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 3kxp_1_H DATA FIRST_RESID 11 DATA SEQUENCE HFISRRVDIG RITLNVREKG SGPLXLFFHG ITSNSAVFEP LXIRLSDRFT DATA SEQUENCE TIAVDQRGHG LSDKPETGYE ANDYADDIAG LIRTLARGHA ILVGHSLGAR DATA SEQUENCE NSVTAAAKYP DLVRSVVAID FTPYIETEAL DALEARVNAG SQLFEDIKAV DATA SEQUENCE EAYLAGRYPN IPADAIRIRA ESGYQPVDGG LRPLASSAAX AQTARGLRSD DATA SEQUENCE LVPAYRDVTK PVLIVRGESS KLVSAAALAK TSRLRPDLPV VVVPGADHYV DATA SEQUENCE NEVSPEITLK AITNFIDA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.283 175.328 -0.076 0.000 0.993 11 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 11 H CB 0.000 29.740 29.762 -0.036 0.000 1.292 12 F N 2.115 122.108 119.950 0.072 0.000 2.380 12 F HA 0.488 5.015 4.527 -0.000 0.000 0.325 12 F C 1.174 177.017 175.800 0.072 0.000 1.136 12 F CA -0.850 57.184 58.000 0.056 0.000 1.171 12 F CB 0.986 39.991 39.000 0.008 0.000 1.230 12 F HN 0.561 nan 8.300 nan 0.000 0.554 13 I N -0.764 119.958 120.570 0.253 0.000 2.447 13 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 13 I C -0.899 175.300 176.117 0.138 0.000 1.023 13 I CA -0.444 60.950 61.300 0.155 0.000 1.083 13 I CB 1.785 39.846 38.000 0.103 0.000 1.245 13 I HN 0.247 nan 8.210 nan 0.000 0.434 14 S N 6.092 121.855 115.700 0.105 0.000 2.565 14 S HA 0.813 5.283 4.470 -0.000 0.000 0.290 14 S C -0.510 174.128 174.600 0.064 0.000 1.150 14 S CA -0.819 57.429 58.200 0.080 0.000 1.058 14 S CB 1.425 64.661 63.200 0.059 0.000 1.032 14 S HN 0.869 nan 8.310 nan 0.000 0.510 15 R N 1.012 121.547 120.500 0.059 0.000 2.644 15 R HA 0.349 4.689 4.340 -0.000 0.000 0.257 15 R C -1.762 174.569 176.300 0.051 0.000 1.082 15 R CA -0.957 55.173 56.100 0.051 0.000 0.927 15 R CB 0.924 31.253 30.300 0.048 0.000 1.258 15 R HN 0.478 nan 8.270 nan 0.000 0.459 16 R N 1.943 122.471 120.500 0.046 0.000 2.267 16 R HA 0.291 4.631 4.340 -0.000 0.000 0.319 16 R C -0.390 175.936 176.300 0.044 0.000 1.067 16 R CA -0.618 55.511 56.100 0.048 0.000 0.936 16 R CB 1.394 31.720 30.300 0.042 0.000 1.006 16 R HN 0.295 nan 8.270 nan 0.000 0.452 17 V N 3.194 123.137 119.914 0.048 0.000 2.394 17 V HA 0.040 4.160 4.120 -0.000 0.000 0.282 17 V C 0.084 176.200 176.094 0.037 0.000 1.031 17 V CA -0.601 61.724 62.300 0.042 0.000 0.881 17 V CB 1.486 33.337 31.823 0.047 0.000 0.982 17 V HN 0.616 nan 8.190 nan 0.000 0.451 18 D N 4.910 125.327 120.400 0.029 0.000 2.380 18 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 18 D C 0.702 177.013 176.300 0.018 0.000 1.154 18 D CA -0.393 53.621 54.000 0.023 0.000 0.859 18 D CB 1.114 41.925 40.800 0.018 0.000 1.045 18 D HN 0.608 nan 8.370 nan 0.000 0.495 19 I N 1.130 121.709 120.570 0.016 0.000 3.884 19 I HA 0.448 4.618 4.170 -0.000 0.000 0.330 19 I C 1.085 177.203 176.117 0.002 0.000 1.451 19 I CA -0.208 61.098 61.300 0.009 0.000 1.165 19 I CB 0.050 38.055 38.000 0.008 0.000 1.097 19 I HN 0.489 nan 8.210 nan 0.000 0.404 20 G N 3.786 112.588 108.800 0.003 0.000 5.259 20 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.288 20 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.288 20 G C 1.243 176.139 174.900 -0.007 0.000 1.534 20 G CA 0.352 45.451 45.100 -0.001 0.000 1.031 20 G HN 0.599 nan 8.290 nan 0.000 0.724 21 R N 1.276 121.768 120.500 -0.014 0.000 2.249 21 R HA 0.409 4.749 4.340 -0.000 0.000 0.230 21 R C 1.358 177.639 176.300 -0.031 0.000 1.121 21 R CA 1.626 57.711 56.100 -0.026 0.000 0.997 21 R CB 0.191 30.470 30.300 -0.034 0.000 0.867 21 R HN 0.952 nan 8.270 nan 0.000 0.465 22 I N -1.458 119.101 120.570 -0.018 0.000 2.857 22 I HA 0.107 4.277 4.170 -0.000 0.000 0.304 22 I C -1.711 174.411 176.117 0.009 0.000 1.643 22 I CA -0.652 60.641 61.300 -0.012 0.000 0.942 22 I CB 2.532 40.514 38.000 -0.030 0.000 1.368 22 I HN -0.069 nan 8.210 nan 0.000 0.583 23 T N 5.453 120.019 114.554 0.021 0.000 2.786 23 T HA 0.614 4.964 4.350 -0.000 0.000 0.283 23 T C -0.758 173.975 174.700 0.055 0.000 0.992 23 T CA -0.360 61.761 62.100 0.035 0.000 0.954 23 T CB 0.855 69.742 68.868 0.032 0.000 0.934 23 T HN 0.264 nan 8.240 nan 0.000 0.440 24 L N 3.358 124.622 121.223 0.068 0.000 2.329 24 L HA 0.553 4.893 4.340 -0.000 0.000 0.279 24 L C 0.270 177.194 176.870 0.091 0.000 1.014 24 L CA -1.173 53.725 54.840 0.098 0.000 0.814 24 L CB 1.567 43.699 42.059 0.122 0.000 1.257 24 L HN 0.487 nan 8.230 nan 0.000 0.424 25 N N 1.539 120.298 118.700 0.098 0.000 2.529 25 N HA 0.508 5.248 4.740 -0.000 0.000 0.278 25 N C -1.160 174.403 175.510 0.089 0.000 1.146 25 N CA -0.155 52.944 53.050 0.082 0.000 0.980 25 N CB 1.263 39.793 38.487 0.073 0.000 1.124 25 N HN 0.320 nan 8.380 nan 0.000 0.458 26 V N 2.722 122.680 119.914 0.075 0.000 3.078 26 V HA 0.522 4.642 4.120 -0.000 0.000 0.311 26 V C -0.543 175.595 176.094 0.073 0.000 1.138 26 V CA -0.863 61.481 62.300 0.073 0.000 1.007 26 V CB 2.207 34.072 31.823 0.071 0.000 1.045 26 V HN 0.649 nan 8.190 nan 0.000 0.432 27 R N 1.902 122.449 120.500 0.077 0.000 2.360 27 R HA 0.565 4.905 4.340 -0.000 0.000 0.318 27 R C -0.743 175.667 176.300 0.184 0.000 0.950 27 R CA -0.483 55.685 56.100 0.114 0.000 0.837 27 R CB 2.235 32.553 30.300 0.029 0.000 1.165 27 R HN 0.776 nan 8.270 nan 0.000 0.458 28 E N 2.850 123.173 120.200 0.205 0.000 2.221 28 E HA 0.452 4.802 4.350 -0.000 0.000 0.268 28 E C -1.257 175.426 176.600 0.137 0.000 0.933 28 E CA -0.794 55.706 56.400 0.167 0.000 0.809 28 E CB 1.742 31.505 29.700 0.105 0.000 1.190 28 E HN 0.395 nan 8.360 nan 0.000 0.406 29 K N 1.982 122.411 120.400 0.048 0.000 2.622 29 K HA 0.482 4.802 4.320 -0.000 0.000 0.273 29 K C -0.884 175.689 176.600 -0.045 0.000 0.957 29 K CA 0.170 56.393 56.287 -0.106 0.000 0.861 29 K CB 1.404 33.593 32.500 -0.519 0.000 1.405 29 K HN 0.795 nan 8.250 nan 0.000 0.406 30 G N 0.879 109.653 108.800 -0.044 0.000 2.728 30 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.294 30 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.294 30 G C -1.161 173.753 174.900 0.023 0.000 1.342 30 G CA -0.308 44.791 45.100 -0.002 0.000 0.866 30 G HN 1.359 nan 8.290 nan 0.000 0.534 31 S N -1.003 114.708 115.700 0.019 0.000 2.541 31 S HA 1.093 5.563 4.470 -0.000 0.000 0.271 31 S C 0.368 174.956 174.600 -0.020 0.000 1.133 31 S CA 0.573 58.776 58.200 0.006 0.000 0.876 31 S CB 1.772 64.967 63.200 -0.008 0.000 1.105 31 S HN 3.145 nan 8.310 nan 0.000 0.470 32 G N 0.995 109.781 108.800 -0.024 0.000 2.331 32 G HA2 0.230 4.190 3.960 -0.000 0.000 0.479 32 G HA3 0.230 4.190 3.960 -0.000 0.000 0.479 32 G C -3.493 171.402 174.900 -0.008 0.000 1.262 32 G CA -0.823 44.230 45.100 -0.078 0.000 1.029 32 G HN 0.773 nan 8.290 nan 0.000 0.487 33 P HA 0.395 nan 4.420 nan 0.000 0.265 33 P C 0.413 177.866 177.300 0.256 0.000 1.187 33 P CA -0.337 62.843 63.100 0.133 0.000 0.766 33 P CB 0.544 32.346 31.700 0.170 0.000 0.820 37 F N 2.490 121.918 119.950 -0.869 0.000 2.444 37 F HA 0.641 5.168 4.527 -0.000 0.000 0.342 37 F C -0.432 174.704 175.800 -1.107 0.000 1.121 37 F CA -0.423 56.932 58.000 -1.075 0.000 0.997 37 F CB 1.372 39.578 39.000 -1.324 0.000 1.130 37 F HN 0.041 nan 8.300 nan 0.000 0.454 38 F N 3.019 122.819 119.950 -0.250 0.000 2.449 38 F HA 0.331 4.858 4.527 -0.000 0.000 0.342 38 F C 0.666 176.596 175.800 0.216 0.000 1.127 38 F CA -1.085 56.891 58.000 -0.040 0.000 0.975 38 F CB 0.947 39.853 39.000 -0.156 0.000 1.146 38 F HN 0.504 nan 8.300 nan 0.000 0.444 39 H N 0.850 120.254 119.070 0.556 0.000 2.581 39 H HA 0.572 5.128 4.556 -0.000 0.000 0.369 39 H C 0.181 175.571 175.328 0.103 0.000 1.351 39 H CA -0.487 55.788 56.048 0.379 0.000 1.434 39 H CB 0.496 30.352 29.762 0.157 0.000 1.558 39 H HN 0.713 nan 8.280 nan 0.000 0.608 40 G N -0.244 108.664 108.800 0.180 0.000 2.547 40 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 40 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 40 G C -0.155 174.841 174.900 0.161 0.000 1.211 40 G CA -0.932 44.179 45.100 0.018 0.000 0.950 40 G HN 0.766 nan 8.290 nan 0.000 0.504 41 I N 0.362 121.013 120.570 0.135 0.000 2.775 41 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 41 I C 1.729 178.080 176.117 0.390 0.000 1.203 41 I CA 1.699 63.180 61.300 0.303 0.000 1.433 41 I CB 0.737 38.862 38.000 0.208 0.000 1.354 41 I HN 1.135 nan 8.210 nan 0.000 0.579 42 T N 0.926 115.822 114.554 0.569 0.000 7.679 42 T HA -0.246 4.104 4.350 -0.000 0.000 0.300 42 T C 0.433 175.281 174.700 0.248 0.000 2.098 42 T CA 1.182 63.468 62.100 0.310 0.000 3.313 42 T CB -1.748 67.247 68.868 0.211 0.000 1.898 42 T HN 0.739 nan 8.240 nan 0.000 1.144 43 S N 1.756 117.599 115.700 0.237 0.000 2.623 43 S HA 0.741 5.211 4.470 -0.000 0.000 0.278 43 S C 0.073 174.432 174.600 -0.402 0.000 1.148 43 S CA 0.179 58.374 58.200 -0.009 0.000 1.028 43 S CB 0.935 64.166 63.200 0.051 0.000 1.145 43 S HN 1.307 nan 8.310 nan 0.000 0.523 44 N N -2.041 116.346 118.700 -0.523 0.000 3.116 44 N HA 0.245 4.985 4.740 -0.000 0.000 0.244 44 N C 0.423 175.777 175.510 -0.259 0.000 1.485 44 N CA -0.072 52.583 53.050 -0.658 0.000 0.884 44 N CB 0.630 38.947 38.487 -0.282 0.000 1.415 44 N HN 0.356 nan 8.380 nan 0.000 0.524 45 S N -0.791 114.879 115.700 -0.049 0.000 2.387 45 S HA -0.249 4.221 4.470 -0.000 0.000 0.230 45 S C 1.980 176.586 174.600 0.009 0.000 1.035 45 S CA 1.162 59.440 58.200 0.130 