 183 A CA -0.835 51.229 52.037 0.045 0.000 0.708 183 A CB 1.775 20.826 19.000 0.085 0.000 1.274 183 A HN 1.165 nan 8.150 nan 0.000 0.410 184 M N 0.591 120.237 119.600 0.077 0.000 2.704 184 M HA 0.957 5.437 4.480 -0.000 0.000 0.284 184 M C -0.943 175.516 176.300 0.265 0.000 1.275 184 M CA -0.823 54.517 55.300 0.067 0.000 0.811 184 M CB 1.976 34.535 32.600 -0.068 0.000 1.741 184 M HN 1.053 nan 8.290 nan 0.000 0.458 185 Y N -2.361 118.064 120.300 0.209 0.000 2.744 185 Y HA 0.844 5.394 4.550 -0.000 0.000 0.330 185 Y C -1.678 174.331 175.900 0.181 0.000 1.263 185 Y CA -0.982 57.248 58.100 0.216 0.000 1.065 185 Y CB 1.427 39.951 38.460 0.105 0.000 1.306 185 Y HN 0.908 nan 8.280 nan 0.000 0.459 186 N N -1.060 117.837 118.700 0.328 0.000 3.185 186 N HA 0.464 5.204 4.740 -0.000 0.000 0.238 186 N C -1.938 173.710 175.510 0.231 0.000 1.451 186 N CA 0.028 53.246 53.050 0.280 0.000 0.888 186 N CB 2.451 41.049 38.487 0.185 0.000 1.413 186 N HN 1.042 nan 8.380 nan 0.000 0.511 187 T N -1.906 112.778 114.554 0.216 0.000 2.908 187 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 187 T C 0.246 174.936 174.700 -0.017 0.000 1.034 187 T CA -0.442 61.707 62.100 0.081 0.000 1.010 187 T CB 1.604 70.527 68.868 0.093 0.000 1.068 187 T HN 0.260 nan 8.240 nan 0.000 0.481 188 D N 0.391 120.762 120.400 -0.049 0.000 2.144 188 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 188 D C 1.812 178.082 176.300 -0.050 0.000 0.984 188 D CA 1.414 55.370 54.000 -0.073 0.000 0.834 188 D CB 0.027 40.796 40.800 -0.052 0.000 0.955 188 D HN 0.859 nan 8.370 nan 0.000 0.465 189 E N 0.111 120.295 120.200 -0.027 0.000 2.038 189 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 189 E C 1.945 178.535 176.600 -0.017 0.000 1.000 189 E CA 1.341 57.730 56.400 -0.018 0.000 0.803 189 E CB -0.102 29.583 29.700 -0.024 0.000 0.750 189 E HN 0.098 nan 8.360 nan 0.000 0.448 190 S N -0.234 115.452 115.700 -0.023 0.000 2.368 190 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 190 S C 1.972 176.597 174.600 0.041 0.000 1.030 190 S CA 1.139 59.358 58.200 0.032 0.000 0.999 190 S CB -0.293 62.929 63.200 0.036 0.000 0.844 190 S HN 0.331 nan 8.310 nan 0.000 0.459 191 I N 1.212 121.751 120.570 -0.052 0.000 2.286 191 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 191 I C 2.531 178.587 176.117 -0.101 0.000 1.115 191 I CA 1.287 62.489 61.300 -0.164 0.000 1.392 191 I CB -0.391 37.392 38.000 -0.362 0.000 1.065 191 I HN 0.374 nan 8.210 nan 0.000 0.418 192 E N 0.910 121.056 120.200 -0.090 0.000 2.051 192 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 192 E C 2.367 178.943 176.600 -0.040 0.000 0.991 192 E CA 1.235 57.567 56.400 -0.113 0.000 0.799 192 E CB -0.360 29.332 29.700 -0.012 0.000 0.748 192 E HN 0.591 nan 8.360 nan 0.000 0.449 193 G N 0.953 109.795 108.800 0.070 0.000 2.422 193 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 193 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 193 G C 1.377 176.348 174.900 0.118 0.000 1.146 193 G CA 0.391 45.571 45.100 0.133 0.000 0.769 193 G HN 0.281 nan 8.290 nan 0.000 0.547 194 F N 1.919 121.773 119.950 -0.158 0.000 2.095 194 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 194 F C 2.874 178.504 175.800 -0.282 0.000 1.104 194 F CA 1.187 59.073 58.000 -0.190 0.000 1.232 194 F CB 0.095 38.876 39.000 -0.365 0.000 0.987 194 F HN 0.271 nan 8.300 nan 0.000 0.475 195 A N 0.208 122.570 122.820 -0.764 0.000 1.858 195 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 195 A C 2.003 179.146 177.584 -0.735 0.000 1.190 195 A CA 1.736 52.846 52.037 -1.544 0.000 0.617 195 A CB -1.425 16.652 19.000 -1.539 0.000 0.827 195 A HN 0.559 nan 8.150 nan 0.000 0.443 196 H N 0.178 119.109 119.070 -0.231 0.000 2.321 196 H HA -0.112 4.444 4.556 -0.000 0.000 0.295 196 H C 2.589 177.895 175.328 -0.036 0.000 1.102 196 H CA 1.883 57.922 56.048 -0.015 0.000 1.266 196 H CB -0.504 29.309 29.762 0.085 0.000 1.363 196 H HN 0.471 nan 8.280 nan 0.000 0.492 197 S N 0.148 115.937 115.700 0.148 0.000 2.383 197 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 197 S C 2.479 177.230 174.600 0.251 0.000 1.026 197 S CA 1.089 59.434 58.200 0.243 0.000 0.981 197 S CB -0.047 63.363 63.200 0.350 0.000 0.818 197 S HN 0.369 nan 8.310 nan 0.000 0.472 198 S N 1.432 117.168 115.700 0.060 0.000 2.348 198 S HA -0.037 4.433 4.470 -0.000 0.000 0.221 198 S C 1.555 176.067 174.600 -0.147 0.000 1.033 198 S CA 1.209 59.402 58.200 -0.011 0.000 1.010 198 S CB -0.511 62.492 63.200 -0.329 0.000 0.891 198 S HN 0.438 nan 8.310 nan 0.000 0.442 199 F N 1.934 121.753 119.950 -0.217 0.000 2.102 199 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 199 F C 2.311 178.033 175.800 -0.130 0.000 1.105 199 F CA 0.888 58.742 58.000 -0.244 0.000 1.239 199 F CB -0.685 37.703 39.000 -1.021 0.000 0.991 199 F HN 0.083 nan 8.300 nan 0.000 0.474 200 K N -0.060 120.349 120.400 0.014 0.000 2.044 200 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 200 K C 2.128 178.740 176.600 0.020 0.000 1.049 200 K CA 1.256 57.602 56.287 0.097 0.000 0.927 200 K CB -0.649 31.937 32.500 0.142 0.000 0.713 200 K HN 0.165 nan 8.250 nan 0.000 0.443 201 L N 1.029 122.220 121.223 -0.053 0.000 2.046 201 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 201 L C 2.287 179.083 176.870 -0.124 0.000 1.077 201 L CA 1.880 56.605 54.840 -0.192 0.000 0.747 201 L CB -1.165 40.583 42.059 -0.518 0.000 0.896 201 L HN 0.164 nan 8.230 nan 0.000 0.432 202 A N 0.302 123.095 122.820 -0.045 0.000 1.883 202 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 202 A C 2.233 179.696 177.584 -0.201 0.000 1.186 202 A CA 2.058 54.062 52.037 -0.055 0.000 0.624 202 A CB -0.646 18.432 19.000 0.130 0.000 0.822 202 A HN 0.488 nan 8.150 nan 0.000 0.444 203 I N -0.447 120.004 120.570 -0.199 0.000 2.090 203 I HA -0.269 3.901 4.170 -0.000 0.000 0.236 203 I C 2.390 178.435 176.117 -0.121 0.000 1.064 203 I CA 1.966 63.140 61.300 -0.209 0.000 1.324 203 I CB -0.585 37.389 38.000 -0.044 0.000 1.044 203 I HN 0.433 nan 8.210 nan 0.000 0.399 204 D N 1.142 121.500 120.400 -0.071 0.000 2.149 204 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 204 D C 1.943 178.197 176.300 -0.078 0.000 1.001 204 D CA 1.681 55.644 54.000 -0.062 0.000 0.849 204 D CB 0.043 40.808 40.800 -0.058 0.000 0.939 204 D HN 0.184 nan 8.370 nan 0.000 0.449 205 K N -0.358 119.984 120.400 -0.097 0.000 2.374 205 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 205 K C -0.060 176.493 176.600 -0.078 0.000 1.023 205 K CA -0.071 56.164 56.287 -0.086 0.000 1.103 205 K CB 0.471 32.915 32.500 -0.094 0.000 0.848 205 K HN 0.088 nan 8.250 nan 0.000 0.528 206 K N 1.282 121.618 120.400 -0.107 0.000 3.419 206 K HA -0.172 4.148 4.320 -0.000 0.000 0.272 206 K C -0.888 175.668 176.600 -0.073 0.000 0.973 206 K CA 0.481 56.700 56.287 -0.113 0.000 0.749 206 K CB -1.459 30.996 32.500 -0.075 0.000 1.403 206 K HN 0.194 nan 8.250 nan 0.000 0.456 207 L N 0.358 121.537 121.223 -0.074 0.000 2.371 207 L HA 0.395 4.735 4.340 -0.000 0.000 0.262 207 L C 0.351 177.246 176.870 0.042 0.000 1.006 207 L CA -1.292 53.557 54.840 0.016 0.000 0.818 207 L CB 1.645 43.728 42.059 0.040 0.000 1.354 207 L HN 0.079 nan 8.230 nan 0.000 0.415 208 N N 2.208 120.977 118.700 0.115 0.000 2.518 208 N HA 0.207 4.947 4.740 -0.000 0.000 0.266 208 N C -0.968 174.547 175.510 0.009 0.000 1.196 208 N CA -0.255 52.831 53.050 0.061 0.000 0.947 208 N CB 1.455 39.917 38.487 -0.042 0.000 1.098 208 N HN 0.288 nan 8.380 nan 0.000 0.450 209 L N 3.131 124.372 121.223 0.030 0.000 2.296 209 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 209 L C -1.295 175.485 176.870 -0.150 0.000 1.023 209 L CA -0.439 54.467 54.840 0.109 0.000 0.812 209 L CB 0.106 42.392 42.059 0.377 0.000 1.223 209 L HN 0.415 nan 8.230 nan 0.000 0.421 210 F N 5.798 125.842 119.950 0.156 0.000 2.460 210 F HA 0.347 4.874 4.527 -0.000 0.000 0.341 210 F C 0.025 175.803 175.800 -0.036 0.000 1.130 210 F CA -0.735 57.256 58.000 -0.015 0.000 0.962 210 F CB 1.816 40.758 39.000 -0.097 0.000 1.171 210 F HN 0.228 nan 8.300 nan 0.000 0.436 211 L N 3.877 125.130 121.223 0.050 0.000 2.264 211 L HA 0.555 4.895 4.340 -0.000 0.000 0.289 211 L C -0.708 175.987 176.870 -0.292 0.000 1.044 211 L CA 0.218 54.956 54.840 -0.169 0.000 0.807 211 L CB 1.028 42.879 42.059 -0.347 0.000 1.192 211 