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 2b0s_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX ASGTPGQRIS IScSGTNVEN NYVYWYQHLP GTAPKLLIYR DATA SEQUENCE NDHRSSGIPD RFSASKSGTS ASLAISGLRP EDEGDYYcAA WDDSDWVFGG DATA SEQUENCE GTKLTLAQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHK SYScQVTHEG DATA SEQUENCE XXSTVEKTVA 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 1 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 2 S N 1.581 117.280 115.700 -0.002 0.000 3.544 2 S HA 0.342 4.812 4.470 -0.000 0.000 0.227 2 S C -0.825 173.767 174.600 -0.014 0.000 1.387 2 S CA 0.007 58.201 58.200 -0.010 0.000 1.182 2 S CB -0.485 62.718 63.200 0.004 0.000 1.243 2 S HN 0.135 nan 8.310 nan 0.000 0.467 3 V N 3.656 123.559 119.914 -0.019 0.000 2.610 3 V HA 0.372 4.491 4.120 -0.000 0.000 0.298 3 V C -0.658 175.423 176.094 -0.022 0.000 1.067 3 V CA -0.747 61.547 62.300 -0.011 0.000 0.894 3 V CB 1.828 33.653 31.823 0.003 0.000 1.015 3 V HN 0.348 nan 8.190 nan 0.000 0.432 4 L N 3.709 124.916 121.223 -0.027 0.000 2.287 4 L HA 0.603 4.943 4.340 -0.000 0.000 0.287 4 L C 0.177 177.048 176.870 0.002 0.000 1.022 4 L CA -0.197 54.622 54.840 -0.034 0.000 0.814 4 L CB 1.753 43.763 42.059 -0.082 0.000 1.217 4 L HN 0.542 nan 8.230 nan 0.000 0.420 5 T N 3.075 117.634 114.554 0.008 0.000 2.767 5 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 5 T C -0.236 174.486 174.700 0.037 0.000 0.973 5 T CA -0.475 61.639 62.100 0.023 0.000 0.996 5 T CB 1.331 70.211 68.868 0.019 0.000 0.927 5 T HN 0.510 nan 8.240 nan 0.000 0.456 6 Q N 2.560 122.387 119.800 0.045 0.000 2.387 6 Q HA 0.461 4.801 4.340 -0.000 0.000 0.273 6 Q C -2.560 173.462 176.000 0.037 0.000 1.089 6 Q CA -2.409 53.431 55.803 0.062 0.000 0.824 6 Q CB 1.604 30.392 28.738 0.084 0.000 1.367 6 Q HN 0.355 nan 8.270 nan 0.000 0.443 7 P HA 0.085 nan 4.420 nan 0.000 0.271 7 P C -2.177 175.119 177.300 -0.006 0.000 1.216 7 P CA -1.199 61.904 63.100 0.006 0.000 0.776 7 P CB 0.266 31.963 31.700 -0.004 0.000 0.881 8 P HA -0.088 nan 4.420 nan 0.000 0.218 8 P C 0.484 177.760 177.300 -0.041 0.000 1.149 8 P CA 1.395 64.478 63.100 -0.029 0.000 0.817 8 P CB 0.321 32.001 31.700 -0.033 0.000 0.785 12 S N -0.635 115.006 115.700 -0.097 0.000 2.552 12 S HA 0.944 5.414 4.470 -0.000 0.000 0.272 12 S C -0.323 174.235 174.600 -0.070 0.000 1.150 12 S CA -0.098 58.050 58.200 -0.086 0.000 0.849 12 S CB 1.186 64.322 63.200 -0.107 0.000 1.113 12 S HN 2.596 nan 8.310 nan 0.000 0.458 13 G N 0.586 109.358 108.800 -0.048 0.000 2.623 13 G HA2 0.671 4.631 3.960 -0.000 0.000 0.290 13 G HA3 0.671 4.631 3.960 -0.000 0.000 0.290 13 G C -0.696 174.199 174.900 -0.008 0.000 1.437 13 G CA -0.160 44.918 45.100 -0.037 0.000 0.798 13 G HN 1.187 nan 8.290 nan 0.000 0.488 14 T N -0.185 114.368 114.554 -0.002 0.000 2.899 14 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 14 T C -2.676 172.023 174.700 -0.001 0.000 1.004 14 T CA -1.536 60.572 62.100 0.014 0.000 1.043 14 T CB 1.532 70.409 68.868 0.015 0.000 1.013 14 T HN 0.255 nan 8.240 nan 0.000 0.518 15 P HA 0.247 nan 4.420 nan 0.000 0.262 15 P C 1.152 178.443 177.300 -0.014 0.000 1.182 15 P CA 1.150 64.250 63.100 -0.001 0.000 0.761 15 P CB 0.094 31.800 31.700 0.011 0.000 0.795 16 G N 1.522 110.305 108.800 -0.028 0.000 2.213 16 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.236 16 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.236 16 G C 0.197 175.067 174.900 -0.049 0.000 0.991 16 G CA -0.327 44.751 45.100 -0.036 0.000 0.629 16 G HN 0.559 nan 8.290 nan 0.000 0.517 17 Q N -0.054 119.714 119.800 -0.054 0.000 2.317 17 Q HA 0.525 4.864 4.340 -0.000 0.000 0.229 17 Q C 0.513 176.456 176.000 -0.095 0.000 0.984 17 Q CA -0.541 55.224 55.803 -0.065 0.000 0.911 17 Q CB 1.004 29.708 28.738 -0.056 0.000 1.217 17 Q HN 0.405 nan 8.270 nan 0.000 0.501 18 R N 1.354 121.794 120.500 -0.099 0.000 2.368 18 R HA 0.455 4.795 4.340 -0.000 0.000 0.302 18 R C -0.965 175.257 176.300 -0.130 0.000 1.002 18 R CA -0.349 55.674 56.100 -0.129 0.000 0.929 18 R CB 0.486 30.716 30.300 -0.117 0.000 1.073 18 R HN 0.568 nan 8.270 nan 0.000 0.464 19 I N -0.586 119.884 120.570 -0.167 0.000 3.042 19 I HA 0.570 4.740 4.170 -0.000 0.000 0.310 19 I C -0.998 175.004 176.117 -0.192 0.000 1.117 19 I CA -0.611 60.591 61.300 -0.164 0.000 1.003 19 I CB 2.427 40.324 38.000 -0.172 0.000 1.228 19 I HN 0.454 nan 8.210 nan 0.000 0.443 20 S N 3.522 119.122 115.700 -0.167 0.000 2.557 20 S HA 0.769 5.239 4.470 -0.000 0.000 0.291 20 S C -1.082 173.425 174.600 -0.155 0.000 1.116 20 S CA -0.549 57.547 58.200 -0.174 0.000 0.992 20 S CB 0.745 63.869 63.200 -0.128 0.000 1.028 20 S HN 0.595 nan 8.310 nan 0.000 0.484 21 I N 4.153 124.608 120.570 -0.192 0.000 2.362 21 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 21 I C 0.312 176.439 176.117 0.016 0.000 0.994 21 I CA -0.446 60.797 61.300 -0.094 0.000 1.158 21 I CB 2.062 39.999 38.000 -0.105 0.000 1.315 21 I HN 0.717 nan 8.210 nan 0.000 0.451 22 S N 5.299 121.060 115.700 0.103 0.000 2.617 22 S HA 0.635 5.105 4.470 -0.000 0.000 0.283 22 S C -0.650 174.106 174.600 0.260 0.000 1.189 22 S CA -0.613 57.687 58.200 0.166 0.000 1.036 22 S CB 1.921 65.169 63.200 0.080 0.000 1.014 22 S HN 0.747 nan 8.310 nan 0.000 0.522 23 c N 2.274 121.024 118.600 0.250 0.000 2.551 23 c HA 0.779 5.349 4.570 -0.000 0.000 0.332 23 c C -0.468 173.671 174.090 0.082 0.000 1.139 23 c CA -0.274 56.150 56.329 0.157 0.000 1.328 23 c CB 0.677 43.248 42.510 0.102 0.000 1.903 23 c HN 1.010 nan 8.230 nan 0.000 0.459 24 S N 3.788 119.512 115.700 0.040 0.000 2.519 24 S HA 0.858 5.328 4.470 -0.000 0.000 0.309 24 S C 0.158 174.758 174.600 0.000 0.000 1.100 24 S CA 0.409 58.623 58.200 0.023 0.000 1.059 24 S CB 1.054 64.269 63.200 0.025 0.000 1.008 24 S HN 1.302 nan 8.310 nan 0.000 0.478 25 G N 1.777 110.573 108.800 -0.007 0.000 3.257 25 G HA2 0.605 4.565 3.960 -0.000 0.000 0.205 25 G HA3 0.605 4.565 3.960 -0.000 0.000 0.205 25 G C 0.528 175.421 174.900 -0.012 0.000 1.234 25 G CA 0.245 45.332 45.100 -0.021 0.000 0.918 25 G HN 0.897 nan 8.290 nan 0.000 0.602 26 T N -3.463 111.082 114.554 -0.015 0.000 3.408 26 T HA 0.108 4.457 4.350 -0.000 0.000 0.273 26 T C 1.590 176.285 174.700 -0.007 0.000 0.983 26 T CA 1.370 63.465 62.100 -0.008 0.000 1.087 26 T CB -0.500 68.364 68.868 -0.006 0.000 1.170 26 T HN 1.061 nan 8.240 nan 0.000 0.456 27 N N 1.445 120.142 118.700 -0.006 0.000 2.776 27 N HA -0.334 4.406 4.740 -0.000 0.000 0.168 27 N C 1.195 176.693 175.510 -0.020 0.000 0.289 27 N CA 2.083 55.124 53.050 -0.014 0.000 1.789 27 N CB -1.791 36.663 38.487 -0.054 0.000 1.284 27 N HN 0.349 nan 8.380 nan 0.000 0.405 28 V N 2.147 122.039 119.914 -0.036 0.000 2.392 28 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 28 V C 2.881 178.970 176.094 -0.008 0.000 1.059 28 V CA 2.662 64.943 62.300 -0.031 0.000 1.051 28 V CB -0.977 30.827 31.823 -0.032 0.000 0.658 28 V HN 0.529 nan 8.190 nan 0.000 0.455 29 E N 0.238 120.434 120.200 -0.007 0.000 2.077 29 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 