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 3bmz_1_A DATA FIRST_RESID 5 DATA SEQUENCE EPPLLPARWS SAYVSYWSPM LPDDQLTSGY CWFDYERDIC RIDGLFNPWS DATA SEQUENCE ERDTGYRLWM SEVGNAASGR TWKQKVAYGR ERTALGEQLC ERPLDDETGP DATA SEQUENCE FAELFLPRDV LRRLGARHIG RRVVLGREAD GWRYQRPGKG PSTLYLDAAS DATA SEQUENCE GTPLRMVTGD EASRASLRDF PNVSEAEIPD AVFAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.573 176.600 -0.044 0.000 1.382 5 E CA 0.000 56.444 56.400 0.073 0.000 0.976 5 E CB 0.000 29.709 29.700 0.014 0.000 0.812 6 P HA 0.470 nan 4.420 nan 0.000 0.276 6 P C -2.438 174.515 177.300 -0.579 0.000 1.230 6 P CA -1.173 61.426 63.100 -0.835 0.000 0.776 6 P CB 0.521 31.817 31.700 -0.673 0.000 0.888 7 P HA 0.233 nan 4.420 nan 0.000 0.278 7 P C -0.471 176.610 177.300 -0.364 0.000 1.258 7 P CA -0.423 62.451 63.100 -0.377 0.000 0.811 7 P CB 0.997 32.524 31.700 -0.287 0.000 1.063 8 L N 0.721 121.792 121.223 -0.252 0.000 2.436 8 L HA 0.172 4.513 4.340 0.002 0.000 0.265 8 L C 0.924 177.663 176.870 -0.219 0.000 1.168 8 L CA -0.888 53.809 54.840 -0.238 0.000 0.815 8 L CB -0.082 41.872 42.059 -0.175 0.000 1.109 8 L HN 0.223 nan 8.230 nan 0.000 0.462 9 L N 3.411 124.492 121.223 -0.238 0.000 2.474 9 L HA 0.214 4.555 4.340 0.002 0.000 0.259 9 L C -1.830 175.017 176.870 -0.038 0.000 1.232 9 L CA -1.145 53.586 54.840 -0.180 0.000 0.821 9 L CB -0.667 41.292 42.059 -0.165 0.000 1.108 9 L HN 0.399 nan 8.230 nan 0.000 0.495 10 P HA -0.015 nan 4.420 nan 0.000 0.268 10 P C -0.205 177.310 177.300 0.358 0.000 1.208 10 P CA -0.057 63.129 63.100 0.144 0.000 0.777 10 P CB 0.435 32.212 31.700 0.128 0.000 0.875 11 A N 3.015 126.003 122.820 0.279 0.000 2.019 11 A HA -0.141 4.180 4.320 0.002 0.000 0.219 11 A C 1.223 179.036 177.584 0.382 0.000 1.164 11 A CA 1.345 53.584 52.037 0.337 0.000 0.644 11 A CB -0.426 18.689 19.000 0.191 0.000 0.805 11 A HN 0.629 nan 8.150 nan 0.000 0.449 12 R N -0.898 119.793 120.500 0.318 0.000 2.566 12 R HA 0.441 4.782 4.340 0.002 0.000 0.271 12 R C -2.091 174.419 176.300 0.350 0.000 1.071 12 R CA -0.705 55.529 56.100 0.223 0.000 0.915 12 R CB 1.098 31.499 30.300 0.169 0.000 1.228 12 R HN 0.614 nan 8.270 nan 0.000 0.449 13 W N 1.187 122.540 121.300 0.088 0.000 3.248 13 W HA 0.661 5.322 4.660 0.002 0.000 0.311 13 W C -2.002 174.588 176.519 0.117 0.000 1.258 13 W CA -0.850 56.543 57.345 0.080 0.000 1.191 13 W CB 1.278 30.747 29.460 0.015 0.000 1.389 13 W HN 0.467 nan 8.180 nan 0.000 0.561 14 S N 1.485 117.290 115.700 0.175 0.000 2.564 14 S HA 0.756 5.227 4.470 0.002 0.000 0.274 14 S C -1.222 173.310 174.600 -0.113 0.000 1.124 14 S CA -0.651 57.472 58.200 -0.129 0.000 0.869 14 S CB 2.257 65.423 63.200 -0.056 0.000 1.105 14 S HN 0.638 nan 8.310 nan 0.000 0.472 15 S N 0.303 115.648 115.700 -0.591 0.000 2.565 15 S HA 0.687 5.158 4.470 0.002 0.000 0.274 15 S C -0.988 173.049 174.600 -0.937 0.000 1.144 15 S CA -0.336 57.616 58.200 -0.413 0.000 0.849 15 S CB 0.922 64.234 63.200 0.186 0.000 1.103 15 S HN 1.212 nan 8.310 nan 0.000 0.455 16 A N 1.973 124.548 122.820 -0.409 0.000 2.448 16 A HA 0.613 4.934 4.320 0.002 0.000 0.239 16 A C -0.594 177.020 177.584 0.050 0.000 1.080 16 A CA 0.286 52.230 52.037 -0.154 0.000 0.779 16 A CB -0.270 18.757 19.000 0.045 0.000 1.026 16 A HN 1.458 nan 8.150 nan 0.000 0.499 17 Y N -1.538 118.760 120.300 -0.003 0.000 2.545 17 Y HA 0.702 5.253 4.550 0.002 0.000 0.348 17 Y C -1.035 174.833 175.900 -0.054 0.000 1.002 17 Y CA -1.630 56.444 58.100 -0.043 0.000 1.039 17 Y CB 1.108 39.562 38.460 -0.010 0.000 1.271 17 Y HN 0.383 nan 8.280 nan 0.000 0.467 18 V N 2.500 122.445 119.914 0.051 0.000 2.531 18 V HA 0.577 4.698 4.120 0.002 0.000 0.301 18 V C -0.680 175.545 176.094 0.219 0.000 1.034 18 V CA -0.576 61.772 62.300 0.079 0.000 0.865 18 V CB 1.411 33.258 31.823 0.040 0.000 0.995 18 V HN 0.877 nan 8.190 nan 0.000 0.424 19 S N 4.445 120.306 115.700 0.269 0.000 2.502 19 S HA 0.903 5.374 4.470 0.002 0.000 0.304 19 S C -1.051 173.682 174.600 0.222 0.000 1.097 19 S CA -0.381 57.902 58.200 0.139 0.000 1.045 19 S CB 0.943 64.229 63.200 0.144 0.000 1.019 19 S HN 0.804 nan 8.310 nan 0.000 0.481 20 Y N 1.490 121.679 120.300 -0.184 0.000 3.008 20 Y HA 0.863 5.414 4.550 0.002 0.000 0.306 20 Y C -2.074 173.584 175.900 -0.404 0.000 1.643 20 Y CA -1.793 56.255 58.100 -0.087 0.000 1.087 20 Y CB 0.404 38.874 38.460 0.016 0.000 1.760 20 Y HN 0.569 nan 8.280 nan 0.000 0.438 21 W N 0.019 121.384 121.300 0.108 0.000 3.033 21 W HA 0.689 5.350 4.660 0.002 0.000 0.336 21 W C -0.904 175.650 176.519 0.057 0.000 1.173 21 W CA -0.832 56.520 57.345 0.012 0.000 1.185 21 W CB 2.384 31.870 29.460 0.044 0.000 1.425 21 W HN 0.540 nan 8.180 nan 0.000 0.536 22 S N 3.809 119.652 115.700 0.238 0.000 2.659 22 S HA 0.575 5.046 4.470 0.002 0.000 0.312 22 S C -2.455 172.247 174.600 0.170 0.000 1.114 22 S CA -1.669 56.630 58.200 0.166 0.000 1.063 22 S CB 0.772 64.015 63.200 0.071 0.000 0.996 22 S HN 0.161 nan 8.310 nan 0.000 0.478 23 P HA 0.259 nan 4.420 nan 0.000 0.276 23 P C -0.589 176.813 177.300 0.170 0.000 1.261 23 P CA -0.685 62.492 63.100 0.128 0.000 0.800 23 P CB 0.496 32.242 31.700 0.078 0.000 1.066 24 M N 1.265 120.957 119.600 0.153 0.000 2.135 24 M HA 0.247 4.728 4.480 0.002 0.000 0.345 24 M C 0.235 176.576 176.300 0.067 0.000 1.340 24 M CA -0.074 55.315 55.300 0.148 0.000 1.162 24 M CB -0.816 31.870 32.600 0.144 0.000 1.570 24 M HN 0.262 nan 8.290 nan 0.000 0.454 25 L N 5.274 126.509 121.223 0.021 0.000 2.456 25 L HA 0.225 4.566 4.340 0.002 0.000 0.257 25 L C -1.030 175.828 176.870 -0.021 0.000 1.162 25 L CA -1.671 53.157 54.840 -0.021 0.000 0.808 25 L CB 0.015 42.031 42.059 -0.072 0.000 1.136 25 L HN 0.402 nan 8.230 nan 0.000 0.466 26 P HA -0.178 nan 4.420 nan 0.000 0.216 26 P C 0.438 177.729 177.300 -0.015 0.000 1.154 26 P CA 1.324 64.416 63.100 -0.013 0.000 0.865 26 P CB 0.158 31.848 31.700 -0.017 0.000 0.789 27 D N -1.656 118.720 120.400 -0.041 0.000 2.339 27 D HA 0.008 4.650 4.640 0.002 0.000 0.217 27 D C 0.029 176.304 176.300 -0.043 0.000 1.050 27 D CA 0.434 54.410 54.000 -0.040 0.000 0.856 27 D CB -0.397 40.364 40.800 -0.064 0.000 0.922 27 D HN 0.179 nan 8.370 nan 0.000 0.518 28 D N 1.626 121.990 120.400 -0.061 0.000 2.414 28 D HA 0.081 4.722 4.640 0.002 0.000 0.242 28 D C 0.673 177.033 176.300 0.100 0.000 1.129 28 D CA 0.350 54.321 54.000 -0.048 0.000 0.885 28 D CB 