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 1yx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE IGDEPLENYL DTEYFGTIGI GTPAQDFTVI FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE SDHNQFNPDD SSTFEATSQE LSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISA SGATPVFDNL WDQGLVSQDL DATA SEQUENCE FSVYLSSNDD SGSVVLLGGI DSSYYTGSLN WVPVSVEGYW QITLDSITMD DATA SEQUENCE GETIAcSGGc QAIVDTGTSL LTGPTSAIAX NIQSDIGASE NSDGEMVISc DATA SEQUENCE SSIDSLPDIV FTINGVQYPL SPSAYILQDD DScTSGFEGM DVPTSSGELW DATA SEQUENCE ILGDVFIRQY YTVFDRANNK VGLAPVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.191 176.117 0.123 0.000 1.063 1 I CA 0.000 61.382 61.300 0.137 0.000 1.566 1 I CB 0.000 38.077 38.000 0.128 0.000 1.214 2 G N 2.801 111.685 108.800 0.139 0.000 2.356 2 G HA2 0.513 4.473 3.960 0.000 0.000 0.298 2 G HA3 0.513 4.473 3.960 0.000 0.000 0.298 2 G C -1.218 173.740 174.900 0.097 0.000 1.145 2 G CA 0.004 45.172 45.100 0.115 0.000 0.850 2 G HN 0.540 nan 8.290 nan 0.000 0.487 3 D N 0.524 120.966 120.400 0.070 0.000 2.425 3 D HA 0.386 5.026 4.640 0.000 0.000 0.240 3 D C -0.748 175.557 176.300 0.008 0.000 1.080 3 D CA -0.530 53.498 54.000 0.046 0.000 0.836 3 D CB 1.928 42.763 40.800 0.059 0.000 1.125 3 D HN 0.325 nan 8.370 nan 0.000 0.525 4 E N 4.692 124.860 120.200 -0.053 0.000 2.255 4 E HA 0.364 4.714 4.350 0.000 0.000 0.245 4 E C -2.586 173.899 176.600 -0.192 0.000 0.909 4 E CA -2.239 54.084 56.400 -0.128 0.000 0.747 4 E CB 1.403 30.966 29.700 -0.227 0.000 1.215 4 E HN 0.151 nan 8.360 nan 0.000 0.424 5 P HA 0.095 nan 4.420 nan 0.000 0.271 5 P C -0.611 176.603 177.300 -0.143 0.000 1.216 5 P CA -0.026 63.019 63.100 -0.092 0.000 0.771 5 P CB 0.829 32.513 31.700 -0.028 0.000 0.864 6 L N 2.231 123.368 121.223 -0.144 0.000 2.329 6 L HA 0.407 4.747 4.340 0.000 0.000 0.279 6 L C 0.846 177.632 176.870 -0.138 0.000 1.014 6 L CA -0.791 53.956 54.840 -0.155 0.000 0.814 6 L CB 1.811 43.783 42.059 -0.144 0.000 1.257 6 L HN 0.371 nan 8.230 nan 0.000 0.424 7 E N 3.174 123.203 120.200 -0.284 0.000 2.194 7 E HA 0.045 4.395 4.350 0.000 0.000 0.284 7 E C -0.529 175.746 176.600 -0.541 0.000 1.035 7 E CA -0.520 55.644 56.400 -0.392 0.000 0.836 7 E CB 0.829 30.224 29.700 -0.507 0.000 1.070 7 E HN 0.419 nan 8.360 nan 0.000 0.401 8 N N 4.763 123.243 118.700 -0.367 0.000 2.406 8 N HA -0.029 4.711 4.740 0.000 0.000 0.251 8 N C -1.770 173.498 175.510 -0.404 0.000 1.069 8 N CA -0.050 52.665 53.050 -0.559 0.000 0.947 8 N CB 0.391 38.669 38.487 -0.348 0.000 1.111 8 N HN 0.512 nan 8.380 nan 0.000 0.497 9 Y N 6.088 126.062 120.300 -0.544 0.000 2.593 9 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 9 Y C 0.550 176.353 175.900 -0.163 0.000 0.986 9 Y CA -0.589 57.382 58.100 -0.216 0.000 1.262 9 Y CB 0.108 38.612 38.460 0.073 0.000 1.098 9 Y HN 0.557 nan 8.280 nan 0.000 0.506 10 L N 6.146 127.046 121.223 -0.539 0.000 3.634 10 L HA -0.380 3.960 4.340 0.000 0.000 0.423 10 L C 0.173 176.895 176.870 -0.245 0.000 1.253 10 L CA 0.831 55.408 54.840 -0.439 0.000 0.885 10 L CB -1.197 40.492 42.059 -0.617 0.000 1.789 10 L HN 0.755 nan 8.230 nan 0.000 0.904 11 D N -1.874 118.377 120.400 -0.249 0.000 3.061 11 D HA -0.271 4.369 4.640 0.000 0.000 0.220 11 D C 1.356 177.639 176.300 -0.029 0.000 1.184 11 D CA 1.844 55.761 54.000 -0.139 0.000 0.922 11 D CB -0.486 40.286 40.800 -0.048 0.000 1.119 11 D HN 0.725 nan 8.370 nan 0.000 0.400 12 T N -2.209 112.316 114.554 -0.049 0.000 3.038 12 T HA 0.140 4.490 4.350 0.000 0.000 0.244 12 T C 0.325 175.129 174.700 0.173 0.000 1.016 12 T CA 0.402 62.559 62.100 0.096 0.000 1.098 12 T CB 0.601 69.536 68.868 0.112 0.000 0.954 12 T HN 0.096 nan 8.240 nan 0.000 0.469 13 E N -0.082 120.193 120.200 0.124 0.000 2.293 13 E HA 0.464 4.814 4.350 0.000 0.000 0.270 13 E C -1.973 174.619 176.600 -0.014 0.000 0.879 13 E CA -0.802 55.728 56.400 0.217 0.000 0.756 13 E CB 1.979 31.898 29.700 0.366 0.000 1.208 13 E HN 0.305 nan 8.360 nan 0.000 0.428 14 Y N 2.251 122.588 120.300 0.061 0.000 2.326 14 Y HA 0.392 4.942 4.550 0.000 0.000 0.331 14 Y C -0.586 175.314 175.900 0.000 0.000 0.962 14 Y CA -0.968 57.080 58.100 -0.087 0.000 1.167 14 Y CB 0.661 39.056 38.460 -0.107 0.000 1.148 14 Y HN 0.371 nan 8.280 nan 0.000 0.463 15 F N -0.109 119.912 119.950 0.119 0.000 2.631 15 F HA 1.065 5.592 4.527 0.000 0.000 0.328 15 F C -0.004 175.879 175.800 0.139 0.000 1.067 15 F CA -1.661 56.413 58.000 0.122 0.000 0.969 15 F CB 1.518 40.562 39.000 0.073 0.000 1.332 15 F HN 0.532 nan 8.300 nan 0.000 0.490 16 G N -0.585 108.500 108.800 0.475 0.000 2.694 16 G HA2 0.542 4.502 3.960 0.000 0.000 0.290 16 G HA3 0.542 4.502 3.960 0.000 0.000 0.290 16 G C -1.893 173.233 174.900 0.377 0.000 1.386 16 G CA -0.985 44.305 45.100 0.316 0.000 0.872 16 G HN 0.704 nan 8.290 nan 0.000 0.475 17 T N 0.919 115.622 114.554 0.247 0.000 2.799 17 T HA 0.572 4.922 4.350 0.000 0.000 0.286 17 T C 0.311 175.125 174.700 0.189 0.000 0.973 17 T CA -0.031 62.189 62.100 0.200 0.000 1.035 17 T CB 0.562 69.508 68.868 0.131 0.000 0.932 17 T HN 0.609 nan 8.240 nan 0.000 0.469 18 I N -0.331 120.342 120.570 0.172 0.000 3.108 18 I HA 0.990 5.161 4.170 0.000 0.000 0.312 18 I C -0.019 176.175 176.117 0.127 0.000 1.095 18 I CA -1.383 59.996 61.300 0.132 0.000 1.000 18 I CB 2.298 40.339 38.000 0.068 0.000 1.229 18 I HN 0.662 nan 8.210 nan 0.000 0.454 19 G N 3.212 112.066 108.800 0.091 0.000 2.566 19 G HA2 0.759 4.719 3.960 0.000 0.000 0.311 19 G HA3 0.759 4.719 3.960 0.000 0.000 0.311 19 G C -1.236 173.715 174.900 0.086 0.000 1.322 19 G CA -0.690 44.472 45.100 0.103 0.000 0.969 19 G HN 0.596 nan 8.290 nan 0.000 0.490 20 I N 1.359 122.036 120.570 0.177 0.000 2.533 20 I HA 0.702 4.872 4.170 0.000 0.000 0.290 20 I C 0.595 176.896 176.117 0.306 0.000 1.056 20 I CA -0.294 61.053 61.300 0.078 0.000 1.057 20 I CB 1.998 39.837 38.000 -0.269 0.000 1.240 20 I HN 1.062 nan 8.210 nan 0.000 0.423 21 G N 3.996 112.949 108.800 0.254 0.000 2.710 21 G HA2 -0.103 3.857 3.960 0.000 0.000 0.668 21 G HA3 -0.103 3.857 3.960 0.000 0.000 0.668 21 G C -0.688 174.336 174.900 0.208 0.000 1.320 21 G CA -0.820 44.486 45.100 0.342 0.000 0.860 21 G HN 0.599 nan 8.290 nan 0.000 0.538 22 T N 2.697 117.361 114.554 0.184 0.000 2.930 22 T HA 0.620 4.970 4.350 0.000 0.000 0.313 22 T C -2.503 172.250 174.700 0.088 0.000 1.019 22 T CA -0.605 61.566 62.100 0.118 0.000 1.004 22 T CB 2.174 71.108 68.868 0.110 0.000 0.987 22 T HN 0.529 nan 8.240 nan 0.000 0.456 23 P HA 0.360 nan 4.420 nan 0.000 0.271 23 P C -0.562 176.786 177.300 0.080 0.000 1.244 23 P CA -0.547 62.586 63.100 0.055 0.000 0.793 23 P CB 0.428 32.144 31.700 0.027 0.000 0.984 24 A N 1.502 124.364 122.820 0.071 0.000 2.409 24 A HA 0.179 4.500 4.320 0.000 0.000 0.267 24 A C -0.117 177.503 177.584 0.060 0.000 1.127 24 A CA -0.020 52.071 52.037 0.089 0.000 0.795 24 A CB -0.465 18.574 19.000 0.065 0.000 1.061 24 A HN 0.489 nan 8.150 nan 0.000 0.502 25 Q N 1.749 121.618 119.800 0.116 0.000 2.290 25 Q HA 0.319 4.659 4.340 0.000 0.000 0.259 25 Q C -1.209 174.657 176.000 -0.223 0.000 0.941 25 Q CA -0.724 55.063 55.803 -0.027 0.000 0.912 25 Q CB 1.552 30.370 28.738 0.134 0.000 1.244 25 Q HN 0.675 nan 8.270 nan 0.000 0.441 26 D N 2.173 122.327 120.400 -0.409 0.000 2.255 26 D HA 0.409 5.050 4.640 0.000 0.000 0.249 26 D C -0.910 174.933 176.300 -0.763 0.000 1.078 26 D CA 0.295 54.066 54.000 -0.381 0.000 0.896 26 D CB 0.652 41.347 40.800 -0.175 0.000 1.194 26 D HN 0.238 nan 8.370 nan 0.000 0.429 27 F N -0.469 119.494 119.950 0.020 0.000 2.591 27 F HA 0.281 4.808 4.527 0.000 0.000 0.309 27 F C 0.319 176.129 175.800 0.017 0.000 1.098 27 F CA -1.132 56.871 58.000 0.006 0.000 0.937 27 F CB 1.754 40.737 39.000 -0.028 0.000 1.250 27 F HN 0.013 nan 8.300 nan 0.000 0.447 28 T N 0.490 115.160 114.554 0.193 0.000 2.767 28 T HA 0.734 5.084 4.350 0.000 0.000 0.288 28 T C -0.590 174.193 174.700 0.140 0.000 0.963 28 T CA -0.628 61.581 62.100 0.181 0.000 1.019 28 T CB 0.911 69.839 68.868 0.100 0.000 0.923 28 T HN 0.710 nan 8.240 nan 0.000 0.468 29 V N 1.100 121.099 119.914 0.141 0.000 2.962 29 V HA 0.668 4.788 4.120 0.000 0.000 0.313 29 V C -0.282 175.799 176.094 -0.022 0.000 1.099 29 V CA -1.492 60.781 62.300 -0.046 0.000 0.971 29 V CB 1.651 33.314 31.823 -0.266 0.000 1.028 29 V HN 0.956 nan 8.190 nan 0.000 0.430 30 I N 2.602 123.012 120.570 -0.267 0.000 2.395 30 I HA 0.317 4.487 4.170 0.000 0.000 0.289 30 I C -0.718 175.284 176.117 -0.192 0.000 1.023 30 I CA -0.104 61.071 61.300 -0.208 0.000 1.350 30 I CB 1.108 38.759 38.000 -0.582 0.000 1.409 30 I HN 0.570 nan 8.210 nan 0.000 0.507 31 F N 4.592 124.457 119.950 -0.141 0.000 2.462 31 F HA 0.144 4.671 4.527 0.000 0.000 0.354 31 F C 0.510 176.218 175.800 -0.153 0.000 1.192 31 F CA -0.535 57.371 58.000 -0.155 0.000 1.173 31 F CB -0.291 38.612 39.000 -0.162 0.000 1.402 31 F HN 0.337 nan 8.300 nan 0.000 0.595 32 D N 1.561 121.917 120.400 -0.073 0.000 2.280 32 D HA 0.110 4.750 4.640 0.000 0.000 0.243 32 D C 0.988 177.297 176.300 0.015 0.000 1.129 32 D CA -0.091 53.896 54.000 -0.023 0.000 0.848 32 D CB 1.144 41.936 40.800 -0.013 0.000 1.107 32 D HN 0.483 nan 8.370 nan 0.000 0.471 33 T N 0.056 114.629 114.554 0.031 0.000 3.163 33 T HA 0.281 4.631 4.350 0.000 0.000 0.252 33 T C 1.282 176.167 174.700 0.307 0.000 1.056 33 T CA -0.125 62.036 62.100 0.102 0.000 0.947 33 T CB 0.342 69.135 68.868 -0.125 0.000 1.016 33 T HN 0.303 nan 8.240 nan 0.000 0.554 34 G N 0.193 109.142 108.800 0.248 0.000 3.192 34 G HA2 0.388 4.348 3.960 0.000 0.000 0.239 34 G HA3 0.388 4.348 3.960 0.000 0.000 0.239 34 G C 0.242 175.381 174.900 0.398 0.000 1.084 34 G CA -0.026 45.272 45.100 0.329 0.000 0.784 34 G HN 0.560 nan 8.290 nan 0.000 0.540 35 S N -1.185 114.691 115.700 0.292 0.000 2.715 35 S HA 0.682 5.152 4.470 0.000 0.000 0.307 35 S C 0.553 175.260 174.600 0.179 0.000 1.119 35 S CA -0.048 58.315 58.200 0.271 0.000 0.937 35 S CB 2.027 65.424 63.200 0.327 0.000 1.150 35 S HN -0.058 nan 8.310 nan 0.000 0.521 36 S N 0.697 116.480 115.700 0.138 0.000 2.684 36 S HA 0.312 4.782 4.470 0.000 0.000 0.268 36 S C -0.285 174.363 174.600 0.080 0.000 1.075 36 S CA -0.380 57.874 58.200 0.090 0.000 1.184 36 S CB -0.010 63.225 63.200 0.059 0.000 1.129 36 S HN 0.720 nan 8.310 nan 0.000 0.630 37 N N 1.381 120.157 118.700 0.127 0.000 2.508 37 N HA 0.602 5.342 4.740 0.000 0.000 0.285 37 N C -1.111 174.479 175.510 0.135 0.000 1.144 37 N CA -0.482 52.660 53.050 0.152 0.000 0.978 37 N CB 1.084 39.712 38.487 0.235 0.000 1.180 37 N HN 0.090 nan 8.380 nan 0.000 0.484 38 L N 3.056 124.342 121.223 0.106 0.000 2.333 38 L HA 0.692 5.032 4.340 0.000 0.000 0.280 38 L C -1.616 175.345 176.870 0.153 0.000 1.004 38 L CA -0.468 54.367 54.840 -0.007 0.000 0.820 38 L CB 0.427 42.453 42.059 -0.054 0.000 1.247 38 L HN 0.634 nan 8.230 nan 0.000 0.416 39 W N 5.468 126.766 121.300 -0.002 0.000 3.363 39 W HA 0.695 5.355 4.660 0.000 0.000 0.306 39 W C -2.010 174.473 176.519 -0.061 0.000 1.253 39 W CA -0.847 56.507 57.345 0.015 0.000 1.195 39 W CB 0.636 30.117 29.460 0.034 0.000 1.366 39 W HN 0.631 nan 8.180 nan 0.000 0.551 40 V N -1.435 118.580 119.914 0.168 0.000 3.130 40 V HA 0.750 4.870 4.120 0.000 0.000 0.310 40 V C -2.813 173.400 176.094 0.199 0.000 1.158 40 V CA -2.957 59.286 62.300 -0.095 0.000 1.029 40 V CB 1.759 33.165 31.823 -0.695 0.000 1.057 40 V HN 