29 E C 1.858 178.455 176.600 -0.005 0.000 0.989 29 E CA 1.693 58.092 56.400 -0.002 0.000 0.800 29 E CB 0.045 29.744 29.700 -0.003 0.000 0.746 29 E HN 0.646 nan 8.360 nan 0.000 0.452 30 N N -0.366 118.325 118.700 -0.015 0.000 2.382 30 N HA 0.053 4.793 4.740 -0.000 0.000 0.200 30 N C -0.245 175.224 175.510 -0.070 0.000 1.122 30 N CA -0.041 52.989 53.050 -0.033 0.000 0.870 30 N CB 0.276 38.742 38.487 -0.035 0.000 1.176 30 N HN 0.035 nan 8.380 nan 0.000 0.474 31 N N 0.659 119.333 118.700 -0.044 0.000 2.458 31 N HA 0.166 4.906 4.740 -0.000 0.000 0.271 31 N C -0.448 175.077 175.510 0.026 0.000 1.210 31 N CA -0.242 52.778 53.050 -0.050 0.000 0.978 31 N CB 0.313 38.846 38.487 0.076 0.000 1.206 31 N HN -0.040 nan 8.380 nan 0.000 0.536 32 Y N -0.081 120.316 120.300 0.162 0.000 2.425 32 Y HA 0.170 4.720 4.550 -0.000 0.000 0.331 32 Y C 0.584 176.399 175.900 -0.142 0.000 1.157 32 Y CA -0.350 57.760 58.100 0.017 0.000 1.372 32 Y CB 0.299 38.841 38.460 0.136 0.000 1.253 32 Y HN 0.003 nan 8.280 nan 0.000 0.536 33 V N 4.774 124.582 119.914 -0.177 0.000 2.581 33 V HA 0.456 4.576 4.120 -0.000 0.000 0.303 33 V C -0.922 174.856 176.094 -0.525 0.000 1.041 33 V CA -1.157 60.975 62.300 -0.281 0.000 0.907 33 V CB 1.351 33.082 31.823 -0.154 0.000 0.994 33 V HN 0.553 nan 8.190 nan 0.000 0.442 34 Y N 1.156 121.347 120.300 -0.181 0.000 2.576 34 Y HA 0.655 5.205 4.550 -0.000 0.000 0.346 34 Y C -0.867 174.926 175.900 -0.179 0.000 1.018 34 Y CA -1.095 56.995 58.100 -0.017 0.000 1.050 34 Y CB 1.895 40.466 38.460 0.186 0.000 1.280 34 Y HN 0.587 nan 8.280 nan 0.000 0.474 35 W N 1.277 122.708 121.300 0.219 0.000 2.785 35 W HA 0.637 5.297 4.660 -0.000 0.000 0.333 35 W C -1.658 174.891 176.519 0.050 0.000 1.062 35 W CA -0.714 56.770 57.345 0.231 0.000 1.233 35 W CB 1.396 30.966 29.460 0.184 0.000 1.413 35 W HN 0.313 nan 8.180 nan 0.000 0.489 36 Y N 1.425 122.064 120.300 0.565 0.000 2.446 36 Y HA 0.353 4.903 4.550 -0.000 0.000 0.345 36 Y C 0.010 176.094 175.900 0.307 0.000 0.984 36 Y CA -1.267 57.066 58.100 0.389 0.000 1.058 36 Y CB 2.221 40.885 38.460 0.340 0.000 1.220 36 Y HN 0.292 nan 8.280 nan 0.000 0.455 37 Q N 2.982 122.916 119.800 0.224 0.000 2.256 37 Q HA 0.288 4.628 4.340 -0.000 0.000 0.257 37 Q C -1.575 174.466 176.000 0.069 0.000 0.936 37 Q CA -0.593 55.131 55.803 -0.132 0.000 0.903 37 Q CB 0.997 29.629 28.738 -0.177 0.000 1.263 37 Q HN 0.888 nan 8.270 nan 0.000 0.440 38 H N 5.577 124.568 119.070 -0.132 0.000 2.887 38 H HA 0.362 4.918 4.556 -0.000 0.000 0.300 38 H C -1.205 174.102 175.328 -0.034 0.000 1.038 38 H CA -0.536 55.510 56.048 -0.003 0.000 1.352 38 H CB 0.587 30.430 29.762 0.135 0.000 1.473 38 H HN 0.580 nan 8.280 nan 0.000 0.503 39 L N 5.458 126.662 121.223 -0.032 0.000 2.344 39 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 39 L C -2.135 174.654 176.870 -0.135 0.000 1.035 39 L CA -2.321 52.474 54.840 -0.074 0.000 0.807 39 L CB 1.362 43.422 42.059 0.002 0.000 1.237 39 L HN 0.538 nan 8.230 nan 0.000 0.442 40 P HA 0.008 nan 4.420 nan 0.000 0.260 40 P C 0.696 177.972 177.300 -0.040 0.000 1.172 40 P CA 0.917 63.971 63.100 -0.077 0.000 0.760 40 P CB 0.455 32.142 31.700 -0.022 0.000 0.773 41 G N 1.358 110.135 108.800 -0.039 0.000 2.176 41 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 41 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 41 G C 0.283 175.193 174.900 0.017 0.000 0.979 41 G CA 0.290 45.387 45.100 -0.004 0.000 0.641 41 G HN 0.854 nan 8.290 nan 0.000 0.530 42 T N -1.113 113.458 114.554 0.029 0.000 2.864 42 T HA 0.802 5.152 4.350 -0.000 0.000 0.299 42 T C 0.281 175.075 174.700 0.157 0.000 1.166 42 T CA 0.813 62.955 62.100 0.070 0.000 1.007 42 T CB 1.417 70.319 68.868 0.056 0.000 1.219 42 T HN 1.705 nan 8.240 nan 0.000 0.506 43 A N 3.074 125.965 122.820 0.119 0.000 2.332 43 A HA 0.684 5.004 4.320 -0.000 0.000 0.258 43 A C -2.394 175.255 177.584 0.109 0.000 1.087 43 A CA -1.212 50.880 52.037 0.091 0.000 0.802 43 A CB -0.692 18.319 19.000 0.018 0.000 1.042 43 A HN 0.694 nan 8.150 nan 0.000 0.489 44 P HA 0.105 nan 4.420 nan 0.000 0.264 44 P C -0.658 176.747 177.300 0.175 0.000 1.183 44 P CA 0.448 63.525 63.100 -0.039 0.000 0.763 44 P CB 0.315 31.825 31.700 -0.317 0.000 0.807 45 K N 3.318 123.872 120.400 0.257 0.000 2.413 45 K HA 0.351 4.671 4.320 -0.000 0.000 0.257 45 K C -0.925 175.738 176.600 0.105 0.000 0.946 45 K CA -1.014 55.375 56.287 0.171 0.000 0.823 45 K CB 0.696 33.238 32.500 0.070 0.000 1.109 45 K HN 0.225 nan 8.250 nan 0.000 0.427 46 L N 6.252 127.455 121.223 -0.033 0.000 2.477 46 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 46 L C 0.025 176.806 176.870 -0.149 0.000 1.157 46 L CA 0.647 55.271 54.840 -0.361 0.000 0.889 46 L CB 0.251 42.191 42.059 -0.198 0.000 1.158 46 L HN 0.869 nan 8.230 nan 0.000 0.473 47 L N 5.398 126.549 121.223 -0.120 0.000 2.269 47 L HA 0.275 4.615 4.340 -0.000 0.000 0.200 47 L C 0.173 177.088 176.870 0.075 0.000 1.069 47 L CA 0.165 54.977 54.840 -0.047 0.000 0.804 47 L CB 0.037 42.087 42.059 -0.015 0.000 0.987 47 L HN 0.446 nan 8.230 nan 0.000 0.468 48 I N -0.381 120.288 120.570 0.165 0.000 2.582 48 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 48 I C -1.151 175.140 176.117 0.291 0.000 1.066 48 I CA -0.614 60.816 61.300 0.216 0.000 1.053 48 I CB 1.949 40.128 38.000 0.299 0.000 1.241 48 I HN 0.021 nan 8.210 nan 0.000 0.421 49 Y N 2.912 123.300 120.300 0.146 0.000 2.536 49 Y HA 0.676 5.226 4.550 -0.000 0.000 0.347 49 Y C 0.307 176.146 175.900 -0.103 0.000 1.000 49 Y CA -1.506 56.650 58.100 0.094 0.000 1.051 49 Y CB 1.185 39.773 38.460 0.213 0.000 1.259 49 Y HN 0.585 nan 8.280 nan 0.000 0.468 50 R N 3.520 123.748 120.500 -0.454 0.000 3.188 50 R HA -0.312 4.028 4.340 -0.000 0.000 0.247 50 R C -0.192 176.034 176.300 -0.124 0.000 0.918 50 R CA 0.935 56.761 56.100 -0.456 0.000 0.629 50 R CB -1.802 28.147 30.300 -0.584 0.000 1.087 50 R HN 1.047 nan 8.270 nan 0.000 0.462 51 N N -1.057 117.567 118.700 -0.126 0.000 1.678 51 N HA -0.222 4.518 4.740 -0.000 0.000 0.212 51 N C 0.418 175.935 175.510 0.011 0.000 1.147 51 N CA 2.264 55.315 53.050 0.002 0.000 4.069 51 N CB -1.037 37.479 38.487 0.049 0.000 0.680 51 N HN 0.696 nan 8.380 nan 0.000 0.280 52 D N -0.691 119.642 120.400 -0.111 0.000 2.640 52 D HA 0.146 4.786 4.640 -0.000 0.000 0.282 52 D C -0.625 175.458 176.300 -0.362 0.000 1.558 52 D CA -0.172 53.716 54.000 -0.187 0.000 0.820 52 D CB -1.001 39.687 40.800 -0.187 0.000 1.243 52 D HN 0.432 nan 8.370 nan 0.000 0.456 53 H N 0.779 119.607 119.070 -0.404 0.000 2.527 53 H HA 0.500 5.056 4.556 -0.000 0.000 0.321 53 H C 0.294 175.397 175.328 -0.376 0.000 1.087 53 H CA -0.326 55.400 56.048 -0.536 0.000 1.337 53 H CB 1.039 30.106 29.762 -1.158 0.000 1.440 53 H HN -0.202 nan 8.280 nan 0.000 0.490 54 R N 2.007 122.497 120.500 -0.017 0.000 2.401 54 R HA 0.119 4.459 4.340 -0.000 0.000 0.299 54 R C 0.148 176.593 176.300 0.241 0.000 1.064 54 R CA -0.192 55.965 56.100 0.095 0.000 1.000 54 R CB 0.620 30.973 30.300 0.089 0.000 