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 1f4x_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGGG LVTPGGSLRL ScAASGYVFS TYDMSWVRQT PEKRLEWVAF DATA SEQUENCE ISSGGGRTSY PDTVKGRFTI SRDDAKNTLY LQMSSLQSED TAMYYcTRHF DATA SEQUENCE YAVLDYWGRG TTLTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.524 176.600 -0.127 0.000 1.382 1 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 1 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 2 V N 3.872 123.591 119.914 -0.325 0.000 2.521 2 V HA 0.178 4.338 4.120 0.067 0.000 0.286 2 V C -0.003 175.912 176.094 -0.297 0.000 1.034 2 V CA 0.547 62.575 62.300 -0.455 0.000 1.045 2 V CB 1.166 32.222 31.823 -1.278 0.000 0.974 2 V HN 0.668 nan 8.190 nan 0.000 0.480 3 Q N 4.189 123.945 119.800 -0.073 0.000 2.305 3 Q HA 0.656 5.036 4.340 0.067 0.000 0.271 3 Q C -1.452 174.583 176.000 0.058 0.000 1.046 3 Q CA -0.296 55.505 55.803 -0.003 0.000 0.798 3 Q CB 2.383 31.123 28.738 0.002 0.000 1.286 3 Q HN 0.674 nan 8.270 nan 0.000 0.435 4 L N 1.631 122.901 121.223 0.079 0.000 2.356 4 L HA 0.835 5.215 4.340 0.067 0.000 0.277 4 L C -0.369 176.540 176.870 0.065 0.000 0.996 4 L CA -0.695 54.192 54.840 0.079 0.000 0.822 4 L CB 1.846 43.959 42.059 0.090 0.000 1.256 4 L HN 0.685 nan 8.230 nan 0.000 0.413 5 E N 2.457 122.675 120.200 0.030 0.000 2.255 5 E HA 0.572 4.962 4.350 0.067 0.000 0.256 5 E C -0.983 175.643 176.600 0.043 0.000 0.887 5 E CA -0.776 55.649 56.400 0.041 0.000 0.782 5 E CB 1.691 31.406 29.700 0.024 0.000 1.214 5 E HN 0.671 nan 8.360 nan 0.000 0.417 6 E N 0.516 120.765 120.200 0.082 0.000 2.283 6 E HA 0.729 5.119 4.350 0.067 0.000 0.267 6 E C 0.179 176.844 176.600 0.108 0.000 1.045 6 E CA 0.094 56.577 56.400 0.137 0.000 0.884 6 E CB 1.729 31.565 29.700 0.227 0.000 1.106 6 E HN 0.710 nan 8.360 nan 0.000 0.408 7 S N -0.874 114.899 115.700 0.121 0.000 2.661 7 S HA 0.693 5.203 4.470 0.067 0.000 0.268 7 S C 0.544 175.173 174.600 0.049 0.000 1.162 7 S CA -0.505 57.735 58.200 0.066 0.000 0.817 7 S CB 1.195 64.421 63.200 0.044 0.000 1.141 7 S HN 1.026 nan 8.310 nan 0.000 0.477 8 G N -0.681 108.128 108.800 0.015 0.000 2.195 8 G HA2 0.080 4.080 3.960 0.067 0.000 0.224 8 G HA3 0.080 4.080 3.960 0.067 0.000 0.224 8 G C 0.691 175.561 174.900 -0.049 0.000 0.990 8 G CA 0.236 45.326 45.100 -0.017 0.000 0.639 8 G HN 1.577 nan 8.290 nan 0.000 0.514 9 G N -0.531 108.246 108.800 -0.039 0.000 2.616 9 G HA2 0.775 4.775 3.960 0.067 0.000 0.268 9 G HA3 0.775 4.775 3.960 0.067 0.000 0.268 9 G C 0.649 175.532 174.900 -0.027 0.000 1.213 9 G CA 0.911 45.979 45.100 -0.053 0.000 0.926 9 G HN 1.685 nan 8.290 nan 0.000 0.523 10 G N -1.549 107.241 108.800 -0.016 0.000 2.452 10 G HA2 0.466 4.466 3.960 0.067 0.000 0.224 10 G HA3 0.466 4.466 3.960 0.067 0.000 0.224 10 G C -1.684 173.230 174.900 0.023 0.000 1.208 10 G CA -0.189 44.911 45.100 0.001 0.000 0.946 10 G HN 1.281 nan 8.290 nan 0.000 0.481 11 L N 0.709 121.954 121.223 0.037 0.000 2.295 11 L HA 0.860 5.240 4.340 0.067 0.000 0.285 11 L C -0.331 176.579 176.870 0.066 0.000 1.035 11 L CA -0.501 54.388 54.840 0.082 0.000 0.806 11 L CB 1.674 43.801 42.059 0.114 0.000 1.214 11 L HN 0.627 nan 8.230 nan 0.000 0.426 12 V N 1.703 121.660 119.914 0.071 0.000 3.158 12 V HA 0.714 4.874 4.120 0.067 0.000 0.311 12 V C -0.198 175.928 176.094 0.054 0.000 1.181 12 V CA -0.414 61.911 62.300 0.042 0.000 1.054 12 V CB 2.326 34.154 31.823 0.009 0.000 1.085 12 V HN 0.867 nan 8.190 nan 0.000 0.446 13 T N -0.540 114.033 114.554 0.031 0.000 2.918 13 T HA 0.641 5.031 4.350 0.067 0.000 0.286 13 T C -2.995 171.713 174.700 0.014 0.000 1.026 13 T CA -2.333 59.779 62.100 0.021 0.000 1.031 13 T CB 1.525 70.399 68.868 0.010 0.000 1.046 13 T HN 0.451 nan 8.240 nan 0.000 0.479 14 P HA 0.269 nan 4.420 nan 0.000 0.264 14 P C 1.190 178.493 177.300 0.006 0.000 1.183 14 P CA 1.200 64.307 63.100 0.011 0.000 0.763 14 P CB 0.122 31.823 31.700 0.003 0.000 0.807 15 G N 1.386 110.192 108.800 0.010 0.000 2.213 15 G HA2 -0.159 3.841 3.960 0.067 0.000 0.236 15 G HA3 -0.159 3.841 3.960 0.067 0.000 0.236 15 G C 0.643 175.543 174.900 -0.001 0.000 0.991 15 G CA -0.123 44.979 45.100 0.004 0.000 0.629 15 G HN 0.893 nan 8.290 nan 0.000 0.517 16 G N -0.297 108.502 108.800 -0.002 0.000 2.621 16 G HA2 0.555 4.555 3.960 0.067 0.000 0.271 16 G HA3 0.555 4.555 3.960 0.067 0.000 0.271 16 G C -0.047 174.836 174.900 -0.029 0.000 1.236 16 G CA 0.823 45.914 45.100 -0.015 0.000 0.958 16 G HN 0.897 nan 8.290 nan 0.000 0.512 17 S N -1.465 114.205 115.700 -0.050 0.000 2.568 17 S HA 0.749 5.259 4.470 0.067 0.000 0.293 17 S C -1.139 173.396 174.600 -0.108 0.000 1.089 17 S CA -0.362 57.790 58.200 -0.079 0.000 0.945 17 S CB 1.704 64.863 63.200 -0.069 0.000 1.077 17 S HN 0.719 nan 8.310 nan 0.000 0.485 18 L N 1.813 122.940 121.223 -0.160 0.000 2.789 18 L HA 0.546 4.926 4.340 0.067 0.000 0.258 18 L C -1.448 175.288 176.870 -0.224 0.000 0.966 18 L CA -0.298 54.438 54.840 -0.174 0.000 0.916 18 L CB 1.775 43.724 42.059 -0.184 0.000 1.475 18 L HN 0.682 nan 8.230 nan 0.000 0.418 19 R N 3.496 123.888 120.500 -0.180 0.000 2.393 19 R HA 0.748 5.128 4.340 0.067 0.000 0.315 19 R C -1.576 174.642 176.300 -0.137 0.000 0.952 19 R CA -0.601 55.398 56.100 -0.168 0.000 0.842 19 R CB 1.022 31.260 30.300 -0.103 0.000 1.163 19 R HN 0.714 nan 8.270 nan 0.000 0.450 20 L N 1.935 123.032 121.223 -0.211 0.000 2.360 20 L HA 0.474 4.854 4.340 0.067 0.000 0.271 20 L C 0.045 176.985 176.870 0.116 0.000 1.057 20 L CA -0.637 54.112 54.840 -0.151 0.000 0.803 20 L CB 1.993 43.785 42.059 -0.445 0.000 1.207 20 L HN 0.590 nan 8.230 nan 0.000 0.445 21 S N 0.276 116.108 115.700 0.219 0.000 2.536 21 S HA 0.486 4.996 4.470 0.067 0.000 0.298 21 S C -1.164 173.587 174.600 0.250 0.000 1.083 21 S CA -0.547 57.784 58.200 0.219 0.000 0.995 21 S CB 1.846 65.111 63.200 0.108 0.000 1.058 21 S HN 0.709 nan 8.310 nan 0.000 0.488 22 c N 3.526 122.167 118.600 0.068 0.000 2.383 22 c HA 0.837 5.447 4.570 0.067 0.000 0.330 22 c C -0.049 173.949 174.090 -0.155 0.000 1.168 22 c CA -0.529 55.774 56.329 -0.044 0.000 1.374 22 c CB -0.999 41.329 42.510 -0.305 0.000 2.014 22 c HN 0.926 nan 8.230 nan 0.000 0.439 23 A N 4.770 127.518 122.820 -0.120 0.000 2.274 23 A HA 0.838 5.198 4.320 0.067 0.000 0.309 23 A C 0.256 177.746 177.584 -0.156 0.000 1.226 23 A CA 0.154 52.075 52.037 -0.193 0.000 0.853 23 A CB 0.692 19.607 19.000 -0.141 0.000 1.146 23 A HN 1.877 nan 8.150 nan 0.000 0.518 24 A N 2.100 124.757 122.820 -0.272 0.000 2.320 24 A HA 0.894 5.254 4.320 0.067 0.000 0.334 24 A C 0.215 177.689 177.584 -0.184 0.000 1.147 24 A CA 0.125 52.084 52.037 -0.131 0.000 0.820 24 A CB 0.921 19.929 19.000 0.014 0.000 1.218 24 A HN 2.219 nan 8.150 nan 0.000 0.482 25 S N -0.456 115.198 115.700 -0.077 0.000 2.565 25 S HA 0.670 5.180 4.470 0.067 0.000 0.269 25 S C 0.218 174.816 174.600 -0.003 0.000 1.153 25 S CA 0.366 58.506 58.200 -0.099 0.000 0.835 25 S CB 1.035 64.189 63.200 -0.077 0.000 1.122 25 S HN 2.690 nan 8.310 nan 0.000 0.462 26 G N 0.401 109.188 108.800 -0.022 0.000 2.141 26 G HA2 -0.030 3.970 3.960 0.067 0.000 0.231 26 G HA3 -0.030 3.970 3.960 0.067 0.000 0.231 26 G C -0.322 174.673 174.900 0.158 0.000 0.984 26 G CA 0.829 45.957 45.100 0.046 0.000 0.660 26 G HN 2.215 nan 8.290 nan 0.000 0.525 27 Y N -3.393 116.914 120.300 0.011 0.000 2.750 27 Y HA 0.616 5.205 4.550 0.066 0.000 0.335 27 Y C -0.461 175.524 175.900 0.142 0.000 1.252 27 Y CA -1.432 56.709 58.100 