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 2uwa_1_A DATA FIRST_RESID -2 DATA SEQUENCE AYVQGPPSPG YYPSSQITSL GFDQGYTNLW GPQHQRVDQG SLTIWLDSTS DATA SEQUENCE GSGFKSINRY RSGYFGANIK LQSGYTAGVI TSFYLSNNQD YPGKHDEIDI DATA SEQUENCE EFLGTIPGKP YTLQTNVFIE GSGDYNIIGR EMRIHLWFDP TQDYHNYAIY DATA SEQUENCE WTPSEIIFFV DDVPIRRYPR KSDATFPLRP LWVYGSVWDA SSWATENGKY DATA SEQUENCE KADYRYQPFV GKYEDFKLGS cTVEAASScN PASVSPYGQL SQQQVAAMEW DATA SEQUENCE VQKNYMVYNY cDDPTRDHTL TPEc 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 -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.704 177.584 0.200 0.000 1.274 -2 A CA 0.000 52.111 52.037 0.123 0.000 0.836 -2 A CB 0.000 19.028 19.000 0.046 0.000 0.831 -1 Y N -0.687 119.644 120.300 0.052 0.000 2.609 -1 Y HA 0.778 5.900 4.550 0.954 0.000 0.342 -1 Y C -0.557 175.385 175.900 0.070 0.000 1.058 -1 Y CA -1.635 56.496 58.100 0.052 0.000 1.055 -1 Y CB 1.299 39.785 38.460 0.043 0.000 1.292 -1 Y HN 0.478 nan 8.280 nan 0.000 0.476 0 V N 3.229 123.234 119.914 0.152 0.000 2.397 0 V HA 0.115 4.805 4.120 0.950 0.000 0.262 0 V C -0.354 175.813 176.094 0.123 0.000 1.047 0 V CA -0.176 62.180 62.300 0.094 0.000 1.003 0 V CB 0.154 32.050 31.823 0.123 0.000 1.037 0 V HN 0.733 nan 8.190 nan 0.000 0.480 1 Q N 3.563 123.356 119.800 -0.012 0.000 2.322 1 Q HA 0.606 5.516 4.340 0.950 0.000 0.256 1 Q C 0.418 176.556 176.000 0.232 0.000 0.960 1 Q CA -0.109 55.732 55.803 0.064 0.000 0.934 1 Q CB 1.897 30.646 28.738 0.019 0.000 1.200 1 Q HN 0.894 nan 8.270 nan 0.000 0.435 2 G N 2.781 111.630 108.800 0.081 0.000 2.818 2 G HA2 0.634 5.164 3.960 0.950 0.000 0.286 2 G HA3 0.634 5.164 3.960 0.950 0.000 0.286 2 G C -2.816 171.531 174.900 -0.921 0.000 1.364 2 G CA -1.283 43.736 45.100 -0.135 0.000 0.938 2 G HN 0.335 nan 8.290 nan 0.000 0.490 3 P HA 0.262 nan 4.420 nan 0.000 0.272 3 P C -2.418 174.333 177.300 -0.915 0.000 1.223 3 P CA -0.888 61.105 63.100 -1.845 0.000 0.784 3 P CB 0.321 31.307 31.700 -1.190 0.000 0.923 4 P HA 0.019 nan 4.420 nan 0.000 0.272 4 P C 0.089 177.271 177.300 -0.195 0.000 1.223 4 P CA -0.045 62.844 63.100 -0.352 0.000 0.784 4 P CB 0.333 31.885 31.700 -0.248 0.000 0.923 5 S N 2.441 118.092 115.700 -0.082 0.000 2.546 5 S HA 0.078 5.118 4.470 0.950 0.000 0.290 5 S C -1.051 173.565 174.600 0.027 0.000 1.290 5 S CA -0.948 57.267 58.200 0.025 0.000 1.069 5 S CB -0.342 62.909 63.200 0.085 0.000 0.846 5 S HN 0.334 nan 8.310 nan 0.000 0.495 6 P HA 0.179 nan 4.420 nan 0.000 0.241 6 P C 1.032 178.300 177.300 -0.053 0.000 1.191 6 P CA 0.997 64.113 63.100 0.026 0.000 0.771 6 P CB -0.461 31.288 31.700 0.082 0.000 0.929 7 G N -1.025 107.709 108.800 -0.111 0.000 2.184 7 G HA2 -0.291 4.239 3.960 0.950 0.000 0.264 7 G HA3 -0.291 4.239 3.960 0.950 0.000 0.264 7 G C -0.248 174.435 174.900 -0.362 0.000 0.975 7 G CA 0.470 45.485 45.100 -0.141 0.000 0.642 7 G HN 0.537 nan 8.290 nan 0.000 0.536 8 Y N -0.846 118.893 120.300 -0.934 0.000 2.521 8 Y HA 0.576 5.698 4.550 0.952 0.000 0.332 8 Y C -1.526 173.702 175.900 -1.120 0.000 1.121 8 Y CA -2.194 55.360 58.100 -0.909 0.000 1.037 8 Y CB 1.074 39.301 38.460 -0.388 0.000 1.330 8 Y HN 0.194 nan 8.280 nan 0.000 0.452 9 Y N 6.728 126.501 120.300 -0.878 0.000 2.787 9 Y HA 0.366 5.483 4.550 0.945 0.000 0.352 9 Y C -2.144 173.255 175.900 -0.834 0.000 1.027 9 Y CA -2.307 55.427 58.100 -0.610 0.000 1.219 9 Y CB 1.043 39.293 38.460 -0.351 0.000 1.110 9 Y HN 0.447 nan 8.280 nan 0.000 0.614 10 P HA -0.271 nan 4.420 nan 0.000 0.216 10 P C 1.819 178.757 177.300 -0.605 0.000 1.154 10 P CA 2.450 65.139 63.100 -0.685 0.000 0.865 10 P CB 0.211 31.511 31.700 -0.668 0.000 0.789 11 S N -0.341 115.096 115.700 -0.439 0.000 2.400 11 S HA -0.173 4.868 4.470 0.950 0.000 0.232 11 S C 2.081 176.556 174.600 -0.208 0.000 1.025 11 S CA 1.783 59.821 58.200 -0.269 0.000 0.993 11 S CB -1.699 61.468 63.200 -0.055 0.000 0.808 11 S HN 0.312 nan 8.310 nan 0.000 0.478 12 S N 0.560 116.139 115.700 -0.201 0.000 2.481 12 S HA 0.051 5.092 4.470 0.950 0.000 0.231 12 S C 1.677 176.187 174.600 -0.150 0.000 0.996 12 S CA 0.313 58.421 58.200 -0.152 0.000 0.942 12 S CB -0.339 62.783 63.200 -0.130 0.000 0.768 12 S HN 0.455 nan 8.310 nan 0.000 0.520 13 Q N 0.427 120.105 119.800 -0.203 0.000 2.319 13 Q HA 0.454 5.364 4.340 0.950 0.000 0.202 13 Q C -0.187 175.736 176.000 -0.130 0.000 0.896 13 Q CA 0.167 55.882 55.803 -0.147 0.000 0.942 13 Q CB 0.275 28.931 28.738 -0.136 0.000 1.083 13 Q HN 0.638 nan 8.270 nan 0.000 0.510 14 I N 0.942 121.420 120.570 -0.152 0.000 2.465 14 I HA 0.185 4.926 4.170 0.950 0.000 0.291 14 I C -0.052 176.036 176.117 -0.048 0.000 1.014 14 I CA -0.669 60.564 61.300 -0.112 0.000 1.093 14 I CB 2.117 40.010 38.000 -0.180 0.000 1.267 14 I HN -0.258 nan 8.210 nan 0.000 0.431 15 T N 4.147 118.693 114.554 -0.014 0.000 2.871 15 T HA 0.031 4.951 4.350 0.950 0.000 0.296 15 T C 0.407 175.135 174.700 0.048 0.000 0.998 15 T CA 0.013 62.120 62.100 0.012 0.000 1.162 15 T CB 0.162 69.043 68.868 0.022 0.000 0.947 15 T HN 0.516 nan 8.240 nan 0.000 0.536 16 S N 3.568 119.294 115.700 0.044 0.000 2.528 16 S HA 0.361 5.401 4.470 0.950 0.000 0.277 16 S C 0.251 174.923 174.600 0.119 0.000 1.297 16 S CA -0.701 57.546 58.200 0.080 0.000 1.052 16 S CB 0.097 63.315 63.200 0.031 0.000 0.917 16 S HN 0.410 nan 8.310 nan 0.000 0.492 17 L N 1.999 123.347 121.223 0.208 0.000 2.330 17 L HA 0.680 5.590 4.340 0.950 0.000 0.271 17 L C 0.936 178.004 176.870 0.330 0.000 1.013 17 L CA -1.175 53.801 54.840 0.226 0.000 0.816 17 L CB 1.033 43.227 42.059 0.225 0.000 1.287 17 L HN 0.675 nan 8.230 nan 0.000 0.435 18 G N -0.392 108.555 108.800 0.245 0.000 2.503 18 G HA2 0.156 4.686 3.960 0.950 0.000 0.257 18 G HA3 0.156 4.686 3.960 0.950 0.000 0.257 18 G C 0.315 175.367 174.900 0.252 0.000 1.214 18 G CA -0.283 44.991 45.100 0.289 0.000 0.839 18 G HN 0.671 nan 8.290 nan 0.000 0.559 19 F N 0.852 120.853 119.950 0.086 0.000 2.087 19 F HA -0.224 4.872 4.527 0.949 0.000 0.299 19 F C 2.089 177.819 175.800 -0.117 0.000 1.100 19 F CA 2.450 60.270 58.000 -0.301 0.000 1.226 19 F CB 0.214 39.073 39.000 -0.234 0.000 0.983 19 F HN 0.400 nan 8.300 nan 0.000 0.479 20 D N -0.223 120.223 120.400 0.077 0.000 2.310 20 D HA -0.146 5.064 4.640 0.950 0.000 0.212 20 D C 2.066 178.316 176.300 -0.083 0.000 0.965 20 D CA 0.973 54.970 54.000 -0.006 0.000 0.879 20 D CB -0.327 40.540 40.800 0.112 0.000 0.921 20 D HN 0.572 nan 8.370 nan 0.000 0.510 21 Q N -0.565 119.204 119.800 -0.053 0.000 2.378 21 Q HA 0.069 4.979 4.340 0.950 0.000 0.205 21 Q C 1.758 177.693 176.000 -0.108 0.000 0.954 21 Q CA 0.962 56.740 55.803 -0.042 0.000 0.901 21 Q CB 0.426 29.177 28.738 0.021 0.000 0.981 21 Q HN 0.232 nan 8.270 nan 0.000 0.483 22 G N -1.385 107.278 108.800 -0.229 0.000 2.695 22 G HA2 0.176 4.706 3.960 0.950 0.000 0.205 22 G HA3 0.176 4.706 3.960 0.950 0.000 0.205 22 G C -0.205 174.234 174.900 -0.768 0.000 1.068 22 G CA -0.065 44.782 45.100 -0.422 0.000 0.842 22 G HN 0.083 nan 8.290 nan 0.000 0.628 23 Y N 0.175 120.100 120.300 -0.626 0.000 2.609 23 Y HA 0.625 5.745 4.550 0.951 0.000 0.342 23 Y C 0.117 175.577 175.900 -0.733 0.000 1.058 23 Y CA -0.813 56.838 58.100 -0.748 0.000 1.055 23 Y CB 2.180 39.889 38.460 -1.252 0.000 1.292 23 Y HN 0.067 nan 8.280 nan 0.000 0.476 24 T N -1.957 112.516 114.554 -0.135 0.000 2.883 24 T HA 0.404 5.325 4.350 0.950 0.000 0.296 24 T C -0.913 173.979 174.700 0.320 0.000 1.117 24 T CA -1.144 61.013 62.100 0.096 0.000 1.006 24 T CB 1.655 70.555 68.868 0.054 0.000 1.191 24 T HN 0.586 nan 8.240 nan 0.000 0.508 25 N N 0.162 119.056 118.700 0.322 0.000 2.458 25 N HA 0.188 5.498 4.740 0.950 0.000 0.258 25 N C 0.516 176.111 175.510 0.142 0.000 1.219 25 N CA -0.361 52.817 53.050 0.213 0.000 0.902 25 N CB 0.715 39.251 38.487 0.082 0.000 1.076 25 N HN 0.628 nan 8.380 nan 0.000 0.455 26 L N 4.226 125.525 121.223 0.126 0.000 2.349 26 L HA 0.485 5.395 4.340 0.950 0.000 0.200 26 L C -0.491 176.519 176.870 0.234 0.000 1.064 26 L CA 0.792 55.729 54.840 0.162 0.000 0.821 26 L CB -0.082 42.124 42.059 0.246 0.000 1.027 26 L HN 0.748 nan 8.230 nan 0.000 0.476 27 W N -1.852 119.459 121.300 0.019 0.000 3.075 27 W HA 0.536 5.766 4.660 0.950 0.000 0.334 27 W C 0.303 176.801 176.519 -0.035 0.000 1.243 27 W CA -1.020 56.313 57.345 -0.021 0.000 1.170 27 W CB 0.254 29.688 29.460 -0.043 0.000 1.452 27 W HN 0.308 nan 8.180 nan 0.000 0.572 28 G N 2.680 111.561 108.800 0.135 0.000 2.350 28 G HA2 -0.254 4.276 3.960 0.950 0.000 0.298 28 G HA3 -0.254 4.276 3.960 0.950 0.000 0.298 28 G C -0.950 173.827 174.900 -0.206 0.000 1.037 28 G CA 0.059 45.086 45.100 -0.122 0.000 1.074 28 G HN 0.490 nan 8.290 nan 0.000 0.511 29 P HA -0.146 nan 4.420 nan 0.000 0.220 29 P C 1.477 178.721 177.300 -0.092 0.000 1.148 29 P CA 1.257 64.307 63.100 -0.083 0.000 0.803 29 P CB 0.154 31.844 31.700 -0.017 0.000 0.782 30 Q N -1.456 118.315 119.800 -0.048 0.000 2.435 30 Q HA -0.094 4.816 4.340 0.950 0.000 0.207 30 Q C 0.779 176.744 176.000 -0.059 0.000 0.956 30 Q CA 0.727 56.548 55.803 0.031 0.000 0.917 30 Q CB -0.435 28.387 28.738 0.141 0.000 0.997 30 Q HN 0.493 nan 8.270 nan 0.000 0.497 31 H N -0.048 118.649 119.070 -0.621 0.000 2.524 31 H HA 0.232 5.358 4.556 0.950 0.000 0.299 31 H C -0.572 173.902 175.328 -1.423 0.000 1.074 31 H CA 0.049 55.205 56.048 -1.486 0.000 1.115 31 H CB 0.124 29.227 29.762 -1.098 0.000 1.522 31 H HN 0.162 nan 8.280 nan 0.000 0.543 32 Q N 1.241 120.631 119.800 -0.683 0.000 2.347 32 Q HA 0.464 5.374 4.340 0.950 0.000 0.271 32 