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 2q3u_1_A DATA FIRST_RESID 5 DATA SEQUENCE RESPAEHGYY XPAEWDSHAQ TWIGWPERQD NWRHNALPAQ RVFAGVAKAI DATA SEQUENCE SKFEPVTVCA SPAQWENARK QLPEDIRVVE XSXNDSWFRD SGPTFIVRKR DATA SEQUENCE XXXXXXXNRN IAGIDWNFNA WGGANDGCYN DWSHDLLVSR KILALERIPR DATA SEQUENCE FQHSXILEGG SIHVDGEGTC LVTEECLLNK NRNPHXSKEQ IEEELKKYLG DATA SEQUENCE VQSFIWLPRG LYGDEDTNGH IDNXCCFARP GVVLLSWTDD ETDPQYERSV DATA SEQUENCE EALSVLSNSI DARGRKIQVI KLYIPEPLYX TEEESSGITQ DGEAIPRLAG DATA SEQUENCE TRLAASYVNF YIANGGIIAP QFGDPIRDKE AIRVLSDTFP HHSVVGIENA DATA SEQUENCE REIVLAGGNI HCITQQQPAE PT 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.372 176.300 0.119 0.000 0.893 5 R CA 0.000 56.143 56.100 0.071 0.000 0.921 5 R CB 0.000 30.328 30.300 0.046 0.000 0.687 6 E N 0.780 121.069 120.200 0.148 0.000 2.398 6 E HA 0.142 4.493 4.350 0.002 0.000 0.263 6 E C 0.439 177.179 176.600 0.232 0.000 1.046 6 E CA 0.184 56.697 56.400 0.189 0.000 0.908 6 E CB 0.803 30.668 29.700 0.275 0.000 0.963 6 E HN 0.344 nan 8.360 nan 0.000 0.431 7 S N 1.848 117.586 115.700 0.063 0.000 2.713 7 S HA 0.285 4.756 4.470 0.002 0.000 0.283 7 S C -2.073 172.329 174.600 -0.330 0.000 1.161 7 S CA -1.391 56.631 58.200 -0.298 0.000 0.999 7 S CB 1.637 64.641 63.200 -0.328 0.000 1.039 7 S HN 0.153 nan 8.310 nan 0.000 0.548 8 P HA 0.083 nan 4.420 nan 0.000 0.219 8 P C 1.538 178.742 177.300 -0.162 0.000 1.150 8 P CA 1.647 64.297 63.100 -0.750 0.000 0.814 8 P CB -0.197 30.952 31.700 -0.918 0.000 0.787 9 A N 0.404 123.122 122.820 -0.170 0.000 1.940 9 A HA -0.254 4.067 4.320 0.002 0.000 0.219 9 A C 1.967 179.528 177.584 -0.037 0.000 1.176 9 A CA 1.690 53.700 52.037 -0.046 0.000 0.631 9 A CB -1.209 17.770 19.000 -0.034 0.000 0.814 9 A HN 0.244 nan 8.150 nan 0.000 0.446 10 E N -1.163 118.989 120.200 -0.080 0.000 2.347 10 E HA -0.122 4.229 4.350 0.002 0.000 0.196 10 E C 0.874 177.314 176.600 -0.268 0.000 1.008 10 E CA 0.837 57.138 56.400 -0.166 0.000 0.852 10 E CB -0.135 29.433 29.700 -0.220 0.000 0.783 10 E HN 0.747 nan 8.360 nan 0.000 0.505 11 H N -1.257 117.870 119.070 0.095 0.000 2.755 11 H HA 0.204 4.761 4.556 0.002 0.000 0.273 11 H C 1.313 176.590 175.328 -0.085 0.000 1.055 11 H CA 0.685 56.799 56.048 0.110 0.000 1.191 11 H CB 1.528 31.550 29.762 0.432 0.000 1.536 11 H HN 0.330 nan 8.280 nan 0.000 0.529 12 G N 0.709 109.527 108.800 0.030 0.000 2.217 12 G HA2 -0.279 3.682 3.960 0.002 0.000 0.246 12 G HA3 -0.279 3.682 3.960 0.002 0.000 0.246 12 G C -0.178 174.737 174.900 0.026 0.000 0.990 12 G CA -0.133 44.953 45.100 -0.022 0.000 0.627 12 G HN 0.319 nan 8.290 nan 0.000 0.522 13 Y N 0.391 120.723 120.300 0.054 0.000 2.300 13 Y HA 0.596 5.147 4.550 0.002 0.000 0.328 13 Y C 0.818 176.718 175.900 0.001 0.000 1.270 13 Y CA 0.285 58.350 58.100 -0.058 0.000 1.352 13 Y CB 0.588 38.959 38.460 -0.149 0.000 1.286 13 Y HN 0.501 nan 8.280 nan 0.000 0.536 17 A N 0.067 122.766 122.820 -0.202 0.000 2.346 17 A HA 0.272 4.593 4.320 0.002 0.000 0.252 17 A C 1.181 178.477 177.584 -0.480 0.000 1.089 17 A CA 0.404 52.050 52.037 -0.652 0.000 0.797 17 A CB 0.178 18.172 19.000 -1.676 0.000 1.047 17 A HN 0.734 nan 8.150 nan 0.000 0.494 18 E N -0.342 119.571 120.200 -0.478 0.000 2.338 18 E HA -0.149 4.202 4.350 0.002 0.000 0.197 18 E C 1.144 177.803 176.600 0.099 0.000 1.007 18 E CA 1.627 58.014 56.400 -0.021 0.000 0.849 18 E CB -0.110 29.626 29.700 0.059 0.000 0.774 18 E HN 0.854 nan 8.360 nan 0.000 0.506 19 W N 0.281 121.691 121.300 0.184 0.000 2.770 19 W HA 0.263 4.924 4.660 0.002 0.000 0.256 19 W C 0.227 176.793 176.519 0.078 0.000 1.291 19 W CA -0.416 57.015 57.345 0.143 0.000 1.396 19 W CB -0.440 29.133 29.460 0.188 0.000 1.114 19 W HN -0.234 nan 8.180 nan 0.000 0.637 20 D N 1.062 121.620 120.400 0.263 0.000 2.363 20 D HA 0.042 4.683 4.640 0.002 0.000 0.240 20 D C 0.399 176.755 176.300 0.092 0.000 1.236 20 D CA 0.127 54.269 54.000 0.235 0.000 0.927 20 D CB 0.820 41.738 40.800 0.196 0.000 1.150 20 D HN -0.110 nan 8.370 nan 0.000 0.458 21 S N -0.371 115.388 115.700 0.099 0.000 2.572 21 S HA 0.090 4.561 4.470 0.002 0.000 0.279 21 S C -0.683 174.029 174.600 0.188 0.000 1.341 21 S CA -0.072 58.152 58.200 0.040 0.000 1.043 21 S CB 0.035 63.276 63.200 0.067 0.000 0.887 21 S HN 0.349 nan 8.310 nan 0.000 0.516 22 H N 1.922 121.029 119.070 0.062 0.000 2.538 22 H HA 0.519 5.076 4.556 0.002 0.000 0.353 22 H C 0.967 176.317 175.328 0.037 0.000 1.109 22 H CA -0.660 55.416 56.048 0.047 0.000 1.192 22 H CB 1.719 31.526 29.762 0.076 0.000 1.555 22 H HN 0.760 nan 8.280 nan 0.000 0.518 23 A N 3.154 126.061 122.820 0.145 0.000 1.845 23 A HA -0.119 4.202 4.320 0.002 0.000 0.215 23 A C 0.780 178.411 177.584 0.078 0.000 1.195 23 A CA 1.754 53.836 52.037 0.075 0.000 0.616 23 A CB -0.138 18.875 19.000 0.022 0.000 0.832 23 A HN 0.830 nan 8.150 nan 0.000 0.443 24 Q N -4.007 115.831 119.800 0.065 0.000 2.782 24 Q HA 0.557 4.898 4.340 0.002 0.000 0.308 24 Q C -1.539 174.494 176.000 0.056 0.000 0.883 24 Q CA -0.840 54.979 55.803 0.027 0.000 0.755 24 Q CB 0.874 29.535 28.738 -0.128 0.000 1.454 24 Q HN 0.035 nan 8.270 nan 0.000 0.452 25 T N 0.572 115.145 114.554 0.033 0.000 2.829 25 T HA 0.532 4.883 4.350 0.002 0.000 0.280 25 T C -1.539 173.127 174.700 -0.057 0.000 0.999 25 T CA -0.374 61.791 62.100 0.108 0.000 0.983 25 T CB 0.520 69.509 68.868 0.201 0.000 0.968 25 T HN 0.383 nan 8.240 nan 0.000 0.446 26 W N 2.547 123.905 121.300 0.096 0.000 2.438 26 W HA 0.747 5.409 4.660 0.002 0.000 0.324 26 W C -0.212 176.384 176.519 0.128 0.000 1.119 26 W CA -0.627 56.820 57.345 0.170 0.000 1.221 26 W CB 0.698 30.342 29.460 0.306 0.000 1.253 26 W HN 0.381 nan 8.180 nan 0.000 0.555 27 I N 1.985 122.706 120.570 0.251 0.000 2.722 27 I HA 0.495 4.666 4.170 0.002 0.000 0.295 27 I C 0.667 176.619 176.117 -0.276 0.000 1.161 27 I CA -0.762 60.554 61.300 0.028 0.000 1.032 27 I CB 1.925 39.927 38.000 0.002 0.000 1.244 27 I HN 0.568 nan 8.210 nan 0.000 0.421 28 G N 3.600 111.956 108.800 -0.741 0.000 2.582 28 G HA2 0.315 4.276 3.960 0.002 0.000 0.232 28 G HA3 0.315 4.276 3.960 0.002 0.000 0.232 28 G C -1.588 173.213 174.900 -0.164 0.000 1.458 28 G CA -0.245 44.273 45.100 -0.969 0.000 1.062 28 G HN 0.659 nan 8.290 nan 0.000 0.566 29 W N 0.856 121.882 121.300 -0.457 0.000 3.326 29 W HA 0.390 5.051 4.660 0.002 0.000 0.333 29 W C -2.768 173.333 176.519 -0.696 0.000 1.108 29 W CA -1.741 55.275 57.345 -0.548 0.000 1.245 29 W CB 2.224 31.484 29.460 -0.333 0.000 1.331 29 W HN 0.336 nan 8.180 nan 0.000 0.464 30 P HA 0.184 nan 4.420 nan 0.000 0.278 30 P C -0.455 176.306 177.300 -0.899 0.000 1.238 30 P CA 0.631 62.840 63.100 -1.486 0.000 0.794 30 P CB 2.601 32.581 31.700 -2.867 0.000 0.955 31 E N 1.398 121.392 120.200 -0.343 0.000 3.027 31 E HA 0.024 4.376 4.350 0.002 0.000 0.221 31 E C 0.186 176.866 176.600 0.134 0.000 1.070 31 E CA -0.233 56.126 56.400 -0.069 0.000 1.705 31 E CB 0.315 30.028 29.700 0.022 0.000 1.998 31 E HN 0.415 nan 8.360 nan 0.000 0.976 32 R N 1.895 122.555 120.500 0.267 0.000 2.449 32 R HA 0.098 4.439 4.340 0.002 0.000 0.296 32 R C 0.405 176.818 176.300 0.189 0.000 1.047 32 R CA 0.145 56.361 56.100 0.193 0.000 1.018 32 R CB 0.539 30.921 30.300 0.138 0.000 0.962 32 R HN 0.187 nan 8.270 nan 0.000 0.428 33 Q N 1.387 121.257 119.800 0.115 0.000 2.224 33 Q HA -0.162 4.179 4.340 0.002 0.000 0.203 33 Q C 0.609 176.634 176.000 0.041 0.000 0.970 33 Q CA 1.735 57.589 55.803 0.085 0.000 0.865 33 Q CB 0.075 28.850 28.738 0.061 0.000 0.922 33 Q HN 0.820 nan 8.270 nan 0.000 0.445 34 D N -0.830 119.588 120.400 0.031 0.000 2.363 34 D HA -0.116 4.525 4.640 0.002 0.000 0.226 34 D C 0.887 177.162 176.300 -0.042 0.000 1.020 34 D CA 0.590 54.594 54.000 0.006 0.000 0.892 34 D CB -0.187 40.632 40.800 0.032 0.000 0.900 34 D HN 0.217 nan 8.370 nan 0.000 0.531 35 N N -1.474 117.160 118.700 -0.109 0.000 2.211 35 N HA 0.048 4.789 4.740 0.002 0.000 0.216 35 N C -0.874 174.331 175.510 -0.508 0.000 1.240 35 N CA -0.293 52.558 53.050 -0.333 0.000 0.895 35 N CB 0.676 38.896 38.487 -0.445 0.000 1.102 35 N HN 0.014 nan 8.380 nan 0.000 0.498 36 W N 3.682 124.982 121.300 0.000 0.000 2.463 36 W HA 0.416 5.077 4.660 0.002 0.000 0.316 36 W C -0.153 176.335 176.519 -0.052 0.000 1.004 36 W CA -1.062 56.260 57.345 -0.038 0.000 1.309 36 W CB 0.828 30.220 29.460 -0.113 0.000 1.288 36 W HN -0.079 nan 8.180 nan 0.000 0.423 37 R N 2.682 123.264 120.500 0.136 0.000 2.756 37 R HA -0.002 4.339 4.340 0.002 0.000 0.264 37 R C 0.012 176.328 176.300 0.027 0.000 1.026 37 R CA 0.228 56.308 56.100 -0.034 0.000 1.121 37 R CB 0.188 30.436 30.300 -0.086 0.000 0.999 37 R HN 0.668 nan 8.270 nan 0.000 0.449 38 H N 1.113 120.222 119.070 0.065 0.000 2.756 38 H HA -0.166 4.391 4.556 0.002 0.000 0.315 38 H C -0.367 174.983 175.328 0.036 0.000 1.210 38 H CA 0.931 57.006 56.048 0.045 0.000 1.150 38 H CB -1.839 27.945 29.762 0.037 0.000 1.463 38 H HN 1.050 nan 8.280 nan 0.000 0.427 39 N N -1.438 117.335 118.700 0.123 0.000 2.714 39 N HA -0.233 4.508 4.740 0.002 0.000 0.250 39 N C 0.845 176.381 175.510 0.044 0.000 1.117 39 N CA 0.815 53.915 53.050 0.084 0.000 0.719 39 N CB -0.662 37.869 38.487 0.074 0.000 1.081 39 N HN 0.870 nan 8.380 nan 0.000 0.557 40 A N -1.921 120.941 122.820 0.069 0.000 3.132 40 A HA -0.292 4.029 4.320 0.002 0.000 0.266 40 A C 1.442 178.923 177.584 -0.171 0.000 1.216 40 A CA 1.574 53.580 52.037 -0.052 0.000 0.985 40 A CB -1.556 17.277 19.000 -0.278 0.000 1.102 40 A HN 0.247 nan 8.150 nan 0.000 0.833 41 L N -0.772 120.417 121.223 -0.058 0.000 2.042 41 L HA -0.070 4.271 4.340 0.002 0.000 0.210 41 L C 0.068 176.884 176.870 -0.090 0.000 1.076 41 L CA 2.968 57.759 54.840 -0.081 0.000 0.749 41 L CB -1.800 40.250 42.059 -0.016 0.000 0.893 41 L HN 0.300 nan 8.230 nan 0.000 0.432 42 P HA -0.122 nan 4.420 nan 0.000 0.215 42 P C 1.594 178.861 177.300 -0.056 0.000 1.157 42 P CA 1.847 64.948 63.100 0.002 0.000 0.863 42 P CB -0.005 31.749 31.700 0.091 0.000 0.787 43 A N -0.490 122.258 122.820 -0.120 0.000 1.969 43 A HA -0.219 4.102 4.320 0.002 0.000 0.218 43 A C 2.211 179.507 177.584 -0.480 0.000 1.169 43 A CA 1.310 53.190 52.037 -0.261 0.000 0.635 43 A CB -1.213 17.459 19.000 -0.547 0.000 0.810 43 A HN 0.182 nan 8.150 nan 0.000 0.445 44 Q N -0.554 118.838 119.800 -0.679 0.000 2.135 44 Q HA -0.173 4.169 4.340 0.002 0.000 0.204 44 Q C 2.306 178.058 176.000 -0.414 0.000 0.981 44 Q CA 1.454 56.700 55.803 -0.929 0.000 0.856 44 Q CB -0.175 28.064 28.738 -0.830 0.000 0.902 44 Q HN 0.617 nan 8.270 nan 0.000 0.425 45 R N -0.221 120.160 120.500 -0.197 0.000 2.075 45 R HA -0.100 4.241 4.340 0.002 0.000 0.232 45 R C 2.309 178.595 176.300 -0.023 0.000 1.126 45 R CA 1.321 57.386 56.100 -0.060 0.000 0.963 45 R CB -0.269 30.014 30.300 -0.028 0.000 0.858 45 R HN 0.114 nan 8.270 nan 0.000 0.435 46 V N 0.507 120.410 119.914 -0.019 0.000 2.358 46 V HA -0.211 3.910 4.120 0.002 0.000 0.246 46 V C 1.955 178.058 176.094 0.014 0.000 1.047 46 V CA 1.595 63.902 62.300 0.012 0.000 1.035 46 V CB -0.546 31.294 31.823 0.030 0.000 0.658 46 V HN 0.115 nan 8.190 nan 0.000 0.452 47 F N 1.116 120.906 119.950 -0.266 0.000 2.095 47 F HA -0.172 4.356 4.527 0.002 0.000 0.298 47 F C 2.502 178.253 175.800 -0.082 0.000 1.104 47 F CA 1.541 59.396 58.000 -0.242 0.000 1.232 47 F CB -1.150 37.570 39.000 -0.467 0.000 0.987 47 F HN 0.092 nan 8.300 nan 0.000 0.475 48 A N 0.101 123.026 122.820 0.176 0.000 1.908 48 A HA -0.125 4.196 4.320 0.002 0.000 0.218 48 A C 2.568 180.207 177.584 0.091 0.000 1.181 48 A CA 1.918 54.075 52.037 0.200 0.000 0.627 48 A CB -1.638 17.503 19.000 0.234 0.000 0.818 48 A HN 0.428 nan 8.150 nan 0.000 0.445 49 G N -0.774 108.058 108.800 0.052 0.000 2.408 49 G HA2 -0.073 3.888 3.960 0.002 0.000 0.217 49 G HA3 -0.073 3.888 3.960 0.002 0.000 0.217 49 G C 1.501 176.418 174.900 0.029 0.000 1.150 49 G CA 1.121 46.241 45.100 0.032 0.000 0.776 49 G HN 0.315 nan 8.290 nan 0.000 0.542 50 V N 1.552 121.468 119.914 0.004 0.000 2.295 50 V