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 2i4n_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMRLSRFF LPILKENPKE AEIVSHRLML RAGMLRQEAA GIYAWLPLGH DATA SEQUENCE RVLKKIEQIV REEQNRAGAI ELLMPTLQLA DLWRESGRYD AYGPEMLRIA DATA SEQUENCE DRHKRELLYG PTNEEMITEI FRAYIKSYKS LPLNLYHIQW KFRDEQRPRF DATA SEQUENCE GVMRGREFLM KDAYSFDVDE AGARKSYNKM FVAYLRTFAR MGLKAIPMRA DATA SEQUENCE ETGPIGGDLS HEFIVLAETG ESGVYIDRDV LNLPVPDENV DYDGDLTPII DATA SEQUENCE KQWTSVYAAT EDVHEPARYE SEVPEANRLN TRGIEVGQIF YFGTKYSDSM DATA SEQUENCE KANVTGPDGT DAPIHGGSYG VGVSRLLGAI IEACHDDNGI IWPEAVAPFR DATA SEQUENCE VTILNLKQGD AATDAACDQL YRELSAKGVD VLYDDTDQRA GAKFATADLI DATA SEQUENCE GIPWQIHVGP RGLAEGKVEL KRRSDGAREN LALADVVARL T 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.974 174.900 0.123 0.000 0.946 -2 G CA 0.000 45.136 45.100 0.059 0.000 0.502 -1 S N 1.957 117.717 115.700 0.099 0.000 2.599 -1 S HA 0.279 4.749 4.470 0.000 0.000 0.303 -1 S C 0.397 175.120 174.600 0.205 0.000 1.267 -1 S CA 0.328 58.585 58.200 0.096 0.000 1.055 -1 S CB -0.064 63.162 63.200 0.044 0.000 0.790 -1 S HN 0.946 nan 8.310 nan 0.000 0.500 0 H N 2.294 121.454 119.070 0.151 0.000 2.974 0 H HA 0.723 5.279 4.556 0.000 0.000 0.366 0 H C -1.229 174.234 175.328 0.224 0.000 1.155 0 H CA -1.192 54.937 56.048 0.134 0.000 1.186 0 H CB 1.101 30.782 29.762 -0.134 0.000 1.799 0 H HN 0.548 nan 8.280 nan 0.000 0.541 1 M N 2.366 122.147 119.600 0.302 0.000 2.365 1 M HA 0.375 4.855 4.480 0.000 0.000 0.287 1 M C -1.699 174.602 176.300 0.001 0.000 1.154 1 M CA -0.219 55.143 55.300 0.104 0.000 0.941 1 M CB 2.456 34.966 32.600 -0.150 0.000 1.704 1 M HN 0.724 nan 8.290 nan 0.000 0.479 2 R N 3.849 124.339 120.500 -0.017 0.000 2.312 2 R HA 0.439 4.779 4.340 0.000 0.000 0.311 2 R C 0.877 177.086 176.300 -0.151 0.000 1.004 2 R CA -0.603 55.374 56.100 -0.205 0.000 0.902 2 R CB 1.113 31.278 30.300 -0.225 0.000 1.073 2 R HN 0.869 nan 8.270 nan 0.000 0.457 3 L N 1.958 123.065 121.223 -0.193 0.000 2.127 3 L HA -0.234 4.106 4.340 0.000 0.000 0.211 3 L C 2.213 179.099 176.870 0.028 0.000 1.089 3 L CA 1.890 56.706 54.840 -0.042 0.000 0.757 3 L CB -0.149 41.873 42.059 -0.062 0.000 0.899 3 L HN 0.758 nan 8.230 nan 0.000 0.434 4 S N -0.992 114.666 115.700 -0.071 0.000 2.507 4 S HA -0.151 4.319 4.470 0.000 0.000 0.235 4 S C 1.825 176.449 174.600 0.040 0.000 0.988 4 S CA 0.563 58.743 58.200 -0.033 0.000 0.944 4 S CB -0.247 62.894 63.200 -0.098 0.000 0.762 4 S HN 0.459 nan 8.310 nan 0.000 0.526 5 R N -1.225 119.325 120.500 0.082 0.000 2.397 5 R HA 0.362 4.702 4.340 0.000 0.000 0.241 5 R C -0.086 176.388 176.300 0.289 0.000 0.914 5 R CA -0.274 55.915 56.100 0.149 0.000 1.071 5 R CB 0.108 30.488 30.300 0.135 0.000 1.116 5 R HN 0.386 nan 8.270 nan 0.000 0.524 6 F N -0.012 119.995 119.950 0.094 0.000 2.272 6 F HA 0.326 4.853 4.527 0.000 0.000 0.316 6 F C -0.442 175.502 175.800 0.239 0.000 1.068 6 F CA -1.405 56.690 58.000 0.157 0.000 1.114 6 F CB 0.529 39.613 39.000 0.140 0.000 1.611 6 F HN -0.234 nan 8.300 nan 0.000 0.519 7 F N 3.045 122.721 119.950 -0.455 0.000 2.902 7 F HA 0.499 5.026 4.527 0.000 0.000 0.368 7 F C -1.912 173.631 175.800 -0.428 0.000 1.202 7 F CA -0.760 57.035 58.000 -0.342 0.000 1.109 7 F CB 0.855 39.682 39.000 -0.289 0.000 1.418 7 F HN 0.113 nan 8.300 nan 0.000 0.527 8 L N 9.147 130.150 121.223 -0.367 0.000 2.529 8 L HA 0.575 4.915 4.340 0.000 0.000 0.258 8 L C -2.546 174.190 176.870 -0.223 0.000 1.032 8 L CA -1.619 53.117 54.840 -0.174 0.000 0.899 8 L CB 1.308 43.469 42.059 0.170 0.000 1.174 8 L HN 0.295 nan 8.230 nan 0.000 0.458 9 P HA 0.262 nan 4.420 nan 0.000 0.226 9 P C -0.211 177.021 177.300 -0.112 0.000 1.832 9 P CA -0.407 62.538 63.100 -0.259 0.000 1.092 9 P CB 0.104 31.605 31.700 -0.332 0.000 1.873 10 I N 2.795 123.326 120.570 -0.065 0.000 2.710 10 I HA 0.058 4.228 4.170 0.000 0.000 0.286 10 I C 1.008 177.109 176.117 -0.028 0.000 1.181 10 I CA -0.096 61.191 61.300 -0.022 0.000 1.430 10 I CB 0.188 38.189 38.000 0.002 0.000 1.367 10 I HN 0.172 nan 8.210 nan 0.000 0.577 11 L N 6.661 127.873 121.223 -0.018 0.000 2.295 11 L HA 0.249 4.589 4.340 0.000 0.000 0.285 11 L C 1.051 177.912 176.870 -0.016 0.000 1.035 11 L CA -0.841 53.987 54.840 -0.021 0.000 0.806 11 L CB 1.441 43.486 42.059 -0.023 0.000 1.214 11 L HN 0.501 nan 8.230 nan 0.000 0.426 12 K N 1.574 121.964 120.400 -0.017 0.000 1.967 12 K HA -0.100 4.220 4.320 0.000 0.000 0.212 12 K C 0.939 177.531 176.600 -0.014 0.000 1.044 12 K CA 1.087 57.366 56.287 -0.014 0.000 0.942 12 K CB -0.273 32.218 32.500 -0.015 0.000 0.726 12 K HN 0.632 nan 8.250 nan 0.000 0.440 13 E N 1.330 121.521 120.200 -0.016 0.000 4.126 13 E HA 0.071 4.421 4.350 0.000 0.000 0.314 13 E C -0.620 175.968 176.600 -0.021 0.000 1.438 13 E CA -0.358 56.032 56.400 -0.016 0.000 1.682 13 E CB -0.527 29.164 29.700 -0.015 0.000 1.454 13 E HN 0.075 nan 8.360 nan 0.000 0.810 14 N N 0.237 118.923 118.700 -0.023 0.000 2.421 14 N HA 0.380 5.120 4.740 0.000 0.000 0.285 14 N C -2.546 172.944 175.510 -0.034 0.000 1.027 14 N CA -1.578 51.453 53.050 -0.032 0.000 0.918 14 N CB 0.966 39.435 38.487 -0.030 0.000 1.152 14 N HN 0.226 nan 8.380 nan 0.000 0.485 15 P HA 0.062 nan 4.420 nan 0.000 0.267 15 P C -0.027 177.249 177.300 -0.040 0.000 1.209 15 P CA -0.055 63.017 63.100 -0.046 0.000 0.763 15 P CB 0.699 32.358 31.700 -0.067 0.000 0.816 16 K N 2.217 122.605 120.400 -0.019 0.000 2.280 16 K HA -0.138 4.182 4.320 0.000 0.000 0.202 16 K C 1.354 177.957 176.600 0.006 0.000 1.047 16 K CA 1.013 57.296 56.287 -0.006 0.000 0.942 16 K CB 0.028 32.528 32.500 -0.001 0.000 0.739 16 K HN 0.555 nan 8.250 nan 0.000 0.457 17 E N 0.333 120.536 120.200 0.005 0.000 2.335 17 E HA 0.095 4.445 4.350 0.000 0.000 0.191 17 E C -0.741 175.896 176.600 0.062 0.000 1.077 17 E CA -0.127 56.295 56.400 0.036 0.000 1.010 17 E CB 0.456 30.183 29.700 0.044 0.000 1.141 17 E HN 0.090 nan 8.360 nan 0.000 0.452 18 A N 1.366 124.192 122.820 0.010 0.000 2.545 18 A HA 0.311 4.631 4.320 0.000 0.000 0.300 18 A C 0.639 178.271 177.584 0.081 0.000 1.252 18 A CA -0.707 51.326 52.037 -0.006 0.000 0.753 18 A CB 0.705 19.473 19.000 -0.387 0.000 1.144 18 A HN 0.117 nan 8.150 nan 0.000 0.457 19 E N 1.786 122.111 120.200 0.209 0.000 2.006 19 E HA -0.112 4.238 4.350 0.000 0.000 0.192 19 E C 0.842 177.512 176.600 0.118 0.000 0.993 19 E CA 1.268 57.779 56.400 0.185 0.000 0.808 19 E CB -0.413 29.471 29.700 0.308 0.000 0.764 19 E HN 0.885 nan 8.360 nan 0.000 0.449 20 I N -0.881 119.763 120.570 0.123 0.000 2.945 20 I HA 0.022 4.192 4.170 0.000 0.000 0.292 20 I C 1.627 177.757 176.117 0.022 0.000 1.093 20 I CA -0.413 60.882 61.300 -0.009 0.000 1.336 20 I CB 0.818 38.719 38.000 -0.165 0.000 1.435 20 I HN -0.174 nan 8.210 nan 0.000 0.593 21 V N 2.295 122.199 119.914 -0.017 0.000 2.346 21 V HA -0.188 3.932 4.120 0.000 0.000 0.244 21 V C 2.555 178.643 176.094 -0.010 0.000 1.037 21 V CA 2.269 64.568 62.300 -0.002 0.000 1.029 21 V CB -0.231 31.614 31.823 0.036 0.000 0.663 21 V HN 1.131 nan 8.190 nan 0.000 0.454 22 S N -0.296 115.376 115.700 -0.047 0.000 2.368 22 S HA -0.430 4.040 4.470 0.000 0.000 0.226 22 S C 2.107 176.737 174.600 0.049 0.000 1.044 22 S CA 2.421 60.598 58.200 -0.037 0.000 1.062 22 S CB -1.483 61.678 63.200 -0.065 0.000 0.931 22 S HN 0.883 nan 8.310 nan 0.000 0.440 23 H N 2.826 121.876 119.070 -0.034 0.000 2.290 23 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 23 H C 2.744 178.066 175.328 -0.010 0.000 1.087 23 H CA 1.825 57.863 56.048 -0.017 0.000 1.291 23 H CB -0.223 29.561 29.762 0.037 0.000 1.369 23 H HN 0.616 nan 8.280 nan 0.000 0.492 24 R N 0.833 121.276 120.500 -0.096 0.000 2.096 24 R HA -0.104 4.236 4.340 0.000 0.000 0.235 24 R C 2.319 178.570 176.300 -0.083 0.000 1.127 24 R CA 1.405 57.407 56.100 -0.163 0.000 0.968 24 R CB -0.645 29.596 30.300 -0.099 0.000 0.861 24 R HN 0.370 nan 8.270 nan 0.000 0.440 25 L N 0.779 121.979 121.223 -0.038 0.000 1.976 25 L HA -0.149 4.192 4.340 0.000 0.000 0.209 25 L C 2.936 179.804 176.870 -0.003 0.000 1.071 25 L CA 1.719 56.545 54.840 -0.024 0.000 0.746 25 L CB -0.457 41.581 42.059 -0.034 0.000 0.890 25 L HN 0.232 nan 8.230 nan 0.000 0.432 26 M N -0.646 118.965 119.600 0.018 0.000 2.192 26 M HA -0.299 4.181 4.480 0.000 0.000 0.256 26 M C 2.176 178.500 176.300 0.040 0.000 1.076 26 M CA 1.807 57.142 55.300 0.058 0.000 1.075 26 M CB -0.443 32.196 32.600 0.066 0.000 1.368 26 M HN 0.312 nan 8.290 nan 0.000 0.406 27 L N -1.407 119.811 121.223 -0.007 0.000 2.145 27 L HA -0.087 4.253 4.340 0.000 0.000 0.201 27 L C 2.575 179.439 176.870 -0.011 0.000 1.075 27 L CA 0.674 55.502 54.840 -0.019 0.000 0.773 27 L CB -0.482 41.523 42.059 -0.089 0.000 0.936 27 L HN 0.171 nan 8.230 nan 0.000 0.451 28 R N 0.375 120.862 120.500 -0.020 0.000 2.112 28 R HA -0.206 4.134 4.340 0.000 0.000 0.242 28 R C 2.007 178.318 176.300 0.019 0.000 1.137 28 R CA 1.730 57.826 56.100 -0.007 0.000 0.944 28 R CB -0.569 29.724 30.300 -0.011 0.000 0.857 28 R HN 0.341 nan 8.270 nan 0.000 0.435 29 A N 0.058 122.904 122.820 0.043 0.000 2.255 29 A HA 0.126 4.446 4.320 0.000 0.000 0.206 29 A C 1.290 178.939 177.584 0.108 0.000 1.193 29 A CA 0.871 52.961 52.037 0.088 0.000 0.794 29 A CB -0.518 18.554 19.000 0.120 0.000 0.794 29 A HN 0.575 nan 8.150 nan 0.000 0.481 30 G N -1.370 107.468 108.800 0.063 0.000 2.179 30 G HA2 -0.350 3.610 3.960 0.000 0.000 0.257 30 G HA3 -0.350 3.610 3.960 0.000 0.000 0.257 30 G C 0.714 175.668 174.900 0.091 0.000 1.010 30 G CA 0.784 45.911 45.100 0.044 0.000 0.736 30 G HN 0.488 nan 8.290 nan 0.000 0.513 31 M N -1.552 118.121 119.600 0.122 0.000 2.514 31 M HA 0.359 4.839 4.480 0.000 0.000 0.258 31 M C 0.469 176.840 176.300 0.118 0.000 1.119 31 M CA 0.779 56.182 55.300 0.172 0.000 1.111 31 M CB 0.312 33.043 32.600 0.219 0.000 1.390 31 M HN 0.184 nan 8.290 nan 0.000 0.475 32 L N -0.342 120.915 121.223 0.056 0.000 2.472 32 L HA 0.535 4.875 4.340 0.000 0.000 0.260 32 L C -1.178 175.735 176.870 0.072 0.000 0.963 32 L CA -0.289 54.546 54.840 -0.009 0.000 0.829 32 L CB 2.269 44.261 42.059 -0.112 0.000 1.348 32 L HN 0.067 nan 8.230 nan 0.000 0.408 33 R N 1.832 122.395 120.500 0.105 0.000 2.628 33 R HA 0.416 4.756 4.340 0.000 0.000 0.288 33 R C -1.015 175.374 176.300 0.148 0.000 0.980 33 R CA -0.598 55.578 56.100 0.126 0.000 0.891 33 R CB 2.047 32.391 30.300 0.073 0.000 1.188 33 R HN 0.763 nan 8.270 nan 0.000 0.450 34 Q N 2.813 122.646 119.800 0.054 0.000 2.293 34 Q HA 0.060 4.400 4.340 0.000 0.000 0.263 34 Q C -0.221 175.641 176.000 -0.230 0.000 1.002 34 Q CA 0.094 55.690 55.803 -0.346 0.000 0.910 34 Q CB 1.188 29.782 28.738 -0.240 0.000 1.185 34 Q HN 0.555 nan 8.270 nan 0.000 0.401 35 E N 2.478 122.506 120.200 -0.286 0.000 2.340 35 E HA 0.274 4.624 4.350 0.000 0.000 0.198 35 E C -0.490 176.018 176.600 -0.153 0.000 0.961 35 E CA 0.649 56.954 56.400 -0.159 0.000 0.905 35 E CB 1.072 30.704 29.700 -0.114 0.000 0.884 35 E HN 0.635 nan 8.360 nan 0.000 0.491 36 A N 0.243 122.933 122.820 -0.215 0.000 2.610 36 A HA 0.676 4.996 4.320 0.000 0.000 0.291 36 A C -1.048 176.416 177.584 -0.201 0.000 1.086 36 A CA -0.263 51.681 52.037 -0.154 0.000 0.677 36 A CB 0.875 19.820 19.000 -0.091 0.000 1.278 36 A HN 0.023 nan 8.150 nan 0.000 0.414 37 A N -0.082 122.663 122.820 -0.126 0.000 2.583 37 A HA 0.443 4.763 4.320 0.000 0.000 0.249 37 A C 1.794 179.306 177.584 -0.120 0.000 1.035 37 A CA 1.519 53.488 52.037 -0.114 0.000 0.777 37 A CB -1.089 17.873 19.000 -0.064 0.000 0.942 37 A HN 2.869 nan 8.150 nan 0.000 0.516 38 G N 1.619 110.345 108.800 -0.124 0.000 2.196 38 G HA2 -0.272 3.688 3.960 0.000 0.000 0.268 38 G HA3 -0.272 3.688 3.960 0.000 0.000 0.268 38 G C 0.146 175.051 174.900 0.008 0.000 0.975 38 G CA 0.790 45.888 45.100 -0.003 0.000 0.648 38 G HN 1.017 nan 8.290 nan 0.000 0.538 39 I N -0.161 120.284 120.570 -0.209 0.000 2.378 39 I HA 0.619 4.789 4.170 0.000 0.000 0.291 39 I C -0.302 175.578 176.117 -0.395 0.000 0.992 39 I CA -1.174 60.056 61.300 -0.118 0.000 1.154 39 I CB 1.322 39.295 38.000 -0.044 0.000 1.315 39 I HN 0.001 nan 8.210 nan 0.000 0.448 40 Y N 3.582 123.873 120.300 -0.014 0.000 2.536 40 Y HA 0.725 5.275 4.550 0.000 0.000 0.347 40 Y C 0.143 175.955 175.900 -0.146 0.000 1.000 40 Y CA -0.969 57.044 58.100 -0.145 0.000 1.051 40 Y CB 2.112 40.355 38.460 -0.361 0.000 1.259 40 Y HN 0.564 nan 8.280 nan 0.000 0.468 41 A N 1.383 124.204 122.820 0.002 0.000 2.304 41 A HA 0.603 4.923 4.320 0.000 0.000 0.323 41 A C -1.912 175.654 177.584 -0.030 0.000 1.195 41 A CA -0.616 51.453 52.037 0.053 0.000 0.826 41 A CB 0.212 19.241 19.000 0.049 0.000 1.184 41 A HN 0.734 nan 8.150 nan 0.000 0.496 42 W N 3.372 124.757 121.300 0.143 0.000 2.332 42 W HA 0.510 5.170 4.660 -0.000 0.000 0.306 42 W C 0.014 176.610 176.519 0.130 0.000 1.149 42 W CA -0.329 57.123 57.345 0.177 0.000 1.271 42 W CB 0.456 30.066 29.460 0.251 0.000 1.243 42 W HN 0.469 nan 8.180 nan 0.000 0.459 43 L N 5.805 127.194 121.223 0.277 0.000 2.472 43 L HA 0.101 4.441 4.340 0.000 0.000 0.260 43 L C -0.912 176.105 176.870 0.246 0.000 1.209 43 L CA -1.570 53.410 54.840 0.234 0.000 0.817 43 L CB 0.269 42.448 42.059 0.199 0.000 1.106 43 L HN 0.177 nan 8.230 nan 0.000 0.479 44 P HA -0.228 nan 4.420 nan 0.000 0.216 44 P C 1.565 179.037 177.300 0.286 0.000 1.157 44 P CA 1.044 64.229 63.100 0.142 0.000 0.880 44 P CB 0.142 31.738 31.700 -0.174 0.000 0.791 45 L N -0.283 121.108 121.223 0.281 0.000 2.012 45 L HA -0.082 4.258 4.340 0.000 0.000 0.210 45 L C 2.308 179.364 176.870 0.310 0.000 1.073 45 L CA 2.494 57.575 54.840 0.402 0.000 0.748 45 L CB -1.666 40.651 42.059 0.430 0.000 0.891 45 L HN -0.023 nan 8.230 nan 0.000 0.431 46 G N -2.581 106.423 108.800 0.339 0.000 2.443 46 G HA2 -0.337 3.623 3.960 0.000 0.000 0.219 46 G HA3 -0.337 3.623 3.960 0.000 0.000 0.219 46 G C 1.503 176.648 174.900 0.409 0.000 1.131 46 G CA 0.912 46.253 45.100 0.402 0.000 0.775 46 G HN 0.596 nan 8.290 nan 0.000 0.547 47 H N 0.379 119.615 119.070 0.276 0.000 2.389 47 H HA 0.105 4.661 4.556 0.000 0.000 0.299 47 H C 2.755 178.098 175.328 0.026 0.000 1.081 47 H CA 1.173 57.311 56.048 0.149 0.000 1.345 47 H CB 0.056 29.913 29.762 0.159 0.000 1.393 47 H HN 0.181 nan 8.280 nan 0.000 0.520 48 R N -0.407 120.116 120.500 0.038 0.000 2.091 48 R HA -0.098 4.242 4.340 0.000 0.000 0.238 48 R C 2.420 178.579 176.300 -0.236 0.000 1.136 48 R CA 1.412 57.428 56.100 -0.140 0.000 0.959 48 R CB -0.575 29.614 30.300 -0.184 0.000 0.856 48 R HN 0.238 nan 8.270 nan 0.000 0.437 49 V N 0.320 120.114 119.914 -0.200 0.000 2.283 49 V HA -0.174 3.946 4.120 0.000 0.000 0.243 49 V C 2.127 178.069 176.094 -0.254 0.000 1.039 49 V CA 1.438 63.551 62.300 -0.311 0.000 1.016 49 V CB -0.600 30.983 31.823 -0.400 0.000 0.650 49 V HN 0.208 nan 8.190 nan 0.000 0.449 50 L N 0.239 121.347 121.223 -0.191 0.000 1.991 50 L HA -0.250 4.090 4.340 0.000 0.000 0.221 50 L C 2.590 179.270 176.870 -0.317 0.000 1.079 50 L CA 2.105 56.778 54.840 -0.279 0.000 0.778 50 L CB -0.621 41.182 42.059 -0.426 0.000 0.893 50 L HN 0.161 nan 8.230 nan 0.000 0.437 51 K N -0.161 120.008 120.400 -0.384 0.000 2.074 51 K HA -0.195 4.125 4.320 0.000 0.000 0.209 51 K C 2.060 178.516 176.600 -0.241 0.000 1.048 51 K CA 1.635 57.722 56.287 -0.334 0.000 0.926 51 K CB -0.321 31.950 32.500 -0.383 0.000 0.713 51 K HN 0.479 nan 8.250 nan 0.000 0.444 52 K N 0.319 120.576 120.400 -0.240 0.000 2.057 52 K HA -0.063 4.257 4.320 0.000 0.000 0.206 52 K C 2.372 178.863 176.600 -0.181 0.000 1.050 52 K CA 