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 2oi7_1_A DATA FIRST_RESID 4 DATA SEQUENCE NAMSVVILAA GKGTRMYSDL PKVLHTLAGK AMVQHVIDAA NELGAAHVHL DATA SEQUENCE VYGHGGDLLK QALKDDNLNW VLQAEQLGTG HAMQQAAPFF ADDEDILMLY DATA SEQUENCE GDVPLISVET LQRLRDAKPQ GGIGLLTVKL DDPTGYGRIT RENGKVTGIV DATA SEQUENCE EHKDATDEQR QIQEINTGIL IANGADMKRW LAKLTNNNAQ GEYYITDIIA DATA SEQUENCE LAYQEGREIV AVHPQRLSEV EGVNNRLQLS RLERVYQSEQ AEKLLLAGVM DATA SEQUENCE LRDPARFDLR GTLTHGRDVE IDTNVIIEGN VTLGHRVKIG TGCVIKNSVI DATA SEQUENCE GDDCEISPYT VVEDANLAAA CTIGPFARLR PGAELLEGAH VGNFVEMKKA DATA SEQUENCE RLGKGSKAGH LTYLGDAEIG DNVNIGAGTI TCNYDGANKF KTIIGDDVFV DATA SEQUENCE GSDTQLVAPV TVGKGATIAA GTTVTRNVGE NALAISRVPQ TQKEGWRRP 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.505 175.510 -0.009 0.000 1.280 4 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 4 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 5 A N 2.988 125.805 122.820 -0.004 0.000 2.492 5 A HA 0.454 4.774 4.320 0.000 0.000 0.254 5 A C 0.114 177.695 177.584 -0.005 0.000 1.091 5 A CA 0.313 52.349 52.037 -0.000 0.000 0.768 5 A CB 0.124 19.132 19.000 0.014 0.000 1.028 5 A HN 0.568 nan 8.150 nan 0.000 0.498 6 M N 2.555 122.148 119.600 -0.011 0.000 2.378 6 M HA 0.476 4.956 4.480 0.000 0.000 0.289 6 M C -1.294 174.996 176.300 -0.018 0.000 1.136 6 M CA -0.094 55.194 55.300 -0.021 0.000 0.917 6 M CB 2.178 34.762 32.600 -0.027 0.000 1.669 6 M HN 0.642 nan 8.290 nan 0.000 0.461 7 S N 2.007 117.695 115.700 -0.020 0.000 2.570 7 S HA 0.866 5.336 4.470 0.000 0.000 0.286 7 S C -1.209 173.379 174.600 -0.020 0.000 1.099 7 S CA -0.548 57.657 58.200 0.008 0.000 0.913 7 S CB 2.505 65.775 63.200 0.118 0.000 1.085 7 S HN 0.536 nan 8.310 nan 0.000 0.480 8 V N 2.052 121.968 119.914 0.004 0.000 2.715 8 V HA 0.646 4.766 4.120 0.000 0.000 0.310 8 V C -0.731 175.428 176.094 0.108 0.000 1.054 8 V CA -0.626 61.684 62.300 0.017 0.000 0.928 8 V CB 1.977 33.795 31.823 -0.007 0.000 1.007 8 V HN 0.625 nan 8.190 nan 0.000 0.437 9 V N 5.253 125.240 119.914 0.122 0.000 2.444 9 V HA 0.512 4.632 4.120 0.000 0.000 0.294 9 V C -0.460 175.729 176.094 0.158 0.000 1.022 9 V CA -0.306 62.120 62.300 0.210 0.000 0.850 9 V CB 1.713 33.699 31.823 0.273 0.000 0.992 9 V HN 0.671 nan 8.190 nan 0.000 0.426 10 I N 6.357 127.009 120.570 0.136 0.000 2.355 10 I HA 0.418 4.588 4.170 0.000 0.000 0.288 10 I C -0.413 175.789 176.117 0.141 0.000 0.999 10 I CA -0.424 60.951 61.300 0.125 0.000 1.163 10 I CB 1.411 39.449 38.000 0.063 0.000 1.316 10 I HN 0.320 nan 8.210 nan 0.000 0.454 11 L N 6.340 127.663 121.223 0.168 0.000 2.305 11 L HA 0.612 4.952 4.340 0.000 0.000 0.281 11 L C 0.657 177.584 176.870 0.094 0.000 1.085 11 L CA -0.149 54.767 54.840 0.127 0.000 0.813 11 L CB 1.258 43.377 42.059 0.100 0.000 1.157 11 L HN 0.793 nan 8.230 nan 0.000 0.436 12 A N 2.241 125.126 122.820 0.107 0.000 2.639 12 A HA 0.521 4.841 4.320 0.000 0.000 0.221 12 A C 0.784 178.448 177.584 0.134 0.000 0.879 12 A CA 0.300 52.401 52.037 0.107 0.000 1.189 12 A CB 0.239 19.318 19.000 0.132 0.000 1.231 12 A HN 0.728 nan 8.150 nan 0.000 0.457 13 A N -0.179 122.707 122.820 0.110 0.000 2.275 13 A HA 0.534 4.854 4.320 0.000 0.000 0.212 13 A C 1.261 178.893 177.584 0.079 0.000 1.201 13 A CA 0.678 52.782 52.037 0.112 0.000 0.843 13 A CB -0.305 18.747 19.000 0.085 0.000 0.873 13 A HN 1.071 nan 8.150 nan 0.000 0.492 14 G N -0.354 108.476 108.800 0.049 0.000 2.527 14 G HA2 0.462 4.422 3.960 0.000 0.000 0.248 14 G HA3 0.462 4.422 3.960 0.000 0.000 0.248 14 G C 0.032 174.952 174.900 0.034 0.000 1.231 14 G CA 0.242 45.358 45.100 0.026 0.000 0.838 14 G HN 0.685 nan 8.290 nan 0.000 0.570 15 K N 0.419 120.832 120.400 0.022 0.000 2.258 15 K HA 0.622 4.942 4.320 0.000 0.000 0.284 15 K C 0.708 177.296 176.600 -0.020 0.000 1.051 15 K CA -0.152 56.145 56.287 0.016 0.000 0.923 15 K CB 1.347 33.858 32.500 0.018 0.000 1.046 15 K HN 1.165 nan 8.250 nan 0.000 0.474 16 G N 2.009 110.790 108.800 -0.031 0.000 3.636 16 G HA2 0.247 4.207 3.960 0.000 0.000 0.260 16 G HA3 0.247 4.207 3.960 0.000 0.000 0.260 16 G C 0.954 175.768 174.900 -0.142 0.000 1.014 16 G CA 0.269 45.320 45.100 -0.082 0.000 1.797 16 G HN 0.715 nan 8.290 nan 0.000 0.637 17 T N 1.050 115.517 114.554 -0.146 0.000 2.652 17 T HA -0.180 4.170 4.350 0.000 0.000 0.267 17 T C 2.331 176.742 174.700 -0.481 0.000 1.039 17 T CA 0.969 62.938 62.100 -0.218 0.000 1.153 17 T CB -0.056 68.725 68.868 -0.145 0.000 0.863 17 T HN 0.403 nan 8.240 nan 0.000 0.428 18 R N 0.557 120.787 120.500 -0.451 0.000 2.366 18 R HA 0.170 4.510 4.340 0.000 0.000 0.201 18 R C 1.735 177.639 176.300 -0.660 0.000 1.057 18 R CA 0.393 56.095 56.100 -0.664 0.000 1.086 18 R CB -0.159 29.981 30.300 -0.267 0.000 0.914 18 R HN 0.329 nan 8.270 nan 0.000 0.476 19 M N -1.543 117.739 119.600 -0.530 0.000 2.516 19 M HA 0.070 4.550 4.480 0.000 0.000 0.259 19 M C -0.162 176.061 176.300 -0.128 0.000 1.146 19 M CA 0.345 55.470 55.300 -0.292 0.000 1.122 19 M CB 0.046 32.468 32.600 -0.296 0.000 1.341 19 M HN 0.119 nan 8.290 nan 0.000 0.478 20 Y N 0.513 120.812 120.300 -0.003 0.000 3.037 20 Y HA -0.218 4.332 4.550 0.000 0.000 0.204 20 Y C 0.506 176.433 175.900 0.046 0.000 1.275 20 Y CA 0.376 58.487 58.100 0.019 0.000 1.066 20 Y CB -2.126 36.343 38.460 0.015 0.000 1.305 20 Y HN 0.259 nan 8.280 nan 0.000 0.499 21 S N -0.617 115.161 115.700 0.130 0.000 2.548 21 S HA 0.474 4.944 4.470 0.000 0.000 0.286 21 S C 0.214 174.880 174.600 0.111 0.000 1.098 21 S CA -0.900 57.400 58.200 0.166 0.000 0.930 21 S CB 1.604 65.003 63.200 0.331 0.000 1.070 21 S HN 0.228 nan 8.310 nan 0.000 0.480 22 D N 2.051 122.499 120.400 0.081 0.000 2.336 22 D HA 0.202 4.842 4.640 0.000 0.000 0.228 22 D C -0.305 176.007 176.300 0.019 0.000 1.120 22 D CA 0.253 54.274 54.000 0.035 0.000 0.839 22 D CB 0.167 40.977 40.800 0.018 0.000 0.932 22 D HN 0.339 nan 8.370 nan 0.000 0.509 23 L N 0.582 121.841 121.223 0.060 0.000 2.365 23 L HA 0.446 4.786 4.340 0.000 0.000 0.273 23 L C -2.638 174.309 176.870 0.128 0.000 1.000 23 L CA -1.961 52.900 54.840 0.034 0.000 0.819 23 L CB 2.111 44.114 42.059 -0.094 0.000 1.284 23 L HN -0.344 nan 8.230 nan 0.000 0.418 24 P HA 0.023 nan 4.420 nan 0.000 0.262 24 P C 0.080 177.502 177.300 0.203 0.000 1.182 24 P CA 0.169 63.340 63.100 0.118 0.000 0.761 24 P CB 0.585 32.348 31.700 0.105 0.000 0.795 25 K N 3.486 123.973 120.400 0.143 0.000 2.015 25 K HA -0.239 4.081 4.320 0.000 0.000 0.220 25 K C 1.531 178.222 176.600 0.152 0.000 1.055 25 K CA 2.642 58.977 56.287 0.081 0.000 0.951 25 K CB -0.730 31.758 32.500 -0.020 0.000 0.725 25 K HN 0.346 nan 8.250 nan 0.000 0.449 26 V N -0.445 119.541 119.914 0.121 0.000 2.944 26 V HA -0.172 3.948 4.120 0.000 0.000 0.265 26 V C 1.844 178.018 176.094 0.133 0.000 1.125 26 V CA 1.548 63.920 62.300 0.120 0.000 1.145 26 V CB -0.631 31.258 31.823 0.109 0.000 0.725 26 V HN 0.283 nan 8.190 nan 0.000 0.510 27 L N -0.920 120.395 121.223 0.154 0.000 2.509 27 L HA 0.183 4.523 4.340 0.000 0.000 0.222 27 L C 1.225 178.145 176.870 0.083 0.000 1.123 27 L CA 0.053 54.953 54.840 0.099 0.000 0.856 27 L CB -0.499 41.594 42.059 0.057 0.000 0.985 27 L HN 0.430 nan 8.230 nan 0.000 0.456 28 H N 1.374 120.461 119.070 0.028 0.000 3.004 28 H HA 0.006 4.562 4.556 0.000 0.000 0.316 28 H C 0.568 175.912 175.328 0.026 0.000 1.014 28 H CA 0.144 56.206 56.048 0.023 0.000 1.454 28 H CB 0.771 30.546 29.762 0.021 0.000 1.472 28 H HN 0.107 nan 8.280 nan 0.000 0.571 29 T N 1.980 116.574 114.554 0.068 0.000 2.900 29 T HA 0.327 4.677 4.350 0.000 0.000 0.307 29 T C 0.134 174.869 174.700 0.058 0.000 1.065 29 T CA -0.809 61.322 62.100 0.051 0.000 1.105 29 T CB 0.812 69.683 68.868 0.005 0.000 0.979 29 T HN 0.453 nan 8.240 nan 0.000 0.544 30 L N 2.779 124.038 121.223 0.060 0.000 2.482 30 L HA 0.545 4.885 4.340 0.000 0.000 0.269 30 L C 0.371 177.210 176.870 -0.051 0.000 0.967 30 L CA -0.232 54.596 54.840 -0.021 0.000 0.851 30 L CB 1.114 43.109 42.059 -0.107 0.000 1.242 30 L HN 1.288 nan 8.230 nan 0.000 0.404 31 A N 3.368 126.109 122.820 -0.132 0.000 2.791 31 A HA 0.029 4.349 4.320 0.000 0.000 0.292 31 A C 1.342 178.891 177.584 -0.058 0.000 1.487 31 A CA 1.275 53.217 52.037 -0.158 0.000 0.760 31 A CB -2.188 16.456 19.000 -0.592 0.000 1.031 31 A HN 2.399 nan 8.150 nan 0.000 0.503 32 G N -1.744 107.037 108.800 -0.032 0.000 2.176 32 G HA2 -0.128 3.832 3.960 0.000 0.000 0.253 32 G HA3 -0.128 3.832 3.960 0.000 0.000 0.253 32 G C -0.003 174.867 174.900 -0.050 0.000 0.979 32 G CA 1.373 46.454 45.100 -0.031 0.000 0.641 32 G HN 2.353 nan 8.290 nan 0.000 0.530 33 K N -0.974 119.390 120.400 -0.060 0.000 2.536 33 K HA 0.840 5.160 4.320 0.000 0.000 0.269 33 K C 0.068 176.635 176.600 -0.056 0.000 0.965 33 K CA -0.437 55.777 56.287 -0.121 0.000 0.860 33 K CB 1.482 33.807 32.500 -0.293 0.000 1.423 33 K HN 1.182 nan 8.250 nan 0.000 0.438 34 A N 2.514 125.305 122.820 -0.047 0.000 2.540 34 A HA 0.064 4.384 4.320 0.000 0.000 0.239 34 A C 1.169 178.812 177.584 0.098 0.000 1.061 34 A CA -0.223 51.830 52.037 0.027 0.000 0.758 34 A CB -0.048 18.963 19.000 0.019 0.000 0.991 34 A HN 1.003 nan 8.150 nan 0.000 0.502 35 M N 2.794 122.492 119.600 0.163 0.000 2.089 35 M HA -0.187 4.293 4.480 0.000 0.000 0.257 35 M C 1.909 178.310 176.300 0.168 0.000 1.071 35 M CA 2.502 57.927 55.300 0.207 0.000 1.096 35 M CB -0.275 32.402 32.600 0.129 0.000 1.330 35 M HN 0.714 nan 8.290 nan 0.000 0.403 36 V N -0.262 119.716 119.914 0.106 0.000 2.490 36 V HA -0.298 3.822 4.120 0.000 0.000 0.250 36 V C 2.115 178.231 176.094 0.037 0.000 1.061 36 V CA 2.340 64.684 62.300 0.074 0.000 1.064 36 V CB -0.426 31.433 31.823 0.061 0.000 0.670 36 V HN 0.638 nan 8.190 nan 0.000 0.461 37 Q N -0.469 119.330 119.800 -0.001 0.000 2.124 37 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 37 Q C 2.080 178.027 176.000 -0.089 0.000 0.977 37 Q CA 2.131 57.891 55.803 -0.071 0.000 0.850 37 Q CB -0.492 28.168 28.738 -0.129 0.000 0.901 37 Q HN 0.812 nan 8.270 nan 0.000 0.429 38 H N -1.039 118.029 119.070 -0.003 0.000 2.352 38 H HA -0.089 4.467 4.556 0.000 0.000 0.299 38 H C 1.988 177.326 175.328 0.017 0.000 1.097 38 H CA 1.828 57.880 56.048 0.007 0.000 1.311 38 H CB -0.053 29.708 29.762 -0.001 0.000 1.377 38 H HN 0.190 nan 8.280 nan 0.000 0.504 39 V N 1.204 121.198 119.914 0.134 0.000 2.307 39 V HA -0.217 3.903 4.120 0.000 0.000 0.245 39 V C 2.742 178.857 176.094 0.035 0.000 1.045 39 V CA 1.480 63.828 62.300 0.081 0.000 1.024 39 V CB -0.577 31.292 31.823 0.077 0.000 0.651 39 V HN 0.269 nan 8.190 nan 0.000 0.449 40 I N 0.454 121.027 120.570 0.005 0.000 2.208 40 I HA -0.250 3.920 4.170 0.000 0.000 0.245 40 I C 2.346 178.449 176.117 -0.024 0.000 1.097 40 I CA 1.708 62.989 61.300 -0.032 0.000 1.363 40 I CB -0.580 37.383 38.000 -0.061 0.000 1.051 40 I HN 0.316 nan 8.210 nan 0.000 0.413 41 D N 1.232 121.624 120.400 -0.013 0.000 2.104 41 D HA -0.176 4.464 4.640 0.000 0.000 0.194 41 D C 2.271 178.577 176.300 0.010 0.000 0.994 41 D CA 1.692 55.688 54.000 -0.006 0.000 0.830 41 D CB -0.306 40.494 40.800 0.000 0.000 0.959 41 D HN 0.354 nan 8.370 nan 0.000 0.452 42 A N 0.909 123.748 122.820 0.031 0.000 1.940 42 A HA -0.076 4.244 4.320 0.000 0.000 0.219 42 A C 2.289 179.876 177.584 0.005 0.000 1.176 42 A CA 2.317 54.371 52.037 0.029 0.000 0.631 42 A CB -0.728 18.297 19.000 0.043 0.000 0.814 42 A HN 0.246 nan 8.150 nan 0.000 0.446 43 A N 0.531 123.348 122.820 -0.005 0.000 1.858 43 A HA -0.205 4.115 4.320 0.000 0.000 0.216 43 A C 1.936 179.500 177.584 -0.033 0.000 1.190 43 A CA 1.776 53.800 52.037 -0.021 0.000 0.617 43 A CB -0.639 18.342 19.000 -0.031 0.000 0.827 43 A HN 0.561 nan 8.150 nan 0.000 0.443 44 N N -0.345 118.332 118.700 -0.037 0.000 2.188 44 N HA -0.147 4.593 4.740 0.000 0.000 0.184 44 N C 1.672 177.163 175.510 -0.032 0.000 1.018 44 N CA 1.407 54.430 53.050 -0.044 0.000 0.858 44 N CB -0.460 37.999 38.487 -0.047 0.000 0.989 44 N HN 0.746 nan 8.380 nan 0.000 0.426 45 E N 0.320 120.508 120.200 -0.019 0.000 2.153 45 E HA -0.132 4.218 4.350 0.000 0.000 0.194 45 E C 1.615 178.207 176.600 -0.013 0.000 0.988 45 E CA 0.454 56.848 56.400 -0.010 0.000 0.811 45 E CB 0.031 29.734 29.700 0.004 0.000 0.746 45 E HN 0.091 nan 8.360 nan 0.000 0.466 46 L N -0.759 120.454 121.223 -0.016 0.000 2.395 46 L HA 0.141 4.481 4.340 0.000 0.000 0.218 46 L C 1.210 178.066 176.870 -0.025 0.000 1.130 46 L CA 1.644 56.474 54.840 -0.018 0.000 0.826 46 L CB 0.463 42.511 42.059 -0.018 0.000 0.941 46 L HN 0.253 nan 8.230 nan 0.000 0.451 47 G N -1.582 107.198 108.800 -0.033 0.000 2.143 47 G HA2 -0.111 3.849 3.960 0.000 0.000 0.175 47 G HA3 -0.111 3.849 3.960 0.000 0.000 0.175 47 G C 0.432 175.300 174.900 -0.054 0.000 1.004 47 G CA -0.088 44.988 45.100 -0.041 0.000 0.671 47 G HN 0.744 nan 8.290 nan 0.000 0.512 48 A N 0.101 122.886 122.820 -0.058 0.000 2.546 48 A HA 0.717 5.037 4.320 0.000 0.000 0.243 48 A C 1.666 179.181 177.584 -0.115 0.000 1.063 48 A CA 1.215 53.209 52.037 -0.072 0.000 0.757 48 A CB 0.446 19.406 19.000 -0.067 0.000 0.991 48 A HN 1.803 nan 8.150 nan 0.000 0.503 49 A N 2.718 125.455 122.820 -0.139 0.000 1.855 49 A HA 0.173 4.493 4.320 0.000 0.000 0.213 49 A C 0.875 178.172 177.584 -0.477 0.000 1.195 49 A CA 1.306 53.173 52.037 -0.283 0.000 0.610 49 A CB -0.405 18.454 19.000 -0.235 0.000 0.837 49 A HN 0.916 nan 8.150 nan 0.000 0.444 50 H N -2.500 116.497 119.070 -0.122 0.000 2.572 50 H HA 0.580 5.136 4.556 0.000 0.000 0.359 50 H C -1.346 173.780 175.328 -0.337 0.000 1.134 50 H CA -0.687 55.214 56.048 -0.245 0.000 1.187 50 H CB 2.197 31.783 29.762 -0.294 0.000 1.597 50 H HN 0.013 nan 8.280 nan 0.000 0.524 51 V N 4.287 124.049 119.914 -0.254 0.000 2.293 51 V HA 0.116 4.236 4.120 0.000 0.000 0.275 51 V C -0.314 175.587 176.094 -0.322 0.000 1.021 51 V CA -0.777 61.379 62.300 -0.240 0.000 0.815 51 V CB 0.235 31.957 31.823 -0.169 0.000 1.025 51 V HN 0.789 nan 8.190 nan 0.000 0.448 52 H N 5.345 124.408 119.070 -0.011 0.000 2.668 52 H HA 0.389 4.945 4.556 0.000 0.000 0.303 52 H C -0.403 174.895 175.328 -0.050 0.000 1.074 52 H CA -0.242 55.795 56.048 -0.018 0.000 1.406 52 H CB 2.102 31.946 29.762 0.137 0.000 1.442 52 H HN 0.409 nan 8.280 nan 0.000 0.482 53 L N 4.719 125.906 121.223 -0.061 0.000 2.298 53 L HA 0.243 4.583 4.340 0.000 0.000 0.284 53 L C -0.639 176.310 176.870 0.132 0.000 1.013 53 L CA -0.910 53.876 54.840 -0.089 0.000 0.824 53 L CB 1.037 42.808 42.059 -0.480 0.000 1.221 53 L HN 0.295 nan 8.230 nan 0.000 0.418 54 V N 5.971 125.998 119.914 0.189 0.000 2.406 54 V HA 0.284 4.404 4.120 0.000 0.000 0.272 54 V C -0.400 175.882 176.094 0.312 0.000 1.043 54 V CA -0.364 62.079 62.300 0.238 0.000 0.915 54 V CB 0.702 32.618 31.823 0.154 0.000 0.988 54 V HN 0.651 nan 8.190 nan 0.000 0.466 55 Y N 2.194 122.600 120.300 0.178 0.000 2.598 55 Y HA 0.913 5.463 4.550 0.000 0.000 0.340 55 Y C 0.808 176.801 175.900 0.155 0.000 1.038 55 Y CA -0.475 57.738 58.100 0.187 0.000 1.100 55 Y CB 2.059 40.685 38.460 0.277 0.000 1.281 55 Y HN 0.484 nan 8.280 nan 0.000 0.488 56 G N -0.432 108.440 108.800 0.119 0.000 2.853 56 G HA2 0.127 4.087 3.960 0.000 0.000 0.202 56 G HA3 0.127 4.087 3.960 0.000 0.000 0.202 56 G C -0.514 174.451 174.900 0.108 0.000 1.118 56 G CA 0.515 45.620 45.100 0.010 0.000 0.831 56 G HN 0.666 nan 8.290 nan 0.000 0.613 57 H N -1.746 117.419 119.070 0.159 0.000 2.959 57 H HA 0.475 5.031 4.556 0.000 0.000 0.296 57 H C 1.055 176.512 175.328 0.216 0.000 1.421 57 H CA -0.237 55.910 56.048 0.165 0.000 1.206 57 H CB 1.257 31.073 29.762 0.090 0.000 1.891 57 H HN 0.635 nan 8.280 nan 0.000 0.573 58 G N -0.351 108.619 108.800 0.283 0.000 2.180 58 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 58 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 58 G C 1.264 176.240 174.900 0.128 0.000 0.989 58 G CA 1.236 46.377 45.100 0.068 0.000 0.692 58 G HN 0.954 nan 8.290 nan 0.000 0.526 59 G N 0.026 