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 1lql_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKYDITAV LNEDSSMTAI SDQFQITLDA RPKHTAKGFG PLAALLSGLA DATA SEQUENCE AcELATANLM APAKMITINK LLMNVTGSRS TNPTDGYFGL REINLHWEIH DATA SEQUENCE SPNSETEIKE FIDFVSKRcP AHNTLQGVSQ LKINVNVTLV H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 D N 0.987 121.385 120.400 -0.002 0.000 2.103 2 D HA -0.011 4.629 4.640 -0.000 0.000 0.199 2 D C 0.540 176.810 176.300 -0.050 0.000 0.978 2 D CA 1.008 54.997 54.000 -0.019 0.000 0.829 2 D CB 0.424 41.218 40.800 -0.011 0.000 0.981 2 D HN 0.149 nan 8.370 nan 0.000 0.464 3 K N 2.071 122.438 120.400 -0.055 0.000 2.285 3 K HA 0.228 4.548 4.320 -0.000 0.000 0.286 3 K C 0.363 176.824 176.600 -0.231 0.000 1.072 3 K CA -0.165 56.025 56.287 -0.162 0.000 0.913 3 K CB 1.375 33.797 32.500 -0.130 0.000 1.067 3 K HN -0.043 nan 8.250 nan 0.000 0.479 4 K N 2.581 122.777 120.400 -0.340 0.000 2.166 4 K HA 0.448 4.768 4.320 -0.000 0.000 0.245 4 K C -0.531 175.750 176.600 -0.531 0.000 0.967 4 K CA -0.768 55.363 56.287 -0.260 0.000 0.863 4 K CB 1.222 33.648 32.500 -0.123 0.000 1.107 4 K HN 0.362 nan 8.250 nan 0.000 0.436 5 Y N -0.232 120.073 120.300 0.007 0.000 2.421 5 Y HA 0.228 4.778 4.550 -0.000 0.000 0.339 5 Y C -0.479 175.426 175.900 0.007 0.000 0.996 5 Y CA -0.882 57.223 58.100 0.008 0.000 1.046 5 Y CB 2.173 40.637 38.460 0.005 0.000 1.226 5 Y HN 0.434 nan 8.280 nan 0.000 0.445 6 D N 3.328 123.812 120.400 0.141 0.000 2.473 6 D HA 0.431 5.071 4.640 -0.000 0.000 0.253 6 D C -1.506 174.842 176.300 0.079 0.000 1.233 6 D CA -0.102 53.950 54.000 0.086 0.000 0.908 6 D CB 1.290 42.117 40.800 0.045 0.000 1.170 6 D HN 0.400 nan 8.370 nan 0.000 0.558 7 I N 1.619 122.229 120.570 0.067 0.000 2.957 7 I HA 0.533 4.703 4.170 -0.000 0.000 0.310 7 I C -0.336 175.799 176.117 0.030 0.000 1.063 7 I CA -0.304 61.025 61.300 0.049 0.000 1.033 7 I CB 2.324 40.349 38.000 0.042 0.000 1.230 7 I HN 0.419 nan 8.210 nan 0.000 0.447 8 T N 1.912 116.480 114.554 0.023 0.000 3.172 8 T HA 0.896 5.246 4.350 -0.000 0.000 0.320 8 T C -1.162 173.544 174.700 0.010 0.000 1.085 8 T CA -0.713 61.396 62.100 0.015 0.000 1.052 8 T CB 1.193 70.069 68.868 0.013 0.000 1.107 8 T HN 0.802 nan 8.240 nan 0.000 0.458 9 A N 2.755 125.579 122.820 0.005 0.000 2.350 9 A HA 0.882 5.202 4.320 -0.000 0.000 0.324 9 A C -0.515 177.069 177.584 0.001 0.000 1.118 9 A CA -0.846 51.193 52.037 0.003 0.000 0.783 9 A CB 1.589 20.588 19.000 -0.001 0.000 1.236 9 A HN 1.036 nan 8.150 nan 0.000 0.457 10 V N 2.074 121.989 119.914 0.001 0.000 2.628 10 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 10 V C -0.598 175.495 176.094 -0.001 0.000 1.045 10 V CA -0.692 61.608 62.300 0.000 0.000 0.905 10 V CB 1.606 33.430 31.823 0.001 0.000 0.997 10 V HN 0.826 nan 8.190 nan 0.000 0.436 11 L N 5.195 126.417 121.223 -0.003 0.000 2.261 11 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 11 L C 0.246 177.115 176.870 -0.002 0.000 1.059 11 L CA 0.365 55.203 54.840 -0.004 0.000 0.816 11 L CB 0.013 42.069 42.059 -0.007 0.000 1.191 11 L HN 0.667 nan 8.230 nan 0.000 0.431 12 N N 3.473 122.173 118.700 -0.001 0.000 2.418 12 N HA 0.240 4.980 4.740 -0.000 0.000 0.283 12 N C -0.159 175.350 175.510 -0.001 0.000 1.267 12 N CA -0.623 52.427 53.050 -0.000 0.000 0.975 12 N CB 0.527 39.015 38.487 0.002 0.000 1.167 12 N HN 0.605 nan 8.380 nan 0.000 0.581 13 E N -0.095 120.104 120.200 -0.000 0.000 2.605 13 E HA -0.012 4.338 4.350 -0.000 0.000 0.255 13 E C -0.212 176.388 176.600 0.000 0.000 1.369 13 E CA -0.065 56.335 56.400 -0.000 0.000 1.017 13 E CB 0.159 29.860 29.700 0.000 0.000 1.086 13 E HN 0.727 nan 8.360 nan 0.000 0.605 14 D N -0.628 119.773 120.400 0.001 0.000 3.018 14 D HA -0.287 4.353 4.640 -0.000 0.000 0.224 14 D C 0.134 176.433 176.300 -0.001 0.000 1.185 14 D CA 1.073 55.073 54.000 0.001 0.000 0.858 14 D CB -2.071 38.730 40.800 0.003 0.000 1.112 14 D HN 0.539 nan 8.370 nan 0.000 0.415 15 S N -3.808 111.890 115.700 -0.003 0.000 3.402 15 S HA -0.346 4.124 4.470 -0.000 0.000 0.329 15 S C 0.516 175.113 174.600 -0.005 0.000 1.194 15 S CA 1.054 59.250 58.200 -0.005 0.000 0.951 15 S CB -2.829 60.367 63.200 -0.007 0.000 0.975 15 S HN 1.867 nan 8.310 nan 0.000 0.574 16 S N 0.265 115.963 115.700 -0.002 0.000 2.616 16 S HA 0.797 5.267 4.470 -0.000 0.000 0.277 16 S C -0.249 174.352 174.600 0.002 0.000 1.234 16 S CA -0.954 57.246 58.200 0.000 0.000 1.028 16 S CB 1.162 64.364 63.200 0.004 0.000 0.988 16 S HN 0.449 nan 8.310 nan 0.000 0.522 17 M N 2.479 122.082 119.600 0.004 0.000 2.383 17 M HA 0.411 4.891 4.480 -0.000 0.000 0.325 17 M C -0.265 176.039 176.300 0.006 0.000 1.092 17 M CA -0.472 54.830 55.300 0.003 0.000 0.961 17 M CB 2.553 35.153 32.600 0.001 0.000 1.672 17 M HN 0.891 nan 8.290 nan 0.000 0.438 18 T N 0.254 114.812 114.554 0.005 0.000 2.797 18 T HA 0.874 5.223 4.350 -0.000 0.000 0.279 18 T C -0.493 174.210 174.700 0.006 0.000 0.991 18 T CA -0.816 