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 3cfe_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQESGPG LVKPSQSLSL TcTVTGYSIT SDYANWLRQL PGNKLEWMGY DATA SEQUENCE ISYSGRIRYN PSLKRRISIT RDTSKNQFFL QVTTEDTATY YcARSDYGNG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGCGD XXTTGSSVTS GcLVKGYFPE DATA SEQUENCE SVTVXTWXXX XNSGSLSSSX VHTFPALLQS XXGLYTMSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcSV AHPASSTTVD KKLXXEP 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 0.000 176.487 176.600 -0.188 0.000 1.382 1 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 1 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 2 V N 1.724 121.395 119.914 -0.405 0.000 2.572 2 V HA 0.227 4.348 4.120 0.001 0.000 0.291 2 V C 0.102 175.908 176.094 -0.479 0.000 1.039 2 V CA 0.460 62.446 62.300 -0.524 0.000 1.055 2 V CB 1.006 32.228 31.823 -1.002 0.000 0.969 2 V HN 0.328 nan 8.190 nan 0.000 0.482 3 Q N 3.653 123.309 119.800 -0.241 0.000 2.359 3 Q HA 0.678 5.019 4.340 0.001 0.000 0.274 3 Q C -1.843 174.120 176.000 -0.061 0.000 1.074 3 Q CA -0.832 54.896 55.803 -0.124 0.000 0.810 3 Q CB 2.601 31.302 28.738 -0.062 0.000 1.342 3 Q HN 0.530 nan 8.270 nan 0.000 0.427 4 L N 2.313 123.529 121.223 -0.012 0.000 2.365 4 L HA 0.492 4.833 4.340 0.001 0.000 0.273 4 L C -0.829 176.054 176.870 0.023 0.000 1.000 4 L CA -0.371 54.473 54.840 0.007 0.000 0.819 4 L CB 1.883 43.957 42.059 0.024 0.000 1.284 4 L HN 0.548 nan 8.230 nan 0.000 0.418 5 Q N 2.240 122.042 119.800 0.003 0.000 2.289 5 Q HA 0.579 4.920 4.340 0.001 0.000 0.270 5 Q C -1.522 174.487 176.000 0.014 0.000 1.038 5 Q CA -0.871 54.945 55.803 0.023 0.000 0.812 5 Q CB 2.834 31.589 28.738 0.027 0.000 1.300 5 Q HN 0.605 nan 8.270 nan 0.000 0.427 6 E N 2.031 122.264 120.200 0.054 0.000 2.250 6 E HA 0.657 5.008 4.350 0.001 0.000 0.269 6 E C -0.790 175.859 176.600 0.082 0.000 1.018 6 E CA -0.629 55.840 56.400 0.115 0.000 0.873 6 E CB 1.899 31.760 29.700 0.269 0.000 1.134 6 E HN 0.770 nan 8.360 nan 0.000 0.403 7 S N -0.563 115.184 115.700 0.077 0.000 2.587 7 S HA 0.825 5.295 4.470 0.001 0.000 0.269 7 S C -0.204 174.394 174.600 -0.004 0.000 1.154 7 S CA -0.237 57.978 58.200 0.026 0.000 0.824 7 S CB 1.600 64.813 63.200 0.021 0.000 1.118 7 S HN 1.266 nan 8.310 nan 0.000 0.462 8 G N 0.332 109.110 108.800 -0.037 0.000 2.369 8 G HA2 0.461 4.421 3.960 0.001 0.000 0.293 8 G HA3 0.461 4.421 3.960 0.001 0.000 0.293 8 G C -3.598 171.250 174.900 -0.086 0.000 1.301 8 G CA -0.700 44.356 45.100 -0.073 0.000 0.913 8 G HN 0.783 nan 8.290 nan 0.000 0.540 9 P HA 0.383 nan 4.420 nan 0.000 0.276 9 P C 0.972 178.212 177.300 -0.100 0.000 1.235 9 P CA 0.498 63.542 63.100 -0.092 0.000 0.772 9 P CB 1.208 32.855 31.700 -0.090 0.000 0.871 10 G N 1.800 110.548 108.800 -0.085 0.000 2.712 10 G HA2 0.138 4.099 3.960 0.001 0.000 0.212 10 G HA3 0.138 4.099 3.960 0.001 0.000 0.212 10 G C -0.126 174.729 174.900 -0.074 0.000 1.142 10 G CA 0.354 45.405 45.100 -0.082 0.000 0.789 10 G HN 0.442 nan 8.290 nan 0.000 0.535 11 L N 0.504 121.689 121.223 -0.063 0.000 2.410 11 L HA 0.772 5.112 4.340 0.001 0.000 0.270 11 L C -1.323 175.539 176.870 -0.014 0.000 0.983 11 L CA -1.160 53.663 54.840 -0.028 0.000 0.822 11 L CB 2.503 44.553 42.059 -0.015 0.000 1.285 11 L HN -0.160 nan 8.230 nan 0.000 0.409 12 V N 4.332 124.250 119.914 0.007 0.000 2.851 12 V HA 0.455 4.575 4.120 0.001 0.000 0.307 12 V C -0.575 175.530 176.094 0.018 0.000 1.129 12 V CA -0.967 61.328 62.300 -0.009 0.000 0.932 12 V CB 2.343 34.136 31.823 -0.050 0.000 1.024 12 V HN 0.691 nan 8.190 nan 0.000 0.426 13 K N 4.544 124.951 120.400 0.011 0.000 2.249 13 K HA 0.420 4.741 4.320 0.001 0.000 0.280 13 K C -2.592 174.011 176.600 0.005 0.000 1.033 13 K CA -1.546 54.752 56.287 0.018 0.000 0.946 13 K CB 0.902 33.409 32.500 0.012 0.000 1.005 13 K HN 0.342 nan 8.250 nan 0.000 0.469 14 P HA -0.158 nan 4.420 nan 0.000 0.264 14 P C 0.306 177.603 177.300 -0.006 0.000 1.179 14 P CA 0.767 63.869 63.100 0.004 0.000 0.763 14 P CB 0.735 32.439 31.700 0.007 0.000 0.806 15 S N -0.004 115.689 115.700 -0.012 0.000 2.319 15 S HA -0.194 4.277 4.470 0.001 0.000 0.253 15 S C 0.368 174.953 174.600 -0.026 0.000 1.235 15 S CA 1.109 59.299 58.200 -0.017 0.000 1.388 15 S CB -1.674 61.517 63.200 -0.014 0.000 1.723 15 S HN 0.637 nan 8.310 nan 0.000 0.611 16 Q N 1.518 121.301 119.800 -0.029 0.000 2.237 16 Q HA 0.586 4.927 4.340 0.001 0.000 0.219 16 Q C 0.396 176.362 176.000 -0.056 0.000 0.999 16 Q CA 0.124 55.903 55.803 -0.040 0.000 0.959 16 Q CB 1.116 29.831 28.738 -0.039 0.000 1.173 16 Q HN 0.621 nan 8.270 nan 0.000 0.527 17 S N -0.040 115.618 115.700 -0.070 0.000 2.654 17 S HA 0.620 5.090 4.470 0.001 0.000 0.283 17 S C -0.691 173.837 174.600 -0.119 0.000 1.180 17 S CA -0.956 57.188 58.200 -0.093 0.000 1.021 17 S CB 0.844 63.988 63.200 -0.094 0.000 1.018 17 S HN 0.560 nan 8.310 nan 0.000 0.532 18 L N 1.390 122.516 121.223 -0.161 0.000 2.333 18 L HA 0.648 4.988 4.340 0.001 0.000 0.280 18 L C -0.917 175.796 176.870 -0.262 0.000 1.004 18 L CA -0.210 54.496 54.840 -0.223 0.000 0.820 18 L CB 1.808 43.692 42.059 -0.292 0.000 1.247 18 L HN 0.779 nan 8.230 nan 0.000 0.416 19 S N 5.539 121.092 115.700 -0.246 0.000 2.478 19 S HA 0.716 5.187 4.470 0.001 0.000 0.312 19 S C -0.645 173.799 174.600 -0.261 0.000 1.094 19 S CA -0.478 57.580 58.200 -0.237 0.000 1.081 19 S CB 1.407 64.504 63.200 -0.171 0.000 1.007 19 S HN 0.505 nan 8.310 nan 0.000 0.475 20 L N 2.020 123.048 121.223 -0.326 0.000 2.333 20 L HA 0.684 5.024 4.340 0.001 0.000 0.263 20 L C -0.421 176.418 176.870 -0.051 0.000 1.014 20 L CA -0.700 53.974 54.840 -0.277 0.000 0.820 20 L CB 2.593 44.338 42.059 -0.523 0.000 1.352 20 L HN 0.479 nan 8.230 nan 0.000 0.421 21 T N -0.105 114.511 114.554 0.104 0.000 2.848 21 T HA 0.296 4.646 4.350 0.001 0.000 0.285 21 T C -1.088 173.702 174.700 0.150 0.000 0.995 21 T CA -0.363 61.867 62.100 0.216 0.000 0.970 21 T CB 1.637 70.654 68.868 0.249 0.000 0.976 21 T HN 0.562 nan 8.240 nan 0.000 0.441 22 c N 3.208 121.758 118.600 -0.082 0.000 2.341 22 c HA 0.733 5.304 4.570 0.001 0.000 0.338 22 c C 0.242 174.143 174.090 -0.315 0.000 1.257 22 c CA -0.099 56.011 56.329 -0.365 0.000 1.883 22 c CB -0.209 41.604 42.510 -1.163 0.000 2.334 22 c HN 0.928 nan 8.230 nan 0.000 0.524 23 T N 5.469 119.942 114.554 -0.135 0.000 2.809 23 T HA 0.419 4.770 4.350 0.001 0.000 0.296 23 T C -0.298 174.392 174.700 -0.018 0.000 1.015 23 T CA -0.217 61.848 62.100 -0.057 0.000 0.954 23 T CB 0.999 69.856 68.868 -0.018 0.000 0.950 23 T HN 0.578 nan 8.240 nan 0.000 0.450 24 V N 4.373 124.302 119.914 0.024 0.000 2.644 24 V HA 0.750 4.871 4.120 0.001 0.000 0.295 24 V C 0.629 176.734 176.094 0.019 0.000 