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 1upn_1_E DATA FIRST_RESID 5 DATA SEQUENCE KScPNPGEIR NGQIDVPGGI LFGATISFSc NTGYKLFGST SSFcLISGSS DATA SEQUENCE VQWSDPLPEc REIYcPAPPQ IDNGIIQGER DHYGYRQSVT YAcNKGFTMI DATA SEQUENCE GEHSIYcTVN NDEGEWSGPP PEcRG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.654 176.600 0.091 0.000 0.988 5 K CA 0.000 56.297 56.287 0.017 0.000 0.838 5 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 6 S N 0.721 116.420 115.700 -0.002 0.000 2.578 6 S HA 0.622 5.092 4.470 0.000 0.000 0.301 6 S C -0.205 174.312 174.600 -0.138 0.000 1.091 6 S CA -0.697 57.472 58.200 -0.051 0.000 1.032 6 S CB 1.153 64.342 63.200 -0.018 0.000 1.064 6 S HN 0.443 nan 8.310 nan 0.000 0.508 7 c N 3.538 121.976 118.600 -0.270 0.000 2.520 7 c HA 0.679 5.249 4.570 0.000 0.000 0.376 7 c C -1.757 172.271 174.090 -0.104 0.000 1.268 7 c CA -0.888 55.180 56.329 -0.435 0.000 2.414 7 c CB 0.676 42.404 42.510 -1.303 0.000 2.521 7 c HN 0.739 nan 8.230 nan 0.000 0.618 8 P HA -0.018 nan 4.420 nan 0.000 0.272 8 P C -0.513 176.988 177.300 0.336 0.000 1.240 8 P CA -0.119 63.076 63.100 0.158 0.000 0.791 8 P CB 0.299 32.090 31.700 0.152 0.000 0.978 9 N N 1.875 120.702 118.700 0.212 0.000 2.359 9 N HA -0.051 4.689 4.740 0.000 0.000 0.261 9 N C -1.278 174.350 175.510 0.196 0.000 1.267 9 N CA -0.644 52.519 53.050 0.188 0.000 0.864 9 N CB 0.043 38.591 38.487 0.100 0.000 1.063 9 N HN 0.188 nan 8.380 nan 0.000 0.474 10 P HA -0.056 nan 4.420 nan 0.000 0.216 10 P C 0.617 177.874 177.300 -0.071 0.000 1.150 10 P CA 1.468 64.517 63.100 -0.086 0.000 0.843 10 P CB -0.071 31.528 31.700 -0.167 0.000 0.787 11 G N -0.366 108.419 108.800 -0.025 0.000 2.466 11 G HA2 -0.103 3.857 3.960 0.000 0.000 0.218 11 G HA3 -0.103 3.857 3.960 0.000 0.000 0.218 11 G C -1.122 173.742 174.900 -0.059 0.000 1.237 11 G CA -0.094 44.983 45.100 -0.039 0.000 0.954 11 G HN 0.486 nan 8.290 nan 0.000 0.580 12 E N -1.202 118.950 120.200 -0.080 0.000 2.356 12 E HA 0.683 5.033 4.350 0.000 0.000 0.275 12 E C -1.096 175.429 176.600 -0.126 0.000 0.904 12 E CA -1.176 55.171 56.400 -0.088 0.000 0.757 12 E CB 2.150 31.811 29.700 -0.064 0.000 1.232 12 E HN 0.658 nan 8.360 nan 0.000 0.442 13 I N 2.050 122.537 120.570 -0.138 0.000 2.321 13 I HA 0.301 4.471 4.170 0.000 0.000 0.291 13 I C 0.436 176.464 176.117 -0.149 0.000 0.998 13 I CA -0.839 60.360 61.300 -0.168 0.000 1.227 13 I CB 1.287 39.171 38.000 -0.194 0.000 1.368 13 I HN 0.442 nan 8.210 nan 0.000 0.466 14 R N 5.893 126.304 120.500 -0.149 0.000 2.449 14 R HA 0.041 4.381 4.340 0.000 0.000 0.296 14 R C 0.248 176.397 176.300 -0.252 0.000 1.047 14 R CA 0.539 56.540 56.100 -0.164 0.000 1.018 14 R CB -0.016 30.202 30.300 -0.137 0.000 0.962 14 R HN 0.780 nan 8.270 nan 0.000 0.428 15 N N 0.772 119.284 118.700 -0.314 0.000 2.782 15 N HA -0.204 4.536 4.740 0.000 0.000 0.251 15 N C -0.422 174.863 175.510 -0.375 0.000 1.101 15 N CA 0.855 53.577 53.050 -0.545 0.000 0.764 15 N CB -0.578 37.202 38.487 -1.179 0.000 1.122 15 N HN 0.807 nan 8.380 nan 0.000 0.561 16 G N -1.262 107.412 108.800 -0.210 0.000 2.921 16 G HA2 0.728 4.688 3.960 0.000 0.000 0.291 16 G HA3 0.728 4.688 3.960 0.000 0.000 0.291 16 G C -1.715 173.142 174.900 -0.072 0.000 1.370 16 G CA -0.404 44.624 45.100 -0.119 0.000 0.847 16 G HN -0.037 nan 8.290 nan 0.000 0.532 17 Q N -0.623 119.162 119.800 -0.025 0.000 2.389 17 Q HA 0.523 4.863 4.340 0.000 0.000 0.277 17 Q C -1.194 174.840 176.000 0.058 0.000 1.082 17 Q CA -0.500 55.304 55.803 0.002 0.000 0.810 17 Q CB 2.916 31.657 28.738 0.005 0.000 1.374 17 Q HN 0.519 nan 8.270 nan 0.000 0.422 18 I N 1.280 121.883 120.570 0.055 0.000 2.389 18 I HA 0.239 4.409 4.170 0.000 0.000 0.288 18 I C -0.539 175.595 176.117 0.027 0.000 0.999 18 I CA -0.756 60.611 61.300 0.112 0.000 1.129 18 I CB 1.836 39.898 38.000 0.102 0.000 1.288 18 I HN 0.444 nan 8.210 nan 0.000 0.444 19 D N 5.917 126.311 120.400 -0.010 0.000 2.198 19 D HA 0.428 5.068 4.640 0.000 0.000 0.245 19 D C -0.878 175.387 176.300 -0.059 0.000 1.079 19 D CA -0.175 53.803 54.000 -0.035 0.000 0.854 19 D CB 1.735 42.508 40.800 -0.044 0.000 1.148 19 D HN 0.144 nan 8.370 nan 0.000 0.456 20 V N 7.347 127.242 119.914 -0.033 0.000 2.315 20 V HA 0.243 4.363 4.120 0.000 0.000 0.265 20 V C -1.204 174.884 176.094 -0.010 0.000 1.019 20 V CA -0.841 61.446 62.300 -0.021 0.000 0.824 20 V CB 0.995 32.820 31.823 0.003 0.000 1.072 20 V HN 0.631 nan 8.190 nan 0.000 0.448 21 P HA 0.077 nan 4.420 nan 0.000 0.221 21 P C 0.961 178.255 177.300 -0.010 0.000 1.155 21 P CA 0.824 63.916 63.100 -0.013 0.000 0.812 21 P CB 0.612 32.301 31.700 -0.018 0.000 0.801 22 G N -0.456 108.339 108.800 -0.008 0.000 4.644 22 G HA2 0.502 4.462 3.960 0.000 0.000 0.307 22 G HA3 0.502 4.462 3.960 0.000 0.000 0.307 22 G C 0.553 175.443 174.900 -0.017 0.000 1.331 22 G CA 0.123 45.214 45.100 -0.016 0.000 1.059 22 G HN 0.521 nan 8.290 nan 0.000 0.590 23 G N 0.635 109.436 108.800 0.001 0.000 2.749 23 G HA2 -0.184 3.776 3.960 0.000 0.000 0.242 23 G HA3 -0.184 3.776 3.960 0.000 0.000 0.242 23 G C 0.592 175.523 174.900 0.052 0.000 1.364 23 G CA 0.095 45.201 45.100 0.011 0.000 0.888 23 G HN 1.298 nan 8.290 nan 0.000 0.566 24 I N -2.384 118.218 120.570 0.052 0.000 3.491 24 I HA 0.528 4.698 4.170 0.000 0.000 0.332 24 I C 0.538 176.606 176.117 -0.082 0.000 1.565 24 I CA -0.713 60.644 61.300 0.095 0.000 1.050 24 I CB -0.208 37.927 38.000 0.225 0.000 1.348 24 I HN 0.324 nan 8.210 nan 0.000 0.506 25 L N 1.047 122.197 121.223 -0.123 0.000 2.469 25 L HA 0.448 4.788 4.340 0.000 0.000 0.253 25 L C 0.326 177.034 176.870 -0.270 0.000 1.143 25 L CA -1.101 53.654 54.840 -0.143 0.000 0.804 25 L CB 0.392 42.344 42.059 -0.178 0.000 1.214 25 L HN 0.208 nan 8.230 nan 0.000 0.476 26 F N 0.106 119.908 119.950 -0.246 0.000 2.623 26 F HA 0.382 4.909 4.527 0.000 0.000 0.383 26 F C 1.054 176.679 175.800 -0.292 0.000 1.077 26 F CA -0.184 57.637 58.000 -0.300 0.000 1.268 26 F CB -0.653 38.235 39.000 -0.188 0.000 1.053 26 F HN 0.673 nan 8.300 nan 0.000 0.571 27 G N 1.279 109.751 108.800 -0.547 0.000 2.234 27 G HA2 -0.064 3.897 3.960 0.000 0.000 0.235 27 G HA3 -0.064 3.897 3.960 0.000 0.000 0.235 27 G C 0.344 174.975 174.900 -0.448 0.000 0.997 27 G CA -0.081 44.735 45.100 -0.474 0.000 0.623 27 G HN 1.523 nan 8.290 nan 0.000 0.514 28 A N 0.306 122.860 122.820 -0.444 0.000 2.407 28 A HA 0.654 4.974 4.320 0.000 0.000 0.248 28 A C 0.523 178.074 177.584 -0.056 0.000 1.082 28 A CA 1.399 53.329 52.037 -0.178 0.000 0.785 28 A CB 0.414 19.361 19.000 -0.088 0.000 1.020 28 A HN 0.799 nan 8.150 nan 0.000 0.489 29 T N 2.441 117.054 114.554 0.097 0.000 2.829 29 T HA 0.580 4.930 4.350 0.000 0.000 0.280 29 T C 0.007 174.728 174.700 0.035 0.000 0.999 29 T CA -0.106 62.091 62.100 0.162 0.000 0.983 29 T CB 0.799 69.767 68.868 0.166 0.000 0.968 29 T HN 0.668 nan 8.240 nan 0.000 0.446 30 I N -0.778 119.730 120.570 -0.103 0.000 2.693 30 I HA 0.871 5.041 4.170 0.000 0.000 0.303 30 I C -0.497 175.293 176.117 -0.546 0.000 1.025 30 I CA -0.798 60.325 61.300 -0.296 0.000 1.086 30 I CB 2.309 40.064 38.000 -0.409 0.000 1.268 30 I HN 0.375 nan 8.210 nan 0.000 0.440 31 S N 3.053 118.466 115.700 -0.477 0.000 2.513 31 S HA 0.745 5.215 4.470 0.000 0.000 0.299 31 S C -0.989 173.386 174.600 -0.375 0.000 1.087 31 S CA -0.389 57.511 58.200 -0.500 0.000 1.012 31 S CB 1.341 64.412 63.200 -0.215 0.000 1.044 31 S HN 0.418 nan 8.310 nan 0.000 0.485 32 F N 1.655 121.564 119.950 -0.068 0.000 2.492 32 F HA 0.759 5.286 4.527 0.000 0.000 0.327 32 F C 0.764 176.534 175.800 -0.051 0.000 1.079 32 F CA -0.971 56.987 58.000 -0.070 0.000 0.967 32 F CB 1.683 40.639 39.000 -0.073 0.000 1.169 32 F HN 0.573 nan 8.300 nan 0.000 0.472 33 S N -0.096 115.695 115.700 0.152 0.000 2.579 33 S HA 0.761 5.231 4.470 0.000 0.000 0.272 33 S C -1.368 173.256 174.600 0.040 0.000 1.141 33 S CA -0.871 57.371 58.200 0.070 0.000 0.843 33 S CB 1.338 64.559 63.200 0.036 0.000 1.122 33 S HN 0.656 nan 8.310 nan 0.000 0.468 34 c N 1.862 120.480 118.600 0.031 0.000 2.358 34 c HA 0.647 5.217 4.570 0.000 0.000 0.354 34 c C 0.472 174.584 174.090 0.037 0.000 1.183 34 c CA -0.751 55.593 56.329 0.026 0.000 2.150 34 c CB 0.669 43.225 42.510 0.076 0.000 2.361 34 c HN 0.928 nan 8.230 nan 0.000 0.535 35 N N 1.120 119.836 118.700 0.027 0.000 2.415 35 N HA 0.156 4.896 4.740 0.000 0.000 0.248 35 N C -0.040 175.560 175.510 0.150 0.000 1.271 35 N CA 0.253 53.347 53.050 0.073 0.000 0.913 35 N CB 0.234 38.747 38.487 0.044 0.000 1.129 35 N HN 0.644 nan 8.380 nan 0.000 0.444 36 T