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 2ial_1_C DATA FIRST_RESID 1 DATA SEQUENCE IQVEQSPPDL ILQEGANSTL RcNFSDSVNN LQWFHQNPWG QLINLFYIPS DATA SEQUENCE GTKQNGRLSA TTVATERYSL LYISSSQTTD SGVYFcAALI QGAQKLVFGQ DATA SEQUENCE GTRLTINPNI QNPDPAVYQL RDSKXXXKSV cLFTDFDSQT NVSQSKDSDV DATA SEQUENCE YITDKCVLDM RSMDFKSNSA VAWSNKSDFA cANAFNNSII PEDTFFPS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.148 176.117 0.051 0.000 1.063 1 I CA 0.000 61.327 61.300 0.045 0.000 1.566 1 I CB 0.000 38.025 38.000 0.042 0.000 1.214 2 Q N 2.763 122.605 119.800 0.070 0.000 2.626 2 Q HA 0.774 5.114 4.340 -0.000 0.000 0.300 2 Q C -1.199 174.869 176.000 0.113 0.000 0.988 2 Q CA -0.811 55.039 55.803 0.077 0.000 0.761 2 Q CB 3.599 32.377 28.738 0.068 0.000 1.494 2 Q HN 0.319 nan 8.270 nan 0.000 0.439 3 V N -2.065 117.911 119.914 0.104 0.000 2.711 3 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 3 V C -1.465 174.696 176.094 0.112 0.000 1.097 3 V CA -0.593 61.780 62.300 0.121 0.000 0.906 3 V CB 1.469 33.321 31.823 0.050 0.000 1.015 3 V HN 0.939 nan 8.190 nan 0.000 0.427 4 E N 3.105 123.378 120.200 0.121 0.000 2.241 4 E HA 0.553 4.903 4.350 -0.000 0.000 0.263 4 E C -0.893 175.778 176.600 0.118 0.000 0.882 4 E CA -0.270 56.194 56.400 0.107 0.000 0.769 4 E CB 2.160 31.912 29.700 0.086 0.000 1.185 4 E HN 0.828 nan 8.360 nan 0.000 0.415 5 Q N 1.881 121.756 119.800 0.124 0.000 2.245 5 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 5 Q C -0.763 175.314 176.000 0.128 0.000 0.942 5 Q CA -0.937 54.955 55.803 0.148 0.000 0.896 5 Q CB 1.972 30.812 28.738 0.169 0.000 1.272 5 Q HN 0.669 nan 8.270 nan 0.000 0.442 6 S N 0.550 116.334 115.700 0.139 0.000 2.634 6 S HA 0.668 5.138 4.470 -0.000 0.000 0.296 6 S C -2.722 171.938 174.600 0.099 0.000 1.104 6 S CA -1.694 56.566 58.200 0.098 0.000 0.920 6 S CB 1.312 64.553 63.200 0.069 0.000 1.111 6 S HN 0.371 nan 8.310 nan 0.000 0.493 7 P HA -0.112 nan 4.420 nan 0.000 0.244 7 P C -2.076 175.263 177.300 0.064 0.000 1.062 7 P CA -0.073 63.059 63.100 0.053 0.000 0.772 7 P CB -0.424 31.299 31.700 0.038 0.000 0.641 8 P HA -0.120 nan 4.420 nan 0.000 0.218 8 P C -0.329 176.998 177.300 0.045 0.000 1.148 8 P CA 1.601 64.733 63.100 0.054 0.000 0.822 8 P CB 0.324 32.053 31.700 0.049 0.000 0.784 9 D N -1.588 118.837 120.400 0.041 0.000 2.896 9 D HA 0.472 5.112 4.640 -0.000 0.000 0.241 9 D C -1.498 174.822 176.300 0.033 0.000 1.188 9 D CA -0.385 53.638 54.000 0.038 0.000 0.879 9 D CB 1.614 42.434 40.800 0.033 0.000 1.553 9 D HN -0.241 nan 8.370 nan 0.000 0.515 10 L N 3.022 124.265 121.223 0.033 0.000 2.404 10 L HA 0.599 4.939 4.340 -0.000 0.000 0.272 10 L C -1.827 175.054 176.870 0.018 0.000 0.980 10 L CA -0.493 54.358 54.840 0.019 0.000 0.836 10 L CB 1.356 43.417 42.059 0.005 0.000 1.238 10 L HN 0.469 nan 8.230 nan 0.000 0.408 11 I N 6.367 126.945 120.570 0.014 0.000 2.382 11 I HA 0.514 4.684 4.170 -0.000 0.000 0.286 11 I C -0.703 175.417 176.117 0.005 0.000 1.002 11 I CA -0.219 61.090 61.300 0.014 0.000 1.135 11 I CB 1.352 39.365 38.000 0.021 0.000 1.288 11 I HN 0.435 nan 8.210 nan 0.000 0.448 12 L N 4.852 126.073 121.223 -0.002 0.000 2.327 12 L HA 0.531 4.870 4.340 -0.000 0.000 0.258 12 L C -0.527 176.335 176.870 -0.013 0.000 1.024 12 L CA -1.075 53.758 54.840 -0.011 0.000 0.825 12 L CB 2.009 44.053 42.059 -0.025 0.000 1.386 12 L HN 0.419 nan 8.230 nan 0.000 0.417 13 Q N 0.831 120.622 119.800 -0.016 0.000 2.260 13 Q HA 0.267 4.607 4.340 -0.000 0.000 0.242 13 Q C -0.634 175.350 176.000 -0.027 0.000 0.932 13 Q CA -0.414 55.377 55.803 -0.019 0.000 0.891 13 Q CB 1.407 30.135 28.738 -0.016 0.000 1.222 13 Q HN 0.444 nan 8.270 nan 0.000 0.453 14 E N -0.285 119.897 120.200 -0.030 0.000 2.568 14 E HA 0.035 4.385 4.350 -0.000 0.000 0.262 14 E C 0.613 177.194 176.600 -0.033 0.000 0.961 14 E CA 1.184 57.564 56.400 -0.033 0.000 0.945 14 E CB 0.183 29.862 29.700 -0.035 0.000 0.924 14 E HN 0.864 nan 8.360 nan 0.000 0.467 15 G N 2.054 110.831 108.800 -0.038 0.000 2.241 15 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 15 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 15 G C 0.362 175.240 174.900 -0.038 0.000 0.998 15 G CA 0.011 45.090 45.100 -0.035 0.000 0.621 15 G HN 0.846 nan 8.290 nan 0.000 0.519 16 A N 0.373 123.168 122.820 -0.041 0.000 2.445 16 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 16 A C 0.449 177.988 177.584 -0.074 0.000 1.075 16 A CA 0.193 52.206 52.037 -0.041 0.000 0.777 16 A CB 0.174 19.152 19.000 -0.036 0.000 1.013 16 A HN 0.419 nan 8.150 nan 0.000 0.493 17 N N 1.016 119.683 118.700 -0.056 0.000 2.499 17 N HA 0.349 5.089 4.740 -0.000 0.000 0.281 17 N C -0.704 174.728 175.510 -0.129 0.000 1.098 17 N CA 0.055 53.028 53.050 -0.127 0.000 0.979 17 N CB 1.373 39.891 38.487 0.051 0.000 1.121 17 N HN 0.519 nan 8.380 nan 0.000 0.466 18 S N 0.540 116.074 115.700 -0.276 0.000 2.451 18 S HA 0.500 4.970 4.470 -0.000 0.000 0.301 18 S C -0.123 174.385 174.600 -0.154 0.000 1.116 18 S CA -0.719 57.361 58.200 -0.199 0.000 1.093 18 S CB 1.313 64.362 63.200 -0.251 0.000 1.017 18 S HN 0.367 nan 8.310 nan 0.000 0.482 19 T N 3.688 118.229 114.554 -0.022 0.000 2.786 19 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 19 T C -0.756 173.922 174.700 -0.037 0.000 0.992 19 T CA -0.501 61.616 62.100 0.029 0.000 0.954 19 T CB 0.465 69.392 68.868 0.099 0.000 0.934 19 T HN 0.224 nan 8.240 nan 0.000 0.440 20 L N 2.920 124.088 121.223 -0.092 0.000 2.334 20 L HA 0.749 5.089 4.340 -0.000 0.000 0.273 20 L C 0.107 177.060 176.870 0.139 0.000 1.013 20 L CA -0.750 54.083 54.840 -0.012 0.000 0.816 20 L CB 1.660 43.660 42.059 -0.099 0.000 1.278 20 L HN 0.517 nan 8.230 nan 0.000 0.431 21 R N 1.291 121.957 120.500 0.277 0.000 2.740 21 R HA 0.772 5.112 4.340 -0.000 0.000 0.282 21 R C -1.633 174.929 176.300 0.437 0.000 0.969 21 R CA -0.378 55.923 56.100 0.335 0.000 0.918 21 R CB 1.702 32.092 30.300 0.150 0.000 1.175 21 R HN 0.737 nan 8.270 nan 0.000 0.464 22 c N 3.879 122.753 118.600 0.456 0.000 2.364 22 c HA 0.597 5.167 4.570 -0.000 0.000 0.324 22 c C -1.257 173.016 174.090 0.306 0.000 1.234 22 c CA -0.682 55.829 56.329 0.303 0.000 1.417 22 c CB 0.140 42.727 42.510 0.127 0.000 2.101 22 c HN 1.037 nan 8.230 nan 0.000 0.466 23 N N 4.326 123.141 118.700 0.191 0.000 2.399 23 N HA 0.803 5.543 4.740 -0.000 0.000 0.295 23 N C -0.857 174.730 175.510 0.128 0.000 1.048 23 N CA -0.402 52.687 53.050 0.065 0.000 0.886 23 N CB 1.140 39.640 38.487 0.021 0.000 1.185 23 N HN 0.665 nan 8.380 nan 0.000 0.487 24 F N -1.206 118.775 119.950 0.052 0.000 2.650 24 F HA 0.715 5.242 4.527 -0.000 0.000 0.320 24 F C 0.207 176.022 175.800 0.024 0.000 1.091 24 F CA -1.327 56.686 58.000 0.022 0.000 0.962 24 F CB 0.623 39.621 39.000 -0.004 0.000 1.363 24 F HN 0.332 nan 8.300 nan 0.000 0.482 25 