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 3khs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDYDLAKET AAWLNKQLQI RPVLGIVCGS GLGKIGDSLE TSITVAYSDI DATA SEQUENCE PNFPXXXXXX XAGSLIFGSV NGVSCVCMKG RFHLYEGHTA ARATFPMRVF DATA SEQUENCE KALGVKIVVL TNAAGGLNPS YRPGDFMVVR DHINLPGLAG ANPLTGPNDD DATA SEQUENCE TEGERFPSMT SVYDKTLRKY AISAARELGM SYATHEGVYC CVNGPSFETP DATA SEQUENCE AEcKILRLMG SDAVGMSTAP ETIVAKHGGM RCLAVSLISN VIASNcEXXX DATA SEQUENCE XXXXXXXXXA GEEASARMTA LVKLVIEKIR GEL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.002 0.000 1.302 2 T N -0.513 114.068 114.554 0.044 0.000 2.816 2 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 2 T C 0.684 175.437 174.700 0.088 0.000 0.993 2 T CA -0.341 61.794 62.100 0.059 0.000 0.994 2 T CB 0.725 69.647 68.868 0.091 0.000 1.025 2 T HN 0.646 nan 8.240 nan 0.000 0.529 3 D N -0.283 120.174 120.400 0.093 0.000 2.133 3 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 3 D C 1.491 177.968 176.300 0.296 0.000 0.997 3 D CA 1.549 55.639 54.000 0.152 0.000 0.840 3 D CB -0.384 40.502 40.800 0.144 0.000 0.947 3 D HN 0.675 nan 8.370 nan 0.000 0.452 4 Y N 2.083 122.452 120.300 0.116 0.000 2.165 4 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 4 Y C 1.879 177.843 175.900 0.107 0.000 1.155 4 Y CA 1.366 59.529 58.100 0.106 0.000 1.164 4 Y CB -0.192 38.311 38.460 0.071 0.000 0.978 4 Y HN -0.113 nan 8.280 nan 0.000 0.513 5 D N -0.204 120.269 120.400 0.123 0.000 2.117 5 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 5 D C 2.348 178.673 176.300 0.042 0.000 0.987 5 D CA 1.418 55.438 54.000 0.033 0.000 0.829 5 D CB -0.307 40.527 40.800 0.057 0.000 0.961 5 D HN 0.361 nan 8.370 nan 0.000 0.460 6 L N 0.621 121.910 121.223 0.111 0.000 2.141 6 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 6 L C 2.521 179.583 176.870 0.321 0.000 1.094 6 L CA 0.733 55.671 54.840 0.163 0.000 0.763 6 L CB -0.399 41.707 42.059 0.078 0.000 0.908 6 L HN -0.032 nan 8.230 nan 0.000 0.437 7 A N 0.397 123.406 122.820 0.316 0.000 1.877 7 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 7 A C 2.320 179.894 177.584 -0.017 0.000 1.186 7 A CA 1.569 53.646 52.037 0.066 0.000 0.620 7 A CB -0.304 18.646 19.000 -0.083 0.000 0.822 7 A HN 0.275 nan 8.150 nan 0.000 0.443 8 K N -0.561 119.774 120.400 -0.108 0.000 2.063 8 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 8 K C 2.140 178.745 176.600 0.008 0.000 1.048 8 K CA 1.630 57.850 56.287 -0.111 0.000 0.928 8 K CB -0.122 32.266 32.500 -0.186 0.000 0.713 8 K HN 0.723 nan 8.250 nan 0.000 0.442 9 E N 0.197 120.427 120.200 0.050 0.000 2.031 9 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 9 E C 1.687 178.380 176.600 0.155 0.000 0.994 9 E CA 1.768 58.222 56.400 0.090 0.000 0.800 9 E CB 0.070 29.817 29.700 0.078 0.000 0.752 9 E HN 0.155 nan 8.360 nan 0.000 0.447 10 T N 0.738 115.407 114.554 0.191 0.000 2.720 10 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 10 T C 1.804 176.674 174.700 0.282 0.000 1.037 10 T CA 1.335 63.591 62.100 0.259 0.000 1.144 10 T CB -0.365 68.711 68.868 0.346 0.000 0.864 10 T HN 0.369 nan 8.240 nan 0.000 0.444 11 A N 1.572 124.500 122.820 0.181 0.000 1.858 11 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 11 A C 2.703 180.365 177.584 0.129 0.000 1.190 11 A CA 1.870 53.996 52.037 0.149 0.000 0.617 11 A CB -1.267 17.777 19.000 0.073 0.000 0.827 11 A HN 0.507 nan 8.150 nan 0.000 0.443 12 A N -1.767 121.120 122.820 0.111 0.000 1.948 12 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 12 A C 1.991 179.647 177.584 0.120 0.000 1.177 12 A CA 1.715 53.803 52.037 0.085 0.000 0.636 12 A CB -0.910 18.137 19.000 0.077 0.000 0.815 12 A HN 0.899 nan 8.150 nan 0.000 0.449 13 W N 0.351 121.649 121.300 -0.003 0.000 2.436 13 W HA -0.024 4.636 4.660 -0.000 0.000 0.284 13 W C 1.638 178.130 176.519 -0.044 0.000 1.225 13 W CA 1.545 58.882 57.345 -0.013 0.000 1.271 13 W CB -0.131 29.336 29.460 0.012 0.000 1.114 13 W HN 0.251 nan 8.180 nan 0.000 0.559 14 L N 0.261 121.534 121.223 0.084 0.000 2.072 14 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 14 L C 2.129 178.793 176.870 -0.344 0.000 1.079 14 L CA 1.590 56.320 54.840 -0.184 0.000 0.752 14 L CB -1.197 40.901 42.059 0.065 0.000 0.906 14 L HN -0.038 nan 8.230 nan 0.000 0.436 15 N N 0.271 118.862 118.700 -0.182 0.000 2.364 15 N HA -0.173 4.566 4.740 -0.000 0.000 0.183 15 N C 1.666 177.037 175.510 -0.232 0.000 1.022 15 N CA 0.834 53.768 53.050 -0.193 0.000 0.883 15 N CB 0.075 38.508 38.487 -0.090 0.000 0.965 15 N HN 0.202 nan 8.380 nan 0.000 0.438 16 K N -0.125 120.114 120.400 -0.268 0.000 2.160 16 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 16 K C 0.943 177.367 176.600 -0.293 0.000 1.047 16 K CA 1.179 57.307 56.287 -0.264 0.000 0.930 16 K CB -0.041 32.263 32.500 -0.327 0.000 0.720 16 K HN 0.484 nan 8.250 nan 0.000 0.450 17 Q N 0.359 119.924 119.800 -0.392 0.000 2.222 17 Q HA 0.211 4.550 4.340 -0.000 0.000 0.206 17 Q C -0.361 175.432 176.000 -0.344 0.000 0.877 17 Q CA -0.042 55.540 55.803 -0.368 0.000 0.958 17 Q CB 0.361 28.828 28.738 -0.452 0.000 1.075 17 Q HN 0.193 nan 8.270 nan 0.000 0.483 18 L N 0.346 121.383 121.223 -0.310 0.000 2.362 18 L HA 0.284 4.624 4.340 -0.000 0.000 0.271 18 L C 0.940 177.717 176.870 -0.155 0.000 1.002 18 L CA -0.540 54.143 54.840 -0.261 0.000 0.818 18 L CB 1.889 43.763 42.059 -0.307 0.000 1.298 18 L HN 0.044 nan 8.230 nan 0.000 0.420 19 Q N 2.192 121.925 119.800 -0.112 0.000 2.165 19 Q HA 0.253 4.593 4.340 -0.000 0.000 0.197 19 Q C -0.107 175.861 176.000 -0.054 0.000 0.952 19 Q CA 0.961 56.719 55.803 -0.074 0.000 0.848 19 Q CB 0.762 29.466 28.738 -0.056 0.000 0.931 19 Q HN 0.523 nan 8.270 nan 0.000 0.470 20 I N 1.404 121.949 120.570 -0.042 0.000 2.466 20 I HA 0.290 4.459 4.170 -0.000 0.000 0.289 20 I C -0.628 175.487 176.117 -0.003 0.000 1.026 20 I CA -0.847 60.441 61.300 -0.019 0.000 1.078 20 I CB 1.986 39.982 38.000 -0.007 0.000 1.249 20 I HN -0.081 nan 8.210 nan 0.000 0.429 21 R N 5.667 126.166 120.500 -0.001 0.000 2.537 21 R HA 0.259 4.599 4.340 -0.000 0.000 0.280 21 R C -2.416 173.904 176.300 0.033 0.000 1.058 21 R CA -1.280 54.832 56.100 0.019 0.000 1.057 21 R CB -0.143 30.162 30.300 0.008 0.000 0.973 21 R HN 0.256 nan 8.270 nan 0.000 0.438 22 P HA -0.059 nan 4.420 nan 0.000 0.271 22 P C -0.097 177.184 177.300 -0.033 0.000 1.216 22 P CA -0.024 63.075 63.100 -0.001 0.000 0.776 22 P CB 0.938 32.597 31.700 -0.068 0.000 0.881 23 V N 3.401 123.292 119.914 -0.038 0.000 3.570 23 V HA 0.293 4.413 4.120 -0.000 0.000 0.257 23 V C 0.234 176.310 176.094 -0.030 0.000 1.272 23 V CA 0.243 62.530 62.300 -0.023 0.000 1.079 23 V CB -0.114 31.705 31.823 -0.007 0.000 0.829 23 V HN 0.329 nan 8.190 nan 0.000 0.454 24 L N 0.501 121.691 121.223 -0.056 0.000 2.365 24 L HA 0.898 5.238 4.340 -0.000 0.000 0.273 24 L C -0.032 176.769 176.870 -0.116 0.000 1.000 24 L CA -0.112 54.701 54.840 -0.045 0.000 0.819 24 L CB 1.741 43.788 42.059 -0.019 0.000 1.284 24 L HN 0.158 nan 8.230 nan 0.000 0.418 25 G N 4.897 113.662 108.800 -0.059 0.000 2.432 25 G HA2 0.729 4.689 3.960 -0.000 0.000 0.331 25 G HA3 0.729 4.689 3.960 -0.000 0.000 0.331 25 G C -1.271 173.721 174.900 0.154 0.000 1.170 25 G CA -0.569 44.479 45.100 -0.088 0.000 0.943 25 G HN 0.562 nan 8.290 nan 0.000 0.483 26 I N 0.557 121.251 120.570 0.208 0.000 2.569 26 I HA 0.319 4.488 4.170 -0.000 0.000 0.290 26 I C -0.869 175.382 176.117 0.224 0.000 1.088 26 I CA -0.987 60.412 61.300 0.165 0.000 1.047 26 I CB 2.680 40.714 38.000 0.057 0.000 1.237 26 I HN 0.121 nan 8.210 nan 0.000 0.421 27 V N 4.556 124.546 119.914 0.126 0.000 2.378 27 V HA 0.309 4.429 4.120 -0.000 0.000 0.288 27 V C -0.317 175.796 176.094 0.032 0.000 1.016 27 V CA -0.623 61.717 62.300 0.067 0.000 0.840 27 V CB 1.499 33.300 31.823 -0.035 0.000 0.994 27 V HN 0.788 nan 8.190 nan 0.000 0.431 28 C N 4.804 124.130 119.300 0.044 0.000 2.325 28 C HA 0.676 5.136 4.460 -0.000 0.000 0.347 28 C C 1.436 176.445 174.990 0.032 0.000 1.263 28 C CA -0.327 58.710 59.018 0.030 0.000 1.806 28 C CB -0.023 27.740 27.740 0.038 0.000 2.405 28 C HN 1.071 nan 8.230 nan 0.000 0.537 29 G N 2.479 111.295 108.800 0.027 0.000 2.489 29 G HA2 0.312 4.272 3.960 -0.000 0.000 0.271 29 G HA3 0.312 4.272 3.960 -0.000 0.000 0.271 29 G C -0.036 174.915 174.900 0.086 0.000 1.427 29 G CA -0.288 44.847 45.100 0.058 0.000 1.057 29 G HN 0.730 nan 8.290 nan 0.000 0.532 30 S N -0.444 115.328 115.700 0.120 0.000 2.515 30 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 30 S C 1.338 175.990 174.600 0.087 0.000 1.265 30 S CA 0.895 59.162 58.200 0.113 0.000 1.079 30 S CB 0.433 63.710 63.200 0.129 0.000 0.877 30 S HN 1.873 nan 8.310 nan 0.000 0.493 31 G N 2.873 111.717 108.800 0.074 0.000 2.168 31 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.263 31 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.263 31 G C 0.311 175.246 174.900 0.058 0.000 0.977 31 G CA 0.264 45.402 45.100 0.064 0.000 0.659 31 G HN 0.671 nan 8.290 nan 0.000 0.533 32 L N 0.610 121.865 121.223 0.053 0.000 2.928 32 L HA 0.378 4.718 4.340 -0.000 0.000 0.246 32 L C 2.400 179.290 176.870 0.033 0.000 1.239 32 L CA 0.263 55.127 54.840 0.040 0.000 1.035 32 L CB 0.018 42.091 42.059 0.024 0.000 1.360 32 L HN 0.198 nan 8.230 nan 0.000 0.529 