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 3qk8_1_A DATA FIRST_RESID 4 DATA SEQUENCE TYQDFPSLRF EPGEHGVLNL VLDSPGLNSV GPQMHRDLAD VWPVIDRDPD DATA SEQUENCE VRVVLVRGEG KAFSSGGSFE LIDETIGDYE GRIRIMREAR DLVLNLVNLD DATA SEQUENCE KPVVSAIRGP AVGAGLVVAL LADISVASAT AKIIDGHTKL GVAAGDHAAI DATA SEQUENCE CWPLLVGMAK AKYYLLTCET LSGEEAERIG LVSTCVDDDE VLPTATRLAE DATA SEQUENCE NLAQGAQNAI RWTKRSLNHW YRMFGPTFET SLGLEFLGFT GPDVQEGLAA DATA SEQUENCE HRQKRPARF 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.537 174.700 -0.271 0.000 1.109 4 T CA 0.000 61.924 62.100 -0.294 0.000 1.349 4 T CB 0.000 68.555 68.868 -0.521 0.000 0.612 5 Y N 2.929 123.164 120.300 -0.110 0.000 2.574 5 Y HA 0.245 4.796 4.550 0.001 0.000 0.294 5 Y C 3.333 179.232 175.900 -0.001 0.000 1.142 5 Y CA 1.562 59.552 58.100 -0.185 0.000 1.314 5 Y CB -0.855 37.169 38.460 -0.728 0.000 0.991 5 Y HN 0.656 nan 8.280 nan 0.000 0.555 6 Q N 0.348 120.180 119.800 0.054 0.000 2.364 6 Q HA -0.135 4.205 4.340 0.001 0.000 0.207 6 Q C 1.249 177.208 176.000 -0.069 0.000 0.970 6 Q CA 1.752 57.572 55.803 0.028 0.000 0.888 6 Q CB -0.646 28.086 28.738 -0.010 0.000 0.951 6 Q HN 0.442 nan 8.270 nan 0.000 0.469 7 D N -1.190 119.057 120.400 -0.255 0.000 2.363 7 D HA 0.090 4.730 4.640 0.001 0.000 0.226 7 D C -0.717 175.109 176.300 -0.789 0.000 1.020 7 D CA 0.197 53.870 54.000 -0.543 0.000 0.892 7 D CB 0.049 40.414 40.800 -0.725 0.000 0.900 7 D HN 0.598 nan 8.370 nan 0.000 0.531 8 F N 0.419 120.435 119.950 0.109 0.000 2.523 8 F HA 0.261 4.788 4.527 0.000 0.000 0.322 8 F C -1.580 174.325 175.800 0.175 0.000 1.361 8 F CA -1.998 56.099 58.000 0.163 0.000 1.151 8 F CB 1.430 40.605 39.000 0.291 0.000 1.391 8 F HN -0.185 nan 8.300 nan 0.000 0.566 9 P HA -0.123 nan 4.420 nan 0.000 0.226 9 P C 1.371 178.726 177.300 0.093 0.000 1.153 9 P CA 1.139 64.312 63.100 0.123 0.000 0.777 9 P CB 0.211 31.945 31.700 0.056 0.000 0.794 10 S N -1.382 114.370 115.700 0.086 0.000 2.562 10 S HA 0.079 4.550 4.470 0.001 0.000 0.221 10 S C 0.870 175.449 174.600 -0.035 0.000 0.975 10 S CA -0.131 58.087 58.200 0.031 0.000 0.918 10 S CB -0.824 62.402 63.200 0.042 0.000 0.772 10 S HN 0.037 nan 8.310 nan 0.000 0.531 11 L N 1.584 122.768 121.223 -0.065 0.000 2.334 11 L HA 0.556 4.896 4.340 0.001 0.000 0.275 11 L C 0.276 176.878 176.870 -0.446 0.000 1.036 11 L CA -0.841 53.803 54.840 -0.328 0.000 0.807 11 L CB 1.338 43.083 42.059 -0.524 0.000 1.231 11 L HN 0.017 nan 8.230 nan 0.000 0.438 12 R N 2.056 122.246 120.500 -0.517 0.000 2.294 12 R HA 0.522 4.862 4.340 0.001 0.000 0.319 12 R C -1.501 174.463 176.300 -0.560 0.000 0.984 12 R CA -0.402 55.475 56.100 -0.371 0.000 0.861 12 R CB 1.258 31.432 30.300 -0.210 0.000 1.104 12 R HN 0.299 nan 8.270 nan 0.000 0.451 13 F N 1.551 121.423 119.950 -0.129 0.000 2.427 13 F HA 0.323 4.851 4.527 0.001 0.000 0.348 13 F C 0.082 175.787 175.800 -0.157 0.000 1.125 13 F CA -0.632 57.241 58.000 -0.211 0.000 0.989 13 F CB 1.842 40.629 39.000 -0.355 0.000 1.165 13 F HN 0.315 nan 8.300 nan 0.000 0.442 14 E N 4.707 124.909 120.200 0.003 0.000 2.255 14 E HA 0.337 4.688 4.350 0.001 0.000 0.256 14 E C -2.629 173.959 176.600 -0.019 0.000 0.887 14 E CA -2.285 54.108 56.400 -0.012 0.000 0.782 14 E CB 1.950 31.632 29.700 -0.031 0.000 1.214 14 E HN 0.218 nan 8.360 nan 0.000 0.417 15 P HA 0.049 nan 4.420 nan 0.000 0.268 15 P C -0.060 177.226 177.300 -0.024 0.000 1.205 15 P CA 0.074 63.160 63.100 -0.024 0.000 0.771 15 P CB 0.985 32.672 31.700 -0.022 0.000 0.858 16 G N 1.738 110.525 108.800 -0.022 0.000 2.890 16 G HA2 0.329 4.289 3.960 0.001 0.000 0.189 16 G HA3 0.329 4.289 3.960 0.001 0.000 0.189 16 G C -0.664 174.204 174.900 -0.054 0.000 1.342 16 G CA -0.376 44.708 45.100 -0.027 0.000 1.026 16 G HN 0.344 nan 8.290 nan 0.000 0.579 17 E N 0.246 120.403 120.200 -0.072 0.000 2.283 17 E HA 0.275 4.626 4.350 0.001 0.000 0.271 17 E C -0.297 176.240 176.600 -0.106 0.000 1.031 17 E CA -0.694 55.581 56.400 -0.207 0.000 0.868 17 E CB 0.721 30.233 29.700 -0.312 0.000 1.094 17 E HN 0.559 nan 8.360 nan 0.000 0.401 18 H N 0.689 119.759 119.070 -0.001 0.000 2.899 18 H HA -0.201 4.355 4.556 0.000 0.000 0.282 18 H C 1.000 176.327 175.328 -0.000 0.000 1.198 18 H CA 1.023 57.070 56.048 -0.002 0.000 1.140 18 H CB -1.567 28.193 29.762 -0.003 0.000 1.317 18 H HN 0.940 nan 8.280 nan 0.000 0.375 19 G N -1.241 107.600 108.800 0.069 0.000 2.157 19 G HA2 -0.303 3.658 3.960 0.001 0.000 0.248 19 G HA3 -0.303 3.658 3.960 0.001 0.000 0.248 19 G C 0.326 175.255 174.900 0.048 0.000 0.979 19 G CA 0.186 45.316 45.100 0.051 0.000 0.650 19 G HN 0.479 nan 8.290 nan 0.000 0.529 20 V N 1.174 121.118 119.914 0.050 0.000 2.521 20 V HA 0.495 4.616 4.120 0.001 0.000 0.286 20 V C 0.621 176.728 176.094 0.021 0.000 1.034 20 V CA -0.157 62.167 62.300 0.041 0.000 1.045 20 V CB 1.496 33.347 31.823 0.046 0.000 0.974 20 V HN 0.444 nan 8.190 nan 0.000 0.480 21 L N 6.528 127.765 121.223 0.023 0.000 2.287 21 L HA 0.489 4.829 4.340 0.001 0.000 0.287 21 L C 0.126 177.001 176.870 0.008 0.000 1.022 21 L CA 0.074 54.915 54.840 0.003 0.000 0.814 21 L CB 1.087 43.140 42.059 -0.010 0.000 1.217 21 L HN 0.570 nan 8.230 nan 0.000 0.420 22 N N 5.037 123.730 118.700 -0.011 0.000 2.458 22 N HA 0.260 5.000 4.740 0.001 0.000 0.270 22 N C -1.076 174.390 175.510 -0.073 0.000 1.102 22 N CA -0.341 52.692 53.050 -0.028 0.000 0.967 22 N CB 1.800 40.266 38.487 -0.035 0.000 1.078 22 N HN 0.445 nan 8.380 nan 0.000 0.471 23 L N 3.818 124.982 121.223 -0.097 0.000 2.319 23 L HA 0.424 4.764 4.340 0.001 0.000 0.281 23 L C -1.096 175.638 176.870 -0.228 0.000 1.005 23 L CA -0.656 54.044 54.840 -0.232 0.000 0.828 23 L CB 1.443 43.390 42.059 -0.186 0.000 1.227 23 L HN 0.149 nan 8.230 nan 0.000 0.415 24 V N 6.073 125.811 119.914 -0.293 0.000 2.448 24 V HA 0.432 4.553 4.120 0.001 0.000 0.295 24 V C -0.369 175.565 176.094 -0.265 0.000 1.025 24 V CA -0.663 61.492 62.300 -0.243 0.000 0.859 24 V CB 1.615 33.330 31.823 -0.181 0.000 0.988 24 V HN 0.494 nan 8.190 nan 0.000 0.431 25 L N 4.615 125.672 121.223 -0.275 0.000 2.260 25 L HA 0.552 4.892 4.340 0.001 0.000 0.289 25 L C -0.133 176.632 176.870 -0.175 0.000 1.057 25 L CA 0.497 55.196 54.840 -0.235 0.000 0.811 25 L CB 0.639 42.522 42.059 -0.292 0.000 1.184 25 L HN 0.645 nan 8.230 nan 0.000 0.429 26 D N 2.317 122.642 120.400 -0.125 0.000 2.479 26 D HA 0.588 5.229 4.640 0.001 0.000 0.246 26 D C -1.091 175.177 176.300 -0.055 0.000 1.336 26 D CA -0.102 53.846 54.000 -0.086 0.000 0.967 26 D CB 1.320 42.069 40.800 -0.086 0.000 1.275 26 D HN 0.485 nan 8.370 nan 0.000 0.577 27 S N 2.221 117.899 115.700 -0.036 0.000 2.615 27 S HA 0.780 5.250 4.470 0.001 0.000 0.269 27 S C -2.970 171.629 174.600 -0.002 0.000 1.161 27 S CA -1.361 56.831 58.200 -0.013 0.000 0.817 27 S CB 1.472 64.670 63.200 -0.003 0.000 1.131 27 S HN 0.121 nan 8.310 nan 0.000 0.467 28 P HA 0.407 nan 4.420 nan 0.000 0.270 28 P C 0.718 178.032 177.300 0.023 0.000 1.223 28 P CA 1.174 64.282 63.100 0.013 0.000 0.785 28 P CB -0.002 31.708 31.700 0.016 0.000 0.923 29 G N 1.519 110.333 108.800 0.022 0.000 2.298 29 G HA2 -0.255 3.705 3.960 0.001 0.000 0.287 29 G HA3 -0.255 3.705 3.960 0.001 0.000 0.287 29 G C 0.231 175.155 174.900 0.040 0.000 1.075 29 G CA 0.006 45.125 45.100 0.032 0.000 0.960 29 G HN 0.660 nan 8.290 nan 0.000 0.502 30 L N -1.631 119.610 121.223 0.029 0.000 3.533 30 L HA -0.239 4.102 4.340 0.001 0.000 0.477 30 L C 0.758 177.648 176.870 0.032 0.000 1.306 30 L CA 0.619 55.478 54.840 0.032 0.000 0.850 30 L CB -1.642 40.446 42.059 0.047 0.000 1.654 30 L HN 0.787 nan 8.230 nan 0.000 0.863 31 N N -1.568 117.140 118.700 0.013 0.000 2.756 31 N HA -0.140 4.600 4.740 0.001 0.000 0.248 31 N C 0.296 175.823 175.510 0.027 0.000 1.062 31 N CA 1.275 54.323 53.050 -0.003 0.000 0.696 31 N CB -0.939 37.519 38.487 -0.048 0.000 0.946 31 N HN 0.529 nan 8.380 nan 0.000 0.548 32 S N -0.014 115.713 115.700 0.046 0.000 2.560 32 S HA 0.199 4.669 4.470 0.001 0.000 0.284 32 S C 0.936 175.576 174.600 0.066 0.000 1.327 32 S CA -0.398 57.843 58.200 0.069 0.000 1.055 32 S CB 1.303 64.548 63.200 0.076 0.000 0.868 32 S HN 0.175 nan 8.310 nan 0.000 0.506 33 V N 3.740 123.706 119.914 0.088 0.000 2.334 33 V HA 0.453 4.573 4.120 0.001 0.000 0.267 33 V C 1.034 177.184 176.094 0.093 0.000 1.040 33 V CA -0.345 62.017 62.300 0.104 0.000 0.866 33 V CB 0.446 32.363 31.823 0.158 0.000 1.019 33 V HN 0.967 nan 8.190 nan 0.000 0.468 34 G N 5.528 114.377 108.800 0.082 0.000 2.532 34 G HA2 0.444 4.404 3.960 0.001 0.000 0.291 34 G HA3 0.444 4.404 3.960 0.001 0.000 0.291 34 G C -1.775 173.176 174.900 0.085 0.000 1.349 34 G CA -1.087 44.052 45.100 0.066 0.000 1.038 34 G HN 0.526 nan 8.290 nan 0.000 0.518 35 P HA -0.112 nan 4.420 nan 0.000 0.215 35 P C 1.726 179.093 177.300 0.112 0.000 1.153 35 P CA 1.214 64.360 63.100 0.076 0.000 0.853 35 P CB 0.243 31.966 31.700 0.038 0.000 0.788 36 Q N -0.723 119.129 119.800 0.085 0.000 2.079 36 Q HA -0.129 4.212 4.340 0.001 0.000 0.200 36 Q C 2.183 178.248 176.000 0.108 0.000 0.974 36 Q CA 1.648 57.502 55.803 