S N -0.781 115.067 115.700 0.246 0.000 2.681 25 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 25 S C 0.336 175.048 174.600 0.186 0.000 1.209 25 S CA 0.039 58.321 58.200 0.137 0.000 0.988 25 S CB 1.019 64.280 63.200 0.102 0.000 1.006 25 S HN 0.745 nan 8.310 nan 0.000 0.558 26 D N 0.194 120.657 120.400 0.105 0.000 2.348 26 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 26 D C 1.377 177.735 176.300 0.097 0.000 0.970 26 D CA 0.962 55.023 54.000 0.102 0.000 0.889 26 D CB -0.632 40.201 40.800 0.055 0.000 0.912 26 D HN 0.515 nan 8.370 nan 0.000 0.524 27 S N -0.267 115.485 115.700 0.086 0.000 2.618 27 S HA 0.339 4.809 4.470 -0.000 0.000 0.242 27 S C 0.430 175.060 174.600 0.050 0.000 0.972 27 S CA -0.361 57.874 58.200 0.058 0.000 1.004 27 S CB -0.597 62.629 63.200 0.043 0.000 0.778 27 S HN 0.299 nan 8.310 nan 0.000 0.459 28 V N -0.436 119.519 119.914 0.068 0.000 2.962 28 V HA 0.950 5.069 4.120 -0.000 0.000 0.313 28 V C -1.183 174.869 176.094 -0.069 0.000 1.099 28 V CA -0.892 61.405 62.300 -0.006 0.000 0.971 28 V CB 1.823 33.624 31.823 -0.036 0.000 1.028 28 V HN 0.558 nan 8.190 nan 0.000 0.430 29 N N 0.583 119.208 118.700 -0.124 0.000 3.308 29 N HA 0.419 5.159 4.740 -0.000 0.000 0.276 29 N C -0.591 174.848 175.510 -0.119 0.000 1.533 29 N CA -0.342 52.621 53.050 -0.145 0.000 0.878 29 N CB 0.260 38.717 38.487 -0.050 0.000 1.566 29 N HN 0.791 nan 8.380 nan 0.000 0.546 30 N N -0.962 117.705 118.700 -0.056 0.000 2.738 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 30 N C -1.058 174.490 175.510 0.063 0.000 1.047 30 N CA 0.265 53.381 53.050 0.111 0.000 0.707 30 N CB -0.923 37.668 38.487 0.174 0.000 0.937 30 N HN 0.625 nan 8.380 nan 0.000 0.545 31 L N 0.848 121.989 121.223 -0.137 0.000 2.514 31 L HA -0.042 4.298 4.340 -0.000 0.000 0.280 31 L C 0.799 177.646 176.870 -0.038 0.000 1.223 31 L CA 1.130 55.845 54.840 -0.209 0.000 0.864 31 L CB 0.430 42.291 42.059 -0.330 0.000 1.118 31 L HN 0.155 nan 8.230 nan 0.000 0.494 32 Q N 2.732 122.485 119.800 -0.079 0.000 2.413 32 Q HA 0.393 4.733 4.340 -0.000 0.000 0.276 32 Q C -1.788 174.161 176.000 -0.086 0.000 1.099 32 Q CA -0.654 55.160 55.803 0.018 0.000 0.814 32 Q CB 2.028 30.791 28.738 0.041 0.000 1.379 32 Q HN 0.545 nan 8.270 nan 0.000 0.436 33 W N 1.008 122.345 121.300 0.062 0.000 2.666 33 W HA 0.591 5.251 4.660 0.000 0.000 0.334 33 W C -0.919 175.573 176.519 -0.045 0.000 1.051 33 W CA -0.255 57.199 57.345 0.181 0.000 1.224 33 W CB 1.041 30.701 29.460 0.334 0.000 1.405 33 W HN 0.438 nan 8.180 nan 0.000 0.513 34 F N 1.064 121.355 119.950 0.567 0.000 2.563 34 F HA 0.297 4.824 4.527 -0.000 0.000 0.316 34 F C -0.217 175.845 175.800 0.436 0.000 1.076 34 F CA -1.147 57.128 58.000 0.458 0.000 0.921 34 F CB 1.809 41.094 39.000 0.475 0.000 1.209 34 F HN 0.212 nan 8.300 nan 0.000 0.462 35 H N 1.941 121.202 119.070 0.318 0.000 2.481 35 H HA 0.312 4.868 4.556 -0.000 0.000 0.333 35 H C -1.009 174.392 175.328 0.122 0.000 1.066 35 H CA -0.523 55.502 56.048 -0.038 0.000 1.209 35 H CB 1.314 30.975 29.762 -0.169 0.000 1.445 35 H HN 0.605 nan 8.280 nan 0.000 0.488 36 Q N 4.675 124.297 119.800 -0.296 0.000 2.340 36 Q HA 0.208 4.548 4.340 -0.000 0.000 0.259 36 Q C -0.554 175.108 176.000 -0.564 0.000 0.964 36 Q CA -1.199 54.472 55.803 -0.220 0.000 0.900 36 Q CB 0.583 29.385 28.738 0.107 0.000 1.228 36 Q HN 0.856 nan 8.270 nan 0.000 0.449 37 N N 4.113 122.599 118.700 -0.357 0.000 2.424 37 N HA 0.164 4.904 4.740 -0.000 0.000 0.257 37 N C -2.122 173.370 175.510 -0.030 0.000 1.250 37 N CA -1.465 51.511 53.050 -0.124 0.000 0.946 37 N CB 0.168 38.797 38.487 0.238 0.000 1.175 37 N HN 0.323 nan 8.380 nan 0.000 0.477 38 P HA -0.172 nan 4.420 nan 0.000 0.219 38 P C 0.543 177.563 177.300 -0.467 0.000 1.151 38 P CA 1.717 64.551 63.100 -0.444 0.000 0.850 38 P CB -0.037 31.090 31.700 -0.956 0.000 0.784 39 W N -2.147 119.143 121.300 -0.017 0.000 3.256 39 W HA 0.293 4.953 4.660 -0.000 0.000 0.269 39 W C 1.306 177.812 176.519 -0.023 0.000 1.310 39 W CA 0.866 58.203 57.345 -0.013 0.000 1.673 39 W CB -0.458 28.997 29.460 -0.007 0.000 1.115 39 W HN 0.150 nan 8.180 nan 0.000 0.686 40 G N 1.005 109.874 108.800 0.114 0.000 2.176 40 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.232 40 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.232 40 G C 0.124 175.052 174.900 0.048 0.000 0.986 40 G CA 0.011 45.142 45.100 0.052 0.000 0.643 40 G HN 0.208 nan 8.290 nan 0.000 0.522 41 Q N 0.643 120.499 119.800 0.093 0.000 2.295 41 Q HA 0.678 5.018 4.340 -0.000 0.000 0.259 41 Q C 0.155 176.189 176.000 0.058 0.000 0.976 41 Q CA -0.354 55.491 55.803 0.069 0.000 0.923 41 Q CB 0.610 29.403 28.738 0.091 0.000 1.185 41 Q HN 0.350 nan 8.270 nan 0.000 0.410 42 L N 4.833 126.086 121.223 0.049 0.000 2.326 42 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 42 L C -0.432 176.584 176.870 0.242 0.000 1.092 42 L CA -0.274 54.646 54.840 0.133 0.000 0.810 42 L CB 1.114 43.178 42.059 0.008 0.000 1.153 42 L HN 0.691 nan 8.230 nan 0.000 0.439 43 I N 3.384 124.169 120.570 0.358 0.000 2.569 43 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 43 I C -0.335 175.970 176.117 0.312 0.000 1.088 43 I CA -0.349 61.136 61.300 0.308 0.000 1.047 43 I CB 1.529 39.639 38.000 0.184 0.000 1.237 43 I HN 0.567 nan 8.210 nan 0.000 0.421 44 N N 6.801 125.564 118.700 0.105 0.000 2.483 44 N HA 0.097 4.837 4.740 -0.000 0.000 0.264 44 N C 0.273 175.665 175.510 -0.197 0.000 1.197 44 N CA 0.453 53.273 53.050 -0.384 0.000 0.927 44 N CB 0.884 39.140 38.487 -0.385 0.000 1.065 44 N HN 0.738 nan 8.380 nan 0.000 0.461 45 L N 2.885 123.993 121.223 -0.193 0.000 2.362 45 L HA 0.289 4.629 4.340 -0.000 0.000 0.204 45 L C -0.211 176.281 176.870 -0.630 0.000 1.060 45 L CA 0.507 55.182 54.840 -0.276 0.000 0.827 45 L CB 0.082 42.137 42.059 -0.008 0.000 1.027 45 L HN 0.415 nan 8.230 nan 0.000 0.474 46 F N -2.125 117.855 119.950 0.050 0.000 2.608 46 F HA 0.310 4.837 4.527 -0.000 0.000 0.309 46 F C -0.814 175.046 175.800 0.101 0.000 1.103 46 F CA -0.951 57.101 58.000 0.087 0.000 0.954 46 F CB 1.421 40.504 39.000 0.138 0.000 1.267 46 F HN -0.261 nan 8.300 nan 0.000 0.444 47 Y N 4.331 124.734 120.300 0.172 0.000 2.385 47 Y HA 0.692 5.242 4.550 -0.000 0.000 0.341 47 Y C -1.036 174.945 175.900 0.135 0.000 0.965 47 Y CA -1.635 56.523 58.100 0.096 0.000 1.180 47 Y CB 1.134 39.615 38.460 0.036 0.000 1.139 47 Y HN 0.513 nan 8.280 nan 0.000 0.502 48 I N 10.742 131.172 120.570 -0.233 0.000 2.926 48 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 48 I C -2.170 173.770 176.117 -0.295 0.000 1.463 48 I CA -2.257 58.908 61.300 -0.225 0.000 0.892 48 I CB 1.165 39.157 38.000 -0.014 0.000 1.874 48 I HN 0.406 nan 8.210 nan 0.000 0.620 49 P HA 0.025 nan 4.420 nan 0.000 0.221 49 P C -0.067 177.127 177.300 -0.177 0.000 1.150 49 