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 2q49_1_C DATA FIRST_RESID 15 DATA SEQUENCE KDIRIGLLGA SGYTGAEIVR LLANHPHFQV TLMTADRKAG QSMESVFPHL DATA SEQUENCE RAQKLPTLVS VKDADFSTVD AVFCCLPHGT TQEIIKELPT ALKIVDLSAD DATA SEQUENCE FRLRNIAEYE EWYGQPHKAV ELQKEVVYGL TEILREDIKK ARLVANPGCY DATA SEQUENCE PTTIQLPLVP LLKANLIKHE NIIIDAKSGV SGAGRGAKEA NLYSEIAEGI DATA SEQUENCE SSYGVTRHRH VPEIEQGLSD VAQSKVTVSF TPHLMPMIRG MQSTIYVEMA DATA SEQUENCE PGVRTEDLHQ QLKTSYEDEE FVKVLDEGVV PRTHNVRGSN YCHMSVFPDR DATA SEQUENCE IPGRAIIISV IDNLVKGASG QALQNLNIML GYPETTGLLH QPLFP 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.681 176.600 0.134 0.000 0.988 15 K CA 0.000 56.359 56.287 0.120 0.000 0.838 15 K CB 0.000 32.593 32.500 0.155 0.000 1.064 16 D N 0.044 120.539 120.400 0.160 0.000 3.045 16 D HA 0.263 4.923 4.640 0.032 0.000 0.196 16 D C -0.228 176.121 176.300 0.082 0.000 1.520 16 D CA -0.209 53.878 54.000 0.144 0.000 1.466 16 D CB 0.745 41.683 40.800 0.229 0.000 1.152 16 D HN -0.039 nan 8.370 nan 0.000 0.254 17 I N 2.491 123.096 120.570 0.059 0.000 2.556 17 I HA 0.171 4.360 4.170 0.032 0.000 0.284 17 I C 0.267 176.318 176.117 -0.110 0.000 1.114 17 I CA 0.198 61.437 61.300 -0.102 0.000 1.418 17 I CB 0.279 38.035 38.000 -0.407 0.000 1.394 17 I HN 0.031 nan 8.210 nan 0.000 0.552 18 R N 6.500 126.934 120.500 -0.111 0.000 2.294 18 R HA 0.590 4.949 4.340 0.032 0.000 0.319 18 R C -0.728 175.498 176.300 -0.124 0.000 0.984 18 R CA -0.767 55.284 56.100 -0.081 0.000 0.861 18 R CB 1.729 31.998 30.300 -0.052 0.000 1.104 18 R HN 0.379 nan 8.270 nan 0.000 0.451 19 I N 1.870 122.385 120.570 -0.091 0.000 2.474 19 I HA 0.386 4.575 4.170 0.032 0.000 0.294 19 I C 0.850 176.962 176.117 -0.009 0.000 1.005 19 I CA -0.445 60.805 61.300 -0.084 0.000 1.113 19 I CB 1.573 39.546 38.000 -0.045 0.000 1.289 19 I HN 0.725 nan 8.210 nan 0.000 0.436 20 G N 4.827 113.629 108.800 0.004 0.000 2.642 20 G HA2 0.674 4.654 3.960 0.032 0.000 0.291 20 G HA3 0.674 4.654 3.960 0.032 0.000 0.291 20 G C -1.502 173.468 174.900 0.116 0.000 1.345 20 G CA -0.356 44.767 45.100 0.038 0.000 1.043 20 G HN 0.430 nan 8.290 nan 0.000 0.528 21 L N -0.443 120.858 121.223 0.130 0.000 2.676 21 L HA 0.490 4.850 4.340 0.032 0.000 0.262 21 L C -1.612 175.353 176.870 0.158 0.000 0.965 21 L CA -0.528 54.415 54.840 0.173 0.000 0.920 21 L CB 1.419 43.564 42.059 0.144 0.000 1.260 21 L HN 0.274 nan 8.230 nan 0.000 0.422 22 L N 5.497 126.831 121.223 0.185 0.000 2.276 22 L HA 0.783 5.143 4.340 0.032 0.000 0.286 22 L C 1.200 178.148 176.870 0.130 0.000 1.061 22 L CA 0.617 55.558 54.840 0.168 0.000 0.807 22 L CB 1.331 43.497 42.059 0.179 0.000 1.177 22 L HN 0.823 nan 8.230 nan 0.000 0.429 23 G N 2.714 111.579 108.800 0.107 0.000 2.203 23 G HA2 -0.096 3.883 3.960 0.032 0.000 0.231 23 G HA3 -0.096 3.883 3.960 0.032 0.000 0.231 23 G C 0.327 175.283 174.900 0.092 0.000 1.058 23 G CA -0.156 44.998 45.100 0.090 0.000 0.781 23 G HN 0.974 nan 8.290 nan 0.000 0.496 24 A N 0.259 123.137 122.820 0.096 0.000 3.063 24 A HA 0.700 5.040 4.320 0.032 0.000 0.263 24 A C 1.399 179.066 177.584 0.138 0.000 1.736 24 A CA 1.081 53.184 52.037 0.110 0.000 1.408 24 A CB -0.386 18.674 19.000 0.099 0.000 1.108 24 A HN 1.399 nan 8.150 nan 0.000 0.621 25 S N -0.317 115.468 115.700 0.141 0.000 3.084 25 S HA 0.320 4.809 4.470 0.032 0.000 0.262 25 S C 1.176 175.878 174.600 0.170 0.000 1.081 25 S CA 0.345 58.626 58.200 0.134 0.000 0.855 25 S CB -0.524 62.703 63.200 0.046 0.000 0.857 25 S HN 0.836 nan 8.310 nan 0.000 0.449 26 G N 0.326 109.190 108.800 0.107 0.000 2.588 26 G HA2 0.445 4.424 3.960 0.032 0.000 0.281 26 G HA3 0.445 4.424 3.960 0.032 0.000 0.281 26 G C 0.113 175.081 174.900 0.113 0.000 1.236 26 G CA -0.444 44.677 45.100 0.035 0.000 0.969 26 G HN 0.167 nan 8.290 nan 0.000 0.504 27 Y N -0.128 120.260 120.300 0.146 0.000 2.403 27 Y HA -0.136 4.435 4.550 0.035 0.000 0.291 27 Y C 3.223 179.086 175.900 -0.062 0.000 1.143 27 Y CA 1.499 59.611 58.100 0.021 0.000 1.257 27 Y CB -0.831 37.639 38.460 0.017 0.000 0.984 27 Y HN 0.550 nan 8.280 nan 0.000 0.550 28 T N -3.807 110.812 114.554 0.109 0.000 2.904 28 T HA -0.035 4.335 4.350 0.032 0.000 0.267 28 T C 2.382 177.064 174.700 -0.028 0.000 1.059 28 T CA 1.044 63.155 62.100 0.019 0.000 1.137 28 T CB -0.887 67.994 68.868 0.022 0.000 0.879 28 T HN 0.318 nan 8.240 nan 0.000 0.467 29 G N 1.429 110.235 108.800 0.011 0.000 2.404 29 G HA2 0.092 4.071 3.960 0.032 0.000 0.215 29 G HA3 0.092 4.071 3.960 0.032 0.000 0.215 29 G C 1.952 176.816 174.900 -0.061 0.000 1.174 29 G CA 0.732 45.833 45.100 0.003 0.000 0.780 29 G HN 0.711 nan 8.290 nan 0.000 0.537 30 A N 0.490 123.227 122.820 -0.139 0.000 1.978 30 A HA -0.037 4.302 4.320 0.032 0.000 0.220 30 A C 2.232 179.705 177.584 -0.186 0.000 1.170 30 A CA 1.945 53.793 52.037 -0.315 0.000 0.636 30 A CB -0.267 18.209 19.000 -0.873 0.000 0.810 30 A HN 0.310 nan 8.150 nan 0.000 0.448 31 E N -0.172 119.936 120.200 -0.152 0.000 2.072 31 E HA -0.108 4.261 4.350 0.032 0.000 0.190 31 E C 2.052 178.544 176.600 -0.180 0.000 0.982 31 E CA 0.679 56.984 56.400 -0.158 0.000 0.803 31 E CB -0.312 29.297 29.700 -0.151 0.000 0.755 31 E HN 0.552 nan 8.360 nan 0.000 0.453 32 I N 0.943 121.391 120.570 -0.203 0.000 2.208 32 I HA -0.232 3.958 4.170 0.032 0.000 0.245 32 I C 2.480 178.499 176.117 -0.164 0.000 1.097 32 I CA 0.915 62.044 61.300 -0.286 0.000 1.363 32 I CB -0.963 36.818 38.000 -0.366 0.000 1.051 32 I HN -0.049 nan 8.210 nan 0.000 0.413 33 V N 0.807 120.662 119.914 -0.099 0.000 2.295 33 V HA -0.274 3.865 4.120 0.032 0.000 0.246 33 V C 2.738 178.813 176.094 -0.031 0.000 1.049 33 V CA 1.957 64.232 62.300 -0.041 0.000 1.024 33 V CB -0.797 31.006 31.823 -0.034 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 R N -0.020 120.447 120.500 -0.054 0.000 2.112 34 R HA -0.212 4.147 4.340 0.032 0.000 0.242 34 R C 2.319 178.613 176.300 -0.010 0.000 1.137 34 R CA 2.108 58.190 56.100 -0.030 0.000 0.944 34 R CB -0.461 29.801 30.300 -0.063 0.000 0.857 34 R HN 0.455 nan 8.270 nan 0.000 0.435 35 L N 0.529 121.705 121.223 -0.078 0.000 2.042 35 L HA -0.214 4.145 4.340 0.032 0.000 0.210 35 L C 2.399 179.341 176.870 0.120 0.000 1.076 35 L CA 1.259 56.076 54.840 -0.039 0.000 0.749 35 L CB -0.341 41.631 42.059 -0.144 0.000 0.893 35 L HN 0.312 nan 8.230 nan 0.000 0.432 36 L N -0.689 120.583 121.223 0.082 0.000 2.552 36 L HA -0.019 4.340 4.340 0.032 0.000 0.227 36 L C 2.679 179.627 176.870 0.129 0.000 1.146 36 L CA 0.268 55.194 54.840 0.144 0.000 0.858 36 L CB -0.534 41.597 42.059 0.120 0.000 0.969 36 L HN 0.209 nan 8.230 nan 0.000 0.451 37 A N 0.330 123.205 122.820 0.093 0.000 2.032 37 A HA -0.177 4.162 4.320 0.032 0.000 0.221 37 A C 1.507 179.132 177.584 0.069 0.000 1.165 37 A CA 1.638 53.717 52.037 0.071 0.000 0.645 37 A CB -0.232 18.802 19.000 0.057 0.000 0.807 37 A HN 0.497 nan 8.150 nan 0.000 0.453 38 N N -1.258 117.490 118.700 0.080 0.000 2.305 38 N HA 0.043 4.802 4.740 0.032 0.000 0.248 38 N C -0.629 174.876 175.510 -0.007 0.000 1.290 38 N CA -0.225 52.839 53.050 0.023 0.000 0.873 38 N CB 0.135 38.613 38.487 -0.016 0.000 1.261 38 N HN 0.531 nan 8.380 nan 0.000 0.504 39 H N 3.644 122.687 119.070 -0.045 0.000 2.955 39 H HA 0.101 4.677 4.556 0.032 0.000 0.290 39 H C -1.256 173.972 175.328 -0.166 0.000 1.047 39 H CA -0.778 55.200 56.048 -0.117 0.000 1.484 39 H CB 1.394 31.101 29.762 -0.091 0.000 1.501 39 H HN 0.066 nan 8.280 nan 0.000 0.521 40 P HA -0.151 nan 4.420 nan 0.000 0.221 40 P C 0.462 177.525 177.300 -0.395 0.000 1.145 40 P CA 1.388 64.256 63.100 -0.386 0.000 0.795 40 P CB 0.519 31.857 31.700 -0.602 0.000 0.775 41 H N -3.087 116.113 119.070 0.217 0.000 3.170 41 H HA 0.269 4.845 4.556 0.033 0.000 0.264 41 H C 0.077 175.641 175.328 0.394 0.000 1.113 41 H CA -0.258 55.917 56.048 0.211 0.000 1.194 41 H CB 0.374 30.160 29.762 0.041 0.000 1.553 41 H HN 0.079 nan 8.280 nan 0.000 0.538 42 F N 1.653 121.609 119.950 0.008 0.000 2.482 42 F HA 0.480 5.027 4.527 0.033 0.000 0.331 42 F C 0.288 176.034 175.800 -0.091 0.000 1.115 42 F CA -1.353 56.498 58.000 -0.248 0.000 0.955 42 F CB 1.926 40.513 39.000 -0.687 0.000 1.136 42 F HN -0.101 nan 8.300 nan 0.000 0.452 43 Q N 1.973 121.845 119.800 0.121 0.000 2.323 43 Q HA 0.559 4.918 4.340 0.032 0.000 0.271 43 Q C -1.676 174.354 176.000 0.051 0.000 1.048 43 Q CA -0.673 55.180 55.803 0.083 0.000 0.792 43 Q CB 2.829 31.607 28.738 0.067 0.000 1.280 43 Q HN 0.480 nan 8.270 nan 0.000 0.441 44 V N 3.768 123.717 119.914 0.057 0.000 2.439 44 V HA 0.085 4.225 4.120 0.032 0.000 0.271 44 V C 1.137 177.245 176.094 0.023 0.000 1.040 44 V CA 0.878 63.207 62.300 0.047 0.000 1.002 44 V CB 0.716 32.574 31.823 0.058 0.000 1.000 44 V HN 1.033 nan 8.190 nan 0.000 0.477 45 T N 2.259 116.816 114.554 0.005 0.000 2.971 45 T HA 0.340 4.709 4.350 0.032 0.000 0.252 45 T C -0.043 174.641 174.700 -0.027 0.000 1.022 45 T CA -0.019 62.074 62.100 -0.011 0.000 0.980 45 T CB 0.327 69.181 68.868 -0.022 0.000 1.044 45 T HN 0.299 nan 8.240 nan 0.000 0.501 46 L N 0.521 121.728 121.223 -0.026 0.000 2.393 46 L HA 0.848 5.208 4.340 0.032 0.000 0.260 46 L C -1.846 175.017 176.870 -0.011 0.000 1.002 46 L CA -1.149 53.661 54.840 -0.049 0.000 0.818 46 L CB 2.342 44.335 42.059 -0.111 0.000 1.369 46 L HN 0.202 nan 8.230 nan 0.000 0.412 47 M N 2.452 122.044 119.600 -0.014 0.000 2.307 47 M HA 0.282 4.782 4.480 0.032 0.000 0.279 47 M C -1.276 175.039 176.300 0.024 0.000 1.080 47 M CA -0.293 55.022 55.300 0.025 0.000 0.964 47 M CB 2.409 35.030 32.600 0.035 0.000 1.825 47 M HN 0.594 nan 8.290 nan 0.000 0.489 48 T N 2.076 116.662 114.554 0.054 0.000 2.859 48 T HA 0.827 5.196 4.350 0.032 0.000 0.281 48 T C -0.483 174.253 174.700 0.060 0.000 1.005 48 T CA -0.352 61.783 62.100 0.058 0.000 1.025 48 T CB 1.451 70.376 68.868 0.095 0.000 0.977 48 T HN 0.705 nan 8.240 nan 0.000 0.458 49 A N 3.010 125.856 122.820 0.044 0.000 3.208 49 A HA 0.303 4.642 4.320 0.032 0.000 0.252 49 A C 0.880 178.477 177.584 0.023 0.000 1.225 49 A CA -0.524 51.535 52.037 0.037 0.000 0.980 49 A CB 0.039 19.060 19.000 0.034 0.000 1.414 49 A HN 0.781 nan 8.150 nan 0.000 0.721 50 D N 1.239 121.655 120.400 0.027 0.000 2.160 50 D HA -0.264 4.395 4.640 0.032 0.000 0.189 50 D C 1.649 177.953 176.300 0.008 0.000 1.003 50 D CA 2.057 56.068 54.000 0.019 0.000 0.846 50 D CB 0.078 40.892 40.800 0.024 0.000 0.949 50 D HN 0.616 nan 8.370 nan 0.000 0.446 51 R N 0.625 121.128 120.500 0.005 0.000 2.211 51 R HA -0.073 4.286 4.340 0.032 0.000 0.240 51 R C 1.471 177.763 176.300 -0.013 0.000 1.144 51 R CA 1.014 57.111 56.100 -0.005 0.000 0.992 51 R CB -0.110 30.184 30.300 -0.010 0.000 0.869 51 R HN 0.244 nan 8.270 nan 0.000 0.462 52 K N -0.435 119.958 120.400 -0.011 0.000 2.592 52 K HA 0.348 4.687 4.320 0.032 0.000 0.203 52 K C -0.561 176.033 176.600 -0.011 0.000 1.070 52 K CA -0.168 56.108 56.287 -0.019 0.000 1.062 52 K CB 1.534 34.014 32.500 -0.034 0.000 0.814 52 K HN 0.080 nan 8.250 nan 0.000 0.502 53 A N 0.513 123.331 122.820 -0.004 0.000 2.462 53 A HA 0.462 4.801 4.320 0.032 0.000 0.243 53 A C 1.235 178.816 177.584 -0.006 0.000 1.076 53 A CA 1.042 53.078 52.037 -0.002 0.000 0.773 53 A CB -0.193 18.808 19.000 0.001 0.000 1.010 53 A HN 0.586 nan 8.150 nan 0.000 0.493 54 G N 0.653 109.449 108.800 -0.007 0.000 2.141 54 G HA2 -0.160 3.819 3.960 0.032 0.000 0.231 54 G HA3 -0.160 3.819 3.960 0.032 0.000 0.231 54 G C -0.027 174.867 174.900 -0.010 0.000 0.984 54 G CA 0.477 45.572 45.100 -0.008 0.000 0.660 54 G HN 0.958 nan 8.290 nan 0.000 0.525 55 Q N -0.353 119.441 119.800 -0.010 0.000 2.458 55 Q HA 0.674 5.034 4.340 0.032 0.000 0.282 55 Q C -0.243 175.752 176.000 -0.008 0.000 1.106 55 Q CA -0.440 55.356 55.803 -0.013 0.000 0.814 55 Q CB 1.972 30.697 28.738 -0.022 0.000 1.425 55 Q HN 0.269 nan 8.270 nan 0.000 0.437 56 S N 0.563 116.258 115.700 -0.008 0.000 2.565 56 S HA 0.119 4.608 4.470 0.032 0.000 0.274 56 S C 0.821 175.423 174.600 0.004 0.000 1.309 56 S CA -0.400 57.799 58.200 -0.002 0.000 1.043 56 S CB 0.722 63.920 63.200 -0.003 