0.085 0.000 0.840 36 Q CB -1.026 27.748 28.738 0.062 0.000 0.898 36 Q HN 0.118 nan 8.270 nan 0.000 0.430 37 M N -0.967 118.696 119.600 0.105 0.000 2.159 37 M HA -0.206 4.274 4.480 0.001 0.000 0.263 37 M C 2.069 178.452 176.300 0.137 0.000 1.063 37 M CA 1.705 57.066 55.300 0.101 0.000 1.110 37 M CB -0.284 32.361 32.600 0.076 0.000 1.374 37 M HN 0.435 nan 8.290 nan 0.000 0.411 38 H N 0.002 119.120 119.070 0.080 0.000 2.353 38 H HA -0.156 4.401 4.556 0.001 0.000 0.300 38 H C 2.190 177.586 175.328 0.113 0.000 1.090 38 H CA 1.558 57.666 56.048 0.099 0.000 1.327 38 H CB -0.003 29.812 29.762 0.089 0.000 1.383 38 H HN 0.321 nan 8.280 nan 0.000 0.508 39 R N 0.902 121.484 120.500 0.136 0.000 2.066 39 R HA -0.108 4.233 4.340 0.001 0.000 0.232 39 R C 1.412 177.786 176.300 0.123 0.000 1.131 39 R CA 1.646 57.808 56.100 0.103 0.000 0.955 39 R CB -0.371 30.001 30.300 0.119 0.000 0.851 39 R HN 0.379 nan 8.270 nan 0.000 0.432 40 D N 0.878 121.375 120.400 0.162 0.000 2.144 40 D HA -0.124 4.517 4.640 0.001 0.000 0.199 40 D C 2.085 178.424 176.300 0.066 0.000 0.984 40 D CA 0.906 55.070 54.000 0.273 0.000 0.834 40 D CB -0.198 40.771 40.800 0.282 0.000 0.955 40 D HN 0.243 nan 8.370 nan 0.000 0.465 41 L N 0.574 121.808 121.223 0.018 0.000 2.093 41 L HA -0.118 4.222 4.340 0.001 0.000 0.208 41 L C 2.499 179.428 176.870 0.099 0.000 1.085 41 L CA 0.937 55.781 54.840 0.005 0.000 0.755 41 L CB -0.358 41.754 42.059 0.088 0.000 0.904 41 L HN -0.024 nan 8.230 nan 0.000 0.435 42 A N -0.148 122.707 122.820 0.059 0.000 1.877 42 A HA -0.217 4.103 4.320 0.001 0.000 0.216 42 A C 1.778 179.467 177.584 0.175 0.000 1.186 42 A CA 2.083 54.192 52.037 0.120 0.000 0.620 42 A CB -0.363 18.654 19.000 0.027 0.000 0.822 42 A HN 0.362 nan 8.150 nan 0.000 0.443 43 D N -1.250 119.218 120.400 0.114 0.000 2.360 43 D HA 0.081 4.722 4.640 0.001 0.000 0.210 43 D C 1.629 177.908 176.300 -0.035 0.000 1.047 43 D CA 0.437 54.531 54.000 0.157 0.000 0.854 43 D CB 0.372 41.347 40.800 0.292 0.000 0.936 43 D HN 0.192 nan 8.370 nan 0.000 0.514 44 V N -0.431 119.167 119.914 -0.527 0.000 2.548 44 V HA -0.150 3.970 4.120 0.001 0.000 0.249 44 V C 1.486 177.196 176.094 -0.641 0.000 1.055 44 V CA 1.295 62.910 62.300 -1.140 0.000 1.065 44 V CB -0.342 30.702 31.823 -1.298 0.000 0.681 44 V HN 0.182 nan 8.190 nan 0.000 0.462 45 W N 0.678 121.918 121.300 -0.100 0.000 2.355 45 W HA -0.044 4.616 4.660 0.000 0.000 0.309 45 W C 0.013 176.529 176.519 -0.004 0.000 1.206 45 W CA 1.527 58.856 57.345 -0.027 0.000 1.284 45 W CB -2.158 27.300 29.460 -0.003 0.000 1.145 45 W HN 0.326 nan 8.180 nan 0.000 0.502 46 P HA -0.148 nan 4.420 nan 0.000 0.218 46 P C 1.592 178.928 177.300 0.060 0.000 1.149 46 P CA 1.500 64.672 63.100 0.121 0.000 0.817 46 P CB -0.166 31.601 31.700 0.112 0.000 0.785 47 V N -0.357 119.560 119.914 0.005 0.000 2.358 47 V HA -0.211 3.910 4.120 0.001 0.000 0.246 47 V C 2.360 178.424 176.094 -0.051 0.000 1.047 47 V CA 1.475 63.741 62.300 -0.057 0.000 1.035 47 V CB -1.080 30.685 31.823 -0.097 0.000 0.658 47 V HN 0.048 nan 8.190 nan 0.000 0.452 48 I N 0.284 120.866 120.570 0.020 0.000 2.208 48 I HA -0.269 3.901 4.170 0.001 0.000 0.245 48 I C 2.337 178.518 176.117 0.107 0.000 1.097 48 I CA 1.832 63.206 61.300 0.123 0.000 1.363 48 I CB -0.442 37.647 38.000 0.147 0.000 1.051 48 I HN 0.308 nan 8.210 nan 0.000 0.413 49 D N 0.823 121.288 120.400 0.108 0.000 2.178 49 D HA -0.150 4.490 4.640 0.001 0.000 0.201 49 D C 2.343 178.678 176.300 0.058 0.000 0.980 49 D CA 1.314 55.371 54.000 0.094 0.000 0.842 49 D CB 0.076 40.939 40.800 0.106 0.000 0.948 49 D HN 0.256 nan 8.370 nan 0.000 0.472 50 R N 0.448 120.971 120.500 0.038 0.000 2.300 50 R HA 0.055 4.395 4.340 0.001 0.000 0.199 50 R C 0.646 176.949 176.300 0.004 0.000 0.920 50 R CA 0.468 56.577 56.100 0.016 0.000 1.046 50 R CB -0.590 29.711 30.300 0.001 0.000 0.984 50 R HN 0.036 nan 8.270 nan 0.000 0.493 51 D N 0.929 121.337 120.400 0.014 0.000 2.365 51 D HA 0.122 4.763 4.640 0.001 0.000 0.237 51 D C -1.639 174.682 176.300 0.036 0.000 1.190 51 D CA -2.503 51.509 54.000 0.020 0.000 0.867 51 D CB 1.863 42.705 40.800 0.069 0.000 1.050 51 D HN 0.092 nan 8.370 nan 0.000 0.491 52 P HA -0.030 nan 4.420 nan 0.000 0.230 52 P C 0.203 177.518 177.300 0.025 0.000 1.158 52 P CA 0.445 63.555 63.100 0.018 0.000 0.769 52 P CB 0.536 32.242 31.700 0.009 0.000 0.807 53 D N -0.516 119.905 120.400 0.036 0.000 2.340 53 D HA 0.054 4.694 4.640 0.001 0.000 0.220 53 D C 0.393 176.719 176.300 0.045 0.000 1.039 53 D CA 0.361 54.384 54.000 0.038 0.000 0.866 53 D CB 0.442 41.265 40.800 0.039 0.000 0.913 53 D HN 0.078 nan 8.370 nan 0.000 0.523 54 V N 0.956 120.904 119.914 0.056 0.000 2.417 54 V HA 0.316 4.436 4.120 0.001 0.000 0.291 54 V C 1.111 177.235 176.094 0.049 0.000 1.024 54 V CA -0.539 61.796 62.300 0.059 0.000 0.861 54 V CB 2.415 34.290 31.823 0.086 0.000 0.985 54 V HN -0.132 nan 8.190 nan 0.000 0.436 55 R N 2.728 123.254 120.500 0.043 0.000 2.191 55 R HA 0.414 4.755 4.340 0.001 0.000 0.196 55 R C -0.501 175.822 176.300 0.038 0.000 0.991 55 R CA 0.394 56.512 56.100 0.031 0.000 1.075 55 R CB 0.995 31.309 30.300 0.023 0.000 1.040 55 R HN 0.517 nan 8.270 nan 0.000 0.526 56 V N 1.192 121.137 119.914 0.052 0.000 2.888 56 V HA 0.312 4.433 4.120 0.001 0.000 0.309 56 V C -0.708 175.434 176.094 0.079 0.000 1.114 56 V CA -0.946 61.389 62.300 0.059 0.000 0.940 56 V CB 2.746 34.595 31.823 0.044 0.000 1.021 56 V HN -0.208 nan 8.190 nan 0.000 0.426 57 V N 4.585 124.565 119.914 0.111 0.000 2.435 57 V HA 0.522 4.643 4.120 0.001 0.000 0.290 57 V C -0.603 175.561 176.094 0.116 0.000 1.030 57 V CA -0.583 61.800 62.300 0.137 0.000 0.881 57 V CB 1.643 33.621 31.823 0.259 0.000 0.983 57 V HN 0.620 nan 8.190 nan 0.000 0.445 58 L N 6.364 127.640 121.223 0.088 0.000 2.318 58 L HA 0.642 4.982 4.340 0.001 0.000 0.277 58 L C -0.519 176.399 176.870 0.079 0.000 1.008 58 L CA -0.094 54.793 54.840 0.077 0.000 0.846 58 L CB 1.503 43.591 42.059 0.048 0.000 1.220 58 L HN 0.503 nan 8.230 nan 0.000 0.423 59 V N 7.372 127.364 119.914 0.130 0.000 2.427 59 V HA 0.835 4.955 4.120 0.001 0.000 0.286 59 V C -0.467 175.710 176.094 0.138 0.000 1.034 59 V CA -0.308 62.072 62.300 0.133 0.000 0.893 59 V CB 1.385 33.363 31.823 0.259 0.000 0.982 59 V HN 0.996 nan 8.190 nan 0.000 0.452 60 R N 4.366 124.826 120.500 -0.067 0.000 2.734 60 R HA 0.735 5.076 4.340 0.001 0.000 0.271 60 R C -0.249 175.787 176.300 -0.440 0.000 1.021 60 R CA -0.550 55.462 56.100 -0.147 0.000 0.893 60 R CB 1.386 31.677 30.300 -0.014 0.000 1.244 60 R HN 0.817 nan 8.270 nan 0.000 0.464 61 G N 0.356 108.874 108.800 -0.468 0.000 2.504 61 G HA2 0.290 4.251 3.960 0.001 0.000 0.288 61 G HA3 0.290 4.251 3.960 0.001 0.000 0.288 61 G C -0.842 173.963 174.900 -0.158 0.000 1.182 61 G CA -0.398 44.498 45.100 -0.340 0.000 0.894 61 G HN 0.640 nan 8.290 nan 0.000 0.521 62 E N -0.027 120.097 120.200 -0.126 0.000 2.338 62 E HA 0.478 4.829 4.350 0.001 0.000 0.272 62 E C 1.039 177.613 176.600 -0.044 0.000 1.029 62 E CA 1.098 57.453 56.400 -0.075 0.000 0.872 62 E CB 0.394 30.053 29.700 -0.069 0.000 1.015 62 E HN 1.340 nan 8.360 nan 0.000 0.417 63 G N 3.139 111.923 108.800 -0.027 0.000 2.562 63 G HA2 -0.197 3.764 3.960 0.001 0.000 0.250 63 G HA3 -0.197 3.764 3.960 0.001 0.000 0.250 63 G C 0.041 174.943 174.900 0.005 0.000 1.269 63 G CA 0.164 45.259 45.100 -0.009 0.000 0.919 63 G HN 0.949 nan 8.290 nan 0.000 0.574 64 K N -0.416 119.993 120.400 0.014 0.000 3.141 64 K HA 0.885 5.205 4.320 0.001 0.000 0.248 64 K C 0.322 176.948 176.600 0.043 0.000 1.282 64 K CA 1.341 57.645 56.287 0.028 0.000 1.251 64 K CB 0.159 32.673 32.500 0.024 0.000 1.533 64 K HN 2.418 nan 8.250 nan 0.000 0.409 65 A N -0.333 122.517 122.820 0.049 0.000 2.540 65 A HA 0.685 5.006 4.320 0.001 0.000 0.297 65 A C -0.070 177.570 177.584 0.094 0.000 1.056 65 A CA -0.530 51.554 52.037 0.077 0.000 0.700 65 A CB 0.603 19.635 19.000 0.054 0.000 1.280 65 A HN 0.357 nan 8.150 nan 0.000 0.398 66 F N 2.208 122.167 119.950 0.014 0.000 2.092 66 F HA 0.456 4.984 4.527 0.000 0.000 0.286 66 F C 1.030 176.843 175.800 0.022 0.000 1.116 66 F CA 1.792 59.801 58.000 0.014 0.000 1.185 66 F CB 0.279 39.287 39.000 0.013 0.000 1.034 66 F HN 0.706 nan 8.300 nan 0.000 0.479 67 S N -1.310 114.570 115.700 0.300 0.000 2.543 67 S HA 0.278 4.749 4.470 0.001 0.000 0.273 67 S C 0.239 174.934 174.600 0.159 0.000 1.152 67 S CA -0.152 58.149 58.200 0.169 0.000 0.910 67 S CB 1.064 64.376 63.200 0.187 0.000 1.105 67 S HN 0.357 nan 8.310 nan 0.000 0.465 68 S N 2.645 118.414 115.700 0.115 0.000 2.607 68 S HA 0.501 4.971 4.470 0.001 0.000 0.224 68 S C 1.311 175.977 174.600 0.110 0.000 0.969 68 S CA 0.652 58.919 58.200 0.110 0.000 0.927 68 S CB -0.825 62.439 63.200 0.107 0.000 0.772 68 S HN 2.131 nan 8.310 nan 0.000 0.533 69 G N 0.243 109.112 108.800 0.116 0.000 2.548 69 G HA2 0.209 4.169 3.960 0.001 0.000 0.208 69 G HA3 0.209 4.169 3.960 0.001 0.000 0.208 69 G C 0.040 175.005 174.900 0.109 0.000 1.308 69 G CA -0.573 44.592 45.100 0.108 0.000 0.924 69 G HN 1.112 