0.973 54 R HN 0.522 nan 8.270 nan 0.000 0.438 55 S N 1.638 117.497 115.700 0.266 0.000 2.572 55 S HA -0.008 4.462 4.470 -0.000 0.000 0.279 55 S C 0.263 174.952 174.600 0.148 0.000 1.341 55 S CA -0.466 57.894 58.200 0.266 0.000 1.043 55 S CB 0.586 63.877 63.200 0.152 0.000 0.887 55 S HN 0.665 nan 8.310 nan 0.000 0.516 56 S N 2.945 118.712 115.700 0.112 0.000 2.558 56 S HA 0.378 4.848 4.470 -0.000 0.000 0.288 56 S C 1.352 175.981 174.600 0.048 0.000 1.318 56 S CA 0.054 58.298 58.200 0.074 0.000 1.056 56 S CB 0.211 63.438 63.200 0.046 0.000 0.853 56 S HN 1.705 nan 8.310 nan 0.000 0.505 57 G N 1.949 110.778 108.800 0.047 0.000 2.205 57 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 57 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 57 G C 0.101 175.020 174.900 0.032 0.000 0.980 57 G CA 0.134 45.256 45.100 0.036 0.000 0.632 57 G HN 0.744 nan 8.290 nan 0.000 0.533 58 I N 2.471 123.060 120.570 0.031 0.000 2.441 58 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 58 I C -1.556 174.616 176.117 0.092 0.000 1.049 58 I CA -2.724 58.579 61.300 0.006 0.000 1.381 58 I CB 0.375 38.352 38.000 -0.038 0.000 1.409 58 I HN -0.086 nan 8.210 nan 0.000 0.523 59 P HA 0.126 nan 4.420 nan 0.000 0.272 59 P C 0.219 177.651 177.300 0.220 0.000 1.223 59 P CA -0.203 63.020 63.100 0.205 0.000 0.784 59 P CB 0.676 32.538 31.700 0.270 0.000 0.923 60 D N 1.071 121.545 120.400 0.122 0.000 2.265 60 D HA -0.175 4.465 4.640 -0.000 0.000 0.208 60 D C 1.696 178.025 176.300 0.049 0.000 0.977 60 D CA 1.056 55.102 54.000 0.076 0.000 0.871 60 D CB -0.266 40.557 40.800 0.038 0.000 0.925 60 D HN 0.515 nan 8.370 nan 0.000 0.485 61 R N -0.024 120.494 120.500 0.030 0.000 2.316 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.202 61 R C -0.087 176.057 176.300 -0.259 0.000 1.029 61 R CA 0.142 56.171 56.100 -0.118 0.000 1.018 61 R CB -0.437 29.759 30.300 -0.174 0.000 0.888 61 R HN 0.035 nan 8.270 nan 0.000 0.471 62 F N 1.984 121.911 119.950 -0.039 0.000 2.410 62 F HA 0.304 4.831 4.527 -0.000 0.000 0.349 62 F C 0.465 176.215 175.800 -0.083 0.000 1.117 62 F CA -0.238 57.724 58.000 -0.062 0.000 1.104 62 F CB 1.709 40.700 39.000 -0.014 0.000 1.122 62 F HN 0.092 nan 8.300 nan 0.000 0.483 63 S N 2.104 117.807 115.700 0.005 0.000 2.607 63 S HA 0.976 5.446 4.470 -0.000 0.000 0.273 63 S C -1.168 173.344 174.600 -0.147 0.000 1.148 63 S CA -0.740 57.428 58.200 -0.053 0.000 0.833 63 S CB 1.935 65.094 63.200 -0.069 0.000 1.130 63 S HN 1.007 nan 8.310 nan 0.000 0.470 64 A N 0.735 123.477 122.820 -0.129 0.000 2.594 64 A HA 0.991 5.311 4.320 -0.000 0.000 0.291 64 A C -0.392 177.161 177.584 -0.052 0.000 1.105 64 A CA -0.278 51.669 52.037 -0.150 0.000 0.694 64 A CB 1.261 20.166 19.000 -0.158 0.000 1.291 64 A HN 2.240 nan 8.150 nan 0.000 0.410 65 S N -0.239 115.464 115.700 0.005 0.000 2.672 65 S HA 0.862 5.332 4.470 -0.000 0.000 0.271 65 S C -1.125 173.523 174.600 0.080 0.000 1.171 65 S CA -0.486 57.726 58.200 0.020 0.000 0.817 65 S CB 1.670 64.860 63.200 -0.017 0.000 1.150 65 S HN 1.561 nan 8.310 nan 0.000 0.478 66 K N -0.569 119.866 120.400 0.057 0.000 2.546 66 K HA 0.758 5.078 4.320 -0.000 0.000 0.264 66 K C -1.721 174.901 176.600 0.037 0.000 0.937 66 K CA -0.540 55.788 56.287 0.067 0.000 0.833 66 K CB 1.922 34.470 32.500 0.080 0.000 1.378 66 K HN 0.579 nan 8.250 nan 0.000 0.432 67 S N 0.943 116.663 115.700 0.034 0.000 2.614 67 S HA 0.672 5.142 4.470 -0.000 0.000 0.288 67 S C 0.247 174.859 174.600 0.020 0.000 1.137 67 S CA 0.665 58.877 58.200 0.021 0.000 0.992 67 S CB 1.032 64.240 63.200 0.014 0.000 1.026 67 S HN 1.268 nan 8.310 nan 0.000 0.486 68 G N 3.497 112.305 108.800 0.015 0.000 2.611 68 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.301 68 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.301 68 G C 0.911 175.818 174.900 0.013 0.000 1.233 68 G CA 1.065 46.171 45.100 0.011 0.000 0.993 68 G HN 1.621 nan 8.290 nan 0.000 0.553 69 T N -1.729 112.832 114.554 0.011 0.000 3.129 69 T HA 0.527 4.877 4.350 -0.000 0.000 0.251 69 T C 0.835 175.545 174.700 0.017 0.000 1.117 69 T CA 1.190 63.296 62.100 0.009 0.000 1.034 69 T CB 0.049 68.920 68.868 0.005 0.000 0.968 69 T HN 0.881 nan 8.240 nan 0.000 0.526 70 S N 1.210 116.928 115.700 0.029 0.000 2.475 70 S HA 0.809 5.279 4.470 -0.000 0.000 0.298 70 S C -0.148 174.499 174.600 0.078 0.000 1.119 70 S CA -0.872 57.358 58.200 0.050 0.000 1.085 70 S CB 1.594 64.822 63.200 0.046 0.000 1.028 70 S HN 0.694 nan 8.310 nan 0.000 0.489 71 A N 1.900 124.798 122.820 0.130 0.000 2.387 71 A HA 0.958 5.278 4.320 -0.000 0.000 0.303 71 A C -0.352 177.442 177.584 0.350 0.000 1.145 71 A CA -0.817 51.357 52.037 0.229 0.000 0.801 71 A CB 1.572 20.726 19.000 0.256 0.000 1.342 71 A HN 1.145 nan 8.150 nan 0.000 0.440 72 S N -0.272 115.640 115.700 0.355 0.000 2.537 72 S HA 0.587 5.057 4.470 -0.000 0.000 0.271 72 S C -1.657 172.773 174.600 -0.282 0.000 1.148 72 S CA -0.520 57.757 58.200 0.128 0.000 0.868 72 S CB 1.115 64.329 63.200 0.023 0.000 1.115 72 S HN 1.829 nan 8.310 nan 0.000 0.461 73 L N 2.950 123.722 121.223 -0.752 0.000 2.313 73 L HA 0.932 5.272 4.340 -0.000 0.000 0.283 73 L C -0.278 176.286 176.870 -0.509 0.000 1.013 73 L CA -0.239 54.016 54.840 -0.974 0.000 0.816 73 L CB 1.322 42.396 42.059 -1.643 0.000 1.236 73 L HN 1.119 nan 8.230 nan 0.000 0.419 74 A N 6.337 128.941 122.820 -0.361 0.000 2.330 74 A HA 0.810 5.130 4.320 -0.000 0.000 0.327 74 A C -0.831 176.564 177.584 -0.315 0.000 1.155 74 A CA -0.474 51.393 52.037 -0.284 0.000 0.803 74 A CB 0.619 19.494 19.000 -0.207 0.000 1.208 74 A HN 0.689 nan 8.150 nan 0.000 0.477 75 I N 2.773 123.124 120.570 -0.366 0.000 2.411 75 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 75 I C 0.523 176.419 176.117 -0.369 0.000 1.012 75 I CA -0.326 60.667 61.300 -0.512 0.000 1.119 75 I CB 1.865 39.491 38.000 -0.624 0.000 1.261 75 I HN 0.699 nan 8.210 nan 0.000 0.448 76 S N 3.956 119.458 115.700 -0.330 0.000 2.654 76 S HA 0.697 5.167 4.470 -0.000 0.000 0.283 76 S C 0.893 175.368 174.600 -0.209 0.000 1.180 76 S CA 0.181 58.249 58.200 -0.219 0.000 1.021 76 S CB 1.673 64.776 63.200 -0.162 0.000 1.018 76 S HN 1.170 nan 8.310 nan 0.000 0.532 77 G N 0.503 109.220 108.800 -0.139 0.000 2.295 77 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.287 77 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.287 77 G C -0.147 174.687 174.900 -0.109 0.000 1.055 77 G CA 0.092 45.130 45.100 -0.103 0.000 0.922 77 G HN 1.159 nan 8.290 nan 0.000 0.503 78 L N 0.231 121.382 121.223 -0.121 0.000 2.653 78 L HA 0.303 4.643 4.340 -0.000 0.000 0.288 78 L C 0.981 177.825 176.870 -0.043 0.000 1.243 78 L CA 0.916 55.694 54.840 -0.103 0.000 0.906 78 L CB 0.121 42.125 42.059 -0.092 0.000 1.154 78 L HN 0.490 nan 8.230 nan 0.000 0.498 79 R N 5.178 125.670 120.500 -0.012 0.000 2.807 79 R HA 0.402 4.742 4.340 -0.000 0.000 0.276 79 R C -1.943 174.389 176.300 0.053 0.000 0.979 79 R CA -1.757 54.358 56.100 0.025 0.000 0.928 79 R CB 0.682 31.006 30.300 0.040 0.000 1.191 79 R HN 0.320 