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 2j9r_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMYLINQNG WIEVICGSMF SGKSEELIRR VRRTQFAKQH AIVFKPCXXX DATA SEQUENCE XXXXXXXXXX XXXXVKAVPV SASKDIFKHI TEEMDVIAID EVQFFDGDIV DATA SEQUENCE EVVQVLANRG YRVIVAGLDQ DFRGLPFGQV PQLMAIAEHV TKLQAVCSAC DATA SEQUENCE GSPASRTQRL IDGEPAAFDD PIILVGASES YEPRCRHCHA VPTKQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.629 174.600 0.049 0.000 1.055 -1 S CA 0.000 58.257 58.200 0.095 0.000 1.107 -1 S CB 0.000 63.243 63.200 0.072 0.000 0.593 0 H N 0.320 119.407 119.070 0.028 0.000 2.499 0 H HA 0.583 5.142 4.556 0.005 0.000 0.340 0 H C -0.556 174.806 175.328 0.058 0.000 1.148 0 H CA -0.659 55.410 56.048 0.036 0.000 1.215 0 H CB 1.703 31.482 29.762 0.029 0.000 1.529 0 H HN 0.410 nan 8.280 nan 0.000 0.510 1 M N 2.968 122.657 119.600 0.147 0.000 2.423 1 M HA 0.247 4.730 4.480 0.005 0.000 0.335 1 M C -1.683 174.749 176.300 0.220 0.000 1.177 1 M CA -0.537 54.843 55.300 0.133 0.000 1.038 1 M CB 0.816 33.458 32.600 0.069 0.000 1.641 1 M HN 0.604 nan 8.290 nan 0.000 0.455 2 Y N 6.115 126.438 120.300 0.037 0.000 2.298 2 Y HA 0.526 5.079 4.550 0.005 0.000 0.322 2 Y C -1.977 173.935 175.900 0.021 0.000 1.138 2 Y CA -1.392 56.727 58.100 0.032 0.000 1.127 2 Y CB 1.058 39.538 38.460 0.033 0.000 1.178 2 Y HN 0.719 nan 8.280 nan 0.000 0.428 3 L N 5.900 127.241 121.223 0.198 0.000 2.265 3 L HA 0.550 4.893 4.340 0.005 0.000 0.288 3 L C -0.573 176.293 176.870 -0.007 0.000 1.058 3 L CA -0.829 54.011 54.840 -0.001 0.000 0.809 3 L CB 1.198 43.276 42.059 0.031 0.000 1.179 3 L HN 0.537 nan 8.230 nan 0.000 0.429 4 I N 3.758 124.187 120.570 -0.235 0.000 2.421 4 I HA 0.078 4.251 4.170 0.005 0.000 0.291 4 I C 0.252 176.374 176.117 0.009 0.000 1.089 4 I CA -0.001 61.217 61.300 -0.137 0.000 1.354 4 I CB -0.105 37.748 38.000 -0.245 0.000 1.413 4 I HN 0.637 nan 8.210 nan 0.000 0.513 5 N N 6.930 125.689 118.700 0.098 0.000 2.441 5 N HA 0.097 4.840 4.740 0.005 0.000 0.251 5 N C -0.140 175.406 175.510 0.060 0.000 1.242 5 N CA -0.068 53.032 53.050 0.082 0.000 0.898 5 N CB 0.644 39.195 38.487 0.107 0.000 1.100 5 N HN 0.581 nan 8.380 nan 0.000 0.443 6 Q N 0.489 120.319 119.800 0.050 0.000 2.169 6 Q HA 0.264 4.607 4.340 0.005 0.000 0.234 6 Q C -0.122 175.928 176.000 0.084 0.000 0.980 6 Q CA -0.681 55.150 55.803 0.046 0.000 0.941 6 Q CB 0.784 29.529 28.738 0.011 0.000 1.199 6 Q HN 0.380 nan 8.270 nan 0.000 0.496 7 N N 0.522 119.282 118.700 0.100 0.000 2.843 7 N HA 0.125 4.868 4.740 0.005 0.000 0.284 7 N C -0.253 175.434 175.510 0.295 0.000 1.274 7 N CA -0.013 53.134 53.050 0.161 0.000 1.045 7 N CB -0.168 38.391 38.487 0.119 0.000 1.370 7 N HN 0.586 nan 8.380 nan 0.000 0.525 8 G N -0.308 108.632 108.800 0.234 0.000 2.611 8 G HA2 0.362 4.325 3.960 0.005 0.000 0.273 8 G HA3 0.362 4.325 3.960 0.005 0.000 0.273 8 G C -0.384 174.786 174.900 0.450 0.000 1.305 8 G CA -0.352 44.892 45.100 0.241 0.000 1.010 8 G HN 0.450 nan 8.290 nan 0.000 0.509 9 W N -2.051 119.299 121.300 0.083 0.000 2.937 9 W HA 0.662 5.325 4.660 0.004 0.000 0.360 9 W C -1.719 174.851 176.519 0.085 0.000 1.215 9 W CA -1.262 56.129 57.345 0.078 0.000 1.183 9 W CB 0.786 30.301 29.460 0.091 0.000 1.458 9 W HN 0.457 nan 8.180 nan 0.000 0.574 10 I N 1.888 122.611 120.570 0.254 0.000 2.474 10 I HA 0.365 4.538 4.170 0.005 0.000 0.294 10 I C -0.614 175.666 176.117 0.273 0.000 1.005 10 I CA -1.049 60.327 61.300 0.126 0.000 1.113 10 I CB 1.909 39.958 38.000 0.082 0.000 1.289 10 I HN 0.430 nan 8.210 nan 0.000 0.436 11 E N 5.083 125.390 120.200 0.177 0.000 2.191 11 E HA 0.502 4.855 4.350 0.005 0.000 0.263 11 E C -1.304 175.351 176.600 0.092 0.000 0.881 11 E CA -0.695 55.834 56.400 0.214 0.000 0.757 11 E CB 2.856 32.685 29.700 0.214 0.000 1.147 11 E HN 0.226 nan 8.360 nan 0.000 0.414 12 V N 4.772 124.739 119.914 0.087 0.000 2.427 12 V HA 0.404 4.527 4.120 0.005 0.000 0.286 12 V C -0.154 175.957 176.094 0.028 0.000 1.034 12 V CA -0.530 61.789 62.300 0.032 0.000 0.893 12 V CB 1.093 32.928 31.823 0.022 0.000 0.982 12 V HN 0.592 nan 8.190 nan 0.000 0.452 13 I N 5.481 126.050 120.570 -0.002 0.000 2.389 13 I HA 0.647 4.820 4.170 0.005 0.000 0.288 13 I C -0.066 176.034 176.117 -0.028 0.000 0.999 13 I CA -0.270 61.025 61.300 -0.007 0.000 1.129 13 I CB 1.455 39.446 38.000 -0.014 0.000 1.288 13 I HN 0.840 nan 8.210 nan 0.000 0.444 14 C N 3.114 122.402 119.300 -0.020 0.000 3.323 14 C HA 1.073 5.536 4.460 0.005 0.000 0.324 14 C C 0.029 175.007 174.990 -0.021 0.000 1.428 14 C CA -0.378 58.620 59.018 -0.032 0.000 1.368 14 C CB 1.178 28.903 27.740 -0.025 0.000 1.731 14 C HN 1.178 nan 8.230 nan 0.000 0.455 15 G N 0.549 109.335 108.800 -0.024 0.000 2.359 15 G HA2 0.537 4.500 3.960 0.005 0.000 0.314 15 G HA3 0.537 4.500 3.960 0.005 0.000 0.314 15 G C -0.601 174.288 174.900 -0.018 0.000 1.364 15 G CA 0.108 45.202 45.100 -0.011 0.000 0.978 15 G HN 2.341 nan 8.290 nan 0.000 0.615 16 S N -0.293 115.408 115.700 0.002 0.000 2.587 16 S HA 0.510 4.983 4.470 0.005 0.000 0.260 16 S C 1.159 175.735 174.600 -0.040 0.000 1.353 16 S CA 0.088 58.293 58.200 0.008 0.000 0.995 16 S CB 0.355 63.584 63.200 0.049 0.000 0.912 16 S HN 0.764 nan 8.310 nan 0.000 0.568 17 M N 1.003 120.538 119.600 -0.108 0.000 2.247 17 M HA 0.118 4.601 4.480 0.005 0.000 0.318 17 M C 0.014 176.206 176.300 -0.181 0.000 1.054 17 M CA 0.999 56.076 55.300 -0.372 0.000 1.117 17 M CB -0.792 31.386 32.600 -0.704 0.000 1.515 17 M HN 0.907 nan 8.290 nan 0.000 0.442 18 F N -1.720 118.226 119.950 -0.007 0.000 2.656 18 F HA -0.321 4.209 4.527 0.005 0.000 0.381 18 F C 1.736 177.540 175.800 0.005 0.000 0.603 18 F CA 0.614 58.619 58.000 0.008 0.000 1.335 18 F CB -1.988 37.029 39.000 0.028 0.000 1.836 18 F HN 0.724 nan 8.300 nan 0.000 0.290 19 S N -0.029 115.735 115.700 0.107 0.000 2.562 19 S HA 0.463 4.936 4.470 0.005 0.000 0.221 19 S C 1.719 176.345 174.600 0.043 0.000 0.975 19 S CA 0.764 59.007 58.200 0.072 0.000 0.918 19 S CB 0.764 63.989 63.200 0.042 0.000 0.772 19 S HN 1.654 nan 8.310 nan 0.000 0.531 20 G N 1.407 110.225 108.800 0.030 0.000 2.132 20 G HA2 -0.283 