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 2oy7_1_A DATA FIRST_RESID 28 DATA SEQUENCE NSVSVDLPGS MKVLVSKSSN ADGKYDLIAT VDALELSGTS DKNNGSGVLE DATA SEQUENCE GVKADASKVK LTISDDLGQT TLEVFKSDGS TLVSKKVTSK DKSSTYEKFN DATA SEQUENCE EKGELSEKYI TRADKSSTYE KFNEKGELSE KYITRADKSS TYEKFNEKGE DATA SEQUENCE LSEKYITRAD KSSTYEKFNE KGEVSEKYIT RADGTRLEYT GIKSDGSGKA DATA SEQUENCE KEVLKGYVLE GTLTAEKTTL VVKEGTVTLS KNISKSGEVS VELNDTDSSA DATA SEQUENCE ATKKTAAWNS GTSTLTITVN SKKTKDLVFT SSNTITVQQY DSNGTSLEGS DATA SEQUENCE AVEITKLDEI KNALK 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 28 N HA 0.000 nan 4.740 nan 0.000 0.220 28 N C 0.000 175.527 175.510 0.029 0.000 1.280 28 N CA 0.000 53.062 53.050 0.020 0.000 0.885 28 N CB 0.000 38.497 38.487 0.017 0.000 1.341 29 S N 0.094 115.810 115.700 0.026 0.000 2.704 29 S HA 0.807 5.173 4.470 -0.173 0.000 0.305 29 S C -0.574 174.040 174.600 0.024 0.000 1.107 29 S CA -0.566 57.652 58.200 0.029 0.000 0.993 29 S CB 2.785 66.000 63.200 0.025 0.000 1.110 29 S HN -0.067 nan 8.310 nan 0.000 0.534 30 V N 1.393 121.321 119.914 0.022 0.000 2.638 30 V HA 0.480 4.496 4.120 -0.173 0.000 0.306 30 V C -0.099 176.000 176.094 0.008 0.000 1.052 30 V CA -0.660 61.648 62.300 0.013 0.000 0.885 30 V CB 1.996 33.824 31.823 0.009 0.000 0.999 30 V HN 0.848 nan 8.190 nan 0.000 0.424 31 S N 3.523 119.226 115.700 0.005 0.000 2.523 31 S HA 0.588 4.954 4.470 -0.173 0.000 0.275 31 S C -0.556 174.043 174.600 -0.002 0.000 1.281 31 S CA -0.327 57.875 58.200 0.003 0.000 1.050 31 S CB 0.780 63.982 63.200 0.003 0.000 0.937 31 S HN 0.512 nan 8.310 nan 0.000 0.492 32 V N 5.551 125.463 119.914 -0.003 0.000 2.444 32 V HA 0.345 4.362 4.120 -0.173 0.000 0.294 32 V C -0.521 175.570 176.094 -0.005 0.000 1.022 32 V CA -1.062 61.234 62.300 -0.007 0.000 0.850 32 V CB 1.881 33.697 31.823 -0.012 0.000 0.992 32 V HN 0.802 nan 8.190 nan 0.000 0.426 33 D N 4.754 125.151 120.400 -0.005 0.000 2.350 33 D HA 0.517 5.053 4.640 -0.173 0.000 0.249 33 D C -0.233 176.065 176.300 -0.004 0.000 1.119 33 D CA 0.300 54.297 54.000 -0.004 0.000 0.886 33 D CB 1.628 42.425 40.800 -0.005 0.000 1.195 33 D HN 0.300 nan 8.370 nan 0.000 0.437 34 L N 2.451 123.672 121.223 -0.003 0.000 2.279 34 L HA 0.451 4.687 4.340 -0.173 0.000 0.262 34 L C -2.259 174.610 176.870 -0.002 0.000 1.019 34 L CA -2.228 52.611 54.840 -0.002 0.000 0.823 34 L CB 1.701 43.760 42.059 0.001 0.000 1.358 34 L HN 0.057 nan 8.230 nan 0.000 0.432 35 P HA 0.041 nan 4.420 nan 0.000 0.269 35 P C 0.461 177.759 177.300 -0.003 0.000 1.211 35 P CA 0.595 63.695 63.100 0.000 0.000 0.781 35 P CB 0.396 32.099 31.700 0.005 0.000 0.877 36 G N 1.146 109.942 108.800 -0.006 0.000 2.225 36 G HA2 -0.317 3.539 3.960 -0.173 0.000 0.267 36 G HA3 -0.317 3.539 3.960 -0.173 0.000 0.267 36 G C 0.584 175.475 174.900 -0.015 0.000 1.024 36 G CA 0.477 45.568 45.100 -0.013 0.000 0.784 36 G HN 0.556 nan 8.290 nan 0.000 0.507 37 S N -2.186 113.507 115.700 -0.011 0.000 3.380 37 S HA -0.247 4.119 4.470 -0.173 0.000 0.300 37 S C 1.003 175.598 174.600 -0.009 0.000 1.255 37 S CA 1.821 60.014 58.200 -0.011 0.000 0.963 37 S CB -1.132 62.060 63.200 -0.014 0.000 1.106 37 S HN 0.875 nan 8.310 nan 0.000 0.629 38 M N 0.601 120.196 119.600 -0.007 0.000 2.247 38 M HA 0.313 4.689 4.480 -0.173 0.000 0.326 38 M C 0.334 176.632 176.300 -0.002 0.000 1.134 38 M CA 0.639 55.936 55.300 -0.005 0.000 1.136 38 M CB 0.741 33.340 32.600 -0.002 0.000 1.454 38 M HN 0.042 nan 8.290 nan 0.000 0.467 39 K N 0.855 121.255 120.400 -0.001 0.000 2.422 39 K HA 0.669 4.885 4.320 -0.173 0.000 0.251 39 K C -1.714 174.888 176.600 0.004 0.000 0.933 39 K CA -0.776 55.511 56.287 0.001 0.000 0.798 39 K CB 2.937 35.437 32.500 0.000 0.000 1.238 39 K HN 0.421 nan 8.250 nan 0.000 0.428 40 V N 3.990 123.906 119.914 0.004 0.000 2.604 40 V HA 0.443 4.460 4.120 -0.173 0.000 0.305 40 V C -1.500 174.599 176.094 0.008 0.000 1.043 40 V CA -0.983 61.321 62.300 0.007 0.000 0.888 40 V CB 1.474 33.302 31.823 0.008 0.000 0.995 40 V HN 0.498 nan 8.190 nan 0.000 0.429 41 L N 7.131 128.362 121.223 0.013 0.000 2.289 41 L HA 0.636 4.873 4.340 -0.173 0.000 0.285 41 L C -0.066 176.820 176.870 0.026 0.000 1.049 41 L CA -0.243 54.607 54.840 0.017 0.000 0.804 41 L CB 1.136 43.206 42.059 0.018 0.000 1.195 41 L HN 0.452 nan 8.230 nan 0.000 0.428 42 V N 0.920 120.851 119.914 0.028 0.000 2.680 42 V HA 0.555 4.572 4.120 -0.173 0.000 0.309 42 V C 0.393 176.534 176.094 0.078 0.000 1.052 42 V CA -0.961 61.368 62.300 0.048 0.000 0.908 42 V CB 1.918 33.749 31.823 0.014 0.000 1.001 42 V HN 0.894 nan 8.190 nan 0.000 0.431 43 S N 3.172 118.951 115.700 0.133 0.000 2.572 43 S HA 0.246 4.613 4.470 -0.173 0.000 0.279 43 S C 0.789 175.518 174.600 0.216 0.000 1.341 43 S CA -0.500 57.788 58.200 0.146 0.000 1.043 43 S CB 0.866 64.139 63.200 0.122 0.000 0.887 43 S HN 0.663 nan 8.310 nan 0.000 0.516 44 K N 1.125 121.610 120.400 0.142 0.000 2.103 44 K HA 0.021 4.237 4.320 -0.173 0.000 0.204 44 K C 0.803 177.535 176.600 0.220 0.000 1.052 44 K CA 1.040 57.410 56.287 0.139 0.000 0.945 44 K CB -0.511 32.034 32.500 0.075 0.000 0.722 44 K HN 0.888 nan 8.250 nan 0.000 0.443 45 S N -0.234 115.555 115.700 0.149 0.000 2.540 45 S HA 0.338 4.704 4.470 -0.173 0.000 0.275 45 S C -0.332 174.090 174.600 -0.297 0.000 1.123 45 S CA -1.043 57.174 58.200 0.029 0.000 0.907 45 S CB 1.937 65.138 63.200 0.002 0.000 1.081 45 S HN 0.144 nan 8.310 nan 0.000 0.476 46 S N 2.344 117.615 115.700 -0.716 0.000 2.563 46 S HA 0.200 4.566 4.470 -0.173 0.000 0.284 46 S C 0.653 175.041 174.600 -0.355 0.000 1.331 46 S CA -0.294 57.397 58.200 -0.849 0.000 1.047 46 S CB -0.430 62.276 63.200 -0.823 0.000 0.859 46 S HN 0.933 nan 8.310 nan 0.000 0.514 47 N N 2.261 120.801 118.700 -0.266 0.000 2.271 47 N HA 0.303 4.939 4.740 -0.173 0.000 0.276 47 N C 1.495 176.942 175.510 -0.105 0.000 1.292 47 N CA 0.051 53.018 53.050 -0.138 0.000 0.934 47 N CB -0.922 37.509 38.487 -0.093 0.000 1.037 47 N HN 0.684 nan 8.380 nan 0.000 0.483 48 A N -1.277 121.502 122.820 -0.069 0.000 1.940 48 A HA -0.130 4.086 4.320 -0.173 0.000 0.219 48 A C 0.737 178.291 177.584 -0.051 0.000 1.176 48 A CA 1.496 53.502 52.037 -0.051 0.000 0.631 48 A CB -0.821 18.157 19.000 -0.035 0.000 0.814 48 A HN 0.718 nan 8.150 nan 0.000 0.446 49 D N -2.003 118.364 120.400 -0.055 0.000 2.511 49 D HA 0.378 4.914 4.640 -0.173 0.000 0.283 49 D C 1.034 177.289 176.300 -0.075 0.000 1.198 49 D CA 0.320 54.290 54.000 -0.049 0.000 1.097 49 D CB 0.000 40.781 40.800 -0.033 0.000 1.160 49 D HN 0.116 nan 8.370 nan 0.000 0.589 50 G N -0.030 108.736 108.800 -0.056 0.000 3.379 50 G HA2 0.021 3.878 3.960 -0.173 0.000 0.253 50 G HA3 0.021 3.878 3.960 -0.173 0.000 0.253 50 G C 0.366 175.215 174.900 -0.085 0.000 1.262 50 G CA -0.000 45.059 45.100 -0.067 0.000 0.959 50 G HN -0.011 nan 8.290 nan 0.000 0.524 51 K N 0.462 120.789 120.400 -0.123 0.000 2.207 51 K HA 0.400 4.617 4.320 -0.173 0.000 0.255 51 K C -1.314 175.181 176.600 -0.175 0.000 0.941 51 K CA -0.737 55.516 56.287 -0.056 0.000 0.825 51 K CB 1.910 34.406 32.500 -0.007 0.000 1.119 51 K HN 0.122 nan 8.250 nan 0.000 0.430 52 Y N 0.650 120.953 120.300 0.003 0.000 2.334 52 Y HA 0.153 4.599 4.550 -0.173 0.000 0.328 52 Y C 0.715 176.618 175.900 0.004 0.000 1.130 52 Y CA -0.369 57.734 58.100 0.004 0.000 1.163 52 Y CB 0.995 39.457 38.460 0.004 0.000 1.207 52 Y HN 0.423 nan 8.280 nan 0.000 0.471 53 D N 3.041 123.522 120.400 0.135 0.000 2.304 53 D HA 0.420 4.956 4.640 -0.173 0.000 0.247 53 D C -0.739 175.613 176.300 0.086 0.000 1.089 53 D CA 0.001 54.050 54.000 0.082 0.000 0.910 53 D CB 1.482 42.310 40.800 0.047 0.000 1.199 53 D HN 0.383 nan 8.370 nan 0.000 0.426 54 L N 2.277 123.536 121.223 0.059 0.000 2.436 54 L HA 0.530 4.766 4.340 -0.173 0.000 0.268 54 L C -0.548 176.343 176.870 0.034 0.000 0.974 54 L CA -0.618 54.250 54.840 0.047 0.000 0.826 54 L CB 1.878 43.964 42.059 0.044 0.000 1.291 54 L HN 0.172 nan 8.230 nan 0.000 0.406 55 I N 2.385 122.972 120.570 0.029 0.000 2.619 55 I HA 0.818 4.885 4.170 -0.173 0.000 0.292 55 I C -0.516 175.612 176.117 0.019 0.000 1.100 55 I CA -0.485 60.828 61.300 0.023 0.000 1.043 55 I CB 2.257 40.269 38.000 0.021 0.000 1.239 55 I HN 0.659 nan 8.210 nan 0.000 0.420 56 A N 3.253 126.083 122.820 0.018 0.000 2.572 56 A HA 0.853 5.070 4.320 -0.173 0.000 0.295 56 A C -0.910 176.682 177.584 0.013 0.000 1.072 56 A CA -0.547 51.499 52.037 0.014 0.000 0.691 56 A CB 1.974 20.983 19.000 0.015 0.000 1.291 56 A HN 0.540 nan 8.150 nan 0.000 0.404 57 T N 1.318 115.878 114.554 0.010 0.000 2.779 57 T HA 0.579 4.825 4.350 -0.173 0.000 0.280 57 T C -0.837 173.866 174.700 0.006 0.000 0.987 57 T CA -0.244 61.861 62.100 0.008 0.000 0.966 57 T CB 0.982 69.854 68.868 0.006 0.000 0.933 57 T HN 0.630 nan 8.240 nan 0.000 0.442 58 V N 3.715 123.633 119.914 0.007 0.000 2.483 58 V HA 0.317 4.333 4.120 -0.173 0.000 0.297 58 V C -0.289 175.806 176.094 0.001 0.000 1.027 58 V CA -0.974 61.328 62.300 0.003 0.000 0.855 58 V CB 1.607 33.435 31.823 0.008 0.000 0.995 58 V HN 0.975 nan 8.190 nan 0.000 0.424 59 D N 4.482 124.878 120.400 -0.008 0.000 2.689 59 D HA -0.262 4.275 4.640 -0.173 0.000 0.237 59 D C 1.104 177.402 176.300 -0.003 0.000 1.148 59 D CA 1.239 55.233 54.000 -0.010 0.000 0.656 59 D CB -0.706 40.087 40.800 -0.011 0.000 1.050 59 D HN 1.541 nan 8.370 nan 0.000 0.426 60 A N -1.841 120.978 122.820 -0.002 0.000 2.847 60 A HA -0.216 4.000 4.320 -0.173 0.000 0.263 60 A C 0.230 177.818 177.584 0.006 0.000 1.391 60 A CA 1.304 53.341 52.037 0.001 0.000 0.866 60 A CB -1.510 17.490 19.000 -0.001 0.000 1.057 60 A HN 0.559 nan 8.150 nan 0.000 0.673 61 L N -0.226 121.003 121.223 0.009 0.000 2.356 61 L HA 0.673 4.910 4.340 -0.173 0.000 0.277 61 L C 0.021 176.900 176.870 0.015 0.000 0.996 61 L CA -0.276 54.572 54.840 0.014 0.000 0.822 61 L CB 1.626 43.696 42.059 0.019 0.000 1.256 61 L HN 0.345 nan 8.230 nan 0.000 0.413 62 E N 5.011 125.220 120.200 0.015 0.000 2.223 62 E HA 0.435 4.681 4.350 -0.173 0.000 0.282 62 E C -1.432 175.180 176.600 0.020 0.000 1.046 62 E CA -0.369 56.040 56.400 0.016 0.000 0.857 62 E CB 0.647 30.355 29.700 0.014 0.000 1.055 62 E HN 0.638 nan 8.360 nan 0.000 0.409 63 L N 3.290 124.526 121.223 0.022 0.000 2.330 63 L HA 0.549 4.785 4.340 -0.173 0.000 0.271 63 L C -0.141 176.743 176.870 0.025 0.000 1.013 63 L CA -0.850 54.005 54.840 0.026 0.000 0.816 63 L CB 1.861 43.938 42.059 0.030 0.000 1.287 63 L HN 0.583 nan 8.230 nan 0.000 0.435 64 S N 0.060 115.775 115.700 0.026 0.000 2.588 64 S HA 0.988 5.354 4.470 -0.173 0.000 0.275 64 S C -0.548 174.068 174.600 0.028 0.000 1.130 64 S CA -0.314 57.901 58.200 0.026 0.000 0.855 64 S CB 2.482 65.695 63.200 0.022 0.000 1.116 64 S HN 0.989 nan 8.310 nan 0.000 0.472 65 G N 0.285 109.103 108.800 0.030 0.000 2.561 65 G HA2 0.739 4.595 3.960 -0.173 0.000 0.310 65 G HA3 0.739 4.595 3.960 -0.173 0.000 0.310 65 G C -0.958 173.965 174.900 0.038 0.000 1.292 65 G CA -0.042 45.077 45.100 0.031 0.000 0.811 65 G HN 1.519 nan 8.290 nan 0.000 0.482 66 T N -2.744 111.834 114.554 0.041 0.000 2.883 66 T HA 0.808 5.055 4.350 -0.173 0.000 0.296 66 T C -0.694 174.046 174.700 0.067 0.000 1.117 66 T CA -0.485 61.649 62.100 0.056 0.000 1.006 66 T CB 1.834 70.725 68.868 