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 1t4s_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 SSGNLHGQPV 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 0.000 176.670 176.600 0.116 0.000 0.988 6 K CA 0.000 56.303 56.287 0.027 0.000 0.838 6 K CB 0.000 32.566 32.500 0.110 0.000 1.064 7 P HA 0.583 nan 4.420 nan 0.000 0.295 7 P C -1.015 176.319 177.300 0.056 0.000 1.319 7 P CA -0.729 62.423 63.100 0.086 0.000 0.940 7 P CB 1.086 32.815 31.700 0.048 0.000 1.192 8 I N 1.215 121.765 120.570 -0.033 0.000 2.465 8 I HA 0.404 4.573 4.170 -0.000 0.000 0.291 8 I C 0.064 176.121 176.117 -0.101 0.000 1.014 8 I CA -0.745 60.458 61.300 -0.162 0.000 1.093 8 I CB 1.674 39.408 38.000 -0.443 0.000 1.267 8 I HN 0.477 nan 8.210 nan 0.000 0.431 9 E N 5.658 125.815 120.200 -0.071 0.000 2.186 9 E HA 0.484 4.834 4.350 -0.000 0.000 0.255 9 E C -1.262 175.327 176.600 -0.019 0.000 0.881 9 E CA -0.568 55.818 56.400 -0.022 0.000 0.752 9 E CB 1.127 30.832 29.700 0.008 0.000 1.176 9 E HN 0.353 nan 8.360 nan 0.000 0.421 10 I N 5.160 125.725 120.570 -0.009 0.000 2.529 10 I HA 0.228 4.398 4.170 -0.000 0.000 0.284 10 I C -0.193 175.950 176.117 0.042 0.000 1.082 10 I CA 0.171 61.476 61.300 0.009 0.000 1.406 10 I CB 0.830 38.833 38.000 0.004 0.000 1.405 10 I HN 0.582 nan 8.210 nan 0.000 0.548 11 I N 5.552 126.143 120.570 0.035 0.000 2.497 11 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 11 I C 0.383 176.539 176.117 0.065 0.000 1.060 11 I CA -0.568 60.752 61.300 0.034 0.000 1.071 11 I CB 1.681 39.659 38.000 -0.036 0.000 1.216 11 I HN 0.648 nan 8.210 nan 0.000 0.442 12 G N 4.025 112.873 108.800 0.080 0.000 2.432 12 G HA2 0.538 4.498 3.960 -0.000 0.000 0.257 12 G HA3 0.538 4.498 3.960 -0.000 0.000 0.257 12 G C 0.015 175.007 174.900 0.153 0.000 1.238 12 G CA -0.256 44.903 45.100 0.098 0.000 0.838 12 G HN 0.763 nan 8.290 nan 0.000 0.547 13 A N 3.724 126.682 122.820 0.229 0.000 3.253 13 A HA 0.573 4.892 4.320 -0.000 0.000 0.290 13 A C -2.012 175.868 177.584 0.494 0.000 0.950 13 A CA -1.025 51.268 52.037 0.427 0.000 0.986 13 A CB 0.852 20.042 19.000 0.318 0.000 1.104 13 A HN 0.460 nan 8.150 nan 0.000 0.481 14 P HA -0.012 nan 4.420 nan 0.000 0.219 14 P C -0.676 176.914 177.300 0.482 0.000 1.501 14 P CA 0.779 64.095 63.100 0.359 0.000 1.124 14 P CB -0.751 31.090 31.700 0.236 0.000 1.848 15 F N 1.595 121.646 119.950 0.168 0.000 2.523 15 F HA 0.464 4.991 4.527 -0.000 0.000 0.329 15 F C 1.089 176.893 175.800 0.008 0.000 1.061 15 F CA -0.553 57.444 58.000 -0.005 0.000 0.967 15 F CB 2.104 40.917 39.000 -0.312 0.000 1.218 15 F HN 0.041 nan 8.300 nan 0.000 0.480 16 S N 0.842 115.994 115.700 -0.914 0.000 2.760 16 S HA 0.137 4.607 4.470 -0.000 0.000 0.263 16 S C 0.745 174.948 174.600 -0.662 0.000 1.007 16 S CA -0.409 57.460 58.200 -0.551 0.000 1.358 16 S CB -0.088 62.949 63.200 -0.273 0.000 1.228 16 S HN 0.511 nan 8.310 nan 0.000 0.684 17 K N 2.374 122.062 120.400 -1.186 0.000 2.515 17 K HA 0.275 4.595 4.320 -0.000 0.000 0.196 17 K C 1.817 178.276 176.600 -0.235 0.000 1.038 17 K CA 0.971 56.918 56.287 -0.567 0.000 0.967 17 K CB -0.867 31.414 32.500 -0.365 0.000 0.780 17 K HN 0.559 nan 8.250 nan 0.000 0.483 18 G N 0.270 108.955 108.800 -0.190 0.000 2.471 18 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.219 18 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.219 18 G C 0.230 175.033 174.900 -0.162 0.000 1.125 18 G CA 0.590 45.709 45.100 0.032 0.000 0.775 18 G HN 0.425 nan 8.290 nan 0.000 0.548 19 Q N -1.750 117.865 119.800 -0.309 0.000 2.565 19 Q HA 0.481 4.821 4.340 -0.000 0.000 0.294 19 Q C -2.579 173.263 176.000 -0.262 0.000 1.005 19 Q CA -1.674 53.839 55.803 -0.484 0.000 0.771 19 Q CB 1.418 29.591 28.738 -0.941 0.000 1.486 19 Q HN -0.075 nan 8.270 nan 0.000 0.422 20 P HA 0.038 nan 4.420 nan 0.000 0.245 20 P C -0.634 176.615 177.300 -0.085 0.000 1.212 20 P CA 0.355 63.387 63.100 -0.112 0.000 0.774 20 P CB 0.492 32.147 31.700 -0.075 0.000 0.999 21 R N 0.378 120.824 120.500 -0.090 0.000 2.338 21 R HA 0.531 4.871 4.340 -0.000 0.000 0.317 21 R C 0.672 176.937 176.300 -0.057 0.000 0.968 21 R CA -0.523 55.545 56.100 -0.054 0.000 0.849 21 R CB 1.390 31.672 30.300 -0.029 0.000 1.128 21 R HN -0.023 nan 8.270 nan 0.000 0.448 22 G N 0.257 109.030 108.800 -0.045 0.000 2.442 22 G HA2 0.415 4.375 3.960 -0.000 0.000 0.249 22 G HA3 0.415 4.375 3.960 -0.000 0.000 0.249 22 G C 0.706 175.591 174.900 -0.025 0.000 1.263 22 G CA 0.504 45.579 45.100 -0.043 0.000 0.846 22 G HN 0.719 nan 8.290 nan 0.000 0.555 23 G N -0.272 108.515 108.800 -0.022 0.000 3.288 23 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.195 23 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.195 23 G C 1.459 176.361 174.900 0.005 0.000 1.093 23 G CA 0.769 45.867 45.100 -0.004 0.000 0.852 23 G HN 1.522 nan 8.290 nan 0.000 0.453 24 V N 1.845 121.759 119.914 -0.000 0.000 2.546 24 V HA -0.152 3.968 4.120 -0.000 0.000 0.254 24 V C 2.699 178.816 176.094 0.037 0.000 1.076 24 V CA 2.722 65.034 62.300 0.020 0.000 1.087 24 V CB -0.814 31.021 31.823 0.019 0.000 0.674 24 V HN 0.733 nan 8.190 nan 0.000 0.470 25 E N 2.212 122.429 120.200 0.027 0.000 2.153 25 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 25 E C 1.846 178.491 176.600 0.074 0.000 0.988 25 E CA 1.613 58.056 56.400 0.071 0.000 0.811 25 E CB -0.507 29.230 29.700 0.062 0.000 0.746 25 E HN 0.686 nan 8.360 nan 0.000 0.466 26 K N 0.818 121.246 120.400 0.047 0.000 2.504 26 K HA 0.039 4.359 4.320 -0.000 0.000 0.195 26 K C 2.022 178.646 176.600 0.041 0.000 1.036 26 K CA 0.506 56.817 56.287 0.041 0.000 0.984 26 K CB -0.190 32.326 32.500 0.027 0.000 0.788 26 K HN 0.291 nan 8.250 nan 0.000 0.488 27 G N 3.084 111.912 108.800 0.048 0.000 2.586 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 27 G C -1.014 173.912 174.900 0.042 0.000 1.216 27 G CA 0.727 45.853 45.100 0.043 0.000 0.786 27 G HN 0.215 nan 8.290 nan 0.000 0.583 28 P HA -0.137 nan 4.420 nan 0.000 0.216 28 P C 2.266 179.588 177.300 0.037 0.000 1.157 28 P CA 2.286 65.417 63.100 0.051 0.000 0.880 28 P CB -0.219 31.524 31.700 0.071 0.000 0.791 29 A N -0.033 122.809 122.820 0.036 0.000 1.873 29 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 29 A C 2.370 179.967 177.584 0.020 0.000 1.193 29 A CA 2.625 54.677 52.037 0.026 0.000 0.629 29 A CB -1.742 17.273 19.000 0.026 0.000 0.826 29 A HN 0.201 nan 8.150 nan 0.000 0.447 30 A N -0.415 122.418 122.820 0.021 0.000 1.892 30 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 30 A C 2.230 179.822 177.584 0.013 0.000 1.188 30 A CA 1.744 53.791 52.037 0.016 0.000 0.631 30 A CB -0.732 18.278 19.000 0.017 0.000 0.822 30 A HN 0.503 nan 8.150 nan 0.000 0.447 31 L N -1.309 119.922 121.223 0.014 0.000 2.046 31 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 31 L C 2.953 179.829 176.870 0.009 0.000 1.077 31 L CA 1.465 56.310 54.840 0.009 0.000 0.747 31 L CB -0.504 41.559 42.059 0.008 0.000 0.896 31 L HN 0.377 nan 8.230 nan 0.000 0.432 32 R N 0.127 120.634 120.500 0.012 0.000 2.073 32 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 32 R C 2.304 178.609 176.300 0.007 0.000 1.134 32 R CA 1.277 57.383 56.100 0.010 0.000 0.952 32 R CB -0.323 29.984 30.300 0.012 0.000 0.850 32 R HN 0.058 nan 8.270 nan 0.000 0.433 33 K N 1.104 121.509 120.400 0.009 0.000 2.211 33 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 33 K C 1.499 178.103 176.600 0.006 0.000 1.047 33 K CA 1.529 57.820 56.287 0.007 0.000 0.935 33 K CB -0.203 32.302 32.500 0.008 0.000 0.728 33 K HN 0.199 nan 8.250 nan 0.000 0.452 34 A N -0.506 122.318 122.820 0.007 0.000 2.235 34 A HA 0.285 4.605 4.320 -0.000 0.000 0.208 34 A C 1.110 178.697 177.584 0.006 0.000 1.172 34 A CA 0.624 52.665 52.037 0.006 0.000 0.786 34 A CB -0.668 18.336 19.000 0.007 0.000 0.804 34 A HN 0.474 nan 8.150 nan 0.000 0.479 35 G N -0.952 107.851 108.800 0.005 0.000 2.212 35 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.255 35 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.255 35 G C 0.568 175.470 174.900 0.003 0.000 1.062 35 G CA 0.429 45.531 45.100 0.004 0.000 0.815 35 G HN 0.882 nan 8.290 nan 0.000 0.497 36 L N 0.158 121.382 121.223 0.002 0.000 2.005 36 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 36 L C 2.769 179.636 176.870 -0.005 0.000 1.072 36 L CA 2.755 57.596 54.840 0.002 0.000 0.744 36 L CB -1.015 41.046 42.059 0.003 0.000 0.895 36 L HN 0.344 nan 8.230 nan 0.000 0.433 37 V N 0.292 120.202 119.914 -0.008 0.000 2.219 37 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 37 V C 2.625 178.710 176.094 -0.015 0.000 1.053 37 V CA 2.091 64.381 62.300 -0.017 0.000 1.009 37 V CB -0.949 30.867 31.823 -0.012 0.000 0.636 37 V HN 0.436 nan 8.190 nan 0.000 0.445 38 E N 0.472 120.668 120.200 -0.007 0.000 2.048 38 E HA -0.259 4.091 4.350 -0.000 0.000 0.202 38 E C 2.147 178.747 176.600 -0.000 0.000 1.021 38 E CA 1.773 58.171 56.400 -0.003 0.000 0.825 38 E CB -0.463 29.238 29.700 0.001 0.000 0.756 38 E HN 0.570 nan 8.360 nan 0.000 0.454 39 K N 0.172 120.574 120.400 0.002 0.000 2.032 39 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 39 K C 2.297 178.901 176.600 0.007 0.000 1.048 39 K CA 1.264 57.555 56.287 0.007 0.000 0.927 39 K CB -0.408 32.097 32.500 0.009 0.000 0.712 39 K HN 0.079 nan 8.250 nan 0.000 0.441 40 L N 1.317 122.536 121.223 -0.006 0.000 2.043 40 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 40 L C 2.338 179.198 176.870 -0.017 0.000 1.075 40 L CA 1.547 56.370 54.840 -0.028 0.000 0.752 40 L CB -0.350 41.656 42.059 -0.088 0.000 0.891 40 L HN 0.200 nan 8.230 nan 0.000 0.432 41 K N -0.102 120.290 120.400 -0.013 0.000 2.063 41 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 41 K C 1.799 178.411 176.600 0.020 0.000 1.048 41 K CA 1.504 57.792 56.287 0.001 0.000 0.928 41 K CB -0.199 32.300 32.500 -0.002 0.000 0.713 41 K HN 0.390 nan 8.250 nan 0.000 0.442 42 E N 0.822 121.035 120.200 0.021 0.000 2.455 42 E HA -0.107 4.243 4.350 -0.000 0.000 0.202 42 E C 0.733 177.359 176.600 0.044 0.000 1.045 42 E CA 0.872 57.289 56.400 0.029 0.000 0.872 42 E CB -0.241 29.474 29.700 0.025 0.000 0.792 42 E HN 0.440 nan 8.360 nan 0.000 0.542 43 T N -1.287 113.305 114.554 0.064 0.000 2.788 43 T HA 0.047 4.397 4.350 -0.000 0.000 0.280 43 T C 1.050 175.824 174.700 0.123 0.000 0.984 43 T CA -0.553 61.617 62.100 0.115 0.000 0.972 43 T CB 1.318 70.301 68.868 0.192 0.000 1.039 43 T HN 0.160 nan 8.240 nan 0.000 0.530 44 E N -0.733 119.548 120.200 0.136 0.000 2.515 44 E HA -0.041 4.309 4.350 -0.000 0.000 0.201 44 E C -0.717 175.848 176.600 -0.059 0.000 1.071 44 E CA 0.181 56.590 56.400 0.016 0.000 0.880 44 E CB -0.354 29.318 29.700 -0.046 0.000 0.828 44 E HN 0.673 nan 8.360 nan 0.000 0.540 45 Y N 0.819 121.119 120.300 -0.001 0.000 2.419 45 Y HA 0.296 4.846 4.550 -0.000 0.000 0.328 45 Y C 0.545 176.409 175.900 -0.059 0.000 1.162 45 Y CA -1.223 56.856 58.100 -0.035 0.000 1.174 45 Y CB 1.026 39.427 38.460 -0.098 0.000 1.228 45 Y HN -0.089 nan 8.280 nan 0.000 0.473 46 N N 1.319 120.084 118.700 0.108 0.000 2.434 46 N HA 