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 1hqh_1_B 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 0.000 176.522 176.600 -0.130 0.000 0.988 6 K CA 0.000 56.169 56.287 -0.197 0.000 0.838 6 K CB 0.000 32.355 32.500 -0.242 0.000 1.064 7 P HA 0.605 nan 4.420 nan 0.000 0.287 7 P C -1.055 176.253 177.300 0.013 0.000 1.290 7 P CA -0.772 62.328 63.100 0.000 0.000 0.889 7 P CB 0.974 32.670 31.700 -0.005 0.000 1.190 8 I N 0.916 121.462 120.570 -0.039 0.000 2.512 8 I HA 0.336 4.501 4.170 -0.009 0.000 0.287 8 I C -0.216 175.864 176.117 -0.062 0.000 1.069 8 I CA -0.566 60.654 61.300 -0.132 0.000 1.056 8 I CB 1.636 39.432 38.000 -0.341 0.000 1.229 8 I HN 0.469 nan 8.210 nan 0.000 0.429 9 E N 6.116 126.300 120.200 -0.027 0.000 2.176 9 E HA 0.565 4.910 4.350 -0.009 0.000 0.267 9 E C -1.310 175.306 176.600 0.027 0.000 0.893 9 E CA -0.654 55.756 56.400 0.016 0.000 0.761 9 E CB 1.633 31.357 29.700 0.040 0.000 1.133 9 E HN 0.350 nan 8.360 nan 0.000 0.409 10 I N 5.167 125.765 120.570 0.045 0.000 2.396 10 I HA 0.317 4.481 4.170 -0.009 0.000 0.292 10 I C -0.316 175.836 176.117 0.058 0.000 0.999 10 I CA -0.146 61.187 61.300 0.054 0.000 1.310 10 I CB 1.212 39.246 38.000 0.057 0.000 1.404 10 I HN 0.491 nan 8.210 nan 0.000 0.496 11 I N 4.636 125.227 120.570 0.036 0.000 2.533 11 I HA 0.541 4.706 4.170 -0.009 0.000 0.290 11 I C 0.211 176.360 176.117 0.054 0.000 1.056 11 I CA -0.628 60.677 61.300 0.009 0.000 1.057 11 I CB 2.005 39.958 38.000 -0.078 0.000 1.240 11 I HN 0.624 nan 8.210 nan 0.000 0.423 12 G N 3.509 112.355 108.800 0.078 0.000 2.343 12 G HA2 0.612 4.566 3.960 -0.009 0.000 0.319 12 G HA3 0.612 4.566 3.960 -0.009 0.000 0.319 12 G C -0.131 174.876 174.900 0.179 0.000 1.126 12 G CA -0.472 44.695 45.100 0.111 0.000 0.889 12 G HN 0.791 nan 8.290 nan 0.000 0.457 13 A N 4.356 127.320 122.820 0.241 0.000 3.041 13 A HA 0.539 4.854 4.320 -0.009 0.000 0.307 13 A C -1.883 175.969 177.584 0.446 0.000 1.116 13 A CA -1.134 51.156 52.037 0.422 0.000 1.001 13 A CB 0.300 19.455 19.000 0.258 0.000 1.112 13 A HN 0.496 nan 8.150 nan 0.000 0.556 14 P HA -0.026 nan 4.420 nan 0.000 0.225 14 P C -0.859 176.696 177.300 0.425 0.000 1.054 14 P CA 1.078 64.381 63.100 0.339 0.000 1.244 14 P CB -0.535 31.324 31.700 0.266 0.000 1.310 15 F N 2.611 122.589 119.950 0.047 0.000 2.603 15 F HA 0.476 4.997 4.527 -0.009 0.000 0.317 15 F C 0.643 176.424 175.800 -0.032 0.000 1.066 15 F CA -0.640 57.304 58.000 -0.094 0.000 0.941 15 F CB 2.276 41.055 39.000 -0.369 0.000 1.291 15 F HN 0.151 nan 8.300 nan 0.000 0.472 16 S N 0.601 115.851 115.700 -0.750 0.000 2.760 16 S HA 0.141 4.605 4.470 -0.009 0.000 0.263 16 S C 0.653 174.877 174.600 -0.627 0.000 1.007 16 S CA -0.400 57.508 58.200 -0.485 0.000 1.358 16 S CB -0.044 63.016 63.200 -0.233 0.000 1.228 16 S HN 0.511 nan 8.310 nan 0.000 0.684 17 K N 2.464 122.180 120.400 -1.141 0.000 2.519 17 K HA 0.234 4.548 4.320 -0.009 0.000 0.196 17 K C 1.854 178.249 176.600 -0.341 0.000 1.041 17 K CA 1.041 56.941 56.287 -0.645 0.000 0.954 17 K CB -0.873 31.299 32.500 -0.546 0.000 0.774 17 K HN 0.561 nan 8.250 nan 0.000 0.480 18 G N 0.363 108.975 108.800 -0.314 0.000 2.408 18 G HA2 -0.182 3.773 3.960 -0.009 0.000 0.217 18 G HA3 -0.182 3.773 3.960 -0.009 0.000 0.217 18 G C 0.370 175.101 174.900 -0.281 0.000 1.150 18 G CA 0.615 45.663 45.100 -0.087 0.000 0.776 18 G HN 0.417 nan 8.290 nan 0.000 0.542 19 Q N -1.110 118.447 119.800 -0.405 0.000 2.528 19 Q HA 0.515 4.850 4.340 -0.009 0.000 0.289 19 Q C -2.471 173.364 176.000 -0.276 0.000 1.091 19 Q CA -1.988 53.496 55.803 -0.532 0.000 0.797 19 Q CB 1.390 29.576 28.738 -0.920 0.000 1.466 19 Q HN -0.040 nan 8.270 nan 0.000 0.436 20 P HA -0.006 nan 4.420 nan 0.000 0.242 20 P C -0.611 176.635 177.300 -0.089 0.000 1.197 20 P CA 0.420 63.447 63.100 -0.120 0.000 0.765 20 P CB 0.464 32.111 31.700 -0.087 0.000 0.936 21 R N 0.431 120.878 120.500 -0.089 0.000 2.255 21 R HA 0.503 4.837 4.340 -0.009 0.000 0.326 21 R C 0.628 176.898 176.300 -0.050 0.000 0.986 21 R CA -0.494 55.575 56.100 -0.051 0.000 0.847 21 R CB 1.295 31.581 30.300 -0.024 0.000 1.111 21 R HN -0.021 nan 8.270 nan 0.000 0.452 22 G N 0.577 109.354 108.800 -0.038 0.000 2.364 22 G HA2 0.422 4.377 3.960 -0.009 0.000 0.267 22 G HA3 0.422 4.377 3.960 -0.009 0.000 0.267 22 G C 0.648 175.539 174.900 -0.014 0.000 1.233 22 G CA 0.501 45.582 45.100 -0.032 0.000 0.885 22 G HN 0.746 nan 8.290 nan 0.000 0.490 23 G N 0.554 109.348 108.800 -0.011 0.000 3.876 23 G HA2 -0.148 3.806 3.960 -0.009 0.000 0.203 23 G HA3 -0.148 3.806 3.960 -0.009 0.000 0.203 23 G C 1.519 176.429 174.900 0.016 0.000 1.162 23 G CA 0.813 45.917 45.100 0.006 0.000 0.903 23 G HN 1.450 nan 8.290 nan 0.000 0.390 24 V N 1.620 121.542 119.914 0.013 0.000 2.418 24 V HA -0.248 3.866 4.120 -0.009 0.000 0.258 24 V C 2.655 178.778 176.094 0.049 0.000 1.088 24 V CA 2.911 65.230 62.300 0.031 0.000 1.091 24 V CB -0.923 30.918 31.823 0.030 0.000 0.669 24 V HN 0.716 nan 8.190 nan 0.000 0.461 25 E N 1.835 122.061 120.200 0.043 0.000 2.204 25 E HA -0.245 4.100 4.350 -0.009 0.000 0.194 25 E C 1.883 178.534 176.600 0.085 0.000 0.989 25 E CA 1.487 57.939 56.400 0.086 0.000 0.824 25 E CB -0.499 29.252 29.700 0.086 0.000 0.756 25 E HN 0.689 nan 8.360 nan 0.000 0.477 26 K N 0.898 121.332 120.400 0.057 0.000 2.555 26 K HA 0.035 4.350 4.320 -0.009 0.000 0.193 26 K C 1.889 178.519 176.600 0.050 0.000 1.032 26 K CA 0.467 56.785 56.287 0.050 0.000 1.004 26 K CB -0.221 32.301 32.500 0.035 0.000 0.804 26 K HN 0.284 nan 8.250 nan 0.000 0.496 27 G N 2.946 111.780 108.800 0.056 0.000 2.739 27 G HA2 -0.246 3.708 3.960 -0.009 0.000 0.216 27 G HA3 -0.246 3.708 3.960 -0.009 0.000 0.216 27 G C -1.058 173.871 174.900 0.048 0.000 1.298 27 G CA 0.738 45.869 45.100 0.051 0.000 0.804 27 G HN 0.201 nan 8.290 nan 0.000 0.623 28 P HA -0.037 nan 4.420 nan 0.000 0.220 28 P C 1.988 179.316 177.300 0.047 0.000 1.144 28 P CA 1.748 64.882 63.100 0.056 0.000 0.800 28 P CB -0.139 31.608 31.700 0.078 0.000 0.772 29 A N 0.270 123.119 122.820 0.049 0.000 1.858 29 A HA -0.138 4.177 4.320 -0.009 0.000 0.216 29 A C 2.347 179.949 177.584 0.030 0.000 1.190 29 A CA 2.255 54.315 52.037 0.040 0.000 0.617 29 A CB -1.617 17.407 19.000 0.040 0.000 0.827 29 A HN 0.209 nan 8.150 nan 0.000 0.443 30 A N -0.441 122.395 122.820 0.027 0.000 1.898 30 A HA -0.015 4.299 4.320 -0.009 0.000 0.216 30 A C 2.178 179.772 177.584 0.016 0.000 1.181 30 A CA 1.453 53.502 52.037 0.020 0.000 0.620 30 A CB -0.681 18.331 19.000 0.019 0.000 0.819 30 A HN 0.471 nan 8.150 nan 0.000 0.442 31 L N -0.964 120.269 121.223 0.016 0.000 2.081 31 L HA -0.245 4.089 4.340 -0.009 0.000 0.212 31 L C 2.932 179.810 176.870 0.012 0.000 1.080 31 L CA 1.578 56.424 54.840 0.009 0.000 0.754 31 L CB -0.457 41.606 42.059 0.007 0.000 0.893 31 L HN 0.374 nan 8.230 nan 0.000 0.433 32 R N -0.098 120.414 120.500 0.019 0.000 2.062 32 R HA -0.132 4.202 4.340 -0.009 0.000 0.229 32 R C 2.125 178.434 176.300 0.016 0.000 1.128 32 R CA 0.780 56.892 56.100 0.020 0.000 0.960 32 R CB -0.234 30.081 30.300 0.025 0.000 0.855 32 R HN 0.018 nan 8.270 nan 0.000 0.432 33 K N 0.967 121.376 120.400 0.016 0.000 2.585 33 K HA -0.045 4.270 4.320 -0.009 0.000 0.194 33 K C 1.115 177.721 176.600 0.010 0.000 1.037 33 K CA 0.892 57.187 56.287 0.013 0.000 0.964 33 K CB -0.004 32.505 32.500 0.014 0.000 0.787 33 K HN 0.192 nan 8.250 nan 0.000 0.488 34 A N -1.160 121.665 122.820 0.009 0.000 2.343 34 A HA 0.408 4.723 4.320 -0.009 0.000 0.223 34 A C 1.153 178.740 177.584 0.006 0.000 1.214 34 A CA 0.331 52.371 52.037 0.006 0.000 0.900 34 A CB 0.036 19.039 19.000 0.004 0.000 0.942 34 A HN 0.358 nan 8.150 nan 0.000 0.507 35 G N -0.608 108.197 108.800 0.009 0.000 2.140 35 G HA2 -0.189 3.766 3.960 -0.009 0.000 0.211 35 G HA3 -0.189 3.766 3.960 -0.009 0.000 0.211 35 G C 0.682 175.589 174.900 0.011 0.000 1.013 35 G CA 0.432 45.538 45.100 0.010 0.000 0.705 35 G HN 0.889 nan 8.290 nan 0.000 0.508 36 L N 0.478 121.708 121.223 0.012 0.000 2.013 36 L HA -0.037 4.298 4.340 -0.009 0.000 0.212 36 L C 2.786 179.671 176.870 0.025 0.000 1.073 36 L CA 3.040 57.888 54.840 0.014 0.000 0.753 36 L CB -0.845 41.222 42.059 0.013 0.000 0.890 36 L HN 0.370 nan 8.230 nan 0.000 0.432 37 V N -0.080 119.848 119.914 0.024 0.000 2.214 37 V HA -0.324 3.790 4.120 -0.009 0.000 0.245 37 V C 2.512 178.619 176.094 0.022 0.000 1.047 37 V CA 2.014 64.329 62.300 0.025 0.000 0.998 37 V CB -1.007 30.829 31.823 0.022 0.000 0.633 37 V HN 0.427 nan 8.190 nan 0.000 0.446 38 E N 0.544 120.754 120.200 0.018 0.000 2.095 38 E HA -0.289 4.056 4.350 -0.009 0.000 0.212 38 E C 2.138 178.749 176.600 0.019 0.000 1.044 38 E CA 2.079 58.488 56.400 0.016 0.000 0.857 38 E CB -0.438 29.269 29.700 0.013 0.000 0.764 38 E HN 0.579 nan 8.360 nan 0.000 0.462 39 K N 0.199 120.610 120.400 0.018 0.000 2.020 39 K HA -0.161 4.154 4.320 -0.009 0.000 0.212 39 K C 2.318 178.936 176.600 0.030 0.000 1.050 39 K CA 1.376 57.674 56.287 0.019 0.000 0.929 39 K CB -0.457 32.051 32.500 0.013 0.000 0.714 39 K HN 0.108 nan 8.250 nan 0.000 0.443 40 L N 1.356 122.602 121.223 0.039 0.000 2.081 40 L HA -0.266 4.068 4.340 -0.009 0.000 0.212 40 L C 2.384 179.279 176.870 0.042 0.000 1.080 40 L CA 1.500 56.373 54.840 0.055 0.000 0.754 40 L CB -0.294 41.799 42.059 0.058 0.000 0.893 40 L HN 0.225 nan 8.230 nan 0.000 0.433 41 K N -0.173 120.245 120.400 0.031 0.000 2.026 41 K HA -0.192 4.123 4.320 -0.009 0.000 0.208 41 K C 1.831 178.453 176.600 0.035 0.000 1.048 41 K CA 1.333 57.637 56.287 0.028 0.000 0.929 41 K CB -0.153 32.358 32.500 0.019 0.000 0.713 41 K HN 0.338 nan 8.250 nan 0.000 0.439 42 E N 0.786 121.005 120.200 0.033 0.000 2.393 42 E HA -0.141 4.203 4.350 -0.009 0.000 0.201 42 E C 0.962 177.589 176.600 0.044 0.000 1.025 42 E CA 1.084 57.504 56.400 0.033 0.000 0.856 42 E CB -0.244 29.472 29.700 0.027 0.000 0.771 42 E HN 0.434 nan 8.360 nan 0.000 0.526 43 T N -1.271 113.320 114.554 0.062 0.000 2.814 43 T HA 0.051 4.396 4.350 -0.009 0.000 0.284 43 T C 1.028 175.794 174.700 0.109 0.000 0.998 43 T CA -0.397 61.760 62.100 0.095 0.000 0.935 43 T CB 1.114 70.067 68.868 0.141 0.000 1.167 43 T HN 0.140 nan 8.240 nan 0.000 0.545 44 E N -1.103 119.187 120.200 0.151 0.000 2.512 44 E HA 0.070 4.415 4.350 -0.009 0.000 0.195 44 E C -0.657 175.943 176.600 -0.001 0.000 1.083 44 E CA -0.100 56.342 56.400 0.069 0.000 0.873 44 E CB -0.346 29.383 29.700 0.047 0.000 0.897 44 E HN 0.598 nan 8.360 nan 0.000 0.514 45 Y N 1.098 121.380 120.300 -0.030 0.000 2.352 45 Y HA 0.262 4.806 4.550 -0.010 0.000 0.326 45 Y C 0.452 176.297 175.900 -0.092 0.000 1.166 45 Y CA -1.339 56.709 58.100 -0.087 0.000 1.182 45 Y CB 1.044 39.387 38.460 -0.196 0.000 1.216 45 Y HN -0.059 nan 8.280 nan 0.000 0.474 46 N N 1.928 120.638 118.700 0.016 0.000 2.408 46 N HA 0.294 5.028 4.740 -0.009 0.000 0.257 46 N C -1.413 174.094 175.510 -0.005 0.000 1.064 