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 1txg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVSILGAGA MGSALSVPLV DNGNEVRIWG TEFDTEILKS ISAGREHPRL DATA SEQUENCE GVKLNGVEIF WPEQLEKCLE NAEVVLLGVS TDGVLPVMSR ILPYLKDQYI DATA SEQUENCE VLISKGLIDF DNSVLTVPEA VWRLKHDLRE RTVAITGPAI AREVAKRMPT DATA SEQUENCE TVVFSSPSES SANKMKEIFE TEYFGVEVTT DIIGTEITSA LKNVYSIAIA DATA SEQUENCE WIRGYESRKN VEMSNAKGVI ATRAINEMAE LIEILGGDRE TAFGLSGFGD DATA SEQUENCE LIATFRGGRN GMLGELLGKG LSIDEAMEEL ERRGVGVVEG YKTAEKAYRL DATA SEQUENCE SSKINADTKL LDSIYRVLYE GLKVEEVLFE LATFK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 I N 2.379 122.942 120.570 -0.011 0.000 2.337 2 I HA 0.382 4.549 4.170 -0.004 0.000 0.291 2 I C -0.748 175.357 176.117 -0.020 0.000 1.046 2 I CA -0.679 60.613 61.300 -0.014 0.000 1.324 2 I CB 0.815 38.810 38.000 -0.008 0.000 1.409 2 I HN 0.231 nan 8.210 nan 0.000 0.494 3 V N 5.394 125.288 119.914 -0.033 0.000 2.444 3 V HA 0.307 4.424 4.120 -0.004 0.000 0.294 3 V C -0.036 176.042 176.094 -0.027 0.000 1.022 3 V CA -0.454 61.826 62.300 -0.034 0.000 0.850 3 V CB 1.740 33.515 31.823 -0.080 0.000 0.992 3 V HN 0.703 nan 8.190 nan 0.000 0.426 4 S N 5.795 121.478 115.700 -0.029 0.000 2.438 4 S HA 0.626 5.093 4.470 -0.004 0.000 0.316 4 S C -0.275 174.331 174.600 0.010 0.000 1.084 4 S CA -0.339 57.835 58.200 -0.043 0.000 1.107 4 S CB 0.780 63.903 63.200 -0.129 0.000 0.981 4 S HN 0.551 nan 8.310 nan 0.000 0.466 5 I N 4.312 124.915 120.570 0.055 0.000 2.304 5 I HA 0.292 4.459 4.170 -0.004 0.000 0.291 5 I C -0.613 175.598 176.117 0.156 0.000 1.018 5 I CA -0.359 60.998 61.300 0.095 0.000 1.260 5 I CB 0.682 38.738 38.000 0.094 0.000 1.390 5 I HN 0.338 nan 8.210 nan 0.000 0.475 6 L N 6.815 128.141 121.223 0.172 0.000 2.265 6 L HA 0.719 5.057 4.340 -0.004 0.000 0.289 6 L C 0.467 177.539 176.870 0.337 0.000 1.033 6 L CA -0.525 54.515 54.840 0.333 0.000 0.814 6 L CB 1.080 43.246 42.059 0.178 0.000 1.203 6 L HN 0.873 nan 8.230 nan 0.000 0.423 7 G N 2.394 111.410 108.800 0.361 0.000 2.907 7 G HA2 0.056 4.013 3.960 -0.004 0.000 0.686 7 G HA3 0.056 4.013 3.960 -0.004 0.000 0.686 7 G C -0.080 174.870 174.900 0.084 0.000 1.115 7 G CA -0.297 44.891 45.100 0.147 0.000 0.760 7 G HN 0.881 nan 8.290 nan 0.000 0.620 8 A N 1.630 124.457 122.820 0.013 0.000 2.507 8 A HA 0.724 5.041 4.320 -0.004 0.000 0.270 8 A C 1.632 179.307 177.584 0.152 0.000 1.318 8 A CA 1.272 53.331 52.037 0.037 0.000 0.924 8 A CB -0.267 18.678 19.000 -0.091 0.000 1.061 8 A HN 2.316 nan 8.150 nan 0.000 0.516 9 G N -1.687 107.186 108.800 0.121 0.000 2.732 9 G HA2 0.355 4.313 3.960 -0.004 0.000 0.244 9 G HA3 0.355 4.313 3.960 -0.004 0.000 0.244 9 G C 1.178 176.138 174.900 0.099 0.000 1.226 9 G CA 0.071 45.247 45.100 0.126 0.000 0.860 9 G HN 0.640 nan 8.290 nan 0.000 0.583 10 A N 0.865 123.697 122.820 0.020 0.000 1.877 10 A HA -0.103 4.215 4.320 -0.004 0.000 0.216 10 A C 2.304 179.824 177.584 -0.106 0.000 1.186 10 A CA 2.405 54.346 52.037 -0.160 0.000 0.620 10 A CB -0.452 18.489 19.000 -0.098 0.000 0.822 10 A HN 0.677 nan 8.150 nan 0.000 0.443 11 M N 0.195 119.783 119.600 -0.020 0.000 2.077 11 M HA 0.024 4.502 4.480 -0.004 0.000 0.261 11 M C 2.031 178.348 176.300 0.028 0.000 1.070 11 M CA 2.057 57.364 55.300 0.012 0.000 1.125 11 M CB -1.038 31.583 32.600 0.035 0.000 1.339 11 M HN 0.293 nan 8.290 nan 0.000 0.409 12 G N -1.328 107.498 108.800 0.044 0.000 2.442 12 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.219 12 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.219 12 G C 1.560 176.489 174.900 0.049 0.000 1.141 12 G CA 1.162 46.301 45.100 0.066 0.000 0.763 12 G HN 0.538 nan 8.290 nan 0.000 0.554 13 S N 0.770 116.481 115.700 0.019 0.000 2.402 13 S HA 0.062 4.529 4.470 -0.004 0.000 0.229 13 S C 2.749 177.328 174.600 -0.036 0.000 1.021 13 S CA 1.038 59.241 58.200 0.004 0.000 0.974 13 S CB -0.250 62.935 63.200 -0.025 0.000 0.800 13 S HN 0.583 nan 8.310 nan 0.000 0.484 14 A N 1.362 124.144 122.820 -0.063 0.000 1.930 14 A HA 0.044 4.362 4.320 -0.004 0.000 0.217 14 A C 1.978 179.548 177.584 -0.022 0.000 1.175 14 A CA 1.000 53.009 52.037 -0.047 0.000 0.627 14 A CB -0.634 18.346 19.000 -0.034 0.000 0.815 14 A HN 0.468 nan 8.150 nan 0.000 0.443 15 L N 0.797 122.023 121.223 0.006 0.000 2.362 15 L HA -0.146 4.191 4.340 -0.004 0.000 0.219 15 L C 2.792 179.653 176.870 -0.015 0.000 1.134 15 L CA 1.166 56.013 54.840 0.012 0.000 0.807 15 L CB -0.414 41.745 42.059 0.167 0.000 0.927 15 L HN 0.611 nan 8.230 nan 0.000 0.447 16 S N -0.949 114.746 115.700 -0.009 0.000 2.442 16 S HA -0.117 4.351 4.470 -0.004 0.000 0.236 16 S C 1.842 176.418 174.600 -0.039 0.000 1.007 16 S CA 0.971 59.153 58.200 -0.029 0.000 0.965 16 S CB -0.542 62.658 63.200 0.001 0.000 0.773 16 S HN 0.189 nan 8.310 nan 0.000 0.504 17 V N 3.563 123.461 119.914 -0.026 0.000 2.244 17 V HA -0.046 4.071 4.120 -0.004 0.000 0.244 17 V C -0.058 176.054 176.094 0.030 0.000 1.042 17 V CA 1.855 64.158 62.300 0.004 0.000 1.006 17 V CB -1.693 30.137 31.823 0.011 0.000 0.641 17 V HN 0.418 nan 8.190 nan 0.000 0.446 18 P HA -0.151 nan 4.420 nan 0.000 0.216 18 P C 1.947 179.173 177.300 -0.123 0.000 1.150 18 P CA 1.528 64.589 63.100 -0.064 0.000 0.837 18 P CB -0.028 31.476 31.700 -0.326 0.000 0.786 19 L N -0.830 120.275 121.223 -0.196 0.000 2.046 19 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 19 L C 2.746 179.530 176.870 -0.143 0.000 1.077 19 L CA 1.299 55.975 54.840 -0.273 0.000 0.747 19 L CB -1.052 40.796 42.059 -0.352 0.000 0.896 19 L HN -0.161 nan 8.230 nan 0.000 0.432 20 V N -0.371 119.494 119.914 -0.082 0.000 2.358 20 V HA -0.274 3.844 4.120 -0.004 0.000 0.246 20 V C 2.031 178.112 176.094 -0.022 0.000 1.047 20 V CA 1.795 64.070 62.300 -0.041 0.000 1.035 20 V CB -0.522 31.290 31.823 -0.017 0.000 0.658 20 V HN 0.417 nan 8.190 nan 0.000 0.452 21 D N 0.277 120.677 120.400 0.000 0.000 2.190 21 D HA -0.148 4.489 4.640 -0.004 0.000 0.200 21 D C 1.842 178.143 176.300 0.002 0.000 0.992 21 D CA 1.023 55.041 54.000 0.029 0.000 0.854 21 D CB -0.373 40.485 40.800 0.096 0.000 0.936 21 D HN 0.375 nan 8.370 nan 0.000 0.462 22 N N -0.395 118.285 118.700 -0.032 0.000 2.461 22 N HA 0.032 4.769 4.740 -0.004 0.000 0.188 22 N C 1.076 176.563 175.510 -0.039 0.000 1.134 22 N CA 0.794 53.820 53.050 -0.040 0.000 0.878 22 N CB 0.915 39.362 38.487 -0.066 0.000 0.972 22 N HN 0.227 nan 8.380 nan 0.000 0.456 23 G N 0.858 109.638 108.800 -0.033 0.000 2.143 23 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.249 23 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.249 23 G C 0.027 174.907 174.900 -0.034 0.000 0.981 23 G CA -0.360 44.725 45.100 -0.025 0.000 0.665 23 G HN 0.292 nan 8.290 nan 0.000 0.528 24 N N 0.544 119.209 118.700 -0.058 0.000 2.467 24 N HA 0.280 5.018 4.740 -0.004 0.000 0.262 24 N C 0.141 175.626 175.510 -0.041 0.000 1.234 24 N CA -0.044 52.967 53.050 -0.065 0.000 0.952 24 N CB 0.842 39.256 38.487 -0.121 0.000 1.158 24 N HN 0.569 nan 8.380 nan 0.000 0.463 25 E N 1.267 121.450 120.200 -0.028 0.000 2.105 25 E HA 0.233 4.581 4.350 -0.004 0.000 0.285 25 E C -1.207 175.390 176.600 -0.005 0.000 1.055 25 E CA -0.498 55.900 56.400 -0.004 0.000 0.843 25 E CB 0.492 30.198 29.700 0.010 0.000 1.067 25 E HN 0.154 nan 8.360 nan 0.000 0.398 26 V N 5.749 125.667 119.914 0.007 0.000 2.459 26 V HA 0.494 4.612 4.120 -0.004 0.000 0.295 26 V C -0.048 176.088 176.094 0.069 0.000 1.029 26 V CA -0.731 61.575 62.300 0.010 0.000 0.874 26 V CB 1.637 33.450 31.823 -0.017 0.000 0.985 26 V HN 0.690 nan 8.190 nan 0.000 0.438 27 R N 4.393 124.945 120.500 0.086 0.000 2.750 27 R HA 0.778 5.115 4.340 -0.004 0.000 0.281 27 R C -1.398 174.999 176.300 0.162 0.000 0.972 27 R CA -0.767 55.446 56.100 0.188 0.000 0.912 27 R CB 2.631 33.023 30.300 0.153 0.000 1.187 27 R HN 0.565 nan 8.270 nan 0.000 0.464 28 I N 1.230 121.941 120.570 0.234 0.000 2.466 28 I HA 0.302 4.470 4.170 -0.004 0.000 0.289 28 I C -1.179 175.100 176.117 0.269 0.000 1.026 28 I CA -0.658 60.753 61.300 0.185 0.000 1.078 28 I CB 1.773 39.831 38.000 0.096 0.000 1.249 28 I HN 0.567 nan 8.210 nan 0.000 0.429 29 W N 6.376 127.698 121.300 0.037 0.000 2.529 29 W HA 0.736 5.394 4.660 -0.004 0.000 0.321 29 W C -0.212 176.291 176.519 -0.026 0.000 1.047 29 W CA -0.523 56.837 57.345 0.025 0.000 1.216 29 W CB 1.753 31.208 29.460 -0.009 0.000 1.357 29 W HN 0.477 nan 8.180 nan 0.000 0.489 30 G N 3.156 111.527 108.800 -0.715 0.000 2.389 30 G HA2 0.477 4.435 3.960 -0.004 0.000 0.328 30 G HA3 0.477 4.435 3.960 -0.004 0.000 0.328 30 G C -0.045 174.039 174.900 -1.360 0.000 1.133 30 G CA -0.342 44.267 45.100 -0.818 0.000 0.891 30 G HN 0.619 nan 8.290 nan 0.000 0.485 31 T N -0.581 113.396 114.554 -0.961 0.000 2.729 31 T HA 0.208 4.556 4.350 -0.004 0.000 0.298 31 T C 1.155 175.588 174.700 -0.444 0.000 1.013 31 T CA 0.059 61.718 62.100 -0.734 0.000 0.957 31 T CB 0.877 69.593 68.868 -0.253 0.000 1.130 31 T HN 0.354 nan 8.240 nan 0.000 0.526 32 E N -0.195 119.767 120.200 -0.397 0.000 2.265 32 E HA 0.065 4.413 4.350 -0.004 0.000 0.196 32 E C 1.147 177.440 176.600 -0.512 0.000 0.996 32 E CA 1.098 57.222 56.400 -0.460 0.000 0.832 32 E CB -0.496 28.845 29.700 -0.598 0.000 0.756 32 E HN 0.714 nan 8.360 nan 0.000 0.491 33 F N 0.098 120.005 119.950 -0.071 0.000 2.732 33 F HA 0.106 4.631 4.527 -0.004 0.000 0.303 33 F C 0.870 176.621 175.800 -0.081 0.000 1.110 33 F CA 0.014 57.982 58.000 -0.053 0.000 1.355 33 F CB 0.500 39.480 39.000 -0.033 0.000 1.081 33 F HN -0.122 nan 8.300 nan 0.000 0.565 34 D N -0.926 119.450 120.400 -0.040 0.000 2.440 34 D HA 0.049 4.686 4.640 -0.004 0.000 0.216 34 D C 1.855 178.056 176.300 -0.165 0.000 1.150 34 D CA 0.359 54.289 54.000 -0.115 0.000 0.832 34 D CB 0.055 40.722 40.800 -0.223 0.000 0.992 34 D HN 0.060 nan 8.370 nan 0.000 0.502 35 T N 0.442 114.949 114.554 -0.079 0.000 2.720 35 T HA -0.201 4.146 4.350 -0.004 0.000 0.268 35 T C 1.792 176.476 174.700 -0.026 0.000 1.037 35 T CA 1.332 63.424 62.100 -0.012 0.000 1.144 35 T CB 0.070 68.995 68.868 0.095 0.000 0.864 35 T HN 0.345 nan 8.240 nan 0.000 0.444 36 E N 0.694 120.878 120.200 -0.026 0.000 2.049 36 E HA -0.174 4.174 4.350 -0.004 0.000 0.198 36 E C 2.143 178.681 176.600 -0.103 0.000 1.007 36 E CA 1.416 57.795 56.400 -0.036 0.000 0.809 36 E CB -0.316 29.369 29.700 -0.025 0.000 0.749 36 E HN 0.510 nan 8.360 nan 0.000 0.450 37 I N 0.297 120.763 120.570 -0.174 0.000 2.226 37 I HA -0.247 3.920 4.170 -0.004 0.000 0.245 37 I C 2.339 178.274 176.117 -0.304 0.000 1.100 37 I CA 0.462 61.580 61.300 -0.303 0.000 1.374 37 I CB -0.151 37.622 38.000 -0.379 0.000 1.057 37 I HN 0.233 nan 8.210 nan 0.000 0.413 38 L N 0.618 121.630 121.223 -0.352 0.000 2.141 38 L HA -0.167 4.171 4.340 -0.004 0.000 0.209 38 L C 2.326 179.022 176.870 -0.290 0.000 1.094 38 L CA 1.778 56.312 54.840 -0.511 0.000 0.763 38 L CB -0.801 40.600 42.059 -1.096 0.000 0.908 38 L HN 0.120 nan 8.230 nan 0.000 0.437 39 K N -1.500 118.847 120.400 -0.088 0.000 2.103 39 K HA -0.062 4.256 4.320 -0.004 0.000 0.204 39 K C 2.210 178.821 176.600 0.017 0.000 1.052 39 K CA 1.175 57.522 56.287 0.100 0.000 0.945 39 K CB -0.022 32.570 32.500 0.153 0.000 0.722 39 K HN 0.167 nan 8.250 nan 0.000 0.443 40 S N 1.188 116.859 115.700 -0.047 0.000 2.353 40 S HA -0.126 4.341 4.470 -0.004 0.000 0.222 40 S C 1.920 176.491 174.600 -0.049 0.000 1.035 40 S CA 1.264 59.433 58.200 -0.052 0.000 1.025 40 S CB -0.211 62.936 63.200 -0.089 0.000 0.902 40 S HN 0.200 nan 8.310 nan 0.000 0.440 41 I N 1.187 121.706 120.570 -0.086 0.000 2.252 41 I HA -0.108 4.060 4.170 -0.004 0.000 0.245 41 I C 2.156 178.255 176.117 -0.030 0.000 1.102 41 I CA 0.864 62.129 61.300 -0.058 0.000 1.385 41 I CB -0.309 37.641 38.000 -0.083 0.000 1.064 41 I HN 0.172 nan 8.210 nan 0.000 0.414 42 S N 0.668 116.356 115.700 -0.020 0.000 2.481 42 S HA 0.034 4.502 4.470 -0.004 0.000 0.231 42 S C 1.901 176.523 174.600 0.036 0.000 0.996 