108.977 108.800 0.253 0.000 2.462 59 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 59 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 59 G C 1.274 176.051 174.900 -0.205 0.000 1.121 59 G CA 1.622 46.702 45.100 -0.034 0.000 0.758 59 G HN 0.589 nan 8.290 nan 0.000 0.559 60 D N 0.500 120.861 120.400 -0.065 0.000 2.097 60 D HA -0.048 4.592 4.640 0.000 0.000 0.197 60 D C 2.587 178.818 176.300 -0.116 0.000 0.984 60 D CA 0.602 54.538 54.000 -0.107 0.000 0.826 60 D CB -0.297 40.482 40.800 -0.036 0.000 0.973 60 D HN 0.310 nan 8.370 nan 0.000 0.460 61 L N -0.099 121.084 121.223 -0.066 0.000 2.141 61 L HA -0.096 4.244 4.340 0.000 0.000 0.209 61 L C 2.607 179.452 176.870 -0.042 0.000 1.094 61 L CA 0.420 55.231 54.840 -0.048 0.000 0.763 61 L CB -0.288 41.755 42.059 -0.027 0.000 0.908 61 L HN 0.124 nan 8.230 nan 0.000 0.437 62 L N -0.294 120.900 121.223 -0.049 0.000 1.976 62 L HA -0.224 4.116 4.340 0.000 0.000 0.209 62 L C 2.553 179.422 176.870 -0.003 0.000 1.071 62 L CA 1.520 56.380 54.840 0.034 0.000 0.746 62 L CB -0.490 41.627 42.059 0.098 0.000 0.890 62 L HN 0.138 nan 8.230 nan 0.000 0.432 63 K N -0.390 119.763 120.400 -0.412 0.000 2.209 63 K HA -0.235 4.085 4.320 0.000 0.000 0.204 63 K C 2.129 178.632 176.600 -0.162 0.000 1.048 63 K CA 1.163 57.134 56.287 -0.526 0.000 0.940 63 K CB -0.118 31.888 32.500 -0.823 0.000 0.729 63 K HN 0.323 nan 8.250 nan 0.000 0.451 64 Q N 0.077 119.805 119.800 -0.121 0.000 2.187 64 Q HA -0.031 4.309 4.340 0.000 0.000 0.199 64 Q C 1.860 177.851 176.000 -0.015 0.000 0.957 64 Q CA 1.056 56.822 55.803 -0.063 0.000 0.857 64 Q CB 0.085 28.785 28.738 -0.063 0.000 0.929 64 Q HN 0.329 nan 8.270 nan 0.000 0.453 65 A N 0.485 123.311 122.820 0.010 0.000 1.975 65 A HA 0.173 4.493 4.320 0.000 0.000 0.215 65 A C 0.775 178.392 177.584 0.054 0.000 1.170 65 A CA 0.213 52.266 52.037 0.026 0.000 0.656 65 A CB 0.080 19.096 19.000 0.027 0.000 0.821 65 A HN 0.317 nan 8.150 nan 0.000 0.449 66 L N -0.282 121.016 121.223 0.125 0.000 2.307 66 L HA 0.463 4.803 4.340 0.000 0.000 0.284 66 L C -0.451 176.530 176.870 0.185 0.000 1.023 66 L CA -0.322 54.609 54.840 0.152 0.000 0.810 66 L CB 1.469 43.654 42.059 0.210 0.000 1.231 66 L HN 0.077 nan 8.230 nan 0.000 0.423 67 K N 2.198 122.660 120.400 0.104 0.000 3.301 67 K HA 0.260 4.580 4.320 0.000 0.000 0.170 67 K C -1.395 175.237 176.600 0.054 0.000 1.061 67 K CA -0.503 55.843 56.287 0.098 0.000 0.807 67 K CB 0.876 33.410 32.500 0.056 0.000 0.889 67 K HN 0.563 nan 8.250 nan 0.000 0.564 68 D N 0.924 121.347 120.400 0.037 0.000 2.249 68 D HA 0.108 4.748 4.640 0.000 0.000 0.246 68 D C 1.323 177.622 176.300 -0.002 0.000 1.114 68 D CA 0.121 54.116 54.000 -0.008 0.000 0.854 68 D CB 1.402 42.171 40.800 -0.052 0.000 1.132 68 D HN 0.374 nan 8.370 nan 0.000 0.461 69 D N 2.680 123.077 120.400 -0.005 0.000 2.157 69 D HA -0.250 4.390 4.640 0.000 0.000 0.191 69 D C 1.178 177.474 176.300 -0.008 0.000 1.004 69 D CA 1.575 55.576 54.000 0.001 0.000 0.854 69 D CB -0.656 40.138 40.800 -0.010 0.000 0.936 69 D HN 0.547 nan 8.370 nan 0.000 0.446 70 N N -0.038 118.636 118.700 -0.044 0.000 2.375 70 N HA 0.133 4.873 4.740 0.000 0.000 0.220 70 N C -0.264 175.185 175.510 -0.101 0.000 1.170 70 N CA -0.160 52.855 53.050 -0.059 0.000 0.833 70 N CB -0.264 38.153 38.487 -0.118 0.000 1.069 70 N HN 0.498 nan 8.380 nan 0.000 0.479 71 L N 1.144 122.298 121.223 -0.114 0.000 2.282 71 L HA 0.212 4.552 4.340 0.000 0.000 0.287 71 L C 0.150 176.847 176.870 -0.288 0.000 1.075 71 L CA -0.316 54.364 54.840 -0.266 0.000 0.839 71 L CB 0.292 42.164 42.059 -0.311 0.000 1.219 71 L HN 0.260 nan 8.230 nan 0.000 0.434 72 N N 3.969 122.483 118.700 -0.310 0.000 2.439 72 N HA 0.131 4.871 4.740 0.000 0.000 0.249 72 N C -1.187 174.208 175.510 -0.192 0.000 1.003 72 N CA -0.653 52.281 53.050 -0.194 0.000 0.942 72 N CB 0.711 39.080 38.487 -0.197 0.000 1.115 72 N HN 0.327 nan 8.380 nan 0.000 0.505 73 W N 3.484 124.775 121.300 -0.015 0.000 2.356 73 W HA 0.304 4.964 4.660 0.000 0.000 0.311 73 W C -0.125 176.490 176.519 0.161 0.000 1.328 73 W CA -0.509 56.890 57.345 0.090 0.000 1.251 73 W CB 0.731 30.223 29.460 0.053 0.000 1.280 73 W HN 0.049 nan 8.180 nan 0.000 0.524 74 V N 6.116 126.290 119.914 0.433 0.000 2.407 74 V HA 0.274 4.394 4.120 0.000 0.000 0.291 74 V C -0.332 175.902 176.094 0.234 0.000 1.018 74 V CA -1.157 61.326 62.300 0.305 0.000 0.842 74 V CB 1.146 33.107 31.823 0.230 0.000 0.996 74 V HN 0.387 nan 8.190 nan 0.000 0.426 75 L N 4.316 125.579 121.223 0.067 0.000 2.371 75 L HA 0.501 4.841 4.340 0.000 0.000 0.272 75 L C 0.062 176.837 176.870 -0.159 0.000 1.124 75 L CA 0.632 55.307 54.840 -0.274 0.000 0.816 75 L CB 1.098 43.012 42.059 -0.243 0.000 1.129 75 L HN 0.795 nan 8.230 nan 0.000 0.448 76 Q N 3.936 123.616 119.800 -0.199 0.000 2.771 76 Q HA 0.357 4.697 4.340 0.000 0.000 0.247 76 Q C 0.392 176.364 176.000 -0.047 0.000 0.986 76 Q CA 0.095 55.862 55.803 -0.060 0.000 0.713 76 Q CB 1.417 30.159 28.738 0.007 0.000 1.241 76 Q HN 1.005 nan 8.270 nan 0.000 0.488 77 A N 3.544 126.338 122.820 -0.043 0.000 1.884 77 A HA -0.191 4.129 4.320 0.000 0.000 0.219 77 A C 0.369 177.947 177.584 -0.010 0.000 1.197 77 A CA 1.469 53.478 52.037 -0.046 0.000 0.637 77 A CB -0.066 18.914 19.000 -0.033 0.000 0.827 77 A HN 0.726 nan 8.150 nan 0.000 0.450 78 E N -0.629 119.591 120.200 0.034 0.000 2.183 78 E HA 0.458 4.808 4.350 0.000 0.000 0.271 78 E C -1.236 175.379 176.600 0.025 0.000 0.919 78 E CA -0.688 55.711 56.400 -0.001 0.000 0.781 78 E CB 0.975 30.635 29.700 -0.066 0.000 1.140 78 E HN 0.200 nan 8.360 nan 0.000 0.402 79 Q N 2.004 121.815 119.800 0.019 0.000 3.027 79 Q HA 0.182 4.522 4.340 0.000 0.000 0.260 79 Q C -0.094 175.921 176.000 0.024 0.000 1.379 79 Q CA 0.194 56.031 55.803 0.056 0.000 1.038 79 Q CB -0.020 28.746 28.738 0.048 0.000 1.578 79 Q HN 0.497 nan 8.270 nan 0.000 0.571 80 L N 0.062 121.255 121.223 -0.049 0.000 2.715 80 L HA 0.398 4.738 4.340 0.000 0.000 0.238 80 L C 0.611 177.583 176.870 0.170 0.000 1.212 80 L CA -0.320 54.485 54.840 -0.059 0.000 1.017 80 L CB -0.665 41.172 42.059 -0.371 0.000 1.269 80 L HN 0.595 nan 8.230 nan 0.000 0.452 81 G N -0.413 108.502 108.800 0.192 0.000 2.539 81 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 81 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 81 G C 0.517 175.569 174.900 0.253 0.000 1.258 81 G CA -0.270 44.979 45.100 0.248 0.000 0.846 81 G HN 0.176 nan 8.290 nan 0.000 0.647 82 T N -1.439 113.244 114.554 0.214 0.000 2.803 82 T HA 0.028 4.378 4.350 0.000 0.000 0.269 82 T C 2.542 177.368 174.700 0.210 0.000 1.052 82 T CA 2.305 64.511 62.100 0.177 0.000 1.136 82 T CB -0.421 68.544 68.868 0.163 0.000 0.864 82 T HN 1.850 nan 8.240 nan 0.000 0.467 83 G N 0.715 109.677 108.800 0.270 0.000 2.404 83 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 83 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 83 G C 1.343 176.342 174.900 0.165 0.000 1.174 83 G CA 0.928 46.178 45.100 0.250 0.000 0.780 83 G HN 0.710 nan 8.290 nan 0.000 0.537 84 H N 1.235 120.367 119.070 0.104 0.000 2.319 84 H HA 0.044 4.600 4.556 0.000 0.000 0.299 84 H C 2.648 177.958 175.328 -0.031 0.000 1.092 84 H CA 2.159 58.169 56.048 -0.065 0.000 1.302 84 H CB -0.310 29.445 29.762 -0.012 0.000 1.373 84 H HN 0.284 nan 8.280 nan 0.000 0.497 85 A N 0.850 123.678 122.820 0.014 0.000 1.865 85 A HA -0.191 4.129 4.320 0.000 0.000 0.217 85 A C 2.394 179.954 177.584 -0.040 0.000 1.191 85 A CA 1.957 53.982 52.037 -0.020 0.000 0.623 85 A CB -0.592 18.459 19.000 0.087 0.000 0.826 85 A HN 0.477 nan 8.150 nan 0.000 0.444 86 M N -0.408 119.212 119.600 0.034 0.000 2.202 86 M HA -0.180 4.300 4.480 0.000 0.000 0.262 86 M C 2.151 178.403 176.300 -0.081 0.000 1.063 86 M CA 1.417 56.755 55.300 0.063 0.000 1.097 86 M CB -1.323 31.373 32.600 0.160 0.000 1.382 86 M HN 0.558 nan 8.290 nan 0.000 0.413 87 Q N -0.490 119.217 119.800 -0.154 0.000 2.224 87 Q HA -0.165 4.175 4.340 0.000 0.000 0.203 87 Q C 2.017 177.833 176.000 -0.307 0.000 0.970 87 Q CA 0.894 56.552 55.803 -0.242 0.000 0.865 87 Q CB 0.011 28.586 28.738 -0.271 0.000 0.922 87 Q HN 0.510 nan 8.270 nan 0.000 0.445 88 Q N -0.281 119.346 119.800 -0.289 0.000 2.172 88 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 88 Q C 1.749 177.646 176.000 -0.173 0.000 0.964 88 Q CA 1.414 57.079 55.803 -0.230 0.000 0.855 88 Q CB -0.118 28.513 28.738 -0.178 0.000 0.918 88 Q HN 0.364 nan 8.270 nan 0.000 0.444 89 A N 0.555 123.262 122.820 -0.189 0.000 2.095 89 A HA 0.300 4.620 4.320 0.000 0.000 0.212 89 A C 2.276 179.380 177.584 -0.800 0.000 1.162 89 A CA 0.923 52.845 52.037 -0.191 0.000 0.753 89 A CB -0.298 18.697 19.000 -0.009 0.000 0.840 89 A HN 0.274 nan 8.150 nan 0.000 0.468 90 A N 1.337 123.558 122.820 -0.999 0.000 1.915 90 A HA -0.171 4.149 4.320 0.000 0.000 0.220 90 A C 0.187 177.171 177.584 -1.000 0.000 1.198 90 A CA 2.294 53.513 52.037 -1.365 0.000 0.647 90 A CB -1.874 16.745 19.000 -0.635 0.000 0.825 90 A HN 0.431 nan 8.150 nan 0.000 0.456 91 P HA -0.166 nan 4.420 nan 0.000 0.217 91 P C 0.629 177.529 177.300 -0.666 0.000 1.148 91 P CA 1.159 63.843 63.100 -0.693 0.000 0.834 91 P CB -0.205 30.977 31.700 -0.863 0.000 0.783 92 F N -2.711 117.042 119.950 -0.329 0.000 2.693 92 F HA 0.191 4.718 4.527 0.000 0.000 0.303 92 F C 0.779 176.620 175.800 0.067 0.000 1.143 92 F CA -0.381 57.532 58.000 -0.145 0.000 1.389 92 F CB -0.691 38.230 39.000 -0.132 0.000 1.060 92 F HN -0.172 nan 8.300 nan 0.000 0.535 93 F N 1.211 121.133 119.950 -0.047 0.000 2.411 93 F HA 0.514 5.041 4.527 0.000 0.000 0.355 93 F C 0.751 176.552 175.800 0.002 0.000 1.117 93 F CA -1.486 56.506 58.000 -0.014 0.000 1.139 93 F CB 0.768 39.735 39.000 -0.056 0.000 1.120 93 F HN -0.132 nan 8.300 nan 0.000 0.493 94 A N 3.419 126.375 122.820 0.228 0.000 2.454 94 A HA 0.060 4.380 4.320 0.000 0.000 0.260 94 A C 0.965 178.598 177.584 0.083 0.000 1.106 94 A CA -0.571 51.543 52.037 0.128 0.000 0.780 94 A CB 0.132 19.206 19.000 0.124 0.000 1.044 94 A HN 0.803 nan 8.150 nan 0.000 0.498 95 D N 1.664 122.092 120.400 0.046 0.000 2.133 95 D HA -0.182 4.458 4.640 0.000 0.000 0.195 95 D C 0.908 177.209 176.300 0.003 0.000 0.997 95 D CA 2.177 56.184 54.000 0.011 0.000 0.840 95 D CB -0.026 40.771 40.800 -0.006 0.000 0.947 95 D HN 0.828 nan 8.370 nan 0.000 0.452 96 D N -0.030 120.378 120.400 0.014 0.000 2.358 96 D HA -0.017 4.623 4.640 0.000 0.000 0.224 96 D C 0.225 176.532 176.300 0.011 0.000 1.123 96 D CA -0.177 53.828 54.000 0.008 0.000 0.833 96 D CB -0.585 40.221 40.800 0.011 0.000 0.946 96 D HN 0.429 nan 8.370 nan 0.000 0.505 97 E N -0.649 119.561 120.200 0.016 0.000 2.263 97 E HA 0.391 4.741 4.350 0.000 0.000 0.264 97 E C -0.930 175.658 176.600 -0.021 0.000 0.923 97 E CA -0.976 55.430 56.400 0.010 0.000 0.802 97 E CB 1.350 31.074 29.700 0.040 0.000 1.228 97 E HN -0.243 nan 8.360 nan 0.000 0.417 98 D N 1.138 121.520 120.400 -0.030 0.000 2.264 98 D HA 0.307 4.947 4.640 0.000 0.000 0.249 98 D C -0.454 175.783 176.300 -0.105 0.000 1.070 98 D CA -0.202 53.766 54.000 -0.053 0.000 0.912 98 D CB 1.119 41.900 40.800 -0.031 0.000 1.193 98 D HN 0.320 nan 8.370 nan 0.000 0.427 99 I N 3.024 123.502 120.570 -0.154 0.000 2.410 99 I HA 0.203 4.373 4.170 0.000 0.000 0.286 99 I C -0.342 175.690 176.117 -0.141 0.000 1.009 99 I CA -0.723 60.418 61.300 -0.265 0.000 1.111 99 I CB 1.390 39.025 38.000 -0.609 0.000 1.262 99 I HN 0.162 nan 8.210 nan 0.000 0.443 100 L N 7.593 128.757 121.223 -0.097 0.000 2.282 100 L HA 0.566 4.906 4.340 0.000 0.000 0.288 100 L C -0.405 176.457 176.870 -0.014 0.000 1.033 100 L CA -0.088 54.727 54.840 -0.041 0.000 0.807 100 L CB 1.325 43.365 42.059 -0.030 0.000 1.209 100 L HN 0.642 nan 8.230 nan 0.000 0.423 101 M N 5.926 125.536 119.600 0.016 0.000 2.300 101 M HA 0.574 5.054 4.480 0.000 0.000 0.348 101 M C -1.665 174.662 176.300 0.045 0.000 1.151 101 M CA -0.375 54.967 55.300 0.069 0.000 1.046 101 M CB 0.904 33.575 32.600 0.118 0.000 1.647 101 M HN 0.655 nan 8.290 nan 0.000 0.451 102 L N 3.761 125.044 121.223 0.100 0.000 2.359 102 L HA 0.534 4.874 4.340 0.000 0.000 0.256 102 L C -1.471 175.573 176.870 0.291 0.000 1.026 102 L CA -0.902 53.983 54.840 0.076 0.000 0.828 102 L CB 2.460 44.549 42.059 0.050 0.000 1.406 102 L HN 0.643 nan 8.230 nan 0.000 0.413 103 Y N -0.663 119.665 120.300 0.047 0.000 2.361 103 Y HA 0.221 4.771 4.550 0.000 0.000 0.332 103 Y C 1.198 177.129 175.900 0.051 0.000 1.101 103 Y CA -0.863 57.269 58.100 0.053 0.000 1.137 103 Y CB 2.024 40.513 38.460 0.049 0.000 1.207 103 Y HN 0.796 nan 8.280 nan 0.000 0.463 104 G N 0.696 109.621 108.800 0.209 0.000 2.650 104 G HA2 -0.182 3.778 3.960 0.000 0.000 0.214 104 G HA3 -0.182 3.778 3.960 0.000 0.000 0.214 104 G C 0.276 175.251 174.900 0.126 0.000 1.136 104 G CA 0.366 45.548 45.100 0.137 0.000 0.789 104 G HN 0.742 nan 8.290 nan 0.000 0.536 105 D N -0.423 120.062 120.400 0.142 0.000 2.501 105 D HA 0.195 4.835 4.640 0.000 0.000 0.226 105 D C 0.175 176.544 176.300 0.115 0.000 1.198 105 D CA -0.418 53.647 54.000 0.108 0.000 0.830 105 D CB 0.528 41.373 40.800 0.075 0.000 1.014 105 D HN 0.032 nan 8.370 nan 0.000 0.496 106 V N 2.193 122.184 119.914 0.127 0.000 2.313 106 V HA 0.225 4.345 4.120 0.000 0.000 0.262 106 V C -1.515 174.613 176.094 0.056 0.000 1.011 106 V CA -1.092 61.259 62.300 0.084 0.000 0.858 106 V CB 1.512 33.383 31.823 0.080 0.000 1.104 106 V HN 0.037 nan 8.190 nan 0.000 0.456 107 P HA -0.056 nan 4.420 nan 0.000 0.223 107 P C 1.144 178.434 177.300 -0.018 0.000 1.151 107 P CA 0.961 64.063 63.100 0.003 0.000 0.787 107 P CB 0.567 32.206 31.700 -0.103 0.000 0.788 108 L N -1.048 120.172 121.223 -0.006 0.000 2.591 108 L HA 0.141 4.481 4.340 0.000 0.000 0.228 108 L C 1.277 178.164 176.870 0.029 0.000 1.133 108 L CA -0.708 54.146 54.840 0.024 0.000 0.880 108 L CB -0.524 41.550 42.059 0.025 0.000 1.033 108 L HN -0.052 nan 8.230 nan 0.000 0.450 109 I N 1.517 122.100 120.570 0.021 0.000 2.821 109 I HA -0.114 4.056 4.170 0.000 0.000 0.294 109 I C 0.933 177.064 176.117 0.023 0.000 1.210 109 I CA 0.119 61.424 61.300 0.009 0.000 1.430 109 I CB 0.538 38.536 38.000 -0.003 0.000 1.356 109 I HN 0.147 nan 8.210 nan 0.000 0.563 110 S N 5.757 121.464 115.700 0.011 0.000 2.617 110 S HA 0.395 4.865 4.470 0.000 0.000 0.283 110 S C 1.013 175.618 174.600 0.007 0.000 1.189 110 S CA -0.644 57.565 58.200 0.015 0.000 1.036 110 S CB 1.651 64.855 63.200 0.006 0.000 1.014 110 S HN 0.498 nan 8.310 nan 0.000 0.522 111 V N 2.320 122.240 119.914 0.011 0.000 2.343 111 V HA -0.086 4.034 4.120 0.000 0.000 0.247 111 V C 3.296 179.388 176.094 -0.004 0.000 1.051 111 V CA 2.633 64.935 62.300 0.004 0.000 1.036 111 V CB -1.871 29.955 31.823 0.006 0.000 0.654 111 V HN 1.047 nan 8.190 nan 0.000 0.451 112 E N -0.234 119.964 120.200 -0.003 0.000 2.049 112 E HA -0.351 3.999 4.350 0.000 0.000 0.198 112 E C 2.177 178.770 176.600 -0.011 0.000 1.007 112 E CA 2.463 58.859 56.400 -0.007 0.000 0.809 112 E CB -1.430 28.267 29.700 -0.006 0.000 0.749 112 E HN 0.642 nan 8.360 nan 0.000 0.450 113 T N 0.590 115.138 114.554 -0.011 0.000 2.777 113 T HA 0.003 4.353 4.350 0.000 0.000 0.266 113 T C 2.137 176.823 174.700 -0.023 0.000 1.040 113 T CA 1.189 63.279 62.100 -0.017 0.000 1.141 113 T CB -0.281 68.577 68.868 -0.016 0.000 0.868 113 T HN 0.352 nan 8.240 nan 0.000 0.444 114 L N 0.856 122.067 121.223 -0.020 0.000 2.083 114 L HA -0.121 4.219 4.340 0.000 0.000 0.209 114 L C 2.807 179.664 176.870 -0.021 0.000 1.083 114 L CA 1.169 55.995 54.840 -0.023 0.000 0.752 114 L CB -0.490 41.559 42.059 -0.018 0.000 0.899 114 L HN 0.237 nan 8.230 nan 0.000 0.433 115 Q N 0.353 120.142 119.800 -0.017 0.000 2.167 115 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 115 Q C 2.237 178.226 176.000 -0.018 0.000 0.970 115 Q CA 1.413 57.206 55.803 -0.016 0.000 0.855 115 Q CB 0.012 28.742 28.738 -0.013 0.000 0.911 115 Q HN 0.270 nan 