L HN 0.512 nan 8.230 nan 0.000 0.425 212 S N 3.696 119.253 115.700 -0.239 0.000 2.475 212 S HA 0.725 5.195 4.470 -0.000 0.000 0.298 212 S C -0.077 174.374 174.600 -0.248 0.000 1.119 212 S CA -0.326 57.701 58.200 -0.287 0.000 1.085 212 S CB 1.912 65.016 63.200 -0.160 0.000 1.028 212 S HN 0.807 nan 8.310 nan 0.000 0.489 213 T N 0.992 115.397 114.554 -0.249 0.000 2.754 213 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 213 T C -1.228 173.465 174.700 -0.012 0.000 1.205 213 T CA -0.540 61.509 62.100 -0.084 0.000 1.009 213 T CB 1.256 70.170 68.868 0.077 0.000 1.368 213 T HN 0.374 nan 8.240 nan 0.000 0.509 214 K N 1.724 122.137 120.400 0.021 0.000 3.167 214 K HA 0.308 4.628 4.320 -0.000 0.000 0.208 214 K C 1.181 177.818 176.600 0.062 0.000 1.159 214 K CA -0.297 56.007 56.287 0.027 0.000 1.018 214 K CB -0.501 31.998 32.500 -0.003 0.000 0.927 214 K HN 0.506 nan 8.250 nan 0.000 0.476 215 N N -0.554 118.215 118.700 0.115 0.000 2.585 215 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 215 N C 0.804 176.353 175.510 0.065 0.000 1.102 215 N CA 1.512 54.626 53.050 0.107 0.000 0.920 215 N CB -0.230 38.323 38.487 0.110 0.000 0.963 215 N HN 0.352 nan 8.380 nan 0.000 0.447 216 T N -1.647 112.939 114.554 0.054 0.000 2.904 216 T HA 0.090 4.440 4.350 -0.000 0.000 0.267 216 T C 1.820 176.535 174.700 0.025 0.000 1.059 216 T CA 0.421 62.540 62.100 0.033 0.000 1.137 216 T CB 0.023 68.907 68.868 0.026 0.000 0.879 216 T HN 0.036 nan 8.240 nan 0.000 0.467 217 I N 0.498 121.082 120.570 0.023 0.000 2.810 217 I HA 0.339 4.509 4.170 -0.000 0.000 0.262 217 I C 1.033 177.161 176.117 0.019 0.000 1.131 217 I CA 0.456 61.762 61.300 0.010 0.000 1.453 217 I CB -0.490 37.505 38.000 -0.007 0.000 1.161 217 I HN 0.261 nan 8.210 nan 0.000 0.444 218 L N 1.637 122.882 121.223 0.037 0.000 2.603 218 L HA 0.265 4.605 4.340 -0.000 0.000 0.242 218 L C 1.363 178.301 176.870 0.114 0.000 1.169 218 L CA -0.193 54.689 54.840 0.069 0.000 1.029 218 L CB 0.432 42.526 42.059 0.058 0.000 1.361 218 L HN 0.038 nan 8.230 nan 0.000 0.439 219 K N 0.481 120.933 120.400 0.087 0.000 2.113 219 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 219 K C 1.512 178.175 176.600 0.107 0.000 1.047 219 K CA 1.547 57.883 56.287 0.082 0.000 0.928 219 K CB 0.112 32.645 32.500 0.055 0.000 0.716 219 K HN 0.448 nan 8.250 nan 0.000 0.446 220 K N -0.657 119.819 120.400 0.128 0.000 2.099 220 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 220 K C 2.070 178.783 176.600 0.189 0.000 1.047 220 K CA 0.697 57.062 56.287 0.130 0.000 0.963 220 K CB -0.234 32.331 32.500 0.108 0.000 0.759 220 K HN 0.032 nan 8.250 nan 0.000 0.451 221 Y N 2.723 123.094 120.300 0.119 0.000 2.070 221 Y HA -0.244 4.306 4.550 -0.000 0.000 0.279 221 Y C 1.713 177.793 175.900 0.299 0.000 1.134 221 Y CA 1.878 60.089 58.100 0.185 0.000 1.113 221 Y CB -0.156 38.393 38.460 0.147 0.000 0.981 221 Y HN 0.044 nan 8.280 nan 0.000 0.487 222 D N -0.907 119.792 120.400 0.498 0.000 2.219 222 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 222 D C 2.252 178.758 176.300 0.342 0.000 0.970 222 D CA 1.223 55.459 54.000 0.393 0.000 0.851 222 D CB -0.716 40.206 40.800 0.204 0.000 0.943 222 D HN 0.516 nan 8.370 nan 0.000 0.488 223 G N 0.272 109.216 108.800 0.240 0.000 2.443 223 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 223 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 223 G C 1.781 176.783 174.900 0.171 0.000 1.131 223 G CA 0.359 45.552 45.100 0.156 0.000 0.775 223 G HN 0.154 nan 8.290 nan 0.000 0.547 224 R N -0.261 120.357 120.500 0.196 0.000 2.075 224 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 224 R C 2.139 178.523 176.300 0.141 0.000 1.126 224 R CA 1.134 57.297 56.100 0.105 0.000 0.963 224 R CB -0.612 29.684 30.300 -0.006 0.000 0.858 224 R HN 0.350 nan 8.270 nan 0.000 0.435 225 F N 0.823 120.859 119.950 0.142 0.000 2.102 225 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 225 F C 2.345 178.271 175.800 0.210 0.000 1.105 225 F CA 1.879 60.000 58.000 0.202 0.000 1.239 225 F CB -0.494 38.600 39.000 0.156 0.000 0.991 225 F HN 0.050 nan 8.300 nan 0.000 0.474 226 K N 0.349 120.966 120.400 0.362 0.000 2.032 226 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 226 K C 1.760 178.506 176.600 0.245 0.000 1.048 226 K CA 2.112 58.559 56.287 0.267 0.000 0.927 226 K CB -0.267 32.256 32.500 0.038 0.000 0.712 226 K HN 0.142 nan 8.250 nan 0.000 0.441 227 D N 0.699 121.204 120.400 0.174 0.000 2.084 227 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 227 D C 2.073 178.464 176.300 0.152 0.000 0.990 227 D CA 1.322 55.403 54.000 0.134 0.000 0.826 227 D CB -0.235 40.614 40.800 0.082 0.000 0.971 227 D HN 0.301 nan 8.370 nan 0.000 0.453 228 I N 0.327 120.985 120.570 0.145 0.000 2.163 228 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 228 I C 2.310 178.497 176.117 0.116 0.000 1.085 228 I CA 0.899 62.251 61.300 0.087 0.000 1.347 228 I CB -0.269 37.746 38.000 0.026 0.000 1.044 228 I HN -0.117 nan 8.210 nan 0.000 0.408 229 F N 0.939 120.914 119.950 0.041 0.000 2.126 229 F HA -0.289 4.238 4.527 -0.000 0.000 0.299 229 F C 2.742 178.631 175.800 0.149 0.000 1.096 229 F CA 1.873 59.912 58.000 0.064 0.000 1.255 229 F CB -0.588 38.439 39.000 0.046 0.000 0.997 229 F HN 0.084 nan 8.300 nan 0.000 0.479 230 Q N 0.688 120.701 119.800 0.356 0.000 2.046 230 Q HA -0.183 4.157 4.340 -0.000 0.000 0.200 230 Q C 1.991 178.092 176.000 0.169 0.000 0.975 230 Q CA 1.956 57.937 55.803 0.296 0.000 0.836 230 Q CB -0.365 28.518 28.738 0.243 0.000 0.896 230 Q HN 0.482 nan 8.270 nan 0.000 0.428 231 E N -0.917 119.343 120.200 0.100 0.000 2.058 231 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 231 E C 1.996 178.582 176.600 -0.024 0.000 0.997 231 E CA 1.599 58.017 56.400 0.030 0.000 0.801 231 E CB -0.127 29.583 29.700 0.016 0.000 0.746 231 E HN 0.187 nan 8.360 nan 0.000 0.450 232 V N 0.813 120.697 119.914 -0.051 0.000 2.295 232 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 232 V C 2.062 178.048 176.094 -0.178 0.000 1.049 232 V CA 1.948 64.177 62.300 -0.118 0.000 1.024 232 V CB -0.627 31.078 31.823 -0.197 0.000 0.648 232 V HN 0.303 nan 8.190 nan 0.000 0.447 233 Y N 1.501 121.507 120.300 -0.489 0.000 2.053 233 Y HA -0.294 4.256 4.550 -0.000 0.000 0.277 233 Y C 2.560 178.242 175.900 -0.363 0.000 1.159 233 Y CA 2.267 59.921 58.100 -0.743 0.000 1.125 233 Y CB -0.441 37.661 38.460 -0.597 0.000 0.969 233 Y HN 0.388 nan 8.280 nan 0.000 0.492 234 E N -0.195 119.871 120.200 -0.223 0.000 2.077 234 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 234 E C 2.373 178.829 176.600 -0.240 0.000 0.989 234 E CA 1.000 57.250 56.400 -0.249 0.000 0.800 234 E CB -0.422 29.230 29.700 -0.080 0.000 0.746 234 E HN 0.552 nan 8.360 nan 0.000 0.452 235 A N 1.247 123.957 122.820 -0.183 0.000 1.978 235 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 235 A C 1.685 179.123 177.584 -0.244 0.000 1.170 235 A CA 1.954 53.891 52.037 -0.166 0.000 0.636 235 A CB -0.210 18.726 19.000 -0.107 0.000 0.810 235 A HN 0.429 nan 8.150 nan 0.000 0.448 236 Q N -4.633 114.942 119.800 -0.376 0.000 1.992 236 Q HA 0.279 4.619 4.340 -0.000 0.000 0.207 236 Q C -0.587 174.880 176.000 -0.888 0.000 0.786 236 Q CA -0.180 55.288 55.803 -0.557 0.000 0.943 236 Q CB -0.736 27.669 28.738 -0.555 0.000 1.306 236 Q HN 0.533 nan 8.270 nan 0.000 0.376 237 Y N -0.497 119.573 120.300 -0.383 0.000 2.449 237 Y HA 0.222 4.772 4.550 -0.000 0.000 0.283 237 Y C 1.950 177.585 175.900 -0.441 0.000 1.079 237 Y CA -0.146 57.759 58.100 -0.325 0.000 1.099 237 Y CB 0.663 38.834 38.460 -0.483 0.000 1.354 237 Y HN 0.035 nan 8.280 nan 0.000 0.569 238 K N 1.095 120.980 120.400 -0.858 0.000 2.034 238 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 238 K C 1.768 178.192 176.600 -0.294 0.000 1.051 238 K CA 2.333 57.989 56.287 -1.052 0.000 0.931 238 K CB -0.195 31.698 32.500 -1.012 0.000 0.715 238 K HN 0.207 nan 8.250 nan 0.000 0.446 239 S N 0.941 116.514 115.700 -0.210 0.000 2.359 239 S HA -0.203 4.267 4.470 -0.000 0.000 0.222 239 S C 1.838 176.443 174.600 0.007 0.000 1.038 239 S CA 1.835 59.984 58.200 -0.085 0.000 1.051 239 S CB -0.424 62.718 63.200 -0.097 0.000 0.944 239 S HN 0.315 nan 8.310 nan 0.000 0.433 240 K N 1.095 121.526 120.400 0.052 0.000 2.032 240 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 