0.040 0.000 1.191 66 T HN 1.520 nan 8.240 nan 0.000 0.508 67 S N -0.701 115.062 115.700 0.105 0.000 2.537 67 S HA 0.383 4.749 4.470 -0.173 0.000 0.270 67 S C -0.084 174.619 174.600 0.172 0.000 1.142 67 S CA -0.604 57.660 58.200 0.107 0.000 0.870 67 S CB 1.746 64.994 63.200 0.081 0.000 1.112 67 S HN 0.724 nan 8.310 nan 0.000 0.466 68 D N 2.061 122.535 120.400 0.124 0.000 2.178 68 D HA 0.017 4.553 4.640 -0.173 0.000 0.201 68 D C 0.307 176.725 176.300 0.197 0.000 0.980 68 D CA 1.351 55.440 54.000 0.149 0.000 0.842 68 D CB 0.182 41.031 40.800 0.081 0.000 0.948 68 D HN 0.486 nan 8.370 nan 0.000 0.472 69 K N -0.073 120.370 120.400 0.072 0.000 2.090 69 K HA 0.265 4.482 4.320 -0.173 0.000 0.249 69 K C 0.810 177.160 176.600 -0.416 0.000 0.995 69 K CA -0.377 55.849 56.287 -0.102 0.000 0.914 69 K CB 0.854 33.309 32.500 -0.075 0.000 1.057 69 K HN 0.011 nan 8.250 nan 0.000 0.462 70 N N -0.282 118.055 118.700 -0.605 0.000 2.187 70 N HA -0.059 4.578 4.740 -0.173 0.000 0.212 70 N C 0.238 175.517 175.510 -0.385 0.000 1.152 70 N CA -0.213 52.293 53.050 -0.906 0.000 0.872 70 N CB 0.193 38.087 38.487 -0.988 0.000 1.025 70 N HN 0.473 nan 8.380 nan 0.000 0.514 71 N N 0.253 118.815 118.700 -0.230 0.000 2.236 71 N HA 0.150 4.786 4.740 -0.173 0.000 0.196 71 N C 1.109 176.571 175.510 -0.080 0.000 1.114 71 N CA 0.751 53.725 53.050 -0.127 0.000 0.859 71 N CB 0.629 39.060 38.487 -0.094 0.000 0.982 71 N HN 0.341 nan 8.380 nan 0.000 0.493 72 G N 0.027 108.781 108.800 -0.076 0.000 2.218 72 G HA2 -0.247 3.609 3.960 -0.173 0.000 0.216 72 G HA3 -0.247 3.609 3.960 -0.173 0.000 0.216 72 G C -0.013 174.875 174.900 -0.020 0.000 0.994 72 G CA 0.193 45.272 45.100 -0.035 0.000 0.637 72 G HN 0.784 nan 8.290 nan 0.000 0.505 73 S N 0.010 115.694 115.700 -0.028 0.000 2.632 73 S HA 0.909 5.276 4.470 -0.173 0.000 0.271 73 S C 0.670 175.271 174.600 0.001 0.000 1.260 73 S CA 0.803 58.996 58.200 -0.012 0.000 1.010 73 S CB 2.324 65.515 63.200 -0.015 0.000 0.965 73 S HN 2.376 nan 8.310 nan 0.000 0.534 74 G N -0.100 108.707 108.800 0.012 0.000 2.293 74 G HA2 0.251 4.107 3.960 -0.173 0.000 0.282 74 G HA3 0.251 4.107 3.960 -0.173 0.000 0.282 74 G C -1.546 173.370 174.900 0.027 0.000 1.299 74 G CA -0.348 44.765 45.100 0.022 0.000 1.018 74 G HN 1.402 nan 8.290 nan 0.000 0.478 75 V N 0.384 120.317 119.914 0.032 0.000 2.495 75 V HA 0.782 4.798 4.120 -0.173 0.000 0.298 75 V C -0.348 175.769 176.094 0.037 0.000 1.031 75 V CA -0.568 61.754 62.300 0.037 0.000 0.871 75 V CB 1.233 33.078 31.823 0.037 0.000 0.988 75 V HN 0.728 nan 8.190 nan 0.000 0.432 76 L N 4.338 125.585 121.223 0.040 0.000 2.370 76 L HA 0.715 4.951 4.340 -0.173 0.000 0.266 76 L C -0.191 176.707 176.870 0.046 0.000 1.002 76 L CA -0.252 54.611 54.840 0.039 0.000 0.818 76 L CB 2.083 44.163 42.059 0.034 0.000 1.325 76 L HN 0.644 nan 8.230 nan 0.000 0.418 77 E N -0.006 120.219 120.200 0.042 0.000 2.367 77 E HA 0.829 5.075 4.350 -0.173 0.000 0.273 77 E C -0.830 175.795 176.600 0.042 0.000 0.903 77 E CA -0.959 55.471 56.400 0.050 0.000 0.764 77 E CB 2.725 32.452 29.700 0.045 0.000 1.252 77 E HN 0.733 nan 8.360 nan 0.000 0.446 78 G N -0.112 108.718 108.800 0.050 0.000 2.687 78 G HA2 0.582 4.438 3.960 -0.173 0.000 0.291 78 G HA3 0.582 4.438 3.960 -0.173 0.000 0.291 78 G C -1.555 173.373 174.900 0.047 0.000 1.420 78 G CA -0.501 44.623 45.100 0.041 0.000 0.796 78 G HN 0.271 nan 8.290 nan 0.000 0.485 79 V N 0.773 120.710 119.914 0.038 0.000 2.577 79 V HA 0.413 4.429 4.120 -0.173 0.000 0.303 79 V C 0.014 176.129 176.094 0.035 0.000 1.042 79 V CA -1.039 61.285 62.300 0.040 0.000 0.872 79 V CB 1.622 33.463 31.823 0.031 0.000 0.998 79 V HN 0.746 nan 8.190 nan 0.000 0.423 80 K N 2.209 122.632 120.400 0.039 0.000 2.149 80 K HA 0.468 4.684 4.320 -0.173 0.000 0.245 80 K C 1.432 178.049 176.600 0.027 0.000 1.024 80 K CA 0.179 56.486 56.287 0.033 0.000 0.899 80 K CB 0.659 33.180 32.500 0.036 0.000 1.038 80 K HN 0.764 nan 8.250 nan 0.000 0.496 81 A N 1.442 124.276 122.820 0.023 0.000 2.070 81 A HA -0.159 4.058 4.320 -0.173 0.000 0.220 81 A C 1.194 178.791 177.584 0.021 0.000 1.159 81 A CA 1.998 54.047 52.037 0.020 0.000 0.656 81 A CB -0.500 18.511 19.000 0.017 0.000 0.800 81 A HN 0.829 nan 8.150 nan 0.000 0.453 82 D N -2.408 118.007 120.400 0.025 0.000 2.358 82 D HA 0.421 4.958 4.640 -0.173 0.000 0.224 82 D C 0.748 177.066 176.300 0.030 0.000 1.123 82 D CA 0.617 54.633 54.000 0.026 0.000 0.833 82 D CB -0.169 40.648 40.800 0.029 0.000 0.946 82 D HN 0.915 nan 8.370 nan 0.000 0.505 83 A N -0.814 122.024 122.820 0.030 0.000 3.383 83 A HA -0.211 4.006 4.320 -0.173 0.000 0.264 83 A C 0.963 178.573 177.584 0.044 0.000 1.154 83 A CA 0.812 52.868 52.037 0.032 0.000 1.179 83 A CB -2.436 16.579 19.000 0.026 0.000 1.133 83 A HN 0.335 nan 8.150 nan 0.000 0.933 84 S N 0.818 116.549 115.700 0.052 0.000 2.558 84 S HA 0.355 4.721 4.470 -0.173 0.000 0.288 84 S C 0.307 174.959 174.600 0.087 0.000 1.318 84 S CA 0.230 58.473 58.200 0.073 0.000 1.056 84 S CB 0.643 63.883 63.200 0.067 0.000 0.853 84 S HN 0.497 nan 8.310 nan 0.000 0.505 85 K N 1.808 122.289 120.400 0.135 0.000 2.185 85 K HA 0.502 4.719 4.320 -0.173 0.000 0.269 85 K C -1.108 175.623 176.600 0.219 0.000 0.987 85 K CA -0.565 55.818 56.287 0.159 0.000 0.865 85 K CB 1.432 34.022 32.500 0.149 0.000 1.090 85 K HN 0.289 nan 8.250 nan 0.000 0.450 86 V N 3.481 123.487 119.914 0.154 0.000 2.459 86 V HA 0.347 4.364 4.120 -0.173 0.000 0.295 86 V C -0.360 175.820 176.094 0.143 0.000 1.029 86 V CA -0.777 61.598 62.300 0.124 0.000 0.874 86 V CB 1.543 33.408 31.823 0.071 0.000 0.985 86 V HN 0.660 nan 8.190 nan 0.000 0.438 87 K N 4.380 124.874 120.400 0.157 0.000 2.507 87 K HA 0.593 4.809 4.320 -0.173 0.000 0.252 87 K C -1.838 174.820 176.600 0.097 0.000 0.943 87 K CA -0.753 55.628 56.287 0.157 0.000 0.808 87 K CB 1.915 34.586 32.500 0.284 0.000 1.142 87 K HN 0.545 nan 8.250 nan 0.000 0.426 88 L N 3.601 124.867 121.223 0.072 0.000 2.287 88 L HA 0.459 4.695 4.340 -0.173 0.000 0.287 88 L C -1.107 175.794 176.870 0.051 0.000 1.022 88 L CA 0.300 55.171 54.840 0.052 0.000 0.814 88 L CB 1.722 43.804 42.059 0.040 0.000 1.217 88 L HN 0.553 nan 8.230 nan 0.000 0.420 89 T N 6.704 121.287 114.554 0.049 0.000 2.770 89 T HA 0.576 4.822 4.350 -0.173 0.000 0.283 89 T C -0.077 174.642 174.700 0.032 0.000 0.988 89 T CA -0.072 62.054 62.100 0.042 0.000 0.957 89 T CB 0.563 69.460 68.868 0.048 0.000 0.930 89 T HN 0.424 nan 8.240 nan 0.000 0.443 90 I N 3.259 123.844 120.570 0.025 0.000 2.336 90 I HA 0.285 4.351 4.170 -0.173 0.000 0.292 90 I C 1.004 177.129 176.117 0.014 0.000 0.991 90 I CA -0.689 60.622 61.300 0.018 0.000 1.227 90 I CB 1.449 39.457 38.000 0.012 0.000 1.366 90 I HN 0.651 nan 8.210 nan 0.000 0.466 91 S N 3.083 118.791 115.700 0.013 0.000 2.579 91 S HA 0.056 4.422 4.470 -0.173 0.000 0.275 91 S C 0.740 175.343 174.600 0.004 0.000 1.345 91 S CA -0.589 57.618 58.200 0.011 0.000 1.031 91 S CB 0.921 64.128 63.200 0.012 0.000 0.892 91 S HN 0.584 nan 8.310 nan 0.000 0.529 92 D N 1.506 121.908 120.400 0.003 0.000 2.172 92 D HA -0.145 4.391 4.640 -0.173 0.000 0.196 92 D C 1.260 177.554 176.300 -0.009 0.000 0.999 92 D CA 1.956 55.954 54.000 -0.004 0.000 0.856 92 D CB -0.396 40.403 40.800 -0.002 0.000 0.934 92 D HN 0.915 nan 8.370 nan 0.000 0.453 93 D N -0.415 119.982 120.400 -0.005 0.000 2.339 93 D HA -0.016 4.520 4.640 -0.173 0.000 0.217 93 D C 1.173 177.469 176.300 -0.006 0.000 1.050 93 D CA -0.092 53.904 54.000 -0.007 0.000 0.856 93 D CB -0.339 40.459 40.800 -0.003 0.000 0.922 93 D HN 0.247 nan 8.370 nan 0.000 0.518 94 L N -1.460 119.760 121.223 -0.005 0.000 4.759 94 L HA -0.189 4.047 4.340 -0.173 0.000 0.419 94 L C 1.584 178.454 176.870 0.000 0.000 1.093 94 L CA 0.580 55.417 54.840 -0.004 0.000 1.037 94 L CB -1.836 40.217 42.059 -0.009 0.000 2.095 94 L HN 0.339 nan 8.230 nan 0.000 0.739 95 G N -0.672 108.129 108.800 0.003 0.000 2.880 95 G HA2 0.112 3.968 3.960 -0.173 0.000 0.209 95 G HA3 0.112 3.968 3.960 -0.173 0.000 0.209 95 G C 0.424 175.329 174.900 0.009 0.000 1.157 95 G CA 0.733 45.836 45.100 0.005 0.000 0.779 95 G HN 0.398 nan 8.290 nan 0.000 0.539 96 Q N 0.114 119.920 119.800 0.011 0.000 2.340 96 Q HA 0.472 4.708 4.340 -0.173 0.000 0.276 96 Q C -1.409 174.602 176.000 0.018 0.000 1.048 96 Q CA -0.640 55.173 55.803 0.016 0.000 0.832 96 Q CB 2.096 30.846 28.738 0.020 0.000 1.373 96 Q HN 0.150 nan 8.270 nan 0.000 0.409 97 T N -0.506 114.061 114.554 0.021 0.000 2.863 97 T HA 0.677 4.923 4.350 -0.173 0.000 0.285 97 T C -0.573 174.147 174.700 0.033 0.000 1.009 97 T CA -0.576 61.539 62.100 0.024 0.000 0.989 97 T CB 1.820 70.699 68.868 0.020 0.000 1.004 97 T HN 0.384 nan 8.240 nan 0.000 0.455 98 T N 3.327 117.903 114.554 0.037 0.000 2.809 98 T HA 0.554 4.800 4.350 -0.173 0.000 0.284 98 T C -1.096 173.629 174.700 0.042 0.000 0.992 98 T CA -0.590 61.537 62.100 0.044 0.000 0.957 98 T CB 1.024 69.919 68.868 0.046 0.000 0.942 98 T HN 0.630 nan 8.240 nan 0.000 0.439 99 L N 4.011 125.260 121.223 0.043 0.000 2.318 99 L HA 0.530 4.766 4.340 -0.173 0.000 0.277 99 L C -0.430 176.442 176.870 0.004 0.000 1.008 99 L CA -0.228 54.631 54.840 0.033 0.000 0.846 99 L CB 0.895 42.977 42.059 0.038 0.000 1.220 99 L HN 0.571 nan 8.230 nan 0.000 0.423 100 E N 3.386 123.552 120.200 -0.055 0.000 2.191 100 E HA 0.607 4.853 4.350 -0.173 0.000 0.274 100 E C -1.245 175.175 176.600 -0.299 0.000 0.948 100 E CA -0.831 55.414 56.400 -0.258 0.000 0.802 100 E CB 2.504 31.926 29.700 -0.464 0.000 1.137 100 E HN 0.350 nan 8.360 nan 0.000 0.397 101 V N 3.969 123.666 119.914 -0.362 0.000 2.448 101 V HA 0.436 4.453 4.120 -0.173 0.000 0.295 101 V C -0.848 175.013 176.094 -0.390 0.000 1.025 101 V CA -0.648 61.518 62.300 -0.223 0.000 0.859 101 V CB 0.485 32.278 31.823 -0.049 0.000 0.988 101 V HN 0.524 nan 8.190 nan 0.000 0.431 102 F N 1.889 121.833 119.950 -0.009 0.000 2.575 102 F HA 0.575 4.999 4.527 -0.173 0.000 0.330 102 F C 0.731 176.524 175.800 -0.012 0.000 1.056 102 F CA -1.062 56.919 58.000 -0.033 0.000 0.964 102 F CB 1.302 40.276 39.000 -0.043 0.000 1.258 102 F HN 0.270 nan 8.300 nan 0.000 0.484 103 K N 0.008 120.526 120.400 0.197 0.000 2.188 103 K HA 0.052 4.268 4.320 -0.173 0.000 0.246 103 K C 1.218 177.878 176.600 0.100 0.000 1.026 103 K CA 0.593 56.948 56.287 0.114 0.000 0.871 103 K CB 0.386 32.935 32.500 0.080 0.000 1.042 103 K HN 0.798 nan 8.250 nan 0.000 0.509 104 S N 0.393 116.128 115.700 0.059 0.000 2.465 104 S HA -0.162 4.205 4.470 -0.173 0.000 0.241 104 S C 1.222 175.828 174.600 0.011 0.000 1.000 104 S CA 1.656 59.878 58.200 0.037 0.000 0.964 104 S CB -0.435 62.781 63.200 0.026 0.000 0.763 104 S HN 0.732 nan 8.310 nan 0.000 0.512 105 D N 1.108 121.511 120.400 0.006 0.000 2.350 105 D HA 0.117 4.653 4.640 -0.173 0.000 0.216 105 D C 1.562 177.809 176.300 -0.089 0.000 0.968 105 D CA 0.795 54.778 54.000 -0.029 0.000 0.894 105 D CB -1.203 39.584 40.800 -0.021 0.000 0.909 105 D HN 0.634 nan 8.370 nan 0.000 0.520 106 G N -0.314 108.424 108.800 -0.104 0.000 2.168 106 G HA2 -0.343 3.514 3.960 -0.173 0.000 0.263 106 G HA3 -0.343 3.514 3.960 -0.173 0.000 0.263 106 G C 0.967 175.448 174.900 -0.698 0.000 0.977 106 G CA 1.188 46.091 45.100 -0.328 0.000 0.659 106 G HN 0.896 nan 