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 3it8_1_K DATA FIRST_RESID 1 DATA SEQUENCE ITLKYNYTVT LKDDGLYDGV FYDHYNDQLV TKISYNHETR HGNVNFRADW DATA SEQUENCE FNISRSPHTP GNDYNFNFWY SLMKETLEEI NKNDSTKTTS LSLITGCYET DATA SEQUENCE GLLFGSYGYV ETANGPLARY HTGDKRFTKM THKGFPKVGM LTVKNTLWKD DATA SEQUENCE VKAYLGGFEY MGCSLAILDY QKMAKGKIPK DTTPTVKVTG NELEDGNMTL DATA SEQUENCE EcTVNSFYPP DVITKWIESE HFKGEYKYVN GRYYPEWGRK SNYEPGEPGF DATA SEQUENCE PWNIKKDKDA NTYSLTDLVR TTSKMSSQPV cVVFHDTLEA QVYTcSEGc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.046 176.117 -0.118 0.000 1.063 1 I CA 0.000 61.202 61.300 -0.164 0.000 1.566 1 I CB 0.000 37.982 38.000 -0.031 0.000 1.214 2 T N 3.531 117.942 114.554 -0.239 0.000 2.933 2 T HA 0.723 5.073 4.350 0.000 0.000 0.305 2 T C -1.743 172.907 174.700 -0.084 0.000 1.092 2 T CA -0.459 61.586 62.100 -0.092 0.000 1.008 2 T CB 2.101 70.920 68.868 -0.082 0.000 1.102 2 T HN 0.602 nan 8.240 nan 0.000 0.469 3 L N 3.649 124.888 121.223 0.026 0.000 2.404 3 L HA 0.689 5.029 4.340 0.000 0.000 0.272 3 L C -0.864 176.045 176.870 0.065 0.000 0.980 3 L CA -0.363 54.484 54.840 0.012 0.000 0.836 3 L CB 1.236 43.220 42.059 -0.124 0.000 1.238 3 L HN 0.529 nan 8.230 nan 0.000 0.408 4 K N 4.003 124.517 120.400 0.189 0.000 2.397 4 K HA 0.522 4.842 4.320 0.000 0.000 0.253 4 K C -1.863 175.004 176.600 0.446 0.000 0.932 4 K CA -0.638 55.823 56.287 0.290 0.000 0.795 4 K CB 1.308 33.978 32.500 0.284 0.000 1.159 4 K HN 0.413 nan 8.250 nan 0.000 0.424 5 Y N 2.149 122.560 120.300 0.185 0.000 2.335 5 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 5 Y C -0.142 175.776 175.900 0.030 0.000 0.977 5 Y CA -1.501 56.644 58.100 0.075 0.000 1.114 5 Y CB 1.678 40.318 38.460 0.300 0.000 1.182 5 Y HN 0.566 nan 8.280 nan 0.000 0.463 6 N N 3.386 122.030 118.700 -0.092 0.000 2.491 6 N HA 0.248 4.989 4.740 0.000 0.000 0.274 6 N C -2.094 173.399 175.510 -0.029 0.000 1.023 6 N CA -0.522 52.543 53.050 0.025 0.000 0.902 6 N CB 0.505 39.044 38.487 0.087 0.000 1.267 6 N HN 0.365 nan 8.380 nan 0.000 0.503 7 Y N 1.275 121.671 120.300 0.159 0.000 2.331 7 Y HA 0.473 5.023 4.550 0.000 0.000 0.338 7 Y C 0.224 176.210 175.900 0.143 0.000 0.992 7 Y CA -0.467 57.762 58.100 0.216 0.000 1.121 7 Y CB 2.077 40.600 38.460 0.104 0.000 1.184 7 Y HN 0.257 nan 8.280 nan 0.000 0.469 8 T N 3.466 118.215 114.554 0.326 0.000 2.928 8 T HA 0.500 4.850 4.350 0.000 0.000 0.296 8 T C -0.956 173.896 174.700 0.253 0.000 1.000 8 T CA -0.799 61.448 62.100 0.245 0.000 0.989 8 T CB 0.926 69.927 68.868 0.221 0.000 1.005 8 T HN 0.482 nan 8.240 nan 0.000 0.442 9 V N 1.162 121.192 119.914 0.193 0.000 2.513 9 V HA 0.953 5.073 4.120 0.000 0.000 0.299 9 V C -0.416 175.803 176.094 0.208 0.000 1.035 9 V CA -0.476 61.949 62.300 0.208 0.000 0.889 9 V CB 1.576 33.431 31.823 0.053 0.000 0.988 9 V HN 0.866 nan 8.190 nan 0.000 0.440 10 T N 4.679 119.377 114.554 0.239 0.000 2.907 10 T HA 0.493 4.843 4.350 0.000 0.000 0.292 10 T C 0.632 175.396 174.700 0.107 0.000 1.043 10 T CA -0.545 61.656 62.100 0.169 0.000 1.003 10 T CB 2.126 71.077 68.868 0.139 0.000 1.084 10 T HN 0.668 nan 8.240 nan 0.000 0.483 11 L N 0.805 122.018 121.223 -0.017 0.000 2.552 11 L HA 0.078 4.418 4.340 0.000 0.000 0.227 11 L C 1.100 177.868 176.870 -0.170 0.000 1.146 11 L CA 0.588 55.265 54.840 -0.272 0.000 0.858 11 L CB -0.160 41.758 42.059 -0.235 0.000 0.969 11 L HN 0.663 nan 8.230 nan 0.000 0.451 12 K N 0.500 120.873 120.400 -0.044 0.000 2.104 12 K HA -0.284 4.036 4.320 0.000 0.000 0.393 12 K C 0.654 177.228 176.600 -0.042 0.000 1.666 12 K CA 1.562 57.840 56.287 -0.016 0.000 0.850 12 K CB -0.914 31.586 32.500 -0.001 0.000 1.151 12 K HN 0.484 nan 8.250 nan 0.000 0.823 13 D N 0.623 121.005 120.400 -0.030 0.000 1.409 13 D HA -0.057 4.583 4.640 0.000 0.000 0.332 13 D C -0.056 176.210 176.300 -0.056 0.000 1.243 13 D CA 1.084 55.065 54.000 -0.033 0.000 1.026 13 D CB -0.170 40.617 40.800 -0.021 0.000 1.894 13 D HN 0.473 nan 8.370 nan 0.000 0.621 14 D N -1.237 119.132 120.400 -0.052 0.000 2.344 14 D HA 0.592 5.232 4.640 0.000 0.000 0.239 14 D C 0.471 176.729 176.300 -0.069 0.000 1.064 14 D CA 0.252 54.216 54.000 -0.060 0.000 0.829 14 D CB 1.608 42.385 40.800 -0.038 0.000 1.129 14 D HN 0.635 nan 8.370 nan 0.000 0.506 15 G N 1.214 109.956 108.800 -0.097 0.000 1.954 15 G HA2 -0.122 3.838 3.960 0.000 0.000 0.169 15 G HA3 -0.122 3.838 3.960 0.000 0.000 0.169 15 G C -0.626 174.205 174.900 -0.114 0.000 1.013 15 G CA -0.754 44.298 45.100 -0.081 0.000 1.258 15 G HN 0.430 nan 8.290 nan 0.000 0.442 16 L N 0.342 121.518 121.223 -0.079 0.000 2.475 16 L HA 0.568 4.908 4.340 0.000 0.000 0.250 16 L C -0.142 176.720 176.870 -0.014 0.000 1.224 16 L CA -0.500 54.357 54.840 0.028 0.000 0.821 16 L CB 0.127 42.137 42.059 -0.082 0.000 1.141 16 L HN 0.426 nan 8.230 nan 0.000 0.494 17 Y N -0.617 119.829 120.300 0.245 0.000 2.328 17 Y HA 0.278 4.828 4.550 0.000 0.000 0.337 17 Y C 0.038 176.197 175.900 0.431 0.000 0.966 17 Y CA -0.705 57.535 58.100 0.233 0.000 1.136 17 Y CB 1.011 39.530 38.460 0.098 0.000 1.170 17 Y HN 0.432 nan 8.280 nan 0.000 0.470 18 D N 1.690 122.374 120.400 0.474 0.000 2.283 18 D HA 0.501 5.141 4.640 0.000 0.000 0.248 18 D C -0.019 176.587 176.300 0.510 0.000 1.072 18 D CA 0.042 54.349 54.000 0.512 0.000 0.929 18 D CB 1.914 42.927 40.800 0.354 0.000 1.182 18 D HN 0.792 nan 8.370 nan 0.000 0.433 19 G N -0.441 108.658 108.800 0.498 0.000 2.687 19 G HA2 0.575 4.535 3.960 0.000 0.000 0.301 19 G HA3 0.575 4.535 3.960 0.000 0.000 0.301 19 G C -0.837 174.364 174.900 0.502 0.000 1.416 19 G CA -0.577 44.870 45.100 0.578 0.000 1.005 19 G HN 0.330 nan 8.290 nan 0.000 0.509 20 V N -0.391 119.776 119.914 0.421 0.000 3.078 20 V HA 0.901 5.021 4.120 0.000 0.000 0.311 20 V C -1.330 174.886 176.094 0.204 0.000 1.138 20 V CA -1.369 61.031 62.300 0.166 0.000 1.007 20 V CB 1.888 33.670 31.823 -0.069 0.000 1.045 20 V HN 0.883 nan 8.190 nan 0.000 0.432 21 F N 2.391 122.147 119.950 -0.324 0.000 2.569 21 F HA 0.854 5.381 4.527 0.000 0.000 0.312 21 F C -1.840 173.511 175.800 -0.748 0.000 1.109 21 F CA -0.934 56.806 58.000 -0.434 0.000 0.919 21 F CB 1.988 40.780 39.000 -0.347 0.000 1.211 21 F HN 0.598 nan 8.300 nan 0.000 0.446 22 Y N 3.588 122.992 120.300 -1.494 0.000 2.442 22 Y HA 0.368 4.918 4.550 0.000 0.000 0.344 22 Y C -0.919 174.105 175.900 -1.459 0.000 0.976 22 Y CA -0.965 56.438 58.100 -1.162 0.000 1.040 22 Y CB 1.772 39.907 38.460 -0.541 0.000 1.228 22 Y HN 0.497 nan 8.280 nan 0.000 0.451 23 D N 2.468 122.330 120.400 -0.898 0.000 2.440 23 D HA 0.201 4.841 4.640 0.000 0.000 0.239 23 D C -1.240 174.900 176.300 -0.268 0.000 1.084 23 D CA -0.322 53.401 54.000 -0.462 0.000 0.843 23 D CB 0.541 41.157 40.800 -0.308 0.000 1.097 23 D HN 0.611 nan 8.370 nan 0.000 0.531 24 H N 3.442 122.572 119.070 0.101 0.000 2.547 24 H HA 0.147 4.703 4.556 0.000 0.000 0.342 24 H C -1.075 174.376 175.328 0.204 0.000 1.048 24 H CA -0.499 55.630 56.048 0.135 0.000 1.204 24 H CB 1.395 31.190 29.762 0.055 0.000 1.493 24 H HN 0.415 nan 8.280 nan 0.000 0.511 25 Y N 5.353 125.833 120.300 0.300 0.000 2.353 25 Y HA 0.113 4.663 4.550 0.000 0.000 0.340 25 Y C 0.383 176.438 175.900 0.258 0.000 0.972 25 Y CA -0.521 57.737 58.100 0.262 0.000 1.157 25 Y CB 0.006 38.759 38.460 0.489 0.000 1.157 25 Y HN 0.777 nan 8.280 nan 0.000 0.495 26 N N 2.125 120.613 118.700 -0.352 0.000 1.191 26 N HA -0.306 4.434 4.740 0.000 0.000 0.120 26 N C 0.129 175.611 175.510 -0.046 0.000 0.826 26 N CA 1.880 54.763 53.050 -0.278 0.000 0.876 26 N CB -0.877 37.441 38.487 -0.282 0.000 1.050 26 N HN 0.844 nan 8.380 nan 0.000 0.603 27 D N 0.664 121.088 120.400 0.039 0.000 2.358 27 D HA 0.035 4.675 4.640 0.000 0.000 0.224 27 D C -0.314 176.127 176.300 0.234 0.000 1.123 27 D CA 0.374 54.424 54.000 0.083 0.000 0.833 27 D CB -0.180 40.699 40.800 0.132 0.000 0.946 27 D HN 0.268 nan 8.370 nan 0.000 0.505 28 Q N 1.014 121.030 119.800 0.360 0.000 2.322 28 Q HA 0.260 4.600 4.340 0.000 0.000 0.256 28 Q C -0.219 176.081 176.000 0.499 0.000 0.960 28 Q CA -0.915 55.172 55.803 0.473 0.000 0.934 28 Q CB 2.080 31.208 28.738 0.650 0.000 1.200 28 Q HN 0.258 nan 8.270 nan 0.000 0.435 29 L N 3.502 124.932 121.223 0.346 0.000 2.455 29 L HA -0.003 4.337 4.340 0.000 0.000 0.272 29 L C 0.355 177.313 176.870 0.147 0.000 1.174 29 L CA 0.649 55.511 54.840 0.037 0.000 0.869 29 L CB 0.685 42.627 42.059 -0.196 0.000 1.130 29 L HN 0.494 nan 8.230 nan 0.000 0.474 30 V N 2.849 122.773 119.914 0.015 0.000 3.013 30 V HA 0.266 4.386 4.120 0.000 0.000 0.238 30 V C 0.554 176.653 176.094 0.008 0.000 1.161 30 V CA 0.882 63.146 62.300 -0.059 0.000 1.170 30 V CB 0.456 32.156 31.823 -0.204 0.000 0.917 30 V HN 0.886 nan 8.190 nan 0.000 0.478 31 T N 0.715 115.250 114.554 -0.032 0.000 2.956 31 T HA 0.432 4.782 4.350 0.000 0.000 0.312 31 T C -1.087 173.537 174.700 -0.127 0.000 1.151 31 T CA -0.560 61.534 62.100 -0.010 0.000 1.024 31 T CB 2.743 71.569 68.868 -0.070 0.000 1.140 31 T HN 0.202 nan 8.240 nan 0.000 0.473 32 K N 3.043 123.420 120.400 -0.039 0.000 2.397 32 K HA 0.778 5.098 4.320 0.000 0.000 0.253 32 K C -1.585 174.890 176.600 -0.208 0.000 0.932 32 K CA -0.736 55.428 56.287 -0.206 0.000 0.795 32 K CB 1.283 33.734 32.500 -0.082 0.000 1.159 32 K HN 0.565 nan 8.250 nan 0.000 0.424 33 I N 2.581 122.955 120.570 -0.326 0.000 2.619 33 I HA 0.282 4.452 4.170 0.000 0.000 0.292 33 I C -0.869 174.937 176.117 -0.519 0.000 1.100 33 I CA -0.656 60.390 61.300 -0.424 0.000 1.043 33 I CB 2.455 40.121 38.000 -0.555 0.000 1.239 33 I HN 0.749 nan 8.210 nan 0.000 0.420 34 S N 3.898 119.316 115.700 -0.470 0.000 2.569 34 S HA 0.482 4.952 4.470 0.000 0.000 0.280 34 S C -1.094 173.370 174.600 -0.227 0.000 1.111 34 S CA -0.775 57.266 58.200 -0.264 0.000 0.887 34 S CB 1.684 64.821 63.200 -0.105 0.000 1.095 34 S HN 0.487 nan 8.310 nan 0.000 0.476 35 Y N 3.059 123.278 120.300 -0.135 0.000 2.436 35 Y HA 0.319 4.870 4.550 0.000 0.000 0.336 35 Y C 0.381 176.111 175.900 -0.284 0.000 1.049 35 Y CA -0.380 57.589 58.100 -0.219 0.000 1.294 35 Y CB 0.446 38.582 38.460 -0.539 0.000 1.179 35 Y HN 0.834 nan 8.280 nan 0.000 0.520 36 N N 5.445 123.722 118.700 -0.705 0.000 2.406 36 N HA -0.011 4.729 4.740 0.000 0.000 0.251 36 N C 0.714 175.757 175.510 -0.777 0.000 1.069 36 N CA 0.169 52.904 53.050 -0.525 0.000 0.947 36 N CB 0.257 38.558 38.487 -0.310 0.000 1.111 36 N HN 0.835 nan 8.380 nan 0.000 0.497 37 H N 2.268 121.165 119.070 -0.289 0.000 2.457 37 H HA -0.083 4.473 4.556 0.000 