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 1tbj_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPIEIIGAPF SKGQPRGGVE KGPAALRKAG LVEKLKETEY NVRDHGDLAF DATA SEQUENCE VDVPNDSPFQ IVKNPRSVGK ANEQLAAVVA ETQKNGTISV VLGGDHSMAI DATA SEQUENCE GSISGHARVH PDLCVIWVDA HTDINTPLTT SSGNLAGQPV AFLLKELKGK DATA SEQUENCE FPDVPGFSWV TPCISAKDIV YIGLRDVDPG EHYIIKTLGI KYFSMTEVDK DATA SEQUENCE LGIGKVMEET FSYLLGRKKR PIHLSFDVDG LDPVFTPATG TPVVGGLSYR DATA SEQUENCE EGLYITEEIY KTGLLSGLDI MEVNPTLGKT PEEVTRTVNT AVALTLSCFG DATA SEQUENCE TKREGNHKPE TDYL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.679 176.600 0.132 0.000 0.988 6 K CA 0.000 56.310 56.287 0.039 0.000 0.838 6 K CB 0.000 32.582 32.500 0.136 0.000 1.064 7 P HA 0.550 nan 4.420 nan 0.000 0.290 7 P C -0.926 176.404 177.300 0.050 0.000 1.283 7 P CA -0.704 62.448 63.100 0.087 0.000 0.869 7 P CB 0.790 32.518 31.700 0.047 0.000 1.100 8 I N 1.249 121.792 120.570 -0.044 0.000 2.498 8 I HA 0.390 4.559 4.170 -0.000 0.000 0.290 8 I C -0.019 176.033 176.117 -0.108 0.000 1.032 8 I CA -0.673 60.520 61.300 -0.177 0.000 1.073 8 I CB 1.709 39.427 38.000 -0.470 0.000 1.251 8 I HN 0.453 nan 8.210 nan 0.000 0.426 9 E N 5.497 125.652 120.200 -0.075 0.000 2.220 9 E HA 0.476 4.826 4.350 -0.000 0.000 0.256 9 E C -1.268 175.317 176.600 -0.025 0.000 0.881 9 E CA -0.670 55.715 56.400 -0.026 0.000 0.766 9 E CB 1.376 31.084 29.700 0.015 0.000 1.187 9 E HN 0.328 nan 8.360 nan 0.000 0.419 10 I N 5.366 125.927 120.570 -0.015 0.000 2.496 10 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 10 I C -0.201 175.932 176.117 0.027 0.000 1.080 10 I CA 0.145 61.444 61.300 -0.003 0.000 1.404 10 I CB 0.775 38.772 38.000 -0.005 0.000 1.403 10 I HN 0.519 nan 8.210 nan 0.000 0.539 11 I N 5.685 126.259 120.570 0.008 0.000 2.439 11 I HA 0.435 4.605 4.170 -0.000 0.000 0.285 11 I C 0.461 176.596 176.117 0.030 0.000 1.021 11 I CA -0.584 60.709 61.300 -0.011 0.000 1.091 11 I CB 1.748 39.695 38.000 -0.088 0.000 1.242 11 I HN 0.640 nan 8.210 nan 0.000 0.439 12 G N 4.185 113.014 108.800 0.049 0.000 2.372 12 G HA2 0.583 4.543 3.960 -0.000 0.000 0.283 12 G HA3 0.583 4.543 3.960 -0.000 0.000 0.283 12 G C -0.207 174.772 174.900 0.131 0.000 1.177 12 G CA -0.370 44.776 45.100 0.077 0.000 0.842 12 G HN 0.753 nan 8.290 nan 0.000 0.503 13 A N 4.461 127.403 122.820 0.204 0.000 3.064 13 A HA 0.595 4.915 4.320 -0.000 0.000 0.339 13 A C -2.120 175.717 177.584 0.423 0.000 1.078 13 A CA -1.288 50.984 52.037 0.392 0.000 0.869 13 A CB 0.901 20.075 19.000 0.290 0.000 1.067 13 A HN 0.475 nan 8.150 nan 0.000 0.480 14 P HA 0.166 nan 4.420 nan 0.000 0.249 14 P C -0.968 176.603 177.300 0.452 0.000 1.737 14 P CA 0.409 63.712 63.100 0.337 0.000 1.128 14 P CB -0.516 31.324 31.700 0.233 0.000 1.942 15 F N 2.258 122.283 119.950 0.125 0.000 2.551 15 F HA 0.429 4.955 4.527 -0.000 0.000 0.316 15 F C 0.718 176.510 175.800 -0.014 0.000 1.089 15 F CA -0.514 57.466 58.000 -0.034 0.000 0.915 15 F CB 2.312 41.094 39.000 -0.362 0.000 1.186 15 F HN 0.087 nan 8.300 nan 0.000 0.456 16 S N 1.731 116.986 115.700 -0.741 0.000 2.820 16 S HA 0.174 4.644 4.470 -0.000 0.000 0.265 16 S C 0.758 175.038 174.600 -0.534 0.000 1.043 16 S CA -0.411 57.525 58.200 -0.441 0.000 1.245 16 S CB 0.004 63.077 63.200 -0.212 0.000 1.187 16 S HN 0.579 nan 8.310 nan 0.000 0.673 17 K N 2.060 121.841 120.400 -1.032 0.000 2.515 17 K HA 0.246 4.566 4.320 -0.000 0.000 0.196 17 K C 1.847 178.349 176.600 -0.163 0.000 1.038 17 K CA 0.890 56.872 56.287 -0.509 0.000 0.967 17 K CB -0.714 31.528 32.500 -0.430 0.000 0.780 17 K HN 0.542 nan 8.250 nan 0.000 0.483 18 G N 0.415 109.165 108.800 -0.084 0.000 2.559 18 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.216 18 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.216 18 G C 0.163 175.085 174.900 0.037 0.000 1.126 18 G CA 0.543 45.697 45.100 0.089 0.000 0.778 18 G HN 0.424 nan 8.290 nan 0.000 0.543 19 Q N -1.877 117.913 119.800 -0.016 0.000 2.565 19 Q HA 0.467 4.807 4.340 -0.000 0.000 0.294 19 Q C -2.483 173.499 176.000 -0.030 0.000 1.005 19 Q CA -1.546 54.251 55.803 -0.010 0.000 0.771 19 Q CB 1.404 30.142 28.738 0.001 0.000 1.486 19 Q HN -0.086 nan 8.270 nan 0.000 0.422 20 P HA -0.019 nan 4.420 nan 0.000 0.231 20 P C -0.538 176.749 177.300 -0.022 0.000 1.168 20 P CA 0.554 63.643 63.100 -0.019 0.000 0.779 20 P CB 0.456 32.150 31.700 -0.009 0.000 0.844 21 R N 0.825 121.313 120.500 -0.020 0.000 2.202 21 R HA 0.476 4.816 4.340 -0.000 0.000 0.334 21 R C 0.843 177.128 176.300 -0.025 0.000 1.036 21 R CA -0.390 55.701 56.100 -0.015 0.000 0.878 21 R CB 0.877 31.174 30.300 -0.005 0.000 1.067 21 R HN 0.021 nan 8.270 nan 0.000 0.457 22 G N 0.429 109.214 108.800 -0.024 0.000 2.483 22 G HA2 0.406 4.366 3.960 -0.000 0.000 0.248 22 G HA3 0.406 4.366 3.960 -0.000 0.000 0.248 22 G C 0.722 175.614 174.900 -0.015 0.000 1.248 22 G CA 0.428 45.510 45.100 -0.029 0.000 0.838 22 G HN 0.704 nan 8.290 nan 0.000 0.566 23 G N -0.657 108.135 108.800 -0.013 0.000 3.288 23 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.195 23 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.195 23 G C 1.365 176.270 174.900 0.009 0.000 1.093 23 G CA 0.806 45.907 45.100 0.002 0.000 0.852 23 G HN 1.428 nan 8.290 nan 0.000 0.453 24 V N 2.229 122.146 119.914 0.005 0.000 2.688 24 V HA -0.084 4.036 4.120 -0.000 0.000 0.256 24 V C 2.640 178.756 176.094 0.037 0.000 1.084 24 V CA 2.517 64.829 62.300 0.020 0.000 1.103 24 V CB -0.678 31.157 31.823 0.019 0.000 0.688 24 V HN 0.707 nan 8.190 nan 0.000 0.480 25 E N 2.020 122.238 120.200 0.030 0.000 2.204 25 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 25 E C 1.763 178.405 176.600 0.069 0.000 0.989 25 E CA 1.321 57.762 56.400 0.067 0.000 0.824 25 E CB -0.396 29.338 29.700 0.058 0.000 0.756 25 E HN 0.653 nan 8.360 nan 0.000 0.477 26 K N 0.673 121.100 120.400 0.045 0.000 2.525 26 K HA 0.072 4.392 4.320 -0.000 0.000 0.192 26 K C 1.978 178.601 176.600 0.039 0.000 1.029 26 K CA 0.463 56.774 56.287 0.039 0.000 1.029 26 K CB -0.034 32.483 32.500 0.028 0.000 0.814 26 K HN 0.275 nan 8.250 nan 0.000 0.503 27 G N 2.797 111.624 108.800 0.045 0.000 2.459 27 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 27 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 27 G C -1.030 173.894 174.900 0.039 0.000 1.183 27 G CA 0.615 45.739 45.100 0.040 0.000 0.776 27 G HN 0.223 nan 8.290 nan 0.000 0.552 28 P HA -0.030 nan 4.420 nan 0.000 0.215 28 P C 2.299 179.620 177.300 0.034 0.000 1.157 28 P CA 2.004 65.132 63.100 0.046 0.000 0.868 28 P CB -0.157 31.582 31.700 0.065 0.000 0.788 29 A N 0.133 122.974 122.820 0.035 0.000 1.883 29 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 29 A C 2.323 179.920 177.584 0.020 0.000 1.186 29 A CA 2.381 54.433 52.037 0.026 0.000 0.624 29 A CB -1.710 17.306 19.000 0.027 0.000 0.822 29 A HN 0.198 nan 8.150 nan 0.000 0.444 30 A N -0.789 122.044 122.820 0.022 0.000 2.015 30 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 30 A C 2.124 179.717 177.584 0.015 0.000 1.163 30 A CA 1.398 53.446 52.037 0.018 0.000 0.646 30 A CB -0.455 18.557 19.000 0.019 0.000 0.806 30 A HN 0.482 nan 8.150 nan 0.000 0.448 31 L N -1.595 119.636 121.223 0.015 0.000 2.209 31 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 31 L C 2.811 179.685 176.870 0.007 0.000 1.094 31 L CA 0.685 55.530 54.840 0.009 0.000 0.790 31 L CB -0.319 41.744 42.059 0.007 0.000 0.932 31 L HN 0.335 nan 8.230 nan 0.000 0.447 32 R N -0.030 120.476 120.500 0.010 0.000 2.075 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.226 32 R C 2.179 178.482 176.300 0.006 0.000 1.114 32 R CA 0.684 56.788 56.100 0.007 0.000 0.972 32 R CB -0.112 30.193 30.300 0.009 0.000 0.869 32 R HN -0.009 nan 8.270 nan 0.000 0.437 33 K N 1.221 121.626 120.400 0.008 0.000 2.211 33 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 33 K C 1.521 178.125 176.600 0.007 0.000 1.047 33 K CA 1.469 57.760 56.287 0.008 0.000 0.935 33 K CB -0.162 32.343 32.500 0.009 0.000 0.728 33 K HN 0.171 nan 8.250 nan 0.000 0.452 34 A N -0.848 121.976 122.820 0.007 0.000 2.238 34 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 34 A C 1.270 178.857 177.584 0.005 0.000 1.177 34 A CA 0.732 52.773 52.037 0.007 0.000 0.804 34 A CB -0.462 18.543 19.000 0.008 0.000 0.823 34 A HN 0.463 nan 8.150 nan 0.000 0.482 35 G N -1.192 107.610 108.800 0.003 0.000 2.132 35 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.228 35 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.228 35 G C 0.687 175.587 174.900 -0.001 0.000 1.000 35 G CA 0.526 45.627 45.100 0.002 0.000 0.693 35 G HN 0.901 nan 8.290 nan 0.000 0.515 36 L N 0.572 121.794 121.223 -0.002 0.000 1.971 36 L HA -0.041 4.299 4.340 -0.000 0.000 0.215 36 L C 2.813 179.676 176.870 -0.011 0.000 1.072 36 L CA 3.077 57.914 54.840 -0.005 0.000 0.758 36 L CB -0.943 41.113 42.059 -0.005 0.000 0.889 36 L HN 0.352 nan 8.230 nan 0.000 0.433 37 V N -0.142 119.764 119.914 -0.014 0.000 2.255 37 V HA -0.309 3.811 4.120 -0.000 0.000 0.247 37 V C 2.628 178.709 176.094 -0.021 0.000 1.051 37 V CA 2.038 64.324 62.300 -0.023 0.000 1.018 37 V CB -0.863 30.949 31.823 -0.018 0.000 0.641 37 V HN 0.450 nan 8.190 nan 0.000 0.445 38 E N 0.351 120.544 120.200 -0.012 0.000 2.070 38 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 38 E C 2.193 178.790 176.600 -0.005 0.000 1.004 38 E CA 1.434 57.829 56.400 -0.008 0.000 0.805 38 E CB -0.372 29.326 29.700 -0.003 0.000 0.744 38 E HN 0.557 nan 8.360 nan 0.000 0.451 39 K N -0.065 120.332 120.400 -0.004 0.000 2.209 39 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 39 K C 2.031 178.631 176.600 -0.001 0.000 1.048 39 K CA 0.664 56.951 56.287 0.001 0.000 0.940 39 K CB -0.066 32.435 32.500 0.002 0.000 0.729 39 K HN 0.110 nan 8.250 nan 0.000 0.451 40 L N 0.765 121.979 121.223 -0.016 0.000 2.109 40 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 40 L C 1.983 178.839 176.870 -0.022 0.000 1.086 40 L CA 1.148 55.966 54.840 -0.036 0.000 0.760 40 L CB -0.112 41.889 42.059 -0.097 0.000 0.910 40 L HN 0.085 nan 8.230 nan 0.000 0.437 41 K N 0.011 120.400 120.400 -0.018 0.000 2.281 41 K HA -0.184 4.135 4.320 -0.000 0.000 0.203 41 K C 1.595 178.204 176.600 0.015 0.000 1.046 41 K CA 1.029 57.314 56.287 -0.003 0.000 0.938 41 K CB -0.016 32.480 32.500 -0.006 0.000 0.737 41 K HN 0.389 nan 8.250 nan 0.000 0.458 42 E N 0.587 120.798 120.200 0.018 0.000 2.482 42 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 42 E C 0.670 177.293 176.600 0.040 0.000 1.047 42 E CA 0.533 56.948 56.400 0.026 0.000 0.869 42 E CB 0.147 29.860 29.700 0.022 0.000 0.836 42 E HN 0.360 nan 8.360 nan 0.000 0.520 43 T N -1.356 113.233 114.554 0.059 0.000 2.862 43 T HA 0.073 4.423 4.350 -0.000 0.000 0.276 43 T C 1.038 175.803 174.700 0.109 0.000 0.974 43 T CA -0.752 61.410 62.100 0.104 0.000 0.966 43 T CB 1.296 70.270 68.868 0.175 0.000 1.072 43 T HN 0.104 nan 8.240 nan 0.000 0.538 44 E N -0.688 119.578 120.200 0.109 0.000 2.526 44 E HA -0.022 4.327 4.350 -0.000 0.000 0.198 44 E C -0.722 175.804 176.600 -0.124 0.000 1.091 44 E CA 0.102 56.490 56.400 -0.020 0.000 