0.000 0.939 56 S HN 0.746 nan 8.310 nan 0.000 0.504 57 M N 4.218 123.830 119.600 0.019 0.000 2.144 57 M HA -0.102 4.397 4.480 0.032 0.000 0.260 57 M C 1.573 177.903 176.300 0.051 0.000 1.067 57 M CA 1.924 57.254 55.300 0.050 0.000 1.095 57 M CB -0.833 31.802 32.600 0.058 0.000 1.365 57 M HN 0.880 nan 8.290 nan 0.000 0.406 58 E N -0.537 119.676 120.200 0.021 0.000 2.031 58 E HA -0.195 4.174 4.350 0.032 0.000 0.193 58 E C 1.897 178.500 176.600 0.006 0.000 0.994 58 E CA 1.826 58.234 56.400 0.013 0.000 0.800 58 E CB -0.418 29.283 29.700 0.002 0.000 0.752 58 E HN 0.762 nan 8.360 nan 0.000 0.447 59 S N 0.540 116.233 115.700 -0.011 0.000 2.423 59 S HA -0.171 4.319 4.470 0.032 0.000 0.238 59 S C 2.058 176.615 174.600 -0.071 0.000 1.028 59 S CA 1.403 59.586 58.200 -0.029 0.000 1.000 59 S CB -0.441 62.742 63.200 -0.029 0.000 0.797 59 S HN 0.061 nan 8.310 nan 0.000 0.487 60 V N -1.096 118.753 119.914 -0.107 0.000 2.492 60 V HA 0.312 4.451 4.120 0.032 0.000 0.241 60 V C 0.309 176.136 176.094 -0.444 0.000 1.041 60 V CA 0.709 62.836 62.300 -0.287 0.000 1.057 60 V CB -0.527 31.119 31.823 -0.295 0.000 0.711 60 V HN 0.499 nan 8.190 nan 0.000 0.468 61 F N 0.238 120.190 119.950 0.003 0.000 2.564 61 F HA 0.443 4.989 4.527 0.032 0.000 0.361 61 F C -1.923 173.817 175.800 -0.100 0.000 1.161 61 F CA -2.598 55.406 58.000 0.006 0.000 1.198 61 F CB 1.070 40.029 39.000 -0.070 0.000 1.424 61 F HN 0.028 nan 8.300 nan 0.000 0.517 62 P HA -0.243 nan 4.420 nan 0.000 0.217 62 P C 1.834 179.182 177.300 0.080 0.000 1.148 62 P CA 1.671 64.825 63.100 0.090 0.000 0.828 62 P CB -0.179 31.583 31.700 0.102 0.000 0.783 63 H N -0.716 118.429 119.070 0.124 0.000 2.518 63 H HA -0.040 4.536 4.556 0.033 0.000 0.292 63 H C 1.316 176.679 175.328 0.059 0.000 1.068 63 H CA 0.830 56.924 56.048 0.077 0.000 1.275 63 H CB -1.165 28.635 29.762 0.063 0.000 1.375 63 H HN 0.215 nan 8.280 nan 0.000 0.563 64 L N 1.584 122.567 121.223 -0.400 0.000 2.612 64 L HA 0.066 4.425 4.340 0.032 0.000 0.230 64 L C 2.607 179.428 176.870 -0.082 0.000 1.140 64 L CA 0.274 54.962 54.840 -0.253 0.000 0.896 64 L CB -0.124 41.753 42.059 -0.302 0.000 1.065 64 L HN 0.208 nan 8.230 nan 0.000 0.447 65 R N 1.752 122.229 120.500 -0.039 0.000 2.119 65 R HA -0.219 4.140 4.340 0.032 0.000 0.246 65 R C 2.025 178.324 176.300 -0.001 0.000 1.146 65 R CA 1.957 58.052 56.100 -0.008 0.000 0.962 65 R CB -0.873 29.433 30.300 0.010 0.000 0.863 65 R HN 0.194 nan 8.270 nan 0.000 0.442 66 A N 0.240 123.062 122.820 0.005 0.000 2.178 66 A HA -0.063 4.277 4.320 0.032 0.000 0.218 66 A C 0.721 178.308 177.584 0.006 0.000 1.157 66 A CA 0.784 52.827 52.037 0.009 0.000 0.689 66 A CB -0.285 18.725 19.000 0.017 0.000 0.787 66 A HN 0.570 nan 8.150 nan 0.000 0.465 67 Q N 0.156 119.955 119.800 -0.001 0.000 2.274 67 Q HA 0.301 4.660 4.340 0.032 0.000 0.256 67 Q C -1.033 174.968 176.000 0.001 0.000 0.927 67 Q CA -0.574 55.229 55.803 0.000 0.000 0.939 67 Q CB 0.997 29.732 28.738 -0.006 0.000 1.201 67 Q HN 0.054 nan 8.270 nan 0.000 0.426 68 K N 3.242 123.645 120.400 0.006 0.000 2.262 68 K HA 0.314 4.653 4.320 0.032 0.000 0.288 68 K C -0.749 175.855 176.600 0.007 0.000 1.090 68 K CA 0.213 56.504 56.287 0.006 0.000 0.918 68 K CB 0.100 32.605 32.500 0.008 0.000 1.139 68 K HN 0.389 nan 8.250 nan 0.000 0.462 69 L N 3.835 125.062 121.223 0.005 0.000 2.333 69 L HA 0.566 4.925 4.340 0.032 0.000 0.269 69 L C -1.944 174.929 176.870 0.005 0.000 1.010 69 L CA -2.438 52.407 54.840 0.007 0.000 0.818 69 L CB 1.546 43.610 42.059 0.009 0.000 1.306 69 L HN 0.356 nan 8.230 nan 0.000 0.430 70 P HA 0.057 nan 4.420 nan 0.000 0.268 70 P C -0.311 176.989 177.300 -0.000 0.000 1.205 70 P CA -0.172 62.927 63.100 -0.002 0.000 0.771 70 P CB 0.599 32.294 31.700 -0.008 0.000 0.858 71 T N 2.940 117.491 114.554 -0.005 0.000 2.940 71 T HA 0.125 4.494 4.350 0.032 0.000 0.309 71 T C 0.312 175.009 174.700 -0.004 0.000 1.056 71 T CA -0.426 61.672 62.100 -0.003 0.000 1.137 71 T CB -0.188 68.676 68.868 -0.007 0.000 0.976 71 T HN 0.166 nan 8.240 nan 0.000 0.547 72 L N 5.317 126.542 121.223 0.002 0.000 2.513 72 L HA 0.278 4.637 4.340 0.032 0.000 0.272 72 L C 0.426 177.294 176.870 -0.003 0.000 1.187 72 L CA -0.326 54.517 54.840 0.005 0.000 0.895 72 L CB 0.250 42.316 42.059 0.012 0.000 1.147 72 L HN 0.504 nan 8.230 nan 0.000 0.483 73 V N 0.468 120.377 119.914 -0.007 0.000 2.815 73 V HA 0.559 4.698 4.120 0.032 0.000 0.314 73 V C 0.074 176.167 176.094 -0.002 0.000 1.064 73 V CA -0.778 61.513 62.300 -0.016 0.000 0.952 73 V CB 1.816 33.614 31.823 -0.043 0.000 1.020 73 V HN 0.710 nan 8.190 nan 0.000 0.439 74 S N 1.749 117.450 115.700 0.002 0.000 2.565 74 S HA 0.294 4.784 4.470 0.032 0.000 0.276 74 S C 1.061 175.683 174.600 0.037 0.000 1.326 74 S CA -0.031 58.181 58.200 0.020 0.000 1.045 74 S CB 1.314 64.524 63.200 0.017 0.000 0.918 74 S HN 0.885 nan 8.310 nan 0.000 0.505 75 V N 5.651 125.610 119.914 0.075 0.000 2.380 75 V HA -0.172 3.967 4.120 0.032 0.000 0.251 75 V C 2.392 178.566 176.094 0.133 0.000 1.063 75 V CA 1.708 64.096 62.300 0.146 0.000 1.055 75 V CB -0.718 31.195 31.823 0.150 0.000 0.657 75 V HN 0.758 nan 8.190 nan 0.000 0.455 76 K N 0.119 120.566 120.400 0.078 0.000 2.026 76 K HA -0.140 4.199 4.320 0.032 0.000 0.208 76 K C 1.471 178.098 176.600 0.045 0.000 1.048 76 K CA 1.394 57.718 56.287 0.061 0.000 0.929 76 K CB -0.653 31.870 32.500 0.038 0.000 0.713 76 K HN 0.487 nan 8.250 nan 0.000 0.439 77 D N 0.654 121.066 120.400 0.020 0.000 2.325 77 D HA 0.098 4.757 4.640 0.032 0.000 0.234 77 D C -0.299 175.974 176.300 -0.045 0.000 1.122 77 D CA 0.129 54.125 54.000 -0.007 0.000 0.850 77 D CB 0.242 41.035 40.800 -0.012 0.000 0.921 77 D HN 0.063 nan 8.370 nan 0.000 0.513 78 A N 0.970 123.754 122.820 -0.061 0.000 2.287 78 A HA 0.243 4.582 4.320 0.032 0.000 0.317 78 A C -0.418 176.969 177.584 -0.329 0.000 1.220 78 A CA -0.683 51.212 52.037 -0.236 0.000 0.835 78 A CB 1.435 20.231 19.000 -0.340 0.000 1.180 78 A HN -0.101 nan 8.150 nan 0.000 0.500 79 D N 2.659 122.863 120.400 -0.327 0.000 2.274 79 D HA 0.349 5.008 4.640 0.032 0.000 0.239 79 D C -0.815 175.283 176.300 -0.337 0.000 1.104 79 D CA -0.220 53.661 54.000 -0.197 0.000 0.840 79 D CB 0.526 41.276 40.800 -0.084 0.000 1.100 79 D HN 0.357 nan 8.370 nan 0.000 0.477 80 F N 2.124 122.062 119.950 -0.019 0.000 2.949 80 F HA 0.069 4.615 4.527 0.032 0.000 0.291 80 F C 1.924 177.704 175.800 -0.033 0.000 1.214 80 F CA -0.306 57.678 58.000 -0.028 0.000 1.381 80 F CB -0.063 38.918 39.000 -0.031 0.000 1.066 80 F HN 0.249 nan 8.300 nan 0.000 0.520 81 S N -2.854 112.875 115.700 0.048 0.000 2.526 81 S HA -0.050 4.439 4.470 0.032 0.000 0.220 81 S C 1.900 176.495 174.600 -0.007 0.000 1.017 81 S CA 0.522 58.738 58.200 0.027 0.000 0.930 81 S CB -0.326 62.885 63.200 0.018 0.000 0.856 81 S HN 0.371 nan 8.310 nan 0.000 0.497 82 T N 1.044 115.576 114.554 -0.037 0.000 2.978 82 T HA 0.230 4.599 4.350 0.032 0.000 0.262 82 T C 0.590 175.263 174.700 -0.046 0.000 1.063 82 T CA 0.482 62.554 62.100 -0.047 0.000 1.140 82 T CB -0.349 68.476 68.868 -0.071 0.000 0.886 82 T HN 0.183 nan 8.240 nan 0.000 0.470 83 V N 2.137 122.024 119.914 -0.045 0.000 2.716 83 V HA 0.359 4.499 4.120 0.032 0.000 0.304 83 V C 1.076 177.146 176.094 -0.040 0.000 1.053 83 V CA -0.567 61.706 62.300 -0.045 0.000 0.984 83 V CB 1.720 33.523 31.823 -0.034 0.000 1.021 83 V HN 0.300 nan 8.190 nan 0.000 0.467 84 D N 0.892 121.240 120.400 -0.086 0.000 2.355 84 D HA 0.317 4.976 4.640 0.032 0.000 0.206 84 D C 0.276 176.492 176.300 -0.140 0.000 1.010 84 D CA 0.869 54.807 54.000 -0.103 0.000 0.875 84 D CB 1.219 41.942 40.800 -0.128 0.000 0.966 84 D HN 0.701 nan 8.370 nan 0.000 0.512 85 A N -0.211 122.498 122.820 -0.186 0.000 2.587 85 A HA 0.620 4.959 4.320 0.032 0.000 0.293 85 A C -1.497 175.946 177.584 -0.235 0.000 1.087 85 A CA -0.486 51.403 52.037 -0.247 0.000 0.692 85 A CB 2.052 20.820 19.000 -0.387 0.000 1.291 85 A HN -0.103 nan 8.150 nan 0.000 0.407 86 V N 0.832 120.589 119.914 -0.262 0.000 2.760 86 V HA 0.571 4.711 4.120 0.032 0.000 0.309 86 V C -1.582 174.355 176.094 -0.262 0.000 1.077 86 V CA -0.365 61.830 62.300 -0.175 0.000 0.910 86 V CB 1.743 33.561 31.823 -0.009 0.000 1.008 86 V HN 0.729 nan 8.190 nan 0.000 0.424 87 F N 3.025 122.989 119.950 0.023 0.000 2.420 87 F HA 0.537 5.084 4.527 0.034 0.000 0.342 87 F C 0.336 176.159 175.800 0.039 0.000 1.113 87 F CA -0.634 57.379 58.000 0.022 0.000 1.059 87 F CB 1.298 40.310 39.000 0.020 0.000 1.128 87 F HN 0.347 nan 8.300 nan 0.000 0.475 88 C N 2.706 122.143 119.300 0.229 0.000 2.293 88 C HA 0.395 4.874 4.460 0.032 0.000 0.323 88 C C 0.263 175.338 174.990 0.142 0.000 1.240 88 C CA -0.998 58.112 59.018 0.154 0.000 1.497 88 C CB -0.224 27.581 27.740 0.108 0.000 2.171 88 C HN 0.932 nan 8.230 nan 0.000 0.465 89 C N 3.278 122.651 119.300 0.122 0.000 2.638 89 C HA 0.311 4.791 4.460 0.032 0.000 0.282 89 C C 0.624 175.665 174.990 0.086 0.000 1.473 89 C CA -0.481 58.595 59.018 0.097 0.000 1.781 89 C CB -2.064 25.725 27.740 0.082 0.000 2.780 89 C HN 0.812 nan 8.230 nan 0.000 0.531 90 L N 1.734 123.008 121.223 0.085 0.000 2.464 90 L HA 0.306 4.666 4.340 0.032 0.000 0.264 90 L C -2.018 174.893 176.870 0.068 0.000 1.199 90 L CA -1.275 53.607 54.840 0.069 0.000 0.818 90 L CB -0.011 42.083 42.059 0.059 0.000 1.102 90 L HN -0.020 nan 8.230 nan 0.000 0.473 91 P HA 0.030 nan 4.420 nan 0.000 0.272 91 P C -0.859 176.479 177.300 0.064 0.000 1.223 91 P CA -0.230 62.907 63.100 0.061 0.000 0.784 91 P CB 0.329 32.050 31.700 0.035 0.000 0.923 92 H N 1.293 120.370 119.070 0.012 0.000 2.897 92 H HA 0.331 4.907 4.556 0.032 0.000 0.347 92 H C 1.445 176.764 175.328 -0.014 0.000 1.068 92 H CA 1.573 57.611 56.048 -0.017 0.000 1.426 92 H CB -0.268 29.483 29.762 -0.017 0.000 1.410 92 H HN 0.712 nan 8.280 nan 0.000 0.597 93 G N 2.986 111.325 108.800 -0.768 0.000 2.175 93 G HA2 -0.323 3.656 3.960 0.032 0.000 0.244 93 G HA3 -0.323 3.656 3.960 0.032 0.000 0.244 93 G C 0.961 175.719 174.900 -0.236 0.000 0.982 93 G CA 1.059 45.811 45.100 -0.580 0.000 0.641 93 G HN 1.146 nan 8.290 nan 0.000 0.527 94 T N -4.650 109.812 114.554 -0.153 0.000 2.958 94 T HA 0.253 4.623 4.350 0.032 0.000 0.256 94 T C 1.947 176.619 174.700 -0.047 0.000 0.983 94 T CA 1.659 63.714 62.100 -0.076 0.000 0.924 94 T CB 0.207 69.052 68.868 -0.039 0.000 1.136 94 T HN 0.107 nan 8.240 nan 0.000 0.506 95 T N 2.768 117.295 114.554 -0.045 0.000 2.770 95 T HA -0.057 4.312 4.350 0.032 0.000 0.263 95 T C 2.005 176.707 174.700 0.004 0.000 1.039 95 T CA 1.518 63.618 62.100 -0.001 0.000 1.142 95 T CB -0.329 68.560 68.868 0.034 0.000 0.868 95 T HN 0.475 nan 8.240 nan 0.000 0.435 96 Q N 0.645 120.393 119.800 -0.087 0.000 2.133 96 Q HA -0.170 4.189 4.340 0.032 0.000 0.208 96 Q C 2.420 178.425 176.000 0.008 0.000 0.991 96 Q CA 1.217 56.969 55.803 -0.084 0.000 0.867 96 Q CB -0.133 28.430 28.738 -0.291 0.000 0.911 96 Q HN 0.452 nan 8.270 nan 0.000 0.417 97 E N 0.437 120.624 120.200 -0.021 0.000 2.106 97 E HA -0.116 4.253 4.350 0.032 0.000 0.192 97 E C 2.030 178.626 176.600 -0.006 0.000 0.984 97 E CA 0.796 57.191 56.400 -0.008 0.000 0.806 97 E CB -0.038 29.652 29.700 -0.016 0.000 0.750 97 E HN 0.441 nan 8.360 nan 0.000 0.458 98 I N 0.799 121.363 120.570 -0.010 0.000 2.193 98 I HA -0.207 3.982 4.170 0.032 0.000 0.240 98 I C 2.376 178.449 176.117 -0.073 0.000 1.084 98 I CA 0.843 62.120 61.300 -0.039 0.000 1.365 98 I CB -0.213 37.769 38.000 -0.030 0.000 1.064 98 I HN 0.014 nan 8.210 nan 0.000 0.410 99 I N 0.804 121.361 120.570 -0.022 0.000 2.850 99 I HA -0.264 3.925 4.170 0.032 0.000 0.266 99 I C 2.471 178.567 176.117 -0.036 0.000 1.257 99 I CA 0.992 62.268 61.300 -0.040 0.000 1.465 99 I CB -0.352 37.687 38.000 0.064 0.000 1.091 99 I HN 0.246 nan 8.210 nan 0.000 0.467 100 K N 1.206 121.610 120.400 0.006 0.000 2.057 100 K HA -0.127 4.213 4.320 0.032 0.000 0.206 100 K C 0.745 177.325 176.600 -0.033 0.000 1.050 100 K CA 1.116 57.410 56.287 0.012 0.000 0.935 100 K CB 0.272 32.788 32.500 0.028 0.000 0.715 100 K HN 0.105 