0.332 nan 8.190 nan 0.000 0.436 41 P HA 0.391 nan 4.420 nan 0.000 0.271 41 P C -0.551 176.863 177.300 0.190 0.000 1.233 41 P CA 0.207 63.436 63.100 0.214 0.000 0.789 41 P CB 0.594 32.404 31.700 0.183 0.000 0.951 42 S N -1.568 114.227 115.700 0.158 0.000 2.607 42 S HA 0.276 4.746 4.470 0.000 0.000 0.273 42 S C 0.670 175.259 174.600 -0.018 0.000 1.148 42 S CA -0.502 57.760 58.200 0.103 0.000 0.833 42 S CB 0.713 63.970 63.200 0.094 0.000 1.130 42 S HN 0.230 nan 8.310 nan 0.000 0.470 43 V N -0.664 119.134 119.914 -0.194 0.000 3.330 43 V HA 0.006 4.126 4.120 0.000 0.000 0.273 43 V C 1.088 177.116 176.094 -0.111 0.000 1.179 43 V CA 1.063 63.246 62.300 -0.195 0.000 1.174 43 V CB -1.957 29.696 31.823 -0.283 0.000 0.794 43 V HN 0.823 nan 8.190 nan 0.000 0.527 44 Y N -0.099 120.226 120.300 0.043 0.000 2.510 44 Y HA 0.388 4.939 4.550 0.000 0.000 0.273 44 Y C 1.689 177.605 175.900 0.027 0.000 1.119 44 Y CA -1.147 56.970 58.100 0.028 0.000 1.286 44 Y CB -0.639 37.838 38.460 0.027 0.000 1.061 44 Y HN 0.424 nan 8.280 nan 0.000 0.542 45 c N 0.543 119.238 118.600 0.159 0.000 2.369 45 c HA 0.499 5.069 4.570 0.000 0.000 0.358 45 c C 1.269 175.408 174.090 0.081 0.000 1.274 45 c CA -0.006 56.386 56.329 0.105 0.000 1.935 45 c CB -0.116 42.448 42.510 0.090 0.000 2.431 45 c HN 0.380 nan 8.230 nan 0.000 0.545 46 S N 2.934 118.673 115.700 0.066 0.000 2.578 46 S HA 0.140 4.610 4.470 0.000 0.000 0.231 46 S C 0.685 175.315 174.600 0.050 0.000 0.994 46 S CA -0.228 58.005 58.200 0.054 0.000 0.956 46 S CB 0.094 63.322 63.200 0.045 0.000 0.870 46 S HN 0.862 nan 8.310 nan 0.000 0.494 47 S N 1.579 117.312 115.700 0.054 0.000 2.587 47 S HA 0.214 4.685 4.470 0.000 0.000 0.260 47 S C 1.416 176.064 174.600 0.080 0.000 1.353 47 S CA -0.242 57.992 58.200 0.055 0.000 0.995 47 S CB 0.285 63.517 63.200 0.053 0.000 0.912 47 S HN 0.322 nan 8.310 nan 0.000 0.568 48 L N 0.882 122.160 121.223 0.093 0.000 2.217 48 L HA -0.081 4.260 4.340 0.000 0.000 0.211 48 L C 2.551 179.593 176.870 0.287 0.000 1.107 48 L CA 1.123 56.061 54.840 0.163 0.000 0.783 48 L CB -0.710 41.395 42.059 0.076 0.000 0.919 48 L HN 0.826 nan 8.230 nan 0.000 0.442 49 A N -0.869 122.089 122.820 0.231 0.000 1.969 49 A HA -0.186 4.134 4.320 0.000 0.000 0.218 49 A C 2.357 180.033 177.584 0.154 0.000 1.169 49 A CA 1.547 53.695 52.037 0.185 0.000 0.635 49 A CB -0.870 18.196 19.000 0.110 0.000 0.810 49 A HN 0.508 nan 8.150 nan 0.000 0.445 50 c N -0.816 117.857 118.600 0.120 0.000 2.486 50 c HA -0.007 4.563 4.570 0.000 0.000 0.279 50 c C 3.145 177.299 174.090 0.106 0.000 1.302 50 c CA 1.129 57.526 56.329 0.114 0.000 1.720 50 c CB -1.055 41.512 42.510 0.095 0.000 2.030 50 c HN 0.604 nan 8.230 nan 0.000 0.490 51 S N 0.735 116.485 115.700 0.084 0.000 2.442 51 S HA -0.182 4.288 4.470 0.000 0.000 0.236 51 S C 1.485 176.084 174.600 -0.002 0.000 1.007 51 S CA 1.377 59.606 58.200 0.048 0.000 0.965 51 S CB -0.386 62.848 63.200 0.056 0.000 0.773 51 S HN 0.626 nan 8.310 nan 0.000 0.504 52 D N 0.548 120.934 120.400 -0.023 0.000 2.269 52 D HA -0.011 4.629 4.640 0.000 0.000 0.208 52 D C 0.758 176.826 176.300 -0.387 0.000 0.963 52 D CA 0.796 54.635 54.000 -0.269 0.000 0.864 52 D CB 0.217 40.699 40.800 -0.531 0.000 0.936 52 D HN 0.503 nan 8.370 nan 0.000 0.505 53 H N -1.005 117.978 119.070 -0.144 0.000 3.024 53 H HA 0.266 4.823 4.556 0.000 0.000 0.305 53 H C -0.032 175.283 175.328 -0.022 0.000 1.506 53 H CA -0.971 55.013 56.048 -0.107 0.000 1.324 53 H CB 0.521 30.219 29.762 -0.106 0.000 1.925 53 H HN -0.155 nan 8.280 nan 0.000 0.661 54 N N 1.654 120.465 118.700 0.185 0.000 2.497 54 N HA 0.023 4.763 4.740 0.000 0.000 0.268 54 N C -0.683 175.018 175.510 0.319 0.000 1.171 54 N CA 0.363 53.513 53.050 0.166 0.000 0.948 54 N CB 1.033 39.572 38.487 0.086 0.000 1.069 54 N HN 0.386 nan 8.380 nan 0.000 0.460 55 Q N 1.650 121.599 119.800 0.249 0.000 2.322 55 Q HA 0.277 4.618 4.340 0.000 0.000 0.265 55 Q C -0.699 175.512 176.000 0.351 0.000 0.985 55 Q CA -0.646 55.316 55.803 0.265 0.000 0.849 55 Q CB 1.753 30.556 28.738 0.108 0.000 1.274 55 Q HN 0.501 nan 8.270 nan 0.000 0.449 56 F N 2.804 122.930 119.950 0.293 0.000 2.484 56 F HA 0.187 4.714 4.527 0.000 0.000 0.360 56 F C -0.051 175.764 175.800 0.025 0.000 1.101 56 F CA -0.005 58.181 58.000 0.310 0.000 1.251 56 F CB 0.588 39.695 39.000 0.179 0.000 1.132 56 F HN 0.442 nan 8.300 nan 0.000 0.570 57 N N 7.413 125.635 118.700 -0.797 0.000 2.518 57 N HA 0.375 5.115 4.740 0.000 0.000 0.254 57 N C -2.245 172.637 175.510 -1.048 0.000 0.979 57 N CA -2.490 50.125 53.050 -0.724 0.000 0.930 57 N CB 1.718 39.967 38.487 -0.398 0.000 1.152 57 N HN 0.205 nan 8.380 nan 0.000 0.505 58 P HA -0.089 nan 4.420 nan 0.000 0.215 58 P C 0.376 177.374 177.300 -0.503 0.000 1.157 58 P CA 1.114 63.668 63.100 -0.911 0.000 0.868 58 P CB 0.355 31.551 31.700 -0.839 0.000 0.788 59 D N -0.405 119.799 120.400 -0.326 0.000 2.203 59 D HA -0.163 4.477 4.640 0.000 0.000 0.199 59 D C 0.842 177.065 176.300 -0.129 0.000 0.997 59 D CA 1.256 55.161 54.000 -0.159 0.000 0.863 59 D CB -0.870 39.860 40.800 -0.117 0.000 0.928 59 D HN 0.238 nan 8.370 nan 0.000 0.458 60 D N -0.489 119.798 120.400 -0.189 0.000 2.325 60 D HA 0.058 4.698 4.640 0.000 0.000 0.225 60 D C -0.043 176.214 176.300 -0.073 0.000 1.096 60 D CA 0.162 54.088 54.000 -0.123 0.000 0.844 60 D CB 0.192 40.907 40.800 -0.142 0.000 0.925 60 D HN -0.062 nan 8.370 nan 0.000 0.513 61 S N -0.470 115.201 115.700 -0.048 0.000 2.473 61 S HA 0.320 4.790 4.470 0.000 0.000 0.307 61 S C 1.151 175.840 174.600 0.149 0.000 1.094 61 S CA -0.587 57.670 58.200 0.094 0.000 1.070 61 S CB 1.265 64.602 63.200 0.228 0.000 1.019 61 S HN 0.055 nan 8.310 nan 0.000 0.480 62 S N 2.205 117.993 115.700 0.146 0.000 2.503 62 S HA -0.004 4.466 4.470 0.000 0.000 0.217 62 S C 1.252 175.952 174.600 0.167 0.000 0.999 62 S CA 0.674 58.955 58.200 0.135 0.000 0.914 62 S CB -0.463 62.792 63.200 0.091 0.000 0.782 62 S HN 0.830 nan 8.310 nan 0.000 0.520 63 T N -0.887 113.790 114.554 0.206 0.000 3.145 63 T HA 0.366 4.716 4.350 0.000 0.000 0.255 63 T C -0.150 174.712 174.700 0.271 0.000 1.039 63 T CA -0.665 61.553 62.100 0.196 0.000 0.928 63 T CB -0.760 68.207 68.868 0.165 0.000 1.029 63 T HN 0.311 nan 8.240 nan 0.000 0.554 64 F N 2.769 122.838 119.950 0.198 0.000 2.410 64 F HA 0.562 5.089 4.527 0.000 0.000 0.348 64 F C 0.077 176.000 175.800 0.203 0.000 1.106 64 F CA -1.047 57.109 58.000 0.259 0.000 1.163 64 F CB 1.034 40.221 39.000 0.313 0.000 1.129 64 F HN 0.060 nan 8.300 nan 0.000 0.516 65 E N 5.138 125.011 120.200 -0.545 0.000 2.185 65 E HA 0.584 4.934 4.350 0.000 0.000 0.261 65 E C -1.249 174.982 176.600 -0.615 0.000 0.879 65 E CA -0.735 55.460 56.400 -0.342 0.000 0.756 65 E CB 1.288 30.900 29.700 -0.147 0.000 1.152 65 E HN 0.800 nan 8.360 nan 0.000 0.416 66 A N 3.421 126.103 122.820 -0.230 0.000 2.332 66 A HA 0.647 4.967 4.320 0.000 0.000 0.258 66 A C 0.271 177.869 177.584 0.022 0.000 1.087 66 A CA 0.189 52.227 52.037 0.001 0.000 0.802 66 A CB 0.482 19.662 19.000 0.300 0.000 1.042 66 A HN 0.772 nan 8.150 nan 0.000 0.489 67 T N -2.427 112.158 114.554 0.052 0.000 2.887 67 T HA 0.553 4.903 4.350 0.000 0.000 0.292 67 T C 0.186 174.908 174.700 0.036 0.000 1.087 67 T CA 0.130 62.263 62.100 0.056 0.000 1.009 67 T CB 1.526 70.440 68.868 0.076 0.000 1.203 67 T HN 0.892 nan 8.240 nan 0.000 0.518 68 S N 0.224 115.939 115.700 0.025 0.000 2.506 68 S HA 0.279 4.749 4.470 0.000 0.000 0.245 68 S C -0.246 174.352 174.600 -0.002 0.000 1.088 68 S CA -0.599 57.606 58.200 0.008 0.000 1.099 68 S CB -0.733 62.470 63.200 0.005 0.000 0.805 68 S HN 0.603 nan 8.310 nan 0.000 0.461 69 Q N 1.393 121.189 119.800 -0.007 0.000 2.316 69 Q HA 0.397 4.737 4.340 0.000 0.000 0.264 69 Q C -0.996 174.983 176.000 -0.034 0.000 0.987 69 Q CA -0.633 55.158 55.803 -0.019 0.000 0.852 69 Q CB 1.726 30.452 28.738 -0.019 0.000 1.287 69 Q HN 0.267 nan 8.270 nan 0.000 0.448 70 E N 1.593 121.772 120.200 -0.036 0.000 2.349 70 E HA 0.438 4.788 4.350 0.000 0.000 0.265 70 E C -1.559 175.009 176.600 -0.055 0.000 1.064 70 E CA -0.406 55.967 56.400 -0.045 0.000 0.886 70 E CB 0.818 30.492 29.700 -0.043 0.000 1.036 70 E HN 0.355 nan 8.360 nan 0.000 0.413 71 L N 1.716 122.898 121.223 -0.068 0.000 2.422 71 L HA 0.707 5.047 4.340 0.000 0.000 0.264 71 L C -1.348 175.457 176.870 -0.109 0.000 0.984 71 L CA -0.201 54.589 54.840 -0.083 0.000 0.819 71 L CB 2.219 44.227 42.059 -0.085 0.000 1.330 71 L HN 0.382 nan 8.230 nan 0.000 0.410 72 S N 4.730 120.359 115.700 -0.118 0.000 2.546 72 S HA 0.884 5.355 4.470 0.000 0.000 0.272 72 S C -1.370 173.129 174.600 -0.168 0.000 1.140 72 S CA -0.485 57.630 58.200 -0.141 0.000 0.920 72 S CB 0.894 64.031 63.200 -0.105 0.000 1.083 72 S HN 0.620 nan 8.310 nan 0.000 0.476 73 I N 2.621 123.059 120.570 -0.220 0.000 2.752 73 I HA 0.374 4.544 4.170 0.000 0.000 0.295 73 I C -0.863 175.068 176.117 -0.309 0.000 1.219 73 I CA -0.609 60.511 61.300 -0.300 0.000 1.030 73 I CB 2.834 40.595 38.000 -0.399 0.000 1.259 73 I HN 0.475 nan 8.210 nan 0.000 0.423 74 T N 4.223 118.580 114.554 -0.329 0.000 2.809 74 T HA 0.568 4.918 4.350 0.000 0.000 0.284 74 T C -0.919 173.634 174.700 -0.246 0.000 0.992 74 T CA -0.443 61.539 62.100 -0.196 0.000 0.957 74 T CB 0.594 69.404 68.868 -0.097 0.000 0.942 74 T HN 0.200 nan 8.240 nan 0.000 0.439 75 Y N 0.269 120.582 120.300 0.021 0.000 2.519 75 Y HA 0.530 5.080 4.550 0.000 0.000 0.324 75 Y C 1.740 177.626 175.900 -0.024 0.000 1.214 75 Y CA -0.879 57.237 58.100 0.028 0.000 1.260 75 Y CB 0.823 39.317 38.460 0.056 0.000 1.311 75 Y HN 0.717 nan 8.280 nan 0.000 0.505 76 G N -0.870 108.017 108.800 0.144 0.000 2.535 76 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 76 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 76 G C 1.145 176.015 174.900 -0.050 0.000 1.122 76 G CA 1.425 46.544 45.100 0.032 0.000 0.769 76 G HN 0.732 nan 8.290 nan 0.000 0.549 77 T N -3.356 111.121 114.554 -0.130 0.000 3.056 77 T HA 0.497 4.847 4.350 0.000 0.000 0.241 77 T C 1.108 175.642 174.700 -0.277 0.000 1.006 77 T CA 0.853 62.691 62.100 -0.435 0.000 1.115 77 T CB 0.797 68.945 68.868 -1.200 0.000 0.939 77 T HN 0.444 nan 8.240 nan 0.000 0.462 78 G N 0.693 109.456 108.800 -0.062 0.000 2.749 78 G HA2 0.579 4.539 3.960 0.000 0.000 0.300 78 G HA3 0.579 4.539 3.960 0.000 0.000 0.300 78 G C -1.274 173.745 174.900 0.198 0.000 1.352 78 G CA -0.241 44.916 45.100 0.095 0.000 0.789 78 G HN 0.710 nan 8.290 nan 0.000 0.509 79 S N -1.206 114.580 115.700 0.143 0.000 2.667 79 S HA 0.866 5.336 4.470 0.000 0.000 0.292 79 S C -0.572 174.025 174.600 -0.005 0.000 1.126 79 S CA -0.664 57.580 58.200 0.074 0.000 0.881 79 S CB 2.245 65.449 63.200 0.007 0.000 1.132 79 S HN 1.276 nan 8.310 nan 0.000 0.492 80 M N 1.249 120.771 119.600 -0.130 0.000 2.426 80 M HA 0.416 4.896 4.480 0.000 0.000 0.289 80 M C -2.150 173.989 176.300 -0.269 0.000 1.168 80 M CA 0.012 55.137 55.300 -0.291 0.000 0.933 80 M CB 1.859 34.041 32.600 -0.696 0.000 1.750 80 M HN 0.852 nan 8.290 nan 0.000 0.494 81 T N 2.917 117.341 114.554 -0.217 0.000 2.848 81 T HA 0.857 5.207 4.350 0.000 0.000 0.285 81 T C -0.216 174.403 174.700 -0.136 0.000 0.995 81 T CA -0.105 61.903 62.100 -0.154 0.000 0.970 81 T CB 1.750 70.562 68.868 -0.093 0.000 0.976 81 T HN 0.908 nan 8.240 nan 0.000 0.441 82 G N 1.877 110.608 108.800 -0.116 0.000 2.846 82 G