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 1vbo_1_C DATA FIRST_RESID 2 DATA SEQUENCE SQTITVGPWG GPGGNGWDDG SYTGIRQIEL SYKEAIGSFS VIYDLNGDPF DATA SEQUENCE SGPKHTSKLP YKNVKIELKF PDEFLESVSG YTGPFSALAT PTPVVRSLTF DATA SEQUENCE KTNKGRTFGP YGDEEGTYFN LPIENGLIVG FKGRTGDLLD AIGIHMSL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.533 174.600 -0.112 0.000 1.055 2 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 2 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 3 Q N -0.256 119.484 119.800 -0.100 0.000 2.445 3 Q HA 0.870 5.209 4.340 -0.000 0.000 0.281 3 Q C -0.952 174.984 176.000 -0.105 0.000 1.101 3 Q CA -0.994 54.744 55.803 -0.108 0.000 0.833 3 Q CB 2.058 30.753 28.738 -0.072 0.000 1.416 3 Q HN 0.961 nan 8.270 nan 0.000 0.451 4 T N -2.167 112.325 114.554 -0.104 0.000 2.896 4 T HA 0.561 4.910 4.350 -0.000 0.000 0.297 4 T C -0.142 174.559 174.700 0.002 0.000 1.108 4 T CA -0.864 61.198 62.100 -0.063 0.000 1.004 4 T CB 0.838 69.647 68.868 -0.098 0.000 1.159 4 T HN 0.577 nan 8.240 nan 0.000 0.499 5 I N 2.218 122.796 120.570 0.013 0.000 2.587 5 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 5 I C 0.251 176.403 176.117 0.059 0.000 1.134 5 I CA 0.413 61.726 61.300 0.021 0.000 1.410 5 I CB 0.599 38.606 38.000 0.012 0.000 1.392 5 I HN 0.701 nan 8.210 nan 0.000 0.545 6 T N 6.277 120.855 114.554 0.039 0.000 2.786 6 T HA 0.470 4.820 4.350 -0.000 0.000 0.283 6 T C -0.377 174.269 174.700 -0.090 0.000 0.992 6 T CA -0.403 61.702 62.100 0.007 0.000 0.954 6 T CB 1.706 70.604 68.868 0.050 0.000 0.934 6 T HN 0.187 nan 8.240 nan 0.000 0.440 7 V N 2.771 122.609 119.914 -0.127 0.000 2.864 7 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 7 V C 0.731 176.585 176.094 -0.401 0.000 1.073 7 V CA 0.860 63.054 62.300 -0.177 0.000 0.956 7 V CB 1.513 33.322 31.823 -0.023 0.000 1.023 7 V HN 1.230 nan 8.190 nan 0.000 0.435 8 G N 5.435 113.816 108.800 -0.699 0.000 2.513 8 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.227 8 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.227 8 G C -2.287 172.150 174.900 -0.771 0.000 1.176 8 G CA -0.302 44.096 45.100 -1.171 0.000 0.967 8 G HN 0.843 nan 8.290 nan 0.000 0.587 9 P HA 0.125 nan 4.420 nan 0.000 0.265 9 P C -0.618 176.265 177.300 -0.695 0.000 1.167 9 P CA 0.496 63.228 63.100 -0.613 0.000 0.760 9 P CB 0.211 31.672 31.700 -0.398 0.000 0.783 10 W N 1.582 122.627 121.300 -0.424 0.000 2.429 10 W HA 0.513 5.173 4.660 -0.000 0.000 0.314 10 W C 0.739 177.021 176.519 -0.394 0.000 1.062 10 W CA 0.657 57.683 57.345 -0.532 0.000 1.211 10 W CB 1.870 30.634 29.460 -1.161 0.000 1.305 10 W HN 0.875 nan 8.180 nan 0.000 0.476 11 G N 1.213 109.973 108.800 -0.066 0.000 2.293 11 G HA2 0.250 4.210 3.960 -0.000 0.000 0.282 11 G HA3 0.250 4.210 3.960 -0.000 0.000 0.282 11 G C -0.679 174.201 174.900 -0.034 0.000 1.299 11 G CA -0.490 44.593 45.100 -0.028 0.000 1.018 11 G HN 0.681 nan 8.290 nan 0.000 0.478 12 G N -0.858 107.936 108.800 -0.011 0.000 2.552 12 G HA2 0.741 4.700 3.960 -0.000 0.000 0.318 12 G HA3 0.741 4.700 3.960 -0.000 0.000 0.318 12 G C -1.081 173.800 174.900 -0.031 0.000 1.240 12 G CA -0.291 44.803 45.100 -0.009 0.000 1.002 12 G HN 0.638 nan 8.290 nan 0.000 0.493 13 P HA 0.130 nan 4.420 nan 0.000 0.255 13 P C 1.037 178.330 177.300 -0.012 0.000 1.248 13 P CA 0.141 63.222 63.100 -0.031 0.000 0.807 13 P CB 0.352 32.035 31.700 -0.027 0.000 1.150 14 G N 0.116 108.921 108.800 0.009 0.000 2.683 14 G HA2 0.396 4.355 3.960 -0.000 0.000 0.260 14 G HA3 0.396 4.355 3.960 -0.000 0.000 0.260 14 G C 0.507 175.428 174.900 0.034 0.000 1.238 14 G CA 0.363 45.480 45.100 0.028 0.000 0.934 14 G HN 0.442 nan 8.290 nan 0.000 0.534 15 G N -0.448 108.383 108.800 0.053 0.000 2.641 15 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.254 15 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.254 15 G C -0.205 174.737 174.900 0.070 0.000 1.315 15 G CA 0.215 45.360 45.100 0.074 0.000 0.907 15 G HN 1.021 nan 8.290 nan 0.000 0.572 16 N N 0.051 118.818 118.700 0.111 0.000 2.362 16 N HA 0.570 5.309 4.740 -0.000 0.000 0.298 16 N C 0.430 176.019 175.510 0.131 0.000 1.048 16 N CA 0.006 53.124 53.050 0.114 0.000 0.858 16 N CB 1.710 40.281 38.487 0.140 0.000 1.218 16 N HN 0.928 nan 8.380 nan 0.000 0.488 17 G N 1.389 110.220 108.800 0.052 0.000 2.442 17 G HA2 0.325 4.285 3.960 -0.000 0.000 0.249 17 G HA3 0.325 4.285 3.960 -0.000 0.000 0.249 17 G C -0.769 174.187 174.900 0.093 0.000 1.263 17 G CA -0.521 44.554 45.100 -0.041 0.000 0.846 17 G HN 0.618 nan 8.290 nan 0.000 0.555 18 W N 1.291 122.585 121.300 -0.010 0.000 3.107 18 W HA 0.665 5.325 4.660 -0.000 0.000 0.331 18 W C -2.004 174.531 176.519 0.028 0.000 1.204 18 W CA -1.236 56.123 57.345 0.022 0.000 1.184 18 W CB 1.946 31.401 29.460 -0.008 0.000 1.421 18 W HN 0.404 nan 8.180 nan 0.000 0.544 19 D N 1.359 122.019 120.400 0.435 0.000 2.602 19 D HA 0.131 4.770 4.640 -0.000 0.000 0.245 19 D C 0.021 176.637 176.300 0.527 0.000 1.325 19 D CA -0.253 53.967 54.000 0.366 0.000 0.952 19 D CB 1.581 42.509 40.800 0.212 0.000 1.317 19 D HN 0.255 nan 8.370 nan 0.000 0.577 20 D N 2.251 123.070 120.400 0.698 0.000 2.347 20 D HA 0.191 4.831 