Q C -1.010 174.913 176.000 -0.129 0.000 1.064 32 Q CA -1.159 54.424 55.803 -0.366 0.000 0.800 32 Q CB 2.231 30.787 28.738 -0.304 0.000 1.304 32 Q HN 0.423 nan 8.270 nan 0.000 0.438 33 R N 0.697 121.203 120.500 0.010 0.000 2.698 33 R HA 0.741 5.651 4.340 0.950 0.000 0.275 33 R C -1.711 174.558 176.300 -0.052 0.000 1.001 33 R CA -0.857 55.267 56.100 0.040 0.000 0.896 33 R CB 1.785 32.197 30.300 0.186 0.000 1.218 33 R HN 0.309 nan 8.270 nan 0.000 0.462 34 V N 1.878 121.756 119.914 -0.059 0.000 2.487 34 V HA 0.379 5.069 4.120 0.950 0.000 0.298 34 V C -0.918 175.189 176.094 0.021 0.000 1.028 34 V CA -0.669 61.599 62.300 -0.053 0.000 0.860 34 V CB 1.849 33.633 31.823 -0.064 0.000 0.991 34 V HN 0.789 nan 8.190 nan 0.000 0.427 35 D N 4.436 124.860 120.400 0.040 0.000 2.469 35 D HA 0.308 5.518 4.640 0.950 0.000 0.251 35 D C -0.098 176.232 176.300 0.049 0.000 1.173 35 D CA -0.252 53.774 54.000 0.043 0.000 0.882 35 D CB 1.707 42.531 40.800 0.039 0.000 1.129 35 D HN 0.655 nan 8.370 nan 0.000 0.549 36 Q N 0.901 120.731 119.800 0.050 0.000 2.435 36 Q HA -0.269 4.641 4.340 0.950 0.000 0.312 36 Q C 0.984 177.030 176.000 0.076 0.000 1.333 36 Q CA 0.736 56.570 55.803 0.052 0.000 0.883 36 Q CB -1.425 27.332 28.738 0.032 0.000 1.170 36 Q HN 1.015 nan 8.270 nan 0.000 0.443 37 G N -1.636 107.232 108.800 0.113 0.000 2.225 37 G HA2 -0.342 4.188 3.960 0.950 0.000 0.254 37 G HA3 -0.342 4.188 3.960 0.950 0.000 0.254 37 G C 0.181 175.231 174.900 0.250 0.000 0.988 37 G CA 0.209 45.421 45.100 0.187 0.000 0.625 37 G HN 0.458 nan 8.290 nan 0.000 0.527 38 S N 0.937 116.727 115.700 0.150 0.000 2.525 38 S HA 0.659 5.699 4.470 0.950 0.000 0.278 38 S C 0.038 174.713 174.600 0.125 0.000 1.234 38 S CA -0.532 57.750 58.200 0.137 0.000 1.058 38 S CB 1.832 65.058 63.200 0.043 0.000 0.983 38 S HN 0.497 nan 8.310 nan 0.000 0.495 39 L N 3.470 124.793 121.223 0.166 0.000 2.295 39 L HA 0.519 5.430 4.340 0.950 0.000 0.285 39 L C -0.753 176.203 176.870 0.144 0.000 1.035 39 L CA -0.155 54.696 54.840 0.018 0.000 0.806 39 L CB 1.443 43.461 42.059 -0.069 0.000 1.214 39 L HN 0.587 nan 8.230 nan 0.000 0.426 40 T N 6.317 120.942 114.554 0.117 0.000 2.812 40 T HA 0.551 5.471 4.350 0.950 0.000 0.282 40 T C -0.290 174.601 174.700 0.318 0.000 0.990 40 T CA -0.325 61.928 62.100 0.256 0.000 0.960 40 T CB 1.390 70.405 68.868 0.245 0.000 0.948 40 T HN 0.569 nan 8.240 nan 0.000 0.438 41 I N 0.065 120.859 120.570 0.374 0.000 2.785 41 I HA 1.018 5.758 4.170 0.950 0.000 0.302 41 I C -1.581 174.819 176.117 0.471 0.000 1.069 41 I CA -1.402 60.051 61.300 0.255 0.000 1.045 41 I CB 2.249 40.322 38.000 0.122 0.000 1.236 41 I HN 0.848 nan 8.210 nan 0.000 0.429 42 W N 4.226 125.613 121.300 0.145 0.000 3.137 42 W HA 0.733 5.962 4.660 0.948 0.000 0.324 42 W C -2.607 174.095 176.519 0.305 0.000 1.253 42 W CA -1.231 56.220 57.345 0.177 0.000 1.183 42 W CB 0.830 30.325 29.460 0.058 0.000 1.424 42 W HN 0.624 nan 8.180 nan 0.000 0.566 43 L N 3.901 125.476 121.223 0.587 0.000 2.307 43 L HA 0.719 5.629 4.340 0.950 0.000 0.284 43 L C -0.765 176.535 176.870 0.718 0.000 1.023 43 L CA -0.098 55.117 54.840 0.624 0.000 0.810 43 L CB 0.931 43.345 42.059 0.591 0.000 1.231 43 L HN 0.679 nan 8.230 nan 0.000 0.423 44 D N 0.900 121.715 120.400 0.692 0.000 2.798 44 D HA 0.306 5.517 4.640 0.950 0.000 0.308 44 D C 0.520 177.076 176.300 0.427 0.000 1.187 44 D CA 0.094 54.469 54.000 0.626 0.000 1.033 44 D CB 0.616 41.678 40.800 0.436 0.000 1.445 44 D HN 0.365 nan 8.370 nan 0.000 0.550 45 S N -1.662 114.093 115.700 0.092 0.000 2.474 45 S HA -0.147 4.893 4.470 0.950 0.000 0.235 45 S C 1.663 176.200 174.600 -0.106 0.000 0.997 45 S CA 1.634 59.592 58.200 -0.404 0.000 0.949 45 S CB -1.235 61.729 63.200 -0.394 0.000 0.766 45 S HN 0.729 nan 8.310 nan 0.000 0.517 46 T N -2.170 112.434 114.554 0.084 0.000 2.976 46 T HA 0.302 5.222 4.350 0.950 0.000 0.257 46 T C 0.690 175.425 174.700 0.058 0.000 1.051 46 T CA 0.542 62.692 62.100 0.084 0.000 1.141 46 T CB -0.137 68.817 68.868 0.145 0.000 0.881 46 T HN 0.426 nan 8.240 nan 0.000 0.461 47 S N -1.426 114.336 115.700 0.104 0.000 2.586 47 S HA 0.574 5.614 4.470 0.950 0.000 0.277 47 S C -0.106 174.595 174.600 0.169 0.000 1.131 47 S CA -0.395 57.817 58.200 0.021 0.000 0.848 47 S CB 0.922 63.922 63.200 -0.332 0.000 1.091 47 S HN 0.698 nan 8.310 nan 0.000 0.453 48 G N 1.079 110.096 108.800 0.363 0.000 2.574 48 G HA2 0.737 5.267 3.960 0.950 0.000 0.248 48 G HA3 0.737 5.267 3.960 0.950 0.000 0.248 48 G C -0.376 174.348 174.900 -0.293 0.000 1.422 48 G CA -0.128 45.160 45.100 0.313 0.000 1.051 48 G HN 1.091 nan 8.290 nan 0.000 0.560 49 S N -2.901 112.341 115.700 -0.762 0.000 2.565 49 S HA 0.711 5.751 4.470 0.950 0.000 0.269 49 S C -0.619 173.202 174.600 -1.299 0.000 1.153 49 S CA 0.113 57.558 58.200 -1.258 0.000 0.835 49 S CB 1.532 64.390 63.200 -0.571 0.000 1.122 49 S HN 1.630 nan 8.310 nan 0.000 0.462 50 G N 1.567 109.547 108.800 -1.367 0.000 2.720 50 G HA2 0.693 5.223 3.960 0.950 0.000 0.295 50 G HA3 0.693 5.223 3.960 0.950 0.000 0.295 50 G C -1.555 173.213 174.900 -0.220 0.000 1.437 50 G CA -0.626 44.097 45.100 -0.628 0.000 0.886 50 G HN 0.917 nan 8.290 nan 0.000 0.509 51 F N -0.510 119.412 119.950 -0.046 0.000 2.620 51 F HA 0.932 6.028 4.527 0.948 0.000 0.320 51 F C -0.527 175.329 175.800 0.094 0.000 1.069 51 F CA -1.483 56.553 58.000 0.061 0.000 0.953 51 F CB 2.504 41.602 39.000 0.163 0.000 1.322 51 F HN 0.594 nan 8.300 nan 0.000 0.479 52 K N 1.134 121.690 120.400 0.260 0.000 2.502 52 K HA 0.512 5.402 4.320 0.950 0.000 0.257 52 K C -1.051 175.614 176.600 0.107 0.000 0.938 52 K CA -0.712 55.532 56.287 -0.073 0.000 0.819 52 K CB 2.218 34.571 32.500 -0.245 0.000 1.333 52 K HN 1.033 nan 8.250 nan 0.000 0.434 53 S N 2.888 118.583 115.700 -0.007 0.000 2.572 53 S HA 0.115 5.155 4.470 0.950 0.000 0.279 53 S C 1.463 176.055 174.600 -0.015 0.000 1.341 53 S CA -0.490 57.612 58.200 -0.162 0.000 1.043 53 S CB 0.400 63.552 63.200 -0.079 0.000 0.887 53 S HN 0.617 nan 8.310 nan 0.000 0.516 54 I N 1.185 121.684 120.570 -0.118 0.000 2.286 54 I HA -0.111 4.629 4.170 0.950 0.000 0.248 54 I C 1.022 177.197 176.117 0.096 0.000 1.115 54 I CA 0.878 62.167 61.300 -0.018 0.000 1.392 54 I CB -0.265 37.679 38.000 -0.093 0.000 1.065 54 I HN 0.620 nan 8.210 nan 0.000 0.418 55 N N 0.835 119.496 118.700 -0.064 0.000 2.443 55 N HA 0.337 5.647 4.740 0.950 0.000 0.293 55 N C -0.501 174.537 175.510 -0.788 0.000 1.159 55 N CA -0.530 52.286 53.050 -0.390 0.000 0.904 55 N CB 1.807 39.938 38.487 -0.594 0.000 1.214 55 N HN 0.042 nan 8.380 nan 0.000 0.513 56 R N 1.067 120.841 120.500 -1.210 0.000 2.474 56 R HA 0.379 5.290 4.340 0.950 0.000 0.295 56 R C -1.262 174.505 176.300 -0.888 0.000 0.980 56 R CA -0.351 54.907 56.100 -1.404 0.000 0.934 56 R CB 0.625 29.930 30.300 -1.659 0.000 1.101 56 R HN 0.499 nan 8.270 nan 0.000 0.469 57 Y N 1.759 121.920 120.300 -0.231 0.000 2.524 57 Y HA 0.302 5.424 4.550 0.953 0.000 0.344 57 Y C 0.946 176.966 175.900 0.200 0.000 1.012 57 Y CA -0.847 57.295 58.100 0.071 0.000 1.068 57 Y CB 1.952 40.618 38.460 0.344 0.000 1.249 57 Y HN 0.585 nan 8.280 nan 0.000 0.468 58 R N -0.254 120.408 120.500 0.271 0.000 2.282 58 R HA 0.406 5.316 4.340 0.950 0.000 0.195 58 R C -0.454 175.599 176.300 -0.413 0.000 0.909 58 R CA 0.554 56.689 56.100 0.059 0.000 1.039 58 R CB 0.441 30.738 30.300 -0.005 0.000 1.015 58 R HN 0.531 nan 8.270 nan 0.000 0.513 59 S N -1.572 114.039 115.700 -0.149 0.000 2.611 59 S HA 0.730 5.770 4.470 0.950 0.000 0.270 59 S C -0.533 174.106 174.600 0.066 0.000 1.131 59 S CA -0.383 57.618 58.200 -0.331 0.000 0.826 59 S CB 1.632 64.599 63.200 -0.389 0.000 1.095 59 S HN 0.506 nan 8.310 nan 0.000 0.461 60 G N -0.126 108.653 108.800 -0.035 0.000 2.337 60 G HA2 0.379 4.910 3.960 0.950 0.000 0.298 60 G HA3 0.379 4.910 3.960 0.950 0.000 0.298 60 G C -2.317 172.354 174.900 -0.381 0.000 1.335 60 G CA -0.736 44.138 45.100 -0.376 0.000 0.875 60 G HN 1.447 nan 8.290 nan 0.000 0.579 61 Y N 0.399 120.418 120.300 -0.469 0.000 2.335 61 Y HA 0.730 5.847 4.550 0.946 0.000 0.339 61 Y C -0.996 174.632 175.900 -0.453 0.000 0.987 61 Y CA -1.009 57.011 58.100 -0.134 0.000 1.140 61 Y CB 0.828 39.345 38.460 0.096 0.000 1.173 61 Y HN 0.349 nan 8.280 nan 0.000 0.486 62 F N 5.022 124.962 119.950 -0.018 0.000 2.445 62 F HA 0.706 5.802 4.527 0.948 0.000 0.348 62 F C 0.404 176.337 175.800 0.220 0.000 1.125 62 F CA -0.734 57.385 58.000 0.197 0.000 0.983 62 F CB 1.731 40.874 39.000 0.239 0.000 1.198 62 F HN 0.641 nan 8.300 nan 0.000 0.436 63 G N 0.996 110.035 108.800 0.398 0.000 2.694 63 G HA2 0.873 5.403 3.960 0.950 0.000 0.290 63 G HA3 0.873 5.403 3.960 0.950 0.000 0.290 63 G C -2.007 172.950 174.900 0.095 0.000 1.386 63 G CA -0.966 44.233 45.100 0.165 0.000 0.872 63 G HN 0.884 nan 8.290 nan 0.000 0.475 64 A N -0.140 122.598 122.820 -0.136 0.000 2.612 64 A HA 0.719 5.609 4.320 0.950 0.000 0.293 64 A C -0.861 176.674 177.584 -0.081 0.000 1.075 64 A CA -0.846 51.083 52.037 -0.180 0.000 0.680 64 A CB 1.032 19.859 19.000 -0.289 0.000 1.279 64 A HN 0.661 nan 8.150 nan 0.000 0.411 65 N N 0.302 118.926 118.700 -0.127 0.000 2.444 65 N HA 0.576 5.886 4.740 0.950 0.000 0.271 65 N C -1.044 174.535 175.510 0.116 0.000 1.069 65 N CA 0.012 53.057 53.050 -0.008 0.000 0.965 65 N CB 0.839 39.262 38.487 -0.107 0.000 1.092 65 N HN 0.508 nan 8.380 nan 0.000 0.476 66 I N 1.530 122.225 120.570 0.207 0.000 2.647 66 I HA 0.331 5.071 4.170 0.950 0.000 0.295 66 I C -0.439 175.586 