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 1mck_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.326 177.300 0.043 0.000 1.155 1 P CA 0.000 63.117 63.100 0.029 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 S N -0.096 115.629 115.700 0.041 0.000 3.456 2 S HA 0.400 4.870 4.470 0.000 0.000 0.229 2 S C 0.905 175.532 174.600 0.045 0.000 1.416 2 S CA 0.268 58.498 58.200 0.050 0.000 1.197 2 S CB -0.702 62.525 63.200 0.045 0.000 1.201 2 S HN 0.689 nan 8.310 nan 0.000 0.479 3 A N 1.331 124.175 122.820 0.040 0.000 2.460 3 A HA 0.484 4.804 4.320 0.000 0.000 0.258 3 A C 0.291 177.892 177.584 0.028 0.000 1.300 3 A CA -0.167 51.888 52.037 0.030 0.000 0.913 3 A CB 0.036 19.048 19.000 0.020 0.000 1.031 3 A HN 0.571 nan 8.150 nan 0.000 0.512 4 L N 1.021 122.266 121.223 0.035 0.000 2.485 4 L HA 0.269 4.609 4.340 0.000 0.000 0.260 4 L C -0.770 176.127 176.870 0.045 0.000 0.998 4 L CA -0.441 54.417 54.840 0.029 0.000 0.883 4 L CB 1.628 43.692 42.059 0.008 0.000 1.196 4 L HN -0.016 nan 8.230 nan 0.000 0.443 5 T N 2.243 116.823 114.554 0.044 0.000 2.799 5 T HA 0.220 4.570 4.350 0.000 0.000 0.296 5 T C -0.010 174.727 174.700 0.061 0.000 0.947 5 T CA 0.077 62.206 62.100 0.049 0.000 1.141 5 T CB 0.820 69.713 68.868 0.042 0.000 0.891 5 T HN 0.443 nan 8.240 nan 0.000 0.533 6 Q N 2.959 122.799 119.800 0.066 0.000 2.365 6 Q HA 0.340 4.681 4.340 0.000 0.000 0.269 6 Q C -2.477 173.554 176.000 0.052 0.000 1.061 6 Q CA -2.351 53.502 55.803 0.083 0.000 0.816 6 Q CB 2.047 30.844 28.738 0.100 0.000 1.325 6 Q HN 0.360 nan 8.270 nan 0.000 0.446 7 P HA -0.069 nan 4.420 nan 0.000 0.267 7 P C -2.003 175.294 177.300 -0.005 0.000 1.201 7 P CA -0.670 62.435 63.100 0.009 0.000 0.775 7 P CB 0.253 31.950 31.700 -0.006 0.000 0.854 8 P HA -0.077 nan 4.420 nan 0.000 0.215 8 P C -0.150 177.120 177.300 -0.051 0.000 1.157 8 P CA 1.430 64.516 63.100 -0.022 0.000 0.859 8 P CB 0.131 31.829 31.700 -0.003 0.000 0.786 9 S N -1.843 113.793 115.700 -0.107 0.000 2.546 9 S HA 0.760 5.230 4.470 0.000 0.000 0.272 9 S C -1.026 173.484 174.600 -0.150 0.000 1.140 9 S CA -0.832 57.289 58.200 -0.131 0.000 0.920 9 S CB 2.190 65.294 63.200 -0.161 0.000 1.083 9 S HN 0.262 nan 8.310 nan 0.000 0.476 10 A N 1.684 124.436 122.820 -0.112 0.000 2.413 10 A HA 1.005 5.325 4.320 0.000 0.000 0.307 10 A C -0.229 177.301 177.584 -0.089 0.000 1.087 10 A CA -0.633 51.339 52.037 -0.108 0.000 0.750 10 A CB 1.606 20.536 19.000 -0.117 0.000 1.296 10 A HN 2.070 nan 8.150 nan 0.000 0.423 11 S N -0.246 115.411 115.700 -0.072 0.000 2.537 11 S HA 0.873 5.343 4.470 0.000 0.000 0.271 11 S C -0.413 174.175 174.600 -0.020 0.000 1.148 11 S CA -0.111 58.067 58.200 -0.037 0.000 0.868 11 S CB 1.221 64.407 63.200 -0.022 0.000 1.115 11 S HN 2.276 nan 8.310 nan 0.000 0.461 12 G N 0.682 109.480 108.800 -0.003 0.000 2.649 12 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 12 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 12 G C -1.022 173.891 174.900 0.021 0.000 1.426 12 G CA -0.703 44.397 45.100 -0.000 0.000 0.794 12 G HN 0.930 nan 8.290 nan 0.000 0.483 13 S N -0.463 115.247 115.700 0.017 0.000 2.707 13 S HA 0.540 5.010 4.470 0.000 0.000 0.276 13 S C 0.009 174.612 174.600 0.006 0.000 1.179 13 S CA -0.746 57.468 58.200 0.022 0.000 0.992 13 S CB 0.954 64.167 63.200 0.021 0.000 1.030 13 S HN 0.437 nan 8.310 nan 0.000 0.554 14 L N 2.276 123.505 121.223 0.010 0.000 2.562 14 L HA 0.290 4.630 4.340 0.000 0.000 0.271 14 L C 1.515 178.378 176.870 -0.012 0.000 1.167 14 L CA 1.384 56.224 54.840 0.000 0.000 0.917 14 L CB -0.865 41.199 42.059 0.008 0.000 1.187 14 L HN 1.155 nan 8.230 nan 0.000 0.482 15 G N 3.032 111.815 108.800 -0.028 0.000 2.231 15 G HA2 -0.183 3.777 3.960 0.000 0.000 0.206 15 G HA3 -0.183 3.777 3.960 0.000 0.000 0.206 15 G C 0.365 175.237 174.900 -0.048 0.000 0.996 15 G CA -0.453 44.626 45.100 -0.036 0.000 0.645 15 G HN 0.509 nan 8.290 nan 0.000 0.498 16 Q N 0.900 120.670 119.800 -0.050 0.000 2.235 16 Q HA 0.588 4.928 4.340 0.000 0.000 0.250 16 Q C -0.066 175.880 176.000 -0.091 0.000 0.909 16 Q CA -0.174 55.593 55.803 -0.059 0.000 0.910 16 Q CB 1.354 30.066 28.738 -0.043 0.000 1.223 16 Q HN 0.184 nan 8.270 nan 0.000 0.432 17 S N 1.676 117.319 115.700 -0.094 0.000 3.065 17 S HA 0.110 4.580 4.470 0.000 0.000 0.311 17 S C -0.214 174.304 174.600 -0.135 0.000 1.204 17 S CA -0.458 57.670 58.200 -0.121 0.000 1.040 17 S CB -0.276 62.864 63.200 -0.101 0.000 1.436 17 S HN 0.318 nan 8.310 nan 0.000 0.532 18 V N 4.235 124.047 119.914 -0.171 0.000 2.372 18 V HA 0.148 4.268 4.120 0.000 0.000 0.261 18 V C 0.698 176.654 176.094 -0.229 0.000 1.055 18 V CA -0.328 61.862 62.300 -0.183 0.000 0.930 18 V CB 0.140 31.848 31.823 -0.191 0.000 1.031 18 V HN 0.643 nan 8.190 nan 0.000 0.479 19 T N 7.026 121.470 114.554 -0.184 0.000 2.882 19 T HA 0.711 5.061 4.350 0.000 0.000 0.287 19 T C -0.151 174.438 174.700 -0.184 0.000 0.992 19 T CA -0.096 61.889 62.100 -0.191 0.000 1.076 19 T CB 0.997 69.789 68.868 -0.127 0.000 0.961 19 T HN 0.417 nan 8.240 nan 0.000 0.490 20 I N 2.245 122.676 120.570 -0.232 0.000 2.619 20 I HA 0.427 4.597 4.170 0.000 0.000 0.292 20 I C -0.107 176.032 176.117 0.035 0.000 1.100 20 I CA -0.892 60.316 61.300 -0.154 0.000 1.043 20 I CB 2.384 40.216 38.000 -0.281 0.000 1.239 20 I HN 0.669 nan 8.210 nan 0.000 0.420 21 S N 3.226 119.051 115.700 0.209 0.000 2.566 21 S HA 0.655 5.125 4.470 0.000 0.000 0.298 21 S C -0.925 173.884 174.600 0.348 0.000 1.083 21 S CA -0.769 57.609 58.200 0.298 0.000 0.978 21 S CB 2.094 65.380 63.200 0.142 0.000 1.073 21 S HN 0.740 nan 8.310 nan 0.000 0.491 22 c N 3.189 121.955 118.600 0.276 0.000 2.547 22 c HA 0.678 5.249 4.570 0.000 0.000 0.327 22 c C -0.370 173.766 174.090 0.077 0.000 1.076 22 c CA -0.171 56.211 56.329 0.088 0.000 1.390 22 c CB -0.577 41.850 42.510 -0.139 0.000 1.918 22 c HN 0.962 nan 8.230 nan 0.000 0.438 23 T N 4.040 118.633 114.554 0.066 0.000 2.749 23 T HA 0.607 4.957 4.350 0.000 0.000 0.287 23 T C 0.422 175.145 174.700 0.038 0.000 0.970 23 T CA -0.198 61.934 62.100 0.054 0.000 0.980 23 T CB 1.473 70.372 68.868 0.051 0.000 0.924 23 T HN 0.946 nan 8.240 nan 0.000 0.456 24 G N 2.044 110.864 108.800 0.034 0.000 2.356 24 G HA2 0.530 4.490 3.960 0.000 0.000 0.322 24 G HA3 0.530 4.490 3.960 0.000 0.000 0.322 24 G C 0.270 175.187 174.900 0.028 0.000 1.125 24 G CA -0.772 44.345 45.100 0.027 0.000 0.885 24 G HN 0.821 nan 8.290 nan 0.000 0.467 25 T N 0.426 114.995 114.554 0.025 0.000 2.919 25 T HA 0.281 4.631 4.350 0.000 0.000 0.302 25 T C 1.630 176.344 174.700 0.024 0.000 1.031 25 T CA 0.503 62.617 62.100 0.024 0.000 1.127 25 T CB 0.913 69.794 68.868 0.023 0.000 0.952 25 T HN 0.648 nan 8.240 nan 0.000 0.540 26 S N 3.434 119.148 115.700 0.023 0.000 2.443 26 S HA -0.341 4.129 4.470 0.000 0.000 0.501 26 S C 1.848 176.464 174.600 0.025 0.000 1.004 26 S CA 2.071 60.284 58.200 0.022 0.000 3.025 26 S CB -1.914 61.297 63.200 0.019 0.000 2.164 26 S HN 1.071 nan 8.310 nan 0.000 0.526 27 S N 1.877 117.591 115.700 0.024 0.000 4.255 27 S HA -0.275 4.196 4.470 0.000 0.000 0.537 27 S C 0.523 175.146 174.600 0.039 0.000 0.923 27 S CA 1.978 60.195 58.200 0.027 0.000 3.384 27 S CB -0.740 62.472 63.200 0.021 0.000 2.351 27 S HN 0.936 nan 8.310 nan 0.000 0.350 28 D N 1.492 121.925 120.400 0.054 0.000 2.713 28 D HA 0.289 4.929 4.640 0.000 0.000 0.229 28 D C -0.282 176.069 176.300 0.085 0.000 1.136 28 D CA -0.290 53.761 54.000 0.085 