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 1y8e_1_B DATA FIRST_RESID 2 DATA SEQUENCE cTIPSRPINM KFKNSVETDA NANYNIGDTI EYLcLPGYRK QKMGPIYAKc DATA SEQUENCE TGTGWTLFNQ cIKRRcPSPR DIDNGQLDIG GVDFGSSITY ScNSGYHLIG DATA SEQUENCE ESKSYcELGS TGSMVWNPEA PIcESVKcQS PPSISNGRHN GYEDFYTDGS DATA SEQUENCE VVTYScNSGY SLIGNSGVLc SGGEWSDPPT cQIVKcPHPT ISNGYLSSGF DATA SEQUENCE KRSYSYNDNV DFKcKYGYKL SGSSSSTcSP GNTWKPELPK cVR 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 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 173.970 174.090 -0.200 0.000 1.270 2 c CA 0.000 56.353 56.329 0.040 0.000 1.963 2 c CB 0.000 42.682 42.510 0.287 0.000 2.134 3 T N 1.383 115.610 114.554 -0.546 0.000 2.938 3 T HA 0.778 5.128 4.350 0.000 0.000 0.285 3 T C -0.239 173.756 174.700 -1.176 0.000 1.028 3 T CA -0.459 61.219 62.100 -0.703 0.000 1.005 3 T CB 0.781 69.296 68.868 -0.589 0.000 1.157 3 T HN 0.695 nan 8.240 nan 0.000 0.550 4 I N 1.057 121.218 120.570 -0.682 0.000 2.834 4 I HA 0.592 4.762 4.170 0.000 0.000 0.305 4 I C -2.165 173.756 176.117 -0.327 0.000 1.008 4 I CA -2.197 58.845 61.300 -0.430 0.000 1.273 4 I CB 0.264 38.161 38.000 -0.172 0.000 1.432 4 I HN 0.382 nan 8.210 nan 0.000 0.557 5 P HA 0.162 nan 4.420 nan 0.000 0.274 5 P C -0.911 176.464 177.300 0.124 0.000 1.260 5 P CA -0.419 62.839 63.100 0.264 0.000 0.793 5 P CB 0.387 32.297 31.700 0.350 0.000 1.048 6 S N -0.190 115.598 115.700 0.147 0.000 2.562 6 S HA 0.299 4.770 4.470 0.000 0.000 0.275 6 S C 1.156 175.780 174.600 0.040 0.000 1.281 6 S CA -0.748 57.494 58.200 0.069 0.000 1.045 6 S CB 1.693 64.926 63.200 0.056 0.000 0.962 6 S HN 0.428 nan 8.310 nan 0.000 0.503 7 R N 1.534 122.047 120.500 0.023 0.000 2.052 7 R HA 0.065 4.405 4.340 0.000 0.000 0.226 7 R C -1.533 174.771 176.300 0.007 0.000 1.145 7 R CA 0.088 56.202 56.100 0.023 0.000 0.952 7 R CB -1.404 28.906 30.300 0.015 0.000 0.847 7 R HN 0.471 nan 8.270 nan 0.000 0.431 8 P HA -0.140 nan 4.420 nan 0.000 0.264 8 P C -0.611 176.667 177.300 -0.037 0.000 1.156 8 P CA 0.914 63.999 63.100 -0.025 0.000 0.756 8 P CB 0.167 31.844 31.700 -0.039 0.000 0.764 9 I N 2.593 123.156 120.570 -0.011 0.000 2.696 9 I HA 0.010 4.180 4.170 0.000 0.000 0.284 9 I C 0.823 176.927 176.117 -0.022 0.000 1.129 9 I CA -0.041 61.262 61.300 0.006 0.000 1.410 9 I CB -0.056 37.960 38.000 0.027 0.000 1.399 9 I HN 0.424 nan 8.210 nan 0.000 0.579 10 N N 5.202 123.888 118.700 -0.023 0.000 2.621 10 N HA -0.157 4.583 4.740 0.000 0.000 0.269 10 N C -0.900 174.529 175.510 -0.136 0.000 1.154 10 N CA 0.665 53.686 53.050 -0.048 0.000 0.696 10 N CB -0.431 38.069 38.487 0.020 0.000 0.878 10 N HN 0.632 nan 8.380 nan 0.000 0.550 11 M N 0.323 119.752 119.600 -0.286 0.000 2.716 11 M HA 0.342 4.823 4.480 0.000 0.000 0.278 11 M C -0.861 175.078 176.300 -0.603 0.000 1.281 11 M CA -0.829 54.236 55.300 -0.391 0.000 0.814 11 M CB 1.831 34.209 32.600 -0.370 0.000 1.719 11 M HN 0.171 nan 8.290 nan 0.000 0.457 12 K N 0.513 120.609 120.400 -0.506 0.000 2.118 12 K HA 0.627 4.947 4.320 0.000 0.000 0.267 12 K C -1.624 174.753 176.600 -0.372 0.000 0.991 12 K CA -0.378 55.677 56.287 -0.386 0.000 0.916 12 K CB 0.795 33.108 32.500 -0.312 0.000 1.041 12 K HN 0.280 nan 8.250 nan 0.000 0.455 13 F N 0.661 120.660 119.950 0.082 0.000 2.541 13 F HA 0.431 4.959 4.527 0.000 0.000 0.331 13 F C 0.079 175.971 175.800 0.153 0.000 1.057 13 F CA -0.996 57.074 58.000 0.118 0.000 0.975 13 F CB 1.842 40.868 39.000 0.042 0.000 1.246 13 F HN 0.297 nan 8.300 nan 0.000 0.484 14 K N 1.334 121.911 120.400 0.294 0.000 2.307 14 K HA 0.456 4.777 4.320 0.000 0.000 0.263 14 K C -1.376 175.256 176.600 0.054 0.000 0.973 14 K CA -0.795 55.545 56.287 0.088 0.000 0.846 14 K CB 1.610 34.075 32.500 -0.059 0.000 1.100 14 K HN 0.482 nan 8.250 nan 0.000 0.438 15 N N 1.275 119.985 118.700 0.016 0.000 2.542 15 N HA 0.195 4.935 4.740 0.000 0.000 0.288 15 N C -2.110 173.383 175.510 -0.028 0.000 1.115 15 N CA -0.411 52.636 53.050 -0.004 0.000 0.924 15 N CB 1.505 39.997 38.487 0.009 0.000 1.526 15 N HN 0.555 nan 8.380 nan 0.000 0.515 16 S N 1.312 116.983 115.700 -0.049 0.000 2.603 16 S HA 0.388 4.858 4.470 0.000 0.000 0.274 16 S C 0.837 175.404 174.600 -0.055 0.000 1.168 16 S CA -0.261 57.903 58.200 -0.060 0.000 0.963 16 S CB 1.093 64.235 63.200 -0.096 0.000 1.078 16 S HN 0.392 nan 8.310 nan 0.000 0.477 17 V N 0.707 120.594 119.914 -0.046 0.000 0.981 17 V HA -0.377 3.743 4.120 0.000 0.000 0.109 17 V C 0.728 176.801 176.094 -0.034 0.000 1.808 17 V CA 2.487 64.763 62.300 -0.039 0.000 3.108 17 V CB -1.944 29.853 31.823 -0.044 0.000 0.850 17 V HN 0.964 nan 8.190 nan 0.000 0.689 18 E N 0.555 120.731 120.200 -0.040 0.000 2.130 18 E HA 0.446 4.796 4.350 0.000 0.000 0.284 18 E C -0.103 176.480 176.600 -0.028 0.000 1.018 18 E CA 0.216 56.597 56.400 -0.032 0.000 0.817 18 E CB 1.053 30.733 29.700 -0.033 0.000 1.078 18 E HN 0.529 nan 8.360 nan 0.000 0.396 19 T N 3.877 118.420 114.554 -0.019 0.000 3.029 19 T HA 0.271 4.622 4.350 0.000 0.000 0.346 19 T C -0.546 174.151 174.700 -0.005 0.000 1.211 19 T CA -0.781 61.310 62.100 -0.014 0.000 1.009 19 T CB 0.186 69.045 68.868 -0.015 0.000 1.084 19 T HN 0.258 nan 8.240 nan 0.000 0.536 20 D N 1.767 122.167 120.400 -0.000 0.000 2.392 20 D HA 0.628 5.268 4.640 0.000 0.000 0.246 20 D C -0.165 176.147 176.300 0.021 0.000 1.013 20 D CA -0.739 53.268 54.000 0.011 0.000 0.993 20 D CB 2.071 42.881 40.800 0.017 0.000 1.219 20 D HN 0.459 nan 8.370 nan 0.000 0.538 21 A N 1.444 124.279 122.820 0.026 0.000 2.959 21 A HA 0.251 4.572 4.320 0.000 0.000 0.280 21 A C -0.194 177.412 177.584 0.037 0.000 0.953 21 A CA -0.503 51.553 52.037 0.031 0.000 1.047 21 A CB -0.104 18.910 19.000 0.023 0.000 1.147 21 A HN 0.322 nan 8.150 nan 0.000 0.489 22 N N -0.093 118.635 118.700 0.046 0.000 2.453 22 N HA 0.752 5.492 4.740 0.000 0.000 0.290 22 N C -0.230 175.315 175.510 0.057 0.000 1.250 22 N CA -0.107 52.974 53.050 0.051 0.000 0.815 22 N CB 2.206 40.734 38.487 0.068 0.000 1.381 22 N HN 0.377 nan 8.380 nan 0.000 0.510 23 A N 0.419 123.255 122.820 0.027 0.000 2.264 23 A HA 0.489 4.809 4.320 0.000 0.000 0.304 23 A C -0.000 177.581 177.584 -0.004 0.000 1.100 23 A CA -0.552 51.485 52.037 -0.002 0.000 0.839 23 A CB 0.426 19.370 19.000 -0.093 0.000 1.121 23 A HN 0.665 nan 8.150 nan 0.000 0.496 24 N N -0.840 117.883 118.700 0.038 0.000 2.472 24 N HA 0.468 5.209 4.740 0.000 0.000 0.289 24 N C -1.234 174.229 175.510 -0.079 0.000 1.156 24 N CA 0.026 53.149 53.050 0.121 0.000 0.940 24 N CB 1.024 39.748 38.487 0.395 0.000 1.200 24 N HN 0.631 nan 8.380 nan 0.000 0.511 25 Y N -0.029 120.328 120.300 0.096 0.000 2.612 25 Y HA 0.190 4.740 4.550 0.000 0.000 0.334 25 Y C 0.530 176.469 175.900 0.065 0.000 1.227 25 Y CA -0.801 57.336 58.100 0.061 0.000 1.356 25 Y CB 0.722 39.206 38.460 0.040 0.000 1.534 25 Y HN 0.564 nan 8.280 nan 0.000 0.576 26 N N -0.614 118.218 118.700 0.220 0.000 2.443 26 N HA 0.464 5.205 4.740 0.000 0.000 0.295 26 N C -1.351 174.225 175.510 0.109 0.000 1.076 26 N CA -0.626 52.501 53.050 0.128 0.000 0.919 26 N CB 1.031 39.571 38.487 0.088 0.000 1.176 26 N HN 0.595 nan 8.380 nan 0.000 0.487 27 I N 0.007 120.628 120.570 0.086 0.000 7.474 27 I HA -0.187 3.984 4.170 0.000 0.000 0.126 27 I C 0.130 176.282 176.117 0.058 0.000 1.805 27 I CA 1.098 62.435 61.300 0.062 0.000 2.128 27 I CB -1.530 36.496 38.000 0.043 0.000 3.592 27 I HN 1.055 nan 8.210 nan 0.000 0.196 28 G N 3.150 111.990 108.800 0.066 0.000 2.667 28 G HA2 0.360 4.320 3.960 0.000 0.000 0.244 28 G HA3 0.360 4.320 3.960 0.000 0.000 0.244 28 G C -1.315 173.614 174.900 0.049 0.000 3.242 28 G CA -0.701 44.427 45.100 0.046 0.000 0.634 28 G HN 0.343 nan 8.290 nan 0.000 0.410 29 D N 0.982 121.389 120.400 0.012 0.000 2.927 29 D HA 0.494 5.134 4.640 0.000 0.000 0.219 29 D C -0.860 175.373 176.300 -0.112 0.000 1.248 29 D CA -0.213 53.763 54.000 -0.040 0.000 0.861 29 D CB 2.452 43.264 40.800 0.021 0.000 1.677 29 D HN 0.160 nan 8.370 nan 0.000 0.511 30 T N 2.634 117.076 114.554 -0.187 0.000 2.864 30 T HA 0.454 4.804 4.350 0.000 0.000 0.310 30 T C 0.233 174.738 174.700 -0.326 0.000 1.040 30 T CA -0.460 61.513 62.100 -0.212 0.000 0.977 30 T CB 0.610 69.369 68.868 -0.181 0.000 0.976 30 T HN 0.224 nan 8.240 nan 0.000 0.459 31 I N 2.933 123.291 120.570 -0.355 0.000 2.420 31 I HA 0.358 4.528 4.170 0.000 0.000 0.282 31 I C 0.131 175.999 176.117 -0.414 0.000 1.019 31 I CA -0.644 60.339 61.300 -0.529 