176.117 -0.153 0.000 1.078 66 I CA -0.748 60.523 61.300 -0.047 0.000 1.048 66 I CB 2.288 40.133 38.000 -0.259 0.000 1.239 66 I HN 0.341 nan 8.210 nan 0.000 0.421 67 K N 6.299 126.417 120.400 -0.470 0.000 2.397 67 K HA 0.693 5.583 4.320 0.950 0.000 0.253 67 K C -1.541 174.771 176.600 -0.480 0.000 0.932 67 K CA -0.533 55.408 56.287 -0.575 0.000 0.795 67 K CB 1.728 33.614 32.500 -1.022 0.000 1.159 67 K HN 0.537 nan 8.250 nan 0.000 0.424 68 L N 2.129 123.074 121.223 -0.465 0.000 2.365 68 L HA 0.438 5.348 4.340 0.950 0.000 0.267 68 L C 0.085 176.835 176.870 -0.201 0.000 1.033 68 L CA -1.062 53.521 54.840 -0.429 0.000 0.802 68 L CB 1.380 42.950 42.059 -0.815 0.000 1.267 68 L HN 0.650 nan 8.230 nan 0.000 0.457 69 Q N 0.616 120.392 119.800 -0.040 0.000 2.243 69 Q HA 0.318 5.228 4.340 0.950 0.000 0.252 69 Q C -0.362 175.716 176.000 0.130 0.000 0.909 69 Q CA -0.597 55.239 55.803 0.055 0.000 0.922 69 Q CB 1.629 30.445 28.738 0.130 0.000 1.215 69 Q HN 0.740 nan 8.270 nan 0.000 0.427 70 S N 2.566 118.306 115.700 0.067 0.000 2.661 70 S HA 0.834 5.874 4.470 0.950 0.000 0.265 70 S C 0.662 175.271 174.600 0.015 0.000 1.225 70 S CA 0.000 58.232 58.200 0.053 0.000 0.986 70 S CB 0.952 64.161 63.200 0.016 0.000 1.008 70 S HN 1.248 nan 8.310 nan 0.000 0.565 71 G N 0.201 108.975 108.800 -0.043 0.000 2.553 71 G HA2 -0.265 4.265 3.960 0.950 0.000 0.242 71 G HA3 -0.265 4.265 3.960 0.950 0.000 0.242 71 G C -0.561 174.243 174.900 -0.160 0.000 1.277 71 G CA 0.015 45.061 45.100 -0.090 0.000 0.910 71 G HN 1.373 nan 8.290 nan 0.000 0.576 72 Y N 2.284 122.354 120.300 -0.384 0.000 2.531 72 Y HA 0.448 5.569 4.550 0.953 0.000 0.347 72 Y C 1.651 177.421 175.900 -0.218 0.000 1.024 72 Y CA 1.194 59.016 58.100 -0.463 0.000 1.306 72 Y CB 0.827 38.724 38.460 -0.939 0.000 1.149 72 Y HN 0.886 nan 8.280 nan 0.000 0.527 73 T N 2.193 116.489 114.554 -0.430 0.000 3.337 73 T HA 0.523 5.444 4.350 0.950 0.000 0.299 73 T C 0.313 174.647 174.700 -0.610 0.000 0.998 73 T CA -0.135 61.758 62.100 -0.345 0.000 0.948 73 T CB -0.401 68.362 68.868 -0.175 0.000 1.170 73 T HN 0.696 nan 8.240 nan 0.000 0.508 74 A N 0.481 122.774 122.820 -0.879 0.000 2.531 74 A HA 0.562 5.452 4.320 0.950 0.000 0.236 74 A C 1.776 179.077 177.584 -0.472 0.000 1.062 74 A CA 0.599 52.225 52.037 -0.684 0.000 0.760 74 A CB -0.926 17.625 19.000 -0.749 0.000 0.995 74 A HN 1.644 nan 8.150 nan 0.000 0.501 75 G N 0.010 108.553 108.800 -0.428 0.000 2.253 75 G HA2 -0.116 4.414 3.960 0.950 0.000 0.251 75 G HA3 -0.116 4.414 3.960 0.950 0.000 0.251 75 G C 0.602 175.171 174.900 -0.551 0.000 0.998 75 G CA 0.746 45.583 45.100 -0.439 0.000 0.621 75 G HN 2.314 nan 8.290 nan 0.000 0.524 76 V N 1.598 121.179 119.914 -0.554 0.000 2.427 76 V HA 0.779 5.469 4.120 0.950 0.000 0.286 76 V C 0.241 176.082 176.094 -0.423 0.000 1.034 76 V CA -1.126 60.865 62.300 -0.515 0.000 0.893 76 V CB 1.329 32.840 31.823 -0.519 0.000 0.982 76 V HN 0.310 nan 8.190 nan 0.000 0.452 77 I N 5.516 125.771 120.570 -0.525 0.000 2.377 77 I HA 0.430 5.170 4.170 0.950 0.000 0.293 77 I C 0.024 176.139 176.117 -0.003 0.000 0.987 77 I CA -0.323 60.771 61.300 -0.344 0.000 1.185 77 I CB 2.148 39.782 38.000 -0.610 0.000 1.341 77 I HN 0.618 nan 8.210 nan 0.000 0.455 78 T N 4.309 118.984 114.554 0.202 0.000 2.779 78 T HA 0.447 5.367 4.350 0.950 0.000 0.280 78 T C -0.168 174.841 174.700 0.516 0.000 0.987 78 T CA -0.660 61.666 62.100 0.377 0.000 0.966 78 T CB 1.291 70.320 68.868 0.268 0.000 0.933 78 T HN 0.716 nan 8.240 nan 0.000 0.442 79 S N 2.280 118.351 115.700 0.619 0.000 2.599 79 S HA 0.861 5.901 4.470 0.950 0.000 0.294 79 S C -1.293 173.781 174.600 0.790 0.000 1.094 79 S CA -0.907 57.666 58.200 0.622 0.000 0.931 79 S CB 1.723 65.294 63.200 0.619 0.000 1.093 79 S HN 0.564 nan 8.310 nan 0.000 0.488 80 F N 2.786 123.056 119.950 0.533 0.000 2.653 80 F HA 0.648 5.748 4.527 0.955 0.000 0.327 80 F C -1.601 174.479 175.800 0.467 0.000 1.195 80 F CA -0.603 57.692 58.000 0.492 0.000 0.993 80 F CB 1.234 40.551 39.000 0.528 0.000 1.259 80 F HN 0.858 nan 8.300 nan 0.000 0.478 81 Y N 4.360 124.516 120.300 -0.239 0.000 2.638 81 Y HA 0.799 5.918 4.550 0.948 0.000 0.335 81 Y C -2.236 173.562 175.900 -0.170 0.000 1.155 81 Y CA -1.994 56.039 58.100 -0.112 0.000 1.046 81 Y CB 1.188 39.672 38.460 0.039 0.000 1.303 81 Y HN 0.413 nan 8.280 nan 0.000 0.460 82 L N 2.425 123.645 121.223 -0.006 0.000 2.334 82 L HA 0.830 5.741 4.340 0.950 0.000 0.276 82 L C -0.208 176.737 176.870 0.125 0.000 1.014 82 L CA -0.857 53.913 54.840 -0.117 0.000 0.815 82 L CB 1.867 43.682 42.059 -0.407 0.000 1.268 82 L HN 0.827 nan 8.230 nan 0.000 0.428 83 S N 0.923 116.765 115.700 0.236 0.000 2.565 83 S HA 0.473 5.514 4.470 0.950 0.000 0.269 83 S C -0.997 173.810 174.600 0.344 0.000 1.153 83 S CA -0.663 57.701 58.200 0.273 0.000 0.835 83 S CB 1.542 64.863 63.200 0.202 0.000 1.122 83 S HN 0.798 nan 8.310 nan 0.000 0.462 84 N N 1.658 120.534 118.700 0.294 0.000 2.377 84 N HA 0.151 5.462 4.740 0.950 0.000 0.259 84 N C 0.436 176.050 175.510 0.173 0.000 1.332 84 N CA -0.465 52.781 53.050 0.327 0.000 0.877 84 N CB -0.510 38.216 38.487 0.398 0.000 1.299 84 N HN 0.583 nan 8.380 nan 0.000 0.501 85 N N 0.860 119.516 118.700 -0.072 0.000 2.272 85 N HA -0.152 5.158 4.740 0.950 0.000 0.185 85 N C 0.919 176.326 175.510 -0.171 0.000 1.014 85 N CA 0.992 53.867 53.050 -0.293 0.000 0.870 85 N CB 0.209 38.180 38.487 -0.859 0.000 0.975 85 N HN 0.461 nan 8.380 nan 0.000 0.433 86 Q N -0.305 119.409 119.800 -0.144 0.000 2.297 86 Q HA -0.073 4.838 4.340 0.950 0.000 0.204 86 Q C 0.649 176.571 176.000 -0.130 0.000 0.962 86 Q CA 0.795 56.508 55.803 -0.149 0.000 0.879 86 Q CB 0.222 28.843 28.738 -0.195 0.000 0.947 86 Q HN 0.448 nan 8.270 nan 0.000 0.462 87 D N -0.677 119.633 120.400 -0.149 0.000 2.262 87 D HA -0.030 5.181 4.640 0.950 0.000 0.212 87 D C 0.067 176.035 176.300 -0.553 0.000 0.964 87 D CA 0.866 54.633 54.000 -0.389 0.000 0.875 87 D CB 0.337 40.776 40.800 -0.601 0.000 0.996 87 D HN 0.280 nan 8.370 nan 0.000 0.497 88 Y N 1.225 121.571 120.300 0.075 0.000 2.495 88 Y HA 0.275 5.395 4.550 0.950 0.000 0.362 88 Y C -2.262 173.669 175.900 0.051 0.000 0.956 88 Y CA -2.286 55.856 58.100 0.069 0.000 1.127 88 Y CB 0.966 39.483 38.460 0.096 0.000 1.173 88 Y HN -0.177 nan 8.280 nan 0.000 0.639 89 P HA 0.024 nan 4.420 nan 0.000 0.264 89 P C 1.070 178.406 177.300 0.060 0.000 1.193 89 P CA 1.556 64.669 63.100 0.022 0.000 0.763 89 P CB 1.282 32.963 31.700 -0.031 0.000 0.810 90 G N 2.646 111.487 108.800 0.069 0.000 2.199 90 G HA2 -0.279 4.252 3.960 0.950 0.000 0.254 90 G HA3 -0.279 4.252 3.960 0.950 0.000 0.254 90 G C 0.322 175.276 174.900 0.091 0.000 0.982 90 G CA 0.491 45.630 45.100 0.064 0.000 0.632 90 G HN 0.682 nan 8.290 nan 0.000 0.529 91 K N 0.885 121.368 120.400 0.139 0.000 3.200 91 K HA 0.245 5.135 4.320 0.950 0.000 0.179 91 K C 0.105 176.779 176.600 0.124 0.000 1.153 91 K CA -0.561 55.776 56.287 0.084 0.000 0.836 91 K CB -0.007 32.523 32.500 0.050 0.000 1.051 91 K HN 0.642 nan 8.250 nan 0.000 0.594 92 H N -1.081 118.015 119.070 0.043 0.000 2.693 92 H HA 0.500 5.626 4.556 0.950 0.000 0.348 92 H C -1.132 174.226 175.328 0.050 0.000 1.222 92 H CA -0.608 55.493 56.048 0.088 0.000 1.270 92 H CB 1.480 31.292 29.762 0.084 0.000 1.798 92 H HN 0.124 nan 8.280 nan 0.000 0.592 93 D N 0.172 120.643 120.400 0.118 0.000 2.269 93 D HA 0.368 5.578 4.640 0.950 0.000 0.244 93 D C -0.525 175.846 176.300 0.117 0.000 0.992 93 D CA -0.449 53.557 54.000 0.010 0.000 0.894 93 D CB 2.873 43.664 40.800 -0.015 0.000 1.248 93 D HN 0.629 nan 8.370 nan 0.000 0.468 94 E N 0.690 120.919 120.200 0.049 0.000 2.375 94 E HA 0.489 5.409 4.350 0.950 0.000 0.280 94 E C -1.594 175.005 176.600 -0.000 0.000 0.972 94 E CA -0.582 55.894 56.400 0.126 0.000 0.782 94 E CB 1.908 31.797 29.700 0.314 0.000 1.229 94 E HN 0.327 nan 8.360 nan 0.000 0.439 95 I N 3.203 123.763 120.570 -0.017 0.000 2.468 95 I HA 0.356 5.096 4.170 0.950 0.000 0.285 95 I C -1.126 175.087 176.117 0.161 0.000 1.039 95 I CA -0.762 60.524 61.300 -0.024 0.000 1.074 95 I CB 1.706 39.579 38.000 -0.211 0.000 1.228 95 I HN 0.304 nan 8.210 nan 0.000 0.436 96 D N 7.509 128.046 120.400 0.227 0.000 2.362 96 D HA 0.566 5.776 4.640 0.950 0.000 0.247 96 D C -0.474 175.994 176.300 0.280 0.000 1.050 96 D CA -0.237 53.911 54.000 0.247 0.000 0.839 96 D CB 3.139 44.021 40.800 0.137 0.000 1.283 96 D HN 0.298 nan 8.370 nan 0.000 0.477 97 I N 1.608 122.353 120.570 0.292 0.000 2.362 97 I HA 0.213 4.953 4.170 0.950 0.000 0.289 97 I C -0.114 176.008 176.117 0.008 0.000 0.994 97 I CA -0.440 60.929 61.300 0.115 0.000 1.158 97 I CB 1.395 39.517 38.000 0.203 0.000 1.315 97 I HN 0.079 nan 8.210 nan 0.000 0.451 98 E N 6.090 126.196 120.200 -0.157 0.000 2.241 98 E HA 0.383 5.303 4.350 0.950 0.000 0.263 98 E C -1.444 174.998 176.600 -0.263 0.000 0.882 98 E CA -0.614 55.741 56.400 -0.074 0.000 0.769 98 E CB 2.136 31.904 29.700 0.114 0.000 1.185 98 E HN 0.315 nan 8.360 nan 0.000 0.415 99 F N 3.239 123.204 119.950 0.025 0.000 2.413 99 F HA 0.237 5.329 4.527 0.941 0.000 0.359 99 F C 0.231 176.053 175.800 0.037 0.000 1.122 99 F CA -0.655 57.337 58.000 -0.013 0.000 1.160 99 F CB 0.420 39.324 39.000 -0.160 0.000 1.146 99 F HN 0.200 nan 8.300 nan 0.000 0.514 100 L N 4.275 125.604 121.223 0.178 0.000 2.278 100 L HA 0.387 5.298 4.340 0.950 0.000 0.287 100 L C 1.052 177.906 176.870 -0.026 0.000 1.072 100 L CA -0.630 54.200 54.840 -0.017 0.000 0.819 100 L CB 0.338 42.352 42.059 -0.075 0.000 