8.290 nan 0.000 0.533 107 S N -2.592 112.913 115.700 -0.324 0.000 2.648 107 S HA 0.308 4.674 4.470 -0.173 0.000 0.270 107 S C 0.536 175.190 174.600 0.090 0.000 1.082 107 S CA 1.062 59.113 58.200 -0.249 0.000 1.116 107 S CB 0.625 63.721 63.200 -0.173 0.000 1.040 107 S HN 0.557 nan 8.310 nan 0.000 0.572 108 T N 3.824 118.451 114.554 0.123 0.000 2.749 108 T HA 0.495 4.741 4.350 -0.173 0.000 0.295 108 T C -0.164 174.604 174.700 0.114 0.000 0.936 108 T CA -0.258 61.896 62.100 0.090 0.000 1.060 108 T CB 0.611 69.509 68.868 0.049 0.000 0.904 108 T HN 0.274 nan 8.240 nan 0.000 0.500 109 L N 3.703 124.858 121.223 -0.113 0.000 2.426 109 L HA 0.172 4.408 4.340 -0.173 0.000 0.271 109 L C 1.227 177.949 176.870 -0.248 0.000 1.169 109 L CA -0.160 54.418 54.840 -0.437 0.000 0.836 109 L CB 0.775 42.116 42.059 -1.196 0.000 1.112 109 L HN 0.514 nan 8.230 nan 0.000 0.465 110 V N 0.389 120.208 119.914 -0.158 0.000 2.806 110 V HA 0.131 4.147 4.120 -0.173 0.000 0.239 110 V C 0.451 176.661 176.094 0.193 0.000 1.113 110 V CA 0.928 63.259 62.300 0.053 0.000 1.137 110 V CB 0.945 32.788 31.823 0.033 0.000 0.865 110 V HN 0.890 nan 8.190 nan 0.000 0.482 111 S N -0.352 115.403 115.700 0.091 0.000 2.588 111 S HA 0.667 5.034 4.470 -0.173 0.000 0.269 111 S C -1.152 173.505 174.600 0.095 0.000 1.157 111 S CA -0.761 57.535 58.200 0.159 0.000 0.824 111 S CB 2.807 66.065 63.200 0.096 0.000 1.126 111 S HN 0.238 nan 8.310 nan 0.000 0.464 112 K N 0.650 121.139 120.400 0.148 0.000 2.581 112 K HA 0.438 4.654 4.320 -0.173 0.000 0.249 112 K C -1.918 174.798 176.600 0.193 0.000 0.966 112 K CA -0.414 55.949 56.287 0.126 0.000 0.811 112 K CB 1.680 34.277 32.500 0.163 0.000 1.223 112 K HN 0.747 nan 8.250 nan 0.000 0.438 113 K N 3.996 124.522 120.400 0.210 0.000 2.413 113 K HA 0.372 4.589 4.320 -0.173 0.000 0.257 113 K C -1.423 175.253 176.600 0.127 0.000 0.946 113 K CA -0.717 55.714 56.287 0.241 0.000 0.823 113 K CB 1.704 34.331 32.500 0.212 0.000 1.109 113 K HN 0.303 nan 8.250 nan 0.000 0.427 114 V N 3.503 123.486 119.914 0.116 0.000 2.417 114 V HA 0.402 4.418 4.120 -0.173 0.000 0.291 114 V C -0.496 175.636 176.094 0.063 0.000 1.024 114 V CA -0.570 61.776 62.300 0.077 0.000 0.861 114 V CB 1.731 33.597 31.823 0.073 0.000 0.985 114 V HN 0.825 nan 8.190 nan 0.000 0.436 115 T N 3.220 117.800 114.554 0.043 0.000 2.848 115 T HA 0.516 4.763 4.350 -0.173 0.000 0.285 115 T C -0.219 174.495 174.700 0.023 0.000 0.995 115 T CA -0.461 61.656 62.100 0.029 0.000 0.970 115 T CB 1.747 70.624 68.868 0.016 0.000 0.976 115 T HN 0.597 nan 8.240 nan 0.000 0.441 116 S N 1.313 117.026 115.700 0.021 0.000 2.681 116 S HA 0.362 4.729 4.470 -0.173 0.000 0.299 116 S C 1.432 176.039 174.600 0.011 0.000 1.113 116 S CA -1.045 57.165 58.200 0.016 0.000 1.013 116 S CB 1.802 65.013 63.200 0.018 0.000 1.076 116 S HN 0.817 nan 8.310 nan 0.000 0.534 117 K N 1.317 121.722 120.400 0.008 0.000 2.211 117 K HA -0.184 4.032 4.320 -0.173 0.000 0.204 117 K C 0.982 177.585 176.600 0.004 0.000 1.047 117 K CA 1.886 58.176 56.287 0.005 0.000 0.935 117 K CB -0.228 32.274 32.500 0.004 0.000 0.728 117 K HN 0.717 nan 8.250 nan 0.000 0.452 118 D N 0.252 120.656 120.400 0.007 0.000 2.363 118 D HA -0.100 4.436 4.640 -0.173 0.000 0.226 118 D C -0.072 176.231 176.300 0.006 0.000 1.020 118 D CA 0.504 54.508 54.000 0.006 0.000 0.892 118 D CB 0.099 40.904 40.800 0.008 0.000 0.900 118 D HN 0.318 nan 8.370 nan 0.000 0.531 119 K N -1.154 119.249 120.400 0.006 0.000 3.533 119 K HA -0.147 4.069 4.320 -0.173 0.000 0.289 119 K C 0.158 176.763 176.600 0.009 0.000 1.317 119 K CA 0.861 57.151 56.287 0.004 0.000 0.967 119 K CB -2.071 30.430 32.500 0.000 0.000 1.323 119 K HN 0.400 nan 8.250 nan 0.000 0.477 120 S N 0.868 116.577 115.700 0.015 0.000 2.593 120 S HA 0.586 4.953 4.470 -0.173 0.000 0.269 120 S C 0.179 174.797 174.600 0.030 0.000 1.334 120 S CA 0.101 58.315 58.200 0.023 0.000 1.015 120 S CB 1.750 64.965 63.200 0.026 0.000 0.912 120 S HN 0.475 nan 8.310 nan 0.000 0.541 121 S N -0.172 115.555 115.700 0.045 0.000 2.588 121 S HA 0.769 5.136 4.470 -0.173 0.000 0.269 121 S C -0.843 173.813 174.600 0.094 0.000 1.157 121 S CA -0.586 57.650 58.200 0.060 0.000 0.824 121 S CB 1.229 64.456 63.200 0.045 0.000 1.126 121 S HN 1.420 nan 8.310 nan 0.000 0.464 122 T N -0.535 114.091 114.554 0.119 0.000 2.886 122 T HA 0.689 4.935 4.350 -0.173 0.000 0.292 122 T C -1.643 173.199 174.700 0.238 0.000 1.012 122 T CA -0.564 61.632 62.100 0.160 0.000 0.982 122 T CB 1.459 70.398 68.868 0.118 0.000 1.018 122 T HN 0.954 nan 8.240 nan 0.000 0.451 123 Y N 1.151 121.525 120.300 0.123 0.000 2.346 123 Y HA 0.578 5.024 4.550 -0.173 0.000 0.332 123 Y C -0.865 175.129 175.900 0.157 0.000 0.985 123 Y CA -1.270 56.896 58.100 0.109 0.000 1.112 123 Y CB 1.776 40.258 38.460 0.038 0.000 1.170 123 Y HN 0.881 nan 8.280 nan 0.000 0.447 124 E N 5.162 125.171 120.200 -0.317 0.000 2.199 124 E HA 0.481 4.727 4.350 -0.173 0.000 0.269 124 E C -1.258 174.929 176.600 -0.689 0.000 0.899 124 E CA -1.110 55.020 56.400 -0.450 0.000 0.772 124 E CB 2.176 31.661 29.700 -0.357 0.000 1.155 124 E HN 0.488 nan 8.360 nan 0.000 0.408 125 K N 2.016 122.020 120.400 -0.660 0.000 2.318 125 K HA 0.553 4.770 4.320 -0.173 0.000 0.249 125 K C -1.165 175.114 176.600 -0.535 0.000 0.942 125 K CA -0.648 55.391 56.287 -0.414 0.000 0.808 125 K CB 1.384 33.774 32.500 -0.183 0.000 1.189 125 K HN 0.267 nan 8.250 nan 0.000 0.428 126 F N 0.904 120.820 119.950 -0.056 0.000 2.593 126 F HA 0.297 4.720 4.527 -0.172 0.000 0.320 126 F C 0.663 176.463 175.800 -0.000 0.000 1.060 126 F CA -1.020 56.963 58.000 -0.029 0.000 0.940 126 F CB 1.201 40.176 39.000 -0.043 0.000 1.268 126 F HN 0.589 nan 8.300 nan 0.000 0.475 127 N N 0.038 118.846 118.700 0.180 0.000 2.374 127 N HA 0.091 4.728 4.740 -0.173 0.000 0.284 127 N C 0.514 176.093 175.510 0.115 0.000 1.280 127 N CA -0.277 52.844 53.050 0.118 0.000 0.963 127 N CB 0.242 38.781 38.487 0.087 0.000 1.141 127 N HN 0.473 nan 8.380 nan 0.000 0.565 128 E N -0.452 119.797 120.200 0.082 0.000 2.268 128 E HA -0.088 4.158 4.350 -0.173 0.000 0.195 128 E C 0.615 177.251 176.600 0.060 0.000 0.995 128 E CA 0.933 57.373 56.400 0.067 0.000 0.836 128 E CB -0.136 29.596 29.700 0.053 0.000 0.763 128 E HN 0.599 nan 8.360 nan 0.000 0.491 129 K N -0.625 119.813 120.400 0.063 0.000 2.444 129 K HA 0.107 4.324 4.320 -0.173 0.000 0.193 129 K C 0.902 177.535 176.600 0.055 0.000 1.024 129 K CA 0.487 56.804 56.287 0.051 0.000 1.077 129 K CB 0.547 33.073 32.500 0.044 0.000 0.833 129 K HN 0.136 nan 8.250 nan 0.000 0.517 130 G N 2.236 111.086 108.800 0.083 0.000 2.147 130 G HA2 -0.271 3.585 3.960 -0.173 0.000 0.244 130 G HA3 -0.271 3.585 3.960 -0.173 0.000 0.244 130 G C -0.535 174.457 174.900 0.153 0.000 1.005 130 G CA 0.019 45.156 45.100 0.061 0.000 0.713 130 G HN 0.398 nan 8.290 nan 0.000 0.515 131 E N -0.795 119.532 120.200 0.213 0.000 2.242 131 E HA 0.591 4.837 4.350 -0.173 0.000 0.275 131 E C 0.261 177.006 176.600 0.242 0.000 1.002 131 E CA -1.196 55.332 56.400 0.213 0.000 0.841 131 E CB 1.763 31.511 29.700 0.080 0.000 1.109 131 E HN 0.174 nan 8.360 nan 0.000 0.394 132 L N 2.449 123.724 121.223 0.087 0.000 2.559 132 L HA -0.056 4.180 4.340 -0.173 0.000 0.274 132 L C 0.664 177.437 176.870 -0.163 0.000 1.205 132 L CA 0.993 55.663 54.840 -0.283 0.000 0.907 132 L CB 0.492 42.328 42.059 -0.372 0.000 1.153 132 L HN 0.690 nan 8.230 nan 0.000 0.490 133 S N 2.027 117.629 115.700 -0.163 0.000 2.613 133 S HA 0.369 4.735 4.470 -0.173 0.000 0.235 133 S C 0.210 174.830 174.600 0.033 0.000 1.073 133 S CA -0.407 57.802 58.200 0.015 0.000 0.899 133 S CB 0.211 63.420 63.200 0.015 0.000 0.818 133 S HN 0.677 nan 8.310 nan 0.000 0.484 134 E N 0.368 120.514 120.200 -0.091 0.000 2.331 134 E HA 0.568 4.814 4.350 -0.173 0.000 0.275 134 E C -1.635 174.856 176.600 -0.182 0.000 0.895 134 E CA -0.595 55.711 56.400 -0.157 0.000 0.753 134 E CB 2.443 32.142 29.700 -0.002 0.000 1.216 134 E HN 0.167 nan 8.360 nan 0.000 0.434 135 K N 2.562 122.804 120.400 -0.264 0.000 2.482 135 K HA 0.383 4.599 4.320 -0.173 0.000 0.251 135 K C -1.880 174.646 176.600 -0.123 0.000 0.936 135 K CA -0.563 55.662 56.287 -0.103 0.000 0.791 135 K CB 1.113 33.599 32.500 -0.023 0.000 1.213 135 K HN 0.469 nan 8.250 nan 0.000 0.428 136 Y N 4.083 124.451 120.300 0.114 0.000 2.335 136 Y HA 0.449 4.895 4.550 -0.173 0.000 0.338 136 Y C -0.015 175.964 175.900 0.132 0.000 0.977 136 Y CA -0.873 57.344 58.100 0.196 0.000 1.114 136 Y CB 1.477 40.106 38.460 0.281 0.000 1.182 136 Y HN 0.307 nan 8.280 nan 0.000 0.463 137 I N 3.365 124.070 120.570 0.226 0.000 2.378 137 I HA 0.359 4.425 4.170 -0.173 0.000 0.291 137 I C -0.609 175.588 176.117 0.134 0.000 0.992 137 I CA -0.443 60.948 61.300 0.152 0.000 1.154 137 I CB 1.791 39.845 38.000 0.091 0.000 1.315 137 I HN 0.577 nan 8.210 nan 0.000 0.448 138 T N 6.086 120.706 114.554 0.110 0.000 2.786 138 T HA 0.463 4.709 4.350 -0.173 0.000 0.283 138 T C -0.018 174.710 174.700 0.047 0.000 0.992 138 T CA -0.737 61.407 62.100 0.073 0.000 0.954 138 T CB 1.104 70.010 68.868 0.063 0.000 0.934 138 T HN 0.448 nan 8.240 nan 0.000 0.440 139 R N 1.271 121.790 120.500 0.032 0.000 2.543 139 R HA 0.601 4.838 4.340 -0.173 0.000 0.268 139 R C 1.507 177.816 176.300 0.015 0.000 1.067 139 R CA -0.675 55.439 56.100 0.023 0.000 1.142 139 R CB 0.507 30.816 30.300 0.016 0.000 1.110 139 R HN 0.690 nan 8.270 nan 0.000 0.549 140 A N 1.223 124.051 122.820 0.013 0.000 2.019 140 A HA -0.179 4.037 4.320 -0.173 0.000 0.219 140 A C 1.314 178.901 177.584 0.005 0.000 1.164 140 A CA 1.896 53.938 52.037 0.008 0.000 0.644 140 A CB -0.424 18.581 19.000 0.008 0.000 0.805 140 A HN 0.841 nan 8.150 nan 0.000 0.449 141 D N -1.541 118.861 120.400 0.005 0.000 2.328 141 D HA -0.024 4.513 4.640 -0.173 0.000 0.226 141 D C 0.439 176.739 176.300 -0.000 0.000 1.066 141 D CA 0.536 54.537 54.000 0.002 0.000 0.861 141 D CB -0.167 40.634 40.800 0.002 0.000 0.912 141 D HN 0.398 nan 8.370 nan 0.000 0.521 142 K N -0.610 119.791 120.400 0.001 0.000 3.553 142 K HA -0.162 4.055 4.320 -0.173 0.000 0.303 142 K C 0.402 176.997 176.600 -0.008 0.000 1.327 142 K CA 0.947 57.233 56.287 -0.002 0.000 0.983 142 K CB -2.768 29.730 32.500 -0.004 0.000 1.275 142 K HN 0.500 nan 8.250 nan 0.000 0.453 143 S N 1.294 116.988 115.700 -0.009 0.000 2.589 143 S HA 0.480 4.847 4.470 -0.173 0.000 0.265 143 S C 0.398 174.989 174.600 -0.015 0.000 1.342 143 S CA 0.241 58.428 58.200 -0.021 0.000 1.005 143 S CB 1.774 64.964 63.200 -0.016 0.000 0.909 143 S HN 0.578 nan 8.310 nan 0.000 0.555 144 S N -0.512 115.166 115.700 -0.037 0.000 2.587 144 S HA 0.751 5.117 4.470 -0.173 0.000 0.269 144 S C -0.802 173.776 174.600 -0.036 0.000 1.154 144 S CA -0.449 57.743 58.200 -0.012 0.000 0.824 144 S CB 1.176 64.379 63.200 0.005 0.000 1.118 144 S HN 1.534 nan 8.310 nan 0.000 0.462 145 T N -0.862 113.705 114.554 0.020 0.000 2.906 145 T HA 0.729 4.975 4.350 -0.173 0.000 0.295 145 T C -1.405 173.349 174.700 0.090 0.000 1.061 145 T CA -0.672 61.441 62.100 0.021 0.000 1.000 145 T CB 1.546 70.424 68.868 0.017 0.000 1.103 145 T HN 1.246 nan 8.240 nan 0.000 0.486 146 Y N 0.396 120.649 120.300 -0.077 0.000 2.457 146 Y HA 0.657 5.103 4.550 -0.173 0.000 0.343 