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 2bkh_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLTEEQIAEF KEAFSLFDKD GDGTITTKEL GTVMRSLGQN PTEAELQDMI DATA SEQUENCE NEVDADGNGT IDFPEFLTMM XXXXXXXXSE EEIREAFRVF DKDGNGFISA DATA SEQUENCE AELRHVMTNL GEKLTDEEVD EMIREADIDG DGQVNYEEFV TMMTS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.015 176.000 0.025 0.000 1.003 3 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 3 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 4 L N 2.743 123.989 121.223 0.038 0.000 2.334 4 L HA 0.728 5.069 4.340 0.001 0.000 0.273 4 L C 0.657 177.570 176.870 0.072 0.000 1.013 4 L CA -0.696 54.188 54.840 0.074 0.000 0.816 4 L CB 2.392 44.519 42.059 0.113 0.000 1.278 4 L HN 0.531 nan 8.230 nan 0.000 0.431 5 T N -2.691 111.908 114.554 0.075 0.000 2.860 5 T HA 0.108 4.459 4.350 0.001 0.000 0.299 5 T C 0.917 175.660 174.700 0.072 0.000 1.045 5 T CA -0.568 61.568 62.100 0.060 0.000 1.071 5 T CB 1.182 70.077 68.868 0.046 0.000 0.985 5 T HN 0.657 nan 8.240 nan 0.000 0.537 6 E N 0.408 120.641 120.200 0.056 0.000 2.086 6 E HA -0.244 4.106 4.350 0.001 0.000 0.200 6 E C 2.074 178.712 176.600 0.063 0.000 1.012 6 E CA 1.649 58.084 56.400 0.059 0.000 0.812 6 E CB -0.082 29.642 29.700 0.040 0.000 0.743 6 E HN 0.834 nan 8.360 nan 0.000 0.453 7 E N 0.298 120.524 120.200 0.043 0.000 2.065 7 E HA -0.276 4.074 4.350 0.001 0.000 0.201 7 E C 2.114 178.735 176.600 0.035 0.000 1.016 7 E CA 1.647 58.063 56.400 0.027 0.000 0.818 7 E CB -0.025 29.680 29.700 0.008 0.000 0.749 7 E HN 0.338 nan 8.360 nan 0.000 0.453 8 Q N -0.212 119.621 119.800 0.055 0.000 2.230 8 Q HA -0.067 4.274 4.340 0.001 0.000 0.202 8 Q C 2.244 178.366 176.000 0.204 0.000 0.963 8 Q CA 0.740 56.577 55.803 0.057 0.000 0.866 8 Q CB 0.043 28.843 28.738 0.103 0.000 0.931 8 Q HN 0.366 nan 8.270 nan 0.000 0.452 9 I N 0.602 121.317 120.570 0.242 0.000 2.252 9 I HA -0.261 3.909 4.170 0.001 0.000 0.245 9 I C 2.373 178.697 176.117 0.346 0.000 1.102 9 I CA 0.913 62.426 61.300 0.355 0.000 1.385 9 I CB -0.331 37.824 38.000 0.259 0.000 1.064 9 I HN 0.172 nan 8.210 nan 0.000 0.414 10 A N 0.380 123.305 122.820 0.174 0.000 1.902 10 A HA -0.189 4.131 4.320 0.001 0.000 0.217 10 A C 2.223 179.858 177.584 0.085 0.000 1.181 10 A CA 1.479 53.570 52.037 0.090 0.000 0.623 10 A CB -0.380 18.642 19.000 0.038 0.000 0.818 10 A HN 0.341 nan 8.150 nan 0.000 0.443 11 E N -0.614 119.622 120.200 0.059 0.000 2.072 11 E HA -0.115 4.236 4.350 0.001 0.000 0.191 11 E C 1.724 178.367 176.600 0.071 0.000 0.985 11 E CA 0.887 57.277 56.400 -0.017 0.000 0.801 11 E CB -0.478 29.127 29.700 -0.159 0.000 0.750 11 E HN 0.776 nan 8.360 nan 0.000 0.452 12 F N 1.386 121.508 119.950 0.286 0.000 2.293 12 F HA -0.106 4.421 4.527 0.001 0.000 0.300 12 F C 2.555 178.679 175.800 0.541 0.000 1.086 12 F CA 0.711 58.995 58.000 0.474 0.000 1.375 12 F CB 0.070 39.392 39.000 0.537 0.000 1.045 12 F HN -0.035 nan 8.300 nan 0.000 0.516 13 K N 0.394 121.054 120.400 0.433 0.000 2.097 13 K HA -0.174 4.147 4.320 0.001 0.000 0.205 13 K C 1.872 178.492 176.600 0.034 0.000 1.050 13 K CA 1.334 57.530 56.287 -0.153 0.000 0.938 13 K CB 0.064 32.279 32.500 -0.474 0.000 0.718 13 K HN 0.066 nan 8.250 nan 0.000 0.442 14 E N 0.257 120.513 120.200 0.094 0.000 2.152 14 E HA -0.115 4.235 4.350 0.001 0.000 0.192 14 E C 1.868 178.558 176.600 0.150 0.000 0.983 14 E CA 1.007 57.458 56.400 0.085 0.000 0.818 14 E CB -0.205 29.520 29.700 0.042 0.000 0.758 14 E HN 0.396 nan 8.360 nan 0.000 0.467 15 A N 0.855 123.835 122.820 0.266 0.000 1.902 15 A HA -0.161 4.159 4.320 0.001 0.000 0.217 15 A C 2.093 179.895 177.584 0.362 0.000 1.181 15 A CA 1.140 53.383 52.037 0.343 0.000 0.623 15 A CB -0.872 18.485 19.000 0.594 0.000 0.818 15 A HN 0.283 nan 8.150 nan 0.000 0.443 16 F N 2.084 122.124 119.950 0.151 0.000 2.161 16 F HA -0.248 4.279 4.527 0.000 0.000 0.300 16 F C 2.691 178.499 175.800 0.013 0.000 1.089 16 F CA 2.127 60.059 58.000 -0.113 0.000 1.282 16 F CB -0.156 38.708 39.000 -0.226 0.000 1.010 16 F HN 0.330 nan 8.300 nan 0.000 0.485 17 S N -0.025 115.749 115.700 0.123 0.000 2.423 17 S HA -0.162 4.309 4.470 0.001 0.000 0.231 17 S C 1.949 176.512 174.600 -0.061 0.000 1.014 17 S CA 0.977 59.185 58.200 0.013 0.000 0.965 17 S CB -0.928 62.304 63.200 0.052 0.000 0.785 17 S HN 0.338 nan 8.310 nan 0.000 0.495 18 L N 0.921 122.108 121.223 -0.059 0.000 2.079 18 L HA 0.134 4.474 4.340 0.001 0.000 0.210 18 L C 2.054 178.777 176.870 -0.244 0.000 1.081 18 L CA 1.363 56.109 54.840 -0.156 0.000 0.752 18 L CB -1.370 40.567 42.059 -0.203 0.000 0.896 18 L HN 0.321 nan 8.230 nan 0.000 0.433 19 F N -0.518 119.321 119.950 -0.186 0.000 2.113 19 F HA -0.124 4.404 4.527 0.001 0.000 0.297 19 F C 