1.176 100 L HN 0.740 nan 8.230 nan 0.000 0.435 101 G N 1.914 110.612 108.800 -0.170 0.000 2.720 101 G HA2 0.275 4.806 3.960 0.950 0.000 0.237 101 G HA3 0.275 4.806 3.960 0.950 0.000 0.237 101 G C -0.119 174.457 174.900 -0.540 0.000 1.239 101 G CA 0.048 44.940 45.100 -0.348 0.000 0.847 101 G HN 0.556 nan 8.290 nan 0.000 0.593 102 T N -0.937 113.168 114.554 -0.748 0.000 2.778 102 T HA 0.600 5.520 4.350 0.950 0.000 0.293 102 T C -0.427 173.815 174.700 -0.763 0.000 1.144 102 T CA -0.512 61.166 62.100 -0.703 0.000 1.010 102 T CB 1.060 69.480 68.868 -0.746 0.000 1.325 102 T HN 0.846 nan 8.240 nan 0.000 0.515 103 I N -0.222 119.938 120.570 -0.684 0.000 2.797 103 I HA 0.737 5.477 4.170 0.950 0.000 0.307 103 I C -2.796 173.067 176.117 -0.423 0.000 1.033 103 I CA -3.169 57.734 61.300 -0.661 0.000 1.071 103 I CB 1.792 39.342 38.000 -0.749 0.000 1.255 103 I HN 0.334 nan 8.210 nan 0.000 0.445 104 P HA 0.156 nan 4.420 nan 0.000 0.265 104 P C 0.745 177.932 177.300 -0.188 0.000 1.193 104 P CA 0.963 63.943 63.100 -0.201 0.000 0.765 104 P CB 0.689 32.312 31.700 -0.129 0.000 0.823 105 G N 1.762 110.464 108.800 -0.162 0.000 2.195 105 G HA2 -0.242 4.288 3.960 0.950 0.000 0.246 105 G HA3 -0.242 4.288 3.960 0.950 0.000 0.246 105 G C 0.045 174.844 174.900 -0.167 0.000 0.984 105 G CA -0.148 44.869 45.100 -0.140 0.000 0.633 105 G HN 0.551 nan 8.290 nan 0.000 0.525 106 K N 1.596 121.863 120.400 -0.222 0.000 2.292 106 K HA 0.522 5.412 4.320 0.950 0.000 0.257 106 K C -2.410 174.033 176.600 -0.261 0.000 0.940 106 K CA -2.009 54.137 56.287 -0.236 0.000 0.811 106 K CB 2.675 35.027 32.500 -0.247 0.000 1.120 106 K HN 0.054 nan 8.250 nan 0.000 0.428 107 P HA 0.010 nan 4.420 nan 0.000 0.274 107 P C -0.754 176.474 177.300 -0.120 0.000 1.231 107 P CA -0.219 62.740 63.100 -0.234 0.000 0.790 107 P CB 0.456 31.932 31.700 -0.374 0.000 0.951 108 Y N 0.221 120.470 120.300 -0.084 0.000 2.652 108 Y HA 0.038 5.156 4.550 0.947 0.000 0.344 108 Y C 1.346 177.334 175.900 0.146 0.000 1.254 108 Y CA 1.394 59.489 58.100 -0.009 0.000 1.480 108 Y CB 0.157 38.600 38.460 -0.028 0.000 1.345 108 Y HN 0.236 nan 8.280 nan 0.000 0.617 109 T N 5.117 119.853 114.554 0.304 0.000 2.797 109 T HA 0.398 5.318 4.350 0.950 0.000 0.279 109 T C -0.948 173.837 174.700 0.141 0.000 0.991 109 T CA -0.737 61.477 62.100 0.189 0.000 0.979 109 T CB 0.694 69.605 68.868 0.071 0.000 0.943 109 T HN 0.477 nan 8.240 nan 0.000 0.444 110 L N 3.834 125.088 121.223 0.053 0.000 2.265 110 L HA 0.506 5.416 4.340 0.950 0.000 0.289 110 L C -0.162 176.644 176.870 -0.105 0.000 1.033 110 L CA -0.566 54.218 54.840 -0.093 0.000 0.814 110 L CB 1.099 43.104 42.059 -0.090 0.000 1.203 110 L HN 0.622 nan 8.230 nan 0.000 0.423 111 Q N 3.485 123.208 119.800 -0.128 0.000 2.271 111 Q HA 0.423 5.333 4.340 0.950 0.000 0.258 111 Q C -0.858 175.043 176.000 -0.165 0.000 0.936 111 Q CA -0.672 55.079 55.803 -0.086 0.000 0.909 111 Q CB 1.575 30.320 28.738 0.012 0.000 1.253 111 Q HN 0.715 nan 8.270 nan 0.000 0.440 112 T N 1.217 115.617 114.554 -0.255 0.000 2.855 112 T HA 0.624 5.544 4.350 0.950 0.000 0.281 112 T C -0.458 174.021 174.700 -0.368 0.000 1.007 112 T CA -0.807 60.999 62.100 -0.489 0.000 1.009 112 T CB 1.505 69.689 68.868 -1.141 0.000 0.983 112 T HN 0.535 nan 8.240 nan 0.000 0.455 113 N N 0.559 119.078 118.700 -0.301 0.000 2.494 113 N HA 0.611 5.921 4.740 0.950 0.000 0.270 113 N C -1.944 173.331 175.510 -0.392 0.000 1.285 113 N CA -0.594 52.225 53.050 -0.385 0.000 0.812 113 N CB 2.534 40.798 38.487 -0.371 0.000 1.557 113 N HN 0.608 nan 8.380 nan 0.000 0.487 114 V N 2.114 121.602 119.914 -0.710 0.000 2.686 114 V HA 0.609 5.299 4.120 0.950 0.000 0.306 114 V C -1.134 174.423 176.094 -0.895 0.000 1.065 114 V CA -0.601 61.302 62.300 -0.661 0.000 0.894 114 V CB 1.434 32.776 31.823 -0.802 0.000 1.004 114 V HN 0.507 nan 8.190 nan 0.000 0.424 115 F N 4.469 124.267 119.950 -0.253 0.000 2.532 115 F HA 0.809 5.906 4.527 0.951 0.000 0.321 115 F C -0.360 175.303 175.800 -0.228 0.000 1.089 115 F CA -0.753 57.100 58.000 -0.244 0.000 0.926 115 F CB 2.083 40.913 39.000 -0.284 0.000 1.168 115 F HN 0.240 nan 8.300 nan 0.000 0.459 116 I N 1.790 122.362 120.570 0.003 0.000 2.569 116 I HA 0.296 5.036 4.170 0.950 0.000 0.290 116 I C -0.459 175.644 176.117 -0.023 0.000 1.088 116 I CA -0.879 60.407 61.300 -0.022 0.000 1.047 116 I CB 1.767 39.778 38.000 0.017 0.000 1.237 116 I HN 0.508 nan 8.210 nan 0.000 0.421 117 E N 4.654 124.828 120.200 -0.042 0.000 2.165 117 E HA -0.277 4.644 4.350 0.950 0.000 0.203 117 E C 1.123 177.700 176.600 -0.038 0.000 1.335 117 E CA 1.189 57.566 56.400 -0.039 0.000 0.708 117 E CB -1.072 28.619 29.700 -0.015 0.000 1.105 117 E HN 1.233 nan 8.360 nan 0.000 0.346 118 G N -0.591 108.156 108.800 -0.088 0.000 2.194 118 G HA2 -0.402 4.128 3.960 0.950 0.000 0.236 118 G HA3 -0.402 4.128 3.960 0.950 0.000 0.236 118 G C 0.943 175.796 174.900 -0.078 0.000 0.987 118 G CA 1.066 46.118 45.100 -0.080 0.000 0.635 118 G HN 0.871 nan 8.290 nan 0.000 0.520 119 S N -0.108 115.568 115.700 -0.039 0.000 2.500 119 S HA 0.292 5.332 4.470 0.950 0.000 0.239 119 S C 1.949 176.565 174.600 0.026 0.000 0.989 119 S CA 1.563 59.786 58.200 0.037 0.000 0.951 119 S CB 0.020 63.279 63.200 0.099 0.000 0.759 119 S HN 1.618 nan 8.310 nan 0.000 0.523 120 G N -0.176 108.466 108.800 -0.264 0.000 3.453 120 G HA2 0.246 4.776 3.960 0.950 0.000 0.263 120 G HA3 0.246 4.776 3.960 0.950 0.000 0.263 120 G C 0.611 175.202 174.900 -0.516 0.000 1.060 120 G CA -0.085 44.500 45.100 -0.859 0.000 0.793 120 G HN 0.399 nan 8.290 nan 0.000 0.532 121 D N -0.577 119.676 120.400 -0.245 0.000 2.468 121 D HA 0.068 5.278 4.640 0.950 0.000 0.243 121 D C 1.111 177.425 176.300 0.024 0.000 0.994 121 D CA 0.644 54.603 54.000 -0.068 0.000 0.932 121 D CB 0.559 41.366 40.800 0.011 0.000 1.078 121 D HN 0.283 nan 8.370 nan 0.000 0.473 122 Y N 0.631 120.865 120.300 -0.109 0.000 3.105 122 Y HA 0.203 5.324 4.550 0.951 0.000 0.216 122 Y C -0.198 175.654 175.900 -0.080 0.000 0.943 122 Y CA -0.116 57.934 58.100 -0.085 0.000 1.535 122 Y CB 0.051 38.475 38.460 -0.059 0.000 1.475 122 Y HN -0.275 nan 8.280 nan 0.000 0.435 123 N N 2.163 120.745 118.700 -0.198 0.000 2.439 123 N HA 0.218 5.529 4.740 0.950 0.000 0.243 123 N C -1.360 174.070 175.510 -0.134 0.000 1.088 123 N CA 0.105 53.003 53.050 -0.254 0.000 0.940 123 N CB -0.368 38.042 38.487 -0.128 0.000 1.180 123 N HN 0.323 nan 8.380 nan 0.000 0.505 124 I N 4.055 124.530 120.570 -0.158 0.000 2.371 124 I HA 0.227 4.967 4.170 0.950 0.000 0.290 124 I C 0.185 176.282 176.117 -0.032 0.000 1.028 124 I CA -0.369 60.869 61.300 -0.102 0.000 1.345 124 I CB 0.789 38.694 38.000 -0.160 0.000 1.407 124 I HN 0.382 nan 8.210 nan 0.000 0.501 125 I N 6.339 126.933 120.570 0.040 0.000 2.371 125 I HA 0.306 5.046 4.170 0.950 0.000 0.282 125 I C 0.793 176.929 176.117 0.032 0.000 1.031 125 I CA -0.324 60.998 61.300 0.035 0.000 1.180 125 I CB 1.157 39.179 38.000 0.036 0.000 1.336 125 I HN 0.602 nan 8.210 nan 0.000 0.467 126 G N 5.103 113.889 108.800 -0.022 0.000 2.467 126 G HA2 0.383 4.913 3.960 0.950 0.000 0.257 126 G HA3 0.383 4.913 3.960 0.950 0.000 0.257 126 G C 0.221 174.852 174.900 -0.448 0.000 1.227 126 G CA -0.467 44.541 45.100 -0.153 0.000 0.835 126 G HN 0.659 nan 8.290 nan 0.000 0.556 127 R N 1.195 121.230 120.500 -0.775 0.000 2.834 127 R HA 0.152 5.062 4.340 0.950 0.000 0.362 127 R C -0.681 175.110 176.300 -0.847 0.000 1.147 127 R CA -0.362 54.868 56.100 -1.451 0.000 1.125 127 R CB 0.798 30.438 30.300 -1.101 0.000 1.361 127 R HN 0.559 nan 8.270 nan 0.000 0.598 128 E N 1.577 121.581 120.200 -0.327 0.000 2.313 128 E HA 0.206 5.126 4.350 0.950 0.000 0.276 128 E C -0.325 176.424 176.600 0.248 0.000 1.031 128 E CA 0.116 56.511 56.400 -0.009 0.000 0.857 128 E CB 1.264 31.018 29.700 0.091 0.000 1.040 128 E HN 0.099 nan 8.360 nan 0.000 0.408 129 M N 2.948 122.610 119.600 0.103 0.000 2.326 129 M HA 0.446 5.496 4.480 0.950 0.000 0.306 129 M C -1.368 174.967 176.300 0.059 0.000 1.054 129 M CA -0.542 54.829 55.300 0.117 0.000 0.922 129 M CB 1.286 33.915 32.600 0.047 0.000 1.632 129 M HN 0.457 nan 8.290 nan 0.000 0.436 130 R N 5.257 125.823 120.500 0.109 0.000 2.599 130 R HA 0.761 5.671 4.340 0.950 0.000 0.295 130 R C -0.896 175.401 176.300 -0.005 0.000 0.963 130 R CA -0.698 55.424 56.100 0.036 0.000 0.883 130 R CB 2.268 32.597 30.300 0.050 0.000 1.171 130 R HN 0.824 nan 8.270 nan 0.000 0.450 131 I N -2.265 118.287 120.570 -0.029 0.000 2.934 131 I HA 0.530 5.270 4.170 0.950 0.000 0.306 131 I C -0.489 175.587 176.117 -0.068 0.000 1.110 131 I CA -1.153 60.144 61.300 -0.005 0.000 1.019 131 I CB 2.207 40.296 38.000 0.149 0.000 1.227 131 I HN 0.426 nan 8.210 nan 0.000 0.434 132 H N 3.230 122.403 119.070 0.173 0.000 2.509 132 H HA 0.632 5.754 4.556 0.943 0.000 0.359 132 H C -0.646 174.733 175.328 0.085 0.000 1.253 132 H CA -0.454 55.675 56.048 0.135 0.000 1.373 132 H CB 1.749 31.613 29.762 0.171 0.000 1.555 132 H HN 0.461 nan 8.280 nan 0.000 0.586 133 L N 0.486 121.681 121.223 -0.046 0.000 2.334 133 L HA 0.175 5.085 4.340 0.950 0.000 0.272 133 L C 0.385 176.905 176.870 -0.584 0.000 1.020 133 L CA -0.795 53.633 54.840 -0.688 0.000 0.812 133 L CB 1.416 42.691 42.059 -1.306 0.000 1.264 133 L HN 0.745 nan 8.230 nan 0.000 0.439 134 W N 1.387 122.323 121.300 -0.606 0.000 3.438 134 W HA 0.376 5.201 4.660 0.275 0.000 0.322 134 W C -0.316 176.229 176.519 0.044 0.000 1.261 134 W CA -0.856 56.343 57.345 -0.243 0.000 1.788 134 W CB -0.700 