146 Y C -1.158 174.649 175.900 -0.155 0.000 0.994 146 Y CA -0.709 57.272 58.100 -0.198 0.000 1.031 146 Y CB 1.916 40.252 38.460 -0.207 0.000 1.246 146 Y HN 0.892 nan 8.280 nan 0.000 0.449 147 E N 4.978 124.611 120.200 -0.945 0.000 2.272 147 E HA 0.357 4.603 4.350 -0.173 0.000 0.269 147 E C -1.679 174.177 176.600 -1.240 0.000 0.877 147 E CA -1.236 54.619 56.400 -0.908 0.000 0.755 147 E CB 2.500 31.821 29.700 -0.632 0.000 1.192 147 E HN 0.470 nan 8.360 nan 0.000 0.422 148 K N 2.791 122.595 120.400 -0.992 0.000 2.221 148 K HA 0.511 4.727 4.320 -0.173 0.000 0.258 148 K C -1.508 174.683 176.600 -0.682 0.000 0.944 148 K CA -0.549 55.357 56.287 -0.635 0.000 0.823 148 K CB 0.809 33.168 32.500 -0.234 0.000 1.113 148 K HN 0.314 nan 8.250 nan 0.000 0.431 149 F N 2.809 122.685 119.950 -0.123 0.000 2.520 149 F HA 0.274 4.698 4.527 -0.172 0.000 0.322 149 F C 0.610 176.388 175.800 -0.038 0.000 1.103 149 F CA -0.938 57.015 58.000 -0.078 0.000 0.926 149 F CB 1.337 40.278 39.000 -0.098 0.000 1.154 149 F HN 0.633 nan 8.300 nan 0.000 0.453 150 N N 0.746 119.537 118.700 0.151 0.000 2.322 150 N HA 0.019 4.655 4.740 -0.173 0.000 0.270 150 N C 0.843 176.410 175.510 0.094 0.000 1.286 150 N CA -0.287 52.823 53.050 0.100 0.000 0.948 150 N CB 0.082 38.613 38.487 0.073 0.000 1.164 150 N HN 0.767 nan 8.380 nan 0.000 0.551 151 E N -0.482 119.758 120.200 0.067 0.000 2.333 151 E HA -0.179 4.067 4.350 -0.173 0.000 0.198 151 E C 0.295 176.920 176.600 0.043 0.000 1.007 151 E CA 0.959 57.391 56.400 0.053 0.000 0.845 151 E CB -0.064 29.662 29.700 0.044 0.000 0.766 151 E HN 0.601 nan 8.360 nan 0.000 0.507 152 K N -0.518 119.909 120.400 0.045 0.000 2.387 152 K HA 0.155 4.371 4.320 -0.173 0.000 0.198 152 K C 0.859 177.477 176.600 0.030 0.000 1.022 152 K CA 0.411 56.717 56.287 0.031 0.000 1.128 152 K CB 0.637 33.154 32.500 0.028 0.000 0.853 152 K HN 0.250 nan 8.250 nan 0.000 0.523 153 G N 1.986 110.816 108.800 0.050 0.000 2.153 153 G HA2 -0.293 3.563 3.960 -0.173 0.000 0.252 153 G HA3 -0.293 3.563 3.960 -0.173 0.000 0.252 153 G C -0.501 174.474 174.900 0.124 0.000 0.994 153 G CA 0.111 45.229 45.100 0.030 0.000 0.698 153 G HN 0.410 nan 8.290 nan 0.000 0.521 154 E N -0.832 119.463 120.200 0.159 0.000 2.242 154 E HA 0.597 4.843 4.350 -0.173 0.000 0.275 154 E C 0.259 176.969 176.600 0.184 0.000 1.002 154 E CA -1.142 55.349 56.400 0.152 0.000 0.841 154 E CB 1.709 31.439 29.700 0.050 0.000 1.109 154 E HN 0.189 nan 8.360 nan 0.000 0.394 155 L N 2.568 123.831 121.223 0.066 0.000 2.534 155 L HA -0.029 4.208 4.340 -0.173 0.000 0.271 155 L C 0.790 177.601 176.870 -0.099 0.000 1.178 155 L CA 0.879 55.594 54.840 -0.208 0.000 0.907 155 L CB 0.505 42.373 42.059 -0.318 0.000 1.164 155 L HN 0.689 nan 8.230 nan 0.000 0.482 156 S N 2.319 117.981 115.700 -0.063 0.000 2.539 156 S HA 0.351 4.717 4.470 -0.173 0.000 0.226 156 S C 0.217 174.931 174.600 0.189 0.000 1.054 156 S CA -0.331 57.931 58.200 0.103 0.000 0.910 156 S CB 0.114 63.345 63.200 0.051 0.000 0.818 156 S HN 0.703 nan 8.310 nan 0.000 0.490 157 E N 0.237 120.496 120.200 0.097 0.000 2.366 157 E HA 0.564 4.810 4.350 -0.173 0.000 0.278 157 E C -1.683 175.010 176.600 0.155 0.000 0.923 157 E CA -0.675 55.827 56.400 0.171 0.000 0.761 157 E CB 2.329 32.194 29.700 0.276 0.000 1.231 157 E HN 0.193 nan 8.360 nan 0.000 0.443 158 K N 2.125 122.707 120.400 0.303 0.000 2.535 158 K HA 0.356 4.573 4.320 -0.173 0.000 0.250 158 K C -2.167 174.716 176.600 0.473 0.000 0.948 158 K CA -0.724 55.729 56.287 0.277 0.000 0.796 158 K CB 1.402 34.051 32.500 0.249 0.000 1.216 158 K HN 0.512 nan 8.250 nan 0.000 0.432 159 Y N 6.263 126.721 120.300 0.263 0.000 2.327 159 Y HA 0.446 4.892 4.550 -0.174 0.000 0.325 159 Y C -1.544 174.427 175.900 0.120 0.000 0.999 159 Y CA -1.392 56.829 58.100 0.202 0.000 1.195 159 Y CB 0.912 39.384 38.460 0.020 0.000 1.132 159 Y HN 0.422 nan 8.280 nan 0.000 0.455 160 I N 5.992 126.507 120.570 -0.092 0.000 2.378 160 I HA 0.367 4.434 4.170 -0.173 0.000 0.291 160 I C -0.283 175.648 176.117 -0.310 0.000 0.992 160 I CA -0.404 60.800 61.300 -0.160 0.000 1.154 160 I CB 1.698 39.688 38.000 -0.017 0.000 1.315 160 I HN 0.574 nan 8.210 nan 0.000 0.448 161 T N 6.776 121.135 114.554 -0.324 0.000 2.792 161 T HA 0.517 4.763 4.350 -0.173 0.000 0.280 161 T C 0.318 174.946 174.700 -0.119 0.000 0.990 161 T CA -0.670 61.270 62.100 -0.267 0.000 0.960 161 T CB 1.726 70.402 68.868 -0.320 0.000 0.939 161 T HN 0.425 nan 8.240 nan 0.000 0.439 162 R N 1.022 121.481 120.500 -0.069 0.000 2.549 162 R HA 0.626 4.862 4.340 -0.173 0.000 0.259 162 R C 1.606 177.891 176.300 -0.024 0.000 1.095 162 R CA -0.620 55.460 56.100 -0.033 0.000 1.148 162 R CB 0.343 30.636 30.300 -0.013 0.000 1.181 162 R HN 0.695 nan 8.270 nan 0.000 0.571 163 A N 1.052 123.865 122.820 -0.013 0.000 2.019 163 A HA -0.176 4.041 4.320 -0.173 0.000 0.219 163 A C 1.098 178.679 177.584 -0.004 0.000 1.164 163 A CA 1.907 53.940 52.037 -0.008 0.000 0.644 163 A CB -0.508 18.490 19.000 -0.003 0.000 0.805 163 A HN 0.831 nan 8.150 nan 0.000 0.449 164 D N -1.775 118.624 120.400 -0.001 0.000 2.319 164 D HA 0.049 4.585 4.640 -0.173 0.000 0.230 164 D C 0.594 176.898 176.300 0.006 0.000 1.094 164 D CA 0.342 54.345 54.000 0.004 0.000 0.856 164 D CB -0.292 40.513 40.800 0.009 0.000 0.915 164 D HN 0.498 nan 8.370 nan 0.000 0.517 165 K N -0.924 119.475 120.400 -0.001 0.000 3.553 165 K HA -0.185 4.031 4.320 -0.173 0.000 0.303 165 K C 0.220 176.828 176.600 0.012 0.000 1.327 165 K CA 0.993 57.281 56.287 0.001 0.000 0.983 165 K CB -2.325 30.181 32.500 0.009 0.000 1.275 165 K HN 0.460 nan 8.250 nan 0.000 0.453 166 S N 1.247 116.957 115.700 0.017 0.000 2.576 166 S HA 0.405 4.771 4.470 -0.173 0.000 0.272 166 S C 0.225 174.838 174.600 0.021 0.000 1.352 166 S CA 0.136 58.356 58.200 0.033 0.000 1.021 166 S CB 1.588 64.810 63.200 0.036 0.000 0.887 166 S HN 0.463 nan 8.310 nan 0.000 0.542 167 S N 0.191 115.928 115.700 0.061 0.000 2.596 167 S HA 0.711 5.077 4.470 -0.173 0.000 0.270 167 S C -1.123 173.569 174.600 0.153 0.000 1.155 167 S CA -0.945 57.285 58.200 0.051 0.000 0.827 167 S CB 1.446 64.675 63.200 0.048 0.000 1.130 167 S HN 0.799 nan 8.310 nan 0.000 0.467 168 T N 2.517 117.172 114.554 0.170 0.000 2.848 168 T HA 0.564 4.810 4.350 -0.173 0.000 0.285 168 T C -2.046 172.917 174.700 0.438 0.000 0.995 168 T CA -0.330 61.927 62.100 0.261 0.000 0.970 168 T CB 0.993 69.963 68.868 0.171 0.000 0.976 168 T HN 0.624 nan 8.240 nan 0.000 0.441 169 Y N 2.574 123.064 120.300 0.316 0.000 2.331 169 Y HA 0.529 4.974 4.550 -0.173 0.000 0.334 169 Y C -0.476 175.544 175.900 0.202 0.000 0.960 169 Y CA -1.698 56.579 58.100 0.295 0.000 1.130 169 Y CB 1.054 39.586 38.460 0.120 0.000 1.164 169 Y HN 0.649 nan 8.280 nan 0.000 0.458 170 E N 5.071 125.312 120.200 0.069 0.000 2.212 170 E HA 0.478 4.725 4.350 -0.173 0.000 0.268 170 E C -1.188 175.061 176.600 -0.586 0.000 0.902 170 E CA -1.089 55.115 56.400 -0.326 0.000 0.779 170 E CB 2.168 31.648 29.700 -0.366 0.000 1.172 170 E HN 0.458 nan 8.360 nan 0.000 0.409 171 K N 2.277 122.261 120.400 -0.693 0.000 2.324 171 K HA 0.454 4.671 4.320 -0.173 0.000 0.253 171 K C -1.187 175.012 176.600 -0.668 0.000 0.932 171 K CA -0.606 55.367 56.287 -0.523 0.000 0.799 171 K CB 1.313 33.636 32.500 -0.296 0.000 1.154 171 K HN 0.302 nan 8.250 nan 0.000 0.425 172 F N 1.918 121.832 119.950 -0.060 0.000 2.469 172 F HA 0.254 4.678 4.527 -0.172 0.000 0.332 172 F C 0.835 176.617 175.800 -0.029 0.000 1.103 172 F CA -1.017 56.952 58.000 -0.052 0.000 0.979 172 F CB 1.124 40.088 39.000 -0.060 0.000 1.137 172 F HN 0.569 nan 8.300 nan 0.000 0.463 173 N N 0.694 119.478 118.700 0.141 0.000 2.374 173 N HA 0.105 4.742 4.740 -0.173 0.000 0.284 173 N C 0.487 176.049 175.510 0.087 0.000 1.280 173 N CA -0.449 52.654 53.050 0.088 0.000 0.963 173 N CB 0.271 38.794 38.487 0.059 0.000 1.141 173 N HN 0.518 nan 8.380 nan 0.000 0.565 174 E N -0.519 119.717 120.200 0.060 0.000 2.409 174 E HA -0.100 4.146 4.350 -0.173 0.000 0.198 174 E C 0.457 177.081 176.600 0.039 0.000 1.024 174 E CA 0.810 57.239 56.400 0.047 0.000 0.861 174 E CB -0.202 29.520 29.700 0.038 0.000 0.788 174 E HN 0.606 nan 8.360 nan 0.000 0.521 175 K N -0.125 120.300 120.400 0.041 0.000 2.444 175 K HA 0.100 4.316 4.320 -0.173 0.000 0.193 175 K C 1.005 177.621 176.600 0.027 0.000 1.024 175 K CA 0.439 56.743 56.287 0.029 0.000 1.077 175 K CB 0.411 32.928 32.500 0.028 0.000 0.833 175 K HN 0.164 nan 8.250 nan 0.000 0.517 176 G N 1.995 110.820 108.800 0.043 0.000 2.153 176 G HA2 -0.290 3.567 3.960 -0.173 0.000 0.252 176 G HA3 -0.290 3.567 3.960 -0.173 0.000 0.252 176 G C -0.406 174.538 174.900 0.072 0.000 0.994 176 G CA 0.208 45.319 45.100 0.019 0.000 0.698 176 G HN 0.406 nan 8.290 nan 0.000 0.521 177 E N -0.943 119.332 120.200 0.126 0.000 2.222 177 E HA 0.577 4.824 4.350 -0.173 0.000 0.272 177 E C 0.009 176.714 176.600 0.174 0.000 0.982 177 E CA -1.216 55.258 56.400 0.123 0.000 0.842 177 E CB 1.803 31.527 29.700 0.040 0.000 1.144 177 E HN 0.152 nan 8.360 nan 0.000 0.397 178 L N 2.005 123.259 121.223 0.052 0.000 2.477 178 L HA -0.007 4.229 4.340 -0.173 0.000 0.272 178 L C 0.890 177.631 176.870 -0.214 0.000 1.157 178 L CA 0.895 55.586 54.840 -0.247 0.000 0.889 178 L CB 0.930 42.693 42.059 -0.493 0.000 1.158 178 L HN 0.525 nan 8.230 nan 0.000 0.473 179 S N 3.305 118.909 115.700 -0.160 0.000 2.502 179 S HA 0.307 4.673 4.470 -0.173 0.000 0.228 179 S C 0.270 174.923 174.600 0.087 0.000 1.061 179 S CA 0.106 58.310 58.200 0.006 0.000 0.935 179 S CB 0.152 63.344 63.200 -0.013 0.000 0.809 179 S HN 0.787 nan 8.310 nan 0.000 0.510 180 E N 0.319 120.493 120.200 -0.044 0.000 2.356 180 E HA 0.475 4.722 4.350 -0.173 0.000 0.275 180 E C -1.578 174.938 176.600 -0.140 0.000 0.904 180 E CA -0.639 55.696 56.400 -0.110 0.000 0.757 180 E CB 2.360 32.010 29.700 -0.083 0.000 1.232 180 E HN 0.068 nan 8.360 nan 0.000 0.442 181 K N 2.374 122.656 120.400 -0.196 0.000 2.535 181 K HA 0.363 4.579 4.320 -0.173 0.000 0.250 181 K C -1.945 174.593 176.600 -0.103 0.000 0.948 181 K CA -0.562 55.693 56.287 -0.054 0.000 0.796 181 K CB 1.116 33.672 32.500 0.093 0.000 1.216 181 K HN 0.502 nan 8.250 nan 0.000 0.432 182 Y N 4.460 124.820 120.300 0.100 0.000 2.328 182 Y HA 0.433 4.880 4.550 -0.172 0.000 0.333 182 Y C -0.160 175.863 175.900 0.205 0.000 0.958 182 Y CA -0.855 57.374 58.100 0.215 0.000 1.167 182 Y CB 1.301 39.945 38.460 0.307 0.000 1.151 182 Y HN 0.323 nan 8.280 nan 0.000 0.470 183 I N 3.503 124.246 120.570 0.289 0.000 2.354 183 I HA 0.365 4.431 4.170 -0.173 0.000 0.292 183 I C -0.391 175.849 176.117 0.206 0.000 0.989 183 I CA -0.301 61.132 61.300 0.223 0.000 1.188 183 I CB 1.688 39.779 38.000 0.151 0.000 1.342 183 I HN 0.544 nan 8.210 nan 0.000 0.457 184 T N 6.126 120.794 114.554 0.190 0.000 2.807 184 T HA 0.505 4.751 4.350 -0.173 0.000 0.279 184 T C -0.012 174.753 174.700 0.108 0.000 0.993 184 T CA -0.752 61.438 62.100 0.149 0.000 0.970 184 T CB 1.216 70.177 68.868 0.154 0.000 0.950 184 T HN 0.445 nan 8.240 nan 0.000 0.441 185 R N 1.087 121.638 120.500 0.086 0.000 2.553 185 R HA 0.629 4.866 4.340 -0.173 0.000 0.263 185 R C 1.518 177.850 176.300 0.053 0.000 1.066 185 R CA -0.747 55.392 56.100 0.065 0.000 1.135 185 R CB 