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 3f8d_1_A DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENRX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVADA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.277 176.094 0.305 0.000 1.182 10 V CA 0.000 62.456 62.300 0.260 0.000 1.235 10 V CB 0.000 31.998 31.823 0.291 0.000 1.184 11 K N 2.325 122.942 120.400 0.362 0.000 2.385 11 K HA 0.881 5.200 4.320 -0.001 0.000 0.248 11 K C -3.019 173.762 176.600 0.302 0.000 0.955 11 K CA -2.224 54.242 56.287 0.299 0.000 0.816 11 K CB 2.158 34.746 32.500 0.148 0.000 1.250 11 K HN 0.608 nan 8.250 nan 0.000 0.434 12 P HA 0.021 nan 4.420 nan 0.000 0.266 12 P C 0.439 177.617 177.300 -0.204 0.000 1.193 12 P CA 0.963 63.794 63.100 -0.449 0.000 0.770 12 P CB 0.541 32.057 31.700 -0.307 0.000 0.836 13 G N 0.912 109.564 108.800 -0.247 0.000 2.225 13 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.254 13 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.254 13 G C 0.288 175.205 174.900 0.029 0.000 0.988 13 G CA 0.096 45.154 45.100 -0.071 0.000 0.625 13 G HN 0.643 nan 8.290 nan 0.000 0.527 14 E N 0.812 121.087 120.200 0.126 0.000 2.398 14 E HA 0.463 4.813 4.350 -0.001 0.000 0.263 14 E C 0.271 176.884 176.600 0.021 0.000 1.046 14 E CA -0.204 56.234 56.400 0.063 0.000 0.908 14 E CB 0.354 30.130 29.700 0.126 0.000 0.963 14 E HN 0.343 nan 8.360 nan 0.000 0.431 15 K N 3.290 123.556 120.400 -0.222 0.000 2.164 15 K HA 0.367 4.686 4.320 -0.001 0.000 0.258 15 K C -1.459 174.830 176.600 -0.518 0.000 0.951 15 K CA -0.491 55.706 56.287 -0.150 0.000 0.844 15 K CB 0.662 33.135 32.500 -0.045 0.000 1.099 15 K HN 0.304 nan 8.250 nan 0.000 0.435 16 F N 1.031 121.062 119.950 0.135 0.000 2.593 16 F HA 0.241 4.768 4.527 -0.001 0.000 0.320 16 F C 1.010 176.887 175.800 0.128 0.000 1.060 16 F CA -0.734 57.336 58.000 0.118 0.000 0.940 16 F CB 1.693 40.757 39.000 0.106 0.000 1.268 16 F HN 0.587 nan 8.300 nan 0.000 0.475 17 D N 0.122 120.695 120.400 0.288 0.000 2.149 17 D HA -0.007 4.632 4.640 -0.001 0.000 0.201 17 D C -0.132 176.327 176.300 0.265 0.000 0.972 17 D CA 1.400 55.541 54.000 0.235 0.000 0.835 17 D CB 0.636 41.553 40.800 0.195 0.000 0.966 17 D HN 0.109 nan 8.370 nan 0.000 0.476 18 V N 0.757 120.830 119.914 0.266 0.000 2.777 18 V HA 0.357 4.477 4.120 -0.001 0.000 0.306 18 V C -1.506 174.661 176.094 0.122 0.000 1.112 18 V CA -0.751 61.666 62.300 0.194 0.000 0.917 18 V CB 2.210 34.122 31.823 0.150 0.000 1.018 18 V HN -0.145 nan 8.190 nan 0.000 0.426 19 I N 7.073 127.687 120.570 0.072 0.000 2.378 19 I HA 0.502 4.671 4.170 -0.001 0.000 0.291 19 I C -0.481 175.605 176.117 -0.051 0.000 0.992 19 I CA -0.511 60.760 61.300 -0.048 0.000 1.154 19 I CB 1.854 39.837 38.000 -0.028 0.000 1.315 19 I HN 0.458 nan 8.210 nan 0.000 0.448 20 I N 6.804 127.317 120.570 -0.095 0.000 2.336 20 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 20 I C -0.448 175.597 176.117 -0.120 0.000 0.991 20 I CA -0.742 60.507 61.300 -0.087 0.000 1.227 20 I CB 1.729 39.676 38.000 -0.088 0.000 1.366 20 I HN 0.175 nan 8.210 nan 0.000 0.466 21 V N 5.904 125.754 119.914 -0.107 0.000 2.370 21 V HA 0.868 4.988 4.120 -0.001 0.000 0.279 21 V C 0.461 176.460 176.094 -0.160 0.000 1.029 21 V CA -0.193 62.030 62.300 -0.128 0.000 0.870 21 V CB 0.664 32.422 31.823 -0.109 0.000 0.984 21 V HN 1.078 nan 8.190 nan 0.000 0.451 22 G N 3.801 112.497 108.800 -0.173 0.000 2.440 22 G HA2 0.184 4.143 3.960 -0.001 0.000 0.684 22 G HA3 0.184 4.143 3.960 -0.001 0.000 0.684 22 G C -1.092 173.669 174.900 -0.231 0.000 1.309 22 G CA -0.370 44.620 45.100 -0.184 0.000 0.931 22 G HN 0.959 nan 8.290 nan 0.000 0.612 23 L N 1.203 122.274 121.223 -0.253 0.000 3.443 23 L HA 0.620 4.959 4.340 -0.001 0.000 0.339 23 L C 1.054 177.682 176.870 -0.404 0.000 1.326 23 L CA 1.044 55.634 54.840 -0.416 0.000 0.920 23 L CB 0.323 42.211 42.059 -0.285 0.000 1.364 23 L HN 1.408 nan 8.230 nan 0.000 0.612 24 G N -0.743 107.914 108.800 -0.240 0.000 2.642 24 G HA2 0.452 4.412 3.960 -0.001 0.000 0.291 24 G HA3 0.452 4.412 3.960 -0.001 0.000 0.291 24 G C -1.937 173.007 174.900 0.073 0.000 1.345 24 G CA -0.946 44.139 45.100 -0.024 0.000 1.043 24 G HN 0.054 nan 8.290 nan 0.000 0.528 25 P HA -0.173 nan 4.420 nan 0.000 0.216 25 P C 2.091 179.429 177.300 0.063 0.000 1.154 25 P CA 2.509 65.740 63.100 0.220 0.000 0.865 25 P CB 0.127 31.947 31.700 0.201 0.000 0.789 26 A N -0.326 122.505 122.820 0.018 0.000 1.877 26 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 26 A C 2.332 179.888 177.584 -0.047 0.000 1.186 26 A CA 2.186 54.214 52.037 -0.015 0.000 0.620 26 A CB -1.609 17.379 19.000 -0.020 0.000 0.822 26 A HN 0.200 nan 8.150 nan 0.000 0.443 27 A N -1.330 121.428 122.820 -0.103 0.000 1.902 27 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 27 A C 2.082 179.586 177.584 -0.134 0.000 1.181 27 A CA 1.598 53.540 52.037 -0.159 0.000 0.623 27 A CB -0.832 18.006 19.000 -0.270 0.000 0.818 27 A HN 0.560 nan 8.150 nan 0.000 0.443 28 Y N 0.184 120.442 120.300 -0.071 0.000 2.181 28 Y HA -0.083 4.466 4.550 -0.001 0.000 0.288 28 Y C 2.798 178.608 175.900 -0.151 0.000 1.146 28 Y CA 0.882 58.918 58.100 -0.107 0.000 1.164 28 Y CB -1.083 37.288 38.460 -0.148 0.000 0.982 28 Y HN 0.311 nan 8.280 nan 0.000 0.515 29 G N -0.724 108.073 108.800 -0.006 0.000 2.422 29 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 29 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 29 G C 1.897 176.809 174.900 0.019 0.000 1.146 29 G CA 0.962 46.041 45.100 -0.034 0.000 0.769 29 G HN 0.475 nan 8.290 nan 0.000 0.547 30 A N 1.012 123.832 122.820 -0.001 0.000 1.929 30 A HA 0.396 4.716 4.320 -0.001 0.000 0.216 30 A C 2.769 180.373 177.584 0.034 0.000 1.176 30 A CA 1.941 53.988 52.037 0.017 0.000 0.628 30 A CB -0.624 18.373 19.000 -0.005 0.000 0.816 30 A HN 0.686 nan 8.150 nan 0.000 0.444 31 A N -0.388 122.437 122.820 0.008 0.000 1.930 31 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 31 A C 2.094 179.656 177.584 -0.038 0.000 1.175 31 A CA 1.626 53.663 52.037 0.001 0.000 0.627 31 A CB -0.580 18.427 19.000 0.012 0.000 0.815 31 A HN 0.650 nan 8.150 nan 0.000 0.443 32 L N -1.553 119.630 121.223 -0.067 0.000 2.012 32 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 32 L C 2.257 178.905 176.870 -0.370 0.000 1.073 32 L CA 2.040 56.734 54.840 -0.243 0.000 0.748 32 L CB -0.880 41.000 42.059 -0.300 0.000 0.891 32 L HN 0.448 nan 8.230 nan 0.000 0.431 33 Y N -0.638 119.482 120.300 -0.300 0.000 2.220 33 Y HA -0.128 4.421 4.550 -0.001 0.000 0.291 33 Y C 2.780 178.495 175.900 -0.309 0.000 1.129 33 Y CA 1.541 59.401 58.100 -0.400 0.000 1.161 33 Y CB -0.643 37.659 38.460 -0.264 0.000 0.997 33 Y HN 0.188 nan 8.280 nan 0.000 0.522 34 S N -0.196 115.543 115.700 0.065 0.000 2.359 34 S HA -0.259 4.210 4.470 -0.001 0.000 0.224 34 S C 2.319 176.944 174.600 0.040 0.000 1.035 34 S CA 1.195 59.483 58.200 0.147 0.000 1.018 34 S CB -0.682 62.586 63.200 0.113 0.000 0.876 34 S HN 0.520 nan 8.310 nan 0.000 0.448 35 A N 1.623 124.392 122.820 -0.085 0.000 1.930 35 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 35 A C 2.101 179.546 177.584 -0.231 0.000 1.175 35 A CA 1.123 53.100 52.037 -0.100 0.000 0.627 35 A CB -0.408 18.542 19.000 -0.083 0.000 0.815 35 A HN 0.411 nan 8.150 nan 0.000 0.443 36 R N -1.936 118.258 120.500 -0.511 0.000 2.189 36 R HA -0.073 4.267 4.340 -0.001 0.000 0.223 36 R C 1.039 177.114 176.300 -0.375 0.000 1.092 36 R CA 1.034 56.792 56.100 -0.570 0.000 0.989 36 R CB -0.276 29.521 30.300 -0.837 0.000 0.876 36 R HN 0.621 nan 8.270 nan 0.000 0.457 37 Y N -0.317 119.835 120.300 -0.247 0.000 2.529 37 Y HA 0.087 4.636 4.550 -0.001 0.000 0.290 37 Y C 0.773 176.626 175.900 -0.078 0.000 1.177 37 Y CA 0.050 57.977 58.100 -0.289 0.000 1.305 37 Y CB 0.199 38.401 38.460 -0.428 0.000 1.047 37 Y HN -0.064 nan 8.280 nan 0.000 0.522 38 M N -0.642 119.017 119.600 0.098 0.000 2.818 38 M HA -0.243 4.236 4.480 -0.001 0.000 0.204 38 M C -0.914 175.489 176.300 0.172 0.000 0.552 38 M CA 0.534 55.909 55.300 0.126 0.000 0.687 38 M CB -2.153 30.521 32.600 0.123 0.000 2.512 38 M HN 0.068 nan 8.290 nan 0.000 0.563 39 L N 0.452 121.795 121.223 0.200 0.000 2.331 39 L HA 0.233 4.572 4.340 -0.001 0.000 0.278 39 L C 1.176 178.155 176.870 0.181 0.000 1.106 39 L CA -0.097 54.867 54.840 0.208 0.000 0.824 39 L CB 0.901 43.102 42.059 0.237 0.000 1.142 39 L HN 0.120 nan 8.230 nan 0.000 0.443 40 K N 2.672 123.185 120.400 0.188 0.000 2.363 40 K HA 0.143 4.462 4.320 -0.001 0.000 0.289 40 K C -0.773 176.026 176.600 0.332 0.000 1.063 40 K CA 0.006 56.431 56.287 0.230 0.000 0.967 40 K CB 0.288 32.891 32.500 0.172 0.000 0.987 40 K HN 0.551 nan 8.250 nan 0.000 0.473 41 T N 4.861 119.582 114.554 0.278 0.000 2.829 41 T HA 0.411 4.761 4.350 -0.001 0.000 0.280 41 T C -1.191 173.495 174.700 -0.024 0.000 0.999 41 T CA -0.742 61.449 62.100 0.151 0.000 0.983 41 T CB 1.194 70.112 68.868 0.083 0.000 0.968 41 T HN 0.483 nan 8.240 nan 0.000 0.446 42 L N 3.627 124.649 121.223 -0.336 0.000 2.386 42 L HA 0.796 5.135 4.340 -0.001 0.000 0.271 42 L C -1.323 175.318 176.870 -0.380 0.000 0.993 42 L CA -0.643 53.821 54.840 -0.627 0.000 0.819 42 L CB 1.829 42.959 42.059 -1.548 0.000 1.294 42 L HN 0.454 nan 8.230 nan 0.000 0.414 43 V N 6.170 125.906 119.914 -0.297 0.000 2.459 43 V HA 0.532 4.651 4.120 -0.001 0.000 0.295 43 V C -0.148 175.794 176.094 -0.254 0.000 1.029 43 V CA -0.339 61.823 62.300 -0.230 0.000 0.874 43 V CB 1.571 33.290 31.823 -0.173 0.000 0.985 43 V HN 0.614 nan 8.190 nan 0.000 0.438 44 I N 4.103 124.536 120.570 -0.229 0.000 2.439 44 I HA 0.770 4.940 4.170 -0.001 0.000 0.285 44 I C 0.402 176.427 176.117 -0.153 0.000 1.021 44 I CA -0.188 60.993 61.300 -0.199 0.000 1.091 44 I CB 1.877 39.761 38.000 -0.193 0.000 1.242 44 I HN 0.751 nan 8.210 nan 0.000 0.439 45 G N 3.574 112.293 108.800 -0.135 0.000 2.696 45 G HA2 0.307 4.266 3.960 -0.001 0.000 0.295 45 G HA3 0.307 4.266 3.960 -0.001 0.000 0.295 45 G C -0.165 174.681 174.900 -0.090 0.000 1.398 45 G CA -0.328 44.695 45.100 -0.128 0.000 0.920 45 G HN 0.653 nan 8.290 nan 0.000 0.492 46 E N -0.060 120.093 120.200 -0.079 0.000 2.060 46 E HA 0.022 4.372 4.350 -0.001 0.000 0.189 46 E C 0.249 176.825 176.600 -0.039 0.000 0.974 46 E CA 0.938 57.307 56.400 -0.050 0.000 0.808 46 E CB 0.363 30.036 29.700 -0.045 0.000 0.768 46 E HN 0.360 nan 8.360 nan 0.000 0.453 47 T N 3.354 117.882 114.554 -0.043 0.000 2.809 47 T HA 0.348 4.698 4.350 -0.001 0.000 0.296 47 T C -2.675 172.018 174.700 -0.012 0.000 1.015 47 T CA -1.483 60.604 62.100 -0.021 0.000 0.954 47 T CB 1.704 70.561 68.868 -0.017 0.000 0.950 47 T HN 0.017 nan 8.240 nan 0.000 0.450 48 P HA 0.285 nan 4.420 nan 0.000 0.267 48 P C 1.109 178.479 177.300 0.117 0.000 1.209 48 P CA 0.799 63.941 63.100 0.071 0.000 0.763 48 P CB 0.406 32.165 31.700 0.099 0.000 0.816 49 G N 2.484 