4.640 -0.000 0.000 0.215 20 D C 1.323 177.865 176.300 0.405 0.000 0.976 20 D CA 1.211 55.596 54.000 0.642 0.000 0.884 20 D CB 0.287 41.600 40.800 0.855 0.000 0.915 20 D HN 0.760 nan 8.370 nan 0.000 0.526 21 G N -0.106 108.857 108.800 0.272 0.000 2.587 21 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 21 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 21 G C -0.456 174.252 174.900 -0.321 0.000 1.327 21 G CA -0.291 44.737 45.100 -0.119 0.000 0.898 21 G HN 0.182 nan 8.290 nan 0.000 0.551 22 S N -0.455 114.839 115.700 -0.677 0.000 2.532 22 S HA 0.890 5.360 4.470 -0.000 0.000 0.301 22 S C -0.899 173.102 174.600 -0.998 0.000 1.083 22 S CA -0.321 57.510 58.200 -0.616 0.000 1.025 22 S CB 1.600 64.531 63.200 -0.447 0.000 1.056 22 S HN 0.618 nan 8.310 nan 0.000 0.494 23 Y N -0.259 119.869 120.300 -0.286 0.000 3.175 23 Y HA 0.387 4.937 4.550 -0.000 0.000 0.294 23 Y C 1.735 177.572 175.900 -0.105 0.000 1.750 23 Y CA -0.891 57.059 58.100 -0.249 0.000 1.054 23 Y CB 0.229 38.493 38.460 -0.327 0.000 1.465 23 Y HN 0.516 nan 8.280 nan 0.000 0.535 24 T N -0.564 114.077 114.554 0.146 0.000 3.051 24 T HA 0.448 4.798 4.350 -0.000 0.000 0.255 24 T C 0.342 175.157 174.700 0.193 0.000 1.085 24 T CA 0.880 63.055 62.100 0.126 0.000 1.109 24 T CB 0.081 69.025 68.868 0.127 0.000 0.921 24 T HN 0.878 nan 8.240 nan 0.000 0.488 25 G N 0.237 109.161 108.800 0.207 0.000 2.340 25 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 25 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 25 G C -2.173 172.850 174.900 0.205 0.000 1.291 25 G CA -0.987 44.269 45.100 0.260 0.000 0.841 25 G HN 0.197 nan 8.290 nan 0.000 0.500 26 I N 0.313 121.002 120.570 0.199 0.000 2.465 26 I HA 0.469 4.638 4.170 -0.000 0.000 0.291 26 I C 0.987 177.094 176.117 -0.017 0.000 1.014 26 I CA -0.733 60.622 61.300 0.092 0.000 1.093 26 I CB 2.514 40.625 38.000 0.185 0.000 1.267 26 I HN 0.594 nan 8.210 nan 0.000 0.431 27 R N 2.561 122.957 120.500 -0.174 0.000 2.121 27 R HA 0.236 4.576 4.340 -0.000 0.000 0.206 27 R C 0.285 176.501 176.300 -0.139 0.000 1.094 27 R CA 0.362 56.373 56.100 -0.148 0.000 1.055 27 R CB 0.584 30.749 30.300 -0.226 0.000 0.964 27 R HN 0.572 nan 8.270 nan 0.000 0.473 28 Q N 0.426 120.089 119.800 -0.228 0.000 2.340 28 Q HA 0.439 4.779 4.340 -0.000 0.000 0.276 28 Q C -1.733 174.035 176.000 -0.388 0.000 1.048 28 Q CA -0.497 55.141 55.803 -0.275 0.000 0.832 28 Q CB 2.163 30.764 28.738 -0.230 0.000 1.373 28 Q HN 0.061 nan 8.270 nan 0.000 0.409 29 I N 2.447 122.744 120.570 -0.455 0.000 2.436 29 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 29 I C -0.723 175.077 176.117 -0.529 0.000 1.010 29 I CA -0.550 60.391 61.300 -0.599 0.000 1.098 29 I CB 2.096 39.648 38.000 -0.747 0.000 1.266 29 I HN 0.552 nan 8.210 nan 0.000 0.434 30 E N 6.880 126.750 120.200 -0.550 0.000 2.155 30 E HA 0.571 4.921 4.350 -0.000 0.000 0.264 30 E C -1.479 174.896 176.600 -0.374 0.000 0.886 30 E CA -0.722 55.443 56.400 -0.392 0.000 0.752 30 E CB 2.230 31.747 29.700 -0.307 0.000 1.133 30 E HN 0.388 nan 8.360 nan 0.000 0.414 31 L N 0.248 121.334 121.223 -0.228 0.000 2.359 31 L HA 0.732 5.072 4.340 -0.000 0.000 0.256 31 L C -0.465 176.436 176.870 0.052 0.000 1.026 31 L CA -0.853 53.958 54.840 -0.049 0.000 0.828 31 L CB 1.818 43.928 42.059 0.085 0.000 1.406 31 L HN 0.326 nan 8.230 nan 0.000 0.413 32 S N 0.141 115.944 115.700 0.172 0.000 2.536 32 S HA 0.926 5.396 4.470 -0.000 0.000 0.298 32 S C -0.977 173.867 174.600 0.406 0.000 1.083 32 S CA -0.418 57.917 58.200 0.224 0.000 0.995 32 S CB 1.460 64.766 63.200 0.176 0.000 1.058 32 S HN 1.313 nan 8.310 nan 0.000 0.488 33 Y N -0.462 119.938 120.300 0.165 0.000 2.689 33 Y HA 0.791 5.340 4.550 -0.000 0.000 0.333 33 Y C -0.406 175.279 175.900 -0.359 0.000 1.208 33 Y CA -0.978 57.138 58.100 0.026 0.000 1.055 33 Y CB 1.046 39.541 38.460 0.058 0.000 1.304 33 Y HN 0.876 nan 8.280 nan 0.000 0.455 34 K N -0.051 119.977 120.400 -0.620 0.000 2.775 34 K HA 0.240 4.560 4.320 -0.000 0.000 0.291 34 K C 0.171 176.599 176.600 -0.287 0.000 2.450 34 K CA 0.443 56.325 56.287 -0.676 0.000 1.301 34 K CB 0.150 31.911 32.500 -1.233 0.000 2.963 34 K HN 0.725 nan 8.250 nan 0.000 0.554 35 E N 0.663 120.650 120.200 -0.356 0.000 2.452 35 E HA 0.327 4.676 4.350 -0.000 0.000 0.197 35 E C -0.385 175.971 176.600 -0.407 0.000 1.022 35 E CA 0.229 56.481 56.400 -0.248 0.000 0.890 35 E CB 1.527 31.166 29.700 -0.101 0.000 0.918 35 E HN 0.365 nan 8.360 nan 0.000 0.496 36 A N 0.040 122.654 122.820 -0.344 0.000 2.567 36 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 36 A C -1.416 176.244 177.584 0.127 0.000 1.177 36 A CA -0.709 51.217 52.037 -0.184 0.000 0.694 36 A CB 1.029 19.811 19.000 -0.363 0.000 1.292 36 A HN -0.006 nan 8.150 nan 0.000 0.425 37 I N 1.392 122.088 120.570 0.208 0.000 2.365 37 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 37 I C 1.193 177.525 176.117 0.360 0.000 1.004 37 I CA 0.536 62.030 61.300 0.322 0.000 1.311 37 I CB 0.812 38.985 38.000 0.288 0.000 1.401 37 I HN 0.855 nan 8.210 nan 0.000 0.491 38 G N 4.992 114.044 108.800 0.420 0.000 2.543 38 G HA2 0.080 4.040 3.960 -0.000 0.000 0.221 38 G HA3 0.080 4.040 3.960 -0.000 0.000 0.221 38 G C 0.205 175.223 174.900 0.197 0.000 1.902 38 G CA 0.045 45.285 45.100 0.233 0.000 0.838 38 G HN 0.538 nan 8.290 nan 0.000 0.650 39 S N -0.286 115.513 115.700 0.164 0.000 2.592 39 S HA 0.565 5.035 4.470 -0.000 0.000 0.271 39 S C -1.234 173.505 174.600 0.232 0.000 1.326 39 S CA 0.006 58.288 58.200 0.135 0.000 1.024 39 S CB 1.065 64.288 63.200 0.038 0.000 0.921 39 S HN 0.320 nan 8.310 nan 0.000 0.527 40 F N 1.858 121.814 119.950 0.009 0.000 2.722 40 F HA 0.469 4.995 4.527 -0.000 0.000 0.336 40 F C -0.600 175.151 175.800 -0.082 0.000 1.216 40 F CA -0.124 57.870 58.000 -0.010 0.000 1.065 40 F CB 1.048 40.101 39.000 0.090 0.000 1.325 40 F HN 0.653 nan 8.300 nan 0.000 0.524 41 S N 4.677 120.046 115.700 -0.552 0.000 2.570 41 S HA 0.869 5.338 4.470 -0.000 0.000 0.270 41 S C -1.659 172.582 174.600 -0.598 0.000 1.149 41 S CA -0.461 57.488 58.200 -0.419 0.000 0.837 41 S CB 1.534 64.534 63.200 -0.334 0.000 1.124 41 S HN 1.541 nan 8.310 nan 0.000 0.465 42 V N 0.470 120.100 119.914 -0.472 0.000 3.049 42 V HA 0.737 4.857 4.120 -0.000 0.000 0.309 42 V C -1.617 174.131 176.094 -0.576 0.000 1.148 42 V CA -1.171 60.765 62.300 -0.607 0.000 0.990 42 V CB 1.705 33.078 31.823 -0.750 0.000 1.039 42 V HN 1.027 nan 8.190 nan 0.000 0.430 43 I N 5.573 125.839 120.570 -0.507 0.000 2.328 43 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 43 I C -0.771 175.111 176.117 -0.392 0.000 1.012 43 I CA -0.369 60.720 61.300 -0.353 0.000 1.195 43 I CB 0.967 38.819 38.000 -0.245 0.000 1.350 43 I HN 0.658 nan 8.210 nan 0.000 0.464 44 Y N 3.677 123.868 120.300 -0.181 0.000 2.340 44 Y HA 0.267 4.817 4.550 -0.000 0.000 0.327 44 Y C 0.340 176.105 175.900 -0.225 0.000 1.321 44 Y CA -0.490 57.470 58.100 -0.233 0.000 1.433 44 Y CB 0.643 38.774 38.460 -0.548 0.000 1.373 44 Y HN 0.472 nan 8.280 nan 0.000 0.538 45 D N 0.552 120.904 120.400 -0.081 0.000 2.192 45 D HA 0.408 5.048 4.640 -0.000 0.000 0.246 45 D C -1.777 174.517 176.300 -0.010 0.000 1.042 45 D CA -0.452 53.407 54.000 -0.236 0.000 0.847 45 D CB 0.992 41.339 40.800 -0.755 0.000 1.186 45 D HN 0.333 nan 8.370 nan 0.000 0.461 46 L N 4.026 125.269 121.223 0.032 0.000 2.401 46 L HA 0.449 4.789 4.340 -0.000 0.000 0.263 46 L C -0.660 176.244 176.870 0.056 0.000 1.004 46 L CA -0.244 54.626 54.840 0.051 0.000 0.881 46 L CB -0.023 42.042 42.059 0.010 0.000 1.219 46 L HN 0.706 nan 8.230 nan 0.000 0.441 47 N N 3.914 122.653 118.700 0.065 0.000 2.727 47 N HA -0.203 4.536 4.740 -0.000 0.000 0.249 47 N C 0.962 176.530 175.510 0.098 0.000 1.048 47 N CA 0.852 53.948 53.050 0.076 0.000 0.714 47 N CB -0.983 37.532 38.487 0.047 0.000 0.959 47 N HN 1.164 nan 8.380 nan 0.000 0.544 48 G N -1.537 107.343 108.800 0.133 0.000 2.234 48 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.235 48 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.235 48 G C -0.372 174.591 174.900 0.104 0.000 0.997 48 G CA 0.302 45.495 45.100 0.154 0.000 0.623 48 G HN 0.488 nan 8.290 nan 0.000 0.514 49 D N 1.618 122.062 120.400 0.074 0.000 2.185 49 D HA 0.593 5.232 4.640 -0.000 0.000 0.247 49 D C -2.398 173.932 176.300 0.049 0.000 1.027 49 D CA -1.340 52.699 54.000 0.064 0.000 0.861 49 D CB 1.951 42.801 40.800 0.083 0.000 1.202 49 D HN 0.040 nan 8.370 nan 0.000 0.453 50 P HA 0.195 nan 4.420 nan 0.000 0.269 50 P C -1.096 176.261 177.300 0.096 0.000 1.209 50 P CA -0.120 62.979 63.100 -0.001 0.000 0.776 50 P CB 0.365 32.043 31.700 -0.036 0.000 0.876 51 F N 1.731 121.629 119.950 -0.087 0.000 2.585 51 F HA 0.335 4.862 4.527 -0.000 0.000 0.319 51 F C -0.617 175.127 175.800 -0.094 0.000 1.165 51 F CA -0.426 57.538 58.000 -0.061 0.000 0.949 51 F CB 1.245 40.232 39.000 -0.022 0.000 1.218 51 F HN 0.060 nan 8.300 nan 0.000 0.453 52 S N 3.880 119.343 115.700 -0.396 0.000 2.481 52 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 52 S C 0.513 175.007 174.600 -0.175 0.000 1.247 52 S CA -0.108 57.926 58.200 -0.277 0.000 1.053 52 S CB 0.687 63.705 63.200 -0.303 0.000 0.925 52 S HN 0.933 nan 8.310 nan 0.000 0.491 53 G N 3.743 112.569 108.800 0.043 0.000 2.562 53 G HA2 0.479 4.439 3.960 -0.000 0.000 0.275 53 G HA3 0.479 4.439 3.960 -0.000 0.000 0.275 53 G C -2.830 172.084 174.900 0.023 0.000 1.196 53 G CA -1.546 43.703 45.100 0.248 0.000 0.908 53 G HN 0.378 nan 8.290 nan 0.000 0.524 54 P HA 0.113 nan 4.420 nan 0.000 0.267 54 P C -0.331 176.625 177.300 -0.573 0.000 1.200 54 P CA -0.003 62.977 63.100 -0.201 0.000 0.772 54 P CB 0.497 32.142 31.700 -0.092 0.000 0.855 55 K N 2.369 122.457 120.400 -0.520 0.000 2.249 55 K HA 0.191 4.511 4.320 -0.000 0.000 0.280 55 K C -0.168 175.960 176.600 -0.786 0.000 1.033 55 K CA -0.072 55.889 56.287 -0.544 0.000 0.946 55 K CB 0.313 32.634 32.500 -0.298 0.000 1.005 55 K HN 0.567 nan 8.250 nan 0.000 0.469 56 H N -0.081 118.820 119.070 -0.282 0.000 2.317 56 H HA 0.102 4.657 4.556 -0.000 0.000 0.231 56 H C -0.098 175.151 175.328 -0.131 0.000 1.442 56 H CA -0.343 55.515 56.048 -0.316 0.000 1.336 56 H CB 0.890 30.257 29.762 -0.658 0.000 1.533 56 H HN 0.416 nan 8.280 nan 0.000 0.522 57 T N 0.658 115.167 114.554 -0.074 0.000 2.907 57 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 