0.000 1.014 45 S CB -1.174 62.088 63.200 0.103 0.000 0.836 45 S HN 0.818 nan 8.310 nan 0.000 0.466 46 A N 1.505 124.263 122.820 -0.103 0.000 1.986 46 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 46 A C 2.354 179.809 177.584 -0.215 0.000 1.171 46 A CA 1.727 53.660 52.037 -0.174 0.000 0.640 46 A CB -1.263 17.646 19.000 -0.152 0.000 0.811 46 A HN 0.508 nan 8.150 nan 0.000 0.451 47 V N -1.519 118.238 119.914 -0.262 0.000 2.660 47 V HA -0.260 3.860 4.120 -0.000 0.000 0.257 47 V C 1.960 177.769 176.094 -0.475 0.000 1.088 47 V CA 1.932 63.994 62.300 -0.397 0.000 1.106 47 V CB -0.936 30.574 31.823 -0.522 0.000 0.686 47 V HN 0.649 nan 8.190 nan 0.000 0.481 48 F N -0.582 119.262 119.950 -0.176 0.000 2.776 48 F HA 0.108 4.635 4.527 -0.000 0.000 0.300 48 F C 2.139 177.730 175.800 -0.348 0.000 1.116 48 F CA 0.121 57.962 58.000 -0.266 0.000 1.375 48 F CB -0.144 38.643 39.000 -0.354 0.000 1.109 48 F HN 0.146 nan 8.300 nan 0.000 0.585 49 E N 0.984 121.053 120.200 -0.217 0.000 2.114 49 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 49 E C -0.586 175.971 176.600 -0.072 0.000 1.008 49 E CA 1.559 57.770 56.400 -0.316 0.000 0.810 49 E CB -1.372 27.965 29.700 -0.605 0.000 0.739 49 E HN 0.353 nan 8.360 nan 0.000 0.456 50 P HA -0.114 nan 4.420 nan 0.000 0.216 50 P C 0.689 177.986 177.300 -0.005 0.000 1.153 50 P CA 0.715 63.799 63.100 -0.026 0.000 0.848 50 P CB 0.062 31.731 31.700 -0.052 0.000 0.787 54 R N 2.016 122.537 120.500 0.035 0.000 2.299 54 R HA 0.389 4.729 4.340 -0.000 0.000 0.197 54 R C 1.274 177.624 176.300 0.084 0.000 0.971 54 R CA 0.755 56.883 56.100 0.048 0.000 1.030 54 R CB 0.263 30.592 30.300 0.049 0.000 0.932 54 R HN 0.518 nan 8.270 nan 0.000 0.477 55 L N -1.186 120.101 121.223 0.107 0.000 3.086 55 L HA 0.206 4.546 4.340 -0.000 0.000 0.274 55 L C 1.551 178.559 176.870 0.230 0.000 1.184 55 L CA -0.008 54.954 54.840 0.204 0.000 1.002 55 L CB 0.440 42.619 42.059 0.200 0.000 1.383 55 L HN -0.104 nan 8.230 nan 0.000 0.582 56 S N 1.341 117.101 115.700 0.101 0.000 2.359 56 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 56 S C 1.506 176.132 174.600 0.043 0.000 1.035 56 S CA 2.261 60.487 58.200 0.042 0.000 1.018 56 S CB -0.232 62.911 63.200 -0.094 0.000 0.876 56 S HN 0.705 nan 8.310 nan 0.000 0.448 57 D N 0.740 121.157 120.400 0.028 0.000 2.265 57 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 57 D C 1.681 177.970 176.300 -0.018 0.000 0.977 57 D CA 1.089 55.092 54.000 0.004 0.000 0.871 57 D CB -0.172 40.630 40.800 0.003 0.000 0.925 57 D HN 0.328 nan 8.370 nan 0.000 0.485 58 R N -1.701 118.801 120.500 0.003 0.000 2.344 58 R HA 0.280 4.620 4.340 -0.000 0.000 0.209 58 R C -0.310 175.708 176.300 -0.470 0.000 0.886 58 R CA -0.023 55.951 56.100 -0.211 0.000 1.040 58 R CB 0.586 30.759 30.300 -0.211 0.000 1.114 58 R HN 0.147 nan 8.270 nan 0.000 0.547 59 F N -0.648 119.318 119.950 0.025 0.000 2.603 59 F HA 0.297 4.824 4.527 -0.000 0.000 0.317 59 F C 0.122 175.945 175.800 0.038 0.000 1.066 59 F CA -0.962 57.059 58.000 0.036 0.000 0.941 59 F CB 1.807 40.840 39.000 0.056 0.000 1.291 59 F HN -0.375 nan 8.300 nan 0.000 0.472 60 T N 0.914 115.617 114.554 0.249 0.000 2.992 60 T HA 0.247 4.597 4.350 -0.000 0.000 0.299 60 T C -0.005 174.812 174.700 0.195 0.000 1.027 60 T CA -0.534 61.661 62.100 0.157 0.000 1.001 60 T CB -0.542 68.392 68.868 0.112 0.000 1.005 60 T HN 0.627 nan 8.240 nan 0.000 0.599 61 T N 2.103 116.777 114.554 0.200 0.000 2.761 61 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 61 T C -0.035 174.787 174.700 0.204 0.000 0.934 61 T CA -0.673 61.586 62.100 0.265 0.000 1.091 61 T CB 0.036 69.030 68.868 0.210 0.000 0.896 61 T HN 0.460 nan 8.240 nan 0.000 0.515 62 I N 2.750 123.455 120.570 0.225 0.000 2.468 62 I HA 0.491 4.661 4.170 -0.000 0.000 0.284 62 I C 0.122 176.290 176.117 0.084 0.000 1.038 62 I CA -1.187 60.188 61.300 0.126 0.000 1.083 62 I CB 1.583 39.621 38.000 0.065 0.000 1.223 62 I HN 0.854 nan 8.210 nan 0.000 0.443 63 A N 6.794 129.643 122.820 0.047 0.000 2.301 63 A HA 0.750 5.070 4.320 -0.000 0.000 0.298 63 A C -0.462 177.131 177.584 0.014 0.000 1.185 63 A CA -0.387 51.653 52.037 0.005 0.000 0.830 63 A CB 0.864 19.892 19.000 0.046 0.000 1.112 63 A HN 0.445 nan 8.150 nan 0.000 0.508 64 V N 2.998 122.895 119.914 -0.028 0.000 2.417 64 V HA 0.249 4.369 4.120 -0.000 0.000 0.291 64 V C -0.692 175.571 176.094 0.282 0.000 1.024 64 V CA -0.847 61.506 62.300 0.089 0.000 0.861 64 V CB 1.668 33.525 31.823 0.057 0.000 0.985 64 V HN 0.839 nan 8.190 nan 0.000 0.436 65 D N 4.050 124.602 120.400 0.253 0.000 2.336 65 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 65 D C 0.287 176.828 176.300 0.402 0.000 1.213 65 D CA 0.191 54.380 54.000 0.315 0.000 0.870 65 D CB 0.866 41.772 40.800 0.177 0.000 1.076 65 D HN 0.563 nan 8.370 nan 0.000 0.483 66 Q N 1.321 121.472 119.800 0.586 0.000 2.368 66 Q HA 0.220 4.560 4.340 -0.000 0.000 0.237 66 Q C 0.456 176.773 176.000 0.527 0.000 0.987 66 Q CA -0.752 55.327 55.803 0.460 0.000 0.896 66 Q CB 1.124 30.049 28.738 0.312 0.000 1.241 66 Q HN 0.391 nan 8.270 nan 0.000 0.485 67 R N -0.059 120.688 120.500 0.411 0.000 2.587 67 R HA 0.022 4.362 4.340 -0.000 0.000 0.268 67 R C 0.703 177.357 176.300 0.590 0.000 0.978 67 R CA 0.717 57.012 56.100 0.325 0.000 1.097 67 R CB -0.472 29.824 30.300 -0.006 0.000 0.917 67 R HN 0.907 nan 8.270 nan 0.000 0.414 68 G N 0.721 109.782 108.800 0.435 0.000 2.245 68 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 68 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 68 G C -0.021 174.883 174.900 0.008 0.000 0.985 68 G CA 0.511 45.749 45.100 0.230 0.000 0.625 68 G HN 0.868 nan 8.290 nan 0.000 0.536 69 H N -0.081 119.110 119.070 0.203 0.000 2.676 69 H HA 0.500 5.056 4.556 -0.000 0.000 0.352 69 H C 1.358 176.722 175.328 0.060 0.000 1.193 69 H CA -0.309 55.814 56.048 0.124 0.000 1.243 69 H CB 1.165 31.051 29.762 0.207 0.000 1.751 69 H HN 0.905 nan 8.280 nan 0.000 0.567 70 G N 0.392 109.256 108.800 0.107 0.000 2.661 70 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.327 70 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.327 70 G C 0.615 175.544 174.900 0.047 0.000 1.320 70 G CA 0.820 45.941 45.100 0.035 0.000 0.997 70 G HN 0.556 nan 8.290 nan 0.000 0.543 71 L N 1.395 122.650 121.223 0.053 0.000 2.685 71 L HA 0.311 4.651 4.340 -0.000 0.000 0.233 71 L C 1.121 178.034 176.870 0.072 0.000 1.173 71 L CA -0.142 54.729 54.840 0.052 0.000 0.961 71 L CB 0.100 42.183 42.059 0.040 0.000 1.217 71 L HN 0.280 nan 8.230 nan 0.000 0.478 72 S N -0.785 114.978 115.700 0.104 0.000 2.669 72 S HA 0.194 4.664 4.470 -0.000 0.000 0.270 72 S C -0.060 174.601 174.600 0.102 0.000 1.225 72 S CA -0.784 57.486 58.200 0.117 0.000 0.991 72 S CB 1.032 64.336 63.200 0.173 0.000 0.987 72 S HN 0.124 nan 8.310 nan 0.000 0.552 73 D N 1.442 121.894 120.400 0.087 0.000 2.378 73 D HA 0.172 4.812 4.640 -0.000 0.000 0.238 73 D C -0.189 176.172 176.300 0.101 0.000 1.180 73 D CA 0.558 54.600 54.000 0.070 0.000 0.895 73 D CB 0.324 41.150 40.800 0.043 0.000 1.192 73 D HN 0.341 nan 8.370 nan 0.000 0.438 74 K N 1.584 122.042 120.400 0.097 0.000 2.895 74 K HA 0.240 4.560 4.320 -0.000 0.000 0.191 74 K C -2.283 174.409 176.600 0.154 0.000 1.117 74 K CA -1.150 55.232 56.287 0.159 0.000 0.988 74 K CB 1.704 34.272 32.500 0.112 0.000 1.181 74 K HN 0.288 nan 8.250 nan 0.000 0.598 75 P HA -0.061 nan 4.420 nan 0.000 0.271 75 P C 0.317 177.709 177.300 0.153 0.000 1.238 75 P CA 0.011 63.141 63.100 0.050 0.000 0.794 75 P CB 1.038 32.685 31.700 -0.089 0.000 0.959 76 E N -1.052 119.206 120.200 0.095 0.000 2.208 76 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 76 E C 0.502 177.212 176.600 0.184 0.000 0.988 76 E CA 0.814 57.285 56.400 0.119 0.000 0.828 76 E CB 0.354 30.090 29.700 0.059 0.000 0.763 76 E HN 0.505 nan 8.360 nan 0.000 0.478 77 T N -2.531 112.092 114.554 0.114 0.000 2.778 77 T HA 0.518 4.868 4.350 -0.000 0.000 0.293 77 T C -1.011 173.588 174.700 -0.169 0.000 1.144 77 T CA 0.144 62.302 62.100 0.097 0.000 1.010 77 T CB 1.716 70.610 68.868 0.043 0.000 1.325 77 T HN 0.209 nan 8.240 nan 0.000 0.515 78 G N 1.444 110.154 108.800 -0.149 0.000 2.756 78 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.272 78 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.272 78 G C -0.497 174.023 174.900 -0.633 0.000 1.128 78 G CA 0.140 45.044 45.100 -0.326 0.000 1.145 78 G HN 0.663 nan 8.290 nan 0.000 0.545 79 Y N -0.147 120.096 120.300 -0.095 0.000 2.666 79 Y HA 0.330 4.880 4.550 -0.000 0.000 0.264 79 Y C 0.828 176.766 175.900 0.063 0.000 1.054 79 Y CA -0.708 57.320 58.100 -0.120 0.000 1.121 79 Y CB 0.637 39.099 38.460 0.004 0.000 1.190 79 Y HN 0.329 nan 8.280 nan 0.000 0.587 80 E N 0.071 120.335 120.200 0.107 0.000 2.280 80 E HA 0.406 4.755 4.350 -0.000 0.000 0.261 80 E C 1.047 177.764 176.600 0.194 0.000 1.088 80 E CA 0.258 56.746 56.400 0.147 0.000 0.915 80 E CB 1.383 31.125 29.700 0.070 0.000 1.141 80 E HN 0.314 nan 8.360 nan 0.000 0.433 81 A N 2.347 125.259 122.820 0.152 0.000 1.903 81 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 81 A C 1.706 179.348 177.584 0.098 0.000 1.191 81 A CA 2.417 54.525 52.037 0.117 0.000 0.638 81 A CB -0.869 18.158 