111.405 108.800 0.202 0.000 2.217 49 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.246 49 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.246 49 G C 0.783 175.755 174.900 0.121 0.000 0.990 49 G CA 0.261 45.494 45.100 0.222 0.000 0.627 49 G HN 0.930 nan 8.290 nan 0.000 0.522 50 G N 0.243 109.076 108.800 0.055 0.000 2.634 50 G HA2 -0.385 3.574 3.960 -0.001 0.000 0.309 50 G HA3 -0.385 3.574 3.960 -0.001 0.000 0.309 50 G C 0.944 175.866 174.900 0.036 0.000 1.265 50 G CA 1.518 46.633 45.100 0.026 0.000 0.998 50 G HN 1.260 nan 8.290 nan 0.000 0.551 51 Q N -0.042 119.783 119.800 0.042 0.000 2.297 51 Q HA 0.068 4.407 4.340 -0.001 0.000 0.208 51 Q C 2.789 178.821 176.000 0.054 0.000 0.981 51 Q CA 1.262 57.099 55.803 0.057 0.000 0.876 51 Q CB -0.183 28.592 28.738 0.061 0.000 0.921 51 Q HN 0.579 nan 8.270 nan 0.000 0.446 52 L N 0.438 121.690 121.223 0.047 0.000 2.353 52 L HA -0.151 4.189 4.340 -0.001 0.000 0.220 52 L C 2.496 179.379 176.870 0.022 0.000 1.133 52 L CA 1.317 56.174 54.840 0.028 0.000 0.798 52 L CB -0.838 41.225 42.059 0.007 0.000 0.922 52 L HN 0.403 nan 8.230 nan 0.000 0.445 53 T N -3.682 110.888 114.554 0.027 0.000 2.977 53 T HA -0.173 4.176 4.350 -0.001 0.000 0.271 53 T C 1.354 176.070 174.700 0.027 0.000 1.105 53 T CA 1.042 63.154 62.100 0.019 0.000 1.116 53 T CB -0.150 68.727 68.868 0.015 0.000 0.878 53 T HN 0.452 nan 8.240 nan 0.000 0.509 54 E N 0.673 120.898 120.200 0.042 0.000 2.481 54 E HA 0.467 4.817 4.350 -0.001 0.000 0.198 54 E C 0.725 177.394 176.600 0.114 0.000 1.027 54 E CA -0.269 56.177 56.400 0.075 0.000 0.900 54 E CB 0.523 30.255 29.700 0.053 0.000 0.993 54 E HN 0.669 nan 8.360 nan 0.000 0.482 55 A N 0.478 123.344 122.820 0.078 0.000 2.264 55 A HA 0.626 4.945 4.320 -0.001 0.000 0.304 55 A C 0.871 178.482 177.584 0.046 0.000 1.100 55 A CA 0.029 52.110 52.037 0.074 0.000 0.839 55 A CB 0.989 20.019 19.000 0.050 0.000 1.121 55 A HN 0.184 nan 8.150 nan 0.000 0.496 56 G N -0.345 108.482 108.800 0.045 0.000 2.543 56 G HA2 0.411 4.371 3.960 -0.001 0.000 0.221 56 G HA3 0.411 4.371 3.960 -0.001 0.000 0.221 56 G C 0.131 175.034 174.900 0.006 0.000 1.902 56 G CA -0.220 44.896 45.100 0.026 0.000 0.838 56 G HN 0.644 nan 8.290 nan 0.000 0.650 57 I N 0.845 121.421 120.570 0.009 0.000 2.437 57 I HA 0.413 4.583 4.170 -0.001 0.000 0.298 57 I C -0.816 175.303 176.117 0.003 0.000 0.984 57 I CA -0.733 60.564 61.300 -0.005 0.000 1.214 57 I CB 2.357 40.354 38.000 -0.005 0.000 1.365 57 I HN -0.114 nan 8.210 nan 0.000 0.469 58 V N 4.569 124.476 119.914 -0.011 0.000 2.357 58 V HA 0.231 4.351 4.120 -0.001 0.000 0.284 58 V C -0.307 175.801 176.094 0.024 0.000 1.018 58 V CA -0.144 62.158 62.300 0.004 0.000 0.841 58 V CB 1.467 33.274 31.823 -0.027 0.000 0.991 58 V HN 0.743 nan 8.190 nan 0.000 0.437 59 D N 2.323 122.747 120.400 0.039 0.000 2.599 59 D HA 0.133 4.773 4.640 -0.001 0.000 0.249 59 D C 0.504 176.841 176.300 0.060 0.000 1.313 59 D CA -0.043 53.984 54.000 0.045 0.000 0.815 59 D CB 0.511 41.326 40.800 0.025 0.000 1.077 59 D HN 0.703 nan 8.370 nan 0.000 0.492 60 D N -1.149 119.300 120.400 0.082 0.000 2.571 60 D HA 0.041 4.681 4.640 -0.001 0.000 0.239 60 D C -0.495 175.880 176.300 0.125 0.000 1.267 60 D CA -0.533 53.515 54.000 0.079 0.000 0.823 60 D CB -1.044 39.788 40.800 0.054 0.000 1.056 60 D HN 0.141 nan 8.370 nan 0.000 0.494 61 Y N 1.297 121.614 120.300 0.028 0.000 2.478 61 Y HA 0.389 4.939 4.550 -0.001 0.000 0.329 61 Y C -0.361 175.571 175.900 0.053 0.000 0.967 61 Y CA -1.532 56.601 58.100 0.055 0.000 1.255 61 Y CB 0.748 39.263 38.460 0.092 0.000 1.103 61 Y HN -0.055 nan 8.280 nan 0.000 0.497 62 L N 6.795 127.912 121.223 -0.176 0.000 2.601 62 L HA 0.262 4.602 4.340 -0.001 0.000 0.277 62 L C 1.079 177.919 176.870 -0.049 0.000 1.219 62 L CA 1.996 56.776 54.840 -0.099 0.000 0.915 62 L CB 0.133 42.115 42.059 -0.128 0.000 1.160 62 L HN 0.981 nan 8.230 nan 0.000 0.494 63 G N 3.760 112.580 108.800 0.033 0.000 2.234 63 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.235 63 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.235 63 G C 0.120 175.089 174.900 0.114 0.000 0.997 63 G CA 0.115 45.254 45.100 0.065 0.000 0.623 63 G HN 0.560 nan 8.290 nan 0.000 0.514 64 L N 1.983 123.312 121.223 0.177 0.000 2.335 64 L HA 0.523 4.863 4.340 -0.001 0.000 0.268 64 L C 0.333 177.257 176.870 0.091 0.000 1.037 64 L CA -0.755 54.170 54.840 0.141 0.000 0.895 64 L CB 1.107 43.273 42.059 0.177 0.000 1.266 64 L HN 0.102 nan 8.230 nan 0.000 0.439 65 I N 3.384 123.986 120.570 0.053 0.000 2.452 65 I HA 0.015 4.185 4.170 -0.001 0.000 0.287 65 I C 0.595 176.723 176.117 0.018 0.000 1.079 65 I CA -0.133 61.188 61.300 0.036 0.000 1.387 65 I CB 0.344 38.359 38.000 0.025 0.000 1.404 65 I HN 0.655 nan 8.210 nan 0.000 0.522 66 E N 4.206 124.416 120.200 0.017 0.000 2.199 66 E HA -0.236 4.114 4.350 -0.001 0.000 0.208 66 E C -0.301 176.292 176.600 -0.012 0.000 1.310 66 E CA 0.233 56.634 56.400 0.002 0.000 0.709 66 E CB -0.862 28.837 29.700 -0.002 0.000 1.127 66 E HN 0.496 nan 8.360 nan 0.000 0.354 67 I N 1.166 121.724 120.570 -0.019 0.000 2.365 67 I HA 0.030 4.199 4.170 -0.001 0.000 0.291 67 I C 0.728 176.807 176.117 -0.063 0.000 1.004 67 I CA -0.703 60.568 61.300 -0.049 0.000 1.311 67 I CB 0.572 38.526 38.000 -0.076 0.000 1.401 67 I HN 0.044 nan 8.210 nan 0.000 0.491 68 Q N 5.371 125.133 119.800 -0.064 0.000 2.315 68 Q HA 0.028 4.367 4.340 -0.001 0.000 0.289 68 Q C 0.989 176.931 176.000 -0.097 0.000 1.044 68 Q CA 0.510 56.275 55.803 -0.063 0.000 0.920 68 Q CB 1.144 29.849 28.738 -0.055 0.000 1.214 68 Q HN 0.885 nan 8.270 nan 0.000 0.392 69 A N 2.876 125.646 122.820 -0.083 0.000 1.940 69 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 69 A C 2.104 179.608 177.584 -0.133 0.000 1.176 69 A CA 2.163 54.132 52.037 -0.114 0.000 0.631 69 A CB -0.494 18.469 19.000 -0.061 0.000 0.814 69 A HN 0.822 nan 8.150 nan 0.000 0.446 70 S N -0.024 115.622 115.700 -0.090 0.000 2.399 70 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 70 S C 1.343 175.873 174.600 -0.116 0.000 1.022 70 S CA 1.394 59.545 58.200 -0.083 0.000 0.983 70 S CB -0.430 62.740 63.200 -0.050 0.000 0.803 70 S HN 0.552 nan 8.310 nan 0.000 0.480 71 D N 1.135 121.458 120.400 -0.129 0.000 2.194 71 D HA 0.034 4.673 4.640 -0.001 0.000 0.204 71 D C 1.809 177.965 176.300 -0.241 0.000 0.964 71 D CA 0.928 54.841 54.000 -0.145 0.000 0.846 71 D CB -0.305 40.428 40.800 -0.111 0.000 0.962 71 D HN 0.497 nan 8.370 nan 0.000 0.490 72 M N 0.353 119.750 119.600 -0.338 0.000 2.117 72 M HA -0.137 4.343 4.480 -0.001 0.000 0.262 72 M C 1.975 177.802 176.300 -0.788 0.000 1.065 72 M CA 1.331 56.237 55.300 -0.655 0.000 1.114 72 M CB 0.004 32.166 32.600 -0.729 0.000 1.361 72 M HN -0.115 nan 8.290 nan 0.000 0.408 73 I N 0.416 120.710 120.570 -0.461 0.000 2.208 73 I HA -0.331 3.838 4.170 -0.001 0.000 0.245 73 I C 2.265 178.239 176.117 -0.239 0.000 1.097 73 I CA 1.512 62.638 61.300 -0.290 0.000 1.363 73 I CB -0.448 37.500 38.000 -0.086 0.000 1.051 73 I HN 0.318 nan 8.210 nan 0.000 0.413 74 K N 0.035 120.326 120.400 -0.181 0.000 2.057 74 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 74 K C 2.098 178.630 176.600 -0.114 0.000 1.049 74 K CA 1.215 57.434 56.287 -0.113 0.000 0.931 74 K CB -0.297 32.153 32.500 -0.085 0.000 0.714 74 K HN 0.163 nan 8.250 nan 0.000 0.440 75 V N 0.673 120.497 119.914 -0.151 0.000 2.591 75 V HA -0.153 3.966 4.120 -0.001 0.000 0.249 75 V C 1.663 177.788 176.094 0.051 0.000 1.053 75 V CA 1.283 63.544 62.300 -0.066 0.000 1.068 75 V CB -0.367 31.413 31.823 -0.073 0.000 0.689 75 V HN 0.154 nan 8.190 nan 0.000 0.462 76 F N 0.937 120.711 119.950 -0.293 0.000 2.134 76 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 76 F C 2.476 177.969 175.800 -0.511 0.000 1.097 76 F CA 1.529 59.251 58.000 -0.464 0.000 1.264 76 F CB -1.502 36.970 39.000 -0.880 0.000 1.001 76 F HN 0.337 nan 8.300 nan 0.000 0.479 77 N N 0.950 119.455 118.700 -0.324 0.000 2.120 77 N HA -0.200 4.539 4.740 -0.001 0.000 0.188 77 N C 1.747 177.291 175.510 0.057 0.000 1.024 77 N CA 1.254 54.273 53.050 -0.052 0.000 0.852 77 N CB -0.049 38.467 38.487 0.048 0.000 1.003 77 N HN 0.288 nan 8.380 nan 0.000 0.424 78 K N -0.492 119.928 120.400 0.032 0.000 2.097 78 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 78 K C 2.066 178.732 176.600 0.110 0.000 1.049 78 K CA 1.149 57.463 56.287 0.045 0.000 0.933 78 K CB -0.280 32.220 32.500 -0.000 0.000 0.717 78 K HN 0.414 nan 8.250 nan 0.000 0.442 79 H N 0.594 119.686 119.070 0.037 0.000 2.357 79 H HA -0.065 4.490 4.556 -0.001 0.000 0.301 79 H C 2.129 177.549 175.328 0.153 0.000 1.082 79 H CA 1.462 57.558 56.048 0.080 0.000 1.342 79 H CB 0.144 29.950 29.762 0.073 0.000 1.389 79 H HN 0.251 nan 8.280 nan 0.000 0.511 80 I N -1.211 119.519 120.570 0.267 0.000 2.617 80 I HA -0.070 4.099 4.170 -0.001 0.000 0.256 80 I C 1.433 177.687 176.117 0.227 0.000 1.167 80 I CA 0.988 62.433 61.300 0.241 0.000 1.469 80 I CB -0.026 38.101 38.000 0.210 0.000 1.098 80 I HN 0.064 nan 8.210 nan 0.000 0.436 81 E N 1.962 122.260 120.200 0.164 0.000 2.347 81 E HA -0.176 4.173 4.350 -0.001 0.000 0.196 81 E C 1.915 178.547 176.600 0.053 0.000 1.008 81 E CA 0.673 57.135 56.400 0.104 0.000 0.852 81 E CB -0.249 29.497 29.700 0.076 0.000 0.783 81 E HN 0.630 nan 8.360 nan 0.000 0.505 82 K N 0.205 120.622 120.400 0.029 0.000 2.152 82 K HA -0.159 4.160 4.320 -0.001 0.000 0.206 82 K C 0.803 177.218 176.600 -0.307 0.000 1.048 82 K CA 1.070 57.262 56.287 -0.158 0.000 0.933 82 K CB -0.028 32.336 32.500 -0.226 0.000 0.721 82 K HN 0.115 nan 8.250 nan 0.000 0.447 83 Y N 1.098 121.424 120.300 0.044 0.000 2.493 83 Y HA 0.163 4.712 4.550 -0.001 0.000 0.275 83 Y C -0.354 175.567 175.900 0.036 0.000 1.183 83 Y CA 0.008 58.124 58.100 0.028 0.000 1.258 83 Y CB 0.321 38.786 38.460 0.009 0.000 1.108 83 Y HN 0.145 nan 8.280 nan 0.000 0.521 84 E N -0.941 119.326 120.200 0.112 0.000 2.476 84 E HA -0.183 4.166 4.350 -0.001 0.000 0.251 84 E C -0.682 175.983 176.600 0.108 0.000 1.130 84 E CA 0.142 56.596 56.400 0.090 0.000 0.736 84 E CB -1.692 28.051 29.700 0.072 0.000 1.298 84 E HN 0.062 nan 8.360 nan 0.000 0.400 85 V N 1.888 121.873 119.914 0.119 0.000 2.479 85 V HA 0.150 4.270 4.120 -0.001 0.000 0.281 85 V C -1.200 174.925 176.094 0.051 0.000 1.031 85 V CA -0.867 61.486 62.300 0.089 0.000 1.038 85 V CB 0.375 32.248 31.823 0.084 0.000 0.981 85 V HN 0.088 nan 8.190 nan 0.000 0.478 86 P HA 0.246 nan 4.420 nan 0.000 0.276 86 P C -0.912 176.341 177.300 -0.079 0.000 1.230 86 P CA -0.102 62.992 63.100 -0.010 0.000 0.776 86 P CB 1.397 33.099 31.700 0.003 0.000 0.888 87 V N 4.749 124.627 119.914 -0.060 0.000 2.444 87 V HA 0.273 4.392 4.120 -0.001 0.000 0.294 87 V C 0.028 176.067 176.094 -0.091 0.000 1.022 87 V CA -0.710 61.540 62.300 -0.083 0.000 0.850 87 V CB 1.595 33.404 31.823 -0.023 0.000 0.992 