3.680 3.960 0.005 0.000 0.234 20 G HA3 -0.283 3.680 3.960 0.005 0.000 0.234 20 G C 0.644 175.541 174.900 -0.005 0.000 0.989 20 G CA 0.354 45.465 45.100 0.018 0.000 0.676 20 G HN 0.485 nan 8.290 nan 0.000 0.522 21 K N 0.446 120.831 120.400 -0.025 0.000 2.052 21 K HA -0.138 4.184 4.320 0.005 0.000 0.215 21 K C 2.723 179.300 176.600 -0.038 0.000 1.053 21 K CA 2.168 58.432 56.287 -0.039 0.000 0.934 21 K CB -0.299 32.159 32.500 -0.069 0.000 0.717 21 K HN 0.371 nan 8.250 nan 0.000 0.450 22 S N 0.642 116.315 115.700 -0.045 0.000 2.402 22 S HA -0.128 4.345 4.470 0.005 0.000 0.229 22 S C 1.676 176.263 174.600 -0.022 0.000 1.021 22 S CA 1.186 59.363 58.200 -0.038 0.000 0.974 22 S CB -0.164 63.011 63.200 -0.042 0.000 0.800 22 S HN 0.325 nan 8.310 nan 0.000 0.484 23 E N 0.722 120.915 120.200 -0.011 0.000 2.106 23 E HA -0.172 4.181 4.350 0.005 0.000 0.192 23 E C 2.090 178.691 176.600 0.001 0.000 0.984 23 E CA 1.062 57.462 56.400 -0.000 0.000 0.806 23 E CB -0.051 29.655 29.700 0.010 0.000 0.750 23 E HN 0.350 nan 8.360 nan 0.000 0.458 24 E N 1.111 121.310 120.200 -0.001 0.000 2.158 24 E HA -0.128 4.225 4.350 0.005 0.000 0.191 24 E C 1.901 178.499 176.600 -0.002 0.000 0.982 24 E CA 0.378 56.779 56.400 0.002 0.000 0.823 24 E CB -0.139 29.562 29.700 0.002 0.000 0.766 24 E HN 0.189 nan 8.360 nan 0.000 0.468 25 L N 0.044 121.259 121.223 -0.013 0.000 2.012 25 L HA -0.090 4.252 4.340 0.005 0.000 0.210 25 L C 2.215 179.075 176.870 -0.017 0.000 1.073 25 L CA 1.627 56.455 54.840 -0.020 0.000 0.748 25 L CB -0.229 41.810 42.059 -0.034 0.000 0.891 25 L HN 0.226 nan 8.230 nan 0.000 0.431 26 I N -1.048 119.513 120.570 -0.014 0.000 2.353 26 I HA -0.224 3.949 4.170 0.005 0.000 0.248 26 I C 2.696 178.816 176.117 0.005 0.000 1.119 26 I CA 0.906 62.198 61.300 -0.013 0.000 1.417 26 I CB -0.336 37.655 38.000 -0.015 0.000 1.078 26 I HN 0.259 nan 8.210 nan 0.000 0.421 27 R N 1.185 121.695 120.500 0.016 0.000 2.094 27 R HA -0.215 4.128 4.340 0.005 0.000 0.239 27 R C 2.480 178.805 176.300 0.041 0.000 1.137 27 R CA 1.788 57.909 56.100 0.035 0.000 0.943 27 R CB -0.142 30.175 30.300 0.028 0.000 0.850 27 R HN 0.288 nan 8.270 nan 0.000 0.433 28 R N -0.301 120.215 120.500 0.026 0.000 2.073 28 R HA -0.096 4.247 4.340 0.005 0.000 0.234 28 R C 2.347 178.664 176.300 0.028 0.000 1.134 28 R CA 1.631 57.749 56.100 0.030 0.000 0.952 28 R CB -0.543 29.770 30.300 0.021 0.000 0.850 28 R HN 0.137 nan 8.270 nan 0.000 0.433 29 V N 1.278 121.194 119.914 0.004 0.000 2.469 29 V HA -0.272 3.851 4.120 0.005 0.000 0.251 29 V C 2.523 178.611 176.094 -0.011 0.000 1.064 29 V CA 1.777 64.068 62.300 -0.015 0.000 1.066 29 V CB -0.601 31.197 31.823 -0.040 0.000 0.667 29 V HN 0.331 nan 8.190 nan 0.000 0.461 30 R N -0.301 120.208 120.500 0.014 0.000 2.073 30 R HA -0.136 4.206 4.340 0.005 0.000 0.229 30 R C 2.530 178.904 176.300 0.122 0.000 1.120 30 R CA 1.166 57.276 56.100 0.017 0.000 0.967 30 R CB -0.113 30.226 30.300 0.065 0.000 0.862 30 R HN 0.281 nan 8.270 nan 0.000 0.436 31 R N -0.143 120.472 120.500 0.191 0.000 2.133 31 R HA -0.103 4.240 4.340 0.005 0.000 0.247 31 R C 2.184 178.581 176.300 0.161 0.000 1.151 31 R CA 2.104 58.342 56.100 0.229 0.000 0.971 31 R CB -1.014 29.361 30.300 0.124 0.000 0.866 31 R HN 0.229 nan 8.270 nan 0.000 0.447 32 T N 0.686 115.285 114.554 0.075 0.000 2.720 32 T HA -0.137 4.216 4.350 0.005 0.000 0.268 32 T C 1.552 176.242 174.700 -0.016 0.000 1.037 32 T CA 1.273 63.389 62.100 0.026 0.000 1.144 32 T CB -0.089 68.778 68.868 -0.002 0.000 0.864 32 T HN 0.217 nan 8.240 nan 0.000 0.444 33 Q N 0.086 119.843 119.800 -0.071 0.000 2.096 33 Q HA 0.113 4.456 4.340 0.005 0.000 0.197 33 Q C 2.083 177.982 176.000 -0.168 0.000 0.964 33 Q CA 1.061 56.762 55.803 -0.170 0.000 0.838 33 Q CB -0.719 27.861 28.738 -0.264 0.000 0.906 33 Q HN 0.590 nan 8.270 nan 0.000 0.444 34 F N 1.019 120.951 119.950 -0.029 0.000 2.287 34 F HA -0.177 4.353 4.527 0.005 0.000 0.301 34 F C 2.072 177.857 175.800 -0.025 0.000 1.069 34 F CA 0.943 58.929 58.000 -0.023 0.000 1.372 34 F CB -0.086 38.906 39.000 -0.015 0.000 1.056 34 F HN 0.068 nan 8.300 nan 0.000 0.523 35 A N -0.530 122.364 122.820 0.123 0.000 2.275 35 A HA 0.111 4.434 4.320 0.005 0.000 0.212 35 A C 1.106 178.688 177.584 -0.004 0.000 1.201 35 A CA -0.001 52.073 52.037 0.062 0.000 0.843 35 A CB -0.280 18.755 19.000 0.058 0.000 0.873 35 A HN 0.344 nan 8.150 nan 0.000 0.492 36 K N -0.607 119.762 120.400 -0.052 0.000 3.192 36 K HA -0.174 4.149 4.320 0.005 0.000 0.278 36 K C -0.452 176.005 176.600 -0.238 0.000 1.164 36 K CA 0.791 56.999 56.287 -0.131 0.000 0.816 36 K CB -1.712 30.738 32.500 -0.084 0.000 1.256 36 K HN 0.772 nan 8.250 nan 0.000 0.497 37 Q N -0.048 119.633 119.800 -0.199 0.000 2.260 37 Q HA 0.275 4.617 4.340 0.005 0.000 0.238 37 Q C -0.372 175.437 176.000 -0.318 0.000 0.948 37 Q CA -0.583 55.089 55.803 -0.219 0.000 0.895 37 Q CB 0.669 29.371 28.738 -0.060 0.000 1.218 37 Q HN 0.216 nan 8.270 nan 0.000 0.470 38 H N -0.110 118.968 119.070 0.013 0.000 2.652 38 H HA 0.515 5.073 4.556 0.005 0.000 0.298 38 H C -0.815 174.510 175.328 -0.005 0.000 1.076 38 H CA -0.350 55.700 56.048 0.003 0.000 1.360 38 H CB 1.037 30.810 29.762 0.018 0.000 1.421 38 H HN 0.591 nan 8.280 nan 0.000 0.464 39 A N 3.808 126.657 122.820 0.048 0.000 2.356 39 A HA 0.711 5.034 4.320 0.005 0.000 0.323 39 A C -0.864 176.681 177.584 -0.066 0.000 1.119 39 A CA -0.759 51.269 52.037 -0.015 0.000 0.790 39 A CB 1.046 20.017 19.000 -0.048 0.000 1.273 39 A HN 0.732 nan 8.150 nan 0.000 0.452 40 I N 1.301 121.792 120.570 -0.131 0.000 2.686 40 I HA 0.589 4.762 4.170 0.005 0.000 0.295 40 I C -1.532 174.355 176.117 -0.382 0.000 1.114 40 I CA -0.753 60.375 61.300 -0.286 0.000 1.038 40 I CB 2.176 39.971 38.000 -0.342 0.000 1.238 40 I HN 0.408 nan 8.210 nan 0.000 0.420 41 V N 7.085 126.716 119.914 -0.471 0.000 2.459 41 V HA 0.505 4.628 4.120 0.005 0.000 0.295 41 V C -0.705 175.048 176.094 -0.567 0.000 1.029 41 V CA -0.427 61.647 62.300 -0.377 0.000 0.874 41 V CB 1.555 33.256 31.823 -0.203 0.000 0.985 41 V HN 0.463 nan 8.190 nan 0.000 0.438 42 F N 2.909 122.814 119.950 -0.075 0.000 2.492 42 F HA 0.720 5.251 4.527 0.005 0.000 0.327 42 F C 0.377 176.222 175.800 0.076 0.000 1.079 42 F CA -0.625 57.361 58.000 -0.023 0.000 0.967 42 F CB 1.976 40.957 39.000 -0.032 0.000 1.169 42 F HN 0.297 nan 8.300 nan 0.000 0.472 43 K N 1.941 122.546 120.400 0.342 0.000 2.480 43 K HA 0.539 4.862 4.320 0.005 0.000 0.258 43 K C -2.799 173.928 176.600 0.212 0.000 0.990 43 K CA -1.935 54.529 56.287 0.296 0.000 0.857 43 K CB 2.486 35.058 32.500 0.120 0.000 1.384 43 K HN 0.190 nan 8.250 nan 0.000 0.446 44 P HA 0.343 nan 4.420 nan 0.000 0.306 44 P C -0.620 176.620 177.300 -0.101 0.000 1.309 44 P CA -0.634 62.321 63.100 -0.242 0.000 0.759 44 P CB 0.452 31.957 31.700 -0.325 0.000 1.314 64 K N 2.958 123.284 120.400 -0.124 0.000 2.095 64 K HA 0.945 5.268 4.320 0.005 0.000 0.252 64 K C -0.144 176.338 176.600 -0.197 0.000 0.977 64 K CA -0.504 55.701 56.287 -0.136 0.000 0.900 64 K CB 2.439 34.869 32.500 -0.116 0.000 1.060 64 K HN 0.833 nan 8.250 nan 0.000 0.449 65 A N 1.882 124.604 122.820 -0.164 0.000 2.260 65 A HA 0.448 4.771 4.320 0.005 0.000 0.314 65 A C -0.699 176.778 177.584 -0.177 0.000 1.257 65 A CA -0.802 51.128 52.037 -0.178 0.000 0.871 65 A CB 0.598 19.535 19.000 -0.105 0.000 1.166 65 A HN 0.442 nan 8.150 nan 0.000 0.522 66 V N 5.467 125.233 119.914 -0.248 0.000 2.350 66 V HA 0.333 4.456 4.120 0.005 0.000 0.285 66 V C -2.441 173.642 176.094 -0.017 0.000 1.014 66 V CA -1.698 60.485 62.300 -0.196 0.000 0.831 66 V CB 1.418 33.013 31.823 -0.380 0.000 1.000 66 V HN 0.770 nan 8.190 nan 0.000 0.433 67 P HA 0.319 nan 4.420 nan 0.000 0.271 67 P C -0.807 176.513 177.300 0.034 0.000 1.216 67 P CA -0.014 63.098 63.100 0.020 0.000 0.776 67 P CB 0.976 32.668 31.700 -0.014 0.000 0.881 68 V N -0.369 119.560 119.914 0.025 0.000 2.841 68 V HA 0.445 4.568 4.120 0.005 0.000 0.310 68 V C 0.591 176.613 176.094 -0.119 0.000 1.090 68 V CA -0.513 61.788 62.300 0.002 0.000 0.930 68 V CB 1.765 33.625 31.823 0.061 0.000 1.014 68 V HN 0.388 nan 8.190 nan 0.000 0.425 69 S N 1.634 117.283 115.700 -0.085 0.000 2.501 69 S HA 0.611 5.083 4.470 0.005 0.000 0.220 69 S C 0.732 175.259 174.600 -0.122 0.000 0.997 69 S CA 0.594 58.722 58.200 -0.119 0.000 0.919 69 S CB 0.330 63.489 63.200 -0.069 0.000 0.778 69 S HN 1.615 nan 8.310 nan 0.000 0.523 70 A N 0.538 123.311 122.820 -0.079 0.000 2.498 70 A HA 0.735 5.058 4.320 0.005 0.000 0.298 70 A C 0.840 178.425 177.584 0.003 0.000 1.075 70 A CA -0.577 51.436 52.037 -0.041 0.000 0.714 70 A CB 0.980 19.972 19.000 -0.013 0.000 1.299 70 A HN 0.004 nan 8.150 nan 0.000 0.407 71 S N 0.474 116.212 115.700 0.064 0.000 2.368 71 S HA -0.138 4.335 4.470 0.005 0.000 0.225 71 S C 1.661 176.179 174.600 -0.136 0.000 1.030 71 S CA 1.827 60.071 58.200 0.072 0.000 0.999 71 S CB -0.258 62.989 63.200 0.078 0.000 0.844 71 S HN 0.720 nan 8.310 nan 0.000 0.459 72 K N 0.839 121.194 120.400 -0.075 0.000 2.360 72 K HA -0.069 4.254 4.320 0.005 0.000 0.201 72 K C 1.098 177.664 176.600 -0.057 0.000 1.046 72 K CA 0.973 57.225 56.287 -0.058 0.000 0.945 72 K CB -0.161 32.406 32.500 0.111 0.000 0.750 72 K HN 0.219 nan 8.250 nan 0.000 0.464 73 D N 1.131 121.496 120.400 -0.059 0.000 2.263 73 D HA -0.097 4.546 4.640 0.005 0.000 0.208 73 D C 1.606 177.873 176.300 -0.056 0.000 0.971 73 D CA 0.705 54.698 54.000 -0.011 0.000 0.867 73 D CB -0.059 40.763 40.800 0.037 0.000 0.929 73 D HN 0.202 nan 8.370 nan 0.000 0.492 74 I N -0.005 120.367 120.570 -0.330 0.000 2.208 74 I HA -0.302 3.871 4.170 0.005 0.000 0.245 74 I C 1.985 177.891 176.117 -0.350 0.000 1.097 74 I CA 0.893 61.795 61.300 -0.662 0.000 1.363 74 I CB -0.292 37.090 38.000 -1.029 0.000 1.051 74 I HN -0.022 nan 8.210 nan 0.000 0.413 75 F N 1.297 121.162 119.950 -0.142 0.000 2.091 75 F HA -0.287 4.242 4.527 0.004 0.000 0.299 75 F C 2.500 178.265 175.800 -0.059 0.000 1.103 75 F CA 1.289 59.238 58.000 -0.085 0.000 1.228 75 F CB -0.482 38.481 39.000 -0.060 0.000 0.984 75 F HN -0.021 nan 8.300 nan 0.000 0.477 76 K N -0.622 119.832 120.400 0.089 0.000 2.218 76 K HA -0.195 4.128 4.320 0.005 0.000 0.205 76 K C 1.187 177.693 176.600 -0.157 0.000 1.046 76 K CA 1.361 57.599 56.287 -0.083 0.000 0.933 76 K CB -0.453 31.916 32.500 -0.219 0.000 0.728 76 K HN 0.474 nan 8.250 nan 0.000 0.454 77 H N -0.372 118.762 119.070 0.107 0.000 2.551 77 H HA 0.233 4.792 4.556 0.004 0.000 0.271 77 H C 0.530 175.957 175.328 0.165 0.000 0.984 77 H CA 0.116 56.266 56.048 0.171 0.000 1.164 77 H CB 0.244 30.214 29.762 0.347 0.000 1.437 77 H HN 0.078 nan 8.280 nan 0.000 0.550 78 I N 0.946 121.634 120.570 0.196 0.000 2.676 78 I HA 0.178 4.351 4.170 0.005 0.000 0.309 78 I C 0.276 176.461 176.117 0.114 0.000 0.990 78 I CA -0.281 61.097 61.300 0.131 0.000 1.168 78 I CB 1.952 39.983 38.000 0.052 0.000 1.343 78 I HN -0.085 nan 8.210 nan 0.000 0.482 79 T N 1.857 116.484 114.554 0.123 0.000 2.887 79 T HA 0.233 4.586 4.350 0.005 0.000 0.292 79 T C 0.520 175.349 174.700 0.215 0.000 1.087 79 T CA -0.689 61.487 62.100 0.127 0.000 1.009 79 T CB 1.836 70.742 68.868 0.063 0.000 1.203 79 T HN 0.434 nan 8.240 nan 0.000 0.518 80 E N 0.790 121.075 120.200 0.141 0.000 2.208 80 E HA -0.085 4.268 4.350 0.005 0.000 0.193 80 E C 1.734 178.387 176.600 0.089 0.000 0.988 80 E CA 0.781 57.247 56.400 0.110 0.000 0.828 80 E CB 0.040 29.768 29.700 0.047 0.000 0.763 80 E HN 0.563 nan 8.360 nan 0.000 0.478 81 E N 0.569 120.802 120.200 0.056 0.000 2.058 81 E HA -0.116 4.236 4.350 0.005 0.000 0.194 81 E C 1.043 177.706 176.600 0.104 0.000 0.997 81 E CA 0.307 56.709 56.400 0.004 0.000 0.801 81 E CB -0.164 29.444 29.700 -0.153 0.000 0.746 81 E HN 0.223 nan 8.360 nan 0.000 0.450 82 M N 1.307 121.004 119.600 0.163 0.000 2.249 82 M HA -0.086 4.397 4.480 0.005 0.000 0.340 82 M C 0.537 177.040 176.300 0.339 0.000 1.166 82 M CA 0.570 56.016 55.300 0.243 0.000 1.115 82 M CB 0.606 33.321 32.600 0.190 0.000 1.606 82 M HN -0.135 nan 8.290 nan 0.000 0.448 83 D N 1.943 122.497 120.400 0.257 0.000 2.514 83 D HA 0.174 4.817 4.640 0.005 0.000 0.249 83 D C -0.475 175.926 176.300 0.169 0.000 1.036 83 D CA 0.655 54.773 54.000 0.198 0.000 0.911 83 D