nan 8.290 nan 0.000 0.540 70 G N 0.105 108.960 108.800 0.092 0.000 2.441 70 G HA2 0.594 4.555 3.960 0.001 0.000 0.243 70 G HA3 0.594 4.555 3.960 0.001 0.000 0.243 70 G C 0.883 175.836 174.900 0.088 0.000 1.281 70 G CA 1.427 46.570 45.100 0.071 0.000 0.854 70 G HN 2.078 nan 8.290 nan 0.000 0.560 71 S N 1.610 117.355 115.700 0.074 0.000 2.600 71 S HA 0.148 4.619 4.470 0.001 0.000 0.265 71 S C 1.207 175.865 174.600 0.098 0.000 1.325 71 S CA -0.253 58.007 58.200 0.101 0.000 1.002 71 S CB 0.684 63.937 63.200 0.088 0.000 0.921 71 S HN 0.656 nan 8.310 nan 0.000 0.554 72 F N 1.181 121.147 119.950 0.026 0.000 2.091 72 F HA -0.131 4.396 4.527 0.001 0.000 0.299 72 F C 2.485 178.289 175.800 0.007 0.000 1.103 72 F CA 2.331 60.342 58.000 0.018 0.000 1.228 72 F CB -0.601 38.400 39.000 0.002 0.000 0.984 72 F HN 0.955 nan 8.300 nan 0.000 0.477 73 E N 0.101 120.307 120.200 0.010 0.000 2.070 73 E HA -0.306 4.045 4.350 0.001 0.000 0.197 73 E C 2.217 178.704 176.600 -0.187 0.000 1.004 73 E CA 1.791 58.139 56.400 -0.087 0.000 0.805 73 E CB -0.495 29.229 29.700 0.040 0.000 0.744 73 E HN 0.474 nan 8.360 nan 0.000 0.451 74 L N 0.811 121.955 121.223 -0.131 0.000 2.046 74 L HA -0.129 4.211 4.340 0.001 0.000 0.208 74 L C 2.179 178.895 176.870 -0.257 0.000 1.077 74 L CA 1.565 56.308 54.840 -0.163 0.000 0.747 74 L CB -0.273 41.714 42.059 -0.120 0.000 0.896 74 L HN 0.259 nan 8.230 nan 0.000 0.432 75 I N -0.596 119.818 120.570 -0.260 0.000 2.252 75 I HA -0.251 3.920 4.170 0.001 0.000 0.245 75 I C 2.123 178.026 176.117 -0.357 0.000 1.102 75 I CA 1.551 62.680 61.300 -0.285 0.000 1.385 75 I CB -0.488 37.432 38.000 -0.134 0.000 1.064 75 I HN 0.305 nan 8.210 nan 0.000 0.414 76 D N 0.813 120.908 120.400 -0.509 0.000 2.144 76 D HA -0.241 4.399 4.640 0.001 0.000 0.199 76 D C 2.098 178.233 176.300 -0.275 0.000 0.984 76 D CA 1.145 54.857 54.000 -0.479 0.000 0.834 76 D CB 0.054 40.346 40.800 -0.848 0.000 0.955 76 D HN 0.297 nan 8.370 nan 0.000 0.465 77 E N -0.946 119.102 120.200 -0.254 0.000 2.077 77 E HA -0.166 4.184 4.350 0.001 0.000 0.193 77 E C 1.611 178.101 176.600 -0.182 0.000 0.989 77 E CA 1.566 57.866 56.400 -0.167 0.000 0.800 77 E CB 0.038 29.658 29.700 -0.132 0.000 0.746 77 E HN 0.237 nan 8.360 nan 0.000 0.452 78 T N 1.021 115.394 114.554 -0.302 0.000 2.788 78 T HA -0.110 4.240 4.350 0.001 0.000 0.268 78 T C 1.872 176.399 174.700 -0.288 0.000 1.044 78 T CA 1.223 63.069 62.100 -0.425 0.000 1.139 78 T CB -0.136 68.151 68.868 -0.968 0.000 0.867 78 T HN 0.196 nan 8.240 nan 0.000 0.454 79 I N 0.863 121.321 120.570 -0.187 0.000 2.286 79 I HA -0.014 4.157 4.170 0.001 0.000 0.245 79 I C 2.692 178.815 176.117 0.011 0.000 1.104 79 I CA 1.333 62.638 61.300 0.007 0.000 1.397 79 I CB -0.319 37.705 38.000 0.041 0.000 1.072 79 I HN 0.322 nan 8.210 nan 0.000 0.417 80 G N -0.893 107.892 108.800 -0.025 0.000 2.921 80 G HA2 -0.013 3.947 3.960 0.001 0.000 0.213 80 G HA3 -0.013 3.947 3.960 0.001 0.000 0.213 80 G C -0.279 174.638 174.900 0.027 0.000 1.143 80 G CA 0.009 45.114 45.100 0.009 0.000 0.764 80 G HN 0.264 nan 8.290 nan 0.000 0.542 81 D N -1.830 118.579 120.400 0.015 0.000 2.696 81 D HA 0.346 4.986 4.640 0.001 0.000 0.251 81 D C 0.459 176.795 176.300 0.060 0.000 1.188 81 D CA -0.906 53.122 54.000 0.047 0.000 0.876 81 D CB 1.516 42.329 40.800 0.021 0.000 1.334 81 D HN -0.063 nan 8.370 nan 0.000 0.540 82 Y N 3.205 123.517 120.300 0.019 0.000 2.097 82 Y HA -0.161 4.389 4.550 0.000 0.000 0.282 82 Y C 1.938 177.855 175.900 0.028 0.000 1.152 82 Y CA 2.256 60.374 58.100 0.030 0.000 1.136 82 Y CB 0.167 38.643 38.460 0.027 0.000 0.975 82 Y HN 0.636 nan 8.280 nan 0.000 0.498 83 E N -0.694 119.595 120.200 0.148 0.000 2.077 83 E HA -0.175 4.175 4.350 0.001 0.000 0.193 83 E C 2.390 178.973 176.600 -0.028 0.000 0.989 83 E CA 1.223 57.663 56.400 0.067 0.000 0.800 83 E CB -0.635 29.128 29.700 0.105 0.000 0.746 83 E HN 0.625 nan 8.360 nan 0.000 0.452 84 G N 1.026 109.815 108.800 -0.019 0.000 2.418 84 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 84 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 84 G C 1.624 176.489 174.900 -0.058 0.000 1.158 84 G CA 0.767 45.847 45.100 -0.033 0.000 0.771 84 G HN 0.199 nan 8.290 nan 0.000 0.545 85 R N -0.108 120.340 120.500 -0.087 0.000 2.083 85 R HA -0.099 4.242 4.340 0.001 0.000 0.237 85 R C 2.428 178.691 176.300 -0.063 0.000 1.137 85 R CA 1.462 57.531 56.100 -0.053 0.000 0.951 85 R CB -0.274 29.980 30.300 -0.077 0.000 0.851 85 R HN 0.285 nan 8.270 nan 0.000 0.434 86 I N 1.041 121.492 120.570 -0.198 0.000 2.315 86 I HA -0.228 3.942 4.170 0.001 0.000 0.248 86 I C 2.586 178.626 176.117 -0.130 0.000 1.117 86 I CA 1.234 62.410 61.300 -0.206 0.000 1.404 86 I CB -1.292 36.565 38.000 -0.238 0.000 1.071 86 I HN 0.311 nan 8.210 nan 0.000 0.419 87 R N 1.068 121.525 120.500 -0.071 0.000 2.073 87 R HA -0.149 4.191 4.340 0.001 0.000 0.234 87 R C 2.380 178.684 176.300 0.007 0.000 1.134 87 R CA 1.512 57.600 56.100 -0.021 0.000 0.952 87 R CB -0.227 30.077 30.300 0.006 0.000 0.850 87 R HN 0.262 nan 8.270 nan 0.000 0.433 88 I N 0.566 121.146 120.570 0.017 0.000 2.286 88 I HA -0.308 3.862 4.170 0.001 0.000 0.248 88 I C 2.714 178.853 176.117 0.037 0.000 1.115 88 I CA 1.177 62.533 61.300 0.093 0.000 1.392 88 I CB -0.184 37.830 38.000 0.024 0.000 1.065 88 I HN 0.340 nan 8.210 nan 0.000 0.418 89 M N 0.336 119.749 119.600 -0.312 0.000 2.117 89 M HA -0.219 4.261 4.480 0.001 0.000 0.262 89 M C 2.542 178.639 176.300 -0.338 0.000 1.065 89 M CA 1.628 56.413 55.300 -0.859 0.000 1.114 89 M CB -0.208 31.761 32.600 -1.051 0.000 1.361 89 M HN 0.065 nan 8.290 nan 0.000 0.408 90 R N 0.836 121.232 120.500 -0.172 0.000 2.083 90 R HA -0.188 4.153 4.340 0.001 0.000 0.237 90 R C 1.648 177.954 176.300 0.011 0.000 1.137 90 R CA 2.313 58.375 56.100 -0.063 0.000 0.951 90 R CB -0.707 29.576 30.300 -0.029 0.000 0.851 90 R HN 0.582 nan 8.270 nan 0.000 0.434 91 E N -0.311 119.924 120.200 0.059 0.000 2.077 91 E HA -0.134 4.216 4.350 0.001 0.000 0.193 91 E C 1.968 178.598 176.600 0.051 0.000 0.989 91 E CA 1.288 57.724 56.400 0.060 0.000 0.800 91 E CB -0.153 29.611 29.700 0.107 0.000 0.746 91 E HN 0.435 nan 8.360 nan 0.000 0.452 92 A N 1.560 124.497 122.820 0.196 0.000 1.902 92 A HA -0.207 4.113 4.320 0.001 0.000 0.217 92 A C 2.113 179.850 177.584 0.254 0.000 1.181 92 A CA 1.457 53.657 52.037 0.270 0.000 0.623 92 A CB -0.437 18.784 19.000 0.368 0.000 0.818 92 A HN 0.082 nan 8.150 nan 0.000 0.443 93 R N -0.421 120.182 120.500 0.172 0.000 2.070 93 R HA -0.177 4.164 4.340 0.001 0.000 0.233 93 R C 1.203 177.646 176.300 0.238 0.000 1.137 93 R CA 2.010 58.261 56.100 0.251 0.000 0.945 93 R CB -0.356 29.989 30.300 0.075 0.000 0.845 93 R HN 0.405 nan 8.270 nan 0.000 0.430 94 D N 0.486 120.970 120.400 0.141 0.000 2.234 94 D HA -0.109 4.531 4.640 0.001 0.000 0.205 94 D C 1.750 178.124 176.300 0.125 0.000 0.962 94 D CA 0.381 54.456 54.000 0.124 0.000 0.855 94 D CB -0.098 40.765 40.800 0.105 0.000 0.951 94 D HN 0.155 nan 8.370 nan 0.000 0.500 95 L N 0.522 121.812 121.223 0.112 0.000 2.012 95 L HA -0.155 4.185 4.340 0.001 0.000 0.210 95 L C 2.069 178.942 176.870 0.004 0.000 1.073 95 L CA 1.537 56.443 54.840 0.111 0.000 0.748 95 L CB -0.624 41.483 42.059 0.080 0.000 0.891 95 L HN -0.116 nan 8.230 nan 0.000 0.431 96 V N -0.311 119.591 119.914 -0.019 0.000 2.270 96 V HA -0.283 3.838 4.120 0.001 0.000 0.245 96 V C 2.562 178.571 176.094 -0.141 0.000 1.043 96 V CA 2.092 64.280 62.300 -0.188 0.000 1.014 96 V CB -0.538 30.963 31.823 -0.536 0.000 0.645 96 V HN 0.455 nan 8.190 nan 0.000 0.447 97 L N 0.093 121.305 121.223 -0.019 0.000 2.109 97 L HA -0.102 4.238 4.340 0.001 0.000 0.207 97 L C 2.375 179.263 176.870 0.031 0.000 1.086 97 L CA 1.183 56.042 54.840 0.032 0.000 0.760 97 L CB -0.727 41.398 42.059 0.111 0.000 0.910 97 L HN 0.360 nan 8.230 nan 0.000 0.437 98 N N 0.239 118.969 118.700 0.050 0.000 2.244 98 N HA -0.098 4.643 4.740 0.001 0.000 0.183 98 N C 1.958 177.450 175.510 -0.029 0.000 1.016 98 N CA 1.059 54.161 53.050 0.087 0.000 0.866 98 N CB -0.154 38.465 38.487 0.221 0.000 0.980 98 N HN 0.281 nan 8.380 nan 0.000 0.430 99 L N 0.155 121.243 121.223 -0.225 0.000 2.056 99 L HA -0.069 4.271 4.340 0.001 0.000 0.207 99 L C 2.034 178.795 176.870 -0.182 0.000 1.078 99 L CA 0.643 55.228 54.840 -0.425 0.000 0.749 99 L CB -0.213 41.497 42.059 -0.580 0.000 0.901 99 L HN -0.050 nan 8.230 nan 0.000 0.433 100 V N -0.127 119.736 119.914 -0.086 0.000 2.594 100 V HA -0.225 3.896 4.120 0.001 0.000 0.253 100 V C 1.623 177.740 176.094 0.039 0.000 1.069 100 V CA 1.408 63.722 62.300 0.023 0.000 1.082 100 V CB -0.588 31.280 31.823 0.075 0.000 0.680 100 V HN 0.497 nan 8.190 nan 0.000 0.469 101 N N 0.101 118.821 118.700 0.033 0.000 2.322 101 N HA 0.117 4.858 4.740 0.001 0.000 0.194 101 N C 0.246 175.793 175.510 0.060 0.000 1.126 101 N CA 0.009 53.095 53.050 0.059 0.000 0.845 101 N CB 0.478 39.011 38.487 0.076 0.000 0.976 101 N HN 0.345 nan 8.380 nan 0.000 0.475 102 L N 1.280 122.524 121.223 0.035 0.000 2.290 102 L HA 0.173 