N 0.435 115.037 114.554 0.080 0.000 2.908 36 T HA 0.322 4.672 4.350 0.000 0.000 0.301 36 T C 1.358 176.008 174.700 -0.082 0.000 1.019 36 T CA 0.848 62.950 62.100 0.003 0.000 1.152 36 T CB 0.177 69.041 68.868 -0.006 0.000 0.966 36 T HN 0.714 nan 8.240 nan 0.000 0.540 37 G N 1.785 110.416 108.800 -0.282 0.000 2.176 37 G HA2 -0.204 3.756 3.960 0.000 0.000 0.232 37 G HA3 -0.204 3.756 3.960 0.000 0.000 0.232 37 G C -0.243 174.247 174.900 -0.683 0.000 0.986 37 G CA -0.422 44.281 45.100 -0.661 0.000 0.643 37 G HN 0.695 nan 8.290 nan 0.000 0.522 38 Y N 0.091 120.294 120.300 -0.160 0.000 2.485 38 Y HA 0.704 5.254 4.550 0.000 0.000 0.345 38 Y C 0.317 176.190 175.900 -0.045 0.000 0.998 38 Y CA -0.898 57.154 58.100 -0.081 0.000 1.059 38 Y CB 1.905 40.334 38.460 -0.052 0.000 1.234 38 Y HN 0.113 nan 8.280 nan 0.000 0.461 39 K N 2.706 123.205 120.400 0.165 0.000 2.259 39 K HA 0.552 4.872 4.320 0.000 0.000 0.252 39 K C -1.581 175.099 176.600 0.133 0.000 0.936 39 K CA -0.777 55.563 56.287 0.087 0.000 0.810 39 K CB 1.368 33.899 32.500 0.052 0.000 1.143 39 K HN 0.773 nan 8.250 nan 0.000 0.427 40 L N 4.730 125.929 121.223 -0.040 0.000 2.319 40 L HA 0.367 4.707 4.340 0.000 0.000 0.280 40 L C -1.453 175.295 176.870 -0.204 0.000 1.099 40 L CA -0.316 54.511 54.840 -0.021 0.000 0.828 40 L CB 0.154 42.200 42.059 -0.022 0.000 1.150 40 L HN 0.557 nan 8.230 nan 0.000 0.442 41 F N 4.625 124.573 119.950 -0.005 0.000 2.427 41 F HA 0.773 5.300 4.527 0.000 0.000 0.348 41 F C 0.750 176.545 175.800 -0.009 0.000 1.125 41 F CA 0.121 58.118 58.000 -0.004 0.000 0.989 41 F CB 1.523 40.519 39.000 -0.008 0.000 1.165 41 F HN 0.682 nan 8.300 nan 0.000 0.442 42 G N 1.239 110.097 108.800 0.097 0.000 2.306 42 G HA2 -0.008 3.952 3.960 0.000 0.000 0.262 42 G HA3 -0.008 3.952 3.960 0.000 0.000 0.262 42 G C -1.022 173.920 174.900 0.070 0.000 1.263 42 G CA -1.079 44.067 45.100 0.077 0.000 1.088 42 G HN 0.565 nan 8.290 nan 0.000 0.489 43 S N -0.296 115.468 115.700 0.106 0.000 2.592 43 S HA 0.520 4.990 4.470 0.000 0.000 0.271 43 S C 1.557 176.320 174.600 0.273 0.000 1.326 43 S CA 0.636 58.933 58.200 0.162 0.000 1.024 43 S CB 1.337 64.662 63.200 0.208 0.000 0.921 43 S HN 1.608 nan 8.310 nan 0.000 0.527 44 T N -1.980 112.691 114.554 0.195 0.000 3.054 44 T HA 0.329 4.679 4.350 0.000 0.000 0.255 44 T C 0.324 174.980 174.700 -0.073 0.000 1.035 44 T CA 0.057 62.269 62.100 0.186 0.000 0.941 44 T CB -0.187 68.714 68.868 0.055 0.000 1.026 44 T HN 0.579 nan 8.240 nan 0.000 0.533 45 S N -0.353 115.258 115.700 -0.150 0.000 2.588 45 S HA 0.728 5.198 4.470 0.000 0.000 0.269 45 S C -1.244 173.205 174.600 -0.250 0.000 1.157 45 S CA -0.657 57.257 58.200 -0.478 0.000 0.824 45 S CB 1.914 64.982 63.200 -0.220 0.000 1.126 45 S HN 0.230 nan 8.310 nan 0.000 0.464 46 S N 0.476 116.009 115.700 -0.278 0.000 2.546 46 S HA 0.763 5.233 4.470 0.000 0.000 0.274 46 S C -1.928 172.880 174.600 0.347 0.000 1.121 46 S CA -0.629 57.641 58.200 0.116 0.000 0.887 46 S CB 1.088 64.360 63.200 0.121 0.000 1.094 46 S HN 0.850 nan 8.310 nan 0.000 0.474 47 F N 3.353 123.501 119.950 0.330 0.000 2.508 47 F HA 0.631 5.158 4.527 0.000 0.000 0.325 47 F C -0.165 175.785 175.800 0.250 0.000 1.090 47 F CA -0.863 57.305 58.000 0.279 0.000 0.945 47 F CB 1.286 40.361 39.000 0.127 0.000 1.156 47 F HN 0.665 nan 8.300 nan 0.000 0.463 48 c N 9.315 127.496 118.600 -0.699 0.000 2.322 48 c HA 0.700 5.270 4.570 0.000 0.000 0.343 48 c C -0.371 173.313 174.090 -0.675 0.000 1.190 48 c CA -0.605 55.212 56.329 -0.852 0.000 1.704 48 c CB -2.066 39.846 42.510 -0.996 0.000 2.293 48 c HN 0.806 nan 8.230 nan 0.000 0.523 49 L N 5.358 126.416 121.223 -0.275 0.000 2.279 49 L HA 0.855 5.195 4.340 0.000 0.000 0.262 49 L C -0.800 176.043 176.870 -0.046 0.000 1.019 49 L CA -0.766 54.050 54.840 -0.039 0.000 0.823 49 L CB 1.384 43.585 42.059 0.236 0.000 1.358 49 L HN 0.456 nan 8.230 nan 0.000 0.432 50 I N 1.279 121.853 120.570 0.006 0.000 2.336 50 I HA 0.494 4.664 4.170 0.000 0.000 0.292 50 I C -0.070 176.043 176.117 -0.006 0.000 0.991 50 I CA -0.086 61.194 61.300 -0.034 0.000 1.227 50 I CB 1.756 39.716 38.000 -0.067 0.000 1.366 50 I HN 0.679 nan 8.210 nan 0.000 0.466 51 S N 4.741 120.432 115.700 -0.016 0.000 2.746 51 S HA 0.676 5.146 4.470 0.000 0.000 0.273 