1.211 176.846 175.800 -0.275 0.000 1.103 19 F CA 1.036 58.898 58.000 -0.229 0.000 1.248 19 F CB -0.354 38.453 39.000 -0.322 0.000 0.999 19 F HN 0.070 nan 8.300 nan 0.000 0.475 20 D N 0.585 120.856 120.400 -0.216 0.000 2.517 20 D HA 0.058 4.699 4.640 0.001 0.000 0.220 20 D C 0.978 177.214 176.300 -0.106 0.000 1.158 20 D CA 0.086 53.950 54.000 -0.226 0.000 0.992 20 D CB 0.240 40.797 40.800 -0.405 0.000 1.058 20 D HN -0.059 nan 8.370 nan 0.000 0.516 21 K N 1.952 122.310 120.400 -0.069 0.000 2.031 21 K HA -0.095 4.226 4.320 0.001 0.000 0.205 21 K C 1.329 177.910 176.600 -0.031 0.000 1.049 21 K CA 0.946 57.204 56.287 -0.047 0.000 0.939 21 K CB -0.259 32.217 32.500 -0.040 0.000 0.717 21 K HN 0.497 nan 8.250 nan 0.000 0.438 22 D N 0.121 120.507 120.400 -0.024 0.000 2.309 22 D HA -0.079 4.562 4.640 0.001 0.000 0.212 22 D C 1.127 177.424 176.300 -0.005 0.000 0.968 22 D CA 1.131 55.124 54.000 -0.012 0.000 0.882 22 D CB -0.412 40.384 40.800 -0.007 0.000 0.918 22 D HN 0.335 nan 8.370 nan 0.000 0.503 23 G N 1.536 110.333 108.800 -0.006 0.000 2.147 23 G HA2 -0.298 3.663 3.960 0.001 0.000 0.244 23 G HA3 -0.298 3.663 3.960 0.001 0.000 0.244 23 G C 0.386 175.304 174.900 0.031 0.000 1.005 23 G CA 0.545 45.652 45.100 0.012 0.000 0.713 23 G HN 0.586 nan 8.290 nan 0.000 0.515 24 D N -0.438 119.982 120.400 0.033 0.000 2.328 24 D HA 0.377 5.017 4.640 0.001 0.000 0.226 24 D C 1.739 178.088 176.300 0.081 0.000 1.066 24 D CA 0.456 54.483 54.000 0.045 0.000 0.861 24 D CB -0.558 40.261 40.800 0.033 0.000 0.912 24 D HN 1.568 nan 8.370 nan 0.000 0.521 25 G N -1.286 107.594 108.800 0.132 0.000 2.147 25 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 25 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 25 G C 0.180 175.277 174.900 0.328 0.000 1.005 25 G CA 0.319 45.558 45.100 0.231 0.000 0.713 25 G HN 0.647 nan 8.290 nan 0.000 0.515 26 T N -0.295 114.405 114.554 0.244 0.000 3.159 26 T HA 0.507 4.858 4.350 0.001 0.000 0.343 26 T C -0.401 174.318 174.700 0.031 0.000 1.364 26 T CA -0.506 61.720 62.100 0.209 0.000 1.102 26 T CB 1.105 70.053 68.868 0.134 0.000 1.263 26 T HN 0.535 nan 8.240 nan 0.000 0.477 27 I N 3.988 124.557 120.570 -0.001 0.000 2.315 27 I HA 0.363 4.533 4.170 0.001 0.000 0.291 27 I C 1.330 177.444 176.117 -0.005 0.000 1.006 27 I CA -0.745 60.508 61.300 -0.079 0.000 1.265 27 I CB 1.590 39.491 38.000 -0.166 0.000 1.387 27 I HN 0.653 nan 8.210 nan 0.000 0.475 28 T N 0.402 114.955 114.554 -0.002 0.000 2.770 28 T HA 0.140 4.491 4.350 0.001 0.000 0.281 28 T C 1.108 175.816 174.700 0.013 0.000 0.981 28 T CA -0.463 61.644 62.100 0.011 0.000 0.955 28 T CB 1.285 70.160 68.868 0.011 0.000 1.060 28 T HN 0.552 nan 8.240 nan 0.000 0.531 29 T N -0.211 114.352 114.554 0.015 0.000 2.737 29 T HA -0.070 4.281 4.350 0.001 0.000 0.265 29 T C 1.926 176.640 174.700 0.024 0.000 1.038 29 T CA 1.593 63.703 62.100 0.017 0.000 1.144 29 T CB -0.481 68.395 68.868 0.013 0.000 0.866 29 T HN 0.760 nan 8.240 nan 0.000 0.434 30 K N 0.834 121.246 120.400 0.020 0.000 2.044 30 K HA -0.182 4.138 4.320 0.001 0.000 0.210 30 K C 2.126 178.745 176.600 0.031 0.000 1.049 30 K CA 1.800 58.100 56.287 0.021 0.000 0.927 30 K CB -0.078 32.431 32.500 0.014 0.000 0.713 30 K HN 0.394 nan 8.250 nan 0.000 0.443 31 E N 0.280 120.500 120.200 0.032 0.000 2.072 31 E HA -0.183 4.167 4.350 0.001 0.000 0.191 31 E C 2.005 178.673 176.600 0.114 0.000 0.985 31 E CA 1.051 57.481 56.400 0.049 0.000 0.801 31 E CB -0.095 29.621 29.700 0.027 0.000 0.750 31 E HN 0.219 nan 8.360 nan 0.000 0.452 32 L N 0.576 121.865 121.223 0.110 0.000 2.079 32 L HA -0.088 4.253 4.340 0.001 0.000 0.210 32 L C 2.074 179.047 176.870 0.170 0.000 1.081 32 L CA 2.119 57.058 54.840 0.165 0.000 0.752 32 L CB -0.739 41.349 42.059 0.047 0.000 0.896 32 L HN 0.112 nan 8.230 nan 0.000 0.433 33 G N -2.093 106.765 108.800 0.097 0.000 2.404 33 G HA2 -0.228 3.732 3.960 0.001 0.000 0.215 33 G HA3 -0.228 3.732 3.960 0.001 0.000 0.215 33 G C 1.434 176.376 174.900 0.069 0.000 1.174 33 G CA 1.024 46.168 45.100 0.074 0.000 0.780 33 G HN 0.407 nan 8.290 nan 0.000 0.537 34 T N 0.865 115.454 114.554 0.058 0.000 2.685 34 T HA -0.156 4.194 4.350 0.001 0.000 0.268 34 T C 2.448 177.158 174.700 0.017 0.000 1.034 34 T CA 1.501 63.618 62.100 0.029 0.000 1.149 34 T CB -0.231 68.646 68.868 0.016 0.000 0.860 34 T HN 0.086 nan 8.240 nan 0.000 0.449 35 V N 0.758 120.698 119.914 0.043 0.000 2.535 35 V HA 0.006 4.126 4.120 0.001 0.000 0.246 35 V C 2.424 178.528 176.094 0.016 0.000 1.045 35 V CA 1.125 63.404 62.300 -0.034 0.000 1.058 35 V CB -0.474 31.226 31.823 -0.206 0.000 0.689 35 V HN 0.461 nan 8.190 nan 0.000 0.461 36 M N -0.441 119.227 119.600 0.113 0.000 2.099 36 M HA -0.160 4.321 4.480 0.001 