0.068 0.000 1.064 27 Y CB 0.772 39.249 38.460 0.030 0.000 1.321 27 Y HN 0.418 nan 8.280 nan 0.000 0.451 28 V N 3.833 123.909 119.914 0.269 0.000 2.338 28 V HA 0.037 4.197 4.120 0.067 0.000 0.255 28 V C 0.879 177.040 176.094 0.112 0.000 1.082 28 V CA 0.197 62.568 62.300 0.117 0.000 0.951 28 V CB -0.533 31.373 31.823 0.138 0.000 1.102 28 V HN 0.869 nan 8.190 nan 0.000 0.489 29 F N 4.392 124.148 119.950 -0.323 0.000 2.161 29 F HA -0.243 4.322 4.527 0.064 0.000 0.300 29 F C 2.552 178.339 175.800 -0.023 0.000 1.089 29 F CA 2.144 59.984 58.000 -0.267 0.000 1.282 29 F CB 0.122 38.895 39.000 -0.378 0.000 1.010 29 F HN 0.565 nan 8.300 nan 0.000 0.485 30 S N -1.508 114.197 115.700 0.009 0.000 2.442 30 S HA -0.183 4.327 4.470 0.067 0.000 0.236 30 S C 1.818 176.291 174.600 -0.212 0.000 1.007 30 S CA 1.506 59.652 58.200 -0.089 0.000 0.965 30 S CB -1.178 62.015 63.200 -0.012 0.000 0.773 30 S HN 0.445 nan 8.310 nan 0.000 0.504 31 T N 0.785 115.157 114.554 -0.303 0.000 2.904 31 T HA 0.099 4.489 4.350 0.067 0.000 0.267 31 T C -0.012 174.257 174.700 -0.718 0.000 1.059 31 T CA 0.858 62.617 62.100 -0.568 0.000 1.137 31 T CB -0.314 68.019 68.868 -0.893 0.000 0.879 31 T HN 0.565 nan 8.240 nan 0.000 0.467 32 Y N 1.304 121.515 120.300 -0.148 0.000 2.387 32 Y HA 0.423 5.014 4.550 0.068 0.000 0.330 32 Y C 0.286 176.012 175.900 -0.289 0.000 1.133 32 Y CA -1.779 56.204 58.100 -0.196 0.000 1.152 32 Y CB 0.599 38.994 38.460 -0.108 0.000 1.215 32 Y HN -0.096 nan 8.280 nan 0.000 0.466 33 D N 2.388 122.716 120.400 -0.120 0.000 2.372 33 D HA 0.267 4.947 4.640 0.067 0.000 0.243 33 D C -0.298 175.792 176.300 -0.350 0.000 1.121 33 D CA 0.535 54.336 54.000 -0.332 0.000 0.898 33 D CB 0.641 41.227 40.800 -0.356 0.000 1.202 33 D HN 0.427 nan 8.370 nan 0.000 0.428 34 M N 0.436 119.762 119.600 -0.456 0.000 2.593 34 M HA 0.373 4.893 4.480 0.067 0.000 0.290 34 M C -0.594 175.639 176.300 -0.111 0.000 1.244 34 M CA -0.713 54.444 55.300 -0.239 0.000 0.857 34 M CB 2.349 34.799 32.600 -0.250 0.000 1.738 34 M HN 0.128 nan 8.290 nan 0.000 0.461 35 S N -0.176 115.567 115.700 0.072 0.000 2.599 35 S HA 0.666 5.176 4.470 0.067 0.000 0.287 35 S C -1.992 172.669 174.600 0.101 0.000 1.105 35 S CA -0.663 57.708 58.200 0.285 0.000 0.899 35 S CB 1.672 65.204 63.200 0.554 0.000 1.100 35 S HN 0.591 nan 8.310 nan 0.000 0.482 36 W N 0.989 122.439 121.300 0.251 0.000 2.627 36 W HA 0.732 5.427 4.660 0.057 0.000 0.339 36 W C -0.872 175.796 176.519 0.250 0.000 1.058 36 W CA -0.361 57.117 57.345 0.223 0.000 1.223 36 W CB 1.373 30.974 29.460 0.235 0.000 1.389 36 W HN 0.337 nan 8.180 nan 0.000 0.541 37 V N 3.453 123.696 119.914 0.548 0.000 2.925 37 V HA 0.580 4.740 4.120 0.067 0.000 0.311 37 V C -0.398 175.940 176.094 0.406 0.000 1.104 37 V CA -1.347 61.227 62.300 0.458 0.000 0.954 37 V CB 2.022 34.143 31.823 0.497 0.000 1.022 37 V HN 0.573 nan 8.190 nan 0.000 0.427 38 R N 2.837 123.451 120.500 0.191 0.000 2.803 38 R HA 0.758 5.138 4.340 0.067 0.000 0.276 38 R C -1.024 175.345 176.300 0.114 0.000 0.978 38 R CA -0.862 55.221 56.100 -0.030 0.000 0.939 38 R CB 2.388 32.283 30.300 -0.675 0.000 1.179 38 R HN 0.691 nan 8.270 nan 0.000 0.472 39 Q N 1.921 121.826 119.800 0.174 0.000 2.333 39 Q HA 0.232 4.612 4.340 0.067 0.000 0.265 39 Q C -0.729 175.326 176.000 0.092 0.000 0.989 39 Q CA -0.635 55.265 55.803 0.161 0.000 0.842 39 Q CB 1.800 30.674 28.738 0.227 0.000 1.262 39 Q HN 0.815 nan 8.270 nan 0.000 0.451 40 T N 0.810 115.406 114.554 0.071 0.000 2.816 40 T HA 0.347 4.737 4.350 0.067 0.000 0.282 40 T C -1.736 173.014 174.700 0.083 0.000 0.993 40 T CA -1.401 60.740 62.100 0.069 0.000 0.994 40 T CB 0.662 69.568 68.868 0.063 0.000 1.025 40 T HN 0.479 nan 8.240 nan 0.000 0.529 41 P HA -0.025 nan 4.420 nan 0.000 0.220 41 P C 0.703 178.054 177.300 0.085 0.000 1.148 41 P CA 0.986 64.147 63.100 0.102 0.000 0.803 41 P CB -0.054 31.721 31.700 0.125 0.000 0.782 42 E N -0.002 120.240 120.200 0.071 0.000 2.511 42 E HA -0.015 4.375 4.350 0.067 0.000 0.196 42 E C 0.540 177.172 176.600 0.052 0.000 1.066 42 E CA 0.162 56.596 56.400 0.058 0.000 0.871 42 E CB -0.546 29.183 29.700 0.048 0.000 0.863 42 E HN 0.200 nan 8.360 nan 0.000 0.520 43 K N -2.203 118.232 120.400 0.057 0.000 3.379 43 K HA -0.185 4.175 4.320 0.067 0.000 0.300 43 K C 0.314 176.936 176.600 0.037 0.000 1.302 43 K CA 0.714 57.030 56.287 0.048 0.000 0.877 43 K CB -2.052 30.471 32.500 0.038 0.000 1.343 43 K HN 0.322 nan 8.250 nan 0.000 0.488 44 R N 1.097 121.624 120.500 0.045 0.000 2.532 44 R HA 0.685 5.065 4.340 0.067 0.000 0.272 44 R C 0.059 176.393 176.300 0.058 0.000 1.032 44 R CA -0.306 55.821 56.100 0.044 0.000 1.089 44 R CB 0.454 30.784 30.300 0.050 0.000 1.098 44 R HN 0.200 nan 8.270 nan 0.000 0.526 45 L N 1.810 123.072 121.223 0.065 0.000 2.309 45 L HA 0.445 4.825 4.340 0.067 0.000 0.282 45 L C -0.112 176.843 176.870 0.142 0.000 1.036 45 L CA -0.514 54.388 54.840 0.103 0.000 0.806 45 L CB 1.794 43.909 42.059 0.094 0.000 1.220 45 L HN 0.814 nan 8.230 nan 0.000 0.429 46 E N 2.244 122.546 120.200 0.170 0.000 2.256 46 E HA 0.148 4.538 4.350 0.067 0.000 0.268 46 E C -1.553 175.217 176.600 0.283 0.000 0.877 46 E CA -0.765 55.753 56.400 0.196 0.000 0.757 46 E CB 2.394 32.171 29.700 0.129 0.000 1.183 46 E HN 0.413 nan 8.360 nan 0.000 0.418 47 W N 3.819 125.217 121.300 0.164 0.000 2.218 47 W HA 0.242 4.940 4.660 0.063 0.000 0.326 47 W C -0.302 176.356 176.519 0.231 0.000 1.276 47 W CA 0.040 57.506 57.345 0.203 0.000 1.210 47 W CB 0.780 30.340 29.460 0.166 0.000 1.143 47 W HN 0.336 nan 8.180 nan 0.000 0.563 48 V N 4.265 123.828 119.914 -0.584 0.000 3.431 48 V HA 0.492 4.652 4.120 0.067 0.000 0.255 48 V C 0.337 176.121 176.094 -0.517 0.000 1.403 48 V CA 0.639 62.695 62.300 -0.408 0.000 1.101 48 V CB -0.020 31.890 31.823 0.145 0.000 0.891 48 V HN 0.787 nan 8.190 nan 0.000 0.446 49 A N -0.095 122.397 122.820 -0.547 0.000 2.599 49 A HA 0.733 5.093 4.320 0.067 0.000 0.294 49 A C -2.034 175.802 177.584 0.421 0.000 1.055 49 A CA -0.322 51.668 52.037 -0.077 0.000 0.683 49 A CB 1.585 20.760 19.000 0.292 0.000 1.278 49 A HN 0.319 nan 8.150 nan 0.000 0.412 50 F N 1.063 121.158 119.950 0.242 0.000 2.591 50 F HA 0.860 5.426 4.527 0.065 0.000 0.309 50 F C -1.409 174.426 175.800 0.057 0.000 1.098 50 F CA -0.818 57.354 58.000 0.285 0.000 0.937 50 F CB 1.409 40.634 39.000 0.376 0.000 1.250 50 F HN 0.738 nan 8.300 nan 0.000 0.447 51 I N 4.307 124.264 120.570 -1.022 0.000 2.656 51 I HA 0.489 4.699 4.170 0.067 0.000 0.292 51 I C -0.994 174.433 176.117 -1.150 0.000 1.144 51 I CA -0.452 60.337 61.300 -0.850 0.000 1.038 51 I CB 2.245 40.065 38.000 -0.301 0.000 1.244 51 I HN 0.832 nan 8.210 nan 0.000 0.420 52 S N 4.145 119.372 115.700 -0.789 0.000 2.672 52 S HA 0.378 4.888 4.470 0.067 0.000 0.276 52 S C 0.108 174.537 174.600 -0.284 0.000 1.207 52 S CA -0.550 57.369 58.200 -0.469 0.000 1.002 52 S CB 1.613 64.731 63.200 -0.137 0.000 0.998 52 S HN 0.678 nan 8.310 nan 0.000 0.542 53 S N 0.548 116.113 115.700 -0.225 0.000 2.626 53 S HA 0.390 4.900 4.470 0.067 0.000 0.303 53 S C 1.524 176.047 174.600 -0.127 0.000 1.256 53 S CA 0.937 59.024 58.200 -0.189 0.000 1.069 53 S CB -1.098 61.997 63.200 -0.176 0.000 0.807 53 S HN 2.153 nan 8.310 nan 0.000 0.500 54 G N 3.503 112.243 108.800 -0.100 0.000 2.241 54 G HA2 -0.148 3.852 3.960 0.067 0.000 0.244 54 G HA3 -0.148 3.852 3.960 0.067 0.000 0.244 54 G C 1.297 176.173 174.900 -0.040 0.000 0.998 54 G CA 0.544 