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 2uww_1_M DATA FIRST_RESID 1 DATA SEQUENCE AEYQNIFSQV QVRGPADLGM TEDVNLANRS GVGPFSTLLG WFGNAQLGPI DATA SEQUENCE YLGSLGVLSL FSGLMWFFTI GIWFWYQAGW NPAVFLRDLF FFSLEPPAPE DATA SEQUENCE YGLSFAAPLK EGGLWLIASF FMFVAVWSWW GRTYLRAQAL GMGKHTAWAF DATA SEQUENCE LSAIWLWMVL GFIRPILMGS WSEAVPYGIF SHLDWTNNFS LVHGNLFYNP DATA SEQUENCE FHGLSIAFLY GSALLFAMHG ATILAVSRFG GERELEQIAD RGTAAERAAL DATA SEQUENCE FWRWTMGFNA TMEGIHRWAI WMAVLVTLTG GIGILLSGTV VDNWYVWGQN DATA SEQUENCE HGM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.606 177.584 0.037 0.000 1.274 1 A CA 0.000 52.052 52.037 0.025 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 E N 1.458 121.680 120.200 0.036 0.000 2.222 2 E HA 0.547 4.897 4.350 0.000 0.000 0.272 2 E C -0.601 176.052 176.600 0.088 0.000 0.982 2 E CA -0.909 55.525 56.400 0.056 0.000 0.842 2 E CB 1.376 31.093 29.700 0.030 0.000 1.144 2 E HN 0.665 nan 8.360 nan 0.000 0.397 3 Y N 1.902 122.195 120.300 -0.011 0.000 2.620 3 Y HA -0.048 4.502 4.550 0.000 0.000 0.330 3 Y C 0.419 176.306 175.900 -0.022 0.000 1.186 3 Y CA 0.345 58.441 58.100 -0.007 0.000 1.467 3 Y CB 0.649 39.105 38.460 -0.006 0.000 1.262 3 Y HN 0.504 nan 8.280 nan 0.000 0.550 4 Q N 3.839 123.262 119.800 -0.627 0.000 2.217 4 Q HA 0.025 4.365 4.340 0.000 0.000 0.217 4 Q C 0.360 175.937 176.000 -0.704 0.000 0.844 4 Q CA 0.294 55.785 55.803 -0.521 0.000 0.957 4 Q CB 0.001 28.582 28.738 -0.262 0.000 1.127 4 Q HN 0.895 nan 8.270 nan 0.000 0.503 5 N N 0.394 118.290 118.700 -1.340 0.000 2.741 5 N HA -0.167 4.573 4.740 0.000 0.000 0.250 5 N C 0.375 175.664 175.510 -0.368 0.000 1.115 5 N CA 0.360 52.954 53.050 -0.759 0.000 0.724 5 N CB -0.831 37.400 38.487 -0.427 0.000 1.090 5 N HN 0.180 nan 8.380 nan 0.000 0.558 6 I N -1.351 119.011 120.570 -0.346 0.000 2.400 6 I HA 0.064 4.234 4.170 0.000 0.000 0.248 6 I C 0.718 176.572 176.117 -0.439 0.000 1.109 6 I CA 1.126 62.193 61.300 -0.389 0.000 1.425 6 I CB -0.594 37.158 38.000 -0.413 0.000 1.094 6 I HN 0.022 nan 8.210 nan 0.000 0.425 7 F N 0.187 120.225 119.950 0.146 0.000 2.546 7 F HA 0.400 4.928 4.527 0.000 0.000 0.320 7 F C 0.870 176.881 175.800 0.351 0.000 1.076 7 F CA -0.934 57.230 58.000 0.272 0.000 0.928 7 F CB 1.178 40.326 39.000 0.246 0.000 1.189 7 F HN -0.328 nan 8.300 nan 0.000 0.465 8 S N 1.326 117.378 115.700 0.586 0.000 2.576 8 S HA 0.079 4.550 4.470 0.000 0.000 0.276 8 S C 0.885 175.780 174.600 0.493 0.000 1.339 8 S CA -0.475 58.007 58.200 0.470 0.000 1.039 8 S CB 1.025 64.415 63.200 0.316 0.000 0.902 8 S HN 0.691 nan 8.310 nan 0.000 0.516 9 Q N 0.584 120.525 119.800 0.235 0.000 2.250 9 Q HA 0.120 4.460 4.340 0.000 0.000 0.200 9 Q C -0.338 175.806 176.000 0.241 0.000 0.941 9 Q CA 0.654 56.550 55.803 0.154 0.000 0.872 9 Q CB 0.233 28.886 28.738 -0.142 0.000 0.965 9 Q HN 0.437 nan 8.270 nan 0.000 0.480 10 V N 1.376 121.374 119.914 0.141 0.000 2.623 10 V HA 0.220 4.341 4.120 0.000 0.000 0.304 10 V C -0.838 175.249 176.094 -0.012 0.000 1.054 10 V CA -0.871 61.468 62.300 0.065 0.000 0.882 10 V CB 1.861 33.690 31.823 0.009 0.000 1.002 10 V HN 0.108 nan 8.190 nan 0.000 0.424 11 Q N 2.456 122.183 119.800 -0.121 0.000 2.222 11 Q HA 0.778 5.118 4.340 0.000 0.000 0.252 11 Q C -0.595 175.334 176.000 -0.117 0.000 0.926 11 Q CA -0.685 55.015 55.803 -0.172 0.000 0.899 11 Q CB 2.647 31.176 28.738 -0.348 0.000 1.250 11 Q HN 0.773 nan 8.270 nan 0.000 0.441 12 V N -0.913 118.946 119.914 -0.091 0.000 2.914 12 V HA 0.801 4.921 4.120 0.000 0.000 0.314 12 V C -0.853 175.189 176.094 -0.086 0.000 1.084 12 V CA -1.041 61.212 62.300 -0.080 0.000 0.963 12 V CB 2.157 33.948 31.823 -0.053 0.000 1.025 12 V HN 0.831 nan 8.190 nan 0.000 0.432 13 R N 0.962 121.398 120.500 -0.108 0.000 2.698 13 R HA 0.797 5.137 4.340 0.000 0.000 0.275 13 R C -0.310 175.911 176.300 -0.130 0.000 1.001 13 R CA 0.138 56.153 56.100 -0.142 0.000 0.896 13 R CB 2.293 32.430 30.300 -0.273 0.000 1.218 13 R HN 1.278 nan 8.270 nan 0.000 0.462 14 G N 2.054 110.789 108.800 -0.108 0.000 3.086 14 G HA2 0.553 4.513 3.960 0.000 0.000 0.282 14 G HA3 0.553 4.513 3.960 0.000 0.000 0.282 14 G C -2.631 172.226 174.900 -0.072 0.000 1.343 14 G CA -1.119 43.934 45.100 -0.079 0.000 0.895 14 G HN 0.442 nan 8.290 nan 0.000 0.557 15 P HA 0.369 nan 4.420 nan 0.000 0.265 15 P C 0.175 177.524 177.300 0.080 0.000 1.187 15 P CA 0.068 63.171 63.100 0.004 0.000 0.766 15 P CB 0.524 32.229 31.700 0.007 0.000 0.820 16 A N 2.382 125.294 122.820 0.154 0.000 2.567 16 A HA -0.001 4.320 4.320 0.000 0.000 0.240 16 A C 0.486 178.144 177.584 0.125 0.000 1.053 16 A CA 0.227 52.418 52.037 0.258 0.000 0.755 16 A CB -0.350 18.792 19.000 0.238 0.000 0.978 16 A HN 0.521 nan 8.150 nan 0.000 0.507 17 D N 2.705 123.168 120.400 0.106 0.000 2.339 17 D HA 0.252 4.892 4.640 0.000 0.000 0.241 17 D C 0.803 177.114 176.300 0.019 0.000 1.183 17 D CA -0.071 53.958 54.000 0.047 0.000 0.859 17 D CB 0.674 41.496 40.800 0.036 0.000 1.067 17 D HN 0.497 nan 8.370 nan 0.000 0.484 18 L N 2.952 124.184 121.223 0.015 0.000 2.558 18 L HA 0.213 4.553 4.340 0.000 0.000 0.225 18 L C 1.442 178.310 176.870 -0.003 0.000 1.128 18 L CA 0.209 55.053 54.840 0.005 0.000 0.868 18 L CB -0.666 41.398 42.059 0.008 0.000 1.006 18 L HN 0.603 nan 8.230 nan 0.000 0.454 19 G N 0.294 109.090 108.800 -0.007 0.000 2.757 19 G HA2 -0.187 3.773 3.960 0.000 0.000 0.638 19 G HA3 -0.187 3.773 3.960 0.000 0.000 0.638 19 G C -0.422 174.467 174.900 -0.019 0.000 1.344 19 G CA -0.877 44.213 45.100 -0.017 0.000 0.855 19 G HN -0.120 nan 8.290 nan 0.000 0.537 20 M N 0.438 120.020 119.600 -0.030 0.000 2.250 20 M HA 0.347 4.827 4.480 0.000 0.000 0.344 20 M C 1.694 177.973 176.300 -0.035 0.000 1.150 20 M CA 0.174 55.453 55.300 -0.034 0.000 1.147 20 M CB 0.453 33.025 32.600 -0.046 0.000 1.498 20 M HN 0.682 nan 8.290 nan 0.000 0.461 21 T N 0.508 115.045 114.554 -0.030 0.000 2.837 21 T HA -0.007 4.344 4.350 0.000 0.000 0.248 21 T C 0.736 175.412 174.700 -0.039 0.000 1.033 21 T CA 0.383 62.467 62.100 -0.026 0.000 1.150 21 T CB 0.178 69.036 68.868 -0.017 0.000 0.865 21 T HN 0.615 nan 8.240 nan 0.000 0.425 22 E N 1.033 121.208 120.200 -0.042 0.000 3.439 22 E HA -0.218 4.132 4.350 0.000 0.000 0.385 22 E C 0.192 176.765 176.600 -0.046 0.000 1.557 22 E CA 1.707 58.077 56.400 -0.049 0.000 1.684 22 E CB -1.209 28.451 29.700 -0.068 0.000 1.677 22 E HN 0.380 nan 8.360 nan 0.000 0.455 23 D N 0.922 121.286 120.400 -0.060 0.000 2.358 23 D HA 0.194 4.834 4.640 0.000 0.000 0.224 23 D C -0.194 176.074 176.300 -0.054 0.000 1.123 23 D CA 0.065 54.034 54.000 -0.052 0.000 0.833 23 D CB 0.192 40.956 40.800 -0.059 0.000 0.946 23 D HN -0.049 nan 8.370 nan 0.000 0.505 24 V N 1.876 121.756 119.914 -0.057 0.000 2.637 24 V HA -0.025 4.095 4.120 0.000 0.000 0.296 24 V C 0.911 177.027 176.094 0.036 0.000 1.046 24 V CA -0.593 61.679 62.300 -0.047 0.000 1.066 24 V CB 0.895 32.681 31.823 -0.060 0.000 0.968 24 V HN 0.088 nan 8.190 nan 0.000 0.483 25 N N 4.500 123.265 118.700 0.109 0.000 2.406 25 N HA 0.100 4.840 4.740 0.000 0.000 0.269 25 N C 0.831 176.426 175.510 0.142 0.000 1.210 25 N CA 0.213 53.338 53.050 0.125 0.000 0.966 25 N CB 0.397 38.967 38.487 0.138 0.000 1.293 25 N HN 0.660 nan 8.380 nan 0.000 0.491 26 L N 2.347 123.611 121.223 0.069 0.000 2.265 26 L HA -0.136 4.204 4.340 0.000 0.000 0.215 26 L C 2.141 179.012 176.870 0.002 0.000 1.117 26 L CA 0.942 55.809 54.840 0.045 0.000 0.782 26 L CB -0.421 41.651 42.059 0.021 0.000 0.914 26 L HN 0.543 nan 8.230 nan 0.000 0.441 27 A N 0.293 123.106 122.820 -0.012 0.000 2.024 27 A HA -0.183 4.137 4.320 0.000 0.000 0.220 27 A C 1.837 179.357 177.584 -0.106 0.000 1.164 27 A CA 1.631 53.641 52.037 -0.046 0.000 0.643 27 A CB -0.397 18.581 19.000 -0.037 0.000 0.806 27 A HN 0.437 nan 8.150 nan 0.000 0.451 28 N N -0.373 118.223 118.700 -0.173 0.000 2.398 28 N HA 0.046 4.786 4.740 0.000 0.000 0.188 28 N C 0.199 175.431 175.510 -0.464 0.000 1.122 28 N CA 0.201 52.994 53.050 -0.429 0.000 0.866 28 N CB 0.052 38.053 38.487 -0.811 0.000 0.970 28 N HN 0.454 nan 8.380 nan 0.000 0.462 29 R N 0.901 121.289 120.500 -0.186 0.000 2.357 29 R HA 0.194 4.534 4.340 0.000 0.000 0.296 29 R C 0.790 177.044 176.300 -0.077 0.000 1.052 29 R CA -0.224 55.826 56.100 -0.084 0.000 0.988 29 R CB 1.000 31.313 30.300 0.021 0.000 1.025 29 R HN 0.114 nan 8.270 nan 0.000 0.469 30 S N 1.425 117.086 115.700 -0.065 0.000 2.617 30 S HA 0.205 4.675 4.470 0.000 0.000 0.255 30 S C 0.747 175.329 174.600 -0.031 0.000 1.318 30 S CA -0.472 57.700 58.200 -0.048 0.000 0.978 30 S CB 0.802 63.979 63.200 -0.039 0.000 0.961 30 S HN 0.650 nan 8.310 nan 0.000 0.582 31 G N -0.656 108.128 108.800 -0.025 0.000 2.621 31 G HA2 0.472 4.433 3.960 0.000 0.000 0.271 31 G HA3 0.472 4.433 3.960 0.000 0.000 0.271 31 G C 0.139 175.024 174.900 -0.026 0.000 1.236 31 G CA -0.420 44.669 45.100 -0.017 0.000 0.958 31 G HN 1.508 nan 8.290 nan 0.000 0.512 32 V N -0.901 118.998 119.914 -0.025 0.000 2.811 32 V HA 0.662 4.782 4.120 0.000 0.000 0.302 32 V C 1.090 177.142 176.094 -0.070 0.000 1.063 32 V CA -0.196 62.067 62.300 -0.062 0.000 1.088 32 V CB 0.482 32.266 31.823 -0.066 0.000 0.982 32 V HN 0.933 nan 8.190 nan 0.000 0.485 33 G N 3.212 111.940 108.800 -0.119 0.000 2.508 33 G HA2 0.565 4.525 3.960 0.000 0.000 0.278 33 G HA3 0.565 4.525 3.960 0.000 0.000 0.278 33 G C -2.189 172.635 174.900 -0.127 0.000 1.389 33 G CA -0.954 44.086 45.100 -0.100 0.000 1.050 33 G HN 0.820 nan 8.290 nan 0.000 0.522 34 P HA 0.300 nan 4.420 nan 0.000 0.275 34 P C -1.249 175.968 177.300 -0.138 0.000 1.266 34 P CA -0.248 62.843 63.100 -0.015 0.000 0.793 34 P CB 0.676 32.389 31.700 0.021 0.000 1.074 35 F N -0.621 119.321 119.950 -0.015 0.000 2.444 35 F HA 0.308 4.835 4.527 0.000 0.000 0.342 35 F C 0.938 176.722 175.800 -0.026 0.000 1.121 35 F CA -0.260 57.725 58.000 -0.025 0.000 0.997 35 F CB 1.663 40.642 39.000 -0.035 0.000 1.130 35 F HN 0.083 nan 8.300 nan 0.000 0.454 36 S N 2.320 118.085 115.700 0.108 0.000 2.461 36 S HA 0.206 4.676 4.470 0.000 0.000 0.322 36 S C 0.875 175.495 174.600 0.032 0.000 1.063 36 S CA -0.510 57.729 58.200 0.064 0.000 1.120 36 S CB 0.789 64.013 63.200 0.039 0.000 0.968 36 S HN 0.741 nan 8.310 nan 0.000 0.467 37 T N 5.435 119.988 114.554 -0.001 0.000 2.833 37 T HA -0.114 4.236 4.350 0.000 0.000 0.269 37 T C 1.731 176.333 174.700 -0.164 0.000 1.054 37 T CA 1.490 63.507 62.100 -0.139 0.000 1.135 37 T CB -0.320 68.483 68.868 -0.108 0.000 0.869 37 T HN 0.588 nan 8.240 nan 0.000 0.466 38 L N 0.805 122.063 121.223 0.058 0.000 1.989 38 L HA -0.036 4.304 4.340 0.000 0.000 0.211 38 L C 2.103 179.104 176.870 0.218 0.000 1.071 38 L CA 1.576 56.549 54.840 0.221 0.000 