46 N CA 0.063 53.109 53.050 -0.006 0.000 0.952 46 N CB 0.890 39.358 38.487 -0.031 0.000 1.093 46 N HN 0.332 nan 8.380 nan 0.000 0.490 47 V N 3.126 123.035 119.914 -0.009 0.000 2.667 47 V HA 0.588 4.702 4.120 -0.009 0.000 0.308 47 V C 0.374 176.463 176.094 -0.007 0.000 1.048 47 V CA -0.905 61.381 62.300 -0.023 0.000 0.928 47 V CB 2.115 33.924 31.823 -0.022 0.000 1.004 47 V HN 0.522 nan 8.190 nan 0.000 0.444 48 R N 1.504 122.003 120.500 -0.001 0.000 2.604 48 R HA 0.367 4.702 4.340 -0.009 0.000 0.281 48 R C -1.911 174.408 176.300 0.032 0.000 1.020 48 R CA -0.581 55.527 56.100 0.013 0.000 0.899 48 R CB 2.121 32.431 30.300 0.017 0.000 1.205 48 R HN 0.826 nan 8.270 nan 0.000 0.450 49 D N 2.147 122.567 120.400 0.033 0.000 2.373 49 D HA 0.064 4.699 4.640 -0.009 0.000 0.227 49 D C 0.294 176.637 176.300 0.072 0.000 1.091 49 D CA -0.067 53.965 54.000 0.053 0.000 0.840 49 D CB 0.873 41.694 40.800 0.035 0.000 1.060 49 D HN 0.589 nan 8.370 nan 0.000 0.502 50 H N 3.659 122.728 119.070 -0.001 0.000 2.547 50 H HA 0.137 4.687 4.556 -0.009 0.000 0.266 50 H C 0.841 176.161 175.328 -0.013 0.000 0.988 50 H CA 1.087 57.130 56.048 -0.007 0.000 1.147 50 H CB 0.033 29.793 29.762 -0.003 0.000 1.365 50 H HN 0.695 nan 8.280 nan 0.000 0.589 51 G N 0.999 109.867 108.800 0.114 0.000 2.750 51 G HA2 -0.246 3.709 3.960 -0.009 0.000 0.228 51 G HA3 -0.246 3.709 3.960 -0.009 0.000 0.228 51 G C -1.124 173.848 174.900 0.120 0.000 1.367 51 G CA -0.057 45.087 45.100 0.074 0.000 0.871 51 G HN 0.454 nan 8.290 nan 0.000 0.560 52 D N 0.720 121.158 120.400 0.064 0.000 2.303 52 D HA 0.506 5.140 4.640 -0.009 0.000 0.236 52 D C 1.311 177.590 176.300 -0.036 0.000 1.068 52 D CA -0.382 53.645 54.000 0.046 0.000 0.830 52 D CB 1.145 41.975 40.800 0.050 0.000 1.109 52 D HN 0.553 nan 8.370 nan 0.000 0.496 53 L N 0.908 122.066 121.223 -0.108 0.000 2.498 53 L HA 0.147 4.482 4.340 -0.009 0.000 0.293 53 L C 0.788 177.312 176.870 -0.578 0.000 1.271 53 L CA 0.141 54.759 54.840 -0.370 0.000 0.831 53 L CB 0.057 41.754 42.059 -0.604 0.000 1.091 53 L HN 0.346 nan 8.230 nan 0.000 0.535 54 A N 1.906 124.359 122.820 -0.611 0.000 2.331 54 A HA 0.698 5.013 4.320 -0.009 0.000 0.320 54 A C -1.056 176.172 177.584 -0.594 0.000 1.138 54 A CA -0.405 51.370 52.037 -0.438 0.000 0.790 54 A CB 0.554 19.436 19.000 -0.196 0.000 1.206 54 A HN 0.437 nan 8.150 nan 0.000 0.470 55 F N 3.007 122.978 119.950 0.035 0.000 2.311 55 F HA 0.357 4.878 4.527 -0.009 0.000 0.371 55 F C 0.695 176.522 175.800 0.046 0.000 1.083 55 F CA -0.886 57.129 58.000 0.025 0.000 1.113 55 F CB 1.271 40.311 39.000 0.068 0.000 1.349 55 F HN 0.464 nan 8.300 nan 0.000 0.470 56 V N -0.234 119.765 119.914 0.140 0.000 2.644 56 V HA 0.017 4.131 4.120 -0.009 0.000 0.305 56 V C 0.283 176.455 176.094 0.130 0.000 1.053 56 V CA -0.276 62.083 62.300 0.097 0.000 1.186 56 V CB 0.533 32.383 31.823 0.046 0.000 0.895 56 V HN 0.587 nan 8.190 nan 0.000 0.490 57 D N 3.784 124.252 120.400 0.113 0.000 2.316 57 D HA 0.258 4.893 4.640 -0.009 0.000 0.245 57 D C -0.180 176.169 176.300 0.081 0.000 1.171 57 D CA -0.193 53.876 54.000 0.114 0.000 0.856 57 D CB 1.773 42.634 40.800 0.101 0.000 1.090 57 D HN 0.588 nan 8.370 nan 0.000 0.476 58 V N 7.452 127.416 119.914 0.083 0.000 2.409 58 V HA 0.055 4.170 4.120 -0.009 0.000 0.270 58 V C -1.546 174.584 176.094 0.059 0.000 1.019 58 V CA -0.947 61.391 62.300 0.063 0.000 1.066 58 V CB 0.296 32.157 31.823 0.062 0.000 1.021 58 V HN 0.463 nan 8.190 nan 0.000 0.476 59 P HA 0.009 nan 4.420 nan 0.000 0.266 59 P C 0.189 177.516 177.300 0.046 0.000 1.195 59 P CA 0.007 63.133 63.100 0.044 0.000 0.768 59 P CB 0.193 31.915 31.700 0.036 0.000 0.838 60 N N 0.991 119.718 118.700 0.044 0.000 2.642 60 N HA -0.212 4.523 4.740 -0.009 0.000 0.269 60 N C -0.740 174.805 175.510 0.058 0.000 1.073 60 N CA 0.503 53.581 53.050 0.047 0.000 0.748 60 N CB -1.369 37.144 38.487 0.042 0.000 0.894 60 N HN 0.370 nan 8.380 nan 0.000 0.548 61 D N 0.886 121.324 120.400 0.065 0.000 2.374 61 D HA 0.170 4.805 4.640 -0.009 0.000 0.240 61 D C -0.594 175.760 176.300 0.090 0.000 1.229 61 D CA 0.084 54.133 54.000 0.082 0.000 0.895 61 D CB 0.336 41.188 40.800 0.088 0.000 1.046 61 D HN 0.352 nan 8.370 nan 0.000 0.498 62 S N 4.398 120.159 115.700 0.102 0.000 2.528 62 S HA 0.258 4.723 4.470 -0.009 0.000 0.277 62 S C -2.220 172.470 174.600 0.150 0.000 1.297 62 S CA -1.097 57.170 58.200 0.111 0.000 1.052 62 S CB 1.200 64.468 63.200 0.112 0.000 0.917 62 S HN 0.357 nan 8.310 nan 0.000 0.492 63 P HA 0.090 nan 4.420 nan 0.000 0.256 63 P C -0.354 177.054 177.300 0.180 0.000 1.688 63 P CA -0.359 62.826 63.100 0.142 0.000 1.162 63 P CB -0.523 31.226 31.700 0.080 0.000 1.870 64 F N 4.756 124.765 119.950 0.099 0.000 2.392 64 F HA -0.141 4.381 4.527 -0.009 0.000 0.318 64 F C 1.197 177.046 175.800 0.081 0.000 1.209 64 F CA 0.884 58.945 58.000 0.101 0.000 0.914 64 F CB -1.072 38.015 39.000 0.145 0.000 1.103 64 F HN 0.484 nan 8.300 nan 0.000 0.591 65 Q N 2.216 121.879 119.800 -0.228 0.000 1.351 65 Q HA -0.360 3.975 4.340 -0.009 0.000 0.305 65 Q C 1.312 177.243 176.000 -0.115 0.000 0.944 65 Q CA 1.519 57.160 55.803 -0.269 0.000 0.833 65 Q CB -1.469 26.965 28.738 -0.506 0.000 3.590 65 Q HN 0.594 nan 8.270 nan 0.000 0.523 66 I N 0.768 121.272 120.570 -0.110 0.000 2.400 66 I HA -0.040 4.125 4.170 -0.009 0.000 0.248 66 I C 0.902 177.021 176.117 0.003 0.000 1.109 66 I CA 0.462 61.737 61.300 -0.042 0.000 1.425 66 I CB 0.190 38.164 38.000 -0.044 0.000 1.094 66 I HN 0.235 nan 8.210 nan 0.000 0.425 67 V N 3.737 123.663 119.914 0.020 0.000 2.742 67 V HA -0.198 3.917 4.120 -0.009 0.000 0.302 67 V C 0.363 176.540 176.094 0.139 0.000 1.133 67 V CA 0.997 63.362 62.300 0.107 0.000 1.284 67 V CB -0.867 31.097 31.823 0.236 0.000 0.850 67 V HN 0.294 nan 8.190 nan 0.000 0.494 68 K N 3.986 124.453 120.400 0.113 0.000 2.185 68 K HA 0.407 4.722 4.320 -0.009 0.000 0.240 68 K C 0.675 177.362 176.600 0.145 0.000 0.983 68 K CA -0.948 55.404 56.287 0.108 0.000 0.873 68 K CB 0.623 33.151 32.500 0.047 0.000 1.118 68 K HN 0.645 nan 8.250 nan 0.000 0.441 69 N N 1.096 119.875 118.700 0.132 0.000 2.685 69 N HA -0.164 4.571 4.740 -0.009 0.000 0.251 69 N C -1.708 173.936 175.510 0.224 0.000 1.020 69 N CA 0.597 53.734 53.050 0.145 0.000 0.762 69 N CB -1.082 37.460 38.487 0.092 0.000 0.958 69 N HN 0.565 nan 8.380 nan 0.000 0.539 70 P HA -0.198 nan 4.420 nan 0.000 0.217 70 P C 1.250 178.710 177.300 0.266 0.000 1.148 70 P CA 1.410 64.803 63.100 0.488 0.000 0.828 70 P CB 0.138 32.166 31.700 0.547 0.000 0.783 71 R N -0.197 120.393 120.500 0.150 0.000 2.073 71 R HA 0.021 4.356 4.340 -0.009 0.000 0.229 71 R C 2.743 179.053 176.300 0.016 0.000 1.120 71 R CA 1.380 57.501 56.100 0.035 0.000 0.967 71 R CB -0.811 29.525 30.300 0.061 0.000 0.862 71 R HN 0.193 nan 8.270 nan 0.000 0.436 72 S N 0.815 116.577 115.700 0.105 0.000 2.359 72 S HA -0.097 4.368 4.470 -0.009 0.000 0.224 72 S C 2.029 176.724 174.600 0.158 0.000 1.035 72 S CA 1.327 59.624 58.200 0.160 0.000 1.018 72 S CB -0.142 63.200 63.200 0.237 0.000 0.876 72 S HN 0.072 nan 8.310 nan 0.000 0.448 73 V N 1.418 121.478 119.914 0.244 0.000 3.141 73 V HA -0.006 4.109 4.120 -0.009 0.000 0.265 73 V C 2.264 178.261 176.094 -0.162 0.000 1.126 73 V CA 1.456 63.889 62.300 0.222 0.000 1.141 73 V CB -1.096 31.017 31.823 0.484 0.000 0.743 73 V HN 0.582 nan 8.190 nan 0.000 0.492 74 G N -0.103 108.432 108.800 -0.443 0.000 2.510 74 G HA2 -0.125 3.830 3.960 -0.009 0.000 0.212 74 G HA3 -0.125 3.830 3.960 -0.009 0.000 0.212 74 G C 1.562 176.364 174.900 -0.163 0.000 1.151 74 G CA 0.506 45.222 45.100 -0.641 0.000 0.817 74 G HN 0.444 nan 8.290 nan 0.000 0.534 75 K N 1.244 121.526 120.400 -0.196 0.000 2.137 75 K HA 0.335 4.649 4.320 -0.009 0.000 0.202 75 K C 2.555 179.024 176.600 -0.219 0.000 1.052 75 K CA 1.260 57.420 56.287 -0.211 0.000 0.961 75 K CB -0.532 31.905 32.500 -0.105 0.000 0.741 75 K HN 0.097 nan 8.250 nan 0.000 0.452 76 A N 1.172 123.832 122.820 -0.266 0.000 1.902 76 A HA -0.158 4.156 4.320 -0.009 0.000 0.217 76 A C 1.983 179.375 177.584 -0.319 0.000 1.181 76 A CA 1.786 53.583 52.037 -0.400 0.000 0.623 76 A CB -0.672 17.444 19.000 -1.472 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 N N -0.630 117.909 118.700 -0.268 0.000 2.270 77 N HA -0.139 4.595 4.740 -0.009 0.000 0.181 77 N C 1.812 177.189 175.510 -0.222 0.000 1.016 77 N CA 1.416 54.458 53.050 -0.014 0.000 0.870 77 N CB -0.175 38.523 38.487 0.352 0.000 0.979 77 N HN 0.800 nan 8.380 nan 0.000 0.431 78 E N 1.236 120.973 120.200 -0.771 0.000 2.028 78 E HA -0.209 4.136 4.350 -0.009 0.000 0.191 78 E C 1.967 178.147 176.600 -0.700 0.000 0.988 78 E CA 0.921 56.332 56.400 -1.648 0.000 0.799 78 E CB -0.060 28.523 29.700 -1.863 0.000 0.755 78 E HN 0.285 nan 8.360 nan 0.000 0.447 79 Q N 0.232 119.793 119.800 -0.399 0.000 2.112 79 Q HA -0.227 4.107 4.340 -0.009 0.000 0.206 79 Q C 2.311 178.241 176.000 -0.117 0.000 0.987 79 Q CA 1.699 57.385 55.803 -0.195 0.000 0.858 79 Q CB -0.185 28.505 28.738 -0.080 0.000 0.905 79 Q HN 0.372 nan 8.270 nan 0.000 0.420 80 L N 0.787 121.977 121.223 -0.055 0.000 1.961 80 L HA -0.117 4.218 4.340 -0.009 0.000 0.210 80 L C 2.379 179.241 176.870 -0.014 0.000 1.072 80 L CA 2.461 57.305 54.840 0.006 0.000 0.749 80 L CB -1.301 40.799 42.059 0.069 0.000 0.889 80 L HN 0.291 nan 8.230 nan 0.000 0.432 81 A N -0.307 122.512 122.820 -0.002 0.000 1.929 81 A HA -0.340 3.974 4.320 -0.009 0.000 0.221 81 A C 2.453 180.052 177.584 0.025 0.000 1.211 81 A CA 3.008 55.083 52.037 0.063 0.000 0.657 81 A CB -1.528 17.561 19.000 0.148 0.000 0.827 81 A HN 0.714 nan 8.150 nan 0.000 0.462 82 A N -0.794 121.998 122.820 -0.046 0.000 1.851 82 A HA -0.059 4.256 4.320 -0.009 0.000 0.216 82 A C 2.238 179.813 177.584 -0.015 0.000 1.195 82 A CA 2.176 54.193 52.037 -0.033 0.000 0.622 82 A CB -1.233 17.722 19.000 -0.075 0.000 0.831 82 A HN 0.657 nan 8.150 nan 0.000 0.444 83 V N -0.275 119.616 119.914 -0.038 0.000 2.380 83 V HA -0.264 3.850 4.120 -0.009 0.000 0.251 83 V C 2.524 178.588 176.094 -0.049 0.000 1.063 83 V CA 2.033 64.299 62.300 -0.057 0.000 1.055 83 V CB -1.045 30.682 31.823 -0.160 0.000 0.657 83 V HN 0.369 nan 8.190 nan 0.000 0.455 84 V N 0.322 120.224 119.914 -0.020 0.000 2.270 84 V HA -0.237 3.877 4.120 -0.009 0.000 0.245 84 V C 2.770 178.889 176.094 0.041 0.000 1.043 84 V CA 2.045 64.352 62.300 0.012 0.000 1.014 84 V CB -1.203 30.656 31.823 0.061 0.000 0.645 84 V HN 0.556 nan 8.190 nan 0.000 0.447 85 A N -0.297 122.561 122.820 0.064 0.000 1.986 85 A HA -0.300 4.014 4.320 -0.009 0.000 0.220 85 A C 2.137 179.755 177.584 0.056 0.000 1.171 85 A CA 2.257 54.342 52.037 0.079 0.000 0.640 85 A CB -0.538 18.508 19.000 0.075 0.000 0.811 85 A HN 0.580 nan 8.150 nan 0.000 0.451 86 E N 0.104 120.327 120.200 0.039 0.000 2.017 86 E HA -0.161 4.184 4.350 -0.009 0.000 0.193 86 E C 2.278 178.903 176.600 0.041 0.000 0.997 