8.270 nan 0.000 0.438 116 R N -0.525 119.963 120.500 -0.021 0.000 2.092 116 R HA -0.088 4.252 4.340 0.000 0.000 0.231 116 R C 2.153 178.434 176.300 -0.032 0.000 1.119 116 R CA 1.201 57.286 56.100 -0.025 0.000 0.970 116 R CB -0.466 29.817 30.300 -0.027 0.000 0.864 116 R HN 0.293 nan 8.270 nan 0.000 0.440 117 L N 1.378 122.580 121.223 -0.035 0.000 2.093 117 L HA -0.130 4.210 4.340 0.000 0.000 0.208 117 L C 2.306 179.160 176.870 -0.027 0.000 1.085 117 L CA 1.580 56.396 54.840 -0.039 0.000 0.755 117 L CB -0.216 41.818 42.059 -0.041 0.000 0.904 117 L HN -0.007 nan 8.230 nan 0.000 0.435 118 R N -0.219 120.268 120.500 -0.022 0.000 2.080 118 R HA -0.156 4.184 4.340 0.000 0.000 0.236 118 R C 1.914 178.207 176.300 -0.012 0.000 1.137 118 R CA 1.741 57.832 56.100 -0.015 0.000 0.943 118 R CB -0.771 29.520 30.300 -0.015 0.000 0.846 118 R HN 0.484 nan 8.270 nan 0.000 0.431 119 D N 0.735 121.126 120.400 -0.014 0.000 2.117 119 D HA -0.136 4.504 4.640 0.000 0.000 0.197 119 D C 1.788 178.081 176.300 -0.011 0.000 0.987 119 D CA 1.464 55.457 54.000 -0.012 0.000 0.829 119 D CB -0.263 40.529 40.800 -0.013 0.000 0.961 119 D HN 0.242 nan 8.370 nan 0.000 0.460 120 A N 0.965 123.774 122.820 -0.019 0.000 2.019 120 A HA -0.142 4.178 4.320 0.000 0.000 0.219 120 A C 1.434 179.013 177.584 -0.008 0.000 1.164 120 A CA 0.430 52.455 52.037 -0.020 0.000 0.644 120 A CB -0.442 18.534 19.000 -0.040 0.000 0.805 120 A HN 0.004 nan 8.150 nan 0.000 0.449 121 K N 1.435 121.834 120.400 -0.003 0.000 2.402 121 K HA 0.062 4.382 4.320 0.000 0.000 0.279 121 K C -2.648 173.966 176.600 0.023 0.000 1.082 121 K CA -1.122 55.174 56.287 0.014 0.000 1.080 121 K CB 0.088 32.599 32.500 0.018 0.000 0.899 121 K HN 0.101 nan 8.250 nan 0.000 0.469 122 P HA 0.020 nan 4.420 nan 0.000 0.272 122 P C -0.662 176.665 177.300 0.046 0.000 1.223 122 P CA -0.366 62.755 63.100 0.036 0.000 0.784 122 P CB 0.498 32.222 31.700 0.041 0.000 0.923 123 Q N 1.534 121.357 119.800 0.038 0.000 2.271 123 Q HA 0.156 4.496 4.340 0.000 0.000 0.273 123 Q C 1.338 177.371 176.000 0.056 0.000 1.051 123 Q CA 1.507 57.333 55.803 0.038 0.000 0.901 123 Q CB -0.211 28.543 28.738 0.026 0.000 1.174 123 Q HN 0.852 nan 8.270 nan 0.000 0.385 124 G N 2.944 111.784 108.800 0.066 0.000 2.184 124 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 124 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 124 G C 0.441 175.449 174.900 0.179 0.000 0.975 124 G CA 0.407 45.565 45.100 0.097 0.000 0.642 124 G HN 0.866 nan 8.290 nan 0.000 0.536 125 G N -0.824 108.070 108.800 0.157 0.000 3.019 125 G HA2 0.764 4.724 3.960 0.000 0.000 0.152 125 G HA3 0.764 4.724 3.960 0.000 0.000 0.152 125 G C -0.375 174.656 174.900 0.219 0.000 1.320 125 G CA -0.453 44.757 45.100 0.182 0.000 1.013 125 G HN 0.793 nan 8.290 nan 0.000 0.593 126 I N -0.471 120.179 120.570 0.134 0.000 2.752 126 I HA 0.463 4.633 4.170 0.000 0.000 0.295 126 I C -0.243 175.907 176.117 0.054 0.000 1.219 126 I CA -0.901 60.471 61.300 0.119 0.000 1.030 126 I CB 2.674 40.726 38.000 0.087 0.000 1.259 126 I HN 0.591 nan 8.210 nan 0.000 0.423 127 G N 5.117 113.942 108.800 0.042 0.000 2.415 127 G HA2 0.610 4.570 3.960 0.000 0.000 0.317 127 G HA3 0.610 4.570 3.960 0.000 0.000 0.317 127 G C -1.410 173.485 174.900 -0.008 0.000 1.152 127 G CA -0.290 44.814 45.100 0.006 0.000 0.956 127 G HN 0.356 nan 8.290 nan 0.000 0.458 128 L N 3.038 124.243 121.223 -0.029 0.000 2.322 128 L HA 0.678 5.018 4.340 0.000 0.000 0.281 128 L C -0.719 176.111 176.870 -0.067 0.000 1.014 128 L CA -1.068 53.749 54.840 -0.039 0.000 0.815 128 L CB 1.928 43.968 42.059 -0.033 0.000 1.247 128 L HN 0.389 nan 8.230 nan 0.000 0.421 129 L N 5.092 126.276 121.223 -0.066 0.000 2.264 129 L HA 0.704 5.044 4.340 0.000 0.000 0.289 129 L C -0.072 176.771 176.870 -0.046 0.000 1.044 129 L CA 0.447 55.243 54.840 -0.073 0.000 0.807 129 L CB 1.091 43.104 42.059 -0.077 0.000 1.192 129 L HN 0.867 nan 8.230 nan 0.000 0.425 130 T N 2.511 117.069 114.554 0.007 0.000 2.901 130 T HA 0.880 5.230 4.350 0.000 0.000 0.293 130 T C -0.623 174.181 174.700 0.174 0.000 1.084 130 T CA -0.267 61.876 62.100 0.071 0.000 1.008 130 T CB 1.698 70.624 68.868 0.097 0.000 1.170 130 T HN 0.783 nan 8.240 nan 0.000 0.509 131 V N -3.347 116.594 119.914 0.046 0.000 2.971 131 V HA 0.997 5.117 4.120 0.000 0.000 0.309 131 V C -0.474 175.574 176.094 -0.076 0.000 1.130 131 V CA -1.109 61.175 62.300 -0.026 0.000 0.964 131 V CB 0.986 32.771 31.823 -0.064 0.000 1.029 131 V HN 1.395 nan 8.190 nan 0.000 0.427 132 K N 3.343 123.669 120.400 -0.123 0.000 2.281 132 K HA 0.834 5.154 4.320 0.000 0.000 0.272 132 K C -0.872 175.688 176.600 -0.068 0.000 1.048 132 K CA -0.416 55.813 56.287 -0.096 0.000 0.898 132 K CB 0.796 33.219 32.500 -0.128 0.000 1.128 132 K HN 0.821 nan 8.250 nan 0.000 0.460 133 L N 1.556 122.755 121.223 -0.040 0.000 2.344 133 L HA 0.362 4.702 4.340 0.000 0.000 0.272 133 L C 0.549 177.417 176.870 -0.003 0.000 1.035 133 L CA -1.169 53.660 54.840 -0.018 0.000 0.807 133 L CB 1.770 43.832 42.059 0.005 0.000 1.237 133 L HN 0.683 nan 8.230 nan 0.000 0.442 134 D N 0.243 120.644 120.400 0.001 0.000 2.117 134 D HA -0.123 4.517 4.640 0.000 0.000 0.197 134 D C 0.279 176.589 176.300 0.016 0.000 0.987 134 D CA 1.566 55.568 54.000 0.004 0.000 0.829 134 D CB 0.062 40.864 40.800 0.003 0.000 0.961 134 D HN 0.511 nan 8.370 nan 0.000 0.460 135 D N -0.364 120.052 120.400 0.028 0.000 2.420 135 D HA 0.148 4.788 4.640 0.000 0.000 0.255 135 D C -2.227 174.114 176.300 0.068 0.000 1.185 135 D CA -1.880 52.141 54.000 0.036 0.000 0.904 135 D CB 1.672 42.487 40.800 0.026 0.000 1.102 135 D HN -0.120 nan 8.370 nan 0.000 0.534 136 P HA 0.069 nan 4.420 nan 0.000 0.255 136 P C -0.182 177.175 177.300 0.095 0.000 1.357 136 P CA -0.208 62.971 63.100 0.133 0.000 0.839 136 P CB -0.130 31.630 31.700 0.099 0.000 1.356 137 T N 0.828 115.369 114.554 -0.022 0.000 2.867 137 T HA 0.305 4.655 4.350 0.000 0.000 0.297 137 T C 1.487 175.837 174.700 -0.583 0.000 0.989 137 T CA 1.426 63.367 62.100 -0.265 0.000 1.159 137 T CB -0.026 68.722 68.868 -0.200 0.000 0.928 137 T HN 0.373 nan 8.240 nan 0.000 0.538 138 G N 2.388 110.516 108.800 -1.120 0.000 2.176 138 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 138 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 138 G C -0.113 174.395 174.900 -0.653 0.000 0.979 138 G CA -0.138 44.408 45.100 -0.923 0.000 0.641 138 G HN 0.716 nan 8.290 nan 0.000 0.530 139 Y N 0.049 120.280 120.300 -0.115 0.000 2.549 139 Y HA 0.568 5.118 4.550 0.000 0.000 0.339 139 Y C 1.202 177.109 175.900 0.011 0.000 1.053 139 Y CA -0.684 57.398 58.100 -0.029 0.000 1.105 139 Y CB 1.588 40.033 38.460 -0.025 0.000 1.258 139 Y HN 0.263 nan 8.280 nan 0.000 0.478 140 G N 1.913 110.825 108.800 0.186 0.000 2.305 140 G HA2 0.227 4.187 3.960 0.000 0.000 0.243 140 G HA3 0.227 4.187 3.960 0.000 0.000 0.243 140 G C -0.469 174.478 174.900 0.078 0.000 1.288 140 G CA -0.375 44.773 45.100 0.080 0.000 0.901 140 G HN 0.350 nan 8.290 nan 0.000 0.516 141 R N 1.334 121.867 120.500 0.055 0.000 2.254 141 R HA 0.295 4.635 4.340 0.000 0.000 0.318 141 R C 0.431 176.738 176.300 0.013 0.000 1.031 141 R CA -1.126 54.999 56.100 0.042 0.000 0.905 141 R CB 0.832 31.158 30.300 0.044 0.000 1.050 141 R HN 0.331 nan 8.270 nan 0.000 0.456 142 I N 3.525 124.099 120.570 0.007 0.000 2.396 142 I HA 0.114 4.284 4.170 0.000 0.000 0.289 142 I C 0.691 176.793 176.117 -0.025 0.000 1.056 142 I CA -0.009 61.285 61.300 -0.011 0.000 1.365 142 I CB 0.410 38.408 38.000 -0.002 0.000 1.407 142 I HN 0.585 nan 8.210 nan 0.000 0.509 143 T N 5.309 119.833 114.554 -0.049 0.000 2.859 143 T HA 0.721 5.071 4.350 0.000 0.000 0.281 143 T C -0.052 174.586 174.700 -0.103 0.000 1.005 143 T CA -0.940 61.120 62.100 -0.066 0.000 1.025 143 T CB 2.015 70.839 68.868 -0.073 0.000 0.977 143 T HN 0.556 nan 8.240 nan 0.000 0.458 144 R N 1.325 121.770 120.500 -0.092 0.000 2.744 144 R HA 0.525 4.865 4.340 0.000 0.000 0.279 144 R C -0.820 175.419 176.300 -0.102 0.000 0.977 144 R CA -0.851 55.184 56.100 -0.107 0.000 0.906 144 R CB 2.268 32.533 30.300 -0.058 0.000 1.197 144 R HN 0.696 nan 8.270 nan 0.000 0.463 145 E N 2.254 122.382 120.200 -0.120 0.000 2.182 145 E HA 0.178 4.528 4.350 0.000 0.000 0.258 145 E C -0.841 175.750 176.600 -0.016 0.000 0.879 145 E CA -0.564 55.797 56.400 -0.065 0.000 0.754 145 E CB 1.175 30.829 29.700 -0.075 0.000 1.162 145 E HN 0.520 nan 8.360 nan 0.000 0.419 146 N N 2.337 121.035 118.700 -0.003 0.000 2.758 146 N HA -0.222 4.518 4.740 0.000 0.000 0.248 146 N C 0.691 176.207 175.510 0.010 0.000 1.076 146 N CA 1.257 54.313 53.050 0.011 0.000 0.696 146 N CB -1.174 37.330 38.487 0.028 0.000 0.979 146 N HN 1.027 nan 8.380 nan 0.000 0.550 147 G N -1.191 107.607 108.800 -0.002 0.000 2.179 147 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 147 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 147 G C -0.030 174.868 174.900 -0.002 0.000 0.977 147 G CA 0.907 46.008 45.100 0.001 0.000 0.641 147 G HN 0.519 nan 8.290 nan 0.000 0.533 148 K N 0.659 121.053 120.400 -0.009 0.000 2.185 148 K HA 0.568 4.888 4.320 0.000 0.000 0.269 148 K C 0.304 176.849 176.600 -0.092 0.000 0.987 148 K CA -0.859 55.422 56.287 -0.009 0.000 0.865 148 K CB 2.721 35.259 32.500 0.064 0.000 1.090 148 K HN 0.017 nan 8.250 nan 0.000 0.450 149 V N 3.258 123.125 119.914 -0.079 0.000 2.493 149 V HA -0.065 4.055 4.120 0.000 0.000 0.292 149 V C 1.410 177.344 176.094 -0.266 0.000 1.016 149 V CA 0.691 62.914 62.300 -0.127 0.000 1.097 149 V CB 0.455 32.237 31.823 -0.068 0.000 0.947 149 V HN 1.028 nan 8.190 nan 0.000 0.479 150 T N 0.818 115.125 114.554 -0.411 0.000 3.010 150 T HA 0.553 4.903 4.350 0.000 0.000 0.257 150 T C 0.606 175.104 174.700 -0.338 0.000 1.020 150 T CA 0.370 62.012 62.100 -0.764 0.000 0.938 150 T CB 0.655 68.910 68.868 -1.023 0.000 1.049 150 T HN 1.183 nan 8.240 nan 0.000 0.522 151 G N 0.478 109.162 108.800 -0.192 0.000 2.315 151 G HA2 0.487 4.447 3.960 0.000 0.000 0.294 151 G HA3 0.487 4.447 3.960 0.000 0.000 0.294 151 G C -2.320 172.539 174.900 -0.067 0.000 1.300 151 G CA -1.005 44.033 45.100 -0.103 0.000 0.843 151 G HN 0.324 nan 8.290 nan 0.000 0.527 152 I N 0.002 120.551 120.570 -0.034 0.000 2.533 152 I HA 0.516 4.686 4.170 0.000 0.000 0.290 152 I C -0.616 175.497 176.117 -0.007 0.000 1.056 152 I CA -1.120 60.169 61.300 -0.019 0.000 1.057 152 I CB 2.456 40.449 38.000 -0.012 0.000 1.240 152 I HN 0.292 nan 8.210 nan 0.000 0.423 153 V N 5.195 125.105 119.914 -0.006 0.000 2.409 153 V HA 0.333 4.453 4.120 0.000 0.000 0.291 153 V C 0.077 176.163 176.094 -0.013 0.000 1.020 153 V CA -0.842 61.459 62.300 0.001 0.000 0.848 153 V CB 1.536 33.361 31.823 0.004 0.000 0.990 153 V HN 0.579 nan 8.190 nan 0.000 0.430 154 E N 1.770 121.937 120.200 -0.055 0.000 2.404 154 E HA 0.033 4.383 4.350 0.000 0.000 0.261 154 E C 0.937 177.542 176.600 0.008 0.000 1.074 154 E CA 0.056 56.404 56.400 -0.086 0.000 0.917 154 E CB 0.744 30.271 29.700 -0.288 0.000 0.965 154 E HN 0.740 nan 8.360 nan 0.000 0.433 155 H N 2.680 121.718 119.070 -0.052 0.000 2.319 155 H HA -0.123 4.433 4.556 0.000 0.000 0.297 155 H C 1.325 176.641 175.328 -0.020 0.000 1.097 155 H CA 2.072 58.099 56.048 -0.034 0.000 1.285 155 H CB 0.432 30.159 29.762 -0.058 0.000 1.368 155 H HN 0.191 nan 8.280 nan 0.000 0.495 156 K N 0.111 120.506 120.400 -0.009 0.000 2.209 156 K HA -0.096 4.224 4.320 0.000 0.000 0.204 156 K C 1.375 177.947 176.600 -0.047 0.000 1.048 156 K CA 1.587 57.849 56.287 -0.041 0.000 0.940 156 K CB -0.100 32.430 32.500 0.050 0.000 0.729 156 K HN 0.563 nan 8.250 nan 0.000 0.451 157 D N 0.236 120.631 120.400 -0.009 0.000 2.301 157 D HA 0.052 4.692 4.640 0.000 0.000 0.206 157 D C 0.355 176.639 176.300 -0.028 0.000 0.979 157 D CA 0.200 54.207 54.000 0.011 0.000 0.874 157 D CB 0.160 41.012 40.800 0.086 0.000 0.968 157 D HN 0.104 nan 8.370 nan 0.000 0.510 158 A N 0.897 123.681 122.820 -0.059 0.000 2.445 158 A HA 0.416 4.736 4.320 0.000 0.000 0.242 158 A C 0.861 178.394 177.584 -0.085 0.000 1.075 158 A CA -0.226 51.774 52.037 -0.061 0.000 0.777 158 A CB 0.050 19.018 19.000 -0.052 0.000 1.013 158 A HN 0.203 nan 8.150 nan 0.000 0.493 159 T N -0.612 113.909 114.554 -0.054 0.000 2.847 159 T HA 0.265 4.615 4.350 0.000 0.000 0.279 159 T C 0.507 175.177 174.700 -0.050 0.000 0.984 159 T CA -0.014 62.056 62.100 -0.050 0.000 0.988 159 T CB 0.613 69.464 68.868 -0.030 0.000 1.040 159 T HN 0.554 nan 8.240 nan 0.000 0.528 160 D N 0.913 121.288 120.400 -0.041 0.000 2.106 160 D HA -0.133 4.507 4.640 0.000 0.000 0.191 160 D C 1.919 178.211 176.300 -0.014 0.000 0.997 160 D CA 1.664 55.648 54.000 -0.028 0.000 0.834 160 D CB -0.297 40.492 40.800 -0.019 0.000 0.956 160 D HN 0.741 nan 8.370 nan 0.000 0.448 161 E N 0.828 121.021 120.200 -0.012 0.000 2.097 161 E HA -0.183 4.167 4.350 0.000 0.000 0.196 161 E C 2.207 178.804 176.600 -0.004 0.000 1.000 161 E CA 1.002 57.398 56.400 -0.007 0.000 0.804 161 E CB -0.227 29.469 29.700 -0.008 0.000 0.740 161 E HN 0.395 nan 8.360 nan 0.000 0.454 162 Q N -0.078 119.717 119.800 -0.009 0.000 2.167 162 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 162 Q C 1.861 177.866 176.000 0.009 0.000 0.970 162 Q CA 0.726 56.526 55.803 -0.004 0.000 0.855 162 Q CB 0.006 28.737 28.738 -0.011 0.000 0.911 162 Q HN 0.160 nan 8.270 nan 0.000 0.438 163 R N 0.107 120.612 120.500 0.009 0.000 2.357 163 R HA -0.118 4.222 4.340 0.000 0.000 0.202 163 R C 1.761 178.091 176.300 0.049 0.000 1.047 163 R CA 0.462 56.590 56.100 0.046 0.000 1.034 163 R CB 0.090 30.417 30.300 0.044 0.000 0.875 163 R HN 0.127 nan 8.270 nan 0.000 0.473 164 Q N 0.656 120.472 119.800 0.027 0.000 2.230 164 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 164 Q C 0.153 176.165 176.000 0.020 0.000 0.963 164 Q CA 0.717 56.533 55.803 0.021 0.000 0.866 164 Q CB 0.221 28.965 28.738 0.010 0.000 0.931 164 Q HN 0.272 nan 8.270 nan 0.000 0.452 165 I N 1.623 122.206 120.570 0.021 0.000 2.668 165 I HA -0.126 4.044 4.170 0.000 0.000 0.285 165 I C 1.107 177.239 176.117 0.024 0.000 1.168 165 I CA 0.488 61.798 61.300 0.016 0.000 1.424 165 I CB 0.623 38.630 38.000 0.012 0.000 1.377 165 I HN 0.213 nan 8.210 nan 0.000 0.560 166 Q N 3.914 123.721 119.800 0.011 0.000 2.384 166 Q HA 0.084 4.424 4.340 0.000 0.000 0.207 166 Q C 0.273 176.273 176.000 0.000 0.000 0.904 166 Q CA 0.117 55.926 55.803 0.010 0.000 0.933 166 Q CB 0.413 29.149 28.738 -0.003 0.000 1.077 166 Q HN 0.592 nan 8.270 nan 0.000 0.522 167 E N 2.100 122.298 120.200 -0.003 0.000 2.104 167 E HA 0.137 4.487 4.350 0.000 0.000 0.278 167 E C -0.737 175.869 176.600 0.010 0.000 1.127 167 E CA -0.313 56.084 56.400 -0.004 0.000 0.897 167 E CB 0.299 30.003 29.700 0.008 0.000 1.043 167 E HN 0.154 nan 8.360 nan 0.000 0.410 168 I N 1.398 121.966 120.570 -0.002 0.000 2.707 168 I HA 0.407 4.577 4.170 0.000 0.000 0.309 168 I C -0.202 175.899 176.117 -0.027 0.000 1.001 168 I CA -1.061 60.241 61.300 0.004 0.000 1.129 168 I CB 1.322 39.330 38.000 0.013 0.000 1.308 168 I HN 0.176 nan 8.210 nan 0.000 0.466 169 N N 1.530 120.224 118.700 -0.011 0.000 2.488 169 N HA 0.213 4.953 4.740 0.000 0.000 0.274 169 N C 0.872 176.337 175.510 -0.076 0.000 1.111 169 N CA 0.368 53.403 53.050 -0.025 0.000 0.974 169 N CB 1.041 39.533 38.487 0.008 0.000 1.089 169 N HN 0.876 nan 8.380 nan 0.000 0.465 170 T N 0.498 114.985 114.554 -0.112 0.000 3.067 170 T HA 0.243 4.593 4.350 0.000 0.000 0.257 170 T C 1.325 175.879 174.700 -0.243 0.000 1.105 170 T CA 0.630 62.622 62.100 -0.180 0.000 1.104 170 T CB -0.232 68.530 68.868 -0.176 0.000 0.925 170 T HN 0.730 nan 8.240 nan 0.000 0.498 171 G N 1.408 110.094 108.800 -0.190 0.000 2.284 171 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 171 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 171 G C 0.034 174.745 174.900 -0.314 0.000 1.009 171 G CA -0.194 44.737 45.100 -0.281 0.000 0.625 