57 T C 0.411 175.104 174.700 -0.012 0.000 1.017 57 T CA -0.438 61.636 62.100 -0.043 0.000 1.118 57 T CB 0.747 69.569 68.868 -0.077 0.000 0.948 57 T HN 0.438 nan 8.240 nan 0.000 0.531 58 S N 3.047 118.737 115.700 -0.017 0.000 2.509 58 S HA 0.406 4.876 4.470 -0.000 0.000 0.297 58 S C 0.951 175.500 174.600 -0.086 0.000 1.118 58 S CA -0.787 57.385 58.200 -0.046 0.000 1.074 58 S CB 1.041 64.194 63.200 -0.077 0.000 1.038 58 S HN 0.827 nan 8.310 nan 0.000 0.498 59 K N 2.566 122.914 120.400 -0.086 0.000 2.365 59 K HA 0.169 4.489 4.320 -0.000 0.000 0.197 59 K C 0.206 176.732 176.600 -0.123 0.000 1.042 59 K CA 0.133 56.370 56.287 -0.082 0.000 0.987 59 K CB -0.067 32.402 32.500 -0.051 0.000 0.779 59 K HN 0.454 nan 8.250 nan 0.000 0.484 60 L N 2.664 123.750 121.223 -0.228 0.000 2.506 60 L HA -0.008 4.331 4.340 -0.000 0.000 0.281 60 L C -1.844 174.888 176.870 -0.229 0.000 1.228 60 L CA -0.873 53.773 54.840 -0.324 0.000 0.850 60 L CB -0.429 41.145 42.059 -0.808 0.000 1.110 60 L HN 0.035 nan 8.230 nan 0.000 0.496 61 P HA 0.138 nan 4.420 nan 0.000 0.231 61 P C -0.906 176.546 177.300 0.253 0.000 1.811 61 P CA -0.184 62.955 63.100 0.066 0.000 1.051 61 P CB -0.018 31.720 31.700 0.063 0.000 1.951 62 Y N 0.921 121.196 120.300 -0.041 0.000 2.488 62 Y HA 0.355 4.905 4.550 -0.000 0.000 0.325 62 Y C 1.282 177.089 175.900 -0.155 0.000 1.204 62 Y CA -2.090 55.952 58.100 -0.097 0.000 1.229 62 Y CB 1.207 39.628 38.460 -0.066 0.000 1.274 62 Y HN 0.083 nan 8.280 nan 0.000 0.493 63 K N 2.082 122.372 120.400 -0.182 0.000 2.322 63 K HA 0.194 4.514 4.320 -0.000 0.000 0.283 63 K C -0.435 176.071 176.600 -0.158 0.000 1.042 63 K CA -0.401 55.735 56.287 -0.251 0.000 0.958 63 K CB 0.355 32.566 32.500 -0.482 0.000 0.984 63 K HN 0.485 nan 8.250 nan 0.000 0.473 64 N N 1.805 120.477 118.700 -0.046 0.000 2.509 64 N HA 0.313 5.053 4.740 -0.000 0.000 0.287 64 N C -0.603 174.915 175.510 0.013 0.000 1.121 64 N CA -0.434 52.613 53.050 -0.006 0.000 0.977 64 N CB 1.780 40.252 38.487 -0.024 0.000 1.167 64 N HN 0.334 nan 8.380 nan 0.000 0.476 65 V N -1.552 118.348 119.914 -0.023 0.000 2.925 65 V HA 0.595 4.715 4.120 -0.000 0.000 0.311 65 V C -0.615 175.399 176.094 -0.133 0.000 1.104 65 V CA -0.971 61.289 62.300 -0.066 0.000 0.954 65 V CB 2.194 33.901 31.823 -0.193 0.000 1.022 65 V HN 0.501 nan 8.190 nan 0.000 0.427 66 K N 3.001 123.340 120.400 -0.103 0.000 2.413 66 K HA 0.718 5.037 4.320 -0.000 0.000 0.257 66 K C -1.359 175.150 176.600 -0.151 0.000 0.946 66 K CA -0.634 55.565 56.287 -0.146 0.000 0.823 66 K CB 1.799 34.236 32.500 -0.104 0.000 1.109 66 K HN 0.820 nan 8.250 nan 0.000 0.427 67 I N 4.109 124.504 120.570 -0.291 0.000 2.330 67 I HA 0.174 4.343 4.170 -0.000 0.000 0.286 67 I C -0.320 175.560 176.117 -0.394 0.000 1.025 67 I CA -0.440 60.580 61.300 -0.467 0.000 1.197 67 I CB 1.266 38.785 38.000 -0.803 0.000 1.358 67 I HN 0.429 nan 8.210 nan 0.000 0.467 68 E N 7.383 127.449 120.200 -0.222 0.000 2.109 68 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 68 E C -0.777 175.784 176.600 -0.065 0.000 0.954 68 E CA -0.553 55.774 56.400 -0.122 0.000 0.779 68 E CB 1.788 31.466 29.700 -0.037 0.000 1.093 68 E HN 0.496 nan 8.360 nan 0.000 0.401 69 L N 2.497 123.684 121.223 -0.060 0.000 2.399 69 L HA 0.280 4.619 4.340 -0.000 0.000 0.266 69 L C 0.906 177.842 176.870 0.110 0.000 1.114 69 L CA -0.603 54.261 54.840 0.040 0.000 0.804 69 L CB 0.729 42.828 42.059 0.067 0.000 1.146 69 L HN 0.323 nan 8.230 nan 0.000 0.451 70 K N 2.842 123.316 120.400 0.124 0.000 2.502 70 K HA 0.144 4.464 4.320 -0.000 0.000 0.244 70 K C -0.543 176.149 176.600 0.153 0.000 1.249 70 K CA -0.400 55.959 56.287 0.120 0.000 1.193 70 K CB -0.195 32.352 32.500 0.078 0.000 1.674 70 K HN 0.314 nan 8.250 nan 0.000 0.302 71 F N 3.900 123.888 119.950 0.064 0.000 2.572 71 F HA 0.057 4.584 4.527 -0.001 0.000 0.370 71 F C -1.143 174.705 175.800 0.080 0.000 1.103 71 F CA -1.191 56.862 58.000 0.089 0.000 1.286 71 F CB 0.879 39.923 39.000 0.075 0.000 1.105 71 F HN 0.353 nan 8.300 nan 0.000 0.583 72 P HA 0.032 nan 4.420 nan 0.000 0.272 72 P C 0.358 177.535 177.300 -0.205 0.000 1.408 72 P CA 0.214 62.755 63.100 -0.932 0.000 0.996 72 P CB 0.030 30.909 31.700 -1.367 0.000 1.481 73 D N 0.641 120.994 120.400 -0.078 0.000 2.183 73 D HA -0.111 4.528 4.640 -0.000 0.000 0.203 73 D C 0.242 176.556 176.300 0.023 0.000 0.969 73 D CA 0.697 54.703 54.000 0.011 0.000 0.842 73 D CB 0.350 41.145 40.800 -0.008 0.000 0.957 73 D HN 0.308 nan 8.370 nan 0.000 0.484 74 E N -0.678 119.542 120.200 0.033 0.000 2.183 74 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 74 E C -1.196 175.464 176.600 0.099 0.000 0.919 74 E CA -0.806 55.561 56.400 -0.055 0.000 0.781 74 E CB 1.078 30.782 29.700 0.007 0.000 1.140 74 E HN 0.111 nan 8.360 nan 0.000 0.402 75 F N 1.300 121.319 119.950 0.115 0.000 2.686 75 F HA 0.424 4.951 4.527 -0.000 0.000 0.311 75 F C -1.647 174.244 175.800 0.153 0.000 1.128 75 F CA -1.537 56.549 58.000 0.144 0.000 0.946 75 F CB 0.266 39.349 39.000 0.139 0.000 1.336 75 F HN 0.173 nan 8.300 nan 0.000 0.457 76 L N 2.033 123.506 121.223 0.416 0.000 2.540 76 L HA 0.128 4.467 4.340 -0.000 0.000 0.276 