0.749 38 L CB -0.742 41.416 42.059 0.164 0.000 0.890 38 L HN 0.112 nan 8.230 nan 0.000 0.431 39 L N 0.254 121.554 121.223 0.128 0.000 2.042 39 L HA -0.111 4.229 4.340 0.000 0.000 0.210 39 L C 2.486 179.451 176.870 0.158 0.000 1.076 39 L CA 2.031 56.960 54.840 0.149 0.000 0.749 39 L CB -1.851 40.261 42.059 0.090 0.000 0.893 39 L HN 0.443 nan 8.230 nan 0.000 0.432 40 G N -2.432 106.377 108.800 0.015 0.000 2.535 40 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 40 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 40 G C 1.311 176.171 174.900 -0.067 0.000 1.122 40 G CA 0.324 45.381 45.100 -0.072 0.000 0.769 40 G HN 0.489 nan 8.290 nan 0.000 0.549 41 W N -1.336 120.076 121.300 0.187 0.000 2.465 41 W HA 0.227 4.887 4.660 0.000 0.000 0.268 41 W C 1.862 178.642 176.519 0.435 0.000 1.242 41 W CA -0.127 57.367 57.345 0.249 0.000 1.248 41 W CB -0.065 29.489 29.460 0.158 0.000 1.118 41 W HN 0.193 nan 8.180 nan 0.000 0.587 42 F N -1.364 118.830 119.950 0.407 0.000 2.581 42 F HA 0.440 4.967 4.527 0.000 0.000 0.278 42 F C 1.392 177.278 175.800 0.143 0.000 1.000 42 F CA 1.064 59.252 58.000 0.313 0.000 1.230 42 F CB -0.229 38.963 39.000 0.321 0.000 1.008 42 F HN -0.255 nan 8.300 nan 0.000 0.695 43 G N -0.378 108.551 108.800 0.216 0.000 3.183 43 G HA2 0.210 4.171 3.960 0.000 0.000 0.247 43 G HA3 0.210 4.171 3.960 0.000 0.000 0.247 43 G C -1.267 173.670 174.900 0.062 0.000 1.211 43 G CA -0.784 44.359 45.100 0.071 0.000 0.835 43 G HN -0.074 nan 8.290 nan 0.000 0.604 44 N N 0.494 119.218 118.700 0.040 0.000 2.513 44 N HA 0.352 5.092 4.740 0.000 0.000 0.268 44 N C 1.133 176.663 175.510 0.033 0.000 1.180 44 N CA 0.442 53.508 53.050 0.028 0.000 0.948 44 N CB 1.691 40.184 38.487 0.009 0.000 1.083 44 N HN 0.544 nan 8.380 nan 0.000 0.455 45 A N 2.293 125.142 122.820 0.048 0.000 2.016 45 A HA -0.088 4.233 4.320 0.000 0.000 0.217 45 A C 0.994 178.576 177.584 -0.003 0.000 1.162 45 A CA 0.593 52.673 52.037 0.072 0.000 0.662 45 A CB -0.199 18.886 19.000 0.140 0.000 0.812 45 A HN 0.759 nan 8.150 nan 0.000 0.450 46 Q N 0.607 120.344 119.800 -0.106 0.000 2.314 46 Q HA 0.374 4.714 4.340 0.000 0.000 0.258 46 Q C -1.226 174.570 176.000 -0.341 0.000 0.954 46 Q CA -0.249 55.247 55.803 -0.512 0.000 0.890 46 Q CB 0.414 28.899 28.738 -0.422 0.000 1.210 46 Q HN 0.254 nan 8.270 nan 0.000 0.410 47 L N 3.215 124.191 121.223 -0.411 0.000 2.334 47 L HA 0.626 4.966 4.340 0.000 0.000 0.276 47 L C 0.747 177.488 176.870 -0.215 0.000 1.014 47 L CA 0.725 55.429 54.840 -0.226 0.000 0.815 47 L CB 0.537 42.499 42.059 -0.161 0.000 1.268 47 L HN 1.010 nan 8.230 nan 0.000 0.428 48 G N 3.933 112.657 108.800 -0.127 0.000 2.877 48 G HA2 -0.151 3.809 3.960 0.000 0.000 0.279 48 G HA3 -0.151 3.809 3.960 0.000 0.000 0.279 48 G C -2.852 171.990 174.900 -0.097 0.000 1.431 48 G CA -0.893 44.151 45.100 -0.093 0.000 0.883 48 G HN 0.424 nan 8.290 nan 0.000 0.547 49 P HA 0.575 nan 4.420 nan 0.000 0.274 49 P C 0.104 177.395 177.300 -0.015 0.000 1.256 49 P CA -0.563 62.516 63.100 -0.035 0.000 0.795 49 P CB 0.732 32.422 31.700 -0.017 0.000 1.038 50 I N -0.184 120.385 120.570 -0.002 0.000 2.693 50 I HA 0.397 4.568 4.170 0.000 0.000 0.303 50 I C -1.028 175.119 176.117 0.051 0.000 1.025 50 I CA -1.377 59.940 61.300 0.029 0.000 1.086 50 I CB 1.510 39.527 38.000 0.029 0.000 1.268 50 I HN 0.198 nan 8.210 nan 0.000 0.440 51 Y N 6.588 126.854 120.300 -0.057 0.000 2.327 51 Y HA 0.292 4.842 4.550 0.000 0.000 0.336 51 Y C -0.406 175.458 175.900 -0.060 0.000 1.035 51 Y CA -0.312 57.748 58.100 -0.067 0.000 1.165 51 Y CB 0.870 39.271 38.460 -0.099 0.000 1.181 51 Y HN 0.461 nan 8.280 nan 0.000 0.494 52 L N 3.987 124.924 121.223 -0.476 0.000 2.415 52 L HA 0.563 4.903 4.340 0.000 0.000 0.194 52 L C 1.107 177.785 176.870 -0.320 0.000 1.256 52 L CA 0.987 55.656 54.840 -0.285 0.000 1.974 52 L CB -1.556 40.358 42.059 -0.242 0.000 1.753 52 L HN 0.905 nan 8.230 nan 0.000 0.948 53 G N -0.865 107.714 108.800 -0.368 0.000 2.758 53 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 53 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 53 G C 0.668 175.540 174.900 -0.046 0.000 1.389 53 G CA 0.436 45.426 45.100 -0.182 0.000 0.845 53 G HN 0.675 nan 8.290 nan 0.000 0.572 54 S N -0.114 115.582 115.700 -0.006 0.000 2.371 54 S HA 0.033 4.503 4.470 0.000 0.000 0.224 54 S C 2.443 177.066 174.600 0.038 0.000 1.029 54 S CA 1.429 59.634 58.200 0.009 0.000 0.978 54 S CB -0.195 63.010 63.200 0.008 0.000 0.833 54 S HN 0.917 nan 8.310 nan 0.000 0.466 55 L N 1.561 122.813 121.223 0.048 0.000 2.042 55 L HA -0.078 4.262 4.340 0.000 0.000 0.210 55 L C 2.794 179.705 176.870 0.069 0.000 1.076 55 L CA 1.805 56.680 54.840 0.058 0.000 0.749 55 L CB -1.379 40.699 42.059 0.033 0.000 0.893 55 L HN 0.584 nan 8.230 nan 0.000 0.432 56 G N -1.059 107.772 108.800 0.051 0.000 2.418 56 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 56 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 56 G C 1.566 176.539 174.900 0.122 0.000 1.158 56 G CA 0.899 46.041 45.100 0.070 0.000 0.771 56 G HN 0.283 nan 8.290 nan 0.000 0.545 57 V N 0.695 120.659 119.914 0.084 0.000 2.358 57 V HA -0.113 4.007 4.120 0.000 0.000 0.246 57 V C 2.656 178.844 176.094 0.157 0.000 1.047 57 V CA 1.557 63.915 62.300 0.096 0.000 1.035 57 V CB -0.453 31.393 31.823 0.039 0.000 0.658 57 V HN 0.362 nan 8.190 nan 0.000 0.452 58 L N 0.510 121.821 121.223 0.148 0.000 2.012 58 L HA -0.165 4.175 4.340 0.000 0.000 0.210 58 L C 2.525 179.541 176.870 0.243 0.000 1.073 58 L CA 2.431 57.394 54.840 0.204 0.000 0.748 58 L CB -0.780 41.376 42.059 0.162 0.000 0.891 58 L HN 0.322 nan 8.230 nan 0.000 0.431 59 S N -0.367 115.463 115.700 0.218 0.000 2.368 59 S HA -0.182 4.289 4.470 0.000 0.000 0.225 59 S C 1.828 176.532 174.600 0.172 0.000 1.030 59 S CA 1.582 59.922 58.200 0.232 0.000 0.999 59 S CB -0.706 62.736 63.200 0.403 0.000 0.844 59 S HN 0.487 nan 8.310 nan 0.000 0.459 60 L N 1.006 122.344 121.223 0.191 0.000 2.056 60 L HA 0.078 4.418 4.340 0.000 0.000 0.207 60 L C 1.985 178.904 176.870 0.082 0.000 1.078 60 L CA 1.527 56.432 54.840 0.108 0.000 0.749 60 L CB -0.768 41.367 42.059 0.126 0.000 0.901 60 L HN 0.281 nan 8.230 nan 0.000 0.433 61 F N -0.479 119.483 119.950 0.021 0.000 2.102 61 F HA -0.204 4.323 4.527 0.000 0.000 0.298 61 F C 2.725 178.492 175.800 -0.055 0.000 1.105 61 F CA 1.867 59.867 58.000 -0.001 0.000 1.239 61 F CB -0.856 38.159 39.000 0.025 0.000 0.991 61 F HN 0.181 nan 8.300 nan 0.000 0.474 62 S N -0.058 115.580 115.700 -0.105 0.000 2.382 62 S HA -0.091 4.379 4.470 0.000 0.000 0.228 62 S C 2.321 176.804 174.600 -0.195 0.000 1.027 62 S CA 1.377 59.465 58.200 -0.186 0.000 0.991 62 S CB -1.219 62.057 63.200 0.127 0.000 0.823 62 S HN 0.601 nan 8.310 nan 0.000 0.469 63 G N 1.276 110.004 108.800 -0.119 0.000 2.402 63 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 63 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 63 G C 1.412 176.257 174.900 -0.091 0.000 1.162 63 G CA 0.706 45.757 45.100 -0.083 0.000 0.777 63 G HN 0.505 nan 8.290 nan 0.000 0.539 64 L N -0.040 121.022 121.223 -0.268 0.000 2.046 64 L HA -0.062 4.279 4.340 0.000 0.000 0.208 64 L C 3.056 179.601 176.870 -0.541 0.000 1.077 64 L CA 0.658 55.211 54.840 -0.479 0.000 0.747 64 L CB -0.317 41.521 42.059 -0.369 0.000 0.896 64 L HN 0.129 nan 8.230 nan 0.000 0.432 65 M N -1.210 118.044 119.600 -0.577 0.000 2.149 65 M HA -0.252 4.228 4.480 0.000 0.000 0.261 65 M C 2.093 178.175 176.300 -0.362 0.000 1.064 65 M CA 1.704 56.569 55.300 -0.724 0.000 1.102 65 M CB -1.276 30.238 32.600 -1.809 0.000 1.369 65 M HN 0.456 nan 8.290 nan 0.000 0.408 66 W N 0.555 121.648 121.300 -0.346 0.000 2.354 66 W HA -0.277 4.383 4.660 0.000 0.000 0.315 66 W C 2.234 178.642 176.519 -0.185 0.000 1.206 66 W CA 1.541 58.800 57.345 -0.144 0.000 1.290 66 W CB -0.954 28.418 29.460 -0.147 0.000 1.152 66 W HN 0.178 nan 8.180 nan 0.000 0.489 67 F N -0.049 119.582 119.950 -0.531 0.000 2.134 67 F HA -0.134 4.393 4.527 0.000 0.000 0.299 67 F C 2.133 177.631 175.800 -0.504 0.000 1.097 67 F CA 2.054 59.584 58.000 -0.784 0.000 1.264 67 F CB -0.987 37.623 39.000 -0.651 0.000 1.001 67 F HN -0.101 nan 8.300 nan 0.000 0.479 68 F N -0.722 119.094 119.950 -0.224 0.000 2.259 68 F HA -0.168 4.359 4.527 0.000 0.000 0.298 68 F C 2.378 178.057 175.800 -0.203 0.000 1.088 68 F CA 1.042 58.913 58.000 -0.216 0.000 1.358 68 F CB -0.843 38.099 39.000 -0.097 0.000 1.040 68 F HN -0.178 nan 8.300 nan 0.000 0.505 69 T N 1.091 115.637 114.554 -0.014 0.000 2.684 69 T HA -0.200 4.150 4.350 0.000 0.000 0.267 69 T C 1.907 176.551 174.700 -0.093 0.000 1.036 69 T CA 1.508 63.609 62.100 0.002 0.000 1.148 69 T CB -0.428 68.475 68.868 0.058 0.000 0.863 69 T HN 0.182 nan 8.240 nan 0.000 0.436 70 I N 0.985 121.328 120.570 -0.379 0.000 2.252 70 I HA -0.061 4.109 4.170 0.000 0.000 0.245 70 I C 2.912 178.677 176.117 -0.587 0.000 1.102 70 I CA 1.267 62.248 61.300 -0.532 0.000 1.385 70 I CB -0.705 36.744 38.000 -0.918 0.000 1.064 70 I HN 0.298 nan 8.210 nan 0.000 0.414 71 G N 0.915 109.402 108.800 -0.522 0.000 2.408 71 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 71 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 71 G C 1.688 176.700 174.900 0.186 0.000 1.150 71 G CA 0.571 45.530 45.100 -0.235 0.000 0.776 71 G HN 0.289 nan 8.290 nan 0.000 0.542 72 I N -0.370 120.310 120.570 0.184 0.000 2.179 72 I HA -0.077 4.093 4.170 0.000 0.000 0.242 72 I C 2.381 178.669 176.117 0.285 0.000 1.088 72 I CA 1.108 62.578 61.300 0.283 0.000 1.357 72 I CB -0.225 37.916 38.000 0.235 0.000 1.051 72 I HN 0.445 nan 8.210 nan 0.000 0.409 73 W N 0.253 121.611 121.300 0.096 0.000 2.342 73 W HA -0.313 4.347 4.660 0.000 0.000 0.297 73 W C 2.033 178.678 176.519 0.211 0.000 1.213 73 W CA 1.293 58.731 57.345 0.155 0.000 1.251 73 W CB -0.362 29.204 29.460 0.177 0.000 1.136 73 W HN 0.146 nan 8.180 nan 0.000 0.526 74 F N -0.534 119.325 119.950 -0.151 0.000 2.113 74 F HA -0.114 4.413 4.527 0.000 0.000 0.297 74 F C 2.124 177.425 175.800 -0.831 0.000 1.103 74 F CA 1.057 58.689 58.000 -0.613 0.000 1.248 74 F CB -1.711 37.072 39.000 -0.361 0.000 0.999 74 F HN -0.106 nan 8.300 nan 0.000 0.475 75 W N -1.065 120.115 121.300 -0.199 0.000 2.335 75 W HA -0.281 4.379 4.660 0.000 0.000 0.311 75 W C 2.657 178.551 176.519 -1.042 0.000 1.213 75 W CA 1.884 58.960 57.345 -0.448 0.000 1.274 75 W CB -1.202 28.061 29.460 -0.328 0.000 1.148 75 W HN 0.077 nan 8.180 nan 0.000 0.498 76 Y N 1.247 120.871 120.300 -1.128 0.000 2.114 76 Y HA -0.353 4.197 4.550 0.000 0.000 0.282 76 Y C 2.386 177.711 175.900 -0.958 0.000 1.165 76 Y CA 2.348 59.642 58.100 -1.344 0.000 1.148 76 Y CB -0.790 37.189 38.460 -0.802 0.000 