HA -0.163 3.958 4.120 0.002 0.000 0.246 50 V C 3.326 179.435 176.094 0.024 0.000 1.049 50 V CA 2.116 64.411 62.300 -0.008 0.000 1.024 50 V CB -0.817 30.934 31.823 -0.121 0.000 0.648 50 V HN 0.464 nan 8.190 nan 0.000 0.447 51 A N -0.663 122.175 122.820 0.029 0.000 1.972 51 A HA -0.210 4.111 4.320 0.002 0.000 0.219 51 A C 2.274 179.881 177.584 0.038 0.000 1.169 51 A CA 1.770 53.828 52.037 0.035 0.000 0.635 51 A CB -0.367 18.661 19.000 0.047 0.000 0.810 51 A HN 0.566 nan 8.150 nan 0.000 0.446 52 K N -0.368 120.053 120.400 0.035 0.000 2.062 52 K HA 0.049 4.370 4.320 0.002 0.000 0.205 52 K C 2.333 178.952 176.600 0.031 0.000 1.051 52 K CA 0.911 57.209 56.287 0.019 0.000 0.941 52 K CB -0.275 32.231 32.500 0.010 0.000 0.719 52 K HN 0.413 nan 8.250 nan 0.000 0.440 53 A N 1.597 124.455 122.820 0.063 0.000 1.902 53 A HA -0.158 4.163 4.320 0.002 0.000 0.217 53 A C 2.103 179.810 177.584 0.205 0.000 1.181 53 A CA 1.358 53.460 52.037 0.109 0.000 0.623 53 A CB -0.603 18.482 19.000 0.141 0.000 0.818 53 A HN 0.176 nan 8.150 nan 0.000 0.443 54 I N 0.680 121.383 120.570 0.221 0.000 2.394 54 I HA -0.226 3.945 4.170 0.002 0.000 0.251 54 I C 2.822 179.091 176.117 0.254 0.000 1.136 54 I CA 1.396 62.897 61.300 0.335 0.000 1.425 54 I CB -0.224 37.939 38.000 0.272 0.000 1.079 54 I HN 0.523 nan 8.210 nan 0.000 0.425 55 S N 0.923 116.689 115.700 0.110 0.000 2.399 55 S HA -0.171 4.300 4.470 0.002 0.000 0.231 55 S C 1.961 176.545 174.600 -0.027 0.000 1.022 55 S CA 0.716 58.940 58.200 0.040 0.000 0.983 55 S CB -0.284 62.915 63.200 -0.002 0.000 0.803 55 S HN 0.285 nan 8.310 nan 0.000 0.480 56 K N 0.840 121.171 120.400 -0.115 0.000 2.160 56 K HA -0.032 4.289 4.320 0.002 0.000 0.206 56 K C 1.499 177.848 176.600 -0.417 0.000 1.047 56 K CA 1.227 57.318 56.287 -0.327 0.000 0.930 56 K CB -0.664 31.523 32.500 -0.520 0.000 0.720 56 K HN 0.579 nan 8.250 nan 0.000 0.450 57 F N 0.585 120.558 119.950 0.038 0.000 2.374 57 F HA 0.063 4.592 4.527 0.002 0.000 0.291 57 F C 0.946 176.768 175.800 0.038 0.000 1.084 57 F CA 0.046 58.068 58.000 0.036 0.000 1.413 57 F CB 0.289 39.322 39.000 0.056 0.000 1.099 57 F HN 0.076 nan 8.300 nan 0.000 0.534 58 E N -0.935 119.404 120.200 0.230 0.000 2.416 58 E HA 0.333 4.684 4.350 0.002 0.000 0.280 58 E C -3.067 173.596 176.600 0.106 0.000 1.055 58 E CA -2.486 54.009 56.400 0.158 0.000 0.825 58 E CB 1.683 31.505 29.700 0.202 0.000 1.312 58 E HN -0.340 nan 8.360 nan 0.000 0.452 59 P HA 0.005 nan 4.420 nan 0.000 0.262 59 P C -0.608 176.674 177.300 -0.030 0.000 1.182 59 P CA -0.088 63.010 63.100 -0.004 0.000 0.761 59 P CB 0.521 32.204 31.700 -0.029 0.000 0.795 60 V N 4.291 124.170 119.914 -0.058 0.000 2.398 60 V HA 0.291 4.412 4.120 0.002 0.000 0.286 60 V C 0.429 176.397 176.094 -0.210 0.000 1.026 60 V CA -0.264 61.975 62.300 -0.102 0.000 0.868 60 V CB 1.472 33.269 31.823 -0.043 0.000 0.982 60 V HN 0.569 nan 8.190 nan 0.000 0.443 61 T N 2.659 116.978 114.554 -0.391 0.000 2.781 61 T HA 0.626 4.977 4.350 0.002 0.000 0.305 61 T C -0.377 174.175 174.700 -0.247 0.000 1.001 61 T CA -0.577 61.231 62.100 -0.486 0.000 0.950 61 T CB 0.991 69.179 68.868 -1.134 0.000 0.955 61 T HN 0.243 nan 8.240 nan 0.000 0.471 62 V N 2.651 122.490 119.914 -0.124 0.000 2.686 62 V HA 0.432 4.553 4.120 0.002 0.000 0.295 62 V C 0.280 176.391 176.094 0.028 0.000 1.057 62 V CA -0.704 61.572 62.300 -0.039 0.000 1.012 62 V CB 1.082 32.853 31.823 -0.086 0.000 1.006 62 V HN 1.087 nan 8.190 nan 0.000 0.477 63 C N 3.584 122.936 119.300 0.085 0.000 2.441 63 C HA 0.913 5.374 4.460 0.002 0.000 0.318 63 C C 0.293 175.334 174.990 0.085 0.000 1.222 63 C CA -0.763 58.368 59.018 0.189 0.000 1.474 63 C CB 0.610 28.624 27.740 0.457 0.000 2.125 63 C HN 1.054 nan 8.230 nan 0.000 0.479 64 A N 2.084 124.959 122.820 0.091 0.000 2.454 64 A HA 0.894 5.215 4.320 0.002 0.000 0.302 64 A C 0.009 177.678 177.584 0.142 0.000 1.079 64 A CA -0.245 51.815 52.037 0.039 0.000 0.731 64 A CB 1.124 19.931 19.000 -0.322 0.000 1.299 64 A HN 1.249 nan 8.150 nan 0.000 0.413 65 S N 1.486 117.266 115.700 0.134 0.000 2.596 65 S HA 0.310 4.781 4.470 0.002 0.000 0.260 65 S C -1.808 172.860 174.600 0.114 0.000 1.336 65 S CA -0.320 57.940 58.200 0.101 0.000 0.993 65 S CB 0.197 63.448 63.200 0.086 0.000 0.923 65 S HN 0.386 nan 8.310 nan 0.000 0.567 66 P HA -0.103 nan 4.420 nan 0.000 0.215 66 P C 1.661 179.015 177.300 0.090 0.000 1.157 66 P CA 2.174 65.305 63.100 0.051 0.000 0.874 66 P CB -0.333 31.364 31.700 -0.004 0.000 0.790 67 A N -0.530 122.337 122.820 0.078 0.000 1.902 67 A HA -0.220 4.101 4.320 0.002 0.000 0.217 67 A C 2.178 179.823 177.584 0.101 0.000 1.181 67 A CA 1.492 53.578 52.037 0.082 0.000 0.623 67 A CB -1.189 17.856 19.000 0.075 0.000 0.818 67 A HN 0.133 nan 8.150 nan 0.000 0.443 68 Q N -2.256 117.612 119.800 0.112 0.000 2.451 68 Q HA -0.092 4.249 4.340 0.002 0.000 0.206 68 Q C 1.553 177.529 176.000 -0.040 0.000 0.947 68 Q CA 0.323 56.177 55.803 0.085 0.000 0.937 68 Q CB -0.213 28.641 28.738 0.193 0.000 1.025 68 Q HN 0.893 nan 8.270 nan 0.000 0.511 69 W N 2.276 123.492 121.300 -0.141 0.000 2.335 69 W HA -0.208 4.453 4.660 0.002 0.000 0.311 69 W C 1.600 177.989 176.519 -0.216 0.000 1.213 69 W CA 1.778 58.999 57.345 -0.208 0.000 1.274 69 W CB 0.217 29.601 29.460 -0.127 0.000 1.148 69 W HN 0.180 nan 8.180 nan 0.000 0.498 70 E N -0.409 119.843 120.200 0.088 0.000 2.110 70 E HA -0.283 4.068 4.350 0.002 0.000 0.193 70 E C 1.870 178.313 176.600 -0.262 0.000 0.988 70 E CA 1.366 57.725 56.400 -0.069 0.000 0.804 70 E CB -0.508 29.253 29.700 0.102 0.000 0.745 70 E HN 0.251 nan 8.360 nan 0.000 0.458 71 N N 1.112 119.697 118.700 -0.191 0.000 2.084 71 N HA -0.154 4.587 4.740 0.002 0.000 0.190 71 N C 1.686 176.986 175.510 -0.349 0.000 1.030 71 N CA 1.811 54.772 53.050 -0.150 0.000 0.849 71 N CB -0.241 38.254 38.487 0.014 0.000 1.012 71 N HN 0.123 nan 8.380 nan 0.000 0.423 72 A N 0.386 122.746 122.820 -0.766 0.000 1.902 72 A HA -0.094 4.227 4.320 0.002 0.000 0.217 72 A C 2.291 179.333 177.584 -0.904 0.000 1.181 72 A CA 1.689 52.912 52.037 -1.357 0.000 0.623 72 A CB -0.680 17.096 19.000 -2.039 0.000 0.818 72 A HN 0.362 nan 8.150 nan 0.000 0.443 73 R N 0.280 120.217 120.500 -0.939 0.000 2.096 73 R HA -0.083 4.258 4.340 0.002 0.000 0.235 73 R C 1.950 177.983 176.300 -0.446 0.000 1.127 73 R CA 2.098 57.718 56.100 -0.801 0.000 0.968 73 R CB -0.395 29.200 30.300 -1.175 0.000 0.861 73 R HN 0.572 nan 8.270 nan 0.000 0.440 74 K N -0.233 119.955 120.400 -0.354 0.000 2.057 74 K HA -0.106 4.215 4.320 0.002 0.000 0.206 74 K C 2.218 178.723 176.600 -0.158 0.000 1.050 74 K CA 1.631 57.799 56.287 -0.198 0.000 0.935 74 K CB -0.054 32.364 32.500 -0.137 0.000 0.715 74 K HN 0.329 nan 8.250 nan 0.000 0.439 75 Q N 0.387 120.090 119.800 -0.163 0.000 2.124 75 Q HA -0.048 4.293 4.340 0.002 0.000 0.202 75 Q C 0.449 176.401 176.000 -0.080 0.000 0.977 75 Q CA 0.745 56.508 55.803 -0.067 0.000 0.850 75 Q CB -0.026 28.747 28.738 0.058 0.000 0.901 75 Q HN 0.260 nan 8.270 nan 0.000 0.429 76 L N 1.910 123.034 121.223 -0.165 0.000 2.312 76 L HA 0.312 4.653 4.340 0.002 0.000 0.281 76 L C -2.188 174.607 176.870 -0.124 0.000 1.070 76 L CA -2.299 52.461 54.840 -0.133 0.000 0.805 76 L CB 0.618 42.554 42.059 -0.205 0.000 1.174 76 L HN -0.144 nan 8.230 nan 0.000 0.434 77 P HA -0.022 nan 4.420 nan 0.000 0.267 77 P C 0.341 177.588 177.300 -0.087 0.000 1.200 77 P CA -0.132 62.924 63.100 -0.074 0.000 0.772 77 P CB 0.559 32.227 31.700 -0.053 0.000 0.855 78 E N 2.095 122.249 120.200 -0.078 0.000 2.219 78 E HA -0.221 4.130 4.350 0.002 0.000 0.198 78 E C 1.303 177.865 176.600 -0.064 0.000 0.998 78 E CA 1.273 57.629 56.400 -0.074 0.000 0.818 78 E CB -0.437 29.232 29.700 -0.053 0.000 0.741 78 E HN 0.649 nan 8.360 nan 0.000 0.477 79 D N 0.045 120.411 120.400 -0.057 0.000 2.265 79 D HA -0.171 4.470 4.640 0.002 0.000 0.208 79 D C 0.760 177.023 176.300 -0.061 0.000 0.977 79 D CA 0.436 54.405 54.000 -0.051 0.000 0.871 79 D CB -0.015 40.758 40.800 -0.045 0.000 0.925 79 D HN 0.183 nan 8.370 nan 0.000 0.485 80 I N 1.416 121.940 120.570 -0.076 0.000 2.325 80 I HA 0.127 4.298 4.170 0.002 0.000 0.291 80 I C 0.765 176.816 176.117 -0.110 0.000 1.019 80 I CA -0.750 60.495 61.300 -0.092 0.000 1.302 80 I CB 1.164 39.108 38.000 -0.093 0.000 1.401 80 I HN -0.179 nan 8.210 nan 0.000 0.485 81 R N 5.641 126.074 120.500 -0.110 0.000 2.442 81 R HA 0.367 4.708 4.340 0.002 0.000 0.291 81 R C -1.276 174.962 176.300 -0.102 0.000 1.069 81 R CA -0.142 55.902 56.100 -0.094 0.000 1.022 81 R CB 0.703 30.938 30.300 -0.109 0.000 0.976 81 R HN 0.431 nan 8.270 nan 0.000 0.443 82 V N 6.610 126.484 119.914 -0.067 0.000 2.444 82 V HA 0.331 4.452 4.120 0.002 0.000 0.294 82 V C -0.377 175.842 176.094 0.209 0.000 1.022 82 V CA -0.660 61.587 62.300 -0.089 0.000 0.850 82 V CB 1.610 33.183 31.823 -0.417 0.000 0.992 82 V HN 0.657 nan 8.190 nan 0.000 0.426 83 V N 1.775 121.834 119.914 0.241 0.000 2.715 83 V HA 0.703 4.824 4.120 0.002 0.000 0.310 83 V C -0.138 176.189 176.094 0.388 0.000 1.054 83 V CA -0.644 61.857 62.300 0.336 0.000 0.928 83 V CB 1.862 33.840 31.823 0.257 0.000 1.007 83 V HN 0.887 nan 8.190 nan 0.000 0.437 89 D N -1.009 119.578 120.400 0.311 0.000 2.738 89 D HA 0.343 4.984 4.640 0.002 0.000 0.320 89 D C -0.951 175.585 176.300 0.393 0.000 1.316 89 D CA -0.266 53.996 54.000 0.436 0.000 0.844 89 D CB 1.151 42.483 40.800 0.887 0.000 1.381 89 D HN -0.076 nan 8.370 nan 0.000 0.465 90 S N -0.187 115.620 115.700 0.179 0.000 2.457 90 S HA 0.352 4.823 4.470 0.002 0.000 0.237 90 S C -0.789 173.820 174.600 0.014 0.000 1.213 90 S CA -0.761 57.443 58.200 0.007 0.000 1.218 90 S CB -0.621 62.391 63.200 -0.314 0.000 0.922 90 S HN 0.350 nan 8.310 nan 0.000 0.488 91 W N 0.721 122.398 121.300 0.628 0.000 2.227 91 W HA 0.513 5.174 4.660 0.002 0.000 0.308 91 W C 0.281 177.138 176.519 0.563 0.000 0.882 91 W CA -1.222 56.464 57.345 0.568 0.000 1.707 91 W CB -0.298 29.544 29.460 0.638 0.000 1.782 91 W HN 0.321 nan 8.180 nan 0.000 0.385 92 F N 0.763 120.934 119.950 0.368 0.000 2.546 92 F HA -0.140 4.388 4.527 0.002 0.000 0.298 92 F C 2.511 178.421 175.800 0.184 0.000 1.120 92 F CA 0.036 58.172 58.000 0.227 0.000 1.456 92 F CB 0.061 39.185 39.000 0.205 0.000 1.088 92 F HN 0.135 nan 8.300 nan 0.000 0.572 93 R N 1.091 121.829 120.500 0.397 0.000 2.152 93 R HA -0.154 4.187 4.340 0.002 0.000 0.232 93 R C 1.001 177.427 176.300 0.210 0.000 1.117 93 R CA 1.759 57.996 56.100 0.228 0.000 0.981 93 R CB -0.625 29.811 30.300 0.228 0.000 0.870 93 R HN 0.097 nan 8.270 nan 0.000 0.451 94 D N -2.011 118.561 120.400 0.287 0.000 2.389 94 D HA 0.080 4.721 4.640 0.002 0.000 0.206 94 D C 0.824 177.025 176.300 -0.165 0.000 1.055 94 D CA 1.010 55.125 54.000 0.192 0.000 0.856 94 D CB 0.682 41.792 40.800 0.516 0.000 0.957 94 D HN 0.346 nan 8.370 nan 0.000 0.509 95 S N -1.084 114.460 115.700 -0.259 0.000 2.632 95 S HA 0.312 4.783 4.470 0.002 0.000 0.237 95 S C 1.179 175.549 174.600 -0.383 0.000 1.037 95 S CA -0.396 57.491 58.200 -0.522 0.000 1.009 95 S CB 0.774 63.657 63.200 -0.529 0.000 0.974 95 S HN 0.076 nan 8.310 nan 0.000 0.544 96 G N 2.719 111.360 108.800 -0.264 0.000 2.572 96 G HA2 0.566 4.527 3.960 0.002 0.000 0.261 96 G HA3 0.566 4.527 3.960 0.002 0.000 0.261 96 G C -3.084 171.662 174.900 -0.256 0.000 1.197 96 G CA -1.614 43.296 45.100 -0.317 0.000 0.870 96 G HN 0.219 nan 8.290 nan 0.000 0.548 97 P HA 0.240 nan 4.420 nan 0.000 0.279 97 P C -0.186 176.868 177.300 -0.410 0.000 1.239 97 P CA -0.210 62.573 63.100 -0.528 0.000 0.789 97 P CB 1.087 32.232 31.700 -0.925 0.000 0.933 98 T N 4.085 118.508 114.554 -0.219 0.000 2.729 98 T HA 0.325 4.676 4.350 0.002 0.000 0.296 98 T C 0.018 174.631 174.700 -0.145 0.000 0.928 98 T CA 0.170 62.282 62.100 0.019 0.000 1.045 98 T CB -0.673 68.398 68.868 0.338 0.000 0.902 98 T HN 0.109 nan 8.240 nan 0.000 0.500 99 F N 3.940 123.885 119.950 -0.009 0.000 2.389 99 F HA 0.559 5.087 4.527 0.002 0.000 0.337 99 F C 0.800 176.577 175.800 -0.038 0.000 1.112 99 F CA -0.948 57.027 58.000 -0.041 0.000 1.192 99 F CB 0.694 39.680 39.000 -0.023 0.000 1.185 99 F HN 0.417 nan 8.300 nan 0.000 0.552 100 I N 1.106 121.740 120.570 0.106 0.000 2.769 100 I HA 0.801 4.973 4.170 0.002 0.000 0.298 100 I C -1.132 175.003 176.117 0.031 0.000 1.128 100 I CA -1.354 59.942 61.300 -0.006 0.000 1.031 100 I CB 1.986 39.927 38.000 -0.097 0.000 1.235 100 I HN 0.376 nan 8.210 nan 0.000 0.423 101 V N 2.094 121.932 119.914 -0.126 0.000 2.864 101 V HA 0.777 4.898 4.120 0.002 0.000 0.314 101 V C -0.473 175.460 176.094 -0.269 0.000 1.073 101 V CA -0.745 61.499 62.300 -0.092 0.000 0.956 101 V CB 1.839 33.543 31.823 -0.198 0.000 1.023 101 V HN 1.062 nan 8.190 nan 0.000 0.435 102 R N 2.185 122.598 120.500 -0.145 0.000 2.711 102 R HA 0.614 4.955 4.340 0.002 0.000 0.284 102 R C 0.125 176.390 176.300 -0.059 0.000 0.968 102 R CA -0.723 55.212 56.100 -0.275 0.000 0.924 102 R CB 1.925 31.794 30.300 -0.719 0.000 1.162 102 R HN 0.849 nan 8.270 nan 0.000 0.465 103 K N 1.473 121.914 120.400 0.069 0.000 2.393 103 K HA 0.133 4.454 4.320 0.002 0.000 0.193 103 K C 0.115 176.735 176.600 0.033 0.000 1.026 103 K CA -0.046 56.300 56.287 0.099 0.000 1.064 103 K CB 0.135 32.729 32.500 0.157 0.000 0.833 103 K HN 0.804 nan 8.250 nan 0.000 0.521 113 R N 0.448 121.010 120.500 0.104 0.000 2.527 113 R HA 0.421 4.762 4.340 0.002 0.000 0.243 113 R C 0.608 177.013 176.300 0.176 0.000 1.206 113 R CA -0.676 55.497 56.100 0.122 0.000 1.134 113 R CB 0.497 30.864 30.300 0.111 0.000 1.347 113 R HN 0.499 nan 8.270 nan 0.000 0.580 114 N N 0.346 119.132 118.700 0.144 0.000 2.270 114 N HA 0.117 4.858 4.740 0.002 0.000 0.198 114 N C -0.351 175.300 175.510 0.234 0.000 1.117 114 N CA 0.361 53.487 53.050 0.127 0.000 0.845 114 N CB 0.540 39.067 38.487 0.066 0.000 0.980 114 N HN 0.392 nan 8.380 nan 0.000 0.486 115 I N -0.211 120.534 120.570 0.290 0.000 2.686 115 I HA 0.622 4.794 4.170 0.002 0.000 0.295 115 I C -1.416 174.814 176.117 0.188 0.000 1.114 115 I CA -0.702 60.754 61.300 0.260 0.000 1.038 115 I CB 1.849 39.951 38.000 0.170 0.000 1.238 115 I HN -0.117 nan 8.210 nan 0.000 0.420 116 A N 4.308 127.131 122.820 0.005 0.000 2.486 116 A HA 1.032 5.353 4.320 0.002 0.000 0.277 116 A C -0.665 176.857 177.584 -0.103 0.000 1.282 116 A CA -0.391 51.521 52.037 -0.208 0.000 0.784 116 A CB 1.527 20.100 19.000 -0.712 0.000 1.350 116 A HN 1.017 nan 8.150 nan 0.000 0.454 117 G N -0.763 107.911 108.800 -0.211 0.000 2.755 117 G HA2 0.548 4.510 3.960 0.002 0.000 0.297 117 G HA3 0.548 4.510 3.960 0.002 0.000 0.297 117 G C -1.440 173.269 174.900 -0.318 0.000 1.441 117 G CA -0.473 44.369 45.100 -0.430 0.000 0.964 117 G HN 0.626 nan 8.290 nan 0.000 0.540 118 I N 1.146 121.472 120.570 -0.406 0.000 2.437 118 I HA 0.351 4.522 4.170 0.002 0.000 0.298 118 I C -0.858 174.866 176.117 -0.655 0.000 0.984 118 I CA -0.644 60.347 61.300 -0.515 0.000 1.214 118 I CB 2.166 39.655 38.000 -0.852 0.000 1.365 118 I HN 0.350 nan 8.210 nan 0.000 0.469 119 D N 6.272 126.344 120.400 -0.547 0.000 2.461 119 D HA 0.254 4.895 4.640 0.002 0.000 0.240 119 D C -1.074 175.028 176.300 -0.330 0.000 1.094 119 D CA -0.402 53.367 54.000 -0.385 0.000 0.868 119 D CB 0.523 41.178 40.800 -0.242 0.000 1.062 119 D HN 0.192 nan 8.370 nan 0.000 0.530 120 W N 1.949 123.217 121.300 -0.052 0.000 2.183 120 W HA 0.315 4.976 4.660 0.002 0.000 0.348 120 W C 1.407 177.930 176.519 0.006 0.000 1.257 120 W CA -0.733 56.594 57.345 -0.031 0.000 1.324 120 W CB 0.369 29.781 29.460 -0.078 0.000 1.144 120 W HN 0.249 nan 8.180 nan 0.000 0.622 121 N N 0.416 119.294 118.700 0.297 0.000 2.399 121 N HA 0.320 5.061 4.740 0.002 0.000 0.250 121 N C -1.446 174.207 175.510 0.237 0.000 1.272 121 N CA -0.422 52.757 53.050 0.215 0.000 0.928 121 N CB 0.518 39.102 38.487 0.162 0.000 1.158 121 N HN 0.304 nan 8.380 nan 0.000 0.463 122 F N 0.816 120.750 119.950 -0.027 0.000 2.601 122 F HA 0.342 4.870 4.527 0.002 0.000 0.309 122 F C -0.791 174.791 175.800 -0.364 0.000 1.089 122 F CA -0.849 57.036 58.000 -0.192 0.000 0.940 122 F CB 1.374 40.286 39.000 -0.146 0.000 1.273 122 F HN 0.691 nan 8.300 nan 0.000 0.450 123 N N 3.088 120.893 118.700 -1.493 0.000 2.471 123 N HA 0.418 5.159 4.740 0.002 0.000 0.270 123 N C -0.582 173.611 175.510 -2.196 0.000 1.490 123 N CA -0.129 51.823 53.050 -1.831 0.000 0.850 123 N CB 1.070 39.035 38.487 -0.869 0.000 1.411 123 N HN 0.982 nan 8.380 nan 0.000 0.488 124 A N 1.064 122.252 122.820 -2.721 0.000 2.519 124 A HA -0.199 4.122 4.320 0.002 0.000 0.297 124 A C 0.649 177.682 177.584 -0.919 0.000 1.472 124 A CA 0.741 51.674 52.037 -1.841 0.000 0.739 124 A CB -2.489 15.897 19.000 -1.023 0.000 1.096 124 A HN 0.736 nan 8.150 nan 0.000 0.414 125 W N -2.752 118.072 121.300 -0.794 0.000 5.963 125 W HA -0.156 4.505 4.660 0.002 0.000 0.400 125 W C 1.212 177.493 176.519 -0.396 0.000 1.530 125 W CA 0.999 58.072 57.345 -0.454 0.000 1.004 125 W CB -2.138 27.102 29.460 -0.367 0.000 2.706 125 W HN 2.415 nan 8.180 nan 0.000 1.495 126 G N -1.779 106.813 108.800 -0.348 0.000 2.551 126 G HA2 0.330 4.291 3.960 0.002 0.000 0.186 126 G HA3 0.330 4.291 3.960 0.002 0.000 0.186 126 G C 0.674 175.398 174.900 -0.293 0.000 1.002 126 G CA 0.632 45.575 45.100 -0.261 0.000 0.723 126 G HN 1.672 nan 8.290 nan 0.000 0.481 127 G N -0.492 108.026 108.800 -0.469 0.000 2.500 127 G HA2 0.372 4.333 3.960 0.002 0.000 0.209 127 G HA3 0.372 4.333 3.960 0.002 0.000 0.209 127 G C 1.118 176.001 174.900 -0.027 0.000 1.283 127 G CA 1.288 46.185 45.100 -0.338 0.000 0.960 127 G HN 1.785 nan 8.290 nan 0.000 0.528 128 A N -0.652 122.295 122.820 0.213 0.000 1.940 128 A HA -0.022 4.299 4.320 0.002 0.000 0.219 128 A C 1.864 179.520 177.584 0.119 0.000 1.176 128 A CA 2.486 54.670 52.037 0.244 0.000 0.631 128 A CB -0.380 18.730 19.000 0.183 0.000 0.814 128 A HN 0.763 nan 8.150 nan 0.000 0.446 129 N N -0.717 118.015 118.700 0.053 0.000 2.205 129 N HA 0.072 4.814 4.740 0.002 0.000 0.201 129 N C -0.400 175.107 175.510 -0.005 0.000 1.128 129 N CA 0.403 53.468 53.050 0.024 0.000 0.867 129 N CB 0.654 39.150 38.487 0.016 0.000 0.996 129 N HN 0.485 nan 8.380 nan 0.000 0.503 130 D N -0.454 119.927 120.400 -0.032 0.000 2.615 130 D HA 0.103 4.744 4.640 0.002 0.000 0.274 130 D C 0.595 176.845 176.300 -0.084 0.000 1.512 130 D CA -0.042 53.926 54.000 -0.054 0.000 0.803 130 D CB 1.299 42.062 40.800 -0.062 0.000 1.182 130 D HN 0.061 nan 8.370 nan 0.000 0.473 131 G N -0.217 108.524 108.800 -0.098 0.000 2.535 131 G HA2 0.283 4.244 3.960 0.002 0.000 0.303 131 G HA3 0.283 4.244 3.960 0.002 0.000 0.303 131 G C 0.993 175.842 174.900 -0.084 0.000 1.237 131 G CA -0.217 44.788 45.100 -0.159 0.000 0.986 131 G HN 0.216 nan 8.290 nan 0.000 0.494 132 C N -1.066 118.166 119.300 -0.113 0.000 2.563 132 C HA 0.347 4.808 4.460 0.002 0.000 0.268 132 C C -0.132 174.880 174.990 0.037 0.000 1.365 132 C CA -0.013 58.940 59.018 -0.108 0.000 1.754 132 C CB -1.902 25.716 27.740 -0.203 0.000 1.932 132 C HN 0.565 nan 8.230 nan 0.000 0.536 133 Y N -2.714 117.731 120.300 0.242 0.000 2.670 133 Y HA 0.497 5.048 4.550 0.002 0.000 0.334 133 Y C 0.045 176.165 175.900 0.367 0.000 1.185 133 Y CA -1.575 56.684 58.100 0.266 0.000 1.053 133 Y CB -0.166 38.466 38.460 0.287 0.000 1.298 133 Y HN -0.329 nan 8.280 nan 0.000 0.459 134 N N 0.067 119.068 118.700 0.501 0.000 2.373 134 N HA 0.035 4.776 4.740 0.002 0.000 0.181 134 N C -0.961 174.649 175.510 0.167 0.000 1.082 134 N CA 0.669 53.934 53.050 0.360 0.000 0.885 134 N CB 0.383 38.970 38.487 0.166 0.000 0.977 134 N HN 0.729 nan 8.380 nan 0.000 0.462 135 D N -0.340 120.201 120.400 0.235 0.000 2.620 135 D HA 0.172 4.813 4.640 0.002 0.000 0.252 135 D C -0.752 175.657 176.300 0.182 0.000 1.207 135 D CA -0.736 53.230 54.000 -0.057 0.000 0.884 135 D CB 0.429 41.174 40.800 -0.092 0.000 1.262 135 D HN 0.147 nan 8.370 nan 0.000 0.552 136 W N 3.028 124.423 121.300 0.159 0.000 2.300 136 W HA 0.366 5.027 4.660 0.002 0.000 0.366 136 W C 0.525 177.144 176.519 0.166 0.000 0.913 136 W CA -0.532 56.971 57.345 0.264 0.000 2.200 136 W CB -0.628 29.072 29.460 0.400 0.000 1.182 136 W HN 0.079 nan 8.180 nan 0.000 0.586 137 S N 0.361 116.009 115.700 -0.087 0.000 2.382 137 S HA -0.233 4.238 4.470 0.002 0.000 0.228 137 S C 1.505 176.123 174.600 0.031 0.000 1.027 137 S CA 1.659 59.802 58.200 -0.095 0.000 0.991 137 S CB -0.482 62.579 63.200 -0.232 0.000 0.823 137 S HN 0.402 nan 8.310 nan 0.000 0.469 138 H N 1.397 120.528 119.070 0.102 0.000 2.403 138 H HA 0.084 4.641 4.556 0.002 0.000 0.298 138 H C 1.570 176.970 175.328 0.119 0.000 1.059 138 H CA 0.984 57.089 56.048 0.094 0.000 1.363 138 H CB -0.514 29.306 29.762 0.097 0.000 1.410 138 H HN 0.302 nan 8.280 nan 0.000 0.528 139 D N 0.711 121.304 120.400 0.322 0.000 2.221 139 D HA -0.101 4.540 4.640 0.002 0.000 0.204 139 D C 2.208 178.588 176.300 0.133 0.000 0.982 139 D CA 0.389 54.525 54.000 0.226 0.000 0.857 139 D CB -0.206 40.826 40.800 0.386 0.000 0.934 139 D HN 0.316 nan 8.370 nan 0.000 0.475 140 L N -0.240 121.123 121.223 0.234 0.000 2.362 140 L HA -0.062 4.279 4.340 0.002 0.000 0.219 140 L C 1.950 178.860 176.870 0.066 0.000 1.134 140 L CA 0.486 55.432 54.840 0.176 0.000 0.807 140 L CB -0.053 42.126 42.059 0.201 0.000 0.927 140 L HN 0.031 nan 8.230 nan 0.000 0.447 141 L N -2.123 119.129 121.223 0.050 0.000 2.664 141 L HA 0.051 4.392 4.340 0.002 0.000 0.233 141 L C 2.082 178.912 176.870 -0.066 0.000 1.113 141 L CA -0.288 54.552 54.840 0.000 0.000 0.896 141 L CB 0.413 42.493 42.059 0.034 0.000 1.163 141 L HN -0.064 nan 8.230 nan 0.000 0.497 142 V N -0.757 119.098 119.914 -0.098 0.000 2.490 142 V HA -0.271 3.850 4.120 0.002 0.000 0.250 142 V C 2.588 178.493 176.094 -0.314 0.000 1.061 142 V CA 2.031 64.202 62.300 -0.215 0.000 1.064 142 V CB 0.048 31.677 31.823 -0.324 0.000 0.670 142 V HN 0.453 nan 8.190 nan 0.000 0.461 143 S N -0.161 115.369 115.700 -0.283 0.000 2.343 143 S HA -0.254 4.218 4.470 0.002 0.000 0.219 143 S C 2.240 176.670 174.600 -0.283 0.000 1.033 143 S CA 2.000 60.010 58.200 -0.316 0.000 1.014 143 S CB -0.309 62.737 63.200 -0.257 0.000 0.915 143 S HN 0.571 nan 8.310 nan 0.000 0.435 144 R N 0.564 120.945 120.500 -0.198 0.000 2.152 144 R HA -0.022 4.319 4.340 0.002 0.000 0.232 144 R C 2.225 178.432 176.300 -0.154 0.000 1.117 144 R CA 1.376 57.374 56.100 -0.170 0.000 0.981 144 R CB -0.129 30.101 30.300 -0.117 0.000 0.870 144 R HN 0.345 nan 8.270 nan 0.000 0.451 145 K N 0.223 120.537 120.400 -0.143 0.000 2.057 145 K HA -0.094 4.227 4.320 0.002 0.000 0.206 145 K C 2.089 178.603 176.600 -0.142 0.000 1.050 145 K CA 1.572 57.797 56.287 -0.104 0.000 0.935 145 K CB -0.120 32.341 32.500 -0.065 0.000 0.715 145 K HN 0.191 nan 8.250 nan 0.000 0.439 146 I N 1.289 121.694 120.570 -0.275 0.000 2.127 146 I HA -0.332 3.839 4.170 0.002 0.000 0.241 146 I C 2.187 178.132 176.117 -0.288 0.000 1.075 146 I CA 1.435 62.466 61.300 -0.449 0.000 1.334 146 I CB -0.284 37.220 38.000 -0.827 0.000 1.040 146 I HN 0.120 nan 8.210 nan 0.000 0.405 147 L N 0.300 121.361 121.223 -0.270 0.000 2.056 147 L HA -0.160 4.181 4.340 0.002 0.000 0.207 147 L C 2.814 179.632 176.870 -0.086 0.000 1.078 147 L CA 1.264 56.008 54.840 -0.159 0.000 0.749 147 L CB -0.882 41.042 42.059 -0.225 0.000 0.901 147 L HN 0.221 nan 8.230 nan 0.000 0.433 148 A N 0.330 123.092 122.820 -0.098 0.000 1.972 148 A HA -0.206 4.115 4.320 0.002 0.000 0.219 148 A C 2.245 179.826 177.584 -0.005 0.000 1.169 148 A CA 1.745 53.751 52.037 -0.052 0.000 0.635 148 A CB -0.614 18.353 19.000 -0.056 0.000 0.810 148 A HN 0.388 nan 8.150 nan 0.000 0.446 149 L N -0.762 120.470 121.223 0.015 0.000 2.156 149 L HA -0.011 4.331 4.340 0.002 0.000 0.208 149 L C 1.605 178.549 176.870 0.123 0.000 1.095 149 L CA 2.012 56.902 54.840 0.083 0.000 0.770 149 L CB -0.377 41.773 42.059 0.152 0.000 0.914 149 L HN 0.264 nan 8.230 nan 0.000 0.439 150 E N 0.637 120.917 120.200 0.133 0.000 2.502 150 E HA 0.002 4.353 4.350 0.002 0.000 0.194 150 E C 0.180 