51 S C 0.214 174.806 174.600 -0.012 0.000 1.172 51 S CA 0.217 58.417 58.200 -0.001 0.000 1.116 51 S CB 0.431 63.638 63.200 0.012 0.000 1.057 51 S HN 1.132 nan 8.310 nan 0.000 0.483 52 G N 4.032 112.823 108.800 -0.014 0.000 2.583 52 G HA2 -0.316 3.644 3.960 0.000 0.000 0.292 52 G HA3 -0.316 3.644 3.960 0.000 0.000 0.292 52 G C 0.854 175.736 174.900 -0.031 0.000 1.203 52 G CA 0.618 45.707 45.100 -0.018 0.000 0.987 52 G HN 1.838 nan 8.290 nan 0.000 0.554 53 S N -0.089 115.593 115.700 -0.029 0.000 2.597 53 S HA 0.540 5.010 4.470 0.000 0.000 0.224 53 S C 0.706 175.281 174.600 -0.043 0.000 0.955 53 S CA 0.941 59.118 58.200 -0.038 0.000 0.933 53 S CB -0.083 63.098 63.200 -0.031 0.000 0.788 53 S HN 1.992 nan 8.310 nan 0.000 0.488 54 S N 0.394 116.070 115.700 -0.040 0.000 2.532 54 S HA 0.750 5.220 4.470 0.000 0.000 0.301 54 S C -0.614 173.946 174.600 -0.067 0.000 1.083 54 S CA -0.783 57.390 58.200 -0.046 0.000 1.025 54 S CB 1.679 64.862 63.200 -0.030 0.000 1.056 54 S HN 0.096 nan 8.310 nan 0.000 0.494 55 V N 3.706 123.565 119.914 -0.092 0.000 2.370 55 V HA 0.579 4.699 4.120 0.000 0.000 0.279 55 V C -0.055 175.930 176.094 -0.181 0.000 1.029 55 V CA -0.336 61.881 62.300 -0.139 0.000 0.870 55 V CB 0.523 32.258 31.823 -0.146 0.000 0.984 55 V HN 1.038 nan 8.190 nan 0.000 0.451 56 Q N 3.182 122.855 119.800 -0.213 0.000 2.534 56 Q HA 0.475 4.815 4.340 0.000 0.000 0.290 56 Q C -1.703 174.146 176.000 -0.251 0.000 0.991 56 Q CA -1.040 54.640 55.803 -0.205 0.000 0.783 56 Q CB 1.577 30.291 28.738 -0.041 0.000 1.470 56 Q HN 0.523 nan 8.270 nan 0.000 0.406 57 W N 1.402 122.729 121.300 0.045 0.000 2.218 57 W HA 0.183 4.843 4.660 0.000 0.000 0.326 57 W C 1.606 178.185 176.519 0.099 0.000 1.276 57 W CA 0.469 57.855 57.345 0.068 0.000 1.210 57 W CB 1.382 30.896 29.460 0.090 0.000 1.143 57 W HN 0.931 nan 8.180 nan 0.000 0.563 58 S N -0.003 115.941 115.700 0.408 0.000 2.406 58 S HA -0.066 4.404 4.470 0.000 0.000 0.228 58 S C 0.083 174.842 174.600 0.263 0.000 1.020 58 S CA 0.764 59.146 58.200 0.303 0.000 0.965 58 S CB -0.037 63.361 63.200 0.330 0.000 0.798 58 S HN 0.492 nan 8.310 nan 0.000 0.488 59 D N 2.090 122.677 120.400 0.312 0.000 2.738 59 D HA 0.444 5.084 4.640 0.000 0.000 0.237 59 D C -2.852 173.588 176.300 0.233 0.000 1.123 59 D CA -1.423 52.724 54.000 0.245 0.000 0.856 59 D CB 2.435 43.382 40.800 0.246 0.000 1.552 59 D HN 0.195 nan 8.370 nan 0.000 0.480 60 P HA 0.269 nan 4.420 nan 0.000 0.277 60 P C -0.117 177.121 177.300 -0.103 0.000 1.271 60 P CA -0.554 62.570 63.100 0.040 0.000 0.795 60 P CB 1.347 33.062 31.700 0.025 0.000 1.101 61 L N 1.519 122.586 121.223 -0.260 0.000 2.426 61 L HA 0.245 4.585 4.340 0.000 0.000 0.271 61 L C -1.323 175.324 176.870 -0.373 0.000 1.169 61 L CA -1.579 52.914 54.840 -0.579 0.000 0.836 61 L CB -0.083 41.679 42.059 -0.494 0.000 1.112 61 L HN 0.347 nan 8.230 nan 0.000 0.465 62 P HA 0.228 nan 4.420 nan 0.000 0.293 62 P C -1.148 176.076 177.300 -0.128 0.000 1.304 62 P CA -0.625 62.377 63.100 -0.165 0.000 0.767 62 P CB 0.849 32.495 31.700 -0.090 0.000 1.247 63 E N -0.964 119.230 120.200 -0.010 0.000 2.183 63 E HA 0.405 4.755 4.350 0.000 0.000 0.271 63 E C -0.908 175.746 176.600 0.089 0.000 0.919 63 E CA -0.654 55.749 56.400 0.006 0.000 0.781 63 E CB 1.295 31.000 29.700 0.009 0.000 1.140 63 E HN 0.309 nan 8.360 nan 0.000 0.402 64 c N 2.916 121.538 118.600 0.036 0.000 2.281 64 c HA 0.427 4.997 4.570 0.000 0.000 0.325 64 c C 0.139 174.340 174.090 0.185 0.000 1.282 64 c CA -0.674 55.720 56.329 0.108 0.000 1.640 64 c CB -0.369 42.117 42.510 -0.041 0.000 2.288 64 c HN 0.613 nan 8.230 nan 0.000 0.507 65 R N 1.864 122.549 120.500 0.308 0.000 2.711 65 R HA 0.369 4.709 4.340 0.000 0.000 0.284 65 R C 0.579 176.998 176.300 0.198 0.000 0.968 65 R CA -0.611 55.615 56.100 0.211 0.000 0.924 65 R CB 1.954 32.223 30.300 -0.051 0.000 1.162 65 R HN 0.816 nan 8.270 nan 0.000 0.465 66 E N 2.149 122.365 120.200 0.026 0.000 2.931 66 E HA 0.060 4.410 4.350 0.000 0.000 0.396 66 E C -0.421 176.001 176.600 -0.297 0.000 0.760 66 E CA 0.696 56.882 56.400 -0.355 0.000 2.407 66 E CB 0.304 29.803 29.700 -0.334 0.000 1.219 66 E HN 0.424 nan 8.360 nan 0.000 0.546 67 I N -0.735 119.528 120.570 -0.511 0.000 2.327 67 I HA -0.010 4.160 4.170 0.000 