86 E CA 2.476 58.898 56.400 0.037 0.000 0.804 86 E CB -0.602 29.121 29.700 0.037 0.000 0.757 86 E HN 0.691 nan 8.360 nan 0.000 0.448 87 T N -1.491 113.086 114.554 0.038 0.000 2.904 87 T HA -0.088 4.256 4.350 -0.009 0.000 0.267 87 T C 1.766 176.494 174.700 0.047 0.000 1.059 87 T CA 0.813 62.937 62.100 0.040 0.000 1.137 87 T CB -0.210 68.674 68.868 0.027 0.000 0.879 87 T HN 0.016 nan 8.240 nan 0.000 0.467 88 Q N 1.264 121.098 119.800 0.056 0.000 2.181 88 Q HA -0.060 4.275 4.340 -0.009 0.000 0.205 88 Q C 2.263 178.333 176.000 0.116 0.000 0.980 88 Q CA 1.450 57.317 55.803 0.106 0.000 0.862 88 Q CB -0.340 28.491 28.738 0.154 0.000 0.905 88 Q HN 0.691 nan 8.270 nan 0.000 0.429 89 K N 0.727 121.167 120.400 0.068 0.000 2.002 89 K HA -0.110 4.204 4.320 -0.009 0.000 0.209 89 K C 1.435 178.059 176.600 0.040 0.000 1.048 89 K CA 1.254 57.565 56.287 0.039 0.000 0.930 89 K CB 0.024 32.541 32.500 0.028 0.000 0.714 89 K HN 0.144 nan 8.250 nan 0.000 0.438 90 N N -0.033 118.692 118.700 0.041 0.000 2.585 90 N HA -0.082 4.653 4.740 -0.009 0.000 0.188 90 N C 0.962 176.498 175.510 0.043 0.000 1.102 90 N CA 1.333 54.404 53.050 0.035 0.000 0.920 90 N CB 0.309 38.815 38.487 0.031 0.000 0.963 90 N HN 0.581 nan 8.380 nan 0.000 0.447 91 G N 0.494 109.335 108.800 0.068 0.000 2.157 91 G HA2 -0.282 3.673 3.960 -0.009 0.000 0.239 91 G HA3 -0.282 3.673 3.960 -0.009 0.000 0.239 91 G C 0.355 175.297 174.900 0.071 0.000 0.982 91 G CA 0.642 45.794 45.100 0.086 0.000 0.650 91 G HN 0.558 nan 8.290 nan 0.000 0.527 92 T N -0.959 113.627 114.554 0.054 0.000 2.899 92 T HA 0.702 5.047 4.350 -0.009 0.000 0.284 92 T C 0.569 175.285 174.700 0.027 0.000 1.004 92 T CA -0.752 61.368 62.100 0.035 0.000 1.043 92 T CB 1.677 70.558 68.868 0.022 0.000 1.013 92 T HN 0.513 nan 8.240 nan 0.000 0.518 93 I N 3.027 123.608 120.570 0.018 0.000 2.325 93 I HA 0.225 4.390 4.170 -0.009 0.000 0.291 93 I C 0.760 176.881 176.117 0.008 0.000 1.019 93 I CA -0.689 60.621 61.300 0.017 0.000 1.302 93 I CB 1.251 39.290 38.000 0.065 0.000 1.401 93 I HN 0.818 nan 8.210 nan 0.000 0.485 94 S N 6.032 121.724 115.700 -0.014 0.000 2.489 94 S HA 0.455 4.920 4.470 -0.009 0.000 0.277 94 S C -0.304 174.336 174.600 0.067 0.000 1.230 94 S CA -0.766 57.440 58.200 0.009 0.000 1.053 94 S CB 1.263 64.450 63.200 -0.022 0.000 0.955 94 S HN 0.360 nan 8.310 nan 0.000 0.488 95 V N 4.168 124.132 119.914 0.084 0.000 2.250 95 V HA 0.252 4.367 4.120 -0.009 0.000 0.268 95 V C -0.028 176.105 176.094 0.064 0.000 1.043 95 V CA -0.853 61.510 62.300 0.105 0.000 0.814 95 V CB 0.486 32.420 31.823 0.184 0.000 1.072 95 V HN 0.828 nan 8.190 nan 0.000 0.451 96 V N 5.826 125.776 119.914 0.060 0.000 2.614 96 V HA 0.299 4.414 4.120 -0.009 0.000 0.291 96 V C 0.176 176.299 176.094 0.049 0.000 1.049 96 V CA -0.122 62.218 62.300 0.066 0.000 1.038 96 V CB 1.265 33.149 31.823 0.102 0.000 0.980 96 V HN 0.607 nan 8.190 nan 0.000 0.481 97 L N 4.707 125.967 121.223 0.061 0.000 2.319 97 L HA 0.648 4.982 4.340 -0.009 0.000 0.281 97 L C 0.728 177.646 176.870 0.080 0.000 1.005 97 L CA -0.271 54.599 54.840 0.051 0.000 0.828 97 L CB 1.418 43.508 42.059 0.051 0.000 1.227 97 L HN 0.772 nan 8.230 nan 0.000 0.415 98 G N 1.132 109.971 108.800 0.064 0.000 2.547 98 G HA2 0.618 4.572 3.960 -0.009 0.000 0.291 98 G HA3 0.618 4.572 3.960 -0.009 0.000 0.291 98 G C 0.085 175.040 174.900 0.091 0.000 1.211 98 G CA -0.080 45.078 45.100 0.096 0.000 0.950 98 G HN 0.912 nan 8.290 nan 0.000 0.504 99 G N -0.143 108.722 108.800 0.108 0.000 2.778 99 G HA2 0.189 4.143 3.960 -0.009 0.000 0.686 99 G HA3 0.189 4.143 3.960 -0.009 0.000 0.686 99 G C -0.080 174.903 174.900 0.139 0.000 1.309 99 G CA 0.294 45.481 45.100 0.144 0.000 0.904 99 G HN 1.353 nan 8.290 nan 0.000 0.593 100 D N -0.337 120.155 120.400 0.153 0.000 2.349 100 D HA 0.113 4.748 4.640 -0.009 0.000 0.239 100 D C 1.201 177.667 176.300 0.275 0.000 1.315 100 D CA 0.438 54.559 54.000 0.202 0.000 0.937 100 D CB 0.276 41.195 40.800 0.198 0.000 1.133 100 D HN 0.646 nan 8.370 nan 0.000 0.489 101 H N -1.754 117.428 119.070 0.186 0.000 2.551 101 H HA 0.000 4.551 4.556 -0.008 0.000 0.266 101 H C 1.258 176.720 175.328 0.222 0.000 0.977 101 H CA 0.370 56.511 56.048 0.155 0.000 1.163 101 H CB 0.337 30.162 29.762 0.105 0.000 1.381 101 H HN 0.452 nan 8.280 nan 0.000 0.581 102 S N -0.193 115.718 115.700 0.352 0.000 2.603 102 S HA -0.062 4.402 4.470 -0.009 0.000 0.229 102 S C 1.555 176.304 174.600 0.248 0.000 0.972 102 S CA 0.195 58.549 58.200 0.257 0.000 0.935 102 S CB -0.100 63.251 63.200 0.252 0.000 0.769 102 S HN 0.308 nan 8.310 nan 0.000 0.536 103 M N 1.238 121.000 119.600 0.271 0.000 2.628 103 M HA 0.360 4.835 4.480 -0.009 0.000 0.232 103 M C 2.003 178.449 176.300 0.243 0.000 1.128 103 M CA -0.038 55.376 55.300 0.190 0.000 1.040 103 M CB -1.469 31.220 32.600 0.149 0.000 1.608 103 M HN 0.546 nan 8.290 nan 0.000 0.507 104 A N 0.673 123.678 122.820 0.308 0.000 1.897 104 A HA -0.072 4.243 4.320 -0.009 0.000 0.215 104 A C 2.163 179.926 177.584 0.298 0.000 1.181 104 A CA 0.925 53.177 52.037 0.359 0.000 0.620 104 A CB -0.490 18.793 19.000 0.470 0.000 0.821 104 A HN 0.429 nan 8.150 nan 0.000 0.443 105 I N -0.112 120.609 120.570 0.252 0.000 2.145 105 I HA -0.310 3.855 4.170 -0.009 0.000 0.244 105 I C 2.624 178.939 176.117 0.330 0.000 1.075 105 I CA 1.411 62.858 61.300 0.245 0.000 1.332 105 I CB -0.939 37.192 38.000 0.218 0.000 1.033 105 I HN 0.423 nan 8.210 nan 0.000 0.410 106 G N -0.200 108.801 108.800 0.334 0.000 2.679 106 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.214 106 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.214 106 G C 1.649 176.695 174.900 0.244 0.000 1.315 106 G CA 1.077 46.370 45.100 0.320 0.000 0.836 106 G HN 0.390 nan 8.290 nan 0.000 0.580 107 S N 0.375 116.200 115.700 0.208 0.000 2.426 107 S HA -0.266 4.199 4.470 -0.009 0.000 0.253 107 S C 2.405 177.107 174.600 0.169 0.000 1.104 107 S CA 2.090 60.418 58.200 0.212 0.000 1.158 107 S CB -0.439 62.930 63.200 0.282 0.000 1.043 107 S HN 0.354 nan 8.310 nan 0.000 0.443 108 I N 0.388 121.019 120.570 0.103 0.000 2.233 108 I HA -0.102 4.063 4.170 -0.009 0.000 0.243 108 I C 2.704 178.844 176.117 0.038 0.000 1.093 108 I CA 1.178 62.413 61.300 -0.107 0.000 1.380 108 I CB -0.687 37.277 38.000 -0.060 0.000 1.067 108 I HN 0.295 nan 8.210 nan 0.000 0.413 109 S N 1.056 116.843 115.700 0.144 0.000 2.353 109 S HA -0.170 4.294 4.470 -0.009 0.000 0.222 109 S C 2.157 176.869 174.600 0.187 0.000 1.035 109 S CA 1.653 59.963 58.200 0.183 0.000 1.025 109 S CB -0.916 62.469 63.200 0.308 0.000 0.902 109 S HN 0.640 nan 8.310 nan 0.000 0.440 110 G N 0.597 109.518 108.800 0.202 0.000 2.491 110 G HA2 -0.315 3.639 3.960 -0.009 0.000 0.218 110 G HA3 -0.315 3.639 3.960 -0.009 0.000 0.218 110 G C 1.138 176.158 174.900 0.200 0.000 1.180 110 G CA 1.425 46.626 45.100 0.169 0.000 0.774 110 G HN 0.694 nan 8.290 nan 0.000 0.562 111 H N 0.775 119.892 119.070 0.078 0.000 2.289 111 H HA -0.115 4.436 4.556 -0.009 0.000 0.296 111 H C 2.901 178.297 175.328 0.112 0.000 1.091 111 H CA 1.272 57.377 56.048 0.094 0.000 1.274 111 H CB -0.051 29.726 29.762 0.025 0.000 1.364 111 H HN 0.341 nan 8.280 nan 0.000 0.490 112 A N 1.244 124.130 122.820 0.110 0.000 1.927 112 A HA -0.305 4.010 4.320 -0.009 0.000 0.220 112 A C 2.384 180.022 177.584 0.089 0.000 1.185 112 A CA 2.030 54.088 52.037 0.035 0.000 0.639 112 A CB -0.749 18.265 19.000 0.024 0.000 0.820 112 A HN 0.529 nan 8.150 nan 0.000 0.451 113 R N -0.992 119.575 120.500 0.111 0.000 2.143 113 R HA -0.184 4.150 4.340 -0.009 0.000 0.239 113 R C 1.989 178.324 176.300 0.058 0.000 1.126 113 R CA 2.030 58.181 56.100 0.086 0.000 0.927 113 R CB -0.907 29.450 30.300 0.095 0.000 0.860 113 R HN 0.404 nan 8.270 nan 0.000 0.433 114 V N -0.287 119.678 119.914 0.085 0.000 2.626 114 V HA -0.159 3.955 4.120 -0.009 0.000 0.252 114 V C 0.067 176.010 176.094 -0.253 0.000 1.067 114 V CA 1.491 63.764 62.300 -0.046 0.000 1.081 114 V CB -0.629 31.209 31.823 0.026 0.000 0.686 114 V HN 0.385 nan 8.190 nan 0.000 0.468 115 H N -0.385 118.743 119.070 0.096 0.000 2.808 115 H HA 0.274 4.825 4.556 -0.008 0.000 0.268 115 H C -2.171 173.149 175.328 -0.014 0.000 1.306 115 H CA -1.349 54.727 56.048 0.048 0.000 1.565 115 H CB 1.236 31.042 29.762 0.072 0.000 1.632 115 H HN 0.050 nan 8.280 nan 0.000 0.525 116 P HA -0.046 nan 4.420 nan 0.000 0.249 116 P C 0.182 177.497 177.300 0.025 0.000 1.229 116 P CA 0.521 63.641 63.100 0.033 0.000 0.788 116 P CB 0.574 32.288 31.700 0.023 0.000 1.072 117 D N -0.203 120.225 120.400 0.048 0.000 2.360 117 D HA -0.002 4.633 4.640 -0.009 0.000 0.210 117 D C 1.054 177.367 176.300 0.021 0.000 1.047 117 D CA -0.138 53.883 54.000 0.034 0.000 0.854 117 D CB -0.807 40.023 40.800 0.049 0.000 0.936 117 D HN 0.099 nan 8.370 nan 0.000 0.514 118 L N 1.393 122.617 121.223 0.001 0.000 2.516 118 L HA 0.149 4.484 4.340 -0.009 0.000 0.288 118 L C 0.248 177.112 176.870 -0.009 0.000 1.246 118 L CA -1.513 53.300 54.840 -0.044 0.000 0.844 118 L CB -0.458 41.472 42.059 -0.215 0.000 1.106 118 L HN 0.235 nan 8.230 nan 0.000 0.509 119 C N 0.640 119.960 119.300 0.032 0.000 2.529 119 C HA 0.928 5.383 4.460 -0.009 0.000 0.329 119 C C 0.042 175.106 174.990 0.124 0.000 1.194 119 C CA -0.971 58.092 59.018 0.074 0.000 1.779 119 C CB 0.959 28.757 27.740 0.096 0.000 2.322 119 C HN 0.813 nan 8.230 nan 0.000 0.500 120 V N 2.872 122.871 119.914 0.141 0.000 2.495 120 V HA 0.501 4.616 4.120 -0.009 0.000 0.298 120 V C -0.170 176.032 176.094 0.180 0.000 1.031 120 V CA -0.321 62.106 62.300 0.212 0.000 0.871 120 V CB 1.621 33.593 31.823 0.249 0.000 0.988 120 V HN 0.829 nan 8.190 nan 0.000 0.432 121 I N 4.348 125.028 120.570 0.183 0.000 2.354 121 I HA 0.286 4.451 4.170 -0.009 0.000 0.286 121 I C -0.625 175.594 176.117 0.171 0.000 1.007 121 I CA -0.249 61.129 61.300 0.130 0.000 1.167 121 I CB 1.214 39.255 38.000 0.069 0.000 1.320 121 I HN 0.648 nan 8.210 nan 0.000 0.458 122 W N 8.275 129.542 121.300 -0.055 0.000 2.253 122 W HA 0.400 5.055 4.660 -0.008 0.000 0.348 122 W C -0.960 175.579 176.519 0.033 0.000 0.920 122 W CA -0.548 56.802 57.345 0.008 0.000 1.518 122 W CB 1.305 30.721 29.460 -0.073 0.000 1.446 122 W HN 0.162 nan 8.180 nan 0.000 0.361 123 V N 5.728 125.544 119.914 -0.163 0.000 2.370 123 V HA 0.155 4.270 4.120 -0.009 0.000 0.257 123 V C 0.064 175.952 176.094 -0.343 0.000 1.064 123 V CA 0.321 62.396 62.300 -0.375 0.000 0.975 123 V CB 0.564 31.759 31.823 -1.047 0.000 1.067 123 V HN 0.371 nan 8.190 nan 0.000 0.485 124 D N 3.207 123.598 120.400 -0.014 0.000 2.623 124 D HA 0.562 5.197 4.640 -0.009 0.000 0.241 124 D C 0.525 176.859 176.300 0.056 0.000 1.241 124 D CA 0.018 54.071 54.000 0.088 0.000 0.788 124 D CB 2.671 43.728 40.800 0.427 0.000 1.413 124 D HN 0.335 nan 8.370 nan 0.000 0.429 125 A N 1.353 124.147 122.820 -0.043 0.000 1.930 125 A HA 0.053 4.368 4.320 -0.009 0.000 0.215 