0.000 1.130 31 I CB 1.695 39.202 38.000 -0.821 0.000 1.262 31 I HN 0.496 nan 8.210 nan 0.000 0.454 32 E N 5.478 125.464 120.200 -0.356 0.000 2.156 32 E HA 0.434 4.784 4.350 0.000 0.000 0.279 32 E C -1.551 174.928 176.600 -0.200 0.000 0.965 32 E CA -0.567 55.767 56.400 -0.110 0.000 0.789 32 E CB 1.826 31.457 29.700 -0.115 0.000 1.098 32 E HN 0.319 nan 8.360 nan 0.000 0.397 33 Y N 2.013 122.374 120.300 0.102 0.000 2.409 33 Y HA 0.475 5.025 4.550 0.000 0.000 0.339 33 Y C -0.064 175.865 175.900 0.048 0.000 1.033 33 Y CA -0.669 57.456 58.100 0.040 0.000 1.094 33 Y CB 1.209 39.668 38.460 -0.003 0.000 1.210 33 Y HN 0.323 nan 8.280 nan 0.000 0.456 34 L N 2.256 123.619 121.223 0.233 0.000 2.388 34 L HA 0.698 5.038 4.340 0.000 0.000 0.264 34 L C -0.989 175.954 176.870 0.122 0.000 0.998 34 L CA -0.431 54.497 54.840 0.147 0.000 0.817 34 L CB 2.077 44.209 42.059 0.121 0.000 1.338 34 L HN 0.700 nan 8.230 nan 0.000 0.414 35 c N 1.422 120.059 118.600 0.062 0.000 3.161 35 c HA 0.563 5.133 4.570 0.000 0.000 0.330 35 c C -0.201 173.895 174.090 0.009 0.000 1.396 35 c CA -0.797 55.523 56.329 -0.015 0.000 1.536 35 c CB 2.076 44.545 42.510 -0.069 0.000 1.978 35 c HN 0.477 nan 8.230 nan 0.000 0.454 36 L N 1.958 123.151 121.223 -0.050 0.000 2.466 36 L HA 0.242 4.582 4.340 0.000 0.000 0.257 36 L C -0.965 175.997 176.870 0.154 0.000 1.189 36 L CA -0.752 54.124 54.840 0.059 0.000 0.813 36 L CB -0.376 41.724 42.059 0.067 0.000 1.118 36 L HN 0.481 nan 8.230 nan 0.000 0.471 37 P HA -0.196 nan 4.420 nan 0.000 0.214 37 P C 0.354 177.718 177.300 0.107 0.000 1.099 37 P CA 1.548 64.707 63.100 0.100 0.000 0.976 37 P CB 0.058 31.806 31.700 0.080 0.000 0.774 38 G N -1.944 106.926 108.800 0.116 0.000 2.800 38 G HA2 0.475 4.435 3.960 0.000 0.000 0.340 38 G HA3 0.475 4.435 3.960 0.000 0.000 0.340 38 G C -1.456 173.462 174.900 0.029 0.000 1.089 38 G CA 0.103 45.233 45.100 0.050 0.000 1.144 38 G HN 0.083 nan 8.290 nan 0.000 0.461 39 Y N 1.056 121.341 120.300 -0.025 0.000 2.513 39 Y HA 0.543 5.093 4.550 0.000 0.000 0.340 39 Y C 0.037 175.896 175.900 -0.069 0.000 1.055 39 Y CA -1.056 57.024 58.100 -0.033 0.000 1.020 39 Y CB 2.051 40.501 38.460 -0.015 0.000 1.301 39 Y HN 0.334 nan 8.280 nan 0.000 0.453 40 R N 2.191 122.745 120.500 0.091 0.000 2.902 40 R HA 0.581 4.921 4.340 0.000 0.000 0.258 40 R C -0.829 175.490 176.300 0.032 0.000 1.071 40 R CA -1.081 55.017 56.100 -0.002 0.000 1.024 40 R CB 1.850 32.117 30.300 -0.054 0.000 1.184 40 R HN 0.645 nan 8.270 nan 0.000 0.492 41 K N 1.077 121.459 120.400 -0.030 0.000 2.168 41 K HA 0.326 4.646 4.320 0.000 0.000 0.239 41 K C -0.059 176.519 176.600 -0.037 0.000 0.999 41 K CA -0.919 55.343 56.287 -0.042 0.000 0.900 41 K CB 0.967 33.422 32.500 -0.075 0.000 1.111 41 K HN 0.187 nan 8.250 nan 0.000 0.452 42 Q N 1.281 121.056 119.800 -0.043 0.000 2.297 42 Q HA 0.154 4.494 4.340 0.000 0.000 0.269 42 Q C -0.959 175.029 176.000 -0.020 0.000 1.051 42 Q CA -0.554 55.233 55.803 -0.027 0.000 0.869 42 Q CB 1.616 30.339 28.738 -0.025 0.000 1.346 42 Q HN 0.392 nan 8.270 nan 0.000 0.457 43 K N 1.997 122.390 120.400 -0.011 0.000 2.319 43 K HA -0.015 4.305 4.320 0.000 0.000 0.277 43 K C 0.005 176.610 176.600 0.009 0.000 1.111 43 K CA 0.734 57.019 56.287 -0.003 0.000 1.093 43 K CB -0.111 32.387 32.500 -0.002 0.000 0.910 43 K HN 0.681 nan 8.250 nan 0.000 0.452 44 M N 1.598 121.213 119.600 0.026 0.000 1.495 44 M HA 0.077 4.557 4.480 0.000 0.000 0.219 44 M C -0.130 176.222 176.300 0.087 0.000 0.891 44 M CA 0.284 55.622 55.300 0.064 0.000 0.869 44 M CB 0.980 33.636 32.600 0.093 0.000 1.812 44 M HN 0.547 nan 8.290 nan 0.000 0.698 45 G N 0.069 108.908 108.800 0.065 0.000 2.760 45 G HA2 0.533 4.494 3.960 0.000 0.000 0.285 45 G HA3 0.533 4.494 3.960 0.000 0.000 0.285 45 G C -2.909 171.996 174.900 0.007 0.000 1.496 45 G CA -1.048 44.084 45.100 0.053 0.000 1.026 45 G HN -0.132 nan 8.290 nan 0.000 0.536 46 P HA -0.093 nan 4.420 nan 0.000 0.212 46 P C 1.383 178.650 177.300 -0.055 0.000 1.178 46 P CA 0.972 64.058 63.100 -0.024 0.000 0.915 46 P CB 0.079 31.770 31.700 -0.015 0.000 0.788 47 I N -5.546 115.007 120.570 -0.029 0.000 3.432 47 I HA 0.157 4.327 4.170 0.000 0.000 0.291 47 I C 0.676 176.760 176.117 -0.055 0.000 1.127 47 I CA -0.764 60.526 61.300 -0.017 0.000 0.962 47 I CB -0.308 37.724 38.000 0.054 0.000 1.550 47 I HN -0.172 nan 8.210 nan 0.000 0.736 48 Y N 0.742 121.043 120.300 0.001 0.000 2.258 48 Y HA 0.450 5.000 4.550 0.000 0.000 0.345 48 Y C 0.932 176.805 175.900 -0.044 0.000 1.303 48 Y CA -0.028 58.060 58.100 -0.020 0.000 1.537 48 Y CB 0.443 38.866 38.460 -0.063 0.000 1.383 48 Y HN 0.673 nan 8.280 nan 0.000 0.606 49 A N 1.949 124.808 122.820 0.064 0.000 2.440 49 A HA 0.331 4.651 4.320 0.000 0.000 0.251 49 A C -0.314 177.216 177.584 -0.090 0.000 1.089 49 A CA -0.391 51.609 52.037 -0.061 0.000 0.779 49 A CB -0.052 18.756 19.000 -0.320 0.000 1.022 49 A HN 0.719 nan 8.150 nan 0.000 0.492 50 K N 0.675 121.050 120.400 -0.042 0.000 2.267 50 K HA 0.496 4.816 4.320 0.000 0.000 0.246 50 K C -1.118 175.517 176.600 0.059 0.000 0.954 50 K CA -0.528 55.750 56.287 -0.014 0.000 0.824 50 K CB 2.055 34.558 32.500 0.004 0.000 1.167 50 K HN 0.723 nan 8.250 nan 0.000 0.431 51 c N 2.201 120.849 118.600 0.080 0.000 2.303 51 c HA 0.593 5.163 4.570 0.000 0.000 0.326 51 c C -0.188 173.970 174.090 0.113 0.000 1.285 51 c CA -0.002 56.438 56.329 0.184 0.000 1.675 51 c CB -0.329 42.291 42.510 0.183 0.000 2.289 51 c HN 0.784 nan 8.230 nan 0.000 0.512 52 T N 3.653 118.270 114.554 0.104 0.000 2.942 52 T HA 0.563 4.913 4.350 0.000 0.000 0.289 52 T C 0.438 175.165 174.700 0.044 0.000 1.044 52 T CA -0.317 61.817 62.100 0.056 0.000 1.023 52 T CB 1.502 70.389 68.868 0.033 0.000 1.123 52 T HN 0.957 nan 8.240 nan 0.000 0.512 53 G N 0.489 109.308 108.800 0.031 0.000 2.821 53 G HA2 0.457 4.417 3.960 0.000 0.000 0.289 53 G HA3 0.457 4.417 3.960 0.000 0.000 0.289 53 G C 0.391 175.292 174.900 0.001 0.000 0.771 53 G CA -0.091 45.022 45.100 0.021 0.000 1.908 53 G HN 0.836 nan 8.290 nan 0.000 0.539 54 T N -0.502 114.039 114.554 -0.022 0.000 5.004 54 T HA 0.044 4.394 4.350 0.000 0.000 0.287 54 T C 0.689 175.328 174.700 -0.102 0.000 2.035 54 T CA 0.186 62.257 62.100 -0.047 0.000 3.248 54 T CB -0.855 67.998 68.868 -0.026 0.000 0.558 54 T HN 1.438 nan 8.240 nan 0.000 0.568 55 G N 0.446 109.185 108.800 -0.101 0.000 2.646 55 G HA2 0.530 4.491 3.960 0.000 0.000 0.291 55 G HA3 0.530 4.491 3.960 0.000 0.000 0.291 55 G C -2.202 172.634 174.900 -0.106 0.000 1.445 55 G CA -0.397 44.573 45.100 -0.216 0.000 0.814 55 G HN 0.495 nan 8.290 nan 0.000 0.495 56 W N 1.150 122.409 121.300 -0.067 0.000 2.308 56 W HA 0.671 5.331 4.660 0.000 0.000 0.311 56 W C -0.033 176.344 176.519 -0.236 0.000 1.088 56 W CA -1.641 55.636 57.345 -0.112 0.000 1.309 56 W CB 0.666 30.074 29.460 -0.086 0.000 1.229 56 W HN 0.677 nan 8.180 nan 0.000 0.427 57 T N 2.333 116.814 114.554 -0.121 0.000 2.881 57 T HA 0.759 5.109 4.350 0.000 0.000 0.290 57 T C -0.992 173.420 174.700 -0.479 0.000 1.000 57 T CA -0.900 60.778 62.100 -0.702 0.000 0.978 57 T CB 1.303 69.574 68.868 -0.996 0.000 0.997 57 T HN 0.804 nan 8.240 nan 0.000 0.443 58 L N 2.935 123.845 121.223 -0.521 0.000 2.324 58 L HA 0.215 4.555 4.340 0.000 0.000 0.265 58 L C -0.712 176.170 176.870 0.018 0.000 1.315 58 L CA -0.814 53.958 54.840 -0.114 0.000 0.689 58 L CB -0.098 41.952 42.059 -0.015 0.000 0.918 58 L HN 0.772 nan 8.230 nan 0.000 0.553 59 F N 1.032 121.055 119.950 0.121 0.000 2.596 59 F HA -0.157 4.370 4.527 0.000 0.000 0.342 59 F C 1.475 177.250 175.800 -0.043 0.000 1.074 59 F CA 0.968 59.010 58.000 0.069 0.000 1.309 59 F CB 0.158 39.174 39.000 0.026 0.000 0.970 59 F HN 0.490 nan 8.300 nan 0.000 0.623 60 N N 1.782 120.531 118.700 0.082 0.000 2.509 60 N HA 0.415 5.155 4.740 0.000 0.000 0.287 60 N C -1.218 174.192 175.510 -0.167 0.000 1.121 60 N CA -0.737 52.142 53.050 -0.284 0.000 0.977 60 N CB 1.702 39.914 38.487 -0.458 0.000 1.167 60 N HN 0.636 nan 8.380 nan 0.000 0.476 61 Q N 0.975 120.636 119.800 -0.231 0.000 2.616 61 Q HA 0.166 4.507 4.340 0.000 0.000 0.254 61 Q C -2.121 173.805 176.000 -0.124 0.000 0.975 61 Q CA -0.625 55.094 55.803 -0.141 0.000 0.976 61 Q CB 1.636 30.329 28.738 -0.074 0.000 1.594 61 Q HN 0.783 nan 8.270 nan 0.000 0.425 62 c N 4.434 122.993 118.600 -0.070 0.000 2.397 62 c HA 0.895 5.465 4.570 0.000 0.000 0.325 62 c C -0.518 173.703 174.090 0.218 0.000 