87 V HN 0.417 nan 8.190 nan 0.000 0.426 88 L N 6.502 127.637 121.223 -0.146 0.000 2.296 88 L HA 0.600 4.940 4.340 -0.001 0.000 0.286 88 L C -0.562 176.253 176.870 -0.091 0.000 1.023 88 L CA -0.031 54.734 54.840 -0.124 0.000 0.812 88 L CB 1.375 43.301 42.059 -0.221 0.000 1.223 88 L HN 0.552 nan 8.230 nan 0.000 0.421 89 L N 5.585 126.781 121.223 -0.046 0.000 2.282 89 L HA 0.498 4.838 4.340 -0.001 0.000 0.287 89 L C -0.631 176.228 176.870 -0.018 0.000 1.075 89 L CA -0.088 54.732 54.840 -0.034 0.000 0.839 89 L CB 0.408 42.458 42.059 -0.015 0.000 1.219 89 L HN 0.654 nan 8.230 nan 0.000 0.434 90 D N 2.459 122.844 120.400 -0.025 0.000 2.713 90 D HA 0.457 5.096 4.640 -0.001 0.000 0.306 90 D C -1.121 175.174 176.300 -0.008 0.000 1.299 90 D CA -0.432 53.568 54.000 0.001 0.000 0.823 90 D CB 1.813 42.632 40.800 0.032 0.000 1.353 90 D HN 0.140 nan 8.370 nan 0.000 0.447 91 I N 1.201 121.781 120.570 0.016 0.000 2.336 91 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 91 I C 0.026 176.178 176.117 0.059 0.000 0.991 91 I CA -0.954 60.357 61.300 0.019 0.000 1.227 91 I CB 1.802 39.818 38.000 0.027 0.000 1.366 91 I HN 0.059 nan 8.210 nan 0.000 0.466 92 V N 7.224 127.178 119.914 0.067 0.000 2.488 92 V HA 0.116 4.235 4.120 -0.001 0.000 0.277 92 V C 0.977 177.223 176.094 0.252 0.000 1.046 92 V CA -0.021 62.369 62.300 0.150 0.000 0.986 92 V CB 1.006 32.924 31.823 0.158 0.000 0.989 92 V HN 0.779 nan 8.190 nan 0.000 0.475 93 E N 3.048 123.365 120.200 0.195 0.000 2.290 93 E HA 0.161 4.510 4.350 -0.001 0.000 0.197 93 E C 0.241 176.883 176.600 0.069 0.000 0.948 93 E CA 0.192 56.686 56.400 0.157 0.000 0.895 93 E CB 0.784 30.537 29.700 0.087 0.000 0.865 93 E HN 0.449 nan 8.360 nan 0.000 0.486 94 K N 0.358 120.790 120.400 0.053 0.000 2.527 94 K HA 0.477 4.796 4.320 -0.001 0.000 0.260 94 K C -1.733 174.872 176.600 0.009 0.000 0.937 94 K CA -0.320 55.939 56.287 -0.045 0.000 0.826 94 K CB 1.860 34.346 32.500 -0.024 0.000 1.359 94 K HN -0.144 nan 8.250 nan 0.000 0.434 95 I N 2.832 123.376 120.570 -0.043 0.000 2.439 95 I HA 0.322 4.491 4.170 -0.001 0.000 0.283 95 I C -0.718 175.447 176.117 0.081 0.000 1.023 95 I CA -0.530 60.796 61.300 0.043 0.000 1.100 95 I CB 1.897 39.897 38.000 -0.001 0.000 1.238 95 I HN 0.470 nan 8.210 nan 0.000 0.445 96 E N 4.573 124.859 120.200 0.144 0.000 2.195 96 E HA 0.307 4.656 4.350 -0.001 0.000 0.271 96 E C -0.660 176.042 176.600 0.171 0.000 0.923 96 E CA -0.854 55.618 56.400 0.120 0.000 0.790 96 E CB 1.995 31.731 29.700 0.061 0.000 1.155 96 E HN 0.337 nan 8.360 nan 0.000 0.402 97 N N 3.100 121.848 118.700 0.081 0.000 2.485 97 N HA 0.277 5.016 4.740 -0.001 0.000 0.243 97 N C -1.067 174.384 175.510 -0.098 0.000 0.987 97 N CA -0.075 52.916 53.050 -0.098 0.000 0.940 97 N CB 0.728 39.152 38.487 -0.105 0.000 1.122 97 N HN 0.489 nan 8.380 nan 0.000 0.509 102 F N 0.380 120.382 119.950 0.088 0.000 2.425 102 F HA 0.572 5.099 4.527 -0.001 0.000 0.331 102 F C -0.071 175.784 175.800 0.091 0.000 1.085 102 F CA -0.712 57.334 58.000 0.077 0.000 1.028 102 F CB 2.043 41.093 39.000 0.082 0.000 1.177 102 F HN 0.237 nan 8.300 nan 0.000 0.487 103 V N 3.496 123.570 119.914 0.268 0.000 2.444 103 V HA 0.424 4.543 4.120 -0.001 0.000 0.294 103 V C -0.756 175.460 176.094 0.203 0.000 1.022 103 V CA -0.820 61.597 62.300 0.195 0.000 0.850 103 V CB 1.792 33.679 31.823 0.107 0.000 0.992 103 V HN 0.481 nan 8.190 nan 0.000 0.426 104 V N 5.854 125.903 119.914 0.225 0.000 2.347 104 V HA 0.410 4.530 4.120 -0.001 0.000 0.280 104 V C 0.076 176.299 176.094 0.215 0.000 1.021 104 V CA -0.822 61.605 62.300 0.212 0.000 0.847 104 V CB 1.428 33.385 31.823 0.223 0.000 0.990 104 V HN 0.786 nan 8.190 nan 0.000 0.444 105 K N 3.424 123.917 120.400 0.154 0.000 2.213 105 K HA 0.564 4.884 4.320 -0.001 0.000 0.270 105 K C 0.230 176.918 176.600 0.146 0.000 1.002 105 K CA -0.411 55.951 56.287 0.125 0.000 0.868 105 K CB 1.706 34.249 32.500 0.071 0.000 1.093 105 K HN 0.817 nan 8.250 nan 0.000 0.454 106 T N -1.428 113.227 114.554 0.168 0.000 2.944 106 T HA 0.227 4.577 4.350 -0.001 0.000 0.284 106 T C 1.091 175.856 174.700 0.108 0.000 1.010 106 T CA -0.891 61.304 62.100 0.158 0.000 1.025 106 T CB 1.866 70.867 68.868 0.221 0.000 1.079 106 T HN 0.581 nan 8.240 nan 0.000 0.516 107 K N 0.023 120.476 120.400 0.088 0.000 2.057 107 K HA -0.020 4.299 4.320 -0.001 0.000 0.206 107 K C 2.198 178.833 176.600 0.059 0.000 1.050 107 K CA 1.007 57.332 56.287 0.064 0.000 0.935 107 K CB 0.020 32.552 32.500 0.053 0.000 0.715 107 K HN 0.701 nan 8.250 nan 0.000 0.439 108 R N -0.494 120.048 120.500 0.070 0.000 2.435 108 R HA 0.115 4.454 4.340 -0.001 0.000 0.221 108 R C 0.418 176.766 176.300 0.081 0.000 0.885 108 R CA 0.079 56.217 56.100 0.063 0.000 1.018 108 R CB 0.587 30.918 30.300 0.052 0.000 1.259 108 R HN -0.069 nan 8.270 nan 0.000 0.597 109 K N 0.882 121.359 120.400 0.129 0.000 2.498 109 K HA 0.279 4.599 4.320 -0.001 0.000 0.207 109 K C -0.023 176.686 176.600 0.180 0.000 1.033 109 K CA 0.335 56.732 56.287 0.184 0.000 1.138 109 K CB 1.562 34.206 32.500 0.239 0.000 0.860 109 K HN 0.361 nan 8.250 nan 0.000 0.490 110 G N 1.755 110.591 108.800 0.059 0.000 2.660 110 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.247 110 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.247 110 G C -1.189 173.581 174.900 -0.217 0.000 1.328 110 G CA -0.838 44.187 45.100 -0.124 0.000 0.884 110 G HN 0.244 nan 8.290 nan 0.000 0.531 111 E N -0.636 119.339 120.200 -0.375 0.000 2.204 111 E HA 0.641 4.991 4.350 -0.001 0.000 0.276 111 E C -0.834 175.405 176.600 -0.602 0.000 0.974 111 E CA -0.306 55.932 56.400 -0.270 0.000 0.815 111 E CB 1.158 30.789 29.700 -0.116 0.000 1.119 111 E HN 0.322 nan 8.360 nan 0.000 0.393 112 F N 0.995 121.019 119.950 0.124 0.000 2.593 112 F HA 0.450 4.977 4.527 -0.001 0.000 0.320 112 F C 0.163 176.083 175.800 0.200 0.000 1.060 112 F CA -0.988 57.126 58.000 0.191 0.000 0.940 112 F CB 1.568 40.700 39.000 0.221 0.000 1.268 112 F HN 0.080 nan 8.300 nan 0.000 0.475 113 K N 1.160 121.801 120.400 0.401 0.000 2.208 113 K HA 0.936 5.255 4.320 -0.001 0.000 0.247 113 K C -1.184 175.637 176.600 0.368 0.000 0.953 113 K CA -0.995 55.471 56.287 0.298 0.000 0.837 113 K CB 2.252 34.856 32.500 0.174 0.000 1.131 113 K HN 0.716 nan 8.250 nan 0.000 0.431 114 A N 1.052 124.077 122.820 0.341 0.000 2.594 114 A HA 0.304 4.624 4.320 -0.001 0.000 0.295 114 A C -0.708 177.111 177.584 0.392 0.000 1.071 114 A CA -0.660 51.599 52.037 0.369 0.000 0.685 114 A CB 1.215 20.429 19.000 0.357 0.000 1.285 114 A HN 0.713 nan 8.150 nan 0.000 0.405 115 D N 0.498 121.110 120.400 0.354 0.000 2.289 115 D HA 0.107 4.746 4.640 -0.001 0.000 0.207 115 D C 0.782 177.439 176.300 0.595 0.000 0.966 115 D CA 1.968 56.199 54.000 0.385 0.000 0.868 115 D CB 0.324 41.291 40.800 0.278 0.000 0.943 115 D HN 0.733 nan 8.370 nan 0.000 0.514 116 S N -1.304 114.682 115.700 0.475 0.000 2.596 116 S HA 0.645 5.115 4.470 -0.001 0.000 0.270 116 S C -1.003 173.651 174.600 0.089 0.000 1.155 116 S CA -0.873 57.519 58.200 0.319 0.000 0.827 116 S CB 2.450 65.881 63.200 0.385 0.000 1.130 116 S HN -0.198 nan 8.310 nan 0.000 0.467 117 V N 1.456 121.295 119.914 -0.125 0.000 2.760 117 V HA 0.568 4.687 4.120 -0.001 0.000 0.309 117 V C -1.016 175.073 176.094 -0.007 0.000 1.077 117 V CA -0.633 61.584 62.300 -0.139 0.000 0.910 117 V CB 1.726 33.322 31.823 -0.378 0.000 1.008 117 V HN 0.928 nan 8.190 nan 0.000 0.424 118 I N 4.935 125.522 120.570 0.028 0.000 2.389 118 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 118 I C -0.695 175.417 176.117 -0.009 0.000 0.999 118 I CA -0.449 60.888 61.300 0.062 0.000 1.129 118 I CB 1.677 39.715 38.000 0.062 0.000 1.288 118 I HN 0.342 nan 8.210 nan 0.000 0.444 119 L N 6.241 127.456 121.223 -0.013 0.000 2.261 119 L HA 0.445 4.785 4.340 -0.001 0.000 0.289 119 L C 0.845 177.679 176.870 -0.060 0.000 1.059 119 L CA -0.208 54.601 54.840 -0.051 0.000 0.816 119 L CB 0.932 42.973 42.059 -0.029 0.000 1.191 119 L HN 0.782 nan 8.230 nan 0.000 0.431 120 G N 3.979 112.723 108.800 -0.094 0.000 4.804 120 G HA2 0.291 4.250 3.960 -0.001 0.000 0.310 120 G HA3 0.291 4.250 3.960 -0.001 0.000 0.310 120 G C 0.860 175.687 174.900 -0.122 0.000 1.389 120 G CA -0.264 44.783 45.100 -0.089 0.000 1.106 120 G HN 0.796 nan 8.290 nan 0.000 0.595 121 I N -2.028 118.449 120.570 -0.155 0.000 3.684 121 I HA 0.378 4.547 4.170 -0.001 0.000 0.304 121 I C 1.248 177.281 176.117 -0.140 0.000 1.278 121 I CA 0.217 61.392 61.300 -0.207 0.000 1.272 121 I CB -0.267 37.502 38.000 -0.385 0.000 1.029 121 I HN 0.309 nan 8.210 nan 0.000 0.458 122 G N 2.034 110.785 108.800 -0.082 0.000 2.598 122 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.269 122 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.269 122 G C -0.178 174.707 174.900 -0.024 0.000 1.289 122 G CA 0.700 45.776 45.100 -0.039 0.000 0.926 122 G HN 1.092 nan 8.290 nan 0.000 0.567 123 V N -3.887 116.039 119.914 0.019 0.000 3.007 123 V HA 0.865 4.984 4.120 -0.001 0.000 0.311 123 V C -0.223 175.974 176.094 0.172 0.000 1.120 123 V CA -1.215 61.132 62.300 0.078 0.000 0.980 123 V CB 2.019 33.935 31.823 0.155 0.000 1.033 123 V HN 0.908 nan 8.190 nan 0.000 0.429 124 K N 2.003 122.495 120.400 0.153 0.000 2.211 124 K HA 0.473 4.792 4.320 -0.001 0.000 0.275 124 K C -0.101 176.569 176.600 0.116 0.000 1.024 124 K CA -0.705 55.654 56.287 0.121 0.000 0.887 124 K CB 1.722 34.233 32.500 0.019 0.000 1.084 124 K HN 0.808 nan 8.250 nan 0.000 0.463 125 R N 3.042 123.543 120.500 0.001 0.000 2.538 125 R HA -0.022 4.318 4.340 -0.001 0.000 0.282 125 R C -0.413 175.666 176.300 -0.368 0.000 1.009 125 R CA 0.257 56.035 56.100 -0.536 0.000 1.063 125 R CB 0.461 30.487 30.300 -0.456 0.000 0.945 125 R HN 0.478 nan 8.270 nan 0.000 0.414 126 R N 3.925 124.179 120.500 -0.410 0.000 2.442 126 R HA 0.066 4.406 4.340 -0.001 0.000 0.291 126 R C -0.121 176.070 176.300 -0.182 0.000 1.069 126 R CA 0.040 56.020 56.100 -0.199 0.000 1.022 126 R CB 0.784 31.005 30.300 -0.131 0.000 0.976 126 R HN 0.471 nan 8.270 nan 0.000 0.443 127 K N 2.335 122.664 120.400 -0.117 0.000 2.185 127 K HA 0.058 4.377 4.320 -0.001 0.000 0.271 127 K C 0.585 177.166 176.600 -0.031 0.000 1.013 127 K CA -0.398 55.837 56.287 -0.086 0.000 0.943 127 K CB 1.161 33.620 32.500 -0.069 0.000 0.998 127 K HN 0.288 nan 8.250 nan 0.000 0.468 128 L N 1.661 122.887 121.223 0.006 0.000 2.327 128 L HA 0.261 4.601 4.340 -0.001 0.000 0.192 128 L C 0.301 177.188 176.870 0.029 0.000 1.158 128 L CA 1.650 56.510 54.840 0.033 0.000 0.813 128 L CB -0.271 41.830 42.059 0.071 0.000 1.021 128 L HN 0.934 nan 8.230 nan 0.000 0.481 129 G N 0.836 109.661 108.800 0.043 0.000 2.623 129 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.281 129 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.281 129 G C -0.382 174.538 174.900 0.033 0.000 1.087 129 G CA 0.154 45.274 