0.000 0.294 37 H C 1.123 176.377 175.328 -0.123 0.000 1.064 37 H CA 0.965 56.932 56.048 -0.135 0.000 1.330 37 H CB 0.625 30.414 29.762 0.046 0.000 1.395 37 H HN 0.714 nan 8.280 nan 0.000 0.541 38 E N 0.276 120.449 120.200 -0.046 0.000 2.016 38 E HA -0.101 4.250 4.350 0.000 0.000 0.190 38 E C 1.733 178.250 176.600 -0.139 0.000 0.985 38 E CA 1.361 57.726 56.400 -0.058 0.000 0.802 38 E CB 0.310 29.977 29.700 -0.055 0.000 0.762 38 E HN 0.215 nan 8.360 nan 0.000 0.448 39 T N 0.163 114.564 114.554 -0.255 0.000 2.985 39 T HA -0.014 4.336 4.350 0.000 0.000 0.266 39 T C 0.325 174.764 174.700 -0.434 0.000 1.076 39 T CA 0.482 62.346 62.100 -0.393 0.000 1.135 39 T CB 0.111 68.612 68.868 -0.612 0.000 0.890 39 T HN 0.130 nan 8.240 nan 0.000 0.480 40 R N 1.423 121.648 120.500 -0.459 0.000 3.644 40 R HA -0.112 4.228 4.340 0.000 0.000 0.308 40 R C -0.109 176.083 176.300 -0.181 0.000 1.161 40 R CA 0.881 56.789 56.100 -0.320 0.000 0.819 40 R CB -2.968 27.320 30.300 -0.019 0.000 1.363 40 R HN 0.916 nan 8.270 nan 0.000 0.479 41 H N -4.420 114.403 119.070 -0.412 0.000 2.948 41 H HA 0.620 5.176 4.556 0.000 0.000 0.315 41 H C 0.129 175.354 175.328 -0.172 0.000 1.360 41 H CA -0.706 55.290 56.048 -0.087 0.000 1.125 41 H CB 1.190 30.952 29.762 -0.000 0.000 1.844 41 H HN 0.102 nan 8.280 nan 0.000 0.529 42 G N 0.321 109.250 108.800 0.214 0.000 2.537 42 G HA2 0.304 4.265 3.960 0.000 0.000 0.273 42 G HA3 0.304 4.265 3.960 0.000 0.000 0.273 42 G C -0.767 173.994 174.900 -0.232 0.000 1.189 42 G CA -0.640 44.396 45.100 -0.106 0.000 0.881 42 G HN 0.653 nan 8.290 nan 0.000 0.535 43 N N -0.798 117.732 118.700 -0.284 0.000 2.235 43 N HA 0.289 5.029 4.740 0.000 0.000 0.293 43 N C -0.863 174.517 175.510 -0.218 0.000 1.083 43 N CA -0.502 52.430 53.050 -0.198 0.000 0.801 43 N CB 2.472 40.895 38.487 -0.107 0.000 1.559 43 N HN 0.194 nan 8.380 nan 0.000 0.472 44 V N 2.962 122.782 119.914 -0.157 0.000 2.427 44 V HA 0.138 4.258 4.120 0.000 0.000 0.268 44 V C 1.112 177.158 176.094 -0.081 0.000 1.046 44 V CA -0.206 62.022 62.300 -0.121 0.000 0.970 44 V CB 0.344 32.121 31.823 -0.078 0.000 1.001 44 V HN 0.554 nan 8.190 nan 0.000 0.476 45 N N 3.516 122.182 118.700 -0.057 0.000 2.402 45 N HA 0.123 4.863 4.740 0.000 0.000 0.174 45 N C -0.092 175.475 175.510 0.095 0.000 1.027 45 N CA 0.649 53.702 53.050 0.004 0.000 0.891 45 N CB 0.602 39.093 38.487 0.005 0.000 1.016 45 N HN 0.602 nan 8.380 nan 0.000 0.439 46 F N 0.451 120.356 119.950 -0.075 0.000 2.601 46 F HA 0.562 5.089 4.527 0.000 0.000 0.309 46 F C -1.185 174.577 175.800 -0.064 0.000 1.089 46 F CA -1.105 56.863 58.000 -0.054 0.000 0.940 46 F CB 1.828 40.806 39.000 -0.037 0.000 1.273 46 F HN -0.319 nan 8.300 nan 0.000 0.450 47 R N 3.971 123.924 120.500 -0.912 0.000 2.518 47 R HA 0.695 5.035 4.340 0.000 0.000 0.287 47 R C -1.563 174.244 176.300 -0.822 0.000 1.135 47 R CA -0.334 55.441 56.100 -0.543 0.000 0.967 47 R CB 1.356 31.493 30.300 -0.272 0.000 1.212 47 R HN 0.869 nan 8.270 nan 0.000 0.422 48 A N 3.067 125.591 122.820 -0.493 0.000 2.540 48 A HA 0.060 4.380 4.320 0.000 0.000 0.239 48 A C 0.820 178.166 177.584 -0.397 0.000 1.061 48 A CA 0.495 52.286 52.037 -0.410 0.000 0.758 48 A CB 0.160 18.795 19.000 -0.609 0.000 0.991 48 A HN 0.945 nan 8.150 nan 0.000 0.502 49 D N 2.485 122.763 120.400 -0.203 0.000 2.218 49 D HA -0.205 4.435 4.640 0.000 0.000 0.204 49 D C 1.348 177.667 176.300 0.033 0.000 0.976 49 D CA 1.656 55.616 54.000 -0.066 0.000 0.853 49 D CB -0.315 40.511 40.800 0.043 0.000 0.939 49 D HN 0.924 nan 8.370 nan 0.000 0.481 50 W N -0.023 121.332 121.300 0.091 0.000 3.047 50 W HA 0.263 4.923 4.660 0.000 0.000 0.250 50 W C -0.186 176.406 176.519 0.123 0.000 1.314 50 W CA -0.900 56.501 57.345 0.095 0.000 1.540 50 W CB -0.812 28.717 29.460 0.114 0.000 1.127 50 W HN -0.271 nan 8.180 nan 0.000 0.679 51 F N 4.449 124.171 119.950 -0.381 0.000 2.334 51 F HA 0.330 4.857 4.527 0.000 0.000 0.367 51 F C 0.108 175.771 175.800 -0.229 0.000 1.115 51 F CA -1.341 56.430 58.000 -0.381 0.000 1.116 51 F CB 0.239 38.791 39.000 -0.746 0.000 1.230 51 F HN -0.232 nan 8.300 nan 0.000 0.484 52 N N 7.331 125.695 118.700 -0.560 0.000 2.469 52 N HA 0.036 4.776 4.740 0.000 0.000 0.239 52 N C 1.246 176.268 175.510 -0.814 0.000 1.053 52 N CA 0.032 52.791 53.050 -0.486 0.000 0.937 52 N CB 0.599 38.921 38.487 -0.276 0.000 1.163 52 N HN 0.956 nan 8.380 nan 0.000 0.509 53 I N 2.706 122.816 120.570 -0.768 0.000 2.657 53 I HA -0.249 3.921 4.170 0.000 0.000 0.261 53 I C 1.395 177.272 176.117 -0.400 0.000 1.212 53 I CA 0.912 61.812 61.300 -0.668 0.000 1.453 53 I CB 0.240 38.108 38.000 -0.219 0.000 1.092 53 I HN 0.451 nan 8.210 nan 0.000 0.452 54 S N 0.208 115.717 115.700 -0.317 0.000 2.461 54 S HA 0.019 4.489 4.470 0.000 0.000 0.228 54 S C 1.668 176.145 174.600 -0.205 0.000 1.005 54 S CA 0.530 58.603 58.200 -0.212 0.000 0.942 54 S CB -0.111 62.992 63.200 -0.161 0.000 0.776 54 S HN 0.454 nan 8.310 nan 0.000 0.514 55 R N 0.797 121.137 120.500 -0.267 0.000 2.356 55 R HA 0.223 4.563 4.340 0.000 0.000 0.234 55 R C 0.276 176.466 176.300 -0.184 0.000 0.929 55 R CA 0.092 56.072 56.100 -0.200 0.000 1.084 55 R CB 0.216 30.404 30.300 -0.187 0.000 1.105 55 R HN 0.075 nan 8.270 nan 0.000 0.515 56 S N 0.920 116.488 115.700 -0.220 0.000 2.062 56 S HA 0.272 4.742 4.470 0.000 0.000 0.163 56 S C -2.030 172.551 174.600 -0.033 0.000 1.612 56 S CA -1.672 56.480 58.200 -0.081 0.000 1.251 56 S CB 0.783 63.934 63.200 -0.083 0.000 1.174 56 S HN -0.066 nan 8.310 nan 0.000 0.428 57 P HA -0.152 nan 4.420 nan 0.000 0.218 57 P C 0.676 177.813 177.300 -0.271 0.000 1.147 57 P CA 1.295 64.257 63.100 -0.229 0.000 0.827 57 P CB 0.000 31.492 31.700 -0.348 0.000 0.778 58 H N -2.789 116.363 119.070 0.137 0.000 2.529 58 H HA 0.206 4.762 4.556 0.000 0.000 0.277 58 H C 0.162 175.678 175.328 0.313 0.000 1.004 58 H CA 0.453 56.624 56.048 0.205 0.000 1.167 58 H CB -0.232 29.650 29.762 0.201 0.000 1.445 58 H HN 0.067 nan 8.280 nan 0.000 0.554 59 T N 3.903 118.657 114.554 0.333 0.000 2.780 59 T HA 0.194 4.544 4.350 0.000 0.000 0.294 59 T C -2.182 172.545 174.700 0.046 0.000 0.949 59 T CA -1.255 61.046 62.100 0.335 0.000 1.074 59 T CB 1.445 70.505 68.868 0.319 0.000 0.910 59 T HN 0.077 nan 8.240 nan 0.000 0.501 60 P HA 0.131 nan 4.420 nan 0.000 0.264 60 P C 0.509 177.647 177.300 -0.270 0.000 1.179 60 P CA 0.081 63.104 63.100 -0.128 0.000 0.763 60 P CB 0.354 31.976 31.700 -0.131 0.000 0.806 61 G N 1.704 110.397 108.800 -0.179 0.000 2.563 61 G HA2 0.243 4.203 3.960 0.000 0.000 0.283 61 G HA3 0.243 4.203 3.960 0.000 0.000 0.283 61 G C -0.288 174.515 174.900 -0.163 0.000 1.309 61 G CA -0.629 44.370 45.100 -0.169 0.000 1.022 61 G HN 0.610 nan 8.290 nan 0.000 0.501 62 N N 0.204 118.835 118.700 -0.114 0.000 2.756 62 N HA -0.142 4.598 4.740 0.000 0.000 0.248 62 N C -0.592 174.896 175.510 -0.037 0.000 1.062 62 N CA 1.061 54.066 53.050 -0.075 0.000 0.696 62 N CB -1.277 37.162 38.487 -0.080 0.000 0.946 62 N HN 0.694 nan 8.380 nan 0.000 0.548 63 D N -0.699 119.676 120.400 -0.041 0.000 2.803 63 D HA -0.257 4.383 4.640 0.000 0.000 0.233 63 D C -0.217 176.197 176.300 0.191 0.000 1.182 63 D CA 1.120 55.172 54.000 0.087 0.000 0.726 63 D CB -1.280 39.542 40.800 0.038 0.000 0.987 63 D HN 0.632 nan 8.370 nan 0.000 0.412 64 Y N -1.445 118.734 120.300 -0.201 0.000 3.491 64 Y HA -0.380 4.170 4.550 0.000 0.000 0.215 64 Y C 0.969 176.827 175.900 -0.070 0.000 1.219 64 Y CA 0.885 58.824 58.100 -0.267 0.000 1.485 64 Y CB -2.851 35.117 38.460 -0.821 0.000 1.450 64 Y HN 0.516 nan 8.280 nan 0.000 0.603 65 N N -2.795 115.902 118.700 -0.005 0.000 2.708 65 N HA -0.308 4.432 4.740 0.000 0.000 0.249 65 N C 0.929 176.564 175.510 0.210 0.000 1.097 65 N CA 0.617 53.620 53.050 -0.079 0.000 0.710 65 N CB -1.172 37.009 38.487 -0.510 0.000 1.032 65 N HN 0.567 nan 8.380 nan 0.000 0.551 66 F N 1.428 121.470 119.950 0.152 0.000 2.069 66 F HA -0.191 4.336 4.527 0.000 0.000 0.298 66 F C 2.036 177.989 175.800 0.255 0.000 1.113 66 F CA 1.784 59.932 58.000 0.246 0.000 1.214 66 F CB -0.104 38.953 39.000 0.095 0.000 0.978 66 F HN 0.158 nan 8.300 nan 0.000 0.474 67 N N 0.260 119.117 118.700 0.262 0.000 2.104 67 N HA -0.263 4.477 4.740 0.000 0.000 0.190 67 N C 1.880 177.419 175.510 0.048 0.000 1.024 67 N CA 1.752 54.915 53.050 0.188 0.000 0.853 67 N CB -1.161 37.459 38.487 0.221 0.000 1.008 67 N HN 0.446 nan 8.380 nan 0.000 0.424 68 F N 0.408 120.280 119.950 -0.129 0.000 2.046 68 F HA -0.177 4.350 4.527 0.000 0.000 0.297 68 F C 2.100 177.694 175.800 -0.344 0.000 1.123 68 F CA 1.540 59.376 58.000 -0.274 0.000 1.199 68 F CB -0.643 38.092 39.000 -0.441 0.000 0.972 68 F HN 0.016 nan 8.300 nan 0.000 0.474 69 W N -1.065 120.090 121.300 -0.243 0.000 2.355 69 W HA -0.207 4.453 4.660 0.000 0.000 0.309 69 W C 2.525 178.759 176.519 -0.474 0.000 1.206 69 W CA 1.487 58.566 57.345 -0.443 0.000 1.284 69 W CB -1.186 27.973 29.460 -0.502 0.000 1.145 69 W HN 0.221 nan 8.180 nan 0.000 0.502 70 Y N 1.125 121.187 120.300 -0.396 0.000 2.069 70 Y HA -0.400 4.150 4.550 0.000 0.000 0.278 70 Y C 2.751 178.429 175.900 -0.370 0.000 1.175 70 Y CA 2.439 60.254 58.100 -0.474 0.000 1.134 70 Y CB -1.183 36.854 38.460 -0.705 0.000 0.965 70 Y HN -0.101 nan 8.280 nan 0.000 0.498 71 S N -0.341 115.121 115.700 -0.396 0.000 2.359 71 S HA -0.203 4.267 4.470 0.000 0.000 0.224 71 S C 2.021 176.339 174.600 -0.469 0.000 1.035 71 S CA 1.558 59.502 58.200 -0.426 0.000 1.018 71 S CB -0.864 62.205 63.200 -0.219 0.000 0.876 71 S HN 0.480 nan 8.310 nan 0.000 0.448 72 L N 1.122 122.036 121.223 -0.516 0.000 2.141 72 L HA 0.184 4.524 4.340 0.000 0.000 0.209 72 L C 2.240 178.935 176.870 -0.293 0.000 1.094 72 L CA 1.713 56.287 54.840 -0.445 0.000 0.763 72 L CB -0.607 41.045 42.059 -0.677 0.000 0.908 72 L HN 0.405 nan 8.230 nan 0.000 0.437 73 M N -1.063 118.369 119.600 -0.281 0.000 2.236 73 M HA -0.157 4.324 4.480 0.000 0.000 0.266 73 M C 2.240 178.352 176.300 -0.314 0.000 1.070 73 M CA 1.344 56.522 55.300 -0.204 0.000 1.137 73 M CB -0.306 32.210 32.600 -0.139 0.000 1.378 73 M HN 0.198 nan 8.290 nan 0.000 0.426 74 K N 0.957 121.041 120.400 -0.528 0.000 2.026 74 K HA -0.231 4.089 4.320 0.000 0.000 0.208 74 K C 1.877 178.164 176.600 -0.521 0.000 1.048 74 K CA 1.683 57.566 56.287 -0.673 0.000 0.929 74 K CB -0.102 31.846 32.500 -0.919 0.000 0.713 74 K HN 0.313 nan 8.250 nan 0.000 0.439 75 E N -0.300 119.667 120.200 -0.389 0.000 2.058 75 E HA -0.172 4.178 4.350 0.000 0.000 0.194 75 E C 1.612 178.099 