33 G N 0.511 109.332 108.800 0.035 0.000 2.446 33 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 33 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 33 G C 1.600 176.512 174.900 0.020 0.000 1.168 33 G CA 0.333 45.449 45.100 0.026 0.000 0.771 33 G HN 0.163 nan 8.290 nan 0.000 0.551 34 K N 0.513 120.927 120.400 0.023 0.000 2.259 34 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 34 K C 2.300 178.910 176.600 0.018 0.000 1.044 34 K CA 0.931 57.231 56.287 0.021 0.000 0.931 34 K CB -0.577 31.940 32.500 0.028 0.000 0.726 34 K HN 0.491 nan 8.250 nan 0.000 0.467 35 I N 0.246 120.827 120.570 0.018 0.000 2.315 35 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 35 I C 2.372 178.493 176.117 0.007 0.000 1.125 35 I CA 1.454 62.762 61.300 0.014 0.000 1.392 35 I CB -0.715 37.291 38.000 0.010 0.000 1.065 35 I HN 0.223 nan 8.210 nan 0.000 0.424 36 G N 0.527 109.330 108.800 0.005 0.000 2.432 36 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 36 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 36 G C 1.149 176.047 174.900 -0.004 0.000 1.135 36 G CA 0.674 45.772 45.100 -0.004 0.000 0.767 36 G HN 0.330 nan 8.290 nan 0.000 0.550 37 D N 0.488 120.889 120.400 0.002 0.000 2.309 37 D HA -0.072 4.568 4.640 -0.000 0.000 0.212 37 D C 2.360 178.662 176.300 0.003 0.000 0.968 37 D CA 0.859 54.860 54.000 0.003 0.000 0.882 37 D CB -0.136 40.667 40.800 0.006 0.000 0.918 37 D HN 0.290 nan 8.370 nan 0.000 0.503 38 S N -0.480 115.221 115.700 0.002 0.000 2.515 38 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 38 S C 0.647 175.246 174.600 -0.002 0.000 0.987 38 S CA -0.088 58.113 58.200 0.002 0.000 0.936 38 S CB -0.056 63.146 63.200 0.003 0.000 0.766 38 S HN 0.011 nan 8.310 nan 0.000 0.528 39 L N 2.793 124.013 121.223 -0.005 0.000 2.319 39 L HA 0.354 4.694 4.340 -0.000 0.000 0.280 39 L C 0.241 177.111 176.870 0.001 0.000 1.099 39 L CA 0.269 55.105 54.840 -0.006 0.000 0.828 39 L CB 0.949 43.001 42.059 -0.011 0.000 1.150 39 L HN 0.171 nan 8.230 nan 0.000 0.442 40 E N 1.336 121.537 120.200 0.001 0.000 2.242 40 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 40 E C -0.084 176.519 176.600 0.005 0.000 1.002 40 E CA -0.575 55.826 56.400 0.002 0.000 0.841 40 E CB 0.779 30.478 29.700 -0.001 0.000 1.109 40 E HN 0.578 nan 8.360 nan 0.000 0.394 41 T N 0.774 115.330 114.554 0.003 0.000 3.803 41 T HA -0.198 4.152 4.350 -0.000 0.000 0.376 41 T C -0.136 174.571 174.700 0.011 0.000 0.761 41 T CA 0.916 63.018 62.100 0.002 0.000 1.962 41 T CB -1.807 67.060 68.868 -0.002 0.000 1.780 41 T HN 0.600 nan 8.240 nan 0.000 0.771 42 S N 0.667 116.376 115.700 0.016 0.000 2.537 42 S HA 0.713 5.183 4.470 -0.000 0.000 0.275 42 S C 0.117 174.737 174.600 0.033 0.000 1.272 42 S CA -1.150 57.071 58.200 0.034 0.000 1.050 42 S CB 1.141 64.358 63.200 0.028 0.000 0.961 42 S HN 0.350 nan 8.310 nan 0.000 0.496 43 I N 2.611 123.219 120.570 0.064 0.000 2.412 43 I HA 0.401 4.571 4.170 -0.000 0.000 0.296 43 I C 0.282 176.458 176.117 0.098 0.000 0.987 43 I CA -0.383 60.939 61.300 0.037 0.000 1.180 43 I CB 1.105 39.088 38.000 -0.028 0.000 1.340 43 I HN 0.679 nan 8.210 nan 0.000 0.455 44 T N 5.574 120.160 114.554 0.053 0.000 2.807 44 T HA 0.597 4.947 4.350 -0.000 0.000 0.279 44 T C -0.348 174.383 174.700 0.052 0.000 0.993 44 T CA -0.406 61.730 62.100 0.060 0.000 0.970 44 T CB 1.834 70.712 68.868 0.017 0.000 0.950 44 T HN 0.268 nan 8.240 nan 0.000 0.441 45 V N 2.897 122.860 119.914 0.082 0.000 2.409 45 V HA 0.648 4.768 4.120 -0.000 0.000 0.290 45 V C 0.472 176.587 176.094 0.035 0.000 1.017 45 V CA -1.283 61.069 62.300 0.087 0.000 0.841 45 V CB 1.190 33.108 31.823 0.159 0.000 1.003 45 V HN 1.106 nan 8.190 nan 0.000 0.426 46 A N 3.435 126.270 122.820 0.024 0.000 2.498 46 A HA 0.348 4.667 4.320 -0.000 0.000 0.239 46 A C 0.705 178.326 177.584 0.061 0.000 1.068 46 A CA 0.183 52.208 52.037 -0.020 0.000 0.766 46 A CB -0.056 18.959 19.000 0.025 0.000 1.003 46 A HN 0.754 nan 8.150 nan 0.000 0.497 47 Y N 1.865 122.208 120.300 0.071 0.000 2.207 47 Y HA -0.232 4.318 4.550 -0.000 0.000 0.287 47 Y C 2.944 178.902 175.900 0.098 0.000 1.156 47 Y CA 1.820 59.970 58.100 0.083 0.000 1.182 47 Y CB -1.023 37.628 38.460 0.320 0.000 0.979 47 Y HN 0.815 nan 8.280 nan 0.000 0.521 48 S N -0.783 115.072 115.700 0.258 0.000 2.442 48 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 48 S C 1.184 175.843 174.600 0.098 0.000 1.007 48 S CA 1.538 59.840 58.200 0.171 0.000 0.965 48 S CB -0.260 63.020 63.200 0.135 0.000 0.773 48 S HN 0.399 nan 8.310 nan 0.000 0.504 49 D N 0.896 121.351 120.400 0.093 0.000 2.360 49 D HA 0.305 4.945 4.640 -0.000 0.000 0.210 49 D C 0.308 176.561 176.300 -0.078 0.000 1.047 49 D CA 0.029 54.065 54.000 0.060 0.000 0.854 49 D CB 0.081 40.978 40.800 0.162 0.000 0.936 49 D HN 0.473 nan 8.370 nan 0.000 0.514 50 I N 2.727 123.258 120.570 -0.066 0.000 2.416 50 I HA 0.138 4.308 4.170 -0.000 0.000 0.288 50 I C -2.194 173.786 176.117 -0.228 0.000 1.051 50 I CA -1.867 59.292 61.300 -0.234 0.000 1.375 50 I CB 0.813 38.623 38.000 -0.318 0.000 1.407 50 I HN -0.395 nan 8.210 nan 0.000 0.516 51 P HA 0.126 nan 4.420 nan 0.000 0.267 51 P C -0.109 177.215 177.300 0.041 0.000 1.205 51 P CA 0.227 63.162 63.100 -0.274 0.000 0.765 51 P CB 0.368 31.788 31.700 -0.466 0.000 0.828 52 N N -0.670 118.036 118.700 0.010 0.000 2.967 52 N HA -0.197 4.543 4.740 -0.000 0.000 0.218 52 N C -0.150 175.381 175.510 0.035 0.000 0.870 52 N CA 1.016 54.050 53.050 -0.027 0.000 1.030 52 N CB -1.882 36.624 38.487 0.031 0.000 1.027 52 N HN 0.324 nan 8.380 nan 0.000 0.603 53 F N 2.068 122.025 119.950 0.013 0.000 2.418 53 F HA 0.339 4.866 4.527 -0.000 0.000 0.341 53 F C -1.095 174.559 175.800 -0.243 0.000 1.120 53 F CA -1.352 56.635 58.000 -0.022 0.000 1.232 53 F CB 0.151 39.201 39.000 0.084 0.000 1.175 53 F HN -0.107 nan 8.300 nan 0.000 0.569 63 G N 0.874 109.713 108.800 0.064 0.000 2.444 63 G HA2 0.560 4.520 3.960 -0.000 0.000 0.268 63 G HA3 0.560 4.520 3.960 -0.000 0.000 0.268 63 G C 0.076 174.425 174.900 -0.918 0.000 1.203 63 G CA 0.548 45.537 45.100 -0.185 0.000 0.835 63 G HN 1.244 nan 8.290 nan 0.000 0.543 64 S N 0.236 115.247 115.700 -1.148 0.000 2.564 64 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 64 S C -1.257 172.975 174.600 -0.614 0.000 1.124 64 S CA -0.883 56.807 58.200 -0.850 0.000 0.869 64 S CB 2.041 65.048 63.200 -0.320 0.000 1.105 64 S HN 0.599 nan 8.310 nan 0.000 0.472 65 L N 1.969 123.048 121.223 -0.241 0.000 2.296 65 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 65 L C -1.236 175.638 176.870 0.006 0.000 1.023 65 L CA -0.793 54.061 54.840 0.022 0.000 0.812 65 L CB 0.770 42.953 42.059 0.207 0.000 1.223 65 L HN 0.783 nan 8.230 nan 0.000 0.421 66 I N 5.055 125.569 120.570 -0.094 0.000 2.378 66 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 66 I C -1.086 174.920 176.117 -0.186 0.000 0.992 66 I CA -0.435 60.838 61.300 -0.045 0.000 1.154 66 I CB 1.332 39.308 38.000 -0.040 0.000 1.315 66 I HN 0.409 nan 8.210 nan 0.000 0.448 67 F N 3.858 123.782 119.950 -0.043 0.000 2.458 67 F HA 0.805 5.332 4.527 -0.000 0.000 0.336 67 F C 0.701 176.471 175.800 -0.050 0.000 1.114 67 F CA -0.381 57.585 58.000 -0.058 0.000 0.987 67 F CB 2.005 40.964 39.000 -0.068 0.000 1.130 67 F HN 0.519 nan 8.300 nan 0.000 0.458 68 G N 0.642 109.498 108.800 0.093 0.000 2.342 68 G HA2 0.479 4.439 3.960 -0.000 0.000 0.297 68 G HA3 0.479 4.439 3.960 -0.000 0.000 0.297 68 G C -1.689 173.219 174.900 0.014 0.000 1.313 68 G CA -0.872 44.257 45.100 0.048 0.000 0.830 68 G HN 0.696 nan 8.290 nan 0.000 0.506 69 S N -1.587 114.117 115.700 0.006 0.000 2.638 69 S HA 0.865 5.335 4.470 -0.000 0.000 0.298 69 S C -0.795 173.800 174.600 -0.008 0.000 1.111 69 S CA -0.849 57.349 58.200 -0.003 0.000 1.027 69 S CB 2.075 65.274 63.200 -0.002 0.000 1.064 69 S HN 1.336 nan 8.310 nan 0.000 0.525 70 V N 1.864 121.771 119.914 -0.011 0.000 2.711 70 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 70 V C -0.667 175.419 176.094 -0.012 0.000 1.097 70 V CA -1.056 61.238 62.300 -0.011 0.000 0.906 70 V CB 1.436 33.252 31.823 -0.012 0.000 1.015 70 V HN 1.006 nan 8.190 nan 0.000 0.427 71 N N 3.340 122.033 118.700 -0.012 0.000 2.701 71 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 71 N C 1.221 176.721 175.510 -0.016 0.000 1.046 71 N CA 1.836 54.877 53.050 -0.015 0.000 0.733 71 N CB -0.920 37.555 38.487 -0.020 0.000 0.973 71 N HN 1.733 nan 8.380 nan 0.000 0.541 72 G N -3.026 105.766 108.800 -0.013 0.000 2.162 72 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 72 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 72 G C -0.026 174.867 174.900 -0.011 0.000 0.976 72 G CA 0.361 45.454 45.100 -0.012 0.000 0.655 72 G HN 0.478 nan 8.290 nan 0.000 0.533 73 V N 1.808 121.715 119.914 -0.012 0.000 2.435 73 V HA 0.634 4.754 4.120 -0.000 0.000 0.290 73 V C 0.818 176.904 176.094 -0.013 0.000 1.030 73 V CA -0.126 62.167 62.300 -0.012 0.000 0.881 73 V CB 1.800 33.616 31.823 -0.013 0.000 0.983 73 V HN 0.850 nan 8.190 nan 0.000 0.445 74 S N 3.987 119.681 115.700 -0.010 0.000 2.481 74 S HA 0.474 4.944 4.470 -0.000 0.000 0.276 74 S C -0.251 174.332 174.600 -0.029 0.000 1.247 74 S CA -0.621 57.576 58.200 -0.006 0.000 1.053 74 S CB 0.300 63.505 63.200 0.008 0.000 0.925 74 S HN 