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 3g72_1_B DATA FIRST_RESID 1 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSRLYTAcVY HKLFDASDSS SYKHNGTELT LRYSTGTVSG FLSQDIITVG DATA SEQUENCE GITVTQMFGE VTEMPALPFM LAEFDGVVGM GFIEQAIGRV TPIFDNIISQ DATA SEQUENCE GVLKEDVFSF YYNRDSXXXX SLGGQIVLGG SDPQHYEGNF HYINLIKTGV DATA SEQUENCE WQIQMKGVSV GSSTLLcEDG cLALVDTGAS YISGSTSSIE KLMEALGAKK DATA SEQUENCE RLFDYVVKcN EGPTLPDISF HLGGKEYTLT SADYVFQESY SSKKLcTLAI DATA SEQUENCE HAMDIPPPTG PTWALGATFI RKFYTEFDRR NNRIGFALAR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.872 176.870 0.004 0.000 1.165 1 L CA 0.000 54.841 54.840 0.002 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 T N -1.560 112.996 114.554 0.004 0.000 2.901 2 T HA 0.703 4.993 4.350 -0.101 0.000 0.293 2 T C -0.247 174.458 174.700 0.007 0.000 1.084 2 T CA -0.784 61.320 62.100 0.007 0.000 1.008 2 T CB 1.892 70.765 68.868 0.008 0.000 1.170 2 T HN 0.500 nan 8.240 nan 0.000 0.509 3 L N 1.137 122.366 121.223 0.010 0.000 3.062 3 L HA 0.455 4.735 4.340 -0.101 0.000 0.255 3 L C 1.671 178.548 176.870 0.012 0.000 1.274 3 L CA -0.193 54.653 54.840 0.010 0.000 1.047 3 L CB -0.286 41.779 42.059 0.010 0.000 1.402 3 L HN 1.248 nan 8.230 nan 0.000 0.550 4 G N 1.030 109.838 108.800 0.013 0.000 2.168 4 G HA2 -0.351 3.548 3.960 -0.101 0.000 0.263 4 G HA3 -0.351 3.548 3.960 -0.101 0.000 0.263 4 G C 0.477 175.390 174.900 0.022 0.000 0.977 4 G CA 0.619 45.729 45.100 0.016 0.000 0.659 4 G HN 0.509 nan 8.290 nan 0.000 0.533 5 N N -0.091 118.623 118.700 0.023 0.000 2.305 5 N HA 0.233 4.912 4.740 -0.101 0.000 0.248 5 N C 0.071 175.601 175.510 0.033 0.000 1.290 5 N CA 0.455 53.522 53.050 0.029 0.000 0.873 5 N CB 0.653 39.155 38.487 0.025 0.000 1.261 5 N HN 0.189 nan 8.380 nan 0.000 0.504 6 T N 0.422 114.995 114.554 0.033 0.000 2.806 6 T HA 0.463 4.753 4.350 -0.101 0.000 0.290 6 T C 0.210 174.939 174.700 0.049 0.000 0.966 6 T CA -0.230 61.891 62.100 0.035 0.000 1.060 6 T CB 1.207 70.091 68.868 0.026 0.000 0.927 6 T HN 0.295 nan 8.240 nan 0.000 0.485 7 T N -0.531 114.055 114.554 0.053 0.000 2.887 7 T HA 0.787 5.076 4.350 -0.101 0.000 0.292 7 T C -0.517 174.215 174.700 0.054 0.000 1.087 7 T CA -0.926 61.214 62.100 0.067 0.000 1.009 7 T CB 2.037 70.954 68.868 0.082 0.000 1.203 7 T HN 0.448 nan 8.240 nan 0.000 0.518 8 S N 0.145 115.879 115.700 0.057 0.000 2.570 8 S HA 0.818 5.227 4.470 -0.101 0.000 0.286 8 S C -0.904 173.705 174.600 0.015 0.000 1.099 8 S CA -0.382 57.838 58.200 0.034 0.000 0.913 8 S CB 1.242 64.460 63.200 0.030 0.000 1.085 8 S HN 1.485 nan 8.310 nan 0.000 0.480 9 S N 1.638 117.336 115.700 -0.004 0.000 2.588 9 S HA 0.846 5.255 4.470 -0.101 0.000 0.275 9 S C -1.500 173.062 174.600 -0.063 0.000 1.130 9 S CA -0.676 57.502 58.200 -0.037 0.000 0.855 9 S CB 1.409 64.616 63.200 0.011 0.000 1.116 9 S HN 0.713 nan 8.310 nan 0.000 0.472 10 V N 2.412 122.248 119.914 -0.130 0.000 2.577 10 V HA 0.454 4.513 4.120 -0.101 0.000 0.303 10 V C -0.762 175.284 176.094 -0.081 0.000 1.042 10 V CA -0.819 61.408 62.300 -0.122 0.000 0.872 10 V CB 1.658 33.316 31.823 -0.274 0.000 0.998 10 V HN 0.864 nan 8.190 nan 0.000 0.423 11 I N 5.428 125.994 120.570 -0.007 0.000 2.474 11 I HA 0.375 4.484 4.170 -0.101 0.000 0.287 11 I C 0.017 176.148 176.117 0.022 0.000 1.048 11 I CA 0.033 61.344 61.300 0.018 0.000 1.383 11 I CB 1.111 39.132 38.000 0.036 0.000 1.412 11 I HN 0.401 nan 8.210 nan 0.000 0.531 12 L N 5.023 126.257 121.223 0.019 0.000 2.334 12 L HA 0.473 4.753 4.340 -0.101 0.000 0.273 12 L C 0.280 177.089 176.870 -0.102 0.000 1.013 12 L CA -0.590 54.247 54.840 -0.005 0.000 0.816 12 L CB 1.946 44.057 42.059 0.087 0.000 1.278 12 L HN 0.498 nan 8.230 nan 0.000 0.431 13 T N 1.309 115.670 114.554 -0.321 0.000 2.829 13 T HA 0.170 4.460 4.350 -0.101 0.000 0.282 13 T C -0.195 174.168 174.700 -0.561 0.000 0.990 13 T CA -0.378 61.462 62.100 -0.434 0.000 1.028 13 T CB 0.758 69.262 68.868 -0.607 0.000 0.951 13 T HN 0.553 nan 8.240 nan 0.000 0.460 14 N N 2.530 120.983 118.700 -0.411 0.000 2.485 14 N HA 0.205 4.884 4.740 -0.101 0.000 0.243 14 N C -1.326 173.988 175.510 -0.328 0.000 0.987 14 N CA -0.539 52.114 53.050 -0.661 0.000 0.940 14 N CB 0.433 38.572 38.487 -0.582 0.000 1.122 14 N HN 0.516 nan 8.380 nan 0.000 0.509 15 Y N 6.809 126.904 120.300 -0.342 0.000 2.404 15 Y HA 0.157 4.644 4.550 -0.105 0.000 0.344 15 Y C 0.814 176.612 175.900 -0.170 0.000 0.970 15 Y CA -0.917 57.111 58.100 -0.118 0.000 1.180 15 Y CB 0.248 38.778 38.460 0.116 0.000 1.138 15 Y HN 0.690 nan 8.280 nan 0.000 0.510 16 M N 3.026 122.366 119.600 -0.433 0.000 2.436 16 M HA -0.355 4.065 4.480 -0.101 0.000 0.197 16 M C -0.409 175.694 176.300 -0.328 0.000 0.442 16 M CA 1.683 56.694 55.300 -0.480 0.000 0.473 16 M CB -1.838 30.302 32.600 -0.768 0.000 1.685 16 M HN 0.678 nan 8.290 nan 0.000 0.835 17 D N -1.200 119.048 120.400 -0.254 0.000 3.079 17 D HA -0.168 4.412 4.640 -0.101 0.000 0.214 17 D C 1.043 177.357 176.300 0.023 0.000 1.145 17 D CA 2.027 56.014 54.000 -0.021 0.000 0.958 17 D CB -1.363 39.640 40.800 0.338 0.000 1.117 17 D HN 0.985 nan 8.370 nan 0.000 0.416 18 T N -4.365 110.076 114.554 -0.187 0.000 2.954 18 T HA 0.204 4.494 4.350 -0.101 0.000 0.252 18 T C 0.600 175.267 174.700 -0.054 0.000 0.983 18 T CA -0.146 61.868 62.100 -0.143 0.000 0.941 18 T CB 0.783 69.526 68.868 -0.209 0.000 1.141 18 T HN 0.096 nan 8.240 nan 0.000 0.500 19 Q N 0.466 120.217 119.800 -0.080 0.000 2.275 19 Q HA 0.465 4.745 4.340 -0.101 0.000 0.266 19 Q C -1.995 173.993 176.000 -0.020 0.000 1.002 19 Q CA -0.624 55.276 55.803 0.161 0.000 0.761 19 Q CB 2.120 31.159 28.738 0.503 0.000 1.255 19 Q HN 0.486 nan 8.270 nan 0.000 0.446 20 Y N 2.490 122.750 120.300 -0.067 0.000 2.328 20 Y HA 0.497 4.991 4.550 -0.094 0.000 0.337 20 Y C -0.658 175.251 175.900 0.015 0.000 0.966 20 Y CA -0.974 56.988 58.100 -0.230 0.000 1.136 20 Y CB 1.025 39.013 38.460 -0.786 0.000 1.170 20 Y HN 0.505 nan 8.280 nan 0.000 0.470 21 Y N 0.184 120.548 120.300 0.106 0.000 2.571 21 Y HA 0.964 5.454 4.550 -0.100 0.000 0.341 21 Y C -0.421 175.597 175.900 0.197 0.000 1.076 21 Y CA -1.712 56.456 58.100 0.112 0.000 1.029 21 Y CB 1.324 39.819 38.460 0.058 0.000 1.308 21 Y HN 0.648 nan 8.280 nan 0.000 0.461 22 G N 0.462 109.500 108.800 0.397 0.000 3.022 22 G HA2 0.602 4.502 3.960 -0.101 0.000 0.284 22 G HA3 0.602 4.502 3.960 -0.101 0.000 0.284 22 G C -1.753 173.354 174.900 0.345 0.000 1.375 22 G CA -1.211 44.081 45.100 0.320 0.000 0.902 22 G HN 0.649 nan 8.290 nan 0.000 0.538 23 E N -0.498 119.866 120.200 0.274 0.000 2.191 23 E HA 0.525 4.814 4.350 -0.101 0.000 0.274 23 E C -0.386 176.353 176.600 0.232 0.000 0.948 23 E CA -0.460 56.074 56.400 0.224 0.000 0.802 23 E CB 2.323 32.116 29.700 0.156 0.000 1.137 23 E HN 0.528 nan 8.360 nan 0.000 0.397 24 I N -1.880 118.811 120.570 0.201 0.000 2.957 24 I HA 0.784 4.894 4.170 -0.101 0.000 0.310 24 I C 0.024 176.239 176.117 0.162 0.000 1.063 24 I CA -1.096 60.306 61.300 0.169 0.000 1.033 24 I CB 2.049 40.119 38.000 0.116 0.000 1.230 24 I HN 0.471 nan 8.210 nan 0.000 0.447 25 G N 3.359 112.232 108.800 0.122 0.000 2.416 25 G HA2 0.736 4.636 3.960 -0.101 0.000 0.329 25 G HA3 0.736 4.636 3.960 -0.101 0.000 0.329 25 G C -0.957 174.006 174.900 0.106 0.000 1.173 25 G CA -0.752 44.426 45.100 0.130 0.000 0.929 25 G HN 0.599 nan 8.290 nan 0.000 0.475 26 I N 1.298 121.978 120.570 0.183 0.000 2.465 26 I HA 0.704 4.814 4.170 -0.101 0.000 0.291 26 I C 0.645 176.924 176.117 0.270 0.000 1.014 26 I CA -0.378 60.962 61.300 0.067 0.000 1.093 26 I CB 1.822 39.667 38.000 -0.257 0.000 1.267 26 I HN 1.014 nan 8.210 nan 0.000 0.431 27 G N 3.959 112.890 108.800 0.218 0.000 2.685 27 G HA2 -0.117 3.783 3.960 -0.101 0.000 0.387 27 G HA3 -0.117 3.783 3.960 -0.101 0.000 0.387 27 G C -0.688 174.327 174.900 0.192 0.000 1.324 27 G CA -0.897 44.386 45.100 0.305 0.000 0.878 27 G HN 0.587 nan 8.290 nan 0.000 0.527 28 T N 3.587 118.247 114.554 0.177 0.000 2.815 28 T HA 0.673 4.963 4.350 -0.101 0.000 0.289 28 T C -2.170 172.587 174.700 0.094 0.000 1.000 28 T CA -0.505 61.665 62.100 0.116 0.000 0.958 28 T CB 2.339 71.269 68.868 0.103 0.000 0.944 28 T HN 0.660 nan 8.240 nan 0.000 0.442 29 P HA 0.357 nan 4.420 nan 0.000 0.274 29 P C -2.886 174.463 177.300 0.082 0.000 1.246 29 P CA -1.952 61.186 63.100 0.064 0.000 0.795 29 P CB -0.342 31.382 31.700 0.040 0.000 1.006 30 P HA 0.133 nan 4.420 nan 0.000 0.268 30 P C -0.490 176.858 177.300 0.080 0.000 1.204 30 P CA 0.443 63.601 63.100 0.098 0.000 0.768 30 P CB 0.189 31.933 31.700 0.073 0.000 0.842 31 Q N 1.344 121.226 119.800 0.137 0.000 2.303 31 Q HA 0.301 4.581 4.340 -0.101 0.000 0.257 31 Q C -0.245 175.692 176.000 -0.106 0.000 0.941 31 Q CA -0.318 55.503 55.803 0.030 0.000 0.931 31 Q CB 0.891 29.738 28.738 0.182 0.000 1.215 31 Q HN 0.363 nan 8.270 nan 0.000 0.437 32 T N 3.305 117.699 114.554 -0.268 0.000 2.817 32 T HA 0.467 4.757 4.350 -0.101 0.000 0.293 32 T C -0.741 173.645 174.700 -0.524 0.000 0.964 32 T CA 0.002 61.976 62.100 -0.212 0.000 1.085 32 T CB 0.187 69.002 68.868 -0.088 0.000 0.921 32 T HN 0.243 nan 8.240 nan 0.000 0.502 33 F N 1.567 121.553 119.950 0.060 0.000 2.565 33 F HA 0.452 4.917 4.527 -0.103 0.000 0.313 33 F C 0.430 176.279 175.800 0.082 0.000 1.091 33 F CA -1.263 56.775 58.000 0.062 0.000 0.915 33 F CB 1.792 40.806 39.000 0.023 0.000 1.208 33 F HN 0.229 nan 8.300 nan 0.000 0.453 34 K N 2.763 123.335 120.400 0.287 0.000 2.227 34 K HA 0.689 4.949 4.320 -0.101 0.000 0.280 34 K C -1.006 175.749 176.600 0.259 0.000 1.041 34 K CA -0.704 55.761 56.287 0.295 0.000 0.905 34 K CB 1.616 34.296 32.500 0.299 0.000 1.068 34 K HN 0.476 nan 8.250 nan 0.000 0.470 35 V N -0.677 119.332 119.914 0.159 0.000 2.971 35 V HA 0.454 4.514 4.120 -0.101 0.000 0.309 35 V C -0.446 175.489 176.094 -0.266 0.000 1.130 35 V CA -1.172 61.069 62.300 -0.099 0.000 0.964 35 V CB 1.731 33.350 31.823 -0.340 0.000 1.029 35 V HN 0.387 nan 8.190 nan 0.000 0.427 36 V N 3.591 123.241 119.914 -0.441 0.000 2.546 36 V HA 0.453 4.513 4.120 -0.101 0.000 0.284 36 V C -0.405 175.480 176.094 -0.347 0.000 1.050 36 V CA 0.068 62.141 62.300 -0.378 0.000 0.981 36 V CB 1.143 32.573 31.823 -0.655 0.000 0.990 36 V HN 0.732 nan 8.190 nan 0.000 0.474 37 F N 3.114 123.111 119.950 0.079 0.000 2.361 37 F HA 0.399 4.866 4.527 -0.100 0.000 0.364 37 F C 0.207 176.078 175.800 0.118 0.000 1.120 37 F CA -0.624 57.440 58.000 0.106 0.000 1.102 37 F CB 1.017 40.090 39.000 0.123 0.000 1.183 37 F HN 0.407 nan 8.300 nan 0.000 0.476 38 D N 1.954 122.412 120.400 0.097 0.000 2.453 38 D HA 0.139 4.719 4.640 -0.101 0.000 0.238 38 D C 0.967 177.232 176.300 -0.057 0.000 1.088 38 D CA -0.407 53.595 54.000 0.002 0.000 0.854 38 D CB 1.252 42.069 40.800 0.028 0.000 1.076 38 D HN 0.548 nan 8.370 nan 0.000 0.533 39 T N -0.000 114.418 114.554 -0.226 0.000 3.113 39 T HA 0.073 4.362 4.350 -0.101 0.000 0.263 39 T C 1.598 176.369 174.700 0.119 0.000 1.143 39 T CA 0.398 62.378 62.100 -0.199 0.000 1.090 39 T CB 0.074 68.457 68.868 -0.807 0.000 0.922 39 T HN 0.326 nan 8.240 nan 0.000 0.521 40 G N 0.976 109.826 108.800 0.084 0.000 3.141 40 G HA2 0.420 4.319 3.960 -0.101 0.000 0.218 40 G HA3 0.420 4.319 3.960 -0.101 0.000 0.218 40 G C 0.261 175.256 174.900 0.159 0.000 1.170 40 G CA 0.076 45.265 45.100 0.149 0.000 0.769 40 G HN 0.771 nan 8.290 nan 0.000 0.546 41 S N -2.143 113.650 115.700 0.155 0.000 2.625 41 S HA 0.631 5.040 4.470 -0.101 0.000 0.271 41 S C -0.095 174.593 174.600 0.146 0.000 1.161 41 S CA -0.347 57.953 58.200 0.166 0.000 0.820 41 S CB 1.860 65.173 63.200 0.188 0.000 1.137 41 S HN -0.043 nan 8.310 nan 0.000 0.470 42 S N 0.253 116.033 115.700 0.134 0.000 2.847 42 S HA 0.370 4.780 4.470 -0.101 0.000 0.254 42 S C -0.468 174.145 174.600 0.021 0.000 1.039 42 S CA -0.427 57.827 58.200 0.089 0.000 1.113 42 S CB -0.289 62.974 63.200 0.106 0.000 1.092 42 S HN 0.712 nan 8.310 nan 0.000 0.620 43 N N 0.743 119.441 118.700 -0.003 0.000 2.404 43 N HA 0.568 5.248 4.740 -0.101 0.000 0.297 43 N C -1.043 174.336 175.510 -0.219 0.000 1.163 43 N CA -0.592 52.339 53.050 -0.199 0.000 0.864 43 N CB 1.357 39.569 38.487 -0.457 0.000 1.247 43 N HN -0.119 nan 8.380 nan 0.000 0.510 44 V N 1.261 120.991 119.914 -0.307 0.000 2.432 44 V HA 0.401 4.461 4.120 -0.101 0.000 0.275 44 V C -0.845 175.036 176.094 -0.355 0.000 1.043 44 V CA -0.370 61.790 62.300 -0.234 0.000 0.925 44 V CB 0.009 31.728 31.823 -0.173 0.000 0.985 44 V HN 0.583 nan 8.190 nan 0.000 0.466 45 W N 3.756 124.982 121.300 -0.122 0.000 2.785 45 W HA 0.748 5.349 4.660 -0.098 0.000 0.333 45 W C -0.512 175.877 176.519 -0.217 0.000 1.062 45 W CA -0.814 56.444 57.345 -0.145 0.000 1.233 45 W CB 2.181 31.545 29.460 -0.159 0.000 1.413 45 W HN 0.566 nan 8.180 nan 0.000 0.489 46 V N 0.335 120.250 119.914 0.002 0.000 3.130 46 V HA 0.745 4.805 4.120 -0.101 0.000 0.310 46 V C -2.885 173.163 176.094 -0.076 0.000 1.158 46 V CA -3.463 58.717 62.300 -0.200 0.000 1.029 46 V CB 1.797 33.151 31.823 -0.782 0.000 1.057 46 V HN 0.263 nan 8.190 nan 0.000 0.436 47 P HA 0.289 nan 4.420 nan 0.000 0.275 47 P C -0.379 176.995 177.300 0.125 0.000 1.227 47 P CA 0.260 63.383 63.100 0.038 0.000 0.781 47 P CB 0.915 32.670 31.700 0.093 0.000 0.906 48 S N 1.042 116.802 115.700 0.099 0.000 2.562 48 S HA 0.172 4.582 4.470 -0.101 0.000 0.275 48 S C 1.533 176.236 174.600 0.171 0.000 1.281 48 S CA -0.103 58.196 58.200 0.166 0.000 1.045 48 S CB 0.093 63.379 63.200 0.143 0.000 0.962 48 S HN 0.467 nan 8.310 nan 0.000 0.503 49 S N 4.218 120.018 115.700 0.167 0.000 2.419 49 S HA -0.122 4.287 4.470 -0.101 0.000 0.235 49 S C 1.165 175.829 174.600 0.107 0.000 1.019 49 S CA 1.048 59.308 58.200 0.101 0.000 0.982 49 S CB -0.431 62.787 63.200 0.031 0.000 0.789 49 S HN 0.795 nan 8.310 nan 0.000 0.490 50 K N 0.288 120.787 120.400 0.165 0.000 2.505 50 K HA 0.219 4.479 4.320 -0.101 0.000 0.192 50 K C 0.408 177.103 176.600 0.158 0.000 1.025 50 K CA -0.159 56.224 56.287 0.159 0.000 1.086 50 K CB -0.292 32.333 32.500 0.208 0.000 0.840 50 K HN 0.433 nan 8.250 nan 0.000 0.514 51 c N 1.997 120.685 118.600 0.147 0.000 2.629 51 c HA 0.151 4.661 4.570 -0.101 0.000 0.410 51 c C 1.013 175.200 174.090 0.162 0.000 1.339 51 c CA -0.549 55.868 56.329 0.146 0.000 1.810 51 c CB -0.412 42.158 42.510 0.101 0.000 2.549 51 c HN 0.456 nan 8.230 nan 0.000 0.589 52 S N 5.250 121.092 115.700 0.238 0.000 2.562 52 S HA 0.168 4.578 4.470 -0.101 0.000 0.281 52 S C 1.444 176.095 174.600 0.085 0.000 1.333 52 S CA -0.255 58.032 58.200 0.146 0.000 1.052 52 S CB 0.529 63.802 63.200 0.122 0.000 0.884 52 S HN 0.848 nan 8.310 nan 0.000 0.506 53 R N 2.487 122.983 120.500 -0.007 0.000 2.303 53 R HA -0.080 4.200 4.340 -0.101 0.000 0.225 53 R C 1.797 178.021 176.300 -0.127 0.000 1.114 53 R CA 0.571 56.633 56.100 -0.063 0.000 1.007 53 R CB -1.289 28.969 30.300 -0.070 0.000 0.861 53 R HN 0.721 nan 8.270 nan 0.000 0.471 54 L N 0.109 121.207 121.223 -0.209 0.000 2.191 54 L HA -0.115 4.164 4.340 -0.101 0.000 0.212 54 L C 0.050 176.628 176.870 -0.488 0.000 1.103 54 L CA 1.399 56.006 54.840 -0.389 0.000 0.769 54 L CB -0.234 41.489 42.059 -0.559 0.000 0.908 54 L HN -0.042 nan 8.230 nan 0.000 0.438 55 Y N 0.155 120.434 120.300 -0.034 0.000 2.477 55 Y HA 0.210 4.698 4.550 -0.104 0.000 0.349 55 Y C 1.913 177.782 175.900 -0.052 0.000 0.977 55 Y CA 0.005 58.088 58.100 -0.028 0.000 1.214 55 Y CB 0.261 38.704 38.460 -0.028 0.000 1.124 55 Y HN 0.086 nan 8.280 nan 0.000 0.521 56 T N -1.308 113.289 114.554 0.072 0.000 2.915 56 T HA -0.171 4.118 4.350 -0.101 0.000 0.269 56 T C 2.022 176.778 174.700 0.093 0.000 1.071 56 T CA 1.003 63.107 62.100 0.007 0.000 1.132 56 T CB -0.100 68.831 68.868 0.105 0.000 0.878 56 T HN 0.629 nan 8.240 nan 0.000 0.479 57 A N 0.304 123.236 122.820 0.187 0.000 2.015 57 A HA 0.043 4.303 4.320 -0.101 0.000 0.219 57 A C 2.652 180.397 177.584 0.268 0.000 1.163 57 A CA 1.235 53.427 52.037 0.259 0.000 0.646 57 A CB -1.266 17.855 19.000 0.202 0.000 0.806 57 A HN 0.717 nan 8.150 nan 0.000 0.448 58 c N -1.042 117.643 118.600 0.141 0.000 2.486 58 c HA -0.002 4.508 4.570 -0.101 0.000 0.279 58 c C 2.816 176.917 174.090 0.019 0.000 1.302 58 c CA 0.746 57.139 56.329 0.106 0.000 1.720 58 c CB -1.083 41.484 42.510 0.096 0.000 2.030 58 c HN 0.661 nan 8.230 nan 0.000 0.490 59 V N -1.037 118.790 119.914 -0.145 0.000 2.380 59 V HA -0.254 3.805 4.120 -0.101 0.000 0.251 59 V C 1.572 177.433 176.094 -0.389 0.000 1.063 59 V CA 2.043 64.129 62.300 -0.357 0.000 1.055 59 V CB -1.349 30.104 31.823 -0.617 0.000 0.657 59 V HN 0.688 nan 8.190 nan 0.000 0.455 60 Y N -0.340 119.923 120.300 -0.061 0.000 2.468 60 Y HA 0.425 4.954 4.550 -0.035 0.000 0.268 60 Y C 0.906 176.585 175.900 -0.368 0.000 1.177 60 Y CA -0.484 57.493 58.100 -0.205 0.000 1.265 60 Y CB -0.128 38.174 38.460 -0.263 0.000 1.103 60 Y HN 0.420 nan 8.280 nan 0.000 0.522 61 H N -0.724 118.394 119.070 0.080 0.000 2.621 61 H HA 0.260 4.761 4.556 -0.091 0.000 0.360 61 H C -0.173 175.201 175.328 0.076 0.000 1.163 61 H CA -1.305 54.782 56.048 0.064 0.000 1.194 61 H CB 0.973 30.765 29.762 0.051 0.000 1.649 61 H HN -0.243 nan 8.280 nan 0.000 0.532 62 K N 2.247 122.776 120.400 0.215 0.000 2.484 62 K HA 0.061 4.320 4.320 -0.101 0.000 0.280 62 K C -0.896 175.900 176.600 0.327 0.000 1.013 62 K CA 0.289 56.662 56.287 0.143 0.000 1.029 62 K CB 0.110 32.599 32.500 -0.018 0.000 0.902 62 K HN 0.500 nan 8.250 nan 0.000 0.481 63 L N 4.742 126.126 121.223 0.268 0.000 2.329 63 L HA 0.370 4.650 4.340 -0.101 0.000 0.279 63 L C 0.068 177.210 176.870 0.453 0.000 1.014 63 L CA -1.162 53.881 54.840 0.339 0.000 0.814 63 L CB 1.038 43.202 42.059 0.175 0.000 1.257 63 L HN 0.443 nan 8.230 nan 0.000 0.424 64 F N 2.815 123.006 119.950 0.402 0.000 2.472 64 F HA 0.161 4.626 4.527 -0.103 0.000 0.364 64 F C 0.291 176.214 175.800 0.204 0.000 1.090 64 F CA -0.247 57.998 58.000 0.409 0.000 1.188 64 F CB 0.503 39.658 39.000 0.258 0.000 1.105 64 F HN 0.379 nan 8.300 nan 0.000 0.536 65 D N 5.678 125.704 120.400 -0.623 0.000 2.473 65 D HA 0.312 4.892 4.640 -0.101 0.000 0.226 65 D C 0.833 176.614 176.300 -0.864 0.000 1.089 65 D CA 0.134 53.814 54.000 -0.534 0.000 0.883 65 D CB 1.410 42.048 40.800 -0.270 0.000 1.029 65 D HN 0.723 nan 8.370 nan 0.000 0.517 66 A N 2.800 125.130 122.820 -0.816 0.000 1.908 66 A HA -0.213 4.047 4.320 -0.101 0.000 0.218 66 A C 2.142 179.400 177.584 -0.544 0.000 1.181 66 A CA 2.125 53.659 52.037 -0.837 0.000 0.627 66 A CB -0.569 17.779 19.000 -1.086 0.000 0.818 66 A HN 0.600 nan 8.150 nan 0.000 0.445 67 S N -0.240 115.250 115.700 -0.351 0.000 2.440 67 S HA -0.162 4.248 4.470 -0.101 0.000 0.238 67 S C 0.998 175.523 174.600 -0.126 0.000 1.010 67 S CA 1.474 59.567 58.200 -0.179 0.000 0.972 67 S CB -0.428 62.698 63.200 -0.122 0.000 0.774 67 S HN 0.505 nan 8.310 nan 0.000 0.501 68 D N 1.219 121.515 120.400 -0.173 0.000 2.340 68 D HA 0.205 4.784 4.640 -0.101 0.000 0.220 68 D C 0.177 176.451 176.300 -0.044 0.000 1.039 68 D CA 0.313 54.250 54.000 -0.105 0.000 0.866 68 D CB 0.355 41.079 40.800 -0.126 0.000 0.913 68 D HN 0.420 nan 8.370 nan 0.000 0.523 69 S N -0.333 115.359 115.700 -0.012 0.000 2.449 69 S HA 0.240 4.650 4.470 -0.101 0.000 0.310 69 S C 1.226 175.929 174.600 0.171 0.000 1.096 69 S CA -0.594 57.683 58.200 0.127 0.000 1.095 69 S CB 1.244 64.620 63.200 0.293 0.000 1.007 69 S HN 0.047 nan 8.310 nan 0.000 0.474 70 S N 3.192 118.976 115.700 0.140 0.000 2.489 70 S HA -0.044 4.366 4.470 -0.101 0.000 0.228 70 S C 1.310 176.001 174.600 0.153 0.000 0.995 70 S CA 0.817 59.093 58.200 0.127 0.000 0.934 70 S CB -0.339 62.913 63.200 0.087 0.000 0.771 70 S HN 0.779 nan 8.310 nan 0.000 0.522 71 S N -0.508 115.305 115.700 0.188 0.000 2.540 71 S HA 0.243 4.653 4.470 -0.101 0.000 0.218 71 S C 0.178 174.914 174.600 0.227 0.000 0.977 71 S CA -0.769 57.534 58.200 0.172 0.000 0.918 71 S CB -0.782 62.504 63.200 0.144 0.000 0.806 71 S HN 0.610 nan 8.310 nan 0.000 0.496 72 Y N 3.158 123.571 120.300 0.188 0.000 2.511 72 Y HA 0.362 4.852 4.550 -0.100 0.000 0.332 72 Y C 0.090 176.095 175.900 0.174 0.000 1.177 72 Y CA 0.080 58.326 58.100 0.243 0.000 1.422 72 Y CB 0.459 39.116 38.460 0.329 0.000 1.271 72 Y HN -0.054 nan 8.280 nan 0.000 0.550 73 K N 6.308 126.318 120.400 -0.650 0.000 2.463 73 K HA 0.100 4.359 4.320 -0.101 0.000 0.255 73 K C -0.882 175.209 176.600 -0.849 0.000 0.942 73 K CA -0.812 55.146 56.287 -0.548 0.000 0.814 73 K CB 0.720 33.081 32.500 -0.232 0.000 1.122 73 K HN 0.878 nan 8.250 nan 0.000 0.425 74 H N 3.369 122.054 119.070 -0.642 0.000 2.948 74 H HA -0.035 4.460 4.556 -0.101 0.000 0.351 74 H C -0.344 174.878 175.328 -0.176 0.000 1.079 74 H CA 1.368 57.257 56.048 -0.265 0.000 1.407 74 H CB 0.974 30.755 29.762 0.032 0.000 1.373 74 H HN 0.726 nan 8.280 nan 0.000 0.605 75 N N 1.762 119.990 118.700 -0.787 0.000 2.995 75 N HA 0.011 4.690 4.740 -0.101 0.000 0.254 75 N C 1.069 176.151 175.510 -0.714 0.000 0.967 75 N CA 0.904 53.610 53.050 -0.573 0.000 1.054 75 N CB 0.444 38.732 38.487 -0.331 0.000 1.615 75 N HN 0.848 nan 8.380 nan 0.000 0.766 76 G N 0.616 109.142 108.800 -0.457 0.000 2.195 76 G HA2 -0.213 3.687 3.960 -0.101 0.000 0.246 76 G HA3 -0.213 3.687 3.960 -0.101 0.000 0.246 76 G C -0.080 174.799 174.900 -0.034 0.000 0.984 76 G CA 0.630 45.609 45.100 -0.200 0.000 0.633 76 G HN 0.441 nan 8.290 nan 0.000 0.525 77 T N 2.980 117.493 114.554 -0.068 0.000 2.792 77 T HA 0.354 4.644 4.350 -0.101 0.000 0.286 77 T C 0.473 175.191 174.700 0.029 0.000 0.970 77 T CA 0.296 62.379 62.100 -0.028 0.000 1.187 77 T CB 0.793 69.622 68.868 -0.065 0.000 0.915 77 T HN 0.323 nan 8.240 nan 0.000 0.529 78 E N 2.955 123.188 120.200 0.055 0.000 2.383 78 E HA 0.299 4.589 4.350 -0.101 0.000 0.264 78 E C -0.135 176.509 176.600 0.073 0.000 1.050 78 E CA -0.065 56.394 56.400 0.097 0.000 0.896 78 E CB 0.970 30.720 29.700 0.084 0.000 0.982 78 E HN 0.494 nan 8.360 nan 0.000 0.424 79 L N 1.258 122.549 121.223 0.113 0.000 2.381 79 L HA 0.469 4.749 4.340 -0.101 0.000 0.268 79 L C -0.027 176.980 176.870 0.229 0.000 0.997 79 L CA -0.535 54.395 54.840 0.150 0.000 0.818 79 L CB 2.367 44.496 42.059 0.116 0.000 1.310 79 L HN 0.326 nan 8.230 nan 0.000 0.416 80 T N 3.334 118.013 114.554 0.210 0.000 2.912 80 T HA 0.521 4.810 4.350 -0.101 0.000 0.299 80 T C -1.410 173.379 174.700 0.148 0.000 1.052 80 T CA -0.423 61.758 62.100 0.135 0.000 0.996 80 T CB 1.970 70.884 68.868 0.076 0.000 1.070 80 T HN 0.313 nan 8.240 nan 0.000 0.465 81 L N 3.338 124.582 121.223 0.035 0.000 2.406 81 L HA 0.532 4.811 4.340 -0.101 0.000 0.270 81 L C -0.226 176.667 176.870 0.037 0.000 0.982 81 L CA -0.670 54.194 54.840 0.040 0.000 0.843 81 L CB 1.290 43.303 42.059 -0.078 0.000 1.225 81 L HN 0.604 nan 8.230 nan 0.000 0.412 82 R N 4.552 125.096 120.500 0.074 0.000 2.612 82 R HA 0.099 4.378 4.340 -0.101 0.000 0.273 82 R C -1.281 175.084 176.300 0.108 0.000 1.376 82 R CA -0.256 55.888 56.100 0.074 0.000 1.171 82 R CB 0.019 30.349 30.300 0.050 0.000 1.151 82 R HN 0.554 nan 8.270 nan 0.000 0.560 83 Y N 1.899 122.208 120.300 0.014 0.000 2.301 83 Y HA -0.036 4.454 4.550 -0.101 0.000 0.325 83 Y C 1.570 177.503 175.900 0.056 0.000 1.203 83 Y CA 0.596 58.727 58.100 0.052 0.000 1.255 83 Y CB 1.381 39.906 38.460 0.109 0.000 1.232 83 Y HN 0.639 nan 8.280 nan 0.000 0.501 84 S N 0.902 116.210 115.700 -0.653 0.000 2.380 84 S HA -0.276 4.134 4.470 -0.101 0.000 0.229 84 S C 1.585 176.101 174.600 -0.139 0.000 1.043 84 S CA 2.062 60.042 58.200 -0.367 0.000 1.038 84 S CB -1.329 61.609 63.200 -0.436 0.000 0.872 84 S HN 0.901 nan 8.310 nan 0.000 0.456 85 T N -2.070 112.466 114.554 -0.031 0.000 3.148 85 T HA 0.547 4.836 4.350 -0.101 0.000 0.253 85 T C 0.904 175.716 174.700 0.187 0.000 1.134 85 T CA 0.326 62.505 62.100 0.132 0.000 1.051 85 T CB -0.259 68.727 68.868 0.198 0.000 0.959 85 T HN 1.177 nan 8.240 nan 0.000 0.525 86 G N -0.176 108.750 108.800 0.211 0.000 2.359 86 G HA2 0.341 4.240 3.960 -0.101 0.000 0.293 86 G HA3 0.341 4.240 3.960 -0.101 0.000 0.293 86 G C -1.175 173.816 174.900 0.152 0.000 1.300 86 G CA -0.768 44.428 45.100 0.160 0.000 0.888 86 G HN 0.158 nan 8.290 nan 0.000 0.541 87 T N 0.416 115.012 114.554 0.069 0.000 2.817 87 T HA 0.519 4.809 4.350 -0.101 0.000 0.293 87 T C 0.280 174.918 174.700 -0.104 0.000 0.964 87 T CA -0.170 61.935 62.100 0.008 0.000 1.085 87 T CB 1.375 70.245 68.868 0.002 0.000 0.921 87 T HN 0.688 nan 8.240 nan 0.000 0.502 88 V N 3.664 123.461 119.914 -0.195 0.000 2.383 88 V HA 0.570 4.630 4.120 -0.101 0.000 0.275 88 V C 0.286 176.173 176.094 -0.345 0.000 1.036 88 V CA -0.428 61.606 62.300 -0.444 0.000 0.889 88 V CB 1.380 32.751 31.823 -0.753 0.000 0.985 88 V HN 0.897 nan 8.190 nan 0.000 0.459 89 S N 3.297 118.819 115.700 -0.296 0.000 2.542 89 S HA 0.960 5.370 4.470 -0.101 0.000 0.293 89 S C -0.130 174.446 174.600 -0.039 0.000 1.089 89 S CA 0.307 58.441 58.200 -0.110 0.000 0.961 89 S CB 1.885 65.043 63.200 -0.070 0.000 1.062 89 S HN 1.209 nan 8.310 nan 0.000 0.483 90 G N 1.844 110.726 108.800 0.136 0.000 2.494 90 G HA2 0.611 4.510 3.960 -0.101 0.000 0.308 90 G HA3 0.611 4.510 3.960 -0.101 0.000 0.308 90 G C -1.725 173.302 174.900 0.212 0.000 1.263 90 G CA -0.362 44.836 45.100 0.164 0.000 0.840 90 G HN 1.159 nan 8.290 nan 0.000 0.479 91 F N -1.409 118.558 119.950 0.028 0.000 2.613 91 F HA 0.865 5.331 4.527 -0.100 0.000 0.314 91 F C -0.992 174.702 175.800 -0.176 0.000 1.075 91 F CA -1.539 56.430 58.000 -0.051 0.000 0.945 91 F CB 1.657 40.646 39.000 -0.018 0.000 1.310 91 F HN 0.500 nan 8.300 nan 0.000 0.467 92 L N 2.122 123.290 121.223 -0.091 0.000 2.371 92 L HA 0.695 4.974 4.340 -0.101 0.000 0.272 92 L C -0.401 176.270 176.870 -0.332 0.000 1.124 92 L CA 0.595 55.245 54.840 -0.316 0.000 0.816 92 L CB 1.248 43.162 42.059 -0.241 0.000 1.129 92 L HN 0.847 nan 8.230 nan 0.000 0.448 93 S N 2.687 118.003 115.700 -0.640 0.000 2.618 93 S HA 0.539 4.949 4.470 -0.101 0.000 0.277 93 S C -1.443 172.764 174.600 -0.654 0.000 1.138 93 S CA -0.651 57.187 58.200 -0.604 0.000 0.844 93 S CB 1.891 64.724 63.200 -0.612 0.000 1.127 93 S HN 0.647 nan 8.310 nan 0.000 0.474 94 Q N 1.019 120.574 119.800 -0.408 0.000 2.365 94 Q HA 0.637 4.916 4.340 -0.101 0.000 0.269 94 Q C -2.013 174.032 176.000 0.074 0.000 1.061 94 Q CA -0.449 55.266 55.803 -0.146 0.000 0.816 94 Q CB 1.651 30.294 28.738 -0.159 0.000 1.325 94 Q HN 0.673 nan 8.270 nan 0.000 0.446 95 D N 1.986 122.538 120.400 0.253 0.000 2.725 95 D HA 0.321 4.901 4.640 -0.101 0.000 0.292 95 D C -1.119 175.239 176.300 0.096 0.000 1.288 95 D CA -0.489 53.645 54.000 0.223 0.000 0.784 95 D CB 1.427 42.454 40.800 0.378 0.000 1.308 95 D HN 0.626 nan 8.370 nan 0.000 0.429 96 I N 1.987 122.604 120.570 0.079 0.000 2.452 96 I HA 0.246 4.356 4.170 -0.101 0.000 0.287 96 I C 0.196 176.302 176.117 -0.018 0.000 1.079 96 I CA -0.046 61.273 61.300 0.032 0.000 1.387 96 I CB 0.351 38.382 38.000 0.052 0.000 1.404 96 I HN 0.141 nan 8.210 nan 0.000 0.522 97 I N 5.971 126.507 120.570 -0.056 0.000 2.354 97 I HA 0.228 4.338 4.170 -0.101 0.000 0.292 97 I C 0.019 176.125 176.117 -0.019 0.000 0.989 97 I CA -0.394 60.855 61.300 -0.084 0.000 1.188 97 I CB 1.696 39.597 38.000 -0.165 0.000 1.342 97 I HN 0.488 nan 8.210 nan 0.000 0.457 98 T N 5.994 120.554 114.554 0.010 0.000 2.733 98 T HA 0.417 4.706 4.350 -0.101 0.000 0.294 98 T C -0.131 174.602 174.700 0.056 0.000 0.956 98 T CA -0.439 61.681 62.100 0.034 0.000 0.987 98 T CB 1.006 69.900 68.868 0.045 0.000 0.920 98 T HN 0.238 nan 8.240 nan 0.000 0.470 99 V N 2.483 122.431 119.914 0.057 0.000 2.409 99 V HA 0.627 4.687 4.120 -0.101 0.000 0.290 99 V C 1.067 177.187 176.094 0.043 0.000 1.017 99 V CA -0.765 61.585 62.300 0.082 0.000 0.841 99 V CB 0.977 32.863 31.823 0.106 0.000 1.003 99 V HN 1.128 nan 8.190 nan 0.000 0.426 100 G N 3.417 112.239 108.800 0.037 0.000 2.321 100 G HA2 0.027 3.927 3.960 -0.101 0.000 0.287 100 G HA3 0.027 3.927 3.960 -0.101 0.000 0.287 100 G C 1.254 176.168 174.900 0.023 0.000 1.018 100 G CA 0.999 46.108 45.100 0.015 0.000 0.855 100 G HN 2.319 nan 8.290 nan 0.000 0.507 101 G N -1.460 107.358 108.800 0.031 0.000 2.253 101 G HA2 -0.288 3.612 3.960 -0.101 0.000 0.251 101 G HA3 -0.288 3.612 3.960 -0.101 0.000 0.251 101 G C 0.536 175.451 174.900 0.024 0.000 0.998 101 G CA 0.368 45.485 45.100 0.028 0.000 0.621 101 G HN 1.332 nan 8.290 nan 0.000 0.524 102 I N 2.867 123.451 120.570 0.023 0.000 2.471 102 I HA 0.372 4.481 4.170 -0.101 0.000 0.286 102 I C 1.089 177.216 176.117 0.016 0.000 1.079 102 I CA 0.518 61.828 61.300 0.016 0.000 1.398 102 I CB 1.083 39.091 38.000 0.013 0.000 1.403 102 I HN 0.293 nan 8.210 nan 0.000 0.530 103 T N 3.707 118.267 114.554 0.011 0.000 2.795 103 T HA 0.693 4.982 4.350 -0.101 0.000 0.282 103 T C -0.481 174.219 174.700 -0.000 0.000 0.980 103 T CA -0.714 61.392 62.100 0.010 0.000 1.012 103 T CB 1.624 70.502 68.868 0.016 0.000 0.936 103 T HN 0.246 nan 8.240 nan 0.000 0.457 104 V N 2.904 122.815 119.914 -0.005 0.000 2.623 104 V HA 0.361 4.420 4.120 -0.101 0.000 0.304 104 V C 0.281 176.368 176.094 -0.011 0.000 1.054 104 V CA -0.974 61.318 62.300 -0.014 0.000 0.882 104 V CB 2.163 33.974 31.823 -0.021 0.000 1.002 104 V HN 1.100 nan 8.190 nan 0.000 0.424 105 T N 4.759 119.309 114.554 -0.007 0.000 2.751 105 T HA 0.321 4.610 4.350 -0.101 0.000 0.290 105 T C -0.212 174.484 174.700 -0.007 0.000 0.919 105 T CA 0.374 62.474 62.100 -0.001 0.000 1.136 105 T CB 0.347 69.214 68.868 -0.003 0.000 0.875 105 T HN 0.665 nan 8.240 nan 0.000 0.532 106 Q N 3.433 123.239 119.800 0.009 0.000 2.347 106 Q HA 0.474 4.753 4.340 -0.101 0.000 0.271 106 Q C -0.984 175.062 176.000 0.077 0.000 1.064 106 Q CA -0.741 55.070 55.803 0.014 0.000 0.800 106 Q CB 1.216 29.943 28.738 -0.018 0.000 1.304 106 Q HN 0.492 nan 8.270 nan 0.000 0.438 107 M N 4.784 124.389 119.600 0.008 0.000 2.180 107 M HA 0.444 4.864 4.480 -0.101 0.000 0.358 107 M C -0.751 175.534 176.300 -0.025 0.000 1.233 107 M CA -0.337 54.929 55.300 -0.055 0.000 1.114 107 M CB -0.044 32.473 32.600 -0.138 0.000 1.594 107 M HN 0.664 nan 8.290 nan 0.000 0.467 108 F N -0.405 119.351 119.950 -0.324 0.000 2.626 108 F HA 0.867 5.333 4.527 -0.101 0.000 0.311 108 F C -0.110 175.390 175.800 -0.499 0.000 1.088 108 F CA -1.545 56.196 58.000 -0.430 0.000 0.949 108 F CB 0.841 39.590 39.000 -0.417 0.000 1.322 108 F HN 0.549 nan 8.300 nan 0.000 0.461 109 G N 0.725 109.145 108.800 -0.633 0.000 2.353 109 G HA2 0.445 4.345 3.960 -0.101 0.000 0.284 109 G HA3 0.445 4.345 3.960 -0.101 0.000 0.284 109 G C -1.165 173.529 174.900 -0.343 0.000 1.172 109 G CA -0.603 44.087 45.100 -0.682 0.000 0.854 109 G HN 0.707 nan 8.290 nan 0.000 0.485 110 E N 1.622 121.483 120.200 -0.565 0.000 2.089 110 E HA 0.212 4.502 4.350 -0.101 0.000 0.284 110 E C -0.235 176.198 176.600 -0.277 0.000 1.023 110 E CA -0.432 55.694 56.400 -0.456 0.000 0.819 110 E CB 1.847 31.009 29.700 -0.897 0.000 1.076 110 E HN 0.204 nan 8.360 nan 0.000 0.396 111 V N 3.683 123.570 119.914 -0.045 0.000 2.521 111 V HA -0.014 4.046 4.120 -0.101 0.000 0.286 111 V C 1.333 177.376 176.094 -0.085 0.000 1.034 111 V CA 0.613 62.871 62.300 -0.071 0.000 1.045 111 V CB 0.852 32.562 31.823 -0.189 0.000 0.974 111 V HN 0.856 nan 8.190 nan 0.000 0.480 112 T N 0.751 115.252 114.554 -0.088 0.000 2.959 112 T HA 0.328 4.618 4.350 -0.101 0.000 0.254 112 T C 0.279 174.791 174.700 -0.314 0.000 1.003 112 T CA -0.178 61.894 62.100 -0.046 0.000 0.950 112 T CB 0.335 69.279 68.868 0.126 0.000 1.090 112 T HN 0.642 nan 8.240 nan 0.000 0.503 113 E N 1.454 121.357 120.200 -0.495 0.000 2.308 113 E HA 0.664 4.954 4.350 -0.101 0.000 0.275 113 E C -1.073 175.086 176.600 -0.736 0.000 0.890 113 E CA -0.845 54.955 56.400 -0.999 0.000 0.754 113 E CB 2.626 31.936 29.700 -0.651 0.000 1.207 113 E HN 0.513 nan 8.360 nan 0.000 0.426 114 M N -0.222 118.920 119.600 -0.763 0.000 2.490 114 M HA 0.518 4.937 4.480 -0.101 0.000 0.286 114 M C -3.096 173.149 176.300 -0.091 0.000 1.185 114 M CA -2.107 52.921 55.300 -0.454 0.000 0.912 114 M CB 2.064 34.228 32.600 -0.727 0.000 1.744 114 M HN 0.066 nan 8.290 nan 0.000 0.494 115 P HA 0.193 nan 4.420 nan 0.000 0.272 115 P C 0.369 177.838 177.300 0.281 0.000 1.223 115 P CA 0.025 63.262 63.100 0.229 0.000 0.784 115 P CB 0.773 32.639 31.700 0.277 0.000 0.923 116 A N 3.596 126.547 122.820 0.218 0.000 1.940 116 A HA -0.077 4.183 4.320 -0.101 0.000 0.219 116 A C 1.138 178.815 177.584 0.156 0.000 1.176 116 A CA 1.293 53.441 52.037 0.185 0.000 0.631 116 A CB -0.711 18.366 19.000 0.130 0.000 0.814 116 A HN 0.539 nan 8.150 nan 0.000 0.446 117 L N -0.545 120.748 121.223 0.116 0.000 2.346 117 L HA 0.309 4.588 4.340 -0.101 0.000 0.276 117 L C -1.728 175.103 176.870 -0.066 0.000 1.006 117 L CA -1.875 52.968 54.840 0.005 0.000 0.817 117 L CB 2.169 44.225 42.059 -0.004 0.000 1.272 117 L HN 0.067 nan 8.230 nan 0.000 0.421 118 P HA -0.033 nan 4.420 nan 0.000 0.241 118 P C 1.236 178.320 177.300 -0.360 0.000 1.191 118 P CA 0.632 63.502 63.100 -0.383 0.000 0.771 118 P CB 0.236 31.650 31.700 -0.476 0.000 0.929 119 F N 1.268 121.154 119.950 -0.107 0.000 2.234 119 F HA -0.071 4.394 4.527 -0.103 0.000 0.299 119 F C 2.642 178.410 175.800 -0.053 0.000 1.087 119 F CA 1.281 59.179 58.000 -0.171 0.000 1.340 119 F CB -1.325 37.544 39.000 -0.218 0.000 1.031 119 F HN -0.140 nan 8.300 nan 0.000 0.500 120 M N -0.720 118.992 119.600 0.187 0.000 2.358 120 M HA -0.096 4.324 4.480 -0.101 0.000 0.264 120 M C 1.111 177.464 176.300 0.088 0.000 1.064 120 M CA 1.860 57.285 55.300 0.207 0.000 1.093 120 M CB -0.593 32.111 32.600 0.174 0.000 1.401 120 M HN 0.179 nan 8.290 nan 0.000 0.440 121 L N 0.874 122.095 121.223 -0.004 0.000 2.628 121 L HA 0.425 4.704 4.340 -0.101 0.000 0.229 121 L C 0.844 177.645 176.870 -0.116 0.000 1.137 121 L CA -0.686 54.116 54.840 -0.063 0.000 0.909 121 L CB -0.358 41.665 42.059 -0.059 0.000 1.137 121 L HN 0.326 nan 8.230 nan 0.000 0.470 122 A N 0.325 123.020 122.820 -0.209 0.000 2.450 122 A HA 0.125 4.385 4.320 -0.101 0.000 0.255 122 A C 1.194 178.505 177.584 -0.454 0.000 1.096 122 A CA -0.246 51.430 52.037 -0.600 0.000 0.778 122 A CB 0.368 18.657 19.000 -1.185 0.000 1.031 122 A HN 0.238 nan 8.150 nan 0.000 0.494 123 E N 1.368 121.282 120.200 -0.478 0.000 2.274 123 E HA -0.055 4.235 4.350 -0.101 0.000 0.194 123 E C -0.017 176.287 176.600 -0.493 0.000 0.996 123 E CA 0.660 56.797 56.400 -0.438 0.000 0.840 123 E CB -0.194 29.227 29.700 -0.466 0.000 0.772 123 E HN 0.752 nan 8.360 nan 0.000 0.491 124 F N -0.115 119.540 119.950 -0.492 0.000 2.403 124 F HA 0.376 4.849 4.527 -0.090 0.000 0.326 124 F C 0.925 176.639 175.800 -0.145 0.000 1.081 124 F CA -1.080 56.702 58.000 -0.363 0.000 1.041 124 F CB 0.634 39.425 39.000 -0.348 0.000 1.234 124 F HN -0.362 nan 8.300 nan 0.000 0.503 125 D N 0.285 120.748 120.400 0.105 0.000 2.327 125 D HA 0.246 4.825 4.640 -0.101 0.000 0.205 125 D C 0.736 177.029 176.300 -0.010 0.000 0.989 125 D CA 0.841 54.844 54.000 0.006 0.000 0.873 125 D CB 0.768 41.758 40.800 0.316 0.000 0.955 125 D HN 0.763 nan 8.370 nan 0.000 0.515 126 G N -0.346 108.553 108.800 0.166 0.000 2.649 126 G HA2 0.503 4.402 3.960 -0.101 0.000 0.290 126 G HA3 0.503 4.402 3.960 -0.101 0.000 0.290 126 G C -1.666 173.295 174.900 0.100 0.000 1.426 126 G CA -0.416 