0.000 0.312 67 I C -1.854 173.936 176.117 -0.546 0.000 2.217 67 I CA -0.610 60.449 61.300 -0.402 0.000 1.046 67 I CB 0.284 38.121 38.000 -0.271 0.000 1.835 67 I HN 0.334 nan 8.210 nan 0.000 0.586 68 Y N 4.130 124.428 120.300 -0.004 0.000 2.393 68 Y HA 0.551 5.101 4.550 0.000 0.000 0.341 68 Y C 0.451 176.329 175.900 -0.037 0.000 0.988 68 Y CA -0.604 57.506 58.100 0.016 0.000 1.078 68 Y CB 1.633 40.146 38.460 0.088 0.000 1.203 68 Y HN 0.516 nan 8.280 nan 0.000 0.453 69 c N 5.316 123.940 118.600 0.041 0.000 2.649 69 c HA 0.311 4.881 4.570 0.000 0.000 0.377 69 c C -1.455 172.680 174.090 0.076 0.000 1.321 69 c CA -0.727 55.488 56.329 -0.190 0.000 2.368 69 c CB -0.096 41.886 42.510 -0.881 0.000 2.597 69 c HN 0.601 nan 8.230 nan 0.000 0.678 70 P HA 0.282 nan 4.420 nan 0.000 0.279 70 P C -1.008 176.578 177.300 0.478 0.000 1.282 70 P CA -0.133 63.123 63.100 0.260 0.000 0.788 70 P CB 0.379 32.210 31.700 0.219 0.000 1.139 71 A N 1.274 124.286 122.820 0.319 0.000 2.498 71 A HA 0.312 4.632 4.320 0.000 0.000 0.239 71 A C -1.795 175.922 177.584 0.222 0.000 1.068 71 A CA -0.846 51.359 52.037 0.280 0.000 0.766 71 A CB -1.492 17.589 19.000 0.135 0.000 1.003 71 A HN 0.421 nan 8.150 nan 0.000 0.497 72 P HA 0.213 nan 4.420 nan 0.000 0.269 72 P C -2.548 174.581 177.300 -0.286 0.000 1.215 72 P CA -0.967 61.766 63.100 -0.611 0.000 0.780 72 P CB -0.329 30.741 31.700 -1.050 0.000 0.898 73 P HA 0.150 nan 4.420 nan 0.000 0.272 73 P C -0.269 177.016 177.300 -0.024 0.000 1.223 73 P CA 0.060 63.099 63.100 -0.102 0.000 0.784 73 P CB 0.724 32.359 31.700 -0.108 0.000 0.923 74 Q N 0.711 120.496 119.800 -0.025 0.000 2.260 74 Q HA 0.537 4.877 4.340 0.000 0.000 0.238 74 Q C 0.175 176.141 176.000 -0.056 0.000 0.948 74 Q CA -0.726 55.079 55.803 0.004 0.000 0.895 74 Q CB 1.099 29.824 28.738 -0.022 0.000 1.218 74 Q HN 0.481 nan 8.270 nan 0.000 0.470 75 I N -2.193 118.335 120.570 -0.071 0.000 2.646 75 I HA 0.472 4.642 4.170 0.000 0.000 0.299 75 I C -0.758 175.271 176.117 -0.146 0.000 1.036 75 I CA -1.182 60.014 61.300 -0.173 0.000 1.074 75 I CB 1.877 39.683 38.000 -0.324 0.000 1.258 75 I HN 0.301 nan 8.210 nan 0.000 0.430 76 D N 4.820 125.125 120.400 -0.159 0.000 2.424 76 D HA 0.067 4.707 4.640 0.000 0.000 0.244 76 D C 0.277 176.405 176.300 -0.287 0.000 1.134 76 D CA 0.641 54.534 54.000 -0.179 0.000 0.881 76 D CB 0.511 41.224 40.800 -0.145 0.000 1.191 76 D HN 0.701 nan 8.370 nan 0.000 0.445 77 N N 0.667 119.150 118.700 -0.361 0.000 2.741 77 N HA -0.159 4.581 4.740 0.000 0.000 0.250 77 N C 0.275 175.504 175.510 -0.469 0.000 1.115 77 N CA 1.278 53.946 53.050 -0.637 0.000 0.724 77 N CB -1.048 36.577 38.487 -1.437 0.000 1.090 77 N HN 0.611 nan 8.380 nan 0.000 0.558 78 G N -0.493 108.167 108.800 -0.233 0.000 2.949 78 G HA2 0.839 4.799 3.960 0.000 0.000 0.285 78 G HA3 0.839 4.799 3.960 0.000 0.000 0.285 78 G C -1.007 173.875 174.900 -0.031 0.000 1.395 78 G CA -0.547 44.490 45.100 -0.105 0.000 0.901 78 G HN 0.178 nan 8.290 nan 0.000 0.519 79 I N -0.828 119.762 120.570 0.033 0.000 2.894 79 I HA 0.560 4.730 4.170 0.000 0.000 0.302 79 I C -1.083 175.040 176.117 0.012 0.000 1.188 79 I CA -1.337 59.974 61.300 0.018 0.000 1.014 79 I CB 2.320 40.314 38.000 -0.009 0.000 1.242 79 I HN 0.368 nan 8.210 nan 0.000 0.430 80 I N 5.992 126.509 120.570 -0.088 0.000 2.371 80 I HA 0.173 4.343 4.170 0.000 0.000 0.290 80 I C -0.092 175.910 176.117 -0.192 0.000 1.028 80 I CA -0.529 60.588 61.300 -0.304 0.000 1.345 80 I CB 1.029 38.819 38.000 -0.351 0.000 1.407 80 I HN 0.451 nan 8.210 nan 0.000 0.501 81 Q N 5.255 124.934 119.800 -0.202 0.000 2.286 81 Q HA 0.158 4.498 4.340 0.000 0.000 0.267 81 Q C 0.897 176.850 176.000 -0.079 0.000 1.028 81 Q CA 0.087 55.828 55.803 -0.103 0.000 0.901 81 Q CB 0.992 29.686 28.738 -0.074 0.000 1.183 81 Q HN 0.994 nan 8.270 nan 0.000 0.392 82 G N 2.922 111.698 108.800 -0.041 0.000 2.366 82 G HA2 -0.326 3.634 3.960 0.000 0.000 0.299 82 G HA3 -0.326 3.634 3.960 0.000 0.000 0.299 82 G C 0.092 174.997 174.900 0.009 0.000 1.020 82 G CA 0.694 45.785 45.100 -0.014 0.000 1.026 82 G HN 0.694 nan 8.290 nan 0.000 0.512 83 E N -0.081 120.116 120.200 -0.004 0.000 2.414 83 E HA 0.371 4.721 4.350 0.000 0.000 0.263 83 E C 1.157 177.785 176.600 0.046 0.000 1.000 83 E CA 0.306 56.734 