HA2 0.759 4.719 3.960 0.000 0.000 0.299 82 G HA3 0.759 4.719 3.960 0.000 0.000 0.299 82 G C -1.908 172.966 174.900 -0.042 0.000 1.242 82 G CA -0.444 44.618 45.100 -0.064 0.000 0.800 82 G HN 0.687 nan 8.290 nan 0.000 0.538 83 I N -0.889 119.670 120.570 -0.018 0.000 2.969 83 I HA 0.696 4.866 4.170 0.000 0.000 0.307 83 I C -1.142 174.938 176.117 -0.060 0.000 1.149 83 I CA -1.061 60.226 61.300 -0.021 0.000 1.008 83 I CB 2.151 40.162 38.000 0.019 0.000 1.232 83 I HN 0.454 nan 8.210 nan 0.000 0.435 84 L N 4.365 125.536 121.223 -0.086 0.000 2.352 84 L HA 0.969 5.310 4.340 0.000 0.000 0.269 84 L C 0.058 176.799 176.870 -0.215 0.000 1.034 84 L CA -0.538 54.188 54.840 -0.190 0.000 0.806 84 L CB 1.686 43.640 42.059 -0.174 0.000 1.244 84 L HN 0.789 nan 8.230 nan 0.000 0.447 85 G N -0.033 108.497 108.800 -0.450 0.000 2.579 85 G HA2 0.446 4.406 3.960 0.000 0.000 0.292 85 G HA3 0.446 4.406 3.960 0.000 0.000 0.292 85 G C -2.189 172.350 174.900 -0.603 0.000 1.484 85 G CA -0.474 44.350 45.100 -0.460 0.000 0.813 85 G HN 0.258 nan 8.290 nan 0.000 0.515 86 Y N 0.511 120.567 120.300 -0.405 0.000 2.361 86 Y HA 0.706 5.256 4.550 0.000 0.000 0.332 86 Y C 0.331 176.207 175.900 -0.039 0.000 1.101 86 Y CA -0.053 57.967 58.100 -0.133 0.000 1.137 86 Y CB 2.352 40.739 38.460 -0.122 0.000 1.207 86 Y HN 0.579 nan 8.280 nan 0.000 0.463 87 D N -0.703 119.899 120.400 0.336 0.000 2.764 87 D HA 0.154 4.794 4.640 0.000 0.000 0.293 87 D C -1.451 174.954 176.300 0.175 0.000 1.287 87 D CA -0.559 53.632 54.000 0.319 0.000 0.768 87 D CB 1.950 43.086 40.800 0.560 0.000 1.288 87 D HN 0.383 nan 8.370 nan 0.000 0.426 88 T N 0.703 115.337 114.554 0.133 0.000 2.771 88 T HA 0.506 4.856 4.350 0.000 0.000 0.291 88 T C -0.047 174.646 174.700 -0.012 0.000 0.954 88 T CA -0.360 61.778 62.100 0.064 0.000 1.045 88 T CB 0.938 69.853 68.868 0.078 0.000 0.917 88 T HN 0.122 nan 8.240 nan 0.000 0.484 89 V N 4.392 124.272 119.914 -0.057 0.000 2.483 89 V HA 0.359 4.479 4.120 0.000 0.000 0.295 89 V C -0.018 176.061 176.094 -0.026 0.000 1.035 89 V CA -0.814 61.422 62.300 -0.105 0.000 0.896 89 V CB 1.800 33.514 31.823 -0.181 0.000 0.986 89 V HN 0.797 nan 8.190 nan 0.000 0.447 90 Q N 3.115 122.914 119.800 -0.001 0.000 2.394 90 Q HA 0.524 4.864 4.340 0.000 0.000 0.259 90 Q C -1.344 174.688 176.000 0.054 0.000 1.021 90 Q CA -0.408 55.415 55.803 0.032 0.000 0.805 90 Q CB 2.118 30.881 28.738 0.043 0.000 1.226 90 Q HN 0.606 nan 8.270 nan 0.000 0.476 91 V N 1.042 120.995 119.914 0.065 0.000 2.357 91 V HA 0.444 4.564 4.120 0.000 0.000 0.284 91 V C 0.859 177.012 176.094 0.100 0.000 1.018 91 V CA -0.607 61.760 62.300 0.112 0.000 0.841 91 V CB 1.276 33.176 31.823 0.129 0.000 0.991 91 V HN 0.989 nan 8.190 nan 0.000 0.437 92 G N 3.691 112.545 108.800 0.090 0.000 2.369 92 G HA2 0.096 4.056 3.960 0.000 0.000 0.286 92 G HA3 0.096 4.056 3.960 0.000 0.000 0.286 92 G C 1.198 176.134 174.900 0.059 0.000 0.938 92 G CA 0.695 45.830 45.100 0.058 0.000 1.271 92 G HN 2.361 nan 8.290 nan 0.000 0.488 93 G N -1.407 107.425 108.800 0.055 0.000 2.184 93 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 93 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 93 G C 0.385 175.316 174.900 0.052 0.000 0.975 93 G CA 0.657 45.787 45.100 0.051 0.000 0.642 93 G HN 1.373 nan 8.290 nan 0.000 0.536 94 I N 0.737 121.341 120.570 0.057 0.000 2.530 94 I HA 0.455 4.626 4.170 0.000 0.000 0.297 94 I C 0.158 176.302 176.117 0.044 0.000 1.011 94 I CA -0.791 60.540 61.300 0.052 0.000 1.107 94 I CB 2.221 40.258 38.000 0.061 0.000 1.285 94 I HN -0.028 nan 8.210 nan 0.000 0.436 95 S N 3.321 119.043 115.700 0.038 0.000 3.170 95 S HA 0.075 4.545 4.470 0.000 0.000 0.257 95 S C -0.209 174.409 174.600 0.029 0.000 1.284 95 S CA -0.411 57.809 58.200 0.034 0.000 0.973 95 S CB -0.427 62.793 63.200 0.034 0.000 1.330 95 S HN 0.481 nan 8.310 nan 0.000 0.493 96 D N 3.906 124.320 120.400 0.025 0.000 2.385 96 D HA 0.023 4.663 4.640 0.000 0.000 0.260 96 D C 0.668 176.984 176.300 0.028 0.000 1.326 96 D CA 0.117 54.129 54.000 0.020 0.000 1.023 96 D CB 0.069 40.875 40.800 0.009 0.000 1.083 96 D HN 0.447 nan 8.370 nan 0.000 0.517 97 T N 0.835 115.411 114.554 0.037 0.000 2.849 97 T HA 0.206 4.556 4.350 0.000 0.000 0.284 97 T C 0.865 175.613 174.700 0.080 0.000 1.004 97 T CA -0.895 61.238 62.100 0.055 0.000 1.021 97 T CB 0.637 69.531 68.868 0.044 0.000 1.013 97 T HN 0.405 nan 8.240 nan 0.000 0.527 98 N N -0.137 118.632 118.700 0.116 0.000 2.696 98 N HA -0.176 4.564 4.740 0.000 0.000 0.249 98 N C -0.336 175.337 175.510 0.272 0.000 1.090 98 N CA 0.880 54.044 53.050 0.189 0.000 0.716 98 N CB -0.823 37.726 38.487 0.103 0.000 1.020 98 N HN 0.868 nan 8.380 nan 0.000 0.548 99 Q N 1.154 121.065 119.800 0.184 0.000 2.267 99 Q HA 0.513 4.854 4.340 0.000 0.000 0.255 99 Q C -0.287 175.744 176.000 0.051 0.000 0.923 99 Q CA -0.341 55.526 55.803 0.107 0.000 0.925 99 Q CB 0.837 29.601 28.738 0.043 0.000 1.195 99 Q HN 0.444 nan 8.270 nan 0.000 0.417 100 I N 6.349 126.824 120.570 -0.159 0.000 2.315 100 I HA 0.437 4.607 4.170 0.000 0.000 0.291 100 I C -1.221 174.834 176.117 -0.103 0.000 1.006 100 I CA -0.746 60.256 61.300 -0.497 0.000 1.265 100 I CB 0.153 37.639 38.000 -0.857 0.000 1.387 100 I HN 0.741 nan 8.210 nan 0.000 0.475 101 F N 6.174 125.957 119.950 -0.279 0.000 2.691 101 F HA 0.947 5.474 4.527 0.000 0.000 0.334 101 F C -0.120 175.620 175.800 -0.100 0.000 1.107 101 F CA -1.290 56.613 58.000 -0.163 0.000 0.991 101 F CB 0.461 39.350 39.000 -0.186 0.000 1.400 101 F HN 0.358 nan 8.300 nan 0.000 0.503 102 G N 0.434 109.211 108.800 -0.039 0.000 2.441 102 G HA2 0.640 4.601 3.960 0.000 0.000 0.334 102 G HA3 0.640 4.601 3.960 0.000 0.000 0.334 102 G C -2.163 172.725 174.900 -0.020 0.000 1.161 102 G CA -0.906 44.141 45.100 -0.088 0.000 0.935 102 G HN 0.551 nan 8.290 nan 0.000 0.488 103 L N 1.211 122.418 121.223 -0.026 0.000 2.342 103 L HA 0.375 4.715 4.340 0.000 0.000 0.276 103 L C 0.669 177.605 176.870 0.110 0.000 0.997 103 L CA -0.314 54.584 54.840 0.097 0.000 0.838 103 L CB 1.505 43.661 42.059 0.162 0.000 1.224 103 L HN 0.423 nan 8.230 nan 0.000 0.416 104 S N 1.634 117.409 115.700 0.126 0.000 2.566 104 S HA 0.145 4.615 4.470 0.000 0.000 0.280 104 S C 0.897 175.545 174.600 0.080 0.000 1.343 104 S CA -0.187 58.032 58.200 0.033 0.000 1.036 104 S CB 0.787 64.014 63.200 0.045 0.000 0.866 104 S HN 0.688 nan 8.310 nan 0.000 0.526 105 E N -0.482 119.739 120.200 0.035 0.000 2.505 105 E HA 0.085 4.435 4.350 0.000 0.000 0.212 105 E C -0.381 176.239 176.600 0.033 0.000 0.825 105 E CA 0.190 56.632 56.400 0.071 0.000 1.333 105 E CB 0.894 30.623 29.700 0.049 0.000 1.319 105 E HN 0.738 nan 8.360 nan 0.000 0.658 106 T N -0.569 113.978 114.554 -0.012 0.000 3.143 106 T HA 0.416 4.766 4.350 0.000 0.000 0.312 106 T C -0.731 173.938 174.700 -0.051 0.000 0.986 106 T CA -0.762 61.328 62.100 -0.017 0.000 1.024 106 T CB 1.753 70.608 68.868 -0.021 0.000 1.030 106 T HN -0.141 nan 8.240 nan 0.000 0.448 107 E N 3.867 124.057 120.200 -0.016 0.000 3.167 107 E HA 0.279 4.630 4.350 0.000 0.000 0.212 107 E C -2.408 174.213 176.600 0.035 0.000 1.143 107 E CA -2.014 54.379 56.400 -0.013 0.000 1.002 107 E CB 1.245 30.961 29.700 0.027 0.000 1.315 107 E HN 0.546 nan 8.360 nan 0.000 0.422 108 P HA 0.272 nan 4.420 nan 0.000 0.274 108 P C 0.280 177.628 177.300 0.079 0.000 1.246 108 P CA 0.229 63.355 63.100 0.043 0.000 0.795 108 P CB 1.224 32.937 31.700 0.023 0.000 1.006 109 G N -0.408 108.442 108.800 0.083 0.000 2.617 109 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 109 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 109 G C 0.536 175.530 174.900 0.157 0.000 1.214 109 G CA 0.044 45.220 45.100 0.126 0.000 0.796 109 G HN 0.523 nan 8.290 nan 0.000 0.654 110 S N 0.079 115.893 115.700 0.190 0.000 2.395 110 S HA -0.000 4.470 4.470 0.000 0.000 0.225 110 S C 2.118 176.942 174.600 0.372 0.000 1.027 110 S CA 1.971 60.313 58.200 0.237 0.000 0.965 110 S CB -0.358 63.001 63.200 0.265 0.000 0.812 110 S HN 1.310 nan 8.310 nan 0.000 0.482 111 F N 2.439 122.523 119.950 0.224 0.000 2.065 111 F HA -0.064 4.463 4.527 0.000 0.000 0.298 111 F C 1.828 177.721 175.800 0.155 0.000 1.112 111 F CA 1.802 59.934 58.000 0.220 0.000 1.212 111 F CB -0.543 38.556 39.000 0.165 0.000 0.975 111 F HN 0.192 nan 8.300 nan 0.000 0.476 112 L N -0.925 120.479 121.223 0.301 0.000 2.261 112 L HA -0.256 4.084 4.340 0.000 0.000 0.216 112 L C 2.275 179.083 176.870 -0.103 0.000 1.114 112 L CA 1.362 56.219 54.840 0.028 0.000 0.777 112 L CB -0.857 41.288 42.059 0.143 0.000 0.910 112 L HN 0.332 nan 8.230 nan 0.000 0.440 113 Y N -0.687 119.544 120.300 -0.116 0.000 2.220 113 Y HA -0.255 4.295 4.550 0.000 0.000 0.291 113 Y C 2.062 177.772 175.900 -0.317 0.000 1.129 113 Y CA 1.588 59.562 58.100 -0.210 0.000 1.161 113 Y CB -0.082 38.151 38.460 -0.379 0.000 0.997 113 Y HN 0.057 nan 8.280 nan 0.000 0.522 114 Y N -0.026 120.249 120.300 -0.041 0.000 2.523 114 Y HA 0.348 4.898 4.550 0.000 0.000 0.279 114 Y C 1.501 177.217 175.900 -0.308 0.000 1.139 114 Y CA -0.103 57.911 58.100 -0.143 0.000 1.296 114 Y CB -0.727 37.713 38.460 -0.033 0.000 1.045 114 Y HN 0.066 nan 8.280 nan 0.000 0.538 115 A N 2.336 124.940 122.820 -0.360 0.000 2.520 115 A HA 0.070 4.390 4.320 0.000 0.000 0.235 115 A C -1.236 176.082 177.584 -0.442 0.000 1.065 115 A CA -0.730 50.964 52.037 -0.572 0.000 0.764 115 A CB -0.092 18.203 19.000 -1.175 0.000 1.002 115 A HN 0.163 nan 8.150 nan 0.000 0.502 116 P HA 0.078 nan 4.420 nan 0.000 0.239 116 P C 0.061 177.063 177.300 -0.495 0.000 1.188 116 P CA 0.394 63.190 63.100 -0.508 0.000 0.794 116 P CB -0.087 31.164 31.700 -0.748 0.000 0.937 117 F N -0.294 119.363 119.950 -0.489 0.000 2.371 117 F HA 0.459 4.986 4.527 0.000 0.000 0.329 117 F C 1.056 176.698 175.800 -0.264 0.000 1.107 117 F CA -0.982 56.762 58.000 -0.426 0.000 1.137 117 F CB -0.076 38.700 39.000 -0.375 0.000 1.214 117 F HN -0.388 nan 8.300 nan 0.000 0.536 118 D N 1.115 121.476 120.400 -0.066 0.000 2.183 118 D HA 0.189 4.829 4.640 0.000 0.000 0.205 118 D C 0.981 177.126 176.300 -0.258 0.000 0.962 118 D CA 1.326 55.238 54.000 -0.147 0.000 0.849 118 D CB 0.098 40.988 40.800 0.150 0.000 0.978 118 D HN 0.767 nan 8.370 nan 0.000 0.488 119 G N -0.575 108.094 108.800 -0.219 0.000 2.911 119 G HA2 0.657 4.617 3.960 0.000 0.000 0.299 119 G HA3 0.657 4.617 3.960 0.000 0.000 0.299 119 G C -1.403 173.132 174.900 -0.609 0.000 1.283 119 G CA -0.617 44.059 45.100 -0.706 0.000 0.805 119 G HN 0.013 nan 8.290 nan 0.000 0.548 120 I N -0.042 119.899 120.570 -1.048 0.000 2.686 120 I HA 0.483 4.653 4.170 0.000 0.000 0.295 120 I C -1.272 174.503 176.117 -0.569 0.000 1.114 120 I CA -0.666 60.217 61.300 -0.695 0.000 1.038 120 I CB 2.738 40.404 38.000 -0.557 0.000 1.238 120 I HN 0.280 nan 8.210 nan 0.000 0.420 121 L N 4.414 125.346 121.223 -0.485 0.000 2.388 121 L HA 0.608 4.948 4.340 0.000 0.000 0.267 121 L C 0.216 176.906 176.870 -0.300 0.000 0.995 121 L CA -0.323 54.244 54.840 -0.454 0.000 0.864 121 L CB 1.183 42.779 42.059 -0.771 0.000 1.216 121 L HN 0.774 nan 8.230 nan 0.000 0.430 122 G N 3.899 112.625 108.800 -0.123 0.000 2.441 122 G HA2 0.347 4.307 3.960 0.000 0.000 0.243 122 G HA3 0.347 4.307 3.960 0.000 0.000 0.243 122 G C 0.243 175.119 174.900 -0.039 0.000 1.281 122 G CA -0.318 44.768 45.100 -0.022 0.000 0.854 122 G HN 0.729 nan 