44.732 45.100 0.080 0.000 0.794 126 G HN -0.068 nan 8.290 nan 0.000 0.483 127 V N -0.313 119.626 119.914 0.042 0.000 2.709 127 V HA 0.605 4.665 4.120 -0.101 0.000 0.308 127 V C -0.527 175.515 176.094 -0.088 0.000 1.062 127 V CA -0.749 61.537 62.300 -0.023 0.000 0.901 127 V CB 1.929 33.816 31.823 0.107 0.000 1.003 127 V HN 0.607 nan 8.190 nan 0.000 0.425 128 V N 3.190 122.964 119.914 -0.233 0.000 2.313 128 V HA 0.572 4.632 4.120 -0.101 0.000 0.278 128 V C 0.813 176.865 176.094 -0.069 0.000 1.017 128 V CA -0.371 61.809 62.300 -0.201 0.000 0.823 128 V CB 1.472 33.069 31.823 -0.377 0.000 1.010 128 V HN 1.006 nan 8.190 nan 0.000 0.443 129 G N 5.005 113.796 108.800 -0.015 0.000 2.364 129 G HA2 0.401 4.301 3.960 -0.101 0.000 0.267 129 G HA3 0.401 4.301 3.960 -0.101 0.000 0.267 129 G C 0.479 175.382 174.900 0.005 0.000 1.233 129 G CA -0.397 44.720 45.100 0.028 0.000 0.885 129 G HN 0.536 nan 8.290 nan 0.000 0.490 130 M N 2.684 122.273 119.600 -0.018 0.000 2.356 130 M HA 0.194 4.614 4.480 -0.101 0.000 0.262 130 M C 1.345 177.720 176.300 0.125 0.000 1.097 130 M CA -0.565 54.658 55.300 -0.129 0.000 0.991 130 M CB 0.317 32.650 32.600 -0.446 0.000 1.450 130 M HN 0.537 nan 8.290 nan 0.000 0.495 131 G N 0.045 108.963 108.800 0.196 0.000 2.508 131 G HA2 0.468 4.367 3.960 -0.101 0.000 0.278 131 G HA3 0.468 4.367 3.960 -0.101 0.000 0.278 131 G C -0.725 174.232 174.900 0.095 0.000 1.389 131 G CA -0.446 44.831 45.100 0.295 0.000 1.050 131 G HN 0.132 nan 8.290 nan 0.000 0.522 132 F N -1.310 118.658 119.950 0.030 0.000 2.408 132 F HA 0.378 4.845 4.527 -0.101 0.000 0.325 132 F C 1.602 177.407 175.800 0.008 0.000 1.082 132 F CA -0.614 57.379 58.000 -0.013 0.000 1.032 132 F CB 1.587 40.500 39.000 -0.145 0.000 1.259 132 F HN 0.298 nan 8.300 nan 0.000 0.503 133 I N 0.787 121.481 120.570 0.207 0.000 2.315 133 I HA -0.296 3.814 4.170 -0.101 0.000 0.251 133 I C 1.800 177.969 176.117 0.087 0.000 1.125 133 I CA 1.493 62.860 61.300 0.111 0.000 1.392 133 I CB -0.062 37.984 38.000 0.077 0.000 1.065 133 I HN 0.701 nan 8.210 nan 0.000 0.424 134 E N 0.358 120.611 120.200 0.088 0.000 2.253 134 E HA -0.296 3.994 4.350 -0.101 0.000 0.202 134 E C 1.637 178.263 176.600 0.044 0.000 1.014 134 E CA 1.359 57.779 56.400 0.033 0.000 0.823 134 E CB -0.048 29.634 29.700 -0.031 0.000 0.736 134 E HN 0.628 nan 8.360 nan 0.000 0.478 135 Q N -1.181 118.667 119.800 0.081 0.000 2.171 135 Q HA 0.331 4.611 4.340 -0.101 0.000 0.218 135 Q C -0.456 175.597 176.000 0.088 0.000 0.822 135 Q CA -0.122 55.731 55.803 0.085 0.000 0.987 135 Q CB 1.309 30.113 28.738 0.110 0.000 1.144 135 Q HN 0.109 nan 8.270 nan 0.000 0.494 136 A N 1.429 124.291 122.820 0.069 0.000 2.454 136 A HA 0.278 4.537 4.320 -0.101 0.000 0.260 136 A C 0.129 177.731 177.584 0.031 0.000 1.106 136 A CA -0.304 51.758 52.037 0.042 0.000 0.780 136 A CB -0.120 18.889 19.000 0.016 0.000 1.044 136 A HN 0.287 nan 8.150 nan 0.000 0.498 137 I N 2.039 122.634 120.570 0.041 0.000 2.710 137 I HA 0.221 4.330 4.170 -0.101 0.000 0.286 137 I C 1.581 177.686 176.117 -0.021 0.000 1.181 137 I CA 1.575 62.901 61.300 0.043 0.000 1.430 137 I CB 0.313 38.388 38.000 0.124 0.000 1.367 137 I HN 1.023 nan 8.210 nan 0.000 0.577 138 G N 4.676 113.471 108.800 -0.009 0.000 2.175 138 G HA2 -0.384 3.516 3.960 -0.101 0.000 0.265 138 G HA3 -0.384 3.516 3.960 -0.101 0.000 0.265 138 G C 0.840 175.718 174.900 -0.037 0.000 0.979 138 G CA 0.497 45.578 45.100 -0.032 0.000 0.663 138 G HN 0.765 nan 8.290 nan 0.000 0.533 139 R N -2.467 118.019 120.500 -0.023 0.000 3.863 139 R HA -0.207 4.073 4.340 -0.101 0.000 0.313 139 R C 1.003 177.283 176.300 -0.033 0.000 1.202 139 R CA 1.145 57.234 56.100 -0.018 0.000 0.852 139 R CB -2.342 27.950 30.300 -0.014 0.000 1.292 139 R HN 1.707 nan 8.270 nan 0.000 0.519 140 V N -1.961 117.919 119.914 -0.058 0.000 2.686 140 V HA 0.347 4.407 4.120 -0.101 0.000 0.295 140 V C 0.888 176.951 176.094 -0.052 0.000 1.055 140 V CA -0.290 61.965 62.300 -0.074 0.000 1.050 140 V CB 1.758 33.506 31.823 -0.125 0.000 0.984 140 V HN 0.123 nan 8.190 nan 0.000 0.482 141 T N 7.880 122.409 114.554 -0.042 0.000 2.829 141 T HA 0.263 4.553 4.350 -0.101 0.000 0.293 141 T C -2.253 172.434 174.700 -0.022 0.000 0.970 141 T CA 0.034 62.121 62.100 -0.021 0.000 1.168 141 T CB 0.464 69.317 68.868 -0.024 0.000 0.911 141 T HN 0.782 nan 8.240 nan 0.000 0.535 142 P HA 0.259 nan 4.420 nan 0.000 0.274 142 P C 1.178 178.489 177.300 0.019 0.000 1.231 142 P CA -0.591 62.515 63.100 0.010 0.000 0.790 142 P CB 0.644 32.372 31.700 0.046 0.000 0.951 143 I N 1.450 122.029 120.570 0.015 0.000 2.194 143 I HA -0.310 3.800 4.170 -0.101 0.000 0.246 143 I C 1.793 177.941 176.117 0.050 0.000 1.093 143 I CA 1.685 62.996 61.300 0.019 0.000 1.355 143 I CB -0.199 37.811 38.000 0.017 0.000 1.046 143 I HN 0.235 nan 8.210 nan 0.000 0.413 144 F N 1.956 121.870 119.950 -0.060 0.000 2.134 144 F HA -0.262 4.205 4.527 -0.100 0.000 0.299 144 F C 1.925 177.730 175.800 0.007 0.000 1.097 144 F CA 2.128 60.102 58.000 -0.042 0.000 1.264 144 F CB -0.522 38.432 39.000 -0.076 0.000 1.001 144 F HN 0.184 nan 8.300 nan 0.000 0.479 145 D N 0.065 120.486 120.400 0.034 0.000 2.106 145 D HA -0.241 4.339 4.640 -0.101 0.000 0.191 145 D C 1.950 178.185 176.300 -0.108 0.000 0.997 145 D CA 1.669 55.645 54.000 -0.040 0.000 0.834 145 D CB -0.543 40.269 40.800 0.019 0.000 0.956 145 D HN 0.212 nan 8.370 nan 0.000 0.448 146 N N 0.052 118.706 118.700 -0.078 0.000 2.205 146 N HA -0.098 4.582 4.740 -0.101 0.000 0.186 146 N C 1.913 177.350 175.510 -0.122 0.000 1.015 146 N CA 0.546 53.549 53.050 -0.080 0.000 0.862 146 N CB -0.143 38.314 38.487 -0.050 0.000 0.986 146 N HN 0.314 nan 8.380 nan 0.000 0.429 147 I N 0.766 121.221 120.570 -0.191 0.000 2.233 147 I HA -0.163 3.946 4.170 -0.101 0.000 0.243 147 I C 2.039 177.971 176.117 -0.308 0.000 1.093 147 I CA 0.604 61.760 61.300 -0.241 0.000 1.380 147 I CB -0.159 37.674 38.000 -0.279 0.000 1.067 147 I HN 0.007 nan 8.210 nan 0.000 0.413 148 I N 0.918 121.210 120.570 -0.463 0.000 2.185 148 I HA -0.352 3.757 4.170 -0.101 0.000 0.246 148 I C 2.606 178.625 176.117 -0.163 0.000 1.088 148 I CA 2.011 63.114 61.300 -0.330 0.000 1.347 148 I CB -0.417 37.403 38.000 -0.300 0.000 1.041 148 I HN 0.336 nan 8.210 nan 0.000 0.415 149 S N -0.205 115.417 115.700 -0.130 0.000 2.481 149 S HA -0.158 4.251 4.470 -0.101 0.000 0.231 149 S C 1.741 176.302 174.600 -0.064 0.000 0.996 149 S CA 0.518 58.672 58.200 -0.076 0.000 0.942 149 S CB -0.338 62.827 63.200 -0.059 0.000 0.768 149 S HN 0.519 nan 8.310 nan 0.000 0.520 150 Q N 0.965 120.719 119.800 -0.076 0.000 2.436 150 Q HA 0.161 4.441 4.340 -0.101 0.000 0.209 150 Q C 1.317 177.289 176.000 -0.047 0.000 0.965 150 Q CA 0.287 56.057 55.803 -0.055 0.000 0.910 150 Q CB -0.528 28.177 28.738 -0.055 0.000 0.980 150 Q HN 0.787 nan 8.270 nan 0.000 0.491 151 G N 1.012 109.778 108.800 -0.057 0.000 2.341 151 G HA2 -0.286 3.614 3.960 -0.101 0.000 0.292 151 G HA3 -0.286 3.614 3.960 -0.101 0.000 0.292 151 G C 0.711 175.594 174.900 -0.028 0.000 1.021 151 G CA 0.569 45.645 45.100 -0.040 0.000 0.905 151 G HN 0.402 nan 8.290 nan 0.000 0.508 152 V N -3.140 116.753 119.914 -0.034 0.000 2.949 152 V HA 0.461 4.521 4.120 -0.101 0.000 0.245 152 V C 1.643 177.735 176.094 -0.004 0.000 1.086 152 V CA 0.503 62.793 62.300 -0.017 0.000 1.097 152 V CB -0.194 31.618 31.823 -0.018 0.000 0.762 152 V HN 0.353 nan 8.190 nan 0.000 0.470 153 L N 1.483 122.701 121.223 -0.009 0.000 2.439 153 L HA 0.238 4.518 4.340 -0.101 0.000 0.269 153 L C 1.826 178.717 176.870 0.036 0.000 1.179 153 L CA 0.161 55.017 54.840 0.028 0.000 0.828 153 L CB 0.653 42.743 42.059 0.052 0.000 1.106 153 L HN 0.200 nan 8.230 nan 0.000 0.467 154 K N 1.793 122.224 120.400 0.051 0.000 2.059 154 K HA -0.173 4.087 4.320 -0.101 0.000 0.212 154 K C 0.073 176.703 176.600 0.050 0.000 1.050 154 K CA 1.705 58.020 56.287 0.048 0.000 0.927 154 K CB 0.272 32.806 32.500 0.057 0.000 0.714 154 K HN 0.783 nan 8.250 nan 0.000 0.447 155 E N -1.127 119.118 120.200 0.074 0.000 2.449 155 E HA 0.187 4.477 4.350 -0.101 0.000 0.278 155 E C -1.402 175.281 176.600 0.137 0.000 0.992 155 E CA -0.955 55.491 56.400 0.076 0.000 0.807 155 E CB 0.852 30.583 29.700 0.052 0.000 1.350 155 E HN -0.095 nan 8.360 nan 0.000 0.462 156 D N 1.462 121.948 120.400 0.142 0.000 2.801 156 D HA 0.186 4.766 4.640 -0.101 0.000 0.232 156 D C -0.298 176.228 176.300 0.377 0.000 1.128 156 D CA 0.293 54.450 54.000 0.263 0.000 1.003 156 D CB 0.196 41.106 40.800 0.183 0.000 1.110 156 D HN 0.386 nan 8.370 nan 0.000 0.477 157 V N -1.636 118.510 119.914 0.387 0.000 3.159 157 V HA 0.892 4.952 4.120 -0.101 0.000 0.308 157 V C -1.136 175.027 176.094 0.116 0.000 1.190 157 V CA -1.213 61.143 62.300 0.093 0.000 1.037 157 V CB 2.309 34.105 31.823 -0.045 0.000 1.060 157 V HN 0.041 nan 8.190 nan 0.000 0.437 158 F N -0.386 119.471 119.950 -0.155 0.000 2.654 158 F HA 0.941 5.408 4.527 -0.100 0.000 0.308 158 F C -0.605 175.167 175.800 -0.047 0.000 1.108 158 F CA -0.790 57.096 58.000 -0.190 0.000 0.957 158 F CB 1.364 40.061 39.000 -0.505 0.000 1.309 158 F HN 0.574 nan 8.300 nan 0.000 0.446 159 S N 1.122 116.914 115.700 0.153 0.000 2.570 159 S HA 0.781 5.190 4.470 -0.101 0.000 0.286 159 S C -1.801 172.782 174.600 -0.029 0.000 1.099 159 S CA -0.525 57.743 58.200 0.114 0.000 0.913 159 S CB 1.588 64.953 63.200 0.276 0.000 1.085 159 S HN 0.484 nan 8.310 nan 0.000 0.480 160 F N 2.196 121.930 119.950 -0.360 0.000 2.493 160 F HA 0.443 4.908 4.527 -0.103 0.000 0.329 160 F C -0.651 174.720 175.800 -0.715 0.000 1.126 160 F CA -0.802 56.933 58.000 -0.442 0.000 0.937 160 F CB 1.244 39.968 39.000 -0.459 0.000 1.146 160 F HN 0.583 nan 8.300 nan 0.000 0.442 161 Y N 4.662 124.696 120.300 -0.444 0.000 2.331 161 Y HA 0.529 5.020 4.550 -0.099 0.000 0.338 161 Y C -1.868 174.060 175.900 0.047 0.000 0.976 161 Y CA -1.385 56.576 58.100 -0.231 0.000 1.137 161 Y CB 0.503 38.956 38.460 -0.011 0.000 1.172 161 Y HN 0.401 nan 8.280 nan 0.000 0.478 162 Y N 5.288 125.159 120.300 -0.715 0.000 2.328 162 Y HA 0.307 4.799 4.550 -0.096 0.000 0.336 162 Y C 0.295 175.698 175.900 -0.828 0.000 0.960 162 Y CA -1.611 55.992 58.100 -0.828 0.000 1.134 162 Y CB 1.190 39.096 38.460 -0.924 0.000 1.166 162 Y HN 0.712 nan 8.280 nan 0.000 0.464 163 N N 2.298 120.696 118.700 -0.503 0.000 2.483 163 N HA 0.270 4.950 4.740 -0.101 0.000 0.269 163 N C -0.383 175.185 175.510 0.096 0.000 1.209 163 N CA -0.662 52.273 53.050 -0.192 0.000 0.969 163 N CB 0.849 39.326 38.487 -0.016 0.000 1.173 163 N HN 0.546 nan 8.380 nan 0.000 0.475 164 R N 1.084 121.650 120.500 0.110 0.000 2.539 164 R HA 0.048 4.328 4.340 -0.101 0.000 0.275 164 R C -0.681 175.685 176.300 0.110 0.000 1.077 164 R CA -0.551 55.627 56.100 0.129 0.000 1.097 164 R CB 0.383 30.747 30.300 0.107 0.000 1.018 164 R HN 0.548 nan 8.270 nan 0.000 0.483 165 D N 1.179 121.639 120.400 0.100 0.000 2.450 165 D HA 0.035 4.615 4.640 -0.101 0.000 0.247 165 D C 0.010 176.346 176.300 0.060 0.000 1.162 165 D CA 1.339 55.369 54.000 0.050 0.000 0.879 165 D CB 0.536 41.353 40.800 0.028 0.000 1.163 165 D HN 0.494 nan 8.370 nan 0.000 0.472 172 L N 4.557 125.853 121.223 0.121 0.000 2.640 172 L HA 0.220 4.499 4.340 -0.101 0.000 0.280 172 L C 1.763 178.699 176.870 0.110 0.000 1.229 172 L CA 1.699 56.611 54.840 0.120 0.000 0.919 172 L CB 0.413 42.574 42.059 0.170 0.000 1.168 172 L HN 0.918 nan 8.230 nan 0.000 0.496 173 G N 2.352 111.178 108.800 0.044 0.000 2.511 173 G HA2 0.403 4.303 3.960 -0.101 0.000 0.217 173 G HA3 0.403 4.303 3.960 -0.101 0.000 0.217 173 G C 0.573 175.508 174.900 0.058 0.000 1.133 173 G CA 0.677 45.786 45.100 0.015 0.000 0.792 173 G HN 1.010 nan 8.290 nan 0.000 0.539 174 G N -1.824 107.010 108.800 0.057 