42 S CA 0.929 59.147 58.200 0.031 0.000 0.942 42 S CB -0.093 63.177 63.200 0.118 0.000 0.768 42 S HN 0.510 nan 8.310 nan 0.000 0.520 43 A N 0.414 123.249 122.820 0.026 0.000 2.275 43 A HA 0.532 4.850 4.320 -0.004 0.000 0.212 43 A C 1.621 179.210 177.584 0.009 0.000 1.201 43 A CA 0.571 52.620 52.037 0.020 0.000 0.843 43 A CB -0.621 18.391 19.000 0.020 0.000 0.873 43 A HN 0.755 nan 8.150 nan 0.000 0.492 44 G N -0.568 108.235 108.800 0.005 0.000 2.148 44 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.254 44 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.254 44 G C 0.382 175.284 174.900 0.004 0.000 0.981 44 G CA 0.426 45.529 45.100 0.004 0.000 0.670 44 G HN 0.616 nan 8.290 nan 0.000 0.528 45 R N 0.279 120.780 120.500 0.001 0.000 2.546 45 R HA 0.449 4.787 4.340 -0.004 0.000 0.266 45 R C 0.477 176.783 176.300 0.009 0.000 1.086 45 R CA -0.615 55.487 56.100 0.003 0.000 1.160 45 R CB 0.638 30.937 30.300 -0.001 0.000 1.138 45 R HN 0.461 nan 8.270 nan 0.000 0.567 46 E N 1.289 121.500 120.200 0.019 0.000 2.415 46 E HA -0.084 4.264 4.350 -0.004 0.000 0.262 46 E C -0.157 176.480 176.600 0.063 0.000 1.038 46 E CA 0.071 56.497 56.400 0.043 0.000 0.921 46 E CB 0.360 30.085 29.700 0.041 0.000 0.950 46 E HN 0.318 nan 8.360 nan 0.000 0.438 47 H N 4.591 123.652 119.070 -0.014 0.000 3.046 47 H HA -0.010 4.544 4.556 -0.004 0.000 0.303 47 H C -1.703 173.618 175.328 -0.011 0.000 1.002 47 H CA -1.853 54.185 56.048 -0.017 0.000 1.460 47 H CB 0.871 30.623 29.762 -0.016 0.000 1.493 47 H HN 0.346 nan 8.280 nan 0.000 0.559 48 P HA -0.112 nan 4.420 nan 0.000 0.221 48 P C 0.970 178.374 177.300 0.173 0.000 1.145 48 P CA 0.967 64.133 63.100 0.110 0.000 0.795 48 P CB 0.443 32.152 31.700 0.016 0.000 0.775 49 R N -1.130 119.578 120.500 0.346 0.000 2.334 49 R HA 0.306 4.644 4.340 -0.004 0.000 0.216 49 R C 1.824 178.133 176.300 0.016 0.000 0.905 49 R CA 0.093 56.283 56.100 0.149 0.000 1.064 49 R CB -0.368 30.023 30.300 0.153 0.000 1.046 49 R HN 0.335 nan 8.270 nan 0.000 0.508 50 L N -1.804 119.425 121.223 0.010 0.000 2.653 50 L HA 0.287 4.625 4.340 -0.004 0.000 0.230 50 L C 1.025 177.892 176.870 -0.006 0.000 1.055 50 L CA 0.549 55.353 54.840 -0.060 0.000 0.880 50 L CB 0.192 42.159 42.059 -0.154 0.000 1.195 50 L HN 0.270 nan 8.230 nan 0.000 0.492 51 G N 1.808 110.627 108.800 0.031 0.000 2.160 51 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.251 51 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.251 51 G C 0.025 174.933 174.900 0.013 0.000 1.008 51 G CA 0.405 45.519 45.100 0.022 0.000 0.724 51 G HN 0.368 nan 8.290 nan 0.000 0.514 52 V N -3.519 116.406 119.914 0.019 0.000 2.925 52 V HA 0.850 4.968 4.120 -0.004 0.000 0.311 52 V C -0.124 175.989 176.094 0.032 0.000 1.104 52 V CA -1.663 60.643 62.300 0.011 0.000 0.954 52 V CB 1.778 33.594 31.823 -0.012 0.000 1.022 52 V HN 0.262 nan 8.190 nan 0.000 0.427 53 K N 4.136 124.548 120.400 0.021 0.000 2.276 53 K HA 0.584 4.902 4.320 -0.004 0.000 0.283 53 K C -0.835 175.779 176.600 0.023 0.000 1.044 53 K CA -0.376 55.927 56.287 0.026 0.000 0.944 53 K CB 1.409 33.918 32.500 0.014 0.000 1.012 53 K HN 0.654 nan 8.250 nan 0.000 0.472 54 L N 3.106 124.349 121.223 0.033 0.000 2.290 54 L HA 0.207 4.545 4.340 -0.004 0.000 0.284 54 L C 0.390 177.270 176.870 0.017 0.000 1.078 54 L CA -0.457 54.400 54.840 0.028 0.000 0.815 54 L CB 0.412 42.499 42.059 0.046 0.000 1.162 54 L HN 0.587 nan 8.230 nan 0.000 0.435 55 N N 1.518 120.225 118.700 0.011 0.000 2.417 55 N HA 0.311 5.048 4.740 -0.004 0.000 0.300 55 N C 0.680 176.195 175.510 0.009 0.000 1.102 55 N CA 0.576 53.631 53.050 0.008 0.000 0.886 55 N CB 2.154 40.644 38.487 0.005 0.000 1.203 55 N HN 0.789 nan 8.380 nan 0.000 0.496 56 G N 0.411 109.216 108.800 0.009 0.000 2.160 56 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.251 56 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.251 56 G C 0.014 174.925 174.900 0.017 0.000 1.008 56 G CA 0.754 45.860 45.100 0.010 0.000 0.724 56 G HN 0.643 nan 8.290 nan 0.000 0.514 57 V N -2.796 117.131 119.914 0.021 0.000 2.513 57 V HA 0.831 4.948 4.120 -0.004 0.000 0.299 57 V C 0.087 176.204 176.094 0.040 0.000 1.035 57 V CA -1.173 61.150 62.300 0.038 0.000 0.889 57 V CB 2.103 33.950 31.823 0.040 0.000 0.988 57 V HN 0.369 nan 8.190 nan 0.000 0.440 58 E N 3.240 123.487 120.200 0.079 0.000 2.227 58 E HA 0.553 4.901 4.350 -0.004 0.000 0.282 58 E C -1.126 175.511 176.600 0.061 0.000 1.015 58 E CA -0.747 55.680 56.400 0.045 0.000 0.823 58 E CB 1.453 31.213 29.700 0.100 0.000 1.081 58 E HN 0.773 nan 8.360 nan 0.000 0.396 59 I N 4.302 124.799 120.570 -0.121 0.000 2.428 59 I HA 0.289 4.457 4.170 -0.004 0.000 0.296 59 I C -0.776 175.153 176.117 -0.313 0.000 0.985 59 I CA -0.244 60.986 61.300 -0.115 0.000 1.260 59 I CB 0.798 38.693 38.000 -0.175 0.000 1.389 59 I HN 0.430 nan 8.210 nan 0.000 0.484 60 F N 3.335 123.263 119.950 -0.036 0.000 2.540 60 F HA 0.466 4.992 4.527 -0.002 0.000 0.317 60 F C -0.584 175.180 175.800 -0.059 0.000 1.104 60 F CA -0.604 57.461 58.000 0.108 0.000 0.913 60 F CB 1.258 40.410 39.000 0.254 0.000 1.170 60 F HN 0.319 nan 8.300 nan 0.000 0.450 61 W N 3.487 124.898 121.300 0.186 0.000 2.298 61 W HA 0.422 5.079 4.660 -0.004 0.000 0.358 61 W C -1.513 175.049 176.519 0.070 0.000 1.241 61 W CA -1.333 56.016 57.345 0.007 0.000 1.385 61 W CB -0.058 29.398 29.460 -0.005 0.000 1.225 61 W HN 0.300 nan 8.180 nan 0.000 0.654 62 P HA -0.258 nan 4.420 nan 0.000 0.216 62 P C 0.764 178.372 177.300 0.514 0.000 1.157 62 P CA 2.200 65.432 63.100 0.219 0.000 0.880 62 P CB 0.178 31.914 31.700 0.060 0.000 0.791 63 E N -0.926 119.476 120.200 0.337 0.000 2.478 63 E HA -0.120 4.228 4.350 -0.004 0.000 0.198 63 E C 1.201 177.960 176.600 0.265 0.000 1.046 63 E CA 0.474 57.029 56.400 0.258 0.000 0.870 63 E CB -0.268 29.528 29.700 0.160 0.000 0.818 63 E HN 0.521 nan 8.360 nan 0.000 0.527 64 Q N 0.270 120.301 119.800 0.385 0.000 2.204 64 Q HA 0.067 4.404 4.340 -0.004 0.000 0.209 64 Q C 1.566 177.701 176.000 0.224 0.000 0.861 64 Q CA -0.273 55.739 55.803 0.350 0.000 0.971 64 Q CB 0.343 29.391 28.738 0.517 0.000 1.095 64 Q HN 0.137 nan 8.270 nan 0.000 0.486 65 L N 1.526 122.811 121.223 0.102 0.000 2.013 65 L HA -0.271 4.066 4.340 -0.004 0.000 0.212 65 L C 2.186 178.707 176.870 -0.583 0.000 1.073 65 L CA 2.222 56.781 54.840 -0.468 0.000 0.753 65 L CB -0.321 41.400 42.059 -0.565 0.000 0.890 65 L HN 0.289 nan 8.230 nan 0.000 0.432 66 E N -0.897 118.969 120.200 -0.557 0.000 2.058 66 E HA -0.254 4.094 4.350 -0.004 0.000 0.194 66 E C 2.110 178.439 176.600 -0.452 0.000 0.997 66 E CA 1.256 57.183 56.400 -0.788 0.000 0.801 66 E CB -0.058 29.334 29.700 -0.514 0.000 0.746 66 E HN 0.314 nan 8.360 nan 0.000 0.450 67 K N 0.469 120.732 120.400 -0.227 0.000 2.097 67 K HA -0.143 4.174 4.320 -0.004 0.000 0.206 67 K C 2.312 178.704 176.600 -0.346 0.000 1.049 67 K CA 1.023 57.243 56.287 -0.111 0.000 0.933 67 K CB -0.936 31.649 32.500 0.141 0.000 0.717 67 K HN 0.325 nan 8.250 nan 0.000 0.442 68 C N 0.949 119.839 119.300 -0.683 0.000 2.413 68 C HA -0.061 4.396 4.460 -0.004 0.000 0.277 68 C C 2.450 177.037 174.990 -0.671 0.000 1.265 68 C CA 0.579 58.836 59.018 -1.268 0.000 1.752 68 C CB -0.912 26.216 27.740 -1.020 0.000 1.998 68 C HN 0.378 nan 8.230 nan 0.000 0.489 69 L N 0.314 121.236 121.223 -0.502 0.000 2.558 69 L HA 0.142 4.479 4.340 -0.004 0.000 0.225 69 L C 1.183 177.917 176.870 -0.226 0.000 1.128 69 L CA 0.169 54.805 54.840 -0.340 0.000 0.868 69 L CB -0.552 41.297 42.059 -0.351 0.000 1.006 69 L HN 0.401 nan 8.230 nan 0.000 0.454 70 E N 1.659 121.728 120.200 -0.219 0.000 2.415 70 E HA -0.110 4.238 4.350 -0.004 0.000 0.260 70 E C 0.151 176.705 176.600 -0.077 0.000 1.016 70 E CA 0.050 56.380 56.400 -0.118 0.000 0.924 70 E CB 0.194 29.844 29.700 -0.084 0.000 0.961 70 E HN 0.251 nan 8.360 nan 0.000 0.459 71 N N 1.035 119.707 118.700 -0.048 0.000 2.863 71 N HA -0.230 4.507 4.740 -0.004 0.000 0.245 71 N C -0.584 174.909 175.510 -0.027 0.000 1.001 71 N CA 0.998 54.032 53.050 -0.026 0.000 0.901 71 N CB -1.574 36.905 38.487 -0.012 0.000 1.124 71 N HN 0.491 nan 8.380 nan 0.000 0.582 72 A N 0.795 123.584 122.820 -0.051 0.000 2.520 72 A HA 0.217 4.534 4.320 -0.004 0.000 0.245 72 A C 1.209 178.792 177.584 -0.002 0.000 1.072 72 A CA 0.365 52.377 52.037 -0.042 0.000 0.761 72 A CB 0.254 19.206 19.000 -0.079 0.000 1.004 72 A HN 0.330 nan 8.150 nan 0.000 0.499 73 E N 0.982 121.200 120.200 0.029 0.000 2.364 73 E HA 0.172 4.520 4.350 -0.004 0.000 0.196 73 E C -0.538 176.157 176.600 0.158 0.000 0.990 73 E CA 0.338 56.791 56.400 0.088 0.000 0.886 73 E CB 0.596 30.356 29.700 0.101 0.000 0.866 73 E HN 0.460 nan 8.360 nan 0.000 0.493 74 V N 1.377 121.354 119.914 0.107 0.000 2.709 74 V HA 0.318 4.436 4.120 -0.004 0.000 0.308 74 V C -0.653 175.485 176.094 0.073 0.000 1.062 74 V CA -0.953 61.428 62.300 0.136 0.000 0.901 74 V CB 2.313 34.203 31.823 0.113 0.000 1.003 74 V HN -0.203 nan 8.190 nan 0.000 0.425 75 V N 5.356 125.318 119.914 0.080 0.000 2.444 75 V HA 0.489 4.606 4.120 -0.004 0.000 0.294 75 V C -0.456 175.678 176.094 0.066 0.000 1.022 75 V CA -0.448 61.876 62.300 0.040 0.000 0.850 75 V CB 1.788 33.617 31.823 0.010 0.000 0.992 75 V HN 0.733 nan 8.190 nan 0.000 0.426 76 L N 6.108 127.373 121.223 0.071 0.000 2.287 76 L HA 0.568 4.906 4.340 -0.004 0.000 0.287 76 L C -0.585 176.328 176.870 0.072 0.000 1.022 76 L CA -0.551 54.341 54.840 0.086 0.000 0.814 76 L CB 1.106 43.242 42.059 0.129 0.000 1.217 76 L HN 0.557 nan 8.230 nan 0.000 0.420 77 L N 6.107 127.363 121.223 0.055 0.000 2.334 77 L HA 0.292 4.630 4.340 -0.004 0.000 0.286 77 L C 0.948 177.858 176.870 0.067 0.000 1.108 77 L CA -0.248 54.628 54.840 0.060 0.000 0.875 77 L CB 0.507 42.585 42.059 0.032 0.000 1.246 77 L HN 0.799 nan 8.230 nan 0.000 0.439 78 G N 3.831 112.688 108.800 0.095 0.000 3.636 78 G HA2 0.420 4.377 3.960 -0.004 0.000 0.260 78 G HA3 0.420 4.377 3.960 -0.004 0.000 0.260 78 G C -0.061 174.892 174.900 0.088 0.000 1.014 78 G CA -0.105 45.048 45.100 0.088 0.000 1.797 78 G HN 0.397 nan 8.290 nan 0.000 0.637 79 V N -1.687 118.271 119.914 0.073 0.000 3.078 79 V HA 0.853 4.971 4.120 -0.004 0.000 0.311 79 V C 0.276 176.397 176.094 0.045 0.000 1.138 79 V CA -0.708 61.635 62.300 0.071 0.000 1.007 79 V CB 1.328 33.207 31.823 0.092 0.000 1.045 79 V HN 0.461 nan 8.190 nan 0.000 0.432 80 S N 1.237 116.961 115.700 0.040 0.000 2.596 80 S HA 0.168 4.636 4.470 -0.004 0.000 0.260 80 S C 1.153 175.766 174.600 0.021 0.000 1.336 80 S CA 0.594 58.809 58.200 0.026 0.000 0.993 80 S CB 0.688 63.900 63.200 0.020 0.000 0.923 80 S HN 1.032 nan 8.310 nan 0.000 0.567 81 T N 1.189 115.750 114.554 0.012 0.000 2.665 81 T HA -0.139 4.208 4.350 -0.004 0.000 0.268 81 T C 0.992 175.699 174.700 0.012 0.000 1.035 81 T CA 2.036 64.138 62.100 0.003 0.000 1.151 81 T CB -0.750 68.118 68.868 0.000 0.000 0.862 81 T HN 0.684 nan 8.240 nan 0.000 0.438 82 D N 0.447 120.860 120.400 0.022 0.000 2.348 82 D HA 0.056 4.694 4.640 -0.004 0.000 0.216 82 D C 2.004 178.329 176.300 0.042 0.000 0.970 82 D CA 0.498 54.516 54.000 0.031 0.000 0.889 82 D CB -0.433 40.384 40.800 0.029 0.000 0.912 82 D HN 0.516 nan 8.370 nan 0.000 0.524 83 G N -0.227 108.600 108.800 0.046 0.000 3.088 83 G HA2 0.032 3.990 3.960 -0.004 0.000 0.217 83 G HA3 0.032 3.990 3.960 -0.004 0.000 0.217 83 G C 1.655 176.594 174.900 0.065 0.000 1.159 83 G CA -0.108 45.035 45.100 0.071 0.000 0.760 83 G HN 0.142 nan 8.290 nan 0.000 0.550 84 V N 1.160 121.094 119.914 0.034 0.000 2.237 84 V HA -0.156 3.962 4.120 -0.004 0.000 0.245 84 V C 2.841 178.937 176.094 0.003 0.000 1.046 84 V CA 1.486 63.791 62.300 0.009 0.000 1.007 84 V CB -0.526 31.279 31.823 -0.029 0.000 0.638 84 V HN 0.340 nan 8.190 nan 0.000 0.445 85 L N -0.301 120.923 121.223 0.001 0.000 2.046 85 L HA -0.117 4.221 4.340 -0.004 0.000 0.208 85 L C 0.179 177.070 176.870 0.036 0.000 1.077 85 L CA 1.716 