19.000 0.046 0.000 0.823 81 A HN 0.739 nan 8.150 nan 0.000 0.451 82 N N -0.337 118.400 118.700 0.061 0.000 2.166 82 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 82 N C 1.117 176.638 175.510 0.019 0.000 1.019 82 N CA 1.093 54.169 53.050 0.044 0.000 0.856 82 N CB -0.217 38.287 38.487 0.029 0.000 0.993 82 N HN 0.498 nan 8.380 nan 0.000 0.426 83 D N 0.357 120.742 120.400 -0.024 0.000 2.117 83 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 83 D C 1.573 177.785 176.300 -0.146 0.000 0.987 83 D CA 1.219 55.138 54.000 -0.135 0.000 0.829 83 D CB -0.250 40.387 40.800 -0.271 0.000 0.961 83 D HN 0.395 nan 8.370 nan 0.000 0.460 84 Y N 1.324 121.582 120.300 -0.069 0.000 2.263 84 Y HA -0.093 4.457 4.550 -0.000 0.000 0.292 84 Y C 2.597 178.402 175.900 -0.158 0.000 1.130 84 Y CA 0.950 58.989 58.100 -0.101 0.000 1.179 84 Y CB -0.144 38.251 38.460 -0.109 0.000 0.998 84 Y HN -0.078 nan 8.280 nan 0.000 0.532 85 A N 0.039 122.878 122.820 0.032 0.000 1.930 85 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 85 A C 1.744 179.280 177.584 -0.079 0.000 1.175 85 A CA 1.937 53.949 52.037 -0.041 0.000 0.627 85 A CB -0.571 18.452 19.000 0.039 0.000 0.815 85 A HN 0.338 nan 8.150 nan 0.000 0.443 86 D N 0.199 120.584 120.400 -0.025 0.000 2.219 86 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 86 D C 1.107 177.328 176.300 -0.133 0.000 0.970 86 D CA 1.115 55.078 54.000 -0.061 0.000 0.851 86 D CB -0.318 40.493 40.800 0.019 0.000 0.943 86 D HN 0.365 nan 8.370 nan 0.000 0.488 87 D N 0.422 120.763 120.400 -0.098 0.000 2.117 87 D HA -0.055 4.585 4.640 -0.000 0.000 0.198 87 D C 2.316 178.571 176.300 -0.074 0.000 0.982 87 D CA 0.338 54.298 54.000 -0.067 0.000 0.828 87 D CB -0.161 40.626 40.800 -0.022 0.000 0.967 87 D HN 0.251 nan 8.370 nan 0.000 0.464 88 I N 1.073 121.561 120.570 -0.137 0.000 2.179 88 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 88 I C 2.458 178.468 176.117 -0.178 0.000 1.088 88 I CA 1.100 62.315 61.300 -0.141 0.000 1.357 88 I CB -0.292 37.513 38.000 -0.326 0.000 1.051 88 I HN -0.066 nan 8.210 nan 0.000 0.409 89 A N 0.998 123.586 122.820 -0.388 0.000 1.908 89 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 89 A C 2.430 179.847 177.584 -0.277 0.000 1.181 89 A CA 2.112 53.807 52.037 -0.570 0.000 0.627 89 A CB -1.472 16.674 19.000 -1.422 0.000 0.818 89 A HN 0.485 nan 8.150 nan 0.000 0.445 90 G N -0.668 108.018 108.800 -0.189 0.000 2.402 90 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 90 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 90 G C 1.548 176.425 174.900 -0.039 0.000 1.162 90 G CA 0.843 45.892 45.100 -0.086 0.000 0.777 90 G HN 0.414 nan 8.290 nan 0.000 0.539 91 L N 0.247 121.459 121.223 -0.018 0.000 2.083 91 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 91 L C 2.811 179.695 176.870 0.023 0.000 1.083 91 L CA 1.131 55.988 54.840 0.028 0.000 0.752 91 L CB -0.220 41.889 42.059 0.084 0.000 0.899 91 L HN 0.255 nan 8.230 nan 0.000 0.433 92 I N -0.635 119.937 120.570 0.004 0.000 2.252 92 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 92 I C 2.697 178.819 176.117 0.009 0.000 1.102 92 I CA 1.089 62.397 61.300 0.013 0.000 1.385 92 I CB -0.329 37.671 38.000 0.000 0.000 1.064 92 I HN 0.249 nan 8.210 nan 0.000 0.414 93 R N 0.203 120.698 120.500 -0.009 0.000 2.081 93 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 93 R C 2.313 178.617 176.300 0.008 0.000 1.131 93 R CA 1.922 58.022 56.100 0.001 0.000 0.960 93 R CB -0.708 29.590 30.300 -0.003 0.000 0.856 93 R HN 0.331 nan 8.270 nan 0.000 0.436 94 T N 1.747 116.306 114.554 0.008 0.000 2.788 94 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 94 T C 1.872 176.584 174.700 0.019 0.000 1.044 94 T CA 0.895 63.004 62.100 0.014 0.000 1.139 94 T CB -0.074 68.803 68.868 0.015 0.000 0.867 94 T HN 0.134 nan 8.240 nan 0.000 0.454 95 L N 0.698 121.935 121.223 0.024 0.000 2.201 95 L HA 0.124 4.464 4.340 -0.000 0.000 0.212 95 L C 1.471 178.355 176.870 0.025 0.000 1.105 95 L CA 0.319 55.176 54.840 0.029 0.000 0.775 95 L CB -0.741 41.340 42.059 0.038 0.000 0.913 95 L HN 0.300 nan 8.230 nan 0.000 0.440 96 A N 1.178 124.010 122.820 0.020 0.000 2.251 96 A HA -0.246 4.074 4.320 -0.000 0.000 0.283 96 A C 0.801 178.394 177.584 0.014 0.000 1.415 96 A CA 0.962 53.007 52.037 0.014 0.000 0.742 96 A CB -1.311 17.695 19.000 0.010 0.000 1.151 96 A HN 0.638 nan 8.150 nan 0.000 0.354 97 R N -0.235 120.276 120.500 0.020 0.000 2.563 97 R HA 0.436 4.776 4.340 -0.000 0.000 0.443 97 R C 0.798 177.109 176.300 0.019 0.000 0.956 97 R CA 0.331 56.443 56.100 0.020 0.000 1.141 97 R CB 0.528 30.849 30.300 0.036 0.000 1.553 97 R HN 2.281 nan 8.270 nan 0.000 0.577 98 G N 1.773 110.574 108.800 0.002 0.000 2.712 98 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.683 98 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.683 98 G C -0.472 174.467 174.900 0.064 0.000 1.320 98 G CA -0.478 44.599 45.100 -0.039 0.000 0.847 98 G HN 0.503 nan 8.290 nan 0.000 0.553 99 H N -0.569 118.512 119.070 0.018 0.000 2.913 99 H HA 0.643 5.199 4.556 -0.000 0.000 0.365 99 H C 0.499 175.840 175.328 0.021 0.000 1.155 99 H CA 0.152 56.211 56.048 0.019 0.000 1.417 99 H CB 0.201 29.973 29.762 0.017 0.000 1.386 99 H HN 1.825 nan 8.280 nan 0.000 0.614 100 A N 2.783 125.689 122.820 0.143 0.000 2.380 100 A HA 0.567 4.887 4.320 -0.000 0.000 0.315 100 A C -0.246 177.307 177.584 -0.053 0.000 1.101 100 A CA -1.003 51.066 52.037 0.053 0.000 0.771 100 A CB 0.856 19.887 19.000 0.053 0.000 1.287 100 A HN 0.715 nan 8.150 nan 0.000 0.436 101 I N 1.881 122.399 120.570 -0.086 0.000 2.352 101 I HA 0.167 4.337 4.170 -0.000 0.000 0.290 101 I C -0.955 175.058 176.117 -0.173 0.000 1.036 101 I CA -0.449 60.762 61.300 -0.148 0.000 1.336 101 I CB 1.019 38.897 38.000 -0.203 0.000 1.407 101 I HN 0.353 nan 8.210 nan 0.000 0.497 102 L N 8.171 129.326 121.223 -0.114 0.000 2.272 102 L HA 0.366 4.706 4.340 -0.000 0.000 0.289 102 L C -0.158 176.618 176.870 -0.156 0.000 1.032 102 L CA -0.350 54.448 54.840 -0.071 0.000 0.810 102 L CB 1.483 43.564 42.059 0.037 0.000 1.205 102 L HN 0.235 nan 8.230 nan 0.000 0.422 103 V N 3.339 123.060 119.914 -0.322 0.000 2.284 103 V HA 0.729 4.849 4.120 -0.000 0.000 0.274 103 V C 0.505 176.494 176.094 -0.176 0.000 1.023 103 V CA -0.547 61.536 62.300 -0.362 0.000 0.808 103 V CB 1.077 32.410 31.823 -0.816 0.000 1.035 103 V HN 0.823 nan 8.190 nan 0.000 0.445 104 G N 1.793 110.606 108.800 0.021 0.000 2.448 104 G HA2 0.551 4.511 3.960 -0.000 0.000 0.324 104 G HA3 0.551 4.511 3.960 -0.000 0.000 0.324 104 G C -1.239 173.800 174.900 0.233 0.000 1.203 104 G CA -0.501 44.689 45.100 0.149 0.000 0.954 104 G HN 0.726 nan 8.290 nan 0.000 0.480 105 H N 1.949 121.140 119.070 0.202 0.000 2.551 105 H HA 0.447 5.003 4.556 -0.000 0.000 0.321 105 H C 0.869 176.254 175.328 0.094 0.000 1.028 105 H CA 0.196 56.336 56.048 0.154 0.000 1.215 105 H CB 1.266 31.155 29.762 0.212 0.000 1.414 105 H HN 0.742 nan 8.280 nan 0.000 0.480 106 S N 2.916 118.597 115.700 -0.031 0.000 4.155 106 S HA -0.361 4.109 4.470 -0.000 0.000 0.552 106 S C 1.606 176.066 174.600 -0.235 0.000 1.869 106 S CA 1.744 59.966 58.200 0.036 0.000 4.246 106 S CB -1.250 61.900 63.200 -0.083 0.000 0.245 106 S HN 0.685 nan 8.310 nan 0.000 0.461 107 L N 2.764 123.804 121.223 -0.305 0.000 2.021 107 L HA 0.033 4.373 4.340 -0.000 0.000 0.215 107 L C 2.404 178.991 176.870 -0.471 0.000 1.074 107 L CA 3.322 57.870 54.840 -0.486 0.000 0.760 107 L CB -1.396 40.425 42.059 -0.396 0.000 0.889 107 L HN 0.696 nan 8.230 nan 0.000 0.433 108 G N -1.425 107.204 108.800 -0.285 0.000 2.422 108 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 108 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 108 G C 1.584 176.403 174.900 -0.136 0.000 1.146 108 G CA 0.858 45.859 45.100 -0.165 0.000 0.769 108 G HN 0.708 nan 8.290 nan 0.000 0.547 109 A N 0.712 123.491 122.820 -0.067 0.000 1.898 109 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 109 A C 2.373 179.911 177.584 -0.077 0.000 1.181 109 A CA 1.832 53.867 52.037 -0.004 0.000 0.620 109 A CB -0.450 18.631 19.000 0.134 0.000 0.819 109 A HN 0.268 nan 8.150 nan 0.000 0.442 110 R N 0.452 120.807 120.500 -0.242 0.000 2.083 110 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 110 R C 1.470 177.630 176.300 -0.234 0.000 1.137 110 R CA 2.099 58.020 56.100 -0.298 0.000 0.951 110 R CB -0.764 29.009 30.300 -0.878 0.000 0.851 110 R HN 0.560 nan 8.270 nan 0.000 0.434 111 N N 0.341 118.848 118.700 -0.321 0.000 2.188 111 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 111 N C 1.849 177.193 175.510 -0.278 0.000 1.018 111 N CA 1.450 54.323 53.050 -0.294 0.000 0.858 111 N CB -0.359 37.882 38.487 -0.410 0.000 0.989 111 N HN 0.146 nan 8.380 nan 0.000 0.426 112 S N 0.555 116.082 115.700 -0.288 0.000 2.356 112 S HA -0.049 4.421 4.470 -0.000 0.000 0.223 112 S C 2.256 176.766 174.600 -0.151 0.000 1.032 112 S CA 0.877 58.942 58.200 -0.226 0.000 1.005 112 S CB -0.279 62.840 63.200 -0.135 0.000 0.867 112 S HN 0.090 nan 8.310 nan 0.000 0.449 113 V N 1.759 121.584 119.914 -0.149 0.000 2.427 113 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 113 V C 2.485 178.502 176.094 -0.130 0.000 1.051 113 V CA 1.974 64.157 