0.000 2.341 174 G HA2 0.502 4.402 3.960 -0.101 0.000 0.299 174 G HA3 0.502 4.402 3.960 -0.101 0.000 0.299 174 G C -1.991 172.983 174.900 0.124 0.000 1.274 174 G CA -0.331 44.780 45.100 0.018 0.000 0.853 174 G HN 0.403 nan 8.290 nan 0.000 0.493 175 Q N -0.542 119.333 119.800 0.124 0.000 2.443 175 Q HA 0.466 4.745 4.340 -0.101 0.000 0.258 175 Q C -1.688 174.230 176.000 -0.137 0.000 0.967 175 Q CA -0.644 55.183 55.803 0.041 0.000 0.951 175 Q CB 1.927 30.739 28.738 0.123 0.000 1.459 175 Q HN 0.610 nan 8.270 nan 0.000 0.415 176 I N 3.051 123.424 120.570 -0.328 0.000 2.392 176 I HA 0.497 4.606 4.170 -0.101 0.000 0.295 176 I C -0.438 175.506 176.117 -0.287 0.000 0.985 176 I CA -1.047 59.913 61.300 -0.566 0.000 1.221 176 I CB 1.800 39.217 38.000 -0.972 0.000 1.366 176 I HN 0.306 nan 8.210 nan 0.000 0.467 177 V N 7.051 126.866 119.914 -0.164 0.000 2.444 177 V HA 0.397 4.457 4.120 -0.101 0.000 0.294 177 V C -0.117 175.999 176.094 0.036 0.000 1.022 177 V CA -0.586 61.712 62.300 -0.003 0.000 0.850 177 V CB 1.774 33.680 31.823 0.139 0.000 0.992 177 V HN 0.463 nan 8.190 nan 0.000 0.426 178 L N 4.454 125.715 121.223 0.063 0.000 2.275 178 L HA 0.728 5.007 4.340 -0.101 0.000 0.288 178 L C 1.234 178.240 176.870 0.226 0.000 1.046 178 L CA 0.271 55.235 54.840 0.207 0.000 0.805 178 L CB 1.130 43.309 42.059 0.200 0.000 1.193 178 L HN 0.939 nan 8.230 nan 0.000 0.426 179 G N 1.966 110.949 108.800 0.305 0.000 2.194 179 G HA2 -0.054 3.846 3.960 -0.101 0.000 0.236 179 G HA3 -0.054 3.846 3.960 -0.101 0.000 0.236 179 G C 0.245 175.236 174.900 0.152 0.000 0.987 179 G CA -0.141 45.089 45.100 0.216 0.000 0.635 179 G HN 1.212 nan 8.290 nan 0.000 0.520 180 G N -1.647 107.239 108.800 0.144 0.000 2.393 180 G HA2 0.686 4.585 3.960 -0.101 0.000 0.264 180 G HA3 0.686 4.585 3.960 -0.101 0.000 0.264 180 G C -1.120 173.878 174.900 0.162 0.000 1.221 180 G CA 0.757 45.930 45.100 0.122 0.000 0.912 180 G HN 1.265 nan 8.290 nan 0.000 0.483 181 S N -0.194 115.641 115.700 0.225 0.000 2.546 181 S HA 0.557 4.967 4.470 -0.101 0.000 0.274 181 S C -1.976 172.842 174.600 0.362 0.000 1.121 181 S CA -0.551 57.884 58.200 0.391 0.000 0.887 181 S CB 2.107 65.550 63.200 0.405 0.000 1.094 181 S HN 0.681 nan 8.310 nan 0.000 0.474 182 D N 2.176 122.792 120.400 0.360 0.000 2.359 182 D HA 0.393 4.972 4.640 -0.101 0.000 0.230 182 D C -1.813 174.420 176.300 -0.112 0.000 1.118 182 D CA -2.207 51.890 54.000 0.162 0.000 0.844 182 D CB 1.469 42.417 40.800 0.247 0.000 1.059 182 D HN 0.046 nan 8.370 nan 0.000 0.493 183 P HA -0.115 nan 4.420 nan 0.000 0.222 183 P C 1.214 178.081 177.300 -0.722 0.000 1.147 183 P CA 0.689 63.276 63.100 -0.855 0.000 0.790 183 P CB 0.336 31.753 31.700 -0.471 0.000 0.780 184 Q N -1.131 118.368 119.800 -0.503 0.000 2.297 184 Q HA -0.176 4.104 4.340 -0.101 0.000 0.208 184 Q C 1.052 176.579 176.000 -0.787 0.000 0.981 184 Q CA 1.542 56.983 55.803 -0.604 0.000 0.876 184 Q CB -0.748 27.601 28.738 -0.649 0.000 0.921 184 Q HN 0.602 nan 8.270 nan 0.000 0.446 185 H N -1.954 116.876 119.070 -0.400 0.000 2.755 185 H HA 0.141 4.638 4.556 -0.099 0.000 0.273 185 H C -0.450 174.752 175.328 -0.211 0.000 1.055 185 H CA -0.335 55.471 56.048 -0.403 0.000 1.191 185 H CB 0.450 29.871 29.762 -0.568 0.000 1.536 185 H HN 0.187 nan 8.280 nan 0.000 0.529 186 Y N -0.810 119.305 120.300 -0.308 0.000 2.638 186 Y HA 0.585 5.074 4.550 -0.101 0.000 0.339 186 Y C -0.956 174.804 175.900 -0.233 0.000 1.084 186 Y CA -1.597 56.344 58.100 -0.266 0.000 1.068 186 Y CB 1.371 39.524 38.460 -0.511 0.000 1.294 186 Y HN 0.063 nan 8.280 nan 0.000 0.480 187 E N 0.565 120.775 120.200 0.016 0.000 2.416 187 E HA 0.677 4.966 4.350 -0.101 0.000 0.273 187 E C 0.097 176.725 176.600 0.046 0.000 0.935 187 E CA -0.958 55.410 56.400 -0.054 0.000 0.784 187 E CB 2.015 31.679 29.700 -0.060 0.000 1.301 187 E HN 1.428 nan 8.360 nan 0.000 0.454 188 G N 1.321 110.125 108.800 0.007 0.000 2.569 188 G HA2 -0.242 3.657 3.960 -0.101 0.000 0.259 188 G HA3 -0.242 3.657 3.960 -0.101 0.000 0.259 188 G C -0.783 174.138 174.900 0.034 0.000 1.263 188 G CA 0.017 45.127 45.100 0.017 0.000 0.928 188 G HN 0.706 nan 8.290 nan 0.000 0.572 189 N N -0.809 117.881 118.700 -0.016 0.000 2.312 189 N HA 0.630 5.309 4.740 -0.101 0.000 0.296 189 N C -0.860 174.550 175.510 -0.165 0.000 1.193 189 N CA -0.594 52.435 53.050 -0.035 0.000 0.773 189 N CB 1.327 39.853 38.487 0.064 0.000 1.435 189 N HN 0.286 nan 8.380 nan 0.000 0.484 190 F N 0.768 120.649 119.950 -0.116 0.000 2.429 190 F HA 0.139 4.606 4.527 -0.101 0.000 0.348 190 F C 1.278 176.946 175.800 -0.219 0.000 1.109 190 F CA 0.134 57.941 58.000 -0.323 0.000 1.232 190 F CB 0.447 39.041 39.000 -0.676 0.000 1.157 190 F HN 0.243 nan 8.300 nan 0.000 0.564 191 H N 3.381 122.388 119.070 -0.106 0.000 2.572 191 H HA 0.388 4.884 4.556 -0.101 0.000 0.359 191 H C -1.665 173.551 175.328 -0.187 0.000 1.134 191 H CA -0.695 55.348 56.048 -0.009 0.000 1.187 191 H CB 1.343 31.179 29.762 0.124 0.000 1.597 191 H HN 0.561 nan 8.280 nan 0.000 0.524 192 Y N 2.813 122.731 120.300 -0.635 0.000 2.485 192 Y HA 0.374 4.864 4.550 -0.101 0.000 0.345 192 Y C -0.363 175.206 175.900 -0.550 0.000 0.998 192 Y CA -0.903 56.914 58.100 -0.471 0.000 1.059 192 Y CB 1.769 40.051 38.460 -0.296 0.000 1.234 192 Y HN 0.436 nan 8.280 nan 0.000 0.461 193 I N 1.834 122.308 120.570 -0.161 0.000 2.436 193 I HA 0.289 4.398 4.170 -0.101 0.000 0.289 193 I C -0.538 175.566 176.117 -0.021 0.000 1.010 193 I CA -0.762 60.501 61.300 -0.061 0.000 1.098 193 I CB 1.434 39.438 38.000 0.006 0.000 1.266 193 I HN 0.555 nan 8.210 nan 0.000 0.434 194 N N 5.010 123.709 118.700 -0.001 0.000 2.453 194 N HA 0.358 5.037 4.740 -0.101 0.000 0.253 194 N C -0.716 174.803 175.510 0.016 0.000 1.252 194 N CA -0.554 52.499 53.050 0.005 0.000 0.917 194 N CB 0.593 39.077 38.487 -0.005 0.000 1.117 194 N HN 0.397 nan 8.380 nan 0.000 0.442 195 L N 1.873 123.107 121.223 0.018 0.000 2.436 195 L HA 0.117 4.397 4.340 -0.101 0.000 0.265 195 L C 1.483 178.336 176.870 -0.028 0.000 1.168 195 L CA -0.262 54.583 54.840 0.008 0.000 0.815 195 L CB 0.537 42.573 42.059 -0.038 0.000 1.109 195 L HN 0.618 nan 8.230 nan 0.000 0.462 196 I N 0.894 121.447 120.570 -0.028 0.000 2.226 196 I HA -0.211 3.899 4.170 -0.101 0.000 0.245 196 I C 0.683 176.758 176.117 -0.071 0.000 1.100 196 I CA 1.605 62.884 61.300 -0.036 0.000 1.374 196 I CB -0.106 37.880 38.000 -0.023 0.000 1.057 196 I HN 0.659 nan 8.210 nan 0.000 0.413 197 K N -0.796 119.532 120.400 -0.119 0.000 2.556 197 K HA 0.421 4.680 4.320 -0.101 0.000 0.274 197 K C -0.389 176.015 176.600 -0.328 0.000 0.966 197 K CA -0.884 55.297 56.287 -0.177 0.000 0.865 197 K CB 0.958 33.366 32.500 -0.154 0.000 1.444 197 K HN -0.077 nan 8.250 nan 0.000 0.433 198 T N -1.718 112.607 114.554 -0.382 0.000 2.795 198 T HA 0.382 4.671 4.350 -0.101 0.000 0.314 198 T C 1.190 175.362 174.700 -0.879 0.000 1.069 198 T CA 0.573 62.249 62.100 -0.706 0.000 1.071 198 T CB 0.604 69.202 68.868 -0.450 0.000 0.988 198 T HN 1.310 nan 8.240 nan 0.000 0.543 199 G N -0.710 107.095 108.800 -1.658 0.000 2.234 199 G HA2 -0.124 3.776 3.960 -0.101 0.000 0.235 199 G HA3 -0.124 3.776 3.960 -0.101 0.000 0.235 199 G C 0.049 174.523 174.900 -0.709 0.000 0.997 199 G CA 0.029 44.537 45.100 -0.986 0.000 0.623 199 G HN 1.586 nan 8.290 nan 0.000 0.514 200 V N -0.024 119.401 119.914 -0.815 0.000 2.891 200 V HA 0.661 4.720 4.120 -0.101 0.000 0.304 200 V C -1.087 174.954 176.094 -0.087 0.000 1.171 200 V CA -1.101 61.072 62.300 -0.211 0.000 0.943 200 V CB 1.320 33.097 31.823 -0.077 0.000 1.037 200 V HN 0.405 nan 8.190 nan 0.000 0.427 201 W N 5.425 126.924 121.300 0.332 0.000 1.438 201 W HA 0.503 5.103 4.660 -0.100 0.000 0.455 201 W C 0.431 177.054 176.519 0.175 0.000 0.656 201 W CA -0.009 57.527 57.345 0.318 0.000 2.049 201 W CB 0.174 29.834 29.460 0.333 0.000 1.683 201 W HN 0.587 nan 8.180 nan 0.000 0.228 202 Q N 3.014 122.974 119.800 0.267 0.000 2.331 202 Q HA 0.607 4.886 4.340 -0.101 0.000 0.272 202 Q C -0.741 175.319 176.000 0.101 0.000 1.062 202 Q CA -0.812 55.087 55.803 0.160 0.000 0.806 202 Q CB 1.994 30.793 28.738 0.102 0.000 1.312 202 Q HN 0.450 nan 8.270 nan 0.000 0.431 203 I N -0.968 119.652 120.570 0.083 0.000 2.934 203 I HA 0.515 4.625 4.170 -0.101 0.000 0.306 203 I C -0.689 175.451 176.117 0.037 0.000 1.110 203 I CA -1.264 60.068 61.300 0.053 0.000 1.019 203 I CB 2.109 40.140 38.000 0.052 0.000 1.227 203 I HN 0.427 nan 8.210 nan 0.000 0.434 204 Q N 3.090 122.906 119.800 0.027 0.000 2.337 204 Q HA 0.307 4.587 4.340 -0.101 0.000 0.270 204 Q C -0.900 175.105 176.000 0.007 0.000 1.002 204 Q CA 0.399 56.212 55.803 0.017 0.000 0.888 204 Q CB 1.280 30.022 28.738 0.007 0.000 1.222 204 Q HN 0.756 nan 8.270 nan 0.000 0.400 205 M N 2.778 122.370 119.600 -0.013 0.000 2.364 205 M HA 0.243 4.662 4.480 -0.101 0.000 0.334 205 M C 0.023 176.287 176.300 -0.061 0.000 1.107 205 M CA -0.098 55.177 55.300 -0.042 0.000 0.988 205 M CB 1.045 33.573 32.600 -0.120 0.000 1.673 205 M HN 0.377 nan 8.290 nan 0.000 0.441 206 K N 2.294 122.640 120.400 -0.090 0.000 2.358 206 K HA 0.467 4.727 4.320 -0.101 0.000 0.197 206 K C -0.071 176.454 176.600 -0.125 0.000 1.025 206 K CA 0.014 56.186 56.287 -0.191 0.000 1.104 206 K CB 0.903 33.079 32.500 -0.540 0.000 0.855 206 K HN 0.876 nan 8.250 nan 0.000 0.531 207 G N 0.067 108.831 108.800 -0.060 0.000 2.368 207 G HA2 0.180 4.080 3.960 -0.101 0.000 0.303 207 G HA3 0.180 4.080 3.960 -0.101 0.000 0.303 207 G C -1.833 172.990 174.900 -0.129 0.000 1.590 207 G CA -0.978 44.090 45.100 -0.053 0.000 0.938 207 G HN -0.119 nan 8.290 nan 0.000 0.675 208 V N 0.726 120.516 119.914 -0.208 0.000 2.487 208 V HA 0.768 4.827 4.120 -0.101 0.000 0.298 208 V C 0.167 176.104 176.094 -0.263 0.000 1.028 208 V CA -0.717 61.349 62.300 -0.390 0.000 0.860 208 V CB 1.725 33.216 31.823 -0.553 0.000 0.991 208 V HN 0.887 nan 8.190 nan 0.000 0.427 209 S N 3.027 118.553 115.700 -0.290 0.000 2.501 209 S HA 0.714 5.124 4.470 -0.101 0.000 0.301 209 S C -0.455 174.035 174.600 -0.183 0.000 1.096 209 S CA -0.608 57.484 58.200 -0.180 0.000 1.063 209 S CB 2.013 65.132 63.200 -0.134 0.000 1.042 209 S HN 0.465 nan 8.310 nan 0.000 0.494 210 V N 3.141 122.987 119.914 -0.114 0.000 2.384 210 V HA 0.645 4.705 4.120 -0.101 0.000 0.287 210 V C 1.157 177.223 176.094 -0.047 0.000 1.020 210 V CA 0.345 62.595 62.300 -0.083 0.000 0.850 210 V CB 0.269 32.054 31.823 -0.063 0.000 0.987 210 V HN 1.218 nan 8.190 nan 0.000 0.436 211 G N 5.574 114.357 108.800 -0.029 0.000 2.672 211 G HA2 -0.353 3.546 3.960 -0.101 0.000 0.332 211 G HA3 -0.353 3.546 3.960 -0.101 0.000 0.332 211 G C 1.253 176.134 174.900 -0.031 0.000 1.213 211 G CA 0.928 46.018 45.100 -0.016 0.000 0.980 211 G HN 0.707 nan 8.290 nan 0.000 0.548 212 S N 0.553 116.237 115.700 -0.027 0.000 2.458 212 S HA 0.337 4.747 4.470 -0.101 0.000 0.223 212 S C 0.997 175.576 174.600 -0.035 0.000 1.019 212 S CA 1.216 59.398 58.200 -0.030 0.000 0.937 212 S CB 0.090 63.277 63.200 -0.021 0.000 0.788 212 S HN 0.919 nan 8.310 nan 0.000 0.511 213 S N 1.859 117.538 115.700 -0.035 0.000 2.472 213 S HA 0.393 4.802 4.470 -0.101 0.000 0.303 213 S C -0.313 174.263 174.600 -0.040 0.000 1.099 213 S CA -0.736 57.446 58.200 -0.030 0.000 1.077 213 S CB 1.563 64.751 63.200 -0.021 0.000 1.031 213 S HN 0.129 nan 8.310 nan 0.000 0.487 214 T N 3.133 117.668 114.554 -0.032 0.000 2.817 214 T HA 0.104 4.393 4.350 -0.101 0.000 0.295 214 T C 0.977 175.660 174.700 -0.027 0.000 0.958 214 T CA -0.068 62.011 62.100 -0.035 0.000 1.157 214 T CB 0.230 69.089 68.868 -0.015 0.000 0.898 214 T HN 0.499 nan 8.240 nan 0.000 0.536 215 L N 4.220 125.421 121.223 -0.036 0.000 2.425 215 L HA 0.481 4.761 4.340 -0.101 0.000 0.215 215 L C -0.138 176.739 