0.000 1.010 28 D CB -0.286 40.597 40.800 0.139 0.000 1.084 28 D HN 0.256 nan 8.370 nan 0.000 0.495 29 V N 1.835 121.782 119.914 0.056 0.000 2.521 29 V HA 0.425 4.546 4.120 0.000 0.000 0.286 29 V C 1.491 177.607 176.094 0.037 0.000 1.034 29 V CA 0.851 63.179 62.300 0.045 0.000 1.045 29 V CB 0.077 31.921 31.823 0.034 0.000 0.974 29 V HN 0.837 nan 8.190 nan 0.000 0.480 30 G N 4.493 113.313 108.800 0.034 0.000 2.341 30 G HA2 -0.193 3.767 3.960 0.000 0.000 0.292 30 G HA3 -0.193 3.767 3.960 0.000 0.000 0.292 30 G C 0.733 175.638 174.900 0.008 0.000 1.021 30 G CA 0.624 45.734 45.100 0.016 0.000 0.905 30 G HN 1.778 nan 8.290 nan 0.000 0.508 31 G N -1.981 106.839 108.800 0.034 0.000 2.535 31 G HA2 0.379 4.339 3.960 0.000 0.000 0.191 31 G HA3 0.379 4.339 3.960 0.000 0.000 0.191 31 G C -0.023 174.936 174.900 0.098 0.000 1.242 31 G CA -0.036 45.096 45.100 0.054 0.000 0.797 31 G HN 0.382 nan 8.290 nan 0.000 0.863 32 Y N 1.345 121.639 120.300 -0.009 0.000 2.646 32 Y HA 0.442 4.992 4.550 0.000 0.000 0.334 32 Y C -0.079 175.845 175.900 0.040 0.000 1.004 32 Y CA -1.506 56.592 58.100 -0.004 0.000 1.301 32 Y CB 1.316 39.774 38.460 -0.002 0.000 1.093 32 Y HN 0.090 nan 8.280 nan 0.000 0.530 33 N N 2.734 121.397 118.700 -0.061 0.000 3.052 33 N HA 0.084 4.824 4.740 0.000 0.000 0.302 33 N C -1.402 174.150 175.510 0.070 0.000 1.332 33 N CA 0.233 53.283 53.050 0.001 0.000 1.129 33 N CB -0.192 38.268 38.487 -0.044 0.000 1.436 33 N HN 0.541 nan 8.380 nan 0.000 0.536 34 Y N -0.175 120.097 120.300 -0.048 0.000 2.720 34 Y HA 0.250 4.800 4.550 0.000 0.000 0.279 34 Y C -1.339 174.600 175.900 0.064 0.000 1.013 34 Y CA -0.650 57.446 58.100 -0.007 0.000 1.170 34 Y CB 0.243 38.660 38.460 -0.072 0.000 1.150 34 Y HN -0.162 nan 8.280 nan 0.000 0.596 35 V N 1.204 121.158 119.914 0.066 0.000 2.630 35 V HA 0.701 4.821 4.120 0.000 0.000 0.305 35 V C -0.152 175.856 176.094 -0.144 0.000 1.046 35 V CA -0.600 61.669 62.300 -0.052 0.000 0.934 35 V CB 1.938 33.702 31.823 -0.099 0.000 1.003 35 V HN 0.444 nan 8.190 nan 0.000 0.451 36 S N 1.706 117.267 115.700 -0.232 0.000 2.614 36 S HA 0.500 4.970 4.470 0.000 0.000 0.288 36 S C -1.405 173.038 174.600 -0.262 0.000 1.137 36 S CA -0.616 57.437 58.200 -0.244 0.000 0.992 36 S CB 0.995 63.995 63.200 -0.334 0.000 1.026 36 S HN 0.623 nan 8.310 nan 0.000 0.486 37 W N 2.977 124.272 121.300 -0.008 0.000 2.351 37 W HA 0.576 5.236 4.660 0.000 0.000 0.311 37 W C -0.892 175.698 176.519 0.118 0.000 1.168 37 W CA -0.343 57.099 57.345 0.162 0.000 1.200 37 W CB 0.584 30.144 29.460 0.167 0.000 1.221 37 W HN 0.543 nan 8.180 nan 0.000 0.519 38 Y N 1.292 121.830 120.300 0.396 0.000 2.442 38 Y HA 0.349 4.899 4.550 0.000 0.000 0.344 38 Y C 0.307 176.301 175.900 0.158 0.000 0.976 38 Y CA -2.095 56.154 58.100 0.248 0.000 1.040 38 Y CB 0.821 39.420 38.460 0.232 0.000 1.228 38 Y HN 0.339 nan 8.280 nan 0.000 0.451 39 Q N 1.828 121.690 119.800 0.104 0.000 2.318 39 Q HA 0.508 4.848 4.340 0.000 0.000 0.222 39 Q C -0.999 174.945 176.000 -0.092 0.000 1.003 39 Q CA -0.671 54.962 55.803 -0.283 0.000 0.936 39 Q CB 1.205 29.664 28.738 -0.465 0.000 1.204 39 Q HN 0.694 nan 8.270 nan 0.000 0.524 40 Q N 0.657 120.322 119.800 -0.225 0.000 2.313 40 Q HA 0.270 4.610 4.340 0.000 0.000 0.255 40 Q C -1.350 174.502 176.000 -0.247 0.000 0.944 40 Q CA -0.403 55.331 55.803 -0.116 0.000 0.881 40 Q CB 1.676 30.441 28.738 0.044 0.000 1.375 40 Q HN 0.565 nan 8.270 nan 0.000 0.422 41 H N 0.362 119.423 119.070 -0.014 0.000 2.509 41 H HA 0.448 5.004 4.556 0.000 0.000 0.359 41 H C 0.118 175.454 175.328 0.014 0.000 1.253 41 H CA -0.313 55.736 56.048 0.002 0.000 1.373 41 H CB 1.096 30.864 29.762 0.010 0.000 1.555 41 H HN 0.764 nan 8.280 nan 0.000 0.586 42 A N 0.216 123.132 122.820 0.161 0.000 2.546 42 A HA 0.314 4.634 4.320 0.000 0.000 0.243 42 A C 1.469 179.101 177.584 0.080 0.000 1.063 42 A CA 0.681 52.772 52.037 0.091 0.000 0.757 42 A CB -0.828 18.218 19.000 0.075 0.000 0.991 42 A HN 0.983 nan 8.150 nan 0.000 0.503 43 G N 1.655 110.485 108.800 0.051 0.000 2.196 43 G HA2 -0.280 3.680 3.960 0.000 0.000 0.268 43 G HA3 -0.280 3.680 3.960 0.000 0.000 0.268 43 G C 0.596 175.519 174.900 0.038 0.000 0.975 43 G CA 1.137 46.258 45.100 0.035 0.000 0.648 43 G HN 0.791 nan 8.290 nan 0.000 0.538 44 K N 0.098 120.534 120.400 0.060 0.000 2.842 44 K HA 0.914 5.234 4.320 0.000 0.000 0.310 44 K C 0.585 177.200 176.600 0.025 0.000 0.992 44 K CA 0.229 56.551 56.287 0.058 0.000 1.207 44 K CB 0.095 32.663 32.500 0.114 0.000 1.478 44 K HN 0.976 nan 8.250 nan 0.000 0.601 45 A N 0.334 123.167 122.820 0.023 0.000 2.569 45 A HA 0.578 4.898 4.320 0.000 0.000 0.290 45 A C -2.658 174.929 177.584 0.005 0.000 1.136 45 A CA -1.340 50.692 52.037 -0.008 0.000 0.710 45 A CB 0.941 19.934 19.000 -0.011 0.000 1.303 45 A HN 0.321 nan 8.150 nan 0.000 0.413 46 P HA 0.202 nan 4.420 nan 0.000 0.266 46 P C -0.772 176.624 177.300 0.159 0.000 1.419 46 P CA 0.147 63.283 63.100 0.060 0.000 1.112 46 P CB -0.071 31.620 31.700 -0.015 0.000 1.438 47 K N 3.710 124.163 120.400 0.088 0.000 2.363 47 K HA 0.136 4.456 4.320 0.000 0.000 0.289 47 K C -0.033 176.623 176.600 0.094 0.000 1.063 47 K CA -0.495 55.833 56.287 0.068 0.000 0.967 47 K CB 0.139 32.647 32.500 0.012 0.000 0.987 47 K HN 0.138 nan 8.250 nan 0.000 0.473 48 V N 7.993 127.951 119.914 0.072 0.000 2.450 48 V HA 0.057 4.178 4.120 0.000 0.000 0.281 48 V C 0.733 176.800 176.094 -0.046 0.000 1.019 48 V CA 0.306 62.541 62.300 -0.109 0.000 1.062 48 V CB -0.308 31.322 31.823 -0.323 0.000 0.979 48 V HN 0.864 nan 8.190 nan 0.000 0.477 49 I N 4.943 125.510 120.570 -0.006 0.000 4.018 49 I HA 0.488 4.658 4.170 0.000 0.000 0.337 49 I C -0.152 175.995 176.117 0.050 0.000 1.327 49 I CA 0.097 61.380 61.300 -0.028 0.000 1.100 49 I CB 0.399 38.295 38.000 -0.173 0.000 1.025 49 I HN 0.369 nan 8.210 nan 0.000 0.396 50 I N 1.857 122.489 120.570 0.104 0.000 2.710 50 I HA 0.342 4.512 4.170 0.000 0.000 0.290 50 I C -1.183 174.979 176.117 0.075 0.000 1.318 50 I CA -0.598 60.775 61.300 0.122 0.000 1.045 50 I CB 2.005 40.182 38.000 0.296 0.000 1.307 50 I HN 0.156 nan 8.210 nan 0.000 0.424 51 Y N 2.173 122.417 120.300 -0.094 0.000 2.602 51 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 51 Y C 0.217 176.004 175.900 -0.188 0.000 1.029 51 Y CA -1.402 56.576 58.100 -0.203 0.000 1.080 51 Y CB 0.813 39.126 38.460 -0.244 0.000 1.284 51 Y HN 0.648 nan 8.280 nan 0.000 0.485 52 E N 1.632 121.690 120.200 -0.238 0.000 2.202 52 E HA -0.246 4.104 4.350 0.000 0.000 0.169 52 E C 0.336 176.823 176.600 -0.189 0.000 1.536 52 E CA 0.855 57.084 56.400 -0.287 0.000 0.664 52 E CB -0.849 28.687 29.700 -0.273 0.000 1.064 52 E HN 0.810 nan 8.360 nan 0.000 0.327 53 V N -0.304 119.558 119.914 -0.087 0.000 0.625 53 V HA -0.531 3.589 4.120 0.000 0.000 0.092 53 V C 1.606 177.712 176.094 0.020 0.000 1.557 53 V CA 2.686 64.987 62.300 0.000 0.000 3.302 53 V CB -0.988 30.836 31.823 0.001 0.000 0.571 53 V HN 0.834 nan 8.190 nan 0.000 0.581 54 N N 0.108 118.771 118.700 -0.062 0.000 2.205 54 N HA 0.114 4.854 4.740 0.000 0.000 0.201 54 N C 0.162 175.579 175.510 -0.156 0.000 1.128 54 N CA 0.244 53.255 53.050 -0.064 0.000 0.867 54 N CB 0.302 38.758 38.487 -0.052 0.000 0.996 54 N HN 0.714 nan 8.380 nan 0.000 0.503 55 K N 1.016 121.218 120.400 -0.330 0.000 2.227 55 K HA 0.283 4.603 4.320 0.000 0.000 0.280 55 K C -0.193 176.114 176.600 -0.489 0.000 1.041 55 K CA -0.429 55.524 56.287 -0.557 0.000 