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 2a4a_1_B DATA FIRST_RESID 3 DATA SEQUENCE NYTEKFAAWS VICLTDHTFL DENGTEDDIR ELCNESVKTC PFAAAVCVYP DATA SEQUENCE KFVKFINEKI KQEINPFKPK IACVINFPYG TDSMEKVLND TEKALDDGAD DATA SEQUENCE EIDLVINYKK IIENTDEGLK EATKLTQSVK KLLTNKILKV IIEVGELKTE DATA SEQUENCE DLIIKTTLAV LNGNADFIKT STGKVQINAT PSSVEYIIKA IKEYIKNNPE DATA SEQUENCE KNNKIGLKVS GGISDLNTAS HYILLARRFL XXXXXXXXXF RIGSSSLVIK DATA SEQUENCE LRKVIS 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.418 175.510 -0.154 0.000 1.280 3 N CA 0.000 52.948 53.050 -0.170 0.000 0.885 3 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 4 Y N 0.631 120.956 120.300 0.042 0.000 2.293 4 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 4 Y C 2.384 178.344 175.900 0.101 0.000 1.137 4 Y CA 1.448 59.579 58.100 0.052 0.000 1.202 4 Y CB -0.268 38.197 38.460 0.007 0.000 0.990 4 Y HN 0.350 nan 8.280 nan 0.000 0.537 5 T N -0.304 114.384 114.554 0.224 0.000 2.684 5 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 5 T C 1.797 176.616 174.700 0.197 0.000 1.036 5 T CA 1.758 63.987 62.100 0.215 0.000 1.148 5 T CB -0.219 68.733 68.868 0.140 0.000 0.863 5 T HN 0.427 nan 8.240 nan 0.000 0.436 6 E N 0.687 120.961 120.200 0.123 0.000 2.072 6 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 6 E C 2.230 178.900 176.600 0.116 0.000 0.985 6 E CA 0.946 57.398 56.400 0.087 0.000 0.801 6 E CB 0.046 29.773 29.700 0.045 0.000 0.750 6 E HN 0.417 nan 8.360 nan 0.000 0.452 7 K N -0.105 120.386 120.400 0.152 0.000 2.097 7 K HA -0.155 4.165 4.320 -0.001 0.000 0.206 7 K C 2.019 178.796 176.600 0.296 0.000 1.049 7 K CA 1.195 57.605 56.287 0.205 0.000 0.933 7 K CB -0.279 32.351 32.500 0.216 0.000 0.717 7 K HN 0.121 nan 8.250 nan 0.000 0.442 8 F N 1.906 121.935 119.950 0.132 0.000 2.102 8 F HA -0.151 4.375 4.527 -0.001 0.000 0.298 8 F C 2.147 178.026 175.800 0.132 0.000 1.105 8 F CA 1.265 59.322 58.000 0.095 0.000 1.239 8 F CB -0.690 38.330 39.000 0.033 0.000 0.991 8 F HN -0.033 nan 8.300 nan 0.000 0.474 9 A N 0.732 123.473 122.820 -0.132 0.000 1.877 9 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 9 A C 2.496 180.038 177.584 -0.070 0.000 1.186 9 A CA 2.151 54.061 52.037 -0.212 0.000 0.620 9 A CB -1.664 17.289 19.000 -0.078 0.000 0.822 9 A HN 0.552 nan 8.150 nan 0.000 0.443 10 A N -1.242 121.599 122.820 0.035 0.000 1.883 10 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 10 A C 2.096 179.732 177.584 0.087 0.000 1.186 10 A CA 1.605 53.676 52.037 0.058 0.000 0.624 10 A CB -0.966 18.078 19.000 0.074 0.000 0.822 10 A HN 0.848 nan 8.150 nan 0.000 0.444 11 W N 1.380 122.656 121.300 -0.040 0.000 2.333 11 W HA -0.172 4.488 4.660 -0.001 0.000 0.316 11 W C 2.246 178.722 176.519 -0.072 0.000 1.215 11 W CA 2.150 59.477 57.345 -0.029 0.000 1.278 11 W CB -0.794 28.686 29.460 0.033 0.000 1.154 11 W HN 0.402 nan 8.180 nan 0.000 0.486 12 S N 0.485 116.289 115.700 0.173 0.000 2.382 12 S HA -0.175 4.294 4.470 -0.001 0.000 0.228 12 S C 1.870 176.483 174.600 0.022 0.000 1.027 12 S CA 1.607 59.829 58.200 0.037 0.000 0.991 12 S CB -0.664 62.398 63.200 -0.231 0.000 0.823 12 S HN 0.105 nan 8.310 nan 0.000 0.469 13 V N 2.045 121.961 119.914 0.004 0.000 2.358 13 V HA -0.120 4.000 4.120 -0.001 0.000 0.246 13 V C 2.057 178.163 176.094 0.021 0.000 1.047 13 V CA 1.306 63.623 62.300 0.028 0.000 1.035 13 V CB -0.655 31.186 31.823 0.030 0.000 0.658 13 V HN 0.444 nan 8.190 nan 0.000 0.452 14 I N -0.224 120.331 120.570 -0.026 0.000 2.151 14 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 14 I C 2.500 178.588 176.117 -0.049 0.000 1.080 14 I CA 1.697 62.954 61.300 -0.071 0.000 1.339 14 I CB -0.571 37.330 38.000 -0.166 0.000 1.039 14 I HN 0.357 nan 8.210 nan 0.000 0.409 15 C N 0.501 119.780 119.300 -0.035 0.000 2.409 15 C HA -0.106 4.354 4.460 -0.001 0.000 0.284 15 C C 2.323 177.338 174.990 0.042 0.000 1.354 15 C CA 0.640 59.661 59.018 0.005 0.000 1.787 15 C CB -1.218 26.553 27.740 0.052 0.000 1.900 15 C HN 0.472 nan 8.230 nan 0.000 0.520 16 L N -0.616 120.645 121.223 0.064 0.000 2.640 16 L HA 0.108 4.447 4.340 -0.001 0.000 0.230 16 L C 0.522 177.434 176.870 0.070 0.000 1.123 16 L CA 0.338 55.244 54.840 0.110 0.000 0.900 16 L CB -0.276 41.908 42.059 0.210 0.000 1.146 16 L HN 0.153 nan 8.230 nan 0.000 0.484 17 T N -0.116 114.458 114.554 0.034 0.000 2.799 17 T HA 0.208 4.557 4.350 -0.001 0.000 0.286 17 T C -0.409 174.292 174.700 0.001 0.000 0.973 17 T CA -0.483 61.627 62.100 0.016 0.000 1.035 17 T CB 1.388 70.269 68.868 0.022 0.000 0.932 17 T HN -0.100 nan 8.240 nan 0.000 0.469 18 D N 2.445 122.830 120.400 -0.024 0.000 2.352 18 D HA 0.116 4.756 4.640 -0.001 0.000 0.245 18 D C 0.022 176.350 176.300 0.048 0.000 1.224 18 D CA -0.186 53.801 54.000 -0.023 0.000 0.879 18 D CB 0.176 40.921 40.800 -0.092 0.000 1.057 18 D HN 0.447 nan 8.370 nan 0.000 0.491 19 H N 1.451 120.501 119.070 -0.033 0.000 2.819 19 H HA 0.263 4.819 4.556 -0.001 0.000 0.303 19 H C -0.549 174.783 175.328 0.007 0.000 1.058 19 H CA 0.156 56.200 56.048 -0.008 0.000 1.471 19 H CB 0.308 30.071 29.762 0.001 0.000 1.480 19 H HN 0.052 nan 8.280 nan 0.000 0.517 20 T N 6.247 120.677 114.554 -0.207 0.000 2.829 20 T HA 0.352 4.701 4.350 -0.001 0.000 0.280 20 T C -1.174 173.450 174.700 -0.128 0.000 0.999 20 T CA -0.543 61.465 62.100 -0.153 0.000 0.983 20 T CB 0.691 69.493 68.868 -0.111 0.000 0.968 20 T HN 0.462 nan 8.240 nan 0.000 0.446 21 F N 3.392 123.211 119.950 -0.219 0.000 2.612 21 F HA 0.544 5.071 4.527 -0.001 0.000 0.332 21 F C -0.725 175.027 175.800 -0.079 0.000 1.167 21 F CA -0.941 56.967 58.000 -0.154 0.000 0.970 21 F CB 0.840 39.735 39.000 -0.176 0.000 1.234 21 F HN 0.443 nan 8.300 nan 0.000 0.453 22 L N 4.498 125.399 121.223 -0.536 0.000 3.439 22 L HA 0.247 4.586 4.340 -0.001 0.000 0.313 22 L C -0.714 176.048 176.870 -0.181 0.000 1.292 22 L CA -0.314 54.361 54.840 -0.276 0.000 1.020 22 L CB 0.216 42.082 42.059 -0.322 0.000 1.424 22 L HN 0.416 nan 8.230 nan 0.000 0.612 23 D N 0.858 120.866 120.400 -0.653 0.000 2.425 23 D HA 0.039 4.678 4.640 -0.001 0.000 0.247 23 D C 1.033 177.298 176.300 -0.058 0.000 1.147 23 D CA 0.123 53.914 54.000 -0.349 0.000 0.879 23 D CB 1.536 42.056 40.800 -0.467 0.000 1.179 23 D HN 0.029 nan 8.370 nan 0.000 0.456 24 E N 1.094 121.305 120.200 0.018 0.000 2.204 24 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 24 E C 0.826 177.437 176.600 0.019 0.000 0.990 24 E CA 0.809 57.202 56.400 -0.013 0.000 0.821 24 E CB -0.131 29.558 29.700 -0.018 0.000 0.750 24 E HN 0.367 nan 8.360 nan 0.000 0.477 25 N N 0.247 118.981 118.700 0.057 0.000 2.567 25 N HA 0.046 4.786 4.740 -0.001 0.000 0.195 25 N C 0.197 175.812 175.510 0.175 0.000 1.242 25 N CA 0.488 53.591 53.050 0.089 0.000 0.884 25 N CB 0.239 38.772 38.487 0.078 0.000 1.007 25 N HN 0.093 nan 8.380 nan 0.000 0.450 26 G N 0.107 109.079 108.800 0.286 0.000 2.432 26 G HA2 0.254 4.214 3.960 -0.001 0.000 0.239 26 G HA3 0.254 4.214 3.960 -0.001 0.000 0.239 26 G C 0.336 175.435 174.900 0.332 0.000 1.291 26 G CA -0.106 45.276 45.100 0.470 0.000 0.863 26 G HN 0.208 nan 8.290 nan 0.000 0.560 27 T N -0.967 113.620 114.554 0.056 0.000 2.888 27 T HA 0.436 4.785 4.350 -0.001 0.000 0.288 27 T C 0.842 175.301 174.700 -0.402 0.000 1.063 27 T CA -0.679 61.404 62.100 -0.030 0.000 1.010 27 T CB 2.155 70.985 68.868 -0.063 0.000 1.214 27 T HN 0.429 nan 8.240 nan 0.000 0.533 28 E N 0.094 120.072 120.200 -0.370 0.000 2.265 28 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 28 E C 1.274 177.622 176.600 -0.419 0.000 0.996 28 E CA 1.093 57.075 56.400 -0.698 0.000 0.832 28 E CB 0.003 29.150 29.700 -0.921 0.000 0.756 28 E HN 0.567 nan 8.360 nan 0.000 0.491 29 D N 1.054 121.283 120.400 -0.284 0.000 2.117 29 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 29 D C 1.412 177.542 176.300 -0.282 0.000 0.982 29 D CA 0.931 54.811 54.000 -0.199 0.000 0.828 29 D CB -0.162 40.553 40.800 -0.142 0.000 0.967 29 D HN 0.220 nan 8.370 nan 0.000 0.464 30 D N 0.959 121.098 120.400 -0.436 0.000 2.117 30 D HA -0.120 4.519 4.640 -0.001 0.000 0.197 30 D C 2.190 178.045 176.300 -0.742 0.000 0.987 30 D CA 0.551 54.116 54.000 -0.725 0.000 0.829 30 D CB 0.071 40.144 40.800 -1.213 0.000 0.961 30 D HN 0.202 nan 8.370 nan 0.000 0.460 31 I N 0.963 121.133 120.570 -0.668 0.000 2.353 31 I HA -0.145 4.024 4.170 -0.001 0.000 0.248 31 I C 2.536 178.554 176.117 -0.165 0.000 1.119 31 I CA 0.649 61.677 61.300 -0.454 0.000 1.417 31 I CB -0.922 36.746 38.000 -0.555 0.000 1.078 31 I HN -0.027 nan 8.210 nan 0.000 0.421 32 R N 1.128 121.585 120.500 -0.073 0.000 2.073 32 R HA -0.232 4.107 4.340 -0.001 0.000 0.234 32 R C 2.271 178.523 176.300 -0.080 0.000 1.134 32 R CA 1.776 57.864 56.100 -0.020 0.000 0.952 32 R CB -0.100 30.219 30.300 0.032 0.000 0.850 32 R HN 0.140 nan 8.270 nan 0.000 0.433 33 E N 0.681 120.805 120.200 -0.126 0.000 2.077 33 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 33 E C 1.846 178.411 176.600 -0.058 0.000 0.989 33 E CA 1.308 57.649 56.400 -0.098 0.000 0.800 33 E CB -0.395 29.224 29.700 -0.134 0.000 0.746 33 E HN 0.334 nan 8.360 nan 0.000 0.452 34 L N -0.098 121.051 121.223 -0.123 0.000 1.990 34 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 34 L C 2.373 179.301 176.870 0.097 0.000 1.072 34 L CA 2.088 56.896 54.840 -0.053 0.000 0.755 34 L CB -0.733 41.215 42.059 -0.184 0.000 0.889 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 C N -0.089 119.236 119.300 0.041 0.000 2.440 35 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 35 C C 2.536 177.609 174.990 0.140 0.000 1.295 35 C CA 0.815 59.910 59.018 0.127 0.000 1.738 35 C CB -1.462 26.226 27.740 -0.086 0.000 1.987 35 C HN 0.643 nan 8.230 nan 0.000 0.492 36 N N 1.080 119.807 118.700 0.044 0.000 2.120 36 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 36 N C 1.591 177.120 175.510 0.032 0.000 1.024 36 N CA 1.230 54.295 53.050 0.025 0.000 0.852 36 N CB -0.527 37.957 38.487 -0.004 0.000 1.003 36 N HN 0.627 nan 8.380 nan 0.000 0.424 37 E N 0.400 120.636 120.200 0.060 0.000 2.110 37 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 37 E C 1.871 178.457 176.600 -0.023 0.000 0.988 37 E CA 1.326 57.745 56.400 0.033 0.000 0.804 37 E CB -0.086 29.679 29.700 0.109 0.000 0.745 37 E HN 0.424 nan 8.360 nan 0.000 0.458 38 S N 0.150 115.888 115.700 0.064 0.000 2.474 38 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 38 S C 1.700 176.249 174.600 -0.085 0.000 0.997 38 S CA 1.004 59.204 58.200 -0.001 0.000 0.949 38 S CB 0.111 63.364 63.200 0.088 0.000 0.766 38 S HN 0.205 nan 8.310 nan 0.000 0.517 39 V N -3.051 116.799 119.914 -0.107 0.000 3.276 39 V HA 0.443 4.562 4.120 -0.001 0.000 0.319 39 V C 1.523 177.614 176.094 -0.004 0.000 1.476 39 V CA -0.098 62.048 62.300 -0.256 0.000 1.097 39 V CB -0.376 31.018 31.823 -0.715 0.000 0.988 39 V HN 0.290 nan 8.190 nan 0.000 0.473 40 K N 2.057 122.467 120.400 0.015 0.000 2.001 40 K HA -0.140 4.180 4.320 -0.001 0.000 0.223 40 K C 1.063 177.702 176.600 0.065 0.000 1.055 40 K CA 2.675 58.978 56.287 0.026 0.000 0.965 40 K CB -0.244 32.256 32.500 -0.000 0.000 0.730 40 K HN 0.696 nan 8.250 nan 0.000 0.449 41 T N -1.383 113.203 114.554 0.053 0.000 2.819 41 T HA 0.076 4.425 4.350 -0.001 0.000 0.271 41 T C 1.061 175.764 174.700 0.006 0.000 0.986 41 T CA -0.498 61.620 62.100 0.031 0.000 0.989 41 T CB 0.804 69.656 68.868 -0.027 0.000 1.396 41 T HN 0.399 nan 8.240 nan 0.000 0.597 42 C N 2.037 121.251 119.300 -0.144 0.000 2.388 42 C HA 0.017 4.476 4.460 -0.001 0.000 0.277 42 C C -1.344 173.212 174.990 -0.724 0.000 1.210 42 C CA 1.007 59.835 59.018 -0.317 0.000 1.743 42 C CB -1.496 26.185 27.740 -0.100 0.000 2.047 42 C HN 0.646 nan 8.230 nan 0.000 0.458 43 P HA 0.240 nan 4.420 nan 0.000 0.276 43 P C -0.942 176.126 177.300 -0.385 0.000 1.230 43 P CA 0.447 62.996 63.100 -0.917 0.000 0.776 43 P CB 0.298 31.142 31.700 -1.427 0.000 0.888 44 F N 1.140 120.935 119.950 -0.258 0.000 2.425 44 F HA 0.538 5.064 4.527 -0.001 0.000 0.331 44 F C 1.121 176.809 175.800 -0.187 0.000 1.085 44 F CA -1.854 56.018 58.000 -0.212 0.000 1.028 44 F CB 0.438 39.321 39.000 -0.196 0.000 1.177 44 F HN 0.324 nan 8.300 nan 0.000 0.487 45 A N 1.362 124.198 122.820 0.026 0.000 2.425 45 A HA 0.493 4.812 4.320 -0.001 0.000 0.242 45 A C 1.251 178.820 177.584 -0.025 0.000 1.077 45 A CA 0.259 52.283 52.037 -0.021 0.000 0.781 45 A CB -0.136 18.857 19.000 -0.013 0.000 1.020 45 A HN 1.021 nan 8.150 nan 0.000 0.494 46 A N 1.378 124.187 122.820 -0.018 0.000 1.908 46 A HA 0.353 4.673 4.320 -0.001 0.000 0.218 46 A C 1.241 178.790 177.584 -0.058 0.000 1.181 46 A CA 2.183 54.204 52.037 -0.027 0.000 0.627 46 A CB -0.486 18.500 19.000 -0.023 0.000 0.818 46 A HN 2.358 nan 8.150 nan 0.000 0.445 47 A N -2.000 120.789 122.820 -0.051 0.000 2.609 47 A HA 0.568 4.887 4.320 -0.001 0.000 0.291 47 A C -0.580 177.007 177.584 0.005 0.000 1.096 47 A CA 0.039 52.048 52.037 -0.046 0.000 0.684 47 A CB 0.670 19.628 19.000 -0.070 0.000 1.282 47 A HN 1.262 nan 8.150 nan 0.000 0.412 48 V N -1.944 117.999 119.914 0.049 0.000 2.532 48 V HA 0.726 4.846 4.120 -0.001 0.000 0.295 48 V C -0.022 176.079 176.094 0.012 0.000 1.041 48 V CA -0.802 61.541 62.300 0.072 0.000 0.926 48 V CB 0.759 32.675 31.823 0.155 0.000 0.992 48 V HN 1.383 nan 8.190 nan 0.000 0.457 49 C N 6.378 125.658 119.300 -0.033 0.000 2.322 49 C HA 0.896 5.355 4.460 -0.001 0.000 0.324 49 C C -0.133 174.797 174.990 -0.099 0.000 1.249 49 C CA 0.361 59.325 59.018 -0.090 0.000 1.453 49 C CB -0.244 27.413 27.740 -0.138 0.000 2.145 49 C HN 1.319 nan 8.230 nan 0.000 0.466 50 V N 3.745 123.610 119.914 -0.082 0.000 3.167 50 V HA 0.625 4.745 4.120 -0.001 0.000 0.310 50 V C -1.081 174.975 176.094 -0.063 0.000 1.207 50 V CA -1.048 61.255 62.300 0.006 0.000 1.059 50 V CB 1.117 33.044 31.823 0.174 0.000 1.079 50 V HN 0.747 nan 8.190 nan 0.000 0.446 51 Y N 1.291 121.621 120.300 0.050 0.000 2.397 51 Y HA 0.314 4.863 4.550 -0.001 0.000 0.335 51 Y C -1.385 174.521 175.900 0.010 0.000 1.213 51 Y CA -0.532 57.558 58.100 -0.017 0.000 1.391 51 Y CB 1.107 39.576 38.460 0.016 0.000 1.293 51 Y HN 0.495 nan 8.280 nan 0.000 0.557 52 P HA -0.258 nan 4.420 nan 0.000 0.217 52 P C 0.867 178.177 177.300 0.017 0.000 1.148 52 P CA 2.209 65.348 63.100 0.065 0.000 0.834 52 P CB 0.078 31.808 31.700 0.050 0.000 0.783 53 K N -1.731 118.619 120.400 -0.083 0.000 2.442 53 K HA -0.075 4.245 4.320 -0.001 0.000 0.198 53 K C 0.806 177.199 176.600 -0.346 0.000 1.044 53 K CA 1.316 57.439 56.287 -0.274 0.000 0.948 53 K CB -0.738 31.479 32.500 -0.473 0.000 0.762 53 K HN 0.098 nan 8.250 nan 0.000 0.472 54 F N 0.105 120.097 119.950 0.069 0.000 2.678 54 F HA 0.193 4.719 4.527 -0.001 0.000 0.305 54 F C 1.665 177.543 175.800 0.129 0.000 1.090 54 F CA -0.685 57.373 58.000 0.095 0.000 1.272 54 F CB 0.315 39.372 39.000 0.094 0.000 1.060 54 F HN -0.222 nan 8.300 nan 0.000 0.576 55 V N 0.486 120.527 119.914 0.212 0.000 2.237 55 V HA -0.337 3.782 4.120 -0.001 0.000 0.245 55 V C 2.608 178.769 176.094 0.112 0.000 1.046 55 V CA 2.177 64.557 62.300 0.134 0.000 1.007 55 V CB -0.506 31.362 31.823 0.075 0.000 0.638 55 V HN 0.253 nan 8.190 nan 0.000 0.445 56 K N -0.571 119.892 120.400 0.105 0.000 2.074 56 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 56 K C 2.110 178.772 176.600 0.105 0.000 1.048 56 K CA 2.173 58.509 56.287 0.081 0.000 0.926 56 K CB -0.377 32.165 32.500 0.070 0.000 0.713 56 K HN 0.390 nan 8.250 nan 0.000 0.444 57 F N 1.449 121.416 119.950 0.028 0.000 2.126 57 F HA -0.177 4.350 4.527 -0.001 0.000 0.299 57 F C 1.659 177.430 175.800 -0.049 0.000 1.096 57 F CA 1.514 59.524 58.000 0.017 0.000 1.255 57 F CB -0.100 38.960 39.000 0.101 0.000 0.997 57 F HN -0.002 nan 8.300 nan 0.000 0.479 58 I N 0.043 120.544 120.570 -0.115 0.000 2.233 58 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 58 I C 2.099 178.024 176.117 -0.321 0.000 1.093 58 I CA 1.600 62.704 61.300 -0.327 0.000 1.380 58 I CB -0.706 37.197 38.000 -0.160 0.000 1.067 58 I HN 0.144 nan 8.210 nan 0.000 0.413 59 N N 0.467 119.076 118.700 -0.150 0.000 2.364 59 N HA -0.166 4.574 4.740 -0.001 0.000 0.183 59 N C 1.527 176.963 175.510 -0.123 0.000 1.022 59 N CA 1.292 54.280 53.050 -0.103 0.000 0.883 59 N CB 0.226 38.693 38.487 -0.032 0.000 0.965 59 N HN 0.425 nan 8.380 nan 0.000 0.438 60 E N -1.058 119.047 120.200 -0.158 0.000 2.307 60 E HA 0.070 4.419 4.350 -0.001 0.000 0.192 60 E C 1.481 177.949 176.600 -0.221 0.000 0.967 60 E CA 0.098 56.413 56.400 -0.142 0.000 1.042 60 E CB -0.040 29.613 29.700 -0.078 0.000 1.126 60 E HN 0.002 nan 8.360 nan 0.000 0.484 61 K N 1.004 121.203 120.400 -0.336 0.000 2.025 61 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 61 K C 1.993 178.304 176.600 -0.481 0.000 1.049 61 K CA 1.006 57.045 56.287 -0.412 0.000 0.933 61 K CB 0.012 32.162 32.500 -0.584 0.000 0.714 61 K HN 0.026 nan 8.250 nan 0.000 0.438 62 I N 1.174 121.343 120.570 -0.668 0.000 2.286 62 I HA -0.188 3.981 4.170 -0.001 0.000 0.245 62 I C 1.803 177.643 176.117 -0.462 0.000 1.104 62 I CA 1.381 62.318 61.300 -0.606 0.000 1.397 62 I CB -0.768 36.766 38.000 -0.778 0.000 1.072 62 I HN 0.197 nan 8.210 nan 0.000 0.417 63 K N 0.451 120.609 120.400 -0.404 0.000 2.209 63 K HA -0.188 4.131 4.320 -0.001 0.000 0.204 63 K C 2.072 178.588 176.600 -0.140 0.000 1.048 63 K CA 1.098 57.249 56.287 -0.227 0.000 0.940 63 K CB -0.040 32.374 32.500 -0.144 0.000 0.729 63 K HN 0.446 nan 8.250 nan 0.000 0.451 64 Q N 0.396 120.101 119.800 -0.158 0.000 2.083 64 