nan 8.250 nan 0.000 0.439 101 E N 1.289 121.454 120.200 -0.057 0.000 2.462 101 E HA 0.157 4.526 4.350 0.032 0.000 0.255 101 E C -0.809 175.719 176.600 -0.120 0.000 1.311 101 E CA 0.002 56.362 56.400 -0.067 0.000 1.629 101 E CB 0.196 29.870 29.700 -0.043 0.000 1.510 101 E HN 0.272 nan 8.360 nan 0.000 0.438 102 L N 1.870 123.004 121.223 -0.147 0.000 2.334 102 L HA 0.439 4.798 4.340 0.032 0.000 0.273 102 L C -1.982 174.816 176.870 -0.119 0.000 1.013 102 L CA -2.177 52.540 54.840 -0.205 0.000 0.816 102 L CB 1.552 43.438 42.059 -0.288 0.000 1.278 102 L HN -0.058 nan 8.230 nan 0.000 0.431 103 P HA 0.021 nan 4.420 nan 0.000 0.271 103 P C 0.736 178.003 177.300 -0.055 0.000 1.233 103 P CA -0.228 62.846 63.100 -0.043 0.000 0.764 103 P CB 0.977 32.675 31.700 -0.003 0.000 0.825 104 T N 0.279 114.802 114.554 -0.052 0.000 2.918 104 T HA -0.200 4.170 4.350 0.032 0.000 0.271 104 T C 1.511 176.180 174.700 -0.051 0.000 1.104 104 T CA 1.104 63.169 62.100 -0.057 0.000 1.114 104 T CB -0.619 68.221 68.868 -0.048 0.000 0.855 104 T HN 0.393 nan 8.240 nan 0.000 0.518 105 A N 0.446 123.243 122.820 -0.038 0.000 2.255 105 A HA 0.489 4.829 4.320 0.032 0.000 0.206 105 A C 0.799 178.358 177.584 -0.042 0.000 1.193 105 A CA 0.044 52.061 52.037 -0.033 0.000 0.794 105 A CB -0.542 18.446 19.000 -0.020 0.000 0.794 105 A HN 0.630 nan 8.150 nan 0.000 0.481 106 L N -0.212 120.978 121.223 -0.056 0.000 2.329 106 L HA 0.413 4.772 4.340 0.032 0.000 0.279 106 L C -0.123 176.688 176.870 -0.097 0.000 1.014 106 L CA -0.871 53.926 54.840 -0.072 0.000 0.814 106 L CB 1.894 43.911 42.059 -0.070 0.000 1.257 106 L HN -0.005 nan 8.230 nan 0.000 0.424 107 K N 3.011 123.340 120.400 -0.118 0.000 2.172 107 K HA 0.641 4.981 4.320 0.032 0.000 0.276 107 K C -1.015 175.486 176.600 -0.166 0.000 1.013 107 K CA -0.015 56.194 56.287 -0.128 0.000 0.913 107 K CB 0.923 33.346 32.500 -0.129 0.000 1.055 107 K HN 0.354 nan 8.250 nan 0.000 0.461 108 I N 2.857 123.335 120.570 -0.153 0.000 2.608 108 I HA 0.395 4.584 4.170 0.032 0.000 0.295 108 I C -1.018 175.023 176.117 -0.126 0.000 1.049 108 I CA -1.297 59.907 61.300 -0.160 0.000 1.063 108 I CB 2.232 40.143 38.000 -0.150 0.000 1.248 108 I HN 0.128 nan 8.210 nan 0.000 0.424 109 V N 3.407 123.260 119.914 -0.102 0.000 2.447 109 V HA 0.246 4.385 4.120 0.032 0.000 0.292 109 V C -0.996 175.155 176.094 0.096 0.000 1.021 109 V CA -0.467 61.841 62.300 0.012 0.000 0.850 109 V CB 1.801 33.679 31.823 0.092 0.000 1.005 109 V HN 0.710 nan 8.190 nan 0.000 0.426 110 D N 4.032 124.489 120.400 0.094 0.000 2.274 110 D HA 0.421 5.080 4.640 0.032 0.000 0.239 110 D C 0.338 176.726 176.300 0.146 0.000 1.104 110 D CA -0.328 53.756 54.000 0.140 0.000 0.840 110 D CB 1.861 42.778 40.800 0.195 0.000 1.100 110 D HN 0.297 nan 8.370 nan 0.000 0.477 111 L N 2.722 124.028 121.223 0.138 0.000 2.611 111 L HA 0.177 4.536 4.340 0.032 0.000 0.229 111 L C 1.130 178.064 176.870 0.107 0.000 1.137 111 L CA 0.019 54.922 54.840 0.104 0.000 0.901 111 L CB -0.701 41.405 42.059 0.078 0.000 1.098 111 L HN 0.420 nan 8.230 nan 0.000 0.456 112 S N -0.913 114.863 115.700 0.126 0.000 2.646 112 S HA 0.557 5.046 4.470 0.032 0.000 0.273 112 S C 1.284 175.951 174.600 0.113 0.000 1.168 112 S CA -0.024 58.247 58.200 0.117 0.000 1.013 112 S CB 1.272 64.540 63.200 0.114 0.000 1.098 112 S HN 0.067 nan 8.310 nan 0.000 0.544 113 A N -0.232 122.627 122.820 0.064 0.000 2.147 113 A HA 0.181 4.521 4.320 0.032 0.000 0.211 113 A C 1.338 178.911 177.584 -0.017 0.000 1.160 113 A CA 0.435 52.490 52.037 0.030 0.000 0.781 113 A CB -0.804 18.152 19.000 -0.074 0.000 0.842 113 A HN 0.778 nan 8.150 nan 0.000 0.475 114 D N -0.743 119.619 120.400 -0.063 0.000 2.357 114 D HA -0.135 4.524 4.640 0.032 0.000 0.216 114 D C 0.347 176.260 176.300 -0.645 0.000 0.973 114 D CA 1.277 55.075 54.000 -0.336 0.000 0.912 114 D CB -0.193 40.338 40.800 -0.449 0.000 0.900 114 D HN 0.539 nan 8.370 nan 0.000 0.501 115 F N -1.080 118.901 119.950 0.053 0.000 2.856 115 F HA 0.277 4.823 4.527 0.032 0.000 0.338 115 F C 1.762 177.642 175.800 0.132 0.000 1.100 115 F CA -0.540 57.514 58.000 0.089 0.000 1.150 115 F CB 0.380 39.421 39.000 0.068 0.000 1.101 115 F HN -0.249 nan 8.300 nan 0.000 0.548 116 R N -0.083 120.577 120.500 0.266 0.000 2.073 116 R HA -0.050 4.310 4.340 0.032 0.000 0.234 116 R C -0.111 176.236 176.300 0.077 0.000 1.134 116 R CA 0.967 57.212 56.100 0.241 0.000 0.952 116 R CB -0.326 30.123 30.300 0.248 0.000 0.850 116 R HN -0.004 nan 8.270 nan 0.000 0.433 117 L N 1.511 122.803 121.223 0.116 0.000 2.276 117 L HA 0.187 4.546 4.340 0.032 0.000 0.286 117 L C 1.519 178.459 176.870 0.117 0.000 1.061 117 L CA 0.216 55.105 54.840 0.081 0.000 0.807 117 L CB 1.371 43.515 42.059 0.142 0.000 1.177 117 L HN 0.124 nan 8.230 nan 0.000 0.429 118 R N 2.008 122.544 120.500 0.059 0.000 2.093 118 R HA -0.017 4.342 4.340 0.032 0.000 0.224 118 R C 0.675 177.010 176.300 0.057 0.000 1.101 118 R CA 0.454 56.590 56.100 0.059 0.000 0.979 118 R CB -0.093 30.223 30.300 0.027 0.000 0.877 118 R HN 0.592 nan 8.270 nan 0.000 0.441 119 N N 2.018 120.761 118.700 0.070 0.000 2.406 119 N HA -0.033 4.726 4.740 0.032 0.000 0.265 119 N C 0.978 176.572 175.510 0.139 0.000 1.203 119 N CA -0.041 53.059 53.050 0.082 0.000 0.945 119 N CB 0.658 39.195 38.487 0.083 0.000 1.165 119 N HN 0.190 nan 8.380 nan 0.000 0.485 120 I N 3.087 123.710 120.570 0.089 0.000 2.194 120 I HA -0.285 3.904 4.170 0.032 0.000 0.246 120 I C 2.207 178.460 176.117 0.227 0.000 1.093 120 I CA 1.062 62.433 61.300 0.117 0.000 1.355 120 I CB -1.715 36.269 38.000 -0.026 0.000 1.046 120 I HN 0.554 nan 8.210 nan 0.000 0.413 121 A N 0.696 123.614 122.820 0.162 0.000 1.877 121 A HA -0.217 4.122 4.320 0.032 0.000 0.216 121 A C 2.248 179.962 177.584 0.216 0.000 1.186 121 A CA 1.653 53.788 52.037 0.163 0.000 0.620 121 A CB -0.725 18.340 19.000 0.108 0.000 0.822 121 A HN 0.492 nan 8.150 nan 0.000 0.443 122 E N -1.699 118.642 120.200 0.236 0.000 2.160 122 E HA -0.246 4.124 4.350 0.032 0.000 0.195 122 E C 1.792 178.627 176.600 0.393 0.000 0.991 122 E CA 1.478 58.065 56.400 0.312 0.000 0.810 122 E CB -0.336 29.523 29.700 0.265 0.000 0.742 122 E HN 0.810 nan 8.360 nan 0.000 0.466 123 Y N 2.044 122.529 120.300 0.308 0.000 2.070 123 Y HA -0.247 4.322 4.550 0.032 0.000 0.280 123 Y C 1.965 178.130 175.900 0.441 0.000 1.148 123 Y CA 2.011 60.372 58.100 0.435 0.000 1.125 123 Y CB -0.051 38.618 38.460 0.349 0.000 0.975 123 Y HN -0.033 nan 8.280 nan 0.000 0.492 124 E N 0.004 120.432 120.200 0.381 0.000 2.085 124 E HA -0.273 4.097 4.350 0.032 0.000 0.194 124 E C 2.070 178.713 176.600 0.072 0.000 0.994 124 E CA 1.557 58.090 56.400 0.223 0.000 0.801 124 E CB -0.267 29.573 29.700 0.233 0.000 0.743 124 E HN 0.812 nan 8.360 nan 0.000 0.453 125 E N 0.178 120.410 120.200 0.052 0.000 2.051 125 E HA -0.203 4.166 4.350 0.032 0.000 0.192 125 E C 1.465 177.906 176.600 -0.265 0.000 0.991 125 E CA 1.102 57.437 56.400 -0.110 0.000 0.799 125 E CB -0.501 29.115 29.700 -0.140 0.000 0.748 125 E HN 0.329 nan 8.360 nan 0.000 0.449 126 W N -0.751 120.381 121.300 -0.279 0.000 3.180 126 W HA 0.156 4.835 4.660 0.032 0.000 0.254 126 W C 0.500 176.463 176.519 -0.927 0.000 1.318 126 W CA -0.011 56.993 57.345 -0.569 0.000 1.608 126 W CB 0.238 29.281 29.460 -0.694 0.000 1.124 126 W HN 0.164 nan 8.180 nan 0.000 0.694 127 Y N -1.137 119.106 120.300 -0.094 0.000 2.563 127 Y HA 0.331 4.900 4.550 0.032 0.000 0.250 127 Y C 1.968 177.838 175.900 -0.051 0.000 1.126 127 Y CA 0.006 58.016 58.100 -0.150 0.000 1.231 127 Y CB 0.497 38.662 38.460 -0.492 0.000 1.288 127 Y HN -0.038 nan 8.280 nan 0.000 0.537 128 G N 0.826 109.644 108.800 0.030 0.000 2.284 128 G HA2 -0.304 3.675 3.960 0.032 0.000 0.261 128 G HA3 -0.304 3.675 3.960 0.032 0.000 0.261 128 G C 0.309 175.248 174.900 0.066 0.000 0.997 128 G CA 0.742 45.861 45.100 0.033 0.000 0.621 128 G HN 0.466 nan 8.290 nan 0.000 0.534 129 Q N -0.231 119.635 119.800 0.111 0.000 2.433 129 Q HA 0.762 5.121 4.340 0.032 0.000 0.279 129 Q C -3.252 172.890 176.000 0.236 0.000 1.105 129 Q CA -2.500 53.383 55.803 0.134 0.000 0.815 129 Q CB 2.400 31.202 28.738 0.106 0.000 1.403 129 Q HN 0.181 nan 8.270 nan 0.000 0.435 130 P HA 0.028 nan 4.420 nan 0.000 0.274 130 P C -1.046 176.427 177.300 0.289 0.000 1.237 130 P CA -0.184 63.059 63.100 0.238 0.000 0.793 130 P CB 0.457 32.237 31.700 0.135 0.000 0.977 131 H N 2.142 121.281 119.070 0.114 0.000 2.562 131 H HA 0.230 4.805 4.556 0.032 0.000 0.352 131 H C 0.126 175.371 175.328 -0.138 0.000 1.125 131 H CA 0.284 56.202 56.048 -0.217 0.000 1.379 131 H CB 0.838 30.411 29.762 -0.314 0.000 1.464 131 H HN 0.311 nan 8.280 nan 0.000 0.563 132 K N 2.654 123.119 120.400 0.108 0.000 2.758 132 K HA 0.436 4.775 4.320 0.032 0.000 0.208 132 K C -0.521 176.168 176.600 0.148 0.000 1.091 132 K CA -0.004 56.339 56.287 0.092 0.000 1.059 132 K CB 1.031 33.528 32.500 -0.005 0.000 0.801 132 K HN 0.467 nan 8.250 nan 0.000 0.470 133 A N 0.486 123.488 122.820 0.303 0.000 3.241 133 A HA 0.175 4.514 4.320 0.032 0.000 0.198 133 A C 0.889 178.495 177.584 0.037 0.000 1.003 133 A CA -0.419 51.746 52.037 0.213 0.000 1.134 133 A CB -0.389 18.853 19.000 0.402 0.000 1.289 133 A HN 0.025 nan 8.150 nan 0.000 0.623 134 V N 0.546 120.373 119.914 -0.146 0.000 2.220 134 V HA -0.323 3.816 4.120 0.032 0.000 0.250 134 V C 2.657 178.696 176.094 -0.091 0.000 1.053 134 V CA 2.580 64.746 62.300 -0.223 0.000 1.019 134 V CB -0.581 31.163 31.823 -0.131 0.000 0.646 134 V HN 0.694 nan 8.190 nan 0.000 0.455 135 E N -0.266 119.913 120.200 -0.035 0.000 2.048 135 E HA -0.285 4.084 4.350 0.032 0.000 0.202 135 E C 2.123 178.724 176.600 0.003 0.000 1.021 135 E CA 1.772 58.163 56.400 -0.014 0.000 0.825 135 E CB -0.887 28.807 29.700 -0.009 0.000 0.756 135 E HN 0.452 nan 8.360 nan 0.000 0.454 136 L N 1.574 122.812 121.223 0.025 0.000 2.021 136 L HA -0.283 4.077 4.340 0.032 0.000 0.215 136 L C 2.511 179.395 176.870 0.024 0.000 1.074 136 L CA 2.183 57.027 54.840 0.008 0.000 0.760 136 L CB -0.815 41.261 42.059 0.029 0.000 0.889 136 L HN 0.114 nan 8.230 nan 0.000 0.433 137 Q N -0.308 119.589 119.800 0.162 0.000 2.325 137 Q HA -0.287 4.072 4.340 0.032 0.000 0.211 137 Q C 2.065 178.120 176.000 0.091 0.000 0.988 137 Q CA 1.997 57.940 55.803 0.235 0.000 0.887 137 Q CB -0.312 28.514 28.738 0.147 0.000 0.915 137 Q HN 0.436 nan 8.270 nan 0.000 0.440 138 K N 0.696 121.114 120.400 0.030 0.000 2.296 138 K HA -0.108 4.231 4.320 0.032 0.000 0.200 138 K C 0.723 177.325 176.600 0.003 0.000 1.048 138 K CA 1.354 57.648 56.287 0.012 0.000 0.966 138 K CB 0.091 32.589 32.500 -0.003 0.000 0.754 138 K HN 0.584 nan 8.250 nan 0.000 0.466 139 E N -0.417 119.773 120.200 -0.016 0.000 2.437 139 E HA 0.117 4.487 4.350 0.032 0.000 0.195 139 E C -0.786 175.787 176.600 -0.044 0.000 1.029 139 E CA -0.342 56.039 56.400 -0.031 0.000 0.948 139 E CB 0.477 30.149 29.700 -0.048 0.000 1.082 139 E HN -0.146 nan 8.360 nan 0.000 0.456 140 V N 1.607 121.508 119.914 -0.021 0.000 2.481 140 V HA 0.208 4.348 4.120 0.032 0.000 0.286 140 V C 0.090 176.212 176.094 0.048 0.000 1.042 140 V CA -0.804 61.486 62.300 -0.016 0.000 0.928 140 V CB 1.603 33.444 31.823 0.029 0.000 0.986 140 V HN 0.132 nan 8.190 nan 0.000 0.462 141 V N 4.479 124.424 119.914 0.052 0.000 2.547 141 V HA 0.319 4.458 4.120 0.032 0.000 0.299 141 V C -0.649 175.545 176.094 0.167 0.000 1.040 141 V CA -0.852 61.504 62.300 0.093 0.000 0.913 141 V CB 1.657 33.514 31.823 0.057 0.000 0.992 141 V HN 0.728 nan 8.190 nan 0.000 0.449 142 Y N 2.622 122.944 120.300 0.036 0.000 2.393 142 Y HA 0.452 5.022 4.550 0.032 0.000 0.338 142 Y C 1.272 177.194 175.900 0.038 0.000 1.029 142 Y CA -0.757 57.368 58.100 0.042 0.000 1.239 142 Y CB 1.233 39.716 38.460 0.037 0.000 1.170 142 Y HN 0.728 nan 8.280 nan 0.000 0.515 143 G N 6.362 115.023 108.800 -0.231 0.000 3.262 143 G HA2 -0.039 3.940 3.960 0.032 0.000 0.222 143 G HA3 -0.039 3.940 3.960 0.032 0.000 0.222 143 G C 0.022 174.766 174.900 -0.260 0.000 1.269 143 G CA -0.302 44.675 45.100 -0.205 