0.905 55 K CB 1.331 33.168 32.500 -1.104 0.000 1.068 55 K HN 0.027 nan 8.250 nan 0.000 0.470 56 R N 4.381 124.744 120.500 -0.229 0.000 2.340 56 R HA 0.216 4.556 4.340 0.000 0.000 0.300 56 R C -2.071 174.298 176.300 0.115 0.000 1.069 56 R CA -1.634 54.442 56.100 -0.039 0.000 0.984 56 R CB 0.637 30.938 30.300 0.002 0.000 1.003 56 R HN 0.487 nan 8.270 nan 0.000 0.459 57 P HA -0.000 nan 4.420 nan 0.000 0.276 57 P C -0.600 176.761 177.300 0.102 0.000 1.261 57 P CA -0.480 62.764 63.100 0.241 0.000 0.800 57 P CB 0.842 32.628 31.700 0.145 0.000 1.066 58 S N 0.118 115.857 115.700 0.065 0.000 2.589 58 S HA 0.303 4.773 4.470 0.000 0.000 0.306 58 S C 1.293 175.908 174.600 0.025 0.000 1.221 58 S CA 0.987 59.211 58.200 0.039 0.000 1.159 58 S CB -2.040 61.172 63.200 0.020 0.000 0.990 58 S HN 0.875 nan 8.310 nan 0.000 0.514 59 G N 3.110 111.927 108.800 0.028 0.000 2.144 59 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 59 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 59 G C -0.008 174.904 174.900 0.019 0.000 0.988 59 G CA -0.147 44.967 45.100 0.024 0.000 0.659 59 G HN 0.926 nan 8.290 nan 0.000 0.522 60 V N 3.288 123.208 119.914 0.010 0.000 2.439 60 V HA 0.337 4.457 4.120 0.000 0.000 0.271 60 V C -0.976 175.157 176.094 0.065 0.000 1.040 60 V CA -1.028 61.261 62.300 -0.019 0.000 1.002 60 V CB 0.838 32.620 31.823 -0.068 0.000 1.000 60 V HN 0.310 nan 8.190 nan 0.000 0.477 61 P HA -0.007 nan 4.420 nan 0.000 0.263 61 P C 0.683 178.134 177.300 0.250 0.000 1.195 61 P CA 0.101 63.318 63.100 0.196 0.000 0.762 61 P CB 0.648 32.497 31.700 0.249 0.000 0.799 62 D N 2.538 123.020 120.400 0.137 0.000 2.347 62 D HA -0.217 4.423 4.640 0.000 0.000 0.208 62 D C 1.747 178.087 176.300 0.067 0.000 0.994 62 D CA 1.142 55.195 54.000 0.089 0.000 0.924 62 D CB 0.186 41.013 40.800 0.046 0.000 0.892 62 D HN 0.446 nan 8.370 nan 0.000 0.471 63 R N -0.643 119.895 120.500 0.062 0.000 2.081 63 R HA -0.107 4.233 4.340 0.000 0.000 0.235 63 R C 0.784 177.005 176.300 -0.132 0.000 1.131 63 R CA 0.606 56.657 56.100 -0.082 0.000 0.960 63 R CB -0.146 30.035 30.300 -0.199 0.000 0.856 63 R HN 0.045 nan 8.270 nan 0.000 0.436 64 F N 1.846 121.775 119.950 -0.035 0.000 2.677 64 F HA 0.053 4.580 4.527 0.000 0.000 0.358 64 F C 0.530 176.278 175.800 -0.087 0.000 1.266 64 F CA -0.216 57.748 58.000 -0.060 0.000 1.262 64 F CB -0.171 38.824 39.000 -0.008 0.000 1.684 64 F HN -0.075 nan 8.300 nan 0.000 0.671 65 S N 0.689 116.384 115.700 -0.007 0.000 2.606 65 S HA 0.693 5.163 4.470 0.000 0.000 0.257 65 S C 0.559 175.109 174.600 -0.084 0.000 1.327 65 S CA -0.342 57.832 58.200 -0.044 0.000 0.984 65 S CB 1.199 64.354 63.200 -0.076 0.000 0.941 65 S HN 0.671 nan 8.310 nan 0.000 0.576 66 G N -0.356 108.403 108.800 -0.069 0.000 2.733 66 G HA2 0.574 4.534 3.960 0.000 0.000 0.297 66 G HA3 0.574 4.534 3.960 0.000 0.000 0.297 66 G C -1.082 173.819 174.900 0.001 0.000 1.452 66 G CA -0.387 44.677 45.100 -0.061 0.000 0.940 66 G HN 1.096 nan 8.290 nan 0.000 0.547 67 S N -0.006 115.725 115.700 0.053 0.000 2.636 67 S HA 0.723 5.193 4.470 0.000 0.000 0.268 67 S C -0.854 173.820 174.600 0.124 0.000 1.159 67 S CA -0.922 57.316 58.200 0.064 0.000 0.815 67 S CB 2.245 65.458 63.200 0.022 0.000 1.130 67 S HN 0.787 nan 8.310 nan 0.000 0.471 68 K N 0.819 121.272 120.400 0.089 0.000 3.350 68 K HA 0.326 4.646 4.320 0.000 0.000 0.181 68 K C 0.601 177.238 176.600 0.061 0.000 1.064 68 K CA 0.009 56.354 56.287 0.097 0.000 0.839 68 K CB -0.144 32.411 32.500 0.092 0.000 0.819 68 K HN 0.632 nan 8.250 nan 0.000 0.523 69 S N 0.012 115.742 115.700 0.051 0.000 2.471 69 S HA -0.220 4.250 4.470 0.000 0.000 0.260 69 S C 0.984 175.602 174.600 0.029 0.000 1.116 69 S CA 1.452 59.671 58.200 0.033 0.000 1.069 69 S CB -0.264 62.953 63.200 0.029 0.000 0.897 69 S HN 0.694 nan 8.310 nan 0.000 0.471 70 G N -0.026 108.796 108.800 0.037 0.000 2.270 70 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 70 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 70 G C -0.062 174.861 174.900 0.040 0.000 1.732 70 G CA -0.212 44.907 45.100 0.032 0.000 0.909 70 G HN 0.043 nan 8.290 nan 0.000 0.730 71 N N -0.672 118.051 118.700 0.039 0.000 2.539 71 N HA -0.277 4.463 4.740 0.000 0.000 0.239 71 N C 0.267 175.808 175.510 0.052 0.000 1.250 71 N CA 2.063 55.139 53.050 0.042 0.000 0.833 71 N CB -0.292 38.217 38.487 0.035 0.000 1.216 71 N HN 0.870 nan 8.380 nan 0.000 0.588 72 T N -0.334 114.258 114.554 0.063 0.000 2.906 72 T HA 0.663 5.013 4.350 0.000 0.000 0.302 72 T C -0.239 174.534 174.700 0.122 0.000 1.002 72 T CA -0.229 61.923 62.100 0.087 0.000 0.988 72 T CB 1.724 70.638 68.868 0.075 0.000 0.972 72 T HN 0.400 nan 8.240 nan 0.000 0.447 73 A N 2.824 125.744 122.820 0.167 0.000 2.401 73 A HA 0.653 4.973 4.320 0.000 0.000 0.259 73 A C 0.312 178.160 177.584 0.439 0.000 1.103 73 A CA -0.609 51.611 52.037 0.305 0.000 0.789 73 A CB 0.174 19.319 19.000 0.243 0.000 1.035 73 A HN 0.800 nan 8.150 nan 0.000 0.491 74 S N 2.438 118.349 115.700 0.353 0.000 2.746 74 S HA 0.408 4.878 4.470 0.000 0.000 0.273 74 S C -0.562 173.948 174.600 -0.151 0.000 1.172 74 S CA -0.530 57.745 58.200 0.125 0.000 1.116 74 S CB 0.760 63.983 63.200 0.038 0.000 1.057 74 S HN 0.811 nan 8.310 nan 0.000 0.483 75 L N 2.941 123.740 121.223 -0.706 0.000 2.452 75 L HA 0.630 4.970 4.340 0.000 0.000 0.267 75 L C -0.314 176.239 176.870 -0.528 0.000 1.188 75 L CA 1.066 55.299 54.840 -1.011 0.000 0.821 75 L CB 0.813 41.734 42.059 -1.897 0.000 1.102 75 L HN 0.658 nan 8.230 nan 0.000 0.470 76 T N 3.828 118.151 114.554 -0.384 0.000 3.170 76 T HA 0.274 4.624 4.350 0.000 0.000 0.315 76 T C -1.168 173.361 174.700 -0.285 0.000 0.967 76 T CA -0.350 61.579 62.100 -0.285 0.000 1.024 76 T CB 1.220 69.971 68.868 -0.195 0.000 1.018 76 T HN 0.614 nan 8.240 nan 0.000 0.449 77 V N 3.327 123.033 119.914 -0.347 0.000 2.353 77 V HA 0.439 4.559 4.120 0.000 0.000 0.264 77 V C 0.502 176.406 176.094 -0.316 0.000 1.049 77 V CA 0.065 62.089 62.300 -0.459 0.000 0.896 77 V CB 0.737 32.190 31.823 -0.618 0.000 1.025 77 V HN 0.871 nan 8.190 nan 0.000 0.475 78 S N 4.932 120.468 115.700 -0.273 0.000 2.685 78 S HA 0.512 4.982 4.470 0.000 0.000 0.240 78 S C 0.723 175.229 174.600 -0.157 0.000 0.967 78 S CA 0.270 58.363 58.200 -0.178 0.000 1.009 78 S CB 0.148 63.268 63.200 -0.134 0.000 0.776 78 S HN 1.487 nan 8.310 nan 0.000 0.467 79 G N 1.235 109.922 108.800 -0.189 0.000 3.288 79 G HA2 0.218 4.178 3.960 0.000 0.000 0.285 79 G HA3 0.218 4.178 3.960 0.000 0.000 0.285 79 G C -0.759 174.055 174.900 -0.144 0.000 3.680 79 G CA -0.835 44.184 45.100 -0.135 0.000 0.508 79 G HN 0.321 nan 8.290 nan 0.000 0.300 80 L N 2.456 123.605 121.223 -0.123 0.000 2.597 80 L HA 0.127 4.467 4.340 0.000 0.000 0.271 80 L C 0.028 176.870 176.870 -0.048 0.000 1.157 80 L CA 0.079 54.861 54.840 -0.098 0.000 0.928 80 L CB 0.614 42.630 42.059 -0.071 0.000 1.216 80 L HN 0.413 nan 8.230 nan 0.000 0.481 81 Q N 2.731 122.513 119.800 -0.030 0.000 2.235 81 Q HA 0.299 4.640 4.340 0.000 0.000 0.256 81 Q C 0.822 176.852 176.000 0.050 0.000 0.951 81 Q CA -0.124 55.689 55.803 0.017 0.000 0.890 81 Q CB 1.612 30.372 28.738 0.037 0.000 1.279 81 Q HN 0.719 nan 8.270 nan 0.000 0.444 82 A N 2.581 125.431 122.820 0.050 0.000 1.903 82 A HA -0.254 4.066 4.320 0.000 0.000 0.219 82 A C 1.416 179.052 177.584 0.087 0.000 1.191 82 A CA 2.008 54.082 52.037 0.061 0.000 0.638 82 A CB -0.401 18.626 19.000 0.045 0.000 0.823 82 A HN 0.768 