171 G HN 0.623 nan 8.290 nan 0.000 0.501 172 I N 2.449 122.837 120.570 -0.303 0.000 2.471 172 I HA 0.536 4.706 4.170 0.000 0.000 0.286 172 I C 0.389 176.455 176.117 -0.085 0.000 1.079 172 I CA -0.412 60.775 61.300 -0.189 0.000 1.398 172 I CB 0.897 38.792 38.000 -0.174 0.000 1.403 172 I HN 0.416 nan 8.210 nan 0.000 0.530 173 L N 6.348 127.550 121.223 -0.036 0.000 2.622 173 L HA 0.729 5.069 4.340 0.000 0.000 0.258 173 L C -1.134 175.747 176.870 0.018 0.000 0.996 173 L CA -0.716 54.124 54.840 -0.000 0.000 0.858 173 L CB 1.837 43.913 42.059 0.029 0.000 1.449 173 L HN 0.533 nan 8.230 nan 0.000 0.411 174 I N 0.721 121.308 120.570 0.028 0.000 2.619 174 I HA 0.958 5.128 4.170 0.000 0.000 0.292 174 I C -1.013 175.146 176.117 0.069 0.000 1.100 174 I CA -0.360 60.956 61.300 0.027 0.000 1.043 174 I CB 1.835 39.836 38.000 0.002 0.000 1.239 174 I HN 1.215 nan 8.210 nan 0.000 0.420 175 A N 5.751 128.613 122.820 0.070 0.000 2.588 175 A HA 0.411 4.731 4.320 0.000 0.000 0.290 175 A C -1.459 176.137 177.584 0.020 0.000 1.136 175 A CA -0.793 51.316 52.037 0.119 0.000 0.681 175 A CB 1.452 20.635 19.000 0.305 0.000 1.282 175 A HN 0.736 nan 8.150 nan 0.000 0.421 176 N N 0.335 119.031 118.700 -0.006 0.000 2.513 176 N HA 0.148 4.888 4.740 0.000 0.000 0.268 176 N C 1.303 176.750 175.510 -0.106 0.000 1.180 176 N CA 0.732 53.745 53.050 -0.062 0.000 0.948 176 N CB 1.471 39.921 38.487 -0.062 0.000 1.083 176 N HN 0.822 nan 8.380 nan 0.000 0.455 177 G N 3.390 112.150 108.800 -0.066 0.000 2.513 177 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 177 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 177 G C 1.397 176.290 174.900 -0.011 0.000 1.160 177 G CA 1.355 46.463 45.100 0.014 0.000 0.767 177 G HN 0.772 nan 8.290 nan 0.000 0.571 178 A N 0.906 123.679 122.820 -0.078 0.000 1.883 178 A HA -0.098 4.223 4.320 0.000 0.000 0.217 178 A C 2.127 179.538 177.584 -0.289 0.000 1.186 178 A CA 2.159 54.116 52.037 -0.133 0.000 0.624 178 A CB -0.514 18.420 19.000 -0.110 0.000 0.822 178 A HN 0.341 nan 8.150 nan 0.000 0.444 179 D N -0.555 119.587 120.400 -0.429 0.000 2.117 179 D HA -0.150 4.490 4.640 0.000 0.000 0.197 179 D C 2.011 177.522 176.300 -1.316 0.000 0.987 179 D CA 1.240 54.653 54.000 -0.979 0.000 0.829 179 D CB -0.319 39.879 40.800 -1.004 0.000 0.961 179 D HN 0.266 nan 8.370 nan 0.000 0.460 180 M N 0.909 120.135 119.600 -0.623 0.000 2.080 180 M HA -0.163 4.317 4.480 0.000 0.000 0.260 180 M C 2.025 178.270 176.300 -0.090 0.000 1.068 180 M CA 1.409 56.612 55.300 -0.161 0.000 1.109 180 M CB -0.635 32.061 32.600 0.160 0.000 1.342 180 M HN 0.013 nan 8.290 nan 0.000 0.405 181 K N -0.960 119.365 120.400 -0.125 0.000 2.057 181 K HA -0.146 4.174 4.320 0.000 0.000 0.207 181 K C 2.199 178.728 176.600 -0.118 0.000 1.049 181 K CA 0.897 57.117 56.287 -0.112 0.000 0.931 181 K CB -0.269 32.158 32.500 -0.121 0.000 0.714 181 K HN 0.276 nan 8.250 nan 0.000 0.440 182 R N 0.353 120.718 120.500 -0.225 0.000 2.083 182 R HA -0.150 4.190 4.340 0.000 0.000 0.237 182 R C 2.089 178.404 176.300 0.026 0.000 1.137 182 R CA 1.715 57.722 56.100 -0.156 0.000 0.951 182 R CB -0.082 30.058 30.300 -0.267 0.000 0.851 182 R HN 0.345 nan 8.270 nan 0.000 0.434 183 W N 0.760 122.084 121.300 0.041 0.000 2.379 183 W HA -0.079 4.581 4.660 0.000 0.000 0.307 183 W C 2.144 178.694 176.519 0.051 0.000 1.200 183 W CA 0.263 57.639 57.345 0.052 0.000 1.297 183 W CB -1.230 28.271 29.460 0.067 0.000 1.140 183 W HN 0.103 nan 8.180 nan 0.000 0.507 184 L N 0.654 122.038 121.223 0.267 0.000 2.081 184 L HA -0.245 4.095 4.340 0.000 0.000 0.212 184 L C 2.606 179.529 176.870 0.089 0.000 1.080 184 L CA 1.688 56.621 54.840 0.155 0.000 0.754 184 L CB -1.168 40.935 42.059 0.073 0.000 0.893 184 L HN -0.078 nan 8.230 nan 0.000 0.433 185 A N -0.381 122.475 122.820 0.059 0.000 2.070 185 A HA -0.166 4.155 4.320 0.000 0.000 0.220 185 A C 2.027 179.650 177.584 0.065 0.000 1.159 185 A CA 1.278 53.332 52.037 0.028 0.000 0.656 185 A CB -0.239 18.762 19.000 0.003 0.000 0.800 185 A HN 0.365 nan 8.150 nan 0.000 0.453 186 K N -0.294 120.173 120.400 0.112 0.000 2.437 186 K HA 0.290 4.610 4.320 0.000 0.000 0.198 186 K C -0.518 176.162 176.600 0.132 0.000 1.024 186 K CA -0.186 56.171 56.287 0.116 0.000 1.148 186 K CB 0.042 32.622 32.500 0.134 0.000 0.860 186 K HN 0.398 nan 8.250 nan 0.000 0.515 187 L N 2.315 123.634 121.223 0.160 0.000 2.367 187 L HA 0.105 4.445 4.340 0.000 0.000 0.275 187 L C 0.692 177.730 176.870 0.280 0.000 1.129 187 L CA -0.091 54.880 54.840 0.219 0.000 0.839 187 L CB 0.727 42.957 42.059 0.284 0.000 1.133 187 L HN 0.145 nan 8.230 nan 0.000 0.453 188 T N -1.344 113.298 114.554 0.147 0.000 2.942 188 T HA 0.323 4.673 4.350 0.000 0.000 0.289 188 T C 0.161 174.700 174.700 -0.269 0.000 1.044 188 T CA -0.996 61.122 62.100 0.030 0.000 1.023 188 T CB 1.682 70.545 68.868 -0.008 0.000 1.123 188 T HN 0.605 nan 8.240 nan 0.000 0.512 189 N N 0.619 119.017 118.700 -0.504 0.000 2.546 189 N HA 0.051 4.791 4.740 0.000 0.000 0.286 189 N C -0.778 174.491 175.510 -0.403 0.000 1.259 189 N CA -0.662 51.974 53.050 -0.690 0.000 0.939 189 N CB -0.364 37.494 38.487 -1.048 0.000 1.243 189 N HN 0.447 nan 8.380 nan 0.000 0.511 190 N N 1.661 120.196 118.700 -0.275 0.000 3.298 190 N HA 0.079 4.819 4.740 0.000 0.000 0.292 190 N C -0.726 174.681 175.510 -0.172 0.000 1.271 190 N CA -0.085 52.857 53.050 -0.180 0.000 1.184 190 N CB 0.210 38.632 38.487 -0.108 0.000 1.452 190 N HN 0.623 nan 8.380 nan 0.000 0.534 191 N N -1.601 116.967 118.700 -0.219 0.000 3.204 191 N HA 0.488 5.228 4.740 0.000 0.000 0.285 191 N C 0.726 176.185 175.510 -0.084 0.000 1.536 191 N CA -0.775 52.185 53.050 -0.149 0.000 0.832 191 N CB 0.093 38.428 38.487 -0.252 0.000 1.645 191 N HN -0.094 nan 8.380 nan 0.000 0.586 192 A N -0.016 122.817 122.820 0.022 0.000 1.848 192 A HA -0.246 4.074 4.320 0.000 0.000 0.217 192 A C 1.733 179.336 177.584 0.032 0.000 1.220 192 A CA 1.925 53.986 52.037 0.040 0.000 0.645 192 A CB -1.322 17.726 19.000 0.080 0.000 0.842 192 A HN 0.704 nan 8.150 nan 0.000 0.451 193 Q N -1.484 118.384 119.800 0.114 0.000 2.197 193 Q HA -0.098 4.242 4.340 0.000 0.000 0.207 193 Q C 1.366 177.351 176.000 -0.026 0.000 0.984 193 Q CA 1.351 57.209 55.803 0.091 0.000 0.869 193 Q CB -0.717 28.171 28.738 0.251 0.000 0.906 193 Q HN 1.364 nan 8.270 nan 0.000 0.426 194 G N 1.364 110.083 108.800 -0.135 0.000 2.225 194 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 194 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 194 G C -0.291 174.448 174.900 -0.267 0.000 1.060 194 G CA 0.679 45.657 45.100 -0.204 0.000 0.833 194 G HN 0.394 nan 8.290 nan 0.000 0.498 195 E N -1.735 118.253 120.200 -0.353 0.000 2.428 195 E HA 0.614 4.964 4.350 0.000 0.000 0.259 195 E C -1.030 175.278 176.600 -0.487 0.000 0.930 195 E CA -1.202 55.027 56.400 -0.285 0.000 0.823 195 E CB 1.103 30.812 29.700 0.015 0.000 1.403 195 E HN 0.170 nan 8.360 nan 0.000 0.415 196 Y N 0.807 121.080 120.300 -0.045 0.000 2.454 196 Y HA 0.218 4.768 4.550 0.000 0.000 0.345 196 Y C -0.568 175.436 175.900 0.174 0.000 0.970 196 Y CA -0.459 57.646 58.100 0.007 0.000 1.204 196 Y CB 0.246 38.764 38.460 0.097 0.000 1.122 196 Y HN 0.278 nan 8.280 nan 0.000 0.514 197 Y N 3.985 124.383 120.300 0.164 0.000 2.393 197 Y HA 0.025 4.575 4.550 0.000 0.000 0.338 197 Y C 1.253 177.246 175.900 0.154 0.000 1.029 197 Y CA -0.784 57.396 58.100 0.133 0.000 1.239 197 Y CB 0.886 39.396 38.460 0.082 0.000 1.170 197 Y HN 0.639 nan 8.280 nan 0.000 0.515 198 I N 2.687 123.446 120.570 0.315 0.000 2.676 198 I HA -0.197 3.973 4.170 0.000 0.000 0.259 198 I C 2.399 178.636 176.117 0.201 0.000 1.194 198 I CA 1.590 63.037 61.300 0.245 0.000 1.473 198 I CB -0.391 37.746 38.000 0.228 0.000 1.096 198 I HN 0.716 nan 8.210 nan 0.000 0.443 199 T N -1.225 113.439 114.554 0.183 0.000 3.007 199 T HA -0.132 4.218 4.350 0.000 0.000 0.270 199 T C 1.544 176.305 174.700 0.101 0.000 1.107 199 T CA 1.471 63.636 62.100 0.108 0.000 1.118 199 T CB -0.500 68.390 68.868 0.036 0.000 0.889 199 T HN 0.320 nan 8.240 nan 0.000 0.506 200 D N 1.350 121.848 120.400 0.164 0.000 2.264 200 D HA -0.013 4.627 4.640 0.000 0.000 0.208 200 D C 1.977 178.293 176.300 0.027 0.000 0.966 200 D CA 0.968 55.038 54.000 0.116 0.000 0.864 200 D CB -0.360 40.530 40.800 0.151 0.000 0.933 200 D HN 0.770 nan 8.370 nan 0.000 0.499 201 I N -2.128 118.458 120.570 0.028 0.000 2.567 201 I HA -0.182 3.988 4.170 0.000 0.000 0.257 201 I C 1.704 177.603 176.117 -0.363 0.000 1.184 201 I CA 0.645 61.874 61.300 -0.118 0.000 1.451 201 I CB -0.203 37.852 38.000 0.091 0.000 1.089 201 I HN -0.179 nan 8.210 nan 0.000 0.441 202 I N 2.562 123.022 120.570 -0.183 0.000 2.179 202 I HA -0.242 3.928 4.170 0.000 0.000 0.242 202 I C 3.052 179.065 176.117 -0.172 0.000 1.088 202 I CA 1.780 62.969 61.300 -0.184 0.000 1.357 202 I CB -1.736 36.213 38.000 -0.085 0.000 1.051 202 I HN 0.376 nan 8.210 nan 0.000 0.409 203 A N 0.955 123.711 122.820 -0.106 0.000 1.873 203 A HA -0.140 4.180 4.320 0.000 0.000 0.215 203 A C 2.409 179.949 177.584 -0.073 0.000 1.186 203 A CA 1.167 53.180 52.037 -0.039 0.000 0.616 203 A CB -0.924 18.071 19.000 -0.008 0.000 0.823 203 A HN 0.396 nan 8.150 nan 0.000 0.442 204 L N -0.755 120.362 121.223 -0.177 0.000 2.081 204 L HA -0.271 4.069 4.340 0.000 0.000 0.212 204 L C 3.026 179.659 176.870 -0.394 0.000 1.080 204 L CA 1.228 55.926 54.840 -0.236 0.000 0.754 204 L CB -0.522 41.381 42.059 -0.259 0.000 0.893 204 L HN 0.478 nan 8.230 nan 0.000 0.433 205 A N -1.201 121.221 122.820 -0.663 0.000 1.929 205 A HA -0.235 4.085 4.320 0.000 0.000 0.216 205 A C 2.141 179.637 177.584 -0.146 0.000 1.176 205 A CA 0.977 52.680 52.037 -0.556 0.000 0.628 205 A CB -0.699 17.804 19.000 -0.828 0.000 0.816 205 A HN 0.432 nan 8.150 nan 0.000 0.444 206 Y N 1.344 121.527 120.300 -0.196 0.000 2.224 206 Y HA -0.251 4.299 4.550 0.000 0.000 0.289 206 Y C 2.604 178.471 175.900 -0.056 0.000 1.146 206 Y CA 2.171 60.213 58.100 -0.097 0.000 1.182 206 Y CB -0.262 38.148 38.460 -0.084 0.000 0.983 206 Y HN 0.609 nan 8.280 nan 0.000 0.524 207 Q N -0.588 119.175 119.800 -0.062 0.000 2.435 207 Q HA -0.088 4.252 4.340 0.000 0.000 0.207 207 Q C 1.272 177.217 176.000 -0.092 0.000 0.956 207 Q CA 1.339 57.084 55.803 -0.097 0.000 0.917 207 Q CB -0.268 28.473 28.738 0.005 0.000 0.997 207 Q HN 0.520 nan 8.270 nan 0.000 0.497 208 E N 0.106 120.272 120.200 -0.057 0.000 2.489 208 E HA 0.073 4.423 4.350 0.000 0.000 0.193 208 E C 0.516 177.104 176.600 -0.021 0.000 1.057 208 E CA 0.307 56.715 56.400 0.013 0.000 0.866 208 E CB 0.336 30.117 29.700 0.136 0.000 0.916 208 E HN 0.682 nan 8.360 nan 0.000 0.500 209 G N 1.891 110.620 108.800 -0.119 0.000 2.199 209 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 209 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 209 G C 0.343 175.197 174.900 -0.076 0.000 0.982 209 G CA -0.162 44.859 45.100 -0.132 0.000 0.632 209 G HN 0.036 nan 8.290 nan 0.000 0.529 210 R N 1.258 121.748 120.500 -0.015 0.000 2.641 210 R HA 0.473 4.813 4.340 0.000 0.000 0.269 210 R C 0.677 176.997 176.300 0.033 0.000 1.074 210 R CA 0.278 56.409 56.100 0.051 0.000 1.133 210 R CB 0.279 30.668 30.300 0.148 0.000 1.029 210 R HN 0.829 nan 8.270 nan 0.000 0.488 211 E N 0.995 121.233 120.200 0.062 0.000 2.195 211 E HA 0.492 4.842 4.350 0.000 0.000 0.271 211 E C -0.931 175.714 176.600 0.075 0.000 0.923 211 E CA -0.804 55.646 56.400 0.083 0.000 0.790 211 E CB 1.124 30.864 29.700 0.066 0.000 1.155 211 E HN 0.298 nan 8.360 nan 0.000 0.402 212 I N 2.874 123.489 120.570 0.075 0.000 2.378 212 I HA 0.262 4.432 4.170 0.000 0.000 0.291 212 I C -0.666 175.460 176.117 0.015 0.000 0.992 212 I CA -0.865 60.454 61.300 0.032 0.000 1.154 212 I CB 1.774 39.776 38.000 0.003 0.000 1.315 212 I HN 0.434 nan 8.210 nan 0.000 0.448 213 V N 4.894 124.809 119.914 0.001 0.000 2.630 213 V HA 0.843 4.963 4.120 0.000 0.000 0.305 213 V C 0.150 176.211 176.094 -0.054 0.000 1.046 213 V CA -0.688 61.600 62.300 -0.021 0.000 0.934 213 V CB 1.754 33.566 31.823 -0.019 0.000 1.003 213 V HN 0.852 nan 8.190 nan 0.000 0.451 214 A N 3.977 126.744 122.820 -0.087 0.000 2.330 214 A HA 0.870 5.190 4.320 0.000 0.000 0.327 214 A C -0.907 176.497 177.584 -0.299 0.000 1.155 214 A CA -0.496 51.449 52.037 -0.154 0.000 0.803 214 A CB 1.477 20.410 19.000 -0.112 0.000 1.208 214 A HN 0.638 nan 8.150 nan 0.000 0.477 215 V N 3.461 123.172 119.914 -0.338 0.000 2.735 215 V HA 0.457 4.577 4.120 0.000 0.000 0.310 215 V C -0.724 175.100 176.094 -0.450 0.000 1.061 215 V CA -0.770 61.292 62.300 -0.396 0.000 0.913 215 V CB 1.920 33.634 31.823 -0.182 0.000 1.005 215 V HN 0.969 nan 8.190 nan 0.000 0.428 216 H N 3.570 122.622 119.070 -0.030 0.000 2.573 216 H HA 0.541 5.097 4.556 0.000 0.000 0.351 216 H C -2.422 172.884 175.328 -0.035 0.000 1.163 216 H CA -2.086 53.940 56.048 -0.036 0.000 1.205 216 H CB 2.047 31.789 29.762 -0.032 0.000 1.605 216 H HN 0.427 nan 8.280 nan 0.000 0.525 217 P HA 0.094 nan 4.420 nan 0.000 0.276 217 P C 0.488 177.803 177.300 0.026 0.000 1.261 217 P CA -0.393 62.722 63.100 0.025 0.000 0.800 217 P CB 1.722 33.422 31.700 -0.001 0.000 1.066 218 Q N 0.308 120.113 119.800 0.008 0.000 2.016 218 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 218 Q C 0.443 176.442 176.000 -0.002 0.000 0.978 218 Q CA 1.857 57.663 55.803 0.004 0.000 0.833 218 Q CB 0.049 28.786 28.738 -0.003 0.000 0.895 218 Q HN 0.414 nan 8.270 nan 0.000 0.427 219 R N -1.393 119.102 120.500 -0.007 0.000 2.795 219 R HA 0.370 4.710 4.340 0.000 0.000 0.275 219 R C 0.617 176.907 176.300 -0.017 0.000 0.981 219 R CA -0.463 55.630 56.100 -0.012 0.000 0.917 219 R CB 0.915 31.209 30.300 -0.010 0.000 1.202 219 R HN 0.004 nan 8.270 nan 0.000 0.469 220 L N 0.593 121.803 121.223 -0.021 0.000 2.012 220 L HA -0.233 4.107 4.340 0.000 0.000 0.210 220 L C 2.235 179.090 176.870 -0.026 0.000 1.073 220 L CA 2.070 56.892 54.840 -0.031 0.000 0.748 220 L CB -0.491 41.550 42.059 -0.029 0.000 0.891 220 L HN 0.862 nan 8.230 nan 0.000 0.431 221 S N -0.723 114.969 115.700 -0.013 0.000 2.423 221 S HA -0.288 4.182 4.470 0.000 0.000 0.238 221 S C 1.702 176.298 174.600 -0.006 0.000 1.028 221 S CA 1.582 59.779 58.200 -0.005 0.000 1.000 221 S CB -0.522 62.681 63.200 0.005 0.000 0.797 221 S HN 0.468 nan 8.310 nan 0.000 0.487 222 E N 0.568 120.761 120.200 -0.012 0.000 2.097 222 E HA -0.130 4.220 4.350 0.000 0.000 0.196 222 E C 1.658 178.244 176.600 -0.024 0.000 1.000 222 E CA 1.784 58.176 56.400 -0.013 0.000 0.804 222 E CB -0.197 29.493 29.700 -0.016 0.000 0.740 222 E HN 0.730 nan 8.360 nan 0.000 0.454 223 V N -1.285 118.604 119.914 -0.041 0.000 3.177 223 V HA 0.233 4.353 4.120 0.000 0.000 0.342 223 V C 0.002 176.065 176.094 -0.052 0.000 1.379 223 V CA -0.273 61.988 62.300 -0.064 0.000 1.191 223 V CB 0.016 31.778 31.823 -0.102 0.000 1.167 223 V HN -0.033 nan 8.190 nan 0.000 0.471 224 E N 1.695 121.882 120.200 -0.022 0.000 2.289 224 E HA 0.524 4.874 4.350 0.000 0.000 0.278 224 E C 0.431 177.053 176.600 0.036 0.000 1.032 224 E CA 0.204 56.605 56.400 0.003 0.000 0.854 224 E CB 1.858 31.563 29.700 0.008 0.000 1.046 224 E HN 0.627 nan 8.360 nan 0.000 0.409 225 G N 1.210 110.052 108.800 0.070 0.000 2.412 225 G HA2 0.430 4.390 3.960 0.000 0.000 0.318 225 G HA3 0.430 4.390 3.960 0.000 0.000 0.318 225 G C -0.671 174.268 174.900 0.065 0.000 1.146 225 G CA -0.474 44.685 45.100 0.098 0.000 0.882 225 G HN 0.310 nan 8.290 nan 0.000 0.501 226 V N 2.151 122.095 119.914 0.049 0.000 2.357 226 V HA 0.270 4.390 4.120 0.000 0.000 0.284 226 V C -0.042 176.048 176.094 -0.006 0.000 1.018 226 V CA -0.787 61.523 62.300 0.016 0.000 0.841 226 V CB 1.428 33.254 31.823 0.004 0.000 0.991 226 V HN 0.768 nan 8.190 nan 0.000 0.437 227 N N 3.227 121.916 118.700 -0.019 0.000 2.332 227 N HA 0.095 4.835 4.740 0.000 0.000 0.190 227 N C 0.223 175.681 175.510 -0.087 0.000 1.117 227 N CA 