0.000 1.032 143 G HN 0.530 nan 8.290 nan 0.000 0.502 144 L N 1.938 122.977 121.223 -0.306 0.000 2.448 144 L HA 0.251 4.610 4.340 0.032 0.000 0.278 144 L C 1.715 178.569 176.870 -0.026 0.000 1.201 144 L CA 0.122 54.863 54.840 -0.166 0.000 1.036 144 L CB -0.692 41.324 42.059 -0.072 0.000 1.325 144 L HN 0.132 nan 8.230 nan 0.000 0.441 145 T N 1.537 116.079 114.554 -0.020 0.000 2.620 145 T HA -0.279 4.090 4.350 0.032 0.000 0.267 145 T C 1.316 176.072 174.700 0.093 0.000 1.044 145 T CA 2.355 64.479 62.100 0.040 0.000 1.161 145 T CB -0.108 68.787 68.868 0.045 0.000 0.862 145 T HN 0.602 nan 8.240 nan 0.000 0.438 146 E N 0.186 120.467 120.200 0.136 0.000 2.409 146 E HA 0.039 4.408 4.350 0.032 0.000 0.198 146 E C 1.751 178.450 176.600 0.165 0.000 1.024 146 E CA 0.426 56.946 56.400 0.200 0.000 0.861 146 E CB -0.063 29.841 29.700 0.341 0.000 0.788 146 E HN 0.434 nan 8.360 nan 0.000 0.521 147 I N -0.773 119.876 120.570 0.132 0.000 3.790 147 I HA 0.058 4.247 4.170 0.032 0.000 0.305 147 I C 1.124 177.286 176.117 0.074 0.000 1.253 147 I CA 0.711 62.069 61.300 0.095 0.000 1.355 147 I CB 0.075 38.144 38.000 0.115 0.000 1.137 147 I HN 0.107 nan 8.210 nan 0.000 0.435 148 L N -0.184 121.084 121.223 0.076 0.000 3.229 148 L HA 0.284 4.643 4.340 0.032 0.000 0.286 148 L C 2.030 178.935 176.870 0.058 0.000 1.239 148 L CA -0.085 54.797 54.840 0.069 0.000 1.035 148 L CB 0.257 42.370 42.059 0.091 0.000 1.408 148 L HN 0.060 nan 8.230 nan 0.000 0.593 149 R N 1.326 121.863 120.500 0.061 0.000 2.162 149 R HA -0.252 4.107 4.340 0.032 0.000 0.245 149 R C 1.768 178.099 176.300 0.052 0.000 1.129 149 R CA 2.255 58.392 56.100 0.062 0.000 0.940 149 R CB 0.101 30.443 30.300 0.071 0.000 0.875 149 R HN 0.296 nan 8.270 nan 0.000 0.437 150 E N 0.421 120.647 120.200 0.044 0.000 2.118 150 E HA -0.183 4.187 4.350 0.032 0.000 0.195 150 E C 1.704 178.323 176.600 0.031 0.000 0.992 150 E CA 1.267 57.687 56.400 0.034 0.000 0.804 150 E CB -0.318 29.398 29.700 0.027 0.000 0.741 150 E HN 0.477 nan 8.360 nan 0.000 0.458 151 D N 0.152 120.573 120.400 0.035 0.000 2.149 151 D HA -0.033 4.626 4.640 0.032 0.000 0.201 151 D C 2.165 178.484 176.300 0.031 0.000 0.972 151 D CA 0.408 54.427 54.000 0.032 0.000 0.835 151 D CB -0.084 40.740 40.800 0.040 0.000 0.966 151 D HN 0.223 nan 8.370 nan 0.000 0.476 152 I N 1.027 121.620 120.570 0.038 0.000 2.226 152 I HA -0.250 3.939 4.170 0.032 0.000 0.245 152 I C 2.314 178.451 176.117 0.034 0.000 1.100 152 I CA 1.068 62.389 61.300 0.036 0.000 1.374 152 I CB -0.114 37.911 38.000 0.042 0.000 1.057 152 I HN -0.092 nan 8.210 nan 0.000 0.413 153 K N 1.526 121.950 120.400 0.040 0.000 1.985 153 K HA -0.169 4.170 4.320 0.032 0.000 0.210 153 K C 1.410 178.024 176.600 0.024 0.000 1.047 153 K CA 1.462 57.773 56.287 0.040 0.000 0.932 153 K CB -0.199 32.325 32.500 0.041 0.000 0.716 153 K HN 0.347 nan 8.250 nan 0.000 0.439 154 K N 0.670 121.081 120.400 0.017 0.000 2.968 154 K HA 0.287 4.626 4.320 0.032 0.000 0.249 154 K C -0.571 176.030 176.600 0.001 0.000 1.062 154 K CA -0.161 56.131 56.287 0.007 0.000 1.215 154 K CB 0.474 32.978 32.500 0.006 0.000 1.097 154 K HN -0.012 nan 8.250 nan 0.000 0.462 155 A N 1.213 124.032 122.820 -0.001 0.000 2.435 155 A HA 0.399 4.738 4.320 0.032 0.000 0.304 155 A C 0.383 177.950 177.584 -0.028 0.000 1.064 155 A CA -1.021 51.008 52.037 -0.013 0.000 0.727 155 A CB 1.719 20.716 19.000 -0.006 0.000 1.284 155 A HN 0.415 nan 8.150 nan 0.000 0.415 156 R N 0.958 121.430 120.500 -0.047 0.000 2.064 156 R HA 0.223 4.582 4.340 0.032 0.000 0.221 156 R C 0.017 176.263 176.300 -0.090 0.000 1.136 156 R CA 0.639 56.699 56.100 -0.067 0.000 0.980 156 R CB -0.170 30.086 30.300 -0.073 0.000 0.876 156 R HN 0.557 nan 8.270 nan 0.000 0.437 157 L N 1.357 122.516 121.223 -0.108 0.000 2.334 157 L HA 0.498 4.857 4.340 0.032 0.000 0.275 157 L C -1.383 175.427 176.870 -0.101 0.000 1.036 157 L CA -0.611 54.141 54.840 -0.147 0.000 0.807 157 L CB 2.142 44.054 42.059 -0.245 0.000 1.231 157 L HN -0.082 nan 8.230 nan 0.000 0.438 158 V N 3.868 123.734 119.914 -0.080 0.000 2.733 158 V HA 0.695 4.834 4.120 0.032 0.000 0.306 158 V C -0.354 175.755 176.094 0.026 0.000 1.084 158 V CA -0.633 61.657 62.300 -0.016 0.000 0.905 158 V CB 1.680 33.502 31.823 -0.001 0.000 1.010 158 V HN 0.982 nan 8.190 nan 0.000 0.424 159 A N 3.494 126.368 122.820 0.090 0.000 2.279 159 A HA 0.570 4.909 4.320 0.032 0.000 0.306 159 A C 0.013 177.644 177.584 0.079 0.000 1.300 159 A CA -0.193 51.948 52.037 0.173 0.000 0.925 159 A CB -0.187 19.003 19.000 0.317 0.000 1.152 159 A HN 0.850 nan 8.150 nan 0.000 0.544 160 N N 3.695 122.427 118.700 0.053 0.000 2.470 160 N HA 0.354 5.113 4.740 0.032 0.000 0.268 160 N C -2.371 173.086 175.510 -0.089 0.000 1.136 160 N CA -1.317 51.709 53.050 -0.040 0.000 0.961 160 N CB 0.895 39.392 38.487 0.015 0.000 1.067 160 N HN 0.366 nan 8.380 nan 0.000 0.468 161 P HA 0.114 nan 4.420 nan 0.000 0.270 161 P C 0.246 177.482 177.300 -0.107 0.000 1.223 161 P CA -0.272 62.657 63.100 -0.285 0.000 0.785 161 P CB 0.387 31.733 31.700 -0.590 0.000 0.923 162 G N -0.044 108.710 108.800 -0.078 0.000 2.651 162 G HA2 0.199 4.178 3.960 0.032 0.000 0.260 162 G HA3 0.199 4.178 3.960 0.032 0.000 0.260 162 G C 1.380 176.179 174.900 -0.168 0.000 1.216 162 G CA -0.229 44.770 45.100 -0.167 0.000 0.913 162 G HN 0.701 nan 8.290 nan 0.000 0.535 163 C N -1.515 117.708 119.300 -0.128 0.000 2.667 163 C HA 0.004 4.483 4.460 0.032 0.000 0.287 163 C C 2.256 177.201 174.990 -0.076 0.000 1.256 163 C CA 1.034 59.987 59.018 -0.109 0.000 1.738 163 C CB -1.567 26.094 27.740 -0.132 0.000 2.113 163 C HN 0.611 nan 8.230 nan 0.000 0.470 164 Y N 2.851 123.171 120.300 0.034 0.000 2.069 164 Y HA -0.065 4.505 4.550 0.032 0.000 0.278 164 Y C 0.168 176.010 175.900 -0.096 0.000 1.175 164 Y CA 2.618 60.752 58.100 0.056 0.000 1.134 164 Y CB -2.367 36.244 38.460 0.252 0.000 0.965 164 Y HN 0.282 nan 8.280 nan 0.000 0.498 165 P HA -0.157 nan 4.420 nan 0.000 0.217 165 P C 1.520 178.816 177.300 -0.007 0.000 1.148 165 P CA 2.437 65.484 63.100 -0.087 0.000 0.828 165 P CB -0.126 31.504 31.700 -0.116 0.000 0.783 166 T N -1.060 113.481 114.554 -0.021 0.000 2.701 166 T HA -0.140 4.229 4.350 0.032 0.000 0.263 166 T C 1.866 176.572 174.700 0.010 0.000 1.040 166 T CA 2.262 64.350 62.100 -0.020 0.000 1.147 166 T CB -1.382 67.446 68.868 -0.065 0.000 0.865 166 T HN 0.316 nan 8.240 nan 0.000 0.426 167 T N 0.544 115.113 114.554 0.024 0.000 2.929 167 T HA 0.018 4.387 4.350 0.032 0.000 0.271 167 T C 1.900 176.639 174.700 0.064 0.000 1.085 167 T CA 0.879 63.006 62.100 0.046 0.000 1.125 167 T CB -0.606 68.309 68.868 0.079 0.000 0.874 167 T HN 0.375 nan 8.240 nan 0.000 0.494 168 I N 0.436 121.043 120.570 0.062 0.000 2.556 168 I HA 0.012 4.202 4.170 0.032 0.000 0.251 168 I C 2.982 179.135 176.117 0.060 0.000 1.105 168 I CA 0.600 61.934 61.300 0.057 0.000 1.436 168 I CB -0.266 37.744 38.000 0.017 0.000 1.139 168 I HN 0.163 nan 8.210 nan 0.000 0.438 169 Q N 0.798 120.634 119.800 0.061 0.000 2.170 169 Q HA -0.130 4.229 4.340 0.032 0.000 0.203 169 Q C 2.355 178.427 176.000 0.121 0.000 0.976 169 Q CA 1.263 57.118 55.803 0.086 0.000 0.858 169 Q CB -0.085 28.722 28.738 0.114 0.000 0.907 169 Q HN 0.507 nan 8.270 nan 0.000 0.433 170 L N 0.423 121.720 121.223 0.124 0.000 2.012 170 L HA -0.182 4.177 4.340 0.032 0.000 0.210 170 L C -0.657 176.368 176.870 0.260 0.000 1.073 170 L CA 1.421 56.378 54.840 0.195 0.000 0.748 170 L CB -1.450 40.642 42.059 0.056 0.000 0.891 170 L HN 0.220 nan 8.230 nan 0.000 0.431 171 P HA -0.068 nan 4.420 nan 0.000 0.217 171 P C 1.946 179.324 177.300 0.130 0.000 1.154 171 P CA 1.069 64.267 63.100 0.164 0.000 0.841 171 P CB 0.145 31.915 31.700 0.115 0.000 0.790 172 L N -1.040 120.245 121.223 0.104 0.000 2.072 172 L HA -0.106 4.253 4.340 0.032 0.000 0.205 172 L C 2.388 179.300 176.870 0.070 0.000 1.079 172 L CA 1.150 56.039 54.840 0.082 0.000 0.752 172 L CB -1.238 40.864 42.059 0.071 0.000 0.906 172 L HN -0.166 nan 8.230 nan 0.000 0.436 173 V N 0.559 120.519 119.914 0.075 0.000 2.231 173 V HA -0.208 3.931 4.120 0.032 0.000 0.248 173 V C -0.107 176.005 176.094 0.030 0.000 1.054 173 V CA 2.310 64.642 62.300 0.053 0.000 1.015 173 V CB -1.704 30.160 31.823 0.069 0.000 0.638 173 V HN 0.340 nan 8.190 nan 0.000 0.444 174 P HA -0.112 nan 4.420 nan 0.000 0.218 174 P C 1.884 179.184 177.300 -0.002 0.000 1.149 174 P CA 1.371 64.456 63.100 -0.026 0.000 0.817 174 P CB -0.045 31.607 31.700 -0.079 0.000 0.785 175 L N -1.741 119.499 121.223 0.029 0.000 2.109 175 L HA -0.099 4.261 4.340 0.032 0.000 0.207 175 L C 2.394 179.286 176.870 0.036 0.000 1.086 175 L CA 1.146 56.008 54.840 0.037 0.000 0.760 175 L CB -0.779 41.314 42.059 0.057 0.000 0.910 175 L HN -0.030 nan 8.230 nan 0.000 0.437 176 L N -0.225 121.021 121.223 0.037 0.000 2.109 176 L HA -0.185 4.174 4.340 0.032 0.000 0.207 176 L C 2.641 179.520 176.870 0.015 0.000 1.086 176 L CA 1.076 55.936 54.840 0.034 0.000 0.760 176 L CB -0.382 41.694 42.059 0.027 0.000 0.910 176 L HN 0.216 nan 8.230 nan 0.000 0.437 177 K N 0.582 120.985 120.400 0.005 0.000 2.147 177 K HA -0.136 4.203 4.320 0.032 0.000 0.205 177 K C 1.564 178.162 176.600 -0.003 0.000 1.049 177 K CA 1.303 57.587 56.287 -0.005 0.000 0.936 177 K CB 0.020 32.512 32.500 -0.013 0.000 0.722 177 K HN 0.284 nan 8.250 nan 0.000 0.446 178 A N 1.077 123.898 122.820 0.002 0.000 2.415 178 A HA 0.100 4.439 4.320 0.032 0.000 0.248 178 A C -0.370 177.223 177.584 0.015 0.000 1.299 178 A CA -0.251 51.788 52.037 0.004 0.000 0.899 178 A CB -0.162 18.838 19.000 -0.001 0.000 0.997 178 A HN 0.494 nan 8.150 nan 0.000 0.506 179 N N -0.292 118.421 118.700 0.022 0.000 2.707 179 N HA -0.176 4.584 4.740 0.032 0.000 0.253 179 N C 0.433 175.966 175.510 0.039 0.000 0.998 179 N CA 1.048 54.119 53.050 0.035 0.000 0.751 179 N CB -1.340 37.166 38.487 0.031 0.000 0.920 179 N HN 0.610 nan 8.380 nan 0.000 0.539 180 L N -0.614 120.633 121.223 0.040 0.000 2.513 180 L HA 0.295 4.655 4.340 0.032 0.000 0.222 180 L C 1.199 178.100 176.870 0.051 0.000 1.096 180 L CA 0.434 55.299 54.840 0.041 0.000 0.857 180 L CB 0.109 42.191 42.059 0.038 0.000 1.026 180 L HN 0.316 nan 8.230 nan 0.000 0.469 181 I N -3.719 116.888 120.570 0.061 0.000 2.865 181 I HA 0.408 4.597 4.170 0.032 0.000 0.302 181 I C -0.772 175.396 176.117 0.084 0.000 1.140 181 I CA -1.025 60.317 61.300 0.069 0.000 1.021 181 I CB 1.999 40.044 38.000 0.075 0.000 1.233 181 I HN -0.157 nan 8.210 nan 0.000 0.427 182 K N 3.263 123.705 120.400 0.070 0.000 2.237 182 K HA 0.208 4.548 4.320 0.032 0.000 0.270 182 K C 0.378 177.028 176.600 0.084 0.000 1.015 182 K CA -0.461 55.860 56.287 0.057 0.000 0.949 182 K CB 0.442 32.942 32.500 0.000 0.000 0.976 182 K HN 0.745 nan 8.250 nan 0.000 0.472 183 H N 0.632 119.721 119.070 0.032 0.000 2.567 183 H HA 0.186 4.761 4.556 0.032 0.000 0.294 183 H C -0.774 174.575 175.328 0.035 0.000 1.050 183 H CA -0.230 55.838 56.048 0.033 0.000 1.168 183 H CB 0.156 29.934 29.762 0.027 0.000 1.422 183 H HN 0.433 nan 8.280 nan 0.000 0.562 184 E N 0.981 121.098 120.200 -0.139 0.000 2.202 184 E HA 0.233 4.602 4.350 0.032 0.000 0.272 184 E C 0.311 176.904 176.600 -0.011 0.000 0.951 184 E CA -0.837 55.503 56.400 -0.100 0.000 0.813 184 E CB 0.776 30.389 29.700 -0.145 0.000 1.151 184 E HN 0.135 nan 8.360 nan 0.000 0.398 185 N N 1.166 119.873 118.700 0.012 0.000 2.735 185 N HA -0.209 4.550 4.740 0.032 0.000 0.248 185 N C -0.858 174.691 175.510 0.065 0.000 1.083 185 N CA 0.582 53.652 53.050 0.034 0.000 0.703 185 N CB -1.152 37.348 38.487 0.022 0.000 1.005 185 N HN 0.512 nan 8.380 nan 0.000 0.550 186 I N 1.496 122.113 120.570 0.078 0.000 2.363 186 I HA 0.168 4.357 4.170 0.032 0.000 0.292 186 I C 0.832 177.022 176.117 0.122 0.000 1.075 186 I CA 0.139 61.502 61.300 0.104 0.000 1.333 186 I CB 0.304 38.364 38.000 0.101 0.000 1.415 186 I HN 0.004 nan 8.210 nan 0.000 0.502 187 I N 7.841 128.506 120.570 0.159 0.000 2.378 187 I HA 0.427 4.616 4.170 0.032 0.000 0.291 187 I C -0.381 175.891 176.117 0.257 