CB 0.597 41.462 40.800 0.107 0.000 1.145 83 D HN 0.350 nan 8.370 nan 0.000 0.495 84 V N 2.062 122.032 119.914 0.093 0.000 2.531 84 V HA 0.408 4.531 4.120 0.005 0.000 0.301 84 V C -0.439 175.634 176.094 -0.034 0.000 1.034 84 V CA -0.638 61.659 62.300 -0.005 0.000 0.865 84 V CB 2.582 34.383 31.823 -0.037 0.000 0.995 84 V HN -0.055 nan 8.190 nan 0.000 0.424 85 I N 4.167 124.696 120.570 -0.067 0.000 2.382 85 I HA 0.716 4.889 4.170 0.005 0.000 0.285 85 I C 0.312 176.398 176.117 -0.052 0.000 1.007 85 I CA -0.356 60.913 61.300 -0.051 0.000 1.142 85 I CB 1.708 39.658 38.000 -0.083 0.000 1.289 85 I HN 0.703 nan 8.210 nan 0.000 0.453 86 A N 7.847 130.640 122.820 -0.046 0.000 2.324 86 A HA 0.910 5.233 4.320 0.005 0.000 0.330 86 A C -0.641 176.934 177.584 -0.016 0.000 1.165 86 A CA -0.435 51.569 52.037 -0.056 0.000 0.813 86 A CB 0.767 19.722 19.000 -0.074 0.000 1.197 86 A HN 0.674 nan 8.150 nan 0.000 0.484 87 I N 1.723 122.254 120.570 -0.064 0.000 2.478 87 I HA 0.287 4.460 4.170 0.005 0.000 0.287 87 I C -1.003 175.054 176.117 -0.100 0.000 1.042 87 I CA -0.504 60.738 61.300 -0.097 0.000 1.067 87 I CB 2.160 39.958 38.000 -0.336 0.000 1.233 87 I HN 0.614 nan 8.210 nan 0.000 0.431 88 D N 4.723 125.115 120.400 -0.013 0.000 2.326 88 D HA 0.273 4.916 4.640 0.005 0.000 0.251 88 D C 0.114 176.442 176.300 0.046 0.000 1.023 88 D CA 0.231 54.225 54.000 -0.011 0.000 0.966 88 D CB 1.090 41.889 40.800 -0.001 0.000 1.156 88 D HN 0.446 nan 8.370 nan 0.000 0.494 89 E N 0.598 120.767 120.200 -0.051 0.000 2.360 89 E HA -0.150 4.203 4.350 0.005 0.000 0.238 89 E C 1.431 177.993 176.600 -0.065 0.000 1.186 89 E CA 0.652 56.967 56.400 -0.142 0.000 0.719 89 E CB -1.996 27.684 29.700 -0.034 0.000 1.236 89 E HN 0.401 nan 8.360 nan 0.000 0.386 90 V N -2.100 117.759 119.914 -0.091 0.000 2.594 90 V HA -0.359 3.764 4.120 0.005 0.000 0.253 90 V C 2.233 178.306 176.094 -0.035 0.000 1.069 90 V CA 2.110 64.397 62.300 -0.021 0.000 1.082 90 V CB -0.637 31.078 31.823 -0.181 0.000 0.680 90 V HN 0.237 nan 8.190 nan 0.000 0.469 91 Q N 1.034 120.626 119.800 -0.346 0.000 2.217 91 Q HA -0.160 4.182 4.340 0.005 0.000 0.209 91 Q C 1.873 177.735 176.000 -0.230 0.000 0.988 91 Q CA 2.243 57.741 55.803 -0.509 0.000 0.878 91 Q CB -1.138 26.744 28.738 -1.426 0.000 0.909 91 Q HN 0.705 nan 8.270 nan 0.000 0.424 92 F N -0.927 118.947 119.950 -0.126 0.000 2.558 92 F HA 0.094 4.623 4.527 0.004 0.000 0.298 92 F C 0.370 176.131 175.800 -0.065 0.000 1.119 92 F CA -0.842 57.099 58.000 -0.098 0.000 1.451 92 F CB 0.166 39.074 39.000 -0.154 0.000 1.091 92 F HN -0.030 nan 8.300 nan 0.000 0.563 93 F N 1.823 121.817 119.950 0.073 0.000 2.506 93 F HA 0.039 4.568 4.527 0.004 0.000 0.351 93 F C 0.929 176.744 175.800 0.025 0.000 1.136 93 F CA -1.316 56.699 58.000 0.025 0.000 1.298 93 F CB 0.103 39.087 39.000 -0.028 0.000 1.145 93 F HN -0.017 nan 8.300 nan 0.000 0.593 94 D N 0.800 121.287 120.400 0.145 0.000 2.346 94 D HA 0.104 4.746 4.640 0.005 0.000 0.249 94 D C 1.496 177.856 176.300 0.099 0.000 1.308 94 D CA -0.064 53.990 54.000 0.090 0.000 0.987 94 D CB -0.156 40.669 40.800 0.042 0.000 1.114 94 D HN 0.579 nan 8.370 nan 0.000 0.529 95 G N -1.085 107.757 108.800 0.070 0.000 2.498 95 G HA2 -0.226 3.737 3.960 0.005 0.000 0.219 95 G HA3 -0.226 3.737 3.960 0.005 0.000 0.219 95 G C 0.907 175.839 174.900 0.054 0.000 1.119 95 G CA 0.498 45.634 45.100 0.061 0.000 0.766 95 G HN 0.485 nan 8.290 nan 0.000 0.552 96 D N 0.112 120.544 120.400 0.054 0.000 2.312 96 D HA -0.042 4.601 4.640 0.005 0.000 0.211 96 D C 2.163 178.478 176.300 0.026 0.000 0.964 96 D CA 0.007 54.034 54.000 0.045 0.000 0.877 96 D CB 0.071 40.899 40.800 0.046 0.000 0.924 96 D HN 0.335 nan 8.370 nan 0.000 0.515 97 I N 0.586 121.174 120.570 0.029 0.000 2.335 97 I HA -0.243 3.930 4.170 0.005 0.000 0.251 97 I C 2.006 178.095 176.117 -0.047 0.000 1.129 97 I CA 0.883 62.166 61.300 -0.029 0.000 1.402 97 I CB 0.039 38.027 38.000 -0.020 0.000 1.069 97 I HN -0.198 nan 8.210 nan 0.000 0.424 98 V N 0.403 120.313 119.914 -0.008 0.000 2.261 98 V HA -0.306 3.817 4.120 0.005 0.000 0.246 98 V C 2.504 178.604 176.094 0.010 0.000 1.047 98 V CA 2.295 64.594 62.300 -0.001 0.000 1.015 98 V CB -0.871 30.962 31.823 0.016 0.000 0.642 98 V HN 0.507 nan 8.190 nan 0.000 0.446 99 E N 0.022 120.239 120.200 0.029 0.000 2.058 99 E HA -0.201 4.152 4.350 0.005 0.000 0.194 99 E C 2.270 178.916 176.600 0.075 0.000 0.997 99 E CA 1.747 58.181 56.400 0.057 0.000 0.801 99 E CB -0.060 29.683 29.700 0.072 0.000 0.746 99 E HN 0.411 nan 8.360 nan 0.000 0.450 100 V N 1.192 121.124 119.914 0.029 0.000 2.287 100 V HA -0.280 3.843 4.120 0.005 0.000 0.248 100 V C 2.643 178.703 176.094 -0.056 0.000 1.053 100 V CA 1.925 64.197 62.300 -0.047 0.000 1.027 100 V CB -0.615 31.044 31.823 -0.274 0.000 0.646 100 V HN 0.427 nan 8.190 nan 0.000 0.447 101 V N -2.292 117.574 119.914 -0.079 0.000 2.453 101 V HA -0.204 3.919 4.120 0.005 0.000 0.247 101 V C 2.359 178.463 176.094 0.016 0.000 1.048 101 V CA 1.633 63.895 62.300 -0.064 0.000 1.049 101 V CB -0.778 30.986 31.823 -0.098 0.000 0.672 101 V HN 0.426 nan 8.190 nan 0.000 0.457 102 Q N 0.594 120.416 119.800 0.037 0.000 2.077 102 Q HA -0.132 4.211 4.340 0.005 0.000 0.206 102 Q C 2.463 178.522 176.000 0.098 0.000 0.989 102 Q CA 2.298 58.141 55.803 0.065 0.000 0.853 102 Q CB -0.770 28.006 28.738 0.062 0.000 0.907 102 Q HN 0.665 nan 8.270 nan 0.000 0.418 103 V N 0.930 120.923 119.914 0.131 0.000 2.427 103 V HA -0.220 3.903 4.120 0.005 0.000 0.248 103 V C 2.426 178.646 176.094 0.211 0.000 1.051 103 V CA 1.125 63.527 62.300 0.170 0.000 1.048 103 V CB -0.499 31.461 31.823 0.229 0.000 0.666 103 V HN 0.251 nan 8.190 nan 0.000 0.456 104 L N 0.015 121.368 121.223 0.217 0.000 2.027 104 L HA -0.139 4.204 4.340 0.005 0.000 0.206 104 L C 2.782 179.819 176.870 0.278 0.000 1.074 104 L CA 1.632 56.636 54.840 0.273 0.000 0.745 104 L CB -0.847 41.265 42.059 0.088 0.000 0.898 104 L HN 0.348 nan 8.230 nan 0.000 0.433 105 A N 0.258 123.168 122.820 0.150 0.000 1.908 105 A HA -0.242 4.080 4.320 0.005 0.000 0.218 105 A C 1.998 179.653 177.584 0.119 0.000 