0.460 30.794 30.300 0.058 0.000 1.148 185 R HN 0.688 nan 8.270 nan 0.000 0.558 186 A N 1.150 123.994 122.820 0.041 0.000 2.024 186 A HA -0.183 4.033 4.320 -0.173 0.000 0.220 186 A C 1.201 178.804 177.584 0.031 0.000 1.164 186 A CA 1.937 53.994 52.037 0.032 0.000 0.643 186 A CB -0.484 18.531 19.000 0.025 0.000 0.806 186 A HN 0.833 nan 8.150 nan 0.000 0.451 187 D N -1.871 118.549 120.400 0.033 0.000 2.325 187 D HA 0.060 4.596 4.640 -0.173 0.000 0.225 187 D C 0.550 176.870 176.300 0.033 0.000 1.096 187 D CA 0.289 54.307 54.000 0.030 0.000 0.844 187 D CB -0.325 40.492 40.800 0.029 0.000 0.925 187 D HN 0.454 nan 8.370 nan 0.000 0.513 188 K N -0.772 119.652 120.400 0.040 0.000 3.547 188 K HA -0.184 4.033 4.320 -0.173 0.000 0.309 188 K C 0.136 176.766 176.600 0.050 0.000 1.324 188 K CA 0.919 57.232 56.287 0.044 0.000 0.988 188 K CB -1.979 30.540 32.500 0.033 0.000 1.261 188 K HN 0.475 nan 8.250 nan 0.000 0.444 189 S N 0.602 116.333 115.700 0.051 0.000 2.589 189 S HA 0.524 4.890 4.470 -0.173 0.000 0.265 189 S C 0.217 174.864 174.600 0.079 0.000 1.342 189 S CA 0.046 58.282 58.200 0.059 0.000 1.005 189 S CB 1.758 64.991 63.200 0.054 0.000 0.909 189 S HN 0.472 nan 8.310 nan 0.000 0.555 190 S N -0.230 115.526 115.700 0.093 0.000 2.615 190 S HA 0.721 5.087 4.470 -0.173 0.000 0.269 190 S C -1.164 173.516 174.600 0.133 0.000 1.161 190 S CA -0.936 57.339 58.200 0.124 0.000 0.817 190 S CB 1.327 64.616 63.200 0.149 0.000 1.131 190 S HN 0.821 nan 8.310 nan 0.000 0.467 191 T N 1.849 116.495 114.554 0.153 0.000 2.886 191 T HA 0.586 4.832 4.350 -0.173 0.000 0.292 191 T C -1.929 172.874 174.700 0.172 0.000 1.012 191 T CA -0.403 61.783 62.100 0.143 0.000 0.982 191 T CB 1.164 70.086 68.868 0.090 0.000 1.018 191 T HN 0.702 nan 8.240 nan 0.000 0.451 192 Y N 1.843 122.160 120.300 0.028 0.000 2.376 192 Y HA 0.650 5.095 4.550 -0.175 0.000 0.340 192 Y C -0.570 175.269 175.900 -0.101 0.000 0.965 192 Y CA -0.746 57.284 58.100 -0.117 0.000 1.078 192 Y CB 1.281 39.637 38.460 -0.173 0.000 1.193 192 Y HN 0.615 nan 8.280 nan 0.000 0.452 193 E N 5.239 124.891 120.200 -0.914 0.000 2.248 193 E HA 0.391 4.637 4.350 -0.173 0.000 0.267 193 E C -1.366 174.523 176.600 -1.185 0.000 0.877 193 E CA -1.170 54.695 56.400 -0.892 0.000 0.759 193 E CB 2.069 31.340 29.700 -0.715 0.000 1.182 193 E HN 0.533 nan 8.360 nan 0.000 0.418 194 K N 2.216 122.083 120.400 -0.888 0.000 2.164 194 K HA 0.487 4.704 4.320 -0.173 0.000 0.258 194 K C -1.001 175.222 176.600 -0.628 0.000 0.951 194 K CA -0.589 55.377 56.287 -0.534 0.000 0.844 194 K CB 1.146 33.551 32.500 -0.159 0.000 1.099 194 K HN 0.277 nan 8.250 nan 0.000 0.435 195 F N 1.589 121.448 119.950 -0.151 0.000 2.522 195 F HA 0.251 4.676 4.527 -0.170 0.000 0.324 195 F C 0.753 176.517 175.800 -0.061 0.000 1.077 195 F CA -0.961 56.978 58.000 -0.102 0.000 0.944 195 F CB 1.219 40.158 39.000 -0.102 0.000 1.175 195 F HN 0.585 nan 8.300 nan 0.000 0.468 196 N N 0.515 119.286 118.700 0.118 0.000 2.566 196 N HA 0.125 4.761 4.740 -0.173 0.000 0.299 196 N C 0.694 176.252 175.510 0.080 0.000 1.277 196 N CA -0.523 52.570 53.050 0.071 0.000 0.965 196 N CB 0.069 38.574 38.487 0.030 0.000 1.142 196 N HN 0.614 nan 8.380 nan 0.000 0.596 197 E N -0.225 120.005 120.200 0.050 0.000 2.409 197 E HA -0.151 4.095 4.350 -0.173 0.000 0.198 197 E C 0.220 176.842 176.600 0.036 0.000 1.024 197 E CA 1.141 57.565 56.400 0.041 0.000 0.861 197 E CB -0.306 29.411 29.700 0.029 0.000 0.788 197 E HN 0.682 nan 8.360 nan 0.000 0.521 198 K N 0.051 120.476 120.400 0.040 0.000 2.404 198 K HA 0.169 4.385 4.320 -0.173 0.000 0.194 198 K C 0.863 177.491 176.600 0.048 0.000 1.023 198 K CA 0.413 56.721 56.287 0.034 0.000 1.094 198 K CB 0.367 32.882 32.500 0.025 0.000 0.841 198 K HN 0.290 nan 8.250 nan 0.000 0.523 199 G N 2.085 110.931 108.800 0.076 0.000 2.148 199 G HA2 -0.285 3.571 3.960 -0.173 0.000 0.254 199 G HA3 -0.285 3.571 3.960 -0.173 0.000 0.254 199 G C -0.371 174.652 174.900 0.205 0.000 0.981 199 G CA 0.128 45.290 45.100 0.103 0.000 0.670 199 G HN 0.395 nan 8.290 nan 0.000 0.528 200 E N -0.592 119.703 120.200 0.159 0.000 2.283 200 E HA 0.500 4.746 4.350 -0.173 0.000 0.271 200 E C 0.310 176.931 176.600 0.035 0.000 1.031 200 E CA -0.899 55.563 56.400 0.102 0.000 0.868 200 E CB 2.019 31.734 29.700 0.025 0.000 1.094 200 E HN 0.060 nan 8.360 nan 0.000 0.401 201 V N 2.958 122.802 119.914 -0.117 0.000 2.439 201 V HA -0.060 3.956 4.120 -0.173 0.000 0.271 201 V C 1.152 177.091 176.094 -0.259 0.000 1.040 201 V CA 0.625 62.681 62.300 -0.406 0.000 1.002 201 V CB 0.775 32.349 31.823 -0.414 0.000 1.000 201 V HN 0.839 nan 8.190 nan 0.000 0.477 202 S N 3.156 118.699 115.700 -0.262 0.000 2.483 202 S HA 0.259 4.626 4.470 -0.173 0.000 0.221 202 S C 0.392 174.904 174.600 -0.147 0.000 1.030 202 S CA -0.251 57.859 58.200 -0.150 0.000 0.925 202 S CB 0.297 63.444 63.200 -0.088 0.000 0.795 202 S HN 0.764 nan 8.310 nan 0.000 0.511 203 E N 0.185 120.262 120.200 -0.205 0.000 2.356 203 E HA 0.557 4.803 4.350 -0.173 0.000 0.275 203 E C -1.583 174.846 176.600 -0.284 0.000 0.904 203 E CA -0.672 55.608 56.400 -0.200 0.000 0.757 203 E CB 2.309 31.995 29.700 -0.023 0.000 1.232 203 E HN 0.158 nan 8.360 nan 0.000 0.442 204 K N 2.427 122.608 120.400 -0.364 0.000 2.535 204 K HA 0.371 4.587 4.320 -0.173 0.000 0.250 204 K C -1.991 174.409 176.600 -0.333 0.000 0.948 204 K CA -0.551 55.599 56.287 -0.229 0.000 0.796 204 K CB 1.119 33.561 32.500 -0.098 0.000 1.216 204 K HN 0.456 nan 8.250 nan 0.000 0.432 205 Y N 4.180 124.556 120.300 0.127 0.000 2.328 205 Y HA 0.461 4.909 4.550 -0.171 0.000 0.336 205 Y C -0.140 175.803 175.900 0.073 0.000 0.960 205 Y CA -0.793 57.353 58.100 0.077 0.000 1.134 205 Y CB 1.403 39.908 38.460 0.075 0.000 1.166 205 Y HN 0.327 nan 8.280 nan 0.000 0.464 206 I N 3.440 124.091 120.570 0.136 0.000 2.362 206 I HA 0.318 4.385 4.170 -0.173 0.000 0.289 206 I C -0.455 175.712 176.117 0.083 0.000 0.994 206 I CA -0.402 60.964 61.300 0.109 0.000 1.158 206 I CB 1.643 39.700 38.000 0.095 0.000 1.315 206 I HN 0.571 nan 8.210 nan 0.000 0.451 207 T N 6.364 120.970 114.554 0.088 0.000 2.767 207 T HA 0.433 4.680 4.350 -0.173 0.000 0.284 207 T C 0.254 174.985 174.700 0.051 0.000 0.973 207 T CA -0.652 61.483 62.100 0.059 0.000 0.996 207 T CB 0.729 69.633 68.868 0.060 0.000 0.927 207 T HN 0.440 nan 8.240 nan 0.000 0.456 208 R N 1.451 121.972 120.500 0.035 0.000 2.649 208 R HA 0.493 4.729 4.340 -0.173 0.000 0.270 208 R C 1.580 177.898 176.300 0.031 0.000 1.105 208 R CA -0.567 55.553 56.100 0.034 0.000 1.193 208 R CB 0.284 30.601 30.300 0.027 0.000 1.120 208 R HN 0.696 nan 8.270 nan 0.000 0.561 209 A N 1.265 124.104 122.820 0.031 0.000 2.070 209 A HA -0.172 4.045 4.320 -0.173 0.000 0.220 209 A C 1.323 178.919 177.584 0.019 0.000 1.159 209 A CA 1.804 53.857 52.037 0.027 0.000 0.656 209 A CB -0.437 18.579 19.000 0.028 0.000 0.800 209 A HN 0.845 nan 8.150 nan 0.000 0.453 210 D N -2.279 118.131 120.400 0.016 0.000 2.340 210 D HA 0.246 4.783 4.640 -0.173 0.000 0.220 210 D C 1.187 177.487 176.300 -0.000 0.000 1.039 210 D CA 1.021 55.026 54.000 0.008 0.000 0.866 210 D CB -0.396 40.408 40.800 0.008 0.000 0.913 210 D HN 0.714 nan 8.370 nan 0.000 0.523 211 G N 0.295 109.097 108.800 0.003 0.000 2.217 211 G HA2 -0.284 3.572 3.960 -0.173 0.000 0.246 211 G HA3 -0.284 3.572 3.960 -0.173 0.000 0.246 211 G C 0.587 175.479 174.900 -0.015 0.000 0.990 211 G CA 0.507 45.604 45.100 -0.005 0.000 0.627 211 G HN 0.776 nan 8.290 nan 0.000 0.522 212 T N -1.017 113.526 114.554 -0.018 0.000 2.813 212 T HA 0.680 4.927 4.350 -0.173 0.000 0.297 212 T C 0.226 174.915 174.700 -0.018 0.000 1.036 212 T CA 0.003 62.084 62.100 -0.032 0.000 1.044 212 T CB 1.641 70.486 68.868 -0.038 0.000 0.993 212 T HN 0.569 nan 8.240 nan 0.000 0.535 213 R N 0.507 120.990 120.500 -0.029 0.000 2.725 213 R HA 0.553 4.790 4.340 -0.173 0.000 0.277 213 R C -1.156 175.109 176.300 -0.058 0.000 0.987 213 R CA -0.862 55.227 56.100 -0.019 0.000 0.901 213 R CB 2.015 32.313 30.300 -0.002 0.000 1.207 213 R HN 0.552 nan 8.270 nan 0.000 0.463 214 L N 1.876 123.046 121.223 -0.088 0.000 2.329 214 L HA 0.460 4.696 4.340 -0.173 0.000 0.279 214 L C -0.279 176.390 176.870 -0.335 0.000 1.014 214 L CA -0.464 54.217 54.840 -0.265 0.000 0.814 214 L CB 1.819 43.687 42.059 -0.319 0.000 1.257 214 L HN 0.485 nan 8.230 nan 0.000 0.424 215 E N 3.036 122.954 120.200 -0.470 0.000 2.216 215 E HA 0.363 4.610 4.350 -0.173 0.000 0.260 215 E C -1.741 174.499 176.600 -0.600 0.000 0.880 215 E CA -0.543 55.611 56.400 -0.411 0.000 0.765 215 E CB 1.896 31.556 29.700 -0.067 0.000 1.174 215 E HN 0.364 nan 8.360 nan 0.000 0.417 216 Y N 1.331 121.418 120.300 -0.354 0.000 2.328 216 Y HA 0.362 4.797 4.550 -0.192 0.000 0.337 216 Y C 0.512 176.221 175.900 -0.317 0.000 0.966 216 Y CA -0.687 57.256 58.100 -0.262 0.000 1.136 216 Y CB 1.955 40.284 38.460 -0.218 0.000 1.170 216 Y HN 0.398 nan 8.280 nan 0.000 0.470 217 T N -1.513 113.012 114.554 -0.049 0.000 2.906 217 T HA 0.596 4.842 4.350 -0.173 0.000 0.295 217 T C 0.573 175.258 174.700 -0.026 0.000 1.075 217 T CA -0.587 61.475 62.100 -0.064 0.000 1.005 217 T CB 1.623 70.474 68.868 -0.029 0.000 1.136 217 T HN 1.106 nan 8.240 nan 0.000 0.498 218 G N 1.213 109.999 108.800 -0.025 0.000 2.249 218 G HA2 -0.204 3.653 3.960 -0.173 0.000 0.273 218 G HA3 -0.204 3.653 3.960 -0.173 0.000 0.273 218 G C 0.043 174.924 174.900 -0.032 0.000 1.036 218 G CA 0.103 45.192 45.100 -0.019 0.000 0.824 218 G HN 1.009 nan 8.290 nan 0.000 0.504 219 I N 0.324 120.862 120.570 -0.053 0.000 2.533 219 I HA 0.209 4.275 4.170 -0.173 0.000 0.284 219 I C 0.868 176.950 176.117 -0.059 0.000 1.109 219 I CA -0.106 61.153 61.300 -0.069 0.000 1.412 219 I CB 0.585 38.520 38.000 -0.108 0.000 1.396 219 I HN -0.053 nan 8.210 nan 0.000 0.543 220 K N 3.681 124.050 120.400 -0.052 0.000 2.240 220 K HA 0.368 4.584 4.320 -0.173 0.000 0.237 220 K C 0.950 177.525 176.600 -0.042 0.000 1.027 220 K CA -0.625 55.639 56.287 -0.039 0.000 0.937 220 K CB 0.953 33.435 32.500 -0.031 0.000 1.171 220 K HN 0.408 nan 8.250 nan 0.000 0.479 221 S N 1.264 116.945 115.700 -0.030 0.000 2.474 221 S HA -0.133 4.234 4.470 -0.173 0.000 0.235 221 S C 0.897 175.478 174.600 -0.032 0.000 0.997 221 S CA 1.452 59.635 58.200 -0.027 0.000 0.949 221 S CB -0.229 62.960 63.200 -0.017 0.000 0.766 221 S HN 0.600 nan 8.310 nan 0.000 0.517 222 D N 0.248 120.627 120.400 -0.035 0.000 2.340 222 D HA 0.196 4.732 4.640 -0.173 0.000 0.220 222 D C 1.209 177.476 176.300 -0.054 0.000 1.039 222 D CA 0.645 54.622 54.000 -0.039 0.000 0.866 222 D CB -0.650 40.130 40.800 -0.033 0.000 0.913 222 D HN 0.317 nan 8.370 nan 0.000 0.523 223 G N 0.258 109.019 108.800 -0.066 0.000 2.143 223 G HA2 -0.268 3.588 3.960 -0.173 0.000 0.249 223 G HA3 -0.268 3.588 3.960 -0.173 0.000 0.249 223 G C 0.316 175.153 174.900 -0.104 0.000 0.981 223 G CA 0.470 45.513 45.100 -0.094 0.000 0.665 223 G HN 0.816 nan 8.290 nan 0.000 0.528 224 S N -0.684 114.971 115.700 -0.076 0.000 2.646 224 S HA 0.942 5.309 4.470 -0.173 0.000 0.276 224 S C 0.471 175.037 174.600 -0.057 0.000 1.222 224 S CA 0.487 58.648 58.200 -0.066 0.000 1.014 224 S CB 2.740 65.913 63.200 -0.044 0.000 0.991 224 S HN 2.029 nan 8.310 nan 0.000 0.533 225 