0.880 44 E CB -0.386 29.267 29.700 -0.080 0.000 0.873 44 E HN 0.662 nan 8.360 nan 0.000 0.527 45 Y N 0.832 121.127 120.300 -0.010 0.000 2.453 45 Y HA 0.300 4.850 4.550 -0.000 0.000 0.326 45 Y C 0.661 176.521 175.900 -0.067 0.000 1.186 45 Y CA -1.141 56.931 58.100 -0.048 0.000 1.200 45 Y CB 0.961 39.346 38.460 -0.124 0.000 1.247 45 Y HN -0.099 nan 8.280 nan 0.000 0.482 46 N N 0.784 119.541 118.700 0.096 0.000 2.438 46 N HA 0.412 5.152 4.740 -0.000 0.000 0.282 46 N C -1.589 173.925 175.510 0.006 0.000 1.037 46 N CA -0.121 52.947 53.050 0.031 0.000 0.942 46 N CB 1.609 40.106 38.487 0.017 0.000 1.136 46 N HN 0.261 nan 8.380 nan 0.000 0.481 47 V N 2.973 122.874 119.914 -0.021 0.000 2.495 47 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 47 V C 0.204 176.277 176.094 -0.035 0.000 1.031 47 V CA -0.804 61.463 62.300 -0.056 0.000 0.871 47 V CB 2.029 33.805 31.823 -0.079 0.000 0.988 47 V HN 0.541 nan 8.190 nan 0.000 0.432 48 R N 2.368 122.848 120.500 -0.033 0.000 2.476 48 R HA 0.377 4.717 4.340 -0.000 0.000 0.305 48 R C -1.556 174.743 176.300 -0.003 0.000 0.965 48 R CA -0.577 55.514 56.100 -0.014 0.000 0.867 48 R CB 1.637 31.936 30.300 -0.001 0.000 1.176 48 R HN 0.808 nan 8.270 nan 0.000 0.447 49 D N 2.422 122.821 120.400 -0.002 0.000 2.380 49 D HA 0.018 4.658 4.640 -0.000 0.000 0.230 49 D C 0.607 176.931 176.300 0.039 0.000 1.154 49 D CA -0.025 53.984 54.000 0.016 0.000 0.859 49 D CB 0.725 41.525 40.800 -0.000 0.000 1.045 49 D HN 0.589 nan 8.370 nan 0.000 0.495 50 H N 3.854 122.908 119.070 -0.028 0.000 2.563 50 H HA 0.113 4.669 4.556 -0.000 0.000 0.272 50 H C 0.927 176.236 175.328 -0.032 0.000 1.005 50 H CA 1.218 57.249 56.048 -0.028 0.000 1.171 50 H CB 0.003 29.750 29.762 -0.025 0.000 1.351 50 H HN 0.690 nan 8.280 nan 0.000 0.602 51 G N 0.806 109.665 108.800 0.098 0.000 2.693 51 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.226 51 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.226 51 G C -1.172 173.780 174.900 0.086 0.000 1.354 51 G CA -0.094 45.040 45.100 0.056 0.000 0.873 51 G HN 0.415 nan 8.290 nan 0.000 0.562 52 D N 0.612 121.033 120.400 0.034 0.000 2.193 52 D HA 0.533 5.173 4.640 -0.000 0.000 0.244 52 D C 1.010 177.262 176.300 -0.080 0.000 1.064 52 D CA -0.302 53.700 54.000 0.003 0.000 0.845 52 D CB 1.233 42.037 40.800 0.006 0.000 1.148 52 D HN 0.540 nan 8.370 nan 0.000 0.464 53 L N 1.060 122.169 121.223 -0.189 0.000 2.461 53 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 53 L C 0.733 177.206 176.870 -0.662 0.000 1.197 53 L CA -0.431 54.147 54.840 -0.437 0.000 0.836 53 L CB 0.349 42.021 42.059 -0.646 0.000 1.105 53 L HN 0.309 nan 8.230 nan 0.000 0.477 54 A N 3.341 125.843 122.820 -0.530 0.000 2.249 54 A HA 0.649 4.969 4.320 -0.000 0.000 0.314 54 A C -0.861 176.462 177.584 -0.436 0.000 1.290 54 A CA -0.407 51.408 52.037 -0.369 0.000 0.893 54 A CB 0.034 18.939 19.000 -0.158 0.000 1.165 54 A HN 0.443 nan 8.150 nan 0.000 0.530 55 F N 2.544 122.525 119.950 0.052 0.000 2.410 55 F HA 0.395 4.922 4.527 -0.000 0.000 0.349 55 F C 0.729 176.562 175.800 0.055 0.000 1.117 55 F CA -0.762 57.264 58.000 0.043 0.000 1.104 55 F CB 1.557 40.620 39.000 0.104 0.000 1.122 55 F HN 0.446 nan 8.300 nan 0.000 0.483 56 V N 0.391 120.416 119.914 0.185 0.000 2.470 56 V HA 0.223 4.343 4.120 -0.000 0.000 0.276 56 V C 0.082 176.259 176.094 0.138 0.000 1.040 56 V CA -0.682 61.688 62.300 0.116 0.000 1.008 56 V CB 0.730 32.588 31.823 0.058 0.000 0.990 56 V HN 0.612 nan 8.190 nan 0.000 0.477 57 D N 3.889 124.365 120.400 0.126 0.000 2.317 57 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 57 D C -0.171 176.180 176.300 0.085 0.000 1.174 57 D CA 0.002 54.074 54.000 0.121 0.000 0.866 57 D CB 1.831 42.695 40.800 0.105 0.000 1.127 57 D HN 0.552 nan 8.370 nan 0.000 0.467 58 V N 7.442 127.406 119.914 0.084 0.000 2.397 58 V HA 0.105 4.225 4.120 -0.000 0.000 0.262 58 V C -1.521 174.609 176.094 0.061 0.000 1.047 58 V CA -1.094 61.244 62.300 0.063 0.000 1.003 58 V CB 0.484 32.342 31.823 0.059 0.000 1.037 58 V HN 0.455 nan 8.190 nan 0.000 0.480 59 P HA 0.070 nan 4.420 nan 0.000 0.269 59 P C 0.194 177.522 177.300 0.048 0.000 1.209 59 P CA -0.102 63.025 63.100 0.046 0.000 0.776 59 P CB 0.340 32.063 31.700 0.038 0.000 0.876 60 N N 0.269 118.997 118.700 0.046 0.000 2.727 60 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 60 N C -0.605 174.941 175.510 0.060 0.000 1.040 60 N CA 0.687 53.767 53.050 0.049 0.000 0.712 60 N CB -1.684 36.829 38.487 0.044 0.000 0.912 60 N HN 0.438 nan 8.380 nan 0.000 0.545 61 D N 0.211 120.651 120.400 0.067 0.000 2.517 61 D HA 0.172 4.812 4.640 -0.000 0.000 0.220 61 D C -0.492 175.862 176.300 0.091 0.000 1.158 61 D CA 0.102 54.152 54.000 0.083 0.000 0.992 61 D CB -0.113 40.740 40.800 0.089 0.000 1.058 61 D HN 0.232 nan 8.370 nan 0.000 0.516 62 S N 3.131 118.887 115.700 0.094 0.000 2.572 62 S HA 0.251 4.721 4.470 -0.000 0.000 0.279 62 S C -2.218 172.459 174.600 0.129 0.000 1.341 62 S CA -0.959 57.298 58.200 0.096 0.000 1.043 62 S CB 0.924 64.178 63.200 0.090 0.000 0.887 62 S HN 0.379 nan 8.310 nan 0.000 0.516 63 P HA 0.145 nan 4.420 nan 0.000 0.276 63 P C -0.705 176.698 177.300 0.173 0.000 1.243 63 P CA -0.319 62.863 63.100 0.137 0.000 0.768 63 P CB 0.125 31.875 31.700 0.083 0.000 0.856 64 F N 5.201 125.202 119.950 0.085 0.000 2.541 64 F HA 0.082 4.609 4.527 -0.000 0.000 0.347 64 F C 1.285 177.124 175.800 0.065 0.000 1.242 64 F CA 0.611 58.662 58.000 0.085 0.000 1.123 64 F CB -0.707 38.365 39.000 0.119 0.000 1.354 64 F HN 0.532 nan 8.300 nan 0.000 0.621 65 Q N 2.293 121.908 119.800 -0.308 0.000 1.751 65 Q HA -0.373 3.967 4.340 -0.000 0.000 0.335 65 Q C 1.213 177.156 176.000 -0.095 0.000 0.787 65 Q CA 2.190 57.828 55.803 -0.276 0.000 0.953 65 Q CB -1.496 26.983 28.738 -0.432 0.000 2.529 65 Q HN 0.681 nan 8.270 nan 0.000 0.675 66 I N 0.578 121.115 120.570 -0.055 0.000 2.731 66 I HA 0.011 4.181 4.170 -0.000 0.000 0.260 66 I C 0.489 176.637 176.117 0.052 0.000 1.138 66 I CA 0.234 61.534 61.300 -0.001 0.000 1.461 66 I CB 0.659 38.654 38.000 -0.007 0.000 1.128 66 I HN 0.130 nan 8.210 nan 0.000 0.438 67 V N 3.784 123.763 119.914 0.109 0.000 2.539 67 V HA -0.129 3.991 4.120 -0.000 0.000 0.300 67 V C 0.347 176.536 176.094 0.159 0.000 1.019 67 V CA 0.669 63.065 62.300 0.161 0.000 1.160 67 V CB -0.609 31.380 31.823 0.277 0.000 0.901 67 V HN 0.236 nan 8.190 nan 0.000 0.481 68 K N 4.097 124.570 120.400 0.122 0.000 2.087 68 K HA 0.336 4.655 4.320 -0.000 0.000 0.255 68 K C 0.625 177.310 176.600 0.140 0.000 0.988 68 K CA -0.798 55.556 56.287 0.111 0.000 0.915 68 K CB 0.406 32.949 32.500 0.071 0.000 1.043 68 K HN 0.677 nan 8.250 nan 0.000 0.457 69 N N 1.556 120.334 118.700 0.131 0.000 2.702 69 N HA -0.156 4.583 4.740 -0.000 0.000 0.261 69 N C -1.877 173.759 175.510 0.210 0.000 0.965 69 N CA 0.351 53.490 53.050 0.148 0.000 0.795 69 N CB -0.808 37.751 38.487 0.120 0.000 0.909 69 N HN 0.543 nan 8.380 nan 0.000 0.546 70 P HA -0.167 nan 4.420 nan 0.000 0.215 70 P C 1.322 178.773 177.300 0.251 0.000 1.157 70 P CA 1.236 64.553 63.100 0.362 0.000 0.863 70 P CB 0.181 32.086 31.700 0.341 0.000 0.787 71 R N -0.002 120.580 120.500 0.136 0.000 2.073 71 R HA -0.032 4.308 4.340 -0.000 0.000 0.234 71 R C 2.787 179.088 176.300 0.002 0.000 1.134 71 R CA 1.665 57.784 56.100 0.031 0.000 0.952 71 R CB -1.039 29.294 30.300 0.055 0.000 0.850 71 R HN 0.168 nan 8.270 nan 0.000 0.433 72 S N 0.466 116.217 115.700 0.085 0.000 2.365 72 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 72 S C 2.136 176.783 174.600 0.079 0.000 1.039 72 S CA 1.484 59.761 58.200 0.128 0.000 1.033 72 S CB -0.233 63.101 63.200 0.223 0.000 0.887 72 S HN 0.082 nan 8.310 nan 0.000 0.447 73 V N 1.448 121.456 119.914 0.156 0.000 2.295 73 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 73 V C 2.639 178.584 176.094 -0.249 0.000 1.049 73 V CA 1.964 64.309 62.300 0.075 0.000 1.024 73 V CB -1.494 30.546 31.823 0.362 0.000 0.648 73 V HN 0.595 nan 8.190 nan 0.000 0.447 74 G N -0.290 108.160 108.800 -0.582 0.000 2.422 74 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 74 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 74 G C 1.617 176.331 174.900 -0.309 0.000 1.146 74 G CA 1.174 45.656 45.100 -1.031 0.000 0.769 74 G HN 0.434 nan 8.290 nan 0.000 0.547 75 K N 1.342 121.583 120.400 -0.265 0.000 2.031 75 K HA 0.238 4.557 4.320 -0.000 0.000 0.205 75 K C 2.703 179.154 176.600 -0.250 0.000 1.049 75 K CA 1.402 57.559 56.287 -0.217 0.000 0.939 75 K CB -0.936 31.494 32.500 -0.116 0.000 0.717 75 K HN 0.127 nan 8.250 nan 0.000 0.438 76 A N 1.249 123.864 122.820 -0.341 0.000 1.940 76 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 76 A C 1.993 179.343 177.584 -0.390 0.000 1.176 76 A CA 1.882 53.624 52.037 -0.492 0.000 0.631 76 A CB -0.639 17.436 19.000 -1.543 0.000 0.814 76 A HN 0.427 nan 8.150 nan 0.000 0.446 77 N N -0.710 117.787 118.700 -0.339 0.000 2.270 77 N HA -0.125 4.615 4.740 -0.000 0.000 0.181 77 N C 1.775 177.130 175.510 -0.258 0.000 1.016 77 N CA 1.325 54.318 53.050 -0.096 0.000 0.870 77 N CB -0.178 38.434 38.487 0.208 0.000 0.979 77 N HN 0.785 nan 8.380 nan 0.000 0.431 78 E N 1.152 120.951 120.200 -0.669 0.000 2.072 78 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 78 E C 1.935 178.114 176.600 -0.702 0.000 0.985 78 E CA 0.952 56.462 56.400 -1.483 0.000 0.801 78 E CB 0.040 28.849 29.700 -1.484 0.000 0.750 78 E HN 0.317 nan 8.360 nan 0.000 0.452 79 Q N 0.128 119.700 119.800 -0.380 0.000 2.119 79 Q HA -0.183 4.157 4.340 -0.000 0.000 0.201 79 Q C 2.284 178.218 176.000 -0.111 0.000 0.972 79 Q CA 1.277 56.968 55.803 -0.186 0.000 0.847 79 Q CB -0.072 28.635 28.738 -0.052 0.000 0.903 79 Q HN 0.354 nan 8.270 nan 0.000 0.433 80 L N 0.578 121.770 121.223 -0.051 0.000 2.027 80 L HA -0.001 4.339 4.340 -0.000 0.000 0.206 80 L C 2.244 179.097 176.870 -0.029 0.000 1.074 80 L CA 2.144 56.989 54.840 0.009 0.000 0.745 80 L CB -0.925 41.177 42.059 0.072 0.000 0.898 80 L HN 0.232 nan 8.230 nan 0.000 0.433 81 A N -0.298 122.484 122.820 -0.063 0.000 1.940 81 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 81 A C 2.441 180.002 177.584 -0.038 0.000 1.176 81 A CA 1.986 54.019 52.037 -0.006 0.000 0.631 81 A CB -1.180 17.826 19.000 0.011 0.000 0.814 81 A HN 0.617 nan 8.150 nan 0.000 0.446 82 A N -0.425 122.326 122.820 -0.115 0.000 1.845 82 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 82 A C 2.214 179.766 177.584 -0.054 0.000 1.195 82 A CA 1.920 53.905 52.037 -0.087 0.000 0.616 82 A CB -1.198 17.729 19.000 -0.121 0.000 0.832 82 A HN 0.504 nan 8.150 nan 0.000 0.443 83 V N -0.178 119.692 119.914 -0.075 0.000 2.324 83 V HA -0.276 3.844 4.120 -0.000 0.000 0.250 83 V C 2.550 178.595 176.094 -0.081 0.000 1.060 83 V CA 2.155 64.393 62.300 -0.104 0.000 1.042 83 V CB -1.052 30.647 31.823 -0.207 0.000 0.650 83 V HN 0.366 nan 8.190 nan 0.000 0.450 84 V N 0.215 120.104 119.914 -0.042 0.000 2.307 84 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 84 V C 2.754 178.869 176.094 0.035 0.000 1.045 84 V CA 1.945 64.246 62.300 0.002 0.000 1.024 84 V CB -1.204 30.653 31.823 0.056 