nan 8.150 nan 0.000 0.451 83 E N 0.494 120.747 120.200 0.088 0.000 2.515 83 E HA -0.152 4.198 4.350 0.000 0.000 0.201 83 E C 0.380 177.134 176.600 0.255 0.000 1.071 83 E CA 1.005 57.464 56.400 0.098 0.000 0.880 83 E CB -0.559 29.171 29.700 0.049 0.000 0.828 83 E HN 0.599 nan 8.360 nan 0.000 0.540 84 D N 1.476 122.030 120.400 0.257 0.000 2.269 84 D HA -0.054 4.586 4.640 0.000 0.000 0.208 84 D C 0.369 176.900 176.300 0.386 0.000 0.963 84 D CA 0.353 54.572 54.000 0.365 0.000 0.864 84 D CB -0.077 40.843 40.800 0.200 0.000 0.936 84 D HN 0.230 nan 8.370 nan 0.000 0.505 85 E N 0.706 121.069 120.200 0.270 0.000 2.729 85 E HA 0.211 4.561 4.350 0.000 0.000 0.246 85 E C -0.216 176.570 176.600 0.310 0.000 0.984 85 E CA 0.404 56.950 56.400 0.244 0.000 0.951 85 E CB 0.457 30.259 29.700 0.170 0.000 0.914 85 E HN 0.140 nan 8.360 nan 0.000 0.509 86 A N 4.386 127.354 122.820 0.246 0.000 2.522 86 A HA 0.260 4.580 4.320 0.000 0.000 0.291 86 A C -1.478 176.124 177.584 0.029 0.000 1.039 86 A CA -0.954 51.101 52.037 0.029 0.000 0.643 86 A CB 0.989 19.753 19.000 -0.394 0.000 1.310 86 A HN 0.470 nan 8.150 nan 0.000 0.436 87 D N -0.105 120.225 120.400 -0.118 0.000 2.283 87 D HA 0.574 5.214 4.640 0.000 0.000 0.248 87 D C -1.354 174.763 176.300 -0.306 0.000 1.072 87 D CA 0.836 54.770 54.000 -0.109 0.000 0.929 87 D CB 0.796 41.513 40.800 -0.138 0.000 1.182 87 D HN 0.367 nan 8.370 nan 0.000 0.433 88 Y N 0.497 120.706 120.300 -0.153 0.000 2.346 88 Y HA 0.295 4.845 4.550 0.000 0.000 0.332 88 Y C -0.831 175.042 175.900 -0.045 0.000 0.985 88 Y CA -0.889 57.252 58.100 0.069 0.000 1.112 88 Y CB 1.247 39.812 38.460 0.176 0.000 1.170 88 Y HN 0.192 nan 8.280 nan 0.000 0.447 89 Y N 2.030 122.559 120.300 0.382 0.000 2.350 89 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 89 Y C 0.410 176.509 175.900 0.331 0.000 0.961 89 Y CA -1.520 56.754 58.100 0.290 0.000 1.100 89 Y CB 1.026 39.578 38.460 0.153 0.000 1.179 89 Y HN 0.702 nan 8.280 nan 0.000 0.454 90 c N -0.066 118.630 118.600 0.160 0.000 2.411 90 c HA 0.886 5.456 4.570 0.000 0.000 0.358 90 c C 0.417 174.508 174.090 0.002 0.000 1.349 90 c CA -0.757 55.406 56.329 -0.277 0.000 2.326 90 c CB 1.129 43.145 42.510 -0.823 0.000 2.166 90 c HN 0.818 nan 8.230 nan 0.000 0.609 91 S N -0.785 114.824 115.700 -0.153 0.000 2.547 91 S HA 0.703 5.173 4.470 0.000 0.000 0.270 91 S C -1.257 173.229 174.600 -0.190 0.000 1.150 91 S CA -0.149 57.901 58.200 -0.251 0.000 0.850 91 S CB 1.741 64.787 63.200 -0.258 0.000 1.118 91 S HN 1.357 nan 8.310 nan 0.000 0.461 92 S N 2.043 117.624 115.700 -0.198 0.000 2.614 92 S HA 0.472 4.942 4.470 0.000 0.000 0.275 92 S C -1.924 172.554 174.600 -0.203 0.000 1.161 92 S CA -0.421 57.719 58.200 -0.100 0.000 0.969 92 S CB 0.989 64.152 63.200 -0.062 0.000 1.059 92 S HN 0.739 nan 8.310 nan 0.000 0.482 93 Y N 4.456 124.494 120.300 -0.437 0.000 2.627 93 Y HA 0.385 4.935 4.550 0.000 0.000 0.347 93 Y C 0.019 175.185 175.900 -1.224 0.000 1.099 93 Y CA -0.690 56.959 58.100 -0.752 0.000 1.408 93 Y CB 0.044 38.108 38.460 -0.661 0.000 1.247 93 Y HN 0.682 nan 8.280 nan 0.000 0.506 94 E N 4.905 124.791 120.200 -0.522 0.000 2.069 94 E HA 0.395 4.745 4.350 0.000 0.000 0.254 94 E C 0.227 176.704 176.600 -0.205 0.000 1.088 94 E CA -0.144 55.980 56.400 -0.460 0.000 1.017 94 E CB 0.027 29.583 29.700 -0.239 0.000 1.226 94 E HN 0.944 nan 8.360 nan 0.000 0.458 95 G N 1.968 110.733 108.800 -0.058 0.000 3.273 95 G HA2 -0.305 3.655 3.960 0.000 0.000 0.325 95 G HA3 -0.305 3.655 3.960 0.000 0.000 0.325 95 G C 0.715 175.589 174.900 -0.043 0.000 0.960 95 G CA -0.110 45.053 45.100 0.105 0.000 0.808 95 G HN 0.411 nan 8.290 nan 0.000 0.387 96 S N 1.299 116.962 115.700 -0.062 0.000 2.842 96 S HA -0.411 4.059 4.470 0.000 0.000 0.474 96 S C 1.673 176.204 174.600 -0.114 0.000 1.155 96 S CA 2.585 60.738 58.200 -0.077 0.000 2.611 96 S CB -0.676 62.569 63.200 0.073 0.000 1.959 96 S HN 0.993 nan 8.310 nan 0.000 0.490 97 D N 2.329 122.670 120.400 -0.100 0.000 2.378 97 D HA 0.106 4.746 4.640 0.000 0.000 0.227 97 D C -0.144 176.071 176.300 -0.141 0.000 1.012 97 D CA 0.417 54.334 54.000 -0.138 0.000 0.905 97 D CB -0.363 40.387 40.800 -0.084 0.000 0.895 97 D HN 0.591 nan 8.370 nan 0.000 0.532 98 N N 0.014 118.672 118.700 -0.071 0.000 2.576 98 N HA 0.202 4.942 4.740 0.000 0.000 0.269 98 N C -1.352 174.271 175.510 0.189 0.000 1.058 98 N CA -0.541 52.507 53.050 -0.004 0.000 0.860 98 N CB 0.906 39.361 38.487 -0.053 0.000 1.249 98 N HN -0.196 nan 8.380 nan 0.000 0.525 99 F N 1.209 121.023 119.950 -0.228 0.000 2.458 99 F HA 0.579 5.106 4.527 0.000 0.000 0.336 99 F C 0.327 176.046 175.800 -0.134 0.000 1.114 99 F CA -1.744 56.128 58.000 -0.214 0.000 0.987 99 F CB 1.150 40.050 39.000 -0.167 0.000 1.130 99 F HN 0.066 nan 8.300 nan 0.000 0.458 100 V N 1.942 121.834 119.914 -0.036 0.000 2.656 100 V HA 0.734 4.854 4.120 0.000 0.000 0.307 100 V C -1.460 174.542 176.094 -0.153 0.000 1.051 100 V CA -0.844 61.451 62.300 -0.008 0.000 0.893 100 V CB 1.764 33.580 31.823 -0.012 0.000 0.999 100 V HN 0.479 nan 8.190 nan 0.000 0.426 101 F N 2.917 122.876 119.950 0.016 0.000 2.507 101 F HA 0.866 5.393 4.527 0.000 0.000 0.327 101 F C 1.236 177.061 175.800 0.042 0.000 1.068 101 F CA 0.239 58.247 58.000 0.014 0.000 0.965 101 F CB 2.096 41.065 39.000 -0.052 0.000 1.192 101 F HN 0.902 nan 8.300 nan 0.000 0.476 102 G N -0.068 108.875 108.800 0.238 0.000 2.653 102 G HA2 0.314 4.274 3.960 0.000 0.000 0.265 102 G HA3 0.314 4.274 3.960 0.000 0.000 0.265 102 G C 0.678 175.697 174.900 0.198 0.000 1.237 102 G CA -0.125 45.060 45.100 0.142 0.000 0.946 102 G HN 0.695 nan 8.290 nan 0.000 0.522 103 T N -1.261 113.370 114.554 0.128 0.000 2.951 103 T HA 0.353 4.703 4.350 0.000 0.000 0.268 103 T C 1.224 175.979 174.700 0.093 0.000 1.073 103 T CA 0.990 63.160 62.100 0.117 0.000 1.134 103 T CB -0.391 68.521 68.868 0.073 0.000 0.884 103 T HN 2.095 nan 8.240 nan 0.000 0.479 104 G N 0.179 108.986 108.800 0.012 0.000 2.885 104 G HA2 0.186 4.146 3.960 0.000 0.000 0.685 104 G HA3 0.186 4.146 3.960 0.000 0.000 0.685 104 G C -0.712 174.102 174.900 -0.145 0.000 1.216 104 G CA -0.799 44.133 45.100 -0.281 0.000 0.790 104 G HN 0.319 nan 8.290 nan 0.000 0.631 105 T N 2.583 117.066 114.554 -0.119 0.000 2.824 105 T HA 0.576 4.926 4.350 0.000 0.000 0.282 105 T C 0.075 174.780 174.700 0.008 0.000 0.993 105 T CA -0.652 61.441 62.100 -0.011 0.000 0.967 105 T CB 1.844 70.750 68.868 0.064 0.000 0.960 105 T HN 0.661 nan 8.240 nan 0.000 0.441 106 K N 3.170 123.564 120.400 -0.009 0.000 2.211 106 K HA 0.518 4.838 4.320 0.000 0.000 0.275 106 K C -0.969 175.649 176.600 0.031 0.000 1.024 106 K CA -0.511 55.787 56.287 0.019 0.000 0.887 106 K CB 0.850 33.330 32.500 -0.033 0.000 1.084 106 K HN 0.342 nan 8.250 nan 0.000 0.463 107 V N 4.369 124.353 119.914 0.116 0.000 2.364 107 V HA 0.213 4.333 4.120 0.000 0.000 0.272 107 V C -0.254 175.874 176.094 0.057 0.000 1.036 107 V CA -0.457 61.879 62.300 0.061 0.000 0.880 107 V CB 1.405 33.275 31.823 0.079 0.000 0.991 107 V HN 0.831 nan 8.190 nan 0.000 0.460 108 T N 4.202 118.754 114.554 -0.003 0.000 2.855 108 T HA 0.534 4.884 4.350 0.000 0.000 0.281 108 T C -0.254 174.462 174.700 0.026 0.000 1.007 108 T CA -0.528 61.570 62.100 -0.003 0.000 1.009 108 T CB 1.906 70.712 68.868 -0.102 0.000 0.983 108 T HN 0.267 nan 8.240 nan 0.000 0.455 109 V N 3.874 123.826 119.914 0.063 0.000 2.385 109 V HA 0.168 4.288 4.120 0.000 0.000 0.269 109 V