G N 0.384 109.162 108.800 -0.036 0.000 2.428 225 G HA2 0.404 4.260 3.960 -0.173 0.000 0.304 225 G HA3 0.404 4.260 3.960 -0.173 0.000 0.304 225 G C -1.839 173.075 174.900 0.023 0.000 1.303 225 G CA -1.018 44.074 45.100 -0.012 0.000 0.825 225 G HN 0.837 nan 8.290 nan 0.000 0.484 226 K N -0.281 120.138 120.400 0.032 0.000 2.144 226 K HA 0.725 4.941 4.320 -0.173 0.000 0.270 226 K C -0.201 176.443 176.600 0.074 0.000 1.005 226 K CA -0.163 56.146 56.287 0.038 0.000 0.932 226 K CB 1.351 33.860 32.500 0.014 0.000 1.021 226 K HN 0.896 nan 8.250 nan 0.000 0.462 227 A N 3.702 126.553 122.820 0.052 0.000 2.386 227 A HA 0.557 4.773 4.320 -0.173 0.000 0.311 227 A C -1.392 176.147 177.584 -0.075 0.000 1.068 227 A CA -0.844 51.188 52.037 -0.007 0.000 0.743 227 A CB 1.181 20.250 19.000 0.114 0.000 1.258 227 A HN 0.731 nan 8.150 nan 0.000 0.429 228 K N 1.050 121.349 120.400 -0.167 0.000 2.422 228 K HA 0.469 4.685 4.320 -0.173 0.000 0.251 228 K C -1.244 175.270 176.600 -0.142 0.000 0.933 228 K CA -0.488 55.737 56.287 -0.104 0.000 0.798 228 K CB 2.898 35.359 32.500 -0.064 0.000 1.238 228 K HN 0.781 nan 8.250 nan 0.000 0.428 229 E N 2.452 122.609 120.200 -0.072 0.000 2.145 229 E HA 0.249 4.496 4.350 -0.173 0.000 0.270 229 E C -1.280 175.289 176.600 -0.050 0.000 0.906 229 E CA -0.737 55.624 56.400 -0.066 0.000 0.761 229 E CB 1.530 31.216 29.700 -0.023 0.000 1.116 229 E HN 0.205 nan 8.360 nan 0.000 0.408 230 V N 6.774 126.646 119.914 -0.068 0.000 2.318 230 V HA 0.312 4.328 4.120 -0.173 0.000 0.271 230 V C 0.061 176.080 176.094 -0.126 0.000 1.030 230 V CA -0.338 61.914 62.300 -0.079 0.000 0.844 230 V CB 0.406 32.196 31.823 -0.055 0.000 1.015 230 V HN 0.630 nan 8.190 nan 0.000 0.460 231 L N 3.907 124.993 121.223 -0.230 0.000 2.298 231 L HA 0.612 4.848 4.340 -0.173 0.000 0.268 231 L C 0.454 177.098 176.870 -0.378 0.000 1.010 231 L CA -1.144 53.486 54.840 -0.350 0.000 0.812 231 L CB 1.302 43.002 42.059 -0.599 0.000 1.331 231 L HN 0.355 nan 8.230 nan 0.000 0.450 232 K N 1.609 121.809 120.400 -0.333 0.000 2.294 232 K HA 0.238 4.455 4.320 -0.173 0.000 0.288 232 K C 0.622 177.075 176.600 -0.245 0.000 1.072 232 K CA 0.726 56.884 56.287 -0.215 0.000 0.960 232 K CB 0.128 32.556 32.500 -0.120 0.000 1.043 232 K HN 0.920 nan 8.250 nan 0.000 0.455 233 G N 2.635 111.342 108.800 -0.154 0.000 2.218 233 G HA2 -0.242 3.615 3.960 -0.173 0.000 0.216 233 G HA3 -0.242 3.615 3.960 -0.173 0.000 0.216 233 G C -0.476 174.506 174.900 0.137 0.000 0.994 233 G CA 0.201 45.311 45.100 0.016 0.000 0.637 233 G HN 0.666 nan 8.290 nan 0.000 0.505 234 Y N -2.659 117.638 120.300 -0.004 0.000 2.662 234 Y HA 0.677 5.117 4.550 -0.184 0.000 0.334 234 Y C -0.858 175.041 175.900 -0.001 0.000 1.185 234 Y CA -1.101 56.998 58.100 -0.003 0.000 1.074 234 Y CB 1.061 39.520 38.460 -0.001 0.000 1.330 234 Y HN 1.057 nan 8.280 nan 0.000 0.458 235 V N 3.561 123.571 119.914 0.159 0.000 2.540 235 V HA 0.722 4.739 4.120 -0.173 0.000 0.302 235 V C -1.390 174.789 176.094 0.142 0.000 1.035 235 V CA -0.871 61.481 62.300 0.087 0.000 0.873 235 V CB 1.395 33.232 31.823 0.023 0.000 0.992 235 V HN 0.838 nan 8.190 nan 0.000 0.428 236 L N 5.687 126.985 121.223 0.126 0.000 2.325 236 L HA 0.687 4.923 4.340 -0.173 0.000 0.279 236 L C 0.112 177.011 176.870 0.048 0.000 1.054 236 L CA -0.390 54.516 54.840 0.109 0.000 0.804 236 L CB 1.491 43.630 42.059 0.133 0.000 1.200 236 L HN 0.684 nan 8.230 nan 0.000 0.436 237 E N 0.948 121.170 120.200 0.036 0.000 2.288 237 E HA 0.756 5.003 4.350 -0.173 0.000 0.268 237 E C -0.229 176.379 176.600 0.013 0.000 0.885 237 E CA -0.583 55.827 56.400 0.016 0.000 0.767 237 E CB 2.730 32.439 29.700 0.015 0.000 1.220 237 E HN 0.770 nan 8.360 nan 0.000 0.427 238 G N 0.631 109.437 108.800 0.010 0.000 2.565 238 G HA2 0.388 4.244 3.960 -0.173 0.000 0.142 238 G HA3 0.388 4.244 3.960 -0.173 0.000 0.142 238 G C -1.042 173.871 174.900 0.021 0.000 1.181 238 G CA -0.014 45.093 45.100 0.012 0.000 1.066 238 G HN 0.564 nan 8.290 nan 0.000 0.530 239 T N -1.946 112.624 114.554 0.028 0.000 2.896 239 T HA 0.682 4.928 4.350 -0.173 0.000 0.297 239 T C -1.448 173.284 174.700 0.054 0.000 1.108 239 T CA -0.567 61.554 62.100 0.035 0.000 1.004 239 T CB 2.097 70.971 68.868 0.010 0.000 1.159 239 T HN 1.234 nan 8.240 nan 0.000 0.499 240 L N 2.228 123.480 121.223 0.048 0.000 2.322 240 L HA 0.827 5.063 4.340 -0.173 0.000 0.281 240 L C 0.043 176.882 176.870 -0.053 0.000 1.014 240 L CA 0.160 54.996 54.840 -0.007 0.000 0.815 240 L CB 1.744 43.758 42.059 -0.076 0.000 1.247 240 L HN 1.210 nan 8.230 nan 0.000 0.421 241 T N 1.257 115.771 114.554 -0.066 0.000 2.887 241 T HA 0.672 4.919 4.350 -0.173 0.000 0.292 241 T C 1.009 175.658 174.700 -0.085 0.000 1.087 241 T CA -0.246 61.814 62.100 -0.067 0.000 1.009 241 T CB 1.355 70.195 68.868 -0.047 0.000 1.203 241 T HN 0.751 nan 8.240 nan 0.000 0.518 242 A N 0.180 122.955 122.820 -0.076 0.000 1.997 242 A HA -0.163 4.054 4.320 -0.173 0.000 0.221 242 A C 2.160 179.704 177.584 -0.065 0.000 1.172 242 A CA 2.323 54.315 52.037 -0.074 0.000 0.645 242 A CB -1.151 17.814 19.000 -0.057 0.000 0.813 242 A HN 0.995 nan 8.150 nan 0.000 0.454 243 E N -0.192 119.976 120.200 -0.054 0.000 2.046 243 E HA -0.101 4.145 4.350 -0.173 0.000 0.190 243 E C 0.406 176.977 176.600 -0.048 0.000 0.982 243 E CA 1.351 57.724 56.400 -0.045 0.000 0.800 243 E CB -0.010 29.667 29.700 -0.039 0.000 0.756 243 E HN 0.787 nan 8.360 nan 0.000 0.449 244 K N -1.583 118.786 120.400 -0.051 0.000 2.658 244 K HA 0.293 4.509 4.320 -0.173 0.000 0.293 244 K C -1.358 175.222 176.600 -0.033 0.000 1.026 244 K CA -0.804 55.456 56.287 -0.044 0.000 0.871 244 K CB 1.297 33.771 32.500 -0.044 0.000 1.524 244 K HN -0.261 nan 8.250 nan 0.000 0.400 245 T N 1.597 116.150 114.554 -0.002 0.000 2.806 245 T HA 0.372 4.618 4.350 -0.173 0.000 0.290 245 T C -0.854 173.853 174.700 0.011 0.000 0.966 245 T CA -0.182 61.949 62.100 0.051 0.000 1.060 245 T CB 1.067 70.023 68.868 0.147 0.000 0.927 245 T HN 0.469 nan 8.240 nan 0.000 0.485 246 T N 5.117 119.676 114.554 0.008 0.000 2.815 246 T HA 0.461 4.707 4.350 -0.173 0.000 0.289 246 T C -0.827 173.868 174.700 -0.008 0.000 1.000 246 T CA -0.752 61.335 62.100 -0.022 0.000 0.958 246 T CB 0.628 69.476 68.868 -0.033 0.000 0.944 246 T HN 0.135 nan 8.240 nan 0.000 0.442 247 L N 3.899 125.113 121.223 -0.016 0.000 2.317 247 L HA 0.704 4.941 4.340 -0.173 0.000 0.281 247 L C -0.182 176.686 176.870 -0.003 0.000 1.024 247 L CA -0.827 54.014 54.840 0.002 0.000 0.810 247 L CB 1.466 43.537 42.059 0.021 0.000 1.240 247 L HN 0.398 nan 8.230 nan 0.000 0.427 248 V N 3.669 123.587 119.914 0.006 0.000 2.588 248 V HA 0.626 4.642 4.120 -0.173 0.000 0.304 248 V C -0.362 175.739 176.094 0.012 0.000 1.042 248 V CA -0.719 61.582 62.300 0.001 0.000 0.877 248 V CB 2.718 34.538 31.823 -0.005 0.000 0.996 248 V HN 0.441 nan 8.190 nan 0.000 0.425 249 V N 4.901 124.822 119.914 0.012 0.000 2.444 249 V HA 0.515 4.531 4.120 -0.173 0.000 0.294 249 V C -0.257 175.839 176.094 0.004 0.000 1.022 249 V CA -0.908 61.398 62.300 0.010 0.000 0.850 249 V CB 1.865 33.694 31.823 0.010 0.000 0.992 249 V HN 0.834 nan 8.190 nan 0.000 0.426 250 K N 3.172 123.573 120.400 0.001 0.000 2.207 250 K HA 0.782 4.998 4.320 -0.173 0.000 0.255 250 K C -0.909 175.690 176.600 -0.001 0.000 0.941 250 K CA -0.793 55.494 56.287 0.000 0.000 0.825 250 K CB 2.413 34.912 32.500 -0.001 0.000 1.119 250 K HN 0.657 nan 8.250 nan 0.000 0.430 251 E N 1.223 121.423 120.200 -0.001 0.000 2.294 251 E HA 0.349 4.595 4.350 -0.173 0.000 0.272 251 E C 0.097 176.697 176.600 0.000 0.000 0.896 251 E CA 0.239 56.638 56.400 -0.002 0.000 0.802 251 E CB 1.128 30.826 29.700 -0.003 0.000 1.267 251 E HN 0.681 nan 8.360 nan 0.000 0.406 252 G N 3.328 112.128 108.800 -0.001 0.000 2.651 252 G HA2 -0.405 3.451 3.960 -0.173 0.000 0.315 252 G HA3 -0.405 3.451 3.960 -0.173 0.000 0.315 252 G C 0.934 175.834 174.900 0.000 0.000 1.258 252 G CA 1.022 46.122 45.100 0.000 0.000 1.002 252 G HN 1.153 nan 8.290 nan 0.000 0.551 253 T N -1.429 113.126 114.554 0.001 0.000 3.169 253 T HA 0.498 4.745 4.350 -0.173 0.000 0.250 253 T C 0.691 175.392 174.700 0.001 0.000 1.111 253 T CA 0.772 62.872 62.100 0.001 0.000 1.010 253 T CB 0.231 69.100 68.868 0.001 0.000 0.984 253 T HN 0.840 nan 8.240 nan 0.000 0.537 254 V N 2.028 121.944 119.914 0.003 0.000 2.481 254 V HA 0.483 4.499 4.120 -0.173 0.000 0.286 254 V C 0.048 176.144 176.094 0.003 0.000 1.042 254 V CA -0.498 61.805 62.300 0.005 0.000 0.928 254 V CB 1.522 33.351 31.823 0.009 0.000 0.986 254 V HN 0.385 nan 8.190 nan 0.000 0.462 255 T N 5.994 120.549 114.554 0.002 0.000 2.840 255 T HA 0.523 4.769 4.350 -0.173 0.000 0.287 255 T C -0.780 173.919 174.700 -0.003 0.000 0.991 255 T CA -0.286 61.813 62.100 -0.002 0.000 0.964 255 T CB 1.286 70.149 68.868 -0.008 0.000 0.954 255 T HN 0.417 nan 8.240 nan 0.000 0.438 256 L N 3.433 124.657 121.223 0.002 0.000 2.282 256 L HA 0.709 4.946 4.340 -0.173 0.000 0.288 256 L C -0.510 176.347 176.870 -0.023 0.000 1.033 256 L CA 0.116 54.957 54.840 0.002 0.000 0.807 256 L CB 1.353 43.436 42.059 0.040 0.000 1.209 256 L HN 0.547 nan 8.230 nan 0.000 0.423 257 S N 4.784 120.442 115.700 -0.070 0.000 2.552 257 S HA 0.458 4.824 4.470 -0.173 0.000 0.314 257 S C -0.786 173.702 174.600 -0.186 0.000 1.099 257 S CA -0.721 57.420 58.200 -0.098 0.000 1.070 257 S CB 1.213 64.356 63.200 -0.096 0.000 0.998 257 S HN 0.559 nan 8.310 nan 0.000 0.474 258 K N 3.456 123.759 120.400 -0.162 0.000 2.263 258 K HA 0.292 4.508 4.320 -0.173 0.000 0.272 258 K C -0.968 175.518 176.600 -0.190 0.000 1.033 258 K CA -0.537 55.599 56.287 -0.253 0.000 0.884 258 K CB 0.370 32.781 32.500 -0.150 0.000 1.107 258 K HN 0.512 nan 8.250 nan 0.000 0.460 259 N N 4.906 123.454 118.700 -0.253 0.000 2.430 259 N HA 0.380 5.016 4.740 -0.173 0.000 0.292 259 N C -0.681 174.749 175.510 -0.135 0.000 1.051 259 N CA -0.362 52.587 53.050 -0.168 0.000 0.917 259 N CB 1.514 39.891 38.487 -0.185 0.000 1.164 259 N HN 0.501 nan 8.380 nan 0.000 0.484 260 I N 1.009 121.541 120.570 -0.063 0.000 2.418 260 I HA 0.155 4.221 4.170 -0.173 0.000 0.287 260 I C 0.859 176.966 176.117 -0.016 0.000 1.008 260 I CA -0.664 60.621 61.300 -0.026 0.000 1.104 260 I CB 1.591 39.602 38.000 0.018 0.000 1.264 260 I HN 0.452 nan 8.210 nan 0.000 0.438 261 S N 5.312 121.002 115.700 -0.017 0.000 2.634 261 S HA 0.280 4.647 4.470 -0.173 0.000 0.261 261 S C 0.992 175.587 174.600 -0.008 0.000 1.271 261 S CA -0.494 57.697 58.200 -0.016 0.000 0.985 261 S CB 1.070 64.263 63.200 -0.010 0.000 0.968 261 S HN 0.633 nan 8.310 nan 0.000 0.568 262 K N 0.569 120.958 120.400 -0.017 0.000 2.211 262 K HA -0.079 4.137 4.320 -0.173 0.000 0.204 262 K C 1.861 178.458 176.600 -0.004 0.000 1.047 262 K CA 1.526 57.801 56.287 -0.020 0.000 0.935 262 K CB -0.398 32.086 32.500 -0.027 0.000 0.728 262 K HN 0.781 nan 8.250 nan 0.000 0.452 263 S N -1.163 114.540 115.700 0.005 0.000 2.557 263 S HA 0.215 4.581 4.470 -0.173 0.000 0.223 263 S C 1.120 175.734 174.600 0.024 0.000 0.969 263 S CA 0.138 58.346 58.200 0.014 0.000 0.927 263 S CB 0.784 63.992 63.200 0.015 0.000 0.806 263 S HN 0.393 nan 8.310 nan 0.000 0.489 264 G N 1.069 109.884 108.800 0.025 0.000 2.141 264 G HA2 -0.255 3.601 3.960 -0.173 0.000 0.231 264 G HA3 -0.255 3.601 3.960 -0.173 0.000 0.231 264 G C -0.261 174.662 174.900 0.038 0.000 0.984 264 G CA 0.039 45.160 45.100 0.036 0.000 0.660 264 G HN 0.663 nan 8.290 nan 0.000 0.525 265 E N 0.521 120.740 120.200 0.032 0.000 2.290 265 E HA 0.446 4.693 4.350 -0.173 0.000 0.277 265 E C 0.313 176.926 176.600 0.023 0.000 1.035 265 E CA -0.494 55.932 56.400 0.043 0.000 0.873 265 E CB 0.836 30.562 29.700 0.045 0.000 1.029 265 E HN 0.114 nan 8.360 nan 0.000 0.419 266 V N 4.470 124.410 119.914 0.045 0.000 2.465 266 V HA 0.266 4.283 4.120 -0.173 0.000 0.279 266 V C 0.053 176.098 176.094 -0.083 0.000 1.045 266 V CA -0.235 62.049 62.300 -0.027 0.000 0.938 266 V CB 1.144 32.984 31.823 0.028 0.000 0.986 266 V HN 0.767 nan 8.190 nan 0.000 0.467 267 S N 4.041 119.512 115.700 -0.383 0.000 2.569 267 S HA 0.893 5.259 4.470 -0.173 0.000 0.280 267 S C -1.126 172.730 174.600 -1.240 0.000 1.111 267 S CA -0.763 56.899 58.200 -0.897 0.000 0.887 267 S CB 2.152 65.034 63.200 -0.529 0.000 1.095 267 S HN 0.396 nan 8.310 nan 0.000 0.476 268 V N 1.884 120.631 119.914 -1.946 0.000 2.789 268 V HA 0.693 4.710 4.120 -0.173 0.000 0.311 268 V C -0.622 175.065 176.094 -0.678 0.000 1.073 268 V CA -0.709 60.880 62.300 -1.186 0.000 0.921 268 V CB 1.670 32.685 31.823 -1.345 0.000 1.009 268 V HN 1.106 nan 8.190 nan 0.000 0.426 269 E N 4.057 124.040 120.200 -0.361 0.000 2.392 269 E HA 0.840 5.086 4.350 -0.173 0.000 0.269 269 E C -1.560 174.991 176.600 -0.082 0.000 0.924 269 E CA -0.985 55.317 56.400 -0.162 0.000 0.784 269 E CB 3.343 32.963 29.700 -0.134 0.000 1.292 269 E HN 0.505 nan 8.360 nan 0.000 0.447 270 L N 1.326 122.535 121.223 -0.023 0.000 2.422 270 L HA 0.563 4.800 4.340 -0.173 0.000 0.264 270 L C -1.593 175.276 176.870 -0.000 0.000 0.984 270 L CA -0.482 54.357 54.840 -0.001 0.000 0.819 270 L CB 2.021 44.099 42.059 0.032 0.000 1.330 270 L HN 0.755 nan 8.230 nan 0.000 0.410 271 N N 1.996 120.694 118.700 -0.003 0.000 2.235 271 N HA 0.328 4.965 4.740 -0.173 0.000 0.293 271 N C -2.206 173.304 175.510 0.001 0.000 1.083 271 N CA -0.468 52.581 53.050 -0.002 0.000 0.801 271 N CB 2.118 40.600 38.487 -0.008 0.000 1.559 271 N HN 0.607 nan 8.380 nan 0.000 0.472 272 D N 0.849 121.251 120.400 0.003 0.000 2.757 272 D HA 0.189 4.725 4.640 -0.173 0.000 0.249 272 D C 0.757 177.057 176.300 0.001 0.000 1.168 272 D CA -0.298 53.704 54.000 0.003 0.000 0.870 272 D CB 1.885 42.689 40.800 0.005 0.000 1.411 272 D HN 0.586 nan 8.370 nan 0.000 0.525 273 T N 0.156 114.710 114.554 -0.000 0.000 3.100 273 T HA 0.030 4.276 4.350 -0.173 0.000 0.253 273 T C 0.694 175.394 174.700 -0.000 0.000 1.118 273 T CA -0.347 61.753 62.100 -0.001 0.000 1.058 273 T CB -0.059 68.808 68.868 -0.002 0.000 0.953 273 T HN 0.254 nan 8.240 nan 0.000 0.515 274 D N 2.740 123.140 120.400 0.000 0.000 2.583 274 D HA -0.015 4.522 4.640 -0.173 0.000 0.232 274 D C 1.131 177.431 176.300 -0.000 0.000 1.128 274 D CA 0.506 54.507 54.000 0.000 0.000 0.859 274 D CB 0.987 41.788 40.800 0.001 0.000 1.169 274 D HN 0.436 nan 8.370 nan 0.000 0.481 275 S N 1.133 116.832 115.700 -0.000 0.000 2.540 275 S HA 0.078 4.445 4.470 -0.173 0.000 0.218 275 S C 0.691 175.290 174.600 -0.001 0.000 0.977 275 S CA -0.574 57.626 58.200 -0.001 0.000 0.918 275 S CB 0.265 63.464 63.200 -0.001 0.000 0.806 275 S HN 0.253 nan 8.310 nan 0.000 0.496 276 S N 1.068 116.768 115.700 -0.001 0.000 2.475 276 S HA 0.666 5.032 4.470 -0.173 0.000 0.281 276 S C 1.268 175.867 174.600 -0.001 0.000 1.198 276 S CA -0.146 58.053 58.200 -0.001 0.000 1.063 276 S CB 0.950 64.150 63.200 -0.000 0.000 0.972 276 S HN 0.495 nan 8.310 nan 0.000 0.486 277 A N 5.146 127.965 122.820 -0.002 0.000 1.978 277 A HA 0.006 4.222 4.320 -0.173 0.000 0.220 277 A C 2.297 179.880 177.584 -0.003 0.000 1.170 277 A CA 1.946 53.981 52.037 -0.003 0.000 0.636 277 A CB -1.163 17.835 19.000 -0.004 0.000 0.810 277 A HN 1.200 nan 8.150 nan 0.000 0.448 278 A N -0.904 121.915 122.820 -0.002 0.000 2.019 278 A HA -0.022 4.194 4.320 -0.173 0.000 0.219 278 A C 2.152 179.735 177.584 -0.001 0.000 1.164 278 A CA 2.418 54.454 52.037 -0.002 0.000 0.644 278 A CB -0.620 18.380 19.000 -0.001 0.000 0.805 278 A HN 0.894 nan 8.150 nan 0.000 0.449 279 T N -4.522 110.032 114.554 -0.000 0.000 3.009 279 T HA 0.239 4.486 4.350 -0.173 0.000 0.267 279 T C 0.529 175.230 174.700 0.002 0.000 0.942 279 T CA 0.063 62.164 62.100 0.001 0.000 0.883 279 T CB -0.232 68.637 68.868 0.002 0.000 1.192 279 T HN 0.297 nan 8.240 nan 0.000 0.524 280 K N 2.196 122.597 120.400 0.001 0.000 2.412 280 K HA 0.229 4.445 4.320 -0.173 0.000 0.281 280 K C -0.852 175.750 176.600 0.003 0.000 1.027 280 K CA -0.160 56.128 56.287 0.002 0.000 0.989 280 K CB 0.395 32.895 32.500 0.000 0.000 0.935 280 K HN -0.008 nan 8.250 nan 0.000 0.475 281 K N 2.189 122.593 120.400 0.006 0.000 2.174 281 K HA 0.222 4.438 4.320 -0.173 0.000 0.275 281 K C -0.469 176.137 176.600 0.011 0.000 1.015 281 K CA -0.295 55.998 56.287 0.010 0.000 0.933 281 K CB 1.786 34.295 32.500 0.017 0.000 1.025 281 K HN 0.743 nan 8.250 nan 0.000 0.463 282 T N -1.488 113.073 114.554 0.011 0.000 2.901 282 T HA 0.891 5.137 4.350 -0.173 0.000 0.293 282 T C -0.949 173.767 174.700 0.028 0.000 1.084 282 T CA -1.127 60.983 62.100 0.016 0.000 1.008 282 T CB 1.971 70.844 68.868 0.009 0.000 1.170 282 T HN 0.474 nan 8.240 nan 0.000 0.509 283 A N 0.287 123.132 122.820 0.041 0.000 2.572 283 A HA 0.932 5.149 4.320 -0.173 0.000 0.295 283 A C -0.831 176.805 177.584 0.086 0.000 1.072 283 A CA -0.773 51.306 52.037 0.069 0.000 0.691 283 A CB 1.371 20.427 19.000 0.094 0.000 1.291 283 A HN 1.643 nan 8.150 nan 0.000 0.404 284 A N 1.309 124.193 122.820 0.107 0.000 2.342 284 A HA 0.691 4.907 4.320 -0.173 0.000 0.323 284 A C -0.863 176.846 177.584 0.208 0.000 1.125 284 A CA -0.374 51.736 52.037 0.123 0.000 0.785 284 A CB 0.854 19.894 19.000 0.066 0.000 1.221 284 A HN 1.301 nan 8.150 nan 0.000 0.463 285 W N 4.336 125.641 121.300 0.008 0.000 2.433 285 W HA 0.383 5.009 4.660 -0.056 0.000 0.315 285 W C -1.124 175.402 176.519 0.012 0.000 1.087 285 W CA -0.587 56.762 57.345 0.006 0.000 1.205 285 W CB 1.265 30.710 29.460 -0.024 0.000 1.288 285 W HN 0.712 nan 8.180 nan 0.000 0.504 286 N N 3.295 121.587 118.700 -0.680 0.000 2.501 286 N HA 0.035 4.672 4.740 -0.173 0.000 0.245 286 N C 0.898 175.807 175.510 -1.002 0.000 0.974 286 N CA 0.194 52.883 53.050 -0.601 0.000 0.941 286 N CB 1.586 39.868 38.487 -0.342 0.000 1.122 286 N HN 0.450 nan 8.380 nan 0.000 0.507 287 S N 1.730 117.035 115.700 -0.660 0.000 2.423 287 S HA -0.056 4.310 4.470 -0.173 0.000 0.231 287 S C 1.844 176.301 174.600 -0.238 0.000 1.014 287 S CA 0.981 58.955 58.200 -0.376 0.000 0.965 287 S CB -0.356 62.866 63.200 0.038 0.000 0.785 287 S HN 0.527 nan 8.310 nan 0.000 0.495 288 G N 1.773 110.449 108.800 -0.206 0.000 2.422 288 G HA2 -0.062 3.794 3.960 -0.173 0.000 0.218 288 G HA3 -0.062 3.794 3.960 -0.173 0.000 0.218 288 G C 1.496 176.319 174.900 -0.128 0.000 1.140 288 G CA 1.267 46.295 45.100 -0.120 0.000 0.775 288 G HN 0.719 nan 8.290 nan 0.000 0.545 289 T N -3.520 110.912 114.554 -0.203 0.000 3.054 289 T HA 0.368 4.614 4.350 -0.173 0.000 0.255 289 T C 1.100 175.684 174.700 -0.193 0.000 1.035 289 T CA 0.820 62.825 62.100 -0.158 0.000 0.941 289 T CB 0.220 69.006 68.868 -0.137 0.000 1.026 289 T HN 0.215 nan 8.240 nan 0.000 0.533 290 S N 1.063 116.549 115.700 -0.357 0.000 3.549 290 S HA -0.146 4.220 4.470 -0.173 0.000 0.366 290 S C -0.023 174.396 174.600 -0.302 0.000 1.012 290 S CA 0.899 58.875 58.200 -0.374 0.000 1.141 290 S CB -1.745 61.520 63.200 0.108 0.000 0.910 290 S HN 0.836 nan 8.310 nan 0.000 0.471 291 T N 1.843 116.059 114.554 -0.563 0.000 2.824 291 T HA 0.588 4.835 4.350 -0.173 0.000 0.282 291 T C -0.603 174.096 174.700 -0.003 0.000 0.993 291 T CA -0.533 61.512 62.100 -0.093 0.000 0.967 291 T CB 1.568 70.405 68.868 -0.052 0.000 0.960 291 T HN 0.299 nan 8.240 nan 0.000 0.441 292 L N 3.517 124.988 121.223 0.415 0.000 2.272 292 L HA 0.539 4.775 4.340 -0.173 0.000 0.289 292 L C -0.159 176.872 176.870 0.268 0.000 1.032 292 L CA 0.145 55.254 54.840 0.448 0.000 0.810 292 L CB 1.065 43.456 42.059 0.553 0.000 1.205 292 L HN 0.595 nan 8.230 nan 0.000 0.422 293 T N 6.525 121.193 114.554 0.190 0.000 2.749 293 T HA 0.539 4.786 4.350 -0.173 0.000 0.287 293 T C 0.073 174.837 174.700 0.106 0.000 0.970 293 T CA -0.150 62.042 62.100 0.153 0.000 0.980 293 T CB 0.461 69.393 68.868 0.107 0.000 0.924 293 T HN 0.375 nan 8.240 nan 0.000 0.456 294 I N 2.821 123.451 120.570 0.100 0.000 2.385 294 I HA 0.381 4.447 4.170 -0.173 0.000 0.294 294 I C 0.486 176.600 176.117 -0.005 0.000 0.988 294 I CA -0.473 60.862 61.300 0.059 0.000 1.265 294 I CB 1.555 39.601 38.000 0.076 0.000 1.388 294 I HN 0.469 nan 8.210 nan 0.000 0.480 295 T N 5.158 119.701 114.554 -0.018 0.000 2.876 295 T HA 0.604 4.850 4.350 -0.173 0.000 0.289 295 T C -0.695 173.991 174.700 -0.025 0.000 1.014 295 T CA -0.461 61.608 62.100 -0.051 0.000 0.986 295 T CB 2.220 71.054 68.868 -0.057 0.000 1.021 295 T HN 0.215 nan 8.240 nan 0.000 0.458 296 V N 3.625 123.523 119.914 -0.028 0.000 2.686 296 V HA 0.493 4.509 4.120 -0.173 0.000 0.306 296 V C 0.211 176.293 176.094 -0.019 0.000 1.065 296 V CA -1.002 61.289 62.300 -0.015 0.000 0.894 296 V CB 1.660 33.480 31.823 -0.005 0.000 1.004 296 V HN 0.995 nan 8.190 nan 0.000 0.424 297 N N 3.126 121.817 118.700 -0.015 0.000 2.725 297 N HA -0.221 4.415 4.740 -0.173 0.000 0.251 297 N C 0.630 176.127 175.510 -0.021 0.000 1.031 297 N CA 1.188 54.230 53.050 -0.014 0.000 0.720 297 N CB -0.888 37.593 38.487 -0.010 0.000 0.930 297 N HN 1.018 nan 8.380 nan 0.000 0.543 298 S N -2.543 113.141 115.700 -0.026 0.000 3.261 298 S HA -0.248 4.118 4.470 -0.173 0.000 0.287 298 S C -0.123 174.447 174.600 -0.050 0.000 1.281 298 S CA 1.467 59.647 58.200 -0.033 0.000 1.053 298 S CB -0.793 62.392 63.200 -0.024 0.000 1.251 298 S HN 0.694 nan 8.310 nan 0.000 0.659 299 K N 0.984 121.348 120.400 -0.060 0.000 2.345 299 K HA 0.382 4.599 4.320 -0.173 0.000 0.255 299 K C -0.432 176.082 176.600 -0.144 0.000 0.934 299 K CA -0.746 55.489 56.287 -0.088 0.000 0.801 299 K CB 1.543 34.012 32.500 -0.052 0.000 1.137 299 K HN 0.076 nan 8.250 nan 0.000 0.424 300 K N 1.129 121.362 120.400 -0.278 0.000 2.401 300 K HA -0.002 4.214 4.320 -0.173 0.000 0.278 300 K C 1.043 177.443 176.600 -0.332 0.000 1.018 300 K CA 0.243 56.240 56.287 -0.484 0.000 0.981 300 K CB 0.691 32.518 32.500 -1.122 0.000 0.933 300 K HN 0.732 nan 8.250 nan 0.000 0.477 301 T N -0.335 114.153 114.554 -0.110 0.000 3.026 301 T HA 0.042 4.288 4.350 -0.173 0.000 0.245 301 T C 0.143 175.020 174.700 0.295 0.000 1.004 301 T CA -0.088 62.067 62.100 0.093 0.000 1.069 301 T CB 0.137 69.037 68.868 0.053 0.000 1.005 301 T HN 0.659 nan 8.240 nan 0.000 0.472 302 K N 0.121 120.714 120.400 0.322 0.000 2.597 302 K HA 0.558 4.775 4.320 -0.173 0.000 0.282 302 K C -2.538 174.256 176.600 0.323 0.000 0.975 302 K CA -0.824 55.659 56.287 0.327 0.000 0.867 302 K CB 1.416 34.005 32.500 0.148 0.000 1.465 302 K HN -0.186 nan 8.250 nan 0.000 0.417 303 D N 1.709 122.239 120.400 0.217 0.000 2.256 303 D HA 0.396 4.933 4.640 -0.173 0.000 0.240 303 D C -0.830 175.531 176.300 0.102 0.000 1.062 303 D