1.201 62 c CA -0.213 56.135 56.329 0.032 0.000 1.377 62 c CB -0.365 42.062 42.510 -0.137 0.000 2.038 62 c HN 0.727 nan 8.230 nan 0.000 0.457 63 I N 1.730 122.438 120.570 0.231 0.000 3.458 63 I HA 0.656 4.826 4.170 0.000 0.000 0.316 63 I C -1.253 174.828 176.117 -0.061 0.000 1.202 63 I CA -0.914 60.450 61.300 0.107 0.000 0.929 63 I CB 1.898 39.919 38.000 0.033 0.000 1.340 63 I HN 0.447 nan 8.210 nan 0.000 0.481 64 K N 1.719 122.031 120.400 -0.147 0.000 2.572 64 K HA 0.618 4.938 4.320 0.000 0.000 0.244 64 K C -1.355 175.193 176.600 -0.086 0.000 0.965 64 K CA -0.560 55.616 56.287 -0.186 0.000 0.943 64 K CB 1.079 33.401 32.500 -0.297 0.000 1.154 64 K HN 0.703 nan 8.250 nan 0.000 0.447 65 R N 2.871 123.341 120.500 -0.050 0.000 2.560 65 R HA 0.274 4.614 4.340 0.000 0.000 0.267 65 R C -1.152 175.156 176.300 0.014 0.000 1.150 65 R CA -0.781 55.313 56.100 -0.010 0.000 0.997 65 R CB 1.461 31.761 30.300 0.001 0.000 1.250 65 R HN 0.484 nan 8.270 nan 0.000 0.433 66 R N 0.493 121.019 120.500 0.043 0.000 2.719 66 R HA 0.507 4.848 4.340 0.000 0.000 0.233 66 R C -0.610 175.750 176.300 0.099 0.000 1.257 66 R CA -0.324 55.829 56.100 0.087 0.000 1.109 66 R CB 0.811 31.175 30.300 0.106 0.000 1.447 66 R HN 0.498 nan 8.270 nan 0.000 0.537 67 c N 2.727 121.398 118.600 0.118 0.000 2.319 67 c HA 0.658 5.228 4.570 0.000 0.000 0.335 67 c C -2.175 172.042 174.090 0.212 0.000 1.274 67 c CA -2.169 54.226 56.329 0.109 0.000 1.806 67 c CB 0.343 42.833 42.510 -0.034 0.000 2.329 67 c HN 0.566 nan 8.230 nan 0.000 0.524 68 P HA 0.248 nan 4.420 nan 0.000 0.277 68 P C -0.598 176.960 177.300 0.430 0.000 1.271 68 P CA -0.007 63.291 63.100 0.331 0.000 0.795 68 P CB 0.599 32.449 31.700 0.250 0.000 1.101 69 S N -0.403 115.409 115.700 0.187 0.000 2.632 69 S HA 0.510 4.980 4.470 0.000 0.000 0.271 69 S C -2.251 172.276 174.600 -0.122 0.000 1.260 69 S CA -1.217 57.049 58.200 0.110 0.000 1.010 69 S CB -0.463 62.771 63.200 0.056 0.000 0.965 69 S HN 0.335 nan 8.310 nan 0.000 0.534 70 P HA 0.189 nan 4.420 nan 0.000 0.276 70 P C -0.112 177.085 177.300 -0.172 0.000 1.235 70 P CA -0.491 62.397 63.100 -0.354 0.000 0.772 70 P CB 0.391 32.036 31.700 -0.092 0.000 0.871 71 R N 2.327 122.692 120.500 -0.225 0.000 2.756 71 R HA 0.134 4.474 4.340 0.000 0.000 0.264 71 R C -0.721 175.555 176.300 -0.040 0.000 1.026 71 R CA 0.367 56.394 56.100 -0.122 0.000 1.121 71 R CB -0.094 30.124 30.300 -0.138 0.000 0.999 71 R HN 0.425 nan 8.270 nan 0.000 0.449 72 D N 2.323 122.703 120.400 -0.032 0.000 2.412 72 D HA 0.231 4.872 4.640 0.000 0.000 0.224 72 D C 0.106 176.402 176.300 -0.007 0.000 1.093 72 D CA -0.402 53.589 54.000 -0.016 0.000 0.850 72 D CB 1.282 42.070 40.800 -0.020 0.000 1.046 72 D HN 0.359 nan 8.370 nan 0.000 0.507 73 I N 1.230 121.803 120.570 0.006 0.000 4.019 73 I HA 0.041 4.211 4.170 0.000 0.000 0.257 73 I C 1.564 177.683 176.117 0.003 0.000 1.421 73 I CA -0.260 61.041 61.300 0.002 0.000 0.967 73 I CB 0.802 38.806 38.000 0.006 0.000 1.591 73 I HN 0.210 nan 8.210 nan 0.000 0.671 74 D N 0.625 121.026 120.400 0.001 0.000 2.081 74 D HA -0.109 4.531 4.640 0.000 0.000 0.194 74 D C 0.062 176.377 176.300 0.025 0.000 0.986 74 D CA 1.564 55.575 54.000 0.017 0.000 0.837 74 D CB -0.061 40.751 40.800 0.020 0.000 0.985 74 D HN 0.398 nan 8.370 nan 0.000 0.448 75 N N -0.319 118.359 118.700 -0.037 0.000 2.504 75 N HA 0.457 5.197 4.740 0.000 0.000 0.280 75 N C -0.924 174.502 175.510 -0.140 0.000 1.052 75 N CA -0.052 52.965 53.050 -0.055 0.000 0.887 75 N CB 2.326 40.784 38.487 -0.047 0.000 1.323 75 N HN 0.074 nan 8.380 nan 0.000 0.509 76 G N 1.338 110.080 108.800 -0.098 0.000 2.768 76 G HA2 0.286 4.246 3.960 0.000 0.000 0.297 76 G HA3 0.286 4.246 3.960 0.000 0.000 0.297 76 G C -1.531 173.230 174.900 -0.231 0.000 1.430 76 G CA -0.386 44.629 45.100 -0.140 0.000 1.030 76 G HN 0.351 nan 8.290 nan 0.000 0.553 77 Q N 1.011 120.639 119.800 -0.287 0.000 2.325 77 Q HA 0.671 5.012 4.340 0.000 0.000 0.270 77 Q C -1.107 174.640 176.000 -0.423 0.000 1.020 77 Q CA -0.676 54.957 55.803 -0.282 0.000 0.785 77 Q CB 2.724 31.366 28.738 -0.160 0.000 1.259 77 Q HN 0.500 nan 8.270 nan 0.000 0.452 78 L N 1.883 122.849 121.223 -0.429 0.000 2.506 78 L HA 0.529 4.870 4.340 0.000 0.000 0.257 78 L C -1.837 174.918 176.870 -0.192 0.000 0.964 78 L CA -0.490 54.120 54.840 -0.384 0.000 0.836 78 L CB 2.578 44.221 42.059 -0.692 0.000 1.384 78 L HN 0.656 nan 8.230 nan 0.000 0.410 79 D N 4.383 124.723 120.400 -0.099 0.000 2.425 79 D HA 0.440 5.080 4.640 0.000 0.000 0.240 79 D C -0.735 175.554 176.300 -0.019 0.000 1.080 79 D CA -0.343 53.623 54.000 -0.057 0.000 0.836 79 D CB 2.307 43.079 40.800 -0.047 0.000 1.125 79 D HN 0.177 nan 8.370 nan 0.000 0.525 80 I N 1.244 121.808 120.570 -0.011 0.000 2.441 80 I HA 0.314 4.485 4.170 0.000 0.000 0.295 80 I C 1.325 177.442 176.117 0.001 0.000 0.994 80 I CA -0.855 60.454 61.300 0.015 0.000 1.144 80 I CB 1.159 39.182 38.000 0.038 0.000 1.314 80 I HN 0.470 nan 8.210 nan 0.000 0.445 81 G N 3.563 112.362 108.800 -0.002 0.000 2.763 81 G HA2 0.480 4.440 3.960 0.000 0.000 0.205 81 G HA3 0.480 4.440 3.960 0.000 0.000 0.205 81 G C 0.422 175.318 174.900 -0.005 0.000 1.137 81 G CA 0.413 45.507 45.100 -0.009 0.000 0.839 81 G HN 0.830 nan 8.290 nan 0.000 0.596 82 G N -1.123 107.672 108.800 -0.008 0.000 2.642 82 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 82 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 82 G C -1.929 172.974 174.900 0.006 0.000 1.341 82 G CA -0.432 44.666 45.100 -0.004 0.000 0.916 82 G HN 0.546 nan 8.290 nan 0.000 0.474 83 V N 1.084 121.012 119.914 0.024 0.000 2.384 83 V HA 0.710 4.830 4.120 0.000 0.000 0.287 83 V C -1.027 175.100 176.094 0.055 0.000 1.020 83 V CA -0.274 62.055 62.300 0.048 0.000 0.850 83 V CB 1.124 32.987 31.823 0.067 0.000 0.987 83 V HN 0.854 nan 8.190 nan 0.000 0.436 84 D N 3.482 123.915 120.400 0.055 0.000 3.182 84 D HA 0.206 4.846 4.640 0.000 0.000 0.352 84 D C -0.025 176.377 176.300 0.170 0.000 1.421 84 D CA 0.012 54.098 54.000 0.143 0.000 0.912 84 D CB 0.910 41.762 40.800 0.086 0.000 1.461 84 D HN 0.321 nan 8.370 nan 0.000 0.548 85 F N 1.098 121.039 119.950 -0.016 0.000 2.053 85 F HA 0.308 4.836 4.527 0.000 0.000 0.288 85 F C 1.609 177.367 175.800 -0.070 0.000 1.333 85 F CA 0.044 58.017 58.000 -0.044 0.000 1.130 85 F CB -1.615 37.362 39.000 -0.038 0.000 0.956 85 F HN 0.289 nan 8.300 nan 0.000 0.503 86 G N 0.833 109.462 108.800 -0.284 0.000 2.420 86 G HA2 0.300 4.260 3.960 0.000 0.000 0.273 86 G HA3 0.300 4.260 3.960 0.000 0.000 0.273 86 G C -0.345 174.310 174.900 -0.408 0.000 0.671 86 G CA 0.656 45.534 45.100 -0.370 0.000 1.054 86 G HN 1.054 nan 8.290 nan 0.000 0.295 87 S N 0.339 115.870 115.700 -0.283 0.000 2.595 87 S HA 0.738 5.209 4.470 0.000 0.000 0.270 87 S C -0.644 173.756 174.600 -0.334 0.000 1.145 87 S CA -0.477 57.568 58.200 -0.260 0.000 0.825 87 S CB 1.529 64.613 63.200 -0.193 0.000 1.107 87 S HN 1.317 nan 8.310 nan 0.000 0.461 88 S N 1.451 116.991 115.700 -0.267 0.000 2.482 88 S HA 0.803 5.274 4.470 0.000 0.000 0.303 88 S C -0.726 173.794 174.600 -0.134 0.000 1.091 88 S CA -0.854 57.154 58.200 -0.320 0.000 1.057 88 S CB 0.881 63.938 63.200 -0.238 0.000 1.031 88 S HN 0.727 nan 8.310 nan 0.000 0.485 89 I N 2.458 122.983 120.570 -0.076 0.000 2.498 89 I HA 0.425 4.596 4.170 0.000 0.000 0.290 89 I C -0.367 175.842 176.117 0.153 0.000 1.032 89 I CA -0.454 60.918 61.300 0.120 0.000 1.073 89 I CB 1.638 39.833 38.000 0.324 0.000 1.251 89 I HN 0.609 nan 8.210 nan 0.000 0.426 90 T N 5.180 119.844 114.554 0.182 0.000 2.823 90 T HA 0.614 4.964 4.350 0.000 0.000 0.279 90 T C -0.947 173.934 174.700 0.301 0.000 0.998 90 T CA -0.484 61.725 62.100 0.182 0.000 0.994 90 T CB 1.504 70.422 68.868 0.084 0.000 0.960 90 T HN 0.207 nan 8.240 nan 0.000 0.448 91 Y N 1.716 122.022 120.300 0.010 0.000 2.409 91 Y HA 0.581 5.131 4.550 0.000 0.000 0.343 91 Y C 0.348 176.237 175.900 -0.019 0.000 0.973 91 Y CA -1.128 56.966 58.100 -0.009 0.000 1.064 91 Y CB 2.066 40.520 38.460 -0.011 0.000 1.207 91 Y HN 0.781 nan 8.280 nan 0.000 0.452 92 S N 1.482 117.176 115.700 -0.009 0.000 2.536 92 S HA 0.831 5.301 4.470 0.000 0.000 0.287 92 S C -1.210 173.361 174.600 -0.048 0.000 1.101 92 S CA -0.697 57.492 58.200 -0.018 0.000 0.950 92 S CB 1.274 64.449 63.200 -0.041 0.000 1.056 92 S HN 0.578 nan 8.310 nan 0.000 0.481 93 c N 2.178 120.759 118.600 -0.030 0.000 2.634 93 c HA 0.658 5.228 4.570 