240 K C 1.635 178.326 176.600 0.152 0.000 1.048 240 K CA 1.438 57.788 56.287 0.105 0.000 0.927 240 K CB -0.774 31.820 32.500 0.155 0.000 0.712 240 K HN 0.255 nan 8.250 nan 0.000 0.441 241 F N 1.516 121.480 119.950 0.024 0.000 2.069 241 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 241 F C 2.128 177.915 175.800 -0.022 0.000 1.113 241 F CA 1.933 59.964 58.000 0.053 0.000 1.214 241 F CB -0.526 38.587 39.000 0.188 0.000 0.978 241 F HN 0.219 nan 8.300 nan 0.000 0.474 242 E N -0.779 119.523 120.200 0.170 0.000 2.153 242 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 242 E C 2.189 178.798 176.600 0.014 0.000 0.988 242 E CA 0.822 57.254 56.400 0.052 0.000 0.811 242 E CB -0.223 29.504 29.700 0.045 0.000 0.746 242 E HN 0.298 nan 8.360 nan 0.000 0.466 243 Q N 0.504 120.316 119.800 0.020 0.000 2.172 243 Q HA -0.085 4.255 4.340 -0.000 0.000 0.200 243 Q C 1.836 177.827 176.000 -0.017 0.000 0.964 243 Q CA 1.044 56.847 55.803 -0.000 0.000 0.855 243 Q CB 0.194 28.932 28.738 0.001 0.000 0.918 243 Q HN 0.356 nan 8.270 nan 0.000 0.444 244 L N -1.387 119.815 121.223 -0.034 0.000 2.585 244 L HA 0.202 4.542 4.340 -0.000 0.000 0.226 244 L C 1.066 177.895 176.870 -0.069 0.000 1.113 244 L CA 0.485 55.286 54.840 -0.063 0.000 0.876 244 L CB 0.238 42.227 42.059 -0.116 0.000 1.072 244 L HN 0.327 nan 8.230 nan 0.000 0.468 245 G N 1.863 110.617 108.800 -0.076 0.000 2.182 245 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 245 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 245 G C 0.064 174.853 174.900 -0.184 0.000 1.042 245 G CA 0.455 45.494 45.100 -0.102 0.000 0.775 245 G HN 0.434 nan 8.290 nan 0.000 0.501 246 I N -3.135 117.295 120.570 -0.233 0.000 2.846 246 I HA 0.924 5.094 4.170 -0.000 0.000 0.307 246 I C -0.228 175.805 176.117 -0.139 0.000 1.053 246 I CA -1.732 59.464 61.300 -0.174 0.000 1.050 246 I CB 1.822 39.727 38.000 -0.159 0.000 1.239 246 I HN 0.022 nan 8.210 nan 0.000 0.439 247 H N 1.874 121.103 119.070 0.266 0.000 2.747 247 H HA 0.558 5.114 4.556 -0.000 0.000 0.371 247 H C -1.512 173.940 175.328 0.206 0.000 1.161 247 H CA -0.639 55.573 56.048 0.273 0.000 1.167 247 H CB 1.537 31.341 29.762 0.070 0.000 1.732 247 H HN 0.658 nan 8.280 nan 0.000 0.544 248 Y N 0.779 121.086 120.300 0.011 0.000 2.457 248 Y HA 0.586 5.136 4.550 -0.000 0.000 0.333 248 Y C -0.685 175.057 175.900 -0.264 0.000 1.119 248 Y CA -1.118 56.824 58.100 -0.264 0.000 1.143 248 Y CB 1.691 39.699 38.460 -0.753 0.000 1.230 248 Y HN 0.855 nan 8.280 nan 0.000 0.469 249 E N 3.483 122.868 120.200 -1.358 0.000 2.537 249 E HA 0.110 4.460 4.350 -0.000 0.000 0.301 249 E C -2.115 174.080 176.600 -0.674 0.000 0.990 249 E CA -0.729 55.131 56.400 -0.900 0.000 0.828 249 E CB 0.714 30.224 29.700 -0.316 0.000 1.243 249 E HN 0.873 nan 8.360 nan 0.000 0.414 250 H N 4.843 123.593 119.070 -0.532 0.000 2.548 250 H HA 0.444 5.000 4.556 -0.000 0.000 0.331 250 H C -1.022 174.239 175.328 -0.113 0.000 1.093 250 H CA 0.068 55.976 56.048 -0.233 0.000 1.367 250 H CB 0.696 30.386 29.762 -0.121 0.000 1.455 250 H HN 0.396 nan 8.280 nan 0.000 0.519 251 R N 4.089 124.247 120.500 -0.570 0.000 2.725 251 R HA 0.202 4.542 4.340 -0.000 0.000 0.277 251 R C -0.580 175.497 176.300 -0.372 0.000 0.987 251 R CA -1.187 54.737 56.100 -0.295 0.000 0.901 251 R CB 2.142 32.317 30.300 -0.209 0.000 1.207 251 R HN 0.540 nan 8.270 nan 0.000 0.463 252 L N 3.827 124.976 121.223 -0.123 0.000 2.462 252 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 252 L C 1.522 178.326 176.870 -0.110 0.000 1.166 252 L CA 0.318 55.121 54.840 -0.062 0.000 0.880 252 L CB 0.377 42.433 42.059 -0.005 0.000 1.142 252 L HN 0.742 nan 8.230 nan 0.000 0.473 253 I N 4.021 124.529 120.570 -0.103 0.000 2.185 253 I HA -0.311 3.859 4.170 -0.000 0.000 0.246 253 I C 1.889 177.964 176.117 -0.070 0.000 1.088 253 I CA 1.750 62.996 61.300 -0.091 0.000 1.347 253 I CB -0.157 37.805 38.000 -0.062 0.000 1.041 253 I HN 0.724 nan 8.210 nan 0.000 0.415 254 D N 0.426 120.795 120.400 -0.053 0.000 2.117 254 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 254 D C 1.748 178.013 176.300 -0.057 0.000 0.987 254 D CA 1.661 55.635 54.000 -0.043 0.000 0.829 254 D CB -0.423 40.359 40.800 -0.031 0.000 0.961 254 D HN 0.465 nan 8.370 nan 0.000 0.460 255 D N 0.482 120.838 120.400 -0.073 0.000 2.117 255 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 255 D C 2.078 178.298 176.300 -0.134 0.000 0.982 255 D CA 0.556 54.501 54.000 -0.092 0.000 0.828 255 D CB -0.259 40.485 40.800 -0.093 0.000 0.967 255 D HN 0.106 nan 8.370 nan 0.000 0.464 256 M N 1.382 120.884 119.600 -0.163 0.000 2.065 256 M HA -0.174 4.306 4.480 -0.000 0.000 0.259 256 M C 2.219 178.434 176.300 -0.142 0.000 1.069 256 M CA 1.373 56.539 55.300 -0.223 0.000 1.110 256 M CB -0.552 31.922 32.600 -0.210 0.000 1.328 256 M HN 0.012 nan 8.290 nan 0.000 0.405 257 V N -1.354 118.517 119.914 -0.071 0.000 2.490 257 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 257 V C 2.296 178.395 176.094 0.008 0.000 1.061 257 V CA 1.696 63.991 62.300 -0.009 0.000 1.064 257 V CB -2.390 29.432 31.823 -0.000 0.000 0.670 257 V HN 0.514 nan 8.190 nan 0.000 0.461 258 A N -0.356 122.447 122.820 -0.027 0.000 1.897 258 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 258 A C 2.354 179.926 177.584 -0.020 0.000 1.181 258 A CA 1.668 53.694 52.037 -0.018 0.000 0.620 258 A CB -0.582 18.397 19.000 -0.035 0.000 0.821 258 A HN 0.616 nan 8.150 nan 0.000 0.443 259 Q N -0.844 118.908 119.800 -0.079 0.000 2.050 259 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 259 Q C 2.145 178.117 176.000 -0.046 0.000 0.980 259 Q CA 1.948 57.678 55.803 -0.122 0.000 0.840 259 Q CB -0.227 28.343 28.738 -0.280 0.000 0.898 259 Q HN 0.722 nan 8.270 nan 0.000 0.424 260 M N 0.151 119.742 119.600 -0.016 0.000 2.082 260 M HA -0.235 4.245 4.480 -0.000 0.000 0.258 260 M C 1.789 178.321 176.300 0.387 0.000 1.071 260 M CA 1.674 57.086 55.300 0.188 0.000 1.103 260 M CB -0.199 32.513 32.600 0.188 0.000 1.307 260 M HN 0.296 nan 8.290 nan 0.000 0.409 261 I N 0.478 121.238 120.570 0.316 0.000 2.423 261 I HA -0.276 3.894 4.170 -0.000 0.000 0.254 261 I C 2.275 178.516 176.117 0.207 0.000 1.151 261 I CA 1.554 63.031 61.300 0.295 0.000 1.421 261 I CB -1.231 36.829 38.000 0.099 0.000 1.079 261 I HN 0.491 nan 8.210 nan 0.000 0.431 262 K N 0.738 121.233 120.400 0.159 0.000 2.379 262 K HA -0.007 4.313 4.320 -0.000 0.000 0.194 262 K C 1.345 178.037 176.600 0.152 0.000 1.031 262 K CA 0.110 56.457 56.287 0.100 0.000 1.037 262 K CB 0.390 32.911 32.500 0.035 0.000 0.824 262 K HN 0.357 nan 8.250 nan 0.000 0.516 263 S N 0.125 115.971 115.700 0.243 0.000 2.625 263 S HA 0.118 4.588 4.470 -0.000 0.000 0.262 263 S C 0.630 175.427 174.600 0.328 0.000 1.223 263 S CA -0.334 58.014 58.200 0.247 0.000 0.993 263 S CB 0.827 64.195 63.200 0.281 0.000 1.051 263 S HN 0.185 nan 8.310 nan 0.000 0.562 264 K N 0.037 120.595 120.400 0.263 0.000 2.374 264 K HA 0.396 4.716 4.320 -0.000 0.000 0.202 264 K C 0.904 177.584 176.600 0.134 0.000 1.040 264 K CA 0.258 56.683 56.287 0.230 0.000 1.085 264 K CB 0.273 32.870 32.500 0.162 0.000 0.873 264 K HN 0.944 nan 8.250 nan 0.000 0.539 265 G N 0.751 109.587 108.800 0.061 0.000 2.660 265 G HA2 0.005 3.965 3.960 -0.000 0.000 0.215 265 G HA3 0.005 3.965 3.960 -0.000 0.000 0.215 265 G C 0.291 175.135 174.900 -0.093 0.000 1.345 265 G CA -0.305 44.636 45.100 -0.263 0.000 0.877 265 G HN 0.545 nan 8.290 nan 0.000 0.549 266 G N -2.118 106.511 108.800 -0.284 0.000 2.325 266 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 266 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 266 G C 0.105 175.068 174.900 0.106 0.000 1.108 266 G CA 0.971 46.041 45.100 -0.050 0.000 0.881 266 G HN 2.448 nan 8.290 nan 0.000 0.494 267 F N -2.588 117.403 119.950 0.067 0.000 2.807 267 F HA 0.789 5.316 4.527 -0.000 0.000 0.316 267 F C -0.762 175.108 175.800 0.116 0.000 1.162 267 F CA -2.351 55.725 58.000 0.127 0.000 0.910 267 F CB 0.813 39.992 39.000 0.298 0.000 1.314 267 F HN 0.075 nan 8.300 nan 0.000 0.454 268 I N 2.368 123.177 120.570 0.399 0.000 2.441 268 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 268 I C -0.752 175.635 176.117 0.450 0.000 0.994 268 I CA -0.795 60.683 61.300 0.296 0.000 1.144 268 I CB 1.944 40.069 38.000 0.208 0.000 1.314 268 I HN 