Q HA -0.124 4.216 4.340 -0.001 0.000 0.198 64 Q C 1.692 177.631 176.000 -0.101 0.000 0.969 64 Q CA 1.174 56.912 55.803 -0.109 0.000 0.838 64 Q CB 0.174 28.849 28.738 -0.105 0.000 0.900 64 Q HN 0.343 nan 8.270 nan 0.000 0.436 65 E N 0.084 120.199 120.200 -0.141 0.000 2.107 65 E HA -0.042 4.307 4.350 -0.001 0.000 0.191 65 E C 0.013 176.561 176.600 -0.087 0.000 0.982 65 E CA 0.582 56.913 56.400 -0.114 0.000 0.809 65 E CB 0.316 29.929 29.700 -0.145 0.000 0.756 65 E HN 0.246 nan 8.360 nan 0.000 0.459 66 I N 1.796 122.306 120.570 -0.099 0.000 2.437 66 I HA 0.202 4.371 4.170 -0.001 0.000 0.279 66 I C -0.589 175.531 176.117 0.005 0.000 1.028 66 I CA -0.533 60.747 61.300 -0.033 0.000 1.142 66 I CB 1.107 39.115 38.000 0.014 0.000 1.266 66 I HN -0.083 nan 8.210 nan 0.000 0.461 67 N N 7.716 126.420 118.700 0.006 0.000 2.442 67 N HA 0.513 5.253 4.740 -0.001 0.000 0.274 67 N C -2.465 173.063 175.510 0.029 0.000 1.002 67 N CA -1.023 52.039 53.050 0.019 0.000 0.910 67 N CB 2.265 40.755 38.487 0.004 0.000 1.244 67 N HN 0.374 nan 8.380 nan 0.000 0.492 68 P HA 0.356 nan 4.420 nan 0.000 0.284 68 P C -1.098 176.232 177.300 0.050 0.000 1.258 68 P CA -0.432 62.698 63.100 0.049 0.000 0.824 68 P CB 0.886 32.615 31.700 0.048 0.000 1.038 69 F N 2.232 122.121 119.950 -0.102 0.000 2.350 69 F HA 0.270 4.797 4.527 -0.001 0.000 0.365 69 F C 1.538 177.270 175.800 -0.113 0.000 1.122 69 F CA -0.485 57.422 58.000 -0.155 0.000 1.139 69 F CB 1.036 39.953 39.000 -0.139 0.000 1.220 69 F HN 0.361 nan 8.300 nan 0.000 0.499 70 K N 5.266 125.338 120.400 -0.547 0.000 2.098 70 K HA 0.174 4.493 4.320 -0.001 0.000 0.203 70 K C -1.569 174.799 176.600 -0.387 0.000 1.051 70 K CA 0.130 56.234 56.287 -0.305 0.000 0.957 70 K CB -0.603 31.889 32.500 -0.014 0.000 0.738 70 K HN 0.368 nan 8.250 nan 0.000 0.447 71 P HA 0.005 nan 4.420 nan 0.000 0.268 71 P C -0.934 176.210 177.300 -0.259 0.000 1.204 71 P CA 0.149 62.978 63.100 -0.451 0.000 0.768 71 P CB 0.632 32.011 31.700 -0.536 0.000 0.842 72 K N 2.580 122.921 120.400 -0.099 0.000 2.319 72 K HA 0.205 4.525 4.320 -0.001 0.000 0.265 72 K C 0.357 176.982 176.600 0.042 0.000 1.000 72 K CA -0.139 56.137 56.287 -0.018 0.000 0.943 72 K CB 0.383 32.863 32.500 -0.033 0.000 0.950 72 K HN 0.457 nan 8.250 nan 0.000 0.485 73 I N 2.130 122.743 120.570 0.072 0.000 2.291 73 I HA 0.114 4.283 4.170 -0.001 0.000 0.292 73 I C 0.253 176.380 176.117 0.016 0.000 1.064 73 I CA -0.285 61.060 61.300 0.076 0.000 1.269 73 I CB 0.953 39.002 38.000 0.081 0.000 1.418 73 I HN 0.445 nan 8.210 nan 0.000 0.485 74 A N 6.427 129.241 122.820 -0.011 0.000 2.317 74 A HA 0.747 5.066 4.320 -0.001 0.000 0.327 74 A C -0.379 177.166 177.584 -0.065 0.000 1.178 74 A CA -0.519 51.483 52.037 -0.057 0.000 0.817 74 A CB 0.993 19.932 19.000 -0.102 0.000 1.189 74 A HN 0.893 nan 8.150 nan 0.000 0.489 75 C N 1.348 120.601 119.300 -0.077 0.000 2.626 75 C HA 0.829 5.288 4.460 -0.001 0.000 0.310 75 C C 0.119 175.012 174.990 -0.163 0.000 1.191 75 C CA -0.611 58.343 59.018 -0.106 0.000 1.517 75 C CB 0.341 28.058 27.740 -0.039 0.000 2.102 75 C HN 1.383 nan 8.230 nan 0.000 0.479 76 V N 1.557 121.288 119.914 -0.306 0.000 2.715 76 V HA 0.675 4.794 4.120 -0.001 0.000 0.299 76 V C -0.234 175.772 176.094 -0.147 0.000 1.054 76 V CA 0.161 62.242 62.300 -0.365 0.000 1.077 76 V CB 0.858 32.068 31.823 -1.022 0.000 0.972 76 V HN 0.987 nan 8.190 nan 0.000 0.484 77 I N 3.409 123.973 120.570 -0.011 0.000 2.647 77 I HA 0.479 4.648 4.170 -0.001 0.000 0.295 77 I C 0.451 176.644 176.117 0.127 0.000 1.078 77 I CA -0.222 61.113 61.300 0.059 0.000 1.048 77 I CB 1.531 39.550 38.000 0.032 0.000 1.239 77 I HN 1.023 nan 8.210 nan 0.000 0.421 78 N N 4.006 122.786 118.700 0.134 0.000 2.747 78 N HA -0.273 4.466 4.740 -0.001 0.000 0.249 78 N C -1.179 174.429 175.510 0.164 0.000 1.107 78 N CA 0.327 53.454 53.050 0.128 0.000 0.707 78 N CB -0.593 37.947 38.487 0.089 0.000 1.054 78 N HN 0.419 nan 8.380 nan 0.000 0.555 79 F N 0.906 120.869 119.950 0.021 0.000 2.450 79 F HA 0.555 5.081 4.527 -0.001 0.000 0.332 79 F C -1.519 174.271 175.800 -0.017 0.000 1.093 79 F CA -1.712 56.267 58.000 -0.036 0.000 1.003 79 F CB 1.323 40.252 39.000 -0.118 0.000 1.151 79 F HN -0.093 nan 8.300 nan 0.000 0.474 80 P HA 0.071 nan 4.420 nan 0.000 0.257 80 P C 0.297 177.177 177.300 -0.700 0.000 1.241 80 P CA 0.915 63.207 63.100 -1.346 0.000 0.816 80 P CB 0.093 30.851 31.700 -1.570 0.000 1.150 81 Y N -0.196 120.035 120.300 -0.116 0.000 2.497 81 Y HA 0.344 4.893 4.550 -0.001 0.000 0.265 81 Y C 1.837 177.672 175.900 -0.108 0.000 1.111 81 Y CA 0.360 58.417 58.100 -0.071 0.000 1.288 81 Y CB -0.276 38.121 38.460 -0.105 0.000 1.082 81 Y HN 0.004 nan 8.280 nan 0.000 0.536 82 G N 0.837 109.681 108.800 0.072 0.000 2.176 82 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.252 82 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.252 82 G C 0.689 175.594 174.900 0.008 0.000 1.024 82 G CA 0.831 45.959 45.100 0.047 0.000 0.755 82 G HN 0.451 nan 8.290 nan 0.000 0.507 83 T N -2.972 111.597 114.554 0.024 0.000 3.054 83 T HA 0.327 4.676 4.350 -0.001 0.000 0.255 83 T C 0.510 175.214 174.700 0.007 0.000 1.035 83 T CA 0.333 62.428 62.100 -0.008 0.000 0.941 83 T CB 0.920 69.774 68.868 -0.024 0.000 1.026 83 T HN 0.193 nan 8.240 nan 0.000 0.533 84 D N 3.506 123.923 120.400 0.030 0.000 2.378 84 D HA 0.236 4.875 4.640 -0.001 0.000 0.238 84 D C 0.681 176.991 176.300 0.016 0.000 1.180 84 D CA 0.200 54.216 54.000 0.027 0.000 0.895 84 D CB 1.063 41.888 40.800 0.042 0.000 1.192 84 D HN 0.494 nan 8.370 nan 0.000 0.438 85 S N 0.890 116.597 115.700 0.012 0.000 2.572 85 S HA -0.011 4.458 4.470 -0.001 0.000 0.279 85 S C 1.370 175.977 174.600 0.012 0.000 1.341 85 S CA -0.644 57.561 58.200 0.008 0.000 1.043 85 S CB 0.809 64.012 63.200 0.005 0.000 0.887 85 S HN 0.567 nan 8.310 nan 0.000 0.516 86 M N 0.931 120.537 119.600 0.010 0.000 2.144 86 M HA -0.194 4.285 4.480 -0.001 0.000 0.260 86 M C 2.226 178.534 176.300 0.013 0.000 1.067 86 M CA 2.269 57.577 55.300 0.013 0.000 1.095 86 M CB -0.441 32.165 32.600 0.011 0.000 1.365 86 M HN 1.032 nan 8.290 nan 0.000 0.406 87 E N 0.239 120.445 120.200 0.010 0.000 2.058 87 E HA -0.300 4.049 4.350 -0.001 0.000 0.194 87 E C 1.997 178.604 176.600 0.012 0.000 0.997 87 E CA 1.754 58.160 56.400 0.010 0.000 0.801 87 E CB -0.162 29.542 29.700 0.007 0.000 0.746 87 E HN 0.537 nan 8.360 nan 0.000 0.450 88 K N 0.140 120.548 120.400 0.014 0.000 2.057 88 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 88 K C 2.147 178.760 176.600 0.022 0.000 1.050 88 K CA 1.297 57.594 56.287 0.017 0.000 0.935 88 K CB 0.016 32.528 32.500 0.019 0.000 0.715 88 K HN 0.051 nan 8.250 nan 0.000 0.439 89 V N 2.059 121.988 119.914 0.025 0.000 2.255 89 V HA -0.293 3.826 4.120 -0.001 0.000 0.247 89 V C 2.353 178.461 176.094 0.024 0.000 1.051 89 V CA 1.820 64.138 62.300 0.030 0.000 1.018 89 V CB -0.434 31.407 31.823 0.031 0.000 0.641 89 V HN 0.332 nan 8.190 nan 0.000 0.445 90 L N -0.025 121.210 121.223 0.020 0.000 2.083 90 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 90 L C 2.450 179.329 176.870 0.015 0.000 1.083 90 L CA 1.426 56.276 54.840 0.017 0.000 0.752 90 L CB -0.784 41.284 42.059 0.015 0.000 0.899 90 L HN 0.363 nan 8.230 nan 0.000 0.433 91 N N 0.073 118.781 118.700 0.014 0.000 2.142 91 N HA -0.163 4.576 4.740 -0.001 0.000 0.186 91 N C 1.477 176.995 175.510 0.013 0.000 1.023 91 N CA 1.278 54.335 53.050 0.012 0.000 0.852 91 N CB -0.245 38.248 38.487 0.010 0.000 0.998 91 N HN 0.279 nan 8.380 nan 0.000 0.424 92 D N -0.457 119.954 120.400 0.017 0.000 2.144 92 D HA -0.046 4.593 4.640 -0.001 0.000 0.200 92 D C 1.658 177.970 176.300 0.019 0.000 0.978 92 D CA 0.979 54.991 54.000 0.020 0.000 0.833 92 D CB -0.422 40.396 40.800 0.031 0.000 0.961 92 D HN 0.229 nan 8.370 nan 0.000 0.470 93 T N 0.575 115.141 114.554 0.019 0.000 2.737 93 T HA -0.141 4.208 4.350 -0.001 0.000 0.265 93 T C 1.804 176.513 174.700 0.014 0.000 1.038 93 T CA 1.173 63.282 62.100 0.016 0.000 1.144 93 T CB -0.148 68.730 68.868 0.017 0.000 0.866 93 T HN 0.249 nan 8.240 nan 0.000 0.434 94 E N 1.092 121.300 120.200 0.013 0.000 2.070 94 E HA -0.251 4.098 4.350 -0.001 0.000 0.197 94 E C 2.251 178.857 176.600 0.010 0.000 1.004 94 E CA 1.429 57.835 56.400 0.011 0.000 0.805 94 E CB -0.080 29.626 29.700 0.010 0.000 0.744 94 E HN 0.398 nan 8.360 nan 0.000 0.451 95 K N -0.085 120.321 120.400 0.010 0.000 2.057 95 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 95 K C 2.052 178.658 176.600 0.010 0.000 1.049 95 K CA 1.146 57.438 56.287 0.008 0.000 0.931 95 K CB -0.192 32.311 32.500 0.005 0.000 0.714 95 K HN 0.167 nan 8.250 nan 0.000 0.440 96 A N 1.576 124.403 122.820 0.012 0.000 1.883 96 A HA -0.157 4.162 4.320 -0.001 