62.300 -0.194 0.000 1.048 113 V CB -1.411 30.197 31.823 -0.359 0.000 0.666 113 V HN 0.498 nan 8.190 nan 0.000 0.456 114 T N 0.679 115.180 114.554 -0.089 0.000 2.684 114 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 114 T C 2.090 176.788 174.700 -0.003 0.000 1.036 114 T CA 1.790 63.867 62.100 -0.038 0.000 1.148 114 T CB -0.442 68.408 68.868 -0.030 0.000 0.863 114 T HN 0.582 nan 8.240 nan 0.000 0.436 115 A N 1.322 124.129 122.820 -0.022 0.000 1.902 115 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 115 A C 2.628 180.274 177.584 0.104 0.000 1.181 115 A CA 1.776 53.847 52.037 0.056 0.000 0.623 115 A CB -1.035 17.910 19.000 -0.091 0.000 0.818 115 A HN 0.510 nan 8.150 nan 0.000 0.443 116 A N -0.280 122.544 122.820 0.007 0.000 1.930 116 A HA 0.223 4.543 4.320 -0.000 0.000 0.217 116 A C 2.439 180.026 177.584 0.005 0.000 1.175 116 A CA 1.856 53.896 52.037 0.005 0.000 0.627 116 A CB -0.823 18.149 19.000 -0.046 0.000 0.815 116 A HN 0.983 nan 8.150 nan 0.000 0.443 117 A N -0.343 122.465 122.820 -0.019 0.000 1.929 117 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 117 A C 2.116 179.678 177.584 -0.037 0.000 1.176 117 A CA 1.843 53.861 52.037 -0.031 0.000 0.628 117 A CB -0.309 18.666 19.000 -0.041 0.000 0.816 117 A HN 0.536 nan 8.150 nan 0.000 0.444 118 K N -2.026 118.358 120.400 -0.027 0.000 2.166 118 K HA -0.009 4.311 4.320 -0.000 0.000 0.201 118 K C -0.468 175.939 176.600 -0.322 0.000 1.052 118 K CA 0.628 56.811 56.287 -0.174 0.000 0.969 118 K CB 0.027 32.416 32.500 -0.185 0.000 0.761 118 K HN 0.461 nan 8.250 nan 0.000 0.459 119 Y N 1.242 121.527 120.300 -0.025 0.000 2.553 119 Y HA 0.262 4.812 4.550 -0.000 0.000 0.369 119 Y C -1.974 173.921 175.900 -0.008 0.000 0.964 119 Y CA -2.575 55.517 58.100 -0.014 0.000 1.156 119 Y CB 1.032 39.485 38.460 -0.012 0.000 1.218 119 Y HN 0.126 nan 8.280 nan 0.000 0.630 120 P HA -0.224 nan 4.420 nan 0.000 0.215 120 P C 0.605 177.954 177.300 0.081 0.000 1.163 120 P CA 1.782 64.917 63.100 0.058 0.000 0.894 120 P CB 0.584 32.298 31.700 0.023 0.000 0.791 121 D N -0.480 119.974 120.400 0.090 0.000 2.265 121 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 121 D C 1.929 178.308 176.300 0.132 0.000 0.977 121 D CA 0.797 54.857 54.000 0.101 0.000 0.871 121 D CB -0.590 40.257 40.800 0.078 0.000 0.925 121 D HN 0.277 nan 8.370 nan 0.000 0.485 122 L N -0.374 120.933 121.223 0.139 0.000 2.529 122 L HA 0.114 4.454 4.340 -0.000 0.000 0.223 122 L C 0.149 177.088 176.870 0.114 0.000 1.113 122 L CA 0.097 55.011 54.840 0.124 0.000 0.861 122 L CB 0.553 42.659 42.059 0.078 0.000 1.012 122 L HN -0.197 nan 8.230 nan 0.000 0.461 123 V N 0.160 120.123 119.914 0.082 0.000 2.378 123 V HA 0.210 4.330 4.120 -0.000 0.000 0.288 123 V C 0.979 177.019 176.094 -0.089 0.000 1.016 123 V CA -0.530 61.774 62.300 0.006 0.000 0.840 123 V CB 1.778 33.602 31.823 0.001 0.000 0.994 123 V HN 0.186 nan 8.190 nan 0.000 0.431 124 R N 3.678 124.012 120.500 -0.277 0.000 2.062 124 R HA 0.012 4.352 4.340 -0.000 0.000 0.231 124 R C 0.661 176.820 176.300 -0.235 0.000 1.136 124 R CA 1.568 57.373 56.100 -0.492 0.000 0.948 124 R CB 0.271 30.070 30.300 -0.834 0.000 0.845 124 R HN 0.847 nan 8.270 nan 0.000 0.430 125 S N -1.964 113.642 115.700 -0.157 0.000 2.615 125 S HA 0.503 4.973 4.470 -0.000 0.000 0.268 125 S C -1.186 173.426 174.600 0.020 0.000 1.146 125 S CA -1.124 57.047 58.200 -0.048 0.000 0.818 125 S CB 2.168 65.305 63.200 -0.104 0.000 1.111 125 S HN -0.076 nan 8.310 nan 0.000 0.465 126 V N 0.809 120.793 119.914 0.117 0.000 2.789 126 V HA 0.661 4.781 4.120 -0.000 0.000 0.311 126 V C -0.957 175.159 176.094 0.037 0.000 1.073 126 V CA -0.704 61.623 62.300 0.045 0.000 0.921 126 V CB 1.974 33.776 31.823 -0.035 0.000 1.009 126 V HN 0.846 nan 8.190 nan 0.000 0.426 127 V N 3.623 123.513 119.914 -0.040 0.000 2.284 127 V HA 0.576 4.696 4.120 -0.000 0.000 0.274 127 V C 0.509 176.563 176.094 -0.065 0.000 1.023 127 V CA -0.479 61.747 62.300 -0.122 0.000 0.808 127 V CB 1.364 33.122 31.823 -0.107 0.000 1.035 127 V HN 0.983 nan 8.190 nan 0.000 0.445 128 A N 6.917 129.709 122.820 -0.046 0.000 2.415 128 A HA 0.641 4.961 4.320 -0.000 0.000 0.309 128 A C -0.053 177.580 177.584 0.083 0.000 1.356 128 A CA -0.221 51.844 52.037 0.046 0.000 0.998 128 A CB -0.250 18.813 19.000 0.105 0.000 1.145 128 A HN 0.787 nan 8.150 nan 0.000 0.545 129 I N 2.320 122.961 120.570 0.118 0.000 2.291 129 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 129 I C -0.047 176.203 176.117 0.222 0.000 1.064 129 I CA -0.081 61.302 61.300 0.139 0.000 1.269 129 I CB 0.164 38.244 38.000 0.133 0.000 1.418 129 I HN 0.770 nan 8.210 nan 0.000 0.485 130 D N 5.185 125.683 120.400 0.163 0.000 2.746 130 D HA -0.268 4.372 4.640 -0.000 0.000 0.241 130 D C -1.113 175.364 176.300 0.296 0.000 1.140 130 D CA 1.139 55.250 54.000 0.185 0.000 0.707 130 D CB -0.641 40.240 40.800 0.135 0.000 1.034 130 D HN 0.391 nan 8.370 nan 0.000 0.423 131 F N 0.349 120.357 119.950 0.096 0.000 3.306 131 F HA 0.306 4.833 4.527 -0.000 0.000 0.370 131 F C -0.213 175.612 175.800 0.042 0.000 1.251 131 F CA 0.224 58.264 58.000 0.066 0.000 1.276 131 F CB 0.532 39.569 39.000 0.063 0.000 1.682 131 F HN -0.004 nan 8.300 nan 0.000 0.697 132 T N 2.682 117.125 114.554 -0.186 0.000 2.883 132 T HA 0.820 5.170 4.350 -0.000 0.000 0.284 132 T C -3.039 171.425 174.700 -0.393 0.000 1.041 132 T CA -2.500 59.410 62.100 -0.318 0.000 1.007 132 T CB 2.623 71.313 68.868 -0.296 0.000 1.220 132 T HN 0.163 nan 8.240 nan 0.000 0.552 133 P HA 0.367 nan 4.420 nan 0.000 0.289 133 P C -0.585 176.501 177.300 -0.357 0.000 1.299 133 P CA -0.240 62.549 63.100 -0.519 0.000 0.766 133 P CB -0.189 31.014 31.700 -0.828 0.000 1.226 134 Y N -4.183 116.026 120.300 -0.151 0.000 4.604 134 Y HA -0.215 4.335 4.550 -0.000 0.000 0.230 134 Y C 0.383 176.193 175.900 -0.150 0.000 1.066 134 Y CA -0.388 57.634 58.100 -0.130 0.000 1.990 134 Y CB -2.602 35.784 38.460 -0.123 0.000 1.619 134 Y HN 0.194 nan 8.280 nan 0.000 0.649 135 I N 3.618 124.120 120.570 -0.113 0.000 2.587 135 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 135 I C 0.968 177.032 176.117 -0.088 0.000 1.134 135 I CA -0.091 61.112 61.300 -0.162 0.000 1.410 135 I CB 0.343 38.142 38.000 -0.335 0.000 1.392 135 I HN 0.095 nan 8.210 nan 0.000 0.545 136 E N 4.906 125.068 120.200 -0.064 0.000 2.413 136 E HA -0.005 4.345 4.350 -0.000 0.000 0.263 136 E C 0.696 177.272 176.600 -0.039 0.000 1.015 136 E CA -0.137 56.240 56.400 -0.038 0.000 0.916 136 E CB 0.215 29.895 29.700 -0.034 0.000 0.947 136 E HN 0.568 nan 8.360 nan 0.000 0.440 137 T N 2.948 117.490 114.554 -0.020 0.000 2.665 137 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 137 T C 1.287 175.979 174.700 -0.013 0.000 1.035 137 T CA 2.178 64.271 62.100 -0.012 0.000 1.151 137 T CB -0.111 68.755 68.868 -0.003 0.000 0.862 137 T HN 0.488 nan 8.240 nan 0.000 0.438 138 E N 1.486 121.676 120.200 -0.016 0.000 2.038 138 E HA -0.060 4.290 4.350 -0.000 0.000 0.195 138 E C 2.459 179.046 176.600 -0.022 0.000 1.000 138 E CA 1.299 57.690 56.400 -0.015 0.000 0.803 138 E CB -0.751 28.940 29.700 -0.016 0.000 0.750 138 E HN 0.515 nan 8.360 nan 0.000 0.448 139 A N 0.584 123.381 122.820 -0.038 0.000 1.917 139 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 139 A C 2.246 179.802 177.584 -0.047 0.000 1.182 139 A CA 1.500 53.505 52.037 -0.055 0.000 0.633 139 A CB -0.776 18.171 19.000 -0.089 0.000 0.819 139 A HN 0.225 nan 8.150 nan 0.000 0.448 140 L N -0.686 120.516 121.223 -0.036 0.000 2.156 140 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 140 L C 1.960 178.837 176.870 0.010 0.000 1.095 140 L CA 1.103 55.939 54.840 -0.006 0.000 0.770 140 L CB -0.522 41.542 42.059 0.007 0.000 0.914 140 L HN 0.317 nan 8.230 nan 0.000 0.439 141 D N 0.351 120.754 120.400 0.005 0.000 2.117 141 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 141 D C 2.256 178.564 176.300 0.013 0.000 0.982 141 D CA 1.489 55.495 54.000 0.011 0.000 0.828 141 D CB -0.018 40.786 40.800 0.006 0.000 0.967 141 D HN 0.301 nan 8.370 nan 0.000 0.464 142 A N 1.083 123.906 122.820 0.005 0.000 1.877 142 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 142 A C 2.177 179.772 177.584 0.018 0.000 1.186 142 A CA 1.144 53.185 52.037 0.007 0.000 0.620 142 A CB -0.785 18.213 19.000 -0.003 0.000 0.822 142 A HN 0.236 nan 8.150 nan 0.000 0.443 143 L N 0.237 121.470 121.223 0.017 0.000 1.989 143 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 143 L C 2.314 179.219 176.870 0.057 0.000 1.071 143 L CA 2.860 57.724 54.840 0.040 0.000 0.749 143 L CB -0.876 41.204 42.059 0.036 0.000 0.890 143 L HN 0.623 nan 8.230 nan 0.000 0.431 144 E N -0.705 119.524 120.200 0.049 0.000 2.097 144 E HA -0.279 4.071 4.350 -0.000 0.000 0.196 144 E C 2.014 178.642 176.600 0.046 0.000 1.000 144 E CA 1.350 57.780 56.400 0.050 0.000 0.804 144 E CB -0.198 29.526 29.700 0.041 0.000 0.740 144 E HN 0.648 nan 8.360 nan 0.000 0.454 145 A N 1.197 124.040 122.820 0.039 0.000 1.873 145 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 145 A C 2.174 179.788 177.584 0.050 0.000 1.186 145 A CA 1.453 53.512 52.037 0.037 0.000 0.616 145 A CB -0.419 18.597 19.000 0.028 0.000 0.823 145 A HN 0.190 nan 8.150 