0.524 nan 8.210 nan 0.000 0.445 269 M N 5.516 125.330 119.600 0.357 0.000 2.043 269 M HA 0.470 4.950 4.480 -0.000 0.000 0.322 269 M C -0.382 176.058 176.300 0.234 0.000 0.962 269 M CA -0.534 54.960 55.300 0.323 0.000 0.927 269 M CB 1.724 34.489 32.600 0.276 0.000 1.466 269 M HN 0.664 nan 8.290 nan 0.000 0.412 270 A N 5.693 128.631 122.820 0.197 0.000 2.362 270 A HA 0.776 5.096 4.320 -0.000 0.000 0.276 270 A C -0.702 176.996 177.584 0.191 0.000 1.153 270 A CA -0.244 51.915 52.037 0.204 0.000 0.813 270 A CB 0.270 19.252 19.000 -0.030 0.000 1.081 270 A HN 0.896 nan 8.150 nan 0.000 0.507 271 L N 2.081 123.488 121.223 0.307 0.000 2.371 271 L HA 0.441 4.781 4.340 -0.000 0.000 0.262 271 L C 0.079 177.034 176.870 0.142 0.000 1.006 271 L CA -0.957 53.974 54.840 0.152 0.000 0.818 271 L CB 2.262 44.352 42.059 0.052 0.000 1.354 271 L HN 0.694 nan 8.230 nan 0.000 0.415 272 K N 0.866 121.272 120.400 0.009 0.000 2.276 272 K HA 0.037 4.357 4.320 -0.000 0.000 0.259 272 K C 0.919 177.488 176.600 -0.052 0.000 1.001 272 K CA -0.264 55.985 56.287 -0.063 0.000 0.927 272 K CB 0.318 32.687 32.500 -0.219 0.000 0.969 272 K HN 0.444 nan 8.250 nan 0.000 0.490 273 N N 1.029 119.685 118.700 -0.074 0.000 2.058 273 N HA -0.293 4.447 4.740 -0.000 0.000 0.200 273 N C 1.656 177.140 175.510 -0.043 0.000 1.033 273 N CA 1.951 54.897 53.050 -0.173 0.000 0.880 273 N CB -0.388 37.968 38.487 -0.220 0.000 1.069 273 N HN 0.597 nan 8.380 nan 0.000 0.461 274 Y N 1.849 122.210 120.300 0.103 0.000 2.128 274 Y HA -0.173 4.377 4.550 -0.000 0.000 0.284 274 Y C 2.091 178.029 175.900 0.062 0.000 1.154 274 Y CA 1.965 60.187 58.100 0.204 0.000 1.149 274 Y CB -0.589 37.949 38.460 0.131 0.000 0.976 274 Y HN 0.168 nan 8.280 nan 0.000 0.505 275 D N -0.681 119.674 120.400 -0.075 0.000 2.144 275 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 275 D C 2.340 178.554 176.300 -0.143 0.000 0.978 275 D CA 1.416 55.320 54.000 -0.159 0.000 0.833 275 D CB -0.742 40.025 40.800 -0.054 0.000 0.961 275 D HN 0.536 nan 8.370 nan 0.000 0.470 276 G N 0.933 109.674 108.800 -0.099 0.000 2.418 276 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 276 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 276 G C 1.465 176.298 174.900 -0.111 0.000 1.158 276 G CA 0.917 45.967 45.100 -0.085 0.000 0.771 276 G HN 0.163 nan 8.290 nan 0.000 0.545 277 D N 0.280 120.590 120.400 -0.150 0.000 2.084 277 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 277 D C 2.724 178.944 176.300 -0.133 0.000 0.990 277 D CA 1.157 55.082 54.000 -0.126 0.000 0.826 277 D CB -0.363 40.405 40.800 -0.053 0.000 0.971 277 D HN 0.176 nan 8.370 nan 0.000 0.453 278 V N 0.880 120.649 119.914 -0.241 0.000 2.270 278 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 278 V C 2.589 178.625 176.094 -0.097 0.000 1.043 278 V CA 1.439 63.617 62.300 -0.205 0.000 1.014 278 V CB -0.584 31.038 31.823 -0.335 0.000 0.645 278 V HN 0.216 nan 8.190 nan 0.000 0.447 279 Q N -0.103 119.648 119.800 -0.082 0.000 2.170 279 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 279 Q C 2.503 178.516 176.000 0.023 0.000 0.976 279 Q CA 1.627 57.424 55.803 -0.010 0.000 0.858 279 Q CB -0.706 28.032 28.738 -0.000 0.000 0.907 279 Q HN 0.600 nan 8.270 nan 0.000 0.433 280 S N 1.397 117.096 115.700 -0.001 0.000 2.370 280 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 280 S C 1.363 175.988 174.600 0.043 0.000 1.033 280 S CA 1.451 59.661 58.200 0.017 0.000 1.011 280 S CB -0.145 63.050 63.200 -0.008 0.000 0.852 280 S HN 0.353 nan 8.310 nan 0.000 0.457 281 D N 0.979 121.395 120.400 0.028 0.000 2.178 281 D HA 0.029 4.669 4.640 -0.000 0.000 0.202 281 D C 1.794 178.139 176.300 0.076 0.000 0.974 281 D CA 0.602 54.628 54.000 0.044 0.000 0.841 281 D CB -0.257 40.555 40.800 0.021 0.000 0.953 281 D HN 0.359 nan 8.370 nan 0.000 0.478 282 I N 0.084 120.704 120.570 0.084 0.000 2.163 282 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 282 I C 2.347 178.611 176.117 0.245 0.000 1.081 282 I CA 0.636 62.011 61.300 0.125 0.000 1.353 282 I CB -0.191 37.880 38.000 0.119 0.000 1.054 282 I HN -0.106 nan 8.210 nan 0.000 0.407 283 V N 1.143 121.232 119.914 0.292 0.000 2.332 283 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 283 V C 2.713 179.098 176.094 0.486 0.000 1.055 283 V CA 2.052 64.621 62.300 0.449 0.000 1.038 283 V CB -1.039 30.902 31.823 0.198 0.000 0.651 283 V HN 0.510 nan 8.190 nan 0.000 0.450 284 A N -0.688 122.286 122.820 0.256 0.000 1.902 284 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 284 A C 2.165 179.872 177.584 0.204 0.000 1.181 284 A CA 2.227 54.377 52.037 0.189 0.000 0.623 284 A CB -0.516 18.537 19.000 0.088 0.000 0.818 284 A HN 0.527 nan 8.150 nan 0.000 0.443 285 Q N -0.310 119.588 119.800 0.163 0.000 2.172 285 Q HA 0.051 4.391 4.340 -0.000 0.000 0.200 285 Q C 1.908 177.963 176.000 0.091 0.000 0.964 285 Q CA 1.609 57.472 55.803 0.100 0.000 0.855 285 Q CB -0.822 27.949 28.738 0.055 0.000 0.918 285 Q HN 0.516 nan 8.270 nan 0.000 0.444 286 G N -0.858 108.035 108.800 0.156 0.000 2.418 286 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 286 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 286 G C 0.937 175.825 174.900 -0.021 0.000 1.158 286 G CA 0.560 45.623 45.100 -0.061 0.000 0.771 286 G HN 0.409 nan 8.290 nan 0.000 0.545 287 F N 0.827 120.924 119.950 0.246 0.000 2.604 287 F HA 0.257 4.784 4.527 -0.000 0.000 0.298 287 F C 2.183 178.018 175.800 0.058 0.000 1.131 287 F CA 1.046 59.156 58.000 0.183 0.000 1.457 287 F CB 0.614 39.705 39.000 0.152 0.000 1.095 287 F HN 0.353 nan 8.300 nan 0.000 0.574 288 G N -1.542 107.355 108.800 0.163 0.000 4.077 288 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.199 288 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.199 288 G C -0.010 174.911 174.900 0.035 0.000 1.302 288 G CA 0.109 45.252 45.100 0.071 0.000 0.918 288 G HN 0.310 nan 8.290 nan 0.000 0.369 289 S N -0.701 115.022 115.700 0.039 0.000 2.548 289 S HA 0.541 5.011 4.470 -0.000 0.000 0.278 289 S C 0.915 175.509 174.600 -0.011 0.000 1.150 289 S CA -0.169 58.027 58.200 -0.006 0.000 0.907 289 S CB 1.058 64.220 63.200 -0.063 0.000 1.108 289 S HN 0.532 nan 8.310 nan 0.000 0.459 290 L N 3.540 124.766 121.223 0.005 0.000 2.127 290 L HA 0.052 4.392 4.340 -0.000 0.000 0.211 290 L C 2.584 179.436 176.870 -0.029 0.000 1.089 290 L CA 1.627 56.483 54.840 0.026 0.000 0.757 290 L CB -0.546 41.558 42.059 0.075 0.000 0.899 290 L HN 0.889 nan 8.230 nan 0.000 0.434 291 G N -0.101 108.601 108.800 -0.164 0.000 2.708 291 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.210 291 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.210 291 G C 0.819 175.553 174.900 -0.277 0.000 1.141 291 G CA 0.112 44.940 45.100 -0.453 0.000 0.788 291 G HN 0.256 nan 8.290 nan 0.000 0.531 292 L N 0.317 121.436 121.223 -0.174 0.000 2.495 292 L HA 0.633 4.973 4.340 -0.000 0.000 0.248 292 L C -0.594 176.184 176.870 -0.153 0.000 1.229 292 L CA -0.408 54.319 54.840 -0.188 0.000 0.942 292 L CB 1.134 43.091 42.059 -0.169 0.000 1.242 292 L HN 0.051 nan 8.230 nan 0.000 0.484 293 M N 1.838 121.358 119.600 -0.134 0.000 2.325 293 M HA 0.366 4.846 4.480 -0.000 0.000 0.285 293 M C -0.376 175.893 176.300 -0.052 0.000 1.119 293 M CA -0.128 55.115 55.300 -0.094 0.000 0.959 293 M CB 2.281 34.858 32.600 -0.038 0.000 1.737 293 M HN 0.305 nan 8.290 nan 0.000 0.486 294 T N 0.163 114.698 114.554 -0.033 0.000 2.927 294 T HA 0.861 5.211 4.350 -0.000 0.000 0.281 294 T C -0.424 174.310 174.700 0.055 0.000 0.998 294 T CA -0.739 61.388 62.100 0.044 0.000 1.019 294 T CB 1.570 70.494 68.868 0.094 0.000 1.061 294 T HN 0.698 nan 8.240 nan 0.000 0.518 295 S N 0.945 116.693 115.700 0.080 0.000 2.668 295 S HA 0.615 5.085 4.470 -0.000 0.000 0.277 295 S C -1.403 173.254 174.600 0.096 0.000 1.170 295 S CA -0.899 57.345 58.200 0.074 0.000 0.994 295 S CB 0.410 63.634 63.200 0.041 0.000 1.051 295 S HN 0.863 nan 8.310 nan 0.000 0.484 296 I N 5.480 126.129 120.570 0.133 0.000 2.548 296 I HA 0.495 4.665 4.170 -0.000 0.000 0.287 296 I C -1.241 174.982 176.117 0.177 0.000 1.103 296 I CA -0.915 60.486 61.300 0.167 0.000 1.049 296 I CB 1.405 39.533 38.000 0.213 0.000 1.232 296 I HN 0.734 nan 8.210 nan 0.000 0.429 297 L N 8.528 129.825 121.223 0.123 0.000 2.290 297 L HA 0.600 4.940 4.340 -0.000 0.000 0.284 297 L C -1.321 175.617 176.870 0.112 0.000 1.078 297 L CA -0.292 54.587 54.840 0.064 0.000 0.815 297 L CB 1.163 43.226 42.059 0.007 0.000 1.162 297 L HN 0.404 nan 8.230 nan 0.000 0.435 298 V N 3.099 123.062 119.914 0.082 0.000 2.656 298 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 298 V C 0.187 176.237 176.094 -0.074 0.000 1.051 298 V CA -0.606 61.696 62.300 0.004 0.000 0.893 298 V CB 2.207 34.196 31.823 0.277 0.000 0.999 298 V HN 0.871 nan 8.190 nan 0.000 0.426 299 T N 1.822 116.247 114.554 -0.216 0.000 2.922 299 T HA 0.393 4.743 4.350 -0.000 0.000 0.285 299 T C -1.343 173.311 174.700 -0.076 0.000 1.005 299 T CA -1.783 60.241 62.100 -0.127 0.000 1.061 299 T CB 1.693 70.467 68.868 -0.156 0.000 1.007 299 T HN 0.533 nan 8.240 nan 0.000 0.502 300 P HA -0.105 nan 4.420 nan 0.000 0.220 300 P C 0.700 177.989 177.300 -0.018 0.000 1.148 300 P CA 1.181 64.297 63.100 0.027 0.000 0.803 300 P CB -0.071 31.661 31.700 0.055 0.000 0.782 301 D N -0.946 119.421 120.400 -0.055 0.000 2.363 301 D HA 0.044 4.684 4.640 -0.000 0.000 0.220 301 D C 1.499 177.770 176.300 -0.048 0.000 0.994 301 D CA 0.788 54.754 54.000 -0.057 0.000 0.890 301 D CB -1.224 39.540 40.800 -0.060 0.000 0.906 301 D HN 0.248 nan 8.370 nan 0.000 0.530 302 G N 0.425 109.177 108.800 -0.080 0.000 2.153 302 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.252 302 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.252 302 G C 0.904 175.778 174.900 -0.044 0.000 0.994 302 G CA 0.678 45.755 45.100 -0.039 0.000 0.698 302 G HN 0.499 nan 8.290 nan 0.000 0.521 303 K N -0.793 119.518 120.400 -0.148 0.000 2.367 303 K HA 0.164 4.484 4.320 -0.000 0.000 0.195 303 K C 0.465 176.995 176.600 -0.117 0.000 1.060 303 K CA 0.810 57.066 56.287 -0.052 0.000 1.022 303 K CB 0.749 33.232 32.500 -0.028 0.000 0.894 303 K HN 0.330 nan 8.250 nan 0.000 0.540 304 T N 0.938 115.254 114.554 -0.398 0.000 2.863 304 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 304 T C -0.952 173.347 174.700 -0.669 0.000 1.009 304 T CA -0.493 61.418 62.100 -0.315 0.000 0.989 304 T CB 1.072 69.834 68.868 -0.176 0.000 1.004 304 T HN -0.128 nan 8.240 nan 0.000 0.455 305 F N 0.812 120.787 119.950 0.042 0.000 2.619 305 F HA 0.511 5.038 4.527 -0.000 0.000 0.308 305 F C 0.017 175.833 175.800 0.027 0.000 1.097 305 F CA -0.910 57.118 58.000 0.045 0.000 0.953 305 F CB 2.092 41.124 39.000 0.054 0.000 1.287 305 F HN 0.438 nan 8.300 nan 0.000 0.446 306 E N 1.763 122.084 120.200 0.202 0.000 2.316 306 E HA 0.281 4.631 4.350 -0.000 0.000 0.254 306 E C -1.592 175.065 176.600 0.095 0.000 0.902 306 E CA -0.241 56.219 56.400 0.100 0.000 0.801 306 E CB 1.836 31.555 29.700 0.032 0.000 1.270 306 E HN 0.529 nan 8.360 nan 0.000 0.414 307 S N 4.186 119.929 115.700 0.073 0.000 2.452 307 S HA 0.215 4.685 4.470 -0.000 0.000 0.284 307 S C -0.529 174.095 174.600 0.041 0.000 1.171 307 S CA -0.511 57.728 58.200 0.065 0.000 1.064 307 S CB 0.491 63.719 63.200 0.046 0.000 0.967 307 S HN 0.550 nan 8.310 nan 0.000 0.484 308 E N 3.059 123.289 120.200 0.051 0.000 2.256 308 E HA 0.718 5.068 4.350 -0.000 0.000 0.267 308 E C -1.035 175.610 176.600 0.075 0.000 0.892 308 E CA -1.369 55.051 56.400 0.032 0.000 0.775 308 E CB 1.658 31.351 29.700 -0.011 0.000 1.207 308 E HN 0.493 nan 8.360 nan 0.000 0.420 309 A N 1.828 124.698 122.820 0.082 0.000 2.310 309 A HA 0.540 4.860 4.320 -0.000 0.000 0.300 309 A C 0.715 178.338 177.584 0.065 0.000 1.269 309 A CA 0.056 52.173 52.037 0.133 0.000 0.909 309 A CB 0.525 19.652 19.000 0.213 0.000 1.144 309 A HN 0.794 nan 8.150 nan 0.000 0.540 310 A N 1.990 124.855 122.820 0.075 0.000 1.975 310 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 310 A C 1.237 178.865 177.584 0.073 0.000 1.170 310 A CA 0.804 52.870 52.037 0.050 0.000 0.656 310 A CB -0.645 18.382 19.000 0.044 0.000 0.821 310 A HN 0.966 nan 8.150 nan 0.000 0.449 311 H N 1.486 120.557 119.070 0.000 0.000 3.444 311 H HA 0.322 4.878 4.556 -0.000 0.000 0.224 311 H C 1.077 176.394 175.328 -0.017 0.000 1.034 311 H CA -0.331 55.712 56.048 -0.009 0.000 1.416 311 H CB -0.876 28.882 29.762 -0.008 0.000 1.591 311 H HN 0.301 nan 8.280 nan 0.000 0.522 312 G N 3.785 112.459 108.800 -0.211 0.000 2.670 312 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.233 312 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.233 312 G C 0.066 174.749 174.900 -0.361 0.000 1.251 312 G CA 0.040 45.004 45.100 -0.227 0.000 0.849 312 G HN 0.685 nan 8.290 nan 0.000 0.588 313 T N -0.282 114.138 114.554 -0.224 0.000 2.884 313 T HA 0.339 4.689 4.350 -0.000 0.000 0.298 313 T C 0.168 174.792 174.700 -0.126 0.000 0.998 313 T CA -0.540 61.446 62.100 -0.189 0.000 1.124 313 T CB 0.539 69.321 68.868 -0.143 0.000 0.931 313 T HN 0.310 nan 8.240 nan 0.000 0.531 314 V N 6.483 126.353 119.914 -0.073 0.000 2.350 314 V HA 0.195 4.315 4.120 -0.000 0.000 0.276 314 V C 1.575 177.776 176.094 0.178 0.000 1.028 314 V CA -0.373 61.965 62.300 0.064 0.000 0.860 314 V CB 1.114 33.036 31.823 0.164 0.000 0.990 314 V HN 1.117 nan 8.190 nan 0.000 0.453 315 T N 4.081 118.727 114.554 0.154 0.000 2.881 315 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 315 T C 1.994 176.825 174.700 0.218 0.000 1.068 315 T CA 1.367 63.599 62.100 0.220 0.000 1.131 315 T CB -0.160 68.813 68.868 0.176 0.000 0.871 315 T HN 0.597 nan 8.240 nan 0.000 0.479 316 R N 0.496 121.095 120.500 0.165 0.000 2.080 316 R HA -0.138 4.202 4.340 -0.000 0.000 0.236 316 R C 2.300 178.618 176.300 0.032 0.000 1.137 316 R CA 1.862 57.993 56.100 0.051 0.000 0.943 316 R CB -0.527 29.738 30.300 -0.057 0.000 0.846 316 R HN 0.539 nan 8.270 nan 0.000 0.431 317 H N -1.229 117.912 119.070 0.117 0.000 2.389 317 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 317 H C 1.706 177.164 175.328 0.217 0.000 1.081 317 H CA 1.591 57.724 56.048 0.141 0.000 1.345 317 H CB -0.394 29.440 29.762 0.119 0.000 1.393 317 H HN 0.327 nan 8.280 nan 0.000 0.520 318 Y N 1.423 121.852 120.300 0.215 0.000 2.163 318 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 318 Y C 2.821 178.837 175.900 0.193 0.000 1.136 318 Y CA 1.307 59.516 58.100 0.181 0.000 1.147 318 Y CB 0.085 38.623 38.460 0.129 0.000 0.987 318 Y HN 0.013 nan 8.280 nan 0.000 0.509 319 R N 0.820 121.356 120.500 0.060 0.000 2.105 319 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 319 R C 2.041 178.316 176.300 -0.041 0.000 1.135 319 R CA 1.961 58.028 56.100 -0.055 0.000 0.967 319 R CB -0.126 30.189 30.300 0.024 0.000 0.861 319 R HN 0.320 nan 8.270 nan 0.000 0.442 320 K N -0.921 119.497 120.400 0.030 0.000 2.103 320 K HA -0.170 4.150 4.320 -0.000 0.000 0.204 320 K C 1.928 178.560 176.600 0.054 0.000 1.052 320 K CA 1.246 57.552 56.287 0.031 0.000 0.945 320 K CB -0.246 32.276 32.500 0.038 0.000 0.722 320 K HN 0.205 nan 8.250 nan 0.000 0.443 321 Y N 2.429 122.725 120.300 -0.007 0.000 2.181 321 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 321 Y C 2.348 178.212 175.900 -0.060 0.000 1.146 321 Y CA 1.526 59.633 58.100 0.013 0.000 1.164 321 Y CB 0.058 38.576 38.460 0.097 0.000 0.982 321 Y HN 0.048 nan 8.280 nan 0.000 0.515 322 Q N 0.508 120.266 119.800 -0.070 0.000 2.084 322 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 322 Q C 1.898 177.816 176.000 -0.136 0.000 0.978 322 Q CA 1.817 57.525 55.803 -0.158 0.000 0.844 322 Q CB -0.302 28.278 28.738 -0.262 0.000 0.898 322 Q HN 0.546 nan 8.270 nan 0.000 0.426 323 K N -0.792 119.544 120.400 -0.107 0.000 2.486 323 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 323 K C 0.945 177.489 176.600 -0.093 0.000 1.033 323 K CA 0.552 56.789 56.287 -0.082 0.000 1.004 323 K CB 0.280 32.748 32.500 -0.054 0.000 0.798 323 K HN 0.362 nan 8.250 nan 0.000 0.495 324 G N 2.030 110.744 108.800 -0.144 0.000 2.141 324 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.242 324 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.242 324 G C -0.506 174.338 174.900 -0.092 0.000 0.982 324 G CA -0.170 44.837 45.100 -0.155 0.000 0.662 324 G HN 0.379 nan 8.290 nan 0.000 0.527 325 E N 1.069 121.237 120.200 -0.054 0.000 2.301 325 E HA 0.414 4.764 4.350 -0.000 0.000 0.275 325 E C 0.723 177.343 176.600 0.033 0.000 1.030 325 E CA -0.331 56.066 56.400 -0.005 0.000 0.852 325 E CB 0.735 30.439 29.700 0.006 0.000 1.060 325 E HN 0.698 nan 8.360 nan 0.000 0.401 326 E N 1.594 121.828 120.200 0.056 0.000 