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 1ycd_1_A DATA FIRST_RESID 3 DATA SEQUENCE VQIPKLLFLH GFLQNGKVFS EKSSGIRKLL KKANVQCDYI DAPVLLEKKD DATA SEQUENCE LPFEMDDEKW QATLDADVNR AWFYHSEISH ELDISEGLKS VVDHIKANGP DATA SEQUENCE YDGIVGLSQG AALSSIITNK ISELVPDHPQ FKVSVVISGY SFTEPDPEHP DATA SEQUENCE GELRITEKFR DSFAVKPDMK TKMIFIYGAS DQAVPSVRSK YLYDIYLKAQ DATA SEQUENCE NGNKEKVLAY EHPGGHMVPN KKDIIRPIVE QITSSLQ 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.088 176.094 -0.011 0.000 1.182 3 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 4 Q N 4.622 124.413 119.800 -0.016 0.000 2.300 4 Q HA 0.418 4.757 4.340 -0.000 0.000 0.280 4 Q C -0.096 175.895 176.000 -0.014 0.000 1.033 4 Q CA 0.238 56.031 55.803 -0.018 0.000 0.903 4 Q CB 0.866 29.587 28.738 -0.029 0.000 1.195 4 Q HN 0.776 nan 8.270 nan 0.000 0.386 5 I N 1.354 121.920 120.570 -0.008 0.000 2.886 5 I HA 0.540 4.710 4.170 -0.000 0.000 0.299 5 I C -2.035 174.083 176.117 0.001 0.000 1.044 5 I CA -2.750 58.550 61.300 -0.000 0.000 1.310 5 I CB 0.382 38.386 38.000 0.007 0.000 1.441 5 I HN 0.523 nan 8.210 nan 0.000 0.578 6 P HA 0.156 nan 4.420 nan 0.000 0.268 6 P C -1.295 176.030 177.300 0.040 0.000 1.208 6 P CA -0.051 63.062 63.100 0.022 0.000 0.777 6 P CB 0.377 32.095 31.700 0.030 0.000 0.875 7 K N 1.622 122.059 120.400 0.061 0.000 2.443 7 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 7 K C -0.934 175.822 176.600 0.260 0.000 0.933 7 K CA -0.546 55.813 56.287 0.121 0.000 0.792 7 K CB 1.327 33.816 32.500 -0.018 0.000 1.185 7 K HN 0.356 nan 8.250 nan 0.000 0.425 8 L N 3.626 125.009 121.223 0.267 0.000 2.346 8 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 8 L C -0.962 175.998 176.870 0.150 0.000 1.007 8 L CA -1.280 53.653 54.840 0.155 0.000 0.818 8 L CB 1.402 43.490 42.059 0.048 0.000 1.284 8 L HN 0.361 nan 8.230 nan 0.000 0.424 9 L N 2.555 123.637 121.223 -0.235 0.000 2.295 9 L HA 0.514 4.854 4.340 -0.000 0.000 0.285 9 L C -1.167 175.495 176.870 -0.347 0.000 1.035 9 L CA 0.265 54.855 54.840 -0.415 0.000 0.806 9 L CB 0.953 42.461 42.059 -0.918 0.000 1.214 9 L HN 0.233 nan 8.230 nan 0.000 0.426 10 F N 5.675 125.391 119.950 -0.389 0.000 2.426 10 F HA 0.493 5.019 4.527 -0.000 0.000 0.348 10 F C -0.365 175.491 175.800 0.094 0.000 1.124 10 F CA -0.584 57.282 58.000 -0.223 0.000 1.008 10 F CB 1.279 39.849 39.000 -0.716 0.000 1.139 10 F HN 0.201 nan 8.300 nan 0.000 0.452 11 L N 4.854 126.216 121.223 0.231 0.000 2.280 11 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 11 L C 0.000 176.897 176.870 0.044 0.000 1.023 11 L CA -1.042 53.855 54.840 0.094 0.000 0.819 11 L CB 0.831 42.600 42.059 -0.484 0.000 1.212 11 L HN 0.676 nan 8.230 nan 0.000 0.420 12 H N 1.316 120.523 119.070 0.229 0.000 2.598 12 H HA 0.570 5.126 4.556 -0.000 0.000 0.371 12 H C 0.424 175.722 175.328 -0.051 0.000 1.468 12 H CA -0.228 55.594 56.048 -0.376 0.000 1.454 12 H CB 0.468 30.193 29.762 -0.062 0.000 1.579 12 H HN 0.542 nan 8.280 nan 0.000 0.611 13 G N -1.056 107.776 108.800 0.053 0.000 2.531 13 G HA2 0.297 4.257 3.960 -0.000 0.000 0.313 13 G HA3 0.297 4.257 3.960 -0.000 0.000 0.313 13 G C -1.066 174.036 174.900 0.337 0.000 1.238 13 G CA -1.029 44.197 45.100 0.210 0.000 0.994 13 G HN 0.655 nan 8.290 nan 0.000 0.493 14 F N -0.260 119.787 119.950 0.161 0.000 2.629 14 F HA 0.141 4.667 4.527 -0.000 0.000 0.377 14 F C 1.080 176.963 175.800 0.138 0.000 1.101 14 F CA 0.220 58.287 58.000 0.112 0.000 1.301 14 F CB 0.420 39.494 39.000 0.122 0.000 1.062 14 F HN 0.335 nan 8.300 nan 0.000 0.583 15 L N 3.227 124.233 121.223 -0.363 0.000 3.865 15 L HA -0.312 4.027 4.340 -0.000 0.000 0.408 15 L C -0.427 176.381 176.870 -0.105 0.000 1.209 15 L CA 1.216 55.928 54.840 -0.214 0.000 0.940 15 L CB -1.555 40.519 42.059 0.025 0.000 1.971 15 L HN 0.829 nan 8.230 nan 0.000 0.899 16 Q N -0.731 118.972 119.800 -0.162 0.000 3.017 16 Q HA 0.760 5.100 4.340 -0.000 0.000 0.299 16 Q C -0.264 175.301 176.000 -0.725 0.000 1.046 16 Q CA -0.455 55.177 55.803 -0.286 0.000 0.821 16 Q CB 1.628 30.278 28.738 -0.147 0.000 1.481 16 Q HN 0.399 nan 8.270 nan 0.000 0.494 17 N N -2.183 116.087 118.700 -0.716 0.000 3.157 17 N HA 0.290 5.029 4.740 -0.000 0.000 0.291 17 N C 0.489 175.797 175.510 -0.337 0.000 1.515 17 N CA -0.179 52.399 53.050 -0.787 0.000 0.807 17 N CB 0.020 38.294 38.487 -0.355 0.000 1.672 17 N HN 0.539 nan 8.380 nan 0.000 0.592 18 G N -0.062 108.729 108.800 -0.015 0.000 2.440 18 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.218 18 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.218 18 G C 1.129 176.054 174.900 0.041 0.000 1.154 18 G CA 1.296 46.537 45.100 0.235 0.000 0.767 18 G HN 0.738 nan 8.290 nan 0.000 0.552 19 K N 0.016 120.378 120.400 -0.064 0.000 2.002 19 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 19 K C 2.568 179.085 176.600 -0.139 0.000 1.048 19 K CA 1.555 57.759 56.287 -0.138 0.000 0.930 19 K CB -0.364 32.070 32.500 -0.110 0.000 0.714 19 K HN 0.158 nan 8.250 nan 0.000 0.438 20 V N 1.182 121.045 119.914 -0.085 0.000 2.343 20 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 20 V C 2.083 178.218 176.094 0.067 0.000 1.051 20 V CA 2.055 64.332 62.300 -0.038 0.000 1.036 20 V CB -0.585 31.206 31.823 -0.053 0.000 0.654 20 V HN 0.379 nan 8.190 nan 0.000 0.451 21 F N 0.410 120.330 119.950 -0.052 0.000 2.171 21 F HA -0.237 4.289 4.527 -0.000 0.000 0.300 21 F C 2.749 178.518 175.800 -0.053 0.000 1.090 21 F CA 1.358 59.405 58.000 0.079 0.000 1.293 21 F CB 0.010 39.204 39.000 0.323 0.000 1.013 21 F HN 0.208 nan 8.300 nan 0.000 0.486 22 S N 0.205 115.626 115.700 -0.465 0.000 2.368 22 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 22 S C 1.749 176.072 174.600 -0.462 0.000 1.030 22 S CA 1.824 59.413 58.200 -1.018 0.000 0.999 22 S CB -0.400 62.067 63.200 -1.223 0.000 0.844 22 S HN 0.560 nan 8.310 nan 0.000 0.459 23 E N 0.458 120.497 120.200 -0.268 0.000 2.051 23 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 23 E C 2.254 178.797 176.600 -0.096 0.000 0.991 23 E CA 1.110 57.416 56.400 -0.157 0.000 0.799 23 E CB -0.049 29.587 29.700 -0.107 0.000 0.748 23 E HN 0.302 nan 8.360 nan 0.000 0.449 24 K N 0.522 120.907 120.400 -0.025 0.000 2.209 24 K HA -0.059 4.260 4.320 -0.000 0.000 0.204 24 K C 1.975 178.579 176.600 0.006 0.000 1.048 24 K CA 1.171 57.482 56.287 0.040 0.000 0.940 24 K CB -0.182 32.423 32.500 0.175 0.000 0.729 24 K HN 0.140 nan 8.250 nan 0.000 0.451 25 S N 0.046 115.695 115.700 -0.085 0.000 2.582 25 S HA 0.034 4.504 4.470 -0.000 0.000 0.234 25 S C 1.607 176.131 174.600 -0.127 0.000 0.961 25 S CA 0.259 58.392 58.200 -0.112 0.000 0.953 25 S CB 0.061 63.125 63.200 -0.227 0.000 0.800 25 S HN 0.223 nan 8.310 nan 0.000 0.471 26 S N 1.812 117.434 115.700 -0.130 0.000 2.387 26 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 26 S C 1.984 176.532 174.600 -0.087 0.000 1.035 26 S CA 1.328 59.453 58.200 -0.125 0.000 1.014 26 S CB -1.435 61.699 63.200 -0.110 0.000 0.836 26 S HN 0.627 nan 8.310 nan 0.000 0.466 27 G N 1.772 110.531 108.800 -0.068 0.000 2.414 27 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.215 27 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.215 27 G C 1.439 176.310 174.900 -0.048 0.000 1.188 27 G CA 0.898 45.966 45.100 -0.054 0.000 0.783 27 G HN 0.557 nan 8.290 nan 0.000 0.537 28 I N 0.175 120.721 120.570 -0.040 0.000 2.226 28 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 28 I C 2.831 178.943 176.117 -0.009 0.000 1.100 28 I CA 1.200 62.489 61.300 -0.018 0.000 1.374 28 I CB -0.174 37.836 38.000 0.017 0.000 1.057 28 I HN 0.110 nan 8.210 nan 0.000 0.413 29 R N 1.363 121.838 120.500 -0.041 0.000 2.081 29 R HA -0.233 4.106 4.340 -0.000 0.000 0.235 29 R C 2.341 178.613 176.300 -0.046 0.000 1.131 29 R CA 1.707 57.769 56.100 -0.064 0.000 0.960 29 R CB -0.159 30.059 30.300 -0.137 0.000 0.856 29 R HN 0.215 nan 8.270 nan 0.000 0.436 30 K N 0.532 120.901 120.400 -0.051 0.000 2.032 30 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 30 K C 2.087 178.671 176.600 -0.028 0.000 1.048 30 K CA 1.656 57.918 56.287 -0.041 0.000 0.927 30 K CB -0.137 32.337 32.500 -0.043 0.000 0.712 30 K HN 0.226 nan 8.250 nan 0.000 0.441 31 L N 0.757 121.964 121.223 -0.025 0.000 2.046 31 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 31 L C 2.448 179.312 176.870 -0.010 0.000 1.077 31 L CA 0.975 55.803 54.840 -0.020 0.000 0.747 