1.181 105 A CA 2.104 54.212 52.037 0.117 0.000 0.627 105 A CB -0.669 18.390 19.000 0.098 0.000 0.818 105 A HN 0.446 nan 8.150 nan 0.000 0.445 106 N N -0.386 118.384 118.700 0.117 0.000 2.364 106 N HA -0.087 4.656 4.740 0.005 0.000 0.183 106 N C 1.555 177.106 175.510 0.069 0.000 1.022 106 N CA 0.892 53.999 53.050 0.095 0.000 0.883 106 N CB -0.323 38.220 38.487 0.092 0.000 0.965 106 N HN 0.542 nan 8.380 nan 0.000 0.438 107 R N -0.787 119.763 120.500 0.084 0.000 2.297 107 R HA 0.148 4.490 4.340 0.005 0.000 0.197 107 R C 0.737 176.942 176.300 -0.159 0.000 0.943 107 R CA 0.549 56.654 56.100 0.008 0.000 1.038 107 R CB 0.414 30.783 30.300 0.115 0.000 0.957 107 R HN 0.200 nan 8.270 nan 0.000 0.484 108 G N -0.182 108.558 108.800 -0.101 0.000 2.154 108 G HA2 -0.248 3.715 3.960 0.005 0.000 0.186 108 G HA3 -0.248 3.715 3.960 0.005 0.000 0.186 108 G C -0.293 174.480 174.900 -0.211 0.000 1.000 108 G CA -0.613 44.404 45.100 -0.137 0.000 0.664 108 G HN 0.227 nan 8.290 nan 0.000 0.513 109 Y N 0.183 120.461 120.300 -0.038 0.000 2.307 109 Y HA 0.569 5.121 4.550 0.005 0.000 0.324 109 Y C 1.138 176.850 175.900 -0.313 0.000 1.238 109 Y CA -0.576 57.454 58.100 -0.118 0.000 1.280 109 Y CB 0.740 39.158 38.460 -0.069 0.000 1.248 109 Y HN 0.173 nan 8.280 nan 0.000 0.508 110 R N 2.066 122.383 120.500 -0.306 0.000 2.216 110 R HA 0.462 4.805 4.340 0.005 0.000 0.332 110 R C -1.866 174.198 176.300 -0.393 0.000 1.056 110 R CA -0.291 55.338 56.100 -0.786 0.000 0.901 110 R CB 0.213 29.940 30.300 -0.956 0.000 1.039 110 R HN 0.547 nan 8.270 nan 0.000 0.456 111 V N 7.526 127.224 119.914 -0.361 0.000 2.347 111 V HA 0.365 4.488 4.120 0.005 0.000 0.280 111 V C 0.079 176.079 176.094 -0.157 0.000 1.021 111 V CA -0.601 61.587 62.300 -0.186 0.000 0.847 111 V CB 1.330 33.082 31.823 -0.118 0.000 0.990 111 V HN 0.693 nan 8.190 nan 0.000 0.444 112 I N 5.217 125.716 120.570 -0.117 0.000 2.406 112 I HA 0.610 4.783 4.170 0.005 0.000 0.290 112 I C -0.671 175.400 176.117 -0.077 0.000 0.999 112 I CA -0.797 60.461 61.300 -0.071 0.000 1.124 112 I CB 2.053 40.021 38.000 -0.052 0.000 1.289 112 I HN 0.260 nan 8.210 nan 0.000 0.441 113 V N 5.073 124.946 119.914 -0.068 0.000 2.623 113 V HA 0.779 4.901 4.120 0.005 0.000 0.304 113 V C -0.442 175.601 176.094 -0.085 0.000 1.054 113 V CA -0.380 61.859 62.300 -0.103 0.000 0.882 113 V CB 1.952 33.701 31.823 -0.122 0.000 1.002 113 V HN 0.848 nan 8.190 nan 0.000 0.424 114 A N 3.487 126.247 122.820 -0.101 0.000 2.356 114 A HA 1.040 5.363 4.320 0.005 0.000 0.310 114 A C -0.086 177.419 177.584 -0.132 0.000 1.075 114 A CA 0.080 52.060 52.037 -0.094 0.000 0.746 114 A CB 1.914 20.868 19.000 -0.077 0.000 1.221 114 A HN 1.481 nan 8.150 nan 0.000 0.443 115 G N 0.200 108.911 108.800 -0.148 0.000 2.506 115 G HA2 0.511 4.473 3.960 0.005 0.000 0.292 115 G HA3 0.511 4.473 3.960 0.005 0.000 0.292 115 G C -1.278 173.494 174.900 -0.213 0.000 1.425 115 G CA -0.892 44.070 45.100 -0.230 0.000 0.788 115 G HN 0.765 nan 8.290 nan 0.000 0.490 116 L N 1.136 122.176 121.223 -0.305 0.000 2.456 116 L HA 0.196 4.539 4.340 0.005 0.000 0.272 116 L C 1.482 178.326 176.870 -0.044 0.000 1.189 116 L CA -0.571 54.170 54.840 -0.165 0.000 0.846 116 L CB 0.814 42.786 42.059 -0.146 0.000 1.111 116 L HN 0.827 nan 8.230 nan 0.000 0.475 117 D N 0.966 121.377 120.400 0.018 0.000 2.162 117 D HA -0.096 4.547 4.640 0.005 0.000 0.203 117 D C 0.214 176.590 176.300 0.127 0.000 0.967 117 D CA 1.043 55.077 54.000 0.055 0.000 0.840 117 D CB 0.130 40.948 40.800 0.030 0.000 0.972 117 D HN 0.572 nan 8.370 nan 0.000 0.482 118 Q N 0.447 120.338 119.800 0.151 0.000 2.372 118 Q HA 0.331 4.674 4.340 0.005 0.000 0.273 118 Q C -0.978 175.126 176.000 0.172 0.000 1.078 118 Q CA -1.053 54.823 55.803 0.122 0.000 0.806 118 Q CB 2.318 31.081 28.738 0.042 0.000 1.332 118 Q HN 0.124 nan 8.270 nan 0.000 0.435 119 D N 0.643 120.973 120.400 -0.118 0.000 2.398 119 D HA -0.049 4.593 4.640 0.005 0.000 0.264 119 D C 0.787 177.098 176.300 0.019 0.000 1.263 119 D CA -0.420 53.403 54.000 -0.296 0.000 1.037 119 D CB 0.265 40.584 40.800 -0.802 0.000 1.101 119 D HN 0.600 nan 8.370 nan 0.000 0.551 120 F N -1.280 118.691 119.950 0.036 0.000 2.451 120 F HA 0.138 4.667 4.527 0.004 0.000 0.299 120 F C 1.727 177.657 175.800 0.216 0.000 1.101 120 F CA 0.260 58.380 58.000 0.200 0.000 1.436 120 F CB -0.194 38.946 39.000 0.233 0.000 1.074 120 F HN 0.002 nan 8.300 nan 0.000 0.553 121 R N 0.823 120.875 120.500 -0.745 0.000 2.297 121 R HA 0.285 4.628 4.340 0.005 0.000 0.197 121 R C 1.647 177.940 176.300 -0.012 0.000 0.943 121 R CA 0.695 56.482 56.100 -0.523 0.000 1.038 121 R CB -0.181 29.690 30.300 -0.716 0.000 0.957 121 R HN 0.512 nan 8.270 nan 0.000 0.484 122 G N 0.224 109.057 108.800 0.054 0.000 2.143 122 G HA2 -0.267 3.695 3.960 0.005 0.000 0.249 122 G HA3 -0.267 3.695 3.960 0.005 0.000 0.249 122 G C -0.037 174.872 174.900 0.015 0.000 0.981 122 G CA -0.217 44.926 45.100 0.072 0.000 0.665 122 G HN 0.170 nan 8.290 nan 0.000 0.528 123 L N 0.648 121.840 121.223 -0.052 0.000 2.357 123 L HA 0.432 4.774 4.340 0.005 0.000 0.273 123 L C -1.837 175.004 176.870 -0.047 0.000 1.080 123 L CA -2.320 52.491 54.840 -0.047 0.000 0.803 123 L CB 1.196 43.205 42.059 -0.083 0.000 1.174 123 L HN -0.156 nan 8.230 nan 0.000 0.443 124 P HA -0.061 nan 4.420 nan 0.000 0.262 124 P C -0.999 176.351 177.300 0.083 0.000 1.182 124 P CA 0.496 63.625 63.100 0.048 0.000 0.761 124 P CB 0.096 31.823 31.700 0.046 0.000 0.795 125 F N 3.487 123.434 119.950 -0.005 0.000 2.391 125 F HA 0.411 4.941 4.527 0.004 0.000 0.359 125 F C 1.446 177.247 175.800 0.003 0.000 1.122 125 F CA 0.175 58.173 58.000 -0.004 0.000 1.120 125 F CB 0.529 39.510 39.000 -0.032 0.000 1.142 125 F HN 0.633 nan 8.300 nan 0.000 0.483 126 G N 4.631 113.709 108.800 0.463 0.000 2.596 126 G HA2 -0.342 3.621 3.960 0.005 0.000 0.295 126 G HA3 -0.342 3.621 3.960 0.005 0.000 0.295 126 G C 0.406 175.394 174.900 0.146 0.000 1.240 126 G CA 0.239 45.501 45.100 0.269 0.000 0.985 126 G HN 0.548 nan 8.290 nan 0.000 0.555 127 Q N 0.148 120.006 119.800 0.096 0.000 2.280 127 Q HA 0.317 4.660 4.340 