56.555 54.840 -0.001 0.000 0.747 85 L CB -2.004 40.070 42.059 0.026 0.000 0.896 85 L HN 0.365 nan 8.230 nan 0.000 0.432 86 P HA -0.149 nan 4.420 nan 0.000 0.215 86 P C 1.947 179.303 177.300 0.093 0.000 1.157 86 P CA 1.285 64.439 63.100 0.089 0.000 0.874 86 P CB 0.039 31.808 31.700 0.115 0.000 0.790 87 V N -1.189 118.784 119.914 0.098 0.000 2.453 87 V HA -0.195 3.922 4.120 -0.004 0.000 0.247 87 V C 2.459 178.572 176.094 0.031 0.000 1.048 87 V CA 1.447 63.807 62.300 0.100 0.000 1.049 87 V CB -1.069 30.838 31.823 0.139 0.000 0.672 87 V HN 0.074 nan 8.190 nan 0.000 0.457 88 M N -0.079 119.529 119.600 0.013 0.000 2.108 88 M HA -0.178 4.299 4.480 -0.004 0.000 0.261 88 M C 2.533 178.820 176.300 -0.022 0.000 1.066 88 M CA 2.091 57.381 55.300 -0.018 0.000 1.107 88 M CB -1.341 31.235 32.600 -0.041 0.000 1.356 88 M HN 0.477 nan 8.290 nan 0.000 0.406 89 S N 0.006 115.704 115.700 -0.004 0.000 2.370 89 S HA -0.139 4.329 4.470 -0.004 0.000 0.226 89 S C 1.963 176.553 174.600 -0.017 0.000 1.033 89 S CA 1.236 59.432 58.200 -0.006 0.000 1.011 89 S CB -0.088 63.126 63.200 0.023 0.000 0.852 89 S HN 0.450 nan 8.310 nan 0.000 0.457 90 R N 0.622 121.127 120.500 0.008 0.000 2.152 90 R HA 0.011 4.348 4.340 -0.004 0.000 0.232 90 R C 2.122 178.417 176.300 -0.009 0.000 1.117 90 R CA 1.584 57.692 56.100 0.012 0.000 0.981 90 R CB -0.419 29.909 30.300 0.046 0.000 0.870 90 R HN 0.710 nan 8.270 nan 0.000 0.451 91 I N -3.027 117.527 120.570 -0.028 0.000 3.956 91 I HA 0.065 4.233 4.170 -0.004 0.000 0.333 91 I C 1.379 177.452 176.117 -0.073 0.000 1.302 91 I CA 0.159 61.472 61.300 0.021 0.000 1.122 91 I CB 0.041 38.036 38.000 -0.009 0.000 1.013 91 I HN -0.027 nan 8.210 nan 0.000 0.405 92 L N 1.683 122.834 121.223 -0.120 0.000 2.127 92 L HA -0.079 4.259 4.340 -0.004 0.000 0.211 92 L C -0.129 176.595 176.870 -0.244 0.000 1.089 92 L CA 1.606 56.360 54.840 -0.143 0.000 0.757 92 L CB -1.764 40.228 42.059 -0.112 0.000 0.899 92 L HN 0.296 nan 8.230 nan 0.000 0.434 93 P HA -0.159 nan 4.420 nan 0.000 0.222 93 P C 0.530 177.439 177.300 -0.651 0.000 1.147 93 P CA 1.482 64.187 63.100 -0.659 0.000 0.790 93 P CB 0.031 31.105 31.700 -1.043 0.000 0.780 94 Y N -2.910 117.345 120.300 -0.076 0.000 2.467 94 Y HA 0.251 4.799 4.550 -0.004 0.000 0.259 94 Y C 1.055 176.908 175.900 -0.078 0.000 1.084 94 Y CA -0.662 57.389 58.100 -0.082 0.000 1.275 94 Y CB -0.057 38.336 38.460 -0.111 0.000 1.208 94 Y HN -0.254 nan 8.280 nan 0.000 0.511 95 L N 2.246 123.482 121.223 0.021 0.000 2.455 95 L HA 0.066 4.403 4.340 -0.004 0.000 0.272 95 L C 0.586 177.441 176.870 -0.026 0.000 1.174 95 L CA 0.414 55.250 54.840 -0.006 0.000 0.869 95 L CB 0.841 42.883 42.059 -0.027 0.000 1.130 95 L HN 0.258 nan 8.230 nan 0.000 0.474 96 K N 1.913 122.298 120.400 -0.025 0.000 3.332 96 K HA 0.203 4.520 4.320 -0.004 0.000 0.254 96 K C -0.367 176.200 176.600 -0.055 0.000 1.304 96 K CA -0.025 56.240 56.287 -0.037 0.000 1.215 96 K CB 0.335 32.819 32.500 -0.026 0.000 2.064 96 K HN 0.695 nan 8.250 nan 0.000 0.423 97 D N 1.926 122.286 120.400 -0.067 0.000 2.945 97 D HA 0.024 4.662 4.640 -0.004 0.000 0.369 97 D C -0.181 176.027 176.300 -0.155 0.000 1.294 97 D CA -0.498 53.434 54.000 -0.113 0.000 0.778 97 D CB 0.166 40.892 40.800 -0.124 0.000 1.188 97 D HN 0.022 nan 8.370 nan 0.000 0.479 98 Q N 0.028 119.771 119.800 -0.094 0.000 2.417 98 Q HA 0.139 4.477 4.340 -0.004 0.000 0.241 98 Q C -0.302 175.613 176.000 -0.141 0.000 1.008 98 Q CA -0.129 55.633 55.803 -0.067 0.000 0.901 98 Q CB 0.376 29.124 28.738 0.017 0.000 1.259 98 Q HN 0.344 nan 8.270 nan 0.000 0.489 99 Y N 0.163 120.480 120.300 0.027 0.000 2.497 99 Y HA 0.118 4.666 4.550 -0.004 0.000 0.334 99 Y C 0.441 176.364 175.900 0.039 0.000 1.199 99 Y CA -0.003 58.121 58.100 0.040 0.000 1.425 99 Y CB 0.554 39.047 38.460 0.055 0.000 1.291 99 Y HN 0.344 nan 8.280 nan 0.000 0.562 100 I N 4.032 124.707 120.570 0.176 0.000 2.389 100 I HA 0.262 4.430 4.170 -0.004 0.000 0.288 100 I C -0.856 175.317 176.117 0.093 0.000 0.999 100 I CA -0.728 60.639 61.300 0.112 0.000 1.129 100 I CB 1.251 39.304 38.000 0.089 0.000 1.288 100 I HN 0.250 nan 8.210 nan 0.000 0.444 101 V N 7.399 127.350 119.914 0.062 0.000 2.417 101 V HA 0.484 4.601 4.120 -0.004 0.000 0.291 101 V C 0.071 176.148 176.094 -0.028 0.000 1.024 101 V CA -0.522 61.771 62.300 -0.012 0.000 0.861 101 V CB 2.207 34.034 31.823 0.007 0.000 0.985 101 V HN 0.454 nan 8.190 nan 0.000 0.436 102 L N 6.127 127.307 121.223 -0.073 0.000 2.341 102 L HA 0.599 4.936 4.340 -0.004 0.000 0.278 102 L C 0.581 177.408 176.870 -0.072 0.000 1.005 102 L CA -0.394 54.408 54.840 -0.064 0.000 0.818 102 L CB 1.812 43.820 42.059 -0.084 0.000 1.259 102 L HN 0.766 nan 8.230 nan 0.000 0.418 103 I N -2.519 118.028 120.570 -0.039 0.000 4.439 103 I HA 0.251 4.419 4.170 -0.004 0.000 0.331 103 I C 0.319 176.429 176.117 -0.011 0.000 1.345 103 I CA -0.104 61.182 61.300 -0.022 0.000 1.193 103 I CB 1.031 39.035 38.000 0.006 0.000 1.221 103 I HN 0.355 nan 8.210 nan 0.000 0.429 104 S N 2.581 118.270 115.700 -0.018 0.000 2.562 104 S HA 0.289 4.756 4.470 -0.004 0.000 0.281 104 S C -0.053 174.535 174.600 -0.020 0.000 1.333 104 S CA -0.176 58.016 58.200 -0.013 0.000 1.052 104 S CB 0.665 63.854 63.200 -0.017 0.000 0.884 104 S HN 0.273 nan 8.310 nan 0.000 0.506 105 K N 2.261 122.656 120.400 -0.009 0.000 2.414 105 K HA 0.589 4.907 4.320 -0.004 0.000 0.251 105 K C 0.243 176.837 176.600 -0.010 0.000 1.037 105 K CA -0.419 55.863 56.287 -0.008 0.000 0.980 105 K CB 1.214 33.716 32.500 0.002 0.000 1.280 105 K HN 0.834 nan 8.250 nan 0.000 0.451 106 G N 1.761 110.549 108.800 -0.019 0.000 2.321 106 G HA2 0.285 4.243 3.960 -0.004 0.000 0.296 106 G HA3 0.285 4.243 3.960 -0.004 0.000 0.296 106 G C -1.921 172.961 174.900 -0.029 0.000 1.287 106 G CA -0.920 44.169 45.100 -0.018 0.000 0.846 106 G HN 0.275 nan 8.290 nan 0.000 0.508 107 L N -0.190 121.018 121.223 -0.025 0.000 2.341 107 L HA 0.726 5.064 4.340 -0.004 0.000 0.267 107 L C -0.464 176.396 176.870 -0.017 0.000 1.009 107 L CA -1.009 53.814 54.840 -0.029 0.000 0.819 107 L CB 2.305 44.348 42.059 -0.027 0.000 1.323 107 L HN 0.398 nan 8.230 nan 0.000 0.425 108 I N 0.912 121.474 120.570 -0.013 0.000 2.436 108 I HA 0.236 4.403 4.170 -0.004 0.000 0.289 108 I C -0.907 175.240 176.117 0.052 0.000 1.010 108 I CA -0.663 60.646 61.300 0.016 0.000 1.098 108 I CB 2.098 40.097 38.000 -0.000 0.000 1.266 108 I HN 0.468 nan 8.210 nan 0.000 0.434 109 D N 6.623 127.061 120.400 0.064 0.000 2.317 109 D HA 0.316 4.954 4.640 -0.004 0.000 0.252 109 D C -1.038 175.359 176.300 0.160 0.000 1.174 109 D CA 0.587 54.630 54.000 0.072 0.000 0.866 109 D CB 1.459 42.277 40.800 0.030 0.000 1.127 109 D HN 0.215 nan 8.370 nan 0.000 0.467 110 F N 1.866 121.808 119.950 -0.014 0.000 2.604 110 F HA 0.124 4.649 4.527 -0.004 0.000 0.316 110 F C -0.245 175.555 175.800 -0.001 0.000 1.136 110 F CA -0.867 57.130 58.000 -0.005 0.000 0.989 110 F CB 1.416 40.414 39.000 -0.004 0.000 1.258 110 F HN 0.154 nan 8.300 nan 0.000 0.451 111 D N 4.013 123.989 120.400 -0.707 0.000 2.689 111 D HA -0.308 4.329 4.640 -0.004 0.000 0.237 111 D C 0.124 176.338 176.300 -0.143 0.000 1.148 111 D CA 1.808 55.555 54.000 -0.422 0.000 0.656 111 D CB -1.219 39.435 40.800 -0.242 0.000 1.050 111 D HN 0.886 nan 8.370 nan 0.000 0.426 112 N N -1.120 117.504 118.700 -0.127 0.000 2.714 112 N HA -0.224 4.513 4.740 -0.004 0.000 0.250 112 N C -1.236 174.257 175.510 -0.029 0.000 1.117 112 N CA 1.495 54.505 53.050 -0.065 0.000 0.719 112 N CB -0.561 37.888 38.487 -0.063 0.000 1.081 112 N HN 0.305 nan 8.380 nan 0.000 0.557 113 S N -0.962 114.738 115.700 -0.000 0.000 2.548 113 S HA 0.596 5.063 4.470 -0.004 0.000 0.286 113 S C -0.342 174.275 174.600 0.029 0.000 1.098 113 S CA -0.751 57.460 58.200 0.018 0.000 0.930 113 S CB 2.434 65.662 63.200 0.047 0.000 1.070 113 S HN 0.010 nan 8.310 nan 0.000 0.480 114 V N 4.142 124.059 119.914 0.006 0.000 2.385 114 V HA 0.422 4.540 4.120 -0.004 0.000 0.269 114 V C -0.391 175.705 176.094 0.002 0.000 1.043 114 V CA -0.196 62.104 62.300 0.000 0.000 0.906 114 V CB 0.195 32.004 31.823 -0.025 0.000 0.995 114 V HN 0.635 nan 8.190 nan 0.000 0.467 115 L N 4.176 125.403 121.223 0.006 0.000 2.333 115 L HA 0.619 4.956 4.340 -0.004 0.000 0.269 115 L C 0.778 177.616 176.870 -0.055 0.000 1.010 115 L CA -0.697 54.132 54.840 -0.018 0.000 0.818 115 L CB 2.389 44.441 42.059 -0.011 0.000 1.306 115 L HN 0.692 nan 8.230 nan 0.000 0.430 116 T N -1.895 112.608 114.554 -0.086 0.000 2.802 116 T HA 0.152 4.500 4.350 -0.004 0.000 0.305 116 T C 1.283 175.872 174.700 -0.186 0.000 1.053 116 T CA -0.742 61.285 62.100 -0.121 0.000 1.058 116 T CB 1.143 69.931 68.868 -0.133 0.000 0.988 116 T HN 0.261 nan 8.240 nan 0.000 0.539 117 V N 2.528 122.332 119.914 -0.183 0.000 2.255 117 V HA -0.096 4.022 4.120 -0.004 0.000 0.247 117 V C -0.393 175.474 176.094 -0.377 0.000 1.051 117 V CA 1.913 64.084 62.300 -0.215 0.000 1.018 117 V CB -1.767 29.966 31.823 -0.151 0.000 0.641 117 V HN 0.777 nan 8.190 nan 0.000 0.445 118 P HA -0.149 nan 4.420 nan 0.000 0.215 118 P C 1.603 177.991 177.300 -1.521 0.000 1.153 118 P CA 1.415 63.901 63.100 -1.024 0.000 0.853 118 P CB -0.029 31.066 31.700 -1.008 0.000 0.788 119 E N -0.497 119.117 120.200 -0.976 0.000 2.110 119 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 119 E C 2.080 178.497 176.600 -0.306 0.000 0.988 119 E CA 1.237 57.339 56.400 -0.497 0.000 0.804 119 E CB -0.530 29.064 29.700 -0.176 0.000 0.745 119 E HN 0.163 nan 8.360 nan 0.000 0.458 120 A N 0.809 123.429 122.820 -0.333 0.000 1.898 120 A HA -0.128 4.189 4.320 -0.004 0.000 0.216 120 A C 2.496 179.863 177.584 -0.360 0.000 1.181 120 A CA 1.018 52.862 52.037 -0.322 0.000 0.620 120 A CB -0.647 18.205 19.000 -0.248 0.000 0.819 120 A HN 0.115 nan 8.150 nan 0.000 0.442 121 V N -1.317 118.380 119.914 -0.361 0.000 2.332 121 V HA -0.284 3.833 4.120 -0.004 0.000 0.248 121 V C 2.391 178.447 176.094 -0.063 0.000 1.055 121 V CA 1.848 63.999 62.300 -0.248 0.000 1.038 121 V CB -0.983 30.676 31.823 -0.272 0.000 0.651 121 V HN 0.799 nan 8.190 nan 0.000 0.450 122 W N 0.019 121.278 121.300 -0.068 0.000 2.465 122 W HA -0.018 4.639 4.660 -0.004 0.000 0.268 122 W C 2.515 179.086 176.519 0.086 0.000 1.242 122 W CA 0.443 57.793 57.345 0.008 0.000 1.248 122 W CB -0.976 28.495 29.460 0.018 0.000 1.118 122 W HN 0.214 nan 8.180 nan 0.000 0.587 123 R N 0.278 120.855 120.500 0.128 0.000 2.115 123 R HA -0.044 4.294 4.340 -0.004 0.000 0.230 123 R C 2.056 178.351 176.300 -0.008 0.000 1.111 123 R CA 0.864 56.999 56.100 0.058 0.000 0.976 123 R CB -1.013 29.135 30.300 -0.253 0.000 0.870 123 R HN 0.314 nan 8.270 nan 0.000 0.445 124 L N -0.409 120.741 121.223 -0.122 0.000 2.202 124 L HA 0.082 4.419 4.340 -0.004 0.000 0.205 124 L C 0.958 177.750 176.870 -0.129 0.000 1.083 124 L CA 0.759 55.529 54.840 -0.117 0.000 0.790 124 L CB 0.047 42.026 42.059 -0.133 0.000 0.942 124 L HN -0.025 nan 8.230 nan 0.000 0.452 125 K N -0.817 119.532 120.400 -0.085 0.000 2.740 125 K HA 0.190 4.508 4.320 -0.004 0.000 0.246 125 K C 0.358 176.950 176.600 -0.015 0.000 1.021 125 K CA -0.295 55.912 56.287 -0.134 0.000 1.021 125 K CB 0.755 33.212 32.500 -0.072 0.000 1.233 125 K HN 0.107 nan 8.250 nan 0.000 0.497 126 H N 0.366 119.452 119.070 0.027 0.000 2.387 126 H HA -0.172 4.382 4.556 -0.004 0.000 0.299 126 H C 1.090 176.358 175.328 -0.100 0.000 1.099 126 H CA 1.625 57.665 56.048 -0.013 0.000 1.315 126 H CB 0.307 30.049 29.762 -0.033 0.000 1.380 126 H HN 0.629 nan 8.280 nan 0.000 0.513 127 D N 1.135 121.544 120.400 0.014 0.000 2.363 127 D HA -0.078 4.560 4.640 -0.004 0.000 0.226 127 D C 1.453 177.703 176.300 -0.082 0.000 1.020 127 D CA 0.222 54.191 54.000 -0.052 0.000 0.892 127 D CB -0.424 40.346 40.800 -0.049 0.000 0.900 127 D HN 0.424 nan 8.370 nan 0.000 0.531 128 L N -0.555 120.644 121.223 -0.039 0.000 2.478 128 L HA 0.099 4.436 4.340 -0.004 0.000 