nan 8.270 nan 0.000 0.471 80 P HA -0.207 nan 4.420 nan 0.000 0.217 80 P C 0.092 177.447 177.300 0.092 0.000 1.148 80 P CA 1.415 64.558 63.100 0.072 0.000 0.834 80 P CB 0.291 32.028 31.700 0.062 0.000 0.783 81 E N -1.136 119.121 120.200 0.096 0.000 2.482 81 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 81 E C 1.212 177.907 176.600 0.159 0.000 1.047 81 E CA 0.507 56.973 56.400 0.111 0.000 0.869 81 E CB -0.745 29.016 29.700 0.101 0.000 0.836 81 E HN 0.282 nan 8.360 nan 0.000 0.520 82 D N 1.120 121.631 120.400 0.184 0.000 2.348 82 D HA -0.093 4.547 4.640 -0.000 0.000 0.216 82 D C 0.288 176.773 176.300 0.310 0.000 0.970 82 D CA 0.446 54.619 54.000 0.288 0.000 0.889 82 D CB -0.101 40.825 40.800 0.209 0.000 0.912 82 D HN 0.309 nan 8.370 nan 0.000 0.524 83 E N 0.167 120.487 120.200 0.199 0.000 2.376 83 E HA 0.341 4.691 4.350 -0.000 0.000 0.266 83 E C 0.453 177.155 176.600 0.171 0.000 1.009 83 E CA -0.081 56.426 56.400 0.179 0.000 0.902 83 E CB 0.375 30.151 29.700 0.128 0.000 0.972 83 E HN 0.169 nan 8.360 nan 0.000 0.439 84 G N 3.755 112.667 108.800 0.188 0.000 2.356 84 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.266 84 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.266 84 G C -1.620 173.351 174.900 0.118 0.000 1.312 84 G CA -0.782 44.374 45.100 0.093 0.000 0.922 84 G HN 0.531 nan 8.290 nan 0.000 0.480 85 D N 0.345 120.742 120.400 -0.005 0.000 2.193 85 D HA 0.612 5.252 4.640 -0.000 0.000 0.244 85 D C -1.086 175.137 176.300 -0.128 0.000 1.064 85 D CA 0.284 54.283 54.000 -0.002 0.000 0.845 85 D CB 1.323 42.144 40.800 0.034 0.000 1.148 85 D HN 0.256 nan 8.370 nan 0.000 0.464 86 Y N 1.266 121.584 120.300 0.031 0.000 2.364 86 Y HA 0.377 4.927 4.550 -0.000 0.000 0.340 86 Y C -0.551 175.428 175.900 0.133 0.000 0.975 86 Y CA -0.823 57.408 58.100 0.218 0.000 1.089 86 Y CB 1.170 39.783 38.460 0.254 0.000 1.192 86 Y HN 0.236 nan 8.280 nan 0.000 0.454 87 Y N 1.801 122.389 120.300 0.480 0.000 2.376 87 Y HA 0.499 5.049 4.550 -0.000 0.000 0.340 87 Y C 0.279 176.346 175.900 0.278 0.000 0.965 87 Y CA -1.455 56.857 58.100 0.354 0.000 1.078 87 Y CB 1.202 39.819 38.460 0.260 0.000 1.193 87 Y HN 0.766 nan 8.280 nan 0.000 0.452 88 c N 0.903 119.469 118.600 -0.057 0.000 2.500 88 c HA 0.980 5.550 4.570 -0.000 0.000 0.367 88 c C 0.277 174.232 174.090 -0.224 0.000 1.283 88 c CA -0.557 55.346 56.329 -0.710 0.000 2.456 88 c CB 0.135 41.908 42.510 -1.227 0.000 2.457 88 c HN 1.025 nan 8.230 nan 0.000 0.632 89 A N 0.758 123.332 122.820 -0.410 0.000 2.604 89 A HA 0.987 5.307 4.320 -0.000 0.000 0.295 89 A C -0.672 176.477 177.584 -0.725 0.000 1.067 89 A CA 0.098 51.727 52.037 -0.680 0.000 0.683 89 A CB 1.080 19.504 19.000 -0.960 0.000 1.281 89 A HN 2.611 nan 8.150 nan 0.000 0.407 90 A N -0.251 122.003 122.820 -0.943 0.000 2.606 90 A HA 0.700 5.020 4.320 -0.000 0.000 0.293 90 A C -1.767 175.397 177.584 -0.701 0.000 1.082 90 A CA -0.560 51.123 52.037 -0.591 0.000 0.685 90 A CB 0.588 19.415 19.000 -0.288 0.000 1.284 90 A HN 1.079 nan 8.150 nan 0.000 0.408 91 W N 1.378 122.608 121.300 -0.118 0.000 2.304 91 W HA 0.413 5.073 4.660 -0.000 0.000 0.313 91 W C 0.199 176.682 176.519 -0.060 0.000 1.323 91 W CA 0.483 57.809 57.345 -0.032 0.000 1.223 91 W CB 0.771 30.287 29.460 0.093 0.000 1.237 91 W HN 0.613 nan 8.180 nan 0.000 0.535 92 D N 2.967 123.485 120.400 0.197 0.000 2.278 92 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 92 D C -0.223 176.154 176.300 0.127 0.000 1.052 92 D CA -0.312 53.748 54.000 0.100 0.000 0.834 92 D CB 1.552 42.367 40.800 0.025 0.000 1.194 92 D HN 0.555 nan 8.370 nan 0.000 0.481 93 D N 0.763 121.209 120.400 0.077 0.000 2.501 93 D HA 0.064 4.704 4.640 -0.000 0.000 0.226 93 D C 0.929 177.249 176.300 0.034 0.000 1.198 93 D CA -0.273 53.759 54.000 0.055 0.000 0.830 93 D CB 0.504 41.323 40.800 0.031 0.000 1.014 93 D HN 0.030 nan 8.370 nan 0.000 0.496 94 S N 0.363 116.083 115.700 0.033 0.000 2.419 94 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 94 S C -0.295 174.319 174.600 0.022 0.000 1.019 94 S CA 0.963 59.176 58.200 0.023 0.000 0.982 94 S CB -0.406 62.806 63.200 0.021 0.000 0.789 94 S HN 0.427 nan 8.310 nan 0.000 0.490 95 D N -2.381 118.260 120.400 0.401 0.000 10.645 95 D HA -0.096 4.544 4.640 -0.000 0.000 0.291 95 D C -1.320 175.189 176.300 0.348 0.000 3.063 95 D CA 0.156 54.364 54.000 0.346 0.000 2.875 95 D CB -0.857 40.045 40.800 0.170 0.000 1.157 95 D HN 0.330 nan 8.370 nan 0.000 0.901 96 W N 3.212 124.452 121.300 -0.101 0.000 2.351 96 W HA 0.559 5.219 4.660 -0.000 0.000 0.311 96 W C -1.178 175.108 176.519 -0.387 0.000 1.168 96 W CA -0.428 56.584 57.345 -0.555 0.000 1.200 96 W CB 1.157 30.151 29.460 -0.776 0.000 1.221 96 W HN 0.223 nan 8.180 nan 0.000 0.519 97 V N 7.325 126.784 119.914 -0.757 0.000 2.540 97 V HA 0.376 4.496 4.120 -0.000 0.000 0.302 97 V C -0.501 175.166 176.094 -0.711 0.000 1.035 97 V CA -0.838 61.170 62.300 -0.486 0.000 0.873 97 V CB 1.409 33.065 31.823 -0.279 0.000 0.992 97 V HN 0.322 nan 8.190 nan 0.000 0.428 98 F N 1.941 121.740 119.950 -0.252 0.000 2.385 98 F HA 0.702 5.229 4.527 -0.000 0.000 0.336 98 F C 1.221 176.984 175.800 -0.061 0.000 1.100 98 F CA 0.004 57.907 58.000 -0.162 0.000 1.116 98 F CB 1.375 40.329 39.000 -0.077 0.000 1.166 98 F HN 0.661 nan 8.300 nan 0.000 0.511 99 G N 0.703 109.622 108.800 0.199 0.000 2.634 99 G HA2 0.349 4.309 3.960 -0.000 0.000 0.255 99 G HA3 0.349 4.309 3.960 -0.000 0.000 0.255 99 G C 1.044 176.088 174.900 0.241 0.000 1.205 99 G CA -0.251 44.934 45.100 0.141 0.000 0.884 99 G HN 0.931 nan 8.290 nan 0.000 0.549 100 G N -1.039 107.845 108.800 0.140 0.000 2.509 100 G HA2 0.432 4.391 3.960 -0.000 0.000 0.218 100 G HA3 0.432 4.391 3.960 -0.000 0.000 0.218 100 G C 1.060 175.997 174.900 0.061 0.000 1.124 100 G CA 1.006 46.183 45.100 0.128 0.000 0.776 100 G HN 2.031 nan 8.290 nan 0.000 0.547 101 G N -2.095 106.673 108.800 -0.053 0.000 2.690 101 G HA2 0.154 4.114 3.960 -0.000 0.000 0.686 101 G HA3 0.154 4.114 3.960 -0.000 0.000 0.686 101 G C -0.562 174.215 174.900 -0.205 0.000 1.277 101 G CA -0.360 44.460 45.100 -0.465 0.000 0.799 101 G HN 0.672 nan 8.290 nan 0.000 0.613 102 T N 1.904 116.367 114.554 -0.152 0.000 2.841 102 T HA 0.543 4.893 4.350 -0.000 0.000 0.285 102 T C 0.120 174.822 174.700 0.002 0.000 0.991 102 T CA -0.759 61.325 62.100 -0.027 0.000 0.966 102 T CB 1.443 70.343 68.868 0.054 0.000 0.962 102 T HN 0.648 nan 8.240 nan 0.000 0.438 103 K N 2.511 122.902 120.400 -0.015 0.000 2.316 103 K HA 0.384 4.704 4.320 -0.000 0.000 0.289 103 K C -0.543 176.070 176.600 0.021 0.000 1.070 103 K CA -0.730 55.562 56.287 0.007 0.000 0.928 103 K CB 0.616 33.096 32.500 -0.033 0.000 1.039 103 K HN 0.275 nan 8.250 nan 0.000 0.480 104 L N 3.335 124.618 121.223 0.100 0.000 2.257 104 L HA 0.254 4.594 4.340 -0.000 0.000 0.290 104 L C -0.212 176.683 176.870 0.042 0.000 1.044 104 L CA 0.513 55.387 54.840 0.057 0.000 0.810 104 L CB 1.192 43.303 42.059 0.088 0.000 1.193 104 L HN 0.568 nan 8.230 nan 0.000 0.425 105 T N 4.528 