8.290 nan 0.000 0.560 123 L N 1.440 122.663 121.223 0.001 0.000 3.016 123 L HA 0.318 4.658 4.340 0.000 0.000 0.267 123 L C 1.643 178.681 176.870 0.280 0.000 1.182 123 L CA -0.177 54.657 54.840 -0.010 0.000 0.997 123 L CB 0.113 42.029 42.059 -0.238 0.000 1.354 123 L HN 0.614 nan 8.230 nan 0.000 0.569 124 A N -0.811 122.166 122.820 0.262 0.000 2.336 124 A HA 0.417 4.737 4.320 0.000 0.000 0.278 124 A C -0.747 176.851 177.584 0.022 0.000 1.371 124 A CA -0.110 52.070 52.037 0.239 0.000 0.842 124 A CB -0.025 19.112 19.000 0.229 0.000 1.363 124 A HN 0.089 nan 8.150 nan 0.000 0.517 125 Y N 0.340 120.532 120.300 -0.180 0.000 2.336 125 Y HA 0.223 4.773 4.550 0.000 0.000 0.331 125 Y C -0.996 174.854 175.900 -0.084 0.000 1.211 125 Y CA -1.135 56.870 58.100 -0.159 0.000 1.346 125 Y CB 0.341 38.642 38.460 -0.265 0.000 1.271 125 Y HN 0.466 nan 8.280 nan 0.000 0.538 126 P HA -0.149 nan 4.420 nan 0.000 0.223 126 P C 0.991 178.309 177.300 0.031 0.000 1.144 126 P CA 1.399 64.535 63.100 0.061 0.000 0.783 126 P CB 0.278 32.020 31.700 0.070 0.000 0.771 127 S N 1.281 116.999 115.700 0.031 0.000 2.365 127 S HA -0.145 4.325 4.470 0.000 0.000 0.225 127 S C 1.806 176.358 174.600 -0.079 0.000 1.039 127 S CA 1.583 59.761 58.200 -0.037 0.000 1.033 127 S CB -1.000 62.146 63.200 -0.090 0.000 0.887 127 S HN 0.405 nan 8.310 nan 0.000 0.447 128 I N -0.538 119.965 120.570 -0.112 0.000 3.826 128 I HA 0.327 4.497 4.170 0.000 0.000 0.319 128 I C 0.296 176.364 176.117 -0.082 0.000 1.394 128 I CA -0.227 60.980 61.300 -0.156 0.000 1.197 128 I CB 0.024 37.834 38.000 -0.317 0.000 1.096 128 I HN -0.024 nan 8.210 nan 0.000 0.409 129 S N 2.444 118.120 115.700 -0.040 0.000 2.404 129 S HA 0.656 5.126 4.470 0.000 0.000 0.309 129 S C 0.634 175.219 174.600 -0.025 0.000 1.076 129 S CA -0.526 57.666 58.200 -0.014 0.000 1.095 129 S CB 0.324 63.530 63.200 0.010 0.000 0.972 129 S HN 0.561 nan 8.310 nan 0.000 0.484 130 A N 4.166 126.965 122.820 -0.035 0.000 2.567 130 A HA 0.415 4.736 4.320 0.000 0.000 0.240 130 A C 1.285 178.847 177.584 -0.036 0.000 1.053 130 A CA 0.669 52.677 52.037 -0.049 0.000 0.755 130 A CB -0.512 18.445 19.000 -0.072 0.000 0.978 130 A HN 1.666 nan 8.150 nan 0.000 0.507 131 S N 0.684 116.361 115.700 -0.038 0.000 3.018 131 S HA -0.160 4.310 4.470 0.000 0.000 0.274 131 S C 1.519 176.107 174.600 -0.020 0.000 1.300 131 S CA 1.565 59.746 58.200 -0.032 0.000 1.179 131 S CB -1.781 61.395 63.200 -0.039 0.000 1.427 131 S HN 2.830 nan 8.310 nan 0.000 0.668 132 G N 0.628 109.419 108.800 -0.016 0.000 2.203 132 G HA2 -0.077 3.883 3.960 0.000 0.000 0.263 132 G HA3 -0.077 3.883 3.960 0.000 0.000 0.263 132 G C 0.161 175.063 174.900 0.003 0.000 1.012 132 G CA 0.515 45.613 45.100 -0.004 0.000 0.749 132 G HN 2.014 nan 8.290 nan 0.000 0.512 133 A N 0.673 123.490 122.820 -0.006 0.000 2.476 133 A HA 0.550 4.870 4.320 0.000 0.000 0.275 133 A C 1.066 178.654 177.584 0.007 0.000 1.133 133 A CA 1.013 53.042 52.037 -0.013 0.000 0.797 133 A CB 0.077 19.064 19.000 -0.022 0.000 1.081 133 A HN 0.919 nan 8.150 nan 0.000 0.510 134 T N 6.952 121.515 114.554 0.014 0.000 2.778 134 T HA 0.213 4.563 4.350 0.000 0.000 0.282 134 T C -1.878 172.843 174.700 0.034 0.000 0.983 134 T CA -0.039 62.083 62.100 0.037 0.000 1.193 134 T CB -0.213 68.687 68.868 0.054 0.000 0.938 134 T HN 0.611 nan 8.240 nan 0.000 0.523 135 P HA 0.114 nan 4.420 nan 0.000 0.272 135 P C 1.125 178.458 177.300 0.055 0.000 1.240 135 P CA -0.423 62.707 63.100 0.051 0.000 0.791 135 P CB 0.746 32.486 31.700 0.067 0.000 0.978 136 V N 1.235 121.170 119.914 0.035 0.000 2.220 136 V HA -0.276 3.844 4.120 0.000 0.000 0.246 136 V C 2.278 178.417 176.094 0.076 0.000 1.049 136 V CA 2.067 64.385 62.300 0.030 0.000 1.003 136 V CB -1.570 30.242 31.823 -0.018 0.000 0.634 136 V HN 0.501 nan 8.190 nan 0.000 0.444 137 F N 1.287 121.214 119.950 -0.039 0.000 2.202 137 F HA -0.238 4.289 4.527 0.000 0.000 0.301 137 F C 2.020 177.884 175.800 0.106 0.000 1.082 137 F CA 2.102 60.102 58.000 -0.001 0.000 1.313 137 F CB -0.256 38.690 39.000 -0.091 0.000 1.024 137 F HN 0.240 nan 8.300 nan 0.000 0.495 138 D N -0.424 120.066 120.400 0.151 0.000 2.178 138 D HA -0.177 4.463 4.640 0.000 0.000 0.202 138 D C 1.870 178.222 176.300 0.085 0.000 0.974 138 D CA 1.159 55.239 54.000 0.133 0.000 0.841 138 D CB -0.313 40.571 40.800 0.139 0.000 0.953 138 D HN 0.247 nan 8.370 nan 0.000 0.478 139 N N -0.393 118.335 118.700 0.046 0.000 2.270 139 N HA 0.008 4.748 4.740 0.000 0.000 0.181 139 N C 1.530 177.036 175.510 -0.007 0.000 1.016 139 N CA 0.482 53.551 53.050 0.031 0.000 0.870 139 N CB 0.041 38.550 38.487 0.038 0.000 0.979 139 N HN 0.114 nan 8.380 nan 0.000 0.431 140 L N -0.977 120.211 121.223 -0.059 0.000 2.093 140 L HA -0.117 4.223 4.340 0.000 0.000 0.208 140 L C 2.229 179.065 176.870 -0.056 0.000 1.085 140 L CA 0.809 55.596 54.840 -0.087 0.000 0.755 140 L CB -0.432 41.528 42.059 -0.165 0.000 0.904 140 L HN 0.422 nan 8.230 nan 0.000 0.435 141 W N 1.835 122.928 121.300 -0.344 0.000 2.381 141 W HA -0.219 4.442 4.660 0.000 0.000 0.321 141 W C 2.138 178.589 176.519 -0.112 0.000 1.196 141 W CA 1.290 58.486 57.345 -0.248 0.000 1.304 141 W CB -0.061 29.251 29.460 -0.246 0.000 1.166 141 W HN 0.217 nan 8.180 nan 0.000 0.473 142 D N 0.164 120.504 120.400 -0.101 0.000 2.170 142 D HA -0.276 4.364 4.640 0.000 0.000 0.193 142 D C 1.781 177.952 176.300 -0.214 0.000 1.004 142 D CA 1.798 55.684 54.000 -0.189 0.000 0.860 142 D CB -0.774 40.001 40.800 -0.042 0.000 0.931 142 D HN 0.438 nan 8.370 nan 0.000 0.448 143 Q N -0.497 119.217 119.800 -0.143 0.000 2.322 143 Q HA 0.252 4.592 4.340 0.000 0.000 0.203 143 Q C 0.662 176.576 176.000 -0.143 0.000 0.923 143 Q CA 0.206 55.939 55.803 -0.117 0.000 0.949 143 Q CB 0.535 29.239 28.738 -0.055 0.000 1.039 143 Q HN 0.273 nan 8.270 nan 0.000 0.496 144 G N 1.408 110.062 108.800 -0.242 0.000 2.371 144 G HA2 -0.254 3.706 3.960 0.000 0.000 0.299 144 G HA3 -0.254 3.706 3.960 0.000 0.000 0.299 144 G C 0.315 175.161 174.900 -0.088 0.000 1.014 144 G CA 0.169 45.131 45.100 -0.230 0.000 1.097 144 G HN 0.428 nan 8.290 nan 0.000 0.512 145 L N -1.228 119.972 121.223 -0.038 0.000 2.693 145 L HA 0.283 4.623 4.340 0.000 0.000 0.235 145 L C 0.902 177.811 176.870 0.066 0.000 1.127 145 L CA 0.286 55.133 54.840 0.011 0.000 0.914 145 L CB 0.416 42.479 42.059 0.006 0.000 1.193 145 L HN 0.380 nan 8.230 nan 0.000 0.502 146 V N -5.215 114.772 119.914 0.120 0.000 2.709 146 V HA 0.389 4.509 4.120 0.000 0.000 0.308 146 V C 0.873 177.152 176.094 0.309 0.000 1.062 146 V CA -0.486 61.942 62.300 0.214 0.000 0.901 146 V CB 1.739 33.704 31.823 0.237 0.000 1.003 146 V HN -0.021 nan 8.190 nan 0.000 0.425 147 S N 2.715 118.570 115.700 0.258 0.000 2.356 147 S HA -0.057 4.414 4.470 0.000 0.000 0.223 147 S C 0.840 175.671 174.600 0.385 0.000 1.032 147 S CA 1.494 59.849 58.200 0.259 0.000 1.005 147 S CB -0.176 63.133 63.200 0.182 0.000 0.867 147 S HN 0.882 nan 8.310 nan 0.000 0.449 148 Q N 0.416 120.415 119.800 0.332 0.000 2.345 148 Q HA 0.311 4.651 4.340 0.000 0.000 0.268 148 Q C -1.508 174.484 176.000 -0.014 0.000 1.054 148 Q CA -0.629 55.299 55.803 0.208 0.000 0.835 148 Q CB 1.490 30.318 28.738 0.150 0.000 1.339 148 Q HN 0.049 nan 8.270 nan 0.000 0.447 149 D N 2.403 122.505 120.400 -0.496 0.000 2.934 149 D HA 0.247 4.887 4.640 0.000 0.000 0.237 149 D C -1.226 175.031 176.300 -0.071 0.000 1.158 149 D CA 0.021 53.556 54.000 -0.774 0.000 0.971 149 D CB -0.535 39.433 40.800 -1.387 0.000 1.123 149 D HN 0.323 nan 8.370 nan 0.000 0.467 150 L N -1.497 119.849 121.223 0.204 0.000 2.765 150 L HA 0.786 5.126 4.340 0.000 0.000 0.263 150 L C -1.337 175.588 176.870 0.092 0.000 1.068 150 L CA -1.478 53.370 54.840 0.015 0.000 0.903 150 L CB 0.924 42.962 42.059 -0.035 0.000 1.512 150 L HN -0.115 nan 8.230 nan 0.000 0.404 151 F N -1.921 117.924 119.950 -0.176 0.000 2.688 151 F HA 0.883 5.410 4.527 0.000 0.000 0.308 151 F C -0.725 175.001 175.800 -0.123 0.000 1.117 151 F CA -0.416 57.484 58.000 -0.166 0.000 0.976 151 F CB 1.145 39.916 39.000 -0.382 0.000 1.291 151 F HN 0.805 nan 8.300 nan 0.000 0.439 152 S N 1.021 116.736 115.700 0.024 0.000 2.607 152 S HA 0.930 5.400 4.470 0.000 0.000 0.303 152 S C -1.454 173.041 174.600 -0.175 0.000 1.086 152 S CA -0.841 57.234 58.200 -0.208 0.000 0.995 152 S CB 2.011 64.973 63.200 -0.396 0.000 1.084 152 S HN 0.809 nan 8.310 nan 0.000 0.507 153 V N 2.107 121.836 119.914 -0.308 0.000 2.656 153 V HA 0.580 4.700 4.120 0.000 0.000 0.307 153 V C -1.701 174.210 176.094 -0.304 0.000 1.051 153 V CA -0.670 61.489 62.300 -0.236 0.000 0.893 153 V CB 1.717 33.471 31.823 -0.114 0.000 0.999 153 V HN 0.935 nan 8.190 nan 0.000 0.426 154 Y N 5.306 125.392 120.300 -0.357 0.000 2.346 154 Y HA 0.712 5.262 4.550 0.000 0.000 0.332 154 Y C -1.270 174.481 175.900 -0.248 0.000 0.985 154 Y CA -0.853 57.075 58.100 -0.286 0.000 1.112 154 Y CB 1.434 39.660 38.460 -0.390 0.000 1.170 154 Y HN 0.518 nan 8.280 nan 0.000 0.447 155 L N 5.768 126.383 121.223 -1.014 0.000 2.322 155 L HA 0.561 4.901 4.340 0.000 0.000 0.281 155 L C 0.325 176.695 176.870 -0.834 0.000 1.014 155 L CA -0.821 53.505 54.840 -0.856 0.000 0.815 155 L CB 1.846 43.363 42.059 -0.903 0.000 1.247 155 L HN 0.643 nan 8.230 nan 0.000 0.421 156 S N 0.937 116.440 115.700 -0.328 0.000 2.633 156 S HA 0.462 4.932 4.470 0.000 0.000 0.257 156 S C 0.023 174.614 174.600 -0.014 0.000 1.265 156 S CA -0.656 57.478 58.200 -0.111 0.000 0.980 156 S CB 1.143 64.377 63.200 0.058 0.000 1.017 156 S HN 0.670 nan 8.310 nan 0.000 0.577 157 S N -0.126 115.582 115.700 0.012 0.000 2.661 157 S HA 0.459 4.929 4.470 0.000 0.000 0.285 157 S C -0.650 173.948 174.600 -0.003 0.000 1.138 157 S CA -1.119 57.086 58.200 0.008 0.000 0.855 157 S CB 0.969 64.166 63.200 -0.006 0.000 1.136 157 S HN 0.785 nan 8.310 nan 0.000 0.484 158 N N 1.429 120.119 118.700 -0.018 0.000 2.686 158 N HA -0.186 4.555 4.740 0.000 0.000 0.261 158 N C -1.441 174.041 175.510 -0.046 0.000 1.001 158 N CA 0.383 53.414 53.050 -0.031 0.000 0.764 158 N CB -1.337 37.138 38.487 -0.020 0.000 0.898 158 N HN 0.756 nan 8.380 nan 0.000 0.544 159 D N -0.680 119.674 120.400 -0.077 0.000 2.704 159 D HA -0.172 4.468 4.640 0.000 0.000 0.232 159 D C -0.424 175.836 176.300 -0.065 0.000 1.183 159 D CA 1.368 55.305 54.000 -0.105 0.000 0.647 159 D CB -0.195 40.534 40.800 -0.118 0.000 1.013 159 D HN 0.454 nan 8.370 nan 0.000 0.415 160 D N -1.028 119.350 120.400 -0.037 0.000 2.440 160 D HA 0.505 5.145 4.640 0.000 0.000 0.258 160 D C 0.214 176.518 176.300 0.006 0.000 1.092 160 D CA -0.517 53.481 54.000 -0.003 0.000 1.016 160 D CB 1.217 42.034 40.800 0.029 0.000 1.141 160 D HN 0.031 nan 8.370 nan 0.000 0.552 161 S N -1.567 114.151 115.700 0.030 0.000 2.565 161 S HA 0.599 5.069 4.470 0.000 0.000 0.290 161 S C 0.658 175.320 174.600 0.102 0.000 1.150 161 S CA 0.418 58.642 58.200 0.041 0.000 1.058 161 S CB 0.977 64.194 63.200 0.028 0.000 1.032 161 S HN 0.647 nan 8.310 nan 0.000 0.510 162 G N 1.934 110.810 108.800 0.127 0.000 2.551 162 G HA2 -0.128 3.832 3.960 0.000 0.000 0.186 162 G HA3 -0.128 3.832 3.960 0.000 0.000 0.186 162 G C -0.030 175.059 174.900 0.315 0.000 1.002 162 G CA -0.006 45.234 45.100 0.233 0.000 0.723 162 G HN 0.920 nan 8.290 nan 0.000 0.481 163 S N 0.236 116.045 115.700 0.181 0.000 2.546 163 S HA 0.466 4.936 4.470 0.000 0.000 0.290 163 S