176.844 176.600 0.106 0.000 1.062 150 E CA 0.105 56.607 56.400 0.170 0.000 0.867 150 E CB 0.022 29.868 29.700 0.243 0.000 0.888 150 E HN 0.479 nan 8.360 nan 0.000 0.510 151 R N 0.265 120.800 120.500 0.058 0.000 3.422 151 R HA -0.171 4.170 4.340 0.002 0.000 0.267 151 R C -0.313 176.002 176.300 0.026 0.000 1.074 151 R CA 0.401 56.518 56.100 0.028 0.000 0.718 151 R CB -2.187 28.132 30.300 0.032 0.000 1.157 151 R HN 0.167 nan 8.270 nan 0.000 0.440 152 I N 1.824 122.407 120.570 0.022 0.000 2.377 152 I HA 0.310 4.482 4.170 0.002 0.000 0.293 152 I C -1.543 174.530 176.117 -0.072 0.000 0.987 152 I CA -2.549 58.762 61.300 0.019 0.000 1.185 152 I CB 1.503 39.575 38.000 0.121 0.000 1.341 152 I HN -0.154 nan 8.210 nan 0.000 0.455 153 P HA 0.033 nan 4.420 nan 0.000 0.266 153 P C -0.911 176.209 177.300 -0.300 0.000 1.195 153 P CA -0.222 62.736 63.100 -0.237 0.000 0.768 153 P CB 0.724 32.242 31.700 -0.303 0.000 0.838 154 R N 3.077 123.369 120.500 -0.346 0.000 2.310 154 R HA 0.414 4.755 4.340 0.002 0.000 0.324 154 R C -1.030 175.059 176.300 -0.352 0.000 0.955 154 R CA -0.599 55.322 56.100 -0.299 0.000 0.830 154 R CB 0.188 30.349 30.300 -0.232 0.000 1.154 154 R HN 0.256 nan 8.270 nan 0.000 0.458 155 F N 3.133 122.937 119.950 -0.243 0.000 2.391 155 F HA 0.253 4.781 4.527 0.001 0.000 0.359 155 F C 0.663 176.374 175.800 -0.149 0.000 1.122 155 F CA -0.299 57.610 58.000 -0.153 0.000 1.120 155 F CB 1.609 40.537 39.000 -0.121 0.000 1.142 155 F HN 0.410 nan 8.300 nan 0.000 0.483 156 Q N 3.320 123.141 119.800 0.035 0.000 2.235 156 Q HA 0.217 4.558 4.340 0.002 0.000 0.250 156 Q C -1.141 174.846 176.000 -0.022 0.000 0.909 156 Q CA -0.525 55.258 55.803 -0.033 0.000 0.910 156 Q CB 0.920 29.631 28.738 -0.045 0.000 1.223 156 Q HN 0.600 nan 8.270 nan 0.000 0.432 157 H N 1.047 120.042 119.070 -0.126 0.000 2.572 157 H HA 0.360 4.917 4.556 0.002 0.000 0.359 157 H C -0.784 174.539 175.328 -0.008 0.000 1.134 157 H CA -0.247 55.727 56.048 -0.124 0.000 1.187 157 H CB 1.854 31.473 29.762 -0.237 0.000 1.597 157 H HN 0.870 nan 8.280 nan 0.000 0.524 161 L N 4.988 126.123 121.223 -0.147 0.000 2.643 161 L HA 0.527 4.868 4.340 0.002 0.000 0.256 161 L C -1.664 174.998 176.870 -0.347 0.000 0.931 161 L CA -0.017 54.567 54.840 -0.427 0.000 0.895 161 L CB 2.295 43.756 42.059 -0.996 0.000 1.430 161 L HN 0.545 nan 8.230 nan 0.000 0.419 162 E N 1.608 121.588 120.200 -0.367 0.000 2.195 162 E HA 0.582 4.933 4.350 0.002 0.000 0.271 162 E C 0.745 177.151 176.600 -0.323 0.000 0.923 162 E CA 0.066 56.344 56.400 -0.203 0.000 0.790 162 E CB 1.731 31.441 29.700 0.017 0.000 1.155 162 E HN 0.705 nan 8.360 nan 0.000 0.402 163 G N 2.007 110.736 108.800 -0.119 0.000 2.462 163 G HA2 -0.247 3.714 3.960 0.002 0.000 0.220 163 G HA3 -0.247 3.714 3.960 0.002 0.000 0.220 163 G C 1.258 176.085 174.900 -0.122 0.000 1.121 163 G CA 0.670 45.719 45.100 -0.085 0.000 0.758 163 G HN 0.638 nan 8.290 nan 0.000 0.559 164 G N 0.374 109.145 108.800 -0.048 0.000 2.559 164 G HA2 0.005 3.966 3.960 0.002 0.000 0.216 164 G HA3 0.005 3.966 3.960 0.002 0.000 0.216 164 G C 1.789 176.498 174.900 -0.318 0.000 1.126 164 G CA 1.320 46.443 45.100 0.039 0.000 0.778 164 G HN 0.698 nan 8.290 nan 0.000 0.543 165 S N -0.259 115.040 115.700 -0.669 0.000 2.577 165 S HA 0.404 4.875 4.470 0.002 0.000 0.219 165 S C 0.495 174.862 174.600 -0.388 0.000 0.962 165 S CA -0.576 57.281 58.200 -0.573 0.000 0.921 165 S CB -0.473 62.319 63.200 -0.679 0.000 0.789 165 S HN 0.490 nan 8.310 nan 0.000 0.497 166 I N -1.112 119.228 120.570 -0.384 0.000 2.548 166 I HA 0.624 4.795 4.170 0.002 0.000 0.287 166 I C -0.952 174.990 176.117 -0.291 0.000 1.103 166 I CA -0.838 60.284 61.300 -0.297 0.000 1.049 166 I CB 1.342 39.175 38.000 -0.277 0.000 1.232 166 I HN -0.070 nan 8.210 nan 0.000 0.429 167 H N 4.203 123.258 119.070 -0.024 0.000 2.737 167 H HA 0.866 5.423 4.556 0.002 0.000 0.358 167 H C -0.719 174.707 175.328 0.163 0.000 1.187 167 H CA -0.625 55.465 56.048 0.069 0.000 1.221 167 H CB 2.830 32.617 29.762 0.042 0.000 1.799 167 H HN 0.654 nan 8.280 nan 0.000 0.568 168 V N -0.722 119.413 119.914 0.368 0.000 3.087 168 V HA 0.289 4.410 4.120 0.002 0.000 0.306 168 V C -0.056 175.848 176.094 -0.316 0.000 1.187 168 V CA -0.899 61.458 62.300 0.095 0.000 0.999 168 V CB 2.302 34.122 31.823 -0.006 0.000 1.049 168 V HN 0.828 nan 8.190 nan 0.000 0.431 169 D N 0.739 120.701 120.400 -0.731 0.000 2.349 169 D HA 0.257 4.898 4.640 0.002 0.000 0.214 169 D C 1.388 177.573 176.300 -0.193 0.000 1.063 169 D CA 0.714 54.264 54.000 -0.750 0.000 0.847 169 D CB 0.362 40.512 40.800 -1.084 0.000 0.933 169 D HN 1.954 nan 8.370 nan 0.000 0.513 170 G N 0.469 109.161 108.800 -0.181 0.000 2.153 170 G HA2 -0.319 3.642 3.960 0.002 0.000 0.252 170 G HA3 -0.319 3.642 3.960 0.002 0.000 0.252 170 G C 0.422 175.312 174.900 -0.017 0.000 0.994 170 G CA 0.383 45.468 45.100 -0.024 0.000 0.698 170 G HN 0.472 nan 8.290 nan 0.000 0.521 171 E N -1.678 118.467 120.200 -0.093 0.000 2.794 171 E HA 0.409 4.760 4.350 0.002 0.000 0.203 171 E C 1.347 177.873 176.600 -0.123 0.000 0.953 171 E CA 0.407 56.749 56.400 -0.096 0.000 1.284 171 E CB 0.754 30.418 29.700 -0.060 0.000 1.077 171 E HN 1.292 nan 8.360 nan 0.000 0.508 172 G N 1.147 109.861 108.800 -0.144 0.000 2.205 172 G HA2 -0.181 3.780 3.960 0.002 0.000 0.180 172 G HA3 -0.181 3.780 3.960 0.002 0.000 0.180 172 G C 0.353 175.147 174.900 -0.177 0.000 1.004 172 G CA -0.063 44.951 45.100 -0.143 0.000 0.670 172 G HN 0.110 nan 8.290 nan 0.000 0.496 173 T N 1.217 115.656 114.554 -0.192 0.000 2.947 173 T HA 0.451 4.802 4.350 0.002 0.000 0.337 173 T C 0.175 174.824 174.700 -0.085 0.000 1.139 173 T CA 0.067 62.081 62.100 -0.144 0.000 0.992 173 T CB 1.194 70.050 68.868 -0.021 0.000 1.043 173 T HN 0.703 nan 8.240 nan 0.000 0.498 174 C N 5.742 124.889 119.300 -0.255 0.000 2.566 174 C HA 0.604 5.065 4.460 0.002 0.000 0.393 174 C C 0.336 175.300 174.990 -0.042 0.000 1.309 174 C CA -0.816 58.107 59.018 -0.157 0.000 1.801 174 C CB -1.616 25.888 27.740 -0.393 0.000 2.493 174 C HN 0.820 nan 8.230 nan 0.000 0.575 175 L N 9.049 130.334 121.223 0.102 0.000 2.272 175 L HA 0.768 5.109 4.340 0.002 0.000 0.289 175 L C -0.008 176.774 176.870 -0.147 0.000 1.032 175 L CA 0.273 55.080 54.840 -0.055 0.000 0.810 175 L CB 1.235 43.172 42.059 -0.203 0.000 1.205 175 L HN 0.742 nan 8.230 nan 0.000 0.422 176 V N 1.002 120.735 119.914 -0.301 0.000 3.105 176 V HA 0.877 4.998 4.120 0.002 0.000 0.311 176 V C -0.422 175.536 176.094 -0.226 0.000 1.287 176 V CA -0.147 61.931 62.300 -0.370 0.000 1.066 176 V CB 1.766 33.154 31.823 -0.725 0.000 1.105 176 V HN 0.835 nan 8.190 nan 0.000 0.462 177 T N -2.888 111.604 114.554 -0.103 0.000 2.881 177 T HA 0.535 4.886 4.350 0.002 0.000 0.290 177 T C 0.353 175.244 174.700 0.318 0.000 1.000 177 T CA -0.257 61.913 62.100 0.117 0.000 0.978 177 T CB 1.883 70.793 68.868 0.071 0.000 0.997 177 T HN 0.791 nan 8.240 nan 0.000 0.443 178 E N 1.532 121.979 120.200 0.411 0.000 2.058 178 E HA -0.216 4.135 4.350 0.002 0.000 0.194 178 E C 1.762 178.436 176.600 0.124 0.000 0.997 178 E CA 1.334 57.899 56.400 0.276 0.000 0.801 178 E CB 0.029 29.786 29.700 0.095 0.000 0.746 178 E HN 0.915 nan 8.360 nan 0.000 0.450 179 E N 0.379 120.630 120.200 0.086 0.000 2.086 179 E HA -0.269 4.082 4.350 0.002 0.000 0.200 179 E C 2.143 178.767 176.600 0.041 0.000 1.012 179 E CA 1.597 58.021 56.400 0.041 0.000 0.812 179 E CB -0.104 29.615 29.700 0.032 0.000 0.743 179 E HN 0.289 nan 8.360 nan 0.000 0.453 180 C N -0.123 119.218 119.300 0.069 0.000 2.564 180 C HA 0.094 4.555 4.460 0.002 0.000 0.281 180 C C 2.556 177.566 174.990 0.034 0.000 1.314 180 C CA 0.001 59.055 59.018 0.059 0.000 1.706 180 C CB -1.015 26.780 27.740 0.092 0.000 2.109 180 C HN 0.461 nan 8.230 nan 0.000 0.502 181 L N 0.874 122.147 121.223 0.083 0.000 2.044 181 L HA 0.035 4.376 4.340 0.002 0.000 0.205 181 L C 1.730 178.634 176.870 0.057 0.000 1.075 181 L CA 1.419 56.309 54.840 0.084 0.000 0.747 181 L CB -0.800 41.406 42.059 0.244 0.000 0.903 181 L HN 0.376 nan 8.230 nan 0.000 0.435 182 L N 0.412 121.670 121.223 0.058 0.000 2.779 182 L HA 0.110 4.451 4.340 0.002 0.000 0.239 182 L C 0.455 177.289 176.870 -0.060 0.000 1.245 182 L CA -0.202 54.603 54.840 -0.058 0.000 1.064 182 L CB -0.784 41.182 42.059 -0.154 0.000 1.350 182 L HN 0.224 nan 8.230 nan 0.000 0.455 183 N N 1.845 120.518 118.700 -0.045 0.000 2.479 183 N HA 0.039 4.780 4.740 0.002 0.000 0.285 183 N C 1.057 176.517 175.510 -0.082 0.000 1.075 183 N CA -0.170 52.846 53.050 -0.056 0.000 0.967 183 N CB 1.522 39.984 38.487 -0.042 0.000 1.137 183 N HN 0.305 nan 8.380 nan 0.000 0.472 184 K N 1.883 122.233 120.400 -0.085 0.000 2.442 184 K HA -0.149 4.172 4.320 0.002 0.000 0.198 184 K C 0.680 177.214 176.600 -0.109 0.000 1.044 184 K CA 1.311 57.534 56.287 -0.106 0.000 0.948 184 K CB -0.133 32.312 32.500 -0.091 0.000 0.762 184 K HN 0.458 nan 8.250 nan 0.000 0.472 185 N N 0.366 119.010 118.700 -0.094 0.000 2.412 185 N HA -0.038 4.703 4.740 0.002 0.000 0.184 185 N C 1.062 176.498 175.510 -0.124 0.000 1.101 185 N CA 0.189 53.177 53.050 -0.103 0.000 0.881 185 N CB 0.216 38.645 38.487 -0.097 0.000 0.969 185 N HN 0.104 nan 8.380 nan 0.000 0.459 186 R N 0.725 121.157 120.500 -0.113 0.000 1.950 186 R HA 0.231 4.572 4.340 0.002 0.000 0.200 186 R C -0.001 176.231 176.300 -0.114 0.000 1.476 186 R CA 0.613 56.641 56.100 -0.120 0.000 1.145 186 R CB -1.007 29.233 30.300 -0.101 0.000 0.942 186 R HN 0.261 nan 8.270 nan 0.000 0.484 187 N N 1.982 120.617 118.700 -0.107 0.000 2.818 187 N HA 0.178 4.919 4.740 0.002 0.000 0.301 187 N C -2.023 173.403 175.510 -0.141 0.000 1.821 187 N CA -0.702 52.292 53.050 -0.093 0.000 0.930 187 N CB 1.358 39.807 38.487 -0.063 0.000 1.263 187 N HN 0.122 nan 8.380 nan 0.000 0.487 188 P HA -0.184 nan 4.420 nan 0.000 0.218 188 P C -0.109 176.972 177.300 -0.364 0.000 1.146 188 P CA 1.452 64.349 63.100 -0.340 0.000 0.813 188 P CB 0.272 31.710 31.700 -0.438 0.000 0.778 192 K N 0.301 120.592 120.400 -0.181 0.000 2.228 192 K HA 0.010 4.331 4.320 0.002 0.000 0.202 192 K C 1.028 177.526 176.600 -0.171 0.000 1.051 192 K CA 1.638 57.767 56.287 -0.263 0.000 0.960 192 K CB -0.271 31.939 32.500 -0.482 0.000 0.743 192 K HN 0.551 nan 8.250 nan 0.000 0.458 193 E N 0.904 121.031 120.200 -0.121 0.000 2.158 193 E HA -0.098 4.253 4.350 0.002 0.000 0.191 193 E C 1.991 178.574 176.600 -0.029 0.000 0.982 193 E CA 1.006 57.363 56.400 -0.072 0.000 0.823 193 E CB -0.021 29.654 29.700 -0.041 0.000 0.766 193 E HN 0.365 nan 8.360 nan 0.000 0.468 194 Q N 0.249 120.039 119.800 -0.017 0.000 1.993 194 Q HA -0.078 4.263 4.340 0.002 0.000 0.202 194 Q C 2.265 178.284 176.000 0.031 0.000 0.984 194 Q CA 1.296 57.113 55.803 0.023 0.000 0.837 194 Q CB -0.268 28.487 28.738 0.029 0.000 0.902 194 Q HN 0.246 nan 8.270 nan 0.000 0.423 195 I N 0.965 121.536 120.570 0.002 0.000 2.151 195 I HA -0.336 3.835 4.170 0.002 0.000 0.243 195 I C 2.397 178.517 176.117 0.005 0.000 1.080 195 I CA 1.378 62.677 61.300 -0.002 0.000 1.339 195 I CB -0.235 37.766 38.000 0.002 0.000 1.039 195 I HN 0.297 nan 8.210 nan 0.000 0.409 196 E N 0.255 120.422 120.200 -0.055 0.000 2.085 196 E HA -0.312 4.039 4.350 0.002 0.000 0.194 196 E C 2.039 178.662 176.600 0.037 0.000 0.994 196 E CA 1.569 57.827 56.400 -0.237 0.000 0.801 196 E CB 0.024 29.498 29.700 -0.377 0.000 0.743 196 E HN 0.339 nan 8.360 nan 0.000 0.453 197 E N 0.713 120.961 120.200 0.081 0.000 2.106 197 E HA -0.199 4.152 4.350 0.002 0.000 0.192 197 E C 1.751 178.492 176.600 0.234 0.000 0.984 197 E CA 1.206 57.703 56.400 0.162 0.000 0.806 197 E CB 0.022 29.794 29.700 0.121 0.000 0.750 197 E HN 0.143 nan 8.360 nan 0.000 0.458 198 E N 0.302 120.638 120.200 0.228 0.000 2.072 198 E HA -0.113 4.238 4.350 0.002 0.000 0.191 198 E C 2.255 179.088 176.600 0.388 0.000 0.985 198 E CA 0.880 57.478 56.400 0.330 0.000 0.801 198 E CB -0.343 29.465 29.700 0.179 0.000 0.750 198 E HN 0.383 nan 8.360 nan 0.000 0.452 199 