125 A C 0.430 177.798 177.584 -0.359 0.000 1.176 125 A CA 1.182 53.054 52.037 -0.275 0.000 0.632 125 A CB -0.469 18.236 19.000 -0.491 0.000 0.819 125 A HN 0.619 nan 8.150 nan 0.000 0.445 126 H N -1.969 117.140 119.070 0.065 0.000 2.567 126 H HA 0.455 5.006 4.556 -0.009 0.000 0.345 126 H C 1.259 176.606 175.328 0.032 0.000 1.169 126 H CA 0.155 56.216 56.048 0.021 0.000 1.227 126 H CB 1.007 30.787 29.762 0.029 0.000 1.607 126 H HN 0.133 nan 8.280 nan 0.000 0.534 127 T N -2.618 111.909 114.554 -0.046 0.000 3.044 127 T HA -0.029 4.316 4.350 -0.009 0.000 0.255 127 T C 0.188 174.822 174.700 -0.111 0.000 1.073 127 T CA 0.356 62.240 62.100 -0.359 0.000 1.125 127 T CB -0.093 68.412 68.868 -0.605 0.000 0.908 127 T HN 0.694 nan 8.240 nan 0.000 0.480 128 D N 0.382 120.772 120.400 -0.017 0.000 2.882 128 D HA -0.160 4.474 4.640 -0.009 0.000 0.229 128 D C 0.312 176.548 176.300 -0.106 0.000 1.167 128 D CA 0.418 54.394 54.000 -0.040 0.000 0.759 128 D CB -1.705 39.115 40.800 0.034 0.000 1.088 128 D HN 0.532 nan 8.370 nan 0.000 0.425 129 I N -0.489 120.022 120.570 -0.100 0.000 3.855 129 I HA -0.029 4.136 4.170 -0.009 0.000 0.327 129 I C 0.354 176.424 176.117 -0.078 0.000 1.359 129 I CA -0.178 61.069 61.300 -0.088 0.000 1.142 129 I CB 0.041 38.012 38.000 -0.048 0.000 1.041 129 I HN -0.091 nan 8.210 nan 0.000 0.403 130 N N 1.707 120.362 118.700 -0.075 0.000 2.482 130 N HA 0.125 4.860 4.740 -0.009 0.000 0.260 130 N C 0.200 175.620 175.510 -0.151 0.000 1.236 130 N CA 0.391 53.392 53.050 -0.081 0.000 0.938 130 N CB 1.063 39.518 38.487 -0.054 0.000 1.128 130 N HN 0.218 nan 8.380 nan 0.000 0.448 131 T N -2.416 112.012 114.554 -0.210 0.000 2.937 131 T HA 0.404 4.748 4.350 -0.009 0.000 0.283 131 T C -2.077 172.463 174.700 -0.266 0.000 1.012 131 T CA -1.827 60.002 62.100 -0.453 0.000 0.997 131 T CB 1.770 70.322 68.868 -0.526 0.000 1.136 131 T HN 0.091 nan 8.240 nan 0.000 0.551 132 P HA 0.125 nan 4.420 nan 0.000 0.231 132 P C 0.948 178.219 177.300 -0.049 0.000 1.158 132 P CA 0.680 63.755 63.100 -0.042 0.000 0.763 132 P CB -0.122 31.666 31.700 0.147 0.000 0.805 133 L N -2.044 119.144 121.223 -0.058 0.000 2.607 133 L HA 0.101 4.435 4.340 -0.009 0.000 0.228 133 L C 1.898 178.739 176.870 -0.048 0.000 1.123 133 L CA 1.071 55.891 54.840 -0.034 0.000 0.890 133 L CB -0.678 41.387 42.059 0.009 0.000 1.103 133 L HN 0.137 nan 8.230 nan 0.000 0.468 134 T N -5.311 109.207 114.554 -0.059 0.000 3.098 134 T HA 0.033 4.377 4.350 -0.009 0.000 0.246 134 T C 1.016 175.692 174.700 -0.040 0.000 0.983 134 T CA 0.403 62.474 62.100 -0.049 0.000 1.094 134 T CB -0.460 68.382 68.868 -0.043 0.000 1.035 134 T HN 0.170 nan 8.240 nan 0.000 0.456 135 T N 2.162 116.692 114.554 -0.040 0.000 2.870 135 T HA 0.065 4.410 4.350 -0.009 0.000 0.311 135 T C 0.716 175.403 174.700 -0.022 0.000 1.052 135 T CA 0.294 62.379 62.100 -0.024 0.000 1.131 135 T CB 0.231 69.089 68.868 -0.017 0.000 1.082 135 T HN 0.260 nan 8.240 nan 0.000 0.511 136 S N 0.676 116.369 115.700 -0.012 0.000 2.559 136 S HA 0.338 4.803 4.470 -0.009 0.000 0.226 136 S C 0.532 175.127 174.600 -0.009 0.000 1.000 136 S CA -0.197 57.996 58.200 -0.013 0.000 0.948 136 S CB 0.085 63.280 63.200 -0.008 0.000 0.870 136 S HN 1.045 nan 8.310 nan 0.000 0.497 137 S N -0.818 114.879 115.700 -0.004 0.000 2.556 137 S HA 0.642 5.107 4.470 -0.009 0.000 0.271 137 S C 0.771 175.371 174.600 0.001 0.000 1.135 137 S CA -0.394 57.804 58.200 -0.003 0.000 0.858 137 S CB 1.229 64.429 63.200 0.001 0.000 1.114 137 S HN 0.075 nan 8.310 nan 0.000 0.468 138 G N 0.918 109.718 108.800 0.000 0.000 2.598 138 G HA2 0.003 3.958 3.960 -0.009 0.000 0.215 138 G HA3 0.003 3.958 3.960 -0.009 0.000 0.215 138 G C 0.194 175.105 174.900 0.019 0.000 1.131 138 G CA -0.317 44.794 45.100 0.018 0.000 0.785 138 G HN 0.777 nan 8.290 nan 0.000 0.539 139 N N 1.190 119.884 118.700 -0.009 0.000 2.292 139 N HA -0.052 4.683 4.740 -0.009 0.000 0.284 139 N C 1.216 176.766 175.510 0.066 0.000 1.387 139 N CA 0.188 53.218 53.050 -0.033 0.000 0.961 139 N CB 0.765 39.208 38.487 -0.073 0.000 1.356 139 N HN 0.179 nan 8.380 nan 0.000 0.491 140 L N 1.324 122.576 121.223 0.048 0.000 2.201 140 L HA -0.166 4.169 4.340 -0.009 0.000 0.212 140 L C 2.126 179.063 176.870 0.112 0.000 1.105 140 L CA 0.926 55.782 54.840 0.028 0.000 0.775 140 L CB -0.428 41.637 42.059 0.010 0.000 0.913 140 L HN 0.737 nan 8.230 nan 0.000 0.440 141 H N -1.774 117.305 119.070 0.015 0.000 2.566 141 H HA -0.051 4.499 4.556 -0.009 0.000 0.285 141 H C 1.371 176.721 175.328 0.036 0.000 1.041 141 H CA 0.495 56.578 56.048 0.057 0.000 1.207 141 H CB -0.084 29.724 29.762 0.077 0.000 1.353 141 H HN 0.252 nan 8.280 nan 0.000 0.604 142 G N -0.093 108.823 108.800 0.194 0.000 4.044 142 G HA2 0.167 4.122 3.960 -0.009 0.000 0.297 142 G HA3 0.167 4.122 3.960 -0.009 0.000 0.297 142 G C 0.379 175.271 174.900 -0.012 0.000 1.101 142 G CA -0.310 44.795 45.100 0.008 0.000 0.884 142 G HN 0.493 nan 8.290 nan 0.000 0.538 143 Q N -1.106 118.674 119.800 -0.034 0.000 2.063 143 Q HA 0.059 4.393 4.340 -0.009 0.000 0.234 143 Q C -1.348 174.603 176.000 -0.082 0.000 0.748 143 Q CA -0.442 55.319 55.803 -0.070 0.000 0.915 143 Q CB 0.796 29.491 28.738 -0.072 0.000 1.188 143 Q HN 0.145 nan 8.270 nan 0.000 0.456 144 P HA -0.283 nan 4.420 nan 0.000 0.226 144 P C 1.370 178.648 177.300 -0.037 0.000 1.154 144 P CA 1.674 64.736 63.100 -0.064 0.000 0.918 144 P CB 0.036 31.764 31.700 0.048 0.000 0.790 145 V N -0.994 118.813 119.914 -0.178 0.000 2.720 145 V HA -0.245 3.869 4.120 -0.009 0.000 0.256 145 V C 2.354 178.423 176.094 -0.043 0.000 1.082 145 V CA 1.953 64.131 62.300 -0.204 0.000 1.101 145 V CB -1.692 29.916 31.823 -0.359 0.000 0.693 145 V HN 0.153 nan 8.190 nan 0.000 0.479 146 A N -0.185 122.642 122.820 0.012 0.000 1.873 146 A HA -0.136 4.179 4.320 -0.009 0.000 0.215 146 A C 1.861 179.546 177.584 0.169 0.000 1.186 146 A CA 1.554 53.596 52.037 0.009 0.000 0.616 146 A CB -0.625 18.253 19.000 -0.202 0.000 0.823 146 A HN 0.476 nan 8.150 nan 0.000 0.442 147 F N -0.165 119.765 119.950 -0.034 0.000 2.699 147 F HA 0.121 4.643 4.527 -0.009 0.000 0.298 147 F C 1.616 177.421 175.800 0.008 0.000 1.154 147 F CA 0.448 58.478 58.000 0.049 0.000 1.457 147 F CB -0.198 38.771 39.000 -0.052 0.000 1.106 147 F HN 0.109 nan 8.300 nan 0.000 0.585 148 L N -1.560 119.760 121.223 0.162 0.000 2.642 148 L HA 0.198 4.533 4.340 -0.009 0.000 0.233 148 L C 0.657 177.548 176.870 0.035 0.000 1.077 148 L CA 0.031 54.919 54.840 0.079 0.000 0.879 148 L CB 0.146 42.244 42.059 0.065 0.000 1.151 148 L HN -0.126 nan 8.230 nan 0.000 0.495 149 L N 1.323 122.564 121.223 0.031 0.000 2.367 149 L HA 0.065 4.400 4.340 -0.009 0.000 0.275 149 L C 1.213 178.093 176.870 0.017 0.000 1.129 149 L CA 0.184 55.031 54.840 0.012 0.000 0.839 149 L CB 1.383 43.445 42.059 0.004 0.000 1.133 149 L HN 0.141 nan 8.230 nan 0.000 0.453 150 K N 1.993 122.393 120.400 0.000 0.000 2.031 150 K HA -0.130 4.185 4.320 -0.009 0.000 0.205 150 K C 1.265 177.860 176.600 -0.008 0.000 1.049 150 K CA 1.186 57.467 56.287 -0.010 0.000 0.939 150 K CB 0.126 32.618 32.500 -0.014 0.000 0.717 150 K HN 0.534 nan 8.250 nan 0.000 0.438 151 E N 0.557 120.755 120.200 -0.003 0.000 2.510 151 E HA -0.126 4.219 4.350 -0.009 0.000 0.202 151 E C 0.611 177.221 176.600 0.017 0.000 1.072 151 E CA 0.580 56.979 56.400 -0.001 0.000 0.883 151 E CB 0.083 29.779 29.700 -0.007 0.000 0.818 151 E HN 0.043 nan 8.360 nan 0.000 0.548 152 L N -0.268 120.978 121.223 0.038 0.000 3.184 152 L HA 0.183 4.517 4.340 -0.009 0.000 0.283 152 L C 0.048 176.983 176.870 0.108 0.000 1.218 152 L CA -0.073 54.829 54.840 0.103 0.000 1.028 152 L CB 0.409 42.547 42.059 0.131 0.000 1.400 152 L HN -0.200 nan 8.230 nan 0.000 0.591 153 K N -0.210 120.180 120.400 -0.016 0.000 2.379 153 K HA 0.382 4.696 4.320 -0.009 0.000 0.284 153 K C 1.316 177.782 176.600 -0.224 0.000 1.044 153 K CA 0.979 57.178 56.287 -0.147 0.000 0.974 153 K CB 0.262 32.693 32.500 -0.115 0.000 0.962 153 K HN 0.243 nan 8.250 nan 0.000 0.474 154 G N 3.883 112.414 108.800 -0.448 0.000 2.257 154 G HA2 -0.297 3.658 3.960 -0.009 0.000 0.267 154 G HA3 -0.297 3.658 3.960 -0.009 0.000 0.267 154 G C 0.728 175.456 174.900 -0.287 0.000 0.984 154 G CA 0.393 45.263 45.100 -0.383 0.000 0.626 154 G HN 0.684 nan 8.290 nan 0.000 0.540 155 K N -0.068 120.233 120.400 -0.164 0.000 2.585 155 K HA 0.153 4.467 4.320 -0.009 0.000 0.194 155 K C 0.589 177.305 176.600 0.193 0.000 1.037 155 K CA 1.202 57.525 56.287 0.060 0.000 0.964 155 K CB -0.564 32.038 32.500 0.171 0.000 0.787 155 K HN 0.839 nan 8.250 nan 0.000 0.488 156 F N -1.074 118.834 119.950 -0.070 0.000 2.654 156 F HA 0.443 4.965 4.527 -0.009 0.000 0.308 156 F C -2.920 172.867 175.800 -0.022 0.000 1.108 156 F CA -3.460 54.512 58.000 -0.047 0.000 0.957 156 F CB 0.378 39.337 39.000 -0.069 0.000 1.309 156 F HN -0.268 nan 8.300 nan 0.000 0.446 157 P HA 0.003 nan 4.420 nan 0.000 0.261 157 P C -0.531 176.834 177.300 0.109 0.000 1.183 157 P CA 0.212 63.425 63.100 0.188 0.000 0.761 157 P CB 0.630 32.586 31.700 0.427 0.000 0.785 158 D N 1.723 122.058 120.400 -0.109 0.000 2.601 158 D HA -0.004 4.630 4.640 -0.009 0.000 0.229 158 D C 0.271 176.390 176.300 -0.303 0.000 1.140 158 D CA 0.534 54.406 54.000 -0.213 0.000 0.862 158 D CB 0.651 41.349 40.800 -0.171 0.000 1.192 158 D HN 0.080 nan 8.370 nan 0.000 0.480 159 V N 4.140 123.926 119.914 -0.214 0.000 2.435 159 V HA 0.214 4.328 4.120 -0.009 0.000 0.290 159 V C -2.087 174.008 176.094 0.002 0.000 1.030 159 V CA -1.833 60.297 62.300 -0.284 0.000 0.881 159 V CB 1.629 33.559 31.823 0.179 0.000 0.983 159 V HN 0.363 nan 8.190 nan 0.000 0.445 160 P HA 0.175 nan 4.420 nan 0.000 0.257 160 P C 0.950 178.326 177.300 0.126 0.000 1.189 160 P CA 1.596 64.694 63.100 -0.003 0.000 0.780 160 P CB 0.242 31.932 31.700 -0.017 0.000 0.772 161 G N 2.174 111.014 108.800 0.067 0.000 2.213 161 G HA2 -0.301 3.654 3.960 -0.009 0.000 0.226 161 G HA3 -0.301 3.654 3.960 -0.009 0.000 0.226 161 G C 0.565 175.417 174.900 -0.079 0.000 0.992 161 G CA -0.310 44.764 45.100 -0.044 0.000 0.632 161 G HN 0.434 nan 8.290 nan 0.000 0.511 162 F N 2.153 122.200 119.950 0.161 0.000 2.721 162 F HA 0.195 4.716 4.527 -0.009 0.000 0.301 162 F C 2.507 178.087 175.800 -0.368 0.000 1.096 162 F CA 1.055 58.994 58.000 -0.101 0.000 1.308 162 F CB 0.239 39.348 39.000 0.182 0.000 1.086 162 F HN 0.245 nan 8.300 nan 0.000 0.587 163 S N 1.309 117.033 115.700 0.041 0.000 2.421 163 S HA -0.304 4.160 4.470 -0.009 0.000 0.239 163 S C 1.837 176.427 174.600 -0.017 0.000 1.054 163 S CA 1.757 59.957 58.200 0.001 0.000 1.035 163 S CB -1.420 61.815 63.200 0.058 0.000 0.840 163 S HN 0.734 nan 8.310 nan 0.000 0.475 164 W N 2.050 123.392 121.300 0.071 0.000 2.611 164 W HA 0.304 4.958 4.660 -0.009 0.000 0.251 164 W C -0.199 176.371 176.519 0.085 0.000 1.265 164 W CA -0.175 57.204 57.345 0.057 0.000 1.295 164 W CB -1.040 