0.894 41.666 40.800 -0.047 0.000 1.198 28 D HN -0.079 nan 8.370 nan 0.000 0.437 29 Q N 0.958 120.875 119.800 0.196 0.000 2.306 29 Q HA 0.433 4.774 4.340 0.002 0.000 0.265 29 Q C -0.603 175.567 176.000 0.283 0.000 1.022 29 Q CA -1.026 54.905 55.803 0.214 0.000 0.853 29 Q CB 2.404 31.267 28.738 0.208 0.000 1.327 29 Q HN 0.305 nan 8.270 nan 0.000 0.449 30 L N 2.122 123.460 121.223 0.193 0.000 2.257 30 L HA 0.496 4.838 4.340 0.002 0.000 0.290 30 L C -0.470 176.477 176.870 0.130 0.000 1.044 30 L CA 0.246 55.184 54.840 0.165 0.000 0.810 30 L CB 1.021 43.114 42.059 0.057 0.000 1.193 30 L HN 0.754 nan 8.230 nan 0.000 0.425 31 T N 0.932 115.576 114.554 0.150 0.000 2.887 31 T HA 0.790 5.141 4.350 0.002 0.000 0.292 31 T C -0.440 174.284 174.700 0.040 0.000 1.087 31 T CA -0.763 61.403 62.100 0.110 0.000 1.009 31 T CB 1.659 70.626 68.868 0.165 0.000 1.203 31 T HN 0.569 nan 8.240 nan 0.000 0.518 32 S N -1.253 114.408 115.700 -0.065 0.000 2.627 32 S HA 0.953 5.424 4.470 0.002 0.000 0.283 32 S C -0.239 174.070 174.600 -0.486 0.000 1.127 32 S CA 0.138 58.158 58.200 -0.300 0.000 0.863 32 S CB 1.307 64.398 63.200 -0.181 0.000 1.121 32 S HN 1.524 nan 8.310 nan 0.000 0.479 33 G N 0.631 108.841 108.800 -0.983 0.000 2.500 33 G HA2 0.513 4.474 3.960 0.002 0.000 0.299 33 G HA3 0.513 4.474 3.960 0.002 0.000 0.299 33 G C -2.391 172.266 174.900 -0.404 0.000 1.242 33 G CA -0.357 44.378 45.100 -0.608 0.000 0.859 33 G HN 0.663 nan 8.290 nan 0.000 0.481 34 Y N -0.528 119.716 120.300 -0.094 0.000 2.534 34 Y HA 0.571 5.122 4.550 0.002 0.000 0.345 34 Y C 0.033 175.915 175.900 -0.030 0.000 1.031 34 Y CA -0.804 57.218 58.100 -0.131 0.000 1.022 34 Y CB 2.121 40.368 38.460 -0.355 0.000 1.292 34 Y HN 1.078 nan 8.280 nan 0.000 0.459 35 C N 2.185 121.161 119.300 -0.540 0.000 3.090 35 C HA 0.750 5.212 4.460 0.002 0.000 0.305 35 C C -1.819 172.864 174.990 -0.512 0.000 1.292 35 C CA -0.943 57.931 59.018 -0.239 0.000 1.482 35 C CB 1.589 29.348 27.740 0.031 0.000 1.897 35 C HN 0.871 nan 8.230 nan 0.000 0.469 36 W N 1.113 122.250 121.300 -0.272 0.000 2.998 36 W HA 0.616 5.277 4.660 0.002 0.000 0.335 36 W C -1.843 174.338 176.519 -0.564 0.000 1.110 36 W CA -0.633 56.550 57.345 -0.270 0.000 1.230 36 W CB 2.145 31.537 29.460 -0.114 0.000 1.405 36 W HN 0.619 nan 8.180 nan 0.000 0.493 37 F N 2.133 121.853 119.950 -0.384 0.000 2.536 37 F HA 0.189 4.717 4.527 0.002 0.000 0.322 37 F C -0.061 175.415 175.800 -0.539 0.000 1.144 37 F CA -0.589 57.038 58.000 -0.622 0.000 0.924 37 F CB 1.566 39.839 39.000 -1.212 0.000 1.181 37 F HN 0.015 nan 8.300 nan 0.000 0.438 38 D N 3.043 123.249 120.400 -0.324 0.000 2.454 38 D HA 0.172 4.813 4.640 0.002 0.000 0.247 38 D C 0.016 176.186 176.300 -0.216 0.000 1.129 38 D CA -0.274 53.595 54.000 -0.218 0.000 0.877 38 D CB 0.665 41.404 40.800 -0.101 0.000 1.082 38 D HN 0.384 nan 8.370 nan 0.000 0.537 39 Y N 1.447 121.794 120.300 0.079 0.000 2.457 39 Y HA 0.001 4.552 4.550 0.002 0.000 0.292 39 Y C 2.138 178.048 175.900 0.017 0.000 1.125 39 Y CA 0.410 58.546 58.100 0.059 0.000 1.254 39 Y CB 0.212 38.728 38.460 0.093 0.000 1.012 39 Y HN 0.384 nan 8.280 nan 0.000 0.555 40 E N 0.294 120.579 120.200 0.141 0.000 2.072 40 E HA -0.102 4.249 4.350 0.002 0.000 0.190 40 E C 2.109 178.720 176.600 0.018 0.000 0.982 40 E CA 0.786 57.231 56.400 0.076 0.000 0.803 40 E CB -0.186 29.555 29.700 0.067 0.000 0.755 40 E HN 0.480 nan 8.360 nan 0.000 0.453 41 R N 0.570 121.049 120.500 -0.035 0.000 2.148 41 R HA -0.077 4.264 4.340 0.002 0.000 0.223 41 R C 0.110 176.341 176.300 -0.116 0.000 1.088 41 R CA 0.741 56.779 56.100 -0.103 0.000 0.985 41 R CB -0.022 30.149 30.300 -0.214 0.000 0.880 41 R HN 0.005 nan 8.270 nan 0.000 0.451 42 D N -0.096 120.257 120.400 -0.078 0.000 2.737 42 D HA -0.158 4.483 4.640 0.002 0.000 0.243 42 D C -1.046 175.186 176.300 -0.113 0.000 1.109 42 D CA 0.675 54.661 54.000 -0.023 0.000 0.702 42 D CB -1.049 39.756 40.800 0.009 0.000 1.068 42 D HN 0.293 nan 8.370 nan 0.000 0.432 43 I N -0.166 120.233 120.570 -0.286 0.000 2.913 43 I HA 0.628 4.799 4.170 0.002 0.000 0.302 43 I C -0.706 175.076 176.117 -0.559 0.000 1.246 43 I CA -0.493 60.526 61.300 -0.469 0.000 1.010 43 I CB 1.651 39.185 38.000 -0.778 0.000 1.259 43 I HN 0.425 nan 8.210 nan 0.000 0.434 44 C N 4.507 123.574 119.300 -0.389 0.000 3.171 44 C HA 0.889 5.350 4.460 0.002 0.000 0.308 44 C C -0.918 174.038 174.990 -0.057 0.000 1.334 44 C CA -0.823 57.977 59.018 -0.363 0.000 1.473 44 C CB 1.870 29.211 27.740 -0.664 0.000 1.866 44 C HN 1.036 nan 8.230 nan 0.000 0.465 45 R N 1.043 121.557 120.500 0.023 0.000 2.584 45 R HA 0.835 5.176 4.340 0.002 0.000 0.276 45 R C -2.069 174.371 176.300 0.233 0.000 1.046 45 R CA -0.614 55.593 56.100 0.178 0.000 0.906 45 R CB 1.464 31.860 30.300 0.161 0.000 1.215 45 R HN 0.931 nan 8.270 nan 0.000 0.449 46 I N 3.023 123.714 120.570 0.202 0.000 2.534 46 I HA 0.312 4.483 4.170 0.002 0.000 0.288 46 I C -1.329 174.903 176.117 0.191 0.000 1.077 46 I CA -0.888 60.519 61.300 0.179 0.000 1.051 46 I CB 2.385 40.362 38.000 -0.038 0.000 1.234 46 I HN 0.534 nan 8.210 nan 0.000 0.425 47 D N 4.641 125.240 120.400 0.332 0.000 2.492 47 D HA 0.783 5.424 4.640 0.002 0.000 0.248 47 D C -0.081 176.381 176.300 0.270 0.000 1.101 47 D CA 0.046 54.198 54.000 0.255 0.000 0.840 47 D CB 2.243 43.349 40.800 0.510 0.000 1.209 47 D HN 0.827 nan 8.370 nan 0.000 0.524 48 G N 0.550 109.370 108.800 0.033 0.000 2.316 48 G HA2 0.242 4.203 3.960 0.002 0.000 0.296 48 G HA3 0.242 4.203 3.960 0.002 0.000 0.296 48 G C -1.342 173.583 174.900 0.041 0.000 1.399 48 G CA -1.045 44.163 45.100 0.179 0.000 0.833 48 G HN 0.396 nan 8.290 nan 0.000 0.565 49 L N 0.710 122.068 121.223 0.225 0.000 2.540 49 L HA 0.209 4.550 4.340 0.002 0.000 0.276 49 L C 0.462 177.436 176.870 0.173 0.000 1.212 49 L CA -0.286 54.678 54.840 0.206 0.000 0.893 49 L CB 0.280 42.465 42.059 0.210 0.000 1.138 49 L HN 0.495 nan 8.230 nan 0.000 0.491 50 F N 4.630 124.578 119.950 -0.003 0.000 2.538 50 F HA 0.101 4.629 4.527 0.002 0.000 0.371 50 F C 0.500 176.415 175.800 0.191 0.000 1.087 50 F CA 0.264 58.283 58.000 0.032 0.000 1.250 50 F CB 0.249 39.195 39.000 -0.089 0.000 1.110 50 F HN 0.452 nan 8.300 nan 0.000 0.570 51 N N 7.155 125.918 118.700 0.105 0.000 2.500 51 N HA 0.382 5.123 4.740 0.002 0.000 0.291 51 N C -3.077 172.589 175.510 0.260 0.000 1.092 51 N CA -1.704 