P CA 0.971 63.883 63.100 -0.314 0.000 0.800 49 P CB 0.207 31.711 31.700 -0.327 0.000 0.787 50 S N -3.517 112.084 115.700 -0.165 0.000 2.636 50 S HA 0.602 5.072 4.470 -0.000 0.000 0.268 50 S C 0.173 174.715 174.600 -0.097 0.000 1.159 50 S CA -0.150 57.989 58.200 -0.102 0.000 0.815 50 S CB 1.297 64.451 63.200 -0.077 0.000 1.130 50 S HN 0.445 nan 8.310 nan 0.000 0.471 51 G N 0.595 109.348 108.800 -0.077 0.000 2.569 51 G HA2 0.054 4.014 3.960 -0.000 0.000 0.259 51 G HA3 0.054 4.014 3.960 -0.000 0.000 0.259 51 G C -0.327 174.525 174.900 -0.080 0.000 1.263 51 G CA 0.023 45.081 45.100 -0.068 0.000 0.928 51 G HN 1.719 nan 8.290 nan 0.000 0.572 52 T N 0.844 115.353 114.554 -0.074 0.000 2.900 52 T HA 0.696 5.046 4.350 -0.000 0.000 0.295 52 T C -0.302 174.352 174.700 -0.077 0.000 1.044 52 T CA -0.590 61.453 62.100 -0.095 0.000 0.995 52 T CB 2.144 70.967 68.868 -0.074 0.000 1.072 52 T HN 0.712 nan 8.240 nan 0.000 0.473 53 K N 1.323 121.652 120.400 -0.118 0.000 2.477 53 K HA 0.620 4.939 4.320 -0.000 0.000 0.255 53 K C -1.116 175.522 176.600 0.064 0.000 0.952 53 K CA -0.946 55.346 56.287 0.008 0.000 0.826 53 K CB 2.544 35.131 32.500 0.145 0.000 1.331 53 K HN 0.377 nan 8.250 nan 0.000 0.437 54 Q N 1.397 121.322 119.800 0.208 0.000 2.342 54 Q HA 0.384 4.724 4.340 -0.000 0.000 0.267 54 Q C -1.534 174.656 176.000 0.315 0.000 1.038 54 Q CA -0.568 55.376 55.803 0.235 0.000 0.832 54 Q CB 1.348 30.157 28.738 0.118 0.000 1.323 54 Q HN 0.448 nan 8.270 nan 0.000 0.448 55 N N 2.589 121.463 118.700 0.289 0.000 2.675 55 N HA 0.429 5.169 4.740 -0.000 0.000 0.254 55 N C -0.117 175.416 175.510 0.040 0.000 1.224 55 N CA 0.794 53.879 53.050 0.057 0.000 0.777 55 N CB 0.497 38.813 38.487 -0.285 0.000 1.256 55 N HN 0.835 nan 8.380 nan 0.000 0.531 56 G N 2.792 111.614 108.800 0.037 0.000 2.583 56 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.292 56 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.292 56 G C 0.767 175.687 174.900 0.034 0.000 1.203 56 G CA 0.257 45.370 45.100 0.022 0.000 0.987 56 G HN 0.586 nan 8.290 nan 0.000 0.554 57 R N -0.340 120.165 120.500 0.008 0.000 2.357 57 R HA 0.149 4.489 4.340 -0.000 0.000 0.202 57 R C 0.199 176.486 176.300 -0.022 0.000 1.047 57 R CA 0.319 56.411 56.100 -0.013 0.000 1.034 57 R CB -0.290 29.980 30.300 -0.049 0.000 0.875 57 R HN 0.233 nan 8.270 nan 0.000 0.473 58 L N 0.022 121.272 121.223 0.046 0.000 2.325 58 L HA 0.296 4.636 4.340 -0.000 0.000 0.278 58 L C 0.106 177.131 176.870 0.258 0.000 1.023 58 L CA -0.211 54.695 54.840 0.111 0.000 0.811 58 L CB 1.885 44.052 42.059 0.181 0.000 1.249 58 L HN -0.080 nan 8.230 nan 0.000 0.431 59 S N 1.032 116.808 115.700 0.128 0.000 2.595 59 S HA 1.008 5.478 4.470 -0.000 0.000 0.281 59 S C -0.947 173.400 174.600 -0.420 0.000 1.117 59 S CA -0.583 57.589 58.200 -0.046 0.000 0.873 59 S CB 2.192 65.412 63.200 0.033 0.000 1.108 59 S HN 0.881 nan 8.310 nan 0.000 0.477 60 A N 0.955 123.317 122.820 -0.763 0.000 2.475 60 A HA 0.875 5.195 4.320 -0.000 0.000 0.301 60 A C -0.669 176.695 177.584 -0.366 0.000 1.059 60 A CA -0.784 50.830 52.037 -0.705 0.000 0.710 60 A CB 1.780 20.075 19.000 -1.176 0.000 1.288 60 A HN 0.842 nan 8.150 nan 0.000 0.408 61 T N 1.716 116.173 114.554 -0.161 0.000 2.928 61 T HA 0.632 4.982 4.350 -0.000 0.000 0.296 61 T C -0.790 173.916 174.700 0.010 0.000 1.000 61 T CA -0.217 61.843 62.100 -0.067 0.000 0.989 61 T CB 1.584 70.439 68.868 -0.022 0.000 1.005 61 T HN 0.608 nan 8.240 nan 0.000 0.442 62 T N 2.540 117.075 114.554 -0.033 0.000 2.809 62 T HA 0.470 4.820 4.350 -0.000 0.000 0.284 62 T C -0.249 174.376 174.700 -0.125 0.000 0.992 62 T CA -0.532 61.553 62.100 -0.026 0.000 0.957 62 T CB 1.085 69.960 68.868 0.012 0.000 0.942 62 T HN 0.360 nan 8.240 nan 0.000 0.439 63 V N 3.274 123.004 119.914 -0.307 0.000 2.239 63 V HA 0.385 4.505 4.120 -0.000 0.000 0.267 63 V C 1.310 177.257 176.094 -0.246 0.000 1.056 63 V CA -0.572 61.519 62.300 -0.347 0.000 0.830 63 V CB 0.297 31.748 31.823 -0.620 0.000 1.090 63 V HN 1.094 nan 8.190 nan 0.000 0.459 64 A N 3.053 125.847 122.820 -0.042 0.000 2.019 64 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 64 A C 2.193 179.783 177.584 0.010 0.000 1.164 64 A CA 2.242 54.340 52.037 0.103 0.000 0.644 64 A CB -0.434 18.639 19.000 0.121 0.000 0.805 64 A HN 0.633 nan 8.150 nan 0.000 0.449 65 T N 0.093 114.623 114.554 -0.039 0.000 2.778 65 T HA -0.154 4.196 4.350 -0.000 0.000 0.269 65 T C 1.258 175.926 174.700 -0.054 0.000 1.050 65 T CA 1.854 63.933 62.100 -0.036 0.000 1.137 65 T CB -0.177 68.672 68.868 -0.032 0.000 0.860 65 T HN 0.717 nan 8.240 nan 0.000 0.468 66 E N -0.357 119.778 120.200 -0.110 0.000 2.548 66 E HA 0.291 4.641 4.350 -0.000 0.000 0.206 66 E C 0.245 176.776 176.600 -0.114 0.000 1.005 66 E CA -0.319 56.048 56.400 -0.054 0.000 0.951 66 E CB 0.366 30.108 29.700 0.070 0.000 1.035 66 E HN 0.199 nan 8.360 nan 0.000 0.470 67 R N -0.225 120.078 120.500 -0.327 0.000 3.758 67 R HA -0.219 4.121 4.340 -0.000 0.000 0.299 67 R C -0.958 174.647 176.300 -1.159 0.000 1.182 67 R CA 1.018 56.611 56.100 -0.846 0.000 0.809 67 R CB -2.427 27.555 30.300 -0.529 0.000 1.249 67 R HN 0.369 nan 8.270 nan 0.000 0.497 68 Y N -3.437 116.504 120.300 -0.599 0.000 2.536 68 Y HA 0.769 5.319 4.550 -0.000 0.000 0.347 68 Y C -0.431 175.626 175.900 0.261 0.000 1.000 68 Y CA -1.109 56.874 58.100 -0.195 0.000 1.051 68 Y CB 2.037 40.451 38.460 -0.076 0.000 1.259 68 Y HN -0.051 nan 8.280 nan 0.000 0.468 69 S N 2.914 118.977 115.700 0.606 0.000 2.526 69 S HA 0.735 5.205 4.470 -0.000 0.000 0.293 69 S C -1.552 173.448 174.600 0.667 0.000 1.092 69 S CA -0.731 57.811 58.200 0.570 0.000 0.980 69 S CB 0.742 64.285 63.200 0.572 0.000 1.048 69 S HN 0.741 nan 8.310 nan 0.000 0.483 70 L N 3.906 125.395 121.223 0.443 0.000 2.346 70 L HA 0.667 5.006 4.340 -0.000 0.000 0.276 70 L C -0.940 175.835 176.870 -0.158 0.000 1.006 70 L CA -0.961 54.006 54.840 0.212 0.000 0.817 70 L CB 1.793 43.945 42.059 0.155 0.000 1.272 70 L HN 0.542 nan 8.230 nan 0.000 0.421 71 L N 3.369 124.293 121.223 -0.499 0.000 2.322 71 L HA 0.512 4.851 4.340 -0.000 0.000 0.281 71 L C -1.376 175.292 176.870 -0.337 0.000 1.014 71 L CA -0.227 54.151 54.840 -0.771 0.000 0.815 71 L CB 1.497 42.630 42.059 -1.543 0.000 1.247 71 L HN 0.431 nan 8.230 nan 0.000 0.421 72 Y N 5.572 125.667 120.300 -0.341 0.000 2.350 72 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 72 Y C -1.159 174.634 175.900 -0.178 0.000 0.961 72 Y CA -1.099 56.868 58.100 -0.221 0.000 1.100 72 Y CB 1.315 39.680 38.460 -0.159 0.000 1.179 72 Y HN 0.523 nan 8.280 nan 0.000 0.454 73 I N 5.652 125.709 120.570 -0.854 0.000 2.355 73 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 73 I C -0.178 175.435 176.117 -0.841 0.000 0.999 73 I CA -0.545 60.366 61.300 -0.649 0.000 1.163 73 