0.000 0.992 187 I CA -0.518 60.889 61.300 0.178 0.000 1.154 187 I CB 1.763 39.843 38.000 0.133 0.000 1.315 187 I HN 0.407 nan 8.210 nan 0.000 0.448 188 I N 5.432 126.137 120.570 0.224 0.000 2.418 188 I HA 0.257 4.446 4.170 0.032 0.000 0.287 188 I C -0.515 175.695 176.117 0.154 0.000 1.008 188 I CA -0.346 61.089 61.300 0.226 0.000 1.104 188 I CB 1.721 39.898 38.000 0.295 0.000 1.264 188 I HN 0.494 nan 8.210 nan 0.000 0.438 189 D N 6.614 127.105 120.400 0.153 0.000 2.427 189 D HA 0.551 5.210 4.640 0.032 0.000 0.226 189 D C -0.783 175.525 176.300 0.012 0.000 1.076 189 D CA -0.119 53.919 54.000 0.063 0.000 0.849 189 D CB 1.652 42.500 40.800 0.080 0.000 1.052 189 D HN 0.602 nan 8.370 nan 0.000 0.515 190 A N 3.523 126.333 122.820 -0.017 0.000 2.294 190 A HA 0.732 5.071 4.320 0.032 0.000 0.330 190 A C -0.625 177.068 177.584 0.181 0.000 1.133 190 A CA -0.641 51.448 52.037 0.088 0.000 0.836 190 A CB 1.086 20.128 19.000 0.069 0.000 1.190 190 A HN 0.456 nan 8.150 nan 0.000 0.492 191 K N 0.215 120.790 120.400 0.291 0.000 2.468 191 K HA 0.698 5.037 4.320 0.032 0.000 0.252 191 K C -0.854 175.925 176.600 0.298 0.000 0.932 191 K CA -0.288 56.159 56.287 0.267 0.000 0.794 191 K CB 2.105 34.673 32.500 0.114 0.000 1.241 191 K HN 0.642 nan 8.250 nan 0.000 0.428 192 S N 0.570 116.442 115.700 0.287 0.000 2.546 192 S HA 0.740 5.229 4.470 0.032 0.000 0.274 192 S C -0.444 174.214 174.600 0.097 0.000 1.121 192 S CA -0.637 57.651 58.200 0.146 0.000 0.887 192 S CB 1.123 64.386 63.200 0.104 0.000 1.094 192 S HN 0.726 nan 8.310 nan 0.000 0.474 193 G N 1.006 109.817 108.800 0.019 0.000 2.594 193 G HA2 0.332 4.311 3.960 0.032 0.000 0.243 193 G HA3 0.332 4.311 3.960 0.032 0.000 0.243 193 G C 0.925 175.830 174.900 0.009 0.000 1.229 193 G CA -0.126 44.973 45.100 -0.001 0.000 0.843 193 G HN 0.976 nan 8.290 nan 0.000 0.578 194 V N 1.155 121.069 119.914 -0.001 0.000 3.510 194 V HA -0.077 4.062 4.120 0.032 0.000 0.270 194 V C 2.659 178.771 176.094 0.030 0.000 1.201 194 V CA 2.003 64.304 62.300 0.002 0.000 1.166 194 V CB -0.529 31.289 31.823 -0.009 0.000 0.825 194 V HN 0.885 nan 8.190 nan 0.000 0.484 195 S N -0.006 115.699 115.700 0.009 0.000 2.402 195 S HA -0.059 4.430 4.470 0.032 0.000 0.229 195 S C 2.051 176.720 174.600 0.115 0.000 1.021 195 S CA 1.233 59.445 58.200 0.021 0.000 0.974 195 S CB -0.815 62.311 63.200 -0.124 0.000 0.800 195 S HN 0.630 nan 8.310 nan 0.000 0.484 196 G N 1.126 109.963 108.800 0.062 0.000 2.470 196 G HA2 0.130 4.109 3.960 0.032 0.000 0.220 196 G HA3 0.130 4.109 3.960 0.032 0.000 0.220 196 G C 1.523 176.488 174.900 0.108 0.000 1.121 196 G CA 0.586 45.734 45.100 0.080 0.000 0.766 196 G HN 0.781 nan 8.290 nan 0.000 0.553 197 A N -0.362 122.510 122.820 0.087 0.000 2.066 197 A HA 0.491 4.830 4.320 0.032 0.000 0.218 197 A C 1.577 179.211 177.584 0.085 0.000 1.157 197 A CA 1.652 53.727 52.037 0.063 0.000 0.670 197 A CB -0.479 18.525 19.000 0.007 0.000 0.804 197 A HN 1.788 nan 8.150 nan 0.000 0.453 198 G N -1.860 107.028 108.800 0.146 0.000 2.498 198 G HA2 -0.084 3.896 3.960 0.032 0.000 0.651 198 G HA3 -0.084 3.896 3.960 0.032 0.000 0.651 198 G C 0.207 175.118 174.900 0.019 0.000 1.284 198 G CA 0.008 45.161 45.100 0.088 0.000 0.950 198 G HN 0.412 nan 8.290 nan 0.000 0.511 199 R N 0.155 120.488 120.500 -0.277 0.000 2.317 199 R HA 0.301 4.661 4.340 0.032 0.000 0.208 199 R C 1.687 177.922 176.300 -0.109 0.000 0.914 199 R CA 0.873 56.798 56.100 -0.290 0.000 1.060 199 R CB -0.539 29.389 30.300 -0.619 0.000 1.015 199 R HN 1.169 nan 8.270 nan 0.000 0.498 200 G N 0.311 109.070 108.800 -0.069 0.000 2.368 200 G HA2 0.111 4.091 3.960 0.032 0.000 0.233 200 G HA3 0.111 4.091 3.960 0.032 0.000 0.233 200 G C -0.248 174.643 174.900 -0.015 0.000 1.267 200 G CA 0.027 45.105 45.100 -0.036 0.000 0.873 200 G HN 0.350 nan 8.290 nan 0.000 0.539 201 A N 2.701 125.512 122.820 -0.015 0.000 2.915 201 A HA 0.413 4.752 4.320 0.032 0.000 0.292 201 A C 0.704 178.289 177.584 0.001 0.000 1.632 201 A CA -0.141 51.894 52.037 -0.004 0.000 1.337 201 A CB -0.147 18.848 19.000 -0.008 0.000 1.111 201 A HN 0.578 nan 8.150 nan 0.000 0.569 202 K N 1.067 121.470 120.400 0.006 0.000 2.244 202 K HA 0.210 4.550 4.320 0.032 0.000 0.260 202 K C 0.713 177.316 176.600 0.005 0.000 0.951 202 K CA -0.541 55.748 56.287 0.003 0.000 0.826 202 K CB 2.098 34.597 32.500 -0.001 0.000 1.108 202 K HN 0.714 nan 8.250 nan 0.000 0.433 203 E N 2.665 122.866 120.200 0.002 0.000 2.070 203 E HA -0.287 4.082 4.350 0.032 0.000 0.197 203 E C 1.632 178.231 176.600 -0.002 0.000 1.004 203 E CA 1.834 58.236 56.400 0.003 0.000 0.805 203 E CB 0.036 29.736 29.700 0.001 0.000 0.744 203 E HN 0.770 nan 8.360 nan 0.000 0.451 204 A N 1.116 123.930 122.820 -0.010 0.000 1.986 204 A HA -0.202 4.137 4.320 0.032 0.000 0.220 204 A C 1.645 179.213 177.584 -0.026 0.000 1.171 204 A CA 1.751 53.775 52.037 -0.021 0.000 0.640 204 A CB -0.419 18.564 19.000 -0.029 0.000 0.811 204 A HN 0.295 nan 8.150 nan 0.000 0.451 205 N N -0.355 118.337 118.700 -0.013 0.000 2.268 205 N HA 0.220 4.979 4.740 0.032 0.000 0.204 205 N C -0.035 175.486 175.510 0.019 0.000 1.124 205 N CA -0.021 53.025 53.050 -0.005 0.000 0.838 205 N CB -0.002 38.489 38.487 0.007 0.000 0.994 205 N HN 0.445 nan 8.380 nan 0.000 0.489 206 L N 0.256 121.491 121.223 0.020 0.000 2.473 206 L HA -0.046 4.313 4.340 0.032 0.000 0.268 206 L C 1.843 178.744 176.870 0.051 0.000 1.215 206 L CA -0.170 54.701 54.840 0.052 0.000 0.823 206 L CB 0.408 42.494 42.059 0.045 0.000 1.099 206 L HN 0.102 nan 8.230 nan 0.000 0.483 207 Y N 1.139 121.444 120.300 0.010 0.000 2.181 207 Y HA -0.283 4.284 4.550 0.030 0.000 0.288 207 Y C 2.496 178.399 175.900 0.004 0.000 1.146 207 Y CA 2.114 60.218 58.100 0.007 0.000 1.164 207 Y CB 0.159 38.623 38.460 0.006 0.000 0.982 207 Y HN 0.662 nan 8.280 nan 0.000 0.515 208 S N 0.106 115.863 115.700 0.094 0.000 2.419 208 S HA -0.152 4.338 4.470 0.032 0.000 0.233 208 S C 1.611 176.181 174.600 -0.050 0.000 1.016 208 S CA 1.371 59.591 58.200 0.034 0.000 0.974 208 S CB -0.173 63.072 63.200 0.075 0.000 0.786 208 S HN 0.534 nan 8.310 nan 0.000 0.492 209 E N 0.443 120.611 120.200 -0.054 0.000 2.276 209 E HA 0.143 4.512 4.350 0.032 0.000 0.193 209 E C 1.770 178.314 176.600 -0.094 0.000 0.983 209 E CA 0.349 56.715 56.400 -0.056 0.000 0.861 209 E CB 0.003 29.685 29.700 -0.031 0.000 0.817 209 E HN 0.418 nan 8.360 nan 0.000 0.485 210 I N 1.241 121.722 120.570 -0.148 0.000 2.628 210 I HA 0.055 4.244 4.170 0.032 0.000 0.255 210 I C 1.260 177.239 176.117 -0.230 0.000 1.119 210 I CA 0.166 61.368 61.300 -0.163 0.000 1.448 210 I CB -1.029 36.881 38.000 -0.150 0.000 1.133 210 I HN -0.196 nan 8.210 nan 0.000 0.438 211 A N 1.574 124.135 122.820 -0.432 0.000 2.561 211 A HA -0.028 4.311 4.320 0.032 0.000 0.234 211 A C 0.770 178.225 177.584 -0.214 0.000 1.055 211 A CA 0.244 52.004 52.037 -0.462 0.000 0.756 211 A CB -0.133 18.312 19.000 -0.924 0.000 0.986 211 A HN 0.499 nan 8.150 nan 0.000 0.505 212 E N -0.950 119.171 120.200 -0.132 0.000 2.416 212 E HA -0.179 4.191 4.350 0.032 0.000 0.249 212 E C 0.177 176.750 176.600 -0.044 0.000 1.124 212 E CA 1.549 57.913 56.400 -0.060 0.000 0.732 212 E CB -1.984 27.693 29.700 -0.040 0.000 1.286 212 E HN 1.865 nan 8.360 nan 0.000 0.394 213 G N -0.192 108.582 108.800 -0.043 0.000 2.473 213 G HA2 0.521 4.500 3.960 0.032 0.000 0.298 213 G HA3 0.521 4.500 3.960 0.032 0.000 0.298 213 G C -0.382 174.513 174.900 -0.008 0.000 1.575 213 G CA -0.418 44.670 45.100 -0.021 0.000 0.846 213 G HN 0.222 nan 8.290 nan 0.000 0.585 214 I N -1.355 119.226 120.570 0.019 0.000 2.982 214 I HA 0.960 5.149 4.170 0.032 0.000 0.312 214 I C -0.143 176.014 176.117 0.067 0.000 1.041 214 I CA -1.135 60.196 61.300 0.051 0.000 1.053 214 I CB 2.437 40.483 38.000 0.075 0.000 1.248 214 I HN 0.639 nan 8.210 nan 0.000 0.471 215 S N 1.422 117.186 115.700 0.106 0.000 2.550 215 S HA 0.568 5.058 4.470 0.032 0.000 0.270 215 S C -0.907 173.763 174.600 0.117 0.000 1.145 215 S CA -0.495 57.763 58.200 0.097 0.000 0.852 215 S CB 1.899 65.134 63.200 0.059 0.000 1.119 215 S HN 0.782 nan 8.310 nan 0.000 0.465 216 S N 1.930 117.623 115.700 -0.013 0.000 2.646 216 S HA 0.832 5.322 4.470 0.032 0.000 0.276 216 S C -1.291 173.284 174.600 -0.042 0.000 1.222 216 S CA -0.369 57.652 58.200 -0.298 0.000 1.014 216 S CB 0.638 63.624 63.200 -0.357 0.000 0.991 216 S HN 0.713 nan 8.310 nan 0.000 0.533 217 Y N -3.066 117.059 120.300 -0.292 0.000 2.677 217 Y HA 0.590 5.159 4.550 0.031 0.000 0.334 217 Y C 0.218 176.028 175.900 -0.151 0.000 1.196 217 Y CA -0.881 57.130 58.100 -0.148 0.000 1.059 217 Y CB 0.336 38.759 38.460 -0.061 0.000 1.315 217 Y HN 0.849 nan 8.280 nan 0.000 0.455 218 G N 0.614 109.447 108.800 0.055 0.000 2.249 218 G HA2 -0.199 3.781 3.960 0.032 0.000 0.273 218 G HA3 -0.199 3.781 3.960 0.032 0.000 0.273 218 G C -0.317 174.531 174.900 -0.088 0.000 1.036 218 G CA 0.025 45.160 45.100 0.058 0.000 0.824 218 G HN 0.940 nan 8.290 nan 0.000 0.504 219 V N 0.237 120.087 119.914 -0.107 0.000 2.673 219 V HA 0.386 4.526 4.120 0.032 0.000 0.303 219 V C 1.960 178.034 176.094 -0.034 0.000 1.046 219 V CA 1.334 63.563 62.300 -0.119 0.000 1.126 219 V CB 0.538 32.299 31.823 -0.103 0.000 0.934 219 V HN 1.088 nan 8.190 nan 0.000 0.487 220 T N 2.906 117.447 114.554 -0.021 0.000 12.655 220 T HA -0.271 4.098 4.350 0.032 0.000 0.417 220 T C 0.513 175.288 174.700 0.124 0.000 1.457 220 T CA 1.821 63.943 62.100 0.038 0.000 2.398 220 T CB -0.565 68.314 68.868 0.020 0.000 2.819 220 T HN 0.763 nan 8.240 nan 0.000 0.750 221 R N 1.540 122.127 120.500 0.144 0.000 2.532 221 R HA 0.683 5.042 4.340 0.032 0.000 0.297 221 R C -0.883 175.616 176.300 0.331 0.000 0.984 221 R CA -0.761 55.517 56.100 0.297 0.000 0.884 221 R CB 1.935 32.318 30.300 0.138 0.000 1.182 221 R HN 0.481 nan 8.270 nan 0.000 0.442 222 H N 2.380 121.640 119.070 0.318 0.000 3.029 222 H HA 0.196 4.772 4.556 0.032 0.000 0.358 222 H C 0.179 175.555 175.328 0.079 0.000 1.129 222 H CA -0.545 55.607 56.048 0.172 0.000 1.230 222 H CB 1.572 31.399 29.762 0.108 0.000 1.827 222 H HN 0.563 nan 8.280 nan 0.000 0.530 223 R N 1.389 121.617 120.500 -0.453 0.000 2.185 223 R HA -0.166 4.193 4.340 0.032 0.000 0.247 223 R C 1.186 177.386 176.300 -0.166 0.000 1.159 223 R CA 1.775 57.678 56.100 -0.329 0.000 0.988 223 R CB -0.137 29.993 30.300 -0.283 0.000 0.871 223 R HN 0.664 nan 8.270 nan 0.000 0.458 224 H N -0.771 118.333 119.070 0.057 0.000 2.524 224 H HA -0.008 4.567 4.556 0.032 0.000 0.282 224 H C 2.002 177.163 175.328 -0.279 0.000 1.016 224 H CA 0.257 56.303 56.048 -0.003 0.000 1.270 224 H CB 0.346 30.194 29.762 0.143 0.000 1.394 224 H HN -0.018 nan 8.280 nan 0.000 0.568 225 V N 2.214 121.993 119.914 -0.225 0.000 2.231 225 V HA -0.229 3.910 4.120 0.032 0.000 0.248 225 V C -0.352 175.456 176.094 -0.477 0.000 1.054 225 V CA 2.099 64.185 62.300 -0.355 0.000 1.015 225 V CB -1.230 30.412 31.823 -0.301 0.000 0.638 225 V HN 0.459 nan 8.190 nan 0.000 0.444 226 P HA -0.211 nan 4.420 nan 0.000 0.216 226 P C 1.584 178.697 177.300 -0.311 0.000 1.150 226 P CA 1.797 64.546 63.100 -0.585 0.000 0.837 226 P CB 0.051 31.211 31.700 -0.900 0.000 0.786 227 E N -0.004 120.037 120.200 -0.265 0.000 2.051 227 E HA -0.157 4.212 4.350 0.032 0.000 0.192 227 E C 2.166 178.656 176.600 -0.184 0.000 0.991 227 E CA 1.010 57.306 56.400 -0.173 0.000 0.799 227 E CB -0.442 29.213 29.700 -0.074 0.000 0.748 227 E HN 0.154 nan 8.360 nan 0.000 0.449 228 I N 1.047 121.500 120.570 -0.195 0.000 2.142 228 I HA -0.272 3.917 4.170 0.032 0.000 0.240 228 I C 2.382 178.421 176.117 -0.131 0.000 1.078 228 I CA 1.433 62.628 61.300 -0.174 0.000 1.343 228 I CB -0.318 37.519 38.000 -0.272 0.000 1.046 228 I HN 0.148 nan 8.210 nan 0.000 0.405 229 E N 0.304 120.423 120.200 -0.135 0.000 2.110 229 E HA -0.316 4.054 4.350 0.032 0.000 0.193 229 E C 2.142 178.693 176.600 -0.082 0.000 0.988 229 E CA 1.243 57.594 56.400 -0.082 0.000 0.804 229 E CB -0.207 29.456 29.700 -0.061 0.000 0.745 229 E HN 0.525 nan 8.360 nan 0.000 0.458 230 Q N 