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 1h1n_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKVFQWFGSN ESGAEFGSQN LPGVEGKDYI WPDPNTIDTL ISKGMNIFRV DATA SEQUENCE PFMMERLVPN SMTGSPDPNY LADLIATVNA ITQKGAYAVV DPHNYGRYYN DATA SEQUENCE SIISSPSDFE TFWKTVASQF ASNPLVIFDT DNEYHDMDQT LVLNLNQAAI DATA SEQUENCE DGIRSAGATS QYIFVEGNSW TGAWTWTNVN DNMKSLTDPS DKIIYEMHQY DATA SEQUENCE LDSDGSGTSA TcVSSTIGQE RITSATQWLR ANGKKGIIGE FAGGADNVcE DATA SEQUENCE TAITGMLDYM AQNTDVWTGA IWWAAGPWWG DYIFSMEPDN GIAYQQILPI DATA SEQUENCE LTPYL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 K N 0.242 120.640 120.400 -0.003 0.000 2.295 2 K HA 0.488 4.809 4.320 0.000 0.000 0.270 2 K C 0.191 176.769 176.600 -0.037 0.000 1.011 2 K CA -0.230 56.066 56.287 0.014 0.000 0.953 2 K CB 0.971 33.513 32.500 0.069 0.000 0.956 2 K HN 0.331 nan 8.250 nan 0.000 0.477 3 V N 1.618 121.491 119.914 -0.068 0.000 2.599 3 V HA 0.036 4.156 4.120 0.000 0.000 0.245 3 V C 0.192 176.037 176.094 -0.415 0.000 1.046 3 V CA 0.857 62.984 62.300 -0.288 0.000 1.065 3 V CB -0.565 31.015 31.823 -0.406 0.000 0.703 3 V HN 0.617 nan 8.190 nan 0.000 0.464 4 F N -0.818 119.189 119.950 0.095 0.000 2.556 4 F HA 0.397 4.925 4.527 0.001 0.000 0.327 4 F C 1.306 177.093 175.800 -0.021 0.000 1.059 4 F CA -0.734 57.306 58.000 0.067 0.000 0.953 4 F CB 1.337 40.431 39.000 0.157 0.000 1.227 4 F HN -0.240 nan 8.300 nan 0.000 0.478 5 Q N 0.998 120.823 119.800 0.042 0.000 2.077 5 Q HA -0.134 4.207 4.340 0.000 0.000 0.206 5 Q C -0.642 175.151 176.000 -0.345 0.000 0.989 5 Q CA 1.691 57.284 55.803 -0.349 0.000 0.853 5 Q CB 0.181 28.465 28.738 -0.757 0.000 0.907 5 Q HN 0.516 nan 8.270 nan 0.000 0.418 6 W N -0.825 120.537 121.300 0.103 0.000 2.998 6 W HA 0.499 5.160 4.660 0.001 0.000 0.335 6 W C -1.421 175.179 176.519 0.135 0.000 1.110 6 W CA -0.939 56.441 57.345 0.060 0.000 1.230 6 W CB 0.958 30.379 29.460 -0.066 0.000 1.405 6 W HN 0.010 nan 8.180 nan 0.000 0.493 7 F N 1.343 121.445 119.950 0.254 0.000 2.630 7 F HA 0.617 5.144 4.527 0.001 0.000 0.325 7 F C 0.120 175.956 175.800 0.060 0.000 1.184 7 F CA -0.075 58.012 58.000 0.145 0.000 1.011 7 F CB 1.441 40.559 39.000 0.198 0.000 1.268 7 F HN 0.430 nan 8.300 nan 0.000 0.480 8 G N 1.830 110.660 108.800 0.051 0.000 2.529 8 G HA2 0.491 4.451 3.960 0.000 0.000 0.238 8 G HA3 0.491 4.451 3.960 0.000 0.000 0.238 8 G C -1.797 173.085 174.900 -0.030 0.000 1.207 8 G CA -0.330 44.726 45.100 -0.073 0.000 0.928 8 G HN 0.702 nan 8.290 nan 0.000 0.495 9 S N -0.584 115.048 115.700 -0.114 0.000 2.546 9 S HA 0.539 5.009 4.470 0.000 0.000 0.274 9 S C -0.988 173.699 174.600 0.145 0.000 1.121 9 S CA -0.755 57.517 58.200 0.119 0.000 0.887 9 S CB 1.307 64.656 63.200 0.249 0.000 1.094 9 S HN 0.560 nan 8.310 nan 0.000 0.474 10 N N 2.466 121.252 118.700 0.143 0.000 2.479 10 N HA 0.132 4.873 4.740 0.000 0.000 0.257 10 N C -0.811 174.759 175.510 0.099 0.000 1.232 10 N CA 0.245 53.362 53.050 0.111 0.000 0.920 10 N CB 0.466 38.971 38.487 0.030 0.000 1.105 10 N HN 0.578 nan 8.380 nan 0.000 0.444 11 E N 1.041 121.308 120.200 0.111 0.000 2.593 11 E HA 0.107 4.458 4.350 0.000 0.000 0.232 11 E C -0.836 175.762 176.600 -0.003 0.000 1.026 11 E CA -0.260 56.197 56.400 0.094 0.000 0.772 11 E CB 1.085 30.869 29.700 0.140 0.000 1.310 11 E HN 0.373 nan 8.360 nan 0.000 0.413 12 S N 0.354 116.023 115.700 -0.051 0.000 2.585 12 S HA 0.697 5.167 4.470 0.000 0.000 0.277 12 S C 0.876 175.222 174.600 -0.424 0.000 1.241 12 S CA 0.603 58.733 58.200 -0.116 0.000 1.041 12 S CB 1.106 64.325 63.200 0.033 0.000 0.987 12 S HN 0.613 nan 8.310 nan 0.000 0.512 13 G N 2.035 110.528 108.800 -0.511 0.000 3.511 13 G HA2 -0.002 3.958 3.960 0.000 0.000 0.218 13 G HA3 -0.002 3.958 3.960 0.000 0.000 0.218 13 G C 0.942 175.467 174.900 -0.624 0.000 1.001 13 G CA 0.318 44.804 45.100 -1.023 0.000 0.877 13 G HN 1.165 nan 8.290 nan 0.000 0.450 14 A N 1.075 123.527 122.820 -0.614 0.000 2.168 14 A HA 0.284 4.604 4.320 0.000 0.000 0.215 14 A C 1.813 179.196 177.584 -0.336 0.000 1.152 14 A CA 2.121 53.657 52.037 -0.835 0.000 0.716 14 A CB -0.243 17.662 19.000 -1.826 0.000 0.794 14 A HN 0.569 nan 8.150 nan 0.000 0.465 15 E N -1.101 119.047 120.200 -0.086 0.000 2.481 15 E HA 0.110 4.460 4.350 0.000 0.000 0.198 15 E C -0.452 176.275 176.600 0.210 0.000 1.027 15 E CA -0.556 55.882 56.400 0.062 0.000 0.900 15 E CB -0.430 29.319 29.700 0.081 0.000 0.993 15 E HN 0.275 nan 8.360 nan 0.000 0.482 16 F N 1.928 121.857 119.950 -0.035 0.000 2.485 16 F HA 0.388 4.915 4.527 0.000 0.000 0.327 16 F C 1.926 177.791 175.800 0.107 0.000 1.203 16 F CA 1.157 59.181 58.000 0.039 0.000 1.295 16 F CB 0.337 39.373 39.000 0.060 0.000 1.191 16 F HN 0.219 nan 8.300 nan 0.000 0.588 17 G N 0.995 109.922 108.800 0.212 0.000 2.356 17 G HA2 -0.318 3.642 3.960 0.000 0.000 0.296 17 G HA3 -0.318 3.642 3.960 0.000 0.000 0.296 17 G C 0.995 175.967 174.900 0.121 0.000 1.022 17 G CA 0.690 45.888 45.100 0.163 0.000 0.961 17 G HN 0.973 nan 8.290 nan 0.000 0.510 18 S N -0.608 115.138 115.700 0.077 0.000 2.507 18 S HA -0.144 4.326 4.470 0.000 0.000 0.235 18 S C 2.072 176.688 174.600 0.027 0.000 0.988 18 S CA 1.438 59.666 58.200 0.046 0.000 0.944 18 S CB -0.031 63.200 63.200 0.052 0.000 0.762 18 S HN 0.872 nan 8.310 nan 0.000 0.526 19 Q N 1.367 121.188 119.800 0.035 0.000 2.435 19 Q HA 0.100 4.440 4.340 0.000 0.000 0.207 19 Q C -0.643 175.383 176.000 0.043 0.000 0.956 19 Q CA 0.549 56.370 55.803 0.030 0.000 0.917 19 Q CB -0.641 28.111 28.738 0.023 0.000 0.997 19 Q HN 0.452 nan 8.270 nan 0.000 0.497 20 N N 1.185 119.922 118.700 0.062 0.000 2.511 20 N HA 0.448 5.188 4.740 0.000 0.000 0.249 20 N C -1.240 174.315 175.510 0.076 0.000 0.971 20 N CA -0.176 52.920 53.050 0.076 0.000 0.938 20 N CB 1.391 39.939 38.487 0.100 0.000 1.131 20 N HN 0.129 nan 8.380 nan 0.000 0.505 21 L N 2.962 124.224 121.223 0.064 0.000 2.381 21 L HA 0.469 4.809 4.340 0.000 0.000 0.274 21 L C -0.865 176.053 176.870 0.079 0.000 0.988 21 L CA -1.346 53.524 54.840 0.050 0.000 0.824 21 L CB 2.185 44.261 42.059 0.030 0.000 1.263 21 L HN 0.329 nan 8.230 nan 0.000 0.410 22 P HA 0.030 nan 4.420 nan 0.000 0.222 22 P C 0.692 178.073 177.300 0.134 0.000 1.147 22 P CA 0.795 63.927 63.100 0.053 0.000 0.790 22 P CB 0.255 32.001 31.700 0.076 0.000 0.780 23 G N -0.617 108.283 108.800 0.167 0.000 2.855 23 G HA2 -0.130 3.830 3.960 0.000 0.000 0.352 23 G HA3 -0.130 3.830 3.960 0.000 0.000 0.352 23 G C -0.795 174.270 174.900 0.275 0.000 1.415 23 G CA -0.377 44.866 45.100 0.239 0.000 0.871 23 G HN 0.238 nan 8.290 nan 0.000 0.543 24 V N 1.036 121.036 119.914 0.144 0.000 2.444 24 V HA 0.460 4.580 4.120 0.000 0.000 0.294 24 V C 0.577 176.447 176.094 -0.374 0.000 1.022 24 V CA -0.751 61.544 62.300 -0.008 0.000 0.850 24 V CB 1.633 33.463 31.823 0.012 0.000 0.992 24 V HN 0.900 nan 8.190 nan 0.000 0.426 25 E N 2.918 122.793 120.200 -0.541 0.000 2.502 25 E HA 0.125 4.475 4.350 0.000 0.000 0.261 25 E C 1.331 177.750 176.600 -0.302 0.000 0.974 25 E CA 1.410 57.362 56.400 -0.747 0.000 0.936 25 E CB 0.969 30.552 29.700 -0.195 0.000 0.926 25 E HN 1.116 nan 8.360 nan 0.000 0.459 26 G N 4.365 113.010 108.800 -0.258 0.000 2.234 26 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 26 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 26 G C 0.967 176.004 174.900 0.230 0.000 0.987 26 G CA 0.979 46.096 45.100 0.028 0.000 0.625 26 G HN 0.599 nan 8.290 nan 0.000 0.532 27 K N -0.786 119.695 120.400 0.135 0.000 2.354 27 K HA 0.159 4.479 4.320 0.000 0.000 0.210 27 K C 1.375 178.112 176.600 0.229 0.000 1.184 27 K CA 0.475 56.847 56.287 0.142 0.000 0.880 27 K CB 0.278 32.805 32.500 0.045 0.000 1.328 27 K HN 0.112 nan 8.250 nan 0.000 0.466 28 D N -0.333 120.164 120.400 0.161 0.000 2.327 28 D HA 0.045 4.685 4.640 0.000 0.000 0.205 28 D C -0.079 176.495 176.300 0.457 0.000 0.989 28 D CA 0.585 54.754 54.000 0.283 0.000 0.873 28 D CB 0.583 41.544 40.800 0.269 0.000 0.955 28 D HN 0.222 nan 8.370 nan 0.000 0.515 29 Y N -1.040 119.378 120.300 0.197 0.000 2.670 29 Y HA 0.660 5.210 4.550 0.001 0.000 0.334 29 Y C -1.526 173.995 175.900 -0.633 0.000 1.185 29 Y CA -1.451 56.551 58.100 -0.164 0.000 1.053 29 Y CB 1.515 39.914 38.460 -0.102 0.000 1.298 29 Y HN -0.251 nan 8.280 nan 0.000 0.459 30 I N 0.801 120.878 120.570 -0.821 0.000 2.841 30 I HA 0.418 4.588 4.170 0.000 0.000 0.298 30 I C -1.875 173.819 176.117 -0.705 0.000 1.304 30 I CA -0.824 59.934 61.300 -0.904 0.000 1.019 30 I CB 1.651 38.653 38.000 -1.664 0.000 1.282 30 I HN 0.805 nan 8.210 nan 0.000 0.432 31 W N 5.924 127.023 121.300 -0.335 0.000 2.359 31 W HA 0.512 5.172 4.660 -0.000 0.000 0.344 31 W C -2.139 174.212 176.519 -0.280 0.000 1.170 31 W CA -1.247 55.945 57.345 -0.254 0.000 1.296 31 W CB 0.006 29.357 29.460 -0.183 0.000 1.197 31 W HN 0.206 nan 8.180 nan 0.000 0.618 32 P HA -0.086 nan 4.420 nan 0.000 0.268 32 P C -0.519 176.753 177.300 -0.046 0.000 1.208 32 P CA 0.071 63.144 63.100 -0.045 0.000 0.777 32 P CB 0.532 32.235 31.700 0.005 0.000 0.875 33 D N 2.742 123.096 120.400 -0.077 0.000 2.316 33 D HA 0.077 4.717 4.640 0.000 0.000 0.245 33 D C -1.390 174.859 176.300 -0.086 0.000 1.171 33 D CA -2.293 51.663 54.000 -0.073 0.000 0.856 33 D CB 0.664 41.423 40.800 -0.068 0.000 1.090 33 D HN 0.156 nan 8.370 nan 0.000 0.476 34 P HA -0.128 nan 4.420 nan 0.000 0.220 34 P C 0.770 178.008 177.300 -0.103 0.000 1.148 34 P CA 0.685 63.722 63.100 -0.106 0.000 0.803 34 P CB 0.547 32.195 31.700 -0.087 0.000 0.782 35 N N -0.134 118.519 118.700 -0.078 0.000 2.188 35 N HA -0.088 4.652 4.740 0.000 0.000 0.184 35 N C 1.878 177.342 175.510 -0.077 0.000 1.018 35 N CA 2.144 55.154 53.050 -0.067 0.000 0.858 35 N CB -1.120 37.337 38.487 -0.049 0.000 0.989 35 N HN 0.341 nan 8.380 nan 0.000 0.426 36 T N -1.103 113.397 114.554 -0.089 0.000 2.985 36 T HA 0.138 4.489 4.350 0.000 0.000 0.266 36 T C 2.115 176.746 174.700 -0.115 0.000 1.076 36 T CA 0.201 62.240 62.100 -0.102 0.000 1.135 36 T CB -0.353 68.454 68.868 -0.101 0.000 0.890 36 T HN 0.064 nan 8.240 nan 0.000 0.480 37 I N 2.009 122.475 120.570 -0.173 0.000 2.208 37 I HA -0.186 3.984 4.170 0.000 0.000 0.245 37 I C 2.312 178.281 176.117 -0.247 0.000 1.097 37 I CA 1.600 62.694 61.300 -0.343 0.000 1.363 37 I CB -0.439 37.252 38.000 -0.515 0.000 1.051 37 I HN 0.175 nan 8.210 nan 0.000 0.413 38 D N 0.400 120.712 120.400 -0.147 0.000 2.123 38 D HA -0.149 4.491 4.640 0.000 0.000 0.196 38 D C 2.220 178.517 176.300 -0.004 0.000 0.992 38 D CA 1.553 55.512 54.000 -0.069 0.000 0.833 38 D CB -0.401 40.369 40.800 -0.051 0.000 0.954 38 D HN 0.274 nan 8.370 nan 0.000 0.455 39 T N 1.017 115.566 114.554 -0.008 0.000 2.708 39 T HA -0.083 