0.005 0.000 0.202 127 Q C 2.679 178.699 176.000 0.033 0.000 0.903 127 Q CA 0.674 56.513 55.803 0.060 0.000 0.948 127 Q CB 0.358 29.126 28.738 0.050 0.000 1.058 127 Q HN 0.455 nan 8.270 nan 0.000 0.493 128 V N 2.422 122.355 119.914 0.032 0.000 2.343 128 V HA -0.181 3.942 4.120 0.005 0.000 0.247 128 V C -0.556 175.549 176.094 0.020 0.000 1.051 128 V CA 2.006 64.309 62.300 0.006 0.000 1.036 128 V CB -1.545 30.271 31.823 -0.011 0.000 0.654 128 V HN 0.262 nan 8.190 nan 0.000 0.451 129 P HA -0.186 nan 4.420 nan 0.000 0.215 129 P C 1.437 178.752 177.300 0.025 0.000 1.153 129 P CA 1.413 64.533 63.100 0.033 0.000 0.853 129 P CB 0.006 31.731 31.700 0.041 0.000 0.788 130 Q N -0.275 119.541 119.800 0.027 0.000 2.124 130 Q HA -0.054 4.288 4.340 0.005 0.000 0.202 130 Q C 2.407 178.416 176.000 0.015 0.000 0.977 130 Q CA 1.211 57.027 55.803 0.022 0.000 0.850 130 Q CB -1.102 27.651 28.738 0.025 0.000 0.901 130 Q HN 0.264 nan 8.270 nan 0.000 0.429 131 L N -0.785 120.443 121.223 0.007 0.000 2.141 131 L HA -0.103 4.240 4.340 0.005 0.000 0.209 131 L C 2.180 179.055 176.870 0.008 0.000 1.094 131 L CA 0.854 55.693 54.840 -0.002 0.000 0.763 131 L CB -0.318 41.727 42.059 -0.023 0.000 0.908 131 L HN 0.329 nan 8.230 nan 0.000 0.437 132 M N -0.753 118.854 119.600 0.011 0.000 2.175 132 M HA -0.143 4.339 4.480 0.005 0.000 0.264 132 M C 2.495 178.806 176.300 0.017 0.000 1.063 132 M CA 1.653 56.963 55.300 0.016 0.000 1.119 132 M CB -0.438 32.172 32.600 0.017 0.000 1.377 132 M HN 0.307 nan 8.290 nan 0.000 0.415 133 A N 1.141 123.971 122.820 0.016 0.000 1.898 133 A HA -0.110 4.213 4.320 0.005 0.000 0.216 133 A C 1.994 179.586 177.584 0.013 0.000 1.181 133 A CA 1.492 53.538 52.037 0.014 0.000 0.620 133 A CB -0.856 18.154 19.000 0.015 0.000 0.819 133 A HN 0.669 nan 8.150 nan 0.000 0.442 134 I N -3.127 117.453 120.570 0.017 0.000 3.419 134 I HA 0.381 4.554 4.170 0.005 0.000 0.286 134 I C 1.067 177.200 176.117 0.027 0.000 1.268 134 I CA 0.170 61.482 61.300 0.021 0.000 1.414 134 I CB -0.236 37.779 38.000 0.024 0.000 1.074 134 I HN 0.153 nan 8.210 nan 0.000 0.457 135 A N 1.522 124.359 122.820 0.028 0.000 2.440 135 A HA 0.209 4.532 4.320 0.005 0.000 0.251 135 A C 1.005 178.600 177.584 0.018 0.000 1.089 135 A CA -0.235 51.830 52.037 0.047 0.000 0.779 135 A CB 0.406 19.441 19.000 0.058 0.000 1.022 135 A HN 0.387 nan 8.150 nan 0.000 0.492 136 E N 0.834 121.048 120.200 0.025 0.000 2.058 136 E HA -0.104 4.249 4.350 0.005 0.000 0.194 136 E C 0.192 176.593 176.600 -0.332 0.000 0.997 136 E CA 1.662 57.972 56.400 -0.150 0.000 0.801 136 E CB -0.021 29.597 29.700 -0.136 0.000 0.746 136 E HN 0.751 nan 8.360 nan 0.000 0.450 137 H N -1.119 118.017 119.070 0.110 0.000 2.538 137 H HA 0.449 5.008 4.556 0.005 0.000 0.353 137 H C -0.994 174.373 175.328 0.064 0.000 1.109 137 H CA -0.713 55.381 56.048 0.078 0.000 1.192 137 H CB 1.595 31.416 29.762 0.099 0.000 1.555 137 H HN -0.157 nan 8.280 nan 0.000 0.518 138 V N 2.911 122.916 119.914 0.152 0.000 2.540 138 V HA 0.264 4.387 4.120 0.005 0.000 0.302 138 V C -0.021 176.123 176.094 0.083 0.000 1.035 138 V CA -0.549 61.807 62.300 0.094 0.000 0.873 138 V CB 2.084 33.940 31.823 0.054 0.000 0.992 138 V HN 0.805 nan 8.190 nan 0.000 0.428 139 T N 4.609 119.200 114.554 0.061 0.000 2.809 139 T HA 0.450 4.802 4.350 0.005 0.000 0.284 139 T C -0.512 174.204 174.700 0.026 0.000 0.992 139 T CA -0.618 61.507 62.100 0.042 0.000 0.957 139 T CB 1.266 70.155 68.868 0.035 0.000 0.942 139 T HN 0.641 nan 8.240 nan 0.000 0.439 140 K N 4.414 124.828 120.400 0.023 0.000 2.293 140 K HA 0.584 4.907 4.320 0.005 0.000 0.267 140 K C -1.029 175.580 176.600 0.015 0.000 1.010 140 K CA -0.593 55.703 56.287 0.016 0.000 0.875 140 K CB 0.402 32.912 32.500 0.017 0.000 1.106 140 K HN 0.475 nan 8.250 nan 0.000 0.450 141 L N 3.726 124.956 121.223 0.011 0.000 2.343 141 L HA 0.413 4.755 4.340 0.005 0.000 0.275 141 L C 0.022 176.904 176.870 0.020 0.000 1.056 141 L CA -0.774 54.075 54.840 0.015 0.000 0.804 141 L CB 1.728 43.794 42.059 0.012 0.000 1.203 141 L HN 0.619 nan 8.230 nan 0.000 0.440 142 Q N 1.294 121.110 119.800 0.025 0.000 2.342 142 Q HA 0.674 5.017 4.340 0.005 0.000 0.267 142 Q C -0.560 175.466 176.000 0.044 0.000 1.038 142 Q CA -0.708 55.115 55.803 0.032 0.000 0.832 142 Q CB 2.569 31.324 28.738 0.028 0.000 1.323 142 Q HN 0.772 nan 8.270 nan 0.000 0.448 143 A N 1.792 124.649 122.820 0.061 0.000 2.336 143 A HA 0.663 4.986 4.320 0.005 0.000 0.291 143 A C -0.423 177.193 177.584 0.054 0.000 1.266 143 A CA -0.473 51.609 52.037 0.075 0.000 0.891 143 A CB 0.629 19.704 19.000 0.126 0.000 1.366 143 A HN 0.480 nan 8.150 nan 0.000 0.507 144 V N -0.186 119.756 119.914 0.046 0.000 2.435 144 V HA 0.277 4.400 4.120 0.005 0.000 0.290 144 V C 0.421 176.532 176.094 0.029 0.000 1.030 144 V CA -0.805 61.514 62.300 0.032 0.000 0.881 144 V CB 0.841 32.676 31.823 0.020 0.000 0.983 144 V HN 0.969 nan 8.190 nan 0.000 0.445 145 C N 4.249 123.570 119.300 0.035 0.000 2.634 145 C HA 0.109 4.572 4.460 0.005 0.000 0.418 145 C C 2.104 177.107 174.990 0.021 0.000 1.373 145 C CA 0.421 59.462 59.018 0.039 0.000 1.756 145 C CB -0.129 27.643 27.740 0.053 0.000 2.589 145 C HN 1.039 nan 8.230 nan 0.000 0.602 146 S N 3.746 119.453 115.700 0.011 0.000 2.406 146 S HA -0.057 4.416 4.470 0.005 0.000 0.228 146 S C 1.988 176.593 174.600 0.008 0.000 1.020 146 S CA 1.262 59.457 58.200 -0.009 0.000 0.965 146 S CB -0.116 63.067 63.200 -0.028 0.000 0.798 146 S HN 0.994 nan 8.310 nan 0.000 0.488 147 A N 0.435 123.271 122.820 0.026 0.000 1.930 147 A HA -0.024 4.299 4.320 0.005 0.000 0.215 147 A C 2.165 179.772 177.584 0.038 0.000 1.176 147 A CA 1.310 53.365 52.037 0.031 0.000 0.632 147 A CB -0.553 18.469 19.000 0.036 0.000 0.819 147 A HN 0.763 nan 8.150 nan 0.000 0.445 148 C N -4.895 114.434 119.300 0.047 0.000 3.785 148 C HA 0.597 5.060 4.460 0.005 0.000 0.312 148 C C 1.703 176.716 174.990 0.038 0.000 1.566 148 C CA 0.296 59.345 59.018 0.052 0.000 1.837 148 C CB 0.163 27.953 27.740 0.083 0.000 2.826 148 C HN 1.715 nan 8.230 nan 0.000 0.667 149 G N 2.170 110.989 108.800 0.032 0.000 2.179 149 G