0.000 0.000 0.313 93 c C 0.018 174.114 174.090 0.010 0.000 1.198 93 c CA -0.741 55.567 56.329 -0.035 0.000 1.605 93 c CB 1.238 43.708 42.510 -0.067 0.000 2.196 93 c HN 1.026 nan 8.230 nan 0.000 0.486 94 N N 0.557 119.297 118.700 0.066 0.000 2.508 94 N HA 0.355 5.095 4.740 0.000 0.000 0.285 94 N C -0.157 175.411 175.510 0.097 0.000 1.144 94 N CA -0.097 52.976 53.050 0.039 0.000 0.978 94 N CB 0.742 39.225 38.487 -0.005 0.000 1.180 94 N HN 0.797 nan 8.380 nan 0.000 0.484 95 S N -0.169 115.550 115.700 0.031 0.000 3.959 95 S HA 0.152 4.622 4.470 0.000 0.000 0.473 95 S C 0.881 175.517 174.600 0.060 0.000 1.041 95 S CA 0.379 58.597 58.200 0.031 0.000 1.364 95 S CB -1.087 62.127 63.200 0.024 0.000 0.851 95 S HN 0.841 nan 8.310 nan 0.000 0.543 96 G N 2.704 111.515 108.800 0.018 0.000 2.229 96 G HA2 0.205 4.165 3.960 0.000 0.000 0.089 96 G HA3 0.205 4.165 3.960 0.000 0.000 0.089 96 G C -0.704 174.191 174.900 -0.009 0.000 0.832 96 G CA -0.372 44.707 45.100 -0.034 0.000 1.234 96 G HN 0.599 nan 8.290 nan 0.000 0.466 97 Y N 2.701 122.981 120.300 -0.034 0.000 2.607 97 Y HA 0.541 5.091 4.550 0.000 0.000 0.348 97 Y C 1.069 176.916 175.900 -0.088 0.000 1.261 97 Y CA -0.137 57.959 58.100 -0.007 0.000 1.480 97 Y CB 0.114 38.582 38.460 0.014 0.000 1.358 97 Y HN 0.321 nan 8.280 nan 0.000 0.630 98 H N 1.025 120.210 119.070 0.192 0.000 2.670 98 H HA 0.500 5.056 4.556 0.000 0.000 0.361 98 H C -0.970 174.404 175.328 0.077 0.000 1.169 98 H CA -0.940 55.172 56.048 0.107 0.000 1.198 98 H CB 1.909 31.714 29.762 0.072 0.000 1.700 98 H HN 0.451 nan 8.280 nan 0.000 0.542 99 L N 2.790 124.123 121.223 0.183 0.000 2.282 99 L HA 0.329 4.670 4.340 0.000 0.000 0.288 99 L C -0.027 176.898 176.870 0.092 0.000 1.033 99 L CA -0.481 54.420 54.840 0.102 0.000 0.807 99 L CB 0.958 43.060 42.059 0.072 0.000 1.209 99 L HN 0.341 nan 8.230 nan 0.000 0.423 100 I N 3.305 123.912 120.570 0.061 0.000 2.310 100 I HA 0.689 4.859 4.170 0.000 0.000 0.287 100 I C 0.549 176.681 176.117 0.025 0.000 1.073 100 I CA -0.120 61.205 61.300 0.042 0.000 1.216 100 I CB 0.754 38.775 38.000 0.034 0.000 1.415 100 I HN 0.703 nan 8.210 nan 0.000 0.480 101 G N 3.752 112.568 108.800 0.026 0.000 2.358 101 G HA2 0.040 4.000 3.960 0.000 0.000 0.303 101 G HA3 0.040 4.000 3.960 0.000 0.000 0.303 101 G C -1.472 173.443 174.900 0.025 0.000 1.537 101 G CA -0.864 44.246 45.100 0.018 0.000 0.928 101 G HN 0.354 nan 8.290 nan 0.000 0.656 102 E N 0.055 120.270 120.200 0.025 0.000 2.415 102 E HA 0.312 4.663 4.350 0.000 0.000 0.262 102 E C -0.061 176.563 176.600 0.040 0.000 1.038 102 E CA 0.155 56.575 56.400 0.032 0.000 0.921 102 E CB 1.259 30.977 29.700 0.029 0.000 0.950 102 E HN 0.421 nan 8.360 nan 0.000 0.438 103 S N 4.297 120.027 115.700 0.050 0.000 2.464 103 S HA 0.347 4.817 4.470 0.000 0.000 0.313 103 S C -0.702 173.946 174.600 0.079 0.000 1.078 103 S CA -0.403 57.833 58.200 0.060 0.000 1.096 103 S CB -0.122 63.116 63.200 0.063 0.000 1.032 103 S HN 0.408 nan 8.310 nan 0.000 0.498 104 K N 2.306 122.762 120.400 0.093 0.000 2.600 104 K HA 0.196 4.516 4.320 0.000 0.000 0.262 104 K C -1.625 175.068 176.600 0.154 0.000 0.935 104 K CA -0.370 56.003 56.287 0.144 0.000 0.866 104 K CB 1.702 34.326 32.500 0.206 0.000 1.354 104 K HN 0.381 nan 8.250 nan 0.000 0.419 105 S N 2.635 118.411 115.700 0.127 0.000 2.577 105 S HA 0.431 4.902 4.470 0.000 0.000 0.294 105 S C -1.493 173.069 174.600 -0.062 0.000 1.161 105 S CA -0.434 57.861 58.200 0.158 0.000 1.143 105 S CB 0.081 63.417 63.200 0.228 0.000 0.991 105 S HN 0.364 nan 8.310 nan 0.000 0.475 106 Y N 0.419 120.685 120.300 -0.056 0.000 2.524 106 Y HA 0.566 5.116 4.550 0.000 0.000 0.344 106 Y C 0.147 175.775 175.900 -0.453 0.000 1.012 106 Y CA -0.719 57.245 58.100 -0.227 0.000 1.068 106 Y CB 1.430 39.825 38.460 -0.108 0.000 1.249 106 Y HN 0.515 nan 8.280 nan 0.000 0.468 107 c N 2.579 120.992 118.600 -0.311 0.000 2.456 107 c HA 0.770 5.340 4.570 0.000 0.000 0.325 107 c C 0.521 174.532 174.090 -0.131 0.000 1.217 107 c CA -0.027 56.026 56.329 -0.460 0.000 1.687 107 c CB -0.186 41.932 42.510 -0.653 0.000 2.270 107 c HN 1.031 nan 8.230 nan 0.000 0.499 108 E N 2.720 122.860 120.200 -0.100 0.000 4.068 108 E HA 0.707 5.057 4.350 0.000 0.000 0.355 108 E C -0.383 176.197 176.600 -0.035 0.000 1.511 108 E CA 0.565 56.940 56.400 -0.041 0.000 1.957 108 E CB 0.188 nan 29.700 nan 0.000 1.345 108 E HN 1.736 nan 8.360 nan 0.000 0.796 109 L N -6.318 114.893 121.223 -0.020 0.000 3.580 109 L HA 0.568 4.908 4.340 0.000 0.000 0.225 109 L C 0.792 177.652 176.870 -0.016 0.000 1.011 109 L CA -0.237 54.593 54.840 -0.016 0.000 1.046 109 L CB 0.534 42.585 42.059 -0.013 0.000 1.522 109 L HN 0.744 nan 8.230 nan 0.000 0.413 110 G N 0.299 109.089 108.800 -0.017 0.000 2.464 110 G HA2 0.059 4.019 3.960 0.000 0.000 0.214 110 G HA3 0.059 4.019 3.960 0.000 0.000 0.214 110 G C 0.959 175.850 174.900 -0.015 0.000 1.218 110 G CA 1.479 46.572 45.100 -0.011 0.000 0.794 110 G HN 0.915 nan 8.290 nan 0.000 0.542 111 S N -2.249 113.429 115.700 -0.037 0.000 3.597 111 S HA 0.119 4.590 4.470 0.000 0.000 0.206 111 S C 2.048 176.588 174.600 -0.100 0.000 0.948 111 S CA 1.266 59.431 58.200 -0.058 0.000 0.863 111 S CB -0.125 63.047 63.200 -0.047 0.000 1.015 111 S HN 0.259 nan 8.310 nan 0.000 0.616 112 T N 1.152 115.639 114.554 -0.112 0.000 2.978 112 T HA 0.377 4.727 4.350 0.000 0.000 0.248 112 T C 1.175 175.808 174.700 -0.111 0.000 1.018 112 T CA 0.334 62.355 62.100 -0.131 0.000 1.026 112 T CB 0.045 68.816 68.868 -0.161 0.000 1.032 112 T HN 0.471 nan 8.240 nan 0.000 0.485 113 G N 1.800 110.544 108.800 -0.093 0.000 2.711 113 G HA2 0.405 4.366 3.960 0.000 0.000 0.186 113 G HA3 0.405 4.366 3.960 0.000 0.000 0.186 113 G C -0.262 174.612 174.900 -0.044 0.000 1.635 113 G CA -0.310 44.737 45.100 -0.089 0.000 1.065 113 G HN 0.378 nan 8.290 nan 0.000 0.545 114 S N -0.799 114.888 115.700 -0.022 0.000 2.568 114 S HA 0.699 5.169 4.470 0.000 0.000 0.302 114 S C -0.762 173.834 174.600 -0.007 0.000 1.082 114 S CA -0.383 57.816 58.200 -0.001 0.000 1.009 114 S CB 1.841 65.053 63.200 0.021 0.000 1.069 114 S HN 0.425 nan 8.310 nan 0.000 0.500 115 M N 2.833 122.424 119.600 -0.015 0.000 2.272 115 M HA 0.317 4.798 4.480 0.000 0.000 0.240 115 M C -1.331 174.966 176.300 -0.005 0.000 0.991 115 M CA -0.999 54.299 55.300 -0.004 0.000 1.008 115 M CB 0.727 33.325 32.600 -0.004 0.000 2.221 115 M HN 0.461 nan 8.290 nan 0.000 0.469 116 V N 4.970 124.903 119.914 0.031 0.000 2.839 116 V HA -0.198 3.922 4.120 0.000 0.000 0.296 116 V C 0.356 176.518 176.094 0.114 0.000 1.239 116 V CA 1.024 63.377 62.300 0.089 0.000 1.349 116 V CB -0.360 31.541 31.823 0.130 0.000 0.852 116 V HN 0.903 nan 8.190 nan 0.000 0.504 117 W N 3.639 124.955 121.300 0.028 0.000 2.894 117 W HA -0.175 4.486 4.660 0.000 0.000 0.294 117 W C 1.254 177.784 176.519 0.019 0.000 0.891 117 W CA 0.758 58.118 57.345 0.025 0.000 1.163 117 W CB -0.077 29.388 29.460 0.008 0.000 1.123 117 W HN 0.693 nan 8.180 nan 0.000 0.519 118 N N 2.267 121.164 118.700 0.330 0.000 2.288 118 N HA 0.106 4.847 4.740 0.000 0.000 0.237 118 N C -2.163 173.451 175.510 0.172 0.000 1.311 118 N CA -1.010 52.160 53.050 0.200 0.000 0.909 118 N CB 0.125 38.736 38.487 0.207 0.000 1.167 118 N HN -0.063 nan 8.380 nan 0.000 0.476 119 P HA 0.012 nan 4.420 nan 0.000 0.260 119 P C -0.265 177.055 177.300 0.034 0.000 1.185 119 P CA 0.623 63.757 63.100 0.056 0.000 0.763 119 P CB 0.338 32.059 31.700 0.035 0.000 0.776 120 E N 2.474 122.685 120.200 0.017 0.000 2.501 120 E HA 0.093 4.443 4.350 0.000 0.000 0.201 120 E C 1.385 177.968 176.600 -0.029 0.000 1.016 120 E CA -0.164 56.219 56.400 -0.029 0.000 0.920 120 E CB 0.253 29.919 29.700 -0.057 0.000 1.023 120 E HN 0.429 nan 8.360 nan 0.000 0.474 121 A N 1.975 124.789 122.820 -0.010 0.000 2.245 121 A HA -0.057 4.263 4.320 0.000 0.000 0.217 121 A C -1.521 176.056 177.584 -0.012 0.000 1.171 121 A CA 0.043 52.075 52.037 -0.008 0.000 0.688 121 A CB -1.106 17.895 19.000 0.001 0.000 0.781 121 A HN 0.116 nan 8.150 nan 0.000 0.479 122 P HA 0.212 nan 4.420 nan 0.000 0.257 122 P C -0.697 176.589 177.300 -0.023 0.000 1.189 122 P CA 0.701 63.786 63.100 -0.025 0.000 0.780 122 P CB 0.184 31.855 31.700 -0.049 0.000 0.772 123 I N 2.433 123.002 120.570 -0.002 0.000 2.846 123 I HA 0.385 4.555 4.170 0.000 0.000 0.307 123 I C -0.317 175.805 176.117 0.008 0.000 1.053 123 I CA -0.906 60.393 61.300 -0.001 0.000 1.050 123 