45.100 0.034 0.000 1.244 129 G HN 0.940 nan 8.290 nan 0.000 0.544 130 V N -0.865 119.075 119.914 0.043 0.000 2.864 130 V HA 0.946 5.066 4.120 -0.001 0.000 0.314 130 V C -2.014 174.106 176.094 0.043 0.000 1.073 130 V CA -3.112 59.210 62.300 0.037 0.000 0.956 130 V CB 2.054 33.898 31.823 0.034 0.000 1.023 130 V HN 0.227 nan 8.190 nan 0.000 0.435 131 P HA 0.343 nan 4.420 nan 0.000 0.262 131 P C 0.982 178.329 177.300 0.079 0.000 1.182 131 P CA 1.856 64.984 63.100 0.048 0.000 0.761 131 P CB 0.704 32.427 31.700 0.038 0.000 0.795 132 G N 2.461 111.322 108.800 0.102 0.000 2.234 132 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.235 132 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.235 132 G C 1.156 176.183 174.900 0.211 0.000 0.997 132 G CA 0.369 45.593 45.100 0.207 0.000 0.623 132 G HN 0.547 nan 8.290 nan 0.000 0.514 133 E N 0.166 120.439 120.200 0.123 0.000 2.077 133 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 133 E C 2.317 178.975 176.600 0.096 0.000 0.989 133 E CA 1.554 58.022 56.400 0.113 0.000 0.800 133 E CB -0.115 29.647 29.700 0.103 0.000 0.746 133 E HN 0.698 nan 8.360 nan 0.000 0.452 134 Q N -0.022 119.808 119.800 0.051 0.000 2.096 134 Q HA -0.161 4.178 4.340 -0.001 0.000 0.197 134 Q C 2.106 178.073 176.000 -0.054 0.000 0.964 134 Q CA 1.213 57.024 55.803 0.014 0.000 0.838 134 Q CB 0.012 28.748 28.738 -0.004 0.000 0.906 134 Q HN 0.323 nan 8.270 nan 0.000 0.444 135 E N -0.020 120.107 120.200 -0.122 0.000 2.118 135 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 135 E C 0.456 176.705 176.600 -0.585 0.000 0.992 135 E CA 0.956 57.138 56.400 -0.364 0.000 0.804 135 E CB 0.093 29.511 29.700 -0.469 0.000 0.741 135 E HN 0.251 nan 8.360 nan 0.000 0.458 136 F N 0.545 120.490 119.950 -0.008 0.000 2.668 136 F HA 0.384 4.910 4.527 -0.001 0.000 0.297 136 F C 0.422 176.207 175.800 -0.025 0.000 1.124 136 F CA -0.204 57.785 58.000 -0.019 0.000 1.353 136 F CB 0.255 39.236 39.000 -0.032 0.000 0.992 136 F HN -0.038 nan 8.300 nan 0.000 0.524 137 A N 0.183 123.040 122.820 0.062 0.000 2.546 137 A HA 0.401 4.721 4.320 -0.001 0.000 0.243 137 A C 1.627 179.243 177.584 0.054 0.000 1.063 137 A CA 0.689 52.766 52.037 0.068 0.000 0.757 137 A CB -0.614 18.425 19.000 0.066 0.000 0.991 137 A HN 0.983 nan 8.150 nan 0.000 0.503 138 G N 2.221 111.052 108.800 0.051 0.000 2.166 138 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.260 138 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.260 138 G C 0.550 175.485 174.900 0.057 0.000 0.986 138 G CA 0.978 46.105 45.100 0.045 0.000 0.683 138 G HN 0.958 nan 8.290 nan 0.000 0.527 139 R N -0.979 119.578 120.500 0.094 0.000 2.690 139 R HA 0.490 4.829 4.340 -0.001 0.000 0.419 139 R C 1.455 177.843 176.300 0.147 0.000 1.090 139 R CA 0.471 56.660 56.100 0.147 0.000 1.064 139 R CB 0.719 31.163 30.300 0.240 0.000 1.391 139 R HN 1.007 nan 8.270 nan 0.000 0.586 140 G N 0.487 109.336 108.800 0.081 0.000 2.485 140 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.181 140 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.181 140 G C 0.008 174.814 174.900 -0.157 0.000 0.999 140 G CA -0.746 44.380 45.100 0.043 0.000 0.721 140 G HN 0.133 nan 8.290 nan 0.000 0.486 141 I N 2.053 122.521 120.570 -0.170 0.000 2.359 141 I HA 0.632 4.801 4.170 -0.001 0.000 0.294 141 I C 0.166 175.995 176.117 -0.481 0.000 0.987 141 I CA -0.683 60.395 61.300 -0.370 0.000 1.225 141 I CB 1.870 39.709 38.000 -0.268 0.000 1.366 141 I HN 0.124 nan 8.210 nan 0.000 0.466 142 S N 4.312 119.562 115.700 -0.750 0.000 2.548 142 S HA 0.497 4.967 4.470 -0.001 0.000 0.286 142 S C -0.501 173.750 174.600 -0.582 0.000 1.098 142 S CA -0.420 57.429 58.200 -0.584 0.000 0.930 142 S CB 0.947 63.769 63.200 -0.630 0.000 1.070 142 S HN 0.458 nan 8.310 nan 0.000 0.480 143 Y N 1.512 121.815 120.300 0.006 0.000 2.555 143 Y HA 0.431 4.980 4.550 -0.001 0.000 0.259 143 Y C 0.622 176.625 175.900 0.172 0.000 1.179 143 Y CA -0.526 57.624 58.100 0.082 0.000 1.230 143 Y CB 0.752 39.261 38.460 0.081 0.000 1.146 143 Y HN 0.600 nan 8.280 nan 0.000 0.526 144 C N -0.159 119.302 119.300 0.268 0.000 3.027 144 C HA 0.364 4.823 4.460 -0.001 0.000 0.350 144 C C 1.321 176.469 174.990 0.262 0.000 1.042 144 C CA -0.367 58.802 59.018 0.251 0.000 1.350 144 C CB -0.614 27.242 27.740 0.193 0.000 1.809 144 C HN 0.458 nan 8.230 nan 0.000 0.513 145 S N 1.998 117.833 115.700 0.226 0.000 2.368 145 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 145 S C 1.996 176.580 174.600 -0.027 0.000 1.030 145 S CA 1.971 60.183 58.200 0.019 0.000 0.999 145 S CB -0.141 62.951 63.200 -0.181 0.000 0.844 145 S HN 1.179 nan 8.310 nan 0.000 0.459 146 V N 0.327 120.248 119.914 0.012 0.000 2.626 146 V HA 0.008 4.127 4.120 -0.001 0.000 0.252 146 V C 2.189 178.293 176.094 0.017 0.000 1.067 146 V CA 1.383 63.687 62.300 0.007 0.000 1.081 146 V CB -1.367 30.474 31.823 0.029 0.000 0.686 146 V HN 0.407 nan 8.190 nan 0.000 0.468 147 A N 0.536 123.387 122.820 0.051 0.000 1.874 147 A HA -0.086 4.234 4.320 -0.001 0.000 0.214 147 A C 1.884 179.506 177.584 0.064 0.000 1.189 147 A CA 1.659 53.729 52.037 0.055 0.000 0.615 147 A CB -0.550 18.495 19.000 0.075 0.000 0.830 147 A HN 0.556 nan 8.150 nan 0.000 0.443 148 D N -0.426 120.062 120.400 0.147 0.000 2.360 148 D HA 0.292 4.932 4.640 -0.001 0.000 0.210 148 D C 1.895 178.342 176.300 0.244 0.000 1.047 148 D CA 0.791 54.937 54.000 0.244 0.000 0.854 148 D CB 0.031 41.081 40.800 0.416 0.000 0.936 148 D HN 0.371 nan 8.370 nan 0.000 0.514 149 A N 1.990 124.802 122.820 -0.013 0.000 1.917 149 A HA -0.146 4.173 4.320 -0.001 0.000 0.219 149 A C -0.279 176.985 177.584 -0.534 0.000 1.182 149 A CA 1.287 53.182 52.037 -0.237 0.000 0.633 149 A CB -1.406 17.398 19.000 -0.327 0.000 0.819 149 A HN 0.163 nan 8.150 nan 0.000 0.448 150 P HA -0.068 nan 4.420 nan 0.000 0.225 150 P C 0.877 178.028 177.300 -0.248 0.000 1.148 150 P CA 0.717 63.341 63.100 -0.793 0.000 0.779 150 P CB -0.063 31.388 31.700 -0.415 0.000 0.780 151 L N -3.335 117.824 121.223 -0.107 0.000 2.591 151 L HA 0.130 4.469 4.340 -0.001 0.000 0.228 151 L C 0.600 177.214 176.870 -0.428 0.000 1.133 151 L CA 0.386 55.115 54.840 -0.185 0.000 0.880 151 L CB -0.310 41.645 42.059 -0.173 0.000 1.033 151 L HN -0.071 nan 8.230 nan 0.000 0.450 152 F N 0.016 119.969 119.950 0.005 0.000 2.850 152 F HA 0.257 4.783 4.527 -0.001 0.000 0.329 152 F C 0.689 176.539 175.800 0.084 0.000 1.182 152 F CA -0.796 57.247 58.000 0.072 0.000 1.270 152 F CB 0.164 39.258 39.000 0.156 0.000 0.979 152 F HN -0.199 nan 8.300 nan 0.000 0.506 153 K N 1.430 121.927 120.400 0.161 0.000 2.484 153 K HA -0.010 4.309 4.320 -0.001 0.000 0.280 153 K C 0.501 177.178 176.600 0.127 0.000 1.013 153 K CA 0.246 56.650 56.287 0.195 0.000 1.029 153 K CB 0.046 32.647 32.500 0.169 0.000 0.902 153 K HN 0.203 nan 8.250 nan 0.000 0.481 154 N N 2.129 120.902 118.700 0.122 0.000 2.721 154 N HA -0.198 4.541 4.740 -0.001 0.000 0.249 154 N C -0.925 174.642 175.510 0.095 0.000 1.072 154 N CA 1.098 54.198 53.050 0.084 0.000 0.710 154 N CB -0.541 37.978 38.487 0.054 0.000 0.993 154 N HN 0.488 nan 8.380 nan 0.000 0.547 155 R N -0.438 120.150 120.500 0.146 0.000 2.832 155 R HA 0.584 4.924 4.340 -0.001 0.000 0.271 155 R C 0.030 176.435 176.300 0.175 0.000 0.996 155 R CA -0.854 55.351 56.100 0.176 0.000 0.977 155 R CB 1.268 31.741 30.300 0.288 0.000 1.168 155 R HN -0.113 nan 8.270 nan 0.000 0.482 156 V N 2.543 122.555 119.914 0.164 0.000 2.465 156 V HA 0.373 4.492 4.120 -0.001 0.000 0.279 156 V C 0.338 176.547 176.094 0.191 0.000 1.045 156 V CA -0.456 61.941 62.300 0.161 0.000 0.938 156 V CB 1.343 33.271 31.823 0.175 0.000 0.986 156 V HN 0.602 nan 8.190 nan 0.000 0.467 157 V N 2.226 122.248 119.914 0.180 0.000 3.130 157 V HA 1.058 5.177 4.120 -0.001 0.000 0.310 157 V C -0.322 175.902 176.094 0.218 0.000 1.158 157 V CA -0.902 61.503 62.300 0.175 0.000 1.029 157 V CB 2.009 33.914 31.823 0.138 0.000 1.057 157 V HN 1.053 nan 8.190 nan 0.000 0.436 158 A N 1.580 124.520 122.820 0.200 0.000 2.365 158 A HA 0.911 5.231 4.320 -0.001 0.000 0.318 158 A C -0.889 176.812 177.584 0.194 0.000 1.091 158 A CA -0.730 51.429 52.037 0.203 0.000 0.763 158 A CB 1.862 20.940 19.000 0.130 0.000 1.248 158 A HN 1.417 nan 8.150 nan 0.000 0.442 159 V N 3.287 123.296 119.914 0.160 0.000 2.448 159 V HA 0.407 4.527 4.120 -0.001 0.000 0.295 159 V C -0.467 175.705 176.094 0.131 0.000 1.025 159 V CA -0.210 62.171 62.300 0.135 0.000 0.859 159 V CB 1.472 33.327 31.823 0.054 0.000 0.988 159 V HN 0.740 nan 8.190 nan 0.000 0.431 160 I N 4.357 124.998 120.570 0.119 0.000 2.339 160 I HA 0.843 5.012 4.170 -0.001 0.000 0.290 160 I C 0.629 176.821 176.117 0.125 0.000 0.994 160 I CA 0.024 61.398 61.300 0.125 0.000 1.191 160 I CB 1.498 39.556 38.000 0.096 0.000 1.343 160 I HN 0.855 nan 8.210 nan 0.000 0.458 161 G N 3.437 112.333 108.800 0.160 0.000 2.347 161 G HA2 0.327 4.287 3.960 -0.001 0.000 0.321 161 G HA3 0.327 4.287 3.960 -0.001 0.000 0.321 161 G C -0.254 174.607 174.900 -0.065 0.000 1.412 161 G CA -0.182 44.981 45.100 0.105 0.000 0.990 161 G HN 0.781 nan 8.290 nan 0.000 0.637 162 G N -1.122 107.465 108.800 -0.355 0.000 4.000 162 G HA2 0.658 4.618 3.960 -0.001 0.000 0.260 162 G HA3 0.658 4.618 3.960 -0.001 0.000 0.260 162 G C 0.599 175.361 174.900 -0.230 0.000 1.047 162 G CA 1.222 45.951 45.100 -0.618 0.000 0.860 162 G HN 1.444 nan 8.290 nan 0.000 0.464 163 G N 0.010 108.745 108.800 -0.108 0.000 2.671 163 G HA2 0.421 4.380 3.960 -0.001 0.000 0.275 163 G HA3 0.421 4.380 3.960 -0.001 0.000 0.275 163 G C 0.360 175.268 174.900 0.013 0.000 1.368 163 G CA -0.075 45.023 45.100 -0.002 0.000 1.044 163 G HN -0.102 nan 8.290 nan 0.000 0.543 164 D N -0.244 120.212 120.400 0.093 0.000 2.133 164 D HA -0.119 4.520 4.640 -0.001 0.000 0.195 164 D C 2.769 179.071 176.300 0.003 0.000 0.997 164 D CA 1.669 55.752 54.000 0.140 0.000 0.840 164 D CB -0.202 40.751 40.800 0.255 0.000 0.947 164 D HN 0.219 nan 8.370 nan 0.000 0.452 165 S N 0.373 116.101 115.700 0.046 0.000 2.359 165 S HA -0.192 4.278 4.470 -0.001 0.000 0.224 165 S C 2.109 176.701 174.600 -0.012 0.000 1.035 165 S CA 1.389 59.618 58.200 0.048 0.000 1.018 165 S CB -0.348 62.941 63.200 0.149 0.000 0.876 165 S HN 0.412 nan 8.310 nan 0.000 0.448 166 A N 1.364 124.167 122.820 -0.028 0.000 1.930 166 A HA 0.047 4.367 4.320 -0.001 0.000 0.217 166 A C 2.060 179.550 177.584 -0.157 0.000 1.175 166 A CA 0.946 52.942 52.037 -0.069 0.000 0.627 166 A CB -0.530 18.427 19.000 -0.071 0.000 0.815 166 A HN 0.370 nan 8.150 nan 0.000 0.443 167 L N -0.169 120.926 121.223 -0.213 0.000 2.056 167 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 167 L C 2.401 179.109 176.870 -0.269 0.000 1.078 167 L CA 1.849 56.526 54.840 -0.272 0.000 0.749 167 L CB -1.516 40.396 42.059 -0.244 0.000 0.901 167 L HN 0.536 nan 8.230 nan 0.000 0.433 168 E N -0.350 