0.000 0.651 84 V HN 0.558 nan 8.190 nan 0.000 0.449 85 A N -0.190 122.659 122.820 0.047 0.000 1.948 85 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 85 A C 2.160 179.767 177.584 0.037 0.000 1.177 85 A CA 2.315 54.387 52.037 0.059 0.000 0.636 85 A CB -0.535 18.494 19.000 0.048 0.000 0.815 85 A HN 0.573 nan 8.150 nan 0.000 0.449 86 E N -0.167 120.044 120.200 0.018 0.000 2.017 86 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 86 E C 2.296 178.913 176.600 0.028 0.000 0.997 86 E CA 2.448 58.859 56.400 0.019 0.000 0.804 86 E CB -0.534 29.175 29.700 0.015 0.000 0.757 86 E HN 0.699 nan 8.360 nan 0.000 0.448 87 T N -1.540 113.028 114.554 0.023 0.000 2.867 87 T HA -0.113 4.237 4.350 -0.000 0.000 0.268 87 T C 1.788 176.516 174.700 0.047 0.000 1.057 87 T CA 0.907 63.027 62.100 0.032 0.000 1.136 87 T CB -0.179 68.698 68.868 0.016 0.000 0.874 87 T HN 0.015 nan 8.240 nan 0.000 0.466 88 Q N 1.038 120.873 119.800 0.057 0.000 2.167 88 Q HA 0.028 4.368 4.340 -0.000 0.000 0.202 88 Q C 2.289 178.346 176.000 0.095 0.000 0.970 88 Q CA 1.292 57.161 55.803 0.111 0.000 0.855 88 Q CB -0.301 28.536 28.738 0.164 0.000 0.911 88 Q HN 0.630 nan 8.270 nan 0.000 0.438 89 K N 0.688 121.117 120.400 0.049 0.000 2.032 89 K HA -0.100 4.219 4.320 -0.000 0.000 0.209 89 K C 1.293 177.914 176.600 0.034 0.000 1.048 89 K CA 1.144 57.443 56.287 0.021 0.000 0.927 89 K CB 0.114 32.623 32.500 0.015 0.000 0.712 89 K HN 0.123 nan 8.250 nan 0.000 0.441 90 N N 0.056 118.782 118.700 0.043 0.000 2.575 90 N HA -0.020 4.720 4.740 -0.000 0.000 0.192 90 N C 0.471 176.015 175.510 0.057 0.000 1.200 90 N CA 1.143 54.218 53.050 0.043 0.000 0.897 90 N CB 0.488 38.998 38.487 0.038 0.000 0.990 90 N HN 0.445 nan 8.380 nan 0.000 0.449 91 G N 0.944 109.794 108.800 0.083 0.000 2.176 91 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 91 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 91 G C 0.293 175.252 174.900 0.098 0.000 1.024 91 G CA 0.910 46.075 45.100 0.109 0.000 0.755 91 G HN 0.543 nan 8.290 nan 0.000 0.507 92 T N -1.944 112.661 114.554 0.085 0.000 2.952 92 T HA 0.753 5.103 4.350 -0.000 0.000 0.286 92 T C 0.377 175.112 174.700 0.058 0.000 1.024 92 T CA -1.068 61.071 62.100 0.066 0.000 1.029 92 T CB 2.085 70.979 68.868 0.042 0.000 1.094 92 T HN 0.479 nan 8.240 nan 0.000 0.515 93 I N 3.057 123.655 120.570 0.046 0.000 2.325 93 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 93 I C 0.685 176.798 176.117 -0.006 0.000 1.019 93 I CA -0.661 60.659 61.300 0.033 0.000 1.302 93 I CB 1.387 39.448 38.000 0.101 0.000 1.401 93 I HN 0.823 nan 8.210 nan 0.000 0.485 94 S N 6.025 121.701 115.700 -0.040 0.000 2.513 94 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 94 S C -0.429 174.166 174.600 -0.008 0.000 1.254 94 S CA -0.749 57.429 58.200 -0.037 0.000 1.053 94 S CB 1.660 64.826 63.200 -0.055 0.000 0.958 94 S HN 0.333 nan 8.310 nan 0.000 0.491 95 V N 3.828 123.746 119.914 0.007 0.000 2.380 95 V HA 0.332 4.452 4.120 -0.000 0.000 0.286 95 V C -0.433 175.673 176.094 0.020 0.000 1.015 95 V CA -0.714 61.605 62.300 0.032 0.000 0.834 95 V CB 1.480 33.340 31.823 0.062 0.000 1.009 95 V HN 0.852 nan 8.190 nan 0.000 0.428 96 V N 6.533 126.463 119.914 0.028 0.000 2.439 96 V HA 0.440 4.560 4.120 -0.000 0.000 0.282 96 V C -0.005 176.115 176.094 0.043 0.000 1.039 96 V CA -0.451 61.877 62.300 0.046 0.000 0.913 96 V CB 1.694 33.566 31.823 0.081 0.000 0.983 96 V HN 0.617 nan 8.190 nan 0.000 0.460 97 L N 5.064 126.317 121.223 0.050 0.000 2.262 97 L HA 0.600 4.940 4.340 -0.000 0.000 0.288 97 L C 0.828 177.741 176.870 0.072 0.000 1.035 97 L CA -0.223 54.643 54.840 0.043 0.000 0.820 97 L CB 1.185 43.266 42.059 0.038 0.000 1.204 97 L HN 0.756 nan 8.230 nan 0.000 0.424 98 G N 1.738 110.576 108.800 0.064 0.000 2.448 98 G HA2 0.476 4.436 3.960 -0.000 0.000 0.285 98 G HA3 0.476 4.436 3.960 -0.000 0.000 0.285 98 G C 0.614 175.565 174.900 0.085 0.000 1.176 98 G CA 0.049 45.204 45.100 0.092 0.000 0.852 98 G HN 0.734 nan 8.290 nan 0.000 0.530 99 G N 0.744 109.614 108.800 0.117 0.000 2.524 99 G HA2 0.011 3.971 3.960 -0.000 0.000 1.005 99 G HA3 0.011 3.971 3.960 -0.000 0.000 1.005 99 G C 0.412 175.372 174.900 0.099 0.000 1.148 99 G CA 0.740 45.906 45.100 0.110 0.000 1.591 99 G HN 1.082 nan 8.290 nan 0.000 0.895 100 D N -3.316 117.153 120.400 0.114 0.000 2.360 100 D HA 0.076 4.716 4.640 -0.000 0.000 0.242 100 D C 1.040 177.468 176.300 0.213 0.000 1.184 100 D CA -0.089 53.991 54.000 0.133 0.000 0.930 100 D CB 0.322 41.188 40.800 0.110 0.000 1.161 100 D HN 0.527 nan 8.370 nan 0.000 0.447 101 H N -0.802 118.342 119.070 0.123 0.000 2.567 101 H HA -0.082 4.473 4.556 -0.000 0.000 0.276 101 H C 1.514 176.959 175.328 0.196 0.000 1.016 101 H CA 0.451 56.588 56.048 0.149 0.000 1.186 101 H CB 0.371 30.244 29.762 0.185 0.000 1.351 101 H HN 0.521 nan 8.280 nan 0.000 0.605 102 S N -0.269 115.600 115.700 0.281 0.000 2.453 102 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 102 S C 1.852 176.558 174.600 0.177 0.000 1.005 102 S CA 0.408 58.726 58.200 0.195 0.000 0.949 102 S CB -0.028 63.285 63.200 0.189 0.000 0.774 102 S HN 0.300 nan 8.310 nan 0.000 0.510 103 M N 1.598 121.314 119.600 0.193 0.000 2.700 103 M HA 0.252 4.732 4.480 -0.000 0.000 0.249 103 M C 2.164 178.580 176.300 0.193 0.000 1.082 103 M CA 0.587 55.966 55.300 0.131 0.000 1.077 103 M CB -1.774 30.893 32.600 0.111 0.000 1.477 103 M HN 0.581 nan 8.290 nan 0.000 0.529 104 A N 0.466 123.442 122.820 0.259 0.000 2.014 104 A HA -0.043 4.276 4.320 -0.000 0.000 0.218 104 A C 2.216 179.947 177.584 0.244 0.000 1.163 104 A CA 0.723 52.935 52.037 0.292 0.000 0.652 104 A CB -0.484 18.724 19.000 0.346 0.000 0.808 104 A HN 0.430 nan 8.150 nan 0.000 0.449 105 I N -0.196 120.499 120.570 0.208 0.000 2.099 105 I HA -0.263 3.907 4.170 -0.000 0.000 0.239 105 I C 2.765 179.034 176.117 0.254 0.000 1.066 105 I CA 1.477 62.888 61.300 0.185 0.000 1.324 105 I CB -0.833 37.249 38.000 0.137 0.000 1.037 105 I HN 0.390 nan 8.210 nan 0.000 0.401 106 G N -0.473 108.497 108.800 0.284 0.000 2.421 106 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 106 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 106 G C 1.777 176.808 174.900 0.218 0.000 1.171 106 G CA 1.053 46.333 45.100 0.301 0.000 0.775 106 G HN 0.386 nan 8.290 nan 0.000 0.543 107 S N 0.260 116.077 115.700 0.196 0.000 2.359 107 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 107 S C 2.415 177.137 174.600 0.203 0.000 1.039 107 S CA 1.427 59.755 58.200 0.215 0.000 1.042 107 S CB -0.305 63.058 63.200 0.272 0.000 0.915 107 S HN 0.361 nan 8.310 nan 0.000 0.439 108 I N 0.663 121.290 120.570 0.095 0.000 2.353 108 I HA -0.097 4.073 4.170 -0.000 0.000 0.248 108 I C 2.614 178.775 176.117 0.073 0.000 1.119 108 I CA 0.821 62.071 61.300 -0.084 0.000 1.417 108 I CB -0.566 37.344 38.000 -0.150 0.000 1.078 108 I HN 0.280 nan 8.210 nan 0.000 0.421 109 S N 1.102 116.893 115.700 0.152 0.000 2.351 109 S HA -0.171 4.299 4.470 -0.000 0.000 0.220 109 S C 2.180 176.899 174.600 0.199 0.000 1.035 109 S CA 1.703 60.021 58.200 0.196 0.000 1.031 109 S CB -0.912 62.496 63.200 0.346 0.000 0.928 109 S HN 0.626 nan 8.310 nan 0.000 0.433 110 G N 0.442 109.366 108.800 0.207 0.000 2.469 110 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 110 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 110 G C 1.171 176.198 174.900 0.212 0.000 1.150 110 G CA 1.383 46.585 45.100 0.169 0.000 0.763 110 G HN 0.695 nan 8.290 nan 0.000 0.561 111 H N 0.595 119.738 119.070 0.121 0.000 2.321 111 H HA -0.006 4.550 4.556 -0.000 0.000 0.300 111 H C 2.862 178.278 175.328 0.147 0.000 1.087 111 H CA 0.979 57.123 56.048 0.160 0.000 1.319 111 H CB 0.049 29.928 29.762 0.194 0.000 1.379 111 H HN 0.354 nan 8.280 nan 0.000 0.501 112 A N 1.141 124.037 122.820 0.125 0.000 1.978 112 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 112 A C 2.397 180.016 177.584 0.059 0.000 1.170 112 A CA 1.402 53.458 52.037 0.031 0.000 0.636 112 A CB -0.504 18.507 19.000 0.019 0.000 0.810 112 A HN 0.457 nan 8.150 nan 0.000 0.448 113 R N -0.836 119.717 120.500 0.087 0.000 2.103 113 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 113 R C 1.940 178.251 176.300 0.018 0.000 1.142 113 R CA 1.775 57.911 56.100 0.061 0.000 0.960 113 R CB -0.439 29.906 30.300 0.075 0.000 0.858 113 R HN 0.433 nan 8.270 nan 0.000 0.439 114 V N -0.954 118.968 119.914 0.014 0.000 2.535 114 V HA -0.098 4.022 4.120 -0.000 0.000 0.246 114 V C 0.174 176.071 176.094 -0.328 0.000 1.045 114 V CA 1.246 63.462 62.300 -0.140 0.000 1.058 114 V CB -0.291 31.448 31.823 -0.140 0.000 0.689 114 V HN 0.321 nan 8.190 nan 0.000 0.461 115 H N 0.505 119.616 119.070 0.069 0.000 2.423 115 H HA 0.253 4.809 4.556 -0.000 0.000 0.237 115 H C -1.765 173.534 175.328 -0.048 0.000 1.391 115 H CA -1.544 54.511 56.048 0.011 0.000 1.453 115 H CB 1.018 30.786 29.762 0.009 0.000 1.484 115 H HN 0.131 nan 8.280 nan 0.000 0.505 116 P HA -0.186 nan 4.420 nan 0.000 0.221 116 P C 0.512 177.820 177.300 0.014 0.000 1.145 116 P CA 1.202 64.314 63.100 0.020 0.000 0.795 116 P CB 0.493 32.201 31.700 0.014 0.000 0.775 117 D N -0.267 120.152 120.400 0.031 0.000 2.325 117 D HA 0.040 4.680 4.640 -0.000 0.000 0.225 117 D C 0.937 177.239 176.300 0.003 0.000 1.096 117 D CA -0.342 53.668 54.000 0.017 0.000 0.844 117 D CB -0.874 39.941 40.800 0.026 0.000 0.925 117 D HN 0.130 nan 8.370 nan 0.000 0.513 118 L N 0.647 121.856 121.223 -0.024 0.000 2.473 118 L HA 0.332 4.672 4.340 -0.000 0.000 0.268 118 L C 0.230 177.094 176.870 -0.011 0.000 1.215 118 L CA -1.660 53.147 54.840 -0.055 0.000 0.823 118 L CB -0.038 41.893 42.059 -0.213 0.000 1.099 118 L HN 0.191 nan 8.230 nan 0.000 0.483 119 C N 0.003 119.323 119.300 0.033 0.000 2.614 119 C HA 0.937 5.397 4.460 -0.000 0.000 0.320 119 C C -0.037 175.031 174.990 0.130 0.000 1.200 119 C CA -0.967 58.096 59.018 0.074 0.000 1.700 119 C CB 0.870 28.666 27.740 0.094 0.000 2.275 119 C HN 0.774 nan 8.230 nan 0.000 0.492 120 V N 2.725 122.724 119.914 0.142 0.000 2.448 120 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 120 V C -0.147 176.065 176.094 0.195 0.000 1.025 120 V CA -0.328 62.098 62.300 0.211 0.000 0.859 120 V CB 1.515 33.467 31.823 0.214 0.000 0.988 120 V HN 0.828 nan 8.190 nan 0.000 0.431 121 I N 4.442 125.141 120.570 0.215 0.000 2.330 121 I HA 0.249 4.418 4.170 -0.000 0.000 0.286 121 I C -0.574 175.655 176.117 0.186 0.000 1.025 121 I CA -0.165 61.232 61.300 0.162 0.000 1.197 121 I CB 0.845 38.914 38.000 0.116 0.000 1.358 121 I HN 0.651 nan 8.210 nan 0.000 0.467 122 W N 8.142 129.417 121.300 -0.043 0.000 2.311 122 W HA 0.411 5.070 4.660 -0.001 0.000 0.317 122 W C -1.248 175.280 176.519 0.014 0.000 1.065 122 W CA -0.446 56.894 57.345 -0.009 0.000 1.364 122 W CB 1.451 30.814 29.460 -0.160 0.000 1.233 122 W HN 0.106 nan 8.180 nan 0.000 0.409 123 V N 7.163 126.974 119.914 -0.171 0.000 2.348 123 V HA 0.267 4.387 4.120 -0.000 0.000 0.270 123 V C -0.046 175.874 176.094 -0.290 0.000 1.037 123 V CA 0.081 62.163 62.300 -0.364 0.000 0.872 123 V CB 1.001 32.158 31.823 -1.110 0.000 1.002 123 V HN 0.448 nan 8.190 nan 