0.972 76 Y HN 0.033 nan 8.280 nan 0.000 0.504 77 Q N -0.542 118.671 119.800 -0.977 0.000 2.226 77 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 77 Q C 2.125 177.784 176.000 -0.569 0.000 0.975 77 Q CA 1.048 56.361 55.803 -0.816 0.000 0.866 77 Q CB -0.254 28.070 28.738 -0.691 0.000 0.915 77 Q HN 0.611 nan 8.270 nan 0.000 0.440 78 A N 0.108 122.530 122.820 -0.665 0.000 2.238 78 A HA 0.260 4.580 4.320 0.000 0.000 0.208 78 A C 1.385 178.827 177.584 -0.236 0.000 1.177 78 A CA 0.649 52.515 52.037 -0.285 0.000 0.804 78 A CB -0.357 18.514 19.000 -0.214 0.000 0.823 78 A HN 0.420 nan 8.150 nan 0.000 0.482 79 G N -2.022 106.500 108.800 -0.464 0.000 2.283 79 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 79 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 79 G C 0.298 175.173 174.900 -0.042 0.000 1.029 79 G CA 0.311 45.214 45.100 -0.328 0.000 0.840 79 G HN 1.181 nan 8.290 nan 0.000 0.505 80 W N -2.610 118.752 121.300 0.104 0.000 3.520 80 W HA -0.202 4.458 4.660 0.000 0.000 0.305 80 W C 0.603 177.281 176.519 0.264 0.000 1.150 80 W CA 0.223 57.699 57.345 0.219 0.000 0.656 80 W CB -2.004 27.491 29.460 0.059 0.000 2.198 80 W HN 0.608 nan 8.180 nan 0.000 1.417 81 N N 1.077 119.985 118.700 0.347 0.000 2.439 81 N HA 0.213 4.953 4.740 0.000 0.000 0.249 81 N C -1.089 174.616 175.510 0.325 0.000 1.003 81 N CA -1.942 51.276 53.050 0.281 0.000 0.942 81 N CB 1.486 40.063 38.487 0.150 0.000 1.115 81 N HN -0.248 nan 8.380 nan 0.000 0.505 82 P HA -0.120 nan 4.420 nan 0.000 0.216 82 P C 0.803 178.230 177.300 0.211 0.000 1.153 82 P CA 1.383 64.711 63.100 0.380 0.000 0.858 82 P CB 0.271 32.177 31.700 0.344 0.000 0.789 83 A N -0.823 122.089 122.820 0.153 0.000 1.930 83 A HA -0.123 4.197 4.320 0.000 0.000 0.217 83 A C 2.309 179.928 177.584 0.059 0.000 1.175 83 A CA 1.639 53.730 52.037 0.090 0.000 0.627 83 A CB -1.579 17.459 19.000 0.064 0.000 0.815 83 A HN 0.053 nan 8.150 nan 0.000 0.443 84 V N -1.351 118.607 119.914 0.074 0.000 2.453 84 V HA -0.180 3.940 4.120 0.000 0.000 0.247 84 V C 2.204 178.362 176.094 0.107 0.000 1.048 84 V CA 1.753 64.084 62.300 0.051 0.000 1.049 84 V CB -0.941 30.915 31.823 0.055 0.000 0.672 84 V HN 0.608 nan 8.190 nan 0.000 0.457 85 F N 0.590 120.488 119.950 -0.085 0.000 2.095 85 F HA -0.214 4.314 4.527 0.000 0.000 0.298 85 F C 2.037 177.788 175.800 -0.082 0.000 1.104 85 F CA 1.831 59.711 58.000 -0.201 0.000 1.232 85 F CB -0.151 38.328 39.000 -0.869 0.000 0.987 85 F HN 0.024 nan 8.300 nan 0.000 0.475 86 L N -0.446 120.765 121.223 -0.020 0.000 2.109 86 L HA -0.134 4.206 4.340 0.000 0.000 0.207 86 L C 2.666 179.411 176.870 -0.209 0.000 1.086 86 L CA 1.229 55.996 54.840 -0.122 0.000 0.760 86 L CB -0.758 41.297 42.059 -0.007 0.000 0.910 86 L HN 0.095 nan 8.230 nan 0.000 0.437 87 R N 0.482 120.891 120.500 -0.152 0.000 2.083 87 R HA -0.178 4.162 4.340 0.000 0.000 0.237 87 R C 0.791 176.927 176.300 -0.273 0.000 1.137 87 R CA 1.963 57.955 56.100 -0.181 0.000 0.951 87 R CB 0.044 30.257 30.300 -0.144 0.000 0.851 87 R HN 0.283 nan 8.270 nan 0.000 0.434 88 D N 0.072 120.232 120.400 -0.399 0.000 2.402 88 D HA -0.001 4.640 4.640 0.000 0.000 0.216 88 D C 1.252 176.939 176.300 -1.021 0.000 1.128 88 D CA -0.136 53.457 54.000 -0.680 0.000 0.833 88 D CB 0.412 40.639 40.800 -0.955 0.000 0.971 88 D HN 0.093 nan 8.370 nan 0.000 0.503 89 L N 0.281 121.102 121.223 -0.670 0.000 2.010 89 L HA -0.223 4.117 4.340 0.000 0.000 0.219 89 L C 1.450 178.118 176.870 -0.337 0.000 1.077 89 L CA 1.787 56.312 54.840 -0.524 0.000 0.773 89 L CB -0.493 41.258 42.059 -0.514 0.000 0.892 89 L HN -0.003 nan 8.230 nan 0.000 0.436 90 F N -1.826 117.770 119.950 -0.588 0.000 2.802 90 F HA 0.018 4.545 4.527 0.000 0.000 0.300 90 F C 1.826 177.007 175.800 -1.032 0.000 1.168 90 F CA 0.205 57.641 58.000 -0.940 0.000 1.433 90 F CB -1.003 37.038 39.000 -1.597 0.000 1.115 90 F HN 0.082 nan 8.300 nan 0.000 0.582 91 F N -2.078 117.539 119.950 -0.555 0.000 2.678 91 F HA 0.160 4.687 4.527 0.000 0.000 0.291 91 F C 0.839 176.385 175.800 -0.423 0.000 1.123 91 F CA -0.404 57.372 58.000 -0.373 0.000 1.395 91 F CB -0.340 38.416 39.000 -0.407 0.000 1.121 91 F HN -0.363 nan 8.300 nan 0.000 0.592 92 F N 0.554 120.287 119.950 -0.362 0.000 2.539 92 F HA 0.334 4.861 4.527 0.000 0.000 0.340 92 F C 0.730 176.251 175.800 -0.466 0.000 1.185 92 F CA -0.428 57.154 58.000 -0.696 0.000 1.333 92 F CB 0.261 38.221 39.000 -1.733 0.000 1.152 92 F HN -0.336 nan 8.300 nan 0.000 0.602 93 S N 1.984 117.811 115.700 0.211 0.000 2.592 93 S HA 0.493 4.963 4.470 0.000 0.000 0.275 93 S C -1.798 173.263 174.600 0.769 0.000 1.169 93 S CA -0.730 57.781 58.200 0.519 0.000 0.958 93 S CB 0.770 64.184 63.200 0.358 0.000 1.095 93 S HN 0.564 nan 8.310 nan 0.000 0.471 94 L N 4.939 126.621 121.223 0.765 0.000 2.260 94 L HA 0.626 4.967 4.340 0.000 0.000 0.289 94 L C -0.320 176.762 176.870 0.354 0.000 1.057 94 L CA 0.362 55.437 54.840 0.392 0.000 0.811 94 L CB 0.711 42.961 42.059 0.318 0.000 1.184 94 L HN 0.624 nan 8.230 nan 0.000 0.429 95 E N 6.716 127.002 120.200 0.144 0.000 2.202 95 E HA 0.495 4.845 4.350 0.000 0.000 0.272 95 E C -2.506 173.922 176.600 -0.286 0.000 0.951 95 E CA -1.908 54.487 56.400 -0.009 0.000 0.813 95 E CB 1.255 30.983 29.700 0.047 0.000 1.151 95 E HN 0.440 nan 8.360 nan 0.000 0.398 96 P HA 0.204 nan 4.420 nan 0.000 0.274 96 P C -2.531 174.531 177.300 -0.397 0.000 1.256 96 P CA -1.412 61.008 63.100 -1.133 0.000 0.795 96 P CB -0.594 30.236 31.700 -1.451 0.000 1.038 97 P HA 0.026 nan 4.420 nan 0.000 0.269 97 P C -0.127 177.202 177.300 0.048 0.000 1.217 97 P CA 0.316 63.395 63.100 -0.035 0.000 0.783 97 P CB -0.013 31.715 31.700 0.047 0.000 0.898 98 A N 4.343 127.274 122.820 0.184 0.000 2.448 98 A HA 0.183 4.503 4.320 0.000 0.000 0.239 98 A C -1.228 176.428 177.584 0.121 0.000 1.080 98 A CA -0.603 51.525 52.037 0.151 0.000 0.779 98 A CB -1.174 17.931 19.000 0.175 0.000 1.026 98 A HN 0.434 nan 8.150 nan 0.000 0.499 99 P HA -0.148 nan 4.420 nan 0.000 0.218 99 P C 0.702 177.977 177.300 -0.042 0.000 1.146 99 P CA 1.570 64.663 63.100 -0.011 0.000 0.813 99 P CB 0.107 31.788 31.700 -0.031 0.000 0.778 100 E N -1.749 118.396 120.200 -0.092 0.000 2.204 100 E HA -0.170 4.180 4.350 0.000 0.000 0.194 100 E C 1.328 177.768 176.600 -0.268 0.000 0.989 100 E CA 1.015 57.286 56.400 -0.215 0.000 0.824 100 E CB -0.889 28.615 29.700 -0.326 0.000 0.756 100 E HN 0.464 nan 8.360 nan 0.000 0.477 101 Y N 0.239 120.529 120.300 -0.017 0.000 2.583 101 Y HA 0.084 4.634 4.550 0.000 0.000 0.293 101 Y C 1.826 177.701 175.900 -0.042 0.000 1.157 101 Y CA 0.237 58.333 58.100 -0.007 0.000 1.315 101 Y CB -0.254 38.223 38.460 0.029 0.000 1.021 101 Y HN 0.110 nan 8.280 nan 0.000 0.536 102 G N 1.068 109.878 108.800 0.017 0.000 2.651 102 G HA2 -0.371 3.589 3.960 0.000 0.000 0.315 102 G HA3 -0.371 3.589 3.960 0.000 0.000 0.315 102 G C 0.602 175.364 174.900 -0.230 0.000 1.258 102 G CA 0.773 45.808 45.100 -0.109 0.000 1.002 102 G HN 0.294 nan 8.290 nan 0.000 0.551 103 L N 2.000 123.009 121.223 -0.356 0.000 2.653 103 L HA 0.342 4.682 4.340 0.000 0.000 0.231 103 L C 1.728 178.462 176.870 -0.227 0.000 1.153 103 L CA 0.510 54.965 54.840 -0.641 0.000 0.933 103 L CB -0.032 41.596 42.059 -0.718 0.000 1.175 103 L HN 0.645 nan 8.230 nan 0.000 0.473 104 S N -0.926 114.734 115.700 -0.066 0.000 2.603 104 S HA 0.217 4.687 4.470 0.000 0.000 0.268 104 S C 0.188 174.730 174.600 -0.097 0.000 1.317 104 S CA -0.333 57.850 58.200 -0.028 0.000 1.012 104 S CB 0.499 63.760 63.200 0.101 0.000 0.926 104 S HN 0.166 nan 8.310 nan 0.000 0.539 105 F N 0.590 120.648 119.950 0.180 0.000 2.713 105 F HA 0.435 4.962 4.527 0.000 0.000 0.294 105 F C 1.665 177.480 175.800 0.024 0.000 1.152 105 F CA -0.183 57.866 58.000 0.082 0.000 1.385 105 F CB -0.337 38.681 39.000 0.031 0.000 0.981 105 F HN 0.782 nan 8.300 nan 0.000 0.514 106 A N 0.004 122.909 122.820 0.142 0.000 2.308 106 A HA 0.598 4.918 4.320 0.000 0.000 0.217 106 A C 1.343 178.893 177.584 -0.056 0.000 1.216 106 A CA 0.111 52.210 52.037 0.104 0.000 0.864 106 A CB -0.388 18.720 19.000 0.181 0.000 0.902 106 A HN 0.186 nan 8.150 nan 0.000 0.499 107 A N 1.328 123.946 122.820 -0.336 0.000 2.462 107 A HA 0.533 4.853 4.320 0.000 0.000 0.243 107 A C -2.357 175.025 177.584 -0.336 0.000 1.076 107 A CA -1.008 50.533 52.037 -0.825 0.000 0.773 107 A CB -0.396 18.019 19.000 -0.975 0.000 1.010 107 A HN 0.236 nan 8.150 nan 0.000 0.493 108 P HA 0.061 nan 4.420 nan 0.000 0.267 108 P C 1.159 178.407 177.300 -0.087 0.000 1.200 108 P CA -0.339 62.707 63.100 -0.089 0.000 0.772 108 P CB 0.412 32.102 31.700 -0.017 0.000 0.855 109 L N 1.665 122.863 121.223 -0.043 0.000 2.010 109 L HA -0.277 4.063 4.340 0.000 0.000 0.219 109 L C 1.895 178.711 176.870 -0.092 0.000 1.077 109 L CA 2.070 56.882 54.840 -0.046 0.000 0.773 109 L CB -0.580 41.477 42.059 -0.005 0.000 0.892 109 L HN 0.509 nan 8.230 nan 0.000 0.436 110 K N -0.594 119.791 120.400 -0.026 0.000 2.486 110 K HA -0.073 4.247 4.320 0.000 0.000 0.194 110 K C 0.730 177.308 176.600 -0.038 0.000 1.033 110 K CA 0.560 56.859 56.287 0.020 0.000 1.004 110 K CB 0.153 32.783 32.500 0.217 0.000 0.798 110 K HN 0.308 nan 8.250 nan 0.000 0.495 111 E N -0.968 119.194 120.200 -0.063 0.000 2.995 111 E HA 0.135 4.485 4.350 0.000 0.000 0.203 111 E C 0.230 176.757 176.600 -0.121 0.000 0.980 111 E CA -0.174 56.201 56.400 -0.042 0.000 1.172 111 E CB 1.281 30.997 29.700 0.026 0.000 1.088 111 E HN 0.361 nan 8.360 nan 0.000 0.463 112 G N -0.437 108.276 108.800 -0.145 0.000 2.797 112 G HA2 -0.236 3.724 3.960 0.000 0.000 0.195 112 G HA3 -0.236 3.724 3.960 0.000 0.000 0.195 112 G C 1.165 176.052 174.900 -0.022 0.000 1.026 112 G CA -0.139 44.906 45.100 -0.091 0.000 0.759 112 G HN 0.401 nan 8.290 nan 0.000 0.475 113 G N 1.000 109.749 108.800 -0.084 0.000 2.476 113 G HA2 -0.075 3.885 3.960 0.000 0.000 0.218 113 G HA3 -0.075 3.885 3.960 0.000 0.000 0.218 113 G C 1.724 176.617 174.900 -0.012 0.000 1.164 113 G CA 1.692 46.767 45.100 -0.041 0.000 0.768 113 G HN 0.613 nan 8.290 nan 0.000 0.560 114 L N -0.714 120.476 121.223 -0.054 0.000 2.141 114 L HA 0.103 4.443 4.340 0.000 0.000 0.209 114 L C 2.304 179.184 176.870 0.017 0.000 1.094 114 L CA 0.908 55.720 54.840 -0.047 0.000 0.763 114 L CB -0.984 40.984 42.059 -0.152 0.000 0.908 114 L HN 0.547 nan 8.230 nan 0.000 0.437 115 W N -0.158 121.070 121.300 -0.121 0.000 2.355 115 W HA -0.227 4.433 4.660 0.000 0.000 0.309 115 W C 2.281 178.830 176.519 0.050 0.000 1.206 115 W CA 1.618 58.970 57.345 0.012 0.000 1.284 115 W CB -0.160 29.275 29.460 -0.041 0.000 1.145 115 W HN 0.072 nan 8.180 nan 0.000 0.502 116 L N 0.124 121.446 121.223 0.166 0.000 2.046 116 L HA -0.240 