I CB 1.423 39.169 38.000 -0.424 0.000 1.316 73 I HN 0.548 nan 8.210 nan 0.000 0.454 74 S N 3.574 118.914 115.700 -0.600 0.000 2.545 74 S HA 0.102 4.572 4.470 -0.000 0.000 0.275 74 S C 0.507 174.991 174.600 -0.195 0.000 1.299 74 S CA -0.200 57.786 58.200 -0.358 0.000 1.048 74 S CB 1.097 64.239 63.200 -0.097 0.000 0.938 74 S HN 0.785 nan 8.310 nan 0.000 0.496 75 S N 2.998 118.619 115.700 -0.130 0.000 3.310 75 S HA -0.164 4.306 4.470 -0.000 0.000 0.381 75 S C 0.203 174.748 174.600 -0.091 0.000 0.908 75 S CA 0.029 58.181 58.200 -0.080 0.000 1.333 75 S CB -1.275 61.899 63.200 -0.044 0.000 0.931 75 S HN 0.733 nan 8.310 nan 0.000 0.570 76 S N 3.366 119.001 115.700 -0.108 0.000 2.568 76 S HA 0.264 4.734 4.470 -0.000 0.000 0.282 76 S C 0.402 174.967 174.600 -0.058 0.000 1.338 76 S CA -0.229 57.913 58.200 -0.097 0.000 1.045 76 S CB 0.807 63.946 63.200 -0.102 0.000 0.873 76 S HN 0.778 nan 8.310 nan 0.000 0.516 77 Q N 0.094 119.869 119.800 -0.042 0.000 2.399 77 Q HA 0.350 4.690 4.340 -0.000 0.000 0.276 77 Q C 1.298 177.296 176.000 -0.005 0.000 1.098 77 Q CA -0.696 55.093 55.803 -0.023 0.000 0.827 77 Q CB 1.147 29.875 28.738 -0.017 0.000 1.386 77 Q HN 0.792 nan 8.270 nan 0.000 0.443 78 T N -3.318 111.234 114.554 -0.002 0.000 2.803 78 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 78 T C 1.696 176.422 174.700 0.043 0.000 1.052 78 T CA 2.006 64.113 62.100 0.011 0.000 1.136 78 T CB -0.680 68.185 68.868 -0.004 0.000 0.864 78 T HN 0.814 nan 8.240 nan 0.000 0.467 79 T N -0.537 114.044 114.554 0.045 0.000 3.072 79 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 79 T C 1.338 176.086 174.700 0.081 0.000 1.127 79 T CA 0.757 62.904 62.100 0.078 0.000 1.107 79 T CB -0.349 68.560 68.868 0.068 0.000 0.910 79 T HN 0.262 nan 8.240 nan 0.000 0.513 80 D N 1.788 122.220 120.400 0.054 0.000 2.312 80 D HA 0.067 4.707 4.640 -0.000 0.000 0.211 80 D C 0.783 177.204 176.300 0.203 0.000 0.964 80 D CA 0.299 54.339 54.000 0.066 0.000 0.877 80 D CB -0.271 40.549 40.800 0.033 0.000 0.924 80 D HN 0.359 nan 8.370 nan 0.000 0.515 81 S N -0.118 115.689 115.700 0.179 0.000 2.558 81 S HA 0.405 4.875 4.470 -0.000 0.000 0.287 81 S C 0.802 175.585 174.600 0.305 0.000 1.321 81 S CA 0.508 58.833 58.200 0.207 0.000 1.048 81 S CB 1.073 64.338 63.200 0.108 0.000 0.844 81 S HN 0.462 nan 8.310 nan 0.000 0.512 82 G N 0.488 109.441 108.800 0.254 0.000 2.356 82 G HA2 0.294 4.254 3.960 -0.000 0.000 0.288 82 G HA3 0.294 4.254 3.960 -0.000 0.000 0.288 82 G C -1.703 173.235 174.900 0.062 0.000 1.302 82 G CA -0.792 44.386 45.100 0.130 0.000 0.887 82 G HN 0.731 nan 8.290 nan 0.000 0.521 83 V N 0.369 120.205 119.914 -0.131 0.000 2.435 83 V HA 0.622 4.742 4.120 -0.000 0.000 0.290 83 V C -0.933 175.017 176.094 -0.239 0.000 1.030 83 V CA -0.594 61.613 62.300 -0.156 0.000 0.881 83 V CB 1.212 32.884 31.823 -0.251 0.000 0.983 83 V HN 0.594 nan 8.190 nan 0.000 0.445 84 Y N 3.813 124.096 120.300 -0.029 0.000 2.331 84 Y HA 0.657 5.207 4.550 -0.000 0.000 0.338 84 Y C -0.389 175.569 175.900 0.096 0.000 0.992 84 Y CA -0.404 57.827 58.100 0.217 0.000 1.121 84 Y CB 1.569 40.219 38.460 0.317 0.000 1.184 84 Y HN 0.501 nan 8.280 nan 0.000 0.469 85 F N 1.924 122.228 119.950 0.589 0.000 2.495 85 F HA 0.504 5.031 4.527 -0.000 0.000 0.327 85 F C -0.208 175.738 175.800 0.243 0.000 1.103 85 F CA -1.084 57.182 58.000 0.444 0.000 0.949 85 F CB 1.299 40.626 39.000 0.545 0.000 1.142 85 F HN 0.408 nan 8.300 nan 0.000 0.457 86 c N 3.233 121.843 118.600 0.016 0.000 2.341 86 c HA 0.945 5.515 4.570 -0.000 0.000 0.338 86 c C -0.279 173.590 174.090 -0.369 0.000 1.257 86 c CA -0.151 55.838 56.329 -0.566 0.000 1.883 86 c CB -0.606 41.419 42.510 -0.807 0.000 2.334 86 c HN 0.926 nan 8.230 nan 0.000 0.524 87 A N 3.800 126.327 122.820 -0.489 0.000 2.539 87 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 87 A C -0.882 176.464 177.584 -0.396 0.000 1.073 87 A CA 0.021 51.666 52.037 -0.653 0.000 0.700 87 A CB 1.489 19.663 19.000 -1.377 0.000 1.296 87 A HN 1.987 nan 8.150 nan 0.000 0.405 88 A N 0.456 123.088 122.820 -0.314 0.000 2.587 88 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 88 A C -1.773 175.726 177.584 -0.143 0.000 1.087 88 A CA -0.495 51.401 52.037 -0.235 0.000 0.692 88 A CB 0.992 19.807 19.000 -0.309 0.000 1.291 88 A HN 1.043 nan 8.150 nan 0.000 0.407 89 L N 1.556 122.719 121.223 -0.100 0.000 2.290 89 L HA 0.398 4.738 4.340 -0.000 0.000 0.284 89 L C 0.072 176.918 176.870 -0.040 0.000 1.078 89 L CA -0.186 54.623 54.840 -0.053 0.000 0.815 89 L CB 0.600 42.642 42.059 -0.030 0.000 1.162 89 L HN 0.569 nan 8.230 nan 0.000 0.435 90 I N 4.331 124.888 120.570 -0.021 0.000 2.671 90 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 90 I C 0.994 177.110 176.117 -0.001 0.000 1.148 90 I CA 0.172 61.469 61.300 -0.005 0.000 1.386 90 I CB -0.037 37.966 38.000 0.004 0.000 1.406 90 I HN 0.590 nan 8.210 nan 0.000 0.540 91 Q N 5.562 125.364 119.800 0.003 0.000 2.368 91 Q HA -0.084 4.256 4.340 -0.000 0.000 0.331 91 Q C 1.097 177.102 176.000 0.008 0.000 1.086 91 Q CA 1.361 57.168 55.803 0.007 0.000 1.031 91 Q CB 0.369 29.116 28.738 0.016 0.000 1.125 91 Q HN 1.045 nan 8.270 nan 0.000 0.389 92 G N 1.524 110.329 108.800 0.007 0.000 2.195 92 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.224 92 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.224 92 G C -0.168 174.735 174.900 0.005 0.000 0.990 92 G CA -0.031 45.073 45.100 0.007 0.000 0.639 92 G HN 1.145 nan 8.290 nan 0.000 0.514 93 A N -1.233 121.589 122.820 0.003 0.000 2.536 93 A HA 0.760 5.080 4.320 -0.000 0.000 0.293 93 A C -0.463 177.120 177.584 -0.001 0.000 1.119 93 A CA -0.096 51.942 52.037 0.001 0.000 0.654 93 A CB 0.527 19.528 19.000 0.002 0.000 1.291 93 A HN 0.268 nan 8.150 nan 0.000 0.439 94 Q N 0.441 120.240 119.800 -0.002 0.000 2.341 94 Q HA 0.166 4.506 4.340 -0.000 0.000 0.325 94 Q C -0.516 175.483 176.000 -0.002 0.000 0.920 94 Q CA 0.043 55.843 55.803 -0.005 0.000 1.065 94 Q CB 0.510 29.244 28.738 -0.007 0.000 1.218 94 Q HN 0.527 nan 8.270 nan 0.000 0.434 95 K N 1.508 121.908 120.400 -0.001 0.000 2.284 95 K HA 0.194 4.514 4.320 -0.000 0.000 0.287 95 K C -0.732 175.869 176.600 0.001 0.000 1.081 95 K CA -0.420 55.869 56.287 0.003 0.000 0.910 95 K CB 0.338 32.842 32.500 0.005 0.000 1.088 95 K HN 0.043 nan 8.250 nan 0.000 0.478 96 L N 6.993 128.223 121.223 0.012 0.000 2.255 96 L HA 0.303 4.643 4.340 -0.000 0.000 0.289 96 L C -0.907 175.993 176.870 0.049 0.000 1.046 96 L CA -0.473 54.369 54.840 0.004 0.000 0.816 96 L CB 1.164 43.237 42.059 0.023 0.000 1.197 96 L HN 0.424 nan 8.230 nan 0.000 0.427 97 V N 1.917 121.830 119.914 -0.003 0.000 2.667 97 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 97 V C -0.458 175.632 176.094 -0.008 0.000 1.048 97 V CA -0.649 61.690 62.300 0.065 