0.399 5.139 4.740 -0.000 0.000 0.272 46 N C -1.435 174.085 175.510 0.016 0.000 1.040 46 N CA -0.029 53.045 53.050 0.040 0.000 0.956 46 N CB 1.378 39.879 38.487 0.023 0.000 1.108 46 N HN 0.300 nan 8.380 nan 0.000 0.481 47 V N 2.486 122.392 119.914 -0.014 0.000 2.715 47 V HA 0.586 4.706 4.120 -0.000 0.000 0.310 47 V C 0.182 176.259 176.094 -0.029 0.000 1.054 47 V CA -0.920 61.350 62.300 -0.050 0.000 0.928 47 V CB 2.342 34.118 31.823 -0.078 0.000 1.007 47 V HN 0.563 nan 8.190 nan 0.000 0.437 48 R N 1.750 122.233 120.500 -0.028 0.000 2.515 48 R HA 0.308 4.648 4.340 -0.000 0.000 0.291 48 R C -1.781 174.523 176.300 0.007 0.000 1.046 48 R CA -0.512 55.585 56.100 -0.006 0.000 0.914 48 R CB 1.877 32.182 30.300 0.008 0.000 1.191 48 R HN 0.897 nan 8.270 nan 0.000 0.435 49 D N 2.153 122.557 120.400 0.007 0.000 2.277 49 D HA 0.015 4.655 4.640 -0.000 0.000 0.249 49 D C 0.059 176.391 176.300 0.052 0.000 1.134 49 D CA 0.113 54.128 54.000 0.025 0.000 0.863 49 D CB 0.890 41.694 40.800 0.007 0.000 1.143 49 D HN 0.614 nan 8.370 nan 0.000 0.458 50 H N 3.440 122.498 119.070 -0.019 0.000 2.517 50 H HA 0.228 4.784 4.556 -0.000 0.000 0.282 50 H C 0.732 176.045 175.328 -0.025 0.000 1.023 50 H CA 0.803 56.839 56.048 -0.020 0.000 1.169 50 H CB -0.111 29.642 29.762 -0.015 0.000 1.454 50 H HN 0.695 nan 8.280 nan 0.000 0.556 51 G N 1.179 110.024 108.800 0.074 0.000 2.877 51 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.279 51 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.279 51 G C -0.948 173.998 174.900 0.075 0.000 1.431 51 G CA -0.135 44.988 45.100 0.038 0.000 0.883 51 G HN 0.446 nan 8.290 nan 0.000 0.547 52 D N 0.746 121.160 120.400 0.024 0.000 2.313 52 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 52 D C 1.341 177.591 176.300 -0.083 0.000 1.142 52 D CA -0.161 53.840 54.000 0.003 0.000 0.847 52 D CB 0.924 41.727 40.800 0.006 0.000 1.082 52 D HN 0.509 nan 8.370 nan 0.000 0.480 53 L N 1.099 122.230 121.223 -0.153 0.000 2.499 53 L HA 0.161 4.501 4.340 -0.000 0.000 0.281 53 L C 0.837 177.319 176.870 -0.646 0.000 1.234 53 L CA -0.054 54.558 54.840 -0.379 0.000 0.839 53 L CB 0.155 41.913 42.059 -0.502 0.000 1.104 53 L HN 0.321 nan 8.230 nan 0.000 0.500 54 A N 2.891 125.376 122.820 -0.558 0.000 2.258 54 A HA 0.660 4.980 4.320 -0.000 0.000 0.316 54 A C -0.916 176.372 177.584 -0.493 0.000 1.279 54 A CA -0.430 51.350 52.037 -0.428 0.000 0.876 54 A CB 0.150 19.038 19.000 -0.187 0.000 1.170 54 A HN 0.418 nan 8.150 nan 0.000 0.520 55 F N 2.677 122.653 119.950 0.042 0.000 2.405 55 F HA 0.397 4.924 4.527 -0.000 0.000 0.355 55 F C 0.704 176.529 175.800 0.041 0.000 1.121 55 F CA -0.875 57.143 58.000 0.030 0.000 1.112 55 F CB 1.465 40.516 39.000 0.084 0.000 1.126 55 F HN 0.439 nan 8.300 nan 0.000 0.481 56 V N 0.299 120.312 119.914 0.166 0.000 2.508 56 V HA 0.222 4.342 4.120 -0.000 0.000 0.281 56 V C 0.100 176.269 176.094 0.125 0.000 1.041 56 V CA -0.659 61.703 62.300 0.102 0.000 1.016 56 V CB 0.831 32.682 31.823 0.047 0.000 0.984 56 V HN 0.612 nan 8.190 nan 0.000 0.478 57 D N 3.763 124.232 120.400 0.115 0.000 2.325 57 D HA 0.224 4.864 4.640 -0.000 0.000 0.251 57 D C -0.172 176.175 176.300 0.078 0.000 1.196 57 D CA -0.069 54.000 54.000 0.114 0.000 0.866 57 D CB 1.814 42.676 40.800 0.103 0.000 1.101 57 D HN 0.541 nan 8.370 nan 0.000 0.476 58 V N 7.582 127.541 119.914 0.075 0.000 2.390 58 V HA 0.083 4.203 4.120 -0.000 0.000 0.260 58 V C -1.556 174.571 176.094 0.056 0.000 1.043 58 V CA -1.072 61.261 62.300 0.055 0.000 1.047 58 V CB 0.289 32.141 31.823 0.048 0.000 1.066 58 V HN 0.459 nan 8.190 nan 0.000 0.481 59 P HA -0.009 nan 4.420 nan 0.000 0.266 59 P C 0.247 177.575 177.300 0.046 0.000 1.195 59 P CA 0.092 63.218 63.100 0.044 0.000 0.768 59 P CB 0.247 31.968 31.700 0.036 0.000 0.838 60 N N 0.736 119.463 118.700 0.046 0.000 2.696 60 N HA -0.204 4.536 4.740 -0.000 0.000 0.256 60 N C -0.804 174.742 175.510 0.061 0.000 1.031 60 N CA 0.606 53.685 53.050 0.049 0.000 0.730 60 N CB -1.569 36.944 38.487 0.043 0.000 0.894 60 N HN 0.402 nan 8.380 nan 0.000 0.544 61 D N 0.474 120.915 120.400 0.068 0.000 2.468 61 D HA 0.223 4.863 4.640 -0.000 0.000 0.218 61 D C -0.568 175.789 176.300 0.095 0.000 1.155 61 D CA -0.016 54.035 54.000 0.086 0.000 0.924 61 D CB 0.060 40.914 40.800 0.091 0.000 1.029 61 D HN 0.308 nan 8.370 nan 0.000 0.515 62 S N 3.616 119.377 115.700 0.102 0.000 2.564 62 S HA 0.274 4.744 4.470 -0.000 0.000 0.278 62 S C -2.246 172.439 174.600 0.141 0.000 1.333 62 S CA -1.056 57.206 58.200 0.104 0.000 1.048 62 S CB 1.030 64.288 63.200 0.097 0.000 0.900 62 S HN 0.378 nan 8.310 nan 0.000 0.505 63 P HA 0.100 nan 4.420 nan 0.000 0.268 63 P C -0.513 176.893 177.300 0.177 0.000 1.282 63 P CA -0.239 62.948 63.100 0.144 0.000 0.880 63 P CB -0.277 31.477 31.700 0.090 0.000 0.971 64 F N 5.029 125.037 119.950 0.097 0.000 2.484 64 F HA -0.076 4.451 4.527 -0.000 0.000 0.355 64 F C 1.474 177.322 175.800 0.080 0.000 1.170 64 F CA 0.870 58.929 58.000 0.098 0.000 1.025 64 F CB -0.620 38.462 39.000 0.137 0.000 1.107 64 F HN 0.526 nan 8.300 nan 0.000 0.589 65 Q N 2.515 122.159 119.800 -0.260 0.000 2.024 65 Q HA -0.386 3.954 4.340 -0.000 0.000 0.378 65 Q C 1.340 177.314 176.000 -0.044 0.000 0.665 65 Q CA 2.333 58.007 55.803 -0.216 0.000 0.962 65 Q CB -1.408 27.133 28.738 -0.328 0.000 2.463 65 Q HN 0.720 nan 8.270 nan 0.000 0.806 66 I N 0.398 120.972 120.570 0.006 0.000 2.810 66 I HA -0.003 4.167 4.170 -0.000 0.000 0.262 66 I C 0.556 176.732 176.117 0.099 0.000 1.131 66 I CA 0.279 61.606 61.300 0.046 0.000 1.453 66 I CB 0.589 38.610 38.000 0.034 0.000 1.161 66 I HN 0.147 nan 8.210 nan 0.000 0.444 67 V N 3.142 123.156 119.914 0.167 0.000 2.752 67 V HA -0.163 3.957 4.120 -0.000 0.000 0.306 67 V C 0.139 176.346 176.094 0.187 0.000 1.099 67 V CA 0.755 63.175 62.300 0.200 0.000 1.240 67 V CB -0.497 31.506 31.823 0.300 0.000 0.887 67 V HN 0.260 nan 8.190 nan 0.000 0.499 68 K N 3.572 124.060 120.400 0.147 0.000 2.156 68 K HA 0.411 4.730 4.320 -0.000 0.000 0.250 68 K C 0.461 177.150 176.600 0.149 0.000 0.955 68 K CA -0.892 55.471 56.287 0.126 0.000 0.855 68 K CB 0.728 33.272 32.500 0.073 0.000 1.101 68 K HN 0.663 nan 8.250 nan 0.000 0.434 69 N N 1.492 120.276 118.700 0.140 0.000 2.707 69 N HA -0.147 4.593 4.740 -0.000 0.000 0.253 69 N C -1.854 173.785 175.510 0.215 0.000 0.998 69 N CA 0.438 53.580 53.050 0.154 0.000 0.751 69 N CB -0.816 37.746 38.487 0.125 0.000 0.920 69 N HN 0.562 nan 8.380 nan 0.000 0.539 70 P HA -0.178 nan 4.420 nan 0.000 0.216 70 P C 1.270 178.699 177.300 0.216 0.000 1.153 70 P CA 1.288 64.613 63.100 0.375 0.000 0.848 70 P CB 0.145 32.062 31.700 0.361 0.000 0.787 71 R N -0.004 120.568 120.500 0.120 0.000 2.075 71 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 71 R C 2.723 179.010 176.300 -0.022 0.000 1.126 71 R CA 1.532 57.642 56.100 0.017 0.000 0.963 71 R CB -0.920 29.410 30.300 0.050 0.000 0.858 71 R HN 0.202 nan 8.270 nan 0.000 0.435 72 S N 0.632 116.370 115.700 0.064 0.000 2.356 72 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 72 S C 2.189 176.791 174.600 0.005 0.000 1.032 72 S CA 1.397 59.655 58.200 0.098 0.000 1.005 72 S CB -0.219 63.113 63.200 0.221 0.000 0.867 72 S HN 0.067 nan 8.310 nan 0.000 0.449 73 V N 1.724 121.691 119.914 0.088 0.000 2.295 73 V HA -0.131 3.988 4.120 -0.000 0.000 0.246 73 V C 2.667 178.560 176.094 -0.335 0.000 1.049 73 V CA 1.967 64.249 62.300 -0.029 0.000 1.024 73 V CB -1.560 30.461 31.823 0.331 0.000 0.648 73 V HN 0.588 nan 8.190 nan 0.000 0.447 74 G N -0.136 108.272 108.800 -0.654 0.000 2.422 74 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 74 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 74 G C 1.606 176.320 174.900 -0.310 0.000 1.146 74 G CA 1.205 45.768 45.100 -0.895 0.000 0.769 74 G HN 0.468 nan 8.290 nan 0.000 0.547 75 K N 1.215 121.429 120.400 -0.310 0.000 2.062 75 K HA 0.226 4.546 4.320 -0.000 0.000 0.205 75 K C 2.669 179.081 176.600 -0.312 0.000 1.051 75 K CA 1.469 57.582 56.287 -0.291 0.000 0.941 75 K CB -0.750 31.650 32.500 -0.167 0.000 0.719 75 K HN 0.143 nan 8.250 nan 0.000 0.440 76 A N 1.162 123.749 122.820 -0.388 0.000 1.902 76 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 76 A C 2.024 179.355 177.584 -0.422 0.000 1.181 76 A CA 1.863 53.580 52.037 -0.533 0.000 0.623 76 A CB -0.712 17.386 19.000 -1.504 0.000 0.818 76 A HN 0.426 nan 8.150 nan 0.000 0.443 77 N N -0.566 117.909 118.700 -0.374 0.000 2.142 77 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 77 N C 1.807 177.141 175.510 -0.292 0.000 1.023 77 N CA 1.487 54.470 53.050 -0.111 0.000 0.852 77 N CB -0.316 38.309 38.487 0.231 0.000 0.998 77 N HN 0.763 nan 8.380 nan 0.000 0.424 78 E N 1.101 120.802 120.200 -0.832 0.000 2.160 78 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 78 E C 1.900 178.082 176.600 -0.696 0.000 0.991 78 E CA 1.010 56.435 56.400 -1.625 0.000 0.810 78 E CB 0.044 28.655 29.700 -1.815 0.000 0.742 78 E HN 0.360 nan 8.360 nan 0.000 0.466 79 Q N -0.032 119.536 119.800 -0.386 0.000 2.172 79 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 79 Q C 2.215 178.165 176.000 -0.083 0.000 0.964 79 Q CA 0.963 56.664 55.803 -0.170 0.000 0.855 79 Q CB 0.038 28.760 28.738 -0.027 0.000 0.918 79 Q HN 0.335 nan 8.270 nan 0.000 0.444 80 L N 0.470 121.668 121.223 -0.041 0.000 2.034 80 L HA 0.063 4.403 4.340 -0.000 0.000 0.203 80 L C 2.263 179.134 176.870 0.002 0.000 1.074 80 L CA 2.108 56.963 54.840 0.024 0.000 0.748 80 L CB -1.007 41.099 42.059 0.079 0.000 0.905 80 L HN 0.182 nan 8.230 nan 0.000 0.439 81 A N -0.171 122.657 122.820 0.012 0.000 1.958 81 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 81 A C 2.410 180.010 177.584 0.026 0.000 1.178 81 A CA 2.303 54.390 52.037 0.084 0.000 0.642 81 A CB -1.276 17.857 19.000 0.221 0.000 0.816 81 A HN 0.651 nan 8.150 nan 0.000 0.453 82 A N -0.641 122.147 122.820 -0.053 0.000 1.841 82 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 82 A C 2.208 179.772 177.584 -0.033 0.000 1.195 82 A CA 1.814 53.821 52.037 -0.049 0.000 0.611 82 A CB -1.151 17.794 19.000 -0.093 0.000 0.835 82 A HN 0.519 nan 8.150 nan 0.000 0.443 83 V N -0.081 119.800 119.914 -0.055 0.000 2.324 83 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 83 V C 2.555 178.590 176.094 -0.098 0.000 1.060 83 V CA 2.074 64.314 62.300 -0.099 0.000 1.042 83 V CB -1.017 30.703 31.823 -0.172 0.000 0.650 83 V HN 0.366 nan 8.190 nan 0.000 0.450 84 V N 0.316 120.202 119.914 -0.048 0.000 2.244 84 V HA -0.242 3.878 4.120 -0.000 0.000 0.244 84 V C 2.775 178.875 176.094 0.010 0.000 1.042 84 V CA 2.042 64.331 62.300 -0.018 0.000 1.006 84 V CB -1.306 30.539 31.823 0.036 0.000 0.641 84 V HN 0.548 nan 8.190 nan 0.000 0.446 85 A N -0.197 122.646 122.820 0.039 0.000 1.958 85 A HA -0.334 3.986 4.320 -0.000 0.000 0.221 85 A C 2.158 179.764 177.584 0.036 0.000 1.178 85 A CA 2.435 54.507 52.037 0.057 0.000 0.642 85 A CB -0.604 18.432 19.000 0.060 0.000 0.816 85 A HN 0.603 nan 8.150 nan 0.000 0.453 86 E N -0.141 120.069 120.200 0.016 0.000 2.038 86 