0.223 128 L C 2.671 179.505 176.870 -0.061 0.000 1.140 128 L CA 0.001 54.839 54.840 -0.003 0.000 0.842 128 L CB -0.374 41.762 42.059 0.128 0.000 0.953 128 L HN 0.016 nan 8.230 nan 0.000 0.452 129 R N 1.344 121.622 120.500 -0.370 0.000 2.112 129 R HA -0.260 4.078 4.340 -0.004 0.000 0.242 129 R C 2.244 178.333 176.300 -0.351 0.000 1.137 129 R CA 2.430 58.036 56.100 -0.823 0.000 0.944 129 R CB -0.219 29.422 30.300 -1.098 0.000 0.857 129 R HN 0.581 nan 8.270 nan 0.000 0.435 130 E N -0.125 119.932 120.200 -0.239 0.000 2.268 130 E HA -0.198 4.149 4.350 -0.004 0.000 0.195 130 E C 1.119 177.699 176.600 -0.033 0.000 0.995 130 E CA 1.030 57.353 56.400 -0.128 0.000 0.836 130 E CB -0.021 29.612 29.700 -0.112 0.000 0.763 130 E HN 0.335 nan 8.360 nan 0.000 0.491 131 R N 0.748 121.221 120.500 -0.044 0.000 2.546 131 R HA 0.188 4.526 4.340 -0.004 0.000 0.320 131 R C -0.329 176.064 176.300 0.154 0.000 1.021 131 R CA -0.068 56.032 56.100 -0.000 0.000 1.088 131 R CB 0.973 31.045 30.300 -0.380 0.000 1.278 131 R HN -0.018 nan 8.270 nan 0.000 0.557 132 T N 1.306 115.971 114.554 0.185 0.000 2.780 132 T HA 0.305 4.652 4.350 -0.004 0.000 0.294 132 T C -0.271 174.544 174.700 0.192 0.000 0.949 132 T CA -0.025 62.228 62.100 0.256 0.000 1.074 132 T CB 1.833 71.013 68.868 0.521 0.000 0.910 132 T HN -0.187 nan 8.240 nan 0.000 0.501 133 V N 2.653 122.622 119.914 0.092 0.000 2.525 133 V HA 0.714 4.831 4.120 -0.004 0.000 0.299 133 V C 0.057 176.073 176.094 -0.130 0.000 1.034 133 V CA -1.157 61.127 62.300 -0.027 0.000 0.863 133 V CB 1.564 33.312 31.823 -0.125 0.000 0.999 133 V HN 1.050 nan 8.190 nan 0.000 0.423 134 A N 5.912 128.667 122.820 -0.109 0.000 2.303 134 A HA 0.908 5.225 4.320 -0.004 0.000 0.317 134 A C -0.558 176.924 177.584 -0.170 0.000 1.149 134 A CA -0.531 51.429 52.037 -0.129 0.000 0.822 134 A CB 0.651 19.609 19.000 -0.069 0.000 1.131 134 A HN 0.783 nan 8.150 nan 0.000 0.493 135 I N 2.110 122.586 120.570 -0.157 0.000 2.378 135 I HA 0.480 4.648 4.170 -0.004 0.000 0.291 135 I C 0.414 176.535 176.117 0.008 0.000 0.992 135 I CA -0.233 61.025 61.300 -0.071 0.000 1.154 135 I CB 2.043 39.983 38.000 -0.101 0.000 1.315 135 I HN 0.862 nan 8.210 nan 0.000 0.448 136 T N 1.580 116.163 114.554 0.048 0.000 2.804 136 T HA 0.933 5.280 4.350 -0.004 0.000 0.290 136 T C -0.028 174.694 174.700 0.036 0.000 1.099 136 T CA -0.372 61.749 62.100 0.036 0.000 1.011 136 T CB 1.935 70.817 68.868 0.024 0.000 1.291 136 T HN 1.181 nan 8.240 nan 0.000 0.523 137 G N 0.673 109.489 108.800 0.027 0.000 2.566 137 G HA2 0.136 4.093 3.960 -0.004 0.000 0.599 137 G HA3 0.136 4.093 3.960 -0.004 0.000 0.599 137 G C -3.218 171.693 174.900 0.018 0.000 1.292 137 G CA -0.591 44.518 45.100 0.014 0.000 0.922 137 G HN 0.837 nan 8.290 nan 0.000 0.514 138 P HA 0.506 nan 4.420 nan 0.000 0.280 138 P C -0.108 177.215 177.300 0.037 0.000 1.300 138 P CA 0.761 63.870 63.100 0.014 0.000 0.785 138 P CB 1.045 32.742 31.700 -0.005 0.000 0.874 139 A N 4.974 127.834 122.820 0.068 0.000 3.106 139 A HA 0.292 4.610 4.320 -0.004 0.000 0.227 139 A C 0.283 177.931 177.584 0.107 0.000 0.920 139 A CA -0.445 51.667 52.037 0.125 0.000 1.088 139 A CB -0.441 18.659 19.000 0.167 0.000 1.233 139 A HN 0.410 nan 8.150 nan 0.000 0.503 140 I N 1.037 121.652 120.570 0.076 0.000 2.821 140 I HA -0.104 4.063 4.170 -0.004 0.000 0.294 140 I C 1.838 177.990 176.117 0.059 0.000 1.210 140 I CA 0.325 61.658 61.300 0.055 0.000 1.430 140 I CB 0.972 38.996 38.000 0.041 0.000 1.356 140 I HN 0.542 nan 8.210 nan 0.000 0.563 141 A N 7.542 130.384 122.820 0.037 0.000 1.883 141 A HA -0.193 4.125 4.320 -0.004 0.000 0.217 141 A C 2.325 179.908 177.584 -0.001 0.000 1.186 141 A CA 1.464 53.511 52.037 0.017 0.000 0.624 141 A CB -0.375 18.612 19.000 -0.021 0.000 0.822 141 A HN 0.796 nan 8.150 nan 0.000 0.444 142 R N -0.480 120.015 120.500 -0.009 0.000 2.127 142 R HA -0.140 4.198 4.340 -0.004 0.000 0.238 142 R C 2.143 178.440 176.300 -0.004 0.000 1.134 142 R CA 1.604 57.694 56.100 -0.016 0.000 0.975 142 R CB -0.256 30.039 30.300 -0.009 0.000 0.865 142 R HN 0.704 nan 8.270 nan 0.000 0.447 143 E N -0.152 120.060 120.200 0.019 0.000 2.046 143 E HA -0.123 4.225 4.350 -0.004 0.000 0.190 143 E C 2.067 178.697 176.600 0.049 0.000 0.982 143 E CA 1.135 57.553 56.400 0.029 0.000 0.800 143 E CB 0.067 29.794 29.700 0.045 0.000 0.756 143 E HN 0.085 nan 8.360 nan 0.000 0.449 144 V N 1.668 121.640 119.914 0.096 0.000 2.332 144 V HA -0.293 3.824 4.120 -0.004 0.000 0.248 144 V C 2.369 178.493 176.094 0.050 0.000 1.055 144 V CA 1.972 64.363 62.300 0.151 0.000 1.038 144 V CB -0.718 31.220 31.823 0.191 0.000 0.651 144 V HN 0.310 nan 8.190 nan 0.000 0.450 145 A N -0.598 122.221 122.820 -0.001 0.000 2.015 145 A HA -0.181 4.137 4.320 -0.004 0.000 0.219 145 A C 2.126 179.665 177.584 -0.076 0.000 1.163 145 A CA 1.525 53.538 52.037 -0.039 0.000 0.646 145 A CB -0.343 18.625 19.000 -0.053 0.000 0.806 145 A HN 0.576 nan 8.150 nan 0.000 0.448 146 K N -1.056 119.297 120.400 -0.080 0.000 2.417 146 K HA 0.157 4.474 4.320 -0.004 0.000 0.196 146 K C -0.165 176.313 176.600 -0.204 0.000 1.023 146 K CA -0.052 56.171 56.287 -0.108 0.000 1.122 146 K CB 0.152 32.613 32.500 -0.064 0.000 0.850 146 K HN 0.411 nan 8.250 nan 0.000 0.521 147 R N 0.192 120.493 120.500 -0.332 0.000 3.651 147 R HA -0.141 4.197 4.340 -0.004 0.000 0.292 147 R C -0.391 175.688 176.300 -0.368 0.000 1.161 147 R CA 0.452 56.088 56.100 -0.774 0.000 0.787 147 R CB -1.727 27.972 30.300 -1.001 0.000 1.249 147 R HN 0.175 nan 8.270 nan 0.000 0.476 148 M N 1.563 121.098 119.600 -0.107 0.000 2.243 148 M HA 0.205 4.683 4.480 -0.004 0.000 0.341 148 M C -1.578 174.802 176.300 0.134 0.000 1.130 148 M CA -2.055 53.253 55.300 0.013 0.000 1.162 148 M CB -0.281 32.333 32.600 0.023 0.000 1.497 148 M HN -0.115 nan 8.290 nan 0.000 0.456 149 P HA 0.292 nan 4.420 nan 0.000 0.279 149 P C -0.513 176.854 177.300 0.113 0.000 1.239 149 P CA -0.057 63.144 63.100 0.169 0.000 0.789 149 P CB 1.256 33.021 31.700 0.109 0.000 0.933 150 T N 0.541 115.151 114.554 0.094 0.000 2.739 150 T HA 0.504 4.852 4.350 -0.004 0.000 0.303 150 T C -1.398 173.235 174.700 -0.112 0.000 1.389 150 T CA -0.279 61.823 62.100 0.003 0.000 1.001 150 T CB 1.067 69.953 68.868 0.030 0.000 1.436 150 T HN 0.309 nan 8.240 nan 0.000 0.500 151 T N 1.681 116.145 114.554 -0.151 0.000 2.848 151 T HA 0.673 5.020 4.350 -0.004 0.000 0.285 151 T C -0.128 174.418 174.700 -0.257 0.000 0.995 151 T CA -0.583 61.371 62.100 -0.244 0.000 0.970 151 T CB 1.203 69.978 68.868 -0.156 0.000 0.976 151 T HN 0.790 nan 8.240 nan 0.000 0.441 152 V N 0.544 120.218 119.914 -0.400 0.000 3.177 152 V HA 0.932 5.050 4.120 -0.004 0.000 0.319 152 V C -0.643 175.338 176.094 -0.189 0.000 1.125 152 V CA -0.911 61.235 62.300 -0.257 0.000 1.029 152 V CB 1.711 33.377 31.823 -0.261 0.000 1.119 152 V HN 0.595 nan 8.190 nan 0.000 0.452 153 V N 1.295 121.193 119.914 -0.027 0.000 2.448 153 V HA 0.491 4.608 4.120 -0.004 0.000 0.295 153 V C -0.682 175.563 176.094 0.250 0.000 1.025 153 V CA -0.191 62.131 62.300 0.037 0.000 0.859 153 V CB 1.287 33.130 31.823 0.033 0.000 0.988 153 V HN 0.779 nan 8.190 nan 0.000 0.431 154 F N 3.517 123.417 119.950 -0.082 0.000 2.388 154 F HA 0.518 5.043 4.527 -0.004 0.000 0.358 154 F C 0.669 176.451 175.800 -0.029 0.000 1.122 154 F CA -0.573 57.384 58.000 -0.072 0.000 1.056 154 F CB 1.911 40.863 39.000 -0.081 0.000 1.155 154 F HN 0.561 nan 8.300 nan 0.000 0.461 155 S N 2.429 118.200 115.700 0.118 0.000 2.503 155 S HA 0.779 5.246 4.470 -0.004 0.000 0.301 155 S C -0.643 174.007 174.600 0.083 0.000 1.087 155 S CA -0.730 57.522 58.200 0.086 0.000 1.042 155 S CB 2.117 65.354 63.200 0.062 0.000 1.043 155 S HN 0.529 nan 8.310 nan 0.000 0.489 156 S N 1.325 117.088 115.700 0.105 0.000 2.543 156 S HA 0.555 5.023 4.470 -0.004 0.000 0.274 156 S C -2.619 172.052 174.600 0.118 0.000 1.149 156 S CA -1.107 57.171 58.200 0.130 0.000 0.866 156 S CB 1.272 64.544 63.200 0.120 0.000 1.111 156 S HN 0.408 nan 8.310 nan 0.000 0.457 157 P HA -0.006 nan 4.420 nan 0.000 0.218 157 P C 0.036 177.351 177.300 0.025 0.000 1.146 157 P CA 0.844 63.971 63.100 0.045 0.000 0.813 157 P CB 0.155 31.816 31.700 -0.065 0.000 0.778 158 S N -0.789 114.938 115.700 0.045 0.000 2.530 158 S HA 0.176 4.644 4.470 -0.004 0.000 0.322 158 S C 1.004 175.645 174.600 0.069 0.000 1.085 158 S CA -0.696 57.532 58.200 0.046 0.000 1.096 158 S CB 0.778 64.007 63.200 0.048 0.000 0.988 158 S HN -0.024 nan 8.310 nan 0.000 0.466 159 E N 3.276 123.509 120.200 0.056 0.000 2.110 159 E HA -0.135 4.213 4.350 -0.004 0.000 0.193 159 E C 1.820 178.460 176.600 0.068 0.000 0.988 159 E CA 1.637 58.073 56.400 0.059 0.000 0.804 159 E CB -0.070 29.655 29.700 0.042 0.000 0.745 159 E HN 0.836 nan 8.360 nan 0.000 0.458 160 S N -0.270 115.470 115.700 0.066 0.000 2.368 160 S HA -0.122 4.346 4.470 -0.004 0.000 0.225 160 S C 2.190 176.853 174.600 0.105 0.000 1.030 160 S CA 1.345 59.590 58.200 0.075 0.000 0.999 160 S CB -0.251 62.991 63.200 0.069 0.000 0.844 160 S HN 0.110 nan 8.310 nan 0.000 0.459 161 S N 2.453 118.240 115.700 0.144 0.000 2.368 161 S HA 0.075 4.543 4.470 -0.004 0.000 0.225 161 S C 2.349 177.033 174.600 0.140 0.000 1.030 161 S CA 1.105 59.434 58.200 0.216 0.000 0.999 161 S CB -0.877 62.493 63.200 0.283 0.000 0.844 161 S HN 0.797 nan 8.310 nan 0.000 0.459 162 A N 2.407 125.310 122.820 0.137 0.000 1.933 162 A HA -0.117 4.201 4.320 -0.004 0.000 0.218 162 A C 1.938 179.635 177.584 0.189 0.000 1.175 162 A CA 1.344 53.486 52.037 0.175 0.000 0.628 162 A CB -0.563 18.536 19.000 0.165 0.000 0.814 162 A HN 0.429 nan 8.150 nan 0.000 0.444 163 N N -0.106 118.662 118.700 0.113 0.000 2.244 163 N HA -0.092 4.646 4.740 -0.004 0.000 0.183 163 N C 1.504 177.055 175.510 0.069 0.000 1.016 163 N CA 0.973 54.072 53.050 0.081 0.000 0.866 163 N CB -0.166 38.351 38.487 0.050 0.000 0.980 163 N HN 0.346 nan 8.380 nan 0.000 0.430 164 K N 0.532 120.953 120.400 0.035 0.000 2.097 164 K HA 0.036 4.354 4.320 -0.004 0.000 0.205 164 K C 1.846 178.431 176.600 -0.025 0.000 1.050 164 K CA 0.663 56.924 56.287 -0.044 0.000 0.938 164 K CB -0.133 32.265 32.500 -0.169 0.000 0.718 164 K HN 0.198 nan 8.250 nan 0.000 0.442 165 M N 0.876 120.507 119.600 0.051 0.000 2.200 165 M HA -0.070 4.407 4.480 -0.004 0.000 0.265 165 M C 2.115 178.757 176.300 0.570 0.000 1.066 165 M CA 1.200 56.667 55.300 0.278 0.000 1.127 165 M CB -0.748 31.967 32.600 0.192 0.000 1.379 165 M HN 0.084 nan 8.290 nan 0.000 0.420 166 K N 0.995 121.644 120.400 0.416 0.000 2.074 166 K HA -0.230 4.088 4.320 -0.004 0.000 0.209 166 K C 1.910 178.600 176.600 0.150 0.000 1.048 166 K CA 1.890 58.266 56.287 0.148 0.000 0.926 166 K CB -0.168 32.311 32.500 -0.035 0.000 0.713 166 K HN 0.447 nan 8.250 nan 0.000 0.444 167 E N 1.377 121.647 120.200 0.118 0.000 2.153 167 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 167 E C 1.959 178.601 176.600 0.071 0.000 0.988 167 E CA 1.569 58.007 56.400 0.063 0.000 0.811 167 E CB -0.369 29.348 29.700 0.029 0.000 0.746 167 E HN 0.682 nan 8.360 nan 0.000 0.466 168 I N -3.258 117.378 120.570 0.109 0.000 3.226 168 I HA 0.086 4.253 4.170 -0.004 0.000 0.277 168 I C 1.411 177.515 176.117 -0.023 0.000 1.243 168 I CA 0.353 61.658 61.300 0.009 0.000 1.459 168 I CB -0.158 37.792 38.000 -0.083 0.000 1.093 168 I HN -0.110 nan 8.210 nan 0.000 0.453 169 F N 1.432 121.451 119.950 0.115 0.000 2.559 169 F HA 0.277 4.801 4.527 -0.004 0.000 0.286 169 F C 1.433 177.303 175.800 0.116 0.000 1.108 169 F CA -0.121 57.966 58.000 0.146 0.000 1.436 169 F CB 0.172 39.435 39.000 0.437 0.000 1.130 169 F HN -0.003 nan 8.300 nan 0.000 0.584 170 E N 1.480 121.839 120.200 0.265 0.000 2.414 170 E HA 0.161 4.509 4.350 -0.004 0.000 0.263 170 E C -0.147 176.457 176.600 0.007 0.000 1.000 170 E CA 0.202 56.673 56.400 0.119 0.000 0.914 170 E CB 0.609 30.299 29.700 -0.017 0.000 0.948 170 E HN 0.213 nan 8.360 nan 