nan 0.000 0.442 146 R N -0.630 119.902 120.500 0.054 0.000 2.073 146 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 146 R C 2.089 178.450 176.300 0.102 0.000 1.134 146 R CA 1.410 57.549 56.100 0.066 0.000 0.952 146 R CB -0.758 29.564 30.300 0.036 0.000 0.850 146 R HN 0.378 nan 8.270 nan 0.000 0.433 147 V N 2.289 122.262 119.914 0.099 0.000 2.231 147 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 147 V C 1.839 177.988 176.094 0.090 0.000 1.054 147 V CA 2.015 64.382 62.300 0.111 0.000 1.015 147 V CB -0.565 31.317 31.823 0.097 0.000 0.638 147 V HN 0.374 nan 8.190 nan 0.000 0.444 148 N N 0.180 118.917 118.700 0.062 0.000 2.309 148 N HA -0.077 4.663 4.740 -0.000 0.000 0.182 148 N C 1.721 177.256 175.510 0.043 0.000 1.018 148 N CA 1.461 54.534 53.050 0.039 0.000 0.876 148 N CB -0.353 38.149 38.487 0.024 0.000 0.972 148 N HN 0.533 nan 8.380 nan 0.000 0.434 149 A N 0.461 123.320 122.820 0.065 0.000 2.066 149 A HA 0.118 4.438 4.320 -0.000 0.000 0.218 149 A C 2.269 179.900 177.584 0.080 0.000 1.157 149 A CA 1.282 53.356 52.037 0.062 0.000 0.670 149 A CB -0.752 18.299 19.000 0.084 0.000 0.804 149 A HN 0.310 nan 8.150 nan 0.000 0.453 150 G N -0.594 108.301 108.800 0.158 0.000 2.509 150 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.218 150 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.218 150 G C 1.038 176.003 174.900 0.109 0.000 1.124 150 G CA 0.884 46.117 45.100 0.222 0.000 0.776 150 G HN 0.521 nan 8.290 nan 0.000 0.547 151 S N 0.838 116.564 115.700 0.043 0.000 3.455 151 S HA 0.354 4.824 4.470 -0.000 0.000 0.288 151 S C 0.231 174.787 174.600 -0.073 0.000 1.231 151 S CA -0.402 57.799 58.200 0.002 0.000 1.031 151 S CB -0.498 62.694 63.200 -0.012 0.000 1.570 151 S HN 0.646 nan 8.310 nan 0.000 0.519 152 Q N 2.462 122.179 119.800 -0.139 0.000 2.565 152 Q HA 0.576 4.916 4.340 -0.000 0.000 0.294 152 Q C -1.510 174.233 176.000 -0.430 0.000 1.005 152 Q CA -1.289 54.318 55.803 -0.327 0.000 0.771 152 Q CB 0.815 29.246 28.738 -0.511 0.000 1.486 152 Q HN 0.368 nan 8.270 nan 0.000 0.422 153 L N 1.399 122.367 121.223 -0.425 0.000 2.290 153 L HA 0.527 4.867 4.340 -0.000 0.000 0.284 153 L C -1.705 174.847 176.870 -0.531 0.000 1.078 153 L CA 0.095 54.745 54.840 -0.317 0.000 0.815 153 L CB 0.289 42.246 42.059 -0.169 0.000 1.162 153 L HN 0.612 nan 8.230 nan 0.000 0.435 154 F N 3.257 123.169 119.950 -0.064 0.000 2.480 154 F HA 0.337 4.864 4.527 -0.000 0.000 0.329 154 F C 1.363 177.124 175.800 -0.065 0.000 1.091 154 F CA -0.379 57.564 58.000 -0.095 0.000 0.972 154 F CB 1.602 40.507 39.000 -0.157 0.000 1.150 154 F HN 0.642 nan 8.300 nan 0.000 0.467 155 E N 0.462 120.725 120.200 0.104 0.000 2.107 155 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 155 E C -0.577 176.053 176.600 0.049 0.000 0.982 155 E CA 1.205 57.636 56.400 0.051 0.000 0.809 155 E CB 0.251 29.969 29.700 0.029 0.000 0.756 155 E HN 0.788 nan 8.360 nan 0.000 0.459 156 D N -2.162 118.269 120.400 0.051 0.000 2.692 156 D HA -0.020 4.620 4.640 -0.000 0.000 0.290 156 D C 0.434 176.708 176.300 -0.044 0.000 1.281 156 D CA -0.662 53.343 54.000 0.008 0.000 0.804 156 D CB -0.134 40.667 40.800 0.002 0.000 1.331 156 D HN -0.069 nan 8.370 nan 0.000 0.432 157 I N 0.545 121.076 120.570 -0.066 0.000 2.248 157 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 157 I C 1.821 177.861 176.117 -0.129 0.000 1.107 157 I CA 1.785 63.011 61.300 -0.122 0.000 1.373 157 I CB -0.229 37.723 38.000 -0.080 0.000 1.055 157 I HN 0.443 nan 8.210 nan 0.000 0.418 158 K N 0.243 120.598 120.400 -0.074 0.000 2.097 158 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 158 K C 2.101 178.664 176.600 -0.060 0.000 1.049 158 K CA 1.354 57.606 56.287 -0.059 0.000 0.933 158 K CB -0.381 32.101 32.500 -0.030 0.000 0.717 158 K HN 0.447 nan 8.250 nan 0.000 0.442 159 A N 0.865 123.658 122.820 -0.044 0.000 2.014 159 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 159 A C 2.279 179.791 177.584 -0.121 0.000 1.163 159 A CA 0.986 53.029 52.037 0.009 0.000 0.652 159 A CB -0.309 18.757 19.000 0.111 0.000 0.808 159 A HN 0.057 nan 8.150 nan 0.000 0.449 160 V N 0.177 119.886 119.914 -0.342 0.000 2.379 160 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 160 V C 2.333 178.195 176.094 -0.387 0.000 1.044 160 V CA 2.016 63.882 62.300 -0.724 0.000 1.036 160 V CB -0.749 30.553 31.823 -0.868 0.000 0.664 160 V HN 0.624 nan 8.190 nan 0.000 0.453 161 E N 0.672 120.735 120.200 -0.229 0.000 2.077 161 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 161 E C 2.347 178.892 176.600 -0.092 0.000 0.989 161 E CA 1.288 57.607 56.400 -0.136 0.000 0.800 161 E CB -0.333 29.309 29.700 -0.097 0.000 0.746 161 E HN 0.587 nan 8.360 nan 0.000 0.452 162 A N 1.522 124.304 122.820 -0.063 0.000 1.851 162 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 162 A C 2.137 179.721 177.584 0.000 0.000 1.195 162 A CA 1.753 53.780 52.037 -0.016 0.000 0.622 162 A CB -1.119 17.894 19.000 0.021 0.000 0.831 162 A HN 0.417 nan 8.150 nan 0.000 0.444 163 Y N 0.729 120.969 120.300 -0.099 0.000 2.102 163 Y HA -0.259 4.291 4.550 -0.000 0.000 0.280 163 Y C 1.972 177.816 175.900 -0.093 0.000 1.178 163 Y CA 2.104 60.166 58.100 -0.064 0.000 1.146 163 Y CB -0.498 37.921 38.460 -0.068 0.000 0.968 163 Y HN 0.228 nan 8.280 nan 0.000 0.504 164 L N -0.291 120.762 121.223 -0.283 0.000 2.046 164 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 164 L C 2.847 179.614 176.870 -0.172 0.000 1.077 164 L CA 1.176 55.860 54.840 -0.260 0.000 0.747 164 L CB -1.105 40.944 42.059 -0.018 0.000 0.896 164 L HN 0.361 nan 8.230 nan 0.000 0.432 165 A N 0.368 123.119 122.820 -0.115 0.000 1.908 165 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 165 A C 2.389 179.906 177.584 -0.111 0.000 1.181 165 A CA 1.887 53.879 52.037 -0.075 0.000 0.627 165 A CB -1.225 17.742 19.000 -0.054 0.000 0.818 165 A HN 0.460 nan 8.150 nan 0.000 0.445 166 G N -0.984 107.720 108.800 -0.160 0.000 2.403 166 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 166 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 166 G C 1.715 176.464 174.900 -0.252 0.000 1.154 166 G CA 0.908 45.915 45.100 -0.156 0.000 0.784 166 G HN 0.563 nan 8.290 nan 0.000 0.538 167 R N -0.732 119.480 120.500 -0.481 0.000 2.115 167 R HA 0.048 4.388 4.340 -0.000 0.000 0.226 167 R C 0.076 175.967 176.300 -0.681 0.000 1.100 167 R CA 0.592 56.280 56.100 -0.687 0.000 0.980 167 R CB -0.099 29.520 30.300 -1.136 0.000 0.875 167 R HN 0.429 nan 8.270 nan 0.000 0.445 168 Y N 0.313 120.479 120.300 -0.223 0.000 2.562 168 Y HA 0.337 4.887 4.550 -0.000 0.000 0.363 168 Y C -1.766 174.043 175.900 -0.152 0.000 0.991 168 Y CA -2.330 55.623 58.100 -0.245 0.000 1.121 168 Y CB 1.505 39.698 38.460 -0.445 0.000 1.159 168 Y HN 0.107 nan 8.280 nan 0.000 0.651 169 P HA -0.200 nan 4.420 nan 0.000 0.218 169 P C 0.402 177.722 177.300 0.032 0.000 1.146 169 P CA 1.571 64.680 63.100 0.014 0.000 0.813 169 P CB 0.525 32.231 31.700 0.011 0.000 0.778 170 N N -0.586 118.154 118.700 0.067 0.000 2.325 170 N HA 0.101 4.841 4.740 -0.000 0.000 0.182 170 N C 0.930 176.461 175.510 0.035 0.000 1.088 170 N CA 0.043 53.132 53.050 0.064 0.000 0.879 170 N CB 0.261 38.815 38.487 0.112 0.000 0.983 170 N HN 0.271 nan 8.380 nan 0.000 0.471 171 I N 3.026 123.595 120.570 -0.002 0.000 2.533 171 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 171 I C -2.016 174.070 176.117 -0.052 0.000 1.109 171 I CA -1.511 59.753 61.300 -0.061 0.000 1.412 171 I CB 0.470 38.358 38.000 -0.187 0.000 1.396 171 I HN -0.293 nan 8.210 nan 0.000 0.543 172 P HA -0.032 nan 4.420 nan 0.000 0.265 172 P C 0.452 177.720 177.300 -0.053 0.000 1.193 172 P CA 0.060 63.135 63.100 -0.042 0.000 0.765 172 P CB 0.822 32.497 31.700 -0.040 0.000 0.823 173 A N 3.910 126.705 122.820 -0.042 0.000 1.927 173 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 173 A C 1.697 179.251 177.584 -0.051 0.000 1.185 173 A CA 2.540 54.550 52.037 -0.044 0.000 0.639 173 A CB -1.529 17.451 19.000 -0.034 0.000 0.820 173 A HN 0.713 nan 8.150 nan 0.000 0.451 174 D N 0.168 120.538 120.400 -0.049 0.000 2.123 174 D HA 0.008 4.648 4.640 -0.000 0.000 0.196 174 D C 1.780 178.037 176.300 -0.071 0.000 0.992 174 D CA 1.453 55.421 54.000 -0.053 0.000 0.833 174 D CB -0.421 40.351 40.800 -0.046 0.000 0.954 174 D HN 0.431 nan 8.370 nan 0.000 0.455 175 A N 0.437 123.206 122.820 -0.085 0.000 1.968 175 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 175 A C 2.221 179.730 177.584 -0.126 0.000 1.169 175 A CA 0.664 52.631 52.037 -0.118 0.000 0.638 175 A CB -0.485 18.434 19.000 -0.135 0.000 0.812 175 A HN 0.198 nan 8.150 nan 0.000 0.446 176 I N -0.323 120.184 120.570 -0.104 0.000 2.315 176 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 176 I C 2.502 178.576 176.117 -0.072 0.000 1.117 176 I CA 1.624 62.871 61.300 -0.089 0.000 1.404 176 I CB -1.053 36.908 38.000 -0.065 0.000 1.071 176 I HN 0.437 nan 8.210 nan 0.000 0.419 177 R N 1.175 121.635 120.500 -0.068 0.000 2.092 177 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 177 R C 2.331 178.597 176.300 -0.057 0.000 1.119 177 R CA 1.201 57.265 56.100 -0.060 0.000 0.970 177 R CB -0.181 30.087 30.300 -0.053 0.000 0.864 177 R HN 0.233 nan 8.270 nan 0.000 