0.000 0.928 97 V CB 1.544 33.393 31.823 0.043 0.000 1.004 97 V HN 0.547 nan 8.190 nan 0.000 0.444 98 F N 2.020 121.932 119.950 -0.063 0.000 2.432 98 F HA 0.823 5.350 4.527 -0.000 0.000 0.329 98 F C 1.288 177.110 175.800 0.038 0.000 1.076 98 F CA 0.432 58.404 58.000 -0.048 0.000 1.018 98 F CB 1.830 40.723 39.000 -0.178 0.000 1.201 98 F HN 0.943 nan 8.300 nan 0.000 0.489 99 G N 0.811 109.764 108.800 0.256 0.000 2.684 99 G HA2 0.165 4.125 3.960 -0.000 0.000 0.255 99 G HA3 0.165 4.125 3.960 -0.000 0.000 0.255 99 G C 0.487 175.634 174.900 0.411 0.000 1.219 99 G CA -0.387 44.878 45.100 0.276 0.000 0.901 99 G HN 0.651 nan 8.290 nan 0.000 0.548 100 Q N -0.167 119.807 119.800 0.290 0.000 2.432 100 Q HA 0.243 4.583 4.340 -0.000 0.000 0.205 100 Q C 0.852 177.021 176.000 0.282 0.000 0.945 100 Q CA 1.043 57.017 55.803 0.284 0.000 0.924 100 Q CB -0.327 28.509 28.738 0.164 0.000 1.016 100 Q HN 1.851 nan 8.270 nan 0.000 0.503 101 G N 0.162 109.065 108.800 0.171 0.000 2.690 101 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.686 101 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.686 101 G C -1.012 173.837 174.900 -0.084 0.000 1.277 101 G CA -0.276 44.657 45.100 -0.279 0.000 0.799 101 G HN 0.190 nan 8.290 nan 0.000 0.613 102 T N 1.445 115.965 114.554 -0.057 0.000 2.791 102 T HA 0.568 4.918 4.350 -0.000 0.000 0.288 102 T C 0.475 175.213 174.700 0.063 0.000 0.999 102 T CA -0.555 61.584 62.100 0.064 0.000 0.952 102 T CB 1.113 70.077 68.868 0.160 0.000 0.938 102 T HN 0.638 nan 8.240 nan 0.000 0.444 103 R N 2.444 122.969 120.500 0.042 0.000 2.242 103 R HA 0.386 4.726 4.340 -0.000 0.000 0.334 103 R C -0.607 175.753 176.300 0.101 0.000 1.071 103 R CA -0.513 55.623 56.100 0.061 0.000 0.922 103 R CB 0.036 30.355 30.300 0.033 0.000 1.023 103 R HN 0.358 nan 8.270 nan 0.000 0.458 104 L N 3.003 124.332 121.223 0.177 0.000 2.264 104 L HA 0.419 4.759 4.340 -0.000 0.000 0.289 104 L C -0.719 176.225 176.870 0.123 0.000 1.044 104 L CA 0.390 55.323 54.840 0.155 0.000 0.807 104 L CB 1.757 43.958 42.059 0.237 0.000 1.192 104 L HN 0.536 nan 8.230 nan 0.000 0.425 105 T N 6.438 121.033 114.554 0.069 0.000 2.786 105 T HA 0.552 4.902 4.350 -0.000 0.000 0.283 105 T C -0.389 174.330 174.700 0.033 0.000 0.992 105 T CA -0.316 61.816 62.100 0.053 0.000 0.954 105 T CB 0.997 69.887 68.868 0.037 0.000 0.934 105 T HN 0.266 nan 8.240 nan 0.000 0.440 106 I N 4.141 124.729 120.570 0.030 0.000 2.330 106 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 106 I C 0.075 176.190 176.117 -0.003 0.000 1.001 106 I CA -0.916 60.388 61.300 0.007 0.000 1.193 106 I CB 0.958 38.959 38.000 0.001 0.000 1.345 106 I HN 0.506 nan 8.210 nan 0.000 0.461 107 N N 8.376 127.070 118.700 -0.011 0.000 2.529 107 N HA 0.338 5.078 4.740 -0.000 0.000 0.278 107 N C -2.374 173.113 175.510 -0.040 0.000 1.146 107 N CA -1.255 51.782 53.050 -0.022 0.000 0.980 107 N CB 0.916 39.395 38.487 -0.015 0.000 1.124 107 N HN 0.307 nan 8.380 nan 0.000 0.458 108 P HA 0.081 nan 4.420 nan 0.000 0.271 108 P C -0.819 176.433 177.300 -0.080 0.000 1.218 108 P CA -0.118 62.931 63.100 -0.084 0.000 0.780 108 P CB 0.628 32.250 31.700 -0.130 0.000 0.901 109 N N 2.063 120.720 118.700 -0.072 0.000 2.411 109 N HA 0.183 4.923 4.740 -0.000 0.000 0.259 109 N C -0.206 175.251 175.510 -0.088 0.000 1.103 109 N CA -0.522 52.489 53.050 -0.064 0.000 0.954 109 N CB 0.189 38.649 38.487 -0.045 0.000 1.085 109 N HN 0.291 nan 8.380 nan 0.000 0.485 110 I N 3.831 124.346 120.570 -0.092 0.000 2.308 110 I HA -0.004 4.166 4.170 -0.000 0.000 0.293 110 I C 1.379 177.456 176.117 -0.067 0.000 1.078 110 I CA -0.247 60.982 61.300 -0.118 0.000 1.292 110 I CB 0.997 38.914 38.000 -0.139 0.000 1.423 110 I HN 0.649 nan 8.210 nan 0.000 0.493 111 Q N 5.042 124.808 119.800 -0.057 0.000 2.269 111 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 111 Q C -0.171 175.829 176.000 0.001 0.000 0.946 111 Q CA 1.127 56.918 55.803 -0.020 0.000 0.877 111 Q CB 0.062 28.793 28.738 -0.011 0.000 0.963 111 Q HN 0.502 nan 8.270 nan 0.000 0.472 112 N N 2.092 120.799 118.700 0.012 0.000 2.844 112 N HA 0.339 5.079 4.740 -0.000 0.000 0.268 112 N C -2.635 172.895 175.510 0.033 0.000 1.574 112 N CA -1.070 52.000 53.050 0.033 0.000 0.838 112 N CB 1.534 40.058 38.487 0.061 0.000 1.177 112 N HN 0.129 nan 8.380 nan 0.000 0.495 113 P HA 0.113 nan 4.420 nan 0.000 0.268 113 P C -0.194 177.129 177.300 0.037 0.000 1.204 113 P CA 0.220 63.329 63.100 0.015 0.000 0.768 113 P CB 0.889 32.602 31.700 0.021 0.000 0.842 114 D N 2.520 122.948 120.400 0.047 0.000 2.879 114 D HA 0.176 4.816 4.640 -0.000 0.000 0.351 114 D C -2.445 173.907 176.300 0.087 0.000 1.239 114 D CA -1.998 52.040 54.000 0.063 0.000 0.771 114 D CB 0.192 41.035 40.800 0.071 0.000 1.176 114 D HN 0.160 nan 8.370 nan 0.000 0.496 115 P HA 0.302 nan 4.420 nan 0.000 0.264 115 P C -0.819 176.545 177.300 0.106 0.000 1.193 115 P CA -0.056 63.130 63.100 0.143 0.000 0.763 115 P CB 1.237 33.080 31.700 0.238 0.000 0.810 116 A N 3.037 125.877 122.820 0.033 0.000 2.574 116 A HA 0.550 4.870 4.320 -0.000 0.000 0.297 116 A C -1.240 176.073 177.584 -0.451 0.000 1.062 116 A CA -0.594 51.268 52.037 -0.293 0.000 0.686 116 A CB 1.529 20.313 19.000 -0.360 0.000 1.285 116 A HN 0.245 nan 8.150 nan 0.000 0.403 117 V N 2.491 121.931 119.914 -0.789 0.000 2.357 117 V HA 0.457 4.577 4.120 -0.000 0.000 0.284 117 V C -1.236 174.571 176.094 -0.478 0.000 1.018 117 V CA -0.373 61.634 62.300 -0.490 0.000 0.841 117 V CB 0.402 32.020 31.823 -0.343 0.000 0.991 117 V HN 0.712 nan 8.190 nan 0.000 0.437 118 Y N 2.305 122.645 120.300 0.067 0.000 2.387 118 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 118 Y C 0.389 176.364 175.900 0.125 0.000 1.133 118 Y CA -0.895 57.250 58.100 0.074 0.000 1.152 118 Y CB 1.406 39.921 38.460 0.090 0.000 1.215 118 Y HN 0.569 nan 8.280 nan 0.000 0.466 119 Q N 2.364 122.327 119.800 0.272 0.000 2.331 119 Q HA 0.475 4.815 4.340 -0.000 0.000 0.257 119 Q C -1.415 174.698 176.000 0.189 0.000 0.957 119 Q CA -0.558 55.373 55.803 0.213 0.000 0.923 119 Q CB 0.656 29.486 28.738 0.153 0.000 1.212 119 Q HN 0.646 nan 8.270 nan 0.000 0.443 120 L N 2.912 124.246 121.223 0.185 0.000 2.488 120 L HA 0.550 4.890 4.340 -0.000 0.000 0.249 120 L C 0.060 176.995 176.870 0.109 0.000 1.151 120 L CA -0.071 54.848 54.840 0.131 0.000 0.806 120 L CB 0.943 43.078 42.059 0.127 0.000 1.261 120 L HN 0.644 nan 8.230 nan 0.000 0.484 121 R N -0.708 119.838 120.500 0.076 0.000 2.808 121 R HA 0.282 4.622 4.340 -0.000 0.000 0.272 121 R C -1.422 174.904 176.300 0.042 0.000 0.995 121 R CA -1.055 55.084 56.100 0.065 0.000 0.917 121 R CB 1.374 31.708 30.300 0.057 0.000 1.217 121 R HN 0.486 nan 8.270 nan 0.000 0.471 122 D N 1.072 121.492 120.400 0.034 0.000 2.450 122 D HA -0.065 4.575 4.640 -0.000 0.000 0.247 