56.400 0.047 0.000 0.914 83 E CB 0.311 30.009 29.700 -0.003 0.000 0.948 83 E HN 0.807 nan 8.360 nan 0.000 0.444 84 R N 2.557 123.100 120.500 0.072 0.000 3.015 84 R HA 0.466 4.806 4.340 0.000 0.000 0.258 84 R C -0.959 175.202 176.300 -0.232 0.000 1.172 84 R CA -0.955 55.085 56.100 -0.100 0.000 1.003 84 R CB 0.696 30.904 30.300 -0.154 0.000 1.326 84 R HN 0.258 nan 8.270 nan 0.000 0.449 85 D N -0.571 119.631 120.400 -0.330 0.000 2.494 85 D HA 0.283 4.923 4.640 0.000 0.000 0.259 85 D C -0.640 175.317 176.300 -0.571 0.000 1.109 85 D CA -0.334 53.392 54.000 -0.457 0.000 1.040 85 D CB 0.501 40.969 40.800 -0.552 0.000 1.175 85 D HN 0.731 nan 8.370 nan 0.000 0.584 86 H N -1.124 117.689 119.070 -0.428 0.000 2.680 86 H HA -0.210 4.346 4.556 0.000 0.000 0.328 86 H C -0.942 174.253 175.328 -0.223 0.000 1.139 86 H CA 0.193 55.901 56.048 -0.565 0.000 1.124 86 H CB -1.897 27.463 29.762 -0.670 0.000 1.584 86 H HN 0.223 nan 8.280 nan 0.000 0.410 87 Y N 0.706 121.132 120.300 0.210 0.000 2.539 87 Y HA 0.354 4.904 4.550 0.000 0.000 0.352 87 Y C 1.394 177.450 175.900 0.261 0.000 1.004 87 Y CA 0.432 58.675 58.100 0.237 0.000 1.278 87 Y CB 0.952 39.581 38.460 0.281 0.000 1.136 87 Y HN 0.522 nan 8.280 nan 0.000 0.528 88 G N 1.768 110.791 108.800 0.373 0.000 2.537 88 G HA2 0.127 4.087 3.960 0.000 0.000 0.297 88 G HA3 0.127 4.087 3.960 0.000 0.000 0.297 88 G C -1.343 173.625 174.900 0.114 0.000 1.310 88 G CA -0.678 44.545 45.100 0.204 0.000 1.027 88 G HN 0.544 nan 8.290 nan 0.000 0.505 89 Y N 0.047 120.292 120.300 -0.092 0.000 2.717 89 Y HA 0.183 4.733 4.550 0.000 0.000 0.330 89 Y C 1.403 177.291 175.900 -0.019 0.000 1.217 89 Y CA 0.590 58.633 58.100 -0.096 0.000 1.506 89 Y CB 0.444 38.807 38.460 -0.161 0.000 1.268 89 Y HN 0.679 nan 8.280 nan 0.000 0.561 90 R N 0.698 120.913 120.500 -0.475 0.000 3.603 90 R HA -0.236 4.105 4.340 0.000 0.000 0.479 90 R C -0.253 176.037 176.300 -0.017 0.000 0.745 90 R CA 1.451 57.320 56.100 -0.385 0.000 1.476 90 R CB -1.756 28.236 30.300 -0.514 0.000 2.147 90 R HN 0.902 nan 8.270 nan 0.000 0.447 91 Q N 0.443 120.288 119.800 0.074 0.000 2.417 91 Q HA 0.478 4.818 4.340 0.000 0.000 0.241 91 Q C 0.280 176.445 176.000 0.276 0.000 1.008 91 Q CA 0.537 56.461 55.803 0.203 0.000 0.901 91 Q CB 1.250 30.161 28.738 0.288 0.000 1.259 91 Q HN 0.367 nan 8.270 nan 0.000 0.489 92 S N -0.423 115.415 115.700 0.230 0.000 2.638 92 S HA 0.740 5.210 4.470 0.000 0.000 0.302 92 S C -0.753 173.819 174.600 -0.047 0.000 1.096 92 S CA -0.861 57.372 58.200 0.056 0.000 0.953 92 S CB 1.619 64.706 63.200 -0.188 0.000 1.107 92 S HN 0.316 nan 8.310 nan 0.000 0.503 93 V N 2.011 121.749 119.914 -0.294 0.000 2.540 93 V HA 0.733 4.853 4.120 0.000 0.000 0.302 93 V C 0.053 175.832 176.094 -0.525 0.000 1.035 93 V CA -0.360 61.632 62.300 -0.512 0.000 0.873 93 V CB 1.856 33.103 31.823 -0.959 0.000 0.992 93 V HN 1.209 nan 8.190 nan 0.000 0.428 94 T N 1.604 115.886 114.554 -0.452 0.000 2.912 94 T HA 0.804 5.154 4.350 0.000 0.000 0.288 94 T C -1.113 173.341 174.700 -0.411 0.000 1.030 94 T CA -0.630 61.272 62.100 -0.330 0.000 1.020 94 T CB 1.689 70.486 68.868 -0.118 0.000 1.056 94 T HN 0.326 nan 8.240 nan 0.000 0.480 95 Y N -0.162 120.080 120.300 -0.097 0.000 2.562 95 Y HA 0.756 5.306 4.550 0.000 0.000 0.343 95 Y C 0.249 176.141 175.900 -0.014 0.000 1.025 95 Y CA -1.081 56.973 58.100 -0.076 0.000 1.082 95 Y CB 2.285 40.681 38.460 -0.107 0.000 1.264 95 Y HN 1.144 nan 8.280 nan 0.000 0.478 96 A N 0.477 123.388 122.820 0.151 0.000 2.498 96 A HA 0.743 5.063 4.320 0.000 0.000 0.298 96 A C -1.324 176.299 177.584 0.065 0.000 1.075 96 A CA -0.666 51.425 52.037 0.090 0.000 0.714 96 A CB 0.613 19.645 19.000 0.053 0.000 1.299 96 A HN 0.826 nan 8.150 nan 0.000 0.407 97 c N 1.325 119.957 118.600 0.053 0.000 2.382 97 c HA 0.479 5.049 4.570 0.000 0.000 0.363 97 c C 0.687 174.815 174.090 0.064 0.000 1.213 97 c CA -0.802 55.549 56.329 0.037 0.000 2.363 97 c CB 0.406 42.965 42.510 0.081 0.000 2.397 97 c HN 0.892 nan 8.230 nan 0.000 0.573 98 N N 1.341 120.072 118.700 0.051 0.000 2.354 98 N HA 0.126 4.866 4.740 0.000 0.000 0.246 98 N C -0.126 175.538 175.510 0.256 0.000 1.285 98 N CA -0.190 52.934 53.050 0.122 0.000 0.925 98 N CB 0.331 38.862 38.487 0.072 0.000 1.174 98 N HN 0.600 