31 L CB -0.351 41.693 42.059 -0.026 0.000 0.896 31 L HN 0.239 nan 8.230 nan 0.000 0.432 32 L N -0.457 120.766 121.223 -0.001 0.000 2.027 32 L HA -0.213 4.126 4.340 -0.000 0.000 0.206 32 L C 2.675 179.551 176.870 0.010 0.000 1.074 32 L CA 1.366 56.215 54.840 0.014 0.000 0.745 32 L CB -0.422 41.665 42.059 0.047 0.000 0.898 32 L HN 0.180 nan 8.230 nan 0.000 0.433 33 K N -0.051 120.349 120.400 0.001 0.000 2.063 33 K HA -0.240 4.079 4.320 -0.000 0.000 0.208 33 K C 2.177 178.775 176.600 -0.004 0.000 1.048 33 K CA 1.272 57.557 56.287 -0.002 0.000 0.928 33 K CB -0.094 32.398 32.500 -0.013 0.000 0.713 33 K HN -0.047 nan 8.250 nan 0.000 0.442 34 K N 1.126 121.521 120.400 -0.008 0.000 2.152 34 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 34 K C 1.382 177.980 176.600 -0.004 0.000 1.048 34 K CA 1.487 57.770 56.287 -0.007 0.000 0.933 34 K CB -0.195 32.298 32.500 -0.011 0.000 0.721 34 K HN 0.146 nan 8.250 nan 0.000 0.447 35 A N 0.425 123.245 122.820 -0.001 0.000 2.302 35 A HA 0.126 4.445 4.320 -0.000 0.000 0.219 35 A C -0.363 177.224 177.584 0.006 0.000 1.243 35 A CA 0.163 52.202 52.037 0.002 0.000 0.856 35 A CB -0.471 18.530 19.000 0.002 0.000 0.893 35 A HN 0.498 nan 8.150 nan 0.000 0.491 36 N N -0.857 117.847 118.700 0.006 0.000 2.756 36 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 36 N C -0.684 174.834 175.510 0.015 0.000 1.062 36 N CA 1.064 54.119 53.050 0.008 0.000 0.696 36 N CB -1.607 36.883 38.487 0.005 0.000 0.946 36 N HN 0.258 nan 8.380 nan 0.000 0.548 37 V N 0.605 120.531 119.914 0.021 0.000 2.495 37 V HA 0.278 4.398 4.120 -0.000 0.000 0.298 37 V C 0.570 176.691 176.094 0.046 0.000 1.031 37 V CA -0.712 61.609 62.300 0.036 0.000 0.871 37 V CB 2.358 34.206 31.823 0.042 0.000 0.988 37 V HN 0.221 nan 8.190 nan 0.000 0.432 38 Q N 2.837 122.672 119.800 0.058 0.000 2.267 38 Q HA 0.409 4.749 4.340 -0.000 0.000 0.255 38 Q C -1.269 174.795 176.000 0.107 0.000 0.923 38 Q CA -0.374 55.470 55.803 0.068 0.000 0.925 38 Q CB 1.181 29.956 28.738 0.063 0.000 1.195 38 Q HN 0.851 nan 8.270 nan 0.000 0.417 39 C N 4.256 123.596 119.300 0.067 0.000 2.301 39 C HA 0.440 4.900 4.460 -0.000 0.000 0.323 39 C C -1.009 173.945 174.990 -0.060 0.000 1.265 39 C CA -1.048 57.965 59.018 -0.009 0.000 1.503 39 C CB 0.384 27.938 27.740 -0.309 0.000 2.195 39 C HN 0.767 nan 8.230 nan 0.000 0.477 40 D N 1.623 122.034 120.400 0.018 0.000 2.193 40 D HA 0.457 5.097 4.640 -0.000 0.000 0.244 40 D C -0.821 175.409 176.300 -0.117 0.000 1.064 40 D CA 0.082 54.139 54.000 0.096 0.000 0.845 40 D CB 0.828 41.824 40.800 0.326 0.000 1.148 40 D HN 0.490 nan 8.370 nan 0.000 0.464 41 Y N 1.331 121.672 120.300 0.069 0.000 2.364 41 Y HA 0.479 5.029 4.550 -0.000 0.000 0.340 41 Y C 0.488 176.443 175.900 0.092 0.000 0.975 41 Y CA -1.012 57.151 58.100 0.104 0.000 1.089 41 Y CB 1.293 39.773 38.460 0.033 0.000 1.192 41 Y HN 0.240 nan 8.280 nan 0.000 0.454 42 I N -1.365 119.358 120.570 0.255 0.000 3.002 42 I HA 0.681 4.851 4.170 -0.000 0.000 0.310 42 I C -1.165 175.136 176.117 0.307 0.000 1.087 42 I CA -1.213 60.185 61.300 0.163 0.000 1.017 42 I CB 2.362 40.321 38.000 -0.069 0.000 1.226 42 I HN 0.294 nan 8.210 nan 0.000 0.443 43 D N 2.705 123.211 120.400 0.176 0.000 2.168 43 D HA 0.511 5.150 4.640 -0.000 0.000 0.246 43 D C -0.124 176.076 176.300 -0.167 0.000 1.050 43 D CA -0.047 54.020 54.000 0.112 0.000 0.857 43 D CB 2.149 42.954 40.800 0.008 0.000 1.169 43 D HN 0.798 nan 8.370 nan 0.000 0.453 44 A N 3.354 125.850 122.820 -0.541 0.000 2.462 44 A HA 0.308 4.628 4.320 -0.000 0.000 0.243 44 A C -1.373 175.872 177.584 -0.565 0.000 1.076 44 A CA -0.758 50.418 52.037 -1.435 0.000 0.773 44 A CB 0.319 18.040 19.000 -2.131 0.000 1.010 44 A HN 0.390 nan 8.150 nan 0.000 0.493 45 P HA 0.031 nan 4.420 nan 0.000 0.235 45 P C 0.014 177.225 177.300 -0.148 0.000 1.177 45 P CA 0.443 63.450 63.100 -0.155 0.000 0.785 45 P CB 0.040 31.724 31.700 -0.028 0.000 0.885 46 V N 2.641 122.424 119.914 -0.219 0.000 2.389 46 V HA 0.102 4.222 4.120 -0.000 0.000 0.264 46 V C 0.727 176.694 176.094 -0.212 0.000 1.049 46 V CA -0.247 61.909 62.300 -0.239 0.000 0.932 46 V CB 0.352 31.933 31.823 -0.403 0.000 1.011 46 V HN -0.023 nan 8.190 nan 0.000 0.475 47 L N 6.675 127.834 121.223 -0.107 0.000 2.278 47 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 47 L C -0.104 176.793 176.870 0.045 0.000 1.072 47 L CA -0.188 54.622 54.840 -0.050 0.000 0.819 47 L CB 0.815 42.865 42.059 -0.015 0.000 1.176 47 L HN 0.449 nan 8.230 nan 0.000 0.435 48 L N 3.601 124.863 121.223 0.064 0.000 2.375 48 L HA 0.331 4.671 4.340 -0.000 0.000 0.271 48 L C 0.368 177.445 176.870 0.346 0.000 1.107 48 L CA -0.357 54.604 54.840 0.201 0.000 0.806 48 L CB 0.959 43.104 42.059 0.143 0.000 1.146 48 L HN 0.597 nan 8.230 nan 0.000 0.447 49 E N 1.151 121.496 120.200 0.242 0.000 2.254 49 E HA 0.161 4.510 4.350 -0.000 0.000 0.261 49 E C 0.234 176.620 176.600 -0.356 0.000 1.051 49 E CA -0.718 55.762 56.400 0.133 0.000 0.902 49 E CB 1.672 31.399 29.700 0.046 0.000 1.168 49 E HN 0.399 nan 8.360 nan 0.000 0.423 50 K N 1.405 121.239 120.400 -0.944 0.000 2.152 50 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 50 K C 1.765 177.981 176.600 -0.640 0.000 1.048 50 K CA 1.678 57.106 56.287 -1.431 0.000 0.933 50 K CB 0.019 31.648 32.500 -1.451 0.000 0.721 50 K HN 0.366 nan 8.250 nan 0.000 0.447 51 K N -0.355 119.816 120.400 -0.382 0.000 2.362 51 K HA -0.112 4.208 4.320 -0.000 0.000 0.200 51 K C 0.549 177.051 176.600 -0.164 0.000 1.046 51 K CA 1.513 57.661 56.287 -0.230 0.000 0.952 51 K CB 0.157 32.560 32.500 -0.162 0.000 0.753 51 K HN 0.085 nan 8.250 nan 0.000 0.466 52 D N 1.227 121.552 120.400 -0.125 0.000 2.349 52 D HA 0.065 4.705 4.640 -0.000 0.000 0.224 52 D C 0.358 176.683 176.300 0.042 0.000 1.029 52 D CA 0.290 54.305 54.000 0.025 0.000 0.879 52 D CB 0.145 41.068 40.800 0.204 0.000 0.906 52 D HN 0.237 nan 8.370 nan 0.000 0.528 53 L N 2.446 123.579 121.223 -0.150 0.000 2.331 53 L HA 0.151 4.491 4.340 -0.000 0.000 0.278 53 L C -1.229 175.395 176.870 -0.411 0.000 1.106 53 L CA -1.198 53.435 54.840 -0.345 0.000 0.824 53 L CB 0.857 42.580 42.059 -0.560 0.000 1.142 53 L HN -0.202 nan 8.230 nan 0.000 0.443 54 P HA 0.093 nan 4.420 nan 0.000 0.257 54 P C -0.739 176.451 177.300 -0.182 0.000 1.325 54 P CA 0.248 63.154 63.100 -0.324 0.000 0.850 54 P CB -0.070 31.367 31.700 -0.439 0.000 1.324 55 F N -2.515 117.401 119.950 -0.057 0.000 2.626 55 F HA 0.609 5.135 4.527 -0.000 0.000 0.311 55 F C -0.120 175.673 175.800 -0.011 0.000 1.088 55 F CA -2.115 55.862 58.000 -0.038 0.000 0.949 55 F CB 0.669 39.648 39.000 -0.037 0.000 1.322 55 F HN -0.385 nan 8.300 nan 0.000 0.461 56 E N 1.882 122.228 120.200 0.244 0.000 2.392 56 E HA 0.373 4.722 4.350 -0.000 0.000 0.264 56 E C -0.806 175.935 176.600 0.234 0.000 1.024 56 E CA -0.060 56.431 56.400 0.152 0.000 0.903 56 E CB 0.967 30.725 29.700 0.095 0.000 0.963 56 E HN 0.705 nan 8.360 nan 0.000 0.432 57 M N 2.704 122.391 119.600 0.145 0.000 2.365 57 M HA 0.142 4.621 4.480 -0.000 0.000 0.288 57 M C -1.923 174.442 176.300 0.110 0.000 1.152 57 M CA -0.786 54.618 55.300 0.174 0.000 0.948 57 M CB 1.681 34.440 32.600 0.264 0.000 1.729 57 M HN 0.455 nan 8.290 nan 0.000 0.487 58 D N 1.816 122.285 120.400 0.115 0.000 2.383 58 D HA 0.234 4.874 4.640 -0.000 0.000 0.248 58 D C 0.165 176.544 176.300 0.131 0.000 1.170 58 D CA -0.172 53.882 54.000 0.090 0.000 0.977 58 D CB 0.682 41.525 40.800 0.071 0.000 1.120 58 D HN 0.499 nan 8.370 nan 0.000 0.481 59 D N -0.694 119.769 120.400 0.106 0.000 2.144 59 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 59 D C 1.530 177.933 176.300 0.171 0.000 0.984 59 D CA 1.110 55.198 54.000 0.147 0.000 0.834 59 D CB -0.086 40.770 40.800 0.094 0.000 0.955 59 D HN 0.714 nan 8.370 nan 0.000 0.465 60 E N 0.164 120.431 120.200 0.113 0.000 2.047 60 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 60 E C 1.892 178.542 176.600 0.083 0.000 0.987 60 E CA 0.809 57.257 56.400 0.080 0.000 0.799 60 E CB 0.221 29.954 29.700 0.054 0.000 0.752 60 E HN -0.107 nan 8.360 nan 0.000 0.449 61 K N 0.573 121.039 120.400 0.110 0.000 2.148 61 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 61 K C 1.830 178.520 176.600 0.151 0.000 1.050 61 K CA 0.900 57.254 56.287 0.112 0.000 0.942 61 K CB -0.494 32.085 32.500 0.132 0.000 0.724 61 K HN 0.445 nan 8.250 nan 0.000 0.446 62 W N 1.531 