119.648 120.200 -0.336 0.000 2.110 168 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 168 E C 2.127 178.605 176.600 -0.203 0.000 0.988 168 E CA 1.036 57.224 56.400 -0.355 0.000 0.804 168 E CB -0.205 29.279 29.700 -0.359 0.000 0.745 168 E HN 0.547 nan 8.360 nan 0.000 0.458 169 G N 1.256 109.962 108.800 -0.158 0.000 2.421 169 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.216 169 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.216 169 G C 1.701 176.490 174.900 -0.186 0.000 1.171 169 G CA 0.843 45.852 45.100 -0.152 0.000 0.775 169 G HN 0.345 nan 8.290 nan 0.000 0.543 170 A N 0.795 123.519 122.820 -0.161 0.000 1.933 170 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 170 A C 2.154 179.669 177.584 -0.115 0.000 1.175 170 A CA 2.237 54.194 52.037 -0.133 0.000 0.628 170 A CB -0.376 18.566 19.000 -0.098 0.000 0.814 170 A HN 0.437 nan 8.150 nan 0.000 0.444 171 E N 0.319 120.445 120.200 -0.123 0.000 2.031 171 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 171 E C 1.765 178.320 176.600 -0.076 0.000 0.994 171 E CA 1.598 57.939 56.400 -0.098 0.000 0.800 171 E CB -0.421 29.205 29.700 -0.124 0.000 0.752 171 E HN 0.578 nan 8.360 nan 0.000 0.447 172 I N -0.257 120.269 120.570 -0.073 0.000 2.315 172 I HA -0.193 3.977 4.170 -0.001 0.000 0.248 172 I C 1.982 178.132 176.117 0.055 0.000 1.117 172 I CA 0.903 62.206 61.300 0.005 0.000 1.404 172 I CB 0.032 38.045 38.000 0.022 0.000 1.071 172 I HN 0.195 nan 8.210 nan 0.000 0.419 173 L N 0.525 121.703 121.223 -0.074 0.000 2.141 173 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 173 L C 2.781 179.637 176.870 -0.023 0.000 1.094 173 L CA 1.446 56.230 54.840 -0.093 0.000 0.763 173 L CB -0.643 41.225 42.059 -0.318 0.000 0.908 173 L HN 0.398 nan 8.230 nan 0.000 0.437 174 S N -1.427 114.242 115.700 -0.052 0.000 2.399 174 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 174 S C 2.068 176.639 174.600 -0.048 0.000 1.022 174 S CA 1.486 59.654 58.200 -0.053 0.000 0.983 174 S CB -0.338 62.822 63.200 -0.067 0.000 0.803 174 S HN 0.352 nan 8.310 nan 0.000 0.480 175 S N 0.462 116.129 115.700 -0.054 0.000 2.371 175 S HA 0.088 4.557 4.470 -0.001 0.000 0.224 175 S C 1.501 175.988 174.600 -0.188 0.000 1.029 175 S CA 1.154 59.268 58.200 -0.142 0.000 0.978 175 S CB -0.474 62.599 63.200 -0.212 0.000 0.833 175 S HN 0.706 nan 8.310 nan 0.000 0.466 176 Y N 1.650 121.930 120.300 -0.033 0.000 2.301 176 Y HA 0.239 4.788 4.550 -0.001 0.000 0.295 176 Y C 1.602 177.509 175.900 0.012 0.000 1.119 176 Y CA 0.203 58.300 58.100 -0.004 0.000 1.162 176 Y CB -0.170 38.299 38.460 0.015 0.000 1.046 176 Y HN 0.083 nan 8.280 nan 0.000 0.538 177 S N -0.550 115.251 115.700 0.169 0.000 2.669 177 S HA 0.080 4.549 4.470 -0.001 0.000 0.270 177 S C 1.282 175.916 174.600 0.057 0.000 1.225 177 S CA -0.135 58.139 58.200 0.124 0.000 0.991 177 S CB 1.351 64.609 63.200 0.097 0.000 0.987 177 S HN 0.197 nan 8.310 nan 0.000 0.552 178 T N 1.349 115.939 114.554 0.061 0.000 2.674 178 T HA -0.020 4.329 4.350 -0.001 0.000 0.265 178 T C 0.678 175.369 174.700 -0.015 0.000 1.039 178 T CA 1.276 63.392 62.100 0.027 0.000 1.150 178 T CB -0.137 68.758 68.868 0.045 0.000 0.864 178 T HN 0.536 nan 8.240 nan 0.000 0.427 179 K N 0.060 120.444 120.400 -0.026 0.000 2.562 179 K HA 0.499 4.818 4.320 -0.001 0.000 0.267 179 K C -2.283 174.242 176.600 -0.124 0.000 0.938 179 K CA -0.559 55.657 56.287 -0.118 0.000 0.840 179 K CB 2.142 34.532 32.500 -0.183 0.000 1.390 179 K HN -0.124 nan 8.250 nan 0.000 0.428 180 V N 3.620 123.422 119.914 -0.186 0.000 2.448 180 V HA 0.398 4.518 4.120 -0.001 0.000 0.295 180 V C -1.328 174.652 176.094 -0.189 0.000 1.025 180 V CA -0.719 61.512 62.300 -0.114 0.000 0.859 180 V CB 1.188 32.966 31.823 -0.075 0.000 0.988 180 V HN 0.623 nan 8.190 nan 0.000 0.431 181 Y N 4.807 125.142 120.300 0.059 0.000 2.404 181 Y HA 0.529 5.078 4.550 -0.001 0.000 0.344 181 Y C -0.057 175.914 175.900 0.119 0.000 0.970 181 Y CA -0.594 57.561 58.100 0.092 0.000 1.180 181 Y CB 1.534 40.038 38.460 0.074 0.000 1.138 181 Y HN 0.513 nan 8.280 nan 0.000 0.510 182 L N 6.386 127.788 121.223 0.298 0.000 2.264 182 L HA 0.527 4.866 4.340 -0.001 0.000 0.287 182 L C -0.960 176.116 176.870 0.343 0.000 1.039 182 L CA -0.423 54.580 54.840 0.273 0.000 0.829 182 L CB -0.175 42.039 42.059 0.258 0.000 1.211 182 L HN 0.464 nan 8.230 nan 0.000 0.427 183 I N 5.108 125.842 120.570 0.273 0.000 2.336 183 I HA 0.368 4.537 4.170 -0.001 0.000 0.292 183 I C -0.752 175.539 176.117 0.290 0.000 0.991 183 I CA -0.532 60.915 61.300 0.244 0.000 1.227 183 I CB 1.126 39.225 38.000 0.164 0.000 1.366 183 I HN 0.626 nan 8.210 nan 0.000 0.466 184 H N 5.157 124.293 119.070 0.111 0.000 2.974 184 H HA 0.376 4.932 4.556 -0.001 0.000 0.366 184 H C 0.290 175.610 175.328 -0.014 0.000 1.155 184 H CA -1.201 54.886 56.048 0.065 0.000 1.186 184 H CB 1.575 31.401 29.762 0.108 0.000 1.799 184 H HN 0.566 nan 8.280 nan 0.000 0.541 185 R N 2.194 122.427 120.500 -0.444 0.000 2.236 185 R HA 0.175 4.514 4.340 -0.001 0.000 0.208 185 R C -0.074 175.971 176.300 -0.425 0.000 1.036 185 R CA 0.203 56.090 56.100 -0.354 0.000 1.001 185 R CB 0.211 30.377 30.300 -0.222 0.000 0.896 185 R HN 0.158 nan 8.270 nan 0.000 0.464 186 R N 1.023 121.084 120.500 -0.732 0.000 2.608 186 R HA 0.082 4.421 4.340 -0.001 0.000 0.255 186 R C 0.231 176.369 176.300 -0.270 0.000 1.086 186 R CA -0.691 55.173 56.100 -0.393 0.000 1.125 186 R CB 0.323 30.451 30.300 -0.286 0.000 1.193 186 R HN 0.006 nan 8.270 nan 0.000 0.553 187 D N -0.410 119.888 120.400 -0.171 0.000 2.277 187 D HA -0.061 4.578 4.640 -0.001 0.000 0.208 187 D C -0.164 176.025 176.300 -0.185 0.000 0.962 187 D CA 0.928 54.842 54.000 -0.145 0.000 0.865 187 D CB 0.506 41.255 40.800 -0.086 0.000 0.939 187 D HN 0.601 nan 8.370 nan 0.000 0.510 188 T N -3.757 110.687 114.554 -0.184 0.000 2.865 188 T HA 0.499 4.848 4.350 -0.001 0.000 0.294 188 T C -0.356 174.217 174.700 -0.213 0.000 1.119 188 T CA -0.973 60.993 62.100 -0.224 0.000 1.007 188 T CB 0.882 69.711 68.868 -0.066 0.000 1.225 188 T HN -0.179 nan 8.240 nan 0.000 0.515 189 F N 1.452 121.393 119.950 -0.014 0.000 2.371 189 F HA 0.473 4.999 4.527 -0.001 0.000 0.329 189 F C 1.826 177.609 175.800 -0.029 0.000 1.107 189 F CA -1.074 56.880 58.000 -0.076 0.000 1.137 189 F CB 1.312 40.190 39.000 -0.205 0.000 1.214 189 F HN 0.809 nan 8.300 nan 0.000 0.536 190 K N 0.670 121.166 120.400 0.160 0.000 2.374 190 K HA 0.553 4.873 4.320 -0.001 0.000 0.196 190 K C 0.458 177.110 176.600 0.087 0.000 1.023 190 K CA 0.024 56.377 56.287 0.109 0.000 1.103 190 K CB 0.191 32.755 32.500 0.106 0.000 0.848 190 K HN 0.500 nan 8.250 nan 0.000 0.528 191 A N 1.988 124.863 122.820 0.091 0.000 2.429 191 A HA 0.035 4.355 4.320 -0.001 0.000 0.242 191 A C -0.177 177.440 177.584 0.055 0.000 1.088 191 A CA -0.264 51.824 52.037 0.085 0.000 0.784 191 A CB 0.068 19.111 19.000 0.073 0.000 1.038 191 A HN 0.414 nan 8.150 nan 0.000 0.501 192 Q N 0.705 120.505 119.800 -0.000 0.000 2.349 192 Q HA 0.037 4.377 4.340 -0.001 0.000 0.287 192 Q C -1.534 174.412 176.000 -0.090 0.000 1.044 192 Q CA -1.046 54.682 55.803 -0.124 0.000 0.918 192 Q CB -0.008 28.500 28.738 -0.382 0.000 1.242 192 Q HN 0.487 nan 8.270 nan 0.000 0.405 193 P HA -0.210 nan 4.420 nan 0.000 0.216 193 P C 1.100 178.391 177.300 -0.016 0.000 1.153 193 P CA 0.993 64.084 63.100 -0.015 0.000 0.858 193 P CB 0.080 31.772 31.700 -0.013 0.000 0.789 194 I N -2.010 118.508 120.570 -0.088 0.000 2.361 194 I HA -0.238 3.932 4.170 -0.001 0.000 0.251 194 I C 1.853 178.010 176.117 0.066 0.000 1.133 194 I CA 1.548 62.821 61.300 -0.046 0.000 1.413 194 I CB -0.796 37.141 38.000 -0.106 0.000 1.073 194 I HN -0.128 nan 8.210 nan 0.000 0.424 195 Y N -0.142 120.148 120.300 -0.017 0.000 2.200 195 Y HA -0.098 4.451 4.550 -0.001 0.000 0.290 195 Y C 2.654 178.531 175.900 -0.039 0.000 1.137 195 Y CA 1.189 59.266 58.100 -0.038 0.000 1.163 195 Y CB -1.363 37.060 38.460 -0.061 0.000 0.988 195 Y HN 0.010 nan 8.280 nan 0.000 0.518 196 V N 0.036 120.029 119.914 0.131 0.000 2.295 196 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 196 V C 2.276 178.477 176.094 0.179 0.000 1.049 196 V CA 1.901 64.260 62.300 0.099 0.000 1.024 196 V CB -0.441 31.451 31.823 0.115 0.000 0.648 196 V HN 0.262 nan 8.190 nan 0.000 0.447 197 E N 0.173 120.454 120.200 0.134 0.000 2.110 197 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 197 E C 2.330 178.987 176.600 0.094 0.000 0.988 197 E CA 1.766 58.234 56.400 0.115 0.000 0.804 197 E CB -0.668 29.076 29.700 0.073 0.000 0.745 197 E HN 0.588 nan 8.360 nan 0.000 0.458 198 T N 1.104 115.714 114.554 0.092 0.000 2.737 198 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 198 T C 2.121 176.849 174.700 0.047 0.000 1.038 198 T CA 1.200 63.338 62.100 0.064 0.000 1.144 198 T CB -0.163 68.752 68.868 0.079 0.000 0.866 198 T HN -0.021 nan 8.240 nan 0.000 0.434 199 V N 1.450 121.409 119.914 0.076 0.000 2.548 199 V HA -0.070 4.049 4.120 -0.001 0.000 0.249 199 V C 2.431 178.553 176.094 0.046 0.000 1.055 199 V CA 1.269 63.609 62.300 0.067 0.000 1.065 199 V CB -0.490 31.391 31.823 0.096 0.000 0.681 199 V HN 0.422 nan 8.190 nan 0.000 0.462 200 K N 0.487 120.955 120.400 0.113 0.000 2.209 200 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 200 K C 1.917 178.449 176.600 -0.115 0.000 1.048 200 K CA 1.341 57.594 56.287 -0.056 0.000 0.940 200 K CB -0.034 32.544 32.500 0.131 0.000 0.729 200 K HN 0.377 nan 8.250 nan 0.000 0.451 201 K N 0.404 120.777 120.400 -0.045 0.000 2.487 201 K HA 0.034 4.354 4.320 -0.001 0.000 0.192 201 K C -0.266 176.293 176.600 -0.069 0.000 1.027 201 K CA 0.261 56.518 56.287 -0.051 0.000 1.054 201 K CB 0.399 32.886 32.500 -0.021 0.000 0.824 201 K HN -0.079 nan 8.250 nan 0.000 0.510 202 K N 1.702 122.051 120.400 -0.086 0.000 2.312 202 K HA 0.072 4.392 4.320 -0.001 0.000 0.287 202 K C -1.854 174.676 176.600 -0.117 0.000 1.062 202 K CA -1.703 54.530 56.287 -0.090 0.000 0.934 202 K CB 0.968 33.417 32.500 -0.084 0.000 1.027 202 K HN -0.070 nan 8.250 nan 0.000 0.478 203 P HA -0.114 nan 4.420 nan 0.000 0.226 203 P C 0.268 177.500 177.300 -0.114 0.000 1.153 203 P CA 0.995 64.034 63.100 -0.101 0.000 0.777 203 P CB 0.304 31.959 31.700 -0.074 0.000 0.794 204 N N -0.201 118.431 118.700 -0.114 0.000 2.279 204 N HA 0.079 4.818 4.740 -0.001 0.000 0.226 204 N C -0.594 174.818 175.510 -0.163 0.000 1.126 204 N CA -0.367 52.606 53.050 -0.129 0.000 0.846 204 N CB -0.024 38.405 38.487 -0.097 0.000 1.050 204 N HN -0.080 nan 8.380 nan 0.000 0.502 205 V N 0.646 120.457 119.914 -0.172 0.000 2.448 205 V HA 0.319 4.438 4.120 -0.001 0.000 0.295 205 V C -0.345 175.620 176.094 -0.215 0.000 1.025 205 V CA -0.889 61.311 62.300 -0.167 0.000 0.859 205 V CB 1.907 33.667 31.823 -0.104 0.000 0.988 205 V HN 0.254 nan 8.190 nan 0.000 0.431 206 E N 4.104 124.203 120.200 -0.169 0.000 2.158 