4.267 4.350 0.000 0.000 0.266 39 T C 2.193 176.967 174.700 0.124 0.000 1.037 39 T CA 0.594 62.721 62.100 0.044 0.000 1.146 39 T CB -0.281 68.583 68.868 -0.007 0.000 0.865 39 T HN 0.141 nan 8.240 nan 0.000 0.435 40 L N 0.231 121.539 121.223 0.141 0.000 2.083 40 L HA -0.038 4.302 4.340 0.000 0.000 0.209 40 L C 2.439 179.507 176.870 0.330 0.000 1.083 40 L CA 1.142 56.157 54.840 0.291 0.000 0.752 40 L CB -0.604 41.704 42.059 0.414 0.000 0.899 40 L HN 0.283 nan 8.230 nan 0.000 0.433 41 I N -0.221 120.517 120.570 0.279 0.000 2.286 41 I HA -0.280 3.890 4.170 0.000 0.000 0.248 41 I C 2.763 178.991 176.117 0.185 0.000 1.115 41 I CA 1.562 63.029 61.300 0.280 0.000 1.392 41 I CB -0.300 37.819 38.000 0.199 0.000 1.065 41 I HN 0.349 nan 8.210 nan 0.000 0.418 42 S N 0.552 116.333 115.700 0.136 0.000 2.447 42 S HA -0.103 4.367 4.470 0.000 0.000 0.233 42 S C 1.806 176.470 174.600 0.106 0.000 1.006 42 S CA 0.679 58.941 58.200 0.104 0.000 0.957 42 S CB -0.177 63.072 63.200 0.081 0.000 0.773 42 S HN 0.289 nan 8.310 nan 0.000 0.507 43 K N 0.834 121.316 120.400 0.136 0.000 2.459 43 K HA 0.238 4.558 4.320 0.000 0.000 0.193 43 K C 1.485 178.143 176.600 0.098 0.000 1.030 43 K CA 0.727 57.079 56.287 0.109 0.000 1.026 43 K CB -0.209 32.369 32.500 0.130 0.000 0.809 43 K HN 0.646 nan 8.250 nan 0.000 0.504 44 G N 0.811 109.691 108.800 0.135 0.000 2.192 44 G HA2 -0.207 3.753 3.960 0.000 0.000 0.193 44 G HA3 -0.207 3.753 3.960 0.000 0.000 0.193 44 G C 0.132 175.140 174.900 0.180 0.000 0.999 44 G CA -0.338 44.839 45.100 0.128 0.000 0.659 44 G HN 0.161 nan 8.290 nan 0.000 0.503 45 M N 1.543 121.281 119.600 0.229 0.000 2.228 45 M HA 0.307 4.787 4.480 0.000 0.000 0.351 45 M C 1.164 177.604 176.300 0.234 0.000 1.233 45 M CA 0.451 55.889 55.300 0.230 0.000 1.129 45 M CB 0.552 33.280 32.600 0.214 0.000 1.604 45 M HN 0.372 nan 8.290 nan 0.000 0.457 46 N N 3.272 122.071 118.700 0.166 0.000 2.184 46 N HA 0.263 5.003 4.740 0.000 0.000 0.234 46 N C -0.750 174.906 175.510 0.244 0.000 1.282 46 N CA -0.076 53.143 53.050 0.282 0.000 0.877 46 N CB 0.911 39.608 38.487 0.351 0.000 1.184 46 N HN 0.702 nan 8.380 nan 0.000 0.510 47 I N -0.065 120.402 120.570 -0.171 0.000 2.692 47 I HA 0.537 4.707 4.170 0.000 0.000 0.293 47 I C -1.950 173.739 176.117 -0.714 0.000 1.200 47 I CA -0.869 60.316 61.300 -0.191 0.000 1.036 47 I CB 1.532 39.462 38.000 -0.117 0.000 1.258 47 I HN -0.181 nan 8.210 nan 0.000 0.421 48 F N 6.331 126.339 119.950 0.097 0.000 2.562 48 F HA 0.511 5.038 4.527 0.000 0.000 0.319 48 F C -0.165 175.676 175.800 0.069 0.000 1.154 48 F CA -0.555 57.498 58.000 0.090 0.000 0.931 48 F CB 1.670 40.719 39.000 0.081 0.000 1.198 48 F HN 0.311 nan 8.300 nan 0.000 0.444 49 R N 2.677 123.295 120.500 0.197 0.000 2.229 49 R HA 0.712 5.052 4.340 0.000 0.000 0.328 49 R C -1.612 174.821 176.300 0.222 0.000 1.009 49 R CA -0.394 55.821 56.100 0.192 0.000 0.864 49 R CB 1.107 31.535 30.300 0.215 0.000 1.085 49 R HN 0.545 nan 8.270 nan 0.000 0.453 50 V N 7.825 127.879 119.914 0.233 0.000 2.275 50 V HA 0.308 4.429 4.120 0.000 0.000 0.272 50 V C -2.172 174.112 176.094 0.316 0.000 1.028 50 V CA -2.109 60.343 62.300 0.253 0.000 0.810 50 V CB 1.048 33.033 31.823 0.270 0.000 1.043 50 V HN 0.815 nan 8.190 nan 0.000 0.453 51 P HA 0.364 nan 4.420 nan 0.000 0.271 51 P C -0.754 176.657 177.300 0.186 0.000 1.218 51 P CA 0.134 63.321 63.100 0.145 0.000 0.780 51 P CB 0.403 32.032 31.700 -0.118 0.000 0.901 52 F N -0.339 119.697 119.950 0.144 0.000 2.711 52 F HA 0.639 5.166 4.527 0.000 0.000 0.313 52 F C -1.351 174.568 175.800 0.198 0.000 1.141 52 F CA -1.455 56.628 58.000 0.139 0.000 0.941 52 F CB 0.861 40.036 39.000 0.291 0.000 1.349 52 F HN -0.058 nan 8.300 nan 0.000 0.464 53 M N 3.034 122.771 119.600 0.227 0.000 2.188 53 M HA 0.327 4.807 4.480 0.000 0.000 0.357 53 M C 0.809 177.214 176.300 0.175 0.000 1.204 53 M CA -0.354 54.963 55.300 0.028 0.000 1.095 53 M CB 1.449 33.996 32.600 -0.089 0.000 1.604 53 M HN 0.964 nan 8.290 nan 0.000 0.464 54 M N 1.223 120.854 119.600 0.051 0.000 2.106 54 M HA -0.239 4.242 4.480 0.000 0.000 0.259 54 M C 1.174 177.613 176.300 0.230 0.000 1.068 54 M CA 2.003 57.441 55.300 0.230 0.000 1.100 54 M CB -0.312 32.290 32.600 0.003 0.000 1.351 54 M HN 0.638 nan 8.290 nan 0.000 0.404 55 E N -0.171 119.984 120.200 -0.074 0.000 2.204 55 E HA -0.106 4.245 4.350 0.000 0.000 0.194 55 E C 1.938 178.453 176.600 -0.142 0.000 0.989 55 E CA 0.914 57.153 56.400 -0.269 0.000 0.824 55 E CB -0.137 29.043 29.700 -0.867 0.000 0.756 55 E HN 0.432 nan 8.360 nan 0.000 0.477 56 R N -0.337 120.011 120.500 -0.253 0.000 2.127 56 R HA 0.056 4.396 4.340 0.000 0.000 0.217 56 R C 1.991 178.064 176.300 -0.378 0.000 1.074 56 R CA 0.493 56.261 56.100 -0.554 0.000 0.991 56 R CB -0.134 29.339 30.300 -1.379 0.000 0.895 56 R HN 0.122 nan 8.270 nan 0.000 0.450 57 L N 0.077 121.331 121.223 0.052 0.000 2.162 57 L HA 0.046 4.387 4.340 0.000 0.000 0.205 57 L C 0.280 177.293 176.870 0.238 0.000 1.086 57 L CA 1.388 56.419 54.840 0.319 0.000 0.778 57 L CB 0.722 43.050 42.059 0.448 0.000 0.928 57 L HN -0.186 nan 8.230 nan 0.000 0.446 58 V N 1.199 121.289 119.914 0.292 0.000 2.465 58 V HA 0.360 4.480 4.120 0.000 0.000 0.263 58 V C -2.407 173.880 176.094 0.321 0.000 0.981 58 V CA -1.415 61.058 62.300 0.288 0.000 0.838 58 V CB 0.629 32.670 31.823 0.363 0.000 1.068 58 V HN 0.075 nan 8.190 nan 0.000 0.458 59 P HA 0.345 nan 4.420 nan 0.000 0.272 59 P C 0.663 178.159 177.300 0.327 0.000 1.223 59 P CA 0.328 63.581 63.100 0.256 0.000 0.784 59 P CB 0.606 32.403 31.700 0.162 0.000 0.923 60 N N -1.668 117.273 118.700 0.402 0.000 2.356 60 N HA -0.200 4.540 4.740 0.000 0.000 0.217 60 N C 0.166 175.914 175.510 0.396 0.000 0.296 60 N CA 2.181 55.375 53.050 0.240 0.000 4.166 60 N CB -1.632 36.912 38.487 0.095 0.000 0.821 60 N HN 0.557 nan 8.380 nan 0.000 0.229 61 S N 0.765 116.685 115.700 0.367 0.000 2.502 61 S HA 0.586 5.057 4.470 0.000 0.000 0.304 61 S C 1.142 175.868 174.600 0.211 0.000 1.097 61 S CA -0.165 58.212 58.200 0.295 0.000 1.045 61 S CB 1.251 64.542 63.200 0.151 0.000 1.019 61 S HN 0.338 nan 8.310 nan 0.000 0.481 62 M N 3.509 123.072 119.600 -0.062 0.000 2.630 62 M HA 0.086 4.566 4.480 0.000 0.000 0.254 62 M C 1.236 177.597 176.300 0.100 0.000 1.092 62 M CA 1.443 56.680 55.300 -0.105 0.000 1.087 62 M CB -0.936 31.311 32.600 -0.589 0.000 1.453 62 M HN 0.654 nan 8.290 nan 0.000 0.509 63 T N -2.339 112.258 114.554 0.071 0.000 3.107 63 T HA 0.404 4.755 4.350 0.000 0.000 0.249 63 T C 0.960 175.701 174.700 0.068 0.000 1.096 63 T CA 0.031 62.174 62.100 0.072 0.000 1.012 63 T CB -0.323 68.579 68.868 0.057 0.000 0.977 63 T HN 0.444 nan 8.240 nan 0.000 0.527 64 G N 0.953 109.807 108.800 0.090 0.000 2.510 64 G HA2 0.501 4.461 3.960 0.000 0.000 0.280 64 G HA3 0.501 4.461 3.960 0.000 0.000 0.280 64 G C -0.454 174.482 174.900 0.061 0.000 1.386 64 G CA -0.759 44.388 45.100 0.077 0.000 1.047 64 G HN 0.336 nan 8.290 nan 0.000 0.527 65 S N 1.389 117.120 115.700 0.051 0.000 2.580 65 S HA 0.389 4.859 4.470 0.000 0.000 0.274 65 S C -2.017 172.611 174.600 0.047 0.000 1.329 65 S CA -0.613 57.606 58.200 0.031 0.000 1.036 65 S CB 1.245 64.460 63.200 0.025 0.000 0.919 65 S HN 0.384 nan 8.310 nan 0.000 0.515 66 P HA 0.163 nan 4.420 nan 0.000 0.272 66 P C -0.780 176.555 177.300 0.059 0.000 1.230 66 P CA -0.451 62.673 63.100 0.040 0.000 0.788 66 P CB 0.282 31.975 31.700 -0.011 0.000 0.949 67 D N 1.637 122.095 120.400 0.096 0.000 2.338 67 D HA 0.110 4.751 4.640 0.000 0.000 0.255 67 D C -1.502 174.856 176.300 0.096 0.000 1.237 67 D CA -1.664 52.399 54.000 0.105 0.000 0.883 67 D CB 0.377 41.260 40.800 0.138 0.000 1.087 67 D HN 0.109 nan 8.370 nan 0.000 0.485 68 P HA -0.136 nan 4.420 nan 0.000 0.215 68 P C 0.789 178.109 177.300 0.034 0.000 1.153 68 P CA 0.839 63.953 63.100 0.024 0.000 0.853 68 P CB 0.244 31.951 31.700 0.011 0.000 0.788 69 N N -1.866 116.881 118.700 0.080 0.000 2.171 69 N HA -0.146 4.595 4.740 0.000 0.000 0.184 69 N C 1.736 177.329 175.510 0.137 0.000 1.021 69 N CA 1.021 54.124 53.050 0.088 0.000 0.854 69 N CB -1.053 37.506 38.487 0.119 0.000 0.994 69 N HN 0.186 nan 8.380 nan 0.000 0.426 70 Y N 1.331 121.690 120.300 0.097 0.000 2.200 70 Y HA -0.072 4.479 4.550 0.001 0.000 0.290 70 Y C 2.219 178.120 175.900 0.002 0.000 1.137 70 Y CA 0.754 58.956 58.100 0.170 0.000 1.163 70 Y CB -0.354 38.245 38.460 0.231 0.000 0.988 70 Y HN -0.044 nan 8.280 nan 0.000 0.518 71 L N 0.658 121.932 121.223 0.084 0.000 2.042 71 L HA -0.170 4.170 4.340 0.000 0.000 0.210 71 L C 2.391 179.120 176.870 -0.235 0.000 1.076 71 L CA 2.201 56.983 54.840 -0.097 0.000 0.749 71 L CB -1.283 40.738 42.059 -0.062 0.000 0.893 71 L HN 0.231 nan 8.230 nan 0.000 0.432 72 A N -0.877 121.827 122.820 -0.193 0.000 1.908 72 A HA -0.237 4.083 4.320 0.000 0.000 0.218 72 A C 2.028 179.377 177.584 -0.391 0.000 1.181 72 A CA 2.018 53.916 52.037 -0.231 0.000 0.627 72 A CB -0.822 18.085 19.000 -0.156 0.000 0.818 72 A HN 0.572 nan 8.150 nan 0.000 0.445 73 D N -0.705 119.333 120.400 -0.602 0.000 2.183 73 D HA -0.073 4.567 4.640 0.000 0.000 0.203 73 D C 1.846 177.262 176.300 -1.474 0.000 0.969 73 D CA 0.988 54.332 54.000 -1.094 0.000 0.842 73 D CB -0.265 39.590 40.800 -1.575 0.000 0.957 73 D HN 0.363 nan 8.370 nan 0.000 0.484 74 L N 1.022 121.421 121.223 -1.373 0.000 2.017 74 L HA -0.114 4.226 4.340 0.000 0.000 0.208 74 L C 2.147 178.821 176.870 -0.326 0.000 1.073 74 L CA 1.386 55.708 54.840 -0.863 0.000 0.745 74 L CB -0.516 41.268 42.059 -0.457 0.000 0.894 74 L HN -0.053 nan 8.230 nan 0.000 0.432 75 I N -0.309 120.141 120.570 -0.201 0.000 2.163 75 I HA -0.329 3.841 4.170 0.000 0.000 0.243 75 I C 2.607 178.675 176.117 -0.081 0.000 1.085 75 I CA 1.304 62.596 61.300 -0.014 0.000 1.347 75 I CB -0.732 37.183 38.000 -0.142 0.000 1.044 75 I HN 0.388 nan 8.210 nan 0.000 0.408 76 A N 0.283 122.971 122.820 -0.220 0.000 1.902 76 A HA -0.201 4.119 4.320 0.000 0.000 0.217 76 A C 2.394 179.882 177.584 -0.160 0.000 1.181 76 A CA 2.460 54.386 52.037 -0.186 0.000 0.623 76 A CB -1.086 17.773 19.000 -0.235 0.000 0.818 76 A HN 0.391 nan 8.150 nan 0.000 0.443 77 T N -0.371 114.051 114.554 -0.221 0.000 2.674 77 T HA -0.120 4.230 4.350 0.000 0.000 0.265 77 T C 1.908 176.567 174.700 -0.067 0.000 1.039 77 T CA 1.623 63.651 62.100 -0.120 0.000 1.150 77 T CB -0.480 68.349 68.868 -0.065 0.000 0.864 77 T HN 0.143 nan 8.240 nan 0.000 0.427 78 V N 2.298 122.175 119.914 -0.063 0.000 2.295 78 V HA -0.213 3.907 4.120 0.000 0.000 0.246 78 V C 2.174 178.249 176.094 -0.033 0.000 1.049 78 V CA 1.793 64.053 62.300 -0.066 0.000 1.024 78 V CB -0.697 31.026 31.823 -0.167 0.000 0.648 78 