51.525 53.050 0.299 0.000 0.890 51 N CB 1.851 40.488 38.487 0.251 0.000 1.466 51 N HN 0.242 nan 8.380 nan 0.000 0.507 52 P HA 0.369 nan 4.420 nan 0.000 0.288 52 P C -0.989 176.686 177.300 0.625 0.000 1.267 52 P CA -0.504 62.894 63.100 0.496 0.000 0.815 52 P CB 1.183 33.061 31.700 0.298 0.000 0.989 53 W N 2.414 123.858 121.300 0.239 0.000 3.036 53 W HA 0.234 4.895 4.660 0.001 0.000 0.337 53 W C -1.273 175.249 176.519 0.005 0.000 1.055 53 W CA -0.632 56.782 57.345 0.116 0.000 1.248 53 W CB 2.392 31.939 29.460 0.145 0.000 1.335 53 W HN 0.303 nan 8.180 nan 0.000 0.446 54 S N 3.510 118.896 115.700 -0.523 0.000 2.416 54 S HA 0.009 4.480 4.470 0.002 0.000 0.302 54 S C 1.032 175.406 174.600 -0.377 0.000 1.120 54 S CA 0.214 58.193 58.200 -0.369 0.000 1.067 54 S CB 0.768 63.746 63.200 -0.371 0.000 1.057 54 S HN 0.674 nan 8.310 nan 0.000 0.518 55 E N 4.639 124.781 120.200 -0.096 0.000 2.204 55 E HA -0.139 4.212 4.350 0.002 0.000 0.195 55 E C 1.922 178.480 176.600 -0.071 0.000 0.990 55 E CA 0.885 57.272 56.400 -0.021 0.000 0.821 55 E CB 0.116 29.871 29.700 0.092 0.000 0.750 55 E HN 0.690 nan 8.360 nan 0.000 0.477 56 R N 0.410 120.856 120.500 -0.090 0.000 2.073 56 R HA -0.124 4.217 4.340 0.002 0.000 0.234 56 R C 1.780 178.014 176.300 -0.109 0.000 1.134 56 R CA 1.604 57.657 56.100 -0.079 0.000 0.952 56 R CB -0.195 30.058 30.300 -0.077 0.000 0.850 56 R HN 0.223 nan 8.270 nan 0.000 0.433 57 D N -0.627 119.664 120.400 -0.181 0.000 2.149 57 D HA -0.102 4.540 4.640 0.002 0.000 0.201 57 D C 1.927 178.110 176.300 -0.195 0.000 0.972 57 D CA 1.856 55.739 54.000 -0.196 0.000 0.835 57 D CB -0.183 40.455 40.800 -0.269 0.000 0.966 57 D HN 0.370 nan 8.370 nan 0.000 0.476 58 T N -4.213 110.178 114.554 -0.271 0.000 3.023 58 T HA 0.356 4.707 4.350 0.002 0.000 0.249 58 T C 1.765 176.425 174.700 -0.066 0.000 1.050 58 T CA 0.796 62.737 62.100 -0.264 0.000 1.088 58 T CB 0.675 69.167 68.868 -0.626 0.000 0.946 58 T HN 0.199 nan 8.240 nan 0.000 0.480 59 G N 1.230 110.014 108.800 -0.028 0.000 2.176 59 G HA2 -0.155 3.806 3.960 0.002 0.000 0.253 59 G HA3 -0.155 3.806 3.960 0.002 0.000 0.253 59 G C -0.038 175.025 174.900 0.271 0.000 0.979 59 G CA 0.420 45.596 45.100 0.127 0.000 0.641 59 G HN 1.132 nan 8.290 nan 0.000 0.530 60 Y N -2.104 118.328 120.300 0.220 0.000 2.670 60 Y HA 0.840 5.391 4.550 0.001 0.000 0.334 60 Y C -0.180 175.943 175.900 0.372 0.000 1.185 60 Y CA -2.006 56.243 58.100 0.248 0.000 1.053 60 Y CB 0.722 39.298 38.460 0.194 0.000 1.298 60 Y HN 0.133 nan 8.280 nan 0.000 0.459 61 R N 1.157 121.932 120.500 0.458 0.000 2.598 61 R HA 0.676 5.017 4.340 0.002 0.000 0.279 61 R C -1.724 174.738 176.300 0.270 0.000 0.984 61 R CA -1.119 55.185 56.100 0.340 0.000 0.999 61 R CB 1.901 32.370 30.300 0.281 0.000 1.114 61 R HN 0.706 nan 8.270 nan 0.000 0.493 62 L N 2.301 123.471 121.223 -0.089 0.000 2.356 62 L HA 0.399 4.740 4.340 0.002 0.000 0.277 62 L C -1.536 175.370 176.870 0.059 0.000 0.996 62 L CA -0.494 54.237 54.840 -0.182 0.000 0.822 62 L CB 1.267 42.716 42.059 -1.017 0.000 1.256 62 L HN 0.653 nan 8.230 nan 0.000 0.413 63 W N 7.342 128.682 121.300 0.066 0.000 2.417 63 W HA 0.670 5.331 4.660 0.002 0.000 0.317 63 W C -0.908 175.641 176.519 0.049 0.000 1.121 63 W CA -0.699 56.702 57.345 0.092 0.000 1.208 63 W CB 1.212 30.765 29.460 0.156 0.000 1.253 63 W HN 0.643 nan 8.180 nan 0.000 0.533 64 M N 5.719 124.666 119.600 -1.089 0.000 2.433 64 M HA 0.368 4.849 4.480 0.002 0.000 0.290 64 M C -1.432 174.061 176.300 -1.344 0.000 1.173 64 M CA -0.446 54.237 55.300 -1.027 0.000 0.905 64 M CB 2.153 34.547 32.600 -0.342 0.000 1.692 64 M HN 0.342 nan 8.290 nan 0.000 0.462 65 S N 2.836 117.922 115.700 -1.023 0.000 2.498 65 S HA 0.481 4.952 4.470 0.002 0.000 0.317 65 S C -1.377 173.072 174.600 -0.252 0.000 1.090 65 S CA -0.510 57.436 58.200 -0.424 0.000 1.089 65 S CB 1.121 64.275 63.200 -0.075 0.000 0.997 65 S HN 0.801 nan 8.310 nan 0.000 0.470 66 E N 3.888 124.042 120.200 -0.078 0.000 2.210 66 E HA 0.587 4.938 4.350 0.002 0.000 0.266 66 E C -1.602 175.057 176.600 0.098 0.000 0.883 66 E CA -0.804 55.588 56.400 -0.012 0.000 0.761 66 E CB 1.597 31.319 29.700 0.036 0.000 1.156 66 E HN 0.455 nan 8.360 nan 0.000 0.412 67 V N 3.879 123.887 119.914 0.157 0.000 2.326 67 V HA 0.505 4.626 4.120 0.002 0.000 0.281 67 V C 0.306 176.296 176.094 -0.174 0.000 1.015 67 V CA -0.534 61.819 62.300 0.088 0.000 0.823 67 V CB 1.414 33.356 31.823 0.198 0.000 1.009 67 V HN 0.760 nan 8.190 nan 0.000 0.436 68 G N 2.954 111.468 108.800 -0.477 0.000 2.377 68 G HA2 0.304 4.266 3.960 0.002 0.000 0.316 68 G HA3 0.304 4.266 3.960 0.002 0.000 0.316 68 G C -0.277 174.205 174.900 -0.696 0.000 1.115 68 G CA -0.401 43.889 45.100 -1.351 0.000 0.952 68 G HN 0.530 nan 8.290 nan 0.000 0.441 69 N N 2.354 120.823 118.700 -0.386 0.000 2.589 69 N HA 0.325 5.066 4.740 0.002 0.000 0.232 69 N C 1.113 176.694 175.510 0.118 0.000 1.015 69 N CA -0.265 52.720 53.050 -0.107 0.000 0.931 69 N CB 1.508 39.937 38.487 -0.096 0.000 1.150 69 N HN 0.358 nan 8.380 nan 0.000 0.512 70 A N 3.168 126.105 122.820 0.194 0.000 2.066 70 A HA 0.068 4.389 4.320 0.002 0.000 0.218 70 A C 1.997 179.622 177.584 0.069 0.000 1.157 70 A CA 1.350 53.496 52.037 0.181 0.000 0.670 70 A CB -0.315 18.758 19.000 0.122 0.000 0.804 70 A HN 0.660 nan 8.150 nan 0.000 0.453 71 A N 0.486 123.323 122.820 0.028 0.000 1.873 71 A HA -0.090 4.231 4.320 0.002 0.000 0.215 71 A C 2.482 180.072 177.584 0.011 0.000 1.186 71 A CA 2.221 54.261 52.037 0.005 0.000 0.616 71 A CB -0.858 18.130 19.000 -0.020 0.000 0.823 71 A HN 0.979 nan 8.150 nan 0.000 0.442 72 S N -1.917 113.790 115.700 0.013 0.000 2.496 72 S HA 0.349 4.820 4.470 0.002 0.000 0.224 72 S C 1.445 176.070 174.600 0.041 0.000 0.996 72 S CA 1.143 59.353 58.200 0.017 0.000 0.927 72 S CB -0.349 62.853 63.200 0.004 0.000 0.774 72 S HN 2.008 nan 8.310 nan 0.000 0.524 73 G N 1.494 110.339 108.800 0.074 0.000 2.160 73 G HA2 -0.200 3.761 3.960 0.002 0.000 0.251 73 G HA3 -0.200 3.761 3.960 0.002 0.000 0.251 73 G C -0.101 174.885 174.900 0.143 0.000 1.008 73 G CA -0.001 45.162 45.100 0.105 0.000 0.724 73 G HN 0.528 nan 8.290 nan 0.000 0.514 74 R N -0.537 120.042 120.500 0.131 0.000 2.744 74 R HA 0.770 5.112 4.340 0.002 0.000 0.279 74 R C -0.499 175.820 176.300 0.032 0.000 0.977 74 R CA -0.356 55.808 56.100 0.107 0.000 0.906 74 R CB 1.599 31.939 