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 86 E C 2.211 178.824 176.600 0.022 0.000 1.000 86 E CA 2.369 58.779 56.400 0.016 0.000 0.803 86 E CB -0.460 29.246 29.700 0.011 0.000 0.750 86 E HN 0.705 nan 8.360 nan 0.000 0.448 87 T N -0.733 113.827 114.554 0.009 0.000 2.821 87 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 87 T C 1.798 176.520 174.700 0.037 0.000 1.046 87 T CA 0.890 63.001 62.100 0.018 0.000 1.139 87 T CB -0.259 68.603 68.868 -0.009 0.000 0.871 87 T HN 0.041 nan 8.240 nan 0.000 0.454 88 Q N 1.345 121.171 119.800 0.043 0.000 2.096 88 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 88 Q C 2.368 178.432 176.000 0.107 0.000 0.982 88 Q CA 1.468 57.330 55.803 0.099 0.000 0.850 88 Q CB -0.418 28.407 28.738 0.146 0.000 0.901 88 Q HN 0.627 nan 8.270 nan 0.000 0.422 89 K N 0.771 121.207 120.400 0.060 0.000 2.034 89 K HA -0.181 4.139 4.320 -0.000 0.000 0.214 89 K C 1.420 178.046 176.600 0.043 0.000 1.051 89 K CA 1.569 57.876 56.287 0.033 0.000 0.931 89 K CB -0.081 32.433 32.500 0.023 0.000 0.715 89 K HN 0.186 nan 8.250 nan 0.000 0.446 90 N N 0.012 118.739 118.700 0.046 0.000 2.585 90 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 90 N C 0.865 176.410 175.510 0.058 0.000 1.102 90 N CA 1.337 54.414 53.050 0.045 0.000 0.920 90 N CB 0.031 38.542 38.487 0.041 0.000 0.963 90 N HN 0.560 nan 8.380 nan 0.000 0.447 91 G N 0.929 109.780 108.800 0.084 0.000 2.171 91 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.238 91 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.238 91 G C 0.162 175.119 174.900 0.095 0.000 1.039 91 G CA 0.627 45.792 45.100 0.108 0.000 0.759 91 G HN 0.558 nan 8.290 nan 0.000 0.501 92 T N -1.635 112.967 114.554 0.081 0.000 2.918 92 T HA 0.744 5.094 4.350 -0.000 0.000 0.286 92 T C 0.393 175.126 174.700 0.055 0.000 1.026 92 T CA -1.043 61.096 62.100 0.065 0.000 1.031 92 T CB 2.006 70.900 68.868 0.042 0.000 1.046 92 T HN 0.529 nan 8.240 nan 0.000 0.479 93 I N 3.563 124.168 120.570 0.057 0.000 2.396 93 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 93 I C 0.954 177.080 176.117 0.014 0.000 1.056 93 I CA -0.534 60.800 61.300 0.056 0.000 1.365 93 I CB 0.988 39.069 38.000 0.136 0.000 1.407 93 I HN 0.832 nan 8.210 nan 0.000 0.509 94 S N 6.039 121.731 115.700 -0.013 0.000 2.545 94 S HA 0.528 4.998 4.470 -0.000 0.000 0.275 94 S C -0.379 174.251 174.600 0.049 0.000 1.299 94 S CA -0.743 57.451 58.200 -0.011 0.000 1.048 94 S CB 1.582 64.751 63.200 -0.052 0.000 0.938 94 S HN 0.354 nan 8.310 nan 0.000 0.496 95 V N 3.858 123.801 119.914 0.049 0.000 2.340 95 V HA 0.267 4.387 4.120 -0.000 0.000 0.277 95 V C -0.452 175.679 176.094 0.061 0.000 1.017 95 V CA -0.774 61.577 62.300 0.086 0.000 0.820 95 V CB 1.301 33.181 31.823 0.095 0.000 1.028 95 V HN 0.850 nan 8.190 nan 0.000 0.436 96 V N 6.483 126.441 119.914 0.073 0.000 2.408 96 V HA 0.342 4.462 4.120 -0.000 0.000 0.267 96 V C 0.176 176.314 176.094 0.072 0.000 1.047 96 V CA -0.239 62.109 62.300 0.080 0.000 0.937 96 V CB 1.135 33.026 31.823 0.114 0.000 0.999 96 V HN 0.605 nan 8.190 nan 0.000 0.472 97 L N 5.547 126.813 121.223 0.070 0.000 2.265 97 L HA 0.764 5.104 4.340 -0.000 0.000 0.288 97 L C 0.804 177.729 176.870 0.093 0.000 1.058 97 L CA 0.124 55.001 54.840 0.061 0.000 0.809 97 L CB 0.955 43.046 42.059 0.052 0.000 1.179 97 L HN 0.756 nan 8.230 nan 0.000 0.429 98 G N 1.451 110.304 108.800 0.090 0.000 3.086 98 G HA2 0.646 4.606 3.960 -0.000 0.000 0.282 98 G HA3 0.646 4.606 3.960 -0.000 0.000 0.282 98 G C -0.021 174.952 174.900 0.121 0.000 1.343 98 G CA 0.088 45.267 45.100 0.132 0.000 0.895 98 G HN 0.618 nan 8.290 nan 0.000 0.557 99 G N -0.621 108.273 108.800 0.156 0.000 2.992 99 G HA2 0.411 4.371 3.960 -0.000 0.000 0.195 99 G HA3 0.411 4.371 3.960 -0.000 0.000 0.195 99 G C 0.029 175.004 174.900 0.126 0.000 2.032 99 G CA 0.735 45.908 45.100 0.123 0.000 0.831 99 G HN 0.861 nan 8.290 nan 0.000 0.647 100 D N -2.425 118.065 120.400 0.151 0.000 2.354 100 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 100 D C 0.834 177.311 176.300 0.296 0.000 1.138 100 D CA -0.460 53.664 54.000 0.208 0.000 0.958 100 D CB 0.772 41.682 40.800 0.183 0.000 1.144 100 D HN 0.459 nan 8.370 nan 0.000 0.458 101 H N -0.896 118.307 119.070 0.221 0.000 2.561 101 H HA -0.096 4.460 4.556 -0.000 0.000 0.278 101 H C 1.582 177.063 175.328 0.256 0.000 1.014 101 H CA 0.610 56.782 56.048 0.206 0.000 1.211 101 H CB 0.410 30.296 29.762 0.207 0.000 1.365 101 H HN 0.507 nan 8.280 nan 0.000 0.594 102 S N -0.177 115.745 115.700 0.369 0.000 2.447 102 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 102 S C 1.882 176.619 174.600 0.228 0.000 1.006 102 S CA 0.563 58.922 58.200 0.266 0.000 0.957 102 S CB -0.074 63.290 63.200 0.273 0.000 0.773 102 S HN 0.315 nan 8.310 nan 0.000 0.507 103 M N 1.561 121.306 119.600 0.242 0.000 2.700 103 M HA 0.245 4.725 4.480 -0.000 0.000 0.249 103 M C 2.279 178.710 176.300 0.219 0.000 1.082 103 M CA 0.643 56.042 55.300 0.164 0.000 1.077 103 M CB -1.813 30.872 32.600 0.142 0.000 1.477 103 M HN 0.576 nan 8.290 nan 0.000 0.529 104 A N 0.920 123.914 122.820 0.290 0.000 1.933 104 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 104 A C 2.213 179.969 177.584 0.286 0.000 1.175 104 A CA 1.071 53.310 52.037 0.338 0.000 0.628 104 A CB -0.582 18.671 19.000 0.423 0.000 0.814 104 A HN 0.440 nan 8.150 nan 0.000 0.444 105 I N -0.275 120.437 120.570 0.236 0.000 2.068 105 I HA -0.322 3.848 4.170 -0.000 0.000 0.238 105 I C 2.781 179.045 176.117 0.245 0.000 1.046 105 I CA 1.574 62.994 61.300 0.199 0.000 1.306 105 I CB -1.066 37.030 38.000 0.159 0.000 1.023 105 I HN 0.406 nan 8.210 nan 0.000 0.399 106 G N -0.268 108.707 108.800 0.292 0.000 2.480 106 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.216 106 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.216 106 G C 1.767 176.804 174.900 0.228 0.000 1.200 106 G CA 1.245 46.538 45.100 0.321 0.000 0.782 106 G HN 0.421 nan 8.290 nan 0.000 0.554 107 S N 0.204 116.024 115.700 0.200 0.000 2.380 107 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 107 S C 2.396 177.079 174.600 0.138 0.000 1.043 107 S CA 1.650 59.966 58.200 0.194 0.000 1.038 107 S CB -0.294 63.066 63.200 0.266 0.000 0.872 107 S HN 0.390 nan 8.310 nan 0.000 0.456 108 I N 0.254 120.872 120.570 0.081 0.000 2.339 108 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 108 I C 2.659 178.806 176.117 0.050 0.000 1.096 108 I CA 0.817 62.065 61.300 -0.087 0.000 1.408 108 I CB -0.616 37.349 38.000 -0.058 0.000 1.092 108 I HN 0.245 nan 8.210 nan 0.000 0.423 109 S N 1.132 116.909 115.700 0.127 0.000 2.359 109 S HA -0.201 4.268 4.470 -0.000 0.000 0.223 109 S C 2.153 176.858 174.600 0.175 0.000 1.039 109 S CA 1.786 60.081 58.200 0.158 0.000 1.042 109 S CB -0.939 62.412 63.200 0.251 0.000 0.915 109 S HN 0.646 nan 8.310 nan 0.000 0.439 110 G N 0.116 109.034 108.800 0.196 0.000 2.440 110 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 110 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 110 G C 1.161 176.174 174.900 0.189 0.000 1.154 110 G CA 1.269 46.468 45.100 0.165 0.000 0.767 110 G HN 0.691 nan 8.290 nan 0.000 0.552 111 H N 0.419 119.528 119.070 0.065 0.000 2.357 111 H HA 0.066 4.622 4.556 -0.000 0.000 0.301 111 H C 2.853 178.241 175.328 0.100 0.000 1.082 111 H CA 0.826 56.924 56.048 0.083 0.000 1.342 111 H CB 0.117 29.886 29.762 0.011 0.000 1.389 111 H HN 0.362 nan 8.280 nan 0.000 0.511 112 A N 1.249 124.142 122.820 0.122 0.000 1.908 112 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 112 A C 2.366 179.994 177.584 0.073 0.000 1.181 112 A CA 1.438 53.502 52.037 0.045 0.000 0.627 112 A CB -0.517 18.499 19.000 0.028 0.000 0.818 112 A HN 0.444 nan 8.150 nan 0.000 0.445 113 R N -0.793 119.763 120.500 0.093 0.000 2.112 113 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 113 R C 1.913 178.232 176.300 0.032 0.000 1.137 113 R CA 1.918 58.059 56.100 0.068 0.000 0.944 113 R CB -0.627 29.723 30.300 0.083 0.000 0.857 113 R HN 0.427 nan 8.270 nan 0.000 0.435 114 V N -0.866 119.075 119.914 0.045 0.000 2.788 114 V HA -0.091 4.029 4.120 -0.000 0.000 0.251 114 V C 0.087 175.987 176.094 -0.325 0.000 1.068 114 V CA 1.232 63.471 62.300 -0.102 0.000 1.090 114 V CB -0.361 31.431 31.823 -0.053 0.000 0.710 114 V HN 0.354 nan 8.190 nan 0.000 0.467 115 H N -0.174 118.942 119.070 0.077 0.000 2.439 115 H HA 0.238 4.794 4.556 0.000 0.000 0.228 115 H C -1.922 173.390 175.328 -0.027 0.000 1.423 115 H CA -1.332 54.732 56.048 0.026 0.000 1.386 115 H CB 0.801 30.581 29.762 0.029 0.000 1.641 115 H HN 0.105 nan 8.280 nan 0.000 0.508 116 P HA -0.190 nan 4.420 nan 0.000 0.227 116 P C 0.400 177.713 177.300 0.021 0.000 1.145 116 P CA 1.220 64.336 63.100 0.026 0.000 0.769 116 P CB 0.473 32.183 31.700 0.016 0.000 0.769 117 D N -0.791 119.632 120.400 0.038 0.000 2.369 117 D HA 0.015 4.655 4.640 -0.000 0.000 0.211 117 D C 1.086 177.393 176.300 0.012 0.000 1.077 117 D CA -0.228 53.788 54.000 0.026 0.000 0.842 117 D CB -0.692 40.130 40.800 0.036 0.000 0.947 117 D HN 0.105 nan 8.370 nan 0.000 0.509 118 L N 1.414 122.630 121.223 -0.011 0.000 2.489 118 L HA 0.194 4.534 4.340 -0.000 0.000 0.285 118 L C 0.293 177.159 176.870 -0.008 0.000 1.259 118 L CA -1.491 53.319 54.840 -0.050 0.000 0.828 118 L CB -0.469 41.466 42.059 -0.208 0.000 1.094 118 L HN 0.234 nan 8.230 nan 0.000 0.524 119 C N -0.752 118.566 119.300 0.030 0.000 2.667 119 C HA 0.941 5.401 4.460 -0.000 0.000 0.323 119 C C -0.111 174.952 174.990 0.121 0.000 1.214 119 C CA -0.976 58.088 59.018 0.076 0.000 1.721 119 C CB 0.986 28.787 27.740 0.102 0.000 2.275 119 C HN 0.794 nan 8.230 nan 0.000 0.491 120 V N 2.316 122.313 119.914 0.139 0.000 2.444 120 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 120 V C -0.227 175.963 176.094 0.160 0.000 1.022 120 V CA -0.281 62.141 62.300 0.204 0.000 0.850 120 V CB 1.439 33.416 31.823 0.255 0.000 0.992 120 V HN 0.825 nan 8.190 nan 0.000 0.426 121 I N 4.594 125.251 120.570 0.145 0.000 2.306 121 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 121 I C -0.545 175.633 176.117 0.102 0.000 1.036 121 I CA -0.139 61.211 61.300 0.083 0.000 1.221 121 I CB 0.858 38.871 38.000 0.022 0.000 1.385 121 I HN 0.667 nan 8.210 nan 0.000 0.472 122 W N 8.750 129.988 121.300 -0.104 0.000 2.289 122 W HA 0.402 5.061 4.660 -0.001 0.000 0.342 122 W C -0.689 175.812 176.519 -0.030 0.000 0.958 122 W CA -0.707 56.602 57.345 -0.060 0.000 1.492 122 W CB 1.409 30.760 29.460 -0.181 0.000 1.336 122 W HN 0.225 nan 8.180 nan 0.000 0.371 123 V N 3.865 123.634 119.914 -0.241 0.000 2.368 123 V HA 0.459 4.579 4.120 -0.000 0.000 0.266 123 V C -0.393 175.500 176.094 -0.336 0.000 1.045 123 V CA -0.140 61.932 62.300 -0.380 0.000 0.899 123 V CB 1.179 32.421 31.823 -0.968 0.000 1.006 123 V HN 0.464 nan 8.190 nan 0.000 0.470 124 D N 3.588 123.990 120.400 0.003 0.000 2.639 124 D HA 0.609 5.249 4.640 -0.000 0.000 0.271 124 D C 0.331 176.662 176.300 0.052 0.000 1.254 124 D CA 0.009 54.078 54.000 0.116 0.000 0.810 124 D CB 2.488 43.576 40.800 0.480 0.000 1.351 124 D HN 0.540 