4.514 4.340 0.001 0.000 0.284 102 L C 0.873 177.771 176.870 0.047 0.000 1.078 102 L CA 0.216 55.091 54.840 0.058 0.000 0.815 102 L CB 0.926 43.006 42.059 0.035 0.000 1.162 102 L HN -0.151 nan 8.230 nan 0.000 0.435 103 D N 2.655 123.093 120.400 0.063 0.000 2.213 103 D HA 0.002 4.642 4.640 0.001 0.000 0.205 103 D C 0.256 176.572 176.300 0.027 0.000 0.961 103 D CA 0.902 54.932 54.000 0.050 0.000 0.853 103 D CB 0.224 41.060 40.800 0.060 0.000 0.967 103 D HN 0.502 nan 8.370 nan 0.000 0.496 104 K N 1.725 122.151 120.400 0.043 0.000 2.295 104 K HA 0.172 4.492 4.320 0.001 0.000 0.270 104 K C -2.370 174.252 176.600 0.037 0.000 1.011 104 K CA -1.290 55.020 56.287 0.038 0.000 0.953 104 K CB 0.545 33.086 32.500 0.068 0.000 0.956 104 K HN 0.008 nan 8.250 nan 0.000 0.477 105 P HA 0.092 nan 4.420 nan 0.000 0.278 105 P C -0.855 176.468 177.300 0.038 0.000 1.238 105 P CA -0.355 62.753 63.100 0.014 0.000 0.794 105 P CB 0.861 32.563 31.700 0.003 0.000 0.955 106 V N 3.306 123.230 119.914 0.017 0.000 2.495 106 V HA 0.321 4.441 4.120 0.001 0.000 0.298 106 V C 0.126 176.234 176.094 0.023 0.000 1.031 106 V CA -0.728 61.595 62.300 0.039 0.000 0.871 106 V CB 2.152 33.963 31.823 -0.020 0.000 0.988 106 V HN 0.245 nan 8.190 nan 0.000 0.432 107 V N 3.882 123.826 119.914 0.049 0.000 2.417 107 V HA 0.570 4.691 4.120 0.001 0.000 0.291 107 V C 0.219 176.354 176.094 0.068 0.000 1.024 107 V CA -0.440 61.882 62.300 0.036 0.000 0.861 107 V CB 2.055 33.897 31.823 0.032 0.000 0.985 107 V HN 1.000 nan 8.190 nan 0.000 0.436 108 S N 3.326 119.056 115.700 0.050 0.000 2.525 108 S HA 0.852 5.322 4.470 0.001 0.000 0.290 108 S C -0.203 174.449 174.600 0.086 0.000 1.152 108 S CA -0.449 57.813 58.200 0.102 0.000 1.072 108 S CB 1.882 65.088 63.200 0.009 0.000 1.027 108 S HN 1.226 nan 8.310 nan 0.000 0.500 109 A N 3.517 126.442 122.820 0.176 0.000 2.328 109 A HA 0.654 4.975 4.320 0.001 0.000 0.318 109 A C -0.371 177.339 177.584 0.210 0.000 1.347 109 A CA -0.813 51.303 52.037 0.130 0.000 0.842 109 A CB -0.207 18.855 19.000 0.104 0.000 1.148 109 A HN 0.875 nan 8.150 nan 0.000 0.499 110 I N 2.867 123.495 120.570 0.098 0.000 2.328 110 I HA 0.403 4.573 4.170 0.001 0.000 0.287 110 I C 0.210 176.373 176.117 0.077 0.000 1.012 110 I CA -0.227 61.120 61.300 0.079 0.000 1.195 110 I CB 1.100 39.017 38.000 -0.139 0.000 1.350 110 I HN 0.603 nan 8.210 nan 0.000 0.464 111 R N 3.906 124.487 120.500 0.134 0.000 2.740 111 R HA 0.727 5.067 4.340 0.001 0.000 0.282 111 R C 0.515 176.871 176.300 0.094 0.000 0.969 111 R CA -0.455 55.696 56.100 0.085 0.000 0.918 111 R CB 1.980 32.323 30.300 0.072 0.000 1.175 111 R HN 0.814 nan 8.270 nan 0.000 0.464 112 G N 2.803 111.640 108.800 0.061 0.000 2.574 112 G HA2 -0.266 3.694 3.960 0.001 0.000 0.282 112 G HA3 -0.266 3.694 3.960 0.001 0.000 0.282 112 G C -2.340 172.603 174.900 0.072 0.000 1.257 112 G CA -0.605 44.532 45.100 0.060 0.000 0.956 112 G HN 0.491 nan 8.290 nan 0.000 0.560 113 P HA 0.513 nan 4.420 nan 0.000 0.275 113 P C -0.626 176.749 177.300 0.125 0.000 1.227 113 P CA 0.843 63.996 63.100 0.088 0.000 0.781 113 P CB 1.425 33.177 31.700 0.086 0.000 0.906 114 A N 3.170 126.045 122.820 0.092 0.000 2.411 114 A HA 0.593 4.914 4.320 0.001 0.000 0.285 114 A C -1.060 176.573 177.584 0.081 0.000 1.129 114 A CA -0.556 51.536 52.037 0.092 0.000 0.736 114 A CB 0.911 19.871 19.000 -0.067 0.000 1.186 114 A HN 0.293 nan 8.150 nan 0.000 0.445 115 V N 2.131 122.111 119.914 0.109 0.000 2.841 115 V HA 0.750 4.870 4.120 0.001 0.000 0.310 115 V C 1.194 177.340 176.094 0.087 0.000 1.090 115 V CA 0.376 62.725 62.300 0.082 0.000 0.930 115 V CB 1.265 33.121 31.823 0.054 0.000 1.014 115 V HN 2.068 nan 8.190 nan 0.000 0.425 116 G N 3.831 112.668 108.800 0.062 0.000 2.702 116 G HA2 -0.263 3.698 3.960 0.001 0.000 0.342 116 G HA3 -0.263 3.698 3.960 0.001 0.000 0.342 116 G C 1.337 176.344 174.900 0.179 0.000 1.258 116 G CA 1.163 46.303 45.100 0.067 0.000 0.990 116 G HN 1.745 nan 8.290 nan 0.000 0.548 117 A N -0.384 122.553 122.820 0.196 0.000 1.978 117 A HA 0.221 4.541 4.320 0.001 0.000 0.220 117 A C 2.801 180.513 177.584 0.213 0.000 1.170 117 A CA 2.640 54.829 52.037 0.253 0.000 0.636 117 A CB -0.962 18.227 19.000 0.314 0.000 0.810 117 A HN 2.012 nan 8.150 nan 0.000 0.448 118 G N -1.033 107.891 108.800 0.206 0.000 2.683 118 G HA2 0.103 4.064 3.960 0.001 0.000 0.213 118 G HA3 0.103 4.064 3.960 0.001 0.000 0.213 118 G C 1.318 176.362 174.900 0.240 0.000 1.142 118 G CA 0.719 45.987 45.100 0.280 0.000 0.793 118 G HN 0.431 nan 8.290 nan 0.000 0.534 119 L N 1.140 122.421 121.223 0.097 0.000 2.127 119 L HA -0.035 4.305 4.340 0.001 0.000 0.211 119 L C 2.793 179.523 176.870 -0.233 0.000 1.089 119 L CA 1.244 56.046 54.840 -0.063 0.000 0.757 119 L CB -0.338 41.744 42.059 0.038 0.000 0.899 119 L HN 0.069 nan 8.230 nan 0.000 0.434 120 V N -1.179 118.578 119.914 -0.262 0.000 2.282 120 V HA -0.339 3.782 4.120 0.001 0.000 0.249 120 V C 2.456 178.409 176.094 -0.234 0.000 1.057 120 V CA 1.941 63.975 62.300 -0.443 0.000 1.032 120 V CB -0.727 30.999 31.823 -0.162 0.000 0.645 120 V HN 0.366 nan 8.190 nan 0.000 0.447 121 V N 0.154 120.038 119.914 -0.050 0.000 2.427 121 V HA -0.204 3.916 4.120 0.001 0.000 0.248 121 V C 2.692 178.743 176.094 -0.072 0.000 1.051 121 V CA 1.773 64.081 62.300 0.013 0.000 1.048 121 V CB -1.192 30.801 31.823 0.283 0.000 0.666 121 V HN 0.554 nan 8.190 nan 0.000 0.456 122 A N -0.093 122.574 122.820 -0.256 0.000 1.908 122 A HA -0.148 4.172 4.320 0.001 0.000 0.218 122 A C 2.184 179.592 177.584 -0.293 0.000 1.181 122 A CA 1.894 53.612 52.037 -0.532 0.000 0.627 122 A CB -0.440 17.979 19.000 -0.968 0.000 0.818 122 A HN 0.520 nan 8.150 nan 0.000 0.445 123 L N -1.292 119.793 121.223 -0.229 0.000 2.354 123 L HA 0.118 4.459 4.340 0.001 0.000 0.212 123 L C 2.024 178.842 176.870 -0.088 0.000 1.091 123 L CA 0.241 54.994 54.840 -0.145 0.000 0.828 123 L CB -0.223 41.799 42.059 -0.062 0.000 0.973 123 L HN 0.295 nan 8.230 nan 0.000 0.461 124 L N 0.254 121.411 121.223 -0.109 0.000 2.554 124 L HA 0.139 4.479 4.340 0.001 0.000 0.226 124 L C 1.395 178.212 176.870 -0.090 0.000 1.137 124 L CA -0.475 54.316 54.840 -0.082 0.000 0.863 124 L CB -0.295 41.674 42.059 -0.150 0.000 0.985 124 L HN 0.125 nan 8.230 nan 0.000 0.451 125 A N 0.336 123.091 122.820 -0.109 0.000 2.561 125 A HA -0.106 4.214 4.320 0.001 0.000 0.234 125 A C 1.047 178.599 177.584 -0.054 0.000 1.055 125 A CA 0.107 52.093 52.037 -0.086 0.000 0.756 125 A CB 0.095 19.060 19.000 -0.057 0.000 0.986 125 A HN 0.284 nan 8.150 nan 0.000 0.505 126 D N 0.805 121.176 120.400 -0.047 0.000 2.117 126 D HA -0.069 4.572 4.640 0.001 0.000 0.197 126 D C 0.302 176.576 176.300 -0.044 0.000 0.987 126 D CA 1.548 55.524 54.000 -0.040 0.000 0.829 126 D CB 0.049 40.827 40.800 -0.037 0.000 0.961 126 D HN 0.563 nan 8.370 nan 0.000 0.460 127 I N 0.882 121.430 120.570 -0.038 0.000 2.447 127 I HA 0.071 4.242 4.170 0.001 0.000 0.287 127 I C -0.552 175.539 176.117 -0.042 0.000 1.023 127 I CA -0.501 60.774 61.300 -0.041 0.000 1.083 127 I CB 2.066 40.048 38.000 -0.030 0.000 1.245 127 I HN -0.209 nan 8.210 nan 0.000 0.434 128 S N 5.619 121.283 115.700 -0.061 0.000 2.456 128 S HA 0.658 5.128 4.470 0.001 0.000 0.316 128 S C -0.593 173.966 174.600 -0.069 0.000 1.089 128 S CA -0.737 57.417 58.200 -0.077 0.000 1.101 128 S CB 1.705 64.835 63.200 -0.117 0.000 0.995 128 S HN 0.270 nan 8.310 nan 0.000 0.468 129 V N 2.802 122.686 119.914 -0.050 0.000 2.328 129 V HA 0.705 4.825 4.120 0.001 0.000 0.278 129 V C 0.346 176.415 176.094 -0.041 0.000 1.021 129 V CA -0.567 61.711 62.300 -0.037 0.000 0.838 129 V CB 0.678 32.494 31.823 -0.012 0.000 0.999 129 V HN 1.109 nan 8.190 nan 0.000 0.447 130 A N 3.711 126.499 122.820 -0.054 0.000 2.292 130 A HA 0.686 5.006 4.320 0.001 0.000 0.319 130 A C 0.375 177.939 177.584 -0.033 0.000 1.206 130 A CA -0.340 51.664 52.037 -0.056 0.000 0.835 130 A CB 1.195 20.145 19.000 -0.083 0.000 1.164 130 A HN 0.788 nan 8.150 nan 0.000 0.505 131 S N 1.841 117.531 115.700 -0.017 0.000 2.558 131 S HA 0.258 4.729 4.470 0.001 0.000 0.288 131 S C 1.577 176.165 174.600 -0.019 0.000 1.318 131 S CA 0.116 58.311 58.200 -0.009 0.000 1.056 131 S CB 0.430 63.633 63.200 0.005 0.000 0.853 131 S HN 1.587 nan 8.310 nan 0.000 0.505 132 A N 3.737 126.547 122.820 -0.016 0.000 1.986 132 A HA -0.089 4.231 4.320 0.001 0.000 0.220 132 A C 2.025 179.601 177.584 -0.014 0.000 1.171 132 A CA 2.166 54.192 52.037 -0.018 0.000 0.640 132 A CB -1.185 17.807 19.000 -0.013 0.000 0.811 132 A HN 1.129 nan 8.150 nan 0.000 0.451 133 T N -2.874 111.677 114.554 -0.005 0.000 3.145 133 T HA 0.624 4.975 4.350 0.001 0.000 0.255 133 T C 0.582 175.285 174.700 0.006 0.000 1.039 133 T CA 0.267 62.368 62.100 0.003 0.000 0.928 133 T CB -0.326 68.547 68.868 0.008 0.000 1.029 133 T HN 0.636 nan 8.240 nan 0.000 0.554 134 A N 1.701 124.520 122.820 -0.001 0.000 2.466 134 A HA 0.450 4.771 4.320 0.001 0.000 0.238 134 A C 0.233 177.817 177.584 0.001 0.000 1.074 134 A CA -0.231 51.807 52.037 0.002 0.000 0.774 134 A CB 0.209 