45.611 45.100 -0.055 0.000 0.621 54 G HN 2.228 nan 8.290 nan 0.000 0.519 55 G N -0.581 108.180 108.800 -0.065 0.000 2.168 55 G HA2 0.060 4.060 3.960 0.067 0.000 0.263 55 G HA3 0.060 4.060 3.960 0.067 0.000 0.263 55 G C 1.829 176.719 174.900 -0.016 0.000 0.977 55 G CA 1.399 46.476 45.100 -0.039 0.000 0.659 55 G HN 2.022 nan 8.290 nan 0.000 0.533 56 G N -0.642 108.151 108.800 -0.012 0.000 2.551 56 G HA2 0.494 4.494 3.960 0.067 0.000 0.216 56 G HA3 0.494 4.494 3.960 0.067 0.000 0.216 56 G C 0.756 175.678 174.900 0.037 0.000 1.137 56 G CA 1.529 46.639 45.100 0.016 0.000 0.798 56 G HN 1.476 nan 8.290 nan 0.000 0.536 57 R N 0.365 120.886 120.500 0.035 0.000 2.599 57 R HA 0.737 5.117 4.340 0.067 0.000 0.295 57 R C -0.184 176.156 176.300 0.067 0.000 0.963 57 R CA 0.010 56.168 56.100 0.097 0.000 0.883 57 R CB 0.457 30.871 30.300 0.190 0.000 1.171 57 R HN 0.492 nan 8.270 nan 0.000 0.450 58 T N -1.530 113.085 114.554 0.102 0.000 2.906 58 T HA 0.835 5.225 4.350 0.067 0.000 0.295 58 T C -0.218 174.511 174.700 0.048 0.000 1.075 58 T CA -0.130 61.984 62.100 0.022 0.000 1.005 58 T CB 1.766 70.621 68.868 -0.021 0.000 1.136 58 T HN 1.649 nan 8.240 nan 0.000 0.498 59 S N 0.380 116.014 115.700 -0.109 0.000 2.547 59 S HA 0.740 5.250 4.470 0.067 0.000 0.270 59 S C -2.063 172.406 174.600 -0.219 0.000 1.150 59 S CA -0.998 57.203 58.200 0.002 0.000 0.850 59 S CB 0.952 64.310 63.200 0.263 0.000 1.118 59 S HN 0.860 nan 8.310 nan 0.000 0.461 60 Y N 0.216 120.691 120.300 0.293 0.000 2.562 60 Y HA 0.712 5.300 4.550 0.065 0.000 0.345 60 Y C -2.557 173.343 175.900 0.001 0.000 1.045 60 Y CA -1.934 56.135 58.100 -0.052 0.000 1.028 60 Y CB 1.407 39.830 38.460 -0.061 0.000 1.297 60 Y HN 0.589 nan 8.280 nan 0.000 0.463 61 P HA 0.096 nan 4.420 nan 0.000 0.274 61 P C -0.240 177.101 177.300 0.069 0.000 1.237 61 P CA -0.081 63.096 63.100 0.128 0.000 0.793 61 P CB 1.330 33.059 31.700 0.049 0.000 0.977 62 D N 0.191 120.636 120.400 0.074 0.000 2.218 62 D HA -0.110 4.570 4.640 0.067 0.000 0.204 62 D C 1.678 177.953 176.300 -0.041 0.000 0.976 62 D CA 1.777 55.793 54.000 0.027 0.000 0.853 62 D CB -0.670 40.150 40.800 0.033 0.000 0.939 62 D HN 0.532 nan 8.370 nan 0.000 0.481 63 T N -1.125 113.393 114.554 -0.060 0.000 3.051 63 T HA -0.068 4.322 4.350 0.067 0.000 0.269 63 T C 1.801 176.355 174.700 -0.243 0.000 1.127 63 T CA 1.067 63.098 62.100 -0.115 0.000 1.107 63 T CB -0.175 68.638 68.868 -0.092 0.000 0.898 63 T HN 0.181 nan 8.240 nan 0.000 0.517 64 V N -4.136 115.587 119.914 -0.318 0.000 3.398 64 V HA 0.606 4.766 4.120 0.067 0.000 0.298 64 V C 0.679 176.515 176.094 -0.430 0.000 1.496 64 V CA -0.269 61.667 62.300 -0.607 0.000 1.044 64 V CB -0.956 30.245 31.823 -1.037 0.000 0.880 64 V HN 0.523 nan 8.190 nan 0.000 0.443 65 K N 0.926 121.180 120.400 -0.243 0.000 2.489 65 K HA 0.489 4.849 4.320 0.067 0.000 0.278 65 K C 1.549 178.025 176.600 -0.207 0.000 1.000 65 K CA 0.792 56.951 56.287 -0.212 0.000 1.012 65 K CB -0.716 31.757 32.500 -0.045 0.000 0.903 65 K HN 1.969 nan 8.250 nan 0.000 0.485 66 G N 1.224 109.882 108.800 -0.236 0.000 2.304 66 G HA2 -0.316 3.684 3.960 0.067 0.000 0.252 66 G HA3 -0.316 3.684 3.960 0.067 0.000 0.252 66 G C 1.443 176.265 174.900 -0.129 0.000 1.014 66 G CA 0.881 45.892 45.100 -0.148 0.000 0.619 66 G HN 0.715 nan 8.290 nan 0.000 0.525 67 R N -1.160 119.254 120.500 -0.143 0.000 2.142 67 R HA 0.360 4.740 4.340 0.067 0.000 0.204 67 R C 0.562 176.975 176.300 0.188 0.000 1.059 67 R CA 0.460 56.559 56.100 -0.002 0.000 1.055 67 R CB 0.129 30.414 30.300 -0.025 0.000 0.976 67 R HN 0.280 nan 8.270 nan 0.000 0.483 68 F N 0.799 120.591 119.950 -0.263 0.000 2.403 68 F HA 0.391 4.956 4.527 0.063 0.000 0.326 68 F C 0.293 175.919 175.800 -0.290 0.000 1.081 68 F CA -0.972 56.889 58.000 -0.232 0.000 1.041 68 F CB 1.650 40.550 39.000 -0.165 0.000 1.234 68 F HN -0.280 nan 8.300 nan 0.000 0.503 69 T N 3.359 117.946 114.554 0.056 0.000 3.031 69 T HA 0.415 4.805 4.350 0.067 0.000 0.305 69 T C -0.601 174.238 174.700 0.231 0.000 0.985 69 T CA -0.388 61.788 62.100 0.127 0.000 1.008 69 T CB 1.371 70.270 68.868 0.052 0.000 1.005 69 T HN 0.487 nan 8.240 nan 0.000 0.444 70 I N 3.519 124.337 120.570 0.413 0.000 2.577 70 I HA 0.730 4.940 4.170 0.067 0.000 0.300 70 I C -0.023 176.256 176.117 0.270 0.000 0.990 70 I CA 0.123 61.624 61.300 0.335 0.000 1.283 70 I CB 0.870 39.086 38.000 0.359 0.000 1.411 70 I HN 0.815 nan 8.210 nan 0.000 0.515 71 S N 6.311 122.187 115.700 0.293 0.000 2.643 71 S HA 0.689 5.199 4.470 0.067 0.000 0.270 71 S C -1.080 173.704 174.600 0.307 0.000 1.166 71 S CA -1.110 57.235 58.200 0.243 0.000 0.815 71 S CB 1.932 65.254 63.200 0.203 0.000 1.139 71 S HN 0.884 nan 8.310 nan 0.000 0.472 72 R N -0.175 120.479 120.500 0.256 0.000 2.740 72 R HA 0.705 5.085 4.340 0.067 0.000 0.273 72 R C -2.179 174.280 176.300 0.265 0.000 0.998 72 R CA -0.689 55.575 56.100 0.273 0.000 0.900 72 R CB 1.675 32.106 30.300 0.218 0.000 1.223 72 R HN 0.596 nan 8.270 nan 0.000 0.466 73 D N 1.496 122.037 120.400 0.235 0.000 2.438 73 D HA 0.144 4.824 4.640 0.067 0.000 0.257 73 D C -0.311 176.046 176.300 0.094 0.000 1.148 73 D CA -0.368 53.738 54.000 0.177 0.000 0.902 73 D CB 1.291 42.231 40.800 0.233 0.000 1.062 73 D HN 0.504 nan 8.370 nan 0.000 0.518 74 D N 2.434 122.923 120.400 0.149 0.000 2.149 74 D HA -0.152 4.528 4.640 0.067 0.000 0.198 74 D C 1.858 178.184 176.300 0.044 0.000 0.990 74 D CA 1.136 55.237 54.000 0.168 0.000 0.839 74 D CB 0.080 40.966 40.800 0.143 0.000 0.948 74 D HN 0.564 nan 8.370 nan 0.000 0.460 75 A N 0.791 123.625 122.820 0.023 0.000 2.024 75 A HA -0.173 4.187 4.320 0.067 0.000 0.220 75 A C 1.726 179.278 177.584 -0.053 0.000 1.164 75 A CA 1.281 53.313 52.037 -0.008 0.000 0.643 75 A CB -0.160 18.843 19.000 0.005 0.000 0.806 75 A HN 0.196 nan 8.150 nan 0.000 0.451 76 K N -1.185 119.163 120.400 -0.088 0.000 2.373 76 K HA 0.129 4.489 4.320 0.067 0.000 0.202 76 K C -0.348 176.060 176.600 -0.321 0.000 1.025 76 K CA -0.047 56.152 56.287 -0.147 0.000 1.115 76 K CB 0.327 32.774 32.500 -0.087 0.000 0.858 76 K HN 0.305 nan 8.250 nan 0.000 0.525 77 N N 1.783 120.189 118.700 -0.489 0.000 2.725 77 N HA -0.139 4.641 4.740 0.067 0.000 0.249 77 N C -0.802 173.870 175.510 -1.397 0.000 1.103 77 N CA 1.645 54.045 53.050 -1.084 0.000 0.707 77 N CB -1.390 36.720 38.487 -0.628 0.000 1.043 77 N HN 0.506 nan 8.380 nan 0.000 0.553 78 T N -1.464 112.490 114.554 -0.999 0.000 2.848 78 T HA 0.624 5.014 4.350 0.067 0.000 0.285 78 T C -0.508 173.878 174.700 -0.523 0.000 0.995 78 T CA -0.935 60.724 62.100 -0.735 0.000 0.970 78 T CB 1.588 70.125 68.868 -0.551 0.000 0.976 78 T HN 0.218 nan 8.240 nan 0.000 0.441 79 L N 4.962 126.010 121.223 -0.292 0.000 2.325 79 L HA 0.745 5.125 4.340 0.067 0.000 0.279 79 L C -1.687 175.124 176.870 -0.098 0.000 1.054 79 L CA -0.457 54.367 54.840 -0.026 0.000 0.804 79 L CB 0.714 42.844 42.059 0.117 0.000 1.200 79 L HN 0.741 nan 8.230 nan 0.000 0.436 80 Y N 4.416 124.940 120.300 0.373 0.000 2.549 80 Y HA 0.679 5.269 4.550 0.067 0.000 0.339 80 Y C -0.778 175.309 175.900 0.311 0.000 1.053 80 Y CA -0.845 57.447 58.100 0.321 0.000 1.105 80 Y CB 1.868 40.408 38.460 0.134 0.000 1.258 80 Y HN 0.471 nan 8.280 nan 0.000 0.478 81 L N 2.677 123.952 121.223 0.088 0.000 2.427 81 L HA 0.435 4.815 4.340 0.067 0.000 0.264 81 L C -1.011 175.659 176.870 -0.334 0.000 0.989 81 L CA -0.718 53.904 54.840 -0.363 0.000 0.865 81 L CB 1.385 42.681 42.059 -1.271 