nan 8.370 nan 0.000 0.427 125 A N 0.628 123.385 122.820 -0.106 0.000 2.195 125 A HA 0.230 4.550 4.320 -0.000 0.000 0.210 125 A C 0.123 177.410 177.584 -0.495 0.000 1.165 125 A CA 0.784 52.615 52.037 -0.344 0.000 0.806 125 A CB -0.299 18.401 19.000 -0.499 0.000 0.847 125 A HN 0.552 nan 8.150 nan 0.000 0.482 126 H N -2.876 116.242 119.070 0.079 0.000 2.812 126 H HA 0.475 5.031 4.556 0.000 0.000 0.355 126 H C 1.213 176.534 175.328 -0.013 0.000 1.207 126 H CA -0.006 56.044 56.048 0.004 0.000 1.217 126 H CB 1.053 30.825 29.762 0.017 0.000 1.874 126 H HN 0.072 nan 8.280 nan 0.000 0.581 127 T N -3.113 111.396 114.554 -0.075 0.000 3.044 127 T HA 0.006 4.356 4.350 -0.000 0.000 0.255 127 T C 0.060 174.678 174.700 -0.137 0.000 1.073 127 T CA 0.363 62.229 62.100 -0.390 0.000 1.125 127 T CB -0.151 68.365 68.868 -0.586 0.000 0.908 127 T HN 0.669 nan 8.240 nan 0.000 0.480 128 D N 0.532 120.907 120.400 -0.042 0.000 2.751 128 D HA -0.152 4.488 4.640 -0.000 0.000 0.233 128 D C 0.111 176.329 176.300 -0.137 0.000 1.149 128 D CA 0.416 54.379 54.000 -0.061 0.000 0.682 128 D CB -1.689 39.140 40.800 0.048 0.000 1.068 128 D HN 0.569 nan 8.370 nan 0.000 0.429 129 I N -0.641 119.848 120.570 -0.134 0.000 3.856 129 I HA 0.003 4.173 4.170 -0.000 0.000 0.330 129 I C 0.048 176.086 176.117 -0.131 0.000 1.546 129 I CA -0.280 60.939 61.300 -0.135 0.000 1.132 129 I CB 0.120 38.056 38.000 -0.107 0.000 1.157 129 I HN -0.136 nan 8.210 nan 0.000 0.440 130 N N 2.172 120.803 118.700 -0.115 0.000 2.513 130 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 130 N C 0.115 175.503 175.510 -0.202 0.000 1.180 130 N CA 0.332 53.311 53.050 -0.118 0.000 0.948 130 N CB 1.127 39.570 38.487 -0.074 0.000 1.083 130 N HN 0.243 nan 8.380 nan 0.000 0.455 131 T N -0.909 113.481 114.554 -0.273 0.000 2.918 131 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 131 T C -1.855 172.663 174.700 -0.304 0.000 1.001 131 T CA -1.797 59.973 62.100 -0.549 0.000 1.041 131 T CB 1.594 70.116 68.868 -0.576 0.000 1.028 131 T HN 0.141 nan 8.240 nan 0.000 0.511 132 P HA -0.018 nan 4.420 nan 0.000 0.223 132 P C 0.938 178.264 177.300 0.043 0.000 1.140 132 P CA 0.909 64.016 63.100 0.011 0.000 0.783 132 P CB -0.101 31.717 31.700 0.197 0.000 0.759 133 L N -2.354 118.866 121.223 -0.005 0.000 2.554 133 L HA 0.082 4.422 4.340 -0.000 0.000 0.225 133 L C 1.902 178.758 176.870 -0.023 0.000 1.104 133 L CA 1.240 56.087 54.840 0.011 0.000 0.866 133 L CB -0.653 41.427 42.059 0.034 0.000 1.047 133 L HN 0.093 nan 8.230 nan 0.000 0.468 134 T N -6.066 108.459 114.554 -0.048 0.000 2.990 134 T HA 0.034 4.384 4.350 -0.000 0.000 0.250 134 T C 1.002 175.682 174.700 -0.034 0.000 1.041 134 T CA -0.073 61.998 62.100 -0.047 0.000 1.010 134 T CB 0.027 68.859 68.868 -0.059 0.000 1.003 134 T HN -0.067 nan 8.240 nan 0.000 0.499 135 T N 2.065 116.604 114.554 -0.025 0.000 2.916 135 T HA 0.252 4.602 4.350 -0.000 0.000 0.303 135 T C 1.196 175.896 174.700 0.001 0.000 1.025 135 T CA -0.004 62.091 62.100 -0.008 0.000 1.142 135 T CB 0.681 69.557 68.868 0.014 0.000 0.947 135 T HN 0.282 nan 8.240 nan 0.000 0.544 136 S N 2.319 118.020 115.700 0.002 0.000 2.425 136 S HA 0.058 4.528 4.470 -0.000 0.000 0.225 136 S C 0.857 175.465 174.600 0.014 0.000 1.024 136 S CA 0.202 58.404 58.200 0.004 0.000 0.951 136 S CB 0.165 63.366 63.200 0.001 0.000 0.796 136 S HN 0.862 nan 8.310 nan 0.000 0.498 137 S N 0.212 115.928 115.700 0.025 0.000 2.473 137 S HA 0.611 5.081 4.470 -0.000 0.000 0.307 137 S C 0.897 175.527 174.600 0.050 0.000 1.094 137 S CA -0.525 57.696 58.200 0.035 0.000 1.070 137 S CB 1.575 64.800 63.200 0.042 0.000 1.019 137 S HN 0.187 nan 8.310 nan 0.000 0.480 138 G N 1.840 110.670 108.800 0.051 0.000 2.601 138 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 138 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 138 G C 0.265 175.214 174.900 0.083 0.000 1.132 138 G CA -0.112 45.033 45.100 0.074 0.000 0.761 138 G HN 0.737 nan 8.290 nan 0.000 0.550 139 N N 0.533 119.279 118.700 0.076 0.000 2.414 139 N HA 0.031 4.771 4.740 -0.000 0.000 0.268 139 N C 1.313 176.924 175.510 0.168 0.000 1.286 139 N CA 0.058 53.166 53.050 0.096 0.000 0.896 139 N CB 1.243 39.804 38.487 0.124 0.000 1.093 139 N HN 0.101 nan 8.380 nan 0.000 0.480 140 L N 1.751 123.056 121.223 0.136 0.000 2.291 140 L HA -0.122 4.218 4.340 -0.000 0.000 0.214 140 L C 1.948 178.923 176.870 0.174 0.000 1.120 140 L CA 0.717 55.619 54.840 0.104 0.000 0.799 140 L CB -0.348 41.757 42.059 0.077 0.000 0.925 140 L HN 0.749 nan 8.230 nan 0.000 0.446 141 H N -2.239 116.868 119.070 0.062 0.000 2.560 141 H HA -0.018 4.538 4.556 -0.000 0.000 0.283 141 H C 1.634 177.016 175.328 0.090 0.000 1.028 141 H CA 0.578 56.690 56.048 0.105 0.000 1.221 141 H CB -0.047 29.788 29.762 0.122 0.000 1.363 141 H HN 0.222 nan 8.280 nan 0.000 0.594 142 G N -0.121 108.722 108.800 0.072 0.000 3.324 142 G HA2 0.053 4.012 3.960 -0.000 0.000 0.251 142 G HA3 0.053 4.012 3.960 -0.000 0.000 0.251 142 G C 0.825 175.704 174.900 -0.035 0.000 1.072 142 G CA -0.271 44.774 45.100 -0.092 0.000 0.787 142 G HN 0.477 nan 8.290 nan 0.000 0.537 143 Q N -0.451 119.350 119.800 0.002 0.000 2.164 143 Q HA 0.094 4.434 4.340 -0.000 0.000 0.226 143 Q C -1.278 174.745 176.000 0.039 0.000 0.813 143 Q CA -0.845 54.961 55.803 0.006 0.000 0.978 143 Q CB 0.810 29.597 28.738 0.082 0.000 1.149 143 Q HN 0.193 nan 8.270 nan 0.000 0.489 144 P HA -0.264 nan 4.420 nan 0.000 0.219 144 P C 1.420 178.718 177.300 -0.003 0.000 1.161 144 P CA 1.530 64.635 63.100 0.008 0.000 0.909 144 P CB 0.053 31.810 31.700 0.096 0.000 0.793 145 V N -0.505 119.295 119.914 -0.189 0.000 2.490 145 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 145 V C 2.451 178.493 176.094 -0.087 0.000 1.061 145 V CA 2.047 64.202 62.300 -0.243 0.000 1.064 145 V CB -1.875 29.709 31.823 -0.399 0.000 0.670 145 V HN 0.134 nan 8.190 nan 0.000 0.461 146 A N -0.161 122.620 122.820 -0.065 0.000 1.933 146 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 146 A C 1.911 179.461 177.584 -0.056 0.000 1.175 146 A CA 1.753 53.699 52.037 -0.153 0.000 0.628 146 A CB -0.689 18.061 19.000 -0.416 0.000 0.814 146 A HN 0.497 nan 8.150 nan 0.000 0.444 147 F N -0.547 119.346 119.950 -0.095 0.000 2.748 147 F HA 0.148 4.675 4.527 -0.000 0.000 0.299 147 F C 1.643 177.434 175.800 -0.015 0.000 1.154 147 F CA 0.564 58.569 58.000 0.009 0.000 1.446 147 F CB -0.104 38.846 39.000 -0.083 0.000 1.112 147 F HN 0.097 nan 8.300 nan 0.000 0.584 148 L N -1.304 119.995 121.223 0.127 0.000 2.575 148 L HA 0.182 4.521 4.340 -0.000 0.000 0.228 148 L C 0.566 177.448 176.870 0.020 0.000 1.075 148 L CA 0.039 54.914 54.840 0.059 0.000 0.867 148 L CB 0.115 42.204 42.059 0.049 0.000 1.097 148 L HN -0.120 nan 8.230 nan 0.000 0.485 149 L N 0.952 122.180 121.223 0.008 0.000 2.367 149 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 149 L C 1.223 178.096 176.870 0.005 0.000 1.129 149 L CA 0.089 54.927 54.840 -0.004 0.000 0.839 149 L CB 1.269 43.318 42.059 -0.016 0.000 1.133 149 L HN 0.121 nan 8.230 nan 0.000 0.453 150 K N 1.934 122.332 120.400 -0.003 0.000 2.025 150 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 150 K C 1.465 178.060 176.600 -0.008 0.000 1.049 150 K CA 1.341 57.622 56.287 -0.010 0.000 0.933 150 K CB 0.081 32.574 32.500 -0.011 0.000 0.714 150 K HN 0.522 nan 8.250 nan 0.000 0.438 151 E N 0.640 120.837 120.200 -0.005 0.000 2.393 151 E HA -0.156 4.193 4.350 -0.000 0.000 0.201 151 E C 1.020 177.626 176.600 0.011 0.000 1.025 151 E CA 0.733 57.131 56.400 -0.003 0.000 0.856 151 E CB 0.022 29.718 29.700 -0.007 0.000 0.771 151 E HN 0.070 nan 8.360 nan 0.000 0.526 152 L N 0.010 121.251 121.223 0.030 0.000 2.640 152 L HA 0.137 4.477 4.340 -0.000 0.000 0.230 152 L C 0.448 177.381 176.870 0.104 0.000 1.123 152 L CA 0.149 55.042 54.840 0.089 0.000 0.900 152 L CB -0.083 42.039 42.059 0.104 0.000 1.146 152 L HN -0.149 nan 8.230 nan 0.000 0.484 153 K N 0.155 120.555 120.400 -0.002 0.000 2.430 153 K HA 0.284 4.604 4.320 -0.000 0.000 0.280 153 K C 1.323 177.831 176.600 -0.154 0.000 1.063 153 K CA 1.051 57.272 56.287 -0.111 0.000 1.071 153 K CB -0.105 32.341 32.500 -0.091 0.000 0.899 153 K HN 0.286 nan 8.250 nan 0.000 0.473 154 G N 3.941 112.550 108.800 -0.318 0.000 2.225 154 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 154 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 154 G C 0.660 175.459 174.900 -0.168 0.000 0.988 154 G CA 0.197 45.140 45.100 -0.262 0.000 0.625 154 G HN 0.621 nan 8.290 nan 0.000 0.527 155 K N -0.003 120.369 120.400 -0.048 0.000 2.555 155 K HA 0.258 4.577 4.320 -0.000 0.000 0.193 155 K C 0.484 177.235 176.600 0.252 0.000 1.032 155 K CA 1.054 57.411 56.287 0.118 0.000 1.004 155 K CB -0.607 31.998 32.500 0.175 0.000 0.804 155 K HN 0.923 nan 8.250 nan 0.000 0.496 156 F N -1.333 118.562 119.950 -0.092 0.000 2.703 156 F HA 0.442 4.969 4.527 0.000 0.000 0.308 156 F C -3.008 172.756 175.800 -0.059 0.000 1.126 156 F CA -3.230 54.724 58.000 -0.077 0.000 0.959 156 F CB 0.245 39.168 39.000 -0.128 0.000 1.297 156 F HN -0.268 nan 8.300 nan 0.000 0.441 157 P HA 0.042 nan 4.420 nan 0.000 0.267 157 P C -0.612 176.636 177.300 -0.088 0.000 1.201 157 P CA 0.109 63.257 63.100 0.080 0.000 0.775 157 P CB 0.742 32.659 31.700 0.361 0.000 0.854 158 D N 0.375 120.694 120.400 -0.135 0.000 2.382 158 D HA 0.138 4.778 4.640 -0.000 0.000 0.240 158 D C -0.030 176.084 176.300 -0.310 0.000 1.146 158 D CA 0.226 54.095 54.000 -0.219 0.000 0.897 158 D CB 0.780 41.502 40.800 -0.130 0.000 1.197 158 D HN 0.032 nan 8.370 nan 0.000 0.432 159 V N 2.838 122.616 119.914 -0.227 0.000 2.448 159 V HA 0.202 4.322 4.120 -0.000 0.000 0.295 159 V C -2.200 173.889 176.094 -0.009 0.000 1.025 159 V CA -1.883 60.222 62.300 -0.325 0.000 0.859 159 V CB 1.705 33.544 31.823 0.027 0.000 0.988 159 V HN 0.342 nan 8.190 nan 0.000 0.431 160 P HA 0.093 nan 4.420 nan 0.000 0.225 160 P C 0.961 178.316 177.300 0.093 0.000 1.054 160 P CA 1.670 64.783 63.100 0.021 0.000 1.244 160 P CB -0.264 31.469 31.700 0.055 0.000 1.310 161 G N 1.109 109.956 108.800 0.077 0.000 2.296 161 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.188 161 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.188 161 G C 0.439 175.315 174.900 -0.041 0.000 1.000 161 G CA -0.539 44.543 45.100 -0.029 0.000 0.672 161 G HN 0.381 nan 8.290 nan 0.000 0.483 162 F N 2.648 122.682 119.950 0.140 0.000 2.641 162 F HA 0.247 4.774 4.527 0.000 0.000 0.302 162 F C 2.336 177.990 175.800 -0.244 0.000 1.098 162 F CA 0.773 58.724 58.000 -0.083 0.000 1.318 162 F CB 0.564 39.632 39.000 0.114 0.000 1.035 162 F HN 0.210 nan 8.300 nan 0.000 0.551 163 S N 0.981 116.736 115.700 0.092 0.000 2.365 163 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 163 S C 1.906 176.514 174.600 0.013 0.000 1.039 163 S CA 1.513 59.746 58.200 0.054 0.000 1.033 163 S CB -1.245 62.020 63.200 0.109 0.000 0.887 163 S HN 0.716 nan 8.310 nan 0.000 0.447 164 W N 2.532 123.860 121.300 0.047 0.000 2.538 164 W HA 0.208 4.868 4.660 -0.000 0.000 0.254 164 W C -0.185 176.374 