61.288 62.100 0.007 0.000 0.979 18 T CB 1.420 70.293 68.868 0.009 0.000 0.943 18 T HN 0.754 nan 8.240 nan 0.000 0.444 19 A N 3.441 126.264 122.820 0.004 0.000 2.306 19 A HA 0.842 5.162 4.320 -0.000 0.000 0.330 19 A C -0.677 176.918 177.584 0.018 0.000 1.146 19 A CA -0.917 51.123 52.037 0.006 0.000 0.827 19 A CB 0.358 19.355 19.000 -0.006 0.000 1.178 19 A HN 0.823 nan 8.150 nan 0.000 0.490 20 I N 0.377 120.962 120.570 0.025 0.000 2.582 20 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 20 I C 0.013 176.163 176.117 0.055 0.000 1.066 20 I CA 0.008 61.332 61.300 0.041 0.000 1.053 20 I CB 2.338 40.354 38.000 0.027 0.000 1.241 20 I HN 0.460 nan 8.210 nan 0.000 0.421 21 S N 4.079 119.833 115.700 0.090 0.000 2.672 21 S HA 0.536 5.006 4.470 -0.000 0.000 0.291 21 S C -0.364 174.306 174.600 0.118 0.000 1.145 21 S CA -0.457 57.809 58.200 0.110 0.000 1.013 21 S CB 0.401 63.683 63.200 0.138 0.000 1.017 21 S HN 0.748 nan 8.310 nan 0.000 0.487 22 D N 2.761 123.199 120.400 0.064 0.000 3.750 22 D HA -0.247 4.393 4.640 -0.000 0.000 0.149 22 D C 0.469 176.738 176.300 -0.052 0.000 0.867 22 D CA 1.360 55.365 54.000 0.009 0.000 1.010 22 D CB -0.522 40.291 40.800 0.022 0.000 0.462 22 D HN 0.770 nan 8.370 nan 0.000 0.436 23 Q N -0.032 119.659 119.800 -0.182 0.000 2.212 23 Q HA 0.227 4.567 4.340 -0.000 0.000 0.213 23 Q C -0.409 175.378 176.000 -0.355 0.000 0.874 23 Q CA -0.131 55.510 55.803 -0.269 0.000 0.965 23 Q CB 0.159 28.704 28.738 -0.323 0.000 1.074 23 Q HN 0.180 nan 8.270 nan 0.000 0.473 24 F N 0.468 120.413 119.950 -0.009 0.000 2.470 24 F HA 0.415 4.942 4.527 -0.000 0.000 0.329 24 F C 0.247 176.036 175.800 -0.019 0.000 1.072 24 F CA -0.652 57.339 58.000 -0.015 0.000 0.989 24 F CB 1.528 40.517 39.000 -0.019 0.000 1.193 24 F HN -0.191 nan 8.300 nan 0.000 0.481 25 Q N 2.009 121.928 119.800 0.199 0.000 2.289 25 Q HA 0.560 4.900 4.340 -0.000 0.000 0.270 25 Q C -1.699 174.329 176.000 0.046 0.000 1.038 25 Q CA -0.811 55.045 55.803 0.089 0.000 0.812 25 Q CB 3.256 32.027 28.738 0.055 0.000 1.300 25 Q HN 0.428 nan 8.270 nan 0.000 0.427 26 I N 1.481 122.056 120.570 0.009 0.000 2.474 26 I HA 0.323 4.493 4.170 -0.000 0.000 0.294 26 I C -0.170 175.939 176.117 -0.013 0.000 1.005 26 I CA -0.230 61.051 61.300 -0.032 0.000 1.113 26 I CB 2.276 40.222 38.000 -0.089 0.000 1.289 26 I HN 0.554 nan 8.210 nan 0.000 0.436 27 T N 5.095 119.646 114.554 -0.004 0.000 2.770 27 T HA 0.818 5.168 4.350 -0.000 0.000 0.283 27 T C -0.573 174.147 174.700 0.033 0.000 0.988 27 T CA -0.628 61.480 62.100 0.015 0.000 0.957 27 T CB 0.448 69.329 68.868 0.021 0.000 0.930 27 T HN 0.186 nan 8.240 nan 0.000 0.443 28 L N 2.704 123.945 121.223 0.030 0.000 2.322 28 L HA 0.812 5.152 4.340 -0.000 0.000 0.269 28 L C -0.007 176.883 176.870 0.034 0.000 1.012 28 L CA -0.528 54.343 54.840 0.051 0.000 0.815 28 L CB 1.585 43.668 42.059 0.040 0.000 1.295 28 L HN 0.745 nan 8.230 nan 0.000 0.438 29 D N -0.160 120.260 120.400 0.033 0.000 2.931 29 D HA 0.443 5.083 4.640 -0.000 0.000 0.215 29 D C -0.506 175.787 176.300 -0.011 0.000 1.297 29 D CA -0.345 53.658 54.000 0.004 0.000 0.892 29 D CB 2.398 43.196 40.800 -0.003 0.000 1.642 29 D HN 0.571 nan 8.370 nan 0.000 0.560 30 A N 3.815 126.623 122.820 -0.020 0.000 2.275 30 A HA 0.192 4.512 4.320 -0.000 0.000 0.212 30 A C 0.967 178.523 177.584 -0.047 0.000 1.201 30 A CA 0.009 52.028 52.037 -0.030 0.000 0.843 30 A CB 0.086 19.071 19.000 -0.025 0.000 0.873 30 A HN 0.440 nan 8.150 nan 0.000 0.492 31 R N 0.686 121.152 120.500 -0.057 0.000 2.738 31 R HA 0.327 4.667 4.340 -0.000 0.000 0.268 31 R C -2.500 173.709 176.300 -0.151 0.000 1.062 31 R CA -1.434 54.614 56.100 -0.086 0.000 1.158 31 R CB -0.260 29.989 30.300 -0.085 0.000 1.046 31 R HN 0.110 nan 8.270 nan 0.000 0.493 32 P HA -0.001 nan 4.420 nan 0.000 0.269 32 P C -0.061 176.941 177.300 -0.497 0.000 1.215 32 P CA -0.155 62.745 63.100 -0.333 0.000 0.780 32 P CB 0.599 32.117 31.700 -0.304 0.000 0.898 33 K N 1.316 121.537 120.400 -0.297 0.000 2.066 33 K HA -0.299 4.021 4.320 -0.000 0.000 0.221 33 K C 1.822 178.300 176.600 -0.204 0.000 1.056 33 K CA 2.226 58.395 56.287 -0.196 0.000 0.950 33 K CB -0.829 31.622 32.500 -0.081 0.000 0.726 33 K HN 0.745 nan 8.250 nan 0.000 0.456 34 H N -0.724 118.335 119.070 -0.019 0.000 2.554 34 H HA -0.028 4.528 4.556 0.000 0.000 0.290 34 H C 0.572 175.894 175.328 -0.010 0.000 1.058 34 H CA 1.362 57.402 56.048 -0.014 0.000 1.224 34 H CB -0.108 29.646 29.762 -0.012 0.000 1.359 34 H HN 0.183 nan 8.280 nan 0.000 0.589 35 T N -1.133 113.312 114.554 -0.182 0.000 3.073 35 T HA 0.373 4.723 4.350 -0.000 0.000 0.264 35 T C 1.133 175.793 174.700 -0.067 0.000 0.893 35 T CA 0.159 62.228 62.100 -0.053 0.000 0.863 35 T CB 0.323 69.197 68.868 0.009 0.000 1.247 35 T HN 0.578 nan 8.240 nan 0.000 0.546 36 A N 1.960 124.716 122.820 -0.107 0.000 2.454 36 A HA 0.354 4.674 4.320 -0.000 0.000 0.256 36 A C 0.816 178.385 177.584 -0.025 0.000 1.132 36 A CA 0.482 52.480 