CA -0.342 53.761 54.000 0.172 0.000 0.832 303 D CB 1.436 42.290 40.800 0.091 0.000 1.135 303 D HN 0.384 nan 8.370 nan 0.000 0.484 304 L N 2.522 123.834 121.223 0.148 0.000 2.280 304 L HA 0.411 4.647 4.340 -0.173 0.000 0.287 304 L C -0.534 176.424 176.870 0.147 0.000 1.023 304 L CA -0.875 54.021 54.840 0.092 0.000 0.819 304 L CB 1.437 43.600 42.059 0.173 0.000 1.212 304 L HN 0.005 nan 8.230 nan 0.000 0.420 305 V N 3.755 123.671 119.914 0.003 0.000 2.394 305 V HA 0.328 4.344 4.120 -0.173 0.000 0.282 305 V C -0.359 175.717 176.094 -0.030 0.000 1.031 305 V CA -0.386 61.967 62.300 0.088 0.000 0.881 305 V CB 1.471 33.314 31.823 0.032 0.000 0.982 305 V HN 0.355 nan 8.190 nan 0.000 0.451 306 F N 3.528 123.588 119.950 0.183 0.000 2.303 306 F HA 0.400 4.875 4.527 -0.088 0.000 0.368 306 F C 1.123 177.009 175.800 0.144 0.000 1.105 306 F CA -0.480 57.635 58.000 0.191 0.000 1.153 306 F CB 1.126 40.296 39.000 0.285 0.000 1.362 306 F HN 0.604 nan 8.300 nan 0.000 0.511 307 T N -1.586 113.067 114.554 0.165 0.000 2.788 307 T HA 0.170 4.416 4.350 -0.173 0.000 0.280 307 T C 1.364 176.134 174.700 0.118 0.000 0.984 307 T CA -0.135 62.033 62.100 0.113 0.000 0.972 307 T CB 1.289 70.189 68.868 0.054 0.000 1.039 307 T HN 0.491 nan 8.240 nan 0.000 0.530 308 S N -0.174 115.576 115.700 0.084 0.000 2.515 308 S HA -0.023 4.343 4.470 -0.173 0.000 0.231 308 S C 1.593 176.228 174.600 0.058 0.000 0.987 308 S CA 0.382 58.626 58.200 0.073 0.000 0.936 308 S CB -0.620 62.612 63.200 0.054 0.000 0.766 308 S HN 0.627 nan 8.310 nan 0.000 0.528 309 S N 2.246 117.976 115.700 0.051 0.000 2.634 309 S HA 0.241 4.608 4.470 -0.173 0.000 0.221 309 S C 0.139 174.761 174.600 0.037 0.000 0.952 309 S CA -0.347 57.874 58.200 0.035 0.000 0.930 309 S CB -0.402 62.812 63.200 0.023 0.000 0.780 309 S HN 0.557 nan 8.310 nan 0.000 0.498 310 N N 2.223 120.960 118.700 0.062 0.000 2.747 310 N HA -0.126 4.511 4.740 -0.173 0.000 0.249 310 N C -0.027 175.514 175.510 0.051 0.000 1.107 310 N CA 1.453 54.544 53.050 0.068 0.000 0.707 310 N CB -1.723 36.785 38.487 0.036 0.000 1.054 310 N HN 0.710 nan 8.380 nan 0.000 0.555 311 T N -2.550 112.038 114.554 0.056 0.000 2.940 311 T HA 0.840 5.087 4.350 -0.173 0.000 0.288 311 T C 0.359 175.061 174.700 0.003 0.000 1.045 311 T CA -0.824 61.305 62.100 0.049 0.000 1.018 311 T CB 2.366 71.251 68.868 0.029 0.000 1.151 311 T HN 0.116 nan 8.240 nan 0.000 0.529 312 I N 1.578 122.126 120.570 -0.037 0.000 2.509 312 I HA 0.503 4.569 4.170 -0.173 0.000 0.293 312 I C 0.184 176.206 176.117 -0.158 0.000 1.020 312 I CA -0.857 60.289 61.300 -0.257 0.000 1.088 312 I CB 2.516 40.262 38.000 -0.423 0.000 1.267 312 I HN 0.993 nan 8.210 nan 0.000 0.430 313 T N 2.666 117.122 114.554 -0.163 0.000 2.912 313 T HA 0.730 4.976 4.350 -0.173 0.000 0.288 313 T C -0.874 173.768 174.700 -0.096 0.000 1.030 313 T CA -0.824 61.219 62.100 -0.095 0.000 1.020 313 T CB 2.217 71.051 68.868 -0.057 0.000 1.056 313 T HN 0.332 nan 8.240 nan 0.000 0.480 314 V N 1.598 121.472 119.914 -0.067 0.000 2.604 314 V HA 0.719 4.735 4.120 -0.173 0.000 0.305 314 V C -1.227 174.843 176.094 -0.041 0.000 1.043 314 V CA -0.554 61.719 62.300 -0.046 0.000 0.888 314 V CB 1.732 33.530 31.823 -0.041 0.000 0.995 314 V HN 1.154 nan 8.190 nan 0.000 0.429 315 Q N 3.847 123.624 119.800 -0.039 0.000 2.315 315 Q HA 0.485 4.722 4.340 -0.173 0.000 0.273 315 Q C -1.537 174.418 176.000 -0.075 0.000 1.053 315 Q CA -0.830 54.930 55.803 -0.072 0.000 0.817 315 Q CB 2.226 30.896 28.738 -0.113 0.000 1.326 315 Q HN 0.741 nan 8.270 nan 0.000 0.423 316 Q N 1.747 121.507 119.800 -0.066 0.000 2.260 316 Q HA 0.292 4.528 4.340 -0.173 0.000 0.242 316 Q C -0.946 174.995 176.000 -0.098 0.000 0.932 316 Q CA -0.013 55.783 55.803 -0.012 0.000 0.891 316 Q CB 0.650 29.398 28.738 0.017 0.000 1.222 316 Q HN 0.531 nan 8.270 nan 0.000 0.453 317 Y N 0.722 121.024 120.300 0.004 0.000 2.326 317 Y HA 0.048 4.492 4.550 -0.176 0.000 0.324 317 Y C 0.877 176.779 175.900 0.002 0.000 1.291 317 Y CA -0.517 57.585 58.100 0.003 0.000 1.348 317 Y CB 0.575 39.038 38.460 0.005 0.000 1.294 317 Y HN 0.587 nan 8.280 nan 0.000 0.525 318 D N -1.086 119.414 120.400 0.167 0.000 2.369 318 D HA -0.035 4.501 4.640 -0.173 0.000 0.241 318 D C 1.117 177.473 176.300 0.094 0.000 1.271 318 D CA 0.242 54.300 54.000 0.096 0.000 0.942 318 D CB 0.316 41.158 40.800 0.069 0.000 1.129 318 D HN 0.491 nan 8.370 nan 0.000 0.476 319 S N -0.536 115.197 115.700 0.056 0.000 2.447 319 S HA -0.231 4.136 4.470 -0.173 0.000 0.233 319 S C 1.427 176.048 174.600 0.034 0.000 1.006 319 S CA 0.871 59.095 58.200 0.041 0.000 0.957 319 S CB -0.508 62.708 63.200 0.027 0.000 0.773 319 S HN 0.536 nan 8.310 nan 0.000 0.507 320 N N 1.648 120.371 118.700 0.039 0.000 2.494 320 N HA 0.112 4.748 4.740 -0.173 0.000 0.182 320 N C 1.185 176.706 175.510 0.018 0.000 1.076 320 N CA 0.848 53.914 53.050 0.026 0.000 0.908 320 N CB -0.414 38.090 38.487 0.028 0.000 0.967 320 N HN 0.662 nan 8.380 nan 0.000 0.449 321 G N -0.798 108.025 108.800 0.039 0.000 2.160 321 G HA2 -0.286 3.570 3.960 -0.173 0.000 0.244 321 G HA3 -0.286 3.570 3.960 -0.173 0.000 0.244 321 G C 0.744 175.615 174.900 -0.048 0.000 1.022 321 G CA 1.142 46.225 45.100 -0.030 0.000 0.741 321 G HN 0.533 nan 8.290 nan 0.000 0.508 322 T N -4.390 110.225 114.554 0.102 0.000 2.964 322 T HA 0.564 4.810 4.350 -0.173 0.000 0.250 322 T C 0.765 175.620 174.700 0.259 0.000 0.982 322 T CA 1.032 63.205 62.100 0.121 0.000 0.959 322 T CB 0.825 69.730 68.868 0.061 0.000 1.141 322 T HN 0.663 nan 8.240 nan 0.000 0.494 323 S N 1.174 117.036 115.700 0.270 0.000 2.521 323 S HA 0.679 5.046 4.470 -0.173 0.000 0.295 323 S C -0.546 174.054 174.600 0.002 0.000 1.098 323 S CA -0.831 57.454 58.200 0.141 0.000 0.999 323 S CB 1.700 64.934 63.200 0.058 0.000 1.034 323 S HN 0.340 nan 8.310 nan 0.000 0.483 324 L N 3.108 124.188 121.223 -0.240 0.000 2.461 324 L HA 0.296 4.533 4.340 -0.173 0.000 0.272 324 L C 0.830 177.591 176.870 -0.181 0.000 1.197 324 L CA 0.136 54.727 54.840 -0.415 0.000 0.836 324 L CB 0.248 42.054 42.059 -0.420 0.000 1.105 324 L HN 0.740 nan 8.230 nan 0.000 0.477 325 E N 1.706 121.814 120.200 -0.153 0.000 2.320 325 E HA 0.673 4.920 4.350 -0.173 0.000 0.264 325 E C 0.279 176.835 176.600 -0.073 0.000 0.923 325 E CA -0.356 55.997 56.400 -0.078 0.000 0.796 325 E CB 1.832 31.508 29.700 -0.039 0.000 1.262 325 E HN 0.674 nan 8.360 nan 0.000 0.428 326 G N 1.314 110.084 108.800 -0.049 0.000 2.574 326 G HA2 -0.252 3.604 3.960 -0.173 0.000 0.282 326 G HA3 -0.252 3.604 3.960 -0.173 0.000 0.282 326 G C -0.426 174.445 174.900 -0.049 0.000 1.257 326 G CA 0.127 45.202 45.100 -0.042 0.000 0.956 326 G HN 0.733 nan 8.290 nan 0.000 0.560 327 S N -0.373 115.301 115.700 -0.044 0.000 2.568 327 S HA 0.780 5.146 4.470 -0.173 0.000 0.293 327 S C 0.505 175.077 174.600 -0.047 0.000 1.089 327 S CA 0.203 58.377 58.200 -0.044 0.000 0.945 327 S CB 1.799 64.980 63.200 -0.032 0.000 1.077 327 S HN 1.904 nan 8.310 nan 0.000 0.485 328 A N 1.517 124.308 122.820 -0.049 0.000 2.462 328 A HA 0.527 4.743 4.320 -0.173 0.000 0.243 328 A C -0.356 177.206 177.584 -0.036 0.000 1.076 328 A CA -0.151 51.858 52.037 -0.046 0.000 0.773 328 A CB -0.053 18.920 19.000 -0.045 0.000 1.010 328 A HN 0.608 nan 8.150 nan 0.000 0.493 329 V N 2.969 122.862 119.914 -0.036 0.000 2.495 329 V HA 0.269 4.285 4.120 -0.173 0.000 0.298 329 V C -0.232 175.843 176.094 -0.030 0.000 1.031 329 V CA -0.617 61.666 62.300 -0.028 0.000 0.871 329 V CB 1.678 33.485 31.823 -0.027 0.000 0.988 329 V HN 1.007 nan 8.190 nan 0.000 0.432 330 E N 3.630 123.819 120.200 -0.019 0.000 2.316 330 E HA 0.338 4.585 4.350 -0.173 0.000 0.275 330 E C -0.315 176.282 176.600 -0.004 0.000 1.029 330 E CA 0.071 56.465 56.400 -0.011 0.000 0.871 330 E CB 0.818 30.521 29.700 0.005 0.000 1.022 330 E HN 0.488 nan 8.360 nan 0.000 0.418 331 I N 2.772 123.336 120.570 -0.010 0.000 2.556 331 I HA -0.033 4.033 4.170 -0.173 0.000 0.284 331 I C 1.221 177.395 176.117 0.096 0.000 1.114 331 I CA 0.447 61.736 61.300 -0.019 0.000 1.418 331 I CB 0.692 38.616 38.000 -0.127 0.000 1.394 331 I HN 0.686 nan 8.210 nan 0.000 0.552 332 T N 2.258 116.858 114.554 0.076 0.000 3.040 332 T HA 0.238 4.485 4.350 -0.173 0.000 0.266 332 T C 0.110 174.921 174.700 0.186 0.000 1.005 332 T CA -0.377 61.810 62.100 0.146 0.000 0.906 332 T CB 0.086 68.997 68.868 0.071 0.000 1.082 332 T HN 0.666 nan 8.240 nan 0.000 0.531 333 K N -0.150 120.301 120.400 0.084 0.000 2.575 333 K HA 0.498 4.714 4.320 -0.173 0.000 0.279 333 K C -0.023 176.491 176.600 -0.142 0.000 0.969 333 K CA -0.996 55.328 56.287 0.062 0.000 0.868 333 K CB 1.358 33.880 32.500 0.036 0.000 1.457 333 K HN -0.102 nan 8.250 nan 0.000 0.426 334 L N 1.355 122.523 121.223 -0.091 0.000 2.083 334 L HA -0.117 4.120 4.340 -0.173 0.000 0.209 334 L C 1.397 178.190 176.870 -0.129 0.000 1.083 334 L CA 2.059 56.799 54.840 -0.167 0.000 0.752 334 L CB -0.616 41.428 42.059 -0.025 0.000 0.899 334 L HN 0.795 nan 8.230 nan 0.000 0.433 335 D N -0.278 120.080 120.400 -0.070 0.000 2.221 335 D HA -0.186 4.350 4.640 -0.173 0.000 0.204 335 D C 2.045 178.304 176.300 -0.068 0.000 0.982 335 D CA 1.109 55.077 54.000 -0.053 0.000 0.857 335 D CB 0.083 40.866 40.800 -0.029 0.000 0.934 335 D HN 0.560 nan 8.370 nan 0.000 0.475 336 E N -0.245 119.898 120.200 -0.095 0.000 2.152 336 E HA -0.031 4.216 4.350 -0.173 0.000 0.192 336 E C 2.205 178.737 176.600 -0.114 0.000 0.983 336 E CA 0.223 56.567 56.400 -0.093 0.000 0.818 336 E CB 0.167 29.811 29.700 -0.094 0.000 0.758 336 E HN 0.319 nan 8.360 nan 0.000 0.467 337 I N 1.248 121.715 120.570 -0.172 0.000 2.202 337 I HA -0.272 3.794 4.170 -0.173 0.000 0.242 337 I C 2.145 178.216 176.117 -0.077 0.000 1.091 337 I CA 1.191 62.401 61.300 -0.150 0.000 1.368 337 I CB -0.181 37.694 38.000 -0.208 0.000 1.058 337 I HN -0.005 nan 8.210 nan 0.000 0.410 338 K N 0.596 120.954 120.400 -0.070 0.000 2.097 338 K HA -0.228 3.988 4.320 -0.173 0.000 0.206 338 K C 1.884 178.468 176.600 -0.027 0.000 1.049 338 K CA 1.854 58.119 56.287 -0.037 0.000 0.933 338 K CB -0.366 32.114 32.500 -0.032 0.000 0.717 338 K HN 0.216 nan 8.250 nan 0.000 0.442 339 N N 1.035 119.716 118.700 -0.033 0.000 2.166 339 N HA -0.152 4.485 4.740 -0.173 0.000 0.186 339 N C 1.560 177.062 175.510 -0.014 0.000 1.019 339 N CA 1.344 54.381 53.050 -0.021 0.000 0.856 339 N CB -0.089 38.383 38.487 -0.024 0.000 0.993 339 N HN 0.190 nan 8.380 nan 0.000 0.426 340 A N -0.012 122.797 122.820 -0.019 0.000 2.070 340 A HA -0.001 4.216 4.320 -0.173 0.000 0.220 340 A C 1.938 179.529 177.584 0.013 0.000 1.159 340 A CA 0.831 52.866 52.037 -0.002 0.000 0.656 340 A CB -0.496 18.499 19.000 -0.008 0.000 0.800 340 A HN 0.396 nan 8.150 nan 0.000 0.453 341 L N -1.072 120.155 121.223 0.007 0.000 2.567 341 L HA 0.082 4.318 4.340 -0.173 0.000 0.225 341 L C 0.902 177.778 176.870 0.010 0.000 1.119 341 L CA -0.036 54.812 54.840 0.014 0.000 0.871 341 L CB -0.171 41.895 42.059 0.011 0.000 1.036 341 L HN 0.228 nan 8.230 nan 0.000 0.459 342 K N 0.000 120.404 120.400 0.006 0.000 2.780 342 K HA 0.000 4.216 4.320 -0.173 0.000 0.191 342 K CA 0.000 56.290 56.287 0.005 0.000 0.838 342 K CB 0.000 32.501 32.500 0.002 0.000 1.064 342 K HN 0.000 nan 8.250 nan 0.000 0.543