30.300 0.065 0.000 1.197 74 R HN 0.211 nan 8.270 nan 0.000 0.463 75 T N 0.523 115.094 114.554 0.029 0.000 2.912 75 T HA 0.609 4.960 4.350 0.002 0.000 0.288 75 T C -1.617 173.137 174.700 0.089 0.000 1.030 75 T CA -0.528 61.511 62.100 -0.102 0.000 1.020 75 T CB 1.034 69.782 68.868 -0.201 0.000 1.056 75 T HN 0.528 nan 8.240 nan 0.000 0.480 76 W N 3.828 125.060 121.300 -0.113 0.000 2.739 76 W HA 0.668 5.330 4.660 0.002 0.000 0.331 76 W C -1.469 175.024 176.519 -0.043 0.000 1.049 76 W CA -0.721 56.592 57.345 -0.054 0.000 1.234 76 W CB 1.111 30.540 29.460 -0.052 0.000 1.404 76 W HN 0.561 nan 8.180 nan 0.000 0.477 77 K N 4.785 124.729 120.400 -0.760 0.000 2.426 77 K HA 0.244 4.565 4.320 0.002 0.000 0.254 77 K C -0.892 175.062 176.600 -1.077 0.000 0.936 77 K CA -0.944 54.896 56.287 -0.745 0.000 0.801 77 K CB 2.412 34.716 32.500 -0.327 0.000 1.139 77 K HN 0.498 nan 8.250 nan 0.000 0.424 78 Q N 3.055 122.216 119.800 -1.066 0.000 2.256 78 Q HA 0.307 4.648 4.340 0.002 0.000 0.257 78 Q C -1.271 174.546 176.000 -0.304 0.000 0.936 78 Q CA -0.495 54.942 55.803 -0.610 0.000 0.903 78 Q CB 1.113 29.628 28.738 -0.372 0.000 1.263 78 Q HN 0.434 nan 8.270 nan 0.000 0.440 79 K N 2.062 122.393 120.400 -0.116 0.000 2.468 79 K HA 0.583 4.904 4.320 0.002 0.000 0.252 79 K C -1.653 175.006 176.600 0.099 0.000 0.932 79 K CA -0.735 55.525 56.287 -0.045 0.000 0.794 79 K CB 2.495 34.911 32.500 -0.139 0.000 1.241 79 K HN 0.337 nan 8.250 nan 0.000 0.428 80 V N 1.745 121.798 119.914 0.232 0.000 2.525 80 V HA 0.524 4.645 4.120 0.002 0.000 0.299 80 V C -0.637 175.487 176.094 0.050 0.000 1.034 80 V CA -0.990 61.382 62.300 0.120 0.000 0.863 80 V CB 1.627 33.565 31.823 0.192 0.000 0.999 80 V HN 0.927 nan 8.190 nan 0.000 0.423 81 A N 4.286 127.000 122.820 -0.176 0.000 2.327 81 A HA 0.799 5.120 4.320 0.002 0.000 0.283 81 A C -1.262 176.162 177.584 -0.267 0.000 1.127 81 A CA -0.192 51.733 52.037 -0.187 0.000 0.810 81 A CB 0.347 18.987 19.000 -0.599 0.000 1.066 81 A HN 0.753 nan 8.150 nan 0.000 0.492 82 Y N 1.009 121.368 120.300 0.098 0.000 2.338 82 Y HA 0.520 5.071 4.550 0.002 0.000 0.328 82 Y C 0.858 176.851 175.900 0.156 0.000 0.965 82 Y CA -0.074 58.085 58.100 0.099 0.000 1.208 82 Y CB 2.108 40.629 38.460 0.101 0.000 1.132 82 Y HN 0.847 nan 8.280 nan 0.000 0.469 83 G N 3.024 111.936 108.800 0.187 0.000 2.432 83 G HA2 0.646 4.607 3.960 0.002 0.000 0.331 83 G HA3 0.646 4.607 3.960 0.002 0.000 0.331 83 G C -0.944 174.042 174.900 0.145 0.000 1.170 83 G CA -1.129 44.084 45.100 0.189 0.000 0.943 83 G HN 0.533 nan 8.290 nan 0.000 0.483 84 R N 0.194 120.774 120.500 0.133 0.000 2.357 84 R HA 0.605 4.946 4.340 0.002 0.000 0.296 84 R C 0.289 176.633 176.300 0.073 0.000 1.052 84 R CA 0.005 56.165 56.100 0.099 0.000 0.988 84 R CB 0.978 31.332 30.300 0.090 0.000 1.025 84 R HN 0.697 nan 8.270 nan 0.000 0.469 85 E N 1.971 122.206 120.200 0.059 0.000 2.433 85 E HA 0.490 4.841 4.350 0.002 0.000 0.273 85 E C -1.270 175.352 176.600 0.037 0.000 0.950 85 E CA -1.015 55.411 56.400 0.043 0.000 0.796 85 E CB 1.900 31.621 29.700 0.035 0.000 1.330 85 E HN 0.602 nan 8.360 nan 0.000 0.455 86 R N 0.700 121.217 120.500 0.029 0.000 2.476 86 R HA 0.621 4.962 4.340 0.002 0.000 0.305 86 R C -0.258 176.054 176.300 0.020 0.000 0.965 86 R CA 0.214 56.328 56.100 0.025 0.000 0.867 86 R CB 1.543 31.857 30.300 0.023 0.000 1.176 86 R HN 0.919 nan 8.270 nan 0.000 0.447 87 T N -0.107 114.458 114.554 0.018 0.000 2.807 87 T HA 0.480 4.831 4.350 0.002 0.000 0.277 87 T C 1.110 175.817 174.700 0.013 0.000 1.006 87 T CA -0.229 61.880 62.100 0.014 0.000 1.006 87 T CB 1.552 70.429 68.868 0.014 0.000 1.274 87 T HN 0.470 nan 8.240 nan 0.000 0.569 88 A N -0.164 122.662 122.820 0.010 0.000 2.070 88 A HA 0.187 4.509 4.320 0.002 0.000 0.220 88 A C 2.022 179.612 177.584 0.009 0.000 1.159 88 A CA 0.947 52.990 52.037 0.009 0.000 0.656 88 A CB -1.055 17.950 19.000 0.007 0.000 0.800 88 A HN 0.742 nan 8.150 nan 0.000 0.453 89 L N -1.455 119.774 121.223 0.010 0.000 2.592 89 L HA 0.385 4.726 4.340 0.002 0.000 0.227 89 L C 1.132 178.009 176.870 0.012 0.000 1.127 89 L CA 0.316 55.162 54.840 0.010 0.000 0.884 89 L CB -0.439 41.626 42.059 0.010 0.000 1.065 89 L HN 0.566 nan 8.230 nan 0.000 0.457 90 G N 0.375 109.183 108.800 0.014 0.000 2.373 90 G HA2 -0.162 3.799 3.960 0.002 0.000 0.634 90 G HA3 -0.162 3.799 3.960 0.002 0.000 0.634 90 G C -0.952 173.960 174.900 0.020 0.000 1.267 90 G CA -0.863 44.247 45.100 0.016 0.000 1.008 90 G HN 0.064 nan 8.290 nan 0.000 0.497 91 E N 0.134 120.348 120.200 0.023 0.000 2.384 91 E HA 0.469 4.820 4.350 0.002 0.000 0.266 91 E C -0.033 176.587 176.600 0.034 0.000 1.012 91 E CA 0.168 56.586 56.400 0.029 0.000 0.901 91 E CB 0.391 30.109 29.700 0.030 0.000 0.967 91 E HN 0.415 nan 8.360 nan 0.000 0.435 92 Q N 2.897 122.722 119.800 0.041 0.000 2.456 92 Q HA 0.427 4.768 4.340 0.002 0.000 0.283 92 Q C -0.846 175.195 176.000 0.069 0.000 1.084 92 Q CA -0.843 54.989 55.803 0.048 0.000 0.801 92 Q CB 1.671 30.433 28.738 0.040 0.000 1.434 92 Q HN 0.569 nan 8.270 nan 0.000 0.419 93 L N 1.217 122.494 121.223 0.090 0.000 2.309 93 L HA 0.578 4.919 4.340 0.002 0.000 0.282 93 L C 0.018 176.962 176.870 0.123 0.000 1.036 93 L CA -1.025 53.899 54.840 0.140 0.000 0.806 93 L CB 1.232 43.418 42.059 0.212 0.000 1.220 93 L HN 0.729 nan 8.230 nan 0.000 0.429 94 C N 1.180 120.533 119.300 0.088 0.000 2.345 94 C HA 0.636 5.097 4.460 0.002 0.000 0.323 94 C C 0.107 175.030 174.990 -0.112 0.000 1.276 94 C CA -0.883 58.138 59.018 0.005 0.000 1.543 94 C CB 0.964 28.700 27.740 -0.008 0.000 2.211 94 C HN 0.837 nan 8.230 nan 0.000 0.493 95 E N 3.486 123.545 120.200 -0.235 0.000 2.313 95 E HA 0.461 4.812 4.350 0.002 0.000 0.272 95 E C -0.922 175.474 176.600 -0.340 0.000 1.038 95 E CA -0.285 55.779 56.400 -0.560 0.000 0.863 95 E CB 1.234 30.542 29.700 -0.653 0.000 1.060 95 E HN 0.935 nan 8.360 nan 0.000 0.402 96 R N 3.284 123.564 120.500 -0.367 0.000 2.549 96 R HA 0.338 4.680 4.340 0.002 0.000 0.291 96 R C -2.770 173.398 176.300 -0.219 0.000 1.164 96 R CA -1.672 54.285 56.100 -0.239 0.000 0.973 96 R CB 1.645 31.814 30.300 -0.220 0.000 1.210 96 R HN 0.335 nan 8.270 nan 0.000 0.422 97 P HA 0.073 nan 4.420 nan 0.000 0.268 97 P C -0.576 176.667 177.300 -0.095 0.000 1.205 97 P CA 0.004 63.050 63.100 -0.091 0.000 0.771 97 P CB 0.669 32.341 31.700 -0.046 0.000 0.858 98 L