52.037 -0.064 0.000 0.810 36 A CB 0.253 19.206 19.000 -0.079 0.000 1.083 36 A HN 0.401 nan 8.150 nan 0.000 0.516 37 K N -0.824 119.573 120.400 -0.005 0.000 2.517 37 K HA 0.400 4.720 4.320 -0.000 0.000 0.210 37 K C 0.355 176.982 176.600 0.046 0.000 1.166 37 K CA 0.531 56.827 56.287 0.016 0.000 1.030 37 K CB 1.157 33.665 32.500 0.014 0.000 0.974 37 K HN 1.009 nan 8.250 nan 0.000 0.585 38 G N 0.148 108.988 108.800 0.065 0.000 2.427 38 G HA2 0.255 4.215 3.960 -0.000 0.000 0.306 38 G HA3 0.255 4.215 3.960 -0.000 0.000 0.306 38 G C -1.542 173.473 174.900 0.193 0.000 1.280 38 G CA -1.100 44.096 45.100 0.161 0.000 0.837 38 G HN -0.008 nan 8.290 nan 0.000 0.482 39 F N 1.373 121.304 119.950 -0.031 0.000 2.595 39 F HA 0.378 4.905 4.527 0.000 0.000 0.359 39 F C 1.739 177.517 175.800 -0.037 0.000 1.147 39 F CA 0.652 58.630 58.000 -0.035 0.000 1.341 39 F CB 0.740 39.719 39.000 -0.036 0.000 1.104 39 F HN 0.556 nan 8.300 nan 0.000 0.603 40 G N 3.083 111.920 108.800 0.063 0.000 2.636 40 G HA2 0.205 4.165 3.960 -0.000 0.000 0.246 40 G HA3 0.205 4.165 3.960 -0.000 0.000 0.246 40 G C -2.064 172.877 174.900 0.067 0.000 1.216 40 G CA -1.034 44.082 45.100 0.027 0.000 0.854 40 G HN 0.385 nan 8.290 nan 0.000 0.572 41 P HA -0.107 nan 4.420 nan 0.000 0.213 41 P C 2.213 179.531 177.300 0.030 0.000 1.170 41 P CA 0.814 63.930 63.100 0.027 0.000 0.898 41 P CB 0.092 31.793 31.700 0.002 0.000 0.787 42 L N -1.303 119.927 121.223 0.012 0.000 2.127 42 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 42 L C 2.409 179.294 176.870 0.025 0.000 1.089 42 L CA 1.439 56.283 54.840 0.006 0.000 0.757 42 L CB -1.054 40.999 42.059 -0.010 0.000 0.899 42 L HN -0.020 nan 8.230 nan 0.000 0.434 43 A N 0.183 123.031 122.820 0.046 0.000 1.865 43 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 43 A C 2.552 180.260 177.584 0.208 0.000 1.191 43 A CA 1.868 53.953 52.037 0.081 0.000 0.623 43 A CB -0.778 18.231 19.000 0.014 0.000 0.826 43 A HN 0.405 nan 8.150 nan 0.000 0.444 44 A N -0.601 122.368 122.820 0.249 0.000 1.940 44 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 44 A C 2.240 179.841 177.584 0.028 0.000 1.176 44 A CA 1.619 53.737 52.037 0.135 0.000 0.631 44 A CB -0.619 18.406 19.000 0.041 0.000 0.814 44 A HN 0.647 nan 8.150 nan 0.000 0.446 45 L N -0.639 120.594 121.223 0.017 0.000 2.056 45 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 45 L C 2.336 179.192 176.870 -0.024 0.000 1.078 45 L CA 1.241 56.070 54.840 -0.020 0.000 0.749 45 L CB -0.192 41.854 42.059 -0.021 0.000 0.901 45 L HN 0.404 nan 8.230 nan 0.000 0.433 46 L N -0.973 120.248 121.223 -0.004 0.000 2.141 46 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 46 L C 2.451 179.311 176.870 -0.016 0.000 1.094 46 L CA 1.090 55.920 54.840 -0.018 0.000 0.763 46 L CB -0.398 41.655 42.059 -0.010 0.000 0.908 46 L HN 0.257 nan 8.230 nan 0.000 0.437 47 S N -0.220 115.495 115.700 0.025 0.000 2.436 47 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 47 S C 2.006 176.579 174.600 -0.045 0.000 1.014 47 S CA 0.867 59.079 58.200 0.021 0.000 0.950 47 S CB -0.157 63.102 63.200 0.097 0.000 0.784 47 S HN 0.568 nan 8.310 nan 0.000 0.504 48 G N 1.621 110.387 108.800 -0.057 0.000 2.422 48 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.218 48 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.218 48 G C 1.299 176.151 174.900 -0.080 0.000 1.140 48 G CA 0.238 45.288 45.100 -0.083 0.000 0.775 48 G HN 0.405 nan 8.290 nan 0.000 0.545 49 L N 0.402 121.580 121.223 -0.075 0.000 2.023 49 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 49 L C 3.234 180.047 176.870 -0.096 0.000 1.073 49 L CA 1.499 56.290 54.840 -0.082 0.000 0.745 49 L CB -0.482 41.524 42.059 -0.089 0.000 0.900 49 L HN 0.307 nan 8.230 nan 0.000 0.435 50 A N 0.211 122.965 122.820 -0.110 0.000 1.873 50 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 50 A C 2.438 179.946 177.584 -0.128 0.000 1.193 50 A CA 2.208 54.152 52.037 -0.155 0.000 0.629 50 A CB -1.101 17.822 19.000 -0.127 0.000 0.826 50 A HN 0.588 nan 8.150 nan 0.000 0.447 51 A N -1.295 121.474 122.820 -0.086 0.000 1.940 51 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 51 A C 2.416 179.978 177.584 -0.037 0.000 1.176 51 A CA 1.912 53.912 52.037 -0.061 0.000 0.631 51 A CB -1.449 17.512 19.000 -0.066 0.000 0.814 51 A HN 0.947 nan 8.150 nan 0.000 0.446 52 c N -0.476 118.099 118.600 -0.041 0.000 2.440 52 c HA -0.057 4.513 4.570 -0.000 0.000 0.278 52 c C 2.559 176.661 174.090 0.020 0.000 1.295 52 c CA 1.343 57.666 56.329 -0.010 0.000 1.738 52 c CB -1.125 41.373 42.510 -0.019 0.000 1.987 52 c HN 0.625 nan 8.230 nan 0.000 0.492 53 E N 0.872 121.063 120.200 -0.016 0.000 2.051 53 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 53 E C 2.145 178.829 176.600 0.141 0.000 0.991 53 E CA 1.360 57.767 56.400 0.012 0.000 0.799 53 E CB -0.573 28.948 29.700 -0.297 0.000 0.748 53 E HN 0.690 nan 8.360 nan 0.000 0.449 54 L N 0.579 121.828 121.223 0.043 