V HN 0.564 nan 8.190 nan 0.000 0.447 79 N N -0.123 118.582 118.700 0.007 0.000 2.331 79 N HA -0.058 4.682 4.740 0.000 0.000 0.180 79 N C 1.860 177.356 175.510 -0.024 0.000 1.019 79 N CA 0.922 53.977 53.050 0.009 0.000 0.881 79 N CB -0.171 38.333 38.487 0.029 0.000 0.972 79 N HN 0.492 nan 8.380 nan 0.000 0.435 80 A N 1.299 124.092 122.820 -0.045 0.000 1.930 80 A HA -0.079 4.241 4.320 0.000 0.000 0.217 80 A C 2.083 179.633 177.584 -0.058 0.000 1.175 80 A CA 0.885 52.888 52.037 -0.056 0.000 0.627 80 A CB -0.449 18.507 19.000 -0.075 0.000 0.815 80 A HN 0.153 nan 8.150 nan 0.000 0.443 81 I N 0.218 120.754 120.570 -0.056 0.000 2.142 81 I HA -0.238 3.932 4.170 0.000 0.000 0.240 81 I C 2.882 179.001 176.117 0.004 0.000 1.078 81 I CA 1.914 63.193 61.300 -0.034 0.000 1.343 81 I CB -0.524 37.486 38.000 0.016 0.000 1.046 81 I HN 0.528 nan 8.210 nan 0.000 0.405 82 T N -1.956 112.589 114.554 -0.015 0.000 2.951 82 T HA -0.216 4.134 4.350 0.000 0.000 0.268 82 T C 1.754 176.439 174.700 -0.025 0.000 1.073 82 T CA 1.108 63.188 62.100 -0.034 0.000 1.134 82 T CB -0.315 68.520 68.868 -0.056 0.000 0.884 82 T HN 0.216 nan 8.240 nan 0.000 0.479 83 Q N 1.195 120.984 119.800 -0.018 0.000 2.226 83 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 83 Q C 1.867 177.863 176.000 -0.007 0.000 0.975 83 Q CA 1.132 56.927 55.803 -0.014 0.000 0.866 83 Q CB -0.178 28.549 28.738 -0.018 0.000 0.915 83 Q HN 0.336 nan 8.270 nan 0.000 0.440 84 K N -1.233 119.167 120.400 -0.001 0.000 2.444 84 K HA 0.181 4.501 4.320 0.000 0.000 0.193 84 K C 0.774 177.400 176.600 0.043 0.000 1.024 84 K CA 0.681 56.979 56.287 0.019 0.000 1.077 84 K CB 0.511 33.022 32.500 0.017 0.000 0.833 84 K HN 0.377 nan 8.250 nan 0.000 0.517 85 G N 0.986 109.801 108.800 0.025 0.000 2.176 85 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 85 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 85 G C 0.315 175.240 174.900 0.041 0.000 0.979 85 G CA 0.268 45.379 45.100 0.017 0.000 0.641 85 G HN 0.519 nan 8.290 nan 0.000 0.530 86 A N -0.616 122.268 122.820 0.107 0.000 2.286 86 A HA 0.751 5.071 4.320 0.000 0.000 0.286 86 A C -0.074 177.583 177.584 0.122 0.000 1.097 86 A CA -0.458 51.718 52.037 0.232 0.000 0.821 86 A CB 0.505 19.765 19.000 0.433 0.000 1.076 86 A HN 0.593 nan 8.150 nan 0.000 0.490 87 Y N -0.045 120.364 120.300 0.182 0.000 2.309 87 Y HA 0.433 4.983 4.550 0.000 0.000 0.327 87 Y C 0.790 176.705 175.900 0.025 0.000 1.172 87 Y CA 0.616 58.755 58.100 0.065 0.000 1.280 87 Y CB 1.206 39.666 38.460 -0.001 0.000 1.234 87 Y HN 0.732 nan 8.280 nan 0.000 0.512 88 A N 3.207 126.062 122.820 0.059 0.000 2.291 88 A HA 0.652 4.972 4.320 0.000 0.000 0.311 88 A C -1.288 176.216 177.584 -0.132 0.000 1.224 88 A CA -0.704 51.333 52.037 -0.000 0.000 0.821 88 A CB 0.323 19.285 19.000 -0.062 0.000 1.172 88 A HN 0.526 nan 8.150 nan 0.000 0.494 89 V N 3.622 123.481 119.914 -0.091 0.000 2.385 89 V HA 0.188 4.309 4.120 0.000 0.000 0.269 89 V C 0.189 176.298 176.094 0.025 0.000 1.043 89 V CA -0.468 61.746 62.300 -0.143 0.000 0.906 89 V CB 1.217 32.963 31.823 -0.129 0.000 0.995 89 V HN 0.575 nan 8.190 nan 0.000 0.467 90 V N 4.600 124.541 119.914 0.045 0.000 2.372 90 V HA 0.192 4.312 4.120 0.000 0.000 0.261 90 V C 0.091 176.511 176.094 0.543 0.000 1.055 90 V CA -0.047 62.435 62.300 0.303 0.000 0.930 90 V CB 1.023 32.992 31.823 0.244 0.000 1.031 90 V HN 0.976 nan 8.190 nan 0.000 0.479 91 D N 7.910 128.641 120.400 0.551 0.000 2.464 91 D HA 0.353 4.993 4.640 0.000 0.000 0.243 91 D C -2.693 173.579 176.300 -0.046 0.000 1.104 91 D CA -2.319 51.901 54.000 0.365 0.000 0.883 91 D CB 1.925 42.935 40.800 0.351 0.000 1.050 91 D HN 0.240 nan 8.370 nan 0.000 0.524 92 P HA 0.090 nan 4.420 nan 0.000 0.268 92 P C -0.603 176.529 177.300 -0.281 0.000 1.282 92 P CA -0.142 62.538 63.100 -0.700 0.000 0.880 92 P CB -0.047 31.559 31.700 -0.156 0.000 0.971 93 H N 3.062 121.898 119.070 -0.391 0.000 2.640 93 H HA 0.261 4.817 4.556 0.001 0.000 0.220 93 H C 0.370 175.515 175.328 -0.306 0.000 1.852 93 H CA 0.199 56.089 56.048 -0.264 0.000 1.275 93 H CB -0.773 28.930 29.762 -0.098 0.000 1.675 93 H HN 0.224 nan 8.280 nan 0.000 0.523 94 N N 0.329 118.801 118.700 -0.380 0.000 2.159 94 N HA 0.030 4.770 4.740 0.000 0.000 0.217 94 N C -0.728 174.729 175.510 -0.088 0.000 1.223 94 N CA -0.075 52.877 53.050 -0.163 0.000 0.896 94 N CB 0.429 38.844 38.487 -0.120 0.000 1.064 94 N HN 0.357 nan 8.380 nan 0.000 0.518 95 Y N -0.588 119.577 120.300 -0.224 0.000 4.177 95 Y HA -0.237 4.313 4.550 -0.000 0.000 0.227 95 Y C 1.376 177.090 175.900 -0.310 0.000 1.154 95 Y CA 0.628 58.614 58.100 -0.191 0.000 1.887 95 Y CB -2.057 36.420 38.460 0.029 0.000 1.594 95 Y HN 0.151 nan 8.280 nan 0.000 0.668 96 G N -0.287 108.306 108.800 -0.345 0.000 2.153 96 G HA2 -0.333 3.627 3.960 0.000 0.000 0.252 96 G HA3 -0.333 3.627 3.960 0.000 0.000 0.252 96 G C 0.204 175.012 174.900 -0.153 0.000 0.994 96 G CA 0.432 45.385 45.100 -0.245 0.000 0.698 96 G HN 0.571 nan 8.290 nan 0.000 0.521 97 R N -1.491 118.952 120.500 -0.094 0.000 2.744 97 R HA 0.674 5.015 4.340 0.000 0.000 0.279 97 R C -1.417 174.910 176.300 0.045 0.000 0.977 97 R CA -0.949 55.136 56.100 -0.025 0.000 0.906 97 R CB 1.805 32.096 30.300 -0.015 0.000 1.197 97 R HN 0.224 nan 8.270 nan 0.000 0.463 98 Y N 1.461 121.713 120.300 -0.080 0.000 2.354 98 Y HA 0.197 4.746 4.550 -0.001 0.000 0.330 98 Y C -0.985 174.934 175.900 0.033 0.000 1.011 98 Y CA -0.910 57.134 58.100 -0.093 0.000 1.099 98 Y CB 0.822 39.242 38.460 -0.067 0.000 1.179 98 Y HN 0.695 nan 8.280 nan 0.000 0.442 99 Y N 3.833 123.926 120.300 -0.346 0.000 3.108 99 Y HA -0.345 4.206 4.550 0.001 0.000 0.208 99 Y C 1.172 177.018 175.900 -0.091 0.000 1.245 99 Y CA 1.857 59.821 58.100 -0.227 0.000 1.171 99 Y CB -1.967 36.342 38.460 -0.252 0.000 1.331 99 Y HN 1.023 nan 8.280 nan 0.000 0.534 100 N N -2.121 116.585 118.700 0.010 0.000 2.753 100 N HA -0.213 4.527 4.740 0.000 0.000 0.251 100 N C 0.147 175.672 175.510 0.025 0.000 1.097 100 N CA 1.112 54.173 53.050 0.019 0.000 0.786 100 N CB -1.479 37.020 38.487 0.021 0.000 1.137 100 N HN 0.556 nan 8.380 nan 0.000 0.566 101 S N -0.805 114.923 115.700 0.047 0.000 2.501 101 S HA 0.726 5.197 4.470 0.000 0.000 0.301 101 S C 0.433 175.041 174.600 0.015 0.000 1.096 101 S CA -0.501 57.718 58.200 0.032 0.000 1.063 101 S CB 1.352 64.586 63.200 0.057 0.000 1.042 101 S HN 0.499 nan 8.310 nan 0.000 0.494 102 I N 2.485 123.035 120.570 -0.033 0.000 2.775 102 I HA -0.027 4.144 4.170 0.000 0.000 0.290 102 I C 0.072 176.159 176.117 -0.051 0.000 1.203 102 I CA 0.348 61.607 61.300 -0.069 0.000 1.433 102 I CB 0.200 38.144 38.000 -0.094 0.000 1.354 102 I HN 0.527 nan 8.210 nan 0.000 0.579 103 I N 6.626 127.141 120.570 -0.091 0.000 2.471 103 I HA -0.050 4.121 4.170 0.000 0.000 0.294 103 I C 1.249 177.295 176.117 -0.119 0.000 1.123 103 I CA 0.360 61.585 61.300 -0.125 0.000 1.336 103 I CB 0.128 37.960 38.000 -0.280 0.000 1.430 103 I HN 0.699 nan 8.210 nan 0.000 0.533 104 S N 1.996 117.658 115.700 -0.063 0.000 2.540 104 S HA 0.063 4.533 4.470 0.000 0.000 0.218 104 S C 0.735 175.318 174.600 -0.028 0.000 0.977 104 S CA -0.460 57.710 58.200 -0.050 0.000 0.918 104 S CB 0.316 63.497 63.200 -0.032 0.000 0.806 104 S HN 0.526 nan 8.310 nan 0.000 0.496 105 S N 2.441 118.132 115.700 -0.015 0.000 2.601 105 S HA 0.516 4.986 4.470 0.000 0.000 0.312 105 S C -2.171 172.467 174.600 0.063 0.000 1.107 105 S CA -1.610 56.604 58.200 0.022 0.000 1.129 105 S CB 1.116 64.335 63.200 0.033 0.000 0.982 105 S HN 0.017 nan 8.310 nan 0.000 0.469 106 P HA -0.094 nan 4.420 nan 0.000 0.216 106 P C 1.603 179.014 177.300 0.185 0.000 1.150 106 P CA 0.746 63.934 63.100 0.148 0.000 0.837 106 P CB 0.181 31.940 31.700 0.098 0.000 0.786 107 S N -0.868 114.904 115.700 0.120 0.000 2.368 107 S HA -0.161 4.309 4.470 0.000 0.000 0.224 107 S C 1.653 176.330 174.600 0.129 0.000 1.029 107 S CA 1.543 59.809 58.200 0.111 0.000 0.988 107 S CB -1.098 62.145 63.200 0.072 0.000 0.838 107 S HN 0.016 nan 8.310 nan 0.000 0.462 108 D N 0.466 120.940 120.400 0.123 0.000 2.123 108 D HA -0.094 4.546 4.640 0.000 0.000 0.196 108 D C 1.547 177.973 176.300 0.211 0.000 0.992 108 D CA 1.051 55.123 54.000 0.120 0.000 0.833 108 D CB -0.550 40.290 40.800 0.066 0.000 0.954 108 D HN 0.549 nan 8.370 nan 0.000 0.455 109 F N 1.222 121.218 119.950 0.077 0.000 2.186 109 F HA -0.141 4.386 4.527 0.000 0.000 0.299 109 F C 2.395 178.381 175.800 0.310 0.000 1.090 109 F CA 1.127 59.227 58.000 0.167 0.000 1.307 109 F CB 0.268 39.368 39.000 0.167 0.000 1.019 109 F HN -0.109 nan 8.300 nan 0.000 0.489 110 E N -0.474 119.896 120.200 0.284 0.000 2.077 110 E HA -0.206 4.144 4.350 0.000 0.000 0.193 110 E C 1.930 178.609 176.600 0.132 0.000 0.989 110 E CA 1.877 58.383 56.400 0.176 0.000 0.800 110 E CB -0.134 29.649 29.700 0.137 0.000 0.746 110 E HN 0.308 nan 8.360 nan 0.000 0.452 111 T N 0.505 115.130 114.554 0.120 0.000 2.777 111 T HA -0.158 4.193 4.350 0.000 0.000 0.266 111 T C 1.356 176.080 174.700 0.040 0.000 1.040 111 T CA 1.186 63.327 62.100 0.069 0.000 1.141 111 T CB -0.488 68.420 68.868 0.067 0.000 0.868 111 T HN 0.283 nan 8.240 nan 0.000 0.444 112 F N 0.287 120.190 119.950 -0.079 0.000 2.087 112 F HA -0.187 4.340 4.527 0.001 0.000 0.299 112 F C 1.918 177.545 175.800 -0.289 0.000 1.100 112 F CA 1.391 59.269 58.000 -0.203 0.000 1.226 112 F CB -0.485 38.356 39.000 -0.265 0.000 0.983 112 F HN 0.220 nan 8.300 nan 0.000 0.479 113 W N 0.869 122.045 121.300 -0.207 0.000 2.436 113 W HA -0.079 4.580 4.660 -0.001 0.000 0.284 113 W C 2.669 178.999 176.519 -0.315 0.000 1.225 113 W CA 1.213 58.359 57.345 -0.332 0.000 1.271 113 W CB -0.292 28.994 29.460 -0.291 0.000 1.114 113 W HN -0.074 nan 8.180 nan 0.000 0.559 114 K N -0.200 120.199 120.400 -0.001 0.000 2.057 114 K HA -0.169 4.152 4.320 0.000 0.000 0.207 114 K C 1.804 178.332 176.600 -0.119 0.000 1.049 114 K CA 1.910 58.166 56.287 -0.051 0.000 0.931 114 K CB -0.375 32.109 32.500 -0.027 0.000 0.714 114 K HN -0.019 nan 8.250 nan 0.000 0.440 115 T N 0.825 115.269 114.554 -0.183 0.000 2.652 115 T HA -0.137 4.213 4.350 0.000 0.000 0.267 115 T C 1.877 176.414 174.700 -0.271 0.000 1.039 115 T CA 1.661 63.629 62.100 -0.221 0.000 1.153 115 T CB -0.195 68.525 68.868 -0.247 0.000 0.863 115 T HN 0.011 nan 8.240 nan 0.000 0.428 116 V N 1.664 121.316 119.914 -0.436 0.000 2.295 116 V HA -0.142 3.978 4.120 0.000 0.000 0.246 116 V C 2.887 178.966 176.094 -0.026 0.000 1.049 116 V CA 1.690 63.792 62.300 -0.330 0.000 1.024 116 V CB -1.225 30.192 31.823 -0.677 0.000 0.648 116 V HN 0.534 nan 8.190 nan 0.000 0.447 117 A N -0.491 122.279 122.820 -0.084 0.000 1.972 117 A HA -0.190 4.131 4.320 0.000 0.000 0.219 117 A C 2.429 180.027 177.584 0.024 0.000 1.169 117 A CA 2.024 53.971 52.037 -0.150 0.000 0.635 117 A CB -0.618 18.127 19.000 -0.425 0.000 0.810 117 A HN 0.500 nan 8.150 nan 0.000 0.446 118 S N -0.006 115.663 115.700 -0.051 0.000 2.447 118 S HA -0.119 4.352 4.470 0.000 0.000 0.233 118 S C 1.828 176.365 174.600 -0.106 0.000 1.006 118 S CA 1.121 59.286 58.200 -0.058 0.000 0.957 118 S CB -0.197 62.955 63.200 -0.082 0.000 0.773 118 S HN 0.640 nan 8.310 nan 0.000 0.507 119 Q N -0.428 119.252 119.800 -0.201 0.000 2.435 119 Q HA 0.126 4.467 4.340 0.000 0.000 0.207 119 Q C 0.187 175.754 176.000 -0.722 0.000 0.956 119 Q CA 0.778 56.272 55.803 -0.514 0.000 0.917 119 Q CB -0.145 28.133 28.738 -0.766 0.000 0.997 119 Q HN 0.623 nan 8.270 nan 0.000 0.497 120 F N -1.449 118.565 119.950 0.107 0.000 2.859 120 F HA 0.408 4.935 4.527 -0.000 0.000 0.324 120 F C 1.406 177.315 175.800 0.180 0.000 1.158 120 F CA -0.388 57.702 58.000 0.151 0.000 1.147 120 F CB -0.021 39.126 39.000 0.245 0.000 1.137 120 F HN -0.077 nan 8.300 nan 0.000 0.516 121 A N 0.080 123.041 122.820 0.235 0.000 2.019 121 A HA -0.139 4.181 4.320 0.000 0.000 0.219 121 A C 2.157 179.837 177.584 0.161 0.000 1.164 121 A CA 2.072 54.233 52.037 0.207 0.000 0.644 121 A CB -0.665 18.394 19.000 0.099 0.000 0.805 121 A HN 0.307 nan 8.150 nan 0.000 0.449 122 S N -1.398 114.374 115.700 0.119 0.000 2.556 122 S HA 0.113 4.584 4.470 0.000 0.000 0.216 122 S C 0.240 174.889 174.600 0.082 0.000 0.970 122 S CA -0.128 58.121 58.200 0.082 0.000 0.912 122 S CB -0.669 62.560 63.200 0.048 0.000 0.790 122 S HN 0.574 nan 8.310 nan 0.000 0.504 123 N N 2.746 121.514 118.700 0.114 0.000 2.485 123 N HA 0.311 5.051 4.740 0.000 0.000 0.243 123 N C -1.962 173.571 175.510 0.038 0.000 0.987 123 N CA -2.102 50.993 53.050 0.076 0.000 0.940 123 N CB 1.431 39.988 38.487 0.117 0.000 1.122 123 N HN 0.058 nan 8.380 nan 0.000 0.509 124 P HA -0.040 nan 4.420 nan 0.000 0.241 124 P C 0.644 177.948 177.300 0.006 0.000 1.191 124 P CA 0.621 63.739 63.100 0.030 0.000 0.771 124 P CB 0.351 32.075 31.700 0.041 0.000 0.929 125 L N -0.958 120.202 121.223 -0.106 0.000 2.592 125 L HA 0.134 4.474 4.340 0.000 0.000 0.227 125 L C 0.793 177.573 176.870 -0.150 0.000 1.127 125 L CA -0.116 54.558 54.840 -0.277 0.000 0.884 125 L CB 0.121 41.949 42.059 -0.385 0.000 1.065 125 L HN -0.247 nan 8.230 nan 0.000 0.457 126 V N 1.306 121.109 119.914 -0.184 0.000 2.649 126 V HA 0.224 4.344 4.120 0.000 0.000 0.292 126 V C 0.170 175.973 176.094 -0.485 0.000 1.055 126 V CA -0.115 61.950 62.300 -0.393 0.000 1.023 126 V CB 1.966 33.456 31.823 -0.554 0.000 0.992 126 V HN 0.042 nan 8.190 nan 0.000 0.480 127 I N 4.410 124.642 120.570 -0.564 0.000 2.465 127 I HA 0.436 4.607 4.170 0.000 0.000 0.291 127 I C -1.019 174.717 176.117 -0.634 0.000 1.014 127 I CA -0.319 60.603 61.300 -0.630 0.000 1.093 127 I CB 1.730 39.231 38.000 -0.832 0.000 1.267 127 I HN 0.395 nan 8.210 nan 0.000 0.431 128 F N 3.827 123.678 119.950 -0.166 0.000 2.410 128 F HA 0.313 4.841 4.527 0.001 0.000 0.349 128 F C 0.384 176.123 175.800 -0.101 0.000 1.117 128 F CA -0.678 57.283 58.000 -0.064 0.000 1.104 128 F CB 0.682 39.580 39.000 -0.171 0.000 1.122 128 F HN 0.328 nan 8.300 nan 0.000 0.483 129 D N 1.883 122.457 120.400 0.289 0.000 2.381 129 D HA 0.110 4.750 4.640 0.000 0.000 0.235 129 D C 1.194 177.729 176.300 0.393 0.000 1.068 129 D CA -0.135 54.047 54.000 0.303 0.000 0.832 129 D CB 1.579 42.581 40.800 0.337 0.000 1.101 129 D HN 0.672 nan 8.370 nan 0.000 0.515 130 T N 1.168 115.871 114.554 0.249 0.000 2.720 130 T HA -0.117 4.233 4.350 0.000 0.000 0.268 130 T C 0.413 175.533 174.700 0.701 0.000 1.037 130 T CA 0.851 63.151 62.100 0.334 0.000 1.144 130 T CB 0.105 69.134 68.868 0.268 0.000 0.864 130 T HN 0.433 nan 8.240 nan 0.000 0.444 131 D N -0.570 120.061 120.400 0.385 0.000 2.734 131 D HA 0.337 4.977 4.640 0.000 0.000 0.224 131 D C -1.814 174.366 176.300 -0.201 0.000 1.222 131 D CA -0.580 53.443 54.000 0.039 0.000 0.761 131 D CB 1.132 41.745 40.800 -0.311 0.000 1.569 131 D HN 0.220 nan 8.370 nan 0.000 0.477 132 N N 1.706 120.231 118.700 -0.292 0.000 2.442 132 N HA 0.180 4.921 4.740 0.000 0.000 0.265 132 N C -0.819 174.378 175.510 -0.522 0.000 1.138 132 N CA 0.357 53.180 53.050 -0.378 0.000 0.956 132 N CB 0.348 38.380 38.487 -0.757 0.000 1.067 132 N HN 0.415 nan 8.380 nan 0.000 0.474 133 E N 1.672 121.718 120.200 -0.255 0.000 2.240 133 E HA -0.293 4.057 4.350 0.000 0.000 0.194 133 E C -0.818 175.761 176.600 -0.036 0.000 1.385 133 E CA 0.302 56.687 56.400 -0.025 0.000 0.686 133 E CB -1.382 28.483 29.700 0.275 0.000 1.125 133 E HN 0.548 nan 8.360 nan 0.000 0.359 134 Y N 0.737 121.004 120.300 -0.055 0.000 2.805 134 Y HA 0.088 4.638 4.550 -0.000 0.000 0.337 134 Y C 1.271 177.017 175.900 -0.256 0.000 1.252 134 Y CA 1.347 59.356 58.100 -0.151 0.000 1.515 134 Y CB 0.299 38.671 38.460 -0.146 0.000 1.305 134 Y HN 0.402 nan 8.280 nan 0.000 0.600 135 H N -1.713 117.144 119.070 -0.355 0.000 3.037 135 H HA 0.300 4.857 4.556 0.002 0.000 0.336 135 H C -1.255 173.831 175.328 -0.403 0.000 1.323 135 H CA -1.289 54.376 56.048 -0.638 0.000 1.159 135 H CB 1.025 29.757 29.762 -1.717 0.000 1.882 135 H HN 0.550 nan 8.280 nan 0.000 0.535 136 D N 1.544 121.798 120.400 -0.243 0.000 2.735 136 D HA -0.180 4.461 4.640 0.000 0.000 0.235 136 D C -0.305 175.870 176.300 -0.207 0.000 1.175 136 D CA 1.678 55.586 54.000 -0.154 0.000 0.683 136 D CB -0.939 39.842 40.800 -0.031 0.000 1.008 136 D HN 0.760 nan 8.370 nan 0.000 0.416 137 M N -2.373 117.117 119.600 -0.184 0.000 2.833 137 M HA 0.378 4.858 4.480 0.000 0.000 0.270 137 M C -1.062 175.156 176.300 -0.137 0.000 1.209 137 M CA -1.052 54.151 55.300 -0.162 0.000 0.826 137 M CB 1.846 34.333 32.600 -0.188 0.000 1.657 137 M HN -0.221 nan 8.290 nan 0.000 0.492 138 D N 1.484 121.812 120.400 -0.119 0.000 2.458 138 D HA 0.038 4.678 4.640 0.000 0.000 0.243 138 D C 0.794 177.017 176.300 -0.129 0.000 1.146 138 D CA 0.543 54.479 54.000 -0.108 0.000 0.877 138 D CB 1.253 41.999 40.800 -0.090 0.000 1.176 138 D HN 0.694 nan 8.370 nan 0.000 0.461 139 Q N 1.890 121.615 119.800 -0.125 0.000 2.119 139 Q HA -0.103 4.238 4.340 0.000 0.000 0.201 139 Q C 1.638 177.555 176.000 -0.137 0.000 0.972 139 Q CA 1.708 57.423 55.803 -0.147 0.000 0.847 139 Q CB -0.199 28.457 28.738 -0.137 0.000 0.903 139 Q HN 0.652 nan 8.270 nan 0.000 0.433 140 T N 0.912 115.404 114.554 -0.103 0.000 2.821 140 T HA -0.112 4.239 4.350 0.000 0.000 0.267 140 T C 1.555 176.197 174.700 -0.096 0.000 1.046 140 T CA 1.063 63.113 62.100 -0.084 0.000 1.139 140 T CB -0.324 68.508 68.868 -0.059 0.000 0.871 140 T HN 0.251 nan 8.240 nan 0.000 0.454 141 L N 1.555 122.714 121.223 -0.108 0.000 2.012 141 L HA -0.069 4.272 4.340 0.000 0.000 0.210 141 L C 2.406 179.166 176.870 -0.183 0.000 1.073 141 L CA 1.590 56.358 54.840 -0.120 0.000 0.748 141 L CB -0.847 41.143 42.059 -0.115 0.000 0.891 141 L HN 0.076 nan 8.230 nan 0.000 0.431 142 V N -0.437 119.326 119.914 -0.251 0.000 2.332 142 V HA -0.291 3.829 4.120 0.000 0.000 0.248 142 V C 2.529 178.410 176.094 -0.355 0.000 1.055 142 V CA 1.807 63.842 62.300 -0.441 0.000 1.038 142 V CB -0.785 30.755 31.823 -0.472 0.000 0.651 142 V HN 0.564 nan 8.190 nan 0.000 0.450 143 L N 0.894 121.995 121.223 -0.203 0.000 1.989 143 L HA -0.218 4.122 4.340 0.000 0.000 0.211 143 L C 2.063 178.894 176.870 -0.066 0.000 1.071 143 L CA 2.363 57.140 54.840 -0.106 0.000 0.749 143 L CB -0.978 41.046 42.059 -0.057 0.000 0.890 143 L HN 0.397 nan 8.230 nan 0.000 0.431 144 N N -0.968 117.695 118.700 -0.061 0.000 2.223 144 N HA -0.162 4.578 4.740 0.000 0.000 0.185 144 N C 1.888 177.416 175.510 0.031 0.000 1.016 144 N CA 1.238 54.281 53.050 -0.011 0.000 0.863 144 N CB -0.188 38.291 38.487 -0.014 0.000 0.983 144 N HN 0.362 nan 8.380 nan 0.000 0.429 145 L N 0.980 122.195 121.223 -0.013 0.000 2.056 145 L HA -0.124 4.216 4.340 0.000 0.000 0.207 145 L C 2.064 179.109 176.870 0.292 0.000 1.078 145 L CA 0.858 55.765 54.840 0.112 0.000 0.749 145 L CB -0.466 41.505 42.059 -0.147 0.000 0.901 145 L HN 0.263 nan 8.230 nan 0.000 0.433 146 N N -0.091 118.663 118.700 0.089 0.000 2.104 146 N HA -0.263 4.477 4.740 0.000 0.000 0.190 146 N C 1.910 177.465 175.510 0.075 0.000 1.024 146 N CA 1.491 54.606 53.050 0.109 0.000 0.853 146 N CB -0.102 38.394 38.487 0.015 0.000 1.008 146 N HN 0.292 nan 8.380 nan 0.000 0.424 147 Q N 1.091 120.926 119.800 0.059 0.000 2.079 147 Q HA 0.041 4.381 4.340 0.000 0.000 0.200 147 Q C 1.884 177.918 176.000 0.056 0.000 0.974 147 Q CA 1.649 57.479 55.803 0.044 0.000 0.840 147 Q CB -0.434 28.328 28.738 0.041 0.000 0.898 147 Q HN 0.341 nan 8.270 nan 0.000 0.430 148 A N 0.268 123.160 122.820 0.121 0.000 1.908 148 A HA -0.107 4.213 4.320 0.000 0.000 0.218 148 A C 2.278 179.917 177.584 0.092 0.000 1.181 148 A CA 1.959 54.086 52.037 0.150 0.000 0.627 148 A CB -1.197 17.963 19.000 0.267 0.000 0.818 148 A HN 0.511 nan 8.150 nan 0.000 0.445 149 A N 0.041 122.887 122.820 0.043 0.000 1.877 149 A HA -0.114 4.207 4.320 0.000 0.000 0.216 149 A C 2.126 179.509 177.584 -0.334 0.000 1.186 149 A CA 1.588 53.428 52.037 -0.329 0.000 0.620 149 A CB -0.676 17.929 19.000 -0.659 0.000 0.822 149 A HN 0.499 nan 8.150 nan 0.000 0.443 150 I N 0.058 120.506 120.570 -0.203 0.000 2.163 150 I HA -0.288 3.882 4.170 0.000 0.000 0.243 150 I C 1.929 177.990 176.117 -0.093 0.000 1.085 150 I CA 1.705 62.916 61.300 -0.148 0.000 1.347 150 I CB -0.531 37.428 38.000 -0.068 0.000 1.044 150 I HN 0.263 nan 8.210 nan 0.000 0.408 151 D N 0.858 121.232 120.400 -0.044 0.000 2.117 151 D HA -0.134 4.506 4.640 0.000 0.000 0.197 151 D C 2.206 178.494 176.300 -0.019 0.000 0.987 151 D CA 1.593 55.584 54.000 -0.015 0.000 0.829 151 D CB -0.635 40.174 40.800 0.014 0.000 0.961 151 D HN 0.414 nan 8.370 nan 0.000 0.460 152 G N 0.676 109.468 108.800 -0.013 0.000 2.402 152 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 152 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 152 G C 1.807 176.681 174.900 -0.043 0.000 1.162 152 G CA 0.351 45.455 45.100 0.006 0.000 0.777 152 G HN 0.252 nan 8.290 nan 0.000 0.539 153 I N 0.351 120.848 120.570 -0.121 0.000 2.127 153 I HA -0.180 3.990 4.170 0.000 0.000 0.241 153 I C 2.949 178.996 176.117 -0.117 0.000 1.075 153 I CA 1.033 62.201 61.300 -0.220 0.000 1.334 153 I CB -0.127 37.637 38.000 -0.394 0.000 1.040 153 I HN 0.000 nan 8.210 nan 0.000 0.405 154 R N 0.727 121.184 120.500 -0.071 0.000 2.115 154 R HA -0.088 4.253 4.340 0.000 0.000 0.230 154 R C 2.463 178.753 176.300 -0.017 0.000 1.111 154 R CA 1.591 57.676 56.100 -0.026 0.000 0.976 154 R CB -1.293 28.998 