0.000 0.262 36 M C 2.486 178.811 176.300 0.042 0.000 1.067 36 M CA 1.859 57.218 55.300 0.098 0.000 1.124 36 M CB -0.496 32.178 32.600 0.124 0.000 1.353 36 M HN 0.185 nan 8.290 nan 0.000 0.410 37 R N 0.214 120.735 120.500 0.035 0.000 2.096 37 R HA -0.109 4.231 4.340 0.001 0.000 0.235 37 R C 2.449 178.751 176.300 0.003 0.000 1.127 37 R CA 1.829 57.940 56.100 0.018 0.000 0.968 37 R CB -0.436 29.874 30.300 0.018 0.000 0.861 37 R HN 0.471 nan 8.270 nan 0.000 0.440 38 S N 0.239 115.934 115.700 -0.010 0.000 2.423 38 S HA -0.074 4.397 4.470 0.001 0.000 0.231 38 S C 1.484 176.063 174.600 -0.034 0.000 1.014 38 S CA 0.780 58.962 58.200 -0.030 0.000 0.965 38 S CB 0.047 63.216 63.200 -0.051 0.000 0.785 38 S HN 0.126 nan 8.310 nan 0.000 0.495 39 L N 1.824 123.025 121.223 -0.036 0.000 2.728 39 L HA 0.471 4.811 4.340 0.001 0.000 0.235 39 L C 1.113 177.959 176.870 -0.041 0.000 1.197 39 L CA 0.597 55.401 54.840 -0.059 0.000 0.992 39 L CB -0.186 41.825 42.059 -0.080 0.000 1.263 39 L HN 0.554 nan 8.230 nan 0.000 0.484 40 G N 0.297 109.089 108.800 -0.014 0.000 2.470 40 G HA2 -0.239 3.722 3.960 0.001 0.000 0.286 40 G HA3 -0.239 3.722 3.960 0.001 0.000 0.286 40 G C -0.131 174.767 174.900 -0.003 0.000 1.115 40 G CA -0.030 45.066 45.100 -0.007 0.000 1.122 40 G HN 0.362 nan 8.290 nan 0.000 0.522 41 Q N -0.567 119.237 119.800 0.008 0.000 2.418 41 Q HA 0.606 4.946 4.340 0.001 0.000 0.282 41 Q C 0.056 176.065 176.000 0.017 0.000 1.044 41 Q CA -0.879 54.933 55.803 0.014 0.000 0.813 41 Q CB 1.184 29.938 28.738 0.026 0.000 1.428 41 Q HN 0.205 nan 8.270 nan 0.000 0.402 42 N N 1.937 120.646 118.700 0.015 0.000 2.497 42 N HA 0.261 5.001 4.740 0.001 0.000 0.284 42 N C -2.377 173.141 175.510 0.014 0.000 1.459 42 N CA -0.753 52.305 53.050 0.014 0.000 0.899 42 N CB 0.935 39.427 38.487 0.009 0.000 1.316 42 N HN 0.398 nan 8.380 nan 0.000 0.500 43 P HA -0.009 nan 4.420 nan 0.000 0.267 43 P C 0.214 177.523 177.300 0.015 0.000 1.201 43 P CA 0.479 63.589 63.100 0.016 0.000 0.775 43 P CB 0.782 32.495 31.700 0.022 0.000 0.854 44 T N -0.178 114.382 114.554 0.011 0.000 2.952 44 T HA 0.158 4.508 4.350 0.001 0.000 0.286 44 T C 1.166 175.871 174.700 0.009 0.000 1.024 44 T CA -0.410 61.695 62.100 0.009 0.000 1.029 44 T CB 1.010 69.881 68.868 0.006 0.000 1.094 44 T HN 0.293 nan 8.240 nan 0.000 0.515 45 E N 1.675 121.880 120.200 0.008 0.000 2.219 45 E HA -0.080 4.270 4.350 0.001 0.000 0.198 45 E C 1.828 178.431 176.600 0.005 0.000 0.998 45 E CA 1.881 58.285 56.400 0.008 0.000 0.818 45 E CB -0.332 29.372 29.700 0.007 0.000 0.741 45 E HN 0.650 nan 8.360 nan 0.000 0.477 46 A N -0.090 122.732 122.820 0.003 0.000 1.984 46 A HA -0.021 4.300 4.320 0.001 0.000 0.214 46 A C 1.914 179.498 177.584 -0.001 0.000 1.173 46 A CA 0.902 52.940 52.037 0.001 0.000 0.673 46 A CB -0.200 18.800 19.000 0.000 0.000 0.830 46 A HN 0.208 nan 8.150 nan 0.000 0.453 47 E N 0.106 120.306 120.200 0.000 0.000 2.106 47 E HA -0.111 4.239 4.350 0.001 0.000 0.192 47 E C 1.832 178.430 176.600 -0.004 0.000 0.984 47 E CA 0.984 57.383 56.400 -0.002 0.000 0.806 47 E CB -0.227 29.473 29.700 0.000 0.000 0.750 47 E HN 0.611 nan 8.360 nan 0.000 0.458 48 L N 0.454 121.677 121.223 0.001 0.000 2.023 48 L HA -0.193 4.148 4.340 0.001 0.000 0.205 48 L C 2.695 179.563 176.870 -0.003 0.000 1.073 48 L CA 0.973 55.814 54.840 0.001 0.000 0.745 48 L CB -0.368 41.697 42.059 0.010 0.000 0.900 48 L HN 0.100 nan 8.230 nan 0.000 0.435 49 Q N 0.542 120.342 119.800 -0.001 0.000 2.124 49 Q HA -0.215 4.125 4.340 0.001 0.000 0.202 49 Q C 1.604 177.601 176.000 -0.005 0.000 0.977 49 Q CA 1.927 57.730 55.803 -0.001 0.000 0.850 49 Q CB -0.152 28.587 28.738 0.001 0.000 0.901 49 Q HN 0.410 nan 8.270 nan 0.000 0.429 50 D N -0.982 119.413 120.400 -0.007 0.000 2.183 50 D HA -0.078 4.562 4.640 0.001 0.000 0.203 50 D C 1.606 177.896 176.300 -0.016 0.000 0.969 50 D CA 0.823 54.817 54.000 -0.010 0.000 0.842 50 D CB -0.132 40.663 40.800 -0.009 0.000 0.957 50 D HN 0.292 nan 8.370 nan 0.000 0.484 51 M N -0.143 119.446 119.600 -0.019 0.000 2.229 51 M HA -0.060 4.421 4.480 0.001 0.000 0.264 51 M C 1.590 177.870 176.300 -0.033 0.000 1.063 51 M CA 1.095 56.377 55.300 -0.030 0.000 1.114 51 M CB 0.128 32.707 32.600 -0.034 0.000 1.387 51 M HN 0.003 nan 8.290 nan 0.000 0.420 52 I N 0.220 120.777 120.570 -0.022 0.000 2.286 52 I HA -0.297 3.874 4.170 0.001 0.000 0.245 52 I C 1.607 177.716 176.117 -0.014 0.000 1.104 52 I CA 1.384 62.674 61.300 -0.017 0.000 1.397 52 I CB -0.424 37.572 38.000 -0.005 0.000 1.072 52 I HN 0.391 nan 8.210 nan 0.000 0.417 53 N N 0.563 119.255 118.700 -0.012 0.000 2.309 53 N HA -0.216 4.524 4.740 0.001 0.000 0.182 53 N C 1.608 177.109 175.510 -0.015 0.000 1.018 53 N CA 0.955 53.999 53.050 -0.010 0.000 0.876 53 N CB -0.030 38.453 38.487 -0.008 0.000 0.972 53 N HN 0.444 nan 8.380 nan 0.000 0.434 54 E N 1.007 121.194 120.200 -0.022 0.000 2.358 54 E HA -0.086 4.264 4.350 0.001 0.000 0.195 54 E C 1.395 177.976 176.600 -0.032 0.000 1.010 54 E CA 0.764 57.148 56.400 -0.026 0.000 0.856 54 E CB 0.139 29.822 29.700 -0.030 0.000 0.795 54 E HN 0.311 nan 8.360 nan 0.000 0.504 55 V N -2.850 117.044 119.914 -0.034 0.000 3.556 55 V HA 0.204 4.325 4.120 0.001 0.000 0.287 55 V C 0.547 176.626 176.094 -0.026 0.000 1.422 55 V CA -0.021 62.255 62.300 -0.040 0.000 1.038 55 V CB 0.137 31.924 31.823 -0.059 0.000 0.850 55 V HN 0.019 nan 8.190 nan 0.000 0.437 56 D N 1.949 122.340 120.400 -0.015 0.000 2.545 56 D HA 0.478 5.118 4.640 0.001 0.000 0.227 56 D C 1.358 177.655 176.300 -0.005 0.000 1.150 56 D CA 0.757 54.755 54.000 -0.003 0.000 1.046 56 D CB 1.083 41.884 40.800 0.002 0.000 1.098 56 D HN 0.407 nan 8.370 nan 0.000 0.502 57 A N 3.252 126.067 122.820 -0.008 0.000 1.855 57 A HA -0.203 4.117 4.320 0.001 0.000 0.215 57 A C 1.740 179.322 177.584 -0.003 0.000 1.191 57 A CA 1.621 53.652 52.037 -0.009 0.000 0.613 57 A CB -0.301 18.691 19.000 -0.014 0.000 0.829 57 A HN 0.558 nan 8.150 nan 0.000 0.442 58 D N -1.687 118.714 120.400 0.002 0.000 2.348 58 D HA 0.222 4.863 4.640 0.001 0.000 0.216 58 D C 1.198 177.502 176.300 0.006 0.000 0.970 58 D CA 1.028 55.031 54.000 0.005 0.000 0.889 58 D CB -0.793 40.013 40.800 0.010 0.000 0.912 58 D HN 0.938 nan 8.370 nan 0.000 0.524 59 G N 1.323 110.127 108.800 0.006 0.000 2.176 59 G HA2 -0.335 3.625 3.960 0.001 0.000 0.252 59 G HA3 -0.335 3.625 3.960 0.001 0.000 0.252 59 G C 0.453 175.359 174.900 0.009 0.000 1.024 59 G CA 0.364 45.467 45.100 0.006 0.000 0.755 59 G HN 0.629 nan 8.290 nan 0.000 0.507 60 N N 0.328 119.036 118.700 0.014 0.000 2.327 60 N HA 0.365 5.106 4.740 0.001 0.000 0.231 60 N C 1.515 177.036 175.510 0.018 0.000 1.130 60 N CA 0.398 53.458 53.050 0.016 0.000 0.845 60 N CB -0.183 38.316 38.487 0.021 0.000 1.073 60 N HN 1.506 nan 8.380 nan 0.000 0.496 61 G N -1.019 107.790 108.800 0.015 0.000 2.212 61 G HA2 -0.270 3.690 3.960 0.001 0.000 0.267 61 G HA3 -0.270 3.690 3.960 0.001 0.000 0.267 61 G C -0.065 174.848 174.900 0.021 0.000 1.002 61 G CA 1.035 46.144 45.100 0.015 0.000 0.729 61 G HN 0.660 nan 8.290 nan 0.000 0.517 62 T N -0.621 113.950 114.554 0.029 0.000 2.853 62 T HA 0.579 4.929 4.350 0.001 0.000 0.311 62 T C -0.639 174.097 174.700 0.059 0.000 1.307 62 T CA -0.595 61.530 62.100 0.042 0.000 1.019 62 T CB 1.294 70.189 68.868 0.045 0.000 1.264 62 T HN 0.300 nan 8.240 nan 0.000 0.497 63 I N 3.903 124.524 120.570 0.086 0.000 2.354 63 I HA 0.292 4.462 4.170 0.001 0.000 0.286 63 I C -0.030 176.227 176.117 0.233 0.000 1.007 63 I CA -0.757 60.623 61.300 0.132 0.000 1.167 63 I CB 1.258 39.336 38.000 0.130 0.000 1.320 63 I HN 0.740 nan 8.210 nan 0.000 0.458 64 D N 4.444 124.956 120.400 0.187 0.000 2.433 64 D HA 0.048 4.688 4.640 0.001 0.000 0.255 64 D C 0.937 177.319 176.300 0.137 0.000 1.226 64 D CA -0.465 53.652 54.000 0.196 0.000 1.015 64 D CB 0.826 41.685 40.800 0.098 0.000 1.091 64 D HN 0.371 nan 8.370 nan 0.000 0.527 65 F N 0.534 120.293 119.950 -0.318 0.000 2.075 65 F HA 0.051 4.578 4.527 0.000 0.000 0.297 65 F C -1.079 174.644 175.800 -0.129 0.000 1.113 65 F CA 0.606 58.257 58.000 -0.583 0.000 1.218 65 F CB -1.416 37.075 39.000 -0.848 0.000 0.984 65 F HN 0.267 nan 8.300 nan 0.000 0.472 66 P HA -0.227 nan 4.420 nan 0.000 0.216 66 P C 1.301 178.488 177.300 -0.188 0.000 1.154 66 P CA 2.424 65.395 63.100 -0.215 0.000 0.865 66 P CB -0.127 31.530 31.700 -0.071 0.000 0.789 67 E N -1.881 118.268 120.200 -0.086 0.000 2.072 67 E HA -0.160 4.190 4.350 0.001 0.000 0.190 67 E C 1.841 178.402 176.600 -0.064 0.000 0.982 67 E CA 0.618 56.986 56.400 -0.053 0.000 0.803 67 E CB -0.677 29.027 29.700 0.008 0.000 0.755 67 E HN 0.185 nan 8.360 nan 0.000 0.453 68 F N 1.654 121.504 119.950 -0.167 0.000 2.154 68 F HA -0.239 4.288 4.527 0.001 0.000 0.301 68 F C 1.772 177.373 175.800 -0.333 0.000 1.087 68 F CA 1.280 59.171 58.000 -0.180 0.000 1.274 68 F CB -0.027 38.990 39.000 0.030 0.000 1.009 68 F HN -0.061 nan 8.300 nan 0.000 0.485 69 L N -0.276 120.694 121.223 -0.421 0.000 2.027 69 L HA -0.217 4.124 4.340 0.001 0.000 0.206 69 L C 2.701 179.319 176.870 -0.420 0.000 1.074 69 L CA 1.900 56.432 54.840 -0.514 0.000 0.745 69 L CB -1.323 40.464 42.059 -0.454 0.000 0.898 69 L HN 0.329 nan 8.230 nan 0.000 0.433 70 T N -2.872 111.502 114.554 -0.299 0.000 2.857 70 T HA -0.256 4.094 4.350 0.001 0.000 0.266 70 T C 1.854 176.408 174.700 -0.243 0.000 1.048 70 T CA 1.068 63.035 62.100 -0.222 0.000 1.139 70 T CB -0.341 68.436 68.868 -0.151 0.000 0.874 70 T HN 0.215 