0.440 178 I N 0.417 120.943 120.570 -0.073 0.000 2.226 178 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 178 I C 2.354 178.430 176.117 -0.069 0.000 1.100 178 I CA 1.427 62.677 61.300 -0.083 0.000 1.374 178 I CB -0.180 37.750 38.000 -0.117 0.000 1.057 178 I HN 0.221 nan 8.210 nan 0.000 0.413 179 R N 0.428 120.887 120.500 -0.069 0.000 2.115 179 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 179 R C 2.392 178.744 176.300 0.087 0.000 1.111 179 R CA 1.248 57.334 56.100 -0.024 0.000 0.976 179 R CB -0.333 29.938 30.300 -0.048 0.000 0.870 179 R HN 0.355 nan 8.270 nan 0.000 0.445 180 A N 1.491 124.336 122.820 0.041 0.000 1.898 180 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 180 A C 1.778 179.405 177.584 0.072 0.000 1.181 180 A CA 1.191 53.241 52.037 0.022 0.000 0.620 180 A CB -0.175 18.769 19.000 -0.094 0.000 0.819 180 A HN 0.297 nan 8.150 nan 0.000 0.442 181 E N 0.164 120.380 120.200 0.027 0.000 2.285 181 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 181 E C 2.064 178.688 176.600 0.041 0.000 0.997 181 E CA 1.099 57.514 56.400 0.025 0.000 0.845 181 E CB -0.075 29.619 29.700 -0.009 0.000 0.782 181 E HN 0.759 nan 8.360 nan 0.000 0.491 182 S N -0.376 115.343 115.700 0.032 0.000 2.483 182 S HA 0.072 4.542 4.470 -0.000 0.000 0.221 182 S C 1.905 176.505 174.600 -0.000 0.000 1.030 182 S CA 0.294 58.493 58.200 -0.001 0.000 0.925 182 S CB 0.485 63.653 63.200 -0.052 0.000 0.795 182 S HN 0.203 nan 8.310 nan 0.000 0.511 183 G N -0.369 108.454 108.800 0.037 0.000 3.088 183 G HA2 0.413 4.373 3.960 -0.000 0.000 0.217 183 G HA3 0.413 4.373 3.960 -0.000 0.000 0.217 183 G C -0.289 174.389 174.900 -0.370 0.000 1.159 183 G CA -0.186 44.832 45.100 -0.137 0.000 0.760 183 G HN 0.441 nan 8.290 nan 0.000 0.550 184 Y N -0.295 120.007 120.300 0.004 0.000 2.598 184 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 184 Y C 0.134 176.046 175.900 0.021 0.000 1.038 184 Y CA -1.254 56.858 58.100 0.021 0.000 1.100 184 Y CB 1.647 40.118 38.460 0.018 0.000 1.281 184 Y HN 0.159 nan 8.280 nan 0.000 0.488 185 Q N 1.656 121.560 119.800 0.172 0.000 2.372 185 Q HA 0.601 4.941 4.340 -0.000 0.000 0.273 185 Q C -3.210 172.855 176.000 0.110 0.000 1.078 185 Q CA -2.490 53.375 55.803 0.103 0.000 0.806 185 Q CB 2.981 31.753 28.738 0.056 0.000 1.332 185 Q HN 0.236 nan 8.270 nan 0.000 0.435 186 P HA 0.139 nan 4.420 nan 0.000 0.280 186 P C -0.566 176.765 177.300 0.052 0.000 1.244 186 P CA -0.177 62.962 63.100 0.064 0.000 0.784 186 P CB 1.464 33.191 31.700 0.047 0.000 0.913 187 V N -0.319 119.624 119.914 0.049 0.000 3.112 187 V HA 0.517 4.637 4.120 -0.000 0.000 0.310 187 V C -0.790 175.319 176.094 0.026 0.000 1.364 187 V CA -1.066 61.255 62.300 0.035 0.000 1.058 187 V CB 1.234 33.078 31.823 0.035 0.000 1.079 187 V HN 0.161 nan 8.190 nan 0.000 0.463 188 D N 0.993 121.403 120.400 0.016 0.000 2.434 188 D HA 0.505 5.145 4.640 -0.000 0.000 0.252 188 D C 1.121 177.424 176.300 0.006 0.000 1.185 188 D CA 2.115 56.120 54.000 0.009 0.000 0.886 188 D CB 0.672 41.474 40.800 0.003 0.000 1.148 188 D HN 1.521 nan 8.370 nan 0.000 0.483 189 G N 1.230 110.034 108.800 0.006 0.000 2.232 189 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.226 189 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.226 189 G C 0.790 175.697 174.900 0.012 0.000 0.996 189 G CA 0.154 45.255 45.100 0.001 0.000 0.626 189 G HN 1.189 nan 8.290 nan 0.000 0.509 190 G N -0.962 107.853 108.800 0.026 0.000 2.061 190 G HA2 0.417 4.377 3.960 -0.000 0.000 0.059 190 G HA3 0.417 4.377 3.960 -0.000 0.000 0.059 190 G C -1.498 173.446 174.900 0.073 0.000 1.013 190 G CA 0.098 45.225 45.100 0.044 0.000 1.185 190 G HN 1.114 nan 8.290 nan 0.000 0.410 191 L N 0.965 122.257 121.223 0.115 0.000 2.346 191 L HA 0.933 5.273 4.340 -0.000 0.000 0.274 191 L C 0.369 177.414 176.870 0.291 0.000 1.007 191 L CA -0.622 54.329 54.840 0.184 0.000 0.818 191 L CB 1.718 43.864 42.059 0.144 0.000 1.284 191 L HN 0.737 nan 8.230 nan 0.000 0.424 192 R N 1.903 122.596 120.500 0.322 0.000 2.698 192 R HA 0.582 4.922 4.340 -0.000 0.000 0.275 192 R C -2.622 173.834 176.300 0.260 0.000 1.001 192 R CA -1.822 54.463 56.100 0.309 0.000 0.896 192 R CB 2.495 32.870 30.300 0.125 0.000 1.218 192 R HN 0.308 nan 8.270 nan 0.000 0.462 193 P HA -0.005 nan 4.420 nan 0.000 0.266 193 P C 0.216 177.412 177.300 -0.173 0.000 1.195 193 P CA 0.232 63.145 63.100 -0.311 0.000 0.768 193 P CB 0.577 32.152 31.700 -0.208 0.000 0.838 194 L N 2.070 123.161 121.223 -0.219 0.000 2.072 194 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 194 L C 1.310 178.123 176.870 -0.095 0.000 1.079 194 L CA 0.725 55.502 54.840 -0.105 0.000 0.752 194 L CB -0.675 41.334 42.059 -0.084 0.000 0.906 194 L HN 0.416 nan 8.230 nan 0.000 0.436 195 A N 0.122 122.861 122.820 -0.135 0.000 2.561 195 A HA 0.019 4.339 4.320 -0.000 0.000 0.234 195 A C 0.610 178.111 177.584 -0.137 0.000 1.055 195 A CA 0.341 52.284 52.037 -0.156 0.000 0.756 195 A CB 0.075 18.948 19.000 -0.211 0.000 0.986 195 A HN 0.210 nan 8.150 nan 0.000 0.505 196 S N 1.772 117.381 115.700 -0.150 0.000 2.465 196 S HA 0.227 4.697 4.470 -0.000 0.000 0.280 196 S C 1.533 176.037 174.600 -0.160 0.000 1.232 196 S CA -0.071 58.055 58.200 -0.123 0.000 1.066 196 S CB 0.070 63.208 63.200 -0.104 0.000 0.929 196 S HN 1.381 nan 8.310 nan 0.000 0.494 197 S N 5.201 120.838 115.700 -0.105 0.000 2.399 197 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 197 S C 2.044 176.580 174.600 -0.107 0.000 1.022 197 S CA 0.838 58.983 58.200 -0.091 0.000 0.983 197 S CB -0.776 62.393 63.200 -0.052 0.000 0.803 197 S HN 0.947 nan 8.310 nan 0.000 0.480 198 A N 2.405 125.163 122.820 -0.103 0.000 1.930 198 A HA 0.481 4.801 4.320 -0.000 0.000 0.217 198 A C 1.604 179.063 177.584 -0.208 0.000 1.175 198 A CA 0.984 52.962 52.037 -0.098 0.000 0.627 198 A CB -1.289 17.683 19.000 -0.046 0.000 0.815 198 A HN 0.861 nan 8.150 nan 0.000 0.443 202 Q N 0.323 120.101 119.800 -0.036 0.000 2.084 202 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 202 Q C 1.865 177.920 176.000 0.093 0.000 0.978 202 Q CA 2.115 57.938 55.803 0.033 0.000 0.844 202 Q CB -0.248 28.529 28.738 0.065 0.000 0.898 202 Q HN 0.704 nan 8.270 nan 0.000 0.426 203 T N 0.871 115.467 114.554 0.069 0.000 2.737 203 T HA -0.146 4.204 4.350 -0.000 0.000 0.265 203 T C 1.931 176.707 174.700 0.127 0.000 1.038 203 T CA 1.189 63.404 62.100 0.192 0.000 1.144 203 T CB -0.336 68.673 68.868 0.236 0.000 0.866 203 T HN 0.402 nan 8.240 nan 0.000 0.434 204 A N 1.885 124.756 122.820 0.085 0.000 1.892 204 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 204 A C 2.302 179.935 177.584 0.081 0.000 1.188 204 A CA 1.951 54.036 52.037 0.081 0.000 0.631 204 A CB -0.652 18.386 19.000 0.064 0.000 0.822 204 A HN 0.414 nan 8.150 nan 0.000 0.447 205 R N -0.582 119.962 120.500 0.073 0.000 2.120 205 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 205 R C 2.167 178.517 176.300 0.083 0.000 1.123 205 R CA 1.436 57.577 56.100 0.069 0.000 0.975 205 R CB -0.616 29.719 30.300 0.059 0.000 0.866 205 R HN 0.480 nan 8.270 nan 0.000 0.446 206 G N 0.802 109.665 108.800 0.104 0.000 2.443 206 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 206 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 206 G C 1.395 176.355 174.900 0.099 0.000 1.131 206 G CA 0.149 45.316 45.100 0.112 0.000 0.775 206 G HN 0.247 nan 8.290 nan 0.000 0.547 207 L N -0.276 121.008 121.223 0.102 0.000 2.456 207 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 207 L C 2.800 179.792 176.870 0.204 0.000 1.148 207 L CA 0.352 55.278 54.840 0.143 0.000 0.825 207 L CB -0.112 42.054 42.059 0.178 0.000 0.937 207 L HN 0.176 nan 8.230 nan 0.000 0.450 208 R N -0.185 120.390 120.500 0.125 0.000 2.275 208 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 208 R C 1.147 177.492 176.300 0.074 0.000 0.989 208 R CA 0.187 56.342 56.100 0.091 0.000 1.016 208 R CB -0.052 30.285 30.300 0.061 0.000 0.918 208 R HN 0.332 nan 8.270 nan 0.000 0.473 209 S N 1.129 116.877 115.700 0.081 0.000 2.568 209 S HA -0.068 4.402 4.470 -0.000 0.000 0.282 209 S C -0.052 174.577 174.600 0.049 0.000 1.338 209 S CA -0.824 57.412 58.200 0.059 0.000 1.045 209 S CB 0.981 64.217 63.200 0.059 0.000 0.873 209 S HN 0.087 nan 8.310 nan 0.000 0.516 210 D N 0.764 121.175 120.400 0.019 0.000 2.434 210 D HA 0.071 4.711 4.640 -0.000 0.000 0.252 210 D C 0.329 176.626 176.300 -0.005 0.000 1.185 210 D CA -0.207 53.783 54.000 -0.016 0.000 0.886 210 D CB 0.395 41.181 40.800 -0.022 0.000 1.148 210 D HN 0.476 nan 8.370 nan 0.000 0.483 211 L N 4.827 126.032 121.223 -0.030 0.000 2.640 211 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 211 L C 1.611 178.482 176.870 0.002 0.000 1.123 211 L CA 0.337 55.197 54.840 0.034 0.000 0.900 211 L CB 0.235 42.365 42.059 0.119 0.000 1.146 211 L HN 0.450 nan 8.230 nan 0.000 0.484 212 V N 1.176 121.011 119.914 -0.132 0.000 2.287 212 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 212 V C -0.173 175.932 176.094 0.018 0.000 1.053 212 V CA 2.243 64.464 62.300 -0.131 0.000 1.027 212 V CB -1.444 30.269 31.823 -0.183 0.000 0.646 212 V HN 0.354 nan 8.190 nan 0.000 0.447 213 P HA -0.189 nan 4.420 nan 0.000 0.215 213 P C 1.711 179.041 177.300 