0.000 1.209 81 L HN 0.671 nan 8.230 nan 0.000 0.430 82 Q N 4.682 124.364 119.800 -0.197 0.000 2.337 82 Q HA 0.540 4.920 4.340 0.067 0.000 0.255 82 Q C -1.223 174.586 176.000 -0.320 0.000 0.997 82 Q CA 0.409 56.087 55.803 -0.208 0.000 0.925 82 Q CB 0.783 29.455 28.738 -0.110 0.000 1.212 82 Q HN 0.651 nan 8.270 nan 0.000 0.436 83 M N 2.919 122.262 119.600 -0.428 0.000 2.205 83 M HA 0.446 4.966 4.480 0.067 0.000 0.344 83 M C -0.588 175.585 176.300 -0.211 0.000 1.085 83 M CA -0.549 54.433 55.300 -0.531 0.000 1.001 83 M CB 1.896 33.974 32.600 -0.868 0.000 1.626 83 M HN 0.786 nan 8.290 nan 0.000 0.442 84 S N 0.816 116.496 115.700 -0.034 0.000 2.667 84 S HA 0.644 5.154 4.470 0.067 0.000 0.292 84 S C 0.029 174.667 174.600 0.063 0.000 1.126 84 S CA -0.631 57.567 58.200 -0.005 0.000 0.881 84 S CB 1.807 64.996 63.200 -0.019 0.000 1.132 84 S HN 0.732 nan 8.310 nan 0.000 0.492 85 S N 0.048 115.767 115.700 0.031 0.000 3.614 85 S HA -0.126 4.384 4.470 0.067 0.000 0.360 85 S C 0.214 174.854 174.600 0.066 0.000 1.023 85 S CA 0.417 58.638 58.200 0.035 0.000 1.114 85 S CB -2.052 61.162 63.200 0.024 0.000 0.907 85 S HN 0.649 nan 8.310 nan 0.000 0.470 86 L N 1.060 122.323 121.223 0.066 0.000 2.483 86 L HA 0.116 4.496 4.340 0.067 0.000 0.276 86 L C 0.924 177.836 176.870 0.069 0.000 1.213 86 L CA 0.521 55.417 54.840 0.095 0.000 0.843 86 L CB 0.222 42.311 42.059 0.050 0.000 1.107 86 L HN 0.360 nan 8.230 nan 0.000 0.487 87 Q N 0.279 120.130 119.800 0.085 0.000 2.484 87 Q HA 0.192 4.572 4.340 0.067 0.000 0.285 87 Q C 0.685 176.727 176.000 0.071 0.000 1.097 87 Q CA -0.267 55.570 55.803 0.056 0.000 0.802 87 Q CB 1.911 30.671 28.738 0.037 0.000 1.444 87 Q HN 0.705 nan 8.270 nan 0.000 0.429 88 S N 0.079 115.808 115.700 0.049 0.000 2.442 88 S HA -0.146 4.364 4.470 0.067 0.000 0.236 88 S C 1.011 175.654 174.600 0.071 0.000 1.007 88 S CA 1.482 59.716 58.200 0.057 0.000 0.965 88 S CB 0.003 63.219 63.200 0.026 0.000 0.773 88 S HN 0.637 nan 8.310 nan 0.000 0.504 89 E N 0.988 121.226 120.200 0.064 0.000 2.482 89 E HA -0.061 4.329 4.350 0.067 0.000 0.196 89 E C 0.323 176.989 176.600 0.110 0.000 1.047 89 E CA 0.549 56.991 56.400 0.070 0.000 0.869 89 E CB -0.424 29.302 29.700 0.043 0.000 0.836 89 E HN 0.531 nan 8.360 nan 0.000 0.520 90 D N 1.910 122.405 120.400 0.158 0.000 2.349 90 D HA -0.054 4.626 4.640 0.067 0.000 0.224 90 D C 0.562 177.038 176.300 0.293 0.000 1.029 90 D CA 0.601 54.765 54.000 0.273 0.000 0.879 90 D CB 0.064 41.060 40.800 0.327 0.000 0.906 90 D HN 0.196 nan 8.370 nan 0.000 0.528 91 T N -0.129 114.548 114.554 0.205 0.000 2.769 91 T HA 0.461 4.851 4.350 0.067 0.000 0.293 91 T C -0.163 174.649 174.700 0.187 0.000 0.931 91 T CA -0.253 61.971 62.100 0.207 0.000 1.139 91 T CB 0.441 69.416 68.868 0.178 0.000 0.881 91 T HN 0.096 nan 8.240 nan 0.000 0.532 92 A N 5.128 128.080 122.820 0.220 0.000 2.483 92 A HA 0.629 4.989 4.320 0.067 0.000 0.294 92 A C -0.927 176.723 177.584 0.110 0.000 1.077 92 A CA -1.009 51.082 52.037 0.090 0.000 0.633 92 A CB 1.071 19.988 19.000 -0.138 0.000 1.318 92 A HN 0.783 nan 8.150 nan 0.000 0.455 93 M N 1.028 120.649 119.600 0.035 0.000 2.209 93 M HA 0.452 4.972 4.480 0.067 0.000 0.355 93 M C -1.588 174.644 176.300 -0.113 0.000 1.171 93 M CA -0.062 55.245 55.300 0.013 0.000 1.069 93 M CB 0.949 33.547 32.600 -0.004 0.000 1.622 93 M HN 0.627 nan 8.290 nan 0.000 0.459 94 Y N 2.258 122.520 120.300 -0.064 0.000 2.342 94 Y HA 0.478 5.070 4.550 0.070 0.000 0.334 94 Y C -0.953 174.990 175.900 0.070 0.000 1.067 94 Y CA -0.420 57.761 58.100 0.136 0.000 1.128 94 Y CB 0.962 39.501 38.460 0.133 0.000 1.200 94 Y HN 0.436 nan 8.280 nan 0.000 0.464 95 Y N 1.351 121.999 120.300 0.581 0.000 2.442 95 Y HA 0.532 5.098 4.550 0.027 0.000 0.344 95 Y C -0.214 175.805 175.900 0.198 0.000 0.976 95 Y CA -1.425 56.919 58.100 0.406 0.000 1.040 95 Y CB 1.456 40.178 38.460 0.437 0.000 1.228 95 Y HN 0.715 nan 8.280 nan 0.000 0.451 96 c N 0.213 118.797 118.600 -0.027 0.000 2.366 96 c HA 0.983 5.593 4.570 0.067 0.000 0.345 96 c C -0.072 173.830 174.090 -0.314 0.000 1.209 96 c CA -0.529 55.503 56.329 -0.496 0.000 2.050 96 c CB 0.409 42.404 42.510 -0.859 0.000 2.359 96 c HN 0.888 nan 8.230 nan 0.000 0.527 97 T N 0.580 114.870 114.554 -0.439 0.000 2.903 97 T HA 0.716 5.106 4.350 0.067 0.000 0.299 97 T C -0.702 173.827 174.700 -0.285 0.000 1.093 97 T CA -0.800 60.949 62.100 -0.585 0.000 1.002 97 T CB 1.345 69.591 68.868 -1.036 0.000 1.127 97 T HN 1.066 nan 8.240 nan 0.000 0.488 98 R N 0.304 120.677 120.500 -0.212 0.000 2.532 98 R HA 0.466 4.846 4.340 0.067 0.000 0.295 98 R C -0.959 175.349 176.300 0.013 0.000 0.968 98 R CA -0.851 55.202 56.100 -0.078 0.000 0.916 98 R CB 0.766 30.976 30.300 -0.150 0.000 1.124 98 R HN 0.785 nan 8.270 nan 0.000 0.463 99 H N 3.163 122.183 119.070 -0.084 0.000 2.820 99 H HA 0.089 4.685 4.556 0.067 0.000 0.278 99 H C -1.115 174.176 175.328 -0.062 0.000 1.142 99 H CA -0.437 55.591 56.048 -0.032 0.000 1.346 99 H CB 0.538 30.319 29.762 0.032 0.000 1.438 99 H HN 0.414 nan 8.280 nan 0.000 0.473 100 F N 4.533 124.383 119.950 -0.167 0.000 2.425 100 F HA 0.107 4.675 4.527 0.068 0.000 0.354 100 F C -0.470 175.283 175.800 -0.079 0.000 1.162 100 F CA -0.795 57.013 58.000 -0.320 0.000 1.250 100 F CB -0.709 38.115 39.000 -0.294 0.000 1.579 100 F HN 0.517 nan 8.300 nan 0.000 0.589 101 Y N 3.071 123.313 120.300 -0.096 0.000 3.178 101 Y HA -0.172 4.418 4.550 0.067 0.000 0.200 101 Y C 1.061 176.954 175.900 -0.012 0.000 1.427 101 Y CA 0.382 58.426 58.100 -0.093 0.000 1.250 101 Y CB -1.696 36.629 38.460 -0.226 0.000 1.421 101 Y HN 0.852 nan 8.280 nan 0.000 0.506 102 A N -2.670 120.205 122.820 0.092 0.000 3.021 102 A HA -0.166 4.194 4.320 0.067 0.000 0.257 102 A C 0.048 177.632 177.584 -0.001 0.000 1.277 102 A CA 0.870 52.935 52.037 0.047 0.000 1.012 102 A CB -1.813 17.213 19.000 0.042 0.000 1.147 102 A HN 0.810 nan 8.150 nan 0.000 0.861 103 V N 0.828 120.768 119.914 0.044 0.000 2.384 103 V HA 0.440 4.600 4.120 0.067 0.000 0.287 103 V C 0.611 176.707 176.094 0.004 0.000 1.020 103 V CA -0.280 62.046 62.300 0.044 0.000 0.850 103 V CB 1.607 33.505 31.823 0.125 0.000 0.987 103 V HN 0.396 nan 8.190 nan 0.000 0.436 104 L N 5.361 126.564 121.223 -0.035 0.000 2.384 104 L HA 0.180 4.560 4.340 0.067 0.000 0.258 104 L C 1.166 178.081 176.870 0.076 0.000 1.266 104 L CA -0.287 54.520 54.840 -0.055 0.000 1.162 104 L CB -0.211 41.866 42.059 0.030 0.000 1.375 104 L HN 0.814 nan 8.230 nan 0.000 0.420 105 D N 0.337 120.718 120.400 -0.032 0.000 2.202 105 D HA -0.139 4.541 4.640 0.067 0.000 0.214 105 D C 0.310 176.486 176.300 -0.206 0.000 0.967 105 D CA 0.839 54.757 54.000 -0.137 0.000 0.871 105 D CB -0.094 40.529 40.800 -0.294 0.000 1.020 105 D HN 0.158 nan 8.370 nan 0.000 0.474 106 Y N -0.609 119.653 120.300 -0.064 0.000 2.320 106 Y HA 0.398 4.987 4.550 0.065 0.000 0.334 106 Y C -0.403 175.499 175.900 0.003 0.000 1.055 106 Y CA -0.845 57.252 58.100 -0.004 0.000 1.143 106 Y CB 0.972 39.344 38.460 -0.146 0.000 1.193 106 Y HN -0.112 nan 8.280 nan 0.000 0.477 107 W N 1.346 122.692 121.300 0.077 0.000 2.689 107 W HA 0.653 5.357 4.660 0.073 0.000 0.340 107 W C 0.409 177.015 176.519 0.145 0.000 1.060 107 W CA -1.096 56.297 57.345 0.079 0.000 1.218 107 W CB 1.347 30.804 29.460 -0.004 0.000 1.410 107 W HN 0.673 nan 8.180 nan 0.000 0.528 108 G N 0.232 109.250 108.800 0.363 0.000 2.588 108 G HA2 0.432 4.432 3.960 0.067 0.000 0.278 108 G HA3 