0.000 0.217 96 A C 2.153 179.746 177.584 0.015 0.000 1.186 96 A CA 1.515 53.560 52.037 0.015 0.000 0.624 96 A CB -0.730 18.278 19.000 0.013 0.000 0.822 96 A HN 0.334 nan 8.150 nan 0.000 0.444 97 L N -0.538 120.692 121.223 0.013 0.000 2.042 97 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 97 L C 2.183 179.060 176.870 0.012 0.000 1.076 97 L CA 1.593 56.440 54.840 0.012 0.000 0.749 97 L CB -0.804 41.263 42.059 0.012 0.000 0.893 97 L HN 0.304 nan 8.230 nan 0.000 0.432 98 D N 0.051 120.458 120.400 0.011 0.000 2.149 98 D HA -0.184 4.455 4.640 -0.001 0.000 0.198 98 D C 1.698 178.005 176.300 0.011 0.000 0.990 98 D CA 1.245 55.251 54.000 0.010 0.000 0.839 98 D CB -0.264 40.541 40.800 0.008 0.000 0.948 98 D HN 0.318 nan 8.370 nan 0.000 0.460 99 D N -1.094 119.314 120.400 0.014 0.000 2.317 99 D HA 0.104 4.744 4.640 -0.001 0.000 0.211 99 D C 1.498 177.809 176.300 0.018 0.000 0.966 99 D CA 1.142 55.153 54.000 0.018 0.000 0.876 99 D CB 0.418 41.233 40.800 0.025 0.000 0.927 99 D HN 0.348 nan 8.370 nan 0.000 0.519 100 G N -0.323 108.487 108.800 0.017 0.000 2.173 100 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.142 100 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.142 100 G C 0.360 175.273 174.900 0.022 0.000 1.019 100 G CA -0.073 45.037 45.100 0.017 0.000 0.699 100 G HN 0.508 nan 8.290 nan 0.000 0.495 101 A N 0.330 123.162 122.820 0.021 0.000 2.520 101 A HA 0.531 4.850 4.320 -0.001 0.000 0.245 101 A C 1.107 178.699 177.584 0.013 0.000 1.072 101 A CA 0.926 52.974 52.037 0.018 0.000 0.761 101 A CB 0.315 19.322 19.000 0.011 0.000 1.004 101 A HN 0.204 nan 8.150 nan 0.000 0.499 102 D N 1.170 121.577 120.400 0.011 0.000 2.277 102 D HA 0.059 4.699 4.640 -0.001 0.000 0.209 102 D C 0.211 176.505 176.300 -0.011 0.000 0.970 102 D CA 1.079 55.082 54.000 0.005 0.000 0.874 102 D CB 0.485 41.290 40.800 0.008 0.000 0.982 102 D HN 0.793 nan 8.370 nan 0.000 0.504 103 E N 0.114 120.298 120.200 -0.027 0.000 2.367 103 E HA 0.467 4.816 4.350 -0.001 0.000 0.273 103 E C -0.744 175.824 176.600 -0.053 0.000 0.903 103 E CA -0.699 55.669 56.400 -0.052 0.000 0.764 103 E CB 2.932 32.572 29.700 -0.100 0.000 1.252 103 E HN -0.157 nan 8.360 nan 0.000 0.446 104 I N 1.901 122.440 120.570 -0.052 0.000 2.466 104 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 104 I C -1.103 174.978 176.117 -0.059 0.000 1.026 104 I CA -0.752 60.520 61.300 -0.046 0.000 1.078 104 I CB 1.691 39.681 38.000 -0.017 0.000 1.249 104 I HN 0.470 nan 8.210 nan 0.000 0.429 105 D N 5.955 126.309 120.400 -0.078 0.000 2.473 105 D HA 0.372 5.011 4.640 -0.001 0.000 0.226 105 D C -0.364 175.927 176.300 -0.015 0.000 1.089 105 D CA -0.181 53.778 54.000 -0.069 0.000 0.883 105 D CB 1.278 42.006 40.800 -0.120 0.000 1.029 105 D HN 0.209 nan 8.370 nan 0.000 0.517 106 L N 3.201 124.434 121.223 0.016 0.000 2.275 106 L HA 0.386 4.726 4.340 -0.001 0.000 0.288 106 L C -0.903 176.011 176.870 0.072 0.000 1.046 106 L CA -0.595 54.274 54.840 0.048 0.000 0.805 106 L CB 1.315 43.396 42.059 0.036 0.000 1.193 106 L HN 0.080 nan 8.230 nan 0.000 0.426 107 V N 6.186 126.163 119.914 0.105 0.000 2.498 107 V HA 0.316 4.435 4.120 -0.001 0.000 0.279 107 V C 0.458 176.608 176.094 0.095 0.000 1.048 107 V CA -0.616 61.749 62.300 0.108 0.000 0.967 107 V CB 0.807 32.697 31.823 0.111 0.000 0.988 107 V HN 0.753 nan 8.190 nan 0.000 0.473 108 I N 1.706 122.336 120.570 0.102 0.000 3.078 108 I HA 0.481 4.651 4.170 -0.001 0.000 0.318 108 I C 0.475 176.644 176.117 0.088 0.000 1.016 108 I CA -0.703 60.645 61.300 0.080 0.000 1.130 108 I CB 0.260 38.298 38.000 0.064 0.000 1.397 108 I HN 0.404 nan 8.210 nan 0.000 0.570 109 N N 1.365 120.079 118.700 0.022 0.000 2.739 109 N HA 0.030 4.769 4.740 -0.001 0.000 0.266 109 N C 0.492 175.961 175.510 -0.068 0.000 1.168 109 N CA -0.179 52.828 53.050 -0.073 0.000 1.055 109 N CB -0.275 38.170 38.487 -0.070 0.000 1.393 109 N HN 0.760 nan 8.380 nan 0.000 0.514 110 Y N 1.897 122.205 120.300 0.012 0.000 2.293 110 Y HA 0.026 4.575 4.550 -0.001 0.000 0.291 110 Y C 1.596 177.500 175.900 0.007 0.000 1.137 110 Y CA 0.902 59.007 58.100 0.007 0.000 1.202 110 Y CB -0.225 38.237 38.460 0.005 0.000 0.990 110 Y HN 0.155 nan 8.280 nan 0.000 0.537 111 K N 0.756 120.927 120.400 -0.381 0.000 2.057 111 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 111 K C 2.067 178.618 176.600 -0.082 0.000 1.049 111 K CA 1.802 57.977 56.287 -0.185 0.000 0.931 111 K CB -0.214 32.111 32.500 -0.292 0.000 0.714 111 K HN 0.159 nan 8.250 nan 0.000 0.440 112 K N 1.465 121.806 120.400 -0.099 0.000 2.063 112 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 112 K C 1.821 178.412 176.600 -0.016 0.000 1.048 112 K CA 1.296 57.553 56.287 -0.051 0.000 0.928 112 K CB -0.156 32.314 32.500 -0.051 0.000 0.713 112 K HN 0.081 nan 8.250 nan 0.000 0.442 113 I N 0.260 120.833 120.570 0.006 0.000 2.315 113 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 113 I C 1.978 178.113 176.117 0.029 0.000 1.117 113 I CA 1.058 62.374 61.300 0.026 0.000 1.404 113 I CB -0.225 37.805 38.000 0.050 0.000 1.071 113 I HN 0.145 nan 8.210 nan 0.000 0.419 114 I N 0.357 120.953 120.570 0.043 0.000 2.226 114 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 114 I C 2.322 178.449 176.117 0.017 0.000 1.100 114 I CA 1.475 62.799 61.300 0.040 0.000 1.374 114 I CB -0.219 37.820 38.000 0.066 0.000 1.057 114 I HN 0.173 nan 8.210 nan 0.000 0.413 115 E N 0.108 120.310 120.200 0.004 0.000 2.251 115 E HA -0.014 4.336 4.350 -0.001 0.000 0.194 115 E C 0.526 177.122 176.600 -0.006 0.000 0.964 115 E CA 0.371 56.768 56.400 -0.004 0.000 0.868 115 E CB 0.286 29.977 29.700 -0.015 0.000 0.828 115 E HN 0.156 nan 8.360 nan 0.000 0.481 116 N N -0.390 118.306 118.700 -0.007 0.000 2.752 116 N HA 0.115 4.854 4.740 -0.001 0.000 0.260 116 N C -0.204 175.304 175.510 -0.002 0.000 1.562 116 N CA 0.124 53.170 53.050 -0.007 0.000 0.788 116 N CB 0.280 38.760 38.487 -0.012 0.000 1.192 116 N HN -0.171 nan 8.380 nan 0.000 0.503 117 T N -0.142 114.413 114.554 0.001 0.000 2.580 117 T HA -0.159 4.190 4.350 -0.001 0.000 0.265 117 T C 0.993 175.696 174.700 0.005 0.000 1.063 117 T CA 1.439 63.542 62.100 0.005 0.000 1.170 117 T CB -0.145 68.726 68.868 0.004 0.000 0.863 117 T HN 0.424 nan 8.240 nan 0.000 0.418 118 D N 0.979 121.381 120.400 0.003 0.000 2.126 118 D HA -0.145 4.494 4.640 -0.001 0.000 0.190 118 D C 2.235 178.538 176.300 0.004 0.000 1.001 118 D CA 1.338 55.341 54.000 0.004 0.000 0.841 118 D CB -0.229 40.573 40.800 0.003 0.000 0.949 118 D HN 0.544 nan 8.370 nan 0.000 0.446 119 E N 0.120 120.321 120.200 0.002 0.000 2.106 119 E HA -0.084 4.265 4.350 -0.001 0.000 0.192 119 E C 2.227 178.827 176.600 0.000 0.000 0.984 119 E CA 0.702 57.102 56.400 0.000 0.000 0.806 119 E CB -0.178 29.520 29.700 -0.003 0.000 0.750 119 E HN 0.262 nan 8.360 nan 0.000 0.458 120 G N 1.478 110.278 108.800 0.000 0.000 2.446 120 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 120 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 120 G C 1.601 176.506 174.900 0.009 0.000 1.168 120 G CA 0.547 45.648 45.100 0.002 0.000 0.771 120 G HN 0.087 nan 8.290 nan 0.000 0.551 121 L N -0.048 121.182 121.223 0.011 0.000 2.046 121 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 121 L C 2.958 179.835 176.870 0.011 0.000 1.077 121 L CA 1.337 56.184 54.840 0.013 0.000 0.747 121 L CB -0.324 41.742 42.059 0.012 0.000 0.896 121 L HN 0.159 nan 8.230 nan 0.000 0.432 122 K N -0.180 120.225 120.400 0.010 0.000 2.147 122 K HA -0.221 4.098 4.320 -0.001 0.000 0.205 122 K C 2.049 178.655 176.600 0.009 0.000 1.049 122 K CA 1.334 57.627 56.287 0.010 0.000 0.936 122 K CB -0.069 32.436 32.500 0.009 0.000 0.722 122 K HN 0.326 nan 8.250 nan 0.000 0.446 123 E N 0.729 120.933 120.200 0.007 0.000 2.072 123 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 123 E C 1.972 178.577 176.600 0.010 0.000 0.985 123 E CA 0.891 57.294 56.400 0.006 0.000 0.801 123 E CB -0.004 29.697 29.700 0.001 0.000 0.750 123 E HN 0.294 nan 8.360 nan 0.000 0.452 124 A N 0.354 123.181 122.820 0.012 0.000 1.908 124 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 124 A C 2.374 179.965 177.584 0.012 0.000 1.181 124 A CA 2.168 54.214 52.037 0.016 0.000 0.627 124 A CB -1.048 17.964 19.000 0.020 0.000 0.818 124 A HN 0.343 nan 8.150 nan 0.000 0.445 125 T N -0.522 114.037 114.554 0.009 0.000 2.746 125 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 125 T C 1.987 176.694 174.700 0.012 0.000 1.039 125 T CA 1.659 63.764 62.100 0.008 0.000 1.142 125 T CB -0.152 68.723 68.868 0.013 0.000 0.866 125 T HN 0.554 nan 8.240 nan 0.000 0.444 126 K N 0.238 120.646 120.400 0.013 0.000 2.097 126 K HA 0.001 4.320 4.320 -0.001 0.000 0.205 126 K C 2.235 178.844 176.600 0.014 0.000 