28.652 29.460 -0.179 0.000 1.065 134 W HN 0.203 nan 8.180 nan 0.000 0.715 135 F N -1.711 118.090 119.950 -0.248 0.000 2.745 135 F HA 0.451 5.421 4.527 0.739 0.000 0.316 135 F C -0.878 174.807 175.800 -0.193 0.000 1.155 135 F CA -2.158 55.732 58.000 -0.183 0.000 0.937 135 F CB 0.757 39.566 39.000 -0.318 0.000 1.361 135 F HN -0.301 nan 8.300 nan 0.000 0.472 136 D N 2.556 123.039 120.400 0.139 0.000 2.380 136 D HA 0.335 5.546 4.640 0.950 0.000 0.230 136 D C -1.788 174.593 176.300 0.135 0.000 1.154 136 D CA -2.543 51.492 54.000 0.059 0.000 0.859 136 D CB 1.484 42.327 40.800 0.072 0.000 1.045 136 D HN 0.331 nan 8.370 nan 0.000 0.495 137 P HA -0.046 nan 4.420 nan 0.000 0.242 137 P C 0.931 178.163 177.300 -0.114 0.000 1.197 137 P CA 0.596 63.694 63.100 -0.003 0.000 0.765 137 P CB 0.045 31.586 31.700 -0.265 0.000 0.936 138 T N -5.005 109.506 114.554 -0.072 0.000 3.044 138 T HA 0.085 5.005 4.350 0.950 0.000 0.250 138 T C 1.630 176.294 174.700 -0.059 0.000 1.081 138 T CA 0.259 62.307 62.100 -0.088 0.000 1.040 138 T CB -0.286 68.576 68.868 -0.010 0.000 0.962 138 T HN -0.098 nan 8.240 nan 0.000 0.506 139 Q N 0.677 120.478 119.800 0.003 0.000 2.402 139 Q HA 0.341 5.251 4.340 0.950 0.000 0.206 139 Q C -0.103 175.888 176.000 -0.015 0.000 0.919 139 Q CA 0.545 56.352 55.803 0.006 0.000 0.923 139 Q CB 0.342 29.107 28.738 0.046 0.000 1.048 139 Q HN 0.580 nan 8.270 nan 0.000 0.515 140 D N -1.881 118.510 120.400 -0.015 0.000 2.671 140 D HA 0.174 5.384 4.640 0.950 0.000 0.273 140 D C -1.429 174.802 176.300 -0.116 0.000 1.264 140 D CA -0.679 53.276 54.000 -0.076 0.000 0.788 140 D CB 0.680 41.413 40.800 -0.111 0.000 1.324 140 D HN -0.211 nan 8.370 nan 0.000 0.424 141 Y N 1.268 121.471 120.300 -0.162 0.000 2.425 141 Y HA 0.278 5.396 4.550 0.946 0.000 0.331 141 Y C 0.804 176.481 175.900 -0.372 0.000 1.157 141 Y CA 0.601 58.600 58.100 -0.170 0.000 1.372 141 Y CB 0.582 38.937 38.460 -0.175 0.000 1.253 141 Y HN 0.123 nan 8.280 nan 0.000 0.536 142 H N 1.302 120.322 119.070 -0.084 0.000 2.747 142 H HA 0.178 5.296 4.556 0.937 0.000 0.371 142 H C -0.926 174.163 175.328 -0.399 0.000 1.161 142 H CA -1.184 54.651 56.048 -0.354 0.000 1.167 142 H CB 1.958 31.335 29.762 -0.642 0.000 1.732 142 H HN 0.594 nan 8.280 nan 0.000 0.544 143 N N 1.297 119.801 118.700 -0.326 0.000 2.497 143 N HA 0.100 5.410 4.740 0.950 0.000 0.271 143 N C -1.669 173.601 175.510 -0.400 0.000 1.142 143 N CA 0.082 53.005 53.050 -0.213 0.000 0.965 143 N CB 0.438 38.881 38.487 -0.074 0.000 1.077 143 N HN 0.296 nan 8.380 nan 0.000 0.462 144 Y N 1.354 121.754 120.300 0.168 0.000 2.492 144 Y HA 0.727 5.849 4.550 0.953 0.000 0.346 144 Y C -0.154 175.854 175.900 0.180 0.000 0.997 144 Y CA -1.053 57.196 58.100 0.247 0.000 1.025 144 Y CB 2.145 40.787 38.460 0.303 0.000 1.263 144 Y HN 0.691 nan 8.280 nan 0.000 0.454 145 A N 2.477 125.560 122.820 0.439 0.000 2.594 145 A HA 0.849 5.740 4.320 0.950 0.000 0.295 145 A C -1.829 176.001 177.584 0.410 0.000 1.071 145 A CA -0.663 51.537 52.037 0.272 0.000 0.685 145 A CB 1.239 20.106 19.000 -0.222 0.000 1.285 145 A HN 0.688 nan 8.150 nan 0.000 0.405 146 I N 1.592 122.374 120.570 0.353 0.000 2.389 146 I HA 0.319 5.059 4.170 0.950 0.000 0.288 146 I C -1.196 175.135 176.117 0.356 0.000 0.999 146 I CA -0.479 60.979 61.300 0.264 0.000 1.129 146 I CB 1.572 39.706 38.000 0.225 0.000 1.288 146 I HN 0.714 nan 8.210 nan 0.000 0.444 147 Y N 7.127 127.576 120.300 0.249 0.000 2.331 147 Y HA 0.475 5.596 4.550 0.952 0.000 0.338 147 Y C -1.374 174.767 175.900 0.402 0.000 0.992 147 Y CA -0.763 57.554 58.100 0.363 0.000 1.121 147 Y CB 1.246 40.023 38.460 0.527 0.000 1.184 147 Y HN 0.605 nan 8.280 nan 0.000 0.469 148 W N 8.204 129.371 121.300 -0.221 0.000 2.756 148 W HA 0.569 5.798 4.660 0.949 0.000 0.333 148 W C -1.639 174.777 176.519 -0.172 0.000 1.025 148 W CA -0.648 56.639 57.345 -0.096 0.000 1.246 148 W CB 1.236 30.731 29.460 0.057 0.000 1.358 148 W HN 0.750 nan 8.180 nan 0.000 0.444 149 T N 2.407 116.727 114.554 -0.389 0.000 2.864 149 T HA 0.544 5.464 4.350 0.950 0.000 0.289 149 T C -2.427 172.151 174.700 -0.202 0.000 1.082 149 T CA -1.943 59.896 62.100 -0.435 0.000 1.009 149 T CB 2.200 70.916 68.868 -0.254 0.000 1.234 149 T HN 0.119 nan 8.240 nan 0.000 0.526 150 P HA 0.018 nan 4.420 nan 0.000 0.231 150 P C 1.168 178.375 177.300 -0.156 0.000 1.158 150 P CA 0.823 63.898 63.100 -0.041 0.000 0.763 150 P CB -0.015 31.641 31.700 -0.074 0.000 0.805 151 S N -2.201 113.421 115.700 -0.131 0.000 2.524 151 S HA 0.118 5.158 4.470 0.950 0.000 0.222 151 S C 0.493 174.988 174.600 -0.174 0.000 1.040 151 S CA -0.330 57.746 58.200 -0.206 0.000 0.915 151 S CB -0.174 62.984 63.200 -0.070 0.000 0.831 151 S HN 0.264 nan 8.310 nan 0.000 0.492 152 E N -0.132 120.152 120.200 0.139 0.000 2.401 152 E HA 0.565 5.485 4.350 0.950 0.000 0.280 152 E C -1.790 175.185 176.600 0.625 0.000 1.039 152 E CA -1.058 55.580 56.400 0.397 0.000 0.814 152 E CB 0.775 30.655 29.700 0.300 0.000 1.275 152 E HN 0.232 nan 8.360 nan 0.000 0.448 153 I N 1.727 122.676 120.570 0.632 0.000 2.433 153 I HA 0.479 5.219 4.170 0.950 0.000 0.292 153 I C -0.617 175.682 176.117 0.302 0.000 1.001 153 I CA -0.919 60.620 61.300 0.397 0.000 1.119 153 I CB 1.555 39.689 38.000 0.223 0.000 1.289 153 I HN 0.424 nan 8.210 nan 0.000 0.438 154 I N 5.541 126.252 120.570 0.235 0.000 2.533 154 I HA 0.383 5.124 4.170 0.950 0.000 0.290 154 I C -1.077 175.018 176.117 -0.035 0.000 1.056 154 I CA -0.448 60.935 61.300 0.138 0.000 1.057 154 I CB 1.794 39.879 38.000 0.142 0.000 1.240 154 I HN 0.276 nan 8.210 nan 0.000 0.423 155 F N 5.302 125.292 119.950 0.068 0.000 2.420 155 F HA 0.562 5.657 4.527 0.947 0.000 0.342 155 F C -0.337 175.466 175.800 0.005 0.000 1.113 155 F CA -0.414 57.676 58.000 0.151 0.000 1.059 155 F CB 0.998 40.101 39.000 0.171 0.000 1.128 155 F HN 0.143 nan 8.300 nan 0.000 0.475 156 F N 1.666 121.888 119.950 0.452 0.000 2.532 156 F HA 0.714 5.806 4.527 0.942 0.000 0.321 156 F C -0.638 175.401 175.800 0.398 0.000 1.089 156 F CA -1.137 57.097 58.000 0.390 0.000 0.926 156 F CB 2.033 41.236 39.000 0.337 0.000 1.168 156 F HN -0.009 nan 8.300 nan 0.000 0.459 157 V N 2.129 122.393 119.914 0.584 0.000 2.482 157 V HA 0.271 4.961 4.120 0.950 0.000 0.295 157 V C -0.885 175.441 176.094 0.387 0.000 1.026 157 V CA -1.130 61.417 62.300 0.410 0.000 0.856 157 V CB 1.415 33.529 31.823 0.485 0.000 1.001 157 V HN 0.807 nan 8.190 nan 0.000 0.424 158 D N 3.524 124.013 120.400 0.149 0.000 2.689 158 D HA -0.187 5.023 4.640 0.950 0.000 0.237 158 D C 0.683 177.131 176.300 0.246 0.000 1.148 158 D CA 1.400 55.484 54.000 0.141 0.000 0.656 158 D CB -0.675 40.222 40.800 0.161 0.000 1.050 158 D HN 0.924 nan 8.370 nan 0.000 0.426 159 D N -2.727 117.841 120.400 0.280 0.000 3.077 159 D HA -0.206 5.004 4.640 0.950 0.000 0.217 159 D C 0.019 176.613 176.300 0.490 0.000 1.162 159 D CA 0.989 55.168 54.000 0.299 0.000 0.943 159 D CB -0.941 39.962 40.800 0.173 0.000 1.122 159 D HN 0.336 nan 8.370 nan 0.000 0.413 160 V N 1.630 121.850 119.914 0.511 0.000 2.383 160 V HA 0.292 4.982 4.120 0.950 0.000 0.275 160 V C -1.902 174.440 176.094 0.413 0.000 1.036 160 V CA -1.247 61.305 62.300 0.420 0.000 0.889 160 V CB 1.560 33.572 31.823 0.315 0.000 0.985 160 V HN -0.123 nan 8.190 nan 0.000 0.459 161 P HA 0.232 nan 4.420 nan 0.000 0.276 161 P C 0.660 178.020 177.300 0.100 0.000 1.235 161 P CA -0.006 63.015 63.100 -0.132 0.000 0.772 161 P CB 0.703 32.258 31.700 -0.241 0.000 0.871 162 I N 0.579 121.248 120.570 0.165 0.000 3.854 162 I HA 0.387 5.128 4.170 0.950 0.000 0.312 162 I C 0.599 176.828 176.117 0.188 0.000 1.273 162 I CA 0.177 61.618 61.300 0.235 0.000 1.298 162 I CB 0.370 38.563 38.000 0.322 0.000 1.071 162 I HN 0.175 nan 8.210 nan 0.000 0.428 163 R N 1.570 122.195 120.500 0.209 0.000 2.579 163 R HA 0.467 5.378 4.340 0.950 0.000 0.260 163 R C -1.554 174.942 176.300 0.326 0.000 1.103 163 R CA -0.656 55.597 56.100 0.256 0.000 0.942 163 R CB 1.939 32.381 30.300 0.237 0.000 1.251 163 R HN 0.241 nan 8.270 nan 0.000 0.450 164 R N 3.316 123.984 120.500 0.280 0.000 2.534 164 R HA 0.290 5.200 4.340 0.950 0.000 0.301 164 R C -1.898 174.623 176.300 0.367 0.000 0.961 164 R CA -0.542 55.734 56.100 0.294 0.000 0.871 164 R CB 1.319 31.732 30.300 0.187 0.000 1.170 164 R HN 0.666 nan 8.270 nan 0.000 0.446 165 Y N 7.089 127.571 120.300 0.303 0.000 2.712 165 Y HA 0.429 5.549 4.550 0.949 0.000 0.328 165 Y C -2.339 173.776 175.900 0.358 0.000 0.995 165 Y CA -2.373 55.920 58.100 0.321 0.000 1.283 165 Y CB 1.217 39.895 38.460 0.363 0.000 1.092 165 Y HN 0.513 nan 8.280 nan 0.000 0.519 166 P HA 0.144 nan 4.420 nan 0.000 0.277 166 P C -0.831 176.406 177.300 -0.104 0.000 1.240 166 P CA -0.499 62.612 63.100 0.017 0.000 0.798 166 P CB 1.185 32.862 31.700 -0.037 0.000 0.979 167 R N 2.438 122.737 120.500 -0.336 0.000 2.343 167 R HA 0.074 4.985 4.340 0.950 0.000 0.326 167 R C 0.880 177.040 176.300 -0.234 0.000 1.055 167 R CA 0.180 55.942 56.100 -0.562 0.000 0.961 167 R CB 0.070 29.711 30.300 -1.099 0.000 0.978 167 R HN 0.403 nan 8.270 nan 0.000 0.443 168 K N 1.277 121.610 120.400 -0.111 0.000 2.365 168 K HA 0.080 4.970 4.320 0.950 0.000 0.195 168 K C -0.070 176.519 176.600 -0.020 0.000 1.079 168 K CA 0.438 56.685 56.287 -0.066 0.000 0.979 168 K CB 0.789 33.253 32.500 -0.060 0.000 0.929 168 K HN 0.681 nan 8.250 nan 0.000 0.523 169 S N -0.483 115.235 115.700 0.029 0.000 2.547 169 S HA 0.215 5.255 4.470 0.950 0.000 0.270 169 S C -0.409 174.260 