C 0.056 174.677 174.600 0.035 0.000 1.290 163 S CA 0.692 58.936 58.200 0.074 0.000 1.069 163 S CB 1.960 65.198 63.200 0.063 0.000 0.846 163 S HN 1.371 nan 8.310 nan 0.000 0.495 164 V N 4.294 124.202 119.914 -0.010 0.000 3.012 164 V HA 0.571 4.691 4.120 0.000 0.000 0.307 164 V C -1.360 174.627 176.094 -0.178 0.000 1.166 164 V CA -0.646 61.596 62.300 -0.097 0.000 0.974 164 V CB 2.373 34.164 31.823 -0.054 0.000 1.040 164 V HN 0.582 nan 8.190 nan 0.000 0.428 165 V N 7.233 127.019 119.914 -0.213 0.000 2.326 165 V HA 0.454 4.574 4.120 0.000 0.000 0.281 165 V C -0.118 175.921 176.094 -0.091 0.000 1.015 165 V CA -0.429 61.748 62.300 -0.205 0.000 0.823 165 V CB 1.295 32.894 31.823 -0.374 0.000 1.009 165 V HN 0.688 nan 8.190 nan 0.000 0.436 166 L N 6.101 127.317 121.223 -0.011 0.000 2.278 166 L HA 0.448 4.788 4.340 0.000 0.000 0.287 166 L C -0.234 176.730 176.870 0.156 0.000 1.072 166 L CA -0.280 54.608 54.840 0.081 0.000 0.819 166 L CB 0.927 43.063 42.059 0.129 0.000 1.176 166 L HN 0.438 nan 8.230 nan 0.000 0.435 167 L N 3.981 125.309 121.223 0.175 0.000 2.281 167 L HA 0.320 4.660 4.340 0.000 0.000 0.285 167 L C 1.148 178.230 176.870 0.352 0.000 1.074 167 L CA -0.214 54.805 54.840 0.299 0.000 0.817 167 L CB 0.788 43.006 42.059 0.265 0.000 1.168 167 L HN 0.929 nan 8.230 nan 0.000 0.434 168 G N 2.565 111.654 108.800 0.482 0.000 2.272 168 G HA2 -0.035 3.925 3.960 0.000 0.000 0.280 168 G HA3 -0.035 3.925 3.960 0.000 0.000 0.280 168 G C 0.217 175.276 174.900 0.265 0.000 1.067 168 G CA 0.059 45.394 45.100 0.391 0.000 0.902 168 G HN 1.193 nan 8.290 nan 0.000 0.500 169 G N -1.409 107.535 108.800 0.238 0.000 2.489 169 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 169 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 169 G C -1.021 174.013 174.900 0.223 0.000 1.487 169 G CA -0.582 44.643 45.100 0.209 0.000 0.795 169 G HN 0.777 nan 8.290 nan 0.000 0.513 170 I N 0.234 120.953 120.570 0.249 0.000 2.740 170 I HA 0.536 4.706 4.170 0.000 0.000 0.303 170 I C -1.359 174.950 176.117 0.320 0.000 1.044 170 I CA -0.803 60.704 61.300 0.344 0.000 1.064 170 I CB 2.687 40.883 38.000 0.326 0.000 1.249 170 I HN 0.382 nan 8.210 nan 0.000 0.433 171 D N 2.373 123.007 120.400 0.389 0.000 2.336 171 D HA 0.232 4.872 4.640 0.000 0.000 0.248 171 D C 0.532 176.845 176.300 0.022 0.000 1.326 171 D CA -0.303 53.835 54.000 0.229 0.000 0.973 171 D CB 1.517 42.527 40.800 0.350 0.000 1.255 171 D HN 0.422 nan 8.370 nan 0.000 0.558 172 S N 0.982 116.594 115.700 -0.147 0.000 2.428 172 S HA -0.244 4.226 4.470 0.000 0.000 0.240 172 S C 1.940 176.112 174.600 -0.714 0.000 1.036 172 S CA 1.661 59.473 58.200 -0.647 0.000 1.009 172 S CB -0.182 62.750 63.200 -0.445 0.000 0.803 172 S HN 0.663 nan 8.310 nan 0.000 0.486 173 S N 0.158 115.566 115.700 -0.486 0.000 2.469 173 S HA -0.083 4.387 4.470 0.000 0.000 0.238 173 S C 1.342 175.573 174.600 -0.615 0.000 0.998 173 S CA 0.705 58.583 58.200 -0.536 0.000 0.957 173 S CB -0.589 62.285 63.200 -0.543 0.000 0.764 173 S HN 0.589 nan 8.310 nan 0.000 0.514 174 Y N 1.337 121.392 120.300 -0.408 0.000 2.517 174 Y HA 0.281 4.832 4.550 0.000 0.000 0.281 174 Y C 0.971 176.714 175.900 -0.263 0.000 1.125 174 Y CA -0.721 57.151 58.100 -0.381 0.000 1.283 174 Y CB -0.188 38.095 38.460 -0.295 0.000 1.042 174 Y HN 0.591 nan 8.280 nan 0.000 0.547 175 Y N -1.996 118.119 120.300 -0.308 0.000 2.693 175 Y HA 0.795 5.345 4.550 0.000 0.000 0.331 175 Y C -0.275 175.528 175.900 -0.162 0.000 1.092 175 Y CA -1.690 56.279 58.100 -0.219 0.000 1.131 175 Y CB 1.033 39.320 38.460 -0.288 0.000 1.318 175 Y HN -0.217 nan 8.280 nan 0.000 0.510 176 T N -1.671 112.943 114.554 0.100 0.000 2.903 176 T HA 0.748 5.098 4.350 0.000 0.000 0.299 176 T C 0.094 174.881 174.700 0.147 0.000 1.093 176 T CA -0.277 61.830 62.100 0.011 0.000 1.002 176 T CB 1.061 69.912 68.868 -0.027 0.000 1.127 176 T HN 2.282 nan 8.240 nan 0.000 0.488 177 G N 0.957 109.810 108.800 0.087 0.000 2.632 177 G HA2 0.116 4.076 3.960 0.000 0.000 0.224 177 G HA3 0.116 4.076 3.960 0.000 0.000 0.224 177 G C -0.263 174.739 174.900 0.169 0.000 1.341 177 G CA -0.217 44.942 45.100 0.098 0.000 0.880 177 G HN 1.418 nan 8.290 nan 0.000 0.566 178 S N -1.049 114.716 115.700 0.109 0.000 2.537 178 S HA 0.690 5.160 4.470 0.000 0.000 0.301 178 S C 0.493 175.084 174.600 -0.016 0.000 1.092 178 S CA -0.651 57.610 58.200 0.102 0.000 1.048 178 S CB 0.865 64.110 63.200 0.076 0.000 1.053 178 S HN 0.741 nan 8.310 nan 0.000 0.501 179 L N 4.381 125.528 121.223 -0.126 0.000 2.462 179 L HA 0.223 4.563 4.340 0.000 0.000 0.272 179 L C 0.107 176.770 176.870 -0.344 0.000 1.166 179 L CA -0.101 54.500 54.840 -0.399 0.000 0.880 179 L CB 0.257 41.955 42.059 -0.601 0.000 1.142 179 L HN 0.591 nan 8.230 nan 0.000 0.473 180 N N 3.834 122.341 118.700 -0.320 0.000 2.469 180 N HA 0.177 4.917 4.740 0.000 0.000 0.253 180 N C -0.952 174.407 175.510 -0.250 0.000 0.970 180 N CA -0.403 52.563 53.050 -0.140 0.000 0.940 180 N CB 1.010 39.520 38.487 0.038 0.000 1.128 180 N HN 0.370 nan 8.380 nan 0.000 0.503 181 W N 1.487 122.792 121.300 0.009 0.000 2.218 181 W HA 0.345 5.005 4.660 0.000 0.000 0.326 181 W C 0.307 176.824 176.519 -0.005 0.000 1.276 181 W CA -0.461 56.873 57.345 -0.018 0.000 1.210 181 W CB 0.731 30.182 29.460 -0.016 0.000 1.143 181 W HN 0.029 nan 8.180 nan 0.000 0.563 182 V N 4.984 125.016 119.914 0.196 0.000 2.577 182 V HA 0.352 4.472 4.120 0.000 0.000 0.303 182 V C -1.930 174.247 176.094 0.138 0.000 1.042 182 V CA -2.381 59.985 62.300 0.111 0.000 0.872 182 V CB 1.883 33.705 31.823 -0.003 0.000 0.998 182 V HN 0.319 nan 8.190 nan 0.000 0.423 183 P HA 0.178 nan 4.420 nan 0.000 0.275 183 P C -0.448 176.908 177.300 0.093 0.000 1.227 183 P CA -0.033 63.129 63.100 0.103 0.000 0.781 183 P CB 1.454 33.195 31.700 0.069 0.000 0.906 184 V N 3.762 123.741 119.914 0.109 0.000 2.405 184 V HA -0.035 4.085 4.120 0.000 0.000 0.264 184 V C 2.134 178.232 176.094 0.006 0.000 1.048 184 V CA 0.541 62.892 62.300 0.085 0.000 0.966 184 V CB -0.063 31.818 31.823 0.098 0.000 1.015 184 V HN 0.719 nan 8.190 nan 0.000 0.477 185 S N 4.739 120.444 115.700 0.009 0.000 2.359 185 S HA -0.071 4.400 4.470 0.000 0.000 0.224 185 S C 0.615 175.185 174.600 -0.049 0.000 1.035 185 S CA 0.844 59.038 58.200 -0.011 0.000 1.018 185 S CB -0.156 63.046 63.200 0.004 0.000 0.876 185 S HN 0.521 nan 8.310 nan 0.000 0.448 186 V N 1.883 121.751 119.914 -0.077 0.000 2.623 186 V HA 0.358 4.478 4.120 0.000 0.000 0.304 186 V C -0.878 175.047 176.094 -0.281 0.000 1.054 186 V CA -0.888 61.331 62.300 -0.135 0.000 0.882 186 V CB 1.869 33.648 31.823 -0.074 0.000 1.002 186 V HN 0.310 nan 8.190 nan 0.000 0.424 187 E N 2.968 122.904 120.200 -0.440 0.000 2.129 187 E HA 0.551 4.901 4.350 0.000 0.000 0.283 187 E C 0.767 176.957 176.600 -0.683 0.000 1.080 187 E CA 0.526 56.375 56.400 -0.917 0.000 0.867 187 E CB 1.315 30.414 29.700 -1.001 0.000 1.056 187 E HN 0.969 nan 8.360 nan 0.000 0.404 188 G N 3.196 111.621 108.800 -0.625 0.000 4.302 188 G HA2 -0.076 3.884 3.960 0.000 0.000 0.137 188 G HA3 -0.076 3.884 3.960 0.000 0.000 0.137 188 G C -0.732 174.000 174.900 -0.280 0.000 1.147 188 G CA -0.386 44.492 45.100 -0.370 0.000 1.041 188 G HN 0.352 nan 8.290 nan 0.000 0.344 189 Y N -0.455 119.798 120.300 -0.079 0.000 2.480 189 Y HA 0.614 5.164 4.550 0.000 0.000 0.323 189 Y C -0.380 175.524 175.900 0.006 0.000 1.267 189 Y CA -1.066 57.054 58.100 0.033 0.000 1.336 189 Y CB 0.836 39.344 38.460 0.080 0.000 1.361 189 Y HN 0.238 nan 8.280 nan 0.000 0.518 190 W N 2.044 123.588 121.300 0.408 0.000 1.664 190 W HA 0.330 4.990 4.660 0.000 0.000 0.428 190 W C -0.015 176.623 176.519 0.199 0.000 0.726 190 W CA -0.223 57.327 57.345 0.341 0.000 1.774 190 W CB -0.190 29.524 29.460 0.425 0.000 1.801 190 W HN 0.302 nan 8.180 nan 0.000 0.243 191 Q N 1.682 121.640 119.800 0.265 0.000 2.293 191 Q HA 0.567 4.907 4.340 0.000 0.000 0.251 191 Q C -0.351 175.715 176.000 0.110 0.000 0.930 191 Q CA 0.154 56.053 55.803 0.161 0.000 0.893 191 Q CB 0.929 29.737 28.738 0.117 0.000 1.215 191 Q HN 0.358 nan 8.270 nan 0.000 0.425 192 I N 1.114 121.719 120.570 0.060 0.000 2.994 192 I HA 0.214 4.384 4.170 0.000 0.000 0.306 192 I C -0.773 175.338 176.117 -0.010 0.000 1.195 192 I CA -0.858 60.454 61.300 0.018 0.000 1.001 192 I CB 2.794 40.782 38.000 -0.020 0.000 1.244 192 I HN 0.509 nan 8.210 nan 0.000 0.437 193 T N 5.251 119.797 114.554 -0.014 0.000 2.739 193 T HA 0.355 4.705 4.350 0.000 0.000 0.298 193 T C -0.190 174.482 174.700 -0.046 0.000 0.929 193 T CA -0.322 61.765 62.100 -0.022 0.000 1.014 193 T CB -0.079 68.784 68.868 -0.008 0.000 0.914 193 T HN 0.083 nan 8.240 nan 0.000 0.509 194 L N 3.437 124.614 121.223 -0.076 0.000 2.417 194 L HA 0.298 4.639 4.340 0.000 0.000 0.268 194 L C 1.183 178.004 176.870 -0.081 0.000 1.158 194 L CA 0.381 55.160 54.840 -0.102 0.000 0.819 194 L CB 0.897 42.844 42.059 -0.187 0.000 1.112 194 L HN 0.518 nan 8.230 nan 0.000 0.458 195 D N -0.557 119.806 120.400 -0.061 0.000 2.379 195 D HA 0.151 4.791 4.640 0.000 0.000 0.218 195 D C 0.021 176.273 176.300 -0.080 0.000 1.006 195 D CA 0.805 54.775 54.000 -0.051 0.000 0.893 195 D CB 0.524 41.312 40.800 -0.019 0.000 1.019 195 D HN 0.521 nan 8.370 nan 0.000 0.503 196 S N -0.962 114.672 115.700 -0.110 0.000 2.686 196 S HA 0.422 4.892 4.470 0.000 0.000 0.273 196 S C -1.673 172.786 174.600 -0.235 0.000 1.060 196 S CA -0.970 57.135 58.200 -0.159 0.000 0.845 196 S CB 0.495 63.627 63.200 -0.112 0.000 1.086 196 S HN -0.019 nan 8.310 nan 0.000 0.461 197 I N 2.303 122.678 120.570 -0.324 0.000 2.439 197 I HA 0.532 4.702 4.170 0.000 0.000 0.283 197 I C 0.145 176.058 176.117 -0.340 0.000 1.023 197 I CA -0.302 60.694 61.300 -0.507 0.000 1.100 197 I CB 2.019 39.620 38.000 -0.664 0.000 1.238 197 I HN 1.002 nan 8.210 nan 0.000 0.445 198 T N 3.243 117.626 114.554 -0.285 0.000 2.910 198 T HA 0.822 5.172 4.350 0.000 0.000 0.287 198 T C -0.519 174.087 174.700 -0.157 0.000 1.050 198 T CA -0.883 61.109 62.100 -0.179 0.000 1.011 198 T CB 2.530 71.331 68.868 -0.112 0.000 1.195 198 T HN 0.592 nan 8.240 nan 0.000 0.540 199 M N 1.889 121.429 119.600 -0.100 0.000 2.310 199 M HA 0.339 4.819 4.480 0.000 0.000 0.242 199 M C -1.617 174.662 176.300 -0.034 0.000 1.000 199 M CA -0.103 55.159 55.300 -0.063 0.000 0.970 199 M CB 0.764 33.312 32.600 -0.088 0.000 2.191 199 M HN 0.815 nan 8.290 nan 0.000 0.470 200 D N 3.157 123.551 120.400 -0.010 0.000 3.068 200 D HA -0.134 4.506 4.640 0.000 0.000 0.218 200 D C 0.870 177.163 176.300 -0.012 0.000 1.145 200 D CA 2.272 56.270 54.000 -0.003 0.000 0.896 200 D CB -1.522 39.276 40.800 -0.002 0.000 1.105 200 D HN 1.357 nan 8.370 nan 0.000 0.423 201 G N -0.261 108.527 108.800 -0.020 0.000 2.284 201 G HA2 -0.313 3.647 3.960 0.000 0.000 0.230 201 G HA3 -0.313 3.647 3.960 0.000 0.000 0.230 201 G C 0.075 174.956 174.900 -0.032 0.000 1.021 201 G CA 0.468 45.555 45.100 -0.022 0.000 0.619 201 G HN 0.726 nan 8.290 nan 0.000 0.510 202 E N 1.279 121.457 120.200 -0.036 0.000 2.301 202 E HA 0.591 4.941 4.350 0.000 0.000 0.275 202 E C -0.483 176.080 176.600 -0.061 0.000 1.030 202 E CA -0.260 56.114 56.400 -0.042 0.000 0.852 202 E CB 0.952 30.630 29.700 -0.037 0.000 1.060 202 E HN 0.046 nan 8.360 nan 0.000 0.401 203 T N 3.585 118.102 114.554 -0.062 0.000 2.814 203 T HA 0.163 4.513 4.350 0.000 0.000 0.297 203 T C 0.893 