0.204 53.225 53.050 -0.049 0.000 0.883 227 N CB 0.707 39.174 38.487 -0.033 0.000 1.089 227 N HN 0.863 nan 8.380 nan 0.000 0.480 228 N N -1.220 117.441 118.700 -0.065 0.000 2.697 228 N HA 0.318 5.058 4.740 0.000 0.000 0.272 228 N C 0.275 175.756 175.510 -0.049 0.000 1.381 228 N CA -0.644 52.365 53.050 -0.068 0.000 0.797 228 N CB 1.230 39.705 38.487 -0.019 0.000 1.523 228 N HN -0.355 nan 8.380 nan 0.000 0.518 229 R N -0.956 119.531 120.500 -0.023 0.000 2.148 229 R HA 0.065 4.405 4.340 0.000 0.000 0.227 229 R C 1.532 177.844 176.300 0.020 0.000 1.103 229 R CA 0.745 56.846 56.100 0.002 0.000 0.983 229 R CB -0.524 29.800 30.300 0.040 0.000 0.874 229 R HN 0.548 nan 8.270 nan 0.000 0.451 230 L N 1.112 122.350 121.223 0.026 0.000 2.093 230 L HA -0.169 4.171 4.340 0.000 0.000 0.208 230 L C 1.685 178.568 176.870 0.021 0.000 1.085 230 L CA 1.789 56.645 54.840 0.027 0.000 0.755 230 L CB -0.255 41.822 42.059 0.030 0.000 0.904 230 L HN 0.147 nan 8.230 nan 0.000 0.435 231 Q N -1.125 118.684 119.800 0.015 0.000 2.172 231 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 231 Q C 2.152 178.159 176.000 0.012 0.000 0.964 231 Q CA 1.286 57.098 55.803 0.015 0.000 0.855 231 Q CB -0.284 28.462 28.738 0.014 0.000 0.918 231 Q HN 0.447 nan 8.270 nan 0.000 0.444 232 L N 1.051 122.278 121.223 0.006 0.000 2.046 232 L HA -0.188 4.152 4.340 0.000 0.000 0.208 232 L C 2.365 179.243 176.870 0.013 0.000 1.077 232 L CA 2.267 57.111 54.840 0.006 0.000 0.747 232 L CB -0.771 41.293 42.059 0.008 0.000 0.896 232 L HN 0.229 nan 8.230 nan 0.000 0.432 233 S N -1.120 114.592 115.700 0.021 0.000 2.382 233 S HA -0.218 4.252 4.470 0.000 0.000 0.228 233 S C 2.210 176.825 174.600 0.026 0.000 1.027 233 S CA 0.893 59.108 58.200 0.025 0.000 0.991 233 S CB -0.638 62.579 63.200 0.028 0.000 0.823 233 S HN 0.487 nan 8.310 nan 0.000 0.469 234 R N 0.728 121.242 120.500 0.024 0.000 2.073 234 R HA 0.112 4.452 4.340 0.000 0.000 0.234 234 R C 2.337 178.654 176.300 0.029 0.000 1.134 234 R CA 1.563 57.678 56.100 0.026 0.000 0.952 234 R CB -0.572 29.742 30.300 0.023 0.000 0.850 234 R HN 0.470 nan 8.270 nan 0.000 0.433 235 L N 0.136 121.372 121.223 0.022 0.000 2.217 235 L HA -0.116 4.224 4.340 0.000 0.000 0.211 235 L C 2.308 179.201 176.870 0.039 0.000 1.107 235 L CA 0.772 55.626 54.840 0.023 0.000 0.783 235 L CB -0.319 41.740 42.059 -0.001 0.000 0.919 235 L HN 0.158 nan 8.230 nan 0.000 0.442 236 E N 0.587 120.803 120.200 0.026 0.000 2.077 236 E HA -0.207 4.143 4.350 0.000 0.000 0.193 236 E C 2.328 178.983 176.600 0.092 0.000 0.989 236 E CA 1.254 57.676 56.400 0.036 0.000 0.800 236 E CB 0.111 29.823 29.700 0.021 0.000 0.746 236 E HN 0.124 nan 8.360 nan 0.000 0.452 237 R N -0.044 120.499 120.500 0.071 0.000 2.092 237 R HA -0.029 4.311 4.340 0.000 0.000 0.231 237 R C 2.413 178.761 176.300 0.080 0.000 1.119 237 R CA 1.128 57.272 56.100 0.072 0.000 0.970 237 R CB -0.995 29.335 30.300 0.050 0.000 0.864 237 R HN 0.217 nan 8.270 nan 0.000 0.440 238 V N 0.376 120.335 119.914 0.075 0.000 2.295 238 V HA -0.277 3.843 4.120 0.000 0.000 0.246 238 V C 2.123 178.267 176.094 0.084 0.000 1.049 238 V CA 1.778 64.116 62.300 0.062 0.000 1.024 238 V CB -0.764 31.089 31.823 0.050 0.000 0.648 238 V HN 0.207 nan 8.190 nan 0.000 0.447 239 Y N 0.805 121.099 120.300 -0.010 0.000 2.097 239 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 239 Y C 2.824 178.740 175.900 0.027 0.000 1.152 239 Y CA 2.027 60.123 58.100 -0.007 0.000 1.136 239 Y CB -0.146 38.292 38.460 -0.036 0.000 0.975 239 Y HN 0.194 nan 8.280 nan 0.000 0.498 240 Q N -0.130 119.820 119.800 0.251 0.000 2.084 240 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 240 Q C 2.453 178.511 176.000 0.097 0.000 0.978 240 Q CA 1.804 57.718 55.803 0.185 0.000 0.844 240 Q CB -0.729 28.110 28.738 0.168 0.000 0.898 240 Q HN 0.465 nan 8.270 nan 0.000 0.426 241 S N 1.283 117.022 115.700 0.064 0.000 2.368 241 S HA -0.152 4.318 4.470 0.000 0.000 0.225 241 S C 1.827 176.419 174.600 -0.012 0.000 1.030 241 S CA 1.254 59.473 58.200 0.032 0.000 0.999 241 S CB -0.138 63.076 63.200 0.024 0.000 0.844 241 S HN 0.440 nan 8.310 nan 0.000 0.459 242 E N 0.849 121.016 120.200 -0.055 0.000 2.072 242 E HA -0.133 4.217 4.350 0.000 0.000 0.191 242 E C 2.399 178.929 176.600 -0.118 0.000 0.985 242 E CA 0.809 57.150 56.400 -0.099 0.000 0.801 242 E CB -0.104 29.508 29.700 -0.147 0.000 0.750 242 E HN 0.368 nan 8.360 nan 0.000 0.452 243 Q N 0.431 120.138 119.800 -0.155 0.000 2.020 243 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 243 Q C 2.312 178.302 176.000 -0.018 0.000 0.982 243 Q CA 1.541 57.285 55.803 -0.099 0.000 0.838 243 Q CB -0.571 28.137 28.738 -0.050 0.000 0.899 243 Q HN 0.272 nan 8.270 nan 0.000 0.423 244 A N 1.042 123.878 122.820 0.027 0.000 1.883 244 A HA -0.263 4.057 4.320 0.000 0.000 0.217 244 A C 2.083 179.609 177.584 -0.097 0.000 1.186 244 A CA 1.933 53.943 52.037 -0.045 0.000 0.624 244 A CB -0.668 18.340 19.000 0.013 0.000 0.822 244 A HN 0.464 nan 8.150 nan 0.000 0.444 245 E N -0.223 119.940 120.200 -0.061 0.000 2.085 245 E HA -0.223 4.127 4.350 0.000 0.000 0.194 245 E C 2.005 178.564 176.600 -0.068 0.000 0.994 245 E CA 1.707 58.069 56.400 -0.063 0.000 0.801 245 E CB -0.096 29.576 29.700 -0.046 0.000 0.743 245 E HN 0.636 nan 8.360 nan 0.000 0.453 246 K N -0.083 120.278 120.400 -0.064 0.000 2.097 246 K HA -0.117 4.203 4.320 0.000 0.000 0.206 246 K C 2.181 178.746 176.600 -0.058 0.000 1.049 246 K CA 1.075 57.331 56.287 -0.051 0.000 0.933 246 K CB -0.067 32.408 32.500 -0.043 0.000 0.717 246 K HN 0.206 nan 8.250 nan 0.000 0.442 247 L N 0.702 121.867 121.223 -0.097 0.000 2.056 247 L HA -0.170 4.170 4.340 0.000 0.000 0.207 247 L C 2.296 179.055 176.870 -0.185 0.000 1.078 247 L CA 0.937 55.678 54.840 -0.166 0.000 0.749 247 L CB -0.372 41.540 42.059 -0.245 0.000 0.901 247 L HN 0.172 nan 8.230 nan 0.000 0.433 248 L N -0.432 120.693 121.223 -0.163 0.000 2.017 248 L HA -0.237 4.103 4.340 0.000 0.000 0.208 248 L C 2.391 179.206 176.870 -0.090 0.000 1.073 248 L CA 1.310 56.068 54.840 -0.137 0.000 0.745 248 L CB -0.380 41.609 42.059 -0.117 0.000 0.894 248 L HN 0.249 nan 8.230 nan 0.000 0.432 249 L N -0.656 120.526 121.223 -0.067 0.000 2.465 249 L HA -0.085 4.255 4.340 0.000 0.000 0.224 249 L C 2.316 179.172 176.870 -0.023 0.000 1.145 249 L CA 0.511 55.327 54.840 -0.040 0.000 0.834 249 L CB -0.513 41.526 42.059 -0.032 0.000 0.944 249 L HN 0.221 nan 8.230 nan 0.000 0.451 250 A N -0.655 122.149 122.820 -0.027 0.000 2.275 250 A HA 0.398 4.718 4.320 0.000 0.000 0.212 250 A C 1.671 179.281 177.584 0.043 0.000 1.201 250 A CA 0.682 52.736 52.037 0.029 0.000 0.843 250 A CB -0.021 19.025 19.000 0.077 0.000 0.873 250 A HN 0.457 nan 8.150 nan 0.000 0.492 251 G N -1.777 107.004 108.800 -0.031 0.000 2.184 251 G HA2 -0.156 3.804 3.960 0.000 0.000 0.206 251 G HA3 -0.156 3.804 3.960 0.000 0.000 0.206 251 G C 0.034 174.874 174.900 -0.099 0.000 0.995 251 G CA -0.031 45.052 45.100 -0.029 0.000 0.651 251 G HN 0.726 nan 8.290 nan 0.000 0.511 252 V N 1.789 121.573 119.914 -0.217 0.000 2.406 252 V HA 0.656 4.776 4.120 0.000 0.000 0.272 252 V C 0.643 176.608 176.094 -0.215 0.000 1.043 252 V CA -0.425 61.706 62.300 -0.281 0.000 0.915 252 V CB 1.457 33.005 31.823 -0.457 0.000 0.988 252 V HN 0.388 nan 8.190 nan 0.000 0.466 253 M N 7.240 126.741 119.600 -0.164 0.000 2.146 253 M HA 0.424 4.904 4.480 0.000 0.000 0.352 253 M C -0.934 175.261 176.300 -0.174 0.000 1.343 253 M CA 0.098 55.313 55.300 -0.141 0.000 1.115 253 M CB 0.055 32.600 32.600 -0.092 0.000 1.657 253 M HN 0.475 nan 8.290 nan 0.000 0.471 254 L N 5.558 126.667 121.223 -0.191 0.000 2.298 254 L HA 0.444 4.784 4.340 0.000 0.000 0.284 254 L C 1.073 177.875 176.870 -0.113 0.000 1.013 254 L CA -0.994 53.720 54.840 -0.209 0.000 0.824 254 L CB 1.272 43.135 42.059 -0.327 0.000 1.221 254 L HN 0.650 nan 8.230 nan 0.000 0.418 255 R N 1.099 121.556 120.500 -0.070 0.000 2.119 255 R HA -0.135 4.205 4.340 0.000 0.000 0.246 255 R C 0.164 176.450 176.300 -0.023 0.000 1.146 255 R CA 1.309 57.386 56.100 -0.038 0.000 0.962 255 R CB -0.302 29.984 30.300 -0.022 0.000 0.863 255 R HN 0.608 nan 8.270 nan 0.000 0.442 256 D N -2.304 118.091 120.400 -0.008 0.000 2.375 256 D HA 0.218 4.858 4.640 0.000 0.000 0.241 256 D C -2.271 174.050 176.300 0.034 0.000 1.361 256 D CA -2.016 51.990 54.000 0.011 0.000 0.995 256 D CB 1.526 42.342 40.800 0.028 0.000 1.312 256 D HN -0.199 nan 8.370 nan 0.000 0.576 257 P HA -0.082 nan 4.420 nan 0.000 0.218 257 P C 1.064 178.423 177.300 0.098 0.000 1.148 257 P CA 1.126 64.243 63.100 0.029 0.000 0.822 257 P CB 0.324 32.015 31.700 -0.015 0.000 0.784 258 A N -0.656 122.205 122.820 0.069 0.000 2.121 258 A HA -0.078 4.242 4.320 0.000 0.000 0.218 258 A C 1.610 179.247 177.584 0.089 0.000 1.154 258 A CA 0.971 53.050 52.037 0.071 0.000 0.679 258 A CB -0.634 18.394 19.000 0.047 0.000 0.795 258 A HN 0.107 nan 8.150 nan 0.000 0.458 259 R N -1.410 119.155 120.500 0.108 0.000 3.220 259 R HA 0.416 4.756 4.340 0.000 0.000 0.324 259 R C -1.551 174.859 176.300 0.183 0.000 1.283 259 R CA -0.134 56.032 56.100 0.109 0.000 1.387 259 R CB 0.119 30.466 30.300 0.080 0.000 1.413 259 R HN 0.370 nan 8.270 nan 0.000 0.610 260 F N 0.012 119.970 119.950 0.013 0.000 2.596 260 F HA 0.352 4.879 4.527 0.000 0.000 0.311 260 F C -1.691 174.126 175.800 0.028 0.000 1.116 260 F CA -0.850 57.157 58.000 0.012 0.000 0.957 260 F CB 2.073 41.073 39.000 -0.001 0.000 1.250 260 F HN 0.035 nan 8.300 nan 0.000 0.444 261 D N 5.220 125.140 120.400 -0.801 0.000 2.757 261 D HA 0.474 5.114 4.640 0.000 0.000 0.249 261 D C -1.795 174.119 176.300 -0.644 0.000 1.168 261 D CA -0.321 53.395 54.000 -0.473 0.000 0.870 261 D CB 2.424 43.096 40.800 -0.213 0.000 1.411 261 D HN 0.442 nan 8.370 nan 0.000 0.525 262 L N 2.443 123.495 121.223 -0.285 0.000 2.316 262 L HA 0.517 4.857 4.340 0.000 0.000 0.280 262 L C -0.903 175.992 176.870 0.043 0.000 1.006 262 L CA -0.463 54.317 54.840 -0.099 0.000 0.836 262 L CB 0.925 43.068 42.059 0.140 0.000 1.221 262 L HN 0.387 nan 8.230 nan 0.000 0.418 263 R N 4.601 125.103 120.500 0.004 0.000 2.868 263 R HA 0.712 5.052 4.340 0.000 0.000 0.289 263 R C 0.081 176.399 176.300 0.029 0.000 1.443 263 R CA 0.036 56.150 56.100 0.023 0.000 1.651 263 R CB 0.889 31.179 30.300 -0.017 0.000 1.242 263 R HN 0.968 nan 8.270 nan 0.000 0.621 264 G N -0.346 108.496 108.800 0.070 0.000 2.553 264 G HA2 -0.043 3.917 3.960 0.000 0.000 0.106 264 G HA3 -0.043 3.917 3.960 0.000 0.000 0.106 264 G C -1.089 173.862 174.900 0.084 0.000 1.126 264 G CA -0.558 44.576 45.100 0.056 0.000 1.075 264 G HN 0.122 nan 8.290 nan 0.000 0.472 265 T N 0.528 115.122 114.554 0.067 0.000 2.876 265 T HA 0.630 4.980 4.350 0.000 0.000 0.289 265 T C -1.489 173.259 174.700 0.080 0.000 1.014 265 T CA -0.207 61.938 62.100 0.075 0.000 0.986 265 T CB 1.862 70.761 68.868 0.051 0.000 1.021 265 T HN 1.063 nan 8.240 nan 0.000 0.458 266 L N 3.061 124.345 121.223 0.103 0.000 2.406 266 L HA 0.592 4.932 4.340 0.000 0.000 0.270 266 L C -0.357 176.594 176.870 0.136 0.000 0.982 266 L CA -0.007 54.906 54.840 0.121 0.000 0.843 266 L CB 1.464 43.620 42.059 0.161 0.000 1.225 266 L HN 0.592 nan 8.230 nan 0.000 0.412 267 T N 3.825 118.432 114.554 0.089 0.000 2.909 267 T HA 0.667 5.017 4.350 0.000 0.000 0.286 267 T C -0.828 173.924 174.700 0.086 0.000 1.002 267 T CA -0.036 62.087 62.100 0.039 0.000 1.074 267 T CB 0.705 69.565 68.868 -0.013 0.000 0.984 267 T HN 0.850 nan 8.240 nan 0.000 0.495 268 H N -1.078 117.984 119.070 -0.013 0.000 2.990 268 H HA 0.742 5.298 4.556 0.000 0.000 0.336 268 H C 0.015 175.324 175.328 -0.031 0.000 1.306 268 H CA -1.160 54.876 56.048 -0.020 0.000 1.118 268 H CB 0.720 30.481 29.762 -0.002 0.000 1.856 268 H HN 0.749 nan 8.280 nan 0.000 0.538 269 G N 0.002 108.862 108.800 0.100 0.000 2.857 269 G HA2 0.479 4.439 3.960 0.000 0.000 0.217 269 G HA3 0.479 4.439 3.960 0.000 0.000 0.217 269 G C -0.660 174.463 174.900 0.373 0.000 1.357 269 G CA -1.376 43.778 45.100 0.091 0.000 1.033 269 G HN 0.613 nan 8.290 nan 0.000 0.571 270 R N -0.083 120.742 120.500 0.541 0.000 2.532 270 R HA 0.300 4.640 4.340 0.000 0.000 0.272 270 R C -0.613 175.779 176.300 0.153 0.000 1.032 270 R CA -0.421 55.826 56.100 0.244 0.000 1.089 270 R CB 0.701 31.037 30.300 0.061 0.000 1.098 270 R HN 0.542 nan 8.270 nan 0.000 0.526 271 D N 0.166 120.609 120.400 0.071 0.000 2.708 271 D HA -0.142 4.498 4.640 0.000 0.000 0.236 271 D C -0.630 175.685 176.300 0.026 0.000 1.146 271 D CA 0.706 54.722 54.000 0.028 0.000 0.662 271 D CB -0.969 39.838 40.800 0.012 0.000 1.059 271 D HN 0.100 nan 8.370 nan 0.000 0.428 272 V N 0.524 120.450 119.914 0.020 0.000 2.530 272 V HA 0.157 4.277 4.120 0.000 0.000 0.282 272 V C 0.712 176.779 176.094 -0.045 0.000 1.048 272 V CA 0.094 62.393 62.300 -0.001 0.000 0.997 272 V CB 1.775 33.596 31.823 -0.005 0.000 0.987 272 V HN 0.112 nan 8.190 nan 0.000 0.477 273 E N 4.691 124.870 120.200 -0.036 0.000 2.191 273 E HA 0.591 4.941 4.350 0.000 0.000 0.263 273 E C -1.325 175.248 176.600 -0.046 0.000 0.881 273 E CA -0.525 55.845 56.400 -0.050 0.000 0.757 273 E CB 1.346 31.024 29.700 -0.038 0.000 1.147 273 E HN 0.628 nan 8.360 nan 0.000 0.414 274 I N 3.747 124.280 120.570 -0.062 0.000 2.418 274 I HA 0.265 4.435 4.170 0.000 0.000 0.287 274 I C 0.061 176.166 176.117 -0.021 0.000 1.008 274 I CA -0.881 60.403 61.300 -0.027 0.000 1.104 274 I CB 1.549 39.546 38.000 -0.005 0.000 1.264 274 I HN 0.528 nan 8.210 nan 0.000 0.438 275 D N 3.495 123.886 120.400 -0.015 0.000 2.433 275 D HA 0.168 4.808 4.640 0.000 0.000 0.255 275 D C 0.155 176.464 176.300 0.016 0.000 1.226 275 D CA 0.047 54.035 54.000 -0.020 0.000 1.015 275 D CB 1.228 41.994 40.800 -0.055 0.000 1.091 275 D HN 0.581 nan 8.370 nan 0.000 0.527 276 T N -0.320 114.239 114.554 0.009 0.000 2.903 276 T HA 0.046 4.396 4.350 0.000 0.000 0.314 276 T C 0.468 175.189 174.700 0.035 0.000 1.078 276 T CA -0.432 61.691 62.100 0.039 0.000 1.114 276 T CB 0.176 69.063 68.868 0.031 0.000 0.987 276 T HN 0.469 nan 8.240 nan 0.000 0.548 277 N N -0.443 118.296 118.700 0.064 0.000 2.738 277 N HA -0.130 4.610 4.740 0.000 0.000 0.249 277 N C -0.818 174.703 175.510 0.018 0.000 1.047 277 N CA 0.448 53.526 53.050 0.047 0.000 0.707 277 N CB -1.581 36.946 38.487 0.067 0.000 0.937 277 N HN 0.594 nan 8.380 nan 0.000 0.545 278 V N 1.161 121.090 119.914 0.026 0.000 2.547 278 V HA 0.571 4.691 4.120 0.000 0.000 0.299 278 V C 0.733 176.739 176.094 -0.148 0.000 1.040 278 V CA -0.573 61.720 62.300 -0.011 0.000 0.913 278 V CB 2.370 34.246 31.823 0.090 0.000 0.992 278 V HN 0.121 nan 8.190 nan 0.000 0.449 279 I N 5.107 125.597 120.570 -0.135 0.000 2.418 279 I HA 0.466 4.636 4.170 0.000 0.000 0.287 279 I C -1.095 174.931 176.117 -0.151 0.000 1.008 279 I CA -0.492 60.690 61.300 -0.198 0.000 1.104 279 I CB 1.951 39.885 38.000 -0.109 0.000 1.264 279 I HN 0.393 nan 8.210 nan 0.000 0.438 280 I N 6.375 126.826 120.570 -0.200 0.000 2.339 280 I HA 0.298 4.468 4.170 0.000 0.000 0.290 280 I C -0.081 176.002 176.117 -0.055 0.000 0.994 280 I CA -0.036 61.215 61.300 -0.082 0.000 1.191 280 I CB 1.163 39.150 38.000 -0.022 0.000 1.343 280 I HN 0.496 nan 8.210 nan 0.000 0.458 281 E N 4.110 124.294 120.200 -0.026 0.000 2.256 281 E HA 0.697 5.047 4.350 0.000 0.000 0.267 281 E C 0.332 176.931 176.600 -0.002 0.000 0.892 281 E CA -0.619 55.771 56.400 -0.016 0.000 0.775 281 E CB 1.969 31.657 29.700 -0.019 0.000 1.207 281 E HN 0.766 nan 8.360 nan 0.000 0.420 282 G N 3.150 111.951 108.800 0.001 0.000 2.552 282 G HA2 -0.268 3.692 3.960 0.000 0.000 0.265 282 G HA3 -0.268 3.692 3.960 0.000 0.000 0.265 282 G C -0.477 174.432 174.900 0.014 0.000 1.234 282 G CA -0.525 44.577 45.100 0.004 0.000 0.944 282 G HN 0.563 nan 8.290 nan 0.000 0.568 283 N N 0.408 119.116 118.700 0.012 0.000 2.426 283 N HA 0.501 5.241 4.740 0.000 0.000 0.257 283 N C -0.456 