122.844 121.300 0.022 0.000 2.379 62 W HA -0.248 4.412 4.660 -0.000 0.000 0.307 62 W C 1.793 178.311 176.519 -0.001 0.000 1.200 62 W CA 1.502 58.854 57.345 0.012 0.000 1.297 62 W CB 0.017 29.482 29.460 0.008 0.000 1.140 62 W HN 0.176 nan 8.180 nan 0.000 0.507 63 Q N 1.245 121.020 119.800 -0.043 0.000 2.096 63 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 63 Q C 2.315 178.196 176.000 -0.199 0.000 0.982 63 Q CA 2.998 58.710 55.803 -0.152 0.000 0.850 63 Q CB -0.991 27.734 28.738 -0.022 0.000 0.901 63 Q HN 0.232 nan 8.270 nan 0.000 0.422 64 A N -0.897 121.850 122.820 -0.121 0.000 1.908 64 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 64 A C 2.301 179.778 177.584 -0.180 0.000 1.181 64 A CA 2.096 54.065 52.037 -0.112 0.000 0.627 64 A CB -1.084 17.885 19.000 -0.051 0.000 0.818 64 A HN 0.505 nan 8.150 nan 0.000 0.445 65 T N 0.500 114.902 114.554 -0.253 0.000 2.708 65 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 65 T C 1.828 176.252 174.700 -0.460 0.000 1.037 65 T CA 1.475 63.367 62.100 -0.347 0.000 1.146 65 T CB -0.407 68.211 68.868 -0.417 0.000 0.865 65 T HN 0.377 nan 8.240 nan 0.000 0.435 66 L N 0.943 121.792 121.223 -0.623 0.000 2.012 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 66 L C 2.494 179.194 176.870 -0.282 0.000 1.073 66 L CA 1.322 55.867 54.840 -0.492 0.000 0.748 66 L CB -0.641 41.122 42.059 -0.494 0.000 0.891 66 L HN 0.177 nan 8.230 nan 0.000 0.431 67 D N 0.128 120.392 120.400 -0.228 0.000 2.178 67 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 67 D C 2.005 178.222 176.300 -0.138 0.000 0.980 67 D CA 1.411 55.320 54.000 -0.151 0.000 0.842 67 D CB 0.040 40.770 40.800 -0.117 0.000 0.948 67 D HN 0.331 nan 8.370 nan 0.000 0.472 68 A N 0.140 122.865 122.820 -0.159 0.000 2.218 68 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 68 A C 0.567 178.059 177.584 -0.155 0.000 1.168 68 A CA 0.524 52.477 52.037 -0.139 0.000 0.804 68 A CB 0.121 19.042 19.000 -0.131 0.000 0.834 68 A HN 0.040 nan 8.150 nan 0.000 0.482 69 D N -1.717 118.574 120.400 -0.180 0.000 2.800 69 D HA -0.147 4.493 4.640 -0.000 0.000 0.232 69 D C 0.559 176.734 176.300 -0.208 0.000 1.137 69 D CA 1.180 55.072 54.000 -0.179 0.000 0.718 69 D CB -1.563 39.155 40.800 -0.137 0.000 1.084 69 D HN 0.870 nan 8.370 nan 0.000 0.432 70 V N -1.119 118.653 119.914 -0.236 0.000 3.319 70 V HA 0.263 4.383 4.120 -0.000 0.000 0.317 70 V C 0.889 176.824 176.094 -0.265 0.000 1.411 70 V CA 0.119 62.270 62.300 -0.249 0.000 1.112 70 V CB 0.145 31.847 31.823 -0.202 0.000 1.031 70 V HN 0.387 nan 8.190 nan 0.000 0.448 71 N N 2.252 120.779 118.700 -0.288 0.000 3.254 71 N HA 0.183 4.923 4.740 -0.000 0.000 0.308 71 N C -0.092 175.285 175.510 -0.222 0.000 1.281 71 N CA 0.011 52.908 53.050 -0.254 0.000 1.212 71 N CB -0.038 38.263 38.487 -0.311 0.000 1.478 71 N HN 0.626 nan 8.380 nan 0.000 0.548 72 R N 0.076 120.395 120.500 -0.300 0.000 2.744 72 R HA 0.789 5.129 4.340 -0.000 0.000 0.279 72 R C -1.130 174.934 176.300 -0.394 0.000 0.977 72 R CA -0.846 55.073 56.100 -0.302 0.000 0.906 72 R CB 2.258 32.407 30.300 -0.253 0.000 1.197 72 R HN 0.393 nan 8.270 nan 0.000 0.463 73 A N 0.857 123.435 122.820 -0.403 0.000 2.556 73 A HA 0.402 4.722 4.320 -0.000 0.000 0.294 73 A C -0.776 176.528 177.584 -0.467 0.000 1.091 73 A CA -0.791 51.017 52.037 -0.380 0.000 0.704 73 A CB 0.618 19.505 19.000 -0.189 0.000 1.300 73 A HN 0.964 nan 8.150 nan 0.000 0.406 74 W N 0.240 121.404 121.300 -0.227 0.000 2.518 74 W HA 0.279 4.939 4.660 -0.000 0.000 0.273 74 W C 0.224 176.787 176.519 0.073 0.000 1.247 74 W CA 1.074 58.357 57.345 -0.103 0.000 1.288 74 W CB 0.033 29.467 29.460 -0.044 0.000 1.107 74 W HN 0.588 nan 8.180 nan 0.000 0.586 75 F N -5.384 114.678 119.950 0.186 0.000 2.719 75 F HA 0.413 4.940 4.527 -0.000 0.000 0.309 75 F C -0.997 174.858 175.800 0.092 0.000 1.138 75 F CA -2.744 55.308 58.000 0.086 0.000 0.943 75 F CB 0.016 39.104 39.000 0.146 0.000 1.304 75 F HN -0.364 nan 8.300 nan 0.000 0.445 76 Y N 1.062 121.582 120.300 0.368 0.000 2.597 76 Y HA 0.199 4.749 4.550 -0.000 0.000 0.336 76 Y C 0.872 176.961 175.900 0.315 0.000 1.216 76 Y CA 0.345 58.621 58.100 0.294 0.000 1.463 76 Y CB -0.092 38.485 38.460 0.195 0.000 1.303 76 Y HN 0.756 nan 8.280 nan 0.000 0.576 77 H N 1.155 120.412 119.070 0.312 0.000 2.732 77 H HA 0.395 4.951 4.556 -0.000 0.000 0.351 77 H C -0.547 174.826 175.328 0.075 0.000 1.090 77 H CA 0.363 56.463 56.048 0.086 0.000 1.431 77 H CB 0.750 30.383 29.762 -0.215 0.000 1.447 77 H HN 0.533 nan 8.280 nan 0.000 0.582 78 S N 2.653 117.973 115.700 -0.634 0.000 2.533 78 S HA 0.166 4.635 4.470 -0.000 0.000 0.271 78 S C 0.220 174.451 174.600 -0.614 0.000 1.143 78 S CA -0.817 57.097 58.200 -0.476 0.000 0.891 78 S CB 1.226 64.289 63.200 -0.228 0.000 1.105 78 S HN 0.805 nan 8.310 nan 0.000 0.468 79 E N 2.247 122.237 120.200 -0.351 0.000 2.358 79 E HA 0.125 4.475 4.350 -0.000 0.000 0.195 79 E C 0.080 176.567 176.600 -0.189 0.000 1.010 79 E CA 0.717 56.990 56.400 -0.212 0.000 0.856 79 E CB 0.013 29.660 29.700 -0.088 0.000 0.795 79 E HN 0.620 nan 8.360 nan 0.000 0.504 80 I N 1.425 121.860 120.570 -0.225 0.000 2.307 80 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 80 I C 1.204 177.145 176.117 -0.293 0.000 1.054 80 I CA -0.223 60.917 61.300 -0.266 0.000 1.218 80 I CB 1.367 39.159 38.000 -0.346 0.000 1.398 80 I HN -0.197 nan 8.210 nan 0.000 0.475 81 S N 3.192 118.790 115.700 -0.170 0.000 2.383 81 S HA -0.250 4.220 4.470 -0.000 0.000 0.229 81 S C 1.910 176.546 174.600 0.061 0.000 1.030 81 S CA 2.080 60.233 58.200 -0.078 0.000 1.002 81 S CB -0.385 62.862 63.200 0.078 0.000 0.829 81 S HN 0.874 nan 8.310 nan 0.000 0.467 82 H N 1.006 120.150 119.070 0.124 0.000 2.489 82 H HA 0.104 4.660 4.556 -0.000 0.000 0.293 82 H C 1.501 176.898 175.328 0.114 0.000 1.066 82 H CA 1.488 57.623 56.048 0.145 0.000 1.305 82 H CB -0.533 29.276 29.762 0.079 0.000 1.386 82 H HN 0.432 nan 8.280 nan 0.000 0.551 83 E N 0.649 120.795 120.200 -0.090 0.000 2.427 83 E HA 0.068 4.417 4.350 -0.000 0.000 0.196 83 E C 0.103 176.730 176.600 0.045 0.000 1.028 83 E CA -0.120 56.275 56.400 -0.007 0.000 0.864 83 E CB 0.157 29.782 29.700 -0.125 0.000 0.813 83 E HN 0.474 nan 8.360 nan 0.000 0.514 84 L N 1.635 122.875 121.223 0.029 0.000 2.456 84 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 84 L C 0.072 177.048 176.870 0.177 0.000 1.189 84 L CA 0.002 54.806 54.840 -0.059 0.000 0.846 84 L CB 0.297 41.972 42.059 -0.639 0.000 1.111 84 L HN -0.080 nan 8.230 nan 0.000 0.475 85 D N 2.938 123.418 120.400 0.134 0.000 2.476 85 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 85 D C 0.234 176.646 176.300 0.186 0.000 1.291 85 D CA -0.499 53.624 54.000 0.206 0.000 0.939 85 D CB 1.163 42.083 40.800 0.201 0.000 1.221 85 D HN 0.451 nan 8.370 nan 0.000 0.567 86 I N 0.561 121.244 120.570 0.188 0.000 3.875 86 I HA 0.189 4.359 4.170 -0.000 0.000 0.329 86 I C 0.918 177.160 176.117 0.207 0.000 1.295 86 I CA -0.330 61.079 61.300 0.182 0.000 1.129 86 I CB 0.313 38.376 38.000 0.105 0.000 1.008 86 I HN 0.018 nan 8.210 nan 0.000 0.413 87 S N 1.677 117.484 115.700 0.179 0.000 2.359 87 S HA -0.244 4.226 4.470 -0.000 0.000 0.224 87 S C 1.861 176.549 174.600 0.147 0.000 1.035 87 S CA 2.209 60.494 58.200 0.141 0.000 1.018 87 S CB -0.267 63.002 63.200 0.115 0.000 0.876 87 S HN 0.697 nan 8.310 nan 0.000 0.448 88 E N 0.579 120.876 120.200 0.162 0.000 2.047 88 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 88 E C 2.267 178.986 176.600 0.198 0.000 0.987 88 E CA 0.997 57.488 56.400 0.152 0.000 0.799 88 E CB -0.449 29.326 29.700 0.125 0.000 0.752 88 E HN 0.496 nan 8.360 nan 0.000 0.449 89 G N 1.444 110.409 108.800 0.276 0.000 2.418 89 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 89 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 89 G C 1.512 176.607 174.900 0.324 0.000 1.158 89 G CA 0.842 46.209 45.100 0.446 0.000 0.771 89 G HN 0.297 nan 8.290 nan 0.000 0.545 90 L N 0.880 122.228 121.223 0.208 0.000 2.017 90 L HA 0.043 4.383 4.340 -0.000 0.000 0.208 90 L C 2.681 179.611 176.870 0.101 0.000 1.073 90 L CA 2.649 57.551 54.840 0.104 0.000 0.745 90 L CB -0.587 41.522 42.059 0.083 0.000 0.894 90 L HN 0.278 nan 8.230 nan 0.000 0.432 91 K N -1.289 119.182 120.400 0.119 0.000 2.103 91 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 91 K C 2.341 179.019 176.600 0.130 0.000 1.048 