0.504 120.234 119.800 -0.118 0.000 2.084 230 Q HA -0.148 4.211 4.340 0.032 0.000 0.202 230 Q C 2.221 178.143 176.000 -0.131 0.000 0.978 230 Q CA 1.757 57.488 55.803 -0.120 0.000 0.844 230 Q CB -0.249 28.397 28.738 -0.154 0.000 0.898 230 Q HN 0.282 nan 8.270 nan 0.000 0.426 231 G N 1.006 109.711 108.800 -0.159 0.000 2.421 231 G HA2 -0.220 3.759 3.960 0.032 0.000 0.216 231 G HA3 -0.220 3.759 3.960 0.032 0.000 0.216 231 G C 1.388 176.260 174.900 -0.047 0.000 1.171 231 G CA 0.835 45.868 45.100 -0.111 0.000 0.775 231 G HN 0.319 nan 8.290 nan 0.000 0.543 232 L N 0.639 121.837 121.223 -0.041 0.000 2.072 232 L HA -0.035 4.324 4.340 0.032 0.000 0.205 232 L C 3.157 180.000 176.870 -0.044 0.000 1.079 232 L CA 1.115 55.942 54.840 -0.022 0.000 0.752 232 L CB -0.490 41.567 42.059 -0.003 0.000 0.906 232 L HN 0.181 nan 8.230 nan 0.000 0.436 233 S N -0.248 115.420 115.700 -0.053 0.000 2.382 233 S HA -0.168 4.321 4.470 0.032 0.000 0.228 233 S C 1.508 176.066 174.600 -0.070 0.000 1.027 233 S CA 1.199 59.358 58.200 -0.068 0.000 0.991 233 S CB -0.246 62.926 63.200 -0.046 0.000 0.823 233 S HN 0.429 nan 8.310 nan 0.000 0.469 234 D N 1.094 121.460 120.400 -0.057 0.000 2.144 234 D HA -0.061 4.598 4.640 0.032 0.000 0.199 234 D C 2.043 178.319 176.300 -0.041 0.000 0.984 234 D CA 0.824 54.796 54.000 -0.046 0.000 0.834 234 D CB -0.319 40.455 40.800 -0.042 0.000 0.955 234 D HN 0.258 nan 8.370 nan 0.000 0.465 235 V N 1.530 121.421 119.914 -0.038 0.000 2.255 235 V HA -0.145 3.994 4.120 0.032 0.000 0.243 235 V C 2.515 178.577 176.094 -0.053 0.000 1.038 235 V CA 1.753 64.035 62.300 -0.031 0.000 1.008 235 V CB -0.953 30.861 31.823 -0.015 0.000 0.645 235 V HN 0.151 nan 8.190 nan 0.000 0.449 236 A N -1.468 121.298 122.820 -0.090 0.000 2.172 236 A HA -0.147 4.192 4.320 0.032 0.000 0.216 236 A C 1.267 178.752 177.584 -0.164 0.000 1.154 236 A CA 0.853 52.796 52.037 -0.156 0.000 0.701 236 A CB -0.595 18.223 19.000 -0.304 0.000 0.789 236 A HN 0.725 nan 8.150 nan 0.000 0.465 237 Q N -0.858 118.873 119.800 -0.115 0.000 2.460 237 Q HA -0.154 4.205 4.340 0.032 0.000 0.311 237 Q C -0.175 175.762 176.000 -0.104 0.000 1.396 237 Q CA 0.703 56.456 55.803 -0.084 0.000 0.838 237 Q CB -1.827 26.879 28.738 -0.054 0.000 1.140 237 Q HN 0.640 nan 8.270 nan 0.000 0.415 238 S N -0.924 114.692 115.700 -0.141 0.000 2.597 238 S HA 0.347 4.836 4.470 0.032 0.000 0.274 238 S C -1.492 173.054 174.600 -0.090 0.000 1.132 238 S CA -1.029 57.098 58.200 -0.123 0.000 0.835 238 S CB 1.510 64.583 63.200 -0.211 0.000 1.092 238 S HN 0.301 nan 8.310 nan 0.000 0.457 239 K N 2.585 122.985 120.400 -0.000 0.000 2.402 239 K HA 0.402 4.741 4.320 0.032 0.000 0.285 239 K C -1.084 175.571 176.600 0.090 0.000 1.054 239 K CA -0.096 56.213 56.287 0.036 0.000 1.001 239 K CB 0.133 32.667 32.500 0.057 0.000 0.946 239 K HN 0.402 nan 8.250 nan 0.000 0.473 240 V N 4.816 124.771 119.914 0.067 0.000 2.347 240 V HA 0.159 4.298 4.120 0.032 0.000 0.280 240 V C -0.324 175.825 176.094 0.092 0.000 1.021 240 V CA -0.600 61.776 62.300 0.127 0.000 0.847 240 V CB 1.637 33.506 31.823 0.077 0.000 0.990 240 V HN 0.792 nan 8.190 nan 0.000 0.444 241 T N 5.404 120.021 114.554 0.105 0.000 2.756 241 T HA 0.545 4.914 4.350 0.032 0.000 0.290 241 T C -0.086 174.663 174.700 0.082 0.000 0.985 241 T CA -0.285 61.865 62.100 0.084 0.000 0.955 241 T CB 1.322 70.239 68.868 0.081 0.000 0.930 241 T HN 0.634 nan 8.240 nan 0.000 0.451 242 V N 1.088 121.049 119.914 0.079 0.000 3.177 242 V HA 0.908 5.047 4.120 0.032 0.000 0.319 242 V C -0.017 176.142 176.094 0.109 0.000 1.125 242 V CA -0.926 61.428 62.300 0.090 0.000 1.029 242 V CB 2.014 33.887 31.823 0.082 0.000 1.119 242 V HN 0.701 nan 8.190 nan 0.000 0.452 243 S N 1.343 117.116 115.700 0.121 0.000 2.454 243 S HA 0.767 5.257 4.470 0.032 0.000 0.306 243 S C -1.291 173.420 174.600 0.184 0.000 1.100 243 S CA -0.457 57.814 58.200 0.118 0.000 1.087 243 S CB 0.669 63.914 63.200 0.075 0.000 1.019 243 S HN 1.147 nan 8.310 nan 0.000 0.480 244 F N 3.730 123.666 119.950 -0.024 0.000 2.617 244 F HA 0.539 5.084 4.527 0.031 0.000 0.325 244 F C -0.989 174.724 175.800 -0.145 0.000 1.179 244 F CA -0.229 57.724 58.000 -0.078 0.000 0.965 244 F CB 1.733 40.677 39.000 -0.094 0.000 1.232 244 F HN 0.450 nan 8.300 nan 0.000 0.461 245 T N 7.653 121.729 114.554 -0.797 0.000 2.892 245 T HA 0.419 4.788 4.350 0.032 0.000 0.311 245 T C -2.857 171.239 174.700 -1.007 0.000 1.033 245 T CA -1.320 60.299 62.100 -0.801 0.000 0.991 245 T CB 1.640 70.305 68.868 -0.339 0.000 0.981 245 T HN 0.246 nan 8.240 nan 0.000 0.457 246 P HA 0.481 nan 4.420 nan 0.000 0.274 246 P C -0.859 175.910 177.300 -0.886 0.000 1.237 246 P CA -0.511 61.819 63.100 -1.283 0.000 0.793 246 P CB 0.516 31.104 31.700 -1.853 0.000 0.977 247 H N -0.310 118.600 119.070 -0.267 0.000 2.856 247 H HA 0.446 5.022 4.556 0.032 0.000 0.355 247 H C -1.088 174.441 175.328 0.335 0.000 1.079 247 H CA -0.669 55.413 56.048 0.056 0.000 1.240 247 H CB 0.964 30.729 29.762 0.004 0.000 1.701 247 H HN 0.193 nan 8.280 nan 0.000 0.527 248 L N 3.598 125.101 121.223 0.467 0.000 2.265 248 L HA 0.363 4.722 4.340 0.032 0.000 0.288 248 L C -0.783 176.178 176.870 0.152 0.000 1.058 248 L CA -0.218 54.783 54.840 0.268 0.000 0.809 248 L CB 0.249 42.337 42.059 0.049 0.000 1.179 248 L HN 0.577 nan 8.230 nan 0.000 0.429 249 M N 7.447 127.116 119.600 0.114 0.000 2.318 249 M HA 0.377 4.876 4.480 0.032 0.000 0.347 249 M C -2.064 174.243 176.300 0.012 0.000 1.175 249 M CA -2.221 53.114 55.300 0.059 0.000 1.075 249 M CB 1.153 33.782 32.600 0.048 0.000 1.614 249 M HN 0.377 nan 8.290 nan 0.000 0.456 250 P HA 0.164 nan 4.420 nan 0.000 0.226 250 P C -1.120 176.161 177.300 -0.031 0.000 1.783 250 P CA 0.152 63.224 63.100 -0.046 0.000 0.980 250 P CB -0.588 31.073 31.700 -0.065 0.000 1.967 251 M N -1.477 118.110 119.600 -0.022 0.000 2.644 251 M HA 0.418 4.917 4.480 0.032 0.000 0.273 251 M C -0.143 176.139 176.300 -0.029 0.000 1.253 251 M CA -0.994 54.292 55.300 -0.024 0.000 0.852 251 M CB 1.243 33.816 32.600 -0.045 0.000 1.708 251 M HN -0.305 nan 8.290 nan 0.000 0.471 252 I N 0.322 120.866 120.570 -0.044 0.000 2.185 252 I HA 0.049 4.238 4.170 0.032 0.000 0.235 252 I C 0.995 177.062 176.117 -0.084 0.000 1.069 252 I CA 0.855 62.114 61.300 -0.069 0.000 1.354 252 I CB -0.143 37.796 38.000 -0.101 0.000 1.093 252 I HN 0.659 nan 8.210 nan 0.000 0.411 253 R N 0.417 120.860 120.500 -0.095 0.000 2.758 253 R HA 0.635 4.994 4.340 0.032 0.000 0.265 253 R C -0.544 175.701 176.300 -0.092 0.000 1.016 253 R CA -0.212 55.829 56.100 -0.098 0.000 1.040 253 R CB 1.502 31.737 30.300 -0.107 0.000 1.152 253 R HN 0.382 nan 8.270 nan 0.000 0.503 254 G N 0.872 109.620 108.800 -0.087 0.000 2.697 254 G HA2 0.099 4.078 3.960 0.032 0.000 0.684 254 G HA3 0.099 4.078 3.960 0.032 0.000 0.684 254 G C -1.174 173.690 174.900 -0.061 0.000 1.274 254 G CA -0.743 44.308 45.100 -0.081 0.000 0.806 254 G HN 0.550 nan 8.290 nan 0.000 0.644 255 M N 1.438 121.010 119.600 -0.046 0.000 2.325 255 M HA 0.681 5.180 4.480 0.032 0.000 0.285 255 M C -1.447 174.871 176.300 0.030 0.000 1.119 255 M CA -0.701 54.589 55.300 -0.017 0.000 0.959 255 M CB 2.047 34.589 32.600 -0.096 0.000 1.737 255 M HN 0.875 nan 8.290 nan 0.000 0.486 256 Q N 2.397 122.251 119.800 0.089 0.000 2.305 256 Q HA 0.581 4.940 4.340 0.032 0.000 0.271 256 Q C -1.747 174.340 176.000 0.144 0.000 1.046 256 Q CA -0.436 55.419 55.803 0.087 0.000 0.798 256 Q CB 2.466 31.230 28.738 0.044 0.000 1.286 256 Q HN 0.770 nan 8.270 nan 0.000 0.435 257 S N 2.546 118.326 115.700 0.134 0.000 2.516 257 S HA 0.239 4.728 4.470 0.032 0.000 0.268 257 S C -0.829 173.794 174.600 0.039 0.000 1.251 257 S CA -0.425 57.866 58.200 0.151 0.000 1.153 257 S CB 1.063 64.401 63.200 0.230 0.000 1.009 257 S HN 0.594 nan 8.310 nan 0.000 0.479 258 T N 4.236 118.773 114.554 -0.028 0.000 2.784 258 T HA 0.242 4.611 4.350 0.032 0.000 0.291 258 T C 0.268 174.809 174.700 -0.264 0.000 0.942 258 T CA 0.294 62.280 62.100 -0.190 0.000 1.161 258 T CB -0.317 68.425 68.868 -0.209 0.000 0.885 258 T HN 0.422 nan 8.240 nan 0.000 0.534 259 I N 4.034 124.415 120.570 -0.315 0.000 2.339 259 I HA 0.330 4.519 4.170 0.032 0.000 0.290 259 I C -0.778 175.134 176.117 -0.341 0.000 0.994 259 I CA -0.990 60.191 61.300 -0.198 0.000 1.191 259 I CB 1.011 38.991 38.000 -0.033 0.000 1.343 259 I HN 0.571 nan 8.210 nan 0.000 0.458 260 Y N 6.077 126.406 120.300 0.049 0.000 2.342 260 Y HA 0.538 5.108 4.550 0.032 0.000 0.338 260 Y C 0.245 176.176 175.900 0.051 0.000 0.965 260 Y CA -0.874 57.252 58.100 0.044 0.000 1.159 260 Y CB 1.462 39.938 38.460 0.027 0.000 1.157 260 Y HN 0.363 nan 8.280 nan 0.000 0.486 261 V N -0.304 119.707 119.914 0.162 0.000 3.155 261 V HA 0.662 4.801 4.120 0.032 0.000 0.313 261 V C -0.935 175.223 176.094 0.107 0.000 1.162 261 V CA -1.180 61.193 62.300 0.121 0.000 1.048 261 V CB 2.296 34.176 31.823 0.095 0.000 1.092 261 V HN 0.697 nan 8.190 nan 0.000 0.447 262 E N 1.241 121.490 120.200 0.081 0.000 2.165 262 E HA 0.547 4.916 4.350 0.032 0.000 0.266 262 E C -0.618 176.017 176.600 0.059 0.000 0.889 262 E CA -0.781 55.658 56.400 0.064 0.000 0.756 262 E CB 1.688 31.415 29.700 0.045 0.000 1.131 262 E HN 0.761 nan 8.360 nan 0.000 0.411 263 M N 2.097 121.731 119.600 0.057 0.000 2.198 263 M HA 0.312 4.811 4.480 0.032 0.000 0.315 263 M C 0.436 176.762 176.300 0.043 0.000 1.134 263 M CA -0.243 55.089 55.300 0.053 0.000 1.171 263 M CB 0.787 33.418 32.600 0.051 0.000 1.413 263 M HN 0.561 nan 8.290 nan 0.000 0.467 264 A N 1.575 124.421 122.820 0.043 0.000 2.313 264 A HA 0.486 4.825 4.320 0.032 0.000 0.261 264 A C -2.390 175.212 177.584 0.030 0.000 1.090 264 A CA -1.370 50.689 52.037 0.037 0.000 0.807 264 A CB -0.728 18.296 19.000 0.039 0.000 1.055 264 A HN 0.450 nan 8.150 nan 0.000 0.492 265 P HA 0.206 nan 4.420 nan 0.000 0.262 265 P C 0.898 178.211 177.300 0.021 0.000 1.182 265 P CA 2.072 65.185 63.100 0.021 0.000 0.761 265 P CB 0.421 32.132 31.700 0.018 0.000 0.795 266 G N 1.371 110.183 108.800 0.020 0.000 2.155 266 G HA2 -0.211 3.768 3.960 0.032 0.000 0.257 266 G HA3 -0.211 3.768 3.960 0.032 0.000 0.257 266 G C 0.071 174.983 174.900 0.021 0.000 0.983 266 G CA -0.093 45.018 45.100 0.018 0.000 0.676 266 G HN 0.518 nan 8.290 nan 0.000 0.528 267 V N 0.629 120.558 119.914 0.025 0.000 2.472 267 V HA 0.682 4.821 4.120 0.032 0.000 0.290 267 V C 0.732 176.844 176.094 0.030 0.000 1.037 267 V CA -0.692 61.624 62.300 0.028 0.000 0.908 267 V CB 1.561 33.404 31.823 0.034 0.000 0.985 267 V HN 0.413 nan 8.190 nan 0.000 0.454 268 R N 1.327 121.844 120.500 0.029 0.000 2.787 268 R HA 0.407 4.766 4.340 0.032 0.000 0.271 268 R C 1.330 177.651 176.300 0.036 0.000 0.993 268 R CA -0.085 56.032 56.100 0.029 0.000 0.993 268 R CB 1.384 31.695 30.300 0.019 0.000 1.155 268 R HN 0.859 nan 8.270 nan 0.000 0.486 269 T N -1.691 112.884 114.554 0.035 0.000 2.849 269 T HA -0.159 4.210 4.350 0.032 0.000 0.270 269 T C 1.176 175.903 174.700 0.046 0.000 1.066 269 T CA 1.338 63.464 62.100 0.044 0.000 1.130 269 T CB -0.104 68.785 68.868 0.034 0.000 0.864 269 T HN 0.502 nan 8.240 nan 0.000 0.481 270 E N 1.760 121.974 120.200 0.023 0.000 2.130 270 E HA -0.120 4.250 4.350 0.032 0.000 0.196 270 E C 2.109 178.753 176.600 0.073 0.000 0.998 270 E CA 1.569 57.987 56.400 0.030 0.000 0.806 270 E CB -0.421 29.284 29.700 0.007 0.000 0.738 270 E HN 0.647 nan 8.360 nan 0.000 0.459 271 D N -0.019 120.414 120.400 0.054 0.000 2.097 271 D HA -0.102 4.557 4.640 0.032 0.000 0.197 271 D C 2.122 178.455 176.300 0.055 0.000 0.984 271 D CA 0.708 54.737 54.000 0.049 0.000 0.826 271 D CB -0.222 40.600 40.800 0.035 0.000 0.973 271 D HN 0.191 nan 8.370 nan 0.000 0.460 272 L N 0.615 121.878 121.223 0.066 0.000 1.989 272 L HA -0.205 4.154 4.340 0.032 0.000 0.211 272 L C 2.675 179.587 176.870 0.069 0.000 1.071 272 L CA 1.285 56.164 54.840 0.066 0.000 0.749 272 L CB -0.864 41.243 42.059 0.080 0.000 0.890 272 L HN 0.221 nan 8.230 nan 0.000 0.431 273 H N 0.361 119.432 119.070 0.002 0.000 2.289 273 H HA -0.255 4.320 