0.049 0.000 1.157 213 P CA 2.145 65.264 63.100 0.031 0.000 0.874 213 P CB -0.170 31.540 31.700 0.017 0.000 0.790 214 A N -1.849 121.012 122.820 0.068 0.000 1.902 214 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 214 A C 2.108 179.710 177.584 0.030 0.000 1.181 214 A CA 1.512 53.575 52.037 0.044 0.000 0.623 214 A CB -1.872 17.161 19.000 0.054 0.000 0.818 214 A HN 0.134 nan 8.150 nan 0.000 0.443 215 Y N -0.556 119.740 120.300 -0.007 0.000 2.263 215 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 215 Y C 2.581 178.488 175.900 0.012 0.000 1.130 215 Y CA 1.657 59.761 58.100 0.005 0.000 1.179 215 Y CB -0.208 38.255 38.460 0.005 0.000 0.998 215 Y HN 0.295 nan 8.280 nan 0.000 0.532 216 R N 0.346 120.939 120.500 0.156 0.000 2.096 216 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 216 R C 0.714 177.046 176.300 0.053 0.000 1.127 216 R CA 1.998 58.156 56.100 0.096 0.000 0.968 216 R CB -0.124 30.221 30.300 0.074 0.000 0.861 216 R HN 0.285 nan 8.270 nan 0.000 0.440 217 D N 0.114 120.532 120.400 0.031 0.000 2.360 217 D HA -0.001 4.639 4.640 -0.000 0.000 0.210 217 D C 0.177 176.471 176.300 -0.010 0.000 1.047 217 D CA 0.049 54.054 54.000 0.008 0.000 0.854 217 D CB 0.330 41.130 40.800 -0.001 0.000 0.936 217 D HN 0.010 nan 8.370 nan 0.000 0.514 218 V N 2.712 122.609 119.914 -0.028 0.000 2.493 218 V HA -0.015 4.105 4.120 -0.000 0.000 0.292 218 V C 1.574 177.653 176.094 -0.026 0.000 1.016 218 V CA 1.109 63.380 62.300 -0.050 0.000 1.097 218 V CB 0.980 32.732 31.823 -0.117 0.000 0.947 218 V HN 0.252 nan 8.190 nan 0.000 0.479 219 T N 3.784 118.327 114.554 -0.017 0.000 3.044 219 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 219 T C 0.637 175.336 174.700 -0.002 0.000 1.081 219 T CA -0.203 61.894 62.100 -0.005 0.000 1.040 219 T CB 0.126 68.993 68.868 -0.002 0.000 0.962 219 T HN 0.529 nan 8.240 nan 0.000 0.506 220 K N 2.286 122.680 120.400 -0.009 0.000 2.090 220 K HA 0.524 4.844 4.320 -0.000 0.000 0.249 220 K C -2.889 173.718 176.600 0.012 0.000 0.995 220 K CA -3.038 53.245 56.287 -0.007 0.000 0.914 220 K CB 0.103 32.592 32.500 -0.019 0.000 1.057 220 K HN 0.056 nan 8.250 nan 0.000 0.462 221 P HA 0.090 nan 4.420 nan 0.000 0.268 221 P C -0.876 176.565 177.300 0.235 0.000 1.204 221 P CA -0.145 63.035 63.100 0.134 0.000 0.768 221 P CB 0.510 32.253 31.700 0.072 0.000 0.842 222 V N 4.534 124.571 119.914 0.206 0.000 2.569 222 V HA 0.254 4.374 4.120 -0.000 0.000 0.301 222 V C -0.472 175.537 176.094 -0.142 0.000 1.044 222 V CA -0.676 61.652 62.300 0.046 0.000 0.874 222 V CB 1.922 33.695 31.823 -0.083 0.000 1.002 222 V HN 0.332 nan 8.190 nan 0.000 0.424 223 L N 6.626 127.537 121.223 -0.520 0.000 2.255 223 L HA 0.590 4.930 4.340 -0.000 0.000 0.289 223 L C -0.297 176.394 176.870 -0.298 0.000 1.046 223 L CA 0.289 54.704 54.840 -0.708 0.000 0.816 223 L CB 0.680 41.887 42.059 -1.421 0.000 1.197 223 L HN 0.540 nan 8.230 nan 0.000 0.427 224 I N 5.969 126.458 120.570 -0.135 0.000 2.396 224 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 224 I C -0.531 175.560 176.117 -0.044 0.000 1.056 224 I CA -0.399 60.893 61.300 -0.013 0.000 1.365 224 I CB 1.042 39.079 38.000 0.062 0.000 1.407 224 I HN 0.275 nan 8.210 nan 0.000 0.509 225 V N 7.479 127.381 119.914 -0.020 0.000 2.378 225 V HA 0.464 4.584 4.120 -0.000 0.000 0.288 225 V C -0.011 176.088 176.094 0.009 0.000 1.016 225 V CA -0.682 61.604 62.300 -0.022 0.000 0.840 225 V CB 1.652 33.454 31.823 -0.034 0.000 0.994 225 V HN 0.711 nan 8.190 nan 0.000 0.431 226 R N 3.124 123.625 120.500 0.002 0.000 2.670 226 R HA 0.722 5.062 4.340 -0.000 0.000 0.289 226 R C 0.091 176.393 176.300 0.003 0.000 0.965 226 R CA -0.456 55.650 56.100 0.010 0.000 0.899 226 R CB 1.978 32.281 30.300 0.004 0.000 1.173 226 R HN 0.841 nan 8.270 nan 0.000 0.456 227 G N 1.811 110.616 108.800 0.009 0.000 2.355 227 G HA2 0.032 3.992 3.960 -0.000 0.000 0.276 227 G HA3 0.032 3.992 3.960 -0.000 0.000 0.276 227 G C 0.536 175.442 174.900 0.011 0.000 1.198 227 G CA -0.309 44.795 45.100 0.007 0.000 0.876 227 G HN 0.933 nan 8.290 nan 0.000 0.478 228 E N 1.802 122.007 120.200 0.008 0.000 2.113 228 E HA -0.279 4.071 4.350 -0.000 0.000 0.210 228 E C 2.011 178.617 176.600 0.010 0.000 1.040 228 E CA 2.452 58.856 56.400 0.007 0.000 0.847 228 E CB -0.085 29.620 29.700 0.008 0.000 0.755 228 E HN 0.455 nan 8.360 nan 0.000 0.459 229 S N -0.385 115.326 115.700 0.019 0.000 2.537 229 S HA 0.275 4.745 4.470 -0.000 0.000 0.246 229 S C 0.157 174.775 174.600 0.031 0.000 1.036 229 S CA -0.123 58.091 58.200 0.023 0.000 1.041 229 S CB 0.250 63.468 63.200 0.029 0.000 0.799 229 S HN 0.261 nan 8.310 nan 0.000 0.456 230 S N 1.388 117.105 115.700 0.029 0.000 2.549 230 S HA 0.196 4.666 4.470 -0.000 0.000 0.286 230 S C 0.962 175.566 174.600 0.006 0.000 1.314 230 S CA -0.316 57.907 58.200 0.039 0.000 1.062 230 S CB 0.488 63.723 63.200 0.058 0.000 0.865 230 S HN 0.559 nan 8.310 nan 0.000 0.498 231 K N 3.163 123.559 120.400 -0.007 0.000 2.379 231 K HA 0.095 4.415 4.320 -0.000 0.000 0.194 231 K C 1.288 177.829 176.600 -0.099 0.000 1.031 231 K CA 0.151 56.416 56.287 -0.037 0.000 1.037 231 K CB -0.027 32.467 32.500 -0.009 0.000 0.824 231 K HN 0.541 nan 8.250 nan 0.000 0.516 232 L N 0.352 121.471 121.223 -0.173 0.000 2.221 232 L HA 0.094 4.434 4.340 -0.000 0.000 0.202 232 L C 0.290 177.038 176.870 -0.203 0.000 1.074 232 L CA 0.931 55.617 54.840 -0.258 0.000 0.795 232 L CB 0.742 42.479 42.059 -0.536 0.000 0.960 232 L HN -0.281 nan 8.230 nan 0.000 0.458 233 V N 1.593 121.430 119.914 -0.128 0.000 2.313 233 V HA 0.370 4.490 4.120 -0.000 0.000 0.278 233 V C 0.238 176.292 176.094 -0.068 0.000 1.017 233 V CA -0.330 61.902 62.300 -0.114 0.000 0.823 233 V CB 0.644 32.423 31.823 -0.072 0.000 1.010 233 V HN 0.433 nan 8.190 nan 0.000 0.443 234 S N 4.256 119.913 115.700 -0.072 0.000 2.614 234 S HA 0.520 4.990 4.470 -0.000 0.000 0.265 234 S C 1.460 176.033 174.600 -0.045 0.000 1.303 234 S CA 0.076 58.246 58.200 -0.051 0.000 1.000 234 S CB 1.634 64.803 63.200 -0.051 0.000 0.935 234 S HN 0.918 nan 8.310 nan 0.000 0.551 235 A N 1.148 123.946 122.820 -0.037 0.000 1.972 235 A HA 0.186 4.506 4.320 -0.000 0.000 0.219 235 A C 2.295 179.851 177.584 -0.047 0.000 1.169 235 A CA 1.551 53.567 52.037 -0.035 0.000 0.635 235 A CB -1.535 17.448 19.000 -0.028 0.000 0.810 235 A HN 1.264 nan 8.150 nan 0.000 0.446 236 A N -0.215 122.573 122.820 -0.054 0.000 1.929 236 A HA 0.253 4.573 4.320 -0.000 0.000 0.216 236 A C 2.450 179.980 177.584 -0.091 0.000 1.176 236 A CA 1.722 53.716 52.037 -0.072 0.000 0.628 236 A CB -0.839 18.121 19.000 -0.067 0.000 0.816 236 A HN 0.959 nan 8.150 nan 0.000 0.444 237 A N -0.497 122.282 122.820 -0.068 0.000 1.930 237 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 237 A C 2.104 179.664 177.584 -0.039 0.000 1.175 237 A CA 1.625 53.637 52.037 -0.042 0.000 0.627 237 A CB -0.524 18.452 19.000 -0.041 0.000 0.815 237 A HN 0.656 nan 8.150 nan 0.000 0.443 238 L N -0.209 120.984 121.223 -0.051 0.000 2.027 238 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 238 L C 2.628 179.469 176.870 -0.048 0.000 1.074 238 L CA 2.156 56.971 54.840 -0.042 0.000 0.745 238 L CB -0.899 41.141 42.059 -0.033 0.000 0.898 238 L HN 0.312 nan 8.230 nan 0.000 0.433 239 A N -0.350 122.431 122.820 -0.065 0.000 1.917 239 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 239 A C 2.319 179.835 177.584 -0.114 0.000 1.182 239 A CA 2.223 54.215 52.037 -0.075 0.000 0.633 239 A CB -0.573 18.381 19.000 -0.076 0.000 0.819 239 A HN 0.560 nan 8.150 nan 0.000 0.448 240 K N -1.102 119.181 120.400 -0.196 0.000 2.155 240 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 240 K C 2.032 178.502 176.600 -0.215 0.000 1.052 240 K CA 1.551 57.610 56.287 -0.380 0.000 0.948 240 K CB -0.311 31.678 32.500 -0.851 0.000 0.728 240 K HN 0.460 nan 8.250 nan 0.000 0.448 241 T N 0.660 115.202 114.554 -0.021 0.000 2.777 241 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 241 T C 2.014 176.748 174.700 0.057 0.000 1.040 241 T CA 1.375 63.532 62.100 0.096 0.000 1.141 241 T CB -0.122 68.734 68.868 -0.020 0.000 0.868 241 T HN 0.107 nan 8.240 nan 0.000 0.444 242 S N 0.714 116.423 115.700 0.015 0.000 2.423 242 S HA 0.002 4.471 4.470 -0.000 0.000 0.231 242 S C 2.196 176.808 174.600 0.019 0.000 1.014 242 S CA 0.547 58.761 58.200 0.023 0.000 0.965 242 S CB -0.098 63.105 63.200 0.005 0.000 0.785 242 S HN 0.307 nan 8.310 nan 0.000 0.495 243 R N 0.729 121.225 120.500 -0.008 0.000 2.075 243 R HA 0.056 4.396 4.340 -0.000 0.000 0.232 243 R C 2.235 178.551 176.300 0.026 0.000 1.126 243 R CA 0.738 56.831 56.100 -0.011 0.000 0.963 243 R CB -1.052 29.214 30.300 -0.057 0.000 0.858 243 R HN 0.353 nan 8.270 nan 0.000 0.435 244 L N 0.709 121.969 121.223 0.062 0.000 2.046 244 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 244 L C 0.478 177.409 176.870 0.102 0.000 1.077 244 L CA 1.828 56.736 54.840 0.112 0.000 0.747 244 L CB 0.136 42.316 42.059 0.201 0.000 0.896 244 L HN -0.064 nan 8.230 nan 0.000 0.432 245 R N -0.418 120.146 120.500 0.106 0.000 2.644 245 R HA 0.288 4.628 4.340 -0.000 0.000 0.271 245 R C -1.981 174.366 176.300 0.078 0.000 1.687 245 R CA -1.588 54.574 56.100 0.102 0.000 1.655 245 R CB 0.337 