206 E HA 0.474 4.824 4.350 -0.001 0.000 0.271 206 E C -1.387 175.345 176.600 0.220 0.000 0.911 206 E CA -0.683 55.672 56.400 -0.075 0.000 0.767 206 E CB 0.966 30.605 29.700 -0.102 0.000 1.120 206 E HN 0.438 nan 8.360 nan 0.000 0.405 207 F N 3.491 123.524 119.950 0.139 0.000 2.438 207 F HA 0.201 4.728 4.527 -0.001 0.000 0.356 207 F C 0.244 176.162 175.800 0.197 0.000 1.099 207 F CA -0.988 57.161 58.000 0.248 0.000 1.185 207 F CB 1.394 40.566 39.000 0.286 0.000 1.115 207 F HN 0.205 nan 8.300 nan 0.000 0.526 208 V N 6.337 126.489 119.914 0.396 0.000 2.260 208 V HA 0.253 4.372 4.120 -0.001 0.000 0.263 208 V C 0.242 176.424 176.094 0.147 0.000 1.036 208 V CA -0.471 61.973 62.300 0.241 0.000 0.874 208 V CB 0.147 32.110 31.823 0.233 0.000 1.116 208 V HN 0.543 nan 8.190 nan 0.000 0.454 209 L N 2.109 123.371 121.223 0.066 0.000 2.468 209 L HA 0.467 4.806 4.340 -0.001 0.000 0.254 209 L C 1.190 178.023 176.870 -0.062 0.000 1.171 209 L CA -0.354 54.439 54.840 -0.078 0.000 0.809 209 L CB 0.261 42.200 42.059 -0.200 0.000 1.155 209 L HN 0.572 nan 8.230 nan 0.000 0.473 210 N N -0.075 118.551 118.700 -0.124 0.000 2.708 210 N HA -0.170 4.569 4.740 -0.001 0.000 0.249 210 N C -0.883 174.586 175.510 -0.068 0.000 1.097 210 N CA 0.882 53.869 53.050 -0.104 0.000 0.710 210 N CB -0.903 37.542 38.487 -0.070 0.000 1.032 210 N HN 0.559 nan 8.380 nan 0.000 0.551 211 S N -1.007 114.659 115.700 -0.057 0.000 2.595 211 S HA 0.810 5.280 4.470 -0.001 0.000 0.281 211 S C 0.018 174.610 174.600 -0.013 0.000 1.117 211 S CA -0.613 57.575 58.200 -0.020 0.000 0.873 211 S CB 3.234 66.443 63.200 0.015 0.000 1.108 211 S HN 0.241 nan 8.310 nan 0.000 0.477 212 V N -1.272 118.640 119.914 -0.004 0.000 3.040 212 V HA 0.809 4.929 4.120 -0.001 0.000 0.312 212 V C -0.820 175.279 176.094 0.009 0.000 1.115 212 V CA -0.881 61.422 62.300 0.005 0.000 0.998 212 V CB 1.565 33.385 31.823 -0.005 0.000 1.042 212 V HN 0.566 nan 8.190 nan 0.000 0.433 213 V N 3.312 123.235 119.914 0.016 0.000 2.385 213 V HA 0.327 4.446 4.120 -0.001 0.000 0.269 213 V C 1.182 177.280 176.094 0.005 0.000 1.043 213 V CA -0.125 62.179 62.300 0.007 0.000 0.906 213 V CB 0.789 32.619 31.823 0.011 0.000 0.995 213 V HN 0.995 nan 8.190 nan 0.000 0.467 214 K N 3.133 123.532 120.400 -0.001 0.000 2.186 214 K HA 0.110 4.429 4.320 -0.001 0.000 0.202 214 K C 0.606 177.211 176.600 0.007 0.000 1.052 214 K CA 0.725 57.013 56.287 0.002 0.000 0.965 214 K CB 0.529 33.027 32.500 -0.003 0.000 0.746 214 K HN 0.778 nan 8.250 nan 0.000 0.457 215 E N 0.192 120.394 120.200 0.003 0.000 2.388 215 E HA 0.228 4.577 4.350 -0.001 0.000 0.282 215 E C -1.671 174.929 176.600 -0.001 0.000 1.026 215 E CA -0.432 55.977 56.400 0.014 0.000 0.820 215 E CB 1.392 31.102 29.700 0.017 0.000 1.226 215 E HN -0.052 nan 8.360 nan 0.000 0.432 216 I N 3.892 124.475 120.570 0.021 0.000 2.339 216 I HA 0.387 4.557 4.170 -0.001 0.000 0.290 216 I C -0.220 175.878 176.117 -0.032 0.000 0.994 216 I CA -0.571 60.711 61.300 -0.029 0.000 1.191 216 I CB 1.261 39.262 38.000 0.001 0.000 1.343 216 I HN 0.289 nan 8.210 nan 0.000 0.458 217 K N 4.473 124.770 120.400 -0.170 0.000 2.281 217 K HA 0.922 5.241 4.320 -0.001 0.000 0.242 217 K C -0.192 176.115 176.600 -0.488 0.000 0.971 217 K CA -0.929 55.259 56.287 -0.166 0.000 0.834 217 K CB 2.810 35.273 32.500 -0.062 0.000 1.181 217 K HN 0.778 nan 8.250 nan 0.000 0.435 218 G N 0.182 108.780 108.800 -0.336 0.000 2.340 218 G HA2 0.102 4.062 3.960 -0.001 0.000 0.299 218 G HA3 0.102 4.062 3.960 -0.001 0.000 0.299 218 G C -1.049 173.920 174.900 0.116 0.000 1.291 218 G CA -0.407 44.493 45.100 -0.334 0.000 0.841 218 G HN 0.621 nan 8.290 nan 0.000 0.500 219 D N -0.618 119.864 120.400 0.138 0.000 2.855 219 D HA 0.137 4.776 4.640 -0.001 0.000 0.257 219 D C 1.377 177.838 176.300 0.269 0.000 1.542 219 D CA 0.388 54.495 54.000 0.178 0.000 1.164 219 D CB 0.241 41.091 40.800 0.085 0.000 1.004 219 D HN 0.392 nan 8.370 nan 0.000 0.293 220 K N 0.072 120.588 120.400 0.194 0.000 2.352 220 K HA 0.238 4.557 4.320 -0.001 0.000 0.194 220 K C 0.490 177.244 176.600 0.256 0.000 1.038 220 K CA 0.124 56.518 56.287 0.179 0.000 1.023 220 K CB 1.516 34.069 32.500 0.089 0.000 0.840 220 K HN 0.279 nan 8.250 nan 0.000 0.519 221 V N -2.773 117.274 119.914 0.223 0.000 3.130 221 V HA 0.423 4.542 4.120 -0.001 0.000 0.310 221 V C 0.091 176.111 176.094 -0.122 0.000 1.158 221 V CA -1.342 61.046 62.300 0.146 0.000 1.029 221 V CB 1.785 33.647 31.823 0.064 0.000 1.057 221 V HN -0.285 nan 8.190 nan 0.000 0.436 222 V N 2.101 121.853 119.914 -0.269 0.000 2.673 222 V HA 0.203 4.323 4.120 -0.001 0.000 0.303 222 V C 1.028 176.958 176.094 -0.275 0.000 1.046 222 V CA 0.612 62.602 62.300 -0.517 0.000 1.126 222 V CB 0.470 32.096 31.823 -0.328 0.000 0.934 222 V HN 1.062 nan 8.190 nan 0.000 0.487 223 K N 2.424 122.647 120.400 -0.295 0.000 2.511 223 K HA 0.311 4.631 4.320 -0.001 0.000 0.209 223 K C 0.089 176.615 176.600 -0.125 0.000 1.301 223 K CA -0.035 56.163 56.287 -0.148 0.000 0.967 223 K CB 0.964 33.398 32.500 -0.110 0.000 1.109 223 K HN 0.712 nan 8.250 nan 0.000 0.561 224 Q N 0.620 120.320 119.800 -0.167 0.000 2.482 224 Q HA 0.370 4.710 4.340 -0.001 0.000 0.286 224 Q C -1.575 174.346 176.000 -0.131 0.000 1.007 224 Q CA -0.965 54.763 55.803 -0.125 0.000 0.801 224 Q CB 3.229 31.908 28.738 -0.097 0.000 1.455 224 Q HN -0.008 nan 8.270 nan 0.000 0.398 225 V N -1.748 118.098 119.914 -0.113 0.000 2.656 225 V HA 0.744 4.864 4.120 -0.001 0.000 0.307 225 V C -0.628 175.414 176.094 -0.087 0.000 1.051 225 V CA -0.787 61.457 62.300 -0.093 0.000 0.893 225 V CB 1.691 33.465 31.823 -0.082 0.000 0.999 225 V HN 0.510 nan 8.190 nan 0.000 0.426 226 V N 4.943 124.822 119.914 -0.059 0.000 2.394 226 V HA 0.546 4.665 4.120 -0.001 0.000 0.282 226 V C 0.044 176.114 176.094 -0.040 0.000 1.031 226 V CA -0.327 61.944 62.300 -0.049 0.000 0.881 226 V CB 1.467 33.272 31.823 -0.030 0.000 0.982 226 V HN 0.796 nan 8.190 nan 0.000 0.451 227 V N 4.600 124.488 119.914 -0.044 0.000 2.495 227 V HA 0.503 4.622 4.120 -0.001 0.000 0.298 227 V C -0.189 175.893 176.094 -0.020 0.000 1.031 227 V CA -0.643 61.639 62.300 -0.029 0.000 0.871 227 V CB 1.872 33.672 31.823 -0.039 0.000 0.988 227 V HN 0.983 nan 8.190 nan 0.000 0.432 228 E N 3.965 124.159 120.200 -0.011 0.000 2.187 228 E HA 0.311 4.660 4.350 -0.001 0.000 0.268 228 E C -0.684 175.910 176.600 -0.009 0.000 0.896 228 E CA -0.693 55.701 56.400 -0.010 0.000 0.766 228 E CB 1.341 31.035 29.700 -0.010 0.000 1.142 228 E HN 0.684 nan 8.360 nan 0.000 0.408 229 N N 5.357 124.052 118.700 -0.008 0.000 2.422 229 N HA 0.085 4.824 4.740 -0.001 0.000 0.264 229 N C 0.777 176.277 175.510 -0.016 0.000 1.063 229 N CA -0.008 53.036 53.050 -0.010 0.000 0.959 229 N CB 0.908 39.393 38.487 -0.004 0.000 1.087 229 N HN 0.708 nan 8.380 nan 0.000 0.483 230 L N 3.289 124.497 121.223 -0.025 0.000 2.201 230 L HA -0.100 4.240 4.340 -0.001 0.000 0.212 230 L C 2.058 178.914 176.870 -0.025 0.000 1.105 230 L CA 1.021 55.844 54.840 -0.028 0.000 0.775 230 L CB -0.057 41.978 42.059 -0.041 0.000 0.913 230 L HN 0.517 nan 8.230 nan 0.000 0.440 231 K N -0.594 119.792 120.400 -0.025 0.000 2.166 231 K HA -0.036 4.283 4.320 -0.001 0.000 0.201 231 K C 2.040 178.632 176.600 -0.013 0.000 1.052 231 K CA 1.644 57.919 56.287 -0.020 0.000 0.969 231 K CB 0.073 32.560 32.500 -0.022 0.000 0.761 231 K HN 0.354 nan 8.250 nan 0.000 0.459 232 T N -3.518 111.030 114.554 -0.010 0.000 3.022 232 T HA 0.194 4.544 4.350 -0.001 0.000 0.250 232 T C 1.447 176.144 174.700 -0.005 0.000 1.060 232 T CA 0.623 62.720 62.100 -0.006 0.000 1.013 232 T CB 0.720 69.587 68.868 -0.002 0.000 0.982 232 T HN 0.315 nan 8.240 nan 0.000 0.508 233 G N 1.563 110.359 108.800 -0.007 0.000 2.205 233 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.261 233 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.261 233 G C -0.087 174.809 174.900 -0.005 0.000 0.980 233 G CA 0.355 45.451 45.100 -0.007 0.000 0.632 233 G HN 0.910 nan 8.290 nan 0.000 0.533 234 E N 0.837 121.035 120.200 -0.004 0.000 2.452 234 E HA 0.293 4.642 4.350 -0.001 0.000 0.261 234 E C 0.071 176.668 176.600 -0.006 0.000 0.987 234 E CA -0.167 56.232 56.400 -0.003 0.000 0.926 234 E CB 0.119 29.820 29.700 0.001 0.000 0.934 234 E HN 0.223 nan 8.360 nan 0.000 0.452 235 I N 4.764 125.329 120.570 -0.008 0.000 2.406 235 I HA 0.296 4.465 4.170 -0.001 0.000 0.290 235 I C -0.175 175.931 176.117 -0.018 0.000 0.999 235 I CA -0.557 60.735 61.300 -0.013 0.000 1.124 235 I CB 1.443 39.436 38.000 -0.013 0.000 1.289 235 I HN 0.531 nan 8.210 nan 0.000 0.441 236 K N 5.080 125.463 120.400 -0.029 0.000 2.375 236 K HA 0.570 4.890 4.320 -0.001 0.000 0.249 236 K C -0.730 175.832 176.600 -0.064 0.000 0.942 236 K CA -0.833 55.428 56.287 -0.043 0.000 0.806 236 K CB 2.576 35.045 32.500 -0.053 0.000 1.227 236 K HN 0.414 nan 8.250 nan 0.000 0.430 237 E N 2.668 122.826 120.200 -0.069 0.000 2.129 237 E HA 0.283 4.632 4.350 -0.001 0.000 0.268 237 E C -0.960 175.568 176.600 -0.119 0.000 0.900 237 E CA -0.486 55.865 56.400 -0.082 0.000 0.755 237 E CB 1.265 30.931 29.700 -0.056 0.000 1.117 237 E HN 0.287 nan 8.360 nan 0.000 0.410 238 L N 3.047 124.164 121.223 -0.176 0.000 2.309 238 L HA 0.377 4.717 4.340 -0.001 0.000 0.282 238 L C 0.092 176.868 176.870 -0.158 0.000 1.036 238 L CA -0.978 53.706 54.840 -0.260 0.000 0.806 238 L CB 1.061 42.801 42.059 -0.532 0.000 1.220 238 L HN 0.318 nan 8.230 nan 0.000 0.429 239 N N 3.210 121.854 118.700 -0.094 0.000 2.420 239 N HA 0.371 5.110 4.740 -0.001 0.000 0.249 239 N C -0.712 174.802 175.510 0.005 0.000 1.033 239 N CA -0.069 52.959 53.050 -0.037 0.000 0.944 239 N CB 1.797 40.281 38.487 -0.005 0.000 1.113 239 N HN 0.377 nan 8.380 nan 0.000 0.502 240 V N 0.113 120.023 119.914 -0.008 0.000 2.962 240 V HA 0.532 4.651 4.120 -0.001 0.000 0.313 240 V C 0.376 176.490 176.094 0.033 0.000 1.099 240 V CA -0.924 61.403 62.300 0.044 0.000 0.971 240 V CB 2.417 34.263 31.823 0.039 0.000 1.028 240 V HN 0.391 nan 8.190 nan 0.000 0.430 241 N N 1.687 120.450 118.700 0.106 0.000 2.322 241 N HA 0.285 5.025 4.740 -0.001 0.000 0.181 241 N C 0.523 176.166 175.510 0.222 0.000 1.088 241 N CA 1.055 54.197 53.050 0.153 0.000 0.885 241 N CB 1.517 40.138 38.487 0.222 0.000 1.013 241 N HN 1.043 nan 8.380 nan 0.000 0.472 242 G N 0.121 108.972 108.800 0.085 0.000 2.706 242 G HA2 0.532 4.491 3.960 -0.001 0.000 0.297 242 G HA3 0.532 4.491 3.960 -0.001 0.000 0.297 242 G C -1.533 173.211 174.900 -0.260 0.000 1.403 242 G CA -0.250 44.704 45.100 -0.243 0.000 0.954 242 G HN -0.106 nan 8.290 nan 0.000 0.500 243 V N 1.317 120.954 119.914 -0.461 0.000 2.443 243 V HA 0.488 4.608 4.120 -0.001 0.000 0.293 243 V C -1.227 174.540 176.094 -0.546 0.000 1.021 243 V CA -0.665 61.458 62.300 -0.295 0.000 0.848 243 V CB 1.239 32.938 31.823 -0.206 0.000 0.998 243 V HN 0.590 nan 8.190 nan 0.000 