174.600 0.115 0.000 1.150 169 S CA -0.792 57.441 58.200 0.055 0.000 0.850 169 S CB 1.611 64.847 63.200 0.061 0.000 1.118 169 S HN -0.128 nan 8.310 nan 0.000 0.461 170 D N 1.787 122.247 120.400 0.100 0.000 2.123 170 D HA 0.002 5.212 4.640 0.950 0.000 0.196 170 D C 2.154 178.550 176.300 0.160 0.000 0.992 170 D CA 2.104 56.187 54.000 0.138 0.000 0.833 170 D CB -0.540 40.315 40.800 0.092 0.000 0.954 170 D HN 0.766 nan 8.370 nan 0.000 0.455 171 A N -0.012 122.881 122.820 0.122 0.000 2.067 171 A HA -0.088 4.802 4.320 0.950 0.000 0.219 171 A C 1.975 179.645 177.584 0.143 0.000 1.158 171 A CA 1.949 54.052 52.037 0.110 0.000 0.661 171 A CB -0.517 18.532 19.000 0.082 0.000 0.801 171 A HN 0.356 nan 8.150 nan 0.000 0.452 172 T N -4.959 109.714 114.554 0.199 0.000 3.176 172 T HA 0.498 5.419 4.350 0.950 0.000 0.263 172 T C -0.278 174.679 174.700 0.428 0.000 1.021 172 T CA -0.390 61.868 62.100 0.263 0.000 0.905 172 T CB -0.440 68.576 68.868 0.247 0.000 1.057 172 T HN 0.155 nan 8.240 nan 0.000 0.558 173 F N 2.075 122.154 119.950 0.216 0.000 2.561 173 F HA 0.562 5.658 4.527 0.949 0.000 0.313 173 F C -2.988 172.946 175.800 0.223 0.000 1.126 173 F CA -2.612 55.558 58.000 0.283 0.000 0.918 173 F CB 2.163 41.314 39.000 0.252 0.000 1.199 173 F HN -0.172 nan 8.300 nan 0.000 0.444 174 P HA 0.239 nan 4.420 nan 0.000 0.270 174 P C -0.074 177.410 177.300 0.308 0.000 1.242 174 P CA 0.401 63.455 63.100 -0.077 0.000 0.768 174 P CB 0.507 32.010 31.700 -0.329 0.000 0.820 175 L N 2.880 124.298 121.223 0.324 0.000 3.069 175 L HA 0.302 5.212 4.340 0.950 0.000 0.271 175 L C 0.899 177.945 176.870 0.293 0.000 1.201 175 L CA 0.077 55.136 54.840 0.366 0.000 1.015 175 L CB 0.174 42.400 42.059 0.277 0.000 1.371 175 L HN 0.262 nan 8.230 nan 0.000 0.574 176 R N -0.168 120.520 120.500 0.313 0.000 2.892 176 R HA 0.520 5.430 4.340 0.950 0.000 0.265 176 R C -2.570 173.974 176.300 0.407 0.000 1.025 176 R CA -1.905 54.357 56.100 0.271 0.000 0.982 176 R CB 1.038 31.409 30.300 0.118 0.000 1.185 176 R HN -0.255 nan 8.270 nan 0.000 0.484 177 P HA 0.061 nan 4.420 nan 0.000 0.268 177 P C -0.918 176.495 177.300 0.189 0.000 1.208 177 P CA 0.272 63.554 63.100 0.304 0.000 0.777 177 P CB 0.525 32.290 31.700 0.109 0.000 0.875 178 L N 1.426 122.696 121.223 0.078 0.000 2.409 178 L HA 0.526 5.436 4.340 0.950 0.000 0.262 178 L C -0.720 176.067 176.870 -0.139 0.000 0.992 178 L CA -0.732 54.067 54.840 -0.068 0.000 0.817 178 L CB 1.663 43.485 42.059 -0.394 0.000 1.350 178 L HN 0.399 nan 8.230 nan 0.000 0.411 179 W N 0.971 122.237 121.300 -0.057 0.000 2.509 179 W HA 0.647 5.877 4.660 0.949 0.000 0.351 179 W C -0.455 175.839 176.519 -0.376 0.000 1.107 179 W CA -0.598 56.626 57.345 -0.202 0.000 1.264 179 W CB 1.106 30.350 29.460 -0.360 0.000 1.312 179 W HN -0.026 nan 8.180 nan 0.000 0.608 180 V N 2.109 121.903 119.914 -0.200 0.000 2.481 180 V HA 0.426 5.117 4.120 0.950 0.000 0.286 180 V C -0.900 174.856 176.094 -0.564 0.000 1.042 180 V CA -0.976 61.124 62.300 -0.334 0.000 0.928 180 V CB 0.296 32.081 31.823 -0.063 0.000 0.986 180 V HN 0.423 nan 8.190 nan 0.000 0.462 181 Y N 1.237 121.152 120.300 -0.642 0.000 2.581 181 Y HA 0.827 5.946 4.550 0.949 0.000 0.345 181 Y C 0.494 175.720 175.900 -1.122 0.000 1.036 181 Y CA -0.637 56.906 58.100 -0.928 0.000 1.042 181 Y CB 2.675 40.319 38.460 -1.360 0.000 1.289 181 Y HN 0.814 nan 8.280 nan 0.000 0.471 182 G N 0.195 108.210 108.800 -1.308 0.000 2.690 182 G HA2 0.655 5.185 3.960 0.950 0.000 0.293 182 G HA3 0.655 5.185 3.960 0.950 0.000 0.293 182 G C -1.475 173.160 174.900 -0.441 0.000 1.399 182 G CA -0.755 43.875 45.100 -0.784 0.000 0.890 182 G HN 0.871 nan 8.290 nan 0.000 0.485 183 S N -1.633 114.191 115.700 0.207 0.000 2.611 183 S HA 0.757 5.797 4.470 0.950 0.000 0.268 183 S C -1.625 173.279 174.600 0.506 0.000 1.156 183 S CA -0.764 57.623 58.200 0.311 0.000 0.817 183 S CB 1.831 65.297 63.200 0.444 0.000 1.122 183 S HN 1.142 nan 8.310 nan 0.000 0.466 184 V N 2.790 122.972 119.914 0.448 0.000 2.531 184 V HA 0.842 5.533 4.120 0.950 0.000 0.301 184 V C -0.857 175.583 176.094 0.576 0.000 1.034 184 V CA -0.301 62.279 62.300 0.466 0.000 0.865 184 V CB 1.257 33.306 31.823 0.377 0.000 0.995 184 V HN 1.005 nan 8.190 nan 0.000 0.424 185 W N 2.421 123.876 121.300 0.257 0.000 3.074 185 W HA 0.556 5.786 4.660 0.951 0.000 0.332 185 W C -1.653 174.948 176.519 0.136 0.000 1.253 185 W CA -1.070 56.437 57.345 0.268 0.000 1.180 185 W CB 1.563 31.211 29.460 0.313 0.000 1.445 185 W HN 0.539 nan 8.180 nan 0.000 0.573 186 D N 1.652 122.187 120.400 0.226 0.000 2.365 186 D HA 0.434 5.644 4.640 0.950 0.000 0.237 186 D C 0.052 176.229 176.300 -0.205 0.000 1.190 186 D CA -0.037 53.945 54.000 -0.030 0.000 0.867 186 D CB 1.022 41.949 40.800 0.211 0.000 1.050 186 D HN 0.487 nan 8.370 nan 0.000 0.491 187 A N 3.180 125.569 122.820 -0.718 0.000 2.965 187 A HA 0.201 5.091 4.320 0.950 0.000 0.304 187 A C 1.700 178.919 177.584 -0.609 0.000 1.214 187 A CA -0.400 51.135 52.037 -0.836 0.000 0.977 187 A CB 0.014 18.036 19.000 -1.630 0.000 1.127 187 A HN 0.447 nan 8.150 nan 0.000 0.572 188 S N -0.269 115.248 115.700 -0.305 0.000 2.420 188 S HA -0.172 4.868 4.470 0.950 0.000 0.237 188 S C 2.268 176.780 174.600 -0.146 0.000 1.023 188 S CA 1.682 59.753 58.200 -0.214 0.000 0.991 188 S CB -0.117 63.036 63.200 -0.078 0.000 0.792 188 S HN 0.748 nan 8.310 nan 0.000 0.488 189 S N 0.289 115.956 115.700 -0.054 0.000 2.387 189 S HA -0.127 4.913 4.470 0.950 0.000 0.230 189 S C 1.338 176.024 174.600 0.143 0.000 1.035 189 S CA 1.670 59.923 58.200 0.089 0.000 1.014 189 S CB -0.220 63.125 63.200 0.241 0.000 0.836 189 S HN 0.923 nan 8.310 nan 0.000 0.466 190 W N -1.649 119.612 121.300 -0.064 0.000 1.952 190 W HA 0.528 5.758 4.660 0.949 0.000 0.236 190 W C 1.428 177.890 176.519 -0.095 0.000 0.880 190 W CA 0.324 57.627 57.345 -0.071 0.000 1.095 190 W CB -0.514 28.914 29.460 -0.053 0.000 0.933 190 W HN 0.211 nan 8.180 nan 0.000 0.553 191 A N 2.299 124.628 122.820 -0.817 0.000 1.877 191 A HA 0.012 4.902 4.320 0.950 0.000 0.216 191 A C 1.031 178.392 177.584 -0.372 0.000 1.186 191 A CA 1.995 53.490 52.037 -0.902 0.000 0.620 191 A CB -1.045 17.351 19.000 -1.008 0.000 0.822 191 A HN 0.101 nan 8.150 nan 0.000 0.443 192 T N 1.114 115.510 114.554 -0.262 0.000 2.788 192 T HA 0.425 5.345 4.350 0.950 0.000 0.296 192 T C -0.739 173.958 174.700 -0.005 0.000 1.009 192 T CA -0.375 61.641 62.100 -0.140 0.000 0.949 192 T CB 1.013 69.775 68.868 -0.178 0.000 0.946 192 T HN 0.375 nan 8.240 nan 0.000 0.453 193 E N 3.144 123.359 120.200 0.024 0.000 2.269 193 E HA -0.227 4.693 4.350 0.950 0.000 0.223 193 E C 0.041 176.644 176.600 0.005 0.000 1.244 193 E CA 0.234 56.662 56.400 0.046 0.000 0.713 193 E CB -1.578 28.201 29.700 0.131 0.000 1.178 193 E HN 0.882 nan 8.360 nan 0.000 0.370 194 N N -1.550 117.164 118.700 0.023 0.000 2.721 194 N HA -0.272 5.038 4.740 0.950 0.000 0.249 194 N C 0.898 176.423 175.510 0.026 0.000 1.072 194 N CA 2.083 55.164 53.050 0.053 0.000 0.710 194 N CB -1.568 36.933 38.487 0.023 0.000 0.993 194 N HN 0.860 nan 8.380 nan 0.000 0.547 195 G N -0.688 108.103 108.800 -0.015 0.000 2.175 195 G HA2 -0.412 4.118 3.960 0.950 0.000 0.244 195 G HA3 -0.412 4.118 3.960 0.950 0.000 0.244 195 G C 0.774 175.617 174.900 -0.096 0.000 0.982 195 G CA 1.057 46.131 45.100 -0.044 0.000 0.641 195 G HN 0.625 nan 8.290 nan 0.000 0.527 196 K N -0.534 119.768 120.400 -0.162 0.000 2.057 196 K HA 0.027 4.917 4.320 0.950 0.000 0.207 196 K C 0.345 176.634 176.600 -0.518 0.000 1.049 196 K CA 1.079 57.142 56.287 -0.374 0.000 0.931 196 K CB -0.115 32.061 32.500 -0.540 0.000 0.714 196 K HN 0.478 nan 8.250 nan 0.000 0.440 197 Y N 0.857 121.122 120.300 -0.059 0.000 2.335 197 Y HA 0.371 5.493 4.550 0.952 0.000 0.338 197 Y C -0.315 175.541 175.900 -0.073 0.000 0.977 197 Y CA -1.032 57.042 58.100 -0.043 0.000 1.114 197 Y CB 1.833 40.227 38.460 -0.110 0.000 1.182 197 Y HN -0.220 nan 8.280 nan 0.000 0.463 198 K N 1.391 121.874 120.400 0.137 0.000 2.306 198 K HA 0.811 5.702 4.320 0.950 0.000 0.236 198 K C -0.563 176.093 176.600 0.093 0.000 1.013 198 K CA -1.308 55.006 56.287 0.046 0.000 0.857 198 K CB 1.643 34.166 32.500 0.039 0.000 1.214 198 K HN 0.727 nan 8.250 nan 0.000 0.449 199 A N 1.328 124.125 122.820 -0.039 0.000 2.540 199 A HA 0.004 4.895 4.320 0.950 0.000 0.239 199 A C -0.443 177.142 177.584 0.001 0.000 1.061 199 A CA 0.501 52.444 52.037 -0.156 0.000 0.758 199 A CB -0.070 18.696 19.000 -0.389 0.000 0.991 199 A HN 0.632 nan 8.150 nan 0.000 0.502 200 D N 1.824 122.274 120.400 0.085 0.000 2.440 200 D HA 0.314 5.524 4.640 0.950 0.000 0.252 200 D C -0.301 176.132 176.300 0.221 0.000 1.180 200 D CA -0.318 53.763 54.000 0.135 0.000 0.894 200 D CB 0.362 41.172 40.800 0.016 0.000 1.111 200 D HN 0.459 nan 8.370 nan 0.000 0.544 201 Y N 2.073 122.534 120.300 0.268 0.000 2.632 201 Y HA 0.068 5.189 4.550 0.952 0.000 0.301 201 Y C 2.244 178.175 175.900 0.052 0.000 1.172 201 Y CA 0.323 58.584 58.100 0.268 0.000 1.328 201 Y CB 0.180 38.769 38.460 0.215 0.000 1.016 201 Y HN 0.261 nan 8.280 nan 0.000 0.529 202 R N -0.885 119.616 120.500 0.002 0.000 2.159 202 R HA -0.182 4.728 4.340 0.950 0.000 0.237 202 R C 0.628 176.701 176.300 -0.378 0.000 1.131 202 R CA 1.402 57.346 56.100 -0.260 0.000 0.982 202 R CB -0.361 29.648 30.300 -0.485 0.000 0.868 202 R HN 0.464 nan 8.270 nan 0.000 0.453 203 Y N 1.339 121.624 120.300 -0.025 0.000 2.461 203 Y HA 0.042 5.164 4.550 0.953 0.000 0.277 203 Y C 0.952 176.546 