0.432 4.432 3.960 0.067 0.000 0.278 108 G C 0.905 176.038 174.900 0.388 0.000 1.307 108 G CA -0.030 45.246 45.100 0.294 0.000 1.016 108 G HN 0.662 nan 8.290 nan 0.000 0.503 109 R N -1.320 119.339 120.500 0.265 0.000 2.200 109 R HA 0.486 4.866 4.340 0.067 0.000 0.208 109 R C 1.535 177.948 176.300 0.189 0.000 1.033 109 R CA 1.550 57.794 56.100 0.240 0.000 1.000 109 R CB -1.120 29.264 30.300 0.139 0.000 0.906 109 R HN 2.660 nan 8.270 nan 0.000 0.462 110 G N -2.006 106.827 108.800 0.055 0.000 2.690 110 G HA2 0.100 4.100 3.960 0.067 0.000 0.686 110 G HA3 0.100 4.100 3.960 0.067 0.000 0.686 110 G C -0.156 174.667 174.900 -0.128 0.000 1.277 110 G CA 0.035 44.919 45.100 -0.360 0.000 0.799 110 G HN 1.052 nan 8.290 nan 0.000 0.613 111 T N 0.134 114.644 114.554 -0.073 0.000 2.916 111 T HA 0.715 5.105 4.350 0.067 0.000 0.298 111 T C 0.315 175.043 174.700 0.046 0.000 1.031 111 T CA 0.499 62.608 62.100 0.016 0.000 0.993 111 T CB 1.414 70.318 68.868 0.060 0.000 1.045 111 T HN 1.060 nan 8.240 nan 0.000 0.454 112 T N 4.759 119.340 114.554 0.044 0.000 2.869 112 T HA 0.535 4.925 4.350 0.067 0.000 0.295 112 T C -0.568 174.187 174.700 0.091 0.000 0.987 112 T CA -0.378 61.770 62.100 0.079 0.000 1.109 112 T CB 0.656 69.555 68.868 0.051 0.000 0.932 112 T HN 0.492 nan 8.240 nan 0.000 0.518 113 L N 3.787 125.104 121.223 0.156 0.000 2.349 113 L HA 0.537 4.917 4.340 0.067 0.000 0.278 113 L C -0.476 176.486 176.870 0.153 0.000 0.996 113 L CA -0.061 54.851 54.840 0.120 0.000 0.825 113 L CB 1.720 43.836 42.059 0.094 0.000 1.243 113 L HN 0.585 nan 8.230 nan 0.000 0.412 114 T N 4.634 119.266 114.554 0.130 0.000 2.786 114 T HA 0.554 4.944 4.350 0.067 0.000 0.283 114 T C -0.714 174.086 174.700 0.167 0.000 0.992 114 T CA -0.371 61.835 62.100 0.178 0.000 0.954 114 T CB 1.345 70.338 68.868 0.210 0.000 0.934 114 T HN 0.297 nan 8.240 nan 0.000 0.440 115 V N 3.347 123.354 119.914 0.155 0.000 2.328 115 V HA 0.749 4.909 4.120 0.067 0.000 0.278 115 V C 0.071 176.225 176.094 0.101 0.000 1.021 115 V CA -0.421 61.948 62.300 0.114 0.000 0.838 115 V CB 1.068 32.947 31.823 0.095 0.000 0.999 115 V HN 0.904 nan 8.190 nan 0.000 0.447 116 S N 2.681 118.429 115.700 0.080 0.000 2.547 116 S HA 0.442 4.952 4.470 0.067 0.000 0.270 116 S C 0.615 175.168 174.600 -0.078 0.000 1.150 116 S CA 0.165 58.357 58.200 -0.013 0.000 0.850 116 S CB 2.242 65.424 63.200 -0.029 0.000 1.118 116 S HN 0.903 nan 8.310 nan 0.000 0.461 117 S N 2.231 117.846 115.700 -0.141 0.000 2.540 117 S HA 0.484 4.994 4.470 0.067 0.000 0.218 117 S C 0.896 175.366 174.600 -0.217 0.000 0.977 117 S CA 0.288 58.412 58.200 -0.127 0.000 0.918 117 S CB -0.176 62.973 63.200 -0.085 0.000 0.806 117 S HN 1.215 nan 8.310 nan 0.000 0.496 118 A N 1.788 124.353 122.820 -0.426 0.000 2.583 118 A HA 0.487 4.847 4.320 0.067 0.000 0.231 118 A C 0.607 177.959 177.584 -0.386 0.000 1.065 118 A CA 0.457 52.156 52.037 -0.563 0.000 0.760 118 A CB -0.365 17.953 19.000 -1.136 0.000 1.001 118 A HN 0.914 nan 8.150 nan 0.000 0.509 119 K N 0.757 121.063 120.400 -0.157 0.000 2.168 119 K HA 0.626 4.986 4.320 0.067 0.000 0.239 119 K C 0.250 176.988 176.600 0.229 0.000 0.999 119 K CA -0.003 56.306 56.287 0.037 0.000 0.900 119 K CB 0.164 32.684 32.500 0.033 0.000 1.111 119 K HN 0.836 nan 8.250 nan 0.000 0.452 120 T N 2.011 116.732 114.554 0.278 0.000 2.829 120 T HA 0.298 4.688 4.350 0.067 0.000 0.293 120 T C 0.227 175.103 174.700 0.293 0.000 0.970 120 T CA 0.860 63.170 62.100 0.350 0.000 1.168 120 T CB -0.117 68.886 68.868 0.225 0.000 0.911 120 T HN 0.720 nan 8.240 nan 0.000 0.535 121 T N 4.907 119.676 114.554 0.357 0.000 2.928 121 T HA 0.537 4.927 4.350 0.067 0.000 0.296 121 T C -3.009 171.788 174.700 0.162 0.000 1.000 121 T CA -2.279 59.958 62.100 0.229 0.000 0.989 121 T CB 1.620 70.585 68.868 0.161 0.000 1.005 121 T HN 0.157 nan 8.240 nan 0.000 0.442 122 P HA 0.392 nan 4.420 nan 0.000 0.274 122 P C -2.691 174.577 177.300 -0.054 0.000 1.237 122 P CA -1.553 61.536 63.100 -0.018 0.000 0.793 122 P CB -0.170 31.564 31.700 0.056 0.000 0.977 123 P HA 0.206 nan 4.420 nan 0.000 0.281 123 P C -0.760 176.504 177.300 -0.059 0.000 1.264 123 P CA -0.331 62.760 63.100 -0.016 0.000 0.824 123 P CB 0.801 32.455 31.700 -0.077 0.000 1.092 124 S N -0.216 115.444 115.700 -0.067 0.000 2.565 124 S HA 0.494 5.004 4.470 0.067 0.000 0.290 124 S C -0.189 174.174 174.600 -0.395 0.000 1.150 124 S CA -0.640 57.407 58.200 -0.256 0.000 1.058 124 S CB 1.053 64.056 63.200 -0.329 0.000 1.032 124 S HN 0.223 nan 8.310 nan 0.000 0.510 125 V N 3.298 122.879 119.914 -0.555 0.000 2.444 125 V HA 0.487 4.647 4.120 0.067 0.000 0.294 125 V C -1.490 174.285 176.094 -0.531 0.000 1.022 125 V CA -0.636 61.425 62.300 -0.400 0.000 0.850 125 V CB 0.639 32.330 31.823 -0.220 0.000 0.992 125 V HN 0.831 nan 8.190 nan 0.000 0.426 126 Y N 5.440 125.754 120.300 0.024 0.000 2.524 126 Y HA 0.660 5.249 4.550 0.065 0.000 0.344 126 Y C -2.355 173.572 175.900 0.044 0.000 1.012 126 Y CA -2.901 55.220 58.100 0.034 0.000 1.068 126 Y CB 2.333 40.815 38.460 0.037 0.000 1.249 126 Y HN 0.396 nan 8.280 nan 0.000 0.468 127 P HA 0.355 nan 4.420 nan 0.000 0.288 127 P C -1.231 176.159 177.300 0.150 0.000 1.267 127 P CA -0.373 62.825 63.100 0.163 0.000 0.815 127 P CB 1.565 33.357 31.700 0.154 0.000 0.989 128 L N 2.232 123.535 121.223 0.133 0.000 2.318 128 L HA 0.651 5.031 4.340 0.067 0.000 0.277 128 L C 0.356 177.249 176.870 0.039 0.000 1.008 128 L CA -0.680 54.212 54.840 0.088 0.000 0.846 128 L CB 1.352 43.463 42.059 0.086 0.000 1.220 128 L HN 0.352 nan 8.230 nan 0.000 0.423 129 A N 3.756 126.602 122.820 0.044 0.000 2.330 129 A HA 0.757 5.117 4.320 0.067 0.000 0.327 129 A C -1.594 176.007 177.584 0.029 0.000 1.155 129 A CA -1.374 50.678 52.037 0.026 0.000 0.803 129 A CB 0.932 20.027 19.000 0.158 0.000 1.208 129 A HN 0.583 nan 8.150 nan 0.000 0.477 130 P HA -0.134 nan 4.420 nan 0.000 0.219 130 P C 0.972 178.303 177.300 0.051 0.000 1.158 130 P CA 2.266 65.379 63.100 0.021 0.000 0.895 130 P CB 0.070 31.794 31.700 0.040 0.000 0.792 131 G N -1.267 107.585 108.800 0.086 0.000 2.289 131 G HA2 -0.035 3.965 3.960 0.067 0.000 0.280 131 G HA3 -0.035 3.965 3.960 0.067 0.000 0.280 131 G C -0.005 174.927 174.900 0.054 0.000 1.089 131 G CA 0.144 45.284 45.100 0.066 0.000 0.939 131 G HN 0.706 nan 8.290 nan 0.000 0.499 132 S N -2.186 113.555 115.700 0.069 0.000 2.798 132 S HA 0.593 5.103 4.470 0.067 0.000 0.291 132 S C 0.451 175.094 174.600 0.073 0.000 0.894 132 S CA 0.577 58.811 58.200 0.057 0.000 0.838 132 S CB 0.013 63.236 63.200 0.039 0.000 1.047 132 S HN 1.932 nan 8.310 nan 0.000 0.482 133 A N 2.427 125.283 122.820 0.059 0.000 2.337 133 A HA 0.607 4.967 4.320 0.067 0.000 0.227 133 A C 1.478 179.091 177.584 0.048 0.000 1.259 133 A CA 0.750 52.823 52.037 0.060 0.000 0.870 133 A CB -0.454 18.573 19.000 0.044 0.000 0.927 133 A HN 1.447 nan 8.150 nan 0.000 0.497 134 A N 0.324 123.169 122.820 0.042 0.000 2.276 134 A HA 0.274 4.634 4.320 0.067 0.000 0.212 134 A C 0.848 178.451 177.584 0.032 0.000 1.230 134 A CA 0.022 52.078 52.037 0.031 0.000 0.844 134 A CB -0.681 18.333 19.000 0.024 0.000 0.860 134 A HN 0.629 nan 8.150 nan 0.000 0.486 135 Q N 0.948 120.775 119.800 0.045 0.000 3.508 135 Q HA -0.090 4.290 4.340 0.067 0.000 0.355 135 Q C 0.858 176.877 176.000 0.031 0.000 1.185 135 Q CA 0.918 56.749 55.803 0.047 0.000 1.251 135 Q CB -2.187 26.593 28.738 0.069 0.000 1.052 135 Q HN 0.630 nan 8.270 nan 0.000 0.452 