0.000 2.027 54 L HA -0.120 4.220 4.340 -0.000 0.000 0.206 54 L C 2.658 179.620 176.870 0.154 0.000 1.074 54 L CA 1.146 56.072 54.840 0.145 0.000 0.745 54 L CB -0.641 41.452 42.059 0.057 0.000 0.898 54 L HN 0.042 nan 8.230 nan 0.000 0.433 55 A N 0.478 123.353 122.820 0.092 0.000 1.865 55 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 55 A C 2.476 180.128 177.584 0.114 0.000 1.191 55 A CA 2.573 54.663 52.037 0.088 0.000 0.623 55 A CB -1.217 17.817 19.000 0.056 0.000 0.826 55 A HN 0.514 nan 8.150 nan 0.000 0.444 56 T N -2.266 112.352 114.554 0.107 0.000 2.929 56 T HA 0.110 4.460 4.350 -0.000 0.000 0.271 56 T C 1.763 176.551 174.700 0.147 0.000 1.085 56 T CA 1.703 63.863 62.100 0.100 0.000 1.125 56 T CB -0.410 68.485 68.868 0.045 0.000 0.874 56 T HN 0.566 nan 8.240 nan 0.000 0.494 57 A N 2.001 124.938 122.820 0.195 0.000 1.897 57 A HA -0.003 4.317 4.320 -0.000 0.000 0.215 57 A C 2.451 180.277 177.584 0.404 0.000 1.181 57 A CA 1.326 53.527 52.037 0.273 0.000 0.620 57 A CB -0.912 18.257 19.000 0.282 0.000 0.821 57 A HN 0.634 nan 8.150 nan 0.000 0.443 58 N N 0.028 118.887 118.700 0.265 0.000 2.309 58 N HA -0.056 4.684 4.740 -0.000 0.000 0.182 58 N C 1.527 177.136 175.510 0.164 0.000 1.018 58 N CA 0.987 54.153 53.050 0.194 0.000 0.876 58 N CB -0.083 38.487 38.487 0.139 0.000 0.972 58 N HN 0.515 nan 8.380 nan 0.000 0.434 59 L N -0.089 121.237 121.223 0.173 0.000 2.307 59 L HA 0.068 4.408 4.340 -0.000 0.000 0.211 59 L C 2.092 179.073 176.870 0.185 0.000 1.099 59 L CA 0.301 55.229 54.840 0.146 0.000 0.816 59 L CB -0.083 42.049 42.059 0.121 0.000 0.952 59 L HN 0.120 nan 8.230 nan 0.000 0.455 60 M N -0.698 119.071 119.600 0.282 0.000 2.435 60 M HA 0.097 4.577 4.480 -0.000 0.000 0.265 60 M C 2.533 179.017 176.300 0.307 0.000 1.104 60 M CA 0.912 56.440 55.300 0.381 0.000 1.140 60 M CB -1.070 31.899 32.600 0.617 0.000 1.372 60 M HN 0.174 nan 8.290 nan 0.000 0.456 61 A N 2.075 125.061 122.820 0.277 0.000 1.882 61 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 61 A C -0.244 177.275 177.584 -0.109 0.000 1.253 61 A CA 2.194 54.176 52.037 -0.092 0.000 0.664 61 A CB -2.325 16.611 19.000 -0.106 0.000 0.838 61 A HN 0.281 nan 8.150 nan 0.000 0.460 62 P HA -0.226 nan 4.420 nan 0.000 0.217 62 P C 1.686 178.958 177.300 -0.046 0.000 1.158 62 P CA 2.385 65.463 63.100 -0.036 0.000 0.887 62 P CB -0.188 31.514 31.700 0.002 0.000 0.792 63 A N -1.091 121.717 122.820 -0.021 0.000 2.015 63 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 63 A C 1.949 179.468 177.584 -0.108 0.000 1.163 63 A CA 1.434 53.444 52.037 -0.045 0.000 0.646 63 A CB -0.695 18.297 19.000 -0.013 0.000 0.806 63 A HN 0.053 nan 8.150 nan 0.000 0.448 64 K N -1.489 118.831 120.400 -0.134 0.000 2.393 64 K HA 0.315 4.635 4.320 -0.000 0.000 0.193 64 K C 0.234 176.724 176.600 -0.184 0.000 1.026 64 K CA 0.338 56.515 56.287 -0.183 0.000 1.064 64 K CB -0.012 32.392 32.500 -0.161 0.000 0.833 64 K HN 0.588 nan 8.250 nan 0.000 0.521 65 M N -0.116 119.382 119.600 -0.170 0.000 2.921 65 M HA -0.229 4.251 4.480 -0.000 0.000 0.206 65 M C -0.742 175.440 176.300 -0.198 0.000 0.574 65 M CA 0.358 55.568 55.300 -0.150 0.000 0.746 65 M CB -1.550 30.984 32.600 -0.111 0.000 2.693 65 M HN -0.097 nan 8.290 nan 0.000 0.439 66 I N 0.855 121.229 120.570 -0.327 0.000 2.395 66 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 66 I C 1.170 177.121 176.117 -0.277 0.000 1.023 66 I CA 0.353 61.412 61.300 -0.401 0.000 1.350 66 I CB 1.498 38.971 38.000 -0.879 0.000 1.409 66 I HN 0.156 nan 8.210 nan 0.000 0.507 67 T N 6.286 120.737 114.554 -0.172 0.000 2.771 67 T HA 0.707 5.057 4.350 -0.000 0.000 0.281 67 T C -0.406 174.251 174.700 -0.072 0.000 0.982 67 T CA -0.565 61.475 62.100 -0.100 0.000 0.978 67 T CB 0.211 69.045 68.868 -0.056 0.000 0.930 67 T HN 0.319 nan 8.240 nan 0.000 0.447 68 I N 4.541 125.084 120.570 -0.044 0.000 2.354 68 I HA 0.367 4.537 4.170 -0.000 0.000 0.292 68 I C 0.775 176.914 176.117 0.036 0.000 0.989 68 I CA -0.835 60.470 61.300 0.008 0.000 1.188 68 I CB 1.665 39.684 38.000 0.032 0.000 1.342 68 I HN 0.794 nan 8.210 nan 0.000 0.457 69 N N 3.803 122.544 118.700 0.068 0.000 2.407 69 N HA 0.149 4.889 4.740 -0.000 0.000 0.182 69 N C -0.456 175.077 175.510 0.039 0.000 1.079 69 N CA 0.180 53.269 53.050 0.065 0.000 0.882 69 N CB 0.567 39.112 38.487 0.098 0.000 1.106 69 N HN 0.353 nan 8.380 nan 0.000 0.461 70 K N 0.937 121.367 120.400 0.049 0.000 2.543 70 K HA 0.405 4.725 4.320 -0.000 0.000 0.255 70 K C -1.760 174.860 176.600 0.033 0.000 0.934 70 K CA -0.288 55.962 56.287 -0.060 0.000 0.810 70 K CB 2.591 34.843 32.500 -0.413 0.000 1.315 70 K HN -0.073 nan 8.250 nan 0.000 0.433 71 L N 4.081 125.327 121.223 0.040 0.000 2.470 71 L HA 0.577 4.917 4.340 -0.000 0.000 0.268 71 L C -1.725 175.193 176.870 0.079 0.000 0.964 71 L CA -1.087 53.827 54.840 0.123 0.000 0.839 71 L CB 1.714 43.883 42.059 0.183 0.000 1.276 71 L HN 0.638 nan 8.230 nan 0.000 0.403 72 L N 2.519 