C 0.164 176.336 176.094 0.130 0.000 1.043 109 V CA -0.857 61.489 62.300 0.077 0.000 0.906 109 V CB 0.758 32.624 31.823 0.071 0.000 0.995 109 V HN 0.670 nan 8.190 nan 0.000 0.467 110 L N 5.462 126.773 121.223 0.146 0.000 2.780 110 L HA 0.106 4.446 4.340 0.000 0.000 0.275 110 L C 1.358 178.354 176.870 0.210 0.000 1.153 110 L CA 1.060 56.047 54.840 0.244 0.000 0.993 110 L CB 0.247 42.404 42.059 0.164 0.000 1.319 110 L HN 0.771 nan 8.230 nan 0.000 0.479 111 G N 3.352 112.338 108.800 0.310 0.000 2.850 111 G HA2 0.140 4.100 3.960 0.000 0.000 0.211 111 G HA3 0.140 4.100 3.960 0.000 0.000 0.211 111 G C 0.459 175.299 174.900 -0.100 0.000 1.124 111 G CA -0.027 45.151 45.100 0.130 0.000 0.769 111 G HN 0.553 nan 8.290 nan 0.000 0.535 112 Q N -0.386 119.173 119.800 -0.401 0.000 2.587 112 Q HA 0.423 4.763 4.340 0.000 0.000 0.293 112 Q C -2.857 172.915 176.000 -0.379 0.000 1.083 112 Q CA -2.053 53.397 55.803 -0.587 0.000 0.792 112 Q CB 2.096 30.203 28.738 -1.053 0.000 1.484 112 Q HN -0.094 nan 8.270 nan 0.000 0.446 113 P HA 0.021 nan 4.420 nan 0.000 0.271 113 P C -1.037 176.266 177.300 0.004 0.000 1.218 113 P CA -0.194 62.864 63.100 -0.071 0.000 0.780 113 P CB 0.499 32.168 31.700 -0.051 0.000 0.901 114 K N 1.554 122.047 120.400 0.154 0.000 2.436 114 K HA 0.435 4.755 4.320 0.000 0.000 0.275 114 K C -0.047 176.679 176.600 0.209 0.000 0.999 114 K CA 0.134 56.590 56.287 0.282 0.000 0.980 114 K CB 0.384 33.020 32.500 0.227 0.000 0.919 114 K HN 0.532 nan 8.250 nan 0.000 0.484 115 A N 3.594 126.575 122.820 0.268 0.000 2.611 115 A HA 0.210 4.530 4.320 0.000 0.000 0.282 115 A C -0.553 177.118 177.584 0.145 0.000 1.114 115 A CA -0.907 51.234 52.037 0.173 0.000 0.800 115 A CB 0.466 19.551 19.000 0.141 0.000 1.325 115 A HN 0.611 nan 8.150 nan 0.000 0.411 116 N N 2.575 121.331 118.700 0.094 0.000 2.479 116 N HA 0.354 5.094 4.740 0.000 0.000 0.257 116 N C -2.514 172.982 175.510 -0.023 0.000 1.232 116 N CA -0.794 52.260 53.050 0.007 0.000 0.920 116 N CB 0.540 39.059 38.487 0.054 0.000 1.105 116 N HN 0.387 nan 8.380 nan 0.000 0.444 117 P HA 0.125 nan 4.420 nan 0.000 0.271 117 P C -0.694 176.571 177.300 -0.059 0.000 1.218 117 P CA -0.099 62.920 63.100 -0.136 0.000 0.780 117 P CB 0.388 31.836 31.700 -0.421 0.000 0.901 118 T N 1.884 116.434 114.554 -0.006 0.000 2.910 118 T HA 0.249 4.599 4.350 0.000 0.000 0.323 118 T C 0.105 174.799 174.700 -0.009 0.000 1.091 118 T CA -0.373 61.729 62.100 0.002 0.000 0.960 118 T CB -0.137 68.752 68.868 0.035 0.000 1.024 118 T HN 0.053 nan 8.240 nan 0.000 0.509 119 V N 4.873 124.762 119.914 -0.043 0.000 2.470 119 V HA 0.311 4.431 4.120 0.000 0.000 0.276 119 V C 0.565 176.647 176.094 -0.020 0.000 1.040 119 V CA -0.042 62.226 62.300 -0.053 0.000 1.008 119 V CB 0.706 32.471 31.823 -0.097 0.000 0.990 119 V HN 0.872 nan 8.190 nan 0.000 0.477 120 T N 6.739 121.309 114.554 0.027 0.000 2.881 120 T HA 0.467 4.817 4.350 0.000 0.000 0.291 120 T C -0.646 174.116 174.700 0.104 0.000 0.990 120 T CA -0.374 61.753 62.100 0.045 0.000 0.976 120 T CB 1.318 70.261 68.868 0.125 0.000 0.970 120 T HN 0.417 nan 8.240 nan 0.000 0.438 121 L N 4.006 125.221 121.223 -0.014 0.000 2.296 121 L HA 0.638 4.979 4.340 0.000 0.000 0.286 121 L C -1.374 175.502 176.870 0.009 0.000 1.023 121 L CA -0.843 54.039 54.840 0.069 0.000 0.812 121 L CB 0.692 42.749 42.059 -0.003 0.000 1.223 121 L HN 0.569 nan 8.230 nan 0.000 0.421 122 F N 5.290 125.279 119.950 0.065 0.000 2.436 122 F HA 0.540 5.067 4.527 0.000 0.000 0.340 122 F C -1.989 173.818 175.800 0.011 0.000 1.113 122 F CA -2.470 55.554 58.000 0.041 0.000 1.022 122 F CB 1.192 40.208 39.000 0.027 0.000 1.128 122 F HN 0.320 nan 8.300 nan 0.000 0.466 123 P HA 0.342 nan 4.420 nan 0.000 0.290 123 P C -2.730 174.526 177.300 -0.073 0.000 1.275 123 P CA -2.222 60.869 63.100 -0.014 0.000 0.841 123 P CB 0.476 32.239 31.700 0.106 0.000 1.042 124 P HA -0.058 nan 4.420 nan 0.000 0.259 124 P C -0.030 177.224 177.300 -0.077 0.000 1.155 124 P CA 0.633 63.570 63.100 -0.272 0.000 0.759 124 P CB -0.316 31.075 31.700 -0.516 0.000 0.753 125 S N 1.811 117.484 115.700 -0.044 0.000 2.558 125 S HA 0.024 4.494 4.470 0.000 0.000 0.288 125 S C 1.604 176.213 174.600 0.015 0.000 1.318 125 S CA -0.023 58.179 58.200 0.005 0.000 1.056 125 S CB 0.198 63.396 63.200 -0.004 0.000 0.853 125 S HN 0.593 nan 8.310 nan 0.000 0.505 126 S N 2.039 117.762 115.700 0.039 0.000 2.377 126 S HA -0.328 4.142 4.470 0.000 0.000 0.224 126 S C 1.637 176.254 174.600 0.028 0.000 1.042 126 S CA 1.526 59.753 58.200 0.046 0.000 1.086 126 S CB -1.015 62.212 63.200 0.045 0.000 0.995 126 S HN 0.829 nan 8.310 nan 0.000 0.428 127 E N 1.437 121.647 120.200 0.017 0.000 2.097 127 E HA -0.229 4.121 4.350 0.000 0.000 0.196 127 E C 2.175 178.773 176.600 -0.003 0.000 1.000 127 E CA 1.668 58.072 56.400 0.006 0.000 0.804 127 E CB -0.369 29.331 29.700 0.001 0.000 0.740 127 E HN 0.750 nan 8.360 nan 0.000 0.454 128 E N -0.190 120.002 120.200 -0.015 0.000 2.118 128 E HA -0.211 4.140 4.350 0.000 0.000 0.195 128 E C 2.023 178.607 176.600 -0.026 0.000 0.992 128 E CA 1.151 57.530 56.400 -0.035 0.000 0.804 128 E CB -0.093 29.570 29.700 -0.062 0.000 0.741 128 E HN 0.358 nan 8.360 nan 0.000 0.458 129 L N 0.271 121.491 121.223 -0.005 0.000 2.217 129 L HA -0.148 4.192 4.340 0.000 0.000 0.211 129 L C 2.574 179.457 176.870 0.022 0.000 1.107 129 L CA 0.822 55.675 54.840 0.022 0.000 0.783 129 L CB -0.245 41.854 42.059 0.066 0.000 0.919 129 L HN 0.146 nan 8.230 nan 0.000 0.442 130 Q N -0.206 119.604 119.800 0.016 0.000 2.291 130 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 130 Q C 1.924 177.927 176.000 0.005 0.000 0.976 130 Q CA 1.390 57.201 55.803 0.014 0.000 0.875 130 Q CB -0.044 28.701 28.738 0.011 0.000 0.927 130 Q HN 0.542 nan 8.270 nan 0.000 0.450 131 A N 0.407 123.226 122.820 -0.003 0.000 2.387 131 A HA 0.042 4.362 4.320 0.000 0.000 0.234 131 A C 0.543 178.120 177.584 -0.011 0.000 1.253 131 A CA 0.152 52.183 52.037 -0.010 0.000 0.894 131 A CB -0.030 18.958 19.000 -0.020 0.000 0.963 131 A HN 0.545 nan 8.150 nan 0.000 0.508 132 N N -0.821 117.878 118.700 -0.003 0.000 2.818 132 N HA -0.147 4.593 4.740 0.000 0.000 0.250 132 N C -0.740 174.762 175.510 -0.013 0.000 1.108 132 N CA 0.864 53.914 53.050 0.001 0.000 0.745 132 N CB -0.996 37.492 38.487 0.002 0.000 1.104 132 N HN 0.598 nan 8.380 nan 0.000 0.557 133 K N 0.485 120.867 120.400 -0.030 0.000 2.203 133 K HA 0.739 5.059 4.320 0.000 0.000 0.251 133 K C -0.599 175.948 176.600 -0.089 0.000 0.944 133 K CA -0.211 56.041 56.287 -0.060 0.000 0.829 133 K CB 1.905 34.358 32.500 -0.078 0.000 1.125 133 K HN 0.270 nan 8.250 nan 0.000 0.430 134 A N 1.786 124.529 122.820 -0.128 0.000 2.357 134 A HA 0.550 4.871 4.320 0.000 0.000 0.295 134 A C -1.019 176.393 177.584 -0.286 0.000 1.121 134 A CA -0.556 51.336 52.037 -0.242 0.000 0.742 134 A CB 1.188 20.050 19.000 -0.230 0.000 1.181 134 A HN 0.545 nan 8.150 nan 0.000 0.454 135 T N 2.897 117.259 114.554 -0.321 0.000 2.921 135 T HA 0.572 4.922 4.350 0.000 0.000 0.297 135 T C -0.883 173.644 174.700 -0.288 0.000 1.013 135 T CA -0.318 61.612 62.100 -0.282 0.000 0.990 135 T CB 0.994 69.725 68.868 -0.229 0.000 1.023 135 T HN 0.381 nan 8.240 nan 0.000 0.447 136 L N 2.414 123.480 121.223 -0.263 0.000 2.334 136 L HA 0.824 5.164 4.340 0.000 0.000 0.272 136 L C -0.363 176.573 176.870 0.110 0.000 1.020 136 L CA -0.883 53.910 54.840 -0.079 0.000 0.812 136 L CB 1.808 43.851 