0.000 0.464 124 D N 3.118 123.534 120.400 0.027 0.000 2.671 124 D HA 0.525 5.165 4.640 -0.000 0.000 0.273 124 D C 0.265 176.616 176.300 0.085 0.000 1.264 124 D CA -0.006 54.082 54.000 0.146 0.000 0.788 124 D CB 2.591 43.696 40.800 0.509 0.000 1.324 124 D HN 0.370 nan 8.370 nan 0.000 0.424 125 A N 0.510 123.299 122.820 -0.053 0.000 2.267 125 A HA 0.205 4.525 4.320 -0.000 0.000 0.213 125 A C 0.054 177.401 177.584 -0.395 0.000 1.192 125 A CA 0.665 52.544 52.037 -0.264 0.000 0.851 125 A CB -0.224 18.527 19.000 -0.415 0.000 0.881 125 A HN 0.488 nan 8.150 nan 0.000 0.494 126 H N -1.831 117.320 119.070 0.136 0.000 2.569 126 H HA 0.395 4.951 4.556 0.000 0.000 0.357 126 H C 1.198 176.566 175.328 0.067 0.000 1.153 126 H CA 0.083 56.183 56.048 0.087 0.000 1.193 126 H CB 1.466 31.310 29.762 0.136 0.000 1.602 126 H HN 0.128 nan 8.280 nan 0.000 0.523 127 T N -2.076 112.440 114.554 -0.063 0.000 3.023 127 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 127 T C 0.235 174.851 174.700 -0.140 0.000 1.093 127 T CA 0.452 62.295 62.100 -0.430 0.000 1.129 127 T CB -0.170 68.323 68.868 -0.625 0.000 0.899 127 T HN 0.703 nan 8.240 nan 0.000 0.491 128 D N 0.239 120.649 120.400 0.017 0.000 2.751 128 D HA -0.146 4.493 4.640 -0.000 0.000 0.233 128 D C 0.121 176.357 176.300 -0.106 0.000 1.149 128 D CA 0.358 54.370 54.000 0.020 0.000 0.682 128 D CB -1.570 39.333 40.800 0.171 0.000 1.068 128 D HN 0.560 nan 8.370 nan 0.000 0.429 129 I N -0.706 119.793 120.570 -0.118 0.000 3.936 129 I HA 0.004 4.174 4.170 -0.000 0.000 0.330 129 I C 0.293 176.334 176.117 -0.127 0.000 1.509 129 I CA -0.289 60.932 61.300 -0.131 0.000 1.126 129 I CB 0.151 38.078 38.000 -0.120 0.000 1.115 129 I HN -0.118 nan 8.210 nan 0.000 0.424 130 N N 2.214 120.850 118.700 -0.106 0.000 2.454 130 N HA 0.044 4.784 4.740 -0.000 0.000 0.254 130 N C 0.196 175.581 175.510 -0.209 0.000 1.228 130 N CA 0.541 53.522 53.050 -0.115 0.000 0.900 130 N CB 0.950 39.391 38.487 -0.077 0.000 1.089 130 N HN 0.259 nan 8.380 nan 0.000 0.449 131 T N -1.089 113.310 114.554 -0.260 0.000 2.927 131 T HA 0.364 4.714 4.350 -0.000 0.000 0.281 131 T C -1.921 172.561 174.700 -0.363 0.000 0.998 131 T CA -1.823 59.969 62.100 -0.514 0.000 1.019 131 T CB 1.787 70.394 68.868 -0.435 0.000 1.061 131 T HN 0.130 nan 8.240 nan 0.000 0.518 132 P HA 0.057 nan 4.420 nan 0.000 0.226 132 P C 1.046 178.325 177.300 -0.035 0.000 1.146 132 P CA 0.794 63.817 63.100 -0.129 0.000 0.773 132 P CB -0.051 31.648 31.700 -0.002 0.000 0.772 133 L N -2.150 119.040 121.223 -0.054 0.000 2.513 133 L HA 0.072 4.412 4.340 -0.000 0.000 0.222 133 L C 1.919 178.766 176.870 -0.038 0.000 1.096 133 L CA 1.327 56.157 54.840 -0.017 0.000 0.857 133 L CB -0.729 41.342 42.059 0.020 0.000 1.026 133 L HN 0.088 nan 8.230 nan 0.000 0.469 134 T N -4.839 109.678 114.554 -0.061 0.000 3.001 134 T HA 0.046 4.396 4.350 -0.000 0.000 0.251 134 T C 0.932 175.603 174.700 -0.048 0.000 1.040 134 T CA -0.038 62.031 62.100 -0.052 0.000 0.985 134 T CB -0.417 68.420 68.868 -0.051 0.000 1.011 134 T HN 0.165 nan 8.240 nan 0.000 0.509 135 T N 1.404 115.928 114.554 -0.051 0.000 2.928 135 T HA 0.283 4.633 4.350 -0.000 0.000 0.305 135 T C 1.021 175.706 174.700 -0.026 0.000 1.035 135 T CA -0.387 61.691 62.100 -0.036 0.000 1.145 135 T CB 1.232 70.083 68.868 -0.028 0.000 0.963 135 T HN 0.090 nan 8.240 nan 0.000 0.545 136 S N 1.363 117.050 115.700 -0.022 0.000 2.478 136 S HA 0.128 4.598 4.470 -0.000 0.000 0.222 136 S C 1.143 175.736 174.600 -0.013 0.000 1.008 136 S CA 0.054 58.243 58.200 -0.018 0.000 0.928 136 S CB -0.017 63.172 63.200 -0.017 0.000 0.781 136 S HN 0.972 nan 8.310 nan 0.000 0.518 137 S N -0.355 115.339 115.700 -0.010 0.000 2.600 137 S HA 0.669 5.139 4.470 -0.000 0.000 0.300 137 S C 0.847 175.450 174.600 0.005 0.000 1.087 137 S CA -0.423 57.775 58.200 -0.003 0.000 0.965 137 S CB 1.589 64.786 63.200 -0.005 0.000 1.089 137 S HN 0.117 nan 8.310 nan 0.000 0.496 138 G N 0.916 109.726 108.800 0.017 0.000 2.744 138 G HA2 0.027 3.986 3.960 -0.000 0.000 0.211 138 G HA3 0.027 3.986 3.960 -0.000 0.000 0.211 138 G C 0.177 175.103 174.900 0.044 0.000 1.143 138 G CA -0.417 44.705 45.100 0.037 0.000 0.788 138 G HN 0.735 nan 8.290 nan 0.000 0.534 139 N N 0.912 119.629 118.700 0.028 0.000 2.315 139 N HA -0.017 4.723 4.740 -0.000 0.000 0.270 139 N C 1.064 176.595 175.510 0.035 0.000 1.329 139 N CA 0.161 53.229 53.050 0.030 0.000 0.860 139 N CB 1.333 39.827 38.487 0.013 0.000 1.095 139 N HN 0.095 nan 8.380 nan 0.000 0.487 140 L N 1.249 122.502 121.223 0.051 0.000 2.552 140 L HA -0.019 4.321 4.340 -0.000 0.000 0.227 140 L C 1.886 178.782 176.870 0.043 0.000 1.146 140 L CA 0.387 55.245 54.840 0.031 0.000 0.858 140 L CB -0.052 42.022 42.059 0.026 0.000 0.969 140 L HN 0.586 nan 8.230 nan 0.000 0.451 141 A N -0.471 122.394 122.820 0.074 0.000 2.238 141 A HA 0.177 4.497 4.320 -0.000 0.000 0.208 141 A C 1.896 179.542 177.584 0.103 0.000 1.177 141 A CA 0.826 52.934 52.037 0.118 0.000 0.804 141 A CB -0.413 18.666 19.000 0.131 0.000 0.823 141 A HN 0.365 nan 8.150 nan 0.000 0.482 142 G N -1.434 107.396 108.800 0.050 0.000 3.277 142 G HA2 0.260 4.220 3.960 -0.000 0.000 0.243 142 G HA3 0.260 4.220 3.960 -0.000 0.000 0.243 142 G C 0.887 175.794 174.900 0.011 0.000 1.107 142 G CA 0.124 45.238 45.100 0.023 0.000 0.771 142 G HN 0.545 nan 8.290 nan 0.000 0.544 143 Q N -0.579 119.238 119.800 0.028 0.000 2.164 143 Q HA 0.090 4.430 4.340 -0.000 0.000 0.226 143 Q C -1.264 174.789 176.000 0.088 0.000 0.813 143 Q CA -0.789 55.036 55.803 0.037 0.000 0.978 143 Q CB 0.793 29.597 28.738 0.110 0.000 1.149 143 Q HN 0.183 nan 8.270 nan 0.000 0.489 144 P HA -0.263 nan 4.420 nan 0.000 0.219 144 P C 1.374 178.691 177.300 0.029 0.000 1.161 144 P CA 1.579 64.713 63.100 0.056 0.000 0.909 144 P CB 0.069 31.853 31.700 0.140 0.000 0.793 145 V N -0.837 118.981 119.914 -0.160 0.000 2.626 145 V HA -0.199 3.921 4.120 -0.000 0.000 0.252 145 V C 2.388 178.431 176.094 -0.086 0.000 1.067 145 V CA 1.845 64.012 62.300 -0.222 0.000 1.081 145 V CB -1.801 29.776 31.823 -0.410 0.000 0.686 145 V HN 0.126 nan 8.190 nan 0.000 0.468 146 A N 0.030 122.805 122.820 -0.074 0.000 1.933 146 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 146 A C 1.920 179.437 177.584 -0.111 0.000 1.175 146 A CA 1.684 53.610 52.037 -0.184 0.000 0.628 146 A CB -0.662 18.044 19.000 -0.490 0.000 0.814 146 A HN 0.495 nan 8.150 nan 0.000 0.444 147 F N -0.430 119.456 119.950 -0.106 0.000 2.558 147 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 147 F C 1.707 177.499 175.800 -0.014 0.000 1.119 147 F CA 0.652 58.651 58.000 -0.002 0.000 1.451 147 F CB -0.146 38.781 39.000 -0.122 0.000 1.091 147 F HN 0.088 nan 8.300 nan 0.000 0.563 148 L N -1.017 120.284 121.223 0.130 0.000 2.556 148 L HA 0.154 4.494 4.340 -0.000 0.000 0.226 148 L C 0.554 177.435 176.870 0.018 0.000 1.089 148 L CA 0.043 54.918 54.840 0.058 0.000 0.864 148 L CB 0.028 42.110 42.059 0.039 0.000 1.067 148 L HN -0.067 nan 8.230 nan 0.000 0.477 149 L N 0.791 122.019 121.223 0.008 0.000 2.331 149 L HA 0.088 4.428 4.340 -0.000 0.000 0.278 149 L C 1.259 178.127 176.870 -0.004 0.000 1.106 149 L CA 0.054 54.890 54.840 -0.006 0.000 0.824 149 L CB 1.371 43.420 42.059 -0.016 0.000 1.142 149 L HN 0.096 nan 8.230 nan 0.000 0.443 150 K N 1.815 122.208 120.400 -0.013 0.000 2.026 150 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 150 K C 1.394 177.978 176.600 -0.027 0.000 1.048 150 K CA 1.433 57.707 56.287 -0.022 0.000 0.929 150 K CB 0.120 32.608 32.500 -0.020 0.000 0.713 150 K HN 0.525 nan 8.250 nan 0.000 0.439 151 E N 0.513 120.701 120.200 -0.020 0.000 2.396 151 E HA -0.139 4.211 4.350 -0.000 0.000 0.200 151 E C 0.944 177.535 176.600 -0.016 0.000 1.023 151 E CA 0.642 57.030 56.400 -0.021 0.000 0.857 151 E CB 0.062 29.750 29.700 -0.020 0.000 0.775 151 E HN 0.065 nan 8.360 nan 0.000 0.525 152 L N -0.092 121.130 121.223 -0.002 0.000 2.640 152 L HA 0.165 4.505 4.340 -0.000 0.000 0.230 152 L C 0.339 177.198 176.870 -0.018 0.000 1.123 152 L CA 0.081 54.944 54.840 0.039 0.000 0.900 152 L CB 0.045 42.164 42.059 0.101 0.000 1.146 152 L HN -0.180 nan 8.230 nan 0.000 0.484 153 K N -0.051 120.295 120.400 -0.091 0.000 2.447 153 K HA 0.333 4.653 4.320 -0.000 0.000 0.281 153 K C 1.310 177.764 176.600 -0.243 0.000 1.031 153 K CA 1.037 57.201 56.287 -0.205 0.000 1.019 153 K CB 0.077 32.494 32.500 -0.138 0.000 0.918 153 K HN 0.245 nan 8.250 nan 0.000 0.476 154 G N 3.591 112.146 108.800 -0.408 0.000 2.162 154 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 154 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 154 G C 0.604 175.364 174.900 -0.233 0.000 0.976 154 G CA 0.407 45.319 45.100 -0.313 0.000 0.655 154 G HN 0.626 nan 8.290 nan 0.000 0.533 155 K N -0.565 119.709 120.400 -0.211 0.000 2.444 155 K HA 0.313 4.633 4.320 -0.000 0.000 0.193 155 K C 0.544 177.200 176.600 0.093 0.000 1.024 155 K CA 0.752 57.030 56.287 -0.015 0.000 1.077 155 K CB 0.012 32.556 32.500 0.074 0.000 0.833 155 K HN 0.811 nan 8.250 nan 0.000 0.517 156 F N -0.117 119.776 119.950 -0.095 0.000 2.619 156 F HA 0.524 5.051 4.527 0.000 0.000 0.308 156 F C -2.891 172.875 175.800 -0.056 0.000 1.097 156 F CA -3.071 54.879 58.000 -0.083 0.000 0.953 156 F CB 0.336 39.248 39.000 -0.147 0.000 1.287 156 F HN -0.258 nan 8.300 nan 0.000 0.446 157 P HA 0.034 nan 4.420 nan 0.000 0.266 157 P C -0.606 176.731 177.300 0.062 0.000 1.193 157 P CA 0.072 63.266 63.100 0.156 0.000 0.770 157 P CB 0.711 32.651 31.700 0.400 0.000 0.836 158 D N 0.417 120.782 120.400 -0.058 0.000 2.400 158 D HA 0.127 4.766 4.640 -0.000 0.000 0.238 158 D C -0.071 176.066 176.300 -0.271 0.000 1.157 158 D CA 0.269 54.194 54.000 -0.126 0.000 0.889 158 D CB 0.770 41.513 40.800 -0.096 0.000 1.199 158 D HN 0.003 nan 8.370 nan 0.000 0.436 159 V N 3.248 123.056 119.914 -0.177 0.000 2.495 159 V HA 0.235 4.354 4.120 -0.000 0.000 0.298 159 V C -2.192 173.870 176.094 -0.054 0.000 1.031 159 V CA -1.853 60.234 62.300 -0.355 0.000 0.871 159 V CB 1.751 33.587 31.823 0.022 0.000 0.988 159 V HN 0.379 nan 8.190 nan 0.000 0.432 160 P HA 0.173 nan 4.420 nan 0.000 0.255 160 P C 0.948 178.302 177.300 0.091 0.000 1.173 160 P CA 1.617 64.719 63.100 0.002 0.000 0.780 160 P CB 0.167 31.887 31.700 0.032 0.000 0.758 161 G N 2.170 110.997 108.800 0.045 0.000 2.218 161 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 161 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 161 G C 0.458 175.237 174.900 -0.201 0.000 0.994 161 G CA -0.447 44.605 45.100 -0.080 0.000 0.637 161 G HN 0.430 nan 8.290 nan 0.000 0.505 162 F N 2.307 122.274 119.950 0.029 0.000 2.639 162 F HA 0.263 4.790 4.527 -0.000 0.000 0.302 162 F C 2.280 177.896 175.800 -0.305 0.000 1.097 162 F CA 0.794 58.668 58.000 -0.210 0.000 1.294 162 F CB 0.681 39.647 39.000 -0.057 0.000 1.027 162 F HN 0.217 nan 8.300 nan 0.000 0.550 163 S N 0.534 116.244 115.700 0.018 0.000 2.419 163 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 163 S C 1.840 176.441 174.600 0.001 0.000 1.019 163 S CA 1.068 59.277 58.200 0.014 0.000 0.982 163 S CB -0.960 62.276 63.200 0.061 