0.702 nan 8.310 nan 0.000 0.491 75 C N 2.370 121.641 119.300 -0.048 0.000 2.848 75 C HA 0.872 5.332 4.460 -0.000 0.000 0.317 75 C C 0.178 175.032 174.990 -0.227 0.000 1.260 75 C CA -0.862 58.084 59.018 -0.119 0.000 1.656 75 C CB 1.407 29.090 27.740 -0.096 0.000 2.174 75 C HN 0.851 nan 8.230 nan 0.000 0.479 76 V N 1.325 120.991 119.914 -0.412 0.000 2.531 76 V HA 0.749 4.869 4.120 -0.000 0.000 0.301 76 V C -0.718 175.087 176.094 -0.481 0.000 1.034 76 V CA -0.179 61.672 62.300 -0.749 0.000 0.865 76 V CB 1.170 32.326 31.823 -1.110 0.000 0.995 76 V HN 1.165 nan 8.190 nan 0.000 0.424 77 C N 8.156 127.266 119.300 -0.318 0.000 2.369 77 C HA 0.684 5.144 4.460 -0.000 0.000 0.322 77 C C -0.153 174.871 174.990 0.056 0.000 1.258 77 C CA -0.741 58.238 59.018 -0.065 0.000 1.487 77 C CB 0.939 28.648 27.740 -0.050 0.000 2.165 77 C HN 0.986 nan 8.230 nan 0.000 0.483 78 M N 5.136 124.876 119.600 0.234 0.000 2.084 78 M HA 0.270 4.750 4.480 -0.000 0.000 0.351 78 M C 0.047 176.461 176.300 0.190 0.000 1.240 78 M CA 0.212 55.704 55.300 0.319 0.000 1.083 78 M CB 0.889 33.697 32.600 0.347 0.000 1.593 78 M HN 0.636 nan 8.290 nan 0.000 0.463 79 K N 3.225 123.700 120.400 0.124 0.000 2.229 79 K HA 0.482 4.802 4.320 -0.000 0.000 0.247 79 K C -0.430 176.222 176.600 0.086 0.000 1.117 79 K CA -0.051 56.261 56.287 0.040 0.000 1.036 79 K CB 0.267 32.737 32.500 -0.050 0.000 1.654 79 K HN 0.920 nan 8.250 nan 0.000 0.405 80 G N 2.536 111.413 108.800 0.128 0.000 2.697 80 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.684 80 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.684 80 G C -1.211 173.691 174.900 0.004 0.000 1.274 80 G CA -0.948 44.222 45.100 0.116 0.000 0.806 80 G HN 0.615 nan 8.290 nan 0.000 0.644 81 R N -0.570 119.822 120.500 -0.181 0.000 2.987 81 R HA 0.927 5.267 4.340 -0.000 0.000 0.248 81 R C -1.097 174.792 176.300 -0.685 0.000 1.264 81 R CA -1.137 54.692 56.100 -0.452 0.000 1.026 81 R CB 0.988 31.103 30.300 -0.309 0.000 1.286 81 R HN 0.434 nan 8.270 nan 0.000 0.483 82 F N -0.264 119.557 119.950 -0.215 0.000 2.508 82 F HA 0.476 5.003 4.527 -0.000 0.000 0.325 82 F C -0.304 175.345 175.800 -0.252 0.000 1.090 82 F CA -0.681 57.260 58.000 -0.098 0.000 0.945 82 F CB 1.826 40.702 39.000 -0.206 0.000 1.156 82 F HN 0.457 nan 8.300 nan 0.000 0.463 83 H N 1.767 120.831 119.070 -0.009 0.000 2.622 83 H HA 0.398 4.954 4.556 -0.000 0.000 0.363 83 H C 0.388 175.554 175.328 -0.270 0.000 1.151 83 H CA -0.877 55.009 56.048 -0.270 0.000 1.184 83 H CB 1.420 30.665 29.762 -0.862 0.000 1.643 83 H HN 0.432 nan 8.280 nan 0.000 0.531 84 L N 0.945 122.146 121.223 -0.036 0.000 2.127 84 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 84 L C 1.917 178.754 176.870 -0.056 0.000 1.089 84 L CA 1.574 56.404 54.840 -0.018 0.000 0.757 84 L CB -0.902 41.177 42.059 0.034 0.000 0.899 84 L HN 0.789 nan 8.230 nan 0.000 0.434 85 Y N -1.408 118.924 120.300 0.054 0.000 2.574 85 Y HA -0.044 4.506 4.550 -0.000 0.000 0.294 85 Y C 1.790 177.653 175.900 -0.062 0.000 1.142 85 Y CA 0.528 58.616 58.100 -0.019 0.000 1.314 85 Y CB -0.985 37.447 38.460 -0.047 0.000 0.991 85 Y HN 0.281 nan 8.280 nan 0.000 0.555 86 E N 0.534 120.528 120.200 -0.343 0.000 2.435 86 E HA 0.165 4.515 4.350 -0.000 0.000 0.195 86 E C 1.645 178.053 176.600 -0.320 0.000 1.029 86 E CA 0.577 56.819 56.400 -0.265 0.000 0.865 86 E CB 0.069 29.547 29.700 -0.369 0.000 0.833 86 E HN 0.746 nan 8.360 nan 0.000 0.510 87 G N 1.081 109.709 108.800 -0.287 0.000 2.229 87 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.189 87 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.189 87 G C 0.059 174.838 174.900 -0.202 0.000 1.000 87 G CA -0.477 44.492 45.100 -0.218 0.000 0.663 87 G HN 0.214 nan 8.290 nan 0.000 0.493 88 H N 1.959 120.997 119.070 -0.054 0.000 2.615 88 H HA 0.480 5.035 4.556 -0.000 0.000 0.363 88 H C 1.189 176.473 175.328 -0.073 0.000 1.148 88 H CA 0.881 56.879 56.048 -0.083 0.000 1.401 88 H CB 0.634 30.329 29.762 -0.110 0.000 1.461 88 H HN 0.435 nan 8.280 nan 0.000 0.588 89 T N -1.942 112.641 114.554 0.048 0.000 2.828 89 T HA 0.351 4.701 4.350 -0.000 0.000 0.290 89 T C 1.543 176.239 174.700 -0.006 0.000 1.019 89 T CA -0.343 61.757 62.100 0.000 0.000 1.031 89 T CB 0.969 69.820 68.868 -0.028 0.000 1.001 89 T HN 0.614 nan 8.240 nan 0.000 0.531 90 A N 1.134 123.945 122.820 -0.015 0.000 1.940 90 A HA 0.123 4.443 4.320 -0.000 0.000 0.219 90 A C 2.606 180.163 177.584 -0.044 0.000 1.176 90 A CA 1.833 53.856 52.037 -0.024 0.000 0.631 90 A CB -1.513 17.474 19.000 -0.023 0.000 0.814 90 A HN 1.196 nan 8.150 nan 0.000 0.446 91 A N -0.387 122.403 122.820 -0.050 0.000 1.898 91 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 91 A C 2.183 179.720 177.584 -0.077 0.000 1.181 91 A CA 1.979 53.982 52.037 -0.056 0.000 0.620 91 A CB -0.426 18.540 19.000 -0.056 0.000 0.819 91 A HN 0.467 nan 8.150 nan 0.000 0.442 92 R N 0.103 120.532 120.500 -0.117 0.000 2.070 92 R HA -0.047 4.292 4.340 -0.000 0.000 0.233 92 R C 2.141 178.268 176.300 -0.288 0.000 1.137 92 R CA 1.935 57.901 56.100 -0.223 0.000 0.945 92 R CB -0.786 29.382 30.300 -0.220 0.000 0.845 92 R HN 0.393 nan 8.270 nan 0.000 0.430 93 A N -0.826 121.880 122.820 -0.189 0.000 2.121 93 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 93 A C 1.675 179.188 177.584 -0.118 0.000 1.154 93 A CA 1.710 53.657 52.037 -0.150 0.000 0.679 93 A CB -0.679 18.328 19.000 0.011 0.000 0.795 93 A HN 0.583 nan 8.150 nan 0.000 0.458 94 T N -4.614 109.874 114.554 -0.111 0.000 3.186 94 T HA 0.175 4.525 4.350 -0.000 0.000 0.257 94 T C 1.094 175.730 174.700 -0.107 0.000 1.029 94 T CA 0.139 62.172 62.100 -0.111 0.000 0.916 94 T CB -0.471 68.347 68.868 -0.083 0.000 1.041 94 T HN 0.218 nan 8.240 nan 0.000 0.562 95 F N 3.384 123.149 119.950 -0.308 0.000 2.134 95 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 95 F C -1.207 174.399 175.800 -0.323 0.000 1.097 95 F CA 0.165 57.978 58.000 -0.312 0.000 1.264 95 F CB -1.015 37.732 39.000 -0.421 0.000 1.001 95 F HN 0.158 nan 8.300 nan 0.000 0.479 96 P HA -0.191 nan 4.420 nan 0.000 0.218 96 P C 2.049 179.070 177.300 -0.464 0.000 1.148 96 P CA 1.519 64.269 63.100 -0.582 0.000 0.822 96 P CB -0.126 31.287 31.700 -0.478 0.000 0.784 97 M N -1.569 117.779 119.600 -0.420 0.000 2.175 97 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 97 M C 2.014 178.238 176.300 -0.127 0.000 1.063 97 M CA 1.682 56.785 55.300 -0.330 0.000 1.119 97 M CB -1.188 31.282 32.600 -0.217 0.000 1.377 97 M HN -0.078 nan 8.290 nan 0.000 0.415 98 R N -0.838 119.573 120.500 -0.148 0.000 2.092 98 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 98 R C 2.194 178.448 176.300 -0.078 0.000 1.119 98 R CA 0.940 57.021 56.100 -0.032 0.000 0.970 98 R CB -0.304 30.005 30.300 0.015 0.000 0.864 98 R HN 0.183 nan 8.270 nan 0.000 0.440 99 V N 0.430 120.193 119.914 -0.251 0.000 2.295 99 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 99 V C 1.940 178.146 176.094 0.187 0.000 1.049 99 V CA 1.640 63.888 62.300 -0.087 0.000 1.024 99 V CB -0.559 31.249 31.823 -0.025 0.000 0.648 99 V HN 0.146 nan 8.190 nan 0.000 0.447 100 F N 0.965 120.897 119.950 -0.030 0.000 2.120 100 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 100 F C 2.442 178.254 175.800 0.019 0.000 1.095 100 F CA 2.044 60.050 58.000 0.011 0.000 1.249 100 F CB -0.814 38.185 39.000 -0.002 0.000 0.995 100 F HN 0.148 nan 8.300 nan 0.000 0.480 101 K N 0.261 120.796 120.400 0.224 0.000 2.026 101 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 101 K C 2.169 178.840 176.600 0.117 0.000 1.048 101 K CA 1.446 57.829 56.287 0.160 0.000 0.929 101 K CB -0.379 32.231 32.500 0.183 0.000 0.713 101 K HN 0.130 nan 8.250 nan 0.000 0.439 102 A N 0.878 123.745 122.820 0.078 0.000 2.070 102 A HA -0.051 4.269 4.320 -0.000 0.000 0.220 102 A C 1.930 179.533 177.584 0.033 0.000 1.159 102 A CA 1.033 53.072 52.037 0.002 0.000 0.656 102 A CB -0.436 18.510 19.000 -0.089 0.000 0.800 102 A HN 0.376 nan 8.150 nan 0.000 0.453 103 L N -1.673 119.591 121.223 0.068 0.000 2.554 103 L HA 0.161 4.501 4.340 -0.000 0.000 0.226 103 L C 1.684 178.579 176.870 0.041 0.000 1.137 103 L CA 0.621 55.501 54.840 0.065 0.000 0.863 103 L CB -0.071 42.039 42.059 0.086 0.000 0.985 103 L HN 0.581 nan 8.230 nan 0.000 0.451 104 G N -0.174 108.653 108.800 0.044 0.000 2.141 104 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.231 104 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.231 104 G C 0.244 175.159 174.900 0.026 0.000 0.984 104 G CA -0.058 45.063 45.100 0.034 0.000 0.660 104 G HN 0.056 nan 8.290 nan 0.000 0.525 105 V N 1.074 121.003 119.914 0.026 0.000 2.673 105 V HA 0.241 4.361 4.120 -0.000 0.000 0.303 105 V C 1.432 177.553 176.094 0.046 0.000 1.046 105 V CA 0.765 63.073 62.300 0.013 0.000 1.126 105 V CB 1.402 33.230 31.823 0.008 0.000 0.934 105 V HN 0.268 nan 8.190 nan 0.000 0.487 106 K N 3.510 123.931 120.400 0.034 0.000 2.399 106 K HA 0.430 4.750 4.320 -0.000 0.000 0.196 106 K C 0.072 176.698 176.600 0.043 0.000 1.117 106 K CA 0.578 56.886 56.287 0.036 0.000 0.965 106 K CB 0.805 33.321 32.500 0.026 0.000 0.983 106 K HN 0.525 nan 8.250 nan 0.000 0.531 107 I N 1.534 122.133 120.570 0.049 0.000 2.498 107 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 107 I C -0.910 175.258 176.117 