176.600 -0.189 0.000 0.997 75 E CA 1.856 58.098 56.400 -0.263 0.000 0.801 75 E CB -0.004 29.572 29.700 -0.207 0.000 0.746 75 E HN 0.334 nan 8.360 nan 0.000 0.450 76 T N 1.644 116.100 114.554 -0.164 0.000 2.788 76 T HA -0.165 4.185 4.350 0.000 0.000 0.268 76 T C 1.741 176.393 174.700 -0.080 0.000 1.044 76 T CA 1.078 63.119 62.100 -0.098 0.000 1.139 76 T CB -0.243 68.579 68.868 -0.076 0.000 0.867 76 T HN 0.112 nan 8.240 nan 0.000 0.454 77 L N 1.464 122.623 121.223 -0.106 0.000 2.056 77 L HA -0.002 4.338 4.340 0.000 0.000 0.207 77 L C 2.233 179.100 176.870 -0.005 0.000 1.078 77 L CA 1.713 56.534 54.840 -0.032 0.000 0.749 77 L CB -0.775 41.288 42.059 0.006 0.000 0.901 77 L HN 0.259 nan 8.230 nan 0.000 0.433 78 E N -0.661 119.486 120.200 -0.088 0.000 2.051 78 E HA -0.215 4.135 4.350 0.000 0.000 0.192 78 E C 1.980 178.574 176.600 -0.010 0.000 0.991 78 E CA 1.360 57.740 56.400 -0.032 0.000 0.799 78 E CB -0.097 29.534 29.700 -0.116 0.000 0.748 78 E HN 0.521 nan 8.360 nan 0.000 0.449 79 E N 0.753 120.932 120.200 -0.035 0.000 2.051 79 E HA -0.175 4.175 4.350 0.000 0.000 0.192 79 E C 2.228 178.827 176.600 -0.002 0.000 0.991 79 E CA 0.797 57.186 56.400 -0.019 0.000 0.799 79 E CB -0.306 29.378 29.700 -0.027 0.000 0.748 79 E HN 0.366 nan 8.360 nan 0.000 0.449 80 I N 1.821 122.392 120.570 0.002 0.000 2.264 80 I HA -0.261 3.910 4.170 0.000 0.000 0.248 80 I C 1.629 177.760 176.117 0.023 0.000 1.111 80 I CA 0.901 62.210 61.300 0.015 0.000 1.382 80 I CB -0.291 37.722 38.000 0.020 0.000 1.060 80 I HN 0.026 nan 8.210 nan 0.000 0.418 81 N N 0.772 119.492 118.700 0.034 0.000 2.515 81 N HA -0.066 4.674 4.740 0.000 0.000 0.185 81 N C 1.527 177.054 175.510 0.029 0.000 1.109 81 N CA 0.611 53.685 53.050 0.040 0.000 0.903 81 N CB 0.029 38.556 38.487 0.066 0.000 0.969 81 N HN 0.418 nan 8.380 nan 0.000 0.450 82 K N 0.512 120.924 120.400 0.020 0.000 2.057 82 K HA -0.040 4.280 4.320 0.000 0.000 0.206 82 K C 0.641 177.247 176.600 0.009 0.000 1.050 82 K CA 0.478 56.774 56.287 0.014 0.000 0.935 82 K CB -0.067 32.437 32.500 0.007 0.000 0.715 82 K HN 0.021 nan 8.250 nan 0.000 0.439 83 N N 2.333 121.037 118.700 0.006 0.000 2.402 83 N HA -0.078 4.662 4.740 0.000 0.000 0.259 83 N C 0.041 175.555 175.510 0.006 0.000 1.167 83 N CA 0.331 53.383 53.050 0.003 0.000 0.949 83 N CB 0.637 39.122 38.487 -0.002 0.000 1.212 83 N HN 0.064 nan 8.380 nan 0.000 0.493 84 D N 1.634 122.038 120.400 0.007 0.000 2.393 84 D HA -0.138 4.502 4.640 0.000 0.000 0.220 84 D C 0.654 176.959 176.300 0.007 0.000 0.974 84 D CA 0.766 54.772 54.000 0.009 0.000 0.931 84 D CB 0.335 41.140 40.800 0.007 0.000 0.889 84 D HN 0.626 nan 8.370 nan 0.000 0.512 85 S N -1.978 113.724 115.700 0.004 0.000 2.575 85 S HA 0.064 4.534 4.470 0.000 0.000 0.215 85 S C 1.325 175.928 174.600 0.004 0.000 0.966 85 S CA 0.008 58.210 58.200 0.003 0.000 0.911 85 S CB 0.700 63.899 63.200 -0.002 0.000 0.780 85 S HN 0.027 nan 8.310 nan 0.000 0.514 86 T N 0.520 115.080 114.554 0.009 0.000 2.954 86 T HA 0.290 4.640 4.350 0.000 0.000 0.252 86 T C 0.305 175.018 174.700 0.022 0.000 0.983 86 T CA -0.498 61.611 62.100 0.014 0.000 0.941 86 T CB -0.013 68.864 68.868 0.015 0.000 1.141 86 T HN 0.435 nan 8.240 nan 0.000 0.500 87 K N 2.950 123.363 120.400 0.022 0.000 2.454 87 K HA -0.088 4.232 4.320 0.000 0.000 0.261 87 K C -0.967 175.652 176.600 0.031 0.000 1.053 87 K CA 0.858 57.162 56.287 0.028 0.000 1.159 87 K CB -0.005 32.509 32.500 0.023 0.000 0.786 87 K HN 0.151 nan 8.250 nan 0.000 0.485 88 T N 3.401 117.980 114.554 0.041 0.000 2.906 88 T HA 0.167 4.518 4.350 0.000 0.000 0.295 88 T C 0.882 175.613 174.700 0.051 0.000 1.061 88 T CA -0.797 61.330 62.100 0.045 0.000 1.000 88 T CB 1.848 70.747 68.868 0.051 0.000 1.103 88 T HN 0.585 nan 8.240 nan 0.000 0.486 89 T N 1.667 116.249 114.554 0.046 0.000 2.737 89 T HA 0.051 4.401 4.350 0.000 0.000 0.265 89 T C 1.073 175.813 174.700 0.067 0.000 1.038 89 T CA 1.074 63.200 62.100 0.043 0.000 1.144 89 T CB -0.069 68.823 68.868 0.041 0.000 0.866 89 T HN 0.785 nan 8.240 nan 0.000 0.434 90 S N -0.473 115.275 115.700 0.081 0.000 2.671 90 S HA 0.741 5.211 4.470 0.000 0.000 0.277 90 S C -1.775 172.882 174.600 0.095 0.000 1.165 90 S CA -1.100 57.162 58.200 0.103 0.000 0.822 90 S CB 2.055 65.321 63.200 0.110 0.000 1.150 90 S HN 0.115 nan 8.310 nan 0.000 0.479 91 L N 0.733 122.015 121.223 0.099 0.000 2.422 91 L HA 0.844 5.184 4.340 0.000 0.000 0.264 91 L C -1.127 175.800 176.870 0.094 0.000 0.984 91 L CA 0.073 54.959 54.840 0.078 0.000 0.819 91 L CB 2.195 44.280 42.059 0.043 0.000 1.330 91 L HN 0.926 nan 8.230 nan 0.000 0.410 92 S N 3.790 119.547 115.700 0.094 0.000 2.536 92 S HA 0.701 5.171 4.470 0.000 0.000 0.287 92 S C -1.494 173.147 174.600 0.068 0.000 1.101 92 S CA -0.434 57.831 58.200 0.109 0.000 0.950 92 S CB 1.857 65.133 63.200 0.127 0.000 1.056 92 S HN 0.570 nan 8.310 nan 0.000 0.481 93 L N 4.495 125.758 121.223 0.066 0.000 2.295 93 L HA 0.580 4.920 4.340 0.000 0.000 0.281 93 L C -1.414 175.476 176.870 0.034 0.000 1.018 93 L CA -0.356 54.470 54.840 -0.023 0.000 0.841 93 L CB 0.316 42.232 42.059 -0.239 0.000 1.218 93 L HN 0.484 nan 8.230 nan 0.000 0.424 94 I N 4.367 124.846 120.570 -0.152 0.000 2.312 94 I HA 0.480 4.650 4.170 0.000 0.000 0.290 94 I C 0.313 176.413 176.117 -0.029 0.000 1.008 94 I CA -0.137 61.052 61.300 -0.185 0.000 1.226 94 I CB 0.944 38.541 38.000 -0.671 0.000 1.371 94 I HN 0.596 nan 8.210 nan 0.000 0.468 95 T N 3.731 118.425 114.554 0.233 0.000 2.923 95 T HA 0.865 5.215 4.350 0.000 0.000 0.311 95 T C -0.407 174.302 174.700 0.015 0.000 1.183 95 T CA -0.195 62.010 62.100 0.175 0.000 1.020 95 T CB 1.975 70.975 68.868 0.221 0.000 1.165 95 T HN 1.033 nan 8.240 nan 0.000 0.482 96 G N 0.728 109.106 108.800 -0.703 0.000 2.317 96 G HA2 0.507 4.468 3.960 0.000 0.000 0.293 96 G HA3 0.507 4.468 3.960 0.000 0.000 0.293 96 G C -0.771 173.548 174.900 -0.969 0.000 1.287 96 G CA 0.067 44.775 45.100 -0.654 0.000 0.850 96 G HN 1.658 nan 8.290 nan 0.000 0.515 97 C N -1.827 117.229 119.300 -0.405 0.000 3.340 97 C HA 1.047 5.507 4.460 0.000 0.000 0.333 97 C C -1.271 173.790 174.990 0.119 0.000 1.464 97 C CA -0.863 58.034 59.018 -0.202 0.000 1.337 97 C CB 0.868 28.411 27.740 -0.329 0.000 1.740 97 C HN 2.133 nan 8.230 nan 0.000 0.450 98 Y N -1.810 118.504 120.300 0.024 0.000 2.624 98 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 98 Y C -0.976 174.953 175.900 0.049 0.000 1.155 98 Y CA -0.909 57.211 58.100 0.034 0.000 1.046 98 Y CB 1.144 39.640 38.460 0.060 0.000 1.316 98 Y HN 0.810 nan 8.280 nan 0.000 0.457 99 E N 1.698 121.980 120.200 0.137 0.000 2.914 99 E HA 0.265 4.615 4.350 0.000 0.000 0.246 99 E C -1.312 175.352 176.600 0.106 0.000 1.146 99 E CA -0.562 55.893 56.400 0.093 0.000 0.803 99 E CB 1.282 30.991 29.700 0.015 0.000 1.409 99 E HN 0.719 nan 8.360 nan 0.000 0.392 100 T N 1.735 116.409 114.554 0.201 0.000 2.891 100 T HA 0.396 4.746 4.350 0.000 0.000 0.315 100 T C 0.743 175.484 174.700 0.069 0.000 1.054 100 T CA 0.304 62.436 62.100 0.054 0.000 0.958 100 T CB 0.935 69.811 68.868 0.012 0.000 1.008 100 T HN 0.718 nan 8.240 nan 0.000 0.521 101 G N 3.055 111.865 108.800 0.017 0.000 2.591 101 G HA2 -0.290 3.670 3.960 0.000 0.000 0.298 101 G HA3 -0.290 3.670 3.960 0.000 0.000 0.298 101 G C 0.871 175.866 174.900 0.159 0.000 1.195 101 G CA 0.303 45.457 45.100 0.090 0.000 0.989 101 G HN 0.599 nan 8.290 nan 0.000 0.551 102 L N 0.857 122.245 121.223 0.275 0.000 2.240 102 L HA 0.234 4.574 4.340 0.000 0.000 0.211 102 L C 1.601 178.633 176.870 0.270 0.000 1.106 102 L CA 0.195 55.203 54.840 0.280 0.000 0.793 102 L CB -0.492 41.798 42.059 0.384 0.000 0.927 102 L HN 0.304 nan 8.230 nan 0.000 0.446 103 L N 0.577 121.869 121.223 0.115 0.000 2.452 103 L HA 0.190 4.530 4.340 0.000 0.000 0.267 103 L C -0.552 176.465 176.870 0.244 0.000 1.188 103 L CA 0.019 54.875 54.840 0.027 0.000 0.821 103 L CB 0.323 42.260 42.059 -0.203 0.000 1.102 103 L HN -0.014 nan 8.230 nan 0.000 0.470 104 F N -0.372 119.529 119.950 -0.082 0.000 2.672 104 F HA 0.834 5.361 4.527 0.000 0.000 0.311 104 F C -0.392 175.019 175.800 -0.649 0.000 1.113 104 F CA -0.569 57.169 58.000 -0.436 0.000 0.996 104 F CB 1.322 40.159 39.000 -0.271 0.000 1.286 104 F HN 0.584 nan 8.300 nan 0.000 0.441 105 G N 0.676 108.744 108.800 -1.221 0.000 2.488 105 G HA2 0.653 4.613 3.960 0.000 0.000 0.301 105 G HA3 0.653 4.613 3.960 0.000 0.000 0.301 105 G C -1.933 172.668 174.900 -0.498 0.000 1.339 105 G CA -0.402 44.287 45.100 -0.684 0.000 0.803 105 G HN 1.513 nan 8.290 nan 0.000 0.482 106 S N -1.382 114.247 115.700 -0.117 0.000 2.627 106 S HA 0.914 5.384 4.470 0.000 0.000 0.283 106 S C -1.068 173.593 174.600 0.101 0.000 1.127 106 S CA -0.700 57.427 58.200 -0.121 0.000 0.863 106 S CB 1.986 65.051 63.200 -0.226 0.000 1.121 106 S HN 2.002 nan 8.310 nan 0.000 0.479 107 Y N -2.212 118.184 120.300 0.160 0.000 2.655 107 Y HA 0.904 5.454 4.550 0.000 0.000 0.336 107 Y C -0.387 175.650 175.900 0.229 0.000 1.154 107 Y CA -0.929 57.315 58.100 0.240 0.000 1.055 107 Y CB 1.081 39.751 38.460 0.349 0.000 1.295 107 Y HN 1.184 nan 8.280 nan 0.000 0.465 108 G N 1.442 110.528 108.800 0.477 0.000 2.029 108 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 108 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 108 G C -2.173 172.983 174.900 0.427 0.000 1.362 108 G CA -0.670 44.625 45.100 0.325 0.000 1.226 108 G HN 1.075 nan 8.290 nan 0.000 0.599 109 Y N -0.325 120.174 120.300 0.332 0.000 2.615 109 Y HA 0.829 5.379 4.550 0.000 0.000 0.341 109 Y C -1.215 174.834 175.900 0.248 0.000 1.089 109 Y CA -1.873 56.410 58.100 0.305 0.000 1.049 109 Y CB 1.656 40.258 38.460 0.237 0.000 1.296 109 Y HN 0.284 nan 8.280 nan 0.000 0.470 110 V N 2.475 122.621 119.914 0.388 0.000 2.409 110 V HA 0.389 4.509 4.120 0.000 0.000 0.291 110 V C -0.602 175.631 176.094 0.232 0.000 1.020 110 V CA -0.666 61.739 62.300 0.175 0.000 0.848 110 V CB 1.070 32.872 31.823 -0.035 0.000 0.990 110 V HN 0.873 nan 8.190 nan 0.000 0.430 111 E N 2.854 123.199 120.200 0.241 0.000 2.263 111 E HA 0.757 5.107 4.350 0.000 0.000 0.264 111 E C -0.915 175.770 176.600 0.142 0.000 0.923 111 E CA -0.769 55.770 56.400 0.233 0.000 0.802 111 E CB 2.362 32.280 29.700 0.363 0.000 1.228 111 E HN 0.399 nan 8.360 nan 0.000 0.417 112 T N -0.056 114.568 114.554 0.118 0.000 2.940 112 T HA 0.456 4.806 4.350 0.000 0.000 0.288 112 T C 0.872 175.627 174.700 0.093 0.000 1.045 112 T CA 0.020 62.173 62.100 0.089 0.000 1.018 112 T CB 1.480 70.387 