28.440 29.460 0.033 0.000 1.129 164 W HN 0.041 nan 8.180 nan 0.000 0.630 165 V N 2.855 122.345 119.914 -0.708 0.000 2.649 165 V HA 0.222 4.336 4.120 -0.009 0.000 0.292 165 V C 0.268 176.248 176.094 -0.191 0.000 1.055 165 V CA 0.190 62.139 62.300 -0.585 0.000 1.023 165 V CB 1.221 32.611 31.823 -0.720 0.000 0.992 165 V HN -0.074 nan 8.190 nan 0.000 0.480 166 T N 6.206 120.717 114.554 -0.071 0.000 2.809 166 T HA 0.342 4.686 4.350 -0.009 0.000 0.296 166 T C -2.573 172.116 174.700 -0.018 0.000 1.015 166 T CA -1.178 60.904 62.100 -0.030 0.000 0.954 166 T CB 1.340 70.219 68.868 0.018 0.000 0.950 166 T HN 0.453 nan 8.240 nan 0.000 0.450 167 P HA 0.001 nan 4.420 nan 0.000 0.251 167 P C 0.821 178.121 177.300 -0.001 0.000 1.154 167 P CA -0.037 63.056 63.100 -0.012 0.000 0.805 167 P CB -0.254 31.429 31.700 -0.028 0.000 0.759 168 C N 3.706 123.013 119.300 0.012 0.000 2.673 168 C HA 0.317 4.772 4.460 -0.009 0.000 0.264 168 C C 0.955 175.947 174.990 0.003 0.000 1.304 168 C CA -0.406 58.620 59.018 0.012 0.000 1.727 168 C CB -0.984 26.770 27.740 0.023 0.000 1.932 168 C HN 0.464 nan 8.230 nan 0.000 0.563 169 I N 0.128 120.698 120.570 0.000 0.000 2.894 169 I HA 0.658 4.823 4.170 -0.009 0.000 0.302 169 I C -0.525 175.588 176.117 -0.007 0.000 1.188 169 I CA -0.715 60.582 61.300 -0.004 0.000 1.014 169 I CB 1.430 39.428 38.000 -0.004 0.000 1.242 169 I HN 0.172 nan 8.210 nan 0.000 0.430 170 S N 2.382 118.078 115.700 -0.006 0.000 2.651 170 S HA 0.712 5.177 4.470 -0.009 0.000 0.291 170 S C 0.994 175.592 174.600 -0.003 0.000 1.141 170 S CA -0.157 58.039 58.200 -0.007 0.000 1.027 170 S CB 1.702 64.898 63.200 -0.008 0.000 1.043 170 S HN 1.195 nan 8.310 nan 0.000 0.530 171 A N 0.304 123.121 122.820 -0.006 0.000 2.292 171 A HA 0.014 4.329 4.320 -0.009 0.000 0.209 171 A C 1.506 179.114 177.584 0.040 0.000 1.209 171 A CA 1.158 53.194 52.037 -0.001 0.000 0.746 171 A CB -0.716 18.276 19.000 -0.013 0.000 0.764 171 A HN 0.684 nan 8.150 nan 0.000 0.492 172 K N -0.453 119.977 120.400 0.049 0.000 2.374 172 K HA 0.130 4.444 4.320 -0.009 0.000 0.202 172 K C -0.022 176.628 176.600 0.084 0.000 1.040 172 K CA 0.358 56.701 56.287 0.093 0.000 1.085 172 K CB 0.554 33.063 32.500 0.015 0.000 0.873 172 K HN 0.351 nan 8.250 nan 0.000 0.539 173 D N -0.262 120.182 120.400 0.073 0.000 2.469 173 D HA 0.121 4.756 4.640 -0.009 0.000 0.215 173 D C -0.123 176.237 176.300 0.100 0.000 1.154 173 D CA 0.001 54.042 54.000 0.069 0.000 0.832 173 D CB 1.172 41.987 40.800 0.025 0.000 1.008 173 D HN 0.181 nan 8.370 nan 0.000 0.506 174 I N 0.882 121.506 120.570 0.090 0.000 2.603 174 I HA 0.390 4.554 4.170 -0.009 0.000 0.300 174 I C -1.500 174.621 176.117 0.007 0.000 1.017 174 I CA -0.761 60.545 61.300 0.010 0.000 1.098 174 I CB 2.151 40.067 38.000 -0.139 0.000 1.279 174 I HN -0.398 nan 8.210 nan 0.000 0.437 175 V N 6.684 126.584 119.914 -0.024 0.000 2.668 175 V HA 0.361 4.475 4.120 -0.009 0.000 0.304 175 V C -1.260 174.866 176.094 0.053 0.000 1.071 175 V CA -0.568 61.742 62.300 0.017 0.000 0.894 175 V CB 1.692 33.570 31.823 0.091 0.000 1.008 175 V HN 0.538 nan 8.190 nan 0.000 0.425 176 Y N 4.456 124.874 120.300 0.196 0.000 2.334 176 Y HA 0.714 5.258 4.550 -0.009 0.000 0.328 176 Y C 0.247 176.287 175.900 0.233 0.000 1.130 176 Y CA -0.771 57.465 58.100 0.226 0.000 1.163 176 Y CB 1.543 40.117 38.460 0.189 0.000 1.207 176 Y HN 0.435 nan 8.280 nan 0.000 0.471 177 I N 1.800 122.570 120.570 0.333 0.000 2.534 177 I HA 0.439 4.604 4.170 -0.009 0.000 0.286 177 I C 0.349 176.510 176.117 0.072 0.000 1.094 177 I CA -0.390 61.008 61.300 0.163 0.000 1.055 177 I CB 1.953 39.946 38.000 -0.011 0.000 1.225 177 I HN 0.801 nan 8.210 nan 0.000 0.435 178 G N 5.103 113.936 108.800 0.056 0.000 2.192 178 G HA2 -0.161 3.794 3.960 -0.009 0.000 0.193 178 G HA3 -0.161 3.794 3.960 -0.009 0.000 0.193 178 G C 0.082 174.957 174.900 -0.043 0.000 0.999 178 G CA -0.755 44.339 45.100 -0.010 0.000 0.659 178 G HN 0.446 nan 8.290 nan 0.000 0.503 179 L N 0.749 121.938 121.223 -0.056 0.000 2.540 179 L HA 0.343 4.678 4.340 -0.009 0.000 0.276 179 L C 1.710 178.488 176.870 -0.155 0.000 1.212 179 L CA 1.282 56.031 54.840 -0.151 0.000 0.893 179 L CB 0.409 42.308 42.059 -0.266 0.000 1.138 179 L HN 0.574 nan 8.230 nan 0.000 0.491 180 R N 0.500 120.900 120.500 -0.167 0.000 2.425 180 R HA 0.151 4.485 4.340 -0.009 0.000 0.299 180 R C -0.644 175.582 176.300 -0.122 0.000 0.830 180 R CA -0.349 55.671 56.100 -0.134 0.000 1.052 180 R CB 0.278 30.515 30.300 -0.106 0.000 1.747 180 R HN 0.529 nan 8.270 nan 0.000 0.472 181 D N 1.244 121.562 120.400 -0.137 0.000 2.714 181 D HA 0.202 4.836 4.640 -0.009 0.000 0.264 181 D C -1.475 174.818 176.300 -0.011 0.000 1.231 181 D CA -0.268 53.694 54.000 -0.064 0.000 0.802 181 D CB 1.593 42.364 40.800 -0.049 0.000 1.319 181 D HN 0.023 nan 8.370 nan 0.000 0.528 182 V N 2.307 122.200 119.914 -0.035 0.000 2.439 182 V HA 0.319 4.434 4.120 -0.009 0.000 0.282 182 V C 0.223 176.323 176.094 0.010 0.000 1.039 182 V CA -0.673 61.616 62.300 -0.019 0.000 0.913 182 V CB 1.618 33.415 31.823 -0.042 0.000 0.983 182 V HN 0.368 nan 8.190 nan 0.000 0.460 183 D N 6.560 126.972 120.400 0.021 0.000 2.345 183 D HA 0.186 4.821 4.640 -0.009 0.000 0.247 183 D C -1.469 174.856 176.300 0.042 0.000 1.108 183 D CA -1.308 52.705 54.000 0.022 0.000 0.894 183 D CB 1.702 42.512 40.800 0.016 0.000 1.203 183 D HN 0.253 nan 8.370 nan 0.000 0.430 184 P HA -0.217 nan 4.420 nan 0.000 0.216 184 P C 1.421 178.778 177.300 0.096 0.000 1.167 184 P CA 1.828 64.955 63.100 0.045 0.000 0.933 184 P CB 0.119 31.819 31.700 0.001 0.000 0.793 185 G N -0.318 108.510 108.800 0.046 0.000 2.553 185 G HA2 -0.334 3.621 3.960 -0.009 0.000 0.218 185 G HA3 -0.334 3.621 3.960 -0.009 0.000 0.218 185 G C 1.486 176.457 174.900 0.118 0.000 1.195 185 G CA 1.269 46.402 45.100 0.056 0.000 0.779 185 G HN 0.304 nan 8.290 nan 0.000 0.577 186 E N -0.694 119.546 120.200 0.066 0.000 2.097 186 E HA -0.229 4.115 4.350 -0.009 0.000 0.196 186 E C 2.231 178.865 176.600 0.056 0.000 1.000 186 E CA 1.017 57.439 56.400 0.037 0.000 0.804 186 E CB -0.295 29.397 29.700 -0.013 0.000 0.740 186 E HN 0.577 nan 8.360 nan 0.000 0.454 187 H N -0.270 118.816 119.070 0.026 0.000 2.352 187 H HA -0.194 4.356 4.556 -0.009 0.000 0.299 187 H C 1.994 177.372 175.328 0.084 0.000 1.097 187 H CA 1.814 57.882 56.048 0.033 0.000 1.311 187 H CB -0.206 29.567 29.762 0.019 0.000 1.377 187 H HN 0.245 nan 8.280 nan 0.000 0.504 188 Y N 1.378 121.734 120.300 0.094 0.000 2.049 188 Y HA -0.245 4.300 4.550 -0.009 0.000 0.277 188 Y C 2.813 178.699 175.900 -0.024 0.000 1.143 188 Y CA 2.272 60.406 58.100 0.057 0.000 1.115 188 Y CB -0.775 37.715 38.460 0.051 0.000 0.975 188 Y HN 0.110 nan 8.280 nan 0.000 0.487 189 I N 0.819 121.446 120.570 0.094 0.000 2.185 189 I HA -0.359 3.805 4.170 -0.009 0.000 0.246 189 I C 2.461 178.522 176.117 -0.094 0.000 1.088 189 I CA 2.222 63.513 61.300 -0.014 0.000 1.347 189 I CB -0.837 37.199 38.000 0.060 0.000 1.041 189 I HN 0.451 nan 8.210 nan 0.000 0.415 190 I N -1.481 119.037 120.570 -0.086 0.000 2.394 190 I HA -0.160 4.005 4.170 -0.009 0.000 0.251 190 I C 2.388 178.420 176.117 -0.143 0.000 1.136 190 I CA 1.317 62.575 61.300 -0.070 0.000 1.425 190 I CB -0.482 37.511 38.000 -0.012 0.000 1.079 190 I HN 0.068 nan 8.210 nan 0.000 0.425 191 K N 1.357 121.617 120.400 -0.233 0.000 2.044 191 K HA 0.022 4.336 4.320 -0.009 0.000 0.204 191 K C 2.207 178.674 176.600 -0.222 0.000 1.049 191 K CA 1.656 57.801 56.287 -0.237 0.000 0.945 191 K CB -0.796 31.554 32.500 -0.251 0.000 0.724 191 K HN 0.315 nan 8.250 nan 0.000 0.440 192 T N 2.256 116.630 114.554 -0.300 0.000 2.580 192 T HA -0.137 4.207 4.350 -0.009 0.000 0.265 192 T C 1.404 175.995 174.700 -0.182 0.000 1.063 192 T CA 1.257 63.175 62.100 -0.303 0.000 1.170 192 T CB -0.226 68.355 68.868 -0.477 0.000 0.863 192 T HN -0.022 nan 8.240 nan 0.000 0.418 193 L N 1.436 122.571 121.223 -0.147 0.000 2.737 193 L HA 0.266 4.601 4.340 -0.009 0.000 0.246 193 L C 1.596 178.413 176.870 -0.088 0.000 1.153 193 L CA 0.150 54.935 54.840 -0.091 0.000 0.920 193 L CB -1.585 40.439 42.059 -0.059 0.000 1.090 193 L HN 0.406 nan 8.230 nan 0.000 0.430 194 G N 0.799 109.527 108.800 -0.120 0.000 2.266 194 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.269 194 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.269 194 G C 0.359 175.183 174.900 -0.127 0.000 0.863 194 G CA 0.170 45.191 45.100 -0.132 0.000 1.268 194 G HN 0.385 nan 8.290 nan 0.000 0.426 195 I N -0.339 120.138 120.570 -0.156 0.000 2.499 195 I HA 0.334 4.499 4.170 -0.009 0.000 0.296 195 I C 0.573 176.506 176.117 -0.306 0.000 0.992 195 I CA -0.936 60.289 61.300 -0.126 0.000 1.297 195 I CB 1.478 39.476 38.000 -0.004 0.000 1.410 195 I HN 0.078 nan 8.210 nan 0.000 0.507 196 K N 5.933 126.163 120.400 -0.283 0.000 2.262 196 K HA 0.325 4.639 4.320 -0.009 0.000 0.282 196 K C -1.201 175.247 176.600 -0.253 0.000 1.066 196 K CA -0.151 55.835 56.287 -0.502 0.000 0.901 196 K CB 0.262 32.217 32.500 -0.908 0.000 1.089 196 K HN 0.383 nan 8.250 nan 0.000 0.476 197 Y N 1.492 121.667 120.300 -0.208 0.000 2.698 197 Y HA 0.730 5.275 4.550 -0.009 0.000 0.332 197 Y C -1.236 174.480 175.900 -0.305 0.000 1.119 197 Y CA -2.213 55.864 58.100 -0.039 0.000 1.109 197 Y CB 0.887 39.370 38.460 0.038 0.000 1.308 197 Y HN 0.269 nan 8.280 nan 0.000 0.499 198 F N 1.317 121.444 119.950 0.294 0.000 3.090 198 F HA 0.460 4.982 4.527 -0.008 0.000 0.381 198 F C 0.018 175.825 175.800 0.012 0.000 1.231 198 F CA -0.735 57.342 58.000 0.129 0.000 1.177 198 F CB 1.417 40.447 39.000 0.050 0.000 1.598 198 F HN 0.709 nan 8.300 nan 0.000 0.589 199 S N 2.310 118.009 115.700 -0.003 0.000 2.614 199 S HA 0.219 4.684 4.470 -0.009 0.000 0.265 199 S C 1.552 176.146 174.600 -0.010 0.000 1.303 199 S CA -0.777 57.358 58.200 -0.109 0.000 1.000 199 S CB 0.865 63.915 63.200 -0.250 0.000 0.935 199 S HN 0.488 nan 8.310 nan 0.000 0.551 200 M N 1.628 121.209 119.600 -0.032 0.000 2.143 200 M HA -0.128 4.347 4.480 -0.009 0.000 0.258 200 M C 2.581 178.884 176.300 0.004 0.000 1.071 200 M CA 2.420 57.715 55.300 -0.007 0.000 1.088 200 M CB -2.571 30.015 32.600 -0.023 0.000 1.360 200 M HN 1.066 nan 8.290 nan 0.000 0.404 201 T N -1.259 113.287 114.554 -0.015 0.000 2.746 201 T HA -0.175 4.170 4.350 -0.009 0.000 0.267 201 T C 1.667 176.382 174.700 0.024 0.000 1.039 201 T CA 1.891 63.989 62.100 -0.004 0.000 1.142 201 T CB -0.037 68.819 68.868 -0.019 0.000 0.866 201 T HN 0.302 nan 8.240 nan 0.000 0.444 202 E N 0.644 120.871 120.200 0.045 0.000 2.047 202 E HA 0.002 4.347 4.350 -0.009 0.000 0.191 202 E C 2.456 179.142 176.600 0.143 0.000 0.987 202 E CA 1.171 57.632 56.400 0.101 0.000 0.799 202 E CB -0.624 29.157 29.700 0.136 0.000 0.752 202 E HN 0.444 nan 8.360 nan 0.000 0.449 203 V N 1.561 121.557 119.914 0.137 0.000 2.255 203 V HA -0.296 3.818 4.120 -0.009 0.000 0.247 203 V C 1.744 