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 2f2o_1_B DATA FIRST_RESID 4 DATA SEQUENCE LTEEQIAEFK EAFSLFDKDG DGTITTKELG TVMRSLGQNP TEAELQDMIN DATA SEQUENCE EVDADGNGTI DFPEFLTMMA RKMKDTDSEE EIREAFRVFD KDGNGYISAA DATA SEQUENCE ELRHVMTNLG EXXXXXXVDE MIREADIDGD GQVNYEEFVQ MMTAXXXXXX DATA SEQUENCE XXARKEVIRN KIRAIGKMAR VFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.912 176.870 0.070 0.000 1.165 4 L CA 0.000 54.891 54.840 0.085 0.000 0.813 4 L CB 0.000 42.142 42.059 0.139 0.000 0.961 5 T N -2.958 111.627 114.554 0.052 0.000 0.541 5 T HA -0.186 4.182 4.350 0.031 0.000 0.774 5 T C 0.605 175.336 174.700 0.052 0.000 0.992 5 T CA 1.004 63.128 62.100 0.041 0.000 4.077 5 T CB -0.565 68.322 68.868 0.032 0.000 2.303 5 T HN 0.536 nan 8.240 nan 0.000 0.398 6 E N 0.689 120.913 120.200 0.040 0.000 2.285 6 E HA -0.040 4.328 4.350 0.031 0.000 0.194 6 E C 2.124 178.752 176.600 0.046 0.000 0.997 6 E CA 0.866 57.292 56.400 0.044 0.000 0.845 6 E CB -0.065 29.653 29.700 0.030 0.000 0.782 6 E HN 0.846 nan 8.360 nan 0.000 0.491 7 E N 1.749 121.967 120.200 0.031 0.000 2.110 7 E HA -0.265 4.103 4.350 0.031 0.000 0.193 7 E C 1.849 178.457 176.600 0.012 0.000 0.988 7 E CA 1.091 57.501 56.400 0.017 0.000 0.804 7 E CB 0.033 29.734 29.700 0.002 0.000 0.745 7 E HN 0.325 nan 8.360 nan 0.000 0.458 8 Q N 0.053 119.872 119.800 0.032 0.000 2.046 8 Q HA -0.144 4.214 4.340 0.031 0.000 0.200 8 Q C 2.382 178.445 176.000 0.106 0.000 0.975 8 Q CA 1.023 56.833 55.803 0.012 0.000 0.836 8 Q CB -0.097 28.698 28.738 0.095 0.000 0.896 8 Q HN 0.366 nan 8.270 nan 0.000 0.428 9 I N 1.637 122.339 120.570 0.221 0.000 2.076 9 I HA -0.250 3.939 4.170 0.031 0.000 0.237 9 I C 2.575 178.851 176.117 0.265 0.000 1.059 9 I CA 1.481 62.970 61.300 0.316 0.000 1.317 9 I CB -1.807 36.312 38.000 0.198 0.000 1.037 9 I HN 0.122 nan 8.210 nan 0.000 0.398 10 A N 0.451 123.357 122.820 0.144 0.000 1.954 10 A HA -0.293 4.045 4.320 0.031 0.000 0.222 10 A C 2.220 179.872 177.584 0.113 0.000 1.199 10 A CA 2.384 54.487 52.037 0.110 0.000 0.657 10 A CB -0.834 18.202 19.000 0.060 0.000 0.823 10 A HN 0.633 nan 8.150 nan 0.000 0.463 11 E N -1.375 118.856 120.200 0.052 0.000 2.028 11 E HA -0.098 4.271 4.350 0.031 0.000 0.190 11 E C 1.803 178.442 176.600 0.064 0.000 0.984 11 E CA 1.061 57.449 56.400 -0.020 0.000 0.800 11 E CB -0.373 29.212 29.700 -0.190 0.000 0.758 11 E HN 0.729 nan 8.360 nan 0.000 0.448 12 F N 1.720 121.794 119.950 0.207 0.000 2.184 12 F HA -0.255 4.274 4.527 0.004 0.000 0.301 12 F C 2.543 178.579 175.800 0.394 0.000 1.076 12 F CA 1.137 59.315 58.000 0.298 0.000 1.295 12 F CB -0.042 39.117 39.000 0.265 0.000 1.026 12 F HN -0.036 nan 8.300 nan 0.000 0.494 13 K N 0.396 121.102 120.400 0.510 0.000 