2.398 326 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 326 E C -0.386 176.299 176.600 0.143 0.000 1.046 326 E CA -0.310 56.153 56.400 0.105 0.000 0.908 326 E CB 0.610 30.373 29.700 0.105 0.000 0.963 326 E HN 0.452 nan 8.360 nan 0.000 0.431 327 T N -0.800 113.872 114.554 0.196 0.000 2.930 327 T HA 0.448 4.798 4.350 -0.000 0.000 0.290 327 T C -0.186 174.631 174.700 0.194 0.000 1.052 327 T CA -1.034 61.200 62.100 0.223 0.000 1.017 327 T CB 1.772 70.827 68.868 0.311 0.000 1.137 327 T HN 0.343 nan 8.240 nan 0.000 0.511 328 S N 0.880 116.684 115.700 0.173 0.000 2.300 328 S HA 0.416 4.886 4.470 -0.000 0.000 0.172 328 S C -0.540 174.056 174.600 -0.006 0.000 1.484 328 S CA -0.566 57.657 58.200 0.038 0.000 1.265 328 S CB -0.361 62.726 63.200 -0.188 0.000 1.313 328 S HN 0.840 nan 8.310 nan 0.000 0.387 329 T N 3.018 117.571 114.554 -0.002 0.000 2.845 329 T HA 0.312 4.662 4.350 -0.000 0.000 0.288 329 T C 0.182 174.813 174.700 -0.116 0.000 0.980 329 T CA -0.387 61.615 62.100 -0.163 0.000 1.071 329 T CB 0.801 69.548 68.868 -0.202 0.000 0.941 329 T HN 0.577 nan 8.240 nan 0.000 0.487 330 N N 1.118 119.721 118.700 -0.162 0.000 2.508 330 N HA 0.136 4.876 4.740 -0.000 0.000 0.264 330 N C 0.712 176.186 175.510 -0.060 0.000 1.216 330 N CA -0.053 52.874 53.050 -0.205 0.000 0.943 330 N CB 0.599 38.921 38.487 -0.274 0.000 1.113 330 N HN 0.568 nan 8.380 nan 0.000 0.447 331 S N 1.407 117.103 115.700 -0.006 0.000 2.900 331 S HA 0.239 4.709 4.470 -0.000 0.000 0.253 331 S C 1.415 176.141 174.600 0.211 0.000 1.029 331 S CA -0.527 57.767 58.200 0.157 0.000 1.096 331 S CB -0.468 62.877 63.200 0.241 0.000 1.067 331 S HN 0.567 nan 8.310 nan 0.000 0.610 332 I N 2.025 122.671 120.570 0.128 0.000 2.226 332 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 332 I C 2.981 179.209 176.117 0.184 0.000 1.100 332 I CA 1.439 62.849 61.300 0.183 0.000 1.374 332 I CB -0.517 37.489 38.000 0.011 0.000 1.057 332 I HN 0.491 nan 8.210 nan 0.000 0.413 333 A N 0.139 123.006 122.820 0.078 0.000 1.902 333 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 333 A C 2.502 180.248 177.584 0.270 0.000 1.181 333 A CA 2.218 54.324 52.037 0.114 0.000 0.623 333 A CB -0.686 18.361 19.000 0.079 0.000 0.818 333 A HN 0.375 nan 8.150 nan 0.000 0.443 334 S N -0.312 115.577 115.700 0.315 0.000 2.368 334 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 334 S C 1.814 176.672 174.600 0.429 0.000 1.029 334 S CA 1.320 59.786 58.200 0.443 0.000 0.988 334 S CB -0.471 63.024 63.200 0.491 0.000 0.838 334 S HN 0.534 nan 8.310 nan 0.000 0.462 335 I N 0.415 121.195 120.570 0.349 0.000 2.163 335 I HA -0.216 3.954 4.170 -0.000 0.000 0.243 335 I C 1.847 178.123 176.117 0.266 0.000 1.085 335 I CA 1.401 62.860 61.300 0.265 0.000 1.347 335 I CB -0.350 37.786 38.000 0.227 0.000 1.044 335 I HN 0.213 nan 8.210 nan 0.000 0.408 336 F N 0.779 120.801 119.950 0.121 0.000 2.293 336 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 336 F C 2.506 178.366 175.800 0.101 0.000 1.086 336 F CA 1.058 59.108 58.000 0.082 0.000 1.375 336 F CB -0.784 38.246 39.000 0.050 0.000 1.045 336 F HN 0.000 nan 8.300 nan 0.000 0.516 337 A N -0.823 122.181 122.820 0.306 0.000 1.902 337 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 337 A C 2.023 179.657 177.584 0.083 0.000 1.181 337 A CA 1.521 53.674 52.037 0.193 0.000 0.623 337 A CB -1.320 17.835 19.000 0.258 0.000 0.818 337 A HN 0.494 nan 8.150 nan 0.000 0.443 338 W N 0.936 122.250 121.300 0.024 0.000 2.378 338 W HA -0.170 4.490 4.660 -0.000 0.000 0.313 338 W C 3.099 179.584 176.519 -0.056 0.000 1.197 338 W CA 2.292 59.604 57.345 -0.055 0.000 1.304 338 W CB -0.597 28.762 29.460 -0.168 0.000 1.148 338 W HN 0.464 nan 8.180 nan 0.000 0.494 339 S N 0.493 116.264 115.700 0.117 0.000 2.359 339 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 339 S C 1.943 176.515 174.600 -0.047 0.000 1.035 339 S CA 1.208 59.372 58.200 -0.060 0.000 1.018 339 S CB -0.590 62.422 63.200 -0.315 0.000 0.876 339 S HN 0.121 nan 8.310 nan 0.000 0.448 340 R N 1.555 122.041 120.500 -0.023 0.000 2.096 340 R HA 0.075 4.415 4.340 -0.000 0.000 0.235 340 R C 2.689 178.975 176.300 -0.024 0.000 1.127 340 R CA 1.391 57.482 56.100 -0.015 0.000 0.968 340 R CB -1.790 28.537 30.300 0.045 0.000 0.861 340 R HN 0.623 nan 8.270 nan 0.000 0.440 341 G N 0.862 109.664 108.800 0.003 0.000 2.394 341 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 341 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 341 G C 1.628 176.531 174.900 0.005 0.000 1.165 341 G CA 0.146 45.243 45.100 -0.005 0.000 0.784 341 G HN 0.180 nan 8.290 nan 0.000 0.535 342 L N -0.035 121.221 121.223 0.055 0.000 2.083 342 L HA 0.026 4.366 4.340 -0.000 0.000 0.209 342 L C 2.752 179.638 176.870 0.026 0.000 1.083 342 L CA 0.432 55.324 54.840 0.086 0.000 0.752 342 L CB -0.356 41.806 42.059 0.171 0.000 0.899 342 L HN 0.184 nan 8.230 nan 0.000 0.433 343 L N -0.220 120.991 121.223 -0.020 0.000 2.042 343 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 343 L C 2.770 179.575 176.870 -0.109 0.000 1.076 343 L CA 1.401 56.205 54.840 -0.060 0.000 0.749 343 L CB -0.210 41.796 42.059 -0.087 0.000 0.893 343 L HN 0.248 nan 8.230 nan 0.000 0.432 344 K N -0.238 120.055 120.400 -0.178 0.000 2.057 344 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 344 K C 2.098 178.603 176.600 -0.158 0.000 1.050 344 K CA 1.162 57.250 56.287 -0.331 0.000 0.935 344 K CB -0.439 31.711 32.500 -0.584 0.000 0.715 344 K HN 0.168 nan 8.250 nan 0.000 0.439 345 R N 0.790 121.259 120.500 -0.051 0.000 2.081 345 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 345 R C 2.250 178.561 176.300 0.018 0.000 1.131 345 R CA 1.955 58.068 56.100 0.021 0.000 0.960 345 R CB -1.107 29.225 30.300 0.053 0.000 0.856 345 R HN 0.294 nan 8.270 nan 0.000 0.436 346 G N 0.123 108.927 108.800 0.006 0.000 2.418 346 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 346 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 346 G C 1.133 176.033 174.900 -0.000 0.000 1.158 346 G CA 0.920 46.027 45.100 0.011 0.000 0.771 346 G HN 0.499 nan 8.290 nan 0.000 0.545 347 E N 0.198 120.381 120.200 -0.028 0.000 2.047 347 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 347 E C 2.574 179.179 176.600 0.008 0.000 0.987 347 E CA 0.572 56.957 56.400 -0.025 0.000 0.799 347 E CB -0.247 29.412 29.700 -0.068 0.000 0.752 347 E HN 0.375 nan 8.360 nan 0.000 0.449 348 L N 1.263 122.499 121.223 0.022 0.000 2.131 348 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 348 L C 1.591 178.495 176.870 0.057 0.000 1.092 348 L CA 0.896 55.776 54.840 0.068 0.000 0.759 348 L CB -0.207 41.921 42.059 0.115 0.000 0.903 348 L HN 0.059 nan 8.230 nan 0.000 0.435 349 D N -0.912 119.516 120.400 0.047 0.000 2.348 349 D HA -0.055 4.584 4.640 -0.000 0.000 0.211 349 D C 0.431 176.750 176.300 0.032 0.000 0.998 349 D CA 0.250 54.276 54.000 0.043 0.000 0.873 349 D CB -0.210 40.617 40.800 0.045 0.000 0.925 349 D HN 0.186 nan 8.370 nan 0.000 0.524 350 N N 0.492 119.208 118.700 0.025 0.000 2.726 350 N HA -0.166 4.574 4.740 -0.000 0.000 0.253 350 N C -1.376 174.145 175.510 0.019 0.000 1.059 350 N CA 0.583 53.645 53.050 0.019 0.000 0.701 350 N CB -1.620 36.878 38.487 0.020 0.000 0.899 350 N HN -0.107 nan 8.380 nan 0.000 0.548 351 T N 1.647 116.213 114.554 0.019 0.000 3.250 351 T HA 0.283 4.633 4.350 -0.000 0.000 0.391 351 T C -1.389 173.324 174.700 0.022 0.000 1.502 351 T CA -0.772 61.340 62.100 0.021 0.000 1.320 351 T CB 1.665 70.547 68.868 0.024 0.000 1.102 351 T HN 0.154 nan 8.240 nan 0.000 0.610 352 P HA -0.191 nan 4.420 nan 0.000 0.217 352 P C 1.527 178.846 177.300 0.030 0.000 1.148 352 P CA 0.974 64.085 63.100 0.018 0.000 0.828 352 P CB 0.248 31.957 31.700 0.014 0.000 0.783 353 A N 0.048 122.889 122.820 0.035 0.000 1.933 353 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 353 A C 2.425 180.058 177.584 0.081 0.000 1.175 353 A CA 1.082 53.150 52.037 0.051 0.000 0.628 353 A CB -1.518 17.506 19.000 0.039 0.000 0.814 353 A HN 0.175 nan 8.150 nan 0.000 0.444 354 L N -0.610 120.654 121.223 0.067 0.000 2.027 354 L HA -0.201 4.139 4.340 -0.000 0.000 0.206 354 L C 2.564 179.507 176.870 0.121 0.000 1.074 354 L CA 1.767 56.667 54.840 0.100 0.000 0.745 354 L CB -0.449 41.649 42.059 0.064 0.000 0.898 354 L HN 0.523 nan 8.230 nan 0.000 