L N 0.621 122.024 121.223 0.301 0.000 2.093 199 L HA -0.150 4.191 4.340 0.002 0.000 0.208 199 L C 2.368 179.482 176.870 0.406 0.000 1.085 199 L CA 1.103 56.164 54.840 0.369 0.000 0.755 199 L CB -0.325 41.965 42.059 0.384 0.000 0.904 199 L HN 0.073 nan 8.230 nan 0.000 0.435 200 K N 0.412 121.079 120.400 0.445 0.000 2.057 200 K HA -0.183 4.138 4.320 0.002 0.000 0.207 200 K C 2.126 178.864 176.600 0.230 0.000 1.049 200 K CA 1.361 57.834 56.287 0.309 0.000 0.931 200 K CB -0.098 32.582 32.500 0.300 0.000 0.714 200 K HN 0.263 nan 8.250 nan 0.000 0.440 201 K N -0.277 120.280 120.400 0.262 0.000 2.057 201 K HA -0.140 4.181 4.320 0.002 0.000 0.206 201 K C 1.985 178.629 176.600 0.073 0.000 1.050 201 K CA 1.508 57.900 56.287 0.175 0.000 0.935 201 K CB -0.077 32.562 32.500 0.232 0.000 0.715 201 K HN 0.201 nan 8.250 nan 0.000 0.439 202 Y N 0.162 120.550 120.300 0.147 0.000 2.389 202 Y HA 0.075 4.627 4.550 0.002 0.000 0.292 202 Y C 1.739 177.709 175.900 0.117 0.000 1.117 202 Y CA 0.432 58.589 58.100 0.096 0.000 1.195 202 Y CB 0.383 38.974 38.460 0.217 0.000 1.076 202 Y HN -0.115 nan 8.280 nan 0.000 0.548 203 L N -1.172 120.245 121.223 0.323 0.000 2.592 203 L HA 0.267 4.608 4.340 0.002 0.000 0.227 203 L C 1.465 178.444 176.870 0.181 0.000 1.127 203 L CA 0.578 55.559 54.840 0.235 0.000 0.884 203 L CB -0.281 41.896 42.059 0.197 0.000 1.065 203 L HN 0.376 nan 8.230 nan 0.000 0.457 204 G N 1.250 110.144 108.800 0.156 0.000 2.179 204 G HA2 -0.261 3.700 3.960 0.002 0.000 0.257 204 G HA3 -0.261 3.700 3.960 0.002 0.000 0.257 204 G C 0.306 175.234 174.900 0.046 0.000 1.010 204 G CA 0.405 45.582 45.100 0.128 0.000 0.736 204 G HN 0.277 nan 8.290 nan 0.000 0.513 205 V N -3.776 116.147 119.914 0.016 0.000 2.973 205 V HA 0.860 4.981 4.120 0.002 0.000 0.314 205 V C 0.892 176.926 176.094 -0.100 0.000 1.066 205 V CA -0.157 62.080 62.300 -0.106 0.000 1.021 205 V CB 1.763 33.423 31.823 -0.272 0.000 1.076 205 V HN 0.087 nan 8.190 nan 0.000 0.462 206 Q N 1.248 120.959 119.800 -0.148 0.000 2.431 206 Q HA 0.300 4.641 4.340 0.002 0.000 0.244 206 Q C 0.854 176.812 176.000 -0.070 0.000 0.880 206 Q CA 0.894 56.660 55.803 -0.062 0.000 0.954 206 Q CB 0.639 29.355 28.738 -0.036 0.000 1.105 206 Q HN 1.086 nan 8.270 nan 0.000 0.558 207 S N -1.294 114.264 115.700 -0.236 0.000 2.704 207 S HA 0.810 5.281 4.470 0.002 0.000 0.296 207 S C -0.920 173.379 174.600 -0.501 0.000 1.138 207 S CA -0.851 57.263 58.200 -0.144 0.000 0.875 207 S CB 1.349 64.551 63.200 0.003 0.000 1.151 207 S HN 0.019 nan 8.310 nan 0.000 0.500 208 F N -0.493 119.498 119.950 0.067 0.000 2.601 208 F HA 0.619 5.147 4.527 0.001 0.000 0.309 208 F C -0.652 175.152 175.800 0.007 0.000 1.089 208 F CA -0.909 57.077 58.000 -0.023 0.000 0.940 208 F CB 1.919 40.895 39.000 -0.040 0.000 1.273 208 F HN 0.491 nan 8.300 nan 0.000 0.450 209 I N 1.822 122.432 120.570 0.067 0.000 2.448 209 I HA 0.211 4.382 4.170 0.002 0.000 0.281 209 I C -1.569 174.530 176.117 -0.030 0.000 1.027 209 I CA -0.428 60.916 61.300 0.073 0.000 1.111 209 I CB 1.133 39.156 38.000 0.038 0.000 1.236 209 I HN 0.532 nan 8.210 nan 0.000 0.452 210 W N 7.322 128.677 121.300 0.093 0.000 2.316 210 W HA 0.507 5.168 4.660 0.001 0.000 0.308 210 W C -0.380 176.152 176.519 0.022 0.000 1.106 210 W CA -0.349 57.026 57.345 0.050 0.000 1.262 210 W CB 0.950 30.426 29.460 0.027 0.000 1.233 210 W HN 0.192 nan 8.180 nan 0.000 0.447 211 L N 6.398 127.735 121.223 0.190 0.000 2.325 211 L HA 0.286 4.627 4.340 0.002 0.000 0.279 211 L C -1.244 175.706 176.870 0.135 0.000 1.054 211 L CA -1.952 52.957 54.840 0.116 0.000 0.804 211 L CB 1.276 43.363 42.059 0.047 0.000 1.200 211 L HN 0.188 nan 8.230 nan 0.000 0.436 212 P HA -0.105 nan 4.420 nan 0.000 0.214 212 P C -0.034 177.300 177.300 0.057 0.000 1.163 212 P CA 1.568 64.707 63.100 0.065 0.000 0.889 212 P CB 0.272 31.986 31.700 0.024 0.000 0.790 213 R N -2.040 118.482 120.500 0.036 0.000 2.905 213 R HA 0.623 4.964 4.340 0.002 0.000 0.260 213 R C 0.483 176.797 176.300 0.023 0.000 1.086 213 R CA -0.819 55.297 56.100 0.026 0.000 0.978 213 R CB 1.097 31.401 30.300 0.007 0.000 1.215 213 R HN -0.004 nan 8.270 nan 0.000 0.480 214 G N 0.377 109.188 108.800 0.018 0.000 2.510 214 G HA2 0.360 4.322 3.960 0.002 0.000 0.280 214 G HA3 0.360 4.322 3.960 0.002 0.000 0.280 214 G C -0.918 173.983 174.900 0.002 0.000 1.386 214 G CA -0.566 44.540 45.100 0.010 0.000 1.047 214 G HN 0.316 nan 8.290 nan 0.000 0.527 215 L N -0.529 120.687 121.223 -0.012 0.000 2.426 215 L HA 0.298 4.639 4.340 0.002 0.000 0.271 215 L C 0.173 177.061 176.870 0.031 0.000 1.169 215 L CA -0.628 54.208 54.840 -0.006 0.000 0.836 215 L CB 0.610 42.641 42.059 -0.045 0.000 1.112 215 L HN 0.511 nan 8.230 nan 0.000 0.465 216 Y N 4.833 125.070 120.300 -0.104 0.000 2.721 216 Y HA 0.282 4.833 4.550 0.002 0.000 0.329 216 Y C 1.328 177.153 175.900 -0.125 0.000 1.211 216 Y CA 0.714 58.752 58.100 -0.104 0.000 1.512 216 Y CB 0.377 38.777 38.460 -0.100 0.000 1.249 216 Y HN 0.874 nan 8.280 nan 0.000 0.549 217 G N 4.096 112.616 108.800 -0.466 0.000 2.176 217 G HA2 -0.264 3.697 3.960 0.002 0.000 0.232 217 G HA3 -0.264 3.697 3.960 0.002 0.000 0.232 217 G C 0.142 174.857 174.900 -0.309 0.000 0.986 217 G CA 0.151 44.950 45.100 -0.502 0.000 0.643 217 G HN 0.656 nan 8.290 nan 0.000 0.522 218 D N 0.224 120.488 120.400 -0.227 0.000 2.615 218 D HA 0.267 4.909 4.640 0.002 0.000 0.236 218 D C 1.603 177.783 176.300 -0.200 0.000 1.233 218 D CA 0.168 54.028 54.000 -0.233 0.000 0.829 218 D CB 0.528 41.213 40.800 -0.192 0.000 1.024 218 D HN 0.611 nan 8.370 nan 0.000 0.490 219 E N 0.388 120.483 120.200 -0.174 0.000 2.274 219 E HA -0.123 4.228 4.350 0.002 0.000 0.194 219 E C 1.055 177.560 176.600 -0.159 0.000 0.996 219 E CA 1.041 57.363 56.400 -0.129 0.000 0.840 219 E CB 0.317 29.961 29.700 -0.094 0.000 0.772 219 E HN -0.000 nan 8.360 nan 0.000 0.491 220 D N -0.177 120.093 120.400 -0.216 0.000 2.144 220 D HA -0.123 4.519 4.640 0.002 0.000 0.200 220 D C 1.687 177.821 176.300 -0.277 0.000 0.978 220 D CA 1.899 55.759 54.000 -0.234 0.000 0.833 220 D CB -0.287 40.347 40.800 -0.275 0.000 0.961 220 D HN 0.397 nan 8.370 nan 0.000 0.470 221 T N -2.481 111.841 114.554 -0.387 0.000 3.086 221 T HA 0.082 4.433 4.350 0.002 0.000 0.250 221 T C 0.293 174.884 174.700 -0.181 0.000 1.074 221 T CA -0.214 61.620 62.100 -0.442 0.000 0.988 221 T CB 0.053 68.334 68.868 -0.978 0.000 0.988 221 T HN -0.105 nan 8.240 nan 0.000 0.530 222 N N 0.698 119.321 118.700 -0.128 0.000 2.818 222 N HA -0.093 4.648 4.740 0.002 0.000 0.250 222 N C 0.729 176.233 175.510 -0.009 0.000 1.108 222 N CA 0.993 54.019 53.050 -0.041 0.000 0.745 222 N CB -1.796 36.697 38.487 0.009 0.000 1.104 222 N HN 1.037 nan 8.380 nan 0.000 0.557 223 G N -0.192 108.564 108.800 -0.073 0.000 2.289 223 G HA2 -0.352 3.609 3.960 0.002 0.000 0.280 223 G HA3 -0.352 3.609 3.960 0.002 0.000 0.280 223 G C -0.166 174.785 174.900 0.086 0.000 1.089 223 G CA 0.239 45.326 45.100 -0.021 0.000 0.939 223 G HN 0.832 nan 8.290 nan 0.000 0.499 224 H N -1.414 117.620 119.070 -0.059 0.000 2.948 224 H HA 0.123 4.680 4.556 0.002 0.000 0.351 224 H C 1.912 177.215 175.328 -0.042 0.000 1.079 224 H CA 0.096 56.119 56.048 -0.041 0.000 1.407 224 H CB 0.972 30.716 29.762 -0.030 0.000 1.373 224 H HN 0.258 nan 8.280 nan 0.000 0.605 225 I N 2.173 122.773 120.570 0.050 0.000 2.315 225 I HA -0.303 3.868 4.170 0.002 0.000 0.251 225 I C 1.784 177.942 176.117 0.068 0.000 1.125 225 I CA 1.701 63.018 61.300 0.029 0.000 1.392 225 I CB -0.199 37.799 38.000 -0.003 0.000 1.065 225 I HN 0.721 nan 8.210 nan 0.000 0.424 226 D N -0.238 120.210 120.400 0.081 0.000 2.403 226 D HA -0.114 4.527 4.640 0.002 0.000 0.227 226 D C 0.473 176.796 176.300 0.038 0.000 0.995 226 D CA 0.414 54.471 54.000 0.093 0.000 0.928 226 D CB -0.812 40.036 40.800 0.080 0.000 0.887 226 D HN 0.416 nan 8.370 nan 0.000 0.529 230 C N 1.950 121.109 119.300 -0.236 0.000 3.323 230 C HA 0.747 5.208 4.460 0.002 0.000 0.324 230 C C -1.042 173.741 174.990 -0.344 0.000 1.428 230 C CA -0.556 58.194 59.018 -0.447 0.000 1.368 230 C CB 1.500 28.924 27.740 -0.527 0.000 1.731 230 C HN 0.774 nan 8.230 nan 0.000 0.455 231 F N 0.716 120.626 119.950 -0.068 0.000 2.384 231 F HA 0.484 5.012 4.527 0.002 0.000 0.338 231 F C 1.094 177.088 175.800 0.324 0.000 1.103 231 F CA -0.049 58.050 58.000 0.164 0.000 1.157 231 F CB 0.847 40.052 39.000 0.342 0.000 1.167 231 F HN 0.723 nan 8.300 nan 0.000 0.529 232 A N 3.300 126.369 122.820 0.416 0.000 2.220 232 A HA 0.379 4.700 4.320 0.002 0.000 0.211 232 A C 0.477 177.989 177.584 -0.120 0.000 1.176 232 A CA 0.292 52.486 52.037 0.262 0.000 0.834 232 A CB -0.190 18.836 19.000 0.043 0.000 0.868 232 A HN 0.874 nan 8.150 nan 0.000 0.488 233 R N -3.930 116.470 120.500 -0.166 0.000 3.214 233 R HA 0.194 4.535 4.340 0.002 0.000 0.283 233 R C -3.559 172.546 176.300 -0.326 0.000 0.945 233 R CA -1.356 54.185 56.100 -0.931 0.000 0.817 233 R CB -0.650 29.218 30.300 -0.720 0.000 1.393 233 R HN -0.161 nan 8.270 nan 0.000 0.523 234 P HA 0.124 nan 4.420 nan 0.000 0.268 234 P C 0.377 177.666 177.300 -0.019 0.000 1.205 234 P CA 1.806 64.855 63.100 -0.085 0.000 0.771 234 P CB 0.772 32.412 31.700 -0.100 0.000 0.858 235 G N 1.253 110.104 108.800 0.085 0.000 2.166 235 G HA2 -0.192 3.769 3.960 0.002 0.000 0.260 235 G HA3 -0.192 3.769 3.960 0.002 0.000 0.260 235 G C -0.126 174.835 174.900 0.102 0.000 0.986 235 G CA 0.063 45.221 45.100 0.096 0.000 0.683 235 G HN 0.527 nan 8.290 nan 0.000 0.527 236 V N 0.231 120.239 119.914 0.158 0.000 2.577 236 V HA 0.571 4.692 4.120 0.002 0.000 0.294 236 V C 0.192 176.368 176.094 0.137 0.000 1.052 236 V CA -0.361 61.988 62.300 0.081 0.000 0.891 236 V CB 1.836 33.648 31.823 -0.018 0.000 1.017 236 V HN 1.128 nan 8.190 nan 0.000 0.436 237 V N 3.277 123.232 119.914 0.068 0.000 2.667 237 V HA 0.766 4.887 4.120 0.002 0.000 0.308 237 V C -0.405 175.700 176.094 0.019 0.000 1.048 237 V CA -0.889 61.411 62.300 0.001 0.000 0.928 237 V CB 1.880 33.606 31.823 -0.162 0.000 1.004 237 V HN 0.622 nan 8.190 nan 0.000 0.444 238 L N 4.088 125.348 121.223 0.062 0.000 2.312 238 L HA 0.618 4.959 4.340 0.002 0.000 0.281 238 L C -0.454 176.462 176.870 0.077 0.000 1.070 238 L CA -0.374 54.529 54.840 0.106 0.000 0.805 238 L CB 1.507 43.705 42.059 0.232 0.000 1.174 238 L HN 0.648 nan 8.230 nan 0.000 0.434 239 L N 1.914 123.193 121.223 0.093 0.000 2.381 239 L HA 0.446 4.787 4.340 0.002 0.000 0.274 239 L C -0.180 176.798 176.870 0.181 0.000 0.988 239 L CA 0.028 54.934 54.840 0.109 0.000 0.824 239 L CB 2.014 44.132 42.059 0.099 0.000 1.263 239 L HN 0.491 nan 8.230 nan 0.000 0.410 240 S N 5.074 120.868 115.700 0.156 0.000 2.575 240 S HA 0.141 4.612 4.470 0.002 0.000 0.295 240 S C -0.890 173.807 174.600 0.162 0.000 1.267 240 S CA 0.129 58.421 58.200 0.152 0.000 1.074 240 S CB -0.130 63.115 63.200 0.076 0.000 0.829 240 S HN 0.622 nan 8.310 nan 0.000 0.497 241 W N 1.926 123.161 121.300 -0.109 0.000 3.107 241 W HA 0.508 5.169 4.660 0.002 0.000 0.331 241 W C -0.792 175.547 176.519 -0.300 0.000 1.204 241 W CA -0.512 56.667 57.345 -0.278 0.000 1.184 241 W CB 2.075 31.231 29.460 -0.507 0.000 1.421 241 W HN 0.557 nan 8.180 nan 0.000 0.544 242 T N 1.997 115.904 114.554 -1.079 0.000 2.889 242 T HA 0.214 4.565 4.350 0.002 0.000 0.315 242 T C -0.472 173.993 174.700 -0.393 0.000 1.291 242 T CA -0.317 61.515 62.100 -0.447 0.000 1.028 242 T CB 1.590 70.370 68.868 -0.146 0.000 1.235 242 T HN 0.402 nan 8.240 nan 0.000 0.491 243 D N 1.371 121.857 120.400 0.143 0.000 2.369 243 D HA 0.127 4.768 4.640 0.002 0.000 0.211 243 D C -0.174 176.080 176.300 -0.078 0.000 1.077 243 D CA -0.036 54.100 54.000 0.227 0.000 0.842 243 D CB 0.457 41.499 40.800 0.403 0.000 0.947 243 D HN 0.504 nan 8.370 nan 0.000 0.509 244 D N 1.565 121.923 120.400 -0.071 0.000 2.374 244 D HA 0.012 4.654 4.640 0.002 0.000 0.240 244 D C 0.900 176.991 176.300 -0.348 0.000 1.229 244 D CA 0.041 53.952 54.000 -0.149 0.000 0.895 244 D CB 0.717 