68.868 0.065 0.000 1.151 112 T HN 0.628 nan 8.240 nan 0.000 0.529 113 A N 1.376 124.243 122.820 0.079 0.000 2.070 113 A HA -0.076 4.244 4.320 0.000 0.000 0.220 113 A C 1.806 179.428 177.584 0.063 0.000 1.159 113 A CA 1.341 53.421 52.037 0.072 0.000 0.656 113 A CB -0.394 18.643 19.000 0.061 0.000 0.800 113 A HN 0.730 nan 8.150 nan 0.000 0.453 114 N N -0.414 118.321 118.700 0.058 0.000 2.412 114 N HA 0.256 4.996 4.740 0.000 0.000 0.184 114 N C 0.823 176.365 175.510 0.053 0.000 1.101 114 N CA 1.092 54.171 53.050 0.047 0.000 0.881 114 N CB 0.447 38.956 38.487 0.036 0.000 0.969 114 N HN 0.616 nan 8.380 nan 0.000 0.459 115 G N 1.039 109.883 108.800 0.074 0.000 2.347 115 G HA2 -0.073 3.887 3.960 0.000 0.000 0.477 115 G HA3 -0.073 3.887 3.960 0.000 0.000 0.477 115 G C -3.123 171.824 174.900 0.078 0.000 1.349 115 G CA -1.110 44.042 45.100 0.086 0.000 1.000 115 G HN -0.136 nan 8.290 nan 0.000 0.605 116 P HA 0.161 nan 4.420 nan 0.000 0.263 116 P C 0.320 177.605 177.300 -0.026 0.000 1.175 116 P CA 0.147 63.219 63.100 -0.045 0.000 0.761 116 P CB 1.419 32.845 31.700 -0.458 0.000 0.794 117 L N 3.682 124.917 121.223 0.020 0.000 2.783 117 L HA 0.561 4.901 4.340 0.000 0.000 0.174 117 L C 0.429 177.280 176.870 -0.031 0.000 1.235 117 L CA 1.065 55.914 54.840 0.014 0.000 0.862 117 L CB -0.598 41.465 42.059 0.007 0.000 1.249 117 L HN 0.510 nan 8.230 nan 0.000 0.518 118 A N -0.194 122.561 122.820 -0.108 0.000 2.475 118 A HA 0.703 5.023 4.320 0.000 0.000 0.301 118 A C -0.973 176.717 177.584 0.176 0.000 1.059 118 A CA -0.562 51.367 52.037 -0.181 0.000 0.710 118 A CB 1.263 19.703 19.000 -0.935 0.000 1.288 118 A HN 0.230 nan 8.150 nan 0.000 0.408 119 R N 1.317 121.931 120.500 0.191 0.000 2.514 119 R HA 0.498 4.838 4.340 0.000 0.000 0.301 119 R C -1.757 174.559 176.300 0.028 0.000 0.962 119 R CA -0.451 55.754 56.100 0.174 0.000 0.882 119 R CB 0.987 31.266 30.300 -0.035 0.000 1.143 119 R HN 0.776 nan 8.270 nan 0.000 0.452 120 Y N 4.271 124.460 120.300 -0.186 0.000 2.350 120 Y HA 0.232 4.782 4.550 0.000 0.000 0.340 120 Y C -0.767 174.934 175.900 -0.333 0.000 1.006 120 Y CA -0.232 57.556 58.100 -0.521 0.000 1.166 120 Y CB 0.587 38.654 38.460 -0.654 0.000 1.168 120 Y HN 0.550 nan 8.280 nan 0.000 0.502 121 H N 5.085 123.775 119.070 -0.634 0.000 2.556 121 H HA 0.134 4.690 4.556 0.000 0.000 0.310 121 H C 1.060 176.078 175.328 -0.518 0.000 1.057 121 H CA -0.056 55.766 56.048 -0.376 0.000 1.264 121 H CB 1.841 31.492 29.762 -0.186 0.000 1.404 121 H HN 0.822 nan 8.280 nan 0.000 0.462 122 T N 2.854 117.384 114.554 -0.039 0.000 2.737 122 T HA -0.158 4.192 4.350 0.000 0.000 0.269 122 T C 2.080 176.804 174.700 0.041 0.000 1.040 122 T CA 1.718 63.871 62.100 0.089 0.000 1.142 122 T CB -0.075 68.959 68.868 0.275 0.000 0.861 122 T HN 0.825 nan 8.240 nan 0.000 0.456 123 G N 1.429 110.255 108.800 0.042 0.000 2.464 123 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 123 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 123 G C 1.241 176.135 174.900 -0.011 0.000 1.218 123 G CA 0.885 45.997 45.100 0.020 0.000 0.794 123 G HN 0.452 nan 8.290 nan 0.000 0.542 124 D N 0.812 121.197 120.400 -0.025 0.000 2.310 124 D HA -0.020 4.620 4.640 0.000 0.000 0.212 124 D C 0.486 176.786 176.300 0.001 0.000 0.965 124 D CA 0.569 54.565 54.000 -0.007 0.000 0.879 124 D CB -0.008 40.798 40.800 0.010 0.000 0.921 124 D HN 0.322 nan 8.370 nan 0.000 0.510 125 K N 0.421 120.766 120.400 -0.091 0.000 3.150 125 K HA -0.234 4.087 4.320 0.000 0.000 0.267 125 K C 0.081 176.784 176.600 0.172 0.000 1.028 125 K CA 0.513 56.788 56.287 -0.020 0.000 0.753 125 K CB -1.191 31.379 32.500 0.118 0.000 1.288 125 K HN 0.458 nan 8.250 nan 0.000 0.473 126 R N -1.635 118.823 120.500 -0.070 0.000 2.728 126 R HA 0.455 4.795 4.340 0.000 0.000 0.274 126 R C -1.271 175.047 176.300 0.030 0.000 1.030 126 R CA -1.114 55.144 56.100 0.263 0.000 0.876 126 R CB 0.630 31.073 30.300 0.239 0.000 1.259 126 R HN -0.099 nan 8.270 nan 0.000 0.468 127 F N 0.479 120.623 119.950 0.323 0.000 2.371 127 F HA 0.500 5.027 4.527 0.000 0.000 0.329 127 F C 0.254 176.177 175.800 0.205 0.000 1.107 127 F CA 0.278 58.379 58.000 0.169 0.000 1.137 127 F CB 2.253 41.231 39.000 -0.037 0.000 1.214 127 F HN 0.414 nan 8.300 nan 0.000 0.536 128 T N 1.437 116.191 114.554 0.334 0.000 2.916 128 T HA 0.312 4.662 4.350 0.000 0.000 0.298 128 T C -1.051 173.860 174.700 0.353 0.000 1.031 128 T CA -1.350 60.995 62.100 0.408 0.000 0.993 128 T CB 1.559 70.664 68.868 0.395 0.000 1.045 128 T HN 0.452 nan 8.240 nan 0.000 0.454 129 K N 2.361 123.065 120.400 0.506 0.000 2.561 129 K HA 0.123 4.443 4.320 0.000 0.000 0.280 129 K C 0.539 177.248 176.600 0.182 0.000 0.975 129 K CA 0.358 56.884 56.287 0.398 0.000 1.024 129 K CB 0.402 33.078 32.500 0.292 0.000 0.883 129 K HN 0.556 nan 8.250 nan 0.000 0.496 130 M N 1.005 120.661 119.600 0.093 0.000 2.337 130 M HA 0.054 4.534 4.480 0.000 0.000 0.256 130 M C -0.389 175.894 176.300 -0.028 0.000 1.075 130 M CA 0.170 55.459 55.300 -0.019 0.000 1.024 130 M CB 0.790 33.303 32.600 -0.145 0.000 1.429 130 M HN 0.773 nan 8.290 nan 0.000 0.497 131 T N -1.216 113.351 114.554 0.022 0.000 2.896 131 T HA 0.248 4.598 4.350 0.000 0.000 0.297 131 T C 0.722 175.446 174.700 0.040 0.000 1.108 131 T CA -0.707 61.414 62.100 0.035 0.000 1.004 131 T CB 1.366 70.206 68.868 -0.046 0.000 1.159 131 T HN 0.274 nan 8.240 nan 0.000 0.499 132 H N 1.137 120.213 119.070 0.010 0.000 2.387 132 H HA -0.018 4.538 4.556 0.000 0.000 0.299 132 H C 1.663 176.999 175.328 0.014 0.000 1.099 132 H CA 1.284 57.339 56.048 0.012 0.000 1.315 132 H CB -0.152 29.611 29.762 0.002 0.000 1.380 132 H HN 0.311 nan 8.280 nan 0.000 0.513 133 K N 1.303 121.263 120.400 -0.733 0.000 2.173 133 K HA -0.037 4.283 4.320 0.000 0.000 0.207 133 K C 0.950 177.448 176.600 -0.171 0.000 1.046 133 K CA 1.159 57.173 56.287 -0.455 0.000 0.929 133 K CB -0.526 31.721 32.500 -0.421 0.000 0.720 133 K HN 0.802 nan 8.250 nan 0.000 0.453 134 G N -1.130 107.620 108.800 -0.083 0.000 2.728 134 G HA2 -0.121 3.839 3.960 0.000 0.000 0.294 134 G HA3 -0.121 3.839 3.960 0.000 0.000 0.294 134 G C -0.640 174.297 174.900 0.063 0.000 1.342 134 G CA -0.336 44.746 45.100 -0.030 0.000 0.866 134 G HN 0.468 nan 8.290 nan 0.000 0.534 135 F N -1.319 118.612 119.950 -0.031 0.000 2.591 135 F HA 0.789 5.316 4.527 0.000 0.000 0.309 135 F C -2.265 173.513 175.800 -0.036 0.000 1.098 135 F CA -2.347 55.632 58.000 -0.035 0.000 0.937 135 F CB 1.446 40.429 39.000 -0.027 0.000 1.250 135 F HN 0.541 nan 8.300 nan 0.000 0.447 136 P HA 0.116 nan 4.420 nan 0.000 0.266 136 P C -1.107 176.243 177.300 0.083 0.000 1.215 136 P CA -0.226 62.882 63.100 0.014 0.000 0.763 136 P CB 1.072 32.791 31.700 0.033 0.000 0.806 137 K N 2.724 123.100 120.400 -0.039 0.000 2.155 137 K HA 0.272 4.592 4.320 0.000 0.000 0.240 137 K C 0.406 177.016 176.600 0.016 0.000 1.193 137 K CA -0.306 55.993 56.287 0.020 0.000 1.104 137 K CB -0.060 32.397 32.500 -0.073 0.000 1.558 137 K HN 0.392 nan 8.250 nan 0.000 0.313 138 V N -1.986 117.953 119.914 0.042 0.000 3.160 138 V HA 0.806 4.926 4.120 0.000 0.000 0.310 138 V C 0.693 176.795 176.094 0.013 0.000 1.181 138 V CA -0.236 62.071 62.300 0.012 0.000 1.047 138 V CB 1.223 33.047 31.823 0.002 0.000 1.068 138 V HN 0.705 nan 8.190 nan 0.000 0.441 139 G N 2.237 111.036 108.800 -0.001 0.000 2.652 139 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 139 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 139 G C 0.861 175.798 174.900 0.061 0.000 1.295 139 G CA 1.863 46.962 45.100 -0.001 0.000 0.999 139 G HN 2.277 nan 8.290 nan 0.000 0.548 140 M N -0.074 119.572 119.600 0.077 0.000 2.686 140 M HA 0.431 4.911 4.480 0.000 0.000 0.246 140 M C 1.825 178.293 176.300 0.280 0.000 1.096 140 M CA 1.454 56.892 55.300 0.231 0.000 1.076 140 M CB -0.173 32.573 32.600 0.244 0.000 1.504 140 M HN 0.293 nan 8.290 nan 0.000 0.524 141 L N 0.419 121.679 121.223 0.062 0.000 2.592 141 L HA 0.254 4.594 4.340 0.000 0.000 0.227 141 L C -0.036 176.889 176.870 0.092 0.000 1.127 141 L CA -0.126 54.685 54.840 -0.048 0.000 0.884 141 L CB -0.121 41.861 42.059 -0.130 0.000 1.065 141 L HN 0.278 nan 8.230 nan 0.000 0.457 142 T N -1.713 112.828 114.554 -0.022 0.000 2.907 142 T HA 0.233 4.583 4.350 0.000 0.000 0.292 142 T C 1.025 175.384 174.700 -0.568 0.000 1.043 142 T CA -0.553 61.416 62.100 -0.219 0.000 1.003 142 T CB 2.889 71.694 68.868 -0.105 0.000 1.084 142 T HN -0.343 nan 8.240 nan 0.000 0.483 143 V N 1.791 121.220 119.914 -0.809 0.000 2.913 143 V HA -0.102 4.018 4.120 0.000 0.000 0.260 143 V C 2.390 178.274 176.094 -0.351 0.000 1.098 143 V CA 1.156 62.832 62.300 -1.039 0.000 1.121 143 V CB -0.646 30.764 31.823 -0.687 0.000 0.714 143 V HN 0.734 nan 8.190 nan 0.000 0.487 144 K N 0.364 120.639 120.400 -0.209 0.000 2.152 144 K HA -0.096 4.224 4.320 0.000 0.000 0.206 144 K C 1.146 177.739 176.600 -0.012 0.000 1.048 144 K CA 0.318 56.558 56.287 -0.079 0.000 0.933 144 K CB -0.609 31.853 32.500 -0.063 0.000 0.721 144 K HN 0.482 nan 8.250 nan 0.000 0.447 145 N N 1.676 120.385 118.700 0.015 0.000 2.458 145 N HA -0.089 4.651 4.740 0.000 0.000 0.258 145 N C 0.984 176.579 175.510 0.142 0.000 1.219 145 N CA 0.527 53.630 53.050 0.090 0.000 0.902 145 N CB 1.212 39.786 38.487 0.146 0.000 1.076 145 N HN 0.049 nan 8.380 nan 0.000 0.455 146 T N 3.178 117.790 114.554 0.096 0.000 2.849 146 T HA -0.059 4.291 4.350 0.000 0.000 0.270 146 T C 1.604 176.376 174.700 0.121 0.000 1.066 146 T CA 1.090 63.245 62.100 0.092 0.000 1.130 146 T CB -0.058 68.841 68.868 0.052 0.000 0.864 146 T HN 0.548 nan 8.240 nan 0.000 0.481 147 L N -0.198 121.113 121.223 0.147 0.000 2.628 147 L HA 0.267 4.607 4.340 0.000 0.000 0.229 147 L C 2.033 179.033 176.870 0.218 0.000 1.137 147 L CA -0.368 54.569 54.840 0.160 0.000 0.909 147 L CB -0.351 41.797 42.059 0.149 0.000 1.137 147 L HN 0.477 nan 8.230 nan 0.000 0.470 148 W N 1.944 123.284 121.300 0.067 0.000 2.305 148 W HA -0.289 4.371 4.660 0.000 0.000 0.308 148 W C 1.855 178.402 176.519 0.046 0.000 1.226 148 W CA 1.342 58.743 57.345 0.094 0.000 1.253 148 W CB 0.135 29.656 29.460 0.101 0.000 1.146 148 W HN 0.118 nan 8.180 nan 0.000 0.507 149 K N 0.381 120.763 120.400 -0.030 0.000 2.113 149 K HA -0.194 4.126 4.320 0.000 0.000 0.208 149 K C 1.356 177.737 176.600 -0.365 0.000 1.047 149 K CA 1.812 57.977 56.287 -0.203 0.000 0.928 149 K CB -1.067 31.380 32.500 -0.089 0.000 0.716 149 K HN 0.298 nan 8.250 nan 0.000 0.446 150 D N 0.363 120.550 120.400 -0.354 0.000 2.149 150 D HA -0.074 4.566 4.640 0.000 0.000 0.201 150 D C 2.055 177.950 176.300 -0.676 0.000 0.972 150 D CA 0.593 54.172 54.000 -0.702 0.000 0.835 150 D CB 0.035 40.423 40.800 -0.687 0.000 0.966 150 D HN -0.100 nan 8.370 nan 0.000 0.476 151 V N 1.524 121.239 119.914 -0.331 0.000 2.261 151 V HA -0.258 3.862 4.120 0.000 0.000 0.246 151 V C 2.433 178.276 176.094 -0.418 0.000 1.047 151 V CA 1.590 63.779 62.300 -0.185 0.000 1.015 151 V CB -0.378 31.382 31.823 -0.104 0.000 0.642 151 V HN 0.135 nan 8.190 nan 0.000 0.446 152 K N 0.005 119.979 120.400 -0.709 0.000 2.044 152 K HA -0.227 4.093 4.320 0.000 0.000 0.210 152 K C 2.279 178.680 176.600 -0.331 0.000 1.049 152 K CA 1.735 57.686 56.287 -0.560 0.000 0.927 152 K CB -0.453 31.742 32.500 -0.508 0.000 0.713 152 K HN 0.502 nan 8.250 nan 0.000 0.443 153 A N 0.474 123.069 122.820 -0.374 0.000 1.855 153 A HA -0.141 4.179 4.320 0.000 0.000 0.215 153 A C 1.997 179.508 177.584 -0.122 0.000 1.191 153 A CA 1.183 53.040 52.037 -0.299 0.000 0.613 153 A CB -0.820 17.890 19.000 -0.482 0.000 0.829 153 A HN 0.329 nan 8.150 nan 0.000 0.442 154 Y N -1.427 118.792 120.300 -0.135 0.000 2.153 154 Y HA -0.098 4.452 4.550 0.000 0.000 0.289 154 Y C 2.400 178.407 175.900 0.178 0.000 1.127 154 Y CA 0.884 58.992 58.100 0.013 0.000 1.131 154 Y CB -0.141 38.277 38.460 -0.069 0.000 0.995 154 Y HN 0.376 nan 8.280 nan 0.000 0.505 155 L N 0.016 121.435 121.223 0.327 0.000 2.084 155 L HA 0.109 4.449 4.340 0.000 0.000 0.202 155 L C 2.341 179.183 176.870 -0.047 0.000 1.074 155 L CA 2.071 56.987 54.840 0.126 0.000 0.757 155 L CB -1.203 40.835 42.059 -0.035 0.000 0.918 155 L HN 0.125 nan 8.230 nan 0.000 0.444 156 G N -0.741 107.890 108.800 -0.283 0.000 2.421 156 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 156 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 156 G C 1.496 176.485 174.900 0.149 0.000 1.171 156 G CA 0.631 45.688 45.100 -0.072 0.000 0.775 156 G HN 0.605 nan 8.290 nan 0.000 0.543 157 G N 0.313 109.190 108.800 0.128 0.000 2.446 157 G HA2 -0.217 3.744 3.960 0.000 0.000 0.217 157 G HA3 -0.217 3.744 3.960 0.000 0.000 0.217 157 G C 1.643 176.709 174.900 0.277 0.000 1.168 157 G CA 0.946 46.166 45.100 0.200 0.000 0.771 157 G HN 0.317 nan 8.290 nan 0.000 0.551 158 F N 1.349 121.376 119.950 0.127 0.000 2.126 158 F HA -0.025 4.502 4.527 0.000 0.000 0.299 158 F C 2.524 178.351 175.800 0.045 0.000 1.096 158 F CA 1.986 60.047 58.000 0.101 0.000 1.255 158 F CB -0.190 38.886 39.000 0.125 0.000 0.997 158 F HN 0.292 nan 8.300 nan 0.000 0.479 159 E N -1.610 118.653 120.200 0.105 0.000 2.152 159 E HA -0.259 4.091 4.350 0.000 0.000 0.192 159 E C 2.124 178.738 176.600 0.023 0.000 0.983 159 E CA 0.915 57.312 56.400 -0.004 0.000 0.818 159 E CB -0.412 29.372 29.700 0.140 0.000 0.758 159 E HN 0.567 nan 8.360 nan 0.000 0.467 160 Y N -0.243 120.063 120.300 0.009 0.000 2.242 160 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 160 Y C 1.965 177.839 175.900 -0.042 0.000 1.137 160 Y CA 1.909 60.015 58.100 0.009 0.000 1.181 160 Y CB 0.329 38.816 38.460 0.044 0.000 0.989 160 Y HN 0.039 nan 8.280 nan 0.000 0.527 161 M N -3.397 116.143 119.600 -0.101 0.000 1.676 161 M HA 0.157 4.637 4.480 0.000 0.000 0.298 161 M C 1.806 177.986 176.300 -0.199 0.000 0.889 161 M CA 0.882 56.057 55.300 -0.209 0.000 1.064 161 M CB -0.279 32.237 32.600 -0.140 0.000 2.082 161 M HN 0.074 nan 8.290 nan 0.000 0.762 162 G N 1.029 109.775 108.800 -0.090 0.000 2.574 162 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 162 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 162 G C 1.389 176.139 174.900 -0.249 0.000 1.173 162 G CA 1.491 46.570 45.100 -0.035 0.000 0.772 162 G HN 0.584 nan 8.290 nan 0.000 0.585 163 C N 1.141 119.955 119.300 -0.811 0.000 2.413 163 C HA -0.106 4.354 4.460 0.000 0.000 0.277 163 C C 3.588 178.319 174.990 -0.431 0.000 1.228 163 C CA 2.521 60.926 59.018 -1.022 0.000 1.731 163 C CB -1.094 25.722 27.740 -1.540 0.000 2.042 163 C HN 0.605 nan 8.230 nan 0.000 0.468 164 S N 0.453 115.931 115.700 -0.370 0.000 2.420 164 S HA -0.153 4.317 4.470 0.000 0.000 0.237 164 S C 1.688 176.187 174.600 -0.168 0.000 1.023 164 S CA 1.979 60.036 58.200 -0.239 0.000 0.991 164 S CB -0.749 62.314 63.200 -0.228 0.000 0.792 164 S HN 0.710 nan 8.310 nan 0.000 0.488 165 L N 0.758 121.863 121.223 -0.197 0.000 2.127 165 L HA 0.160 4.500 4.340 0.000 0.000 0.203 165 L C 3.181 180.070 176.870 0.030 0.000 1.080 165 L CA 0.884 55.619 54.840 -0.175 0.000 0.768 165 L CB -0.800 40.946 42.059 -0.521 0.000 0.924 165 L HN 0.440 nan 8.230 nan 0.000 0.444 166 A N 0.399 123.292 122.820 0.122 0.000 1.877 166 A HA -0.244 4.076 4.320 0.000 0.000 0.216 166 A C 2.271 180.102 177.584 0.413 0.000 1.186 166 A CA 1.577 53.842 52.037 0.379 0.000 0.620 166 A CB -0.798 18.510 19.000 0.513 0.000 0.822 166 A HN 0.380 nan 8.150 nan 0.000 0.443 167 I N -0.219 120.468 120.570 0.194 0.000 2.300 167 I HA -0.289 3.881 4.170 0.000 0.000 0.252 167 I C 2.026 178.312 176.117 0.281 0.000 1.119 167 I CA 1.343 62.757 61.300 0.190 0.000 1.384 167 I CB -0.039 38.003 38.000 0.071 0.000 1.062 167 I HN 0.365 nan 8.210 nan 0.000 0.426 168 L N -0.051 121.295 121.223 0.205 0.000 2.156 168 L HA -0.187 4.153 4.340 0.000 0.000 0.208 168 L C 2.023 179.014 176.870 0.201 0.000 1.095 168 L CA 0.973 55.914 54.840 0.168 0.000 0.770 168 L CB -0.738 41.377 42.059 0.095 0.000 0.914 168 L HN 0.256 nan 8.230 nan 0.000 0.439 169 D N -0.653 119.911 120.400 0.272 0.000 2.149 169 D HA -0.163 4.477 4.640 0.000 0.000 0.201 169 D C 2.088 178.544 176.300 0.259 0.000 0.972 169 D CA 1.273 55.410 54.000 0.228 0.000 0.835 169 D CB -0.038 40.892 40.800 0.217 0.000 0.966 169 D HN 0.274 nan 8.370 nan 0.000 0.476 170 Y N 1.456 121.874 120.300 0.197 0.000 2.145 170 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 170 Y C 2.690 178.468 175.900 -0.203 0.000 1.145 170 Y CA 1.128 59.293 58.100 0.109 0.000 1.148 170 Y CB -0.553 37.832 38.460 -0.126 0.000 0.981 170 Y HN -0.015 nan 8.280 nan 0.000 0.507 171 Q N 0.718 120.508 119.800 -0.016 0.000 2.077 171 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 171 Q C 2.053 178.077 176.000 0.039 0.000 0.989 171 Q CA 2.068 57.885 55.803 0.023 0.000 0.853 171 Q CB -0.088 28.766 28.738 0.194 0.000 0.907 171 Q HN 0.419 nan 8.270 nan 0.000 0.418 172 K N -0.164 120.282 120.400 0.078 0.000 2.009 172 K HA -0.153 4.167 4.320 0.000 0.000 0.210 172 K C 2.064 178.700 176.600 0.060 0.000 1.049 172 K CA 1.945 58.271 56.287 0.064 0.000 0.929 172 K CB -0.159 32.381 32.500 0.067 0.000 0.714 172 K HN 0.350 nan 8.250 nan 0.000 0.440 173 M N -0.201 119.467 119.600 0.114 0.000 2.557 173 M HA -0.043 4.437 4.480 0.000 0.000 0.259 173 M C 1.947 178.328 176.300 0.135 0.000 1.086 173 M CA 0.736 56.151 55.300 0.192 0.000 1.096 173 M CB 0.136 32.928 32.600 0.320 0.000 1.424 173 M HN 0.177 nan 8.290 nan 0.000 0.488 174 A N -0.042 122.698 122.820 -0.133 0.000 2.095 174 A HA -0.015 4.305 4.320 0.000 0.000 0.212 174 A C 1.963 179.364 177.584 -0.304 0.000 1.162 174 A CA 0.508 52.170 52.037 -0.625 0.000 0.753 174 A CB -0.243 18.274 19.000 -0.805 0.000 0.840 174 A HN 0.361 nan 8.150 nan 0.000 0.468 175 K N -0.424 119.911 120.400 -0.107 0.000 2.054 175 K HA -0.296 4.024 4.320 0.000 0.000 0.227 175 K C 1.735 178.300 176.600 -0.059 0.000 1.019 175 K CA 2.432 58.696 56.287 -0.038 0.000 0.978 175 K CB -0.696 31.802 32.500 -0.003 0.000 0.782 175 K HN 0.421 nan 8.250 nan 0.000 0.454 176 G N -0.477 108.284 108.800 -0.064 0.000 2.603 176 G HA2 -0.071 3.889 3.960 0.000 0.000 0.214 176 G HA3 -0.071 3.889 3.960 0.000 0.000 0.214 176 G C 0.811 175.657 174.900 -0.089 0.000 1.140 176 G CA 0.105 45.172 45.100 -0.055 0.000 0.800 176 G HN 0.291 nan 8.290 nan 0.000 0.533 177 K N 0.330 120.627 120.400 -0.172 0.000 2.476 177 K HA 0.288 4.608 4.320 0.000 0.000 0.196 177 K C 0.322 176.777 176.600 -0.243 0.000 1.025 177 K CA -0.019 56.151 56.287 -0.195 0.000 1.138 177 K CB -0.035 32.349 32.500 -0.192 0.000 0.860 177 K HN 0.584 nan 8.250 nan 0.000 0.515 178 I N -3.620 116.822 120.570 -0.213 0.000 3.264 178 I HA 0.496 4.666 4.170 0.000 0.000 0.315 178 I C -2.836 173.174 176.117 -0.180 0.000 1.154 178 I CA -3.203 58.008 61.300 -0.148 0.000 0.962 178 I CB 1.260 39.206 38.000 -0.089 0.000 1.265 178 I HN -0.292 nan 8.210 nan 0.000 0.463 179 P HA 0.026 nan 4.420 nan 0.000 0.263 179 P C -1.213 175.782 177.300 -0.509 0.000 1.175 179 P CA 0.069 62.807 63.100 -0.602 0.000 0.761 179 P CB 0.276 31.222 31.700 -1.257 0.000 0.794 180 K N 1.620 121.868 120.400 -0.253 0.000 2.219 180 K HA 0.239 4.559 4.320 0.000 0.000 0.258 180 K C -0.375 176.279 176.600 0.090 0.000 1.008 180 K CA -0.626 55.629 56.287 -0.052 0.000 0.928 180 K CB 0.307 32.795 32.500 -0.020 0.000 0.983 180 K HN 0.226 nan 8.250 nan 0.000 0.484 181 D N 0.919 121.441 120.400 0.203 0.000 2.443 181 D HA 0.099 4.739 4.640 0.000 0.000 0.239 181 D C -0.827 175.621 176.300 0.246 0.000 1.136 181 D CA 0.652 54.833 54.000 0.302 0.000 0.879 181 D CB 0.841 41.765 40.800 0.206 0.000 1.195 181 D HN 0.475 nan 8.370 nan 0.000 0.443 182 T N 1.637 116.381 114.554 0.316 0.000 2.937 182 T HA 0.301 4.651 4.350 0.000 0.000 0.297 182 T C -0.525 174.296 174.700 0.202 0.000 0.991 182 T CA -0.745 61.485 62.100 0.218 0.000 0.990 182 T CB 1.178 70.163 68.868 0.195 0.000 0.991 182 T HN 0.153 nan 8.240 nan 0.000 0.440 183 T N 6.545 121.179 114.554 0.133 0.000 2.851 183 T HA 0.382 4.732 4.350 0.000 0.000 0.298 183 T C -1.909 172.815 174.700 0.040 0.000 0.977 183 T CA -0.912 61.240 62.100 0.086 0.000 1.126 183 T CB 0.661 69.575 68.868 0.076 0.000 0.916 183 T HN 0.373 nan 8.240 nan 0.000 0.529 184 P HA 0.328 nan 4.420 nan 0.000 0.279 184 P C -0.736 176.542 177.300 -0.035 0.000 1.276 184 P CA -0.523 62.578 63.100 0.001 0.000 0.801 184 P CB 0.751 32.448 31.700 -0.004 0.000 1.127 185 T N 0.078 114.602 114.554 -0.050 0.000 2.797 185 T HA 0.440 4.790 4.350 0.000 0.000 0.279 185 T C -0.295 174.301 174.700 -0.174 0.000 0.991 185 T CA -0.355 61.697 62.100 -0.080 0.000 0.979 185 T CB 0.780 69.618 68.868 -0.050 0.000 0.943 185 T HN 0.104 nan 8.240 nan 0.000 0.444 186 V N 3.732 123.462 119.914 -0.305 0.000 2.769 186 V HA 0.696 4.816 4.120 0.000 0.000 0.312 186 V C -0.479 175.399 176.094 -0.360 0.000 1.061 186 V CA -0.974 61.011 62.300 -0.525 0.000 0.931 186 V CB 2.080 33.088 31.823 -1.359 0.000 1.010 186 V HN 0.770 nan 8.190 nan 0.000 0.433 187 K N 2.029 122.274 120.400 -0.259 0.000 2.550 187 K HA 0.654 4.974 