0.000 0.444 171 T N 0.623 115.122 114.554 -0.092 0.000 2.804 171 T HA 0.251 4.598 4.350 -0.004 0.000 0.290 171 T C 0.627 175.203 174.700 -0.207 0.000 1.099 171 T CA -0.769 61.193 62.100 -0.229 0.000 1.011 171 T CB 0.999 69.515 68.868 -0.587 0.000 1.291 171 T HN 0.383 nan 8.240 nan 0.000 0.523 172 E N -0.068 120.054 120.200 -0.129 0.000 2.209 172 E HA -0.050 4.298 4.350 -0.004 0.000 0.196 172 E C 1.153 177.775 176.600 0.037 0.000 0.993 172 E CA 1.728 58.120 56.400 -0.014 0.000 0.819 172 E CB -0.519 29.220 29.700 0.066 0.000 0.745 172 E HN 0.789 nan 8.360 nan 0.000 0.477 173 Y N -3.446 116.907 120.300 0.088 0.000 2.444 173 Y HA 0.336 4.884 4.550 -0.004 0.000 0.249 173 Y C 0.275 176.272 175.900 0.162 0.000 1.134 173 Y CA -0.784 57.375 58.100 0.099 0.000 1.261 173 Y CB 0.114 38.632 38.460 0.096 0.000 1.143 173 Y HN -0.101 nan 8.280 nan 0.000 0.523 174 F N 2.722 122.443 119.950 -0.383 0.000 2.453 174 F HA 0.736 5.261 4.527 -0.003 0.000 0.358 174 F C 0.601 176.290 175.800 -0.186 0.000 1.129 174 F CA -1.575 56.293 58.000 -0.220 0.000 1.200 174 F CB 0.201 39.022 39.000 -0.298 0.000 1.431 174 F HN 0.118 nan 8.300 nan 0.000 0.503 175 G N 2.672 111.279 108.800 -0.322 0.000 2.527 175 G HA2 0.478 4.436 3.960 -0.004 0.000 0.248 175 G HA3 0.478 4.436 3.960 -0.004 0.000 0.248 175 G C -1.302 173.301 174.900 -0.494 0.000 1.231 175 G CA -0.363 44.551 45.100 -0.311 0.000 0.838 175 G HN 0.381 nan 8.290 nan 0.000 0.570 176 V N 2.323 121.985 119.914 -0.421 0.000 2.569 176 V HA 0.308 4.426 4.120 -0.004 0.000 0.301 176 V C -0.780 175.109 176.094 -0.342 0.000 1.044 176 V CA -0.992 60.979 62.300 -0.549 0.000 0.874 176 V CB 1.705 33.024 31.823 -0.840 0.000 1.002 176 V HN 0.704 nan 8.190 nan 0.000 0.424 177 E N 3.121 123.166 120.200 -0.259 0.000 2.216 177 E HA 0.533 4.881 4.350 -0.004 0.000 0.279 177 E C -0.709 175.839 176.600 -0.086 0.000 0.997 177 E CA -0.394 55.924 56.400 -0.137 0.000 0.817 177 E CB 2.543 32.191 29.700 -0.086 0.000 1.096 177 E HN 0.394 nan 8.360 nan 0.000 0.393 178 V N 2.303 122.194 119.914 -0.040 0.000 2.532 178 V HA 0.503 4.621 4.120 -0.004 0.000 0.295 178 V C 0.375 176.489 176.094 0.032 0.000 1.041 178 V CA -0.337 61.978 62.300 0.024 0.000 0.926 178 V CB 1.888 33.729 31.823 0.031 0.000 0.992 178 V HN 0.698 nan 8.190 nan 0.000 0.457 179 T N 1.200 115.788 114.554 0.056 0.000 2.894 179 T HA 0.348 4.696 4.350 -0.004 0.000 0.309 179 T C 0.655 175.390 174.700 0.057 0.000 1.208 179 T CA 0.264 62.392 62.100 0.046 0.000 1.016 179 T CB 1.856 70.746 68.868 0.037 0.000 1.192 179 T HN 0.877 nan 8.240 nan 0.000 0.491 180 T N -0.372 114.211 114.554 0.048 0.000 3.107 180 T HA 0.169 4.517 4.350 -0.004 0.000 0.249 180 T C 0.570 175.302 174.700 0.054 0.000 1.096 180 T CA 0.080 62.213 62.100 0.054 0.000 1.012 180 T CB -0.191 68.703 68.868 0.043 0.000 0.977 180 T HN 0.481 nan 8.240 nan 0.000 0.527 181 D N 1.293 121.720 120.400 0.044 0.000 2.688 181 D HA 0.175 4.813 4.640 -0.004 0.000 0.228 181 D C 0.898 177.223 176.300 0.041 0.000 1.116 181 D CA -0.486 53.535 54.000 0.036 0.000 1.023 181 D CB -0.720 40.092 40.800 0.019 0.000 1.100 181 D HN 0.416 nan 8.370 nan 0.000 0.487 182 I N 1.842 122.450 120.570 0.064 0.000 2.676 182 I HA -0.171 3.997 4.170 -0.004 0.000 0.259 182 I C 1.547 177.685 176.117 0.036 0.000 1.194 182 I CA 0.347 61.686 61.300 0.064 0.000 1.473 182 I CB 0.233 38.307 38.000 0.123 0.000 1.096 182 I HN 0.297 nan 8.210 nan 0.000 0.443 183 I N 0.759 121.353 120.570 0.040 0.000 2.163 183 I HA -0.175 3.992 4.170 -0.004 0.000 0.240 183 I C 2.656 178.772 176.117 -0.002 0.000 1.081 183 I CA 1.719 63.029 61.300 0.017 0.000 1.353 183 I CB -1.910 36.105 38.000 0.024 0.000 1.054 183 I HN 0.280 nan 8.210 nan 0.000 0.407 184 G N 1.167 109.965 108.800 -0.004 0.000 2.459 184 G HA2 -0.320 3.637 3.960 -0.004 0.000 0.217 184 G HA3 -0.320 3.637 3.960 -0.004 0.000 0.217 184 G C 1.716 176.606 174.900 -0.017 0.000 1.183 184 G CA 1.983 47.071 45.100 -0.021 0.000 0.776 184 G HN 0.487 nan 8.290 nan 0.000 0.552 185 T N -0.658 113.893 114.554 -0.004 0.000 2.746 185 T HA -0.058 4.290 4.350 -0.004 0.000 0.267 185 T C 2.011 176.708 174.700 -0.007 0.000 1.039 185 T CA 1.646 63.746 62.100 0.000 0.000 1.142 185 T CB -0.177 68.698 68.868 0.012 0.000 0.866 185 T HN 0.247 nan 8.240 nan 0.000 0.444 186 E N 1.061 121.251 120.200 -0.017 0.000 2.107 186 E HA 0.025 4.372 4.350 -0.004 0.000 0.191 186 E C 2.379 178.965 176.600 -0.023 0.000 0.982 186 E CA 0.576 56.957 56.400 -0.031 0.000 0.809 186 E CB -0.261 29.403 29.700 -0.061 0.000 0.756 186 E HN 0.451 nan 8.360 nan 0.000 0.459 187 I N 1.622 122.182 120.570 -0.018 0.000 2.252 187 I HA -0.200 3.967 4.170 -0.004 0.000 0.245 187 I C 2.684 178.807 176.117 0.009 0.000 1.102 187 I CA 1.741 63.036 61.300 -0.009 0.000 1.385 187 I CB -1.564 36.430 38.000 -0.011 0.000 1.064 187 I HN 0.184 nan 8.210 nan 0.000 0.414 188 T N -0.837 113.721 114.554 0.006 0.000 2.746 188 T HA -0.146 4.201 4.350 -0.004 0.000 0.267 188 T C 2.096 176.819 174.700 0.038 0.000 1.039 188 T CA 1.792 63.906 62.100 0.024 0.000 1.142 188 T CB -0.758 68.113 68.868 0.005 0.000 0.866 188 T HN 0.406 nan 8.240 nan 0.000 0.444 189 S N 2.348 118.060 115.700 0.021 0.000 2.383 189 S HA 0.164 4.631 4.470 -0.004 0.000 0.227 189 S C 2.493 177.103 174.600 0.016 0.000 1.026 189 S CA 0.811 59.024 58.200 0.021 0.000 0.981 189 S CB -0.976 62.231 63.200 0.010 0.000 0.818 189 S HN 0.770 nan 8.310 nan 0.000 0.472 190 A N 1.753 124.576 122.820 0.005 0.000 1.898 190 A HA 0.222 4.539 4.320 -0.004 0.000 0.216 190 A C 2.271 179.852 177.584 -0.004 0.000 1.181 190 A CA 1.251 53.285 52.037 -0.005 0.000 0.620 190 A CB -0.778 18.212 19.000 -0.017 0.000 0.819 190 A HN 0.531 nan 8.150 nan 0.000 0.442 191 L N -0.685 120.549 121.223 0.019 0.000 2.395 191 L HA -0.078 4.260 4.340 -0.004 0.000 0.218 191 L C 2.432 179.346 176.870 0.074 0.000 1.130 191 L CA 1.042 55.894 54.840 0.019 0.000 0.826 191 L CB -0.232 41.905 42.059 0.129 0.000 0.941 191 L HN 0.456 nan 8.230 nan 0.000 0.451 192 K N 0.574 121.026 120.400 0.088 0.000 2.059 192 K HA -0.238 4.080 4.320 -0.004 0.000 0.212 192 K C 1.658 178.277 176.600 0.032 0.000 1.050 192 K CA 1.872 58.213 56.287 0.089 0.000 0.927 192 K CB -0.017 32.519 32.500 0.059 0.000 0.714 192 K HN 0.377 nan 8.250 nan 0.000 0.447 193 N N 0.375 119.071 118.700 -0.006 0.000 2.396 193 N HA -0.099 4.639 4.740 -0.004 0.000 0.180 193 N C 1.824 177.291 175.510 -0.072 0.000 1.028 193 N CA 0.875 53.906 53.050 -0.032 0.000 0.893 193 N CB -0.030 38.446 38.487 -0.018 0.000 0.967 193 N HN 0.054 nan 8.380 nan 0.000 0.440 194 V N 0.546 120.388 119.914 -0.119 0.000 2.270 194 V HA -0.202 3.915 4.120 -0.004 0.000 0.245 194 V C 1.723 177.643 176.094 -0.290 0.000 1.043 194 V CA 1.394 63.557 62.300 -0.228 0.000 1.014 194 V CB -0.813 30.796 31.823 -0.356 0.000 0.645 194 V HN 0.218 nan 8.190 nan 0.000 0.447 195 Y N 0.390 120.619 120.300 -0.118 0.000 2.352 195 Y HA -0.160 4.387 4.550 -0.004 0.000 0.292 195 Y C 2.810 178.555 175.900 -0.258 0.000 1.136 195 Y CA 1.183 59.176 58.100 -0.178 0.000 1.227 195 Y CB -0.319 38.073 38.460 -0.113 0.000 0.991 195 Y HN 0.158 nan 8.280 nan 0.000 0.545 196 S N 0.366 116.004 115.700 -0.102 0.000 2.400 196 S HA -0.190 4.278 4.470 -0.004 0.000 0.232 196 S C 1.926 176.371 174.600 -0.258 0.000 1.025 196 S CA 1.287 59.363 58.200 -0.207 0.000 0.993 196 S CB -0.458 62.651 63.200 -0.153 0.000 0.808 196 S HN 0.396 nan 8.310 nan 0.000 0.478 197 I N 1.534 121.947 120.570 -0.263 0.000 2.179 197 I HA -0.230 3.938 4.170 -0.004 0.000 0.242 197 I C 2.705 178.372 176.117 -0.750 0.000 1.088 197 I CA 1.253 62.351 61.300 -0.336 0.000 1.357 197 I CB -0.528 37.332 38.000 -0.233 0.000 1.051 197 I HN 0.275 nan 8.210 nan 0.000 0.409 198 A N 0.984 123.217 122.820 -0.979 0.000 1.930 198 A HA -0.139 4.178 4.320 -0.004 0.000 0.217 198 A C 2.300 179.475 177.584 -0.681 0.000 1.175 198 A CA 1.352 52.475 52.037 -1.525 0.000 0.627 198 A CB -0.826 17.523 19.000 -1.085 0.000 0.815 198 A HN 0.387 nan 8.150 nan 0.000 0.443 199 I N -0.136 120.192 120.570 -0.405 0.000 2.208 199 I HA -0.301 3.866 4.170 -0.004 0.000 0.245 199 I C 2.764 178.783 176.117 -0.164 0.000 1.097 199 I CA 1.232 62.376 61.300 -0.261 0.000 1.363 199 I CB -0.237 37.512 38.000 -0.419 0.000 1.051 199 I HN 0.348 nan 8.210 nan 0.000 0.413 200 A N -0.338 122.369 122.820 -0.188 0.000 2.167 200 A HA -0.131 4.186 4.320 -0.004 0.000 0.214 200 A C 1.838 179.496 177.584 0.123 0.000 1.151 200 A CA 0.344 52.355 52.037 -0.044 0.000 0.735 200 A CB -0.653 18.313 19.000 -0.056 0.000 0.802 200 A HN 0.498 nan 8.150 nan 0.000 0.467 201 W N 0.371 121.672 121.300 0.002 0.000 2.342 201 W HA -0.174 4.483 4.660 -0.004 0.000 0.297 201 W C 1.899 178.451 176.519 0.055 0.000 1.213 201 W CA 0.360 57.720 57.345 0.026 0.000 1.251 201 W CB -0.830 28.634 29.460 0.006 0.000 1.136 201 W HN 0.242 nan 8.180 nan 0.000 0.526 202 I N 0.890 121.619 120.570 0.265 0.000 2.142 202 I HA -0.298 3.870 4.170 -0.004 0.000 0.240 202 I C 2.544 178.776 176.117 0.191 0.000 1.078 202 I CA 2.042 63.456 61.300 0.189 0.000 1.343 202 I CB -1.364 36.708 38.000 0.120 0.000 1.046 202 I HN 0.121 nan 8.210 nan 0.000 0.405 203 R N 1.199 121.788 120.500 0.148 0.000 2.120 203 R HA -0.076 4.261 4.340 -0.004 0.000 0.234 203 R C 2.221 178.594 176.300 0.122 0.000 1.123 203 R CA 1.556 57.728 56.100 0.120 0.000 0.975 203 R CB -1.100 29.254 30.300 0.091 0.000 0.866 203 R HN 0.307 nan 8.270 nan 0.000 0.446 204 G N 0.485 109.375 108.800 0.150 0.000 2.404 204 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.215 204 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.215 204 G C 1.216 176.195 174.900 0.133 0.000 1.174 204 G CA 0.597 45.776 45.100 0.132 0.000 0.780 204 G HN 0.404 nan 8.290 nan 0.000 0.537 205 Y N 1.343 121.686 120.300 0.071 0.000 2.224 205 Y HA -0.054 4.494 4.550 -0.004 0.000 0.289 205 Y C 2.819 178.757 175.900 0.062 0.000 1.146 205 Y CA 1.983 60.120 58.100 0.062 0.000 1.182 205 Y CB -0.004 38.498 38.460 0.069 0.000 0.983 205 Y HN 0.330 nan 8.280 nan 0.000 0.524 206 E N -1.031 119.274 120.200 0.174 0.000 2.097 206 E HA -0.267 4.080 4.350 -0.004 0.000 0.196 206 E C 2.384 178.986 176.600 0.004 0.000 1.000 206 E CA 1.517 57.974 56.400 0.095 0.000 0.804 206 E CB -0.322 29.443 29.700 0.108 0.000 0.740 206 E HN 0.355 nan 8.360 nan 0.000 0.454 207 S N 0.320 116.022 115.700 0.004 0.000 2.371 207 S HA -0.155 4.313 4.470 -0.004 0.000 0.224 207 S C 2.013 176.575 174.600 -0.063 0.000 1.029 207 S CA 1.076 59.267 58.200 -0.015 0.000 0.978 207 S CB -0.045 63.157 63.200 0.003 0.000 0.833 207 S HN 0.161 nan 8.310 nan 0.000 0.466 208 R N 0.401 120.832 120.500 -0.114 0.000 2.081 208 R HA 0.002 4.339 4.340 -0.004 0.000 0.235 208 R C 1.247 177.427 176.300 -0.200 0.000 1.131 208 R CA 1.332 57.334 56.100 -0.165 0.000 0.960 208 R CB -0.030 30.134 30.300 -0.226 0.000 0.856 208 R HN 0.198 nan 8.270 nan 0.000 0.436 209 K N 0.381 120.615 120.400 -0.277 0.000 2.358 209 K HA 0.106 4.424 4.320 -0.004 0.000 0.200 209 K C -0.130 176.419 176.600 -0.085 0.000 1.030 209 K CA -0.117 56.041 56.287 -0.215 0.000 1.097 209 K CB 0.392 32.687 32.500 -0.342 0.000 0.862 209 K HN 0.206 nan 8.250 nan 0.000 0.534 210 N N 1.559 120.224 118.700 -0.058 0.000 2.688 210 N HA -0.151 4.587 4.740 -0.004 0.000 0.258 210 N C -0.193 175.326 175.510 0.014 0.000 1.016 210 N CA 1.013 54.055 53.050 -0.013 0.000 0.747 210 N CB -1.578 36.903 38.487 -0.011 0.000 0.895 210 N HN 0.200 nan 8.380 nan 0.000 0.543 211 V N -3.156 116.779 119.914 0.035 0.000 3.126 211 V HA 0.715 4.833 4.120 -0.004 0.000 0.314 211 V C 0.105 176.249 176.094 0.083 0.000 1.138 211 V CA -0.934 61.411 62.300 0.075 0.000 1.034 211 V CB 2.764 34.665 31.823 0.131 0.000 1.075 211 V HN 0.116 nan 8.190 nan 0.000 0.442 212 E N 1.473 121.725 120.200 0.085 0.000 2.191 212 E HA 0.610 4.958 4.350 -0.004 0.000 0.263 212 E C -1.055 175.594 176.600 0.082 