0.433 355 C N -0.098 119.236 119.300 0.058 0.000 2.413 355 C HA -0.179 4.281 4.460 -0.000 0.000 0.276 355 C C 2.742 177.738 174.990 0.010 0.000 1.248 355 C CA 1.143 60.173 59.018 0.019 0.000 1.742 355 C CB -0.737 27.002 27.740 -0.003 0.000 2.017 355 C HN 0.471 nan 8.230 nan 0.000 0.481 356 K N 0.938 121.358 120.400 0.033 0.000 2.057 356 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 356 K C 1.743 178.349 176.600 0.010 0.000 1.049 356 K CA 1.507 57.803 56.287 0.015 0.000 0.931 356 K CB -0.825 31.696 32.500 0.036 0.000 0.714 356 K HN 0.436 nan 8.250 nan 0.000 0.440 357 F N 0.852 120.763 119.950 -0.065 0.000 2.102 357 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 357 F C 1.914 177.638 175.800 -0.127 0.000 1.105 357 F CA 1.694 59.635 58.000 -0.098 0.000 1.239 357 F CB -0.825 38.128 39.000 -0.078 0.000 0.991 357 F HN 0.096 nan 8.300 nan 0.000 0.474 358 A N 0.610 123.330 122.820 -0.168 0.000 1.908 358 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 358 A C 2.128 179.503 177.584 -0.350 0.000 1.181 358 A CA 1.981 53.854 52.037 -0.274 0.000 0.627 358 A CB -0.989 17.954 19.000 -0.095 0.000 0.818 358 A HN 0.552 nan 8.150 nan 0.000 0.445 359 N N 0.471 119.023 118.700 -0.245 0.000 2.142 359 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 359 N C 1.818 177.168 175.510 -0.266 0.000 1.023 359 N CA 1.833 54.750 53.050 -0.222 0.000 0.852 359 N CB -0.525 37.882 38.487 -0.133 0.000 0.998 359 N HN 0.792 nan 8.380 nan 0.000 0.424 360 I N -1.469 118.918 120.570 -0.306 0.000 2.394 360 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 360 I C 2.309 178.179 176.117 -0.412 0.000 1.136 360 I CA 0.818 61.935 61.300 -0.306 0.000 1.425 360 I CB -0.482 37.357 38.000 -0.269 0.000 1.079 360 I HN -0.018 nan 8.210 nan 0.000 0.425 361 L N 1.262 122.115 121.223 -0.616 0.000 1.989 361 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 361 L C 2.770 179.376 176.870 -0.439 0.000 1.071 361 L CA 1.942 56.413 54.840 -0.614 0.000 0.749 361 L CB -0.262 41.355 42.059 -0.737 0.000 0.890 361 L HN 0.333 nan 8.230 nan 0.000 0.431 362 E N -1.009 118.895 120.200 -0.493 0.000 2.077 362 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 362 E C 2.218 178.704 176.600 -0.190 0.000 0.989 362 E CA 1.421 57.495 56.400 -0.544 0.000 0.800 362 E CB -0.099 29.183 29.700 -0.697 0.000 0.746 362 E HN 0.412 nan 8.360 nan 0.000 0.452 363 S N 0.568 116.164 115.700 -0.175 0.000 2.359 363 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 363 S C 2.154 176.709 174.600 -0.075 0.000 1.035 363 S CA 1.324 59.471 58.200 -0.089 0.000 1.018 363 S CB -0.194 62.944 63.200 -0.103 0.000 0.876 363 S HN 0.321 nan 8.310 nan 0.000 0.448 364 A N 0.455 123.195 122.820 -0.135 0.000 1.933 364 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 364 A C 2.385 179.916 177.584 -0.088 0.000 1.175 364 A CA 2.288 54.250 52.037 -0.125 0.000 0.628 364 A CB -1.560 17.326 19.000 -0.190 0.000 0.814 364 A HN 0.619 nan 8.150 nan 0.000 0.444 365 T N 0.532 115.049 114.554 -0.062 0.000 2.708 365 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 365 T C 1.819 176.604 174.700 0.143 0.000 1.037 365 T CA 1.468 63.591 62.100 0.038 0.000 1.146 365 T CB -0.374 68.593 68.868 0.165 0.000 0.865 365 T HN 0.376 nan 8.240 nan 0.000 0.435 366 L N 0.908 122.222 121.223 0.153 0.000 2.093 366 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 366 L C 2.395 179.319 176.870 0.091 0.000 1.085 366 L CA 1.319 56.244 54.840 0.142 0.000 0.755 366 L CB -0.752 41.389 42.059 0.138 0.000 0.904 366 L HN 0.374 nan 8.230 nan 0.000 0.435 367 N N -0.777 117.952 118.700 0.049 0.000 2.166 367 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 367 N C 1.644 177.175 175.510 0.036 0.000 1.019 367 N CA 1.549 54.616 53.050 0.028 0.000 0.856 367 N CB -0.009 38.476 38.487 -0.003 0.000 0.993 367 N HN 0.259 nan 8.380 nan 0.000 0.426 368 T N 0.380 114.952 114.554 0.030 0.000 2.788 368 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 368 T C 2.078 176.856 174.700 0.129 0.000 1.044 368 T CA 0.788 62.906 62.100 0.031 0.000 1.139 368 T CB -0.127 68.689 68.868 -0.086 0.000 0.867 368 T HN 0.018 nan 8.240 nan 0.000 0.454 369 V N 1.080 121.108 119.914 0.189 0.000 2.302 369 V HA -0.128 3.992 4.120 -0.000 0.000 0.243 369 V C 2.469 178.628 176.094 0.108 0.000 1.036 369 V CA 1.514 63.929 62.300 0.192 0.000 1.020 369 V CB -0.518 31.411 31.823 0.177 0.000 0.657 369 V HN 0.474 nan 8.190 nan 0.000 0.453 370 Q N -0.541 119.308 119.800 0.082 0.000 2.013 370 Q HA -0.168 4.172 4.340 -0.000 0.000 0.195 370 Q C 2.322 178.350 176.000 0.047 0.000 0.974 370 Q CA 1.248 57.085 55.803 0.057 0.000 0.826 370 Q CB -0.276 28.491 28.738 0.048 0.000 0.895 370 Q HN 0.442 nan 8.270 nan 0.000 0.448 371 Q N 1.014 120.838 119.800 0.040 0.000 2.124 371 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 371 Q C 0.869 176.887 176.000 0.030 0.000 0.977 371 Q CA 1.698 57.519 55.803 0.029 0.000 0.850 371 Q CB 0.151 28.901 28.738 0.020 0.000 0.901 371 Q HN 0.316 nan 8.270 nan 0.000 0.429 372 D N -2.486 117.936 120.400 0.037 0.000 2.389 372 D HA 0.173 4.813 4.640 -0.000 0.000 0.206 372 D C 0.830 177.161 176.300 0.052 0.000 1.055 372 D CA 0.827 54.849 54.000 0.037 0.000 0.856 372 D CB 0.562 41.380 40.800 0.029 0.000 0.957 372 D HN 0.397 nan 8.370 nan 0.000 0.509 373 G N 1.703 110.543 108.800 0.066 0.000 2.168 373 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 373 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 373 G C 0.361 175.323 174.900 0.103 0.000 0.977 373 G CA 0.024 45.168 45.100 0.074 0.000 0.659 373 G HN 0.369 nan 8.290 nan 0.000 0.533 374 I N 1.808 122.457 120.570 0.132 0.000 2.379 374 I HA 0.536 4.706 4.170 -0.000 0.000 0.290 374 I C 0.925 177.230 176.117 0.314 0.000 1.063 374 I CA 0.086 61.499 61.300 0.189 0.000 1.351 374 I CB 0.451 38.545 38.000 0.158 0.000 1.410 374 I HN 0.409 nan 8.210 nan 0.000 0.505 375 M N 3.954 123.703 119.600 0.248 0.000 2.924 375 M HA 0.590 5.070 4.480 -0.000 0.000 0.271 375 M C -0.613 175.717 176.300 0.050 0.000 1.280 375 M CA -0.858 54.508 55.300 0.110 0.000 0.813 375 M CB 2.138 34.753 32.600 0.026 0.000 1.658 375 M HN 0.370 nan 8.290 nan 0.000 0.467 376 T N -2.247 112.203 114.554 -0.174 0.000 2.897 376 T HA 0.368 4.718 4.350 -0.000 0.000 0.278 376 T C 0.767 175.360 174.700 -0.178 0.000 0.981 376 T CA -0.588 61.425 62.100 -0.145 0.000 0.973 376 T CB 2.045 70.751 68.868 -0.270 0.000 1.092 376 T HN 0.924 nan 8.240 nan 0.000 0.543 377 K N 0.867 120.964 120.400 -0.506 0.000 2.000 377 K HA -0.274 4.046 4.320 -0.000 0.000 0.218 377 K C 1.943 178.398 176.600 -0.242 0.000 1.053 377 K CA 2.560 58.414 56.287 -0.721 0.000 0.946 377 K CB -0.738 31.182 32.500 -0.967 0.000 0.723 377 K HN 0.843 nan 8.250 nan 0.000 0.446 378 D N 0.895 121.178 120.400 -0.196 0.000 2.157 378 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 378 D C 2.170 178.415 176.300 -0.092 0.000 1.004 378 D CA 1.701 55.631 54.000 -0.116 0.000 0.854 378 D CB -0.674 40.050 40.800 -0.125 0.000 0.936 378 D HN 0.387 nan 8.370 nan 0.000 0.446 379 L N 0.759 121.914 121.223 -0.113 0.000 2.005 379 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 379 L C 3.111 179.972 176.870 -0.016 0.000 1.072 379 L CA 1.228 56.022 54.840 -0.076 0.000 0.744 379 L CB -0.659 41.337 42.059 -0.105 0.000 0.895 379 L HN 0.082 nan 8.230 nan 0.000 0.433 380 A N 0.190 123.025 122.820 0.024 0.000 1.892 380 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 380 A C 2.186 179.812 177.584 0.070 0.000 1.188 380 A CA 1.970 54.057 52.037 0.083 0.000 0.631 380 A CB -0.902 18.217 19.000 0.199 0.000 0.822 380 A HN 0.351 nan 8.150 nan 0.000 0.447 381 L N -0.649 120.612 121.223 0.063 0.000 2.265 381 L HA 0.002 4.342 4.340 -0.000 0.000 0.215 381 L C 2.377 179.259 176.870 0.020 0.000 1.117 381 L CA 1.862 56.730 54.840 0.048 0.000 0.782 381 L CB -0.512 41.565 42.059 0.031 0.000 0.914 381 L HN 0.340 nan 8.230 nan 0.000 0.441 382 A N -2.358 120.465 122.820 0.005 0.000 2.081 382 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 382 A C 1.870 179.456 177.584 0.003 0.000 1.158 382 A CA 0.813 52.848 52.037 -0.004 0.000 0.724 382 A CB -0.851 18.137 19.000 -0.020 0.000 0.826 382 A HN 0.495 nan 8.150 nan 0.000 0.463 383 C N 0.083 119.390 119.300 0.012 0.000 2.396 383 C HA 0.475 4.935 4.460 -0.000 0.000 