HA2 -0.203 3.760 3.960 0.005 0.000 0.260 149 G HA3 -0.203 3.760 3.960 0.005 0.000 0.260 149 G C 0.132 175.047 174.900 0.026 0.000 0.977 149 G CA 0.804 45.918 45.100 0.023 0.000 0.641 149 G HN 1.461 nan 8.290 nan 0.000 0.533 150 S N 0.043 115.763 115.700 0.034 0.000 2.707 150 S HA 0.738 5.211 4.470 0.005 0.000 0.276 150 S C -2.500 172.121 174.600 0.035 0.000 1.179 150 S CA -1.497 56.723 58.200 0.032 0.000 0.992 150 S CB 1.944 65.164 63.200 0.034 0.000 1.030 150 S HN 0.086 nan 8.310 nan 0.000 0.554 151 P HA 0.265 nan 4.420 nan 0.000 0.264 151 P C -0.763 176.559 177.300 0.037 0.000 1.193 151 P CA 0.178 63.297 63.100 0.032 0.000 0.763 151 P CB 0.097 31.813 31.700 0.027 0.000 0.810 152 A N 3.023 125.867 122.820 0.040 0.000 2.286 152 A HA 0.528 4.851 4.320 0.005 0.000 0.286 152 A C 0.800 178.401 177.584 0.028 0.000 1.097 152 A CA 0.142 52.204 52.037 0.041 0.000 0.821 152 A CB 0.390 19.423 19.000 0.056 0.000 1.076 152 A HN 0.543 nan 8.150 nan 0.000 0.490 153 S N -0.015 115.689 115.700 0.006 0.000 2.998 153 S HA 0.321 4.794 4.470 0.005 0.000 0.256 153 S C 0.064 174.629 174.600 -0.058 0.000 0.970 153 S CA -0.530 57.664 58.200 -0.010 0.000 1.238 153 S CB 0.239 63.437 63.200 -0.003 0.000 1.170 153 S HN 0.656 nan 8.310 nan 0.000 0.663 154 R N 0.891 121.331 120.500 -0.100 0.000 2.771 154 R HA 0.593 4.936 4.340 0.005 0.000 0.274 154 R C -1.302 174.952 176.300 -0.077 0.000 0.987 154 R CA -0.380 55.566 56.100 -0.257 0.000 0.908 154 R CB 1.315 31.149 30.300 -0.778 0.000 1.213 154 R HN 0.191 nan 8.270 nan 0.000 0.468 155 T N 1.967 116.530 114.554 0.015 0.000 2.749 155 T HA 0.198 4.551 4.350 0.005 0.000 0.287 155 T C -0.056 174.900 174.700 0.428 0.000 0.970 155 T CA -0.523 61.727 62.100 0.250 0.000 0.980 155 T CB 1.322 70.355 68.868 0.275 0.000 0.924 155 T HN 0.266 nan 8.240 nan 0.000 0.456 156 Q N 2.931 122.997 119.800 0.444 0.000 2.279 156 Q HA 0.304 4.647 4.340 0.005 0.000 0.256 156 Q C -0.212 175.998 176.000 0.351 0.000 0.937 156 Q CA -0.390 55.683 55.803 0.449 0.000 0.933 156 Q CB 0.668 29.597 28.738 0.319 0.000 1.189 156 Q HN 0.492 nan 8.270 nan 0.000 0.417 157 R N 4.502 125.163 120.500 0.269 0.000 2.265 157 R HA 0.469 4.812 4.340 0.005 0.000 0.319 157 R C -1.103 175.130 176.300 -0.112 0.000 1.006 157 R CA -0.389 55.644 56.100 -0.112 0.000 0.880 157 R CB 0.466 30.532 30.300 -0.391 0.000 1.077 157 R HN 0.716 nan 8.270 nan 0.000 0.454 158 L N 5.797 126.912 121.223 -0.179 0.000 2.346 158 L HA 0.563 4.906 4.340 0.005 0.000 0.274 158 L C -0.458 176.319 176.870 -0.155 0.000 1.007 158 L CA -0.861 53.910 54.840 -0.114 0.000 0.818 158 L CB 2.188 44.214 42.059 -0.055 0.000 1.284 158 L HN 0.566 nan 8.230 nan 0.000 0.424 159 I N 2.486 122.989 120.570 -0.111 0.000 2.439 159 I HA 0.244 4.417 4.170 0.005 0.000 0.283 159 I C -0.802 175.278 176.117 -0.061 0.000 1.023 159 I CA -0.486 60.754 61.300 -0.100 0.000 1.100 159 I CB 1.660 39.598 38.000 -0.104 0.000 1.238 159 I HN 0.626 nan 8.210 nan 0.000 0.445 160 D N 5.362 125.732 120.400 -0.050 0.000 2.708 160 D HA -0.206 4.436 4.640 0.005 0.000 0.236 160 D C 1.172 177.456 176.300 -0.027 0.000 1.146 160 D CA 1.677 55.657 54.000 -0.033 0.000 0.662 160 D CB -1.029 39.754 40.800 -0.028 0.000 1.059 160 D HN 1.137 nan 8.370 nan 0.000 0.428 161 G N -1.020 107.763 108.800 -0.029 0.000 2.234 161 G HA2 -0.336 3.627 3.960 0.005 0.000 0.260 161 G HA3 -0.336 3.627 3.960 0.005 0.000 0.260 161 G C 0.050 174.938 174.900 -0.020 0.000 0.987 161 G CA 0.500 45.587 45.100 -0.021 0.000 0.625 161 G HN 0.471 nan 8.290 nan 0.000 0.532 162 E N 1.376 121.561 120.200 -0.026 0.000 2.216 162 E HA 0.398 4.751 4.350 0.005 0.000 0.279 162 E C -2.690 173.896 176.600 -0.024 0.000 0.997 162 E CA -2.010 54.377 56.400 -0.021 0.000 0.817 162 E CB 1.688 31.377 29.700 -0.019 0.000 1.096 162 E HN 0.101 nan 8.360 nan 0.000 0.393 163 P HA 0.005 nan 4.420 nan 0.000 0.266 163 P C -0.657 176.653 177.300 0.017 0.000 1.215 163 P CA 0.087 63.190 63.100 0.005 0.000 0.763 163 P CB 0.439 32.142 31.700 0.005 0.000 0.806 164 A N 4.024 126.850 122.820 0.009 0.000 2.565 164 A HA 0.376 4.699 4.320 0.005 0.000 0.237 164 A C 0.790 178.483 177.584 0.183 0.000 1.053 164 A CA 0.167 52.210 52.037 0.011 0.000 0.755 164 A CB -0.360 18.509 19.000 -0.220 0.000 0.980 164 A HN 0.608 nan 8.150 nan 0.000 0.506 165 A N 1.447 124.357 122.820 0.150 0.000 2.386 165 A HA 0.447 4.770 4.320 0.005 0.000 0.248 165 A C 0.642 178.428 177.584 0.337 0.000 1.082 165 A CA -0.053 52.104 52.037 0.200 0.000 0.789 165 A CB -0.182 18.894 19.000 0.126 0.000 1.025 165 A HN 1.384 nan 8.150 nan 0.000 0.490 166 F N 0.054 120.071 119.950 0.111 0.000 2.494 166 F HA -0.114 4.415 4.527 0.003 0.000 0.298 166 F C 0.901 176.754 175.800 0.089 0.000 1.106 166 F CA 1.966 59.988 58.000 0.036 0.000 1.452 166 F CB 0.267 39.243 39.000 -0.039 0.000 1.085 166 F HN 0.602 nan 8.300 nan 0.000 0.569 167 D N -0.685 119.824 120.400 0.181 0.000 2.389 167 D HA 0.017 4.660 4.640 0.005 0.000 0.206 167 D C 0.211 176.557 176.300 0.077 0.000 1.055 167 D CA 0.194 54.253 54.000 0.098 0.000 0.856 167 D CB -0.187 40.685 40.800 0.121 0.000 0.957 167 D HN 0.208 nan 8.370 nan 0.000 0.509 168 D N 1.667 122.141 120.400 0.125 0.000 2.368 168 D HA 0.123 4.766 4.640 0.005 0.000 0.240 168 D C -2.103 174.236 176.300 0.066 0.000 1.169 168 D CA -1.030 53.000 54.000 0.050 0.000 0.906 168 D CB -0.018 40.753 40.800 -0.048 0.000 1.187 168 D HN -0.045 nan 8.370 nan 0.000 0.435 169 P HA 0.021 nan 4.420 nan 0.000 0.266 169 P C 0.875 178.238 177.300 0.104 0.000 1.193 169 P CA 0.074 63.194 63.100 0.033 0.000 0.770 169 P CB 0.536 32.240 31.700 0.007 0.000 0.836 170 I N 1.261 121.888 120.570 0.095 0.000 2.202 170 I HA -0.131 4.042 4.170 0.005 0.000 0.242 170 I C 1.172 177.384 176.117 0.157 0.000 1.091 170 I CA 1.236 62.597 61.300 0.100 0.000 1.368 170 I CB -0.217 37.764 38.000 -0.031 0.000 1.058 170 I HN 0.269 nan 8.210 nan 0.000 0.410 171 I N 2.028 122.702 120.570 0.172 0.000 2.315 171 I HA 0.259 4.431 4.170 0.005 0.000 0.291 171 I C -0.848 175.358 176.117 0.149 0.000 1.006 171 I CA -0.294 61.155 61.300 0.249 0.000 1.265 171 I CB 