91 K CA 1.505 57.855 56.287 0.106 0.000 0.930 91 K CB -0.311 32.248 32.500 0.098 0.000 0.716 91 K HN 0.412 nan 8.250 nan 0.000 0.444 92 S N -0.231 115.574 115.700 0.175 0.000 2.359 92 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 92 S C 1.841 176.574 174.600 0.222 0.000 1.035 92 S CA 1.508 59.836 58.200 0.213 0.000 1.018 92 S CB -0.223 63.143 63.200 0.276 0.000 0.876 92 S HN 0.232 nan 8.310 nan 0.000 0.448 93 V N 1.317 121.340 119.914 0.181 0.000 2.307 93 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 93 V C 2.479 178.637 176.094 0.107 0.000 1.045 93 V CA 1.652 64.004 62.300 0.088 0.000 1.024 93 V CB -0.776 30.981 31.823 -0.110 0.000 0.651 93 V HN 0.399 nan 8.190 nan 0.000 0.449 94 V N 0.417 120.377 119.914 0.077 0.000 2.287 94 V HA -0.301 3.818 4.120 -0.000 0.000 0.248 94 V C 2.342 178.495 176.094 0.100 0.000 1.053 94 V CA 2.357 64.696 62.300 0.065 0.000 1.027 94 V CB -0.737 31.110 31.823 0.040 0.000 0.646 94 V HN 0.558 nan 8.190 nan 0.000 0.447 95 D N -1.184 119.287 120.400 0.119 0.000 2.123 95 D HA -0.201 4.439 4.640 -0.000 0.000 0.196 95 D C 2.044 178.429 176.300 0.140 0.000 0.992 95 D CA 1.827 55.898 54.000 0.118 0.000 0.833 95 D CB -0.345 40.527 40.800 0.119 0.000 0.954 95 D HN 0.639 nan 8.370 nan 0.000 0.455 96 H N 0.300 119.440 119.070 0.116 0.000 2.321 96 H HA -0.022 4.534 4.556 -0.000 0.000 0.300 96 H C 2.178 177.629 175.328 0.205 0.000 1.087 96 H CA 1.424 57.561 56.048 0.148 0.000 1.319 96 H CB -0.273 29.573 29.762 0.141 0.000 1.379 96 H HN 0.075 nan 8.280 nan 0.000 0.501 97 I N 0.278 121.011 120.570 0.272 0.000 2.226 97 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 97 I C 2.385 178.621 176.117 0.199 0.000 1.100 97 I CA 1.389 62.881 61.300 0.319 0.000 1.374 97 I CB -0.294 37.840 38.000 0.223 0.000 1.057 97 I HN 0.267 nan 8.210 nan 0.000 0.413 98 K N 0.842 121.315 120.400 0.122 0.000 2.044 98 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 98 K C 2.162 178.792 176.600 0.051 0.000 1.049 98 K CA 1.844 58.181 56.287 0.084 0.000 0.927 98 K CB -0.267 32.271 32.500 0.063 0.000 0.713 98 K HN 0.362 nan 8.250 nan 0.000 0.443 99 A N 0.784 123.612 122.820 0.014 0.000 2.021 99 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 99 A C 1.421 178.966 177.584 -0.064 0.000 1.163 99 A CA 0.970 52.990 52.037 -0.029 0.000 0.676 99 A CB 0.093 19.065 19.000 -0.046 0.000 0.818 99 A HN 0.235 nan 8.150 nan 0.000 0.453 100 N N -0.929 117.719 118.700 -0.086 0.000 2.143 100 N HA 0.107 4.847 4.740 -0.000 0.000 0.222 100 N C 0.871 176.305 175.510 -0.127 0.000 1.264 100 N CA 0.599 53.584 53.050 -0.109 0.000 0.897 100 N CB 0.790 39.139 38.487 -0.230 0.000 1.092 100 N HN 0.360 nan 8.380 nan 0.000 0.516 101 G N 2.104 110.893 108.800 -0.019 0.000 2.535 101 G HA2 0.342 4.301 3.960 -0.000 0.000 0.282 101 G HA3 0.342 4.301 3.960 -0.000 0.000 0.282 101 G C -2.170 172.671 174.900 -0.098 0.000 1.350 101 G CA -0.470 44.586 45.100 -0.074 0.000 1.039 101 G HN -0.054 nan 8.290 nan 0.000 0.509 102 P HA 0.246 nan 4.420 nan 0.000 0.274 102 P C -1.569 175.704 177.300 -0.046 0.000 1.231 102 P CA -0.172 62.898 63.100 -0.051 0.000 0.790 102 P CB 0.780 32.261 31.700 -0.365 0.000 0.951 103 Y N 0.006 120.599 120.300 0.488 0.000 2.342 103 Y HA 0.127 4.676 4.550 -0.000 0.000 0.334 103 Y C 1.715 177.848 175.900 0.388 0.000 1.067 103 Y CA 0.064 58.386 58.100 0.370 0.000 1.128 103 Y CB 1.149 39.828 38.460 0.366 0.000 1.200 103 Y HN 0.356 nan 8.280 nan 0.000 0.464 104 D N 1.833 122.433 120.400 0.333 0.000 2.317 104 D HA 0.100 4.740 4.640 -0.000 0.000 0.211 104 D C 0.754 177.202 176.300 0.246 0.000 0.966 104 D CA 0.789 54.939 54.000 0.250 0.000 0.876 104 D CB 0.604 41.476 40.800 0.121 0.000 0.927 104 D HN 0.764 nan 8.370 nan 0.000 0.519 105 G N 0.174 109.034 108.800 0.100 0.000 2.550 105 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 105 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 105 G C -1.911 172.583 174.900 -0.677 0.000 1.402 105 G CA -0.640 44.281 45.100 -0.298 0.000 0.784 105 G HN 0.074 nan 8.290 nan 0.000 0.482 106 I N -0.672 119.390 120.570 -0.846 0.000 2.894 106 I HA 0.715 4.885 4.170 -0.000 0.000 0.302 106 I C -1.301 174.411 176.117 -0.676 0.000 1.188 106 I CA -1.047 59.752 61.300 -0.835 0.000 1.014 106 I CB 2.419 39.779 38.000 -1.065 0.000 1.242 106 I HN 0.411 nan 8.210 nan 0.000 0.430 107 V N 4.842 124.326 119.914 -0.716 0.000 2.686 107 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 107 V C -0.079 175.791 176.094 -0.373 0.000 1.065 107 V CA -0.401 61.501 62.300 -0.663 0.000 0.894 107 V CB 1.591 32.666 31.823 -1.246 0.000 1.004 107 V HN 0.886 nan 8.190 nan 0.000 0.424 108 G N 2.916 111.587 108.800 -0.215 0.000 2.571 108 G HA2 0.703 4.663 3.960 -0.000 0.000 0.304 108 G HA3 0.703 4.663 3.960 -0.000 0.000 0.304 108 G C -2.074 172.795 174.900 -0.051 0.000 1.314 108 G CA -0.695 44.320 45.100 -0.142 0.000 0.975 108 G HN 0.594 nan 8.290 nan 0.000 0.485 109 L N 2.087 123.236 121.223 -0.123 0.000 2.333 109 L HA 0.682 5.022 4.340 -0.000 0.000 0.280 109 L C 1.093 177.972 176.870 0.015 0.000 1.004 109 L CA 0.878 55.667 54.840 -0.086 0.000 0.820 109 L CB 1.200 43.084 42.059 -0.292 0.000 1.247 109 L HN 1.135 nan 8.230 nan 0.000 0.416 110 S N 2.881 118.685 115.700 0.173 0.000 4.155 110 S HA -0.406 4.064 4.470 -0.000 0.000 0.542 110 S C 1.419 176.206 174.600 0.313 0.000 1.863 110 S CA 2.138 60.587 58.200 0.416 0.000 4.239 110 S CB -1.219 62.303 63.200 0.537 0.000 0.331 110 S HN 0.861 nan 8.310 nan 0.000 0.461 111 Q N 0.808 120.829 119.800 0.369 0.000 2.135 111 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 111 Q C 2.408 178.505 176.000 0.160 0.000 0.981 111 Q CA 1.526 57.492 55.803 0.272 0.000 0.856 111 Q CB -0.839 27.928 28.738 0.048 0.000 0.902 111 Q HN 0.840 nan 8.270 nan 0.000 0.425 112 G N 0.498 109.339 108.800 0.068 0.000 2.448 112 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 112 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 112 G C 1.411 176.161 174.900 -0.249 0.000 1.127 112 G CA 0.884 45.814 45.100 -0.283 0.000 0.766 112 G HN 0.416 nan 8.290 nan 0.000 0.552 113 A N 0.888 123.636 122.820 -0.121 0.000 1.930 113 A HA 0.486 4.805 4.320 -0.000 0.000 0.215 113 A C 2.770 180.276 177.584 -0.131 0.000 1.176 113 A CA 1.691 53.652 52.037 -0.126 0.000 0.632 113 A CB -0.598 18.377 19.000 -0.042 0.000 0.819 113 A HN 0.628 nan 8.150 nan 0.000 0.445 114 A N -0.191 122.527 122.820 -0.170 0.000 1.883 114 A HA -0.075 4.244 4.320 -0.000 0.000 0.217 114 A C 2.126 179.618 177.584 -0.154 0.000 1.186 114 A CA 1.823 53.743 52.037 -0.195 0.000 0.624 114 A CB -0.651 18.168 19.000 -0.301 0.000 0.822 114 A HN 0.617 nan 8.150 nan 0.000 0.444 115 L N 0.803 121.973 121.223 -0.088 0.000 2.027 115 L HA -0.121 4.218 4.340 -0.000 0.000 0.206 115 L C 2.809 179.536 176.870 -0.237 0.000 1.074 115 L CA 2.799 57.544 54.840 -0.158 0.000 0.745 115 L CB -0.720 41.221 42.059 -0.197 0.000 0.898 115 L HN 0.520 nan 8.230 nan 0.000 0.433 116 S N -2.112 113.424 115.700 -0.273 0.000 2.399 116 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 116 S C 1.999 176.508 174.600 -0.152 0.000 1.022 116 S CA 1.321 59.368 58.200 -0.254 0.000 0.983 116 S CB -0.792 62.217 63.200 -0.319 0.000 0.803 116 S HN 0.487 nan 8.310 nan 0.000 0.480 117 S N 2.100 117.732 115.700 -0.114 0.000 2.355 117 S HA 0.114 4.584 4.470 -0.000 0.000 0.222 117 S C 1.795 176.391 174.600 -0.006 0.000 1.031 117 S CA 1.338 59.551 58.200 0.021 0.000 0.993 117 S CB -0.538 62.776 63.200 0.190 0.000 0.859 117 S HN 0.528 nan 8.310 nan 0.000 0.453 118 I N 1.443 121.888 120.570 -0.208 0.000 2.208 118 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 118 I C 2.019 178.055 176.117 -0.134 0.000 1.097 118 I CA 1.265 62.381 61.300 -0.307 0.000 1.363 118 I CB -0.402 37.320 38.000 -0.463 0.000 1.051 118 I HN 0.251 nan 8.210 nan 0.000 0.413 119 I N 0.098 120.614 120.570 -0.090 0.000 2.315 119 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 119 I C 2.510 178.670 176.117 0.071 0.000 1.117 119 I CA 1.400 62.688 61.300 -0.020 0.000 1.404 119 I CB -0.623 37.371 38.000 -0.010 0.000 1.071 119 I HN 0.236 nan 8.210 nan 0.000 0.419 120 T N 0.963 115.615 114.554 0.163 0.000 2.720 120 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 120 T C 1.660 176.423 174.700 0.105 0.000 1.037 120 T CA 1.533 63.787 62.100 0.257 0.000 1.144 120 T CB -0.336 68.665 