0.910 57.077 56.287 -0.201 0.000 0.935 52 K CB -0.279 32.089 32.500 -0.219 0.000 0.715 52 K HN 0.080 nan 8.250 nan 0.000 0.439 53 I N 1.751 122.206 120.570 -0.193 0.000 2.127 53 I HA -0.292 3.878 4.170 0.000 0.000 0.241 53 I C 2.506 178.523 176.117 -0.167 0.000 1.075 53 I CA 1.423 62.627 61.300 -0.161 0.000 1.334 53 I CB -0.285 37.632 38.000 -0.139 0.000 1.040 53 I HN 0.214 nan 8.210 nan 0.000 0.405 54 E N 0.128 120.216 120.200 -0.187 0.000 2.082 54 E HA -0.404 3.946 4.350 0.000 0.000 0.215 54 E C 2.158 178.675 176.600 -0.138 0.000 1.048 54 E CA 2.330 58.626 56.400 -0.172 0.000 0.869 54 E CB -0.230 29.359 29.700 -0.186 0.000 0.773 54 E HN 0.382 nan 8.360 nan 0.000 0.466 55 Q N 0.655 120.375 119.800 -0.133 0.000 2.181 55 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 55 Q C 1.929 177.861 176.000 -0.113 0.000 0.980 55 Q CA 1.369 57.108 55.803 -0.106 0.000 0.862 55 Q CB -0.184 28.493 28.738 -0.102 0.000 0.905 55 Q HN 0.375 nan 8.270 nan 0.000 0.429 56 I N -0.847 119.643 120.570 -0.134 0.000 2.252 56 I HA -0.230 3.940 4.170 0.000 0.000 0.245 56 I C 2.011 178.012 176.117 -0.193 0.000 1.102 56 I CA 0.836 62.048 61.300 -0.146 0.000 1.385 56 I CB -0.457 37.457 38.000 -0.142 0.000 1.064 56 I HN 0.102 nan 8.210 nan 0.000 0.414 57 V N 1.048 120.831 119.914 -0.219 0.000 2.255 57 V HA -0.318 3.802 4.120 0.000 0.000 0.247 57 V C 2.699 178.640 176.094 -0.255 0.000 1.051 57 V CA 2.076 64.206 62.300 -0.284 0.000 1.018 57 V CB -0.818 30.848 31.823 -0.263 0.000 0.641 57 V HN 0.423 nan 8.190 nan 0.000 0.445 58 R N -0.119 120.289 120.500 -0.153 0.000 2.096 58 R HA -0.255 4.085 4.340 0.000 0.000 0.240 58 R C 2.319 178.542 176.300 -0.129 0.000 1.139 58 R CA 2.377 58.431 56.100 -0.075 0.000 0.952 58 R CB -0.262 30.051 30.300 0.021 0.000 0.854 58 R HN 0.641 nan 8.270 nan 0.000 0.436 59 E N -0.438 119.687 120.200 -0.125 0.000 2.077 59 E HA -0.167 4.183 4.350 0.000 0.000 0.193 59 E C 1.979 178.490 176.600 -0.148 0.000 0.989 59 E CA 1.092 57.427 56.400 -0.108 0.000 0.800 59 E CB 0.092 29.738 29.700 -0.089 0.000 0.746 59 E HN 0.335 nan 8.360 nan 0.000 0.452 60 E N 0.386 120.467 120.200 -0.197 0.000 2.208 60 E HA -0.122 4.228 4.350 0.000 0.000 0.193 60 E C 2.064 178.484 176.600 -0.299 0.000 0.988 60 E CA 0.554 56.825 56.400 -0.215 0.000 0.828 60 E CB 0.050 29.613 29.700 -0.229 0.000 0.763 60 E HN 0.242 nan 8.360 nan 0.000 0.478 61 Q N 0.810 120.385 119.800 -0.375 0.000 2.046 61 Q HA -0.087 4.253 4.340 0.000 0.000 0.200 61 Q C 1.814 177.583 176.000 -0.386 0.000 0.975 61 Q CA 0.952 56.447 55.803 -0.513 0.000 0.836 61 Q CB -0.375 27.780 28.738 -0.973 0.000 0.896 61 Q HN 0.257 nan 8.270 nan 0.000 0.428 62 N N 0.608 119.161 118.700 -0.246 0.000 2.166 62 N HA -0.154 4.586 4.740 0.000 0.000 0.186 62 N C 1.684 177.100 175.510 -0.156 0.000 1.019 62 N CA 0.861 53.844 53.050 -0.111 0.000 0.856 62 N CB -0.394 38.079 38.487 -0.024 0.000 0.993 62 N HN 0.224 nan 8.380 nan 0.000 0.426 63 R N 0.807 121.195 120.500 -0.187 0.000 2.120 63 R HA 0.033 4.373 4.340 0.000 0.000 0.234 63 R C 1.559 177.597 176.300 -0.436 0.000 1.123 63 R CA 1.192 57.181 56.100 -0.185 0.000 0.975 63 R CB -0.134 30.111 30.300 -0.092 0.000 0.866 63 R HN 0.193 nan 8.270 nan 0.000 0.446 64 A N -0.522 121.910 122.820 -0.646 0.000 2.209 64 A HA 0.135 4.455 4.320 0.000 0.000 0.212 64 A C 1.378 178.656 177.584 -0.510 0.000 1.158 64 A CA 1.013 52.446 52.037 -1.006 0.000 0.742 64 A CB -0.175 18.339 19.000 -0.811 0.000 0.790 64 A HN 0.588 nan 8.150 nan 0.000 0.472 65 G N -2.361 106.264 108.800 -0.292 0.000 2.176 65 G HA2 0.107 4.067 3.960 0.000 0.000 0.232 65 G HA3 0.107 4.067 3.960 0.000 0.000 0.232 65 G C 0.438 175.303 174.900 -0.058 0.000 0.986 65 G CA 0.243 45.263 45.100 -0.134 0.000 0.643 65 G HN 1.557 nan 8.290 nan 0.000 0.522 66 A N -0.184 122.589 122.820 -0.080 0.000 2.386 66 A HA 0.723 5.043 4.320 0.000 0.000 0.248 66 A C 0.331 178.052 177.584 0.227 0.000 1.082 66 A CA 0.222 52.295 52.037 0.060 0.000 0.789 66 A CB 0.377 19.358 19.000 -0.033 0.000 1.025 66 A HN 0.808 nan 8.150 nan 0.000 0.490 67 I N 0.823 121.571 120.570 0.296 0.000 2.404 67 I HA 0.260 4.430 4.170 0.000 0.000 0.293 67 I C 0.228 176.367 176.117 0.038 0.000 0.992 67 I CA -0.260 61.157 61.300 0.194 0.000 1.149 67 I CB 1.824 39.883 38.000 0.098 0.000 1.315 67 I HN 0.851 nan 8.210 nan 0.000 0.446 68 E N 7.137 127.221 120.200 -0.193 0.000 2.200 68 E HA 0.517 4.867 4.350 0.000 0.000 0.283 68 E C -1.306 175.115 176.600 -0.298 0.000 1.015 68 E CA -0.531 55.467 56.400 -0.669 0.000 0.819 68 E CB 0.868 30.196 29.700 -0.620 0.000 1.081 68 E HN 0.468 nan 8.360 nan 0.000 0.397 69 L N 2.378 123.453 121.223 -0.247 0.000 2.177 69 L HA 0.738 5.078 4.340 0.000 0.000 0.255 69 L C -1.339 175.516 176.870 -0.026 0.000 1.065 69 L CA -1.366 53.414 54.840 -0.099 0.000 0.982 69 L CB 0.419 42.444 42.059 -0.058 0.000 1.559 69 L HN 0.524 nan 8.230 nan 0.000 0.492 70 L N 0.205 121.451 121.223 0.038 0.000 2.476 70 L HA 0.674 5.014 4.340 0.000 0.000 0.269 70 L C -1.141 175.831 176.870 0.170 0.000 0.965 70 L CA -0.195 54.746 54.840 0.168 0.000 0.845 70 L CB 1.839 43.961 42.059 0.105 0.000 1.259 70 L HN 0.664 nan 8.230 nan 0.000 0.403 71 M N 6.396 126.172 119.600 0.294 0.000 2.342 71 M HA 0.525 5.005 4.480 0.000 0.000 0.332 71 M C -2.136 174.279 176.300 0.192 0.000 1.166 71 M CA -1.625 53.754 55.300 0.132 0.000 1.086 71 M CB 1.364 33.928 32.600 -0.059 0.000 1.541 71 M HN 0.459 nan 8.290 nan 0.000 0.462 72 P HA 0.134 nan 4.420 nan 0.000 0.274 72 P C 0.002 177.319 177.300 0.029 0.000 1.256 72 P CA -0.223 62.910 63.100 0.055 0.000 0.795 72 P CB 0.298 32.009 31.700 0.018 0.000 1.038 73 T N -1.558 112.951 114.554 -0.075 0.000 2.809 73 T HA 0.038 4.388 4.350 0.000 0.000 0.260 73 T C 1.073 175.561 174.700 -0.353 0.000 1.039 73 T CA 0.632 62.575 62.100 -0.262 0.000 1.141 73 T CB -0.731 67.834 68.868 -0.505 0.000 0.869 73 T HN 0.201 nan 8.240 nan 0.000 0.437 74 L N 2.318 123.372 121.223 -0.282 0.000 2.305 74 L HA 0.415 4.755 4.340 0.000 0.000 0.281 74 L C 0.126 176.965 176.870 -0.053 0.000 1.085 74 L CA -0.540 54.184 54.840 -0.193 0.000 0.813 74 L CB 0.894 42.860 42.059 -0.154 0.000 1.157 74 L HN 0.328 nan 8.230 nan 0.000 0.436 75 Q N 3.130 122.933 119.800 0.005 0.000 2.416 75 Q HA 0.614 4.954 4.340 0.000 0.000 0.279 75 Q C -1.112 174.951 176.000 0.105 0.000 1.101 75 Q CA -1.017 54.847 55.803 0.103 0.000 0.830 75 Q CB 2.800 31.690 28.738 0.252 0.000 1.402 75 Q HN 0.490 nan 8.270 nan 0.000 0.445 76 L N 1.266 122.576 121.223 0.146 0.000 2.305 76 L HA 0.273 4.613 4.340 0.000 0.000 0.281 76 L C 1.202 178.209 176.870 0.228 0.000 1.085 76 L CA -0.294 54.628 54.840 0.136 0.000 0.813 76 L CB 0.971 43.091 42.059 0.102 0.000 1.157 76 L HN 0.930 nan 8.230 nan 0.000 0.436 77 A N 2.582 125.510 122.820 0.180 0.000 1.915 77 A HA -0.299 4.021 4.320 0.000 0.000 0.220 77 A C 1.661 179.414 177.584 0.281 0.000 1.198 77 A CA 2.494 54.684 52.037 0.255 0.000 0.647 77 A CB -0.613 18.506 19.000 0.198 0.000 0.825 77 A HN 0.937 nan 8.150 nan 0.000 0.456 78 D N -0.437 120.050 120.400 0.144 0.000 2.126 78 D HA -0.193 4.447 4.640 0.000 0.000 0.190 78 D C 1.660 178.038 176.300 0.129 0.000 1.001 78 D CA 1.363 55.407 54.000 0.073 0.000 0.841 78 D CB -0.525 40.298 40.800 0.038 0.000 0.949 78 D HN 0.298 nan 8.370 nan 0.000 0.446 79 L N -0.419 120.908 121.223 0.173 0.000 2.064 79 L HA -0.221 4.119 4.340 0.000 0.000 0.216 79 L C 1.909 178.813 176.870 0.056 0.000 1.077 79 L CA 1.739 56.634 54.840 0.092 0.000 0.766 79 L CB -0.584 41.531 42.059 0.094 0.000 0.890 79 L HN 0.242 nan 8.230 nan 0.000 0.435 80 W N -0.639 120.732 121.300 0.118 0.000 2.388 80 W HA -0.072 4.588 4.660 -0.000 0.000 0.294 80 W C 2.695 179.322 176.519 0.180 0.000 1.212 80 W CA 0.907 58.369 57.345 0.194 0.000 1.271 80 W CB -0.451 29.198 29.460 0.316 0.000 1.126 80 W HN 0.030 nan 8.180 nan 0.000 0.535 81 R N 0.292 120.948 120.500 0.259 0.000 2.080 81 R HA -0.207 4.133 4.340 0.000 0.000 0.236 81 R C 1.925 178.256 176.300 0.052 0.000 1.137 81 R CA 1.818 57.955 56.100 0.061 0.000 0.943 81 R CB -0.941 29.287 30.300 -0.119 0.000 0.846 81 R HN 0.265 nan 8.270 nan 0.000 0.431 82 E N 0.833 121.051 120.200 0.031 0.000 2.187 82 E HA -0.234 4.116 4.350 0.000 0.000 0.199 82 E C 1.758 178.352 176.600 -0.010 0.000 1.004 82 E CA 2.002 58.401 56.400 -0.001 0.000 0.813 82 E CB 0.078 29.770 29.700 -0.013 0.000 0.736 82 E HN 0.387 nan 8.360 nan 0.000 0.468 83 S N -1.828 113.866 115.700 -0.009 0.000 2.483 83 S HA 0.199 4.669 4.470 0.000 0.000 0.221 83 S C 1.483 176.076 174.600 -0.011 0.000 1.030 83 S CA 0.441 58.622 58.200 -0.032 0.000 0.925 83 S CB 0.677 63.840 63.200 -0.061 0.000 0.795 83 S HN 0.514 nan 8.310 nan 0.000 0.511 84 G N 1.550 110.390 108.800 0.067 0.000 2.171 84 G HA2 -0.196 3.764 3.960 0.000 0.000 0.238 84 G HA3 -0.196 3.764 3.960 0.000 0.000 0.238 84 G C 0.486 175.461 174.900 0.125 0.000 1.039 84 G CA 0.159 45.315 45.100 0.094 0.000 0.759 84 G HN 0.467 nan 8.290 nan 0.000 0.501 85 R N -1.189 119.444 120.500 0.222 0.000 2.472 85 R HA 0.198 4.538 4.340 0.000 0.000 0.279 85 R C 1.655 178.268 176.300 0.521 0.000 0.953 85 R CA -0.078 56.210 56.100 0.314 0.000 1.088 85 R CB 0.048 30.536 30.300 0.314 0.000 1.197 85 R HN 0.458 nan 8.270 nan 0.000 0.536 86 Y N 2.040 122.551 120.300 0.351 0.000 2.102 86 Y HA -0.270 4.280 4.550 0.000 0.000 0.280 86 Y C 1.341 177.361 175.900 0.200 0.000 1.178 86 Y CA 1.878 60.172 58.100 0.323 0.000 1.146 86 Y CB 0.151 38.737 38.460 0.210 0.000 0.968 86 Y HN -0.032 nan 8.280 nan 0.000 0.504 87 D N -0.599 119.839 120.400 0.062 0.000 2.350 87 D HA 0.111 4.751 4.640 0.000 0.000 0.213 87 D C 2.091 178.383 176.300 -0.013 0.000 1.031 87 D CA 0.805 54.772 54.000 -0.056 0.000 0.861 87 D CB -0.151 40.666 40.800 0.030 0.000 0.926 87 D HN 0.459 nan 8.370 nan 0.000 0.520 88 A N -0.045 122.811 122.820 0.059 0.000 2.024 88 A HA -0.203 4.117 4.320 0.000 0.000 0.220 88 A C 1.361 178.837 177.584 -0.180 0.000 1.164 88 A CA 1.107 53.126 52.037 -0.029 0.000 0.643 88 A CB -0.626 18.381 19.000 0.012 0.000 0.806 88 A HN 0.269 nan 8.150 nan 0.000 0.451 89 Y N -0.741 119.562 120.300 0.004 0.000 2.458 89 Y HA 0.346 4.896 4.550 -0.000 0.000 0.256 89 Y C 1.976 177.854 175.900 -0.037 0.000 1.159 89 Y CA -0.086 58.009 58.100 -0.009 0.000 1.261 89 Y CB -0.217 38.231 38.460 -0.020 0.000 1.119 89 Y HN 0.463 nan 8.280 nan 0.000 0.524 90 G N 2.217 111.031 108.800 0.024 0.000 2.684 90 G HA2 -0.368 3.592 3.960 0.000 0.000 0.332 90 G HA3 -0.368 3.592 3.960 0.000 0.000 0.332 90 G C -0.993 173.911 174.900 0.006 0.000 1.306 90 G CA 0.584 45.681 45.100 -0.004 0.000 1.002 90 G HN 0.303 nan 8.290 nan 0.000 0.545 91 P HA 0.129 nan 4.420 nan 0.000 0.241 91 P C 0.901 178.231 177.300 0.050 0.000 1.191 91 P CA 1.323 64.437 63.100 0.023 0.000 0.771 91 P CB -0.029 31.682 31.700 0.020 0.000 0.929 92 E N -0.811 119.439 120.200 0.084 0.000 2.494 92 E HA 0.108 4.458 4.350 0.000 0.000 0.193 92 E C 0.748 177.410 176.600 0.103 0.000 1.074 92 E CA 0.077 56.543 56.400 0.110 0.000 0.867 92 E CB -0.148 29.655 29.700 0.171 0.000 0.924 92 E HN 0.293 nan 8.360 nan 0.000 0.502 93 M N 1.699 121.335 119.600 0.059 0.000 2.129 93 M HA 0.166 4.646 4.480 0.000 0.000 0.348 93 M C -0.727 175.576 176.300 0.005 0.000 1.116 93 M CA -0.982 54.313 55.300 -0.009 0.000 1.022 93 M CB 1.111 33.639 32.600 -0.120 0.000 1.599 93 M HN 0.072 nan 8.290 nan 0.000 0.449 94 L N 5.791 127.043 121.223 0.048 0.000 2.385 94 L HA 0.185 4.525 4.340 0.000 0.000 0.281 94 L C -0.129 176.703 176.870 -0.064 0.000 1.106 94 L CA 0.809 55.634 54.840 -0.025 0.000 0.856 94 L CB -0.028 41.921 42.059 -0.183 0.000 1.186 94 L HN 0.541 nan 8.230 nan 0.000 0.453 95 R N 5.216 125.678 120.500 -0.063 0.000 2.343 95 R HA 0.636 4.976 4.340 0.000 0.000 0.320 95 R C -0.851 175.426 176.300 -0.039 0.000 0.956 95 R CA -0.428 55.637 56.100 -0.058 0.000 0.836 95 R CB 1.060 31.328 30.300 -0.053 0.000 1.151 95 R HN 0.592 nan 8.270 nan 0.000 0.450 96 I N 1.419 121.971 120.570 -0.030 0.000 2.910 96 I HA 0.672 4.842 4.170 0.000 0.000 0.310 96 I C -0.319 175.793 176.117 -0.007 0.000 1.043 96 I CA -1.122 60.163 61.300 -0.026 0.000 1.053 96 I CB 2.196 40.178 38.000 -0.031 0.000 1.242 96 I HN 0.544 nan 8.210 nan 0.000 0.452 97 A N 2.304 125.119 122.820 -0.009 0.000 2.393 97 A HA 0.657 4.977 4.320 0.000 0.000 0.306 97 A C -1.222 176.356 177.584 -0.011 0.000 1.050 97 A CA -0.673 51.364 52.037 0.001 0.000 0.724 97 A CB 1.190 20.194 19.000 0.006 0.000 1.248 97 A HN 0.749 nan 8.150 nan 0.000 0.424 98 D N 0.639 121.036 120.400 -0.005 0.000 2.511 98 D HA 0.197 4.837 4.640 0.000 0.000 0.276 98 D C 1.229 177.489 176.300 -0.066 0.000 1.220 98 D CA -0.533 53.449 54.000 -0.030 0.000 1.077 98 D CB 0.289 41.084 40.800 -0.007 0.000 1.126 98 D HN 0.568 nan 8.370 nan 0.000 0.583 99 R N -1.009 119.397 120.500 -0.156 0.000 2.328 99 R HA -0.103 4.237 4.340 0.000 0.000 0.207 99 R C 0.266 176.382 176.300 -0.308 0.000 1.056 99 R CA 0.908 56.863 56.100 -0.242 0.000 1.016 99 R CB -0.508 29.601 30.300 -0.319 0.000 0.872 99 R HN 0.435 nan 8.270 nan 0.000 0.471 100 H N 1.083 120.150 119.070 -0.005 0.000 2.542 100 H HA 0.264 4.820 4.556 0.000 0.000 0.283 100 H C -0.022 175.305 175.328 -0.002 0.000 1.059 100 H CA -0.176 55.870 56.048 -0.004 0.000 1.162 100 H CB 0.583 30.343 29.762 -0.004 0.000 1.539 100 H HN 0.176 nan 8.280 nan 0.000 0.543 101 K N 0.839 121.281 120.400 0.071 0.000 3.209 101 K HA -0.177 4.143 4.320 0.000 0.000 0.289 101 K C -0.052 176.581 176.600 0.054 0.000 1.191 101 K CA 0.439 56.755 56.287 0.049 0.000 0.851 101 K CB -0.881 31.645 32.500 0.042 0.000 1.242 101 K HN 0.312 nan 8.250 nan 0.000 0.480 102 R N 1.540 122.082 120.500 0.069 0.000 2.357 102 R HA 0.148 4.488 4.340 0.000 0.000 0.296 102 R C 0.030 176.357 176.300 0.045 0.000 1.052 102 R CA -0.356 55.778 56.100 0.056 0.000 0.988 102 R CB 0.644 30.983 30.300 0.065 0.000 1.025 102 R HN 0.203 nan 8.270 nan 0.000 0.469 103 E N 4.093 124.321 120.200 0.045 0.000 2.105 103 E HA 0.187 4.537 4.350 0.000 0.000 0.285 103 E C -0.221 176.411 176.600 0.053 0.000 1.055 103 E CA -0.149 56.282 56.400 0.052 0.000 0.843 103 E CB 0.876 30.623 29.700 0.079 0.000 1.067 103 E HN 0.244 nan 8.360 nan 0.000 0.398 104 L N 3.255 124.496 121.223 0.030 0.000 2.358 104 L HA 0.566 4.906 4.340 0.000 0.000 0.268 104 L C -0.332 176.531 176.870 -0.012 0.000 1.032 104 L CA -1.281 53.568 54.840 0.015 0.000 0.805 104 L CB 0.841 42.898 42.059 -0.002 0.000 1.253 104 L HN 0.491 nan 8.230 nan 0.000 0.452 105 L N -0.924 120.274 121.223 -0.042 0.000 2.434 105 L HA 0.477 4.817 4.340 0.000 0.000 0.260 105 L C -1.211 175.627 176.870 -0.055 0.000 0.983 105 L CA -0.552 54.236 54.840 -0.087 0.000 0.820 105 L CB 1.382 43.307 42.059 -0.222 0.000 1.361 105 L HN 0.344 nan 8.230 nan 0.000 0.410 106 Y N 1.532 121.744 120.300 -0.146 0.000 2.404 106 Y HA 0.598 5.148 4.550 -0.000 0.000 0.344 106 Y C 1.109 176.970 175.900 -0.063 0.000 0.995 106 Y CA -0.214 57.822 58.100 -0.107 0.000 1.201 106 Y CB 1.206 39.539 38.460 -0.211 0.000 1.151 106 Y HN 1.013 nan 8.280 nan 0.000 0.517 107 G N 7.988 116.877 108.800 0.147 0.000 2.254 107 G HA2 0.079 4.039 3.960 0.000 0.000 0.253 107 G HA3 0.079 4.039 3.960 0.000 0.000 0.253 107 G C -1.955 173.049 174.900 0.172 0.000 1.246 107 G CA -0.975 44.216 45.100 0.152 0.000 0.946 107 G HN 0.650 nan 8.290 nan 0.000 0.474 108 P HA 0.099 nan 4.420 nan 0.000 0.251 108 P C 0.536 177.851 177.300 0.025 0.000 1.223 108 P CA 0.584 63.616 63.100 -0.112 