176.870 0.012 0.000 1.065 215 L CA 1.016 55.848 54.840 -0.015 0.000 0.842 215 L CB 0.336 42.381 42.059 -0.022 0.000 1.033 215 L HN 0.519 nan 8.230 nan 0.000 0.474 216 L N -2.543 118.687 121.223 0.012 0.000 2.371 216 L HA 0.290 4.569 4.340 -0.101 0.000 0.262 216 L C 0.464 177.364 176.870 0.050 0.000 1.006 216 L CA -0.848 54.036 54.840 0.073 0.000 0.818 216 L CB 1.942 44.106 42.059 0.175 0.000 1.354 216 L HN -0.031 nan 8.230 nan 0.000 0.415 217 c N 0.740 119.400 118.600 0.101 0.000 4.392 217 c HA -0.154 4.356 4.570 -0.101 0.000 0.280 217 c C 1.998 176.103 174.090 0.025 0.000 1.381 217 c CA 0.875 57.255 56.329 0.085 0.000 1.871 217 c CB -1.593 40.943 42.510 0.043 0.000 1.323 217 c HN 1.061 nan 8.230 nan 0.000 0.772 218 E N -0.155 120.057 120.200 0.020 0.000 2.204 218 E HA -0.143 4.146 4.350 -0.101 0.000 0.195 218 E C 0.976 177.576 176.600 0.000 0.000 0.990 218 E CA 1.716 58.118 56.400 0.003 0.000 0.821 218 E CB -0.464 29.240 29.700 0.006 0.000 0.750 218 E HN 0.825 nan 8.360 nan 0.000 0.477 219 D N 1.273 121.682 120.400 0.015 0.000 2.336 219 D HA 0.216 4.796 4.640 -0.101 0.000 0.228 219 D C 0.509 176.817 176.300 0.014 0.000 1.120 219 D CA 0.755 54.762 54.000 0.013 0.000 0.839 219 D CB 0.301 41.113 40.800 0.020 0.000 0.932 219 D HN 0.272 nan 8.370 nan 0.000 0.509 220 G N 0.890 109.695 108.800 0.008 0.000 2.731 220 G HA2 -0.135 3.765 3.960 -0.101 0.000 0.686 220 G HA3 -0.135 3.765 3.960 -0.101 0.000 0.686 220 G C -0.009 174.922 174.900 0.052 0.000 1.395 220 G CA -0.602 44.504 45.100 0.010 0.000 0.870 220 G HN 0.486 nan 8.290 nan 0.000 0.591 221 c N 0.024 118.661 118.600 0.062 0.000 3.284 221 c HA 0.857 5.367 4.570 -0.101 0.000 0.348 221 c C -0.153 174.008 174.090 0.118 0.000 1.448 221 c CA -1.336 55.074 56.329 0.134 0.000 1.223 221 c CB 0.816 43.487 42.510 0.269 0.000 1.588 221 c HN 1.206 nan 8.230 nan 0.000 0.451 222 L N 1.575 122.907 121.223 0.181 0.000 2.344 222 L HA 0.770 5.050 4.340 -0.101 0.000 0.272 222 L C 0.323 177.307 176.870 0.191 0.000 1.035 222 L CA -0.458 54.467 54.840 0.142 0.000 0.807 222 L CB 1.449 43.577 42.059 0.116 0.000 1.237 222 L HN 1.053 nan 8.230 nan 0.000 0.442 223 A N 2.883 125.766 122.820 0.105 0.000 2.375 223 A HA 0.600 4.860 4.320 -0.101 0.000 0.291 223 A C -1.076 176.558 177.584 0.084 0.000 1.160 223 A CA -0.450 51.635 52.037 0.080 0.000 0.747 223 A CB 1.162 20.117 19.000 -0.075 0.000 1.170 223 A HN 0.554 nan 8.150 nan 0.000 0.458 224 L N 3.645 124.938 121.223 0.117 0.000 2.319 224 L HA 0.536 4.815 4.340 -0.101 0.000 0.280 224 L C -0.543 176.399 176.870 0.119 0.000 1.099 224 L CA 0.190 55.114 54.840 0.141 0.000 0.828 224 L CB 1.327 43.471 42.059 0.141 0.000 1.150 224 L HN 0.400 nan 8.230 nan 0.000 0.442 225 V N 4.979 125.004 119.914 0.184 0.000 2.311 225 V HA 0.348 4.408 4.120 -0.101 0.000 0.275 225 V C -0.620 175.577 176.094 0.172 0.000 1.022 225 V CA -0.467 61.930 62.300 0.161 0.000 0.830 225 V CB 0.996 32.950 31.823 0.218 0.000 1.012 225 V HN 0.737 nan 8.190 nan 0.000 0.452 226 D N 3.407 123.851 120.400 0.073 0.000 2.389 226 D HA 0.187 4.767 4.640 -0.101 0.000 0.256 226 D C 1.217 177.491 176.300 -0.043 0.000 1.239 226 D CA -0.138 53.876 54.000 0.023 0.000 0.925 226 D CB 1.864 42.708 40.800 0.075 0.000 1.145 226 D HN 0.564 nan 8.370 nan 0.000 0.542 227 T N -0.364 114.059 114.554 -0.218 0.000 3.113 227 T HA 0.073 4.362 4.350 -0.101 0.000 0.263 227 T C 1.640 176.347 174.700 0.011 0.000 1.143 227 T CA 0.640 62.567 62.100 -0.288 0.000 1.090 227 T CB 0.168 68.462 68.868 -0.957 0.000 0.922 227 T HN 0.287 nan 8.240 nan 0.000 0.521 228 G N 0.642 109.445 108.800 0.005 0.000 2.939 228 G HA2 0.499 4.399 3.960 -0.101 0.000 0.210 228 G HA3 0.499 4.399 3.960 -0.101 0.000 0.210 228 G C 0.544 175.482 174.900 0.065 0.000 1.160 228 G CA 0.018 45.146 45.100 0.048 0.000 0.770 228 G HN 0.788 nan 8.290 nan 0.000 0.543 229 A N 0.365 123.228 122.820 0.071 0.000 2.328 229 A HA 0.595 4.854 4.320 -0.101 0.000 0.284 229 A C 1.416 179.014 177.584 0.024 0.000 1.160 229 A CA -0.011 52.066 52.037 0.066 0.000 0.818 229 A CB 0.846 19.904 19.000 0.097 0.000 1.087 229 A HN 0.112 nan 8.150 nan 0.000 0.504 230 S N 0.807 116.427 115.700 -0.133 0.000 2.428 230 S HA 0.035 4.444 4.470 -0.101 0.000 0.230 230 S C -0.011 174.373 174.600 -0.360 0.000 1.014 230 S CA 1.235 59.216 58.200 -0.364 0.000 0.957 230 S CB -0.322 62.366 63.200 -0.854 0.000 0.784 230 S HN 0.698 nan 8.310 nan 0.000 0.499 231 Y N -0.404 120.004 120.300 0.181 0.000 2.659 231 Y HA 0.556 5.043 4.550 -0.104 0.000 0.333 231 Y C 0.056 176.069 175.900 0.189 0.000 1.064 231 Y CA -1.832 56.398 58.100 0.217 0.000 1.141 231 Y CB 0.395 39.016 38.460 0.269 0.000 1.316 231 Y HN -0.125 nan 8.280 nan 0.000 0.509 232 I N 2.150 122.954 120.570 0.390 0.000 2.452 232 I HA 0.199 4.308 4.170 -0.101 0.000 0.287 232 I C -0.054 176.258 176.117 0.325 0.000 1.079 232 I CA 0.186 61.656 61.300 0.284 0.000 1.387 232 I CB 0.258 38.397 38.000 0.230 0.000 1.404 232 I HN 0.601 nan 8.210 nan 0.000 0.522 233 S N 4.616 120.479 115.700 0.271 0.000 2.568 233 S HA 0.916 5.326 4.470 -0.101 0.000 0.302 233 S C -0.321 174.305 174.600 0.044 0.000 1.082 233 S CA -0.674 57.633 58.200 0.179 0.000 1.009 233 S CB 2.175 65.472 63.200 0.162 0.000 1.069 233 S HN 0.721 nan 8.310 nan 0.000 0.500 234 G N 0.596 109.228 108.800 -0.280 0.000 2.730 234 G HA2 0.619 4.519 3.960 -0.101 0.000 0.289 234 G HA3 0.619 4.519 3.960 -0.101 0.000 0.289 234 G C -0.284 174.301 174.900 -0.525 0.000 1.341 234 G CA -0.501 44.053 45.100 -0.910 0.000 0.932 234 G HN 1.373 nan 8.290 nan 0.000 0.481 235 S N -0.797 114.575 115.700 -0.548 0.000 2.560 235 S HA 0.063 4.473 4.470 -0.101 0.000 0.276 235 S C 1.507 175.976 174.600 -0.218 0.000 1.350 235 S CA 0.924 58.953 58.200 -0.284 0.000 1.024 235 S CB 0.672 63.730 63.200 -0.236 0.000 0.864 235 S HN 0.580 nan 8.310 nan 0.000 0.536 236 T N 2.559 117.047 114.554 -0.111 0.000 2.635 236 T HA -0.182 4.108 4.350 -0.101 0.000 0.267 236 T C 2.292 176.954 174.700 -0.064 0.000 1.040 236 T CA 2.155 64.221 62.100 -0.056 0.000 1.156 236 T CB -1.027 67.829 68.868 -0.019 0.000 0.863 236 T HN 0.953 nan 8.240 nan 0.000 0.430 237 S N 1.344 117.003 115.700 -0.068 0.000 2.370 237 S HA -0.127 4.283 4.470 -0.101 0.000 0.226 237 S C 2.351 176.909 174.600 -0.070 0.000 1.033 237 S CA 1.495 59.665 58.200 -0.051 0.000 1.011 237 S CB -0.746 62.433 63.200 -0.035 0.000 0.852 237 S HN 0.349 nan 8.310 nan 0.000 0.457 238 S N 1.618 117.237 115.700 -0.135 0.000 2.356 238 S HA 0.037 4.446 4.470 -0.101 0.000 0.223 238 S C 1.844 176.364 174.600 -0.134 0.000 1.032 238 S CA 1.306 59.423 58.200 -0.138 0.000 1.005 238 S CB -0.444 62.536 63.200 -0.366 0.000 0.867 238 S HN 0.424 nan 8.310 nan 0.000 0.449 239 I N 1.764 122.205 120.570 -0.215 0.000 2.315 239 I HA -0.098 4.012 4.170 -0.101 0.000 0.248 239 I C 2.280 178.275 176.117 -0.202 0.000 1.117 239 I CA 1.144 62.321 61.300 -0.204 0.000 1.404 239 I CB -1.539 36.341 38.000 -0.199 0.000 1.071 239 I HN 0.368 nan 8.210 nan 0.000 0.419 240 E N 0.938 121.080 120.200 -0.096 0.000 2.048 240 E HA -0.253 4.036 4.350 -0.101 0.000 0.202 240 E C 2.223 178.791 176.600 -0.052 0.000 1.021 240 E CA 1.427 57.806 56.400 -0.035 0.000 0.825 240 E CB -0.085 29.620 29.700 0.008 0.000 0.756 240 E HN 0.351 nan 8.360 nan 0.000 0.454 241 K N 0.412 120.789 120.400 -0.038 0.000 2.044 241 K HA -0.199 4.061 4.320 -0.101 0.000 0.210 241 K C 2.296 178.874 176.600 -0.036 0.000 1.049 241 K CA 0.900 57.175 56.287 -0.020 0.000 0.927 241 K CB -0.424 32.080 32.500 0.007 0.000 0.713 241 K HN 0.084 nan 8.250 nan 0.000 0.443 242 L N 1.165 122.357 121.223 -0.052 0.000 2.017 242 L HA -0.169 4.111 4.340 -0.101 0.000 0.208 242 L C 2.212 179.007 176.870 -0.125 0.000 1.073 242 L CA 1.718 56.520 54.840 -0.064 0.000 0.745 242 L CB -0.397 41.643 42.059 -0.031 0.000 0.894 242 L HN 0.136 nan 8.230 nan 0.000 0.432 243 M N -0.915 118.555 119.600 -0.217 0.000 2.254 243 M HA -0.132 4.288 4.480 -0.101 0.000 0.265 243 M C 2.130 178.377 176.300 -0.088 0.000 1.066 243 M CA 1.251 56.400 55.300 -0.252 0.000 1.123 243 M CB -1.054 31.180 32.600 -0.610 0.000 1.388 243 M HN 0.381 nan 8.290 nan 0.000 0.425 244 E N 0.585 120.754 120.200 -0.052 0.000 2.058 244 E HA -0.155 4.135 4.350 -0.101 0.000 0.194 244 E C 2.065 178.658 176.600 -0.011 0.000 0.997 244 E CA 1.459 57.852 56.400 -0.011 0.000 0.801 244 E CB -0.127 29.571 29.700 -0.004 0.000 0.746 244 E HN 0.500 nan 8.360 nan 0.000 0.450 245 A N 0.966 123.772 122.820 -0.022 0.000 2.019 245 A HA -0.138 4.122 4.320 -0.101 0.000 0.219 245 A C 2.098 179.677 177.584 -0.009 0.000 1.164 245 A CA 1.031 53.059 52.037 -0.016 0.000 0.644 245 A CB -0.447 18.538 19.000 -0.025 0.000 0.805 245 A HN 0.141 nan 8.150 nan 0.000 0.449 246 L N -1.647 119.567 121.223 -0.015 0.000 2.446 246 L HA 0.188 4.468 4.340 -0.101 0.000 0.219 246 L C 1.657 178.548 176.870 0.036 0.000 1.116 246 L CA 0.496 55.348 54.840 0.019 0.000 0.844 246 L CB -0.428 41.643 42.059 0.021 0.000 0.970 246 L HN 0.541 nan 8.230 nan 0.000 0.457 247 G N 0.900 109.714 108.800 0.024 0.000 2.198 247 G HA2 -0.230 3.670 3.960 -0.101 0.000 0.257 247 G HA3 -0.230 3.670 3.960 -0.101 0.000 0.257 247 G C 0.221 175.152 174.900 0.052 0.000 1.042 247 G CA 0.163 45.284 45.100 0.035 0.000 0.791 247 G HN 0.510 nan 8.290 nan 0.000 0.502 248 A N -0.489 122.368 122.820 0.061 0.000 2.304 248 A HA 0.798 5.057 4.320 -0.101 0.000 0.301 248 A C 0.344 178.030 177.584 0.170 0.000 1.132 248 A CA 0.013 52.113 52.037 0.106 0.000 0.819 248 A CB 0.963 20.023 19.000 0.101 0.000 1.094 248 A HN 0.587 nan 8.150 nan 0.000 0.492 249 K N 1.537 122.034 120.400 0.162 0.000 2.182 249 K HA 0.336 4.596 4.320 -0.101 0.000 0.262 249 K C -0.265 176.368 176.600 0.054 0.000 0.957 249 K CA -0.566 55.793 56.287 0.120 0.000 0.842 249 K CB 1.019 33.545 32.500 0.044 0.000 1.099 249 K HN 0.698 nan 8.250 nan 0.000 0.438 250 K N 3.436 123.796 120.400 -0.065 0.000 2.326 250 K HA 0.128 4.388 4.320 -0.101 0.000 0.275 250 K C -0.362 176.044 176.600 -0.323 0.000 1.018 250 K CA 0.063 56.066 56.287 -0.473 0.000 0.962 250 K CB 0.695 32.889 32.500 -0.509 0.000 0.953 250 K HN 0.561 nan 8.250 nan 0.000 0.475 251 R N 2.818 123.083 120.500 -0.391 0.000 3.084 251 R HA 0.283 4.563 4.340 -0.101 0.000 0.234 251 R C 1.379 177.443 176.300 -0.394 0.000 1.433 251 R CA -0.885 55.038 56.100 -0.296 0.000 1.053 251 R CB 0.238 30.421 30.300 -0.196 0.000 1.449 251 R HN 0.544 nan 8.270 nan 0.000 0.505 252 L N 0.258 121.172 121.223 -0.515 0.000 2.079 252 L HA -0.171 4.108 4.340 -0.101 0.000 0.210 252 L C 1.046 177.386 176.870 -0.884 0.000 1.081 252 L CA 1.902 56.215 54.840 -0.878 0.000 0.752 252 L CB -0.037 41.139 42.059 -1.472 0.000 0.896 252 L HN 0.520 nan 8.230 nan 0.000 0.433 253 F N -2.171 117.744 119.950 -0.059 0.000 2.831 253 F HA 0.194 4.666 4.527 -0.091 0.000 0.334 253 F C 0.344 176.153 175.800 0.015 0.000 1.071 253 F CA -0.956 57.047 58.000 0.006 0.000 1.172 253 F CB 0.109 39.140 39.000 0.052 0.000 1.054 253 F HN 0.104 nan 8.300 nan 0.000 0.572 254 D N -2.071 118.311 120.400 -0.031 0.000 2.759 254 D HA 0.344 4.924 4.640 -0.101 0.000 0.321 254 D C -1.464 174.613 176.300 -0.371 0.000 1.267 254 D CA -0.802 53.088 54.000 -0.183 0.000 0.933 254 D CB 0.965 41.767 40.800 0.004 0.000 1.431 254 D HN -0.104 nan 8.370 nan 0.000 0.504 255 Y N -0.980 119.222 120.300 -0.164 0.000 2.468 255 Y HA 0.595 5.085 4.550 -0.100 0.000 0.342 255 Y C 0.029 175.908 175.900 -0.035 0.000 1.021 255 Y CA -1.007 57.040 58.100 -0.089 0.000 1.079 255 Y CB 2.340 40.744 38.460 -0.094 0.000 1.226 255 Y HN 0.486 nan 8.280 nan 0.000 0.460 256 V N 0.301 120.295 119.914 0.134 0.000 3.102 256 V HA 0.973 5.033 4.120 -0.101 0.000 0.312 256 V C -0.884 175.263 176.094 0.088 0.000 1.135 