175.544 174.700 -0.082 0.000 0.956 203 T CA -0.320 61.731 62.100 -0.082 0.000 1.123 203 T CB 0.023 68.849 68.868 -0.070 0.000 0.902 203 T HN 0.599 nan 8.240 nan 0.000 0.528 204 I N 0.038 120.541 120.570 -0.111 0.000 4.025 204 I HA 0.730 4.900 4.170 0.000 0.000 0.336 204 I C 0.412 176.479 176.117 -0.083 0.000 1.390 204 I CA -0.628 60.612 61.300 -0.100 0.000 1.099 204 I CB 0.071 37.995 38.000 -0.127 0.000 1.049 204 I HN 0.586 nan 8.210 nan 0.000 0.394 205 A N -0.086 122.677 122.820 -0.095 0.000 2.481 205 A HA 0.354 4.675 4.320 0.000 0.000 0.295 205 A C 0.327 177.838 177.584 -0.122 0.000 0.986 205 A CA -0.055 51.955 52.037 -0.046 0.000 0.617 205 A CB 0.049 19.063 19.000 0.023 0.000 1.364 205 A HN 0.681 nan 8.150 nan 0.000 0.452 206 c N 0.513 119.074 118.600 -0.066 0.000 4.185 206 c HA -0.112 4.458 4.570 0.000 0.000 0.297 206 c C 0.881 174.906 174.090 -0.108 0.000 1.463 206 c CA 1.066 57.310 56.329 -0.142 0.000 2.032 206 c CB -2.902 39.345 42.510 -0.439 0.000 1.282 206 c HN 2.228 nan 8.230 nan 0.000 0.770 207 S N -0.237 115.427 115.700 -0.060 0.000 2.498 207 S HA 0.440 4.911 4.470 0.000 0.000 0.281 207 S C 1.340 175.920 174.600 -0.034 0.000 1.265 207 S CA 1.295 59.464 58.200 -0.051 0.000 1.071 207 S CB 0.488 63.667 63.200 -0.035 0.000 0.894 207 S HN 2.372 nan 8.310 nan 0.000 0.491 208 G N 2.950 111.727 108.800 -0.037 0.000 2.159 208 G HA2 0.148 4.108 3.960 0.000 0.000 0.227 208 G HA3 0.148 4.108 3.960 0.000 0.000 0.227 208 G C 0.904 175.789 174.900 -0.025 0.000 0.986 208 G CA 0.008 45.093 45.100 -0.024 0.000 0.651 208 G HN 2.034 nan 8.290 nan 0.000 0.523 209 G N -1.821 106.953 108.800 -0.044 0.000 2.692 209 G HA2 0.459 4.419 3.960 0.000 0.000 0.686 209 G HA3 0.459 4.419 3.960 0.000 0.000 0.686 209 G C 0.526 175.402 174.900 -0.040 0.000 1.243 209 G CA 0.662 45.734 45.100 -0.047 0.000 0.782 209 G HN 2.650 nan 8.290 nan 0.000 0.625 210 c N 0.256 118.823 118.600 -0.054 0.000 3.275 210 c HA 0.870 5.440 4.570 0.000 0.000 0.340 210 c C -0.625 173.459 174.090 -0.009 0.000 1.366 210 c CA -1.132 55.188 56.329 -0.016 0.000 1.227 210 c CB 1.666 44.158 42.510 -0.030 0.000 1.512 210 c HN 1.132 nan 8.230 nan 0.000 0.461 211 Q N 0.970 120.809 119.800 0.065 0.000 2.214 211 Q HA 0.824 5.164 4.340 0.000 0.000 0.251 211 Q C 0.008 176.077 176.000 0.116 0.000 0.936 211 Q CA 0.258 56.102 55.803 0.068 0.000 0.894 211 Q CB 1.889 30.674 28.738 0.078 0.000 1.252 211 Q HN 1.382 nan 8.270 nan 0.000 0.448 212 A N 1.694 124.554 122.820 0.066 0.000 2.606 212 A HA 0.804 5.124 4.320 0.000 0.000 0.293 212 A C -1.177 176.428 177.584 0.035 0.000 1.082 212 A CA -0.735 51.346 52.037 0.074 0.000 0.685 212 A CB 1.216 20.217 19.000 0.002 0.000 1.284 212 A HN 0.687 nan 8.150 nan 0.000 0.408 213 I N -1.469 119.114 120.570 0.022 0.000 2.689 213 I HA 0.770 4.941 4.170 0.000 0.000 0.299 213 I C -1.029 175.117 176.117 0.048 0.000 1.059 213 I CA -1.208 60.129 61.300 0.061 0.000 1.055 213 I CB 2.242 40.240 38.000 -0.002 0.000 1.243 213 I HN 0.204 nan 8.210 nan 0.000 0.425 214 V N 3.530 123.533 119.914 0.147 0.000 2.322 214 V HA 0.221 4.341 4.120 0.000 0.000 0.258 214 V C -0.545 175.665 176.094 0.194 0.000 1.074 214 V CA 0.169 62.547 62.300 0.130 0.000 0.909 214 V CB 0.087 31.998 31.823 0.147 0.000 1.090 214 V HN 0.707 nan 8.190 nan 0.000 0.486 215 D N 3.064 123.525 120.400 0.101 0.000 2.303 215 D HA 0.341 4.981 4.640 0.000 0.000 0.236 215 D C 1.268 177.601 176.300 0.054 0.000 1.068 215 D CA -0.124 53.929 54.000 0.088 0.000 0.830 215 D CB 1.997 42.823 40.800 0.043 0.000 1.109 215 D HN 0.556 nan 8.370 nan 0.000 0.496 216 T N -0.180 114.394 114.554 0.032 0.000 3.067 216 T HA 0.111 4.461 4.350 0.000 0.000 0.257 216 T C 1.749 176.453 174.700 0.007 0.000 1.105 216 T CA 0.297 62.385 62.100 -0.021 0.000 1.104 216 T CB 0.137 68.959 68.868 -0.075 0.000 0.925 216 T HN 0.327 nan 8.240 nan 0.000 0.498 217 G N 0.809 109.625 108.800 0.028 0.000 2.920 217 G HA2 0.245 4.205 3.960 0.000 0.000 0.208 217 G HA3 0.245 4.205 3.960 0.000 0.000 0.208 217 G C 0.243 175.178 174.900 0.058 0.000 1.159 217 G CA -0.005 45.113 45.100 0.029 0.000 0.784 217 G HN 0.497 nan 8.290 nan 0.000 0.535 218 T N -0.121 114.470 114.554 0.062 0.000 2.807 218 T HA 0.383 4.733 4.350 0.000 0.000 0.279 218 T C 1.107 175.858 174.700 0.085 0.000 0.993 218 T CA -0.451 61.691 62.100 0.070 0.000 0.970 218 T CB 1.983 70.875 68.868 0.041 0.000 0.950 218 T HN 0.006 nan 8.240 nan 0.000 0.441 219 S N 2.056 117.821 115.700 0.108 0.000 2.345 219 S HA 0.056 4.526 4.470 0.000 0.000 0.219 219 S C 0.756 175.402 174.600 0.076 0.000 1.031 219 S CA 0.692 58.962 58.200 0.118 0.000 0.984 219 S CB -0.124 63.156 63.200 0.133 0.000 0.874 219 S HN 0.359 nan 8.310 nan 0.000 0.451 220 L N 0.763 122.019 121.223 0.055 0.000 2.431 220 L HA 0.466 4.806 4.340 0.000 0.000 0.260 220 L C -0.257 176.612 176.870 -0.002 0.000 1.098 220 L CA -0.494 54.356 54.840 0.017 0.000 0.800 220 L CB 0.093 42.168 42.059 0.028 0.000 1.210 220 L HN 0.154 nan 8.230 nan 0.000 0.465 221 L N 0.701 121.888 121.223 -0.060 0.000 2.295 221 L HA 0.349 4.689 4.340 0.000 0.000 0.288 221 L C 0.049 176.970 176.870 0.085 0.000 1.079 221 L CA 0.641 55.470 54.840 -0.018 0.000 0.830 221 L CB 0.220 42.194 42.059 -0.141 0.000 1.200 221 L HN 0.591 nan 8.230 nan 0.000 0.438 222 T N 3.320 117.910 114.554 0.059 0.000 2.928 222 T HA 0.863 5.213 4.350 0.000 0.000 0.284 222 T C 0.039 174.602 174.700 -0.228 0.000 1.008 222 T CA -0.128 61.951 62.100 -0.034 0.000 1.057 222 T CB 1.473 70.303 68.868 -0.063 0.000 1.018 222 T HN 0.825 nan 8.240 nan 0.000 0.493 223 G N 1.883 110.355 108.800 -0.547 0.000 2.601 223 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 223 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 223 G C -3.360 171.051 174.900 -0.816 0.000 1.456 223 G CA -1.135 43.150 45.100 -1.359 0.000 0.804 223 G HN 0.415 nan 8.290 nan 0.000 0.499 224 P HA 0.061 nan 4.420 nan 0.000 0.266 224 P C 1.246 178.403 177.300 -0.239 0.000 1.180 224 P CA 0.329 63.224 63.100 -0.342 0.000 0.765 224 P CB 0.584 32.157 31.700 -0.213 0.000 0.806 225 T N 0.908 115.376 114.554 -0.142 0.000 2.607 225 T HA -0.240 4.110 4.350 0.000 0.000 0.267 225 T C 1.858 176.516 174.700 -0.071 0.000 1.049 225 T CA 2.097 64.142 62.100 -0.091 0.000 1.162 225 T CB -0.881 67.953 68.868 -0.057 0.000 0.863 225 T HN 0.511 nan 8.240 nan 0.000 0.424 226 S N 1.369 117.038 115.700 -0.051 0.000 2.401 226 S HA -0.281 4.190 4.470 0.000 0.000 0.236 226 S C 2.374 176.965 174.600 -0.014 0.000 1.058 226 S CA 2.162 60.347 58.200 -0.024 0.000 1.151 226 S CB -0.887 62.308 63.200 -0.008 0.000 1.049 226 S HN 0.584 nan 8.310 nan 0.000 0.432 227 A N 0.588 123.408 122.820 0.000 0.000 1.902 227 A HA -0.019 4.301 4.320 0.000 0.000 0.217 227 A C 2.134 179.730 177.584 0.021 0.000 1.181 227 A CA 1.746 53.820 52.037 0.063 0.000 0.623 227 A CB -0.815 18.325 19.000 0.233 0.000 0.818 227 A HN 0.570 nan 8.150 nan 0.000 0.443 228 I N 0.120 120.655 120.570 -0.057 0.000 2.361 228 I HA -0.069 4.101 4.170 0.000 0.000 0.251 228 I C 1.900 177.983 176.117 -0.057 0.000 1.133 228 I CA 0.314 61.576 61.300 -0.064 0.000 1.413 228 I CB -0.930 37.025 38.000 -0.073 0.000 1.073 228 I HN 0.336 nan 8.210 nan 0.000 0.424 232 I N 2.613 123.103 120.570 -0.133 0.000 2.087 232 I HA -0.335 3.835 4.170 0.000 0.000 0.240 232 I C 2.327 178.302 176.117 -0.236 0.000 1.054 232 I CA 1.611 62.754 61.300 -0.262 0.000 1.311 232 I CB -0.469 37.264 38.000 -0.445 0.000 1.024 232 I HN 0.286 nan 8.210 nan 0.000 0.402 233 Q N 0.581 120.284 119.800 -0.163 0.000 2.077 233 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 233 Q C 2.434 178.410 176.000 -0.041 0.000 0.989 233 Q CA 2.116 57.876 55.803 -0.071 0.000 0.853 233 Q CB -0.655 28.074 28.738 -0.014 0.000 0.907 233 Q HN 0.488 nan 8.270 nan 0.000 0.418 234 S N 1.452 117.127 115.700 -0.041 0.000 2.400 234 S HA -0.142 4.328 4.470 0.000 0.000 0.232 234 S C 1.371 175.956 174.600 -0.026 0.000 1.025 234 S CA 1.432 59.618 58.200 -0.023 0.000 0.993 234 S CB -0.202 62.985 63.200 -0.023 0.000 0.808 234 S HN 0.350 nan 8.310 nan 0.000 0.478 235 D N 1.558 121.926 120.400 -0.053 0.000 2.183 235 D HA -0.023 4.617 4.640 0.000 0.000 0.203 235 D C 1.838 178.126 176.300 -0.020 0.000 0.969 235 D CA 0.793 54.765 54.000 -0.048 0.000 0.842 235 D CB -0.312 40.436 40.800 -0.087 0.000 0.957 235 D HN 0.630 nan 8.370 nan 0.000 0.484 236 I N -3.764 116.796 120.570 -0.017 0.000 3.427 236 I HA 0.304 4.474 4.170 0.000 0.000 0.288 236 I C 1.138 177.302 176.117 0.078 0.000 1.249 236 I CA 0.728 62.065 61.300 0.061 0.000 1.421 236 I CB 0.343 38.410 38.000 0.111 0.000 1.086 236 I HN 0.028 nan 8.210 nan 0.000 0.448 237 G N 1.686 110.515 108.800 0.048 0.000 2.151 237 G HA2 -0.041 3.919 3.960 0.000 0.000 0.156 237 G HA3 -0.041 3.919 3.960 0.000 0.000 0.156 237 G C 0.234 175.167 174.900 0.055 0.000 1.017 237 G CA -0.180 44.950 45.100 0.049 0.000 0.686 237 G HN 0.841 nan 8.290 nan 0.000 0.503 238 A N -0.230 122.623 122.820 0.054 0.000 2.386 238 A HA 0.847 5.167 4.320 0.000 0.000 0.248 238 A C 0.646 178.256 177.584 0.043 0.000 1.082 238 A CA 0.877 52.950 52.037 0.061 0.000 0.789 238 A CB 0.773 19.814 19.000 0.069 0.000 1.025 238 A HN 1.348 nan 8.150 nan 0.000 0.490 239 S N 0.413 116.140 115.700 0.045 0.000 2.533 239 S HA 0.325 4.795 4.470 0.000 0.000 0.271 239 S C -1.232 173.388 174.600 0.033 0.000 1.143 239 S CA -0.754 57.467 58.200 0.034 0.000 0.891 239 S CB 1.511 64.729 63.200 0.030 0.000 1.105 239 S HN 0.708 nan 8.310 nan 0.000 0.468 240 E N 3.156 123.373 120.200 0.027 0.000 2.129 240 E HA 0.154 4.504 4.350 0.000 0.000 0.283 240 E C 0.165 176.779 176.600 0.023 0.000 1.080 240 E CA -0.082 56.333 56.400 0.025 0.000 0.867 240 E CB 0.357 30.070 29.700 0.021 0.000 1.056 240 E HN 0.776 nan 8.360 nan 0.000 0.404 241 N N 0.316 119.031 118.700 0.024 0.000 2.593 241 N HA 0.110 4.850 4.740 0.000 0.000 0.304 241 N C 0.985 176.507 175.510 0.019 0.000 1.296 241 N CA -0.629 52.434 53.050 0.021 0.000 0.950 241 N CB 0.510 39.011 38.487 0.023 0.000 1.127 241 N HN 0.126 nan 8.380 nan 0.000 0.587 242 S N -1.104 114.606 115.700 0.017 0.000 2.465 242 S HA -0.121 4.349 4.470 0.000 0.000 0.241 242 S C -0.218 174.390 174.600 0.015 0.000 1.000 242 S CA 1.222 59.431 58.200 0.014 0.000 0.964 242 S CB -0.771 62.437 63.200 0.013 0.000 0.763 242 S HN 0.566 nan 8.310 nan 0.000 0.512 243 D N 0.085 120.495 120.400 0.017 0.000 2.772 243 D HA 0.392 5.032 4.640 0.000 0.000 0.272 243 D C 0.640 176.953 176.300 0.021 0.000 1.314 243 D CA 0.374 54.384 54.000 0.017 0.000 0.835 243 D CB 0.241 41.051 40.800 0.016 0.000 1.080 243 D HN 0.280 nan 8.370 nan 0.000 0.482 244 G N 1.275 110.088 108.800 0.021 0.000 2.421 244 G HA2 -0.321 3.639 3.960 0.000 0.000 0.300 244 G HA3 -0.321 3.639 3.960 0.000 0.000 0.300 244 G C -0.018 174.900 174.900 0.030 0.000 0.974 244 G CA 0.424 45.538 45.100 0.024 0.000 1.062 244 G HN 0.391 nan 8.290 nan 0.000 0.514 245 E N -0.812 119.407 120.200 0.032 0.000 2.336 245 E HA 0.509 4.859 4.350 0.000 0.000 0.267 245 E C 0.050 176.677 176.600 0.045 0.000 0.906 245 E CA -1.227 55.197 56.400 0.040 0.000 0.781 245 E CB 0.962 30.686 29.700 0.039 0.000 1.261 245 E HN 0.065 nan 8.360 nan 0.000 0.436 246 M N 2.956 122.591 119.600 0.057 0.000 2.435 246 M HA 0.183 4.663 4.480 0.000 0.000 0.344 246 M C -0.455 175.890 176.300 0.074 0.000 1.329 246 