176.519 0.067 0.000 1.249 164 W CA -0.136 57.231 57.345 0.037 0.000 1.253 164 W CB -1.277 28.187 29.460 0.007 0.000 1.130 164 W HN 0.020 nan 8.180 nan 0.000 0.618 165 V N 2.889 122.349 119.914 -0.755 0.000 2.614 165 V HA 0.179 4.298 4.120 -0.000 0.000 0.291 165 V C 0.301 176.267 176.094 -0.213 0.000 1.049 165 V CA 0.397 62.313 62.300 -0.640 0.000 1.038 165 V CB 1.154 32.592 31.823 -0.642 0.000 0.980 165 V HN -0.037 nan 8.190 nan 0.000 0.481 166 T N 6.210 120.698 114.554 -0.110 0.000 2.991 166 T HA 0.305 4.655 4.350 -0.000 0.000 0.347 166 T C -2.523 172.160 174.700 -0.028 0.000 1.122 166 T CA -1.084 60.988 62.100 -0.046 0.000 1.062 166 T CB 1.081 69.948 68.868 -0.001 0.000 1.043 166 T HN 0.465 nan 8.240 nan 0.000 0.491 167 P HA -0.086 nan 4.420 nan 0.000 0.235 167 P C 1.110 178.407 177.300 -0.006 0.000 1.068 167 P CA 0.086 63.179 63.100 -0.013 0.000 0.934 167 P CB -0.362 31.325 31.700 -0.021 0.000 0.863 168 C N 3.915 123.217 119.300 0.004 0.000 2.505 168 C HA 0.138 4.598 4.460 -0.000 0.000 0.279 168 C C 1.255 176.246 174.990 0.002 0.000 1.316 168 C CA 0.034 59.056 59.018 0.006 0.000 1.720 168 C CB -0.973 26.775 27.740 0.014 0.000 2.050 168 C HN 0.488 nan 8.230 nan 0.000 0.493 169 I N 1.888 122.458 120.570 0.001 0.000 2.750 169 I HA 0.662 4.832 4.170 -0.000 0.000 0.308 169 I C -0.148 175.968 176.117 -0.002 0.000 1.016 169 I CA -0.662 60.638 61.300 0.000 0.000 1.098 169 I CB 1.241 39.243 38.000 0.003 0.000 1.279 169 I HN 0.410 nan 8.210 nan 0.000 0.454 170 S N 2.738 118.438 115.700 0.001 0.000 2.745 170 S HA 0.720 5.189 4.470 -0.000 0.000 0.292 170 S C 0.994 175.599 174.600 0.008 0.000 1.133 170 S CA -0.192 58.008 58.200 0.001 0.000 0.998 170 S CB 1.414 64.614 63.200 -0.001 0.000 1.087 170 S HN 1.072 nan 8.310 nan 0.000 0.551 171 A N -0.012 122.814 122.820 0.011 0.000 2.225 171 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 171 A C 1.692 179.320 177.584 0.073 0.000 1.164 171 A CA 1.096 53.149 52.037 0.026 0.000 0.710 171 A CB -0.685 18.327 19.000 0.019 0.000 0.780 171 A HN 0.639 nan 8.150 nan 0.000 0.473 172 K N 0.097 120.537 120.400 0.066 0.000 2.404 172 K HA 0.074 4.394 4.320 -0.000 0.000 0.194 172 K C 0.169 176.830 176.600 0.101 0.000 1.023 172 K CA 0.624 56.967 56.287 0.095 0.000 1.094 172 K CB 0.282 32.783 32.500 0.002 0.000 0.841 172 K HN 0.440 nan 8.250 nan 0.000 0.523 173 D N -0.591 119.865 120.400 0.092 0.000 2.433 173 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 173 D C 0.052 176.422 176.300 0.116 0.000 1.114 173 D CA -0.008 54.046 54.000 0.090 0.000 0.837 173 D CB 1.058 41.881 40.800 0.039 0.000 0.984 173 D HN 0.168 nan 8.370 nan 0.000 0.505 174 I N 0.833 121.463 120.570 0.099 0.000 2.693 174 I HA 0.369 4.539 4.170 -0.000 0.000 0.303 174 I C -1.471 174.642 176.117 -0.007 0.000 1.025 174 I CA -0.781 60.527 61.300 0.014 0.000 1.086 174 I CB 2.246 40.170 38.000 -0.127 0.000 1.268 174 I HN -0.401 nan 8.210 nan 0.000 0.440 175 V N 6.647 126.531 119.914 -0.050 0.000 2.612 175 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 175 V C -1.089 175.014 176.094 0.015 0.000 1.059 175 V CA -0.524 61.763 62.300 -0.021 0.000 0.886 175 V CB 1.591 33.447 31.823 0.055 0.000 1.007 175 V HN 0.560 nan 8.190 nan 0.000 0.426 176 Y N 4.446 124.847 120.300 0.169 0.000 2.316 176 Y HA 0.707 5.257 4.550 0.000 0.000 0.324 176 Y C 0.377 176.414 175.900 0.229 0.000 1.267 176 Y CA -0.617 57.609 58.100 0.210 0.000 1.311 176 Y CB 1.270 39.821 38.460 0.152 0.000 1.267 176 Y HN 0.417 nan 8.280 nan 0.000 0.516 177 I N 0.764 121.547 120.570 0.355 0.000 2.611 177 I HA 0.366 4.536 4.170 -0.000 0.000 0.287 177 I C 0.158 176.336 176.117 0.102 0.000 1.184 177 I CA -0.339 61.081 61.300 0.201 0.000 1.054 177 I CB 2.032 40.058 38.000 0.044 0.000 1.257 177 I HN 0.776 nan 8.210 nan 0.000 0.435 178 G N 5.071 113.925 108.800 0.089 0.000 2.163 178 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.213 178 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.213 178 G C 0.052 174.943 174.900 -0.016 0.000 0.991 178 G CA -0.670 44.444 45.100 0.022 0.000 0.653 178 G HN 0.462 nan 8.290 nan 0.000 0.518 179 L N 0.232 121.442 121.223 -0.022 0.000 2.525 179 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 179 L C 1.721 178.511 176.870 -0.134 0.000 1.218 179 L CA 1.265 56.029 54.840 -0.126 0.000 0.878 179 L CB 0.438 42.355 42.059 -0.236 0.000 1.127 179 L HN 0.586 nan 8.230 nan 0.000 0.492 180 R N 0.066 120.470 120.500 -0.160 0.000 2.435 180 R HA 0.145 4.485 4.340 -0.000 0.000 0.276 180 R C -0.593 175.638 176.300 -0.114 0.000 0.866 180 R CA -0.386 55.637 56.100 -0.127 0.000 1.085 180 R CB 0.268 30.513 30.300 -0.093 0.000 1.751 180 R HN 0.503 nan 8.270 nan 0.000 0.463 181 D N 1.625 121.958 120.400 -0.113 0.000 2.405 181 D HA 0.271 4.910 4.640 -0.000 0.000 0.264 181 D C -1.260 175.049 176.300 0.015 0.000 1.240 181 D CA -0.315 53.676 54.000 -0.014 0.000 0.893 181 D CB 1.718 42.576 40.800 0.096 0.000 1.198 181 D HN 0.083 nan 8.370 nan 0.000 0.514 182 V N 2.445 122.316 119.914 -0.072 0.000 2.435 182 V HA 0.415 4.535 4.120 -0.000 0.000 0.290 182 V C 0.383 176.441 176.094 -0.061 0.000 1.030 182 V CA -0.969 61.277 62.300 -0.089 0.000 0.881 182 V CB 1.738 33.453 31.823 -0.180 0.000 0.983 182 V HN 0.337 nan 8.190 nan 0.000 0.445 183 D N 5.251 125.630 120.400 -0.036 0.000 2.339 183 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 183 D C -1.575 174.726 176.300 0.003 0.000 1.115 183 D CA -1.520 52.468 54.000 -0.020 0.000 0.917 183 D CB 1.568 42.356 40.800 -0.021 0.000 1.192 183 D HN 0.230 nan 8.370 nan 0.000 0.428 184 P HA -0.138 nan 4.420 nan 0.000 0.215 184 P C 1.436 178.782 177.300 0.077 0.000 1.157 184 P CA 1.496 64.628 63.100 0.053 0.000 0.874 184 P CB 0.176 31.886 31.700 0.018 0.000 0.790 185 G N -0.087 108.728 108.800 0.026 0.000 2.446 185 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 185 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 185 G C 1.463 176.405 174.900 0.070 0.000 1.168 185 G CA 0.732 45.847 45.100 0.025 0.000 0.771 185 G HN 0.289 nan 8.290 nan 0.000 0.551 186 E N -0.656 119.560 120.200 0.026 0.000 2.077 186 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 186 E C 2.109 178.727 176.600 0.031 0.000 0.989 186 E CA 0.781 57.177 56.400 -0.007 0.000 0.800 186 E CB -0.325 29.339 29.700 -0.060 0.000 0.746 186 E HN 0.661 nan 8.360 nan 0.000 0.452 187 H N -0.486 118.554 119.070 -0.051 0.000 2.353 187 H HA -0.188 4.368 4.556 0.000 0.000 0.300 187 H C 2.134 177.465 175.328 0.005 0.000 1.090 187 H CA 1.426 57.437 56.048 -0.062 0.000 1.327 187 H CB -0.003 29.728 29.762 -0.051 0.000 1.383 187 H HN 0.174 nan 8.280 nan 0.000 0.508 188 Y N 1.588 121.830 120.300 -0.097 0.000 2.014 188 Y HA -0.320 4.230 4.550 -0.000 0.000 0.272 188 Y C 2.571 178.393 175.900 -0.131 0.000 1.164 188 Y CA 2.187 60.200 58.100 -0.145 0.000 1.114 188 Y CB -0.796 37.621 38.460 -0.072 0.000 0.961 188 Y HN 0.150 nan 8.280 nan 0.000 0.489 189 I N 0.651 121.225 120.570 0.006 0.000 2.065 189 I HA -0.411 3.759 4.170 -0.000 0.000 0.236 189 I C 2.608 178.651 176.117 -0.124 0.000 1.028 189 I CA 2.509 63.766 61.300 -0.072 0.000 1.299 189 I CB -0.987 37.015 38.000 0.004 0.000 1.015 189 I HN 0.493 nan 8.210 nan 0.000 0.396 190 I N -1.004 119.524 120.570 -0.070 0.000 2.315 190 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 190 I C 2.312 178.414 176.117 -0.026 0.000 1.125 190 I CA 1.639 62.934 61.300 -0.008 0.000 1.392 190 I CB -0.500 37.514 38.000 0.024 0.000 1.065 190 I HN 0.177 nan 8.210 nan 0.000 0.424 191 K N 0.980 121.288 120.400 -0.153 0.000 2.116 191 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 191 K C 2.167 178.632 176.600 -0.225 0.000 1.052 191 K CA 1.529 57.699 56.287 -0.195 0.000 0.952 191 K CB -0.584 31.686 32.500 -0.383 0.000 0.729 191 K HN 0.383 nan 8.250 nan 0.000 0.446 192 T N 1.608 115.966 114.554 -0.326 0.000 2.812 192 T HA -0.039 4.311 4.350 -0.000 0.000 0.264 192 T C 1.358 175.951 174.700 -0.178 0.000 1.042 192 T CA 0.803 62.705 62.100 -0.331 0.000 1.140 192 T CB 0.006 68.555 68.868 -0.531 0.000 0.870 192 T HN -0.046 nan 8.240 nan 0.000 0.445 193 L N 0.979 122.125 121.223 -0.128 0.000 2.627 193 L HA 0.357 4.697 4.340 -0.000 0.000 0.232 193 L C 1.514 178.360 176.870 -0.040 0.000 1.150 193 L CA 0.081 54.882 54.840 -0.066 0.000 0.917 193 L CB -1.088 40.948 42.059 -0.038 0.000 1.104 193 L HN 0.340 nan 8.230 nan 0.000 0.445 194 G N 1.017 109.783 108.800 -0.057 0.000 2.369 194 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.286 194 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.286 194 G C 0.237 175.127 174.900 -0.018 0.000 0.938 194 G CA 0.127 45.200 45.100 -0.046 0.000 1.271 194 G HN 0.349 nan 8.290 nan 0.000 0.488 195 I N -0.095 120.481 120.570 0.009 0.000 2.365 195 I HA 0.277 4.447 4.170 -0.000 0.000 0.291 195 I C 0.708 176.784 176.117 -0.070 0.000 1.004 195 I CA -1.000 60.325 61.300 0.041 0.000 1.311 195 I CB 1.355 39.441 38.000 0.144 0.000 1.401 195 I HN 0.094 nan 8.210 nan 0.000 0.491 196 K N 6.587 126.858 120.400 -0.215 0.000 2.326 196 K HA 0.253 4.573 4.320 -0.000 0.000 0.275 196 K C -1.180 175.239 176.600 -0.302 0.000 1.018 196 K CA 0.332 56.284 56.287 -0.558 0.000 0.962 196 K CB 0.360 32.173 32.500 -1.144 0.000 0.953 196 K HN 0.445 nan 8.250 nan 0.000 0.475 197 Y N 0.656 120.708 120.300 -0.415 0.000 2.677 197 Y HA 0.584 5.134 4.550 -0.000 0.000 0.334 197 Y C -1.678 173.885 175.900 -0.560 0.000 1.196 197 Y CA -1.844 56.126 58.100 -0.218 0.000 1.059 197 Y CB 0.767 39.217 38.460 -0.017 0.000 1.315 197 Y HN 0.316 nan 8.280 nan 0.000 0.455 198 F N 1.996 122.132 119.950 0.310 0.000 2.771 198 F HA 0.546 5.073 4.527 -0.001 0.000 0.365 198 F C 0.135 176.018 175.800 0.139 0.000 1.169 198 F CA -0.678 57.431 58.000 0.181 0.000 1.093 198 F CB 1.713 40.743 39.000 0.050 0.000 1.363 198 F HN 0.712 nan 8.300 nan 0.000 0.496 199 S N 2.413 118.249 115.700 0.226 0.000 2.614 199 S HA 0.244 4.714 4.470 -0.000 0.000 0.265 199 S C 1.466 176.113 174.600 0.079 0.000 1.303 199 S CA -0.837 57.397 58.200 0.055 0.000 1.000 199 S CB 0.901 64.059 63.200 -0.069 0.000 0.935 199 S HN 0.509 nan 8.310 nan 0.000 0.551 200 M N 1.590 121.206 119.600 0.027 0.000 2.255 200 M HA -0.111 4.369 4.480 -0.000 0.000 0.259 200 M C 2.475 178.798 176.300 0.039 0.000 1.071 200 M CA 2.188 57.507 55.300 0.032 0.000 1.074 200 M CB -2.494 30.111 32.600 0.008 0.000 1.384 200 M HN 1.045 nan 8.290 nan 0.000 0.415 201 T N -1.726 112.847 114.554 0.031 0.000 2.821 201 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 201 T C 1.647 176.385 174.700 0.064 0.000 1.046 201 T CA 1.590 63.710 62.100 0.034 0.000 1.139 201 T CB -0.101 68.778 68.868 0.019 0.000 0.871 201 T HN 0.269 nan 8.240 nan 0.000 0.454 202 E N 0.884 121.148 120.200 0.106 0.000 2.072 202 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 202 E C 2.408 179.096 176.600 0.146 0.000 0.985 202 E CA 0.963 57.455 56.400 0.153 0.000 0.801 202 E CB -0.654 29.198 29.700 0.253 0.000 0.750 202 E HN 0.422 nan 8.360 nan 0.000 0.452 203 V N 1.704 121.695 119.914 