119.065 114.554 -0.027 0.000 2.849 105 T HA 0.631 4.981 4.350 -0.000 0.000 0.272 105 T C -0.726 173.976 174.700 0.003 0.000 1.046 105 T CA -0.549 61.532 62.100 -0.033 0.000 0.983 105 T CB 0.673 69.438 68.868 -0.173 0.000 1.721 105 T HN 0.447 nan 8.240 nan 0.000 0.594 106 L N 0.620 121.923 121.223 0.132 0.000 2.441 106 L HA 0.606 4.946 4.340 -0.000 0.000 0.270 106 L C 0.196 177.182 176.870 0.193 0.000 0.973 106 L CA -0.821 54.163 54.840 0.241 0.000 0.842 106 L CB 1.741 43.905 42.059 0.174 0.000 1.239 106 L HN 0.750 nan 8.230 nan 0.000 0.406 107 A N 3.126 126.072 122.820 0.210 0.000 2.431 107 A HA 0.348 4.668 4.320 -0.000 0.000 0.239 107 A C 0.252 177.800 177.584 -0.060 0.000 1.230 107 A CA 0.180 52.248 52.037 0.051 0.000 0.928 107 A CB 0.413 19.434 19.000 0.036 0.000 1.006 107 A HN 0.741 nan 8.150 nan 0.000 0.520 108 Q N -1.279 118.461 119.800 -0.100 0.000 2.575 108 Q HA 0.549 4.889 4.340 -0.000 0.000 0.290 108 Q C -3.220 172.788 176.000 0.013 0.000 0.963 108 Q CA -2.163 53.553 55.803 -0.145 0.000 0.783 108 Q CB 0.492 29.022 28.738 -0.347 0.000 1.467 108 Q HN -0.053 nan 8.270 nan 0.000 0.402 109 P HA 0.032 nan 4.420 nan 0.000 0.268 109 P C -0.940 176.493 177.300 0.223 0.000 1.208 109 P CA -0.110 63.056 63.100 0.109 0.000 0.777 109 P CB 0.458 32.196 31.700 0.062 0.000 0.875 110 K N 1.072 121.614 120.400 0.235 0.000 2.436 110 K HA 0.424 4.744 4.320 -0.000 0.000 0.275 110 K C -0.148 176.601 176.600 0.247 0.000 0.999 110 K CA 0.085 56.544 56.287 0.286 0.000 0.980 110 K CB 0.358 32.967 32.500 0.181 0.000 0.919 110 K HN 0.479 nan 8.250 nan 0.000 0.484 111 A N 1.872 124.875 122.820 0.305 0.000 2.353 111 A HA 0.563 4.883 4.320 -0.000 0.000 0.299 111 A C -0.508 177.172 177.584 0.160 0.000 1.089 111 A CA -0.754 51.403 52.037 0.200 0.000 0.736 111 A CB 1.285 20.387 19.000 0.170 0.000 1.195 111 A HN 0.739 nan 8.150 nan 0.000 0.447 112 A N 4.192 127.080 122.820 0.113 0.000 2.425 112 A HA 0.655 4.975 4.320 -0.000 0.000 0.242 112 A C -2.160 175.415 177.584 -0.014 0.000 1.077 112 A CA -1.075 50.992 52.037 0.049 0.000 0.781 112 A CB -0.350 18.691 19.000 0.068 0.000 1.020 112 A HN 0.616 nan 8.150 nan 0.000 0.494 113 P HA 0.142 nan 4.420 nan 0.000 0.275 113 P C -0.339 176.968 177.300 0.011 0.000 1.227 113 P CA -0.093 63.005 63.100 -0.003 0.000 0.781 113 P CB 1.152 32.749 31.700 -0.173 0.000 0.906 114 S N 1.693 117.425 115.700 0.053 0.000 2.475 114 S HA 0.366 4.836 4.470 -0.000 0.000 0.281 114 S C -0.410 174.197 174.600 0.011 0.000 1.198 114 S CA -0.535 57.678 58.200 0.023 0.000 1.063 114 S CB -0.118 63.101 63.200 0.031 0.000 0.972 114 S HN 0.206 nan 8.310 nan 0.000 0.486 115 V N 5.346 125.242 119.914 -0.029 0.000 2.444 115 V HA 0.475 4.595 4.120 -0.000 0.000 0.294 115 V C -0.113 175.934 176.094 -0.077 0.000 1.022 115 V CA -0.671 61.595 62.300 -0.058 0.000 0.850 115 V CB 1.754 33.519 31.823 -0.096 0.000 0.992 115 V HN 0.911 nan 8.190 nan 0.000 0.426 116 T N 6.275 120.783 114.554 -0.077 0.000 2.792 116 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 116 T C -0.878 173.712 174.700 -0.183 0.000 0.990 116 T CA -0.314 61.693 62.100 -0.155 0.000 0.960 116 T CB 1.502 70.311 68.868 -0.098 0.000 0.939 116 T HN 0.407 nan 8.240 nan 0.000 0.439 117 L N 4.190 125.239 121.223 -0.290 0.000 2.349 117 L HA 0.714 5.054 4.340 -0.000 0.000 0.278 117 L C -1.822 174.879 176.870 -0.282 0.000 0.996 117 L CA -0.715 54.026 54.840 -0.165 0.000 0.825 117 L CB 0.540 42.550 42.059 -0.082 0.000 1.243 117 L HN 0.525 nan 8.230 nan 0.000 0.412 118 F N 6.698 126.666 119.950 0.031 0.000 2.458 118 F HA 0.681 5.208 4.527 -0.000 0.000 0.336 118 F C -1.871 173.915 175.800 -0.024 0.000 1.114 118 F CA -1.634 56.373 58.000 0.011 0.000 0.987 118 F CB 1.408 40.403 39.000 -0.008 0.000 1.130 118 F HN 0.430 nan 8.300 nan 0.000 0.458 119 P HA 0.251 nan 4.420 nan 0.000 0.279 119 P C -2.755 174.397 177.300 -0.246 0.000 1.282 119 P CA -1.795 61.222 63.100 -0.139 0.000 0.788 119 P CB -0.006 31.718 31.700 0.040 0.000 1.139 120 P HA 0.027 nan 4.420 nan 0.000 0.268 120 P C 0.302 177.492 177.300 -0.184 0.000 1.204 120 P CA 0.337 63.183 63.100 -0.422 0.000 0.768 120 P CB 0.016 31.306 31.700 -0.685 0.000 0.842 121 S N 1.088 116.725 115.700 -0.105 0.000 2.600 121 S HA 0.084 4.554 4.470 -0.000 0.000 0.265 121 S C 1.385 175.973 174.600 -0.020 0.000 1.325 121 S CA 0.194 58.371 58.200 -0.038 0.000 1.002 121 S CB 0.297 63.473 63.200 -0.041 0.000 0.921 121 S HN 0.480 nan 8.310 nan 0.000 0.554 122 S N -0.278 115.431 115.700 0.015 0.000 2.428 122 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 122 S C 1.551 176.158 174.600 0.012 0.000 1.014 122 S CA 0.716 58.934 58.200 0.030 0.000 0.957 122 S CB -0.649 62.579 63.200 0.046 0.000 0.784 122 S HN 0.843 nan 8.310 nan 0.000 0.499 123 E N 1.447 121.646 120.200 -0.002 0.000 2.072 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 123 E C 2.145 178.735 176.600 -0.016 0.000 0.985 123 E CA 1.165 57.560 56.400 -0.008 0.000 0.801 123 E CB -0.166 29.526 29.700 -0.014 0.000 0.750 123 E HN 0.767 nan 8.360 nan 0.000 0.452 124 E N 0.239 120.420 120.200 -0.031 0.000 2.106 124 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 124 E C 2.292 178.870 176.600 -0.035 0.000 0.984 124 E CA 0.571 56.944 56.400 -0.044 0.000 0.806 124 E CB 0.033 29.690 29.700 -0.072 0.000 0.750 124 E HN 0.282 nan 8.360 nan 0.000 0.458 125 L N 0.534 121.742 121.223 -0.025 0.000 2.093 125 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 125 L C 2.620 179.501 176.870 0.019 0.000 1.085 125 L CA 1.160 56.003 54.840 0.005 0.000 0.755 125 L CB -0.273 41.813 42.059 0.045 0.000 0.904 125 L HN 0.195 nan 8.230 nan 0.000 0.435 126 Q N -0.334 119.475 119.800 0.015 0.000 2.170 126 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 126 Q C 1.991 177.995 176.000 0.006 0.000 0.976 126 Q CA 1.360 57.172 55.803 0.015 0.000 0.858 126 Q CB -0.167 28.579 28.738 0.013 0.000 0.907 126 Q HN 0.525 nan 8.270 nan 0.000 0.433 127 A N 0.858 123.676 122.820 -0.003 0.000 2.259 127 A HA -0.003 4.317 4.320 -0.000 0.000 0.208 127 A C 0.506 178.085 177.584 -0.009 0.000 1.201 127 A CA 0.394 52.426 52.037 -0.009 0.000 0.824 127 A CB -0.197 18.793 19.000 -0.017 0.000 0.838 127 A HN 0.494 nan 8.150 nan 0.000 0.485 128 N N -1.440 117.259 118.700 -0.001 0.000 2.829 128 N HA -0.127 4.613 4.740 -0.000 0.000 0.250 128 N C -0.630 174.875 175.510 -0.008 0.000 1.090 128 N CA 1.239 54.291 53.050 0.003 0.000 0.781 128 N CB -0.865 37.624 38.487 0.005 0.000 1.124 128 N HN 0.460 nan 8.380 nan 0.000 0.559 129 K N -0.263 120.122 120.400 -0.025 0.000 2.395 129 K HA 0.914 5.234 4.320 -0.000 0.000 0.245 129 K C -0.769 175.784 176.600 -0.079 0.000 1.017 129 K CA -0.322 55.937 56.287 -0.048 0.000 0.852 129 K CB 1.871 34.337 32.500 -0.056 0.000 1.311 129 K HN 0.172 nan 8.250 nan 0.000 0.452 130 A N 0.683 123.431 122.820 -0.119 0.000 2.465 130 A HA 0.588 4.908 4.320 -0.000 0.000 0.292 130 A C -1.216 176.218 177.584 -0.250 0.000 1.041 130 A CA -0.558 51.348 52.037 -0.218 0.000 0.718 130 A CB 