68.868 0.222 0.000 0.864 120 T HN 0.314 nan 8.240 nan 0.000 0.444 121 N N 0.938 119.689 118.700 0.086 0.000 2.289 121 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 121 N C 1.389 176.885 175.510 -0.023 0.000 1.016 121 N CA 0.916 53.992 53.050 0.044 0.000 0.872 121 N CB 0.020 38.510 38.487 0.004 0.000 0.973 121 N HN 0.308 nan 8.380 nan 0.000 0.433 122 K N -0.233 120.133 120.400 -0.057 0.000 2.438 122 K HA 0.195 4.515 4.320 -0.000 0.000 0.206 122 K C 1.348 177.880 176.600 -0.113 0.000 1.081 122 K CA -0.389 55.853 56.287 -0.075 0.000 1.053 122 K CB 0.304 32.761 32.500 -0.070 0.000 0.908 122 K HN 0.027 nan 8.250 nan 0.000 0.556 123 I N 1.841 122.298 120.570 -0.187 0.000 2.145 123 I HA -0.292 3.878 4.170 -0.000 0.000 0.244 123 I C 1.472 177.457 176.117 -0.220 0.000 1.075 123 I CA 1.876 62.985 61.300 -0.317 0.000 1.332 123 I CB -0.135 37.416 38.000 -0.748 0.000 1.033 123 I HN -0.034 nan 8.210 nan 0.000 0.410 124 S N -0.110 115.500 115.700 -0.150 0.000 2.481 124 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 124 S C 1.654 176.226 174.600 -0.045 0.000 0.996 124 S CA 1.041 59.200 58.200 -0.068 0.000 0.942 124 S CB -0.270 62.900 63.200 -0.049 0.000 0.768 124 S HN 0.537 nan 8.310 nan 0.000 0.520 125 E N 1.131 121.298 120.200 -0.056 0.000 2.166 125 E HA 0.204 4.554 4.350 -0.000 0.000 0.192 125 E C 1.803 178.382 176.600 -0.035 0.000 0.967 125 E CA 0.284 56.661 56.400 -0.037 0.000 0.840 125 E CB -0.215 29.463 29.700 -0.036 0.000 0.795 125 E HN 0.343 nan 8.360 nan 0.000 0.470 126 L N -0.093 121.099 121.223 -0.052 0.000 2.156 126 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 126 L C 0.158 177.010 176.870 -0.030 0.000 1.095 126 L CA 0.541 55.356 54.840 -0.042 0.000 0.770 126 L CB 0.274 42.298 42.059 -0.058 0.000 0.914 126 L HN -0.079 nan 8.230 nan 0.000 0.439 127 V N 0.409 120.298 119.914 -0.041 0.000 2.320 127 V HA 0.283 4.403 4.120 -0.000 0.000 0.268 127 V C -2.353 173.762 176.094 0.034 0.000 1.021 127 V CA -1.538 60.762 62.300 -0.001 0.000 0.813 127 V CB 0.793 32.601 31.823 -0.023 0.000 1.054 127 V HN -0.046 nan 8.190 nan 0.000 0.444 128 P HA 0.216 nan 4.420 nan 0.000 0.266 128 P C 0.214 177.537 177.300 0.038 0.000 1.195 128 P CA 0.627 63.741 63.100 0.023 0.000 0.768 128 P CB 0.396 32.105 31.700 0.014 0.000 0.838 129 D N -2.242 118.174 120.400 0.027 0.000 2.603 129 D HA -0.187 4.453 4.640 -0.000 0.000 0.180 129 D C 0.271 176.583 176.300 0.020 0.000 0.972 129 D CA 1.240 55.249 54.000 0.016 0.000 1.022 129 D CB -1.734 39.071 40.800 0.007 0.000 1.079 129 D HN 0.585 nan 8.370 nan 0.000 0.455 130 H N 1.863 120.909 119.070 -0.040 0.000 2.690 130 H HA 0.284 4.839 4.556 -0.000 0.000 0.314 130 H C -2.025 173.249 175.328 -0.090 0.000 1.069 130 H CA -0.877 55.138 56.048 -0.056 0.000 1.436 130 H CB 1.120 30.846 29.762 -0.061 0.000 1.462 130 H HN 0.058 nan 8.280 nan 0.000 0.511 131 P HA 0.066 nan 4.420 nan 0.000 0.279 131 P C -0.376 176.931 177.300 0.013 0.000 1.282 131 P CA -0.520 62.563 63.100 -0.027 0.000 0.788 131 P CB 1.379 33.035 31.700 -0.073 0.000 1.139 132 Q N -0.648 119.131 119.800 -0.035 0.000 2.479 132 Q HA 0.109 4.449 4.340 -0.000 0.000 0.267 132 Q C -0.057 175.933 176.000 -0.016 0.000 1.071 132 Q CA 0.331 56.087 55.803 -0.077 0.000 0.935 132 Q CB -0.126 28.607 28.738 -0.008 0.000 1.295 132 Q HN 0.336 nan 8.270 nan 0.000 0.476 133 F N 0.765 120.772 119.950 0.094 0.000 2.506 133 F HA -0.005 4.522 4.527 -0.000 0.000 0.351 133 F C 1.502 177.326 175.800 0.041 0.000 1.136 133 F CA -0.106 57.941 58.000 0.078 0.000 1.298 133 F CB 0.546 39.561 39.000 0.025 0.000 1.145 133 F HN 0.459 nan 8.300 nan 0.000 0.593 134 K N 0.814 121.368 120.400 0.256 0.000 2.167 134 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 134 K C -0.275 176.380 176.600 0.093 0.000 1.052 134 K CA 0.699 57.065 56.287 0.132 0.000 0.956 134 K CB 0.364 32.919 32.500 0.093 0.000 0.735 134 K HN 0.364 nan 8.250 nan 0.000 0.451 135 V N -0.272 119.685 119.914 0.072 0.000 2.969 135 V HA 0.358 4.477 4.120 -0.000 0.000 0.304 135 V C -1.957 174.064 176.094 -0.121 0.000 1.192 135 V CA -0.675 61.613 62.300 -0.019 0.000 0.962 135 V CB 2.314 34.112 31.823 -0.042 0.000 1.045 135 V HN -0.010 nan 8.190 nan 0.000 0.428 136 S N 4.383 119.984 115.700 -0.165 0.000 2.733 136 S HA 0.733 5.203 4.470 -0.000 0.000 0.294 136 S C -1.374 173.029 174.600 -0.329 0.000 1.149 136 S CA -0.434 57.595 58.200 -0.285 0.000 1.034 136 S CB 1.450 64.514 63.200 -0.226 0.000 1.015 136 S HN 0.819 nan 8.310 nan 0.000 0.486 137 V N 5.677 125.373 119.914 -0.363 0.000 2.347 137 V HA 0.482 4.602 4.120 -0.000 0.000 0.280 137 V C -0.382 175.499 176.094 -0.354 0.000 1.021 137 V CA -0.613 61.490 62.300 -0.328 0.000 0.847 137 V CB 1.487 33.142 31.823 -0.281 0.000 0.990 137 V HN 0.715 nan 8.190 nan 0.000 0.444 138 V N 7.007 126.661 119.914 -0.435 0.000 2.293 138 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 138 V C -0.038 175.965 176.094 -0.152 0.000 1.021 138 V CA -0.263 61.788 62.300 -0.414 0.000 0.815 138 V CB 1.117 32.418 31.823 -0.869 0.000 1.025 138 V HN 0.678 nan 8.190 nan 0.000 0.448 139 I N 3.300 123.851 120.570 -0.030 0.000 2.312 139 I HA 0.297 4.466 4.170 -0.000 0.000 0.290 139 I C 0.867 177.077 176.117 0.154 0.000 1.008 139 I CA -0.291 61.061 61.300 0.086 0.000 1.226 139 I CB 1.385 39.444 38.000 0.099 0.000 1.371 139 I HN 0.694 nan 8.210 nan 0.000 0.468 140 S N 3.501 119.356 115.700 0.258 0.000 3.631 140 S HA -0.152 4.318 4.470 -0.000 0.000 0.366 140 S C 0.556 175.385 174.600 0.382 0.000 0.993 140 S CA 0.522 58.919 58.200 0.329 0.000 1.167 140 S CB -1.274 62.067 63.200 0.236 0.000 0.909 140 S HN 1.012 nan 8.310 nan 0.000 0.478 141 G N 0.009 109.017 108.800 0.346 0.000 2.547 141 G HA2 0.666 4.626 3.960 -0.000 0.000 0.291 141 G HA3 0.666 4.626 3.960 -0.000 0.000 0.291 141 G C -0.571 174.582 174.900 0.421 0.000 1.211 141 G CA -0.379 44.893 45.100 0.288 0.000 0.950 141 G HN 0.863 nan 8.290 nan 0.000 0.504 142 Y N -2.212 118.222 120.300 0.224 0.000 2.677 142 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 142 Y C -0.222 175.668 175.900 -0.017 0.000 1.196 142 Y CA -1.157 57.022 58.100 0.132 0.000 1.059 142 Y CB 0.681 39.221 38.460 0.133 0.000 1.315 142 Y HN 0.814 nan 8.280 nan 0.000 0.455 143 S N 0.309 115.947 115.700 -0.104 0.000 2.704 143 S HA 0.655 5.125 4.470 -0.000 0.000 0.305 143 S C -1.067 173.338 174.600 -0.326 0.000 1.107 143 S CA -0.974 56.700 58.200 -0.876 0.000 0.993 143 S CB 1.093 63.547 63.200 -1.244 0.000 1.110 143 S HN 0.613 nan 8.310 nan 0.000 0.534 144 F N 2.334 121.983 119.950 -0.502 0.000 2.541 144 F HA 0.237 4.764 4.527 -0.000 0.000 0.351 144 F C 1.307 177.045 175.800 -0.104 0.000 1.209 144 F CA -0.885 57.022 58.000 -0.155 0.000 1.277 144 F CB -0.160 38.724 39.000 -0.193 0.000 1.632 144 F HN 0.638 nan 8.300 nan 0.000 0.619 145 T N -0.890 113.675 114.554 0.019 0.000 2.874 145 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 145 T C -0.329 174.359 174.700 -0.019 0.000 0.994 145 T CA -0.752 61.301 62.100 -0.079 0.000 1.015 145 T CB 2.145 70.821 68.868 -0.320 0.000 1.028 145 T HN 0.621 nan 8.240 nan 0.000 0.523 146 E N -0.576 119.617 120.200 -0.013 0.000 2.449 146 E HA 0.529 4.878 4.350 -0.000 0.000 0.278 146 E C -3.326 173.278 176.600 0.006 0.000 0.992 146 E CA -2.760 53.646 56.400 0.010 0.000 0.807 146 E CB 0.899 30.641 29.700 0.070 0.000 1.350 146 E HN 0.277 nan 8.360 nan 0.000 0.462 147 P HA 0.036 nan 4.420 nan 0.000 0.268 147 P C -0.920 176.407 177.300 0.045 0.000 1.204 147 P CA 0.098 63.210 63.100 0.021 0.000 0.768 147 P CB 0.375 32.085 31.700 0.017 0.000 0.842 148 D N 4.545 124.984 120.400 0.065 0.000 2.380 148 D HA 0.138 4.778 4.640 -0.000 0.000 0.230 148 D C -1.611 174.721 176.300 0.053 0.000 1.154 148 D CA -2.316 51.742 54.000 0.095 0.000 0.859 148 D CB 0.693 41.603 40.800 0.184 0.000 1.045 148 D HN 0.085 nan 8.370 nan 0.000 0.495 149 P HA -0.128 nan 4.420 nan 0.000 0.216 149 P C 0.508 177.763 177.300 -0.075 0.000 1.153 149 P CA 1.122 64.212 63.100 -0.018 0.000 0.858 149 P CB 0.413 32.103 31.700 -0.016 0.000 0.789 150 E N -2.610 117.490 120.200 -0.167 0.000 2.489 150 E HA -0.024 4.326 4.350 -0.000 0.000 0.193 150 E C -0.109 176.128 176.600 -0.606 0.000 1.057 150 E CA 0.414 56.595 56.400 -0.365 0.000 0.866 150 E CB -0.440 28.998 29.700 -0.436 0.000 0.916 150 E HN 0.504 nan 8.360 nan 0.000 0.500 151 H N -0.727 