0.000 0.789 163 S HN 0.721 nan 8.310 nan 0.000 0.490 164 W N 2.035 123.362 121.300 0.045 0.000 2.595 164 W HA 0.295 4.955 4.660 -0.000 0.000 0.257 164 W C -0.237 176.319 176.519 0.062 0.000 1.267 164 W CA -0.339 57.024 57.345 0.031 0.000 1.300 164 W CB -0.943 28.514 29.460 -0.005 0.000 1.120 164 W HN -0.014 nan 8.180 nan 0.000 0.618 165 V N 3.211 122.635 119.914 -0.815 0.000 2.614 165 V HA 0.158 4.277 4.120 -0.000 0.000 0.291 165 V C 0.254 176.222 176.094 -0.210 0.000 1.049 165 V CA 0.567 62.440 62.300 -0.713 0.000 1.038 165 V CB 1.067 32.435 31.823 -0.758 0.000 0.980 165 V HN -0.022 nan 8.190 nan 0.000 0.481 166 T N 6.455 120.954 114.554 -0.091 0.000 2.864 166 T HA 0.338 4.688 4.350 -0.000 0.000 0.299 166 T C -2.582 172.111 174.700 -0.012 0.000 1.011 166 T CA -1.196 60.889 62.100 -0.026 0.000 0.975 166 T CB 1.424 70.306 68.868 0.023 0.000 0.962 166 T HN 0.426 nan 8.240 nan 0.000 0.448 167 P HA 0.014 nan 4.420 nan 0.000 0.253 167 P C 0.934 178.234 177.300 0.000 0.000 1.170 167 P CA -0.089 63.008 63.100 -0.005 0.000 0.806 167 P CB -0.231 31.458 31.700 -0.019 0.000 0.775 168 C N 3.913 123.219 119.300 0.010 0.000 2.527 168 C HA 0.243 4.702 4.460 -0.000 0.000 0.280 168 C C 1.121 176.110 174.990 -0.000 0.000 1.353 168 C CA -0.203 58.821 59.018 0.010 0.000 1.749 168 C CB -0.830 26.922 27.740 0.021 0.000 2.088 168 C HN 0.472 nan 8.230 nan 0.000 0.508 169 I N 1.628 122.196 120.570 -0.003 0.000 2.740 169 I HA 0.662 4.831 4.170 -0.000 0.000 0.303 169 I C -0.230 175.882 176.117 -0.009 0.000 1.044 169 I CA -0.453 60.843 61.300 -0.007 0.000 1.064 169 I CB 1.583 39.578 38.000 -0.008 0.000 1.249 169 I HN 0.307 nan 8.210 nan 0.000 0.433 170 S N 3.574 119.269 115.700 -0.007 0.000 2.730 170 S HA 0.702 5.172 4.470 -0.000 0.000 0.284 170 S C 1.154 175.756 174.600 0.003 0.000 1.153 170 S CA -0.156 58.040 58.200 -0.006 0.000 0.995 170 S CB 1.398 64.594 63.200 -0.007 0.000 1.058 170 S HN 1.066 nan 8.310 nan 0.000 0.552 171 A N 0.179 123.003 122.820 0.008 0.000 2.125 171 A HA 0.013 4.332 4.320 -0.000 0.000 0.219 171 A C 1.748 179.377 177.584 0.074 0.000 1.156 171 A CA 1.221 53.275 52.037 0.028 0.000 0.671 171 A CB -0.685 18.327 19.000 0.021 0.000 0.794 171 A HN 0.598 nan 8.150 nan 0.000 0.459 172 K N 0.321 120.755 120.400 0.057 0.000 2.426 172 K HA 0.052 4.372 4.320 -0.000 0.000 0.193 172 K C 0.272 176.901 176.600 0.050 0.000 1.028 172 K CA 0.620 56.946 56.287 0.065 0.000 1.047 172 K CB 0.108 32.595 32.500 -0.021 0.000 0.821 172 K HN 0.473 nan 8.250 nan 0.000 0.513 173 D N -0.602 119.833 120.400 0.058 0.000 2.398 173 D HA 0.101 4.741 4.640 -0.000 0.000 0.210 173 D C 0.021 176.379 176.300 0.098 0.000 1.094 173 D CA 0.024 54.058 54.000 0.056 0.000 0.839 173 D CB 0.963 41.775 40.800 0.020 0.000 0.963 173 D HN 0.145 nan 8.370 nan 0.000 0.506 174 I N 0.769 121.402 120.570 0.106 0.000 2.646 174 I HA 0.319 4.489 4.170 -0.000 0.000 0.299 174 I C -1.457 174.693 176.117 0.054 0.000 1.036 174 I CA -0.786 60.536 61.300 0.036 0.000 1.074 174 I CB 2.379 40.305 38.000 -0.124 0.000 1.258 174 I HN -0.406 nan 8.210 nan 0.000 0.430 175 V N 6.879 126.804 119.914 0.019 0.000 2.623 175 V HA 0.390 4.510 4.120 -0.000 0.000 0.304 175 V C -1.257 174.878 176.094 0.068 0.000 1.054 175 V CA -0.516 61.823 62.300 0.065 0.000 0.882 175 V CB 1.772 33.688 31.823 0.155 0.000 1.002 175 V HN 0.510 nan 8.190 nan 0.000 0.424 176 Y N 4.640 125.060 120.300 0.200 0.000 2.334 176 Y HA 0.686 5.236 4.550 -0.000 0.000 0.328 176 Y C 0.242 176.298 175.900 0.259 0.000 1.130 176 Y CA -0.618 57.621 58.100 0.232 0.000 1.163 176 Y CB 1.597 40.158 38.460 0.168 0.000 1.207 176 Y HN 0.414 nan 8.280 nan 0.000 0.471 177 I N 1.875 122.662 120.570 0.363 0.000 2.478 177 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 177 I C 0.397 176.597 176.117 0.138 0.000 1.042 177 I CA -0.464 60.972 61.300 0.228 0.000 1.067 177 I CB 1.941 39.981 38.000 0.067 0.000 1.233 177 I HN 0.846 nan 8.210 nan 0.000 0.431 178 G N 5.201 114.082 108.800 0.135 0.000 2.163 178 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.213 178 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.213 178 G C 0.094 175.018 174.900 0.040 0.000 0.991 178 G CA -0.690 44.450 45.100 0.066 0.000 0.653 178 G HN 0.468 nan 8.290 nan 0.000 0.518 179 L N 0.331 121.585 121.223 0.051 0.000 2.525 179 L HA 0.345 4.685 4.340 -0.000 0.000 0.278 179 L C 1.695 178.530 176.870 -0.058 0.000 1.218 179 L CA 1.274 56.086 54.840 -0.046 0.000 0.878 179 L CB 0.437 42.416 42.059 -0.133 0.000 1.127 179 L HN 0.568 nan 8.230 nan 0.000 0.492 180 R N 0.303 120.741 120.500 -0.103 0.000 2.425 180 R HA 0.163 4.503 4.340 -0.000 0.000 0.299 180 R C -0.752 175.492 176.300 -0.093 0.000 0.830 180 R CA -0.361 55.689 56.100 -0.083 0.000 1.052 180 R CB 0.345 30.610 30.300 -0.057 0.000 1.747 180 R HN 0.527 nan 8.270 nan 0.000 0.472 181 D N 1.271 121.603 120.400 -0.113 0.000 2.472 181 D HA 0.243 4.883 4.640 -0.000 0.000 0.248 181 D C -1.478 174.830 176.300 0.012 0.000 1.271 181 D CA -0.242 53.735 54.000 -0.038 0.000 0.888 181 D CB 1.742 42.539 40.800 -0.004 0.000 1.337 181 D HN 0.059 nan 8.370 nan 0.000 0.526 182 V N 2.411 122.298 119.914 -0.045 0.000 2.459 182 V HA 0.413 4.533 4.120 -0.000 0.000 0.295 182 V C 0.334 176.405 176.094 -0.038 0.000 1.029 182 V CA -0.960 61.307 62.300 -0.055 0.000 0.874 182 V CB 1.831 33.581 31.823 -0.122 0.000 0.985 182 V HN 0.327 nan 8.190 nan 0.000 0.438 183 D N 5.363 125.753 120.400 -0.016 0.000 2.362 183 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 183 D C -1.464 174.841 176.300 0.008 0.000 1.132 183 D CA -1.506 52.489 54.000 -0.010 0.000 0.907 183 D CB 1.572 42.366 40.800 -0.010 0.000 1.195 183 D HN 0.242 nan 8.370 nan 0.000 0.429 184 P HA -0.129 nan 4.420 nan 0.000 0.215 184 P C 1.341 178.690 177.300 0.083 0.000 1.157 184 P CA 1.549 64.673 63.100 0.041 0.000 0.874 184 P CB 0.183 31.887 31.700 0.007 0.000 0.790 185 G N 0.107 108.930 108.800 0.037 0.000 2.480 185 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.216 185 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.216 185 G C 1.442 176.388 174.900 0.076 0.000 1.200 185 G CA 0.914 46.042 45.100 0.047 0.000 0.782 185 G HN 0.282 nan 8.290 nan 0.000 0.554 186 E N -0.592 119.620 120.200 0.020 0.000 2.085 186 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 186 E C 2.173 178.754 176.600 -0.031 0.000 0.994 186 E CA 0.946 57.328 56.400 -0.030 0.000 0.801 186 E CB -0.354 29.302 29.700 -0.072 0.000 0.743 186 E HN 0.622 nan 8.360 nan 0.000 0.453 187 H N -0.284 118.735 119.070 -0.085 0.000 2.319 187 H HA -0.202 4.354 4.556 0.000 0.000 0.299 187 H C 2.139 177.439 175.328 -0.046 0.000 1.092 187 H CA 1.782 57.765 56.048 -0.108 0.000 1.302 187 H CB -0.105 29.609 29.762 -0.080 0.000 1.373 187 H HN 0.216 nan 8.280 nan 0.000 0.497 188 Y N 1.477 121.711 120.300 -0.110 0.000 2.053 188 Y HA -0.263 4.287 4.550 -0.000 0.000 0.277 188 Y C 2.657 178.468 175.900 -0.149 0.000 1.159 188 Y CA 2.048 60.068 58.100 -0.133 0.000 1.125 188 Y CB -0.745 37.684 38.460 -0.053 0.000 0.969 188 Y HN 0.150 nan 8.280 nan 0.000 0.492 189 I N 0.584 121.081 120.570 -0.122 0.000 2.118 189 I HA -0.348 3.822 4.170 -0.000 0.000 0.241 189 I C 2.520 178.511 176.117 -0.211 0.000 1.070 189 I CA 2.249 63.443 61.300 -0.177 0.000 1.327 189 I CB -0.724 37.239 38.000 -0.061 0.000 1.034 189 I HN 0.437 nan 8.210 nan 0.000 0.405 190 I N -1.451 119.000 120.570 -0.198 0.000 2.493 190 I HA -0.173 3.997 4.170 -0.000 0.000 0.254 190 I C 2.326 178.354 176.117 -0.149 0.000 1.160 190 I CA 1.324 62.535 61.300 -0.149 0.000 1.445 190 I CB -0.408 37.473 38.000 -0.199 0.000 1.086 190 I HN 0.059 nan 8.210 nan 0.000 0.433 191 K N 1.313 121.540 120.400 -0.288 0.000 2.044 191 K HA 0.004 4.324 4.320 -0.000 0.000 0.204 191 K C 2.191 178.644 176.600 -0.245 0.000 1.049 191 K CA 1.760 57.889 56.287 -0.263 0.000 0.945 191 K CB -0.824 31.430 32.500 -0.410 0.000 0.724 191 K HN 0.342 nan 8.250 nan 0.000 0.440 192 T N 1.991 116.321 114.554 -0.374 0.000 2.746 192 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 192 T C 1.606 176.186 174.700 -0.200 0.000 1.039 192 T CA 0.994 62.879 62.100 -0.358 0.000 1.142 192 T CB -0.079 68.434 68.868 -0.593 0.000 0.866 192 T HN -0.043 nan 8.240 nan 0.000 0.444 193 L N 0.502 121.628 121.223 -0.161 0.000 2.599 193 L HA 0.325 4.665 4.340 -0.000 0.000 0.230 193 L C 1.783 178.628 176.870 -0.043 0.000 1.141 193 L CA 0.535 55.325 54.840 -0.083 0.000 0.877 193 L CB -1.022 41.001 42.059 -0.059 0.000 1.009 193 L HN 0.448 nan 8.230 nan 0.000 0.447 194 G N 0.358 109.129 108.800 -0.049 0.000 2.273 194 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.280 194 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.280 194 G C 0.373 175.286 174.900 0.022 0.000 1.047 194 G CA 0.107 45.196 45.100 -0.018 0.000 0.869 194 G HN 0.326 nan 8.290 nan 0.000 0.502 195 I N -0.227 120.375 120.570 0.053 0.000 2.588 195 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 195 I C 0.856 177.021 176.117 0.080 0.000 1.119 195 I CA -0.513 60.850 61.300 0.105 0.000 1.419 195 I CB 0.925 39.028 38.000 0.172 0.000 1.394 195 I HN 0.046 nan 8.210 nan 0.000 0.562 196 K N 7.204 127.563 120.400 -0.069 0.000 2.339 196 K HA 0.259 4.579 4.320 -0.000 0.000 0.286 196 K C -1.232 175.274 176.600 -0.157 0.000 1.050 196 K CA 0.121 56.175 56.287 -0.389 0.000 0.956 196 K CB 0.301 32.222 32.500 -0.966 0.000 0.990 196 K HN 0.426 nan 8.250 nan 0.000 0.475 197 Y N 1.220 121.315 120.300 -0.342 0.000 2.581 197 Y HA 0.612 5.162 4.550 -0.001 0.000 0.337 197 Y C -1.568 174.064 175.900 -0.448 0.000 1.108 197 Y CA -1.643 56.354 58.100 -0.173 0.000 1.033 197 Y CB 0.971 39.425 38.460 -0.010 0.000 1.318 197 Y HN 0.302 nan 8.280 nan 0.000 0.459 198 F N 2.404 122.487 119.950 0.221 0.000 2.532 198 F HA 0.525 5.051 4.527 -0.001 0.000 0.365 198 F C 0.383 176.285 175.800 0.169 0.000 1.112 198 F CA -0.705 57.366 58.000 0.119 0.000 1.082 198 F CB 1.517 40.533 39.000 0.027 0.000 1.319 198 F HN 0.726 nan 8.300 nan 0.000 0.457 199 S N 2.306 118.202 115.700 0.326 0.000 2.634 199 S HA 0.198 4.667 4.470 -0.000 0.000 0.261 199 S C 1.459 176.147 174.600 0.147 0.000 1.271 199 S CA -0.781 57.531 58.200 0.187 0.000 0.985 199 S CB 0.761 64.039 63.200 0.129 0.000 0.968 199 S HN 0.501 nan 8.310 nan 0.000 0.568 200 M N 1.280 120.931 119.600 0.084 0.000 2.267 200 M HA -0.080 4.399 4.480 -0.000 0.000 0.263 200 M C 2.514 178.856 176.300 0.070 0.000 1.063 200 M CA 2.090 57.430 55.300 0.068 0.000 1.090 200 M CB -2.382 30.241 32.600 0.039 0.000 1.392 200 M HN 1.042 nan 8.290 nan 0.000 0.422 201 T N -1.314 113.282 114.554 0.070 0.000 2.821 201 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 201 T C 1.608 176.355 174.700 0.077 0.000 1.046 201 T CA 1.593 63.730 62.100 0.061 0.000 1.139 201 T CB 0.022 68.921 68.868 0.051 0.000 0.871 201 T HN 0.257 nan 8.240 nan 0.000 0.454 202 E N 0.790 121.059 120.200 0.115 0.000 2.106 202 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 202 E C 2.386 179.071 176.600 0.142 0.000 0.984 202 E CA 0.890 57.377 56.400 0.144 0.000 0.806 202 E CB -0.576 29.257 29.700 