nan 8.240 nan 0.000 0.455 71 M N 0.097 119.527 119.600 -0.283 0.000 2.202 71 M HA 0.007 4.487 4.480 0.001 0.000 0.262 71 M C 0.789 176.881 176.300 -0.346 0.000 1.063 71 M CA 1.041 56.171 55.300 -0.283 0.000 1.097 71 M CB -0.459 31.968 32.600 -0.289 0.000 1.382 71 M HN 0.243 nan 8.290 nan 0.000 0.413 82 E N 1.702 121.946 120.200 0.074 0.000 2.358 82 E HA 0.067 4.418 4.350 0.001 0.000 0.195 82 E C 1.968 178.624 176.600 0.093 0.000 1.010 82 E CA 1.247 57.708 56.400 0.102 0.000 0.856 82 E CB -0.193 29.564 29.700 0.096 0.000 0.795 82 E HN 0.751 nan 8.360 nan 0.000 0.504 83 E N 0.556 120.791 120.200 0.059 0.000 2.153 83 E HA -0.202 4.148 4.350 0.001 0.000 0.194 83 E C 1.885 178.528 176.600 0.072 0.000 0.988 83 E CA 1.559 57.985 56.400 0.043 0.000 0.811 83 E CB -1.202 28.514 29.700 0.026 0.000 0.746 83 E HN 0.615 nan 8.360 nan 0.000 0.466 84 E N 0.581 120.836 120.200 0.091 0.000 2.072 84 E HA -0.029 4.322 4.350 0.001 0.000 0.191 84 E C 2.128 178.826 176.600 0.163 0.000 0.985 84 E CA 1.200 57.668 56.400 0.114 0.000 0.801 84 E CB -0.648 29.121 29.700 0.115 0.000 0.750 84 E HN 0.696 nan 8.360 nan 0.000 0.452 85 I N -0.019 120.667 120.570 0.193 0.000 2.286 85 I HA -0.249 3.921 4.170 0.001 0.000 0.248 85 I C 2.827 179.145 176.117 0.335 0.000 1.115 85 I CA 1.274 62.742 61.300 0.281 0.000 1.392 85 I CB -0.169 38.005 38.000 0.289 0.000 1.065 85 I HN 0.183 nan 8.210 nan 0.000 0.418 86 R N 0.490 121.130 120.500 0.233 0.000 2.093 86 R HA -0.128 4.212 4.340 0.001 0.000 0.224 86 R C 2.055 178.446 176.300 0.152 0.000 1.101 86 R CA 1.024 57.211 56.100 0.144 0.000 0.979 86 R CB -0.416 29.837 30.300 -0.078 0.000 0.877 86 R HN 0.468 nan 8.270 nan 0.000 0.441 87 E N 0.746 121.013 120.200 0.112 0.000 2.274 87 E HA -0.064 4.287 4.350 0.001 0.000 0.194 87 E C 1.755 178.403 176.600 0.080 0.000 0.996 87 E CA 0.707 57.153 56.400 0.076 0.000 0.840 87 E CB 0.119 29.852 29.700 0.055 0.000 0.772 87 E HN 0.276 nan 8.360 nan 0.000 0.491 88 A N 0.734 123.644 122.820 0.149 0.000 1.873 88 A HA -0.164 4.156 4.320 0.001 0.000 0.215 88 A C 1.939 179.611 177.584 0.147 0.000 1.186 88 A CA 1.134 53.279 52.037 0.180 0.000 0.616 88 A CB -0.849 18.346 19.000 0.324 0.000 0.823 88 A HN 0.510 nan 8.150 nan 0.000 0.442 89 F N 0.547 120.440 119.950 -0.095 0.000 2.161 89 F HA -0.128 4.399 4.527 0.001 0.000 0.300 89 F C 2.181 177.935 175.800 -0.076 0.000 1.089 89 F CA 1.858 59.658 58.000 -0.334 0.000 1.282 89 F CB -0.238 38.551 39.000 -0.352 0.000 1.010 89 F HN 0.157 nan 8.300 nan 0.000 0.485 90 R N -0.437 119.994 120.500 -0.115 0.000 2.280 90 R HA -0.037 4.303 4.340 0.001 0.000 0.207 90 R C 1.857 178.040 176.300 -0.195 0.000 1.043 90 R CA 0.856 56.850 56.100 -0.177 0.000 1.006 90 R CB -0.179 30.096 30.300 -0.041 0.000 0.885 90 R HN 0.284 nan 8.270 nan 0.000 0.467 91 V N -0.204 119.578 119.914 -0.220 0.000 2.488 91 V HA -0.151 3.969 4.120 0.001 0.000 0.246 91 V C 1.467 177.361 176.094 -0.333 0.000 1.046 91 V CA 1.409 63.540 62.300 -0.281 0.000 1.053 91 V CB -0.404 31.202 31.823 -0.361 0.000 0.679 91 V HN 0.203 nan 8.190 nan 0.000 0.458 92 F N -0.440 119.403 119.950 -0.179 0.000 2.234 92 F HA 0.047 4.575 4.527 0.001 0.000 0.296 92 F C 1.398 177.041 175.800 -0.261 0.000 1.089 92 F CA 0.732 58.627 58.000 -0.175 0.000 1.343 92 F CB -0.143 38.762 39.000 -0.158 0.000 1.040 92 F HN 0.074 nan 8.300 nan 0.000 0.498 93 D N 0.874 121.108 120.400 -0.276 0.000 2.508 93 D HA 0.054 4.695 4.640 0.001 0.000 0.224 93 D C 1.087 177.296 176.300 -0.151 0.000 1.171 93 D CA 0.157 53.991 54.000 -0.276 0.000 1.006 93 D CB 0.335 40.847 40.800 -0.481 0.000 1.073 93 D HN 0.168 nan 8.370 nan 0.000 0.513 94 K N 0.783 121.120 120.400 -0.105 0.000 1.969 94 K HA -0.178 4.142 4.320 0.001 0.000 0.216 94 K C 1.593 178.148 176.600 -0.075 0.000 1.048 94 K CA 1.772 57.997 56.287 -0.103 0.000 0.948 94 K CB 0.154 32.573 32.500 -0.136 0.000 0.726 94 K HN 0.349 nan 8.250 nan 0.000 0.442 95 D N -0.973 119.395 120.400 -0.054 0.000 2.317 95 D HA -0.036 4.604 4.640 0.001 0.000 0.211 95 D C 0.866 177.160 176.300 -0.011 0.000 0.966 95 D CA 1.094 55.076 54.000 -0.030 0.000 0.876 95 D CB -0.028 40.760 40.800 -0.020 0.000 0.927 95 D HN 0.362 nan 8.370 nan 0.000 0.519 96 G N 1.715 110.510 108.800 -0.008 0.000 2.212 96 G HA2 -0.319 3.642 3.960 0.001 0.000 0.255 96 G HA3 -0.319 3.642 3.960 0.001 0.000 0.255 96 G C 0.368 175.315 174.900 0.077 0.000 1.062 96 G CA 0.350 45.462 45.100 0.020 0.000 0.815 96 G HN 0.554 nan 8.290 nan 0.000 0.497 97 N N -0.017 118.747 118.700 0.107 0.000 2.515 97 N HA 0.375 5.115 4.740 0.001 0.000 0.191 97 N C 1.724 177.426 175.510 0.321 0.000 1.182 97 N CA 0.870 54.007 53.050 0.145 0.000 0.879 97 N CB 0.056 38.592 38.487 0.081 0.000 0.984 97 N HN 