256 V CA -1.089 61.267 62.300 0.094 0.000 1.022 256 V CB 1.430 33.284 31.823 0.052 0.000 1.056 256 V HN 0.688 nan 8.190 nan 0.000 0.436 257 V N -0.981 118.972 119.914 0.066 0.000 3.130 257 V HA 0.670 4.730 4.120 -0.101 0.000 0.310 257 V C -0.349 175.762 176.094 0.028 0.000 1.158 257 V CA -1.244 61.084 62.300 0.048 0.000 1.029 257 V CB 1.748 33.599 31.823 0.045 0.000 1.057 257 V HN 0.984 nan 8.190 nan 0.000 0.436 258 K N 0.493 120.906 120.400 0.022 0.000 2.401 258 K HA 0.256 4.516 4.320 -0.101 0.000 0.278 258 K C 0.787 177.387 176.600 0.001 0.000 1.018 258 K CA 0.107 56.403 56.287 0.015 0.000 0.981 258 K CB 0.807 33.319 32.500 0.019 0.000 0.933 258 K HN 0.833 nan 8.250 nan 0.000 0.477 259 c N 2.209 120.802 118.600 -0.011 0.000 2.422 259 c HA -0.122 4.388 4.570 -0.101 0.000 0.279 259 c C 2.253 176.322 174.090 -0.034 0.000 1.305 259 c CA 0.854 57.148 56.329 -0.058 0.000 1.757 259 c CB -1.111 41.352 42.510 -0.078 0.000 1.962 259 c HN 0.934 nan 8.230 nan 0.000 0.499 260 N N 1.361 120.079 118.700 0.030 0.000 2.331 260 N HA -0.136 4.544 4.740 -0.101 0.000 0.180 260 N C 1.220 176.765 175.510 0.059 0.000 1.019 260 N CA 1.200 54.298 53.050 0.079 0.000 0.881 260 N CB -0.535 37.996 38.487 0.074 0.000 0.972 260 N HN 0.608 nan 8.380 nan 0.000 0.435 261 E N 0.431 120.649 120.200 0.030 0.000 2.230 261 E HA 0.060 4.349 4.350 -0.101 0.000 0.192 261 E C 1.954 178.559 176.600 0.008 0.000 0.987 261 E CA 0.488 56.902 56.400 0.024 0.000 0.841 261 E CB -0.264 29.450 29.700 0.023 0.000 0.783 261 E HN 0.477 nan 8.360 nan 0.000 0.481 262 G N 2.583 111.371 108.800 -0.019 0.000 2.833 262 G HA2 -0.303 3.596 3.960 -0.101 0.000 0.226 262 G HA3 -0.303 3.596 3.960 -0.101 0.000 0.226 262 G C -0.894 173.968 174.900 -0.064 0.000 1.228 262 G CA 1.423 46.483 45.100 -0.066 0.000 0.779 262 G HN 0.265 nan 8.290 nan 0.000 0.651 263 P HA -0.091 nan 4.420 nan 0.000 0.218 263 P C 2.108 179.409 177.300 0.002 0.000 1.146 263 P CA 2.293 65.396 63.100 0.005 0.000 0.813 263 P CB -0.394 31.359 31.700 0.088 0.000 0.778 264 T N -4.577 109.984 114.554 0.012 0.000 3.085 264 T HA 0.036 4.325 4.350 -0.101 0.000 0.263 264 T C 0.746 175.458 174.700 0.021 0.000 1.127 264 T CA 0.049 62.160 62.100 0.018 0.000 1.103 264 T CB -0.715 68.167 68.868 0.023 0.000 0.921 264 T HN -0.207 nan 8.240 nan 0.000 0.510 265 L N 3.341 124.574 121.223 0.016 0.000 2.483 265 L HA 0.348 4.628 4.340 -0.101 0.000 0.275 265 L C -1.781 175.141 176.870 0.086 0.000 1.220 265 L CA -1.977 52.898 54.840 0.059 0.000 0.833 265 L CB -0.041 42.064 42.059 0.077 0.000 1.102 265 L HN 0.155 nan 8.230 nan 0.000 0.490 266 P HA 0.094 nan 4.420 nan 0.000 0.275 266 P C -0.956 176.450 177.300 0.176 0.000 1.228 266 P CA -0.666 62.496 63.100 0.103 0.000 0.786 266 P CB 0.522 32.259 31.700 0.062 0.000 0.927 267 D N 1.333 121.805 120.400 0.120 0.000 2.548 267 D HA 0.055 4.634 4.640 -0.101 0.000 0.231 267 D C 0.424 176.768 176.300 0.072 0.000 1.142 267 D CA 0.852 54.931 54.000 0.132 0.000 0.866 267 D CB 0.155 40.993 40.800 0.063 0.000 1.190 267 D HN 0.252 nan 8.370 nan 0.000 0.469 268 I N 1.028 121.632 120.570 0.057 0.000 2.441 268 I HA 0.239 4.349 4.170 -0.101 0.000 0.295 268 I C 0.041 176.050 176.117 -0.180 0.000 0.994 268 I CA -0.522 60.684 61.300 -0.158 0.000 1.144 268 I CB 1.609 39.431 38.000 -0.298 0.000 1.314 268 I HN 0.051 nan 8.210 nan 0.000 0.445 269 S N 5.009 120.485 115.700 -0.372 0.000 2.521 269 S HA 0.631 5.041 4.470 -0.101 0.000 0.295 269 S C -0.890 173.385 174.600 -0.542 0.000 1.098 269 S CA -0.497 57.547 58.200 -0.260 0.000 0.999 269 S CB 1.214 64.335 63.200 -0.132 0.000 1.034 269 S HN 0.265 nan 8.310 nan 0.000 0.483 270 F N 1.896 121.875 119.950 0.048 0.000 2.411 270 F HA 0.324 4.791 4.527 -0.100 0.000 0.352 270 F C 0.593 176.452 175.800 0.099 0.000 1.123 270 F CA -0.632 57.358 58.000 -0.017 0.000 1.044 270 F CB 0.870 39.831 39.000 -0.064 0.000 1.135 270 F HN 0.644 nan 8.300 nan 0.000 0.461 271 H N 5.075 124.178 119.070 0.055 0.000 2.820 271 H HA 0.556 5.051 4.556 -0.101 0.000 0.278 271 H C -1.153 174.246 175.328 0.117 0.000 1.142 271 H CA -0.481 55.610 56.048 0.071 0.000 1.346 271 H CB 0.419 30.178 29.762 -0.005 0.000 1.438 271 H HN 0.559 nan 8.280 nan 0.000 0.473 272 L N 4.555 126.091 121.223 0.521 0.000 2.372 272 L HA 0.325 4.605 4.340 -0.101 0.000 0.274 272 L C 0.736 177.896 176.870 0.483 0.000 0.988 272 L CA -0.547 54.520 54.840 0.379 0.000 0.833 272 L CB 1.920 44.121 42.059 0.238 0.000 1.236 272 L HN 0.983 nan 8.230 nan 0.000 0.410 273 G N 1.923 110.920 108.800 0.328 0.000 2.314 273 G HA2 -0.072 3.828 3.960 -0.101 0.000 0.292 273 G HA3 -0.072 3.828 3.960 -0.101 0.000 0.292 273 G C 0.961 176.114 174.900 0.422 0.000 1.059 273 G CA 0.623 45.946 45.100 0.372 0.000 0.982 273 G HN 1.391 nan 8.290 nan 0.000 0.505 274 G N -1.259 107.748 108.800 0.345 0.000 2.189 274 G HA2 -0.322 3.578 3.960 -0.101 0.000 0.267 274 G HA3 -0.322 3.578 3.960 -0.101 0.000 0.267 274 G C 0.430 175.468 174.900 0.230 0.000 0.975 274 G CA 1.522 46.849 45.100 0.379 0.000 0.644 274 G HN 1.192 nan 8.290 nan 0.000 0.537 275 K N 0.633 121.117 120.400 0.140 0.000 2.207 275 K HA 0.427 4.687 4.320 -0.101 0.000 0.255 275 K C -0.622 175.795 176.600 -0.304 0.000 0.941 275 K CA -0.723 55.441 56.287 -0.206 0.000 0.825 275 K CB 0.877 33.178 32.500 -0.333 0.000 1.119 275 K HN 0.056 nan 8.250 nan 0.000 0.430 276 E N 3.333 123.239 120.200 -0.490 0.000 2.105 276 E HA 0.096 4.386 4.350 -0.101 0.000 0.285 276 E C -1.059 175.262 176.600 -0.464 0.000 1.055 276 E CA -0.198 55.964 56.400 -0.397 0.000 0.843 276 E CB 0.421 29.921 29.700 -0.334 0.000 1.067 276 E HN 0.351 nan 8.360 nan 0.000 0.398 277 Y N 1.333 121.606 120.300 -0.044 0.000 2.404 277 Y HA 0.173 4.663 4.550 -0.100 0.000 0.344 277 Y C 0.625 176.693 175.900 0.280 0.000 0.970 277 Y CA -0.307 57.764 58.100 -0.050 0.000 1.180 277 Y CB 1.152 39.471 38.460 -0.235 0.000 1.138 277 Y HN 0.087 nan 8.280 nan 0.000 0.510 278 T N 5.531 120.338 114.554 0.421 0.000 2.779 278 T HA 0.503 4.793 4.350 -0.101 0.000 0.280 278 T C -0.669 174.226 174.700 0.325 0.000 0.987 278 T CA -0.610 61.671 62.100 0.301 0.000 0.966 278 T CB 0.563 69.513 68.868 0.136 0.000 0.933 278 T HN 0.197 nan 8.240 nan 0.000 0.442 279 L N 3.970 125.385 121.223 0.320 0.000 2.296 279 L HA 0.466 4.745 4.340 -0.101 0.000 0.286 279 L C 1.190 178.227 176.870 0.279 0.000 1.023 279 L CA -0.450 54.555 54.840 0.274 0.000 0.812 279 L CB 1.473 43.769 42.059 0.394 0.000 1.223 279 L HN 0.783 nan 8.230 nan 0.000 0.421 280 T N -1.344 113.305 114.554 0.159 0.000 2.788 280 T HA 0.195 4.485 4.350 -0.101 0.000 0.280 280 T C 1.381 176.059 174.700 -0.037 0.000 0.984 280 T CA -0.025 62.133 62.100 0.095 0.000 0.972 280 T CB 0.817 69.693 68.868 0.013 0.000 1.039 280 T HN 0.633 nan 8.240 nan 0.000 0.530 281 S N 0.734 116.290 115.700 -0.239 0.000 2.383 281 S HA -0.111 4.299 4.470 -0.101 0.000 0.229 281 S C 2.414 176.671 174.600 -0.571 0.000 1.030 281 S CA 0.741 58.458 58.200 -0.804 0.000 1.002 281 S CB -1.291 61.640 63.200 -0.449 0.000 0.829 281 S HN 1.066 nan 8.310 nan 0.000 0.467 282 A N 2.169 124.839 122.820 -0.250 0.000 2.024 282 A HA -0.135 4.125 4.320 -0.101 0.000 0.220 282 A C 1.818 179.319 177.584 -0.137 0.000 1.164 282 A CA 1.651 53.600 52.037 -0.146 0.000 0.643 282 A CB -0.574 18.394 19.000 -0.053 0.000 0.806 282 A HN 0.545 nan 8.150 nan 0.000 0.451 283 D N -2.059 118.267 120.400 -0.123 0.000 2.333 283 D HA 0.010 4.590 4.640 -0.101 0.000 0.208 283 D C 1.088 177.386 176.300 -0.002 0.000 0.984 283 D CA 1.289 55.266 54.000 -0.038 0.000 0.873 283 D CB -0.024 40.789 40.800 0.021 0.000 0.935 283 D HN 0.852 nan 8.370 nan 0.000 0.521 284 Y N -1.473 118.782 120.300 -0.076 0.000 2.563 284 Y HA 0.413 4.902 4.550 -0.102 0.000 0.250 284 Y C -0.100 175.678 175.900 -0.203 0.000 1.126 284 Y CA -0.571 57.462 58.100 -0.112 0.000 1.231 284 Y CB 0.168 38.632 38.460 0.006 0.000 1.288 284 Y HN -0.364 nan 8.280 nan 0.000 0.537 285 V N 2.497 122.172 119.914 -0.398 0.000 2.398 285 V HA 0.226 4.285 4.120 -0.101 0.000 0.286 285 V C -0.718 175.229 176.094 -0.245 0.000 1.026 285 V CA -0.729 61.404 62.300 -0.278 0.000 0.868 285 V CB 0.566 32.221 31.823 -0.280 0.000 0.982 285 V HN 0.105 nan 8.190 nan 0.000 0.443 286 F N 3.362 123.320 119.950 0.014 0.000 2.512 286 F HA 0.243 4.716 4.527 -0.089 0.000 0.350 286 F C 0.978 176.736 175.800 -0.069 0.000 1.212 286 F CA -0.138 57.862 58.000 0.001 0.000 1.099 286 F CB 0.197 39.222 39.000 0.042 0.000 1.238 286 F HN 0.471 nan 8.300 nan 0.000 0.600 287 Q N 2.076 121.892 119.800 0.027 0.000 3.181 287 Q HA 0.092 4.372 4.340 -0.101 0.000 0.293 287 Q C 1.173 177.080 176.000 -0.155 0.000 1.406 287 Q CA 0.162 55.851 55.803 -0.189 0.000 1.026 287 Q CB -0.071 28.479 28.738 -0.313 0.000 1.630 287 Q HN 0.483 nan 8.270 nan 0.000 0.553 288 E N -0.575 119.594 120.200 -0.053 0.000 2.208 288 E HA 0.000 4.290 4.350 -0.101 0.000 0.193 288 E C 0.042 176.621 176.600 -0.035 0.000 0.988 288 E CA 0.435 56.826 56.400 -0.016 0.000 0.828 288 E CB 0.383 30.087 29.700 0.008 0.000 0.763 288 E HN 0.384 nan 8.360 nan 0.000 0.478 289 S N -2.420 113.212 115.700 -0.114 0.000 2.732 289 S HA 0.429 4.838 4.470 -0.101 0.000 0.293 289 S C -0.994 173.455 174.600 -0.251 0.000 1.159 289 S CA -0.709 57.457 58.200 -0.056 0.000 0.847 289 S CB 0.342 63.542 63.200 -0.001 0.000 1.169 289 S HN 0.097 nan 8.310 nan 0.000 0.501 290 Y N 0.636 120.949 120.300 0.021 0.000 2.717 290 Y HA 0.378 4.868 4.550 -0.100 0.000 0.250 290 Y C 0.868 176.776 175.900 0.014 0.000 1.149 290 Y CA -0.239 57.870 58.100 0.015 0.000 1.211 290 Y CB 0.764 39.231 38.460 0.011 0.000 1.289 290 Y HN 0.558 nan 8.280 nan 0.000 0.552 291 S N -0.320 115.453 115.700 0.122 0.000 2.565 291 S HA 0.118 4.528 4.470 -0.101 0.000 0.274 291 S C 1.253 175.885 174.600 0.053 0.000 1.309 291 S CA -0.084 58.164 58.200 0.081 0.000 1.043 291 S CB 1.282 64.519 63.200 0.062 0.000 0.939 291 S HN 0.299 nan 8.310 nan 0.000 0.504 292 S N 3.468 119.197 115.700 0.047 0.000 2.419 292 S HA -0.106 4.303 4.470 -0.101 0.000 0.233 292 S C 1.652 176.268 174.600 0.027 0.000 1.016 292 S CA 1.427 59.647 58.200 0.034 0.000 0.974 292 S CB -0.410 62.808 63.200 0.031 0.000 0.786 292 S HN 0.864 nan 8.310 nan 0.000 0.492 293 K N 1.693 122.109 120.400 0.027 0.000 2.442 293 K HA 0.054 4.314 4.320 -0.101 0.000 0.198 293 K C 0.063 176.675 176.600 0.019 0.000 1.042 293 K CA 0.935 57.235 56.287 0.021 0.000 0.958 293 K CB 0.079 32.592 32.500 0.022 0.000 0.766 293 K HN 0.185 nan 8.250 nan 0.000 0.474 294 K N 0.086 120.498 120.400 0.020 0.000 2.267 294 K HA 0.419 4.678 4.320 -0.101 0.000 0.246 294 K C -1.046 175.562 176.600 0.013 0.000 0.954 294 K CA -0.757 55.539 56.287 0.016 0.000 0.824 294 K CB 1.915 34.424 32.500 0.015 0.000 1.167 294 K HN -0.072 nan 8.250 nan 0.000 0.431 295 L N 2.021 123.254 121.223 0.015 0.000 2.282 295 L HA 0.416 4.695 4.340 -0.101 0.000 0.288 295 L C -0.765 176.121 176.870 0.027 0.000 1.033 295 L CA -0.900 53.952 54.840 0.020 0.000 0.807 295 L CB 1.352 43.424 42.059 0.022 0.000 1.209 295 L HN 0.609 nan 8.230 nan 0.000 0.423 296 c N 1.728 120.345 118.600 0.029 0.000 2.322 296 c HA 0.517 5.027 4.570 -0.101 0.000 0.324 296 c C 0.852 175.000 174.090 0.095 0.000 1.284 296 c CA -0.658 55.701 56.329 0.049 0.000 1.606 296 c CB 1.307 43.816 42.510 -0.002 0.000 2.251 296 c HN 0.814 nan 8.230 nan 0.000 0.502 297 T N 3.158 117.813 114.554 0.168 0.000 2.913 297 T HA 0.612 4.901 4.350 -0.101 0.000 0.287 297 T C -0.433 174.426 174.700 0.265 0.000 1.008 297 T CA -0.478 61.752 62.100 0.216 0.000 1.067 297 T CB 0.431 69.443 68.868 0.240 0.000 0.996 297 T HN 0.526 nan 8.240 nan 0.000 0.513 298 L N 2.463 123.790 121.223 0.172 0.000 2.325 298 L HA 0.559 4.839 4.340 -0.101 0.000 0.279 