4.100 4.340 0.000 0.000 0.208 116 L C 2.411 179.200 176.870 -0.136 0.000 1.077 116 L CA 1.424 56.230 54.840 -0.057 0.000 0.747 116 L CB -0.811 41.271 42.059 0.039 0.000 0.896 116 L HN 0.042 nan 8.230 nan 0.000 0.432 117 I N -0.248 120.266 120.570 -0.094 0.000 2.142 117 I HA -0.301 3.870 4.170 0.000 0.000 0.240 117 I C 2.842 178.895 176.117 -0.107 0.000 1.078 117 I CA 1.227 62.436 61.300 -0.152 0.000 1.343 117 I CB -0.552 37.396 38.000 -0.087 0.000 1.046 117 I HN 0.199 nan 8.210 nan 0.000 0.405 118 A N 0.268 123.088 122.820 0.000 0.000 1.892 118 A HA -0.257 4.063 4.320 0.000 0.000 0.218 118 A C 2.481 180.130 177.584 0.109 0.000 1.188 118 A CA 2.565 54.657 52.037 0.093 0.000 0.631 118 A CB -0.900 18.010 19.000 -0.149 0.000 0.822 118 A HN 0.429 nan 8.150 nan 0.000 0.447 119 S N -1.358 114.246 115.700 -0.161 0.000 2.368 119 S HA -0.112 4.358 4.470 0.000 0.000 0.225 119 S C 1.639 176.220 174.600 -0.031 0.000 1.030 119 S CA 1.338 59.421 58.200 -0.195 0.000 0.999 119 S CB -0.519 62.248 63.200 -0.721 0.000 0.844 119 S HN 0.633 nan 8.310 nan 0.000 0.459 120 F N 1.915 121.744 119.950 -0.202 0.000 2.095 120 F HA -0.145 4.383 4.527 0.000 0.000 0.298 120 F C 1.690 177.479 175.800 -0.017 0.000 1.104 120 F CA 1.339 59.232 58.000 -0.178 0.000 1.232 120 F CB -0.472 38.312 39.000 -0.360 0.000 0.987 120 F HN 0.109 nan 8.300 nan 0.000 0.475 121 F N -0.013 119.962 119.950 0.041 0.000 2.171 121 F HA -0.223 4.304 4.527 0.000 0.000 0.300 121 F C 2.657 178.391 175.800 -0.110 0.000 1.090 121 F CA 1.623 59.599 58.000 -0.041 0.000 1.293 121 F CB -1.129 37.916 39.000 0.076 0.000 1.013 121 F HN 0.062 nan 8.300 nan 0.000 0.486 122 M N -1.264 118.359 119.600 0.039 0.000 2.117 122 M HA -0.249 4.231 4.480 0.000 0.000 0.262 122 M C 2.340 178.643 176.300 0.005 0.000 1.065 122 M CA 1.760 56.894 55.300 -0.277 0.000 1.114 122 M CB -0.463 31.817 32.600 -0.532 0.000 1.361 122 M HN 0.194 nan 8.290 nan 0.000 0.408 123 F N 0.150 120.120 119.950 0.034 0.000 2.095 123 F HA -0.240 4.288 4.527 0.000 0.000 0.298 123 F C 2.226 178.101 175.800 0.126 0.000 1.104 123 F CA 2.089 60.209 58.000 0.200 0.000 1.232 123 F CB -0.491 38.507 39.000 -0.003 0.000 0.987 123 F HN 0.093 nan 8.300 nan 0.000 0.475 124 V N 0.396 120.377 119.914 0.111 0.000 2.427 124 V HA -0.102 4.018 4.120 0.000 0.000 0.248 124 V C 2.244 178.378 176.094 0.066 0.000 1.051 124 V CA 1.762 64.100 62.300 0.064 0.000 1.048 124 V CB -1.156 30.645 31.823 -0.036 0.000 0.666 124 V HN 0.391 nan 8.190 nan 0.000 0.456 125 A N 0.129 122.953 122.820 0.006 0.000 1.877 125 A HA -0.110 4.210 4.320 0.000 0.000 0.216 125 A C 2.388 179.947 177.584 -0.042 0.000 1.186 125 A CA 2.458 54.483 52.037 -0.021 0.000 0.620 125 A CB -0.975 17.942 19.000 -0.138 0.000 0.822 125 A HN 0.528 nan 8.150 nan 0.000 0.443 126 V N -2.393 117.370 119.914 -0.251 0.000 2.307 126 V HA -0.261 3.859 4.120 0.000 0.000 0.245 126 V C 2.268 178.217 176.094 -0.242 0.000 1.045 126 V CA 1.757 63.795 62.300 -0.436 0.000 1.024 126 V CB -1.012 30.068 31.823 -1.238 0.000 0.651 126 V HN 0.788 nan 8.190 nan 0.000 0.449 127 W N 0.814 121.993 121.300 -0.202 0.000 2.388 127 W HA -0.173 4.487 4.660 0.000 0.000 0.294 127 W C 2.938 179.523 176.519 0.110 0.000 1.212 127 W CA 1.487 58.768 57.345 -0.108 0.000 1.271 127 W CB -0.397 28.875 29.460 -0.313 0.000 1.126 127 W HN 0.359 nan 8.180 nan 0.000 0.535 128 S N -1.072 114.808 115.700 0.299 0.000 2.402 128 S HA -0.232 4.238 4.470 0.000 0.000 0.229 128 S C 1.673 176.411 174.600 0.230 0.000 1.021 128 S CA 0.810 59.156 58.200 0.243 0.000 0.974 128 S CB -1.195 62.120 63.200 0.192 0.000 0.800 128 S HN 0.472 nan 8.310 nan 0.000 0.484 129 W N 0.912 122.278 121.300 0.109 0.000 2.388 129 W HA -0.089 4.571 4.660 0.000 0.000 0.294 129 W C 1.917 178.590 176.519 0.257 0.000 1.212 129 W CA 1.023 58.440 57.345 0.118 0.000 1.271 129 W CB -0.456 29.045 29.460 0.069 0.000 1.126 129 W HN 0.513 nan 8.180 nan 0.000 0.535 130 W N 1.515 123.003 121.300 0.313 0.000 2.358 130 W HA -0.091 4.569 4.660 0.000 0.000 0.303 130 W C 2.481 179.079 176.519 0.132 0.000 1.208 130 W CA 3.253 60.740 57.345 0.237 0.000 1.274 130 W CB -0.907 28.498 29.460 -0.092 0.000 1.138 130 W HN -0.115 nan 8.180 nan 0.000 0.515 131 G N 0.555 109.416 108.800 0.101 0.000 2.476 131 G HA2 -0.388 3.572 3.960 0.000 0.000 0.218 131 G HA3 -0.388 3.572 3.960 0.000 0.000 0.218 131 G C 1.625 176.358 174.900 -0.277 0.000 1.164 131 G CA 1.307 46.324 45.100 -0.137 0.000 0.768 131 G HN 0.362 nan 8.290 nan 0.000 0.560 132 R N 0.404 120.730 120.500 -0.289 0.000 2.105 132 R HA -0.118 4.222 4.340 0.000 0.000 0.239 132 R C 2.857 178.865 176.300 -0.487 0.000 1.135 132 R CA 2.185 58.027 56.100 -0.430 0.000 0.967 132 R CB -0.640 29.256 30.300 -0.675 0.000 0.861 132 R HN 0.496 nan 8.270 nan 0.000 0.442 133 T N -2.071 112.188 114.554 -0.492 0.000 2.821 133 T HA -0.203 4.147 4.350 0.000 0.000 0.267 133 T C 1.809 176.238 174.700 -0.451 0.000 1.046 133 T CA 1.170 63.016 62.100 -0.423 0.000 1.139 133 T CB -0.587 68.123 68.868 -0.265 0.000 0.871 133 T HN 0.407 nan 8.240 nan 0.000 0.454 134 Y N 1.865 121.758 120.300 -0.678 0.000 2.133 134 Y HA 0.144 4.694 4.550 0.000 0.000 0.287 134 Y C 2.204 177.827 175.900 -0.461 0.000 1.134 134 Y CA 1.133 58.838 58.100 -0.659 0.000 1.133 134 Y CB -0.363 37.596 38.460 -0.834 0.000 0.987 134 Y HN 0.125 nan 8.280 nan 0.000 0.502 135 L N -0.411 120.699 121.223 -0.188 0.000 2.093 135 L HA -0.203 4.137 4.340 0.000 0.000 0.208 135 L C 2.497 179.175 176.870 -0.321 0.000 1.085 135 L CA 0.897 55.624 54.840 -0.188 0.000 0.755 135 L CB -0.463 41.505 42.059 -0.153 0.000 0.904 135 L HN 0.123 nan 8.230 nan 0.000 0.435 136 R N 0.231 120.498 120.500 -0.388 0.000 2.092 136 R HA -0.057 4.283 4.340 0.000 0.000 0.231 136 R C 2.272 178.356 176.300 -0.359 0.000 1.119 136 R CA 1.389 57.239 56.100 -0.418 0.000 0.970 136 R CB -0.936 29.117 30.300 -0.411 0.000 0.864 136 R HN 0.347 nan 8.270 nan 0.000 0.440 137 A N 0.930 123.519 122.820 -0.385 0.000 1.873 137 A HA -0.184 4.136 4.320 0.000 0.000 0.215 137 A C 2.217 179.586 177.584 -0.359 0.000 1.186 137 A CA 1.322 53.136 52.037 -0.372 0.000 0.616 137 A CB -0.482 18.245 19.000 -0.455 0.000 0.823 137 A HN 0.366 nan 8.150 nan 0.000 0.442 138 Q N -0.424 119.123 119.800 -0.421 0.000 2.061 138 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 138 Q C 2.141 178.009 176.000 -0.219 0.000 0.984 138 Q CA 1.880 57.490 55.803 -0.322 0.000 0.846 138 Q CB -0.358 28.218 28.738 -0.269 0.000 0.902 138 Q HN 0.599 nan 8.270 nan 0.000 0.421 139 A N 0.168 122.852 122.820 -0.227 0.000 2.070 139 A HA -0.085 4.235 4.320 0.000 0.000 0.220 139 A C 1.789 179.272 177.584 -0.168 0.000 1.159 139 A CA 0.901 52.825 52.037 -0.190 0.000 0.656 139 A CB -0.293 18.563 19.000 -0.240 0.000 0.800 139 A HN 0.451 nan 8.150 nan 0.000 0.453 140 L N -1.594 119.516 121.223 -0.188 0.000 2.592 140 L HA 0.230 4.570 4.340 0.000 0.000 0.227 140 L C 1.653 178.443 176.870 -0.132 0.000 1.127 140 L CA 0.512 55.261 54.840 -0.152 0.000 0.884 140 L CB 0.026 41.988 42.059 -0.162 0.000 1.065 140 L HN 0.535 nan 8.230 nan 0.000 0.457 141 G N 0.181 108.896 108.800 -0.142 0.000 2.148 141 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 141 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 141 G C 0.284 175.109 174.900 -0.126 0.000 0.981 141 G CA 0.140 45.169 45.100 -0.119 0.000 0.670 141 G HN 0.253 nan 8.290 nan 0.000 0.528 142 M N 0.623 120.127 119.600 -0.160 0.000 2.247 142 M HA 0.520 5.000 4.480 0.000 0.000 0.326 142 M C 1.465 177.666 176.300 -0.166 0.000 1.134 142 M CA 0.174 55.385 55.300 -0.149 0.000 1.136 142 M CB 0.688 33.189 32.600 -0.165 0.000 1.454 142 M HN 0.222 nan 8.290 nan 0.000 0.467 143 G N 0.755 109.508 108.800 -0.077 0.000 2.699 143 G HA2 0.104 4.065 3.960 0.000 0.000 0.246 143 G HA3 0.104 4.065 3.960 0.000 0.000 0.246 143 G C 0.239 175.019 174.900 -0.200 0.000 1.219 143 G CA -0.505 44.574 45.100 -0.035 0.000 0.866 143 G HN 0.631 nan 8.290 nan 0.000 0.572 144 K N -0.318 119.817 120.400 -0.442 0.000 2.493 144 K HA 0.131 4.451 4.320 0.000 0.000 0.207 144 K C 1.345 177.457 176.600 -0.814 0.000 1.033 144 K CA -0.148 55.646 56.287 -0.822 0.000 1.161 144 K CB 0.021 31.792 32.500 -1.216 0.000 0.873 144 K HN 0.598 nan 8.250 nan 0.000 0.491 145 H N 0.129 118.980 119.070 -0.365 0.000 2.387 145 H HA -0.078 4.478 4.556 0.000 0.000 0.299 145 H C 1.696 176.944 175.328 -0.133 0.000 1.099 145 H CA 2.028 57.978 56.048 -0.164 0.000 1.315 145 H CB -0.138 29.565 29.762 -0.098 0.000 1.380 145 H HN 0.072 nan 8.280 nan 0.000 0.513 146 T N 0.236 114.747 114.554 -0.071 0.000 2.674 146 T HA -0.164 4.186 4.350 0.000 0.000 0.265 146 T C 2.412 177.120 174.700 0.013 0.000 1.039 146 T CA 1.363 63.431 62.100 -0.053 0.000 1.150 146 T CB -0.576 68.219 68.868 -0.122 0.000 0.864 146 T HN 0.520 nan 8.240 nan 0.000 0.427 147 A N 0.471 123.203 122.820 -0.148 0.000 1.940 147 A HA -0.102 4.218 4.320 0.000 0.000 0.219 147 A C 2.184 180.070 177.584 0.505 0.000 1.176 147 A CA 1.320 53.358 52.037 0.001 0.000 0.631 147 A CB -1.179 17.540 19.000 -0.468 0.000 0.814 147 A HN 0.751 nan 8.150 nan 0.000 0.446 148 W N -0.542 120.887 121.300 0.216 0.000 2.381 148 W HA -0.062 4.598 4.660 0.000 0.000 0.301 148 W C 2.797 179.365 176.519 0.083 0.000 1.205 148 W CA 0.473 57.904 57.345 0.144 0.000 1.285 148 W CB -0.115 29.335 29.460 -0.017 0.000 1.133 148 W HN 0.415 nan 8.180 nan 0.000 0.521 149 A N 0.289 123.275 122.820 0.277 0.000 1.902 149 A HA -0.257 4.063 4.320 0.000 0.000 0.217 149 A C 1.746 179.488 177.584 0.264 0.000 1.181 149 A CA 1.465 53.593 52.037 0.151 0.000 0.623 149 A CB -1.216 17.828 19.000 0.075 0.000 0.818 149 A HN 0.348 nan 8.150 nan 0.000 0.443 150 F N 0.172 120.219 119.950 0.161 0.000 2.216 150 F HA -0.105 4.423 4.527 0.000 0.000 0.300 150 F C 1.760 177.651 175.800 0.152 0.000 1.085 150 F CA 1.137 59.235 58.000 0.164 0.000 1.326 150 F CB -0.668 38.474 39.000 0.237 0.000 1.027 150 F HN 0.182 nan 8.300 nan 0.000 0.497 151 L N -0.269 121.090 121.223 0.226 0.000 2.131 151 L HA -0.173 4.167 4.340 0.000 0.000 0.210 151 L C 2.743 179.619 176.870 0.010 0.000 1.092 151 L CA 2.009 56.822 54.840 -0.045 0.000 0.759 151 L CB -1.213 40.924 42.059 0.130 0.000 0.903 151 L HN 0.248 nan 8.230 nan 0.000 0.435 152 S N -1.189 114.565 115.700 0.089 0.000 2.368 152 S HA -0.158 4.312 4.470 0.000 0.000 0.225 152 S C 2.158 176.870 174.600 0.188 0.000 1.030 152 S CA 1.146 59.417 58.200 0.118 0.000 0.999 152 S CB -0.289 62.949 63.200 0.062 0.000 0.844 152 S HN 0.581 nan 8.310 nan 0.000 0.459 153 A N 1.389 124.300 122.820 0.151 0.000 1.898 153 A HA 0.041 4.362 4.320 0.000 0.000 0.216 153 A C 2.114 179.749 177.584 0.084 0.000 1.181 