1.173 20.030 19.000 -0.237 0.000 1.266 130 A HN 0.472 nan 8.150 nan 0.000 0.403 131 T N 3.673 118.066 114.554 -0.269 0.000 2.890 131 T HA 0.501 4.851 4.350 -0.000 0.000 0.295 131 T C -0.384 174.176 174.700 -0.233 0.000 0.993 131 T CA -0.352 61.624 62.100 -0.206 0.000 0.979 131 T CB 0.678 69.502 68.868 -0.074 0.000 0.967 131 T HN 0.511 nan 8.240 nan 0.000 0.441 132 L N 3.085 124.135 121.223 -0.289 0.000 2.305 132 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 132 L C -0.351 176.515 176.870 -0.006 0.000 1.085 132 L CA -0.972 53.762 54.840 -0.177 0.000 0.813 132 L CB 0.988 42.916 42.059 -0.219 0.000 1.157 132 L HN 0.324 nan 8.230 nan 0.000 0.436 133 V N 2.666 122.653 119.914 0.120 0.000 2.407 133 V HA 0.229 4.349 4.120 -0.000 0.000 0.291 133 V C -0.397 175.779 176.094 0.137 0.000 1.018 133 V CA -0.501 61.811 62.300 0.019 0.000 0.842 133 V CB 1.963 33.808 31.823 0.036 0.000 0.996 133 V HN 0.910 nan 8.190 nan 0.000 0.426 134 c N 7.668 126.303 118.600 0.058 0.000 2.293 134 c HA 0.671 5.241 4.570 -0.000 0.000 0.323 134 c C -0.336 173.728 174.090 -0.042 0.000 1.240 134 c CA -0.554 55.783 56.329 0.012 0.000 1.497 134 c CB -0.676 41.777 42.510 -0.096 0.000 2.171 134 c HN 0.848 nan 8.230 nan 0.000 0.465 135 L N 7.440 128.667 121.223 0.007 0.000 2.272 135 L HA 0.610 4.950 4.340 -0.000 0.000 0.289 135 L C -0.365 176.530 176.870 0.042 0.000 1.032 135 L CA -0.314 54.550 54.840 0.040 0.000 0.810 135 L CB 1.183 43.304 42.059 0.102 0.000 1.205 135 L HN 0.541 nan 8.230 nan 0.000 0.422 136 I N 2.936 123.556 120.570 0.084 0.000 2.418 136 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 136 I C -0.063 176.223 176.117 0.281 0.000 1.008 136 I CA -0.103 61.276 61.300 0.132 0.000 1.104 136 I CB 1.883 39.925 38.000 0.070 0.000 1.264 136 I HN 0.658 nan 8.210 nan 0.000 0.438 137 S N 2.422 118.275 115.700 0.254 0.000 2.638 137 S HA 0.496 4.965 4.470 -0.000 0.000 0.274 137 S C -0.597 174.091 174.600 0.147 0.000 1.157 137 S CA -0.809 57.492 58.200 0.169 0.000 0.826 137 S CB 1.964 65.207 63.200 0.071 0.000 1.139 137 S HN 0.676 nan 8.310 nan 0.000 0.474 138 D N 0.197 120.591 120.400 -0.011 0.000 2.708 138 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 138 D C -0.484 175.850 176.300 0.056 0.000 1.146 138 D CA 1.410 55.402 54.000 -0.012 0.000 0.662 138 D CB -1.706 39.104 40.800 0.017 0.000 1.059 138 D HN 0.599 nan 8.370 nan 0.000 0.428 139 F N -0.911 119.048 119.950 0.016 0.000 2.443 139 F HA 0.689 5.216 4.527 -0.000 0.000 0.335 139 F C -0.586 175.324 175.800 0.183 0.000 1.104 139 F CA -1.375 56.575 58.000 -0.082 0.000 1.013 139 F CB 1.386 40.139 39.000 -0.411 0.000 1.136 139 F HN -0.090 nan 8.300 nan 0.000 0.470 140 Y N 3.934 124.380 120.300 0.244 0.000 2.441 140 Y HA 0.559 5.109 4.550 -0.000 0.000 0.334 140 Y C -2.985 173.154 175.900 0.399 0.000 1.061 140 Y CA -2.750 55.534 58.100 0.307 0.000 1.032 140 Y CB 2.476 41.056 38.460 0.200 0.000 1.266 140 Y HN 0.456 nan 8.280 nan 0.000 0.441 141 P HA 0.154 nan 4.420 nan 0.000 0.271 141 P C -0.007 177.284 177.300 -0.015 0.000 1.233 141 P CA 0.173 62.932 63.100 -0.569 0.000 0.789 141 P CB 0.721 32.147 31.700 -0.456 0.000 0.951 142 G N 0.203 108.770 108.800 -0.389 0.000 3.581 142 G HA2 0.454 4.414 3.960 -0.000 0.000 0.255 142 G HA3 0.454 4.414 3.960 -0.000 0.000 0.255 142 G C -0.277 174.585 174.900 -0.064 0.000 1.121 142 G CA 0.072 44.807 45.100 -0.609 0.000 1.739 142 G HN 0.644 nan 8.290 nan 0.000 0.646 143 A N -0.001 122.947 122.820 0.213 0.000 2.459 143 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 143 A C -0.609 176.979 177.584 0.008 0.000 1.039 143 A CA -0.466 51.629 52.037 0.096 0.000 0.698 143 A CB 1.619 20.609 19.000 -0.017 0.000 1.261 143 A HN 1.177 nan 8.150 nan 0.000 0.405 144 V N -0.961 118.869 119.914 -0.140 0.000 3.102 144 V HA 0.949 5.069 4.120 -0.000 0.000 0.312 144 V C -0.324 175.697 176.094 -0.122 0.000 1.135 144 V CA -0.690 61.476 62.300 -0.222 0.000 1.022 144 V CB 1.626 33.141 31.823 -0.513 0.000 1.056 144 V HN 0.820 nan 8.190 nan 0.000 0.436 145 T N 1.630 116.118 114.554 -0.108 0.000 2.807 145 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 145 T C -0.578 174.067 174.700 -0.091 0.000 0.993 145 T CA -0.395 61.664 62.100 -0.069 0.000 0.970 145 T CB 1.566 70.405 68.868 -0.049 0.000 0.950 145 T HN 0.739 nan 8.240 nan 0.000 0.441 146 V N 2.297 122.172 119.914 -0.065 0.000 2.459 146 V HA 0.862 4.982 4.120 -0.000 0.000 0.295 146 V C -0.094 175.963 176.094 -0.063 0.000 1.029 146 V CA -0.798 61.438 62.300 -0.107 0.000 0.874 146 V CB 1.390 33.170 31.823 -0.071 0.000 0.985 146 V HN 1.103 nan 8.190 nan 0.000 0.438 147 A N 4.051 126.788 122.820 -0.138 0.000 2.414 147 A HA 0.858 5.178 4.320 -0.000 0.000 0.306 147 A C -1.742 175.772 177.584 -0.117 0.000 1.054 147 A CA -0.561 51.456 52.037 -0.034 0.000 0.724 147 A CB 1.101 20.096 19.000 -0.010 0.000 1.267 147 A HN 0.761 nan 8.150 nan 0.000 0.418 148 W N 1.594 122.915 121.300 0.034 0.000 2.570 148 W HA 0.626 5.286 4.660 -0.000 0.000 0.337 148 W C 0.119 176.668 176.519 0.050 0.000 1.067 148 W CA -0.308 57.073 57.345 0.059 0.000 1.229 148 W CB 1.685 31.199 29.460 0.090 0.000 1.355 148 W HN 0.426 nan 8.180 nan 0.000 0.555 149 K N 1.963 122.533 120.400 0.282 0.000 2.324 149 K HA 0.732 5.052 4.320 -0.000 0.000 0.253 149 K C -0.963 175.657 176.600 0.034 0.000 0.932 149 K CA -1.040 55.319 56.287 0.121 0.000 0.799 149 K CB 2.209 34.732 32.500 0.039 0.000 1.154 149 K HN 0.505 nan 8.250 nan 0.000 0.425 150 A N 3.352 126.064 122.820 -0.180 0.000 2.256 150 A HA 0.418 4.738 4.320 -0.000 0.000 0.317 150 A C -0.044 177.264 177.584 -0.460 0.000 1.318 150 A CA -0.177 51.430 52.037 -0.717 0.000 0.894 150 A CB 0.053 18.564 19.000 -0.815 0.000 1.165 150 A HN 0.871 nan 8.150 nan 0.000 0.525 151 D N 1.476 121.634 120.400 -0.402 0.000 3.845 151 D HA -0.253 4.387 4.640 -0.000 0.000 0.144 151 D C 1.418 177.664 176.300 -0.090 0.000 0.889 151 D CA 2.490 56.403 54.000 -0.146 0.000 1.096 151 D CB -1.213 39.565 40.800 -0.037 0.000 0.515 151 D HN 0.728 nan 8.370 nan 0.000 0.525 152 S N -0.767 114.904 115.700 -0.049 0.000 2.575 152 S HA 0.272 4.742 4.470 -0.000 0.000 0.215 152 S C 0.599 175.186 174.600 -0.022 0.000 0.966 152 S CA -0.006 58.177 58.200 -0.029 0.000 0.911 152 S CB 0.517 63.707 63.200 -0.017 0.000 0.780 152 S HN 0.308 nan 8.310 nan 0.000 0.514 153 S N 3.856 119.535 115.700 -0.034 0.000 2.525 153 S HA 0.463 4.933 4.470 -0.000 0.000 0.278 153 S C -2.596 172.003 174.600 -0.001 0.000 1.234 153 S CA -1.107 57.085 58.200 -0.013 0.000 1.058 153 S CB 0.877 64.073 63.200 -0.006 0.000 0.983 153 S HN 0.154 nan 8.310 nan 0.000 0.495 154 P HA 0.234 nan 4.420 nan 0.000 0.271 154 P C -1.197 176.144 177.300 0.069 0.000 1.218 154 P CA -0.400 62.732 63.100 0.054 0.000 0.780 154 P CB 0.427 32.157 31.700 0.049 0.000 0.901 155 V N 3.244 123.227 119.914 0.115 0.000 2.407 155 V HA 0.251 4.371 4.120 -0.000 0.000 0.291 155 V C 1.163 177.325 176.094 0.114 0.000 1.018 155 V CA -0.265 62.106 62.300 0.119 0.000 0.842 155 V CB 1.277 