19.197 19.000 -0.019 0.000 1.015 134 A HN 0.524 nan 8.150 nan 0.000 0.498 135 K N 1.595 122.004 120.400 0.015 0.000 2.521 135 K HA 0.456 4.776 4.320 0.001 0.000 0.248 135 K C -1.433 175.183 176.600 0.026 0.000 0.978 135 K CA 0.122 56.423 56.287 0.023 0.000 0.947 135 K CB 1.375 33.898 32.500 0.040 0.000 1.165 135 K HN 0.609 nan 8.250 nan 0.000 0.445 136 I N 5.258 125.836 120.570 0.013 0.000 2.312 136 I HA 0.349 4.519 4.170 0.001 0.000 0.290 136 I C -0.474 175.700 176.117 0.095 0.000 1.008 136 I CA -0.561 60.756 61.300 0.029 0.000 1.226 136 I CB 0.721 38.701 38.000 -0.033 0.000 1.371 136 I HN 0.410 nan 8.210 nan 0.000 0.468 137 I N 5.782 126.427 120.570 0.124 0.000 2.500 137 I HA 0.139 4.309 4.170 0.001 0.000 0.286 137 I C 0.893 177.095 176.117 0.142 0.000 1.063 137 I CA -0.383 60.996 61.300 0.132 0.000 1.062 137 I CB 1.891 39.934 38.000 0.072 0.000 1.223 137 I HN 0.568 nan 8.210 nan 0.000 0.435 138 D N 4.927 125.436 120.400 0.182 0.000 2.097 138 D HA -0.143 4.497 4.640 0.001 0.000 0.195 138 D C 1.635 177.922 176.300 -0.022 0.000 0.989 138 D CA 2.191 56.276 54.000 0.143 0.000 0.827 138 D CB 0.427 41.221 40.800 -0.010 0.000 0.966 138 D HN 0.921 nan 8.370 nan 0.000 0.456 139 G N -0.295 108.477 108.800 -0.047 0.000 2.225 139 G HA2 -0.338 3.623 3.960 0.001 0.000 0.254 139 G HA3 -0.338 3.623 3.960 0.001 0.000 0.254 139 G C 0.877 175.663 174.900 -0.189 0.000 0.988 139 G CA 0.905 45.921 45.100 -0.139 0.000 0.625 139 G HN 0.479 nan 8.290 nan 0.000 0.527 140 H N 0.681 119.716 119.070 -0.060 0.000 2.326 140 H HA 0.033 4.589 4.556 0.001 0.000 0.301 140 H C 3.019 178.274 175.328 -0.122 0.000 1.081 140 H CA 2.854 58.848 56.048 -0.089 0.000 1.334 140 H CB -0.298 29.401 29.762 -0.106 0.000 1.385 140 H HN 0.576 nan 8.280 nan 0.000 0.504 141 T N -1.517 113.031 114.554 -0.011 0.000 2.833 141 T HA -0.146 4.205 4.350 0.001 0.000 0.269 141 T C 2.164 176.819 174.700 -0.075 0.000 1.054 141 T CA 1.684 63.728 62.100 -0.093 0.000 1.135 141 T CB -0.402 68.401 68.868 -0.109 0.000 0.869 141 T HN 0.475 nan 8.240 nan 0.000 0.466 142 K N 0.913 121.310 120.400 -0.005 0.000 2.155 142 K HA 0.336 4.657 4.320 0.001 0.000 0.203 142 K C 2.171 178.866 176.600 0.158 0.000 1.052 142 K CA 1.205 57.546 56.287 0.090 0.000 0.948 142 K CB -1.080 31.442 32.500 0.036 0.000 0.728 142 K HN 0.436 nan 8.250 nan 0.000 0.448 143 L N -0.716 120.531 121.223 0.041 0.000 2.291 143 L HA 0.254 4.594 4.340 0.001 0.000 0.214 143 L C 1.584 178.505 176.870 0.085 0.000 1.120 143 L CA 1.974 56.849 54.840 0.057 0.000 0.799 143 L CB 0.192 42.228 42.059 -0.038 0.000 0.925 143 L HN 0.644 nan 8.230 nan 0.000 0.446 144 G N -1.092 107.666 108.800 -0.069 0.000 2.154 144 G HA2 -0.112 3.849 3.960 0.001 0.000 0.186 144 G HA3 -0.112 3.849 3.960 0.001 0.000 0.186 144 G C 0.036 174.737 174.900 -0.331 0.000 1.000 144 G CA 0.099 45.026 45.100 -0.290 0.000 0.664 144 G HN 0.857 nan 8.290 nan 0.000 0.513 145 V N -2.720 117.012 119.914 -0.303 0.000 3.040 145 V HA 0.982 5.103 4.120 0.001 0.000 0.312 145 V C 0.566 176.529 176.094 -0.219 0.000 1.115 145 V CA -0.583 61.500 62.300 -0.362 0.000 0.998 145 V CB 1.472 32.888 31.823 -0.678 0.000 1.042 145 V HN 1.814 nan 8.190 nan 0.000 0.433 146 A N 1.696 124.383 122.820 -0.222 0.000 2.466 146 A HA 0.680 5.000 4.320 0.001 0.000 0.238 146 A C 0.897 178.341 177.584 -0.234 0.000 1.074 146 A CA 0.145 52.072 52.037 -0.184 0.000 0.774 146 A CB 0.136 19.039 19.000 -0.161 0.000 1.015 146 A HN 2.390 nan 8.150 nan 0.000 0.498 147 A N 1.589 124.260 122.820 -0.249 0.000 2.906 147 A HA 0.466 4.787 4.320 0.001 0.000 0.289 147 A C 1.086 178.425 177.584 -0.408 0.000 1.675 147 A CA 0.273 52.053 52.037 -0.428 0.000 1.372 147 A CB -1.128 17.687 19.000 -0.307 0.000 1.091 147 A HN 1.511 nan 8.150 nan 0.000 0.579 148 G N 0.714 109.254 108.800 -0.432 0.000 3.324 148 G HA2 0.181 4.141 3.960 0.001 0.000 0.251 148 G HA3 0.181 4.141 3.960 0.001 0.000 0.251 148 G C 0.516 175.454 174.900 0.062 0.000 1.072 148 G CA 0.659 45.672 45.100 -0.145 0.000 0.787 148 G HN 0.703 nan 8.290 nan 0.000 0.537 149 D N -0.500 119.924 120.400 0.041 0.000 2.369 149 D HA 0.032 4.673 4.640 0.001 0.000 0.211 149 D C 1.315 177.909 176.300 0.489 0.000 1.077 149 D CA 0.619 54.842 54.000 0.371 0.000 0.842 149 D CB -0.161 40.883 40.800 0.407 0.000 0.947 149 D HN 0.498 nan 8.370 nan 0.000 0.509 150 H N -2.758 116.416 119.070 0.172 0.000 1.811 150 H HA 0.110 4.666 4.556 0.000 0.000 0.116 150 H C 1.177 176.473 175.328 -0.053 0.000 0.940 150 H CA 0.412 56.427 56.048 -0.054 0.000 0.424 150 H CB -0.818 28.907 29.762 -0.062 0.000 0.324 150 H HN 0.042 nan 8.280 nan 0.000 0.220 151 A N 2.131 124.390 122.820 -0.934 0.000 1.972 151 A HA 0.302 4.622 4.320 0.001 0.000 0.219 151 A C 2.470 179.826 177.584 -0.380 0.000 1.169 151 A CA 2.212 53.640 52.037 -1.015 0.000 0.635 151 A CB -0.847 17.295 19.000 -1.431 0.000 0.810 151 A HN 0.723 nan 8.150 nan 0.000 0.446 152 A N -0.943 121.763 122.820 -0.190 0.000 2.168 152 A HA 0.170 4.490 4.320 0.001 0.000 0.215 152 A C 1.884 179.495 177.584 0.046 0.000 1.152 152 A CA 0.952 52.965 52.037 -0.040 0.000 0.716 152 A CB -0.437 18.576 19.000 0.021 0.000 0.794 152 A HN 0.527 nan 8.150 nan 0.000 0.465 153 I N -0.816 119.759 120.570 0.008 0.000 3.419 153 I HA -0.130 4.041 4.170 0.001 0.000 0.286 153 I C 1.700 177.716 176.117 -0.168 0.000 1.268 153 I CA 1.254 62.536 61.300 -0.029 0.000 1.414 153 I CB 0.308 38.173 38.000 -0.225 0.000 1.074 153 I HN 0.666 nan 8.210 nan 0.000 0.457 154 C N -4.226 114.988 119.300 -0.143 0.000 3.774 154 C HA 0.184 4.644 4.460 0.001 0.000 0.575 154 C C 2.011 177.086 174.990 0.143 0.000 1.308 154 C CA -0.722 58.226 59.018 -0.118 0.000 2.576 154 C CB -1.072 26.386 27.740 -0.471 0.000 3.741 154 C HN 0.470 nan 8.230 nan 0.000 0.502 155 W N 2.954 124.183 121.300 -0.118 0.000 2.338 155 W HA 0.116 4.777 4.660 0.000 0.000 0.304 155 W C -0.688 175.810 176.519 -0.035 0.000 1.212 155 W CA 2.246 59.555 57.345 -0.059 0.000 1.264 155 W CB -2.053 27.369 29.460 -0.062 0.000 1.142 155 W HN 0.304 nan 8.180 nan 0.000 0.512 156 P HA -0.155 nan 4.420 nan 0.000 0.218 156 P C 1.617 178.936 177.300 0.031 0.000 1.148 156 P CA 1.312 64.447 63.100 0.058 0.000 0.822 156 P CB -0.146 31.534 31.700 -0.032 0.000 0.784 157 L N -2.037 119.212 121.223 0.043 0.000 2.612 157 L HA 0.145 4.486 4.340 0.001 0.000 0.230 157 L C 1.514 178.398 176.870 0.023 0.000 1.140 157 L CA 0.825 55.693 54.840 0.047 0.000 0.896 157 L CB -0.716 41.422 42.059 0.131 0.000 1.065 157 L HN -0.103 nan 8.230 nan 0.000 0.447 158 L N -2.144 119.086 121.223 0.012 0.000 2.453 158 L HA 0.116 4.457 4.340 0.001 0.000 0.190 158 L C 1.727 178.548 176.870 -0.082 0.000 1.093 158 L CA 0.800 55.602 54.840 -0.063 0.000 0.834 158 L CB -0.107 41.864 42.059 -0.145 0.000 1.090 158 L HN 0.114 nan 8.230 nan 0.000 0.489 159 V N -3.385 116.496 119.914 -0.055 0.000 3.477 159 V HA 0.603 4.724 4.120 0.001 0.000 0.297 159 V C 0.666 176.773 176.094 0.022 0.000 1.433 159 V CA 0.072 62.353 62.300 -0.033 0.000 1.052 159 V CB -0.393 31.405 31.823 -0.041 0.000 0.895 159 V HN 0.446 nan 8.190 nan 0.000 0.438 160 G N 0.624 109.443 108.800 0.032 0.000 2.758 160 G HA2 -0.222 3.739 3.960 0.001 0.000 0.686 160 G HA3 -0.222 3.739 3.960 0.001 0.000 0.686 160 G C -0.197 174.746 174.900 0.073 0.000 1.389 160 G CA 0.152 45.277 45.100 0.041 0.000 0.845 160 G HN 0.538 nan 8.290 nan 0.000 0.572 161 M N 1.441 121.076 119.600 0.060 0.000 2.254 161 M HA 0.272 4.753 4.480 0.001 0.000 0.265 161 M C 2.606 178.958 176.300 0.087 0.000 1.066 161 M CA 3.036 58.377 55.300 0.068 0.000 1.123 161 M CB -0.690 31.936 32.600 0.042 0.000 1.388 161 M HN 1.484 nan 8.290 nan 0.000 0.425 162 A N -0.165 122.701 122.820 0.077 0.000 1.897 162 A HA -0.097 4.224 4.320 0.001 0.000 0.215 162 A C 2.101 179.761 177.584 0.127 0.000 1.181 162 A CA 1.320 53.406 52.037 0.081 0.000 0.620 162 A CB -0.470 18.559 19.000 0.049 0.000 0.821 162 A HN 0.383 nan 8.150 nan 0.000 0.443 163 K N 0.056 120.542 120.400 0.144 0.000 2.097 163 K HA 0.021 4.341 4.320 0.001 0.000 0.205 163 K C 2.273 179.107 176.600 0.390 0.000 1.050 163 K CA 1.220 57.654 56.287 0.245 0.000 0.938 163 K CB -0.747 31.881 32.500 0.214 0.000 0.718 163 K HN 0.428 nan 8.250 nan 0.000 0.442 164 A N 2.005 125.018 122.820 0.322 0.000 1.858 164 A HA -0.196 4.124 4.320 0.001 0.000 0.216 164 A C 2.149 179.900 177.584 0.278 0.000 1.190 164 A CA 1.736 54.023 52.037 0.417 0.000 0.617 164 A CB -0.368 18.817 19.000 0.308 0.000 0.827 164 A HN 0.252 nan 8.150 nan 0.000 0.443 165 K N -1.914 118.584 120.400 0.162 0.000 2.057 165 K HA -0.157 4.163 4.320 0.001 0.000 0.207 165 K C 1.972 178.607 176.600 0.058 0.000 1.049 165 K CA 1.629 57.959 56.287 0.072 0.000 0.931 165 K CB -0.388 32.141 32.500 0.048 0.000 0.714 165 K HN 0.607 nan 8.250 nan 0.000 0.440 166 Y N 0.414 120.704 120.300 -0.017 0.000 2.081 166 Y HA -0.336 4.214 4.550 0.001 0.000 0.280 166 Y C 1.889 177.678 175.900 -0.184 0.000 1.163 166 Y CA 1.786 59.792 58.100 -0.157 0.000 1.135 166 Y CB -0.283 38.000 38.460 -0.296 0.000 0.970 