30.300 -0.015 0.000 0.870 154 R HN 0.526 nan 8.270 nan 0.000 0.445 155 S N 0.612 116.300 115.700 -0.020 0.000 2.442 155 S HA -0.031 4.439 4.470 0.000 0.000 0.236 155 S C 1.916 176.508 174.600 -0.013 0.000 1.007 155 S CA 0.980 59.173 58.200 -0.011 0.000 0.965 155 S CB -0.066 63.130 63.200 -0.006 0.000 0.773 155 S HN 0.305 nan 8.310 nan 0.000 0.504 156 A N 0.586 123.392 122.820 -0.024 0.000 2.238 156 A HA 0.541 4.862 4.320 0.000 0.000 0.208 156 A C 1.777 179.360 177.584 -0.002 0.000 1.177 156 A CA 0.586 52.610 52.037 -0.021 0.000 0.804 156 A CB -1.226 17.750 19.000 -0.041 0.000 0.823 156 A HN 1.574 nan 8.150 nan 0.000 0.482 157 G N -2.022 106.782 108.800 0.006 0.000 2.143 157 G HA2 0.027 3.987 3.960 0.000 0.000 0.249 157 G HA3 0.027 3.987 3.960 0.000 0.000 0.249 157 G C 0.416 175.345 174.900 0.048 0.000 0.981 157 G CA 0.239 45.352 45.100 0.022 0.000 0.665 157 G HN 1.637 nan 8.290 nan 0.000 0.528 158 A N 0.928 123.783 122.820 0.059 0.000 2.923 158 A HA 0.683 5.004 4.320 0.000 0.000 0.306 158 A C 1.443 179.101 177.584 0.124 0.000 1.542 158 A CA 1.180 53.301 52.037 0.141 0.000 1.225 158 A CB -0.248 18.864 19.000 0.187 0.000 1.147 158 A HN 1.288 nan 8.150 nan 0.000 0.542 159 T N -2.416 112.189 114.554 0.086 0.000 3.022 159 T HA -0.017 4.333 4.350 0.000 0.000 0.250 159 T C 1.660 176.381 174.700 0.036 0.000 1.060 159 T CA 0.898 63.030 62.100 0.052 0.000 1.013 159 T CB -0.180 68.706 68.868 0.030 0.000 0.982 159 T HN 0.739 nan 8.240 nan 0.000 0.508 160 S N 0.522 116.253 115.700 0.051 0.000 2.470 160 S HA 0.136 4.606 4.470 0.000 0.000 0.225 160 S C 0.640 175.228 174.600 -0.020 0.000 1.006 160 S CA -0.360 57.850 58.200 0.015 0.000 0.934 160 S CB -0.379 62.846 63.200 0.041 0.000 0.778 160 S HN 0.481 nan 8.310 nan 0.000 0.517 161 Q N 0.908 120.733 119.800 0.042 0.000 2.293 161 Q HA 0.474 4.815 4.340 0.000 0.000 0.251 161 Q C -1.048 174.947 176.000 -0.009 0.000 0.930 161 Q CA -0.416 55.408 55.803 0.035 0.000 0.893 161 Q CB 0.310 29.073 28.738 0.042 0.000 1.215 161 Q HN 0.455 nan 8.270 nan 0.000 0.425 162 Y N 1.015 121.374 120.300 0.099 0.000 2.480 162 Y HA 0.194 4.744 4.550 0.000 0.000 0.338 162 Y C 0.199 176.107 175.900 0.013 0.000 1.220 162 Y CA 0.146 58.308 58.100 0.103 0.000 1.430 162 Y CB 0.461 39.025 38.460 0.174 0.000 1.311 162 Y HN 0.422 nan 8.280 nan 0.000 0.575 163 I N 3.793 124.514 120.570 0.251 0.000 2.389 163 I HA 0.195 4.365 4.170 0.000 0.000 0.288 163 I C -1.173 175.127 176.117 0.306 0.000 0.999 163 I CA -0.713 60.687 61.300 0.166 0.000 1.129 163 I CB 0.886 38.932 38.000 0.077 0.000 1.288 163 I HN 0.311 nan 8.210 nan 0.000 0.444 164 F N 6.301 126.262 119.950 0.018 0.000 2.421 164 F HA 0.318 4.845 4.527 -0.000 0.000 0.358 164 F C 0.504 176.312 175.800 0.014 0.000 1.115 164 F CA -1.065 56.935 58.000 0.001 0.000 1.160 164 F CB 1.088 40.092 39.000 0.007 0.000 1.123 164 F HN 0.108 nan 8.300 nan 0.000 0.508 165 V N 1.078 121.063 119.914 0.119 0.000 2.716 165 V HA 0.657 4.778 4.120 0.000 0.000 0.304 165 V C -0.324 175.887 176.094 0.194 0.000 1.053 165 V CA -0.711 61.650 62.300 0.101 0.000 0.984 165 V CB 1.829 33.612 31.823 -0.067 0.000 1.021 165 V HN 0.711 nan 8.190 nan 0.000 0.467 166 E N 2.093 122.483 120.200 0.316 0.000 2.266 166 E HA 0.627 4.977 4.350 0.000 0.000 0.268 166 E C -0.076 176.758 176.600 0.389 0.000 0.879 166 E CA -0.578 56.045 56.400 0.372 0.000 0.762 166 E CB 2.406 32.295 29.700 0.315 0.000 1.199 166 E HN 1.047 nan 8.360 nan 0.000 0.422 167 G N 1.379 110.413 108.800 0.390 0.000 2.537 167 G HA2 0.110 4.070 3.960 0.000 0.000 0.297 167 G HA3 0.110 4.070 3.960 0.000 0.000 0.297 167 G C 0.162 175.098 174.900 0.059 0.000 1.310 167 G CA -0.322 44.816 45.100 0.063 0.000 1.027 167 G HN 0.352 nan 8.290 nan 0.000 0.505 168 N N -1.090 117.531 118.700 -0.132 0.000 2.294 168 N HA 0.056 4.796 4.740 0.000 0.000 0.248 168 N C 0.839 176.316 175.510 -0.055 0.000 1.300 168 N CA 0.595 53.583 53.050 -0.102 0.000 0.925 168 N CB 0.515 38.890 38.487 -0.187 0.000 1.188 168 N HN 0.412 nan 8.380 nan 0.000 0.512 169 S N -0.631 115.031 115.700 -0.063 0.000 3.641 169 S HA -0.183 4.287 4.470 0.000 0.000 0.346 169 S C -0.609 174.197 174.600 0.343 0.000 1.074 169 S CA 1.040 59.296 58.200 0.092 0.000 1.026 169 S CB -1.856 61.375 63.200 0.052 0.000 0.908 169 S HN 0.677 nan 8.310 nan 0.000 0.479 170 W N -1.798 119.601 121.300 0.164 0.000 4.849 170 W HA -0.272 4.389 4.660 0.002 0.000 0.358 170 W C 0.943 177.534 176.519 0.120 0.000 1.331 170 W CA 0.616 58.060 57.345 0.165 0.000 0.844 170 W CB -2.787 26.766 29.460 0.155 0.000 2.434 170 W HN 0.694 nan 8.180 nan 0.000 1.458 171 T N -0.489 114.221 114.554 0.260 0.000 3.830 171 T HA -0.185 4.166 4.350 0.000 0.000 0.351 171 T C 1.074 175.971 174.700 0.330 0.000 0.758 171 T CA 1.282 63.535 62.100 0.256 0.000 1.857 171 T CB -1.092 67.829 68.868 0.088 0.000 1.864 171 T HN 1.074 nan 8.240 nan 0.000 0.772 172 G N -0.415 108.629 108.800 0.405 0.000 2.398 172 G HA2 0.501 4.461 3.960 0.000 0.000 0.246 172 G HA3 0.501 4.461 3.960 0.000 0.000 0.246 172 G C 1.119 176.319 174.900 0.501 0.000 1.289 172 G CA 0.084 45.481 45.100 0.495 0.000 0.869 172 G HN 0.636 nan 8.290 nan 0.000 0.543 173 A N 3.146 126.212 122.820 0.409 0.000 1.898 173 A HA -0.037 4.283 4.320 0.000 0.000 0.216 173 A C 1.978 179.818 177.584 0.427 0.000 1.181 173 A CA 1.844 54.085 52.037 0.340 0.000 0.620 173 A CB -0.577 18.532 19.000 0.182 0.000 0.819 173 A HN 1.010 nan 8.150 nan 0.000 0.442 174 W N 1.225 122.590 121.300 0.109 0.000 2.421 174 W HA -0.055 4.605 4.660 0.001 0.000 0.270 174 W C 1.157 177.732 176.519 0.093 0.000 1.233 174 W CA 1.865 59.261 57.345 0.084 0.000 1.226 174 W CB -2.004 27.486 29.460 0.050 0.000 1.121 174 W HN 0.453 nan 8.180 nan 0.000 0.579 175 T N -4.946 109.653 114.554 0.076 0.000 3.092 175 T HA 0.005 4.355 4.350 0.000 0.000 0.258 175 T C 1.394 176.080 174.700 -0.023 0.000 1.031 175 T CA -0.055 61.971 62.100 -0.123 0.000 0.925 175 T CB -0.851 67.846 68.868 -0.286 0.000 1.036 175 T HN 0.288 nan 8.240 nan 0.000 0.544 176 W N 3.284 124.530 121.300 -0.090 0.000 2.354 176 W HA -0.244 4.417 4.660 0.001 0.000 0.315 176 W C 2.012 178.329 176.519 -0.336 0.000 1.206 176 W CA 2.452 59.667 57.345 -0.217 0.000 1.290 176 W CB -0.737 28.578 29.460 -0.242 0.000 1.152 176 W HN 0.482 nan 8.180 nan 0.000 0.489 177 T N -1.780 112.725 114.554 -0.081 0.000 2.821 177 T HA -0.221 4.129 4.350 0.000 0.000 0.267 177 T C 1.625 176.219 174.700 -0.177 0.000 1.046 177 T CA 1.476 63.477 62.100 -0.166 0.000 1.139 177 T CB -0.894 68.024 68.868 0.084 0.000 0.871 177 T HN 0.236 nan 8.240 nan 0.000 0.454 178 N N 0.231 118.844 118.700 -0.146 0.000 2.353 178 N HA 0.063 4.803 4.740 0.000 0.000 0.185 178 N C 1.347 176.744 175.510 -0.188 0.000 1.098 178 N CA 0.187 53.161 53.050 -0.127 0.000 0.872 178 N CB 0.345 38.780 38.487 -0.086 0.000 0.970 178 N HN 0.314 nan 8.380 nan 0.000 0.467 179 V N 0.577 120.318 119.914 -0.288 0.000 2.521 179 V HA 0.103 4.224 4.120 0.000 0.000 0.239 179 V C 1.112 176.941 176.094 -0.441 0.000 1.053 179 V CA 0.820 62.929 62.300 -0.320 0.000 1.073 179 V CB -0.039 31.605 31.823 -0.300 0.000 0.746 179 V HN 0.238 nan 8.190 nan 0.000 0.476 180 N N 0.104 118.343 118.700 -0.769 0.000 2.273 180 N HA 0.041 4.782 4.740 0.000 0.000 0.231 180 N C 0.920 175.955 175.510 -0.792 0.000 1.134 180 N CA 0.181 52.622 53.050 -1.015 0.000 0.856 180 N CB 0.579 37.829 38.487 -2.062 0.000 1.068 180 N HN 0.428 nan 8.380 nan 0.000 0.510 181 D N 1.857 122.003 120.400 -0.424 0.000 2.158 181 D HA -0.188 4.453 4.640 0.000 0.000 0.197 181 D C 1.645 178.051 176.300 0.177 0.000 0.995 181 D CA 1.279 55.311 54.000 0.053 0.000 0.846 181 D CB 0.074 40.948 40.800 0.124 0.000 0.941 181 D HN 0.286 nan 8.370 nan 0.000 0.456 182 N N 0.115 118.824 118.700 0.014 0.000 2.364 182 N HA -0.192 4.548 4.740 0.000 0.000 0.183 182 N C 1.488 177.072 175.510 0.123 0.000 1.022 182 N CA 0.759 53.840 53.050 0.052 0.000 0.883 182 N CB -0.571 37.907 38.487 -0.016 0.000 0.965 182 N HN 0.293 nan 8.380 nan 0.000 0.438 183 M N 1.077 120.767 119.600 0.151 0.000 2.446 183 M HA -0.070 4.410 4.480 0.000 0.000 0.263 183 M C 1.718 178.342 176.300 0.540 0.000 1.066 183 M CA 0.949 56.446 55.300 0.328 0.000 1.087 183 M CB -0.615 32.221 32.600 0.392 0.000 1.406 183 M HN 0.464 nan 8.290 nan 0.000 0.459 184 K N 0.151 120.850 120.400 0.499 0.000 2.360 184 K HA -0.077 4.244 4.320 0.000 0.000 0.201 184 K C 1.503 178.240 176.600 0.229 0.000 1.046 184 K CA 1.729 58.210 56.287 0.324 0.000 0.945 184 K CB -0.498 32.058 32.500 0.093 0.000 0.750 184 K HN 0.322 nan 8.250 nan 0.000 0.464 185 S N 0.754 116.570 115.700 0.193 0.000 2.593 185 S HA 0.136 4.606 4.470 0.000 0.000 0.217 185 S C 0.802 175.479 174.600 0.128 0.000 0.966 185 S CA -0.611 57.664 58.200 0.125 0.000 0.914 185 S CB -0.478 62.771 63.200 0.082 0.000 0.776 185 S HN 0.186 nan 8.310 nan 0.000 0.523 186 L N 2.968 124.300 121.223 0.182 0.000 2.506 186 L HA 0.240 4.580 4.340 0.000 0.000 0.281 186 L C 0.826 177.761 176.870 0.109 0.000 1.228 186 L CA 0.151 55.071 54.840 0.133 0.000 0.850 186 L CB 0.352 42.492 42.059 0.136 0.000 1.110 186 L HN 0.367 nan 8.230 nan 0.000 0.496 187 T N -1.520 113.074 114.554 0.068 0.000 2.893 187 T HA 0.599 4.949 4.350 0.000 0.000 0.291 187 T C -1.056 173.667 174.700 0.037 0.000 1.028 187 T CA -0.879 61.254 62.100 0.054 0.000 0.995 187 T CB 2.398 71.291 68.868 0.042 0.000 1.051 187 T HN 0.525 nan 8.240 nan 0.000 0.470 188 D N 2.100 122.521 120.400 0.036 0.000 2.764 188 D HA 0.371 5.012 4.640 0.000 0.000 0.227 188 D C -1.849 174.465 176.300 0.023 0.000 1.347 188 D CA -1.950 52.065 54.000 0.025 0.000 0.953 188 D CB 2.094 42.911 40.800 0.029 0.000 1.476 188 D HN 0.283 nan 8.370 nan 0.000 0.585 189 P HA -0.026 nan 4.420 nan 0.000 0.223 189 P C 0.802 178.110 177.300 0.012 0.000 1.151 189 P CA 0.419 63.528 63.100 0.014 0.000 0.787 189 P CB 0.437 32.144 31.700 0.011 0.000 0.788 190 S N -0.556 115.150 115.700 0.009 0.000 2.562 190 S HA -0.019 4.452 4.470 0.000 0.000 0.221 190 S C 0.507 175.108 174.600 0.001 0.000 0.975 190 S CA 0.368 58.567 58.200 -0.001 0.000 0.918 190 S CB -0.979 62.212 63.200 -0.014 0.000 0.772 190 S HN 0.184 nan 8.310 nan 0.000 0.531 191 D N 1.340 121.754 120.400 0.022 0.000 2.689 191 D HA -0.154 4.486 4.640 0.000 0.000 0.237 191 D C -0.055 176.282 176.300 0.061 0.000 1.148 191 D CA 0.744 54.771 54.000 0.044 0.000 0.656 191 D CB -1.093 39.731 40.800 0.040 0.000 1.050 191 D HN 0.356 nan 8.370 nan 0.000 0.426 192 K N 0.359 120.796 120.400 0.062 0.000 2.972 192 K HA 0.276 4.596 4.320 0.000 0.000 0.209 192 K C 0.197 176.943 176.600 0.243 0.000 1.128 192 K CA -0.495 55.857 56.287 0.109 