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 2wdw_1_B DATA FIRST_RESID 26 DATA SEQUENCE CLPPAGPVKV TPDDPRYLNL KLRGANSRFN GEPDYIHLVG STQQVADAVE DATA SEQUENCE ETVRTGKRVA VRSGGHCFED FVDNPDVKVI IDMSLLTEIA YDPSMNAFLI DATA SEQUENCE EPGNTLSEVY EKLYLGWNVT IPGGVCGGVG VGGHICGGGY GPLSRQFGSV DATA SEQUENCE VDYLYAVEVV VVNKQGKARV IVATRERDDP HHDLWWAHTG GGGGNFGVVT DATA SEQUENCE KYWMRVPEDV GRNPERLLPK PPATLLTSTV TFDWAGMTEA AFSRLLRNHG DATA SEQUENCE EWYERNSGPD SPYTGLWSQL MIGNEVPGMG ESGFMMPIQV DATRPDARRL DATA SEQUENCE LDAHIEAVID GVPPAEVPEP IEQRWLASTP GRGGRGPASK TKAGYLRKRL DATA SEQUENCE TDRQIQAVYE NMTHMDGIDY GAVWLIGYGG KVNTVDPAAT ALPQRDAILK DATA SEQUENCE VNYITGWANP GNEAKHLTWV RKLYADVYAE TGGVPVPNDV SDGAYINYPD DATA SEQUENCE SDLADPGLNT SGVPWHDLYY KGNHPRLRKV KAAYDPRNHF HHALSIRP 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 26 C HA 0.000 nan 4.460 nan 0.000 0.325 26 C C 0.000 175.003 174.990 0.022 0.000 1.270 26 C CA 0.000 59.033 59.018 0.025 0.000 1.963 26 C CB 0.000 27.756 27.740 0.026 0.000 2.134 27 L N 3.849 125.084 121.223 0.021 0.000 2.371 27 L HA 0.417 4.757 4.340 -0.001 0.000 0.272 27 L C -1.621 175.261 176.870 0.020 0.000 1.124 27 L CA -1.138 53.714 54.840 0.019 0.000 0.816 27 L CB 0.532 42.602 42.059 0.018 0.000 1.129 27 L HN 0.393 nan 8.230 nan 0.000 0.448 28 P HA 0.039 nan 4.420 nan 0.000 0.264 28 P C -2.275 175.037 177.300 0.020 0.000 1.179 28 P CA -0.595 62.517 63.100 0.019 0.000 0.763 28 P CB -0.355 31.356 31.700 0.017 0.000 0.806 29 P HA 0.141 nan 4.420 nan 0.000 0.272 29 P C -0.826 176.489 177.300 0.024 0.000 1.230 29 P CA -0.434 62.680 63.100 0.024 0.000 0.788 29 P CB 0.494 32.209 31.700 0.025 0.000 0.949 30 A N 2.065 124.900 122.820 0.025 0.000 2.537 30 A HA 0.389 4.708 4.320 -0.001 0.000 0.260 30 A C 1.193 178.795 177.584 0.030 0.000 1.082 30 A CA 0.376 52.428 52.037 0.025 0.000 0.765 30 A CB -1.049 17.966 19.000 0.025 0.000 1.019 30 A HN 0.689 nan 8.150 nan 0.000 0.507 31 G N 3.122 111.937 108.800 0.025 0.000 2.630 31 G HA2 0.404 4.363 3.960 -0.001 0.000 0.236 31 G HA3 0.404 4.363 3.960 -0.001 0.000 0.236 31 G C -2.205 172.714 174.900 0.033 0.000 1.248 31 G CA -0.741 44.376 45.100 0.027 0.000 0.844 31 G HN 0.650 nan 8.290 nan 0.000 0.588 32 P HA 0.153 nan 4.420 nan 0.000 0.275 32 P C -0.288 176.995 177.300 -0.030 0.000 1.276 32 P CA -0.076 63.061 63.100 0.062 0.000 0.782 32 P CB 1.255 33.044 31.700 0.149 0.000 0.851 33 V N 4.555 124.436 119.914 -0.055 0.000 2.370 33 V HA 0.286 4.406 4.120 -0.001 0.000 0.279 33 V C 0.107 176.080 176.094 -0.202 0.000 1.029 33 V CA -0.760 61.482 62.300 -0.097 0.000 0.870 33 V CB 0.822 32.623 31.823 -0.036 0.000 0.984 33 V HN 0.402 nan 8.190 nan 0.000 0.451 34 K N 6.054 126.297 120.400 -0.263 0.000 2.257 34 K HA 0.452 4.772 4.320 -0.001 0.000 0.270 34 K C -0.937 175.594 176.600 -0.115 0.000 1.098 34 K CA -0.557 55.530 56.287 -0.333 0.000 0.943 34 K CB 0.966 33.188 32.500 -0.464 0.000 1.316 34 K HN 0.670 nan 8.250 nan 0.000 0.447 35 V N 5.182 125.108 119.914 0.021 0.000 2.370 35 V HA 0.024 4.144 4.120 -0.001 0.000 0.257 35 V C 0.697 176.888 176.094 0.162 0.000 1.064 35 V CA -0.470 61.889 62.300 0.099 0.000 0.975 35 V CB -0.002 31.911 31.823 0.149 0.000 1.067 35 V HN 0.854 nan 8.190 nan 0.000 0.485 36 T N 3.906 118.490 114.554 0.050 0.000 2.816 36 T HA 0.298 4.647 4.350 -0.001 0.000 0.282 36 T C -1.669 172.897 174.700 -0.224 0.000 0.993 36 T CA -1.746 60.337 62.100 -0.028 0.000 0.994 36 T CB 1.138 69.972 68.868 -0.057 0.000 1.025 36 T HN 0.370 nan 8.240 nan 0.000 0.529 37 P HA -0.033 nan 4.420 nan 0.000 0.221 37 P C 1.099 178.146 177.300 -0.422 0.000 1.150 37 P CA 0.851 63.367 63.100 -0.974 0.000 0.800 37 P CB -0.058 31.243 31.700 -0.664 0.000 0.787 38 D N -1.807 118.472 120.400 -0.201 0.000 2.355 38 D HA -0.062 4.577 4.640 -0.001 0.000 0.218 38 D C 0.341 176.623 176.300 -0.029 0.000 1.004 38 D CA 0.228 54.178 54.000 -0.085 0.000 0.880 38 D CB -0.798 39.964 40.800 -0.064 0.000 0.911 38 D HN 0.117 nan 8.370 nan 0.000 0.528 39 D N 1.846 122.236 120.400 -0.016 0.000 2.389 39 D HA 0.013 4.652 4.640 -0.001 0.000 0.247 39 D C -1.184 175.161 176.300 0.075 0.000 1.128 39 D CA -1.445 52.574 54.000 0.032 0.000 0.884 39 D CB 2.103 42.931 40.800 0.047 0.000 1.194 39 D HN -0.072 nan 8.370 nan 0.000 0.441 40 P HA -0.119 nan 4.420 nan 0.000 0.223 40 P C 0.902 178.243 177.300 0.069 0.000 1.144 40 P CA 0.939 64.072 63.100 0.055 0.000 0.783 40 P CB 0.339 32.058 31.700 0.033 0.000 0.771 41 R N -2.219 118.330 120.500 0.081 0.000 2.210 41 R HA -0.024 4.315 4.340 -0.001 0.000 0.203 41 R C 2.378 178.737 176.300 0.098 0.000 1.010 41 R CA 0.189 56.333 56.100 0.072 0.000 1.008 41 R CB -0.811 29.524 30.300 0.059 0.000 0.923 41 R HN 0.113 nan 8.270 nan 0.000 0.469 42 Y N 1.916 122.225 120.300 0.014 0.000 2.030 42 Y HA -0.325 4.225 4.550 -0.001 0.000 0.272 42 Y C 1.774 177.684 175.900 0.015 0.000 1.185 42 Y CA 1.812 59.924 58.100 0.020 0.000 1.120 42 Y CB -0.387 38.087 38.460 0.023 0.000 0.955 42 Y HN -0.041 nan 8.280 nan 0.000 0.495 43 L N -0.039 121.161 121.223 -0.038 0.000 2.131 43 L HA -0.246 4.094 4.340 -0.001 0.000 0.210 43 L C 2.251 179.044 176.870 -0.128 0.000 1.092 43 L CA 1.237 55.996 54.840 -0.135 0.000 0.759 43 L CB -0.639 41.420 42.059 0.001 0.000 0.903 43 L HN 0.285 nan 8.230 nan 0.000 0.435 44 N N -0.126 118.533 118.700 -0.068 0.000 2.084 44 N HA -0.141 4.599 4.740 -0.001 0.000 0.190 44 N C 1.706 177.169 175.510 -0.078 0.000 1.030 44 N CA 1.165 54.181 53.050 -0.056 0.000 0.849 44 N CB -0.191 38.282 38.487 -0.023 0.000 1.012 44 N HN 0.141 nan 8.380 nan 0.000 0.423 45 L N 1.162 122.332 121.223 -0.089 0.000 2.291 45 L HA 0.010 4.349 4.340 -0.001 0.000 0.214 45 L C 2.097 178.878 176.870 -0.148 0.000 1.120 45 L CA 1.030 55.819 54.840 -0.086 0.000 0.799 45 L CB -0.821 41.215 42.059 -0.040 0.000 0.925 45 L HN 0.233 nan 8.230 nan 0.000 0.446 46 K N 0.123 120.363 120.400 -0.267 0.000 2.116 46 K HA -0.038 4.282 4.320 -0.001 0.000 0.203 46 K C 1.550 178.046 176.600 -0.173 0.000 1.052 46 K CA 0.732 56.833 56.287 -0.309 0.000 0.952 46 K CB 0.230 32.390 32.500 -0.567 0.000 0.729 46 K HN 0.245 nan 8.250 nan 0.000 0.446 47 L N 1.315 122.452 121.223 -0.143 0.000 2.818 47 L HA 0.202 4.541 4.340 -0.001 0.000 0.243 47 L C 1.333 178.153 176.870 -0.083 0.000 1.185 47 L CA -0.231 54.551 54.840 -0.098 0.000 0.988 47 L CB 0.276 42.283 42.059 -0.087 0.000 1.292 47 L HN 0.086 nan 8.230 nan 0.000 0.519 48 R N 0.014 120.466 120.500 -0.080 0.000 2.335 48 R HA 0.176 4.515 4.340 -0.001 0.000 0.223 48 R C 0.763 177.015 176.300 -0.080 0.000 0.940 48 R CA 0.053 56.113 56.100 -0.068 0.000 1.086 48 R CB -0.255 30.016 30.300 -0.049 0.000 1.073 48 R HN 0.116 nan 8.270 nan 0.000 0.504 49 G N -0.190 108.559 108.800 -0.085 0.000 2.483 49 G HA2 0.351 4.310 3.960 -0.001 0.000 0.248 49 G HA3 0.351 4.310 3.960 -0.001 0.000 0.248 49 G C 0.691 175.492 174.900 -0.164 0.000 1.248 49 G CA -0.157 44.880 45.100 -0.105 0.000 0.838 49 G HN 0.263 nan 8.290 nan 0.000 0.566 50 A N 1.998 124.645 122.820 -0.287 0.000 1.872 50 A HA 0.018 4.338 4.320 -0.001 0.000 0.214 50 A C 1.559 179.002 177.584 -0.234 0.000 1.187 50 A CA 0.651 52.446 52.037 -0.403 0.000 0.614 50 A CB -0.320 18.109 19.000 -0.953 0.000 0.826 50 A HN 0.574 nan 8.150 nan 0.000 0.442 51 N N 0.931 119.545 118.700 -0.143 0.000 2.411 51 N HA 0.112 4.852 4.740 -0.001 0.000 0.259 51 N C 0.516 175.918 175.510 -0.180 0.000 1.103 51 N CA 0.689 53.666 53.050 -0.122 0.000 0.954 51 N CB 0.933 39.448 38.487 0.047 0.000 1.085 51 N HN 0.302 nan 8.380 nan 0.000 0.485 52 S N 2.965 118.504 115.700 -0.268 0.000 2.710 52 S HA 0.105 4.574 4.470 -0.001 0.000 0.224 52 S C 1.352 175.777 174.600 -0.292 0.000 0.948 52 S CA -0.268 57.792 58.200 -0.233 0.000 0.949 52 S CB 0.149 63.227 63.200 -0.203 0.000 0.778 52 S HN 0.566 nan 8.310 nan 0.000 0.498 53 R N 0.338 120.534 120.500 -0.506 0.000 2.210 53 R HA 0.232 4.571 4.340 -0.001 0.000 0.203 53 R C -0.749 175.283 176.300 -0.448 0.000 1.010 53 R CA 0.379 56.170 56.100 -0.515 0.000 1.008 53 R CB 0.113 29.977 30.300 -0.727 0.000 0.923 53 R HN 0.492 nan 8.270 nan 0.000 0.469 54 F N 0.780 120.716 119.950 -0.023 0.000 2.415 54 F HA 0.352 4.878 4.527 -0.001 0.000 0.348 54 F C -0.075 175.704 175.800 -0.035 0.000 1.119 54 F CA -1.109 56.876 58.000 -0.026 0.000 1.069 54 F CB 1.212 40.181 39.000 -0.051 0.000 1.124 54 F HN -0.174 nan 8.300 nan 0.000 0.472 55 N N 0.681 119.472 118.700 0.152 0.000 2.328 55 N HA 0.803 5.542 4.740 -0.001 0.000 0.299 55 N C -0.700 174.848 175.510 0.064 0.000 1.179 55 N CA -0.724 52.370 53.050 0.073 0.000 0.793 55 N CB 2.269 40.782 38.487 0.043 0.000 1.366 55 N HN 0.801 nan 8.380 nan 0.000 0.493 56 G N -0.285 108.534 108.800 0.032 0.000 2.733 56 G HA2 0.444 4.404 3.960 -0.001 0.000 0.297 56 G HA3 0.444 4.404 3.960 -0.001 0.000 0.297 56 G C -1.447 173.475 174.900 0.036 0.000 1.422 56 G CA -0.297 44.819 45.100 0.027 0.000 0.942 56 G HN 0.386 nan 8.290 nan 0.000 0.510 57 E N 1.663 121.900 120.200 0.061 0.000 3.037 57 E HA 0.394 4.743 4.350 -0.001 0.000 0.220 57 E C -2.113 174.562 176.600 0.126 0.000 1.142 57 E CA -1.735 54.737 56.400 0.121 0.000 0.888 57 E CB 1.118 30.880 29.700 0.103 0.000 1.329 57 E HN 0.369 nan 8.360 nan 0.000 0.409 58 P HA 0.164 nan 4.420 nan 0.000 0.274 58 P C -0.003 177.371 177.300 0.123 0.000 1.237 58 P CA -0.222 62.932 63.100 0.091 0.000 0.793 58 P CB 1.259 32.997 31.700 0.063 0.000 0.977 59 D N -0.152 120.259 120.400 0.018 0.000 2.097 59 D HA -0.065 4.575 4.640 -0.001 0.000 0.197 59 D C 0.524 176.922 176.300 0.162 0.000 0.984 59 D CA 2.031 56.065 54.000 0.057 0.000 0.826 59 D CB -0.152 40.689 40.800 0.068 0.000 0.973 59 D HN 0.580 nan 8.370 nan 0.000 0.460 60 Y N -1.976 118.387 120.300 0.105 0.000 2.581 60 Y HA 0.571 5.121 4.550 -0.001 0.000 0.337 60 Y C -1.369 174.630 175.900 0.166 0.000 1.108 60 Y CA -1.341 56.834 58.100 0.125 0.000 1.033 60 Y CB 0.789 39.285 38.460 0.060 0.000 1.318 60 Y HN -0.333 nan 8.280 nan 0.000 0.459 61 I N 2.707 123.482 120.570 0.342 0.000 2.355 61 I HA 0.242 4.412 4.170 -0.001 0.000 0.288 61 I C -0.810 175.476 176.117 0.282 0.000 0.999 61 I CA -0.544 60.895 61.300 0.232 0.000 1.163 61 I CB 1.063 39.153 38.000 0.149 0.000 1.316 61 I HN 0.731 nan 8.210 nan 0.000 0.454 62 H N 6.652 125.863 119.070 0.235 0.000 2.761 62 H HA 0.426 4.982 4.556 -0.001 0.000 0.284 62 H C -0.674 174.732 175.328 0.130 0.000 1.105 62 H CA -0.349 55.834 56.048 0.225 0.000 1.352 62 H CB 0.619 30.541 29.762 0.267 0.000 1.423 62 H HN 0.473 nan 8.280 nan 0.000 0.464 63 L N 6.183 127.506 121.223 0.166 0.000 2.319 63 L HA 0.252 4.592 4.340 -0.001 0.000 0.280 63 L C -0.395 176.586 176.870 0.186 0.000 1.099 63 L CA -0.641 54.283 54.840 0.140 0.000 0.828 63 L CB 0.818 42.919 42.059 0.070 0.000 1.150 63 L HN 0.422 nan 8.230 nan 0.000 0.442 64 V N -0.159 119.850 119.914 0.159 0.000 2.769 64 V HA 0.770 4.890 4.120 -0.001 0.000 0.312 64 V C 0.385 176.526 176.094 0.079 0.000 1.061 64 V CA -0.281 62.101 62.300 0.138 0.000 0.931 64 V CB 1.498 33.394 31.823 0.121 0.000 1.010 64 V HN 0.752 nan 8.190 nan 0.000 0.433 65 G N 1.860 110.699 108.800 0.065 0.000 2.848 65 G HA2 0.492 4.452 3.960 -0.001 0.000 0.213 65 G HA3 0.492 4.452 3.960 -0.001 0.000 0.213 65 G C 0.385 175.304 174.900 0.031 0.000 1.101 65 G CA 0.658 45.784 45.100 0.043 0.000 0.778 65 G HN 1.304 nan 8.290 nan 0.000 0.536 66 S N -1.895 113.825 115.700 0.033 0.000 2.638 66 S HA 0.448 4.917 4.470 -0.001 0.000 0.274 66 S C 0.782 175.391 174.600 0.016 0.000 1.157 66 S CA 0.243 58.456 58.200 0.021 0.000 0.826 66 S CB 1.341 64.555 63.200 0.024 0.000 1.139 66 S HN -0.123 nan 8.310 nan 0.000 0.474 67 T N 1.117 115.675 114.554 0.006 0.000 2.759 67 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 67 T C 1.759 176.464 174.700 0.009 0.000 1.042 67 T CA 2.126 64.225 62.100 -0.001 0.000 1.140 67 T CB -0.477 68.390 68.868 -0.002 0.000 0.864 67 T HN 0.676 nan 8.240 nan 0.000 0.455 68 Q N 1.360 121.169 119.800 0.016 0.000 2.084 68 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 68 Q C 2.221 178.234 176.000 0.023 0.000 0.978 68 Q CA 1.611 57.426 55.803 0.020 0.000 0.844 68 Q CB -0.345 28.406 28.738 0.023 0.000 0.898 68 Q HN 0.583 nan 8.270 nan 0.000 0.426 69 Q N -1.020 118.800 119.800 0.033 0.000 2.167 69 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 69 Q C 2.044 178.054 176.000 0.018 0.000 0.970 69 Q CA 1.395 57.227 55.803 0.049 0.000 0.855 69 Q CB 0.104 28.889 28.738 0.078 0.000 0.911 69 Q HN 0.255 nan 8.270 nan 0.000 0.438 70 V N 0.839 120.760 119.914 0.010 0.000 2.270 70 V HA -0.276 3.843 4.120 -0.001 0.000 0.245 70 V C 2.284 178.372 176.094 -0.010 0.000 1.043 70 V CA 1.869 64.166 62.300 -0.006 0.000 1.014 70 V CB -1.012 30.814 31.823 0.004 0.000 0.645 70 V HN 0.403 nan 8.190 nan 0.000 0.447 71 A N 0.005 122.828 122.820 0.005 0.000 1.908 71 A HA -0.278 4.041 4.320 -0.001 0.000 0.218 71 A C 1.971 179.556 177.584 0.002 0.000 1.181 71 A CA 2.176 54.222 52.037 0.014 0.000 0.627 71 A CB -0.657 18.352 19.000 0.015 0.000 0.818 71 A HN 0.578 nan 8.150 nan 0.000 0.445 72 D N -0.057 120.340 120.400 -0.006 0.000 2.144 72 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 72 D C 2.188 178.464 176.300 -0.041 0.000 0.978 72 D CA 1.419 55.416 54.000 -0.005 0.000 0.833 72 D CB -0.411 40.401 40.800 0.020 0.000 0.961 72 D HN 0.449 nan 8.370 nan 0.000 0.470 73 A N 0.652 123.387 122.820 -0.141 0.000 1.930 73 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 73 A C 2.490 180.017 177.584 -0.096 0.000 1.175 73 A CA 0.830 52.670 52.037 -0.327 0.000 0.627 73 A CB -0.538 17.985 19.000 -0.796 0.000 0.815 73 A HN 0.130 nan 8.150 nan 0.000 0.443 74 V N -0.007 119.894 119.914 -0.022 0.000 2.427 74 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 74 V C 2.343 178.421 176.094 -0.026 0.000 1.051 74 V CA 2.175 64.502 62.300 0.045 0.000 1.048 74 V CB -0.737 31.158 31.823 0.120 0.000 0.666 74 V HN 0.622 nan 8.190 nan 0.000 0.456 75 E N -0.315 119.869 120.200 -0.027 0.000 2.150 75 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 75 E C 2.266 178.866 176.600 0.000 0.000 0.985 75 E CA 1.048 57.427 56.400 -0.036 0.000 0.814 75 E CB -0.036 29.654 29.700 -0.016 0.000 0.752 75 E HN 0.656 nan 8.360 nan 0.000 0.466 76 E N 0.196 120.417 120.200 0.035 0.000 2.110 76 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 76 E C 2.010 178.682 176.600 0.122 0.000 0.988 76 E CA 1.736 58.187 56.400 0.084 0.000 0.804 76 E CB 0.101 29.875 29.700 0.123 0.000 0.745 76 E HN 0.302 nan 8.360 nan 0.000 0.458 77 T N -1.897 112.736 114.554 0.133 0.000 2.951 77 T HA -0.051 4.298 4.350 -0.001 0.000 0.268 77 T C 1.934 176.745 174.700 0.186 0.000 1.073 77 T CA 0.916 63.116 62.100 0.167 0.000 1.134 77 T CB -0.196 68.786 68.868 0.189 0.000 0.884 77 T HN -0.016 nan 8.240 nan 0.000 0.479 78 V N 1.355 121.315 119.914 0.076 0.000 2.323 78 V HA -0.051 4.068 4.120 -0.001 0.000 0.244 78 V C 3.024 179.141 176.094 0.038 0.000 1.041 78 V CA 1.653 63.958 62.300 0.009 0.000 1.025 78 V CB -0.675 31.049 31.823 -0.165 0.000 0.656 78 V HN 0.421 nan 8.190 nan 0.000 0.451 79 R N 0.486 121.007 120.500 0.034 0.000 2.073 79 R HA -0.170 4.170 4.340 -0.001 0.000 0.234 79 R C 2.399 178.730 176.300 0.053 0.000 1.134 79 R CA 2.172 58.294 56.100 0.037 0.000 0.952 79 R CB -0.480 29.842 30.300 0.036 0.000 0.850 79 R HN 0.712 nan 8.270 nan 0.000 0.433 80 T N -3.496 111.104 114.554 0.077 0.000 3.023 80 T HA 0.102 4.451 4.350 -0.001 0.000 0.266 80 T C 1.398 176.139 174.700 0.069 0.000 1.093 80 T CA 0.822 62.972 62.100 0.083 0.000 1.129 80 T CB 0.163 69.106 68.868 0.125 0.000 0.899 80 T HN 0.447 nan 8.240 nan 0.000 0.491 81 G N 1.573 110.418 108.800 0.075 0.000 2.148 81 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.254 81 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.254 81 G C -0.031 174.892 174.900 0.039 0.000 0.981 81 G CA 0.127 45.264 45.100 0.063 0.000 0.670 81 G HN 0.650 nan 8.290 nan 0.000 0.528 82 K N 0.258 120.681 120.400 0.040 0.000 2.368 82 K HA 0.349 4.668 4.320 -0.001 0.000 0.282 82 K C 0.844 177.394 176.600 -0.084 0.000 1.035 82 K CA -0.654 55.625 56.287 -0.014 0.000 0.973 82 K CB 0.687 33.176 32.500 -0.017 0.000 0.957 82 K HN 0.291 nan 8.250 nan 0.000 0.474 83 R N 2.195 122.626 120.500 -0.115 0.000 2.522 83 R HA 0.064 4.403 4.340 -0.001 0.000 0.284 83 R C -0.812 175.358 176.300 -0.218 0.000 1.032 83 R CA 0.055 56.037 56.100 -0.197 0.000 1.049 83 R CB 0.430 30.641 30.300 -0.147 0.000 0.956 83 R HN 0.390 nan 8.270 nan 0.000 0.422 84 V N 3.393 123.130 119.914 -0.297 0.000 2.815 84 V HA 0.892 5.012 4.120 -0.001 0.000 0.314 84 V C -1.100 174.928 176.094 -0.111 0.000 1.064 84 V CA -0.042 62.155 62.300 -0.171 0.000 0.952 84 V CB 1.870 33.637 31.823 -0.094 0.000 1.020 84 V HN 1.031 nan 8.190 nan 0.000 0.439 85 A N 4.581 127.385 122.820 -0.025 0.000 2.488 85 A HA 0.794 5.114 4.320 -0.001 0.000 0.298 85 A C -1.241 176.378 177.584 0.058 0.000 1.044 85 A CA -0.478 51.571 52.037 0.021 0.000 0.693 85 A CB 1.768 20.761 19.000 -0.012 0.000 1.272 85 A HN 0.884 nan 8.150 nan 0.000 0.402 86 V N 1.456 121.420 119.914 0.084 0.000 2.743 86 V HA 0.751 4.871 4.120 -0.001 0.000 0.301 86 V C 0.454 176.580 176.094 0.055 0.000 1.057 86 V CA -0.623 61.722 62.300 0.075 0.000 1.006 86 V CB 1.539 33.407 31.823 0.076 0.000 1.024 86 V HN 0.957 nan 8.190 nan 0.000 0.473 87 R N 1.390 121.919 120.500 0.049 0.000 2.522 87 R HA 0.523 4.862 4.340 -0.001 0.000 0.283 87 R C -0.276 176.048 176.300 0.039 0.000 1.074 87 R CA -0.192 55.929 56.100 0.035 0.000 0.925 87 R CB 2.241 32.553 30.300 0.019 0.000 1.205 87 R HN 0.799 nan 8.270 nan 0.000 0.436 88 S N 1.486 117.210 115.700 0.040 0.000 2.942 88 S HA 0.188 4.657 4.470 -0.001 0.000 0.220 88 S C 1.142 175.762 174.600 0.033 0.000 0.945 88 S CA 0.603 58.827 58.200 0.040 0.000 0.851 88 S CB 0.572 63.803 63.200 0.053 0.000 0.820 88 S HN 0.780 nan 8.310 nan 0.000 0.624 89 G N -0.482 108.344 108.800 0.043 0.000 2.939 89 G HA2 0.422 4.382 3.960 -0.001 0.000 0.216 89 G HA3 0.422 4.382 3.960 -0.001 0.000 0.216 89 G C 0.893 175.848 174.900 0.091 0.000 1.125 89 G CA 0.437 45.581 45.100 0.074 0.000 0.766 89 G HN 0.949 nan 8.290 nan 0.000 0.541 90 G N 0.117 108.935 108.800 0.030 0.000 2.153 90 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.252 90 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.252 90 G C 0.513 175.339 174.900 -0.122 0.000 0.994 90 G CA 0.386 45.461 45.100 -0.042 0.000 0.698 90 G HN 0.573 nan 8.290 nan 0.000 0.521 91 H N -0.473 118.518 119.070 -0.131 0.000 2.704 91 H HA 0.252 4.807 4.556 -0.001 0.000 0.315 91 H C 1.118 176.227 175.328 -0.365 0.000 1.117 91 H CA 0.256 56.164 56.048 -0.233 0.000 1.129 91 H CB -0.139 29.497 29.762 -0.210 0.000 1.439 91 H HN 0.423 nan 8.280 nan 0.000 0.528 92 C N 1.004 120.173 119.300 -0.219 0.000 2.585 92 C HA 0.043 4.503 4.460 -0.001 0.000 0.406 92 C C 1.411 176.236 174.990 -0.275 0.000 1.312 92 C CA -0.424 58.426 59.018 -0.279 0.000 1.924 92 C CB -1.360 26.215 27.740 -0.276 0.000 2.578 92 C HN 0.447 nan 8.230 nan 0.000 0.580 93 F N 2.885 122.763 119.950 -0.120 0.000 2.804 93 F HA 0.270 4.796 4.527 -0.001 0.000 0.303 93 F C 1.431 177.132 175.800 -0.165 0.000 1.154 93 F CA 0.670 58.650 58.000 -0.033 0.000 1.401 93 F CB -0.355 38.664 39.000 0.032 0.000 1.106 93 F HN 0.633 nan 8.300 nan 0.000 0.568 94 E N -0.422 119.453 120.200 -0.541 0.000 2.431 94 E HA 0.129 4.479 4.350 -0.001 0.000 0.268 94 E C -0.090 175.474 176.600 -1.728 0.000 0.953 94 E CA -0.244 55.492 56.400 -1.108 0.000 0.810 94 E CB 0.959 29.781 29.700 -1.464 0.000 1.369 94 E HN -0.002 nan 8.360 nan 0.000 0.440 95 D N 0.293 119.826 120.400 -1.444 0.000 2.413 95 D HA 0.005 4.645 4.640 -0.001 0.000 0.237 95 D C 0.884 176.987 176.300 -0.327 0.000 1.171 95 D CA 0.009 53.434 54.000 -0.959 0.000 0.839 95 D CB -0.357 40.178 40.800 -0.442 0.000 0.950 95 D HN 0.083 nan 8.370 nan 0.000 0.499 96 F N 0.530 120.201 119.950 -0.464 0.000 2.171 96 F HA -0.112 4.415 4.527 -0.001 0.000 0.300 96 F C 2.312 177.981 175.800 -0.219 0.000 1.090 96 F CA 0.373 58.160 58.000 -0.354 0.000 1.293 96 F CB -0.741 37.925 39.000 -0.556 0.000 1.013 96 F HN 0.016 nan 8.300 nan 0.000 0.486 97 V N -1.408 118.486 119.914 -0.034 0.000 2.581 97 V HA -0.001 4.118 4.120 -0.001 0.000 0.240 97 V C 0.225 176.292 176.094 -0.046 0.000 1.054 97 V CA 0.787 63.067 62.300 -0.033 0.000 1.076 97 V CB -0.169 31.634 31.823 -0.035 0.000 0.748 97 V HN 0.005 nan 8.190 nan 0.000 0.474 98 D N 3.322 123.681 120.400 -0.068 0.000 2.524 98 D HA 0.275 4.914 4.640 -0.001 0.000 0.222 98 D C -0.473 175.833 176.300 0.010 0.000 1.142 98 D CA 0.188 54.182 54.000 -0.010 0.000 0.973 98 D CB 0.001 40.833 40.800 0.055 0.000 1.025 98 D HN 0.644 nan 8.370 nan 0.000 0.519 99 N N 0.241 118.942 118.700 0.001 0.000 2.329 99 N HA 0.266 5.006 4.740 -0.001 0.000 0.282 99 N C -2.631 172.890 175.510 0.018 0.000 1.198 99 N CA -1.499 51.563 53.050 0.020 0.000 0.790 99 N CB 2.603 41.093 38.487 0.005 0.000 1.579 99 N HN -0.288 nan 8.380 nan 0.000 0.475 100 P HA -0.074 nan 4.420 nan 0.000 0.219 100 P C 0.422 177.730 177.300 0.012 0.000 1.146 100 P CA 1.176 64.291 63.100 0.026 0.000 0.808 100 P CB 0.227 31.946 31.700 0.031 0.000 0.779 101 D N -0.984 119.419 120.400 0.005 0.000 2.183 101 D HA -0.037 4.602 4.640 -0.001 0.000 0.203 101 D C 0.571 176.851 176.300 -0.032 0.000 0.969 101 D CA 0.585 54.581 54.000 -0.007 0.000 0.842 101 D CB -0.369 40.431 40.800 -0.001 0.000 0.957 101 D HN 0.029 nan 8.370 nan 0.000 0.484 102 V N 2.343 122.231 119.914 -0.043 0.000 2.521 102 V HA -0.015 4.104 4.120 -0.001 0.000 0.286 102 V C 1.282 177.341 176.094 -0.059 0.000 1.034 102 V CA 0.411 62.669 62.300 -0.070 0.000 1.045 102 V CB 1.343 33.126 31.823 -0.067 0.000 0.974 102 V HN -0.009 nan 8.190 nan 0.000 0.480 103 K N 3.474 123.821 120.400 -0.089 0.000 2.391 103 K HA 0.301 4.620 4.320 -0.001 0.000 0.197 103 K C -0.259 176.221 176.600 -0.199 0.000 1.087 103 K CA 0.378 56.605 56.287 -0.099 0.000 1.012 103 K CB 1.197 33.648 32.500 -0.081 0.000 0.925 103 K HN 0.447 nan 8.250 nan 0.000 0.547 104 V N 3.332 123.116 119.914 -0.216 0.000 2.577 104 V HA 0.364 4.484 4.120 -0.001 0.000 0.303 104 V C -0.719 175.300 176.094 -0.126 0.000 1.042 104 V CA -0.878 61.239 62.300 -0.306 0.000 0.872 104 V CB 2.422 34.011 31.823 -0.390 0.000 0.998 104 V HN -0.026 nan 8.190 nan 0.000 0.423 105 I N 5.423 125.955 120.570 -0.064 0.000 2.359 105 I HA 0.471 4.640 4.170 -0.001 0.000 0.294 105 I C -0.094 176.070 176.117 0.078 0.000 0.987 105 I CA -0.398 60.907 61.300 0.009 0.000 1.225 105 I CB 1.770 39.778 38.000 0.012 0.000 1.366 105 I HN 0.464 nan 8.210 nan 0.000 0.466 106 I N 5.223 125.845 120.570 0.087 0.000 2.306 106 I HA 0.165 4.334 4.170 -0.001 0.000 0.288 106 I C 0.202 176.378 176.117 0.098 0.000 1.036 106 I CA -0.219 61.154 61.300 0.123 0.000 1.221 106 I CB 0.816 38.878 38.000 0.104 0.000 1.385 106 I HN 0.469 nan 8.210 nan 0.000 0.472 107 D N 7.468 127.934 120.400 0.110 0.000 2.249 107 D HA 0.226 4.866 4.640 -0.001 0.000 0.246 107 D C 0.447 176.790 176.300 0.072 0.000 1.114 107 D CA -0.344 53.702 54.000 0.076 0.000 0.854 107 D CB 1.417 42.257 40.800 0.067 0.000 1.132 107 D HN 0.382 nan 8.370 nan 0.000 0.461 108 M N 2.284 121.916 119.600 0.052 0.000 2.453 108 M HA 0.029 4.508 4.480 -0.001 0.000 0.239 108 M C 1.718 178.038 176.300 0.034 0.000 1.151 108 M CA -0.100 55.226 55.300 0.043 0.000 0.989 108 M CB -0.435 32.187 32.600 0.037 0.000 1.548 108 M HN 0.162 nan 8.290 nan 0.000 0.479 109 S N 1.656 117.376 115.700 0.033 0.000 2.407 109 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 109 S C 1.899 176.512 174.600 0.022 0.000 1.036 109 S CA 1.293 59.508 58.200 0.024 0.000 1.013 109 S CB -0.287 62.927 63.200 0.022 0.000 0.820 109 S HN 0.520 nan 8.310 nan 0.000 0.476 110 L N 0.259 121.499 121.223 0.029 0.000 2.313 110 L HA 0.130 4.470 4.340 -0.001 0.000 0.214 110 L C 0.428 177.311 176.870 0.021 0.000 1.119 110 L CA 0.415 55.271 54.840 0.026 0.000 0.809 110 L CB -0.297 41.781 42.059 0.033 0.000 0.933 110 L HN 0.175 nan 8.230 nan 0.000 0.449 111 L N 1.529 122.763 121.223 0.019 0.000 2.387 111 L HA 0.098 4.437 4.340 -0.001 0.000 0.267 111 L C 0.255 177.128 176.870 0.005 0.000 1.197 111 L CA -0.029 54.817 54.840 0.009 0.000 1.070 111 L CB -0.206 41.854 42.059 0.002 0.000 1.349 111 L HN 0.129 nan 8.230 nan 0.000 0.422 112 T N -2.765 111.793 114.554 0.008 0.000 3.532 112 T HA 0.282 4.632 4.350 -0.001 0.000 0.241 112 T C -0.165 174.544 174.700 0.015 0.000 1.238 112 T CA -0.721 61.383 62.100 0.008 0.000 1.405 112 T CB 0.289 69.162 68.868 0.009 0.000 0.971 112 T HN 0.198 nan 8.240 nan 0.000 0.640 113 E N 1.906 122.111 120.200 0.009 0.000 2.197 113 E HA 0.582 4.931 4.350 -0.001 0.000 0.281 113 E C -0.742 175.878 176.600 0.034 0.000 0.995 113 E CA -0.856 55.559 56.400 0.024 0.000 0.808 113 E CB 0.623 30.327 29.700 0.008 0.000 1.093 113 E HN 0.610 nan 8.360 nan 0.000 0.394 114 I N 3.804 124.426 120.570 0.087 0.000 2.714 114 I HA 0.583 4.753 4.170 -0.001 0.000 0.276 114 I C -0.535 175.733 176.117 0.252 0.000 1.196 114 I CA -0.591 60.789 61.300 0.135 0.000 1.068 114 I CB 1.132 39.214 38.000 0.137 0.000 1.291 114 I HN 0.462 nan 8.210 nan 0.000 0.530 115 A N 3.198 126.142 122.820 0.207 0.000 2.479 115 A HA 0.708 5.028 4.320 -0.001 0.000 0.296 115 A C -1.564 176.090 177.584 0.117 0.000 1.121 115 A CA -0.580 51.624 52.037 0.278 0.000 0.743 115 A CB 1.357 20.491 19.000 0.224 0.000 1.323 115 A HN 0.473 nan 8.150 nan 0.000 0.415 116 Y N 1.350 121.593 120.300 -0.094 0.000 2.377 116 Y HA 0.376 4.925 4.550 -0.001 0.000 0.330 116 Y C -0.258 175.546 175.900 -0.160 0.000 1.108 116 Y CA -0.300 57.550 58.100 -0.416 0.000 1.308 116 Y CB 0.759 38.894 38.460 -0.542 0.000 1.216 116 Y HN 0.599 nan 8.280 nan 0.000 0.518 117 D N 8.704 128.663 120.400 -0.736 0.000 2.454 117 D HA 0.246 4.885 4.640 -0.001 0.000 0.225 117 D C -2.186 173.576 176.300 -0.896 0.000 1.081 117 D CA -2.040 51.645 54.000 -0.525 0.000 0.864 117 D CB 1.976 42.800 40.800 0.039 0.000 1.040 117 D HN 0.391 nan 8.370 nan 0.000 0.517 118 P HA -0.051 nan 4.420 nan 0.000 0.221 118 P C 1.330 178.450 177.300 -0.299 0.000 1.150 118 P CA 0.580 63.346 63.100 -0.558 0.000 0.800 118 P CB 0.457 31.997 31.700 -0.267 0.000 0.787 119 S N -0.672 114.877 115.700 -0.251 0.000 2.356 119 S HA -0.098 4.371 4.470 -0.001 0.000 0.223 119 S C 1.738 176.194 174.600 -0.240 0.000 1.032 119 S CA 1.292 59.375 58.200 -0.195 0.000 1.005 119 S CB -0.690 62.414 63.200 -0.160 0.000 0.867 119 S HN 0.098 nan 8.310 nan 0.000 0.449 120 M N 0.787 120.191 119.600 -0.326 0.000 2.514 120 M HA 0.175 4.654 4.480 -0.001 0.000 0.258 120 M C 0.701 176.794 176.300 -0.346 0.000 1.119 120 M CA 0.339 55.410 55.300 -0.381 0.000 1.111 120 M CB -1.543 30.665 32.600 -0.653 0.000 1.390 120 M HN 0.433 nan 8.290 nan 0.000 0.475 121 N N 1.150 119.669 118.700 -0.303 0.000 2.740 121 N HA -0.143 4.597 4.740 -0.001 0.000 0.248 121 N C -0.752 174.651 175.510 -0.179 0.000 1.062 121 N CA 0.326 53.258 53.050 -0.197 0.000 0.704 121 N CB -0.292 38.107 38.487 -0.146 0.000 0.968 121 N HN 0.434 nan 8.380 nan 0.000 0.547 122 A N 0.126 122.838 122.820 -0.180 0.000 2.593 122 A HA 0.696 5.015 4.320 -0.001 0.000 0.290 122 A C -1.077 176.503 177.584 -0.006 0.000 1.126 122 A CA -0.561 51.457 52.037 -0.032 0.000 0.695 122 A CB 0.677 19.720 19.000 0.072 0.000 1.290 122 A HN 0.160 nan 8.150 nan 0.000 0.414 123 F N 0.769 120.805 119.950 0.142 0.000 2.413 123 F HA 0.381 4.908 4.527 -0.001 0.000 0.359 123 F C 0.466 176.281 175.800 0.025 0.000 1.122 123 F CA 0.100 58.116 58.000 0.028 0.000 1.160 123 F CB 1.149 40.093 39.000 -0.094 0.000 1.146 123 F HN 0.459 nan 8.300 nan 0.000 0.514 124 L N 6.167 127.436 121.223 0.077 0.000 2.385 124 L HA 0.385 4.724 4.340 -0.001 0.000 0.281 124 L C -0.723 176.074 176.870 -0.122 0.000 1.106 124 L CA 0.087 54.779 54.840 -0.247 0.000 0.856 124 L CB -0.110 41.825 42.059 -0.206 0.000 1.186 124 L HN 0.505 nan 8.230 nan 0.000 0.453 125 I N 5.157 125.640 120.570 -0.146 0.000 2.410 125 I HA 0.290 4.459 4.170 -0.001 0.000 0.286 125 I C -0.186 175.910 176.117 -0.036 0.000 1.009 125 I CA -0.545 60.726 61.300 -0.048 0.000 1.111 125 I CB 1.674 39.666 38.000 -0.014 0.000 1.262 125 I HN 0.570 nan 8.210 nan 0.000 0.443 126 E N 7.725 127.899 120.200 -0.043 0.000 2.343 126 E HA 0.176 4.525 4.350 -0.001 0.000 0.269 126 E C -1.502 175.125 176.600 0.045 0.000 1.047 126 E CA -1.654 54.727 56.400 -0.031 0.000 0.874 126 E CB 1.141 30.809 29.700 -0.052 0.000 1.033 126 E HN 0.349 nan 8.360 nan 0.000 0.409 127 P HA -0.187 nan 4.420 nan 0.000 0.216 127 P C 1.179 178.515 177.300 0.059 0.000 1.153 127 P CA 1.294 64.472 63.100 0.130 0.000 0.858 127 P CB 0.059 31.817 31.700 0.095 0.000 0.789 128 G N -0.436 108.382 108.800 0.030 0.000 2.625 128 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.214 128 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.214 128 G C 0.849 175.749 174.900 0.001 0.000 1.132 128 G CA -0.058 45.053 45.100 0.018 0.000 0.782 128 G HN 0.280 nan 8.290 nan 0.000 0.538 129 N N 1.064 119.757 118.700 -0.011 0.000 2.483 129 N HA 0.082 4.821 4.740 -0.001 0.000 0.264 129 N C -0.082 175.385 175.510 -0.071 0.000 1.197 129 N CA 0.432 53.458 53.050 -0.039 0.000 0.927 129 N CB 0.790 39.247 38.487 -0.050 0.000 1.065 129 N HN -0.115 nan 8.380 nan 0.000 0.461 130 T N 2.819 117.328 114.554 -0.075 0.000 2.901 130 T HA 0.110 4.459 4.350 -0.001 0.000 0.301 130 T C 2.056 176.648 174.700 -0.180 0.000 1.012 130 T CA -0.341 61.695 62.100 -0.106 0.000 1.135 130 T CB 0.643 69.470 68.868 -0.069 0.000 0.936 130 T HN 0.331 nan 8.240 nan 0.000 0.539 131 L N 2.732 123.802 121.223 -0.256 0.000 2.043 131 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 131 L C 2.815 179.445 176.870 -0.399 0.000 1.075 131 L CA 1.424 56.007 54.840 -0.430 0.000 0.752 131 L CB -0.486 41.317 42.059 -0.428 0.000 0.891 131 L HN 0.687 nan 8.230 nan 0.000 0.432 132 S N -0.406 115.203 115.700 -0.150 0.000 2.383 132 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 132 S C 1.754 176.331 174.600 -0.040 0.000 1.030 132 S CA 1.711 59.895 58.200 -0.027 0.000 1.002 132 S CB -0.124 63.057 63.200 -0.032 0.000 0.829 132 S HN 0.485 nan 8.310 nan 0.000 0.467 133 E N -0.002 120.152 120.200 -0.077 0.000 2.106 133 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 133 E C 2.129 178.700 176.600 -0.049 0.000 0.984 133 E CA 1.267 57.641 56.400 -0.044 0.000 0.806 133 E CB -0.135 29.541 29.700 -0.040 0.000 0.750 133 E HN 0.407 nan 8.360 nan 0.000 0.458 134 V N 0.743 120.562 119.914 -0.158 0.000 2.270 134 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 134 V C 1.943 177.983 176.094 -0.090 0.000 1.043 134 V CA 1.719 63.909 62.300 -0.183 0.000 1.014 134 V CB -0.738 30.872 31.823 -0.356 0.000 0.645 134 V HN 0.220 nan 8.190 nan 0.000 0.447 135 Y N 0.641 120.953 120.300 0.019 0.000 2.207 135 Y HA -0.204 4.345 4.550 -0.001 0.000 0.287 135 Y C 2.568 178.547 175.900 0.132 0.000 1.156 135 Y CA 1.585 59.737 58.100 0.085 0.000 1.182 135 Y CB -0.738 37.741 38.460 0.032 0.000 0.979 135 Y HN 0.274 nan 8.280 nan 0.000 0.521 136 E N 0.311 120.634 120.200 0.205 0.000 2.077 136 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 136 E C 2.212 178.924 176.600 0.188 0.000 0.989 136 E CA 1.222 57.723 56.400 0.169 0.000 0.800 136 E CB -0.048 29.701 29.700 0.081 0.000 0.746 136 E HN 0.064 nan 8.360 nan 0.000 0.452 137 K N -0.257 120.236 120.400 0.154 0.000 2.076 137 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 137 K C 1.967 178.721 176.600 0.256 0.000 1.051 137 K CA 0.445 56.831 56.287 0.164 0.000 0.949 137 K CB -0.162 32.435 32.500 0.162 0.000 0.726 137 K HN 0.150 nan 8.250 nan 0.000 0.443 138 L N 0.489 121.872 121.223 0.265 0.000 2.083 138 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 138 L C 2.289 179.338 176.870 0.299 0.000 1.083 138 L CA 1.487 56.490 54.840 0.271 0.000 0.752 138 L CB -0.765 41.325 42.059 0.053 0.000 0.899 138 L HN 0.210 nan 8.230 nan 0.000 0.433 139 Y N -0.726 119.679 120.300 0.176 0.000 2.184 139 Y HA -0.154 4.395 4.550 -0.001 0.000 0.290 139 Y C 2.270 178.227 175.900 0.095 0.000 1.129 139 Y CA 1.423 59.624 58.100 0.168 0.000 1.144 139 Y CB -0.201 38.428 38.460 0.282 0.000 0.995 139 Y HN 0.046 nan 8.280 nan 0.000 0.513 140 L N -0.781 120.456 121.223 0.023 0.000 2.056 140 L HA -0.128 4.212 4.340 -0.001 0.000 0.207 140 L C 2.640 179.364 176.870 -0.244 0.000 1.078 140 L CA 1.450 56.206 54.840 -0.141 0.000 0.749 140 L CB -1.097 40.934 42.059 -0.047 0.000 0.901 140 L HN 0.373 nan 8.230 nan 0.000 0.433 141 G N -1.498 107.134 108.800 -0.280 0.000 2.394 141 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 141 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 141 G C 1.091 175.464 174.900 -0.878 0.000 1.165 141 G CA 0.256 44.865 45.100 -0.817 0.000 0.784 141 G HN 0.411 nan 8.290 nan 0.000 0.535 142 W N -1.158 120.137 121.300 -0.008 0.000 2.079 142 W HA 0.255 4.915 4.660 -0.001 0.000 0.285 142 W C 0.649 177.134 176.519 -0.057 0.000 0.891 142 W CA -0.487 56.859 57.345 0.003 0.000 1.308 142 W CB -0.023 29.515 29.460 0.132 0.000 1.047 142 W HN 0.256 nan 8.180 nan 0.000 0.522 143 N N 1.919 120.651 118.700 0.054 0.000 2.740 143 N HA -0.185 4.554 4.740 -0.001 0.000 0.248 143 N C -0.717 174.827 175.510 0.056 0.000 1.062 143 N CA 1.354 54.396 53.050 -0.013 0.000 0.704 143 N CB -1.278 37.167 38.487 -0.069 0.000 0.968 143 N HN 0.054 nan 8.380 nan 0.000 0.547 144 V N -4.426 115.527 119.914 0.064 0.000 3.155 144 V HA 0.990 5.109 4.120 -0.001 0.000 0.313 144 V C 0.527 176.565 176.094 -0.093 0.000 1.162 144 V CA 0.039 62.283 62.300 -0.093 0.000 1.048 144 V CB 2.078 33.761 31.823 -0.234 0.000 1.092 144 V HN 0.219 nan 8.190 nan 0.000 0.447 145 T N 1.036 115.448 114.554 -0.237 0.000 2.769 145 T HA 0.586 4.936 4.350 -0.001 0.000 0.306 145 T C -1.846 172.698 174.700 -0.260 0.000 1.400 145 T CA -0.372 61.646 62.100 -0.137 0.000 1.007 145 T CB 1.592 70.385 68.868 -0.124 0.000 1.392 145 T HN 1.482 nan 8.240 nan 0.000 0.500 146 I N 1.361 121.894 120.570 -0.062 0.000 2.474 146 I HA 0.657 4.826 4.170 -0.001 0.000 0.294 146 I C -2.734 173.435 176.117 0.088 0.000 1.005 146 I CA -3.016 58.223 61.300 -0.101 0.000 1.113 146 I CB 1.565 39.538 38.000 -0.045 0.000 1.289 146 I HN 0.368 nan 8.210 nan 0.000 0.436 147 P HA 0.249 nan 4.420 nan 0.000 0.237 147 P C 0.134 177.588 177.300 0.256 0.000 1.788 147 P CA 0.412 63.620 63.100 0.180 0.000 1.061 147 P CB -0.069 31.805 31.700 0.289 0.000 1.967 148 G N 0.949 109.932 108.800 0.305 0.000 3.107 148 G HA2 0.594 4.553 3.960 -0.001 0.000 0.232 148 G HA3 0.594 4.553 3.960 -0.001 0.000 0.232 148 G C -0.069 174.979 174.900 0.247 0.000 1.339 148 G CA -0.741 44.598 45.100 0.398 0.000 1.033 148 G HN 0.342 nan 8.290 nan 0.000 0.567 149 G N -1.615 107.297 108.800 0.186 0.000 2.630 149 G HA2 0.332 4.292 3.960 -0.001 0.000 0.236 149 G HA3 0.332 4.292 3.960 -0.001 0.000 0.236 149 G C 0.974 175.862 174.900 -0.020 0.000 1.248 149 G CA 0.228 