4.556 0.031 0.000 0.296 273 H C 2.291 177.618 175.328 -0.003 0.000 1.091 273 H CA 2.396 58.435 56.048 -0.013 0.000 1.274 273 H CB 0.164 29.893 29.762 -0.054 0.000 1.364 273 H HN 0.251 nan 8.280 nan 0.000 0.490 274 Q N 0.373 120.220 119.800 0.079 0.000 2.170 274 Q HA -0.164 4.195 4.340 0.032 0.000 0.203 274 Q C 2.446 178.424 176.000 -0.038 0.000 0.976 274 Q CA 1.911 57.729 55.803 0.025 0.000 0.858 274 Q CB -0.131 28.647 28.738 0.067 0.000 0.907 274 Q HN 0.404 nan 8.270 nan 0.000 0.433 275 Q N -0.270 119.516 119.800 -0.023 0.000 2.079 275 Q HA -0.045 4.314 4.340 0.032 0.000 0.200 275 Q C 1.774 177.742 176.000 -0.053 0.000 0.974 275 Q CA 1.378 57.163 55.803 -0.031 0.000 0.840 275 Q CB -0.320 28.412 28.738 -0.011 0.000 0.898 275 Q HN 0.519 nan 8.270 nan 0.000 0.430 276 L N 0.178 121.372 121.223 -0.049 0.000 2.187 276 L HA -0.207 4.152 4.340 0.032 0.000 0.213 276 L C 2.226 179.095 176.870 -0.002 0.000 1.100 276 L CA 1.144 55.987 54.840 0.004 0.000 0.765 276 L CB -0.339 41.735 42.059 0.026 0.000 0.904 276 L HN 0.167 nan 8.230 nan 0.000 0.437 277 K N -0.061 120.283 120.400 -0.095 0.000 2.002 277 K HA -0.123 4.216 4.320 0.032 0.000 0.209 277 K C 2.028 178.606 176.600 -0.036 0.000 1.048 277 K CA 1.961 58.203 56.287 -0.075 0.000 0.930 277 K CB -0.546 31.889 32.500 -0.108 0.000 0.714 277 K HN 0.191 nan 8.250 nan 0.000 0.438 278 T N -0.060 114.462 114.554 -0.053 0.000 2.652 278 T HA -0.148 4.221 4.350 0.032 0.000 0.267 278 T C 2.058 176.704 174.700 -0.091 0.000 1.039 278 T CA 1.892 63.958 62.100 -0.057 0.000 1.153 278 T CB -0.613 68.221 68.868 -0.057 0.000 0.863 278 T HN 0.147 nan 8.240 nan 0.000 0.428 279 S N 0.565 116.163 115.700 -0.169 0.000 2.374 279 S HA -0.093 4.396 4.470 0.032 0.000 0.227 279 S C 0.963 175.325 174.600 -0.397 0.000 1.037 279 S CA 1.202 59.187 58.200 -0.357 0.000 1.024 279 S CB -0.351 62.490 63.200 -0.598 0.000 0.861 279 S HN 0.590 nan 8.310 nan 0.000 0.456 280 Y N 1.629 121.925 120.300 -0.006 0.000 2.751 280 Y HA 0.258 4.828 4.550 0.034 0.000 0.289 280 Y C 1.590 177.486 175.900 -0.007 0.000 1.110 280 Y CA -1.114 56.989 58.100 0.005 0.000 1.251 280 Y CB -0.655 37.814 38.460 0.015 0.000 1.178 280 Y HN 0.396 nan 8.280 nan 0.000 0.540 281 E N -0.768 119.479 120.200 0.079 0.000 2.110 281 E HA -0.163 4.206 4.350 0.032 0.000 0.193 281 E C 0.013 176.636 176.600 0.039 0.000 0.988 281 E CA 1.556 57.981 56.400 0.042 0.000 0.804 281 E CB -0.001 29.704 29.700 0.008 0.000 0.745 281 E HN 0.273 nan 8.360 nan 0.000 0.458 282 D N 1.083 121.510 120.400 0.046 0.000 2.559 282 D HA 0.126 4.785 4.640 0.032 0.000 0.234 282 D C -0.468 175.855 176.300 0.039 0.000 1.226 282 D CA 0.016 54.033 54.000 0.029 0.000 0.830 282 D CB 0.391 41.201 40.800 0.017 0.000 1.028 282 D HN 0.096 nan 8.370 nan 0.000 0.492 283 E N 0.924 121.170 120.200 0.077 0.000 2.259 283 E HA 0.047 4.416 4.350 0.032 0.000 0.281 283 E C 1.080 177.683 176.600 0.005 0.000 1.027 283 E CA -0.099 56.350 56.400 0.083 0.000 0.838 283 E CB 2.262 32.080 29.700 0.197 0.000 1.066 283 E HN 0.045 nan 8.360 nan 0.000 0.401 284 E N 2.642 122.771 120.200 -0.119 0.000 2.076 284 E HA -0.097 4.273 4.350 0.032 0.000 0.190 284 E C 0.892 177.415 176.600 -0.129 0.000 0.979 284 E CA 1.280 57.527 56.400 -0.255 0.000 0.807 284 E CB -0.043 29.287 29.700 -0.617 0.000 0.761 284 E HN 0.438 nan 8.360 nan 0.000 0.454 285 F N -0.129 119.904 119.950 0.137 0.000 2.387 285 F HA 0.191 4.736 4.527 0.030 0.000 0.294 285 F C 0.749 176.635 175.800 0.143 0.000 1.093 285 F CA 0.101 58.171 58.000 0.118 0.000 1.420 285 F CB -0.114 38.851 39.000 -0.058 0.000 1.086 285 F HN -0.207 nan 8.300 nan 0.000 0.531 286 V N 1.989 122.011 119.914 0.179 0.000 2.481 286 V HA 0.351 4.490 4.120 0.032 0.000 0.286 286 V C -0.226 175.869 176.094 0.001 0.000 1.042 286 V CA -0.770 61.509 62.300 -0.035 0.000 0.928 286 V CB 1.349 32.882 31.823 -0.483 0.000 0.986 286 V HN -0.050 nan 8.190 nan 0.000 0.462 287 K N 3.407 123.821 120.400 0.024 0.000 2.507 287 K HA 0.526 4.865 4.320 0.032 0.000 0.251 287 K C -1.260 175.327 176.600 -0.022 0.000 0.943 287 K CA -0.639 55.646 56.287 -0.003 0.000 0.794 287 K CB 2.281 34.748 32.500 -0.055 0.000 1.188 287 K HN 0.366 nan 8.250 nan 0.000 0.428 288 V N 4.821 124.718 119.914 -0.028 0.000 2.348 288 V HA 0.278 4.417 4.120 0.032 0.000 0.270 288 V C 0.633 176.705 176.094 -0.037 0.000 1.037 288 V CA -0.754 61.528 62.300 -0.031 0.000 0.872 288 V CB 0.449 32.228 31.823 -0.073 0.000 1.002 288 V HN 0.533 nan 8.190 nan 0.000 0.464 289 L N 3.366 124.586 121.223 -0.004 0.000 2.472 289 L HA 0.338 4.697 4.340 0.032 0.000 0.260 289 L C 0.517 177.440 176.870 0.089 0.000 1.209 289 L CA -0.518 54.319 54.840 -0.005 0.000 0.817 289 L CB 0.371 42.431 42.059 0.003 0.000 1.106 289 L HN 0.524 nan 8.230 nan 0.000 0.479 290 D N 1.040 121.464 120.400 0.040 0.000 2.399 290 D HA 0.042 4.701 4.640 0.032 0.000 0.241 290 D C -0.012 176.219 176.300 -0.115 0.000 1.133 290 D CA -0.002 54.018 54.000 0.034 0.000 0.890 290 D CB 0.608 41.391 40.800 -0.029 0.000 1.201 290 D HN 0.426 nan 8.370 nan 0.000 0.432 291 E N -0.007 119.977 120.200 -0.359 0.000 2.608 291 E HA 0.160 4.530 4.350 0.032 0.000 0.259 291 E C 1.124 177.526 176.600 -0.329 0.000 0.951 291 E CA 0.658 56.753 56.400 -0.508 0.000 0.945 291 E CB 0.344 29.676 29.700 -0.614 0.000 0.916 291 E HN 0.728 nan 8.360 nan 0.000 0.477 292 G N 1.904 110.459 108.800 -0.409 0.000 2.268 292 G HA2 -0.286 3.693 3.960 0.032 0.000 0.240 292 G HA3 -0.286 3.693 3.960 0.032 0.000 0.240 292 G C 0.302 175.208 174.900 0.009 0.000 1.010 292 G CA 0.034 45.040 45.100 -0.157 0.000 0.618 292 G HN 0.462 nan 8.290 nan 0.000 0.516 293 V N 1.920 121.819 119.914 -0.025 0.000 2.488 293 V HA 0.487 4.626 4.120 0.032 0.000 0.277 293 V C 0.823 177.070 176.094 0.256 0.000 1.046 293 V CA -0.408 61.940 62.300 0.079 0.000 0.986 293 V CB 1.663 33.498 31.823 0.021 0.000 0.989 293 V HN 0.314 nan 8.190 nan 0.000 0.475 294 V N 8.345 128.408 119.914 0.249 0.000 2.383 294 V HA 0.325 4.464 4.120 0.032 0.000 0.275 294 V C -1.627 174.570 176.094 0.170 0.000 1.036 294 V CA -1.368 61.087 62.300 0.258 0.000 0.889 294 V CB 1.255 33.149 31.823 0.118 0.000 0.985 294 V HN 0.800 nan 8.190 nan 0.000 0.459 295 P HA 0.425 nan 4.420 nan 0.000 0.274 295 P C -0.819 176.564 177.300 0.138 0.000 1.246 295 P CA -0.550 62.661 63.100 0.186 0.000 0.795 295 P CB 1.037 32.872 31.700 0.226 0.000 1.006 296 R N -0.268 120.326 120.500 0.156 0.000 2.686 296 R HA 0.276 4.635 4.340 0.032 0.000 0.283 296 R C 1.215 177.637 176.300 0.203 0.000 0.978 296 R CA -0.473 55.757 56.100 0.216 0.000 0.897 296 R CB 1.406 31.858 30.300 0.253 0.000 1.192 296 R HN 0.502 nan 8.270 nan 0.000 0.457 297 T N -2.074 112.574 114.554 0.158 0.000 3.025 297 T HA -0.129 4.241 4.350 0.032 0.000 0.270 297 T C 0.993 175.704 174.700 0.020 0.000 1.126 297 T CA 1.295 63.400 62.100 0.007 0.000 1.105 297 T CB -0.268 68.548 68.868 -0.087 0.000 0.884 297 T HN 0.604 nan 8.240 nan 0.000 0.522 298 H N 1.223 120.348 119.070 0.092 0.000 2.495 298 H HA 0.210 4.786 4.556 0.033 0.000 0.287 298 H C 2.259 177.708 175.328 0.202 0.000 1.033 298 H CA 0.776 56.948 56.048 0.207 0.000 1.307 298 H CB -0.405 29.575 29.762 0.364 0.000 1.401 298 H HN 0.349 nan 8.280 nan 0.000 0.555 299 N N 0.597 119.410 118.700 0.189 0.000 2.309 299 N HA -0.082 4.678 4.740 0.032 0.000 0.182 299 N C 1.477 176.983 175.510 -0.008 0.000 1.018 299 N CA 1.458 54.541 53.050 0.055 0.000 0.876 299 N CB 0.321 38.873 38.487 0.107 0.000 0.972 299 N HN 0.468 nan 8.380 nan 0.000 0.434 300 V N -2.252 117.625 119.914 -0.062 0.000 3.432 300 V HA 0.281 4.420 4.120 0.032 0.000 0.298 300 V C 0.797 176.918 176.094 0.045 0.000 1.464 300 V CA -0.493 61.792 62.300 -0.024 0.000 1.046 300 V CB -0.143 31.594 31.823 -0.143 0.000 0.887 300 V HN -0.022 nan 8.190 nan 0.000 0.441 301 R N 1.334 121.858 120.500 0.040 0.000 2.538 301 R HA 0.269 4.628 4.340 0.032 0.000 0.273 301 R C 1.461 177.781 176.300 0.034 0.000 0.967 301 R CA 1.752 57.863 56.100 0.019 0.000 1.101 301 R CB -0.121 30.193 30.300 0.022 0.000 0.908 301 R HN 1.011 nan 8.270 nan 0.000 0.411 302 G N 2.168 110.959 108.800 -0.015 0.000 2.363 302 G HA2 -0.382 3.598 3.960 0.032 0.000 0.238 302 G HA3 -0.382 3.598 3.960 0.032 0.000 0.238 302 G C 0.108 174.991 174.900 -0.029 0.000 1.062 302 G CA 0.476 45.561 45.100 -0.025 0.000 0.629 302 G HN 0.963 nan 8.290 nan 0.000 0.514 303 S N -0.440 115.279 115.700 0.032 0.000 2.718 303 S HA 0.626 5.116 4.470 0.032 0.000 0.292 303 S C 0.373 174.933 174.600 -0.068 0.000 1.125 303 S CA 0.384 58.612 58.200 0.046 0.000 1.013 303 S CB 1.552 64.918 63.200 0.276 0.000 1.192 303 S HN 0.496 nan 8.310 nan 0.000 0.535 304 N N -0.671 117.914 118.700 -0.191 0.000 2.380 304 N HA 0.299 5.058 4.740 0.032 0.000 0.255 304 N C -1.668 173.623 175.510 -0.364 0.000 1.158 304 N CA -0.324 52.520 53.050 -0.344 0.000 0.878 304 N CB -0.273 37.910 38.487 -0.506 0.000 1.138 304 N HN 0.522 nan 8.380 nan 0.000 0.509 305 Y N -0.577 119.742 120.300 0.033 0.000 2.496 305 Y HA 0.515 5.085 4.550 0.033 0.000 0.331 305 Y C 0.570 176.439 175.900 -0.052 0.000 1.140 305 Y CA -1.187 56.955 58.100 0.071 0.000 1.166 305 Y CB 1.114 39.643 38.460 0.114 0.000 1.249 305 Y HN 0.144 nan 8.280 nan 0.000 0.479 306 C N -0.420 118.985 119.300 0.174 0.000 2.888 306 C HA 0.757 5.237 4.460 0.032 0.000 0.308 306 C C -1.096 174.010 174.990 0.192 0.000 1.213 306 C CA -0.892 58.147 59.018 0.035 0.000 1.461 306 C CB 0.797 28.545 27.740 0.014 0.000 1.934 306 C HN 0.976 nan 8.230 nan 0.000 0.474 307 H N 2.019 121.117 119.070 0.047 0.000 2.747 307 H HA 0.870 5.444 4.556 0.029 0.000 0.371 307 H C -0.333 175.019 175.328 0.039 0.000 1.161 307 H CA -0.914 55.155 56.048 0.035 0.000 1.167 307 H CB 2.076 31.865 29.762 0.044 0.000 1.732 307 H HN 0.938 nan 8.280 nan 0.000 0.544 308 M N 0.486 120.190 119.600 0.174 0.000 2.415 308 M HA 0.459 4.958 4.480 0.032 0.000 0.292 308 M C -1.806 174.577 176.300 0.139 0.000 1.107 308 M CA -0.609 54.781 55.300 0.150 0.000 0.927 308 M CB 2.260 34.920 32.600 0.099 0.000 1.808 308 M HN 0.503 nan 8.290 nan 0.000 0.509 309 S N 1.201 117.029 115.700 0.214 0.000 2.806 309 S HA 0.942 5.432 4.470 0.032 0.000 0.306 309 S C -1.569 173.154 174.600 0.206 0.000 1.167 309 S CA -0.543 57.751 58.200 0.156 0.000 0.847 309 S CB 2.391 65.603 63.200 0.020 0.000 1.216 309 S HN 0.718 nan 8.310 nan 0.000 0.532 310 V N 2.298 122.254 119.914 0.070 0.000 2.555 310 V HA 0.674 4.814 4.120 0.032 0.000 0.302 310 V C -1.420 174.611 176.094 -0.105 0.000 1.038 310 V CA -0.527 61.848 62.300 0.124 0.000 0.887 310 V CB 1.006 32.903 31.823 0.124 0.000 0.991 310 V HN 0.699 nan 8.190 nan 0.000 0.434 311 F N 4.544 124.516 119.950 0.036 0.000 2.551 311 F HA 0.652 5.197 4.527 0.030 0.000 0.316 311 F C -2.309 173.506 175.800 0.025 0.000 1.089 311 F CA -2.851 55.161 58.000 0.020 0.000 0.915 311 F CB 2.138 41.145 39.000 0.011 0.000 1.186 311 F HN 0.274 nan 8.300 nan 0.000 0.456 312 P HA 0.039 nan 4.420 nan 0.000 0.275 312 P C -0.869 176.515 177.300 0.141 0.000 1.228 312 P CA -0.053 63.122 63.100 0.125 0.000 0.786 312 P CB 1.464 33.211 31.700 0.078 0.000 0.927 313 D N 1.416 121.888 120.400 0.120 0.000 2.332 313 D HA 0.105 4.765 4.640 0.032 0.000 0.252 313 D C 0.985 177.338 176.300 0.087 0.000 1.050 313 D CA -0.626 53.447 54.000 0.122 0.000 0.970 313 D CB 1.495 42.378 40.800 0.138 0.000 1.141 313 D HN 0.302 nan 8.370 nan 0.000 0.485 314 R N 1.899 122.444 120.500 0.076 0.000 2.236 314 R HA 0.108 4.467 4.340 0.032 0.000 0.208 314 R C 0.467 176.792 176.300 0.042 0.000 1.036 314 R CA 0.299 56.430 56.100 0.051 0.000 1.001 314 R CB 0.138 30.462 30.300 0.041 0.000 0.896 314 R HN 0.442 nan 8.270 nan 0.000 0.464 315 I N 3.868 124.467 120.570 0.048 0.000 2.428 315 I HA 0.199 4.388 4.170 0.032 0.000 0.289 315 I C -1.874 174.268 176.117 0.041 0.000 1.019 315 I CA -2.646 58.676 61.300 0.037 0.000 1.351 315 I CB 1.401 39.420 38.000 0.032 0.000 1.412 315 I HN 0.031 nan 8.210 nan 0.000 0.513 316 P HA -0.064 nan 4.420 nan 0.000 0.258 316 P C 0.595 