298 L C 1.177 178.083 176.870 0.060 0.000 1.054 298 L CA -1.316 53.585 54.840 0.101 0.000 0.804 298 L CB 1.274 43.425 42.059 0.153 0.000 1.200 298 L HN 0.930 nan 8.230 nan 0.000 0.436 299 A N 4.960 127.740 122.820 -0.067 0.000 2.426 299 A HA 0.441 4.700 4.320 -0.101 0.000 0.247 299 A C 0.221 177.970 177.584 0.276 0.000 1.389 299 A CA 0.187 52.296 52.037 0.120 0.000 1.129 299 A CB -0.974 17.941 19.000 -0.142 0.000 0.928 299 A HN 0.592 nan 8.150 nan 0.000 0.557 300 I N -0.321 120.313 120.570 0.108 0.000 2.534 300 I HA 0.385 4.495 4.170 -0.101 0.000 0.288 300 I C -1.047 175.044 176.117 -0.043 0.000 1.077 300 I CA -0.580 60.793 61.300 0.121 0.000 1.051 300 I CB 1.978 40.004 38.000 0.044 0.000 1.234 300 I HN 0.284 nan 8.210 nan 0.000 0.425 301 H N 3.380 122.465 119.070 0.024 0.000 2.851 301 H HA 0.681 5.177 4.556 -0.100 0.000 0.372 301 H C -0.271 175.098 175.328 0.068 0.000 1.158 301 H CA -0.587 55.491 56.048 0.050 0.000 1.159 301 H CB 1.988 31.743 29.762 -0.012 0.000 1.757 301 H HN 0.691 nan 8.280 nan 0.000 0.546 302 A N 2.704 125.639 122.820 0.191 0.000 2.477 302 A HA 0.457 4.717 4.320 -0.101 0.000 0.246 302 A C -0.147 177.492 177.584 0.092 0.000 1.078 302 A CA -0.013 52.075 52.037 0.084 0.000 0.770 302 A CB -0.164 18.894 19.000 0.096 0.000 1.011 302 A HN 0.747 nan 8.150 nan 0.000 0.494 303 M N 2.961 122.571 119.600 0.017 0.000 2.265 303 M HA 0.250 4.670 4.480 -0.101 0.000 0.262 303 M C -2.118 174.168 176.300 -0.024 0.000 1.026 303 M CA -0.401 54.914 55.300 0.025 0.000 0.987 303 M CB 1.589 34.229 32.600 0.067 0.000 1.937 303 M HN 0.619 nan 8.290 nan 0.000 0.481 304 D N 6.502 126.889 120.400 -0.021 0.000 2.347 304 D HA 0.397 4.976 4.640 -0.101 0.000 0.235 304 D C -0.522 175.766 176.300 -0.020 0.000 1.149 304 D CA 0.195 54.175 54.000 -0.034 0.000 0.850 304 D CB 1.239 42.021 40.800 -0.030 0.000 1.061 304 D HN 0.602 nan 8.370 nan 0.000 0.487 305 I N 4.752 125.314 120.570 -0.014 0.000 2.321 305 I HA 0.179 4.289 4.170 -0.101 0.000 0.291 305 I C -1.883 174.237 176.117 0.005 0.000 0.998 305 I CA -1.940 59.363 61.300 0.004 0.000 1.227 305 I CB 1.587 39.602 38.000 0.026 0.000 1.368 305 I HN 0.027 nan 8.210 nan 0.000 0.466 306 P HA 0.174 nan 4.420 nan 0.000 0.270 306 P C -2.666 174.642 177.300 0.014 0.000 1.223 306 P CA -1.202 61.901 63.100 0.005 0.000 0.785 306 P CB -0.328 31.374 31.700 0.004 0.000 0.923 307 P HA 0.206 nan 4.420 nan 0.000 0.276 307 P C -1.548 175.762 177.300 0.018 0.000 1.252 307 P CA -1.218 61.891 63.100 0.015 0.000 0.802 307 P CB -0.693 31.014 31.700 0.010 0.000 1.035 308 P HA -0.037 nan 4.420 nan 0.000 0.227 308 P C 1.014 178.325 177.300 0.018 0.000 1.161 308 P CA 1.170 64.278 63.100 0.013 0.000 0.788 308 P CB -0.352 31.352 31.700 0.007 0.000 0.822 309 T N -0.775 113.796 114.554 0.029 0.000 2.746 309 T HA 0.009 4.298 4.350 -0.101 0.000 0.267 309 T C 1.297 176.023 174.700 0.042 0.000 1.039 309 T CA 1.582 63.706 62.100 0.040 0.000 1.142 309 T CB -0.649 68.254 68.868 0.058 0.000 0.866 309 T HN 0.261 nan 8.240 nan 0.000 0.444 310 G N 1.083 109.904 108.800 0.034 0.000 2.753 310 G HA2 0.567 4.467 3.960 -0.101 0.000 0.285 310 G HA3 0.567 4.467 3.960 -0.101 0.000 0.285 310 G C -2.855 172.058 174.900 0.022 0.000 1.344 310 G CA -1.568 43.550 45.100 0.030 0.000 1.050 310 G HN 0.048 nan 8.290 nan 0.000 0.532 311 P HA 0.331 nan 4.420 nan 0.000 0.269 311 P C -0.299 177.021 177.300 0.032 0.000 1.209 311 P CA 0.266 63.369 63.100 0.005 0.000 0.776 311 P CB 1.294 32.986 31.700 -0.013 0.000 0.876 312 T N 1.264 115.834 114.554 0.028 0.000 2.885 312 T HA 0.429 4.719 4.350 -0.101 0.000 0.322 312 T C -1.580 173.169 174.700 0.082 0.000 1.387 312 T CA -0.623 61.539 62.100 0.104 0.000 1.041 312 T CB 0.235 69.172 68.868 0.115 0.000 1.287 312 T HN 0.113 nan 8.240 nan 0.000 0.491 313 W N 2.036 123.355 121.300 0.031 0.000 2.126 313 W HA 0.630 5.229 4.660 -0.101 0.000 0.346 313 W C 0.422 176.946 176.519 0.007 0.000 1.279 313 W CA -0.069 57.292 57.345 0.027 0.000 1.259 313 W CB 0.611 30.085 29.460 0.022 0.000 1.133 313 W HN 0.835 nan 8.180 nan 0.000 0.592 314 A N 2.726 125.697 122.820 0.252 0.000 2.343 314 A HA 0.725 4.984 4.320 -0.101 0.000 0.308 314 A C -1.464 176.171 177.584 0.085 0.000 1.092 314 A CA -0.825 51.298 52.037 0.144 0.000 0.751 314 A CB 0.627 19.704 19.000 0.128 0.000 1.203 314 A HN 0.615 nan 8.150 nan 0.000 0.452 315 L N 3.797 124.996 121.223 -0.039 0.000 2.287 315 L HA 0.527 4.807 4.340 -0.101 0.000 0.280 315 L C 0.947 177.819 176.870 0.004 0.000 1.055 315 L CA -0.304 54.430 54.840 -0.176 0.000 0.863 315 L CB 0.844 42.503 42.059 -0.667 0.000 1.245 315 L HN 0.868 nan 8.230 nan 0.000 0.432 316 G N 0.932 109.789 108.800 0.096 0.000 2.782 316 G HA2 0.478 4.378 3.960 -0.101 0.000 0.201 316 G HA3 0.478 4.378 3.960 -0.101 0.000 0.201 316 G C 0.968 175.972 174.900 0.174 0.000 1.374 316 G CA 0.203 45.377 45.100 0.123 0.000 1.039 316 G HN 0.529 nan 8.290 nan 0.000 0.576 317 A N -1.123 121.819 122.820 0.203 0.000 1.948 317 A HA -0.056 4.203 4.320 -0.101 0.000 0.220 317 A C 2.422 180.139 177.584 0.223 0.000 1.177 317 A CA 2.761 54.959 52.037 0.268 0.000 0.636 317 A CB -1.216 17.937 19.000 0.254 0.000 0.815 317 A HN 0.537 nan 8.150 nan 0.000 0.449 318 T N -1.070 113.625 114.554 0.235 0.000 2.665 318 T HA -0.182 4.108 4.350 -0.101 0.000 0.268 318 T C 1.607 176.410 174.700 0.170 0.000 1.035 318 T CA 1.717 63.950 62.100 0.220 0.000 1.151 318 T CB -0.391 68.642 68.868 0.275 0.000 0.862 318 T HN 0.512 nan 8.240 nan 0.000 0.438 319 F N 0.967 120.931 119.950 0.023 0.000 2.163 319 F HA 0.075 4.541 4.527 -0.102 0.000 0.297 319 F C 1.965 177.766 175.800 0.002 0.000 1.094 319 F CA 0.911 58.894 58.000 -0.028 0.000 1.290 319 F CB -0.221 38.670 39.000 -0.182 0.000 1.017 319 F HN 0.058 nan 8.300 nan 0.000 0.483 320 I N -0.060 120.598 120.570 0.146 0.000 2.394 320 I HA -0.254 3.856 4.170 -0.101 0.000 0.251 320 I C 2.446 178.532 176.117 -0.052 0.000 1.136 320 I CA 0.975 62.292 61.300 0.029 0.000 1.425 320 I CB -0.466 37.449 38.000 -0.142 0.000 1.079 320 I HN 0.027 nan 8.210 nan 0.000 0.425 321 R N 0.670 121.159 120.500 -0.019 0.000 2.117 321 R HA -0.248 4.032 4.340 -0.101 0.000 0.243 321 R C 2.269 178.500 176.300 -0.116 0.000 1.143 321 R CA 1.569 57.651 56.100 -0.030 0.000 0.968 321 R CB -0.225 30.094 30.300 0.032 0.000 0.863 321 R HN 0.147 nan 8.270 nan 0.000 0.444 322 K N -0.125 120.096 120.400 -0.298 0.000 2.076 322 K HA -0.013 4.247 4.320 -0.101 0.000 0.204 322 K C -0.309 175.793 176.600 -0.830 0.000 1.051 322 K CA 1.047 56.948 56.287 -0.644 0.000 0.949 322 K CB 0.308 32.266 32.500 -0.904 0.000 0.726 322 K HN -0.095 nan 8.250 nan 0.000 0.443 323 F N 0.839 120.641 119.950 -0.247 0.000 2.434 323 F HA 0.238 4.705 4.527 -0.100 0.000 0.355 323 F C -0.629 175.244 175.800 0.122 0.000 1.115 323 F CA -1.486 56.445 58.000 -0.115 0.000 1.010 323 F CB 0.487 39.228 39.000 -0.432 0.000 1.234 323 F HN -0.129 nan 8.300 nan 0.000 0.439 324 Y N 2.704 123.172 120.300 0.280 0.000 2.717 324 Y HA 0.215 4.705 4.550 -0.100 0.000 0.330 324 Y C 0.217 176.322 175.900 0.342 0.000 1.217 324 Y CA 0.458 58.743 58.100 0.310 0.000 1.506 324 Y CB 0.388 39.039 38.460 0.318 0.000 1.268 324 Y HN 0.574 nan 8.280 nan 0.000 0.561 325 T N 7.161 121.776 114.554 0.101 0.000 2.812 325 T HA 0.248 4.538 4.350 -0.101 0.000 0.282 325 T C -1.081 173.449 174.700 -0.284 0.000 0.990 325 T CA -0.860 61.202 62.100 -0.063 0.000 0.960 325 T CB 1.112 69.867 68.868 -0.187 0.000 0.948 325 T HN 0.644 nan 8.240 nan 0.000 0.438 326 E N 2.471 122.340 120.200 -0.552 0.000 2.171 326 E HA 0.478 4.768 4.350 -0.101 0.000 0.271 326 E C -1.352 174.691 176.600 -0.929 0.000 0.916 326 E CA -0.739 55.294 56.400 -0.612 0.000 0.774 326 E CB 0.781 29.971 29.700 -0.851 0.000 1.128 326 E HN 0.441 nan 8.360 nan 0.000 0.403 327 F N 3.144 122.570 119.950 -0.874 0.000 2.388 327 F HA 0.223 4.689 4.527 -0.101 0.000 0.358 327 F C 0.067 175.338 175.800 -0.882 0.000 1.122 327 F CA -0.784 56.441 58.000 -1.292 0.000 1.056 327 F CB 1.233 38.798 39.000 -2.392 0.000 1.155 327 F HN 0.329 nan 8.300 nan 0.000 0.461 328 D N 3.390 123.692 120.400 -0.163 0.000 2.460 328 D HA 0.253 4.833 4.640 -0.101 0.000 0.232 328 D C 0.961 177.418 176.300 0.263 0.000 1.079 328 D CA -0.347 53.653 54.000 0.000 0.000 0.864 328 D CB 0.800 41.541 40.800 -0.099 0.000 1.048 328 D HN 0.287 nan 8.370 nan 0.000 0.523 329 R N 2.699 123.377 120.500 0.297 0.000 2.093 329 R HA -0.010 4.269 4.340 -0.101 0.000 0.224 329 R C 1.741 178.161 176.300 0.199 0.000 1.101 329 R CA 0.507 56.809 56.100 0.336 0.000 0.979 329 R CB -0.254 30.294 30.300 0.414 0.000 0.877 329 R HN 0.341 nan 8.270 nan 0.000 0.441 330 R N 1.444 122.026 120.500 0.138 0.000 2.091 330 R HA -0.080 4.199 4.340 -0.101 0.000 0.238 330 R C 0.851 177.171 176.300 0.033 0.000 1.136 330 R CA 2.052 58.194 56.100 0.069 0.000 0.959 330 R CB -0.443 29.878 30.300 0.036 0.000 0.856 330 R HN 0.286 nan 8.270 nan 0.000 0.437 331 N N 0.135 118.841 118.700 0.009 0.000 2.236 331 N HA 0.102 4.782 4.740 -0.101 0.000 0.196 331 N C -0.829 174.683 175.510 0.003 0.000 1.114 331 N CA 0.011 53.042 53.050 -0.031 0.000 0.859 331 N CB 0.347 38.758 38.487 -0.127 0.000 0.982 331 N HN 0.165 nan 8.380 nan 0.000 0.493 332 N N 2.109 120.854 118.700 0.074 0.000 2.669 332 N HA -0.204 4.475 4.740 -0.101 0.000 0.266 332 N C -0.849 174.720 175.510 0.098 0.000 1.024 332 N CA 1.030 54.139 53.050 0.098 0.000 0.766 332 N CB -0.765 37.725 38.487 0.005 0.000 0.898 332 N HN 0.603 nan 8.380 nan 0.000 0.548 333 R N -0.991 119.601 120.500 0.153 0.000 2.764 333 R HA 0.732 5.012 4.340 -0.101 0.000 0.270 333 R C -1.089 175.261 176.300 0.083 0.000 1.014 333 R CA -0.898 55.256 56.100 0.089 0.000 0.904 333 R CB 1.353 31.645 30.300 -0.015 0.000 1.236 333 R HN 0.039 nan 8.270 nan 0.000 0.466 334 I N 0.902 121.420 120.570 -0.088 0.000 2.465 334 I HA 0.483 4.593 4.170 -0.101 0.000 0.291 334 I C -0.025 175.704 176.117 -0.646 0.000 1.014 334 I CA -0.930 60.072 61.300 -0.496 0.000 1.093 334 I CB 2.309 39.928 38.000 -0.635 0.000 1.267 334 I HN 0.870 nan 8.210 nan 0.000 0.431 335 G N 5.184 113.490 108.800 -0.824 0.000 2.420 335 G HA2 0.749 4.648 3.960 -0.101 0.000 0.331 335 G HA3 0.749 4.648 3.960 -0.101 0.000 0.331 335 G C -1.360 173.076 174.900 -0.774 0.000 1.168 335 G CA -0.254 44.212 45.100 -1.056 0.000 0.936 335 G HN 0.294 nan 8.290 nan 0.000 0.479 336 F N 0.408 120.321 119.950 -0.061 0.000 2.532 336 F HA 0.781 5.247 4.527 -0.101 0.000 0.321 336 F C 0.453 176.306 175.800 0.088 0.000 1.089 336 F CA -0.879 57.172 58.000 0.085 0.000 0.926 336 F CB 2.608 41.527 39.000 -0.135 0.000 1.168 336 F HN 0.697 nan 8.300 nan 0.000 0.459 337 A N 2.099 125.028 122.820 0.183 0.000 2.515 337 A HA 0.738 4.997 4.320 -0.101 0.000 0.296 337 A C -1.709 176.031 177.584 0.260 0.000 1.094 337 A CA -0.862 51.112 52.037 -0.105 0.000 0.718 337 A CB 1.449 19.834 19.000 -1.025 0.000 1.307 337 A HN 0.740 nan 8.150 nan 0.000 0.408 338 L N 1.766 123.137 121.223 0.246 0.000 2.462 338 L HA 0.499 4.779 4.340 -0.101 0.000 0.272 338 L C 0.796 177.766 176.870 0.167 0.000 1.166 338 L CA 0.652 55.608 54.840 0.192 0.000 0.880 338 L CB 0.370 42.493 42.059 0.106 0.000 1.142 338 L HN 0.957 nan 8.230 nan 0.000 0.473 339 A N 6.246 129.161 122.820 0.158 0.000 2.386 339 A HA 0.549 4.809 4.320 -0.101 0.000 0.248 339 A C 0.255 177.958 177.584 0.199 0.000 1.082 339 A CA -0.240 51.984 52.037 0.311 0.000 0.789 339 A CB 0.313 19.562 19.000 0.414 0.000 1.025 339 A HN 0.882 nan 8.150 nan 0.000 0.490 340 R N 0.000 120.621 120.500 0.201 0.000 2.786 340 R HA 0.000 4.280 4.340 -0.101 0.000 0.208 340 R CA 0.000 56.152 56.100 0.087 0.000 0.921 340 R CB 0.000 30.266 30.300 -0.056 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535