136 T N 0.310 114.876 114.554 0.020 0.000 2.515 136 T HA -0.343 4.047 4.350 0.067 0.000 0.246 136 T C 0.776 175.485 174.700 0.015 0.000 1.268 136 T CA 2.010 64.118 62.100 0.013 0.000 1.136 136 T CB -0.418 68.454 68.868 0.006 0.000 0.847 136 T HN 0.691 nan 8.240 nan 0.000 0.442 137 N N 0.580 119.289 118.700 0.015 0.000 3.084 137 N HA 0.377 5.157 4.740 0.067 0.000 0.336 137 N C 1.282 176.806 175.510 0.024 0.000 1.391 137 N CA 0.266 53.325 53.050 0.016 0.000 0.712 137 N CB 0.453 38.946 38.487 0.010 0.000 1.248 137 N HN 0.511 nan 8.380 nan 0.000 0.545 138 S N -0.838 114.874 115.700 0.021 0.000 2.557 138 S HA 0.307 4.817 4.470 0.067 0.000 0.223 138 S C 0.176 174.792 174.600 0.026 0.000 0.969 138 S CA -0.172 58.043 58.200 0.026 0.000 0.927 138 S CB -0.032 63.180 63.200 0.020 0.000 0.806 138 S HN 0.276 nan 8.310 nan 0.000 0.489 139 M N 1.997 121.608 119.600 0.018 0.000 2.393 139 M HA 0.568 5.088 4.480 0.067 0.000 0.316 139 M C -1.005 175.296 176.300 0.003 0.000 1.087 139 M CA -0.954 54.349 55.300 0.006 0.000 0.937 139 M CB 1.613 34.208 32.600 -0.008 0.000 1.668 139 M HN 0.028 nan 8.290 nan 0.000 0.438 140 V N 2.403 122.308 119.914 -0.014 0.000 2.588 140 V HA 0.685 4.845 4.120 0.067 0.000 0.304 140 V C -0.605 175.408 176.094 -0.134 0.000 1.042 140 V CA -0.262 62.012 62.300 -0.044 0.000 0.877 140 V CB 2.100 33.936 31.823 0.022 0.000 0.996 140 V HN 0.996 nan 8.190 nan 0.000 0.425 141 T N 7.403 121.874 114.554 -0.138 0.000 2.795 141 T HA 0.694 5.084 4.350 0.067 0.000 0.282 141 T C -0.956 173.607 174.700 -0.228 0.000 0.980 141 T CA -0.454 61.545 62.100 -0.169 0.000 1.012 141 T CB 0.929 69.743 68.868 -0.090 0.000 0.936 141 T HN 0.456 nan 8.240 nan 0.000 0.457 142 L N 3.212 124.255 121.223 -0.299 0.000 2.256 142 L HA 1.020 5.400 4.340 0.067 0.000 0.261 142 L C 0.781 177.586 176.870 -0.108 0.000 1.022 142 L CA -0.476 54.193 54.840 -0.285 0.000 0.828 142 L CB 1.643 43.433 42.059 -0.449 0.000 1.374 142 L HN 1.061 nan 8.230 nan 0.000 0.436 143 G N -1.041 107.817 108.800 0.098 0.000 2.606 143 G HA2 0.539 4.539 3.960 0.067 0.000 0.300 143 G HA3 0.539 4.539 3.960 0.067 0.000 0.300 143 G C -2.165 172.972 174.900 0.396 0.000 1.360 143 G CA -0.320 44.982 45.100 0.337 0.000 0.783 143 G HN 0.570 nan 8.290 nan 0.000 0.484 144 c N -0.142 118.667 118.600 0.349 0.000 2.481 144 c HA 0.637 5.247 4.570 0.067 0.000 0.324 144 c C -0.450 173.741 174.090 0.168 0.000 1.170 144 c CA -0.585 55.847 56.329 0.172 0.000 1.361 144 c CB 0.471 42.960 42.510 -0.034 0.000 1.977 144 c HN 0.793 nan 8.230 nan 0.000 0.459 145 L N 5.373 126.695 121.223 0.164 0.000 2.257 145 L HA 0.674 5.054 4.340 0.067 0.000 0.290 145 L C -0.558 176.414 176.870 0.170 0.000 1.044 145 L CA 0.286 55.237 54.840 0.184 0.000 0.810 145 L CB 0.934 43.117 42.059 0.207 0.000 1.193 145 L HN 0.503 nan 8.230 nan 0.000 0.425 146 V N 5.788 125.797 119.914 0.157 0.000 2.277 146 V HA 0.410 4.570 4.120 0.067 0.000 0.269 146 V C 0.160 176.402 176.094 0.245 0.000 1.036 146 V CA -0.578 61.802 62.300 0.134 0.000 0.821 146 V CB 0.479 32.350 31.823 0.080 0.000 1.052 146 V HN 0.774 nan 8.190 nan 0.000 0.462 147 K N 3.026 123.555 120.400 0.215 0.000 2.203 147 K HA 0.657 5.017 4.320 0.067 0.000 0.251 147 K C 0.764 177.479 176.600 0.191 0.000 0.944 147 K CA 0.111 56.533 56.287 0.225 0.000 0.829 147 K CB 1.632 34.296 32.500 0.274 0.000 1.125 147 K HN 0.855 nan 8.250 nan 0.000 0.430 148 G N 3.079 111.948 108.800 0.114 0.000 2.333 148 G HA2 -0.269 3.731 3.960 0.067 0.000 0.296 148 G HA3 -0.269 3.731 3.960 0.067 0.000 0.296 148 G C -0.710 174.245 174.900 0.091 0.000 1.059 148 G CA 0.960 46.095 45.100 0.058 0.000 1.050 148 G HN 0.617 nan 8.290 nan 0.000 0.508 149 Y N -2.151 118.188 120.300 0.066 0.000 2.631 149 Y HA 0.896 5.481 4.550 0.058 0.000 0.328 149 Y C -0.316 175.742 175.900 0.263 0.000 1.118 149 Y CA -2.930 55.170 58.100 0.001 0.000 1.206 149 Y CB 1.453 39.724 38.460 -0.315 0.000 1.337 149 Y HN 0.530 nan 8.280 nan 0.000 0.515 150 F N 2.295 122.427 119.950 0.304 0.000 2.652 150 F HA 0.572 5.141 4.527 0.069 0.000 0.320 150 F C -3.135 172.935 175.800 0.450 0.000 1.115 150 F CA -1.912 56.299 58.000 0.352 0.000 1.053 150 F CB 2.040 41.147 39.000 0.178 0.000 1.297 150 F HN 0.438 nan 8.300 nan 0.000 0.471 151 P HA 0.324 nan 4.420 nan 0.000 0.336 151 P C -1.029 176.216 177.300 -0.090 0.000 1.288 151 P CA -0.191 62.318 63.100 -0.985 0.000 0.766 151 P CB 1.262 32.254 31.700 -1.180 0.000 1.461 152 E N -0.189 119.880 120.200 -0.218 0.000 2.314 152 E HA 0.358 4.748 4.350 0.067 0.000 0.262 152 E C -1.715 174.832 176.600 -0.089 0.000 1.093 152 E CA -1.114 55.235 56.400 -0.085 0.000 0.908 152 E CB 0.052 29.571 29.700 -0.301 0.000 1.091 152 E HN 0.446 nan 8.360 nan 0.000 0.425 153 P HA 0.405 nan 4.420 nan 0.000 0.330 153 P C -0.936 176.332 177.300 -0.053 0.000 1.274 153 P CA -0.533 62.550 63.100 -0.029 0.000 0.802 153 P CB 0.935 32.600 31.700 -0.058 0.000 1.384 154 V N -3.877 115.948 119.914 -0.148 0.000 2.962 154 V HA 0.848 5.008 4.120 0.067 0.000 0.313 154 V C -0.462 175.550 176.094 -0.136 0.000 1.099 154 V CA -0.734 61.432 62.300 -0.224 0.000 0.971 154 V CB 1.129 32.645 31.823 -0.512 0.000 1.028 154 V HN 0.805 nan 8.190 nan 0.000 0.430 155 T N -0.272 114.210 114.554 -0.121 0.000 2.841 155 T HA 0.807 5.197 4.350 0.067 0.000 0.283 155 T C -0.708 173.925 174.700 -0.112 0.000 1.000 155 T CA -0.699 61.346 62.100 -0.091 0.000 0.977 155 T CB 1.509 70.332 68.868 -0.074 0.000 0.979 155 T HN 0.842 nan 8.240 nan 0.000 0.446 156 V N 3.509 123.364 119.914 -0.098 0.000 2.459 156 V HA 0.789 4.949 4.120 0.067 0.000 0.295 156 V C 0.488 176.500 176.094 -0.136 0.000 1.029 156 V CA -0.640 61.570 62.300 -0.150 0.000 0.874 156 V CB 1.558 33.314 31.823 -0.113 0.000 0.985 156 V HN 1.282 nan 8.190 nan 0.000 0.438 157 T N 0.076 114.496 114.554 -0.224 0.000 2.887 157 T HA 0.739 5.129 4.350 0.067 0.000 0.292 157 T C -1.443 173.072 174.700 -0.308 0.000 1.087 157 T CA -0.765 61.263 62.100 -0.120 0.000 1.009 157 T CB 1.877 70.715 68.868 -0.051 0.000 1.203 157 T HN 0.449 nan 8.240 nan 0.000 0.518 158 W N 0.514 121.802 121.300 -0.021 0.000 2.702 158 W HA 0.570 5.267 4.660 0.062 0.000 0.331 158 W C -0.030 176.485 176.519 -0.007 0.000 1.049 158 W CA -0.422 56.915 57.345 -0.014 0.000 1.230 158 W CB 0.959 30.407 29.460 -0.019 0.000 1.408 158 W HN 0.789 nan 8.180 nan 0.000 0.492 159 N N 1.777 120.604 118.700 0.212 0.000 2.714 159 N HA -0.243 4.537 4.740 0.067 0.000 0.252 159 N C 0.226 175.781 175.510 0.076 0.000 1.014 159 N CA 1.667 54.798 53.050 0.135 0.000 0.735 159 N CB -1.490 37.091 38.487 0.156 0.000 0.924 159 N HN 0.538 nan 8.380 nan 0.000 0.540 160 S N -2.949 112.771 115.700 0.034 0.000 3.533 160 S HA -0.163 4.347 4.470 0.067 0.000 0.347 160 S C 1.388 176.003 174.600 0.025 0.000 1.101 160 S CA 1.830 60.037 58.200 0.011 0.000 1.009 160 S CB -1.573 61.632 63.200 0.009 0.000 0.916 160 S HN 1.588 nan 8.310 nan 0.000 0.496 161 G N -0.899 107.930 108.800 0.049 0.000 2.194 161 G HA2 -0.304 3.696 3.960 0.067 0.000 0.236 161 G HA3 -0.304 3.696 3.960 0.067 0.000 0.236 161 G C 0.782 175.713 174.900 0.052 0.000 0.987 161 G CA 0.572 45.700 45.100 0.047 0.000 0.635 161 G HN 0.790 nan 8.290 nan 0.000 0.520 162 S N -0.792 114.943 115.700 0.059 0.000 2.461 162 S HA 0.234 4.744 4.470 0.067 0.000 0.228 162 S C 0.679 175.311 174.600 0.053 0.000 1.005 162 S CA 0.899 59.129 58.200 0.050 0.000 0.942 162 S CB 0.104 63.337 63.200 0.054 0.000 0.776 