45.341 45.100 0.021 0.000 0.844 149 G HN 0.536 nan 8.290 nan 0.000 0.588 150 V N 0.629 120.501 119.914 -0.069 0.000 2.407 150 V HA -0.089 4.031 4.120 -0.001 0.000 0.245 150 V C 1.682 177.755 176.094 -0.035 0.000 1.041 150 V CA 0.599 62.849 62.300 -0.084 0.000 1.040 150 V CB -0.764 31.028 31.823 -0.052 0.000 0.671 150 V HN 0.702 nan 8.190 nan 0.000 0.455 151 C N 2.090 121.381 119.300 -0.016 0.000 2.634 151 C HA 0.359 4.819 4.460 -0.001 0.000 0.418 151 C C 2.159 177.084 174.990 -0.107 0.000 1.373 151 C CA 0.122 59.108 59.018 -0.053 0.000 1.756 151 C CB -0.159 27.524 27.740 -0.095 0.000 2.589 151 C HN 0.613 nan 8.230 nan 0.000 0.602 152 G N 2.606 111.356 108.800 -0.083 0.000 2.434 152 G HA2 0.023 3.983 3.960 -0.001 0.000 0.214 152 G HA3 0.023 3.983 3.960 -0.001 0.000 0.214 152 G C 1.601 176.423 174.900 -0.130 0.000 1.202 152 G CA 0.765 45.819 45.100 -0.078 0.000 0.788 152 G HN 0.951 nan 8.290 nan 0.000 0.539 153 G N -0.134 108.591 108.800 -0.125 0.000 2.990 153 G HA2 0.264 4.223 3.960 -0.001 0.000 0.206 153 G HA3 0.264 4.223 3.960 -0.001 0.000 0.206 153 G C 0.251 175.028 174.900 -0.205 0.000 1.169 153 G CA -0.156 44.893 45.100 -0.085 0.000 0.819 153 G HN 0.298 nan 8.290 nan 0.000 0.517 154 V N 1.175 120.838 119.914 -0.419 0.000 2.508 154 V HA 0.437 4.557 4.120 -0.001 0.000 0.281 154 V C 1.265 177.233 176.094 -0.209 0.000 1.041 154 V CA -0.315 61.737 62.300 -0.415 0.000 1.016 154 V CB 0.866 32.426 31.823 -0.439 0.000 0.984 154 V HN 0.233 nan 8.190 nan 0.000 0.478 155 G N 3.549 112.299 108.800 -0.083 0.000 2.483 155 G HA2 0.336 4.295 3.960 -0.001 0.000 0.248 155 G HA3 0.336 4.295 3.960 -0.001 0.000 0.248 155 G C 0.980 175.856 174.900 -0.041 0.000 1.248 155 G CA -0.445 44.628 45.100 -0.045 0.000 0.838 155 G HN 0.538 nan 8.290 nan 0.000 0.566 156 V N 3.118 123.001 119.914 -0.052 0.000 2.407 156 V HA -0.137 3.983 4.120 -0.001 0.000 0.248 156 V C 3.017 179.128 176.094 0.029 0.000 1.055 156 V CA 2.520 64.784 62.300 -0.060 0.000 1.049 156 V CB -0.932 30.841 31.823 -0.084 0.000 0.662 156 V HN 0.887 nan 8.190 nan 0.000 0.455 157 G N 0.319 109.199 108.800 0.132 0.000 2.586 157 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.218 157 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.218 157 G C 1.583 176.616 174.900 0.222 0.000 1.216 157 G CA 1.102 46.347 45.100 0.242 0.000 0.786 157 G HN 0.596 nan 8.290 nan 0.000 0.583 158 G N -0.945 107.938 108.800 0.139 0.000 2.464 158 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.217 158 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.217 158 G C 1.515 176.474 174.900 0.098 0.000 1.138 158 G CA 1.192 46.362 45.100 0.117 0.000 0.793 158 G HN 0.602 nan 8.290 nan 0.000 0.539 159 H N 0.535 119.598 119.070 -0.011 0.000 2.299 159 H HA 0.114 4.670 4.556 -0.001 0.000 0.302 159 H C 2.455 177.767 175.328 -0.026 0.000 1.078 159 H CA 1.502 57.533 56.048 -0.029 0.000 1.323 159 H CB -0.070 29.653 29.762 -0.065 0.000 1.381 159 H HN 0.291 nan 8.280 nan 0.000 0.498 160 I N 0.026 120.537 120.570 -0.100 0.000 2.233 160 I HA -0.257 3.913 4.170 -0.001 0.000 0.243 160 I C 2.610 178.697 176.117 -0.051 0.000 1.093 160 I CA 1.138 62.316 61.300 -0.202 0.000 1.380 160 I CB -0.440 37.182 38.000 -0.629 0.000 1.067 160 I HN 0.553 nan 8.210 nan 0.000 0.413 161 C N 0.386 119.749 119.300 0.105 0.000 2.449 161 C HA 0.115 4.575 4.460 -0.001 0.000 0.283 161 C C 2.260 177.299 174.990 0.081 0.000 1.453 161 C CA 0.161 59.300 59.018 0.201 0.000 1.779 161 C CB -1.953 26.038 27.740 0.419 0.000 1.779 161 C HN 0.540 nan 8.230 nan 0.000 0.546 162 G N -0.642 108.174 108.800 0.026 0.000 3.189 162 G HA2 0.428 4.387 3.960 -0.001 0.000 0.225 162 G HA3 0.428 4.387 3.960 -0.001 0.000 0.225 162 G C 1.101 176.009 174.900 0.012 0.000 1.159 162 G CA 0.524 45.612 45.100 -0.020 0.000 0.763 162 G HN 1.603 nan 8.290 nan 0.000 0.549 163 G N -0.230 108.597 108.800 0.046 0.000 2.291 163 G HA2 0.126 4.085 3.960 -0.001 0.000 0.271 163 G HA3 0.126 4.085 3.960 -0.001 0.000 0.271 163 G C 0.680 175.711 174.900 0.220 0.000 1.099 163 G CA -0.022 45.170 45.100 0.155 0.000 0.919 163 G HN 1.017 nan 8.290 nan 0.000 0.496 164 G N -0.315 108.446 108.800 -0.065 0.000 2.414 164 G HA2 0.595 4.554 3.960 -0.001 0.000 0.236 164 G HA3 0.595 4.554 3.960 -0.001 0.000 0.236 164 G C -0.044 174.980 174.900 0.206 0.000 1.293 164 G CA 0.651 45.563 45.100 -0.313 0.000 0.869 164 G HN 1.878 nan 8.290 nan 0.000 0.556 165 Y N -0.049 120.336 120.300 0.141 0.000 2.615 165 Y HA 0.835 5.385 4.550 -0.001 0.000 0.341 165 Y C 0.199 176.248 175.900 0.248 0.000 1.089 165 Y CA -0.873 57.366 58.100 0.231 0.000 1.049 165 Y CB 1.261 39.869 38.460 0.246 0.000 1.296 165 Y HN 0.951 nan 8.280 nan 0.000 0.470 166 G N -0.018 108.783 108.800 0.002 0.000 2.772 166 G HA2 0.441 4.400 3.960 -0.001 0.000 0.284 166 G HA3 0.441 4.400 3.960 -0.001 0.000 0.284 166 G C -2.715 171.948 174.900 -0.395 0.000 1.217 166 G CA -1.019 43.910 45.100 -0.286 0.000 0.831 166 G HN 0.370 nan 8.290 nan 0.000 0.523 167 P HA 0.089 nan 4.420 nan 0.000 0.216 167 P C 1.721 178.853 177.300 -0.281 0.000 1.153 167 P CA 0.794 63.228 63.100 -1.110 0.000 0.844 167 P CB 0.148 31.352 31.700 -0.826 0.000 0.787 168 L N -1.163 120.014 121.223 -0.076 0.000 2.599 168 L HA 0.049 4.388 4.340 -0.001 0.000 0.230 168 L C 1.917 178.906 176.870 0.197 0.000 1.141 168 L CA 0.446 55.352 54.840 0.109 0.000 0.877 168 L CB -0.723 41.461 42.059 0.207 0.000 1.009 168 L HN -0.049 nan 8.230 nan 0.000 0.447 169 S N 0.044 115.857 115.700 0.188 0.000 2.402 169 S HA -0.119 4.350 4.470 -0.001 0.000 0.229 169 S C 2.036 176.723 174.600 0.145 0.000 1.021 169 S CA 1.042 59.390 58.200 0.247 0.000 0.974 169 S CB -0.128 63.296 63.200 0.373 0.000 0.800 169 S HN 0.427 nan 8.310 nan 0.000 0.484 170 R N 0.702 121.287 120.500 0.143 0.000 2.189 170 R HA 0.055 4.394 4.340 -0.001 0.000 0.223 170 R C 2.330 178.623 176.300 -0.010 0.000 1.092 170 R CA 0.828 56.982 56.100 0.089 0.000 0.989 170 R CB -0.030 30.393 30.300 0.205 0.000 0.876 170 R HN 0.416 nan 8.270 nan 0.000 0.457 171 Q N -1.458 118.276 119.800 -0.110 0.000 2.350 171 Q HA 0.065 4.404 4.340 -0.001 0.000 0.225 171 Q C 0.195 175.858 176.000 -0.561 0.000 0.878 171 Q CA 0.478 56.038 55.803 -0.405 0.000 0.935 171 Q CB 0.684 29.030 28.738 -0.653 0.000 1.099 171 Q HN 0.215 nan 8.270 nan 0.000 0.527 172 F N -1.358 118.663 119.950 0.118 0.000 2.880 172 F HA 0.377 4.904 4.527 -0.001 0.000 0.346 172 F C 0.913 176.873 175.800 0.266 0.000 1.054 172 F CA 0.508 58.637 58.000 0.214 0.000 1.151 172 F CB 1.161 40.281 39.000 0.200 0.000 1.066 172 F HN 0.097 nan 8.300 nan 0.000 0.566 173 G N 0.597 109.582 108.800 0.309 0.000 2.627 173 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.214 173 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.214 173 G C -0.258 174.822 174.900 0.299 0.000 1.331 173 G CA -0.412 44.819 45.100 0.218 0.000 0.891 173 G HN 0.326 nan 8.290 nan 0.000 0.539 174 S N -1.344 114.507 115.700 0.252 0.000 2.624 174 S HA 0.456 4.926 4.470 -0.001 0.000 0.263 174 S C 2.122 176.924 174.600 0.337 0.000 1.287 174 S CA 0.738 59.117 58.200 0.299 0.000 0.990 174 S CB 1.159 64.507 63.200 0.247 0.000 0.950 174 S HN 2.049 nan 8.310 nan 0.000 0.561 175 V N 2.070 122.166 119.914 0.304 0.000 2.626 175 V HA -0.052 4.067 4.120 -0.001 0.000 0.252 175 V C 2.033 178.289 176.094 0.271 0.000 1.067 175 V CA 1.896 64.379 62.300 0.306 0.000 1.081 175 V CB -1.581 30.361 31.823 0.197 0.000 0.686 175 V HN 0.840 nan 8.190 nan 0.000 0.468 176 V N -1.658 118.358 119.914 0.171 0.000 2.970 176 V HA -0.094 4.026 4.120 -0.001 0.000 0.260 176 V C 2.028 178.189 176.094 0.112 0.000 1.100 176 V CA 1.963 64.323 62.300 0.100 0.000 1.122 176 V CB -1.113 30.709 31.823 -0.002 0.000 0.721 176 V HN 0.457 nan 8.190 nan 0.000 0.483 177 D N -0.323 120.127 120.400 0.083 0.000 2.348 177 D HA -0.044 4.595 4.640 -0.001 0.000 0.216 177 D C 1.347 177.518 176.300 -0.215 0.000 0.970 177 D CA 1.319 55.276 54.000 -0.073 0.000 0.889 177 D CB -0.051 40.629 40.800 -0.201 0.000 0.912 177 D HN 0.701 nan 8.370 nan 0.000 0.524 178 Y N -0.430 119.997 120.300 0.213 0.000 2.481 178 Y HA 0.216 4.766 4.550 -0.001 0.000 0.247 178 Y C 0.513 176.592 175.900 0.297 0.000 1.151 178 Y CA -0.714 57.521 58.100 0.225 0.000 1.238 178 Y CB 0.425 38.979 38.460 0.156 0.000 1.179 178 Y HN -0.162 nan 8.280 nan 0.000 0.524 179 L N 0.744 122.222 121.223 0.426 0.000 2.485 179 L HA 0.000 4.340 4.340 -0.001 0.000 0.279 179 L C 0.842 178.125 176.870 0.688 0.000 1.124 179 L CA 0.215 55.349 54.840 0.489 0.000 0.888 179 L CB -0.156 42.115 42.059 0.354 0.000 1.217 179 L HN 0.333 nan 8.230 nan 0.000 0.464 180 Y N 5.261 125.835 120.300 0.456 0.000 2.230 180 Y HA 0.474 5.023 4.550 -0.001 0.000 0.294 180 Y C 0.827 176.874 175.900 0.246 0.000 1.120 180 Y CA 0.827 59.101 58.100 0.291 0.000 1.129 180 Y CB 0.322 38.900 38.460 0.196 0.000 1.040 180 Y HN 0.614 nan 8.280 nan 0.000 0.519 181 A N -0.369 122.730 122.820 0.465 0.000 2.532 181 A HA 0.699 5.019 4.320 -0.001 0.000 0.290 181 A C -1.932 175.983 177.584 0.551 0.000 1.143 181 A CA -0.314 51.937 52.037 0.357 0.000 0.728 181 A CB 1.546 20.645 19.000 0.165 0.000 1.317 181 A HN 0.170 nan 8.150 nan 0.000 0.414 182 V N -0.017 120.123 119.914 0.377 0.000 2.851 182 V HA 0.536 4.655 4.120 -0.001 0.000 0.307 182 V C -1.110 175.029 176.094 0.075 0.000 1.129 182 V CA -0.394 61.981 62.300 0.125 0.000 0.932 182 V CB 1.798 33.518 31.823 -0.171 0.000 1.024 182 V HN 1.011 nan 8.190 nan 0.000 0.426 183 E N 4.490 124.685 120.200 -0.009 0.000 2.134 183 E HA 0.670 5.020 4.350 -0.001 0.000 0.278 183 E C -1.529 174.947 176.600 -0.207 0.000 0.959 183 E CA -0.422 55.965 56.400 -0.022 0.000 0.783 183 E CB 1.736 31.476 29.700 0.066 0.000 1.095 183 E HN 0.592 nan 8.360 nan 0.000 0.399 184 V N 4.265 124.063 119.914 -0.193 0.000 2.656 184 V HA 0.313 4.432 4.120 -0.001 0.000 0.307 184 V C -0.324 175.691 176.094 -0.131 0.000 1.051 184 V CA -0.996 61.176 62.300 -0.213 0.000 0.893 184 V CB 1.925 33.600 31.823 -0.246 0.000 0.999 184 V HN 0.456 nan 8.190 nan 0.000 0.426 185 V N 5.224 125.073 119.914 -0.108 0.000 2.333 185 V HA 0.479 4.599 4.120 -0.001 0.000 0.274 185 V C 0.117 176.210 176.094 -0.003 0.000 1.028 185 V CA -0.307 61.970 62.300 -0.039 0.000 0.851 185 V CB 1.288 33.105 31.823 -0.009 0.000 1.000 185 V HN 0.760 nan 8.190 nan 0.000 0.456 186 V N 3.754 123.705 119.914 0.063 0.000 3.096 186 V HA 0.826 4.945 4.120 -0.001 0.000 0.319 186 V C -0.414 175.809 176.094 0.215 0.000 1.103 186 V CA -0.822 61.582 62.300 0.174 0.000 1.016 186 V CB 2.225 34.170 31.823 0.203 0.000 1.090 186 V HN 0.384 nan 8.190 nan 0.000 0.449 187 V N 3.456 123.534 119.914 0.274 0.000 2.443 187 V HA 0.420 4.539 4.120 -0.001 0.000 0.293 187 V C 0.055 176.223 176.094 0.123 0.000 1.021 187 V CA -0.721 61.669 62.300 0.150 0.000 0.848 187 V CB 1.112 32.968 31.823 0.055 0.000 0.998 187 V HN 1.116 nan 8.190 nan 0.000 0.424 188 N N 4.529 123.277 118.700 0.079 0.000 2.381 188 N HA 0.093 4.832 4.740 -0.001 0.000 0.254 188 N C 0.922 176.450 175.510 0.030 0.000 1.264 188 N CA -0.568 52.517 53.050 0.058 0.000 0.942 188 N CB 1.366 39.882 38.487 0.047 0.000 1.190 188 N HN 0.782 nan 8.380 nan 0.000 0.495 189 K N -0.425 119.988 120.400 0.022 0.000 2.442 189 K HA -0.149 4.171 4.320 -0.001 0.000 0.198 189 K C 0.742 177.343 176.600 0.003 0.000 1.044 189 K CA 1.329 57.622 56.287 0.011 0.000 0.948 189 K CB 0.018 32.523 32.500 0.008 0.000 0.762 189 K HN 0.438 nan 8.250 nan 0.000 0.472 190 Q N 0.042 119.843 119.800 0.002 0.000 2.392 190 Q HA 0.192 4.531 4.340 -0.001 0.000 0.203 190 Q C 0.682 176.675 176.000 -0.013 0.000 0.917 190 Q CA 0.800 56.602 55.803 -0.003 0.000 0.939 190 Q CB 1.035 29.774 28.738 0.001 0.000 1.063 190 Q HN 0.597 nan 8.270 nan 0.000 0.516 191 G N 0.339 109.125 108.800 -0.024 0.000 2.130 191 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.216 191 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.216 191 G C -0.270 174.596 174.900 -0.058 0.000 0.999 191 G CA -0.289 44.775 45.100 -0.060 0.000 0.686 191 G HN 0.179 nan 8.290 nan 0.000 0.515 192 K N 0.243 120.628 120.400 -0.025 0.000 2.138 192 K HA 0.744 5.063 4.320 -0.001 0.000 0.263 192 K C 0.613 177.217 176.600 0.006 0.000 0.965 192 K CA -0.021 56.261 56.287 -0.010 0.000 0.868 192 K CB 1.733 34.236 32.500 0.005 0.000 1.083 192 K HN 0.482 nan 8.250 nan 0.000 0.443 193 A N 2.676 125.502 122.820 0.010 0.000 2.340 193 A HA 0.408 4.727 4.320 -0.001 0.000 0.268 193 A C -0.383 177.223 177.584 0.036 0.000 1.100 193 A CA -0.129 51.927 52.037 0.032 0.000 0.803 193 A CB 0.362 19.378 19.000 0.026 0.000 1.043 193 A HN 0.801 nan 8.150 nan 0.000 0.488 194 R N 1.948 122.475 120.500 0.046 0.000 2.510 194 R HA 0.470 4.809 4.340 -0.001 0.000 0.287 194 R C -2.019 174.290 176.300 0.015 0.000 1.084 194 R CA -0.434 55.687 56.100 0.035 0.000 0.934 194 R CB 1.635 31.967 30.300 0.053 0.000 1.201 194 R HN 0.520 nan 8.270 nan 0.000 0.431 195 V N 6.582 126.495 119.914 -0.001 0.000 2.432 195 V HA 0.364 4.484 4.120 -0.001 0.000 0.271 195 V C 0.303 176.364 176.094 -0.055 0.000 1.046 195 V CA -0.098 62.188 62.300 -0.023 0.000 0.945 195 V CB 1.014 32.831 31.823 -0.008 0.000 0.992 195 V HN 0.612 nan 8.190 nan 0.000 0.471 196 I N 5.019 125.525 120.570 -0.107 0.000 2.465 196 I HA 0.441 4.611 4.170 -0.001 0.000 0.291 196 I C -0.601 175.425 176.117 -0.152 0.000 1.014 196 I CA -0.867 60.314 61.300 -0.198 0.000 1.093 196 I CB 2.329 40.094 38.000 -0.392 0.000 1.267 196 I HN 0.249 nan 8.210 nan 0.000 0.431 197 V N 5.517 125.362 119.914 -0.115 0.000 2.311 197 V HA 0.548 4.668 4.120 -0.001 0.000 0.275 197 V C 0.367 176.423 176.094 -0.064 0.000 1.022 197 V CA -0.485 61.784 62.300 -0.052 0.000 0.830 197 V CB 1.067 32.857 31.823 -0.055 0.000 1.012 197 V HN 0.804 nan 8.190 nan 0.000 0.452 198 A N 4.161 126.957 122.820 -0.040 0.000 2.292 198 A HA 0.850 5.170 4.320 -0.001 0.000 0.319 198 A C 0.383 177.965 177.584 -0.004 0.000 1.206 198 A CA -0.266 51.779 52.037 0.014 0.000 0.835 198 A CB 1.026 20.046 19.000 0.034 0.000 1.164 198 A HN 0.859 nan 8.150 nan 0.000 0.505 199 T N -0.931 113.540 114.554 -0.138 0.000 2.940 199 T HA 0.456 4.806 4.350 -0.001 0.000 0.288 199 T C 0.965 175.154 174.700 -0.850 0.000 1.045 199 T CA -0.603 61.215 62.100 -0.470 0.000 1.018 199 T CB 1.345 69.894 68.868 -0.532 0.000 1.151 199 T HN 0.640 nan 8.240 nan 0.000 0.529 200 R N 0.143 119.808 120.500 -1.392 0.000 2.148 200 R HA 0.023 4.363 4.340 -0.001 0.000 0.223 200 R C 0.390 176.226 176.300 -0.772 0.000 1.088 200 R CA 0.639 55.701 56.100 -1.731 0.000 0.985 200 R CB -0.176 29.385 30.300 -1.232 0.000 0.880 200 R HN 0.757 nan 8.270 nan 0.000 0.451 201 E N 0.410 120.296 120.200 -0.524 0.000 2.442 201 E HA -0.102 4.248 4.350 -0.001 0.000 0.262 201 E C 0.796 177.304 176.600 -0.153 0.000 1.004 201 E CA -0.196 56.054 56.400 -0.250 0.000 0.928 201 E CB 0.737 30.325 29.700 -0.186 0.000 0.937 201 E HN 0.186 nan 8.360 nan 0.000 0.446 202 R N 1.870 122.269 120.500 -0.169 0.000 2.073 202 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 202 R C 1.680 177.873 176.300 -0.178 0.000 1.134 202 R CA 1.890 57.848 56.100 -0.238 0.000 0.952 202 R CB -0.172 30.018 30.300 -0.183 0.000 0.850 202 R HN 0.644 nan 8.270 nan 0.000 0.433 203 D N 0.236 120.567 120.400 -0.115 0.000 2.312 203 D HA -0.135 4.504 4.640 -0.001 0.000 0.211 203 D C -0.063 176.198 176.300 -0.065 0.000 0.964 203 D CA 0.359 54.309 54.000 -0.085 0.000 0.877 203 D CB -0.537 40.223 40.800 -0.066 0.000 0.924 203 D HN 0.076 nan 8.370 nan 0.000 0.515 204 D N 2.273 122.640 120.400 -0.054 0.000 2.472 204 D HA -0.036 4.604 4.640 -0.001 0.000 0.248 204 D C -1.158 175.141 176.300 -0.002 0.000 1.174 204 D CA -1.121 52.869 54.000 -0.018 0.000 0.883 204 D CB 1.669 42.459 40.800 -0.016 0.000 1.149 204 D HN 0.037 nan 8.370 nan 0.000 0.488 205 P HA -0.109 nan 4.420 nan 0.000 0.228 205 P C 0.212 177.323 177.300 -0.315 0.000 1.151 205 P CA 0.998 63.979 63.100 -0.198 0.000 0.770 205 P CB 0.232 31.765 31.700 -0.280 0.000 0.786 206 H N -1.734 117.407 119.070 0.118 0.000 2.505 206 H HA 0.108 4.663 4.556 -0.001 0.000 0.260 206 H C 1.432 176.851 175.328 0.152 0.000 1.168 206 H CA -0.384 55.757 56.048 0.155 0.000 0.945 206 H CB -0.414 29.393 29.762 0.075 0.000 1.800 206 H HN 0.293 nan 8.280 nan 0.000 0.586 207 H N 1.484 120.641 119.070 0.145 0.000 2.421 207 H HA -0.112 4.443 4.556 -0.001 0.000 0.298 207 H C 0.372 175.904 175.328 0.339 0.000 1.087 207 H CA 1.580 57.736 56.048 0.181 0.000 1.330 207 H CB 0.464 30.268 29.762 0.071 0.000 1.388 207 H HN 0.369 nan 8.280 nan 0.000 0.526 208 D N 0.600 121.183 120.400 0.304 0.000 2.144 208 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 208 D C 2.480 178.893 176.300 0.188 0.000 0.984 208 D CA 0.579 54.735 54.000 0.260 0.000 0.834 208 D CB -0.203 40.750 40.800 0.254 0.000 0.955 208 D HN 0.305 nan 8.370 nan 0.000 0.465 209 L N -0.519 120.763 121.223 0.099 0.000 2.093 209 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 209 L C 2.016 178.890 176.870 0.007 0.000 1.085 209 L CA 0.908 55.648 54.840 -0.165 0.000 0.755 209 L CB -0.073 41.703 42.059 -0.471 0.000 0.904 209 L HN 0.279 nan 8.230 nan 0.000 0.435 210 W N -0.404 120.842 121.300 -0.090 0.000 2.379 210 W HA -0.271 4.389 4.660 -0.001 0.000 0.307 210 W C 2.255 178.748 176.519 -0.043 0.000 1.200 210 W CA 1.344 58.644 57.345 -0.075 0.000 1.297 210 W CB -0.761 28.608 29.460 -0.151 0.000 1.140 210 W HN 0.258 nan 8.180 nan 0.000 0.507 211 W N 1.481 122.555 121.300 -0.377 0.000 2.374 211 W HA -0.143 4.517 4.660 -0.001 0.000 0.288 211 W C 2.288 178.511 176.519 -0.492 0.000 1.218 211 W CA 3.093 60.067 57.345 -0.619 0.000 1.245 211 W CB -0.625 28.699 29.460 -0.227 0.000 1.126 211 W HN 0.004 nan 8.180 nan 0.000 0.545 212 A N -0.820 121.800 122.820 -0.333 0.000 2.019 212 A HA -0.216 4.103 4.320 -0.001 0.000 0.219 212 A C 1.099 178.218 177.584 -0.775 0.000 1.164 212 A CA 1.891 53.481 52.037 -0.745 0.000 0.644 212 A CB -1.034 17.124 19.000 -1.403 0.000 0.805 212 A HN 0.544 nan 8.150 nan 0.000 0.449 213 H N -0.731 118.035 119.070 -0.506 0.000 2.517 213 H HA 0.154 4.709 4.556 -0.001 0.000 0.282 213 H C 0.947 176.070 175.328 -0.342 0.000 1.023 213 H CA 0.819 56.691 56.048 -0.293 0.000 1.169 213 H CB 0.168 29.832 29.762 -0.163 0.000 1.454 213 H HN 0.490 nan 8.280 nan 0.000 0.556 214 T N -2.356 111.885 114.554 -0.521 0.000 3.284 214 T HA 0.392 4.741 4.350 -0.001 0.000 0.249 214 T C 1.410 175.908 174.700 -0.336 0.000 0.944 214 T CA 0.155 61.958 62.100 -0.495 0.000 0.919 214 T CB -0.244 68.152 68.868 -0.786 0.000 1.089 214 T HN 0.423 nan 8.240 nan 0.000 0.576 215 G N -0.283 108.399 108.800 -0.196 0.000 2.198 215 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.156 215 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.156 215 G C 0.904 175.821 174.900 0.029 0.000 1.012 215 G CA -0.182 44.891 45.100 -0.044 0.000 0.692 215 G HN 0.764 nan 8.290 nan 0.000 0.492 216 G N 0.115 108.872 108.800 -0.072 0.000 2.650 216 G HA2 0.534 4.494 3.960 -0.001 0.000 0.214 216 G HA3 0.534 4.494 3.960 -0.001 0.000 0.214 216 G C 1.280 176.306 174.900 0.211 0.000 1.136 216 G CA 1.554 46.669 45.100 0.026 0.000 0.789 216 G HN 2.043 nan 8.290 nan 0.000 0.536 217 G N -1.665 107.227 108.800 0.154 0.000 2.705 217 G HA2 0.415 4.374 3.960 -0.001 0.000 0.686 217 G HA3 0.415 4.374 3.960 -0.001 0.000 0.686 217 G C 0.232 175.199 174.900 0.112 0.000 1.285 217 G CA -0.342 44.839 45.100 0.135 0.000 0.800 217 G HN 0.993 nan 8.290 nan 0.000 0.611 218 G N -1.033 107.837 108.800 0.116 0.000 2.504 218 G HA2 0.728 4.687 3.960 -0.001 0.000 0.288 218 G HA3 0.728 4.687 3.960 -0.001 0.000 0.288 218 G C 1.370 176.342 174.900 0.121 0.000 1.182 218 G CA 1.127 46.300 45.100 0.122 0.000 0.894 218 G HN 2.567 nan 8.290 nan 0.000 0.521 219 G N -0.198 108.645 108.800 0.071 0.000 2.136 219 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.242 219 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.242 219 G C 0.606 175.444 174.900 -0.103 0.000 0.989 219 G CA 0.776 45.915 45.100 0.066 0.000 0.682 219 G HN 0.749 nan 8.290 nan 0.000 0.522 220 N N -1.008 117.552 118.700 -0.234 0.000 2.638 220 N HA 0.330 5.070 4.740 -0.001 0.000 0.220 220 N C 1.547 176.799 175.510 -0.431 0.000 1.031 220 N CA 0.608 53.349 53.050 -0.516 0.000 1.062 220 N CB -0.029 37.828 38.487 -1.051 0.000 1.406 220 N HN 0.207 nan 8.380 nan 0.000 0.495 221 F N 0.124 120.023 119.950 -0.084 0.000 2.473 221 F HA 0.435 4.961 4.527 -0.001 0.000 0.294 221 F C 1.297 176.987 175.800 -0.184 0.000 1.103 221 F CA 0.360 58.336 58.000 -0.039 0.000 1.442 221 F CB 0.169 39.133 39.000 -0.059 0.000 1.097 221 F HN 0.097 nan 8.300 nan 0.000 0.547 222 G N -0.605 107.956 108.800 -0.398 0.000 2.341 222 G HA2 0.315 4.274 3.960 -0.001 0.000 0.293 222 G HA3 0.315 4.274 3.960 -0.001 0.000 0.293 222 G C -1.883 172.629 174.900 -0.648 0.000 1.298 222 G CA -1.044 43.452 45.100 -1.006 0.000 0.868 222 G HN -0.188 nan 8.290 nan 0.000 0.540 223 V N 0.745 120.348 119.914 -0.519 0.000 2.427 223 V HA 0.384 4.503 4.120 -0.001 0.000 0.268 223 V C 0.760 176.748 176.094 -0.178 0.000 1.046 223 V CA -0.539 61.626 62.300 -0.226 0.000 0.970 223 V CB 1.023 32.796 31.823 -0.083 0.000 1.001 223 V HN 0.641 nan 8.190 nan 0.000 0.476 224 V N 5.541 125.354 119.914 -0.168 0.000 2.470 224 V HA 0.149 4.268 4.120 -0.001 0.000 0.276 224 V C 1.371 177.314 176.094 -0.252 0.000 1.040 224 V CA 0.657 62.780 62.300 -0.294 0.000 1.008 224 V CB 0.899 32.484 31.823 -0.397 0.000 0.990 224 V HN 1.096 nan 8.190 nan 0.000 0.477 225 T N 1.403 115.798 114.554 -0.266 0.000 2.990 225 T HA 0.311 4.661 4.350 -0.001 0.000 0.249 225 T C 0.461 175.007 174.700 -0.256 0.000 1.039 225 T CA 0.008 61.993 62.100 -0.191 0.000 1.036 225 T CB 0.365 69.161 68.868 -0.120 0.000 0.994 225 T HN 0.501 nan 8.240 nan 0.000 0.489 226 K N 0.028 120.183 120.400 -0.408 0.000 2.542 226 K HA 0.557 4.877 4.320 -0.001 0.000 0.259 226 K C -2.062 174.118 176.600 -0.699 0.000 0.932 226 K CA -0.731 55.218 56.287 -0.564 0.000 0.820 226 K CB 2.410 34.448 32.500 -0.770 0.000 1.345 226 K HN 0.116 nan 8.250 nan 0.000 0.432 227 Y N 0.411 120.427 120.300 -0.474 0.000 2.468 227 Y HA 0.455 5.004 4.550 -0.001 0.000 0.342 227 Y C -0.521 175.147 175.900 -0.386 0.000 1.021 227 Y CA -0.509 57.436 58.100 -0.260 0.000 1.079 227 Y CB 1.656 40.056 38.460 -0.100 0.000 1.226 227 Y HN 0.334 nan 8.280 nan 0.000 0.460 228 W N 4.921 126.397 121.300 0.293 0.000 2.554 228 W HA 0.404 5.064 4.660 -0.001 0.000 0.324 228 W C -1.380 175.326 176.519 0.312 0.000 1.018 228 W CA -1.019 56.480 57.345 0.256 0.000 1.243 228 W CB 1.880 31.482 29.460 0.237 0.000 1.345 228 W HN 0.327 nan 8.180 nan 0.000 0.441 229 M N 4.097 123.966 119.600 0.449 0.000 2.268 229 M HA 0.555 5.034 4.480 -0.001 0.000 0.344 229 M C -0.175 176.358 176.300 0.388 0.000 1.106 229 M CA -0.569 54.963 55.300 0.386 0.000 1.010 229 M CB 1.948 34.692 32.600 0.240 0.000 1.649 229 M HN 0.401 nan 8.290 nan 0.000 0.443 230 R N 0.853 121.587 120.500 0.390 0.000 2.604 230 R HA 0.472 4.811 4.340 -0.001 0.000 0.261 230 R C -1.687 174.844 176.300 0.384 0.000 1.080 230 R CA -0.603 55.678 56.100 0.302 0.000 0.917 230 R CB 2.735 33.103 30.300 0.113 0.000 1.252 230 R HN 0.568 nan 8.270 nan 0.000 0.456 231 V N 5.451 125.564 119.914 0.331 0.000 2.572 231 V HA 0.158 4.277 4.120 -0.001 0.000 0.291 231 V C -1.681 174.539 176.094 0.210 0.000 1.039 231 V CA -1.367 61.144 62.300 0.352 0.000 1.055 231 V CB 1.502 33.496 31.823 0.286 0.000 0.969 231 V HN 0.732 nan 8.190 nan 0.000 0.482 232 P HA -0.105 nan 4.420 nan 0.000 0.216 232 P C 0.068 177.431 177.300 0.106 0.000 1.150 232 P CA 0.982 64.161 63.100 0.132 0.000 0.843 232 P CB 0.140 31.892 31.700 0.087 0.000 0.787 233 E N 0.251 120.510 120.200 0.099 0.000 2.398 233 E HA 0.026 4.375 4.350 -0.001 0.000 0.263 233 E C 0.345 176.982 176.600 0.062 0.000 1.046 233 E CA 0.106 56.552 56.400 0.077 0.000 0.908 233 E CB -0.227 29.521 29.700 0.079 0.000 0.963 233 E HN 0.064 nan 8.360 nan 0.000 0.431 234 D N 2.501 122.928 120.400 0.045 0.000 2.342 234 D HA -0.001 4.639 4.640 -0.001 0.000 0.260 234 D C 0.199 176.515 176.300 0.027 0.000 1.278 234 D CA 0.020 54.036 54.000 0.027 0.000 0.910 234 D CB 0.757 41.570 40.800 0.020 0.000 1.079 234 D HN 0.315 nan 8.370 nan 0.000 0.496 235 V N 1.415 121.342 119.914 0.023 0.000 3.477 235 V HA 0.491 4.610 4.120 -0.001 0.000 0.297 235 V C 0.977 177.077 176.094 0.010 0.000 1.433 235 V CA 0.513 62.828 62.300 0.024 0.000 1.052 235 V CB -0.155 31.690 31.823 0.037 0.000 0.895 235 V HN 0.731 nan 8.190 nan 0.000 0.438 236 G N 1.830 110.631 108.800 0.001 0.000 2.545 236 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 236 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 236 G C 0.301 175.194 174.900 -0.012 0.000 1.314 236 G CA 0.103 45.201 45.100 -0.005 0.000 0.906 236 G HN 0.278 nan 8.290 nan 0.000 0.563 237 R N 0.651 121.146 120.500 -0.009 0.000 2.280 237 R HA 0.113 4.453 4.340 -0.001 0.000 0.195 237 R C 1.121 177.390 176.300 -0.052 0.000 0.935 237 R CA 0.056 56.155 56.100 -0.001 0.000 1.033 237 R CB -0.532 29.781 30.300 0.020 0.000 0.964 237 R HN 0.582 nan 8.270 nan 0.000 0.489 238 N N 2.870 121.535 118.700 -0.058 0.000 2.434 238 N HA -0.017 4.722 4.740 -0.001 0.000 0.268 238 N C -1.849 173.575 175.510 -0.143 0.000 1.256 238 N CA -1.139 51.859 53.050 -0.085 0.000 0.914 238 N CB 1.305 39.775 38.487 -0.029 0.000 1.088 238 N HN -0.121 nan 8.380 nan 0.000 0.478 239 P HA -0.074 nan 4.420 nan 0.000 0.221 239 P C 0.365 177.671 177.300 0.011 0.000 1.150 239 P CA 1.123 63.965 63.100 -0.431 0.000 0.800 239 P CB 0.262 31.471 31.700 -0.818 0.000 0.787 240 E N -0.786 119.470 120.200 0.095 0.000 2.338 240 E HA -0.132 4.217 4.350 -0.001 0.000 0.197 240 E C 1.815 178.468 176.600 0.087 0.000 1.007 240 E CA 0.640 57.130 56.400 0.150 0.000 0.849 240 E CB -0.174 29.594 29.700 0.113 0.000 0.774 240 E HN 0.068 nan 8.360 nan 0.000 0.506 241 R N -0.052 120.483 120.500 0.058 0.000 2.254 241 R HA 0.149 4.489 4.340 -0.001 0.000 0.195 241 R C 1.820 178.161 176.300 0.070 0.000 0.957 241 R CA 0.171 56.300 56.100 0.049 0.000 1.024 241 R CB 0.136 30.457 30.300 0.034 0.000 0.952 241 R HN 0.117 nan 8.270 nan 0.000 0.484 242 L N -0.388 120.901 121.223 0.110 0.000 2.275 242 L HA 0.016 4.355 4.340 -0.001 0.000 0.215 242 L C 0.343 177.311 176.870 0.163 0.000 1.119 242 L CA 0.895 55.830 54.840 0.159 0.000 0.790 242 L CB -0.089 42.084 42.059 0.191 0.000 0.919 242 L HN 0.053 nan 8.230 nan 0.000 0.443 243 L N -1.778 119.477 121.223 0.052 0.000 2.376 243 L HA 0.445 4.785 4.340 -0.001 0.000 0.258 243 L C -2.419 174.288 176.870 -0.271 0.000 1.013 243 L CA -2.095 52.643 54.840 -0.170 0.000 0.822 243 L CB 2.085 43.951 42.059 -0.322 0.000 1.388 243 L HN -0.347 nan 8.230 nan 0.000 0.413 244 P HA -0.023 nan 4.420 nan 0.000 0.262 244 P C -1.164 175.823 177.300 -0.522 0.000 1.182 244 P CA 0.028 62.710 63.100 -0.697 0.000 0.761 244 P CB 0.338 31.091 31.700 -1.578 0.000 0.795 245 K N 5.945 126.164 120.400 -0.302 0.000 2.316 245 K HA 0.235 4.554 4.320 -0.001 0.000 0.289 245 K C -2.040 174.424 176.600 -0.227 0.000 1.070 245 K CA -1.980 54.196 56.287 -0.185 0.000 0.928 245 K CB 0.118 32.585 32.500 -0.055 0.000 1.039 245 K HN 0.322 nan 8.250 nan 0.000 0.480 246 P HA 0.129 nan 4.420 nan 0.000 0.272 246 P C -2.606 174.476 177.300 -0.363 0.000 1.230 246 P CA -1.280 61.449 63.100 -0.619 0.000 0.788 246 P CB -0.146 30.751 31.700 -1.338 0.000 0.949 247 P HA -0.010 nan 4.420 nan 0.000 0.266 247 P C 0.724 178.007 177.300 -0.029 0.000 1.195 247 P CA 0.295 63.331 63.100 -0.105 0.000 0.768 247 P CB 0.179 31.847 31.700 -0.054 0.000 0.838 248 A N 2.939 125.790 122.820 0.050 0.000 1.873 248 A HA 0.003 4.322 4.320 -0.001 0.000 0.215 248 A C 0.963 178.628 177.584 0.135 0.000 1.186 248 A CA 1.989 54.098 52.037 0.119 0.000 0.616 248 A CB -1.029 18.028 19.000 0.095 0.000 0.823 248 A HN 0.633 nan 8.150 nan 0.000 0.442 249 T N -3.653 110.960 114.554 0.099 0.000 2.901 249 T HA 0.673 5.022 4.350 -0.001 0.000 0.293 249 T C -0.899 173.858 174.700 0.095 0.000 1.084 249 T CA -0.853 61.306 62.100 0.098 0.000 1.008 249 T CB 1.589 70.500 68.868 0.071 0.000 1.170 249 T HN -0.007 nan 8.240 nan 0.000 0.509 250 L N 1.575 122.856 121.223 0.097 0.000 2.381 250 L HA 0.587 4.926 4.340 -0.001 0.000 0.268 250 L C -0.880 176.030 176.870 0.067 0.000 0.997 250 L CA -0.930 53.967 54.840 0.094 0.000 0.818 250 L CB 1.777 43.914 42.059 0.130 0.000 1.310 250 L HN 0.720 nan 8.230 nan 0.000 0.416 251 L N 3.045 124.305 121.223 0.062 0.000 2.255 251 L HA 0.515 4.854 4.340 -0.001 0.000 0.289 251 L C 0.265 177.165 176.870 0.050 0.000 1.046 251 L CA 0.136 55.004 54.840 0.047 0.000 0.816 251 L CB 1.195 43.279 42.059 0.041 0.000 1.197 251 L HN 0.801 nan 8.230 nan 0.000 0.427 252 T N 0.868 115.445 114.554 0.039 0.000 2.885 252 T HA 0.803 5.153 4.350 -0.001 0.000 0.285 252 T C -0.307 174.404 174.700 0.017 0.000 1.019 252 T CA -0.791 61.332 62.100 0.038 0.000 1.010 252 T CB 1.714 70.603 68.868 0.036 0.000 1.022 252 T HN 0.533 nan 8.240 nan 0.000 0.466 253 S N 0.615 116.322 115.700 0.011 0.000 2.533 253 S HA 0.617 5.086 4.470 -0.001 0.000 0.271 253 S C -1.334 173.251 174.600 -0.025 0.000 1.143 253 S CA -0.665 57.527 58.200 -0.013 0.000 0.891 253 S CB 1.680 64.868 63.200 -0.018 0.000 1.105 253 S HN 0.882 nan 8.310 nan 0.000 0.468 254 T N 3.370 117.895 114.554 -0.047 0.000 2.912 254 T HA 0.360 4.709 4.350 -0.001 0.000 0.326 254 T C -0.618 174.008 174.700 -0.123 0.000 1.080 254 T CA -0.381 61.680 62.100 -0.064 0.000 1.000 254 T CB 0.918 69.760 68.868 -0.044 0.000 1.008 254 T HN 0.486 nan 8.240 nan 0.000 0.473 255 V N 4.670 124.479 119.914 -0.175 0.000 2.439 255 V HA 0.213 4.332 4.120 -0.001 0.000 0.271 255 V C 0.853 176.637 176.094 -0.516 0.000 1.040 255 V CA -0.197 61.885 62.300 -0.363 0.000 1.002 255 V CB 0.348 31.919 31.823 -0.420 0.000 1.000 255 V HN 0.874 nan 8.190 nan 0.000 0.477 256 T N 6.326 120.585 114.554 -0.490 0.000 2.882 256 T HA 0.619 4.968 4.350 -0.001 0.000 0.287 256 T C -0.508 173.771 174.700 -0.701 0.000 0.992 256 T CA 0.030 61.896 62.100 -0.390 0.000 1.076 256 T CB 0.596 69.356 68.868 -0.179 0.000 0.961 256 T HN 0.316 nan 8.240 nan 0.000 0.490 257 F N 1.144 120.945 119.950 -0.249 0.000 2.520 257 F HA 0.386 4.912 4.527 -0.000 0.000 0.322 257 F C 0.342 175.938 175.800 -0.340 0.000 1.103 257 F CA -1.217 56.492 58.000 -0.486 0.000 0.926 257 F CB 1.470 39.749 39.000 -1.202 0.000 1.154 257 F HN 0.390 nan 8.300 nan 0.000 0.453 258 D N 2.020 122.367 120.400 -0.088 0.000 2.280 258 D HA 0.120 4.759 4.640 -0.001 0.000 0.243 258 D C 0.248 176.576 176.300 0.046 0.000 1.129 258 D CA -0.293 53.718 54.000 0.018 0.000 0.848 258 D CB 0.748 41.566 40.800 0.030 0.000 1.107 258 D HN 0.498 nan 8.370 nan 0.000 0.471 259 W N 2.904 124.307 121.300 0.173 0.000 2.465 259 W HA -0.039 4.620 4.660 -0.001 0.000 0.268 259 W C 2.194 178.789 176.519 0.127 0.000 1.242 259 W CA 0.574 58.039 57.345 0.200 0.000 1.248 259 W CB 0.070 29.647 29.460 0.195 0.000 1.118 259 W HN 0.610 nan 8.180 nan 0.000 0.587 260 A N -0.155 122.841 122.820 0.294 0.000 1.972 260 A HA -0.016 4.304 4.320 -0.001 0.000 0.219 260 A C 2.058 179.729 177.584 0.145 0.000 1.169 260 A CA 1.676 53.825 52.037 0.186 0.000 0.635 260 A CB -1.021 18.056 19.000 0.128 0.000 0.810 260 A HN 0.246 nan 8.150 nan 0.000 0.446 261 G N -1.994 106.878 108.800 0.120 0.000 3.690 261 G HA2 0.414 4.373 3.960 -0.001 0.000 0.283 261 G HA3 0.414 4.373 3.960 -0.001 0.000 0.283 261 G C 0.133 175.086 174.900 0.089 0.000 1.057 261 G CA -0.170 44.980 45.100 0.084 0.000 0.821 261 G HN 0.260 nan 8.290 nan 0.000 0.526 262 M N 3.420 123.114 119.600 0.156 0.000 2.852 262 M HA 0.294 4.774 4.480 -0.001 0.000 0.321 262 M C 0.892 177.354 176.300 0.269 0.000 1.337 262 M CA -0.620 54.788 55.300 0.180 0.000 1.406 262 M CB -0.263 32.452 32.600 0.192 0.000 1.152 262 M HN 0.137 nan 8.290 nan 0.000 0.508 263 T N -1.260 113.381 114.554 0.145 0.000 2.788 263 T HA 0.243 4.592 4.350 -0.001 0.000 0.280 263 T C 0.992 175.628 174.700 -0.107 0.000 0.984 263 T CA -0.531 61.627 62.100 0.097 0.000 0.972 263 T CB 0.775 69.672 68.868 0.047 0.000 1.039 263 T HN 0.650 nan 8.240 nan 0.000 0.530 264 E N 0.151 120.177 120.200 -0.291 0.000 2.110 264 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 264 E C 2.306 178.742 176.600 -0.273 0.000 0.988 264 E CA 1.041 57.047 56.400 -0.657 0.000 0.804 264 E CB -0.535 28.925 29.700 -0.400 0.000 0.745 264 E HN 0.761 nan 8.360 nan 0.000 0.458 265 A N 0.955 123.700 122.820 -0.125 0.000 1.898 265 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 265 A C 2.354 179.908 177.584 -0.050 0.000 1.181 265 A CA 1.616 53.614 52.037 -0.064 0.000 0.620 265 A CB -0.668 18.310 19.000 -0.037 0.000 0.819 265 A HN 0.388 nan 8.150 nan 0.000 0.442 266 A N -1.502 121.294 122.820 -0.040 0.000 1.930 266 A HA 0.029 4.349 4.320 -0.001 0.000 0.217 266 A C 2.026 179.579 177.584 -0.052 0.000 1.175 266 A CA 1.421 53.434 52.037 -0.041 0.000 0.627 266 A CB -0.631 18.354 19.000 -0.025 0.000 0.815 266 A HN 0.606 nan 8.150 nan 0.000 0.443 267 F N 1.202 121.045 119.950 -0.178 0.000 2.113 267 F HA -0.133 4.393 4.527 -0.001 0.000 0.297 267 F C 2.589 178.318 175.800 -0.118 0.000 1.103 267 F CA 1.940 59.853 58.000 -0.145 0.000 1.248 267 F CB -0.214 38.695 39.000 -0.151 0.000 0.999 267 F HN 0.200 nan 8.300 nan 0.000 0.475 268 S N 0.215 115.938 115.700 0.038 0.000 2.368 268 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 268 S C 1.942 176.492 174.600 -0.082 0.000 1.030 268 S CA 1.376 59.571 58.200 -0.009 0.000 0.999 268 S CB -0.435 62.772 63.200 0.012 0.000 0.844 268 S HN 0.288 nan 8.310 nan 0.000 0.459 269 R N 1.368 121.817 120.500 -0.085 0.000 2.083 269 R HA -0.046 4.293 4.340 -0.001 0.000 0.237 269 R C 2.143 178.369 176.300 -0.123 0.000 1.137 269 R CA 1.278 57.328 56.100 -0.084 0.000 0.951 269 R CB -0.981 29.276 30.300 -0.071 0.000 0.851 269 R HN 0.380 nan 8.270 nan 0.000 0.434 270 L N -0.163 120.935 121.223 -0.209 0.000 1.994 270 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 270 L C 1.891 178.623 176.870 -0.229 0.000 1.071 270 L CA 1.722 56.398 54.840 -0.273 0.000 0.745 270 L CB -0.571 41.200 42.059 -0.481 0.000 0.892 270 L HN 0.257 nan 8.230 nan 0.000 0.431 271 L N -0.654 120.386 121.223 -0.304 0.000 2.141 271 L HA -0.110 4.229 4.340 -0.001 0.000 0.209 271 L C 2.676 179.525 176.870 -0.035 0.000 1.094 271 L CA 1.449 56.175 54.840 -0.190 0.000 0.763 271 L CB -0.654 41.238 42.059 -0.278 0.000 0.908 271 L HN 0.196 nan 8.230 nan 0.000 0.437 272 R N -0.615 119.856 120.500 -0.048 0.000 2.075 272 R HA -0.097 4.243 4.340 -0.001 0.000 0.232 272 R C 2.059 178.371 176.300 0.019 0.000 1.126 272 R CA 1.564 57.662 56.100 -0.004 0.000 0.963 272 R CB -0.436 29.857 30.300 -0.012 0.000 0.858 272 R HN 0.529 nan 8.270 nan 0.000 0.435 273 N N -0.361 118.340 118.700 0.001 0.000 2.084 273 N HA -0.220 4.520 4.740 -0.001 0.000 0.190 273 N C 1.931 177.487 175.510 0.077 0.000 1.030 273 N