0.000 0.881 212 E CA -0.381 56.065 56.400 0.077 0.000 0.757 212 E CB 2.039 31.774 29.700 0.058 0.000 1.147 212 E HN 0.740 nan 8.360 nan 0.000 0.414 213 M N 2.085 121.734 119.600 0.082 0.000 3.404 213 M HA 0.146 4.623 4.480 -0.004 0.000 0.398 213 M C 0.601 176.936 176.300 0.059 0.000 1.599 213 M CA 0.045 55.383 55.300 0.064 0.000 0.696 213 M CB 0.884 33.517 32.600 0.054 0.000 1.427 213 M HN 0.317 nan 8.290 nan 0.000 0.502 214 S N 0.593 116.329 115.700 0.061 0.000 2.399 214 S HA -0.091 4.376 4.470 -0.004 0.000 0.231 214 S C 1.656 176.290 174.600 0.057 0.000 1.022 214 S CA 1.219 59.458 58.200 0.064 0.000 0.983 214 S CB -0.100 63.131 63.200 0.053 0.000 0.803 214 S HN 0.585 nan 8.310 nan 0.000 0.480 215 N N 2.228 120.954 118.700 0.043 0.000 2.084 215 N HA -0.044 4.694 4.740 -0.004 0.000 0.190 215 N C 1.880 177.415 175.510 0.041 0.000 1.030 215 N CA 1.415 54.487 53.050 0.036 0.000 0.849 215 N CB -0.725 37.778 38.487 0.027 0.000 1.012 215 N HN 0.422 nan 8.380 nan 0.000 0.423 216 A N 1.289 124.124 122.820 0.024 0.000 1.940 216 A HA -0.177 4.141 4.320 -0.004 0.000 0.219 216 A C 2.184 179.797 177.584 0.048 0.000 1.176 216 A CA 1.524 53.567 52.037 0.009 0.000 0.631 216 A CB -0.500 18.459 19.000 -0.068 0.000 0.814 216 A HN 0.301 nan 8.150 nan 0.000 0.446 217 K N -0.713 119.730 120.400 0.071 0.000 2.032 217 K HA -0.147 4.170 4.320 -0.004 0.000 0.209 217 K C 2.055 178.744 176.600 0.150 0.000 1.048 217 K CA 1.498 57.856 56.287 0.119 0.000 0.927 217 K CB -0.545 32.048 32.500 0.155 0.000 0.712 217 K HN 0.412 nan 8.250 nan 0.000 0.441 218 G N 0.271 109.145 108.800 0.123 0.000 2.422 218 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.218 218 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.218 218 G C 1.463 176.435 174.900 0.119 0.000 1.146 218 G CA 0.862 46.034 45.100 0.120 0.000 0.769 218 G HN 0.207 nan 8.290 nan 0.000 0.547 219 V N 1.534 121.516 119.914 0.112 0.000 2.307 219 V HA -0.114 4.004 4.120 -0.004 0.000 0.245 219 V C 2.779 178.962 176.094 0.148 0.000 1.045 219 V CA 1.028 63.424 62.300 0.160 0.000 1.024 219 V CB -0.334 31.593 31.823 0.173 0.000 0.651 219 V HN 0.242 nan 8.190 nan 0.000 0.449 220 I N 0.920 121.548 120.570 0.097 0.000 2.208 220 I HA -0.231 3.937 4.170 -0.004 0.000 0.245 220 I C 2.681 178.815 176.117 0.029 0.000 1.097 220 I CA 2.001 63.330 61.300 0.047 0.000 1.363 220 I CB -1.729 36.288 38.000 0.029 0.000 1.051 220 I HN 0.310 nan 8.210 nan 0.000 0.413 221 A N 0.202 123.077 122.820 0.092 0.000 1.930 221 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 221 A C 2.430 180.071 177.584 0.095 0.000 1.175 221 A CA 2.230 54.345 52.037 0.130 0.000 0.627 221 A CB -1.024 18.163 19.000 0.313 0.000 0.815 221 A HN 0.414 nan 8.150 nan 0.000 0.443 222 T N -0.183 114.435 114.554 0.108 0.000 2.746 222 T HA -0.138 4.209 4.350 -0.004 0.000 0.267 222 T C 2.050 176.784 174.700 0.056 0.000 1.039 222 T CA 1.559 63.718 62.100 0.098 0.000 1.142 222 T CB -0.238 68.715 68.868 0.141 0.000 0.866 222 T HN 0.522 nan 8.240 nan 0.000 0.444 223 R N 0.980 121.490 120.500 0.018 0.000 2.096 223 R HA 0.061 4.398 4.340 -0.004 0.000 0.235 223 R C 2.853 179.008 176.300 -0.241 0.000 1.127 223 R CA 1.145 57.181 56.100 -0.105 0.000 0.968 223 R CB -0.510 29.692 30.300 -0.164 0.000 0.861 223 R HN 0.360 nan 8.270 nan 0.000 0.440 224 A N 1.770 124.379 122.820 -0.353 0.000 1.865 224 A HA -0.176 4.142 4.320 -0.004 0.000 0.217 224 A C 2.130 179.371 177.584 -0.571 0.000 1.191 224 A CA 1.345 52.862 52.037 -0.867 0.000 0.623 224 A CB -0.459 18.116 19.000 -0.707 0.000 0.826 224 A HN 0.106 nan 8.150 nan 0.000 0.444 225 I N 0.496 120.950 120.570 -0.193 0.000 2.252 225 I HA -0.215 3.953 4.170 -0.004 0.000 0.245 225 I C 2.379 178.495 176.117 -0.002 0.000 1.102 225 I CA 1.544 62.823 61.300 -0.034 0.000 1.385 225 I CB -1.401 36.678 38.000 0.131 0.000 1.064 225 I HN 0.545 nan 8.210 nan 0.000 0.414 226 N N 1.339 120.060 118.700 0.035 0.000 2.149 226 N HA -0.220 4.517 4.740 -0.004 0.000 0.188 226 N C 1.649 177.150 175.510 -0.014 0.000 1.019 226 N CA 1.371 54.469 53.050 0.080 0.000 0.857 226 N CB 0.143 38.678 38.487 0.080 0.000 0.997 226 N HN 0.470 nan 8.380 nan 0.000 0.426 227 E N 0.079 120.221 120.200 -0.097 0.000 2.107 227 E HA -0.090 4.258 4.350 -0.004 0.000 0.191 227 E C 2.180 178.769 176.600 -0.018 0.000 0.982 227 E CA 0.708 57.076 56.400 -0.053 0.000 0.809 227 E CB 0.012 29.690 29.700 -0.036 0.000 0.756 227 E HN 0.446 nan 8.360 nan 0.000 0.459 228 M N 0.493 120.058 119.600 -0.058 0.000 2.080 228 M HA -0.185 4.292 4.480 -0.004 0.000 0.260 228 M C 2.522 178.768 176.300 -0.090 0.000 1.068 228 M CA 1.555 56.843 55.300 -0.020 0.000 1.109 228 M CB -0.280 32.302 32.600 -0.031 0.000 1.342 228 M HN 0.126 nan 8.290 nan 0.000 0.405 229 A N 0.087 122.805 122.820 -0.170 0.000 1.902 229 A HA -0.226 4.091 4.320 -0.004 0.000 0.217 229 A C 1.893 179.412 177.584 -0.108 0.000 1.181 229 A CA 2.138 54.025 52.037 -0.251 0.000 0.623 229 A CB -0.732 18.026 19.000 -0.403 0.000 0.818 229 A HN 0.528 nan 8.150 nan 0.000 0.443 230 E N 0.293 120.464 120.200 -0.048 0.000 2.038 230 E HA -0.178 4.170 4.350 -0.004 0.000 0.195 230 E C 1.799 178.386 176.600 -0.021 0.000 1.000 230 E CA 1.634 58.023 56.400 -0.018 0.000 0.803 230 E CB -0.474 29.225 29.700 -0.002 0.000 0.750 230 E HN 0.568 nan 8.360 nan 0.000 0.448 231 L N 0.057 121.270 121.223 -0.016 0.000 2.046 231 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 231 L C 2.617 179.473 176.870 -0.023 0.000 1.077 231 L CA 1.147 55.980 54.840 -0.012 0.000 0.747 231 L CB -0.379 41.684 42.059 0.007 0.000 0.896 231 L HN 0.244 nan 8.230 nan 0.000 0.432 232 I N -0.396 120.151 120.570 -0.039 0.000 2.226 232 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 232 I C 2.631 178.727 176.117 -0.036 0.000 1.100 232 I CA 1.334 62.608 61.300 -0.044 0.000 1.374 232 I CB -0.236 37.719 38.000 -0.075 0.000 1.057 232 I HN 0.313 nan 8.210 nan 0.000 0.413 233 E N 1.475 121.652 120.200 -0.039 0.000 2.058 233 E HA -0.235 4.112 4.350 -0.004 0.000 0.194 233 E C 2.298 178.889 176.600 -0.015 0.000 0.997 233 E CA 1.517 57.902 56.400 -0.024 0.000 0.801 233 E CB -0.050 29.640 29.700 -0.017 0.000 0.746 233 E HN 0.443 nan 8.360 nan 0.000 0.450 234 I N 0.734 121.295 120.570 -0.015 0.000 2.315 234 I HA -0.248 3.920 4.170 -0.004 0.000 0.248 234 I C 2.077 178.187 176.117 -0.012 0.000 1.117 234 I CA 0.780 62.072 61.300 -0.013 0.000 1.404 234 I CB -0.063 37.927 38.000 -0.017 0.000 1.071 234 I HN 0.194 nan 8.210 nan 0.000 0.419 235 L N 0.381 121.596 121.223 -0.013 0.000 2.610 235 L HA 0.079 4.417 4.340 -0.004 0.000 0.232 235 L C 1.578 178.447 176.870 -0.002 0.000 1.149 235 L CA 0.715 55.550 54.840 -0.008 0.000 0.872 235 L CB -0.424 41.629 42.059 -0.010 0.000 0.992 235 L HN 0.532 nan 8.230 nan 0.000 0.447 236 G N -0.789 108.009 108.800 -0.003 0.000 2.176 236 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.232 236 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.232 236 G C 0.545 175.447 174.900 0.003 0.000 0.986 236 G CA -0.207 44.895 45.100 0.002 0.000 0.643 236 G HN 0.504 nan 8.290 nan 0.000 0.522 237 G N -0.669 108.129 108.800 -0.003 0.000 2.508 237 G HA2 0.469 4.427 3.960 -0.004 0.000 0.278 237 G HA3 0.469 4.427 3.960 -0.004 0.000 0.278 237 G C -0.741 174.150 174.900 -0.015 0.000 1.389 237 G CA 0.394 45.490 45.100 -0.006 0.000 1.050 237 G HN 0.249 nan 8.290 nan 0.000 0.522 238 D N -0.715 119.673 120.400 -0.021 0.000 2.329 238 D HA 0.140 4.778 4.640 -0.004 0.000 0.232 238 D C 1.810 178.069 176.300 -0.069 0.000 1.088 238 D CA -0.636 53.349 54.000 -0.025 0.000 0.835 238 D CB 1.151 41.946 40.800 -0.008 0.000 1.078 238 D HN 0.469 nan 8.370 nan 0.000 0.495 239 R N 3.205 123.656 120.500 -0.081 0.000 2.127 239 R HA -0.117 4.220 4.340 -0.004 0.000 0.238 239 R C 0.871 176.968 176.300 -0.337 0.000 1.134 239 R CA 0.878 56.857 56.100 -0.201 0.000 0.975 239 R CB -0.202 30.023 30.300 -0.124 0.000 0.865 239 R HN 0.360 nan 8.270 nan 0.000 0.447 240 E N 0.829 120.982 120.200 -0.078 0.000 2.267 240 E HA -0.126 4.222 4.350 -0.004 0.000 0.197 240 E C 1.756 178.333 176.600 -0.039 0.000 0.998 240 E CA 1.632 58.068 56.400 0.060 0.000 0.830 240 E CB -0.204 29.571 29.700 0.124 0.000 0.751 240 E HN 0.459 nan 8.360 nan 0.000 0.491 241 T N 1.076 115.576 114.554 -0.090 0.000 2.759 241 T HA -0.143 4.204 4.350 -0.004 0.000 0.269 241 T C 1.940 176.581 174.700 -0.100 0.000 1.042 241 T CA 1.364 63.426 62.100 -0.063 0.000 1.140 241 T CB -0.136 68.702 68.868 -0.050 0.000 0.864 241 T HN 0.286 nan 8.240 nan 0.000 0.455 242 A N 0.709 123.372 122.820 -0.262 0.000 2.015 242 A HA 0.085 4.402 4.320 -0.004 0.000 0.219 242 A C 1.514 179.023 177.584 -0.125 0.000 1.163 242 A CA 0.873 52.749 52.037 -0.269 0.000 0.646 242 A CB -0.792 17.926 19.000 -0.470 0.000 0.806 242 A HN 0.622 nan 8.150 nan 0.000 0.448 243 F N -0.238 119.723 119.950 0.017 0.000 2.701 243 F HA 0.372 4.897 4.527 -0.004 0.000 0.295 243 F C 1.346 177.163 175.800 0.030 0.000 1.165 243 F CA -0.345 57.651 58.000 -0.007 0.000 1.399 243 F CB 0.149 39.123 39.000 -0.044 0.000 0.996 243 F HN 0.305 nan 8.300 nan 0.000 0.513 244 G N -0.311 108.601 108.800 0.186 0.000 3.243 244 G HA2 0.378 4.336 3.960 -0.004 0.000 0.248 244 G HA3 0.378 4.336 3.960 -0.004 0.000 0.248 244 G C 0.530 175.518 174.900 0.147 0.000 1.267 244 G CA -0.640 44.547 45.100 0.145 0.000 0.906 244 G HN 0.053 nan 8.290 nan 0.000 0.592 245 L N 0.223 121.500 121.223 0.090 0.000 2.079 245 L HA -0.106 4.232 4.340 -0.004 0.000 0.210 245 L C 3.055 179.960 176.870 0.059 0.000 1.081 245 L CA 1.498 56.376 54.840 0.063 0.000 0.752 245 L CB -0.271 41.798 42.059 0.016 0.000 0.896 245 L HN 0.407 nan 8.230 nan 0.000 0.433 246 S N -0.431 115.300 115.700 0.052 0.000 2.419 246 S HA -0.076 4.391 4.470 -0.004 0.000 0.233 246 S C 1.649 176.285 174.600 0.059 0.000 1.016 246 S CA 1.143 59.369 58.200 0.043 0.000 0.974 246 S CB -0.214 63.002 63.200 0.027 0.000 0.786 246 S HN 0.639 nan 8.310 nan 0.000 0.492 247 G N 0.253 109.107 108.800 0.090 0.000 2.598 247 G HA2 0.162 4.119 3.960 -0.004 0.000 0.225 247 G HA3 0.162 4.119 3.960 -0.004 0.000 0.225 247 G C 0.973 175.997 174.900 0.207 0.000 1.631 247 G CA -0.124 45.048 45.100 0.121 0.000 0.821 247 G HN 0.329 nan 8.290 nan 0.000 0.610 248 F N 2.601 122.598 119.950 0.078 0.000 2.063 248 F HA -0.072 4.452 4.527 -0.004 0.000 0.298 248 F C 2.643 178.484 175.800 0.070 0.000 1.109 248 F CA 1.927 59.978 58.000 0.085 0.000 1.212 248 F CB -0.659 38.393 39.000 0.087 0.000 0.973 248 F HN 0.156 nan 8.300 nan 0.000 0.480 249 G N -1.008 107.830 108.800 0.063 0.000 2.433 249 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.216 249 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.216 249 G C 1.432 176.296 174.900 -0.059 0.000 1.186 249 G CA 1.018 46.088 45.100 -0.050 0.000 0.779 249 G HN 0.380 nan 8.290 nan 0.000 0.543 250 D N 0.026 120.427 120.400 0.002 0.000 2.117 250 D HA -0.088 4.549 4.640 -0.004 0.000 0.197 250 D C 2.425 178.738 176.300 0.022 0.000 0.987 250 D CA 0.572 54.581 54.000 0.015 0.000 0.829 250 D CB -0.315 40.505 40.800 0.033 0.000 0.961 250 D HN 0.151 nan 8.370 nan 0.000 0.460 251 L N 0.460 121.708 121.223 0.042 0.000 2.012 251 L HA -0.128 4.210 4.340 -0.004 0.000 0.210 251 L C 2.183 179.143 176.870 0.150 0.000 1.073 251 L CA 1.426 56.327 54.840 0.100 0.000 0.748 251 L CB -0.550 41.605 42.059 0.159 0.000 0.891 251 L HN 0.084 nan 8.230 nan 0.000 0.431 252 I N -0.105 120.425 120.570 -0.067 0.000 2.252 252 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 252 I C 2.636 178.722 176.117 -0.052 0.000 1.102 252 I CA 1.394 62.595 61.300 -0.164 0.000 1.385 252 I CB -1.684 36.000 38.000 -0.526 0.000 1.064 252 I HN 0.370 nan 8.210 nan 0.000 0.414 253 A N 0.510 123.302 122.820 -0.048 0.000 1.972 253 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 253 A C 1.816 179.420 177.584 0.034 0.000 1.169 253 A CA 2.143 54.172 