162 S HN 0.572 nan 8.310 nan 0.000 0.514 163 L N 2.244 123.518 121.223 0.085 0.000 2.277 163 L HA 0.462 4.842 4.340 0.067 0.000 0.284 163 L C 0.587 177.489 176.870 0.054 0.000 1.028 163 L CA -0.070 54.809 54.840 0.064 0.000 0.835 163 L CB 0.832 42.955 42.059 0.108 0.000 1.215 163 L HN 0.055 nan 8.230 nan 0.000 0.425 164 S N 0.473 116.175 115.700 0.003 0.000 2.679 164 S HA 0.192 4.702 4.470 0.067 0.000 0.258 164 S C 0.396 174.957 174.600 -0.065 0.000 1.068 164 S CA 0.222 58.416 58.200 -0.010 0.000 1.115 164 S CB -0.063 63.139 63.200 0.004 0.000 1.078 164 S HN 0.580 nan 8.310 nan 0.000 0.603 165 S N 0.935 116.590 115.700 -0.075 0.000 2.586 165 S HA 0.646 5.156 4.470 0.067 0.000 0.274 165 S C 1.091 175.601 174.600 -0.149 0.000 1.281 165 S CA 0.075 58.216 58.200 -0.098 0.000 1.035 165 S CB 0.618 63.777 63.200 -0.070 0.000 0.962 165 S HN 1.634 nan 8.310 nan 0.000 0.512 166 G N 0.537 109.225 108.800 -0.187 0.000 2.182 166 G HA2 -0.184 3.816 3.960 0.067 0.000 0.248 166 G HA3 -0.184 3.816 3.960 0.067 0.000 0.248 166 G C -0.188 174.497 174.900 -0.358 0.000 1.042 166 G CA -0.025 44.937 45.100 -0.230 0.000 0.775 166 G HN 1.061 nan 8.290 nan 0.000 0.501 167 V N 0.826 120.489 119.914 -0.419 0.000 2.427 167 V HA 0.663 4.823 4.120 0.067 0.000 0.286 167 V C 0.056 175.820 176.094 -0.550 0.000 1.034 167 V CA -0.675 61.397 62.300 -0.381 0.000 0.893 167 V CB 1.460 33.181 31.823 -0.171 0.000 0.982 167 V HN 0.441 nan 8.190 nan 0.000 0.452 168 H N 1.261 120.246 119.070 -0.142 0.000 2.609 168 H HA 0.597 5.191 4.556 0.062 0.000 0.344 168 H C -0.368 174.739 175.328 -0.368 0.000 1.040 168 H CA -0.429 55.431 56.048 -0.314 0.000 1.216 168 H CB 1.754 31.208 29.762 -0.513 0.000 1.529 168 H HN 0.553 nan 8.280 nan 0.000 0.519 169 T N 4.197 118.592 114.554 -0.265 0.000 2.791 169 T HA 0.332 4.722 4.350 0.067 0.000 0.288 169 T C -0.326 174.206 174.700 -0.281 0.000 0.999 169 T CA -0.638 61.387 62.100 -0.126 0.000 0.952 169 T CB 0.094 68.964 68.868 0.003 0.000 0.938 169 T HN 0.241 nan 8.240 nan 0.000 0.444 170 F N 3.958 123.982 119.950 0.123 0.000 2.380 170 F HA 0.424 4.989 4.527 0.063 0.000 0.325 170 F C -1.473 174.382 175.800 0.092 0.000 1.136 170 F CA -2.266 55.793 58.000 0.098 0.000 1.171 170 F CB 0.067 39.120 39.000 0.088 0.000 1.230 170 F HN 0.328 nan 8.300 nan 0.000 0.554 171 P HA 0.187 nan 4.420 nan 0.000 0.269 171 P C -0.995 176.427 177.300 0.204 0.000 1.215 171 P CA -0.420 62.785 63.100 0.176 0.000 0.780 171 P CB 0.448 32.235 31.700 0.144 0.000 0.898 172 A N 2.116 125.043 122.820 0.180 0.000 2.322 172 A HA 0.531 4.891 4.320 0.067 0.000 0.269 172 A C 0.241 177.955 177.584 0.217 0.000 1.094 172 A CA -0.377 51.787 52.037 0.212 0.000 0.807 172 A CB 0.164 19.282 19.000 0.197 0.000 1.047 172 A HN 0.482 nan 8.150 nan 0.000 0.487 173 V N 0.042 120.075 119.914 0.199 0.000 2.919 173 V HA 0.757 4.917 4.120 0.067 0.000 0.316 173 V C -0.455 175.708 176.094 0.115 0.000 1.077 173 V CA -0.976 61.413 62.300 0.147 0.000 0.977 173 V CB 1.546 33.418 31.823 0.081 0.000 1.039 173 V HN 0.880 nan 8.190 nan 0.000 0.441 174 L N 2.725 123.962 121.223 0.024 0.000 2.272 174 L HA 0.517 4.897 4.340 0.067 0.000 0.284 174 L C 0.040 176.838 176.870 -0.120 0.000 1.045 174 L CA 0.366 55.108 54.840 -0.164 0.000 0.842 174 L CB 0.604 42.542 42.059 -0.201 0.000 1.224 174 L HN 0.869 nan 8.230 nan 0.000 0.430 175 Q N 3.287 123.014 119.800 -0.122 0.000 2.431 175 Q HA 0.382 4.762 4.340 0.067 0.000 0.249 175 Q C 0.109 176.049 176.000 -0.100 0.000 1.025 175 Q CA -0.352 55.403 55.803 -0.081 0.000 0.835 175 Q CB 1.074 29.784 28.738 -0.047 0.000 1.207 175 Q HN 0.791 nan 8.270 nan 0.000 0.490 176 S N 3.494 119.139 115.700 -0.092 0.000 3.783 176 S HA -0.177 4.333 4.470 0.067 0.000 0.360 176 S C -0.103 174.423 174.600 -0.123 0.000 1.006 176 S CA 0.860 59.007 58.200 -0.089 0.000 1.115 176 S CB -1.085 62.077 63.200 -0.064 0.000 0.893 176 S HN 1.047 nan 8.310 nan 0.000 0.475 177 D N -1.969 118.332 120.400 -0.165 0.000 2.911 177 D HA -0.187 4.493 4.640 0.067 0.000 0.199 177 D C -0.005 176.135 176.300 -0.267 0.000 1.041 177 D CA 1.729 55.599 54.000 -0.216 0.000 1.013 177 D CB -0.918 39.766 40.800 -0.194 0.000 1.093 177 D HN 0.594 nan 8.370 nan 0.000 0.431 178 L N -0.498 120.574 121.223 -0.252 0.000 2.327 178 L HA 0.524 4.904 4.340 0.067 0.000 0.258 178 L C -0.139 176.499 176.870 -0.386 0.000 1.024 178 L CA -1.092 53.606 54.840 -0.237 0.000 0.825 178 L CB 1.211 43.211 42.059 -0.099 0.000 1.386 178 L HN -0.236 nan 8.230 nan 0.000 0.417 179 Y N -0.462 119.647 120.300 -0.319 0.000 2.335 179 Y HA 0.555 5.149 4.550 0.073 0.000 0.323 179 Y C 0.333 175.934 175.900 -0.498 0.000 1.224 179 Y CA -0.266 57.534 58.100 -0.500 0.000 1.241 179 Y CB 1.821 39.788 38.460 -0.821 0.000 1.235 179 Y HN 0.382 nan 8.280 nan 0.000 0.492 180 T N 4.398 118.945 114.554 -0.012 0.000 2.916 180 T HA 0.692 5.082 4.350 0.067 0.000 0.305 180 T C -1.375 173.462 174.700 0.228 0.000 1.119 180 T CA -0.803 61.371 62.100 0.122 0.000 1.008 180 T CB 1.263 70.184 68.868 0.089 0.000 1.129 180 T HN 0.644 nan 8.240 nan 0.000 0.480 181 L N -0.505 120.894 121.223 0.293 0.000 2.671 181 L HA 0.926 5.306 4.340 0.067 0.000 0.259 181 L C -1.624 175.393 176.870 0.246 0.000 1.021 181 L CA -0.680 54.323 54.840 0.271 0.000 0.871 181 L CB 2.096 44.339 42.059 0.307 0.000 1.472 181 L HN 0.614 nan 8.230 nan 0.000 0.410 182 S N 0.639 116.509 115.700 0.283 0.000 2.568 182 S HA 0.782 5.292 4.470 0.067 0.000 0.293 182 S C -1.054 173.816 174.600 0.451 0.000 1.089 182 S CA -0.471 57.910 58.200 0.301 0.000 0.945 182 S CB 1.953 65.271 63.200 0.198 0.000 1.077 182 S HN 0.770 nan 8.310 nan 0.000 0.485 183 S N 1.307 117.256 115.700 0.415 0.000 2.541 183 S HA 0.809 5.319 4.470 0.067 0.000 0.280 183 S C -0.959 173.968 174.600 0.546 0.000 1.112 183 S CA -0.484 57.991 58.200 0.458 0.000 0.925 183 S CB 1.204 64.631 63.200 0.379 0.000 1.067 183 S HN 0.876 nan 8.310 nan 0.000 0.479 184 S N 2.192 118.146 115.700 0.424 0.000 2.632 184 S HA 0.890 5.400 4.470 0.067 0.000 0.289 184 S C -1.198 173.306 174.600 -0.160 0.000 1.115 184 S CA -0.728 57.589 58.200 0.195 0.000 0.889 184 S CB 1.492 64.833 63.200 0.236 0.000 1.116 184 S HN 1.256 nan 8.310 nan 0.000 0.486 185 V N 0.911 120.533 119.914 -0.488 0.000 2.932 185 V HA 0.743 4.903 4.120 0.067 0.000 0.307 185 V C -1.314 174.541 176.094 -0.398 0.000 1.147 185 V CA -0.171 61.754 62.300 -0.625 0.000 0.951 185 V CB 2.371 33.461 31.823 -1.222 0.000 1.031 185 V HN 1.174 nan 8.190 nan 0.000 0.426 186 T N 5.497 119.895 114.554 -0.259 0.000 2.792 186 T HA 0.723 5.113 4.350 0.067 0.000 0.280 186 T C -0.554 174.052 174.700 -0.156 0.000 0.990 186 T CA -0.346 61.654 62.100 -0.167 0.000 0.960 186 T CB 1.348 70.172 68.868 -0.073 0.000 0.939 186 T HN 1.103 nan 8.240 nan 0.000 0.439 187 V N 0.892 120.728 119.914 -0.131 0.000 3.102 187 V HA 0.833 4.993 4.120 0.067 0.000 0.312 187 V C -3.061 173.021 176.094 -0.020 0.000 1.135 187 V CA -3.458 58.796 62.300 -0.077 0.000 1.022 187 V CB 1.721 33.499 31.823 -0.075 0.000 1.056 187 V HN 0.490 nan 8.190 nan 0.000 0.436 188 P HA 0.211 nan 4.420 nan 0.000 0.271 188 P C 0.944 178.282 177.300 0.064 0.000 1.216 188 P CA 0.258 63.374 63.100 0.027 0.000 0.771 188 P CB 1.195 32.909 31.700 0.024 0.000 0.864 189 S N 2.427 118.168 115.700 0.068 0.000 2.407 189 S HA -0.181 4.329 4.470 0.067 0.000 0.235 189 S C 1.630 176.288 174.600 0.097 0.000 1.036 189 S CA 2.114 60.373 58.200 0.098 0.000 1.013 