166 Y HN 0.043 nan 8.280 nan 0.000 0.498 167 Y N -0.679 119.774 120.300 0.256 0.000 2.337 167 Y HA -0.099 4.451 4.550 0.001 0.000 0.293 167 Y C 2.197 178.116 175.900 0.032 0.000 1.123 167 Y CA 1.160 59.384 58.100 0.208 0.000 1.201 167 Y CB -0.356 38.368 38.460 0.441 0.000 1.011 167 Y HN 0.103 nan 8.280 nan 0.000 0.545 168 L N -1.005 120.259 121.223 0.068 0.000 2.179 168 L HA -0.138 4.202 4.340 0.001 0.000 0.208 168 L C 1.956 178.758 176.870 -0.114 0.000 1.096 168 L CA 0.889 55.649 54.840 -0.134 0.000 0.779 168 L CB -0.441 41.452 42.059 -0.276 0.000 0.922 168 L HN 0.235 nan 8.230 nan 0.000 0.443 169 L N -0.670 120.482 121.223 -0.118 0.000 2.095 169 L HA -0.097 4.243 4.340 0.001 0.000 0.204 169 L C 2.771 179.549 176.870 -0.152 0.000 1.080 169 L CA 1.664 56.423 54.840 -0.135 0.000 0.759 169 L CB -0.791 41.188 42.059 -0.134 0.000 0.914 169 L HN 0.392 nan 8.230 nan 0.000 0.439 170 T N -4.753 109.667 114.554 -0.223 0.000 3.014 170 T HA -0.102 4.248 4.350 0.001 0.000 0.263 170 T C 1.276 175.912 174.700 -0.107 0.000 1.078 170 T CA 0.513 62.476 62.100 -0.229 0.000 1.135 170 T CB -0.475 68.120 68.868 -0.455 0.000 0.895 170 T HN 0.359 nan 8.240 nan 0.000 0.480 171 C N 2.245 121.515 119.300 -0.049 0.000 4.331 171 C HA -0.127 4.334 4.460 0.001 0.000 0.293 171 C C 0.437 175.478 174.990 0.086 0.000 1.436 171 C CA -0.075 58.965 59.018 0.036 0.000 1.993 171 C CB -2.761 24.985 27.740 0.011 0.000 1.266 171 C HN 0.701 nan 8.230 nan 0.000 0.795 172 E N 0.690 120.952 120.200 0.104 0.000 2.413 172 E HA 0.187 4.537 4.350 0.001 0.000 0.263 172 E C 0.731 177.517 176.600 0.309 0.000 1.015 172 E CA 0.294 56.810 56.400 0.193 0.000 0.916 172 E CB 0.569 30.390 29.700 0.201 0.000 0.947 172 E HN 0.450 nan 8.360 nan 0.000 0.440 173 T N 2.719 117.400 114.554 0.211 0.000 2.930 173 T HA 0.128 4.479 4.350 0.001 0.000 0.306 173 T C -0.215 174.583 174.700 0.162 0.000 1.045 173 T CA -0.337 61.859 62.100 0.161 0.000 1.134 173 T CB 0.307 69.237 68.868 0.102 0.000 0.961 173 T HN 0.118 nan 8.240 nan 0.000 0.545 174 L N 4.223 125.470 121.223 0.040 0.000 2.287 174 L HA 0.437 4.778 4.340 0.001 0.000 0.287 174 L C 0.517 177.346 176.870 -0.068 0.000 1.022 174 L CA -0.339 54.428 54.840 -0.123 0.000 0.814 174 L CB 0.998 42.842 42.059 -0.359 0.000 1.217 174 L HN 0.798 nan 8.230 nan 0.000 0.420 175 S N 2.569 118.242 115.700 -0.046 0.000 2.584 175 S HA 0.321 4.791 4.470 0.001 0.000 0.270 175 S C 1.349 175.907 174.600 -0.070 0.000 1.346 175 S CA -0.095 58.083 58.200 -0.036 0.000 1.018 175 S CB 0.998 64.188 63.200 -0.016 0.000 0.899 175 S HN 0.861 nan 8.310 nan 0.000 0.542 176 G N 0.236 109.003 108.800 -0.056 0.000 2.442 176 G HA2 -0.232 3.728 3.960 0.001 0.000 0.219 176 G HA3 -0.232 3.728 3.960 0.001 0.000 0.219 176 G C 1.197 176.053 174.900 -0.074 0.000 1.141 176 G CA 0.930 45.987 45.100 -0.072 0.000 0.763 176 G HN 0.910 nan 8.290 nan 0.000 0.554 177 E N 0.111 120.280 120.200 -0.053 0.000 2.051 177 E HA -0.187 4.164 4.350 0.001 0.000 0.192 177 E C 2.302 178.866 176.600 -0.060 0.000 0.991 177 E CA 1.426 57.797 56.400 -0.048 0.000 0.799 177 E CB -0.118 29.564 29.700 -0.029 0.000 0.748 177 E HN 0.434 nan 8.360 nan 0.000 0.449 178 E N 0.259 120.420 120.200 -0.065 0.000 2.106 178 E HA -0.098 4.252 4.350 0.001 0.000 0.192 178 E C 1.722 178.246 176.600 -0.127 0.000 0.984 178 E CA 1.257 57.612 56.400 -0.075 0.000 0.806 178 E CB -0.277 29.389 29.700 -0.057 0.000 0.750 178 E HN 0.352 nan 8.360 nan 0.000 0.458 179 A N 1.180 123.900 122.820 -0.167 0.000 1.917 179 A HA -0.255 4.065 4.320 0.001 0.000 0.219 179 A C 2.230 179.712 177.584 -0.170 0.000 1.182 179 A CA 1.892 53.799 52.037 -0.216 0.000 0.633 179 A CB -0.727 18.141 19.000 -0.219 0.000 0.819 179 A HN 0.346 nan 8.150 nan 0.000 0.448 180 E N 0.078 120.203 120.200 -0.126 0.000 2.106 180 E HA -0.219 4.131 4.350 0.001 0.000 0.192 180 E C 2.241 178.788 176.600 -0.089 0.000 0.984 180 E CA 1.249 57.587 56.400 -0.104 0.000 0.806 180 E CB -0.307 29.344 29.700 -0.081 0.000 0.750 180 E HN 0.644 nan 8.360 nan 0.000 0.458 181 R N 0.887 121.341 120.500 -0.078 0.000 2.091 181 R HA -0.136 4.205 4.340 0.001 0.000 0.238 181 R C 2.529 178.793 176.300 -0.062 0.000 1.136 181 R CA 1.953 58.017 56.100 -0.059 0.000 0.959 181 R CB -0.446 29.826 30.300 -0.046 0.000 0.856 181 R HN 0.363 nan 8.270 nan 0.000 0.437 182 I N -3.990 116.533 120.570 -0.078 0.000 3.883 182 I HA 0.408 4.578 4.170 0.001 0.000 0.326 182 I C 0.787 176.848 176.117 -0.094 0.000 1.283 182 I CA 0.545 61.803 61.300 -0.069 0.000 1.161 182 I CB 0.907 38.879 38.000 -0.047 0.000 1.012 182 I HN 0.295 nan 8.210 nan 0.000 0.421 183 G N 1.942 110.672 108.800 -0.116 0.000 2.144 183 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 183 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 183 G C 0.466 175.264 174.900 -0.170 0.000 0.988 183 G CA 0.303 45.328 45.100 -0.124 0.000 0.659 183 G HN 0.370 nan 8.290 nan 0.000 0.522 184 L N 0.535 121.618 121.223 -0.234 0.000 2.179 184 L HA 0.472 4.813 4.340 0.001 0.000 0.208 184 L C 1.534 178.245 176.870 -0.264 0.000 1.096 184 L CA 2.023 56.660 54.840 -0.338 0.000 0.779 184 L CB 0.234 41.991 42.059 -0.504 0.000 0.922 184 L HN 0.827 nan 8.230 nan 0.000 0.443 185 V N -5.576 114.217 119.914 -0.202 0.000 2.960 185 V HA 0.494 4.615 4.120 0.001 0.000 0.315 185 V C 0.952 176.973 176.094 -0.121 0.000 1.087 185 V CA -0.200 62.005 62.300 -0.158 0.000 0.982 185 V CB 1.352 33.084 31.823 -0.153 0.000 1.039 185 V HN -0.004 nan 8.190 nan 0.000 0.437 186 S N 0.593 116.233 115.700 -0.100 0.000 2.387 186 S HA 0.089 4.560 4.470 0.001 0.000 0.226 186 S C 0.800 175.358 174.600 -0.071 0.000 1.026 186 S CA 1.524 59.675 58.200 -0.081 0.000 0.972 186 S CB -0.094 63.065 63.200 -0.068 0.000 0.814 186 S HN 1.091 nan 8.310 nan 0.000 0.477 187 T N -0.144 114.370 114.554 -0.067 0.000 2.840 187 T HA 0.463 4.813 4.350 0.001 0.000 0.317 187 T C -1.853 172.815 174.700 -0.054 0.000 1.401 187 T CA -0.706 61.361 62.100 -0.055 0.000 1.028 187 T CB 1.441 70.284 68.868 -0.043 0.000 1.317 187 T HN 0.354 nan 8.240 nan 0.000 0.495 188 C N 4.110 123.382 119.300 -0.046 0.000 2.482 188 C HA 0.981 5.441 4.460 0.001 0.000 0.317 188 C C -0.497 174.475 174.990 -0.029 0.000 1.197 188 C CA -0.259 58.734 59.018 -0.042 0.000 1.432 188 C CB -0.052 27.660 27.740 -0.047 0.000 2.062 188 C HN 0.998 nan 8.230 nan 0.000 0.471 189 V N 0.853 120.753 119.914 -0.023 0.000 3.160 189 V HA 0.667 4.787 4.120 0.001 0.000 0.310 189 V C -0.647 175.441 176.094 -0.011 0.000 1.181 189 V CA -0.431 61.860 62.300 -0.015 0.000 1.047 189 V CB 1.507 33.323 31.823 -0.012 0.000 1.068 189 V HN 0.867 nan 8.190 nan 0.000 0.441 190 D N 1.163 121.559 120.400 -0.007 0.000 2.423 190 D HA 0.076 4.717 4.640 0.001 0.000 0.238 190 D C 0.776 177.076 176.300 0.000 0.000 1.142 190 D CA 0.882 54.880 54.000 -0.003 0.000 0.884 190 D CB 1.149 41.948 40.800 -0.002 0.000 1.199 190 D HN 0.973 nan 8.370 nan 0.000 0.438 191 D N 0.737 121.139 120.400 0.003 0.000 2.157 191 D HA -0.242 4.398 4.640 0.001 0.000 0.191 191 D C 1.181 177.487 176.300 0.009 0.000 1.004 191 D CA 1.770 55.775 54.000 0.009 0.000 0.854 191 D CB 0.111 40.917 40.800 0.011 0.000 0.936 191 D HN 0.495 nan 8.370 nan 0.000 0.446 192 D N -0.611 119.793 120.400 0.007 0.000 2.371 192 D HA -0.121 4.519 4.640 0.001 0.000 0.221 192 D C 1.295 177.599 176.300 0.005 0.000 0.986 192 D CA 0.599 54.602 54.000 0.006 0.000 0.899 192 D CB -0.231 40.572 40.800 0.005 0.000 0.902 192 D HN 0.281 nan 8.370 nan 0.000 0.530 193 E N -0.145 120.058 120.200 0.004 0.000 2.498 193 E HA 0.093 4.443 4.350 0.001 0.000 0.203 193 E C 1.981 178.584 176.600 0.005 0.000 1.013 193 E CA -0.069 56.333 56.400 0.003 0.000 0.927 193 E CB 0.872 30.572 29.700 -0.000 0.000 1.012 193 E HN 0.154 nan 8.360 nan 0.000 0.482 194 V N 1.166 121.085 119.914 0.009 0.000 2.261 194 V HA -0.254 3.866 4.120 0.001 0.000 0.246 194 V C 2.382 178.487 176.094 0.018 0.000 1.047 194 V CA 1.499 63.807 62.300 0.013 0.000 1.015 194 V CB -0.434 31.402 31.823 0.021 0.000 0.642 194 V HN 0.221 nan 8.190 nan 0.000 0.446 195 L N 0.636 121.871 121.223 0.020 0.000 2.056 195 L HA -0.001 4.339 4.340 0.001 0.000 0.207 195 L C -0.176 176.703 176.870 0.015 0.000 1.078 195 L CA 2.224 57.076 54.840 0.020 0.000 0.749 195 L CB -1.710 40.358 42.059 0.016 0.000 0.901 195 L HN 0.257 nan 8.230 nan 0.000 0.433 196 P HA -0.115 nan 4.420 nan 0.000 0.215 196 P C 1.574 178.879 177.300 0.009 0.000 1.153 196 P CA 1.764 64.869 63.100 0.009 0.000 0.853 196 P CB -0.126 31.578 31.700 0.006 0.000 0.788 197 T N -0.602 113.956 114.554 0.007 0.000 2.737 197 T HA -0.084 4.266 4.350 0.001 0.000 0.265 197 T C 1.921 176.625 174.700 0.007 0.000 1.038 197 T CA 1.581 63.683 62.100 0.004 0.000 1.144 197 T CB -0.967 67.900 68.868 -0.001 0.000 0.866 197 T HN 0.027 nan 8.240 nan 0.000 0.434 198 A N 1.268 124.095 122.820 0.012 0.000 1.940 198 A HA -0.135 4.185 4.320 0.001 0.000 0.219 198 A C 2.525 180.121 177.584 0.021 0.000 1.176 198 A CA 2.080 54.127 52.037 0.018 0.000 0.631 198 A CB -1.207 17.811 19.000 0.029 