177.865 176.094 0.046 0.000 1.051 203 V CA 2.037 64.389 62.300 0.086 0.000 1.018 203 V CB -0.611 31.240 31.823 0.047 0.000 0.641 203 V HN 0.229 nan 8.190 nan 0.000 0.445 204 D N 0.027 120.448 120.400 0.035 0.000 2.126 204 D HA -0.242 4.393 4.640 -0.009 0.000 0.190 204 D C 2.163 178.476 176.300 0.021 0.000 1.001 204 D CA 2.141 56.154 54.000 0.021 0.000 0.841 204 D CB -0.218 40.591 40.800 0.015 0.000 0.949 204 D HN 0.530 nan 8.370 nan 0.000 0.446 205 K N 0.425 120.844 120.400 0.032 0.000 1.973 205 K HA -0.103 4.212 4.320 -0.009 0.000 0.210 205 K C 2.422 179.043 176.600 0.035 0.000 1.045 205 K CA 0.962 57.268 56.287 0.031 0.000 0.937 205 K CB -0.243 32.278 32.500 0.034 0.000 0.721 205 K HN 0.113 nan 8.250 nan 0.000 0.438 206 L N -0.099 121.159 121.223 0.059 0.000 2.072 206 L HA 0.109 4.444 4.340 -0.009 0.000 0.205 206 L C 0.949 177.830 176.870 0.018 0.000 1.079 206 L CA 0.633 55.508 54.840 0.059 0.000 0.752 206 L CB -0.815 41.315 42.059 0.120 0.000 0.906 206 L HN 0.607 nan 8.230 nan 0.000 0.436 207 G N 0.100 108.902 108.800 0.002 0.000 3.225 207 G HA2 -0.162 3.792 3.960 -0.009 0.000 0.686 207 G HA3 -0.162 3.792 3.960 -0.009 0.000 0.686 207 G C 0.053 174.896 174.900 -0.094 0.000 1.105 207 G CA -0.332 44.737 45.100 -0.052 0.000 0.831 207 G HN 0.005 nan 8.290 nan 0.000 0.578 208 I N 2.516 123.009 120.570 -0.128 0.000 2.285 208 I HA -0.156 4.009 4.170 -0.009 0.000 0.253 208 I C 2.542 178.553 176.117 -0.177 0.000 1.104 208 I CA 3.346 64.560 61.300 -0.144 0.000 1.372 208 I CB -0.553 37.365 38.000 -0.135 0.000 1.057 208 I HN 0.966 nan 8.210 nan 0.000 0.431 209 G N -0.274 108.343 108.800 -0.305 0.000 2.480 209 G HA2 -0.376 3.579 3.960 -0.009 0.000 0.216 209 G HA3 -0.376 3.579 3.960 -0.009 0.000 0.216 209 G C 1.732 176.624 174.900 -0.014 0.000 1.200 209 G CA 1.137 46.102 45.100 -0.225 0.000 0.782 209 G HN 0.370 nan 8.290 nan 0.000 0.554 210 K N 0.288 120.667 120.400 -0.035 0.000 2.057 210 K HA 0.002 4.317 4.320 -0.009 0.000 0.206 210 K C 2.565 179.127 176.600 -0.063 0.000 1.050 210 K CA 1.230 57.518 56.287 0.001 0.000 0.935 210 K CB -0.737 31.781 32.500 0.031 0.000 0.715 210 K HN 0.168 nan 8.250 nan 0.000 0.439 211 V N 1.046 120.861 119.914 -0.163 0.000 2.231 211 V HA -0.387 3.728 4.120 -0.009 0.000 0.250 211 V C 2.436 178.157 176.094 -0.621 0.000 1.058 211 V CA 2.225 64.193 62.300 -0.552 0.000 1.022 211 V CB -0.567 30.922 31.823 -0.558 0.000 0.640 211 V HN 0.353 nan 8.190 nan 0.000 0.445 212 M N -0.577 118.786 119.600 -0.395 0.000 2.065 212 M HA -0.198 4.277 4.480 -0.009 0.000 0.259 212 M C 2.187 178.230 176.300 -0.428 0.000 1.071 212 M CA 1.869 56.840 55.300 -0.548 0.000 1.109 212 M CB -1.527 30.884 32.600 -0.314 0.000 1.313 212 M HN 0.491 nan 8.290 nan 0.000 0.408 213 E N 0.257 120.419 120.200 -0.062 0.000 2.113 213 E HA -0.270 4.074 4.350 -0.009 0.000 0.210 213 E C 1.875 178.538 176.600 0.104 0.000 1.040 213 E CA 2.256 58.725 56.400 0.114 0.000 0.847 213 E CB 0.048 29.808 29.700 0.100 0.000 0.755 213 E HN 0.586 nan 8.360 nan 0.000 0.459 214 E N -1.013 119.208 120.200 0.035 0.000 2.008 214 E HA -0.137 4.207 4.350 -0.009 0.000 0.191 214 E C 2.259 178.944 176.600 0.141 0.000 0.986 214 E CA 1.632 58.112 56.400 0.133 0.000 0.807 214 E CB -0.218 29.626 29.700 0.241 0.000 0.766 214 E HN 0.453 nan 8.360 nan 0.000 0.450 215 T N 0.155 114.680 114.554 -0.048 0.000 2.751 215 T HA -0.243 4.102 4.350 -0.009 0.000 0.268 215 T C 1.606 176.374 174.700 0.112 0.000 1.045 215 T CA 1.290 63.378 62.100 -0.020 0.000 1.142 215 T CB -0.479 68.192 68.868 -0.328 0.000 0.851 215 T HN -0.047 nan 8.240 nan 0.000 0.474 216 F N 2.693 122.700 119.950 0.095 0.000 2.009 216 F HA 0.007 4.528 4.527 -0.010 0.000 0.293 216 F C 3.154 179.016 175.800 0.103 0.000 1.156 216 F CA 0.675 58.724 58.000 0.082 0.000 1.168 216 F CB -1.516 37.510 39.000 0.042 0.000 0.981 216 F HN 0.336 nan 8.300 nan 0.000 0.475 217 S N -0.159 115.730 115.700 0.314 0.000 2.389 217 S HA -0.402 4.063 4.470 -0.009 0.000 0.231 217 S C 2.056 176.761 174.600 0.176 0.000 1.052 217 S CA 1.817 60.134 58.200 0.195 0.000 1.053 217 S CB -1.882 61.415 63.200 0.162 0.000 0.886 217 S HN 0.510 nan 8.310 nan 0.000 0.456 218 Y N 1.726 122.097 120.300 0.119 0.000 2.256 218 Y HA 0.062 4.607 4.550 -0.009 0.000 0.288 218 Y C 1.872 177.822 175.900 0.084 0.000 1.155 218 Y CA 1.700 59.856 58.100 0.093 0.000 1.203 218 Y CB -0.131 38.393 38.460 0.108 0.000 0.980 218 Y HN 0.301 nan 8.280 nan 0.000 0.530 219 L N -0.626 120.682 121.223 0.141 0.000 2.609 219 L HA 0.150 4.485 4.340 -0.009 0.000 0.230 219 L C 0.405 177.300 176.870 0.041 0.000 1.087 219 L CA 0.114 54.988 54.840 0.058 0.000 0.874 219 L CB 0.366 42.563 42.059 0.231 0.000 1.114 219 L HN 0.139 nan 8.230 nan 0.000 0.488 220 L N -1.322 119.949 121.223 0.079 0.000 3.347 220 L HA 0.368 4.703 4.340 -0.009 0.000 0.306 220 L C 1.540 178.427 176.870 0.029 0.000 1.301 220 L CA -0.140 54.728 54.840 0.045 0.000 0.985 220 L CB 0.414 42.503 42.059 0.050 0.000 1.400 220 L HN 0.005 nan 8.230 nan 0.000 0.601 221 G N 0.765 109.573 108.800 0.013 0.000 2.424 221 G HA2 -0.096 3.858 3.960 -0.009 0.000 0.214 221 G HA3 -0.096 3.858 3.960 -0.009 0.000 0.214 221 G C 1.549 176.446 174.900 -0.004 0.000 1.202 221 G CA 0.372 45.480 45.100 0.013 0.000 0.793 221 G HN 0.251 nan 8.290 nan 0.000 0.534 222 R N 0.012 120.499 120.500 -0.022 0.000 2.060 222 R HA 0.194 4.528 4.340 -0.009 0.000 0.206 222 R C 0.144 176.435 176.300 -0.015 0.000 1.226 222 R CA 0.442 56.529 56.100 -0.021 0.000 1.002 222 R CB -0.272 30.009 30.300 -0.032 0.000 0.791 222 R HN -0.009 nan 8.270 nan 0.000 0.489 223 K N 2.471 122.861 120.400 -0.017 0.000 2.248 223 K HA 0.178 4.493 4.320 -0.009 0.000 0.281 223 K C -0.661 175.935 176.600 -0.006 0.000 1.054 223 K CA -0.490 55.791 56.287 -0.010 0.000 0.903 223 K CB 1.374 33.869 32.500 -0.008 0.000 1.077 223 K HN -0.051 nan 8.250 nan 0.000 0.474 224 K N 4.007 124.403 120.400 -0.006 0.000 2.363 224 K HA 0.039 4.353 4.320 -0.009 0.000 0.289 224 K C 0.730 177.332 176.600 0.004 0.000 1.063 224 K CA 0.031 56.313 56.287 -0.008 0.000 0.967 224 K CB 0.313 32.800 32.500 -0.021 0.000 0.987 224 K HN 0.510 nan 8.250 nan 0.000 0.473 225 R N 3.075 123.582 120.500 0.012 0.000 2.730 225 R HA 0.608 4.942 4.340 -0.009 0.000 0.228 225 R C -2.411 173.899 176.300 0.017 0.000 1.312 225 R CA -2.035 54.079 56.100 0.022 0.000 1.093 225 R CB -0.608 29.707 30.300 0.025 0.000 1.583 225 R HN 0.178 nan 8.270 nan 0.000 0.535 226 P HA 0.422 nan 4.420 nan 0.000 0.284 226 P C -0.687 176.638 177.300 0.042 0.000 1.258 226 P CA -0.528 62.565 63.100 -0.012 0.000 0.824 226 P CB 0.845 32.467 31.700 -0.131 0.000 1.038 227 I N 1.517 122.143 120.570 0.093 0.000 2.441 227 I HA 0.338 4.502 4.170 -0.009 0.000 0.295 227 I C -0.107 176.155 176.117 0.242 0.000 0.994 227 I CA -0.656 60.732 61.300 0.147 0.000 1.144 227 I CB 1.403 39.485 38.000 0.138 0.000 1.314 227 I HN 0.413 nan 8.210 nan 0.000 0.445 228 H N 6.146 125.305 119.070 0.149 0.000 2.638 228 H HA 0.460 5.011 4.556 -0.008 0.000 0.317 228 H C -1.396 174.028 175.328 0.160 0.000 1.006 228 H CA -0.658 55.517 56.048 0.212 0.000 1.222 228 H CB 1.304 31.189 29.762 0.204 0.000 1.419 228 H HN 0.404 nan 8.280 nan 0.000 0.489 229 L N 4.706 125.799 121.223 -0.216 0.000 2.259 229 L HA 0.384 4.718 4.340 -0.009 0.000 0.288 229 L C -0.499 176.217 176.870 -0.258 0.000 1.051 229 L CA 0.083 54.839 54.840 -0.141 0.000 0.824 229 L CB 0.948 42.969 42.059 -0.063 0.000 1.206 229 L HN 0.575 nan 8.230 nan 0.000 0.429 230 S N 5.417 121.010 115.700 -0.178 0.000 2.434 230 S HA 0.423 4.888 4.470 -0.009 0.000 0.318 230 S C -0.812 173.573 174.600 -0.359 0.000 1.062 230 S CA -0.398 57.632 58.200 -0.283 0.000 1.116 230 S CB -0.252 62.716 63.200 -0.387 0.000 0.977 230 S HN 0.423 nan 8.310 nan 0.000 0.480 231 F N 4.524 124.238 119.950 -0.395 0.000 2.385 231 F HA 0.378 4.900 4.527 -0.008 0.000 0.360 231 F C 0.047 175.600 175.800 -0.411 0.000 1.122 231 F CA -1.306 56.492 58.000 -0.337 0.000 1.090 231 F CB 0.952 39.807 39.000 -0.241 0.000 1.150 231 F HN 0.411 nan 8.300 nan 0.000 0.472 232 D N 5.119 125.399 120.400 -0.201 0.000 2.359 232 D HA 0.112 4.747 4.640 -0.009 0.000 0.230 232 D C 0.993 177.371 176.300 0.131 0.000 1.118 232 D CA -0.007 53.893 54.000 -0.166 0.000 0.844 232 D CB 1.650 42.368 40.800 -0.136 0.000 1.059 232 D HN 0.411 nan 8.370 nan 0.000 0.493 233 V N 3.701 123.703 119.914 0.146 0.000 2.794 233 V HA -0.280 3.834 4.120 -0.009 0.000 0.260 233 V C 1.738 177.928 176.094 0.160 0.000 1.103 233 V CA 2.251 64.656 62.300 0.175 0.000 1.125 233 V CB -0.612 31.252 31.823 0.068 0.000 0.702 233 V HN 0.672 nan 8.190 nan 0.000 0.494 234 D N -0.092 120.388 120.400 0.134 0.000 2.312 234 D HA -0.027 4.608 4.640 -0.009 0.000 0.211 234 D C 2.044 178.402 176.300 0.097 0.000 0.964 234 D CA 1.072 55.153 54.000 0.136 0.000 0.877 234 D CB -0.527 40.396 40.800 0.206 0.000 0.924 234 D HN 0.314 nan 8.370 nan 0.000 0.515 235 G N 0.241 109.091 108.800 0.082 0.000 2.448 235 G HA2 -0.065 3.889 3.960 -0.009 0.000 0.219 235 G HA3 -0.065 3.889 3.960 -0.009 0.000 0.219 235 G C 0.845 175.782 174.900 0.061 0.000 1.127 235 G CA 0.291 45.397 45.100 0.010 0.000 0.766 235 G HN 0.269 nan 8.290 nan 0.000 0.552 236 L N 0.010 121.334 121.223 0.168 0.000 2.468 236 L HA 0.246 4.581 4.340 -0.009 0.000 0.254 236 L C 0.467 177.463 176.870 0.209 0.000 1.171 236 L CA -0.844 54.121 54.840 0.207 0.000 0.809 236 L CB 0.544 42.763 42.059 0.267 0.000 1.155 236 L HN 0.090 nan 8.230 nan 0.000 0.473 237 D N 0.705 121.282 120.400 0.296 0.000 2.382 237 D HA 0.043 4.677 4.640 -0.009 0.000 0.240 237 D C -1.843 174.536 176.300 0.131 0.000 1.146 237 D CA -1.341 52.773 54.000 0.190 0.000 0.897 237 D CB 1.900 42.807 40.800 0.178 0.000 1.197 237 D HN 0.185 nan 8.370 nan 0.000 0.432 238 P HA -0.130 nan 4.420 nan 0.000 0.220 238 P C 1.503 178.774 177.300 -0.048 0.000 1.144 238 P CA 0.456 63.565 63.100 0.016 0.000 0.800 238 P CB 0.337 32.039 31.700 0.003 0.000 0.772 239 V N -1.476 118.330 119.914 -0.180 0.000 2.295 239 V HA -0.235 3.880 4.120 -0.009 0.000 0.246 239 V C 1.925 177.845 176.094 -0.290 0.000 1.049 239 V CA 1.914 64.009 62.300 -0.342 0.000 1.024 239 V CB -1.105 30.312 31.823 -0.677 0.000 0.648 239 V HN 0.026 nan 8.190 nan 0.000 0.447 240 F N 0.693 120.669 119.950 0.043 0.000 2.293 240 F HA 0.028 4.549 4.527 -0.009 0.000 0.297 240 F C 1.493 177.331 175.800 0.065 0.000 1.089 240 F CA 1.188 59.224 58.000 0.061 0.000 1.377 240 F CB -0.638 38.440 39.000 0.130 0.000 1.051 240 F HN 0.272 nan 8.300 nan 0.000 0.511 241 T N -2.672 112.021 114.554 0.233 0.000 3.658 241 T HA 0.238 4.582 4.350 -0.009 0.000 0.245 241 T C -1.920 172.840 174.700 0.100 0.000 1.292 241 T CA -1.416 60.776 62.100 0.153 0.000 1.598 241 T CB 0.902 69.865 68.868 0.159 0.000 0.861 241 T HN -0.109 nan 8.240 nan 0.000 0.663 242 P HA -0.000 nan 4.420 nan 0.000 0.218 242 P C 0.824 