118.352 119.070 0.015 0.000 2.423 151 H HA 0.270 4.826 4.556 -0.000 0.000 0.237 151 H C -2.487 172.849 175.328 0.014 0.000 1.391 151 H CA -2.380 53.678 56.048 0.016 0.000 1.453 151 H CB 0.598 30.373 29.762 0.022 0.000 1.484 151 H HN -0.065 nan 8.280 nan 0.000 0.505 152 P HA -0.012 nan 4.420 nan 0.000 0.262 152 P C 1.201 178.534 177.300 0.055 0.000 1.182 152 P CA 1.387 64.514 63.100 0.045 0.000 0.761 152 P CB 0.801 32.514 31.700 0.022 0.000 0.795 153 G N 1.777 110.600 108.800 0.040 0.000 2.225 153 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 153 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 153 G C -0.002 174.920 174.900 0.037 0.000 0.988 153 G CA -0.134 44.984 45.100 0.031 0.000 0.625 153 G HN 0.561 nan 8.290 nan 0.000 0.527 154 E N -0.291 119.948 120.200 0.064 0.000 2.222 154 E HA 0.750 5.100 4.350 -0.000 0.000 0.267 154 E C -0.026 176.610 176.600 0.060 0.000 0.963 154 E CA -0.845 55.596 56.400 0.069 0.000 0.837 154 E CB 1.687 31.439 29.700 0.087 0.000 1.183 154 E HN 0.258 nan 8.360 nan 0.000 0.403 155 L N 1.557 122.808 121.223 0.045 0.000 2.333 155 L HA 0.618 4.958 4.340 -0.000 0.000 0.269 155 L C -0.040 176.869 176.870 0.066 0.000 1.010 155 L CA -0.961 53.871 54.840 -0.014 0.000 0.818 155 L CB 1.531 43.470 42.059 -0.200 0.000 1.306 155 L HN 0.531 nan 8.230 nan 0.000 0.430 156 R N 1.302 121.837 120.500 0.059 0.000 2.854 156 R HA 0.683 5.023 4.340 -0.000 0.000 0.271 156 R C -1.059 175.296 176.300 0.092 0.000 0.994 156 R CA -0.923 55.256 56.100 0.131 0.000 0.945 156 R CB 1.583 31.961 30.300 0.131 0.000 1.194 156 R HN 0.414 nan 8.270 nan 0.000 0.476 157 I N 1.625 122.282 120.570 0.144 0.000 2.556 157 I HA -0.006 4.164 4.170 -0.000 0.000 0.284 157 I C 0.968 177.195 176.117 0.183 0.000 1.114 157 I CA 0.258 61.638 61.300 0.135 0.000 1.418 157 I CB 1.340 39.432 38.000 0.153 0.000 1.394 157 I HN 0.635 nan 8.210 nan 0.000 0.552 158 T N 4.569 119.268 114.554 0.242 0.000 2.932 158 T HA -0.057 4.292 4.350 -0.000 0.000 0.312 158 T C 1.276 176.123 174.700 0.245 0.000 1.071 158 T CA 0.014 62.268 62.100 0.256 0.000 1.128 158 T CB 0.573 69.637 68.868 0.327 0.000 0.984 158 T HN 0.805 nan 8.240 nan 0.000 0.549 159 E N 2.858 123.148 120.200 0.150 0.000 2.097 159 E HA -0.226 4.124 4.350 -0.000 0.000 0.196 159 E C 2.016 178.645 176.600 0.049 0.000 1.000 159 E CA 1.604 58.057 56.400 0.090 0.000 0.804 159 E CB -0.089 29.635 29.700 0.040 0.000 0.740 159 E HN 0.725 nan 8.360 nan 0.000 0.454 160 K N -0.591 119.804 120.400 -0.008 0.000 2.160 160 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 160 K C 0.940 177.303 176.600 -0.395 0.000 1.047 160 K CA 1.601 57.725 56.287 -0.271 0.000 0.930 160 K CB -0.114 32.111 32.500 -0.459 0.000 0.720 160 K HN 0.185 nan 8.250 nan 0.000 0.450 161 F N -0.275 119.792 119.950 0.194 0.000 2.654 161 F HA 0.276 4.803 4.527 -0.000 0.000 0.303 161 F C 1.644 177.598 175.800 0.257 0.000 1.099 161 F CA -0.659 57.492 58.000 0.252 0.000 1.270 161 F CB 0.448 39.745 39.000 0.496 0.000 1.024 161 F HN -0.134 nan 8.300 nan 0.000 0.548 162 R N 0.463 121.129 120.500 0.277 0.000 2.083 162 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 162 R C 1.683 178.073 176.300 0.151 0.000 1.137 162 R CA 2.146 58.371 56.100 0.208 0.000 0.951 162 R CB -0.560 29.815 30.300 0.125 0.000 0.851 162 R HN 0.255 nan 8.270 nan 0.000 0.434 163 D N 0.212 120.663 120.400 0.085 0.000 2.117 163 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 163 D C 1.710 178.020 176.300 0.018 0.000 0.987 163 D CA 1.458 55.479 54.000 0.035 0.000 0.829 163 D CB 0.045 40.847 40.800 0.003 0.000 0.961 163 D HN -0.030 nan 8.370 nan 0.000 0.460 164 S N -0.992 114.721 115.700 0.022 0.000 2.370 164 S HA -0.129 4.341 4.470 -0.000 0.000 0.226 164 S C 1.427 175.850 174.600 -0.295 0.000 1.033 164 S CA 0.863 58.982 58.200 -0.135 0.000 1.011 164 S CB -0.398 62.730 63.200 -0.122 0.000 0.852 164 S HN 0.359 nan 8.310 nan 0.000 0.457 165 F N 1.328 121.285 119.950 0.013 0.000 2.693 165 F HA 0.409 4.936 4.527 -0.000 0.000 0.303 165 F C 1.026 176.768 175.800 -0.096 0.000 1.097 165 F CA -0.447 57.523 58.000 -0.051 0.000 1.330 165 F CB -0.061 38.912 39.000 -0.044 0.000 1.067 165 F HN 0.030 nan 8.300 nan 0.000 0.565 166 A N 0.999 123.850 122.820 0.051 0.000 2.454 166 A HA 0.477 4.796 4.320 -0.000 0.000 0.260 166 A C -0.192 177.351 177.584 -0.069 0.000 1.106 166 A CA -0.139 51.890 52.037 -0.013 0.000 0.780 166 A CB 0.081 19.079 19.000 -0.003 0.000 1.044 166 A HN 0.019 nan 8.150 nan 0.000 0.498 167 V N 4.615 124.454 119.914 -0.125 0.000 2.384 167 V HA 0.198 4.318 4.120 -0.000 0.000 0.287 167 V C 0.294 176.346 176.094 -0.070 0.000 1.020 167 V CA -0.723 61.495 62.300 -0.138 0.000 0.850 167 V CB 1.322 32.950 31.823 -0.326 0.000 0.987 167 V HN 0.954 nan 8.190 nan 0.000 0.436 168 K N 6.210 126.593 120.400 -0.028 0.000 2.355 168 K HA 0.257 4.577 4.320 -0.000 0.000 0.270 168 K C -2.237 174.359 176.600 -0.007 0.000 1.003 168 K CA -1.117 55.161 56.287 -0.015 0.000 0.957 168 K CB 0.387 32.883 32.500 -0.005 0.000 0.939 168 K HN 0.446 nan 8.250 nan 0.000 0.482 169 P HA -0.051 nan 4.420 nan 0.000 0.270 169 P C -0.807 176.498 177.300 0.009 0.000 1.223 169 P CA 0.148 63.246 63.100 -0.004 0.000 0.785 169 P CB 0.378 32.073 31.700 -0.009 0.000 0.923 170 D N -1.836 118.573 120.400 0.015 0.000 2.870 170 D HA -0.124 4.516 4.640 -0.000 0.000 0.228 170 D C 0.221 176.539 176.300 0.030 0.000 1.147 170 D CA 0.758 54.770 54.000 0.020 0.000 0.757 170 D CB -1.469 39.338 40.800 0.011 0.000 1.091 170 D HN 0.324 nan 8.370 nan 0.000 0.429 171 M N 0.261 119.888 119.600 0.046 0.000 2.251 171 M HA -0.009 4.471 4.480 -0.000 0.000 0.343 171 M C 1.884 178.219 176.300 0.058 0.000 1.245 171 M CA 0.791 56.127 55.300 0.061 0.000 1.061 171 M CB 0.437 33.098 32.600 0.102 0.000 1.723 171 M HN -0.036 nan 8.290 nan 0.000 0.449 172 K N 1.142 121.573 120.400 0.052 0.000 2.155 172 K HA -0.010 4.310 4.320 -0.000 0.000 0.203 172 K C 0.253 176.891 176.600 0.063 0.000 1.052 172 K CA 0.749 57.065 56.287 0.049 0.000 0.948 172 K CB -0.111 32.413 32.500 0.041 0.000 0.728 172 K HN 0.679 nan 8.250 nan 0.000 0.448 173 T N 2.918 117.521 114.554 0.081 0.000 2.871 173 T HA -0.051 4.299 4.350 -0.000 0.000 0.296 173 T C 0.120 174.861 174.700 0.068 0.000 0.998 173 T CA 0.357 62.512 62.100 0.092 0.000 1.162 173 T CB 0.618 69.561 68.868 0.125 0.000 0.947 173 T HN 0.090 nan 8.240 nan 0.000 0.536 174 K N 4.179 124.610 120.400 0.051 0.000 2.312 174 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 174 K C -0.162 176.440 176.600 0.004 0.000 1.062 174 K CA -0.602 55.710 56.287 0.041 0.000 0.934 174 K CB 0.319 32.845 32.500 0.043 0.000 1.027 174 K HN 0.391 nan 8.250 nan 0.000 0.478 175 M N 5.760 125.365 119.600 0.009 0.000 2.209 175 M HA 0.340 4.820 4.480 -0.000 0.000 0.355 175 M C -0.296 176.030 176.300 0.045 0.000 1.171 175 M CA -0.477 54.780 55.300 -0.071 0.000 1.069 175 M CB 0.758 33.310 32.600 -0.079 0.000 1.622 175 M HN 0.490 nan 8.290 nan 0.000 0.459 176 I N 3.745 124.272 120.570 -0.073 0.000 2.411 176 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 176 I C -1.016 175.083 176.117 -0.030 0.000 1.012 176 I CA -0.342 61.006 61.300 0.081 0.000 1.119 176 I CB 1.003 39.042 38.000 0.064 0.000 1.261 176 I HN 0.465 nan 8.210 nan 0.000 0.448 177 F N 6.608 126.659 119.950 0.169 0.000 2.394 177 F HA 0.562 5.089 4.527 -0.000 0.000 0.340 177 F C 0.261 176.132 175.800 0.119 0.000 1.105 177 F CA -0.392 57.718 58.000 0.183 0.000 1.124 177 F CB 1.249 40.436 39.000 0.311 0.000 1.145 177 F HN 0.189 nan 8.300 nan 0.000 0.505 178 I N 4.098 124.806 120.570 0.230 0.000 2.498 178 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 178 I C -1.311 174.915 176.117 0.182 0.000 1.032 178 I CA -0.961 60.395 61.300 0.093 0.000 1.073 178 I CB 1.886 39.947 38.000 0.102 0.000 1.251 178 I HN 0.502 nan 8.210 nan 0.000 0.426 179 Y N 2.978 123.411 120.300 0.222 0.000 2.609 179 Y HA 0.831 5.381 4.550 -0.000 0.000 0.336 179 Y C -0.291 175.525 175.900 -0.141 0.000 1.129 179 Y CA -1.551 56.627 58.100 0.130 0.000 1.040 179 Y CB 0.954 39.480 38.460 0.111 0.000 1.310 179 Y HN 0.505 nan 8.280 nan 0.000 0.460 180 G N 0.016 108.776 108.800 -0.067 0.000 2.343 180 G HA2 0.526 4.485 3.960 -0.000 0.000 0.319 180 G HA3 0.526 4.485 3.960 -0.000 0.000 0.319 180 G C 0.358 175.178 174.900 -0.133 0.000 1.126 180 G CA -0.537 44.209 45.100 -0.590 