0.085 0.000 1.032 107 I CA -1.093 60.242 61.300 0.058 0.000 1.073 107 I CB 2.553 40.587 38.000 0.057 0.000 1.251 107 I HN -0.380 nan 8.210 nan 0.000 0.426 108 V N 6.471 126.442 119.914 0.096 0.000 2.540 108 V HA 0.433 4.553 4.120 -0.000 0.000 0.302 108 V C -0.290 175.863 176.094 0.097 0.000 1.035 108 V CA -0.747 61.636 62.300 0.138 0.000 0.873 108 V CB 2.155 34.070 31.823 0.153 0.000 0.992 108 V HN 0.391 nan 8.190 nan 0.000 0.428 109 V N 5.937 125.911 119.914 0.099 0.000 2.334 109 V HA 0.459 4.578 4.120 -0.000 0.000 0.281 109 V C -0.272 175.851 176.094 0.049 0.000 1.016 109 V CA -0.445 61.894 62.300 0.065 0.000 0.832 109 V CB 1.386 33.239 31.823 0.050 0.000 0.999 109 V HN 0.556 nan 8.190 nan 0.000 0.439 110 L N 4.756 125.995 121.223 0.026 0.000 2.331 110 L HA 0.792 5.132 4.340 -0.000 0.000 0.275 110 L C 0.328 177.170 176.870 -0.046 0.000 1.022 110 L CA -0.123 54.711 54.840 -0.009 0.000 0.812 110 L CB 1.965 44.012 42.059 -0.020 0.000 1.257 110 L HN 0.783 nan 8.230 nan 0.000 0.435 111 T N -0.113 114.408 114.554 -0.056 0.000 2.906 111 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 111 T C -0.643 174.026 174.700 -0.051 0.000 1.061 111 T CA -0.822 61.230 62.100 -0.079 0.000 1.000 111 T CB 2.727 71.544 68.868 -0.085 0.000 1.103 111 T HN 0.778 nan 8.240 nan 0.000 0.486 112 N N -0.309 118.370 118.700 -0.035 0.000 2.927 112 N HA 0.626 5.366 4.740 -0.000 0.000 0.248 112 N C -1.643 173.918 175.510 0.085 0.000 1.443 112 N CA -1.066 52.008 53.050 0.041 0.000 0.870 112 N CB 1.210 39.725 38.487 0.048 0.000 1.444 112 N HN 1.006 nan 8.380 nan 0.000 0.519 113 A N -0.352 122.554 122.820 0.142 0.000 2.317 113 A HA 0.943 5.263 4.320 -0.000 0.000 0.327 113 A C -0.512 177.193 177.584 0.203 0.000 1.178 113 A CA -0.091 52.038 52.037 0.153 0.000 0.817 113 A CB 0.396 19.481 19.000 0.142 0.000 1.189 113 A HN 1.153 nan 8.150 nan 0.000 0.489 114 A N 1.116 124.052 122.820 0.193 0.000 2.569 114 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 114 A C 0.044 177.708 177.584 0.132 0.000 1.136 114 A CA -0.143 52.013 52.037 0.198 0.000 0.710 114 A CB 1.163 20.323 19.000 0.266 0.000 1.303 114 A HN 1.853 nan 8.150 nan 0.000 0.413 115 G N -0.171 108.683 108.800 0.089 0.000 2.322 115 G HA2 0.535 4.495 3.960 -0.000 0.000 0.309 115 G HA3 0.535 4.495 3.960 -0.000 0.000 0.309 115 G C 0.261 175.189 174.900 0.047 0.000 1.121 115 G CA 0.217 45.338 45.100 0.036 0.000 0.886 115 G HN 1.210 nan 8.290 nan 0.000 0.447 116 G N 0.742 109.586 108.800 0.074 0.000 2.390 116 G HA2 0.434 4.394 3.960 -0.000 0.000 0.270 116 G HA3 0.434 4.394 3.960 -0.000 0.000 0.270 116 G C 0.659 175.542 174.900 -0.029 0.000 1.211 116 G CA -0.543 44.624 45.100 0.112 0.000 0.842 116 G HN 0.552 nan 8.290 nan 0.000 0.519 117 L N 1.804 122.953 121.223 -0.123 0.000 2.609 117 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 117 L C 1.264 177.977 176.870 -0.262 0.000 1.064 117 L CA -0.347 54.399 54.840 -0.156 0.000 0.873 117 L CB -0.010 41.971 42.059 -0.130 0.000 1.139 117 L HN 0.438 nan 8.230 nan 0.000 0.490 118 N N 1.856 120.246 118.700 -0.517 0.000 2.440 118 N HA -0.008 4.732 4.740 -0.000 0.000 0.265 118 N C -1.794 173.445 175.510 -0.452 0.000 1.239 118 N CA -0.955 51.689 53.050 -0.676 0.000 0.909 118 N CB 1.621 39.226 38.487 -1.470 0.000 1.066 118 N HN -0.116 nan 8.380 nan 0.000 0.474 119 P HA -0.148 nan 4.420 nan 0.000 0.218 119 P C 0.878 178.145 177.300 -0.056 0.000 1.146 119 P CA 1.425 64.455 63.100 -0.117 0.000 0.820 119 P CB 0.159 31.811 31.700 -0.080 0.000 0.778 120 S N -4.263 111.408 115.700 -0.049 0.000 2.556 120 S HA 0.057 4.527 4.470 -0.000 0.000 0.216 120 S C 0.503 175.246 174.600 0.239 0.000 0.970 120 S CA -0.351 57.913 58.200 0.106 0.000 0.912 120 S CB -0.736 62.563 63.200 0.165 0.000 0.790 120 S HN -0.068 nan 8.310 nan 0.000 0.504 121 Y N 2.630 122.851 120.300 -0.132 0.000 2.301 121 Y HA 0.609 5.159 4.550 -0.000 0.000 0.328 121 Y C 1.047 176.938 175.900 -0.016 0.000 1.242 121 Y CA -1.633 56.365 58.100 -0.169 0.000 1.323 121 Y CB 0.464 38.787 38.460 -0.229 0.000 1.266 121 Y HN 0.158 nan 8.280 nan 0.000 0.527 122 R N 2.160 122.773 120.500 0.188 0.000 2.795 122 R HA 0.420 4.760 4.340 -0.000 0.000 0.275 122 R C -2.834 173.518 176.300 0.088 0.000 0.981 122 R CA -2.182 53.987 56.100 0.115 0.000 0.917 122 R CB 1.865 32.222 30.300 0.095 0.000 1.202 122 R HN 0.316 nan 8.270 nan 0.000 0.469 123 P HA -0.007 nan 4.420 nan 0.000 0.267 123 P C 0.503 177.827 177.300 0.041 0.000 1.205 123 P CA 0.819 63.951 63.100 0.053 0.000 0.765 123 P CB 0.774 32.495 31.700 0.034 0.000 0.828 124 G N 2.170 111.000 108.800 0.050 0.000 2.259 124 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 124 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 124 G C 0.058 174.928 174.900 -0.051 0.000 1.001 124 G CA -0.276 44.831 45.100 0.010 0.000 0.627 124 G HN 0.484 nan 8.290 nan 0.000 0.501 125 D N -0.028 120.375 120.400 0.004 0.000 2.363 125 D HA 0.554 5.194 4.640 -0.000 0.000 0.240 125 D C 0.304 176.706 176.300 0.171 0.000 1.236 125 D CA 0.319 54.314 54.000 -0.009 0.000 0.927 125 D CB 0.298 41.164 40.800 0.110 0.000 1.150 125 D HN 0.234 nan 8.370 nan 0.000 0.458 126 F N 0.334 120.280 119.950 -0.007 0.000 2.495 126 F HA 0.350 4.877 4.527 -0.000 0.000 0.327 126 F C 0.352 176.126 175.800 -0.044 0.000 1.103 126 F CA -1.024 56.963 58.000 -0.021 0.000 0.949 126 F CB 1.748 40.736 39.000 -0.020 0.000 1.142 126 F HN -0.098 nan 8.300 nan 0.000 0.457 127 M N 5.252 124.922 119.600 0.116 0.000 2.043 127 M HA 0.387 4.867 4.480 -0.000 0.000 0.322 127 M C -1.619 174.700 176.300 0.031 0.000 0.962 127 M CA -0.623 54.692 55.300 0.024 0.000 0.927 127 M CB 1.160 33.755 32.600 -0.008 0.000 1.466 127 M HN 0.279 nan 8.290 nan 0.000 0.412 128 V N 5.403 125.338 119.914 0.034 0.000 2.572 128 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 128 V C 0.042 176.111 176.094 -0.043 0.000 1.039 128 V CA -0.358 61.937 62.300 -0.008 0.000 1.055 128 V CB 1.110 32.942 31.823 0.014 0.000 0.969 128 V HN 0.601 nan 8.190 nan 0.000 0.482 129 V N 7.297 127.122 119.914 -0.149 0.000 2.432 129 V HA 0.231 4.351 4.120 -0.000 0.000 0.271 129 V C 1.225 177.089 176.094 -0.382 0.000 1.046 129 V CA -0.248 61.861 62.300 -0.318 0.000 0.945 129 V CB 0.790 32.231 31.823 -0.638 0.000 0.992 129 V HN 1.004 nan 8.190 nan 0.000 0.471 130 R N 2.110 122.487 120.500 -0.206 0.000 2.237 130 R HA 0.404 4.744 4.340 -0.000 0.000 0.195 130 R C -0.022 176.282 176.300 0.007 0.000 0.956 130 R CA -0.079 55.984 56.100 -0.062 0.000 1.029 130 R CB 0.463 30.770 30.300 0.012 0.000 0.972 130 R HN 0.617 nan 8.270 nan 0.000 0.493 131 D N -0.273 120.081 120.400 -0.078 0.000 2.710 131 D HA 0.163 4.802 4.640 -0.000 0.000 0.276 131 D C -1.580 174.804 176.300 0.140 0.000 1.267 131 D CA -0.684 53.373 54.000 0.095 0.000 0.772 131 D CB 1.290 42.145 40.800 0.092 0.000 1.299 131 D HN 0.288 nan 8.370 nan 0.000 0.421 132 H N -0.792 118.425 119.070 0.246 0.000 2.949 132 H HA 0.747 5.303 4.556 -0.000 0.000 0.356 132 H C -0.893 174.537 175.328 0.171 0.000 1.212 132 H CA -1.109 55.081 56.048 0.235 0.000 1.136 132 H CB 1.630 31.597 29.762 0.343 0.000 1.869 132 H HN 0.240 nan 8.280 nan 0.000 0.556 133 I N 2.269 123.058 120.570 0.365 0.000 2.448 133 I HA 0.081 4.251 4.170 -0.000 0.000 0.281 133 I C -0.728 175.446 176.117 0.095 0.000 1.027 133 I CA -0.470 60.953 61.300 0.205 0.000 1.111 133 I CB 1.409 39.471 38.000 0.104 0.000 1.236 133 I HN 0.524 nan 8.210 nan 0.000 0.452 134 N N 6.606 125.338 118.700 0.053 0.000 2.801 134 N HA 0.346 5.086 4.740 -0.000 0.000 0.235 134 N C 0.804 176.318 175.510 0.007 0.000 1.069 134 N CA -0.292 52.730 53.050 -0.048 0.000 0.946 134 N CB 0.712 39.096 38.487 -0.173 0.000 1.212 134 N HN 0.555 nan 8.380 nan 0.000 0.509 135 L N 3.090 124.320 121.223 0.013 0.000 2.012 135 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 135 L C -0.597 176.282 176.870 0.015 0.000 1.073 135 L CA 1.279 56.130 54.840 0.017 0.000 0.748 135 L CB -1.371 40.697 42.059 0.014 0.000 0.891 135 L HN 0.431 nan 8.230 nan 0.000 0.431 136 P HA -0.143 nan 4.420 nan 0.000 0.216 136 P C 1.493 178.799 177.300 0.010 0.000 1.150 136 P CA 1.696 64.804 63.100 0.014 0.000 0.837 136 P CB -0.206 31.505 31.700 0.018 0.000 0.786 137 G N -1.003 107.801 108.800 0.007 0.000 2.598 137 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 137 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 137 G C 1.280 176.193 174.900 0.021 0.000 1.131 137 G CA 0.252 45.358 45.100 0.011 0.000 0.785 137 G HN 0.250 nan 8.290 nan 0.000 0.539 138 L N -0.281 120.956 121.223 0.023 0.000 2.477 138 L HA 0.351 4.691 4.340 -0.000 0.000 0.220 138 L C 1.711 178.591 176.870 0.018 0.000 1.106 138 L CA 0.429 55.284 54.840 0.025 0.000 0.851 138 L CB 0.437 42.513 42.059 0.029 0.000 0.994 138 L HN 0.204 nan 8.230 nan 0.000 0.462 139 A N -0.416 122.412 122.820 0.014 0.000 3.253 139 A HA 0.579 4.899 4.320 -0.000 0.000 0.290 139 A C 0.870 178.459 177.584 0.008 0.000 0.950 139 A CA 0.274 52.317 52.037 0.011 0.000 0.986 139 A CB -0.090 18.916 19.000 0.010 0.000 1.104 139 A HN 0.319 nan 8.150 nan 0.000 0.481 140 G N -0.994 107.810 108.800 0.008 0.000 2.144 140 G HA2 0.211 4.171 3.960 -0.000 0.000 0.218 140 G HA3 0.211 4.171 3.960 -0.000 0.000 0.218 140 G C 0.384 175.285 174.900 