175.065 175.510 0.018 0.000 1.002 283 N CA -0.122 52.938 53.050 0.017 0.000 0.942 283 N CB 1.734 40.227 38.487 0.010 0.000 1.112 283 N HN 0.539 nan 8.380 nan 0.000 0.499 284 V N 1.840 121.772 119.914 0.029 0.000 2.495 284 V HA 0.410 4.530 4.120 0.000 0.000 0.298 284 V C 0.143 176.258 176.094 0.035 0.000 1.031 284 V CA -0.501 61.818 62.300 0.031 0.000 0.871 284 V CB 2.084 33.931 31.823 0.040 0.000 0.988 284 V HN 0.528 nan 8.190 nan 0.000 0.432 285 T N 6.554 121.120 114.554 0.021 0.000 2.786 285 T HA 0.618 4.968 4.350 0.000 0.000 0.283 285 T C -0.551 174.156 174.700 0.012 0.000 0.992 285 T CA -0.250 61.857 62.100 0.012 0.000 0.954 285 T CB 0.621 69.484 68.868 -0.009 0.000 0.934 285 T HN 0.343 nan 8.240 nan 0.000 0.440 286 L N 3.194 124.432 121.223 0.025 0.000 2.325 286 L HA 0.579 4.919 4.340 0.000 0.000 0.281 286 L C 1.186 178.049 176.870 -0.012 0.000 1.004 286 L CA -0.917 53.937 54.840 0.024 0.000 0.823 286 L CB 1.483 43.580 42.059 0.063 0.000 1.236 286 L HN 0.737 nan 8.230 nan 0.000 0.415 287 G N 1.125 109.899 108.800 -0.044 0.000 2.529 287 G HA2 0.121 4.081 3.960 0.000 0.000 0.277 287 G HA3 0.121 4.081 3.960 0.000 0.000 0.277 287 G C -0.282 174.570 174.900 -0.080 0.000 1.383 287 G CA -0.347 44.681 45.100 -0.121 0.000 1.050 287 G HN 0.644 nan 8.290 nan 0.000 0.526 288 H N -0.968 118.114 119.070 0.020 0.000 2.707 288 H HA 0.298 4.855 4.556 0.000 0.000 0.359 288 H C 0.577 175.914 175.328 0.014 0.000 1.113 288 H CA -0.117 55.943 56.048 0.021 0.000 1.422 288 H CB 0.508 30.277 29.762 0.011 0.000 1.443 288 H HN 0.538 nan 8.280 nan 0.000 0.591 289 R N -0.155 120.437 120.500 0.154 0.000 3.516 289 R HA -0.168 4.172 4.340 0.000 0.000 0.271 289 R C -0.962 175.365 176.300 0.046 0.000 1.098 289 R CA 0.009 56.153 56.100 0.073 0.000 0.732 289 R CB -1.908 28.426 30.300 0.057 0.000 1.152 289 R HN 0.199 nan 8.270 nan 0.000 0.455 290 V N 1.223 121.163 119.914 0.043 0.000 2.530 290 V HA 0.119 4.239 4.120 0.000 0.000 0.282 290 V C 0.764 176.862 176.094 0.006 0.000 1.048 290 V CA 0.179 62.492 62.300 0.022 0.000 0.997 290 V CB 1.479 33.314 31.823 0.021 0.000 0.987 290 V HN 0.131 nan 8.190 nan 0.000 0.477 291 K N 5.677 126.075 120.400 -0.003 0.000 2.235 291 K HA 0.652 4.972 4.320 0.000 0.000 0.266 291 K C -1.015 175.571 176.600 -0.024 0.000 0.980 291 K CA -0.327 55.950 56.287 -0.016 0.000 0.849 291 K CB 1.722 34.210 32.500 -0.020 0.000 1.098 291 K HN 0.528 nan 8.250 nan 0.000 0.445 292 I N 2.462 123.015 120.570 -0.029 0.000 2.410 292 I HA 0.255 4.425 4.170 0.000 0.000 0.286 292 I C 0.716 176.793 176.117 -0.066 0.000 1.009 292 I CA -0.768 60.509 61.300 -0.039 0.000 1.111 292 I CB 1.823 39.817 38.000 -0.010 0.000 1.262 292 I HN 0.675 nan 8.210 nan 0.000 0.443 293 G N 3.350 112.086 108.800 -0.107 0.000 2.651 293 G HA2 0.166 4.126 3.960 0.000 0.000 0.260 293 G HA3 0.166 4.126 3.960 0.000 0.000 0.260 293 G C 0.075 174.852 174.900 -0.204 0.000 1.216 293 G CA -0.188 44.819 45.100 -0.155 0.000 0.913 293 G HN 0.487 nan 8.290 nan 0.000 0.535 294 T N -1.189 113.208 114.554 -0.263 0.000 2.932 294 T HA 0.393 4.743 4.350 0.000 0.000 0.312 294 T C 1.590 175.965 174.700 -0.541 0.000 1.071 294 T CA 1.674 63.595 62.100 -0.298 0.000 1.128 294 T CB -0.014 68.709 68.868 -0.241 0.000 0.984 294 T HN 2.033 nan 8.240 nan 0.000 0.549 295 G N 2.701 111.328 108.800 -0.288 0.000 2.153 295 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 295 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 295 G C 0.507 175.341 174.900 -0.110 0.000 0.994 295 G CA 0.089 45.084 45.100 -0.177 0.000 0.698 295 G HN 0.946 nan 8.290 nan 0.000 0.521 296 C N -0.386 118.835 119.300 -0.132 0.000 2.534 296 C HA 0.645 5.105 4.460 0.000 0.000 0.385 296 C C 0.872 175.849 174.990 -0.021 0.000 1.264 296 C CA -0.430 58.547 59.018 -0.069 0.000 2.342 296 C CB 1.332 29.021 27.740 -0.084 0.000 2.564 296 C HN 0.459 nan 8.230 nan 0.000 0.603 297 V N 4.250 124.162 119.914 -0.004 0.000 2.443 297 V HA 0.472 4.592 4.120 0.000 0.000 0.293 297 V C -0.367 175.724 176.094 -0.004 0.000 1.021 297 V CA -0.103 62.195 62.300 -0.004 0.000 0.848 297 V CB 1.055 32.886 31.823 0.014 0.000 0.998 297 V HN 0.666 nan 8.190 nan 0.000 0.424 298 I N 4.524 125.088 120.570 -0.010 0.000 2.418 298 I HA 0.583 4.753 4.170 0.000 0.000 0.287 298 I C -0.388 175.727 176.117 -0.004 0.000 1.008 298 I CA -0.593 60.705 61.300 -0.003 0.000 1.104 298 I CB 1.970 39.972 38.000 0.005 0.000 1.264 298 I HN 0.535 nan 8.210 nan 0.000 0.438 299 K N 5.567 125.966 120.400 -0.001 0.000 2.471 299 K HA 0.405 4.725 4.320 0.000 0.000 0.252 299 K C -0.462 176.138 176.600 0.001 0.000 0.938 299 K CA -0.546 55.740 56.287 -0.002 0.000 0.796 299 K CB 1.096 33.593 32.500 -0.004 0.000 1.161 299 K HN 0.617 nan 8.250 nan 0.000 0.425 300 N N 1.658 120.359 118.700 0.002 0.000 2.669 300 N HA -0.181 4.559 4.740 0.000 0.000 0.266 300 N C -1.507 174.003 175.510 0.001 0.000 1.024 300 N CA 0.988 54.039 53.050 0.002 0.000 0.766 300 N CB -0.481 38.005 38.487 -0.001 0.000 0.898 300 N HN 0.410 nan 8.380 nan 0.000 0.548 301 S N -0.574 115.128 115.700 0.003 0.000 2.627 301 S HA 0.703 5.173 4.470 0.000 0.000 0.283 301 S C -0.436 174.164 174.600 0.001 0.000 1.127 301 S CA -0.781 57.419 58.200 0.001 0.000 0.863 301 S CB 2.681 65.881 63.200 0.000 0.000 1.121 301 S HN 0.030 nan 8.310 nan 0.000 0.479 302 V N 2.358 122.270 119.914 -0.003 0.000 2.448 302 V HA 0.556 4.676 4.120 0.000 0.000 0.295 302 V C -0.963 175.126 176.094 -0.007 0.000 1.025 302 V CA -0.455 61.841 62.300 -0.006 0.000 0.859 302 V CB 1.214 33.031 31.823 -0.010 0.000 0.988 302 V HN 0.705 nan 8.190 nan 0.000 0.431 303 I N 4.105 124.671 120.570 -0.007 0.000 2.410 303 I HA 0.541 4.711 4.170 0.000 0.000 0.286 303 I C 0.942 177.051 176.117 -0.014 0.000 1.009 303 I CA -0.425 60.870 61.300 -0.008 0.000 1.111 303 I CB 1.767 39.766 38.000 -0.002 0.000 1.262 303 I HN 0.685 nan 8.210 nan 0.000 0.443 304 G N 4.028 112.820 108.800 -0.013 0.000 2.611 304 G HA2 0.120 4.080 3.960 0.000 0.000 0.273 304 G HA3 0.120 4.080 3.960 0.000 0.000 0.273 304 G C -0.221 174.673 174.900 -0.009 0.000 1.305 304 G CA -0.406 44.684 45.100 -0.017 0.000 1.010 304 G HN 0.553 nan 8.290 nan 0.000 0.509 305 D N 0.132 120.530 120.400 -0.004 0.000 2.419 305 D HA 0.078 4.718 4.640 0.000 0.000 0.236 305 D C 0.679 176.997 176.300 0.030 0.000 1.165 305 D CA 0.440 54.456 54.000 0.026 0.000 0.882 305 D CB 0.416 41.249 40.800 0.057 0.000 1.201 305 D HN 0.467 nan 8.370 nan 0.000 0.443 306 D N -0.613 119.813 120.400 0.042 0.000 2.860 306 D HA -0.209 4.431 4.640 0.000 0.000 0.229 306 D C -0.207 176.103 176.300 0.017 0.000 1.169 306 D CA 0.522 54.540 54.000 0.029 0.000 0.737 306 D CB -1.255 39.561 40.800 0.026 0.000 1.080 306 D HN 0.287 nan 8.370 nan 0.000 0.424 307 C N 0.609 119.917 119.300 0.013 0.000 2.605 307 C HA 0.291 4.751 4.460 0.000 0.000 0.404 307 C C 1.053 176.044 174.990 0.002 0.000 1.284 307 C CA -0.160 58.861 59.018 0.007 0.000 2.199 307 C CB 0.745 28.486 27.740 0.002 0.000 2.647 307 C HN 0.166 nan 8.230 nan 0.000 0.604 308 E N 2.017 122.216 120.200 -0.002 0.000 2.220 308 E HA 0.394 4.744 4.350 0.000 0.000 0.256 308 E C -0.996 175.591 176.600 -0.022 0.000 0.881 308 E CA -0.299 56.094 56.400 -0.011 0.000 0.766 308 E CB 0.715 30.411 29.700 -0.006 0.000 1.187 308 E HN 0.444 nan 8.360 nan 0.000 0.419 309 I N 2.915 123.463 120.570 -0.037 0.000 2.306 309 I HA 0.234 4.404 4.170 0.000 0.000 0.288 309 I C 0.497 176.561 176.117 -0.088 0.000 1.036 309 I CA -0.371 60.895 61.300 -0.056 0.000 1.221 309 I CB 0.588 38.558 38.000 -0.051 0.000 1.385 309 I HN 0.337 nan 8.210 nan 0.000 0.472 310 S N 8.061 123.698 115.700 -0.105 0.000 2.600 310 S HA 0.270 4.740 4.470 0.000 0.000 0.265 310 S C -2.137 172.325 174.600 -0.229 0.000 1.325 310 S CA -0.671 57.438 58.200 -0.150 0.000 1.002 310 S CB 0.208 63.320 63.200 -0.146 0.000 0.921 310 S HN 0.428 nan 8.310 nan 0.000 0.554 311 P HA -0.029 nan 4.420 nan 0.000 0.266 311 P C -0.787 176.206 177.300 -0.511 0.000 1.186 311 P CA 0.488 63.283 63.100 -0.508 0.000 0.767 311 P CB -0.199 31.196 31.700 -0.508 0.000 0.820 312 Y N -1.279 118.911 120.300 -0.183 0.000 2.988 312 Y HA -0.220 4.330 4.550 0.000 0.000 0.193 312 Y C 0.184 176.025 175.900 -0.098 0.000 1.388 312 Y CA 0.242 58.270 58.100 -0.121 0.000 0.904 312 Y CB -2.537 35.871 38.460 -0.087 0.000 1.297 312 Y HN 0.214 nan 8.280 nan 0.000 0.432 313 T N 0.724 115.271 114.554 -0.012 0.000 2.848 313 T HA 0.646 4.996 4.350 0.000 0.000 0.285 313 T C -0.264 174.451 174.700 0.024 0.000 0.995 313 T CA -0.786 61.315 62.100 0.001 0.000 0.970 313 T CB 2.060 70.894 68.868 -0.057 0.000 0.976 313 T HN 0.060 nan 8.240 nan 0.000 0.441 314 V N 4.173 124.114 119.914 0.045 0.000 2.370 314 V HA 0.586 4.706 4.120 0.000 0.000 0.283 314 V C -0.404 175.703 176.094 0.023 0.000 1.023 314 V CA -0.542 61.781 62.300 0.039 0.000 0.857 314 V CB 1.599 33.455 31.823 0.055 0.000 0.985 314 V HN 0.711 nan 8.190 nan 0.000 0.443 315 V N 4.535 124.456 119.914 0.012 0.000 2.588 315 V HA 0.608 4.728 4.120 0.000 0.000 0.304 315 V C -0.445 175.653 176.094 0.006 0.000 1.042 315 V CA -0.618 61.685 62.300 0.006 0.000 0.877 315 V CB 1.973 33.795 31.823 -0.002 0.000 0.996 315 V HN 0.934 nan 8.190 nan 0.000 0.425 316 E N 2.656 122.859 120.200 0.006 0.000 2.278 316 E HA 0.292 4.643 4.350 0.000 0.000 0.272 316 E C -1.004 175.597 176.600 0.002 0.000 0.890 316 E CA -0.520 55.883 56.400 0.004 0.000 0.770 316 E CB 1.441 31.144 29.700 0.005 0.000 1.212 316 E HN 0.818 nan 8.360 nan 0.000 0.415 317 D N 1.554 121.954 120.400 -0.000 0.000 2.686 317 D HA -0.218 4.423 4.640 0.000 0.000 0.235 317 D C -0.801 175.498 176.300 -0.003 0.000 1.160 317 D CA 1.268 55.267 54.000 -0.002 0.000 0.645 317 D CB -0.786 40.013 40.800 -0.002 0.000 1.039 317 D HN 0.429 nan 8.370 nan 0.000 0.423 318 A N 0.642 123.460 122.820 -0.003 0.000 2.322 318 A HA 0.666 4.986 4.320 0.000 0.000 0.327 318 A C 0.126 177.706 177.584 -0.007 0.000 1.134 318 A CA -0.567 51.466 52.037 -0.006 0.000 0.831 318 A CB 1.749 20.745 19.000 -0.006 0.000 1.288 318 A HN 0.155 nan 8.150 nan 0.000 0.472 319 N N 0.786 119.480 118.700 -0.009 0.000 2.519 319 N HA 0.443 5.183 4.740 0.000 0.000 0.286 319 N C -2.195 173.309 175.510 -0.011 0.000 1.079 319 N CA -0.257 52.787 53.050 -0.010 0.000 0.878 319 N CB 1.081 39.562 38.487 -0.010 0.000 1.375 319 N HN 0.390 nan 8.380 nan 0.000 0.514 320 L N 2.469 123.686 121.223 -0.011 0.000 2.296 320 L HA 0.640 4.980 4.340 0.000 0.000 0.286 320 L C 0.989 177.854 176.870 -0.009 0.000 1.023 320 L CA -0.464 54.369 54.840 -0.011 0.000 0.812 320 L CB 1.302 43.354 42.059 -0.012 0.000 1.223 320 L HN 0.531 nan 8.230 nan 0.000 0.421 321 A N 2.548 125.364 122.820 -0.007 0.000 2.256 321 A HA 0.783 5.103 4.320 0.000 0.000 0.276 321 A C 0.418 178.002 177.584 -0.001 0.000 1.259 321 A CA 0.096 52.130 52.037 -0.004 0.000 0.813 321 A CB -0.053 18.945 19.000 -0.002 0.000 1.200 321 A HN 0.817 nan 8.150 nan 0.000 0.506 322 A N -1.941 120.880 122.820 0.002 0.000 2.445 322 A HA 0.541 4.861 4.320 0.000 0.000 0.242 322 A C 1.165 178.754 177.584 0.010 0.000 1.075 322 A CA 0.654 52.695 52.037 0.007 0.000 0.777 322 A CB -0.884 18.123 19.000 0.010 0.000 1.013 322 A HN 2.666 nan 8.150 nan 0.000 0.493 323 A N 0.399 123.226 122.820 0.012 0.000 2.846 323 A HA -0.142 4.178 4.320 0.000 0.000 0.287 323 A C 0.425 178.019 177.584 0.017 0.000 1.469 323 A CA 0.679 52.724 52.037 0.014 0.000 0.757 323 A CB -2.644 16.364 19.000 0.013 0.000 1.033 323 A HN 1.250 nan 8.150 nan 0.000 0.516 324 C N 0.398 119.706 119.300 0.015 0.000 2.364 324 C HA 0.851 5.311 4.460 0.000 0.000 0.356 324 C C 0.933 175.940 174.990 0.028 0.000 1.201 324 C CA 0.452 59.482 59.018 0.020 0.000 2.227 324 C CB 1.338 29.081 27.740 0.006 0.000 2.387 324 C HN 1.195 nan 8.230 nan 0.000 0.546 325 T N 1.154 115.744 114.554 0.059 0.000 2.890 325 T HA 0.677 5.027 4.350 0.000 0.000 0.295 325 T C -0.853 173.869 174.700 0.036 0.000 0.993 325 T CA -0.375 61.774 62.100 0.082 0.000 0.979 325 T CB 0.676 69.641 68.868 0.162 0.000 0.967 325 T HN 0.727 nan 8.240 nan 0.000 0.441 326 I N -0.161 120.385 120.570 -0.041 0.000 2.689 326 I HA 0.906 5.076 4.170 0.000 0.000 0.299 326 I C 0.317 176.366 176.117 -0.115 0.000 1.059 326 I CA -0.681 60.544 61.300 -0.125 0.000 1.055 326 I CB 1.742 39.681 38.000 -0.101 0.000 1.243 326 I HN 1.189 nan 8.210 nan 0.000 0.425 327 G N 4.233 112.940 108.800 -0.155 0.000 2.685 327 G HA2 -0.083 3.877 3.960 0.000 0.000 0.387 327 G HA3 -0.083 3.877 3.960 0.000 0.000 0.387 327 G C -3.114 171.693 174.900 -0.154 0.000 1.324 327 G CA -0.479 44.526 45.100 -0.158 0.000 0.878 327 G HN 0.716 nan 8.290 nan 0.000 0.527 328 P HA 0.487 nan 4.420 nan 0.000 0.274 328 P C 0.199 177.288 177.300 -0.352 0.000 1.256 328 P CA 0.263 63.116 63.100 -0.412 0.000 0.795 328 P CB 0.059 31.380 31.700 -0.632 0.000 1.038 329 F N -3.622 116.305 119.950 -0.039 0.000 3.074 329 F HA -0.174 4.353 4.527 0.000 0.000 0.287 329 F C 0.546 176.302 175.800 -0.073 0.000 0.932 329 F CA 0.645 58.619 58.000 -0.044 0.000 0.995 329 F CB -2.532 36.359 39.000 -0.180 0.000 0.966 329 F HN 0.422 nan 8.300 nan 0.000 0.721 330 A N 0.458 123.307 122.820 0.049 0.000 2.325 330 A HA 0.897 5.217 4.320 0.000 0.000 0.333 330 A C 0.113 177.729 177.584 0.054 0.000 1.155 330 A CA -0.768 51.281 52.037 0.021 0.000 0.814 330 A CB 1.581 20.548 19.000 -0.054 0.000 1.206 330 A HN 0.241 nan 8.150 nan 0.000 0.482 331 R N 2.890 123.427 120.500 0.061 0.000 2.412 331 R HA 0.406 4.746 4.340 0.000 0.000 0.304 331 R C -1.895 174.434 176.300 0.049 0.000 1.066 331 R CA -0.334 55.804 56.100 0.064 0.000 0.923 331 R CB 0.414 30.766 30.300 0.086 0.000 1.156 331 R HN 0.748 nan 8.270 nan 0.000 0.513 332 L N 5.354 126.595 121.223 0.029 0.000 2.272 332 L HA 0.542 4.882 4.340 0.000 0.000 0.289 332 L C 0.718 177.602 176.870 0.024 0.000 1.032 332 L CA -0.656 54.196 54.840 0.020 0.000 0.810 332 L CB 1.460 43.520 42.059 0.001 0.000 1.205 332 L HN 0.347 nan 8.230 nan 0.000 0.422 333 R N 3.007 123.526 120.500 0.032 0.000 2.607 333 R HA 0.444 4.784 4.340 0.000 0.000 0.261 333 R C -2.381 173.929 176.300 0.017 0.000 1.051 333 R CA -1.865 54.253 56.100 0.029 0.000 1.110 333 R CB 0.610 30.937 30.300 0.046 0.000 1.158 333 R HN 0.304 nan 8.270 nan 0.000 0.543 334 P HA -0.101 nan 4.420 nan 0.000 0.261 334 P C 0.206 177.508 177.300 0.003 0.000 1.165 334 P CA 1.505 64.608 63.100 0.005 0.000 0.759 334 P CB 0.348 32.050 31.700 0.002 0.000 0.772 335 G N 1.927 110.726 108.800 -0.002 0.000 2.176 335 G HA2 -0.135 3.825 3.960 0.000 0.000 0.232 335 G HA3 -0.135 3.825 3.960 0.000 0.000 0.232 335 G C 0.330 175.224 174.900 -0.009 0.000 0.986 335 G CA -0.126 44.970 45.100 -0.005 0.000 0.643 335 G HN 0.830 nan 8.290 nan 0.000 0.522 336 A N 0.169 122.984 122.820 -0.008 0.000 2.409 336 A HA 0.673 4.993 4.320 0.000 0.000 0.267 336 A C 0.250 177.825 177.584 -0.015 0.000 1.127 336 A CA 0.348 52.376 52.037 -0.014 0.000 0.795 336 A CB 0.443 19.437 19.000 -0.010 0.000 1.061 336 A HN 0.411 nan 8.150 nan 0.000 0.502 337 E N 1.575 121.764 120.200 -0.020 0.000 2.256 337 E HA 0.533 4.883 4.350 0.000 0.000 0.268 337 E C -1.852 174.735 176.600 -0.020 0.000 0.877 337 E CA -0.621 55.769 56.400 -0.017 0.000 0.757 337 E CB 1.767 31.459 29.700 -0.015 0.000 1.183 337 E HN 0.526 nan 8.360 nan 0.000 0.418 338 L N 3.895 125.107 121.223 -0.018 0.000 2.356 338 L HA 0.420 4.760 4.340 0.000 0.000 0.277 338 L C -0.378 176.486 176.870 -0.010 0.000 0.996 338 L CA -0.248 54.582 54.840 -0.017 0.000 0.822 338 L CB 1.329 43.375 42.059 -0.021 0.000 1.256 338 L HN 0.434 nan 8.230 nan 0.000 0.413 339 L N 1.112 122.331 121.223 -0.006 0.000 2.488 339 L HA 0.340 4.680 4.340 0.000 0.000 0.249 339 L C 0.786 177.657 176.870 0.002 0.000 1.151 339 L CA -0.892 53.946 54.840 -0.002 0.000 0.806 339 L CB 0.394 42.453 42.059 -0.001 0.000 1.261 339 L HN 0.580 nan 8.230 nan 0.000 0.484 340 