0.222 0.000 0.750 202 E HN 0.436 nan 8.360 nan 0.000 0.458 203 V N 1.625 121.615 119.914 0.126 0.000 2.407 203 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 203 V C 1.531 177.645 176.094 0.033 0.000 1.055 203 V CA 1.910 64.246 62.300 0.061 0.000 1.049 203 V CB -0.476 31.376 31.823 0.048 0.000 0.662 203 V HN 0.220 nan 8.190 nan 0.000 0.455 204 D N 0.105 120.530 120.400 0.042 0.000 2.097 204 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 204 D C 2.178 178.491 176.300 0.022 0.000 0.989 204 D CA 1.640 55.657 54.000 0.027 0.000 0.827 204 D CB -0.172 40.646 40.800 0.029 0.000 0.966 204 D HN 0.470 nan 8.370 nan 0.000 0.456 205 K N 0.476 120.896 120.400 0.033 0.000 2.025 205 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 205 K C 2.181 178.795 176.600 0.023 0.000 1.049 205 K CA 0.835 57.139 56.287 0.028 0.000 0.933 205 K CB -0.018 32.504 32.500 0.036 0.000 0.714 205 K HN 0.104 nan 8.250 nan 0.000 0.438 206 L N -0.388 120.854 121.223 0.031 0.000 2.253 206 L HA 0.220 4.560 4.340 -0.000 0.000 0.205 206 L C 0.823 177.682 176.870 -0.020 0.000 1.078 206 L CA 0.315 55.165 54.840 0.016 0.000 0.805 206 L CB -0.096 41.988 42.059 0.041 0.000 0.963 206 L HN 0.513 nan 8.230 nan 0.000 0.459 207 G N 0.092 108.872 108.800 -0.033 0.000 2.712 207 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 207 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 207 G C -0.031 174.804 174.900 -0.109 0.000 1.181 207 G CA -0.291 44.767 45.100 -0.071 0.000 0.762 207 G HN -0.012 nan 8.290 nan 0.000 0.641 208 I N 2.150 122.635 120.570 -0.142 0.000 2.335 208 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 208 I C 2.564 178.595 176.117 -0.145 0.000 1.129 208 I CA 3.107 64.322 61.300 -0.142 0.000 1.402 208 I CB -0.582 37.344 38.000 -0.124 0.000 1.069 208 I HN 0.962 nan 8.210 nan 0.000 0.424 209 G N 0.007 108.653 108.800 -0.256 0.000 2.511 209 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.216 209 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.216 209 G C 1.737 176.625 174.900 -0.020 0.000 1.218 209 G CA 1.094 46.112 45.100 -0.136 0.000 0.788 209 G HN 0.312 nan 8.290 nan 0.000 0.560 210 K N 0.223 120.587 120.400 -0.061 0.000 2.147 210 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 210 K C 2.504 179.027 176.600 -0.128 0.000 1.049 210 K CA 0.945 57.205 56.287 -0.046 0.000 0.936 210 K CB -0.630 31.857 32.500 -0.022 0.000 0.722 210 K HN 0.197 nan 8.250 nan 0.000 0.446 211 V N 0.628 120.395 119.914 -0.245 0.000 2.295 211 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 211 V C 2.291 177.988 176.094 -0.661 0.000 1.049 211 V CA 1.725 63.644 62.300 -0.636 0.000 1.024 211 V CB -0.425 31.019 31.823 -0.632 0.000 0.648 211 V HN 0.332 nan 8.190 nan 0.000 0.447 212 M N -0.691 118.679 119.600 -0.384 0.000 2.175 212 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 212 M C 2.136 178.203 176.300 -0.388 0.000 1.063 212 M CA 1.428 56.443 55.300 -0.475 0.000 1.119 212 M CB -1.269 31.166 32.600 -0.274 0.000 1.377 212 M HN 0.446 nan 8.290 nan 0.000 0.415 213 E N 0.378 120.522 120.200 -0.094 0.000 2.085 213 E HA -0.214 4.135 4.350 -0.000 0.000 0.194 213 E C 1.847 178.495 176.600 0.079 0.000 0.994 213 E CA 1.336 57.781 56.400 0.074 0.000 0.801 213 E CB 0.157 29.900 29.700 0.072 0.000 0.743 213 E HN 0.544 nan 8.360 nan 0.000 0.453 214 E N -0.858 119.343 120.200 0.002 0.000 2.112 214 E HA -0.117 4.233 4.350 -0.000 0.000 0.190 214 E C 2.186 178.886 176.600 0.167 0.000 0.979 214 E CA 1.406 57.876 56.400 0.116 0.000 0.814 214 E CB 0.074 29.900 29.700 0.210 0.000 0.762 214 E HN 0.364 nan 8.360 nan 0.000 0.460 215 T N -0.941 113.608 114.554 -0.009 0.000 2.867 215 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 215 T C 1.634 176.450 174.700 0.194 0.000 1.057 215 T CA 0.724 62.875 62.100 0.084 0.000 1.136 215 T CB -0.302 68.487 68.868 -0.132 0.000 0.874 215 T HN -0.042 nan 8.240 nan 0.000 0.466 216 F N 2.913 122.927 119.950 0.107 0.000 2.113 216 F HA 0.073 4.600 4.527 0.000 0.000 0.297 216 F C 3.106 178.964 175.800 0.097 0.000 1.103 216 F CA 0.707 58.757 58.000 0.083 0.000 1.248 216 F CB -1.171 37.852 39.000 0.038 0.000 0.999 216 F HN 0.384 nan 8.300 nan 0.000 0.475 217 S N -1.087 114.795 115.700 0.303 0.000 2.447 217 S HA -0.241 4.229 4.470 -0.000 0.000 0.233 217 S C 1.937 176.660 174.600 0.204 0.000 1.006 217 S CA 0.851 59.172 58.200 0.202 0.000 0.957 217 S CB -1.260 62.038 63.200 0.163 0.000 0.773 217 S HN 0.483 nan 8.310 nan 0.000 0.507 218 Y N 1.874 122.249 120.300 0.124 0.000 2.206 218 Y HA 0.276 4.826 4.550 0.000 0.000 0.292 218 Y C 1.890 177.843 175.900 0.090 0.000 1.123 218 Y CA 1.134 59.292 58.100 0.096 0.000 1.142 218 Y CB -0.208 38.315 38.460 0.106 0.000 1.006 218 Y HN 0.192 nan 8.280 nan 0.000 0.518 219 L N -0.432 120.920 121.223 0.215 0.000 2.375 219 L HA 0.004 4.344 4.340 -0.000 0.000 0.215 219 L C 1.263 178.163 176.870 0.050 0.000 1.108 219 L CA 0.595 55.490 54.840 0.091 0.000 0.830 219 L CB -0.003 42.200 42.059 0.240 0.000 0.959 219 L HN 0.265 nan 8.230 nan 0.000 0.457 220 L N -1.787 119.491 121.223 0.092 0.000 2.966 220 L HA 0.281 4.621 4.340 -0.000 0.000 0.262 220 L C 2.246 179.128 176.870 0.020 0.000 1.165 220 L CA 0.087 54.952 54.840 0.041 0.000 0.978 220 L CB -0.052 42.027 42.059 0.032 0.000 1.337 220 L HN 0.097 nan 8.230 nan 0.000 0.563 221 G N 1.011 109.829 108.800 0.030 0.000 2.513 221 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.219 221 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.219 221 G C 1.732 176.631 174.900 -0.003 0.000 1.160 221 G CA 0.920 46.033 45.100 0.021 0.000 0.767 221 G HN 0.260 nan 8.290 nan 0.000 0.571 222 R N -0.598 119.889 120.500 -0.022 0.000 2.041 222 R HA 0.161 4.501 4.340 -0.000 0.000 0.221 222 R C 0.264 176.551 176.300 -0.021 0.000 1.196 222 R CA 0.625 56.711 56.100 -0.024 0.000 0.969 222 R CB 0.017 30.294 30.300 -0.038 0.000 0.858 222 R HN 0.071 nan 8.270 nan 0.000 0.444 223 K N 1.754 122.140 120.400 -0.024 0.000 2.221 223 K HA 0.259 4.579 4.320 -0.000 0.000 0.258 223 K C -0.830 175.759 176.600 -0.017 0.000 0.944 223 K CA -0.787 55.488 56.287 -0.019 0.000 0.823 223 K CB 1.900 34.389 32.500 -0.017 0.000 1.113 223 K HN -0.209 nan 8.250 nan 0.000 0.431 224 K N 3.123 123.511 120.400 -0.019 0.000 2.297 224 K HA 0.205 4.525 4.320 -0.000 0.000 0.286 224 K C 0.286 176.876 176.600 -0.017 0.000 1.053 224 K CA -0.151 56.120 56.287 -0.027 0.000 0.940 224 K CB 0.653 33.130 32.500 -0.038 0.000 1.019 224 K HN 0.582 nan 8.250 nan 0.000 0.475 225 R N 2.016 122.507 120.500 -0.015 0.000 2.799 225 R HA 0.574 4.913 4.340 -0.000 0.000 0.270 225 R C -2.925 173.365 176.300 -0.016 0.000 1.010 225 R CA -2.393 53.702 56.100 -0.008 0.000 0.916 225 R CB 0.271 30.572 30.300 0.002 0.000 1.228 225 R HN 0.227 nan 8.270 nan 0.000 0.469 226 P HA 0.153 nan 4.420 nan 0.000 0.268 226 P C -0.563 176.752 177.300 0.026 0.000 1.204 226 P CA 0.117 63.185 63.100 -0.053 0.000 0.768 226 P CB 0.408 32.001 31.700 -0.178 0.000 0.842 227 I N 2.960 123.576 120.570 0.077 0.000 2.336 227 I HA 0.251 4.421 4.170 -0.000 0.000 0.292 227 I C 0.385 176.635 176.117 0.221 0.000 0.991 227 I CA -0.532 60.848 61.300 0.133 0.000 1.227 227 I CB 0.867 38.933 38.000 0.110 0.000 1.366 227 I HN 0.416 nan 8.210 nan 0.000 0.466 228 H N 6.646 125.817 119.070 0.168 0.000 2.595 228 H HA 0.463 5.019 4.556 -0.000 0.000 0.313 228 H C -1.262 174.162 175.328 0.161 0.000 1.023 228 H CA -0.748 55.438 56.048 0.231 0.000 1.218 228 H CB 1.230 31.160 29.762 0.280 0.000 1.403 228 H HN 0.433 nan 8.280 nan 0.000 0.477 229 L N 4.773 125.921 121.223 -0.125 0.000 2.262 229 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 229 L C -0.639 176.174 176.870 -0.094 0.000 1.035 229 L CA 0.066 54.887 54.840 -0.031 0.000 0.820 229 L CB 1.125 43.173 42.059 -0.019 0.000 1.204 229 L HN 0.557 nan 8.230 nan 0.000 0.424 230 S N 5.341 121.049 115.700 0.013 0.000 2.448 230 S HA 0.484 4.954 4.470 -0.000 0.000 0.320 230 S C -0.956 173.519 174.600 -0.209 0.000 1.071 230 S CA -0.374 57.771 58.200 -0.093 0.000 1.113 230 S CB -0.089 62.978 63.200 -0.221 0.000 0.972 230 S HN 0.442 nan 8.310 nan 0.000 0.465 231 F N 4.623 124.408 119.950 -0.274 0.000 2.375 231 F HA 0.375 4.902 4.527 -0.000 0.000 0.361 231 F C 0.012 175.614 175.800 -0.330 0.000 1.117 231 F CA -1.280 56.569 58.000 -0.251 0.000 1.037 231 F CB 0.922 39.819 39.000 -0.172 0.000 1.192 231 F HN 0.433 nan 8.300 nan 0.000 0.452 232 D N 4.462 124.764 120.400 -0.162 0.000 2.277 232 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 232 D C 0.936 177.336 176.300 0.167 0.000 1.134 232 D CA 0.122 54.035 54.000 -0.145 0.000 0.863 232 D CB 2.035 42.785 40.800 -0.084 0.000 1.143 232 D HN 0.450 nan 8.370 nan 0.000 0.458 233 V N 3.529 123.539 119.914 0.160 0.000 2.720 233 V HA -0.231 3.889 4.120 -0.000 0.000 0.256 233 V C 1.251 177.459 176.094 0.191 0.000 1.082 233 V CA 2.144 64.569 62.300 0.207 0.000 1.101 233 V CB -0.402 31.480 31.823 0.099 0.000 0.693 233 V HN 0.635 nan 8.190 nan 0.000 0.479 234 D N -0.757 119.735 120.400 0.153 0.000 2.363 234 D HA 0.043 4.683 4.640 -0.000 0.000 0.226 234 D C 1.860 178.224 176.300 0.107 0.000 1.020 234 D CA 0.869 54.956 54.000 0.145 0.000 0.892 234 D CB -0.406 40.508 40.800 0.191 0.000 0.900 234 D HN 0.357 nan 8.370 nan 0.000 0.531 235 G N -0.020 108.842 108.800 0.102 0.000 2.484 235 G HA2 0.039 3.999 3.960 -0.000 0.000 0.218 235 G HA3 0.039 3.999 3.960 -0.000 0.000 0.218 235 G C 0.634 175.588 174.900 0.091 0.000 1.130 235 G CA 0.019 45.136 45.100 0.028 0.000 0.784 235 G HN 0.269 nan 8.290 nan 0.000 0.543 236 L N 0.144 121.478 121.223 0.186 0.000 2.375 236 L HA 0.311 4.651 4.340 -0.000 0.000 0.268 236 L C -0.140 176.871 176.870 0.235 0.000 1.058 236 L CA -0.966 54.021 54.840 0.244 0.000 0.803 236 L CB 1.381 43.630 42.059 0.316 0.000 1.212 236 L HN -0.007 nan 8.230 nan 0.000 0.451 237 D N 1.607 122.188 120.400 0.302 0.000 2.488 237 D HA 0.011 4.651 4.640 -0.000 0.000 0.238 237 D C -1.667 174.676 176.300 0.072 0.000 1.138 237 D CA -0.805 53.297 54.000 0.169 0.000 0.873 237 D CB 1.119 42.013 40.800 0.156 0.000 1.183 237 D HN 0.221 nan 8.370 nan 0.000 0.458 238 P HA -0.174 nan 4.420 nan 0.000 0.221 238 P C 0.992 178.227 177.300 -0.107 0.000 1.141 238 P CA 0.508 63.598 63.100 -0.017 0.000 0.794 238 P CB 0.233 31.924 31.700 -0.015 0.000 0.764 239 V N -2.412 117.334 119.914 -0.280 0.000 3.041 239 V HA -0.127 3.993 4.120 -0.000 0.000 0.260 239 V C 1.499 177.234 176.094 -0.598 0.000 1.105 239 V CA 1.561 63.568 62.300 -0.490 0.000 1.125 239 V CB -0.900 30.516 31.823 -0.678 0.000 0.730 239 V HN 0.040 nan 8.190 nan 0.000 0.479 240 F N -0.038 119.951 119.950 0.065 0.000 2.500 240 F HA 0.138 4.664 4.527 -0.000 0.000 0.285 240 F C 1.535 177.387 175.800 0.086 0.000 1.088 240 F CA 0.789 58.843 58.000 0.091 0.000 1.432 240 F CB -0.286 38.811 39.000 0.162 0.000 1.131 240 F HN 0.142 nan 8.300 nan 0.000 0.582 241 T N -1.611 113.068 114.554 0.210 0.000 3.514 241 T HA 0.267 4.617 4.350 -0.000 0.000 0.259 241 T C -2.003 172.749 174.700 0.087 0.000 1.466 241 T CA -1.627 60.561 62.100 0.146 0.000 1.562 241 T