1.053 24 V CA -0.581 61.744 62.300 0.041 0.000 0.987 24 V CB 1.566 33.444 31.823 0.091 0.000 1.006 24 V HN 1.079 nan 8.190 nan 0.000 0.472 25 T N -0.356 114.198 114.554 -0.001 0.000 2.916 25 T HA 0.662 5.012 4.350 0.001 0.000 0.305 25 T C 0.468 175.158 174.700 -0.017 0.000 1.119 25 T CA 0.072 62.168 62.100 -0.006 0.000 1.008 25 T CB 1.733 70.593 68.868 -0.013 0.000 1.129 25 T HN 1.756 nan 8.240 nan 0.000 0.480 26 G N 0.110 108.908 108.800 -0.004 0.000 2.175 26 G HA2 -0.170 3.791 3.960 0.001 0.000 0.244 26 G HA3 -0.170 3.791 3.960 0.001 0.000 0.244 26 G C -0.268 174.683 174.900 0.085 0.000 0.982 26 G CA 0.361 45.463 45.100 0.003 0.000 0.641 26 G HN 1.430 nan 8.290 nan 0.000 0.527 27 Y N 0.124 120.376 120.300 -0.079 0.000 2.337 27 Y HA 0.500 5.051 4.550 0.001 0.000 0.318 27 Y C -0.179 175.697 175.900 -0.041 0.000 1.258 27 Y CA -0.280 57.780 58.100 -0.066 0.000 1.132 27 Y CB 1.161 39.554 38.460 -0.112 0.000 1.307 27 Y HN 0.606 nan 8.280 nan 0.000 0.428 28 S N 5.512 120.946 115.700 -0.443 0.000 2.548 28 S HA 0.267 4.737 4.470 0.001 0.000 0.277 28 S C 1.189 175.732 174.600 -0.096 0.000 1.315 28 S CA -0.239 57.831 58.200 -0.217 0.000 1.050 28 S CB 0.228 63.287 63.200 -0.235 0.000 0.918 28 S HN 0.747 nan 8.310 nan 0.000 0.497 29 I N 2.246 122.829 120.570 0.022 0.000 3.444 29 I HA 0.120 4.290 4.170 0.001 0.000 0.287 29 I C 1.094 177.255 176.117 0.074 0.000 1.302 29 I CA 0.543 61.886 61.300 0.072 0.000 1.368 29 I CB -0.522 37.495 38.000 0.028 0.000 1.048 29 I HN 0.508 nan 8.210 nan 0.000 0.487 30 T N -0.113 114.466 114.554 0.041 0.000 3.014 30 T HA 0.113 4.463 4.350 0.001 0.000 0.250 30 T C 1.932 176.680 174.700 0.079 0.000 1.060 30 T CA 0.747 62.892 62.100 0.075 0.000 1.040 30 T CB 0.235 69.120 68.868 0.028 0.000 0.971 30 T HN 0.390 nan 8.240 nan 0.000 0.497 31 S N 1.023 116.704 115.700 -0.032 0.000 2.355 31 S HA 0.027 4.498 4.470 0.001 0.000 0.222 31 S C 0.651 175.144 174.600 -0.179 0.000 1.031 31 S CA 0.840 58.970 58.200 -0.117 0.000 0.993 31 S CB 0.056 63.082 63.200 -0.289 0.000 0.859 31 S HN 0.511 nan 8.310 nan 0.000 0.453 32 D N -2.632 117.761 120.400 -0.012 0.000 2.798 32 D HA 0.382 5.022 4.640 0.001 0.000 0.265 32 D C -1.711 174.700 176.300 0.185 0.000 1.223 32 D CA -0.454 53.370 54.000 -0.292 0.000 0.743 32 D CB 0.389 41.070 40.800 -0.199 0.000 1.276 32 D HN 0.022 nan 8.370 nan 0.000 0.421 33 Y N -2.039 118.266 120.300 0.007 0.000 2.503 33 Y HA 0.079 4.630 4.550 0.001 0.000 0.156 33 Y C 0.058 175.946 175.900 -0.019 0.000 1.697 33 Y CA 0.410 58.525 58.100 0.025 0.000 1.422 33 Y CB -1.246 37.172 38.460 -0.069 0.000 2.067 33 Y HN 0.567 nan 8.280 nan 0.000 0.255 34 A N 0.709 123.556 122.820 0.045 0.000 2.616 34 A HA 0.971 5.291 4.320 0.001 0.000 0.253 34 A C -0.637 176.811 177.584 -0.226 0.000 1.239 34 A CA -0.279 51.606 52.037 -0.254 0.000 0.914 34 A CB 1.746 20.452 19.000 -0.489 0.000 1.454 34 A HN 0.775 nan 8.150 nan 0.000 0.460 35 N N -2.309 116.244 118.700 -0.245 0.000 4.107 35 N HA 0.123 4.864 4.740 0.001 0.000 0.213 35 N C -2.304 173.159 175.510 -0.080 0.000 1.216 35 N CA -0.206 52.870 53.050 0.044 0.000 0.925 35 N CB 0.620 39.222 38.487 0.193 0.000 1.541 35 N HN 0.664 nan 8.380 nan 0.000 0.524 36 W N 1.667 123.055 121.300 0.147 0.000 2.532 36 W HA 0.677 5.337 4.660 0.001 0.000 0.321 36 W C -0.484 176.034 176.519 -0.003 0.000 1.037 36 W CA -0.461 56.953 57.345 0.115 0.000 1.220 36 W CB 1.132 30.660 29.460 0.114 0.000 1.361 36 W HN 0.295 nan 8.180 nan 0.000 0.468 37 L N 3.229 124.685 121.223 0.389 0.000 2.303 37 L HA 0.744 5.085 4.340 0.001 0.000 0.256 37 L C -0.266 176.789 176.870 0.308 0.000 1.034 37 L CA -1.327 53.694 54.840 0.301 0.000 0.832 37 L CB 1.801 44.061 42.059 0.336 0.000 1.403 37 L HN 0.463 nan 8.230 nan 0.000 0.419 38 R N 0.236 120.836 120.500 0.166 0.000 2.710 38 R HA 0.697 5.038 4.340 0.001 0.000 0.270 38 R C -1.629 174.707 176.300 0.060 0.000 1.021 38 R CA -0.918 55.162 56.100 -0.032 0.000 0.889 38 R CB 1.950 31.893 30.300 -0.596 0.000 1.243 38 R HN 0.630 nan 8.270 nan 0.000 0.464 39 Q N 2.181 122.010 119.800 0.048 0.000 2.309 39 Q HA 0.414 4.754 4.340 0.001 0.000 0.270 39 Q C -1.556 174.457 176.000 0.022 0.000 1.023 39 Q CA -0.734 55.126 55.803 0.096 0.000 0.758 39 Q CB 1.735 30.601 28.738 0.214 0.000 1.247 39 Q HN 0.613 nan 8.270 nan 0.000 0.455 40 L N 4.852 126.088 121.223 0.022 0.000 2.375 40 L HA 0.592 4.933 4.340 0.001 0.000 0.268 40 L C -2.041 174.853 176.870 0.041 0.000 1.058 40 L CA -2.135 52.716 54.840 0.019 0.000 0.803 40 L CB 0.658 42.729 42.059 0.019 0.000 1.212 40 L HN 0.593 nan 8.230 nan 0.000 0.451 41 P HA -0.062 nan 4.420 nan 0.000 0.265 41 P C 0.673 177.999 177.300 0.045 0.000 1.167 41 P CA 1.216 64.346 63.100 0.050 0.000 0.760 41 P CB 0.299 32.031 31.700 0.054 0.000 0.783 42 G N 2.373 111.199 108.800 0.044 0.000 2.143 42 G HA2 -0.354 3.607 3.960 0.001 0.000 0.248 42 G HA3 -0.354 3.607 3.960 0.001 0.000 0.248 42 G C 0.592 175.515 174.900 0.037 0.000 0.991 42 G CA 0.323 45.446 45.100 0.038 0.000 0.689 42 G HN 0.772 nan 8.290 nan 0.000 0.522 43 N N -1.275 117.451 118.700 0.043 0.000 2.741 43 N HA -0.174 4.567 4.740 0.001 0.000 0.251 43 N C 0.158 175.694 175.510 0.044 0.000 1.112 43 N CA 1.339 54.415 53.050 0.044 0.000 0.750 43 N CB -0.341 38.166 38.487 0.033 0.000 1.119 43 N HN 0.647 nan 8.380 nan 0.000 0.561 44 K N 1.235 121.663 120.400 0.047 0.000 2.273 44 K HA 0.206 4.527 4.320 0.001 0.000 0.287 44 K C -0.347 176.291 176.600 0.063 0.000 1.089 44 K CA -0.376 55.941 56.287 0.050 0.000 0.909 44 K CB 0.976 33.503 32.500 0.045 0.000 1.123 44 K HN 0.037 nan 8.250 nan 0.000 0.473 45 L N 3.598 124.865 121.223 0.074 0.000 2.265 45 L HA 0.168 4.509 4.340 0.001 0.000 0.288 45 L C -0.249 176.700 176.870 0.132 0.000 1.058 45 L CA 0.241 55.143 54.840 0.103 0.000 0.809 45 L CB 0.731 42.846 42.059 0.094 0.000 1.179 45 L HN 0.590 nan 8.230 nan 0.000 0.429 46 E N 4.664 124.953 120.200 0.148 0.000 2.218 46 E HA 0.162 4.512 4.350 0.001 0.000 0.263 46 E C -1.647 175.100 176.600 0.246 0.000 0.879 46 E CA -0.828 55.677 56.400 0.175 0.000 0.762 46 E CB 0.805 30.573 29.700 0.112 0.000 1.166 46 E HN 0.603 nan 8.360 nan 0.000 0.415 47 W N 6.315 127.683 121.300 0.112 0.000 2.238 47 W HA 0.205 4.865 4.660 0.001 0.000 0.321 47 W C 0.118 176.725 176.519 0.147 0.000 1.293 47 W CA -0.044 57.381 57.345 0.134 0.000 1.204 47 W CB 0.862 30.390 29.460 0.114 0.000 1.167 47 W HN 0.718 nan 8.180 nan 0.000 0.553 48 M N 4.072 123.337 119.600 -0.559 0.000 2.858 48 M HA 0.389 4.869 4.480 0.001 0.000 0.255 48 M C 0.874 176.554 176.300 -1.034 0.000 1.336 48 M CA 0.898 55.886 55.300 -0.521 0.000 1.220 48 M CB 0.418 32.942 32.600 -0.127 0.000 1.252 48 M HN 0.544 nan 8.290 