0.129 0.000 2.407 203 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 203 V C 1.553 177.667 176.094 0.033 0.000 1.055 203 V CA 1.941 64.279 62.300 0.064 0.000 1.049 203 V CB -0.487 31.362 31.823 0.043 0.000 0.662 203 V HN 0.237 nan 8.190 nan 0.000 0.455 204 D N -0.066 120.356 120.400 0.037 0.000 2.097 204 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 204 D C 2.158 178.471 176.300 0.021 0.000 0.984 204 D CA 1.477 55.490 54.000 0.022 0.000 0.826 204 D CB -0.117 40.697 40.800 0.022 0.000 0.973 204 D HN 0.449 nan 8.370 nan 0.000 0.460 205 K N 0.659 121.079 120.400 0.034 0.000 1.985 205 K HA -0.097 4.223 4.320 -0.000 0.000 0.210 205 K C 2.322 178.938 176.600 0.027 0.000 1.047 205 K CA 0.910 57.217 56.287 0.032 0.000 0.932 205 K CB -0.136 32.391 32.500 0.045 0.000 0.716 205 K HN 0.077 nan 8.250 nan 0.000 0.439 206 L N -0.218 121.029 121.223 0.040 0.000 2.131 206 L HA 0.130 4.470 4.340 -0.000 0.000 0.206 206 L C 0.991 177.851 176.870 -0.017 0.000 1.087 206 L CA 0.473 55.327 54.840 0.024 0.000 0.767 206 L CB -0.560 41.531 42.059 0.053 0.000 0.917 206 L HN 0.572 nan 8.230 nan 0.000 0.441 207 G N -0.003 108.778 108.800 -0.032 0.000 2.788 207 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 207 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 207 G C -0.036 174.792 174.900 -0.119 0.000 1.147 207 G CA -0.310 44.744 45.100 -0.077 0.000 0.755 207 G HN 0.005 nan 8.290 nan 0.000 0.634 208 I N 2.284 122.757 120.570 -0.162 0.000 2.530 208 I HA 0.029 4.199 4.170 -0.000 0.000 0.257 208 I C 2.470 178.474 176.117 -0.187 0.000 1.179 208 I CA 2.997 64.196 61.300 -0.169 0.000 1.440 208 I CB -0.555 37.349 38.000 -0.161 0.000 1.087 208 I HN 0.922 nan 8.210 nan 0.000 0.440 209 G N 0.041 108.663 108.800 -0.297 0.000 2.552 209 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.216 209 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.216 209 G C 1.706 176.593 174.900 -0.022 0.000 1.240 209 G CA 1.009 46.003 45.100 -0.178 0.000 0.796 209 G HN 0.323 nan 8.290 nan 0.000 0.568 210 K N 0.264 120.631 120.400 -0.054 0.000 2.103 210 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 210 K C 2.525 179.055 176.600 -0.117 0.000 1.048 210 K CA 1.285 57.550 56.287 -0.036 0.000 0.930 210 K CB -0.697 31.795 32.500 -0.013 0.000 0.716 210 K HN 0.199 nan 8.250 nan 0.000 0.444 211 V N 0.708 120.487 119.914 -0.225 0.000 2.231 211 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 211 V C 2.390 178.112 176.094 -0.619 0.000 1.054 211 V CA 2.108 64.053 62.300 -0.591 0.000 1.015 211 V CB -0.515 30.971 31.823 -0.562 0.000 0.638 211 V HN 0.336 nan 8.190 nan 0.000 0.444 212 M N -0.486 118.897 119.600 -0.361 0.000 2.108 212 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 212 M C 2.149 178.257 176.300 -0.321 0.000 1.066 212 M CA 1.643 56.684 55.300 -0.431 0.000 1.107 212 M CB -1.415 31.085 32.600 -0.165 0.000 1.356 212 M HN 0.498 nan 8.290 nan 0.000 0.406 213 E N 0.184 120.360 120.200 -0.040 0.000 2.058 213 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 213 E C 1.946 178.592 176.600 0.077 0.000 0.997 213 E CA 1.533 57.995 56.400 0.104 0.000 0.801 213 E CB 0.090 29.841 29.700 0.085 0.000 0.746 213 E HN 0.553 nan 8.360 nan 0.000 0.450 214 E N -0.714 119.481 120.200 -0.008 0.000 2.047 214 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 214 E C 2.279 178.958 176.600 0.132 0.000 0.987 214 E CA 1.589 58.045 56.400 0.092 0.000 0.799 214 E CB -0.124 29.681 29.700 0.175 0.000 0.752 214 E HN 0.385 nan 8.360 nan 0.000 0.449 215 T N -0.640 113.867 114.554 -0.078 0.000 2.833 215 T HA -0.151 4.199 4.350 -0.000 0.000 0.269 215 T C 1.688 176.448 174.700 0.099 0.000 1.054 215 T CA 0.871 62.976 62.100 0.008 0.000 1.135 215 T CB -0.321 68.408 68.868 -0.232 0.000 0.869 215 T HN -0.033 nan 8.240 nan 0.000 0.466 216 F N 2.730 122.729 119.950 0.082 0.000 2.113 216 F HA 0.038 4.565 4.527 0.000 0.000 0.297 216 F C 3.160 179.012 175.800 0.087 0.000 1.103 216 F CA 0.858 58.899 58.000 0.068 0.000 1.248 216 F CB -1.179 37.835 39.000 0.023 0.000 0.999 216 F HN 0.420 nan 8.300 nan 0.000 0.475 217 S N -0.615 115.257 115.700 0.286 0.000 2.368 217 S HA -0.304 4.166 4.470 -0.000 0.000 0.225 217 S C 2.077 176.788 174.600 0.184 0.000 1.030 217 S CA 1.216 59.531 58.200 0.191 0.000 0.999 217 S CB -1.583 61.711 63.200 0.157 0.000 0.844 217 S HN 0.478 nan 8.310 nan 0.000 0.459 218 Y N 2.059 122.424 120.300 0.107 0.000 2.145 218 Y HA 0.044 4.594 4.550 0.000 0.000 0.286 218 Y C 2.001 177.947 175.900 0.077 0.000 1.145 218 Y CA 1.749 59.899 58.100 0.083 0.000 1.148 218 Y CB -0.233 38.284 38.460 0.095 0.000 0.981 218 Y HN 0.233 nan 8.280 nan 0.000 0.507 219 L N -0.504 120.878 121.223 0.266 0.000 2.477 219 L HA 0.042 4.382 4.340 -0.000 0.000 0.220 219 L C 0.935 177.858 176.870 0.087 0.000 1.106 219 L CA 0.348 55.281 54.840 0.156 0.000 0.851 219 L CB 0.100 42.323 42.059 0.273 0.000 0.994 219 L HN 0.258 nan 8.230 nan 0.000 0.462 220 L N -1.725 119.566 121.223 0.114 0.000 3.184 220 L HA 0.314 4.654 4.340 -0.000 0.000 0.283 220 L C 1.972 178.862 176.870 0.034 0.000 1.218 220 L CA -0.079 54.800 54.840 0.065 0.000 1.028 220 L CB 0.206 42.309 42.059 0.074 0.000 1.400 220 L HN 0.048 nan 8.230 nan 0.000 0.591 221 G N 0.947 109.763 108.800 0.027 0.000 2.552 221 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 221 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 221 G C 1.587 176.483 174.900 -0.007 0.000 1.240 221 G CA 0.684 45.792 45.100 0.013 0.000 0.796 221 G HN 0.202 nan 8.290 nan 0.000 0.568 222 R N -0.151 120.333 120.500 -0.026 0.000 2.089 222 R HA 0.077 4.417 4.340 -0.000 0.000 0.222 222 R C 0.475 176.765 176.300 -0.018 0.000 1.151 222 R CA 1.007 57.091 56.100 -0.026 0.000 0.908 222 R CB -0.156 30.121 30.300 -0.039 0.000 0.813 222 R HN 0.132 nan 8.270 nan 0.000 0.440 223 K N 1.449 121.838 120.400 -0.019 0.000 2.118 223 K HA 0.240 4.560 4.320 -0.000 0.000 0.254 223 K C -0.702 175.894 176.600 -0.007 0.000 0.961 223 K CA -0.752 55.529 56.287 -0.011 0.000 0.876 223 K CB 1.579 34.074 32.500 -0.009 0.000 1.077 223 K HN -0.186 nan 8.250 nan 0.000 0.440 224 K N 3.047 123.443 120.400 -0.007 0.000 2.267 224 K HA 0.177 4.497 4.320 -0.000 0.000 0.282 224 K C 0.216 176.815 176.600 -0.001 0.000 1.078 224 K CA -0.352 55.929 56.287 -0.010 0.000 0.903 224 K CB 0.650 33.136 32.500 -0.023 0.000 1.111 224 K HN 0.510 nan 8.250 nan 0.000 0.475 225 R N 2.475 122.978 120.500 0.006 0.000 2.923 225 R HA 0.643 4.982 4.340 -0.000 0.000 0.252 225 R C -2.614 173.686 176.300 0.000 0.000 1.130 225 R CA -2.326 53.780 56.100 0.011 0.000 1.043 225 R CB -0.338 29.972 30.300 0.017 0.000 1.205 225 R HN 0.174 nan 8.270 nan 0.000 0.495 226 P HA 0.271 nan 4.420 nan 0.000 0.275 226 P C -0.570 176.735 177.300 0.009 0.000 1.228 226 P CA -0.121 62.950 63.100 -0.049 0.000 0.786 226 P CB 0.521 32.113 31.700 -0.180 0.000 0.927 227 I N 2.202 122.809 120.570 0.062 0.000 2.377 227 I HA 0.288 4.457 4.170 -0.000 0.000 0.293 227 I C 0.151 176.389 176.117 0.202 0.000 0.987 227 I CA -0.599 60.771 61.300 0.117 0.000 1.185 227 I CB 1.157 39.225 38.000 0.113 0.000 1.341 227 I HN 0.402 nan 8.210 nan 0.000 0.455 228 H N 6.473 125.611 119.070 0.115 0.000 2.685 228 H HA 0.413 4.969 4.556 -0.000 0.000 0.307 228 H C -1.283 174.123 175.328 0.131 0.000 1.017 228 H CA -0.711 55.445 56.048 0.180 0.000 1.237 228 H CB 1.146 31.018 29.762 0.185 0.000 1.409 228 H HN 0.396 nan 8.280 nan 0.000 0.488 229 L N 4.776 125.839 121.223 -0.266 0.000 2.268 229 L HA 0.346 4.686 4.340 -0.000 0.000 0.289 229 L C -0.399 176.272 176.870 -0.331 0.000 1.064 229 L CA 0.139 54.856 54.840 -0.206 0.000 0.824 229 L CB 0.677 42.672 42.059 -0.107 0.000 1.202 229 L HN 0.578 nan 8.230 nan 0.000 0.433 230 S N 5.634 121.171 115.700 -0.273 0.000 2.466 230 S HA 0.372 4.842 4.470 -0.000 0.000 0.313 230 S C -0.698 173.678 174.600 -0.373 0.000 1.078 230 S CA -0.472 57.546 58.200 -0.303 0.000 1.115 230 S CB -0.364 62.627 63.200 -0.348 0.000 1.006 230 S HN 0.417 nan 8.310 nan 0.000 0.487 231 F N 4.722 124.459 119.950 -0.354 0.000 2.390 231 F HA 0.343 4.870 4.527 -0.000 0.000 0.361 231 F C 0.285 175.835 175.800 -0.417 0.000 1.124 231 F CA -1.427 56.381 58.000 -0.321 0.000 1.149 231 F CB 0.650 39.519 39.000 -0.218 0.000 1.160 231 F HN 0.433 nan 8.300 nan 0.000 0.501 232 D N 4.955 125.235 120.400 -0.200 0.000 2.295 232 D HA 0.035 4.675 4.640 -0.000 0.000 0.248 232 D C 1.060 177.476 176.300 0.193 0.000 1.154 232 D CA 0.079 53.949 54.000 -0.216 0.000 0.857 232 D CB 1.812 42.528 40.800 -0.139 0.000 1.117 232 D HN 0.456 nan 8.370 nan 0.000 0.468 233 V N 3.806 123.809 119.914 0.149 0.000 2.688 233 V HA -0.272 3.848 4.120 -0.000 0.000 0.256 233 V C 1.373 177.582 176.094 0.192 0.000 1.084 233 V CA 2.338 64.741 62.300 0.172 0.000 1.103 233 V CB -0.433 31.419 31.823 0.049 0.000 0.688 233 V HN 0.660 nan 8.190 nan 0.000 0.480 234 D N -0.676 119.819 120.400 0.159 0.000 2.371 234 D HA 0.031 4.671 4.640 -0.000 0.000 0.234 234 D C 1.868 178.234 176.300 0.109 0.000 1.049 234 D CA 0.882 54.969 54.000 0.145 0.000 0.907 234 D CB -0.492 40.420 40.800 0.187 0.000 0.891 234 D HN 0.368 nan 8.370 nan 0.000 0.531 235 G N 0.073 108.958 108.800 0.142 0.000 2.443 235 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.219 235 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.219 235 G C 0.705 175.680 174.900 0.125 0.000 1.131 235 G CA 0.065 45.207 45.100 0.071 0.000 0.775 235 G HN 0.284 nan 8.290 nan 0.000 0.547 236 L N 0.712 122.065 121.223 0.217 0.000 2.379 236 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 236 L C 0.144 177.172 176.870 0.264 0.000 1.084 236 L CA -0.912 54.078 54.840 0.250 0.000 0.802 236 L CB 1.135 43.370 42.059 0.293 0.000 1.175 236 L HN 0.075 nan 8.230 nan 0.000 0.448 237 D N 2.849 123.460 120.400 0.352 0.000 2.525 237 D HA -0.027 4.613 4.640 -0.000 0.000 0.235 237 D C -1.708 174.667 176.300 0.124 0.000 1.137 237 D CA -0.989 53.150 54.000 0.232 0.000 0.868 237 D CB 1.704 42.653 40.800 0.250 0.000 1.180 237 D HN 0.256 nan 8.370 nan 0.000 0.465 238 P HA -0.162 nan 4.420 nan 0.000 0.219 238 P C 1.279 178.512 177.300 -0.111 0.000 1.144 238 P CA 0.609 63.704 63.100 -0.008 0.000 0.806 238 P CB 0.259 31.953 31.700 -0.010 0.000 0.771 239 V N -2.611 117.131 119.914 -0.287 0.000 3.241 239 V HA -0.143 3.977 4.120 -0.000 0.000 0.269 239 V C 1.388 177.051 176.094 -0.718 0.000 1.151 239 V CA 1.586 63.566 62.300 -0.533 0.000 1.158 239 V CB -1.154 30.217 31.823 -0.754 0.000 0.764 239 V HN 0.071 nan 8.190 nan 0.000 0.508 240 F N -0.343 119.635 119.950 0.047 0.000 2.619 240 F HA 0.161 4.688 4.527 -0.000 0.000 0.281 240 F C 1.516 177.352 175.800 0.060 0.000 1.065 240 F CA 0.690 58.728 58.000 0.064 0.000 1.304 240 F CB -0.082 38.998 39.000 0.134 0.000 1.059 240 F HN 0.127 nan 8.300 nan 0.000 0.648 241 T N -1.384 113.288 114.554 0.197 0.000 3.514 241 T HA 0.281 4.631 4.350 -0.000 0.000 0.259 241 T C -2.053 172.694 174.700 0.079 0.000 1.466 241 T CA -1.658 60.521 62.100 0.131 0.000 1.562 241 T CB 0.705 69.662 68.868 0.149 0.000 