CB 0.706 69.675 68.868 0.168 0.000 0.924 241 T HN -0.120 nan 8.240 nan 0.000 0.678 242 P HA -0.018 nan 4.420 nan 0.000 0.217 242 P C 0.955 178.276 177.300 0.036 0.000 1.150 242 P CA 0.710 63.828 63.100 0.029 0.000 0.832 242 P CB -0.132 31.571 31.700 0.005 0.000 0.787 243 A N 0.746 123.589 122.820 0.039 0.000 3.046 243 A HA 0.293 4.613 4.320 -0.000 0.000 0.259 243 A C 0.229 177.839 177.584 0.043 0.000 1.843 243 A CA 0.324 52.383 52.037 0.036 0.000 1.451 243 A CB -1.444 17.575 19.000 0.031 0.000 1.025 243 A HN 0.252 nan 8.150 nan 0.000 0.625 244 T N -1.956 112.628 114.554 0.049 0.000 2.887 244 T HA 0.563 4.913 4.350 -0.000 0.000 0.292 244 T C 1.315 176.047 174.700 0.053 0.000 1.087 244 T CA -0.044 62.091 62.100 0.058 0.000 1.009 244 T CB 1.672 70.589 68.868 0.083 0.000 1.203 244 T HN 0.300 nan 8.240 nan 0.000 0.518 245 G N 0.133 108.965 108.800 0.053 0.000 2.494 245 G HA2 0.179 4.138 3.960 -0.000 0.000 0.216 245 G HA3 0.179 4.138 3.960 -0.000 0.000 0.216 245 G C 0.397 175.327 174.900 0.050 0.000 1.140 245 G CA 0.239 45.363 45.100 0.040 0.000 0.801 245 G HN 0.699 nan 8.290 nan 0.000 0.536 246 T N 2.669 117.275 114.554 0.086 0.000 3.504 246 T HA 0.343 4.693 4.350 -0.000 0.000 0.286 246 T C -2.853 171.962 174.700 0.192 0.000 1.530 246 T CA -0.938 61.237 62.100 0.124 0.000 1.652 246 T CB 2.025 70.941 68.868 0.080 0.000 0.895 246 T HN 0.063 nan 8.240 nan 0.000 0.674 247 P HA 0.325 nan 4.420 nan 0.000 0.271 247 P C -0.712 176.635 177.300 0.079 0.000 1.220 247 P CA -0.213 62.943 63.100 0.094 0.000 0.768 247 P CB 1.217 32.952 31.700 0.059 0.000 0.848 248 V N 4.409 124.355 119.914 0.054 0.000 2.531 248 V HA 0.182 4.302 4.120 -0.000 0.000 0.301 248 V C 0.805 176.905 176.094 0.011 0.000 1.034 248 V CA -1.021 61.294 62.300 0.025 0.000 0.865 248 V CB 1.845 33.656 31.823 -0.021 0.000 0.995 248 V HN 0.510 nan 8.190 nan 0.000 0.424 249 V N 2.006 121.925 119.914 0.008 0.000 3.096 249 V HA 0.747 4.867 4.120 -0.000 0.000 0.306 249 V C 1.176 177.275 176.094 0.008 0.000 1.088 249 V CA 0.684 62.987 62.300 0.004 0.000 1.129 249 V CB 0.569 32.391 31.823 -0.002 0.000 1.014 249 V HN 1.926 nan 8.190 nan 0.000 0.486 250 G N 1.686 110.496 108.800 0.017 0.000 2.149 250 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.235 250 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.235 250 G C 0.445 175.372 174.900 0.046 0.000 1.018 250 G CA 0.146 45.264 45.100 0.029 0.000 0.728 250 G HN 1.802 nan 8.290 nan 0.000 0.508 251 G N -1.153 107.687 108.800 0.067 0.000 2.543 251 G HA2 0.665 4.625 3.960 -0.000 0.000 0.290 251 G HA3 0.665 4.625 3.960 -0.000 0.000 0.290 251 G C 0.595 175.576 174.900 0.134 0.000 1.310 251 G CA -0.984 44.167 45.100 0.086 0.000 1.025 251 G HN 0.666 nan 8.290 nan 0.000 0.502 252 L N 0.456 121.753 121.223 0.123 0.000 2.499 252 L HA 0.163 4.503 4.340 -0.000 0.000 0.281 252 L C 1.358 178.336 176.870 0.180 0.000 1.234 252 L CA -0.196 54.713 54.840 0.115 0.000 0.839 252 L CB 0.644 42.751 42.059 0.080 0.000 1.104 252 L HN 0.650 nan 8.230 nan 0.000 0.500 253 S N 1.072 116.829 115.700 0.095 0.000 2.669 253 S HA 0.108 4.577 4.470 -0.000 0.000 0.270 253 S C 0.742 175.110 174.600 -0.386 0.000 1.225 253 S CA -0.577 57.595 58.200 -0.048 0.000 0.991 253 S CB 0.693 63.892 63.200 -0.002 0.000 0.987 253 S HN 0.574 nan 8.310 nan 0.000 0.552 254 Y N 1.606 121.144 120.300 -1.271 0.000 2.165 254 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 254 Y C 2.533 178.221 175.900 -0.355 0.000 1.155 254 Y CA 1.846 59.460 58.100 -0.811 0.000 1.164 254 Y CB -0.190 37.726 38.460 -0.906 0.000 0.978 254 Y HN 0.692 nan 8.280 nan 0.000 0.513 255 R N 0.094 120.531 120.500 -0.105 0.000 2.081 255 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 255 R C 2.169 178.444 176.300 -0.042 0.000 1.131 255 R CA 1.844 57.924 56.100 -0.033 0.000 0.960 255 R CB -0.261 30.042 30.300 0.004 0.000 0.856 255 R HN 0.488 nan 8.270 nan 0.000 0.436 256 E N -0.533 119.639 120.200 -0.047 0.000 2.106 256 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 256 E C 2.069 178.691 176.600 0.037 0.000 0.984 256 E CA 0.991 57.398 56.400 0.012 0.000 0.806 256 E CB -0.101 29.601 29.700 0.003 0.000 0.750 256 E HN 0.485 nan 8.360 nan 0.000 0.458 257 G N 1.310 110.094 108.800 -0.027 0.000 2.421 257 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 257 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 257 G C 1.563 176.429 174.900 -0.057 0.000 1.171 257 G CA 0.317 45.436 45.100 0.032 0.000 0.775 257 G HN 0.092 nan 8.290 nan 0.000 0.543 258 L N -0.980 120.118 121.223 -0.207 0.000 2.141 258 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 258 L C 2.583 179.413 176.870 -0.065 0.000 1.094 258 L CA 1.015 55.729 54.840 -0.210 0.000 0.763 258 L CB -0.358 41.530 42.059 -0.284 0.000 0.908 258 L HN 0.309 nan 8.230 nan 0.000 0.437 259 Y N 0.690 120.934 120.300 -0.094 0.000 2.200 259 Y HA -0.217 4.334 4.550 0.001 0.000 0.290 259 Y C 2.377 178.260 175.900 -0.028 0.000 1.137 259 Y CA 1.316 59.386 58.100 -0.050 0.000 1.163 259 Y CB -0.092 38.339 38.460 -0.048 0.000 0.988 259 Y HN 0.013 nan 8.280 nan 0.000 0.518 260 I N -0.330 120.242 120.570 0.004 0.000 2.163 260 I HA -0.365 3.805 4.170 -0.000 0.000 0.243 260 I C 2.486 178.566 176.117 -0.061 0.000 1.085 260 I CA 2.105 63.380 61.300 -0.041 0.000 1.347 260 I CB -0.809 37.219 38.000 0.046 0.000 1.044 260 I HN 0.360 nan 8.210 nan 0.000 0.408 261 T N -1.911 112.616 114.554 -0.044 0.000 2.867 261 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 261 T C 1.571 176.222 174.700 -0.081 0.000 1.057 261 T CA 1.179 63.236 62.100 -0.072 0.000 1.136 261 T CB -0.419 68.363 68.868 -0.143 0.000 0.874 261 T HN 0.426 nan 8.240 nan 0.000 0.466 262 E N 0.693 120.818 120.200 -0.126 0.000 2.152 262 E HA -0.069 4.280 4.350 -0.000 0.000 0.192 262 E C 2.442 179.012 176.600 -0.051 0.000 0.983 262 E CA 0.773 57.117 56.400 -0.094 0.000 0.818 262 E CB 0.008 29.623 29.700 -0.141 0.000 0.758 262 E HN 0.474 nan 8.360 nan 0.000 0.467 263 E N 0.752 120.862 120.200 -0.150 0.000 2.107 263 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 263 E C 2.126 178.819 176.600 0.155 0.000 0.982 263 E CA 0.553 56.941 56.400 -0.020 0.000 0.809 263 E CB -0.022 29.653 29.700 -0.042 0.000 0.756 263 E HN 0.330 nan 8.360 nan 0.000 0.459 264 I N 0.482 121.161 120.570 0.183 0.000 2.286 264 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 264 I C 2.435 178.571 176.117 0.032 0.000 1.115 264 I CA 0.973 62.383 61.300 0.183 0.000 1.392 264 I CB -0.286 37.793 38.000 0.131 0.000 1.065 264 I HN 0.094 nan 8.210 nan 0.000 0.418 265 Y N 2.113 122.366 120.300 -0.078 0.000 2.181 265 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 265 Y C 2.344 178.210 175.900 -0.057 0.000 1.146 265 Y CA 1.592 59.643 58.100 -0.082 0.000 1.164 265 Y CB -0.215 38.194 38.460 -0.086 0.000 0.982 265 Y HN -0.052 nan 8.280 nan 0.000 0.515 266 K N -0.422 119.910 120.400 -0.114 0.000 2.280 266 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 266 K C 1.987 178.418 176.600 -0.282 0.000 1.047 266 K CA 1.581 57.744 56.287 -0.206 0.000 0.942 266 K CB -0.275 32.194 32.500 -0.052 0.000 0.739 266 K HN 0.566 nan 8.250 nan 0.000 0.457 267 T N -2.793 111.576 114.554 -0.307 0.000 3.035 267 T HA 0.023 4.373 4.350 -0.000 0.000 0.268 267 T C 1.591 176.133 174.700 -0.264 0.000 1.109 267 T CA 0.766 62.654 62.100 -0.354 0.000 1.119 267 T CB -0.163 68.418 68.868 -0.479 0.000 0.900 267 T HN 0.334 nan 8.240 nan 0.000 0.503 268 G N 1.304 109.936 108.800 -0.281 0.000 2.186 268 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.266 268 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.266 268 G C 0.556 175.383 174.900 -0.122 0.000 0.982 268 G CA 0.644 45.612 45.100 -0.221 0.000 0.670 268 G HN 0.611 nan 8.290 nan 0.000 0.533 269 L N -0.328 120.825 121.223 -0.118 0.000 2.700 269 L HA 0.426 4.765 4.340 -0.000 0.000 0.234 269 L C 1.027 177.883 176.870 -0.023 0.000 1.156 269 L CA -0.674 54.126 54.840 -0.067 0.000 0.946 269 L CB 0.351 42.364 42.059 -0.077 0.000 1.216 269 L HN 0.243 nan 8.230 nan 0.000 0.493 270 L N -0.643 120.568 121.223 -0.019 0.000 2.477 270 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 270 L C 1.062 177.957 176.870 0.041 0.000 1.157 270 L CA 0.871 55.712 54.840 0.001 0.000 0.889 270 L CB 1.242 43.264 42.059 -0.062 0.000 1.158 270 L HN -0.024 nan 8.230 nan 0.000 0.473 271 S N 2.597 118.340 115.700 0.073 0.000 2.691 271 S HA 0.473 4.943 4.470 -0.000 0.000 0.241 271 S C 0.509 175.082 174.600 -0.044 0.000 1.077 271 S CA 0.349 58.593 58.200 0.073 0.000 0.900 271 S CB 0.039 63.358 63.200 0.198 0.000 0.805 271 S HN 0.829 nan 8.310 nan 0.000 0.529 272 G N 1.053 109.843 108.800 -0.016 0.000 2.563 272 G HA2 0.664 4.624 3.960 -0.000 0.000 0.302 272 G HA3 0.664 4.624 3.960 -0.000 0.000 0.302 272 G C -1.957 172.744 174.900 -0.330 0.000 1.301 272 G CA -0.436 44.542 45.100 -0.203 0.000 0.965 272 G HN 0.358 nan 8.290 nan 0.000 0.480 273 L N 1.189 122.251 121.223 -0.269 0.000 2.455 273 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 273 L C -1.620 175.164 176.870 -0.144 0.000 0.968 273 L CA -0.851 53.849 54.840 -0.234 0.000 0.827 273 L CB 2.548 44.534 42.059 -0.121 0.000 1.317 273 L HN 0.438 nan 8.230 nan 0.000 0.407 274 D N 5.677 126.009 120.400 -0.114 0.000 2.629 274 D HA 0.409 5.049 4.640 -0.000 0.000 0.250 274 D C -0.485 175.792 176.300 -0.040 0.000 1.126 274 D CA -0.266 53.719 54.000 -0.026 0.000 0.852 274 D CB 2.937 43.761 40.800 0.039 0.000 1.335 274 D HN 0.215 nan 8.370 nan 0.000 0.518 275 I N 3.391 123.937 120.570 -0.041 0.000 2.412 275 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 275 I C 0.014 176.096 176.117 -0.058 0.000 1.063 275 I CA -0.353 60.907 61.300 -0.066 0.000 1.193 275 I CB 0.206 38.161 38.000 -0.075 0.000 1.370 275 I HN 0.185 nan 8.210 nan 0.000 0.479 276 M N 4.026 123.560 119.600 -0.110 0.000 2.762 276 M HA 0.466 4.946 4.480 -0.000 0.000 0.306 276 M C 0.835 177.083 176.300 -0.086 0.000 1.223 276 M CA -0.375 54.849 55.300 -0.126 0.000 0.896 276 M CB 1.094 33.515 32.600 -0.297 0.000 1.684 276 M HN 0.304 nan 8.290 nan 0.000 0.491 277 E N -1.208 118.970 120.200 -0.036 0.000 3.496 277 E HA -0.124 4.226 4.350 -0.000 0.000 0.300 277 E C -0.737 175.878 176.600 0.026 0.000 0.877 277 E CA 0.328 56.734 56.400 0.009 0.000 1.050 277 E CB -2.143 27.568 29.700 0.018 0.000 1.532 277 E HN 0.517 nan 8.360 nan 0.000 0.447 278 V N 2.371 122.297 119.914 0.019 0.000 2.415 278 V HA 0.094 4.214 4.120 -0.000 0.000 0.267 278 V C 0.705 176.816 176.094 0.028 0.000 1.042 278 V CA -0.000 62.315 62.300 0.025 0.000 1.000 278 V CB 0.800 32.633 31.823 0.017 0.000 1.015 278 V HN 0.138 nan 8.190 nan 0.000 0.478 279 N N 7.597 126.314 118.700 0.030 0.000 2.511 279 N HA 0.364 5.104 4.740 -0.000 0.000 0.249 279 N C -2.013 173.511 175.510 0.023 0.000 0.971 279 N CA -2.079 50.987 53.050 0.025 0.000 0.938 279 N CB 2.505 41.007 38.487 0.024 0.000 1.131 279 N HN 0.171 nan 8.380 nan 0.000 0.505 280 P HA -0.067 nan 4.420 nan 0.000 0.220 280 P C 1.109 178.419 177.300 0.016 0.000 1.148 280 P CA 1.344 64.456 63.100 0.019 0.000 0.803 