153 A CA 1.419 53.542 52.037 0.143 0.000 0.620 153 A CB -0.786 18.334 19.000 0.199 0.000 0.819 153 A HN 0.618 nan 8.150 nan 0.000 0.442 154 I N -1.210 119.307 120.570 -0.087 0.000 2.264 154 I HA -0.296 3.874 4.170 0.000 0.000 0.248 154 I C 2.496 178.697 176.117 0.140 0.000 1.111 154 I CA 1.455 62.652 61.300 -0.171 0.000 1.382 154 I CB -0.331 37.215 38.000 -0.757 0.000 1.060 154 I HN 0.777 nan 8.210 nan 0.000 0.418 155 W N 1.770 123.046 121.300 -0.038 0.000 2.333 155 W HA -0.309 4.352 4.660 0.000 0.000 0.316 155 W C 2.323 178.878 176.519 0.059 0.000 1.215 155 W CA 1.336 58.692 57.345 0.018 0.000 1.278 155 W CB -0.333 29.127 29.460 -0.001 0.000 1.154 155 W HN 0.156 nan 8.180 nan 0.000 0.486 156 L N 1.086 122.269 121.223 -0.067 0.000 2.017 156 L HA -0.151 4.190 4.340 0.000 0.000 0.208 156 L C 2.352 179.170 176.870 -0.085 0.000 1.073 156 L CA 2.817 57.539 54.840 -0.196 0.000 0.745 156 L CB -1.732 40.320 42.059 -0.011 0.000 0.894 156 L HN 0.242 nan 8.230 nan 0.000 0.432 157 W N -0.070 121.143 121.300 -0.146 0.000 2.318 157 W HA -0.284 4.377 4.660 0.000 0.000 0.313 157 W C 2.259 178.730 176.519 -0.080 0.000 1.221 157 W CA 2.224 59.497 57.345 -0.121 0.000 1.266 157 W CB -0.260 29.107 29.460 -0.155 0.000 1.150 157 W HN 0.119 nan 8.180 nan 0.000 0.496 158 M N -0.015 119.440 119.600 -0.240 0.000 2.159 158 M HA -0.168 4.312 4.480 0.000 0.000 0.263 158 M C 1.944 178.130 176.300 -0.190 0.000 1.063 158 M CA 1.367 56.468 55.300 -0.331 0.000 1.110 158 M CB -1.591 31.007 32.600 -0.003 0.000 1.374 158 M HN -0.003 nan 8.290 nan 0.000 0.411 159 V N 0.802 120.528 119.914 -0.314 0.000 2.287 159 V HA -0.280 3.840 4.120 0.000 0.000 0.248 159 V C 2.507 178.499 176.094 -0.170 0.000 1.053 159 V CA 1.600 63.691 62.300 -0.348 0.000 1.027 159 V CB -0.646 30.789 31.823 -0.646 0.000 0.646 159 V HN 0.388 nan 8.190 nan 0.000 0.447 160 L N 0.108 121.227 121.223 -0.174 0.000 2.017 160 L HA -0.077 4.263 4.340 0.000 0.000 0.208 160 L C 2.396 179.226 176.870 -0.067 0.000 1.073 160 L CA 1.940 56.711 54.840 -0.115 0.000 0.745 160 L CB -0.832 41.130 42.059 -0.162 0.000 0.894 160 L HN 0.474 nan 8.230 nan 0.000 0.432 161 G N -2.660 106.076 108.800 -0.106 0.000 2.887 161 G HA2 -0.057 3.903 3.960 0.000 0.000 0.211 161 G HA3 -0.057 3.903 3.960 0.000 0.000 0.211 161 G C 0.955 176.029 174.900 0.291 0.000 1.152 161 G CA 0.045 45.178 45.100 0.055 0.000 0.769 161 G HN 0.266 nan 8.290 nan 0.000 0.541 162 F N -0.307 119.659 119.950 0.027 0.000 2.017 162 F HA 0.361 4.888 4.527 0.000 0.000 0.245 162 F C 2.103 177.973 175.800 0.116 0.000 1.060 162 F CA -0.050 58.050 58.000 0.167 0.000 1.231 162 F CB -0.044 39.001 39.000 0.076 0.000 1.527 162 F HN -0.047 nan 8.300 nan 0.000 0.636 163 I N 0.888 121.564 120.570 0.178 0.000 2.179 163 I HA -0.225 3.945 4.170 0.000 0.000 0.242 163 I C 2.561 178.645 176.117 -0.055 0.000 1.088 163 I CA 1.479 62.803 61.300 0.040 0.000 1.357 163 I CB -0.511 37.542 38.000 0.089 0.000 1.051 163 I HN 0.172 nan 8.210 nan 0.000 0.409 164 R N 0.846 121.328 120.500 -0.030 0.000 2.062 164 R HA -0.112 4.229 4.340 0.000 0.000 0.231 164 R C -0.321 175.960 176.300 -0.030 0.000 1.136 164 R CA 1.578 57.674 56.100 -0.008 0.000 0.948 164 R CB -1.127 29.204 30.300 0.052 0.000 0.845 164 R HN 0.200 nan 8.270 nan 0.000 0.430 165 P HA -0.163 nan 4.420 nan 0.000 0.216 165 P C 1.177 178.267 177.300 -0.350 0.000 1.153 165 P CA 1.409 64.443 63.100 -0.110 0.000 0.858 165 P CB -0.044 31.685 31.700 0.048 0.000 0.789 166 I N -1.483 118.826 120.570 -0.435 0.000 2.179 166 I HA -0.233 3.937 4.170 0.000 0.000 0.242 166 I C 2.236 178.172 176.117 -0.302 0.000 1.088 166 I CA 1.404 62.401 61.300 -0.505 0.000 1.357 166 I CB -0.596 37.089 38.000 -0.525 0.000 1.051 166 I HN -0.102 nan 8.210 nan 0.000 0.409 167 L N -0.455 120.654 121.223 -0.190 0.000 2.141 167 L HA -0.184 4.156 4.340 0.000 0.000 0.209 167 L C 2.435 179.238 176.870 -0.111 0.000 1.094 167 L CA 0.838 55.606 54.840 -0.119 0.000 0.763 167 L CB -0.359 41.663 42.059 -0.061 0.000 0.908 167 L HN 0.304 nan 8.230 nan 0.000 0.437 168 M N -0.879 118.652 119.600 -0.116 0.000 2.492 168 M HA 0.114 4.594 4.480 0.000 0.000 0.262 168 M C 1.564 177.779 176.300 -0.141 0.000 1.090 168 M CA 1.066 56.309 55.300 -0.095 0.000 1.110 168 M CB -0.758 31.812 32.600 -0.050 0.000 1.407 168 M HN 0.408 nan 8.290 nan 0.000 0.470 169 G N 1.740 110.408 108.800 -0.220 0.000 2.131 169 G HA2 -0.191 3.770 3.960 0.000 0.000 0.223 169 G HA3 -0.191 3.770 3.960 0.000 0.000 0.223 169 G C 0.076 174.790 174.900 -0.310 0.000 0.990 169 G CA 0.421 45.368 45.100 -0.255 0.000 0.671 169 G HN 0.707 nan 8.290 nan 0.000 0.521 170 S N -2.293 113.186 115.700 -0.368 0.000 2.556 170 S HA 0.478 4.948 4.470 0.000 0.000 0.280 170 S C 0.319 174.719 174.600 -0.334 0.000 1.141 170 S CA -0.079 57.906 58.200 -0.358 0.000 0.883 170 S CB 0.346 63.446 63.200 -0.167 0.000 1.103 170 S HN 0.486 nan 8.310 nan 0.000 0.453 171 W N 1.811 123.033 121.300 -0.130 0.000 2.525 171 W HA -0.028 4.632 4.660 0.000 0.000 0.259 171 W C 2.639 178.977 176.519 -0.302 0.000 1.253 171 W CA 0.703 57.930 57.345 -0.197 0.000 1.262 171 W CB -0.106 29.237 29.460 -0.194 0.000 1.122 171 W HN 0.944 nan 8.180 nan 0.000 0.607 172 S N 0.072 115.762 115.700 -0.016 0.000 2.440 172 S HA -0.204 4.266 4.470 0.000 0.000 0.238 172 S C 1.436 176.049 174.600 0.021 0.000 1.010 172 S CA 1.240 59.412 58.200 -0.046 0.000 0.972 172 S CB -0.316 62.880 63.200 -0.008 0.000 0.774 172 S HN 0.271 nan 8.310 nan 0.000 0.501 173 E N 1.619 121.857 120.200 0.064 0.000 2.427 173 E HA 0.280 4.631 4.350 0.000 0.000 0.196 173 E C 1.120 177.919 176.600 0.332 0.000 1.028 173 E CA 0.553 57.075 56.400 0.203 0.000 0.864 173 E CB -0.270 29.519 29.700 0.147 0.000 0.813 173 E HN 0.734 nan 8.360 nan 0.000 0.514 174 A N 0.941 123.838 122.820 0.128 0.000 2.280 174 A HA 0.313 4.633 4.320 0.000 0.000 0.268 174 A C 0.368 177.808 177.584 -0.240 0.000 1.111 174 A CA -0.460 51.604 52.037 0.045 0.000 0.814 174 A CB 0.584 19.685 19.000 0.169 0.000 1.093 174 A HN -0.040 nan 8.150 nan 0.000 0.498 175 V N 2.320 121.928 119.914 -0.510 0.000 2.546 175 V HA 0.304 4.424 4.120 0.000 0.000 0.284 175 V C -1.911 173.968 176.094 -0.359 0.000 1.050 175 V CA -1.138 60.628 62.300 -0.891 0.000 0.981 175 V CB 0.868 32.175 31.823 -0.860 0.000 0.990 175 V HN 0.828 nan 8.190 nan 0.000 0.474 176 P HA 0.174 nan 4.420 nan 0.000 0.274 176 P C -1.222 176.056 177.300 -0.037 0.000 1.231 176 P CA -0.291 62.782 63.100 -0.044 0.000 0.790 176 P CB 0.391 32.157 31.700 0.109 0.000 0.951 177 Y N 0.991 121.521 120.300 0.383 0.000 2.556 177 Y HA 0.542 5.093 4.550 0.000 0.000 0.352 177 Y C 1.433 177.555 175.900 0.370 0.000 1.006 177 Y CA 0.220 58.491 58.100 0.284 0.000 1.277 177 Y CB 0.301 38.854 38.460 0.154 0.000 1.136 177 Y HN 0.528 nan 8.280 nan 0.000 0.523 178 G N 2.084 111.140 108.800 0.427 0.000 2.655 178 G HA2 0.290 4.250 3.960 0.000 0.000 0.296 178 G HA3 0.290 4.250 3.960 0.000 0.000 0.296 178 G C -0.157 174.913 174.900 0.282 0.000 1.485 178 G CA -0.761 44.596 45.100 0.428 0.000 0.869 178 G HN 0.292 nan 8.290 nan 0.000 0.540 179 I N 0.829 121.489 120.570 0.150 0.000 2.094 179 I HA -0.001 4.169 4.170 0.000 0.000 0.234 179 I C 2.586 178.847 176.117 0.241 0.000 1.063 179 I CA 1.325 62.642 61.300 0.029 0.000 1.328 179 I CB -1.032 36.691 38.000 -0.462 0.000 1.058 179 I HN 0.457 nan 8.210 nan 0.000 0.400 180 F N 1.910 121.839 119.950 -0.035 0.000 2.134 180 F HA -0.159 4.368 4.527 0.000 0.000 0.299 180 F C 3.033 178.860 175.800 0.045 0.000 1.097 180 F CA 1.279 59.237 58.000 -0.070 0.000 1.264 180 F CB -1.713 37.138 39.000 -0.248 0.000 1.001 180 F HN 0.207 nan 8.300 nan 0.000 0.479 181 S N -0.084 115.801 115.700 0.307 0.000 2.399 181 S HA -0.244 4.226 4.470 0.000 0.000 0.231 181 S C 2.110 176.908 174.600 0.330 0.000 1.022 181 S CA 1.406 59.777 58.200 0.285 0.000 0.983 181 S CB -1.245 62.121 63.200 0.276 0.000 0.803 181 S HN 0.648 nan 8.310 nan 0.000 0.480 182 H N 2.427 121.627 119.070 0.217 0.000 2.423 182 H HA 0.092 4.648 4.556 0.000 0.000 0.297 182 H C 1.921 177.413 175.328 0.272 0.000 1.075 182 H CA 1.396 57.573 56.048 0.215 0.000 1.342 182 H CB -0.658 29.188 29.762 0.139 0.000 1.395 182 H HN 0.455 nan 8.280 nan 0.000 0.530 183 L N 0.785 121.953 121.223 -0.092 0.000 2.027 183 L HA -0.141 4.199 4.340 0.000 0.000 0.206 183 L C 2.407 179.303 176.870 0.043 0.000 1.074 183 L CA 1.385 56.158 54.840 -0.111 0.000 0.745 183 L CB -0.431 41.577 42.059 -0.085 0.000 0.898 183 L HN 0.148 nan 8.230 nan 0.000 0.433 184 D N -0.489 119.972 120.400 0.101 0.000 2.123 184 D HA -0.250 4.390 4.640 0.000 0.000 0.196 184 D C 1.741 178.132 176.300 0.152 0.000 0.992 184 D CA 1.223 55.283 54.000 0.100 0.000 0.833 184 D CB -0.371 40.497 40.800 0.115 0.000 0.954 184 D HN 0.413 nan 8.370 nan 0.000 0.455 185 W N 1.742 123.083 121.300 0.068 0.000 2.318 185 W HA -0.258 4.402 4.660 0.000 0.000 0.313 185 W C 2.298 178.887 176.519 0.116 0.000 1.221 185 W CA 2.434 59.840 57.345 0.101 0.000 1.266 185 W CB -0.428 29.105 29.460 0.122 0.000 1.150 185 W HN -0.127 nan 8.180 nan 0.000 0.496 186 T N 0.060 114.822 114.554 0.347 0.000 2.708 186 T HA -0.287 4.063 4.350 0.000 0.000 0.266 186 T C 1.705 176.409 174.700 0.007 0.000 1.037 186 T CA 1.612 63.822 62.100 0.183 0.000 1.146 186 T CB -0.788 68.181 68.868 0.168 0.000 0.865 186 T HN 0.407 nan 8.240 nan 0.000 0.435 187 N N 1.266 119.965 118.700 -0.003 0.000 2.069 187 N HA -0.188 4.552 4.740 0.000 0.000 0.191 187 N C 2.002 177.470 175.510 -0.071 0.000 1.031 187 N CA 1.240 54.264 53.050 -0.044 0.000 0.852 187 N CB -0.291 38.173 38.487 -0.039 0.000 1.018 187 N HN 0.374 nan 8.380 nan 0.000 0.423 188 N N 0.006 118.650 118.700 -0.093 0.000 2.104 188 N HA -0.210 4.530 4.740 0.000 0.000 0.190 188 N C 1.870 177.263 175.510 -0.196 0.000 1.024 188 N CA 0.941 53.903 53.050 -0.145 0.000 0.853 188 N CB -0.337 38.056 38.487 -0.156 0.000 1.008 188 N HN 0.246 nan 8.380 nan 0.000 0.424 189 F N 1.513 121.201 119.950 -0.435 0.000 2.126 189 F HA -0.185 4.342 4.527 0.000 0.000 0.299 189 F C 2.956 178.729 175.800 -0.046 0.000 1.096 189 F CA 1.777 59.556 58.000 -0.368 0.000 1.255 189 F CB -0.733 37.824 39.000 -0.740 0.000 0.997 189 F HN -0.004 nan 8.300 nan 0.000 0.479 190 S N -0.111 115.657 115.700 0.114 0.000 2.355 190 S HA -0.127 4.343 4.470 0.000 0.000 0.222 190 S C 2.037 176.624 174.600 -0.023 0.000 1.031 190 S CA 1.165 59.395 58.200 0.051 0.000 0.993 190 S CB -0.531 62.617 63.200 -0.087 0.000 0.859 190 S HN 0.246 nan 8.310 nan 0.000 0.453 191 L N 1.715 122.890 121.223 -0.080 0.000 2.012 191 L HA -0.026 4.314 4.340 0.000 0.000 0.210 191 L C 2.558 179.347 176.870 -0.135 0.000 1.073 191 L CA 1.463 56.246 