76 L C 1.285 178.385 176.870 0.384 0.000 1.212 76 L CA 0.717 55.769 54.840 0.354 0.000 0.893 76 L CB 0.125 42.412 42.059 0.381 0.000 1.138 76 L HN 1.027 nan 8.230 nan 0.000 0.491 77 E N 1.269 121.621 120.200 0.255 0.000 2.447 77 E HA 0.109 4.459 4.350 -0.000 0.000 0.204 77 E C -0.203 176.501 176.600 0.174 0.000 0.977 77 E CA 0.389 56.919 56.400 0.217 0.000 0.950 77 E CB 0.672 30.439 29.700 0.111 0.000 0.975 77 E HN 0.651 nan 8.360 nan 0.000 0.496 78 S N -0.817 114.991 115.700 0.181 0.000 2.558 78 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 78 S C -1.280 173.394 174.600 0.124 0.000 1.143 78 S CA -0.908 57.363 58.200 0.117 0.000 0.865 78 S CB 1.852 65.082 63.200 0.050 0.000 1.102 78 S HN -0.054 nan 8.310 nan 0.000 0.454 79 V N 2.561 122.491 119.914 0.027 0.000 2.588 79 V HA 0.916 5.036 4.120 -0.000 0.000 0.304 79 V C -0.143 175.749 176.094 -0.336 0.000 1.042 79 V CA -0.060 62.196 62.300 -0.074 0.000 0.877 79 V CB 1.488 33.389 31.823 0.130 0.000 0.996 79 V HN 1.332 nan 8.190 nan 0.000 0.425 80 S N 2.515 117.873 115.700 -0.570 0.000 2.618 80 S HA 1.037 5.507 4.470 -0.000 0.000 0.277 80 S C -0.354 173.512 174.600 -1.222 0.000 1.138 80 S CA -0.103 57.495 58.200 -1.004 0.000 0.844 80 S CB 2.431 65.256 63.200 -0.624 0.000 1.127 80 S HN 1.640 nan 8.310 nan 0.000 0.474 81 G N -0.263 107.479 108.800 -1.762 0.000 2.341 81 G HA2 0.520 4.480 3.960 -0.000 0.000 0.299 81 G HA3 0.520 4.480 3.960 -0.000 0.000 0.299 81 G C -2.623 171.861 174.900 -0.693 0.000 1.274 81 G CA -0.656 43.866 45.100 -0.963 0.000 0.853 81 G HN 0.652 nan 8.290 nan 0.000 0.493 82 Y N -0.068 120.192 120.300 -0.066 0.000 2.477 82 Y HA 0.706 5.255 4.550 -0.000 0.000 0.347 82 Y C 0.434 176.462 175.900 0.213 0.000 0.981 82 Y CA -0.313 57.858 58.100 0.118 0.000 1.033 82 Y CB 2.784 41.286 38.460 0.070 0.000 1.245 82 Y HN 0.741 nan 8.280 nan 0.000 0.455 83 T N -0.341 114.416 114.554 0.337 0.000 2.861 83 T HA 0.944 5.294 4.350 -0.000 0.000 0.287 83 T C -0.327 174.496 174.700 0.206 0.000 1.003 83 T CA -0.575 61.672 62.100 0.245 0.000 0.977 83 T CB 1.718 70.701 68.868 0.192 0.000 0.996 83 T HN 1.110 nan 8.240 nan 0.000 0.448 84 G N 2.205 111.107 108.800 0.169 0.000 2.489 84 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 84 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 84 G C -3.520 171.474 174.900 0.157 0.000 1.487 84 G CA -1.071 44.121 45.100 0.154 0.000 0.795 84 G HN 0.670 nan 8.290 nan 0.000 0.513 85 P HA 0.464 nan 4.420 nan 0.000 0.272 85 P C -1.100 176.369 177.300 0.280 0.000 1.240 85 P CA -0.211 62.996 63.100 0.178 0.000 0.791 85 P CB 0.503 32.281 31.700 0.130 0.000 0.978 86 F N 1.023 121.018 119.950 0.075 0.000 2.659 86 F HA 0.271 4.798 4.527 -0.000 0.000 0.342 86 F C 1.093 176.932 175.800 0.067 0.000 1.168 86 F CA -0.545 57.502 58.000 0.078 0.000 1.003 86 F CB 0.392 39.453 39.000 0.100 0.000 1.267 86 F HN 0.180 nan 8.300 nan 0.000 0.463 87 S N 3.485 119.149 115.700 -0.060 0.000 2.393 87 S HA -0.306 4.164 4.470 -0.000 0.000 0.234 87 S C 2.189 176.583 174.600 -0.344 0.000 1.064 87 S CA 2.044 60.146 58.200 -0.163 0.000 1.088 87 S CB -0.446 62.705 63.200 -0.081 0.000 0.939 87 S HN 0.777 nan 8.310 nan 0.000 0.448 88 A N 0.727 123.095 122.820 -0.753 0.000 2.186 88 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 88 A C 0.942 178.280 177.584 -0.409 0.000 1.159 88 A CA 0.835 52.490 52.037 -0.637 0.000 0.680 88 A CB -0.542 17.927 19.000 -0.884 0.000 0.787 88 A HN 0.435 nan 8.150 nan 0.000 0.467 89 L N -2.731 118.276 121.223 -0.359 0.000 2.431 89 L HA 0.482 4.821 4.340 -0.000 0.000 0.260 89 L C 1.654 178.483 176.870 -0.068 0.000 1.098 89 L CA -0.192 54.578 54.840 -0.117 0.000 0.800 89 L CB 1.156 43.221 42.059 0.009 0.000 1.210 89 L HN 0.138 nan 8.230 nan 0.000 0.465 90 A N -0.150 122.656 122.820 -0.024 0.000 1.984 90 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 90 A C 1.042 178.628 177.584 0.004 0.000 1.173 90 A CA 0.826 52.855 52.037 -0.013 0.000 0.673 90 A CB -0.370 18.628 19.000 -0.004 0.000 0.830 90 A HN 0.752 nan 8.150 nan 0.000 0.453 91 T N -1.810 112.756 114.554 0.020 0.000 2.897 91 T HA 0.450 4.800 4.350 -0.000 0.000 0.294 91 T C -1.411 173.315 174.700 0.043 0.000 1.004 91 T CA -1.189 60.931 62.100 0.032 0.000 1.106 91 T CB 1.529 70.420 68.868 0.038 0.000 0.949 91 T HN 0.145 nan 8.240 nan 0.000 0.520 92 P HA 0.109 nan 4.420 nan 0.000 0.251 92 P C 0.635 177.973 177.300 0.062 0.000 1.223 92 P CA -0.007 63.123 63.100 0.050 0.000 0.796 92 P CB -0.160 31.561 31.700 0.036 0.000 1.068 93 T N -0.997 113.594 114.554 0.061 0.000 2.918 93 T HA 0.292 4.642 4.350 -0.000 0.000 0.302 93 T C -2.535 172.216 174.700 0.085 0.000 1.045 93 T CA -1.568 60.568 62.100 0.061 0.000 1.114 93 T CB -0.137 68.760 68.868 0.047 0.000 0.965 93 T HN -0.104 nan 8.240 nan 0.000 0.540 94 P HA 0.315 nan 4.420 nan 0.000 0.267 94 P C -0.370 176.990 177.300 0.100 0.000 1.200 94 P CA -0.465 62.693 63.100 0.097 0.000 0.772 94 P CB 0.511 32.258 31.700 0.079 0.000 0.855 95 V N 0.187 120.176 119.914 0.124 0.000 3.160 95 V HA 0.516 4.635 4.120 -0.000 0.000 0.310 95 V C -0.606 175.561 176.094 0.122 0.000 1.181 95 V CA -1.090 61.283 62.300 0.122 