0.000 0.796 108 P CB 0.876 32.232 31.700 -0.573 0.000 1.068 109 T N -1.129 113.532 114.554 0.178 0.000 2.669 109 T HA 0.249 4.599 4.350 0.000 0.000 0.305 109 T C -1.295 173.596 174.700 0.317 0.000 1.838 109 T CA -0.483 61.792 62.100 0.293 0.000 0.978 109 T CB -0.080 68.973 68.868 0.309 0.000 1.851 109 T HN -0.220 nan 8.240 nan 0.000 0.503 110 N N 0.378 119.234 118.700 0.259 0.000 2.377 110 N HA 0.266 5.006 4.740 0.000 0.000 0.259 110 N C 0.656 175.927 175.510 -0.400 0.000 1.332 110 N CA -0.222 52.843 53.050 0.024 0.000 0.877 110 N CB 0.826 39.358 38.487 0.074 0.000 1.299 110 N HN 0.467 nan 8.380 nan 0.000 0.501 111 E N 0.869 120.794 120.200 -0.458 0.000 2.058 111 E HA -0.196 4.154 4.350 0.000 0.000 0.194 111 E C 1.222 177.372 176.600 -0.749 0.000 0.997 111 E CA 1.426 57.335 56.400 -0.818 0.000 0.801 111 E CB 0.146 29.126 29.700 -1.201 0.000 0.746 111 E HN 0.348 nan 8.360 nan 0.000 0.450 112 E N -0.067 119.740 120.200 -0.654 0.000 2.028 112 E HA -0.146 4.204 4.350 0.000 0.000 0.191 112 E C 2.003 178.423 176.600 -0.299 0.000 0.988 112 E CA 1.198 57.311 56.400 -0.478 0.000 0.799 112 E CB -0.228 29.092 29.700 -0.634 0.000 0.755 112 E HN 0.223 nan 8.360 nan 0.000 0.447 113 M N 0.086 119.532 119.600 -0.256 0.000 2.106 113 M HA -0.186 4.294 4.480 0.000 0.000 0.259 113 M C 1.977 178.200 176.300 -0.128 0.000 1.068 113 M CA 1.351 56.570 55.300 -0.135 0.000 1.100 113 M CB -0.032 32.523 32.600 -0.075 0.000 1.351 113 M HN 0.187 nan 8.290 nan 0.000 0.404 114 I N 0.125 120.556 120.570 -0.233 0.000 2.493 114 I HA -0.192 3.978 4.170 0.000 0.000 0.254 114 I C 1.894 178.048 176.117 0.061 0.000 1.160 114 I CA 1.593 62.814 61.300 -0.132 0.000 1.445 114 I CB -0.545 37.240 38.000 -0.359 0.000 1.086 114 I HN 0.315 nan 8.210 nan 0.000 0.433 115 T N 0.164 114.714 114.554 -0.007 0.000 2.812 115 T HA -0.135 4.215 4.350 0.000 0.000 0.264 115 T C 1.848 176.594 174.700 0.077 0.000 1.042 115 T CA 1.190 63.345 62.100 0.092 0.000 1.140 115 T CB -0.214 68.669 68.868 0.026 0.000 0.870 115 T HN 0.323 nan 8.240 nan 0.000 0.445 116 E N 1.060 121.261 120.200 0.002 0.000 2.097 116 E HA -0.121 4.229 4.350 0.000 0.000 0.196 116 E C 2.119 178.723 176.600 0.007 0.000 1.000 116 E CA 1.099 57.495 56.400 -0.006 0.000 0.804 116 E CB -0.283 29.400 29.700 -0.028 0.000 0.740 116 E HN 0.518 nan 8.360 nan 0.000 0.454 117 I N -0.169 120.429 120.570 0.047 0.000 2.353 117 I HA -0.212 3.958 4.170 0.000 0.000 0.248 117 I C 2.380 178.583 176.117 0.143 0.000 1.119 117 I CA 0.599 61.966 61.300 0.112 0.000 1.417 117 I CB -0.326 37.747 38.000 0.123 0.000 1.078 117 I HN 0.051 nan 8.210 nan 0.000 0.421 118 F N 2.699 122.596 119.950 -0.089 0.000 2.084 118 F HA -0.236 4.291 4.527 -0.000 0.000 0.296 118 F C 2.808 178.525 175.800 -0.140 0.000 1.111 118 F CA 1.654 59.518 58.000 -0.227 0.000 1.224 118 F CB -0.212 38.409 39.000 -0.631 0.000 0.991 118 F HN -0.080 nan 8.300 nan 0.000 0.471 119 R N 0.704 121.308 120.500 0.173 0.000 2.293 119 R HA -0.004 4.336 4.340 0.000 0.000 0.219 119 R C 1.780 178.007 176.300 -0.123 0.000 1.091 119 R CA 1.078 57.231 56.100 0.088 0.000 1.004 119 R CB -0.758 29.607 30.300 0.109 0.000 0.865 119 R HN 0.331 nan 8.270 nan 0.000 0.469 120 A N -0.069 122.603 122.820 -0.246 0.000 1.975 120 A HA 0.055 4.375 4.320 0.000 0.000 0.215 120 A C 0.869 178.108 177.584 -0.576 0.000 1.170 120 A CA 0.486 52.223 52.037 -0.499 0.000 0.656 120 A CB -0.080 18.421 19.000 -0.832 0.000 0.821 120 A HN 0.460 nan 8.150 nan 0.000 0.449 121 Y N -1.670 118.509 120.300 -0.202 0.000 2.572 121 Y HA 0.387 4.937 4.550 0.000 0.000 0.274 121 Y C 0.330 176.065 175.900 -0.276 0.000 1.135 121 Y CA -1.004 56.972 58.100 -0.206 0.000 1.230 121 Y CB 0.653 38.994 38.460 -0.198 0.000 1.293 121 Y HN -0.031 nan 8.280 nan 0.000 0.501 122 I N 2.095 122.473 120.570 -0.319 0.000 2.315 122 I HA 0.200 4.370 4.170 0.000 0.000 0.291 122 I C 0.445 176.368 176.117 -0.322 0.000 1.006 122 I CA -0.085 60.936 61.300 -0.465 0.000 1.265 122 I CB 1.572 38.983 38.000 -0.980 0.000 1.387 122 I HN 0.180 nan 8.210 nan 0.000 0.475 123 K N 2.689 123.001 120.400 -0.146 0.000 2.511 123 K HA 0.148 4.468 4.320 0.000 0.000 0.206 123 K C 0.495 177.110 176.600 0.025 0.000 1.333 123 K CA 0.229 56.491 56.287 -0.042 0.000 0.957 123 K CB 0.783 33.264 32.500 -0.031 0.000 1.172 123 K HN 0.477 nan 8.250 nan 0.000 0.547 124 S N 0.623 116.325 115.700 0.003 0.000 2.472 124 S HA 0.207 4.677 4.470 0.000 0.000 0.303 124 S C 0.931 175.565 174.600 0.056 0.000 1.099 124 S CA -0.708 57.513 58.200 0.036 0.000 1.077 124 S CB 0.592 63.762 63.200 -0.050 0.000 1.031 124 S HN 0.310 nan 8.310 nan 0.000 0.487 125 Y N 3.477 123.818 120.300 0.068 0.000 2.483 125 Y HA 0.138 4.688 4.550 -0.000 0.000 0.291 125 Y C 1.399 177.344 175.900 0.074 0.000 1.143 125 Y CA 1.090 59.244 58.100 0.090 0.000 1.289 125 Y CB -0.292 38.217 38.460 0.081 0.000 0.983 125 Y HN 0.594 nan 8.280 nan 0.000 0.556 126 K N 0.119 120.120 120.400 -0.665 0.000 2.555 126 K HA 0.015 4.335 4.320 0.000 0.000 0.193 126 K C 1.583 178.074 176.600 -0.181 0.000 1.032 126 K CA 0.675 56.660 56.287 -0.503 0.000 1.004 126 K CB 0.006 32.207 32.500 -0.499 0.000 0.804 126 K HN 0.245 nan 8.250 nan 0.000 0.496 127 S N 0.319 115.966 115.700 -0.088 0.000 2.540 127 S HA 0.236 4.706 4.470 0.000 0.000 0.218 127 S C 0.085 174.719 174.600 0.056 0.000 0.977 127 S CA -0.229 57.953 58.200 -0.029 0.000 0.918 127 S CB 0.281 63.447 63.200 -0.056 0.000 0.806 127 S HN 0.096 nan 8.310 nan 0.000 0.496 128 L N 2.458 123.742 121.223 0.101 0.000 2.333 128 L HA 0.576 4.916 4.340 0.000 0.000 0.269 128 L C -2.259 174.698 176.870 0.145 0.000 1.010 128 L CA -2.277 52.672 54.840 0.183 0.000 0.818 128 L CB 1.200 43.416 42.059 0.262 0.000 1.306 128 L HN 0.006 nan 8.230 nan 0.000 0.430 129 P HA 0.353 nan 4.420 nan 0.000 0.278 129 P C -1.294 176.129 177.300 0.204 0.000 1.238 129 P CA -0.417 62.798 63.100 0.192 0.000 0.794 129 P CB 1.851 33.637 31.700 0.143 0.000 0.955 130 L N 1.986 123.390 121.223 0.302 0.000 2.410 130 L HA 0.539 4.879 4.340 0.000 0.000 0.270 130 L C -1.059 176.055 176.870 0.406 0.000 0.983 130 L CA -0.438 54.592 54.840 0.316 0.000 0.822 130 L CB 1.899 44.157 42.059 0.333 0.000 1.285 130 L HN 0.459 nan 8.230 nan 0.000 0.409 131 N N 4.696 123.580 118.700 0.306 0.000 2.448 131 N HA 0.640 5.380 4.740 0.000 0.000 0.279 131 N C -1.849 173.867 175.510 0.342 0.000 1.025 131 N CA -0.560 52.672 53.050 0.303 0.000 0.898 131 N CB 1.081 39.648 38.487 0.134 0.000 1.303 131 N HN 0.631 nan 8.380 nan 0.000 0.495 132 L N 4.178 125.667 121.223 0.444 0.000 2.341 132 L HA 0.544 4.884 4.340 0.000 0.000 0.278 132 L C -0.936 176.204 176.870 0.450 0.000 1.005 132 L CA -1.061 54.014 54.840 0.391 0.000 0.818 132 L CB 0.968 43.240 42.059 0.356 0.000 1.259 132 L HN 0.604 nan 8.230 nan 0.000 0.418 133 Y N 0.909 121.337 120.300 0.213 0.000 2.581 133 Y HA 0.786 5.336 4.550 0.000 0.000 0.345 133 Y C -0.756 175.301 175.900 0.262 0.000 1.036 133 Y CA -1.018 57.209 58.100 0.212 0.000 1.042 133 Y CB 1.529 40.054 38.460 0.108 0.000 1.289 133 Y HN 0.693 nan 8.280 nan 0.000 0.471 134 H N 0.735 119.840 119.070 0.060 0.000 3.008 134 H HA 0.764 5.320 4.556 0.000 0.000 0.354 134 H C -2.111 173.260 175.328 0.072 0.000 1.252 134 H CA -1.491 54.515 56.048 -0.070 0.000 1.117 134 H CB 2.344 32.099 29.762 -0.012 0.000 1.857 134 H HN 0.765 nan 8.280 nan 0.000 0.547 135 I N 2.148 122.621 120.570 -0.162 0.000 2.382 135 I HA 0.291 4.461 4.170 0.000 0.000 0.286 135 I C -0.910 174.971 176.117 -0.393 0.000 1.002 135 I CA -0.270 60.882 61.300 -0.248 0.000 1.135 135 I CB 1.698 39.616 38.000 -0.136 0.000 1.288 135 I HN 0.600 nan 8.210 nan 0.000 0.448 136 Q N 5.533 125.037 119.800 -0.494 0.000 2.479 136 Q HA 0.316 4.656 4.340 0.000 0.000 0.276 136 Q C -2.197 173.628 176.000 -0.292 0.000 0.989 136 Q CA -0.600 54.971 55.803 -0.387 0.000 0.864 136 Q CB 1.258 29.680 28.738 -0.527 0.000 1.444 136 Q HN 0.395 nan 8.270 nan 0.000 0.388 137 W N 3.227 124.515 121.300 -0.021 0.000 2.446 137 W HA 0.439 5.099 4.660 0.000 0.000 0.316 137 W C 0.133 176.685 176.519 0.055 0.000 1.376 137 W CA -0.103 57.263 57.345 0.035 0.000 1.300 137 W CB 0.511 30.058 29.460 0.144 0.000 1.351 137 W HN 0.381 nan 8.180 nan 0.000 0.530 138 K N 2.241 122.601 120.400 -0.066 0.000 2.132 138 K HA 0.654 4.974 4.320 0.000 0.000 0.241 138 K C -1.321 175.129 176.600 -0.250 0.000 1.000 138 K CA -0.717 55.467 56.287 -0.172 0.000 0.911 138 K CB 0.810 33.020 32.500 -0.484 0.000 1.093 138 K HN 0.287 nan 8.250 nan 0.000 0.460 139 F N 0.382 120.174 119.950 -0.262 0.000 2.547 139 F HA 0.485 5.013 4.527 0.000 0.000 0.316 139 F C -0.937 174.775 175.800 -0.147 0.000 1.121 139 F CA -0.545 57.261 58.000 -0.322 0.000 0.911 139 F CB 1.538 40.153 39.000 -0.642 0.000 1.179 139 F HN 0.254 nan 8.300 nan 0.000 0.443 140 R N 3.408 123.618 120.500 -0.483 0.000 2.502 140 R HA 0.186 4.526 4.340 0.000 0.000 0.298 140 R C -1.674 174.414 176.300 -0.353 0.000 1.018 140 R CA -0.929 55.070 56.100 -0.168 0.000 0.899 140 R CB 1.514 31.870 30.300 0.094 0.000 1.181 140 R HN 0.444 nan 8.270 nan 0.000 0.444 141 D N 2.605 122.960 120.400 -0.076 0.000 2.416 141 D HA 0.008 4.648 4.640 0.000 0.000 0.240 141 D C -0.444 175.847 176.300 -0.015 0.000 1.250 141 D CA 0.249 54.250 54.000 0.002 0.000 0.967 141 D CB 0.381 41.288 40.800 0.177 0.000 1.059 141 D HN 0.341 nan 8.370 nan 0.000 0.512 142 E N 1.612 121.772 120.200 -0.067 0.000 2.343 142 E HA 0.032 4.382 4.350 0.000 0.000 0.269 142 E C 1.154 177.742 176.600 -0.020 0.000 1.047 142 E CA -0.499 55.885 56.400 -0.027 0.000 0.874 142 E CB 1.033 30.712 29.700 -0.035 0.000 1.033 142 E HN 0.304 nan 8.360 nan 0.000 0.409 143 Q N 2.177 121.972 119.800 -0.008 0.000 1.943 143 Q HA -0.207 4.133 4.340 0.000 0.000 0.213 143 Q C 0.002 175.985 176.000 -0.028 0.000 1.017 143 Q CA 1.887 57.683 55.803 -0.011 0.000 0.874 143 Q CB 0.085 28.817 28.738 -0.009 0.000 0.960 143 Q HN 0.313 nan 8.270 nan 0.000 0.417 144 R N 0.267 120.739 120.500 -0.047 0.000 2.422 144 R HA 0.326 4.666 4.340 0.000 0.000 0.307 144 R C -2.443 173.794 176.300 -0.104 0.000 1.004 144 R CA -1.650 54.408 56.100 -0.070 0.000 0.882 144 R CB 1.581 31.836 30.300 -0.075 0.000 1.164 144 R HN 0.119 nan 8.270 nan 0.000 0.489 145 P HA 0.095 nan 4.420 nan 0.000 0.264 145 P C -0.717 176.490 177.300 -0.156 0.000 1.236 145 P CA 0.053 63.094 63.100 -0.098 0.000 0.811 145 P CB 0.635 32.296 31.700 -0.064 0.000 0.840 146 R N 2.466 122.814 120.500 -0.253 0.000 2.854 146 R HA 0.550 4.890 4.340 0.000 0.000 0.271 146 R C -0.337 175.750 176.300 -0.356 0.000 0.996 146 R CA -0.802 54.995 56.100 -0.505 0.000 0.961 146 R CB 0.815 30.492 30.300 -1.039 0.000 1.182 146 R HN 0.252 nan 8.270 nan 0.000 0.479 147 F N 0.073 119.966 119.950 -0.095 0.000 2.965 147 F HA -0.252 4.275 4.527 0.000 0.000 0.287 147 F C 0.932 176.504 175.800 -0.381 0.000 0.790 147 F CA 1.144 59.052 58.000 -0.154 0.000 1.279 147 F CB -2.304 36.650 39.000 -0.076 0.000 1.409 147 F HN 1.033 nan 8.300 nan 0.000 0.446 148 G N 0.007 108.482 108.800 -0.541 0.000 2.557 148 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 148 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 148 G C 0.818 175.466 174.900 -0.419 0.000 1.162 148 G CA 1.343 45.953 45.100 -0.817 0.000 0.964 148 G HN 1.636 nan 8.290 nan 0.000 0.541 149 V N -0.707 118.981 119.914 -0.378 0.000 3.608 149 V HA 0.402 4.522 4.120 0.000 0.000 0.269 149 V C 2.528 178.604 176.094 -0.029 0.000 1.245 149 V CA 2.007 64.195 62.300 -0.186 0.000 1.138 149 V CB 0.008 31.757 31.823 -0.123 0.000 0.841 149 V HN 0.595 nan 8.190 nan 0.000 0.451 150 M N 0.355 119.934 119.600 -0.034 0.000 2.288 150 M HA 0.184 4.664 4.480 0.000 0.000 0.266 150 M C 1.412 177.708 176.300 -0.006 0.000 1.072 150 M CA 1.118 56.415 55.300 -0.004 0.000 1.132 150 M CB -0.256 32.358 32.600 0.023 0.000 1.386 150 M HN 0.339 nan 8.290 nan 0.000 0.432 151 R N 0.917 121.426 120.500 0.014 0.000 2.687 151 R HA 0.385 4.725 4.340 0.000 0.000 0.264 151 R C -0.367 175.933 176.300 0.000 0.000 1.715 151 R CA -0.265 55.830 56.100 -0.009 0.000 1.633 151 R CB 0.707 31.017 30.300 0.016 0.000 1.353 151 R HN 0.215 nan 8.270 nan 0.000 0.653 152 G N 0.080 108.909 108.800 0.050 0.000 2.568 152 G HA2 0.256 4.216 3.960 0.000 0.000 0.293 152 G HA3 0.256 4.216 3.960 0.000 0.000 0.293 152 G C 0.341 175.276 174.900 0.060 0.000 1.347 152 G CA -0.471 44.698 45.100 0.115 0.000 1.039 152 G HN 0.355 nan 8.290 nan 0.000 0.523 153 R N -1.064 119.405 120.500 -0.051 0.000 2.142 153 R HA 0.166 4.506 4.340 0.000 0.000 0.204 153 R C 0.559 176.512 176.300 -0.579 0.000 1.059 153 R CA 0.081 55.909 56.100 -0.453 0.000 1.055 153 R CB 0.315 30.202 30.300 -0.687 0.000 0.976 153 R HN 0.568 nan 8.270 nan 0.000 0.483 154 E N 1.217 121.341 120.200 -0.126 0.000 2.115 154 E HA 0.216 4.566 4.350 0.000 0.000 0.282 154 E C -1.201 175.698 176.600 0.497 0.000 0.987 154 E CA -0.480 56.018 56.400 0.164 0.000 0.797 154 E CB 0.601 30.473 29.700 0.288 0.000 1.086 154 E HN -0.031 nan 8.360 nan 0.000 0.397 155 F N 2.456 122.662 119.950 0.427 0.000 2.692 155 F HA 0.601 5.128 4.527 0.000 0.000 0.320 155 F C -2.047 173.862 175.800 0.181 0.000 1.123 155 F CA -1.496 56.737 58.000 0.389 0.000 0.961 155 F CB 0.756 39.870 39.000 0.190 0.000 1.383 155 F HN 0.255 nan 8.300 nan 0.000 0.483 156 L N 2.977 124.266 121.223 0.110 0.000 2.313 156 L HA 0.666 5.006 4.340 0.000 0.000 0.283 156 L C -1.085 175.747 176.870 -0.063 0.000 1.013 156 L CA -0.591 53.972 54.840 -0.462 0.000 0.816 156 L CB 1.551 42.999 42.059 -1.017 0.000 1.236 156 L HN 0.883 nan 8.230 nan 0.000 0.419 157 M N 4.292 123.837 119.600 -0.092 0.000 2.530 157 M HA 0.422 4.902 4.480 0.000 0.000 0.307 157 M C -1.276 175.005 176.300 -0.032 0.000 1.161 157 M CA -0.879 54.460 55.300 0.065 0.000 0.903 157 M CB 1.885 34.636 32.600 0.251 0.000 1.711 157 M HN 0.460 nan 8.290 nan 0.000 0.451 158 K N 3.927 124.334 120.400 0.012 0.000 2.281 158 K HA 0.252 4.572 4.320 0.000 0.000 0.272 158 K C -1.751 174.921 176.600 0.120 0.000 1.048 158 K CA -0.172 56.146 56.287 0.052 0.000 0.898 158 K CB 0.512 33.006 32.500 -0.010 0.000 1.128 158 K HN 0.715 nan 8.250 nan 0.000 0.460 159 D N 3.130 123.643 120.400 0.189 0.000 2.425 159 D HA 0.420 5.060 4.640 0.000 0.000 0.240 159 D C -0.835 175.426 176.300 -0.064 0.000 1.080 159 D CA -0.654 53.387 54.000 0.068 0.000 0.836 159 D CB 1.619 42.543 40.800 0.206 0.000 1.125 159 D HN 0.380 nan 8.370 nan 0.000 0.525 160 A N 2.331 125.009 122.820 -0.236 0.000 2.355 160 A HA 0.705 5.025 4.320 0.000 0.000 0.324 160 A C -1.586 175.801 177.584 -0.329 0.000 1.117 160 A CA -0.824 51.182 52.037 -0.051 0.000 0.785 160 A CB 1.054 20.140 19.000 0.144 0.000 1.254 160 A HN 0.522 nan 8.150 nan 0.000 0.453 161 Y N 0.797 121.296 120.300 0.333 0.000 2.354 161 Y HA 0.501 5.051 4.550 0.000 0.000 0.330 161 Y C 0.506 176.455 175.900 0.082 0.000 1.011 161 Y CA -0.621 57.579 58.100 0.167 0.000 1.099 161 Y CB 2.205 40.686 38.460 0.035 0.000 1.179 161 Y HN 0.716 nan 8.280 nan 0.000 0.442 162 S N 2.128 117.932 115.700 0.173 0.000 2.565 162 S HA 0.832 5.302 4.470 0.000 0.000 0.290 162 S C -1.205 173.232 174.600 -0.271 0.000 1.150 162 S CA -0.616 57.648 58.200 0.106 0.000 1.058 162 S CB 0.931 64.290 63.200 0.264 0.000 1.032 162 S HN 0.400 nan 8.310 nan 0.000 0.510 163 F N 0.865 120.925 119.950 0.183 0.000 2.536 163 F HA 0.538 5.065 4.527 0.000 0.000 0.322 163 F C 0.164 176.068 175.800 0.172 0.000 1.144 163 F CA -0.582 57.477 58.000 0.098 0.000 0.924 