0.002 0.000 0.988 140 G CA 0.157 45.260 45.100 0.004 0.000 0.659 140 G HN 2.104 nan 8.290 nan 0.000 0.522 141 A N 0.052 122.873 122.820 0.002 0.000 3.448 141 A HA 0.591 4.911 4.320 -0.000 0.000 0.232 141 A C -0.212 177.369 177.584 -0.004 0.000 1.018 141 A CA 0.149 52.185 52.037 -0.001 0.000 0.996 141 A CB 0.111 19.113 19.000 0.003 0.000 1.283 141 A HN 0.422 nan 8.150 nan 0.000 0.586 142 N N 1.893 120.589 118.700 -0.007 0.000 2.438 142 N HA 0.286 5.026 4.740 -0.000 0.000 0.282 142 N C -1.789 173.704 175.510 -0.028 0.000 1.037 142 N CA -1.610 51.434 53.050 -0.011 0.000 0.942 142 N CB 2.094 40.579 38.487 -0.003 0.000 1.136 142 N HN 0.177 nan 8.380 nan 0.000 0.481 143 P HA -0.042 nan 4.420 nan 0.000 0.230 143 P C 0.976 178.229 177.300 -0.079 0.000 1.158 143 P CA 0.828 63.897 63.100 -0.052 0.000 0.769 143 P CB 0.491 32.160 31.700 -0.051 0.000 0.807 144 L N -1.086 120.077 121.223 -0.099 0.000 2.607 144 L HA 0.146 4.486 4.340 -0.000 0.000 0.228 144 L C 0.716 177.521 176.870 -0.107 0.000 1.123 144 L CA 0.032 54.776 54.840 -0.158 0.000 0.890 144 L CB -0.597 41.319 42.059 -0.238 0.000 1.103 144 L HN -0.175 nan 8.230 nan 0.000 0.468 145 T N 1.254 115.770 114.554 -0.063 0.000 2.908 145 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 145 T C 0.578 175.250 174.700 -0.046 0.000 1.019 145 T CA 1.016 63.091 62.100 -0.041 0.000 1.152 145 T CB 0.649 69.503 68.868 -0.024 0.000 0.966 145 T HN 0.616 nan 8.240 nan 0.000 0.540 146 G N 4.519 113.294 108.800 -0.042 0.000 2.331 146 G HA2 0.147 4.107 3.960 -0.000 0.000 0.402 146 G HA3 0.147 4.107 3.960 -0.000 0.000 0.402 146 G C -3.020 171.851 174.900 -0.048 0.000 1.275 146 G CA -1.158 43.918 45.100 -0.040 0.000 1.003 146 G HN 0.663 nan 8.290 nan 0.000 0.500 147 P HA 0.404 nan 4.420 nan 0.000 0.275 147 P C -0.776 176.489 177.300 -0.057 0.000 1.228 147 P CA -0.212 62.861 63.100 -0.045 0.000 0.786 147 P CB 1.183 32.867 31.700 -0.027 0.000 0.927 148 N N 0.901 119.556 118.700 -0.075 0.000 2.342 148 N HA 0.107 4.847 4.740 -0.000 0.000 0.293 148 N C -1.001 174.470 175.510 -0.065 0.000 1.026 148 N CA -0.516 52.487 53.050 -0.078 0.000 0.857 148 N CB 0.879 39.297 38.487 -0.115 0.000 1.256 148 N HN 0.201 nan 8.380 nan 0.000 0.484 149 D N 2.317 122.677 120.400 -0.066 0.000 2.374 149 D HA 0.051 4.691 4.640 -0.000 0.000 0.240 149 D C 0.090 176.326 176.300 -0.106 0.000 1.229 149 D CA 0.065 54.021 54.000 -0.074 0.000 0.895 149 D CB 0.413 41.156 40.800 -0.095 0.000 1.046 149 D HN 0.534 nan 8.370 nan 0.000 0.498 150 D N 2.203 122.555 120.400 -0.079 0.000 2.354 150 D HA -0.112 4.528 4.640 -0.000 0.000 0.216 150 D C 0.910 177.156 176.300 -0.090 0.000 0.970 150 D CA 0.967 54.916 54.000 -0.085 0.000 0.905 150 D CB 0.519 41.280 40.800 -0.064 0.000 0.903 150 D HN 0.410 nan 8.370 nan 0.000 0.508 151 T N -0.414 114.088 114.554 -0.087 0.000 3.044 151 T HA 0.041 4.391 4.350 -0.000 0.000 0.250 151 T C 1.864 176.486 174.700 -0.129 0.000 1.081 151 T CA 0.953 63.013 62.100 -0.068 0.000 1.040 151 T CB 0.575 69.441 68.868 -0.003 0.000 0.962 151 T HN 0.357 nan 8.240 nan 0.000 0.506 152 E N 0.820 120.851 120.200 -0.282 0.000 2.364 152 E HA 0.556 4.906 4.350 -0.000 0.000 0.196 152 E C 0.946 177.262 176.600 -0.473 0.000 0.990 152 E CA 0.495 56.562 56.400 -0.554 0.000 0.886 152 E CB 0.131 29.050 29.700 -1.301 0.000 0.866 152 E HN 0.579 nan 8.360 nan 0.000 0.493 153 G N -0.687 107.873 108.800 -0.401 0.000 2.328 153 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 153 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 153 G C -1.376 173.364 174.900 -0.267 0.000 1.413 153 G CA -0.563 44.201 45.100 -0.561 0.000 0.817 153 G HN 0.045 nan 8.290 nan 0.000 0.546 154 E N -0.033 120.046 120.200 -0.201 0.000 2.404 154 E HA 0.128 4.478 4.350 -0.000 0.000 0.261 154 E C 0.948 177.552 176.600 0.007 0.000 1.074 154 E CA -0.551 55.819 56.400 -0.051 0.000 0.917 154 E CB 1.402 31.101 29.700 -0.001 0.000 0.965 154 E HN 0.440 nan 8.360 nan 0.000 0.433 155 R N 1.337 121.727 120.500 -0.184 0.000 2.073 155 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 155 R C 0.256 176.252 176.300 -0.506 0.000 1.120 155 R CA 1.023 56.845 56.100 -0.464 0.000 0.967 155 R CB 0.038 29.814 30.300 -0.873 0.000 0.862 155 R HN 0.315 nan 8.270 nan 0.000 0.436 156 F N 2.745 122.717 119.950 0.037 0.000 2.371 156 F HA 0.364 4.891 4.527 -0.000 0.000 0.343 156 F C -1.874 173.950 175.800 0.039 0.000 1.150 156 F CA -3.189 54.827 58.000 0.026 0.000 1.220 156 F CB 0.703 39.710 39.000 0.013 0.000 1.475 156 F HN -0.074 nan 8.300 nan 0.000 0.521 157 P HA 0.058 nan 4.420 nan 0.000 0.271 157 P C 0.064 177.430 177.300 0.110 0.000 1.216 157 P CA 0.020 63.212 63.100 0.154 0.000 0.771 157 P CB 1.616 33.454 31.700 0.230 0.000 0.864 158 S N 2.619 118.360 115.700 0.069 0.000 2.549 158 S HA 0.259 4.729 4.470 -0.000 0.000 0.279 158 S C 0.809 175.419 174.600 0.018 0.000 1.321 158 S CA -0.423 57.800 58.200 0.040 0.000 1.054 158 S CB -0.295 62.917 63.200 0.020 0.000 0.899 158 S HN 0.307 nan 8.310 nan 0.000 0.497 159 M N 4.357 123.962 119.600 0.008 0.000 2.589 159 M HA 0.141 4.621 4.480 -0.000 0.000 0.344 159 M C 1.315 177.587 176.300 -0.045 0.000 1.168 159 M CA 0.048 55.332 55.300 -0.027 0.000 0.956 159 M CB -0.747 31.853 32.600 0.000 0.000 1.370 159 M HN 0.581 nan 8.290 nan 0.000 0.518 160 T N 0.493 115.031 114.554 -0.026 0.000 2.915 160 T HA -0.007 4.343 4.350 -0.000 0.000 0.269 160 T C 0.922 175.604 174.700 -0.030 0.000 1.071 160 T CA 1.163 63.251 62.100 -0.020 0.000 1.132 160 T CB 0.153 69.016 68.868 -0.008 0.000 0.878 160 T HN 0.305 nan 8.240 nan 0.000 0.479 161 S N 0.594 116.263 115.700 -0.052 0.000 2.399 161 S HA 0.282 4.751 4.470 -0.000 0.000 0.198 161 S C 1.247 175.771 174.600 -0.128 0.000 1.294 161 S CA -0.425 57.741 58.200 -0.056 0.000 1.237 161 S CB 0.919 64.096 63.200 -0.039 0.000 1.286 161 S HN 0.109 nan 8.310 nan 0.000 0.404 162 V N 0.182 119.960 119.914 -0.226 0.000 2.332 162 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 162 V C 0.255 175.952 176.094 -0.662 0.000 1.055 162 V CA 1.565 63.575 62.300 -0.483 0.000 1.038 162 V CB -0.538 30.829 31.823 -0.761 0.000 0.651 162 V HN 0.682 nan 8.190 nan 0.000 0.450 163 Y N 0.385 120.644 120.300 -0.068 0.000 2.454 163 Y HA 0.423 4.973 4.550 -0.000 0.000 0.345 163 Y C 0.267 176.140 175.900 -0.046 0.000 0.970 163 Y CA -1.596 56.476 58.100 -0.046 0.000 1.204 163 Y CB 0.003 38.440 38.460 -0.037 0.000 1.122 163 Y HN 0.126 nan 8.280 nan 0.000 0.514 164 D N 3.132 123.538 120.400 0.010 0.000 2.662 164 D HA -0.082 4.558 4.640 -0.000 0.000 0.237 164 D C 0.849 177.135 176.300 -0.024 0.000 1.154 164 D CA 0.622 54.608 54.000 -0.022 0.000 0.861 164 D CB 0.869 41.643 40.800 -0.043 0.000 1.146 164 D HN 0.558 nan 8.370 nan 0.000 0.518 165 K N 1.826 122.205 120.400 -0.035 0.000 2.103 165 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 165 K C 1.885 178.417 176.600 -0.114 0.000 1.048 165 K CA 1.459 57.719 56.287 -0.046 0.000 0.930 165 K CB -0.059 32.419 32.500 -0.037 0.000 0.716 165 K HN 0.447 nan 8.250 nan 0.000 0.444 166 T N 1.824 116.269 114.554 -0.181 0.000 2.737 166 T HA -0.045 4.305 4.350 -0.000 0.000 0.265 166 T C 1.830 176.171 174.700 -0.598 0.000 1.038 166 T CA 0.900 62.776 62.100 -0.374 0.000 1.144 166 T CB -0.116 68.526 68.868 -0.376 0.000 0.866 166 T HN 0.111 nan 8.240 nan 0.000 0.434 167 L N 0.315 121.316 121.223 -0.371 0.000 2.131 167 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 167 L C 2.823 179.637 176.870 -0.093 0.000 1.092 167 L CA 1.216 55.914 54.840 -0.235 0.000 0.759 167 L CB -0.412 41.625 42.059 -0.038 0.000 0.903 167 L HN 0.169 nan 8.230 nan 0.000 0.435 168 R N 0.197 120.652 120.500 -0.075 0.000 2.066 168 R HA -0.150 4.189 4.340 -0.000 0.000 0.232 168 R C 2.334 178.629 176.300 -0.009 0.000 1.131 168 R CA 1.339 57.431 56.100 -0.013 0.000 0.955 168 R CB -0.144 30.157 30.300 0.001 0.000 0.851 168 R HN 0.260 nan 8.270 nan 0.000 0.432 169 K N -0.441 119.922 120.400 -0.061 0.000 2.032 169 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 169 K C 1.986 178.652 176.600 0.110 0.000 1.048 169 K CA 1.595 57.877 56.287 -0.008 0.000 0.927 169 K CB -0.240 32.230 32.500 -0.051 0.000 0.712 169 K HN 0.142 nan 8.250 nan 0.000 0.441 170 Y N 0.609 120.917 120.300 0.015 0.000 2.165 170 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 170 Y C 2.496 178.404 175.900 0.014 0.000 1.155 170 Y CA 0.725 58.833 58.100 0.013 0.000 1.164 170 Y CB -1.155 37.313 38.460 0.014 0.000 0.978 170 Y HN 0.090 nan 8.280 nan 0.000 0.513 171 A N 0.177 123.107 122.820 0.182 0.000 1.877 171 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 171 A C 2.266 179.899 177.584 0.082 0.000 1.186 171 A CA 1.641 53.744 52.037 0.109 0.000 0.620 171 A CB -0.835 18.209 19.000 0.073 0.000 0.822 171 A HN 0.292 nan 8.150 nan 0.000 0.443 172 I N 0.998 121.607 120.570 0.065 0.000 2.179 172 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 172 I C 2.909 179.045 176.117 0.031 0.000 1.088 172 I CA 2.175 63.497 61.300 0.036 0.000 1.357 172 I CB -1.436 36.576 38.000 0.021 0.000 1.051 172 I HN 0.550 nan 8.210 nan 0.000 0.409 173 S N 1.303 117.035 115.700 0.053 0.000 2.402 173 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 173 S C 2.222 176.844 174.600 0.036 0.000 1.021 173 S CA 0.889 