CA 1.021 54.083 53.050 0.020 0.000 0.849 273 N CB -0.224 38.246 38.487 -0.028 0.000 1.012 273 N HN 0.310 nan 8.380 nan 0.000 0.423 274 H N 0.407 119.465 119.070 -0.020 0.000 2.389 274 H HA -0.034 4.521 4.556 -0.001 0.000 0.299 274 H C 2.008 177.461 175.328 0.210 0.000 1.081 274 H CA 1.670 57.752 56.048 0.057 0.000 1.345 274 H CB -0.161 29.584 29.762 -0.028 0.000 1.393 274 H HN 0.243 nan 8.280 nan 0.000 0.520 275 G N 0.513 109.365 108.800 0.087 0.000 2.404 275 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.215 275 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.215 275 G C 1.640 176.588 174.900 0.082 0.000 1.174 275 G CA 0.603 45.739 45.100 0.059 0.000 0.780 275 G HN 0.470 nan 8.290 nan 0.000 0.537 276 E N -0.893 119.355 120.200 0.079 0.000 2.204 276 E HA -0.092 4.257 4.350 -0.001 0.000 0.194 276 E C 1.972 178.605 176.600 0.056 0.000 0.989 276 E CA 0.329 56.763 56.400 0.057 0.000 0.824 276 E CB -0.148 29.575 29.700 0.038 0.000 0.756 276 E HN 0.650 nan 8.360 nan 0.000 0.477 277 W N 0.101 121.346 121.300 -0.092 0.000 2.381 277 W HA -0.196 4.464 4.660 -0.000 0.000 0.301 277 W C 1.439 177.839 176.519 -0.197 0.000 1.205 277 W CA 1.268 58.510 57.345 -0.172 0.000 1.285 277 W CB -0.189 29.120 29.460 -0.252 0.000 1.133 277 W HN 0.048 nan 8.180 nan 0.000 0.521 278 Y N 0.917 121.302 120.300 0.142 0.000 2.509 278 Y HA -0.119 4.431 4.550 -0.001 0.000 0.293 278 Y C 2.271 178.130 175.900 -0.068 0.000 1.133 278 Y CA 1.781 59.909 58.100 0.047 0.000 1.283 278 Y CB -0.404 38.078 38.460 0.036 0.000 1.001 278 Y HN 0.080 nan 8.280 nan 0.000 0.555 279 E N -0.241 119.987 120.200 0.047 0.000 2.072 279 E HA -0.171 4.179 4.350 -0.001 0.000 0.191 279 E C 2.019 178.565 176.600 -0.090 0.000 0.985 279 E CA 0.933 57.332 56.400 -0.001 0.000 0.801 279 E CB -0.027 29.675 29.700 0.004 0.000 0.750 279 E HN 0.465 nan 8.360 nan 0.000 0.452 280 R N 0.132 120.507 120.500 -0.210 0.000 2.210 280 R HA 0.113 4.452 4.340 -0.001 0.000 0.203 280 R C 0.794 176.881 176.300 -0.355 0.000 1.010 280 R CA 0.396 56.339 56.100 -0.262 0.000 1.008 280 R CB 0.290 30.413 30.300 -0.295 0.000 0.923 280 R HN 0.042 nan 8.270 nan 0.000 0.469 281 N N -0.003 118.361 118.700 -0.560 0.000 2.401 281 N HA 0.118 4.857 4.740 -0.001 0.000 0.264 281 N C -0.404 174.907 175.510 -0.331 0.000 1.238 281 N CA 0.114 52.782 53.050 -0.637 0.000 0.889 281 N CB 1.653 39.197 38.487 -1.572 0.000 1.196 281 N HN -0.072 nan 8.380 nan 0.000 0.511 282 S N -0.417 115.197 115.700 -0.144 0.000 2.663 282 S HA 0.199 4.668 4.470 -0.001 0.000 0.243 282 S C 1.004 175.603 174.600 -0.002 0.000 1.009 282 S CA -0.604 57.597 58.200 0.002 0.000 0.988 282 S CB 0.844 64.110 63.200 0.110 0.000 0.896 282 S HN 0.375 nan 8.310 nan 0.000 0.502 283 G N 2.944 111.724 108.800 -0.033 0.000 2.527 283 G HA2 0.321 4.280 3.960 -0.001 0.000 0.248 283 G HA3 0.321 4.280 3.960 -0.001 0.000 0.248 283 G C -1.333 173.559 174.900 -0.013 0.000 1.231 283 G CA -1.089 43.998 45.100 -0.022 0.000 0.838 283 G HN 0.070 nan 8.290 nan 0.000 0.570 284 P HA -0.059 nan 4.420 nan 0.000 0.220 284 P C 0.558 177.849 177.300 -0.016 0.000 1.148 284 P CA 0.976 64.070 63.100 -0.011 0.000 0.803 284 P CB 0.462 32.159 31.700 -0.005 0.000 0.782 285 D N -0.855 119.535 120.400 -0.017 0.000 2.350 285 D HA 0.016 4.656 4.640 -0.001 0.000 0.213 285 D C 0.771 177.055 176.300 -0.027 0.000 1.031 285 D CA 0.303 54.291 54.000 -0.021 0.000 0.861 285 D CB -0.161 40.629 40.800 -0.017 0.000 0.926 285 D HN 0.076 nan 8.370 nan 0.000 0.520 286 S N 1.218 116.905 115.700 -0.022 0.000 2.558 286 S HA 0.027 4.496 4.470 -0.001 0.000 0.288 286 S C -1.556 173.025 174.600 -0.032 0.000 1.318 286 S CA -0.982 57.209 58.200 -0.015 0.000 1.056 286 S CB 1.270 64.472 63.200 0.004 0.000 0.853 286 S HN -0.123 nan 8.310 nan 0.000 0.505 287 P HA 0.029 nan 4.420 nan 0.000 0.226 287 P C -0.078 177.088 177.300 -0.223 0.000 1.153 287 P CA 0.916 63.901 63.100 -0.191 0.000 0.777 287 P CB -0.024 31.490 31.700 -0.309 0.000 0.794 288 Y N -0.514 119.785 120.300 -0.003 0.000 2.462 288 Y HA 0.012 4.561 4.550 -0.001 0.000 0.293 288 Y C 2.006 177.937 175.900 0.051 0.000 1.195 288 Y CA 0.620 58.755 58.100 0.058 0.000 1.276 288 Y CB -1.196 37.335 38.460 0.119 0.000 1.082 288 Y HN 0.035 nan 8.280 nan 0.000 0.514 289 T N -4.513 110.100 114.554 0.099 0.000 2.962 289 T HA -0.100 4.250 4.350 -0.001 0.000 0.270 289 T C 2.140 176.861 174.700 0.036 0.000 1.088 289 T CA 1.167 63.300 62.100 0.054 0.000 1.127 289 T CB -0.368 68.483 68.868 -0.028 0.000 0.883 289 T HN 0.427 nan 8.240 nan 0.000 0.493 290 G N 0.425 109.240 108.800 0.026 0.000 2.880 290 G HA2 0.363 4.322 3.960 -0.001 0.000 0.209 290 G HA3 0.363 4.322 3.960 -0.001 0.000 0.209 290 G C 0.258 175.226 174.900 0.112 0.000 1.157 290 G CA -0.401 44.711 45.100 0.020 0.000 0.779 290 G HN 0.563 nan 8.290 nan 0.000 0.539 291 L N -0.130 121.203 121.223 0.183 0.000 2.307 291 L HA 0.747 5.087 4.340 -0.001 0.000 0.282 291 L C -1.239 175.808 176.870 0.295 0.000 1.051 291 L CA -1.286 53.676 54.840 0.204 0.000 0.804 291 L CB 1.548 43.744 42.059 0.229 0.000 1.197 291 L HN 0.155 nan 8.230 nan 0.000 0.431 292 W N 5.097 126.435 121.300 0.065 0.000 2.998 292 W HA 0.656 5.315 4.660 -0.001 0.000 0.335 292 W C -1.424 175.156 176.519 0.101 0.000 1.110 292 W CA -0.384 57.048 57.345 0.144 0.000 1.230 292 W CB 2.018 31.576 29.460 0.164 0.000 1.405 292 W HN 0.599 nan 8.180 nan 0.000 0.493 293 S N 3.997 119.306 115.700 -0.651 0.000 2.566 293 S HA 0.464 4.934 4.470 -0.001 0.000 0.273 293 S C -1.384 172.718 174.600 -0.829 0.000 1.157 293 S CA -1.071 56.732 58.200 -0.661 0.000 0.938 293 S CB 1.438 64.540 63.200 -0.165 0.000 1.087 293 S HN 0.610 nan 8.310 nan 0.000 0.474 294 Q N 2.764 122.033 119.800 -0.885 0.000 2.307 294 Q HA 0.636 4.975 4.340 -0.001 0.000 0.262 294 Q C -1.159 174.618 176.000 -0.371 0.000 0.961 294 Q CA -0.942 54.536 55.803 -0.542 0.000 0.882 294 Q CB 1.667 30.131 28.738 -0.456 0.000 1.264 294 Q HN 0.750 nan 8.270 nan 0.000 0.446 295 L N 4.451 125.467 121.223 -0.344 0.000 2.268 295 L HA 0.360 4.700 4.340 -0.001 0.000 0.289 295 L C -0.783 175.916 176.870 -0.285 0.000 1.064 295 L CA -0.416 54.221 54.840 -0.339 0.000 0.824 295 L CB 0.593 42.285 42.059 -0.612 0.000 1.202 295 L HN 0.805 nan 8.230 nan 0.000 0.433 296 M N 6.632 126.066 119.600 -0.276 0.000 2.111 296 M HA 0.338 4.818 4.480 -0.001 0.000 0.351 296 M C -0.551 175.696 176.300 -0.088 0.000 1.214 296 M CA 0.026 55.125 55.300 -0.334 0.000 1.120 296 M CB 0.732 33.013 32.600 -0.532 0.000 1.443 296 M HN 0.414 nan 8.290 nan 0.000 0.429 297 I N 3.215 123.731 120.570 -0.090 0.000 2.313 297 I HA 0.498 4.667 4.170 -0.001 0.000 0.286 297 I C 0.612 176.730 176.117 0.001 0.000 1.091 297 I CA -0.322 60.741 61.300 -0.395 0.000 1.216 297 I CB 0.255 38.024 38.000 -0.385 0.000 1.434 297 I HN 0.711 nan 8.210 nan 0.000 0.487 298 G N 4.472 113.357 108.800 0.141 0.000 2.798 298 G HA2 0.360 4.320 3.960 -0.001 0.000 0.286 298 G HA3 0.360 4.320 3.960 -0.001 0.000 0.286 298 G C -1.115 173.986 174.900 0.335 0.000 1.389 298 G CA -0.784 44.441 45.100 0.208 0.000 0.894 298 G HN 0.502 nan 8.290 nan 0.000 0.488 299 N N -0.028 118.719 118.700 0.077 0.000 2.518 299 N HA 0.143 4.882 4.740 -0.001 0.000 0.283 299 N C -0.649 174.981 175.510 0.200 0.000 1.119 299 N CA -0.271 52.778 53.050 -0.002 0.000 0.983 299 N CB 1.967 40.322 38.487 -0.220 0.000 1.139 299 N HN 0.489 nan 8.380 nan 0.000 0.465 300 E N 0.685 121.001 120.200 0.192 0.000 2.220 300 E HA 0.134 4.483 4.350 -0.001 0.000 0.272 300 E C -0.513 176.166 176.600 0.131 0.000 1.099 300 E CA -0.348 56.176 56.400 0.207 0.000 0.907 300 E CB 0.807 30.637 29.700 0.215 0.000 1.022 300 E HN 0.330 nan 8.360 nan 0.000 0.428 301 V N 6.994 126.994 119.914 0.144 0.000 2.408 301 V HA 0.024 4.143 4.120 -0.001 0.000 0.267 301 V C -1.221 174.907 176.094 0.057 0.000 1.047 301 V CA -1.316 61.039 62.300 0.091 0.000 0.937 301 V CB 0.792 32.663 31.823 0.080 0.000 0.999 301 V HN 0.670 nan 8.190 nan 0.000 0.472 302 P HA -0.187 nan 4.420 nan 0.000 0.221 302 P C 0.933 178.247 177.300 0.023 0.000 1.160 302 P CA 1.851 64.969 63.100 0.028 0.000 0.933 302 P CB 0.175 31.885 31.700 0.016 0.000 0.793 303 G N -1.618 107.190 108.800 0.013 0.000 4.928 303 G HA2 0.560 4.519 3.960 -0.001 0.000 0.321 303 G HA3 0.560 4.519 3.960 -0.001 0.000 0.321 303 G C -0.600 174.297 174.900 -0.004 0.000 1.455 303 G CA -0.074 45.029 45.100 0.005 0.000 1.081 303 G HN 0.139 nan 8.290 nan 0.000 0.569 304 M N 1.404 121.004 119.600 0.001 0.000 2.310 304 M HA 0.390 4.870 4.480 -0.001 0.000 0.242 304 M C 0.303 176.602 176.300 -0.001 0.000 1.000 304 M CA -0.421 54.869 55.300 -0.016 0.000 0.970 304 M CB 1.486 34.057 32.600 -0.048 0.000 2.191 304 M HN 0.344 nan 8.290 nan 0.000 0.470 305 G N 1.299 110.100 108.800 0.002 0.000 2.651 305 G HA2 0.366 4.325 3.960 -0.001 0.000 0.260 305 G HA3 0.366 4.325 3.960 -0.001 0.000 0.260 305 G C 0.044 174.957 174.900 0.021 0.000 1.216 305 G CA 0.129 45.239 45.100 0.018 0.000 0.913 305 G HN 0.912 nan 8.290 nan 0.000 0.535 306 E N -1.941 118.283 120.200 0.040 0.000 2.513 306 E HA -0.191 4.159 4.350 -0.001 0.000 0.257 306 E C 0.230 176.895 176.600 0.109 0.000 1.098 306 E CA 1.107 57.543 56.400 0.059 0.000 0.752 306 E CB -1.565 28.172 29.700 0.062 0.000 1.324 306 E HN 1.017 nan 8.360 nan 0.000 0.403 307 S N -2.283 113.498 115.700 0.135 0.000 2.638 307 S HA 0.936 5.405 4.470 -0.001 0.000 0.274 307 S C 0.599 175.377 174.600 0.298 0.000 1.157 307 S CA 0.063 58.419 58.200 0.259 0.000 0.826 307 S CB 2.043 65.335 63.200 0.152 0.000 1.139 307 S HN 1.267 nan 8.310 nan 0.000 0.474 308 G N 0.544 109.596 108.800 0.420 0.000 2.472 308 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.205 308 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.205 308 G C -0.953 174.223 174.900 0.461 0.000 1.270 308 G CA -0.475 44.886 45.100 0.435 0.000 0.974 308 G HN 1.295 nan 8.290 nan 0.000 0.542 309 F N 2.458 122.609 119.950 0.334 0.000 2.303 309 F HA 0.670 5.196 4.527 -0.001 0.000 0.368 309 F C 0.962 176.879 175.800 0.196 0.000 1.105 309 F CA -0.661 57.445 58.000 0.178 0.000 1.153 309 F CB 0.151 39.052 39.000 -0.164 0.000 1.362 309 F HN 0.643 nan 8.300 nan 0.000 0.511 310 M N 4.880 124.772 119.600 0.487 0.000 2.622 310 M HA 0.534 5.014 4.480 -0.001 0.000 0.276 310 M C -1.533 174.879 176.300 0.187 0.000 1.265 310 M CA -0.985 54.473 55.300 0.263 0.000 0.850 310 M CB 2.926 35.589 32.600 0.106 0.000 1.720 310 M HN 0.428 nan 8.290 nan 0.000 0.465 311 M N 2.404 122.056 119.600 0.087 0.000 1.988 311 M HA 0.467 4.947 4.480 -0.001 0.000 0.243 311 M C -2.855 173.417 176.300 -0.048 0.000 0.897 311 M CA -1.337 53.976 55.300 0.022 0.000 0.935 311 M CB 1.776 34.466 32.600 0.151 0.000 1.956 311 M HN 0.369 nan 8.290 nan 0.000 0.389 312 P HA 0.293 nan 4.420 nan 0.000 0.271 312 P C -1.166 176.099 177.300 -0.059 0.000 1.226 312 P CA 0.285 63.356 63.100 -0.047 0.000 0.765 312 P CB 0.370 32.062 31.700 -0.013 0.000 0.835 313 I N 3.633 124.196 120.570 -0.012 0.000 2.436 313 I HA 0.368 4.538 4.170 -0.001 0.000 0.289 313 I C 0.202 176.358 176.117 0.065 0.000 1.010 313 I CA -0.779 60.515 61.300 -0.011 0.000 1.098 313 I CB 1.818 39.795 38.000 -0.038 0.000 1.266 313 I HN 0.324 nan 8.210 nan 0.000 0.434 314 Q N 5.485 125.376 119.800 0.151 0.000 2.377 314 Q HA 0.858 5.197 4.340 -0.001 0.000 0.271 314 Q C -1.624 174.467 176.000 0.152 0.000 1.077 314 Q CA -0.956 54.948 55.803 0.168 0.000 0.820 314 Q CB 3.330 32.209 28.738 0.235 0.000 1.347 314 Q HN 0.446 nan 8.270 nan 0.000 0.444 315 V N 1.365 121.346 119.914 0.113 0.000 2.808 315 V HA 0.237 4.356 4.120 -0.001 0.000 0.308 315 V C -1.489 174.652 176.094 0.078 0.000 1.099 315 V CA -0.766 61.593 62.300 0.097 0.000 0.920 315 V CB 2.148 34.017 31.823 0.076 0.000 1.014 315 V HN 0.993 nan 8.190 nan 0.000 0.425 316 D N 4.975 125.412 120.400 0.062 0.000 2.402 316 D HA 0.160 4.800 4.640 -0.001 0.000 0.268 316 D C 0.943 177.260 176.300 0.028 0.000 1.294 316 D CA 0.822 54.844 54.000 0.036 0.000 0.945 316 D CB 1.526 42.328 40.800 0.003 0.000 1.112 316 D HN 0.761 nan 8.370 nan 0.000 0.517 317 A N 3.210 126.053 122.820 0.038 0.000 2.235 317 A HA -0.032 4.287 4.320 -0.001 0.000 0.208 317 A C 1.961 179.560 177.584 0.024 0.000 1.172 317 A CA 0.553 52.609 52.037 0.032 0.000 0.786 317 A CB -0.121 18.903 19.000 0.041 0.000 0.804 317 A HN 0.575 nan 8.150 nan 0.000 0.479 318 T N 0.309 114.875 114.554 0.020 0.000 2.904 318 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 318 T C 1.070 175.773 174.700 0.006 0.000 1.059 318 T CA 0.528 62.638 62.100 0.016 0.000 1.137 318 T CB -0.120 68.757 68.868 0.015 0.000 0.879 318 T HN 0.510 nan 8.240 nan 0.000 0.467 319 R N 1.872 122.370 120.500 -0.003 0.000 2.643 319 R HA 0.090 4.430 4.340 -0.001 0.000 0.270 319 R C -1.404 174.889 176.300 -0.010 0.000 1.061 319 R CA -1.224 54.867 56.100 -0.015 0.000 1.107 319 R CB 0.060 30.341 30.300 -0.032 0.000 0.999 319 R HN 0.170 nan 8.270 nan 0.000 0.460 320 P HA -0.104 nan 4.420 nan 0.000 0.229 320 P C -0.268 177.026 177.300 -0.009 0.000 1.160 320 P CA 1.246 64.341 63.100 -0.008 0.000 0.777 320 P CB 0.246 31.940 31.700 -0.010 0.000 0.814 321 D N -1.141 119.248 120.400 -0.018 0.000 2.957 321 D HA 0.279 4.918 4.640 -0.001 0.000 0.352 321 D C 0.973 177.265 176.300 -0.015 0.000 1.352 321 D CA -0.571 53.419 54.000 -0.017 0.000 0.831 321 D CB 0.303 41.087 40.800 -0.027 0.000 1.147 321 D HN -0.063 nan 8.370 nan 0.000 0.467 322 A N 1.028 123.846 122.820 -0.003 0.000 1.930 322 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 322 A C 2.285 179.885 177.584 0.027 0.000 1.175 322 A CA 1.181 53.224 52.037 0.010 0.000 0.627 322 A CB -0.384 18.627 19.000 0.017 0.000 0.815 322 A HN 0.283 nan 8.150 nan 0.000 0.443 323 R N -0.688 119.827 120.500 0.024 0.000 2.093 323 R HA 0.025 4.364 4.340 -0.001 0.000 0.224 323 R C 2.325 178.650 176.300 0.040 0.000 1.101 323 R CA 1.046 57.164 56.100 0.030 0.000 0.979 323 R CB -0.185 30.128 30.300 0.021 0.000 0.877 323 R HN 0.472 nan 8.270 nan 0.000 0.441 324 R N -0.021 120.500 120.500 0.035 0.000 2.115 324 R HA -0.041 4.298 4.340 -0.001 0.000 0.230 324 R C 2.169 178.522 176.300 0.088 0.000 1.111 324 R CA 1.167 57.295 56.100 0.048 0.000 0.976 324 R CB -0.166 30.151 30.300 0.029 0.000 0.870 324 R HN 0.272 nan 8.270 nan 0.000 0.445 325 L N 0.412 121.683 121.223 0.081 0.000 2.109 325 L HA -0.122 4.217 4.340 -0.001 0.000 0.207 325 L C 2.426 179.473 176.870 0.296 0.000 1.086 325 L CA 0.764 55.707 54.840 0.172 0.000 0.760 325 L CB -0.289 41.765 42.059 -0.009 0.000 0.910 325 L HN 0.259 nan 8.230 nan 0.000 0.437 326 L N -0.112 121.207 121.223 0.159 0.000 2.005 326 L HA -0.229 4.110 4.340 -0.001 0.000 0.207 326 L C 2.186 179.122 176.870 0.111 0.000 1.072 326 L CA 1.613 56.526 54.840 0.121 0.000 0.744 326 L CB -0.319 41.779 42.059 0.065 0.000 0.895 326 L HN 0.332 nan 8.230 nan 0.000 0.433 327 D N 0.033 120.483 120.400 0.084 0.000 2.178 327 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 327 D C 2.096 178.432 176.300 0.060 0.000 0.980 327 D CA 1.270 55.301 54.000 0.050 0.000 0.842 327 D CB 0.012 40.834 40.800 0.036 0.000 0.948 327 D HN 0.419 nan 8.370 nan 0.000 0.472 328 A N 0.407 123.305 122.820 0.130 0.000 1.930 328 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 328 A C 2.031 179.682 177.584 0.112 0.000 1.175 328 A CA 1.775 53.912 52.037 0.166 0.000 0.627 328 A CB -0.794 18.383 19.000 0.295 0.000 0.815 328 A HN 0.336 nan 8.150 nan 0.000 0.443 329 H N -0.173 118.867 119.070 -0.049 0.000 2.357 329 H HA 0.007 4.563 4.556 -0.001 0.000 0.301 329 H C 1.718 176.778 175.328 -0.447 0.000 1.082 329 H CA 1.933 57.683 56.048 -0.497 0.000 1.342 329 H CB -0.193 29.206 29.762 -0.605 0.000 1.389 329 H HN 0.424 nan 8.280 nan 0.000 0.511 330 I N 0.719 121.162 120.570 -0.212 0.000 2.113 330 I HA -0.249 3.920 4.170 -0.001 0.000 0.238 330 I C 2.535 178.536 176.117 -0.194 0.000 1.070 330 I CA 1.775 62.954 61.300 -0.201 0.000 1.332 330 I CB -0.485 37.468 38.000 -0.079 0.000 1.044 330 I HN 0.518 nan 8.210 nan 0.000 0.402 331 E N 2.006 122.137 120.200 -0.114 0.000 2.171 331 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 331 E C 2.054 178.602 176.600 -0.087 0.000 0.997 331 E CA 1.496 57.851 56.400 -0.076 0.000 0.810 331 E CB -0.337 29.346 29.700 -0.028 0.000 0.738 331 E HN 0.481 nan 8.360 nan 0.000 0.467 332 A N 1.078 123.820 122.820 -0.131 0.000 1.898 332 A HA -0.001 4.319 4.320 -0.001 0.000 0.214 332 A C 2.465 179.960 177.584 -0.150 0.000 1.183 332 A CA 1.143 53.123 52.037 -0.095 0.000 0.622 332 A CB -0.483 18.516 19.000 -0.001 0.000 0.824 332 A HN 0.193 nan 8.150 nan 0.000 0.444 333 V N 0.709 120.443 119.914 -0.300 0.000 2.323 333 V HA -0.180 3.939 4.120 -0.001 0.000 0.244 333 V C 2.250 178.277 176.094 -0.112 0.000 1.041 333 V CA 1.861 64.020 62.300 -0.234 0.000 1.025 333 V CB -0.701 30.909 31.823 -0.355 0.000 0.656 333 V HN 0.752 nan 8.190 nan 0.000 0.451 334 I N -1.605 118.910 120.570 -0.092 0.000 3.735 334 I HA 0.231 4.400 4.170 -0.001 0.000 0.310 334 I C 0.464 176.556 176.117 -0.042 0.000 1.270 334 I CA -0.035 61.247 61.300 -0.029 0.000 1.207 334 I CB -0.396 37.586 38.000 -0.030 0.000 1.013 334 I HN 0.090 nan 8.210 nan 0.000 0.452 335 D N 2.690 123.058 120.400 -0.053 0.000 2.412 335 D HA 0.260 4.899 4.640 -0.001 0.000 0.257 335 D C 1.443 177.721 176.300 -0.036 0.000 1.217 335 D CA 1.463 55.439 54.000 -0.039 0.000 0.897 335 D CB 0.472 41.253 40.800 -0.032 0.000 1.132 335 D HN 0.538 nan 8.370 nan 0.000 0.493 336 G N 2.818 