1.050 126 K CA 0.745 57.040 56.287 0.014 0.000 0.938 126 K CB -0.218 32.289 32.500 0.012 0.000 0.718 126 K HN 0.151 nan 8.250 nan 0.000 0.442 127 L N 0.954 122.186 121.223 0.015 0.000 2.027 127 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 127 L C 2.004 178.885 176.870 0.018 0.000 1.074 127 L CA 1.894 56.745 54.840 0.017 0.000 0.745 127 L CB -0.737 41.333 42.059 0.019 0.000 0.898 127 L HN 0.110 nan 8.230 nan 0.000 0.433 128 T N -0.963 113.601 114.554 0.017 0.000 2.684 128 T HA -0.266 4.083 4.350 -0.001 0.000 0.267 128 T C 1.773 176.483 174.700 0.017 0.000 1.036 128 T CA 1.746 63.855 62.100 0.015 0.000 1.148 128 T CB -0.251 68.620 68.868 0.006 0.000 0.863 128 T HN 0.336 nan 8.240 nan 0.000 0.436 129 Q N 1.514 121.324 119.800 0.017 0.000 2.084 129 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 129 Q C 2.433 178.446 176.000 0.021 0.000 0.978 129 Q CA 2.244 58.059 55.803 0.021 0.000 0.844 129 Q CB -0.584 28.168 28.738 0.023 0.000 0.898 129 Q HN 0.635 nan 8.270 nan 0.000 0.426 130 S N -1.461 114.250 115.700 0.019 0.000 2.382 130 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 130 S C 1.968 176.579 174.600 0.019 0.000 1.027 130 S CA 1.249 59.460 58.200 0.018 0.000 0.991 130 S CB -0.725 62.485 63.200 0.016 0.000 0.823 130 S HN 0.197 nan 8.310 nan 0.000 0.469 131 V N 2.135 122.061 119.914 0.020 0.000 2.379 131 V HA -0.062 4.057 4.120 -0.001 0.000 0.245 131 V C 2.756 178.863 176.094 0.022 0.000 1.044 131 V CA 2.013 64.326 62.300 0.020 0.000 1.036 131 V CB -0.815 31.021 31.823 0.022 0.000 0.664 131 V HN 0.432 nan 8.190 nan 0.000 0.453 132 K N 1.013 121.427 120.400 0.024 0.000 2.103 132 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 132 K C 2.030 178.646 176.600 0.027 0.000 1.048 132 K CA 1.593 57.897 56.287 0.027 0.000 0.930 132 K CB -0.386 32.132 32.500 0.030 0.000 0.716 132 K HN 0.379 nan 8.250 nan 0.000 0.444 133 K N -0.224 120.191 120.400 0.024 0.000 2.152 133 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 133 K C 1.792 178.405 176.600 0.021 0.000 1.048 133 K CA 1.415 57.715 56.287 0.022 0.000 0.933 133 K CB -0.173 32.339 32.500 0.020 0.000 0.721 133 K HN 0.088 nan 8.250 nan 0.000 0.447 134 L N 0.216 121.451 121.223 0.020 0.000 2.395 134 L HA -0.048 4.292 4.340 -0.001 0.000 0.218 134 L C 1.235 178.117 176.870 0.019 0.000 1.130 134 L CA 1.064 55.915 54.840 0.018 0.000 0.826 134 L CB 0.098 42.167 42.059 0.016 0.000 0.941 134 L HN 0.064 nan 8.230 nan 0.000 0.451 135 L N -0.519 120.717 121.223 0.022 0.000 3.154 135 L HA 0.220 4.559 4.340 -0.001 0.000 0.266 135 L C 0.300 177.187 176.870 0.028 0.000 1.300 135 L CA -0.413 54.441 54.840 0.023 0.000 1.028 135 L CB -0.237 41.836 42.059 0.023 0.000 1.412 135 L HN 0.075 nan 8.230 nan 0.000 0.564 136 T N -3.061 111.509 114.554 0.027 0.000 2.940 136 T HA 0.118 4.467 4.350 -0.001 0.000 0.309 136 T C 0.857 175.574 174.700 0.030 0.000 1.056 136 T CA -0.055 62.063 62.100 0.029 0.000 1.137 136 T CB 0.487 69.371 68.868 0.026 0.000 0.976 136 T HN 0.559 nan 8.240 nan 0.000 0.547 137 N N -0.166 118.554 118.700 0.034 0.000 2.828 137 N HA -0.177 4.562 4.740 -0.001 0.000 0.248 137 N C -0.533 174.998 175.510 0.035 0.000 1.044 137 N CA 0.902 53.972 53.050 0.035 0.000 0.851 137 N CB -0.825 37.680 38.487 0.029 0.000 1.136 137 N HN 0.667 nan 8.380 nan 0.000 0.572 138 K N 0.380 120.802 120.400 0.037 0.000 2.426 138 K HA 0.527 4.846 4.320 -0.001 0.000 0.251 138 K C -0.606 176.019 176.600 0.041 0.000 0.941 138 K CA -0.749 55.558 56.287 0.032 0.000 0.808 138 K CB 2.027 34.540 32.500 0.021 0.000 1.265 138 K HN -0.017 nan 8.250 nan 0.000 0.432 139 I N 3.304 123.894 120.570 0.033 0.000 2.396 139 I HA 0.059 4.228 4.170 -0.001 0.000 0.289 139 I C -0.426 175.705 176.117 0.024 0.000 1.056 139 I CA -0.483 60.848 61.300 0.051 0.000 1.365 139 I CB 0.429 38.434 38.000 0.008 0.000 1.407 139 I HN 0.236 nan 8.210 nan 0.000 0.509 140 L N 8.928 130.187 121.223 0.061 0.000 2.265 140 L HA 0.390 4.730 4.340 -0.001 0.000 0.289 140 L C -0.518 176.395 176.870 0.072 0.000 1.033 140 L CA -0.169 54.696 54.840 0.042 0.000 0.814 140 L CB 0.426 42.510 42.059 0.041 0.000 1.203 140 L HN 0.401 nan 8.230 nan 0.000 0.423 141 K N 4.953 125.366 120.400 0.021 0.000 2.185 141 K HA 0.560 4.879 4.320 -0.001 0.000 0.269 141 K C -1.167 175.451 176.600 0.031 0.000 0.987 141 K CA -0.836 55.477 56.287 0.043 0.000 0.865 141 K CB 2.203 34.658 32.500 -0.076 0.000 1.090 141 K HN 0.392 nan 8.250 nan 0.000 0.450 142 V N 5.021 124.963 119.914 0.046 0.000 2.357 142 V HA 0.285 4.405 4.120 -0.001 0.000 0.284 142 V C 0.061 176.169 176.094 0.023 0.000 1.018 142 V CA -0.840 61.478 62.300 0.030 0.000 0.841 142 V CB 1.040 32.877 31.823 0.022 0.000 0.991 142 V HN 0.642 nan 8.190 nan 0.000 0.437 143 I N 6.307 126.894 120.570 0.027 0.000 2.379 143 I HA 0.195 4.365 4.170 -0.001 0.000 0.290 143 I C 1.298 177.425 176.117 0.016 0.000 1.063 143 I CA 0.167 61.475 61.300 0.014 0.000 1.351 143 I CB 0.811 38.831 38.000 0.033 0.000 1.410 143 I HN 0.719 nan 8.210 nan 0.000 0.505 144 I N 1.733 122.294 120.570 -0.014 0.000 3.783 144 I HA 0.280 4.449 4.170 -0.001 0.000 0.310 144 I C 0.475 176.536 176.117 -0.093 0.000 1.274 144 I CA -0.019 61.277 61.300 -0.007 0.000 1.294 144 I CB 0.030 38.029 38.000 -0.001 0.000 1.051 144 I HN 0.602 nan 8.210 nan 0.000 0.435 145 E N 1.431 121.522 120.200 -0.182 0.000 2.260 145 E HA -0.167 4.183 4.350 -0.001 0.000 0.204 145 E C 0.939 177.376 176.600 -0.271 0.000 1.319 145 E CA 0.649 56.833 56.400 -0.359 0.000 0.679 145 E CB -1.342 27.823 29.700 -0.890 0.000 1.158 145 E HN 0.578 nan 8.360 nan 0.000 0.376 146 V N -0.151 119.677 119.914 -0.144 0.000 2.568 146 V HA -0.153 3.966 4.120 -0.001 0.000 0.253 146 V C 2.100 178.154 176.094 -0.066 0.000 1.072 146 V CA 2.263 64.522 62.300 -0.069 0.000 1.084 146 V CB -0.610 31.200 31.823 -0.023 0.000 0.676 146 V HN 0.509 nan 8.190 nan 0.000 0.469 147 G N -0.612 108.125 108.800 -0.106 0.000 2.471 147 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.219 147 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.219 147 G C 1.521 176.374 174.900 -0.078 0.000 1.125 147 G CA 0.774 45.828 45.100 -0.078 0.000 0.775 147 G HN 0.561 nan 8.290 nan 0.000 0.548 148 E N 0.003 120.117 120.200 -0.145 0.000 2.162 148 E HA 0.154 4.503 4.350 -0.001 0.000 0.193 148 E C 2.727 179.323 176.600 -0.007 0.000 0.953 148 E CA -0.121 56.230 56.400 -0.082 0.000 0.849 148 E CB -0.231 29.364 29.700 -0.175 0.000 0.810 148 E HN 0.367 nan 8.360 nan 0.000 0.470 149 L N 0.841 122.045 121.223 -0.032 0.000 2.012 149 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 149 L C 1.587 178.467 176.870 0.017 0.000 1.073 149 L CA 1.637 56.487 54.840 0.018 0.000 0.748 149 L CB -0.362 41.703 42.059 0.010 0.000 0.891 149 L HN 0.158 nan 8.230 nan 0.000 0.431 150 K N -1.862 118.549 120.400 0.018 0.000 6.796 150 K HA -0.251 4.068 4.320 -0.001 0.000 0.469 150 K C 0.746 177.368 176.600 0.036 0.000 0.368 150 K CA 1.897 58.205 56.287 0.036 0.000 1.945 150 K CB -1.623 30.894 32.500 0.027 0.000 0.693 150 K HN 0.562 nan 8.250 nan 0.000 0.773 151 T N -0.869 113.675 114.554 -0.017 0.000 2.922 151 T HA 0.295 4.645 4.350 -0.001 0.000 0.285 151 T C 0.968 175.520 174.700 -0.247 0.000 1.005 151 T CA 0.049 62.091 62.100 -0.095 0.000 1.061 151 T CB 2.141 70.963 68.868 -0.077 0.000 1.007 151 T HN 0.357 nan 8.240 nan 0.000 0.502 152 E N 1.064 120.937 120.200 -0.544 0.000 2.070 152 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 152 E C 1.436 177.814 176.600 -0.369 0.000 1.004 152 E CA 1.995 57.851 56.400 -0.907 0.000 0.805 152 E CB -0.273 28.821 29.700 -1.011 0.000 0.744 152 E HN 0.876 nan 8.360 nan 0.000 0.451 153 D N -0.244 120.023 120.400 -0.222 0.000 2.104 153 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 153 D C 2.068 178.325 176.300 -0.072 0.000 0.994 153 D CA 1.390 55.323 54.000 -0.113 0.000 0.830 153 D CB -0.052 40.702 40.800 -0.076 0.000 0.959 153 D HN 0.251 nan 8.370 nan 0.000 0.452 154 L N -0.116 121.069 121.223 -0.064 0.000 2.109 154 L HA -0.043 4.296 4.340 -0.001 0.000 0.207 154 L C 2.475 179.338 176.870 -0.012 0.000 1.086 154 L CA 0.474 55.299 54.840 -0.024 0.000 0.760 154 L CB -0.299 41.756 42.059 -0.007 0.000 0.910 154 L HN 0.160 nan 8.230 nan 0.000 0.437 155 I N -0.012 120.545 120.570 -0.022 0.000 2.179 155 I HA -0.319 3.850 4.170 -0.001 0.000 0.242 155 I C 2.434 178.567 176.117 0.027 0.000 1.088 155 I CA 1.531 62.843 61.300 0.022 0.000 1.357 155 I CB -0.176 37.875 38.000 0.086 0.000 1.051 155 I HN 0.143 nan 8.210 nan 0.000 0.409 156 I N 0.596 121.171 120.570 0.007 0.000 2.142 156 I HA -0.313 3.856 4.170 -0.001 0.000 0.240 156 I C 2.539 178.666 176.117 0.017 0.000 1.078 156 I CA 1.599 62.914 61.300 0.024 0.000 1.343 156 I CB -0.413 37.596 38.000 0.015 0.000 1.046 156 I HN 0.167 nan 8.210 nan 0.000 0.405 157 K N 0.183 120.585 120.400 0.004 0.000 2.063 157 K HA -0.151 4.169 4.320 -0.001 0.000 0.208 157 K C 2.095 178.700 176.600 0.009 0.000 1.048 157 K CA 1.997 58.289 56.287 0.008 0.000 0.928 157 K CB -0.312 32.191 32.500 0.004 0.000 0.713 157 K HN 0.332 nan 8.250 nan 0.000 0.442 158 T N 0.569 115.129 114.554 0.010 0.000 2.746 158 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 158 T C 1.935 176.633 174.700 -0.003 0.000 1.039 158 T CA 1.743 63.850 62.100 0.012 0.000 1.142 158 T CB -0.392 68.492 68.868 0.025 0.000 0.866 158 T HN 0.264 nan 8.240 nan 0.000 0.444 159 T N 2.662 117.214 114.554 -0.004 0.000 2.652 159 T HA -0.013 4.336 4.350 -0.001 0.000 0.267 159 T C 2.008 176.669 174.700 -0.065 0.000 1.039 159 T CA 1.018 63.102 62.100 -0.026 0.000 1.153 159 T CB -0.576 68.291 68.868 -0.002 0.000 0.863 159 T HN 0.236 nan 8.240 nan 0.000 0.428 160 L N 0.742 121.947 121.223 -0.030 0.000 2.012 160 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 160 L C 3.084 179.927 176.870 -0.045 0.000 1.073 160 L CA 1.372 56.196 54.840 -0.027 0.000 0.748 160 L CB -0.758 41.323 42.059 0.037 0.000 0.891 160 L HN 0.260 nan 8.230 nan 0.000 0.431 161 A N -0.536 122.272 122.820 -0.021 0.000 1.908 161 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 161 A C 2.319 179.881 177.584 -0.038 0.000 1.181 161 A CA 2.016 54.045 52.037 -0.013 0.000 0.627 161 A CB -0.804 18.197 19.000 0.001 0.000 0.818 161 A HN 0.221 nan 8.150 nan 0.000 0.445 162 V N -0.186 119.693 119.914 -0.058 0.000 2.488 162 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 162 V C 2.502 178.514 176.094 -0.137 0.000 1.046 162 V CA 1.519 63.780 62.300 -0.066 0.000 1.053 162 V CB -0.547 31.250 31.823 -0.043 0.000 0.679 162 V HN 0.553 nan 8.190 nan 0.000 0.458 163 L N 0.042 121.106 121.223 -0.266 0.000 2.046 163 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 163 L C 2.088 178.686 176.870 -0.453 0.000 1.077 163 L CA 1.919 56.418 54.840 -0.569 0.000 0.747 163 L CB -0.724 40.654 42.059 -1.135 0.000 0.896 163 L HN 0.402 nan 8.230 nan 0.000 0.432 164 N N -0.309 118.269 118.700 -0.205 0.000 2.519 164 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 164 N C 1.492 177.021 175.510 0.032 0.000 1.062 164 N CA 0.790 53.866 53.050 0.044 0.000 0.910 164 N CB -0.029 38.510 38.487 0.087 0.000 0.958 164 N HN 0.308 nan 8.380 nan 0.000 0.445 165 G N -0.381 108.410 108.800 -0.016 0.000 3.141 165 G HA2 0.006 3.965 3.960 -0.001 0.000 0.218 165 G HA3 0.006 3.965 3.960 -0.001 0.000 0.218 165 G C -0.045 174.860 174.900 0.009 0.000 1.170 165 G CA -0.336 44.767 45.100 0.004 0.000 0.769 165 G HN 0.200 nan 8.290 nan 0.000 0.546 166 N N -1.395 117.309 118.700 0.007 0.000 2.815 166 N HA -0.140 4.599 4.740 -0.001 0.000 0.249 166 N C 0.532 176.050 175.510 0.014 0.000 1.114 166 N CA 0.530 53.598 53.050 0.030 0.000 0.717 166 N CB -1.464 37.055 38.487 0.054 0.000 1.074 166 N HN 0.617 nan 8.380 nan 0.000 0.555 167 A N -0.137 122.668 122.820 -0.024 0.000 2.498 167 A HA 0.171 4.491 4.320 -0.001 0.000 0.239 167 A C 1.093 178.684 177.584 0.013 0.000 1.068 167 A CA 0.353 52.388 52.037 -0.003 0.000 0.766 167 A CB 0.361 19.345 19.000 -0.027 0.000 1.003 167 A HN 0.270 nan 8.150 nan 0.000 0.497 168 D N 0.415 120.864 120.400 0.081 0.000 2.216 168 D HA 0.122 4.762 4.640 -0.001 0.000 0.208 168 D C -0.452 175.897 176.300 0.081 0.000 0.960 168 D CA 1.361 55.432 54.000 0.118 0.000 0.861 168 D CB 0.131 41.064 40.800 0.222 0.000 0.985 168 D HN 0.475 nan 8.370 nan 0.000 0.493 169 F N 0.395 120.327 119.950 -0.030 0.000 2.576 169 F HA 0.347 4.874 4.527 -0.001 0.000 0.313 169 F C -0.241 175.525 175.800 -0.058 0.000 1.078 169 F CA -1.047 56.926 58.000 -0.044 0.000 0.921 169 F CB 2.053 41.019 39.000 -0.058 0.000 1.232 169 F HN -0.320 nan 8.300 nan 0.000 0.459 170 I N 3.001 123.617 120.570 0.078 0.000 2.321 170 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 170 I C -0.261 175.883 176.117 0.045 0.000 0.998 170 I CA -0.683 60.638 61.300 0.035 0.000 1.227 170 I CB 1.316 39.307 38.000 -0.014 0.000 1.368 170 I HN 0.514 nan 8.210 nan 0.000 0.466 171 K N 4.075 124.485 120.400 0.018 0.000 2.206 171 K HA 0.328 4.647 4.320 -0.001 0.000 0.264 171 K C 1.137 177.703 176.600 -0.057 0.000 0.967 171 K CA -0.346 55.923 56.287 -0.030 0.000 0.844 171 K CB 1.625 34.103 32.500 -0.037 0.000 1.099 171 K HN 0.749 nan 8.250 nan 0.000 0.441 172 T N -0.350 114.147 114.554 -0.096 0.000 2.737 172 T HA 0.010 4.359 4.350 -0.001 0.000 0.265 172 T C 0.417 175.052 174.700 -0.109 0.000 1.038 172 T CA 0.596 62.633 62.100 -0.104 0.000 1.144 172 T CB -0.012 68.768 68.868 -0.146 0.000 0.866 172 T HN 0.377 nan 8.240 nan 0.000 0.434 173 S N 0.085 115.720 115.700 -0.109 0.000 2.556 173 S HA 0.475 4.944 4.470 -0.001 0.000 0.271 173 S C 0.850 175.406 174.600 -0.073 0.000 1.135 173 S CA -0.307 57.823 58.200 -0.117 0.000 0.858 173 S CB 1.953 65.082 63.200 -0.119 0.000 1.114 173 S HN 0.544 nan 8.310 nan 0.000 0.468 174 T N -1.320 113.178 114.554 -0.094 0.000 3.067 174 T HA 0.288 4.637 4.350 -0.001 0.000 0.261 174 T C 1.554 176.264 174.700 0.018 0.000 1.110 174 T CA 0.928 63.020 62.100 -0.012 0.000 1.113 174 T CB -0.469 68.197 68.868 -0.336 0.000 0.917 174 T HN 1.750 nan 8.240 nan 0.000 0.499 175 G N 1.628 110.396 108.800 -0.054 0.000 2.168 175 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.263 175 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.263 175 G C 0.859 175.727 174.900 -0.054 0.000 0.977 175 G CA 0.444 45.518 45.100 -0.042 0.000 0.659 175 G HN 0.506 nan 8.290 nan 0.000 0.533 176 K N -0.229 120.103 120.400 -0.113 0.000 2.358 176 K HA 0.386 4.705 4.320 -0.001 0.000 0.197 176 K C 1.229 177.773 176.600 -0.095 0.000 1.025 176 K CA 0.939 57.145 56.287 -0.135 0.000 1.104 176 K CB 0.704 33.022 32.500 -0.304 0.000 0.855 176 K HN 0.905 nan 8.250 nan 0.000 0.531 177 V N -2.610 117.254 119.914 -0.084 0.000 3.204 177 V HA 0.307 4.426 4.120 -0.001 0.000 0.316 177 V C 1.431 177.507 176.094 -0.030 0.000 1.160 177 V CA -0.860 61.416 62.300 -0.039 0.000 1.044 177 V CB 1.749 33.541 31.823 -0.052 0.000 1.136 177 V HN -0.045 nan 8.190 nan 0.000 0.455 178 Q N -0.295 119.497 119.800 -0.013 0.000 2.079 178 Q HA 0.144 4.484 4.340 -0.001 0.000 0.200 178 Q C 0.311 176.303 176.000 -0.014 0.000 0.974 178 Q CA 1.393 57.192 55.803 -0.007 0.000 0.840 178 Q CB 0.044 28.784 28.738 0.004 0.000 0.898 178 Q HN 0.763 nan 8.270 nan 0.000 0.430 179 I N 1.311 121.867 120.570 -0.023 0.000 2.336 179 I HA 0.177 4.346 4.170 -0.001 0.000 0.292 179 I C -0.272 175.817 176.117 -0.047 0.000 0.991 179 I CA -0.443 60.842 61.300 -0.024 0.000 1.227 179 I CB 1.664 39.656 38.000 -0.013 0.000 1.366 179 I HN 0.176 nan 8.210 nan 0.000 0.466 180 N N 2.952 121.629 118.700 -0.039 0.000 2.982 180 N HA 0.642 5.382 4.740 -0.001 0.000 0.319 180 N C -0.290 175.186 175.510 -0.057 0.000 1.372 180 N CA -0.801 52.212 53.050 -0.061 0.000 0.735 180 N CB 0.181 38.633 38.487 -0.059 0.000 1.158 180 N HN 0.637 nan 8.380 nan 0.000 0.505 181 A N 0.250 123.017 122.820 -0.088 0.000 2.462 181 A HA 0.425 4.744 4.320 -0.001 0.000 0.243 181 A C -0.060 177.538 177.584 0.023 0.000 1.076 181 A CA 0.137 52.112 52.037 -0.104 0.000 0.773 181 A CB -0.425 18.386 19.000 -0.316 0.000 1.010 181 A HN 0.556 nan 8.150 nan 0.000 0.493 182 T N -0.270 114.322 114.554 0.064 0.000 2.906 182 T HA 0.616 4.965 4.350 -0.001 0.000 0.295 182 T C -2.430 172.347 174.700 0.129 0.000 1.075 182 T CA -1.700 60.473 62.100 0.123 0.000 1.005 182 T CB 1.721 70.614 68.868 0.042 0.000 1.136 182 T HN 0.208 nan 8.240 nan 0.000 0.498 183 P HA -0.135 nan 4.420 nan 0.000 0.216 183 P C 1.695 178.885 177.300 -0.184 0.000 1.153 183 P CA 1.302 64.326 63.100 -0.127 0.000 0.858 183 P CB -0.108 31.499 31.700 -0.155 0.000 0.789 184 S N -0.002 115.579 115.700 -0.197 0.000 2.353 184 S HA -0.176 4.293 4.470 -0.001 0.000 0.222 184 S C 2.134 176.304 174.600 -0.717 0.000 1.035 184 S CA 1.984 59.933 58.200 -0.417 0.000 1.025 184 S CB -1.355 61.692 63.200 -0.254 0.000 0.902 184 S HN 0.354 nan 8.310 nan 0.000 0.440 185 S N 1.585 117.094 115.700 -0.319 0.000 2.383 185 S HA -0.030 4.439 4.470 -0.001 0.000 0.227 185 S C 1.895 176.435 174.600 -0.100 0.000 1.026 185 S CA 1.002 59.127 58.200 -0.127 0.000 0.981 185 S CB -0.810 62.407 63.200 0.028 0.000 0.818 185 S HN 0.288 nan 8.310 nan 0.000 0.472 186 V N 2.341 122.194 119.914 -0.102 0.000 2.343 186 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 186 V C 2.745 178.774 176.094 -0.108 0.000 1.051 186 V CA 2.096 64.360 62.300 -0.059 0.000 1.036 186 V CB -0.954 30.888 31.823 0.030 0.000 0.654 186 V HN 0.518 nan 8.190 nan 0.000 0.451 187 E N -0.666 119.392 120.200 -0.236 