41.492 40.800 -0.043 0.000 1.046 244 D HN 0.064 nan 8.370 nan 0.000 0.498 245 E N 1.265 121.102 120.200 -0.606 0.000 2.472 245 E HA -0.120 4.231 4.350 0.002 0.000 0.200 245 E C 1.550 177.980 176.600 -0.285 0.000 1.046 245 E CA 0.772 56.716 56.400 -0.759 0.000 0.871 245 E CB 0.138 29.416 29.700 -0.702 0.000 0.806 245 E HN 0.545 nan 8.360 nan 0.000 0.533 246 T N -1.466 112.982 114.554 -0.177 0.000 3.081 246 T HA -0.059 4.292 4.350 0.002 0.000 0.255 246 T C 0.680 175.339 174.700 -0.068 0.000 1.113 246 T CA -0.194 61.850 62.100 -0.094 0.000 1.082 246 T CB 0.157 68.989 68.868 -0.060 0.000 0.939 246 T HN -0.133 nan 8.240 nan 0.000 0.506 247 D N 2.337 122.696 120.400 -0.069 0.000 2.350 247 D HA 0.226 4.867 4.640 0.002 0.000 0.249 247 D C -1.704 174.516 176.300 -0.134 0.000 1.119 247 D CA -2.378 51.589 54.000 -0.054 0.000 0.886 247 D CB 1.876 42.658 40.800 -0.029 0.000 1.195 247 D HN -0.024 nan 8.370 nan 0.000 0.437 248 P HA -0.149 nan 4.420 nan 0.000 0.221 248 P C 0.959 177.966 177.300 -0.489 0.000 1.145 248 P CA 1.018 63.784 63.100 -0.556 0.000 0.795 248 P CB 0.305 31.234 31.700 -1.286 0.000 0.775 249 Q N -1.477 118.124 119.800 -0.331 0.000 2.297 249 Q HA -0.169 4.172 4.340 0.002 0.000 0.204 249 Q C 1.883 177.749 176.000 -0.224 0.000 0.962 249 Q CA 1.139 56.821 55.803 -0.203 0.000 0.879 249 Q CB -1.175 27.514 28.738 -0.083 0.000 0.947 249 Q HN 0.275 nan 8.270 nan 0.000 0.462 250 Y N 1.439 121.550 120.300 -0.315 0.000 2.145 250 Y HA -0.244 4.308 4.550 0.002 0.000 0.286 250 Y C 1.885 177.582 175.900 -0.338 0.000 1.145 250 Y CA 2.342 60.208 58.100 -0.390 0.000 1.148 250 Y CB -0.153 38.126 38.460 -0.301 0.000 0.981 250 Y HN 0.437 nan 8.280 nan 0.000 0.507 251 E N -0.171 119.870 120.200 -0.264 0.000 2.265 251 E HA -0.196 4.155 4.350 0.002 0.000 0.196 251 E C 2.072 178.507 176.600 -0.275 0.000 0.996 251 E CA 1.172 57.408 56.400 -0.272 0.000 0.832 251 E CB -0.301 29.333 29.700 -0.109 0.000 0.756 251 E HN 0.479 nan 8.360 nan 0.000 0.491 252 R N 0.557 120.904 120.500 -0.255 0.000 2.093 252 R HA 0.072 4.413 4.340 0.002 0.000 0.224 252 R C 2.484 178.661 176.300 -0.204 0.000 1.101 252 R CA 1.228 57.221 56.100 -0.178 0.000 0.979 252 R CB -0.034 30.191 30.300 -0.126 0.000 0.877 252 R HN 0.108 nan 8.270 nan 0.000 0.441 253 S N 0.498 115.989 115.700 -0.349 0.000 2.355 253 S HA -0.095 4.377 4.470 0.002 0.000 0.222 253 S C 2.074 176.532 174.600 -0.237 0.000 1.031 253 S CA 1.136 59.123 58.200 -0.356 0.000 0.993 253 S CB -0.126 62.580 63.200 -0.824 0.000 0.859 253 S HN 0.049 nan 8.310 nan 0.000 0.453 254 V N 1.828 121.428 119.914 -0.523 0.000 2.407 254 V HA -0.179 3.942 4.120 0.002 0.000 0.248 254 V C 2.438 178.505 176.094 -0.046 0.000 1.055 254 V CA 1.782 63.979 62.300 -0.172 0.000 1.049 254 V CB -0.599 30.995 31.823 -0.381 0.000 0.662 254 V HN 0.514 nan 8.190 nan 0.000 0.455 255 E N 0.367 120.502 120.200 -0.108 0.000 2.038 255 E HA -0.257 4.094 4.350 0.002 0.000 0.195 255 E C 2.220 178.819 176.600 -0.002 0.000 1.000 255 E CA 1.578 57.949 56.400 -0.048 0.000 0.803 255 E CB -0.250 29.414 29.700 -0.060 0.000 0.750 255 E HN 0.571 nan 8.360 nan 0.000 0.448 256 A N 0.640 123.463 122.820 0.006 0.000 2.015 256 A HA -0.118 4.203 4.320 0.002 0.000 0.219 256 A C 2.058 179.678 177.584 0.060 0.000 1.163 256 A CA 0.904 52.962 52.037 0.034 0.000 0.646 256 A CB -0.430 18.588 19.000 0.031 0.000 0.806 256 A HN 0.375 nan 8.150 nan 0.000 0.448 257 L N -0.609 120.680 121.223 0.110 0.000 2.156 257 L HA -0.040 4.301 4.340 0.002 0.000 0.208 257 L C 2.536 179.430 176.870 0.041 0.000 1.095 257 L CA 2.187 57.080 54.840 0.089 0.000 0.770 257 L CB -0.524 41.628 42.059 0.156 0.000 0.914 257 L HN 0.328 nan 8.230 nan 0.000 0.439 258 S N -1.318 114.407 115.700 0.042 0.000 2.345 258 S HA -0.153 4.318 4.470 0.002 0.000 0.220 258 S C 1.977 176.593 174.600 0.027 0.000 1.031 258 S CA 1.549 59.766 58.200 0.027 0.000 0.996 258 S CB -0.419 62.794 63.200 0.022 0.000 0.882 258 S HN 0.292 nan 8.310 nan 0.000 0.445 259 V N 2.260 122.193 119.914 0.032 0.000 2.282 259 V HA -0.203 3.918 4.120 0.002 0.000 0.249 259 V C 2.441 178.558 176.094 0.038 0.000 1.057 259 V CA 2.117 64.442 62.300 0.040 0.000 1.032 259 V CB -0.778 31.075 31.823 0.051 0.000 0.645 259 V HN 0.469 nan 8.190 nan 0.000 0.447 260 L N -0.097 121.143 121.223 0.028 0.000 2.093 260 L HA -0.107 4.234 4.340 0.002 0.000 0.208 260 L C 2.417 179.297 176.870 0.017 0.000 1.085 260 L CA 1.468 56.318 54.840 0.018 0.000 0.755 260 L CB -0.512 41.547 42.059 -0.001 0.000 0.904 260 L HN 0.284 nan 8.230 nan 0.000 0.435 261 S N -0.176 115.530 115.700 0.010 0.000 2.547 261 S HA -0.025 4.446 4.470 0.002 0.000 0.235 261 S C 1.161 175.770 174.600 0.014 0.000 0.980 261 S CA 0.595 58.798 58.200 0.004 0.000 0.941 261 S CB -0.214 62.980 63.200 -0.009 0.000 0.763 261 S HN 0.436 nan 8.310 nan 0.000 0.532 262 N N 0.948 119.663 118.700 0.024 0.000 2.204 262 N HA 0.197 4.938 4.740 0.002 0.000 0.219 262 N C -0.727 174.807 175.510 0.040 0.000 1.151 262 N CA 0.060 53.128 53.050 0.029 0.000 0.867 262 N CB 0.838 39.342 38.487 0.029 0.000 1.043 262 N HN 0.095 nan 8.380 nan 0.000 0.516 263 S N 0.860 116.586 115.700 0.044 0.000 2.508 263 S HA 0.513 4.984 4.470 0.002 0.000 0.284 263 S C 0.224 174.859 174.600 0.058 0.000 1.192 263 S CA -0.368 57.868 58.200 0.060 0.000 1.070 263 S CB 1.479 64.719 63.200 0.067 0.000 1.004 263 S HN 0.079 nan 8.310 nan 0.000 0.493 264 I N 3.197 123.805 120.570 0.063 0.000 2.406 264 I HA 0.274 4.445 4.170 0.002 0.000 0.290 264 I C -0.112 176.044 176.117 0.066 0.000 0.999 264 I CA -0.899 60.434 61.300 0.055 0.000 1.124 264 I CB 1.749 39.775 38.000 0.043 0.000 1.289 264 I HN 0.618 nan 8.210 nan 0.000 0.441 265 D N 5.331 125.770 120.400 0.065 0.000 2.398 265 D HA 0.186 4.827 4.640 0.002 0.000 0.264 265 D C 1.109 177.427 176.300 0.029 0.000 1.263 265 D CA -0.358 53.681 54.000 0.064 0.000 1.037 265 D CB 0.642 41.487 40.800 0.074 0.000 1.101 265 D HN 0.486 nan 8.370 nan 0.000 0.551 266 A N -0.849 121.972 122.820 0.002 0.000 2.014 266 A HA -0.074 4.247 4.320 0.002 0.000 0.218 266 A C 2.051 179.626 177.584 -0.016 0.000 1.163 266 A CA 0.792 52.819 52.037 -0.016 0.000 0.652 266 A CB -0.493 18.475 19.000 -0.054 0.000 0.808 266 A HN 0.487 nan 8.150 nan 0.000 0.449 267 R N -1.306 119.182 120.500 -0.020 0.000 2.317 267 R HA 0.226 4.567 4.340 0.002 0.000 0.208 267 R C 0.969 177.264 176.300 -0.008 0.000 0.914 267 R CA 0.513 56.601 56.100 -0.020 0.000 1.060 267 R CB 0.051 30.333 30.300 -0.030 0.000 1.015 267 R HN 0.635 nan 8.270 nan 0.000 0.498 268 G N 1.502 110.304 108.800 0.003 0.000 2.130 268 G HA2 -0.270 3.691 3.960 0.002 0.000 0.216 268 G HA3 -0.270 3.691 3.960 0.002 0.000 0.216 268 G C -0.196 174.709 174.900 0.009 0.000 0.999 268 G CA -0.452 44.653 45.100 0.008 0.000 0.686 268 G HN 0.235 nan 8.290 nan 0.000 0.515 269 R N 0.196 120.704 120.500 0.013 0.000 2.474 269 R HA 0.482 4.823 4.340 0.002 0.000 0.295 269 R C 0.204 176.519 176.300 0.026 0.000 0.980 269 R CA -0.729 55.380 56.100 0.014 0.000 0.934 269 R CB 1.174 31.481 30.300 0.011 0.000 1.101 269 R HN 0.108 nan 8.270 nan 0.000 0.469 270 K N 2.784 123.195 120.400 0.018 0.000 2.349 270 K HA 0.144 4.465 4.320 0.002 0.000 0.288 270 K C 0.159 176.774 176.600 0.026 0.000 1.058 270 K CA -0.295 56.005 56.287 0.021 0.000 0.953 270 K CB 0.598 33.105 32.500 0.011 0.000 0.997 270 K HN 0.295 nan 8.250 nan 0.000 0.477 271 I N 3.461 124.054 120.570 0.038 0.000 2.668 271 I HA -0.087 4.084 4.170 0.002 0.000 0.285 271 I C 0.721 176.848 176.117 0.017 0.000 1.168 271 I CA 0.679 62.006 61.300 0.045 0.000 1.424 271 I CB 0.385 38.418 38.000 0.054 0.000 1.377 271 I HN 0.612 nan 8.210 nan 0.000 0.560 272 Q N 6.441 126.248 119.800 0.011 0.000 2.340 272 Q HA 0.403 4.744 4.340 0.002 0.000 0.259 272 Q C -1.441 174.548 176.000 -0.018 0.000 0.964 272 Q CA -0.545 55.251 55.803 -0.013 0.000 0.900 272 Q CB 1.437 30.163 28.738 -0.020 0.000 1.228 272 Q HN 0.472 nan 8.270 nan 0.000 0.449 273 V N 6.280 126.170 119.914 -0.041 0.000 2.407 273 V HA 0.386 4.507 4.120 0.002 0.000 0.278 273 V C 0.111 176.160 176.094 -0.075 0.000 1.037 273 V CA -0.494 61.774 62.300 -0.053 0.000 0.900 273 V CB 1.295 33.075 31.823 -0.072 0.000 0.983 273 V HN 0.744 nan 8.190 nan 0.000 0.459 274 I N 4.797 125.339 120.570 -0.046 0.000 2.359 274 I HA 0.376 4.547 4.170 0.002 0.000 0.294 274 I C 0.302 176.396 176.117 -0.038 0.000 0.987 274 I CA -0.525 60.749 61.300 -0.044 0.000 1.225 274 I CB 1.408 39.404 38.000 -0.006 0.000 1.366 274 I HN 0.521 nan 8.210 nan 0.000 0.466 275 K N 5.526 125.870 120.400 -0.094 0.000 2.249 275 K HA 0.430 4.751 4.320 0.002 0.000 0.280 275 K C -0.980 175.698 176.600 0.129 0.000 1.033 275 K CA -0.568 55.670 56.287 -0.082 0.000 0.946 275 K CB 1.167 33.414 32.500 -0.421 0.000 1.005 275 K HN 0.237 nan 8.250 nan 0.000 0.469 276 L N 4.732 126.080 121.223 0.209 0.000 2.353 276 L HA 0.291 4.632 4.340 0.002 0.000 0.270 276 L C -1.516 175.592 176.870 0.397 0.000 1.003 276 L CA -0.438 54.584 54.840 0.304 0.000 0.862 276 L CB 0.380 42.612 42.059 0.288 0.000 1.221 276 L HN 0.491 nan 8.230 nan 0.000 0.430 277 Y N 5.053 125.529 120.300 0.292 0.000 2.442 277 Y HA 0.276 4.827 4.550 0.002 0.000 0.330 277 Y C 1.184 177.324 175.900 0.400 0.000 1.129 277 Y CA -0.380 57.918 58.100 0.330 0.000 1.365 277 Y CB 0.573 39.193 38.460 0.267 0.000 1.233 277 Y HN 0.572 nan 8.280 nan 0.000 0.529 278 I N 3.987 124.798 120.570 0.402 0.000 3.112 278 I HA 0.222 4.393 4.170 0.002 0.000 0.284 278 I C -2.205 174.124 176.117 0.353 0.000 1.227 278 I CA -2.111 59.364 61.300 0.292 0.000 1.369 278 I CB 0.094 38.129 38.000 0.058 0.000 1.376 278 I HN 0.311 nan 8.210 nan 0.000 0.608 279 P HA 0.056 nan 4.420 nan 0.000 0.275 279 P C -0.822 176.534 177.300 0.094 0.000 1.266 279 P CA -0.343 62.908 63.100 0.253 0.000 0.793 279 P CB 0.245 32.023 31.700 0.129 0.000 1.074 280 E N 0.266 120.524 120.200 0.097 0.000 2.458 280 E HA 0.042 4.393 4.350 0.002 0.000 0.264 280 E C -2.077 174.493 176.600 -0.051 0.000 1.097 280 E CA -1.343 55.086 56.400 0.049 0.000 0.973 280 E CB -1.314 28.426 29.700 0.067 0.000 0.963 280 E HN 0.270 nan 8.360 nan 0.000 0.451 281 P HA 0.029 nan 4.420 nan 0.000 0.264 281 P C -0.872 176.173 177.300 -0.425 0.000 1.193 281 P CA 0.420 63.361 63.100 -0.264 0.000 0.763 281 P CB 0.383 31.996 31.700 -0.144 0.000 0.810 282 L N 4.213 125.077 121.223 -0.598 0.000 2.331 282 L HA 0.523 4.864 4.340 0.002 0.000 0.275 282 L C -0.150 176.326 176.870 -0.657 0.000 1.022 282 L CA -0.650 53.920 54.840 -0.450 0.000 0.812 282 L CB 0.903 42.772 42.059 -0.317 0.000 1.257 282 L HN 0.428 nan 8.230 nan 0.000 0.435 286 E N 0.708 120.922 120.200 0.023 0.000 2.110 286 E HA -0.128 4.223 4.350 0.002 0.000 0.193 286 E C 1.738 178.353 176.600 0.024 0.000 0.988 286 E CA 2.160 58.570 56.400 0.017 0.000 0.804 286 E CB -0.104 29.605 29.700 0.014 0.000 0.745 286 E HN 0.734 nan 8.360 nan 0.000 0.458 287 E N 0.155 120.379 120.200 0.040 0.000 2.077 287 E HA -0.253 4.098 4.350 0.002 0.000 0.193 287 E C 1.715 178.348 176.600 0.056 0.000 0.989 287 E CA 1.453 57.890 56.400 0.062 0.000 0.800 287 E CB -0.040 29.705 29.700 0.075 0.000 0.746 287 E HN 0.421 nan 8.360 nan 0.000 0.452 288 E N -0.036 120.190 120.200 0.043 0.000 2.076 288 E HA -0.085 4.266 4.350 0.002 0.000 0.190 288 E C 2.145 178.728 176.600 -0.029 0.000 0.979 288 E CA 0.813 57.225 56.400 0.020 0.000 0.807 288 E CB -0.039 29.685 29.700 0.040 0.000 0.761 288 E HN 0.060 nan 8.360 nan 0.000 0.454 289 S N 0.710 116.400 115.700 -0.017 0.000 2.382 289 S HA -0.138 4.333 4.470 0.002 0.000 0.228 289 S C 2.020 176.593 174.600 -0.047 0.000 1.027 289 S CA 1.428 59.609 58.200 -0.032 0.000 0.991 289 S CB -0.178 63.011 63.200 -0.018 0.000 0.823 289 S HN 0.356 nan 8.310 nan 0.000 0.469 290 S N 0.003 115.680 115.700 -0.038 0.000 2.555 290 S HA 0.126 4.597 4.470 0.002 0.000 0.230 290 S C 1.674 176.222 174.600 -0.086 0.000 0.978 290 S CA 0.765 58.943 58.200 -0.037 0.000 0.934 290 S CB -0.362 62.836 