0.424 244 F N 4.995 124.816 119.950 -0.215 0.000 2.361 244 F HA 0.576 5.102 4.527 -0.001 0.000 0.364 244 F C 0.305 176.029 175.800 -0.127 0.000 1.117 244 F CA -0.563 57.315 58.000 -0.203 0.000 1.071 244 F CB 1.274 40.168 39.000 -0.178 0.000 1.188 244 F HN 0.273 nan 8.300 nan 0.000 0.464 245 I N 4.487 125.014 120.570 -0.072 0.000 2.297 245 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 245 I C -0.013 176.193 176.117 0.147 0.000 1.033 245 I CA -0.110 61.213 61.300 0.038 0.000 1.253 245 I CB 0.671 38.687 38.000 0.026 0.000 1.396 245 I HN 0.498 nan 8.210 nan 0.000 0.476 246 E N 7.956 128.232 120.200 0.127 0.000 3.786 246 E HA 0.195 4.545 4.350 -0.001 0.000 0.215 246 E C 0.486 177.139 176.600 0.089 0.000 1.188 246 E CA -0.016 56.460 56.400 0.128 0.000 1.248 246 E CB 0.935 30.703 29.700 0.113 0.000 1.260 246 E HN 0.708 nan 8.360 nan 0.000 0.426 247 I N -2.638 117.963 120.570 0.052 0.000 3.904 247 I HA 0.434 4.604 4.170 -0.001 0.000 0.333 247 I C 0.745 176.867 176.117 0.009 0.000 1.361 247 I CA -0.240 61.084 61.300 0.039 0.000 1.116 247 I CB 0.290 38.316 38.000 0.042 0.000 1.028 247 I HN 0.210 nan 8.210 nan 0.000 0.398 248 G N 1.300 110.103 108.800 0.005 0.000 2.631 248 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.504 248 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.504 248 G C -1.049 173.734 174.900 -0.194 0.000 1.306 248 G CA -0.677 44.480 45.100 0.096 0.000 0.897 248 G HN 0.206 nan 8.290 nan 0.000 0.520 249 F N -0.039 119.968 119.950 0.095 0.000 2.599 249 F HA 0.520 5.046 4.527 -0.001 0.000 0.311 249 F C -0.449 175.386 175.800 0.059 0.000 1.076 249 F CA -0.808 57.237 58.000 0.074 0.000 0.937 249 F CB 2.412 41.472 39.000 0.100 0.000 1.282 249 F HN 0.344 nan 8.300 nan 0.000 0.460 250 D N 3.916 124.402 120.400 0.144 0.000 2.274 250 D HA 0.297 4.936 4.640 -0.001 0.000 0.239 250 D C -2.432 173.831 176.300 -0.062 0.000 1.104 250 D CA -1.214 52.806 54.000 0.033 0.000 0.840 250 D CB 1.509 42.309 40.800 0.000 0.000 1.100 250 D HN 0.080 nan 8.370 nan 0.000 0.477 251 P HA 0.226 nan 4.420 nan 0.000 0.276 251 P C -2.415 174.729 177.300 -0.260 0.000 1.252 251 P CA -1.508 61.261 63.100 -0.552 0.000 0.802 251 P CB 0.457 31.354 31.700 -1.338 0.000 1.035 252 P HA 0.070 nan 4.420 nan 0.000 0.218 252 P C 0.703 178.002 177.300 -0.001 0.000 1.793 252 P CA 0.011 63.073 63.100 -0.062 0.000 0.941 252 P CB -0.712 30.945 31.700 -0.073 0.000 1.919 253 T N -0.725 113.802 114.554 -0.045 0.000 2.746 253 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 253 T C 1.274 175.991 174.700 0.028 0.000 1.039 253 T CA 1.452 63.545 62.100 -0.012 0.000 1.142 253 T CB -0.349 68.503 68.868 -0.027 0.000 0.866 253 T HN 0.229 nan 8.240 nan 0.000 0.444 254 D N 0.488 120.911 120.400 0.038 0.000 2.117 254 D HA -0.030 4.609 4.640 -0.001 0.000 0.197 254 D C 1.690 178.028 176.300 0.063 0.000 0.987 254 D CA 0.669 54.693 54.000 0.040 0.000 0.829 254 D CB -0.467 40.358 40.800 0.041 0.000 0.961 254 D HN 0.355 nan 8.370 nan 0.000 0.460 255 F N 1.687 121.617 119.950 -0.034 0.000 2.102 255 F HA -0.131 4.395 4.527 -0.001 0.000 0.298 255 F C 2.227 178.009 175.800 -0.030 0.000 1.105 255 F CA 1.566 59.548 58.000 -0.030 0.000 1.239 255 F CB -0.216 38.763 39.000 -0.035 0.000 0.991 255 F HN -0.064 nan 8.300 nan 0.000 0.474 256 A N 0.584 123.506 122.820 0.171 0.000 1.865 256 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 256 A C 2.271 179.825 177.584 -0.049 0.000 1.191 256 A CA 2.069 54.142 52.037 0.059 0.000 0.623 256 A CB -0.794 18.254 19.000 0.080 0.000 0.826 256 A HN 0.459 nan 8.150 nan 0.000 0.444 257 K N -0.440 119.940 120.400 -0.032 0.000 2.057 257 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 257 K C 2.424 178.976 176.600 -0.080 0.000 1.049 257 K CA 1.422 57.682 56.287 -0.043 0.000 0.931 257 K CB -0.276 32.211 32.500 -0.022 0.000 0.714 257 K HN 0.480 nan 8.250 nan 0.000 0.440 258 S N 1.244 116.873 115.700 -0.119 0.000 2.399 258 S HA -0.090 4.380 4.470 -0.001 0.000 0.231 258 S C 1.247 175.731 174.600 -0.193 0.000 1.022 258 S CA 1.100 59.210 58.200 -0.149 0.000 0.983 258 S CB -0.069 63.022 63.200 -0.181 0.000 0.803 258 S HN 0.250 nan 8.310 nan 0.000 0.480 259 N N 0.454 118.996 118.700 -0.264 0.000 2.238 259 N HA 0.198 4.938 4.740 -0.001 0.000 0.222 259 N C 0.826 176.260 175.510 -0.127 0.000 1.133 259 N CA 0.642 53.547 53.050 -0.242 0.000 0.854 259 N CB 0.628 38.858 38.487 -0.429 0.000 1.041 259 N HN 0.518 nan 8.380 nan 0.000 0.510 260 G N 1.478 110.224 108.800 -0.090 0.000 2.221 260 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.265 260 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.265 260 G C -0.079 174.798 174.900 -0.038 0.000 1.041 260 G CA 0.030 45.101 45.100 -0.048 0.000 0.807 260 G HN 0.352 nan 8.290 nan 0.000 0.502 261 I N 0.318 120.862 120.570 -0.043 0.000 2.378 261 I HA 0.294 4.464 4.170 -0.001 0.000 0.291 261 I C 0.640 176.751 176.117 -0.010 0.000 0.992 261 I CA -0.781 60.503 61.300 -0.027 0.000 1.154 261 I CB 1.398 39.386 38.000 -0.019 0.000 1.315 261 I HN 0.097 nan 8.210 nan 0.000 0.448 262 E N 4.164 124.360 120.200 -0.007 0.000 2.392 262 E HA 0.168 4.517 4.350 -0.001 0.000 0.264 262 E C -0.333 176.279 176.600 0.019 0.000 1.024 262 E CA 0.042 56.445 56.400 0.005 0.000 0.903 262 E CB 0.878 30.579 29.700 0.003 0.000 0.963 262 E HN 0.610 nan 8.360 nan 0.000 0.432 263 T N -0.196 114.374 114.554 0.028 0.000 2.912 263 T HA 0.283 4.633 4.350 -0.001 0.000 0.288 263 T C -0.260 174.473 174.700 0.055 0.000 1.030 263 T CA -1.277 60.851 62.100 0.048 0.000 1.020 263 T CB 1.491 70.385 68.868 0.042 0.000 1.056 263 T HN 0.404 nan 8.240 nan 0.000 0.480 264 D N 0.171 120.620 120.400 0.082 0.000 2.414 264 D HA 0.121 4.760 4.640 -0.001 0.000 0.251 264 D C 1.476 177.824 176.300 0.081 0.000 1.252 264 D CA -0.197 53.848 54.000 0.075 0.000 0.999 264 D CB -0.156 40.692 40.800 0.080 0.000 1.093 264 D HN 0.653 nan 8.370 nan 0.000 0.515 265 T N -3.102 111.492 114.554 0.068 0.000 3.163 265 T HA -0.031 4.318 4.350 -0.001 0.000 0.260 265 T C 0.684 175.440 174.700 0.092 0.000 1.156 265 T CA 0.178 62.317 62.100 0.065 0.000 1.072 265 T CB -0.474 68.422 68.868 0.047 0.000 0.937 265 T HN 0.360 nan 8.240 nan 0.000 0.528 266 N N 0.873 119.657 118.700 0.141 0.000 2.236 266 N HA 0.217 4.957 4.740 -0.001 0.000 0.196 266 N C 1.537 177.217 175.510 0.283 0.000 1.114 266 N CA 0.682 53.863 53.050 0.217 0.000 0.859 266 N CB 0.703 39.332 38.487 0.237 0.000 0.982 266 N HN 0.642 nan 8.380 nan 0.000 0.493 267 G N 0.439 109.348 108.800 0.182 0.000 2.176 267 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.253 267 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.253 267 G C -0.329 174.556 174.900 -0.024 0.000 0.979 267 G CA -0.100 45.035 45.100 0.059 0.000 0.641 267 G HN 0.288 nan 8.290 nan 0.000 0.530 268 Y N 0.094 120.417 120.300 0.037 0.000 2.316 268 Y HA 0.626 5.175 4.550 -0.001 0.000 0.324 268 Y C 1.511 177.425 175.900 0.024 0.000 1.267 268 Y CA -0.998 57.121 58.100 0.032 0.000 1.311 268 Y CB 0.638 39.116 38.460 0.030 0.000 1.267 268 Y HN 0.121 nan 8.280 nan 0.000 0.516 269 I N 2.883 123.543 120.570 0.150 0.000 2.587 269 I HA -0.019 4.151 4.170 -0.001 0.000 0.284 269 I C 0.076 176.243 176.117 0.084 0.000 1.134 269 I CA -0.120 61.234 61.300 0.089 0.000 1.410 269 I CB 0.311 38.349 38.000 0.064 0.000 1.392 269 I HN 0.368 nan 8.210 nan 0.000 0.545 270 K N 7.417 127.850 120.400 0.054 0.000 2.339 270 K HA 0.383 4.702 4.320 -0.001 0.000 0.286 270 K C -0.798 175.807 176.600 0.009 0.000 1.050 270 K CA -0.314 55.993 56.287 0.034 0.000 0.956 270 K CB 0.684 33.200 32.500 0.027 0.000 0.990 270 K HN 0.423 nan 8.250 nan 0.000 0.475 271 V N 0.604 120.515 119.914 -0.005 0.000 3.001 271 V HA 0.641 4.761 4.120 -0.001 0.000 0.314 271 V C -0.517 175.560 176.094 -0.030 0.000 1.099 271 V CA -1.028 61.263 62.300 -0.015 0.000 0.989 271 V CB 1.767 33.574 31.823 -0.026 0.000 1.040 271 V HN 0.878 nan 8.190 nan 0.000 0.434 272 D N 0.342 120.739 120.400 -0.005 0.000 2.511 272 D HA 0.199 4.838 4.640 -0.001 0.000 0.276 272 D C 1.018 177.268 176.300 -0.083 0.000 1.220 272 D CA 0.027 54.020 54.000 -0.011 0.000 1.077 272 D CB 0.654 41.490 40.800 0.060 0.000 1.126 272 D HN 0.788 nan 8.370 nan 0.000 0.583 273 E N -0.922 119.197 120.200 -0.136 0.000 2.171 273 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 273 E C 0.687 176.957 176.600 -0.550 0.000 0.997 273 E CA 1.010 57.180 56.400 -0.383 0.000 0.810 273 E CB -0.116 29.306 29.700 -0.463 0.000 0.738 273 E HN 0.574 nan 8.360 nan 0.000 0.467 274 W N -0.214 121.067 121.300 -0.032 0.000 3.400 274 W HA 0.217 4.876 4.660 -0.001 0.000 0.347 274 W C 0.167 176.706 176.519 0.034 0.000 1.218 274 W CA -0.521 56.820 57.345 -0.005 0.000 1.837 274 W CB 0.531 30.008 29.460 0.028 0.000 1.067 274 W HN -0.006 nan 8.180 nan 0.000 0.701 275 M N -0.391 119.272 119.600 0.104 0.000 2.872 275 M HA -0.262 4.218 4.480 -0.001 0.000 0.200 275 M C -0.186 176.251 176.300 0.230 0.000 0.582 275 M CA 1.100 56.467 55.300 0.111 0.000 0.706 275 M CB -2.539 30.117 32.600 0.092 0.000 2.560 275 M HN 0.151 nan 8.290 nan 0.000 0.476 276 R N 0.909 121.543 120.500 0.224 0.000 2.340 276 R HA 0.454 4.793 4.340 -0.001 0.000 0.300 276 R C 1.233 177.516 176.300 -0.029 0.000 1.069 276 R CA 0.408 56.572 56.100 0.108 0.000 0.984 276 R CB 0.934 31.316 30.300 0.135 0.000 1.003 276 R HN 0.444 nan 8.270 nan 0.000 0.459 277 T N -1.541 112.921 114.554 -0.154 0.000 2.833 277 T HA 0.038 4.387 4.350 -0.001 0.000 0.292 277 T C 1.466 176.104 174.700 -0.103 0.000 1.031 277 T CA -0.279 61.755 62.100 -0.111 0.000 0.937 277 T CB 1.051 69.837 68.868 -0.137 0.000 1.256 277 T HN 0.544 nan 8.240 nan 0.000 0.551 278 S N -1.136 114.524 115.700 -0.067 0.000 2.555 278 S HA 0.109 4.578 4.470 -0.001 0.000 0.230 278 S C 0.537 175.104 174.600 -0.055 0.000 0.978 278 S CA -0.361 57.812 58.200 -0.045 0.000 0.934 278 S CB -0.485 62.701 63.200 -0.023 0.000 0.766 278 S HN 0.551 nan 8.310 nan 0.000 0.533 279 V N 3.839 123.697 119.914 -0.093 0.000 2.350 279 V HA 0.400 4.519 4.120 -0.001 0.000 0.276 279 V C -2.496 173.517 176.094 -0.136 0.000 1.028 279 V CA -2.213 60.046 62.300 -0.069 0.000 0.860 279 V CB 1.005 32.803 31.823 -0.041 0.000 0.990 279 V HN 0.151 nan 8.190 nan 0.000 0.453 280 P HA 0.215 nan 4.420 nan 0.000 0.265 280 P C 1.014 178.185 177.300 -0.214 0.000 1.193 280 P CA 1.315 64.357 63.100 -0.095 0.000 0.765 280 P CB 0.665 32.424 31.700 0.097 0.000 0.823 281 G N 1.185 109.484 108.800 -0.835 0.000 2.195 281 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.246 281 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.246 281 G C -0.071 174.309 174.900 -0.866 0.000 0.984 281 G CA -0.105 44.350 45.100 -1.073 0.000 0.633 281 G HN 0.534 nan 8.290 nan 0.000 0.525 282 V N 1.521 120.847 119.914 -0.980 0.000 2.384 282 V HA 0.782 4.902 4.120 -0.001 0.000 0.287 282 V