178.150 177.300 0.042 0.000 1.149 242 P CA 0.613 63.736 63.100 0.039 0.000 0.817 242 P CB -0.075 31.633 31.700 0.014 0.000 0.785 243 A N 0.649 123.495 122.820 0.043 0.000 2.981 243 A HA 0.376 4.691 4.320 -0.009 0.000 0.280 243 A C 0.170 177.784 177.584 0.050 0.000 1.743 243 A CA 0.332 52.393 52.037 0.040 0.000 1.430 243 A CB -1.133 17.886 19.000 0.033 0.000 1.085 243 A HN 0.194 nan 8.150 nan 0.000 0.597 244 T N -0.815 113.774 114.554 0.058 0.000 2.778 244 T HA 0.552 4.897 4.350 -0.009 0.000 0.293 244 T C 1.481 176.228 174.700 0.077 0.000 1.144 244 T CA -0.060 62.084 62.100 0.074 0.000 1.010 244 T CB 1.389 70.315 68.868 0.096 0.000 1.325 244 T HN 0.369 nan 8.240 nan 0.000 0.515 245 G N 0.733 109.592 108.800 0.097 0.000 2.414 245 G HA2 0.074 4.029 3.960 -0.009 0.000 0.215 245 G HA3 0.074 4.029 3.960 -0.009 0.000 0.215 245 G C 0.354 175.317 174.900 0.106 0.000 1.188 245 G CA 0.652 45.813 45.100 0.101 0.000 0.783 245 G HN 0.722 nan 8.290 nan 0.000 0.537 246 T N 2.486 117.124 114.554 0.141 0.000 3.250 246 T HA 0.462 4.807 4.350 -0.009 0.000 0.391 246 T C -2.792 172.013 174.700 0.175 0.000 1.502 246 T CA -1.226 60.974 62.100 0.167 0.000 1.320 246 T CB 2.148 71.152 68.868 0.228 0.000 1.102 246 T HN 0.092 nan 8.240 nan 0.000 0.610 247 P HA 0.299 nan 4.420 nan 0.000 0.269 247 P C -0.772 176.571 177.300 0.072 0.000 1.209 247 P CA -0.292 62.857 63.100 0.082 0.000 0.776 247 P CB 1.041 32.772 31.700 0.052 0.000 0.876 248 V N 3.189 123.126 119.914 0.038 0.000 2.559 248 V HA 0.075 4.189 4.120 -0.009 0.000 0.289 248 V C 0.486 176.574 176.094 -0.010 0.000 1.036 248 V CA -0.903 61.398 62.300 0.002 0.000 0.887 248 V CB 1.742 33.530 31.823 -0.060 0.000 1.022 248 V HN 0.527 nan 8.190 nan 0.000 0.442 249 V N 1.936 121.846 119.914 -0.007 0.000 3.032 249 V HA 0.668 4.782 4.120 -0.009 0.000 0.307 249 V C 1.238 177.327 176.094 -0.009 0.000 1.097 249 V CA 0.875 63.170 62.300 -0.009 0.000 1.191 249 V CB 0.501 32.317 31.823 -0.013 0.000 0.964 249 V HN 2.006 nan 8.190 nan 0.000 0.494 250 G N 1.873 110.674 108.800 0.002 0.000 2.212 250 G HA2 0.043 3.998 3.960 -0.009 0.000 0.255 250 G HA3 0.043 3.998 3.960 -0.009 0.000 0.255 250 G C 0.358 175.268 174.900 0.018 0.000 1.062 250 G CA 0.144 45.249 45.100 0.009 0.000 0.815 250 G HN 1.835 nan 8.290 nan 0.000 0.497 251 G N -1.248 107.576 108.800 0.040 0.000 2.613 251 G HA2 0.733 4.688 3.960 -0.009 0.000 0.303 251 G HA3 0.733 4.688 3.960 -0.009 0.000 0.303 251 G C 0.534 175.488 174.900 0.090 0.000 1.312 251 G CA -1.124 44.004 45.100 0.046 0.000 1.036 251 G HN 0.748 nan 8.290 nan 0.000 0.513 252 L N 0.661 121.926 121.223 0.069 0.000 2.554 252 L HA 0.130 4.465 4.340 -0.009 0.000 0.293 252 L C 1.288 178.237 176.870 0.132 0.000 1.252 252 L CA -0.002 54.878 54.840 0.068 0.000 0.862 252 L CB 0.323 42.401 42.059 0.030 0.000 1.113 252 L HN 0.596 nan 8.230 nan 0.000 0.510 253 S N 1.388 117.133 115.700 0.075 0.000 2.654 253 S HA 0.170 4.635 4.470 -0.009 0.000 0.283 253 S C 0.746 175.140 174.600 -0.343 0.000 1.180 253 S CA -0.711 57.481 58.200 -0.013 0.000 1.021 253 S CB 0.828 64.057 63.200 0.049 0.000 1.018 253 S HN 0.584 nan 8.310 nan 0.000 0.532 254 Y N 2.102 121.685 120.300 -1.194 0.000 2.181 254 Y HA -0.245 4.299 4.550 -0.011 0.000 0.284 254 Y C 2.439 178.116 175.900 -0.370 0.000 1.179 254 Y CA 2.109 59.735 58.100 -0.790 0.000 1.179 254 Y CB -0.184 37.679 38.460 -0.996 0.000 0.973 254 Y HN 0.737 nan 8.280 nan 0.000 0.519 255 R N 0.086 120.445 120.500 -0.236 0.000 2.061 255 R HA -0.147 4.188 4.340 -0.009 0.000 0.230 255 R C 2.243 178.483 176.300 -0.100 0.000 1.140 255 R CA 1.896 57.920 56.100 -0.127 0.000 0.940 255 R CB -0.342 29.939 30.300 -0.031 0.000 0.839 255 R HN 0.458 nan 8.270 nan 0.000 0.429 256 E N -0.468 119.692 120.200 -0.067 0.000 2.160 256 E HA -0.164 4.181 4.350 -0.009 0.000 0.195 256 E C 1.964 178.571 176.600 0.012 0.000 0.991 256 E CA 1.065 57.465 56.400 0.001 0.000 0.810 256 E CB -0.186 29.506 29.700 -0.014 0.000 0.742 256 E HN 0.510 nan 8.360 nan 0.000 0.466 257 G N 1.272 110.029 108.800 -0.072 0.000 2.418 257 G HA2 -0.207 3.747 3.960 -0.009 0.000 0.217 257 G HA3 -0.207 3.747 3.960 -0.009 0.000 0.217 257 G C 1.522 176.366 174.900 -0.093 0.000 1.158 257 G CA 0.364 45.459 45.100 -0.008 0.000 0.771 257 G HN 0.108 nan 8.290 nan 0.000 0.545 258 L N -1.038 120.031 121.223 -0.257 0.000 2.418 258 L HA 0.131 4.466 4.340 -0.009 0.000 0.218 258 L C 2.445 179.255 176.870 -0.101 0.000 1.125 258 L CA 0.366 55.055 54.840 -0.252 0.000 0.835 258 L CB -0.316 41.519 42.059 -0.372 0.000 0.953 258 L HN 0.266 nan 8.230 nan 0.000 0.454 259 Y N 0.968 121.197 120.300 -0.119 0.000 2.373 259 Y HA -0.122 4.422 4.550 -0.010 0.000 0.293 259 Y C 2.225 178.104 175.900 -0.035 0.000 1.129 259 Y CA 1.155 59.217 58.100 -0.064 0.000 1.226 259 Y CB 0.074 38.499 38.460 -0.058 0.000 1.000 259 Y HN 0.012 nan 8.280 nan 0.000 0.549 260 I N -0.640 119.931 120.570 0.002 0.000 2.188 260 I HA -0.277 3.888 4.170 -0.009 0.000 0.237 260 I C 2.494 178.581 176.117 -0.050 0.000 1.073 260 I CA 1.679 62.957 61.300 -0.037 0.000 1.359 260 I CB -0.922 37.087 38.000 0.015 0.000 1.083 260 I HN 0.218 nan 8.210 nan 0.000 0.412 261 T N -1.272 113.275 114.554 -0.012 0.000 2.751 261 T HA -0.289 4.056 4.350 -0.009 0.000 0.268 261 T C 1.626 176.285 174.700 -0.068 0.000 1.045 261 T CA 1.806 63.873 62.100 -0.055 0.000 1.142 261 T CB -0.603 68.171 68.868 -0.157 0.000 0.851 261 T HN 0.384 nan 8.240 nan 0.000 0.474 262 E N 0.579 120.705 120.200 -0.123 0.000 2.028 262 E HA -0.126 4.219 4.350 -0.009 0.000 0.191 262 E C 2.601 179.166 176.600 -0.059 0.000 0.988 262 E CA 1.093 57.422 56.400 -0.119 0.000 0.799 262 E CB 0.001 29.579 29.700 -0.204 0.000 0.755 262 E HN 0.471 nan 8.360 nan 0.000 0.447 263 E N 0.359 120.453 120.200 -0.178 0.000 2.204 263 E HA -0.138 4.207 4.350 -0.009 0.000 0.194 263 E C 2.080 178.794 176.600 0.189 0.000 0.989 263 E CA 0.548 56.939 56.400 -0.015 0.000 0.824 263 E CB -0.031 29.671 29.700 0.004 0.000 0.756 263 E HN 0.384 nan 8.360 nan 0.000 0.477 264 I N 0.291 120.994 120.570 0.221 0.000 2.252 264 I HA -0.282 3.882 4.170 -0.009 0.000 0.245 264 I C 2.437 178.596 176.117 0.070 0.000 1.102 264 I CA 0.910 62.347 61.300 0.229 0.000 1.385 264 I CB -0.225 37.879 38.000 0.173 0.000 1.064 264 I HN 0.095 nan 8.210 nan 0.000 0.414 265 Y N 1.958 122.240 120.300 -0.029 0.000 2.181 265 Y HA -0.253 4.293 4.550 -0.007 0.000 0.288 265 Y C 2.329 178.219 175.900 -0.016 0.000 1.146 265 Y CA 1.634 59.720 58.100 -0.023 0.000 1.164 265 Y CB -0.221 38.215 38.460 -0.040 0.000 0.982 265 Y HN -0.064 nan 8.280 nan 0.000 0.515 266 K N -0.331 120.023 120.400 -0.076 0.000 2.280 266 K HA -0.124 4.190 4.320 -0.009 0.000 0.202 266 K C 1.955 178.390 176.600 -0.274 0.000 1.047 266 K CA 1.539 57.717 56.287 -0.182 0.000 0.942 266 K CB -0.252 32.247 32.500 -0.003 0.000 0.739 266 K HN 0.588 nan 8.250 nan 0.000 0.457 267 T N -2.945 111.425 114.554 -0.305 0.000 3.085 267 T HA 0.041 4.386 4.350 -0.009 0.000 0.263 267 T C 1.486 176.036 174.700 -0.251 0.000 1.127 267 T CA 0.671 62.562 62.100 -0.348 0.000 1.103 267 T CB -0.056 68.507 68.868 -0.508 0.000 0.921 267 T HN 0.313 nan 8.240 nan 0.000 0.510 268 G N 1.435 110.074 108.800 -0.268 0.000 2.180 268 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.263 268 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.263 268 G C 0.481 175.324 174.900 -0.095 0.000 0.989 268 G CA 0.606 45.587 45.100 -0.199 0.000 0.692 268 G HN 0.621 nan 8.290 nan 0.000 0.526 269 L N -0.517 120.656 121.223 -0.084 0.000 2.872 269 L HA 0.439 4.774 4.340 -0.009 0.000 0.245 269 L C 0.945 177.830 176.870 0.025 0.000 1.211 269 L CA -0.701 54.121 54.840 -0.030 0.000 1.013 269 L CB 0.277 42.309 42.059 -0.045 0.000 1.326 269 L HN 0.217 nan 8.230 nan 0.000 0.525 270 L N -0.654 120.601 121.223 0.053 0.000 2.410 270 L HA 0.101 4.436 4.340 -0.009 0.000 0.273 270 L C 1.006 177.951 176.870 0.124 0.000 1.152 270 L CA 0.936 55.838 54.840 0.103 0.000 0.855 270 L CB 1.475 43.613 42.059 0.131 0.000 1.129 270 L HN -0.005 nan 8.230 nan 0.000 0.463 271 S N 2.059 117.843 115.700 0.140 0.000 2.691 271 S HA 0.483 4.947 4.470 -0.009 0.000 0.258 271 S C 0.204 174.803 174.600 -0.001 0.000 1.078 271 S CA 0.310 58.565 58.200 0.091 0.000 1.000 271 S CB 0.196 63.475 63.200 0.131 0.000 0.942 271 S HN 0.877 nan 8.310 nan 0.000 0.521 272 G N 1.233 110.111 108.800 0.131 0.000 2.731 272 G HA2 0.624 4.579 3.960 -0.009 0.000 0.298 272 G HA3 0.624 4.579 3.960 -0.009 0.000 0.298 272 G C -2.058 172.808 174.900 -0.056 0.000 1.424 272 G CA -0.397 44.749 45.100 0.078 0.000 1.029 272 G HN 0.301 nan 8.290 nan 0.000 0.518 273 L N 1.261 122.442 121.223 -0.069 0.000 2.388 273 L HA 0.631 4.965 4.340 -0.009 0.000 0.264 273 L C -1.410 175.386 176.870 -0.124 0.000 0.998 273 L CA -0.964 53.780 54.840 -0.161 0.000 0.817 273 L CB 2.646 44.626 42.059 -0.132 0.000 1.338 273 L HN 0.410 nan 8.230 nan 0.000 0.414 274 D N 4.807 125.113 120.400 -0.156 0.000 2.620 274 D HA 0.356 4.991 4.640 -0.009 0.000 0.252 274 D C -0.533 175.700 176.300 -0.112 0.000 1.207 274 D CA -0.219 53.726 54.000 -0.091 0.000 0.884 274 D CB 2.581 43.335 40.800 -0.076 0.000 1.262 274 D HN 0.191 nan 8.370 nan 0.000 0.552 275 I N 3.666 124.180 120.570 -0.093 0.000 2.479 275 I HA 0.212 4.377 4.170 -0.009 0.000 0.279 275 I C 0.155 176.220 176.117 -0.087 0.000 1.102 275 I CA -0.296 60.936 61.300 -0.114 0.000 1.196 275 I CB -0.070 37.859 38.000 -0.118 0.000 1.427 275 I HN 0.160 nan 8.210 nan 0.000 0.503 276 M N 3.369 122.886 119.600 -0.139 0.000 2.613 276 M HA 0.442 4.916 4.480 -0.009 0.000 0.301 276 M C 1.024 177.275 176.300 -0.082 0.000 1.205 276 M CA -0.243 54.980 55.300 -0.129 0.000 0.950 276 M CB 0.915 33.338 32.600 -0.295 0.000 1.585 276 M HN 0.271 nan 8.290 nan 0.000 0.490 277 E N -1.384 118.810 120.200 -0.010 0.000 3.799 277 E HA -0.132 4.212 4.350 -0.009 0.000 0.320 277 E C -0.574 176.053 176.600 0.046 0.000 0.760 277 E CA 0.439 56.864 56.400 0.042 0.000 1.153 277 E CB -1.905 27.823 29.700 0.047 0.000 1.589 277 E HN 0.545 nan 8.360 nan 0.000 0.448 278 V N 2.567 122.498 119.914 0.029 0.000 2.425 278 V HA 0.001 4.115 4.120 -0.009 0.000 0.276 278 V C 0.923 177.040 176.094 0.037 0.000 1.017 278 V CA 0.425 62.743 62.300 0.030 0.000 1.062 278 V CB 0.549 32.382 31.823 0.016 0.000 0.997 278 V HN 0.135 nan 8.190 nan 0.000 0.476 279 N N 7.669 126.392 118.700 0.039 0.000 2.936 279 N HA 0.314 5.048 4.740 -0.009 0.000 0.243 279 N C -1.918 173.608 175.510 0.028 0.000 1.149 279 N CA -2.057 51.013 53.050 0.034 0.000 0.914 279 N CB 1.622 40.130 38.487 0.035 0.000 1.179 279 N HN 0.271 nan 8.380 nan 0.000 0.502 280 P HA -0.121 nan 4.420 nan 0.000 0.229 280 P C 0.876 178.186 177.300 0.018 0.000 1.147 280 P CA 1.339 64.452 63.100 0.021 0.000 0.766 280 P CB 0.169 31.882 31.700 0.022 0.000 0.775 281 T N -5.773 108.791 114.554 0.018 0.000 2.990 281 T HA 0.140 