0.000 2.070 187 E HA -0.261 4.088 4.350 -0.001 0.000 0.197 187 E C 2.126 178.704 176.600 -0.036 0.000 1.004 187 E CA 2.210 58.478 56.400 -0.220 0.000 0.805 187 E CB -0.352 29.166 29.700 -0.303 0.000 0.744 187 E HN 0.770 nan 8.360 nan 0.000 0.451 188 Y N 0.393 120.709 120.300 0.027 0.000 2.128 188 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 188 Y C 2.396 178.317 175.900 0.035 0.000 1.154 188 Y CA 0.446 58.567 58.100 0.035 0.000 1.149 188 Y CB -0.287 38.187 38.460 0.024 0.000 0.976 188 Y HN 0.030 nan 8.280 nan 0.000 0.505 189 I N 0.155 120.819 120.570 0.157 0.000 2.163 189 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 189 I C 2.180 178.350 176.117 0.088 0.000 1.085 189 I CA 1.561 62.917 61.300 0.093 0.000 1.347 189 I CB -0.443 37.584 38.000 0.044 0.000 1.044 189 I HN 0.219 nan 8.210 nan 0.000 0.408 190 I N 0.345 120.968 120.570 0.089 0.000 2.163 190 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 190 I C 2.515 178.721 176.117 0.148 0.000 1.085 190 I CA 1.193 62.565 61.300 0.120 0.000 1.347 190 I CB -0.475 37.612 38.000 0.145 0.000 1.044 190 I HN 0.145 nan 8.210 nan 0.000 0.408 191 K N 0.916 121.418 120.400 0.169 0.000 2.089 191 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 191 K C 2.144 178.820 176.600 0.127 0.000 1.048 191 K CA 1.863 58.246 56.287 0.161 0.000 0.926 191 K CB -0.646 31.964 32.500 0.184 0.000 0.714 191 K HN 0.416 nan 8.250 nan 0.000 0.448 192 A N 0.898 123.789 122.820 0.119 0.000 1.898 192 A HA -0.037 4.282 4.320 -0.001 0.000 0.214 192 A C 2.293 179.946 177.584 0.115 0.000 1.183 192 A CA 0.843 52.941 52.037 0.100 0.000 0.622 192 A CB -0.412 18.633 19.000 0.076 0.000 0.824 192 A HN 0.195 nan 8.150 nan 0.000 0.444 193 I N -0.158 120.474 120.570 0.104 0.000 2.226 193 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 193 I C 2.397 178.609 176.117 0.158 0.000 1.100 193 I CA 1.619 62.994 61.300 0.125 0.000 1.374 193 I CB -0.319 37.729 38.000 0.080 0.000 1.057 193 I HN 0.286 nan 8.210 nan 0.000 0.413 194 K N 0.546 121.019 120.400 0.121 0.000 2.057 194 K HA -0.246 4.073 4.320 -0.001 0.000 0.207 194 K C 2.102 178.754 176.600 0.087 0.000 1.049 194 K CA 1.591 57.935 56.287 0.095 0.000 0.931 194 K CB -0.254 32.296 32.500 0.083 0.000 0.714 194 K HN 0.344 nan 8.250 nan 0.000 0.440 195 E N 0.264 120.525 120.200 0.101 0.000 2.110 195 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 195 E C 1.925 178.589 176.600 0.106 0.000 0.988 195 E CA 1.062 57.516 56.400 0.089 0.000 0.804 195 E CB -0.086 29.669 29.700 0.091 0.000 0.745 195 E HN 0.335 nan 8.360 nan 0.000 0.458 196 Y N 0.969 121.281 120.300 0.021 0.000 2.242 196 Y HA -0.182 4.368 4.550 -0.001 0.000 0.291 196 Y C 1.914 177.821 175.900 0.012 0.000 1.137 196 Y CA 1.241 59.350 58.100 0.016 0.000 1.181 196 Y CB 0.007 38.476 38.460 0.015 0.000 0.989 196 Y HN 0.081 nan 8.280 nan 0.000 0.527 197 I N 0.381 120.933 120.570 -0.031 0.000 2.315 197 I HA -0.244 3.925 4.170 -0.001 0.000 0.248 197 I C 2.144 178.197 176.117 -0.108 0.000 1.117 197 I CA 1.275 62.514 61.300 -0.101 0.000 1.404 197 I CB -1.130 36.871 38.000 0.002 0.000 1.071 197 I HN 0.256 nan 8.210 nan 0.000 0.419 198 K N 1.056 121.422 120.400 -0.058 0.000 2.032 198 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 198 K C 1.811 178.364 176.600 -0.077 0.000 1.048 198 K CA 1.893 58.151 56.287 -0.048 0.000 0.927 198 K CB -0.232 32.259 32.500 -0.016 0.000 0.712 198 K HN 0.344 nan 8.250 nan 0.000 0.441 199 N N 0.341 118.976 118.700 -0.108 0.000 2.270 199 N HA -0.050 4.689 4.740 -0.001 0.000 0.181 199 N C -0.031 175.367 175.510 -0.186 0.000 1.016 199 N CA 0.729 53.706 53.050 -0.121 0.000 0.870 199 N CB 0.170 38.600 38.487 -0.095 0.000 0.979 199 N HN 0.139 nan 8.380 nan 0.000 0.431 200 N N 0.385 118.896 118.700 -0.315 0.000 2.776 200 N HA 0.181 4.920 4.740 -0.001 0.000 0.245 200 N C -2.308 173.067 175.510 -0.224 0.000 1.121 200 N CA -1.015 51.841 53.050 -0.323 0.000 0.852 200 N CB 2.087 40.225 38.487 -0.582 0.000 1.142 200 N HN 0.062 nan 8.380 nan 0.000 0.514 201 P HA -0.147 nan 4.420 nan 0.000 0.219 201 P C 1.406 178.671 177.300 -0.058 0.000 1.150 201 P CA 1.061 64.114 63.100 -0.079 0.000 0.814 201 P CB 0.307 31.975 31.700 -0.054 0.000 0.787 202 E N 0.325 120.492 120.200 -0.056 0.000 2.516 202 E HA -0.151 4.198 4.350 -0.001 0.000 0.199 202 E C 1.054 177.644 176.600 -0.017 0.000 1.069 202 E CA 1.031 57.413 56.400 -0.029 0.000 0.876 202 E CB -0.623 29.065 29.700 -0.020 0.000 0.843 202 E HN 0.172 nan 8.360 nan 0.000 0.530 203 K N 1.082 121.460 120.400 -0.035 0.000 2.404 203 K HA 0.089 4.409 4.320 -0.001 0.000 0.194 203 K C 0.512 177.126 176.600 0.023 0.000 1.023 203 K CA -0.284 56.009 56.287 0.011 0.000 1.094 203 K CB -0.102 32.411 32.500 0.022 0.000 0.841 203 K HN 0.096 nan 8.250 nan 0.000 0.523 204 N N 2.191 120.891 118.700 0.001 0.000 2.454 204 N HA -0.083 4.657 4.740 -0.001 0.000 0.260 204 N C -0.358 175.161 175.510 0.015 0.000 1.218 204 N CA 0.690 53.745 53.050 0.008 0.000 0.904 204 N CB 0.171 38.657 38.487 -0.001 0.000 1.065 204 N HN 0.230 nan 8.380 nan 0.000 0.462 205 N N 1.253 119.962 118.700 0.016 0.000 2.741 205 N HA -0.190 4.549 4.740 -0.001 0.000 0.250 205 N C -0.124 175.392 175.510 0.009 0.000 1.115 205 N CA 0.577 53.635 53.050 0.013 0.000 0.724 205 N CB -0.214 38.283 38.487 0.017 0.000 1.090 205 N HN 0.646 nan 8.380 nan 0.000 0.558 206 K N -0.524 119.881 120.400 0.008 0.000 2.425 206 K HA 0.234 4.553 4.320 -0.001 0.000 0.201 206 K C 0.122 176.701 176.600 -0.034 0.000 1.128 206 K CA 0.189 56.482 56.287 0.010 0.000 1.000 206 K CB 1.198 33.721 32.500 0.039 0.000 0.961 206 K HN 0.150 nan 8.250 nan 0.000 0.555 207 I N 1.904 122.439 120.570 -0.058 0.000 2.336 207 I HA 0.268 4.438 4.170 -0.001 0.000 0.292 207 I C 0.752 176.663 176.117 -0.343 0.000 0.991 207 I CA -0.542 60.671 61.300 -0.146 0.000 1.227 207 I CB 0.830 38.808 38.000 -0.037 0.000 1.366 207 I HN -0.065 nan 8.210 nan 0.000 0.466 208 G N 5.653 113.984 108.800 -0.783 0.000 2.461 208 G HA2 0.622 4.581 3.960 -0.001 0.000 0.329 208 G HA3 0.622 4.581 3.960 -0.001 0.000 0.329 208 G C -1.354 173.089 174.900 -0.760 0.000 1.170 208 G CA -0.417 43.871 45.100 -1.353 0.000 0.935 208 G HN 0.457 nan 8.290 nan 0.000 0.492 209 L N -0.209 120.794 121.223 -0.367 0.000 2.385 209 L HA 0.725 5.064 4.340 -0.001 0.000 0.273 209 L C -0.384 176.430 176.870 -0.093 0.000 0.990 209 L CA -0.900 53.889 54.840 -0.085 0.000 0.821 209 L CB 2.013 44.084 42.059 0.020 0.000 1.279 209 L HN 0.478 nan 8.230 nan 0.000 0.412 210 K N 4.481 124.853 120.400 -0.047 0.000 2.450 210 K HA 0.638 4.958 4.320 -0.001 0.000 0.257 210 K C -1.782 174.645 176.600 -0.289 0.000 0.953 210 K CA -0.656 55.492 56.287 -0.233 0.000 0.844 210 K CB 1.591 34.020 32.500 -0.119 0.000 1.103 210 K HN 0.537 nan 8.250 nan 0.000 0.429 211 V N 4.069 123.725 119.914 -0.428 0.000 2.364 211 V HA 0.347 4.466 4.120 -0.001 0.000 0.272 211 V C -0.352 175.559 176.094 -0.306 0.000 1.036 211 V CA -0.397 61.669 62.300 -0.390 0.000 0.880 211 V CB 0.878 32.371 31.823 -0.550 0.000 0.991 211 V HN 0.927 nan 8.190 nan 0.000 0.460 212 S N 2.778 118.330 115.700 -0.246 0.000 2.595 212 S HA 0.936 5.405 4.470 -0.001 0.000 0.281 212 S C -0.194 174.323 174.600 -0.138 0.000 1.117 212 S CA -0.311 57.790 58.200 -0.165 0.000 0.873 212 S CB 2.009 65.132 63.200 -0.128 0.000 1.108 212 S HN 2.176 nan 8.310 nan 0.000 0.477 213 G N -0.264 108.481 108.800 -0.091 0.000 3.436 213 G HA2 0.432 4.391 3.960 -0.001 0.000 0.685 213 G HA3 0.432 4.391 3.960 -0.001 0.000 0.685 213 G C 0.869 175.741 174.900 -0.047 0.000 1.039 213 G CA 0.106 45.167 45.100 -0.065 0.000 0.879 213 G HN 2.523 nan 8.290 nan 0.000 0.478 214 G N 0.436 109.226 108.800 -0.017 0.000 2.160 214 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.251 214 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.251 214 G C 0.394 175.315 174.900 0.035 0.000 1.008 214 G CA 0.540 45.647 45.100 0.010 0.000 0.724 214 G HN 1.711 nan 8.290 nan 0.000 0.514 215 I N 1.965 122.550 120.570 0.026 0.000 2.307 215 I HA 0.393 4.562 4.170 -0.001 0.000 0.287 215 I C 1.167 177.318 176.117 0.058 0.000 1.054 215 I CA 0.418 61.754 61.300 0.061 0.000 1.218 215 I CB 0.618 38.646 38.000 0.046 0.000 1.398 215 I HN 0.319 nan 8.210 nan 0.000 0.475 216 S N 3.145 118.883 115.700 0.063 0.000 2.733 216 S HA 0.182 4.651 4.470 -0.001 0.000 0.247 216 S C 0.055 174.687 174.600 0.052 0.000 1.043 216 S CA -0.564 57.668 58.200 0.053 0.000 1.066 216 S CB 0.325 63.553 63.200 0.045 0.000 1.045 216 S HN 0.683 nan 8.310 nan 0.000 0.586 217 D N 0.371 120.808 120.400 0.061 0.000 2.547 217 D HA 0.270 4.909 4.640 -0.001 0.000 0.231 217 D C 0.750 177.086 176.300 0.061 0.000 1.099 217 D CA -0.785 53.246 54.000 0.053 0.000 0.901 217 