0.000 1.047 95 V CB 2.047 33.964 31.823 0.156 0.000 1.068 95 V HN 0.129 nan 8.190 nan 0.000 0.441 96 V N 3.880 123.867 119.914 0.121 0.000 2.439 96 V HA 0.377 4.497 4.120 -0.000 0.000 0.271 96 V C 1.346 177.519 176.094 0.131 0.000 1.040 96 V CA -0.229 62.165 62.300 0.156 0.000 1.002 96 V CB 0.447 32.363 31.823 0.155 0.000 1.000 96 V HN 0.926 nan 8.190 nan 0.000 0.477 97 R N 2.197 122.777 120.500 0.132 0.000 2.140 97 R HA 0.220 4.560 4.340 -0.000 0.000 0.213 97 R C 0.768 177.109 176.300 0.069 0.000 1.059 97 R CA 0.382 56.507 56.100 0.041 0.000 1.000 97 R CB 0.401 30.722 30.300 0.034 0.000 0.910 97 R HN 0.610 nan 8.270 nan 0.000 0.455 98 S N -0.295 115.494 115.700 0.147 0.000 2.556 98 S HA 0.610 5.080 4.470 -0.000 0.000 0.271 98 S C -1.987 172.669 174.600 0.093 0.000 1.135 98 S CA -0.647 57.622 58.200 0.116 0.000 0.858 98 S CB 1.082 64.341 63.200 0.098 0.000 1.114 98 S HN -0.039 nan 8.310 nan 0.000 0.468 99 L N 2.427 123.670 121.223 0.033 0.000 2.431 99 L HA 0.739 5.079 4.340 -0.000 0.000 0.266 99 L C -0.692 176.045 176.870 -0.222 0.000 0.978 99 L CA 0.066 54.841 54.840 -0.108 0.000 0.822 99 L CB 2.100 44.185 42.059 0.044 0.000 1.310 99 L HN 0.809 nan 8.230 nan 0.000 0.409 100 T N 3.408 117.697 114.554 -0.443 0.000 2.921 100 T HA 0.664 5.014 4.350 -0.000 0.000 0.297 100 T C -1.154 173.300 174.700 -0.410 0.000 1.013 100 T CA -0.234 61.672 62.100 -0.324 0.000 0.990 100 T CB 0.861 69.603 68.868 -0.209 0.000 1.023 100 T HN 0.115 nan 8.240 nan 0.000 0.447 101 F N 2.117 122.147 119.950 0.134 0.000 2.507 101 F HA 0.590 5.116 4.527 -0.001 0.000 0.325 101 F C 0.525 176.457 175.800 0.220 0.000 1.116 101 F CA -0.971 57.150 58.000 0.202 0.000 0.930 101 F CB 1.766 40.923 39.000 0.262 0.000 1.146 101 F HN 0.147 nan 8.300 nan 0.000 0.447 102 K N 1.300 121.898 120.400 0.329 0.000 2.259 102 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 102 K C -0.376 176.357 176.600 0.221 0.000 0.936 102 K CA -0.914 55.505 56.287 0.220 0.000 0.810 102 K CB 2.267 34.829 32.500 0.104 0.000 1.143 102 K HN 0.719 nan 8.250 nan 0.000 0.427 103 T N -1.805 112.850 114.554 0.168 0.000 2.943 103 T HA 0.132 4.481 4.350 -0.000 0.000 0.284 103 T C 0.918 175.589 174.700 -0.049 0.000 1.015 103 T CA -0.775 61.376 62.100 0.084 0.000 1.042 103 T CB 0.952 69.881 68.868 0.102 0.000 1.055 103 T HN 0.746 nan 8.240 nan 0.000 0.500 104 N N 0.697 119.253 118.700 -0.239 0.000 2.453 104 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 104 N C 1.277 176.672 175.510 -0.191 0.000 1.041 104 N CA 0.086 52.955 53.050 -0.302 0.000 0.900 104 N CB -0.039 38.000 38.487 -0.747 0.000 0.961 104 N HN 0.331 nan 8.380 nan 0.000 0.443 105 K N -0.130 120.179 120.400 -0.151 0.000 2.458 105 K HA 0.118 4.437 4.320 -0.000 0.000 0.194 105 K C 1.037 177.606 176.600 -0.053 0.000 1.024 105 K CA 0.582 56.818 56.287 -0.086 0.000 1.108 105 K CB 0.200 32.665 32.500 -0.059 0.000 0.846 105 K HN 0.485 nan 8.250 nan 0.000 0.518 106 G N 1.861 110.633 108.800 -0.047 0.000 2.176 106 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.253 106 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.253 106 G C -0.047 174.821 174.900 -0.054 0.000 0.979 106 G CA -0.033 45.042 45.100 -0.040 0.000 0.641 106 G HN 0.326 nan 8.290 nan 0.000 0.530 107 R N 0.431 120.900 120.500 -0.052 0.000 2.441 107 R HA 0.583 4.923 4.340 -0.000 0.000 0.284 107 R C -0.350 175.863 176.300 -0.146 0.000 1.070 107 R CA 0.184 56.194 56.100 -0.149 0.000 1.047 107 R CB 0.938 31.131 30.300 -0.179 0.000 1.016 107 R HN 0.130 nan 8.270 nan 0.000 0.477 108 T N 3.026 117.413 114.554 -0.279 0.000 2.812 108 T HA 0.384 4.733 4.350 -0.000 0.000 0.282 108 T C -0.930 173.564 174.700 -0.344 0.000 0.990 108 T CA -0.504 61.498 62.100 -0.162 0.000 0.960 108 T CB 0.559 69.358 68.868 -0.115 0.000 0.948 108 T HN 0.248 nan 8.240 nan 0.000 0.438 109 F N 2.985 122.974 119.950 0.065 0.000 2.313 109 F HA 0.534 5.060 4.527 -0.000 0.000 0.369 109 F C 1.414 177.054 175.800 -0.266 0.000 1.109 109 F CA -0.045 58.003 58.000 0.079 0.000 1.132 109 F CB 0.467 39.652 39.000 0.308 0.000 1.291 109 F HN 0.957 nan 8.300 nan 0.000 0.496 110 G N 4.108 112.686 108.800 -0.370 0.000 2.582 110 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.288 110 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.288 110 G C -3.042 171.560 174.900 -0.497 0.000 1.247 110 G CA -0.280 44.369 45.100 -0.751 0.000 0.972 110 G HN 0.660 nan 8.290 nan 0.000 0.557 111 P HA 0.282 nan 4.420 nan 0.000 0.382 111 P C -2.171 174.819 177.300 -0.517 0.000 1.950 111 P CA -0.690 62.169 63.100 -0.402 0.000 1.481 111 P CB 0.075 31.638 31.700 -0.228 0.000 2.307 112 Y N 2.296 122.451 120.300 -0.242 0.000 2.328 112 Y HA 0.722 5.272 4.550 -0.000 0.000 0.337 112 Y C 1.514 177.268 175.900 -0.244 0.000 1.008 112 Y CA 0.974 58.736 58.100 -0.563 0.000 1.129 112 Y CB 1.536 39.598 38.460 -0.664 0.000 1.185 112 Y HN 0.917 nan 8.280 nan 0.000 0.476 113 G N 2.504 111.339 108.800 0.060 0.000 2.610 113 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.304 113 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.304 113 G C -1.525 173.372 174.900 -0.005 0.000 1.309 113 G CA -1.155 44.010 