4.485 4.350 -0.009 0.000 0.250 281 T C 1.053 175.761 174.700 0.013 0.000 1.041 281 T CA 0.014 62.123 62.100 0.014 0.000 1.010 281 T CB -0.573 68.301 68.868 0.011 0.000 1.003 281 T HN 0.037 nan 8.240 nan 0.000 0.499 282 L N 2.067 123.300 121.223 0.017 0.000 2.737 282 L HA 0.449 4.784 4.340 -0.009 0.000 0.236 282 L C 1.008 177.888 176.870 0.017 0.000 1.219 282 L CA -0.643 54.207 54.840 0.018 0.000 1.021 282 L CB -0.250 41.823 42.059 0.024 0.000 1.291 282 L HN 0.338 nan 8.230 nan 0.000 0.470 283 G N -0.282 108.526 108.800 0.014 0.000 2.319 283 G HA2 0.195 4.150 3.960 -0.009 0.000 0.308 283 G HA3 0.195 4.150 3.960 -0.009 0.000 0.308 283 G C 0.591 175.495 174.900 0.006 0.000 1.117 283 G CA -0.457 44.650 45.100 0.011 0.000 0.903 283 G HN 0.148 nan 8.290 nan 0.000 0.436 284 K N 0.203 120.605 120.400 0.004 0.000 2.360 284 K HA -0.054 4.260 4.320 -0.009 0.000 0.201 284 K C 1.161 177.760 176.600 -0.001 0.000 1.046 284 K CA 1.446 57.733 56.287 0.000 0.000 0.940 284 K CB 0.016 32.514 32.500 -0.003 0.000 0.748 284 K HN 0.700 nan 8.250 nan 0.000 0.465 285 T N -5.273 109.280 114.554 -0.001 0.000 2.886 285 T HA 0.203 4.548 4.350 -0.009 0.000 0.330 285 T C -2.678 172.022 174.700 -0.000 0.000 1.488 285 T CA -1.660 60.439 62.100 -0.002 0.000 1.054 285 T CB 1.860 70.725 68.868 -0.006 0.000 1.348 285 T HN -0.335 nan 8.240 nan 0.000 0.489 286 P HA -0.186 nan 4.420 nan 0.000 0.214 286 P C 1.510 178.810 177.300 0.001 0.000 1.169 286 P CA 1.977 65.078 63.100 0.001 0.000 0.908 286 P CB 0.046 31.746 31.700 0.000 0.000 0.791 287 E N 0.831 121.030 120.200 -0.003 0.000 2.136 287 E HA -0.293 4.052 4.350 -0.009 0.000 0.208 287 E C 1.762 178.361 176.600 -0.002 0.000 1.035 287 E CA 2.166 58.563 56.400 -0.005 0.000 0.838 287 E CB -1.177 28.518 29.700 -0.009 0.000 0.748 287 E HN 0.327 nan 8.360 nan 0.000 0.459 288 E N -0.111 120.088 120.200 -0.001 0.000 2.038 288 E HA -0.186 4.159 4.350 -0.009 0.000 0.195 288 E C 2.324 178.932 176.600 0.012 0.000 1.000 288 E CA 1.759 58.161 56.400 0.003 0.000 0.803 288 E CB -0.276 29.425 29.700 0.001 0.000 0.750 288 E HN 0.239 nan 8.360 nan 0.000 0.448 289 V N 1.373 121.294 119.914 0.011 0.000 2.324 289 V HA -0.278 3.837 4.120 -0.009 0.000 0.250 289 V C 2.408 178.511 176.094 0.015 0.000 1.060 289 V CA 2.236 64.546 62.300 0.015 0.000 1.042 289 V CB -0.828 31.003 31.823 0.013 0.000 0.650 289 V HN 0.338 nan 8.190 nan 0.000 0.450 290 T N -0.746 113.813 114.554 0.009 0.000 2.746 290 T HA -0.219 4.125 4.350 -0.009 0.000 0.267 290 T C 2.036 176.741 174.700 0.009 0.000 1.039 290 T CA 1.775 63.879 62.100 0.007 0.000 1.142 290 T CB -0.233 68.636 68.868 0.001 0.000 0.866 290 T HN 0.415 nan 8.240 nan 0.000 0.444 291 R N 0.439 120.946 120.500 0.011 0.000 2.082 291 R HA -0.146 4.189 4.340 -0.009 0.000 0.234 291 R C 2.481 178.806 176.300 0.041 0.000 1.136 291 R CA 2.062 58.173 56.100 0.018 0.000 0.935 291 R CB -0.759 29.556 30.300 0.025 0.000 0.842 291 R HN 0.291 nan 8.270 nan 0.000 0.430 292 T N 0.805 115.388 114.554 0.047 0.000 2.536 292 T HA -0.219 4.125 4.350 -0.009 0.000 0.263 292 T C 1.904 176.624 174.700 0.034 0.000 1.115 292 T CA 2.168 64.300 62.100 0.054 0.000 1.180 292 T CB -0.575 68.320 68.868 0.044 0.000 0.864 292 T HN 0.100 nan 8.240 nan 0.000 0.419 293 V N 2.773 122.699 119.914 0.021 0.000 2.250 293 V HA -0.295 3.820 4.120 -0.009 0.000 0.253 293 V C 2.505 178.601 176.094 0.004 0.000 1.065 293 V CA 2.021 64.326 62.300 0.008 0.000 1.039 293 V CB -0.774 31.054 31.823 0.008 0.000 0.647 293 V HN 0.481 nan 8.190 nan 0.000 0.446 294 N N 0.238 118.946 118.700 0.013 0.000 2.043 294 N HA -0.177 4.558 4.740 -0.009 0.000 0.193 294 N C 2.128 177.666 175.510 0.046 0.000 1.037 294 N CA 2.348 55.409 53.050 0.017 0.000 0.851 294 N CB -0.762 37.731 38.487 0.009 0.000 1.027 294 N HN 0.687 nan 8.380 nan 0.000 0.422 295 T N -0.348 114.263 114.554 0.094 0.000 2.929 295 T HA 0.017 4.362 4.350 -0.009 0.000 0.271 295 T C 1.892 176.597 174.700 0.009 0.000 1.085 295 T CA 1.320 63.551 62.100 0.218 0.000 1.125 295 T CB -0.116 68.966 68.868 0.357 0.000 0.874 295 T HN 0.206 nan 8.240 nan 0.000 0.494 296 A N 0.772 123.569 122.820 -0.040 0.000 1.854 296 A HA 0.148 4.463 4.320 -0.009 0.000 0.214 296 A C 2.651 180.143 177.584 -0.154 0.000 1.192 296 A CA 1.475 53.429 52.037 -0.139 0.000 0.611 296 A CB -1.099 17.848 19.000 -0.088 0.000 0.832 296 A HN 0.408 nan 8.150 nan 0.000 0.442 297 V N 0.069 119.933 119.914 -0.082 0.000 2.255 297 V HA -0.295 3.820 4.120 -0.009 0.000 0.247 297 V C 3.080 179.115 176.094 -0.099 0.000 1.051 297 V CA 2.166 64.421 62.300 -0.074 0.000 1.018 297 V CB -1.160 30.644 31.823 -0.032 0.000 0.641 297 V HN 0.618 nan 8.190 nan 0.000 0.445 298 A N -0.883 121.897 122.820 -0.067 0.000 2.024 298 A HA -0.181 4.133 4.320 -0.009 0.000 0.220 298 A C 2.207 179.677 177.584 -0.190 0.000 1.164 298 A CA 1.762 53.754 52.037 -0.076 0.000 0.643 298 A CB -0.511 18.512 19.000 0.037 0.000 0.806 298 A HN 0.531 nan 8.150 nan 0.000 0.451 299 L N -1.017 120.042 121.223 -0.275 0.000 2.056 299 L HA -0.150 4.185 4.340 -0.009 0.000 0.207 299 L C 2.830 179.464 176.870 -0.393 0.000 1.078 299 L CA 1.758 56.348 54.840 -0.416 0.000 0.749 299 L CB -0.794 40.873 42.059 -0.654 0.000 0.901 299 L HN 0.384 nan 8.230 nan 0.000 0.433 300 T N 0.419 114.765 114.554 -0.346 0.000 2.588 300 T HA -0.196 4.149 4.350 -0.009 0.000 0.261 300 T C 1.915 176.390 174.700 -0.374 0.000 1.069 300 T CA 1.286 63.164 62.100 -0.370 0.000 1.172 300 T CB -0.465 68.271 68.868 -0.221 0.000 0.863 300 T HN 0.183 nan 8.240 nan 0.000 0.408 301 L N 1.168 122.277 121.223 -0.191 0.000 2.197 301 L HA -0.185 4.149 4.340 -0.009 0.000 0.215 301 L C 2.811 179.564 176.870 -0.196 0.000 1.095 301 L CA 0.963 55.735 54.840 -0.112 0.000 0.764 301 L CB -0.746 41.274 42.059 -0.065 0.000 0.897 301 L HN 0.288 nan 8.230 nan 0.000 0.436 302 S N -0.569 114.978 115.700 -0.255 0.000 2.343 302 S HA -0.208 4.256 4.470 -0.009 0.000 0.219 302 S C 2.190 176.608 174.600 -0.304 0.000 1.033 302 S CA 1.545 59.585 58.200 -0.267 0.000 1.014 302 S CB -0.322 62.723 63.200 -0.258 0.000 0.915 302 S HN 0.547 nan 8.310 nan 0.000 0.435 303 C N 0.994 120.062 119.300 -0.386 0.000 2.398 303 C HA -0.100 4.354 4.460 -0.009 0.000 0.279 303 C C 1.440 176.227 174.990 -0.338 0.000 1.250 303 C CA 0.530 59.288 59.018 -0.434 0.000 1.786 303 C CB -1.770 25.506 27.740 -0.774 0.000 2.018 303 C HN 0.594 nan 8.230 nan 0.000 0.494 304 F N 0.517 120.347 119.950 -0.200 0.000 2.983 304 F HA 0.476 4.997 4.527 -0.010 0.000 0.307 304 F C 1.347 176.980 175.800 -0.278 0.000 1.218 304 F CA 0.182 57.989 58.000 -0.323 0.000 1.323 304 F CB -0.631 38.065 39.000 -0.507 0.000 0.989 304 F HN 0.354 nan 8.300 nan 0.000 0.509 305 G N -0.407 108.044 108.800 -0.582 0.000 2.882 305 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.198 305 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.198 305 G C 0.275 174.797 174.900 -0.631 0.000 1.977 305 G CA -0.383 44.209 45.100 -0.848 0.000 1.541 305 G HN 0.135 nan 8.290 nan 0.000 0.567 306 T N 3.505 117.881 114.554 -0.296 0.000 2.525 306 T HA 0.304 4.648 4.350 -0.009 0.000 0.239 306 T C 0.223 174.799 174.700 -0.207 0.000 1.047 306 T CA 1.181 63.166 62.100 -0.191 0.000 1.215 306 T CB 0.143 68.937 68.868 -0.123 0.000 1.025 306 T HN 0.564 nan 8.240 nan 0.000 0.487 307 K N 2.714 123.028 120.400 -0.143 0.000 2.156 307 K HA 0.336 4.651 4.320 -0.009 0.000 0.254 307 K C 1.154 177.723 176.600 -0.051 0.000 0.950 307 K CA -0.984 55.244 56.287 -0.098 0.000 0.849 307 K CB 1.545 34.014 32.500 -0.053 0.000 1.100 307 K HN 0.389 nan 8.250 nan 0.000 0.434 308 R N 1.318 121.798 120.500 -0.033 0.000 2.285 308 R HA -0.135 4.199 4.340 -0.009 0.000 0.213 308 R C 1.575 177.876 176.300 0.002 0.000 1.068 308 R CA 1.190 57.285 56.100 -0.008 0.000 1.004 308 R CB 0.077 30.382 30.300 0.008 0.000 0.873 308 R HN 0.701 nan 8.270 nan 0.000 0.467 309 E N -0.286 119.917 120.200 0.004 0.000 2.230 309 E HA 0.079 4.424 4.350 -0.009 0.000 0.192 309 E C 0.603 177.205 176.600 0.003 0.000 0.987 309 E CA 0.591 56.997 56.400 0.010 0.000 0.841 309 E CB 0.360 30.072 29.700 0.021 0.000 0.783 309 E HN 0.153 nan 8.360 nan 0.000 0.481 310 G N 0.376 109.176 108.800 0.001 0.000 2.362 310 G HA2 -0.039 3.916 3.960 -0.009 0.000 0.656 310 G HA3 -0.039 3.916 3.960 -0.009 0.000 0.656 310 G C -1.758 173.160 174.900 0.030 0.000 1.376 310 G CA -0.600 44.501 45.100 0.001 0.000 0.971 310 G HN 0.126 nan 8.290 nan 0.000 0.636 311 N N 0.778 119.499 118.700 0.035 0.000 2.310 311 N HA 0.447 5.181 4.740 -0.009 0.000 0.292 311 N C -1.256 174.320 175.510 0.109 0.000 1.049 311 N CA -0.664 52.429 53.050 0.072 0.000 0.849 311 N CB 1.898 40.395 38.487 0.017 0.000 1.532 311 N HN 0.868 nan 8.380 nan 0.000 0.479 312 H N -0.281 118.804 119.070 0.024 0.000 2.609 312 H HA 0.357 4.909 4.556 -0.006 0.000 0.344 312 H C -0.775 174.668 175.328 0.191 0.000 1.040 312 H CA -0.526 55.574 56.048 0.087 0.000 1.216 312 H CB 1.392 31.212 29.762 0.096 0.000 1.529 312 H HN 0.228 nan 8.280 nan 0.000 0.519 313 K N 4.878 125.382 120.400 0.174 0.000 2.436 313 K HA 0.135 4.449 4.320 -0.009 0.000 0.282 313 K C -2.256 174.315 176.600 -0.048 0.000 1.044 313 K CA -1.213 55.096 56.287 0.036 0.000 1.028 313 K CB 0.260 32.821 32.500 0.101 0.000 0.919 313 K HN 0.460 nan 8.250 nan 0.000 0.474 314 P HA -0.095 nan 4.420 nan 0.000 0.270 314 P C -0.261 177.009 177.300 -0.051 0.000 1.221 314 P CA 0.271 63.302 63.100 -0.114 0.000 0.788 314 P CB 0.472 32.113 31.700 -0.100 0.000 0.904 315 E N -3.012 117.175 120.200 -0.021 0.000 5.086 315 E HA -0.208 4.136 4.350 -0.009 0.000 0.187 315 E C -0.113 176.450 176.600 -0.061 0.000 1.056 315 E CA 1.721 58.103 56.400 -0.030 0.000 2.105 315 E CB -2.040 27.637 29.700 -0.038 0.000 1.787 315 E HN 0.478 nan 8.360 nan 0.000 0.445 316 T N 1.368 115.852 114.554 -0.118 0.000 2.884 316 T HA 0.231 4.575 4.350 -0.009 0.000 0.298 316 T C -0.286 174.248 174.700 -0.277 0.000 0.998 316 T CA 0.091 62.041 62.100 -0.251 0.000 1.124 316 T CB 0.872 69.469 68.868 -0.452 0.000 0.931 316 T HN 0.152 nan 8.240 nan 0.000 0.531 317 D N 1.421 121.684 120.400 -0.228 0.000 2.443 317 D HA 0.221 4.856 4.640 -0.009 0.000 0.221 317 D C 0.140 176.348 176.300 -0.152 0.000 1.097 317 D CA -0.426 53.502 54.000 -0.120 0.000 0.865 317 D CB 0.241 41.010 40.800 -0.051 0.000 1.034 317 D HN 0.480 nan 8.370 nan 0.000 0.511 318 Y N 2.233 122.555 120.300 0.036 0.000 2.497 318 Y HA 0.071 4.622 4.550 0.001 0.000 0.292 318 Y C 1.011 176.919 175.900 0.014 0.000 1.137 318 Y CA 0.319 58.435 58.100 0.027 0.000 1.285 318 Y CB -0.129 38.349 38.460 0.031 0.000 0.991 318 Y HN 0.356 nan 8.280 nan 0.000 0.556 319 L N 0.000 121.297 121.223 0.123 0.000 2.949 319 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 319 L CA 0.000 54.884 54.840 0.073 0.000 0.813 319 L CB 0.000 42.090 42.059 0.052 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502