122 D C 1.139 177.446 176.300 0.011 0.000 1.162 122 D CA 0.524 54.532 54.000 0.014 0.000 0.879 122 D CB 1.171 41.976 40.800 0.009 0.000 1.163 122 D HN 0.626 nan 8.370 nan 0.000 0.472 123 S N 3.506 119.208 115.700 0.003 0.000 2.407 123 S HA -0.194 4.276 4.470 -0.000 0.000 0.235 123 S C 0.728 175.329 174.600 0.002 0.000 1.036 123 S CA 1.023 59.225 58.200 0.002 0.000 1.013 123 S CB 0.265 63.463 63.200 -0.003 0.000 0.820 123 S HN 0.463 nan 8.310 nan 0.000 0.476 129 S N 2.304 118.109 115.700 0.175 0.000 2.585 129 S HA 0.606 5.076 4.470 -0.000 0.000 0.277 129 S C -0.591 174.210 174.600 0.335 0.000 1.241 129 S CA -0.433 57.919 58.200 0.253 0.000 1.041 129 S CB 1.204 64.615 63.200 0.351 0.000 0.987 129 S HN 0.275 nan 8.310 nan 0.000 0.512 130 V N 4.200 124.302 119.914 0.314 0.000 2.448 130 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 130 V C -0.480 175.847 176.094 0.389 0.000 1.025 130 V CA -0.743 61.774 62.300 0.361 0.000 0.859 130 V CB 1.069 33.017 31.823 0.207 0.000 0.988 130 V HN 1.054 nan 8.190 nan 0.000 0.431 131 c N 5.830 124.723 118.600 0.490 0.000 2.351 131 c HA 0.696 5.266 4.570 -0.000 0.000 0.326 131 c C -0.135 174.292 174.090 0.562 0.000 1.272 131 c CA -0.710 55.902 56.329 0.472 0.000 1.650 131 c CB 0.946 43.721 42.510 0.443 0.000 2.257 131 c HN 0.763 nan 8.230 nan 0.000 0.505 132 L N 4.223 125.725 121.223 0.465 0.000 2.298 132 L HA 0.601 4.941 4.340 -0.000 0.000 0.284 132 L C -0.864 176.199 176.870 0.321 0.000 1.013 132 L CA -0.134 54.958 54.840 0.419 0.000 0.824 132 L CB 0.381 42.654 42.059 0.356 0.000 1.221 132 L HN 0.611 nan 8.230 nan 0.000 0.418 133 F N 4.806 124.714 119.950 -0.071 0.000 2.404 133 F HA 0.655 5.182 4.527 -0.000 0.000 0.358 133 F C 0.004 175.854 175.800 0.084 0.000 1.120 133 F CA -0.162 57.646 58.000 -0.320 0.000 1.144 133 F CB 0.820 39.151 39.000 -1.116 0.000 1.133 133 F HN 0.600 nan 8.300 nan 0.000 0.495 134 T N 3.975 118.530 114.554 0.002 0.000 2.883 134 T HA 0.421 4.771 4.350 -0.000 0.000 0.301 134 T C -0.989 173.599 174.700 -0.187 0.000 1.158 134 T CA -0.355 61.676 62.100 -0.114 0.000 1.007 134 T CB 1.026 69.951 68.868 0.096 0.000 1.186 134 T HN 0.553 nan 8.240 nan 0.000 0.499 135 D N 0.264 120.444 120.400 -0.368 0.000 3.091 135 D HA -0.118 4.521 4.640 -0.000 0.000 0.216 135 D C -0.236 175.940 176.300 -0.207 0.000 1.129 135 D CA 1.300 55.167 54.000 -0.222 0.000 0.913 135 D CB -2.132 38.679 40.800 0.019 0.000 1.101 135 D HN 0.478 nan 8.370 nan 0.000 0.426 136 F N 0.364 120.133 119.950 -0.302 0.000 2.380 136 F HA 0.589 5.115 4.527 -0.000 0.000 0.321 136 F C 1.006 176.702 175.800 -0.174 0.000 1.103 136 F CA -1.273 56.573 58.000 -0.256 0.000 1.067 136 F CB 0.638 39.371 39.000 -0.445 0.000 1.265 136 F HN -0.193 nan 8.300 nan 0.000 0.517 137 D N -0.389 120.085 120.400 0.124 0.000 2.466 137 D HA 0.165 4.805 4.640 -0.000 0.000 0.262 137 D C 0.419 176.781 176.300 0.104 0.000 1.177 137 D CA -0.801 53.219 54.000 0.034 0.000 1.035 137 D CB 1.003 41.819 40.800 0.027 0.000 1.105 137 D HN 0.505 nan 8.370 nan 0.000 0.551 138 S N -0.561 115.162 115.700 0.037 0.000 2.603 138 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 138 S C 1.542 176.189 174.600 0.079 0.000 0.972 138 S CA 0.117 58.351 58.200 0.056 0.000 0.935 138 S CB -0.111 63.092 63.200 0.005 0.000 0.769 138 S HN 0.357 nan 8.310 nan 0.000 0.536 139 Q N 1.358 121.206 119.800 0.080 0.000 2.046 139 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 139 Q C 0.792 176.838 176.000 0.077 0.000 0.975 139 Q CA 0.956 56.800 55.803 0.068 0.000 0.836 139 Q CB -1.206 27.566 28.738 0.057 0.000 0.896 139 Q HN 0.359 nan 8.270 nan 0.000 0.428 140 T N 2.501 117.118 114.554 0.106 0.000 2.902 140 T HA 0.060 4.410 4.350 -0.000 0.000 0.301 140 T C 0.256 174.965 174.700 0.014 0.000 1.012 140 T CA 0.049 62.169 62.100 0.033 0.000 1.151 140 T CB 0.237 69.058 68.868 -0.080 0.000 0.946 140 T HN 0.147 nan 8.240 nan 0.000 0.542 141 N N 1.889 120.587 118.700 -0.002 0.000 2.370 141 N HA 0.430 5.169 4.740 -0.000 0.000 0.303 141 N C -1.142 174.370 175.510 0.002 0.000 1.103 141 N CA -0.565 52.495 53.050 0.017 0.000 0.848 141 N CB 1.653 40.163 38.487 0.039 0.000 1.235 141 N HN 0.224 nan 8.380 nan 0.000 0.496 142 V N 2.190 122.129 119.914 0.043 0.000 2.370 142 V HA 0.229 4.349 4.120 -0.000 0.000 0.279 142 V C 0.187 176.345 176.094 0.107 0.000 1.029 142 V CA -0.595 61.765 62.300 0.101 0.000 0.870 142 V CB 1.067 32.999 31.823 0.181 0.000 0.984 142 V HN 0.607 nan 8.190 nan 0.000 0.451 143 S N 3.892 119.648 115.700 0.094 0.000 2.601 143 S HA 0.413 4.883 4.470 -0.000 0.000 0.271 143 S C -0.084 174.553 174.600 0.061 0.000 1.305 143 S CA -0.668 57.569 58.200 0.062 0.000 1.022 143 S CB 1.116 64.335 63.200 0.032 0.000 0.940 143 S HN 0.712 nan 8.310 nan 0.000 0.525 144 Q N 1.300 121.118 119.800 0.030 0.000 2.382 144 Q HA 0.309 4.649 4.340 -0.000 0.000 0.229 144 Q C 0.297 176.275 176.000 -0.037 0.000 1.006 144 Q CA 0.019 55.825 55.803 0.004 0.000 0.916 144 Q CB 0.595 29.333 28.738 0.001 0.000 1.235 144 Q HN 0.687 nan 8.270 nan 0.000 0.512 145 S N 0.584 116.234 115.700 -0.084 0.000 2.549 145 S HA 0.057 4.527 4.470 -0.000 0.000 0.283 145 S C 0.261 174.793 174.600 -0.113 0.000 1.320 145 S CA -0.127 57.994 58.200 -0.132 0.000 1.058 145 S CB 0.263 63.327 63.200 -0.227 0.000 0.882 145 S HN 0.470 nan 8.310 nan 0.000 0.498 146 K N 2.443 122.782 120.400 -0.101 0.000 2.437 146 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 146 K C -0.190 176.346 176.600 -0.106 0.000 1.024 146 K CA -0.008 56.226 56.287 -0.087 0.000 1.148 146 K CB 0.178 32.640 32.500 -0.063 0.000 0.860 146 K HN 0.568 nan 8.250 nan 0.000 0.515 147 D N 0.244 120.554 120.400 -0.149 0.000 2.391 147 D HA 0.049 4.689 4.640 -0.000 0.000 0.245 147 D C 0.859 177.009 176.300 -0.251 0.000 1.069 147 D CA -0.149 53.749 54.000 -0.170 0.000 0.831 147 D CB 1.798 42.504 40.800 -0.157 0.000 1.204 147 D HN 0.007 nan 8.370 nan 0.000 0.503 148 S N 2.756 118.331 115.700 -0.209 0.000 2.402 148 S HA -0.259 4.211 4.470 -0.000 0.000 0.233 148 S C 0.779 175.143 174.600 -0.394 0.000 1.030 148 S CA 1.465 59.526 58.200 -0.233 0.000 1.003 148 S CB -0.266 62.854 63.200 -0.133 0.000 0.813 148 S HN 0.640 nan 8.310 nan 0.000 0.477 149 D N 0.332 120.493 120.400 -0.398 0.000 2.559 149 D HA 0.369 5.009 4.640 -0.000 0.000 0.234 149 D C -0.502 175.383 176.300 -0.690 0.000 1.226 149 D CA -0.506 53.171 54.000 -0.539 0.000 0.830 149 D CB 0.223 40.892 40.800 -0.218 0.000 1.028 149 D HN 0.256 nan 8.370 nan 0.000 0.492 150 V N 1.186 120.656 119.914 -0.739 0.000 2.398 150 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 150 V C -0.976 174.536 176.094 -0.970 0.000 1.026 150 V CA -0.807 61.045 62.300 -0.746 0.000 0.868 150 V CB 0.650 32.237 31.823 -0.393 0.000 0.982 150 V HN 0.087 nan 8.190 nan 0.000 