45.100 0.109 0.000 0.906 113 G HN 0.482 nan 8.290 nan 0.000 0.521 114 D N 0.979 121.345 120.400 -0.057 0.000 2.295 114 D HA 0.428 5.068 4.640 -0.000 0.000 0.248 114 D C 0.636 176.827 176.300 -0.182 0.000 1.154 114 D CA 0.077 54.013 54.000 -0.106 0.000 0.857 114 D CB 1.230 41.970 40.800 -0.101 0.000 1.117 114 D HN 0.433 nan 8.370 nan 0.000 0.468 115 E N 2.231 122.246 120.200 -0.308 0.000 2.346 115 E HA 0.030 4.379 4.350 -0.000 0.000 0.317 115 E C -0.428 175.659 176.600 -0.854 0.000 1.404 115 E CA 0.070 56.037 56.400 -0.722 0.000 1.534 115 E CB 0.182 29.526 29.700 -0.592 0.000 1.309 115 E HN 0.385 nan 8.360 nan 0.000 0.499 116 E N 0.657 120.566 120.200 -0.484 0.000 2.256 116 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 116 E C -0.075 176.579 176.600 0.091 0.000 0.877 116 E CA -0.350 55.937 56.400 -0.188 0.000 0.757 116 E CB 1.368 31.020 29.700 -0.080 0.000 1.183 116 E HN 0.403 nan 8.360 nan 0.000 0.418 117 G N 2.104 111.025 108.800 0.202 0.000 2.341 117 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.196 117 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.196 117 G C -0.861 174.245 174.900 0.343 0.000 1.231 117 G CA -0.403 44.858 45.100 0.267 0.000 1.155 117 G HN 0.506 nan 8.290 nan 0.000 0.529 118 T N 1.006 115.717 114.554 0.263 0.000 2.767 118 T HA 0.525 4.875 4.350 -0.000 0.000 0.288 118 T C -0.451 174.306 174.700 0.095 0.000 0.963 118 T CA 0.021 62.232 62.100 0.186 0.000 1.019 118 T CB 1.339 70.293 68.868 0.144 0.000 0.923 118 T HN 0.652 nan 8.240 nan 0.000 0.468 119 Y N 4.628 124.777 120.300 -0.252 0.000 2.336 119 Y HA 0.490 5.040 4.550 -0.000 0.000 0.331 119 Y C -0.517 175.221 175.900 -0.269 0.000 1.211 119 Y CA -1.483 56.244 58.100 -0.623 0.000 1.346 119 Y CB 0.299 38.370 38.460 -0.648 0.000 1.271 119 Y HN 0.616 nan 8.280 nan 0.000 0.538 120 F N 3.767 123.088 119.950 -1.048 0.000 2.578 120 F HA 0.607 5.134 4.527 -0.000 0.000 0.311 120 F C -1.745 173.242 175.800 -1.356 0.000 1.094 120 F CA -1.208 56.173 58.000 -1.032 0.000 0.923 120 F CB 1.572 39.927 39.000 -1.076 0.000 1.230 120 F HN 0.434 nan 8.300 nan 0.000 0.450 121 N N 3.247 121.418 118.700 -0.882 0.000 2.478 121 N HA 0.464 5.203 4.740 -0.000 0.000 0.291 121 N C -2.479 172.807 175.510 -0.373 0.000 1.090 121 N CA -0.503 52.115 53.050 -0.719 0.000 0.911 121 N CB 1.939 40.073 38.487 -0.589 0.000 1.546 121 N HN 0.924 nan 8.380 nan 0.000 0.500 122 L N 5.169 126.209 121.223 -0.305 0.000 2.356 122 L HA 0.695 5.035 4.340 -0.000 0.000 0.264 122 L C -2.646 174.206 176.870 -0.031 0.000 1.029 122 L CA -1.690 53.081 54.840 -0.115 0.000 0.897 122 L CB 1.103 43.120 42.059 -0.071 0.000 1.256 122 L HN 0.454 nan 8.230 nan 0.000 0.444 123 P HA 0.384 nan 4.420 nan 0.000 0.286 123 P C -0.844 176.492 177.300 0.061 0.000 1.269 123 P CA 0.004 63.120 63.100 0.027 0.000 0.787 123 P CB 1.012 32.724 31.700 0.019 0.000 0.920 124 I N 2.668 123.292 120.570 0.089 0.000 2.355 124 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 124 I C 1.359 177.542 176.117 0.109 0.000 0.999 124 I CA -0.204 61.159 61.300 0.105 0.000 1.163 124 I CB 1.707 39.789 38.000 0.137 0.000 1.316 124 I HN 0.391 nan 8.210 nan 0.000 0.454 125 E N 3.653 123.904 120.200 0.085 0.000 2.140 125 E HA -0.000 4.350 4.350 -0.000 0.000 0.191 125 E C 0.122 176.774 176.600 0.086 0.000 0.973 125 E CA 0.563 57.012 56.400 0.080 0.000 0.829 125 E CB 0.446 30.180 29.700 0.058 0.000 0.781 125 E HN 0.563 nan 8.360 nan 0.000 0.466 126 N N -0.954 117.787 118.700 0.070 0.000 2.369 126 N HA 0.420 5.160 4.740 -0.000 0.000 0.287 126 N C -1.069 174.458 175.510 0.028 0.000 1.067 126 N CA 0.508 53.587 53.050 0.049 0.000 0.888 126 N CB 2.003 40.510 38.487 0.033 0.000 1.616 126 N HN 0.196 nan 8.380 nan 0.000 0.482 127 G N 0.641 109.436 108.800 -0.008 0.000 2.355 127 G HA2 0.242 4.201 3.960 -0.000 0.000 0.619 127 G HA3 0.242 4.201 3.960 -0.000 0.000 0.619 127 G C -2.508 172.355 174.900 -0.062 0.000 1.337 127 G CA -0.918 44.165 45.100 -0.028 0.000 0.993 127 G HN 0.485 nan 8.290 nan 0.000 0.599 128 L N 0.015 121.207 121.223 -0.053 0.000 2.431 128 L HA 0.644 4.983 4.340 -0.000 0.000 0.266 128 L C 0.497 177.386 176.870 0.032 0.000 0.978 128 L CA -0.917 53.894 54.840 -0.049 0.000 0.822 128 L CB 1.752 43.745 42.059 -0.109 0.000 1.310 128 L HN 0.674 nan 8.230 nan 0.000 0.409 129 I N 2.767 123.385 120.570 0.080 0.000 2.533 129 I HA 0.111 4.281 4.170 -0.000 0.000 0.284 129 I C 0.753 176.921 176.117 0.085 0.000 1.109 129 I CA 0.222 61.551 61.300 0.048 0.000 1.412 129 I CB 1.135 39.151 38.000 0.026 0.000 1.396 129 I HN 0.299 nan 8.210 nan 0.000 0.543 130 V N 5.488 125.450 119.914 0.080 0.000 3.330 130 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 130 V C 0.346 176.561 176.094 0.201 0.000 1.481 130 V CA 0.423 62.810 62.300 0.144 0.000 1.068 130 V CB 0.641 32.505 31.823 0.068 0.000 0.935 130 V HN 0.953 nan 8.190 nan 0.000 0.453 131 G N -0.638 108.288 108.800 0.210 0.000 2.411 131 G HA2 0.463 4.423 3.960 -0.000 0.000 0.295 131 G HA3 0.463 4.423 3.960 -0.000 0.000 0.295 131 G C -1.822 173.220 174.900 0.235 0.000 1.542 131 G CA -0.495 44.825 45.100 0.367 0.000 0.814 131 G HN -0.079 nan 8.290 nan 0.000 