I CB 1.510 39.516 38.000 0.009 0.000 1.239 123 I HN 0.187 nan 8.210 nan 0.000 0.439 124 c N 3.297 121.879 118.600 -0.029 0.000 2.223 124 c HA 0.709 5.279 4.570 0.000 0.000 0.324 124 c C -0.123 173.984 174.090 0.029 0.000 1.196 124 c CA 0.223 56.513 56.329 -0.065 0.000 1.628 124 c CB -1.345 41.013 42.510 -0.254 0.000 2.229 124 c HN 0.905 nan 8.230 nan 0.000 0.486 125 E N 2.433 122.750 120.200 0.196 0.000 2.445 125 E HA 0.540 4.890 4.350 0.000 0.000 0.279 125 E C -1.224 175.531 176.600 0.258 0.000 1.018 125 E CA -0.338 56.245 56.400 0.305 0.000 0.816 125 E CB 2.048 31.850 29.700 0.170 0.000 1.356 125 E HN 0.721 nan 8.360 nan 0.000 0.462 126 S N 0.731 116.538 115.700 0.178 0.000 2.720 126 S HA -0.123 4.348 4.470 0.000 0.000 0.856 126 S C -0.989 173.670 174.600 0.098 0.000 0.798 126 S CA 0.144 58.426 58.200 0.136 0.000 1.562 126 S CB -0.637 62.682 63.200 0.199 0.000 1.124 126 S HN 1.130 nan 8.310 nan 0.000 0.277 127 V N 3.063 122.971 119.914 -0.011 0.000 4.923 127 V HA -0.176 3.945 4.120 0.000 0.000 0.378 127 V C -0.141 175.781 176.094 -0.286 0.000 0.678 127 V CA 2.142 64.386 62.300 -0.094 0.000 1.503 127 V CB -1.529 30.284 31.823 -0.017 0.000 1.812 127 V HN 1.378 nan 8.190 nan 0.000 0.469 128 K N 3.659 123.835 120.400 -0.373 0.000 2.550 128 K HA 0.811 5.131 4.320 0.000 0.000 0.252 128 K C -1.157 175.187 176.600 -0.426 0.000 0.943 128 K CA -0.732 55.187 56.287 -0.612 0.000 0.806 128 K CB 1.775 33.705 32.500 -0.949 0.000 1.289 128 K HN 0.178 nan 8.250 nan 0.000 0.435 129 c N 2.438 120.799 118.600 -0.398 0.000 2.507 129 c HA 0.507 5.077 4.570 0.000 0.000 0.319 129 c C -0.346 173.527 174.090 -0.360 0.000 1.208 129 c CA -0.473 55.596 56.329 -0.433 0.000 1.619 129 c CB 1.450 43.694 42.510 -0.444 0.000 2.230 129 c HN 0.903 nan 8.230 nan 0.000 0.492 130 Q N 0.393 119.945 119.800 -0.413 0.000 2.293 130 Q HA 0.485 4.826 4.340 0.000 0.000 0.216 130 Q C -0.056 175.914 176.000 -0.050 0.000 1.003 130 Q CA -0.335 55.263 55.803 -0.341 0.000 0.995 130 Q CB 1.359 29.946 28.738 -0.252 0.000 1.172 130 Q HN 0.767 nan 8.270 nan 0.000 0.518 131 S N 0.554 116.200 115.700 -0.090 0.000 2.562 131 S HA 0.299 4.770 4.470 0.000 0.000 0.275 131 S C -2.378 172.262 174.600 0.068 0.000 1.281 131 S CA -1.368 56.904 58.200 0.119 0.000 1.045 131 S CB 0.327 63.649 63.200 0.203 0.000 0.962 131 S HN 0.203 nan 8.310 nan 0.000 0.503 132 P HA -0.022 nan 4.420 nan 0.000 0.255 132 P C -2.342 174.722 177.300 -0.393 0.000 1.132 132 P CA -0.243 62.577 63.100 -0.468 0.000 0.766 132 P CB -0.507 30.753 31.700 -0.733 0.000 0.715 133 P HA -0.068 nan 4.420 nan 0.000 0.266 133 P C 0.029 177.238 177.300 -0.152 0.000 1.186 133 P CA 0.315 63.154 63.100 -0.435 0.000 0.767 133 P CB 0.254 31.528 31.700 -0.709 0.000 0.820 134 S N 2.225 117.867 115.700 -0.097 0.000 2.576 134 S HA 0.602 5.073 4.470 0.000 0.000 0.276 134 S C 0.329 174.905 174.600 -0.040 0.000 1.339 134 S CA -0.270 57.914 58.200 -0.027 0.000 1.039 134 S CB -0.150 63.042 63.200 -0.012 0.000 0.902 134 S HN 0.475 nan 8.310 nan 0.000 0.516 135 I N -2.443 118.120 120.570 -0.012 0.000 3.395 135 I HA 0.504 4.674 4.170 0.000 0.000 0.318 135 I C 0.756 176.869 176.117 -0.007 0.000 1.262 135 I CA -1.264 60.018 61.300 -0.029 0.000 0.910 135 I CB 0.731 38.693 38.000 -0.063 0.000 1.329 135 I HN 0.471 nan 8.210 nan 0.000 0.485 136 S N 0.403 116.096 115.700 -0.011 0.000 2.363 136 S HA -0.046 4.424 4.470 0.000 0.000 0.218 136 S C 0.460 175.073 174.600 0.022 0.000 1.035 136 S CA 1.703 59.906 58.200 0.005 0.000 1.043 136 S CB -0.608 62.594 63.200 0.004 0.000 0.986 136 S HN 0.692 nan 8.310 nan 0.000 0.423 137 N N 0.402 119.124 118.700 0.037 0.000 2.531 137 N HA 0.608 5.348 4.740 0.000 0.000 0.268 137 N C -0.687 174.867 175.510 0.072 0.000 1.023 137 N CA -0.011 53.076 53.050 0.062 0.000 0.896 137 N CB 1.840 40.385 38.487 0.096 0.000 1.233 137 N HN 0.379 nan 8.380 nan 0.000 0.512 138 G N 1.200 110.045 108.800 0.076 0.000 2.759 138 G HA2 0.620 4.581 3.960 0.000 0.000 0.297 138 G HA3 0.620 4.581 3.960 0.000 0.000 0.297 138 G C -1.271 173.697 174.900 0.114 0.000 1.434 138 G CA -0.550 44.621 45.100 0.119 0.000 0.980 138 G HN 0.312 nan 8.290 nan 0.000 0.531 139 R N -0.252 120.317 120.500 0.115 0.000 2.750 139 R HA 0.691 5.031 4.340 0.000 0.000 0.281 139 R C -0.806 175.495 176.300 0.002 0.000 0.972 139 R CA -0.943 55.158 56.100 0.003 0.000 0.912 139 R CB 1.703 31.979 30.300 -0.040 0.000 1.187 139 R HN 0.903 nan 8.270 nan 0.000 0.464 140 H N -0.898 118.125 119.070 -0.077 0.000 2.538 140 H HA 0.567 5.123 4.556 0.000 0.000 0.353 140 H C -0.989 174.271 175.328 -0.113 0.000 1.109 140 H CA -0.896 55.055 56.048 -0.162 0.000 1.192 140 H CB 1.409 31.055 29.762 -0.193 0.000 1.555 140 H HN 0.259 nan 8.280 nan 0.000 0.518 141 N N 1.828 120.507 118.700 -0.036 0.000 2.372 141 N HA 0.466 5.207 4.740 0.000 0.000 0.285 141 N C -0.929 174.534 175.510 -0.079 0.000 1.008 141 N CA -0.586 52.411 53.050 -0.088 0.000 0.880 141 N CB 2.247 40.651 38.487 -0.138 0.000 1.239 141 N HN 0.922 nan 8.380 nan 0.000 0.484 142 G N 0.982 109.733 108.800 -0.081 0.000 2.620 142 G HA2 0.359 4.319 3.960 0.000 0.000 0.301 142 G HA3 0.359 4.319 3.960 0.000 0.000 0.301 142 G C -0.195 174.642 174.900 -0.105 0.000 1.347 142 G CA -0.299 44.762 45.100 -0.064 0.000 0.971 142 G HN 0.464 nan 8.290 nan 0.000 0.488 143 Y N 0.294 120.585 120.300 -0.015 0.000 2.109 143 Y HA -0.069 4.481 4.550 0.000 0.000 0.285 143 Y C 2.657 178.580 175.900 0.039 0.000 1.131 143 Y CA 2.220 60.331 58.100 0.017 0.000 1.121 143 Y CB 0.385 38.868 38.460 0.037 0.000 0.987 143 Y HN 0.620 nan 8.280 nan 0.000 0.495 144 E N -2.179 118.172 120.200 0.251 0.000 3.203 144 E HA 0.183 4.533 4.350 0.000 0.000 0.200 144 E C -0.311 176.343 176.600 0.090 0.000 1.089 144 E CA 0.436 56.937 56.400 0.169 0.000 1.430 144 E CB 0.543 30.357 29.700 0.190 0.000 1.328 144 E HN 0.191 nan 8.360 nan 0.000 0.580 145 D N -0.077 120.445 120.400 0.203 0.000 2.664 145 D HA 0.374 5.014 4.640 0.000 0.000 0.292 145 D C -1.042 175.286 176.300 0.046 0.000 1.214 145 D CA -0.629 53.366 54.000 -0.009 0.000 0.932 145 D CB 1.303 42.123 40.800 0.034 0.000 1.420 145 D HN -0.053 nan 8.370 nan 0.000 0.471 146 F N 1.348 121.412 119.950 0.189 0.000 2.404 146 F HA 0.361 4.888 4.527 0.000 0.000 0.359 146 F C -0.067 175.840 175.800 0.177 0.000 1.134 146 F CA -0.852 57.192 58.000 0.073 0.000 1.160 146 F CB -0.198 38.829 39.000 0.045 0.000 1.186 146 F HN 0.153 nan 8.300 nan 0.000 0.526 147 Y N 0.539 120.927 120.300 0.147 0.000 2.517 147 Y HA 0.661 5.212 4.550 0.000 0.000 0.346 147 Y C -1.049 174.854 175.900 0.005 0.000 1.113 147 Y CA -1.332 56.807 58.100 0.066 0.000 1.295 147 Y CB 0.305 38.801 38.460 0.060 0.000 1.094 147 Y HN 0.486 nan 8.280 nan 0.000 0.608 148 T N -0.690 113.816 114.554 -0.080 0.000 2.923 148 T HA 0.571 4.921 4.350 0.000 0.000 0.311 148 T C -1.102 173.504 174.700 -0.157 0.000 1.183 148 T CA -0.431 61.589 62.100 -0.135 0.000 1.020 148 T CB 3.024 71.787 68.868 -0.175 0.000 1.165 148 T HN 0.501 nan 8.240 nan 0.000 0.482 149 D N 0.277 120.600 120.400 -0.128 0.000 3.093 149 D HA 0.549 5.189 4.640 0.000 0.000 0.200 149 D C 0.571 176.799 176.300 -0.119 0.000 1.344 149 D CA -0.229 53.694 54.000 -0.129 0.000 1.133 149 D CB 0.489 41.238 40.800 -0.086 0.000 1.188 149 D HN 0.886 nan 8.370 nan 0.000 0.583 150 G N -0.208 108.541 108.800 -0.085 0.000 2.372 150 G HA2 0.488 4.449 3.960 0.000 0.000 0.286 150 G HA3 0.488 4.449 3.960 0.000 0.000 0.286 150 G C -0.404 174.463 174.900 -0.055 0.000 1.153 150 G CA 0.415 45.472 45.100 -0.071 0.000 0.985 150 G HN 0.449 nan 8.290 nan 0.000 0.429 151 S N 0.327 115.992 115.700 -0.057 0.000 2.727 151 S HA 0.606 5.076 4.470 0.000 0.000 0.278 151 S C -0.948 173.640 174.600 -0.021 0.000 1.186 151 S CA -0.807 57.369 58.200 -0.040 0.000 0.836 151 S CB 1.377 64.543 63.200 -0.056 0.000 1.186 151 S HN 0.571 nan 8.310 nan 0.000 0.499 152 V N 1.655 121.567 119.914 -0.004 0.000 2.432 152 V HA 0.565 4.685 4.120 0.000 0.000 0.275 152 V C -0.390 175.726 176.094 0.036 0.000 1.043 152 V CA -0.493 61.820 62.300 0.022 0.000 0.925 152 V CB 0.959 32.799 31.823 0.029 0.000 0.985 152 V HN 0.709 nan 8.190 nan 0.000 0.466 153 V N 4.072 124.028 119.914 0.070 0.000 2.547 153 V HA 0.611 4.731 4.120 0.000 0.000 0.299 153 V C 0.245 176.406 176.094 0.111 0.000 1.040 153 V CA -0.375 61.987 62.300 0.104 0.000 0.913 153 V CB 2.028 33.979 31.823 0.213 0.000 0.992 153 V HN 