111.600 108.800 -0.030 0.000 2.198 336 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 336 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 336 G C 0.067 174.946 174.900 -0.035 0.000 1.025 336 G CA 0.294 45.377 45.100 -0.029 0.000 0.769 336 G HN 0.544 nan 8.290 nan 0.000 0.507 337 V N 0.241 120.134 119.914 -0.035 0.000 2.266 337 V HA 0.258 4.378 4.120 -0.001 0.000 0.271 337 V C -0.427 175.653 176.094 -0.023 0.000 1.032 337 V CA -0.811 61.468 62.300 -0.036 0.000 0.806 337 V CB 1.460 33.261 31.823 -0.037 0.000 1.052 337 V HN 0.087 nan 8.190 nan 0.000 0.449 338 P HA -0.087 nan 4.420 nan 0.000 0.215 338 P C -1.079 176.205 177.300 -0.027 0.000 1.157 338 P CA 1.371 64.458 63.100 -0.023 0.000 0.874 338 P CB -0.676 31.015 31.700 -0.014 0.000 0.790 339 P HA 0.179 nan 4.420 nan 0.000 0.255 339 P C -0.258 177.007 177.300 -0.058 0.000 1.357 339 P CA 0.234 63.314 63.100 -0.033 0.000 0.839 339 P CB -0.305 31.377 31.700 -0.030 0.000 1.356 340 A N 0.674 123.460 122.820 -0.058 0.000 2.409 340 A HA 0.307 4.627 4.320 -0.001 0.000 0.262 340 A C 0.017 177.433 177.584 -0.280 0.000 1.113 340 A CA -0.084 51.818 52.037 -0.225 0.000 0.790 340 A CB -0.001 18.938 19.000 -0.102 0.000 1.046 340 A HN 0.050 nan 8.150 nan 0.000 0.496 341 E N 2.193 122.139 120.200 -0.424 0.000 2.186 341 E HA 0.485 4.834 4.350 -0.001 0.000 0.255 341 E C -1.443 174.984 176.600 -0.289 0.000 0.881 341 E CA -0.282 55.948 56.400 -0.283 0.000 0.752 341 E CB 1.196 30.758 29.700 -0.230 0.000 1.176 341 E HN 0.334 nan 8.360 nan 0.000 0.421 342 V N 7.020 126.811 119.914 -0.204 0.000 2.370 342 V HA 0.505 4.624 4.120 -0.001 0.000 0.279 342 V C -1.644 174.382 176.094 -0.113 0.000 1.029 342 V CA -1.292 60.908 62.300 -0.167 0.000 0.870 342 V CB 0.901 32.642 31.823 -0.136 0.000 0.984 342 V HN 0.712 nan 8.190 nan 0.000 0.451 343 P HA 0.441 nan 4.420 nan 0.000 0.284 343 P C -0.587 176.683 177.300 -0.050 0.000 1.287 343 P CA -0.791 62.268 63.100 -0.068 0.000 0.824 343 P CB 0.976 32.638 31.700 -0.064 0.000 1.180 344 E N 0.734 120.912 120.200 -0.036 0.000 2.344 344 E HA 0.188 4.537 4.350 -0.001 0.000 0.270 344 E C -1.959 174.630 176.600 -0.019 0.000 1.021 344 E CA -1.234 55.152 56.400 -0.024 0.000 0.887 344 E CB -0.314 29.375 29.700 -0.019 0.000 0.997 344 E HN 0.294 nan 8.360 nan 0.000 0.429 345 P HA 0.172 nan 4.420 nan 0.000 0.271 345 P C -0.420 176.881 177.300 0.001 0.000 1.226 345 P CA 0.126 63.224 63.100 -0.004 0.000 0.765 345 P CB 0.328 32.030 31.700 0.004 0.000 0.835 346 I N 1.930 122.501 120.570 0.002 0.000 2.336 346 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 346 I C 0.819 176.943 176.117 0.012 0.000 0.991 346 I CA -0.655 60.648 61.300 0.004 0.000 1.227 346 I CB 1.225 39.225 38.000 -0.001 0.000 1.366 346 I HN 0.306 nan 8.210 nan 0.000 0.466 347 E N 7.578 127.787 120.200 0.015 0.000 2.194 347 E HA 0.250 4.600 4.350 -0.001 0.000 0.284 347 E C -1.014 175.599 176.600 0.022 0.000 1.035 347 E CA -0.542 55.872 56.400 0.023 0.000 0.836 347 E CB 0.784 30.499 29.700 0.025 0.000 1.070 347 E HN 0.615 nan 8.360 nan 0.000 0.401 348 Q N 3.972 123.788 119.800 0.026 0.000 2.372 348 Q HA 0.498 4.837 4.340 -0.001 0.000 0.273 348 Q C -0.716 175.306 176.000 0.037 0.000 1.078 348 Q CA -1.118 54.696 55.803 0.019 0.000 0.806 348 Q CB 1.941 30.678 28.738 -0.003 0.000 1.332 348 Q HN 0.345 nan 8.270 nan 0.000 0.435 349 R N 0.724 121.247 120.500 0.037 0.000 2.707 349 R HA 0.145 4.484 4.340 -0.001 0.000 0.270 349 R C -0.301 176.031 176.300 0.054 0.000 1.083 349 R CA -0.543 55.600 56.100 0.073 0.000 1.182 349 R CB 0.699 31.049 30.300 0.084 0.000 1.084 349 R HN 0.669 nan 8.270 nan 0.000 0.528 350 W N 4.154 125.367 121.300 -0.145 0.000 2.264 350 W HA -0.029 4.630 4.660 -0.001 0.000 0.331 350 W C -0.149 176.144 176.519 -0.377 0.000 1.364 350 W CA 0.095 57.257 57.345 -0.305 0.000 1.253 350 W CB 0.238 29.422 29.460 -0.459 0.000 1.215 350 W HN 0.573 nan 8.180 nan 0.000 0.561 351 L N 4.858 125.493 121.223 -0.981 0.000 3.660 351 L HA -0.349 3.991 4.340 -0.001 0.000 0.440 351 L C 1.519 178.200 176.870 -0.315 0.000 1.262 351 L CA 0.411 54.820 54.840 -0.719 0.000 0.837 351 L CB -1.801 39.821 42.059 -0.728 0.000 1.689 351 L HN 0.656 nan 8.230 nan 0.000 0.890 352 A N -1.006 121.678 122.820 -0.228 0.000 1.898 352 A HA 0.061 4.381 4.320 -0.001 0.000 0.216 352 A C 1.212 178.736 177.584 -0.100 0.000 1.181 352 A CA 1.912 53.884 52.037 -0.108 0.000 0.620 352 A CB 0.077 19.033 19.000 -0.073 0.000 0.819 352 A HN 0.508 nan 8.150 nan 0.000 0.442 353 S N -1.226 114.395 115.700 -0.132 0.000 2.652 353 S HA 0.466 4.935 4.470 -0.001 0.000 0.273 353 S C -1.149 173.373 174.600 -0.130 0.000 1.172 353 S CA -0.427 57.711 58.200 -0.104 0.000 1.009 353 S CB 1.051 64.209 63.200 -0.070 0.000 1.094 353 S HN 0.194 nan 8.310 nan 0.000 0.471 354 T N 6.445 120.927 114.554 -0.121 0.000 3.154 354 T HA 0.345 4.694 4.350 -0.001 0.000 0.381 354 T C -1.604 173.053 174.700 -0.071 0.000 1.368 354 T CA -0.873 61.158 62.100 -0.115 0.000 1.155 354 T CB 1.113 69.900 68.868 -0.135 0.000 1.120 354 T HN 0.454 nan 8.240 nan 0.000 0.570 355 P HA 0.172 nan 4.420 nan 0.000 0.215 355 P C 0.707 177.989 177.300 -0.029 0.000 1.157 355 P CA 0.614 63.691 63.100 -0.038 0.000 0.859 355 P CB -0.092 31.590 31.700 -0.032 0.000 0.786 356 G N 0.410 109.193 108.800 -0.027 0.000 3.405 356 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.676 356 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.676 356 G C -0.296 174.601 174.900 -0.005 0.000 1.039 356 G CA -0.765 44.326 45.100 -0.016 0.000 0.855 356 G HN 0.284 nan 8.290 nan 0.000 0.443 357 R N 2.057 122.560 120.500 0.006 0.000 4.164 357 R HA 0.453 4.792 4.340 -0.001 0.000 0.195 357 R C 1.458 177.765 176.300 0.012 0.000 1.712 357 R CA 1.347 57.453 56.100 0.010 0.000 1.457 357 R CB -0.822 29.491 30.300 0.021 0.000 1.387 357 R HN 2.323 nan 8.270 nan 0.000 0.785 358 G N 0.351 109.152 108.800 0.003 0.000 2.645 358 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.246 358 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.246 358 G C 0.442 175.347 174.900 0.009 0.000 1.322 358 G CA -0.191 44.908 45.100 -0.003 0.000 0.898 358 G HN 0.519 nan 8.290 nan 0.000 0.573 359 G N -1.519 107.276 108.800 -0.008 0.000 2.798 359 G HA2 0.352 4.312 3.960 -0.001 0.000 0.202 359 G HA3 0.352 4.312 3.960 -0.001 0.000 0.202 359 G C 0.657 175.524 174.900 -0.056 0.000 1.149 359 G CA 0.415 45.508 45.100 -0.010 0.000 0.713 359 G HN 0.605 nan 8.290 nan 0.000 0.749 360 R N 1.916 122.376 120.500 -0.067 0.000 2.205 360 R HA 0.437 4.776 4.340 -0.001 0.000 0.342 360 R C 0.298 176.537 176.300 -0.101 0.000 1.058 360 R CA -0.085 55.957 56.100 -0.096 0.000 0.904 360 R CB 0.530 30.779 30.300 -0.086 0.000 1.089 360 R HN 0.280 nan 8.270 nan 0.000 0.471 361 G N 4.176 112.901 108.800 -0.124 0.000 2.557 361 G HA2 0.442 4.402 3.960 -0.001 0.000 0.292 361 G HA3 0.442 4.402 3.960 -0.001 0.000 0.292 361 G C -2.394 172.398 174.900 -0.180 0.000 1.237 361 G CA -0.964 44.060 45.100 -0.126 0.000 0.978 361 G HN 0.298 nan 8.290 nan 0.000 0.498 362 P HA 0.341 nan 4.420 nan 0.000 0.273 362 P C -0.306 176.720 177.300 -0.457 0.000 1.250 362 P CA -0.218 62.696 63.100 -0.310 0.000 0.793 362 P CB 0.541 32.059 31.700 -0.303 0.000 1.011 363 A N 1.145 123.548 122.820 -0.696 0.000 2.404 363 A HA 0.506 4.825 4.320 -0.001 0.000 0.273 363 A C 0.268 176.879 177.584 -1.621 0.000 1.144 363 A CA 0.245 51.661 52.037 -1.034 0.000 0.806 363 A CB -0.840 17.537 19.000 -1.040 0.000 1.080 363 A HN 0.527 nan 8.150 nan 0.000 0.509 364 S N 1.544 116.610 115.700 -1.057 0.000 2.595 364 S HA 0.791 5.260 4.470 -0.001 0.000 0.281 364 S C -0.843 173.611 174.600 -0.245 0.000 1.117 364 S CA -0.967 56.793 58.200 -0.733 0.000 0.873 364 S CB 1.847 64.845 63.200 -0.337 0.000 1.108 364 S HN 0.711 nan 8.310 nan 0.000 0.477 365 K N 0.969 121.420 120.400 0.085 0.000 2.579 365 K HA 0.564 4.884 4.320 -0.001 0.000 0.250 365 K C -1.166 175.428 176.600 -0.010 0.000 0.952 365 K CA -0.113 56.262 56.287 0.146 0.000 0.857 365 K CB 1.689 34.378 32.500 0.316 0.000 1.123 365 K HN 0.797 nan 8.250 nan 0.000 0.433 366 T N 3.614 118.058 114.554 -0.183 0.000 2.792 366 T HA 0.526 4.875 4.350 -0.001 0.000 0.280 366 T C -1.137 173.428 174.700 -0.226 0.000 0.990 366 T CA -0.664 61.248 62.100 -0.313 0.000 0.960 366 T CB 0.352 68.796 68.868 -0.708 0.000 0.939 366 T HN 0.598 nan 8.240 nan 0.000 0.439 367 K N 2.882 123.191 120.400 -0.151 0.000 2.221 367 K HA 0.814 5.133 4.320 -0.001 0.000 0.258 367 K C -0.565 176.100 176.600 0.109 0.000 0.944 367 K CA -0.936 55.244 56.287 -0.179 0.000 0.823 367 K CB 2.110 34.241 32.500 -0.615 0.000 1.113 367 K HN 0.646 nan 8.250 nan 0.000 0.431 368 A N 1.208 124.140 122.820 0.188 0.000 2.387 368 A HA 0.955 5.274 4.320 -0.001 0.000 0.298 368 A C -0.612 177.238 177.584 0.444 0.000 1.165 368 A CA -0.667 51.561 52.037 0.319 0.000 0.814 368 A CB 1.887 21.085 19.000 0.330 0.000 1.357 368 A HN 0.748 nan 8.150 nan 0.000 0.443 369 G N -1.522 107.472 108.800 0.324 0.000 2.616 369 G HA2 0.516 4.475 3.960 -0.001 0.000 0.294 369 G HA3 0.516 4.475 3.960 -0.001 0.000 0.294 369 G C -1.850 173.116 174.900 0.110 0.000 1.489 369 G CA -0.488 44.772 45.100 0.266 0.000 0.836 369 G HN 0.525 nan 8.290 nan 0.000 0.527 370 Y N -0.556 119.814 120.300 0.117 0.000 2.354 370 Y HA 0.735 5.285 4.550 -0.001 0.000 0.322 370 Y C 0.614 176.581 175.900 0.111 0.000 1.253 370 Y CA -0.376 57.771 58.100 0.079 0.000 1.272 370 Y CB 1.874 40.361 38.460 0.045 0.000 1.255 370 Y HN 0.309 nan 8.280 nan 0.000 0.500 371 L N 2.778 124.173 121.223 0.287 0.000 2.441 371 L HA 0.460 4.799 4.340 -0.001 0.000 0.270 371 L C 0.425 177.412 176.870 0.196 0.000 0.973 371 L CA -0.506 54.461 54.840 0.211 0.000 0.842 371 L CB 2.024 44.178 42.059 0.160 0.000 1.239 371 L HN 0.673 nan 8.230 nan 0.000 0.406 372 R N 1.102 121.696 120.500 0.156 0.000 2.100 372 R HA 0.147 4.487 4.340 -0.001 0.000 0.220 372 R C 0.102 176.464 176.300 0.103 0.000 1.091 372 R CA 0.845 57.018 56.100 0.122 0.000 0.986 372 R CB 0.338 30.691 30.300 0.088 0.000 0.888 372 R HN 0.460 nan 8.270 nan 0.000 0.444 373 K N 0.007 120.465 120.400 0.096 0.000 2.378 373 K HA 0.291 4.610 4.320 -0.001 0.000 0.244 373 K C -0.846 175.805 176.600 0.085 0.000 1.039 373 K CA -1.061 55.273 56.287 0.079 0.000 0.863 373 K CB 1.682 34.219 32.500 0.061 0.000 1.326 373 K HN -0.057 nan 8.250 nan 0.000 0.460 374 R N 0.659 121.201 120.500 0.071 0.000 2.694 374 R HA 0.175 4.514 4.340 -0.001 0.000 0.268 374 R C -0.531 175.810 176.300 0.069 0.000 1.061 374 R CA -0.414 55.728 56.100 0.070 0.000 1.133 374 R CB 0.017 30.352 30.300 0.059 0.000 1.020 374 R HN 0.384 nan 8.270 nan 0.000 0.475 375 L N 2.783 124.049 121.223 0.070 0.000 2.525 375 L HA 0.024 4.364 4.340 -0.001 0.000 0.278 375 L C 0.834 177.732 176.870 0.046 0.000 1.218 375 L CA 0.186 55.062 54.840 0.060 0.000 0.878 375 L CB 0.433 42.525 42.059 0.056 0.000 1.127 375 L HN 0.923 nan 8.230 nan 0.000 0.492 376 T N -1.655 112.921 114.554 0.037 0.000 2.802 376 T HA 0.014 4.364 4.350 -0.001 0.000 0.305 376 T C 0.863 175.581 174.700 0.029 0.000 1.053 376 T CA -0.816 61.302 62.100 0.030 0.000 1.058 376 T CB 0.791 69.673 68.868 0.025 0.000 0.988 376 T HN 0.528 nan 8.240 nan 0.000 0.539 377 D N 1.320 121.736 120.400 0.027 0.000 2.133 377 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 377 D C 2.234 178.555 176.300 0.035 0.000 0.997 377 D CA 1.585 55.603 54.000 0.031 0.000 0.840 377 D CB -0.225 40.589 40.800 0.023 0.000 0.947 377 D HN 0.781 nan 8.370 nan 0.000 0.452 378 R N 0.805 121.318 120.500 0.022 0.000 2.189 378 R HA 0.020 4.359 4.340 -0.001 0.000 0.218 378 R C 1.946 178.249 176.300 0.005 0.000 1.074 378 R CA 0.877 56.986 56.100 0.014 0.000 0.991 378 R CB -0.747 29.554 30.300 0.002 0.000 0.883 378 R HN 0.207 nan 8.270 nan 0.000 0.457 379 Q N 0.484 120.283 119.800 -0.001 0.000 2.137 379 Q HA 0.109 4.449 4.340 -0.001 0.000 0.198 379 Q C 2.070 178.091 176.000 0.036 0.000 0.960 379 Q CA 1.208 56.995 55.803 -0.028 0.000 0.847 379 Q CB -0.056 28.648 28.738 -0.056 0.000 0.915 379 Q HN 0.377 nan 8.270 nan 0.000 0.448 380 I N 0.724 121.345 120.570 0.085 0.000 2.226 380 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 380 I C 2.589 178.852 176.117 0.244 0.000 1.100 380 I CA 1.212 62.625 61.300 0.187 0.000 1.374 380 I CB -0.214 37.877 38.000 0.151 0.000 1.057 380 I HN 0.219 nan 8.210 nan 0.000 0.413 381 Q N 1.615 121.504 119.800 0.149 0.000 2.077 381 Q HA -0.245 4.094 4.340 -0.001 0.000 0.206 381 Q C 2.189 178.258 176.000 0.115 0.000 0.989 381 Q CA 2.594 58.478 55.803 0.134 0.000 0.853 381 Q CB -0.324 28.459 28.738 0.076 0.000 0.907 381 Q HN 0.491 nan 8.270 nan 0.000 0.418 382 A N -0.438 122.413 122.820 0.052 0.000 1.933 382 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 382 A C 2.288 179.872 177.584 0.001 0.000 1.175 382 A CA 1.615 53.645 52.037 -0.010 0.000 0.628 382 A CB -0.797 18.155 19.000 -0.081 0.000 0.814 382 A HN 0.304 nan 8.150 nan 0.000 0.444 383 V N -1.649 118.313 119.914 0.081 0.000 2.270 383 V HA -0.274 3.845 4.120 -0.001 0.000 0.245 383 V C 2.333 178.471 176.094 0.072 0.000 1.043 383 V CA 2.059 64.437 62.300 0.130 0.000 1.014 383 V CB -1.019 30.979 31.823 0.291 0.000 0.645 383 V HN 0.714 nan 8.190 nan 0.000 0.447 384 Y N 1.242 121.476 120.300 -0.109 0.000 2.224 384 Y HA -0.287 4.263 4.550 -0.001 0.000 0.289 384 Y C 2.621 178.435 175.900 -0.142 0.000 1.146 384 Y CA 2.220 60.074 58.100 -0.410 0.000 1.182 384 Y CB -0.027 38.136 38.460 -0.496 0.000 0.983 384 Y HN 0.390 nan 8.280 nan 0.000 0.524 385 E N 0.582 120.781 120.200 -0.002 0.000 2.038 385 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 385 E C 1.673 178.310 176.600 0.063 0.000 1.000 385 E CA 2.174 58.593 56.400 0.031 0.000 0.803 385 E CB -0.523 29.196 29.700 0.032 0.000 0.750 385 E HN 0.456 nan 8.360 nan 0.000 0.448 386 N N -0.642 118.050 118.700 -0.013 0.000 2.409 386 N HA -0.058 4.682 4.740 -0.001 0.000 0.179 386 N C 1.289 176.924 175.510 0.208 0.000 1.032 386 N CA 0.853 53.912 53.050 0.016 0.000 0.898 386 N CB -0.021 38.300 38.487 -0.278 0.000 0.971 386 N HN 0.282 nan 8.380 nan 0.000 0.441 387 M N 0.282 119.905 119.600 0.038 0.000 2.506 387 M HA 0.044 4.524 4.480 -0.001 0.000 0.260 387 M C 1.528 177.653 176.300 -0.291 0.000 1.104 387 M CA 0.788 56.083 55.300 -0.008 0.000 1.112 387 M CB -0.911 31.695 32.600 0.009 0.000 1.401 387 M HN -0.006 nan 8.290 nan 0.000 0.473 388 T N -1.137 113.191 114.554 -0.377 0.000 2.814 388 T HA -0.036 4.313 4.350 -0.001 0.000 0.254 388 T C 0.239 174.658 174.700 -0.468 0.000 1.037 388 T CA 0.954 62.724 62.100 -0.549 0.000 1.143 388 T CB -0.259 68.173 68.868 -0.726 0.000 0.866 388 T HN 0.367 nan 8.240 nan 0.000 0.431 389 H N 2.127 121.123 119.070 -0.124 0.000 2.787 389 H HA 0.459 5.014 4.556 -0.001 0.000 0.275 389 H C 0.265 175.602 175.328 0.015 0.000 1.183 389 H CA -0.263 55.749 56.048 -0.060 0.000 1.290 389 H CB -0.460 29.286 29.762 -0.027 0.000 1.438 389 H HN 0.317 nan 8.280 nan 0.000 0.487 390 M N 0.035 119.570 119.600 -0.108 0.000 3.568 390 M HA 0.354 4.833 4.480 -0.001 0.000 0.386 390 M C -1.411 174.657 176.300 -0.387 0.000 1.765 390 M CA -0.590 54.476 55.300 -0.390 0.000 0.568 390 M CB 0.920 33.082 32.600 -0.730 0.000 1.428 390 M HN 0.154 nan 8.290 nan 0.000 0.493 391 D N 1.919 122.180 120.400 -0.232 0.000 2.425 391 D HA 0.280 4.919 4.640 -0.001 0.000 0.247 391 D C 1.323 177.478 176.300 -0.240 0.000 1.147 391 D CA 2.148 56.031 54.000 -0.196 0.000 0.879 391 D CB 1.484 42.216 40.800 -0.113 0.000 1.179 391 D HN 0.904 nan 8.370 nan 0.000 0.456 392 G N 2.763 111.438 108.800 -0.208 0.000 2.205 392 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.261 392 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.261 392 G C 0.522 175.257 174.900 -0.275 0.000 0.980 392 G CA -0.266 44.723 45.100 -0.185 0.000 0.632 392 G HN 0.510 nan 8.290 nan 0.000 0.533 393 I N 2.295 122.593 120.570 -0.454 0.000 2.452 393 I HA 0.200 4.369 4.170 -0.001 0.000 0.287 393 I C 1.006 177.007 176.117 -0.194 0.000 1.079 393 I CA -0.387 60.544 61.300 -0.615 0.000 1.387 393 I CB 0.781 38.217 38.000 -0.939 0.000 1.404 393 I HN 0.037 nan 8.210 nan 0.000 0.522 394 D N 4.986 125.508 120.400 0.203 0.000 2.091 394 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 394 D C 0.096 176.491 176.300 0.159 0.000 0.980 394 D CA 1.829 55.936 54.000 0.178 0.000 0.831 394 D CB 0.244 41.183 40.800 0.232 0.000 0.987 394 D HN 0.522 nan 8.370 nan 0.000 0.460 395 Y N -0.313 120.011 120.300 0.041 0.000 2.457 395 Y HA 0.490 5.039 4.550 -0.001 0.000 0.343 395 Y C -0.765 175.100 175.900 -0.059 0.000 0.994 395 Y CA -0.667 57.422 58.100 -0.018 0.000 1.031 395 Y CB 2.322 40.790 38.460 0.013 0.000 1.246 395 Y HN -0.071 nan 8.280 nan 0.000 0.449 396 G N 2.878 111.199 108.800 -0.799 0.000 2.753 396 G HA2 0.772 4.731 3.960 -0.001 0.000 0.295 396 G HA3 0.772 4.731 3.960 -0.001 0.000 0.295 396 G C -2.105 172.518 174.900 -0.462 0.000 1.437 396 G CA -0.236 44.500 45.100 -0.606 0.000 1.094 396 G HN 1.055 nan 8.290 nan 0.000 0.540 397 A N 0.719 123.420 122.820 -0.200 0.000 2.609 397 A HA 0.869 5.189 4.320 -0.001 0.000 0.291 397 A C -1.502 176.118 177.584 0.059 0.000 1.096 397 A CA -0.665 51.336 52.037 -0.059 0.000 0.684 397 A CB 1.974 20.944 19.000 -0.052 0.000 1.282 397 A HN 1.438 nan 8.150 nan 0.000 0.412 398 V N 0.963 120.961 119.914 0.141 0.000 2.409 398 V HA 0.421 4.541 4.120 -0.001 0.000 0.290 398 V C -1.482 174.731 176.094 0.198 0.000 1.017 398 V CA -0.371 61.955 