nan 8.380 nan 0.000 0.478 99 K N 0.123 120.631 120.400 0.180 0.000 2.484 99 K HA 0.085 4.405 4.320 0.000 0.000 0.280 99 K C 0.745 177.432 176.600 0.145 0.000 1.013 99 K CA 0.909 57.273 56.287 0.128 0.000 1.029 99 K CB -0.202 32.341 32.500 0.073 0.000 0.902 99 K HN 0.723 nan 8.250 nan 0.000 0.481 100 G N 3.203 112.006 108.800 0.005 0.000 2.194 100 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 100 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 100 G C -0.385 174.213 174.900 -0.503 0.000 0.987 100 G CA -0.066 44.880 45.100 -0.256 0.000 0.635 100 G HN 0.524 nan 8.290 nan 0.000 0.520 101 F N 1.003 120.949 119.950 -0.007 0.000 2.577 101 F HA 0.732 5.259 4.527 0.000 0.000 0.318 101 F C 0.551 176.346 175.800 -0.009 0.000 1.065 101 F CA -0.121 57.873 58.000 -0.009 0.000 0.929 101 F CB 2.320 41.314 39.000 -0.011 0.000 1.237 101 F HN 0.205 nan 8.300 nan 0.000 0.468 102 T N -0.044 114.613 114.554 0.172 0.000 2.863 102 T HA 0.592 4.942 4.350 0.000 0.000 0.285 102 T C -0.658 174.089 174.700 0.078 0.000 1.009 102 T CA -0.837 61.317 62.100 0.090 0.000 0.989 102 T CB 1.624 70.518 68.868 0.044 0.000 1.004 102 T HN 0.729 nan 8.240 nan 0.000 0.455 103 M N 3.468 123.099 119.600 0.051 0.000 2.274 103 M HA 0.678 5.158 4.480 0.000 0.000 0.344 103 M C -1.304 175.008 176.300 0.019 0.000 1.161 103 M CA -0.903 54.415 55.300 0.030 0.000 1.126 103 M CB 0.784 33.403 32.600 0.031 0.000 1.522 103 M HN 0.843 nan 8.290 nan 0.000 0.461 104 I N 3.841 124.414 120.570 0.004 0.000 2.619 104 I HA 0.773 4.943 4.170 0.000 0.000 0.292 104 I C -0.295 175.816 176.117 -0.009 0.000 1.100 104 I CA 0.243 61.544 61.300 0.003 0.000 1.043 104 I CB 1.890 39.891 38.000 0.002 0.000 1.239 104 I HN 0.885 nan 8.210 nan 0.000 0.420 105 G N 5.527 114.329 108.800 0.004 0.000 2.422 105 G HA2 -0.076 3.884 3.960 0.000 0.000 0.607 105 G HA3 -0.076 3.884 3.960 0.000 0.000 0.607 105 G C -1.290 173.627 174.900 0.029 0.000 1.270 105 G CA -0.893 44.207 45.100 -0.000 0.000 0.992 105 G HN 0.591 nan 8.290 nan 0.000 0.499 106 E N 0.492 120.705 120.200 0.023 0.000 2.316 106 E HA 0.271 4.621 4.350 0.000 0.000 0.275 106 E C 1.280 177.912 176.600 0.053 0.000 1.029 106 E CA 0.345 56.778 56.400 0.054 0.000 0.871 106 E CB 0.900 30.612 29.700 0.021 0.000 1.022 106 E HN 0.816 nan 8.360 nan 0.000 0.418 107 H N 0.108 119.185 119.070 0.012 0.000 2.547 107 H HA 0.075 4.631 4.556 0.000 0.000 0.272 107 H C 0.283 175.640 175.328 0.049 0.000 0.989 107 H CA 0.361 56.428 56.048 0.033 0.000 1.214 107 H CB 0.379 30.157 29.762 0.027 0.000 1.389 107 H HN 0.250 nan 8.280 nan 0.000 0.577 108 S N 0.802 116.155 115.700 -0.579 0.000 2.548 108 S HA 0.565 5.035 4.470 0.000 0.000 0.286 108 S C -0.422 173.889 174.600 -0.482 0.000 1.098 108 S CA -0.825 57.028 58.200 -0.578 0.000 0.930 108 S CB 2.154 64.846 63.200 -0.846 0.000 1.070 108 S HN 0.476 nan 8.310 nan 0.000 0.480 109 I N -0.825 119.463 120.570 -0.470 0.000 2.846 109 I HA 0.794 4.964 4.170 0.000 0.000 0.307 109 I C -1.783 174.121 176.117 -0.355 0.000 1.053 109 I CA -1.436 59.687 61.300 -0.294 0.000 1.050 109 I CB 1.635 39.603 38.000 -0.053 0.000 1.239 109 I HN 0.699 nan 8.210 nan 0.000 0.439 110 Y N 2.194 122.654 120.300 0.266 0.000 2.536 110 Y HA 0.488 5.038 4.550 0.000 0.000 0.347 110 Y C -0.133 175.870 175.900 0.172 0.000 1.000 110 Y CA -0.947 57.290 58.100 0.228 0.000 1.051 110 Y CB 1.598 40.091 38.460 0.055 0.000 1.259 110 Y HN 0.770 nan 8.280 nan 0.000 0.468 111 c N 2.390 121.022 118.600 0.054 0.000 2.482 111 c HA 0.634 5.204 4.570 0.000 0.000 0.378 111 c C 0.496 174.553 174.090 -0.054 0.000 1.284 111 c CA 0.357 56.475 56.329 -0.352 0.000 1.826 111 c CB -1.120 41.111 42.510 -0.464 0.000 2.473 111 c HN 0.897 nan 8.230 nan 0.000 0.562 112 T N 3.652 118.196 114.554 -0.016 0.000 2.807 112 T HA 0.708 5.058 4.350 0.000 0.000 0.277 112 T C -1.109 173.643 174.700 0.086 0.000 1.006 112 T CA -0.435 61.763 62.100 0.163 0.000 1.006 112 T CB 1.517 70.464 68.868 0.132 0.000 1.274 112 T HN 0.583 nan 8.240 nan 0.000 0.569 113 V N 1.880 121.825 119.914 0.053 0.000 2.540 113 V HA 0.749 4.869 4.120 0.000 0.000 0.302 113 V C 0.262 176.319 176.094 -0.061 0.000 1.035 113 V CA -0.811 61.432 62.300 -0.094 0.000 0.873 113 V CB 0.985 32.638 31.823 -0.285 0.000 0.992 113 