59.114 58.200 0.042 0.000 0.974 173 S CB -0.434 62.805 63.200 0.065 0.000 0.800 173 S HN 0.367 nan 8.310 nan 0.000 0.484 174 A N 1.791 124.643 122.820 0.053 0.000 1.969 174 A HA 0.379 4.699 4.320 -0.000 0.000 0.218 174 A C 2.495 180.104 177.584 0.041 0.000 1.169 174 A CA 1.531 53.593 52.037 0.042 0.000 0.635 174 A CB -1.345 17.686 19.000 0.052 0.000 0.810 174 A HN 0.856 nan 8.150 nan 0.000 0.445 175 A N 0.055 122.903 122.820 0.047 0.000 1.873 175 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 175 A C 2.215 179.800 177.584 0.002 0.000 1.186 175 A CA 1.717 53.779 52.037 0.041 0.000 0.616 175 A CB -0.515 18.511 19.000 0.043 0.000 0.823 175 A HN 0.569 nan 8.150 nan 0.000 0.442 176 R N 0.050 120.542 120.500 -0.014 0.000 2.082 176 R HA -0.205 4.135 4.340 -0.000 0.000 0.234 176 R C 2.001 178.295 176.300 -0.010 0.000 1.136 176 R CA 2.078 58.159 56.100 -0.031 0.000 0.935 176 R CB -0.459 29.820 30.300 -0.035 0.000 0.842 176 R HN 0.633 nan 8.270 nan 0.000 0.430 177 E N 0.135 120.335 120.200 0.001 0.000 2.171 177 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 177 E C 1.784 178.389 176.600 0.007 0.000 0.997 177 E CA 1.434 57.837 56.400 0.004 0.000 0.810 177 E CB -0.088 29.615 29.700 0.005 0.000 0.738 177 E HN 0.431 nan 8.360 nan 0.000 0.467 178 L N -0.799 120.430 121.223 0.011 0.000 2.591 178 L HA 0.138 4.478 4.340 -0.000 0.000 0.228 178 L C 1.187 178.061 176.870 0.006 0.000 1.133 178 L CA 0.269 55.117 54.840 0.014 0.000 0.880 178 L CB 0.246 42.321 42.059 0.027 0.000 1.033 178 L HN 0.275 nan 8.230 nan 0.000 0.450 179 G N 0.422 109.225 108.800 0.004 0.000 2.149 179 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 179 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 179 G C 0.427 175.329 174.900 0.003 0.000 1.018 179 G CA 0.349 45.456 45.100 0.011 0.000 0.728 179 G HN 0.383 nan 8.290 nan 0.000 0.508 180 M N 0.786 120.372 119.600 -0.023 0.000 2.496 180 M HA 0.206 4.686 4.480 -0.000 0.000 0.330 180 M C 2.186 178.433 176.300 -0.087 0.000 1.133 180 M CA 0.655 55.918 55.300 -0.061 0.000 0.964 180 M CB 0.741 33.279 32.600 -0.104 0.000 1.401 180 M HN 0.448 nan 8.290 nan 0.000 0.520 181 S N 0.372 116.012 115.700 -0.099 0.000 2.402 181 S HA -0.189 4.281 4.470 -0.000 0.000 0.233 181 S C 1.526 175.928 174.600 -0.331 0.000 1.030 181 S CA 1.354 59.423 58.200 -0.218 0.000 1.003 181 S CB -0.536 62.495 63.200 -0.282 0.000 0.813 181 S HN 0.588 nan 8.310 nan 0.000 0.477 182 Y N 1.315 121.540 120.300 -0.124 0.000 2.516 182 Y HA 0.452 5.002 4.550 -0.000 0.000 0.291 182 Y C 2.388 178.156 175.900 -0.221 0.000 1.131 182 Y CA 0.382 58.399 58.100 -0.139 0.000 1.281 182 Y CB -0.163 38.249 38.460 -0.080 0.000 1.013 182 Y HN 0.468 nan 8.280 nan 0.000 0.554 183 A N -1.158 121.580 122.820 -0.137 0.000 2.503 183 A HA 0.301 4.621 4.320 -0.000 0.000 0.263 183 A C 0.350 177.742 177.584 -0.319 0.000 1.258 183 A CA 0.010 51.925 52.037 -0.203 0.000 0.936 183 A CB -0.127 18.778 19.000 -0.158 0.000 1.070 183 A HN 0.057 nan 8.150 nan 0.000 0.522 184 T N 1.373 115.689 114.554 -0.397 0.000 2.809 184 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 184 T C -0.603 173.872 174.700 -0.375 0.000 0.992 184 T CA -0.347 61.611 62.100 -0.238 0.000 0.957 184 T CB 0.632 69.454 68.868 -0.077 0.000 0.942 184 T HN 0.465 nan 8.240 nan 0.000 0.439 185 H N 1.316 120.332 119.070 -0.090 0.000 2.771 185 H HA 0.590 5.146 4.556 -0.000 0.000 0.344 185 H C -0.522 174.797 175.328 -0.015 0.000 1.260 185 H CA -0.881 55.128 56.048 -0.065 0.000 1.276 185 H CB 2.003 31.666 29.762 -0.165 0.000 1.881 185 H HN 0.479 nan 8.280 nan 0.000 0.615 186 E N 0.287 120.600 120.200 0.189 0.000 2.241 186 E HA 0.480 4.830 4.350 -0.000 0.000 0.263 186 E C -1.114 175.579 176.600 0.155 0.000 0.882 186 E CA -0.600 55.871 56.400 0.119 0.000 0.769 186 E CB 1.886 31.630 29.700 0.074 0.000 1.185 186 E HN 0.871 nan 8.360 nan 0.000 0.415 187 G N 1.423 110.303 108.800 0.134 0.000 2.682 187 G HA2 0.374 4.334 3.960 -0.000 0.000 0.303 187 G HA3 0.374 4.334 3.960 -0.000 0.000 0.303 187 G C -1.284 173.671 174.900 0.093 0.000 1.341 187 G CA -0.515 44.672 45.100 0.145 0.000 0.784 187 G HN 0.318 nan 8.290 nan 0.000 0.497 188 V N 0.660 120.630 119.914 0.094 0.000 2.432 188 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 188 V C -0.789 175.382 176.094 0.129 0.000 1.043 188 V CA -0.472 61.883 62.300 0.091 0.000 0.925 188 V CB 0.971 32.835 31.823 0.068 0.000 0.985 188 V HN 0.610 nan 8.190 nan 0.000 0.466 189 Y N 5.118 125.437 120.300 0.032 0.000 2.341 189 Y HA 0.486 5.035 4.550 -0.000 0.000 0.340 189 Y C 0.142 176.090 175.900 0.081 0.000 0.997 189 Y CA -0.370 57.761 58.100 0.052 0.000 1.149 189 Y CB 1.156 39.630 38.460 0.022 0.000 1.171 189 Y HN 0.735 nan 8.280 nan 0.000 0.494 190 C N 7.767 126.843 119.300 -0.373 0.000 2.273 190 C HA 0.528 4.988 4.460 -0.000 0.000 0.328 190 C C -0.105 174.671 174.990 -0.356 0.000 1.275 190 C CA -0.837 58.053 59.018 -0.214 0.000 1.704 190 C CB -1.211 26.448 27.740 -0.135 0.000 2.326 190 C HN 1.012 nan 8.230 nan 0.000 0.517 191 C N 8.088 127.346 119.300 -0.069 0.000 2.307 191 C HA 0.788 5.248 4.460 -0.000 0.000 0.340 191 C C 0.256 175.258 174.990 0.021 0.000 1.275 191 C CA -0.147 58.900 59.018 0.047 0.000 1.811 191 C CB -0.758 27.074 27.740 0.152 0.000 2.372 191 C HN 0.920 nan 8.230 nan 0.000 0.531 192 V N 4.204 124.140 119.914 0.036 0.000 3.103 192 V HA 0.594 4.714 4.120 -0.000 0.000 0.318 192 V C 0.780 176.920 176.094 0.077 0.000 1.114 192 V CA -0.521 61.802 62.300 0.039 0.000 1.020 192 V CB 1.576 33.413 31.823 0.023 0.000 1.085 192 V HN 0.867 nan 8.190 nan 0.000 0.446 193 N N 0.926 119.665 118.700 0.065 0.000 2.106 193 N HA 0.260 5.000 4.740 -0.000 0.000 0.188 193 N C 0.935 176.529 175.510 0.140 0.000 1.029 193 N CA 2.049 55.155 53.050 0.094 0.000 0.848 193 N CB -0.222 38.302 38.487 0.061 0.000 1.007 193 N HN 1.677 nan 8.380 nan 0.000 0.423 194 G N -0.966 107.865 108.800 0.052 0.000 2.725 194 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.220 194 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.220 194 G C -2.058 172.816 174.900 -0.043 0.000 1.357 194 G CA -0.119 44.951 45.100 -0.051 0.000 0.866 194 G HN 0.268 nan 8.290 nan 0.000 0.548 195 P HA 0.162 nan 4.420 nan 0.000 0.251 195 P C 0.929 177.921 177.300 -0.514 0.000 1.223 195 P CA 0.977 63.773 63.100 -0.507 0.000 0.796 195 P CB 0.060 31.422 31.700 -0.563 0.000 1.068 196 S N 0.032 115.549 115.700 -0.306 0.000 2.565 196 S HA 0.292 4.761 4.470 -0.000 0.000 0.276 196 S C 0.007 174.463 174.600 -0.240 0.000 1.326 196 S CA -0.539 57.505 58.200 -0.259 0.000 1.045 196 S CB -0.084 63.052 63.200 -0.107 0.000 0.918 196 S HN -0.159 nan 8.310 nan 0.000 0.505 197 F N 2.108 122.020 119.950 -0.063 0.000 2.444 197 F HA 0.254 4.781 4.527 -0.000 0.000 0.331 197 F C 1.379 177.156 175.800 -0.038 0.000 1.167 197 F CA -0.717 57.253 58.000 -0.051 0.000 1.262 197 F CB 0.465 39.438 39.000 -0.046 0.000 1.196 197 F HN 0.637 nan 8.300 nan 0.000 0.583 198 E N -0.122 120.190 120.200 0.187 0.000 2.373 198 E HA 0.178 4.528 4.350 -0.000 0.000 0.263 198 E C -0.114 176.522 176.600 0.060 0.000 1.073 198 E CA -0.531 55.919 56.400 0.084 0.000 0.894 198 E CB -0.026 29.704 29.700 0.051 0.000 1.008 198 E HN 0.584 nan 8.360 nan 0.000 0.420 199 T N -1.554 113.021 114.554 0.034 0.000 2.813 199 T HA 0.141 4.491 4.350 -0.000 0.000 0.297 199 T C -1.809 172.896 174.700 0.008 0.000 1.036 199 T CA -1.376 60.736 62.100 0.020 0.000 1.044 199 T CB 0.585 69.460 68.868 0.012 0.000 0.993 199 T HN 0.146 nan 8.240 nan 0.000 0.535 200 P HA -0.025 nan 4.420 nan 0.000 0.216 200 P C 1.664 178.958 177.300 -0.009 0.000 1.150 200 P CA 1.443 64.537 63.100 -0.009 0.000 0.837 200 P CB -0.300 31.393 31.700 -0.011 0.000 0.786 201 A N -0.228 122.589 122.820 -0.005 0.000 1.972 201 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 201 A C 2.069 179.650 177.584 -0.005 0.000 1.169 201 A CA 1.618 53.651 52.037 -0.006 0.000 0.635 201 A CB -1.064 17.934 19.000 -0.004 0.000 0.810 201 A HN 0.202 nan 8.150 nan 0.000 0.446 202 E N -1.193 119.006 120.200 -0.002 0.000 2.112 202 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 202 E C 2.032 178.628 176.600 -0.006 0.000 0.979 202 E CA 0.864 57.264 56.400 -0.001 0.000 0.814 202 E CB -0.353 29.351 29.700 0.006 0.000 0.762 202 E HN 0.699 nan 8.360 nan 0.000 0.460 203 c N 1.616 120.211 118.600 -0.008 0.000 2.425 203 c HA -0.129 4.441 4.570 -0.000 0.000 0.277 203 c C 2.347 176.422 174.090 -0.024 0.000 1.280 203 c CA 1.021 57.339 56.329 -0.018 0.000 1.744 203 c CB -0.533 41.963 42.510 -0.022 0.000 1.989 203 c HN 0.275 nan 8.230 nan 0.000 0.491 204 K N 0.400 120.788 120.400 -0.020 0.000 2.026 204 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 204 K C 1.810 178.398 176.600 -0.020 0.000 1.048 204 K CA 1.956 58.230 56.287 -0.022 0.000 0.929 204 K CB -0.275 32.215 32.500 -0.017 0.000 0.713 204 K HN 0.578 nan 8.250 nan 0.000 0.439 205 I N 0.752 121.313 120.570 -0.015 0.000 2.208 205 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 205 I C 1.968 178.075 176.117 -0.015 0.000 1.097 205 I CA 0.862 62.155 61.300 -0.012 0.000 1.363 205 I CB -0.246 37.750 38.000 -0.007 0.000 1.051 205 I HN 0.095 nan 8.210 nan 0.000 0.413 206 L N 0.484 121.695 121.223 -0.020 0.000 2.083 206 