54.840 -0.095 0.000 0.748 191 L CB -1.471 40.525 42.059 -0.104 0.000 0.891 191 L HN 0.225 nan 8.230 nan 0.000 0.431 192 V N -0.852 118.918 119.914 -0.239 0.000 2.759 192 V HA -0.209 3.911 4.120 0.000 0.000 0.256 192 V C 1.754 177.508 176.094 -0.566 0.000 1.080 192 V CA 1.124 63.179 62.300 -0.408 0.000 1.101 192 V CB -0.693 30.815 31.823 -0.525 0.000 0.698 192 V HN 0.522 nan 8.190 nan 0.000 0.477 193 H N -0.522 118.427 119.070 -0.202 0.000 2.505 193 H HA 0.326 4.882 4.556 0.000 0.000 0.289 193 H C 1.698 177.081 175.328 0.091 0.000 1.052 193 H CA 0.695 56.681 56.048 -0.103 0.000 1.156 193 H CB 0.312 30.001 29.762 -0.122 0.000 1.507 193 H HN 0.445 nan 8.280 nan 0.000 0.548 194 G N 2.202 111.072 108.800 0.116 0.000 2.160 194 G HA2 -0.319 3.641 3.960 0.000 0.000 0.244 194 G HA3 -0.319 3.641 3.960 0.000 0.000 0.244 194 G C -0.199 174.907 174.900 0.344 0.000 1.022 194 G CA 0.306 45.525 45.100 0.198 0.000 0.741 194 G HN 0.585 nan 8.290 nan 0.000 0.508 195 N N -1.816 117.018 118.700 0.223 0.000 3.367 195 N HA -0.138 4.602 4.740 0.000 0.000 0.269 195 N C 0.956 176.548 175.510 0.136 0.000 1.861 195 N CA 0.802 53.931 53.050 0.132 0.000 1.994 195 N CB -1.119 37.493 38.487 0.209 0.000 0.686 195 N HN 0.459 nan 8.380 nan 0.000 0.502 196 L N 2.829 123.973 121.223 -0.132 0.000 2.353 196 L HA -0.089 4.251 4.340 0.000 0.000 0.220 196 L C 1.655 178.397 176.870 -0.214 0.000 1.133 196 L CA 0.688 55.351 54.840 -0.295 0.000 0.798 196 L CB -0.355 41.318 42.059 -0.644 0.000 0.922 196 L HN 0.456 nan 8.230 nan 0.000 0.445 197 F N -0.905 118.911 119.950 -0.223 0.000 2.373 197 F HA -0.216 4.312 4.527 0.000 0.000 0.300 197 F C 1.817 177.490 175.800 -0.212 0.000 1.080 197 F CA 0.779 58.661 58.000 -0.198 0.000 1.417 197 F CB -0.917 37.902 39.000 -0.302 0.000 1.070 197 F HN 0.120 nan 8.300 nan 0.000 0.546 198 Y N -1.078 119.402 120.300 0.299 0.000 2.466 198 Y HA 0.095 4.646 4.550 0.000 0.000 0.272 198 Y C 0.889 176.926 175.900 0.229 0.000 1.169 198 Y CA -0.547 57.753 58.100 0.334 0.000 1.285 198 Y CB -0.713 38.030 38.460 0.472 0.000 1.078 198 Y HN -0.023 nan 8.280 nan 0.000 0.523 199 N N 2.592 121.263 118.700 -0.049 0.000 2.406 199 N HA 0.064 4.804 4.740 0.000 0.000 0.251 199 N C -1.863 173.457 175.510 -0.317 0.000 1.069 199 N CA -1.632 50.972 53.050 -0.743 0.000 0.947 199 N CB 1.161 38.841 38.487 -1.345 0.000 1.111 199 N HN -0.114 nan 8.380 nan 0.000 0.497 200 P HA -0.136 nan 4.420 nan 0.000 0.218 200 P C 0.708 177.844 177.300 -0.274 0.000 1.149 200 P CA 1.138 64.121 63.100 -0.195 0.000 0.817 200 P CB 0.021 31.598 31.700 -0.205 0.000 0.785 201 F N -0.838 119.009 119.950 -0.172 0.000 2.293 201 F HA -0.119 4.408 4.527 0.000 0.000 0.300 201 F C 2.820 178.597 175.800 -0.038 0.000 1.086 201 F CA 1.107 59.062 58.000 -0.075 0.000 1.375 201 F CB -1.212 37.743 39.000 -0.075 0.000 1.045 201 F HN 0.111 nan 8.300 nan 0.000 0.516 202 H N -0.197 118.851 119.070 -0.038 0.000 2.363 202 H HA -0.050 4.506 4.556 0.000 0.000 0.301 202 H C 2.407 177.721 175.328 -0.024 0.000 1.074 202 H CA 1.416 57.448 56.048 -0.027 0.000 1.354 202 H CB -0.393 29.327 29.762 -0.070 0.000 1.397 202 H HN 0.318 nan 8.280 nan 0.000 0.516 203 G N 1.205 110.001 108.800 -0.006 0.000 2.422 203 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 203 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 203 G C 1.720 176.515 174.900 -0.174 0.000 1.146 203 G CA 0.373 45.413 45.100 -0.099 0.000 0.769 203 G HN 0.248 nan 8.290 nan 0.000 0.547 204 L N 1.005 122.160 121.223 -0.113 0.000 2.027 204 L HA 0.049 4.389 4.340 0.000 0.000 0.206 204 L C 3.021 179.887 176.870 -0.007 0.000 1.074 204 L CA 1.806 56.586 54.840 -0.101 0.000 0.745 204 L CB -1.110 40.995 42.059 0.077 0.000 0.898 204 L HN 0.292 nan 8.230 nan 0.000 0.433 205 S N -0.625 115.123 115.700 0.080 0.000 2.370 205 S HA -0.166 4.304 4.470 0.000 0.000 0.226 205 S C 2.076 176.632 174.600 -0.073 0.000 1.033 205 S CA 1.263 59.528 58.200 0.108 0.000 1.011 205 S CB -0.149 63.073 63.200 0.037 0.000 0.852 205 S HN 0.366 nan 8.310 nan 0.000 0.457 206 I N 1.283 121.677 120.570 -0.295 0.000 2.252 206 I HA -0.149 4.021 4.170 0.000 0.000 0.245 206 I C 2.747 178.534 176.117 -0.551 0.000 1.102 206 I CA 1.016 62.006 61.300 -0.517 0.000 1.385 206 I CB -0.537 37.083 38.000 -0.634 0.000 1.064 206 I HN 0.362 nan 8.210 nan 0.000 0.414 207 A N 0.976 123.543 122.820 -0.422 0.000 1.883 207 A HA -0.226 4.094 4.320 0.000 0.000 0.217 207 A C 2.030 179.436 177.584 -0.297 0.000 1.186 207 A CA 1.726 53.530 52.037 -0.389 0.000 0.624 207 A CB -0.977 17.714 19.000 -0.515 0.000 0.822 207 A HN 0.343 nan 8.150 nan 0.000 0.444 208 F N -0.881 119.061 119.950 -0.013 0.000 2.234 208 F HA -0.055 4.472 4.527 0.000 0.000 0.299 208 F C 1.995 177.831 175.800 0.061 0.000 1.087 208 F CA 1.030 59.060 58.000 0.050 0.000 1.340 208 F CB -0.719 38.325 39.000 0.074 0.000 1.031 208 F HN 0.238 nan 8.300 nan 0.000 0.500 209 L N -1.039 120.279 121.223 0.158 0.000 2.027 209 L HA -0.207 4.134 4.340 0.000 0.000 0.206 209 L C 2.261 179.276 176.870 0.242 0.000 1.074 209 L CA 1.824 56.753 54.840 0.150 0.000 0.745 209 L CB -1.006 41.089 42.059 0.059 0.000 0.898 209 L HN 0.029 nan 8.230 nan 0.000 0.433 210 Y N 0.130 120.467 120.300 0.060 0.000 2.181 210 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 210 Y C 2.568 178.502 175.900 0.057 0.000 1.146 210 Y CA 0.795 58.921 58.100 0.043 0.000 1.164 210 Y CB -1.587 36.875 38.460 0.003 0.000 0.982 210 Y HN 0.265 nan 8.280 nan 0.000 0.515 211 G N -1.236 107.703 108.800 0.232 0.000 2.432 211 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 211 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 211 G C 1.953 176.959 174.900 0.175 0.000 1.135 211 G CA 1.149 46.351 45.100 0.169 0.000 0.767 211 G HN 0.375 nan 8.290 nan 0.000 0.550 212 S N 0.826 116.650 115.700 0.207 0.000 2.382 212 S HA 0.020 4.490 4.470 0.000 0.000 0.228 212 S C 2.738 177.458 174.600 0.200 0.000 1.027 212 S CA 1.139 59.450 58.200 0.186 0.000 0.991 212 S CB -0.238 63.075 63.200 0.188 0.000 0.823 212 S HN 0.574 nan 8.310 nan 0.000 0.469 213 A N 1.262 124.199 122.820 0.196 0.000 1.930 213 A HA 0.070 4.391 4.320 0.000 0.000 0.215 213 A C 2.072 179.742 177.584 0.144 0.000 1.176 213 A CA 1.013 53.156 52.037 0.177 0.000 0.632 213 A CB -0.643 18.441 19.000 0.140 0.000 0.819 213 A HN 0.414 nan 8.150 nan 0.000 0.445 214 L N -0.552 120.739 121.223 0.115 0.000 1.989 214 L HA -0.148 4.192 4.340 0.000 0.000 0.211 214 L C 2.197 179.104 176.870 0.063 0.000 1.071 214 L CA 2.253 57.137 54.840 0.073 0.000 0.749 214 L CB -0.708 41.382 42.059 0.052 0.000 0.890 214 L HN 0.308 nan 8.230 nan 0.000 0.431 215 L N -1.592 119.668 121.223 0.061 0.000 2.056 215 L HA -0.133 4.207 4.340 0.000 0.000 0.207 215 L C 2.277 179.225 176.870 0.131 0.000 1.078 215 L CA 1.613 56.458 54.840 0.008 0.000 0.749 215 L CB -0.942 41.106 42.059 -0.019 0.000 0.901 215 L HN 0.280 nan 8.230 nan 0.000 0.433 216 F N 0.176 120.154 119.950 0.046 0.000 2.186 216 F HA -0.075 4.453 4.527 0.000 0.000 0.299 216 F C 2.411 178.248 175.800 0.061 0.000 1.090 216 F CA 0.732 58.778 58.000 0.076 0.000 1.307 216 F CB -1.038 38.012 39.000 0.082 0.000 1.019 216 F HN 0.198 nan 8.300 nan 0.000 0.489 217 A N -0.063 122.896 122.820 0.231 0.000 1.877 217 A HA -0.227 4.093 4.320 0.000 0.000 0.216 217 A C 2.343 180.006 177.584 0.132 0.000 1.186 217 A CA 1.834 53.942 52.037 0.119 0.000 0.620 217 A CB -0.745 18.305 19.000 0.083 0.000 0.822 217 A HN 0.363 nan 8.150 nan 0.000 0.443 218 M N -1.809 117.872 119.600 0.135 0.000 2.073 218 M HA -0.220 4.261 4.480 0.000 0.000 0.258 218 M C 2.325 178.734 176.300 0.182 0.000 1.070 218 M CA 2.295 57.685 55.300 0.150 0.000 1.103 218 M CB -0.583 31.937 32.600 -0.133 0.000 1.321 218 M HN 0.720 nan 8.290 nan 0.000 0.405 219 H N -0.244 118.866 119.070 0.066 0.000 2.326 219 H HA -0.013 4.543 4.556 0.000 0.000 0.301 219 H C 1.971 177.385 175.328 0.143 0.000 1.081 219 H CA 2.112 58.203 56.048 0.072 0.000 1.334 219 H CB -0.657 29.112 29.762 0.012 0.000 1.385 219 H HN 0.315 nan 8.280 nan 0.000 0.504 220 G N 0.066 108.955 108.800 0.148 0.000 2.446 220 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 220 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 220 G C 1.908 176.749 174.900 -0.099 0.000 1.168 220 G CA 1.183 46.260 45.100 -0.038 0.000 0.771 220 G HN 0.624 nan 8.290 nan 0.000 0.551 221 A N 0.007 122.801 122.820 -0.043 0.000 1.930 221 A HA 0.023 4.343 4.320 0.000 0.000 0.217 221 A C 2.533 180.052 177.584 -0.109 0.000 1.175 221 A CA 2.392 54.383 52.037 -0.077 0.000 0.627 221 A CB -0.866 18.109 19.000 -0.040 0.000 0.815 221 A HN 0.303 nan 8.150 nan 0.000 0.443 222 T N 0.597 115.121 114.554 -0.051 0.000 2.674 222 T HA -0.110 4.240 4.350 0.000 0.000 0.265 222 T C 1.819 176.468 174.700 -0.085 0.000 1.039 222 T CA 1.489 63.559 62.100 -0.050 0.000 1.150 222 T CB -0.297 68.673 68.868 0.171 0.000 0.864 222 T HN 0.294 nan 8.240 nan 0.000 0.427 223 I N 1.275 121.760 120.570 -0.141 0.000 2.163 223 I HA -0.104 4.066 4.170 0.000 0.000 0.243 223 I C 2.394 178.444 176.117 -0.111 0.000 1.085 223 I CA 1.330 62.549 61.300 -0.135 0.000 1.347 223 I CB -1.360 36.497 38.000 -0.237 0.000 1.044 223 I HN 0.279 nan 8.210 nan 0.000 0.408 224 L N 0.591 121.729 121.223 -0.142 0.000 2.046 224 L HA -0.184 4.156 4.340 0.000 0.000 0.208 224 L C 2.791 179.575 176.870 -0.144 0.000 1.077 224 L CA 1.393 56.141 54.840 -0.152 0.000 0.747 224 L CB -0.778 41.173 42.059 -0.180 0.000 0.896 224 L HN 0.191 nan 8.230 nan 0.000 0.432 225 A N 0.067 122.804 122.820 -0.138 0.000 1.972 225 A HA -0.131 4.190 4.320 0.000 0.000 0.219 225 A C 1.962 179.511 177.584 -0.057 0.000 1.169 225 A CA 1.805 53.764 52.037 -0.129 0.000 0.635 225 A CB -0.655 18.234 19.000 -0.186 0.000 0.810 225 A HN 0.368 nan 8.150 nan 0.000 0.446 226 V N -1.633 118.282 119.914 0.002 0.000 3.444 226 V HA 0.116 4.236 4.120 0.000 0.000 0.308 226 V C 1.613 177.741 176.094 0.056 0.000 1.371 226 V CA 0.935 63.334 62.300 0.165 0.000 1.141 226 V CB -0.802 31.177 31.823 0.260 0.000 1.037 226 V HN 0.557 nan 8.190 nan 0.000 0.433 227 S N 2.318 117.977 115.700 -0.069 0.000 2.447 227 S HA -0.219 4.251 4.470 0.000 0.000 0.233 227 S C 1.938 176.450 174.600 -0.146 0.000 1.006 227 S CA 1.183 59.335 58.200 -0.080 0.000 0.957 227 S CB -0.716 62.428 63.200 -0.094 0.000 0.773 227 S HN 0.870 nan 8.310 nan 0.000 0.507 228 R N 0.398 120.705 120.500 -0.321 0.000 2.357 228 R HA 0.076 4.416 4.340 0.000 0.000 0.202 228 R C 0.218 176.122 176.300 -0.659 0.000 1.047 228 R CA 0.922 56.719 56.100 -0.505 0.000 1.034 228 R CB -0.702 29.194 30.300 -0.672 0.000 0.875 228 R HN 0.571 nan 8.270 nan 0.000 0.473 229 F N -0.129 119.817 