1.576 39.701 38.000 0.208 0.000 1.387 171 I HN 0.056 nan 8.210 nan 0.000 0.475 172 L N 7.663 129.007 121.223 0.202 0.000 2.611 172 L HA 0.356 4.699 4.340 0.005 0.000 0.263 172 L C -0.782 176.217 176.870 0.215 0.000 0.969 172 L CA -0.288 54.638 54.840 0.143 0.000 0.894 172 L CB 1.620 43.731 42.059 0.088 0.000 1.229 172 L HN 0.214 nan 8.230 nan 0.000 0.416 173 V N 4.683 124.663 119.914 0.110 0.000 2.529 173 V HA 0.697 4.820 4.120 0.005 0.000 0.292 173 V C 0.933 177.125 176.094 0.163 0.000 1.028 173 V CA 1.063 63.426 62.300 0.105 0.000 1.074 173 V CB 0.268 32.083 31.823 -0.013 0.000 0.958 173 V HN 0.940 nan 8.190 nan 0.000 0.481 174 G N 2.926 111.846 108.800 0.200 0.000 2.488 174 G HA2 0.792 4.755 3.960 0.005 0.000 0.301 174 G HA3 0.792 4.755 3.960 0.005 0.000 0.301 174 G C -0.820 174.203 174.900 0.205 0.000 1.339 174 G CA 0.207 45.465 45.100 0.262 0.000 0.803 174 G HN 0.957 nan 8.290 nan 0.000 0.482 175 A N -1.075 121.908 122.820 0.272 0.000 3.955 175 A HA 0.804 5.127 4.320 0.005 0.000 0.175 175 A C 1.800 179.649 177.584 0.441 0.000 0.682 175 A CA 1.091 53.282 52.037 0.256 0.000 0.834 175 A CB -0.306 18.795 19.000 0.168 0.000 1.657 175 A HN 1.193 nan 8.150 nan 0.000 0.820 176 S N 1.009 116.954 115.700 0.407 0.000 2.402 176 S HA -0.163 4.309 4.470 0.005 0.000 0.233 176 S C 1.672 176.388 174.600 0.194 0.000 1.030 176 S CA 1.746 60.139 58.200 0.322 0.000 1.003 176 S CB -0.334 62.971 63.200 0.174 0.000 0.813 176 S HN 0.736 nan 8.310 nan 0.000 0.477 177 E N 0.762 121.056 120.200 0.158 0.000 2.515 177 E HA 0.003 4.355 4.350 0.005 0.000 0.201 177 E C 0.722 177.346 176.600 0.041 0.000 1.071 177 E CA 0.802 57.251 56.400 0.082 0.000 0.880 177 E CB -0.125 29.613 29.700 0.064 0.000 0.828 177 E HN 0.395 nan 8.360 nan 0.000 0.540 178 S N -1.686 114.049 115.700 0.058 0.000 2.551 178 S HA 0.203 4.676 4.470 0.005 0.000 0.276 178 S C -0.807 173.627 174.600 -0.277 0.000 1.051 178 S CA -0.488 57.619 58.200 -0.155 0.000 1.377 178 S CB 0.301 63.334 63.200 -0.279 0.000 1.208 178 S HN 0.197 nan 8.310 nan 0.000 0.656 179 Y N 1.518 121.929 120.300 0.185 0.000 2.499 179 Y HA 0.743 5.296 4.550 0.004 0.000 0.347 179 Y C -0.137 175.979 175.900 0.360 0.000 0.987 179 Y CA -0.842 57.434 58.100 0.294 0.000 1.044 179 Y CB 1.466 40.124 38.460 0.331 0.000 1.245 179 Y HN -0.027 nan 8.280 nan 0.000 0.461 180 E N 2.967 123.474 120.200 0.511 0.000 2.352 180 E HA 0.380 4.732 4.350 0.005 0.000 0.280 180 E C -3.057 173.719 176.600 0.292 0.000 0.930 180 E CA -2.530 54.001 56.400 0.218 0.000 0.765 180 E CB 2.924 32.681 29.700 0.096 0.000 1.219 180 E HN 0.180 nan 8.360 nan 0.000 0.434 181 P HA 0.353 nan 4.420 nan 0.000 0.290 181 P C -1.204 176.163 177.300 0.112 0.000 1.276 181 P CA -0.444 62.776 63.100 0.200 0.000 0.808 181 P CB 1.050 32.868 31.700 0.197 0.000 0.966 182 R N 1.239 121.799 120.500 0.100 0.000 2.771 182 R HA 0.463 4.806 4.340 0.005 0.000 0.274 182 R C 0.102 176.431 176.300 0.049 0.000 0.987 182 R CA -0.734 55.417 56.100 0.084 0.000 0.908 182 R CB 1.528 31.910 30.300 0.136 0.000 1.213 182 R HN 0.649 nan 8.270 nan 0.000 0.468 183 C N 0.071 119.411 119.300 0.067 0.000 2.705 183 C HA 0.205 4.668 4.460 0.005 0.000 0.348 183 C C 2.119 177.159 174.990 0.084 0.000 1.386 183 C CA -0.478 58.580 59.018 0.068 0.000 2.361 183 C CB 0.196 27.992 27.740 0.093 0.000 2.486 183 C HN 1.086 nan 8.230 nan 0.000 0.728 184 R N 0.176 120.729 120.500 0.088 0.000 2.092 184 R HA -0.173 4.170 4.340 0.005 0.000 0.231 184 R C 2.129 178.524 176.300 0.159 0.000 1.119 184 R CA 2.223 58.393 56.100 0.117 0.000 0.970 184 R CB -1.022 29.333 30.300 0.092 0.000 0.864 184 R HN 0.966 nan 8.270 nan 0.000 0.440 185 H N 0.390 119.502 119.070 0.070 0.000 2.319 185 H HA -0.092 4.467 4.556 0.005 0.000 0.299 185 H C 1.240 176.613 175.328 0.076 0.000 1.092 185 H CA 2.278 58.363 56.048 0.061 0.000 1.302 185 H CB -0.403 29.384 29.762 0.042 0.000 1.373 185 H HN 0.356 nan 8.280 nan 0.000 0.497 186 C N 0.413 119.679 119.300 -0.056 0.000 2.594 186 C HA 0.074 4.537 4.460 0.005 0.000 0.265 186 C C 1.129 176.137 174.990 0.030 0.000 1.351 186 C CA -0.160 58.803 59.018 -0.091 0.000 1.744 186 C CB -1.536 26.216 27.740 0.020 0.000 1.890 186 C HN 0.589 nan 8.230 nan 0.000 0.551 187 H N 1.222 120.279 119.070 -0.021 0.000 2.929 187 H HA 0.370 4.928 4.556 0.004 0.000 0.317 187 H C -0.189 175.141 175.328 0.003 0.000 1.031 187 H CA 0.252 56.312 56.048 0.020 0.000 1.466 187 H CB 0.520 30.309 29.762 0.044 0.000 1.482 187 H HN 0.369 nan 8.280 nan 0.000 0.561 188 A N 5.912 128.606 122.820 -0.209 0.000 2.363 188 A HA 0.379 4.702 4.320 0.005 0.000 0.296 188 A C -0.927 176.530 177.584 -0.212 0.000 1.237 188 A CA -0.633 51.300 52.037 -0.172 0.000 0.773 188 A CB 0.741 19.695 19.000 -0.077 0.000 1.153 188 A HN 0.479 nan 8.150 nan 0.000 0.473 189 V N 4.344 124.142 119.914 -0.193 0.000 2.276 189 V HA 0.291 4.414 4.120 0.005 0.000 0.268 189 V C -2.402 173.693 176.094 0.002 0.000 1.032 189 V CA -1.354 60.902 62.300 -0.074 0.000 0.810 189 V CB 0.549 32.321 31.823 -0.084 0.000 1.060 189 V HN 0.777 nan 8.190 nan 0.000 0.446 190 P HA 0.367 nan 4.420 nan 0.000 0.271 190 P C -0.014 177.319 177.300 0.055 0.000 1.216 190 P CA 0.253 63.366 63.100 0.021 0.000 0.776 190 P CB 0.624 32.338 31.700 0.023 0.000 0.881 191 T N 1.476 116.030 114.554 0.001 0.000 2.912 191 T HA 0.379 4.732 4.350 0.005 0.000 0.288 191 T C -0.047 174.656 174.700 0.005 0.000 1.030 191 T CA -1.027 61.072 62.100 -0.003 0.000 1.020 191 T CB 1.025 69.818 68.868 -0.124 0.000 1.056 191 T HN 0.320 nan 8.240 nan 0.000 0.480 192 K N 1.830 122.245 120.400 0.026 0.000 2.276 192 K HA 0.365 4.688 4.320 0.005 0.000 0.259 192 K C 0.341 176.938 176.600 -0.005 0.000 1.001 192 K CA -0.769 55.528 56.287 0.016 0.000 0.927 192 K CB 0.602 33.119 32.500 0.029 0.000 0.969 192 K HN 0.706 nan 8.250 nan 0.000 0.490 193 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 193 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 193 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 193 Q CB 0.000 28.730 28.738 -0.014 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481