nan 0.000 0.538 49 G N -0.474 107.484 108.800 -1.404 0.000 2.356 49 G HA2 0.442 4.403 3.960 0.001 0.000 0.294 49 G HA3 0.442 4.403 3.960 0.001 0.000 0.294 49 G C -2.306 172.470 174.900 -0.207 0.000 1.423 49 G CA -0.748 43.771 45.100 -0.968 0.000 0.806 49 G HN 0.202 nan 8.290 nan 0.000 0.527 50 Y N -1.427 118.945 120.300 0.120 0.000 2.677 50 Y HA 0.885 5.436 4.550 0.001 0.000 0.334 50 Y C -1.177 174.731 175.900 0.013 0.000 1.154 50 Y CA -2.631 55.544 58.100 0.126 0.000 1.070 50 Y CB 1.592 40.188 38.460 0.225 0.000 1.294 50 Y HN 0.791 nan 8.280 nan 0.000 0.475 51 I N 2.486 123.214 120.570 0.264 0.000 2.512 51 I HA 0.499 4.669 4.170 0.001 0.000 0.287 51 I C -0.273 175.736 176.117 -0.180 0.000 1.069 51 I CA -0.469 60.879 61.300 0.080 0.000 1.056 51 I CB 1.589 39.609 38.000 0.034 0.000 1.229 51 I HN 0.968 nan 8.210 nan 0.000 0.429 52 S N 5.412 120.915 115.700 -0.328 0.000 2.617 52 S HA 0.057 4.528 4.470 0.001 0.000 0.259 52 S C 1.134 175.465 174.600 -0.449 0.000 1.301 52 S CA 0.292 58.088 58.200 -0.674 0.000 0.984 52 S CB 0.418 62.915 63.200 -1.173 0.000 0.954 52 S HN 0.738 nan 8.310 nan 0.000 0.572 53 Y N -0.174 119.935 120.300 -0.319 0.000 2.403 53 Y HA 0.074 4.625 4.550 0.001 0.000 0.291 53 Y C 1.867 177.687 175.900 -0.133 0.000 1.143 53 Y CA 0.760 58.761 58.100 -0.165 0.000 1.257 53 Y CB -1.006 37.396 38.460 -0.096 0.000 0.984 53 Y HN 0.618 nan 8.280 nan 0.000 0.550 54 S N -1.069 114.046 115.700 -0.975 0.000 2.556 54 S HA 0.460 4.931 4.470 0.001 0.000 0.216 54 S C 1.605 176.016 174.600 -0.315 0.000 0.970 54 S CA 0.006 57.860 58.200 -0.577 0.000 0.912 54 S CB -0.084 62.692 63.200 -0.707 0.000 0.790 54 S HN 1.001 nan 8.310 nan 0.000 0.504 55 G N 1.758 110.387 108.800 -0.284 0.000 2.157 55 G HA2 -0.244 3.716 3.960 0.001 0.000 0.248 55 G HA3 -0.244 3.716 3.960 0.001 0.000 0.248 55 G C 0.071 174.901 174.900 -0.118 0.000 0.979 55 G CA -0.346 44.668 45.100 -0.144 0.000 0.650 55 G HN 0.512 nan 8.290 nan 0.000 0.529 56 R N -0.099 120.292 120.500 -0.181 0.000 2.442 56 R HA 0.541 4.882 4.340 0.001 0.000 0.291 56 R C 0.285 176.605 176.300 0.034 0.000 1.069 56 R CA 0.183 56.241 56.100 -0.070 0.000 1.022 56 R CB 0.608 30.871 30.300 -0.062 0.000 0.976 56 R HN 0.373 nan 8.270 nan 0.000 0.443 57 I N 3.161 123.731 120.570 -0.000 0.000 2.569 57 I HA 0.473 4.644 4.170 0.001 0.000 0.296 57 I C 0.008 175.934 176.117 -0.318 0.000 1.028 57 I CA -0.957 60.268 61.300 -0.126 0.000 1.082 57 I CB 1.757 39.624 38.000 -0.221 0.000 1.264 57 I HN 0.287 nan 8.210 nan 0.000 0.429 58 R N 4.535 124.678 120.500 -0.595 0.000 2.584 58 R HA 0.504 4.845 4.340 0.001 0.000 0.276 58 R C -1.865 174.101 176.300 -0.556 0.000 1.046 58 R CA -0.935 54.823 56.100 -0.570 0.000 0.906 58 R CB 2.143 32.097 30.300 -0.576 0.000 1.215 58 R HN 0.398 nan 8.270 nan 0.000 0.449 59 Y N 0.058 120.324 120.300 -0.056 0.000 2.562 59 Y HA 0.351 4.901 4.550 0.001 0.000 0.343 59 Y C 0.799 176.712 175.900 0.022 0.000 1.025 59 Y CA -1.310 56.715 58.100 -0.125 0.000 1.082 59 Y CB 1.192 39.607 38.460 -0.075 0.000 1.264 59 Y HN 0.386 nan 8.280 nan 0.000 0.478 60 N N 3.241 122.023 118.700 0.138 0.000 2.452 60 N HA 0.090 4.831 4.740 0.001 0.000 0.266 60 N C -2.002 173.606 175.510 0.164 0.000 1.175 60 N CA -1.437 51.757 53.050 0.239 0.000 0.945 60 N CB 1.340 39.932 38.487 0.175 0.000 1.063 60 N HN 0.294 nan 8.380 nan 0.000 0.472 61 P HA -0.182 nan 4.420 nan 0.000 0.216 61 P C 1.375 178.721 177.300 0.077 0.000 1.153 61 P CA 1.582 64.749 63.100 0.111 0.000 0.858 61 P CB -0.031 31.728 31.700 0.098 0.000 0.789 62 S N -0.964 114.782 115.700 0.077 0.000 2.423 62 S HA -0.155 4.316 4.470 0.001 0.000 0.238 62 S C 1.637 176.256 174.600 0.031 0.000 1.028 62 S CA 1.293 59.525 58.200 0.054 0.000 1.000 62 S CB -1.324 61.914 63.200 0.063 0.000 0.797 62 S HN 0.146 nan 8.310 nan 0.000 0.487 63 L N 0.716 121.952 121.223 0.021 0.000 2.858 63 L HA 0.286 4.626 4.340 0.001 0.000 0.251 63 L C 2.055 178.878 176.870 -0.079 0.000 1.149 63 L CA 0.141 54.964 54.840 -0.028 0.000 0.955 63 L CB 0.042 42.075 42.059 -0.043 0.000 1.289 63 L HN 0.448 nan 8.230 nan 0.000 0.542 64 K N 0.182 120.564 120.400 -0.030 0.000 2.439 64 K HA -0.078 4.242 4.320 0.001 0.000 0.197 64 K C 1.674 178.230 176.600 -0.073 0.000 1.041 64 K CA 0.626 56.886 56.287 -0.046 0.000 0.970 64 K CB 0.029 32.586 32.500 0.095 0.000 0.773 64 K HN 0.211 nan 8.250 nan 0.000 0.479 65 R N 0.724 121.192 120.500 -0.052 0.000 2.148 65 R HA 0.028 4.369 4.340 0.001 0.000 0.223 65 R C 1.236 177.486 176.300 -0.083 0.000 1.088 65 R CA 1.187 57.258 56.100 -0.048 0.000 0.985 65 R CB 0.093 30.379 30.300 -0.025 0.000 0.880 65 R HN 0.236 nan 8.270 nan 0.000 0.451 66 R N -0.858 119.569 120.500 -0.121 0.000 2.535 66 R HA 0.328 4.668 4.340 0.001 0.000 0.323 66 R C -0.057 176.126 176.300 -0.194 0.000 0.979 66 R CA -0.100 55.924 56.100 -0.127 0.000 1.120 66 R CB 0.972 31.218 30.300 -0.091 0.000 1.306 66 R HN 0.064 nan 8.270 nan 0.000 0.540 67 I N 0.509 120.883 120.570 -0.327 0.000 2.603 67 I HA 0.410 4.581 4.170 0.001 0.000 0.300 67 I C -1.012 174.746 176.117 -0.599 0.000 1.017 67 I CA -0.770 60.258 61.300 -0.454 0.000 1.098 67 I CB 2.077 39.740 38.000 -0.562 0.000 1.279 67 I HN -0.006 nan 8.210 nan 0.000 0.437 68 S N 7.732 123.232 115.700 -0.333 0.000 2.720 68 S HA 0.549 5.020 4.470 0.001 0.000 0.278 68 S C -1.088 173.583 174.600 0.120 0.000 1.172 68 S CA -0.643 57.508 58.200 -0.082 0.000 1.019 68 S CB 0.740 63.921 63.200 -0.032 0.000 1.049 68 S HN 0.468 nan 8.310 nan 0.000 0.483 69 I N 4.872 125.673 120.570 0.385 0.000 2.336 69 I HA 0.460 4.630 4.170 0.001 0.000 0.292 69 I C 0.593 176.918 176.117 0.347 0.000 0.991 69 I CA -0.321 61.225 61.300 0.410 0.000 1.227 69 I CB 1.986 40.292 38.000 0.511 0.000 1.366 69 I HN 0.793 nan 8.210 nan 0.000 0.466 70 T N 3.640 118.421 114.554 0.378 0.000 2.858 70 T HA 0.748 5.099 4.350 0.001 0.000 0.285 70 T C -0.517 174.434 174.700 0.417 0.000 1.052 70 T CA -1.037 61.274 62.100 0.351 0.000 1.009 70 T CB 2.376 71.436 68.868 0.320 0.000 1.241 70 T HN 0.733 nan 8.240 nan 0.000 0.542 71 R N -0.053 120.655 120.500 0.346 0.000 2.799 71 R HA 0.651 4.992 4.340 0.001 0.000 0.270 71 R C -2.258 174.213 176.300 0.286 0.000 1.010 71 R CA -0.713 55.526 56.100 0.231 0.000 0.916 71 R CB 1.907 32.288 30.300 0.135 0.000 1.228 71 R HN 0.688 nan 8.270 nan 0.000 0.469 72 D N 1.476 121.991 120.400 0.191 0.000 2.402 72 D HA 0.098 4.739 4.640 0.001 0.000 0.252 72 D C 0.394 176.760 176.300 0.111 0.000 1.294 72 D CA -0.326 53.806 54.000 0.220 0.000 0.948 72 D CB 1.872 42.898 40.800 0.377 0.000 1.202 72 D HN 0.658 nan 8.370 nan 0.000 0.561 73 T N -0.056 114.548 114.554 0.085 0.000 3.118 73 T HA -0.040 4.311 4.350 0.001 0.000 