N 1.939 123.110 121.223 -0.086 0.000 2.358 98 L HA 0.391 4.732 4.340 0.002 0.000 0.268 98 L C 0.608 177.445 176.870 -0.054 0.000 1.032 98 L CA -1.071 53.717 54.840 -0.086 0.000 0.805 98 L CB 0.487 42.482 42.059 -0.106 0.000 1.253 98 L HN 0.223 nan 8.230 nan 0.000 0.452 99 D N 0.718 121.093 120.400 -0.042 0.000 2.443 99 D HA 0.028 4.669 4.640 0.002 0.000 0.239 99 D C -0.503 175.767 176.300 -0.049 0.000 1.136 99 D CA 0.022 54.008 54.000 -0.023 0.000 0.879 99 D CB 0.561 41.356 40.800 -0.009 0.000 1.195 99 D HN 0.313 nan 8.370 nan 0.000 0.443 100 D N 1.173 121.552 120.400 -0.035 0.000 2.449 100 D HA -0.002 4.639 4.640 0.002 0.000 0.236 100 D C 0.453 176.693 176.300 -0.100 0.000 1.149 100 D CA 0.568 54.496 54.000 -0.119 0.000 0.878 100 D CB 0.590 41.409 40.800 0.031 0.000 1.198 100 D HN 0.324 nan 8.370 nan 0.000 0.446 101 E N 0.264 120.351 120.200 -0.188 0.000 2.199 101 E HA 0.459 4.810 4.350 0.002 0.000 0.269 101 E C -1.017 175.547 176.600 -0.059 0.000 0.899 101 E CA -0.722 55.625 56.400 -0.087 0.000 0.772 101 E CB 1.117 30.770 29.700 -0.077 0.000 1.155 101 E HN 0.470 nan 8.360 nan 0.000 0.408 102 T N 0.472 115.046 114.554 0.034 0.000 2.907 102 T HA 0.890 5.241 4.350 0.002 0.000 0.292 102 T C 0.107 174.853 174.700 0.076 0.000 1.043 102 T CA -0.411 61.740 62.100 0.084 0.000 1.003 102 T CB 1.884 70.832 68.868 0.133 0.000 1.084 102 T HN 0.591 nan 8.240 nan 0.000 0.483 103 G N 0.835 109.691 108.800 0.093 0.000 2.488 103 G HA2 0.678 4.640 3.960 0.002 0.000 0.301 103 G HA3 0.678 4.640 3.960 0.002 0.000 0.301 103 G C -3.381 171.593 174.900 0.124 0.000 1.339 103 G CA -1.157 44.003 45.100 0.099 0.000 0.803 103 G HN 0.716 nan 8.290 nan 0.000 0.482 104 P HA 0.476 nan 4.420 nan 0.000 0.274 104 P C -1.430 175.997 177.300 0.212 0.000 1.231 104 P CA -0.140 63.038 63.100 0.130 0.000 0.790 104 P CB 1.206 32.955 31.700 0.081 0.000 0.951 105 F N 1.469 121.414 119.950 -0.009 0.000 3.228 105 F HA 0.475 5.004 4.527 0.002 0.000 0.385 105 F C 0.436 176.202 175.800 -0.056 0.000 1.247 105 F CA -0.510 57.462 58.000 -0.047 0.000 1.211 105 F CB 0.657 39.620 39.000 -0.062 0.000 1.719 105 F HN 0.367 nan 8.300 nan 0.000 0.630 106 A N 3.487 126.126 122.820 -0.301 0.000 2.081 106 A HA 0.239 4.560 4.320 0.002 0.000 0.214 106 A C 0.484 177.901 177.584 -0.278 0.000 1.158 106 A CA 0.995 52.911 52.037 -0.202 0.000 0.724 106 A CB -0.104 18.817 19.000 -0.131 0.000 0.826 106 A HN 0.676 nan 8.150 nan 0.000 0.463 107 E N -1.154 118.717 120.200 -0.549 0.000 2.412 107 E HA 0.560 4.911 4.350 0.002 0.000 0.279 107 E C -1.296 174.917 176.600 -0.646 0.000 0.984 107 E CA -0.997 55.157 56.400 -0.411 0.000 0.788 107 E CB 0.525 30.090 29.700 -0.226 0.000 1.277 107 E HN 0.075 nan 8.360 nan 0.000 0.455 108 L N 1.490 122.603 121.223 -0.185 0.000 2.467 108 L HA 0.130 4.471 4.340 0.002 0.000 0.270 108 L C 0.899 177.794 176.870 0.042 0.000 1.205 108 L CA -0.451 54.418 54.840 0.049 0.000 0.828 108 L CB 0.012 42.286 42.059 0.358 0.000 1.101 108 L HN 0.642 nan 8.230 nan 0.000 0.479 109 F N 1.142 121.340 119.950 0.412 0.000 2.216 109 F HA -0.095 4.433 4.527 0.002 0.000 0.300 109 F C 0.849 176.804 175.800 0.258 0.000 1.085 109 F CA 0.834 59.026 58.000 0.320 0.000 1.326 109 F CB -0.108 39.129 39.000 0.395 0.000 1.027 109 F HN 0.184 nan 8.300 nan 0.000 0.497 110 L N 0.996 122.499 121.223 0.468 0.000 2.490 110 L HA 0.490 4.832 4.340 0.002 0.000 0.256 110 L C -2.732 174.265 176.870 0.211 0.000 1.089 110 L CA -2.362 52.602 54.840 0.207 0.000 0.916 110 L CB 0.512 42.584 42.059 0.021 0.000 1.188 110 L HN -0.295 nan 8.230 nan 0.000 0.476 111 P HA 0.147 nan 4.420 nan 0.000 0.267 111 P C 0.505 177.617 177.300 -0.315 0.000 1.200 111 P CA -0.035 63.046 63.100 -0.031 0.000 0.772 111 P CB 0.671 32.324 31.700 -0.078 0.000 0.855 112 R N 2.652 122.685 120.500 -0.778 0.000 2.105 112 R HA -0.175 4.166 4.340 0.002 0.000 0.239 112 R C 0.693 176.703 176.300 -0.484 0.000 1.135 112 R CA 1.992 57.492 56.100 -1.000 0.000 0.967 112 R CB -0.258 29.346 30.300 -1.159 0.000 0.861 112 R HN 0.558 nan 8.270 nan 0.000 0.442 113 D N -0.188 119.994 120.400 -0.362 0.000 2.427 113 D HA -0.058 4.583 4.640 0.002 0.000 0.224 113 D C 1.372 177.500 176.300 -0.286 0.000 1.157 113 D CA -0.084 53.745 54.000 -0.285 0.000 0.828 113 D CB 0.205 40.875 40.800 -0.217 0.000 0.974 113 D HN 0.063 nan 8.370 nan 0.000 0.498 114 V N 0.409 120.135 119.914 -0.313 0.000 2.332 114 V HA -0.251 3.870 4.120 0.002 0.000 0.248 114 V C 2.116 177.910 176.094 -0.501 0.000 1.055 114 V CA 1.610 63.693 62.300 -0.363 0.000 1.038 114 V CB -0.279 31.336 31.823 -0.345 0.000 0.651 114 V HN 0.318 nan 8.190 nan 0.000 0.450 115 L N -0.742 120.184 121.223 -0.496 0.000 2.109 115 L HA -0.102 4.239 4.340 0.002 0.000 0.207 115 L C 2.812 179.467 176.870 -0.357 0.000 1.086 115 L CA 1.674 56.214 54.840 -0.500 0.000 0.760 115 L CB -0.640 41.087 42.059 -0.553 0.000 0.910 115 L HN 0.244 nan 8.230 nan 0.000 0.437 116 R N -0.367 119.944 120.500 -0.316 0.000 2.062 116 R HA -0.048 4.294 4.340 0.002 0.000 0.229 116 R C 2.475 178.672 176.300 -0.172 0.000 1.128 116 R CA 0.821 56.787 56.100 -0.223 0.000 0.960 116 R CB -0.178 30.000 30.300 -0.204 0.000 0.855 116 R HN 0.233 nan 8.270 nan 0.000 0.432 117 R N 0.734 121.123 120.500 -0.185 0.000 2.115 117 R HA -0.002 4.339 4.340 0.002 0.000 0.230 117 R C 1.970 178.201 176.300 -0.116 0.000 1.111 117 R CA 0.978 56.996 56.100 -0.136 0.000 0.976 117 R CB -0.287 29.932 30.300 -0.135 0.000 0.870 117 R HN 0.285 nan 8.270 nan 0.000 0.445 118 L N -0.056 121.070 121.223 -0.162 0.000 2.611 118 L HA 0.222 4.563 4.340 0.002 0.000 0.229 118 L C 0.563 177.415 176.870 -0.029 0.000 1.137 118 L CA 0.228 55.013 54.840 -0.092 0.000 0.901 118 L CB 0.019 42.007 42.059 -0.119 0.000 1.098 118 L HN 0.312 nan 8.230 nan 0.000 0.456 119 G N 1.288 110.055 108.800 -0.055 0.000 2.298 119 G HA2 -0.240 3.721 3.960 0.002 0.000 0.287 119 G HA3 -0.240 3.721 3.960 0.002 0.000 0.287 119 G C 0.387 175.331 174.900 0.073 0.000 1.075 119 G CA 0.122 45.224 45.100 0.004 0.000 0.960 119 G HN 0.492 nan 8.290 nan 0.000 0.502 120 A N 0.023 122.884 122.820 0.069 0.000 2.483 120 A HA 0.673 4.994 4.320 0.002 0.000 0.238 120 A C 0.963 178.755 177.584 0.347 0.000 1.070 120 A CA 0.745 52.926 52.037 0.240 0.000 0.770 120 A CB 0.242 19.390 19.000 0.248 0.000 1.008 120 A HN 1.440 nan 8.150 nan 0.000 0.497 121 R N 1.988 