175.900 -0.511 0.000 1.182 203 Y CA -0.661 57.368 58.100 -0.118 0.000 1.276 203 Y CB -0.020 38.498 38.460 0.098 0.000 1.087 203 Y HN 0.130 nan 8.280 nan 0.000 0.519 204 Q N 2.200 121.752 119.800 -0.412 0.000 2.454 204 Q HA 0.233 5.144 4.340 0.950 0.000 0.247 204 Q C -2.407 173.387 176.000 -0.343 0.000 1.028 204 Q CA -1.858 53.577 55.803 -0.613 0.000 0.910 204 Q CB 0.208 28.917 28.738 -0.049 0.000 1.276 204 Q HN 0.046 nan 8.270 nan 0.000 0.489 205 P HA 0.215 nan 4.420 nan 0.000 0.276 205 P C -1.314 175.732 177.300 -0.423 0.000 1.252 205 P CA -0.343 62.609 63.100 -0.246 0.000 0.802 205 P CB 0.413 32.028 31.700 -0.141 0.000 1.035 206 F N -0.244 119.837 119.950 0.218 0.000 2.347 206 F HA 0.301 5.397 4.527 0.948 0.000 0.366 206 F C 0.238 176.174 175.800 0.227 0.000 1.107 206 F CA -0.784 57.320 58.000 0.174 0.000 1.058 206 F CB 1.284 40.369 39.000 0.142 0.000 1.236 206 F HN -0.105 nan 8.300 nan 0.000 0.456 207 V N 2.464 122.552 119.914 0.289 0.000 2.483 207 V HA 0.803 5.493 4.120 0.950 0.000 0.295 207 V C 0.353 176.573 176.094 0.209 0.000 1.035 207 V CA -0.787 61.671 62.300 0.263 0.000 0.896 207 V CB 1.612 33.506 31.823 0.119 0.000 0.986 207 V HN 0.853 nan 8.190 nan 0.000 0.447 208 G N 3.331 112.297 108.800 0.276 0.000 2.461 208 G HA2 0.669 5.199 3.960 0.950 0.000 0.323 208 G HA3 0.669 5.199 3.960 0.950 0.000 0.323 208 G C -0.934 174.121 174.900 0.258 0.000 1.229 208 G CA -0.683 44.542 45.100 0.210 0.000 0.941 208 G HN 0.618 nan 8.290 nan 0.000 0.477 209 K N 0.997 121.422 120.400 0.041 0.000 2.270 209 K HA 0.497 5.387 4.320 0.950 0.000 0.255 209 K C -1.701 175.000 176.600 0.168 0.000 0.936 209 K CA -0.660 55.736 56.287 0.182 0.000 0.809 209 K CB 2.357 34.891 32.500 0.057 0.000 1.131 209 K HN 0.505 nan 8.250 nan 0.000 0.427 210 Y N 1.210 121.635 120.300 0.208 0.000 2.421 210 Y HA 0.271 5.395 4.550 0.957 0.000 0.339 210 Y C -0.122 175.655 175.900 -0.206 0.000 0.996 210 Y CA -0.949 57.181 58.100 0.050 0.000 1.046 210 Y CB 1.939 40.469 38.460 0.117 0.000 1.226 210 Y HN 0.617 nan 8.280 nan 0.000 0.445 211 E N -0.251 119.734 120.200 -0.359 0.000 2.442 211 E HA 0.428 5.348 4.350 0.950 0.000 0.271 211 E C -1.445 174.780 176.600 -0.625 0.000 1.002 211 E CA -1.268 54.811 56.400 -0.534 0.000 0.864 211 E CB 1.441 30.902 29.700 -0.398 0.000 1.573 211 E HN 0.359 nan 8.360 nan 0.000 0.456 212 D N 0.093 120.300 120.400 -0.321 0.000 2.697 212 D HA -0.165 5.045 4.640 0.950 0.000 0.238 212 D C -1.066 175.177 176.300 -0.094 0.000 1.152 212 D CA 0.893 54.806 54.000 -0.146 0.000 0.666 212 D CB -1.378 39.326 40.800 -0.160 0.000 1.037 212 D HN 0.256 nan 8.370 nan 0.000 0.423 213 F N 0.552 120.594 119.950 0.153 0.000 2.529 213 F HA 0.169 5.269 4.527 0.956 0.000 0.365 213 F C 1.564 177.504 175.800 0.233 0.000 1.102 213 F CA 0.298 58.447 58.000 0.249 0.000 1.271 213 F CB 0.629 39.847 39.000 0.364 0.000 1.120 213 F HN -0.281 nan 8.300 nan 0.000 0.579 214 K N 3.864 124.537 120.400 0.454 0.000 2.426 214 K HA 0.590 5.481 4.320 0.950 0.000 0.254 214 K C -1.098 175.723 176.600 0.368 0.000 0.936 214 K CA -0.501 56.002 56.287 0.360 0.000 0.801 214 K CB 1.641 34.366 32.500 0.374 0.000 1.139 214 K HN 0.541 nan 8.250 nan 0.000 0.424 215 L N 2.623 123.977 121.223 0.218 0.000 2.529 215 L HA 0.327 5.237 4.340 0.950 0.000 0.246 215 L C 0.281 177.132 176.870 -0.032 0.000 1.394 215 L CA -0.604 54.269 54.840 0.054 0.000 0.906 215 L CB 1.605 43.713 42.059 0.082 0.000 1.170 215 L HN 0.806 nan 8.230 nan 0.000 0.501 216 G N 0.594 109.370 108.800 -0.041 0.000 3.209 216 G HA2 0.450 4.980 3.960 0.950 0.000 0.274 216 G HA3 0.450 4.980 3.960 0.950 0.000 0.274 216 G C -0.082 174.740 174.900 -0.130 0.000 0.850 216 G CA 0.090 45.164 45.100 -0.045 0.000 1.907 216 G HN 0.410 nan 8.290 nan 0.000 0.591 217 S N -0.816 114.801 115.700 -0.140 0.000 2.651 217 S HA 0.560 5.600 4.470 0.950 0.000 0.279 217 S C -0.852 173.799 174.600 0.085 0.000 1.148 217 S CA -0.555 57.539 58.200 -0.177 0.000 0.837 217 S CB 1.897 64.739 63.200 -0.598 0.000 1.138 217 S HN 0.400 nan 8.310 nan 0.000 0.478 218 c N 2.812 121.516 118.600 0.173 0.000 2.319 218 c HA 0.679 5.819 4.570 0.950 0.000 0.323 218 c C 1.073 175.327 174.090 0.275 0.000 1.277 218 c CA -0.865 55.569 56.329 0.175 0.000 1.517 218 c CB 0.167 42.714 42.510 0.062 0.000 2.206 218 c HN 1.002 nan 8.230 nan 0.000 0.486 219 T N 0.464 115.104 114.554 0.144 0.000 2.802 219 T HA 0.220 5.140 4.350 0.950 0.000 0.305 219 T C 1.337 176.005 174.700 -0.053 0.000 1.053 219 T CA -0.445 61.611 62.100 -0.074 0.000 1.058 219 T CB 0.564 69.316 68.868 -0.193 0.000 0.988 219 T HN 0.385 nan 8.240 nan 0.000 0.539 220 V N 1.255 121.097 119.914 -0.120 0.000 2.332 220 V HA -0.128 4.562 4.120 0.950 0.000 0.248 220 V C 2.322 178.390 176.094 -0.043 0.000 1.055 220 V CA 1.981 64.241 62.300 -0.066 0.000 1.038 220 V CB -0.857 30.908 31.823 -0.096 0.000 0.651 220 V HN 0.964 nan 8.190 nan 0.000 0.450 221 E N -0.351 119.814 120.200 -0.058 0.000 2.451 221 E HA 0.386 5.306 4.350 0.950 0.000 0.194 221 E C 0.679 177.262 176.600 -0.027 0.000 1.027 221 E CA 0.037 56.416 56.400 -0.036 0.000 0.914 221 E CB 0.452 30.129 29.700 -0.038 0.000 1.054 221 E HN 0.607 nan 8.360 nan 0.000 0.461 222 A N 1.378 124.183 122.820 -0.024 0.000 2.429 222 A HA 0.410 5.300 4.320 0.950 0.000 0.242 222 A C 0.613 178.193 177.584 -0.007 0.000 1.088 222 A CA 0.071 52.102 52.037 -0.011 0.000 0.784 222 A CB 0.226 19.229 19.000 0.004 0.000 1.038 222 A HN 0.282 nan 8.150 nan 0.000 0.501 223 A N 0.718 123.536 122.820 -0.003 0.000 2.520 223 A HA 0.378 5.269 4.320 0.950 0.000 0.235 223 A C 1.581 179.163 177.584 -0.002 0.000 1.065 223 A CA 0.439 52.474 52.037 -0.003 0.000 0.764 223 A CB -0.268 18.731 19.000 -0.001 0.000 1.002 223 A HN 1.963 nan 8.150 nan 0.000 0.502 224 S N 0.871 116.569 115.700 -0.003 0.000 2.469 224 S HA -0.171 4.869 4.470 0.950 0.000 0.238 224 S C 1.631 176.229 174.600 -0.004 0.000 0.998 224 S CA 1.392 59.590 58.200 -0.005 0.000 0.957 224 S CB -0.735 62.463 63.200 -0.004 0.000 0.764 224 S HN 1.412 nan 8.310 nan 0.000 0.514 225 S N 0.051 115.750 115.700 -0.001 0.000 2.515 225 S HA 0.049 5.089 4.470 0.950 0.000 0.231 225 S C 1.009 175.610 174.600 0.002 0.000 0.987 225 S CA 0.156 58.356 58.200 0.000 0.000 0.936 225 S CB -1.369 61.832 63.200 0.001 0.000 0.766 225 S HN 0.642 nan 8.310 nan 0.000 0.528 226 c N 3.692 122.293 118.600 0.002 0.000 2.634 226 c HA 0.348 5.488 4.570 0.950 0.000 0.418 226 c C -0.037 174.055 174.090 0.003 0.000 1.373 226 c CA -0.457 55.876 56.329 0.007 0.000 1.756 226 c CB -1.327 41.190 42.510 0.012 0.000 2.589 226 c HN 0.520 nan 8.230 nan 0.000 0.602 227 N N 5.679 124.384 118.700 0.008 0.000 2.272 227 N HA 0.553 5.864 4.740 0.950 0.000 0.305 227 N C -2.677 172.843 175.510 0.018 0.000 1.103 227 N CA -0.815 52.241 53.050 0.010 0.000 0.791 227 N CB 1.887 40.385 38.487 0.017 0.000 1.356 227 N HN 0.489 nan 8.380 nan 0.000 0.486 228 P HA 0.127 nan 4.420 nan 0.000 0.271 228 P C -0.469 176.892 177.300 0.101 0.000 1.233 228 P CA -0.363 62.760 63.100 0.039 0.000 0.789 228 P CB 0.278 31.989 31.700 0.019 0.000 0.951 229 A N 1.505 124.386 122.820 0.101 0.000 2.555 229 A HA 0.179 5.069 4.320 0.950 0.000 0.233 229 A C 0.811 178.469 177.584 0.123 0.000 1.060 229 A CA 0.244 52.319 52.037 0.063 0.000 0.759 229 A CB -0.588 18.391 19.000 -0.035 0.000 0.995 229 A HN 0.524 nan 8.150 nan 0.000 0.506 230 S N 0.869 116.589 115.700 0.034 0.000 2.564 230 S HA 0.217 5.257 4.470 0.950 0.000 0.278 230 S C 0.764 175.338 174.600 -0.045 0.000 1.333 230 S CA -0.191 58.011 58.200 0.003 0.000 1.048 230 S CB 0.805 63.974 63.200 -0.052 0.000 0.900 230 S HN 0.853 nan 8.310 nan 0.000 0.505 231 V N 3.840 123.660 119.914 -0.157 0.000 3.590 231 V HA 0.238 4.928 4.120 0.950 0.000 0.265 231 V C 0.529 176.590 176.094 -0.055 0.000 1.239 231 V CA 1.168 63.356 62.300 -0.187 0.000 1.117 231 V CB -0.088 31.402 31.823 -0.553 0.000 0.818 231 V HN 0.976 nan 8.190 nan 0.000 0.451 232 S N -2.350 113.163 115.700 -0.313 0.000 2.588 232 S HA 0.478 5.518 4.470 0.950 0.000 0.269 232 S C -2.550 171.569 174.600 -0.802 0.000 1.157 232 S CA -0.829 56.959 58.200 -0.688 0.000 0.824 232 S CB 1.428 64.466 63.200 -0.269 0.000 1.126 232 S HN -0.090 nan 8.310 nan 0.000 0.464 233 P HA 0.009 nan 4.420 nan 0.000 0.216 233 P C 0.404 177.323 177.300 -0.635 0.000 1.150 233 P CA 1.400 64.023 63.100 -0.796 0.000 0.837 233 P CB -0.152 31.025 31.700 -0.871 0.000 0.786 234 Y N -2.137 118.042 120.300 -0.203 0.000 2.442 234 Y HA 0.437 5.557 4.550 0.950 0.000 0.250 234 Y C 1.241 177.088 175.900 -0.088 0.000 1.113 234 Y CA 0.215 58.244 58.100 -0.117 0.000 1.273 234 Y CB 0.497 38.903 38.460 -0.090 0.000 1.138 234 Y HN -0.098 nan 8.280 nan 0.000 0.522 235 G N 1.493 110.300 108.800 0.011 0.000 2.674 235 G HA2 0.117 4.647 3.960 0.950 0.000 0.686 235 G HA3 0.117 4.647 3.960 0.950 0.000 0.686 235 G C -0.870 174.054 174.900 0.040 0.000 1.195 235 G CA -0.561 44.554 45.100 0.025 0.000 0.776 235 G HN 0.605 nan 8.290 nan 0.000 0.654 236 Q N -0.442 119.389 119.800 0.052 0.000 3.243 236 Q HA -0.144 4.766 4.340 0.950 0.000 0.024 236 Q C -0.816 175.215 176.000 0.051 0.000 1.715 236 Q CA 0.520 56.361 55.803 0.064 0.000 0.236 236 Q CB -0.731 28.039 28.738 0.054 0.000 0.647 236 Q HN 1.558 nan 8.270 nan 0.000 0.322 237 L N 2.861 124.127 121.223 0.071 0.000 2.490 237 L HA 0.170 5.081 4.340 0.950 0.000 0.274 237 L C 1.150 178.052 176.870 0.054 0.000 1.201 237 L CA 0.600 55.483 54.840 0.073 0.000 0.869 237 L CB 0.546 42.657 42.059 