1.668 nan 8.380 nan 0.000 0.453 98 G N -1.613 107.410 108.800 0.372 0.000 2.136 98 G HA2 -0.242 3.718 3.960 0.001 0.000 0.242 98 G HA3 -0.242 3.718 3.960 0.001 0.000 0.242 98 G C -0.528 174.758 174.900 0.645 0.000 0.989 98 G CA 0.083 45.506 45.100 0.538 0.000 0.682 98 G HN 0.323 nan 8.290 nan 0.000 0.522 99 F N -0.566 119.555 119.950 0.286 0.000 2.596 99 F HA 0.622 5.149 4.527 0.001 0.000 0.311 99 F C 0.110 175.989 175.800 0.131 0.000 1.116 99 F CA -1.222 56.929 58.000 0.252 0.000 0.957 99 F CB 1.563 40.649 39.000 0.143 0.000 1.250 99 F HN -0.018 nan 8.300 nan 0.000 0.444 100 I N 2.989 123.704 120.570 0.242 0.000 2.312 100 I HA 0.339 4.510 4.170 0.001 0.000 0.290 100 I C 0.234 176.434 176.117 0.138 0.000 1.008 100 I CA -0.362 61.013 61.300 0.125 0.000 1.226 100 I CB 1.265 39.307 38.000 0.071 0.000 1.371 100 I HN 0.623 nan 8.210 nan 0.000 0.468 101 S N 4.742 120.510 115.700 0.114 0.000 2.686 101 S HA 0.514 4.984 4.470 0.001 0.000 0.270 101 S C 1.246 175.891 174.600 0.074 0.000 1.194 101 S CA -0.158 58.099 58.200 0.096 0.000 0.990 101 S CB 1.591 64.838 63.200 0.078 0.000 1.029 101 S HN 0.668 nan 8.310 nan 0.000 0.560 102 A N 0.538 123.395 122.820 0.062 0.000 1.969 102 A HA 0.240 4.561 4.320 0.001 0.000 0.218 102 A C 2.271 179.890 177.584 0.059 0.000 1.169 102 A CA 1.482 53.550 52.037 0.051 0.000 0.635 102 A CB -1.563 17.461 19.000 0.041 0.000 0.810 102 A HN 1.274 nan 8.150 nan 0.000 0.445 103 A N -0.482 122.374 122.820 0.059 0.000 2.014 103 A HA -0.054 4.267 4.320 0.001 0.000 0.218 103 A C 1.881 179.520 177.584 0.092 0.000 1.163 103 A CA 1.414 53.490 52.037 0.066 0.000 0.652 103 A CB -0.277 18.752 19.000 0.050 0.000 0.808 103 A HN 0.626 nan 8.150 nan 0.000 0.449 104 E N -0.959 119.295 120.200 0.090 0.000 2.102 104 E HA -0.037 4.314 4.350 0.001 0.000 0.190 104 E C 1.859 178.567 176.600 0.181 0.000 0.971 104 E CA 0.606 57.072 56.400 0.110 0.000 0.821 104 E CB -0.142 29.602 29.700 0.072 0.000 0.777 104 E HN 0.454 nan 8.360 nan 0.000 0.460 105 L N 1.630 122.944 121.223 0.151 0.000 2.046 105 L HA -0.160 4.181 4.340 0.001 0.000 0.208 105 L C 2.345 179.307 176.870 0.153 0.000 1.077 105 L CA 1.696 56.633 54.840 0.162 0.000 0.747 105 L CB -0.317 41.779 42.059 0.062 0.000 0.896 105 L HN -0.087 nan 8.230 nan 0.000 0.432 106 R N -1.300 119.268 120.500 0.115 0.000 2.127 106 R HA -0.232 4.109 4.340 0.001 0.000 0.238 106 R C 2.487 178.846 176.300 0.099 0.000 1.134 106 R CA 1.845 57.998 56.100 0.089 0.000 0.975 106 R CB -0.949 29.392 30.300 0.069 0.000 0.865 106 R HN 0.643 nan 8.270 nan 0.000 0.447 107 H N -0.451 118.653 119.070 0.056 0.000 2.357 107 H HA -0.020 4.537 4.556 0.001 0.000 0.301 107 H C 1.613 176.967 175.328 0.044 0.000 1.082 107 H CA 2.006 58.079 56.048 0.041 0.000 1.342 107 H CB 0.307 30.088 29.762 0.032 0.000 1.389 107 H HN 0.160 nan 8.280 nan 0.000 0.511 108 V N 0.823 120.853 119.914 0.193 0.000 2.488 108 V HA -0.218 3.903 4.120 0.001 0.000 0.246 108 V C 2.670 178.814 176.094 0.084 0.000 1.046 108 V CA 1.276 63.656 62.300 0.133 0.000 1.053 108 V CB -0.481 31.477 31.823 0.226 0.000 0.679 108 V HN 0.239 nan 8.190 nan 0.000 0.458 109 M N 1.240 120.907 119.600 0.112 0.000 2.065 109 M HA -0.172 4.309 4.480 0.001 0.000 0.259 109 M C 2.375 178.674 176.300 -0.003 0.000 1.069 109 M CA 2.712 58.049 55.300 0.061 0.000 1.110 109 M CB -1.161 31.473 32.600 0.056 0.000 1.328 109 M HN 0.593 nan 8.290 nan 0.000 0.405 110 T N -2.909 111.624 114.554 -0.036 0.000 2.985 110 T HA 0.000 4.351 4.350 0.001 0.000 0.266 110 T C 1.696 176.333 174.700 -0.105 0.000 1.076 110 T CA 1.235 63.294 62.100 -0.069 0.000 1.135 110 T CB -0.715 68.107 68.868 -0.076 0.000 0.890 110 T HN 0.440 nan 8.240 nan 0.000 0.480 111 N N 1.166 119.778 118.700 -0.147 0.000 2.142 111 N HA 0.058 4.799 4.740 0.001 0.000 0.186 111 N C 1.765 177.223 175.510 -0.088 0.000 1.023 111 N CA 0.998 53.965 53.050 -0.139 0.000 0.852 111 N CB -0.215 38.178 38.487 -0.158 0.000 0.998 111 N HN 0.340 nan 8.380 nan 0.000 0.424 112 L N -0.179 121.001 121.223 -0.070 0.000 2.275 112 L HA -0.041 4.299 4.340 0.001 0.000 0.215 112 L C 1.482 178.312 176.870 -0.067 0.000 1.119 112 L CA 0.857 55.655 54.840 -0.071 0.000 0.790 112 L CB -0.125 41.905 42.059 -0.048 0.000 0.919 112 L HN 0.372 nan 8.230 nan 0.000 0.443 113 G N -1.124 107.643 108.800 -0.054 0.000 2.184 113 G HA2 -0.169 3.791 3.960 0.001 0.000 0.206 113 G HA3 -0.169 3.791 3.960 0.001 0.000 0.206 113 G C 0.028 174.908 174.900 -0.034 0.000 0.995 113 G CA -0.535 44.537 45.100 -0.046 0.000 0.651 113 G HN 0.230 nan 8.290 nan 0.000 0.511 114 E N 1.214 121.398 120.200 -0.026 0.000 2.344 114 E HA 0.318 4.669 4.350 0.001 0.000 0.270 114 E C 0.017 176.608 176.600 -0.014 0.000 1.021 114 E CA 0.183 56.574 