0.000 0.889 180 G HN 1.189 nan 8.290 nan 0.000 0.457 181 A N 1.777 124.511 122.820 -0.144 0.000 2.019 181 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 181 A C 2.221 179.804 177.584 -0.002 0.000 1.164 181 A CA 1.880 53.907 52.037 -0.017 0.000 0.644 181 A CB -0.035 18.959 19.000 -0.010 0.000 0.805 181 A HN 0.539 nan 8.150 nan 0.000 0.449 182 S N -0.035 115.663 115.700 -0.002 0.000 2.556 182 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 182 S C 0.256 174.883 174.600 0.045 0.000 0.970 182 S CA -0.359 57.857 58.200 0.026 0.000 0.912 182 S CB -0.128 63.096 63.200 0.039 0.000 0.790 182 S HN 0.583 nan 8.310 nan 0.000 0.504 183 D N 2.254 122.692 120.400 0.063 0.000 2.358 183 D HA 0.089 4.728 4.640 -0.000 0.000 0.258 183 D C 0.737 177.069 176.300 0.053 0.000 1.223 183 D CA 0.348 54.412 54.000 0.107 0.000 0.886 183 D CB 0.707 41.619 40.800 0.187 0.000 1.120 183 D HN 0.279 nan 8.370 nan 0.000 0.482 184 Q N 2.435 122.248 119.800 0.021 0.000 2.391 184 Q HA 0.129 4.469 4.340 -0.000 0.000 0.211 184 Q C 1.720 177.677 176.000 -0.072 0.000 0.908 184 Q CA 0.228 56.017 55.803 -0.023 0.000 0.920 184 Q CB 0.459 29.181 28.738 -0.027 0.000 1.056 184 Q HN 0.566 nan 8.270 nan 0.000 0.523 185 A N 0.707 123.451 122.820 -0.127 0.000 1.873 185 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 185 A C 1.104 178.552 177.584 -0.227 0.000 1.186 185 A CA 0.939 52.815 52.037 -0.267 0.000 0.616 185 A CB 0.275 18.930 19.000 -0.575 0.000 0.823 185 A HN 0.143 nan 8.150 nan 0.000 0.442 186 V N 1.339 121.187 119.914 -0.110 0.000 2.380 186 V HA 0.259 4.378 4.120 -0.000 0.000 0.268 186 V C -2.818 173.309 176.094 0.055 0.000 1.008 186 V CA -1.644 60.653 62.300 -0.004 0.000 0.823 186 V CB 1.063 32.995 31.823 0.182 0.000 1.053 186 V HN 0.140 nan 8.190 nan 0.000 0.446 187 P HA 0.030 nan 4.420 nan 0.000 0.266 187 P C 1.214 178.503 177.300 -0.018 0.000 1.195 187 P CA 0.362 63.457 63.100 -0.008 0.000 0.768 187 P CB 0.719 32.399 31.700 -0.034 0.000 0.838 188 S N 1.808 117.477 115.700 -0.051 0.000 2.440 188 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 188 S C 1.880 176.320 174.600 -0.267 0.000 1.010 188 S CA 1.297 59.375 58.200 -0.204 0.000 0.972 188 S CB -1.342 61.690 63.200 -0.280 0.000 0.774 188 S HN 0.328 nan 8.310 nan 0.000 0.501 189 V N 2.645 122.475 119.914 -0.141 0.000 2.380 189 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 189 V C 2.691 178.766 176.094 -0.033 0.000 1.063 189 V CA 2.223 64.470 62.300 -0.089 0.000 1.055 189 V CB -0.633 31.161 31.823 -0.048 0.000 0.657 189 V HN 0.572 nan 8.190 nan 0.000 0.455 190 R N -0.297 120.192 120.500 -0.019 0.000 2.075 190 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 190 R C 2.457 178.838 176.300 0.135 0.000 1.126 190 R CA 1.654 57.783 56.100 0.048 0.000 0.963 190 R CB -0.577 29.754 30.300 0.051 0.000 0.858 190 R HN 0.556 nan 8.270 nan 0.000 0.435 191 S N 1.151 116.902 115.700 0.085 0.000 2.387 191 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 191 S C 1.705 176.321 174.600 0.028 0.000 1.026 191 S CA 1.081 59.382 58.200 0.167 0.000 0.972 191 S CB -0.002 63.329 63.200 0.218 0.000 0.814 191 S HN 0.299 nan 8.310 nan 0.000 0.477 192 K N 0.221 120.510 120.400 -0.185 0.000 2.097 192 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 192 K C 1.951 178.567 176.600 0.027 0.000 1.050 192 K CA 1.231 57.421 56.287 -0.162 0.000 0.938 192 K CB -0.298 32.052 32.500 -0.250 0.000 0.718 192 K HN 0.377 nan 8.250 nan 0.000 0.442 193 Y N 1.482 121.746 120.300 -0.060 0.000 2.128 193 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 193 Y C 2.049 177.927 175.900 -0.036 0.000 1.154 193 Y CA 1.273 59.348 58.100 -0.042 0.000 1.149 193 Y CB -0.176 38.257 38.460 -0.045 0.000 0.976 193 Y HN -0.033 nan 8.280 nan 0.000 0.505 194 L N -0.424 120.928 121.223 0.216 0.000 2.056 194 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 194 L C 2.284 179.183 176.870 0.048 0.000 1.078 194 L CA 2.009 56.970 54.840 0.203 0.000 0.749 194 L CB -1.524 40.771 42.059 0.394 0.000 0.901 194 L HN 0.451 nan 8.230 nan 0.000 0.433 195 Y N 0.496 120.452 120.300 -0.573 0.000 2.139 195 Y HA -0.331 4.219 4.550 -0.000 0.000 0.282 195 Y C 2.139 177.832 175.900 -0.345 0.000 1.179 195 Y CA 2.266 59.745 58.100 -1.035 0.000 1.161 195 Y CB -0.439 37.436 38.460 -0.974 0.000 0.970 195 Y HN 0.331 nan 8.280 nan 0.000 0.511 196 D N 0.455 120.726 120.400 -0.214 0.000 2.178 196 D HA -0.188 4.452 4.640 -0.000 0.000 0.201 196 D C 2.266 178.388 176.300 -0.297 0.000 0.980 196 D CA 1.738 55.572 54.000 -0.277 0.000 0.842 196 D CB -0.292 40.383 40.800 -0.208 0.000 0.948 196 D HN 0.521 nan 8.370 nan 0.000 0.472 197 I N -0.018 120.390 120.570 -0.270 0.000 2.179 197 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 197 I C 2.146 178.091 176.117 -0.286 0.000 1.088 197 I CA 1.123 62.252 61.300 -0.284 0.000 1.357 197 I CB -0.392 37.431 38.000 -0.295 0.000 1.051 197 I HN 0.007 nan 8.210 nan 0.000 0.409 198 Y N 0.122 120.340 120.300 -0.136 0.000 2.181 198 Y HA -0.255 4.295 4.550 -0.000 0.000 0.288 198 Y C 2.377 178.165 175.900 -0.186 0.000 1.146 198 Y CA 1.166 59.211 58.100 -0.091 0.000 1.164 198 Y CB -0.540 37.949 38.460 0.049 0.000 0.982 198 Y HN 0.088 nan 8.280 nan 0.000 0.515 199 L N 0.871 121.953 121.223 -0.234 0.000 2.012 199 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 199 L C 2.379 179.150 176.870 -0.164 0.000 1.073 199 L CA 1.905 56.570 54.840 -0.292 0.000 0.748 199 L CB -0.706 41.024 42.059 -0.547 0.000 0.891 199 L HN 0.148 nan 8.230 nan 0.000 0.431 200 K N -0.788 119.510 120.400 -0.169 0.000 2.057 200 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 200 K C 1.954 178.500 176.600 -0.090 0.000 1.049 200 K CA 1.410 57.623 56.287 -0.124 0.000 0.931 200 K CB -0.273 32.144 32.500 -0.139 0.000 0.714 200 K HN 0.417 nan 8.250 nan 0.000 0.440 201 A N 0.698 123.464 122.820 -0.090 0.000 2.019 201 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 201 A C 1.590 179.160 177.584 -0.024 0.000 1.164 201 A CA 1.128 53.130 52.037 -0.059 0.000 0.644 201 A CB -0.152 18.807 19.000 -0.068 0.000 0.805 201 A HN 0.389 nan 8.150 nan 0.000 0.449 202 Q N 0.014 119.804 119.800 -0.017 0.000 2.222 202 Q HA 0.060 4.400 4.340 -0.000 0.000 0.206 202 Q C -0.530 175.459 176.000 -0.018 0.000 0.877 202 Q CA -0.187 55.614 55.803 -0.003 0.000 0.958 202 Q CB 0.002 28.750 28.738 0.018 0.000 1.075 202 Q HN 0.689 nan 8.270 nan 0.000 0.483 203 N N 0.439 119.120 118.700 -0.032 0.000 2.721 203 N HA -0.220 4.520 4.740 -0.000 0.000 0.249 203 N C 0.715 176.207 175.510 -0.030 0.000 1.072 203 N CA 1.166 54.198 53.050 -0.030 0.000 0.710 203 N CB -1.568 36.908 38.487 -0.018 0.000 0.993 203 N HN 0.604 nan 8.380 nan 0.000 0.547 204 G N -0.602 108.170 108.800 -0.045 0.000 2.148 204 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.254 204 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.254 204 G C 0.004 174.892 174.900 -0.021 0.000 0.981 204 G CA 0.281 45.356 45.100 -0.041 0.000 0.670 204 G HN 0.628 nan 8.290 nan 0.000 0.528 205 N N 0.899 119.590 118.700 -0.015 0.000 2.406 205 N HA 0.193 4.933 4.740 -0.000 0.000 0.269 205 N C 1.447 176.965 175.510 0.014 0.000 1.210 205 N CA 0.155 53.207 53.050 0.004 0.000 0.966 205 N CB 0.196 38.689 38.487 0.010 0.000 1.293 205 N HN 0.508 nan 8.380 nan 0.000 0.491 206 K N 1.888 122.303 120.400 0.026 0.000 2.555 206 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 206 K C 0.726 177.358 176.600 0.052 0.000 1.032 206 K CA 0.584 56.902 56.287 0.051 0.000 1.004 206 K CB 0.451 32.986 32.500 0.058 0.000 0.804 206 K HN 0.592 nan 8.250 nan 0.000 0.496 207 E N 0.702 120.927 120.200 0.042 0.000 2.285 207 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 207 E C 1.383 178.018 176.600 0.057 0.000 0.997 207 E CA 0.671 57.100 56.400 0.047 0.000 0.845 207 E CB 0.302 30.024 29.700 0.037 0.000 0.782 207 E HN 0.189 nan 8.360 nan 0.000 0.491 208 K N 0.152 120.585 120.400 0.055 0.000 2.348 208 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 208 K C -0.112 176.538 176.600 0.083 0.000 1.052 208 K CA 0.261 56.585 56.287 0.062 0.000 1.004 208 K CB 1.555 34.087 32.500 0.053 0.000 0.873 208 K HN -0.126 nan 8.250 nan 0.000 0.523 209 V N 2.864 122.831 119.914 0.088 0.000 2.447 209 V HA 0.306 4.425 4.120 -0.000 0.000 0.292 209 V C -0.967 175.264 176.094 0.229 0.000 1.021 209 V CA -0.839 61.541 62.300 0.132 