123.793 121.223 0.084 0.000 2.582 72 L HA 0.715 5.055 4.340 -0.000 0.000 0.257 72 L C -1.275 175.567 176.870 -0.046 0.000 0.974 72 L CA -0.620 54.223 54.840 0.006 0.000 0.851 72 L CB 2.017 44.064 42.059 -0.021 0.000 1.424 72 L HN 0.671 nan 8.230 nan 0.000 0.412 73 M N 2.544 122.066 119.600 -0.129 0.000 2.393 73 M HA 0.516 4.996 4.480 -0.000 0.000 0.299 73 M C -1.825 174.384 176.300 -0.150 0.000 1.103 73 M CA -0.415 54.740 55.300 -0.241 0.000 0.910 73 M CB 1.919 34.235 32.600 -0.474 0.000 1.659 73 M HN 0.924 nan 8.290 nan 0.000 0.445 74 N N 4.155 122.791 118.700 -0.106 0.000 2.417 74 N HA 0.472 5.212 4.740 -0.000 0.000 0.274 74 N C -2.125 173.365 175.510 -0.034 0.000 0.987 74 N CA -0.213 52.822 53.050 -0.025 0.000 0.912 74 N CB 1.617 40.146 38.487 0.071 0.000 1.177 74 N HN 0.515 nan 8.380 nan 0.000 0.490 75 V N 2.456 122.341 119.914 -0.049 0.000 2.513 75 V HA 0.558 4.678 4.120 -0.000 0.000 0.299 75 V C 0.271 176.346 176.094 -0.032 0.000 1.035 75 V CA -0.546 61.722 62.300 -0.054 0.000 0.889 75 V CB 1.521 33.300 31.823 -0.074 0.000 0.988 75 V HN 0.845 nan 8.190 nan 0.000 0.440 76 T N 0.838 115.376 114.554 -0.026 0.000 2.909 76 T HA 0.907 5.257 4.350 -0.000 0.000 0.299 76 T C -0.298 174.388 174.700 -0.022 0.000 1.073 76 T CA -0.307 61.779 62.100 -0.023 0.000 0.999 76 T CB 2.095 70.954 68.868 -0.016 0.000 1.098 76 T HN 1.169 nan 8.240 nan 0.000 0.477 77 G N 0.335 109.122 108.800 -0.021 0.000 2.649 77 G HA2 0.749 4.709 3.960 -0.000 0.000 0.290 77 G HA3 0.749 4.709 3.960 -0.000 0.000 0.290 77 G C -1.162 173.731 174.900 -0.011 0.000 1.426 77 G CA -0.475 44.616 45.100 -0.015 0.000 0.794 77 G HN 1.605 nan 8.290 nan 0.000 0.483 78 S N -1.040 114.659 115.700 -0.002 0.000 2.547 78 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 78 S C -0.768 173.837 174.600 0.008 0.000 1.150 78 S CA -0.933 57.267 58.200 -0.001 0.000 0.850 78 S CB 2.392 65.591 63.200 -0.001 0.000 1.118 78 S HN 1.414 nan 8.310 nan 0.000 0.461 79 R N 0.012 120.511 120.500 -0.003 0.000 2.764 79 R HA 0.779 5.119 4.340 -0.000 0.000 0.270 79 R C -1.396 174.893 176.300 -0.019 0.000 1.014 79 R CA -0.841 55.251 56.100 -0.014 0.000 0.904 79 R CB 1.341 31.613 30.300 -0.046 0.000 1.236 79 R HN 0.522 nan 8.270 nan 0.000 0.466 80 S N 0.324 115.998 115.700 -0.043 0.000 2.525 80 S HA 0.179 4.649 4.470 -0.000 0.000 0.278 80 S C 0.870 175.450 174.600 -0.033 0.000 1.234 80 S CA -0.320 57.850 58.200 -0.050 0.000 1.058 80 S CB 1.696 64.846 63.200 -0.084 0.000 0.983 80 S HN 0.730 nan 8.310 nan 0.000 0.495 81 T N -0.826 113.738 114.554 0.017 0.000 3.031 81 T HA 0.104 4.454 4.350 -0.000 0.000 0.254 81 T C 0.660 175.441 174.700 0.135 0.000 1.060 81 T CA 0.301 62.463 62.100 0.104 0.000 1.135 81 T CB -0.166 68.745 68.868 0.072 0.000 0.896 81 T HN 0.414 nan 8.240 nan 0.000 0.472 82 N N 3.020 121.739 118.700 0.032 0.000 2.818 82 N HA 0.348 5.088 4.740 -0.000 0.000 0.301 82 N C -2.710 172.756 175.510 -0.074 0.000 1.821 82 N CA -1.937 51.126 53.050 0.022 0.000 0.930 82 N CB 0.611 39.115 38.487 0.028 0.000 1.263 82 N HN 0.347 nan 8.380 nan 0.000 0.487 83 P HA 0.182 nan 4.420 nan 0.000 0.272 83 P C 0.130 177.324 177.300 -0.177 0.000 1.230 83 P CA -0.115 62.827 63.100 -0.264 0.000 0.788 83 P CB 1.446 32.830 31.700 -0.526 0.000 0.949 84 T N -0.904 113.581 114.554 -0.116 0.000 3.042 84 T HA -0.020 4.330 4.350 -0.000 0.000 0.245 84 T C 1.290 175.951 174.700 -0.064 0.000 1.029 84 T CA 0.568 62.628 62.100 -0.067 0.000 1.120 84 T CB -0.231 68.612 68.868 -0.042 0.000 0.917 84 T HN 0.423 nan 8.240 nan 0.000 0.467 85 D N 1.335 121.691 120.400 -0.072 0.000 2.117 85 D HA -0.030 4.610 4.640 -0.000 0.000 0.197 85 D C 1.749 178.027 176.300 -0.037 0.000 0.987 85 D CA 1.687 55.663 54.000 -0.040 0.000 0.829 85 D CB -0.126 40.671 40.800 -0.004 0.000 0.961 85 D HN 0.562 nan 8.370 nan 0.000 0.460 86 G N 0.240 108.959 108.800 -0.135 0.000 2.138 86 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.193 86 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.193 86 G C -0.237 174.589 174.900 -0.124 0.000 0.998 86 G CA -0.058 44.970 45.100 -0.120 0.000 0.668 86 G HN 0.352 nan 8.290 nan 0.000 0.516 87 Y N 1.010 121.101 120.300 -0.349 0.000 2.595 87 Y HA 0.636 5.186 4.550 -0.000 0.000 0.336 87 Y C 0.749 176.453 175.900 -0.327 0.000 0.996 87 Y CA -1.910 56.058 58.100 -0.220 0.000 1.260 87 Y CB -0.027 38.357 38.460 -0.127 0.000 1.108 87 Y HN 0.037 nan 8.280 nan 0.000 0.509 88 F N 2.387 122.080 119.950 -0.428 0.000 2.811 88 F HA 0.222 4.749 4.527 -0.000 0.000 0.301 88 F C 1.711 177.173 175.800 -0.563 0.000 1.151 88 F CA 0.435 58.212 58.000 -0.372 0.000 1.412 88 F CB -0.254 38.622 39.000 -0.207 0.000 1.113 88 F HN 0.575 nan 8.300 nan 0.000 0.579 89 G N 0.192 108.332 108.800 -1.100 0.000 2.588 89 G HA2 0.393 4.353 3.960 -0.000 0.000 0.278 89 G HA3 0.393 4.353 3.960 -0.000 0.000 0.278 89 G C -0.339 174.310 174.900 -0.419 0.000 1.307 89 G CA -0.741 43.865 45.100 -0.823 0.000 1.016 89 G