280 P CB 0.204 31.915 31.700 0.019 0.000 0.782 281 T N -3.838 110.724 114.554 0.014 0.000 3.118 281 T HA 0.046 4.396 4.350 -0.000 0.000 0.260 281 T C 1.373 176.079 174.700 0.011 0.000 1.139 281 T CA 0.519 62.626 62.100 0.011 0.000 1.085 281 T CB -0.953 67.920 68.868 0.009 0.000 0.934 281 T HN 0.049 nan 8.240 nan 0.000 0.518 282 L N 1.108 122.340 121.223 0.014 0.000 2.611 282 L HA 0.383 4.723 4.340 -0.000 0.000 0.229 282 L C 1.425 178.303 176.870 0.014 0.000 1.137 282 L CA -0.513 54.335 54.840 0.014 0.000 0.901 282 L CB -0.244 41.826 42.059 0.018 0.000 1.098 282 L HN 0.365 nan 8.230 nan 0.000 0.456 283 G N -0.222 108.586 108.800 0.013 0.000 2.370 283 G HA2 0.139 4.099 3.960 -0.000 0.000 0.272 283 G HA3 0.139 4.099 3.960 -0.000 0.000 0.272 283 G C 0.578 175.482 174.900 0.007 0.000 1.208 283 G CA -0.373 44.734 45.100 0.011 0.000 0.856 283 G HN 0.143 nan 8.290 nan 0.000 0.500 284 K N 0.031 120.433 120.400 0.004 0.000 2.288 284 K HA 0.014 4.334 4.320 -0.000 0.000 0.201 284 K C 1.218 177.818 176.600 0.000 0.000 1.048 284 K CA 1.212 57.500 56.287 0.001 0.000 0.956 284 K CB 0.107 32.606 32.500 -0.001 0.000 0.746 284 K HN 0.680 nan 8.250 nan 0.000 0.461 285 T N -4.168 110.386 114.554 0.001 0.000 2.883 285 T HA 0.259 4.609 4.350 -0.000 0.000 0.301 285 T C -2.606 172.095 174.700 0.003 0.000 1.158 285 T CA -1.932 60.168 62.100 0.000 0.000 1.007 285 T CB 2.025 70.892 68.868 -0.003 0.000 1.186 285 T HN -0.335 nan 8.240 nan 0.000 0.499 286 P HA -0.120 nan 4.420 nan 0.000 0.216 286 P C 1.448 178.751 177.300 0.006 0.000 1.150 286 P CA 1.365 64.468 63.100 0.005 0.000 0.843 286 P CB 0.135 31.837 31.700 0.004 0.000 0.787 287 E N 0.934 121.136 120.200 0.003 0.000 2.118 287 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 287 E C 1.703 178.306 176.600 0.006 0.000 0.992 287 E CA 1.691 58.093 56.400 0.003 0.000 0.804 287 E CB -1.044 28.654 29.700 -0.002 0.000 0.741 287 E HN 0.295 nan 8.360 nan 0.000 0.458 288 E N -0.173 120.029 120.200 0.005 0.000 2.150 288 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 288 E C 2.106 178.717 176.600 0.018 0.000 0.985 288 E CA 1.228 57.633 56.400 0.008 0.000 0.814 288 E CB 0.085 29.787 29.700 0.003 0.000 0.752 288 E HN 0.217 nan 8.360 nan 0.000 0.466 289 V N 0.920 120.844 119.914 0.017 0.000 2.407 289 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 289 V C 2.282 178.391 176.094 0.024 0.000 1.041 289 V CA 1.855 64.168 62.300 0.021 0.000 1.040 289 V CB -0.488 31.345 31.823 0.016 0.000 0.671 289 V HN 0.284 nan 8.190 nan 0.000 0.455 290 T N -0.396 114.170 114.554 0.020 0.000 2.684 290 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 290 T C 2.069 176.787 174.700 0.030 0.000 1.036 290 T CA 1.758 63.870 62.100 0.021 0.000 1.148 290 T CB -0.237 68.640 68.868 0.014 0.000 0.863 290 T HN 0.321 nan 8.240 nan 0.000 0.436 291 R N 0.322 120.842 120.500 0.033 0.000 2.080 291 R HA -0.132 4.208 4.340 -0.000 0.000 0.236 291 R C 2.643 178.992 176.300 0.082 0.000 1.137 291 R CA 1.953 58.085 56.100 0.053 0.000 0.943 291 R CB -0.649 29.679 30.300 0.046 0.000 0.846 291 R HN 0.337 nan 8.270 nan 0.000 0.431 292 T N 0.472 115.069 114.554 0.071 0.000 2.652 292 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 292 T C 1.894 176.629 174.700 0.058 0.000 1.039 292 T CA 1.658 63.804 62.100 0.077 0.000 1.153 292 T CB -0.302 68.601 68.868 0.058 0.000 0.863 292 T HN 0.034 nan 8.240 nan 0.000 0.428 293 V N 2.464 122.402 119.914 0.041 0.000 2.261 293 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 293 V C 2.496 178.607 176.094 0.029 0.000 1.047 293 V CA 1.678 63.993 62.300 0.026 0.000 1.015 293 V CB -0.739 31.097 31.823 0.021 0.000 0.642 293 V HN 0.424 nan 8.190 nan 0.000 0.446 294 N N 0.356 119.083 118.700 0.044 0.000 2.061 294 N HA -0.201 4.539 4.740 -0.000 0.000 0.193 294 N C 2.093 177.655 175.510 0.087 0.000 1.030 294 N CA 2.289 55.373 53.050 0.056 0.000 0.856 294 N CB -0.853 37.668 38.487 0.057 0.000 1.023 294 N HN 0.636 nan 8.380 nan 0.000 0.424 295 T N -0.650 113.986 114.554 0.137 0.000 2.915 295 T HA 0.079 4.429 4.350 -0.000 0.000 0.269 295 T C 1.859 176.545 174.700 -0.023 0.000 1.071 295 T CA 1.288 63.494 62.100 0.177 0.000 1.132 295 T CB -0.197 68.871 68.868 0.333 0.000 0.878 295 T HN 0.207 nan 8.240 nan 0.000 0.479 296 A N 0.927 123.725 122.820 -0.036 0.000 1.877 296 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 296 A C 2.634 180.143 177.584 -0.125 0.000 1.186 296 A CA 1.813 53.778 52.037 -0.120 0.000 0.620 296 A CB -1.137 17.820 19.000 -0.072 0.000 0.822 296 A HN 0.439 nan 8.150 nan 0.000 0.443 297 V N 0.016 119.895 119.914 -0.058 0.000 2.287 297 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 297 V C 3.066 179.121 176.094 -0.065 0.000 1.053 297 V CA 2.060 64.333 62.300 -0.046 0.000 1.027 297 V CB -1.304 30.512 31.823 -0.011 0.000 0.646 297 V HN 0.627 nan 8.190 nan 0.000 0.447 298 A N -0.415 122.372 122.820 -0.054 0.000 1.940 298 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 298 A C 2.195 179.670 177.584 -0.182 0.000 1.176 298 A CA 1.845 53.838 52.037 -0.073 0.000 0.631 298 A CB -0.526 18.480 19.000 0.009 0.000 0.814 298 A HN 0.532 nan 8.150 nan 0.000 0.446 299 L N -1.028 120.035 121.223 -0.267 0.000 2.156 299 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 299 L C 2.683 179.369 176.870 -0.307 0.000 1.095 299 L CA 1.491 56.111 54.840 -0.366 0.000 0.770 299 L CB -0.590 41.115 42.059 -0.590 0.000 0.914 299 L HN 0.329 nan 8.230 nan 0.000 0.439 300 T N 0.078 114.498 114.554 -0.223 0.000 2.770 300 T HA -0.077 4.272 4.350 -0.000 0.000 0.263 300 T C 1.958 176.620 174.700 -0.063 0.000 1.039 300 T CA 0.979 62.994 62.100 -0.141 0.000 1.142 300 T CB -0.173 68.673 68.868 -0.036 0.000 0.868 300 T HN 0.169 nan 8.240 nan 0.000 0.435 301 L N 1.036 122.238 121.223 -0.034 0.000 2.127 301 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 301 L C 2.834 179.651 176.870 -0.088 0.000 1.089 301 L CA 0.954 55.795 54.840 0.002 0.000 0.757 301 L CB -0.613 41.434 42.059 -0.020 0.000 0.899 301 L HN 0.288 nan 8.230 nan 0.000 0.434 302 S N -0.823 114.777 115.700 -0.166 0.000 2.368 302 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 302 S C 2.155 176.592 174.600 -0.272 0.000 1.029 302 S CA 1.374 59.444 58.200 -0.216 0.000 0.988 302 S CB -0.262 62.811 63.200 -0.212 0.000 0.838 302 S HN 0.522 nan 8.310 nan 0.000 0.462 303 C N 0.710 119.797 119.300 -0.355 0.000 2.422 303 C HA 0.043 4.503 4.460 -0.000 0.000 0.279 303 C C 1.503 176.168 174.990 -0.543 0.000 1.305 303 C CA 0.331 59.048 59.018 -0.501 0.000 1.757 303 C CB -1.684 25.568 27.740 -0.814 0.000 1.962 303 C HN 0.625 nan 8.230 nan 0.000 0.499 304 F N 0.505 120.367 119.950 -0.148 0.000 2.798 304 F HA 0.414 4.942 4.527 0.000 0.000 0.291 304 F C 1.608 177.288 175.800 -0.201 0.000 1.174 304 F CA 0.501 58.396 58.000 -0.175 0.000 1.392 304 F CB -0.611 38.144 39.000 -0.408 0.000 0.966 304 F HN 0.330 nan 8.300 nan 0.000 0.509 305 G N -0.672 107.644 108.800 -0.807 0.000 2.339 305 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.209 305 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.209 305 G C 0.465 175.030 174.900 -0.558 0.000 1.015 305 G CA -0.220 44.201 45.100 -1.131 0.000 0.635 305 G HN 0.204 nan 8.290 nan 0.000 0.499 306 T N 3.117 117.497 114.554 -0.290 0.000 2.792 306 T HA 0.422 4.772 4.350 -0.000 0.000 0.286 306 T C 0.324 174.913 174.700 -0.186 0.000 0.970 306 T CA 0.732 62.727 62.100 -0.175 0.000 1.187 306 T CB 0.991 69.799 68.868 -0.101 0.000 0.915 306 T HN 0.473 nan 8.240 nan 0.000 0.529 307 K N 2.222 122.541 120.400 -0.136 0.000 2.166 307 K HA 0.399 4.719 4.320 -0.000 0.000 0.245 307 K C 1.169 177.743 176.600 -0.042 0.000 0.967 307 K CA -1.005 55.228 56.287 -0.089 0.000 0.863 307 K CB 1.587 34.048 32.500 -0.065 0.000 1.107 307 K HN 0.383 nan 8.250 nan 0.000 0.436 308 R N 1.026 121.516 120.500 -0.016 0.000 2.240 308 R HA -0.091 4.249 4.340 -0.000 0.000 0.203 308 R C 1.421 177.727 176.300 0.011 0.000 1.011 308 R CA 1.016 57.120 56.100 0.006 0.000 1.007 308 R CB 0.184 30.500 30.300 0.027 0.000 0.911 308 R HN 0.698 nan 8.270 nan 0.000 0.468 309 E N -0.060 120.146 120.200 0.010 0.000 2.427 309 E HA 0.094 4.443 4.350 -0.000 0.000 0.196 309 E C 0.564 177.168 176.600 0.007 0.000 1.028 309 E CA 0.450 56.858 56.400 0.015 0.000 0.864 309 E CB 0.297 30.011 29.700 0.023 0.000 0.813 309 E HN 0.181 nan 8.360 nan 0.000 0.514 310 G N 0.036 108.834 108.800 -0.003 0.000 2.497 310 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 310 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 310 G C -1.585 173.307 174.900 -0.013 0.000 1.288 310 G CA -0.560 44.535 45.100 -0.009 0.000 0.899 310 G HN 0.225 nan 8.290 nan 0.000 0.608 311 N N 0.140 118.829 118.700 -0.017 0.000 2.264 311 N HA 0.670 5.410 4.740 -0.000 0.000 0.288 311 N C -0.766 174.747 175.510 0.005 0.000 1.094 311 N CA -0.940 52.088 53.050 -0.036 0.000 0.817 311 N CB 1.784 40.242 38.487 -0.048 0.000 1.604 311 N HN 0.870 nan 8.380 nan 0.000 0.473 312 H N -0.597 118.458 119.070 -0.025 0.000 2.759 312 H HA 0.426 4.982 4.556 -0.000 0.000 0.354 312 H C -1.138 174.263 175.328 0.122 0.000 1.074 312 H CA -0.848 55.194 56.048 -0.011 0.000 1.226 312 H CB 1.350 31.041 29.762 -0.118 0.000 1.648 312 H HN 0.315 nan 8.280 nan 0.000 0.529 313 K N 3.928 124.527 120.400 0.332 0.000 2.451 313 K HA 0.125 4.445 4.320 -0.000 0.000 0.280 313 K C -2.335 174.433 176.600 0.281 0.000 1.020 313 K CA -1.111 55.309 56.287 0.222 0.000 1.008 313 K CB 0.359 32.979 32.500 0.200 0.000 0.917 313 K HN 0.437 nan 8.250 nan 0.000 0.478 314 P HA 0.014 nan 4.420 nan 0.000 0.272 314 P C -0.763 176.601 177.300 0.107 0.000 1.223 314 P CA 0.168 63.349 63.100 0.134 0.000 0.784 314 P CB 0.642 32.371 31.700 0.049 0.000 0.923 315 E N -2.203 118.057 120.200 0.100 0.000 3.916 315 E HA -0.165 4.185 4.350 -0.000 0.000 0.331 315 E C -0.501 176.100 176.600 0.002 0.000 0.729 315 E CA 1.112 57.538 56.400 0.043 0.000 1.222 315 E CB -1.907 27.804 29.700 0.019 0.000 1.633 315 E HN 0.463 nan 8.360 nan 0.000 0.437 316 T N 1.219 115.769 114.554 -0.006 0.000 2.744 316 T HA 0.278 4.628 4.350 -0.000 0.000 0.291 316 T C -0.494 174.083 174.700 -0.206 0.000 0.957 316 T CA -0.493 61.494 62.100 -0.187 0.000 1.002 316 T CB 1.141 69.769 68.868 -0.400 0.000 0.919 316 T HN 0.084 nan 8.240 nan 0.000 0.468 317 D N 1.849 122.145 120.400 -0.173 0.000 2.380 317 D HA 0.165 4.804 4.640 -0.000 0.000 0.230 317 D C 0.155 176.372 176.300 -0.138 0.000 1.154 317 D CA -0.396 53.553 54.000 -0.085 0.000 0.859 317 D CB 0.310 41.084 40.800 -0.045 0.000 1.045 317 D HN 0.513 nan 8.370 nan 0.000 0.495 318 Y N 2.532 122.807 120.300 -0.041 0.000 2.632 318 Y HA 0.110 4.660 4.550 0.000 0.000 0.301 318 Y C 0.609 176.492 175.900 -0.029 0.000 1.172 318 Y CA 0.227 58.307 58.100 -0.033 0.000 1.328 318 Y CB 0.009 38.441 38.460 -0.047 0.000 1.016 318 Y HN 0.300 nan 8.280 nan 0.000 0.529 319 L N 0.000 121.268 121.223 0.074 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.865 54.840 0.042 0.000 0.813 319 L CB 0.000 42.078 42.059 0.031 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502