52.037 -0.013 0.000 0.635 253 A CB -0.880 18.114 19.000 -0.010 0.000 0.810 253 A HN 0.532 nan 8.150 nan 0.000 0.446 254 T N -5.055 109.536 114.554 0.061 0.000 3.308 254 T HA 0.332 4.680 4.350 -0.004 0.000 0.270 254 T C 0.683 175.441 174.700 0.097 0.000 0.992 254 T CA -0.296 61.842 62.100 0.064 0.000 0.931 254 T CB -0.481 68.408 68.868 0.036 0.000 1.142 254 T HN 0.133 nan 8.240 nan 0.000 0.525 255 F N 2.607 122.537 119.950 -0.035 0.000 2.161 255 F HA 0.101 4.625 4.527 -0.004 0.000 0.300 255 F C 2.304 178.096 175.800 -0.014 0.000 1.089 255 F CA 0.953 58.936 58.000 -0.029 0.000 1.282 255 F CB -0.018 38.959 39.000 -0.038 0.000 1.010 255 F HN 0.169 nan 8.300 nan 0.000 0.485 256 R N -0.363 120.198 120.500 0.102 0.000 2.237 256 R HA 0.030 4.367 4.340 -0.004 0.000 0.219 256 R C 1.677 177.949 176.300 -0.047 0.000 1.080 256 R CA 0.785 56.894 56.100 0.014 0.000 0.995 256 R CB -0.651 29.680 30.300 0.052 0.000 0.875 256 R HN 0.484 nan 8.270 nan 0.000 0.462 257 G N -0.271 108.501 108.800 -0.048 0.000 2.159 257 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.256 257 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.256 257 G C 0.706 175.587 174.900 -0.030 0.000 0.977 257 G CA 0.288 45.352 45.100 -0.060 0.000 0.652 257 G HN 0.702 nan 8.290 nan 0.000 0.531 258 G N -0.009 108.784 108.800 -0.013 0.000 2.652 258 G HA2 -0.406 3.552 3.960 -0.004 0.000 0.318 258 G HA3 -0.406 3.552 3.960 -0.004 0.000 0.318 258 G C 1.089 175.983 174.900 -0.010 0.000 1.295 258 G CA 1.540 46.637 45.100 -0.005 0.000 0.999 258 G HN 1.088 nan 8.290 nan 0.000 0.548 259 R N 0.646 121.140 120.500 -0.009 0.000 2.105 259 R HA -0.074 4.264 4.340 -0.004 0.000 0.239 259 R C 2.622 178.912 176.300 -0.017 0.000 1.135 259 R CA 1.624 57.716 56.100 -0.013 0.000 0.967 259 R CB -0.403 29.890 30.300 -0.012 0.000 0.861 259 R HN 0.589 nan 8.270 nan 0.000 0.442 260 N N -0.113 118.576 118.700 -0.019 0.000 2.120 260 N HA -0.124 4.614 4.740 -0.004 0.000 0.188 260 N C 1.893 177.377 175.510 -0.043 0.000 1.024 260 N CA 1.569 54.603 53.050 -0.027 0.000 0.852 260 N CB -0.416 38.048 38.487 -0.037 0.000 1.003 260 N HN 0.324 nan 8.380 nan 0.000 0.424 261 G N 1.280 110.051 108.800 -0.049 0.000 2.418 261 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.217 261 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.217 261 G C 1.606 176.498 174.900 -0.013 0.000 1.158 261 G CA 0.735 45.805 45.100 -0.050 0.000 0.771 261 G HN 0.159 nan 8.290 nan 0.000 0.545 262 M N 0.454 120.050 119.600 -0.007 0.000 2.117 262 M HA 0.134 4.612 4.480 -0.004 0.000 0.262 262 M C 2.219 178.526 176.300 0.011 0.000 1.065 262 M CA 1.015 56.318 55.300 0.004 0.000 1.114 262 M CB -0.599 31.998 32.600 -0.005 0.000 1.361 262 M HN 0.194 nan 8.290 nan 0.000 0.408 263 L N -0.740 120.483 121.223 0.001 0.000 1.990 263 L HA -0.187 4.151 4.340 -0.004 0.000 0.213 263 L C 2.170 179.088 176.870 0.079 0.000 1.072 263 L CA 2.084 56.931 54.840 0.011 0.000 0.755 263 L CB -1.337 40.718 42.059 -0.007 0.000 0.889 263 L HN 0.506 nan 8.230 nan 0.000 0.432 264 G N -0.879 107.972 108.800 0.085 0.000 2.446 264 G HA2 -0.361 3.596 3.960 -0.004 0.000 0.217 264 G HA3 -0.361 3.596 3.960 -0.004 0.000 0.217 264 G C 1.387 176.453 174.900 0.277 0.000 1.168 264 G CA 0.943 46.164 45.100 0.201 0.000 0.771 264 G HN 0.571 nan 8.290 nan 0.000 0.551 265 E N 0.042 120.326 120.200 0.140 0.000 2.058 265 E HA -0.130 4.217 4.350 -0.004 0.000 0.194 265 E C 2.550 179.215 176.600 0.108 0.000 0.997 265 E CA 0.915 57.389 56.400 0.122 0.000 0.801 265 E CB -0.241 29.500 29.700 0.068 0.000 0.746 265 E HN 0.474 nan 8.360 nan 0.000 0.450 266 L N 0.448 121.717 121.223 0.076 0.000 2.046 266 L HA -0.214 4.123 4.340 -0.004 0.000 0.208 266 L C 2.634 179.531 176.870 0.044 0.000 1.077 266 L CA 0.905 55.770 54.840 0.042 0.000 0.747 266 L CB -0.394 41.673 42.059 0.012 0.000 0.896 266 L HN 0.251 nan 8.230 nan 0.000 0.432 267 L N -0.502 120.768 121.223 0.078 0.000 2.083 267 L HA -0.130 4.208 4.340 -0.004 0.000 0.209 267 L C 2.658 179.512 176.870 -0.027 0.000 1.083 267 L CA 1.357 56.212 54.840 0.024 0.000 0.752 267 L CB -1.133 40.976 42.059 0.083 0.000 0.899 267 L HN 0.312 nan 8.230 nan 0.000 0.433 268 G N -0.251 108.600 108.800 0.085 0.000 2.448 268 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.219 268 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.219 268 G C 1.640 176.611 174.900 0.118 0.000 1.127 268 G CA 0.329 45.497 45.100 0.114 0.000 0.766 268 G HN 0.303 nan 8.290 nan 0.000 0.552 269 K N -0.211 120.228 120.400 0.065 0.000 2.486 269 K HA 0.174 4.491 4.320 -0.004 0.000 0.194 269 K C 1.629 178.229 176.600 0.000 0.000 1.033 269 K CA 0.448 56.748 56.287 0.021 0.000 1.004 269 K CB 0.110 32.618 32.500 0.013 0.000 0.798 269 K HN 0.360 nan 8.250 nan 0.000 0.495 270 G N 0.855 109.654 108.800 -0.001 0.000 2.163 270 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.213 270 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.213 270 G C -0.226 174.656 174.900 -0.031 0.000 0.991 270 G CA -0.546 44.544 45.100 -0.018 0.000 0.653 270 G HN 0.025 nan 8.290 nan 0.000 0.518 271 L N 2.437 123.643 121.223 -0.028 0.000 2.456 271 L HA 0.494 4.831 4.340 -0.004 0.000 0.272 271 L C 1.621 178.462 176.870 -0.049 0.000 1.189 271 L CA 0.773 55.592 54.840 -0.035 0.000 0.846 271 L CB 0.896 42.937 42.059 -0.031 0.000 1.111 271 L HN 0.556 nan 8.230 nan 0.000 0.475 272 S N 2.224 117.893 115.700 -0.051 0.000 2.596 272 S HA 0.073 4.540 4.470 -0.004 0.000 0.260 272 S C 1.220 175.777 174.600 -0.073 0.000 1.336 272 S CA -0.394 57.770 58.200 -0.061 0.000 0.993 272 S CB 0.342 63.509 63.200 -0.055 0.000 0.923 272 S HN 0.538 nan 8.310 nan 0.000 0.567 273 I N 0.752 121.269 120.570 -0.088 0.000 2.286 273 I HA -0.118 4.049 4.170 -0.004 0.000 0.248 273 I C 1.489 177.529 176.117 -0.128 0.000 1.115 273 I CA 1.661 62.889 61.300 -0.120 0.000 1.392 273 I CB -0.712 37.200 38.000 -0.146 0.000 1.065 273 I HN 0.675 nan 8.210 nan 0.000 0.418 274 D N 0.289 120.631 120.400 -0.096 0.000 2.149 274 D HA -0.141 4.497 4.640 -0.004 0.000 0.201 274 D C 2.135 178.389 176.300 -0.078 0.000 0.972 274 D CA 1.126 55.074 54.000 -0.086 0.000 0.835 274 D CB -0.109 40.655 40.800 -0.060 0.000 0.966 274 D HN 0.488 nan 8.370 nan 0.000 0.476 275 E N 0.544 120.704 120.200 -0.066 0.000 2.072 275 E HA -0.077 4.271 4.350 -0.004 0.000 0.191 275 E C 2.076 178.640 176.600 -0.061 0.000 0.985 275 E CA 0.898 57.265 56.400 -0.055 0.000 0.801 275 E CB 0.006 29.679 29.700 -0.045 0.000 0.750 275 E HN 0.170 nan 8.360 nan 0.000 0.452 276 A N 1.223 124.000 122.820 -0.072 0.000 1.877 276 A HA -0.185 4.132 4.320 -0.004 0.000 0.216 276 A C 2.150 179.674 177.584 -0.099 0.000 1.186 276 A CA 1.259 53.252 52.037 -0.074 0.000 0.620 276 A CB -0.307 18.649 19.000 -0.074 0.000 0.822 276 A HN 0.121 nan 8.150 nan 0.000 0.443 277 M N -0.744 118.773 119.600 -0.138 0.000 2.159 277 M HA -0.135 4.342 4.480 -0.004 0.000 0.263 277 M C 1.996 178.232 176.300 -0.107 0.000 1.063 277 M CA 1.914 57.118 55.300 -0.160 0.000 1.110 277 M CB -1.179 31.292 32.600 -0.214 0.000 1.374 277 M HN 0.682 nan 8.290 nan 0.000 0.411 278 E N 0.774 120.924 120.200 -0.083 0.000 2.077 278 E HA -0.241 4.107 4.350 -0.004 0.000 0.193 278 E C 1.836 178.405 176.600 -0.051 0.000 0.989 278 E CA 1.742 58.106 56.400 -0.059 0.000 0.800 278 E CB -0.018 29.653 29.700 -0.048 0.000 0.746 278 E HN 0.363 nan 8.360 nan 0.000 0.452 279 E N 0.176 120.346 120.200 -0.050 0.000 2.107 279 E HA -0.097 4.251 4.350 -0.004 0.000 0.191 279 E C 1.947 178.522 176.600 -0.041 0.000 0.982 279 E CA 1.144 57.521 56.400 -0.040 0.000 0.809 279 E CB -0.301 29.379 29.700 -0.035 0.000 0.756 279 E HN 0.430 nan 8.360 nan 0.000 0.459 280 L N 0.258 121.448 121.223 -0.055 0.000 2.093 280 L HA -0.128 4.210 4.340 -0.004 0.000 0.208 280 L C 2.383 179.224 176.870 -0.049 0.000 1.085 280 L CA 1.518 56.326 54.840 -0.054 0.000 0.755 280 L CB -0.373 41.641 42.059 -0.075 0.000 0.904 280 L HN 0.177 nan 8.230 nan 0.000 0.435 281 E N -0.206 119.962 120.200 -0.054 0.000 2.106 281 E HA -0.234 4.114 4.350 -0.004 0.000 0.192 281 E C 2.256 178.836 176.600 -0.033 0.000 0.984 281 E CA 0.740 57.114 56.400 -0.045 0.000 0.806 281 E CB -0.066 29.606 29.700 -0.047 0.000 0.750 281 E HN 0.291 nan 8.360 nan 0.000 0.458 282 R N 1.102 121.583 120.500 -0.031 0.000 2.103 282 R HA -0.142 4.195 4.340 -0.004 0.000 0.242 282 R C 1.875 178.163 176.300 -0.019 0.000 1.142 282 R CA 1.484 57.570 56.100 -0.023 0.000 0.960 282 R CB 0.025 30.312 30.300 -0.022 0.000 0.858 282 R HN 0.006 nan 8.270 nan 0.000 0.439 283 R N -1.072 119.415 120.500 -0.022 0.000 2.323 283 R HA 0.074 4.412 4.340 -0.004 0.000 0.198 283 R C 0.874 177.164 176.300 -0.017 0.000 0.988 283 R CA 0.574 56.664 56.100 -0.017 0.000 1.041 283 R CB 0.399 30.688 30.300 -0.018 0.000 0.926 283 R HN 0.537 nan 8.270 nan 0.000 0.476 284 G N 0.764 109.552 108.800 -0.020 0.000 2.147 284 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.244 284 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.244 284 G C 0.333 175.220 174.900 -0.022 0.000 1.005 284 G CA 0.332 45.421 45.100 -0.019 0.000 0.713 284 G HN 0.360 nan 8.290 nan 0.000 0.515 285 V N -3.542 116.356 119.914 -0.028 0.000 2.872 285 V HA 0.724 4.841 4.120 -0.004 0.000 0.367 285 V C 1.453 177.521 176.094 -0.043 0.000 1.343 285 V CA 0.860 63.142 62.300 -0.029 0.000 1.219 285 V CB 0.196 32.005 31.823 -0.023 0.000 1.308 285 V HN 0.909 nan 8.190 nan 0.000 0.610 286 G N 0.535 109.304 108.800 -0.051 0.000 2.679 286 G HA2 0.135 4.093 3.960 -0.004 0.000 0.212 286 G HA3 0.135 4.093 3.960 -0.004 0.000 0.212 286 G C 0.497 175.350 174.900 -0.079 0.000 1.137 286 G CA 0.736 45.791 45.100 -0.074 0.000 0.787 286 G HN 0.548 nan 8.290 nan 0.000 0.534 287 V N 1.403 121.288 119.914 -0.049 0.000 2.333 287 V HA 0.397 4.514 4.120 -0.004 0.000 0.274 287 V C -0.570 175.520 176.094 -0.007 0.000 1.028 287 V CA -0.573 61.712 62.300 -0.026 0.000 0.851 287 V CB 1.588 33.398 31.823 -0.021 0.000 1.000 287 V HN -0.054 nan 8.190 nan 0.000 0.456 288 V N 4.212 124.138 119.914 0.019 0.000 2.376 288 V HA 0.308 4.426 4.120 -0.004 0.000 0.287 288 V C 0.955 177.105 176.094 0.093 0.000 1.015 288 V CA -0.390 61.932 62.300 0.037 0.000 0.834 288 V CB 1.607 33.436 31.823 0.009 0.000 1.001 288 V HN 0.882 nan 8.190 nan 0.000 0.428 289 E N 4.554 124.789 120.200 0.058 0.000 2.077 289 E HA -0.120 4.227 4.350 -0.004 0.000 0.193 289 E C 2.123 178.762 176.600 0.065 0.000 0.989 289 E CA 2.006 58.441 56.400 0.058 0.000 0.800 289 E CB -0.266 29.451 29.700 0.029 0.000 0.746 289 E HN 0.819 nan 8.360 nan 0.000 0.452 290 G N -0.728 108.104 108.800 0.053 0.000 2.432 290 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.219 290 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.219 290 G C 1.529 176.482 174.900 0.088 0.000 1.135 290 G CA 0.961 46.082 45.100 0.034 0.000 0.767 290 G HN 0.426 nan 8.290 nan 0.000 0.550 291 Y N 1.594 121.899 120.300 0.008 0.000 2.145 291 Y HA -0.073 4.474 4.550 -0.004 0.000 0.286 291 Y C 2.731 178.721 175.900 0.149 0.000 1.145 291 Y CA 2.080 60.204 58.100 0.040 0.000 1.148 291 Y CB -0.077 38.373 38.460 -0.018 0.000 0.981 291 Y HN 0.156 nan 8.280 nan 0.000 0.507 292 K N -1.045 119.398 120.400 0.071 0.000 2.062 292 K HA -0.082 4.236 4.320 -0.004 0.000 0.205 292 K C 1.956 178.548 176.600 -0.014 0.000 1.051 292 K CA 1.713 58.000 56.287 0.000 0.000 0.941 292 K CB -0.385 32.160 32.500 0.075 0.000 0.719 292 K HN 0.226 nan 8.250 nan 0.000 0.440 293 T N 1.432 115.989 114.554 0.005 0.000 2.833 293 T HA -0.114 4.234 4.350 -0.004 0.000 0.269 293 T C 2.020 176.708 174.700 -0.019 0.000 1.054 293 T CA 1.208 63.300 62.100 -0.014 0.000 1.135 293 T CB -0.213 68.643 68.868 -0.020 0.000 0.869 293 T HN 0.311 nan 8.240 nan 0.000 0.466 294 A N 1.613 124.435 122.820 0.004 0.000 1.908 294 A HA -0.159 4.159 4.320 -0.004 0.000 0.218 294 A C 2.337 179.979 177.584 0.097 0.000 1.181 