0.443 151 Y N 4.894 124.719 120.300 -0.792 0.000 2.335 151 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 151 Y C 0.105 175.526 175.900 -0.798 0.000 0.977 151 Y CA -0.785 56.739 58.100 -0.960 0.000 1.114 151 Y CB 1.502 38.896 38.460 -1.777 0.000 1.182 151 Y HN 0.426 nan 8.280 nan 0.000 0.463 152 I N 3.405 123.797 120.570 -0.296 0.000 2.447 152 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 152 I C -0.069 176.088 176.117 0.066 0.000 1.023 152 I CA -0.865 60.391 61.300 -0.074 0.000 1.083 152 I CB 2.181 40.151 38.000 -0.050 0.000 1.245 152 I HN 0.629 nan 8.210 nan 0.000 0.434 153 T N 0.457 115.141 114.554 0.217 0.000 2.849 153 T HA 0.253 4.603 4.350 -0.000 0.000 0.284 153 T C -0.091 174.744 174.700 0.225 0.000 1.004 153 T CA -0.640 61.601 62.100 0.235 0.000 1.021 153 T CB 1.788 70.840 68.868 0.308 0.000 1.013 153 T HN 0.427 nan 8.240 nan 0.000 0.527 154 D N 0.371 120.876 120.400 0.175 0.000 2.360 154 D HA 0.185 4.824 4.640 -0.000 0.000 0.242 154 D C 0.195 176.612 176.300 0.195 0.000 1.184 154 D CA -0.479 53.620 54.000 0.165 0.000 0.930 154 D CB 0.732 41.602 40.800 0.116 0.000 1.161 154 D HN 0.764 nan 8.370 nan 0.000 0.447 155 K N -0.154 120.370 120.400 0.206 0.000 2.382 155 K HA 0.324 4.644 4.320 -0.000 0.000 0.275 155 K C -0.285 176.391 176.600 0.127 0.000 1.009 155 K CA -0.581 55.846 56.287 0.232 0.000 0.970 155 K CB 0.475 33.184 32.500 0.347 0.000 0.934 155 K HN 0.431 nan 8.250 nan 0.000 0.479 156 C N 0.263 119.611 119.300 0.079 0.000 2.898 156 C HA 0.668 5.128 4.460 -0.000 0.000 0.304 156 C C -0.540 174.426 174.990 -0.039 0.000 1.237 156 C CA -1.015 58.017 59.018 0.024 0.000 1.529 156 C CB 0.917 28.678 27.740 0.035 0.000 2.021 156 C HN 0.652 nan 8.230 nan 0.000 0.474 157 V N 3.865 123.750 119.914 -0.049 0.000 2.406 157 V HA 0.448 4.568 4.120 -0.000 0.000 0.272 157 V C 0.157 176.217 176.094 -0.057 0.000 1.043 157 V CA -0.178 62.072 62.300 -0.085 0.000 0.915 157 V CB 1.016 32.795 31.823 -0.073 0.000 0.988 157 V HN 0.921 nan 8.190 nan 0.000 0.466 158 L N 4.009 125.189 121.223 -0.071 0.000 2.334 158 L HA 0.748 5.088 4.340 -0.000 0.000 0.276 158 L C -1.070 175.780 176.870 -0.035 0.000 1.014 158 L CA -0.400 54.425 54.840 -0.025 0.000 0.815 158 L CB 2.083 44.143 42.059 0.001 0.000 1.268 158 L HN 0.623 nan 8.230 nan 0.000 0.428 159 D N 5.447 125.851 120.400 0.007 0.000 2.462 159 D HA 0.311 4.951 4.640 -0.000 0.000 0.245 159 D C -0.692 175.644 176.300 0.061 0.000 1.122 159 D CA -0.217 53.790 54.000 0.012 0.000 0.864 159 D CB 1.240 42.048 40.800 0.014 0.000 1.098 159 D HN 0.505 nan 8.370 nan 0.000 0.541 160 M N 3.809 123.477 119.600 0.115 0.000 2.775 160 M HA 0.225 4.705 4.480 -0.000 0.000 0.313 160 M C 1.518 177.877 176.300 0.099 0.000 1.429 160 M CA -0.185 55.190 55.300 0.125 0.000 1.494 160 M CB 0.803 33.515 32.600 0.187 0.000 1.274 160 M HN 0.234 nan 8.290 nan 0.000 0.491 161 R N 0.638 121.176 120.500 0.064 0.000 2.148 161 R HA -0.103 4.237 4.340 -0.000 0.000 0.223 161 R C 2.307 178.633 176.300 0.043 0.000 1.088 161 R CA 1.728 57.857 56.100 0.048 0.000 0.985 161 R CB 0.187 30.510 30.300 0.037 0.000 0.880 161 R HN 0.747 nan 8.270 nan 0.000 0.451 162 S N -0.508 115.215 115.700 0.039 0.000 2.428 162 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 162 S C 1.759 176.378 174.600 0.031 0.000 1.014 162 S CA 0.803 59.019 58.200 0.027 0.000 0.957 162 S CB 0.057 63.267 63.200 0.017 0.000 0.784 162 S HN 0.273 nan 8.310 nan 0.000 0.499 163 M N 0.896 120.526 119.600 0.050 0.000 2.428 163 M HA 0.188 4.668 4.480 -0.000 0.000 0.239 163 M C 0.148 176.507 176.300 0.098 0.000 1.121 163 M CA 0.323 55.656 55.300 0.055 0.000 1.019 163 M CB -0.426 32.200 32.600 0.042 0.000 1.485 163 M HN 0.192 nan 8.290 nan 0.000 0.484 164 D N 1.766 122.221 120.400 0.091 0.000 2.735 164 D HA -0.239 4.401 4.640 -0.000 0.000 0.235 164 D C -1.315 175.067 176.300 0.137 0.000 1.175 164 D CA 0.674 54.725 54.000 0.084 0.000 0.683 164 D CB -0.911 39.921 40.800 0.053 0.000 1.008 164 D HN 0.342 nan 8.370 nan 0.000 0.416 165 F N 0.961 120.900 119.950 -0.018 0.000 2.562 165 F HA 0.500 5.027 4.527 -0.000 0.000 0.319 165 F C -0.713 175.068 175.800 -0.033 0.000 1.154 165 F CA -0.825 57.159 58.000 -0.026 0.000 0.931 165 F CB 1.183 40.167 39.000 -0.027 0.000 1.198 165 F HN -0.164 nan 8.300 nan 0.000 0.444 166 K N 4.067 124.045 120.400 -0.703 0.000 2.207 166 K HA 0.730 5.050 4.320 -0.000 0.000 0.255 166 K C -1.010 175.097 176.600 -0.821 0.000 0.941 166 K CA -0.810 55.148 56.287 -0.549 0.000 0.825 166 K CB 2.023 34.337 32.500 -0.310 0.000 1.119 166 K HN 0.677 nan 8.250 nan 0.000 0.430 167 S N 1.086 116.481 115.700 -0.509 0.000 2.569 167 S HA 0.433 4.903 4.470 -0.000 0.000 0.280 167 S C -0.905 173.477 174.600 -0.363 0.000 1.111 167 S CA -1.174 56.762 58.200 -0.439 0.000 0.887 167 S CB 1.191 64.249 63.200 -0.237 0.000 1.095 167 S HN 0.594 nan 8.310 nan 0.000 0.476 168 N N 0.700 119.075 118.700 -0.542 0.000 2.473 168 N HA 0.713 5.453 4.740 -0.000 0.000 0.291 168 N C -0.561 174.514 175.510 -0.726 0.000 1.083 168 N CA -0.448 52.190 53.050 -0.686 0.000 0.951 168 N CB 1.516 39.330 38.487 -1.122 0.000 1.164 168 N HN 0.856 nan 8.380 nan 0.000 0.480 169 S N 0.090 115.588 115.700 -0.337 0.000 2.638 169 S HA 0.877 5.347 4.470 -0.000 0.000 0.274 169 S C -1.475 173.236 174.600 0.184 0.000 1.157 169 S CA -0.968 57.174 58.200 -0.096 0.000 0.826 169 S CB 1.785 64.985 63.200 0.000 0.000 1.139 169 S HN 0.633 nan 8.310 nan 0.000 0.474 170 A N 0.499 123.495 122.820 0.294 0.000 2.515 170 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 170 A C -1.251 176.620 177.584 0.480 0.000 1.059 170 A CA -0.770 51.493 52.037 0.377 0.000 0.698 170 A CB 1.655 20.915 19.000 0.433 0.000 1.289 170 A HN 1.100 nan 8.150 nan 0.000 0.404 171 V N 0.822 121.051 119.914 0.525 0.000 2.513 171 V HA 0.793 4.913 4.120 -0.000 0.000 0.299 171 V C 0.400 176.887 176.094 0.656 0.000 1.035 171 V CA -0.002 62.659 62.300 0.602 0.000 0.889 171 V CB 1.526 33.639 31.823 0.484 0.000 0.988 171 V HN 1.436 nan 8.190 nan 0.000 0.440 172 A N 4.434 127.627 122.820 0.621 0.000 2.386 172 A HA 0.994 5.314 4.320 -0.000 0.000 0.311 172 A C -1.342 176.538 177.584 0.494 0.000 1.068 172 A CA -0.591 51.630 52.037 0.307 0.000 0.743 172 A CB 1.436 20.323 19.000 -0.188 0.000 1.258 172 A HN 1.281 nan 8.150 nan 0.000 0.429 173 W N 0.512 121.797 121.300 -0.025 0.000 3.074 173 W HA 0.804 5.464 4.660 -0.000 0.000 0.332 173 W C -0.785 175.384 176.519 -0.584 0.000 1.253 173 W CA -0.384 56.808 57.345 -0.254 0.000 1.180 173 W CB 0.944 30.390 29.460 -0.023 0.000 1.445 173 W HN 1.216 nan 8.180 nan 0.000 0.573 174 S N 0.336 115.727 115.700 -0.515 0.000 2.597 174 S HA 0.208 4.678 4.470 -0.000 0.000 0.274 174 S C -0.676 173.814 174.600 -0.184 0.000 1.132 174 S CA -0.200 57.700 58.200 -0.501 