56.400 -0.015 0.000 0.887 114 E CB 0.881 30.580 29.700 -0.002 0.000 0.997 114 E HN 0.201 nan 8.360 nan 0.000 0.429 115 K N 3.454 123.847 120.400 -0.012 0.000 2.293 115 K HA 0.417 4.738 4.320 0.001 0.000 0.267 115 K C -0.386 176.210 176.600 -0.007 0.000 1.010 115 K CA -0.784 55.496 56.287 -0.011 0.000 0.875 115 K CB 0.783 33.276 32.500 -0.012 0.000 1.106 115 K HN 0.270 nan 8.250 nan 0.000 0.450 116 L N -1.020 120.201 121.223 -0.004 0.000 2.775 116 L HA 0.485 4.826 4.340 0.001 0.000 0.263 116 L C -0.042 176.828 176.870 0.001 0.000 1.017 116 L CA -1.026 53.813 54.840 -0.002 0.000 0.891 116 L CB 0.491 42.550 42.059 -0.000 0.000 1.482 116 L HN 0.503 nan 8.230 nan 0.000 0.410 117 T N -3.800 110.755 114.554 0.002 0.000 2.874 117 T HA 0.377 4.727 4.350 0.001 0.000 0.281 117 T C 0.519 175.223 174.700 0.007 0.000 0.994 117 T CA 0.325 62.427 62.100 0.004 0.000 1.015 117 T CB 1.230 70.099 68.868 0.003 0.000 1.028 117 T HN 0.794 nan 8.240 nan 0.000 0.523 118 D N -0.048 120.358 120.400 0.010 0.000 2.219 118 D HA -0.082 4.558 4.640 0.001 0.000 0.205 118 D C 1.826 178.132 176.300 0.011 0.000 0.970 118 D CA 1.141 55.149 54.000 0.013 0.000 0.851 118 D CB 0.011 40.820 40.800 0.015 0.000 0.943 118 D HN 0.775 nan 8.370 nan 0.000 0.488 119 E N 0.236 120.440 120.200 0.007 0.000 2.038 119 E HA -0.226 4.124 4.350 0.001 0.000 0.195 119 E C 2.036 178.638 176.600 0.004 0.000 1.000 119 E CA 1.173 57.577 56.400 0.005 0.000 0.803 119 E CB -0.101 29.601 29.700 0.003 0.000 0.750 119 E HN 0.380 nan 8.360 nan 0.000 0.448 120 E N 0.232 120.433 120.200 0.002 0.000 2.051 120 E HA -0.179 4.172 4.350 0.001 0.000 0.192 120 E C 2.164 178.765 176.600 0.000 0.000 0.991 120 E CA 1.282 57.681 56.400 -0.001 0.000 0.799 120 E CB 0.032 29.731 29.700 -0.002 0.000 0.748 120 E HN 0.039 nan 8.360 nan 0.000 0.449 121 V N 1.686 121.604 119.914 0.006 0.000 2.287 121 V HA -0.286 3.835 4.120 0.001 0.000 0.248 121 V C 1.740 177.839 176.094 0.008 0.000 1.053 121 V CA 2.014 64.319 62.300 0.009 0.000 1.027 121 V CB -0.478 31.356 31.823 0.020 0.000 0.646 121 V HN 0.263 nan 8.190 nan 0.000 0.447 122 D N -0.502 119.904 120.400 0.011 0.000 2.149 122 D HA -0.186 4.455 4.640 0.001 0.000 0.198 122 D C 2.224 178.527 176.300 0.006 0.000 0.990 122 D CA 1.359 55.366 54.000 0.012 0.000 0.839 122 D CB -0.134 40.674 40.800 0.013 0.000 0.948 122 D HN 0.573 nan 8.370 nan 0.000 0.460 123 E N -0.128 120.072 120.200 0.000 0.000 2.106 123 E HA -0.129 4.222 4.350 0.001 0.000 0.192 123 E C 2.132 178.725 176.600 -0.012 0.000 0.984 123 E CA 0.437 56.834 56.400 -0.005 0.000 0.806 123 E CB 0.016 29.712 29.700 -0.006 0.000 0.750 123 E HN 0.219 nan 8.360 nan 0.000 0.458 124 M N 0.490 120.081 119.600 -0.015 0.000 2.067 124 M HA -0.177 4.304 4.480 0.001 0.000 0.260 124 M C 2.262 178.543 176.300 -0.031 0.000 1.069 124 M CA 1.270 56.553 55.300 -0.028 0.000 1.117 124 M CB -0.094 32.486 32.600 -0.033 0.000 1.334 124 M HN 0.191 nan 8.290 nan 0.000 0.407 125 I N -0.692 119.868 120.570 -0.017 0.000 2.264 125 I HA -0.343 3.827 4.170 0.001 0.000 0.248 125 I C 2.548 178.665 176.117 -0.001 0.000 1.111 125 I CA 1.375 62.671 61.300 -0.007 0.000 1.382 125 I CB -0.910 37.099 38.000 0.015 0.000 1.060 125 I HN 0.417 nan 8.210 nan 0.000 0.418 126 R N 1.009 121.509 120.500 -0.000 0.000 2.066 126 R HA -0.154 4.186 4.340 0.001 0.000 0.232 126 R C 2.037 178.332 176.300 -0.008 0.000 1.131 126 R CA 1.258 57.360 56.100 0.002 0.000 0.955 126 R CB -0.023 30.278 30.300 0.003 0.000 0.851 126 R HN 0.362 nan 8.270 nan 0.000 0.432 127 E N -0.260 119.929 120.200 -0.019 0.000 2.204 127 E HA -0.129 4.221 4.350 0.001 0.000 0.194 127 E C 1.572 178.149 176.600 -0.038 0.000 0.989 127 E CA 1.054 57.438 56.400 -0.027 0.000 0.824 127 E CB 0.107 29.788 29.700 -0.033 0.000 0.756 127 E HN 0.384 nan 8.360 nan 0.000 0.477 128 A N 1.112 123.906 122.820 -0.044 0.000 2.095 128 A HA -0.057 4.263 4.320 0.001 0.000 0.212 128 A C 0.984 178.544 177.584 -0.039 0.000 1.162 128 A CA 0.048 52.049 52.037 -0.059 0.000 0.753 128 A CB 0.135 19.085 19.000 -0.083 0.000 0.840 128 A HN -0.016 nan 8.150 nan 0.000 0.468 129 D N 0.412 120.803 120.400 -0.016 0.000 2.383 129 D HA 0.269 4.910 4.640 0.001 0.000 0.245 129 D C 0.894 177.196 176.300 0.004 0.000 1.263 129 D CA -0.085 53.918 54.000 0.004 0.000 0.936 129 D CB -0.112 40.706 40.800 0.030 0.000 1.053 129 D HN 0.359 nan 8.370 nan 0.000 0.507 130 I N 1.985 122.552 120.570 -0.004 0.000 2.439 130 I HA -0.173 3.997 4.170 0.001 0.000 0.251 130 I C 1.601 177.725 176.117 0.012 0.000 1.139 130 I CA 0.895 62.192 61.300 -0.004 0.000 1.438 130 I CB -0.036 37.955 38.000 -0.016 0.000 1.085 130 I HN 0.392 nan 8.210 nan 0.000 0.427 131 D N 0.251 120.668 120.400 0.029 0.000 2.346 131 D