0.000 0.814 198 A HN 0.475 nan 8.150 nan 0.000 0.446 199 T N -0.536 114.030 114.554 0.021 0.000 2.777 199 T HA -0.109 4.242 4.350 0.001 0.000 0.266 199 T C 2.073 176.788 174.700 0.026 0.000 1.040 199 T CA 1.386 63.501 62.100 0.024 0.000 1.141 199 T CB -0.212 68.668 68.868 0.020 0.000 0.868 199 T HN 0.501 nan 8.240 nan 0.000 0.444 200 R N 0.490 121.001 120.500 0.019 0.000 2.083 200 R HA 0.010 4.350 4.340 0.001 0.000 0.237 200 R C 2.474 178.781 176.300 0.011 0.000 1.137 200 R CA 1.148 57.258 56.100 0.016 0.000 0.951 200 R CB -0.616 29.689 30.300 0.008 0.000 0.851 200 R HN 0.355 nan 8.270 nan 0.000 0.434 201 L N 0.036 121.263 121.223 0.007 0.000 2.046 201 L HA -0.169 4.172 4.340 0.001 0.000 0.208 201 L C 2.706 179.580 176.870 0.007 0.000 1.077 201 L CA 1.317 56.158 54.840 0.001 0.000 0.747 201 L CB -0.560 41.497 42.059 -0.003 0.000 0.896 201 L HN 0.249 nan 8.230 nan 0.000 0.432 202 A N -0.151 122.679 122.820 0.018 0.000 1.877 202 A HA -0.212 4.108 4.320 0.001 0.000 0.216 202 A C 2.179 179.782 177.584 0.031 0.000 1.186 202 A CA 1.647 53.700 52.037 0.026 0.000 0.620 202 A CB -0.434 18.587 19.000 0.036 0.000 0.822 202 A HN 0.451 nan 8.150 nan 0.000 0.443 203 E N -0.149 120.076 120.200 0.041 0.000 2.106 203 E HA -0.162 4.188 4.350 0.001 0.000 0.192 203 E C 1.688 178.290 176.600 0.003 0.000 0.984 203 E CA 1.012 57.449 56.400 0.061 0.000 0.806 203 E CB -0.193 29.572 29.700 0.109 0.000 0.750 203 E HN 0.527 nan 8.360 nan 0.000 0.458 204 N N 0.838 119.533 118.700 -0.009 0.000 2.188 204 N HA -0.108 4.632 4.740 0.001 0.000 0.184 204 N C 1.902 177.392 175.510 -0.034 0.000 1.018 204 N CA 0.796 53.827 53.050 -0.033 0.000 0.858 204 N CB -0.202 38.270 38.487 -0.024 0.000 0.989 204 N HN 0.152 nan 8.380 nan 0.000 0.426 205 L N 0.391 121.603 121.223 -0.018 0.000 2.083 205 L HA -0.069 4.271 4.340 0.001 0.000 0.209 205 L C 2.266 179.124 176.870 -0.020 0.000 1.083 205 L CA 1.084 55.913 54.840 -0.019 0.000 0.752 205 L CB -0.458 41.596 42.059 -0.009 0.000 0.899 205 L HN 0.114 nan 8.230 nan 0.000 0.433 206 A N -0.723 122.093 122.820 -0.006 0.000 2.015 206 A HA -0.175 4.145 4.320 0.001 0.000 0.219 206 A C 2.078 179.645 177.584 -0.028 0.000 1.163 206 A CA 1.170 53.211 52.037 0.006 0.000 0.646 206 A CB -0.248 18.787 19.000 0.059 0.000 0.806 206 A HN 0.505 nan 8.150 nan 0.000 0.448 207 Q N -0.516 119.238 119.800 -0.078 0.000 2.319 207 Q HA 0.190 4.531 4.340 0.001 0.000 0.202 207 Q C 1.090 177.038 176.000 -0.086 0.000 0.896 207 Q CA 0.038 55.764 55.803 -0.127 0.000 0.942 207 Q CB 0.454 29.053 28.738 -0.232 0.000 1.083 207 Q HN 0.614 nan 8.270 nan 0.000 0.510 208 G N 0.616 109.378 108.800 -0.062 0.000 2.510 208 G HA2 0.464 4.424 3.960 0.001 0.000 0.280 208 G HA3 0.464 4.424 3.960 0.001 0.000 0.280 208 G C -0.702 174.166 174.900 -0.053 0.000 1.386 208 G CA -0.406 44.663 45.100 -0.053 0.000 1.047 208 G HN 0.231 nan 8.290 nan 0.000 0.527 209 A N -0.430 122.360 122.820 -0.050 0.000 2.376 209 A HA 0.362 4.683 4.320 0.001 0.000 0.298 209 A C 1.422 178.954 177.584 -0.087 0.000 1.271 209 A CA -0.240 51.762 52.037 -0.058 0.000 0.926 209 A CB 0.374 19.350 19.000 -0.040 0.000 1.141 209 A HN 0.525 nan 8.150 nan 0.000 0.539 210 Q N 2.172 121.906 119.800 -0.111 0.000 1.993 210 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 210 Q C 1.236 177.093 176.000 -0.239 0.000 0.984 210 Q CA 1.835 57.553 55.803 -0.141 0.000 0.837 210 Q CB -0.295 28.367 28.738 -0.127 0.000 0.902 210 Q HN 0.848 nan 8.270 nan 0.000 0.423 211 N N 0.919 119.403 118.700 -0.360 0.000 2.166 211 N HA -0.098 4.642 4.740 0.001 0.000 0.186 211 N C 1.656 176.874 175.510 -0.487 0.000 1.019 211 N CA 1.331 53.938 53.050 -0.738 0.000 0.856 211 N CB -0.422 37.388 38.487 -1.128 0.000 0.993 211 N HN 0.274 nan 8.380 nan 0.000 0.426 212 A N 1.158 123.871 122.820 -0.178 0.000 1.883 212 A HA -0.122 4.198 4.320 0.001 0.000 0.217 212 A C 2.329 179.921 177.584 0.014 0.000 1.186 212 A CA 1.145 53.191 52.037 0.015 0.000 0.624 212 A CB -0.773 18.236 19.000 0.016 0.000 0.822 212 A HN 0.227 nan 8.150 nan 0.000 0.444 213 I N -1.052 119.489 120.570 -0.048 0.000 2.142 213 I HA -0.267 3.903 4.170 0.001 0.000 0.240 213 I C 2.837 178.939 176.117 -0.024 0.000 1.078 213 I CA 1.516 62.796 61.300 -0.032 0.000 1.343 213 I CB -0.323 37.650 38.000 -0.046 0.000 1.046 213 I HN 0.282 nan 8.210 nan 0.000 0.405 214 R N -0.320 120.128 120.500 -0.087 0.000 2.081 214 R HA -0.185 4.155 4.340 0.001 0.000 0.235 214 R C 2.128 178.470 176.300 0.070 0.000 1.131 214 R CA 1.518 57.577 56.100 -0.068 0.000 0.960 214 R CB -0.343 29.846 30.300 -0.184 0.000 0.856 214 R HN 0.386 nan 8.270 nan 0.000 0.436 215 W N 0.768 122.059 121.300 -0.014 0.000 2.467 215 W HA -0.012 4.648 4.660 0.000 0.000 0.275 215 W C 2.122 178.622 176.519 -0.031 0.000 1.239 215 W CA 0.691 58.024 57.345 -0.019 0.000 1.266 215 W CB -1.015 28.443 29.460 -0.003 0.000 1.112 215 W HN 0.090 nan 8.180 nan 0.000 0.576 216 T N 1.107 115.772 114.554 0.185 0.000 2.674 216 T HA -0.223 4.127 4.350 0.001 0.000 0.265 216 T C 1.819 176.538 174.700 0.032 0.000 1.039 216 T CA 2.468 64.620 62.100 0.086 0.000 1.150 216 T CB -0.200 68.699 68.868 0.052 0.000 0.864 216 T HN 0.261 nan 8.240 nan 0.000 0.427 217 K N 1.501 121.911 120.400 0.017 0.000 2.097 217 K HA -0.035 4.286 4.320 0.001 0.000 0.205 217 K C 2.387 178.964 176.600 -0.037 0.000 1.050 217 K CA 1.100 57.373 56.287 -0.023 0.000 0.938 217 K CB -0.195 32.290 32.500 -0.025 0.000 0.718 217 K HN 0.148 nan 8.250 nan 0.000 0.442 218 R N 1.227 121.724 120.500 -0.004 0.000 2.083 218 R HA -0.107 4.233 4.340 0.001 0.000 0.237 218 R C 2.023 178.163 176.300 -0.267 0.000 1.137 218 R CA 2.081 58.142 56.100 -0.065 0.000 0.951 218 R CB -0.285 30.044 30.300 0.047 0.000 0.851 218 R HN 0.259 nan 8.270 nan 0.000 0.434 219 S N 1.007 116.596 115.700 -0.186 0.000 2.356 219 S HA -0.117 4.353 4.470 0.001 0.000 0.223 219 S C 1.912 176.468 174.600 -0.073 0.000 1.032 219 S CA 1.363 59.431 58.200 -0.220 0.000 1.005 219 S CB -0.236 62.971 63.200 0.011 0.000 0.867 219 S HN 0.286 nan 8.310 nan 0.000 0.449 220 L N 1.677 122.889 121.223 -0.018 0.000 2.079 220 L HA -0.138 4.202 4.340 0.001 0.000 0.210 220 L C 1.996 178.870 176.870 0.007 0.000 1.081 220 L CA 0.907 55.751 54.840 0.007 0.000 0.752 220 L CB -0.686 41.291 42.059 -0.137 0.000 0.896 220 L HN 0.237 nan 8.230 nan 0.000 0.433 221 N N -0.596 118.054 118.700 -0.083 0.000 2.443 221 N HA -0.151 4.589 4.740 0.001 0.000 0.184 221 N C 1.599 177.181 175.510 0.120 0.000 1.037 221 N CA 0.851 53.880 53.050 -0.035 0.000 0.896 221 N CB -0.352 38.130 38.487 -0.009 0.000 0.959 221 N HN 0.510 nan 8.380 nan 0.000 0.442 222 H N -1.774 117.387 119.070 0.151 0.000 2.426 222 H HA -0.147 4.409 4.556 0.000 0.000 0.298 222 H C 1.250 176.663 175.328 0.142 0.000 1.107 222 H CA 1.211 57.323 56.048 0.107 0.000 1.298 222 H CB -0.012 29.767 29.762 0.029 0.000 1.377 222 H HN 0.319 nan 8.280 nan 0.000 0.519 223 W N -0.021 121.362 121.300 0.139 0.000 2.358 223 W HA -0.205 4.455 4.660 0.001 0.000 0.303 223 W C 1.905 178.646 176.519 0.370 0.000 1.208 223 W CA 0.872 58.326 57.345 0.182 0.000 1.274 223 W CB -0.769 28.727 29.460 0.061 0.000 1.138 223 W HN 0.227 nan 8.180 nan 0.000 0.515 224 Y N 0.143 120.692 120.300 0.415 0.000 2.200 224 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 224 Y C 2.369 178.422 175.900 0.255 0.000 1.137 224 Y CA 0.922 59.210 58.100 0.313 0.000 1.163 224 Y CB -1.322 37.239 38.460 0.169 0.000 0.988 224 Y HN -0.032 nan 8.280 nan 0.000 0.518 225 R N -0.976 119.738 120.500 0.357 0.000 2.105 225 R HA -0.182 4.158 4.340 0.001 0.000 0.239 225 R C 2.000 178.365 176.300 0.108 0.000 1.135 225 R CA 1.470 57.698 56.100 0.212 0.000 0.967 225 R CB -0.268 30.150 30.300 0.197 0.000 0.861 225 R HN 0.216 nan 8.270 nan 0.000 0.442 226 M N -0.560 119.062 119.600 0.037 0.000 2.374 226 M HA -0.075 4.405 4.480 0.001 0.000 0.264 226 M C 0.848 176.844 176.300 -0.506 0.000 1.067 226 M CA 1.340 56.486 55.300 -0.256 0.000 1.103 226 M CB -0.264 32.101 32.600 -0.391 0.000 1.402 226 M HN 0.041 nan 8.290 nan 0.000 0.444 227 F N -0.883 119.153 119.950 0.144 0.000 2.639 227 F HA 0.308 4.836 4.527 0.001 0.000 0.300 227 F C 2.042 177.940 175.800 0.162 0.000 1.109 227 F CA -0.302 57.783 58.000 0.143 0.000 1.335 227 F CB -0.977 38.122 39.000 0.165 0.000 1.014 227 F HN 0.129 nan 8.300 nan 0.000 0.537 228 G N 1.595 110.525 108.800 0.215 0.000 2.446 228 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 228 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 228 G C -0.595 174.435 174.900 0.217 0.000 1.168 228 G CA 0.824 46.072 45.100 0.248 0.000 0.771 228 G HN 0.217 nan 8.290 nan 0.000 0.551 229 P HA -0.005 nan 4.420 nan 0.000 0.217 229 P C 2.058 179.403 177.300 0.075 0.000 1.150 229 P CA 1.462 64.600 63.100 0.063 0.000 0.832 229 P CB -0.146 31.565 31.700 0.019 0.000 0.787 230 T N -0.593 114.048 114.554 0.145 0.000 2.708 230 T HA -0.177 4.173 4.350 0.001 0.000 0.266 230 T C 1.435 176.223 174.700 0.147 0.000 1.037 230 T CA 1.155 63.354 62.100 0.166 0.000 1.146 230 T CB -1.013 68.033 68.868 0.297 0.000 0.865 230 T HN 0.039 nan 8.240 nan 0.000 0.435 231 F N 2.280 122.278 119.950 0.079 0.000 2.095 231 F HA -0.109 4.418 4.527 0.000 0.000 0.298 231 F C 2.181 177.995 175.800 0.023 0.000 1.104 231 F CA 1.475 59.497 58.000 0.036 0.000 1.232 231 F CB -0.525 38.502 39.000 0.045 0.000 0.987 231 F HN 0.203 nan 8.300 nan 0.000 0.475 232 E N -0.450 119.526 120.200 -0.374 0.000 2.110 232 E HA -0.171 4.180 4.350 0.001 0.000 0.193 232 E C 2.090 178.515 176.600 -0.291 0.000 0.988 232 E CA 1.784 57.904 56.400 -0.467 0.000 0.804 232 E CB -0.367 29.212 29.700 -0.202 0.000 0.745 232 E HN 0.450 nan 8.360 nan 0.000 0.458 233 T N 0.818 115.281 114.554 -0.151 0.000 2.746 233 T HA -0.207 4.143 4.350 0.001 0.000 0.267 233 T C 2.226 176.860 174.700 -0.109 0.000 1.039 233 T CA 1.579 63.621 62.100 -0.096 0.000 1.142 233 T CB -0.396 68.448 68.868 -0.041 0.000 0.866 233 T HN 0.267 nan 8.240 nan 0.000 0.444 234 S N 1.953 117.579 115.700 -0.124 0.000 2.370 234 S HA -0.102 4.369 4.470 0.001 0.000 0.226 234 S C 2.067 176.592 174.600 -0.125 0.000 1.033 234 S CA 1.070 59.203 58.200 -0.112 0.000 1.011 234 S CB -0.776 62.378 63.200 -0.078 0.000 0.852 234 S HN 0.292 nan 8.310 nan 0.000 0.457 235 L N 2.507 123.589 121.223 -0.234 0.000 2.017 235 L HA 0.196 4.536 4.340 0.001 0.000 0.208 235 L C 2.561 179.448 176.870 0.029 0.000 1.073 235 L CA 2.043 56.796 54.840 -0.144 0.000 0.745 235 L CB -1.381 40.409 42.059 -0.447 0.000 0.894 235 L HN 0.407 nan 8.230 nan 0.000 0.432 236 G N -0.524 108.239 108.800 -0.061 0.000 2.422 236 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 236 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 236 G C 1.590 176.525 174.900 0.059 0.000 1.146 236 G CA 1.132 46.239 45.100 0.011 0.000 0.769 236 G HN 0.435 nan 8.290 nan 0.000 0.547 237 L N 0.047 121.273 121.223 0.004 0.000 2.056 237 L HA -0.018 4.322 4.340 0.001 0.000 0.207 237 L C 2.735 179.588 176.870 -0.029 0.000 1.078 237 L CA 1.444 56.273 54.840 -0.019 0.000 0.749 237 L CB -0.421 41.607 42.059 -0.052 0.000 0.901 237 L HN 0.367 nan 8.230 nan 0.000 0.433 238 E N 0.480 120.671 120.200 -0.014 0.000 2.049 238 E HA -0.265 4.086 4.350 0.001 0.000 0.198 238 E C 2.142 178.693 176.600 -0.083 0.000 1.007 238 E CA 1.760 58.111 56.400 -0.082 0.000 0.809 238 E CB -0.138 29.552 29.700 -0.017 0.000 0.749 238 E HN 0.354 nan 8.360 nan 0.000 0.450 239 F N 0.605 120.595 119.950 0.067 0.000 2.325 239 F HA -0.027 4.501 4.527 0.001 0.000 0.299 239 F C 2.131 177.997 175.800 0.110 0.000 1.090 239 F CA 0.684 58.798 58.000 0.190 0.000 1.392 239 F CB -0.106 38.958 39.000 0.106 0.000 1.053 239 F HN 0.057 nan 8.300 nan 0.000 0.521 240 L N -0.742 120.569 121.223 0.146 0.000 2.191 240 L HA -0.137 4.203 4.340 0.001 0.000 0.212 240 L C 2.647 179.513 176.870 -0.007 0.000 1.103 240 L CA 1.228 56.108 54.840 0.068 0.000 0.769 240 L CB -1.155 40.926 42.059 0.037 0.000 0.908 240 L HN 0.221 nan 8.230 nan 0.000 0.438 241 G N -0.908 107.826 108.800 -0.110 0.000 2.471 241 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 241 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 241 G C 1.239 175.976 174.900 -0.271 0.000 1.125 241 G CA 0.109 45.072 45.100 -0.228 0.000 0.775 241 G HN 0.233 nan 8.290 nan 0.000 0.548 242 F N 1.433 121.308 119.950 -0.124 0.000 2.604 242 F HA 0.053 4.580 4.527 0.001 0.000 0.298 242 F C 2.829 178.596 175.800 -0.055 0.000 1.131 242 F CA 1.380 59.302 58.000 -0.129 0.000 1.457 242 F CB 0.016 38.880 39.000 -0.226 0.000 1.095 242 F HN 0.188 nan 8.300 nan 0.000 0.574 243 T N -3.095 111.521 114.554 0.103 0.000 3.086 243 T HA 0.349 4.699 4.350 0.001 0.000 0.250 243 T C 1.087 175.813 174.700 0.043 0.000 1.074 243 T CA 0.249 62.400 62.100 0.085 0.000 0.988 243 T CB -0.385 68.543 68.868 0.099 0.000 0.988 243 T HN 0.093 nan 8.240 nan 0.000 0.530 244 G N 1.914 110.717 108.800 0.005 0.000 2.511 244 G HA2 0.543 4.504 3.960 0.001 0.000 0.316 244 G HA3 0.543 4.504 3.960 0.001 0.000 0.316 244 G C -1.461 173.441 174.900 0.003 0.000 1.210 244 G CA -1.542 43.551 45.100 -0.011 0.000 0.969 244 G HN 0.041 nan 8.290 nan 0.000 0.492 245 P HA 0.016 nan 4.420 nan 0.000 0.221 245 P C 0.613 177.952 177.300 0.065 0.000 1.155 245 P CA 0.694 63.816 63.100 0.036 0.000 0.812 245 P CB 0.448 32.169 31.700 0.035 0.000 0.801 246 D N 0.186 120.611 120.400 0.041 0.000 2.117 246 D HA -0.116 4.524 4.640 0.001 0.000 0.197 246 D C 2.029 178.445 176.300 0.193 0.000 0.987 246 D CA 0.793 54.868 54.000 0.125 0.000 0.829 246 D CB -0.965 39.751 40.800 -0.139 0.000 0.961 246 D HN -0.022 nan 8.370 nan 0.000 0.460 247 V N 1.071 121.015 119.914 0.049 0.000 2.594 247 V HA -0.229 3.892 4.120 0.001 0.000 0.253 247 V C 2.108 178.274 176.094 0.120 0.000 1.069 247 V CA 1.555 63.887 62.300 0.054 0.000 1.082 247 V CB -0.178 31.603 31.823 -0.070 0.000 0.680 247 V HN 0.179 nan 8.190 nan 0.000 0.469 248 Q N -0.196 119.669 119.800 0.109 0.000 2.050 248 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 248 Q C 2.190 178.250 176.000 0.099 0.000 0.980 248 Q CA 1.979 57.843 55.803 0.102 0.000 0.840 248 Q CB -0.286 28.501 28.738 0.082 0.000 0.898 248 Q HN 0.747 nan 8.270 nan 0.000 0.424 249 E N 0.817 121.078 120.200 0.102 0.000 2.106 249 E HA -0.110 4.240 4.350 0.001 0.000 0.192 249 E C 1.981 178.581 176.600 -0.001 0.000 0.984 249 E CA 1.532 57.948 56.400 0.028 0.000 0.806 249 E CB -0.652 29.041 29.700 -0.012 0.000 0.750 249 E HN 0.339 nan 8.360 nan 0.000 0.458 250 G N 0.798 109.689 108.800 0.151 0.000 2.418 250 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 250 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 250 G C 1.476 176.461 174.900 0.142 0.000 1.158 250 G CA 0.984 46.188 45.100 0.174 0.000 0.771 250 G HN 0.354 nan 8.290 nan 0.000 0.545 251 L N 1.400 122.717 121.223 0.156 0.000 2.056 251 L HA 0.225 4.565 4.340 0.001 0.000 0.207 251 L C 3.082 180.055 176.870 0.172 0.000 1.078 251 L CA 1.968 56.926 54.840 0.195 0.000 0.749 251 L CB -1.011 41.159 42.059 0.186 0.000 0.901 251 L HN 0.249 nan 8.230 nan 0.000 0.433 252 A N -0.318 122.570 122.820 0.114 0.000 1.865 252 A HA -0.189 4.132 4.320 0.001 0.000 0.217 252 A C 2.463 180.071 177.584 0.040 0.000 1.191 252 A CA 2.296 54.373 52.037 0.067 0.000 0.623 252 A CB -1.322 17.698 19.000 0.035 0.000 0.826 252 A HN 0.560 nan 8.150 nan 0.000 0.444 253 A N -1.364 121.468 122.820 0.019 0.000 1.940 253 A HA -0.228 4.093 4.320 0.001 0.000 0.219 253 A C 2.094 179.723 177.584 0.075 0.000 1.176 253 A CA 1.875 53.911 52.037 -0.001 0.000 0.631 253 A CB -1.033 17.916 19.000 -0.085 0.000 0.814 253 A HN 0.835 nan 8.150 nan 0.000 0.446 254 H N -0.671 118.405 119.070 0.010 0.000 2.293 254 H HA -0.194 4.363 4.556 0.001 0.000 0.300 254 H C 2.554 177.900 175.328 0.030 0.000 1.082 254 H CA 2.068 58.133 56.048 0.029 0.000 1.308 254 H CB 0.084 29.879 29.762 0.055 0.000 1.375 254 H HN 0.469 nan 8.280 nan 0.000 0.495 255 R N 1.030 121.467 120.500 -0.105 0.000 2.120 255 R HA -0.086 4.254 4.340 0.001 0.000 0.234 255 R C 2.002 178.238 176.300 -0.108 0.000 1.123 255 R CA 1.814 57.804 56.100 -0.182 0.000 0.975 255 R CB -1.043 29.200 30.300 -0.095 0.000 0.866 255 R HN 0.627 nan 8.270 nan 0.000 0.446 256 Q N -0.335 119.436 119.800 -0.049 0.000 2.212 256 Q HA 0.228 4.568 4.340 0.001 0.000 0.213 256 Q C 0.532 176.518 176.000 -0.023 0.000 0.874 256 Q CA 0.348 56.128 55.803 -0.038 0.000 0.965 256 Q CB 0.503 29.223 28.738 -0.029 0.000 1.074 256 Q HN 0.654 nan 8.270 nan 0.000 0.473 257 K N 1.362 121.754 120.400 -0.012 0.000 3.264 257 K HA -0.264 4.056 4.320 0.001 0.000 0.267 257 K C -0.292 176.310 176.600 0.003 0.000 0.886 257 K CA 1.784 58.077 56.287 0.009 0.000 0.665 257 K CB -2.351 30.150 32.500 0.002 0.000 1.447 257 K HN 0.644 nan 8.250 nan 0.000 0.464 258 R N -1.973 118.525 120.500 -0.003 0.000 2.803 258 R HA 0.825 5.165 4.340 0.001 0.000 0.276 258 R C -1.928 174.356 176.300 -0.027 0.000 0.978 258 R CA -1.052 55.037 56.100 -0.017 0.000 0.939 258 R CB 0.881 31.163 30.300 -0.030 0.000 1.179 258 R HN 0.189 nan 8.270 nan 0.000 0.472 259 P HA 0.222 nan 4.420 nan 0.000 0.265 259 P C -0.090 177.138 177.300 -0.121 0.000 1.193 259 P CA 0.247 63.314 63.100 -0.055 0.000 0.765 259 P CB 0.563 32.239 31.700 -0.041 0.000 0.823 260 A N 2.957 125.657 122.820 -0.200 0.000 2.498 260 A HA 0.566 4.886 4.320 0.001 0.000 0.239 260 A C 1.005 178.322 177.584 -0.445 0.000 1.068 260 A CA 0.660 52.432 52.037 -0.441 0.000 0.766 260 A CB -0.003 18.507 19.000 -0.818 0.000 1.003 260 A HN 1.004 nan 8.150 nan 0.000 0.497 261 R N 2.451 122.693 120.500 -0.430 0.000 2.587 261 R HA 0.562 4.902 4.340 0.001 0.000 0.283 261 R C -0.672 175.498 176.300 -0.216 0.000 1.472 261 R CA -0.499 55.458 56.100 -0.239 0.000 1.578 261 R CB -0.448 29.779 30.300 -0.122 0.000 1.130 261 R HN 0.617 nan 8.270 nan 0.000 0.602 262 F N 0.000 119.944 119.950 -0.010 0.000 2.286 262 F HA 0.000 4.527 4.527 0.001 0.000 0.279 262 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 262 F CB 0.000 38.986 39.000 -0.023 0.000 1.145 262 F HN 0.000 nan 8.300 nan 0.000 0.574