0.000 0.850 209 V CB 1.364 33.184 31.823 -0.006 0.000 1.005 209 V HN 0.014 nan 8.190 nan 0.000 0.426 210 L N 3.731 125.138 121.223 0.307 0.000 2.330 210 L HA 0.977 5.317 4.340 -0.000 0.000 0.271 210 L C 0.210 177.246 176.870 0.277 0.000 1.013 210 L CA -0.390 54.580 54.840 0.216 0.000 0.816 210 L CB 2.017 44.168 42.059 0.153 0.000 1.287 210 L HN 0.738 nan 8.230 nan 0.000 0.435 211 A N 1.637 124.413 122.820 -0.074 0.000 2.374 211 A HA 0.805 5.125 4.320 -0.000 0.000 0.305 211 A C -1.843 175.446 177.584 -0.491 0.000 1.053 211 A CA -0.371 51.560 52.037 -0.177 0.000 0.726 211 A CB 0.782 19.542 19.000 -0.399 0.000 1.229 211 A HN 0.531 nan 8.150 nan 0.000 0.431 212 Y N 0.667 120.819 120.300 -0.248 0.000 2.338 212 Y HA 0.468 5.017 4.550 -0.000 0.000 0.333 212 Y C 0.174 175.792 175.900 -0.470 0.000 0.968 212 Y CA -0.336 57.620 58.100 -0.240 0.000 1.123 212 Y CB 2.046 40.440 38.460 -0.109 0.000 1.165 212 Y HN 0.787 nan 8.280 nan 0.000 0.452 213 E N 3.698 123.742 120.200 -0.259 0.000 2.175 213 E HA 0.311 4.660 4.350 -0.000 0.000 0.278 213 E C -1.131 175.450 176.600 -0.031 0.000 0.969 213 E CA -0.713 55.521 56.400 -0.276 0.000 0.796 213 E CB 0.795 30.432 29.700 -0.105 0.000 1.104 213 E HN 0.806 nan 8.360 nan 0.000 0.395 214 H N 1.871 120.929 119.070 -0.019 0.000 2.651 214 H HA 0.417 4.973 4.556 -0.000 0.000 0.353 214 H C -2.147 173.208 175.328 0.046 0.000 1.178 214 H CA -2.202 53.858 56.048 0.019 0.000 1.224 214 H CB 1.158 30.929 29.762 0.015 0.000 1.702 214 H HN 0.248 nan 8.280 nan 0.000 0.550 215 P HA 0.049 nan 4.420 nan 0.000 0.236 215 P C 0.691 178.031 177.300 0.067 0.000 1.177 215 P CA 0.671 63.800 63.100 0.049 0.000 0.773 215 P CB 0.061 31.805 31.700 0.073 0.000 0.878 216 G N -0.123 108.812 108.800 0.225 0.000 2.535 216 G HA2 0.447 4.407 3.960 -0.000 0.000 0.282 216 G HA3 0.447 4.407 3.960 -0.000 0.000 0.282 216 G C 0.549 175.547 174.900 0.162 0.000 1.350 216 G CA -0.024 45.226 45.100 0.251 0.000 1.039 216 G HN 0.215 nan 8.290 nan 0.000 0.509 217 G N -1.942 106.983 108.800 0.208 0.000 3.022 217 G HA2 0.328 4.288 3.960 -0.000 0.000 0.157 217 G HA3 0.328 4.288 3.960 -0.000 0.000 0.157 217 G C -0.481 174.579 174.900 0.267 0.000 1.468 217 G CA -0.411 44.798 45.100 0.182 0.000 1.058 217 G HN 0.655 nan 8.290 nan 0.000 0.581 218 H N 0.825 119.976 119.070 0.134 0.000 3.092 218 H HA 0.514 5.070 4.556 -0.000 0.000 0.263 218 H C 0.327 175.744 175.328 0.148 0.000 1.611 218 H CA -0.047 56.087 56.048 0.143 0.000 1.457 218 H CB -0.729 29.087 29.762 0.090 0.000 1.731 218 H HN 0.444 nan 8.280 nan 0.000 0.532 219 M N 0.990 120.595 119.600 0.008 0.000 2.643 219 M HA 0.369 4.849 4.480 -0.000 0.000 0.276 219 M C -1.741 174.554 176.300 -0.007 0.000 1.200 219 M CA -1.260 54.047 55.300 0.012 0.000 0.863 219 M CB 1.431 34.064 32.600 0.055 0.000 1.711 219 M HN -0.103 nan 8.290 nan 0.000 0.492 220 V N 2.957 122.884 119.914 0.021 0.000 2.508 220 V HA 0.369 4.489 4.120 -0.000 0.000 0.281 220 V C -1.848 174.169 176.094 -0.128 0.000 1.041 220 V CA -0.893 61.416 62.300 0.015 0.000 1.016 220 V CB 0.374 32.280 31.823 0.138 0.000 0.984 220 V HN 0.693 nan 8.190 nan 0.000 0.478 221 P HA 0.213 nan 4.420 nan 0.000 0.274 221 P C -0.143 177.052 177.300 -0.175 0.000 1.237 221 P CA -0.329 62.541 63.100 -0.383 0.000 0.793 221 P CB 0.744 32.127 31.700 -0.529 0.000 0.977 222 N N -0.623 117.997 118.700 -0.133 0.000 2.113 222 N HA 0.025 4.765 4.740 -0.000 0.000 0.223 222 N C 0.291 175.763 175.510 -0.062 0.000 1.310 222 N CA -0.381 52.621 53.050 -0.080 0.000 0.896 222 N CB 0.405 38.856 38.487 -0.059 0.000 1.097 222 N HN 0.174 nan 8.380 nan 0.000 0.507 223 K N 3.366 123.730 120.400 -0.060 0.000 2.416 223 K HA 0.008 4.328 4.320 -0.000 0.000 0.283 223 K C 1.301 177.880 176.600 -0.035 0.000 1.037 223 K CA 0.056 56.324 56.287 -0.033 0.000 0.995 223 K CB 1.270 33.763 32.500 -0.012 0.000 0.938 223 K HN 0.295 nan 8.250 nan 0.000 0.475 224 K N 2.910 123.295 120.400 -0.026 0.000 2.077 224 K HA -0.260 4.059 4.320 -0.000 0.000 0.213 224 K C 0.860 177.446 176.600 -0.024 0.000 1.051 224 K CA 2.440 58.712 56.287 -0.026 0.000 0.929 224 K CB -0.318 32.172 32.500 -0.017 0.000 0.715 224 K HN 0.634 nan 8.250 nan 0.000 0.451 225 D N 0.806 121.200 120.400 -0.009 0.000 2.312 225 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 225 D C 1.780 178.082 176.300 0.003 0.000 0.964 225 D CA 0.832 54.834 54.000 0.003 0.000 0.877 225 D CB 0.056 40.867 40.800 0.018 0.000 0.924 225 D HN 0.383 nan 8.370 nan 0.000 0.515 226 I N 0.685 121.245 120.570 -0.017 0.000 2.685 226 I HA 0.042 4.212 4.170 -0.000 0.000 0.251 226 I C 2.577 178.606 176.117 -0.147 0.000 1.102 226 I CA 0.437 61.711 61.300 -0.044 0.000 1.442 226 I CB -0.830 37.161 38.000 -0.015 0.000 1.194 226 I HN 0.135 nan 8.210 nan 0.000 0.448 227 I N -0.565 119.933 120.570 -0.122 0.000 2.617 227 I HA -0.095 4.075 4.170 -0.000 0.000 0.256 227 I C 2.630 178.668 176.117 -0.132 0.000 1.167 227 I CA 0.920 62.133 61.300 -0.144 0.000 1.469 227 I CB -0.420 37.519 38.000 -0.102 0.000 1.098 227 I HN 0.052 nan 8.210 nan 0.000 0.436 228 R N 1.607 122.051 120.500 -0.093 0.000 2.070 228 R HA -0.054 4.286 4.340 -0.000 0.000 0.233 228 R C -0.160 176.091 176.300 -0.082 0.000 1.137 228 R CA 1.978 58.037 56.100 -0.069 0.000 0.945 228 R CB -1.815 28.462 30.300 -0.038 0.000 0.845 228 R HN 0.396 nan 8.270 nan 0.000 0.430 229 P HA -0.119 nan 4.420 nan 0.000 0.218 229 P C 1.171 178.368 177.300 -0.172 0.000 1.149 229 P CA 1.253 64.313 63.100 -0.066 0.000 0.817 229 P CB -0.055 31.659 31.700 0.023 0.000 0.785 230 I N -1.076 119.261 120.570 -0.387 0.000 2.179 230 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 230 I C 2.207 178.211 176.117 -0.188 0.000 1.088 230 I CA 1.398 62.429 61.300 -0.448 0.000 1.357 230 I CB -0.754 36.942 38.000 -0.507 0.000 1.051 230 I HN -0.189 nan 8.210 nan 0.000 0.409 231 V N 0.541 120.374 119.914 -0.135 0.000 2.515 231 V HA -0.253 3.867 4.120 -0.000 0.000 0.250 231 V C 2.299 178.367 176.094 -0.043 0.000 1.058 231 V CA 1.757 64.014 62.300 -0.071 0.000 1.064 231 V CB -0.671 31.120 31.823 -0.052 0.000 0.675 231 V HN 0.433 nan 8.190 nan 0.000 0.461 232 E N -0.461 119.716 120.200 -0.039 0.000 2.077 232 E HA -0.242 4.107 4.350 -0.000 0.000 0.193 232 E C 2.399 179.002 176.600 0.005 0.000 0.989 232 E CA 1.175 57.569 56.400 -0.010 0.000 0.800 232 E CB -0.137 29.564 29.700 0.001 0.000 0.746 232 E HN 0.546 nan 8.360 nan 0.000 0.452 233 Q N 0.237 120.043 119.800 0.010 0.000 2.119 233 Q HA -0.119 4.220 4.340 -0.000 0.000 0.201 233 Q C 2.293 178.304 176.000 0.018 0.000 0.972 233 Q CA 0.984 56.810 55.803 0.038 0.000 0.847 233 Q CB -0.121 28.671 28.738 0.089 0.000 0.903 233 Q HN 0.413 nan 8.270 nan 0.000 0.433 234 I N 0.827 121.391 120.570 -0.010 0.000 2.163 234 I HA -0.271 3.899 4.170 -0.000 0.000 0.240 234 I C 2.557 178.672 176.117 -0.003 0.000 1.081 234 I CA 1.796 63.086 61.300 -0.017 0.000 1.353 234 I CB -0.672 37.305 38.000 -0.038 0.000 1.054 234 I HN 0.274 nan 8.210 nan 0.000 0.407 235 T N -1.503 113.050 114.554 -0.001 0.000 2.788 235 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 235 T C 1.992 176.698 174.700 0.011 0.000 1.044 235 T CA 1.446 63.549 62.100 0.005 0.000 1.139 235 T CB -0.740 68.130 68.868 0.003 0.000 0.867 235 T HN 0.460 nan 8.240 nan 0.000 0.454 236 S N 2.292 118.001 115.700 0.014 0.000 2.402 236 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 236 S C 2.360 176.974 174.600 0.022 0.000 1.021 236 S CA 1.250 59.462 58.200 0.019 0.000 0.974 236 S CB -0.975 62.239 63.200 0.024 0.000 0.800 236 S HN 0.803 nan 8.310 nan 0.000 0.484 237 S N 2.091 117.805 115.700 0.023 0.000 2.428 237 S HA 0.147 4.617 4.470 -0.000 0.000 0.230 237 S C 1.761 176.377 174.600 0.027 0.000 1.014 237 S CA 0.630 58.846 58.200 0.027 0.000 0.957 237 S CB -0.840 62.376 63.200 0.027 0.000 0.784 237 S HN 0.547 nan 8.310 nan 0.000 0.499 238 L N 0.670 121.906 121.223 0.022 0.000 2.552 238 L HA 0.154 4.494 4.340 -0.000 0.000 0.227 238 L C 1.371 178.253 176.870 0.019 0.000 1.146 238 L CA 0.342 55.196 54.840 0.024 0.000 0.858 238 L CB -0.348 41.724 42.059 0.021 0.000 0.969 238 L HN 0.415 nan 8.230 nan 0.000 0.451 239 Q N 0.000 119.810 119.800 0.017 0.000 2.315 239 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 239 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 239 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481