42.059 -0.028 0.000 1.264 136 L HN 0.430 nan 8.230 nan 0.000 0.439 137 V N 1.393 121.465 119.914 0.264 0.000 2.488 137 V HA 0.293 4.413 4.120 0.000 0.000 0.293 137 V C -0.967 175.363 176.094 0.392 0.000 1.027 137 V CA -0.626 61.863 62.300 0.314 0.000 0.862 137 V CB 1.712 33.615 31.823 0.134 0.000 1.008 137 V HN 0.886 nan 8.190 nan 0.000 0.428 138 c N 7.611 126.484 118.600 0.455 0.000 2.482 138 c HA 0.574 5.144 4.570 0.000 0.000 0.378 138 c C 0.104 174.304 174.090 0.184 0.000 1.284 138 c CA -0.494 55.960 56.329 0.208 0.000 1.826 138 c CB -0.574 41.907 42.510 -0.048 0.000 2.473 138 c HN 0.838 nan 8.230 nan 0.000 0.562 139 L N 7.505 128.832 121.223 0.173 0.000 2.317 139 L HA 0.778 5.119 4.340 0.000 0.000 0.281 139 L C -0.874 176.047 176.870 0.085 0.000 1.024 139 L CA -0.371 54.554 54.840 0.142 0.000 0.810 139 L CB 0.996 43.160 42.059 0.174 0.000 1.240 139 L HN 0.648 nan 8.230 nan 0.000 0.427 140 I N 4.524 125.137 120.570 0.071 0.000 2.468 140 I HA 0.410 4.580 4.170 0.000 0.000 0.284 140 I C -0.423 175.782 176.117 0.147 0.000 1.038 140 I CA -0.227 61.062 61.300 -0.018 0.000 1.083 140 I CB 1.805 39.682 38.000 -0.205 0.000 1.223 140 I HN 0.668 nan 8.210 nan 0.000 0.443 141 S N 1.581 117.378 115.700 0.162 0.000 2.671 141 S HA 0.611 5.081 4.470 0.000 0.000 0.299 141 S C -0.270 174.555 174.600 0.376 0.000 1.116 141 S CA -0.653 57.730 58.200 0.305 0.000 0.912 141 S CB 1.922 65.227 63.200 0.175 0.000 1.130 141 S HN 0.729 nan 8.310 nan 0.000 0.501 142 D N -0.326 120.255 120.400 0.302 0.000 2.772 142 D HA -0.121 4.519 4.640 0.000 0.000 0.233 142 D C -0.560 175.885 176.300 0.243 0.000 1.143 142 D CA 1.391 55.496 54.000 0.176 0.000 0.700 142 D CB -1.661 39.205 40.800 0.110 0.000 1.076 142 D HN 0.538 nan 8.370 nan 0.000 0.430 143 F N -0.925 119.053 119.950 0.047 0.000 2.432 143 F HA 0.753 5.280 4.527 0.000 0.000 0.329 143 F C -0.434 175.506 175.800 0.233 0.000 1.076 143 F CA -1.579 56.431 58.000 0.016 0.000 1.018 143 F CB 0.946 39.823 39.000 -0.206 0.000 1.201 143 F HN -0.065 nan 8.300 nan 0.000 0.489 144 Y N 2.821 123.244 120.300 0.204 0.000 2.442 144 Y HA 0.500 5.050 4.550 0.000 0.000 0.330 144 Y C -2.962 173.163 175.900 0.377 0.000 1.100 144 Y CA -2.469 55.777 58.100 0.244 0.000 1.034 144 Y CB 2.463 41.004 38.460 0.135 0.000 1.285 144 Y HN 0.552 nan 8.280 nan 0.000 0.440 145 P HA 0.211 nan 4.420 nan 0.000 0.274 145 P C -0.196 177.157 177.300 0.089 0.000 1.237 145 P CA -0.181 62.686 63.100 -0.388 0.000 0.793 145 P CB 1.145 32.588 31.700 -0.430 0.000 0.977 146 G N 0.489 109.166 108.800 -0.204 0.000 3.064 146 G HA2 0.475 4.436 3.960 0.000 0.000 0.286 146 G HA3 0.475 4.436 3.960 0.000 0.000 0.286 146 G C -0.226 174.561 174.900 -0.189 0.000 0.834 146 G CA -0.202 44.626 45.100 -0.454 0.000 1.856 146 G HN 0.690 nan 8.290 nan 0.000 0.559 147 A N 1.350 124.299 122.820 0.216 0.000 2.522 147 A HA 0.579 4.899 4.320 0.000 0.000 0.290 147 A C -1.449 176.274 177.584 0.231 0.000 1.047 147 A CA -0.351 51.765 52.037 0.132 0.000 0.935 147 A CB 1.373 20.371 19.000 -0.004 0.000 1.451 147 A HN 0.906 nan 8.150 nan 0.000 0.398 148 V N 2.186 122.214 119.914 0.190 0.000 2.841 148 V HA 0.741 4.861 4.120 0.000 0.000 0.310 148 V C 0.008 176.123 176.094 0.034 0.000 1.090 148 V CA -0.192 62.173 62.300 0.109 0.000 0.930 148 V CB 2.631 34.400 31.823 -0.091 0.000 1.014 148 V HN 0.982 nan 8.190 nan 0.000 0.425 149 T N 4.453 119.015 114.554 0.014 0.000 2.922 149 T HA 0.708 5.058 4.350 0.000 0.000 0.285 149 T C -0.621 174.067 174.700 -0.021 0.000 1.005 149 T CA -0.401 61.703 62.100 0.007 0.000 1.061 149 T CB 1.623 70.498 68.868 0.012 0.000 1.007 149 T HN 0.482 nan 8.240 nan 0.000 0.502 150 V N 1.004 120.919 119.914 0.001 0.000 2.709 150 V HA 0.833 4.953 4.120 0.000 0.000 0.308 150 V C -0.422 175.695 176.094 0.038 0.000 1.062 150 V CA -0.948 61.347 62.300 -0.008 0.000 0.901 150 V CB 1.682 33.529 31.823 0.041 0.000 1.003 150 V HN 1.156 nan 8.190 nan 0.000 0.425 151 A N 3.332 126.148 122.820 -0.006 0.000 2.449 151 A HA 0.891 5.211 4.320 0.000 0.000 0.302 151 A C -1.927 175.674 177.584 0.029 0.000 1.048 151 A CA -0.513 51.565 52.037 0.068 0.000 0.708 151 A CB 1.260 20.281 19.000 0.036 0.000 1.274 151 A HN 0.739 nan 8.150 nan 0.000 0.410 152 W N 0.925 122.254 121.300 0.049 0.000 2.639 152 W HA 0.735 5.395 4.660 0.000 0.000 0.347 152 W C -0.222 176.348 176.519 0.086 0.000 1.067 152 W CA -0.238 57.157 57.345 0.084 0.000 1.218 152 W CB 2.173 31.699 29.460 0.109 0.000 1.393 152 W HN 0.527 nan 8.180 nan 0.000 0.557 153 K N 0.808 121.421 120.400 0.355 0.000 2.468 153 K HA 0.605 4.925 4.320 0.000 0.000 0.252 153 K C 0.143 176.849 176.600 0.177 0.000 0.932 153 K CA -0.536 55.870 56.287 0.199 0.000 0.794 153 K CB 2.009 34.555 32.500 0.076 0.000 1.241 153 K HN 0.400 nan 8.250 nan 0.000 0.428 154 A N 1.600 124.411 122.820 -0.015 0.000 2.169 154 A HA 0.176 4.496 4.320 0.000 0.000 0.210 154 A C -0.094 177.138 177.584 -0.586 0.000 1.168 154 A CA 0.618 52.412 52.037 -0.405 0.000 0.813 154 A CB 0.275 19.122 19.000 -0.255 0.000 0.861 154 A HN 0.657 nan 8.150 nan 0.000 0.481 155 D N -2.110 118.093 120.400 -0.328 0.000 4.198 155 D HA 0.206 4.846 4.640 0.000 0.000 0.248 155 D C 0.509 176.728 176.300 -0.134 0.000 1.482 155 D CA 0.767 54.618 54.000 -0.248 0.000 0.784 155 D CB -0.207 40.420 40.800 -0.289 0.000 1.375 155 D HN 0.622 nan 8.370 nan 0.000 0.821 156 G N 1.263 110.010 108.800 -0.088 0.000 2.131 156 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 156 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 156 G C 0.143 175.023 174.900 -0.032 0.000 0.990 156 G CA 0.275 45.349 45.100 -0.044 0.000 0.671 156 G HN 0.582 nan 8.290 nan 0.000 0.521 157 S N 0.484 116.160 115.700 -0.040 0.000 2.640 157 S HA 0.704 5.174 4.470 0.000 0.000 0.320 157 S C -2.177 172.447 174.600 0.040 0.000 1.097 157 S CA -1.645 56.544 58.200 -0.017 0.000 1.092 157 S CB 2.816 65.984 63.200 -0.054 0.000 0.988 157 S HN 0.216 nan 8.310 nan 0.000 0.470 158 P HA -0.107 nan 4.420 nan 0.000 0.255 158 P C -0.268 177.104 177.300 0.121 0.000 1.151 158 P CA 0.263 63.424 63.100 0.101 0.000 0.767 158 P CB 0.269 32.014 31.700 0.074 0.000 0.736 159 V N 6.323 126.351 119.914 0.191 0.000 2.339 159 V HA 0.045 4.165 4.120 0.000 0.000 0.261 159 V C 1.496 177.664 176.094 0.122 0.000 1.058 159 V CA -0.059 62.349 62.300 0.180 0.000 0.897 159 V CB 0.319 32.302 31.823 0.268 0.000 1.052 159 V HN 0.399 nan 8.190 nan 0.000 0.480 160 K N 4.751 125.202 120.400 0.085 0.000 2.444 160 K HA 0.330 4.650 4.320 0.000 0.000 0.193 160 K C 0.387 177.002 176.600 0.025 0.000 1.024 160 K CA 0.468 56.790 56.287 0.057 0.000 1.077 160 K CB 0.725 33.255 32.500 0.050 0.000 0.833 160 K HN 0.586 nan 8.250 nan 0.000 0.517 161 A N -0.163 122.664 122.820 0.012 0.000 2.442 161 A HA 0.579 4.899 4.320 0.000 0.000 0.284 161 A C 0.472 178.029 177.584 -0.044 0.000 1.058 161 A CA 0.004 52.035 52.037 -0.010 0.000 0.738 161 A CB 1.142 20.151 19.000 0.014 0.000 1.242 161 A HN 0.226 nan 8.150 nan 0.000 0.421 162 G N 0.788 109.545 108.800 -0.073 0.000 2.192 162 G HA2 -0.035 3.925 3.960 0.000 0.000 0.193 162 G HA3 -0.035 3.925 3.960 0.000 0.000 0.193 162 G C 0.130 174.920 174.900 -0.183 0.000 0.999 162 G CA -0.011 45.031 45.100 -0.096 0.000 0.659 162 G HN 1.467 nan 8.290 nan 0.000 0.503 163 V N 1.385 121.169 119.914 -0.218 0.000 2.686 163 V HA 0.583 4.703 4.120 0.000 0.000 0.295 163 V C 0.094 175.995 176.094 -0.321 0.000 1.055 163 V CA 