C -0.153 175.346 176.094 -0.993 0.000 1.020 282 V CA -0.717 61.095 62.300 -0.813 0.000 0.850 282 V CB 1.103 32.611 31.823 -0.524 0.000 0.987 282 V HN 0.238 nan 8.190 nan 0.000 0.436 283 F N 2.258 122.113 119.950 -0.159 0.000 2.594 283 F HA 0.933 5.459 4.527 -0.001 0.000 0.335 283 F C 0.413 176.171 175.800 -0.070 0.000 1.058 283 F CA -0.757 57.191 58.000 -0.087 0.000 0.981 283 F CB 1.931 40.894 39.000 -0.062 0.000 1.289 283 F HN 0.578 nan 8.300 nan 0.000 0.490 284 A N 0.470 123.360 122.820 0.117 0.000 2.572 284 A HA 0.966 5.285 4.320 -0.001 0.000 0.295 284 A C -1.715 175.889 177.584 0.034 0.000 1.072 284 A CA -0.437 51.627 52.037 0.046 0.000 0.691 284 A CB 1.532 20.542 19.000 0.016 0.000 1.291 284 A HN 1.342 nan 8.150 nan 0.000 0.404 285 A N -0.080 122.745 122.820 0.008 0.000 2.594 285 A HA 1.022 5.342 4.320 -0.001 0.000 0.295 285 A C 0.371 177.952 177.584 -0.005 0.000 1.071 285 A CA 0.348 52.380 52.037 -0.008 0.000 0.685 285 A CB 0.818 19.810 19.000 -0.013 0.000 1.285 285 A HN 2.955 nan 8.150 nan 0.000 0.405 286 G N 1.193 109.996 108.800 0.006 0.000 2.587 286 G HA2 0.054 4.013 3.960 -0.001 0.000 0.212 286 G HA3 0.054 4.013 3.960 -0.001 0.000 0.212 286 G C 0.044 174.966 174.900 0.038 0.000 1.327 286 G CA 1.016 46.128 45.100 0.021 0.000 0.898 286 G HN 1.877 nan 8.290 nan 0.000 0.551 287 D N -0.573 119.844 120.400 0.029 0.000 2.363 287 D HA 0.022 4.662 4.640 -0.001 0.000 0.226 287 D C 2.213 178.613 176.300 0.167 0.000 1.020 287 D CA 1.669 55.708 54.000 0.064 0.000 0.892 287 D CB -0.851 39.944 40.800 -0.008 0.000 0.900 287 D HN 1.147 nan 8.370 nan 0.000 0.531 288 C N -0.532 118.832 119.300 0.107 0.000 2.522 288 C HA 0.173 4.632 4.460 -0.001 0.000 0.271 288 C C 1.309 176.436 174.990 0.227 0.000 1.425 288 C CA 0.033 59.124 59.018 0.123 0.000 1.751 288 C CB -1.857 25.883 27.740 0.000 0.000 1.775 288 C HN 0.361 nan 8.230 nan 0.000 0.557 289 T N -1.049 113.615 114.554 0.182 0.000 2.912 289 T HA 0.463 4.813 4.350 -0.001 0.000 0.280 289 T C 0.963 175.729 174.700 0.111 0.000 0.989 289 T CA 0.420 62.598 62.100 0.130 0.000 0.995 289 T CB 1.411 70.294 68.868 0.025 0.000 1.077 289 T HN 0.547 nan 8.240 nan 0.000 0.531 290 S N -0.213 115.519 115.700 0.054 0.000 2.561 290 S HA 0.293 4.762 4.470 -0.001 0.000 0.225 290 S C 1.027 175.583 174.600 -0.075 0.000 0.977 290 S CA -0.231 57.958 58.200 -0.017 0.000 0.926 290 S CB -0.637 62.570 63.200 0.013 0.000 0.769 290 S HN 1.113 nan 8.310 nan 0.000 0.533 291 A N 1.209 123.966 122.820 -0.105 0.000 2.362 291 A HA 0.492 4.812 4.320 -0.001 0.000 0.276 291 A C 0.217 177.757 177.584 -0.074 0.000 1.153 291 A CA -0.516 51.386 52.037 -0.224 0.000 0.813 291 A CB -0.610 18.144 19.000 -0.410 0.000 1.081 291 A HN 0.537 nan 8.150 nan 0.000 0.507 292 W N 1.065 122.353 121.300 -0.020 0.000 5.770 292 W HA -0.165 4.495 4.660 -0.001 0.000 0.389 292 W C 0.254 176.778 176.519 0.008 0.000 1.469 292 W CA 0.504 57.861 57.345 0.021 0.000 0.975 292 W CB -1.865 27.660 29.460 0.109 0.000 2.622 292 W HN 0.738 nan 8.180 nan 0.000 1.500 293 L N 0.939 122.223 121.223 0.101 0.000 2.578 293 L HA 0.335 4.674 4.340 -0.001 0.000 0.279 293 L C 1.565 178.434 176.870 -0.001 0.000 1.227 293 L CA 2.075 56.873 54.840 -0.071 0.000 0.900 293 L CB 0.264 42.202 42.059 -0.201 0.000 1.144 293 L HN 0.485 nan 8.230 nan 0.000 0.496 294 G N 3.792 112.572 108.800 -0.033 0.000 2.258 294 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.233 294 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.233 294 G C -0.140 174.849 174.900 0.147 0.000 1.006 294 G CA 0.096 45.226 45.100 0.049 0.000 0.620 294 G HN 0.551 nan 8.290 nan 0.000 0.511 295 F N 3.683 123.626 119.950 -0.013 0.000 2.334 295 F HA 0.717 5.243 4.527 -0.001 0.000 0.367 295 F C 0.558 176.349 175.800 -0.015 0.000 1.115 295 F CA -1.497 56.489 58.000 -0.024 0.000 1.116 295 F CB 0.558 39.530 39.000 -0.046 0.000 1.230 295 F HN 0.033 nan 8.300 nan 0.000 0.484 296 R N 5.589 125.951 120.500 -0.229 0.000 2.272 296 R HA 0.407 4.746 4.340 -0.001 0.000 0.323 296 R C -0.816 175.272 176.300 -0.354 0.000 1.002 296 R CA -0.657 55.287 56.100 -0.260 0.000 0.900 296 R CB 1.255 31.390 30.300 -0.274 0.000 1.151 296 R HN 0.535 nan 8.270 nan 0.000 0.507 297 Q N 1.272 120.850 119.800 -0.371 0.000 2.416 297 Q HA 0.200 4.539 4.340 -0.001 0.000 0.281 297 Q C 0.879 176.818 176.000 -0.102 0.000 1.067 297 Q CA -0.637 54.977 55.803 -0.315 0.000 0.809 297 Q CB 2.318 30.707 28.738 -0.582 0.000 1.418 297 Q HN 0.201 nan 8.270 nan 0.000 0.411 298 V N 0.988 120.908 119.914 0.012 0.000 2.295 298 V HA -0.221 3.898 4.120 -0.001 0.000 0.246 298 V C 2.049 178.287 176.094 0.240 0.000 1.049 298 V CA 1.933 64.320 62.300 0.145 0.000 1.024 298 V CB -0.445 31.498 31.823 0.200 0.000 0.648 298 V HN 0.728 nan 8.190 nan 0.000 0.447 299 I N 1.095 121.817 120.570 0.253 0.000 2.226 299 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 299 I C 2.644 178.834 176.117 0.122 0.000 1.100 299 I CA 2.451 63.871 61.300 0.200 0.000 1.374 299 I CB -0.445 37.562 38.000 0.012 0.000 1.057 299 I HN 0.554 nan 8.210 nan 0.000 0.413 300 T N -1.464 113.133 114.554 0.071 0.000 2.904 300 T HA 0.028 4.377 4.350 -0.001 0.000 0.267 300 T C 1.975 176.795 174.700 0.199 0.000 1.059 300 T CA 0.811 63.027 62.100 0.194 0.000 1.137 300 T CB -0.876 68.122 68.868 0.216 0.000 0.879 300 T HN 0.323 nan 8.240 nan 0.000 0.467 301 A N 1.302 124.189 122.820 0.112 0.000 1.898 301 A HA 0.103 4.423 4.320 -0.001 0.000 0.216 301 A C 2.600 180.220 177.584 0.060 0.000 1.181 301 A CA 1.415 53.498 52.037 0.077 0.000 0.620 301 A CB -1.057 17.975 19.000 0.053 0.000 0.819 301 A HN 0.394 nan 8.150 nan 0.000 0.442 302 V N -0.091 119.871 119.914 0.081 0.000 2.343 302 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 302 V C 3.036 179.136 176.094 0.010 0.000 1.051 302 V CA 1.911 64.233 62.300 0.036 0.000 1.036 302 V CB -1.220 30.654 31.823 0.085 0.000 0.654 302 V HN 0.609 nan 8.190 nan 0.000 0.451 303 A N -0.797 122.051 122.820 0.048 0.000 1.898 303 A HA -0.269 4.050 4.320 -0.001 0.000 0.216 303 A C 2.181 179.740 177.584 -0.041 0.000 1.181 303 A CA 1.805 53.846 52.037 0.007 0.000 0.620 303 A CB -0.477 18.583 19.000 0.100 0.000 0.819 303 A HN 0.609 nan 8.150 nan 0.000 0.442 304 Q N -0.738 119.064 119.800 0.004 0.000 2.170 304 Q HA -0.106 4.233 4.340 -0.001 0.000 0.203 304 Q C 2.150 178.109 176.000 -0.068 0.000 0.976 304 Q CA 1.070 56.836 55.803 -0.063 0.000 0.858 304 Q CB -0.410 28.295 28.738 -0.054 0.000 0.907 304 Q HN 0.702 nan 8.270 nan 0.000 0.433 305 G N 0.792 109.559 108.800 -0.054 0.000 2.418 305 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 305 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 305 G C 1.487 176.321 174.900 -0.110 0.000 1.158 305 G CA 0.832 45.897 45.100 -0.058 0.000 0.771 305 G HN 0.422 nan 8.290 nan 0.000 0.545 306 A N 0.106 122.784 122.820 -0.237 0.000 1.902 306 A HA 0.070 4.389 4.320 -0.001 0.000 0.217 306 A C 2.603 179.992 177.584 -0.325 0.000 1.181 306 A CA 1.869 53.561 52.037 -0.575 0.000 0.623 306 A CB -0.574 17.780 19.000 -1.077 0.000 0.818 306 A HN 0.262 nan 8.150 nan 0.000 0.443 307 V N -0.251 119.556 119.914 -0.179 0.000 2.358 307 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 307 V C 3.047 179.149 176.094 0.014 0.000 1.047 307 V CA 1.813 64.092 62.300 -0.036 0.000 1.035 307 V CB -1.229 30.548 31.823 -0.077 0.000 0.658 307 V HN 0.605 nan 8.190 nan 0.000 0.452 308 A N 0.115 122.922 122.820 -0.023 0.000 1.933 308 A HA -0.129 4.191 4.320 -0.001 0.000 0.218 308 A C 2.411 179.917 177.584 -0.129 0.000 1.175 308 A CA 2.095 54.114 52.037 -0.030 0.000 0.628 308 A CB -0.743 18.276 19.000 0.032 0.000 0.814 308 A HN 0.570 nan 8.150 nan 0.000 0.444 309 A N -1.104 121.697 122.820 -0.032 0.000 1.933 309 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 309 A C 2.285 179.917 177.584 0.080 0.000 1.175 309 A CA 2.218 54.288 52.037 0.055 0.000 0.628 309 A CB -1.142 17.971 19.000 0.189 0.000 0.814 309 A HN 0.428 nan 8.150 nan 0.000 0.444 310 T N -0.106 114.516 114.554 0.113 0.000 2.777 310 T HA -0.085 4.264 4.350 -0.001 0.000 0.266 310 T C 2.248 176.879 174.700 -0.116 0.000 1.040 310 T CA 1.648 63.775 62.100 0.044 0.000 1.141 310 T CB -0.254 68.714 68.868 0.166 0.000 0.868 310 T HN 0.475 nan 8.240 nan 0.000 0.444 311 S N 1.308 116.900 115.700 -0.181 0.000 2.383 311 S HA 0.017 4.487 4.470 -0.001 0.000 0.227 311 S C 2.564 176.735 174.600 -0.715 0.000 1.026 311 S CA 0.876 58.863 58.200 -0.355 0.000 0.981 311 S CB -0.468 62.577 63.200 -0.258 0.000 0.818 311 S HN 0.578 nan 8.310 nan 0.000 0.472 312 A N 0.651 122.891 122.820 -0.967 0.000 1.902 312 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 312 A C 1.933 179.434 177.584 -0.138 0.000 1.181 312 A CA 1.550 53.188 52.037 -0.664 0.000 0.623 312 A CB -0.994 17.796 19.000 -0.351 0.000 0.818 312 A HN 0.573 nan 8.150 nan 0.000 0.443 313 Y N 0.770 120.909 120.300 -0.268 0.000 2.128 313 Y HA -0.263 4.286 4.550 -0.001 0.000 0.284 313 Y C 2.464 178.236 175.900 -0.214 0.000 1.154 313 Y CA 2.270 60.201 58.100 -0.281 0.000 1.149 313 Y CB -0.366 37.670 38.460 -0.706 0.000 0.976 313 Y HN 0.273 nan 8.280 nan 0.000 0.505 314 R N -1.452 118.879 120.500 -0.281 0.000 2.096 314 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 314 R C 2.191 178.385 176.300 -0.177 0.000 1.127 314 R CA 1.723 57.649 56.100 -0.290 0.000 0.968 314 R CB -0.852 29.342 30.300 -0.177 0.000 0.861 314 R HN 0.524 nan 8.270 nan 0.000 0.440 315 Y N 1.007 121.218 120.300 -0.148 0.000 2.145 315 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 315 Y C 2.078 177.957 175.900 -0.035 0.000 1.145 315 Y CA 1.442 59.542 58.100 -0.001 0.000 1.148 315 Y CB -0.230 38.373 38.460 0.238 0.000 0.981 315 Y HN -0.236 nan 8.280 nan 0.000 0.507 316 V N 0.247 120.181 119.914 0.034 0.000 2.307 316 V HA -0.324 3.795 4.120 -0.001 0.000 0.245 316 V C 2.594 178.573 176.094 -0.193 0.000 1.045 316 V CA 2.548 64.826 62.300 -0.038 0.000 1.024 316 V CB -1.370 30.498 31.823 0.075 0.000 0.651 316 V HN 0.719 nan 8.190 nan 0.000 0.449 317 T N -1.647 112.718 114.554 -0.315 0.000 2.788 317 T HA -0.220 4.130 4.350 -0.001 0.000 0.268 317 T C 1.632 176.177 174.700 -0.258 0.000 1.044 317 T CA 1.744 63.644 62.100 -0.333 0.000 1.139 317 T CB -0.389 68.136 68.868 -0.570 0.000 0.867 317 T HN 0.574 nan 8.240 nan 0.000 0.454 318 E N 0.992 121.029 120.200 -0.271 0.000 2.152 318 E HA 0.067 4.417 4.350 -0.001 0.000 0.192 318 E C 1.322 177.787 176.600 -0.225 0.000 0.983 318 E CA 0.355 56.623 56.400 -0.220 0.000 0.818 318 E CB 0.075 29.655 29.700 -0.200 0.000 0.758 318 E HN 0.588 nan 8.360 nan 0.000 0.467 319 K N 0.000 120.218 120.400 -0.304 0.000 2.780 319 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 319 K CA 0.000 56.116 56.287 -0.285 0.000 0.838 319 K CB 0.000 32.262 32.500 -0.397 0.000 1.064 319 K HN 0.000 nan 8.250 nan 0.000 0.543