HA 0.057 4.697 4.640 0.001 0.000 0.206 131 D C 1.468 177.795 176.300 0.045 0.000 1.001 131 D CA 0.773 54.797 54.000 0.041 0.000 0.871 131 D CB 0.015 40.852 40.800 0.061 0.000 0.943 131 D HN 0.255 nan 8.370 nan 0.000 0.518 132 G N 1.386 110.215 108.800 0.049 0.000 2.165 132 G HA2 -0.223 3.738 3.960 0.001 0.000 0.226 132 G HA3 -0.223 3.738 3.960 0.001 0.000 0.226 132 G C 0.307 175.239 174.900 0.053 0.000 1.035 132 G CA 0.321 45.447 45.100 0.043 0.000 0.744 132 G HN 0.532 nan 8.290 nan 0.000 0.501 133 D N -0.649 119.799 120.400 0.081 0.000 2.340 133 D HA 0.376 5.016 4.640 0.001 0.000 0.217 133 D C 1.777 178.129 176.300 0.086 0.000 1.081 133 D CA 0.488 54.538 54.000 0.084 0.000 0.842 133 D CB -0.370 40.501 40.800 0.117 0.000 0.934 133 D HN 1.543 nan 8.370 nan 0.000 0.511 134 G N -0.223 108.626 108.800 0.083 0.000 2.176 134 G HA2 -0.287 3.674 3.960 0.001 0.000 0.253 134 G HA3 -0.287 3.674 3.960 0.001 0.000 0.253 134 G C 0.151 175.113 174.900 0.104 0.000 0.979 134 G CA 0.413 45.558 45.100 0.075 0.000 0.641 134 G HN 0.527 nan 8.290 nan 0.000 0.530 135 Q N -1.638 118.260 119.800 0.164 0.000 2.605 135 Q HA 0.709 5.049 4.340 0.001 0.000 0.296 135 Q C -0.901 175.215 176.000 0.195 0.000 1.056 135 Q CA -0.888 55.048 55.803 0.221 0.000 0.778 135 Q CB 2.953 31.911 28.738 0.368 0.000 1.497 135 Q HN 0.303 nan 8.270 nan 0.000 0.443 136 V N 2.636 122.640 119.914 0.151 0.000 2.376 136 V HA 0.329 4.449 4.120 0.001 0.000 0.287 136 V C -0.605 175.436 176.094 -0.088 0.000 1.015 136 V CA -0.929 61.399 62.300 0.047 0.000 0.834 136 V CB 0.832 32.711 31.823 0.094 0.000 1.001 136 V HN 0.790 nan 8.190 nan 0.000 0.428 137 N N 3.111 121.560 118.700 -0.417 0.000 2.379 137 N HA 0.121 4.861 4.740 0.001 0.000 0.260 137 N C 0.841 176.049 175.510 -0.502 0.000 1.254 137 N CA -0.554 52.041 53.050 -0.758 0.000 0.958 137 N CB 0.522 38.420 38.487 -0.981 0.000 1.208 137 N HN 0.532 nan 8.380 nan 0.000 0.532 138 Y N -0.489 119.279 120.300 -0.887 0.000 2.242 138 Y HA -0.150 4.401 4.550 0.001 0.000 0.291 138 Y C 2.164 177.817 175.900 -0.411 0.000 1.137 138 Y CA 2.178 59.639 58.100 -1.065 0.000 1.181 138 Y CB -0.103 37.704 38.460 -1.088 0.000 0.989 138 Y HN 0.823 nan 8.280 nan 0.000 0.527 139 E N -0.220 119.796 120.200 -0.307 0.000 2.072 139 E HA -0.222 4.129 4.350 0.001 0.000 0.191 139 E C 1.724 178.183 176.600 -0.236 0.000 0.985 139 E CA 1.635 57.886 56.400 -0.248 0.000 0.801 139 E CB -0.512 29.142 29.700 -0.077 0.000 0.750 139 E HN 0.623 nan 8.360 nan 0.000 0.452 140 E N -0.034 120.055 120.200 -0.185 0.000 2.268 140 E HA -0.109 4.242 4.350 0.001 0.000 0.195 140 E C 1.604 178.129 176.600 -0.125 0.000 0.995 140 E CA 0.801 57.123 56.400 -0.130 0.000 0.836 140 E CB -0.212 29.431 29.700 -0.095 0.000 0.763 140 E HN 0.333 nan 8.360 nan 0.000 0.491 141 F N 0.409 120.167 119.950 -0.320 0.000 2.186 141 F HA -0.171 4.356 4.527 0.001 0.000 0.299 141 F C 1.901 177.526 175.800 -0.291 0.000 1.090 141 F CA 0.883 58.715 58.000 -0.281 0.000 1.307 141 F CB 0.179 39.008 39.000 -0.286 0.000 1.019 141 F HN -0.177 nan 8.300 nan 0.000 0.489 142 V N -0.269 119.516 119.914 -0.215 0.000 2.591 142 V HA -0.231 3.890 4.120 0.001 0.000 0.249 142 V C 2.185 178.170 176.094 -0.182 0.000 1.053 142 V CA 2.150 64.323 62.300 -0.211 0.000 1.068 142 V CB -0.933 30.730 31.823 -0.267 0.000 0.689 142 V HN 0.416 nan 8.190 nan 0.000 0.462 143 T N -0.482 113.969 114.554 -0.172 0.000 2.788 143 T HA -0.222 4.128 4.350 0.001 0.000 0.268 143 T C 1.862 176.479 174.700 -0.138 0.000 1.044 143 T CA 1.610 63.632 62.100 -0.129 0.000 1.139 143 T CB -0.298 68.506 68.868 -0.107 0.000 0.867 143 T HN 0.241 nan 8.240 nan 0.000 0.454 144 M N 1.370 120.859 119.600 -0.185 0.000 2.066 144 M HA 0.119 4.600 4.480 0.001 0.000 0.259 144 M C 2.315 178.504 176.300 -0.185 0.000 1.074 144 M CA 1.438 56.623 55.300 -0.192 0.000 1.114 144 M CB -0.930 31.516 32.600 -0.256 0.000 1.306 144 M HN 0.168 nan 8.290 nan 0.000 0.411 145 M N -0.746 118.712 119.600 -0.237 0.000 2.164 145 M HA -0.320 4.160 4.480 0.001 0.000 0.251 145 M C 1.175 177.400 176.300 -0.126 0.000 1.087 145 M CA 2.463 57.650 55.300 -0.188 0.000 1.071 145 M CB -0.454 32.039 32.600 -0.178 0.000 1.347 145 M HN 0.410 nan 8.290 nan 0.000 0.399 146 T N -0.653 113.837 114.554 -0.108 0.000 3.057 146 T HA 0.221 4.572 4.350 0.001 0.000 0.254 146 T C 1.138 175.800 174.700 -0.064 0.000 1.094 146 T CA 0.541 62.596 62.100 -0.075 0.000 1.088 146 T CB -0.317 68.514 68.868 -0.061 0.000 0.934 146 T HN 0.579 nan 8.240 nan 0.000 0.497 147 S N 0.000 115.656 115.700 -0.073 0.000 2.498 147 S HA 0.000 4.470 4.470 0.001 0.000 0.327 147 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 147 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517