0.012 62.126 62.300 -0.310 0.000 1.050 163 V CB 1.575 33.282 31.823 -0.193 0.000 0.984 163 V HN 0.293 nan 8.190 nan 0.000 0.482 164 E N 2.395 122.305 120.200 -0.482 0.000 3.011 164 E HA 0.190 4.541 4.350 0.000 0.000 0.315 164 E C -0.518 175.834 176.600 -0.412 0.000 1.176 164 E CA -0.344 55.705 56.400 -0.586 0.000 0.819 164 E CB 1.300 30.319 29.700 -1.134 0.000 1.508 164 E HN 0.724 nan 8.360 nan 0.000 0.381 165 T N 0.772 115.239 114.554 -0.145 0.000 2.932 165 T HA 0.158 4.508 4.350 0.000 0.000 0.312 165 T C 0.797 175.479 174.700 -0.030 0.000 1.071 165 T CA 0.313 62.401 62.100 -0.021 0.000 1.128 165 T CB 1.270 70.160 68.868 0.037 0.000 0.984 165 T HN 0.100 nan 8.240 nan 0.000 0.549 166 T N 1.479 116.049 114.554 0.027 0.000 2.861 166 T HA 0.476 4.826 4.350 0.000 0.000 0.265 166 T C -0.405 174.330 174.700 0.060 0.000 1.104 166 T CA -0.676 61.450 62.100 0.042 0.000 0.987 166 T CB 0.537 69.447 68.868 0.069 0.000 2.051 166 T HN 0.294 nan 8.240 nan 0.000 0.570 167 K N 1.510 121.953 120.400 0.073 0.000 2.422 167 K HA 0.516 4.836 4.320 0.000 0.000 0.251 167 K C -2.776 173.883 176.600 0.098 0.000 0.933 167 K CA -2.353 53.977 56.287 0.072 0.000 0.798 167 K CB 1.322 33.848 32.500 0.043 0.000 1.238 167 K HN 0.231 nan 8.250 nan 0.000 0.428 168 P HA 0.042 nan 4.420 nan 0.000 0.263 168 P C -0.719 176.658 177.300 0.129 0.000 1.175 168 P CA 0.561 63.720 63.100 0.099 0.000 0.761 168 P CB 0.521 32.143 31.700 -0.130 0.000 0.794 169 S N 1.710 117.549 115.700 0.233 0.000 2.568 169 S HA 0.428 4.898 4.470 0.000 0.000 0.293 169 S C -0.436 174.300 174.600 0.226 0.000 1.089 169 S CA -0.772 57.563 58.200 0.225 0.000 0.945 169 S CB 1.419 64.692 63.200 0.121 0.000 1.077 169 S HN 0.195 nan 8.310 nan 0.000 0.485 170 K N 2.050 122.507 120.400 0.095 0.000 2.339 170 K HA 0.226 4.546 4.320 0.000 0.000 0.286 170 K C -0.274 176.256 176.600 -0.115 0.000 1.050 170 K CA 0.229 56.400 56.287 -0.193 0.000 0.956 170 K CB 0.242 32.662 32.500 -0.133 0.000 0.990 170 K HN 0.492 nan 8.250 nan 0.000 0.475 171 Q N 1.487 121.186 119.800 -0.168 0.000 2.205 171 Q HA 0.234 4.574 4.340 0.000 0.000 0.249 171 Q C 0.687 176.629 176.000 -0.096 0.000 0.948 171 Q CA -0.566 55.182 55.803 -0.091 0.000 0.895 171 Q CB 1.428 30.123 28.738 -0.073 0.000 1.249 171 Q HN 0.608 nan 8.270 nan 0.000 0.458 172 S N 1.469 117.133 115.700 -0.059 0.000 2.493 172 S HA -0.132 4.338 4.470 0.000 0.000 0.243 172 S C 1.169 175.731 174.600 -0.063 0.000 0.991 172 S CA 1.240 59.409 58.200 -0.052 0.000 0.957 172 S CB -0.251 62.930 63.200 -0.032 0.000 0.756 172 S HN 0.660 nan 8.310 nan 0.000 0.521 173 N N 1.236 119.892 118.700 -0.073 0.000 2.322 173 N HA 0.021 4.761 4.740 0.000 0.000 0.194 173 N C -0.109 175.334 175.510 -0.112 0.000 1.126 173 N CA 0.255 53.260 53.050 -0.075 0.000 0.845 173 N CB -0.928 37.526 38.487 -0.057 0.000 0.976 173 N HN 0.499 nan 8.380 nan 0.000 0.475 174 N N -0.912 117.701 118.700 -0.145 0.000 2.878 174 N HA -0.167 4.573 4.740 0.000 0.000 0.247 174 N C -1.021 174.318 175.510 -0.285 0.000 1.021 174 N CA 0.650 53.582 53.050 -0.196 0.000 0.873 174 N CB -0.838 37.565 38.487 -0.140 0.000 1.128 174 N HN 0.488 nan 8.380 nan 0.000 0.571 175 K N 0.188 120.423 120.400 -0.275 0.000 2.185 175 K HA 0.466 4.786 4.320 0.000 0.000 0.240 175 K C -0.476 175.829 176.600 -0.490 0.000 0.983 175 K CA -0.528 55.582 56.287 -0.295 0.000 0.873 175 K CB 0.906 33.339 32.500 -0.111 0.000 1.118 175 K HN -0.046 nan 8.250 nan 0.000 0.441 176 Y N 0.139 120.229 120.300 -0.350 0.000 2.340 176 Y HA 0.496 5.046 4.550 0.000 0.000 0.327 176 Y C 0.166 175.735 175.900 -0.552 0.000 1.321 176 Y CA -0.419 57.315 58.100 -0.611 0.000 1.433 176 Y CB 1.340 39.160 38.460 -1.067 0.000 1.373 176 Y HN 0.650 nan 8.280 nan 0.000 0.538 177 A N 0.165 122.961 122.820 -0.040 0.000 2.532 177 A HA 0.829 5.149 4.320 0.000 0.000 0.296 177 A C -1.494 176.332 177.584 0.402 0.000 1.058 177 A CA -0.045 52.210 52.037 0.363 0.000 0.729 177 A CB 0.706 19.821 19.000 0.192 0.000 1.285 177 A HN 0.989 nan 8.150 nan 0.000 0.396 178 A N 0.806 123.912 122.820 0.477 0.000 2.524 178 A HA 1.045 5.365 4.320 0.000 0.000 0.286 178 A C -0.180 177.510 177.584 0.177 0.000 1.203 178 A CA -0.070 52.138 52.037 0.285 0.000 0.736 178 A CB 1.374 20.549 19.000 0.292 0.000 1.322 178 A HN 2.569 nan 8.150 nan 0.000 0.424 179 S N -0.580 115.205 115.700 0.141 0.000 2.548 179 S HA 0.663 5.133 4.470 0.000 0.000 0.278 179 S C -1.137 173.550 174.600 0.145 0.000 1.150 179 S CA -0.290 57.993 58.200 0.139 0.000 0.907 179 S CB 1.137 64.418 63.200 0.135 0.000 1.108 179 S HN 1.186 nan 8.310 nan 0.000 0.459 180 S N 2.862 118.688 115.700 0.209 0.000 2.478 180 S HA 0.696 5.166 4.470 0.000 0.000 0.312 180 S C -0.724 174.078 174.600 0.337 0.000 1.094 180 S CA -0.728 57.623 58.200 0.252 0.000 1.081 180 S CB 0.402 63.889 63.200 0.479 0.000 1.007 180 S HN 0.821 nan 8.310 nan 0.000 0.475 181 Y N 1.406 121.762 120.300 0.093 0.000 2.545 181 Y HA 0.893 5.443 4.550 0.000 0.000 0.324 181 Y C -0.857 174.852 175.900 -0.318 0.000 1.220 181 Y CA -1.985 56.089 58.100 -0.044 0.000 1.290 181 Y CB 0.537 38.960 38.460 -0.062 0.000 1.355 181 Y HN 0.444 nan 8.280 nan 0.000 0.516 182 L N 1.597 122.730 121.223 -0.150 0.000 2.541 182 L HA 0.484 4.824 4.340 0.000 0.000 0.266 182 L C -1.262 175.463 176.870 -0.241 0.000 0.966 182 L CA -0.209 54.370 54.840 -0.435 0.000 0.871 182 L CB 1.845 43.227 42.059 -1.128 0.000 1.232 182 L HN 0.764 nan 8.230 nan 0.000 0.408 183 S N 4.411 120.047 115.700 -0.108 0.000 2.499 183 S HA 0.834 5.305 4.470 0.000 0.000 0.279 183 S C -0.703 173.821 174.600 -0.127 0.000 1.219 183 S CA -0.235 57.901 58.200 -0.108 0.000 1.062 183 S CB 0.816 63.995 63.200 -0.035 0.000 0.978 183 S HN 0.505 nan 8.310 nan 0.000 0.489 184 L N 2.826 123.967 121.223 -0.137 0.000 2.409 184 L HA 0.608 4.948 4.340 0.000 0.000 0.255 184 L C -0.081 176.755 176.870 -0.056 0.000 1.027 184 L CA -0.363 54.418 54.840 -0.097 0.000 0.834 184 L CB 2.194 44.157 42.059 -0.160 0.000 1.426 184 L HN 0.691 nan 8.230 nan 0.000 0.411 185 T N -1.133 113.417 114.554 -0.006 0.000 2.837 185 T HA 0.483 4.833 4.350 0.000 0.000 0.285 185 T C -2.163 172.580 174.700 0.072 0.000 0.984 185 T CA -1.754 60.357 62.100 0.017 0.000 1.049 185 T CB 1.557 70.434 68.868 0.015 0.000 0.947 185 T HN 0.420 nan 8.240 nan 0.000 0.472 186 P HA -0.256 nan 4.420 nan 0.000 0.219 186 P C 1.293 178.694 177.300 0.168 0.000 1.158 186 P CA 1.868 65.063 63.100 0.159 0.000 0.895 186 P CB 0.061 31.823 31.700 0.103 0.000 0.792 187 E N -0.285 119.966 120.200 0.085 0.000 2.077 187 E HA -0.216 4.134 4.350 0.000 0.000 0.193 187 E C 2.065 178.679 176.600 0.023 0.000 0.989 187 E CA 1.139 57.565 56.400 0.042 0.000 0.800 187 E CB -1.345 28.366 29.700 0.019 0.000 0.746 187 E HN 0.322 nan 8.360 nan 0.000 0.452 188 Q N -0.359 119.461 119.800 0.033 0.000 2.224 188 Q HA -0.132 4.208 4.340 0.000 0.000 0.203 188 Q C 1.797 177.855 176.000 0.096 0.000 0.970 188 Q CA 1.228 57.016 55.803 -0.026 0.000 0.865 188 Q CB -0.290 28.454 28.738 0.010 0.000 0.922 188 Q HN 0.598 nan 8.270 nan 0.000 0.445 189 W N 2.504 123.809 121.300 0.008 0.000 2.380 189 W HA -0.244 4.416 4.660 0.000 0.000 0.317 189 W C 1.484 178.091 176.519 0.147 0.000 1.196 189 W CA 1.541 58.948 57.345 0.102 0.000 1.307 189 W CB 0.078 29.544 29.460 0.010 0.000 1.157 189 W HN 0.007 nan 8.180 nan 0.000 0.483 190 K N 1.228 121.525 120.400 -0.171 0.000 2.032 190 K HA -0.240 4.080 4.320 0.000 0.000 0.209 