0.000 1.024 192 K CB 0.602 32.990 32.500 -0.188 0.000 0.754 192 K HN 0.286 nan 8.250 nan 0.000 0.454 193 I N 2.500 123.175 120.570 0.175 0.000 2.471 193 I HA 0.114 4.284 4.170 0.000 0.000 0.286 193 I C -0.023 176.182 176.117 0.148 0.000 1.079 193 I CA -0.207 61.154 61.300 0.101 0.000 1.398 193 I CB 0.533 38.514 38.000 -0.031 0.000 1.403 193 I HN -0.036 nan 8.210 nan 0.000 0.530 194 I N 7.147 127.804 120.570 0.145 0.000 2.433 194 I HA 0.223 4.394 4.170 0.000 0.000 0.292 194 I C -0.561 175.480 176.117 -0.128 0.000 1.001 194 I CA -0.748 60.602 61.300 0.084 0.000 1.119 194 I CB 1.178 39.256 38.000 0.130 0.000 1.289 194 I HN 0.363 nan 8.210 nan 0.000 0.438 195 Y N 3.846 124.114 120.300 -0.052 0.000 2.504 195 Y HA 0.185 4.736 4.550 0.000 0.000 0.351 195 Y C 0.956 176.714 175.900 -0.236 0.000 0.988 195 Y CA -0.147 57.886 58.100 -0.112 0.000 1.239 195 Y CB 0.424 38.764 38.460 -0.199 0.000 1.128 195 Y HN 0.503 nan 8.280 nan 0.000 0.525 196 E N 5.319 125.460 120.200 -0.099 0.000 2.130 196 E HA 0.368 4.718 4.350 0.000 0.000 0.284 196 E C -0.952 175.630 176.600 -0.031 0.000 1.018 196 E CA -0.363 55.961 56.400 -0.127 0.000 0.817 196 E CB 0.543 30.185 29.700 -0.096 0.000 1.078 196 E HN 0.631 nan 8.360 nan 0.000 0.396 197 M N 2.976 122.574 119.600 -0.002 0.000 2.664 197 M HA 0.391 4.871 4.480 0.000 0.000 0.314 197 M C -0.572 175.848 176.300 0.200 0.000 1.200 197 M CA -0.708 54.625 55.300 0.055 0.000 0.916 197 M CB 2.136 34.754 32.600 0.030 0.000 1.717 197 M HN 0.520 nan 8.290 nan 0.000 0.470 198 H N 0.475 119.582 119.070 0.061 0.000 2.524 198 H HA 0.509 5.066 4.556 0.001 0.000 0.353 198 H C -1.166 174.093 175.328 -0.114 0.000 1.136 198 H CA -0.920 55.100 56.048 -0.047 0.000 1.193 198 H CB 2.098 31.892 29.762 0.054 0.000 1.558 198 H HN 0.385 nan 8.280 nan 0.000 0.515 199 Q N 2.639 122.288 119.800 -0.252 0.000 2.309 199 Q HA 0.259 4.600 4.340 0.000 0.000 0.254 199 Q C -1.987 173.656 176.000 -0.595 0.000 0.938 199 Q CA -0.510 55.096 55.803 -0.329 0.000 0.789 199 Q CB 0.770 29.331 28.738 -0.296 0.000 1.313 199 Q HN 0.483 nan 8.270 nan 0.000 0.438 200 Y N 2.513 122.635 120.300 -0.297 0.000 2.488 200 Y HA 0.454 5.005 4.550 0.000 0.000 0.325 200 Y C 0.737 176.405 175.900 -0.387 0.000 1.204 200 Y CA -0.706 57.194 58.100 -0.333 0.000 1.229 200 Y CB 1.348 39.632 38.460 -0.294 0.000 1.274 200 Y HN 0.606 nan 8.280 nan 0.000 0.493 201 L N 0.365 121.512 121.223 -0.127 0.000 2.858 201 L HA 0.174 4.514 4.340 0.000 0.000 0.251 201 L C -0.296 176.502 176.870 -0.120 0.000 1.149 201 L CA -0.224 54.518 54.840 -0.164 0.000 0.955 201 L CB -0.058 41.936 42.059 -0.108 0.000 1.289 201 L HN 0.636 nan 8.230 nan 0.000 0.542 202 D N -0.996 119.353 120.400 -0.086 0.000 2.411 202 D HA -0.017 4.623 4.640 0.000 0.000 0.251 202 D C 1.290 177.539 176.300 -0.086 0.000 1.201 202 D CA -0.147 53.819 54.000 -0.057 0.000 0.996 202 D CB 0.937 41.724 40.800 -0.021 0.000 1.101 202 D HN -0.183 nan 8.370 nan 0.000 0.504 203 S N -0.428 115.250 115.700 -0.036 0.000 2.368 203 S HA -0.260 4.210 4.470 0.000 0.000 0.226 203 S C 1.051 175.682 174.600 0.052 0.000 1.044 203 S CA 2.124 60.325 58.200 0.000 0.000 1.062 203 S CB -0.657 62.554 63.200 0.018 0.000 0.931 203 S HN 0.699 nan 8.310 nan 0.000 0.440 204 D N -1.169 119.261 120.400 0.049 0.000 2.363 204 D HA 0.252 4.893 4.640 0.000 0.000 0.214 204 D C 1.177 177.588 176.300 0.185 0.000 1.093 204 D CA 0.817 54.912 54.000 0.159 0.000 0.837 204 D CB -0.722 40.118 40.800 0.068 0.000 0.948 204 D HN 0.545 nan 8.370 nan 0.000 0.507 205 G N 0.787 109.546 108.800 -0.069 0.000 2.168 205 G HA2 -0.368 3.592 3.960 0.000 0.000 0.257 205 G HA3 -0.368 3.592 3.960 0.000 0.000 0.257 205 G C 1.073 175.948 174.900 -0.041 0.000 0.997 205 G CA 0.967 45.956 45.100 -0.185 0.000 0.708 205 G HN 0.674 nan 8.290 nan 0.000 0.520 206 S N -0.764 114.860 115.700 -0.126 0.000 2.496 206 S HA 0.386 4.856 4.470 0.000 0.000 0.224 206 S C 2.109 176.408 174.600 -0.502 0.000 0.996 206 S CA 1.140 59.171 58.200 -0.281 0.000 0.927 206 S CB 0.088 63.130 63.200 -0.263 0.000 0.774 206 S HN 2.285 nan 8.310 nan 0.000 0.524 207 G N 1.570 110.089 108.800 -0.468 0.000 2.273 207 G HA2 -0.278 3.682 3.960 0.000 0.000 0.280 207 G HA3 -0.278 3.682 3.960 0.000 0.000 0.280 207 G C 0.535 175.293 174.900 -0.238 0.000 1.047 207 G CA 0.810 45.511 45.100 -0.665 0.000 0.869 207 G HN 1.085 nan 8.290 nan 0.000 0.502 208 T N -4.010 110.459 114.554 -0.142 0.000 2.985 208 T HA 0.574 4.925 4.350 0.000 0.000 0.254 208 T C 0.966 175.613 174.700 -0.087 0.000 1.021 208 T CA 0.914 62.958 62.100 -0.094 0.000 0.957 208 T CB 0.907 69.706 68.868 -0.115 0.000 1.047 208 T HN 0.896 nan 8.240 nan 0.000 0.511 209 S N 0.144 115.822 115.700 -0.037 0.000 2.509 209 S HA 0.705 5.176 4.470 0.000 0.000 0.297 209 S C 1.277 175.893 174.600 0.026 0.000 1.118 209 S CA -0.231 57.946 58.200 -0.038 0.000 1.074 209 S CB 1.217 64.404 63.200 -0.022 0.000 1.038 209 S HN 0.418 nan 8.310 nan 0.000 0.498 210 A N 3.319 126.113 122.820 -0.043 0.000 2.168 210 A HA 0.181 4.501 4.320 0.000 0.000 0.215 210 A C 0.989 178.624 177.584 0.085 0.000 1.152 210 A CA 0.615 52.674 52.037 0.038 0.000 0.716 210 A CB -0.609 18.361 19.000 -0.050 0.000 0.794 210 A HN 0.714 nan 8.150 nan 0.000 0.465 211 T N 0.707 115.288 114.554 0.044 0.000 2.761 211 T HA 0.357 4.707 4.350 0.000 0.000 0.296 211 T C -0.106 174.613 174.700 0.031 0.000 0.934 211 T CA -0.176 61.944 62.100 0.032 0.000 1.091 211 T CB 0.398 69.272 68.868 0.011 0.000 0.896 211 T HN 0.302 nan 8.240 nan 0.000 0.515 212 c N 3.209 121.825 118.600 0.026 0.000 2.364 212 c HA 0.296 4.866 4.570 0.000 0.000 0.356 212 c C 2.293 176.379 174.090 -0.007 0.000 1.201 212 c CA -0.803 55.528 56.329 0.004 0.000 2.227 212 c CB 0.862 43.376 42.510 0.007 0.000 2.387 212 c HN 0.827 nan 8.230 nan 0.000 0.546 213 V N 2.196 122.095 119.914 -0.025 0.000 2.343 213 V HA -0.055 4.066 4.120 0.000 0.000 0.247 213 V C 1.066 177.154 176.094 -0.009 0.000 1.051 213 V CA 2.272 64.561 62.300 -0.017 0.000 1.036 213 V CB -0.626 31.180 31.823 -0.027 0.000 0.654 213 V HN 1.049 nan 8.190 nan 0.000 0.451 214 S N -3.346 112.345 115.700 -0.014 0.000 2.636 214 S HA 0.273 4.743 4.470 0.000 0.000 0.268 214 S C 0.161 174.756 174.600 -0.008 0.000 1.159 214 S CA 0.125 58.320 58.200 -0.007 0.000 0.815 214 S CB 1.397 64.592 63.200 -0.008 0.000 1.130 214 S HN -0.067 nan 8.310 nan 0.000 0.471 215 S N 0.594 116.293 115.700 -0.001 0.000 2.561 215 S HA 0.075 4.546 4.470 0.000 0.000 0.225 215 S C 1.399 175.996 174.600 -0.005 0.000 0.977 215 S CA 1.124 59.326 58.200 0.003 0.000 0.926 215 S CB -0.475 62.731 63.200 0.010 0.000 0.769 215 S HN 0.982 nan 8.310 nan 0.000 0.533 216 T N -1.937 112.606 114.554 -0.018 0.000 3.084 216 T HA 0.307 4.657 4.350 0.000 0.000 0.270 216 T C 1.235 175.898 174.700 -0.062 0.000 1.008 216 T CA -0.298 61.781 62.100 -0.036 0.000 0.900 216 T CB -0.190 68.660 68.868 -0.030 0.000 1.084 216 T HN 0.151 nan 8.240 nan 0.000 0.538 217 I N 2.626 123.159 120.570 -0.062 0.000 2.493 217 I HA 0.209 4.379 4.170 0.000 0.000 0.254 217 I C 2.257 178.298 176.117 -0.127 0.000 1.160 217 I CA 0.817 62.066 61.300 -0.084 0.000 1.445 217 I CB -0.643 37.305 38.000 -0.086 0.000 1.086 217 I HN 0.375 nan 8.210 nan 0.000 0.433 218 G N -0.594 108.127 108.800 -0.132 0.000 2.414 218 G HA2 -0.316 3.644 3.960 0.000 0.000 0.215 218 G HA3 -0.316 3.644 3.960 0.000 0.000 0.215 218 G C 1.522 176.300 174.900 -0.202 0.000 1.188 218 G CA 0.787 45.782 45.100 -0.176 0.000 0.783 218 G HN 0.499 nan 8.290 nan 0.000 0.537 219 Q N 0.274 119.951 119.800 -0.205 0.000 2.077 219 Q HA -0.213 4.128 4.340 0.000 0.000 0.206 219 Q C 2.383 178.176 176.000 -0.346 0.000 0.989 219 Q CA 2.123 57.716 55.803 -0.351 0.000 0.853 219 Q CB -0.236 28.311 28.738 -0.318 0.000 0.907 219 Q HN 0.658 nan 8.270 nan 0.000 0.418 220 E N -0.108 119.972 120.200 -0.201 0.000 2.058 220 E HA -0.205 4.145 4.350 0.000 0.000 0.194 220 E C 2.139 178.705 176.600 -0.057 0.000 0.997 220 E CA 1.297 57.625 56.400 -0.119 0.000 0.801 220 E CB -0.064 29.603 29.700 -0.055 0.000 0.746 220 E HN 0.315 nan 8.360 nan 0.000 0.450 221 R N 0.405 120.871 120.500 -0.056 0.000 2.236 221 R HA -0.003 4.337 4.340 0.000 0.000 0.208 221 R C 2.198 178.536 176.300 0.065 0.000 1.036 221 R CA 0.808 56.927 56.100 0.032 0.000 1.001 221 R CB -0.094 30.141 30.300 -0.108 0.000 0.896 221 R HN 0.376 nan 8.270 nan 0.000 0.464 222 I N -2.654 117.906 120.570 -0.016 0.000 4.018 222 I HA 0.129 4.299 4.170 0.000 0.000 0.337 222 I C 1.598 177.833 176.117 0.196 0.000 1.327 222 I CA 0.079 61.428 61.300 0.083 0.000 1.100 222 I CB 0.198 38.168 38.000 -0.051 0.000 1.025 222 I HN -0.130 nan 8.210 nan 0.000 0.396 223 T N -1.302 113.295 114.554 0.071 0.000 2.708 223 T HA -0.194 4.156 4.350 0.000 0.000 0.266 223 T C 2.020 176.850 174.700 0.216 0.000 1.037 223 T CA 1.825 64.002 62.100 0.129 0.000 1.146 223 T CB -0.685 68.172 68.868 -0.018 0.000 0.865 223 T HN 0.409 nan 8.240 nan 0.000 0.435 224 S N 1.619 117.428 115.700 0.182 0.000 2.368 224 S HA -0.016 4.455 4.470 0.000 0.000 0.225 224 S C 2.449 177.194 174.600 0.242 0.000 1.030 224 S CA 1.338 59.654 58.200 0.193 0.000 0.999 224 S CB -0.953 62.348 63.200 0.168 0.000 0.844 224 S HN 0.716 nan 8.310 nan 0.000 0.459 225 A N 0.402 123.372 122.820 0.251 0.000 1.930 225 A HA -0.029 4.291 4.320 0.000 0.000 0.217 225 A C 2.352 180.044 177.584 0.180 0.000 1.175 225 A CA 2.133 54.294 52.037 0.206 0.000 0.627 225 A CB -1.491 17.627 19.000 0.196 0.000 0.815 225 A HN 0.588 nan 8.150 nan 0.000 0.443 226 T N -0.071 114.656 114.554 0.287 0.000 2.684 226 T HA -0.166 4.184 4.350 0.000 0.000 0.267 226 T C 2.237 176.984 174.700 0.078 0.000 1.036 226 T CA 1.806 64.014 62.100 0.181 0.000 1.148 226 T CB -0.372 68.781 68.868 0.475 0.000 0.863 226 T HN 0.584 nan 8.240 nan 0.000 0.436 227 Q N -0.484 119.412 119.800 0.159 0.000 2.124 227 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 227 Q C 1.840 177.902 176.000 0.103 0.000 0.977 227 Q CA 1.517 57.387 55.803 0.112 0.000 0.850 227 Q CB -0.892 27.927 28.738 0.135 0.000 0.901 227 Q HN 0.905 nan 8.270 nan 0.000 0.429 228 W N 0.863 122.151 121.300 -0.021 0.000 2.358 228 W HA -0.114 4.546 4.660 0.000 0.000 0.303 228 W C 1.764 178.203 176.519 -0.133 0.000 1.208 228 W CA 1.484 58.809 57.345 -0.033 0.000 1.274 228 W CB -0.257 29.238 29.460 0.058 0.000 1.138 228 W HN 0.268 nan 8.180 nan 0.000 0.515 229 L N 0.284 121.544 121.223 0.062 0.000 2.046 229 L HA -0.221 4.120 4.340 0.000 0.000 0.208 229 L C 2.763 179.455 176.870 -0.296 0.000 1.077 229 L CA 1.900 56.609 54.840 -0.217 0.000 0.747 229 L CB -0.970 40.873 42.059 -0.359 0.000 0.896 229 L HN 0.003 nan 8.230 