122.687 120.500 0.331 0.000 2.637 121 R HA 0.427 4.768 4.340 0.002 0.000 0.291 121 R C -0.512 175.837 176.300 0.081 0.000 0.963 121 R CA -0.737 55.513 56.100 0.251 0.000 0.901 121 R CB 0.990 31.356 30.300 0.110 0.000 1.160 121 R HN 0.814 nan 8.270 nan 0.000 0.457 122 H N 4.506 123.382 119.070 -0.324 0.000 2.899 122 H HA 0.101 4.658 4.556 0.002 0.000 0.303 122 H C 0.630 175.709 175.328 -0.415 0.000 1.042 122 H CA 0.129 55.668 56.048 -0.848 0.000 1.479 122 H CB 0.905 30.050 29.762 -1.028 0.000 1.493 122 H HN 0.792 nan 8.280 nan 0.000 0.534 123 I N 2.037 122.233 120.570 -0.623 0.000 3.928 123 I HA 0.426 4.597 4.170 0.002 0.000 0.335 123 I C 0.690 176.619 176.117 -0.314 0.000 1.325 123 I CA 0.121 61.222 61.300 -0.333 0.000 1.107 123 I CB 0.541 38.397 38.000 -0.240 0.000 1.014 123 I HN 0.690 nan 8.210 nan 0.000 0.400 124 G N 1.205 109.678 108.800 -0.544 0.000 2.408 124 G HA2 -0.022 3.939 3.960 0.002 0.000 0.682 124 G HA3 -0.022 3.939 3.960 0.002 0.000 0.682 124 G C -1.052 173.699 174.900 -0.249 0.000 1.303 124 G CA -1.082 43.884 45.100 -0.222 0.000 0.966 124 G HN 0.198 nan 8.290 nan 0.000 0.560 125 R N -0.003 120.482 120.500 -0.025 0.000 2.500 125 R HA 0.760 5.101 4.340 0.002 0.000 0.277 125 R C 0.435 176.748 176.300 0.021 0.000 1.026 125 R CA -0.457 55.653 56.100 0.017 0.000 1.058 125 R CB 1.597 31.927 30.300 0.051 0.000 1.078 125 R HN 0.814 nan 8.270 nan 0.000 0.509 126 R N 0.526 121.049 120.500 0.037 0.000 2.604 126 R HA 0.273 4.614 4.340 0.002 0.000 0.270 126 R C -1.358 174.912 176.300 -0.049 0.000 1.052 126 R CA -0.607 55.481 56.100 -0.020 0.000 0.902 126 R CB 1.814 32.074 30.300 -0.066 0.000 1.233 126 R HN 0.331 nan 8.270 nan 0.000 0.455 127 V N 4.213 124.087 119.914 -0.065 0.000 2.455 127 V HA 0.314 4.435 4.120 0.002 0.000 0.273 127 V C -0.348 175.682 176.094 -0.107 0.000 1.045 127 V CA -0.247 62.017 62.300 -0.059 0.000 0.976 127 V CB 1.257 33.056 31.823 -0.039 0.000 0.993 127 V HN 0.423 nan 8.190 nan 0.000 0.475 128 V N 6.010 125.868 119.914 -0.094 0.000 2.577 128 V HA 0.415 4.536 4.120 0.002 0.000 0.303 128 V C 0.268 176.335 176.094 -0.045 0.000 1.042 128 V CA -0.817 61.414 62.300 -0.114 0.000 0.872 128 V CB 1.631 33.350 31.823 -0.172 0.000 0.998 128 V HN 0.815 nan 8.190 nan 0.000 0.423 129 L N 4.683 125.884 121.223 -0.036 0.000 3.678 129 L HA -0.256 4.085 4.340 0.002 0.000 0.425 129 L C 1.445 178.312 176.870 -0.006 0.000 1.240 129 L CA 0.821 55.654 54.840 -0.012 0.000 0.876 129 L CB -1.339 40.726 42.059 0.009 0.000 1.766 129 L HN 1.255 nan 8.230 nan 0.000 0.917 130 G N -0.711 108.080 108.800 -0.015 0.000 2.166 130 G HA2 -0.326 3.635 3.960 0.002 0.000 0.260 130 G HA3 -0.326 3.635 3.960 0.002 0.000 0.260 130 G C 0.336 175.235 174.900 -0.001 0.000 0.986 130 G CA 0.788 45.883 45.100 -0.009 0.000 0.683 130 G HN 0.529 nan 8.290 nan 0.000 0.527 131 R N -0.322 120.179 120.500 0.001 0.000 2.740 131 R HA 0.525 4.866 4.340 0.002 0.000 0.282 131 R C -0.342 175.966 176.300 0.013 0.000 0.969 131 R CA -0.977 55.130 56.100 0.012 0.000 0.918 131 R CB 1.284 31.598 30.300 0.023 0.000 1.175 131 R HN 0.182 nan 8.270 nan 0.000 0.464 132 E N 1.675 121.888 120.200 0.022 0.000 2.351 132 E HA 0.260 4.611 4.350 0.002 0.000 0.266 132 E C -1.279 175.355 176.600 0.056 0.000 1.031 132 E CA 0.133 56.552 56.400 0.032 0.000 0.911 132 E CB 0.802 30.522 29.700 0.034 0.000 0.986 132 E HN 0.595 nan 8.360 nan 0.000 0.446 133 A N 4.723 127.585 122.820 0.071 0.000 2.401 133 A HA 0.461 4.782 4.320 0.002 0.000 0.310 133 A C -1.073 176.600 177.584 0.149 0.000 1.075 133 A CA -0.935 51.180 52.037 0.129 0.000 0.746 133 A CB 1.173 20.268 19.000 0.158 0.000 1.277 133 A HN 0.649 nan 8.150 nan 0.000 0.425 134 D N 1.384 121.881 120.400 0.162 0.000 2.249 134 D HA 0.446 5.087 4.640 0.002 0.000 0.246 134 D C 0.264 176.470 176.300 -0.156 0.000 1.114 134 D CA 0.453 54.469 54.000 0.027 0.000 0.854 134 D CB 1.739 42.672 40.800 0.221 0.000 1.132 134 D HN 0.672 nan 8.370 nan 0.000 0.461 135 G N 1.888 110.378 108.800 -0.517 0.000 2.325 135 G HA2 0.355 4.316 3.960 0.002 0.000 0.298 135 G HA3 0.355 4.316 3.960 0.002 0.000 0.298 135 G C -1.068 173.323 174.900 -0.847 0.000 1.134 135 G CA -0.666 43.971 45.100 -0.773 0.000 0.876 135 G HN 0.396 nan 8.290 nan 0.000 0.452 136 W N 1.884 122.953 121.300 -0.386 0.000 2.475 136 W HA 0.541 5.202 4.660 0.002 0.000 0.320 136 W C 0.437 176.904 176.519 -0.088 0.000 1.022 136 W CA -0.944 56.304 57.345 -0.161 0.000 1.240 136 W CB 1.783 31.206 29.460 -0.061 0.000 1.328 136 W HN 0.370 nan 8.180 nan 0.000 0.439 137 R N 3.604 124.177 120.500 0.122 0.000 2.514 137 R HA 0.596 4.937 4.340 0.002 0.000 0.301 137 R C -1.237 175.168 176.300 0.176 0.000 0.962 137 R CA -0.613 55.502 56.100 0.025 0.000 0.882 137 R CB 1.175 31.428 30.300 -0.078 0.000 1.143 137 R HN 0.553 nan 8.270 nan 0.000 0.452 138 Y N 0.081 120.385 120.300 0.006 0.000 2.625 138 Y HA 0.403 4.954 4.550 0.002 0.000 0.338 138 Y C -1.364 174.538 175.900 0.002 0.000 1.123 138 Y CA -1.394 56.713 58.100 0.012 0.000 1.046 138 Y CB 1.153 39.620 38.460 0.012 0.000 1.299 138 Y HN 0.402 nan 8.280 nan 0.000 0.464 139 Q N 1.672 121.562 119.800 0.150 0.000 2.278 139 Q HA 0.455 4.796 4.340 0.002 0.000 0.257 139 Q C -1.206 174.885 176.000 0.152 0.000 0.928 139 Q CA -0.509 55.334 55.803 0.067 0.000 0.932 139 Q CB 1.088 29.858 28.738 0.054 0.000 1.221 139 Q HN 0.711 nan 8.270 nan 0.000 0.434 140 R N 5.769 126.322 120.500 0.089 0.000 2.220 140 R HA 0.286 4.628 4.340 0.002 0.000 0.340 140 R C -2.066 174.273 176.300 0.066 0.000 1.076 140 R CA -1.771 54.398 56.100 0.115 0.000 0.920 140 R CB 0.315 30.669 30.300 0.090 0.000 1.062 140 R HN 0.549 nan 8.270 nan 0.000 0.469 141 P HA -0.094 nan 4.420 nan 0.000 0.261 141 P C 0.636 177.955 177.300 0.032 0.000 1.183 141 P CA 0.839 63.962 63.100 0.039 0.000 0.761 141 P CB 0.674 32.393 31.700 0.031 0.000 0.785 142 G N 3.015 111.831 108.800 0.026 0.000 2.155 142 G HA2 -0.300 3.661 3.960 0.002 0.000 0.257 142 G HA3 -0.300 3.661 3.960 0.002 0.000 0.257 142 G C 0.735 175.651 174.900 0.027 0.000 0.983 142 G CA 0.736 45.850 45.100 0.023 0.000 0.676 142 G HN 0.570 nan 8.290 nan 0.000 0.528 143 K N -1.349 119.068 120.400 0.028 0.000 2.509 143 K HA 0.537 4.858 4.320 0.002 0.000 0.205 143 K C 1.067 177.678 176.600 0.020 0.000 1.336 143 K CA 0.471 56.776 56.287 0.030 0.000 0.912 143 K CB 1.153 33.678 32.500 