62.300 0.044 0.000 0.841 398 V CB 1.071 32.919 31.823 0.040 0.000 1.003 398 V HN 0.760 nan 8.190 nan 0.000 0.426 399 W N 5.438 126.617 121.300 -0.201 0.000 2.391 399 W HA 0.690 5.349 4.660 -0.001 0.000 0.311 399 W C -0.541 175.877 176.519 -0.169 0.000 1.087 399 W CA -1.425 55.834 57.345 -0.143 0.000 1.209 399 W CB 1.345 30.759 29.460 -0.078 0.000 1.273 399 W HN 0.315 nan 8.180 nan 0.000 0.482 400 L N 5.526 126.759 121.223 0.016 0.000 2.426 400 L HA 0.363 4.702 4.340 -0.001 0.000 0.255 400 L C -0.069 176.778 176.870 -0.037 0.000 1.080 400 L CA -0.210 54.619 54.840 -0.018 0.000 0.960 400 L CB -0.065 41.981 42.059 -0.022 0.000 1.326 400 L HN 0.198 nan 8.230 nan 0.000 0.441 401 I N 1.777 122.379 120.570 0.054 0.000 2.471 401 I HA 0.213 4.383 4.170 -0.001 0.000 0.286 401 I C 1.347 177.508 176.117 0.074 0.000 1.079 401 I CA 0.028 61.399 61.300 0.119 0.000 1.398 401 I CB 0.796 39.062 38.000 0.443 0.000 1.403 401 I HN 0.589 nan 8.210 nan 0.000 0.530 402 G N 5.453 114.191 108.800 -0.104 0.000 2.340 402 G HA2 0.177 4.136 3.960 -0.001 0.000 0.245 402 G HA3 0.177 4.136 3.960 -0.001 0.000 0.245 402 G C -1.043 174.211 174.900 0.589 0.000 1.294 402 G CA 0.272 45.367 45.100 -0.008 0.000 0.896 402 G HN 0.498 nan 8.290 nan 0.000 0.522 403 Y N 0.784 121.268 120.300 0.307 0.000 2.829 403 Y HA 0.633 5.183 4.550 -0.001 0.000 0.322 403 Y C 0.798 176.872 175.900 0.290 0.000 1.357 403 Y CA 0.357 58.642 58.100 0.307 0.000 1.081 403 Y CB 1.392 39.933 38.460 0.135 0.000 1.339 403 Y HN 1.456 nan 8.280 nan 0.000 0.469 404 G N 0.787 109.357 108.800 -0.384 0.000 2.503 404 G HA2 0.311 4.270 3.960 -0.001 0.000 0.235 404 G HA3 0.311 4.270 3.960 -0.001 0.000 0.235 404 G C 0.861 175.678 174.900 -0.139 0.000 1.179 404 G CA 0.865 45.844 45.100 -0.202 0.000 0.944 404 G HN 2.245 nan 8.290 nan 0.000 0.580 405 G N -0.267 108.522 108.800 -0.018 0.000 2.602 405 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.310 405 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.310 405 G C 1.173 176.055 174.900 -0.030 0.000 1.183 405 G CA 1.818 46.916 45.100 -0.004 0.000 0.979 405 G HN 1.778 nan 8.290 nan 0.000 0.545 406 K N 0.514 120.897 120.400 -0.028 0.000 2.432 406 K HA 0.382 4.701 4.320 -0.001 0.000 0.196 406 K C 2.558 179.152 176.600 -0.011 0.000 1.038 406 K CA 1.356 57.637 56.287 -0.011 0.000 0.986 406 K CB -0.233 32.270 32.500 0.004 0.000 0.782 406 K HN 0.378 nan 8.250 nan 0.000 0.485 407 V N 1.400 121.273 119.914 -0.068 0.000 2.407 407 V HA -0.233 3.887 4.120 -0.001 0.000 0.248 407 V C 1.212 177.277 176.094 -0.048 0.000 1.055 407 V CA 1.696 63.941 62.300 -0.091 0.000 1.049 407 V CB -0.514 31.108 31.823 -0.335 0.000 0.662 407 V HN 0.377 nan 8.190 nan 0.000 0.455 408 N N 0.407 119.076 118.700 -0.053 0.000 2.571 408 N HA -0.084 4.656 4.740 -0.001 0.000 0.189 408 N C 1.855 177.369 175.510 0.008 0.000 1.154 408 N CA 1.290 54.332 53.050 -0.014 0.000 0.907 408 N CB -0.316 38.164 38.487 -0.011 0.000 0.977 408 N HN 0.741 nan 8.380 nan 0.000 0.449 409 T N -2.535 112.025 114.554 0.010 0.000 2.857 409 T HA 0.018 4.368 4.350 -0.001 0.000 0.266 409 T C 1.078 175.799 174.700 0.035 0.000 1.048 409 T CA 0.285 62.398 62.100 0.022 0.000 1.139 409 T CB -0.438 68.444 68.868 0.023 0.000 0.874 409 T HN -0.166 nan 8.240 nan 0.000 0.455 410 V N 2.630 122.569 119.914 0.041 0.000 2.811 410 V HA 0.241 4.360 4.120 -0.001 0.000 0.302 410 V C 0.406 176.541 176.094 0.069 0.000 1.063 410 V CA -0.896 61.441 62.300 0.062 0.000 1.088 410 V CB 0.723 32.587 31.823 0.069 0.000 0.982 410 V HN 0.427 nan 8.190 nan 0.000 0.485 411 D N 4.236 124.688 120.400 0.087 0.000 2.382 411 D HA 0.181 4.821 4.640 -0.001 0.000 0.245 411 D C -1.545 174.822 176.300 0.111 0.000 1.120 411 D CA -1.118 52.937 54.000 0.092 0.000 0.890 411 D CB 1.490 42.349 40.800 0.100 0.000 1.201 411 D HN 0.270 nan 8.370 nan 0.000 0.433 412 P HA -0.178 nan 4.420 nan 0.000 0.216 412 P C 0.539 177.948 177.300 0.180 0.000 1.150 412 P CA 1.474 64.642 63.100 0.113 0.000 0.843 412 P CB 0.121 31.875 31.700 0.090 0.000 0.787 413 A N -0.666 122.270 122.820 0.194 0.000 2.072 413 A HA 0.163 4.482 4.320 -0.001 0.000 0.216 413 A C 2.232 180.056 177.584 0.400 0.000 1.156 413 A CA 1.209 53.407 52.037 0.269 0.000 0.701 413 A CB -1.280 17.812 19.000 0.153 0.000 0.816 413 A HN 0.162 nan 8.150 nan 0.000 0.458 414 A N -0.036 122.972 122.820 0.314 0.000 1.940 414 A HA 0.081 4.400 4.320 -0.001 0.000 0.219 414 A C 1.640 179.515 177.584 0.484 0.000 1.176 414 A CA 1.950 54.206 52.037 0.365 0.000 0.631 414 A CB -0.901 18.249 19.000 0.250 0.000 0.814 414 A HN 0.698 nan 8.150 nan 0.000 0.446 415 T N -5.722 109.007 114.554 0.292 0.000 2.927 415 T HA 0.667 5.016 4.350 -0.001 0.000 0.286 415 T C 0.850 175.373 174.700 -0.295 0.000 1.040 415 T CA -0.125 61.927 62.100 -0.079 0.000 1.010 415 T CB 1.609 70.417 68.868 -0.101 0.000 1.177 415 T HN 0.541 nan 8.240 nan 0.000 0.546 416 A N 0.164 122.472 122.820 -0.854 0.000 2.119 416 A HA 0.312 4.632 4.320 -0.001 0.000 0.217 416 A C 1.034 178.509 177.584 -0.181 0.000 1.153 416 A CA 0.355 51.883 52.037 -0.848 0.000 0.692 416 A CB -0.820 17.584 19.000 -0.994 0.000 0.799 416 A HN 0.735 nan 8.150 nan 0.000 0.458 417 L N 1.062 122.243 121.223 -0.070 0.000 2.283 417 L HA 0.195 4.535 4.340 -0.001 0.000 0.287 417 L C -1.342 175.574 176.870 0.077 0.000 1.073 417 L CA -1.624 53.260 54.840 0.073 0.000 0.822 417 L CB 1.310 43.434 42.059 0.107 0.000 1.186 417 L HN 0.147 nan 8.230 nan 0.000 0.436 418 P HA -0.104 nan 4.420 nan 0.000 0.224 418 P C 0.139 177.433 177.300 -0.011 0.000 1.157 418 P CA 0.630 63.773 63.100 0.072 0.000 0.799 418 P CB 0.341 32.099 31.700 0.097 0.000 0.809 419 Q N 0.770 120.496 119.800 -0.124 0.000 2.641 419 Q HA 0.117 4.457 4.340 -0.001 0.000 0.225 419 Q C 0.491 176.439 176.000 -0.086 0.000 1.309 419 Q CA 0.338 55.978 55.803 -0.271 0.000 0.935 419 Q CB -0.204 27.969 28.738 -0.942 0.000 1.557 419 Q HN -0.002 nan 8.270 nan 0.000 0.563 420 R N 1.075 121.566 120.500 -0.014 0.000 2.791 420 R HA 0.113 4.452 4.340 -0.001 0.000 0.357 420 R C -0.299 176.016 176.300 0.024 0.000 1.173 420 R CA 0.092 56.209 56.100 0.027 0.000 1.060 420 R CB 0.585 30.907 30.300 0.038 0.000 1.406 420 R HN 0.424 nan 8.270 nan 0.000 0.580 421 D N -0.584 119.833 120.400 0.028 0.000 2.335 421 D HA 0.164 4.803 4.640 -0.001 0.000 0.284 421 D C 0.165 176.514 176.300 0.081 0.000 1.096 421 D CA 0.069 54.093 54.000 0.039 0.000 0.844 421 D CB 0.647 41.461 40.800 0.023 0.000 1.454 421 D HN 0.156 nan 8.370 nan 0.000 0.526 422 A N 0.605 123.507 122.820 0.137 0.000 2.406 422 A HA 0.449 4.769 4.320 -0.001 0.000 0.243 422 A C 1.291 179.033 177.584 0.264 0.000 1.082 422 A CA 0.081 52.266 52.037 0.247 0.000 0.786 422 A CB 0.044 19.309 19.000 0.443 0.000 1.029 422 A HN 0.333 nan 8.150 nan 0.000 0.495 423 I N -2.529 118.195 120.570 0.256 0.000 4.312 423 I HA 0.475 4.645 4.170 -0.001 0.000 0.324 423 I C -0.253 176.007 176.117 0.237 0.000 1.298 423 I CA 0.071 61.520 61.300 0.249 0.000 1.231 423 I CB 0.065 38.190 38.000 0.208 0.000 1.152 423 I HN 0.340 nan 8.210 nan 0.000 0.421 424 L N 1.247 122.585 121.223 0.192 0.000 2.465 424 L HA 0.561 4.900 4.340 -0.001 0.000 0.257 424 L C -1.007 175.897 176.870 0.056 0.000 0.988 424 L CA -0.728 54.152 54.840 0.067 0.000 0.827 424 L CB 2.725 44.752 42.059 -0.054 0.000 1.397 424 L HN -0.055 nan 8.230 nan 0.000 0.410 425 K N 1.762 122.142 120.400 -0.034 0.000 2.367 425 K HA 0.453 4.773 4.320 -0.001 0.000 0.263 425 K C -1.203 175.382 176.600 -0.025 0.000 1.000 425 K CA -0.495 55.693 56.287 -0.164 0.000 0.891 425 K CB 2.519 34.812 32.500 -0.345 0.000 1.117 425 K HN 0.240 nan 8.250 nan 0.000 0.443 426 V N 4.130 124.027 119.914 -0.028 0.000 2.407 426 V HA 0.285 4.404 4.120 -0.001 0.000 0.278 426 V C -0.905 175.092 176.094 -0.162 0.000 1.037 426 V CA -0.472 61.774 62.300 -0.090 0.000 0.900 426 V CB 1.090 32.859 31.823 -0.089 0.000 0.983 426 V HN 0.670 nan 8.190 nan 0.000 0.459 427 N N 4.969 123.505 118.700 -0.273 0.000 2.314 427 N HA 0.507 5.247 4.740 -0.001 0.000 0.304 427 N C -1.644 173.557 175.510 -0.514 0.000 1.073 427 N CA -0.199 52.662 53.050 -0.314 0.000 0.822 427 N CB 1.731 40.031 38.487 -0.310 0.000 1.280 427 N HN 0.611 nan 8.380 nan 0.000 0.489 428 Y N 1.419 121.668 120.300 -0.086 0.000 2.464 428 Y HA 0.521 5.070 4.550 -0.001 0.000 0.326 428 Y C -0.047 175.760 175.900 -0.156 0.000 0.969 428 Y CA -0.565 57.490 58.100 -0.075 0.000 1.270 428 Y CB 0.725 39.207 38.460 0.037 0.000 1.103 428 Y HN 0.271 nan 8.280 nan 0.000 0.491 429 I N 2.318 122.829 120.570 -0.099 0.000 2.441 429 I HA 0.500 4.669 4.170 -0.001 0.000 0.295 429 I C 0.104 176.252 176.117 0.052 0.000 0.994 429 I CA -0.588 60.618 61.300 -0.155 0.000 1.144 429 I CB 2.208 39.943 38.000 -0.441 0.000 1.314 429 I HN 0.451 nan 8.210 nan 0.000 0.445 430 T N 3.502 118.158 114.554 0.170 0.000 2.916 430 T HA 0.844 5.193 4.350 -0.001 0.000 0.292 430 T C -0.639 174.264 174.700 0.339 0.000 1.055 430 T CA -0.676 61.616 62.100 0.320 0.000 1.009 430 T CB 1.797 70.978 68.868 0.521 0.000 1.118 430 T HN 0.852 nan 8.240 nan 0.000 0.497 431 G N 1.994 111.048 108.800 0.423 0.000 2.753 431 G HA2 0.600 4.559 3.960 -0.001 0.000 0.295 431 G HA3 0.600 4.559 3.960 -0.001 0.000 0.295 431 G C -1.835 173.149 174.900 0.139 0.000 1.437 431 G CA -0.906 44.285 45.100 0.151 0.000 1.094 431 G HN 0.831 nan 8.290 nan 0.000 0.540 432 W N 0.760 121.869 121.300 -0.319 0.000 2.936 432 W HA 0.719 5.378 4.660 -0.001 0.000 0.338 432 W C 0.335 176.701 176.519 -0.255 0.000 1.121 432 W CA -0.801 56.240 57.345 -0.507 0.000 1.209 432 W CB 2.006 30.846 29.460 -1.033 0.000 1.420 432 W HN 0.705 nan 8.180 nan 0.000 0.516 433 A N 1.434 124.238 122.820 -0.027 0.000 2.044 433 A HA 0.084 4.403 4.320 -0.001 0.000 0.213 433 A C 0.451 178.036 177.584 0.001 0.000 1.169 433 A CA 0.329 52.331 52.037 -0.058 0.000 0.724 433 A CB -0.322 18.662 19.000 -0.027 0.000 0.840 433 A HN 0.683 nan 8.150 nan 0.000 0.463 434 N N -0.180 118.576 118.700 0.094 0.000 2.392 434 N HA 0.277 5.016 4.740 -0.001 0.000 0.283 434 N C -2.404 173.221 175.510 0.191 0.000 1.003 434 N CA -1.685 51.423 53.050 0.096 0.000 0.892 434 N CB 1.920 40.441 38.487 0.056 0.000 1.193 434 N HN -0.176 nan 8.380 nan 0.000 0.487 435 P HA -0.034 nan 4.420 nan 0.000 0.219 435 P C 1.141 178.460 177.300 0.032 0.000 1.146 435 P CA 0.877 64.061 63.100 0.141 0.000 0.808 435 P CB 0.160 31.902 31.700 0.069 0.000 0.779 436 G N -0.280 108.524 108.800 0.008 0.000 2.408 436 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 436 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 436 G C 1.201 176.054 174.900 -0.078 0.000 1.150 436 G CA 0.471 45.552 45.100 -0.032 0.000 0.776 436 G HN 0.325 nan 8.290 nan 0.000 0.542 437 N N 0.124 118.777 118.700 -0.079 0.000 2.449 437 N HA 0.095 4.834 4.740 -0.001 0.000 0.191 437 N C 1.684 176.994 175.510 -0.333 0.000 1.161 437 N CA 0.153 53.148 53.050 -0.093 0.000 0.863 437 N CB 0.180 38.698 38.487 0.051 0.000 0.980 437 N HN 0.521 nan 8.380 nan 0.000 0.458 438 E N 1.494 121.320 120.200 -0.623 0.000 2.038 438 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 438 E C 2.013 178.209 176.600 -0.672 0.000 1.000 438 E CA 1.288 56.990 56.400 -1.164 0.000 0.803 438 E CB -0.035 29.226 29.700 -0.732 0.000 0.750 438 E HN 0.405 nan 8.360 nan 0.000 0.448 439 A N 1.134 123.747 122.820 -0.345 0.000 1.908 439 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 439 A C 2.114 179.604 177.584 -0.156 0.000 1.181 439 A CA 2.135 54.048 52.037 -0.207 0.000 0.627 439 A CB -0.567 18.356 19.000 -0.129 0.000 0.818 439 A HN 0.204 nan 8.150 nan 0.000 0.445 440 K N -0.618 119.704 120.400 -0.130 0.000 2.026 440 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 440 K C 1.779 178.318 176.600 -0.101 0.000 1.048 440 K CA 2.133 58.364 56.287 -0.094 0.000 0.929 440 K CB -0.509 31.939 32.500 -0.086 0.000 0.713 440 K HN 0.629 nan 8.250 nan 0.000 0.439 441 H N -0.173 118.752 119.070 -0.243 0.000 2.357 441 H HA 0.022 4.577 4.556 -0.001 0.000 0.301 441 H C 1.776 177.065 175.328 -0.065 0.000 1.082 441 H CA 1.742 57.697 56.048 -0.155 0.000 1.342 441 H CB -0.103 29.497 29.762 -0.271 0.000 1.389 441 H HN 0.070 nan 8.280 nan 0.000 0.511 442 L N -0.353 120.808 121.223 -0.104 0.000 2.046 442 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 442 L C 2.286 179.155 176.870 -0.001 0.000 1.077 442 L CA 1.671 56.474 54.840 -0.062 0.000 0.747 442 L CB -0.605 41.374 42.059 -0.133 0.000 0.896 442 L HN 0.346 nan 8.230 nan 0.000 0.432 443 T N -1.419 113.132 114.554 -0.006 0.000 2.684 443 T HA -0.274 4.075 4.350 -0.001 0.000 0.267 443 T C 1.335 176.059 174.700 0.041 0.000 1.036 443 T CA 1.725 63.827 62.100 0.005 0.000 1.148 443 T CB -0.464 68.401 68.868 -0.005 0.000 0.863 443 T HN 0.521 nan 8.240 nan 0.000 0.436 444 W N 1.251 122.490 121.300 -0.100 0.000 2.381 444 W HA -0.053 4.606 4.660 -0.001 0.000 0.301 444 W C 2.297 178.779 176.519 -0.062 0.000 1.205 444 W CA 0.535 57.822 57.345 -0.096 0.000 1.285 444 W CB -0.622 28.754 29.460 -0.141 0.000 1.133 444 W HN 0.012 nan 8.180 nan 0.000 0.521 445 V N 1.555 121.513 119.914 0.073 0.000 2.548 445 V HA -0.186 3.933 4.120 -0.001 0.000 0.249 445 V C 2.316 178.302 176.094 -0.178 0.000 1.055 445 V CA 2.070 64.295 62.300 -0.125 0.000 1.065 445 V CB -0.425 31.485 31.823 0.144 0.000 0.681 445 V HN 0.181 nan 8.190 nan 0.000 0.462 446 R N -0.373 120.065 120.500 -0.103 0.000 2.153 446 R HA -0.055 4.285 4.340 -0.001 0.000 0.218 446 R C 2.388 178.629 176.300 -0.100 0.000 1.072 446 R CA 1.201 57.257 56.100 -0.072 0.000 0.990 446 R CB -0.249 30.026 30.300 -0.042 0.000 0.889 446 R HN 0.445 nan 8.270 nan 0.000 0.452 447 K N 1.192 121.487 120.400 -0.175 0.000 2.025 447 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 447 K C 2.024 178.447 176.600 -0.295 0.000 1.049 447 K CA 0.992 57.152 56.287 -0.211 0.000 0.933 447 K CB -0.055 32.313 32.500 -0.220 0.000 0.714 447 K HN 0.137 nan 8.250 nan 0.000 0.438 448 L N 0.270 121.212 121.223 -0.467 0.000 2.012 448 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 448 L C 2.372 179.004 176.870 -0.398 0.000 1.073 448 L CA 1.588 56.131 54.840 -0.495 0.000 0.748 448 L CB -0.381 41.254 42.059 -0.708 0.000 0.891 448 L HN 0.293 nan 8.230 nan 0.000 0.431 449 Y N -0.002 120.002 120.300 -0.494 0.000 2.200 449 Y HA -0.231 4.318 4.550 -0.001 0.000 0.290 449 Y C 2.399 178.133 175.900 -0.276 0.000 1.137 449 Y CA 1.522 59.322 58.100 -0.501 0.000 1.163 449 Y CB -0.311 37.953 38.460 -0.328 0.000 0.988 449 Y HN 0.247 nan 8.280 nan 0.000 0.518 450 A N -0.571 122.188 122.820 -0.103 0.000 2.014 450 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 450 A C 1.784 179.276 177.584 -0.153 0.000 1.163 450 A CA 1.721 53.701 52.037 -0.095 0.000 0.652 450 A CB -0.554 18.418 19.000 -0.045 0.000 0.808 450 A HN 0.446 nan 8.150 nan 0.000 0.449 451 D N -0.370 119.908 120.400 -0.203 0.000 2.123 451 D HA -0.068 4.572 4.640 -0.001 0.000 0.200 451 D C 2.049 178.210 176.300 -0.232 0.000 0.976 451 D CA 1.250 55.136 54.000 -0.190 0.000 0.831 451 D CB -0.269 40.419 40.800 -0.187 0.000 0.974 451 D HN 0.193 nan 8.370 nan 0.000 0.469 452 V N 0.074 119.762 119.914 -0.377 0.000 2.307 452 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 452 V C 1.126 176.901 176.094 -0.531 0.000 1.045 452 V CA 1.329 63.322 62.300 -0.512 0.000 1.024 452 V CB -0.528 30.821 31.823 -0.789 0.000 0.651 452 V HN 0.226 nan 8.190 nan 0.000 0.449 453 Y N 0.027 120.144 120.300 -0.305 0.000 2.645 453 Y HA 0.554 5.103 4.550 -0.001 0.000 0.307 453 Y C 1.807 177.602 175.900 -0.174 0.000 1.151 453 Y CA -0.319 57.626 58.100 -0.258 0.000 1.291 453 Y CB -0.981 37.243 38.460 -0.393 0.000 1.135 453 Y HN 0.124 nan 8.280 nan 0.000 0.523 454 A N -0.014 122.776 122.820 -0.051 0.000 1.940 454 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 454 A C 2.115 179.690 177.584 -0.015 0.000 1.176 454 A CA 1.779 53.791 52.037 -0.040 0.000 0.631 454 A CB -0.212 18.753 19.000 -0.059 0.000 0.814 454 A HN 0.521 nan 8.150 nan 0.000 0.446 455 E N -0.583 119.615 120.200 -0.003 0.000 2.150 455 E HA -0.090 4.260 4.350 -0.001 0.000 0.193 455 E C 0.825 177.429 176.600 0.006 0.000 0.985 455 E CA 1.343 57.745 56.400 0.003 0.000 0.814 455 E CB -0.172 29.534 29.700 0.009 0.000 0.752 455 E HN 0.738 nan 8.360 nan 0.000 0.466 456 T N -2.342 112.221 114.554 0.015 0.000 3.256 456 T HA 0.458 4.807 4.350 -0.001 0.000 0.249 456 T C 0.911 175.600 174.700 -0.018 0.000 0.975 456 T CA -0.034 62.064 62.100 -0.003 0.000 1.011 456 T CB 0.523 69.385 68.868 -0.011 0.000 1.127 456 T HN 0.208 nan 8.240 nan 0.000 0.543 457 G N 0.511 109.305 108.800 -0.010 0.000 2.155 457 G HA2 0.042 4.002 3.960 -0.001 0.000 0.257 457 G HA3 0.042 4.002 3.960 -0.001 0.000 0.257 457 G C 1.067 175.963 174.900 -0.005 0.000 0.983 457 G CA 0.235 45.330 45.100 -0.010 0.000 0.676 457 G HN 1.994 nan 8.290 nan 0.000 0.528 458 G N -2.855 105.942 108.800 -0.005 0.000 2.143 458 G HA2 0.146 4.106 3.960 -0.001 0.000 0.249 458 G HA3 0.146 4.106 3.960 -0.001 0.000 0.249 458 G C 0.721 175.607 174.900 -0.023 0.000 0.981 458 G CA 1.322 46.422 45.100 -0.000 0.000 0.665 458 G HN 2.353 nan 8.290 nan 0.000 0.528 459 V N -3.753 116.100 119.914 -0.101 0.000 3.078 459 V HA 0.901 5.021 4.120 -0.001 0.000 0.311 459 V C -2.521 173.223 176.094 -0.583 0.000 1.138 459 V CA -2.197 59.947 62.300 -0.260 0.000 1.007 459 V CB 2.284 34.058 31.823 -0.081 0.000 1.045 459 V HN 0.030 nan 8.190 nan 0.000 0.432 460 P HA 0.228 nan 4.420 nan 0.000 0.225 460 P C -0.006 177.083 177.300 -0.351 0.000 1.813 460 P CA -0.104 62.442 63.100 -0.922 0.000 1.013 460 P CB 0.263 31.393 31.700 -0.951 0.000 1.961 461 V N 3.839 123.614 119.914 -0.233 0.000 2.557 461 V HA -0.018 4.102 4.120 -0.001 0.000 0.301 461 V C -1.660 174.387 176.094 -0.080 0.000 1.026 461 V CA -0.822 61.404 62.300 -0.124 0.000 1.137 461 V CB -0.694 31.079 31.823 -0.082 0.000 0.917 461 V HN 0.282 nan 8.190 nan 0.000 0.484 462 P HA -0.075 nan 4.420 nan 0.000 0.255 462 P C -0.068 177.227 177.300 -0.009 0.000 1.151 462 P CA 0.965 64.050 63.100 -0.025 0.000 0.767 462 P CB 0.211 31.900 31.700 -0.019 0.000 0.736 463 N N 2.152 120.856 118.700 0.008 0.000 3.387 463 N HA 0.136 4.875 4.740 -0.001 0.000 0.322 463 N C 0.102 175.631 175.510 0.031 0.000 1.588 463 N CA -0.641 52.421 53.050 0.019 0.000 0.778 463 N CB 1.145 39.649 38.487 0.028 0.000 1.883 463 N HN 0.053 nan 8.380 nan 0.000 0.628 464 D N 0.143 120.564 120.400 0.035 0.000 2.219 464 D HA -0.011 4.629 4.640 -0.001 0.000 0.205 464 D C 1.534 177.865 176.300 0.052 0.000 0.970 464 D CA 1.142 55.165 54.000 0.038 0.000 0.851 464 D CB 0.401 41.221 40.800 0.033 0.000 0.943 464 D HN 0.162 nan 8.370 nan 0.000 0.488 465 V N -0.357 119.597 119.914 0.067 0.000 2.840 465 V HA 0.057 4.177 4.120 -0.001 0.000 0.234 465 V C 0.945 177.108 176.094 0.117 0.000 1.159 465 V CA 0.267 62.622 62.300 0.091 0.000 1.194 465 V CB 0.157 32.040 31.823 0.101 0.000 0.971 465 V HN -0.037 nan 8.190 nan 0.000 0.494 466 S N 0.906 116.676 115.700 0.117 0.000 2.617 466 S HA 0.398 4.867 4.470 -0.001 0.000 0.269 466 S C -0.166 174.477 174.600 0.072 0.000 1.292 466 S CA -0.010 58.261 58.200 0.117 0.000 1.010 466 S CB 1.172 64.405 63.200 0.056 0.000 0.944 466 S HN 0.494 nan 8.310 nan 0.000 0.536 467 D N 0.109 120.566 120.400 0.095 0.000 3.060 467 D HA 0.404 5.043 4.640 -0.001 0.000 0.326 467 D C 0.625 176.953 176.300 0.045 0.000 1.253 467 D CA 0.681 54.705 54.000 0.039 0.000 0.737 467 D CB -0.195 40.605 40.800 0.000 0.000 1.260 467 D HN 0.800 nan 8.370 nan 0.000 0.542 468 G N 0.719 109.527 108.800 0.014 0.000 2.569 468 G HA2 0.174 4.133 3.960 -0.001 0.000 0.259 468 G HA3 0.174 4.133 3.960 -0.001 0.000 0.259 468 G C 0.008 174.988 174.900 0.133 0.000 1.263 468 G CA -0.104 44.991 45.100 -0.009 0.000 0.928 468 G HN 0.885 nan 8.290 nan 0.000 0.572 469 A N -1.675 121.186 122.820 0.068 0.000 2.437 469 A HA 0.775 5.095 4.320 -0.001 0.000 0.292 469 A C -1.062 176.803 177.584 0.468 0.000 1.173 469 A CA 0.082 52.202 52.037 0.139 0.000 0.785 469 A CB 1.755 20.616 19.000 -0.232 0.000 1.351 469 A HN 2.052 nan 8.150 nan 0.000 0.431 470 Y N 0.631 121.113 120.300 0.303 0.000 2.341 470 Y HA 0.484 5.033 4.550 -0.001 0.000 0.337 470 Y C 0.712 176.835 175.900 0.372 0.000 1.014 470 Y CA -1.268 57.012 58.100 0.301 0.000 1.111 470 Y CB 1.373 39.761 38.460 -0.121 0.000 1.194 470 Y HN 0.564 nan 8.280 nan 0.000 0.462 471 I N 3.968 124.483 120.570 -0.092 0.000 2.394 471 I HA -0.192 3.977 4.170 -0.001 0.000 0.251 471 I C 1.414 177.260 176.117 -0.451 0.000 1.136 471 I CA 1.343 62.453 61.300 -0.317 0.000 1.425 471 I CB -0.284 37.578 38.000 -0.229 0.000 1.079 471 I HN 0.700 nan 8.210 nan 0.000 0.425 472 N N -0.087 118.020 118.700 -0.987 0.000 2.520 472 N HA -0.119 4.621 4.740 -0.001 0.000 0.185 472 N C -0.421 174.932 175.510 -0.261 0.000 1.068 472 N CA 0.714 53.356 53.050 -0.679 0.000 0.911 472 N CB -0.082 37.939 38.487 -0.777 0.000 0.961 472 N HN 0.331 nan 8.380 nan 0.000 0.446 473 Y N 1.002 121.275 120.300 -0.044 0.000 2.960 473 Y HA 0.388 4.937 4.550 -0.001 0.000 0.343 473 Y C -2.070 173.933 175.900 0.170 0.000 1.106 473 Y CA -3.666 54.578 58.100 0.241 0.000 1.221 473 Y CB 0.115 38.724 38.460 0.249 0.000 1.232 473 Y HN -0.047 nan 8.280 nan 0.000 0.577 474 P HA 0.138 nan 4.420 nan 0.000 0.274 474 P C -0.418 176.960 177.300 0.131 0.000 1.231 474 P CA -0.067 63.089 63.100 0.092 0.000 0.790 474 P CB 1.730 33.377 31.700 -0.089 0.000 0.951 475 D N 0.581 121.116 120.400 0.226 0.000 2.386 475 D HA 0.109 4.748 4.640 -0.001 0.000 0.247 475 D C 0.915 177.280 176.300 0.108 0.000 1.336 475 D CA -0.384 53.691 54.000 0.125 0.000 0.976 475 D CB 0.712 41.567 40.800 0.091 0.000 1.257 475 D HN 0.165 nan 8.370 nan 0.000 0.570 476 S N 1.871 117.591 115.700 0.033 0.000 2.555 476 S HA -0.105 4.365 4.470 -0.001 0.000 0.230 476 S C 1.047 175.655 174.600 0.013 0.000 0.978 476 S CA 0.415 58.621 58.200 0.010 0.000 0.934 476 S CB 0.110 63.314 63.200 0.007 0.000 0.766 476 S HN 0.298 nan 8.310 nan 0.000 0.533 477 D N 2.070 122.481 120.400 0.017 0.000 2.264 477 D HA 0.060 4.700 4.640 -0.001 0.000 0.208 477 D C 1.680 178.006 176.300 0.044 0.000 0.966 477 D CA 0.661 54.669 54.000 0.013 0.000 0.864 477 D CB -0.295 40.487 40.800 -0.030 0.000 0.933 477 D HN 0.444 nan 8.370 nan 0.000 0.499 478 L N -0.073 121.196 121.223 0.076 0.000 2.313 478 L HA 0.059 4.398 4.340 -0.001 0.000 0.214 478 L C 2.173 179.151 176.870 0.181 0.000 1.119 478 L CA 0.710 55.629 54.840 0.131 0.000 0.809 478 L CB -0.277 41.883 42.059 0.169 0.000 0.933 478 L HN -0.032 nan 8.230 nan 0.000 0.449 479 A N -1.581 121.308 122.820 0.115 0.000 2.132 479 A HA -0.055 4.265 4.320 -0.001 0.000 0.213 479 A C 0.884 178.523 177.584 0.093 0.000 1.154 479 A CA 0.085 52.184 52.037 0.104 0.000 0.753 479 A CB -0.165 18.709 19.000 -0.211 0.000 0.826 479 A HN 0.238 nan 8.150 nan 0.000 0.469 480 D N 0.572 121.010 120.400 0.063 0.000 2.317 480 D HA 0.153 4.793 4.640 -0.001 0.000 0.252 480 D C -1.623 174.713 176.300 0.060 0.000 1.174 480 D CA -1.594 52.438 54.000 0.053 0.000 0.866 480 D CB 1.464 42.285 40.800 0.035 0.000 1.127 480 D HN 0.086 nan 8.370 nan 0.000 0.467 481 P HA -0.047 nan 4.420 nan 0.000 0.223 481 P C 1.203 178.526 177.300 0.037 0.000 1.151 481 P CA 0.520 63.650 63.100 0.050 0.000 0.787 481 P CB 0.333 32.062 31.700 0.048 0.000 0.788 482 G N 0.350 109.170 108.800 0.032 0.000 2.394 482 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.215 482 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.215 482 G C 1.360 176.274 174.900 0.023 0.000 1.165 482 G CA 0.324 45.438 45.100 0.023 0.000 0.784 482 G HN 0.122 nan 8.290 nan 0.000 0.535 483 L N 0.232 121.473 121.223 0.029 0.000 2.477 483 L HA 0.227 4.567 4.340 -0.001 0.000 0.220 483 L C 0.368 177.272 176.870 0.056 0.000 1.106 483 L CA 0.425 55.286 54.840 0.035 0.000 0.851 483 L CB -0.826 41.249 42.059 0.026 0.000 0.994 483 L HN 0.172 nan 8.230 nan 0.000 0.462 484 N N 0.717 119.450 118.700 0.054 0.000 2.626 484 N HA 0.094 4.834 4.740 -0.001 0.000 0.242 484 N C -0.259 175.274 175.510 0.039 0.000 1.005 484 N CA -0.012 53.072 53.050 0.057 0.000 0.905 484 N CB 0.859 39.389 38.487 0.070 0.000 1.128 484 N HN 0.017 nan 8.380 nan 0.000 0.512 485 T N -0.305 114.265 114.554 0.028 0.000 3.379 485 T HA 0.429 4.778 4.350 -0.001 0.000 0.274 485 T C -0.077 174.628 174.700 0.009 0.000 1.555 485 T CA -0.664 61.446 62.100 0.017 0.000 1.297 485 T CB -0.762 68.114 68.868 0.012 0.000 1.132 485 T HN 0.329 nan 8.240 nan 0.000 0.722 486 S N -0.674 115.030 115.700 0.006 0.000 2.556 486 S HA 0.657 5.127 4.470 -0.001 0.000 0.271 486 S C 0.878 175.475 174.600 -0.005 0.000 1.135 486 S CA -0.672 57.526 58.200 -0.004 0.000 0.858 486 S CB 1.287 64.477 63.200 -0.016 0.000 1.114 486 S HN 0.365 nan 8.310 nan 0.000 0.468 487 G N 0.395 109.190 108.800 -0.008 0.000 3.028 487 G HA2 0.332 4.291 3.960 -0.001 0.000 0.205 487 G HA3 0.332 4.291 3.960 -0.001 0.000 0.205 487 G C -0.094 174.792 174.900 -0.024 0.000 1.182 487 G CA 0.112 45.208 45.100 -0.008 0.000 0.860 487 G HN 0.749 nan 8.290 nan 0.000 0.507 488 V N 2.303 122.193 119.914 -0.039 0.000 2.384 488 V HA 0.316 4.436 4.120 -0.001 0.000 0.287 488 V C -1.707 174.321 176.094 -0.110 0.000 1.020 488 V CA -1.875 60.378 62.300 -0.078 0.000 0.850 488 V CB 2.033 33.809 31.823 -0.078 0.000 0.987 488 V HN 0.078 nan 8.190 nan 0.000 0.436 489 P HA 0.081 nan 4.420 nan 0.000 0.274 489 P C 0.910 177.977 177.300 -0.389 0.000 1.256 489 P CA -0.438 62.464 63.100 -0.330 0.000 0.795 489 P CB 0.762 32.067 31.700 -0.658 0.000 1.038 490 W N 1.825 122.964 121.300 -0.269 0.000 2.358 490 W HA -0.211 4.449 4.660 -0.001 0.000 0.303 490 W C 1.530 178.011 176.519 -0.064 0.000 1.208 490 W CA 1.721 59.008 57.345 -0.095 0.000 1.274 490 W CB -2.341 27.180 29.460 0.101 0.000 1.138 490 W HN 0.496 nan 8.180 nan 0.000 0.515 491 H N -0.340 118.208 119.070 -0.869 0.000 2.462 491 H HA 0.000 4.555 4.556 -0.001 0.000 0.292 491 H C 1.187 176.272 175.328 -0.406 0.000 1.049 491 H CA 1.466 56.990 56.048 -0.874 0.000 1.334 491 H CB -1.065 27.642 29.762 -1.759 0.000 1.404 491 H HN -0.022 nan 8.280 nan 0.000 0.544 492 D N 0.470 120.624 120.400 -0.409 0.000 2.269 492 D HA -0.036 4.604 4.640 -0.001 0.000 0.208 492 D C 1.953 178.198 176.300 -0.092 0.000 0.963 492 D CA 0.582 54.500 54.000 -0.136 0.000 0.864 492 D CB 0.039 40.744 40.800 -0.158 0.000 0.936 492 D HN 0.404 nan 8.370 nan 0.000 0.505 493 L N -0.705 120.426 121.223 -0.153 0.000 2.068 493 L HA -0.129 4.210 4.340 -0.001 0.000 0.204 493 L C 2.146 178.921 176.870 -0.158 0.000 1.076 493 L CA 0.890 55.623 54.840 -0.178 0.000 0.753 493 L CB -0.383 41.507 42.059 -0.282 0.000 0.910 493 L HN 0.017 nan 8.230 nan 0.000 0.439 494 Y N -1.360 118.887 120.300 -0.089 0.000 2.153 494 Y HA -0.189 4.361 4.550 -0.001 0.000 0.289 494 Y C 2.191 177.975 175.900 -0.192 0.000 1.127 494 Y CA 1.462 59.438 58.100 -0.207 0.000 1.131 494 Y CB -0.410 37.736 38.460 -0.522 0.000 0.995 494 Y HN 0.040 nan 8.280 nan 0.000 0.505 495 Y N -1.095 119.365 120.300 0.267 0.000 2.507 495 Y HA 0.156 4.705 4.550 -0.001 0.000 0.263 495 Y C 1.303 177.303 175.900 0.166 0.000 1.093 495 Y CA -0.652 57.575 58.100 0.212 0.000 1.285 495 Y CB -0.251 38.363 38.460 0.257 0.000 1.115 495 Y HN -0.084 nan 8.280 nan 0.000 0.533 496 K N -0.830 119.710 120.400 0.235 0.000 1.699 496 K HA -0.311 4.008 4.320 -0.001 0.000 0.127 496 K C 1.694 178.419 176.600 0.208 0.000 1.157 496 K CA 1.198 57.581 56.287 0.160 0.000 0.341 496 K CB -1.639 30.922 32.500 0.103 0.000 0.645 496 K HN 0.394 nan 8.250 nan 0.000 0.848 497 G N 0.773 109.677 108.800 0.173 0.000 2.471 497 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 497 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 497 G C 0.983 176.011 174.900 0.214 0.000 1.125 497 G CA 1.081 46.280 45.100 0.166 0.000 0.775 497 G HN 0.384 nan 8.290 nan 0.000 0.548 498 N N -0.012 118.864 118.700 0.294 0.000 2.494 498 N HA -0.027 4.712 4.740 -0.001 0.000 0.182 498 N C 1.620 177.352 175.510 0.370 0.000 1.076 498 N CA 0.534 53.828 53.050 0.407 0.000 0.908 498 N CB -0.201 38.567 38.487 0.469 0.000 0.967 498 N HN 0.513 nan 8.380 nan 0.000 0.449 499 H N 1.775 120.972 119.070 0.212 0.000 2.321 499 H HA -0.005 4.550 4.556 -0.001 0.000 0.300 499 H C -0.848 174.501 175.328 0.035 0.000 1.087 499 H CA 1.588 57.699 56.048 0.105 0.000 1.319 499 H CB -0.862 28.993 29.762 0.155 0.000 1.379 499 H HN 0.100 nan 8.280 nan 0.000 0.501 500 P HA -0.181 nan 4.420 nan 0.000 0.216 500 P C 1.413 178.637 177.300 -0.127 0.000 1.153 500 P CA 1.910 64.916 63.100 -0.157 0.000 0.858 500 P CB -0.109 31.569 31.700 -0.038 0.000 0.789 501 R N -0.361 120.111 120.500 -0.046 0.000 2.115 501 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 501 R C 2.167 178.509 176.300 0.071 0.000 1.111 501 R CA 1.020 57.077 56.100 -0.070 0.000 0.976 501 R CB -0.744 29.377 30.300 -0.298 0.000 0.870 501 R HN 0.182 nan 8.270 nan 0.000 0.445 502 L N -0.048 121.270 121.223 0.158 0.000 2.141 502 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 502 L C 2.507 179.431 176.870 0.089 0.000 1.094 502 L CA 1.242 56.196 54.840 0.190 0.000 0.763 502 L CB -0.235 41.825 42.059 0.003 0.000 0.908 502 L HN 0.129 nan 8.230 nan 0.000 0.437 503 R N -0.083 120.336 120.500 -0.134 0.000 2.115 503 R HA -0.180 4.159 4.340 -0.001 0.000 0.230 503 R C 2.250 178.535 176.300 -0.025 0.000 1.111 503 R CA 1.148 57.164 56.100 -0.140 0.000 0.976 503 R CB -0.215 29.911 30.300 -0.290 0.000 0.870 503 R HN 0.268 nan 8.270 nan 0.000 0.445 504 K N 0.741 121.132 120.400 -0.014 0.000 2.025 504 K HA -0.095 4.225 4.320 -0.001 0.000 0.207 504 K C 1.892 178.534 176.600 0.070 0.000 1.049 504 K CA 1.210 57.499 56.287 0.004 0.000 0.933 504 K CB 0.148 32.633 32.500 -0.026 0.000 0.714 504 K HN -0.023 nan 8.250 nan 0.000 0.438 505 V N 1.535 121.547 119.914 0.162 0.000 2.427 505 V HA -0.204 3.916 4.120 -0.001 0.000 0.248 505 V C 2.280 178.643 176.094 0.448 0.000 1.051 505 V CA 1.865 64.342 62.300 0.295 0.000 1.048 505 V CB -0.475 31.478 31.823 0.217 0.000 0.666 505 V HN 0.331 nan 8.190 nan 0.000 0.456 506 K N 1.624 122.289 120.400 0.442 0.000 2.057 506 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 506 K C 2.018 178.731 176.600 0.188 0.000 1.049 506 K CA 1.907 58.388 56.287 0.324 0.000 0.931 506 K CB -0.683 31.869 32.500 0.087 0.000 0.714 506 K HN 0.377 nan 8.250 nan 0.000 0.440 507 A N 0.186 123.068 122.820 0.102 0.000 1.968 507 A HA 0.096 4.416 4.320 -0.001 0.000 0.217 507 A C 2.294 179.882 177.584 0.007 0.000 1.169 507 A CA 1.601 53.663 52.037 0.040 0.000 0.638 507 A CB -0.778 18.224 19.000 0.002 0.000 0.812 507 A HN 0.425 nan 8.150 nan 0.000 0.446 508 A N -2.040 120.757 122.820 -0.038 0.000 1.970 508 A HA 0.128 4.448 4.320 -0.001 0.000 0.216 508 A C 1.701 179.055 177.584 -0.384 0.000 1.170 508 A CA 1.291 53.167 52.037 -0.269 0.000 0.645 508 A CB -0.393 18.343 19.000 -0.441 0.000 0.816 508 A HN 0.577 nan 8.150 nan 0.000 0.447 509 Y N -2.077 118.318 120.300 0.159 0.000 2.453 509 Y HA 0.288 4.838 4.550 -0.001 0.000 0.247 509 Y C 0.059 176.081 175.900 0.204 0.000 1.124 509 Y CA -0.455 57.752 58.100 0.177 0.000 1.243 509 Y CB 0.831 39.408 38.460 0.195 0.000 1.213 509 Y HN 0.244 nan 8.280 nan 0.000 0.523 510 D N 0.192 120.774 120.400 0.303 0.000 2.735 510 D HA 0.211 4.850 4.640 -0.001 0.000 0.291 510 D C -2.207 174.181 176.300 0.147 0.000 1.205 510 D CA -1.980 52.179 54.000 0.266 0.000 0.777 510 D CB 0.963 41.966 40.800 0.338 0.000 1.234 510 D HN -0.069 nan 8.370 nan 0.000 0.520 511 P HA -0.074 nan 4.420 nan 0.000 0.221 511 P C 1.052 178.372 177.300 0.033 0.000 1.150 511 P CA 0.513 63.641 63.100 0.047 0.000 0.800 511 P CB 0.428 32.145 31.700 0.028 0.000 0.787 512 R N -0.991 119.536 120.500 0.044 0.000 2.275 512 R HA 0.048 4.387 4.340 -0.001 0.000 0.199 512 R C 0.457 176.763 176.300 0.010 0.000 0.989 512 R CA 0.175 56.289 56.100 0.023 0.000 1.016 512 R CB -0.806 29.509 30.300 0.025 0.000 0.918 512 R HN 0.080 nan 8.270 nan 0.000 0.473 513 N N 0.466 119.185 118.700 0.031 0.000 2.708 513 N HA -0.259 4.481 4.740 -0.001 0.000 0.255 513 N C 0.417 175.935 175.510 0.013 0.000 1.046 513 N CA 0.404 53.456 53.050 0.004 0.000 0.715 513 N CB -1.168 37.260 38.487 -0.098 0.000 0.895 513 N HN 0.417 nan 8.380 nan 0.000 0.545 514 H N -0.483 118.513 119.070 -0.123 0.000 2.436 514 H HA 0.040 4.596 4.556 -0.001 0.000 0.294 514 H C -0.241 174.848 175.328 -0.398 0.000 1.048 514 H CA 1.027 56.871 56.048 -0.340 0.000 1.353 514 H CB 0.170 29.534 29.762 -0.663 0.000 1.414 514 H HN 0.333 nan 8.280 nan 0.000 0.536 515 F N 3.001 123.024 119.950 0.123 0.000 2.308 515 F HA 0.272 4.798 4.527 -0.001 0.000 0.370 515 F C 0.251 176.006 175.800 -0.075 0.000 1.100 515 F CA -0.615 57.375 58.000 -0.016 0.000 1.108 515 F CB 0.569 39.568 39.000 -0.001 0.000 1.293 515 F HN 0.154 nan 8.300 nan 0.000 0.478 516 H N 2.019 121.004 119.070 -0.141 0.000 3.046 516 H HA 0.570 5.126 4.556 -0.001 0.000 0.361 516 H C -1.424 173.718 175.328 -0.309 0.000 1.235 516 H CA -0.816 55.048 56.048 -0.307 0.000 1.146 516 H CB 2.061 31.696 29.762 -0.212 0.000 1.859 516 H HN 0.709 nan 8.280 nan 0.000 0.548 517 H N -0.300 118.619 119.070 -0.251 0.000 3.393 517 H HA 0.586 5.141 4.556 -0.001 0.000 0.302 517 H C 0.301 175.463 175.328 -0.277 0.000 1.650 517 H CA -0.417 55.422 56.048 -0.349 0.000 1.208 517 H CB 0.992 30.362 29.762 -0.653 0.000 1.770 517 H HN 0.532 nan 8.280 nan 0.000 0.662 518 A N 0.269 123.109 122.820 0.034 0.000 1.933 518 A HA -0.034 4.286 4.320 -0.001 0.000 0.218 518 A C 1.211 178.670 177.584 -0.209 0.000 1.175 518 A CA 1.608 53.648 52.037 0.006 0.000 0.628 518 A CB -0.419 18.668 19.000 0.144 0.000 0.814 518 A HN 0.262 nan 8.150 nan 0.000 0.444 519 L N 0.804 121.893 121.223 -0.224 0.000 3.141 519 L HA 0.227 4.567 4.340 -0.001 0.000 0.263 519 L C 0.587 177.209 176.870 -0.413 0.000 1.312 519 L CA 0.053 54.496 54.840 -0.661 0.000 1.012 519 L CB 0.244 42.070 42.059 -0.389 0.000 1.408 519 L HN 0.339 nan 8.230 nan 0.000 0.559 520 S N -1.177 114.276 115.700 -0.412 0.000 2.610 520 S HA 0.604 5.073 4.470 -0.001 0.000 0.273 520 S C 0.284 174.985 174.600 0.167 0.000 1.274 520 S CA -0.658 57.318 58.200 -0.373 0.000 1.023 520 S CB 1.215 64.036 63.200 -0.631 0.000 0.962 520 S HN 0.179 nan 8.310 nan 0.000 0.523 521 I N 2.173 122.820 120.570 0.127 0.000 2.517 521 I HA 0.230 4.400 4.170 -0.001 0.000 0.285 521 I C 0.592 176.760 176.117 0.086 0.000 1.106 521 I CA 0.073 61.488 61.300 0.191 0.000 1.402 521 I CB 0.055 38.043 38.000 -0.020 0.000 1.399 521 I HN 0.488 nan 8.210 nan 0.000 0.535 522 R N 7.539 128.130 120.500 0.151 0.000 2.562 522 R HA 0.574 4.913 4.340 -0.001 0.000 0.298 522 R C -2.361 173.950 176.300 0.017 0.000 0.961 522 R CA -1.376 54.768 56.100 0.075 0.000 0.881 522 R CB 1.334 31.707 30.300 0.122 0.000 1.159 522 R HN 0.336 nan 8.270 nan 0.000 0.450 523 P HA 0.000 nan 4.420 nan 0.000 0.216 523 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 523 P CB 0.000 31.684 31.700 -0.027 0.000 0.726