0.260 73 T C 1.647 176.375 174.700 0.045 0.000 1.139 73 T CA 0.797 62.929 62.100 0.052 0.000 1.085 73 T CB 0.236 69.128 68.868 0.040 0.000 0.934 73 T HN 0.123 nan 8.240 nan 0.000 0.518 74 S N 1.466 117.202 115.700 0.059 0.000 2.357 74 S HA 0.037 4.507 4.470 0.001 0.000 0.221 74 S C 1.853 176.481 174.600 0.047 0.000 1.031 74 S CA 0.806 59.035 58.200 0.048 0.000 0.982 74 S CB -0.157 63.077 63.200 0.056 0.000 0.853 74 S HN 0.615 nan 8.310 nan 0.000 0.458 75 K N 0.798 121.237 120.400 0.066 0.000 2.444 75 K HA 0.193 4.513 4.320 0.001 0.000 0.193 75 K C 0.241 176.866 176.600 0.041 0.000 1.024 75 K CA 0.102 56.426 56.287 0.061 0.000 1.077 75 K CB -0.009 32.551 32.500 0.100 0.000 0.833 75 K HN 0.302 nan 8.250 nan 0.000 0.517 76 N N 2.513 121.235 118.700 0.036 0.000 2.696 76 N HA -0.197 4.544 4.740 0.001 0.000 0.256 76 N C -1.443 174.077 175.510 0.018 0.000 1.031 76 N CA 0.714 53.781 53.050 0.028 0.000 0.730 76 N CB -0.648 37.851 38.487 0.021 0.000 0.894 76 N HN 0.302 nan 8.380 nan 0.000 0.544 77 Q N 0.135 119.916 119.800 -0.031 0.000 2.413 77 Q HA 0.667 5.008 4.340 0.001 0.000 0.276 77 Q C -0.717 175.100 176.000 -0.304 0.000 1.099 77 Q CA -0.959 54.729 55.803 -0.191 0.000 0.814 77 Q CB 1.561 30.118 28.738 -0.301 0.000 1.379 77 Q HN 0.322 nan 8.270 nan 0.000 0.436 78 F N -0.972 118.648 119.950 -0.550 0.000 2.588 78 F HA 0.824 5.352 4.527 0.001 0.000 0.314 78 F C -1.615 173.986 175.800 -0.333 0.000 1.069 78 F CA -1.254 56.451 58.000 -0.492 0.000 0.931 78 F CB 1.019 39.941 39.000 -0.131 0.000 1.260 78 F HN 0.317 nan 8.300 nan 0.000 0.465 79 F N 2.196 122.390 119.950 0.406 0.000 2.576 79 F HA 0.725 5.253 4.527 0.001 0.000 0.313 79 F C -0.981 174.935 175.800 0.194 0.000 1.078 79 F CA -1.098 57.039 58.000 0.229 0.000 0.921 79 F CB 2.032 41.089 39.000 0.094 0.000 1.232 79 F HN 0.629 nan 8.300 nan 0.000 0.459 80 L N 2.092 123.220 121.223 -0.159 0.000 2.346 80 L HA 0.670 5.011 4.340 0.001 0.000 0.274 80 L C -1.039 175.643 176.870 -0.312 0.000 1.007 80 L CA -0.295 54.239 54.840 -0.510 0.000 0.818 80 L CB 1.913 43.104 42.059 -1.448 0.000 1.284 80 L HN 0.765 nan 8.230 nan 0.000 0.424 81 Q N 3.356 123.020 119.800 -0.226 0.000 2.379 81 Q HA 0.831 5.172 4.340 0.001 0.000 0.278 81 Q C -2.024 173.857 176.000 -0.198 0.000 1.068 81 Q CA -0.720 54.965 55.803 -0.197 0.000 0.816 81 Q CB 2.527 31.189 28.738 -0.127 0.000 1.387 81 Q HN 0.783 nan 8.270 nan 0.000 0.413 82 V N -0.984 118.913 119.914 -0.028 0.000 2.963 82 V HA 0.586 4.706 4.120 0.001 0.000 0.272 82 V C -0.690 175.405 176.094 0.002 0.000 1.559 82 V CA -0.228 62.064 62.300 -0.013 0.000 0.959 82 V CB 0.725 32.535 31.823 -0.021 0.000 1.202 82 V HN 0.928 nan 8.190 nan 0.000 0.447 83 T N -0.501 114.061 114.554 0.014 0.000 2.889 83 T HA 0.590 4.941 4.350 0.001 0.000 0.278 83 T C 1.320 176.041 174.700 0.036 0.000 0.995 83 T CA 0.217 62.329 62.100 0.020 0.000 0.966 83 T CB 1.411 70.290 68.868 0.017 0.000 1.237 83 T HN 1.797 nan 8.240 nan 0.000 0.591 84 T N -1.813 112.764 114.554 0.038 0.000 2.995 84 T HA 0.004 4.354 4.350 0.001 0.000 0.269 84 T C 1.484 176.219 174.700 0.058 0.000 1.091 84 T CA 1.046 63.178 62.100 0.053 0.000 1.128 84 T CB -0.696 68.201 68.868 0.047 0.000 0.891 84 T HN 0.739 nan 8.240 nan 0.000 0.492 85 E N 1.475 121.703 120.200 0.047 0.000 2.273 85 E HA -0.140 4.211 4.350 0.001 0.000 0.198 85 E C 1.328 177.966 176.600 0.063 0.000 1.002 85 E CA 1.179 57.609 56.400 0.049 0.000 0.828 85 E CB -0.133 29.590 29.700 0.038 0.000 0.747 85 E HN 0.591 nan 8.360 nan 0.000 0.491 86 D N 0.489 120.935 120.400 0.077 0.000 2.336 86 D HA -0.017 4.624 4.640 0.001 0.000 0.229 86 D C -0.117 176.290 176.300 0.179 0.000 1.061 86 D CA 0.404 54.477 54.000 0.122 0.000 0.875 86 D CB 0.178 41.042 40.800 0.107 0.000 0.904 86 D HN 0.013 nan 8.370 nan 0.000 0.525 87 T N 1.518 116.152 114.554 0.133 0.000 2.784 87 T HA 0.437 4.788 4.350 0.001 0.000 0.291 87 T C 0.272 175.049 174.700 0.129 0.000 0.942 87 T CA -0.093 62.097 62.100 0.149 0.000 1.161 87 T CB 1.120 70.060 68.868 0.120 0.000 0.885 87 T HN 0.126 nan 8.240 nan 0.000 0.534 88 A N 3.220 126.143 122.820 0.172 0.000 2.511 88 A HA 0.706 5.027 4.320 0.001 0.000 0.293 88 A C -0.442 177.180 177.584 0.063 0.000 1.098 88 A CA -1.091 50.963 52.037 0.028 0.000 0.643 88 A CB 0.833 19.729 19.000 -0.173 0.000 1.302 88 A HN 0.553 nan 8.150 nan 0.000 0.446 89 T N 1.214 115.751 114.554 -0.028 0.000 2.767 89 T HA 0.577 4.928 4.350 0.001 0.000 0.288 89 T C -1.073 173.551 174.700 -0.126 0.000 0.963 89 T CA 0.342 62.431 62.100 -0.019 0.000 1.019 89 T CB 0.053 68.881 68.868 -0.067 0.000 0.923 89 T HN 0.332 nan 8.240 nan 0.000 0.468 90 Y N 1.716 121.983 120.300 -0.054 0.000 2.334 90 Y HA 0.524 5.075 4.550 0.001 0.000 0.328 90 Y C -0.397 175.559 175.900 0.094 0.000 1.130 90 Y CA -0.995 57.163 58.100 0.096 0.000 1.163 90 Y CB 1.074 39.578 38.460 0.072 0.000 1.207 90 Y HN 0.571 nan 8.280 nan 0.000 0.471 91 Y N 1.380 121.963 120.300 0.472 0.000 2.373 91 Y HA 0.455 5.005 4.550 0.001 0.000 0.336 91 Y C -0.280 175.766 175.900 0.244 0.000 0.979 91 Y CA -1.468 56.856 58.100 0.374 0.000 1.080 91 Y CB 1.432 40.124 38.460 0.387 0.000 1.190 91 Y HN 0.790 nan 8.280 nan 0.000 0.446 92 c N 1.480 120.155 118.600 0.125 0.000 2.370 92 c HA 1.025 5.596 4.570 0.001 0.000 0.354 92 c C -0.051 173.941 174.090 -0.163 0.000 1.218 92 c CA -0.539 55.575 56.329 -0.359 0.000 2.154 92 c CB 0.192 42.133 42.510 -0.949 0.000 2.391 92 c HN 1.042 nan 8.230 nan 0.000 0.540 93 A N 2.903 125.560 122.820 -0.272 0.000 2.589 93 A HA 0.784 5.104 4.320 0.001 0.000 0.296 93 A C -0.799 176.583 177.584 -0.338 0.000 1.062 93 A CA -0.615 51.130 52.037 -0.487 0.000 0.686 93 A CB 1.108 19.395 19.000 -1.189 0.000 1.282 93 A HN 1.075 nan 8.150 nan 0.000 0.404 94 R N 0.910 121.229 120.500 -0.303 0.000 2.404 94 R HA 0.674 5.015 4.340 0.001 0.000 0.291 94 R C -0.204 175.970 176.300 -0.210 0.000 1.025 94 R CA 0.479 56.433 56.100 -0.242 0.000 0.991 94 R CB 0.973 31.127 30.300 -0.244 0.000 1.053 94 R HN 1.049 nan 8.270 nan 0.000 0.479 95 S N 2.045 117.690 115.700 -0.090 0.000 2.595 95 S HA 0.280 4.750 4.470 0.001 0.000 0.281 95 S C -1.195 173.534 174.600 0.216 0.000 1.117 95 S CA -1.179 57.029 58.200 0.013 0.000 0.873 95 S CB 1.576 64.769 63.200 -0.013 0.000 1.108 95 S HN 0.569 nan 8.310 nan 0.000 0.477 96 D N 1.480 121.997 120.400 0.195 0.000 2.648 96 D HA -0.016 4.625 4.640 0.001 0.000 0.229 96 D C -0.736 175.612 176.300 0.080 0.000 1.119 96 D CA 0.910 54.972 54.000 0.103 0.000 0.850 96 D CB -0.112 40.697 40.800 0.016 0.000 1.169 96 D HN 0.546 nan 8.370 nan 0.000 0.489 97 Y N 2.726 122.955 120.300 -0.119 0.000 2.556 97 Y HA 0.405 4.956 4.550 0.001 0.000 0.352 97 Y C 1.042 176.882 