0.040 0.000 1.568 143 K HN 1.223 nan 8.250 nan 0.000 0.475 144 G N 1.460 110.265 108.800 0.008 0.000 2.359 144 G HA2 0.065 4.027 3.960 0.002 0.000 0.293 144 G HA3 0.065 4.027 3.960 0.002 0.000 0.293 144 G C -3.275 171.595 174.900 -0.050 0.000 1.300 144 G CA -1.007 44.086 45.100 -0.012 0.000 0.888 144 G HN -0.159 nan 8.290 nan 0.000 0.541 145 P HA 0.569 nan 4.420 nan 0.000 0.276 145 P C -0.595 176.555 177.300 -0.250 0.000 1.244 145 P CA -0.131 62.875 63.100 -0.157 0.000 0.801 145 P CB 1.768 33.399 31.700 -0.115 0.000 1.006 146 S N -0.378 115.029 115.700 -0.488 0.000 2.569 146 S HA 0.616 5.087 4.470 0.002 0.000 0.280 146 S C -0.908 173.349 174.600 -0.571 0.000 1.111 146 S CA -0.419 57.444 58.200 -0.561 0.000 0.887 146 S CB 1.641 64.365 63.200 -0.794 0.000 1.095 146 S HN 0.407 nan 8.310 nan 0.000 0.476 147 T N 2.410 116.775 114.554 -0.315 0.000 2.881 147 T HA 0.487 4.838 4.350 0.002 0.000 0.291 147 T C -1.283 173.314 174.700 -0.171 0.000 0.990 147 T CA -0.391 61.554 62.100 -0.259 0.000 0.976 147 T CB 1.068 69.779 68.868 -0.262 0.000 0.970 147 T HN 0.348 nan 8.240 nan 0.000 0.438 148 L N 4.272 125.456 121.223 -0.065 0.000 2.287 148 L HA 0.574 4.915 4.340 0.002 0.000 0.287 148 L C -1.541 175.273 176.870 -0.093 0.000 1.022 148 L CA -0.705 54.156 54.840 0.036 0.000 0.814 148 L CB 0.342 42.503 42.059 0.170 0.000 1.217 148 L HN 0.583 nan 8.230 nan 0.000 0.420 149 Y N 5.698 126.060 120.300 0.103 0.000 2.341 149 Y HA 0.546 5.097 4.550 0.002 0.000 0.340 149 Y C -0.242 175.708 175.900 0.084 0.000 0.997 149 Y CA -0.356 57.794 58.100 0.084 0.000 1.149 149 Y CB 1.117 39.596 38.460 0.032 0.000 1.171 149 Y HN 0.418 nan 8.280 nan 0.000 0.494 150 L N 3.213 124.578 121.223 0.237 0.000 2.334 150 L HA 0.331 4.672 4.340 0.002 0.000 0.276 150 L C 0.037 176.989 176.870 0.137 0.000 1.014 150 L CA -1.067 53.856 54.840 0.138 0.000 0.815 150 L CB 1.348 43.488 42.059 0.134 0.000 1.268 150 L HN 0.582 nan 8.230 nan 0.000 0.428 151 D N 1.678 122.121 120.400 0.072 0.000 2.487 151 D HA 0.003 4.644 4.640 0.002 0.000 0.243 151 D C 0.738 177.088 176.300 0.083 0.000 1.154 151 D CA 0.222 54.263 54.000 0.068 0.000 0.876 151 D CB 1.763 42.584 40.800 0.035 0.000 1.161 151 D HN 0.703 nan 8.370 nan 0.000 0.478 152 A N 3.796 126.671 122.820 0.092 0.000 2.067 152 A HA 0.028 4.349 4.320 0.002 0.000 0.219 152 A C 1.862 179.489 177.584 0.072 0.000 1.158 152 A CA 1.574 53.672 52.037 0.101 0.000 0.661 152 A CB -0.008 19.049 19.000 0.094 0.000 0.801 152 A HN 0.637 nan 8.150 nan 0.000 0.452 153 A N -0.391 122.461 122.820 0.053 0.000 1.920 153 A HA 0.143 4.464 4.320 0.002 0.000 0.209 153 A C 2.324 179.928 177.584 0.033 0.000 1.229 153 A CA 1.567 53.628 52.037 0.040 0.000 0.671 153 A CB -0.480 18.540 19.000 0.033 0.000 0.886 153 A HN 0.869 nan 8.150 nan 0.000 0.461 154 S N -2.278 113.440 115.700 0.029 0.000 2.503 154 S HA 0.389 4.860 4.470 0.002 0.000 0.215 154 S C 1.488 176.090 174.600 0.003 0.000 1.003 154 S CA 1.201 59.411 58.200 0.018 0.000 0.910 154 S CB 0.075 63.286 63.200 0.018 0.000 0.790 154 S HN 1.898 nan 8.310 nan 0.000 0.514 155 G N 1.829 110.632 108.800 0.004 0.000 2.162 155 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 155 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 155 G C 0.224 175.067 174.900 -0.095 0.000 0.976 155 G CA 0.550 45.635 45.100 -0.025 0.000 0.655 155 G HN 1.200 nan 8.290 nan 0.000 0.533 156 T N -0.278 114.214 114.554 -0.103 0.000 2.913 156 T HA 0.637 4.988 4.350 0.002 0.000 0.287 156 T C -2.031 172.508 174.700 -0.269 0.000 1.008 156 T CA -1.441 60.526 62.100 -0.223 0.000 1.067 156 T CB 2.457 71.241 68.868 -0.140 0.000 0.996 156 T HN 0.161 nan 8.240 nan 0.000 0.513 157 P HA 0.202 nan 4.420 nan 0.000 0.271 157 P C 0.003 177.259 177.300 -0.074 0.000 1.216 157 P CA -0.337 62.511 63.100 -0.420 0.000 0.776 157 P CB 1.003 32.096 31.700 -1.012 0.000 0.881 158 L N 1.564 122.872 121.223 0.142 0.000 2.600 158 L HA 0.320 4.661 4.340 0.002 0.000 0.213 158 L C 1.346 178.381 176.870 0.275 0.000 1.045 158 L CA 0.330 55.301 54.840 0.220 0.000 0.863 158 L CB 0.313 42.449 42.059 0.127 0.000 1.189 158 L HN 0.380 nan 8.230 nan 0.000 0.484 159 R N 0.558 121.234 120.500 0.293 0.000 2.535 159 R HA 0.421 4.762 4.340 0.002 0.000 0.274 159 R C -1.681 174.779 176.300 0.267 0.000 1.090 159 R CA -0.586 55.621 56.100 0.179 0.000 0.930 159 R CB 1.887 32.231 30.300 0.072 0.000 1.223 159 R HN -0.119 nan 8.270 nan 0.000 0.441 160 M N 4.819 124.520 119.600 0.167 0.000 2.149 160 M HA 0.366 4.847 4.480 0.002 0.000 0.342 160 M C -1.744 174.544 176.300 -0.020 0.000 1.068 160 M CA -0.680 54.699 55.300 0.131 0.000 0.991 160 M CB 1.783 34.498 32.600 0.192 0.000 1.596 160 M HN 0.317 nan 8.290 nan 0.000 0.439 161 V N 4.909 124.815 119.914 -0.013 0.000 2.347 161 V HA 0.500 4.621 4.120 0.002 0.000 0.280 161 V C -0.225 175.794 176.094 -0.125 0.000 1.021 161 V CA -0.520 61.727 62.300 -0.089 0.000 0.847 161 V CB 1.257 33.069 31.823 -0.018 0.000 0.990 161 V HN 0.879 nan 8.190 nan 0.000 0.444 162 T N 4.402 118.860 114.554 -0.159 0.000 2.770 162 T HA 0.719 5.070 4.350 0.002 0.000 0.297 162 T C 0.416 175.055 174.700 -0.101 0.000 0.997 162 T CA 0.392 62.414 62.100 -0.130 0.000 0.949 162 T CB 0.911 69.709 68.868 -0.116 0.000 0.941 162 T HN 1.407 nan 8.240 nan 0.000 0.457 163 G N 2.998 111.748 108.800 -0.083 0.000 2.498 163 G HA2 -0.033 3.928 3.960 0.002 0.000 0.651 163 G HA3 -0.033 3.928 3.960 0.002 0.000 0.651 163 G C -1.336 173.535 174.900 -0.048 0.000 1.284 163 G CA -0.993 44.084 45.100 -0.039 0.000 0.950 163 G HN 0.664 nan 8.290 nan 0.000 0.511 164 D N 0.008 120.398 120.400 -0.017 0.000 2.339 164 D HA 0.313 4.954 4.640 0.002 0.000 0.241 164 D C 1.347 177.647 176.300 0.001 0.000 1.183 164 D CA 0.014 54.004 54.000 -0.016 0.000 0.859 164 D CB 1.239 42.036 40.800 -0.006 0.000 1.067 164 D HN 0.582 nan 8.370 nan 0.000 0.484 165 E N 2.902 123.098 120.200 -0.006 0.000 2.209 165 E HA -0.209 4.142 4.350 0.002 0.000 0.196 165 E C 1.072 177.684 176.600 0.020 0.000 0.993 165 E CA 0.982 57.386 56.400 0.006 0.000 0.819 165 E CB 0.156 29.862 29.700 0.009 0.000 0.745 165 E HN 0.500 nan 8.360 nan 0.000 0.477 166 A N -0.115 122.714 122.820 0.015 0.000 2.307 166 A HA 0.086 4.407 4.320 0.002 0.000 0.218 166 A C 1.627 179.224 177.584 0.021 0.000 1.228 166 A CA 0.724 52.771 52.037 0.017 0.000 0.857 166 A CB 0.072 19.078 19.000 