0.334 383 C C 1.834 176.835 174.990 0.018 0.000 1.313 383 C CA 0.052 59.079 59.018 0.015 0.000 1.719 383 C CB -1.577 26.175 27.740 0.021 0.000 1.893 383 C HN 0.958 nan 8.230 nan 0.000 0.589 384 G N 1.877 110.688 108.800 0.017 0.000 2.155 384 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 384 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 384 G C -0.284 174.631 174.900 0.025 0.000 0.983 384 G CA 0.013 45.123 45.100 0.017 0.000 0.676 384 G HN 0.729 nan 8.290 nan 0.000 0.528 385 N N 0.136 118.859 118.700 0.038 0.000 2.469 385 N HA 0.445 5.185 4.740 -0.000 0.000 0.253 385 N C 0.454 176.007 175.510 0.071 0.000 0.970 385 N CA -0.612 52.466 53.050 0.048 0.000 0.940 385 N CB 0.781 39.301 38.487 0.055 0.000 1.128 385 N HN 0.153 nan 8.380 nan 0.000 0.503 386 N N 0.795 119.531 118.700 0.059 0.000 2.388 386 N HA -0.080 4.660 4.740 -0.000 0.000 0.176 386 N C -0.067 175.489 175.510 0.078 0.000 1.062 386 N CA 0.177 53.273 53.050 0.076 0.000 0.895 386 N CB 0.271 38.788 38.487 0.050 0.000 1.018 386 N HN 0.640 nan 8.380 nan 0.000 0.456 387 E N 1.419 121.638 120.200 0.033 0.000 2.436 387 E HA -0.095 4.255 4.350 -0.000 0.000 0.262 387 E C 0.581 177.125 176.600 -0.092 0.000 1.063 387 E CA -0.003 56.387 56.400 -0.017 0.000 0.944 387 E CB 1.130 30.811 29.700 -0.032 0.000 0.950 387 E HN 0.019 nan 8.360 nan 0.000 0.444 388 R N 1.787 122.172 120.500 -0.193 0.000 2.075 388 R HA -0.087 4.253 4.340 -0.000 0.000 0.226 388 R C 2.005 177.915 176.300 -0.651 0.000 1.114 388 R CA 1.544 57.321 56.100 -0.539 0.000 0.972 388 R CB -0.884 29.232 30.300 -0.308 0.000 0.869 388 R HN 0.718 nan 8.270 nan 0.000 0.437 389 S N -0.244 115.273 115.700 -0.304 0.000 2.584 389 S HA -0.007 4.463 4.470 -0.000 0.000 0.240 389 S C 1.603 176.107 174.600 -0.161 0.000 0.975 389 S CA 0.798 58.876 58.200 -0.204 0.000 0.949 389 S CB -0.070 63.066 63.200 -0.106 0.000 0.761 389 S HN 0.335 nan 8.310 nan 0.000 0.536 390 A N 0.142 122.851 122.820 -0.186 0.000 2.238 390 A HA 0.467 4.787 4.320 -0.000 0.000 0.210 390 A C 0.460 178.079 177.584 0.059 0.000 1.179 390 A CA -0.112 51.901 52.037 -0.039 0.000 0.827 390 A CB -0.266 18.746 19.000 0.021 0.000 0.856 390 A HN 0.823 nan 8.150 nan 0.000 0.488 391 Y N -3.155 117.164 120.300 0.033 0.000 2.644 391 Y HA 0.672 5.222 4.550 -0.000 0.000 0.338 391 Y C -0.586 175.347 175.900 0.055 0.000 1.119 391 Y CA -1.799 56.324 58.100 0.039 0.000 1.060 391 Y CB 0.659 39.134 38.460 0.025 0.000 1.294 391 Y HN 0.297 nan 8.280 nan 0.000 0.472 392 V N -2.099 118.058 119.914 0.406 0.000 3.181 392 V HA 0.757 4.876 4.120 -0.000 0.000 0.314 392 V C -0.100 176.187 176.094 0.321 0.000 1.173 392 V CA -0.917 61.564 62.300 0.303 0.000 1.052 392 V CB 1.240 33.194 31.823 0.218 0.000 1.123 392 V HN 0.963 nan 8.190 nan 0.000 0.454 393 T N 0.983 115.682 114.554 0.241 0.000 2.860 393 T HA 0.206 4.556 4.350 -0.000 0.000 0.299 393 T C 1.410 176.233 174.700 0.206 0.000 1.045 393 T CA 0.637 62.863 62.100 0.211 0.000 1.071 393 T CB 0.989 69.962 68.868 0.176 0.000 0.985 393 T HN 0.954 nan 8.240 nan 0.000 0.537 394 T N 2.292 116.957 114.554 0.184 0.000 2.665 394 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 394 T C 1.831 176.661 174.700 0.215 0.000 1.035 394 T CA 1.607 63.816 62.100 0.183 0.000 1.151 394 T CB -0.239 68.725 68.868 0.159 0.000 0.862 394 T HN 0.616 nan 8.240 nan 0.000 0.438 395 E N 0.851 121.164 120.200 0.189 0.000 2.152 395 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 395 E C 2.278 178.960 176.600 0.136 0.000 0.983 395 E CA 0.730 57.224 56.400 0.157 0.000 0.818 395 E CB -0.128 29.662 29.700 0.150 0.000 0.758 395 E HN 0.569 nan 8.360 nan 0.000 0.467 396 E N -0.212 120.081 120.200 0.155 0.000 2.106 396 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 396 E C 1.666 178.353 176.600 0.145 0.000 0.984 396 E CA 0.741 57.220 56.400 0.133 0.000 0.806 396 E CB -0.153 29.632 29.700 0.142 0.000 0.750 396 E HN 0.218 nan 8.360 nan 0.000 0.458 397 F N 1.451 121.439 119.950 0.064 0.000 2.102 397 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 397 F C 1.873 177.696 175.800 0.037 0.000 1.105 397 F CA 1.309 59.340 58.000 0.052 0.000 1.239 397 F CB -0.235 38.797 39.000 0.054 0.000 0.991 397 F HN -0.085 nan 8.300 nan 0.000 0.474 398 L N -0.005 121.219 121.223 0.002 0.000 2.042 398 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 398 L C 2.172 178.960 176.870 -0.137 0.000 1.076 398 L CA 1.545 56.320 54.840 -0.109 0.000 0.749 398 L CB -0.858 41.222 42.059 0.034 0.000 0.893 398 L HN 0.118 nan 8.230 nan 0.000 0.432 399 D N 0.009 120.372 120.400 -0.061 0.000 2.178 399 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 399 D C 2.193 178.440 176.300 -0.089 0.000 0.974 399 D CA 1.391 55.361 54.000 -0.050 0.000 0.841 399 D CB 0.077 40.873 40.800 -0.005 0.000 0.953 399 D HN 0.335 nan 8.370 nan 0.000 0.478 400 A N 0.650 123.392 122.820 -0.131 0.000 1.873 400 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 400 A C 2.542 180.000 177.584 -0.210 0.000 1.186 400 A CA 1.036 52.986 52.037 -0.144 0.000 0.616 400 A CB -0.729 18.190 19.000 -0.135 0.000 0.823 400 A HN 0.128 nan 8.150 nan 0.000 0.442 401 V N 0.327 120.025 119.914 -0.360 0.000 2.343 401 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 401 V C 2.553 178.523 176.094 -0.205 0.000 1.051 401 V CA 2.377 64.475 62.300 -0.336 0.000 1.036 401 V CB -0.757 30.789 31.823 -0.462 0.000 0.654 401 V HN 0.816 nan 8.190 nan 0.000 0.451 402 E N 0.617 120.722 120.200 -0.158 0.000 2.058 402 E HA -0.319 4.031 4.350 -0.000 0.000 0.194 402 E C 2.343 178.912 176.600 -0.051 0.000 0.997 402 E CA 1.896 58.251 56.400 -0.075 0.000 0.801 402 E CB -0.222 29.458 29.700 -0.034 0.000 0.746 402 E HN 0.559 nan 8.360 nan 0.000 0.450 403 K N 0.395 120.758 120.400 -0.061 0.000 2.103 403 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 403 K C 2.386 178.954 176.600 -0.052 0.000 1.048 403 K CA 1.491 57.752 56.287 -0.044 0.000 0.930 403 K CB -0.083 32.391 32.500 -0.043 0.000 0.716 403 K HN 0.022 nan 8.250 nan 0.000 0.444 404 R N 0.224 120.675 120.500 -0.082 0.000 2.161 404 R HA -0.049 4.291 4.340 -0.000 0.000 0.213 404 R C 2.301 178.540 176.300 -0.102 0.000 1.055 404 R CA 0.464 56.515 56.100 -0.083 0.000 0.996 404 R CB -0.071 30.173 30.300 -0.093 0.000 0.901 404 R HN 0.162 nan 8.270 nan 0.000 0.456 405 L N 1.310 122.452 121.223 -0.135 0.000 2.046 405 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 405 L C 2.246 179.032 176.870 -0.140 0.000 1.077 405 L CA 1.877 56.596 54.840 -0.202 0.000 0.747 405 L CB -0.580 41.300 42.059 -0.298 0.000 0.896 405 L HN 0.189 nan 8.230 nan 0.000 0.432 406 Q N -0.547 119.229 119.800 -0.040 0.000 2.119 406 Q HA -0.274 4.066 4.340 -0.000 0.000 0.201 406 Q C 2.330 178.319 176.000 -0.019 0.000 0.972 406 Q CA 1.947 57.764 55.803 0.024 0.000 0.847 406 Q CB -0.111 28.657 28.738 0.049 0.000 0.903 406 Q HN 0.591 nan 8.270 nan 0.000 0.433 407 K N 0.380 120.763 120.400 -0.028 0.000 2.002 407 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 407 K C 1.689 178.279 176.600 -0.017 0.000 1.048 407 K CA 1.781 58.056 56.287 -0.019 0.000 0.930 407 K CB 0.001 32.488 32.500 -0.023 0.000 0.714 407 K HN 0.234 nan 8.250 nan 0.000 0.438 408 E N 0.167 120.343 120.200 -0.041 0.000 2.274 408 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 408 E C 1.862 178.446 176.600 -0.027 0.000 0.996 408 E CA 0.731 57.106 56.400 -0.041 0.000 0.840 408 E CB 0.054 29.710 29.700 -0.074 0.000 0.772 408 E HN 0.428 nan 8.360 nan 0.000 0.491 409 I N 0.829 121.385 120.570 -0.025 0.000 2.761 409 I HA -0.178 3.992 4.170 -0.000 0.000 0.261 409 I C 2.038 178.202 176.117 0.079 0.000 1.198 409 I CA 0.671 61.983 61.300 0.020 0.000 1.482 409 I CB 0.008 38.024 38.000 0.026 0.000 1.100 409 I HN 0.019 nan 8.210 nan 0.000 0.445 410 K N 0.275 120.715 120.400 0.067 0.000 1.980 410 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 410 K C 1.482 178.155 176.600 0.121 0.000 1.043 410 K CA 0.806 57.176 56.287 0.138 0.000 0.938 410 K CB -0.268 32.293 32.500 0.101 0.000 0.724 410 K HN 0.100 nan 8.250 nan 0.000 0.438 411 S N 0.000 115.741 115.700 0.068 0.000 2.498 411 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 411 S CA 0.000 58.229 58.200 0.048 0.000 1.107 411 S CB 0.000 63.216 63.200 0.027 0.000 0.593 411 S HN 0.000 nan 8.310 nan 0.000 0.517