0.000 0.835 174 S CB 0.702 63.275 63.200 -1.044 0.000 1.092 174 S HN 0.947 nan 8.310 nan 0.000 0.457 175 N N 1.789 120.458 118.700 -0.051 0.000 2.230 175 N HA 0.148 4.888 4.740 -0.000 0.000 0.202 175 N C -0.311 175.209 175.510 0.017 0.000 1.119 175 N CA -0.276 52.785 53.050 0.018 0.000 0.851 175 N CB -0.103 38.416 38.487 0.053 0.000 0.990 175 N HN 0.465 nan 8.380 nan 0.000 0.497 176 K N 0.790 121.179 120.400 -0.019 0.000 2.484 176 K HA 0.003 4.323 4.320 -0.000 0.000 0.280 176 K C 1.035 177.690 176.600 0.091 0.000 1.013 176 K CA 0.358 56.660 56.287 0.025 0.000 1.029 176 K CB 0.653 33.161 32.500 0.014 0.000 0.902 176 K HN 0.332 nan 8.250 nan 0.000 0.481 177 S N 1.609 117.348 115.700 0.065 0.000 2.423 177 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 177 S C 1.154 175.798 174.600 0.075 0.000 1.014 177 S CA 1.278 59.519 58.200 0.069 0.000 0.965 177 S CB -0.055 63.170 63.200 0.042 0.000 0.785 177 S HN 0.778 nan 8.310 nan 0.000 0.495 178 D N 0.196 120.636 120.400 0.066 0.000 2.328 178 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 178 D C 0.126 176.467 176.300 0.069 0.000 1.066 178 D CA -0.612 53.414 54.000 0.044 0.000 0.861 178 D CB -0.679 40.130 40.800 0.014 0.000 0.912 178 D HN 0.451 nan 8.370 nan 0.000 0.521 179 F N 1.861 121.791 119.950 -0.033 0.000 2.443 179 F HA 0.445 4.972 4.527 -0.000 0.000 0.353 179 F C -0.147 175.642 175.800 -0.019 0.000 1.101 179 F CA -0.447 57.529 58.000 -0.040 0.000 1.226 179 F CB 0.821 39.800 39.000 -0.034 0.000 1.140 179 F HN 0.093 nan 8.300 nan 0.000 0.557 180 A N 4.489 126.862 122.820 -0.745 0.000 2.610 180 A HA 0.397 4.717 4.320 -0.000 0.000 0.291 180 A C 0.246 177.436 177.584 -0.656 0.000 1.086 180 A CA -0.491 51.208 52.037 -0.563 0.000 0.677 180 A CB 0.391 19.250 19.000 -0.235 0.000 1.278 180 A HN 0.882 nan 8.150 nan 0.000 0.414 181 c N 0.308 118.712 118.600 -0.326 0.000 2.413 181 c HA 0.018 4.587 4.570 -0.000 0.000 0.277 181 c C 3.047 177.146 174.090 0.015 0.000 1.265 181 c CA 1.822 58.092 56.329 -0.098 0.000 1.752 181 c CB -1.443 41.109 42.510 0.070 0.000 1.998 181 c HN 0.991 nan 8.230 nan 0.000 0.489 182 A N 1.943 124.696 122.820 -0.111 0.000 2.019 182 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 182 A C 1.716 179.105 177.584 -0.326 0.000 1.164 182 A CA 2.123 53.961 52.037 -0.330 0.000 0.644 182 A CB -0.530 18.235 19.000 -0.391 0.000 0.805 182 A HN 0.816 nan 8.150 nan 0.000 0.449 183 N N -1.250 117.283 118.700 -0.279 0.000 2.220 183 N HA 0.312 5.052 4.740 -0.000 0.000 0.195 183 N C 1.307 176.662 175.510 -0.259 0.000 1.123 183 N CA 0.920 53.823 53.050 -0.246 0.000 0.874 183 N CB -0.449 37.910 38.487 -0.213 0.000 0.995 183 N HN 0.194 nan 8.380 nan 0.000 0.498 184 A N 0.823 123.412 122.820 -0.385 0.000 1.909 184 A HA -0.163 4.157 4.320 -0.000 0.000 0.221 184 A C 0.984 178.261 177.584 -0.512 0.000 1.223 184 A CA 1.546 53.285 52.037 -0.497 0.000 0.658 184 A CB -1.115 17.570 19.000 -0.524 0.000 0.831 184 A HN 0.345 nan 8.150 nan 0.000 0.462 185 F N 0.082 119.976 119.950 -0.094 0.000 2.730 185 F HA 0.140 4.667 4.527 -0.000 0.000 0.295 185 F C 1.449 177.165 175.800 -0.141 0.000 1.143 185 F CA 0.078 57.997 58.000 -0.135 0.000 1.367 185 F CB -0.031 38.784 39.000 -0.308 0.000 0.970 185 F HN 0.427 nan 8.300 nan 0.000 0.514 186 N N -0.762 117.914 118.700 -0.039 0.000 2.463 186 N HA -0.128 4.612 4.740 -0.000 0.000 0.181 186 N C 1.082 176.567 175.510 -0.041 0.000 1.078 186 N CA 0.672 53.693 53.050 -0.049 0.000 0.902 186 N CB -0.602 37.835 38.487 -0.084 0.000 0.970 186 N HN 0.181 nan 8.380 nan 0.000 0.451 187 N N 0.000 118.678 118.700 -0.038 0.000 2.515 187 N HA 0.049 4.789 4.740 -0.000 0.000 0.185 187 N C -0.552 174.956 175.510 -0.003 0.000 1.109 187 N CA 0.131 53.166 53.050 -0.026 0.000 0.903 187 N CB 0.204 38.670 38.487 -0.036 0.000 0.969 187 N HN 0.152 nan 8.380 nan 0.000 0.450 188 S N 0.221 115.928 115.700 0.013 0.000 2.646 188 S HA 0.414 4.884 4.470 -0.000 0.000 0.276 188 S C 0.202 174.792 174.600 -0.017 0.000 1.222 188 S CA -0.517 57.691 58.200 0.013 0.000 1.014 188 S CB 1.695 64.917 63.200 0.037 0.000 0.991 188 S HN 0.061 nan 8.310 nan 0.000 0.533 189 I N 3.315 123.877 120.570 -0.013 0.000 2.301 189 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 189 I C 0.027 176.132 176.117 -0.020 0.000 1.046 189 I CA -0.054 61.238 61.300 -0.013 0.000 1.282 189 I CB 0.080 38.080 38.000 0.000 0.000 1.409 189 I HN 0.503 nan 8.210 nan 0.000 0.484 190 I N 5.120 125.669 120.570 -0.035 0.000 2.797 190 I HA 0.701 4.871 4.170 -0.000 0.000 0.307 190 I C -2.549 173.591 176.117 0.038 0.000 1.033 190 I CA -2.681 58.604 61.300 -0.026 0.000 1.071 190 I CB 1.582 39.439 38.000 -0.238 0.000 1.255 190 I HN 0.200 nan 8.210 nan 0.000 0.445 191 P HA 0.020 nan 4.420 nan 0.000 0.263 191 P C 0.165 177.516 177.300 0.086 0.000 1.175 191 P CA 0.083 63.241 63.100 0.095 0.000 0.761 191 P CB 0.445 32.223 31.700 0.131 0.000 0.794 192 E N 2.185 122.428 120.200 0.071 0.000 2.209 192 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 192 E C 0.745 177.400 176.600 0.092 0.000 0.993 192 E CA 1.386 57.828 56.400 0.070 0.000 0.819 192 E CB -0.408 29.323 29.700 0.051 0.000 0.745 192 E HN 0.629 nan 8.360 nan 0.000 0.477 193 D N 0.222 120.679 120.400 0.094 0.000 2.388 193 D HA -0.007 4.632 4.640 -0.000 0.000 0.221 193 D C -0.134 176.243 176.300 0.128 0.000 1.133 193 D CA -0.231 53.832 54.000 0.106 0.000 0.831 193 D CB -0.506 40.343 40.800 0.082 0.000 0.962 193 D HN -0.291 nan 8.370 nan 0.000 0.502 194 T N 1.412 116.039 114.554 0.122 0.000 2.905 194 T HA -0.047 4.303 4.350 -0.000 0.000 0.299 194 T C -0.220 174.494 174.700 0.023 0.000 1.024 194 T CA -0.093 62.036 62.100 0.049 0.000 1.151 194 T CB 0.016 68.853 68.868 -0.051 0.000 0.987 194 T HN 0.136 nan 8.240 nan 0.000 0.535 195 F N 4.664 124.483 119.950 -0.219 0.000 2.445 195 F HA 0.453 4.980 4.527 -0.000 0.000 0.359 195 F C -0.904 174.648 175.800 -0.413 0.000 1.101 195 F CA -1.847 56.043 58.000 -0.182 0.000 1.177 195 F CB -0.169 38.765 39.000 -0.110 0.000 1.110 195 F HN 0.414 nan 8.300 nan 0.000 0.522 196 F N 7.672 127.345 119.950 -0.462 0.000 2.359 196 F HA 0.384 4.911 4.527 -0.000 0.000 0.369 196 F C -1.843 173.529 175.800 -0.713 0.000 1.084 196 F CA -2.163 55.510 58.000 -0.544 0.000 1.096 196 F CB 0.194 39.043 39.000 -0.252 0.000 1.335 196 F HN 0.382 nan 8.300 nan 0.000 0.457 197 P HA 0.063 nan 4.420 nan 0.000 0.267 197 P C -0.104 177.129 177.300 -0.113 0.000 1.201 197 P CA -0.018 62.815 63.100 -0.445 0.000 0.775 197 P CB 0.881 32.449 31.700 -0.221 0.000 0.854 198 S N 0.000 115.690 115.700 -0.017 0.000 2.498 198 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 198 S CA 0.000 58.205 58.200 0.009 0.000 1.107 198 S CB 0.000 63.215 63.200 0.025 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517