175.900 -0.100 0.000 1.006 97 Y CA 0.416 58.433 58.100 -0.139 0.000 1.277 97 Y CB 0.011 38.433 38.460 -0.065 0.000 1.136 97 Y HN 0.639 nan 8.280 nan 0.000 0.523 98 G N 5.437 114.073 108.800 -0.274 0.000 2.509 98 G HA2 -0.436 3.525 3.960 0.001 0.000 0.259 98 G HA3 -0.436 3.525 3.960 0.001 0.000 0.259 98 G C 0.881 175.696 174.900 -0.141 0.000 1.169 98 G CA 0.848 45.789 45.100 -0.264 0.000 0.953 98 G HN 1.210 nan 8.290 nan 0.000 0.563 99 N N -1.181 117.442 118.700 -0.129 0.000 1.673 99 N HA -0.235 4.505 4.740 0.001 0.000 0.119 99 N C 1.319 176.787 175.510 -0.069 0.000 0.228 99 N CA 3.419 56.416 53.050 -0.088 0.000 1.384 99 N CB -1.248 37.193 38.487 -0.077 0.000 0.667 99 N HN 2.082 nan 8.380 nan 0.000 1.285 100 G N -0.345 108.484 108.800 0.049 0.000 2.547 100 G HA2 0.443 4.403 3.960 0.001 0.000 0.327 100 G HA3 0.443 4.403 3.960 0.001 0.000 0.327 100 G C -0.173 174.757 174.900 0.050 0.000 1.118 100 G CA 0.081 45.157 45.100 -0.039 0.000 1.022 100 G HN 0.525 nan 8.290 nan 0.000 0.464 101 D N 0.541 120.862 120.400 -0.131 0.000 2.327 101 D HA 0.043 4.684 4.640 0.001 0.000 0.205 101 D C -0.227 175.749 176.300 -0.540 0.000 0.989 101 D CA 0.506 54.323 54.000 -0.305 0.000 0.873 101 D CB 0.143 40.683 40.800 -0.432 0.000 0.955 101 D HN 0.353 nan 8.370 nan 0.000 0.515 102 Y N -1.218 119.062 120.300 -0.033 0.000 2.457 102 Y HA 0.477 5.028 4.550 0.001 0.000 0.343 102 Y C -1.147 174.741 175.900 -0.019 0.000 0.994 102 Y CA -1.385 56.741 58.100 0.043 0.000 1.031 102 Y CB 1.457 39.861 38.460 -0.094 0.000 1.246 102 Y HN -0.217 nan 8.280 nan 0.000 0.449 103 W N 0.876 122.261 121.300 0.142 0.000 2.844 103 W HA 0.706 5.367 4.660 0.001 0.000 0.340 103 W C 0.369 176.973 176.519 0.141 0.000 1.093 103 W CA -1.310 56.103 57.345 0.114 0.000 1.212 103 W CB 1.538 31.037 29.460 0.065 0.000 1.422 103 W HN 0.723 nan 8.180 nan 0.000 0.515 104 G N 0.518 109.539 108.800 0.368 0.000 2.651 104 G HA2 0.216 4.177 3.960 0.001 0.000 0.260 104 G HA3 0.216 4.177 3.960 0.001 0.000 0.260 104 G C 0.372 175.507 174.900 0.392 0.000 1.216 104 G CA -0.470 44.805 45.100 0.291 0.000 0.913 104 G HN 0.644 nan 8.290 nan 0.000 0.535 105 Q N -0.423 119.522 119.800 0.242 0.000 2.435 105 Q HA 0.333 4.674 4.340 0.001 0.000 0.207 105 Q C 1.091 177.175 176.000 0.141 0.000 0.956 105 Q CA 0.341 56.278 55.803 0.223 0.000 0.917 105 Q CB 0.038 28.847 28.738 0.118 0.000 0.997 105 Q HN 1.174 nan 8.270 nan 0.000 0.497 106 G N 0.049 108.829 108.800 -0.034 0.000 2.650 106 G HA2 -0.100 3.861 3.960 0.001 0.000 0.686 106 G HA3 -0.100 3.861 3.960 0.001 0.000 0.686 106 G C -0.955 173.833 174.900 -0.186 0.000 1.205 106 G CA -0.363 44.425 45.100 -0.520 0.000 0.781 106 G HN 0.053 nan 8.290 nan 0.000 0.648 107 T N 0.006 114.479 114.554 -0.136 0.000 2.991 107 T HA 0.637 4.987 4.350 0.001 0.000 0.303 107 T C 0.108 174.824 174.700 0.026 0.000 1.015 107 T CA 0.557 62.642 62.100 -0.025 0.000 1.007 107 T CB 1.291 70.172 68.868 0.022 0.000 1.034 107 T HN 1.705 nan 8.240 nan 0.000 0.446 108 S N 3.566 119.271 115.700 0.008 0.000 2.523 108 S HA 0.670 5.140 4.470 0.001 0.000 0.275 108 S C -0.430 174.197 174.600 0.045 0.000 1.281 108 S CA -0.363 57.862 58.200 0.042 0.000 1.050 108 S CB 0.213 63.413 63.200 0.001 0.000 0.937 108 S HN 0.540 nan 8.310 nan 0.000 0.492 109 V N 4.637 124.617 119.914 0.110 0.000 2.656 109 V HA 0.525 4.646 4.120 0.001 0.000 0.307 109 V C -0.144 175.995 176.094 0.076 0.000 1.051 109 V CA -0.760 61.562 62.300 0.036 0.000 0.893 109 V CB 2.231 33.998 31.823 -0.093 0.000 0.999 109 V HN 0.950 nan 8.190 nan 0.000 0.426 110 T N 3.317 117.889 114.554 0.030 0.000 2.829 110 T HA 0.548 4.899 4.350 0.001 0.000 0.280 110 T C -0.494 174.252 174.700 0.077 0.000 0.999 110 T CA -0.432 61.709 62.100 0.069 0.000 0.983 110 T CB 1.806 70.701 68.868 0.045 0.000 0.968 110 T HN 0.343 nan 8.240 nan 0.000 0.446 111 V N 3.165 123.140 119.914 0.102 0.000 2.294 111 V HA 0.650 4.771 4.120 0.001 0.000 0.272 111 V C 0.029 176.196 176.094 0.122 0.000 1.027 111 V CA -0.176 62.177 62.300 0.088 0.000 0.823 111 V CB 0.854 32.715 31.823 0.064 0.000 1.030 111 V HN 0.927 nan 8.190 nan 0.000 0.457 112 S N 2.308 118.099 115.700 0.152 0.000 2.556 112 S HA 0.395 4.866 4.470 0.001 0.000 0.271 112 S C 0.913 175.570 174.600 0.095 0.000 1.135 112 S CA 0.121 58.403 58.200 0.137 0.000 0.858 112 S CB 2.244 65.579 63.200 0.225 0.000 1.114 112 S HN 0.826 nan 8.310 nan 0.000 0.468 113 S N 1.890 117.605 115.700 0.026 0.000 2.527 113 S HA 0.300 4.770 4.470 0.001 0.000 0.222 113 S C 0.914 175.499 174.600 -0.025 0.000 0.985 113 S CA 0.349 58.553 58.200 0.006 0.000 0.921 113 S CB -0.428 62.762 63.200 -0.016 0.000 0.772 113 S HN 1.133 nan 8.310 nan 0.000 0.529 114 A N 2.345 125.099 122.820 -0.110 0.000 2.584 114 A HA 0.190 4.510 4.320 0.001 0.000 0.239 114 A C 0.330 177.844 177.584 -0.116 0.000 1.043 114 A CA 0.004 51.862 52.037 -0.298 0.000 0.756 114 A CB -0.122 18.351 19.000 -0.879 0.000 0.963 114 A HN 0.564 nan 8.150 nan 0.000 0.511 115 K N 2.112 122.464 120.400 -0.079 0.000 2.350 115 K HA 0.205 4.525 4.320 0.001 0.000 0.279 115 K C 0.268 176.996 176.600 0.213 0.000 1.027 115 K CA 0.044 56.368 56.287 0.062 0.000 0.969 115 K CB 0.384 32.900 32.500 0.026 0.000 0.954 115 K HN 0.711 nan 8.250 nan 0.000 0.474 116 T N 2.555 117.272 114.554 0.271 0.000 2.933 116 T HA 0.016 4.367 4.350 0.001 0.000 0.306 116 T C -0.034 174.826 174.700 0.268 0.000 1.045 116 T CA 0.365 62.657 62.100 0.320 0.000 1.143 116 T CB 0.233 69.216 68.868 0.191 0.000 1.003 116 T HN 0.485 nan 8.240 nan 0.000 0.540 117 T N 5.968 120.728 114.554 0.344 0.000 2.952 117 T HA 0.498 4.849 4.350 0.001 0.000 0.305 117 T C -2.664 172.186 174.700 0.251 0.000 1.064 117 T CA -1.197 61.051 62.100 0.247 0.000 1.008 117 T CB 2.181 71.170 68.868 0.201 0.000 1.078 117 T HN 0.306 nan 8.240 nan 0.000 0.459 118 P HA 0.406 nan 4.420 nan 0.000 0.276 118 P C -2.768 174.525 177.300 -0.012 0.000 1.244 118 P CA -1.842 61.314 63.100 0.093 0.000 0.801 118 P CB -0.138 31.610 31.700 0.081 0.000 1.006 119 P HA 0.173 nan 4.420 nan 0.000 0.276 119 P C -0.497 176.730 177.300 -0.122 0.000 1.252 119 P CA -0.195 62.833 63.100 -0.119 0.000 0.802 119 P CB 0.463 31.967 31.700 -0.326 0.000 1.035 120 S N -0.165 115.448 115.700 -0.144 0.000 2.462 120 S HA 0.421 4.892 4.470 0.001 0.000 0.294 120 S C -0.228 174.070 174.600 -0.504 0.000 1.144 120 S CA -0.598 57.398 58.200 -0.340 0.000 1.088 120 S CB 0.719 63.715 63.200 -0.340 0.000 1.009 120 S HN 0.168 nan 8.310 nan 0.000 0.484 121 V N 4.321 123.900 119.914 -0.558 0.000 2.384 121 V HA 0.438 4.558 4.120 0.001 0.000 0.287 121 V C -1.423 174.409 176.094 -0.437 0.000 1.020 121 V CA -0.652 61.401 62.300 -0.412 0.000 0.850 121 V CB 0.457 