E N 0.503 120.705 120.200 0.004 0.000 2.765 340 E HA -0.092 4.258 4.350 0.000 0.000 0.256 340 E C 0.822 177.429 176.600 0.012 0.000 0.935 340 E CA 0.945 57.350 56.400 0.008 0.000 0.954 340 E CB 0.168 29.873 29.700 0.007 0.000 0.908 340 E HN 0.831 nan 8.360 nan 0.000 0.500 341 G N 2.521 111.330 108.800 0.015 0.000 2.180 341 G HA2 -0.353 3.607 3.960 0.000 0.000 0.263 341 G HA3 -0.353 3.607 3.960 0.000 0.000 0.263 341 G C 0.378 175.299 174.900 0.035 0.000 0.989 341 G CA 0.266 45.379 45.100 0.021 0.000 0.692 341 G HN 0.797 nan 8.290 nan 0.000 0.526 342 A N -0.359 122.479 122.820 0.030 0.000 2.425 342 A HA 0.585 4.905 4.320 0.000 0.000 0.242 342 A C 0.146 177.773 177.584 0.072 0.000 1.077 342 A CA 0.894 52.953 52.037 0.036 0.000 0.781 342 A CB 0.394 19.398 19.000 0.006 0.000 1.020 342 A HN 1.531 nan 8.150 nan 0.000 0.494 343 H N -0.016 119.033 119.070 -0.036 0.000 2.667 343 H HA 0.601 5.157 4.556 0.000 0.000 0.353 343 H C -1.651 173.639 175.328 -0.064 0.000 1.072 343 H CA -0.501 55.517 56.048 -0.049 0.000 1.214 343 H CB 1.615 31.347 29.762 -0.051 0.000 1.600 343 H HN 0.387 nan 8.280 nan 0.000 0.527 344 V N 5.561 125.024 119.914 -0.752 0.000 2.483 344 V HA 0.517 4.638 4.120 0.000 0.000 0.297 344 V C 0.931 176.581 176.094 -0.740 0.000 1.027 344 V CA -0.018 61.938 62.300 -0.574 0.000 0.855 344 V CB 1.380 33.039 31.823 -0.272 0.000 0.995 344 V HN 1.032 nan 8.190 nan 0.000 0.424 345 G N 3.994 112.439 108.800 -0.592 0.000 2.504 345 G HA2 0.189 4.149 3.960 0.000 0.000 0.257 345 G HA3 0.189 4.149 3.960 0.000 0.000 0.257 345 G C 0.085 174.838 174.900 -0.245 0.000 1.451 345 G CA -0.714 44.167 45.100 -0.366 0.000 1.059 345 G HN 0.838 nan 8.290 nan 0.000 0.550 346 N N -1.667 116.884 118.700 -0.248 0.000 2.525 346 N HA 0.214 4.954 4.740 0.000 0.000 0.271 346 N C -0.861 174.402 175.510 -0.412 0.000 1.194 346 N CA -0.357 52.420 53.050 -0.455 0.000 0.964 346 N CB 0.741 38.775 38.487 -0.755 0.000 1.126 346 N HN 0.347 nan 8.380 nan 0.000 0.452 347 F N -1.960 118.091 119.950 0.168 0.000 3.071 347 F HA -0.171 4.356 4.527 0.000 0.000 0.295 347 F C -0.974 174.878 175.800 0.087 0.000 0.919 347 F CA -0.247 57.818 58.000 0.107 0.000 1.050 347 F CB -2.227 36.819 39.000 0.077 0.000 1.040 347 F HN 0.245 nan 8.300 nan 0.000 0.692 348 V N 0.068 120.066 119.914 0.140 0.000 2.588 348 V HA 0.540 4.660 4.120 0.000 0.000 0.304 348 V C 0.018 176.171 176.094 0.098 0.000 1.042 348 V CA -1.050 61.309 62.300 0.099 0.000 0.877 348 V CB 2.327 34.149 31.823 -0.001 0.000 0.996 348 V HN 0.301 nan 8.190 nan 0.000 0.425 349 E N 5.168 125.456 120.200 0.148 0.000 2.199 349 E HA 0.713 5.063 4.350 0.000 0.000 0.269 349 E C -1.429 175.257 176.600 0.144 0.000 0.899 349 E CA -0.754 55.751 56.400 0.175 0.000 0.772 349 E CB 1.842 31.694 29.700 0.253 0.000 1.155 349 E HN 0.665 nan 8.360 nan 0.000 0.408 350 M N 3.974 123.623 119.600 0.081 0.000 2.263 350 M HA 0.366 4.846 4.480 0.000 0.000 0.295 350 M C -0.871 175.450 176.300 0.035 0.000 1.028 350 M CA -0.694 54.609 55.300 0.005 0.000 0.921 350 M CB 2.247 34.830 32.600 -0.027 0.000 1.601 350 M HN 0.274 nan 8.290 nan 0.000 0.440 351 K N 3.313 123.721 120.400 0.013 0.000 2.541 351 K HA 0.335 4.656 4.320 0.000 0.000 0.250 351 K C -0.823 175.773 176.600 -0.008 0.000 0.950 351 K CA -0.370 55.941 56.287 0.040 0.000 0.805 351 K CB 1.257 33.837 32.500 0.133 0.000 1.166 351 K HN 0.697 nan 8.250 nan 0.000 0.430 352 K N 0.656 121.053 120.400 -0.006 0.000 3.156 352 K HA -0.231 4.089 4.320 0.000 0.000 0.266 352 K C -0.953 175.628 176.600 -0.032 0.000 0.966 352 K CA 0.909 57.187 56.287 -0.014 0.000 0.719 352 K CB -1.193 31.303 32.500 -0.007 0.000 1.333 352 K HN 0.632 nan 8.250 nan 0.000 0.468 353 A N 1.126 123.921 122.820 -0.041 0.000 2.401 353 A HA 0.707 5.027 4.320 0.000 0.000 0.310 353 A C -0.737 176.823 177.584 -0.041 0.000 1.075 353 A CA -0.786 51.218 52.037 -0.055 0.000 0.746 353 A CB 1.572 20.515 19.000 -0.095 0.000 1.277 353 A HN 0.272 nan 8.150 nan 0.000 0.425 354 R N 2.050 122.528 120.500 -0.036 0.000 2.393 354 R HA 0.526 4.866 4.340 0.000 0.000 0.315 354 R C -2.006 174.277 176.300 -0.029 0.000 0.952 354 R CA -0.671 55.412 56.100 -0.028 0.000 0.842 354 R CB 1.103 31.392 30.300 -0.019 0.000 1.163 354 R HN 0.602 nan 8.270 nan 0.000 0.450 355 L N 4.451 125.657 121.223 -0.028 0.000 2.265 355 L HA 0.456 4.797 4.340 0.000 0.000 0.289 355 L C 0.421 177.282 176.870 -0.014 0.000 1.033 355 L CA 0.087 54.912 54.840 -0.026 0.000 0.814 355 L CB 1.419 43.458 42.059 -0.033 0.000 1.203 355 L HN 0.795 nan 8.230 nan 0.000 0.423 356 G N 3.761 112.556 108.800 -0.009 0.000 2.631 356 G HA2 0.096 4.056 3.960 0.000 0.000 0.271 356 G HA3 0.096 4.056 3.960 0.000 0.000 0.271 356 G C -0.405 174.497 174.900 0.004 0.000 1.302 356 G CA -0.715 44.384 45.100 -0.002 0.000 1.002 356 G HN 0.641 nan 8.290 nan 0.000 0.519 357 K N 0.045 120.449 120.400 0.007 0.000 2.472 357 K HA 0.282 4.602 4.320 0.000 0.000 0.280 357 K C 1.256 177.866 176.600 0.015 0.000 1.028 357 K CA 0.947 57.240 56.287 0.010 0.000 1.045 357 K CB 0.487 32.993 32.500 0.010 0.000 0.902 357 K HN 0.990 nan 8.250 nan 0.000 0.478 358 G N 2.149 110.960 108.800 0.019 0.000 2.196 358 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 358 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 358 G C 0.157 175.076 174.900 0.031 0.000 0.975 358 G CA 0.422 45.537 45.100 0.025 0.000 0.648 358 G HN 0.552 nan 8.290 nan 0.000 0.538 359 S N 0.099 115.814 115.700 0.026 0.000 2.576 359 S HA 0.535 5.005 4.470 0.000 0.000 0.276 359 S C 0.348 174.968 174.600 0.035 0.000 1.339 359 S CA 0.099 58.312 58.200 0.022 0.000 1.039 359 S CB 1.135 64.338 63.200 0.006 0.000 0.902 359 S HN 0.459 nan 8.310 nan 0.000 0.516 360 K N 1.341 121.760 120.400 0.032 0.000 2.426 360 K HA 0.593 4.913 4.320 0.000 0.000 0.254 360 K C -1.096 175.505 176.600 0.001 0.000 0.936 360 K CA -0.475 55.847 56.287 0.059 0.000 0.801 360 K CB 1.930 34.492 32.500 0.102 0.000 1.139 360 K HN 0.554 nan 8.250 nan 0.000 0.424 361 A N 2.322 125.110 122.820 -0.054 0.000 2.802 361 A HA 0.395 4.715 4.320 0.000 0.000 0.344 361 A C 0.918 178.405 177.584 -0.161 0.000 1.215 361 A CA -0.563 51.423 52.037 -0.084 0.000 0.821 361 A CB 0.247 19.193 19.000 -0.090 0.000 1.099 361 A HN 0.925 nan 8.150 nan 0.000 0.479 362 G N 0.736 109.434 108.800 -0.169 0.000 2.408 362 G HA2 0.151 4.111 3.960 0.000 0.000 0.217 362 G HA3 0.151 4.111 3.960 0.000 0.000 0.217 362 G C 0.659 175.091 174.900 -0.780 0.000 1.150 362 G CA 0.965 45.758 45.100 -0.511 0.000 0.776 362 G HN 0.848 nan 8.290 nan 0.000 0.542 363 H N -2.313 116.788 119.070 0.053 0.000 3.042 363 H HA 0.230 4.786 4.556 0.000 0.000 0.346 363 H C -0.396 175.007 175.328 0.124 0.000 1.294 363 H CA -1.518 54.591 56.048 0.101 0.000 1.141 363 H CB 0.786 30.630 29.762 0.137 0.000 1.872 363 H HN -0.170 nan 8.280 nan 0.000 0.541 364 L N 0.973 122.405 121.223 0.350 0.000 4.060 364 L HA -0.179 4.161 4.340 0.000 0.000 0.467 364 L C -0.129 176.847 176.870 0.177 0.000 1.157 364 L CA 1.182 56.174 54.840 0.253 0.000 0.719 364 L CB -3.081 39.090 42.059 0.187 0.000 1.606 364 L HN 0.798 nan 8.230 nan 0.000 0.822 365 T N -0.533 114.120 114.554 0.165 0.000 2.893 365 T HA 0.570 4.920 4.350 0.000 0.000 0.291 365 T C -0.904 173.902 174.700 0.176 0.000 1.028 365 T CA -0.541 61.638 62.100 0.132 0.000 0.995 365 T CB 2.510 71.421 68.868 0.071 0.000 1.051 365 T HN 0.124 nan 8.240 nan 0.000 0.470 366 Y N 2.941 123.261 120.300 0.033 0.000 2.326 366 Y HA 0.657 5.207 4.550 0.000 0.000 0.329 366 Y C -1.830 174.081 175.900 0.019 0.000 0.973 366 Y CA -1.545 56.571 58.100 0.026 0.000 1.162 366 Y CB 0.597 39.073 38.460 0.027 0.000 1.147 366 Y HN 0.487 nan 8.280 nan 0.000 0.456 367 L N 6.843 127.712 121.223 -0.589 0.000 2.316 367 L HA 0.767 5.107 4.340 0.000 0.000 0.280 367 L C 0.164 176.613 176.870 -0.701 0.000 1.006 367 L CA -0.807 53.711 54.840 -0.538 0.000 0.836 367 L CB 1.674 43.593 42.059 -0.233 0.000 1.221 367 L HN 0.897 nan 8.230 nan 0.000 0.418 368 G N 0.824 109.187 108.800 -0.727 0.000 2.643 368 G HA2 0.441 4.401 3.960 0.000 0.000 0.305 368 G HA3 0.441 4.401 3.960 0.000 0.000 0.305 368 G C -0.577 174.239 174.900 -0.139 0.000 1.387 368 G CA -0.275 44.598 45.100 -0.377 0.000 0.982 368 G HN 0.678 nan 8.290 nan 0.000 0.501 369 D N -0.739 119.622 120.400 -0.064 0.000 2.705 369 D HA -0.127 4.513 4.640 0.000 0.000 0.240 369 D C 0.442 176.728 176.300 -0.023 0.000 1.137 369 D CA 1.522 55.509 54.000 -0.021 0.000 0.677 369 D CB -0.920 39.889 40.800 0.015 0.000 1.049 369 D HN 0.961 nan 8.370 nan 0.000 0.427 370 A N 0.502 123.295 122.820 -0.046 0.000 2.515 370 A HA 0.683 5.003 4.320 0.000 0.000 0.296 370 A C -0.629 176.937 177.584 -0.031 0.000 1.094 370 A CA -0.663 51.351 52.037 -0.037 0.000 0.718 370 A CB 1.899 20.861 19.000 -0.065 0.000 1.307 370 A HN 0.060 nan 8.150 nan 0.000 0.408 371 E N 0.857 121.046 120.200 -0.019 0.000 2.220 371 E HA 0.498 4.849 4.350 0.000 0.000 0.256 371 E C -1.466 175.125 176.600 -0.014 0.000 0.881 371 E CA -0.032 56.359 56.400 -0.014 0.000 0.766 371 E CB 1.736 31.433 29.700 -0.005 0.000 1.187 371 E HN 0.537 nan 8.360 nan 0.000 0.419 372 I N 2.554 123.113 120.570 -0.018 0.000 2.362 372 I HA 0.341 4.511 4.170 0.000 0.000 0.289 372 I C 1.054 177.166 176.117 -0.008 0.000 0.994 372 I CA -0.608 60.683 61.300 -0.015 0.000 1.158 372 I CB 1.618 39.603 38.000 -0.025 0.000 1.315 372 I HN 0.525 nan 8.210 nan 0.000 0.451 373 G N 4.568 113.367 108.800 -0.001 0.000 2.527 373 G HA2 0.092 4.052 3.960 0.000 0.000 0.279 373 G HA3 0.092 4.052 3.960 0.000 0.000 0.279 373 G C -0.351 174.553 174.900 0.006 0.000 1.374 373 G CA -0.379 44.723 45.100 0.004 0.000 1.053 373 G HN 0.551 nan 8.290 nan 0.000 0.539 374 D N -0.196 120.211 120.400 0.010 0.000 2.294 374 D HA 0.194 4.834 4.640 0.000 0.000 0.250 374 D C 0.374 176.687 176.300 0.021 0.000 1.058 374 D CA -0.349 53.659 54.000 0.014 0.000 0.950 374 D CB 0.672 41.480 40.800 0.013 0.000 1.158 374 D HN 0.309 nan 8.370 nan 0.000 0.453 375 N N -0.886 117.829 118.700 0.025 0.000 2.725 375 N HA -0.151 4.589 4.740 0.000 0.000 0.249 375 N C -0.788 174.749 175.510 0.046 0.000 1.103 375 N CA 0.386 53.458 53.050 0.036 0.000 0.707 375 N CB -1.384 37.125 38.487 0.037 0.000 1.043 375 N HN 0.151 nan 8.380 nan 0.000 0.553 376 V N 0.654 120.587 119.914 0.032 0.000 2.617 376 V HA 0.342 4.462 4.120 0.000 0.000 0.298 376 V C 0.701 176.801 176.094 0.011 0.000 1.048 376 V CA -0.777 61.538 62.300 0.026 0.000 0.964 376 V CB 2.061 33.887 31.823 0.006 0.000 1.004 376 V HN 0.230 nan 8.190 nan 0.000 0.466 377 N N 3.797 122.487 118.700 -0.017 0.000 2.399 377 N HA 0.372 5.112 4.740 0.000 0.000 0.280 377 N C -1.465 173.921 175.510 -0.206 0.000 1.008 377 N CA -0.489 52.510 53.050 -0.084 0.000 0.894 377 N CB 1.453 39.905 38.487 -0.058 0.000 1.273 377 N HN 0.404 nan 8.380 nan 0.000 0.486 378 I N 2.567 123.055 120.570 -0.137 0.000 2.307 378 I HA 0.285 4.455 4.170 0.000 0.000 0.289 378 I C 1.400 177.452 176.117 -0.109 0.000 1.021 378 I CA -0.569 60.651 61.300 -0.133 0.000 1.224 378 I CB 0.430 38.388 38.000 -0.071 0.000 1.376 378 I HN 0.425 nan 8.210 nan 0.000 0.470 379 G N 4.532 113.232 108.800 -0.166 0.000 2.634 379 G HA2 0.435 4.396 3.960 0.000 0.000 0.255 379 G HA3 0.435 4.396 3.960 0.000 0.000 0.255 379 G C 0.176 175.103 174.900 0.045 0.000 1.205 379 G CA -0.374 44.683 45.100 -0.072 0.000 0.884 379 G HN 0.777 nan 8.290 nan 0.000 0.549 380 A N -0.926 121.968 122.820 0.122 0.000 2.483 380 A HA 0.536 4.856 4.320 0.000 0.000 0.238 380 A C 1.625 179.251 177.584 0.071 0.000 1.070 380 A CA 1.167 53.293 52.037 0.148 0.000 0.770 380 A CB -0.194 18.837 19.000 0.052 0.000 1.008 380 A HN 2.578 nan 8.150 nan 0.000 0.497 381 G N 1.209 110.062 108.800 0.088 0.000 2.199 381 G HA2 -0.215 3.745 3.960 0.000 0.000 0.254 381 G HA3 -0.215 3.745 3.960 0.000 0.000 0.254 381 G C 0.496 175.430 174.900 0.056 0.000 0.982 381 G CA 0.531 45.669 45.100 0.063 0.000 0.632 381 G HN 1.204 nan 8.290 nan 0.000 0.529 382 T N 1.079 115.662 114.554 0.048 0.000 2.916 382 T HA 0.558 4.908 4.350 0.000 0.000 0.303 382 T C 0.381 175.114 174.700 0.055 0.000 1.025 382 T CA 0.615 62.734 62.100 0.031 0.000 1.142 382 T CB 1.202 70.070 68.868 0.000 0.000 0.947 382 T HN 0.389 nan 8.240 nan 0.000 0.544 383 I N 2.255 122.860 120.570 0.059 0.000 2.619 383 I HA 0.304 4.474 4.170 0.000 0.000 0.292 383 I C 0.222 176.380 176.117 0.069 0.000 1.100 383 I CA -0.990 60.371 61.300 0.101 0.000 1.043 383 I CB 2.516 40.605 38.000 0.147 0.000 1.239 383 I HN 0.605 nan 8.210 nan 0.000 0.420 384 T N 1.181 115.758 114.554 0.038 0.000 2.733 384 T HA 0.338 4.688 4.350 0.000 0.000 0.294 384 T C -0.290 174.484 174.700 0.124 0.000 0.956 384 T CA -0.604 61.507 62.100 0.019 0.000 0.987 384 T CB 0.377 69.191 68.868 -0.090 0.000 0.920 384 T HN 0.545 nan 8.240 nan 0.000 0.470 385 C N 5.859 125.235 119.300 0.127 0.000 2.345 385 C HA 0.318 4.778 4.460 0.000 0.000 0.349 385 C C 1.478 176.589 174.990 0.202 0.000 1.130 385 C CA -1.026 58.095 59.018 0.172 0.000 1.574 385 C CB -1.909 25.904 27.740 0.123 0.000 2.108 385 C HN 0.968 nan 8.230 nan 0.000 0.516 386 N N 1.350 120.204 118.700 0.256 0.000 2.389 386 N HA 0.088 4.828 4.740 0.000 0.000 0.260 386 N C -0.770 174.952 175.510 0.354 0.000 1.191 386 N CA -0.163 53.051 53.050 0.275 0.000 0.885 386 N CB 0.127 38.726 38.487 0.187 0.000 1.162 386 N HN 0.683 nan 8.380 nan 0.000 0.512 387 Y N 1.130 121.548 120.300 0.197 0.000 2.313 387 Y HA 0.210 4.760 4.550 0.000 0.000 0.320 387 Y C -1.003 174.999 175.900 0.170 0.000 1.171 387 Y CA -1.361 56.824 58.100 0.141 0.000 1.093 387 Y CB 1.205 39.717 38.460 0.087 0.000 1.224 387 Y HN 0.007 nan 8.280 nan 0.000 0.421 388 D N 2.441 122.745 120.400 -0.161 0.000 2.340 388 D HA 0.300 4.940 4.640 0.000 0.000 0.217 388 D C 1.529 177.573 176.300 -0.427 0.000 1.081 388 D CA 0.650 54.565 54.000 -0.143 0.000 0.842 388 D CB 0.440 41.304 40.800 0.107 0.000 0.934 388 D HN 1.050 nan 8.370 nan 0.000 0.511 389 G N -0.869 107.214 108.800 -1.196 0.000 2.195 389 G HA2 -0.161 3.799 3.960 0.000 0.000 0.224 389 G HA3 -0.161 3.799 3.960 0.000 0.000 0.224 389 G C 0.867 175.393 174.900 -0.624 0.000 0.990 389 G CA 0.124 44.623 45.100 -1.000 0.000 0.639 389 G HN 0.896 nan 8.290 nan 0.000 0.514 390 A N -0.621 121.892 122.820 -0.512 0.000 1.817 390 A HA 0.605 4.925 4.320 0.000 0.000 0.204 390 A C 0.515 178.049 177.584 -0.084 0.000 1.741 390 A CA 1.274 53.221 52.037 -0.151 0.000 1.196 390 A CB 0.358 19.311 19.000 -0.078 0.000 1.211 390 A HN 0.545 nan 8.150 nan 0.000 0.450 391 N N -0.080 118.520 118.700 -0.166 0.000 2.402 391 N HA 0.569 5.309 4.740 0.000 0.000 0.294 391 N C -1.111 174.191 175.510 -0.346 0.000 1.203 391 N CA -0.631 52.255 53.050 -0.273 0.000 0.838 391 N CB 1.311 39.517 38.487 -0.468 0.000 1.306 391 N HN 0.106 nan 8.380 nan 0.000 0.510 392 K N 0.757 120.889 120.400 -0.446 0.000 2.270 392 K HA 0.491 4.811 4.320 0.000 0.000 0.255 392 K C -1.320 174.949 176.600 -0.552 0.000 0.936 392 K CA -0.516 55.619 56.287 -0.254 0.000 0.809 392 K CB 1.417 33.905 32.500 -0.019 0.000 1.131 392 K HN 0.345 nan 8.250 nan 0.000 0.427 393 F N 1.064 121.057 119.950 0.073 0.000 2.561 393 F HA 0.404 4.931 4.527 0.000 0.000 0.321 393 F C 0.424 176.243 175.800 0.032 0.000 1.065 393 F CA -1.023 57.002 58.000 0.041 0.000 0.934 393 F CB 1.514 40.532 39.000 0.029 0.000 1.215 393 F HN 0.254 nan 8.300 nan 0.000 0.471 394 K N 0.611 121.135 120.400 0.207 0.000 2.218 394 K HA 0.468 4.788 4.320 0.000 0.000 0.276 394 K C -0.919 175.735 176.600 0.090 0.000 1.022 394 K CA -0.168 56.184 56.287 0.110 0.000 0.946 394 K CB 0.892 33.437 32.500 0.075 0.000 1.000 394 K HN 0.710 nan 8.250 nan 0.000 0.468 395 T N 4.622 119.204 114.554 0.047 0.000 2.792 395 T HA 0.454 4.804 4.350 0.000 0.000 0.280 395 T C -0.503 174.204 174.700 0.011 0.000 0.990 395 T CA -0.559 61.557 62.100 0.027 0.000 0.960 395 T CB 0.452 