163 F CB 2.030 41.030 39.000 -0.000 0.000 1.181 163 F HN 0.608 nan 8.300 nan 0.000 0.438 164 D N 1.179 121.769 120.400 0.318 0.000 2.592 164 D HA 0.427 5.067 4.640 0.000 0.000 0.263 164 D C 0.520 176.972 176.300 0.254 0.000 1.132 164 D CA -0.420 53.738 54.000 0.263 0.000 0.996 164 D CB 2.773 43.692 40.800 0.200 0.000 1.442 164 D HN 0.271 nan 8.370 nan 0.000 0.486 165 V N -1.304 118.720 119.914 0.183 0.000 2.825 165 V HA 0.056 4.177 4.120 0.000 0.000 0.246 165 V C 0.468 176.554 176.094 -0.014 0.000 1.068 165 V CA 0.848 63.234 62.300 0.145 0.000 1.088 165 V CB -0.494 31.409 31.823 0.134 0.000 0.733 165 V HN 0.565 nan 8.190 nan 0.000 0.468 166 D N -1.201 119.114 120.400 -0.143 0.000 2.579 166 D HA 0.215 4.855 4.640 0.000 0.000 0.257 166 D C 0.903 176.940 176.300 -0.438 0.000 1.176 166 D CA -0.189 53.546 54.000 -0.441 0.000 0.914 166 D CB 1.754 42.422 40.800 -0.220 0.000 1.431 166 D HN -0.015 nan 8.370 nan 0.000 0.454 167 E N 0.919 120.832 120.200 -0.480 0.000 2.181 167 E HA -0.363 3.987 4.350 0.000 0.000 0.225 167 E C 1.754 178.278 176.600 -0.126 0.000 1.073 167 E CA 3.340 59.664 56.400 -0.126 0.000 0.916 167 E CB -0.788 28.884 29.700 -0.047 0.000 0.793 167 E HN 0.536 nan 8.360 nan 0.000 0.472 168 A N -0.038 122.718 122.820 -0.106 0.000 1.877 168 A HA -0.019 4.301 4.320 0.000 0.000 0.216 168 A C 2.572 180.124 177.584 -0.054 0.000 1.186 168 A CA 1.969 53.960 52.037 -0.077 0.000 0.620 168 A CB -1.409 17.559 19.000 -0.052 0.000 0.822 168 A HN 0.491 nan 8.150 nan 0.000 0.443 169 G N -0.944 107.837 108.800 -0.031 0.000 2.443 169 G HA2 0.088 4.048 3.960 0.000 0.000 0.219 169 G HA3 0.088 4.048 3.960 0.000 0.000 0.219 169 G C 1.557 176.484 174.900 0.045 0.000 1.131 169 G CA 1.266 46.378 45.100 0.021 0.000 0.775 169 G HN 0.776 nan 8.290 nan 0.000 0.547 170 A N 0.634 123.473 122.820 0.030 0.000 1.975 170 A HA 0.141 4.461 4.320 0.000 0.000 0.215 170 A C 2.493 180.056 177.584 -0.035 0.000 1.170 170 A CA 0.918 52.999 52.037 0.073 0.000 0.656 170 A CB -0.163 18.971 19.000 0.223 0.000 0.821 170 A HN 0.170 nan 8.150 nan 0.000 0.449 171 R N 0.786 121.183 120.500 -0.171 0.000 2.080 171 R HA -0.105 4.235 4.340 0.000 0.000 0.236 171 R C 1.897 178.203 176.300 0.010 0.000 1.137 171 R CA 1.551 57.561 56.100 -0.149 0.000 0.943 171 R CB -0.988 29.213 30.300 -0.165 0.000 0.846 171 R HN 0.528 nan 8.270 nan 0.000 0.431 172 K N 0.468 120.869 120.400 0.002 0.000 2.034 172 K HA -0.128 4.192 4.320 0.000 0.000 0.214 172 K C 2.245 178.876 176.600 0.052 0.000 1.051 172 K CA 1.958 58.261 56.287 0.027 0.000 0.931 172 K CB -0.194 32.321 32.500 0.025 0.000 0.715 172 K HN 0.079 nan 8.250 nan 0.000 0.446 173 S N -0.213 115.529 115.700 0.071 0.000 2.402 173 S HA -0.132 4.338 4.470 0.000 0.000 0.229 173 S C 1.554 176.167 174.600 0.021 0.000 1.021 173 S CA 0.845 59.075 58.200 0.051 0.000 0.974 173 S CB -0.236 63.022 63.200 0.097 0.000 0.800 173 S HN 0.310 nan 8.310 nan 0.000 0.484 174 Y N 3.203 123.505 120.300 0.004 0.000 2.090 174 Y HA -0.159 4.391 4.550 0.000 0.000 0.274 174 Y C 2.158 178.073 175.900 0.025 0.000 1.110 174 Y CA 1.766 59.909 58.100 0.072 0.000 1.092 174 Y CB -0.728 37.793 38.460 0.102 0.000 0.992 174 Y HN 0.181 nan 8.280 nan 0.000 0.479 175 N N 0.690 119.523 118.700 0.223 0.000 2.231 175 N HA -0.332 4.408 4.740 0.000 0.000 0.199 175 N C 1.618 177.141 175.510 0.023 0.000 0.965 175 N CA 2.585 55.662 53.050 0.045 0.000 0.919 175 N CB -0.543 37.946 38.487 0.003 0.000 1.067 175 N HN 0.497 nan 8.380 nan 0.000 0.583 176 K N 0.022 120.435 120.400 0.021 0.000 2.025 176 K HA 0.021 4.341 4.320 0.000 0.000 0.207 176 K C 2.262 178.861 176.600 -0.001 0.000 1.049 176 K CA 0.966 57.311 56.287 0.098 0.000 0.933 176 K CB -0.100 32.427 32.500 0.046 0.000 0.714 176 K HN 0.144 nan 8.250 nan 0.000 0.438 177 M N 0.133 119.578 119.600 -0.259 0.000 2.117 177 M HA -0.142 4.338 4.480 0.000 0.000 0.262 177 M C 2.141 178.236 176.300 -0.342 0.000 1.065 177 M CA 1.446 56.472 55.300 -0.457 0.000 1.114 177 M CB -0.789 31.244 32.600 -0.947 0.000 1.361 177 M HN 0.128 nan 8.290 nan 0.000 0.408 178 F N 1.104 120.805 119.950 -0.416 0.000 2.043 178 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 178 F C 2.263 177.983 175.800 -0.133 0.000 1.118 178 F CA 1.903 59.757 58.000 -0.244 0.000 1.202 178 F CB -0.180 38.687 39.000 -0.222 0.000 0.965 178 F HN -0.134 nan 8.300 nan 0.000 0.482 179 V N 0.485 120.568 119.914 0.282 0.000 2.392 179 V HA -0.360 3.760 4.120 0.000 0.000 0.249 179 V C 2.594 178.729 176.094 0.070 0.000 1.059 179 V CA 1.804 64.180 62.300 0.126 0.000 1.051 179 V CB -1.655 30.194 31.823 0.044 0.000 0.658 179 V HN 0.544 nan 8.190 nan 0.000 0.455 180 A N -1.396 121.484 122.820 0.099 0.000 1.969 180 A HA -0.164 4.156 4.320 0.000 0.000 0.218 180 A C 2.078 179.596 177.584 -0.110 0.000 1.169 180 A CA 1.407 53.455 52.037 0.020 0.000 0.635 180 A CB -0.607 18.345 19.000 -0.081 0.000 0.810 180 A HN 0.531 nan 8.150 nan 0.000 0.445 181 Y N -0.068 119.947 120.300 -0.474 0.000 2.373 181 Y HA 0.022 4.572 4.550 -0.000 0.000 0.293 181 Y C 2.094 177.576 175.900 -0.698 0.000 1.129 181 Y CA 0.359 57.954 58.100 -0.842 0.000 1.226 181 Y CB -0.448 37.276 38.460 -1.228 0.000 1.000 181 Y HN 0.191 nan 8.280 nan 0.000 0.549 182 L N -0.750 120.337 121.223 -0.226 0.000 2.027 182 L HA -0.225 4.115 4.340 0.000 0.000 0.206 182 L C 2.516 179.301 176.870 -0.143 0.000 1.074 182 L CA 1.359 56.102 54.840 -0.162 0.000 0.745 182 L CB -0.389 41.517 42.059 -0.254 0.000 0.898 182 L HN 0.082 nan 8.230 nan 0.000 0.433 183 R N -0.868 119.543 120.500 -0.147 0.000 2.115 183 R HA -0.099 4.241 4.340 0.000 0.000 0.230 183 R C 2.206 178.394 176.300 -0.187 0.000 1.111 183 R CA 1.634 57.666 56.100 -0.113 0.000 0.976 183 R CB -0.467 29.791 30.300 -0.069 0.000 0.870 183 R HN 0.378 nan 8.270 nan 0.000 0.445 184 T N 0.869 115.200 114.554 -0.372 0.000 2.701 184 T HA -0.092 4.258 4.350 0.000 0.000 0.263 184 T C 1.469 175.916 174.700 -0.422 0.000 1.040 184 T CA 1.360 63.144 62.100 -0.527 0.000 1.147 184 T CB -0.233 68.076 68.868 -0.931 0.000 0.865 184 T HN 0.072 nan 8.240 nan 0.000 0.426 185 F N 1.693 121.518 119.950 -0.210 0.000 2.206 185 F HA 0.219 4.746 4.527 -0.000 0.000 0.298 185 F C 2.658 178.416 175.800 -0.070 0.000 1.090 185 F CA 0.107 58.019 58.000 -0.147 0.000 1.323 185 F CB -1.268 37.645 39.000 -0.145 0.000 1.028 185 F HN 0.119 nan 8.300 nan 0.000 0.492 186 A N 0.396 123.282 122.820 0.110 0.000 1.908 186 A HA -0.224 4.096 4.320 0.000 0.000 0.218 186 A C 2.301 179.913 177.584 0.047 0.000 1.181 186 A CA 1.604 53.691 52.037 0.083 0.000 0.627 186 A CB -0.783 18.256 19.000 0.064 0.000 0.818 186 A HN 0.314 nan 8.150 nan 0.000 0.445 187 R N -0.653 119.846 120.500 -0.001 0.000 2.293 187 R HA -0.048 4.292 4.340 0.000 0.000 0.219 187 R C 1.446 177.752 176.300 0.009 0.000 1.091 187 R CA 1.329 57.422 56.100 -0.012 0.000 1.004 187 R CB -0.295 29.971 30.300 -0.057 0.000 0.865 187 R HN 0.672 nan 8.270 nan 0.000 0.469 188 M N -1.245 118.378 119.600 0.038 0.000 2.428 188 M HA 0.253 4.733 4.480 0.000 0.000 0.239 188 M C 0.828 177.181 176.300 0.088 0.000 1.121 188 M CA 0.493 55.832 55.300 0.066 0.000 1.019 188 M CB 0.715 33.370 32.600 0.092 0.000 1.485 188 M HN 0.172 nan 8.290 nan 0.000 0.484 189 G N 2.798 111.646 108.800 0.080 0.000 2.246 189 G HA2 -0.220 3.740 3.960 0.000 0.000 0.273 189 G HA3 -0.220 3.740 3.960 0.000 0.000 0.273 189 G C -0.342 174.606 174.900 0.079 0.000 1.055 189 G CA -0.032 45.115 45.100 0.079 0.000 0.851 189 G HN 0.455 nan 8.290 nan 0.000 0.500 190 L N -0.619 120.658 121.223 0.091 0.000 2.325 190 L HA 0.515 4.855 4.340 0.000 0.000 0.278 190 L C 0.660 177.586 176.870 0.093 0.000 1.023 190 L CA -0.943 53.938 54.840 0.069 0.000 0.811 190 L CB 1.523 43.604 42.059 0.037 0.000 1.249 190 L HN 0.001 nan 8.230 nan 0.000 0.431 191 K N 2.878 123.324 120.400 0.077 0.000 2.231 191 K HA 0.519 4.839 4.320 0.000 0.000 0.275 191 K C -0.550 176.105 176.600 0.091 0.000 1.105 191 K CA -0.289 56.068 56.287 0.117 0.000 0.931 191 K CB 1.187 33.752 32.500 0.108 0.000 1.296 191 K HN 0.614 nan 8.250 nan 0.000 0.446 192 A N 4.881 127.775 122.820 0.124 0.000 2.260 192 A HA 0.421 4.741 4.320 0.000 0.000 0.314 192 A C -0.243 177.470 177.584 0.214 0.000 1.257 192 A CA -0.761 51.322 52.037 0.078 0.000 0.871 192 A CB 0.359 19.301 19.000 -0.097 0.000 1.166 192 A HN 0.562 nan 8.150 nan 0.000 0.522 193 I N 4.958 125.603 120.570 0.124 0.000 2.312 193 I HA 0.289 4.459 4.170 0.000 0.000 0.290 193 I C -2.254 173.816 176.117 -0.079 0.000 1.008 193 I CA -2.546 58.832 61.300 0.131 0.000 1.226 193 I CB 1.285 39.352 38.000 0.112 0.000 1.371 193 I HN 0.383 nan 8.210 nan 0.000 0.468 194 P HA 0.297 nan 4.420 nan 0.000 0.271 194 P C -0.738 176.474 177.300 -0.146 0.000 1.226 194 P CA -0.167 62.554 63.100 -0.631 0.000 0.765 194 P CB 0.943 32.156 31.700 -0.812 0.000 0.835 195 M N 2.727 122.253 119.600 -0.124 0.000 2.446 195 M HA 0.357 4.837 4.480 0.000 0.000 0.294 195 M C 0.301 176.575 176.300 -0.044 0.000 1.158 195 M CA -0.797 54.495 55.300 -0.012 0.000 0.899 195 M CB 3.111 35.685 32.600 -0.043 0.000 1.687 195 M HN 0.154 nan 8.290 nan 0.000 0.455 196 R N 1.181 121.612 120.500 -0.115 0.000 2.590 196 R HA 0.612 4.952 4.340 0.000 0.000 0.274 196 R C -0.632 175.599 176.300 -0.115 0.000 1.061 196 R CA -0.065 55.889 56.100 -0.243 0.000 1.081 196 R CB 0.612 30.780 30.300 -0.220 0.000 0.984 196 R HN 0.693 nan 8.270 nan 0.000 0.448 197 A N 2.316 125.082 122.820 -0.090 0.000 2.475 197 A HA 0.285 4.605 4.320 0.000 0.000 0.301 197 A C -0.756 176.869 177.584 0.068 0.000 1.059 197 A CA -0.786 51.254 52.037 0.004 0.000 0.710 197 A CB 1.278 20.285 19.000 0.010 0.000 1.288 197 A HN 0.717 nan 8.150 nan 0.000 0.408 198 E N 0.210 120.469 120.200 0.098 0.000 2.415 198 E HA 0.134 4.484 4.350 0.000 0.000 0.262 198 E C 0.949 177.690 176.600 0.234 0.000 1.038 198 E CA 0.846 57.322 56.400 0.128 0.000 0.921 198 E CB 0.680 30.443 29.700 0.104 0.000 0.950 198 E HN 0.750 nan 8.360 nan 0.000 0.438 199 T N 0.235 114.930 114.554 0.235 0.000 3.044 199 T HA 0.224 4.574 4.350 0.000 0.000 0.250 199 T C 1.116 175.874 174.700 0.097 0.000 1.081 199 T CA 0.354 62.652 62.100 0.331 0.000 1.040 199 T CB 0.170 69.210 68.868 0.287 0.000 0.962 199 T HN 0.728 nan 8.240 nan 0.000 0.506 200 G N 2.954 111.794 108.800 0.066 0.000 2.581 200 G HA2 -0.267 3.693 3.960 0.000 0.000 0.291 200 G HA3 -0.267 3.693 3.960 0.000 0.000 0.291 200 G C -1.097 173.753 174.900 -0.084 0.000 1.277 200 G CA 0.183 45.279 45.100 -0.006 0.000 0.959 200 G HN 0.389 nan 8.290 nan 0.000 0.554 201 P HA 0.008 nan 4.420 nan 0.000 0.225 201 P C 1.900 179.122 177.300 -0.131 0.000 1.148 201 P CA 1.448 64.427 63.100 -0.201 0.000 0.779 201 P CB 0.015 31.428 31.700 -0.478 0.000 0.780 202 I N -0.801 119.666 120.570 -0.172 0.000 2.406 202 I HA 0.094 4.264 4.170 0.000 0.000 0.249 202 I C 1.375 177.400 176.117 -0.153 0.000 1.122 202 I CA 1.511 62.687 61.300 -0.207 0.000 1.431 202 I CB -0.947 36.686 38.000 -0.613 0.000 1.087 202 I HN 0.088 nan 8.210 nan 0.000 0.424 203 G N -0.521 108.197 108.800 -0.137 0.000 2.699 203 G HA2 0.404 4.364 3.960 0.000 0.000 0.686 203 G HA3 0.404 4.364 3.960 0.000 0.000 0.686 203 G C -0.115 174.839 174.900 0.090 0.000 1.301 203 G CA -0.556 44.511 45.100 -0.055 0.000 0.816 203 G HN 1.068 nan 8.290 nan 0.000 0.595 204 G N -0.699 108.152 108.800 0.085 0.000 2.428 204 G HA2 0.473 4.433 3.960 0.000 0.000 0.681 204 G HA3 0.473 4.433 3.960 0.000 0.000 0.681 204 G C -0.391 174.583 174.900 0.124 0.000 1.340 204 G CA 0.594 45.774 45.100 0.133 0.000 0.915 204 G HN 1.138 nan 8.290 nan 0.000 0.645 205 D N -0.372 120.100 120.400 0.120 0.000 2.398 205 D HA 0.220 4.860 4.640 0.000 0.000 0.210 205 D C 0.641 177.003 176.300 0.102 0.000 1.094 205 D CA 0.295 54.355 54.000 0.100 0.000 0.839 205 D CB 0.720 41.566 40.800 0.076 0.000 0.963 205 D HN 0.356 nan 8.370 nan 0.000 0.506 206 L N 0.626 121.936 121.223 0.146 0.000 2.406 206 L HA 0.534 4.874 4.340 0.000 0.000 0.272 206 L C -1.474 175.504 176.870 0.181 0.000 0.980 206 L CA -0.300 54.594 54.840 0.090 0.000 0.831 206 L CB 1.699 43.757 42.059 -0.001 0.000 1.253 206 L HN -0.159 nan 8.230 nan 0.000 0.406 207 S N 2.834 118.613 115.700 0.132 0.000 2.563 207 S HA 0.504 4.974 4.470 0.000 0.000 0.279 207 S C -1.778 172.802 174.600 -0.033 0.000 1.155 207 S CA -0.537 57.757 58.200 0.157 0.000 0.928 207 S CB 1.093 64.386 63.200 0.154 0.000 1.107 207 S HN 0.803 nan 8.310 nan 0.000 0.462 208 H N 1.705 120.812 119.070 0.061 0.000 2.466 208 H HA 0.540 5.096 4.556 0.000 0.000 0.338 208 H C -0.323 174.896 175.328 -0.181 0.000 1.091 208 H CA -0.449 55.551 56.048 -0.080 0.000 1.207 208 H CB 1.572 31.253 29.762 -0.134 0.000 1.466 208 H HN 0.672 nan 8.280 nan 0.000 0.493 209 E N 2.281 122.436 120.200 -0.076 0.000 2.242 209 E HA 0.318 4.668 4.350 0.000 0.000 0.275 209 E C -1.015 175.523 176.600 -0.103 0.000 1.002 209 E CA -0.716 55.669 56.400 -0.026 0.000 0.841 209 E CB 1.057 30.750 29.700 -0.012 0.000 1.109 209 E HN 0.397 nan 8.360 nan 0.000 0.394 210 F N 3.385 123.311 119.950 -0.040 0.000 2.388 210 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 210 F C -0.086 175.617 175.800 -0.161 0.000 1.122 210 F CA -0.486 57.463 58.000 -0.085 0.000 1.056 210 F CB 0.847 39.823 39.000 -0.040 0.000 1.155 210 F HN 0.233 nan 8.300 nan 0.000 0.461 211 I N 4.187 124.745 120.570 -0.020 0.000 2.465 211 I HA 0.377 4.547 4.170 0.000 0.000 0.291 211 I C -0.932 175.149 176.117 -0.059 0.000 1.014 211 I CA -0.956 60.310 61.300 -0.056 0.000 1.093 211 I CB 1.934 39.907 38.000 -0.046 0.000 1.267 211 I HN 0.154 nan 8.210 nan 0.000 0.431 212 V N 6.755 126.611 119.914 -0.096 0.000 2.465 212 V HA 0.334 4.454 4.120 0.000 0.000 0.279 212 V C 0.302 176.359 176.094 -0.062 0.000 1.045 212 V CA -0.752 61.502 62.300 -0.076 0.000 0.938 212 V CB 1.250 33.009 31.823 -0.106 0.000 0.986 212 V HN 0.456 nan 8.190 nan 0.000 0.467 213 L N 4.336 125.535 121.223 -0.040 0.000 2.426 213 L HA 0.606 4.946 4.340 0.000 0.000 0.271 213 L C 0.581 177.417 176.870 -0.058 0.000 1.169 213 L CA 0.498 55.311 54.840 -0.044 0.000 0.836 213 L CB 0.380 42.425 42.059 -0.025 0.000 1.112 213 L HN 0.896 nan 8.230 nan 0.000 0.465 214 A N 2.516 125.295 122.820 -0.070 0.000 3.613 214 A HA 0.629 4.949 4.320 0.000 0.000 0.276 214 A C 0.158 177.696 177.584 -0.077 0.000 1.115 214 A CA -0.329 51.660 52.037 -0.080 0.000 0.652 214 A CB 1.449 20.385 19.000 -0.106 0.000 1.498 214 A HN 0.709 nan 8.150 nan 0.000 0.710 215 E N -1.714 118.434 120.200 -0.087 0.000 3.293 215 E HA 0.070 4.420 4.350 0.000 0.000 0.218 215 E C 0.075 176.615 176.600 -0.100 0.000 1.112 215 E CA 0.741 57.093 56.400 -0.081 0.000 1.642 215 E CB 0.808 30.472 29.700 -0.059 0.000 1.630 215 E HN 0.684 nan 8.360 nan 0.000 0.820 216 T N 0.054 114.532 114.554 -0.126 0.000 4.058 216 T HA 0.482 4.832 4.350 0.000 0.000 0.252 216 T C 0.187 174.746 174.700 -0.235 0.000 1.264 216 T CA -0.241 61.749 62.100 -0.184 0.000 1.094 216 T CB 0.143 68.885 68.868 -0.210 0.000 1.316 216 T HN 0.172 nan 8.240 nan 0.000 0.872 217 G N 0.945 109.644 108.800 -0.169 0.000 2.473 217 G HA2 0.515 4.475 3.960 0.000 0.000 0.321 217 G HA3 0.515 4.475 3.960 0.000 0.000 0.321 217 G C 0.551 175.392 174.900 -0.098 0.000 1.200 217 G CA -0.814 44.197 45.100 -0.148 0.000 0.963 217 G HN 0.303 nan 8.290 nan 0.000 0.483 218 E N -0.421 119.746 120.200 -0.054 0.000 2.400 218 E HA 0.052 4.402 4.350 0.000 0.000 0.195 218 E C 0.364 176.966 176.600 0.005 0.000 1.012 218 E CA 