63.200 -0.003 0.000 0.766 290 S HN 0.498 nan 8.310 nan 0.000 0.533 291 G N 0.488 109.176 108.800 -0.186 0.000 2.880 291 G HA2 0.286 4.247 3.960 0.002 0.000 0.209 291 G HA3 0.286 4.247 3.960 0.002 0.000 0.209 291 G C 0.199 174.960 174.900 -0.231 0.000 1.157 291 G CA -0.256 44.597 45.100 -0.411 0.000 0.779 291 G HN 0.442 nan 8.290 nan 0.000 0.539 292 I N 1.681 122.174 120.570 -0.128 0.000 2.441 292 I HA 0.225 4.396 4.170 0.002 0.000 0.287 292 I C 0.285 176.377 176.117 -0.042 0.000 1.049 292 I CA -0.597 60.660 61.300 -0.071 0.000 1.381 292 I CB 1.482 39.447 38.000 -0.059 0.000 1.409 292 I HN -0.246 nan 8.210 nan 0.000 0.523 293 T N 6.661 121.204 114.554 -0.019 0.000 2.728 293 T HA 0.253 4.604 4.350 0.002 0.000 0.296 293 T C 0.066 174.769 174.700 0.004 0.000 0.940 293 T CA -0.538 61.562 62.100 -0.001 0.000 1.013 293 T CB 0.056 68.933 68.868 0.015 0.000 0.912 293 T HN 0.417 nan 8.240 nan 0.000 0.484 294 Q N 2.724 122.526 119.800 0.004 0.000 2.323 294 Q HA 0.182 4.523 4.340 0.002 0.000 0.257 294 Q C 0.195 176.205 176.000 0.017 0.000 1.022 294 Q CA -0.341 55.467 55.803 0.009 0.000 0.919 294 Q CB 0.582 29.323 28.738 0.005 0.000 1.220 294 Q HN 0.712 nan 8.270 nan 0.000 0.427 295 D N 0.973 121.387 120.400 0.024 0.000 2.474 295 D HA 0.147 4.788 4.640 0.002 0.000 0.213 295 D C 0.987 177.306 176.300 0.032 0.000 1.120 295 D CA 0.330 54.347 54.000 0.028 0.000 0.836 295 D CB 0.588 41.407 40.800 0.033 0.000 1.019 295 D HN 0.664 nan 8.370 nan 0.000 0.507 296 G N 0.154 108.976 108.800 0.036 0.000 2.157 296 G HA2 -0.269 3.692 3.960 0.002 0.000 0.248 296 G HA3 -0.269 3.692 3.960 0.002 0.000 0.248 296 G C 0.875 175.809 174.900 0.057 0.000 0.979 296 G CA 0.274 45.398 45.100 0.040 0.000 0.650 296 G HN 0.271 nan 8.290 nan 0.000 0.529 297 E N -0.594 119.650 120.200 0.072 0.000 2.465 297 E HA 0.524 4.875 4.350 0.002 0.000 0.209 297 E C 1.140 177.840 176.600 0.167 0.000 0.951 297 E CA 0.962 57.425 56.400 0.105 0.000 0.997 297 E CB 0.999 30.751 29.700 0.087 0.000 1.025 297 E HN 1.002 nan 8.360 nan 0.000 0.500 298 A N 1.039 123.944 122.820 0.141 0.000 2.479 298 A HA 0.658 4.979 4.320 0.002 0.000 0.296 298 A C 0.049 177.688 177.584 0.092 0.000 1.121 298 A CA -0.829 51.313 52.037 0.175 0.000 0.743 298 A CB 0.744 19.844 19.000 0.167 0.000 1.323 298 A HN 0.150 nan 8.150 nan 0.000 0.415 299 I N -0.966 119.643 120.570 0.065 0.000 2.882 299 I HA 0.457 4.628 4.170 0.002 0.000 0.286 299 I C -2.364 173.745 176.117 -0.013 0.000 1.139 299 I CA -1.601 59.705 61.300 0.010 0.000 1.379 299 I CB -0.070 37.913 38.000 -0.028 0.000 1.410 299 I HN 0.245 nan 8.210 nan 0.000 0.594 300 P HA 0.205 nan 4.420 nan 0.000 0.269 300 P C -1.111 176.159 177.300 -0.051 0.000 1.209 300 P CA -0.172 62.909 63.100 -0.031 0.000 0.776 300 P CB 0.434 32.117 31.700 -0.028 0.000 0.876 301 R N 2.799 123.268 120.500 -0.051 0.000 2.358 301 R HA 0.444 4.785 4.340 0.002 0.000 0.309 301 R C -0.765 175.508 176.300 -0.045 0.000 1.026 301 R CA -0.452 55.610 56.100 -0.062 0.000 0.909 301 R CB 0.534 30.788 30.300 -0.076 0.000 1.153 301 R HN 0.506 nan 8.270 nan 0.000 0.515 302 L N 1.671 122.869 121.223 -0.041 0.000 2.317 302 L HA 0.583 4.924 4.340 0.002 0.000 0.281 302 L C 0.753 177.613 176.870 -0.016 0.000 1.024 302 L CA -1.151 53.672 54.840 -0.027 0.000 0.810 302 L CB 1.799 43.842 42.059 -0.027 0.000 1.240 302 L HN 0.518 nan 8.230 nan 0.000 0.427 303 A N 1.801 124.616 122.820 -0.009 0.000 2.561 303 A HA 0.389 4.710 4.320 0.002 0.000 0.234 303 A C 1.266 178.853 177.584 0.006 0.000 1.055 303 A CA 0.893 52.932 52.037 0.004 0.000 0.756 303 A CB -0.249 18.752 19.000 0.002 0.000 0.986 303 A HN 1.217 nan 8.150 nan 0.000 0.505 304 G N 1.283 110.103 108.800 0.034 0.000 2.175 304 G HA2 -0.203 3.758 3.960 0.002 0.000 0.244 304 G HA3 -0.203 3.758 3.960 0.002 0.000 0.244 304 G C 0.440 175.425 174.900 0.142 0.000 0.982 304 G CA 0.445 45.563 45.100 0.031 0.000 0.641 304 G HN 1.355 nan 8.290 nan 0.000 0.527 305 T N 0.880 115.499 114.554 0.108 0.000 2.928 305 T HA 0.367 4.718 4.350 0.002 0.000 0.305 305 T C 0.687 175.455 174.700 0.113 0.000 1.035 305 T CA 0.219 62.367 62.100 0.081 0.000 1.145 305 T CB 1.244 70.100 68.868 -0.021 0.000 0.963 305 T HN 0.482 nan 8.240 nan 0.000 0.545 306 R N 3.397 123.910 120.500 0.022 0.000 2.309 306 R HA 0.203 4.544 4.340 0.002 0.000 0.331 306 R C -0.411 175.702 176.300 -0.311 0.000 1.116 306 R CA -0.151 55.802 56.100 -0.244 0.000 0.970 306 R CB -0.953 29.149 30.300 -0.330 0.000 1.024 306 R HN 0.562 nan 8.270 nan 0.000 0.472 307 L N 3.091 124.132 121.223 -0.303 0.000 2.426 307 L HA 0.295 4.636 4.340 0.002 0.000 0.271 307 L C 0.547 177.221 176.870 -0.327 0.000 1.169 307 L CA -0.615 54.065 54.840 -0.266 0.000 0.836 307 L CB 1.049 42.975 42.059 -0.221 0.000 1.112 307 L HN 0.656 nan 8.230 nan 0.000 0.465 308 A N 3.330 125.974 122.820 -0.293 0.000 2.437 308 A HA 0.607 4.928 4.320 0.002 0.000 0.303 308 A C 0.131 177.541 177.584 -0.290 0.000 1.324 308 A CA -0.201 51.665 52.037 -0.285 0.000 0.983 308 A CB -0.143 18.700 19.000 -0.261 0.000 1.142 308 A HN 0.749 nan 8.150 nan 0.000 0.541 309 A N 2.575 125.156 122.820 -0.398 0.000 2.375 309 A HA 0.740 5.061 4.320 0.002 0.000 0.291 309 A C -0.213 177.013 177.584 -0.597 0.000 1.160 309 A CA -0.183 51.445 52.037 -0.682 0.000 0.747 309 A CB 1.079 19.435 19.000 -1.074 0.000 1.170 309 A HN 1.272 nan 8.150 nan 0.000 0.458 310 S N 1.123 116.677 115.700 -0.244 0.000 2.541 310 S HA 0.569 5.040 4.470 0.002 0.000 0.271 310 S C -0.160 174.573 174.600 0.222 0.000 1.133 310 S CA -0.404 57.766 58.200 -0.050 0.000 0.876 310 S CB 0.687 63.917 63.200 0.050 0.000 1.105 310 S HN 0.514 nan 8.310 nan 0.000 0.470 311 Y N 2.007 122.579 120.300 0.453 0.000 2.509 311 Y HA 0.041 4.592 4.550 0.002 0.000 0.293 311 Y C 2.308 178.457 175.900 0.414 0.000 1.133 311 Y CA 0.800 59.131 58.100 0.386 0.000 1.283 311 Y CB -0.266 38.367 38.460 0.288 0.000 1.001 311 Y HN 0.520 nan 8.280 nan 0.000 0.555 312 V N 0.765 120.960 119.914 0.468 0.000 3.026 312 V HA -0.241 3.880 4.120 0.002 0.000 0.265 312 V C 0.475 176.670 176.094 0.168 0.000 1.121 312 V CA 1.565 64.104 62.300 0.398 0.000 1.142 312 V CB -0.672 31.272 31.823 0.201 0.000 0.730 312 V HN 0.405 nan 8.190 nan 0.000 0.503 313 N N 0.847 119.679 118.700 0.219 0.000 3.229 313 N HA 0.355 5.096 4.740 0.002 0.000 0.275 313 N C -0.650 175.017 175.510 0.263 0.000 1.225 313 N CA -0.499 52.629 53.050 0.130 0.000 1.119 313 N CB -0.021 38.566 38.487 0.166 0.000 1.392 313 N HN 0.576 nan 8.380 nan 0.000 0.520 314 F N -0.513 119.541 119.950 0.173 0.000 2.654 314 F HA 0.636 5.164 4.527 0.002 0.000 0.334 314 F C -1.102 174.882 175.800 0.307 0.000 1.078 314 F CA -1.423 56.684 58.000 0.178 0.000 0.986 314 F CB 0.717 39.763 39.000 0.076 0.000 1.362 314 F HN -0.041 nan 8.300 nan 0.000 0.498 315 Y N 1.333 121.885 120.300 0.421 0.000 2.509 315 Y HA 0.702 5.253 4.550 0.002 0.000 0.341 315 Y C -1.113 174.979 175.900 0.320 0.000 1.038 315 Y CA -2.183 56.122 58.100 0.342 0.000 1.089 315 Y CB 1.585 40.194 38.460 0.248 0.000 1.241 315 Y HN 0.596 nan 8.280 nan 0.000 0.468 316 I N 5.464 125.795 120.570 -0.400 0.000 2.328 316 I HA 0.594 4.765 4.170 0.002 0.000 0.287 316 I C -0.176 175.561 176.117 -0.633 0.000 1.012 316 I CA -0.535 60.553 61.300 -0.353 0.000 1.195 316 I CB 0.722 38.695 38.000 -0.045 0.000 1.350 316 I HN 0.724 nan 8.210 nan 0.000 0.464 317 A N 5.762 128.337 122.820 -0.409 0.000 2.312 317 A HA 0.559 4.881 4.320 0.002 0.000 0.310 317 A C -0.196 177.271 177.584 -0.195 0.000 1.139 317 A CA -0.834 51.063 52.037 -0.234 0.000 0.886 317 A CB 0.617 19.619 19.000 0.003 0.000 1.350 317 A HN 0.663 nan 8.150 nan 0.000 0.479 318 N N 1.042 119.666 118.700 -0.127 0.000 2.411 318 N HA 0.256 4.997 4.740 0.002 0.000 0.282 318 N C 0.966 176.393 175.510 -0.137 0.000 1.322 318 N CA 1.432 54.411 53.050 -0.117 0.000 0.943 318 N CB 0.018 38.494 38.487 -0.019 0.000 1.266 318 N HN 1.365 nan 8.380 nan 0.000 0.486 319 G N 0.914 109.480 108.800 -0.390 0.000 2.203 319 G HA2 -0.201 3.760 3.960 0.002 0.000 0.263 319 G HA3 -0.201 3.760 3.960 0.002 0.000 0.263 319 G C 0.403 175.040 174.900 -0.438 0.000 1.012 319 G CA 0.286 44.994 45.100 -0.654 0.000 0.749 319 G HN 0.851 nan 8.290 nan 0.000 0.512 320 G N -0.959 107.490 108.800 -0.585 0.000 2.482 320 G HA2 0.685 4.646 3.960 0.002 0.000 0.317 320 G HA3 0.685 4.646 3.960 0.002 0.000 0.317 320 G C -0.740 173.816 174.900 -0.574 0.000 1.241 320 G CA -0.892 43.353 45.100 -1.424 0.000 0.967 320 G HN 0.397 nan 8.290 nan 0.000 0.482 321 I N 2.859 123.144 120.570 -0.474 0.000 2.439 321 I HA 0.255 4.426 4.170 0.002 0.000 0.283 321 I C -0.791 175.245 176.117 -0.135 0.000 1.023 321 I CA -0.746 60.346 61.300 -0.346 0.000 1.100 321 I CB 1.751 39.413 38.000 -0.565 0.000 1.238 321 I HN 0.216 nan 8.210 nan 0.000 0.445 322 I N 5.685 126.280 120.570 0.043 0.000 2.282 322 I HA 0.430 4.601 4.170 0.002 0.000 0.290 322 I C 0.712 176.933 176.117 0.173 0.000 1.090 322 I CA -0.305 61.087 61.300 0.153 0.000 1.231 322 I CB 0.583 38.750 38.000 0.278 0.000 1.434 322 I HN 0.507 nan 8.210 nan 0.000 0.487 323 A N 9.762 132.632 122.820 0.084 0.000 2.337 323 A HA 0.932 5.253 4.320 0.002 0.000 0.331 323 A C -2.557 175.058 177.584 0.051 0.000 1.137 323 A CA -1.481 50.614 52.037 0.098 0.000 0.807 323 A CB 1.305 20.301 19.000 -0.008 0.000 1.250 323 A HN 0.394 nan 8.150 nan 0.000 0.468 324 P HA 0.288 nan 4.420 nan 0.000 0.276 324 P C -1.306 175.822 177.300 -0.286 0.000 1.244 324 P CA -0.116 62.827 63.100 -0.261 0.000 0.801 324 P CB 0.795 32.114 31.700 -0.634 0.000 1.006 325 Q N 1.468 121.056 119.800 -0.353 0.000 2.310 325 Q HA 0.313 4.654 4.340 0.002 0.000 0.270 325 Q C -0.319 175.540 176.000 -0.235 0.000 1.025 325 Q CA -0.364 55.332 55.803 -0.180 0.000 0.772 325 Q CB 1.574 30.291 28.738 -0.036 0.000 1.253 325 Q HN 0.489 nan 8.270 nan 0.000 0.450 326 F N -0.281 119.756 119.950 0.145 0.000 2.721 326 F HA 0.257 4.785 4.527 0.002 0.000 0.301 326 F C 1.556 177.399 175.800 0.070 0.000 1.096 326 F CA 0.346 58.383 58.000 0.061 0.000 1.308 326 F CB 1.002 39.989 39.000 -0.022 0.000 1.086 326 F HN 0.822 nan 8.300 nan 0.000 0.587 327 G N -0.068 108.875 108.800 0.239 0.000 2.238 327 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 327 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 327 G C -0.063 174.935 174.900 0.163 0.000 0.996 327 G CA -0.027 45.174 45.100 0.168 0.000 0.632 327 G HN 0.298 nan 8.290 nan 0.000 0.503 328 D N 2.097 122.627 120.400 0.215 0.000 2.352 328 D HA 0.373 5.014 4.640 0.002 0.000 0.245 328 D C -0.049 176.352 176.300 0.169 0.000 1.224 328 D CA -1.578 52.529 54.000 0.178 0.000 0.879 328 D CB 1.479 42.404 40.800 0.208 0.000 1.057 328 D HN 0.229 nan 8.370 nan 0.000 0.491 329 P HA -0.109 nan 4.420 nan 0.000 0.219 329 P C 1.786 179.129 177.300 0.070 0.000 1.150 329 P CA 0.745 63.896 63.100 0.085 0.000 0.814 329 P CB 0.505 32.242 31.700 0.061 0.000 0.787 330 I N -0.559 120.054 120.570 0.072 0.000 2.193 330 I HA -0.144 4.027 4.170 0.002 0.000 0.240 330 I C 2.759 178.906 176.117 0.050 0.000 1.084 330 I CA 1.136 62.464 61.300 0.046 0.000 1.365 330 I CB -0.468 37.557 38.000 0.041 0.000 1.064 330 I HN -0.195 nan 8.210 nan 0.000 0.410 331 R N 0.750 121.322 120.500 0.121 0.000 2.148 331 R HA -0.105 4.236 4.340 0.002 0.000 0.227 331 R C 1.631 177.965 176.300 0.057 0.000 1.103 331 R CA 1.043 57.240 56.100 0.161 0.000 0.983 331 R CB -0.690 29.829 30.300 0.364 0.000 0.874 331 R HN 0.391 nan 8.270 nan 0.000 0.451 332 D N 0.482 120.969 120.400 0.145 0.000 2.117 332 D HA -0.139 4.502 4.640 0.002 0.000 0.198 332 D C 1.757 177.987 176.300 -0.116 0.000 0.982 332 D CA 1.104 55.130 54.000 0.045 0.000 0.828 332 D CB -0.010 40.872 40.800 0.137 0.000 0.967 332 D HN 0.179 nan 8.370 nan 0.000 0.464 333 K N 0.590 120.959 120.400 -0.053 0.000 2.155 333 K HA -0.146 4.175 4.320 0.002 0.000 0.203 333 K C 1.835 178.373 176.600 -0.103 0.000 1.052 333 K CA 0.943 57.191 56.287 -0.066 0.000 0.948 333 K CB 0.185 