119.950 -0.007 0.000 2.735 229 F HA 0.447 4.974 4.527 0.000 0.000 0.308 229 F C 1.074 176.873 175.800 -0.002 0.000 1.112 229 F CA -0.221 57.777 58.000 -0.003 0.000 1.235 229 F CB 1.410 40.406 39.000 -0.007 0.000 1.027 229 F HN 0.158 nan 8.300 nan 0.000 0.528 230 G N 0.744 109.596 108.800 0.086 0.000 2.147 230 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 230 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 230 G C 1.377 176.321 174.900 0.073 0.000 1.005 230 G CA 0.183 45.322 45.100 0.065 0.000 0.713 230 G HN 0.666 nan 8.290 nan 0.000 0.515 231 G N 1.034 109.887 108.800 0.089 0.000 2.475 231 G HA2 -0.133 3.827 3.960 0.000 0.000 0.220 231 G HA3 -0.133 3.827 3.960 0.000 0.000 0.220 231 G C 1.465 176.398 174.900 0.055 0.000 1.125 231 G CA 1.578 46.727 45.100 0.083 0.000 0.755 231 G HN 0.902 nan 8.290 nan 0.000 0.565 232 E N 0.979 121.194 120.200 0.025 0.000 2.478 232 E HA -0.063 4.287 4.350 0.000 0.000 0.198 232 E C 0.928 177.544 176.600 0.027 0.000 1.046 232 E CA 0.005 56.416 56.400 0.020 0.000 0.870 232 E CB -0.202 29.490 29.700 -0.013 0.000 0.818 232 E HN 0.314 nan 8.360 nan 0.000 0.527 233 R N 1.613 122.130 120.500 0.028 0.000 3.701 233 R HA 0.147 4.487 4.340 0.000 0.000 0.210 233 R C 0.801 177.116 176.300 0.026 0.000 1.598 233 R CA -0.021 56.090 56.100 0.019 0.000 1.427 233 R CB 0.147 30.457 30.300 0.018 0.000 1.339 233 R HN 0.250 nan 8.270 nan 0.000 0.720 234 E N 0.869 121.084 120.200 0.026 0.000 2.072 234 E HA -0.163 4.187 4.350 0.000 0.000 0.190 234 E C 1.387 177.991 176.600 0.007 0.000 0.982 234 E CA 0.925 57.352 56.400 0.045 0.000 0.803 234 E CB 0.084 29.823 29.700 0.064 0.000 0.755 234 E HN 0.459 nan 8.360 nan 0.000 0.453 235 L N 0.865 122.070 121.223 -0.031 0.000 2.042 235 L HA -0.222 4.118 4.340 0.000 0.000 0.210 235 L C 2.559 179.422 176.870 -0.012 0.000 1.076 235 L CA 1.231 56.048 54.840 -0.038 0.000 0.749 235 L CB -0.235 41.792 42.059 -0.053 0.000 0.893 235 L HN 0.092 nan 8.230 nan 0.000 0.432 236 E N -0.485 119.714 120.200 -0.003 0.000 2.208 236 E HA -0.178 4.172 4.350 0.000 0.000 0.193 236 E C 2.236 178.846 176.600 0.017 0.000 0.988 236 E CA 0.804 57.208 56.400 0.006 0.000 0.828 236 E CB 0.095 29.799 29.700 0.007 0.000 0.763 236 E HN 0.325 nan 8.360 nan 0.000 0.478 237 Q N -0.210 119.607 119.800 0.028 0.000 2.167 237 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 237 Q C 2.282 178.305 176.000 0.038 0.000 0.970 237 Q CA 0.938 56.764 55.803 0.039 0.000 0.855 237 Q CB -0.019 28.754 28.738 0.058 0.000 0.911 237 Q HN 0.437 nan 8.270 nan 0.000 0.438 238 I N 0.533 121.124 120.570 0.034 0.000 2.202 238 I HA -0.237 3.933 4.170 0.000 0.000 0.242 238 I C 2.314 178.443 176.117 0.020 0.000 1.091 238 I CA 1.097 62.415 61.300 0.031 0.000 1.368 238 I CB -0.307 37.704 38.000 0.019 0.000 1.058 238 I HN 0.057 nan 8.210 nan 0.000 0.410 239 A N -0.898 121.929 122.820 0.012 0.000 1.968 239 A HA -0.159 4.161 4.320 0.000 0.000 0.217 239 A C 0.894 178.484 177.584 0.011 0.000 1.169 239 A CA 1.518 53.559 52.037 0.008 0.000 0.638 239 A CB -0.073 18.928 19.000 0.002 0.000 0.812 239 A HN 0.409 nan 8.150 nan 0.000 0.446 240 D N -1.299 119.109 120.400 0.015 0.000 2.668 240 D HA 0.127 4.767 4.640 0.000 0.000 0.247 240 D C -0.382 175.928 176.300 0.017 0.000 1.268 240 D CA -0.444 53.564 54.000 0.014 0.000 0.842 240 D CB -0.095 40.712 40.800 0.012 0.000 1.399 240 D HN 0.257 nan 8.370 nan 0.000 0.530 241 R N 0.895 121.407 120.500 0.019 0.000 2.481 241 R HA 0.290 4.630 4.340 0.000 0.000 0.291 241 R C 0.333 176.639 176.300 0.009 0.000 0.934 241 R CA 0.761 56.871 56.100 0.018 0.000 1.116 241 R CB 0.254 30.564 30.300 0.017 0.000 0.895 241 R HN 0.366 nan 8.270 nan 0.000 0.410 242 G N 0.780 109.585 108.800 0.008 0.000 2.932 242 G HA2 0.100 4.060 3.960 0.000 0.000 0.283 242 G HA3 0.100 4.060 3.960 0.000 0.000 0.283 242 G C 0.429 175.304 174.900 -0.043 0.000 1.336 242 G CA -0.289 44.809 45.100 -0.003 0.000 1.056 242 G HN 0.576 nan 8.290 nan 0.000 0.522 243 T N -0.421 114.082 114.554 -0.085 0.000 2.929 243 T HA -0.041 4.309 4.350 0.000 0.000 0.271 243 T C 2.529 177.056 174.700 -0.288 0.000 1.085 243 T CA 2.293 64.266 62.100 -0.212 0.000 1.125 243 T CB -0.514 68.174 68.868 -0.299 0.000 0.874 243 T HN 0.649 nan 8.240 nan 0.000 0.494 244 A N 1.059 123.808 122.820 -0.119 0.000 1.865 244 A HA 0.161 4.481 4.320 0.000 0.000 0.217 244 A C 2.717 180.298 177.584 -0.005 0.000 1.191 244 A CA 2.030 54.074 52.037 0.013 0.000 0.623 244 A CB -1.340 17.759 19.000 0.164 0.000 0.826 244 A HN 0.634 nan 8.150 nan 0.000 0.444 245 A N -0.517 122.306 122.820 0.006 0.000 1.969 245 A HA -0.119 4.202 4.320 0.000 0.000 0.218 245 A C 1.923 179.500 177.584 -0.010 0.000 1.169 245 A CA 1.535 53.588 52.037 0.026 0.000 0.635 245 A CB -0.446 18.578 19.000 0.040 0.000 0.810 245 A HN 0.656 nan 8.150 nan 0.000 0.445 246 E N -0.373 119.790 120.200 -0.061 0.000 2.046 246 E HA -0.150 4.200 4.350 0.000 0.000 0.190 246 E C 2.308 178.816 176.600 -0.154 0.000 0.982 246 E CA 0.970 57.314 56.400 -0.094 0.000 0.800 246 E CB -0.165 29.472 29.700 -0.106 0.000 0.756 246 E HN 0.548 nan 8.360 nan 0.000 0.449 247 R N 0.689 121.071 120.500 -0.197 0.000 2.092 247 R HA -0.062 4.278 4.340 0.000 0.000 0.231 247 R C 2.382 178.597 176.300 -0.142 0.000 1.119 247 R CA 1.024 56.987 56.100 -0.229 0.000 0.970 247 R CB -0.293 29.842 30.300 -0.276 0.000 0.864 247 R HN 0.089 nan 8.270 nan 0.000 0.440 248 A N 1.542 124.333 122.820 -0.048 0.000 1.858 248 A HA -0.138 4.182 4.320 0.000 0.000 0.216 248 A C 2.422 180.083 177.584 0.128 0.000 1.190 248 A CA 1.756 53.827 52.037 0.055 0.000 0.617 248 A CB -0.796 18.267 19.000 0.104 0.000 0.827 248 A HN 0.385 nan 8.150 nan 0.000 0.443 249 A N -0.450 122.405 122.820 0.060 0.000 1.908 249 A HA -0.062 4.258 4.320 0.000 0.000 0.218 249 A C 2.170 179.719 177.584 -0.057 0.000 1.181 249 A CA 1.606 53.676 52.037 0.056 0.000 0.627 249 A CB -0.597 18.415 19.000 0.019 0.000 0.818 249 A HN 0.482 nan 8.150 nan 0.000 0.445 250 L N -2.167 118.904 121.223 -0.254 0.000 2.156 250 L HA -0.069 4.271 4.340 0.000 0.000 0.208 250 L C 2.395 178.803 176.870 -0.770 0.000 1.095 250 L CA 1.006 55.458 54.840 -0.647 0.000 0.770 250 L CB -0.483 40.998 42.059 -0.962 0.000 0.914 250 L HN 0.511 nan 8.230 nan 0.000 0.439 251 F N 0.149 119.747 119.950 -0.586 0.000 2.091 251 F HA -0.273 4.255 4.527 0.000 0.000 0.299 251 F C 1.945 177.441 175.800 -0.508 0.000 1.103 251 F CA 1.741 59.403 58.000 -0.564 0.000 1.228 251 F CB -0.377 38.240 39.000 -0.639 0.000 0.984 251 F HN -0.012 nan 8.300 nan 0.000 0.477 252 W N 0.219 121.496 121.300 -0.040 0.000 2.453 252 W HA 0.034 4.695 4.660 0.000 0.000 0.289 252 W C 2.789 179.190 176.519 -0.196 0.000 1.215 252 W CA 0.950 58.227 57.345 -0.113 0.000 1.297 252 W CB -0.462 28.939 29.460 -0.099 0.000 1.113 252 W HN -0.138 nan 8.180 nan 0.000 0.551 253 R N -0.191 120.323 120.500 0.024 0.000 2.073 253 R HA -0.194 4.147 4.340 0.000 0.000 0.234 253 R C 1.940 178.353 176.300 0.189 0.000 1.134 253 R CA 2.132 58.282 56.100 0.082 0.000 0.952 253 R CB -0.690 29.648 30.300 0.063 0.000 0.850 253 R HN 0.108 nan 8.270 nan 0.000 0.433 254 W N 0.288 121.515 121.300 -0.121 0.000 2.374 254 W HA -0.028 4.632 4.660 0.000 0.000 0.288 254 W C 2.165 178.554 176.519 -0.216 0.000 1.218 254 W CA 1.055 58.301 57.345 -0.166 0.000 1.245 254 W CB -1.127 28.205 29.460 -0.214 0.000 1.126 254 W HN 0.137 nan 8.180 nan 0.000 0.545 255 T N 0.673 115.155 114.554 -0.121 0.000 2.732 255 T HA -0.114 4.236 4.350 0.000 0.000 0.261 255 T C 1.673 176.382 174.700 0.014 0.000 1.040 255 T CA 1.968 63.957 62.100 -0.184 0.000 1.145 255 T CB -0.267 68.311 68.868 -0.483 0.000 0.866 255 T HN 0.213 nan 8.240 nan 0.000 0.427 256 M N -1.018 118.639 119.600 0.095 0.000 2.347 256 M HA 0.597 5.078 4.480 0.000 0.000 0.324 256 M C 1.233 177.689 176.300 0.260 0.000 1.028 256 M CA 0.227 55.628 55.300 0.169 0.000 0.988 256 M CB 1.091 33.801 32.600 0.183 0.000 1.528 256 M HN 0.286 nan 8.290 nan 0.000 0.550 257 G N 2.099 111.030 108.800 0.219 0.000 2.176 257 G HA2 -0.258 3.702 3.960 0.000 0.000 0.253 257 G HA3 -0.258 3.702 3.960 0.000 0.000 0.253 257 G C -0.226 174.903 174.900 0.382 0.000 0.979 257 G CA 0.452 45.712 45.100 0.267 0.000 0.641 257 G HN 0.866 nan 8.290 nan 0.000 0.530 258 F N -0.446 119.567 119.950 0.104 0.000 2.779 258 F HA 0.760 5.288 4.527 0.000 0.000 0.316 258 F C -0.881 174.983 175.800 0.107 0.000 1.164 258 F CA -1.167 56.890 58.000 0.095 0.000 0.924 258 F CB 0.678 39.722 39.000 0.074 0.000 1.348 258 F HN 0.460 nan 8.300 nan 0.000 0.467 259 N N 1.041 119.734 118.700 -0.011 0.000 3.106 259 N HA 0.717 5.457 4.740 0.000 0.000 0.253 259 N C -1.882 173.652 175.510 0.041 0.000 1.506 259 N CA -0.591 52.407 53.050 -0.088 0.000 0.876 259 N CB 1.782 40.296 38.487 0.044 0.000 1.452 259 N HN 1.115 nan 8.380 nan 0.000 0.542 260 A N -0.120 122.716 122.820 0.027 0.000 2.373 260 A HA 0.828 5.148 4.320 0.000 0.000 0.291 260 A C 0.063 177.718 177.584 0.118 0.000 1.171 260 A CA -0.196 51.915 52.037 0.123 0.000 0.922 260 A CB 0.635 19.676 19.000 0.069 0.000 1.400 260 A HN 0.858 nan 8.150 nan 0.000 0.474 261 T N -3.245 111.387 114.554 0.131 0.000 2.949 261 T HA 0.439 4.789 4.350 0.000 0.000 0.287 261 T C 0.916 175.685 174.700 0.115 0.000 1.034 261 T CA -0.078 62.086 62.100 0.107 0.000 1.018 261 T CB 0.924 69.850 68.868 0.097 0.000 1.135 261 T HN 0.480 nan 8.240 nan 0.000 0.532 262 M N 0.379 120.052 119.600 0.121 0.000 2.149 262 M HA -0.031 4.449 4.480 0.000 0.000 0.261 262 M C 2.132 178.565 176.300 0.222 0.000 1.064 262 M CA 1.803 57.205 55.300 0.169 0.000 1.102 262 M CB -0.794 31.891 32.600 0.142 0.000 1.369 262 M HN 0.896 nan 8.290 nan 0.000 0.408 263 E N -1.381 118.909 120.200 0.150 0.000 2.051 263 E HA -0.083 4.267 4.350 0.000 0.000 0.189 263 E C 1.949 178.638 176.600 0.148 0.000 0.979 263 E CA 1.071 57.557 56.400 0.143 0.000 0.803 263 E CB -0.467 29.275 29.700 0.070 0.000 0.761 263 E HN 0.605 nan 8.360 nan 0.000 0.451 264 G N 1.376 110.246 108.800 0.117 0.000 2.422 264 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 264 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 264 G C 1.518 176.510 174.900 0.154 0.000 1.140 264 G CA 0.588 45.752 45.100 0.107 0.000 0.775 264 G HN 0.301 nan 8.290 nan 0.000 0.545 265 I N 0.920 121.553 120.570 0.104 0.000 2.315 265 I HA -0.177 3.993 4.170 0.000 0.000 0.251 265 I C 2.312 178.282 176.117 -0.244 0.000 1.125 265 I CA 1.225 62.491 61.300 -0.057 0.000 1.392 265 I CB -0.392 37.426 38.000 -0.302 0.000 1.065 265 I HN 0.306 nan 8.210 nan 0.000 0.424 266 H N -0.499 118.524 119.070 -0.080 0.000 2.495 266 H HA 0.070 4.627 4.556 0.000 0.000 0.287 266 H C 2.242 177.545 