294 A CA 1.554 53.621 52.037 0.050 0.000 0.627 294 A CB -0.477 18.597 19.000 0.123 0.000 0.818 294 A HN 0.401 nan 8.150 nan 0.000 0.445 295 E N 0.398 120.605 120.200 0.011 0.000 2.051 295 E HA -0.193 4.155 4.350 -0.004 0.000 0.192 295 E C 1.931 178.487 176.600 -0.073 0.000 0.991 295 E CA 1.543 57.868 56.400 -0.126 0.000 0.799 295 E CB -0.165 29.273 29.700 -0.437 0.000 0.748 295 E HN 0.685 nan 8.360 nan 0.000 0.449 296 K N 0.139 120.505 120.400 -0.058 0.000 2.057 296 K HA -0.042 4.276 4.320 -0.004 0.000 0.206 296 K C 2.234 178.808 176.600 -0.043 0.000 1.050 296 K CA 1.129 57.387 56.287 -0.049 0.000 0.935 296 K CB -0.169 32.309 32.500 -0.036 0.000 0.715 296 K HN 0.073 nan 8.250 nan 0.000 0.439 297 A N 0.818 123.621 122.820 -0.029 0.000 1.933 297 A HA -0.199 4.118 4.320 -0.004 0.000 0.218 297 A C 2.065 179.632 177.584 -0.030 0.000 1.175 297 A CA 1.207 53.225 52.037 -0.032 0.000 0.628 297 A CB -0.763 18.211 19.000 -0.044 0.000 0.814 297 A HN 0.441 nan 8.150 nan 0.000 0.444 298 Y N 0.575 120.771 120.300 -0.174 0.000 2.128 298 Y HA -0.264 4.284 4.550 -0.004 0.000 0.284 298 Y C 2.521 178.254 175.900 -0.277 0.000 1.154 298 Y CA 2.237 60.175 58.100 -0.271 0.000 1.149 298 Y CB -0.202 37.938 38.460 -0.534 0.000 0.976 298 Y HN 0.263 nan 8.280 nan 0.000 0.505 299 R N -0.456 119.914 120.500 -0.215 0.000 2.081 299 R HA -0.162 4.175 4.340 -0.004 0.000 0.235 299 R C 2.118 178.291 176.300 -0.212 0.000 1.131 299 R CA 1.482 57.432 56.100 -0.250 0.000 0.960 299 R CB -0.643 29.577 30.300 -0.133 0.000 0.856 299 R HN 0.355 nan 8.270 nan 0.000 0.436 300 L N 0.458 121.594 121.223 -0.145 0.000 2.017 300 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 300 L C 2.305 179.099 176.870 -0.126 0.000 1.073 300 L CA 1.903 56.677 54.840 -0.109 0.000 0.745 300 L CB -0.833 41.184 42.059 -0.070 0.000 0.894 300 L HN 0.072 nan 8.230 nan 0.000 0.432 301 S N -1.675 113.937 115.700 -0.148 0.000 2.370 301 S HA -0.241 4.226 4.470 -0.004 0.000 0.226 301 S C 2.298 176.785 174.600 -0.189 0.000 1.033 301 S CA 1.781 59.896 58.200 -0.142 0.000 1.011 301 S CB -0.584 62.537 63.200 -0.131 0.000 0.852 301 S HN 0.662 nan 8.310 nan 0.000 0.457 302 S N 0.777 116.295 115.700 -0.303 0.000 2.356 302 S HA -0.137 4.330 4.470 -0.004 0.000 0.223 302 S C 1.965 176.455 174.600 -0.183 0.000 1.032 302 S CA 1.906 59.926 58.200 -0.299 0.000 1.005 302 S CB -0.537 62.396 63.200 -0.447 0.000 0.867 302 S HN 0.664 nan 8.310 nan 0.000 0.449 303 K N 0.917 121.222 120.400 -0.160 0.000 2.103 303 K HA -0.092 4.225 4.320 -0.004 0.000 0.207 303 K C 1.890 178.441 176.600 -0.080 0.000 1.048 303 K CA 1.830 58.053 56.287 -0.106 0.000 0.930 303 K CB -0.355 32.090 32.500 -0.091 0.000 0.716 303 K HN 0.715 nan 8.250 nan 0.000 0.444 304 I N -2.550 117.972 120.570 -0.079 0.000 3.883 304 I HA 0.114 4.281 4.170 -0.004 0.000 0.326 304 I C -0.631 175.453 176.117 -0.055 0.000 1.283 304 I CA -0.175 61.091 61.300 -0.057 0.000 1.161 304 I CB -0.003 37.969 38.000 -0.047 0.000 1.012 304 I HN 0.084 nan 8.210 nan 0.000 0.421 305 N N 1.879 120.537 118.700 -0.070 0.000 2.754 305 N HA -0.156 4.581 4.740 -0.004 0.000 0.248 305 N C 0.287 175.768 175.510 -0.048 0.000 1.093 305 N CA 0.939 53.952 53.050 -0.061 0.000 0.699 305 N CB -1.259 37.202 38.487 -0.044 0.000 1.016 305 N HN 0.726 nan 8.380 nan 0.000 0.552 306 A N 0.115 122.903 122.820 -0.054 0.000 2.332 306 A HA 0.320 4.638 4.320 -0.004 0.000 0.258 306 A C 0.423 177.988 177.584 -0.031 0.000 1.087 306 A CA -0.083 51.932 52.037 -0.036 0.000 0.802 306 A CB 0.518 19.499 19.000 -0.031 0.000 1.042 306 A HN 0.184 nan 8.150 nan 0.000 0.489 307 D N 1.057 121.448 120.400 -0.014 0.000 2.467 307 D HA 0.377 5.014 4.640 -0.004 0.000 0.220 307 D C -0.175 176.127 176.300 0.003 0.000 1.103 307 D CA 0.191 54.186 54.000 -0.008 0.000 0.886 307 D CB 0.219 41.016 40.800 -0.005 0.000 1.025 307 D HN 0.471 nan 8.370 nan 0.000 0.514 308 T N 0.730 115.295 114.554 0.017 0.000 3.542 308 T HA 0.182 4.530 4.350 -0.004 0.000 0.276 308 T C 1.003 175.753 174.700 0.084 0.000 1.412 308 T CA -0.842 61.293 62.100 0.058 0.000 1.664 308 T CB 0.910 69.829 68.868 0.085 0.000 0.863 308 T HN 0.125 nan 8.240 nan 0.000 0.661 309 K N 1.159 121.591 120.400 0.053 0.000 2.103 309 K HA -0.014 4.304 4.320 -0.004 0.000 0.207 309 K C 1.713 178.386 176.600 0.120 0.000 1.048 309 K CA 1.274 57.605 56.287 0.073 0.000 0.930 309 K CB -0.542 31.974 32.500 0.027 0.000 0.716 309 K HN 0.443 nan 8.250 nan 0.000 0.444 310 L N 0.384 121.679 121.223 0.120 0.000 2.027 310 L HA -0.016 4.322 4.340 -0.004 0.000 0.206 310 L C 2.046 179.064 176.870 0.247 0.000 1.074 310 L CA 1.498 56.448 54.840 0.183 0.000 0.745 310 L CB -0.913 41.242 42.059 0.159 0.000 0.898 310 L HN 0.357 nan 8.230 nan 0.000 0.433 311 L N -0.129 121.265 121.223 0.285 0.000 2.013 311 L HA -0.248 4.089 4.340 -0.004 0.000 0.212 311 L C 2.024 179.031 176.870 0.228 0.000 1.073 311 L CA 2.101 57.039 54.840 0.164 0.000 0.753 311 L CB -1.171 40.974 42.059 0.144 0.000 0.890 311 L HN 0.343 nan 8.230 nan 0.000 0.432 312 D N -0.851 119.710 120.400 0.269 0.000 2.117 312 D HA -0.139 4.499 4.640 -0.004 0.000 0.197 312 D C 2.286 178.761 176.300 0.291 0.000 0.987 312 D CA 1.520 55.736 54.000 0.360 0.000 0.829 312 D CB -0.200 40.787 40.800 0.312 0.000 0.961 312 D HN 0.378 nan 8.370 nan 0.000 0.460 313 S N 0.292 116.148 115.700 0.260 0.000 2.368 313 S HA -0.085 4.383 4.470 -0.004 0.000 0.225 313 S C 2.196 177.020 174.600 0.373 0.000 1.030 313 S CA 0.489 58.856 58.200 0.278 0.000 0.999 313 S CB -0.155 63.231 63.200 0.309 0.000 0.844 313 S HN 0.266 nan 8.310 nan 0.000 0.459 314 I N 0.229 121.030 120.570 0.385 0.000 2.179 314 I HA -0.235 3.933 4.170 -0.004 0.000 0.242 314 I C 2.292 178.560 176.117 0.253 0.000 1.088 314 I CA 1.587 63.104 61.300 0.362 0.000 1.357 314 I CB -0.464 37.582 38.000 0.076 0.000 1.051 314 I HN 0.275 nan 8.210 nan 0.000 0.409 315 Y N 1.994 122.337 120.300 0.073 0.000 2.114 315 Y HA -0.292 4.255 4.550 -0.004 0.000 0.282 315 Y C 2.688 178.587 175.900 -0.001 0.000 1.165 315 Y CA 1.706 59.786 58.100 -0.035 0.000 1.148 315 Y CB -0.260 37.928 38.460 -0.453 0.000 0.972 315 Y HN -0.021 nan 8.280 nan 0.000 0.504 316 R N -0.904 119.597 120.500 0.002 0.000 2.115 316 R HA -0.094 4.243 4.340 -0.004 0.000 0.230 316 R C 2.198 178.451 176.300 -0.078 0.000 1.111 316 R CA 1.311 57.376 56.100 -0.058 0.000 0.976 316 R CB -0.469 29.868 30.300 0.061 0.000 0.870 316 R HN 0.265 nan 8.270 nan 0.000 0.445 317 V N 1.258 121.167 119.914 -0.008 0.000 2.427 317 V HA -0.188 3.930 4.120 -0.004 0.000 0.248 317 V C 2.140 178.192 176.094 -0.070 0.000 1.051 317 V CA 1.544 63.821 62.300 -0.039 0.000 1.048 317 V CB -0.269 31.555 31.823 0.001 0.000 0.666 317 V HN 0.294 nan 8.190 nan 0.000 0.456 318 L N -1.955 119.214 121.223 -0.091 0.000 2.179 318 L HA -0.064 4.274 4.340 -0.004 0.000 0.208 318 L C 1.911 178.467 176.870 -0.524 0.000 1.096 318 L CA 1.609 56.299 54.840 -0.249 0.000 0.779 318 L CB -0.188 41.711 42.059 -0.266 0.000 0.922 318 L HN 0.370 nan 8.230 nan 0.000 0.443 319 Y N -1.798 118.283 120.300 -0.365 0.000 2.471 319 Y HA 0.161 4.708 4.550 -0.004 0.000 0.249 319 Y C 1.293 177.016 175.900 -0.296 0.000 1.116 319 Y CA -0.184 57.666 58.100 -0.416 0.000 1.240 319 Y CB 0.807 38.759 38.460 -0.845 0.000 1.251 319 Y HN 0.040 nan 8.280 nan 0.000 0.527 320 E N -0.839 119.285 120.200 -0.127 0.000 2.789 320 E HA 0.258 4.605 4.350 -0.004 0.000 0.217 320 E C 1.126 177.700 176.600 -0.044 0.000 0.970 320 E CA 0.411 56.776 56.400 -0.058 0.000 1.201 320 E CB 1.204 30.884 29.700 -0.033 0.000 1.069 320 E HN 0.361 nan 8.360 nan 0.000 0.499 321 G N 1.959 110.722 108.800 -0.063 0.000 2.179 321 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.260 321 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.260 321 G C 0.129 174.994 174.900 -0.058 0.000 0.977 321 G CA 0.298 45.365 45.100 -0.055 0.000 0.641 321 G HN 0.229 nan 8.290 nan 0.000 0.533 322 L N 1.231 122.416 121.223 -0.063 0.000 2.455 322 L HA 0.546 4.884 4.340 -0.004 0.000 0.272 322 L C 0.680 177.479 176.870 -0.118 0.000 1.174 322 L CA 0.056 54.854 54.840 -0.070 0.000 0.869 322 L CB 0.334 42.363 42.059 -0.050 0.000 1.130 322 L HN 0.224 nan 8.230 nan 0.000 0.474 323 K N 3.577 123.906 120.400 -0.118 0.000 2.144 323 K HA 0.229 4.546 4.320 -0.004 0.000 0.270 323 K C 1.008 177.463 176.600 -0.241 0.000 1.005 323 K CA -0.701 55.495 56.287 -0.151 0.000 0.932 323 K CB 1.556 34.003 32.500 -0.089 0.000 1.021 323 K HN 0.507 nan 8.250 nan 0.000 0.462 324 V N 1.897 121.591 119.914 -0.367 0.000 2.332 324 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 324 V C 2.172 178.096 176.094 -0.284 0.000 1.055 324 V CA 1.908 63.859 62.300 -0.582 0.000 1.038 324 V CB -0.480 30.891 31.823 -0.753 0.000 0.651 324 V HN 0.880 nan 8.190 nan 0.000 0.450 325 E N -0.127 120.013 120.200 -0.100 0.000 2.265 325 E HA -0.232 4.115 4.350 -0.004 0.000 0.196 325 E C 1.997 178.612 176.600 0.025 0.000 0.996 325 E CA 1.061 57.481 56.400 0.033 0.000 0.832 325 E CB 0.017 29.821 29.700 0.174 0.000 0.756 325 E HN 0.723 nan 8.360 nan 0.000 0.491 326 E N -0.567 119.614 120.200 -0.031 0.000 2.371 326 E HA -0.062 4.285 4.350 -0.004 0.000 0.194 326 E C 1.590 178.193 176.600 0.006 0.000 1.012 326 E CA 0.425 56.815 56.400 -0.016 0.000 0.860 326 E CB 0.761 30.442 29.700 -0.031 0.000 0.811 326 E HN 0.097 nan 8.360 nan 0.000 0.502 327 V N 0.075 119.979 119.914 -0.016 0.000 3.562 327 V HA 0.011 4.129 4.120 -0.004 0.000 0.270 327 V C 1.438 177.562 176.094 0.049 0.000 1.418 327 V CA 0.103 62.413 62.300 0.018 0.000 1.033 327 V CB 0.528 32.349 31.823 -0.003 0.000 0.820 327 V HN 0.138 nan 8.190 nan 0.000 0.441 328 L N 0.322 121.546 121.223 0.003 0.000 2.042 328 L HA -0.070 4.268 4.340 -0.004 0.000 0.210 328 L C 2.014 178.805 176.870 -0.132 0.000 1.076 328 L CA 2.554 57.347 54.840 -0.078 0.000 0.749 328 L CB -0.798 41.077 42.059 -0.307 0.000 0.893 328 L HN 0.369 nan 8.230 nan 0.000 0.432 329 F N -0.205 119.700 119.950 -0.074 0.000 2.206 329 F HA -0.094 4.430 4.527 -0.004 0.000 0.298 329 F C 2.437 178.245 175.800 0.012 0.000 1.090 329 F CA 0.954 58.934 58.000 -0.033 0.000 1.323 329 F CB -0.592 38.383 39.000 -0.042 0.000 1.028 329 F HN 0.103 nan 8.300 nan 0.000 0.492 330 E N 0.623 120.930 120.200 0.179 0.000 2.051 330 E HA -0.177 4.171 4.350 -0.004 0.000 0.192 330 E C 2.450 179.104 176.600 0.090 0.000 0.991 330 E CA 1.103 57.575 56.400 0.119 0.000 0.799 330 E CB -0.937 28.820 29.700 0.095 0.000 0.748 330 E HN 0.387 nan 8.360 nan 0.000 0.449 331 L N 0.541 121.809 121.223 0.075 0.000 2.046 331 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 331 L C 2.442 179.349 176.870 0.062 0.000 1.077 331 L CA 1.321 56.195 54.840 0.057 0.000 0.747 331 L CB -0.514 41.603 42.059 0.097 0.000 0.896 331 L HN 0.060 nan 8.230 nan 0.000 0.432 332 A N -0.556 122.289 122.820 0.041 0.000 2.119 332 A HA -0.113 4.204 4.320 -0.004 0.000 0.217 332 A C 2.021 179.678 177.584 0.121 0.000 1.153 332 A CA 1.675 53.741 52.037 0.049 0.000 0.692 332 A CB -0.690 18.261 19.000 -0.081 0.000 0.799 332 A HN 0.511 nan 8.150 nan 0.000 0.458 333 T N -6.762 107.877 114.554 0.142 0.000 3.134 333 T HA 0.353 4.701 4.350 -0.004 0.000 0.260 333 T C 0.361 175.221 174.700 0.266 0.000 1.027 333 T CA 0.000 62.202 62.100 0.169 0.000 0.913 333 T CB -0.553 68.395 68.868 0.134 0.000 1.046 333 T HN 0.494 nan 8.240 nan 0.000 0.553 334 F N 0.859 120.829 119.950 0.033 0.000 3.018 334 F HA -0.182 4.342 4.527 -0.004 0.000 0.287 334 F C 0.378 176.201 175.800 0.038 0.000 0.813 334 F CA 0.124 58.143 58.000 0.032 0.000 1.209 334 F CB -1.323 37.690 39.000 0.022 0.000 1.321 334 F HN 0.164 nan 8.300 nan 0.000 0.477 335 K N 0.000 120.466 120.400 0.110 0.000 2.780 335 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 335 K CA 0.000 56.328 56.287 0.069 0.000 0.838 335 K CB 0.000 32.546 32.500 0.076 0.000 1.064 335 K HN 0.000 nan 8.250 nan 0.000 0.543