M CA -0.408 54.932 55.300 0.068 0.000 1.320 246 M CB -0.096 32.556 32.600 0.087 0.000 1.309 246 M HN 0.365 nan 8.290 nan 0.000 0.451 247 V N 3.502 123.453 119.914 0.062 0.000 2.850 247 V HA 0.886 5.006 4.120 0.000 0.000 0.315 247 V C -0.398 175.735 176.094 0.065 0.000 1.064 247 V CA -0.899 61.438 62.300 0.061 0.000 0.979 247 V CB 2.311 34.161 31.823 0.046 0.000 1.039 247 V HN 0.727 nan 8.190 nan 0.000 0.452 248 I N -0.353 120.258 120.570 0.068 0.000 2.752 248 I HA 0.579 4.749 4.170 0.000 0.000 0.295 248 I C -0.067 176.083 176.117 0.056 0.000 1.219 248 I CA -0.650 60.691 61.300 0.069 0.000 1.030 248 I CB 2.151 40.210 38.000 0.097 0.000 1.259 248 I HN 0.700 nan 8.210 nan 0.000 0.423 249 S N 3.855 119.584 115.700 0.047 0.000 2.714 249 S HA 0.014 4.484 4.470 0.000 0.000 0.318 249 S C 1.315 175.937 174.600 0.037 0.000 1.219 249 S CA -0.205 58.017 58.200 0.037 0.000 1.175 249 S CB -0.420 62.799 63.200 0.032 0.000 0.961 249 S HN 0.797 nan 8.310 nan 0.000 0.518 250 c N 4.489 123.108 118.600 0.031 0.000 2.326 250 c HA -0.195 4.375 4.570 0.000 0.000 0.269 250 c C 2.906 177.009 174.090 0.021 0.000 1.140 250 c CA 1.834 58.178 56.329 0.025 0.000 1.798 250 c CB -1.751 40.770 42.510 0.017 0.000 2.053 250 c HN 0.980 nan 8.230 nan 0.000 0.438 251 S N 0.577 116.287 115.700 0.018 0.000 2.423 251 S HA -0.202 4.269 4.470 0.000 0.000 0.238 251 S C 1.764 176.375 174.600 0.019 0.000 1.028 251 S CA 1.625 59.834 58.200 0.015 0.000 1.000 251 S CB -0.416 62.792 63.200 0.014 0.000 0.797 251 S HN 0.737 nan 8.310 nan 0.000 0.487 252 S N 1.371 117.088 115.700 0.027 0.000 2.469 252 S HA 0.013 4.483 4.470 0.000 0.000 0.238 252 S C 1.608 176.229 174.600 0.035 0.000 0.998 252 S CA 0.572 58.794 58.200 0.036 0.000 0.957 252 S CB -0.427 62.804 63.200 0.051 0.000 0.764 252 S HN 0.471 nan 8.310 nan 0.000 0.514 253 I N 1.830 122.412 120.570 0.020 0.000 2.091 253 I HA -0.284 3.886 4.170 0.000 0.000 0.239 253 I C 2.071 178.186 176.117 -0.004 0.000 1.061 253 I CA 1.604 62.902 61.300 -0.004 0.000 1.317 253 I CB -0.606 37.378 38.000 -0.026 0.000 1.031 253 I HN 0.198 nan 8.210 nan 0.000 0.401 254 D N 0.190 120.590 120.400 -0.000 0.000 2.133 254 D HA -0.204 4.436 4.640 0.000 0.000 0.195 254 D C 2.252 178.560 176.300 0.013 0.000 0.997 254 D CA 1.615 55.617 54.000 0.002 0.000 0.840 254 D CB -0.226 40.575 40.800 0.002 0.000 0.947 254 D HN 0.210 nan 8.370 nan 0.000 0.452 255 S N -0.674 115.039 115.700 0.021 0.000 2.335 255 S HA -0.103 4.367 4.470 0.000 0.000 0.216 255 S C 0.821 175.447 174.600 0.043 0.000 1.032 255 S CA -0.070 58.148 58.200 0.030 0.000 1.000 255 S CB -0.442 62.777 63.200 0.032 0.000 0.928 255 S HN 0.110 nan 8.310 nan 0.000 0.434 256 L N 3.212 124.471 121.223 0.060 0.000 2.613 256 L HA 0.084 4.424 4.340 0.000 0.000 0.304 256 L C -1.823 175.110 176.870 0.107 0.000 1.266 256 L CA -0.138 54.763 54.840 0.101 0.000 0.868 256 L CB -0.161 41.986 42.059 0.145 0.000 1.111 256 L HN 0.305 nan 8.230 nan 0.000 0.515 257 P HA 0.268 nan 4.420 nan 0.000 0.301 257 P C -1.456 175.980 177.300 0.226 0.000 1.309 257 P CA -0.699 62.483 63.100 0.136 0.000 0.782 257 P CB 0.732 32.490 31.700 0.096 0.000 1.282 258 D N -0.169 120.344 120.400 0.189 0.000 2.264 258 D HA 0.379 5.020 4.640 0.000 0.000 0.250 258 D C -0.209 176.228 176.300 0.228 0.000 1.113 258 D CA -0.090 54.064 54.000 0.258 0.000 0.871 258 D CB 0.517 41.423 40.800 0.177 0.000 1.167 258 D HN 0.224 nan 8.370 nan 0.000 0.447 259 I N 2.734 123.490 120.570 0.310 0.000 2.331 259 I HA 0.290 4.460 4.170 0.000 0.000 0.292 259 I C -1.108 175.075 176.117 0.110 0.000 0.998 259 I CA -0.614 60.737 61.300 0.086 0.000 1.267 259 I CB 0.672 38.639 38.000 -0.055 0.000 1.386 259 I HN 0.019 nan 8.210 nan 0.000 0.476 260 V N 8.092 127.984 119.914 -0.037 0.000 2.483 260 V HA 0.387 4.507 4.120 0.000 0.000 0.295 260 V C -0.559 175.437 176.094 -0.163 0.000 1.035 260 V CA -0.435 61.879 62.300 0.023 0.000 0.896 260 V CB 1.494 33.338 31.823 0.035 0.000 0.986 260 V HN 0.463 nan 8.190 nan 0.000 0.447 261 F N 1.636 121.664 119.950 0.131 0.000 2.427 261 F HA 0.486 5.014 4.527 0.000 0.000 0.346 261 F C 0.725 176.591 175.800 0.110 0.000 1.120 261 F CA -0.339 57.695 58.000 0.056 0.000 1.033 261 F CB 1.977 40.995 39.000 0.029 0.000 1.126 261 F HN 0.337 nan 8.300 nan 0.000 0.462 262 T N 5.734 120.392 114.554 0.174 0.000 2.801 262 T HA 0.544 4.894 4.350 0.000 0.000 0.306 262 T C -0.161 174.625 174.700 0.143 0.000 1.020 262 T CA -0.289 61.902 62.100 0.152 0.000 0.948 262 T CB 0.010 68.904 68.868 0.044 0.000 0.962 262 T HN 0.285 nan 8.240 nan 0.000 0.465 263 I N 3.825 124.548 120.570 0.254 0.000 2.382 263 I HA 0.313 4.483 4.170 0.000 0.000 0.286 263 I C 0.610 176.828 176.117 0.167 0.000 1.002 263 I CA -0.728 60.647 61.300 0.125 0.000 1.135 263 I CB 1.271 39.212 38.000 -0.098 0.000 1.288 263 I HN 0.554 nan 8.210 nan 0.000 0.448 264 N N 5.101 123.847 118.700 0.077 0.000 2.735 264 N HA -0.207 4.533 4.740 0.000 0.000 0.248 264 N C 0.770 176.324 175.510 0.074 0.000 1.083 264 N CA 1.347 54.440 53.050 0.071 0.000 0.703 264 N CB -0.788 37.749 38.487 0.083 0.000 1.005 264 N HN 1.132 nan 8.380 nan 0.000 0.550 265 G N -3.264 105.573 108.800 0.062 0.000 2.199 265 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 265 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 265 G C 0.088 175.002 174.900 0.024 0.000 0.982 265 G CA 0.407 45.530 45.100 0.038 0.000 0.632 265 G HN 0.792 nan 8.290 nan 0.000 0.529 266 V N 0.614 120.555 119.914 0.044 0.000 2.713 266 V HA 0.585 4.705 4.120 0.000 0.000 0.307 266 V C 0.388 176.401 176.094 -0.134 0.000 1.052 266 V CA -0.643 61.601 62.300 -0.094 0.000 0.967 266 V CB 1.816 33.512 31.823 -0.212 0.000 1.019 266 V HN 0.349 nan 8.190 nan 0.000 0.459 267 Q N 1.974 121.627 119.800 -0.246 0.000 2.314 267 Q HA 0.459 4.799 4.340 0.000 0.000 0.259 267 Q C -1.825 174.030 176.000 -0.240 0.000 0.951 267 Q CA -0.298 55.432 55.803 -0.121 0.000 0.909 267 Q CB 1.425 30.138 28.738 -0.041 0.000 1.236 267 Q HN 0.695 nan 8.270 nan 0.000 0.444 268 Y N 3.662 124.026 120.300 0.106 0.000 2.575 268 Y HA 0.297 4.847 4.550 0.000 0.000 0.326 268 Y C -2.111 173.990 175.900 0.335 0.000 0.979 268 Y CA -2.702 55.473 58.100 0.124 0.000 1.286 268 Y CB 0.613 38.938 38.460 -0.225 0.000 1.093 268 Y HN 0.475 nan 8.280 nan 0.000 0.501 269 P HA 0.248 nan 4.420 nan 0.000 0.276 269 P C -0.733 176.870 177.300 0.505 0.000 1.252 269 P CA -0.267 63.082 63.100 0.414 0.000 0.802 269 P CB 2.068 33.922 31.700 0.256 0.000 1.035 270 L N 0.800 122.314 121.223 0.484 0.000 2.376 270 L HA 0.274 4.614 4.340 0.000 0.000 0.275 270 L C 0.671 177.775 176.870 0.389 0.000 0.987 270 L CA -0.729 54.407 54.840 0.492 0.000 0.828 270 L CB 1.970 44.453 42.059 0.706 0.000 1.249 270 L HN 0.405 nan 8.230 nan 0.000 0.409 271 S N 3.763 119.572 115.700 0.181 0.000 2.576 271 S HA 0.252 4.722 4.470 0.000 0.000 0.276 271 S C -1.644 172.819 174.600 -0.229 0.000 1.339 271 S CA -1.007 57.212 58.200 0.031 0.000 1.039 271 S CB 1.161 64.353 63.200 -0.013 0.000 0.902 271 S HN 0.394 nan 8.310 nan 0.000 0.516 272 P HA -0.030 nan 4.420 nan 0.000 0.224 272 P C 0.712 177.693 177.300 -0.531 0.000 1.142 272 P CA 0.911 63.524 63.100 -0.811 0.000 0.778 272 P CB 0.088 31.597 31.700 -0.317 0.000 0.764 273 S N -1.661 113.876 115.700 -0.272 0.000 2.528 273 S HA 0.162 4.633 4.470 0.000 0.000 0.219 273 S C 1.759 176.287 174.600 -0.119 0.000 0.985 273 S CA 0.713 58.822 58.200 -0.153 0.000 0.914 273 S CB -0.208 62.938 63.200 -0.089 0.000 0.776 273 S HN 0.167 nan 8.310 nan 0.000 0.526 274 A N 1.155 123.898 122.820 -0.128 0.000 1.963 274 A HA 0.208 4.528 4.320 0.000 0.000 0.207 274 A C 1.650 179.257 177.584 0.038 0.000 1.243 274 A CA 0.154 52.175 52.037 -0.026 0.000 0.728 274 A CB -0.614 18.402 19.000 0.026 0.000 0.895 274 A HN 0.656 nan 8.150 nan 0.000 0.467 275 Y N -1.373 118.969 120.300 0.069 0.000 2.471 275 Y HA 0.662 5.212 4.550 0.000 0.000 0.286 275 Y C -0.076 175.854 175.900 0.050 0.000 1.188 275 Y CA -0.512 57.592 58.100 0.007 0.000 1.286 275 Y CB -0.270 38.271 38.460 0.135 0.000 1.072 275 Y HN 0.033 nan 8.280 nan 0.000 0.517 276 I N 2.230 122.847 120.570 0.079 0.000 2.439 276 I HA 0.238 4.409 4.170 0.000 0.000 0.285 276 I C -1.235 174.904 176.117 0.036 0.000 1.021 276 I CA -0.947 60.411 61.300 0.097 0.000 1.091 276 I CB 1.734 39.746 38.000 0.021 0.000 1.242 276 I HN 0.017 nan 8.210 nan 0.000 0.439 277 L N 6.652 127.908 121.223 0.054 0.000 2.379 277 L HA 0.527 4.867 4.340 0.000 0.000 0.269 277 L C 0.047 176.931 176.870 0.023 0.000 1.084 277 L CA 0.197 55.054 54.840 0.028 0.000 0.802 277 L CB 1.185 43.263 42.059 0.032 0.000 1.175 277 L HN 0.670 nan 8.230 nan 0.000 0.448 278 Q N -0.100 119.704 119.800 0.006 0.000 2.738 278 Q HA 0.688 5.028 4.340 0.000 0.000 0.301 278 Q C -1.946 174.050 176.000 -0.008 0.000 0.901 278 Q CA -0.978 54.828 55.803 0.004 0.000 0.756 278 Q CB 1.951 30.691 28.738 0.003 0.000 1.463 278 Q HN 0.503 nan 8.270 nan 0.000 0.432 279 D N -0.479 119.916 120.400 -0.007 0.000 2.732 279 D HA 0.251 4.891 4.640 0.000 0.000 0.292 279 D C -1.001 175.294 176.300 -0.009 0.000 1.135 279 D CA -0.554 53.437 54.000 -0.014 0.000 1.071 279 D CB 0.904 41.694 40.800 -0.016 0.000 1.457 279 D HN 0.534 nan 8.370 nan 0.000 0.547 280 D N -0.454 119.940 120.400 -0.011 0.000 2.504 280 D HA 0.145 4.785 4.640 0.000 0.000 0.243 280 D C -0.547 175.751 176.300 -0.004 0.000 1.203 280 D CA 0.534 54.529 54.000 -0.007 0.000 0.847 280 D CB 0.100 40.895 40.800 -0.009 0.000 0.973 280 D HN 0.262 nan 8.370 nan 0.000 0.490 281 D N -1.970 118.429 120.400 -0.002 0.000 2.957 281 D HA 0.162 4.802 4.640 0.000 0.000 0.175 281 D C -0.247 176.057 176.300 0.006 0.000 1.502 281 D CA 0.045 54.046 54.000 0.002 0.000 1.524 281 D CB 0.399 41.199 40.800 0.001 0.000 1.300 281 D HN -0.200 nan 8.370 nan 0.000 0.241 282 S N -0.471 115.234 115.700 0.008 0.000 2.536 282 S HA 0.605 5.075 4.470 0.000 0.000 0.298 282 S C -0.948 173.664 174.600 0.020 0.000 1.083 282 S CA -0.635 57.575 58.200 0.015 0.000 0.995 282 S CB 1.888 65.099 63.200 0.018 0.000 1.058 282 S HN 0.315 nan 8.310 nan 0.000 0.488 283 c N 2.872 121.489 118.600 0.028 0.000 2.281 283 c HA 0.683 5.253 4.570 0.000 0.000 0.325 283 c C 0.729 174.852 174.090 0.055 0.000 1.282 283 c CA -0.675 55.676 56.329 0.037 0.000 1.640 283 c CB 0.027 42.559 42.510 0.038 0.000 2.288 283 c HN 0.838 nan 8.230 nan 0.000 0.507 284 T N 1.580 116.171 114.554 0.061 0.000 2.943 284 T HA 0.350 4.701 4.350 0.000 0.000 0.284 284 T C 0.166 174.937 174.700 0.119 0.000 1.015 284 T CA -0.276 61.872 62.100 0.080 0.000 1.042 284 T CB 1.506 70.414 68.868 0.067 0.000 1.055 284 T HN 0.675 nan 8.240 nan 0.000 0.500 285 S N 0.411 116.201 115.700 0.150 0.000 2.549 285 S HA 0.336 4.806 4.470 0.000 0.000 0.279 285 S C 1.526 176.250 174.600 0.206 0.000 1.321 285 S CA -0.406 57.935 58.200 0.234 0.000 1.054 285 S CB 0.254 63.601 63.200 0.245 0.000 0.899 285 S HN 0.881 nan 8.310 nan 0.000 0.497 286 G N 3.780 112.710 108.800 0.218 0.000 2.744 286 G HA2 0.150 4.110 3.960 0.000 0.000 0.211 286 G HA3 0.150 4.110 3.960 0.000 0.000 0.211 286 G C 0.023 174.841 174.900 -0.137 0.000 1.143 286 G CA -0.014 45.094 45.100 0.014 0.000 0.788 286 G HN 0.588 nan 8.290 nan 0.000 0.534 287 F N -0.381 119.650 119.950 0.135 0.000 2.403 287 F HA 0.597 5.124 4.527 0.000 0.000 0.326 287 F C 0.456 176.289 