D CB 1.581 42.408 40.800 0.045 0.000 1.478 217 D HN 0.005 nan 8.370 nan 0.000 0.471 218 L N 2.131 123.381 121.223 0.046 0.000 2.042 218 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 218 L C 1.868 178.767 176.870 0.048 0.000 1.076 218 L CA 2.029 56.895 54.840 0.044 0.000 0.749 218 L CB -1.319 40.758 42.059 0.031 0.000 0.893 218 L HN 0.614 nan 8.230 nan 0.000 0.432 219 N N -1.609 117.114 118.700 0.038 0.000 2.142 219 N HA -0.165 4.575 4.740 -0.001 0.000 0.186 219 N C 1.654 177.194 175.510 0.050 0.000 1.023 219 N CA 1.874 54.939 53.050 0.026 0.000 0.852 219 N CB -0.147 38.343 38.487 0.004 0.000 0.998 219 N HN 0.405 nan 8.380 nan 0.000 0.424 220 T N -0.166 114.436 114.554 0.080 0.000 2.737 220 T HA -0.034 4.315 4.350 -0.001 0.000 0.265 220 T C 1.865 176.694 174.700 0.216 0.000 1.038 220 T CA 1.327 63.506 62.100 0.133 0.000 1.144 220 T CB -0.679 68.287 68.868 0.162 0.000 0.866 220 T HN 0.398 nan 8.240 nan 0.000 0.434 221 A N 1.623 124.566 122.820 0.205 0.000 1.892 221 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 221 A C 2.617 180.311 177.584 0.183 0.000 1.188 221 A CA 2.228 54.408 52.037 0.237 0.000 0.631 221 A CB -1.070 18.025 19.000 0.157 0.000 0.822 221 A HN 0.451 nan 8.150 nan 0.000 0.447 222 S N -1.583 114.174 115.700 0.096 0.000 2.383 222 S HA -0.202 4.268 4.470 -0.001 0.000 0.229 222 S C 1.851 176.473 174.600 0.038 0.000 1.030 222 S CA 1.222 59.443 58.200 0.035 0.000 1.002 222 S CB -0.627 62.581 63.200 0.013 0.000 0.829 222 S HN 0.812 nan 8.310 nan 0.000 0.467 223 H N -0.630 118.382 119.070 -0.096 0.000 2.319 223 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 223 H C 1.862 177.044 175.328 -0.245 0.000 1.092 223 H CA 1.740 57.661 56.048 -0.211 0.000 1.302 223 H CB -0.105 29.462 29.762 -0.325 0.000 1.373 223 H HN 0.433 nan 8.280 nan 0.000 0.497 224 Y N 0.533 120.774 120.300 -0.098 0.000 2.200 224 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 224 Y C 2.690 178.463 175.900 -0.210 0.000 1.137 224 Y CA 1.083 59.111 58.100 -0.119 0.000 1.163 224 Y CB -0.268 38.254 38.460 0.104 0.000 0.988 224 Y HN 0.201 nan 8.280 nan 0.000 0.518 225 I N -0.570 119.869 120.570 -0.219 0.000 2.163 225 I HA -0.337 3.832 4.170 -0.001 0.000 0.243 225 I C 2.163 178.043 176.117 -0.394 0.000 1.085 225 I CA 1.395 62.264 61.300 -0.719 0.000 1.347 225 I CB -0.551 37.165 38.000 -0.474 0.000 1.044 225 I HN 0.185 nan 8.210 nan 0.000 0.408 226 L N -0.034 121.079 121.223 -0.183 0.000 2.046 226 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 226 L C 2.554 179.386 176.870 -0.062 0.000 1.077 226 L CA 1.287 56.077 54.840 -0.085 0.000 0.747 226 L CB -0.466 41.586 42.059 -0.013 0.000 0.896 226 L HN 0.252 nan 8.230 nan 0.000 0.432 227 L N -0.472 120.672 121.223 -0.131 0.000 2.043 227 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 227 L C 2.816 179.626 176.870 -0.100 0.000 1.075 227 L CA 1.480 56.185 54.840 -0.224 0.000 0.752 227 L CB -0.659 41.197 42.059 -0.338 0.000 0.891 227 L HN 0.275 nan 8.230 nan 0.000 0.432 228 A N -0.401 122.375 122.820 -0.073 0.000 1.930 228 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 228 A C 2.370 179.971 177.584 0.029 0.000 1.175 228 A CA 1.400 53.443 52.037 0.009 0.000 0.627 228 A CB -0.411 18.584 19.000 -0.009 0.000 0.815 228 A HN 0.314 nan 8.150 nan 0.000 0.443 229 R N -0.868 119.614 120.500 -0.030 0.000 2.066 229 R HA -0.036 4.303 4.340 -0.001 0.000 0.232 229 R C 2.427 178.773 176.300 0.077 0.000 1.131 229 R CA 1.230 57.334 56.100 0.006 0.000 0.955 229 R CB -0.241 30.040 30.300 -0.032 0.000 0.851 229 R HN 0.354 nan 8.270 nan 0.000 0.432 230 R N -0.444 120.143 120.500 0.146 0.000 2.092 230 R HA -0.081 4.259 4.340 -0.001 0.000 0.231 230 R C 1.859 178.299 176.300 0.234 0.000 1.119 230 R CA 1.364 57.594 56.100 0.215 0.000 0.970 230 R CB -0.241 30.271 30.300 0.352 0.000 0.864 230 R HN 0.224 nan 8.270 nan 0.000 0.440 231 F N -0.753 119.197 119.950 0.000 0.000 2.559 231 F HA 0.214 4.740 4.527 -0.001 0.000 0.286 231 F C 0.981 176.791 175.800 0.016 0.000 1.108 231 F CA -0.265 57.742 58.000 0.011 0.000 1.436 231 F CB 0.013 39.023 39.000 0.015 0.000 1.130 231 F HN -0.109 nan 8.300 nan 0.000 0.584 243 R N 5.075 125.317 120.500 -0.429 0.000 2.698 243 R HA 0.631 4.970 4.340 -0.001 0.000 0.275 243 R C -1.737 174.255 176.300 -0.514 0.000 1.001 243 R CA -1.018 54.910 56.100 -0.286 0.000 0.896 243 R CB 2.436 32.592 30.300 -0.240 0.000 1.218 243 R HN 0.621 nan 8.270 nan 0.000 0.462 244 I N 0.381 120.853 120.570 -0.165 0.000 2.392 244 I HA 0.385 4.554 4.170 -0.001 0.000 0.295 244 I C 0.801 176.856 176.117 -0.104 0.000 0.985 244 I CA -0.142 61.092 61.300 -0.110 0.000 1.221 244 I CB 1.947 39.976 38.000 0.050 0.000 1.366 244 I HN 0.647 nan 8.210 nan 0.000 0.467 245 G N 3.300 112.028 108.800 -0.120 0.000 2.370 245 G HA2 0.586 4.546 3.960 -0.001 0.000 0.317 245 G HA3 0.586 4.546 3.960 -0.001 0.000 0.317 245 G C -0.949 173.922 174.900 -0.049 0.000 1.162 245 G CA -0.260 44.787 45.100 -0.090 0.000 0.922 245 G HN 0.523 nan 8.290 nan 0.000 0.454 246 S N 0.461 116.158 115.700 -0.005 0.000 2.537 246 S HA 0.488 4.958 4.470 -0.001 0.000 0.271 246 S C 0.968 175.610 174.600 0.071 0.000 1.148 246 S CA 0.138 58.354 58.200 0.028 0.000 0.868 246 S CB 1.512 64.742 63.200 0.050 0.000 1.115 246 S HN 1.095 nan 8.310 nan 0.000 0.461 247 S N 1.860 117.588 115.700 0.047 0.000 2.524 247 S HA 0.091 4.560 4.470 -0.001 0.000 0.216 247 S C 1.253 175.948 174.600 0.159 0.000 0.987 247 S CA 0.885 59.111 58.200 0.043 0.000 0.909 247 S CB -0.139 63.057 63.200 -0.006 0.000 0.781 247 S HN 1.035 nan 8.310 nan 0.000 0.521 248 S N 0.050 115.839 115.700 0.149 0.000 2.589 248 S HA 0.273 4.742 4.470 -0.001 0.000 0.235 248 S C 1.358 176.018 174.600 0.101 0.000 1.051 248 S CA 0.017 58.300 58.200 0.139 0.000 0.978 248 S CB -0.479 62.771 63.200 0.083 0.000 0.929 248 S HN 0.264 nan 8.310 nan 0.000 0.523 249 L N 2.840 124.115 121.223 0.087 0.000 2.012 249 L HA 0.079 4.418 4.340 -0.001 0.000 0.210 249 L C 2.330 179.191 176.870 -0.014 0.000 1.073 249 L CA 1.723 56.587 54.840 0.041 0.000 0.748 249 L CB -0.890 41.198 42.059 0.047 0.000 0.891 249 L HN 0.242 nan 8.230 nan 0.000 0.431 250 V N -0.089 119.776 119.914 -0.083 0.000 2.392 250 V HA -0.330 3.790 4.120 -0.001 0.000 0.249 250 V C 2.487 178.471 176.094 -0.184 0.000 1.059 250 V CA 2.191 64.359 62.300 -0.220 0.000 1.051 250 V CB -0.598 30.916 31.823 -0.515 0.000 0.658 250 V HN 0.451 nan 8.190 nan 0.000 0.455 251 I N -0.368 120.125 120.570 -0.128 0.000 2.179 251 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 251 I C 2.586 178.687 176.117 -0.027 0.000 1.088 251 I CA 1.719 62.987 61.300 -0.054 0.000 1.357 251 I CB -0.496 37.516 38.000 0.020 0.000 1.051 251 I HN 0.212 nan 8.210 nan 0.000 0.409 252 K N 1.324 121.719 120.400 -0.009 0.000 2.057 252 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 252 K C 2.126 178.722 176.600 -0.006 0.000 1.049 252 K CA 1.442 57.730 56.287 0.002 0.000 0.931 252 K CB -0.074 32.435 32.500 0.015 0.000 0.714 252 K HN 0.317 nan 8.250 nan 0.000 0.440 253 L N 0.266 121.477 121.223 -0.019 0.000 2.217 253 L HA -0.079 4.260 4.340 -0.001 0.000 0.211 253 L C 2.540 179.395 176.870 -0.025 0.000 1.107 253 L CA 0.739 55.569 54.840 -0.016 0.000 0.783 253 L CB -0.322 41.722 42.059 -0.025 0.000 0.919 253 L HN 0.138 nan 8.230 nan 0.000 0.442 254 R N 0.507 120.978 120.500 -0.049 0.000 2.092 254 R HA -0.134 4.206 4.340 -0.001 0.000 0.231 254 R C 2.241 178.534 176.300 -0.013 0.000 1.119 254 R CA 1.069 57.141 56.100 -0.047 0.000 0.970 254 R CB -0.169 30.092 30.300 -0.065 0.000 0.864 254 R HN 0.382 nan 8.270 nan 0.000 0.440 255 K N 0.293 120.689 120.400 -0.007 0.000 2.057 255 K HA -0.089 4.230 4.320 -0.001 0.000 0.207 255 K C 2.120 178.727 176.600 0.013 0.000 1.049 255 K CA 1.312 57.601 56.287 0.004 0.000 0.931 255 K CB -0.182 32.321 32.500 0.005 0.000 0.714 255 K HN -0.036 nan 8.250 nan 0.000 0.440 256 V N 2.054 121.977 119.914 0.015 0.000 2.287 256 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 256 V C 2.216 178.336 176.094 0.044 0.000 1.053 256 V CA 1.815 64.130 62.300 0.026 0.000 1.027 256 V CB -0.453 31.388 31.823 0.030 0.000 0.646 256 V HN 0.285 nan 8.190 nan 0.000 0.447 257 I N -0.509 120.096 120.570 0.059 0.000 2.226 257 I HA -0.150 4.019 4.170 -0.001 0.000 0.245 257 I C 1.670 177.842 176.117 0.091 0.000 1.100 257 I CA 0.597 61.961 61.300 0.107 0.000 1.374 257 I CB -0.398 37.672 38.000 0.117 0.000 1.057 257 I HN 0.243 nan 8.210 nan 0.000 0.413 258 S N 0.000 115.733 115.700 0.055 0.000 2.498 258 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 258 S CA 0.000 58.228 58.200 0.046 0.000 1.107 258 S CB 0.000 63.217 63.200 0.028 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517