4.320 0.000 0.000 0.252 187 K C -1.782 174.778 176.600 -0.066 0.000 0.943 187 K CA -0.539 55.680 56.287 -0.115 0.000 0.806 187 K CB 2.650 35.113 32.500 -0.062 0.000 1.289 187 K HN 0.400 nan 8.250 nan 0.000 0.435 188 V N 2.336 122.247 119.914 -0.005 0.000 2.398 188 V HA 0.433 4.554 4.120 0.000 0.000 0.286 188 V C -0.375 175.767 176.094 0.080 0.000 1.026 188 V CA -0.501 61.844 62.300 0.075 0.000 0.868 188 V CB 1.685 33.579 31.823 0.119 0.000 0.982 188 V HN 0.778 nan 8.190 nan 0.000 0.443 189 T N 3.223 117.833 114.554 0.093 0.000 2.855 189 T HA 0.534 4.884 4.350 0.000 0.000 0.281 189 T C 0.558 175.296 174.700 0.065 0.000 1.007 189 T CA -0.282 61.855 62.100 0.062 0.000 1.009 189 T CB 1.687 70.580 68.868 0.041 0.000 0.983 189 T HN 0.869 nan 8.240 nan 0.000 0.455 190 G N 3.050 111.876 108.800 0.044 0.000 4.232 190 G HA2 0.232 4.192 3.960 0.000 0.000 0.304 190 G HA3 0.232 4.192 3.960 0.000 0.000 0.304 190 G C 0.341 175.250 174.900 0.015 0.000 1.295 190 G CA -0.560 44.560 45.100 0.033 0.000 1.398 190 G HN 0.509 nan 8.290 nan 0.000 0.571 191 N N 0.762 119.468 118.700 0.010 0.000 2.292 191 N HA 0.226 4.966 4.740 0.000 0.000 0.278 191 N C -0.182 175.324 175.510 -0.007 0.000 1.289 191 N CA 0.270 53.321 53.050 0.001 0.000 0.934 191 N CB 0.592 39.078 38.487 -0.000 0.000 1.069 191 N HN 0.349 nan 8.380 nan 0.000 0.513 192 E N 0.142 120.335 120.200 -0.011 0.000 2.454 192 E HA 0.147 4.497 4.350 0.000 0.000 0.315 192 E C -0.484 176.105 176.600 -0.019 0.000 0.907 192 E CA -0.139 56.251 56.400 -0.017 0.000 0.797 192 E CB 0.847 30.541 29.700 -0.011 0.000 1.396 192 E HN 0.306 nan 8.360 nan 0.000 0.389 193 L N 3.736 124.943 121.223 -0.026 0.000 2.949 193 L HA -0.031 4.309 4.340 0.000 0.000 0.263 193 L C 0.843 177.699 176.870 -0.024 0.000 1.190 193 L CA 0.769 55.593 54.840 -0.027 0.000 1.022 193 L CB -1.303 40.735 42.059 -0.036 0.000 1.313 193 L HN 0.741 nan 8.230 nan 0.000 0.413 194 E N -0.447 119.741 120.200 -0.019 0.000 4.072 194 E HA -0.408 3.942 4.350 0.000 0.000 0.199 194 E C 1.256 177.845 176.600 -0.018 0.000 1.247 194 E CA 1.955 58.345 56.400 -0.017 0.000 2.229 194 E CB -1.178 28.512 29.700 -0.015 0.000 1.859 194 E HN 0.782 nan 8.360 nan 0.000 0.321 195 D N 2.717 123.104 120.400 -0.021 0.000 2.123 195 D HA -0.070 4.570 4.640 0.000 0.000 0.196 195 D C 1.066 177.352 176.300 -0.024 0.000 0.992 195 D CA 1.942 55.929 54.000 -0.022 0.000 0.833 195 D CB -0.445 40.341 40.800 -0.024 0.000 0.954 195 D HN 0.279 nan 8.370 nan 0.000 0.455 196 G N 0.540 109.323 108.800 -0.030 0.000 2.504 196 G HA2 0.202 4.162 3.960 0.000 0.000 0.288 196 G HA3 0.202 4.162 3.960 0.000 0.000 0.288 196 G C 0.996 175.880 174.900 -0.027 0.000 1.182 196 G CA -0.119 44.961 45.100 -0.033 0.000 0.894 196 G HN 0.261 nan 8.290 nan 0.000 0.521 197 N N 0.594 119.279 118.700 -0.024 0.000 2.030 197 N HA -0.100 4.640 4.740 0.000 0.000 0.194 197 N C 0.908 176.407 175.510 -0.017 0.000 1.074 197 N CA 0.961 54.002 53.050 -0.015 0.000 0.860 197 N CB -0.227 38.255 38.487 -0.007 0.000 1.055 197 N HN 0.508 nan 8.380 nan 0.000 0.429 198 M N -0.598 118.989 119.600 -0.021 0.000 2.602 198 M HA 0.329 4.809 4.480 0.000 0.000 0.312 198 M C -1.418 174.853 176.300 -0.048 0.000 1.181 198 M CA -0.411 54.875 55.300 -0.023 0.000 0.910 198 M CB 2.523 35.120 32.600 -0.006 0.000 1.723 198 M HN 0.117 nan 8.290 nan 0.000 0.459 199 T N 3.653 118.177 114.554 -0.050 0.000 2.881 199 T HA 0.630 4.980 4.350 0.000 0.000 0.290 199 T C -1.462 173.193 174.700 -0.075 0.000 1.000 199 T CA -0.581 61.470 62.100 -0.082 0.000 0.978 199 T CB 1.041 69.868 68.868 -0.068 0.000 0.997 199 T HN 0.616 nan 8.240 nan 0.000 0.443 200 L N 3.753 124.887 121.223 -0.148 0.000 2.317 200 L HA 0.625 4.965 4.340 0.000 0.000 0.281 200 L C 0.052 176.886 176.870 -0.061 0.000 1.024 200 L CA -0.658 54.119 54.840 -0.104 0.000 0.810 200 L CB 1.742 43.680 42.059 -0.202 0.000 1.240 200 L HN 0.607 nan 8.230 nan 0.000 0.427 201 E N 2.809 123.081 120.200 0.120 0.000 2.220 201 E HA 0.227 4.577 4.350 0.000 0.000 0.256 201 E C -1.677 175.089 176.600 0.276 0.000 0.881 201 E CA -0.575 55.933 56.400 0.180 0.000 0.766 201 E CB 1.838 31.593 29.700 0.092 0.000 1.187 201 E HN 0.601 nan 8.360 nan 0.000 0.419 202 c N 4.420 123.264 118.600 0.407 0.000 2.285 202 c HA 0.584 5.154 4.570 0.000 0.000 0.335 202 c C 0.107 174.257 174.090 0.099 0.000 1.267 202 c CA -0.077 56.381 56.329 0.214 0.000 1.762 202 c CB -0.254 42.332 42.510 0.128 0.000 2.365 202 c HN 0.726 nan 8.230 nan 0.000 0.527 203 T N 4.313 118.869 114.554 0.004 0.000 2.812 203 T HA 0.648 4.998 4.350 0.000 0.000 0.282 203 T C -0.943 173.713 174.700 -0.072 0.000 0.990 203 T CA -0.511 61.587 62.100 -0.002 0.000 0.960 203 T CB 1.091 69.966 68.868 0.011 0.000 0.948 203 T HN 0.485 nan 8.240 nan 0.000 0.438 204 V N 5.280 125.178 119.914 -0.026 0.000 2.370 204 V HA 0.485 4.605 4.120 0.000 0.000 0.283 204 V C -0.215 175.952 176.094 0.123 0.000 1.023 204 V CA -1.049 61.236 62.300 -0.025 0.000 0.857 204 V CB 1.193 32.957 31.823 -0.099 0.000 0.985 204 V HN 0.877 nan 8.190 nan 0.000 0.443 205 N N 3.074 121.803 118.700 0.048 0.000 2.419 205 N HA 0.268 5.008 4.740 0.000 0.000 0.277 205 N C 0.187 175.696 175.510 -0.001 0.000 1.006 205 N CA 0.023 53.081 53.050 0.014 0.000 0.923 205 N CB 1.699 40.170 38.487 -0.027 0.000 1.140 205 N HN 0.961 nan 8.380 nan 0.000 0.488 206 S N 0.927 116.544 115.700 -0.138 0.000 3.371 206 S HA -0.218 4.252 4.470 0.000 0.000 0.353 206 S C -0.259 174.281 174.600 -0.099 0.000 0.849 206 S CA 0.314 58.386 58.200 -0.213 0.000 1.356 206 S CB -2.201 60.928 63.200 -0.119 0.000 1.217 206 S HN 0.451 nan 8.310 nan 0.000 0.559 207 F N 1.406 121.336 119.950 -0.033 0.000 2.546 207 F HA 0.816 5.343 4.527 0.000 0.000 0.320 207 F C 0.812 176.682 175.800 0.116 0.000 1.076 207 F CA -1.799 56.139 58.000 -0.103 0.000 0.928 207 F CB 0.299 39.005 39.000 -0.490 0.000 1.189 207 F HN 0.256 nan 8.300 nan 0.000 0.465 208 Y N 3.213 123.698 120.300 0.308 0.000 2.228 208 Y HA 0.306 4.856 4.550 0.000 0.000 0.267 208 Y C -1.783 174.320 175.900 0.338 0.000 1.072 208 Y CA -0.109 58.159 58.100 0.280 0.000 1.068 208 Y CB -1.224 37.349 38.460 0.188 0.000 1.015 208 Y HN 0.374 nan 8.280 nan 0.000 0.474 209 P HA -0.069 nan 4.420 nan 0.000 0.253 209 P C -2.260 174.869 177.300 -0.285 0.000 1.159 209 P CA -0.270 62.306 63.100 -0.875 0.000 0.779 209 P CB 0.470 31.890 31.700 -0.466 0.000 0.745 210 P HA -0.161 nan 4.420 nan 0.000 0.223 210 P C 0.173 177.373 177.300 -0.167 0.000 1.144 210 P CA 1.159 64.009 63.100 -0.418 0.000 0.783 210 P CB 0.029 31.078 31.700 -1.084 0.000 0.771 211 D N 0.535 120.802 120.400 -0.222 0.000 2.343 211 D HA 0.208 4.848 4.640 0.000 0.000 0.255 211 D C -0.261 175.870 176.300 -0.282 0.000 1.187 211 D CA -0.450 53.408 54.000 -0.237 0.000 0.875 211 D CB 1.692 42.367 40.800 -0.208 0.000 1.136 211 D HN -0.095 nan 8.370 nan 0.000 0.469 212 V N 3.063 122.709 119.914 -0.447 0.000 2.888 212 V HA 0.421 4.542 4.120 0.000 0.000 0.309 212 V C -0.218 175.405 176.094 -0.785 0.000 1.114 212 V CA -0.808 61.143 62.300 -0.582 0.000 0.940 212 V CB 2.234 33.525 31.823 -0.887 0.000 1.021 212 V HN 0.547 nan 8.190 nan 0.000 0.426 213 I N 2.340 122.575 120.570 -0.558 0.000 2.647 213 I HA 0.553 4.723 4.170 0.000 0.000 0.295 213 I C -0.443 175.507 176.117 -0.279 0.000 1.078 213 I CA -0.422 60.540 61.300 -0.563 0.000 1.048 213 I CB 2.622 40.454 38.000 -0.280 0.000 1.239 213 I HN 0.528 nan 8.210 nan 0.000 0.421 214 T N 5.092 119.516 114.554 -0.215 0.000 2.861 214 T HA 0.491 4.841 4.350 0.000 0.000 0.287 214 T C -0.922 173.872 174.700 0.156 0.000 1.003 214 T CA -0.615 61.465 62.100 -0.032 0.000 0.977 214 T CB 1.133 69.963 68.868 -0.062 0.000 0.996 214 T HN 0.443 nan 8.240 nan 0.000 0.448 215 K N 3.038 123.462 120.400 0.041 0.000 2.397 215 K HA 0.363 4.683 4.320 0.000 0.000 0.253 215 K C -1.471 175.104 176.600 -0.041 0.000 0.932 215 K CA -0.636 55.728 56.287 0.128 0.000 0.795 215 K CB 1.884 34.528 32.500 0.240 0.000 1.159 215 K HN 0.501 nan 8.250 nan 0.000 0.424 216 W N 4.603 126.060 121.300 0.262 0.000 2.314 216 W HA 0.444 5.105 4.660 0.000 0.000 0.310 216 W C -0.187 176.508 176.519 0.293 0.000 1.075 216 W CA -0.374 57.141 57.345 0.284 0.000 1.253 216 W CB 0.634 30.299 29.460 0.341 0.000 1.238 216 W HN 0.247 nan 8.180 nan 0.000 0.440 217 I N 2.674 123.506 120.570 0.437 0.000 2.545 217 I HA 0.190 4.360 4.170 0.000 0.000 0.292 217 I C 0.086 176.441 176.117 0.395 0.000 1.040 217 I CA -1.318 60.207 61.300 0.375 0.000 1.068 217 I CB 1.850 40.095 38.000 0.408 0.000 1.251 217 I HN 0.275 nan 8.210 nan 0.000 0.424 218 E N 2.965 123.322 120.200 0.261 0.000 2.415 218 E HA -0.025 4.325 4.350 0.000 0.000 0.263 218 E C 1.039 177.808 176.600 0.281 0.000 0.995 218 E CA 0.040 56.548 56.400 0.180 0.000 0.915 218 E CB 0.731 30.405 29.700 -0.043 0.000 0.951 218 E HN 0.741 nan 8.360 nan 0.000 0.449 219 S N 3.083 118.951 115.700 0.281 0.000 2.440 219 S HA -0.285 4.185 4.470 0.000 0.000 0.238 219 S C 1.581 176.331 174.600 0.251 0.000 1.010 219 S CA 1.509 59.933 58.200 0.373 0.000 0.972 219 S CB -0.354 63.053 63.200 0.344 0.000 0.774 219 S HN 0.706 nan 8.310 nan 0.000 0.501 220 E N 1.296 121.518 120.200 0.037 0.000 2.118 220 E HA -0.270 4.080 4.350 0.000 0.000 0.195 220 E C 1.625 178.164 176.600 -0.100 0.000 0.992 220 E CA 1.538 57.883 56.400 -0.092 0.000 0.804 220 E CB -0.861 28.694 29.700 -0.241 0.000 0.741 220 E HN 0.647 nan 8.360 nan 0.000 0.458 221 H N -0.720 118.387 119.070 0.062 0.000 2.560 221 H HA -0.037 4.519 4.556 0.000 0.000 0.283 221 H C 0.665 175.871 175.328 -0.204 0.000 1.028 221 H CA 0.776 56.783 56.048 -0.069 0.000 1.221 221 H CB -0.157 29.556 29.762 -0.081 0.000 1.363 221 H HN 0.297 nan 8.280 nan 0.000 0.594 222 F N 0.465 120.432 119.950 0.027 0.000 2.660 222 F HA 0.141 4.668 4.527 0.000 0.000 0.302 222 F C 0.777 176.454 175.800 -0.205 0.000 1.103 222 F CA -0.399 57.532 58.000 -0.115 0.000 1.340 222 F CB 0.287 39.058 39.000 -0.382 0.000 1.048 222 F HN -0.240 nan 8.300 nan 0.000 0.551 223 K N 1.117 121.504 120.400 -0.022 0.000 3.491 223 K HA -0.217 4.103 4.320 0.000 0.000 0.271 223 K C 1.246 177.806 176.600 -0.067 0.000 0.852 223 K CA 0.878 57.140 56.287 -0.042 0.000 0.651 223 K CB -1.611 30.867 32.500 -0.037 0.000 1.568 223 K HN 0.621 nan 8.250 nan 0.000 0.452 224 G N -0.914 107.809 108.800 -0.128 0.000 2.363 224 G HA2 -0.404 3.556 3.960 0.000 0.000 0.238 224 G HA3 -0.404 3.556 3.960 0.000 0.000 0.238 224 G C 0.020 174.823 174.900 -0.161 0.000 