0.970 nan 8.190 nan 0.000 0.449 154 T N 2.807 117.401 114.554 0.065 0.000 2.912 154 T HA 0.701 5.051 4.350 0.000 0.000 0.288 154 T C -1.206 173.495 174.700 0.001 0.000 1.030 154 T CA -0.467 61.664 62.100 0.052 0.000 1.020 154 T CB 1.564 70.440 68.868 0.012 0.000 1.056 154 T HN 0.452 nan 8.240 nan 0.000 0.480 155 Y N 0.111 120.398 120.300 -0.022 0.000 2.524 155 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 155 Y C 0.280 176.150 175.900 -0.050 0.000 1.012 155 Y CA -0.512 57.571 58.100 -0.029 0.000 1.068 155 Y CB 2.461 40.886 38.460 -0.058 0.000 1.249 155 Y HN 0.635 nan 8.280 nan 0.000 0.468 156 S N 1.103 116.887 115.700 0.139 0.000 2.568 156 S HA 0.729 5.199 4.470 0.000 0.000 0.293 156 S C -1.276 173.377 174.600 0.088 0.000 1.089 156 S CA -0.563 57.674 58.200 0.061 0.000 0.945 156 S CB 1.208 64.405 63.200 -0.004 0.000 1.077 156 S HN 0.675 nan 8.310 nan 0.000 0.485 157 c N 1.769 120.410 118.600 0.068 0.000 2.771 157 c HA 0.575 5.146 4.570 0.000 0.000 0.333 157 c C -0.344 173.787 174.090 0.069 0.000 1.267 157 c CA -1.187 55.206 56.329 0.107 0.000 1.721 157 c CB 1.312 43.928 42.510 0.177 0.000 2.222 157 c HN 0.779 nan 8.230 nan 0.000 0.485 158 N N 1.257 119.993 118.700 0.060 0.000 2.439 158 N HA 0.152 4.893 4.740 0.000 0.000 0.249 158 N C -0.412 175.085 175.510 -0.023 0.000 1.003 158 N CA 0.110 53.160 53.050 0.001 0.000 0.942 158 N CB 1.219 39.690 38.487 -0.027 0.000 1.115 158 N HN 0.708 nan 8.380 nan 0.000 0.505 159 S N 1.601 117.295 115.700 -0.009 0.000 3.636 159 S HA -0.104 4.366 4.470 0.000 0.000 0.142 159 S C 1.001 175.585 174.600 -0.027 0.000 0.328 159 S CA 0.920 59.115 58.200 -0.009 0.000 1.415 159 S CB -1.022 62.168 63.200 -0.017 0.000 1.171 159 S HN 0.923 nan 8.310 nan 0.000 0.260 160 G N 1.146 109.950 108.800 0.006 0.000 2.511 160 G HA2 0.178 4.138 3.960 0.000 0.000 0.230 160 G HA3 0.178 4.138 3.960 0.000 0.000 0.230 160 G C -0.961 173.983 174.900 0.074 0.000 1.264 160 G CA -0.828 44.275 45.100 0.005 0.000 0.866 160 G HN 0.463 nan 8.290 nan 0.000 0.523 161 Y N -0.652 119.658 120.300 0.015 0.000 2.702 161 Y HA 0.719 5.269 4.550 0.000 0.000 0.336 161 Y C -0.176 175.743 175.900 0.030 0.000 1.203 161 Y CA -1.290 56.817 58.100 0.011 0.000 1.072 161 Y CB 1.812 40.270 38.460 -0.004 0.000 1.327 161 Y HN 0.318 nan 8.280 nan 0.000 0.456 162 S N 2.061 117.799 115.700 0.063 0.000 2.599 162 S HA 0.727 5.197 4.470 0.000 0.000 0.294 162 S C -1.476 173.034 174.600 -0.150 0.000 1.094 162 S CA -0.729 57.473 58.200 0.004 0.000 0.931 162 S CB 1.648 64.876 63.200 0.046 0.000 1.093 162 S HN 0.326 nan 8.310 nan 0.000 0.488 163 L N 2.402 123.543 121.223 -0.138 0.000 2.325 163 L HA 0.508 4.848 4.340 0.000 0.000 0.279 163 L C -0.534 176.230 176.870 -0.176 0.000 1.054 163 L CA -0.448 54.281 54.840 -0.185 0.000 0.804 163 L CB 1.023 42.977 42.059 -0.175 0.000 1.200 163 L HN 0.563 nan 8.230 nan 0.000 0.436 164 I N 2.544 122.992 120.570 -0.204 0.000 2.310 164 I HA 0.648 4.819 4.170 0.000 0.000 0.287 164 I C 0.618 176.640 176.117 -0.159 0.000 1.073 164 I CA -0.177 61.019 61.300 -0.172 0.000 1.216 164 I CB 0.135 38.030 38.000 -0.175 0.000 1.415 164 I HN 0.677 nan 8.210 nan 0.000 0.480 165 G N 4.599 113.324 108.800 -0.125 0.000 2.328 165 G HA2 0.062 4.022 3.960 0.000 0.000 0.299 165 G HA3 0.062 4.022 3.960 0.000 0.000 0.299 165 G C -1.021 173.838 174.900 -0.068 0.000 1.435 165 G CA -0.898 44.144 45.100 -0.097 0.000 0.865 165 G HN 0.477 nan 8.290 nan 0.000 0.601 166 N N -1.008 117.668 118.700 -0.040 0.000 2.262 166 N HA 0.453 5.194 4.740 0.000 0.000 0.260 166 N C 0.966 176.467 175.510 -0.015 0.000 1.305 166 N CA 0.534 53.571 53.050 -0.021 0.000 0.913 166 N CB 0.494 38.978 38.487 -0.005 0.000 1.116 166 N HN 0.855 nan 8.380 nan 0.000 0.512 167 S N -0.926 114.774 115.700 0.000 0.000 2.567 167 S HA 0.671 5.142 4.470 0.000 0.000 0.262 167 S C -0.228 174.386 174.600 0.023 0.000 1.237 167 S CA -0.346 57.855 58.200 0.002 0.000 1.093 167 S CB -0.095 63.107 63.200 0.003 0.000 1.095 167 S HN 0.819 nan 8.310 nan 0.000 0.489 168 G N 1.369 110.192 108.800 0.039 0.000 1.932 168 G HA2 0.355 4.315 3.960 0.000 0.000 0.260 168 G HA3 0.355 4.315 3.960 0.000 0.000 0.260 168 G C -1.361 173.591 174.900 0.087 0.000 1.708 168 G CA -0.744 44.389 45.100 0.055 0.000 0.912 168 G HN 0.662 nan 8.290 nan 0.000 0.710 169 V N 2.663 122.655 119.914 0.130 0.000 2.427 169 V HA 0.789 4.910 4.120 0.000 0.000 0.286 169 V C 0.054 176.223 176.094 0.126 0.000 1.034 169 V CA -0.759 61.666 62.300 0.209 0.000 0.893 169 V CB 1.461 33.524 31.823 0.400 0.000 0.982 169 V HN 0.807 nan 8.190 nan 0.000 0.452 170 L N 5.212 126.497 121.223 0.103 0.000 2.370 170 L HA 0.904 5.244 4.340 0.000 0.000 0.266 170 L C -0.766 176.072 176.870 -0.053 0.000 1.002 170 L CA -0.022 54.823 54.840 0.007 0.000 0.818 170 L CB 1.938 44.002 42.059 0.009 0.000 1.325 170 L HN 0.942 nan 8.230 nan 0.000 0.418 171 c N 1.954 120.464 118.600 -0.149 0.000 2.811 171 c HA 0.794 5.364 4.570 0.000 0.000 0.352 171 c C -0.763 173.220 174.090 -0.178 0.000 1.098 171 c CA -0.326 55.865 56.329 -0.229 0.000 1.295 171 c CB 1.104 43.319 42.510 -0.492 0.000 1.758 171 c HN 0.885 nan 8.230 nan 0.000 0.488 172 S N 3.037 118.656 115.700 -0.135 0.000 2.317 172 S HA 0.616 5.087 4.470 0.000 0.000 0.144 172 S C 0.405 174.950 174.600 -0.092 0.000 1.660 172 S CA 0.718 58.854 58.200 -0.106 0.000 1.273 172 S CB -0.345 62.813 63.200 -0.070 0.000 1.330 172 S HN 2.641 nan 8.310 nan 0.000 0.395 173 G N 0.894 109.624 108.800 -0.116 0.000 2.174 173 G HA2 0.290 4.250 3.960 0.000 0.000 0.140 173 G HA3 0.290 4.250 3.960 0.000 0.000 0.140 173 G C 0.628 175.465 174.900 -0.105 0.000 1.031 173 G CA 0.011 45.055 45.100 -0.093 0.000 0.728 173 G HN 1.793 nan 8.290 nan 0.000 0.496 174 G N -0.766 107.941 108.800 -0.156 0.000 3.035 174 G HA2 0.312 4.272 3.960 0.000 0.000 0.214 174 G HA3 0.312 4.272 3.960 0.000 0.000 0.214 174 G C -0.599 174.215 174.900 -0.143 0.000 1.063 174 G CA 0.512 45.517 45.100 -0.159 0.000 1.109 174 G HN 0.980 nan 8.290 nan 0.000 0.563 175 E N -1.471 118.600 120.200 -0.216 0.000 2.409 175 E HA 0.517 4.867 4.350 0.000 0.000 0.280 175 E C -1.414 175.051 176.600 -0.224 0.000 1.079 175 E CA -0.969 55.352 56.400 -0.132 0.000 0.840 175 E CB 1.684 31.352 29.700 -0.053 0.000 1.309 175 E HN 0.227 nan 8.360 nan 0.000 0.447 176 W N 1.285 122.571 121.300 -0.023 0.000 2.538 176 W HA 0.373 5.033 4.660 0.000 0.000 0.322 176 W C -0.441 176.074 176.519 -0.008 0.000 1.028 176 W CA -0.455 56.883 57.345 -0.012 0.000 1.228 176 W CB 1.948 31.407 29.460 -0.002 0.000 1.356 176 W HN 0.380 nan 8.180 nan 0.000 0.452 177 S N 2.231 118.089 115.700 0.262 0.000 2.216 177 S HA 0.471 4.941 4.470 0.000 0.000 0.156 177 S C -1.314 173.376 174.600 0.150 0.000 1.665 177 S CA -0.606 57.685 58.200 0.153 0.000 1.262 177 S CB 0.774 64.019 63.200 0.075 0.000 1.207 177 S HN 0.444 nan 8.310 nan 0.000 0.427 178 D N 1.880 122.376 120.400 0.159 0.000 2.301 178 D HA 0.274 4.914 4.640 0.000 0.000 0.187 178 D C -3.066 173.234 176.300 0.000 0.000 1.264 178 D CA -0.284 53.773 54.000 0.097 0.000 0.849 178 D CB 1.553 42.454 40.800 0.168 0.000 1.828 178 D HN 0.260 nan 8.370 nan 0.000 0.526 179 P HA 0.296 nan 4.420 nan 0.000 0.276 179 P C -2.598 174.524 177.300 -0.297 0.000 1.264 179 P CA -1.282 61.726 63.100 -0.153 0.000 0.769 179 P CB 0.325 31.956 31.700 -0.116 0.000 0.840 180 P HA 0.230 nan 4.420 nan 0.000 0.287 180 P C -0.984 176.046 177.300 -0.451 0.000 1.307 180 P CA 0.007 62.684 63.100 -0.706 0.000 0.777 180 P CB 0.711 31.949 31.700 -0.771 0.000 0.883 181 T N 1.238 115.538 114.554 -0.424 0.000 3.097 181 T HA 0.290 4.640 4.350 0.000 0.000 0.332 181 T C -1.041 173.485 174.700 -0.289 0.000 1.269 181 T CA -0.448 61.479 62.100 -0.288 0.000 1.076 181 T CB 0.324 69.051 68.868 -0.234 0.000 1.209 181 T HN 0.320 nan 8.240 nan 0.000 0.474 182 c N 3.286 121.720 118.600 -0.276 0.000 2.301 182 c HA 0.776 5.346 4.570 0.000 0.000 0.323 182 c C -0.153 173.357 174.090 -0.966 0.000 1.265 182 c CA -0.452 55.627 56.329 -0.416 0.000 1.503 182 c CB 0.503 42.973 42.510 -0.066 0.000 2.195 182 c HN 0.785 nan 8.230 nan 0.000 0.477 183 Q N 1.769 120.856 119.800 -1.188 0.000 2.484 183 Q HA 0.576 4.916 4.340 0.000 0.000 0.285 183 Q C -1.084 174.356 176.000 -0.934 0.000 1.097 183 Q CA -0.628 54.503 55.803 -1.120 0.000 0.802 183 Q CB 2.249 30.733 28.738 -0.425 0.000 1.444 183 Q HN 0.741 nan 8.270 nan 0.000 0.429 184 I N 0.027 