32.134 31.823 -0.243 0.000 0.987 121 V HN 0.785 nan 8.190 nan 0.000 0.436 122 Y N 6.082 126.391 120.300 0.014 0.000 2.376 122 Y HA 0.565 5.116 4.550 0.001 0.000 0.340 122 Y C -2.187 173.741 175.900 0.048 0.000 0.965 122 Y CA -3.124 54.994 58.100 0.031 0.000 1.078 122 Y CB 2.091 40.573 38.460 0.037 0.000 1.193 122 Y HN 0.429 nan 8.280 nan 0.000 0.452 123 P HA 0.265 nan 4.420 nan 0.000 0.274 123 P C -0.937 176.462 177.300 0.165 0.000 1.231 123 P CA -0.209 62.997 63.100 0.176 0.000 0.790 123 P CB 1.507 33.305 31.700 0.163 0.000 0.951 124 L N 1.455 122.768 121.223 0.149 0.000 2.401 124 L HA 0.607 4.948 4.340 0.001 0.000 0.263 124 L C 0.186 177.086 176.870 0.050 0.000 1.004 124 L CA -0.657 54.242 54.840 0.099 0.000 0.881 124 L CB 1.317 43.433 42.059 0.095 0.000 1.219 124 L HN 0.356 nan 8.230 nan 0.000 0.441 125 A N 3.425 126.286 122.820 0.069 0.000 2.337 125 A HA 0.939 5.260 4.320 0.001 0.000 0.331 125 A C -2.392 175.237 177.584 0.076 0.000 1.137 125 A CA -1.419 50.660 52.037 0.069 0.000 0.807 125 A CB 0.544 19.674 19.000 0.216 0.000 1.250 125 A HN 0.442 nan 8.150 nan 0.000 0.468 126 P HA 0.271 nan 4.420 nan 0.000 0.265 126 P C 0.524 177.881 177.300 0.094 0.000 1.187 126 P CA 0.325 63.472 63.100 0.078 0.000 0.766 126 P CB 0.398 32.159 31.700 0.102 0.000 0.820 127 G N 1.076 109.913 108.800 0.061 0.000 2.414 127 G HA2 0.057 4.018 3.960 0.001 0.000 0.236 127 G HA3 0.057 4.018 3.960 0.001 0.000 0.236 127 G C 1.391 176.326 174.900 0.059 0.000 1.293 127 G CA -0.291 44.841 45.100 0.053 0.000 0.869 127 G HN 0.858 nan 8.290 nan 0.000 0.556 128 C N 1.240 120.572 119.300 0.053 0.000 2.410 128 C HA 0.025 4.485 4.460 0.001 0.000 0.281 128 C C 2.692 177.706 174.990 0.040 0.000 1.318 128 C CA 0.917 59.966 59.018 0.050 0.000 1.776 128 C CB -1.118 26.645 27.740 0.037 0.000 1.942 128 C HN 0.748 nan 8.230 nan 0.000 0.508 129 G N 0.419 109.239 108.800 0.033 0.000 2.448 129 G HA2 0.005 3.966 3.960 0.001 0.000 0.218 129 G HA3 0.005 3.966 3.960 0.001 0.000 0.218 129 G C 0.529 175.447 174.900 0.030 0.000 1.135 129 G CA 0.951 46.067 45.100 0.026 0.000 0.784 129 G HN 0.645 nan 8.290 nan 0.000 0.543 134 T N 0.173 114.756 114.554 0.048 0.000 2.768 134 T HA 0.968 5.318 4.350 0.001 0.000 0.268 134 T C 0.725 175.447 174.700 0.036 0.000 0.969 134 T CA -0.103 62.023 62.100 0.044 0.000 1.008 134 T CB 1.526 70.429 68.868 0.058 0.000 1.371 134 T HN 1.321 nan 8.240 nan 0.000 0.587 135 G N -0.459 108.359 108.800 0.031 0.000 3.356 135 G HA2 0.406 4.367 3.960 0.001 0.000 0.178 135 G HA3 0.406 4.367 3.960 0.001 0.000 0.178 135 G C 1.070 175.986 174.900 0.026 0.000 1.130 135 G CA 0.425 45.540 45.100 0.025 0.000 0.800 135 G HN 0.725 nan 8.290 nan 0.000 0.669 136 S N -0.657 115.054 115.700 0.018 0.000 2.387 136 S HA -0.017 4.454 4.470 0.001 0.000 0.230 136 S C 1.148 175.758 174.600 0.016 0.000 1.035 136 S CA 2.054 60.263 58.200 0.016 0.000 1.014 136 S CB -0.461 62.744 63.200 0.010 0.000 0.836 136 S HN 1.244 nan 8.310 nan 0.000 0.466 137 S N -1.685 114.023 115.700 0.012 0.000 2.688 137 S HA 0.732 5.202 4.470 0.001 0.000 0.275 137 S C -1.241 173.358 174.600 -0.003 0.000 1.175 137 S CA -0.893 57.311 58.200 0.006 0.000 0.818 137 S CB 1.956 65.149 63.200 -0.012 0.000 1.157 137 S HN 0.041 nan 8.310 nan 0.000 0.482 138 V N 0.899 120.794 119.914 -0.031 0.000 2.709 138 V HA 0.677 4.798 4.120 0.001 0.000 0.308 138 V C -0.562 175.438 176.094 -0.156 0.000 1.062 138 V CA -0.439 61.819 62.300 -0.069 0.000 0.901 138 V CB 2.073 33.869 31.823 -0.046 0.000 1.003 138 V HN 1.042 nan 8.190 nan 0.000 0.425 139 T N 2.981 117.438 114.554 -0.162 0.000 2.824 139 T HA 0.663 5.013 4.350 0.001 0.000 0.280 139 T C -0.225 174.311 174.700 -0.273 0.000 0.995 139 T CA -0.301 61.680 62.100 -0.199 0.000 1.009 139 T CB 1.535 70.339 68.868 -0.107 0.000 0.955 139 T HN 0.691 nan 8.240 nan 0.000 0.452 140 S N 0.496 115.983 115.700 -0.355 0.000 2.667 140 S HA 0.956 5.427 4.470 0.001 0.000 0.292 140 S C -0.110 174.355 174.600 -0.225 0.000 1.126 140 S CA -0.816 57.185 58.200 -0.333 0.000 0.881 140 S CB 2.116 65.011 63.200 -0.508 0.000 1.132 140 S HN 1.042 nan 8.310 nan 0.000 0.492 141 G N -0.394 108.423 108.800 0.027 0.000 2.660 141 G HA2 0.545 4.506 3.960 0.001 0.000 0.290 141 G HA3 0.545 4.506 3.960 0.001 0.000 0.290 141 G C -1.602 173.581 174.900 0.472 0.000 1.432 141 G CA -0.386 44.900 45.100 0.310 0.000 0.807 141 G HN 0.818 nan 8.290 nan 0.000 0.485 142 c N -0.240 118.647 118.600 0.478 0.000 2.411 142 c HA 0.748 5.318 4.570 0.001 0.000 0.330 142 c C -0.257 173.941 174.090 0.179 0.000 1.224 142 c CA -0.530 55.922 56.329 0.205 0.000 1.770 142 c CB 0.796 43.283 42.510 -0.038 0.000 2.297 142 c HN 0.702 nan 8.230 nan 0.000 0.507 143 L N 3.845 125.161 121.223 0.155 0.000 2.298 143 L HA 0.645 4.986 4.340 0.001 0.000 0.284 143 L C -0.626 176.306 176.870 0.103 0.000 1.013 143 L CA 0.142 55.081 54.840 0.166 0.000 0.824 143 L CB 1.197 43.393 42.059 0.227 0.000 1.221 143 L HN 0.542 nan 8.230 nan 0.000 0.418 144 V N 5.657 125.622 119.914 0.085 0.000 2.333 144 V HA 0.486 4.606 4.120 0.001 0.000 0.274 144 V C 0.015 176.220 176.094 0.186 0.000 1.028 144 V CA -0.600 61.714 62.300 0.023 0.000 0.851 144 V CB 0.962 32.734 31.823 -0.084 0.000 1.000 144 V HN 0.745 nan 8.190 nan 0.000 0.456 145 K N 3.097 123.595 120.400 0.164 0.000 2.385 145 K HA 0.663 4.984 4.320 0.001 0.000 0.248 145 K C 0.598 177.329 176.600 0.220 0.000 0.955 145 K CA 0.000 56.424 56.287 0.228 0.000 0.816 145 K CB 1.923 34.568 32.500 0.241 0.000 1.250 145 K HN 0.887 nan 8.250 nan 0.000 0.434 146 G N 2.686 111.594 108.800 0.179 0.000 2.298 146 G HA2 -0.266 3.695 3.960 0.001 0.000 0.287 146 G HA3 -0.266 3.695 3.960 0.001 0.000 0.287 146 G C -0.866 174.134 174.900 0.167 0.000 1.075 146 G CA 1.042 46.215 45.100 0.122 0.000 0.960 146 G HN 0.623 nan 8.290 nan 0.000 0.502 147 Y N -2.200 118.146 120.300 0.075 0.000 2.598 147 Y HA 0.894 5.445 4.550 0.002 0.000 0.340 147 Y C -0.670 175.405 175.900 0.292 0.000 1.038 147 Y CA -3.222 54.902 58.100 0.040 0.000 1.100 147 Y CB 1.593 39.906 38.460 -0.245 0.000 1.281 147 Y HN 0.527 nan 8.280 nan 0.000 0.488 148 F N 2.830 122.918 119.950 0.230 0.000 2.669 148 F HA 0.574 5.102 4.527 0.001 0.000 0.315 148 F C -3.009 173.033 175.800 0.404 0.000 1.109 148 F CA -1.940 56.232 58.000 0.287 0.000 1.028 148 F CB 2.145 41.230 39.000 0.143 0.000 1.287 148 F HN 0.465 nan 8.300 nan 0.000 0.452 149 P HA 0.205 nan 4.420 nan 0.000 0.293 149 P C -0.987 176.280 177.300 -0.054 0.000 1.304 149 P CA -0.234 62.412 63.100 -0.757 0.000 0.767 149 P CB 0.859 32.090 31.700 -0.781 0.000 1.247 150 E N -0.527 119.494 120.200 -0.298 0.000 2.404 150 E HA 0.235 4.586 4.350 0.001 0.000 0.261 150 E C -0.266 