30.728 30.300 0.151 0.000 1.285 245 R HN 0.173 nan 8.270 nan 0.000 0.643 246 P HA -0.154 nan 4.420 nan 0.000 0.225 246 P C 0.509 177.835 177.300 0.043 0.000 1.148 246 P CA 1.079 64.203 63.100 0.041 0.000 0.779 246 P CB 0.351 32.068 31.700 0.028 0.000 0.780 247 D N -0.131 120.299 120.400 0.050 0.000 2.234 247 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 247 D C 0.856 177.192 176.300 0.060 0.000 0.962 247 D CA 0.161 54.191 54.000 0.050 0.000 0.855 247 D CB -0.533 40.296 40.800 0.048 0.000 0.951 247 D HN 0.225 nan 8.370 nan 0.000 0.500 248 L N 3.165 124.428 121.223 0.068 0.000 2.418 248 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 248 L C -1.887 175.011 176.870 0.047 0.000 1.135 248 L CA -1.669 53.212 54.840 0.069 0.000 0.870 248 L CB 0.416 42.526 42.059 0.086 0.000 1.154 248 L HN -0.101 nan 8.230 nan 0.000 0.462 249 P HA 0.081 nan 4.420 nan 0.000 0.268 249 P C -0.742 176.536 177.300 -0.036 0.000 1.205 249 P CA -0.097 63.010 63.100 0.011 0.000 0.771 249 P CB 1.396 33.120 31.700 0.040 0.000 0.858 250 V N 3.458 123.359 119.914 -0.022 0.000 2.769 250 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 250 V C 0.147 176.222 176.094 -0.032 0.000 1.061 250 V CA -0.726 61.557 62.300 -0.028 0.000 0.931 250 V CB 2.425 34.244 31.823 -0.006 0.000 1.010 250 V HN 0.310 nan 8.190 nan 0.000 0.433 251 V N 4.036 123.927 119.914 -0.039 0.000 2.569 251 V HA 0.481 4.601 4.120 -0.000 0.000 0.301 251 V C -0.705 175.377 176.094 -0.020 0.000 1.044 251 V CA -0.514 61.768 62.300 -0.030 0.000 0.874 251 V CB 2.203 33.999 31.823 -0.045 0.000 1.002 251 V HN 0.598 nan 8.190 nan 0.000 0.424 252 V N 5.745 125.652 119.914 -0.012 0.000 2.378 252 V HA 0.411 4.531 4.120 -0.000 0.000 0.288 252 V C -0.141 175.950 176.094 -0.005 0.000 1.016 252 V CA -0.639 61.656 62.300 -0.007 0.000 0.840 252 V CB 2.002 33.822 31.823 -0.006 0.000 0.994 252 V HN 0.605 nan 8.190 nan 0.000 0.431 253 V N 8.241 128.152 119.914 -0.005 0.000 2.368 253 V HA 0.273 4.393 4.120 -0.000 0.000 0.266 253 V C -2.197 173.898 176.094 0.002 0.000 1.045 253 V CA -1.835 60.464 62.300 -0.003 0.000 0.899 253 V CB 1.223 33.042 31.823 -0.007 0.000 1.006 253 V HN 0.724 nan 8.190 nan 0.000 0.470 254 P HA 0.246 nan 4.420 nan 0.000 0.268 254 P C 1.030 178.335 177.300 0.009 0.000 1.204 254 P CA 1.012 64.116 63.100 0.006 0.000 0.768 254 P CB 0.810 32.513 31.700 0.005 0.000 0.842 255 G N 1.564 110.372 108.800 0.013 0.000 2.184 255 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.264 255 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.264 255 G C 0.345 175.259 174.900 0.024 0.000 0.975 255 G CA 0.123 45.233 45.100 0.017 0.000 0.642 255 G HN 0.867 nan 8.290 nan 0.000 0.536 256 A N 0.229 123.063 122.820 0.022 0.000 2.312 256 A HA 0.722 5.042 4.320 -0.000 0.000 0.328 256 A C 0.467 178.075 177.584 0.040 0.000 1.158 256 A CA 0.431 52.486 52.037 0.029 0.000 0.821 256 A CB 0.971 19.977 19.000 0.010 0.000 1.170 256 A HN 0.538 nan 8.150 nan 0.000 0.490 257 D N 0.053 120.495 120.400 0.069 0.000 2.415 257 D HA 0.094 4.734 4.640 -0.000 0.000 0.265 257 D C 1.061 177.384 176.300 0.038 0.000 1.206 257 D CA 0.291 54.338 54.000 0.079 0.000 1.113 257 D CB -0.525 40.363 40.800 0.147 0.000 1.192 257 D HN 0.568 nan 8.370 nan 0.000 0.586 258 H N -1.384 117.598 119.070 -0.147 0.000 2.387 258 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 258 H C 0.134 175.269 175.328 -0.321 0.000 1.090 258 H CA 1.238 57.093 56.048 -0.322 0.000 1.332 258 H CB -0.474 28.940 29.762 -0.580 0.000 1.386 258 H HN 0.284 nan 8.280 nan 0.000 0.516 259 Y N 0.801 121.126 120.300 0.042 0.000 2.851 259 Y HA 0.131 4.681 4.550 -0.000 0.000 0.369 259 Y C 1.565 177.345 175.900 -0.200 0.000 1.226 259 Y CA -0.289 57.741 58.100 -0.115 0.000 1.949 259 Y CB -0.545 37.888 38.460 -0.045 0.000 2.059 259 Y HN 0.007 nan 8.280 nan 0.000 0.420 260 V N 0.869 120.657 119.914 -0.210 0.000 2.231 260 V HA -0.409 3.711 4.120 -0.000 0.000 0.248 260 V C 1.936 177.953 176.094 -0.128 0.000 1.054 260 V CA 2.587 64.806 62.300 -0.135 0.000 1.015 260 V CB -0.651 31.101 31.823 -0.118 0.000 0.638 260 V HN 0.791 nan 8.190 nan 0.000 0.444 261 N N 0.274 118.849 118.700 -0.209 0.000 2.364 261 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 261 N C 1.602 177.048 175.510 -0.107 0.000 1.022 261 N CA 1.575 54.554 53.050 -0.118 0.000 0.883 261 N CB -0.272 38.177 38.487 -0.063 0.000 0.965 261 N HN 0.617 nan 8.380 nan 0.000 0.438 262 E N -0.386 119.735 120.200 -0.132 0.000 2.307 262 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 262 E C 1.417 177.984 176.600 -0.056 0.000 0.975 262 E CA 0.121 56.458 56.400 -0.105 0.000 0.878 262 E CB 0.445 30.063 29.700 -0.138 0.000 0.845 262 E HN 0.208 nan 8.360 nan 0.000 0.488 263 V N 0.144 120.044 119.914 -0.025 0.000 2.599 263 V HA -0.006 4.114 4.120 -0.000 0.000 0.245 263 V C 0.777 176.866 176.094 -0.007 0.000 1.046 263 V CA 0.956 63.256 62.300 0.000 0.000 1.065 263 V CB 0.604 32.450 31.823 0.039 0.000 0.703 263 V HN -0.007 nan 8.190 nan 0.000 0.464 264 S N 0.875 116.566 115.700 -0.015 0.000 2.062 264 S HA 0.276 4.746 4.470 -0.000 0.000 0.163 264 S C -1.646 172.948 174.600 -0.011 0.000 1.612 264 S CA -0.731 57.464 58.200 -0.009 0.000 1.251 264 S CB 1.083 64.279 63.200 -0.006 0.000 1.174 264 S HN 0.369 nan 8.310 nan 0.000 0.428 265 P HA -0.161 nan 4.420 nan 0.000 0.216 265 P C 1.080 178.386 177.300 0.009 0.000 1.150 265 P CA 1.346 64.444 63.100 -0.003 0.000 0.837 265 P CB 0.349 32.043 31.700 -0.010 0.000 0.786 266 E N 0.292 120.496 120.200 0.008 0.000 2.017 266 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 266 E C 2.380 178.989 176.600 0.016 0.000 0.997 266 E CA 0.919 57.327 56.400 0.013 0.000 0.804 266 E CB -1.040 28.666 29.700 0.010 0.000 0.757 266 E HN 0.352 nan 8.360 nan 0.000 0.448 267 I N 1.128 121.705 120.570 0.011 0.000 2.264 267 I HA -0.257 3.913 4.170 -0.000 0.000 0.248 267 I C 2.314 178.438 176.117 0.012 0.000 1.111 267 I CA 1.268 62.574 61.300 0.011 0.000 1.382 267 I CB -0.496 37.507 38.000 0.005 0.000 1.060 267 I HN 0.088 nan 8.210 nan 0.000 0.418 268 T N 1.361 115.921 114.554 0.010 0.000 2.674 268 T HA -0.200 4.150 4.350 -0.000 0.000 0.265 268 T C 1.890 176.610 174.700 0.032 0.000 1.039 268 T CA 1.544 63.652 62.100 0.015 0.000 1.150 268 T CB -0.395 68.482 68.868 0.015 0.000 0.864 268 T HN 0.211 nan 8.240 nan 0.000 0.427 269 L N 1.210 122.458 121.223 0.041 0.000 2.042 269 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 269 L C 2.232 179.131 176.870 0.049 0.000 1.076 269 L CA 1.890 56.761 54.840 0.053 0.000 0.749 269 L CB -0.505 41.584 42.059 0.050 0.000 0.893 269 L HN -0.046 nan 8.230 nan 0.000 0.432 270 K N -0.202 120.222 120.400 0.040 0.000 2.057 270 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 270 K C 2.074 178.702 176.600 0.047 0.000 1.050 270 K CA 1.318 57.631 56.287 0.042 0.000 0.935 270 K CB -0.523 31.997 32.500 0.033 0.000 0.715 270 K HN 0.499 nan 8.250 nan 0.000 0.439 271 A N 0.995 123.836 122.820 0.035 0.000 1.933 271 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 271 A C 2.264 179.882 177.584 0.057 0.000 1.175 271 A CA 1.171 53.226 52.037 0.029 0.000 0.628 271 A CB -0.434 18.563 19.000 -0.005 0.000 0.814 271 A HN 0.247 nan 8.150 nan 0.000 0.444 272 I N 0.149 120.752 120.570 0.056 0.000 2.163 272 I HA -0.229 3.941 4.170 -0.000 0.000 0.240 272 I C 2.933 179.119 176.117 0.115 0.000 1.081 272 I CA 1.843 63.193 61.300 0.083 0.000 1.353 272 I CB -0.630 37.392 38.000 0.037 0.000 1.054 272 I HN 0.543 nan 8.210 nan 0.000 0.407 273 T N -1.064 113.541 114.554 0.085 0.000 2.746 273 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 273 T C 1.723 176.484 174.700 0.101 0.000 1.039 273 T CA 1.447 63.602 62.100 0.091 0.000 1.142 273 T CB -0.556 68.364 68.868 0.085 0.000 0.866 273 T HN 0.206 nan 8.240 nan 0.000 0.444 274 N N 0.744 119.508 118.700 0.106 0.000 2.166 274 N HA -0.004 4.736 4.740 -0.000 0.000 0.186 274 N C 1.424 177.027 175.510 0.155 0.000 1.019 274 N CA 1.136 54.251 53.050 0.108 0.000 0.856 274 N CB -0.631 37.913 38.487 0.096 0.000 0.993 274 N HN 0.593 nan 8.380 nan 0.000 0.426 275 F N 2.001 121.952 119.950 0.001 0.000 2.060 275 F HA -0.075 4.452 4.527 -0.000 0.000 0.295 275 F C 2.232 178.029 175.800 -0.005 0.000 1.120 275 F CA 1.029 59.024 58.000 -0.008 0.000 1.205 275 F CB -0.075 38.910 39.000 -0.024 0.000 0.986 275 F HN -0.049 nan 8.300 nan 0.000 0.470 276 I N -1.929 118.590 120.570 -0.086 0.000 2.439 276 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 276 I C 0.831 176.911 176.117 -0.062 0.000 1.139 276 I CA 1.324 62.511 61.300 -0.188 0.000 1.438 276 I CB -0.708 37.245 38.000 -0.077 0.000 1.085 276 I HN 0.023 nan 8.210 nan 0.000 0.427 277 D N 2.326 122.735 120.400 0.014 0.000 2.328 277 D HA 0.296 4.936 4.640 -0.000 0.000 0.226 277 D C 1.173 177.477 176.300 0.007 0.000 1.066 277 D CA 0.322 54.343 54.000 0.034 0.000 0.861 277 D CB 0.340 41.180 40.800 0.066 0.000 0.912 277 D HN 0.486 nan 8.370 nan 0.000 0.521 278 A N 0.000 122.808 122.820 -0.020 0.000 2.254 278 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 278 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 278 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486