120.519 120.570 -0.129 0.000 2.291 184 I HA 0.511 4.681 4.170 0.000 0.000 0.290 184 I C -0.118 176.031 176.117 0.052 0.000 1.050 184 I CA -0.587 60.859 61.300 0.243 0.000 1.245 184 I CB 0.982 39.211 38.000 0.382 0.000 1.405 184 I HN 0.083 nan 8.210 nan 0.000 0.478 185 V N 5.782 125.705 119.914 0.015 0.000 2.891 185 V HA 0.622 4.742 4.120 0.000 0.000 0.304 185 V C -1.101 174.986 176.094 -0.012 0.000 1.171 185 V CA -0.519 61.769 62.300 -0.019 0.000 0.943 185 V CB 2.401 34.180 31.823 -0.073 0.000 1.037 185 V HN 0.731 nan 8.190 nan 0.000 0.427 186 K N 4.228 124.617 120.400 -0.019 0.000 2.316 186 K HA 0.728 5.048 4.320 0.000 0.000 0.251 186 K C -1.243 175.327 176.600 -0.049 0.000 0.934 186 K CA -0.125 56.148 56.287 -0.024 0.000 0.802 186 K CB 1.986 34.488 32.500 0.003 0.000 1.171 186 K HN 0.757 nan 8.250 nan 0.000 0.426 187 c N 4.155 122.710 118.600 -0.076 0.000 2.358 187 c HA 0.635 5.205 4.570 0.000 0.000 0.342 187 c C -2.216 171.902 174.090 0.048 0.000 1.234 187 c CA -1.582 54.691 56.329 -0.093 0.000 1.969 187 c CB 0.556 42.862 42.510 -0.340 0.000 2.346 187 c HN 0.667 nan 8.230 nan 0.000 0.525 188 P HA 0.270 nan 4.420 nan 0.000 0.281 188 P C -0.827 176.584 177.300 0.186 0.000 1.249 188 P CA -0.157 63.066 63.100 0.206 0.000 0.810 188 P CB 0.381 32.234 31.700 0.254 0.000 1.008 189 H N 0.829 119.978 119.070 0.131 0.000 2.998 189 H HA 0.051 4.608 4.556 0.000 0.000 0.353 189 H C -1.476 173.838 175.328 -0.023 0.000 1.099 189 H CA 0.121 56.199 56.048 0.050 0.000 1.393 189 H CB -1.364 28.454 29.762 0.094 0.000 1.343 189 H HN 0.315 nan 8.280 nan 0.000 0.609 190 P HA -0.056 nan 4.420 nan 0.000 0.255 190 P C -0.586 176.636 177.300 -0.130 0.000 1.173 190 P CA 0.368 63.461 63.100 -0.012 0.000 0.780 190 P CB -0.021 31.816 31.700 0.229 0.000 0.758 191 T N 2.739 117.111 114.554 -0.303 0.000 2.832 191 T HA 0.702 5.052 4.350 0.000 0.000 0.313 191 T C -0.124 174.349 174.700 -0.377 0.000 1.035 191 T CA -0.660 61.278 62.100 -0.270 0.000 0.950 191 T CB 0.011 68.744 68.868 -0.224 0.000 0.984 191 T HN 0.310 nan 8.240 nan 0.000 0.486 192 I N 1.202 121.568 120.570 -0.341 0.000 2.841 192 I HA 0.375 4.545 4.170 0.000 0.000 0.298 192 I C 0.762 176.735 176.117 -0.240 0.000 1.304 192 I CA -0.456 60.617 61.300 -0.377 0.000 1.019 192 I CB 2.168 39.780 38.000 -0.647 0.000 1.282 192 I HN 0.507 nan 8.210 nan 0.000 0.432 193 S N 3.699 119.275 115.700 -0.206 0.000 2.335 193 S HA 0.088 4.558 4.470 0.000 0.000 0.216 193 S C 0.389 174.906 174.600 -0.140 0.000 1.032 193 S CA 0.907 59.017 58.200 -0.149 0.000 1.000 193 S CB -0.150 62.967 63.200 -0.139 0.000 0.928 193 S HN 0.648 nan 8.310 nan 0.000 0.434 194 N N 0.914 119.507 118.700 -0.179 0.000 2.576 194 N HA 0.508 5.248 4.740 0.000 0.000 0.269 194 N C -0.821 174.594 175.510 -0.159 0.000 1.058 194 N CA -0.040 52.926 53.050 -0.141 0.000 0.860 194 N CB 1.855 40.234 38.487 -0.179 0.000 1.249 194 N HN 0.390 nan 8.380 nan 0.000 0.525 195 G N 1.490 110.239 108.800 -0.085 0.000 2.702 195 G HA2 0.503 4.464 3.960 0.000 0.000 0.296 195 G HA3 0.503 4.464 3.960 0.000 0.000 0.296 195 G C -1.995 172.963 174.900 0.097 0.000 1.463 195 G CA -0.622 44.418 45.100 -0.100 0.000 0.890 195 G HN 0.379 nan 8.290 nan 0.000 0.534 196 Y N 0.756 121.120 120.300 0.107 0.000 2.457 196 Y HA 0.839 5.390 4.550 0.001 0.000 0.343 196 Y C -0.918 175.113 175.900 0.217 0.000 0.994 196 Y CA -1.897 56.294 58.100 0.150 0.000 1.031 196 Y CB 2.197 40.702 38.460 0.075 0.000 1.246 196 Y HN 0.694 nan 8.280 nan 0.000 0.449 197 L N 1.286 122.726 121.223 0.361 0.000 2.464 197 L HA 0.788 5.128 4.340 0.000 0.000 0.266 197 L C -1.306 175.698 176.870 0.223 0.000 0.965 197 L CA -0.970 53.996 54.840 0.210 0.000 0.833 197 L CB 1.443 43.524 42.059 0.036 0.000 1.296 197 L HN 0.808 nan 8.230 nan 0.000 0.405 198 S N 2.216 118.016 115.700 0.168 0.000 2.774 198 S HA 0.736 5.206 4.470 0.000 0.000 0.297 198 S C -0.877 173.807 174.600 0.139 0.000 1.143 198 S CA -0.045 58.255 58.200 0.167 0.000 1.090 198 S CB 0.431 63.696 63.200 0.109 0.000 1.019 198 S HN 1.040 nan 8.310 nan 0.000 0.482 199 S N 3.717 119.522 115.700 0.175 0.000 2.545 199 S HA 0.522 4.992 4.470 0.000 0.000 0.259 199 S C 0.035 174.735 174.600 0.167 0.000 1.092 199 S CA 0.267 58.545 58.200 0.131 0.000 1.054 199 S CB 0.110 63.357 63.200 0.078 0.000 1.146 199 S HN 2.065 nan 8.310 nan 0.000 0.447 200 G N 4.025 112.922 108.800 0.163 0.000 2.374 200 G HA2 -0.248 3.712 3.960 0.000 0.000 0.289 200 G HA3 -0.248 3.712 3.960 0.000 0.000 0.289 200 G C -0.420 174.611 174.900 0.218 0.000 1.004 200 G CA 0.064 45.257 45.100 0.156 0.000 1.292 200 G HN 0.889 nan 8.290 nan 0.000 0.502 201 F N 1.874 121.892 119.950 0.112 0.000 2.413 201 F HA 0.519 5.047 4.527 0.000 0.000 0.359 201 F C 0.938 176.778 175.800 0.065 0.000 1.122 201 F CA -0.213 57.882 58.000 0.158 0.000 1.160 201 F CB 0.537 39.625 39.000 0.146 0.000 1.146 201 F HN 0.256 nan 8.300 nan 0.000 0.514 202 K N 4.564 124.782 120.400 -0.304 0.000 2.267 202 K HA 0.462 4.782 4.320 0.000 0.000 0.236 202 K C 0.894 177.219 176.600 -0.457 0.000 1.030 202 K CA -0.881 55.153 56.287 -0.421 0.000 0.930 202 K CB 1.573 33.665 32.500 -0.680 0.000 1.182 202 K HN 0.583 nan 8.250 nan 0.000 0.474 203 R N -0.253 120.076 120.500 -0.286 0.000 2.156 203 R HA 0.080 4.420 4.340 0.000 0.000 0.207 203 R C 0.629 176.868 176.300 -0.102 0.000 1.040 203 R CA 0.355 56.405 56.100 -0.083 0.000 1.013 203 R CB 0.529 30.826 30.300 -0.004 0.000 0.931 203 R HN 0.337 nan 8.270 nan 0.000 0.465 204 S N -0.367 115.136 115.700 -0.328 0.000 2.526 204 S HA 0.521 4.991 4.470 0.000 0.000 0.293 204 S C -1.543 172.730 174.600 -0.545 0.000 1.092 204 S CA -0.671 57.361 58.200 -0.280 0.000 0.980 204 S CB 0.828 63.949 63.200 -0.132 0.000 1.048 204 S HN 0.070 nan 8.310 nan 0.000 0.483 205 Y N 1.451 121.599 120.300 -0.253 0.000 2.524 205 Y HA 0.548 5.099 4.550 0.000 0.000 0.344 205 Y C 1.128 176.890 175.900 -0.231 0.000 1.012 205 Y CA -0.357 57.581 58.100 -0.271 0.000 1.068 205 Y CB 2.283 40.571 38.460 -0.287 0.000 1.249 205 Y HN 0.834 nan 8.280 nan 0.000 0.468 206 S N 0.691 116.306 115.700 -0.142 0.000 3.896 206 S HA 0.327 4.798 4.470 0.000 0.000 0.187 206 S C -0.241 174.257 174.600 -0.169 0.000 1.007 206 S CA -0.428 57.673 58.200 -0.165 0.000 1.499 206 S CB -0.345 62.747 63.200 -0.180 0.000 0.986 206 S HN 0.544 nan 8.310 nan 0.000 0.827 207 Y N 3.385 123.661 120.300 -0.041 0.000 2.279 207 Y HA 0.489 5.040 4.550 0.000 0.000 0.350 207 Y C 0.450 176.278 175.900 -0.119 0.000 1.288 207 Y CA -0.861 57.187 58.100 -0.087 0.000 1.547 207 Y CB -0.496 37.927 38.460 -0.062 0.000 1.381 207 Y HN 0.719 nan 8.280 nan 0.000 0.630 208 N N -0.450 118.298 118.700 0.080 0.000 2.467 208 N HA 0.217 4.957 4.740 0.000 0.000 0.262 208 N C -1.351 174.202 175.510 0.072 0.000 1.234 208 N CA -0.303 52.703 53.050 -0.072 0.000 0.952 208 N CB 1.174 39.558 38.487 -0.173 0.000 1.158 208 N HN 0.765 nan 8.380 nan 0.000 0.463 209 D N -1.190 119.206 120.400 -0.006 0.000 3.161 209 D HA 0.345 4.986 4.640 0.000 0.000 0.224 209 D C 0.185 176.503 176.300 0.030 0.000 1.180 209 D CA -0.406 53.622 54.000 0.046 0.000 1.207 209 D CB 0.306 41.129 40.800 0.038 0.000 1.008 209 D HN 0.709 nan 8.370 nan 0.000 0.316 210 N N -0.516 118.200 118.700 0.026 0.000 2.183 210 N HA -0.017 4.723 4.740 0.000 0.000 0.214 210 N C -1.012 174.498 175.510 0.000 0.000 1.441 210 N CA 0.178 53.240 53.050 0.020 0.000 1.255 210 N CB 0.335 38.834 38.487 0.021 0.000 1.072 210 N HN 0.127 nan 8.380 nan 0.000 0.650 211 V N -0.026 119.871 119.914 -0.029 0.000 3.214 211 V HA 0.664 4.784 4.120 0.000 0.000 0.306 211 V C 0.052 176.034 176.094 -0.187 0.000 1.078 211 V CA -0.163 62.080 62.300 -0.095 0.000 1.077 211 V CB 1.270 33.013 31.823 -0.134 0.000 1.121 211 V HN 0.174 nan 8.190 nan 0.000 0.468 212 D N -0.060 120.205 120.400 -0.224 0.000 2.533 212 D HA 0.688 5.328 4.640 0.000 0.000 0.247 212 D C -1.015 175.050 176.300 -0.392 0.000 1.056 212 D CA -0.651 53.188 54.000 -0.269 0.000 1.054 212 D CB 1.098 41.851 40.800 -0.079 0.000 1.400 212 D HN 0.424 nan 8.370 nan 0.000 0.533 213 F N -0.685 119.231 119.950 -0.056 0.000 2.483 213 F HA 0.625 5.152 4.527 0.000 0.000 0.329 213 F C 0.418 176.126 175.800 -0.154 0.000 1.064 213 F CA -0.885 57.055 58.000 -0.099 0.000 0.986 213 F CB 1.613 40.542 39.000 -0.119 0.000 1.218 213 F HN 0.127 nan 8.300 nan 0.000 0.484 214 K N 0.390 120.744 120.400 -0.077 0.000 2.385 214 K HA 0.719 5.039 