0.086 0.000 1.123 237 L HN 0.805 nan 8.230 nan 0.000 0.484 238 S N 1.969 117.698 115.700 0.049 0.000 2.624 238 S HA 0.039 5.079 4.470 0.950 0.000 0.263 238 S C 0.720 175.346 174.600 0.043 0.000 1.287 238 S CA -0.490 57.735 58.200 0.041 0.000 0.990 238 S CB 1.384 64.604 63.200 0.033 0.000 0.950 238 S HN 0.742 nan 8.310 nan 0.000 0.561 239 Q N 0.282 120.103 119.800 0.035 0.000 2.096 239 Q HA -0.243 4.667 4.340 0.950 0.000 0.204 239 Q C 2.101 178.123 176.000 0.038 0.000 0.982 239 Q CA 2.015 57.838 55.803 0.033 0.000 0.850 239 Q CB -0.301 28.451 28.738 0.025 0.000 0.901 239 Q HN 0.870 nan 8.270 nan 0.000 0.422 240 Q N 0.045 119.865 119.800 0.034 0.000 2.084 240 Q HA -0.207 4.703 4.340 0.950 0.000 0.202 240 Q C 2.044 178.070 176.000 0.044 0.000 0.978 240 Q CA 1.873 57.695 55.803 0.031 0.000 0.844 240 Q CB -0.073 28.678 28.738 0.022 0.000 0.898 240 Q HN 0.431 nan 8.270 nan 0.000 0.426 241 Q N -0.293 119.543 119.800 0.060 0.000 2.084 241 Q HA -0.132 4.778 4.340 0.950 0.000 0.202 241 Q C 2.205 178.256 176.000 0.084 0.000 0.978 241 Q CA 1.517 57.374 55.803 0.091 0.000 0.844 241 Q CB -0.069 28.745 28.738 0.125 0.000 0.898 241 Q HN 0.230 nan 8.270 nan 0.000 0.426 242 V N 0.895 120.851 119.914 0.072 0.000 2.343 242 V HA -0.286 4.404 4.120 0.950 0.000 0.247 242 V C 2.256 178.397 176.094 0.078 0.000 1.051 242 V CA 1.770 64.112 62.300 0.071 0.000 1.036 242 V CB -0.993 30.865 31.823 0.058 0.000 0.654 242 V HN 0.408 nan 8.190 nan 0.000 0.451 243 A N 0.104 122.966 122.820 0.070 0.000 1.908 243 A HA -0.172 4.719 4.320 0.950 0.000 0.218 243 A C 2.432 180.081 177.584 0.108 0.000 1.181 243 A CA 2.262 54.348 52.037 0.080 0.000 0.627 243 A CB -0.822 18.212 19.000 0.057 0.000 0.818 243 A HN 0.583 nan 8.150 nan 0.000 0.445 244 A N -0.863 122.001 122.820 0.074 0.000 1.933 244 A HA -0.118 4.772 4.320 0.950 0.000 0.218 244 A C 2.280 179.954 177.584 0.149 0.000 1.175 244 A CA 1.895 53.968 52.037 0.059 0.000 0.628 244 A CB -0.509 18.498 19.000 0.011 0.000 0.814 244 A HN 0.626 nan 8.150 nan 0.000 0.444 245 M N -0.515 119.165 119.600 0.134 0.000 2.117 245 M HA -0.177 4.873 4.480 0.950 0.000 0.262 245 M C 1.909 178.304 176.300 0.158 0.000 1.065 245 M CA 2.018 57.404 55.300 0.144 0.000 1.114 245 M CB -0.222 32.443 32.600 0.108 0.000 1.361 245 M HN 0.528 nan 8.290 nan 0.000 0.408 246 E N -0.829 119.458 120.200 0.145 0.000 2.110 246 E HA -0.266 4.654 4.350 0.950 0.000 0.193 246 E C 1.542 178.239 176.600 0.162 0.000 0.988 246 E CA 1.686 58.162 56.400 0.127 0.000 0.804 246 E CB -0.334 29.427 29.700 0.103 0.000 0.745 246 E HN 0.733 nan 8.360 nan 0.000 0.458 247 W N 1.065 122.376 121.300 0.018 0.000 2.355 247 W HA -0.241 4.945 4.660 0.878 0.000 0.309 247 W C 2.037 178.593 176.519 0.061 0.000 1.206 247 W CA 1.369 58.726 57.345 0.020 0.000 1.284 247 W CB -0.306 29.143 29.460 -0.018 0.000 1.145 247 W HN -0.191 nan 8.180 nan 0.000 0.502 248 V N 0.925 121.051 119.914 0.353 0.000 2.255 248 V HA -0.392 4.298 4.120 0.950 0.000 0.247 248 V C 2.289 178.479 176.094 0.160 0.000 1.051 248 V CA 2.530 64.975 62.300 0.242 0.000 1.018 248 V CB -1.188 30.788 31.823 0.255 0.000 0.641 248 V HN 0.299 nan 8.190 nan 0.000 0.445 249 Q N -0.429 119.442 119.800 0.118 0.000 2.119 249 Q HA -0.235 4.676 4.340 0.950 0.000 0.201 249 Q C 2.374 178.368 176.000 -0.010 0.000 0.972 249 Q CA 1.638 57.482 55.803 0.068 0.000 0.847 249 Q CB -0.220 28.554 28.738 0.061 0.000 0.903 249 Q HN 0.611 nan 8.270 nan 0.000 0.433 250 K N 0.456 120.820 120.400 -0.060 0.000 2.097 250 K HA -0.112 4.779 4.320 0.950 0.000 0.205 250 K C 1.282 177.751 176.600 -0.218 0.000 1.050 250 K CA 1.213 57.425 56.287 -0.124 0.000 0.938 250 K CB 0.214 32.638 32.500 -0.128 0.000 0.718 250 K HN 0.145 nan 8.250 nan 0.000 0.442 251 N N -1.152 117.344 118.700 -0.340 0.000 2.322 251 N HA 0.012 5.323 4.740 0.950 0.000 0.181 251 N C 0.363 175.438 175.510 -0.725 0.000 1.088 251 N CA 0.591 53.287 53.050 -0.590 0.000 0.885 251 N CB 0.556 38.467 38.487 -0.960 0.000 1.013 251 N HN 0.231 nan 8.380 nan 0.000 0.472 252 Y N -0.203 120.024 120.300 -0.123 0.000 2.476 252 Y HA 0.351 5.504 4.550 1.005 0.000 0.261 252 Y C 0.655 176.562 175.900 0.012 0.000 1.077 252 Y CA -0.460 57.651 58.100 0.018 0.000 1.240 252 Y CB 0.601 39.156 38.460 0.157 0.000 1.317 252 Y HN -0.119 nan 8.280 nan 0.000 0.540 253 M N 1.767 121.420 119.600 0.089 0.000 2.219 253 M HA 0.181 5.232 4.480 0.950 0.000 0.353 253 M C 0.754 177.049 176.300 -0.009 0.000 1.304 253 M CA 0.140 55.464 55.300 0.041 0.000 1.115 253 M CB 0.825 33.441 32.600 0.026 0.000 1.664 253 M HN 0.177 nan 8.290 nan 0.000 0.459 254 V N 3.350 123.249 119.914 -0.025 0.000 3.604 254 V HA 0.335 5.025 4.120 0.950 0.000 0.277 254 V C -0.451 175.701 176.094 0.097 0.000 1.399 254 V CA -0.127 62.166 62.300 -0.011 0.000 1.034 254 V CB -0.385 31.372 31.823 -0.109 0.000 0.824 254 V HN 0.854 nan 8.190 nan 0.000 0.439 255 Y N 1.170 121.447 120.300 -0.038 0.000 2.482 255 Y HA 0.725 5.844 4.550 0.948 0.000 0.334 255 Y C -1.540 174.369 175.900 0.015 0.000 1.091 255 Y CA -1.090 57.007 58.100 -0.005 0.000 1.027 255 Y CB 1.927 40.389 38.460 0.004 0.000 1.306 255 Y HN 0.175 nan 8.280 nan 0.000 0.446 256 N N 3.816 122.062 118.700 -0.756 0.000 2.519 256 N HA 0.125 5.435 4.740 0.950 0.000 0.291 256 N C -0.045 175.039 175.510 -0.710 0.000 1.107 256 N CA -0.656 52.103 53.050 -0.485 0.000 0.904 256 N CB 0.597 38.914 38.487 -0.284 0.000 1.500 256 N HN 0.639 nan 8.380 nan 0.000 0.510 257 Y N 1.269 121.303 120.300 -0.443 0.000 2.193 257 Y HA -0.165 4.954 4.550 0.948 0.000 0.285 257 Y C 1.710 177.580 175.900 -0.050 0.000 1.166 257 Y CA 1.117 59.135 58.100 -0.138 0.000 1.181 257 Y CB -1.077 37.448 38.460 0.109 0.000 0.976 257 Y HN 0.453 nan 8.280 nan 0.000 0.520 258 c N 1.044 119.109 118.600 -0.891 0.000 2.419 258 c HA -0.115 5.025 4.570 0.950 0.000 0.283 258 c C 1.702 175.446 174.090 -0.576 0.000 1.373 258 c CA 1.144 57.001 56.329 -0.787 0.000 1.781 258 c CB -0.950 41.085 42.510 -0.793 0.000 1.886 258 c HN 0.602 nan 8.230 nan 0.000 0.520 259 D N -0.228 119.946 120.400 -0.377 0.000 2.349 259 D HA 0.049 5.259 4.640 0.950 0.000 0.214 259 D C 0.197 176.437 176.300 -0.101 0.000 1.063 259 D CA 0.586 54.440 54.000 -0.243 0.000 0.847 259 D CB -0.254 40.405 40.800 -0.235 0.000 0.933 259 D HN 0.436 nan 8.370 nan 0.000 0.513 260 D N 1.511 121.902 120.400 -0.015 0.000 2.339 260 D HA 0.064 5.274 4.640 0.950 0.000 0.241 260 D C -1.509 174.890 176.300 0.164 0.000 1.183 260 D CA -2.012 52.036 54.000 0.080 0.000 0.859 260 D CB 1.895 42.783 40.800 0.146 0.000 1.067 260 D HN -0.054 nan 8.370 nan 0.000 0.484 261 P HA -0.080 nan 4.420 nan 0.000 0.230 261 P C 0.971 178.274 177.300 0.004 0.000 1.158 261 P CA 0.789 63.933 63.100 0.075 0.000 0.769 261 P CB -0.030 31.701 31.700 0.050 0.000 0.807 262 T N -4.070 110.494 114.554 0.016 0.000 3.113 262 T HA 0.104 5.024 4.350 0.950 0.000 0.256 262 T C 1.007 175.676 174.700 -0.051 0.000 1.131 262 T CA -0.092 62.003 62.100 -0.007 0.000 1.074 262 T CB -0.226 68.657 68.868 0.025 0.000 0.944 262 T HN -0.105 nan 8.240 nan 0.000 0.516 263 R N 2.561 122.997 120.500 -0.108 0.000 2.349 263 R HA 0.333 5.243 4.340 0.950 0.000 0.299 263 R C -0.794 175.226 176.300 -0.466 0.000 1.027 263 R CA -0.678 55.313 56.100 -0.181 0.000 0.958 263 R CB 0.880 31.168 30.300 -0.020 0.000 1.047 263 R HN 0.249 nan 8.270 nan 0.000 0.468 264 D N 2.342 122.592 120.400 -0.250 0.000 2.359 264 D HA -0.002 5.208 4.640 0.950 0.000 0.250 264 D C 0.588 176.796 176.300 -0.154 0.000 1.264 264 D CA 0.032 53.907 54.000 -0.209 0.000 0.911 264 D CB 0.383 41.136 40.800 -0.079 0.000 1.056 264 D HN 0.366 nan 8.370 nan 0.000 0.499 265 H N 1.987 121.081 119.070 0.040 0.000 2.555 265 H HA -0.045 5.082 4.556 0.950 0.000 0.269 265 H C 1.837 177.193 175.328 0.046 0.000 0.988 265 H CA 1.189 57.264 56.048 0.045 0.000 1.178 265 H CB -0.244 29.522 29.762 0.007 0.000 1.373 265 H HN 0.504 nan 8.280 nan 0.000 0.588 266 T N -1.213 113.407 114.554 0.109 0.000 2.962 266 T HA -0.042 4.879 4.350 0.950 0.000 0.270 266 T C 2.003 176.752 174.700 0.081 0.000 1.088 266 T CA 0.418 62.567 62.100 0.081 0.000 1.127 266 T CB -0.450 68.447 68.868 0.048 0.000 0.883 266 T HN 0.235 nan 8.240 nan 0.000 0.493 267 L N 1.835 123.108 121.223 0.083 0.000 2.478 267 L HA 0.141 5.051 4.340 0.950 0.000 0.223 267 L C 1.369 178.313 176.870 0.123 0.000 1.140 267 L CA 0.916 55.807 54.840 0.084 0.000 0.842 267 L CB -0.445 41.652 42.059 0.064 0.000 0.953 267 L HN 0.486 nan 8.230 nan 0.000 0.452 268 T N -4.266 110.392 114.554 0.173 0.000 3.504 268 T HA 0.278 5.198 4.350 0.950 0.000 0.286 268 T C -1.908 172.902 174.700 0.184 0.000 1.530 268 T CA -1.470 60.768 62.100 0.230 0.000 1.652 268 T CB 0.763 69.871 68.868 0.400 0.000 0.895 268 T HN -0.121 nan 8.240 nan 0.000 0.674 269 P HA -0.103 nan 4.420 nan 0.000 0.230 269 P C 1.452 178.789 177.300 0.061 0.000 1.158 269 P CA 0.789 63.940 63.100 0.085 0.000 0.769 269 P CB 0.288 32.030 31.700 0.070 0.000 0.807 270 E N -0.289 119.962 120.200 0.084 0.000 2.409 270 E HA -0.098 4.822 4.350 0.950 0.000 0.198 270 E C 0.572 177.167 176.600 -0.008 0.000 1.024 270 E CA 0.258 56.675 56.400 0.029 0.000 0.861 270 E CB -1.327 28.382 29.700 0.016 0.000 0.788 270 E HN 0.155 nan 8.360 nan 0.000 0.521 271 c N 0.000 118.599 118.600 -0.002 0.000 2.653 271 c HA 0.000 5.140 4.570 0.950 0.000 0.325 271 c CA 0.000 56.261 56.329 -0.113 0.000 1.963 271 c CB 0.000 42.382 42.510 -0.214 0.000 2.134 271 c HN 0.000 nan 8.230 nan 0.000 0.568