177.915 177.300 0.034 0.000 1.172 316 P CA 0.560 63.678 63.100 0.029 0.000 0.762 316 P CB 0.389 32.101 31.700 0.021 0.000 0.764 317 G N 2.858 111.681 108.800 0.037 0.000 2.198 317 G HA2 -0.262 3.717 3.960 0.032 0.000 0.260 317 G HA3 -0.262 3.717 3.960 0.032 0.000 0.260 317 G C 0.155 175.087 174.900 0.053 0.000 1.025 317 G CA -0.143 44.981 45.100 0.040 0.000 0.769 317 G HN 0.643 nan 8.290 nan 0.000 0.507 318 R N -0.559 119.979 120.500 0.064 0.000 2.854 318 R HA 0.846 5.205 4.340 0.032 0.000 0.271 318 R C -0.125 176.234 176.300 0.100 0.000 0.996 318 R CA -0.019 56.133 56.100 0.086 0.000 0.961 318 R CB 1.987 32.344 30.300 0.095 0.000 1.182 318 R HN 0.722 nan 8.270 nan 0.000 0.479 319 A N 1.914 124.805 122.820 0.117 0.000 2.572 319 A HA 0.632 4.971 4.320 0.032 0.000 0.295 319 A C -1.175 176.480 177.584 0.119 0.000 1.072 319 A CA -0.698 51.414 52.037 0.126 0.000 0.691 319 A CB 1.343 20.411 19.000 0.114 0.000 1.291 319 A HN 0.620 nan 8.150 nan 0.000 0.404 320 I N 2.151 122.793 120.570 0.120 0.000 2.390 320 I HA 0.343 4.532 4.170 0.032 0.000 0.283 320 I C -0.862 175.279 176.117 0.040 0.000 1.016 320 I CA -0.122 61.155 61.300 -0.038 0.000 1.151 320 I CB 1.151 39.086 38.000 -0.109 0.000 1.293 320 I HN 0.459 nan 8.210 nan 0.000 0.458 321 I N 6.901 127.459 120.570 -0.021 0.000 2.385 321 I HA 0.453 4.643 4.170 0.032 0.000 0.294 321 I C -0.208 175.890 176.117 -0.033 0.000 0.988 321 I CA -0.472 60.880 61.300 0.085 0.000 1.265 321 I CB 1.596 39.648 38.000 0.086 0.000 1.388 321 I HN 0.388 nan 8.210 nan 0.000 0.480 322 I N 4.934 125.531 120.570 0.045 0.000 2.465 322 I HA 0.358 4.548 4.170 0.032 0.000 0.291 322 I C -0.411 175.750 176.117 0.073 0.000 1.014 322 I CA -0.311 60.980 61.300 -0.015 0.000 1.093 322 I CB 2.144 40.085 38.000 -0.098 0.000 1.267 322 I HN 0.598 nan 8.210 nan 0.000 0.431 323 S N 5.806 121.538 115.700 0.054 0.000 2.538 323 S HA 0.852 5.341 4.470 0.032 0.000 0.288 323 S C -0.766 173.864 174.600 0.050 0.000 1.108 323 S CA -0.656 57.583 58.200 0.066 0.000 0.971 323 S CB 1.926 65.162 63.200 0.060 0.000 1.041 323 S HN 0.521 nan 8.310 nan 0.000 0.483 324 V N 0.746 120.681 119.914 0.034 0.000 2.962 324 V HA 0.954 5.094 4.120 0.032 0.000 0.313 324 V C -0.556 175.514 176.094 -0.040 0.000 1.099 324 V CA -1.063 61.236 62.300 -0.001 0.000 0.971 324 V CB 1.012 32.829 31.823 -0.010 0.000 1.028 324 V HN 1.361 nan 8.190 nan 0.000 0.430 325 I N -0.827 119.714 120.570 -0.049 0.000 2.984 325 I HA 0.601 4.791 4.170 0.032 0.000 0.303 325 I C -1.549 174.522 176.117 -0.076 0.000 1.381 325 I CA -0.613 60.647 61.300 -0.068 0.000 0.988 325 I CB 2.327 40.286 38.000 -0.069 0.000 1.307 325 I HN 0.698 nan 8.210 nan 0.000 0.460 326 D N 3.931 124.283 120.400 -0.082 0.000 2.336 326 D HA 0.087 4.747 4.640 0.032 0.000 0.249 326 D C 1.032 177.270 176.300 -0.104 0.000 1.213 326 D CA -0.138 53.809 54.000 -0.088 0.000 0.870 326 D CB 0.861 41.610 40.800 -0.085 0.000 1.076 326 D HN 0.712 nan 8.370 nan 0.000 0.483 327 N N 4.249 122.887 118.700 -0.105 0.000 2.513 327 N HA -0.186 4.573 4.740 0.032 0.000 0.187 327 N C 1.386 176.838 175.510 -0.097 0.000 1.056 327 N CA 0.676 53.659 53.050 -0.112 0.000 0.907 327 N CB -0.032 38.384 38.487 -0.118 0.000 0.954 327 N HN 0.510 nan 8.380 nan 0.000 0.445 328 L N -0.242 120.919 121.223 -0.104 0.000 2.463 328 L HA 0.111 4.470 4.340 0.032 0.000 0.219 328 L C 1.870 178.660 176.870 -0.134 0.000 1.088 328 L CA 0.019 54.797 54.840 -0.103 0.000 0.849 328 L CB 0.212 42.200 42.059 -0.118 0.000 1.012 328 L HN -0.042 nan 8.230 nan 0.000 0.468 329 V N -0.671 119.152 119.914 -0.153 0.000 2.804 329 V HA -0.020 4.119 4.120 0.032 0.000 0.218 329 V C 1.981 177.953 176.094 -0.205 0.000 1.159 329 V CA 0.623 62.806 62.300 -0.194 0.000 1.223 329 V CB -0.326 31.373 31.823 -0.206 0.000 0.917 329 V HN 0.122 nan 8.190 nan 0.000 0.510 330 K N 1.649 121.925 120.400 -0.207 0.000 2.362 330 K HA -0.020 4.319 4.320 0.032 0.000 0.200 330 K C 1.486 177.989 176.600 -0.162 0.000 1.046 330 K CA 1.229 57.386 56.287 -0.216 0.000 0.952 330 K CB -0.724 31.656 32.500 -0.201 0.000 0.753 330 K HN 0.518 nan 8.250 nan 0.000 0.466 331 G N -1.665 107.051 108.800 -0.139 0.000 3.314 331 G HA2 0.462 4.442 3.960 0.032 0.000 0.238 331 G HA3 0.462 4.442 3.960 0.032 0.000 0.238 331 G C 0.317 175.157 174.900 -0.099 0.000 1.184 331 G CA 0.333 45.362 45.100 -0.118 0.000 0.806 331 G HN 0.414 nan 8.290 nan 0.000 0.536 332 A N -0.647 122.105 122.820 -0.114 0.000 2.532 332 A HA 0.356 4.695 4.320 0.032 0.000 0.140 332 A C 1.701 179.208 177.584 -0.128 0.000 1.501 332 A CA 0.807 52.788 52.037 -0.093 0.000 2.471 332 A CB -0.939 18.021 19.000 -0.067 0.000 2.540 332 A HN 0.115 nan 8.150 nan 0.000 1.089 333 S N 0.940 116.544 115.700 -0.160 0.000 2.481 333 S HA 0.124 4.613 4.470 0.032 0.000 0.231 333 S C 1.757 176.197 174.600 -0.266 0.000 0.996 333 S CA 1.336 59.396 58.200 -0.234 0.000 0.942 333 S CB -0.243 62.806 63.200 -0.252 0.000 0.768 333 S HN 1.058 nan 8.310 nan 0.000 0.520 334 G N 1.296 109.949 108.800 -0.245 0.000 2.404 334 G HA2 -0.214 3.765 3.960 0.032 0.000 0.214 334 G HA3 -0.214 3.765 3.960 0.032 0.000 0.214 334 G C 1.232 175.971 174.900 -0.268 0.000 1.189 334 G CA 0.619 45.550 45.100 -0.281 0.000 0.789 334 G HN 0.491 nan 8.290 nan 0.000 0.533 335 Q N 0.139 119.794 119.800 -0.241 0.000 2.124 335 Q HA -0.029 4.331 4.340 0.032 0.000 0.202 335 Q C 2.799 178.745 176.000 -0.090 0.000 0.977 335 Q CA 1.533 57.217 55.803 -0.198 0.000 0.850 335 Q CB -0.331 28.303 28.738 -0.173 0.000 0.901 335 Q HN 0.395 nan 8.270 nan 0.000 0.429 336 A N 0.804 123.587 122.820 -0.063 0.000 1.903 336 A HA -0.240 4.099 4.320 0.032 0.000 0.219 336 A C 1.981 179.716 177.584 0.252 0.000 1.191 336 A CA 1.703 53.791 52.037 0.085 0.000 0.638 336 A CB -0.936 18.073 19.000 0.015 0.000 0.823 336 A HN 0.513 nan 8.150 nan 0.000 0.451 337 L N -0.444 120.839 121.223 0.100 0.000 2.093 337 L HA -0.151 4.208 4.340 0.032 0.000 0.208 337 L C 2.449 179.437 176.870 0.197 0.000 1.085 337 L CA 2.501 57.491 54.840 0.250 0.000 0.755 337 L CB -0.782 41.328 42.059 0.085 0.000 0.904 337 L HN 0.591 nan 8.230 nan 0.000 0.435 338 Q N -0.715 119.111 119.800 0.043 0.000 2.135 338 Q HA -0.226 4.134 4.340 0.032 0.000 0.204 338 Q C 1.855 177.921 176.000 0.109 0.000 0.981 338 Q CA 1.784 57.607 55.803 0.034 0.000 0.856 338 Q CB -0.009 28.654 28.738 -0.125 0.000 0.902 338 Q HN 0.625 nan 8.270 nan 0.000 0.425 339 N N 0.250 119.011 118.700 0.101 0.000 2.171 339 N HA -0.135 4.625 4.740 0.032 0.000 0.184 339 N C 1.724 177.319 175.510 0.142 0.000 1.021 339 N CA 0.681 53.792 53.050 0.103 0.000 0.854 339 N CB -0.157 38.373 38.487 0.071 0.000 0.994 339 N HN 0.193 nan 8.380 nan 0.000 0.426 340 L N 1.999 123.345 121.223 0.204 0.000 2.109 340 L HA 0.009 4.369 4.340 0.032 0.000 0.207 340 L C 1.645 178.708 176.870 0.320 0.000 1.086 340 L CA 1.360 56.314 54.840 0.190 0.000 0.760 340 L CB -0.735 41.416 42.059 0.154 0.000 0.910 340 L HN 0.032 nan 8.230 nan 0.000 0.437 341 N N 0.418 119.354 118.700 0.392 0.000 2.094 341 N HA -0.214 4.545 4.740 0.032 0.000 0.191 341 N C 1.827 177.565 175.510 0.379 0.000 1.023 341 N CA 2.212 55.521 53.050 0.432 0.000 0.857 341 N CB -0.414 38.242 38.487 0.282 0.000 1.013 341 N HN 0.677 nan 8.380 nan 0.000 0.426 342 I N -3.045 117.675 120.570 0.249 0.000 3.251 342 I HA 0.094 4.284 4.170 0.032 0.000 0.277 342 I C 1.643 177.849 176.117 0.149 0.000 1.268 342 I CA 0.549 61.960 61.300 0.185 0.000 1.449 342 I CB -0.228 37.852 38.000 0.134 0.000 1.083 342 I HN -0.074 nan 8.210 nan 0.000 0.464 343 M N 0.448 120.138 119.600 0.149 0.000 2.506 343 M HA 0.077 4.576 4.480 0.032 0.000 0.260 343 M C 1.017 177.376 176.300 0.099 0.000 1.104 343 M CA 1.141 56.493 55.300 0.086 0.000 1.112 343 M CB 0.219 32.842 32.600 0.038 0.000 1.401 343 M HN 0.243 nan 8.290 nan 0.000 0.473 344 L N -1.006 120.343 121.223 0.211 0.000 2.693 344 L HA 0.376 4.735 4.340 0.032 0.000 0.235 344 L C 1.368 178.395 176.870 0.262 0.000 1.127 344 L CA 0.389 55.397 54.840 0.280 0.000 0.914 344 L CB -0.166 42.135 42.059 0.404 0.000 1.193 344 L HN 0.429 nan 8.230 nan 0.000 0.502 345 G N -1.785 107.118 108.800 0.172 0.000 2.159 345 G HA2 -0.343 3.636 3.960 0.032 0.000 0.256 345 G HA3 -0.343 3.636 3.960 0.032 0.000 0.256 345 G C 0.123 174.978 174.900 -0.074 0.000 0.977 345 G CA 0.028 45.127 45.100 -0.000 0.000 0.652 345 G HN 0.253 nan 8.290 nan 0.000 0.531 346 Y N 0.358 120.748 120.300 0.150 0.000 2.374 346 Y HA 0.547 5.116 4.550 0.032 0.000 0.322 346 Y C -1.683 174.279 175.900 0.103 0.000 1.275 346 Y CA -2.499 55.677 58.100 0.127 0.000 1.307 346 Y CB 0.398 38.974 38.460 0.194 0.000 1.282 346 Y HN -0.076 nan 8.280 nan 0.000 0.509 347 P HA -0.046 nan 4.420 nan 0.000 0.264 347 P C 0.520 177.918 177.300 0.164 0.000 1.183 347 P CA 0.342 63.527 63.100 0.143 0.000 0.763 347 P CB 0.595 32.357 31.700 0.105 0.000 0.807 348 E N 1.702 121.994 120.200 0.152 0.000 2.160 348 E HA -0.191 4.178 4.350 0.032 0.000 0.195 348 E C 1.113 177.869 176.600 0.260 0.000 0.991 348 E CA 1.682 58.201 56.400 0.199 0.000 0.810 348 E CB -0.028 29.788 29.700 0.194 0.000 0.742 348 E HN 0.549 nan 8.360 nan 0.000 0.466 349 T N -2.188 112.473 114.554 0.177 0.000 3.100 349 T HA 0.040 4.410 4.350 0.032 0.000 0.253 349 T C 0.761 175.525 174.700 0.107 0.000 1.118 349 T CA 0.079 62.292 62.100 0.189 0.000 1.058 349 T CB -0.142 68.698 68.868 -0.047 0.000 0.953 349 T HN -0.135 nan 8.240 nan 0.000 0.515 350 T N 2.826 117.398 114.554 0.030 0.000 2.778 350 T HA 0.385 4.754 4.350 0.032 0.000 0.282 350 T C 1.459 175.951 174.700 -0.346 0.000 0.983 350 T CA 0.854 62.855 62.100 -0.165 0.000 1.193 350 T CB -0.314 68.451 68.868 -0.171 0.000 0.938 350 T HN 0.788 nan 8.240 nan 0.000 0.523 351 G N 3.151 111.717 108.800 -0.391 0.000 2.153 351 G HA2 -0.239 3.740 3.960 0.032 0.000 0.252 351 G HA3 -0.239 3.740 3.960 0.032 0.000 0.252 351 G C 0.474 175.392 174.900 0.030 0.000 0.994 351 G CA 0.089 44.998 45.100 -0.319 0.000 0.698 351 G HN 0.708 nan 8.290 nan 0.000 0.521 352 L N -0.385 120.899 121.223 0.101 0.000 3.184 352 L HA 0.391 4.750 4.340 0.032 0.000 0.283 352 L C 1.748 178.817 176.870 0.332 0.000 1.218 352 L CA -0.197 54.814 54.840 0.286 0.000 1.028 352 L CB 0.379 42.545 42.059 0.179 0.000 1.400 352 L HN 0.194 nan 8.230 nan 0.000 0.591 353 L N -0.076 121.223 121.223 0.127 0.000 2.682 353 L HA 0.080 4.440 4.340 0.032 0.000 0.240 353 L C 0.573 177.520 176.870 0.128 0.000 1.178 353 L CA -0.151 54.763 54.840 0.123 0.000 0.970 353 L CB -0.869 41.205 42.059 0.026 0.000 1.179 353 L HN 0.291 nan 8.230 nan 0.000 0.435 354 H N 1.374 120.496 119.070 0.088 0.000 3.001 354 H HA 0.052 4.626 4.556 0.030 0.000 0.334 354 H C 0.138 175.584 175.328 0.197 0.000 1.034 354 H CA 0.038 56.140 56.048 0.090 0.000 1.420 354 H CB 0.708 30.491 29.762 0.034 0.000 1.405 354 H HN 0.174 nan 8.280 nan 0.000 0.593 355 Q N 3.380 123.339 119.800 0.265 0.000 2.230 355 Q HA 0.260 4.619 4.340 0.032 0.000 0.248 355 Q C -2.126 174.006 176.000 0.220 0.000 0.915 355 Q CA -2.203 53.751 55.803 0.252 0.000 0.900 355 Q CB 0.693 29.517 28.738 0.142 0.000 1.229 355 Q HN 0.469 nan 8.270 nan 0.000 0.439 356 P HA -0.063 nan 4.420 nan 0.000 0.264 356 P C -0.470 176.929 177.300 0.164 0.000 1.183 356 P CA -0.168 63.042 63.100 0.183 0.000 0.763 356 P CB 0.332 32.131 31.700 0.165 0.000 0.807 357 L N 5.561 126.865 121.223 0.135 0.000 2.389 357 L HA 0.380 4.739 4.340 0.032 0.000 0.265 357 L C -0.990 175.962 176.870 0.136 0.000 1.167 357 L CA -0.165 54.738 54.840 0.105 0.000 1.045 357 L CB -1.405 40.681 42.059 0.046 0.000 1.351 357 L HN 0.153 nan 8.230 nan 0.000 0.419 358 F N 5.647 125.621 119.950 0.040 0.000 2.482 358 F HA 0.754 5.282 4.527 0.002 0.000 0.331 358 F C -1.669 174.152 175.800 0.035 0.000 1.115 358 F CA -1.948 56.080 58.000 0.047 0.000 0.955 358 F CB 0.457 39.492 39.000 0.059 0.000 1.136 358 F HN 0.398 nan 8.300 nan 0.000 0.452 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 62.508 63.100 -0.987 0.000 0.800 359 P CB 0.000 31.247 31.700 -0.755 0.000 0.726