0.010 0.000 0.897 166 A HN 0.355 nan 8.150 nan 0.000 0.495 167 S N -1.704 114.012 115.700 0.027 0.000 3.624 167 S HA 0.476 4.947 4.470 0.002 0.000 0.244 167 S C 0.282 174.912 174.600 0.050 0.000 1.115 167 S CA 0.090 58.309 58.200 0.031 0.000 0.820 167 S CB 0.227 63.441 63.200 0.023 0.000 0.964 167 S HN 0.355 nan 8.310 nan 0.000 0.508 168 R N 1.071 121.611 120.500 0.066 0.000 2.603 168 R HA 0.756 5.097 4.340 0.002 0.000 0.280 168 R C -1.855 174.529 176.300 0.141 0.000 1.185 168 R CA 0.569 56.740 56.100 0.118 0.000 1.039 168 R CB 1.299 31.662 30.300 0.105 0.000 1.247 168 R HN 0.735 nan 8.270 nan 0.000 0.413 169 A N 2.296 125.222 122.820 0.176 0.000 2.572 169 A HA 0.665 4.986 4.320 0.002 0.000 0.295 169 A C -1.130 176.396 177.584 -0.097 0.000 1.072 169 A CA -0.361 51.710 52.037 0.056 0.000 0.691 169 A CB 1.641 20.619 19.000 -0.038 0.000 1.291 169 A HN 0.931 nan 8.150 nan 0.000 0.404 170 S N 0.521 115.926 115.700 -0.491 0.000 2.554 170 S HA 0.745 5.217 4.470 0.002 0.000 0.278 170 S C -0.702 173.481 174.600 -0.694 0.000 1.242 170 S CA -0.361 57.170 58.200 -1.115 0.000 1.051 170 S CB 0.680 63.032 63.200 -1.413 0.000 0.986 170 S HN 0.633 nan 8.310 nan 0.000 0.502 171 L N 2.565 123.282 121.223 -0.844 0.000 2.341 171 L HA 0.592 4.933 4.340 0.002 0.000 0.278 171 L C 0.093 176.509 176.870 -0.757 0.000 1.005 171 L CA -0.262 54.106 54.840 -0.787 0.000 0.818 171 L CB 1.871 43.255 42.059 -1.125 0.000 1.259 171 L HN 0.775 nan 8.230 nan 0.000 0.418 172 R N 1.878 122.073 120.500 -0.509 0.000 2.502 172 R HA 0.535 4.876 4.340 0.002 0.000 0.300 172 R C -1.489 174.421 176.300 -0.649 0.000 0.984 172 R CA -0.853 54.953 56.100 -0.490 0.000 0.882 172 R CB 1.828 31.868 30.300 -0.433 0.000 1.180 172 R HN 0.446 nan 8.270 nan 0.000 0.444 173 D N 2.104 122.196 120.400 -0.514 0.000 2.185 173 D HA 0.302 4.944 4.640 0.002 0.000 0.247 173 D C -0.749 175.206 176.300 -0.575 0.000 1.027 173 D CA -0.132 53.618 54.000 -0.416 0.000 0.861 173 D CB 1.196 41.965 40.800 -0.053 0.000 1.202 173 D HN 0.268 nan 8.370 nan 0.000 0.453 174 F N 1.631 121.637 119.950 0.092 0.000 2.451 174 F HA 0.292 4.820 4.527 0.002 0.000 0.367 174 F C -1.614 174.221 175.800 0.059 0.000 1.100 174 F CA -1.871 56.188 58.000 0.099 0.000 1.171 174 F CB 1.730 40.791 39.000 0.101 0.000 1.405 174 F HN 0.123 nan 8.300 nan 0.000 0.482 175 P HA -0.002 nan 4.420 nan 0.000 0.236 175 P C -0.067 177.296 177.300 0.104 0.000 1.177 175 P CA 0.838 63.999 63.100 0.101 0.000 0.773 175 P CB 0.259 31.993 31.700 0.056 0.000 0.878 176 N N -1.684 117.094 118.700 0.129 0.000 2.636 176 N HA 0.073 4.815 4.740 0.002 0.000 0.287 176 N C -0.952 174.637 175.510 0.132 0.000 1.817 176 N CA -0.544 52.575 53.050 0.115 0.000 0.842 176 N CB -0.655 37.896 38.487 0.107 0.000 1.353 176 N HN -0.293 nan 8.380 nan 0.000 0.500 177 V N 0.572 120.571 119.914 0.142 0.000 2.599 177 V HA 0.193 4.315 4.120 0.002 0.000 0.300 177 V C 0.640 176.825 176.094 0.151 0.000 1.034 177 V CA 0.159 62.559 62.300 0.167 0.000 1.115 177 V CB 0.719 32.613 31.823 0.118 0.000 0.934 177 V HN 0.597 nan 8.190 nan 0.000 0.485 178 S N 3.215 119.024 115.700 0.182 0.000 2.482 178 S HA 0.414 4.885 4.470 0.002 0.000 0.303 178 S C 0.344 175.065 174.600 0.201 0.000 1.091 178 S CA -0.740 57.561 58.200 0.167 0.000 1.057 178 S CB 1.532 64.831 63.200 0.164 0.000 1.031 178 S HN 0.812 nan 8.310 nan 0.000 0.485 179 E N 2.254 122.555 120.200 0.169 0.000 2.451 179 E HA 0.274 4.625 4.350 0.002 0.000 0.194 179 E C 0.532 177.224 176.600 0.154 0.000 1.027 179 E CA -0.333 56.175 56.400 0.179 0.000 0.914 179 E CB 0.646 30.434 29.700 0.147 0.000 1.054 179 E HN 0.687 nan 8.360 nan 0.000 0.461 180 A N 1.657 124.565 122.820 0.147 0.000 2.406 180 A HA 0.015 4.337 4.320 0.002 0.000 0.243 180 A C 0.374 178.040 177.584 0.137 0.000 1.082 180 A CA -0.242 51.871 52.037 0.127 0.000 0.786 180 A CB 0.264 19.335 19.000 0.117 0.000 1.029 180 A HN 0.242 nan 8.150 nan 0.000 0.495 181 E N -0.146 120.121 120.200 0.112 0.000 2.442 181 E HA 0.168 4.519 4.350 0.002 0.000 0.262 181 E C -0.944 175.727 176.600 0.119 0.000 1.004 181 E CA 0.290 56.754 56.400 0.108 0.000 0.928 181 E CB 0.166 29.913 29.700 0.078 0.000 0.937 181 E HN 0.432 nan 8.360 nan 0.000 0.446 182 I N 6.647 127.295 120.570 0.130 0.000 2.339 182 I HA 0.260 4.431 4.170 0.002 0.000 0.290 182 I C -2.042 174.092 176.117 0.028 0.000 0.994 182 I CA -2.357 59.005 61.300 0.104 0.000 1.191 182 I CB 1.438 39.541 38.000 0.171 0.000 1.343 182 I HN 0.430 nan 8.210 nan 0.000 0.458 183 P HA 0.076 nan 4.420 nan 0.000 0.269 183 P C 0.091 177.335 177.300 -0.092 0.000 1.215 183 P CA -0.204 62.860 63.100 -0.060 0.000 0.780 183 P CB 0.695 32.346 31.700 -0.082 0.000 0.898 184 D N 1.519 121.898 120.400 -0.035 0.000 2.133 184 D HA -0.201 4.440 4.640 0.002 0.000 0.195 184 D C 1.877 178.124 176.300 -0.089 0.000 0.997 184 D CA 2.010 56.003 54.000 -0.013 0.000 0.840 184 D CB -0.620 40.171 40.800 -0.016 0.000 0.947 184 D HN 0.407 nan 8.370 nan 0.000 0.452 185 A N 0.523 123.259 122.820 -0.140 0.000 2.024 185 A HA -0.143 4.178 4.320 0.002 0.000 0.220 185 A C 2.506 179.906 177.584 -0.306 0.000 1.164 185 A CA 1.002 52.930 52.037 -0.181 0.000 0.643 185 A CB -0.613 18.297 19.000 -0.150 0.000 0.806 185 A HN 0.167 nan 8.150 nan 0.000 0.451 186 V N -1.628 117.994 119.914 -0.487 0.000 2.392 186 V HA -0.217 3.904 4.120 0.002 0.000 0.249 186 V C 1.733 177.310 176.094 -0.863 0.000 1.059 186 V CA 1.809 63.579 62.300 -0.882 0.000 1.051 186 V CB -0.806 30.188 31.823 -1.381 0.000 0.658 186 V HN 0.607 nan 8.190 nan 0.000 0.455 187 F N -0.428 119.329 119.950 -0.321 0.000 2.664 187 F HA 0.473 5.001 4.527 0.002 0.000 0.303 187 F C 1.940 177.593 175.800 -0.244 0.000 1.092 187 F CA 0.023 57.863 58.000 -0.267 0.000 1.305 187 F CB -0.818 38.051 39.000 -0.218 0.000 1.054 187 F HN 0.021 nan 8.300 nan 0.000 0.565 188 A N 0.938 123.678 122.820 -0.133 0.000 1.940 188 A HA 0.198 4.520 4.320 0.002 0.000 0.219 188 A C 1.726 179.126 177.584 -0.307 0.000 1.176 188 A CA 1.112 53.040 52.037 -0.181 0.000 0.631 188 A CB -1.005 17.881 19.000 -0.190 0.000 0.814 188 A HN 0.614 nan 8.150 nan 0.000 0.446 189 A N 0.000 122.547 122.820 -0.455 0.000 2.254 189 A HA 0.000 4.321 4.320 0.002 0.000 0.244 189 A CA 0.000 51.450 52.037 -0.979 0.000 0.836 189 A CB 0.000 18.599 19.000 -0.668 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486