0.162 56.570 56.400 0.012 0.000 0.875 218 E CB 0.165 29.912 29.700 0.079 0.000 0.859 218 E HN 0.137 nan 8.360 nan 0.000 0.498 219 S N 0.817 116.505 115.700 -0.020 0.000 2.462 219 S HA 0.609 5.079 4.470 0.000 0.000 0.294 219 S C 0.126 174.696 174.600 -0.050 0.000 1.144 219 S CA -0.312 57.877 58.200 -0.019 0.000 1.088 219 S CB 1.684 64.874 63.200 -0.017 0.000 1.009 219 S HN 0.340 nan 8.310 nan 0.000 0.484 220 G N 1.534 110.307 108.800 -0.045 0.000 2.339 220 G HA2 0.530 4.490 3.960 0.000 0.000 0.287 220 G HA3 0.530 4.490 3.960 0.000 0.000 0.287 220 G C -0.242 174.574 174.900 -0.140 0.000 1.163 220 G CA -0.510 44.520 45.100 -0.117 0.000 0.872 220 G HN 0.786 nan 8.290 nan 0.000 0.464 221 V N 1.505 121.241 119.914 -0.296 0.000 3.001 221 V HA 0.846 4.966 4.120 0.000 0.000 0.314 221 V C -1.558 174.281 176.094 -0.426 0.000 1.099 221 V CA -1.469 60.711 62.300 -0.199 0.000 0.989 221 V CB 1.915 33.673 31.823 -0.108 0.000 1.040 221 V HN 0.634 nan 8.190 nan 0.000 0.434 222 Y N 4.961 125.206 120.300 -0.092 0.000 2.400 222 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 222 Y C -0.069 175.975 175.900 0.240 0.000 1.066 222 Y CA -0.633 57.436 58.100 -0.052 0.000 1.285 222 Y CB 1.370 39.597 38.460 -0.388 0.000 1.103 222 Y HN 0.867 nan 8.280 nan 0.000 0.490 223 I N -1.502 119.281 120.570 0.355 0.000 3.654 223 I HA 0.780 4.950 4.170 0.000 0.000 0.278 223 I C -0.709 175.649 176.117 0.402 0.000 1.193 223 I CA -1.346 60.188 61.300 0.389 0.000 1.087 223 I CB 1.303 39.417 38.000 0.191 0.000 1.372 223 I HN 0.359 nan 8.210 nan 0.000 0.507 224 D N -1.535 119.022 120.400 0.263 0.000 2.481 224 D HA 0.480 5.120 4.640 0.000 0.000 0.244 224 D C 0.386 176.738 176.300 0.087 0.000 1.057 224 D CA -0.851 53.235 54.000 0.143 0.000 0.848 224 D CB 1.950 42.797 40.800 0.080 0.000 1.388 224 D HN 0.452 nan 8.370 nan 0.000 0.475 225 R N 0.593 121.126 120.500 0.055 0.000 2.154 225 R HA -0.193 4.147 4.340 0.000 0.000 0.248 225 R C 0.990 177.297 176.300 0.012 0.000 1.155 225 R CA 1.568 57.687 56.100 0.031 0.000 0.979 225 R CB -0.251 30.061 30.300 0.019 0.000 0.869 225 R HN 0.600 nan 8.270 nan 0.000 0.452 226 D N -0.014 120.389 120.400 0.004 0.000 2.265 226 D HA -0.129 4.511 4.640 0.000 0.000 0.208 226 D C 1.575 177.842 176.300 -0.056 0.000 0.977 226 D CA 0.495 54.481 54.000 -0.023 0.000 0.871 226 D CB 0.044 40.831 40.800 -0.022 0.000 0.925 226 D HN 0.020 nan 8.370 nan 0.000 0.485 227 V N -0.096 119.790 119.914 -0.046 0.000 2.720 227 V HA -0.155 3.965 4.120 0.000 0.000 0.256 227 V C 2.042 178.048 176.094 -0.147 0.000 1.082 227 V CA 1.127 63.363 62.300 -0.106 0.000 1.101 227 V CB -0.270 31.537 31.823 -0.027 0.000 0.693 227 V HN 0.262 nan 8.190 nan 0.000 0.479 228 L N 0.260 121.445 121.223 -0.064 0.000 2.610 228 L HA 0.022 4.362 4.340 0.000 0.000 0.232 228 L C 1.810 178.659 176.870 -0.036 0.000 1.149 228 L CA 1.058 55.883 54.840 -0.025 0.000 0.872 228 L CB -0.538 41.525 42.059 0.008 0.000 0.992 228 L HN 0.442 nan 8.230 nan 0.000 0.447 229 N N -0.942 117.704 118.700 -0.090 0.000 2.402 229 N HA 0.093 4.833 4.740 0.000 0.000 0.174 229 N C 0.215 175.668 175.510 -0.095 0.000 1.027 229 N CA -0.180 52.828 53.050 -0.071 0.000 0.891 229 N CB 0.179 38.622 38.487 -0.073 0.000 1.016 229 N HN 0.109 nan 8.380 nan 0.000 0.439 230 L N 2.631 123.702 121.223 -0.254 0.000 2.543 230 L HA 0.071 4.411 4.340 0.000 0.000 0.285 230 L C -1.801 175.060 176.870 -0.015 0.000 1.236 230 L CA -1.304 53.327 54.840 -0.348 0.000 0.871 230 L CB -0.282 41.153 42.059 -1.040 0.000 1.121 230 L HN 0.052 nan 8.230 nan 0.000 0.501 231 P HA 0.032 nan 4.420 nan 0.000 0.269 231 P C -0.869 176.707 177.300 0.460 0.000 1.209 231 P CA -0.164 63.077 63.100 0.235 0.000 0.776 231 P CB 0.709 32.502 31.700 0.155 0.000 0.876 232 V N 5.048 125.147 119.914 0.309 0.000 2.311 232 V HA 0.205 4.325 4.120 0.000 0.000 0.275 232 V C -1.896 174.268 176.094 0.117 0.000 1.022 232 V CA -1.692 60.749 62.300 0.234 0.000 0.830 232 V CB 0.487 32.410 31.823 0.167 0.000 1.012 232 V HN 0.547 nan 8.190 nan 0.000 0.452 233 P HA 0.003 nan 4.420 nan 0.000 0.264 233 P C -0.452 176.845 177.300 -0.006 0.000 1.173 233 P CA 0.240 63.349 63.100 0.015 0.000 0.761 233 P CB 0.361 32.032 31.700 -0.048 0.000 0.794 234 D N 0.215 120.607 120.400 -0.013 0.000 2.432 234 D HA 0.080 4.720 4.640 0.000 0.000 0.258 234 D C 0.917 177.206 176.300 -0.019 0.000 1.146 234 D CA -0.603 53.392 54.000 -0.007 0.000 1.015 234 D CB 0.331 41.133 40.800 0.003 0.000 1.107 234 D HN 0.403 nan 8.370 nan 0.000 0.529 235 E N -0.732 119.465 120.200 -0.004 0.000 2.401 235 E HA -0.195 4.155 4.350 0.000 0.000 0.199 235 E C 0.425 177.030 176.600 0.009 0.000 1.023 235 E CA 0.985 57.389 56.400 0.007 0.000 0.859 235 E CB -0.439 29.265 29.700 0.006 0.000 0.780 235 E HN 0.305 nan 8.360 nan 0.000 0.523 236 N N 0.716 119.410 118.700 -0.011 0.000 2.321 236 N HA 0.113 4.853 4.740 0.000 0.000 0.242 236 N C -0.878 174.602 175.510 -0.049 0.000 1.141 236 N CA -0.108 52.933 53.050 -0.015 0.000 0.864 236 N CB 0.771 39.252 38.487 -0.011 0.000 1.100 236 N HN 0.021 nan 8.380 nan 0.000 0.510 237 V N 0.641 120.491 119.914 -0.108 0.000 2.963 237 V HA -0.005 4.115 4.120 0.000 0.000 0.306 237 V C 0.649 176.627 176.094 -0.192 0.000 1.077 237 V CA -0.391 61.778 62.300 -0.218 0.000 1.124 237 V CB 1.013 32.562 31.823 -0.456 0.000 0.987 237 V HN 0.129 nan 8.190 nan 0.000 0.487 238 D N 1.243 121.542 120.400 -0.169 0.000 2.456 238 D HA 0.243 4.883 4.640 0.000 0.000 0.219 238 D C 0.386 176.627 176.300 -0.098 0.000 1.126 238 D CA -0.212 53.742 54.000 -0.077 0.000 0.890 238 D CB 0.384 41.160 40.800 -0.039 0.000 1.025 238 D HN 0.466 nan 8.370 nan 0.000 0.511 239 Y N 1.461 121.745 120.300 -0.027 0.000 2.274 239 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 239 Y C 2.095 177.980 175.900 -0.025 0.000 1.145 239 Y CA 0.944 59.024 58.100 -0.034 0.000 1.203 239 Y CB 0.116 38.549 38.460 -0.044 0.000 0.984 239 Y HN 0.456 nan 8.280 nan 0.000 0.533 240 D N -0.182 120.292 120.400 0.124 0.000 2.224 240 D HA -0.052 4.588 4.640 0.000 0.000 0.205 240 D C 1.527 177.850 176.300 0.040 0.000 0.965 240 D CA 0.747 54.791 54.000 0.073 0.000 0.852 240 D CB -0.106 40.728 40.800 0.056 0.000 0.947 240 D HN 0.353 nan 8.370 nan 0.000 0.494 241 G N -0.166 108.645 108.800 0.018 0.000 2.514 241 G HA2 -0.028 3.932 3.960 0.000 0.000 0.245 241 G HA3 -0.028 3.932 3.960 0.000 0.000 0.245 241 G C -0.284 174.609 174.900 -0.012 0.000 1.488 241 G CA -0.246 44.852 45.100 -0.003 0.000 1.063 241 G HN 0.020 nan 8.290 nan 0.000 0.557 242 D N -0.067 120.318 120.400 -0.025 0.000 2.359 242 D HA 0.289 4.929 4.640 0.000 0.000 0.230 242 D C 1.213 177.485 176.300 -0.048 0.000 1.118 242 D CA -0.261 53.721 54.000 -0.029 0.000 0.844 242 D CB 1.026 41.812 40.800 -0.023 0.000 1.059 242 D HN 0.153 nan 8.370 nan 0.000 0.493 243 L N 2.588 123.778 121.223 -0.055 0.000 2.513 243 L HA 0.036 4.376 4.340 0.000 0.000 0.222 243 L C 2.394 179.213 176.870 -0.085 0.000 1.096 243 L CA 0.023 54.815 54.840 -0.080 0.000 0.857 243 L CB -0.289 41.716 42.059 -0.089 0.000 1.026 243 L HN 0.387 nan 8.230 nan 0.000 0.469 244 T N 1.795 116.306 114.554 -0.072 0.000 2.685 244 T HA -0.104 4.246 4.350 0.000 0.000 0.268 244 T C -0.521 174.140 174.700 -0.066 0.000 1.034 244 T CA 1.661 63.714 62.100 -0.078 0.000 1.149 244 T CB -0.770 68.064 68.868 -0.057 0.000 0.860 244 T HN 0.157 nan 8.240 nan 0.000 0.449 245 P HA 0.185 nan 4.420 nan 0.000 0.253 245 P C 0.778 178.077 177.300 -0.003 0.000 1.281 245 P CA 0.391 63.477 63.100 -0.022 0.000 0.792 245 P CB -0.195 31.495 31.700 -0.017 0.000 1.193 246 I N -0.658 119.904 120.570 -0.015 0.000 3.172 246 I HA -0.020 4.150 4.170 0.000 0.000 0.278 246 I C 2.353 178.506 176.117 0.060 0.000 1.174 246 I CA 0.571 61.900 61.300 0.048 0.000 1.445 246 I CB -0.425 37.577 38.000 0.003 0.000 1.175 246 I HN -0.211 nan 8.210 nan 0.000 0.447 247 I N 0.631 121.117 120.570 -0.140 0.000 2.315 247 I HA -0.213 3.957 4.170 0.000 0.000 0.248 247 I C 2.244 178.296 176.117 -0.109 0.000 1.117 247 I CA 1.375 62.467 61.300 -0.346 0.000 1.404 247 I CB -1.296 36.410 38.000 -0.490 0.000 1.071 247 I HN 0.237 nan 8.210 nan 0.000 0.419 248 K N 1.162 121.534 120.400 -0.046 0.000 2.063 248 K HA -0.224 4.096 4.320 0.000 0.000 0.208 248 K C 2.061 178.680 176.600 0.031 0.000 1.048 248 K CA 1.836 58.122 56.287 -0.002 0.000 0.928 248 K CB -0.178 32.317 32.500 -0.009 0.000 0.713 248 K HN 0.557 nan 8.250 nan 0.000 0.442 249 Q N -1.368 118.460 119.800 0.047 0.000 2.472 249 Q HA -0.095 4.245 4.340 0.000 0.000 0.208 249 Q C 1.119 177.074 176.000 -0.075 0.000 0.958 249 Q CA 0.748 56.541 55.803 -0.016 0.000 0.932 249 Q CB -0.034 28.671 28.738 -0.055 0.000 1.007 249 Q HN 0.343 nan 8.270 nan 0.000 0.508 250 W N 1.054 122.362 121.300 0.013 0.000 2.762 250 W HA 0.106 4.766 4.660 0.000 0.000 0.265 250 W C 2.101 178.680 176.519 0.099 0.000 1.263 250 W CA 1.118 58.513 57.345 0.084 0.000 1.411 250 W CB 0.480 30.054 29.460 0.191 0.000 1.065 250 W HN 0.301 nan 8.180 nan 0.000 0.609 251 T N -4.410 110.296 114.554 0.253 0.000 3.054 251 T HA -0.007 4.343 4.350 0.000 0.000 0.259 251 T C 1.636 176.426 174.700 0.149 0.000 1.092 251 T CA 1.175 63.405 62.100 0.216 0.000 1.121 251 T CB -0.172 68.792 68.868 0.159 0.000 0.912 251 T HN -0.059 nan 8.240 nan 0.000 0.489 252 S N 0.976 116.734 115.700 0.095 0.000 2.575 252 S HA 0.310 4.780 4.470 0.000 0.000 0.215 252 S C 0.646 175.285 174.600 0.065 0.000 0.966 252 S CA -0.295 57.946 58.200 0.068 0.000 0.911 252 S CB -0.589 62.634 63.200 0.038 0.000 0.780 252 S HN 0.570 nan 8.310 nan 0.000 0.514 253 V N -0.087 119.866 119.914 0.065 0.000 2.713 253 V HA 0.567 4.687 4.120 0.000 0.000 0.307 253 V C -0.255 175.934 176.094 0.157 0.000 1.052 253 V CA -1.321 61.033 62.300 0.090 0.000 0.967 253 V CB 0.564 32.411 31.823 0.040 0.000 1.019 253 V HN 0.293 nan 8.190 nan 0.000 0.459 254 Y N 3.332 123.679 120.300 0.077 0.000 2.770 254 Y HA 0.432 4.982 4.550 -0.000 0.000 0.342 254 Y C 0.542 176.537 175.900 0.159 0.000 1.221 254 Y CA 0.681 58.856 58.100 0.127 0.000 1.560 254 Y CB -0.196 38.352 38.460 0.146 0.000 1.213 254 Y HN 1.060 nan 8.280 nan 0.000 0.525 255 A N 5.871 128.566 122.820 -0.208 0.000 2.363 255 A HA 0.858 5.178 4.320 0.000 0.000 0.296 255 A C -1.117 176.299 177.584 -0.280 0.000 1.237 255 A CA 0.016 51.978 52.037 -0.124 0.000 0.773 255 A CB 0.169 19.186 19.000 0.030 0.000 1.153 255 A HN 1.031 nan 8.150 nan 0.000 0.473 256 A N 2.036 124.716 122.820 -0.233 0.000 2.488 256 A HA 0.830 5.150 4.320 0.000 0.000 0.298 256 A C 0.254 177.874 177.584 0.060 0.000 1.044 256 A CA 0.122 52.074 52.037 -0.141 0.000 0.693 256 A CB 0.783 19.636 19.000 -0.244 0.000 1.272 256 A HN 1.527 nan 8.150 nan 0.000 0.402 257 T N -1.382 113.209 114.554 0.061 0.000 2.900 257 T HA 0.334 4.684 4.350 0.000 0.000 0.326 257 T C 0.896 175.710 174.700 0.189 0.000 1.145 257 T CA 0.715 62.874 62.100 0.098 0.000 0.963 257 T CB 0.452 69.351 68.868 0.052 0.000 1.512 257 T HN 0.632 nan 8.240 nan 0.000 0.552 258 E N 0.419 120.716 120.200 0.162 0.000 2.190 258 E HA -0.024 4.326 4.350 0.000 0.000 0.191 258 E C 0.121 176.810 176.600 0.149 0.000 0.978 258 E CA 0.247 56.771 56.400 0.207 0.000 0.839 258 E CB 0.001 29.796 29.700 0.159 0.000 0.787 258 E HN 0.652 nan 8.360 nan 0.000 0.473 259 D N 0.011 120.478 120.400 0.110 0.000 2.356 259 D HA -0.072 4.568 4.640 0.000 0.000 0.258 259 D C 1.495 177.851 176.300 0.093 0.000 1.279 259 D CA 0.786 54.839 54.000 0.087 0.000 1.016 259 D CB 0.411 41.254 40.800 0.071 0.000 1.107 259 D HN 0.051 nan 8.370 nan 0.000 0.544 260 V N -3.215 116.735 119.914 0.061 0.000 1.661 260 V HA -0.354 3.767 4.120 0.000 0.000 0.041 260 V C 0.488 176.615 176.094 0.056 0.000 0.464 260 V CA 2.352 64.677 62.300 0.042 0.000 1.482 260 V CB -2.870 28.968 31.823 0.024 0.000 1.753 260 V HN 0.832 nan 8.190 nan 0.000 0.767 261 H N 2.349 121.399 119.070 -0.034 0.000 2.848 261 H HA 0.558 5.114 4.556 0.000 0.000 0.317 261 H C 0.091 175.372 175.328 -0.078 0.000 1.046 261 H CA 0.438 56.435 56.048 -0.086 0.000 1.470 261 H CB 0.615 30.216 29.762 -0.269 0.000 1.483 261 H HN 0.681 nan 8.280 nan 0.000 0.548 262 E N 6.791 126.707 120.200 -0.474 0.000 2.185 262 E HA 0.168 4.518 4.350 0.000 0.000 0.261 262 E C -2.083 174.189 176.600 -0.546 0.000 0.879 262 E CA -2.070 54.083 56.400 -0.412 0.000 0.756 262 E CB 1.806 31.431 29.700 -0.125 0.000 1.152 262 E HN 0.580 nan 8.360 nan 0.000 0.416 263 P HA 0.039 nan 4.420 nan 0.000 0.220 263 P C 0.687 177.948 177.300 -0.065 0.000 1.154 263 P CA 0.470 63.397 63.100 -0.288 0.000 0.830 263 P CB 0.318 31.906 31.700 -0.186 0.000 0.803 264 A N -0.128 122.646 122.820 -0.077 0.000 2.324 264 A HA 0.117 4.437 4.320 0.000 0.000 0.240 264 A C 1.446 179.005 177.584 -0.042 0.000 1.347 264 A CA 0.423 52.435 52.037 -0.042 0.000 1.036 264 A CB -1.115 17.863 19.000 -0.036 0.000 0.917 264 A HN -0.051 nan 8.150 nan 0.000 0.519 265 R N -2.341 118.130 120.500 -0.048 0.000 2.395 265 R HA 0.054 4.395 4.340 0.000 0.000 0.280 265 R C -0.000 176.251 176.300 -0.082 0.000 0.742 265 R CA 0.280 56.361 56.100 -0.032 0.000 0.969 265 R CB -0.191 30.108 30.300 -0.002 0.000 1.679 265 R HN 0.629 nan 8.270 nan 0.000 0.480 266 Y N 0.199 120.310 120.300 -0.315 0.000 2.701 266 Y HA 0.315 4.865 4.550 0.000 0.000 0.275 266 Y C 1.368 177.056 175.900 -0.353 0.000 1.133 266 Y CA 0.550 58.304 58.100 -0.576 0.000 1.241 266 Y CB 0.704 38.960 38.460 -0.339 0.000 1.389 266 Y HN -0.058 nan 8.280 nan 0.000 0.486 267 E N 0.383 120.436 120.200 -0.246 0.000 2.268 267 E HA -0.120 4.230 4.350 0.000 0.000 0.195 267 E C 2.010 178.485 176.600 -0.208 0.000 0.995 267 E CA 1.436 57.684 56.400 -0.253 0.000 0.836 267 E CB 0.002 29.650 29.700 -0.087 0.000 0.763 267 E HN 0.561 nan 8.360 nan 0.000 0.491 268 S N 0.916 116.516 115.700 -0.166 0.000 2.387 268 S HA -0.101 4.369 4.470 0.000 0.000 0.221 268 S C 2.018 176.552 174.600 -0.110 0.000 1.041 268 S CA 0.514 58.648 58.200 -0.110 0.000 0.959 268 S CB -0.092 63.068 63.200 -0.066 0.000 0.843 268 S HN 0.217 nan 8.310 nan 0.000 0.488 269 E N 0.828 120.952 120.200 -0.126 0.000 2.482 269 E HA 0.124 4.474 4.350 0.000 0.000 0.196 269 E C -0.695 175.848 176.600 -0.096 0.000 1.047 269 E CA 0.180 56.539 56.400 -0.068 0.000 0.869 269 E CB 0.347 30.058 29.700 0.017 0.000 0.836 269 E HN 0.334 nan 8.360 nan 0.000 0.520 270 V N 3.032 122.823 119.914 -0.205 0.000 2.577 270 V HA 0.322 4.442 4.120 0.000 0.000 0.303 270 V C -2.290 173.680 176.094 -0.206 0.000 1.042 270 V CA -1.855 60.327 62.300 -0.197 0.000 0.872 270 V CB 1.927 33.595 31.823 -0.257 0.000 0.998 270 V HN 0.144 nan 8.190 nan 0.000 0.423 271 P HA 0.174 nan 4.420 nan 0.000 0.275 271 P C 0.586 177.817 177.300 -0.114 0.000 1.266 271 P CA -0.056 62.981 63.100 -0.106 0.000 0.793 271 P CB 1.353 33.013 31.700 -0.067 0.000 1.074 272 E N 1.557 121.706 120.200 -0.085 0.000 2.033 272 E HA -0.219 4.131 4.350 0.000 0.000 0.199 272 E C 1.818 178.385 176.600 -0.055 0.000 1.011 272 E CA 2.428 58.785 56.400 -0.071 0.000 0.815 272 E CB -1.222 28.451 29.700 -0.046 0.000 0.755 272 E HN 0.472 nan 8.360 nan 0.000 0.451 273 A N -0.678 122.118 122.820 -0.039 0.000 2.238 273 A HA 0.055 4.375 4.320 0.000 0.000 0.208 273 A C 1.564 179.137 177.584 -0.019 0.000 1.177 273 A CA 0.936 52.960 52.037 -0.023 0.000 0.804 273 A CB -0.485 18.505 19.000 -0.017 0.000 0.823 273 A HN 0.347 nan 8.150 nan 0.000 0.482 274 N N -0.247 118.434 118.700 -0.032 0.000 2.402 274 N HA 0.020 4.761 4.740 0.000 0.000 0.174 274 N C 