0.924 241 T HN -0.129 nan 8.240 nan 0.000 0.678 242 P HA 0.020 nan 4.420 nan 0.000 0.217 242 P C 0.876 178.195 177.300 0.033 0.000 1.150 242 P CA 0.595 63.707 63.100 0.021 0.000 0.832 242 P CB -0.118 31.578 31.700 -0.007 0.000 0.787 243 A N 0.773 123.613 122.820 0.034 0.000 3.030 243 A HA 0.345 4.665 4.320 -0.000 0.000 0.273 243 A C 0.118 177.730 177.584 0.047 0.000 1.841 243 A CA 0.365 52.422 52.037 0.034 0.000 1.479 243 A CB -1.316 17.701 19.000 0.028 0.000 1.048 243 A HN 0.219 nan 8.150 nan 0.000 0.612 244 T N -1.434 113.154 114.554 0.057 0.000 2.864 244 T HA 0.545 4.895 4.350 -0.000 0.000 0.299 244 T C 1.297 176.045 174.700 0.079 0.000 1.166 244 T CA -0.069 62.077 62.100 0.076 0.000 1.007 244 T CB 1.605 70.533 68.868 0.101 0.000 1.219 244 T HN 0.335 nan 8.240 nan 0.000 0.506 245 G N 0.497 109.355 108.800 0.097 0.000 2.408 245 G HA2 0.067 4.027 3.960 -0.000 0.000 0.215 245 G HA3 0.067 4.027 3.960 -0.000 0.000 0.215 245 G C 0.675 175.641 174.900 0.110 0.000 1.156 245 G CA 0.482 45.638 45.100 0.093 0.000 0.793 245 G HN 0.759 nan 8.290 nan 0.000 0.535 246 T N 1.970 116.615 114.554 0.150 0.000 3.255 246 T HA 0.383 4.733 4.350 -0.000 0.000 0.243 246 T C -2.681 172.139 174.700 0.200 0.000 1.057 246 T CA -1.336 60.869 62.100 0.174 0.000 1.121 246 T CB 1.166 70.135 68.868 0.168 0.000 1.104 246 T HN 0.124 nan 8.240 nan 0.000 0.571 247 P HA 0.208 nan 4.420 nan 0.000 0.264 247 P C -0.632 176.721 177.300 0.088 0.000 1.193 247 P CA -0.023 63.136 63.100 0.098 0.000 0.763 247 P CB 0.998 32.736 31.700 0.063 0.000 0.810 248 V N 4.316 124.268 119.914 0.063 0.000 2.623 248 V HA 0.167 4.287 4.120 -0.000 0.000 0.304 248 V C 0.708 176.812 176.094 0.016 0.000 1.054 248 V CA -0.990 61.330 62.300 0.034 0.000 0.882 248 V CB 1.974 33.795 31.823 -0.003 0.000 1.002 248 V HN 0.511 nan 8.190 nan 0.000 0.424 249 V N 1.667 121.588 119.914 0.012 0.000 3.096 249 V HA 0.748 4.868 4.120 -0.000 0.000 0.306 249 V C 1.179 177.279 176.094 0.010 0.000 1.088 249 V CA 0.503 62.808 62.300 0.009 0.000 1.129 249 V CB 0.512 32.336 31.823 0.002 0.000 1.014 249 V HN 1.954 nan 8.190 nan 0.000 0.486 250 G N 1.592 110.405 108.800 0.021 0.000 2.298 250 G HA2 0.040 4.000 3.960 -0.000 0.000 0.287 250 G HA3 0.040 4.000 3.960 -0.000 0.000 0.287 250 G C 0.348 175.272 174.900 0.040 0.000 1.075 250 G CA 0.262 45.380 45.100 0.030 0.000 0.960 250 G HN 1.794 nan 8.290 nan 0.000 0.502 251 G N -1.337 107.505 108.800 0.069 0.000 2.642 251 G HA2 0.697 4.657 3.960 -0.000 0.000 0.291 251 G HA3 0.697 4.657 3.960 -0.000 0.000 0.291 251 G C 0.433 175.405 174.900 0.120 0.000 1.345 251 G CA -1.274 43.872 45.100 0.077 0.000 1.043 251 G HN 0.699 nan 8.290 nan 0.000 0.528 252 L N 1.331 122.616 121.223 0.103 0.000 2.540 252 L HA 0.128 4.468 4.340 -0.000 0.000 0.276 252 L C 1.345 178.278 176.870 0.105 0.000 1.212 252 L CA -0.258 54.633 54.840 0.084 0.000 0.893 252 L CB 0.510 42.604 42.059 0.058 0.000 1.138 252 L HN 0.610 nan 8.230 nan 0.000 0.491 253 S N 2.364 118.079 115.700 0.025 0.000 2.603 253 S HA 0.018 4.488 4.470 -0.000 0.000 0.268 253 S C 0.916 175.243 174.600 -0.456 0.000 1.317 253 S CA -0.503 57.605 58.200 -0.154 0.000 1.012 253 S CB 0.669 63.842 63.200 -0.045 0.000 0.926 253 S HN 0.570 nan 8.310 nan 0.000 0.539 254 Y N 2.635 122.160 120.300 -1.291 0.000 2.102 254 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 254 Y C 2.494 178.190 175.900 -0.340 0.000 1.178 254 Y CA 2.277 59.890 58.100 -0.812 0.000 1.146 254 Y CB -0.317 37.651 38.460 -0.820 0.000 0.968 254 Y HN 0.757 nan 8.280 nan 0.000 0.504 255 R N 0.159 120.568 120.500 -0.152 0.000 2.080 255 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 255 R C 2.237 178.486 176.300 -0.085 0.000 1.137 255 R CA 2.055 58.104 56.100 -0.086 0.000 0.943 255 R CB -0.451 29.840 30.300 -0.014 0.000 0.846 255 R HN 0.489 nan 8.270 nan 0.000 0.431 256 E N -0.418 119.737 120.200 -0.075 0.000 2.130 256 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 256 E C 2.085 178.687 176.600 0.005 0.000 0.998 256 E CA 1.189 57.578 56.400 -0.019 0.000 0.806 256 E CB -0.257 29.424 29.700 -0.030 0.000 0.738 256 E HN 0.546 nan 8.360 nan 0.000 0.459 257 G N 1.271 110.030 108.800 -0.068 0.000 2.421 257 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 257 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 257 G C 1.580 176.439 174.900 -0.067 0.000 1.171 257 G CA 0.448 45.541 45.100 -0.011 0.000 0.775 257 G HN 0.083 nan 8.290 nan 0.000 0.543 258 L N -1.086 120.002 121.223 -0.224 0.000 2.056 258 L HA -0.034 4.305 4.340 -0.000 0.000 0.207 258 L C 2.585 179.410 176.870 -0.076 0.000 1.078 258 L CA 1.095 55.806 54.840 -0.215 0.000 0.749 258 L CB -0.506 41.361 42.059 -0.319 0.000 0.901 258 L HN 0.280 nan 8.230 nan 0.000 0.433 259 Y N 1.033 121.267 120.300 -0.110 0.000 2.151 259 Y HA -0.296 4.254 4.550 0.001 0.000 0.284 259 Y C 2.380 178.260 175.900 -0.034 0.000 1.166 259 Y CA 1.560 59.625 58.100 -0.059 0.000 1.163 259 Y CB -0.174 38.253 38.460 -0.056 0.000 0.974 259 Y HN 0.027 nan 8.280 nan 0.000 0.511 260 I N -0.410 120.163 120.570 0.005 0.000 2.099 260 I HA -0.378 3.792 4.170 -0.000 0.000 0.239 260 I C 2.512 178.583 176.117 -0.077 0.000 1.066 260 I CA 2.137 63.403 61.300 -0.056 0.000 1.324 260 I CB -1.095 36.900 38.000 -0.010 0.000 1.037 260 I HN 0.341 nan 8.210 nan 0.000 0.401 261 T N -1.253 113.279 114.554 -0.038 0.000 2.778 261 T HA -0.232 4.118 4.350 -0.000 0.000 0.269 261 T C 1.560 176.221 174.700 -0.064 0.000 1.050 261 T CA 1.636 63.705 62.100 -0.052 0.000 1.137 261 T CB -0.584 68.228 68.868 -0.094 0.000 0.860 261 T HN 0.459 nan 8.240 nan 0.000 0.468 262 E N 0.645 120.780 120.200 -0.109 0.000 2.072 262 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 262 E C 2.575 179.153 176.600 -0.036 0.000 0.982 262 E CA 0.847 57.201 56.400 -0.077 0.000 0.803 262 E CB -0.038 29.576 29.700 -0.144 0.000 0.755 262 E HN 0.453 nan 8.360 nan 0.000 0.453 263 E N 0.860 120.963 120.200 -0.161 0.000 2.072 263 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 263 E C 2.118 178.780 176.600 0.103 0.000 0.985 263 E CA 0.710 57.080 56.400 -0.051 0.000 0.801 263 E CB -0.119 29.556 29.700 -0.040 0.000 0.750 263 E HN 0.330 nan 8.360 nan 0.000 0.452 264 I N 0.483 121.162 120.570 0.181 0.000 2.454 264 I HA -0.278 3.892 4.170 -0.000 0.000 0.254 264 I C 2.376 178.494 176.117 0.001 0.000 1.156 264 I CA 0.844 62.254 61.300 0.182 0.000 1.433 264 I CB -0.252 37.833 38.000 0.142 0.000 1.082 264 I HN 0.099 nan 8.210 nan 0.000 0.432 265 Y N 2.157 122.409 120.300 -0.079 0.000 2.163 265 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 265 Y C 2.279 178.143 175.900 -0.061 0.000 1.136 265 Y CA 1.579 59.631 58.100 -0.080 0.000 1.147 265 Y CB -0.244 38.167 38.460 -0.081 0.000 0.987 265 Y HN -0.060 nan 8.280 nan 0.000 0.509 266 K N -0.303 119.969 120.400 -0.213 0.000 2.442 266 K HA -0.111 4.209 4.320 -0.000 0.000 0.198 266 K C 1.912 178.315 176.600 -0.328 0.000 1.044 266 K CA 1.439 57.564 56.287 -0.270 0.000 0.948 266 K CB -0.247 32.203 32.500 -0.083 0.000 0.762 266 K HN 0.591 nan 8.250 nan 0.000 0.472 267 T N -3.239 111.097 114.554 -0.364 0.000 3.043 267 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 267 T C 1.603 176.133 174.700 -0.283 0.000 1.094 267 T CA 0.688 62.554 62.100 -0.390 0.000 1.127 267 T CB 0.022 68.582 68.868 -0.512 0.000 0.905 267 T HN 0.298 nan 8.240 nan 0.000 0.490 268 G N 1.432 110.052 108.800 -0.301 0.000 2.155 268 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 268 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 268 G C 0.511 175.341 174.900 -0.117 0.000 0.983 268 G CA 0.517 45.479 45.100 -0.229 0.000 0.676 268 G HN 0.610 nan 8.290 nan 0.000 0.528 269 L N -0.260 120.896 121.223 -0.112 0.000 2.741 269 L HA 0.414 4.753 4.340 -0.000 0.000 0.237 269 L C 0.945 177.813 176.870 -0.003 0.000 1.178 269 L CA -0.630 54.179 54.840 -0.053 0.000 0.973 269 L CB 0.310 42.333 42.059 -0.060 0.000 1.255 269 L HN 0.214 nan 8.230 nan 0.000 0.498 270 L N -0.474 120.751 121.223 0.004 0.000 2.407 270 L HA 0.094 4.434 4.340 -0.000 0.000 0.282 270 L C 1.073 178.001 176.870 0.096 0.000 1.110 270 L CA 0.760 55.622 54.840 0.037 0.000 0.863 270 L CB 1.160 43.204 42.059 -0.024 0.000 1.207 270 L HN -0.030 nan 8.230 nan 0.000 0.454 271 S N 2.622 118.405 115.700 0.139 0.000 2.510 271 S HA 0.448 4.918 4.470 -0.000 0.000 0.230 271 S C 0.615 175.280 174.600 0.107 0.000 1.066 271 S CA 0.391 58.688 58.200 0.163 0.000 0.941 271 S CB 0.042 63.394 63.200 0.252 0.000 0.829 271 S HN 0.768 nan 8.310 nan 0.000 0.530 272 G N 0.860 109.822 108.800 0.271 0.000 2.519 272 G HA2 0.673 4.633 3.960 -0.000 0.000 0.307 272 G HA3 0.673 4.633 3.960 -0.000 0.000 0.307 272 G C -1.909 173.004 174.900 0.021 0.000 1.266 272 G CA -0.461 44.735 45.100 0.159 0.000 0.970 272 G HN 0.381 nan 8.290 nan 0.000 0.481 273 L N 0.999 122.211 121.223 -0.019 0.000 2.445 273 L HA 0.547 4.887 4.340 -0.000 0.000 0.262 273 L C -1.628 175.210 176.870 -0.053 0.000 0.974 273 L CA -0.913 53.862 54.840 -0.107 0.000 0.822 273 L CB 2.626 44.668 42.059 -0.027 0.000 1.339 273 L HN 0.415 nan 8.230 nan 0.000 0.409 274 D N 5.290 125.632 120.400 -0.095 0.000 2.649 274 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 274 D C -0.590 175.689 176.300 -0.036 0.000 1.112 274 D CA -0.187 53.801 54.000 -0.020 0.000 0.850 274 D CB 2.929 43.733 40.800 0.006 0.000 1.399 274 D HN 0.211 nan 8.370 nan 0.000 0.503 275 I N 3.224 123.778 120.570 -0.028 0.000 2.502 275 I HA 0.249 4.419 4.170 -0.000 0.000 0.276 275 I C -0.184 175.900 176.117 -0.055 0.000 1.057 275 I CA -0.390 60.872 61.300 -0.063 0.000 1.163 275 I CB 0.344 38.304 38.000 -0.067 0.000 1.288 275 I HN 0.169 nan 8.210 nan 0.000 0.479 276 M N 4.091 123.625 119.600 -0.109 0.000 2.762 276 M HA 0.481 4.961 4.480 -0.000 0.000 0.306 276 M C 0.933 177.193 176.300 -0.066 0.000 1.223 276 M CA -0.328 54.909 55.300 -0.104 0.000 0.896 276 M CB 1.151 33.608 32.600 -0.239 0.000 1.684 276 M HN 0.325 nan 8.290 nan 0.000 0.491 277 E N -1.523 118.680 120.200 0.005 0.000 3.799 277 E HA -0.128 4.222 4.350 -0.000 0.000 0.320 277 E C -0.534 176.096 176.600 0.050 0.000 0.760 277 E CA 0.428 56.861 56.400 0.054 0.000 1.153 277 E CB -2.096 27.649 29.700 0.074 0.000 1.589 277 E HN 0.551 nan 8.360 nan 0.000 0.448 278 V N 2.586 122.518 119.914 0.029 0.000 2.434 278 V HA 0.019 4.139 4.120 -0.000 0.000 0.281 278 V C 0.826 176.940 176.094 0.034 0.000 1.005 278 V CA 0.364 62.681 62.300 0.028 0.000 1.089 278 V CB 0.454 32.284 31.823 0.012 0.000 0.978 278 V HN 0.143 nan 8.190 nan 0.000 0.474 279 N N 7.524 126.245 118.700 0.035 0.000 2.558 279 N HA 0.338 5.078 4.740 -0.000 0.000 0.242 279 N C -1.928 173.596 175.510 0.024 0.000 0.979 279 N CA -2.025 51.043 53.050 0.030 0.000 0.931 279 N CB 2.410 40.916 38.487 0.031 0.000 1.122 279 N HN 0.193 nan 8.380 nan 0.000 0.508 280 P HA -0.105 nan 4.420 nan 0.000 0.218 280 P C 1.233 178.541 177.300 0.014 0.000 1.148 280 P CA 1.423 64.534 63.100 0.017 0.000 0.822 280 P CB 0.194 31.904 31.700 0.016 0.000 0.784 281 T N -3.414 111.147 