1.062 224 G CA 0.324 45.359 45.100 -0.108 0.000 0.629 224 G HN 0.517 nan 8.290 nan 0.000 0.514 225 E N 0.291 120.398 120.200 -0.156 0.000 2.109 225 E HA 0.541 4.891 4.350 0.000 0.000 0.278 225 E C -0.723 175.805 176.600 -0.119 0.000 0.954 225 E CA -0.930 55.427 56.400 -0.073 0.000 0.779 225 E CB 0.342 30.045 29.700 0.005 0.000 1.093 225 E HN 0.348 nan 8.360 nan 0.000 0.401 226 Y N 4.359 124.683 120.300 0.041 0.000 2.735 226 Y HA 0.214 4.764 4.550 0.000 0.000 0.354 226 Y C -0.151 175.712 175.900 -0.062 0.000 1.288 226 Y CA -0.183 57.861 58.100 -0.094 0.000 1.836 226 Y CB 0.198 38.507 38.460 -0.252 0.000 1.920 226 Y HN 0.145 nan 8.280 nan 0.000 0.438 227 K N 0.760 121.283 120.400 0.205 0.000 2.427 227 K HA 0.234 4.554 4.320 0.000 0.000 0.252 227 K C -1.647 175.157 176.600 0.340 0.000 0.931 227 K CA -1.197 55.197 56.287 0.179 0.000 0.793 227 K CB 2.188 34.756 32.500 0.113 0.000 1.211 227 K HN 0.191 nan 8.250 nan 0.000 0.426 228 Y N 2.855 123.245 120.300 0.150 0.000 2.452 228 Y HA 0.174 4.724 4.550 0.000 0.000 0.348 228 Y C -0.446 175.558 175.900 0.173 0.000 0.985 228 Y CA -0.531 57.653 58.100 0.140 0.000 1.214 228 Y CB 0.612 39.055 38.460 -0.028 0.000 1.136 228 Y HN 0.225 nan 8.280 nan 0.000 0.523 229 V N 7.707 127.608 119.914 -0.022 0.000 2.455 229 V HA -0.040 4.080 4.120 0.000 0.000 0.273 229 V C 1.294 177.360 176.094 -0.048 0.000 1.045 229 V CA -0.371 61.927 62.300 -0.003 0.000 0.976 229 V CB 0.722 32.526 31.823 -0.032 0.000 0.993 229 V HN 0.905 nan 8.190 nan 0.000 0.475 230 N N 5.531 124.289 118.700 0.097 0.000 2.048 230 N HA -0.209 4.531 4.740 0.000 0.000 0.197 230 N C 1.880 177.453 175.510 0.104 0.000 1.048 230 N CA 2.508 55.659 53.050 0.169 0.000 0.887 230 N CB -0.443 38.135 38.487 0.151 0.000 1.081 230 N HN 0.814 nan 8.380 nan 0.000 0.512 231 G N 0.416 109.248 108.800 0.053 0.000 2.708 231 G HA2 -0.132 3.828 3.960 0.000 0.000 0.210 231 G HA3 -0.132 3.828 3.960 0.000 0.000 0.210 231 G C 0.932 175.808 174.900 -0.040 0.000 1.141 231 G CA -0.139 44.978 45.100 0.029 0.000 0.788 231 G HN 0.409 nan 8.290 nan 0.000 0.531 232 R N -0.593 119.826 120.500 -0.133 0.000 2.594 232 R HA 0.304 4.644 4.340 0.000 0.000 0.272 232 R C -0.614 175.446 176.300 -0.400 0.000 1.074 232 R CA -0.783 55.125 56.100 -0.319 0.000 1.105 232 R CB 0.259 30.240 30.300 -0.532 0.000 1.008 232 R HN 0.160 nan 8.270 nan 0.000 0.472 233 Y N 3.430 123.421 120.300 -0.515 0.000 2.299 233 Y HA 0.261 4.811 4.550 0.000 0.000 0.326 233 Y C -1.517 173.980 175.900 -0.672 0.000 1.164 233 Y CA -0.193 57.665 58.100 -0.402 0.000 1.234 233 Y CB 0.702 39.001 38.460 -0.269 0.000 1.219 233 Y HN 0.496 nan 8.280 nan 0.000 0.497 234 Y N 5.566 125.123 120.300 -1.239 0.000 2.362 234 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 234 Y C -2.403 172.888 175.900 -1.015 0.000 1.083 234 Y CA -2.331 55.177 58.100 -0.988 0.000 1.073 234 Y CB 1.548 39.729 38.460 -0.464 0.000 1.211 234 Y HN 0.583 nan 8.280 nan 0.000 0.433 235 P HA 0.112 nan 4.420 nan 0.000 0.271 235 P C -0.051 177.153 177.300 -0.159 0.000 1.218 235 P CA -0.134 62.750 63.100 -0.361 0.000 0.780 235 P CB 0.614 32.132 31.700 -0.304 0.000 0.901 236 E N 1.420 121.626 120.200 0.010 0.000 2.876 236 E HA 0.118 4.469 4.350 0.000 0.000 0.208 236 E C -0.708 176.121 176.600 0.381 0.000 0.981 236 E CA -0.625 55.868 56.400 0.155 0.000 1.174 236 E CB -0.469 29.329 29.700 0.162 0.000 1.047 236 E HN 0.407 nan 8.360 nan 0.000 0.477 237 W N 1.189 122.590 121.300 0.169 0.000 5.566 237 W HA -0.172 4.488 4.660 0.000 0.000 0.432 237 W C 0.714 177.333 176.519 0.166 0.000 1.749 237 W CA -0.312 57.134 57.345 0.168 0.000 0.922 237 W CB -0.577 29.011 29.460 0.214 0.000 2.934 237 W HN 0.433 nan 8.180 nan 0.000 1.206 238 G N 2.323 111.356 108.800 0.387 0.000 2.554 238 G HA2 0.371 4.331 3.960 0.000 0.000 0.238 238 G HA3 0.371 4.331 3.960 0.000 0.000 0.238 238 G C 0.382 175.387 174.900 0.175 0.000 1.259 238 G CA -0.632 44.615 45.100 0.245 0.000 0.843 238 G HN 0.225 nan 8.290 nan 0.000 0.582 239 R N 0.008 120.616 120.500 0.179 0.000 2.553 239 R HA 0.351 4.691 4.340 0.000 0.000 0.263 239 R C -0.089 176.267 176.300 0.094 0.000 1.066 239 R CA -0.682 55.498 56.100 0.133 0.000 1.135 239 R CB 1.200 31.641 30.300 0.235 0.000 1.148 239 R HN 0.540 nan 8.270 nan 0.000 0.558 240 K N 0.943 121.350 120.400 0.012 0.000 2.339 240 K HA 0.263 4.583 4.320 0.000 0.000 0.264 240 K C -1.174 175.393 176.600 -0.055 0.000 0.986 240 K CA -0.060 56.221 56.287 -0.011 0.000 0.866 240 K CB 1.004 33.476 32.500 -0.046 0.000 1.103 240 K HN 0.550 nan 8.250 nan 0.000 0.441 241 S N 2.793 118.486 115.700 -0.012 0.000 2.567 241 S HA 0.232 4.702 4.470 0.000 0.000 0.270 241 S C -0.235 174.358 174.600 -0.013 0.000 1.152 241 S CA -0.775 57.391 58.200 -0.057 0.000 0.835 241 S CB 1.092 64.175 63.200 -0.194 0.000 1.115 241 S HN 0.748 nan 8.310 nan 0.000 0.459 242 N N 0.478 119.126 118.700 -0.087 0.000 2.457 242 N HA 0.085 4.825 4.740 0.000 0.000 0.180 242 N C -0.434 174.891 175.510 -0.309 0.000 1.050 242 N CA 0.883 53.807 53.050 -0.209 0.000 0.906 242 N CB -0.136 38.148 38.487 -0.339 0.000 0.968 242 N HN 0.546 nan 8.380 nan 0.000 0.445 243 Y N 1.184 121.458 120.300 -0.044 0.000 2.376 243 Y HA 0.274 4.824 4.550 0.000 0.000 0.325 243 Y C 0.522 176.525 175.900 0.171 0.000 1.199 243 Y CA -0.806 57.282 58.100 -0.019 0.000 1.206 243 Y CB 1.044 39.480 38.460 -0.040 0.000 1.229 243 Y HN -0.178 nan 8.280 nan 0.000 0.480 244 E N 4.015 124.352 120.200 0.230 0.000 2.204 244 E HA 0.270 4.620 4.350 0.000 0.000 0.276 244 E C -2.583 173.923 176.600 -0.156 0.000 0.974 244 E CA -2.442 54.000 56.400 0.069 0.000 0.815 244 E CB 0.837 30.571 29.700 0.057 0.000 1.119 244 E HN 0.272 nan 8.360 nan 0.000 0.393 245 P HA -0.108 nan 4.420 nan 0.000 0.264 245 P C 0.598 177.675 177.300 -0.371 0.000 1.183 245 P CA 0.918 63.482 63.100 -0.894 0.000 0.763 245 P CB 0.842 32.040 31.700 -0.836 0.000 0.807 246 G N 2.681 111.280 108.800 -0.336 0.000 2.491 246 G HA2 -0.162 3.798 3.960 0.000 0.000 0.203 246 G HA3 -0.162 3.798 3.960 0.000 0.000 0.203 246 G C -0.143 174.572 174.900 -0.309 0.000 1.052 246 G CA -0.415 44.328 45.100 -0.595 0.000 0.675 246 G HN 0.562 nan 8.290 nan 0.000 0.504 247 E N 2.653 122.732 120.200 -0.201 0.000 2.360 247 E HA 0.291 4.641 4.350 0.000 0.000 0.269 247 E C -1.355 175.079 176.600 -0.276 0.000 1.022 247 E CA -1.205 54.966 56.400 -0.382 0.000 0.887 247 E CB 1.567 31.233 29.700 -0.058 0.000 0.990 247 E HN 0.209 nan 8.360 nan 0.000 0.426 248 P HA -0.176 nan 4.420 nan 0.000 0.222 248 P C 1.068 178.241 177.300 -0.212 0.000 1.142 248 P CA 1.033 64.036 63.100 -0.161 0.000 0.788 248 P CB 0.143 31.784 31.700 -0.099 0.000 0.767 249 G N -1.281 107.273 108.800 -0.410 0.000 2.744 249 G HA2 -0.124 3.836 3.960 0.000 0.000 0.211 249 G HA3 -0.124 3.836 3.960 0.000 0.000 0.211 249 G C 0.182 174.479 174.900 -1.004 0.000 1.143 249 G CA -0.369 44.043 45.100 -1.146 0.000 0.788 249 G HN 0.197 nan 8.290 nan 0.000 0.534 250 F N 2.071 121.693 119.950 -0.547 0.000 2.543 250 F HA 0.358 4.885 4.527 0.000 0.000 0.375 250 F C -1.850 173.674 175.800 -0.460 0.000 1.075 250 F CA -2.666 55.083 58.000 -0.419 0.000 1.225 250 F CB 1.100 39.867 39.000 -0.387 0.000 1.099 250 F HN -0.115 nan 8.300 nan 0.000 0.561 251 P HA 0.025 nan 4.420 nan 0.000 0.268 251 P C -1.497 175.490 177.300 -0.522 0.000 1.282 251 P CA 0.368 63.107 63.100 -0.602 0.000 0.880 251 P CB -0.189 31.166 31.700 -0.575 0.000 0.971 252 W N 2.247 123.521 121.300 -0.042 0.000 2.587 252 W HA 0.291 4.952 4.660 0.000 0.000 0.324 252 W C 0.727 177.264 176.519 0.030 0.000 1.040 252 W CA -0.780 56.596 57.345 0.051 0.000 1.222 252 W CB 1.273 30.790 29.460 0.095 0.000 1.381 252 W HN 0.185 nan 8.180 nan 0.000 0.483 253 N N 4.870 123.763 118.700 0.322 0.000 2.971 253 N HA 0.145 4.885 4.740 0.000 0.000 0.294 253 N C -0.870 174.760 175.510 0.199 0.000 1.210 253 N CA 0.332 53.498 53.050 0.193 0.000 1.157 253 N CB -0.220 38.357 38.487 0.149 0.000 1.450 253 N HN 0.397 nan 8.380 nan 0.000 0.527 254 I N 1.673 122.364 120.570 0.201 0.000 2.493 254 I HA 0.360 4.531 4.170 0.000 0.000 0.298 254 I C -0.008 176.198 176.117 0.150 0.000 0.998 254 I CA -0.684 60.735 61.300 0.199 0.000 1.137 254 I CB 1.663 39.802 38.000 0.232 0.000 1.310 254 I HN -0.055 nan 8.210 nan 0.000 0.445 255 K N 4.289 124.759 120.400 0.117 0.000 2.498 255 K HA 0.336 4.656 4.320 0.000 0.000 0.254 255 K C -1.036 175.544 176.600 -0.034 0.000 0.933 255 K CA -1.033 55.284 56.287 0.050 0.000 0.806 255 K CB 2.889 35.391 32.500 0.003 0.000 1.301 255 K HN 0.410 nan 8.250 nan 0.000 0.432 256 K N 3.048 123.353 120.400 -0.158 0.000 2.338 256 K HA 0.015 4.335 4.320 0.000 0.000 0.290 256 K C -0.538 175.858 176.600 -0.339 0.000 1.069 256 K CA -0.229 55.723 56.287 -0.559 0.000 0.941 256 K CB 0.142 32.251 32.500 -0.651 0.000 1.023 256 K HN 0.489 nan 8.250 nan 0.000 0.477 257 D N 4.228 124.435 120.400 -0.321 0.000 2.361 257 D HA -0.062 4.578 4.640 0.000 0.000 0.239 257 D C -0.243 175.948 176.300 -0.181 0.000 1.200 257 D CA -0.382 53.496 54.000 -0.204 0.000 0.915 257 D CB 0.482 41.177 40.800 -0.176 0.000 1.170 257 D HN 0.394 nan 8.370 nan 0.000 0.444 258 K N 0.505 120.830 120.400 -0.124 0.000 2.608 258 K HA -0.230 4.091 4.320 0.000 0.000 0.272 258 K C -0.429 176.108 176.600 -0.105 0.000 0.994 258 K CA 0.330 56.558 56.287 -0.099 0.000 1.047 258 K CB -0.205 32.251 32.500 -0.074 0.000 0.809 258 K HN 0.505 nan 8.250 nan 0.000 0.486 259 D N 1.073 121.422 120.400 -0.084 0.000 7.491 259 D HA -0.070 4.571 4.640 0.000 0.000 0.216 259 D C 0.013 176.264 176.300 -0.083 0.000 1.534 259 D CA 1.723 55.678 54.000 -0.077 0.000 0.959 259 D CB -0.611 40.156 40.800 -0.055 0.000 1.627 259 D HN 0.685 nan 8.370 nan 0.000 0.942 260 A N 2.424 125.180 122.820 -0.107 0.000 2.515 260 A HA 0.306 4.626 4.320 0.000 0.000 0.292 260 A C 0.520 178.026 177.584 -0.131 0.000 1.065 260 A CA -0.734 51.240 52.037 -0.105 0.000 0.641 260 A CB 0.835 19.773 19.000 -0.105 0.000 1.306 260 A HN 0.203 nan 8.150 nan 0.000 0.441 261 N N -0.057 118.584 118.700 -0.099 0.000 2.373 261 N HA 0.053 4.793 4.740 0.000 0.000 0.181 261 N C 0.674 176.198 175.510 0.023 0.000 1.082 261 N CA 1.073 54.086 53.050 -0.063 0.000 0.885 261 N CB 0.463 38.886 38.487 -0.107 0.000 0.977 261 N HN 0.717 nan 8.380 nan 0.000 0.462 262 T N -0.285 114.241 114.554 -0.046 0.000 2.816 262 T HA 0.311 4.661 4.350 0.000 0.000 0.282 262 T C -0.889 173.626 174.700 -0.307 0.000 0.993 262 T CA -0.075 62.020 62.100 -0.009 0.000 