176.299 176.600 -0.058 0.000 1.074 150 E CA 0.090 56.384 56.400 -0.178 0.000 0.917 150 E CB 0.350 29.762 29.700 -0.480 0.000 0.965 150 E HN 0.301 nan 8.360 nan 0.000 0.433 151 S N 0.836 116.539 115.700 0.004 0.000 2.759 151 S HA 0.638 5.108 4.470 0.001 0.000 0.310 151 S C -1.138 173.514 174.600 0.086 0.000 1.123 151 S CA -0.822 57.402 58.200 0.039 0.000 0.959 151 S CB 1.846 65.034 63.200 -0.020 0.000 1.172 151 S HN 0.310 nan 8.310 nan 0.000 0.539 152 V N 1.400 121.311 119.914 -0.005 0.000 2.760 152 V HA 0.499 4.620 4.120 0.001 0.000 0.309 152 V C -0.775 175.269 176.094 -0.084 0.000 1.077 152 V CA -0.580 61.655 62.300 -0.109 0.000 0.910 152 V CB 2.293 33.894 31.823 -0.371 0.000 1.008 152 V HN 0.968 nan 8.190 nan 0.000 0.424 153 T N 4.216 118.717 114.554 -0.089 0.000 2.795 153 T HA 0.714 5.065 4.350 0.001 0.000 0.282 153 T C -0.203 174.425 174.700 -0.121 0.000 0.980 153 T CA -0.354 61.697 62.100 -0.082 0.000 1.012 153 T CB 1.592 70.419 68.868 -0.068 0.000 0.936 153 T HN 0.376 nan 8.240 nan 0.000 0.457 163 S N -0.862 114.912 115.700 0.124 0.000 4.074 163 S HA 0.505 4.976 4.470 0.001 0.000 0.220 163 S C 0.881 175.538 174.600 0.094 0.000 1.164 163 S CA 0.980 59.252 58.200 0.119 0.000 1.020 163 S CB 1.178 64.429 63.200 0.086 0.000 1.299 163 S HN 1.001 nan 8.310 nan 0.000 0.509 164 G N 1.803 110.643 108.800 0.068 0.000 4.332 164 G HA2 0.083 4.044 3.960 0.001 0.000 0.198 164 G HA3 0.083 4.044 3.960 0.001 0.000 0.198 164 G C 0.047 174.969 174.900 0.037 0.000 1.460 164 G CA 0.317 45.448 45.100 0.053 0.000 0.900 164 G HN 1.549 nan 8.290 nan 0.000 0.325 165 S N 1.048 116.766 115.700 0.031 0.000 2.499 165 S HA 0.636 5.107 4.470 0.001 0.000 0.279 165 S C 1.066 175.668 174.600 0.004 0.000 1.219 165 S CA -0.473 57.736 58.200 0.015 0.000 1.062 165 S CB 1.608 64.814 63.200 0.010 0.000 0.978 165 S HN 0.415 nan 8.310 nan 0.000 0.489 166 L N 3.197 124.421 121.223 0.002 0.000 2.610 166 L HA 0.065 4.406 4.340 0.001 0.000 0.232 166 L C 1.542 178.401 176.870 -0.018 0.000 1.149 166 L CA 0.200 55.036 54.840 -0.006 0.000 0.872 166 L CB -0.308 41.750 42.059 -0.001 0.000 0.992 166 L HN 0.899 nan 8.230 nan 0.000 0.447 167 S N -1.245 114.443 115.700 -0.020 0.000 2.994 167 S HA 0.148 4.619 4.470 0.001 0.000 0.247 167 S C 0.476 175.044 174.600 -0.053 0.000 1.323 167 S CA -0.634 57.547 58.200 -0.032 0.000 1.246 167 S CB -0.533 62.654 63.200 -0.022 0.000 0.994 167 S HN 0.268 nan 8.310 nan 0.000 0.484 168 S N 0.985 116.645 115.700 -0.067 0.000 2.520 168 S HA 0.624 5.095 4.470 0.001 0.000 0.324 168 S C 0.145 174.659 174.600 -0.143 0.000 1.069 168 S CA -0.633 57.500 58.200 -0.112 0.000 1.121 168 S CB 1.035 64.175 63.200 -0.100 0.000 0.971 168 S HN 0.569 nan 8.310 nan 0.000 0.463 172 H N 0.708 119.699 119.070 -0.132 0.000 2.806 172 H HA 0.676 5.233 4.556 0.002 0.000 0.367 172 H C -1.047 174.088 175.328 -0.323 0.000 1.136 172 H CA -0.412 55.461 56.048 -0.293 0.000 1.178 172 H CB 2.489 32.000 29.762 -0.419 0.000 1.718 172 H HN 0.645 nan 8.280 nan 0.000 0.540 173 T N 3.831 118.223 114.554 -0.269 0.000 2.809 173 T HA 0.365 4.716 4.350 0.001 0.000 0.284 173 T C -0.179 174.330 174.700 -0.319 0.000 0.992 173 T CA -0.592 61.409 62.100 -0.165 0.000 0.957 173 T CB 0.221 69.075 68.868 -0.023 0.000 0.942 173 T HN 0.172 nan 8.240 nan 0.000 0.439 174 F N 3.506 123.520 119.950 0.107 0.000 2.404 174 F HA 0.434 4.962 4.527 0.001 0.000 0.345 174 F C -1.858 173.987 175.800 0.075 0.000 1.110 174 F CA -2.603 55.444 58.000 0.079 0.000 1.130 174 F CB 0.301 39.343 39.000 0.070 0.000 1.129 174 F HN 0.309 nan 8.300 nan 0.000 0.500 175 P HA 0.133 nan 4.420 nan 0.000 0.266 175 P C -0.613 176.780 177.300 0.155 0.000 1.195 175 P CA -0.215 62.964 63.100 0.133 0.000 0.768 175 P CB 0.522 32.285 31.700 0.104 0.000 0.838 176 A N 3.141 126.033 122.820 0.120 0.000 2.346 176 A HA 0.552 4.873 4.320 0.001 0.000 0.252 176 A C -0.398 177.295 177.584 0.182 0.000 1.089 176 A CA -0.048 52.076 52.037 0.145 0.000 0.797 176 A CB -0.132 18.899 19.000 0.051 0.000 1.047 176 A HN 0.543 nan 8.150 nan 0.000 0.494 177 L N 0.270 121.637 121.223 0.240 0.000 2.434 177 L HA 0.353 4.694 4.340 0.001 0.000 0.260 177 L C -0.839 176.147 176.870 0.193 0.000 0.983 177 L CA -0.551 54.423 54.840 0.223 0.000 0.820 177 L CB 2.023 44.157 42.059 0.125 0.000 1.361 177 L HN 0.612 nan 8.230 nan 0.000 0.410 178 L N 2.901 124.156 121.223 0.052 0.000 2.433 178 L HA 0.187 4.527 4.340 0.001 0.000 0.275 178 L C 0.155 176.968 176.870 -0.095 0.000 1.128 178 L CA 0.371 55.092 54.840 -0.199 0.000 0.875 178 L CB 0.576 42.477 42.059 -0.263 0.000 1.171 178 L HN 0.581 nan 8.230 nan 0.000 0.463 179 Q N 4.563 124.306 119.800 -0.094 0.000 2.466 179 Q HA 0.292 4.633 4.340 0.001 0.000 0.242 179 Q C 0.045 175.997 176.000 -0.081 0.000 1.046 179 Q CA -0.282 55.488 55.803 -0.055 0.000 0.841 179 Q CB 0.861 29.591 28.738 -0.014 0.000 1.193 179 Q HN 0.865 nan 8.270 nan 0.000 0.508 184 L N 0.989 122.069 121.223 -0.238 0.000 2.319 184 L HA 0.668 5.009 4.340 0.001 0.000 0.267 184 L C -0.473 176.251 176.870 -0.243 0.000 1.011 184 L CA -1.351 53.373 54.840 -0.194 0.000 0.818 184 L CB 1.773 43.788 42.059 -0.072 0.000 1.316 184 L HN 0.072 nan 8.230 nan 0.000 0.432 185 Y N 0.052 120.227 120.300 -0.209 0.000 2.316 185 Y HA 0.435 4.986 4.550 0.001 0.000 0.324 185 Y C 0.293 176.004 175.900 -0.315 0.000 1.267 185 Y CA -0.206 57.665 58.100 -0.382 0.000 1.311 185 Y CB 1.696 39.645 38.460 -0.850 0.000 1.267 185 Y HN 0.376 nan 8.280 nan 0.000 0.516 186 T N 3.489 118.097 114.554 0.091 0.000 3.032 186 T HA 0.569 4.920 4.350 0.001 0.000 0.312 186 T C -0.898 173.946 174.700 0.239 0.000 1.078 186 T CA -0.855 61.359 62.100 0.190 0.000 1.028 186 T CB 1.198 70.149 68.868 0.138 0.000 1.091 186 T HN 0.598 nan 8.240 nan 0.000 0.457 187 M N 0.997 120.779 119.600 0.303 0.000 2.744 187 M HA 0.938 5.419 4.480 0.001 0.000 0.283 187 M C -1.085 175.349 176.300 0.223 0.000 1.275 187 M CA -0.521 54.935 55.300 0.261 0.000 0.796 187 M CB 2.350 35.121 32.600 0.285 0.000 1.739 187 M HN 0.593 nan 8.290 nan 0.000 0.454 188 S N -0.200 115.655 115.700 0.258 0.000 2.588 188 S HA 0.843 5.314 4.470 0.001 0.000 0.269 188 S C -1.250 173.613 174.600 0.437 0.000 1.157 188 S CA -0.456 57.909 58.200 0.275 0.000 0.824 188 S CB 1.345 64.655 63.200 0.183 0.000 1.126 188 S HN 1.226 nan 8.310 nan 0.000 0.464 189 S N 0.436 116.400 115.700 0.441 0.000 2.541 189 S HA 0.812 5.283 4.470 0.001 0.000 0.271 189 S C -0.944 173.987 174.600 0.551 0.000 1.133 189 S CA -0.057 58.462 58.200 0.533 0.000 0.876 189 S CB 1.560 65.052 63.200 0.488 0.000 1.105 189 S HN 1.742 nan 8.310 nan 0.000 0.470 190 S N 2.400 118.351 115.700 0.419 0.000 2.568 190 S HA 0.878 5.348 4.470 0.001 