175.800 0.056 0.000 1.081 287 F CA -1.095 56.965 58.000 0.099 0.000 1.041 287 F CB 1.732 40.782 39.000 0.084 0.000 1.234 287 F HN -0.041 nan 8.300 nan 0.000 0.503 288 E N 0.591 120.914 120.200 0.206 0.000 2.313 288 E HA 0.383 4.734 4.350 0.000 0.000 0.280 288 E C -0.847 175.762 176.600 0.015 0.000 0.898 288 E CA -0.577 55.878 56.400 0.092 0.000 0.803 288 E CB 1.373 31.110 29.700 0.061 0.000 1.286 288 E HN 0.830 nan 8.360 nan 0.000 0.401 289 G N 4.259 113.051 108.800 -0.014 0.000 2.361 289 G HA2 0.417 4.377 3.960 0.000 0.000 0.260 289 G HA3 0.417 4.377 3.960 0.000 0.000 0.260 289 G C -0.281 174.566 174.900 -0.087 0.000 1.261 289 G CA -0.158 44.889 45.100 -0.089 0.000 0.897 289 G HN 0.491 nan 8.290 nan 0.000 0.499 290 M N 3.434 122.951 119.600 -0.138 0.000 2.272 290 M HA 0.150 4.630 4.480 0.000 0.000 0.240 290 M C -1.504 174.715 176.300 -0.135 0.000 0.991 290 M CA -0.709 54.528 55.300 -0.106 0.000 1.008 290 M CB 1.449 34.001 32.600 -0.079 0.000 2.221 290 M HN 0.397 nan 8.290 nan 0.000 0.469 291 D N 3.936 124.274 120.400 -0.103 0.000 2.425 291 D HA 0.229 4.869 4.640 0.000 0.000 0.247 291 D C -0.462 175.793 176.300 -0.074 0.000 1.147 291 D CA 0.240 54.182 54.000 -0.096 0.000 0.879 291 D CB 1.672 42.434 40.800 -0.063 0.000 1.179 291 D HN 0.358 nan 8.370 nan 0.000 0.456 292 V N 4.568 124.438 119.914 -0.073 0.000 2.454 292 V HA 0.178 4.298 4.120 0.000 0.000 0.267 292 V C -2.337 173.746 176.094 -0.019 0.000 0.993 292 V CA -1.542 60.729 62.300 -0.047 0.000 0.836 292 V CB 1.456 33.238 31.823 -0.068 0.000 1.055 292 V HN 0.313 nan 8.190 nan 0.000 0.452 293 P HA 0.290 nan 4.420 nan 0.000 0.264 293 P C -0.057 177.258 177.300 0.026 0.000 1.193 293 P CA 0.789 63.894 63.100 0.009 0.000 0.763 293 P CB 0.606 32.309 31.700 0.005 0.000 0.810 294 T N 0.588 115.161 114.554 0.032 0.000 2.841 294 T HA 0.167 4.517 4.350 0.000 0.000 0.296 294 T C 1.048 175.768 174.700 0.033 0.000 1.166 294 T CA -0.427 61.700 62.100 0.045 0.000 1.007 294 T CB 1.341 70.248 68.868 0.064 0.000 1.253 294 T HN 0.159 nan 8.240 nan 0.000 0.511 295 S N 0.121 115.839 115.700 0.030 0.000 2.469 295 S HA -0.081 4.389 4.470 0.000 0.000 0.238 295 S C 1.626 176.238 174.600 0.020 0.000 0.998 295 S CA 1.705 59.916 58.200 0.018 0.000 0.957 295 S CB -0.368 62.838 63.200 0.010 0.000 0.764 295 S HN 0.555 nan 8.310 nan 0.000 0.514 296 S N -0.366 115.351 115.700 0.029 0.000 2.483 296 S HA 0.560 5.030 4.470 0.000 0.000 0.221 296 S C 0.830 175.453 174.600 0.038 0.000 1.030 296 S CA 0.271 58.489 58.200 0.031 0.000 0.925 296 S CB 0.662 63.883 63.200 0.035 0.000 0.795 296 S HN 0.860 nan 8.310 nan 0.000 0.511 297 G N 1.040 109.866 108.800 0.043 0.000 2.362 297 G HA2 0.195 4.155 3.960 0.000 0.000 0.288 297 G HA3 0.195 4.155 3.960 0.000 0.000 0.288 297 G C -1.841 173.091 174.900 0.052 0.000 1.305 297 G CA -1.036 44.092 45.100 0.047 0.000 0.910 297 G HN 0.000 nan 8.290 nan 0.000 0.518 298 E N -0.051 120.181 120.200 0.054 0.000 2.238 298 E HA 0.403 4.753 4.350 0.000 0.000 0.264 298 E C 0.324 176.966 176.600 0.069 0.000 1.136 298 E CA -0.275 56.144 56.400 0.031 0.000 0.929 298 E CB 0.544 30.252 29.700 0.014 0.000 1.010 298 E HN 0.541 nan 8.360 nan 0.000 0.440 299 L N 5.044 126.288 121.223 0.034 0.000 2.417 299 L HA 0.335 4.675 4.340 0.000 0.000 0.268 299 L C -0.915 175.974 176.870 0.032 0.000 1.158 299 L CA 0.253 55.137 54.840 0.073 0.000 0.819 299 L CB 0.372 42.441 42.059 0.017 0.000 1.112 299 L HN 0.564 nan 8.230 nan 0.000 0.458 300 W N 4.842 126.124 121.300 -0.029 0.000 2.578 300 W HA 0.638 5.298 4.660 0.000 0.000 0.346 300 W C -0.616 175.862 176.519 -0.069 0.000 1.075 300 W CA -0.186 57.144 57.345 -0.026 0.000 1.233 300 W CB 1.103 30.559 29.460 -0.006 0.000 1.358 300 W HN 0.189 nan 8.180 nan 0.000 0.574 301 I N 3.856 124.513 120.570 0.146 0.000 2.448 301 I HA 0.175 4.345 4.170 0.000 0.000 0.281 301 I C -0.614 175.502 176.117 -0.002 0.000 1.027 301 I CA -0.715 60.604 61.300 0.031 0.000 1.111 301 I CB 0.816 38.804 38.000 -0.021 0.000 1.236 301 I HN 0.081 nan 8.210 nan 0.000 0.452 302 L N 6.568 127.730 121.223 -0.101 0.000 2.448 302 L HA 0.274 4.614 4.340 0.000 0.000 0.278 302 L C 1.185 178.026 176.870 -0.048 0.000 1.201 302 L CA -0.119 54.581 54.840 -0.234 0.000 1.036 302 L CB -0.288 41.434 42.059 -0.562 0.000 1.325 302 L HN 0.688 nan 8.230 nan 0.000 0.441 303 G N 1.016 109.815 108.800 -0.002 0.000 2.504 303 G HA2 0.025 3.985 3.960 0.000 0.000 0.257 303 G HA3 0.025 3.985 3.960 0.000 0.000 0.257 303 G C 0.476 175.411 174.900 0.058 0.000 1.451 303 G CA -0.273 44.847 45.100 0.034 0.000 1.059 303 G HN 0.483 nan 8.290 nan 0.000 0.550 304 D N -0.985 119.440 120.400 0.041 0.000 2.182 304 D HA -0.123 4.517 4.640 0.000 0.000 0.201 304 D C 2.713 179.031 176.300 0.029 0.000 0.986 304 D CA 0.701 54.710 54.000 0.015 0.000 0.847 304 D CB -0.389 40.465 40.800 0.090 0.000 0.942 304 D HN 0.058 nan 8.370 nan 0.000 0.467 305 V N 0.702 120.644 119.914 0.047 0.000 2.324 305 V HA -0.273 3.847 4.120 0.000 0.000 0.250 305 V C 2.122 178.266 176.094 0.083 0.000 1.060 305 V CA 1.577 63.901 62.300 0.041 0.000 1.042 305 V CB -0.568 31.247 31.823 -0.013 0.000 0.650 305 V HN 0.126 nan 8.190 nan 0.000 0.450 306 F N 0.385 120.303 119.950 -0.055 0.000 2.118 306 F HA 0.006 4.534 4.527 0.000 0.000 0.293 306 F C 2.136 177.953 175.800 0.028 0.000 1.102 306 F CA 1.425 59.410 58.000 -0.024 0.000 1.247 306 F CB -0.175 38.728 39.000 -0.162 0.000 1.017 306 F HN 0.015 nan 8.300 nan 0.000 0.475 307 I N 0.400 120.998 120.570 0.047 0.000 2.657 307 I HA -0.259 3.911 4.170 0.000 0.000 0.261 307 I C 2.170 178.163 176.117 -0.207 0.000 1.212 307 I CA 1.024 62.265 61.300 -0.097 0.000 1.453 307 I CB -0.604 37.364 38.000 -0.054 0.000 1.092 307 I HN 0.180 nan 8.210 nan 0.000 0.452 308 R N 0.464 120.849 120.500 -0.192 0.000 2.148 308 R HA -0.098 4.242 4.340 0.000 0.000 0.223 308 R C 2.015 178.182 176.300 -0.221 0.000 1.088 308 R CA 0.804 56.773 56.100 -0.218 0.000 0.985 308 R CB -0.046 30.175 30.300 -0.131 0.000 0.880 308 R HN 0.385 nan 8.270 nan 0.000 0.451 309 Q N -0.736 118.895 119.800 -0.283 0.000 2.398 309 Q HA 0.057 4.397 4.340 0.000 0.000 0.204 309 Q C -0.365 175.138 176.000 -0.827 0.000 0.932 309 Q CA 0.836 56.347 55.803 -0.487 0.000 0.916 309 Q CB 0.489 28.925 28.738 -0.503 0.000 1.024 309 Q HN 0.303 nan 8.270 nan 0.000 0.504 310 Y N -0.581 119.524 120.300 -0.325 0.000 2.354 310 Y HA 0.228 4.778 4.550 0.000 0.000 0.330 310 Y C -0.704 175.119 175.900 -0.128 0.000 1.011 310 Y CA -1.794 56.157 58.100 -0.248 0.000 1.099 310 Y CB 0.901 39.075 38.460 -0.477 0.000 1.179 310 Y HN -0.063 nan 8.280 nan 0.000 0.442 311 Y N 3.018 123.314 120.300 -0.007 0.000 2.620 311 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 311 Y C -0.225 175.583 175.900 -0.153 0.000 1.186 311 Y CA 0.447 58.542 58.100 -0.009 0.000 1.467 311 Y CB 0.601 39.111 38.460 0.085 0.000 1.262 311 Y HN 0.599 nan 8.280 nan 0.000 0.550 312 T N 6.732 120.972 114.554 -0.523 0.000 2.841 312 T HA 0.484 4.834 4.350 0.000 0.000 0.285 312 T C -1.044 173.180 174.700 -0.793 0.000 0.991 312 T CA -0.685 61.054 62.100 -0.601 0.000 0.966 312 T CB 1.072 69.639 68.868 -0.501 0.000 0.962 312 T HN 0.450 nan 8.240 nan 0.000 0.438 313 V N 3.759 123.186 119.914 -0.812 0.000 2.472 313 V HA 0.544 4.664 4.120 0.000 0.000 0.290 313 V C -0.889 174.618 176.094 -0.977 0.000 1.037 313 V CA -0.815 61.078 62.300 -0.678 0.000 0.908 313 V CB 0.942 32.532 31.823 -0.388 0.000 0.985 313 V HN 0.794 nan 8.190 nan 0.000 0.454 314 F N 2.418 121.794 119.950 -0.957 0.000 2.325 314 F HA 0.376 4.903 4.527 0.000 0.000 0.369 314 F C 0.323 175.629 175.800 -0.824 0.000 1.095 314 F CA -0.736 56.452 58.000 -1.352 0.000 1.082 314 F CB 1.124 38.683 39.000 -2.403 0.000 1.289 314 F HN 0.413 nan 8.300 nan 0.000 0.462 315 D N 3.605 123.929 120.400 -0.126 0.000 2.479 315 D HA 0.138 4.778 4.640 0.000 0.000 0.218 315 D C 1.130 177.554 176.300 0.206 0.000 1.131 315 D CA -0.118 53.911 54.000 0.049 0.000 0.916 315 D CB 0.653 41.500 40.800 0.079 0.000 1.022 315 D HN 0.347 nan 8.370 nan 0.000 0.515 316 R N 2.150 122.753 120.500 0.172 0.000 2.339 316 R HA 0.016 4.356 4.340 0.000 0.000 0.199 316 R C 1.230 177.558 176.300 0.047 0.000 1.018 316 R CA 0.311 56.499 56.100 0.146 0.000 1.036 316 R CB -0.052 30.319 30.300 0.117 0.000 0.899 316 R HN 0.432 nan 8.270 nan 0.000 0.473 317 A N 0.445 123.262 122.820 -0.005 0.000 1.924 317 A HA 0.019 4.339 4.320 0.000 0.000 0.211 317 A C 1.428 179.019 177.584 0.012 0.000 1.198 317 A CA 0.634 52.658 52.037 -0.022 0.000 0.657 317 A CB -0.029 18.929 19.000 -0.070 0.000 0.852 317 A HN 0.347 nan 8.150 nan 0.000 0.454 318 N N 0.178 118.877 118.700 -0.003 0.000 2.236 318 N HA 0.028 4.768 4.740 0.000 0.000 0.196 318 N C -0.749 174.798 175.510 0.061 0.000 1.114 318 N CA -0.081 52.959 53.050 -0.018 0.000 0.859 318 N CB 0.194 38.599 38.487 -0.138 0.000 0.982 318 N HN 0.264 nan 8.380 nan 0.000 0.493 319 N N 1.642 120.432 118.700 0.150 0.000 2.688 319 N HA -0.169 4.572 4.740 0.000 0.000 0.258 319 N C -0.885 174.786 175.510 0.269 0.000 1.016 319 N CA 1.314 54.518 53.050 0.256 0.000 0.747 319 N CB -0.756 37.834 38.487 0.172 0.000 0.895 319 N HN 0.484 nan 8.380 nan 0.000 0.543 320 K N -0.771 119.821 120.400 0.320 0.000 2.409 320 K HA 0.722 5.042 4.320 0.000 0.000 0.252 320 K C -0.546 176.244 176.600 0.316 0.000 1.036 320 K CA -0.781 55.695 56.287 0.314 0.000 0.871 320 K CB 2.169 34.847 32.500 0.297 0.000 1.374 320 K HN -0.102 nan 8.250 nan 0.000 0.459 321 V N 1.238 121.258 119.914 0.178 0.000 2.443 321 V HA 0.434 4.554 4.120 0.000 0.000 0.293 321 V C -0.185 175.735 176.094 -0.289 0.000 1.021 321 V CA -0.841 61.345 62.300 -0.189 0.000 0.848 321 V CB 1.522 33.197 31.823 -0.245 0.000 0.998 321 V HN 0.890 nan 8.190 nan 0.000 0.424 322 G N 4.764 113.169 108.800 -0.657 0.000 2.367 322 G HA2 0.762 4.722 3.960 0.000 0.000 0.314 322 G HA3 0.762 4.722 3.960 0.000 0.000 0.314 322 G C -1.057 173.385 174.900 -0.763 0.000 1.130 322 G CA -0.394 43.996 45.100 -1.183 0.000 0.864 322 G HN 0.561 nan 8.290 nan 0.000 0.486 323 L N 0.547 121.427 121.223 -0.570 0.000 2.376 323 L HA 0.876 5.216 4.340 0.000 0.000 0.258 323 L C -0.074 176.709 176.870 -0.146 0.000 1.013 323 L CA -1.026 53.632 54.840 -0.304 0.000 0.822 323 L CB 2.568 44.456 42.059 -0.285 0.000 1.388 323 L HN 0.758 nan 8.230 nan 0.000 0.413 324 A N 1.620 124.461 122.820 0.034 0.000 2.573 324 A HA 0.668 4.988 4.320 0.000 0.000 0.299 324 A C -2.957 174.762 177.584 0.225 0.000 1.060 324 A CA -1.021 51.071 52.037 0.092 0.000 0.736 324 A CB 1.377 20.249 19.000 -0.214 0.000 1.280 324 A HN 0.314 nan 8.150 nan 0.000 0.401 325 P HA 0.212 nan 4.420 nan 0.000 0.263 325 P C 0.787 178.088 177.300 0.002 0.000 1.175 325 P CA 0.535 63.594 63.100 -0.069 0.000 0.761 325 P CB 0.239 31.910 31.700 -0.048 0.000 0.794 326 V N 1.073 120.954 119.914 -0.056 0.000 3.484 326 V HA 0.356 4.476 4.120 0.000 0.000 0.304 326 V C 0.741 176.867 176.094 0.054 0.000 1.116 326 V CA -0.228 62.133 62.300 0.102 0.000 1.187 326 V CB -0.950 30.972 31.823 0.165 0.000 1.062 326 V HN 0.750 nan 8.190 nan 0.000 0.489 327 A N 0.000 122.856 122.820 0.059 0.000 2.254 327 A HA 0.000 4.320 4.320 0.000 0.000 0.244 327 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 327 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 327 A HN 0.000 nan 8.150 nan 0.000 0.486