0.269 175.780 175.510 0.001 0.000 1.027 274 N CA -0.080 52.959 53.050 -0.019 0.000 0.891 274 N CB 0.030 38.500 38.487 -0.028 0.000 1.016 274 N HN 0.325 nan 8.380 nan 0.000 0.439 275 R N 0.981 121.461 120.500 -0.033 0.000 2.587 275 R HA 0.028 4.368 4.340 0.000 0.000 0.268 275 R C -0.662 175.718 176.300 0.132 0.000 0.978 275 R CA 0.440 56.554 56.100 0.024 0.000 1.097 275 R CB 0.200 30.468 30.300 -0.053 0.000 0.917 275 R HN 0.111 nan 8.270 nan 0.000 0.414 276 L N 2.521 123.888 121.223 0.240 0.000 2.727 276 L HA 0.119 4.459 4.340 0.000 0.000 0.255 276 L C -1.073 175.845 176.870 0.081 0.000 0.983 276 L CA -0.328 54.595 54.840 0.139 0.000 0.945 276 L CB 1.181 43.285 42.059 0.075 0.000 1.242 276 L HN 0.573 nan 8.230 nan 0.000 0.449 277 N N 2.365 121.075 118.700 0.016 0.000 2.402 277 N HA 0.365 5.105 4.740 0.000 0.000 0.259 277 N C -0.418 174.938 175.510 -0.256 0.000 1.167 277 N CA 0.668 53.553 53.050 -0.274 0.000 0.949 277 N CB 0.649 38.974 38.487 -0.271 0.000 1.212 277 N HN 0.639 nan 8.380 nan 0.000 0.493 278 T N 1.906 116.292 114.554 -0.281 0.000 2.669 278 T HA 0.594 4.944 4.350 0.000 0.000 0.283 278 T C -0.588 173.986 174.700 -0.210 0.000 1.019 278 T CA -0.721 61.265 62.100 -0.190 0.000 1.039 278 T CB 0.842 69.649 68.868 -0.102 0.000 1.374 278 T HN 0.471 nan 8.240 nan 0.000 0.523 279 R N -0.818 119.597 120.500 -0.142 0.000 2.923 279 R HA 0.813 5.153 4.340 0.000 0.000 0.252 279 R C -0.264 175.978 176.300 -0.098 0.000 1.130 279 R CA -0.996 55.029 56.100 -0.126 0.000 1.043 279 R CB 1.775 32.010 30.300 -0.109 0.000 1.205 279 R HN 0.870 nan 8.270 nan 0.000 0.495 280 G N 0.100 108.846 108.800 -0.089 0.000 2.550 280 G HA2 0.512 4.472 3.960 0.000 0.000 0.293 280 G HA3 0.512 4.472 3.960 0.000 0.000 0.293 280 G C -1.615 173.238 174.900 -0.080 0.000 1.402 280 G CA -0.789 44.262 45.100 -0.081 0.000 0.784 280 G HN 0.356 nan 8.290 nan 0.000 0.482 281 I N 1.228 121.746 120.570 -0.086 0.000 2.411 281 I HA 0.292 4.462 4.170 0.000 0.000 0.284 281 I C 0.320 176.383 176.117 -0.090 0.000 1.012 281 I CA -0.630 60.617 61.300 -0.088 0.000 1.119 281 I CB 1.881 39.818 38.000 -0.106 0.000 1.261 281 I HN 0.700 nan 8.210 nan 0.000 0.448 282 E N 6.452 126.614 120.200 -0.064 0.000 2.354 282 E HA 0.218 4.568 4.350 0.000 0.000 0.269 282 E C 0.199 176.745 176.600 -0.090 0.000 1.036 282 E CA -0.483 55.884 56.400 -0.055 0.000 0.876 282 E CB 1.731 31.428 29.700 -0.004 0.000 1.009 282 E HN 0.548 nan 8.360 nan 0.000 0.416 283 V N 0.220 120.046 119.914 -0.146 0.000 3.548 283 V HA 0.495 4.615 4.120 0.000 0.000 0.279 283 V C 0.506 176.556 176.094 -0.074 0.000 1.446 283 V CA 0.408 62.584 62.300 -0.206 0.000 1.023 283 V CB 0.340 31.871 31.823 -0.486 0.000 0.820 283 V HN 0.712 nan 8.190 nan 0.000 0.438 284 G N -0.304 108.527 108.800 0.053 0.000 2.667 284 G HA2 0.582 4.542 3.960 0.000 0.000 0.294 284 G HA3 0.582 4.542 3.960 0.000 0.000 0.294 284 G C -2.105 172.986 174.900 0.318 0.000 1.467 284 G CA -0.523 44.718 45.100 0.236 0.000 0.852 284 G HN 0.227 nan 8.290 nan 0.000 0.521 285 Q N 0.045 120.004 119.800 0.265 0.000 2.331 285 Q HA 0.619 4.959 4.340 0.000 0.000 0.272 285 Q C -0.455 175.461 176.000 -0.141 0.000 1.062 285 Q CA -0.956 54.866 55.803 0.032 0.000 0.806 285 Q CB 2.345 30.986 28.738 -0.162 0.000 1.312 285 Q HN 0.771 nan 8.270 nan 0.000 0.431 286 I N -0.280 120.124 120.570 -0.277 0.000 2.437 286 I HA 0.621 4.792 4.170 0.000 0.000 0.298 286 I C -1.273 174.551 176.117 -0.488 0.000 0.984 286 I CA -0.714 60.391 61.300 -0.325 0.000 1.214 286 I CB 0.922 38.739 38.000 -0.305 0.000 1.365 286 I HN 0.443 nan 8.210 nan 0.000 0.469 287 F N 4.633 124.591 119.950 0.013 0.000 2.556 287 F HA 0.418 4.945 4.527 0.000 0.000 0.314 287 F C -0.733 175.096 175.800 0.048 0.000 1.106 287 F CA -0.794 57.291 58.000 0.142 0.000 0.911 287 F CB 1.902 41.003 39.000 0.170 0.000 1.190 287 F HN 0.465 nan 8.300 nan 0.000 0.448 288 Y N 4.212 124.642 120.300 0.217 0.000 2.331 288 Y HA 0.447 4.997 4.550 0.000 0.000 0.338 288 Y C -0.517 175.338 175.900 -0.075 0.000 0.976 288 Y CA -1.639 56.393 58.100 -0.114 0.000 1.137 288 Y CB 0.784 39.125 38.460 -0.198 0.000 1.172 288 Y HN 0.522 nan 8.280 nan 0.000 0.478 289 F N 2.479 122.054 119.950 -0.625 0.000 2.746 289 F HA 0.615 5.142 4.527 0.000 0.000 0.320 289 F C 1.100 176.494 175.800 -0.677 0.000 1.097 289 F CA -0.495 57.202 58.000 -0.506 0.000 1.195 289 F CB -0.444 38.473 39.000 -0.140 0.000 1.056 289 F HN 0.765 nan 8.300 nan 0.000 0.562 290 G N 1.947 110.175 108.800 -0.952 0.000 2.591 290 G HA2 -0.411 3.549 3.960 0.000 0.000 0.298 290 G HA3 -0.411 3.549 3.960 0.000 0.000 0.298 290 G C 1.037 175.806 174.900 -0.218 0.000 1.195 290 G CA 1.442 46.235 45.100 -0.512 0.000 0.989 290 G HN 0.895 nan 8.290 nan 0.000 0.551 291 T N -0.606 113.754 114.554 -0.324 0.000 3.129 291 T HA 0.281 4.631 4.350 0.000 0.000 0.251 291 T C 1.830 176.433 174.700 -0.162 0.000 1.117 291 T CA 1.416 63.380 62.100 -0.227 0.000 1.034 291 T CB 0.220 68.928 68.868 -0.267 0.000 0.968 291 T HN 0.798 nan 8.240 nan 0.000 0.526 292 K N 0.322 120.593 120.400 -0.215 0.000 2.097 292 K HA -0.262 4.058 4.320 0.000 0.000 0.214 292 K C 1.187 177.428 176.600 -0.599 0.000 1.052 292 K CA 2.217 58.213 56.287 -0.486 0.000 0.932 292 K CB -0.285 31.738 32.500 -0.794 0.000 0.716 292 K HN 0.601 nan 8.250 nan 0.000 0.455 293 Y N -0.642 119.532 120.300 -0.211 0.000 2.522 293 Y HA 0.032 4.582 4.550 0.000 0.000 0.277 293 Y C 2.643 178.480 175.900 -0.104 0.000 1.104 293 Y CA 0.582 58.560 58.100 -0.205 0.000 1.260 293 Y CB 0.025 38.306 38.460 -0.299 0.000 1.151 293 Y HN 0.150 nan 8.280 nan 0.000 0.539 294 S N -0.184 115.564 115.700 0.080 0.000 2.368 294 S HA -0.184 4.286 4.470 0.000 0.000 0.224 294 S C 1.526 176.143 174.600 0.028 0.000 1.029 294 S CA 1.361 59.601 58.200 0.067 0.000 0.988 294 S CB -0.496 62.753 63.200 0.083 0.000 0.838 294 S HN 0.290 nan 8.310 nan 0.000 0.462 295 D N 1.778 122.168 120.400 -0.016 0.000 2.127 295 D HA -0.127 4.513 4.640 0.000 0.000 0.190 295 D C 2.247 178.530 176.300 -0.029 0.000 1.000 295 D CA 1.860 55.842 54.000 -0.030 0.000 0.839 295 D CB -0.613 40.146 40.800 -0.069 0.000 0.955 295 D HN 0.487 nan 8.370 nan 0.000 0.446 296 S N -0.856 114.811 115.700 -0.054 0.000 2.402 296 S HA -0.070 4.400 4.470 0.000 0.000 0.229 296 S C 1.667 176.252 174.600 -0.025 0.000 1.021 296 S CA 0.820 58.988 58.200 -0.053 0.000 0.974 296 S CB -0.053 63.090 63.200 -0.096 0.000 0.800 296 S HN 0.200 nan 8.310 nan 0.000 0.484 297 M N 0.067 119.664 119.600 -0.005 0.000 2.404 297 M HA 0.341 4.821 4.480 0.000 0.000 0.271 297 M C -0.395 175.918 176.300 0.023 0.000 1.128 297 M CA -0.116 55.187 55.300 0.006 0.000 0.982 297 M CB 0.353 32.959 32.600 0.010 0.000 1.445 297 M HN -0.028 nan 8.290 nan 0.000 0.495 298 K N 0.871 121.287 120.400 0.026 0.000 3.257 298 K HA -0.161 4.159 4.320 0.000 0.000 0.270 298 K C -0.230 176.410 176.600 0.067 0.000 0.984 298 K CA 0.757 57.067 56.287 0.037 0.000 0.739 298 K CB -1.950 30.563 32.500 0.021 0.000 1.351 298 K HN 0.505 nan 8.250 nan 0.000 0.463 299 A N 1.486 124.365 122.820 0.098 0.000 2.736 299 A HA 0.431 4.751 4.320 0.000 0.000 0.335 299 A C -0.170 177.536 177.584 0.203 0.000 1.446 299 A CA -0.694 51.446 52.037 0.173 0.000 1.028 299 A CB 0.110 19.231 19.000 0.201 0.000 1.154 299 A HN 0.295 nan 8.150 nan 0.000 0.507 300 N N 0.478 119.284 118.700 0.177 0.000 2.466 300 N HA 0.594 5.334 4.740 0.000 0.000 0.294 300 N C -0.220 175.414 175.510 0.207 0.000 1.129 300 N CA -0.362 52.793 53.050 0.175 0.000 0.931 300 N CB 2.153 40.709 38.487 0.115 0.000 1.193 300 N HN 0.525 nan 8.380 nan 0.000 0.500 301 V N -2.275 117.769 119.914 0.216 0.000 2.960 301 V HA 0.632 4.752 4.120 0.000 0.000 0.315 301 V C 0.185 176.379 176.094 0.167 0.000 1.087 301 V CA -0.744 61.673 62.300 0.195 0.000 0.982 301 V CB 1.494 33.469 31.823 0.252 0.000 1.039 301 V HN 0.540 nan 8.190 nan 0.000 0.437 302 T N 2.929 117.581 114.554 0.162 0.000 2.870 302 T HA 0.544 4.894 4.350 0.000 0.000 0.300 302 T C 0.562 175.395 174.700 0.221 0.000 0.989 302 T CA 0.772 62.966 62.100 0.157 0.000 1.139 302 T CB 0.747 69.701 68.868 0.143 0.000 0.920 302 T HN 1.279 nan 8.240 nan 0.000 0.537 303 G N 3.195 112.024 108.800 0.047 0.000 2.568 303 G HA2 0.427 4.387 3.960 0.000 0.000 0.293 303 G HA3 0.427 4.387 3.960 0.000 0.000 0.293 303 G C -1.674 172.884 174.900 -0.570 0.000 1.347 303 G CA -1.460 43.500 45.100 -0.234 0.000 1.039 303 G HN 0.370 nan 8.290 nan 0.000 0.523 304 P HA -0.022 nan 4.420 nan 0.000 0.220 304 P C 0.776 177.928 177.300 -0.246 0.000 1.148 304 P CA 1.552 64.194 63.100 -0.764 0.000 0.803 304 P CB 0.094 31.483 31.700 -0.518 0.000 0.782 305 D N -3.036 117.257 120.400 -0.178 0.000 2.350 305 D HA 0.199 4.839 4.640 0.000 0.000 0.213 305 D C 1.376 177.657 176.300 -0.033 0.000 1.031 305 D CA 0.519 54.474 54.000 -0.075 0.000 0.861 305 D CB -0.529 40.234 40.800 -0.062 0.000 0.926 305 D HN 0.150 nan 8.370 nan 0.000 0.520 306 G N 0.003 108.788 108.800 -0.025 0.000 2.179 306 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 306 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 306 G C 0.481 175.394 174.900 0.021 0.000 0.990 306 G CA 0.254 45.364 45.100 0.017 0.000 0.646 306 G HN 0.724 nan 8.290 nan 0.000 0.517 307 T N -0.915 113.644 114.554 0.008 0.000 2.918 307 T HA 0.605 4.955 4.350 0.000 0.000 0.283 307 T C -0.317 174.404 174.700 0.035 0.000 1.001 307 T CA -0.256 61.856 62.100 0.019 0.000 1.041 307 T CB 2.280 71.156 68.868 0.013 0.000 1.028 307 T HN 0.005 nan 8.240 nan 0.000 0.511 308 D N 0.588 121.015 120.400 0.045 0.000 2.339 308 D HA 0.629 5.269 4.640 0.000 0.000 0.245 308 D C -0.275 176.065 176.300 0.067 0.000 1.115 308 D CA 0.271 54.309 54.000 0.063 0.000 0.917 308 D CB 1.031 41.865 40.800 0.058 0.000 1.192 308 D HN 0.997 nan 8.370 nan 0.000 0.428 309 A N 1.826 124.701 122.820 0.092 0.000 2.594 309 A HA 0.582 4.902 4.320 0.000 0.000 0.296 309 A C -2.891 174.776 177.584 0.139 0.000 1.056 309 A CA -1.259 50.840 52.037 0.104 0.000 0.693 309 A CB 1.235 20.297 19.000 0.103 0.000 1.278 309 A HN 0.328 nan 8.150 nan 0.000 0.408 310 P HA 0.493 nan 4.420 nan 0.000 0.274 310 P C -0.202 177.220 177.300 0.204 0.000 1.231 310 P CA -0.282 62.900 63.100 0.137 0.000 0.790 310 P CB 0.265 32.009 31.700 0.074 0.000 0.951 311 I N -1.413 119.282 120.570 0.209 0.000 2.945 311 I HA 0.286 4.456 4.170 0.000 0.000 0.292 311 I C 0.123 176.411 176.117 0.285 0.000 1.093 311 I CA -0.103 61.364 61.300 0.277 0.000 1.336 311 I CB -0.089 38.038 38.000 0.213 0.000 1.435 311 I HN 0.314 nan 8.210 nan 0.000 0.593 312 H N 2.404 121.562 119.070 0.147 0.000 2.488 312 H HA 0.588 5.144 4.556 0.000 0.000 0.322 312 H C 0.004 175.396 175.328 0.106 0.000 1.078 312 H CA -0.573 55.564 56.048 0.149 0.000 1.260 312 H CB 1.530 31.431 29.762 0.231 0.000 1.425 312 H HN 0.971 nan 8.280 nan 0.000 0.471 313 G N 1.350 110.193 108.800 0.072 0.000 2.537 313 G HA2 0.587 4.547 3.960 0.000 0.000 0.323 313 G HA3 0.587 4.547 3.960 0.000 0.000 0.323 313 G C -0.517 173.989 174.900 -0.656 0.000 1.207 313 G CA -0.598 44.410 45.100 -0.154 0.000 0.976 313 G HN 0.687 nan 8.290 nan 0.000 0.487 314 G N -1.189 107.181 108.800 -0.716 0.000 2.695 314 G HA2 0.738 4.699 3.960 0.000 0.000 0.290 314 G HA3 0.738 4.699 3.960 0.000 0.000 0.290 314 G C -0.771 173.635 174.900 -0.824 0.000 1.410 314 G CA 0.171 44.690 45.100 -0.968 0.000 0.844 314 G HN 1.505 nan 8.290 nan 0.000 0.478 315 S N -1.196 113.934 115.700 -0.950 0.000 2.588 315 S HA 0.806 5.276 4.470 0.000 0.000 0.275 315 S C -1.866 172.117 174.600 -1.028 0.000 1.130 315 S CA -0.852 56.974 58.200 -0.624 0.000 0.855 315 S CB 1.828 65.184 63.200 0.260 0.000 1.116 315 S HN 0.834 nan 8.310 nan 0.000 0.472 316 Y N -0.183 120.089 120.300 -0.046 0.000 2.307 316 Y HA 0.661 5.212 4.550 0.000 0.000 0.323 316 Y C 0.348 176.301 175.900 0.088 0.000 1.100 316 Y CA -0.774 57.289 58.100 -0.061 0.000 1.140 316 Y CB 1.923 40.240 38.460 -0.238 0.000 1.159 316 Y HN 1.109 nan 8.280 nan 0.000 0.436 317 G N 1.309 110.293 108.800 0.307 0.000 2.495 317 G HA2 0.666 4.626 3.960 0.000 0.000 0.318 317 G HA3 0.666 4.626 3.960 0.000 0.000 0.318 317 G C -1.689 173.366 174.900 0.257 0.000 1.257 317 G CA -1.034 44.233 45.100 0.278 0.000 0.962 317 G HN 0.370 nan 8.290 nan 0.000 0.483 318 V N 1.033 121.006 119.914 0.100 0.000 2.443 318 V HA 0.578 4.698 4.120 0.000 0.000 0.293 318 V C 0.783 176.896 176.094 0.032 0.000 1.021 318 V CA -0.674 61.622 62.300 -0.007 0.000 0.848 318 V CB 1.685 33.358 31.823 -0.251 0.000 0.998 318 V HN 0.972 nan 8.190 nan 0.000 0.424 319 G N 3.248 112.071 108.800 0.039 0.000 2.821 319 G HA2 0.312 4.272 3.960 0.000 0.000 0.289 319 G HA3 0.312 4.272 3.960 0.000 0.000 0.289 319 G C 0.930 175.832 174.900 0.003 0.000 0.771 319 G CA -0.072 45.036 45.100 0.013 0.000 1.908 319 G HN 0.605 nan 8.290 nan 0.000 0.539 320 V N 2.330 122.233 119.914 -0.018 0.000 2.252 320 V HA -0.273 3.847 4.120 0.000 0.000 0.249 320 V C 3.144 179.210 176.094 -0.047 0.000 1.056 320 V CA 2.612 64.868 62.300 -0.073 0.000 1.022 320 V CB -0.745 30.979 31.823 -0.165 0.000 0.641 320 V HN 0.791 nan 8.190 nan 0.000 0.445 321 S N 0.572 116.264 115.700 -0.014 0.000 2.419 321 S HA -0.257 4.213 4.470 0.000 0.000 0.233 321 S C 2.065 176.783 174.600 0.196 0.000 1.016 321 S CA 1.645 59.929 58.200 0.141 0.000 0.974 321 S CB -0.505 62.893 63.200 0.330 0.000 0.786 321 S HN 0.594 nan 8.310 nan 0.000 0.492 322 R N 0.704 121.254 120.500 0.084 0.000 2.115 322 R HA 0.245 4.585 4.340 0.000 0.000 0.226 322 R C 2.217 178.540 176.300 0.038 0.000 1.100 322 R CA 0.892 57.012 56.100 0.035 0.000 0.980 322 R CB -0.524 29.748 30.300 -0.047 0.000 0.875 322 R HN 0.454 nan 8.270 nan 0.000 0.445 323 L N 0.569 121.815 121.223 0.039 0.000 2.261 323 L HA -0.198 4.142 4.340 0.000 0.000 0.216 323 L C 1.850 178.780 176.870 0.100 0.000 1.114 323 L CA 0.698 55.564 54.840 0.043 0.000 0.777 323 L CB -0.258 41.830 42.059 0.048 0.000 0.910 323 L HN 0.244 nan 8.230 nan 0.000 0.440 324 L N -0.588 120.725 121.223 0.151 0.000 1.976 324 L HA -0.154 4.186 4.340 0.000 0.000 0.209 324 L C 2.633 179.613 176.870 0.183 0.000 1.071 324 L CA 2.081 57.070 54.840 0.248 0.000 0.746 324 L CB -1.417 40.837 42.059 0.324 0.000 0.890 324 L HN 0.231 nan 8.230 nan 0.000 0.432 325 G N -0.812 108.050 108.800 0.102 0.000 2.631 325 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 325 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 325 G C 1.692 176.582 174.900 -0.016 0.000 1.214 325 G CA 1.444 46.558 45.100 0.025 0.000 0.785 325 G HN 0.536 nan 8.290 nan 0.000 0.596 326 A N 0.661 123.468 122.820 -0.022 0.000 1.869 326 A HA -0.106 4.214 4.320 0.000 0.000 0.218 326 A C 2.486 180.045 177.584 -0.041 0.000 1.203 326 A CA 1.862 53.865 52.037 -0.058 0.000 0.638 326 A CB -0.592 18.363 19.000 -0.074 0.000 0.831 326 A HN 0.415 nan 8.150 nan 0.000 0.450 327 I N -0.452 120.140 120.570 0.036 0.000 2.091 327 I HA -0.320 3.850 4.170 0.000 0.000 0.239 327 I C 2.385 178.494 176.117 -0.014 0.000 1.061 327 I CA 1.803 63.152 61.300 0.081 0.000 1.317 327 I CB -0.361 37.790 38.000 0.252 0.000 1.031 327 I HN 0.368 nan 8.210 nan 0.000 0.401 328 I N 0.331 120.865 120.570 -0.059 0.000 2.113 328 I HA -0.365 3.805 4.170 0.000 0.000 0.242 328 I C 2.545 178.486 176.117 -0.293 0.000 1.064 328 I CA 1.552 62.719 61.300 -0.222 0.000 1.320 328 I CB -0.545 37.337 38.000 -0.197 0.000 1.028 328 I HN 0.289 nan 8.210 nan 0.000 0.406 329 E N 0.580 120.612 120.200 -0.279 0.000 2.118 329 E HA -0.231 4.119 4.350 0.000 0.000 0.195 329 E C 2.263 178.596 176.600 -0.446 0.000 0.992 329 E CA 1.587 57.732 56.400 -0.425 0.000 0.804 329 E CB -0.242 29.300 29.700 -0.264 0.000 0.741 329 E HN 0.600 nan 8.360 nan 0.000 0.458 330 A N 0.120 122.806 122.820 -0.223 0.000 1.975 330 A HA -0.036 4.284 4.320 0.000 0.000 0.215 330 A C 1.381 178.944 177.584 -0.035 0.000 1.170 330 A CA 0.377 52.350 52.037 -0.106 0.000 0.656 330 A CB 0.267 19.238 19.000 -0.049 0.000 0.821 330 A HN 0.237 nan 8.150 nan 0.000 0.449 331 C N 0.976 120.239 119.300 -0.061 0.000 2.492 331 C HA 0.678 5.138 4.460 0.000 0.000 0.284 331 C C -0.330 174.677 174.990 0.028 0.000 1.082 331 C CA -0.470 58.550 59.018 0.003 0.000 1.555 331 C CB -1.734 25.999 27.740 -0.012 0.000 1.798 331 C HN 0.757 nan 8.230 nan 0.000 0.413 332 H N 0.091 119.088 119.070 -0.122 0.000 3.003 332 H HA 0.797 5.353 4.556 0.000 0.000 0.327 332 H C -1.801 173.469 175.328 -0.096 0.000 1.353 332 H CA -0.763 55.205 56.048 -0.134 0.000 1.142 332 H CB 1.341 31.022 29.762 -0.134 0.000 1.864 332 H HN 0.383 nan 8.280 nan 0.000 0.529 333 D N 0.048 120.288 120.400 -0.268 0.000 2.759 333 D HA 0.115 4.755 4.640 0.000 0.000 0.321 333 D C -0.163 175.996 176.300 -0.235 0.000 1.267 333 D CA -0.636 53.167 54.000 -0.328 0.000 0.933 333 D CB 0.303 40.990 40.800 -0.189 0.000 1.431 333 D HN 0.560 nan 8.370 nan 0.000 0.504 334 D N -0.661 119.631 120.400 -0.180 0.000 2.271 334 D HA -0.129 4.511 4.640 0.000 0.000 0.207 334 D C 0.841 177.095 176.300 -0.076 0.000 0.983 334 D CA 1.200 55.131 54.000 -0.115 0.000 0.878 334 D CB -0.444 40.305 40.800 -0.086 0.000 0.920 334 D HN 0.461 nan 8.370 nan 0.000 0.479 335 N N -0.778 117.878 118.700 -0.074 0.000 2.392 335 N HA 0.281 5.021 4.740 0.000 0.000 0.177 335 N C 0.857 176.344 175.510 -0.038 0.000 1.066 335 N CA 0.424 53.448 53.050 -0.043 0.000 0.895 335 N CB 0.887 39.353 38.487 -0.036 0.000 0.988 335 N HN 0.225 nan 8.380 nan 0.000 0.457 336 G N 0.169 108.933 108.800 -0.060 0.000 2.373 336 G HA2 0.083 4.043 3.960 0.000 0.000 0.250 336 G HA3 0.083 4.043 3.960 0.000 0.000 0.250 336 G C -1.395 173.445 174.900 -0.099 0.000 1.304 336 G CA -0.958 44.105 45.100 -0.062 0.000 0.948 336 G HN -0.038 nan 8.290 nan 0.000 0.474 337 I N 0.782 121.249 120.570 -0.171 0.000 2.764 337 I HA 0.456 4.626 4.170 0.000 0.000 0.294 337 I C 0.252 176.194 176.117 -0.292 0.000 1.045 337 I CA -0.293 60.802 61.300 -0.341 0.000 1.340 337 I CB 1.036 38.619 38.000 -0.694 0.000 1.436 337 I HN 0.313 nan 8.210 nan 0.000 0.567 338 I N 3.462 123.854 120.570 -0.296 0.000 2.956 338 I HA 0.156 4.326 4.170 0.000 0.000 0.311 338 I C -0.874 175.216 176.117 -0.045 0.000 1.436 338 I CA -0.404 60.813 61.300 -0.138 0.000 0.872 338 I CB 0.067 38.023 38.000 -0.073 0.000 2.099 338 I HN 0.552 nan 8.210 nan 0.000 0.624 339 W N 4.379 125.698 121.300 0.032 0.000 2.550 339 W HA -0.044 4.616 4.660 -0.000 0.000 0.339 339 W C -1.911 174.618 176.519 0.017 0.000 1.174 339 W CA -1.110 56.254 57.345 0.033 0.000 1.243 339 W CB -0.219 29.272 29.460 0.052 0.000 1.172 339 W HN 0.132 nan 8.180 nan 0.000 0.566 340 P HA -0.067 nan 4.420 nan 0.000 0.268 340 P C 0.530 177.923 177.300 0.155 0.000 1.205 340 P CA 0.139 63.348 63.100 0.182 0.000 0.771 340 P CB 0.851 32.643 31.700 0.153 0.000 0.858 341 E N 2.637 122.910 120.200 0.122 0.000 2.086 341 E HA -0.294 4.056 4.350 0.000 0.000 0.200 341 E C 1.919 178.566 176.600 0.078 0.000 1.012 341 E CA 2.273 58.751 56.400 0.129 0.000 0.812 341 E CB -0.513 29.277 29.700 0.150 0.000 0.743 341 E HN 0.539 nan 8.360 nan 0.000 0.453 342 A N -0.153 122.697 122.820 0.050 0.000 2.019 342 A HA -0.125 4.195 4.320 0.000 0.000 0.219 342 A C 2.155 179.707 177.584 -0.052 0.000 1.164 342 A CA 1.653 53.691 52.037 0.003 0.000 0.644 342 A CB -0.253 18.748 19.000 0.001 0.000 0.805 342 A HN 0.318 nan 8.150 nan 0.000 0.449 343 V N -4.667 115.203 119.914 -0.073 0.000 3.477 343 V HA 0.652 4.772 4.120 0.000 0.000 0.297 343 V C 0.926 176.775 176.094 -0.409 0.000 1.433 343 V CA -0.032 62.142 62.300 -0.209 0.000 1.052 343 V CB -0.951 30.753 31.823 -0.197 0.000 0.895 343 V HN 0.568 nan 8.190 nan 0.000 0.438 344 A N 2.810 125.462 122.820 -0.281 0.000 2.531 344 A HA 0.421 4.741 4.320 0.000 0.000 0.236 344 A C -0.422 176.938 177.584 -0.373 0.000 1.062 344 A CA -0.021 51.799 52.037 -0.362 0.000 0.760 344 A CB -0.192 18.819 19.000 0.018 0.000 0.995 344 A HN 0.448 nan 8.150 nan 0.000 0.501 345 P HA -0.003 nan 4.420 nan 0.000 0.219 345 P C -0.145 176.751 177.300 -0.673 0.000 1.150 345 P CA 1.225 64.038 63.100 -0.478 0.000 0.814 345 P CB 0.046 31.549 31.700 -0.329 0.000 0.787 346 F N -2.339 117.626 119.950 0.026 0.000 2.599 346 F HA 0.489 5.016 4.527 -0.000 0.000 0.311 346 F C 1.728 177.594 175.800 0.110 0.000 1.076 346 F CA -0.986 57.051 58.000 0.063 0.000 0.937 346 F CB 1.329 40.378 39.000 0.081 0.000 1.282 346 F HN -0.465 nan 8.300 nan 0.000 0.460 347 R N 0.179 120.873 120.500 0.324 0.000 2.127 347 R HA 0.302 4.642 4.340 0.000 0.000 0.217 347 R C -0.619 175.907 176.300 0.377 0.000 1.074 347 R CA 0.722 57.004 56.100 0.304 0.000 0.991 347 R CB 0.528 30.959 30.300 0.218 0.000 0.895 347 R HN 0.450 nan 8.270 nan 0.000 0.450 348 V N -1.057 119.042 119.914 0.307 0.000 3.049 348 V HA 0.415 4.535 4.120 0.000 0.000 0.309 348 V C -1.581 174.623 176.094 0.183 0.000 1.148 348 V CA -0.572 61.888 62.300 0.267 0.000 0.990 348 V CB 2.331 34.265 31.823 0.184 0.000 1.039 348 V HN 0.060 nan 8.190 nan 0.000 0.430 349 T N 5.683 120.337 114.554 0.167 0.000 2.879 349 T HA 0.621 4.971 4.350 0.000 0.000 0.290 349 T C -0.935 173.849 174.700 0.139 0.000 0.993 349 T CA -0.315 61.852 62.100 0.112 0.000 0.975 349 T CB 0.768 69.706 68.868 0.117 0.000 0.981 349 T HN 0.552 nan 8.240 nan 0.000 0.439 350 I N 5.817 126.465 120.570 0.129 0.000 2.312 350 I HA 0.353 4.523 4.170 0.000 0.000 0.291 350 I C -0.194 176.050 176.117 0.211 0.000 1.031 350 I CA -0.531 60.842 61.300 0.122 0.000 1.293 350 I CB 0.968 38.961 38.000 -0.012 0.000 1.403 350 I HN 0.421 nan 8.210 nan 0.000 0.484 351 L N 6.488 127.854 121.223 0.239 0.000 2.262 351 L HA 0.356 4.696 4.340 0.000 0.000 0.288 351 L C 0.097 177.093 176.870 0.210 0.000 1.035 351 L CA -0.543 54.446 54.840 0.248 0.000 0.820 351 L CB 0.630 42.879 42.059 0.316 0.000 1.204 351 L HN 0.556 nan 8.230 nan 0.000 0.424 352 N N 4.311 123.142 118.700 0.218 0.000 2.401 352 N HA 0.171 4.911 4.740 0.000 0.000 0.255 352 N C 0.345 175.904 175.510 0.082 0.000 1.110 352 N CA -0.108 53.048 53.050 0.176 0.000 0.949 352 N CB 1.166 39.834 38.487 0.303 0.000 1.110 352 N HN 0.624 nan 8.380 nan 0.000 0.490 353 L N 1.885 123.143 121.223 0.059 0.000 2.611 353 L HA 0.186 4.526 4.340 0.000 0.000 0.229 353 L C 0.443 177.301 176.870 -0.019 0.000 1.137 353 L CA 0.270 55.106 54.840 -0.007 0.000 0.901 353 L CB -0.020 42.049 42.059 0.016 0.000 1.098 353 L HN 0.345 nan 8.230 nan 0.000 0.456 354 K N 0.517 120.920 120.400 0.006 0.000 3.262 354 K HA 0.173 4.493 4.320 0.000 0.000 0.166 354 K C -0.344 176.261 176.600 0.009 0.000 1.091 354 K CA -0.305 55.981 56.287 -0.001 0.000 0.798 354 K CB 0.303 32.807 32.500 0.008 0.000 0.953 354 K HN -0.179 nan 8.250 nan 0.000 0.588 355 Q N 0.140 119.940 119.800 0.001 0.000 2.333 355 Q HA 0.248 4.588 4.340 0.000 0.000 0.299 355 Q C 1.163 177.167 176.000 0.007 0.000 1.067 355 Q CA 2.448 58.256 55.803 0.008 0.000 0.943 355 Q CB 0.388 29.114 28.738 -0.021 0.000 1.233 355 Q HN 0.676 nan 8.270 nan 0.000 0.401 356 G N 2.925 111.736 108.800 0.018 0.000 2.179 356 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 356 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 356 G C -0.290 174.621 174.900 0.017 0.000 0.977 356 G CA 0.236 45.344 45.100 0.013 0.000 0.641 356 G HN 0.795 nan 8.290 nan 0.000 0.533 357 D N 0.725 121.138 120.400 0.021 0.000 2.317 357 D HA 0.656 5.296 4.640 0.000 0.000 0.252 357 D C 1.608 177.921 176.300 0.023 0.000 1.174 357 D CA 0.624 54.635 54.000 0.019 0.000 0.866 357 D CB 0.854 41.664 40.800 0.017 0.000 1.127 357 D HN 0.551 nan 8.370 nan 0.000 0.467 358 A N 4.427 127.258 122.820 0.019 0.000 1.940 358 A HA -0.211 4.109 4.320 0.000 0.000 0.221 358 A C 2.050 179.645 177.584 0.018 0.000 1.190 358 A CA 2.596 54.644 52.037 0.019 0.000 0.647 358 A CB -0.850 18.159 19.000 0.014 0.000 0.821 358 A HN 0.704 nan 8.150 nan 0.000 0.457 359 A N -0.687 122.143 122.820 0.016 0.000 1.821 359 A HA -0.033 4.287 4.320 0.000 0.000 0.215 359 A C 2.489 180.081 177.584 0.014 0.000 1.214 359 A CA 2.848 54.893 52.037 0.013 0.000 0.608 359 A CB -1.632 17.376 19.000 0.013 0.000 0.862 359 A HN 0.913 nan 8.150 nan 0.000 0.448 360 T N -1.291 113.275 114.554 0.020 0.000 2.699 360 T HA -0.232 4.118 4.350 0.000 0.000 0.268 360 T C 1.330 176.044 174.700 0.023 0.000 1.036 360 T CA 2.007 64.121 62.100 0.023 0.000 1.147 360 T CB -0.842 68.049 68.868 0.037 0.000 0.862 360 T HN 0.394 nan 8.240 nan 0.000 0.446 361 D N 2.288 122.713 120.400 0.043 0.000 2.108 361 D HA -0.002 4.638 4.640 0.000 0.000 0.190 361 D C 2.581 178.894 176.300 0.021 0.000 0.995 361 D CA 1.789 55.828 54.000 0.064 0.000 0.834 361 D CB -0.877 39.965 40.800 0.069 0.000 0.967 361 D HN 0.549 nan 8.370 nan 0.000 0.446 362 A N 0.739 123.568 122.820 0.015 0.000 1.892 362 A HA -0.130 4.190 4.320 0.000 0.000 0.218 362 A C 2.283 179.855 177.584 -0.020 0.000 1.188 362 A CA 2.709 54.748 52.037 0.004 0.000 0.631 362 A CB -1.100 17.904 19.000 0.007 0.000 0.822 362 A HN 0.256 nan 8.150 nan 0.000 0.447 363 A N -1.157 121.648 122.820 -0.024 0.000 1.908 363 A HA -0.196 4.124 4.320 0.000 0.000 0.218 363 A C 2.345 179.877 177.584 -0.088 0.000 1.181 363 A CA 1.811 53.824 52.037 -0.040 0.000 0.627 363 A CB -1.279 17.707 19.000 -0.024 0.000 0.818 363 A HN 0.621 nan 8.150 nan 0.000 0.445 364 C N -0.794 118.419 119.300 -0.146 0.000 2.453 364 C HA -0.066 4.394 4.460 0.000 0.000 0.277 364 C C 2.315 177.077 174.990 -0.381 0.000 1.262 364 C CA 1.002 59.806 59.018 -0.357 0.000 1.718 364 C CB -1.190 26.194 27.740 -0.593 0.000 2.031 364 C HN 0.598 nan 8.230 nan 0.000 0.480 365 D N -0.043 120.230 120.400 -0.212 0.000 2.271 365 D HA -0.161 4.479 4.640 0.000 0.000 0.207 365 D C 2.184 178.492 176.300 0.012 0.000 0.983 365 D CA 1.147 55.121 54.000 -0.042 0.000 0.878 365 D CB -0.346 40.477 40.800 0.039 0.000 0.920 365 D HN 0.635 nan 8.370 nan 0.000 0.479 366 Q N -0.740 119.038 119.800 -0.036 0.000 2.200 366 Q HA -0.021 4.319 4.340 0.000 0.000 0.197 366 Q C 2.123 178.104 176.000 -0.031 0.000 0.953 366 Q CA 0.029 55.818 55.803 -0.025 0.000 0.851 366 Q CB 0.123 28.843 28.738 -0.031 0.000 0.938 366 Q HN 0.113 nan 8.270 nan 0.000 0.488 367 L N 0.296 121.489 121.223 -0.050 0.000 2.012 367 L HA -0.224 4.116 4.340 0.000 0.000 0.210 367 L C 2.241 179.105 176.870 -0.011 0.000 1.073 367 L CA 1.783 56.596 54.840 -0.045 0.000 0.748 367 L CB -1.017 41.005 42.059 -0.063 0.000 0.891 367 L HN 0.336 nan 8.230 nan 0.000 0.431 368 Y N 0.368 120.569 120.300 -0.164 0.000 2.053 368 Y HA -0.327 4.223 4.550 -0.000 0.000 0.277 368 Y C 2.910 178.757 175.900 -0.089 0.000 1.159 368 Y CA 2.035 60.060 58.100 -0.124 0.000 1.125 368 Y CB -0.380 37.996 38.460 -0.140 0.000 0.969 368 Y HN 0.057 nan 8.280 nan 0.000 0.492 369 R N 0.306 120.747 120.500 -0.098 0.000 2.120 369 R HA -0.180 4.160 4.340 0.000 0.000 0.234 369 R C 2.073 178.268 176.300 -0.176 0.000 1.123 369 R CA 1.970 57.950 56.100 -0.200 0.000 0.975 369 R CB -0.183 30.074 30.300 -0.072 0.000 0.866 369 R HN 0.578 nan 8.270 nan 0.000 0.446 370 E N -0.160 119.974 120.200 -0.111 0.000 2.122 370 E HA -0.093 4.257 4.350 0.000 0.000 0.190 370 E C 2.066 178.611 176.600 -0.092 0.000 0.977 370 E CA 0.664 57.011 56.400 -0.090 0.000 0.820 370 E CB 0.067 29.729 29.700 -0.063 0.000 0.770 370 E HN 0.252 nan 8.360 nan 0.000 0.462 371 L N 0.526 121.693 121.223 -0.092 0.000 2.056 371 L HA -0.161 4.179 4.340 0.000 0.000 0.207 371 L C 2.636 179.454 176.870 -0.086 0.000 1.078 371 L CA 0.932 55.728 54.840 -0.075 0.000 0.749 371 L CB -0.437 41.595 42.059 -0.046 0.000 0.901 371 L HN 0.094 nan 8.230 nan 0.000 0.433 372 S N -0.089 115.517 115.700 -0.157 0.000 2.365 372 S HA -0.267 4.203 4.470 0.000 0.000 0.225 372 S C 2.175 176.707 174.600 -0.113 0.000 1.039 372 S CA 1.459 59.560 58.200 -0.164 0.000 1.033 372 S CB -0.235 62.724 63.200 -0.401 0.000 0.887 372 S HN 0.437 nan 8.310 nan 0.000 0.447 373 A N 1.101 123.842 122.820 -0.131 0.000 1.978 373 A HA -0.062 4.258 4.320 0.000 0.000 0.220 373 A C 1.793 179.343 177.584 -0.057 0.000 1.170 373 A CA 1.468 53.452 52.037 -0.088 0.000 0.636 373 A CB -0.323 18.625 19.000 -0.087 0.000 0.810 373 A HN 0.454 nan 8.150 nan 0.000 0.448 374 K N -0.748 119.618 120.400 -0.056 0.000 2.437 374 K HA 0.228 4.548 4.320 0.000 0.000 0.198 374 K C 0.881 177.463 176.600 -0.029 0.000 1.024 374 K CA 0.366 56.627 56.287 -0.042 0.000 1.148 374 K CB -0.800 31.672 32.500 -0.047 0.000 0.860 374 K HN 0.756 nan 8.250 nan 0.000 0.515 375 G N 1.183 109.970 108.800 -0.022 0.000 2.314 375 G HA2 -0.226 3.734 3.960 0.000 0.000 0.292 375 G HA3 -0.226 3.734 3.960 0.000 0.000 0.292 375 G C -0.188 174.716 174.900 0.007 0.000 1.059 375 G CA 0.158 45.257 45.100 -0.002 0.000 0.982 375 G HN 0.116 nan 8.290 nan 0.000 0.505 376 V N 0.748 120.667 119.914 0.009 0.000 2.370 376 V HA 0.317 4.437 4.120 0.000 0.000 0.283 376 V C 0.099 176.242 176.094 0.082 0.000 1.023 376 V CA -1.195 61.124 62.300 0.030 0.000 0.857 376 V CB 1.684 33.510 31.823 0.007 0.000 0.985 376 V HN 0.321 nan 8.190 nan 0.000 0.443 377 D N 3.483 123.957 120.400 0.124 0.000 2.412 377 D HA 0.219 4.859 4.640 0.000 0.000 0.257 377 D C -0.251 176.249 176.300 0.335 0.000 1.217 377 D CA 0.615 54.756 54.000 0.235 0.000 0.897 377 D CB 1.620 42.531 40.800 0.186 0.000 1.132 377 D HN 0.318 nan 8.370 nan 0.000 0.493 378 V N 4.052 124.155 119.914 0.315 0.000 2.709 378 V HA 0.495 4.615 4.120 0.000 0.000 0.308 378 V C -1.435 174.618 176.094 -0.068 0.000 1.062 378 V CA -0.910 61.487 62.300 0.161 0.000 0.901 378 V CB 2.180 34.085 31.823 0.136 0.000 1.003 378 V HN 0.339 nan 8.190 nan 0.000 0.425 379 L N 7.472 128.499 121.223 -0.328 0.000 2.342 379 L HA 0.565 4.905 4.340 0.000 0.000 0.276 379 L C -1.427 175.369 176.870 -0.124 0.000 0.997 379 L CA -0.379 54.122 54.840 -0.565 0.000 0.838 379 L CB 1.423 42.724 42.059 -1.264 0.000 1.224 379 L HN 0.745 nan 8.230 nan 0.000 0.416 380 Y N 4.359 124.511 120.300 -0.247 0.000 2.425 380 Y HA 0.325 4.875 4.550 0.000 0.000 0.347 380 Y C -0.251 175.519 175.900 -0.217 0.000 0.976 380 Y CA -1.252 56.691 58.100 -0.261 0.000 1.190 380 Y CB 0.577 38.695 38.460 -0.570 0.000 1.136 380 Y HN 0.716 nan 8.280 nan 0.000 0.517 381 D N 5.334 125.760 120.400 0.042 0.000 2.517 381 D HA 0.031 4.671 4.640 0.000 0.000 0.220 381 D C -0.052 176.090 176.300 -0.262 0.000 1.158 381 D CA -0.111 53.824 54.000 -0.107 0.000 0.992 381 D CB -0.066 40.742 40.800 0.014 0.000 1.058 381 D HN 0.663 nan 8.370 nan 0.000 0.516 382 D N 1.484 121.484 120.400 -0.667 0.000 2.395 382 D HA -0.011 4.629 4.640 0.000 0.000 0.226 382 D C -0.115 175.983 176.300 -0.336 0.000 1.146 382 D CA -0.343 53.195 54.000 -0.771 0.000 0.830 382 D CB -0.470 39.519 40.800 -1.352 0.000 0.958 382 D HN 0.075 nan 8.370 nan 0.000 0.501 383 T N 0.920 115.348 114.554 -0.211 0.000 2.926 383 T HA 0.022 4.372 4.350 0.000 0.000 0.307 383 T C 0.118 174.760 174.700 -0.095 0.000 1.059 383 T CA -0.267 61.759 62.100 -0.123 0.000 1.122 383 T CB 1.156 69.975 68.868 -0.081 0.000 0.972 383 T HN 0.066 nan 8.240 nan 0.000 0.545 384 D N 