189 S CB -0.726 62.515 63.200 0.068 0.000 0.820 189 S HN 0.646 nan 8.310 nan 0.000 0.476 190 S N -0.724 115.017 115.700 0.068 0.000 2.562 190 S HA 0.037 4.547 4.470 0.067 0.000 0.221 190 S C 1.506 176.144 174.600 0.063 0.000 0.975 190 S CA 0.764 58.995 58.200 0.052 0.000 0.918 190 S CB -0.330 62.890 63.200 0.034 0.000 0.772 190 S HN 0.532 nan 8.310 nan 0.000 0.531 191 T N -0.140 114.474 114.554 0.101 0.000 2.894 191 T HA 0.101 4.491 4.350 0.067 0.000 0.258 191 T C -0.058 174.755 174.700 0.188 0.000 1.043 191 T CA 0.469 62.643 62.100 0.123 0.000 1.141 191 T CB -0.147 68.803 68.868 0.138 0.000 0.873 191 T HN 0.668 nan 8.240 nan 0.000 0.449 192 W N 3.105 124.409 121.300 0.006 0.000 2.785 192 W HA 0.460 5.161 4.660 0.070 0.000 0.333 192 W C -2.429 174.098 176.519 0.013 0.000 1.062 192 W CA -2.177 55.176 57.345 0.014 0.000 1.233 192 W CB 1.749 31.216 29.460 0.012 0.000 1.413 192 W HN -0.201 nan 8.180 nan 0.000 0.489 193 P HA 0.060 nan 4.420 nan 0.000 0.256 193 P C 0.632 177.678 177.300 -0.423 0.000 1.384 193 P CA 0.359 62.813 63.100 -1.076 0.000 0.879 193 P CB 0.572 31.482 31.700 -1.316 0.000 1.403 194 S N -0.288 115.298 115.700 -0.190 0.000 2.359 194 S HA -0.098 4.412 4.470 0.067 0.000 0.224 194 S C 1.262 175.835 174.600 -0.045 0.000 1.035 194 S CA 1.700 59.844 58.200 -0.093 0.000 1.018 194 S CB -0.655 62.524 63.200 -0.034 0.000 0.876 194 S HN 0.556 nan 8.310 nan 0.000 0.448 195 E N 1.289 121.498 120.200 0.015 0.000 2.232 195 E HA 0.560 4.950 4.350 0.067 0.000 0.265 195 E C -0.359 176.319 176.600 0.130 0.000 1.001 195 E CA -0.732 55.708 56.400 0.067 0.000 0.870 195 E CB 0.274 30.026 29.700 0.086 0.000 1.175 195 E HN 0.191 nan 8.360 nan 0.000 0.407 196 T N 0.705 115.339 114.554 0.133 0.000 2.869 196 T HA 0.492 4.882 4.350 0.067 0.000 0.295 196 T C -0.407 174.434 174.700 0.235 0.000 0.987 196 T CA -0.252 61.958 62.100 0.183 0.000 1.109 196 T CB 0.715 69.653 68.868 0.117 0.000 0.932 196 T HN 0.405 nan 8.240 nan 0.000 0.518 197 V N 3.723 123.821 119.914 0.307 0.000 2.525 197 V HA 0.502 4.662 4.120 0.067 0.000 0.299 197 V C -0.099 176.178 176.094 0.304 0.000 1.034 197 V CA -0.715 61.770 62.300 0.307 0.000 0.863 197 V CB 2.136 34.115 31.823 0.260 0.000 0.999 197 V HN 0.998 nan 8.190 nan 0.000 0.423 198 T N 3.481 118.189 114.554 0.256 0.000 2.861 198 T HA 0.433 4.823 4.350 0.067 0.000 0.287 198 T C -0.239 174.402 174.700 -0.098 0.000 1.003 198 T CA -0.465 61.697 62.100 0.102 0.000 0.977 198 T CB 1.360 70.256 68.868 0.047 0.000 0.996 198 T HN 0.920 nan 8.240 nan 0.000 0.448 199 c N 2.564 120.921 118.600 -0.404 0.000 2.350 199 c HA 0.765 5.375 4.570 0.067 0.000 0.348 199 c C -0.108 173.701 174.090 -0.469 0.000 1.260 199 c CA -1.247 54.526 56.329 -0.927 0.000 1.966 199 c CB -0.926 40.840 42.510 -1.241 0.000 2.380 199 c HN 0.888 nan 8.230 nan 0.000 0.535 200 N N 1.437 119.877 118.700 -0.435 0.000 2.443 200 N HA 0.569 5.349 4.740 0.067 0.000 0.269 200 N C -1.134 174.231 175.510 -0.242 0.000 0.985 200 N CA -0.475 52.426 53.050 -0.249 0.000 0.921 200 N CB 1.756 40.146 38.487 -0.161 0.000 1.195 200 N HN 0.624 nan 8.380 nan 0.000 0.492 201 V N 1.201 120.995 119.914 -0.200 0.000 2.370 201 V HA 0.781 4.941 4.120 0.067 0.000 0.283 201 V C -0.103 175.912 176.094 -0.131 0.000 1.023 201 V CA -0.796 61.396 62.300 -0.181 0.000 0.857 201 V CB 1.117 32.827 31.823 -0.189 0.000 0.985 201 V HN 0.791 nan 8.190 nan 0.000 0.443 202 A N 3.323 126.075 122.820 -0.114 0.000 2.330 202 A HA 0.739 5.099 4.320 0.067 0.000 0.327 202 A C -0.895 176.660 177.584 -0.048 0.000 1.155 202 A CA -0.468 51.525 52.037 -0.074 0.000 0.803 202 A CB 0.695 19.651 19.000 -0.073 0.000 1.208 202 A HN 0.967 nan 8.150 nan 0.000 0.477 203 H N 4.171 123.156 119.070 -0.143 0.000 2.786 203 H HA 0.441 5.035 4.556 0.063 0.000 0.284 203 H C -2.224 173.048 175.328 -0.093 0.000 1.104 203 H CA -2.102 53.856 56.048 -0.151 0.000 1.339 203 H CB 1.506 31.184 29.762 -0.140 0.000 1.427 203 H HN 0.330 nan 8.280 nan 0.000 0.497 204 P HA -0.096 nan 4.420 nan 0.000 0.217 204 P C 1.229 178.335 177.300 -0.323 0.000 1.151 204 P CA 1.424 64.379 63.100 -0.241 0.000 0.828 204 P CB 0.214 31.811 31.700 -0.172 0.000 0.788 205 A N 0.513 123.000 122.820 -0.555 0.000 2.019 205 A HA -0.116 4.244 4.320 0.067 0.000 0.219 205 A C 2.148 179.598 177.584 -0.223 0.000 1.164 205 A CA 2.080 53.897 52.037 -0.365 0.000 0.644 205 A CB -1.226 17.569 19.000 -0.342 0.000 0.805 205 A HN 0.388 nan 8.150 nan 0.000 0.449 206 S N -2.601 112.966 115.700 -0.221 0.000 2.539 206 S HA 0.293 4.803 4.470 0.067 0.000 0.221 206 S C 0.527 175.129 174.600 0.004 0.000 0.987 206 S CA 0.667 58.876 58.200 0.015 0.000 0.929 206 S CB -0.227 63.109 63.200 0.227 0.000 0.832 206 S HN 0.606 nan 8.310 nan 0.000 0.492 207 S N 0.933 116.603 115.700 -0.050 0.000 3.628 207 S HA -0.125 4.385 4.470 0.067 0.000 0.373 207 S C -0.049 174.550 174.600 -0.002 0.000 0.968 207 S CA 0.915 59.096 58.200 -0.032 0.000 1.215 207 S CB -1.849 61.336 63.200 -0.025 0.000 0.912 207 S HN 0.794 nan 8.310 nan 0.000 0.495 208 T N 1.131 115.698 114.554 0.022 0.000 2.908 208 T HA 0.770 5.160 4.350 0.067 0.000 0.290 208 T C -0.322 174.382 174.700 0.006 0.000 1.034 208 T CA 0.165 62.282 62.100 0.028 0.000 1.010 208 T CB 1.601 70.515 68.868 0.076 0.000 1.068 208 T HN 0.637 nan 8.240 nan 0.000 0.481 209 K N 1.529 121.918 120.400 -0.017 0.000 2.501 209 K HA 0.780 5.140 4.320 0.067 0.000 0.252 209 K C -1.488 175.080 176.600 -0.054 0.000 0.934 209 K CA -0.666 55.596 56.287 -0.041 0.000 0.797 209 K CB 1.510 33.984 32.500 -0.043 0.000 1.270 209 K HN 0.575 nan 8.250 nan 0.000 0.431 210 V N 2.571 122.438 119.914 -0.080 0.000 2.588 210 V HA 0.523 4.683 4.120 0.067 0.000 0.304 210 V C -1.060 174.972 176.094 -0.103 0.000 1.042 210 V CA -1.070 61.177 62.300 -0.089 0.000 0.877 210 V CB 1.966 33.723 31.823 -0.110 0.000 0.996 210 V HN 0.932 nan 8.190 nan 0.000 0.425 211 D N 3.511 123.859 120.400 -0.086 0.000 2.425 211 D HA 0.425 5.105 4.640 0.067 0.000 0.240 211 D C -0.585 175.671 176.300 -0.074 0.000 1.080 211 D CA -0.583 53.363 54.000 -0.090 0.000 0.836 211 D CB 2.708 43.472 40.800 -0.060 0.000 1.125 211 D HN 0.354 nan 8.370 nan 0.000 0.525 212 K N 1.910 122.253 120.400 -0.096 0.000 2.358 212 K HA 0.184 4.544 4.320 0.067 0.000 0.260 212 K C -0.449 176.150 176.600 -0.001 0.000 0.956 212 K CA -0.706 55.551 56.287 -0.049 0.000 0.834 212 K CB 1.080 33.542 32.500 -0.064 0.000 1.102 212 K HN -0.039 nan 8.250 nan 0.000 0.431 213 K N 4.879 125.308 120.400 0.049 0.000 2.339 213 K HA 0.220 4.580 4.320 0.067 0.000 0.286 213 K C -0.379 176.319 176.600 0.163 0.000 1.050 213 K CA -0.466 55.886 56.287 0.109 0.000 0.956 213 K CB 0.499 33.058 32.500 0.098 0.000 0.990 213 K HN 0.587 nan 8.250 nan 0.000 0.475 214 I N 5.682 126.399 120.570 0.246 0.000 2.297 214 I HA 0.140 4.350 4.170 0.067 0.000 0.291 214 I C 0.387 176.799 176.117 0.491 0.000 1.033 214 I CA -0.888 60.593 61.300 0.302 0.000 1.253 214 I CB 0.559 38.702 38.000 0.238 0.000 1.396 214 I HN 0.164 nan 8.210 nan 0.000 0.476 215 V N 5.472 125.622 119.914 0.393 0.000 2.715 215 V HA 0.722 4.882 4.120 0.067 0.000 0.310 215 V C -2.317 174.020 176.094 0.405 0.000 1.054 215 V CA -1.957 60.550 62.300 0.344 0.000 0.928 215 V CB 1.253 33.169 31.823 0.155 0.000 1.007 215 V HN 0.492 nan 8.190 nan 0.000 0.437 216 P HA 0.000 nan 4.420 nan 0.000 0.216 216 P CA 0.000 63.224 63.100 0.207 0.000 0.800 216 P CB 0.000 31.636 31.700 -0.107 0.000 0.726