0.000 0.302 190 S C -0.925 173.511 174.600 -0.273 0.000 1.082 190 S CA -0.602 57.680 58.200 0.136 0.000 1.009 190 S CB 1.560 64.926 63.200 0.277 0.000 1.069 190 S HN 1.193 nan 8.310 nan 0.000 0.500 191 V N 1.726 121.270 119.914 -0.617 0.000 2.925 191 V HA 0.814 4.934 4.120 0.001 0.000 0.311 191 V C -1.137 174.677 176.094 -0.466 0.000 1.104 191 V CA -0.187 61.655 62.300 -0.763 0.000 0.954 191 V CB 2.322 33.280 31.823 -1.442 0.000 1.022 191 V HN 1.173 nan 8.190 nan 0.000 0.427 192 T N 5.025 119.376 114.554 -0.339 0.000 2.876 192 T HA 0.767 5.118 4.350 0.001 0.000 0.289 192 T C -0.718 173.865 174.700 -0.196 0.000 1.014 192 T CA -0.382 61.582 62.100 -0.226 0.000 0.986 192 T CB 1.503 70.290 68.868 -0.136 0.000 1.021 192 T HN 1.318 nan 8.240 nan 0.000 0.458 193 V N 0.018 119.840 119.914 -0.154 0.000 3.049 193 V HA 0.769 4.890 4.120 0.001 0.000 0.309 193 V C -3.219 172.853 176.094 -0.038 0.000 1.148 193 V CA -3.314 58.930 62.300 -0.094 0.000 0.990 193 V CB 1.749 33.517 31.823 -0.092 0.000 1.039 193 V HN 0.524 nan 8.190 nan 0.000 0.430 194 P HA 0.151 nan 4.420 nan 0.000 0.265 194 P C 0.967 178.299 177.300 0.054 0.000 1.187 194 P CA 0.570 63.681 63.100 0.018 0.000 0.766 194 P CB 0.746 32.459 31.700 0.021 0.000 0.820 195 S N 0.515 116.250 115.700 0.058 0.000 2.481 195 S HA -0.055 4.416 4.470 0.001 0.000 0.231 195 S C 0.999 175.662 174.600 0.105 0.000 0.996 195 S CA 0.367 58.625 58.200 0.097 0.000 0.942 195 S CB -0.843 62.403 63.200 0.077 0.000 0.768 195 S HN 0.609 nan 8.310 nan 0.000 0.520 199 W N 2.707 124.008 121.300 0.002 0.000 3.129 199 W HA 0.685 5.345 4.660 0.001 0.000 0.333 199 W C -3.060 173.463 176.519 0.007 0.000 1.141 199 W CA -1.534 55.815 57.345 0.007 0.000 1.224 199 W CB 1.893 31.355 29.460 0.004 0.000 1.393 199 W HN -0.094 nan 8.180 nan 0.000 0.499 203 E N 3.489 123.712 120.200 0.038 0.000 2.180 203 E HA 0.325 4.676 4.350 0.001 0.000 0.283 203 E C -0.105 176.590 176.600 0.157 0.000 1.061 203 E CA 0.128 56.578 56.400 0.084 0.000 0.861 203 E CB 1.177 30.937 29.700 0.100 0.000 1.056 203 E HN 0.531 nan 8.360 nan 0.000 0.407 204 T N 0.092 114.718 114.554 0.120 0.000 2.939 204 T HA 0.032 4.383 4.350 0.001 0.000 0.312 204 T C 0.071 174.923 174.700 0.253 0.000 1.064 204 T CA -0.515 61.688 62.100 0.171 0.000 1.136 204 T CB 0.351 69.286 68.868 0.111 0.000 1.035 204 T HN 0.110 nan 8.240 nan 0.000 0.538 205 V N 3.972 124.095 119.914 0.347 0.000 2.588 205 V HA 0.750 4.870 4.120 0.001 0.000 0.304 205 V C 0.393 176.655 176.094 0.280 0.000 1.042 205 V CA -0.538 61.941 62.300 0.298 0.000 0.877 205 V CB 1.878 33.840 31.823 0.233 0.000 0.996 205 V HN 1.313 nan 8.190 nan 0.000 0.425 209 S N 0.953 116.414 115.700 -0.398 0.000 2.605 209 S HA 0.713 5.183 4.470 0.001 0.000 0.308 209 S C -0.823 173.621 174.600 -0.261 0.000 1.113 209 S CA -0.476 57.574 58.200 -0.250 0.000 1.049 209 S CB 1.573 64.674 63.200 -0.166 0.000 1.001 209 S HN 0.982 nan 8.310 nan 0.000 0.480 210 V N 3.004 122.787 119.914 -0.217 0.000 2.326 210 V HA 0.674 4.795 4.120 0.001 0.000 0.281 210 V C 0.095 176.097 176.094 -0.153 0.000 1.015 210 V CA -0.639 61.535 62.300 -0.209 0.000 0.823 210 V CB 1.021 32.705 31.823 -0.231 0.000 1.009 210 V HN 0.954 nan 8.190 nan 0.000 0.436 211 A N 3.677 126.421 122.820 -0.126 0.000 2.274 211 A HA 0.611 4.931 4.320 0.001 0.000 0.309 211 A C -0.329 177.230 177.584 -0.040 0.000 1.226 211 A CA -0.397 51.593 52.037 -0.079 0.000 0.853 211 A CB 0.281 19.237 19.000 -0.073 0.000 1.146 211 A HN 0.941 nan 8.150 nan 0.000 0.518 212 H N 4.806 123.789 119.070 -0.145 0.000 2.786 212 H HA 0.285 4.842 4.556 0.001 0.000 0.284 212 H C -2.254 173.025 175.328 -0.081 0.000 1.104 212 H CA -1.985 53.980 56.048 -0.138 0.000 1.339 212 H CB 1.728 31.399 29.762 -0.153 0.000 1.427 212 H HN 0.404 nan 8.280 nan 0.000 0.497 213 P HA -0.098 nan 4.420 nan 0.000 0.216 213 P C 1.437 178.550 177.300 -0.312 0.000 1.153 213 P CA 1.524 64.486 63.100 -0.231 0.000 0.848 213 P CB 0.204 31.804 31.700 -0.167 0.000 0.787 214 A N 0.024 122.541 122.820 -0.506 0.000 1.986 214 A HA -0.222 4.099 4.320 0.001 0.000 0.220 214 A C 2.339 179.784 177.584 -0.232 0.000 1.171 214 A CA 2.487 54.308 52.037 -0.360 0.000 0.640 214 A CB -1.573 17.207 19.000 -0.367 0.000 0.811 214 A HN 0.331 nan 8.150 nan 0.000 0.451 215 S N -0.184 115.347 115.700 -0.282 0.000 2.556 215 S HA 0.154 4.625 4.470 0.001 0.000 0.216 215 S C 0.572 175.157 174.600 -0.025 0.000 0.970 215 S CA 0.917 59.110 58.200 -0.012 0.000 0.912 215 S CB -0.958 62.389 63.200 0.245 0.000 0.790 215 S HN 1.426 nan 8.310 nan 0.000 0.504 216 S N 1.127 116.773 115.700 -0.090 0.000 3.255 216 S HA -0.131 4.339 4.470 0.001 0.000 0.358 216 S C 0.109 174.695 174.600 -0.024 0.000 0.915 216 S CA 0.645 58.808 58.200 -0.060 0.000 1.335 216 S CB -2.949 60.222 63.200 -0.048 0.000 0.938 216 S HN 1.155 nan 8.310 nan 0.000 0.550 217 T N -1.761 112.788 114.554 -0.009 0.000 2.916 217 T HA 0.770 5.121 4.350 0.001 0.000 0.305 217 T C -0.696 173.995 174.700 -0.015 0.000 1.119 217 T CA -0.761 61.340 62.100 0.003 0.000 1.008 217 T CB 2.401 71.289 68.868 0.033 0.000 1.129 217 T HN 0.349 nan 8.240 nan 0.000 0.480 218 T N 1.735 116.269 114.554 -0.033 0.000 3.011 218 T HA 0.633 4.984 4.350 0.001 0.000 0.303 218 T C -0.250 174.412 174.700 -0.063 0.000 0.997 218 T CA -0.697 61.370 62.100 -0.055 0.000 1.007 218 T CB 1.269 70.105 68.868 -0.053 0.000 1.017 218 T HN 1.116 nan 8.240 nan 0.000 0.443 219 V N 0.349 120.211 119.914 -0.088 0.000 2.815 219 V HA 0.897 5.018 4.120 0.001 0.000 0.314 219 V C -1.371 174.660 176.094 -0.105 0.000 1.064 219 V CA -0.839 61.408 62.300 -0.088 0.000 0.952 219 V CB 2.270 34.034 31.823 -0.099 0.000 1.020 219 V HN 0.690 nan 8.190 nan 0.000 0.439 220 D N 2.542 122.892 120.400 -0.083 0.000 2.549 220 D HA 0.467 5.108 4.640 0.001 0.000 0.251 220 D C -0.771 175.494 176.300 -0.059 0.000 1.153 220 D CA -0.310 53.639 54.000 -0.085 0.000 0.861 220 D CB 1.825 42.592 40.800 -0.056 0.000 1.207 220 D HN 0.481 nan 8.370 nan 0.000 0.543 221 K N 1.785 122.143 120.400 -0.071 0.000 2.213 221 K HA 0.326 4.647 4.320 0.001 0.000 0.270 221 K C 0.229 176.848 176.600 0.031 0.000 1.002 221 K CA -0.573 55.705 56.287 -0.014 0.000 0.868 221 K CB 2.238 34.732 32.500 -0.010 0.000 1.093 221 K HN 0.230 nan 8.250 nan 0.000 0.454 222 K N 2.263 122.704 120.400 0.069 0.000 2.219 222 K HA 0.302 4.623 4.320 0.001 0.000 0.258 222 K C 0.183 176.888 176.600 0.174 0.000 1.008 222 K CA -0.204 56.158 56.287 0.126 0.000 0.928 222 K CB 0.656 33.224 32.500 0.114 0.000 0.983 222 K HN 0.360 nan 8.250 nan 0.000 0.484 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.124 63.100 0.040 0.000 0.800 227 P CB 0.000 31.517 31.700 -0.305 0.000 0.726