33.206 31.823 0.177 0.000 0.996 155 V HN 0.489 nan 8.190 nan 0.000 0.426 156 K N 4.745 125.192 120.400 0.078 0.000 2.056 156 K HA 0.377 4.697 4.320 -0.000 0.000 0.205 156 K C 1.149 177.776 176.600 0.045 0.000 1.035 156 K CA 1.037 57.364 56.287 0.067 0.000 0.955 156 K CB -0.123 32.408 32.500 0.052 0.000 0.769 156 K HN 0.809 nan 8.250 nan 0.000 0.447 157 A N 0.024 122.862 122.820 0.031 0.000 2.531 157 A HA 0.386 4.706 4.320 -0.000 0.000 0.236 157 A C 1.050 178.617 177.584 -0.028 0.000 1.062 157 A CA 0.694 52.736 52.037 0.009 0.000 0.760 157 A CB -0.955 18.054 19.000 0.016 0.000 0.995 157 A HN 0.875 nan 8.150 nan 0.000 0.501 158 G N 0.473 109.247 108.800 -0.044 0.000 2.179 158 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 158 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 158 G C 0.164 174.983 174.900 -0.134 0.000 0.977 158 G CA 0.186 45.231 45.100 -0.092 0.000 0.641 158 G HN 1.484 nan 8.290 nan 0.000 0.533 159 V N 1.395 121.255 119.914 -0.090 0.000 2.432 159 V HA 0.584 4.704 4.120 -0.000 0.000 0.275 159 V C -0.089 176.025 176.094 0.033 0.000 1.043 159 V CA -0.489 61.769 62.300 -0.070 0.000 0.925 159 V CB 1.665 33.509 31.823 0.034 0.000 0.985 159 V HN 0.285 nan 8.190 nan 0.000 0.466 160 E N 2.868 123.120 120.200 0.087 0.000 2.218 160 E HA 0.507 4.857 4.350 -0.000 0.000 0.263 160 E C -0.860 175.882 176.600 0.238 0.000 0.879 160 E CA -0.396 56.081 56.400 0.129 0.000 0.762 160 E CB 2.326 32.074 29.700 0.079 0.000 1.166 160 E HN 0.641 nan 8.360 nan 0.000 0.415 161 T N 1.428 116.101 114.554 0.198 0.000 2.861 161 T HA 0.384 4.734 4.350 -0.000 0.000 0.287 161 T C 0.206 175.012 174.700 0.176 0.000 1.003 161 T CA -0.752 61.477 62.100 0.215 0.000 0.977 161 T CB 1.538 70.518 68.868 0.186 0.000 0.996 161 T HN 0.486 nan 8.240 nan 0.000 0.448 162 T N 0.033 114.702 114.554 0.192 0.000 2.882 162 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 162 T C 0.805 175.593 174.700 0.146 0.000 1.014 162 T CA -0.806 61.391 62.100 0.161 0.000 1.049 162 T CB 0.392 69.365 68.868 0.174 0.000 1.001 162 T HN 0.705 nan 8.240 nan 0.000 0.525 163 T N 0.211 114.843 114.554 0.130 0.000 2.856 163 T HA 0.384 4.734 4.350 -0.000 0.000 0.306 163 T C -2.544 172.265 174.700 0.180 0.000 1.062 163 T CA -1.293 60.888 62.100 0.135 0.000 1.083 163 T CB -0.463 68.473 68.868 0.114 0.000 0.984 163 T HN 0.553 nan 8.240 nan 0.000 0.542 164 P HA 0.326 nan 4.420 nan 0.000 0.275 164 P C -0.665 176.808 177.300 0.289 0.000 1.228 164 P CA -0.481 62.807 63.100 0.313 0.000 0.786 164 P CB 0.656 32.575 31.700 0.365 0.000 0.927 165 S N 0.551 116.402 115.700 0.250 0.000 2.548 165 S HA 0.586 5.056 4.470 -0.000 0.000 0.286 165 S C -0.576 173.992 174.600 -0.054 0.000 1.098 165 S CA -1.047 57.239 58.200 0.142 0.000 0.930 165 S CB 1.462 64.703 63.200 0.068 0.000 1.070 165 S HN 0.166 nan 8.310 nan 0.000 0.480 166 K N 1.832 122.094 120.400 -0.231 0.000 2.383 166 K HA 0.207 4.527 4.320 -0.000 0.000 0.286 166 K C 0.118 176.511 176.600 -0.345 0.000 1.051 166 K CA 0.255 56.187 56.287 -0.592 0.000 0.974 166 K CB 0.183 32.421 32.500 -0.437 0.000 0.968 166 K HN 0.697 nan 8.250 nan 0.000 0.475 167 Q N 1.513 121.088 119.800 -0.376 0.000 2.396 167 Q HA 0.178 4.518 4.340 -0.000 0.000 0.221 167 Q C 0.237 176.123 176.000 -0.189 0.000 1.025 167 Q CA -0.487 55.182 55.803 -0.222 0.000 0.946 167 Q CB 0.854 29.474 28.738 -0.196 0.000 1.224 167 Q HN 0.868 nan 8.270 nan 0.000 0.539 171 N N 0.376 118.961 118.700 -0.192 0.000 2.948 171 N HA -0.117 4.623 4.740 -0.000 0.000 0.239 171 N C -0.829 174.535 175.510 -0.243 0.000 0.954 171 N CA 1.300 54.211 53.050 -0.232 0.000 0.941 171 N CB -0.910 37.472 38.487 -0.175 0.000 1.101 171 N HN 0.583 nan 8.380 nan 0.000 0.579 172 K N -0.733 119.539 120.400 -0.213 0.000 2.399 172 K HA 0.491 4.811 4.320 -0.000 0.000 0.247 172 K C -0.263 176.102 176.600 -0.393 0.000 1.036 172 K CA -0.275 55.950 56.287 -0.102 0.000 0.977 172 K CB 0.515 32.979 32.500 -0.060 0.000 1.272 172 K HN -0.022 nan 8.250 nan 0.000 0.501 173 Y N -0.790 119.215 120.300 -0.492 0.000 2.562 173 Y HA 0.585 5.135 4.550 -0.000 0.000 0.343 173 Y C -0.366 174.915 175.900 -1.031 0.000 1.025 173 Y CA -0.891 56.760 58.100 -0.749 0.000 1.082 173 Y CB 2.255 40.212 38.460 -0.839 0.000 1.264 173 Y HN 0.604 nan 8.280 nan 0.000 0.478 174 A N 0.958 123.581 122.820 -0.329 0.000 2.498 174 A HA 0.994 5.314 4.320 -0.000 0.000 0.298 174 A C -1.470 176.254 177.584 0.234 0.000 1.075 174 A CA -0.209 51.818 52.037 -0.017 0.000 0.714 174 A CB 1.429 20.424 19.000 -0.008 0.000 1.299 174 A HN 1.103 nan 8.150 nan 0.000 0.407 175 A N 0.332 123.353 122.820 0.336 0.000 2.610 175 A HA 0.905 5.225 4.320 -0.000 0.000 0.291 175 A C -0.507 177.188 177.584 0.186 0.000 1.086 175 A CA 0.145 52.347 52.037 0.275 0.000 0.677 175 A CB 1.094 20.291 19.000 0.327 0.000 1.278 175 A HN 2.317 nan 8.150 nan 0.000 0.414 176 S N -0.235 115.560 115.700 0.159 0.000 2.549 176 S HA 0.859 5.329 4.470 -0.000 0.000 0.280 176 S C -0.611 174.055 174.600 0.110 0.000 1.109 176 S CA -0.453 57.797 58.200 0.083 0.000 0.905 176 S CB 1.725 64.955 63.200 0.050 0.000 1.081 176 S HN 1.559 nan 8.310 nan 0.000 0.477 177 S N 0.572 116.291 115.700 0.032 0.000 2.542 177 S HA 0.780 5.250 4.470 -0.000 0.000 0.293 177 S C -1.994 172.677 174.600 0.119 0.000 1.089 177 S CA -0.519 57.816 58.200 0.226 0.000 0.961 177 S CB 0.663 64.090 63.200 0.379 0.000 1.062 177 S HN 0.625 nan 8.310 nan 0.000 0.483 178 Y N 2.199 122.642 120.300 0.238 0.000 2.425 178 Y HA 0.664 5.214 4.550 -0.000 0.000 0.344 178 Y C -0.597 175.085 175.900 -0.363 0.000 0.969 178 Y CA -0.907 57.196 58.100 0.004 0.000 1.052 178 Y CB 1.758 40.201 38.460 -0.028 0.000 1.215 178 Y HN 0.496 nan 8.280 nan 0.000 0.451 179 L N 2.783 123.656 121.223 -0.584 0.000 2.342 179 L HA 0.583 4.923 4.340 -0.000 0.000 0.276 179 L C -0.784 175.814 176.870 -0.455 0.000 0.997 179 L CA -0.324 54.023 54.840 -0.822 0.000 0.838 179 L CB 1.197 42.282 42.059 -1.624 0.000 1.224 179 L HN 0.530 nan 8.230 nan 0.000 0.416 180 S N 5.965 121.490 115.700 -0.290 0.000 2.489 180 S HA 0.764 5.234 4.470 -0.000 0.000 0.277 180 S C -0.294 174.190 174.600 -0.192 0.000 1.230 180 S CA -0.366 57.711 58.200 -0.204 0.000 1.053 180 S CB 0.556 63.677 63.200 -0.132 0.000 0.955 180 S HN 0.538 nan 8.310 nan 0.000 0.488 181 L N 1.644 122.761 121.223 -0.177 0.000 2.341 181 L HA 0.587 4.927 4.340 -0.000 0.000 0.254 181 L C 0.555 177.394 176.870 -0.052 0.000 1.040 181 L CA -1.129 53.646 54.840 -0.109 0.000 0.837 181 L CB 2.050 44.023 42.059 -0.143 0.000 1.425 181 L HN 0.617 nan 8.230 nan 0.000 0.414 182 T N -3.334 111.227 114.554 0.011 0.000 2.828 182 T HA 0.255 4.605 4.350 -0.000 0.000 0.290 182 T C -2.112 172.640 174.700 0.087 0.000 1.019 182 T CA -1.519 60.603 62.100 0.036 0.000 1.031 182 T CB 1.191 70.091 68.868 0.053 0.000 1.001 182 T HN 0.324 nan 8.240 nan 0.000 0.531 183 P HA -0.036 nan 4.420 nan 0.000 0.218 183 P C 1.141 178.563 177.300 0.204 0.000 1.148 183 P CA 0.912 64.116 63.100 0.173 0.000 0.822 183 P CB 0.070 