HN 0.017 nan 8.290 nan 0.000 0.503 90 L N 0.247 121.440 121.223 -0.050 0.000 2.462 90 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 90 L C 1.756 178.786 176.870 0.267 0.000 1.166 90 L CA -0.055 54.831 54.840 0.076 0.000 0.880 90 L CB 0.918 43.005 42.059 0.048 0.000 1.142 90 L HN 0.630 nan 8.230 nan 0.000 0.473 91 R N 1.522 122.142 120.500 0.200 0.000 2.175 91 R HA 0.127 4.467 4.340 -0.000 0.000 0.202 91 R C 0.168 176.508 176.300 0.067 0.000 1.018 91 R CA 0.313 56.522 56.100 0.181 0.000 1.029 91 R CB 0.498 30.881 30.300 0.138 0.000 0.959 91 R HN 0.607 nan 8.270 nan 0.000 0.480 92 E N 0.903 121.130 120.200 0.045 0.000 2.278 92 E HA 0.258 4.608 4.350 -0.000 0.000 0.272 92 E C -1.664 174.938 176.600 0.003 0.000 0.890 92 E CA -0.502 55.907 56.400 0.015 0.000 0.770 92 E CB 1.844 31.549 29.700 0.008 0.000 1.212 92 E HN -0.098 nan 8.360 nan 0.000 0.415 93 I N 4.486 125.049 120.570 -0.011 0.000 2.478 93 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 93 I C -1.746 174.355 176.117 -0.025 0.000 1.042 93 I CA -0.641 60.642 61.300 -0.027 0.000 1.067 93 I CB 1.428 39.399 38.000 -0.048 0.000 1.233 93 I HN 0.589 nan 8.210 nan 0.000 0.431 94 N N 8.497 127.186 118.700 -0.019 0.000 2.417 94 N HA 0.460 5.200 4.740 -0.000 0.000 0.274 94 N C -1.015 174.490 175.510 -0.009 0.000 0.987 94 N CA -0.402 52.646 53.050 -0.003 0.000 0.912 94 N CB 2.404 40.892 38.487 0.003 0.000 1.177 94 N HN 0.518 nan 8.380 nan 0.000 0.490 95 L N 2.152 123.376 121.223 0.002 0.000 2.276 95 L HA 0.310 4.650 4.340 -0.000 0.000 0.286 95 L C 0.363 177.255 176.870 0.037 0.000 1.024 95 L CA -0.552 54.254 54.840 -0.056 0.000 0.826 95 L CB 0.951 42.945 42.059 -0.109 0.000 1.211 95 L HN 0.448 nan 8.230 nan 0.000 0.422 96 H N 3.535 122.549 119.070 -0.094 0.000 2.623 96 H HA 0.207 4.763 4.556 -0.000 0.000 0.299 96 H C -1.254 174.088 175.328 0.024 0.000 1.052 96 H CA -0.821 55.231 56.048 0.008 0.000 1.231 96 H CB 0.653 30.427 29.762 0.021 0.000 1.389 96 H HN 0.536 nan 8.280 nan 0.000 0.469 97 W N 3.822 125.041 121.300 -0.135 0.000 2.218 97 W HA 0.199 4.859 4.660 -0.000 0.000 0.326 97 W C 0.286 176.592 176.519 -0.356 0.000 1.276 97 W CA -0.394 56.840 57.345 -0.184 0.000 1.210 97 W CB 0.685 30.116 29.460 -0.049 0.000 1.143 97 W HN 0.569 nan 8.180 nan 0.000 0.563 98 E N 3.869 124.103 120.200 0.056 0.000 2.279 98 E HA 0.342 4.692 4.350 -0.000 0.000 0.252 98 E C -1.312 175.390 176.600 0.170 0.000 0.894 98 E CA -0.393 56.021 56.400 0.023 0.000 0.785 98 E CB 0.565 30.247 29.700 -0.030 0.000 1.237 98 E HN 0.395 nan 8.360 nan 0.000 0.418 99 I N 2.868 123.539 120.570 0.167 0.000 2.378 99 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 99 I C -0.585 175.642 176.117 0.183 0.000 0.992 99 I CA -1.056 60.352 61.300 0.180 0.000 1.154 99 I CB 1.276 39.339 38.000 0.105 0.000 1.315 99 I HN 0.438 nan 8.210 nan 0.000 0.448 100 H N 3.778 122.857 119.070 0.015 0.000 2.787 100 H HA 0.501 5.057 4.556 -0.000 0.000 0.275 100 H C -0.348 174.985 175.328 0.007 0.000 1.183 100 H CA -0.110 55.941 56.048 0.005 0.000 1.290 100 H CB 0.934 30.708 29.762 0.020 0.000 1.438 100 H HN 0.582 nan 8.280 nan 0.000 0.487 101 S N 3.826 119.550 115.700 0.041 0.000 2.540 101 S HA 0.320 4.790 4.470 -0.000 0.000 0.275 101 S C -2.197 172.474 174.600 0.118 0.000 1.123 101 S CA -1.520 56.708 58.200 0.047 0.000 0.907 101 S CB 1.717 64.919 63.200 0.003 0.000 1.081 101 S HN 0.306 nan 8.310 nan 0.000 0.476 102 P HA 0.023 nan 4.420 nan 0.000 0.236 102 P C -0.018 177.344 177.300 0.103 0.000 1.177 102 P CA 0.162 63.339 63.100 0.128 0.000 0.773 102 P CB -0.130 31.592 31.700 0.036 0.000 0.878 103 N N 0.960 119.703 118.700 0.072 0.000 2.381 103 N HA 0.030 4.770 4.740 -0.000 0.000 0.241 103 N C 0.909 176.496 175.510 0.129 0.000 1.279 103 N CA 0.433 53.505 53.050 0.037 0.000 0.896 103 N CB 0.551 39.016 38.487 -0.037 0.000 1.118 103 N HN 0.186 nan 8.380 nan 0.000 0.438 104 S N 0.255 115.996 115.700 0.068 0.000 2.626 104 S HA 0.085 4.555 4.470 -0.000 0.000 0.257 104 S C 1.013 175.667 174.600 0.090 0.000 1.288 104 S CA -0.379 57.878 58.200 0.095 0.000 0.980 104 S CB 1.008 64.226 63.200 0.031 0.000 0.975 104 S HN 0.521 nan 8.310 nan 0.000 0.577 105 E N 0.648 120.900 120.200 0.087 0.000 2.001 105 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 105 E C 2.370 178.987 176.600 0.029 0.000 0.994 105 E CA 1.723 58.153 56.400 0.051 0.000 0.815 105 E CB -0.897 28.833 29.700 0.050 0.000 0.770 105 E HN 0.970 nan 8.360 nan 0.000 0.453 106 T N -0.157 114.412 114.554 0.025 0.000 2.760 106 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 106 T C 1.655 176.364 174.700 0.016 0.000 1.047 106 T CA 1.534 63.644 62.100 0.016 0.000 1.139 106 T CB -0.343 68.531 68.868 0.010 0.000 0.855 106 T HN 0.163 nan 8.240 nan 0.000 0.471 107 E N 0.721 120.930 120.200 0.015 0.000 2.015 107 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 107 E C 2.343 178.966 176.600 0.038 0.000 0.991 107 E CA 1.120 57.525 56.400 