114.554 0.012 0.000 3.085 281 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 281 T C 1.286 175.991 174.700 0.009 0.000 1.127 281 T CA 0.576 62.681 62.100 0.009 0.000 1.103 281 T CB -1.019 67.853 68.868 0.006 0.000 0.921 281 T HN 0.043 nan 8.240 nan 0.000 0.510 282 L N 1.246 122.477 121.223 0.013 0.000 2.653 282 L HA 0.407 4.747 4.340 -0.000 0.000 0.232 282 L C 1.275 178.153 176.870 0.013 0.000 1.169 282 L CA -0.565 54.283 54.840 0.014 0.000 0.951 282 L CB -0.194 41.877 42.059 0.021 0.000 1.181 282 L HN 0.342 nan 8.230 nan 0.000 0.460 283 G N -0.277 108.530 108.800 0.010 0.000 2.320 283 G HA2 0.191 4.151 3.960 -0.000 0.000 0.300 283 G HA3 0.191 4.151 3.960 -0.000 0.000 0.300 283 G C 0.592 175.494 174.900 0.003 0.000 1.126 283 G CA -0.422 44.682 45.100 0.007 0.000 0.896 283 G HN 0.140 nan 8.290 nan 0.000 0.436 284 K N 0.365 120.765 120.400 -0.000 0.000 2.211 284 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 284 K C 1.271 177.869 176.600 -0.004 0.000 1.047 284 K CA 1.451 57.737 56.287 -0.003 0.000 0.935 284 K CB 0.048 32.545 32.500 -0.006 0.000 0.728 284 K HN 0.644 nan 8.250 nan 0.000 0.452 285 T N -3.608 110.943 114.554 -0.005 0.000 2.952 285 T HA 0.247 4.597 4.350 -0.000 0.000 0.305 285 T C -2.639 172.058 174.700 -0.004 0.000 1.064 285 T CA -2.127 59.969 62.100 -0.006 0.000 1.008 285 T CB 2.031 70.893 68.868 -0.009 0.000 1.078 285 T HN -0.304 nan 8.240 nan 0.000 0.459 286 P HA -0.256 nan 4.420 nan 0.000 0.219 286 P C 1.380 178.679 177.300 -0.002 0.000 1.153 286 P CA 1.862 64.961 63.100 -0.001 0.000 0.865 286 P CB 0.172 31.871 31.700 -0.001 0.000 0.788 287 E N 0.723 120.920 120.200 -0.005 0.000 2.058 287 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 287 E C 1.779 178.376 176.600 -0.006 0.000 0.997 287 E CA 1.770 58.165 56.400 -0.008 0.000 0.801 287 E CB -1.159 28.533 29.700 -0.013 0.000 0.746 287 E HN 0.295 nan 8.360 nan 0.000 0.450 288 E N 0.035 120.231 120.200 -0.007 0.000 2.118 288 E HA -0.154 4.195 4.350 -0.000 0.000 0.195 288 E C 2.235 178.839 176.600 0.007 0.000 0.992 288 E CA 1.530 57.928 56.400 -0.004 0.000 0.804 288 E CB -0.040 29.656 29.700 -0.006 0.000 0.741 288 E HN 0.255 nan 8.360 nan 0.000 0.458 289 V N 1.116 121.034 119.914 0.007 0.000 2.407 289 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 289 V C 2.335 178.437 176.094 0.013 0.000 1.041 289 V CA 1.901 64.208 62.300 0.012 0.000 1.040 289 V CB -0.601 31.228 31.823 0.010 0.000 0.671 289 V HN 0.275 nan 8.190 nan 0.000 0.455 290 T N -0.190 114.369 114.554 0.009 0.000 2.684 290 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 290 T C 2.047 176.755 174.700 0.014 0.000 1.036 290 T CA 1.811 63.916 62.100 0.008 0.000 1.148 290 T CB -0.264 68.606 68.868 0.003 0.000 0.863 290 T HN 0.319 nan 8.240 nan 0.000 0.436 291 R N 0.431 120.940 120.500 0.014 0.000 2.082 291 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 291 R C 2.597 178.928 176.300 0.052 0.000 1.136 291 R CA 2.014 58.129 56.100 0.025 0.000 0.935 291 R CB -0.766 29.543 30.300 0.016 0.000 0.842 291 R HN 0.359 nan 8.270 nan 0.000 0.430 292 T N 0.772 115.354 114.554 0.047 0.000 2.580 292 T HA -0.178 4.171 4.350 -0.000 0.000 0.265 292 T C 1.942 176.666 174.700 0.039 0.000 1.063 292 T CA 1.911 64.044 62.100 0.055 0.000 1.170 292 T CB -0.512 68.380 68.868 0.041 0.000 0.863 292 T HN 0.051 nan 8.240 nan 0.000 0.418 293 V N 2.761 122.689 119.914 0.024 0.000 2.250 293 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 293 V C 2.516 178.619 176.094 0.014 0.000 1.060 293 V CA 1.994 64.302 62.300 0.012 0.000 1.030 293 V CB -0.842 30.987 31.823 0.012 0.000 0.643 293 V HN 0.455 nan 8.190 nan 0.000 0.445 294 N N 0.409 119.126 118.700 0.027 0.000 2.060 294 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 294 N C 2.077 177.626 175.510 0.066 0.000 1.028 294 N CA 2.388 55.460 53.050 0.037 0.000 0.861 294 N CB -0.803 37.704 38.487 0.033 0.000 1.029 294 N HN 0.750 nan 8.380 nan 0.000 0.428 295 T N -1.385 113.233 114.554 0.107 0.000 2.904 295 T HA 0.138 4.488 4.350 -0.000 0.000 0.267 295 T C 1.960 176.646 174.700 -0.023 0.000 1.059 295 T CA 1.150 63.355 62.100 0.175 0.000 1.137 295 T CB -0.209 68.862 68.868 0.339 0.000 0.879 295 T HN 0.182 nan 8.240 nan 0.000 0.467 296 A N 1.366 124.152 122.820 -0.057 0.000 1.865 296 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 296 A C 2.656 180.160 177.584 -0.133 0.000 1.191 296 A CA 1.985 53.932 52.037 -0.150 0.000 0.623 296 A CB -1.299 17.642 19.000 -0.098 0.000 0.826 296 A HN 0.432 nan 8.150 nan 0.000 0.444 297 V N -0.032 119.846 119.914 -0.060 0.000 2.282 297 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 297 V C 3.084 179.147 176.094 -0.052 0.000 1.057 297 V CA 2.215 64.491 62.300 -0.039 0.000 1.032 297 V CB -1.395 30.423 31.823 -0.008 0.000 0.645 297 V HN 0.659 nan 8.190 nan 0.000 0.447 298 A N -0.316 122.480 122.820 -0.040 0.000 1.892 298 A HA -0.218 4.101 4.320 -0.000 0.000 0.218 298 A C 2.214 179.710 177.584 -0.147 0.000 1.188 298 A CA 2.131 54.137 52.037 -0.052 0.000 0.631 298 A CB -0.645 18.372 19.000 0.028 0.000 0.822 298 A HN 0.523 nan 8.150 nan 0.000 0.447 299 L N -0.779 120.305 121.223 -0.233 0.000 2.131 299 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 299 L C 2.783 179.506 176.870 -0.246 0.000 1.092 299 L CA 1.686 56.340 54.840 -0.310 0.000 0.759 299 L CB -0.845 40.890 42.059 -0.540 0.000 0.903 299 L HN 0.386 nan 8.230 nan 0.000 0.435 300 T N 0.211 114.654 114.554 -0.185 0.000 2.668 300 T HA -0.133 4.217 4.350 -0.000 0.000 0.262 300 T C 1.945 176.620 174.700 -0.041 0.000 1.045 300 T CA 1.163 63.202 62.100 -0.102 0.000 1.152 300 T CB -0.292 68.575 68.868 -0.000 0.000 0.864 300 T HN 0.191 nan 8.240 nan 0.000 0.419 301 L N 1.136 122.358 121.223 -0.002 0.000 2.127 301 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 301 L C 2.865 179.695 176.870 -0.068 0.000 1.089 301 L CA 1.060 55.917 54.840 0.028 0.000 0.757 301 L CB -0.748 41.312 42.059 0.002 0.000 0.899 301 L HN 0.304 nan 8.230 nan 0.000 0.434 302 S N -0.410 115.208 115.700 -0.138 0.000 2.348 302 S HA -0.219 4.251 4.470 -0.000 0.000 0.221 302 S C 2.240 176.701 174.600 -0.232 0.000 1.033 302 S CA 1.640 59.729 58.200 -0.185 0.000 1.010 302 S CB -0.343 62.749 63.200 -0.180 0.000 0.891 302 S HN 0.538 nan 8.310 nan 0.000 0.442 303 C N 0.789 119.905 119.300 -0.307 0.000 2.391 303 C HA -0.084 4.376 4.460 -0.000 0.000 0.276 303 C C 1.803 176.524 174.990 -0.448 0.000 1.217 303 C CA 0.563 59.309 59.018 -0.453 0.000 1.766 303 C CB -1.913 25.331 27.740 -0.828 0.000 2.046 303 C HN 0.644 nan 8.230 nan 0.000 0.475 304 F N 0.751 120.640 119.950 -0.103 0.000 2.701 304 F HA 0.418 4.945 4.527 0.000 0.000 0.295 304 F C 1.596 177.328 175.800 -0.113 0.000 1.165 304 F CA 0.602 58.501 58.000 -0.168 0.000 1.399 304 F CB -0.668 38.057 39.000 -0.458 0.000 0.996 304 F HN 0.403 nan 8.300 nan 0.000 0.513 305 G N -0.794 107.656 108.800 -0.584 0.000 2.905 305 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.199 305 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.199 305 G C 0.399 174.939 174.900 -0.600 0.000 1.370 305 G CA -0.376 44.108 45.100 -1.027 0.000 0.966 305 G HN 0.106 nan 8.290 nan 0.000 0.522 306 T N 3.460 117.853 114.554 -0.268 0.000 2.525 306 T HA 0.287 4.637 4.350 -0.000 0.000 0.239 306 T C 0.362 174.952 174.700 -0.184 0.000 1.047 306 T CA 1.205 63.205 62.100 -0.167 0.000 1.215 306 T CB 0.240 69.053 68.868 -0.091 0.000 1.025 306 T HN 0.540 nan 8.240 nan 0.000 0.487 307 K N 2.431 122.746 120.400 -0.141 0.000 2.118 307 K HA 0.353 4.673 4.320 -0.000 0.000 0.254 307 K C 1.297 177.870 176.600 -0.045 0.000 0.961 307 K CA -0.969 55.261 56.287 -0.094 0.000 0.876 307 K CB 1.234 33.695 32.500 -0.064 0.000 1.077 307 K HN 0.381 nan 8.250 nan 0.000 0.440 308 R N 1.112 121.599 120.500 -0.021 0.000 2.240 308 R HA -0.097 4.243 4.340 -0.000 0.000 0.203 308 R C 1.324 177.631 176.300 0.012 0.000 1.011 308 R CA 1.017 57.119 56.100 0.005 0.000 1.007 308 R CB 0.186 30.500 30.300 0.023 0.000 0.911 308 R HN 0.699 nan 8.270 nan 0.000 0.468 309 E N -0.226 119.981 120.200 0.011 0.000 2.442 309 E HA 0.120 4.470 4.350 -0.000 0.000 0.195 309 E C 0.490 177.097 176.600 0.012 0.000 1.030 309 E CA 0.397 56.807 56.400 0.018 0.000 0.869 309 E CB 0.426 30.142 29.700 0.027 0.000 0.857 309 E HN 0.150 nan 8.360 nan 0.000 0.505 310 G N -0.030 108.772 108.800 0.002 0.000 2.515 310 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 310 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 310 G C -1.527 173.376 174.900 0.004 0.000 1.274 310 G CA -0.541 44.559 45.100 -0.000 0.000 0.874 310 G HN 0.248 nan 8.290 nan 0.000 0.631 311 N N 0.254 118.956 118.700 0.003 0.000 2.264 311 N HA 0.680 5.420 4.740 -0.000 0.000 0.288 311 N C -0.716 174.813 175.510 0.031 0.000 1.094 311 N CA -0.983 52.061 53.050 -0.009 0.000 0.817 311 N CB 1.805 40.268 38.487 -0.040 0.000 1.604 311 N HN 0.877 nan 8.380 nan 0.000 0.473 312 H N -0.688 118.384 119.070 0.002 0.000 2.717 312 H HA 0.443 4.999 4.556 -0.000 0.000 0.366 312 H C -1.178 174.240 175.328 0.151 0.000 1.132 312 H CA -0.849 55.222 56.048 0.039 0.000 1.180 312 H CB 1.432 31.184 29.762 -0.017 0.000 1.678 312 H HN 0.329 nan 8.280 nan 0.000 0.537 313 K N 3.557 124.140 120.400 0.305 0.000 2.416 313 K HA 0.185 4.505 4.320 -0.000 0.000 0.283 313 K C -2.363 174.352 176.600 0.192 0.000 1.037 313 K CA -1.303 55.088 56.287 0.172 0.000 0.995 313 K CB 0.388 32.990 32.500 0.170 0.000 0.938 313 K HN 0.413 nan 8.250 nan 0.000 0.475 314 P HA -0.016 nan 4.420 nan 0.000 0.269 314 P C -0.717 176.619 177.300 0.060 0.000 1.215 314 P CA 0.310 63.454 63.100 0.073 0.000 0.780 314 P CB 0.570 32.276 31.700 0.009 0.000 0.898 315 E N -2.322 117.915 120.200 0.063 0.000 3.916 315 E HA -0.171 4.179 4.350 -0.000 0.000 0.331 315 E C -0.456 176.132 176.600 -0.020 0.000 0.729 315 E CA 1.019 57.430 56.400 0.019 0.000 1.222 315 E CB -1.934 27.767 29.700 0.001 0.000 1.633 315 E HN 0.439 nan 8.360 nan 0.000 0.437 316 T N 1.153 115.685 114.554 -0.035 0.000 2.749 316 T HA 0.288 4.638 4.350 -0.000 0.000 0.287 316 T C -0.581 173.989 174.700 -0.216 0.000 0.970 316 T CA -0.532 61.449 62.100 -0.199 0.000 0.980 316 T CB 1.244 69.867 68.868 -0.409 0.000 0.924 316 T HN 0.098 nan 8.240 nan 0.000 0.456 317 D N 1.987 122.278 120.400 -0.182 0.000 2.456 317 D HA 0.187 4.826 4.640 -0.000 0.000 0.219 317 D C 0.273 176.497 176.300 -0.127 0.000 1.126 317 D CA -0.449 53.498 54.000 -0.088 0.000 0.890 317 D CB 0.255 41.030 40.800 -0.042 0.000 1.025 317 D HN 0.494 nan 8.370 nan 0.000 0.511 318 Y N 2.246 122.538 120.300 -0.013 0.000 2.639 318 Y HA 0.049 4.600 4.550 0.000 0.000 0.297 318 Y C 0.839 176.730 175.900 -0.014 0.000 1.151 318 Y CA 0.350 58.444 58.100 -0.011 0.000 1.335 318 Y CB -0.046 38.402 38.460 -0.020 0.000 0.994 318 Y HN 0.331 nan 8.280 nan 0.000 0.548 319 L N 0.000 121.281 121.223 0.096 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.872 54.840 0.053 0.000 0.813 319 L CB 0.000 42.082 42.059 0.038 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502