0.994 262 T CB 0.447 69.285 68.868 -0.051 0.000 1.025 262 T HN -0.062 nan 8.240 nan 0.000 0.529 263 Y N -0.107 119.888 120.300 -0.509 0.000 2.605 263 Y HA 0.619 5.169 4.550 0.000 0.000 0.343 263 Y C 0.310 175.547 175.900 -1.104 0.000 1.036 263 Y CA -0.909 56.771 58.100 -0.700 0.000 1.065 263 Y CB 2.384 40.447 38.460 -0.662 0.000 1.288 263 Y HN 0.590 nan 8.280 nan 0.000 0.481 264 S N 1.324 116.754 115.700 -0.451 0.000 2.569 264 S HA 0.758 5.228 4.470 0.000 0.000 0.280 264 S C -1.913 172.740 174.600 0.088 0.000 1.111 264 S CA -0.618 57.454 58.200 -0.214 0.000 0.887 264 S CB 2.087 65.219 63.200 -0.114 0.000 1.095 264 S HN 0.517 nan 8.310 nan 0.000 0.476 265 L N 1.420 122.795 121.223 0.252 0.000 2.393 265 L HA 0.867 5.207 4.340 0.000 0.000 0.260 265 L C -1.186 175.772 176.870 0.147 0.000 1.002 265 L CA 0.160 55.138 54.840 0.230 0.000 0.818 265 L CB 2.365 44.575 42.059 0.252 0.000 1.369 265 L HN 0.602 nan 8.230 nan 0.000 0.412 266 T N 2.525 117.172 114.554 0.155 0.000 2.965 266 T HA 0.387 4.737 4.350 0.000 0.000 0.306 266 T C -1.724 173.098 174.700 0.203 0.000 0.991 266 T CA -0.227 61.958 62.100 0.142 0.000 1.001 266 T CB 0.857 69.787 68.868 0.102 0.000 0.984 266 T HN 0.678 nan 8.240 nan 0.000 0.446 267 D N 2.754 123.308 120.400 0.255 0.000 2.408 267 D HA 0.591 5.231 4.640 0.000 0.000 0.243 267 D C -0.922 175.578 176.300 0.333 0.000 1.075 267 D CA -0.513 53.706 54.000 0.366 0.000 0.832 267 D CB 1.034 42.158 40.800 0.540 0.000 1.162 267 D HN 0.189 nan 8.370 nan 0.000 0.515 268 L N 3.793 125.124 121.223 0.180 0.000 2.344 268 L HA 0.728 5.068 4.340 0.000 0.000 0.272 268 L C -1.207 175.570 176.870 -0.154 0.000 1.035 268 L CA -0.628 54.227 54.840 0.025 0.000 0.807 268 L CB 1.899 43.955 42.059 -0.005 0.000 1.237 268 L HN 0.310 nan 8.230 nan 0.000 0.442 269 V N 3.867 123.570 119.914 -0.351 0.000 2.808 269 V HA 0.492 4.612 4.120 0.000 0.000 0.308 269 V C -0.422 175.452 176.094 -0.367 0.000 1.099 269 V CA -0.882 61.104 62.300 -0.524 0.000 0.920 269 V CB 1.974 33.109 31.823 -1.147 0.000 1.014 269 V HN 0.560 nan 8.190 nan 0.000 0.425 270 R N 2.185 122.501 120.500 -0.306 0.000 2.325 270 R HA 0.225 4.565 4.340 0.000 0.000 0.323 270 R C 0.132 176.295 176.300 -0.228 0.000 1.177 270 R CA -0.107 55.857 56.100 -0.227 0.000 1.018 270 R CB 0.588 30.766 30.300 -0.203 0.000 1.070 270 R HN 0.781 nan 8.270 nan 0.000 0.495 271 T N 3.523 117.980 114.554 -0.162 0.000 4.647 271 T HA 0.015 4.365 4.350 0.000 0.000 0.224 271 T C 0.496 175.166 174.700 -0.050 0.000 0.928 271 T CA 0.412 62.460 62.100 -0.087 0.000 0.969 271 T CB -0.314 68.531 68.868 -0.038 0.000 1.425 271 T HN 0.350 nan 8.240 nan 0.000 1.045 272 T N 1.364 115.865 114.554 -0.088 0.000 2.855 272 T HA 0.015 4.365 4.350 0.000 0.000 0.314 272 T C 1.611 176.324 174.700 0.021 0.000 1.077 272 T CA -0.317 61.752 62.100 -0.053 0.000 1.095 272 T CB 0.855 69.663 68.868 -0.100 0.000 0.987 272 T HN 0.359 nan 8.240 nan 0.000 0.546 273 S N 0.313 116.031 115.700 0.030 0.000 2.603 273 S HA -0.038 4.432 4.470 0.000 0.000 0.229 273 S C 1.714 176.373 174.600 0.099 0.000 0.972 273 S CA 0.584 58.820 58.200 0.061 0.000 0.935 273 S CB -0.329 62.895 63.200 0.040 0.000 0.769 273 S HN 0.547 nan 8.310 nan 0.000 0.536 274 K N 1.148 121.617 120.400 0.115 0.000 2.103 274 K HA -0.116 4.204 4.320 0.000 0.000 0.207 274 K C 1.507 178.273 176.600 0.276 0.000 1.048 274 K CA 1.321 57.715 56.287 0.177 0.000 0.930 274 K CB -0.485 32.121 32.500 0.177 0.000 0.716 274 K HN 0.620 nan 8.250 nan 0.000 0.444 275 M N -0.243 119.587 119.600 0.384 0.000 1.675 275 M HA 0.008 4.488 4.480 0.000 0.000 0.143 275 M C 0.569 176.969 176.300 0.166 0.000 1.189 275 M CA 0.921 56.435 55.300 0.357 0.000 0.675 275 M CB 0.199 33.091 32.600 0.486 0.000 0.986 275 M HN -0.017 nan 8.290 nan 0.000 0.353 276 S N -2.911 112.851 115.700 0.104 0.000 2.795 276 S HA 0.313 4.783 4.470 0.000 0.000 0.230 276 S C -0.248 174.372 174.600 0.035 0.000 0.749 276 S CA -0.251 57.984 58.200 0.058 0.000 1.066 276 S CB -0.413 62.806 63.200 0.032 0.000 1.466 276 S HN 0.746 nan 8.310 nan 0.000 0.502 277 S N 1.097 116.833 115.700 0.061 0.000 2.506 277 S HA 0.280 4.750 4.470 0.000 0.000 0.255 277 S C -0.386 174.282 174.600 0.114 0.000 0.976 277 S CA 0.181 58.418 58.200 0.061 0.000 1.493 277 S CB 0.481 63.686 63.200 0.008 0.000 1.241 277 S HN 0.740 nan 8.310 nan 0.000 0.655 278 Q N 1.665 121.554 119.800 0.149 0.000 2.867 278 Q HA -0.108 4.232 4.340 0.000 0.000 0.141 278 Q C -2.886 173.259 176.000 0.242 0.000 1.519 278 Q CA 0.060 55.973 55.803 0.183 0.000 0.471 278 Q CB -0.134 28.687 28.738 0.138 0.000 0.652 278 Q HN 0.238 nan 8.270 nan 0.000 0.319 279 P HA 0.116 nan 4.420 nan 0.000 0.269 279 P C -0.653 176.919 177.300 0.453 0.000 1.217 279 P CA -0.268 63.111 63.100 0.465 0.000 0.783 279 P CB 1.070 33.190 31.700 0.701 0.000 0.898 280 V N 2.078 122.214 119.914 0.370 0.000 2.715 280 V HA 0.348 4.468 4.120 0.000 0.000 0.310 280 V C -0.705 175.365 176.094 -0.039 0.000 1.054 280 V CA -0.844 61.544 62.300 0.145 0.000 0.928 280 V CB 1.928 33.739 31.823 -0.018 0.000 1.007 280 V HN 0.842 nan 8.190 nan 0.000 0.437 281 c N 6.467 124.886 118.600 -0.301 0.000 2.325 281 c HA 0.716 5.286 4.570 0.000 0.000 0.347 281 c C -0.161 173.697 174.090 -0.387 0.000 1.263 281 c CA -0.379 55.515 56.329 -0.725 0.000 1.806 281 c CB -0.213 41.778 42.510 -0.864 0.000 2.405 281 c HN 0.730 nan 8.230 nan 0.000 0.537 282 V N 7.732 127.401 119.914 -0.408 0.000 2.347 282 V HA 0.373 4.493 4.120 0.000 0.000 0.280 282 V C 0.023 175.838 176.094 -0.465 0.000 1.021 282 V CA -0.388 61.671 62.300 -0.402 0.000 0.847 282 V CB 1.313 32.895 31.823 -0.401 0.000 0.990 282 V HN 0.699 nan 8.190 nan 0.000 0.444 283 V N 5.953 125.612 119.914 -0.425 0.000 2.370 283 V HA 0.470 4.590 4.120 0.000 0.000 0.279 283 V C -0.505 175.284 176.094 -0.508 0.000 1.029 283 V CA -0.324 61.757 62.300 -0.364 0.000 0.870 283 V CB 1.187 32.883 31.823 -0.212 0.000 0.984 283 V HN 0.665 nan 8.190 nan 0.000 0.451 284 F N 4.661 124.464 119.950 -0.245 0.000 2.404 284 F HA 0.653 5.180 4.527 0.000 0.000 0.354 284 F C 0.145 175.847 175.800 -0.164 0.000 1.122 284 F CA -0.204 57.678 58.000 -0.197 0.000 1.080 284 F CB 1.038 39.911 39.000 -0.211 0.000 1.131 284 F HN 0.615 nan 8.300 nan 0.000 0.471 285 H N 0.563 119.582 119.070 -0.085 0.000 3.037 285 H HA 0.277 4.833 4.556 0.000 0.000 0.355 285 H C 0.171 175.461 175.328 -0.063 0.000 1.263 285 H CA -0.648 55.310 56.048 -0.150 0.000 1.129 285 H CB 1.444 31.051 29.762 -0.258 0.000 1.861 285 H HN 0.428 nan 8.280 nan 0.000 0.546 286 D N 0.544 120.475 120.400 -0.781 0.000 2.116 286 D HA -0.094 4.546 4.640 0.000 0.000 0.193 286 D C 0.469 176.713 176.300 -0.093 0.000 0.998 286 D CA 2.146 55.927 54.000 -0.366 0.000 0.836 286 D CB -0.253 40.307 40.800 -0.400 0.000 0.951 286 D HN 0.630 nan 8.370 nan 0.000 0.449 287 T N -0.055 114.558 114.554 0.098 0.000 2.913 287 T HA 0.356 4.706 4.350 0.000 0.000 0.297 287 T C 0.734 175.521 174.700 0.145 0.000 1.029 287 T CA -0.867 61.340 62.100 0.178 0.000 1.104 287 T CB 1.202 70.228 68.868 0.263 0.000 0.964 287 T HN 0.418 nan 8.240 nan 0.000 0.532 288 L N -0.133 121.136 121.223 0.077 0.000 3.639 288 L HA -0.197 4.143 4.340 0.000 0.000 0.648 288 L C 0.669 177.546 176.870 0.012 0.000 1.130 288 L CA 0.665 55.527 54.840 0.037 0.000 1.057 288 L CB -3.021 39.060 42.059 0.037 0.000 1.428 288 L HN 1.023 nan 8.230 nan 0.000 0.829 289 E N 1.646 121.857 120.200 0.019 0.000 2.217 289 E HA -0.071 4.279 4.350 0.000 0.000 0.219 289 E C 1.013 177.609 176.600 -0.007 0.000 1.070 289 E CA 2.579 59.001 56.400 0.037 0.000 0.889 289 E CB 0.057 29.796 29.700 0.065 0.000 0.768 289 E HN 1.013 nan 8.360 nan 0.000 0.465 290 A N 0.604 123.350 122.820 -0.122 0.000 2.495 290 A HA 0.252 4.572 4.320 0.000 0.000 0.297 290 A C -1.063 176.316 177.584 -0.343 0.000 1.036 290 A CA -0.606 51.173 52.037 -0.429 0.000 0.982 290 A CB 1.018 19.707 19.000 -0.519 0.000 1.476 290 A HN 0.016 nan 8.150 nan 0.000 0.393 291 Q N 0.805 120.389 119.800 -0.359 0.000 2.306 291 Q HA 0.693 5.033 4.340 0.000 0.000 0.265 291 Q C -0.686 175.002 176.000 -0.520 0.000 1.022 291 Q CA -0.917 54.659 55.803 -0.379 0.000 0.853 291 Q CB 2.744 31.268 28.738 -0.357 0.000 1.327 291 Q HN 0.594 nan 8.270 nan 0.000 0.449 292 V N 2.095 121.638 119.914 -0.618 0.000 2.532 292 V HA 0.451 4.571 4.120 0.000 0.000 0.295 292 V C -1.117 174.483 176.094 -0.824 0.000 1.041 292 V CA -0.622 61.340 62.300 -0.563 0.000 0.926 292 V CB 0.729 32.281 31.823 -0.451 0.000 0.992 292 V HN 0.620 nan 8.190 nan 0.000 0.457 293 Y N 1.487 121.611 120.300 -0.293 0.000 2.457 293 Y HA 0.638 5.188 4.550 0.000 0.000 0.343 293 Y C 0.600 176.355 175.900 -0.241 0.000 0.994 293 Y CA -0.673 57.278 58.100 -0.248 0.000 1.031 293 Y CB 2.448 40.780 38.460 -0.214 0.000 1.246 293 Y HN 0.808 nan 8.280 nan 0.000 0.449 294 T N -2.083 112.416 114.554 -0.093 0.000 2.708 294 T HA 0.654 5.004 4.350 0.000 0.000 0.256 294 T C 0.019 174.704 174.700 -0.024 0.000 0.946 294 T CA -0.467 61.565 62.100 -0.114 0.000 1.039 294 T CB 0.908 69.593 68.868 -0.304 0.000 1.557 294 T HN 1.608 nan 8.240 nan 0.000 0.576 295 c N -0.635 117.945 118.600 -0.033 0.000 0.168 295 c HA 0.166 4.736 4.570 0.000 0.000 0.017 295 c C 0.216 174.333 174.090 0.046 0.000 0.171 295 c CA -0.645 55.685 56.329 0.001 0.000 0.499 295 c CB -2.672 39.829 42.510 -0.014 0.000 3.212 295 c HN 1.212 nan 8.230 nan 0.000 1.118 296 S N 0.756 116.481 115.700 0.041 0.000 2.998 296 S HA 0.843 5.313 4.470 0.000 0.000 0.307 296 S C 0.643 175.261 174.600 0.030 0.000 1.063 296 S CA 0.404 58.634 58.200 0.049 0.000 0.895 296 S CB 1.013 64.246 63.200 0.056 0.000 1.362 296 S HN 1.418 nan 8.310 nan 0.000 0.657 297 E N -0.249 119.967 120.200 0.026 0.000 4.976 297 E HA -0.211 4.139 4.350 0.000 0.000 0.222 297 E C 0.597 177.207 176.600 0.015 0.000 0.944 297 E CA 2.237 58.647 56.400 0.018 0.000 1.778 297 E CB -1.505 28.204 29.700 0.015 0.000 1.790 297 E HN 1.196 nan 8.360 nan 0.000 0.404 298 G N -1.901 106.910 108.800 0.019 0.000 2.456 298 G HA2 0.002 3.962 3.960 0.000 0.000 0.208 298 G HA3 0.002 3.962 3.960 0.000 0.000 0.208 298 G C 0.391 175.299 174.900 0.014 0.000 1.004 298 G CA 0.162 45.271 45.100 0.016 0.000 0.791 298 G HN 0.839 nan 8.290 nan 0.000 0.537 299 c N 0.000 118.609 118.600 0.015 0.000 2.653 299 c HA 0.000 4.570 4.570 0.000 0.000 0.325 299 c CA 0.000 56.334 56.329 0.008 0.000 1.963 299 c CB 0.000 42.515 42.510 0.008 0.000 2.134 299 c HN 0.000 nan 8.230 nan 0.000 0.568