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 206 L C 2.579 179.428 176.870 -0.034 0.000 1.083 206 L CA 1.739 56.562 54.840 -0.027 0.000 0.752 206 L CB -0.851 41.188 42.059 -0.033 0.000 0.899 206 L HN 0.142 nan 8.230 nan 0.000 0.433 207 R N -1.162 119.316 120.500 -0.038 0.000 2.073 207 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 207 R C 2.222 178.502 176.300 -0.033 0.000 1.120 207 R CA 0.871 56.944 56.100 -0.045 0.000 0.967 207 R CB -0.380 29.890 30.300 -0.049 0.000 0.862 207 R HN 0.296 nan 8.270 nan 0.000 0.436 208 L N 0.330 121.538 121.223 -0.025 0.000 2.187 208 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 208 L C 2.218 179.080 176.870 -0.012 0.000 1.100 208 L CA 1.236 56.066 54.840 -0.017 0.000 0.765 208 L CB -0.200 41.851 42.059 -0.013 0.000 0.904 208 L HN 0.255 nan 8.230 nan 0.000 0.437 209 M N -1.077 118.516 119.600 -0.012 0.000 2.595 209 M HA 0.098 4.578 4.480 -0.000 0.000 0.248 209 M C 1.182 177.481 176.300 -0.002 0.000 1.119 209 M CA 0.813 56.111 55.300 -0.003 0.000 1.079 209 M CB 0.203 32.804 32.600 0.001 0.000 1.472 209 M HN 0.375 nan 8.290 nan 0.000 0.501 210 G N 0.735 109.527 108.800 -0.014 0.000 2.140 210 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.211 210 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.211 210 G C -0.266 174.622 174.900 -0.019 0.000 1.013 210 G CA -0.065 45.026 45.100 -0.014 0.000 0.705 210 G HN 0.439 nan 8.290 nan 0.000 0.508 211 S N 0.203 115.882 115.700 -0.034 0.000 2.537 211 S HA 0.495 4.965 4.470 -0.000 0.000 0.275 211 S C 0.669 175.222 174.600 -0.078 0.000 1.272 211 S CA -0.478 57.696 58.200 -0.044 0.000 1.050 211 S CB 1.760 64.923 63.200 -0.061 0.000 0.961 211 S HN 0.249 nan 8.310 nan 0.000 0.496 212 D N 1.030 121.392 120.400 -0.062 0.000 2.338 212 D HA 0.287 4.927 4.640 -0.000 0.000 0.208 212 D C 0.489 176.742 176.300 -0.079 0.000 0.997 212 D CA 0.533 54.452 54.000 -0.135 0.000 0.880 212 D CB 0.440 41.219 40.800 -0.035 0.000 0.980 212 D HN 0.603 nan 8.370 nan 0.000 0.509 213 A N 0.319 123.133 122.820 -0.011 0.000 2.594 213 A HA 0.555 4.875 4.320 -0.000 0.000 0.295 213 A C -1.572 175.893 177.584 -0.198 0.000 1.071 213 A CA -0.580 51.453 52.037 -0.008 0.000 0.685 213 A CB 2.321 21.412 19.000 0.150 0.000 1.285 213 A HN -0.069 nan 8.150 nan 0.000 0.405 214 V N 0.870 120.666 119.914 -0.195 0.000 2.588 214 V HA 0.907 5.027 4.120 -0.000 0.000 0.304 214 V C 0.128 176.093 176.094 -0.214 0.000 1.042 214 V CA 0.729 62.854 62.300 -0.293 0.000 0.877 214 V CB 1.626 33.375 31.823 -0.122 0.000 0.996 214 V HN 1.895 nan 8.190 nan 0.000 0.425 215 G N 4.628 113.234 108.800 -0.323 0.000 2.727 215 G HA2 0.547 4.507 3.960 -0.000 0.000 0.289 215 G HA3 0.547 4.507 3.960 -0.000 0.000 0.289 215 G C -0.685 174.336 174.900 0.201 0.000 1.418 215 G CA -0.748 44.413 45.100 0.100 0.000 0.818 215 G HN 0.697 nan 8.290 nan 0.000 0.486 216 M N 1.427 121.219 119.600 0.321 0.000 2.771 216 M HA 0.338 4.818 4.480 -0.000 0.000 0.341 216 M C 0.432 176.961 176.300 0.381 0.000 1.226 216 M CA -0.358 55.144 55.300 0.337 0.000 0.955 216 M CB 0.427 33.252 32.600 0.374 0.000 1.318 216 M HN 0.578 nan 8.290 nan 0.000 0.514 217 S N -2.708 113.194 115.700 0.337 0.000 3.003 217 S HA 0.614 5.084 4.470 -0.000 0.000 0.313 217 S C 0.539 175.164 174.600 0.042 0.000 1.230 217 S CA 0.214 58.491 58.200 0.129 0.000 0.977 217 S CB 1.513 64.719 63.200 0.011 0.000 1.340 217 S HN 0.250 nan 8.310 nan 0.000 0.608 218 T N 0.851 115.349 114.554 -0.093 0.000 12.481 218 T HA -0.335 4.015 4.350 -0.000 0.000 0.418 218 T C 1.701 176.361 174.700 -0.067 0.000 1.450 218 T CA 2.991 65.003 62.100 -0.147 0.000 2.393 218 T CB -2.152 66.488 68.868 -0.380 0.000 2.837 218 T HN 1.619 nan 8.240 nan 0.000 0.792 219 A N 2.234 125.018 122.820 -0.060 0.000 1.883 219 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 219 A C 0.494 178.031 177.584 -0.079 0.000 1.186 219 A CA 2.315 54.266 52.037 -0.142 0.000 0.624 219 A CB -1.526 17.184 19.000 -0.484 0.000 0.822 219 A HN 0.641 nan 8.150 nan 0.000 0.444 220 P HA -0.150 nan 4.420 nan 0.000 0.218 220 P C 0.893 178.171 177.300 -0.036 0.000 1.149 220 P CA 1.486 64.560 63.100 -0.043 0.000 0.817 220 P CB -0.105 31.568 31.700 -0.044 0.000 0.785 221 E N -0.115 120.053 120.200 -0.054 0.000 2.106 221 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 221 E C 2.162 178.733 176.600 -0.049 0.000 0.984 221 E CA 2.043 58.395 56.400 -0.079 0.000 0.806 221 E CB -0.641 28.988 29.700 -0.119 0.000 0.750 221 E HN 0.394 nan 8.360 nan 0.000 0.458 222 T N -1.076 113.478 114.554 -0.001 0.000 3.023 222 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 222 T C 1.922 176.613 174.700 -0.014 0.000 1.093 222 T CA 0.305 62.391 62.100 -0.023 0.000 1.129 222 T CB -0.176 68.666 68.868 -0.044 0.000 0.899 222 T HN 0.035 nan 8.240 nan 0.000 0.491 223 I N 0.945 121.549 120.570 0.057 0.000 2.179 223 I HA -0.125 4.044 4.170 -0.000 0.000 0.242 223 I C 2.638 178.771 176.117 0.027 0.000 1.088 223 I CA 1.046 62.381 61.300 0.059 0.000 1.357 223 I CB -0.291 37.749 38.000 0.066 0.000 1.051 223 I HN 0.152 nan 8.210 nan 0.000 0.409 224 V N 0.900 120.815 119.914 0.002 0.000 2.358 224 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 224 V C 2.658 178.782 176.094 0.051 0.000 1.047 224 V CA 1.866 64.173 62.300 0.012 0.000 1.035 224 V CB -0.925 30.882 31.823 -0.026 0.000 0.658 224 V HN 0.472 nan 8.190 nan 0.000 0.452 225 A N 0.234 123.056 122.820 0.004 0.000 1.877 225 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 225 A C 2.224 179.814 177.584 0.009 0.000 1.186 225 A CA 2.297 54.337 52.037 0.006 0.000 0.620 225 A CB -0.541 18.447 19.000 -0.020 0.000 0.822 225 A HN 0.454 nan 8.150 nan 0.000 0.443 226 K N -0.183 120.208 120.400 -0.014 0.000 2.074 226 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 226 K C 2.007 178.612 176.600 0.008 0.000 1.048 226 K CA 2.148 58.417 56.287 -0.030 0.000 0.926 226 K CB -0.642 31.818 32.500 -0.067 0.000 0.713 226 K HN 0.729 nan 8.250 nan 0.000 0.444 227 H N -1.115 117.925 119.070 -0.050 0.000 2.423 227 H HA -0.019 4.536 4.556 -0.000 0.000 0.297 227 H C 1.151 176.445 175.328 -0.057 0.000 1.075 227 H CA 1.582 57.599 56.048 -0.052 0.000 1.342 227 H CB -0.036 29.694 29.762 -0.052 0.000 1.395 227 H HN 0.332 nan 8.280 nan 0.000 0.530 228 G N -0.836 107.943 108.800 -0.036 0.000 3.210 228 G HA2 0.199 4.159 3.960 -0.000 0.000 0.220 228 G HA3 0.199 4.159 3.960 -0.000 0.000 0.220 228 G C 1.078 175.945 174.900 -0.056 0.000 1.200 228 G CA 0.329 45.389 45.100 -0.066 0.000 0.834 228 G HN 0.661 nan 8.290 nan 0.000 0.524 229 G N -0.268 108.486 108.800 -0.077 0.000 2.155 229 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 229 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 229 G C 0.465 175.354 174.900 -0.017 0.000 0.983 229 G CA 0.543 45.613 45.100 -0.051 0.000 0.676 229 G HN 0.450 nan 8.290 nan 0.000 0.528 230 M N -0.437 119.161 119.600 -0.004 0.000 2.409 230 M HA 0.504 4.984 4.480 -0.000 0.000 0.329 230 M C 0.805 177.099 176.300 -0.009 0.000 1.180 230 M CA -0.513 54.795 55.300 0.013 0.000 1.053 230 M CB 1.228 33.855 32.600 0.045 0.000 1.586 230 M HN 0.097 nan 8.290 nan 0.000 0.461 231 R N 0.357 120.857 120.500 0.000 0.000 2.349 231 R HA 0.515 4.855 4.340 -0.000 0.000 0.299 231 R C -1.202 175.093 176.300 -0.008 0.000 1.027 231 R CA -0.442 55.649 56.100 -0.016 0.000 0.958 231 R CB 0.942 31.240 30.300 -0.003 0.000 1.047 231 R HN 0.695 nan 8.270 nan 0.000 0.468 232 C N 3.258 122.534 119.300 -0.041 0.000 2.493 232 C HA 0.653 5.113 4.460 -0.000 0.000 0.326 232 C C -0.941 174.091 174.990 0.071 0.000 1.200 232 C CA -0.868 58.142 59.018 -0.014 0.000 1.739 232 C CB 1.125 28.795 27.740 -0.116 0.000 2.300 232 C HN 0.649 nan 8.230 nan 0.000 0.500 233 L N 2.489 123.784 121.223 0.121 0.000 2.464 233 L HA 0.868 5.208 4.340 -0.000 0.000 0.266 233 L C -0.577 176.373 176.870 0.133 0.000 0.965 233 L CA -0.264 54.666 54.840 0.150 0.000 0.833 233 L CB 1.394 43.506 42.059 0.088 0.000 1.296 233 L HN 0.918 nan 8.230 nan 0.000 0.405 234 A N 4.336 127.224 122.820 0.114 0.000 2.393 234 A HA 0.882 5.202 4.320 -0.000 0.000 0.306 234 A C -1.711 175.821 177.584 -0.087 0.000 1.050 234 A CA -0.548 51.490 52.037 0.001 0.000 0.724 234 A CB 1.972 20.975 19.000 0.005 0.000 1.248 234 A HN 0.596 nan 8.150 nan 0.000 0.424 235 V N 1.752 121.597 119.914 -0.114 0.000 2.525 235 V HA 0.492 4.612 4.120 -0.000 0.000 0.299 235 V C -0.012 175.985 176.094 -0.162 0.000 1.034 235 V CA -0.450 61.760 62.300 -0.150 0.000 0.863 235 V CB 1.975 33.665 31.823 -0.221 0.000 0.999 235 V HN 0.898 nan 8.190 nan 0.000 0.423 236 S N 5.186 120.836 115.700 -0.083 0.000 2.489 236 S HA 0.543 5.013 4.470 -0.000 0.000 0.291 236 S C -0.455 174.158 174.600 0.022 0.000 1.151 236 S CA -0.438 57.764 58.200 0.002 0.000 1.082 236 S CB 1.351 64.643 63.200 0.154 0.000 1.019 236 S HN 0.642 nan 8.310 nan 0.000 0.492 237 L N 5.032 126.286 121.223 0.051 0.000 2.278 237 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 237 L C -0.896 176.087 176.870 0.188 0.000 1.072 237 L CA -0.414 54.538 54.840 0.187 0.000 0.819 237 L CB 0.180 42.335 42.059 0.160 0.000 1.176 237 L HN 0.518 nan 8.230 nan 0.000 0.435 238 I N 5.794 126.483 120.570 0.199 0.000 2.357 238 I HA -0.014 4.156 4.170 -0.000 0.000 0.300 