2.688 123.044 120.400 -0.073 0.000 2.545 384 D HA 0.120 4.760 4.640 0.000 0.000 0.227 384 D C 0.043 176.311 176.300 -0.053 0.000 1.150 384 D CA 0.154 54.120 54.000 -0.056 0.000 1.046 384 D CB -0.073 40.701 40.800 -0.044 0.000 1.098 384 D HN 0.371 nan 8.370 nan 0.000 0.502 385 Q N 1.187 120.950 119.800 -0.062 0.000 2.501 385 Q HA 0.455 4.795 4.340 0.000 0.000 0.288 385 Q C -0.601 175.344 176.000 -0.092 0.000 1.051 385 Q CA -1.154 54.607 55.803 -0.070 0.000 0.788 385 Q CB 1.629 30.325 28.738 -0.070 0.000 1.469 385 Q HN 0.170 nan 8.270 nan 0.000 0.416 386 R N -0.060 120.378 120.500 -0.103 0.000 2.679 386 R HA 0.257 4.597 4.340 0.000 0.000 0.269 386 R C 0.883 177.043 176.300 -0.233 0.000 1.076 386 R CA 0.844 56.861 56.100 -0.138 0.000 1.160 386 R CB 0.254 30.485 30.300 -0.114 0.000 1.054 386 R HN 0.819 nan 8.270 nan 0.000 0.507 387 A N 1.743 124.375 122.820 -0.314 0.000 1.859 387 A HA -0.205 4.115 4.320 0.000 0.000 0.218 387 A C 2.203 179.272 177.584 -0.858 0.000 1.209 387 A CA 2.283 53.936 52.037 -0.640 0.000 0.639 387 A CB -1.719 16.947 19.000 -0.557 0.000 0.835 387 A HN 0.837 nan 8.150 nan 0.000 0.450 388 G N -0.813 107.695 108.800 -0.487 0.000 2.505 388 G HA2 -0.110 3.850 3.960 0.000 0.000 0.220 388 G HA3 -0.110 3.850 3.960 0.000 0.000 0.220 388 G C 1.736 176.533 174.900 -0.172 0.000 1.145 388 G CA 1.968 46.917 45.100 -0.251 0.000 0.761 388 G HN 1.002 nan 8.290 nan 0.000 0.571 389 A N 0.563 123.278 122.820 -0.175 0.000 1.902 389 A HA 0.014 4.335 4.320 0.000 0.000 0.217 389 A C 2.334 179.870 177.584 -0.080 0.000 1.181 389 A CA 1.919 53.897 52.037 -0.098 0.000 0.623 389 A CB -0.323 18.624 19.000 -0.088 0.000 0.818 389 A HN 0.380 nan 8.150 nan 0.000 0.443 390 K N -1.023 119.278 120.400 -0.164 0.000 2.097 390 K HA -0.050 4.270 4.320 0.000 0.000 0.205 390 K C 1.765 178.415 176.600 0.084 0.000 1.050 390 K CA 1.390 57.632 56.287 -0.074 0.000 0.938 390 K CB -0.363 32.059 32.500 -0.131 0.000 0.718 390 K HN 0.640 nan 8.250 nan 0.000 0.442 391 F N 1.254 121.189 119.950 -0.026 0.000 2.075 391 F HA -0.233 4.295 4.527 0.000 0.000 0.297 391 F C 2.738 178.542 175.800 0.007 0.000 1.113 391 F CA 0.328 58.315 58.000 -0.022 0.000 1.218 391 F CB -0.450 38.512 39.000 -0.063 0.000 0.984 391 F HN 0.060 nan 8.300 nan 0.000 0.472 392 A N 0.474 123.407 122.820 0.189 0.000 1.870 392 A HA -0.290 4.030 4.320 0.000 0.000 0.219 392 A C 2.119 179.757 177.584 0.091 0.000 1.224 392 A CA 2.852 54.951 52.037 0.103 0.000 0.650 392 A CB -1.508 17.523 19.000 0.053 0.000 0.836 392 A HN 0.365 nan 8.150 nan 0.000 0.454 393 T N -0.120 114.483 114.554 0.082 0.000 2.684 393 T HA -0.023 4.327 4.350 0.000 0.000 0.267 393 T C 2.230 176.999 174.700 0.114 0.000 1.036 393 T CA 1.960 64.109 62.100 0.083 0.000 1.148 393 T CB -0.613 68.298 68.868 0.071 0.000 0.863 393 T HN 0.688 nan 8.240 nan 0.000 0.436 394 A N 1.973 124.878 122.820 0.143 0.000 1.873 394 A HA -0.228 4.092 4.320 0.000 0.000 0.218 394 A C 2.123 179.790 177.584 0.137 0.000 1.193 394 A CA 2.206 54.342 52.037 0.165 0.000 0.629 394 A CB -0.951 18.177 19.000 0.214 0.000 0.826 394 A HN 0.387 nan 8.150 nan 0.000 0.447 395 D N -0.604 119.865 120.400 0.115 0.000 2.106 395 D HA -0.158 4.482 4.640 0.000 0.000 0.191 395 D C 1.845 178.168 176.300 0.038 0.000 0.997 395 D CA 1.458 55.496 54.000 0.064 0.000 0.834 395 D CB -0.554 40.277 40.800 0.051 0.000 0.956 395 D HN 0.307 nan 8.370 nan 0.000 0.448 396 L N 1.188 122.440 121.223 0.049 0.000 1.990 396 L HA -0.170 4.170 4.340 0.000 0.000 0.213 396 L C 2.132 179.022 176.870 0.032 0.000 1.072 396 L CA 1.662 56.521 54.840 0.030 0.000 0.755 396 L CB -0.731 41.355 42.059 0.045 0.000 0.889 396 L HN 0.258 nan 8.230 nan 0.000 0.432 397 I N -4.213 116.418 120.570 0.101 0.000 3.059 397 I HA 0.306 4.476 4.170 0.000 0.000 0.270 397 I C 1.588 177.832 176.117 0.211 0.000 1.238 397 I CA 0.714 62.125 61.300 0.185 0.000 1.478 397 I CB -0.485 37.673 38.000 0.264 0.000 1.097 397 I HN 0.385 nan 8.210 nan 0.000 0.455 398 G N 1.918 110.788 108.800 0.116 0.000 2.157 398 G HA2 -0.192 3.768 3.960 0.000 0.000 0.239 398 G HA3 -0.192 3.768 3.960 0.000 0.000 0.239 398 G C 0.175 175.243 174.900 0.280 0.000 0.982 398 G CA 0.030 45.148 45.100 0.031 0.000 0.650 398 G HN 0.333 nan 8.290 nan 0.000 0.527 399 I N 0.726 121.509 120.570 0.356 0.000 2.906 399 I HA 0.006 4.176 4.170 0.000 0.000 0.302 399 I C -0.385 175.853 176.117 0.202 0.000 1.220 399 I CA -1.010 60.492 61.300 0.336 0.000 1.441 399 I CB -0.107 38.077 38.000 0.306 0.000 1.336 399 I HN -0.058 nan 8.210 nan 0.000 0.565 400 P HA -0.081 nan 4.420 nan 0.000 0.219 400 P C -0.579 176.526 177.300 -0.325 0.000 1.150 400 P CA 1.250 64.306 63.100 -0.072 0.000 0.814 400 P CB 0.212 31.898 31.700 -0.023 0.000 0.787 401 W N -0.285 121.069 121.300 0.089 0.000 2.702 401 W HA 0.506 5.165 4.660 -0.000 0.000 0.331 401 W C -0.271 176.274 176.519 0.044 0.000 1.049 401 W CA -0.526 56.846 57.345 0.044 0.000 1.230 401 W CB 1.233 30.711 29.460 0.031 0.000 1.408 401 W HN -0.301 nan 8.180 nan 0.000 0.492 402 Q N 2.861 122.789 119.800 0.214 0.000 2.333 402 Q HA 0.590 4.930 4.340 0.000 0.000 0.267 402 Q C -0.787 175.203 176.000 -0.018 0.000 1.012 402 Q CA -0.880 54.994 55.803 0.118 0.000 0.824 402 Q CB 2.528 31.329 28.738 0.105 0.000 1.290 402 Q HN 0.417 nan 8.270 nan 0.000 0.449 403 I N 2.679 123.277 120.570 0.046 0.000 2.330 403 I HA 0.245 4.415 4.170 0.000 0.000 0.289 403 I C -0.484 175.705 176.117 0.119 0.000 1.001 403 I CA -0.557 60.740 61.300 -0.006 0.000 1.193 403 I CB 0.783 38.798 38.000 0.024 0.000 1.345 403 I HN 0.525 nan 8.210 nan 0.000 0.461 404 H N 5.344 124.477 119.070 0.104 0.000 2.705 404 H HA 0.343 4.899 4.556 0.000 0.000 0.291 404 H C -0.614 174.774 175.328 0.099 0.000 1.085 404 H CA -0.848 55.282 56.048 0.138 0.000 1.357 404 H CB 1.144 30.994 29.762 0.146 0.000 1.419 404 H HN 0.265 nan 8.280 nan 0.000 0.462 405 V N 4.202 124.242 119.914 0.209 0.000 2.318 405 V HA 0.381 4.501 4.120 0.000 0.000 0.271 405 V C 0.712 176.875 176.094 0.114 0.000 1.030 405 V CA -0.497 61.874 62.300 0.119 0.000 0.844 405 V CB 1.078 32.938 31.823 0.061 0.000 1.015 405 V HN 0.936 nan 8.190 nan 0.000 0.460 406 G N 5.094 113.957 108.800 0.105 0.000 2.473 406 G HA2 0.634 4.594 3.960 0.000 0.000 0.321 406 G HA3 0.634 4.594 3.960 0.000 0.000 0.321 406 G C -2.225 172.708 174.900 0.056 0.000 1.200 406 G CA -1.406 43.744 45.100 0.083 0.000 0.963 406 G HN 0.494 nan 8.290 nan 0.000 0.483 407 P HA -0.073 nan 4.420 nan 0.000 0.214 407 P C 1.874 179.191 177.300 0.029 0.000 1.162 407 P CA 0.757 63.876 63.100 0.030 0.000 0.879 407 P CB 0.218 31.932 31.700 0.023 0.000 0.786 408 R N -0.022 120.496 120.500 0.031 0.000 2.083 408 R HA -0.111 4.229 4.340 0.000 0.000 0.237 408 R C 2.398 178.716 176.300 0.031 0.000 1.137 408 R CA 2.261 58.378 56.100 0.029 0.000 0.951 408 R CB -1.434 28.884 30.300 0.030 0.000 0.851 408 R HN 0.158 nan 8.270 nan 0.000 0.434 409 G N 0.829 109.654 108.800 0.041 0.000 2.418 409 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 409 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 409 G C 1.288 176.208 174.900 0.033 0.000 1.158 409 G CA 0.792 45.917 45.100 0.042 0.000 0.771 409 G HN 0.349 nan 8.290 nan 0.000 0.545 410 L N 1.117 122.360 121.223 0.033 0.000 2.240 410 L HA 0.375 4.715 4.340 0.000 0.000 0.211 410 L C 2.822 179.703 176.870 0.017 0.000 1.106 410 L CA 1.510 56.364 54.840 0.024 0.000 0.793 410 L CB -0.402 41.671 42.059 0.024 0.000 0.927 410 L HN 0.187 nan 8.230 nan 0.000 0.446 411 A N -0.029 122.802 122.820 0.018 0.000 2.225 411 A HA -0.142 4.178 4.320 0.000 0.000 0.215 411 A C 1.453 179.044 177.584 0.012 0.000 1.164 411 A CA 1.473 53.519 52.037 0.014 0.000 0.710 411 A CB -0.687 18.322 19.000 0.015 0.000 0.780 411 A HN 0.744 nan 8.150 nan 0.000 0.473 412 E N -2.967 117.240 120.200 0.013 0.000 3.029 412 E HA 0.405 4.755 4.350 0.000 0.000 0.196 412 E C 0.635 177.240 176.600 0.009 0.000 0.973 412 E CA 0.157 56.563 56.400 0.010 0.000 1.242 412 E CB -0.533 29.174 29.700 0.011 0.000 1.056 412 E HN 0.748 nan 8.360 nan 0.000 0.469 413 G N 1.273 110.078 108.800 0.008 0.000 2.159 413 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 413 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 413 G C 0.067 174.970 174.900 0.005 0.000 0.977 413 G CA 0.547 45.649 45.100 0.004 0.000 0.652 413 G HN 0.225 nan 8.290 nan 0.000 0.531 414 K N -0.060 120.347 120.400 0.011 0.000 2.123 414 K HA 0.739 5.059 4.320 0.000 0.000 0.259 414 K C 0.215 176.827 176.600 0.021 0.000 0.960 414 K CA -0.129 56.166 56.287 0.013 0.000 0.872 414 K CB 2.345 34.855 32.500 0.017 0.000 1.079 414 K HN 0.757 nan 8.250 nan 0.000 0.440 415 V N -1.282 118.643 119.914 0.019 0.000 2.925 415 V HA 0.483 4.603 4.120 0.000 0.000 0.311 415 V C -0.805 175.304 176.094 0.025 0.000 1.104 415 V CA -1.045 61.274 62.300 0.032 0.000 0.954 415 V CB 1.764 33.601 31.823 0.024 0.000 1.022 415 V HN 0.808 nan 8.190 nan 0.000 0.427 416 E N 2.449 122.674 120.200 0.042 0.000 2.229 416 E HA 0.508 4.858 4.350 0.000 0.000 0.283 416 E C -1.348 175.195 176.600 -0.094 0.000 1.030 416 E CA -0.727 55.677 56.400 0.006 0.000 0.836 416 E CB 1.620 31.363 29.700 0.071 0.000 1.068 416 E HN 0.737 nan 8.360 nan 0.000 0.401 417 L N 5.089 126.275 121.223 -0.062 0.000 2.295 417 L HA 0.409 4.749 4.340 0.000 0.000 0.285 417 L C -0.995 175.865 176.870 -0.016 0.000 1.035 417 L CA -0.185 54.635 54.840 -0.033 0.000 0.806 417 L CB 1.195 43.279 42.059 0.042 0.000 1.214 417 L HN 0.455 nan 8.230 nan 0.000 0.426 418 K N 5.341 125.711 120.400 -0.050 0.000 2.502 418 K HA 0.361 4.681 4.320 0.000 0.000 0.254 418 K C -0.799 175.780 176.600 -0.036 0.000 0.947 418 K CA -0.780 55.477 56.287 -0.050 0.000 0.834 418 K CB 1.206 33.614 32.500 -0.154 0.000 1.112 418 K HN 0.740 nan 8.250 nan 0.000 0.427 419 R N 3.201 123.597 120.500 -0.172 0.000 2.347 419 R HA 0.038 4.378 4.340 0.000 0.000 0.304 419 R C 1.050 177.136 176.300 -0.357 0.000 1.072 419 R CA 0.017 55.759 56.100 -0.596 0.000 0.980 419 R CB 0.642 30.495 30.300 -0.746 0.000 0.986 419 R HN 0.606 nan 8.270 nan 0.000 0.448 420 R N 2.507 122.794 120.500 -0.354 0.000 2.092 420 R HA -0.073 4.267 4.340 0.000 0.000 0.231 420 R C 1.354 177.554 176.300 -0.166 0.000 1.119 420 R CA 2.093 58.079 56.100 -0.190 0.000 0.970 420 R CB -0.203 30.023 30.300 -0.123 0.000 0.864 420 R HN 0.788 nan 8.270 nan 0.000 0.440 421 S N 0.796 116.374 115.700 -0.204 0.000 2.422 421 S HA -0.225 4.245 4.470 0.000 0.000 0.248 421 S C 1.084 175.617 174.600 -0.111 0.000 1.069 421 S CA 2.084 60.199 58.200 -0.142 0.000 1.214 421 S CB -0.419 62.688 63.200 -0.156 0.000 1.122 421 S HN 0.773 nan 8.310 nan 0.000 0.432 422 D N -1.437 118.890 120.400 -0.121 0.000 2.500 422 D HA 0.275 4.915 4.640 0.000 0.000 0.217 422 D C 0.962 177.214 176.300 -0.080 0.000 1.159 422 D CA 0.695 54.644 54.000 -0.085 0.000 0.828 422 D CB -0.420 40.339 40.800 -0.069 0.000 1.039 422 D HN 0.534 nan 8.370 nan 0.000 0.512 423 G N 0.817 109.558 108.800 -0.099 0.000 2.198 423 G HA2 -0.144 3.816 3.960 0.000 0.000 0.260 423 G HA3 -0.144 3.816 3.960 0.000 0.000 0.260 423 G C 0.556 175.419 174.900 -0.062 0.000 1.025 423 G CA 0.155 45.206 45.100 -0.080 0.000 0.769 423 G HN 0.825 nan 8.290 nan 0.000 0.507 424 A N -0.483 122.298 122.820 -0.066 0.000 2.511 424 A HA 0.693 5.013 4.320 0.000 0.000 0.242 424 A C 0.855 178.432 177.584 -0.013 0.000 1.069 424 A CA 0.656 52.675 52.037 -0.029 0.000 0.763 424 A CB 0.321 19.311 19.000 -0.017 0.000 1.001 424 A HN 0.677 nan 8.150 nan 0.000 0.498 425 R N 0.278 120.781 120.500 0.005 0.000 2.912 425 R HA 0.765 5.105 4.340 0.000 0.000 0.262 425 R C -0.903 175.415 176.300 0.031 0.000 1.057 425 R CA -0.675 55.432 56.100 0.012 0.000 0.981 425 R CB 1.946 32.245 30.300 -0.002 0.000 1.201 425 R HN 0.849 nan 8.270 nan 0.000 0.484 426 E N 0.968 121.186 120.200 0.030 0.000 2.506 426 E HA 0.110 4.460 4.350 0.000 0.000 0.308 426 E C -1.717 174.894 176.600 0.019 0.000 0.931 426 E CA -0.552 55.866 56.400 0.030 0.000 0.800 426 E CB 1.224 30.951 29.700 0.045 0.000 1.292 426 E HN 0.356 nan 8.360 nan 0.000 0.401 427 N N 4.376 123.086 118.700 0.017 0.000 2.411 427 N HA 0.354 5.094 4.740 0.000 0.000 0.259 427 N C -1.181 174.334 175.510 0.009 0.000 1.103 427 N CA 0.210 53.270 53.050 0.016 0.000 0.954 427 N CB 0.451 38.950 38.487 0.021 0.000 1.085 427 N HN 0.426 nan 8.380 nan 0.000 0.485 428 L N 1.394 122.619 121.223 0.003 0.000 2.341 428 L HA 0.698 5.038 4.340 0.000 0.000 0.267 428 L C 0.308 177.174 176.870 -0.006 0.000 1.009 428 L CA -1.366 53.470 54.840 -0.006 0.000 0.819 428 L CB 1.763 43.811 42.059 -0.018 0.000 1.323 428 L HN 0.413 nan 8.230 nan 0.000 0.425 429 A N 1.229 124.043 122.820 -0.010 0.000 2.407 429 A HA 0.344 4.664 4.320 0.000 0.000 0.248 429 A C 0.949 178.522 177.584 -0.018 0.000 1.082 429 A CA -0.272 51.758 52.037 -0.011 0.000 0.785 429 A CB 0.345 19.339 19.000 -0.011 0.000 1.020 429 A HN 0.745 nan 8.150 nan 0.000 0.489 430 L N 2.187 123.399 121.223 -0.017 0.000 1.990 430 L HA -0.273 4.067 4.340 0.000 0.000 0.213 430 L C 3.029 179.880 176.870 -0.032 0.000 1.072 430 L CA 2.657 57.482 54.840 -0.025 0.000 0.755 430 L CB -0.999 41.047 42.059 -0.022 0.000 0.889 430 L HN 0.837 nan 8.230 nan 0.000 0.432 431 A N -0.391 122.412 122.820 -0.028 0.000 1.892 431 A HA -0.307 4.013 4.320 0.000 0.000 0.218 431 A C 2.046 179.607 177.584 -0.039 0.000 1.188 431 A CA 2.256 54.274 52.037 -0.032 0.000 0.631 431 A CB -0.887 18.098 19.000 -0.026 0.000 0.822 431 A HN 0.471 nan 8.150 nan 0.000 0.447 432 D N -0.724 119.655 120.400 -0.037 0.000 2.172 432 D HA -0.133 4.507 4.640 0.000 0.000 0.196 432 D C 1.928 178.191 176.300 -0.062 0.000 0.999 432 D CA 1.459 55.434 54.000 -0.043 0.000 0.856 432 D CB -0.489 40.291 40.800 -0.034 0.000 0.934 432 D HN 0.225 nan 8.370 nan 0.000 0.453 433 V N 0.195 120.071 119.914 -0.063 0.000 2.346 433 V HA -0.166 3.954 4.120 0.000 0.000 0.244 433 V C 2.454 178.485 176.094 -0.104 0.000 1.037 433 V CA 0.917 63.165 62.300 -0.086 0.000 1.029 433 V CB 0.022 31.805 31.823 -0.066 0.000 0.663 433 V HN 0.022 nan 8.190 nan 0.000 0.454 434 V N 0.597 120.463 119.914 -0.081 0.000 2.407 434 V HA -0.148 3.972 4.120 0.000 0.000 0.248 434 V C 2.010 178.051 176.094 -0.088 0.000 1.055 434 V CA 1.499 63.751 62.300 -0.081 0.000 1.049 434 V CB -1.438 30.348 31.823 -0.062 0.000 0.662 434 V HN 0.560 nan 8.190 nan 0.000 0.455 435 A N -0.233 122.538 122.820 -0.082 0.000 3.188 435 A HA 0.234 4.554 4.320 0.000 0.000 0.158 435 A C 1.768 179.283 177.584 -0.114 0.000 1.832 435 A CA 1.133 53.121 52.037 -0.081 0.000 1.046 435 A CB -0.503 18.459 19.000 -0.064 0.000 1.770 435 A HN 0.431 nan 8.150 nan 0.000 0.817 436 R N -2.192 118.242 120.500 -0.111 0.000 1.470 436 R HA -0.271 4.069 4.340 0.000 0.000 0.079 436 R C 1.232 177.395 176.300 -0.228 0.000 0.955 436 R CA 2.797 58.806 56.100 -0.151 0.000 0.737 436 R CB -2.085 28.120 30.300 -0.158 0.000 0.546 436 R HN 0.520 nan 8.270 nan 0.000 0.339 437 L N 1.370 122.418 121.223 -0.293 0.000 2.549 437 L HA -0.018 4.322 4.340 0.000 0.000 0.230 437 L C 0.804 177.540 176.870 -0.224 0.000 1.162 437 L CA 1.156 55.770 54.840 -0.377 0.000 0.834 437 L CB -0.626 41.206 42.059 -0.378 0.000 0.947 437 L HN 0.711 nan 8.230 nan 0.000 0.452 438 T N 0.000 114.463 114.554 -0.151 0.000 3.816 438 T HA 0.000 4.350 4.350 0.000 0.000 0.228 438 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 438 T CB 0.000 68.823 68.868 -0.075 0.000 0.612 438 T HN 0.000 nan 8.240 nan 0.000 0.658