69.326 68.868 0.009 0.000 0.939 395 T HN 0.441 nan 8.240 nan 0.000 0.439 396 I N 4.009 124.586 120.570 0.012 0.000 2.406 396 I HA 0.520 4.690 4.170 0.000 0.000 0.290 396 I C -0.653 175.467 176.117 0.004 0.000 0.999 396 I CA -0.757 60.548 61.300 0.007 0.000 1.124 396 I CB 1.740 39.747 38.000 0.012 0.000 1.289 396 I HN 0.463 nan 8.210 nan 0.000 0.441 397 I N 5.182 125.752 120.570 0.001 0.000 2.439 397 I HA 0.365 4.535 4.170 0.000 0.000 0.283 397 I C 0.818 176.939 176.117 0.006 0.000 1.023 397 I CA -0.358 60.943 61.300 0.003 0.000 1.100 397 I CB 1.747 39.745 38.000 -0.004 0.000 1.238 397 I HN 0.657 nan 8.210 nan 0.000 0.445 398 G N 4.427 113.234 108.800 0.012 0.000 2.647 398 G HA2 0.084 4.044 3.960 0.000 0.000 0.271 398 G HA3 0.084 4.044 3.960 0.000 0.000 0.271 398 G C -0.154 174.756 174.900 0.017 0.000 1.300 398 G CA -0.373 44.735 45.100 0.013 0.000 0.997 398 G HN 0.519 nan 8.290 nan 0.000 0.533 399 D N -0.127 120.284 120.400 0.018 0.000 2.363 399 D HA 0.136 4.776 4.640 0.000 0.000 0.240 399 D C 0.490 176.809 176.300 0.033 0.000 1.236 399 D CA 0.171 54.184 54.000 0.022 0.000 0.927 399 D CB 0.337 41.148 40.800 0.019 0.000 1.150 399 D HN 0.439 nan 8.370 nan 0.000 0.458 400 D N -1.156 119.268 120.400 0.039 0.000 2.792 400 D HA -0.162 4.478 4.640 0.000 0.000 0.231 400 D C -0.403 175.944 176.300 0.078 0.000 1.160 400 D CA 0.429 54.462 54.000 0.055 0.000 0.697 400 D CB -1.368 39.459 40.800 0.044 0.000 1.070 400 D HN 0.011 nan 8.370 nan 0.000 0.426 401 V N 0.381 120.339 119.914 0.074 0.000 2.567 401 V HA 0.418 4.538 4.120 0.000 0.000 0.289 401 V C 0.196 176.375 176.094 0.142 0.000 1.049 401 V CA -0.627 61.729 62.300 0.093 0.000 0.969 401 V CB 1.527 33.380 31.823 0.051 0.000 0.995 401 V HN 0.134 nan 8.190 nan 0.000 0.471 402 F N 4.873 124.832 119.950 0.015 0.000 2.403 402 F HA 0.621 5.148 4.527 0.000 0.000 0.355 402 F C -0.353 175.460 175.800 0.021 0.000 1.119 402 F CA -0.521 57.491 58.000 0.020 0.000 1.007 402 F CB 1.336 40.347 39.000 0.019 0.000 1.194 402 F HN 0.238 nan 8.300 nan 0.000 0.443 403 V N 6.550 126.228 119.914 -0.394 0.000 2.350 403 V HA 0.454 4.574 4.120 0.000 0.000 0.276 403 V C 0.869 176.743 176.094 -0.367 0.000 1.028 403 V CA -0.605 61.553 62.300 -0.238 0.000 0.860 403 V CB 0.788 32.524 31.823 -0.144 0.000 0.990 403 V HN 0.929 nan 8.190 nan 0.000 0.453 404 G N 4.042 112.771 108.800 -0.117 0.000 2.614 404 G HA2 0.290 4.250 3.960 0.000 0.000 0.239 404 G HA3 0.290 4.250 3.960 0.000 0.000 0.239 404 G C 0.428 175.298 174.900 -0.050 0.000 1.240 404 G CA -0.145 44.938 45.100 -0.028 0.000 0.842 404 G HN 0.847 nan 8.290 nan 0.000 0.584 405 S N -0.263 115.427 115.700 -0.016 0.000 2.584 405 S HA 0.192 4.662 4.470 0.000 0.000 0.270 405 S C 0.453 175.058 174.600 0.008 0.000 1.346 405 S CA 0.375 58.571 58.200 -0.007 0.000 1.018 405 S CB 0.908 64.110 63.200 0.004 0.000 0.899 405 S HN 0.792 nan 8.310 nan 0.000 0.542 406 D N -0.283 120.125 120.400 0.013 0.000 2.751 406 D HA -0.143 4.497 4.640 0.000 0.000 0.233 406 D C -0.634 175.677 176.300 0.018 0.000 1.149 406 D CA 1.119 55.130 54.000 0.018 0.000 0.682 406 D CB -1.477 39.332 40.800 0.014 0.000 1.068 406 D HN 0.630 nan 8.370 nan 0.000 0.429 407 T N 1.164 115.726 114.554 0.014 0.000 2.845 407 T HA 0.391 4.741 4.350 0.000 0.000 0.288 407 T C 0.019 174.731 174.700 0.020 0.000 0.980 407 T CA -0.695 61.413 62.100 0.014 0.000 1.071 407 T CB 1.384 70.254 68.868 0.003 0.000 0.941 407 T HN 0.163 nan 8.240 nan 0.000 0.487 408 Q N 3.486 123.300 119.800 0.023 0.000 2.333 408 Q HA 0.484 4.824 4.340 0.000 0.000 0.268 408 Q C -1.429 174.586 176.000 0.025 0.000 1.007 408 Q CA -0.876 54.946 55.803 0.032 0.000 0.810 408 Q CB 1.337 30.098 28.738 0.039 0.000 1.264 408 Q HN 0.509 nan 8.270 nan 0.000 0.452 409 L N 2.724 123.962 121.223 0.025 0.000 2.255 409 L HA 0.332 4.672 4.340 0.000 0.000 0.289 409 L C -0.356 176.531 176.870 0.028 0.000 1.046 409 L CA -0.891 53.960 54.840 0.018 0.000 0.816 409 L CB 1.492 43.557 42.059 0.011 0.000 1.197 409 L HN 0.438 nan 8.230 nan 0.000 0.427 410 V N 3.667 123.590 119.914 0.016 0.000 2.387 410 V HA 0.346 4.466 4.120 0.000 0.000 0.260 410 V C 0.914 177.003 176.094 -0.008 0.000 1.054 410 V CA -0.468 61.839 62.300 0.011 0.000 0.967 410 V CB 0.622 32.437 31.823 -0.014 0.000 1.036 410 V HN 0.842 nan 8.190 nan 0.000 0.481 411 A N 8.866 131.707 122.820 0.035 0.000 2.386 411 A HA 0.603 4.923 4.320 0.000 0.000 0.248 411 A C -1.935 175.572 177.584 -0.129 0.000 1.082 411 A CA -1.164 50.902 52.037 0.048 0.000 0.789 411 A CB 0.026 19.138 19.000 0.186 0.000 1.025 411 A HN 0.666 nan 8.150 nan 0.000 0.490 412 P HA 0.394 nan 4.420 nan 0.000 0.281 412 P C -0.819 176.463 177.300 -0.030 0.000 1.252 412 P CA 0.039 63.136 63.100 -0.004 0.000 0.778 412 P CB 1.353 33.074 31.700 0.034 0.000 0.895 413 V N 3.032 122.949 119.914 0.004 0.000 3.120 413 V HA 0.561 4.681 4.120 0.000 0.000 0.303 413 V C -1.188 174.910 176.094 0.007 0.000 1.238 413 V CA -0.272 62.026 62.300 -0.004 0.000 1.008 413 V CB 2.748 34.566 31.823 -0.008 0.000 1.064 413 V HN 0.597 nan 8.190 nan 0.000 0.434 414 T N 4.056 118.612 114.554 0.004 0.000 2.881 414 T HA 0.618 4.968 4.350 0.000 0.000 0.290 414 T C -1.137 173.568 174.700 0.008 0.000 1.000 414 T CA -0.357 61.747 62.100 0.008 0.000 0.978 414 T CB 1.630 70.503 68.868 0.008 0.000 0.997 414 T HN 0.571 nan 8.240 nan 0.000 0.443 415 V N 2.947 122.866 119.914 0.010 0.000 2.350 415 V HA 0.601 4.721 4.120 0.000 0.000 0.285 415 V C 1.050 177.153 176.094 0.016 0.000 1.014 415 V CA -0.793 61.516 62.300 0.014 0.000 0.831 415 V CB 1.340 33.172 31.823 0.015 0.000 1.000 415 V HN 1.067 nan 8.190 nan 0.000 0.433 416 G N 3.575 112.385 108.800 0.016 0.000 2.690 416 G HA2 0.431 4.391 3.960 0.000 0.000 0.239 416 G HA3 0.431 4.391 3.960 0.000 0.000 0.239 416 G C 0.338 175.251 174.900 0.021 0.000 1.233 416 G CA 0.195 45.305 45.100 0.017 0.000 0.847 416 G HN 1.009 nan 8.290 nan 0.000 0.588 417 K N -0.525 119.887 120.400 0.020 0.000 2.414 417 K HA 0.518 4.838 4.320 0.000 0.000 0.272 417 K C 1.659 178.275 176.600 0.028 0.000 0.993 417 K CA 0.689 56.990 56.287 0.023 0.000 0.964 417 K CB -0.151 32.360 32.500 0.019 0.000 0.925 417 K HN 2.433 nan 8.250 nan 0.000 0.487 418 G N -0.733 108.089 108.800 0.036 0.000 2.196 418 G HA2 0.026 3.987 3.960 0.000 0.000 0.268 418 G HA3 0.026 3.987 3.960 0.000 0.000 0.268 418 G C 0.715 175.643 174.900 0.047 0.000 0.975 418 G CA 1.154 46.278 45.100 0.040 0.000 0.648 418 G HN 2.108 nan 8.290 nan 0.000 0.538 419 A N -0.790 122.059 122.820 0.049 0.000 2.386 419 A HA 0.690 5.010 4.320 0.000 0.000 0.246 419 A C 0.586 178.223 177.584 0.088 0.000 1.089 419 A CA 1.309 53.378 52.037 0.054 0.000 0.790 419 A CB 0.562 19.588 19.000 0.043 0.000 1.042 419 A HN 0.805 nan 8.150 nan 0.000 0.497 420 T N 0.938 115.545 114.554 0.090 0.000 2.886 420 T HA 0.551 4.901 4.350 0.000 0.000 0.292 420 T C -0.674 174.102 174.700 0.127 0.000 1.012 420 T CA -0.022 62.166 62.100 0.147 0.000 0.982 420 T CB 0.725 69.656 68.868 0.104 0.000 1.018 420 T HN 0.434 nan 8.240 nan 0.000 0.451 421 I N 2.616 123.285 120.570 0.166 0.000 2.382 421 I HA 0.540 4.711 4.170 0.000 0.000 0.286 421 I C 0.714 176.914 176.117 0.139 0.000 1.002 421 I CA -1.079 60.286 61.300 0.109 0.000 1.135 421 I CB 1.491 39.529 38.000 0.063 0.000 1.288 421 I HN 0.702 nan 8.210 nan 0.000 0.448 422 A N 4.877 127.759 122.820 0.104 0.000 2.507 422 A HA 0.532 4.852 4.320 0.000 0.000 0.235 422 A C 0.704 178.340 177.584 0.086 0.000 1.070 422 A CA -0.073 52.024 52.037 0.100 0.000 0.768 422 A CB 0.236 19.272 19.000 0.060 0.000 1.011 422 A HN 0.863 nan 8.150 nan 0.000 0.502 423 A N 0.781 123.655 122.820 0.091 0.000 2.483 423 A HA 0.486 4.806 4.320 0.000 0.000 0.238 423 A C 1.585 179.192 177.584 0.038 0.000 1.070 423 A CA 0.673 52.748 52.037 0.062 0.000 0.770 423 A CB -0.737 18.302 19.000 0.065 0.000 1.008 423 A HN 2.804 nan 8.150 nan 0.000 0.497 424 G N 1.638 110.453 108.800 0.026 0.000 2.221 424 G HA2 -0.174 3.786 3.960 0.000 0.000 0.265 424 G HA3 -0.174 3.786 3.960 0.000 0.000 0.265 424 G C 0.295 175.205 174.900 0.018 0.000 1.041 424 G CA 0.599 45.709 45.100 0.018 0.000 0.807 424 G HN 1.162 nan 8.290 nan 0.000 0.502 425 T N 0.688 115.254 114.554 0.021 0.000 2.875 425 T HA 0.589 4.939 4.350 0.000 0.000 0.284 425 T C 0.338 175.047 174.700 0.016 0.000 0.995 425 T CA 0.176 62.287 62.100 0.019 0.000 1.060 425 T CB 1.538 70.421 68.868 0.025 0.000 0.967 425 T HN 0.161 nan 8.240 nan 0.000 0.476 426 T N 2.922 117.483 114.554 0.012 0.000 2.801 426 T HA 0.377 4.727 4.350 0.000 0.000 0.306 426 T C -0.045 174.659 174.700 0.007 0.000 1.020 426 T CA -0.476 61.630 62.100 0.010 0.000 0.948 426 T CB 0.429 69.302 68.868 0.007 0.000 0.962 426 T HN 0.322 nan 8.240 nan 0.000 0.465 427 V N 4.840 124.758 119.914 0.007 0.000 2.368 427 V HA 0.263 4.383 4.120 0.000 0.000 0.266 427 V C 1.503 177.594 176.094 -0.005 0.000 1.045 427 V CA -0.234 62.068 62.300 0.003 0.000 0.899 427 V CB 0.539 32.366 31.823 0.006 0.000 1.006 427 V HN 1.085 nan 8.190 nan 0.000 0.470 428 T N 1.869 116.416 114.554 -0.012 0.000 2.985 428 T HA 0.343 4.693 4.350 0.000 0.000 0.254 428 T C 0.677 175.358 174.700 -0.032 0.000 1.021 428 T CA -0.137 61.947 62.100 -0.027 0.000 0.957 428 T CB 0.416 69.267 68.868 -0.029 0.000 1.047 428 T HN 0.475 nan 8.240 nan 0.000 0.511 429 R N 0.981 121.469 120.500 -0.020 0.000 2.854 429 R HA 0.528 4.868 4.340 0.000 0.000 0.271 429 R C -0.983 175.310 176.300 -0.011 0.000 0.994 429 R CA -1.030 55.059 56.100 -0.019 0.000 0.945 429 R CB 0.968 31.259 30.300 -0.015 0.000 1.194 429 R HN 0.073 nan 8.270 nan 0.000 0.476 430 N N 0.303 118.997 118.700 -0.010 0.000 2.441 430 N HA 0.070 4.810 4.740 0.000 0.000 0.251 430 N C -0.714 174.797 175.510 0.001 0.000 1.242 430 N CA 0.184 53.232 53.050 -0.003 0.000 0.898 430 N CB 0.694 39.180 38.487 -0.003 0.000 1.100 430 N HN 0.155 nan 8.380 nan 0.000 0.443 431 V N 0.638 120.556 119.914 0.006 0.000 2.417 431 V HA 0.489 4.609 4.120 0.000 0.000 0.291 431 V C 1.135 177.236 176.094 0.012 0.000 1.024 431 V CA -1.038 61.268 62.300 0.011 0.000 0.861 431 V CB 1.296 33.129 31.823 0.017 0.000 0.985 431 V HN 0.736 nan 8.190 nan 0.000 0.436 432 G N 3.252 112.058 108.800 0.011 0.000 2.614 432 G HA2 0.242 4.202 3.960 0.000 0.000 0.239 432 G HA3 0.242 4.202 3.960 0.000 0.000 0.239 432 G C -0.067 174.841 174.900 0.014 0.000 1.240 432 G CA -0.394 44.712 45.100 0.010 0.000 0.842 432 G HN 0.771 nan 8.290 nan 0.000 0.584 433 E N 0.878 121.086 120.200 0.013 0.000 2.392 433 E HA 0.005 4.355 4.350 0.000 0.000 0.264 433 E C 0.105 176.714 176.600 0.015 0.000 1.024 433 E CA -0.262 56.147 56.400 0.015 0.000 0.903 433 E CB 0.447 30.155 29.700 0.013 0.000 0.963 433 E HN 0.552 nan 8.360 nan 0.000 0.432 434 N N -0.575 118.136 118.700 0.019 0.000 2.714 434 N HA -0.219 4.522 4.740 0.000 0.000 0.250 434 N C -0.874 174.644 175.510 0.015 0.000 1.117 434 N CA 1.129 54.188 53.050 0.016 0.000 0.719 434 N CB -1.168 37.326 38.487 0.011 0.000 1.081 434 N HN 0.542 nan 8.380 nan 0.000 0.557 435 A N -0.038 122.793 122.820 0.019 0.000 2.350 435 A HA 0.784 5.104 4.320 0.000 0.000 0.318 435 A C -0.204 177.395 177.584 0.025 0.000 1.132 435 A CA -0.704 51.343 52.037 0.017 0.000 0.811 435 A CB 1.517 20.526 19.000 0.014 0.000 1.313 435 A HN 0.191 nan 8.150 nan 0.000 0.454 436 L N 1.427 122.663 121.223 0.021 0.000 2.280 436 L HA 0.730 5.070 4.340 0.000 0.000 0.287 436 L C 0.225 177.112 176.870 0.027 0.000 1.023 436 L CA -0.066 54.792 54.840 0.029 0.000 0.819 436 L CB 0.899 42.970 42.059 0.020 0.000 1.212 436 L HN 0.842 nan 8.230 nan 0.000 0.420 437 A N 6.429 129.270 122.820 0.035 0.000 2.310 437 A HA 0.771 5.091 4.320 0.000 0.000 0.299 437 A C -0.619 176.983 177.584 0.030 0.000 1.147 437 A CA -0.430 51.624 52.037 0.028 0.000 0.818 437 A CB 0.544 19.561 19.000 0.028 0.000 1.096 437 A HN 0.876 nan 8.150 nan 0.000 0.495 438 I N 1.079 121.662 120.570 0.022 0.000 2.908 438 I HA 0.490 4.660 4.170 0.000 0.000 0.300 438 I C -0.650 175.475 176.117 0.013 0.000 1.385 438 I CA -0.085 61.227 61.300 0.021 0.000 1.004 438 I CB 2.369 40.381 38.000 0.020 0.000 1.309 438 I HN 0.766 nan 8.210 nan 0.000 0.449 439 S N 4.983 120.690 115.700 0.012 0.000 2.680 439 S HA 0.380 4.850 4.470 0.000 0.000 0.153 439 S C -0.713 173.891 174.600 0.006 0.000 1.224 439 S CA -0.764 57.440 58.200 0.007 0.000 1.197 439 S CB 0.280 63.484 63.200 0.006 0.000 1.634 439 S HN 0.773 nan 8.310 nan 0.000 0.422 440 R N 1.249 121.753 120.500 0.006 0.000 2.589 440 R HA 0.733 5.073 4.340 0.000 0.000 0.293 440 R C -1.358 174.941 176.300 -0.001 0.000 0.963 440 R CA -0.584 55.517 56.100 0.003 0.000 0.905 440 R CB 1.550 31.854 30.300 0.007 0.000 1.144 440 R HN 0.323 nan 8.270 nan 0.000 0.459 441 V N 5.900 125.811 119.914 -0.005 0.000 2.432 441 V HA 0.276 4.396 4.120 0.000 0.000 0.275 441 V C -1.899 174.190 176.094 -0.009 0.000 1.043 441 V CA -1.743 60.552 62.300 -0.008 0.000 0.925 441 V CB 1.216 33.031 31.823 -0.013 0.000 0.985 441 V HN 0.830 nan 8.190 nan 0.000 0.466 442 P HA 0.018 nan 4.420 nan 0.000 0.262 442 P C -0.226 177.065 177.300 -0.014 0.000 1.182 442 P CA 0.102 63.197 63.100 -0.009 0.000 0.761 442 P CB 0.272 31.968 31.700 -0.007 0.000 0.795 443 Q N 2.500 122.291 119.800 -0.015 0.000 2.274 443 Q HA 0.159 4.499 4.340 0.000 0.000 0.280 443 Q C -0.172 175.815 176.000 -0.022 0.000 1.047 443 Q CA 0.247 56.037 55.803 -0.022 0.000 0.907 443 Q CB 0.288 29.015 28.738 -0.019 0.000 1.171 443 Q HN 0.592 nan 8.270 nan 0.000 0.381 444 T N 1.154 115.689 114.554 -0.030 0.000 2.883 444 T HA 0.589 4.939 4.350 0.000 0.000 0.284 444 T C -0.759 173.920 174.700 -0.036 0.000 1.041 444 T CA -0.917 61.167 62.100 -0.027 0.000 1.007 444 T CB 1.947 70.800 68.868 -0.025 0.000 1.220 444 T HN 0.682 nan 8.240 nan 0.000 0.552 445 Q N -0.517 119.268 119.800 -0.026 0.000 2.418 445 Q HA 0.522 4.862 4.340 0.000 0.000 0.282 445 Q C -1.977 174.018 176.000 -0.008 0.000 1.044 445 Q CA -0.848 54.939 55.803 -0.027 0.000 0.813 445 Q CB 2.283 31.015 28.738 -0.012 0.000 1.428 445 Q HN 0.728 nan 8.270 nan 0.000 0.402 446 K N 2.329 122.730 120.400 0.001 0.000 2.604 446 K HA 0.265 4.585 4.320 0.000 0.000 0.247 446 K C -1.263 175.404 176.600 0.112 0.000 0.956 446 K CA -0.480 55.843 56.287 0.060 0.000 0.896 446 K CB 1.427 33.974 32.500 0.080 0.000 1.131 446 K HN 0.549 nan 8.250 nan 0.000 0.440 447 E N 0.984 121.239 120.200 0.091 0.000 2.437 447 E HA 0.086 4.436 4.350 0.000 0.000 0.263 447 E C 0.468 177.140 176.600 0.120 0.000 1.030 447 E CA 1.559 58.013 56.400 0.090 0.000 0.934 447 E CB 0.514 30.249 29.700 0.058 0.000 0.943 447 E HN 0.729 nan 8.360 nan 0.000 0.444 448 G N 2.903 111.767 108.800 0.107 0.000 2.393 448 G HA2 -0.275 3.685 3.960 0.000 0.000 0.299 448 G HA3 -0.275 3.685 3.960 0.000 0.000 0.299 448 G C -0.590 174.375 174.900 0.109 0.000 0.990 448 G CA 0.351 45.504 45.100 0.088 0.000 1.118 448 G HN 0.484 nan 8.290 nan 0.000 0.513 449 W N 0.734 122.034 121.300 0.000 0.000 2.387 449 W HA 0.638 5.298 4.660 0.000 0.000 0.310 449 W C 0.601 177.120 176.519 -0.000 0.000 1.181 449 W CA -0.066 57.279 57.345 -0.000 0.000 1.333 449 W CB 0.256 29.716 29.460 0.000 0.000 1.286 449 W HN 0.696 nan 8.180 nan 0.000 0.455 450 R N 5.371 125.573 120.500 -0.497 0.000 2.297 450 R HA 0.540 4.880 4.340 0.000 0.000 0.308 450 R C -0.125 175.740 176.300 -0.724 0.000 1.029 450 R CA -0.644 55.210 56.100 -0.409 0.000 0.929 450 R CB 0.442 30.565 30.300 -0.295 0.000 1.046 450 R HN 0.716 nan 8.270 nan 0.000 0.461 451 R N 2.202 122.531 120.500 -0.284 0.000 2.560 451 R HA 0.291 4.631 4.340 0.000 0.000 0.270 451 R C -1.420 174.786 176.300 -0.157 0.000 1.074 451 R CA -1.198 54.813 56.100 -0.148 0.000 1.140 451 R CB 0.109 30.491 30.300 0.138 0.000 1.073 451 R HN 0.645 nan 8.270 nan 0.000 0.527 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 452 P CB 0.000 31.695 31.700 -0.008 0.000 0.726