0.008 0.000 0.802 107 E CB -0.185 29.506 29.700 -0.014 0.000 0.759 107 E HN 0.363 nan 8.360 nan 0.000 0.447 108 I N 1.681 122.273 120.570 0.036 0.000 2.248 108 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 108 I C 2.379 178.531 176.117 0.057 0.000 1.107 108 I CA 1.337 62.678 61.300 0.067 0.000 1.373 108 I CB -0.942 37.068 38.000 0.016 0.000 1.055 108 I HN 0.102 nan 8.210 nan 0.000 0.418 109 K N 1.412 121.823 120.400 0.019 0.000 1.969 109 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 109 K C 1.940 178.540 176.600 -0.000 0.000 1.048 109 K CA 1.796 58.080 56.287 -0.006 0.000 0.948 109 K CB -0.351 32.152 32.500 0.005 0.000 0.726 109 K HN 0.414 nan 8.250 nan 0.000 0.442 110 E N -0.434 119.785 120.200 0.032 0.000 2.160 110 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 110 E C 1.987 178.644 176.600 0.095 0.000 0.991 110 E CA 1.181 57.609 56.400 0.047 0.000 0.810 110 E CB -0.320 29.402 29.700 0.036 0.000 0.742 110 E HN 0.362 nan 8.360 nan 0.000 0.466 111 F N 1.486 121.400 119.950 -0.060 0.000 2.046 111 F HA -0.253 4.274 4.527 -0.000 0.000 0.297 111 F C 2.199 177.973 175.800 -0.043 0.000 1.123 111 F CA 1.416 59.383 58.000 -0.054 0.000 1.199 111 F CB -0.083 38.851 39.000 -0.109 0.000 0.972 111 F HN -0.111 nan 8.300 nan 0.000 0.474 112 I N 0.619 120.908 120.570 -0.467 0.000 2.208 112 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 112 I C 1.928 177.820 176.117 -0.375 0.000 1.097 112 I CA 1.584 62.458 61.300 -0.711 0.000 1.363 112 I CB -0.630 36.931 38.000 -0.730 0.000 1.051 112 I HN 0.223 nan 8.210 nan 0.000 0.413 113 D N 0.565 120.857 120.400 -0.180 0.000 2.133 113 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 113 D C 1.923 178.167 176.300 -0.095 0.000 0.997 113 D CA 1.349 55.288 54.000 -0.102 0.000 0.840 113 D CB -0.482 40.302 40.800 -0.026 0.000 0.947 113 D HN 0.306 nan 8.370 nan 0.000 0.452 114 F N 1.145 120.981 119.950 -0.189 0.000 2.095 114 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 114 F C 2.250 177.933 175.800 -0.194 0.000 1.104 114 F CA 1.181 59.093 58.000 -0.147 0.000 1.232 114 F CB -0.109 38.845 39.000 -0.076 0.000 0.987 114 F HN -0.193 nan 8.300 nan 0.000 0.475 115 V N -0.546 119.168 119.914 -0.333 0.000 2.343 115 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 115 V C 2.441 178.368 176.094 -0.278 0.000 1.051 115 V CA 2.102 64.190 62.300 -0.353 0.000 1.036 115 V CB -0.956 30.610 31.823 -0.429 0.000 0.654 115 V HN 0.355 nan 8.190 nan 0.000 0.451 116 S N -0.590 114.936 115.700 -0.291 0.000 2.383 116 S HA -0.229 4.240 4.470 -0.000 0.000 0.229 116 S C 1.941 176.282 174.600 -0.433 0.000 1.030 116 S CA 1.535 59.449 58.200 -0.477 0.000 1.002 116 S CB -0.271 62.600 63.200 -0.549 0.000 0.829 116 S HN 0.601 nan 8.310 nan 0.000 0.467 117 K N 0.055 120.259 120.400 -0.327 0.000 2.296 117 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 117 K C 2.206 178.644 176.600 -0.270 0.000 1.048 117 K CA 0.602 56.737 56.287 -0.253 0.000 0.966 117 K CB 0.025 32.388 32.500 -0.229 0.000 0.754 117 K HN -0.001 nan 8.250 nan 0.000 0.466 118 R N 0.450 120.734 120.500 -0.361 0.000 2.175 118 R HA 0.053 4.393 4.340 -0.000 0.000 0.202 118 R C 0.442 176.655 176.300 -0.146 0.000 1.018 118 R CA 0.141 56.050 56.100 -0.318 0.000 1.029 118 R CB 0.010 29.993 30.300 -0.529 0.000 0.959 118 R HN 0.198 nan 8.270 nan 0.000 0.480 119 c N 2.112 120.657 118.600 -0.092 0.000 2.648 119 c HA 0.268 4.838 4.570 -0.000 0.000 0.415 119 c C -1.276 172.827 174.090 0.021 0.000 1.366 119 c CA -1.858 54.469 56.329 -0.003 0.000 1.756 119 c CB 0.878 43.421 42.510 0.054 0.000 2.549 119 c HN 0.339 nan 8.230 nan 0.000 0.597 120 P HA -0.107 nan 4.420 nan 0.000 0.215 120 P C 1.686 178.993 177.300 0.011 0.000 1.157 120 P CA 2.877 65.987 63.100 0.016 0.000 0.868 120 P CB -0.021 31.692 31.700 0.021 0.000 0.788 121 A N -0.735 122.084 122.820 -0.002 0.000 1.883 121 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 121 A C 2.383 179.971 177.584 0.006 0.000 1.186 121 A CA 1.895 53.918 52.037 -0.023 0.000 0.624 121 A CB -1.967 17.008 19.000 -0.043 0.000 0.822 121 A HN 0.219 nan 8.150 nan 0.000 0.444 122 H N 0.123 119.172 119.070 -0.036 0.000 2.352 122 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 122 H C 2.050 177.365 175.328 -0.022 0.000 1.097 122 H CA 2.038 58.072 56.048 -0.024 0.000 1.311 122 H CB -0.278 29.477 29.762 -0.011 0.000 1.377 122 H HN 0.518 nan 8.280 nan 0.000 0.504 123 N N -0.629 118.164 118.700 0.155 0.000 2.104 123 N HA -0.129 4.611 4.740 -0.000 0.000 0.190 123 N C 1.899 177.436 175.510 0.045 0.000 1.024 123 N CA 2.207 55.310 53.050 0.088 0.000 0.853 123 N CB -0.270 38.239 38.487 0.036 0.000 1.008 123 N HN 0.297 nan 8.380 nan 0.000 0.424 124 T N 0.774 115.339 114.554 0.018 0.000 2.595 124 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 124 T C 1.860 176.551 174.700 -0.015 0.000 1.058 124 T CA 1.057 63.155 62.100 -0.003 0.000 1.166 124 T CB -0.548 68.308 68.868 -0.020 