31.841 31.700 0.117 0.000 0.784 184 E N -0.667 119.616 120.200 0.137 0.000 2.072 184 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 184 E C 2.166 178.855 176.600 0.149 0.000 0.982 184 E CA 1.065 57.532 56.400 0.113 0.000 0.803 184 E CB -0.613 29.132 29.700 0.076 0.000 0.755 184 E HN 0.354 nan 8.360 nan 0.000 0.453 185 Q N -0.397 119.523 119.800 0.199 0.000 2.046 185 Q HA -0.144 4.196 4.340 -0.000 0.000 0.200 185 Q C 1.956 178.236 176.000 0.466 0.000 0.975 185 Q CA 1.215 57.206 55.803 0.313 0.000 0.836 185 Q CB -0.382 28.525 28.738 0.281 0.000 0.896 185 Q HN 0.493 nan 8.270 nan 0.000 0.428 186 W N 1.662 123.052 121.300 0.150 0.000 2.318 186 W HA -0.238 4.422 4.660 -0.000 0.000 0.313 186 W C 1.267 177.922 176.519 0.227 0.000 1.221 186 W CA 1.039 58.462 57.345 0.129 0.000 1.266 186 W CB 0.074 29.524 29.460 -0.017 0.000 1.150 186 W HN 0.000 nan 8.180 nan 0.000 0.496 187 K N 0.682 121.080 120.400 -0.004 0.000 2.288 187 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 187 K C 2.206 178.743 176.600 -0.104 0.000 1.048 187 K CA 1.544 57.734 56.287 -0.161 0.000 0.956 187 K CB -0.653 31.827 32.500 -0.033 0.000 0.746 187 K HN 0.319 nan 8.250 nan 0.000 0.461 188 S N -0.646 115.043 115.700 -0.018 0.000 2.461 188 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 188 S C 0.647 175.086 174.600 -0.269 0.000 1.005 188 S CA 0.053 58.172 58.200 -0.134 0.000 0.942 188 S CB -0.254 62.848 63.200 -0.163 0.000 0.776 188 S HN 0.277 nan 8.310 nan 0.000 0.514 189 H N 0.578 119.628 119.070 -0.034 0.000 2.508 189 H HA 0.508 5.064 4.556 -0.000 0.000 0.344 189 H C 1.019 176.257 175.328 -0.149 0.000 1.192 189 H CA -0.600 55.383 56.048 -0.108 0.000 1.290 189 H CB 1.026 30.651 29.762 -0.227 0.000 1.571 189 H HN 0.000 nan 8.280 nan 0.000 0.555 190 K N 0.346 120.735 120.400 -0.019 0.000 2.103 190 K HA 0.028 4.348 4.320 -0.000 0.000 0.204 190 K C 0.008 176.573 176.600 -0.058 0.000 1.052 190 K CA 1.116 57.369 56.287 -0.057 0.000 0.945 190 K CB 0.290 32.765 32.500 -0.041 0.000 0.722 190 K HN 0.627 nan 8.250 nan 0.000 0.443 191 S N -1.408 114.262 115.700 -0.051 0.000 2.587 191 S HA 0.428 4.898 4.470 -0.000 0.000 0.269 191 S C -1.674 172.906 174.600 -0.034 0.000 1.154 191 S CA -1.105 57.105 58.200 0.017 0.000 0.824 191 S CB 0.810 64.030 63.200 0.033 0.000 1.118 191 S HN 0.068 nan 8.310 nan 0.000 0.462 192 Y N 0.143 120.556 120.300 0.189 0.000 2.462 192 Y HA 0.741 5.291 4.550 -0.000 0.000 0.346 192 Y C 0.146 176.189 175.900 0.238 0.000 0.976 192 Y CA -0.389 57.862 58.100 0.252 0.000 1.044 192 Y CB 2.793 41.495 38.460 0.403 0.000 1.230 192 Y HN 0.841 nan 8.280 nan 0.000 0.455 193 S N 1.376 117.275 115.700 0.331 0.000 2.526 193 S HA 0.415 4.885 4.470 -0.000 0.000 0.293 193 S C -1.447 173.122 174.600 -0.052 0.000 1.092 193 S CA -0.638 57.637 58.200 0.124 0.000 0.980 193 S CB 1.542 64.760 63.200 0.030 0.000 1.048 193 S HN 0.736 nan 8.310 nan 0.000 0.483 194 c N 4.287 122.682 118.600 -0.342 0.000 2.251 194 c HA 0.478 5.048 4.570 -0.000 0.000 0.323 194 c C -0.350 173.473 174.090 -0.446 0.000 1.241 194 c CA -0.431 55.417 56.329 -0.802 0.000 1.601 194 c CB -0.935 40.976 42.510 -0.999 0.000 2.251 194 c HN 0.817 nan 8.230 nan 0.000 0.488 195 Q N 4.418 123.985 119.800 -0.387 0.000 2.290 195 Q HA 0.565 4.904 4.340 -0.000 0.000 0.259 195 Q C -0.909 174.950 176.000 -0.235 0.000 0.941 195 Q CA -0.457 55.205 55.803 -0.235 0.000 0.912 195 Q CB 2.143 30.792 28.738 -0.148 0.000 1.244 195 Q HN 0.599 nan 8.270 nan 0.000 0.441 196 V N 2.567 122.365 119.914 -0.192 0.000 2.409 196 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 196 V C -0.205 175.812 176.094 -0.128 0.000 1.020 196 V CA -0.603 61.588 62.300 -0.181 0.000 0.848 196 V CB 1.849 33.546 31.823 -0.209 0.000 0.990 196 V HN 0.756 nan 8.190 nan 0.000 0.430 197 T N 4.743 119.231 114.554 -0.111 0.000 2.767 197 T HA 0.443 4.793 4.350 -0.000 0.000 0.284 197 T C -0.599 174.070 174.700 -0.052 0.000 0.973 197 T CA -0.217 61.840 62.100 -0.072 0.000 0.996 197 T CB 0.309 69.137 68.868 -0.066 0.000 0.927 197 T HN 0.744 nan 8.240 nan 0.000 0.456 198 H N 2.822 121.806 119.070 -0.144 0.000 2.782 198 H HA 0.150 4.706 4.556 -0.000 0.000 0.347 198 H C -0.497 174.779 175.328 -0.087 0.000 1.038 198 H CA -0.489 55.472 56.048 -0.146 0.000 1.255 198 H CB 0.925 30.588 29.762 -0.165 0.000 1.623 198 H HN 0.619 nan 8.280 nan 0.000 0.525 199 E N 2.823 122.732 120.200 -0.485 0.000 2.269 199 E HA -0.202 4.148 4.350 -0.000 0.000 0.223 199 E C 0.723 177.222 176.600 -0.168 0.000 1.244 199 E CA 1.268 57.452 56.400 -0.360 0.000 0.713 199 E CB -1.753 27.686 29.700 -0.435 0.000 1.178 199 E HN 1.138 nan 8.360 nan 0.000 0.370 204 T N 4.318 118.854 114.554 -0.029 0.000 2.779 204 T HA 0.718 5.068 4.350 -0.000 0.000 0.280 204 T C 0.148 174.821 174.700 -0.045 0.000 0.987 204 T CA -0.372 61.702 62.100 -0.043 0.000 0.966 204 T CB 1.235 70.076 68.868 -0.046 0.000 0.933 204 T HN 1.196 nan 8.240 nan 0.000 0.442 205 V N 0.887 120.764 119.914 -0.061 0.000 3.164 205 V HA 0.989 5.109 4.120 -0.000 0.000 0.313 205 V C -0.983 175.057 176.094 -0.090 0.000 1.188 205 V CA -1.257 61.004 62.300 -0.064 0.000 1.058 205 V CB 2.111 33.898 31.823 -0.059 0.000 1.110 205 V HN 1.010 nan 8.190 nan 0.000 0.453 206 E N -0.006 120.142 120.200 -0.086 0.000 2.407 206 E HA 0.631 4.981 4.350 -0.000 0.000 0.279 206 E C -1.889 174.655 176.600 -0.094 0.000 1.012 206 E CA -1.254 55.081 56.400 -0.108 0.000 0.800 206 E CB 2.341 31.986 29.700 -0.092 0.000 1.276 206 E HN 0.528 nan 8.360 nan 0.000 0.452 207 K N 0.865 121.198 120.400 -0.113 0.000 2.375 207 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 207 K C -1.173 175.402 176.600 -0.042 0.000 0.942 207 K CA -0.836 55.403 56.287 -0.080 0.000 0.806 207 K CB 2.338 34.776 32.500 -0.105 0.000 1.227 207 K HN 0.698 nan 8.250 nan 0.000 0.430 208 T N 0.591 115.148 114.554 0.006 0.000 2.893 208 T HA 0.547 4.897 4.350 -0.000 0.000 0.293 208 T C -0.577 174.189 174.700 0.109 0.000 1.027 208 T CA -0.776 61.366 62.100 0.069 0.000 0.988 208 T CB 1.690 70.587 68.868 0.048 0.000 1.043 208 T HN 0.383 nan 8.240 nan 0.000 0.461 209 V N -0.614 119.428 119.914 0.212 0.000 2.962 209 V HA 1.057 5.177 4.120 -0.000 0.000 0.313 209 V C -0.601 175.679 176.094 0.310 0.000 1.099 209 V CA -1.340 61.125 62.300 0.275 0.000 0.971 209 V CB 1.494 33.531 31.823 0.357 0.000 1.028 209 V HN 1.158 nan 8.190 nan 0.000 0.430 210 A N 3.177 126.133 122.820 0.227 0.000 2.386 210 A HA 0.949 5.269 4.320 -0.000 0.000 0.311 210 A C -1.875 175.677 177.584 -0.052 0.000 1.068 210 A CA -1.693 50.365 52.037 0.035 0.000 0.743 210 A CB 1.716 20.722 19.000 0.010 0.000 1.258 210 A HN 0.698 nan 8.150 nan 0.000 0.429 211 P HA 0.002 nan 4.420 nan 0.000 0.222 211 P C 0.626 177.880 177.300 -0.077 0.000 1.147 211 P CA 1.352 64.236 63.100 -0.360 0.000 0.790 211 P CB 0.117 31.375 31.700 -0.736 0.000 0.780 212 T N 0.000 114.506 114.554 -0.079 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 212 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658