4.320 0.000 0.000 0.248 214 K C -1.703 174.531 176.600 -0.610 0.000 0.955 214 K CA -0.298 55.815 56.287 -0.291 0.000 0.816 214 K CB 1.617 33.939 32.500 -0.296 0.000 1.250 214 K HN 0.739 nan 8.250 nan 0.000 0.434 215 c N 1.865 120.242 118.600 -0.371 0.000 2.470 215 c HA 0.594 5.164 4.570 0.000 0.000 0.341 215 c C -0.569 173.555 174.090 0.055 0.000 1.190 215 c CA -0.782 55.431 56.329 -0.193 0.000 1.904 215 c CB 1.320 43.853 42.510 0.037 0.000 2.354 215 c HN 0.839 nan 8.230 nan 0.000 0.509 216 K N 0.864 121.547 120.400 0.470 0.000 2.156 216 K HA 0.563 4.883 4.320 0.000 0.000 0.250 216 K C -0.699 176.141 176.600 0.401 0.000 0.955 216 K CA -0.018 56.569 56.287 0.500 0.000 0.855 216 K CB 0.737 33.601 32.500 0.606 0.000 1.101 216 K HN 0.747 nan 8.250 nan 0.000 0.434 217 Y N -0.384 119.985 120.300 0.114 0.000 2.904 217 Y HA -0.332 4.218 4.550 0.000 0.000 0.466 217 Y C 0.505 176.376 175.900 -0.048 0.000 1.202 217 Y CA 1.447 59.542 58.100 -0.010 0.000 2.491 217 Y CB -1.151 37.260 38.460 -0.081 0.000 1.237 217 Y HN 0.694 nan 8.280 nan 0.000 0.633 218 G N -0.344 108.462 108.800 0.011 0.000 2.814 218 G HA2 0.578 4.538 3.960 0.000 0.000 0.300 218 G HA3 0.578 4.538 3.960 0.000 0.000 0.300 218 G C -1.995 172.822 174.900 -0.137 0.000 1.406 218 G CA -0.212 44.869 45.100 -0.032 0.000 1.041 218 G HN 0.310 nan 8.290 nan 0.000 0.532 219 Y N 0.709 121.046 120.300 0.061 0.000 2.605 219 Y HA 0.693 5.243 4.550 0.000 0.000 0.343 219 Y C 0.010 175.922 175.900 0.020 0.000 1.036 219 Y CA -1.265 56.858 58.100 0.038 0.000 1.065 219 Y CB 2.703 41.186 38.460 0.038 0.000 1.288 219 Y HN 0.320 nan 8.280 nan 0.000 0.481 220 K N 1.529 122.058 120.400 0.214 0.000 2.207 220 K HA 0.594 4.914 4.320 0.000 0.000 0.255 220 K C -1.698 174.938 176.600 0.059 0.000 0.941 220 K CA -0.507 55.842 56.287 0.103 0.000 0.825 220 K CB 0.880 33.425 32.500 0.075 0.000 1.119 220 K HN 0.472 nan 8.250 nan 0.000 0.430 221 L N 1.666 122.910 121.223 0.034 0.000 2.346 221 L HA 0.499 4.839 4.340 0.000 0.000 0.276 221 L C -0.494 176.379 176.870 0.005 0.000 1.006 221 L CA -0.452 54.392 54.840 0.006 0.000 0.817 221 L CB 1.746 43.809 42.059 0.006 0.000 1.272 221 L HN 0.654 nan 8.230 nan 0.000 0.421 222 S N 1.868 117.564 115.700 -0.006 0.000 2.539 222 S HA 0.827 5.297 4.470 0.000 0.000 0.235 222 S C -0.403 174.195 174.600 -0.003 0.000 1.326 222 S CA -0.253 57.946 58.200 -0.002 0.000 1.183 222 S CB 0.570 63.768 63.200 -0.003 0.000 1.073 222 S HN 1.006 nan 8.310 nan 0.000 0.480 223 G N 1.637 110.442 108.800 0.008 0.000 2.404 223 G HA2 0.392 4.352 3.960 0.000 0.000 0.298 223 G HA3 0.392 4.352 3.960 0.000 0.000 0.298 223 G C -0.913 174.002 174.900 0.025 0.000 1.577 223 G CA -0.526 44.583 45.100 0.016 0.000 0.847 223 G HN 0.597 nan 8.290 nan 0.000 0.598 224 S N -0.637 115.081 115.700 0.030 0.000 2.584 224 S HA 0.557 5.028 4.470 0.000 0.000 0.270 224 S C 0.674 175.296 174.600 0.038 0.000 1.346 224 S CA 0.037 58.256 58.200 0.031 0.000 1.018 224 S CB 0.544 63.763 63.200 0.031 0.000 0.899 224 S HN 0.864 nan 8.310 nan 0.000 0.542 225 S N 2.666 118.384 115.700 0.029 0.000 2.488 225 S HA 0.572 5.042 4.470 0.000 0.000 0.310 225 S C -1.161 173.451 174.600 0.020 0.000 1.093 225 S CA -0.652 57.563 58.200 0.025 0.000 1.129 225 S CB 0.322 63.531 63.200 0.015 0.000 0.989 225 S HN 0.822 nan 8.310 nan 0.000 0.479 226 S N 1.159 116.876 115.700 0.028 0.000 2.596 226 S HA 0.452 4.922 4.470 0.000 0.000 0.305 226 S C -1.044 173.593 174.600 0.061 0.000 1.086 226 S CA -0.793 57.425 58.200 0.030 0.000 0.909 226 S CB 1.021 64.242 63.200 0.035 0.000 1.106 226 S HN 0.210 nan 8.310 nan 0.000 0.450 227 S N 2.381 118.116 115.700 0.058 0.000 2.653 227 S HA 0.729 5.199 4.470 0.000 0.000 0.272 227 S C -0.485 174.242 174.600 0.211 0.000 1.221 227 S CA -0.505 57.801 58.200 0.178 0.000 1.149 227 S CB 1.114 64.345 63.200 0.052 0.000 1.029 227 S HN 0.865 nan 8.310 nan 0.000 0.481 228 T N 0.537 115.191 114.554 0.166 0.000 2.932 228 T HA 0.516 4.866 4.350 0.000 0.000 0.289 228 T C -0.281 174.260 174.700 -0.264 0.000 1.039 228 T CA -0.635 61.447 62.100 -0.030 0.000 1.024 228 T CB 1.373 70.225 68.868 -0.026 0.000 1.090 228 T HN 0.531 nan 8.240 nan 0.000 0.496 229 c N 1.533 119.873 118.600 -0.433 0.000 2.370 229 c HA 0.780 5.350 4.570 0.000 0.000 0.354 229 c C 0.330 174.214 174.090 -0.345 0.000 1.218 229 c CA -0.056 55.886 56.329 -0.644 0.000 2.154 229 c CB 0.125 42.266 42.510 -0.615 0.000 2.391 229 c HN 0.944 nan 8.230 nan 0.000 0.540 230 S N 4.059 119.559 115.700 -0.332 0.000 2.638 230 S HA 0.681 5.151 4.470 0.000 0.000 0.302 230 S C -2.789 171.711 174.600 -0.166 0.000 1.096 230 S CA -0.593 57.495 58.200 -0.187 0.000 0.953 230 S CB 1.960 65.090 63.200 -0.117 0.000 1.107 230 S HN 0.769 nan 8.310 nan 0.000 0.503 231 P HA 0.388 nan 4.420 nan 0.000 0.276 231 P C 0.768 178.023 177.300 -0.074 0.000 1.230 231 P CA 0.566 63.602 63.100 -0.106 0.000 0.776 231 P CB 0.484 32.120 31.700 -0.106 0.000 0.888 232 G N 3.729 112.492 108.800 -0.061 0.000 2.728 232 G HA2 -0.264 3.696 3.960 0.000 0.000 0.269 232 G HA3 -0.264 3.696 3.960 0.000 0.000 0.269 232 G C -0.246 174.638 174.900 -0.026 0.000 1.334 232 G CA 0.328 45.409 45.100 -0.031 0.000 0.974 232 G HN 0.737 nan 8.290 nan 0.000 0.550 233 N N 1.451 120.145 118.700 -0.010 0.000 2.675 233 N HA 0.578 5.318 4.740 0.000 0.000 0.254 233 N C -0.811 174.720 175.510 0.036 0.000 1.224 233 N CA 0.548 53.609 53.050 0.017 0.000 0.777 233 N CB 1.075 39.588 38.487 0.043 0.000 1.256 233 N HN 0.874 nan 8.380 nan 0.000 0.531 234 T N -0.918 113.635 114.554 -0.002 0.000 2.900 234 T HA 0.505 4.855 4.350 0.000 0.000 0.303 234 T C -1.299 173.387 174.700 -0.024 0.000 1.142 234 T CA -0.592 61.526 62.100 0.030 0.000 1.007 234 T CB 1.099 69.963 68.868 -0.007 0.000 1.156 234 T HN 0.231 nan 8.240 nan 0.000 0.490 235 W N 1.067 122.366 121.300 -0.002 0.000 2.900 235 W HA 0.637 5.297 4.660 0.000 0.000 0.336 235 W C -0.403 176.119 176.519 0.006 0.000 1.064 235 W CA -0.574 56.773 57.345 0.003 0.000 1.237 235 W CB 2.014 31.482 29.460 0.014 0.000 1.391 235 W HN 0.425 nan 8.180 nan 0.000 0.468 236 K N 4.656 125.182 120.400 0.211 0.000 2.507 236 K HA 0.410 4.731 4.320 0.000 0.000 0.251 236 K C -2.594 174.091 176.600 0.141 0.000 0.943 236 K CA -1.744 54.627 56.287 0.140 0.000 0.794 236 K CB 2.791 35.325 32.500 0.056 0.000 1.188 236 K HN 0.022 nan 8.250 nan 0.000 0.428 237 P HA 0.094 nan 4.420 nan 0.000 0.276 237 P C -0.615 176.771 177.300 0.143 0.000 1.244 237 P CA -0.444 62.723 63.100 0.112 0.000 0.801 237 P CB 0.705 32.451 31.700 0.077 0.000 1.006 238 E N 1.245 121.511 120.200 0.109 0.000 2.604 238 E HA -0.042 4.308 4.350 0.000 0.000 0.267 238 E C -0.047 176.586 176.600 0.054 0.000 0.970 238 E CA 0.025 56.480 56.400 0.093 0.000 0.956 238 E CB -0.060 29.673 29.700 0.055 0.000 0.939 238 E HN 0.209 nan 8.360 nan 0.000 0.465 239 L N 6.082 127.308 121.223 0.005 0.000 2.720 239 L HA -0.041 4.299 4.340 0.000 0.000 0.289 239 L C -1.642 175.187 176.870 -0.068 0.000 1.232 239 L CA -0.124 54.668 54.840 -0.080 0.000 0.915 239 L CB -1.205 40.756 42.059 -0.162 0.000 1.184 239 L HN 0.631 nan 8.230 nan 0.000 0.491 240 P HA 0.333 nan 4.420 nan 0.000 0.277 240 P C -0.415 176.814 177.300 -0.118 0.000 1.240 240 P CA -0.644 62.423 63.100 -0.055 0.000 0.798 240 P CB 1.493 33.201 31.700 0.013 0.000 0.979 241 K N 0.808 121.155 120.400 -0.089 0.000 2.316 241 K HA 0.423 4.743 4.320 0.000 0.000 0.251 241 K C -1.297 175.238 176.600 -0.107 0.000 0.934 241 K CA -0.616 55.605 56.287 -0.110 0.000 0.802 241 K CB 1.517 33.967 32.500 -0.082 0.000 1.171 241 K HN 0.494 nan 8.250 nan 0.000 0.426 242 c N 4.269 122.774 118.600 -0.157 0.000 2.293 242 c HA 0.706 5.276 4.570 0.000 0.000 0.323 242 c C -0.838 173.124 174.090 -0.213 0.000 1.240 242 c CA -0.576 55.642 56.329 -0.185 0.000 1.497 242 c CB -0.407 41.937 42.510 -0.276 0.000 2.171 242 c HN 0.475 nan 8.230 nan 0.000 0.465 243 V N 7.154 127.014 119.914 -0.089 0.000 2.610 243 V HA 0.686 4.806 4.120 0.000 0.000 0.298 243 V C -0.092 176.074 176.094 0.120 0.000 1.067 243 V CA -0.567 61.717 62.300 -0.026 0.000 0.894 243 V CB 1.221 33.026 31.823 -0.029 0.000 1.015 243 V HN 1.062 nan 8.190 nan 0.000 0.432 244 R N 0.000 120.687 120.500 0.312 0.000 2.786 244 R HA 0.000 4.340 4.340 0.000 0.000 0.208 244 R CA 0.000 56.322 56.100 0.370 0.000 0.921 244 R CB 0.000 30.423 30.300 0.205 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535