V HN 1.093 nan 8.190 nan 0.000 0.428 114 N N 1.498 120.166 118.700 -0.054 0.000 2.461 114 N HA 0.561 5.301 4.740 0.000 0.000 0.284 114 N C 0.395 175.881 175.510 -0.040 0.000 1.049 114 N CA 0.153 53.183 53.050 -0.034 0.000 0.889 114 N CB 1.320 nan 38.487 nan 0.000 1.365 114 N HN 1.742 nan 8.380 nan 0.000 0.499 115 N N -0.499 118.175 118.700 -0.044 0.000 2.754 115 N HA 0.169 4.909 4.740 0.000 0.000 0.248 115 N C 1.139 176.617 175.510 -0.053 0.000 1.093 115 N CA 2.353 55.377 53.050 -0.043 0.000 0.699 115 N CB -2.379 nan 38.487 nan 0.000 1.016 115 N HN 2.563 nan 8.380 nan 0.000 0.552 116 D N -5.251 115.106 120.400 -0.072 0.000 2.911 116 D HA 0.390 5.030 4.640 0.000 0.000 0.199 116 D C 0.568 176.832 176.300 -0.060 0.000 1.041 116 D CA 2.559 56.515 54.000 -0.073 0.000 1.013 116 D CB -2.415 nan 40.800 nan 0.000 1.093 116 D HN 2.678 nan 8.370 nan 0.000 0.431 117 E N -0.500 119.666 120.200 -0.057 0.000 2.212 117 E HA 0.721 5.071 4.350 0.000 0.000 0.268 117 E C 0.470 177.029 176.600 -0.068 0.000 0.902 117 E CA -0.058 56.315 56.400 -0.045 0.000 0.779 117 E CB 1.462 nan 29.700 nan 0.000 1.172 117 E HN 1.732 nan 8.360 nan 0.000 0.409 118 G N 1.237 109.991 108.800 -0.078 0.000 2.361 118 G HA2 0.484 4.444 3.960 0.000 0.000 0.260 118 G HA3 0.484 4.444 3.960 0.000 0.000 0.260 118 G C -0.288 174.527 174.900 -0.141 0.000 1.261 118 G CA 0.005 45.034 45.100 -0.120 0.000 0.897 118 G HN 0.570 nan 8.290 nan 0.000 0.499 119 E N 0.841 120.944 120.200 -0.163 0.000 2.331 119 E HA 0.221 4.571 4.350 0.000 0.000 0.275 119 E C -1.159 175.344 176.600 -0.162 0.000 0.895 119 E CA -0.724 55.600 56.400 -0.128 0.000 0.753 119 E CB 2.000 31.692 29.700 -0.014 0.000 1.216 119 E HN 0.601 nan 8.360 nan 0.000 0.434 120 W N 2.479 123.807 121.300 0.046 0.000 2.216 120 W HA 0.058 4.718 4.660 0.000 0.000 0.326 120 W C 1.502 178.049 176.519 0.048 0.000 1.319 120 W CA -0.166 57.200 57.345 0.036 0.000 1.213 120 W CB 0.661 30.123 29.460 0.002 0.000 1.171 120 W HN 0.560 nan 8.180 nan 0.000 0.557 121 S N 2.911 118.801 115.700 0.316 0.000 2.550 121 S HA 0.176 4.646 4.470 0.000 0.000 0.226 121 S C 1.205 175.915 174.600 0.184 0.000 1.418 121 S CA -0.065 58.273 58.200 0.231 0.000 1.057 121 S CB -1.002 62.379 63.200 0.302 0.000 0.743 121 S HN 0.705 nan 8.310 nan 0.000 0.458 122 G N 1.737 110.630 108.800 0.156 0.000 2.939 122 G HA2 0.315 4.275 3.960 0.000 0.000 0.257 122 G HA3 0.315 4.275 3.960 0.000 0.000 0.257 122 G C -2.262 172.676 174.900 0.064 0.000 1.259 122 G CA -0.473 44.686 45.100 0.098 0.000 0.928 122 G HN 0.734 nan 8.290 nan 0.000 0.615 123 P HA 0.253 nan 4.420 nan 0.000 0.278 123 P C -2.380 174.875 177.300 -0.076 0.000 1.238 123 P CA -1.149 61.940 63.100 -0.018 0.000 0.794 123 P CB 1.024 32.711 31.700 -0.022 0.000 0.955 124 P HA 0.212 nan 4.420 nan 0.000 0.272 124 P C -2.285 174.834 177.300 -0.301 0.000 1.230 124 P CA -1.346 61.566 63.100 -0.313 0.000 0.788 124 P CB -0.802 30.615 31.700 -0.471 0.000 0.949 125 P HA 0.236 nan 4.420 nan 0.000 0.274 125 P C -0.479 176.674 177.300 -0.245 0.000 1.256 125 P CA -0.041 62.920 63.100 -0.232 0.000 0.795 125 P CB 1.047 32.645 31.700 -0.171 0.000 1.038 126 E N -0.821 119.292 120.200 -0.144 0.000 2.227 126 E HA 0.441 4.791 4.350 0.000 0.000 0.268 126 E C -0.977 175.577 176.600 -0.077 0.000 0.907 126 E CA -0.723 55.606 56.400 -0.119 0.000 0.786 126 E CB 1.593 31.249 29.700 -0.074 0.000 1.191 126 E HN 0.358 nan 8.360 nan 0.000 0.411 127 c N 2.407 120.961 118.600 -0.078 0.000 2.322 127 c HA 0.510 5.080 4.570 0.000 0.000 0.324 127 c C -0.375 173.774 174.090 0.098 0.000 1.284 127 c CA -0.924 55.397 56.329 -0.013 0.000 1.606 127 c CB -0.014 42.422 42.510 -0.123 0.000 2.251 127 c HN 0.507 nan 8.230 nan 0.000 0.502 128 R N 2.009 122.626 120.500 0.195 0.000 2.562 128 R HA 0.664 5.005 4.340 0.000 0.000 0.298 128 R C 0.267 176.723 176.300 0.259 0.000 0.961 128 R CA -0.232 56.002 56.100 0.223 0.000 0.881 128 R CB 1.479 31.834 30.300 0.092 0.000 1.159 128 R HN 0.922 nan 8.270 nan 0.000 0.450 129 G N 0.000 108.906 108.800 0.177 0.000 5.446 129 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 129 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 129 G CA 0.000 44.948 45.100 -0.253 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925