190 K C 2.040 178.545 176.600 -0.159 0.000 1.048 190 K CA 2.261 58.383 56.287 -0.276 0.000 0.927 190 K CB -1.429 30.982 32.500 -0.149 0.000 0.712 190 K HN 0.102 nan 8.250 nan 0.000 0.441 191 S N 0.458 116.100 115.700 -0.097 0.000 2.584 191 S HA -0.118 4.352 4.470 0.000 0.000 0.240 191 S C -0.058 174.523 174.600 -0.032 0.000 0.975 191 S CA -0.066 58.082 58.200 -0.086 0.000 0.949 191 S CB -0.796 62.332 63.200 -0.121 0.000 0.761 191 S HN 0.420 nan 8.310 nan 0.000 0.536 192 H N 0.153 119.204 119.070 -0.031 0.000 2.524 192 H HA 0.425 4.981 4.556 0.000 0.000 0.353 192 H C 1.254 176.483 175.328 -0.165 0.000 1.136 192 H CA -1.060 54.921 56.048 -0.112 0.000 1.193 192 H CB 1.416 31.039 29.762 -0.232 0.000 1.558 192 H HN 0.096 nan 8.280 nan 0.000 0.515 193 R N 1.604 122.085 120.500 -0.031 0.000 2.075 193 R HA -0.003 4.337 4.340 0.000 0.000 0.226 193 R C -0.188 176.064 176.300 -0.080 0.000 1.114 193 R CA 1.154 57.211 56.100 -0.073 0.000 0.972 193 R CB 0.226 30.490 30.300 -0.061 0.000 0.869 193 R HN 0.504 nan 8.270 nan 0.000 0.437 194 S N -1.800 113.841 115.700 -0.099 0.000 2.651 194 S HA 0.569 5.039 4.470 0.000 0.000 0.279 194 S C -1.471 173.069 174.600 -0.101 0.000 1.148 194 S CA -0.928 57.261 58.200 -0.018 0.000 0.837 194 S CB 1.508 64.703 63.200 -0.007 0.000 1.138 194 S HN 0.205 nan 8.310 nan 0.000 0.478 195 Y N 0.841 121.286 120.300 0.242 0.000 2.361 195 Y HA 0.612 5.162 4.550 0.000 0.000 0.328 195 Y C 0.121 176.155 175.900 0.224 0.000 1.044 195 Y CA -0.334 57.958 58.100 0.320 0.000 1.085 195 Y CB 2.431 41.209 38.460 0.529 0.000 1.194 195 Y HN 1.043 nan 8.280 nan 0.000 0.438 196 S N 0.952 116.816 115.700 0.273 0.000 2.648 196 S HA 0.738 5.208 4.470 0.000 0.000 0.305 196 S C -1.138 173.374 174.600 -0.147 0.000 1.094 196 S CA -0.825 57.413 58.200 0.064 0.000 0.983 196 S CB 1.960 65.167 63.200 0.012 0.000 1.101 196 S HN 0.758 nan 8.310 nan 0.000 0.514 197 c N 2.338 120.709 118.600 -0.381 0.000 2.383 197 c HA 0.593 5.163 4.570 0.000 0.000 0.330 197 c C -0.666 173.186 174.090 -0.397 0.000 1.168 197 c CA -0.171 55.718 56.329 -0.734 0.000 1.374 197 c CB 0.042 41.949 42.510 -1.005 0.000 2.014 197 c HN 0.977 nan 8.230 nan 0.000 0.439 198 Q N 4.721 124.335 119.800 -0.311 0.000 2.333 198 Q HA 0.654 4.995 4.340 0.000 0.000 0.265 198 Q C -1.692 174.216 176.000 -0.153 0.000 0.989 198 Q CA -0.326 55.374 55.803 -0.171 0.000 0.842 198 Q CB 1.807 30.485 28.738 -0.100 0.000 1.262 198 Q HN 0.657 nan 8.270 nan 0.000 0.451 199 V N 4.309 124.144 119.914 -0.132 0.000 2.349 199 V HA 0.261 4.381 4.120 0.000 0.000 0.284 199 V C -0.352 175.699 176.094 -0.072 0.000 1.014 199 V CA -0.428 61.799 62.300 -0.121 0.000 0.826 199 V CB 1.782 33.500 31.823 -0.175 0.000 1.009 199 V HN 0.839 nan 8.190 nan 0.000 0.431 200 T N 4.744 119.276 114.554 -0.036 0.000 2.869 200 T HA 0.363 4.713 4.350 0.000 0.000 0.295 200 T C -0.337 174.403 174.700 0.067 0.000 0.987 200 T CA 0.070 62.173 62.100 0.006 0.000 1.109 200 T CB 0.075 68.944 68.868 0.003 0.000 0.932 200 T HN 0.698 nan 8.240 nan 0.000 0.518 201 H N 2.667 121.713 119.070 -0.041 0.000 3.243 201 H HA 0.082 4.638 4.556 0.000 0.000 0.330 201 H C -0.520 174.811 175.328 0.005 0.000 1.269 201 H CA -0.204 55.832 56.048 -0.020 0.000 1.632 201 H CB 0.359 30.101 29.762 -0.034 0.000 1.982 201 H HN 0.877 nan 8.280 nan 0.000 0.536 202 E N 3.185 123.264 120.200 -0.201 0.000 2.252 202 E HA -0.259 4.091 4.350 0.000 0.000 0.218 202 E C 0.907 177.484 176.600 -0.039 0.000 1.253 202 E CA 1.147 57.440 56.400 -0.179 0.000 0.705 202 E CB -1.351 28.170 29.700 -0.298 0.000 1.172 202 E HN 1.161 nan 8.360 nan 0.000 0.369 203 G N -0.341 108.450 108.800 -0.016 0.000 2.475 203 G HA2 -0.330 3.630 3.960 0.000 0.000 0.209 203 G HA3 -0.330 3.630 3.960 0.000 0.000 0.209 203 G C 0.274 175.187 174.900 0.021 0.000 1.127 203 G CA 0.356 45.459 45.100 0.004 0.000 0.681 203 G HN 0.857 nan 8.290 nan 0.000 0.517 204 S N 1.130 116.859 115.700 0.047 0.000 2.565 204 S HA 0.627 5.097 4.470 0.000 0.000 0.276 204 S C -0.053 174.571 174.600 0.041 0.000 1.326 204 S CA 1.239 59.469 58.200 0.050 0.000 1.045 204 S CB 1.198 64.443 63.200 0.075 0.000 0.918 204 S HN 0.857 nan 8.310 nan 0.000 0.505 205 T N 4.099 118.662 114.554 0.015 0.000 2.879 205 T HA 0.499 4.849 4.350 0.000 0.000 0.290 205 T C -1.130 173.557 174.700 -0.021 0.000 0.993 205 T CA -0.528 61.570 62.100 -0.004 0.000 0.975 205 T CB 1.437 70.301 68.868 -0.008 0.000 0.981 205 T HN 0.522 nan 8.240 nan 0.000 0.439 206 V N 3.034 122.922 119.914 -0.043 0.000 2.495 206 V HA 0.553 4.673 4.120 0.000 0.000 0.298 206 V C -0.121 175.927 176.094 -0.077 0.000 1.031 206 V CA -0.690 61.577 62.300 -0.056 0.000 0.871 206 V CB 1.761 33.547 31.823 -0.062 0.000 0.988 206 V HN 0.860 nan 8.190 nan 0.000 0.432 207 E N 4.106 124.265 120.200 -0.069 0.000 2.218 207 E HA 0.449 4.799 4.350 0.000 0.000 0.263 207 E C -1.315 175.239 176.600 -0.076 0.000 0.879 207 E CA -0.906 55.443 56.400 -0.085 0.000 0.762 207 E CB 1.441 31.102 29.700 -0.064 0.000 1.166 207 E HN 0.386 nan 8.360 nan 0.000 0.415 208 K N 2.675 123.013 120.400 -0.102 0.000 2.274 208 K HA 0.387 4.707 4.320 0.000 0.000 0.262 208 K C -0.829 175.742 176.600 -0.048 0.000 0.961 208 K CA -0.625 55.618 56.287 -0.073 0.000 0.833 208 K CB 1.866 34.316 32.500 -0.084 0.000 1.102 208 K HN 0.446 nan 8.250 nan 0.000 0.436 209 T N 1.207 115.757 114.554 -0.007 0.000 2.829 209 T HA 0.508 4.858 4.350 0.000 0.000 0.282 209 T C -0.244 174.506 174.700 0.083 0.000 0.990 209 T CA -0.627 61.497 62.100 0.040 0.000 1.028 209 T CB 1.661 70.544 68.868 0.024 0.000 0.951 209 T HN 0.153 nan 8.240 nan 0.000 0.460 210 V N 1.337 121.351 119.914 0.168 0.000 2.962 210 V HA 0.921 5.041 4.120 0.000 0.000 0.313 210 V C -0.892 175.388 176.094 0.308 0.000 1.099 210 V CA -0.643 61.808 62.300 0.252 0.000 0.971 210 V CB 2.112 34.129 31.823 0.325 0.000 1.028 210 V HN 1.171 nan 8.190 nan 0.000 0.430 211 A N 4.787 127.775 122.820 0.280 0.000 2.556 211 A HA 0.967 5.287 4.320 0.000 0.000 0.294 211 A C -3.107 174.483 177.584 0.010 0.000 1.091 211 A CA -1.595 50.512 52.037 0.116 0.000 0.704 211 A CB 2.025 21.044 19.000 0.032 0.000 1.300 211 A HN 0.602 nan 8.150 nan 0.000 0.406 212 P HA 0.405 nan 4.420 nan 0.000 0.271 212 P C -0.336 176.876 177.300 -0.147 0.000 1.226 212 P CA 0.488 63.275 63.100 -0.521 0.000 0.765 212 P CB 0.822 31.988 31.700 -0.890 0.000 0.835 213 T N 0.501 115.053 114.554 -0.003 0.000 2.754 213 T HA 0.489 4.839 4.350 0.000 0.000 0.296 213 T C -0.020 174.719 174.700 0.065 0.000 1.205 213 T CA -0.654 61.461 62.100 0.024 0.000 1.009 213 T CB 1.896 70.789 68.868 0.042 0.000 1.368 213 T HN 0.127 nan 8.240 nan 0.000 0.509 214 E N -0.820 119.411 120.200 0.052 0.000 2.872 214 E HA 0.424 4.774 4.350 0.000 0.000 0.221 214 E C 1.256 177.891 176.600 0.058 0.000 1.119 214 E CA 0.407 56.841 56.400 0.056 0.000 1.048 214 E CB -0.865 28.853 29.700 0.030 0.000 2.574 214 E HN 0.846 nan 8.360 nan 0.000 0.568 215 C N -0.334 118.991 119.300 0.041 0.000 5.885 215 C HA -0.171 4.289 4.460 0.000 0.000 0.328 215 C C 0.811 175.821 174.990 0.034 0.000 2.433 215 C CA 1.160 60.200 59.018 0.037 0.000 2.197 215 C CB -1.713 26.052 27.740 0.042 0.000 3.236 215 C HN 0.731 nan 8.230 nan 0.000 0.260 216 S N 0.000 115.726 115.700 0.043 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.225 58.200 0.041 0.000 1.107 216 S CB 0.000 63.219 63.200 0.032 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517