0.557 132 F N 0.338 120.680 119.950 0.653 0.000 2.579 132 F HA 0.827 5.354 4.527 -0.000 0.000 0.324 132 F C 0.434 176.438 175.800 0.339 0.000 1.058 132 F CA -0.707 57.588 58.000 0.491 0.000 0.944 132 F CB 2.915 42.364 39.000 0.748 0.000 1.245 132 F HN 0.474 nan 8.300 nan 0.000 0.477 133 K N 0.775 121.227 120.400 0.087 0.000 2.477 133 K HA 0.835 5.155 4.320 -0.000 0.000 0.255 133 K C -0.861 175.141 176.600 -0.997 0.000 0.952 133 K CA -0.611 55.415 56.287 -0.435 0.000 0.826 133 K CB 2.509 34.757 32.500 -0.420 0.000 1.331 133 K HN 0.870 nan 8.250 nan 0.000 0.437 134 G N 1.659 109.445 108.800 -1.690 0.000 2.341 134 G HA2 0.341 4.301 3.960 -0.000 0.000 0.299 134 G HA3 0.341 4.301 3.960 -0.000 0.000 0.299 134 G C -1.842 172.244 174.900 -1.356 0.000 1.274 134 G CA -0.905 43.344 45.100 -1.419 0.000 0.853 134 G HN 0.498 nan 8.290 nan 0.000 0.493 135 R N -0.546 119.593 120.500 -0.601 0.000 2.621 135 R HA 0.706 5.046 4.340 -0.000 0.000 0.284 135 R C -1.475 174.944 176.300 0.199 0.000 0.998 135 R CA -0.682 55.301 56.100 -0.195 0.000 0.895 135 R CB 2.449 32.671 30.300 -0.130 0.000 1.195 135 R HN 0.476 nan 8.270 nan 0.000 0.450 136 T N 0.863 115.640 114.554 0.371 0.000 2.881 136 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 136 T C 0.035 174.860 174.700 0.209 0.000 1.000 136 T CA -0.571 61.727 62.100 0.330 0.000 0.978 136 T CB 2.040 71.142 68.868 0.389 0.000 0.997 136 T HN 0.776 nan 8.240 nan 0.000 0.443 137 G N 1.201 110.092 108.800 0.151 0.000 2.851 137 G HA2 0.240 4.199 3.960 -0.000 0.000 0.208 137 G HA3 0.240 4.199 3.960 -0.000 0.000 0.208 137 G C 0.315 175.269 174.900 0.089 0.000 1.894 137 G CA -0.056 45.109 45.100 0.109 0.000 0.732 137 G HN 0.551 nan 8.290 nan 0.000 0.802 138 D N -0.172 120.275 120.400 0.078 0.000 2.271 138 D HA 0.155 4.795 4.640 -0.000 0.000 0.206 138 D C 0.948 177.276 176.300 0.047 0.000 0.967 138 D CA 0.509 54.538 54.000 0.048 0.000 0.867 138 D CB 0.374 41.200 40.800 0.043 0.000 0.960 138 D HN 0.230 nan 8.370 nan 0.000 0.509 139 L N -2.188 119.095 121.223 0.101 0.000 2.170 139 L HA 0.550 4.889 4.340 -0.000 0.000 0.247 139 L C -0.896 176.074 176.870 0.166 0.000 1.078 139 L CA -1.469 53.449 54.840 0.131 0.000 0.936 139 L CB 0.018 42.165 42.059 0.145 0.000 1.528 139 L HN -0.266 nan 8.230 nan 0.000 0.455 140 L N 1.304 122.640 121.223 0.188 0.000 2.295 140 L HA 0.377 4.717 4.340 -0.000 0.000 0.288 140 L C 0.228 177.181 176.870 0.139 0.000 1.079 140 L CA 0.783 55.737 54.840 0.190 0.000 0.830 140 L CB -0.334 41.839 42.059 0.190 0.000 1.200 140 L HN 0.736 nan 8.230 nan 0.000 0.438 141 D N 3.193 123.663 120.400 0.115 0.000 2.162 141 D HA 0.243 4.882 4.640 -0.000 0.000 0.203 141 D C 0.201 176.511 176.300 0.017 0.000 0.967 141 D CA 1.370 55.412 54.000 0.071 0.000 0.840 141 D CB 0.282 41.114 40.800 0.054 0.000 0.972 141 D HN 0.641 nan 8.370 nan 0.000 0.482 142 A N -0.475 122.323 122.820 -0.037 0.000 2.606 142 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 142 A C -1.859 175.617 177.584 -0.179 0.000 1.082 142 A CA -0.498 51.471 52.037 -0.113 0.000 0.685 142 A CB 1.416 20.315 19.000 -0.167 0.000 1.284 142 A HN 0.029 nan 8.150 nan 0.000 0.408 143 I N -0.079 120.386 120.570 -0.176 0.000 2.656 143 I HA 0.781 4.950 4.170 -0.000 0.000 0.292 143 I C 0.099 176.165 176.117 -0.084 0.000 1.144 143 I CA 0.141 61.348 61.300 -0.156 0.000 1.038 143 I CB 2.178 40.135 38.000 -0.072 0.000 1.244 143 I HN 1.156 nan 8.210 nan 0.000 0.420 144 G N 6.109 114.852 108.800 -0.093 0.000 2.694 144 G HA2 0.771 4.731 3.960 -0.000 0.000 0.290 144 G HA3 0.771 4.731 3.960 -0.000 0.000 0.290 144 G C -1.910 172.967 174.900 -0.037 0.000 1.386 144 G CA -0.527 44.500 45.100 -0.121 0.000 0.872 144 G HN 0.503 nan 8.290 nan 0.000 0.475 145 I N -0.056 120.444 120.570 -0.116 0.000 2.730 145 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 145 I C -0.877 175.087 176.117 -0.254 0.000 1.089 145 I CA -0.793 60.401 61.300 -0.176 0.000 1.041 145 I CB 2.548 40.545 38.000 -0.005 0.000 1.235 145 I HN 0.371 nan 8.210 nan 0.000 0.423 146 H N 6.326 125.347 119.070 -0.082 0.000 2.457 146 H HA 0.671 5.226 4.556 -0.000 0.000 0.335 146 H C -0.905 174.393 175.328 -0.051 0.000 1.115 146 H CA -0.412 55.600 56.048 -0.059 0.000 1.219 146 H CB 1.748 31.478 29.762 -0.054 0.000 1.471 146 H HN 0.384 nan 8.280 nan 0.000 0.491 147 M N 1.245 120.901 119.600 0.093 0.000 2.572 147 M HA 0.469 4.949 4.480 -0.000 0.000 0.299 147 M C -0.363 175.949 176.300 0.021 0.000 1.205 147 M CA -0.541 54.787 55.300 0.046 0.000 0.876 147 M CB 2.504 35.129 32.600 0.041 0.000 1.728 147 M HN 0.396 nan 8.290 nan 0.000 0.458 148 S N 0.661 116.364 115.700 0.006 0.000 2.671 148 S HA 0.723 5.193 4.470 -0.000 0.000 0.277 148 S C -1.056 173.530 174.600 -0.023 0.000 1.165 148 S CA -0.819 57.374 58.200 -0.013 0.000 0.822 148 S CB 1.794 64.982 63.200 -0.021 0.000 1.150 148 S HN 0.574 nan 8.310 nan 0.000 0.479 149 L N 0.000 121.206 121.223 -0.028 0.000 2.949 149 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 149 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 149 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 149 L HN 0.000 nan 8.230 nan 0.000 0.502