0.000 0.863 124 T HN 0.144 nan 8.240 nan 0.000 0.415 125 L N 1.115 122.311 121.223 -0.045 0.000 2.353 125 L HA -0.083 4.257 4.340 -0.000 0.000 0.220 125 L C 2.903 179.735 176.870 -0.063 0.000 1.133 125 L CA 0.723 55.524 54.840 -0.065 0.000 0.798 125 L CB -0.605 41.385 42.059 -0.116 0.000 0.922 125 L HN 0.178 nan 8.230 nan 0.000 0.445 126 Q N 0.489 120.266 119.800 -0.039 0.000 2.181 126 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 126 Q C 2.116 178.118 176.000 0.003 0.000 0.980 126 Q CA 1.664 57.470 55.803 0.006 0.000 0.862 126 Q CB -0.297 28.498 28.738 0.094 0.000 0.905 126 Q HN 0.553 nan 8.270 nan 0.000 0.429 127 G N -0.594 108.206 108.800 0.001 0.000 3.088 127 G HA2 0.140 4.100 3.960 -0.000 0.000 0.212 127 G HA3 0.140 4.100 3.960 -0.000 0.000 0.212 127 G C 1.397 176.289 174.900 -0.013 0.000 1.173 127 G CA 0.194 45.292 45.100 -0.003 0.000 0.779 127 G HN 0.152 nan 8.290 nan 0.000 0.540 128 V N 1.314 121.217 119.914 -0.019 0.000 2.222 128 V HA -0.120 4.000 4.120 -0.000 0.000 0.240 128 V C 2.403 178.459 176.094 -0.064 0.000 1.040 128 V CA 2.808 65.091 62.300 -0.029 0.000 0.988 128 V CB -0.598 31.215 31.823 -0.017 0.000 0.633 128 V HN 1.069 nan 8.190 nan 0.000 0.452 129 S N -2.144 113.508 115.700 -0.080 0.000 1.613 129 S HA -0.273 4.197 4.470 -0.000 0.000 0.248 129 S C 0.955 175.459 174.600 -0.160 0.000 0.964 129 S CA 0.986 59.128 58.200 -0.096 0.000 1.207 129 S CB -1.686 61.463 63.200 -0.084 0.000 1.440 129 S HN 0.617 nan 8.310 nan 0.000 0.529 130 Q N 0.726 120.367 119.800 -0.265 0.000 2.319 130 Q HA 0.543 4.883 4.340 -0.000 0.000 0.202 130 Q C 0.117 175.939 176.000 -0.298 0.000 0.896 130 Q CA 0.420 55.945 55.803 -0.464 0.000 0.942 130 Q CB 0.643 28.718 28.738 -1.104 0.000 1.083 130 Q HN 0.670 nan 8.270 nan 0.000 0.510 131 L N 0.199 121.337 121.223 -0.142 0.000 2.333 131 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 131 L C -1.335 175.512 176.870 -0.039 0.000 1.010 131 L CA -0.579 54.237 54.840 -0.040 0.000 0.818 131 L CB 1.858 43.917 42.059 -0.000 0.000 1.306 131 L HN -0.241 nan 8.230 nan 0.000 0.430 132 K N 4.426 124.814 120.400 -0.021 0.000 2.507 132 K HA 0.565 4.885 4.320 -0.000 0.000 0.252 132 K C -1.696 174.894 176.600 -0.016 0.000 0.943 132 K CA -0.445 55.831 56.287 -0.017 0.000 0.808 132 K CB 1.100 33.593 32.500 -0.012 0.000 1.142 132 K HN 0.694 nan 8.250 nan 0.000 0.426 133 I N 4.110 124.670 120.570 -0.016 0.000 2.312 133 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 133 I C -0.425 175.712 176.117 0.034 0.000 1.008 133 I CA -0.931 60.357 61.300 -0.020 0.000 1.226 133 I CB 1.207 39.157 38.000 -0.084 0.000 1.371 133 I HN 0.460 nan 8.210 nan 0.000 0.468 134 N N 6.470 125.192 118.700 0.037 0.000 2.408 134 N HA 0.484 5.224 4.740 -0.000 0.000 0.280 134 N C -0.802 174.766 175.510 0.098 0.000 1.002 134 N CA -0.363 52.723 53.050 0.060 0.000 0.907 134 N CB 2.745 41.254 38.487 0.037 0.000 1.161 134 N HN 0.196 nan 8.380 nan 0.000 0.488 135 V N 2.671 122.668 119.914 0.138 0.000 2.604 135 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 135 V C -0.238 175.977 176.094 0.202 0.000 1.043 135 V CA -0.923 61.503 62.300 0.210 0.000 0.888 135 V CB 1.871 33.861 31.823 0.279 0.000 0.995 135 V HN 0.806 nan 8.190 nan 0.000 0.429 136 N N 2.526 121.391 118.700 0.276 0.000 2.484 136 N HA 0.651 5.391 4.740 -0.000 0.000 0.269 136 N C -1.710 174.032 175.510 0.387 0.000 1.237 136 N CA -0.525 52.674 53.050 0.249 0.000 0.838 136 N CB 2.591 41.179 38.487 0.169 0.000 1.593 136 N HN 0.590 nan 8.380 nan 0.000 0.485 137 V N -0.584 119.500 119.914 0.283 0.000 2.962 137 V HA 0.713 4.833 4.120 -0.000 0.000 0.313 137 V C -1.064 175.157 176.094 0.212 0.000 1.099 137 V CA -0.169 62.293 62.300 0.270 0.000 0.971 137 V CB 2.087 33.971 31.823 0.100 0.000 1.028 137 V HN 0.821 nan 8.190 nan 0.000 0.430 138 T N 7.148 121.809 114.554 0.179 0.000 2.821 138 T HA 0.417 4.767 4.350 -0.000 0.000 0.307 138 T C -0.506 174.215 174.700 0.035 0.000 1.034 138 T CA -0.091 62.094 62.100 0.142 0.000 0.953 138 T CB 0.597 69.598 68.868 0.221 0.000 0.968 138 T HN 0.695 nan 8.240 nan 0.000 0.462 139 L N 5.575 126.775 121.223 -0.039 0.000 2.260 139 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 139 L C -0.854 175.854 176.870 -0.270 0.000 1.057 139 L CA -0.499 54.247 54.840 -0.156 0.000 0.811 139 L CB 0.545 42.475 42.059 -0.215 0.000 1.184 139 L HN 0.327 nan 8.230 nan 0.000 0.429 140 V N 4.872 124.599 119.914 -0.313 0.000 2.384 140 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 140 V C 0.153 176.005 176.094 -0.404 0.000 1.020 140 V CA -0.802 61.252 62.300 -0.409 0.000 0.850 140 V CB 1.215 32.631 31.823 -0.678 0.000 0.987 140 V HN 0.657 nan 8.190 nan 0.000 0.436 141 H N 0.000 118.978 119.070 -0.154 0.000 2.539 141 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 141 H CA 0.000 55.989 56.048 -0.099 0.000 1.023 141 H CB 0.000 29.727 29.762 -0.058 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496