nan 0.000 0.432 230 R N 0.252 120.625 120.500 -0.211 0.000 2.066 230 R HA -0.149 4.191 4.340 0.000 0.000 0.232 230 R C 2.348 178.533 176.300 -0.191 0.000 1.131 230 R CA 1.383 57.378 56.100 -0.175 0.000 0.955 230 R CB -0.265 29.968 30.300 -0.112 0.000 0.851 230 R HN 0.320 nan 8.270 nan 0.000 0.432 231 A N 0.853 123.550 122.820 -0.205 0.000 1.972 231 A HA -0.118 4.202 4.320 0.000 0.000 0.219 231 A C 1.484 178.893 177.584 -0.292 0.000 1.169 231 A CA 1.491 53.401 52.037 -0.211 0.000 0.635 231 A CB -0.309 18.577 19.000 -0.189 0.000 0.810 231 A HN 0.422 nan 8.150 nan 0.000 0.446 232 N N -0.890 117.534 118.700 -0.461 0.000 2.270 232 N HA 0.142 4.883 4.740 0.000 0.000 0.198 232 N C 0.941 176.245 175.510 -0.343 0.000 1.117 232 N CA 0.824 53.571 53.050 -0.505 0.000 0.845 232 N CB 0.430 38.338 38.487 -0.965 0.000 0.980 232 N HN 0.567 nan 8.380 nan 0.000 0.486 233 G N 1.577 110.223 108.800 -0.256 0.000 2.249 233 G HA2 -0.264 3.696 3.960 0.000 0.000 0.273 233 G HA3 -0.264 3.696 3.960 0.000 0.000 0.273 233 G C 0.063 174.883 174.900 -0.134 0.000 1.036 233 G CA 0.508 45.511 45.100 -0.162 0.000 0.824 233 G HN 0.129 nan 8.290 nan 0.000 0.504 234 K N -0.506 119.780 120.400 -0.190 0.000 2.211 234 K HA 0.700 5.020 4.320 0.000 0.000 0.237 234 K C 0.311 176.863 176.600 -0.080 0.000 1.002 234 K CA -0.707 55.527 56.287 -0.088 0.000 0.885 234 K CB 1.137 33.508 32.500 -0.213 0.000 1.136 234 K HN 0.104 nan 8.250 nan 0.000 0.448 235 K N 0.328 120.754 120.400 0.044 0.000 2.259 235 K HA 0.598 4.918 4.320 0.000 0.000 0.252 235 K C 0.059 176.657 176.600 -0.004 0.000 0.936 235 K CA -0.768 55.508 56.287 -0.017 0.000 0.810 235 K CB 2.101 34.638 32.500 0.061 0.000 1.143 235 K HN 0.810 nan 8.250 nan 0.000 0.427 236 G N 1.022 109.706 108.800 -0.194 0.000 2.600 236 G HA2 0.783 4.744 3.960 0.000 0.000 0.303 236 G HA3 0.783 4.744 3.960 0.000 0.000 0.303 236 G C -1.280 173.666 174.900 0.077 0.000 1.253 236 G CA -0.608 44.381 45.100 -0.185 0.000 0.974 236 G HN 0.514 nan 8.290 nan 0.000 0.483 237 I N -0.144 120.478 120.570 0.088 0.000 2.802 237 I HA 0.416 4.587 4.170 0.000 0.000 0.298 237 I C -1.037 175.088 176.117 0.013 0.000 1.176 237 I CA -1.230 60.089 61.300 0.032 0.000 1.025 237 I CB 2.157 39.944 38.000 -0.355 0.000 1.243 237 I HN 0.184 nan 8.210 nan 0.000 0.424 238 I N 6.670 127.134 120.570 -0.177 0.000 2.281 238 I HA 0.203 4.373 4.170 0.000 0.000 0.293 238 I C 1.334 177.363 176.117 -0.146 0.000 1.085 238 I CA 0.307 61.458 61.300 -0.248 0.000 1.257 238 I CB 0.462 38.118 38.000 -0.572 0.000 1.430 238 I HN 0.817 nan 8.210 nan 0.000 0.489 239 G N 5.935 114.742 108.800 0.011 0.000 2.623 239 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 239 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 239 G C 0.481 175.364 174.900 -0.029 0.000 1.138 239 G CA 0.090 45.233 45.100 0.070 0.000 0.794 239 G HN 0.605 nan 8.290 nan 0.000 0.535 240 E N -0.792 119.280 120.200 -0.215 0.000 2.304 240 E HA 0.499 4.850 4.350 0.000 0.000 0.277 240 E C -1.586 174.756 176.600 -0.430 0.000 0.898 240 E CA -0.839 55.344 56.400 -0.361 0.000 0.764 240 E CB 2.374 31.668 29.700 -0.678 0.000 1.216 240 E HN 0.169 nan 8.360 nan 0.000 0.419 241 F N 0.567 120.074 119.950 -0.738 0.000 2.693 241 F HA 0.914 5.441 4.527 0.000 0.000 0.309 241 F C -1.609 173.520 175.800 -1.119 0.000 1.129 241 F CA -1.002 56.416 58.000 -0.971 0.000 0.948 241 F CB 1.110 39.727 39.000 -0.638 0.000 1.315 241 F HN 0.557 nan 8.300 nan 0.000 0.447 242 A N 0.520 122.602 122.820 -1.229 0.000 2.586 242 A HA 0.915 5.235 4.320 0.000 0.000 0.291 242 A C -1.044 175.966 177.584 -0.955 0.000 1.062 242 A CA -0.259 50.675 52.037 -1.838 0.000 0.666 242 A CB 1.091 18.740 19.000 -2.253 0.000 1.281 242 A HN 2.251 nan 8.150 nan 0.000 0.421 243 G N -0.951 107.464 108.800 -0.641 0.000 2.677 243 G HA2 0.691 4.651 3.960 0.000 0.000 0.291 243 G HA3 0.691 4.651 3.960 0.000 0.000 0.291 243 G C -0.008 175.067 174.900 0.292 0.000 1.435 243 G CA 0.214 45.260 45.100 -0.090 0.000 0.826 243 G HN 1.599 nan 8.290 nan 0.000 0.491 244 G N -0.880 108.139 108.800 0.364 0.000 2.594 244 G HA2 0.583 4.544 3.960 0.000 0.000 0.243 244 G HA3 0.583 4.544 3.960 0.000 0.000 0.243 244 G C 0.642 175.662 174.900 0.200 0.000 1.229 244 G CA 0.500 45.777 45.100 0.295 0.000 0.843 244 G HN 1.499 nan 8.290 nan 0.000 0.578 245 A N 1.332 124.237 122.820 0.142 0.000 2.990 245 A HA 0.527 4.847 4.320 0.000 0.000 0.282 245 A C -0.017 177.602 177.584 0.060 0.000 1.688 245 A CA -0.027 52.063 52.037 0.089 0.000 1.391 245 A CB -0.700 18.335 19.000 0.060 0.000 1.112 245 A HN 0.841 nan 8.150 nan 0.000 0.588 246 D N -1.186 119.253 120.400 0.064 0.000 2.639 246 D HA 0.181 4.822 4.640 0.000 0.000 0.271 246 D C 0.435 176.762 176.300 0.044 0.000 1.254 246 D CA -0.718 53.309 54.000 0.045 0.000 0.810 246 D CB 0.343 41.167 40.800 0.041 0.000 1.351 246 D HN 0.037 nan 8.370 nan 0.000 0.427 247 N N -0.186 118.534 118.700 0.033 0.000 2.084 247 N HA -0.159 4.581 4.740 0.000 0.000 0.190 247 N C 1.454 176.984 175.510 0.034 0.000 1.030 247 N CA 1.916 54.984 53.050 0.030 0.000 0.849 247 N CB -0.159 38.340 38.487 0.021 0.000 1.012 247 N HN 0.325 nan 8.380 nan 0.000 0.423 248 V N -0.196 119.737 119.914 0.031 0.000 2.343 248 V HA -0.262 3.858 4.120 0.000 0.000 0.247 248 V C 2.487 178.603 176.094 0.037 0.000 1.051 248 V CA 1.517 63.834 62.300 0.028 0.000 1.036 248 V CB -0.642 31.194 31.823 0.021 0.000 0.654 248 V HN 0.534 nan 8.190 nan 0.000 0.451 249 c N -0.249 118.382 118.600 0.051 0.000 2.446 249 c HA -0.125 4.446 4.570 0.000 0.000 0.277 249 c C 2.678 176.821 174.090 0.089 0.000 1.275 249 c CA 0.835 57.205 56.329 0.069 0.000 1.727 249 c CB -0.930 41.639 42.510 0.098 0.000 2.010 249 c HN 0.617 nan 8.230 nan 0.000 0.486 250 E N 0.341 120.591 120.200 0.084 0.000 2.077 250 E HA -0.165 4.185 4.350 0.000 0.000 0.193 250 E C 2.135 178.785 176.600 0.082 0.000 0.989 250 E CA 1.724 58.178 56.400 0.089 0.000 0.800 250 E CB -0.199 29.539 29.700 0.063 0.000 0.746 250 E HN 0.611 nan 8.360 nan 0.000 0.452 251 T N 0.749 115.339 114.554 0.060 0.000 2.777 251 T HA -0.141 4.209 4.350 0.000 0.000 0.266 251 T C 1.998 176.728 174.700 0.050 0.000 1.040 251 T CA 1.157 63.288 62.100 0.051 0.000 1.141 251 T CB -0.223 68.666 68.868 0.035 0.000 0.868 251 T HN 0.240 nan 8.240 nan 0.000 0.444 252 A N 1.059 123.904 122.820 0.041 0.000 1.933 252 A HA -0.019 4.301 4.320 0.000 0.000 0.218 252 A C 2.274 179.878 177.584 0.034 0.000 1.175 252 A CA 1.176 53.225 52.037 0.020 0.000 0.628 252 A CB -0.771 18.230 19.000 0.002 0.000 0.814 252 A HN 0.517 nan 8.150 nan 0.000 0.444 253 I N -0.747 119.878 120.570 0.091 0.000 2.142 253 I HA -0.222 3.948 4.170 0.000 0.000 0.240 253 I C 2.646 178.837 176.117 0.123 0.000 1.078 253 I CA 1.778 63.170 61.300 0.153 0.000 1.343 253 I CB -0.674 37.500 38.000 0.291 0.000 1.046 253 I HN 0.234 nan 8.210 nan 0.000 0.405 254 T N 0.446 115.087 114.554 0.144 0.000 2.684 254 T HA -0.157 4.193 4.350 0.000 0.000 0.267 254 T C 1.904 176.684 174.700 0.134 0.000 1.036 254 T CA 1.627 63.834 62.100 0.178 0.000 1.148 254 T CB -0.788 68.169 68.868 0.149 0.000 0.863 254 T HN 0.604 nan 8.240 nan 0.000 0.436 255 G N 0.902 109.751 108.800 0.080 0.000 2.440 255 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 255 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 255 G C 1.570 176.498 174.900 0.047 0.000 1.154 255 G CA 0.950 46.088 45.100 0.063 0.000 0.767 255 G HN 0.448 nan 8.290 nan 0.000 0.552 256 M N -0.165 119.422 119.600 -0.021 0.000 2.132 256 M HA 0.104 4.584 4.480 0.000 0.000 0.263 256 M C 2.442 178.675 176.300 -0.112 0.000 1.065 256 M CA 1.219 56.460 55.300 -0.098 0.000 1.122 256 M CB -0.131 32.342 32.600 -0.213 0.000 1.365 256 M HN 0.202 nan 8.290 nan 0.000 0.411 257 L N -0.175 120.955 121.223 -0.156 0.000 2.093 257 L HA -0.214 4.126 4.340 0.000 0.000 0.208 257 L C 1.927 178.788 176.870 -0.014 0.000 1.085 257 L CA 0.917 55.599 54.840 -0.265 0.000 0.755 257 L CB -0.907 40.803 42.059 -0.582 0.000 0.904 257 L HN 0.275 nan 8.230 nan 0.000 0.435 258 D N -0.760 119.719 120.400 0.133 0.000 2.144 258 D HA -0.225 4.416 4.640 0.000 0.000 0.200 258 D C 1.897 178.298 176.300 0.168 0.000 0.978 258 D CA 1.174 55.304 54.000 0.217 0.000 0.833 258 D CB -0.163 40.758 40.800 0.201 0.000 0.961 258 D HN 0.291 nan 8.370 nan 0.000 0.470 259 Y N 1.041 121.361 120.300 0.033 0.000 2.145 259 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 259 Y C 2.343 178.281 175.900 0.063 0.000 1.145 259 Y CA 1.538 59.657 58.100 0.032 0.000 1.148 259 Y CB -0.256 38.201 38.460 -0.006 0.000 0.981 259 Y HN -0.131 nan 8.280 nan 0.000 0.507 260 M N -0.332 119.284 119.600 0.026 0.000 2.149 260 M HA -0.213 4.267 4.480 0.000 0.000 0.261 260 M C 2.364 178.808 176.300 0.241 0.000 1.064 260 M CA 1.706 57.016 55.300 0.017 0.000 1.102 260 M CB -0.461 32.003 32.600 -0.227 0.000 1.369 260 M HN 0.428 nan 8.290 nan 0.000 0.408 261 A N 0.026 122.969 122.820 0.204 0.000 2.067 261 A HA -0.115 4.205 4.320 0.000 0.000 0.219 261 A C 2.161 179.718 177.584 -0.045 0.000 1.158 261 A CA 1.809 53.835 52.037 -0.018 0.000 0.661 261 A CB -0.981 18.009 19.000 -0.016 0.000 0.801 261 A HN 0.600 nan 8.150 nan 0.000 0.452 262 Q N -0.486 119.289 119.800 -0.042 0.000 2.403 262 Q HA 0.112 4.452 4.340 0.000 0.000 0.203 262 Q C 0.705 176.648 176.000 -0.095 0.000 0.932 262 Q CA 0.820 56.575 55.803 -0.080 0.000 0.945 262 Q CB -0.536 28.146 28.738 -0.093 0.000 1.045 262 Q HN 0.709 nan 8.270 nan 0.000 0.511 263 N N -0.220 118.453 118.700 -0.045 0.000 2.588 263 N HA 0.019 4.759 4.740 0.000 0.000 0.298 263 N C 0.493 176.071 175.510 0.114 0.000 1.718 263 N CA 0.743 53.795 53.050 0.003 0.000 0.888 263 N CB 1.223 39.703 38.487 -0.012 0.000 1.389 263 N HN 0.534 nan 8.380 nan 0.000 0.491 264 T N -2.431 112.170 114.554 0.078 0.000 3.118 264 T HA -0.093 4.257 4.350 0.000 0.000 0.260 264 T C 1.358 176.077 174.700 0.031 0.000 1.139 264 T CA 0.557 62.722 62.100 0.108 0.000 1.085 264 T CB -0.018 68.868 68.868 0.030 0.000 0.934 264 T HN 0.145 nan 8.240 nan 0.000 0.518 265 D N 2.436 122.827 120.400 -0.014 0.000 2.218 265 D HA -0.127 4.513 4.640 0.000 0.000 0.204 265 D C 1.946 178.196 176.300 -0.083 0.000 0.976 265 D CA 1.535 55.507 54.000 -0.046 0.000 0.853 265 D CB -0.473 40.293 40.800 -0.056 0.000 0.939 265 D HN 0.587 nan 8.370 nan 0.000 0.481 266 V N -4.742 115.089 119.914 -0.138 0.000 3.307 266 V HA 0.335 4.455 4.120 0.000 0.000 0.244 266 V C 0.476 176.365 176.094 -0.340 0.000 1.196 266 V CA -0.748 61.372 62.300 -0.300 0.000 1.132 266 V CB -0.842 30.691 31.823 -0.485 0.000 0.875 266 V HN 0.019 nan 8.190 nan 0.000 0.468 267 W N 2.442 123.744 121.300 0.003 0.000 