238 I C 1.759 177.951 176.117 0.125 0.000 1.159 238 I CA 0.256 61.643 61.300 0.145 0.000 1.339 238 I CB 0.160 38.228 38.000 0.112 0.000 1.458 238 I HN 0.702 nan 8.210 nan 0.000 0.577 239 S N 5.011 120.779 115.700 0.114 0.000 2.428 239 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 239 S C 0.691 175.322 174.600 0.051 0.000 1.014 239 S CA 0.130 58.383 58.200 0.087 0.000 0.957 239 S CB -0.130 63.124 63.200 0.091 0.000 0.784 239 S HN 0.770 nan 8.310 nan 0.000 0.499 240 N N -0.678 118.045 118.700 0.038 0.000 2.825 240 N HA 0.502 5.242 4.740 -0.000 0.000 0.253 240 N C -1.973 173.542 175.510 0.007 0.000 1.426 240 N CA -0.734 52.316 53.050 -0.000 0.000 0.851 240 N CB 1.776 40.228 38.487 -0.059 0.000 1.470 240 N HN 0.027 nan 8.380 nan 0.000 0.517 241 V N 0.540 120.447 119.914 -0.011 0.000 2.925 241 V HA 0.504 4.624 4.120 -0.000 0.000 0.311 241 V C -0.155 175.913 176.094 -0.042 0.000 1.104 241 V CA -0.809 61.487 62.300 -0.006 0.000 0.954 241 V CB 2.067 33.904 31.823 0.025 0.000 1.022 241 V HN 0.605 nan 8.190 nan 0.000 0.427 242 I N 2.893 123.431 120.570 -0.052 0.000 2.353 242 I HA 0.607 4.777 4.170 -0.000 0.000 0.293 242 I C 0.857 176.942 176.117 -0.054 0.000 0.992 242 I CA -0.318 60.943 61.300 -0.065 0.000 1.268 242 I CB 1.657 39.614 38.000 -0.072 0.000 1.387 242 I HN 0.798 nan 8.210 nan 0.000 0.478 243 A N 3.970 126.761 122.820 -0.048 0.000 2.346 243 A HA 0.164 4.484 4.320 -0.000 0.000 0.255 243 A C 1.453 179.012 177.584 -0.041 0.000 1.113 243 A CA 0.293 52.307 52.037 -0.039 0.000 0.798 243 A CB 0.189 19.169 19.000 -0.033 0.000 1.073 243 A HN 0.892 nan 8.150 nan 0.000 0.502 244 S N 0.578 116.257 115.700 -0.036 0.000 2.400 244 S HA -0.229 4.241 4.470 -0.000 0.000 0.232 244 S C 1.226 175.806 174.600 -0.033 0.000 1.025 244 S CA 1.573 59.752 58.200 -0.036 0.000 0.993 244 S CB -0.704 62.479 63.200 -0.029 0.000 0.808 244 S HN 0.949 nan 8.310 nan 0.000 0.478 245 N N 0.723 119.406 118.700 -0.029 0.000 2.521 245 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 245 N C 0.333 175.826 175.510 -0.028 0.000 1.146 245 N CA 0.484 53.519 53.050 -0.026 0.000 0.893 245 N CB -1.284 37.189 38.487 -0.022 0.000 0.975 245 N HN 0.480 nan 8.380 nan 0.000 0.451 246 c N 0.629 119.208 118.600 -0.035 0.000 4.533 246 c HA -0.129 4.441 4.570 -0.000 0.000 0.304 246 c C -0.172 173.895 174.090 -0.038 0.000 1.316 246 c CA 0.121 56.427 56.329 -0.038 0.000 2.053 246 c CB -2.390 40.101 42.510 -0.031 0.000 1.242 246 c HN 0.607 nan 8.230 nan 0.000 0.758 261 G N -0.096 108.731 108.800 0.045 0.000 2.475 261 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.220 261 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.220 261 G C 1.140 176.075 174.900 0.058 0.000 1.125 261 G CA 1.672 46.806 45.100 0.058 0.000 0.755 261 G HN 0.474 nan 8.290 nan 0.000 0.565 262 E N 0.496 120.723 120.200 0.045 0.000 2.106 262 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 262 E C 2.436 179.064 176.600 0.046 0.000 0.984 262 E CA 0.690 57.116 56.400 0.043 0.000 0.806 262 E CB -0.099 29.620 29.700 0.032 0.000 0.750 262 E HN 0.615 nan 8.360 nan 0.000 0.458 263 E N 0.256 120.480 120.200 0.041 0.000 2.072 263 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 263 E C 2.010 178.645 176.600 0.059 0.000 0.982 263 E CA 0.817 57.238 56.400 0.035 0.000 0.803 263 E CB -0.038 29.670 29.700 0.014 0.000 0.755 263 E HN 0.175 nan 8.360 nan 0.000 0.453 264 A N 0.864 123.733 122.820 0.082 0.000 1.883 264 A HA -0.246 4.073 4.320 -0.000 0.000 0.217 264 A C 2.278 179.981 177.584 0.198 0.000 1.186 264 A CA 1.915 54.049 52.037 0.161 0.000 0.624 264 A CB -0.826 18.276 19.000 0.171 0.000 0.822 264 A HN 0.231 nan 8.150 nan 0.000 0.444 265 S N -0.557 115.219 115.700 0.126 0.000 2.359 265 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 265 S C 2.189 176.849 174.600 0.099 0.000 1.035 265 S CA 1.795 60.055 58.200 0.101 0.000 1.018 265 S CB -0.534 62.707 63.200 0.068 0.000 0.876 265 S HN 0.855 nan 8.310 nan 0.000 0.448 266 A N 1.557 124.429 122.820 0.086 0.000 1.858 266 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 266 A C 2.245 179.889 177.584 0.100 0.000 1.190 266 A CA 1.550 53.630 52.037 0.072 0.000 0.617 266 A CB -0.698 18.331 19.000 0.050 0.000 0.827 266 A HN 0.601 nan 8.150 nan 0.000 0.443 267 R N -1.896 118.683 120.500 0.132 0.000 2.083 267 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 267 R C 2.257 178.755 176.300 0.331 0.000 1.137 267 R CA 1.814 58.022 56.100 0.179 0.000 0.951 267 R CB -0.388 29.960 30.300 0.081 0.000 0.851 267 R HN 0.550 nan 8.270 nan 0.000 0.434 268 M N 0.323 120.164 119.600 0.401 0.000 2.086 268 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 268 M C 1.891 178.235 176.300 0.073 0.000 1.067 268 M CA 1.889 57.285 55.300 0.161 0.000 1.116 268 M CB -0.385 32.206 32.600 -0.014 0.000 1.348 268 M HN 0.001 nan 8.290 nan 0.000 0.407 269 T N 0.580 115.181 114.554 0.077 0.000 2.720 269 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 269 T C 1.795 176.524 174.700 0.049 0.000 1.037 269 T CA 1.699 63.827 62.100 0.047 0.000 1.144 269 T CB -0.713 68.181 68.868 0.043 0.000 0.864 269 T HN 0.561 nan 8.240 nan 0.000 0.444 270 A N 1.157 124.018 122.820 0.069 0.000 1.877 270 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 270 A C 2.256 179.877 177.584 0.062 0.000 1.186 270 A CA 1.384 53.456 52.037 0.058 0.000 0.620 270 A CB -0.864 18.173 19.000 0.062 0.000 0.822 270 A HN 0.418 nan 8.150 nan 0.000 0.443 271 L N 0.037 121.318 121.223 0.097 0.000 2.012 271 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 271 L C 2.378 179.275 176.870 0.045 0.000 1.073 271 L CA 2.050 56.945 54.840 0.092 0.000 0.748 271 L CB -0.469 41.682 42.059 0.154 0.000 0.891 271 L HN 0.159 nan 8.230 nan 0.000 0.431 272 V N -0.338 119.590 119.914 0.024 0.000 2.343 272 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 272 V C 2.605 178.707 176.094 0.014 0.000 1.051 272 V CA 2.064 64.370 62.300 0.011 0.000 1.036 272 V CB -0.725 31.098 31.823 -0.002 0.000 0.654 272 V HN 0.453 nan 8.190 nan 0.000 0.451 273 K N -0.329 120.080 120.400 0.015 0.000 2.026 273 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 273 K C 2.204 178.804 176.600 -0.001 0.000 1.048 273 K CA 1.454 57.745 56.287 0.006 0.000 0.929 273 K CB -0.351 32.153 32.500 0.008 0.000 0.713 273 K HN 0.329 nan 8.250 nan 0.000 0.439 274 L N 1.112 122.338 121.223 0.005 0.000 2.083 274 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 274 L C 2.117 178.974 176.870 -0.023 0.000 1.083 274 L CA 1.125 55.961 54.840 -0.008 0.000 0.752 274 L CB -0.089 41.973 42.059 0.006 0.000 0.899 274 L HN 0.036 nan 8.230 nan 0.000 0.433 275 V N 0.205 120.121 119.914 0.003 0.000 2.453 275 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 275 V C 2.305 178.393 176.094 -0.011 0.000 1.048 275 V CA 1.564 63.873 62.300 0.015 0.000 1.049 275 V CB -0.128 31.738 31.823 0.071 0.000 0.672 275 V HN 0.367 nan 8.190 nan 0.000 0.457 276 I N -0.158 120.408 120.570 -0.006 0.000 2.394 276 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 276 I C 2.522 178.612 176.117 -0.045 0.000 1.136 276 I CA 1.465 62.758 61.300 -0.011 0.000 1.425 276 I CB -0.301 37.696 38.000 -0.005 0.000 1.079 276 I HN 0.410 nan 8.210 nan 0.000 0.425 277 E N 1.799 121.964 120.200 -0.059 0.000 2.047 277 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 277 E C 2.047 178.566 176.600 -0.135 0.000 0.987 277 E CA 1.212 57.567 56.400 -0.075 0.000 0.799 277 E CB 0.126 29.789 29.700 -0.062 0.000 0.752 277 E HN 0.437 nan 8.360 nan 0.000 0.449 278 K N 0.183 120.452 120.400 -0.218 0.000 2.209 278 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 278 K C 2.171 178.470 176.600 -0.502 0.000 1.048 278 K CA 1.013 57.039 56.287 -0.435 0.000 0.940 278 K CB -0.052 32.038 32.500 -0.683 0.000 0.729 278 K HN 0.269 nan 8.250 nan 0.000 0.451 279 I N 0.645 121.051 120.570 -0.273 0.000 2.353 279 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 279 I C 2.644 178.741 176.117 -0.033 0.000 1.119 279 I CA 0.816 62.078 61.300 -0.062 0.000 1.417 279 I CB -0.165 37.868 38.000 0.055 0.000 1.078 279 I HN 0.134 nan 8.210 nan 0.000 0.421 280 R N 1.253 121.721 120.500 -0.054 0.000 2.120 280 R HA -0.118 4.222 4.340 -0.000 0.000 0.234 280 R C 1.876 178.157 176.300 -0.033 0.000 1.123 280 R CA 1.469 57.549 56.100 -0.032 0.000 0.975 280 R CB -0.290 29.989 30.300 -0.034 0.000 0.866 280 R HN 0.380 nan 8.270 nan 0.000 0.446 281 G N 0.229 108.992 108.800 -0.061 0.000 3.314 281 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.238 281 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.238 281 G C -0.031 174.855 174.900 -0.024 0.000 1.184 281 G CA -0.401 44.670 45.100 -0.048 0.000 0.806 281 G HN 0.378 nan 8.290 nan 0.000 0.536 282 E N -0.401 119.800 120.200 0.002 0.000 2.292 282 E HA 0.644 4.994 4.350 -0.000 0.000 0.258 282 E C -0.297 176.331 176.600 0.047 0.000 1.115 282 E CA -0.633 55.803 56.400 0.059 0.000 0.929 282 E CB 1.049 30.832 29.700 0.139 0.000 1.161 282 E HN 0.011 nan 8.360 nan 0.000 0.453 283 L N 0.000 121.257 121.223 0.056 0.000 2.949 283 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 283 L CA 0.000 54.863 54.840 0.038 0.000 0.813 283 L CB 0.000 42.074 42.059 0.026 0.000 0.961 283 L HN 0.000 nan 8.230 nan 0.000 0.502