175.328 -0.043 0.000 1.033 266 H CA 1.004 56.976 56.048 -0.125 0.000 1.307 266 H CB -0.050 29.635 29.762 -0.129 0.000 1.401 266 H HN 0.298 nan 8.280 nan 0.000 0.555 267 R N -0.559 119.996 120.500 0.091 0.000 2.075 267 R HA -0.100 4.240 4.340 0.000 0.000 0.226 267 R C 1.568 177.977 176.300 0.181 0.000 1.114 267 R CA 1.144 57.320 56.100 0.126 0.000 0.972 267 R CB -0.340 30.005 30.300 0.075 0.000 0.869 267 R HN 0.370 nan 8.270 nan 0.000 0.437 268 W N 1.400 122.739 121.300 0.065 0.000 2.335 268 W HA -0.208 4.453 4.660 0.000 0.000 0.311 268 W C 2.623 179.153 176.519 0.018 0.000 1.213 268 W CA 1.309 58.685 57.345 0.052 0.000 1.274 268 W CB -0.339 29.100 29.460 -0.036 0.000 1.148 268 W HN 0.191 nan 8.180 nan 0.000 0.498 269 A N 0.181 123.077 122.820 0.128 0.000 1.865 269 A HA -0.245 4.076 4.320 0.000 0.000 0.217 269 A C 1.937 179.510 177.584 -0.017 0.000 1.191 269 A CA 1.894 53.901 52.037 -0.050 0.000 0.623 269 A CB -1.102 17.737 19.000 -0.269 0.000 0.826 269 A HN 0.368 nan 8.150 nan 0.000 0.444 270 I N -2.327 118.230 120.570 -0.022 0.000 2.315 270 I HA -0.243 3.927 4.170 0.000 0.000 0.248 270 I C 2.267 178.294 176.117 -0.151 0.000 1.117 270 I CA 1.344 62.577 61.300 -0.112 0.000 1.404 270 I CB -0.091 37.809 38.000 -0.168 0.000 1.071 270 I HN 0.617 nan 8.210 nan 0.000 0.419 271 W N -0.116 121.179 121.300 -0.008 0.000 2.443 271 W HA -0.173 4.487 4.660 0.000 0.000 0.296 271 W C 2.450 178.922 176.519 -0.078 0.000 1.202 271 W CA 0.772 58.086 57.345 -0.052 0.000 1.312 271 W CB -0.296 29.119 29.460 -0.075 0.000 1.120 271 W HN 0.120 nan 8.180 nan 0.000 0.536 272 M N 1.145 120.898 119.600 0.254 0.000 2.082 272 M HA -0.191 4.289 4.480 0.000 0.000 0.258 272 M C 2.108 178.490 176.300 0.136 0.000 1.069 272 M CA 2.548 57.991 55.300 0.238 0.000 1.102 272 M CB -0.952 31.811 32.600 0.272 0.000 1.336 272 M HN -0.031 nan 8.290 nan 0.000 0.404 273 A N -0.670 122.198 122.820 0.079 0.000 1.858 273 A HA -0.118 4.202 4.320 0.000 0.000 0.216 273 A C 2.204 179.802 177.584 0.022 0.000 1.190 273 A CA 2.544 54.614 52.037 0.055 0.000 0.617 273 A CB -1.738 17.274 19.000 0.020 0.000 0.827 273 A HN 0.738 nan 8.150 nan 0.000 0.443 274 V N -1.835 118.054 119.914 -0.042 0.000 2.626 274 V HA -0.107 4.013 4.120 0.000 0.000 0.252 274 V C 2.123 178.191 176.094 -0.043 0.000 1.067 274 V CA 1.880 64.146 62.300 -0.056 0.000 1.081 274 V CB -0.837 30.880 31.823 -0.176 0.000 0.686 274 V HN 0.427 nan 8.190 nan 0.000 0.468 275 L N -0.262 120.882 121.223 -0.131 0.000 2.275 275 L HA -0.055 4.286 4.340 0.000 0.000 0.215 275 L C 2.603 179.394 176.870 -0.132 0.000 1.119 275 L CA 0.880 55.532 54.840 -0.313 0.000 0.790 275 L CB -0.464 40.955 42.059 -1.067 0.000 0.919 275 L HN 0.258 nan 8.230 nan 0.000 0.443 276 V N 0.151 120.085 119.914 0.032 0.000 2.219 276 V HA -0.357 3.763 4.120 0.000 0.000 0.248 276 V C 2.610 178.799 176.094 0.158 0.000 1.053 276 V CA 2.714 65.116 62.300 0.170 0.000 1.009 276 V CB -1.073 30.843 31.823 0.155 0.000 0.636 276 V HN 0.669 nan 8.190 nan 0.000 0.445 277 T N -2.364 112.277 114.554 0.147 0.000 3.043 277 T HA 0.088 4.439 4.350 0.000 0.000 0.263 277 T C 1.818 176.706 174.700 0.313 0.000 1.094 277 T CA 0.680 62.896 62.100 0.193 0.000 1.127 277 T CB -0.210 68.767 68.868 0.182 0.000 0.905 277 T HN 0.301 nan 8.240 nan 0.000 0.490 278 L N 1.890 123.260 121.223 0.245 0.000 2.005 278 L HA -0.076 4.264 4.340 0.000 0.000 0.207 278 L C 3.330 180.385 176.870 0.308 0.000 1.072 278 L CA 1.925 56.914 54.840 0.248 0.000 0.744 278 L CB -1.092 40.998 42.059 0.052 0.000 0.895 278 L HN 0.477 nan 8.230 nan 0.000 0.433 279 T N -3.138 111.571 114.554 0.259 0.000 2.821 279 T HA -0.092 4.259 4.350 0.000 0.000 0.267 279 T C 1.936 176.806 174.700 0.284 0.000 1.046 279 T CA 0.927 63.241 62.100 0.356 0.000 1.139 279 T CB -1.026 68.128 68.868 0.478 0.000 0.871 279 T HN 0.388 nan 8.240 nan 0.000 0.454 280 G N 1.513 110.451 108.800 0.230 0.000 2.446 280 G HA2 0.006 3.966 3.960 0.000 0.000 0.217 280 G HA3 0.006 3.966 3.960 0.000 0.000 0.217 280 G C 1.749 176.693 174.900 0.073 0.000 1.168 280 G CA 0.742 45.929 45.100 0.145 0.000 0.771 280 G HN 0.665 nan 8.290 nan 0.000 0.551 281 G N 0.752 109.603 108.800 0.084 0.000 2.422 281 G HA2 -0.121 3.840 3.960 0.000 0.000 0.218 281 G HA3 -0.121 3.840 3.960 0.000 0.000 0.218 281 G C 1.779 176.617 174.900 -0.105 0.000 1.146 281 G CA 0.764 45.714 45.100 -0.250 0.000 0.769 281 G HN 0.455 nan 8.290 nan 0.000 0.547 282 I N 1.212 121.893 120.570 0.184 0.000 2.179 282 I HA -0.086 4.085 4.170 0.000 0.000 0.242 282 I C 3.116 179.111 176.117 -0.204 0.000 1.088 282 I CA 1.073 62.336 61.300 -0.061 0.000 1.357 282 I CB -0.524 37.187 38.000 -0.483 0.000 1.051 282 I HN 0.233 nan 8.210 nan 0.000 0.409 283 G N 1.476 110.192 108.800 -0.140 0.000 2.446 283 G HA2 -0.222 3.739 3.960 0.000 0.000 0.217 283 G HA3 -0.222 3.739 3.960 0.000 0.000 0.217 283 G C 1.573 176.505 174.900 0.054 0.000 1.168 283 G CA 0.650 45.738 45.100 -0.020 0.000 0.771 283 G HN 0.193 nan 8.290 nan 0.000 0.551 284 I N 0.463 121.041 120.570 0.012 0.000 2.252 284 I HA -0.051 4.119 4.170 0.000 0.000 0.245 284 I C 2.628 178.789 176.117 0.075 0.000 1.102 284 I CA 0.635 61.951 61.300 0.027 0.000 1.385 284 I CB -1.189 36.733 38.000 -0.131 0.000 1.064 284 I HN 0.149 nan 8.210 nan 0.000 0.414 285 L N 0.808 122.017 121.223 -0.023 0.000 2.083 285 L HA -0.126 4.214 4.340 0.000 0.000 0.209 285 L C 2.256 179.162 176.870 0.061 0.000 1.083 285 L CA 1.692 56.522 54.840 -0.017 0.000 0.752 285 L CB -0.576 41.442 42.059 -0.068 0.000 0.899 285 L HN 0.124 nan 8.230 nan 0.000 0.433 286 L N -1.192 120.097 121.223 0.111 0.000 2.376 286 L HA -0.011 4.329 4.340 0.000 0.000 0.219 286 L C 0.899 177.860 176.870 0.151 0.000 1.133 286 L CA 0.019 54.949 54.840 0.150 0.000 0.816 286 L CB -0.377 41.840 42.059 0.263 0.000 0.933 286 L HN 0.056 nan 8.230 nan 0.000 0.449 287 S N 0.214 116.051 115.700 0.230 0.000 2.430 287 S HA 0.382 4.852 4.470 0.000 0.000 0.282 287 S C 1.074 175.631 174.600 -0.072 0.000 1.186 287 S CA 0.432 58.699 58.200 0.112 0.000 1.060 287 S CB 0.857 64.156 63.200 0.164 0.000 0.966 287 S HN 0.556 nan 8.310 nan 0.000 0.501 288 G N 3.129 111.911 108.800 -0.029 0.000 2.268 288 G HA2 -0.354 3.607 3.960 0.000 0.000 0.240 288 G HA3 -0.354 3.607 3.960 0.000 0.000 0.240 288 G C 1.031 175.932 174.900 0.002 0.000 1.010 288 G CA 0.808 45.944 45.100 0.060 0.000 0.618 288 G HN 0.797 nan 8.290 nan 0.000 0.516 289 T N -2.415 112.136 114.554 -0.006 0.000 2.953 289 T HA 0.397 4.748 4.350 0.000 0.000 0.247 289 T C 2.074 176.759 174.700 -0.025 0.000 1.029 289 T CA 1.993 64.087 62.100 -0.011 0.000 1.144 289 T CB 0.168 69.039 68.868 0.005 0.000 0.870 289 T HN 0.616 nan 8.240 nan 0.000 0.446 290 V N 0.193 120.081 119.914 -0.043 0.000 3.219 290 V HA 0.381 4.502 4.120 0.000 0.000 0.240 290 V C 0.272 176.287 176.094 -0.132 0.000 1.222 290 V CA -0.057 62.211 62.300 -0.053 0.000 1.181 290 V CB 1.145 32.956 31.823 -0.020 0.000 0.941 290 V HN 0.322 nan 8.190 nan 0.000 0.471 291 V N 1.214 120.967 119.914 -0.269 0.000 2.407 291 V HA 0.404 4.524 4.120 0.000 0.000 0.291 291 V C 0.224 176.076 176.094 -0.404 0.000 1.018 291 V CA -0.416 61.582 62.300 -0.503 0.000 0.842 291 V CB 1.585 32.619 31.823 -1.315 0.000 0.996 291 V HN 0.279 nan 8.190 nan 0.000 0.426 292 D N 2.381 122.635 120.400 -0.242 0.000 2.249 292 D HA 0.018 4.658 4.640 0.000 0.000 0.205 292 D C 0.642 176.857 176.300 -0.141 0.000 0.962 292 D CA 1.033 54.951 54.000 -0.138 0.000 0.860 292 D CB 0.406 41.141 40.800 -0.109 0.000 0.955 292 D HN 0.502 nan 8.370 nan 0.000 0.505 293 N N -0.552 118.027 118.700 -0.202 0.000 2.571 293 N HA -0.001 4.739 4.740 0.000 0.000 0.286 293 N C -0.152 175.348 175.510 -0.017 0.000 1.138 293 N CA -0.399 52.618 53.050 -0.055 0.000 0.859 293 N CB 0.413 38.908 38.487 0.014 0.000 1.414 293 N HN -0.126 nan 8.380 nan 0.000 0.529 294 W N 1.868 123.309 121.300 0.235 0.000 2.363 294 W HA -0.119 4.541 4.660 0.000 0.000 0.296 294 W C 1.840 178.568 176.519 0.348 0.000 1.212 294 W CA 0.631 58.162 57.345 0.309 0.000 1.260 294 W CB -0.295 29.342 29.460 0.295 0.000 1.131 294 W HN 0.677 nan 8.180 nan 0.000 0.530 295 Y N 0.650 121.121 120.300 0.286 0.000 2.128 295 Y HA -0.291 4.260 4.550 0.000 0.000 0.284 295 Y C 2.211 178.069 175.900 -0.069 0.000 1.154 295 Y CA 2.107 60.091 58.100 -0.193 0.000 1.149 295 Y CB -0.817 37.461 38.460 -0.304 0.000 0.976 295 Y HN -0.219 nan 8.280 nan 0.000 0.505 296 V N -0.647 119.281 119.914 0.023 0.000 2.295 296 V HA -0.306 3.814 4.120 0.000 0.000 0.246 296 V C 2.107 178.176 176.094 -0.041 0.000 1.049 296 V CA 2.004 64.264 62.300 -0.067 0.000 1.024 296 V CB -1.145 30.696 31.823 0.030 0.000 0.648 296 V HN 0.720 nan 8.190 nan 0.000 0.447 297 W N 1.427 122.672 121.300 -0.091 0.000 2.318 297 W HA -0.183 4.477 4.660 0.000 0.000 0.313 297 W C 2.319 178.861 176.519 0.039 0.000 1.221 297 W CA 2.145 59.467 57.345 -0.037 0.000 1.266 297 W CB -0.702 28.722 29.460 -0.061 0.000 1.150 297 W HN 0.253 nan 8.180 nan 0.000 0.496 298 G N -0.501 108.474 108.800 0.292 0.000 2.443 298 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 298 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 298 G C 1.397 176.209 174.900 -0.147 0.000 1.131 298 G CA 0.830 46.031 45.100 0.168 0.000 0.775 298 G HN 0.269 nan 8.290 nan 0.000 0.547 299 Q N 0.651 120.255 119.800 -0.327 0.000 2.119 299 Q HA -0.010 4.330 4.340 0.000 0.000 0.201 299 Q C 1.914 177.694 176.000 -0.367 0.000 0.972 299 Q CA 0.738 56.305 55.803 -0.393 0.000 0.847 299 Q CB -0.223 28.255 28.738 -0.433 0.000 0.903 299 Q HN 0.469 nan 8.270 nan 0.000 0.433 300 N N -0.214 118.278 118.700 -0.347 0.000 2.398 300 N HA -0.063 4.678 4.740 0.000 0.000 0.188 300 N C -0.125 175.169 175.510 -0.359 0.000 1.122 300 N CA 0.141 52.993 53.050 -0.329 0.000 0.866 300 N CB 0.161 38.478 38.487 -0.283 0.000 0.970 300 N HN 0.254 nan 8.380 nan 0.000 0.462 301 H N -0.711 118.038 119.070 -0.535 0.000 3.538 301 H HA -0.182 4.374 4.556 0.000 0.000 0.237 301 H C 0.966 175.616 175.328 -1.131 0.000 1.048 301 H CA 1.378 57.014 56.048 -0.686 0.000 1.204 301 H CB -1.260 28.302 29.762 -0.333 0.000 1.226 301 H HN 0.471 nan 8.280 nan 0.000 0.318 302 G N -1.970 106.247 108.800 -0.971 0.000 5.569 302 G HA2 0.639 4.599 3.960 0.000 0.000 0.192 302 G HA3 0.639 4.599 3.960 0.000 0.000 0.192 302 G C -0.044 174.618 174.900 -0.396 0.000 0.708 302 G CA 0.669 45.352 45.100 -0.694 0.000 0.628 302 G HN 0.690 nan 8.290 nan 0.000 0.345 303 M N 0.000 119.310 119.600 -0.484 0.000 2.572 303 M HA 0.000 4.480 4.480 0.000 0.000 0.227 303 M CA 0.000 nan 55.300 nan 0.000 0.988 303 M CB 0.000 nan 32.600 nan 0.000 1.302 303 M HN 0.000 nan 8.290 nan 0.000 0.411