32.667 32.500 -0.030 0.000 0.728 333 K HN -0.110 nan 8.250 nan 0.000 0.448 334 E N 0.174 120.305 120.200 -0.115 0.000 2.285 334 E HA -0.039 4.312 4.350 0.002 0.000 0.194 334 E C 1.470 177.962 176.600 -0.179 0.000 0.997 334 E CA 0.961 57.288 56.400 -0.121 0.000 0.845 334 E CB 0.036 29.675 29.700 -0.103 0.000 0.782 334 E HN 0.382 nan 8.360 nan 0.000 0.491 335 A N 0.981 123.581 122.820 -0.366 0.000 1.898 335 A HA -0.092 4.229 4.320 0.002 0.000 0.216 335 A C 2.078 179.516 177.584 -0.243 0.000 1.181 335 A CA 1.178 52.949 52.037 -0.442 0.000 0.620 335 A CB -0.490 17.789 19.000 -1.203 0.000 0.819 335 A HN 0.335 nan 8.150 nan 0.000 0.442 336 I N -0.129 120.313 120.570 -0.214 0.000 2.264 336 I HA -0.230 3.941 4.170 0.002 0.000 0.248 336 I C 2.538 178.602 176.117 -0.088 0.000 1.111 336 I CA 1.809 63.032 61.300 -0.127 0.000 1.382 336 I CB -1.088 36.857 38.000 -0.092 0.000 1.060 336 I HN 0.464 nan 8.210 nan 0.000 0.418 337 R N 0.729 121.179 120.500 -0.083 0.000 2.075 337 R HA -0.112 4.229 4.340 0.002 0.000 0.232 337 R C 2.343 178.615 176.300 -0.047 0.000 1.126 337 R CA 1.225 57.291 56.100 -0.057 0.000 0.963 337 R CB -0.014 30.253 30.300 -0.055 0.000 0.858 337 R HN 0.142 nan 8.270 nan 0.000 0.435 338 V N 1.359 121.242 119.914 -0.051 0.000 2.358 338 V HA -0.234 3.887 4.120 0.002 0.000 0.246 338 V C 2.322 178.407 176.094 -0.014 0.000 1.047 338 V CA 1.624 63.912 62.300 -0.021 0.000 1.035 338 V CB -0.333 31.497 31.823 0.012 0.000 0.658 338 V HN 0.329 nan 8.190 nan 0.000 0.452 339 L N -0.402 120.798 121.223 -0.040 0.000 2.093 339 L HA -0.124 4.217 4.340 0.002 0.000 0.208 339 L C 2.581 179.472 176.870 0.035 0.000 1.085 339 L CA 1.488 56.310 54.840 -0.029 0.000 0.755 339 L CB -0.578 41.368 42.059 -0.187 0.000 0.904 339 L HN 0.273 nan 8.230 nan 0.000 0.435 340 S N -0.545 115.151 115.700 -0.007 0.000 2.383 340 S HA -0.223 4.248 4.470 0.002 0.000 0.227 340 S C 1.577 176.179 174.600 0.005 0.000 1.026 340 S CA 1.469 59.674 58.200 0.009 0.000 0.981 340 S CB -0.301 62.892 63.200 -0.012 0.000 0.818 340 S HN 0.464 nan 8.310 nan 0.000 0.472 341 D N 0.314 120.705 120.400 -0.015 0.000 2.309 341 D HA -0.060 4.581 4.640 0.002 0.000 0.212 341 D C 1.492 177.760 176.300 -0.054 0.000 0.968 341 D CA 1.109 55.089 54.000 -0.033 0.000 0.882 341 D CB 0.137 40.916 40.800 -0.034 0.000 0.918 341 D HN 0.279 nan 8.370 nan 0.000 0.503 342 T N -1.232 113.298 114.554 -0.041 0.000 3.034 342 T HA 0.133 4.484 4.350 0.002 0.000 0.248 342 T C 0.028 174.509 174.700 -0.365 0.000 1.040 342 T CA 0.103 62.098 62.100 -0.175 0.000 1.107 342 T CB 0.198 68.968 68.868 -0.164 0.000 0.932 342 T HN 0.010 nan 8.240 nan 0.000 0.474 343 F N 2.625 122.524 119.950 -0.085 0.000 2.366 343 F HA 0.341 4.869 4.527 0.002 0.000 0.328 343 F C -1.696 174.124 175.800 0.033 0.000 1.180 343 F CA -2.668 55.305 58.000 -0.046 0.000 1.232 343 F CB 1.302 40.176 39.000 -0.210 0.000 1.513 343 F HN -0.029 nan 8.300 nan 0.000 0.540 344 P HA -0.158 nan 4.420 nan 0.000 0.225 344 P C 0.513 177.691 177.300 -0.202 0.000 1.148 344 P CA 1.508 64.545 63.100 -0.105 0.000 0.779 344 P CB 0.027 31.591 31.700 -0.227 0.000 0.780 345 H N -2.434 116.737 119.070 0.169 0.000 2.517 345 H HA 0.224 4.781 4.556 0.002 0.000 0.282 345 H C 0.046 175.417 175.328 0.072 0.000 1.023 345 H CA 0.026 56.146 56.048 0.120 0.000 1.169 345 H CB -0.330 29.479 29.762 0.078 0.000 1.454 345 H HN 0.282 nan 8.280 nan 0.000 0.556 346 H N -1.419 117.731 119.070 0.133 0.000 2.894 346 H HA 0.417 4.974 4.556 0.002 0.000 0.368 346 H C -0.555 174.785 175.328 0.020 0.000 1.181 346 H CA -1.050 55.027 56.048 0.048 0.000 1.146 346 H CB 1.728 31.477 29.762 -0.022 0.000 1.839 346 H HN -0.013 nan 8.280 nan 0.000 0.557 347 S N 1.106 116.875 115.700 0.114 0.000 2.429 347 S HA 0.400 4.871 4.470 0.002 0.000 0.302 347 S C -0.633 174.005 174.600 0.063 0.000 1.115 347 S CA -0.710 57.572 58.200 0.137 0.000 1.095 347 S CB 0.010 63.390 63.200 0.300 0.000 0.987 347 S HN 0.387 nan 8.310 nan 0.000 0.474 348 V N 6.051 125.985 119.914 0.034 0.000 2.555 348 V HA 0.380 4.501 4.120 0.002 0.000 0.286 348 V C -0.026 176.096 176.094 0.047 0.000 1.044 348 V CA -0.222 62.064 62.300 -0.023 0.000 1.026 348 V CB 1.201 32.987 31.823 -0.062 0.000 0.981 348 V HN 0.718 nan 8.190 nan 0.000 0.480 349 V N 3.720 123.667 119.914 0.056 0.000 2.656 349 V HA 0.776 4.897 4.120 0.002 0.000 0.307 349 V C 0.489 176.618 176.094 0.058 0.000 1.051 349 V CA -0.384 61.979 62.300 0.105 0.000 0.893 349 V CB 2.055 34.017 31.823 0.231 0.000 0.999 349 V HN 0.961 nan 8.190 nan 0.000 0.426 350 G N 3.797 112.622 108.800 0.042 0.000 2.400 350 G HA2 0.700 4.661 3.960 0.002 0.000 0.333 350 G HA3 0.700 4.661 3.960 0.002 0.000 0.333 350 G C -0.937 173.978 174.900 0.024 0.000 1.143 350 G CA -0.532 44.581 45.100 0.022 0.000 0.914 350 G HN 0.452 nan 8.290 nan 0.000 0.480 351 I N 1.943 122.516 120.570 0.004 0.000 2.354 351 I HA 0.256 4.427 4.170 0.002 0.000 0.286 351 I C -0.188 175.918 176.117 -0.018 0.000 1.007 351 I CA -0.848 60.452 61.300 -0.000 0.000 1.167 351 I CB 1.303 39.301 38.000 -0.003 0.000 1.320 351 I HN 0.374 nan 8.210 nan 0.000 0.458 352 E N 5.016 125.218 120.200 0.003 0.000 2.366 352 E HA 0.168 4.519 4.350 0.002 0.000 0.266 352 E C 0.333 176.946 176.600 0.021 0.000 1.051 352 E CA -0.061 56.346 56.400 0.012 0.000 0.884 352 E CB 0.560 30.273 29.700 0.022 0.000 1.006 352 E HN 0.528 nan 8.360 nan 0.000 0.417 353 N N 0.149 118.873 118.700 0.040 0.000 2.776 353 N HA -0.279 4.462 4.740 0.002 0.000 0.250 353 N C 0.793 176.351 175.510 0.080 0.000 1.112 353 N CA 0.286 53.376 53.050 0.067 0.000 0.733 353 N CB -0.914 37.610 38.487 0.062 0.000 1.097 353 N HN 0.585 nan 8.380 nan 0.000 0.558 354 A N 1.105 123.949 122.820 0.039 0.000 1.927 354 A HA -0.274 4.047 4.320 0.002 0.000 0.220 354 A C 1.978 179.685 177.584 0.204 0.000 1.185 354 A CA 2.105 54.159 52.037 0.029 0.000 0.639 354 A CB -0.632 18.211 19.000 -0.263 0.000 0.820 354 A HN 0.521 nan 8.150 nan 0.000 0.451 355 R N -0.466 120.201 120.500 0.279 0.000 2.185 355 R HA -0.201 4.140 4.340 0.002 0.000 0.247 355 R C 1.722 178.152 176.300 0.216 0.000 1.159 355 R CA 1.707 57.970 56.100 0.273 0.000 0.988 355 R CB -0.210 30.217 30.300 0.213 0.000 0.871 355 R HN 0.593 nan 8.270 nan 0.000 0.458 356 E N 0.129 120.450 120.200 0.202 0.000 2.150 356 E HA -0.158 4.193 4.350 0.002 0.000 0.193 356 E C 1.909 178.742 176.600 0.388 0.000 0.985 356 E CA 1.075 57.617 56.400 0.237 0.000 0.814 356 E CB 0.013 29.821 29.700 0.179 0.000 0.752 356 E HN 0.527 nan 8.360 nan 0.000 0.466 357 I N 0.100 120.908 120.570 0.397 0.000 3.030 357 I HA -0.090 4.081 4.170 0.002 0.000 0.270 357 I C 2.249 178.711 176.117 0.576 0.000 1.211 357 I CA 0.134 61.825 61.300 0.651 0.000 1.479 357 I CB 0.228 38.434 38.000 0.344 0.000 1.105 357 I HN -0.110 nan 8.210 nan 0.000 0.447 358 V N 1.563 121.688 119.914 0.353 0.000 3.217 358 V HA -0.103 4.018 4.120 0.002 0.000 0.264 358 V C 2.135 178.287 176.094 0.097 0.000 1.135 358 V CA 1.188 63.615 62.300 0.212 0.000 1.142 358 V CB -0.132 31.784 31.823 0.155 0.000 0.754 358 V HN 0.345 nan 8.190 nan 0.000 0.484 359 L N 0.233 121.533 121.223 0.129 0.000 2.201 359 L HA -0.030 4.311 4.340 0.002 0.000 0.212 359 L C 2.218 179.054 176.870 -0.055 0.000 1.105 359 L CA 1.428 56.287 54.840 0.031 0.000 0.775 359 L CB -0.558 41.541 42.059 0.066 0.000 0.913 359 L HN 0.410 nan 8.230 nan 0.000 0.440 360 A N -0.632 122.152 122.820 -0.060 0.000 2.415 360 A HA 0.448 4.769 4.320 0.002 0.000 0.248 360 A C 1.527 179.020 177.584 -0.151 0.000 1.299 360 A CA 0.523 52.440 52.037 -0.200 0.000 0.899 360 A CB -0.208 18.399 19.000 -0.655 0.000 0.997 360 A HN 0.478 nan 8.150 nan 0.000 0.506 361 G N -2.423 106.279 108.800 -0.164 0.000 2.157 361 G HA2 0.023 3.984 3.960 0.002 0.000 0.239 361 G HA3 0.023 3.984 3.960 0.002 0.000 0.239 361 G C 0.714 175.317 174.900 -0.495 0.000 0.982 361 G CA 0.323 45.206 45.100 -0.361 0.000 0.650 361 G HN 1.507 nan 8.290 nan 0.000 0.527 362 G N -1.191 107.426 108.800 -0.305 0.000 3.214 362 G HA2 0.668 4.629 3.960 0.002 0.000 0.188 362 G HA3 0.668 4.629 3.960 0.002 0.000 0.188 362 G C 0.145 175.186 174.900 0.233 0.000 1.126 362 G CA 0.939 45.839 45.100 -0.333 0.000 0.796 362 G HN 0.869 nan 8.290 nan 0.000 0.631 363 N N -2.726 116.247 118.700 0.454 0.000 2.666 363 N HA 0.141 4.882 4.740 0.002 0.000 0.369 363 N C 0.905 176.516 175.510 0.170 0.000 0.609 363 N CA 0.663 53.902 53.050 0.315 0.000 1.718 363 N CB -0.307 38.337 38.487 0.262 0.000 1.155 363 N HN 0.344 nan 8.380 nan 0.000 1.821 364 I N -0.621 120.049 120.570 0.168 0.000 3.859 364 I HA 0.147 4.318 4.170 0.002 0.000 0.266 364 I C 1.755 177.961 176.117 0.148 0.000 1.132 364 I CA -0.039 61.311 61.300 0.084 0.000 1.361 364 I CB -0.066 38.012 38.000 0.130 0.000 1.690 364 I HN 0.200 nan 8.210 nan 0.000 0.424 365 H N 2.168 121.327 119.070 0.150 0.000 2.321 365 H HA -0.236 4.321 4.556 0.002 0.000 0.300 365 H C 2.482 177.924 175.328 0.189 0.000 1.087 365 H CA 2.727 58.879 56.048 0.173 0.000 1.319 365 H CB -0.164 29.694 29.762 0.160 0.000 1.379 365 H HN 0.617 nan 8.280 nan 0.000 0.501 366 C N 1.024 120.531 119.300 0.346 0.000 2.382 366 C HA -0.228 4.233 4.460 0.002 0.000 0.274 366 C C 2.544 177.845 174.990 0.519 0.000 1.180 366 C CA 1.151 60.408 59.018 0.398 0.000 1.799 366 C CB -1.924 26.066 27.740 0.417 0.000 2.094 366 C HN 0.780 nan 8.230 nan 0.000 0.468 367 I N 0.832 121.597 120.570 0.324 0.000 3.883 367 I HA 0.224 4.395 4.170 0.002 0.000 0.326 367 I C 0.513 176.670 176.117 0.067 0.000 1.283 367 I CA 0.479 61.881 61.300 0.170 0.000 1.161 367 I CB -0.592 37.242 38.000 -0.276 0.000 1.012 367 I HN 0.519 nan 8.210 nan 0.000 0.421 368 T N -0.771 113.778 114.554 -0.010 0.000 2.918 368 T HA 0.592 4.943 4.350 0.002 0.000 0.286 368 T C -0.478 174.236 174.700 0.023 0.000 1.026 368 T CA -0.581 61.442 62.100 -0.129 0.000 1.031 368 T CB 2.404 70.883 68.868 -0.648 0.000 1.046 368 T HN 0.196 nan 8.240 nan 0.000 0.479 369 Q N 2.373 122.272 119.800 0.164 0.000 2.533 369 Q HA 0.219 4.560 4.340 0.002 0.000 0.251 369 Q C -0.488 175.710 176.000 0.330 0.000 0.966 369 Q CA -0.591 55.375 55.803 0.272 0.000 0.714 369 Q CB 1.133 30.081 28.738 0.350 0.000 1.284 369 Q HN 0.755 nan 8.270 nan 0.000 0.478 370 Q N 1.986 121.927 119.800 0.236 0.000 2.361 370 Q HA 0.013 4.354 4.340 0.002 0.000 0.276 370 Q C -0.807 175.151 176.000 -0.069 0.000 1.022 370 Q CA 0.105 55.932 55.803 0.040 0.000 0.898 370 Q CB 0.966 29.469 28.738 -0.393 0.000 1.246 370 Q HN 0.662 nan 8.270 nan 0.000 0.410 371 Q N 3.703 123.369 119.800 -0.223 0.000 2.394 371 Q HA 0.382 4.723 4.340 0.002 0.000 0.259 371 Q C -2.444 173.341 176.000 -0.358 0.000 1.021 371 Q CA -2.174 53.235 55.803 -0.657 0.000 0.805 371 Q CB 1.469 29.937 28.738 -0.450 0.000 1.226 371 Q HN 0.405 nan 8.270 nan 0.000 0.476 372 P HA -0.025 nan 4.420 nan 0.000 0.267 372 P C -1.065 176.245 177.300 0.017 0.000 1.200 372 P CA 0.133 63.239 63.100 0.010 0.000 0.772 372 P CB 0.697 32.420 31.700 0.038 0.000 0.855 373 A N 2.486 125.367 122.820 0.102 0.000 2.498 373 A HA 0.026 4.347 4.320 0.002 0.000 0.239 373 A C 0.475 178.095 177.584 0.061 0.000 1.068 373 A CA -0.076 52.005 52.037 0.073 0.000 0.766 373 A CB -0.423 18.628 19.000 0.086 0.000 1.003 373 A HN 0.587 nan 8.150 nan 0.000 0.497 374 E N 2.524 122.756 120.200 0.053 0.000 2.324 374 E HA 0.289 4.640 4.350 0.002 0.000 0.271 374 E C -1.986 174.651 176.600 0.061 0.000 1.028 374 E CA -1.482 54.955 56.400 0.061 0.000 0.890 374 E CB 0.381 30.120 29.700 0.065 0.000 1.004 374 E HN 0.479 nan 8.360 nan 0.000 0.431 375 P HA 0.138 nan 4.420 nan 0.000 0.274 375 P C -0.679 176.650 177.300 0.049 0.000 1.260 375 P CA -0.419 62.716 63.100 0.058 0.000 0.793 375 P CB 0.966 32.703 31.700 0.061 0.000 1.048 376 T N 0.000 114.581 114.554 0.044 0.000 3.816 376 T HA 0.000 4.351 4.350 0.002 0.000 0.228 376 T CA 0.000 62.122 62.100 0.036 0.000 1.349 376 T CB 0.000 68.889 68.868 0.035 0.000 0.612 376 T HN 0.000 nan 8.240 nan 0.000 0.658