2.332 267 W HA 0.551 5.212 4.660 0.000 0.000 0.306 267 W C 1.591 178.148 176.519 0.063 0.000 1.149 267 W CA 0.121 57.468 57.345 0.002 0.000 1.271 267 W CB 1.550 31.010 29.460 -0.000 0.000 1.243 267 W HN 0.162 nan 8.180 nan 0.000 0.459 268 T N 0.286 115.008 114.554 0.280 0.000 3.081 268 T HA 0.475 4.826 4.350 0.000 0.000 0.255 268 T C 0.885 175.719 174.700 0.223 0.000 1.113 268 T CA 0.603 62.811 62.100 0.180 0.000 1.082 268 T CB 0.094 69.052 68.868 0.150 0.000 0.939 268 T HN 0.686 nan 8.240 nan 0.000 0.506 269 G N 0.275 109.112 108.800 0.061 0.000 2.302 269 G HA2 0.505 4.465 3.960 0.000 0.000 0.264 269 G HA3 0.505 4.465 3.960 0.000 0.000 0.264 269 G C -1.584 172.994 174.900 -0.537 0.000 1.335 269 G CA -0.362 44.523 45.100 -0.359 0.000 0.982 269 G HN 1.085 nan 8.290 nan 0.000 0.473 270 A N -0.939 121.480 122.820 -0.669 0.000 2.589 270 A HA 0.819 5.139 4.320 0.000 0.000 0.296 270 A C -1.206 176.031 177.584 -0.577 0.000 1.062 270 A CA -0.414 51.173 52.037 -0.751 0.000 0.686 270 A CB 1.223 19.518 19.000 -1.177 0.000 1.282 270 A HN 1.424 nan 8.150 nan 0.000 0.404 271 I N 1.886 122.357 120.570 -0.165 0.000 2.500 271 I HA 0.248 4.419 4.170 0.000 0.000 0.286 271 I C -0.410 175.774 176.117 0.111 0.000 1.063 271 I CA -0.339 60.947 61.300 -0.024 0.000 1.062 271 I CB 1.500 39.500 38.000 -0.000 0.000 1.223 271 I HN 0.832 nan 8.210 nan 0.000 0.435 272 W N 7.330 128.515 121.300 -0.191 0.000 2.158 272 W HA 0.066 4.727 4.660 0.001 0.000 0.339 272 W C -0.924 175.492 176.519 -0.172 0.000 1.294 272 W CA -0.085 56.975 57.345 -0.476 0.000 1.231 272 W CB 1.370 30.594 29.460 -0.393 0.000 1.143 272 W HN 0.617 nan 8.180 nan 0.000 0.571 273 W N 6.431 127.183 121.300 -0.914 0.000 2.294 273 W HA 0.531 5.191 4.660 0.001 0.000 0.314 273 W C -1.527 174.657 176.519 -0.558 0.000 1.044 273 W CA -0.382 56.678 57.345 -0.474 0.000 1.284 273 W CB 0.830 30.141 29.460 -0.248 0.000 1.231 273 W HN 0.504 nan 8.180 nan 0.000 0.419 274 A N 3.800 126.395 122.820 -0.376 0.000 2.605 274 A HA 0.755 5.076 4.320 0.000 0.000 0.294 274 A C -1.541 176.005 177.584 -0.063 0.000 1.062 274 A CA -0.417 51.344 52.037 -0.461 0.000 0.682 274 A CB 0.861 19.027 19.000 -1.390 0.000 1.278 274 A HN 0.839 nan 8.150 nan 0.000 0.410 275 A N -0.133 122.761 122.820 0.125 0.000 2.298 275 A HA 1.023 5.343 4.320 0.000 0.000 0.302 275 A C 0.685 178.499 177.584 0.384 0.000 1.177 275 A CA 0.009 52.194 52.037 0.247 0.000 0.912 275 A CB 0.751 19.877 19.000 0.210 0.000 1.331 275 A HN 2.905 nan 8.150 nan 0.000 0.504 276 G N -2.326 106.641 108.800 0.279 0.000 2.334 276 G HA2 0.278 4.238 3.960 0.000 0.000 0.566 276 G HA3 0.278 4.238 3.960 0.000 0.000 0.566 276 G C -2.870 172.034 174.900 0.007 0.000 1.413 276 G CA -0.011 45.118 45.100 0.049 0.000 0.993 276 G HN 0.522 nan 8.290 nan 0.000 0.642 277 P HA 0.192 nan 4.420 nan 0.000 0.251 277 P C 0.286 177.657 177.300 0.118 0.000 1.223 277 P CA 0.685 63.751 63.100 -0.057 0.000 0.796 277 P CB 0.236 31.834 31.700 -0.169 0.000 1.068 278 W N -1.373 119.690 121.300 -0.396 0.000 2.570 278 W HA 0.366 5.026 4.660 0.000 0.000 0.410 278 W C 0.386 176.764 176.519 -0.235 0.000 0.889 278 W CA -0.894 56.237 57.345 -0.356 0.000 2.386 278 W CB -1.145 27.984 29.460 -0.552 0.000 1.228 278 W HN 0.000 nan 8.180 nan 0.000 0.692 279 W N -0.015 121.408 121.300 0.205 0.000 2.872 279 W HA 0.297 4.957 4.660 0.000 0.000 0.266 279 W C 1.974 178.598 176.519 0.176 0.000 1.276 279 W CA 1.026 58.482 57.345 0.186 0.000 1.471 279 W CB -0.166 29.421 29.460 0.211 0.000 1.071 279 W HN 0.069 nan 8.180 nan 0.000 0.619 280 G N 1.708 110.719 108.800 0.351 0.000 2.611 280 G HA2 -0.394 3.566 3.960 0.000 0.000 0.301 280 G HA3 -0.394 3.566 3.960 0.000 0.000 0.301 280 G C 0.311 175.363 174.900 0.254 0.000 1.233 280 G CA 0.936 46.177 45.100 0.235 0.000 0.993 280 G HN 0.161 nan 8.290 nan 0.000 0.553 281 D N 0.387 120.908 120.400 0.202 0.000 2.323 281 D HA 0.190 4.830 4.640 0.000 0.000 0.239 281 D C 0.824 177.242 176.300 0.196 0.000 1.129 281 D CA 0.014 54.112 54.000 0.163 0.000 0.865 281 D CB -0.376 40.487 40.800 0.104 0.000 0.913 281 D HN 0.372 nan 8.370 nan 0.000 0.517 282 Y N 2.001 122.377 120.300 0.127 0.000 2.987 282 Y HA -0.186 4.364 4.550 0.001 0.000 0.339 282 Y C 1.709 177.566 175.900 -0.070 0.000 1.272 282 Y CA -0.456 57.672 58.100 0.045 0.000 1.562 282 Y CB 0.336 38.840 38.460 0.073 0.000 1.253 282 Y HN 0.031 nan 8.280 nan 0.000 0.604 283 I N 1.660 121.921 120.570 -0.515 0.000 2.530 283 I HA -0.231 3.939 4.170 0.000 0.000 0.257 283 I C 0.553 176.333 176.117 -0.562 0.000 1.179 283 I CA 1.386 62.329 61.300 -0.596 0.000 1.440 283 I CB -0.486 37.030 38.000 -0.807 0.000 1.087 283 I HN 0.366 nan 8.210 nan 0.000 0.440 284 F N 1.129 120.533 119.950 -0.911 0.000 2.668 284 F HA 0.356 4.884 4.527 0.000 0.000 0.301 284 F C 1.219 176.952 175.800 -0.112 0.000 1.106 284 F CA -1.220 56.508 58.000 -0.454 0.000 1.289 284 F CB -0.636 37.994 39.000 -0.616 0.000 1.006 284 F HN -0.105 nan 8.300 nan 0.000 0.535 285 S N 1.294 117.019 115.700 0.041 0.000 2.498 285 S HA 0.103 4.573 4.470 0.000 0.000 0.281 285 S C 1.006 175.719 174.600 0.189 0.000 1.265 285 S CA -0.268 58.017 58.200 0.142 0.000 1.071 285 S CB 0.342 63.687 63.200 0.241 0.000 0.894 285 S HN 0.316 nan 8.310 nan 0.000 0.491 286 M N 4.398 124.115 119.600 0.196 0.000 2.453 286 M HA 0.390 4.870 4.480 0.000 0.000 0.239 286 M C 0.091 176.487 176.300 0.160 0.000 1.151 286 M CA -0.004 55.383 55.300 0.144 0.000 0.989 286 M CB -0.200 32.453 32.600 0.089 0.000 1.548 286 M HN 0.652 nan 8.290 nan 0.000 0.479 287 E N 2.042 122.329 120.200 0.146 0.000 2.217 287 E HA 0.238 4.588 4.350 0.000 0.000 0.279 287 E C -2.425 174.063 176.600 -0.188 0.000 1.068 287 E CA -2.175 54.251 56.400 0.043 0.000 0.882 287 E CB 0.509 30.294 29.700 0.142 0.000 1.039 287 E HN 0.171 nan 8.360 nan 0.000 0.418 288 P HA 0.032 nan 4.420 nan 0.000 0.269 288 P C -0.394 176.694 177.300 -0.353 0.000 1.215 288 P CA 0.044 62.576 63.100 -0.946 0.000 0.780 288 P CB 0.636 31.807 31.700 -0.882 0.000 0.898 289 D N 0.419 120.680 120.400 -0.232 0.000 2.360 289 D HA 0.019 4.660 4.640 0.000 0.000 0.210 289 D C 0.406 176.763 176.300 0.095 0.000 1.047 289 D CA 0.656 54.557 54.000 -0.166 0.000 0.854 289 D CB -0.012 40.787 40.800 -0.001 0.000 0.936 289 D HN 0.284 nan 8.370 nan 0.000 0.514 290 N N 0.061 118.803 118.700 0.070 0.000 2.177 290 N HA 0.094 4.835 4.740 0.000 0.000 0.218 290 N C 0.774 176.372 175.510 0.146 0.000 1.182 290 N CA -0.044 53.082 53.050 0.126 0.000 0.882 290 N CB 1.343 39.881 38.487 0.085 0.000 1.052 290 N HN -0.032 nan 8.380 nan 0.000 0.519 291 G N 0.781 109.680 108.800 0.165 0.000 2.441 291 G HA2 0.137 4.098 3.960 0.000 0.000 0.243 291 G HA3 0.137 4.098 3.960 0.000 0.000 0.243 291 G C 1.219 176.220 174.900 0.169 0.000 1.281 291 G CA -0.478 44.730 45.100 0.179 0.000 0.854 291 G HN 0.190 nan 8.290 nan 0.000 0.560 292 I N 1.932 122.576 120.570 0.123 0.000 2.286 292 I HA -0.200 3.970 4.170 0.000 0.000 0.248 292 I C 2.702 178.850 176.117 0.053 0.000 1.115 292 I CA 1.711 63.059 61.300 0.080 0.000 1.392 292 I CB 0.117 38.152 38.000 0.059 0.000 1.065 292 I HN 0.535 nan 8.210 nan 0.000 0.418 293 A N -0.397 122.459 122.820 0.060 0.000 1.968 293 A HA -0.266 4.055 4.320 0.000 0.000 0.217 293 A C 2.163 179.665 177.584 -0.137 0.000 1.169 293 A CA 1.147 53.139 52.037 -0.076 0.000 0.638 293 A CB -0.992 17.970 19.000 -0.065 0.000 0.812 293 A HN 0.620 nan 8.150 nan 0.000 0.446 294 Y N 0.704 120.938 120.300 -0.110 0.000 2.207 294 Y HA -0.251 4.299 4.550 0.000 0.000 0.287 294 Y C 2.428 178.285 175.900 -0.071 0.000 1.156 294 Y CA 2.380 60.426 58.100 -0.089 0.000 1.182 294 Y CB -0.180 38.270 38.460 -0.017 0.000 0.979 294 Y HN 0.438 nan 8.280 nan 0.000 0.521 295 Q N -1.060 118.691 119.800 -0.082 0.000 2.123 295 Q HA -0.107 4.233 4.340 0.000 0.000 0.196 295 Q C 2.044 177.957 176.000 -0.145 0.000 0.958 295 Q CA 1.340 57.060 55.803 -0.138 0.000 0.841 295 Q CB 0.054 28.793 28.738 0.001 0.000 0.915 295 Q HN 0.586 nan 8.270 nan 0.000 0.455 296 Q N -0.752 118.985 119.800 -0.104 0.000 2.378 296 Q HA 0.104 4.444 4.340 0.000 0.000 0.229 296 Q C 1.751 177.685 176.000 -0.110 0.000 0.882 296 Q CA 0.098 55.851 55.803 -0.083 0.000 0.936 296 Q CB 0.867 29.587 28.738 -0.031 0.000 1.092 296 Q HN 0.266 nan 8.270 nan 0.000 0.535 297 I N 0.205 120.668 120.570 -0.180 0.000 2.628 297 I HA -0.111 4.060 4.170 0.000 0.000 0.255 297 I C 2.118 178.078 176.117 -0.261 0.000 1.119 297 I CA 0.526 61.676 61.300 -0.248 0.000 1.448 297 I CB -0.674 37.032 38.000 -0.489 0.000 1.133 297 I HN 0.213 nan 8.210 nan 0.000 0.438 298 L N 2.747 123.785 121.223 -0.308 0.000 2.081 298 L HA -0.102 4.238 4.340 0.000 0.000 0.212 298 L C -0.665 176.093 176.870 -0.186 0.000 1.080 298 L CA 2.378 57.063 54.840 -0.257 0.000 0.754 298 L CB -1.759 40.102 42.059 -0.331 0.000 0.893 298 L HN 0.066 nan 8.230 nan 0.000 0.433 299 P HA -0.125 nan 4.420 nan 0.000 0.221 299 P C 1.616 178.861 177.300 -0.091 0.000 1.145 299 P CA 1.701 64.724 63.100 -0.127 0.000 0.795 299 P CB -0.218 31.413 31.700 -0.113 0.000 0.775 300 I N -5.578 114.956 120.570 -0.060 0.000 3.793 300 I HA 0.084 4.254 4.170 0.000 0.000 0.315 300 I C 1.352 177.522 176.117 0.089 0.000 1.275 300 I CA 0.634 61.938 61.300 0.006 0.000 1.214 300 I CB -0.488 37.540 38.000 0.048 0.000 1.018 300 I HN -0.155 nan 8.210 nan 0.000 0.439 301 L N 0.904 122.151 121.223 0.040 0.000 2.408 301 L HA 0.051 4.391 4.340 0.000 0.000 0.215 301 L C 2.709 179.530 176.870 -0.082 0.000 1.081 301 L CA 1.025 55.917 54.840 0.087 0.000 0.840 301 L CB -0.788 41.289 42.059 0.030 0.000 1.002 301 L HN 0.325 nan 8.230 nan 0.000 0.468 302 T N -1.599 112.877 114.554 -0.130 0.000 2.721 302 T HA -0.142 4.208 4.350 0.000 0.000 0.268 302 T C -0.499 174.063 174.700 -0.231 0.000 1.038 302 T CA 1.026 63.031 62.100 -0.158 0.000 1.145 302 T CB -1.907 66.883 68.868 -0.130 0.000 0.858 302 T HN 0.174 nan 8.240 nan 0.000 0.459 303 P HA -0.039 nan 4.420 nan 0.000 0.223 303 P C 0.430 177.358 177.300 -0.622 0.000 1.144 303 P CA 0.880 63.666 63.100 -0.524 0.000 0.783 303 P CB -0.306 30.952 31.700 -0.737 0.000 0.771 304 Y N -1.968 118.230 120.300 -0.170 0.000 2.482 304 Y HA 0.180 4.730 4.550 0.001 0.000 0.270 304 Y C 1.375 177.182 175.900 -0.156 0.000 1.152 304 Y CA -0.141 57.865 58.100 -0.158 0.000 1.292 304 Y CB -0.408 37.973 38.460 -0.132 0.000 1.070 304 Y HN -0.126 nan 8.280 nan 0.000 0.528 305 L N 0.000 121.169 121.223 -0.090 0.000 2.949 305 L HA 0.000 4.340 4.340 0.000 0.000 0.249 305 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 305 L CB 0.000 42.022 42.059 -0.061 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502