2.044 13 K HA -0.163 4.175 4.320 0.031 0.000 0.204 13 K C 1.980 178.787 176.600 0.346 0.000 1.049 13 K CA 1.119 57.688 56.287 0.470 0.000 0.945 13 K CB -0.105 32.556 32.500 0.269 0.000 0.724 13 K HN -0.072 nan 8.250 nan 0.000 0.440 14 E N 0.756 121.098 120.200 0.236 0.000 2.086 14 E HA -0.259 4.110 4.350 0.031 0.000 0.205 14 E C 1.689 178.407 176.600 0.196 0.000 1.027 14 E CA 2.059 58.561 56.400 0.170 0.000 0.830 14 E CB -0.416 29.349 29.700 0.109 0.000 0.751 14 E HN 0.447 nan 8.360 nan 0.000 0.456 15 A N -0.449 122.535 122.820 0.273 0.000 1.877 15 A HA -0.173 4.165 4.320 0.031 0.000 0.216 15 A C 2.268 180.025 177.584 0.289 0.000 1.186 15 A CA 1.588 53.836 52.037 0.352 0.000 0.620 15 A CB -1.012 18.320 19.000 0.553 0.000 0.822 15 A HN 0.427 nan 8.150 nan 0.000 0.443 16 F N 1.836 121.729 119.950 -0.095 0.000 2.134 16 F HA -0.212 4.333 4.527 0.030 0.000 0.299 16 F C 2.730 178.459 175.800 -0.119 0.000 1.097 16 F CA 2.170 59.811 58.000 -0.598 0.000 1.264 16 F CB -0.137 38.620 39.000 -0.406 0.000 1.001 16 F HN 0.320 nan 8.300 nan 0.000 0.479 17 S N 0.409 116.251 115.700 0.236 0.000 2.481 17 S HA -0.116 4.372 4.470 0.031 0.000 0.231 17 S C 2.059 176.661 174.600 0.004 0.000 0.996 17 S CA 0.729 59.004 58.200 0.124 0.000 0.942 17 S CB -0.811 62.485 63.200 0.160 0.000 0.768 17 S HN 0.410 nan 8.310 nan 0.000 0.520 18 L N -0.037 121.179 121.223 -0.013 0.000 2.012 18 L HA -0.046 4.313 4.340 0.031 0.000 0.210 18 L C 2.367 179.068 176.870 -0.281 0.000 1.073 18 L CA 1.815 56.570 54.840 -0.142 0.000 0.748 18 L CB -1.085 40.866 42.059 -0.181 0.000 0.891 18 L HN 0.336 nan 8.230 nan 0.000 0.431 19 F N 0.256 120.099 119.950 -0.179 0.000 2.113 19 F HA -0.188 4.357 4.527 0.030 0.000 0.297 19 F C 1.493 177.124 175.800 -0.283 0.000 1.103 19 F CA 1.007 58.864 58.000 -0.238 0.000 1.248 19 F CB -0.424 38.368 39.000 -0.348 0.000 0.999 19 F HN 0.089 nan 8.300 nan 0.000 0.475 20 D N 0.607 120.865 120.400 -0.237 0.000 2.688 20 D HA 0.032 4.691 4.640 0.031 0.000 0.228 20 D C 1.097 177.340 176.300 -0.095 0.000 1.116 20 D CA 0.194 54.048 54.000 -0.243 0.000 1.023 20 D CB -0.174 40.389 40.800 -0.395 0.000 1.100 20 D HN 0.108 nan 8.370 nan 0.000 0.487 21 K N 0.560 120.913 120.400 -0.079 0.000 2.211 21 K HA -0.173 4.165 4.320 0.031 0.000 0.204 21 K C 1.285 177.869 176.600 -0.028 0.000 1.047 21 K CA 1.617 57.871 56.287 -0.054 0.000 0.935 21 K CB 0.212 32.679 32.500 -0.055 0.000 0.728 21 K HN 0.483 nan 8.250 nan 0.000 0.452 22 D N -1.342 119.046 120.400 -0.021 0.000 2.128 22 D HA -0.032 4.627 4.640 0.031 0.000 0.213 22 D C 1.130 177.439 176.300 0.014 0.000 0.983 22 D CA 1.346 55.345 54.000 -0.002 0.000 0.889 22 D CB -0.468 40.333 40.800 0.001 0.000 1.018 22 D HN 0.141 nan 8.370 nan 0.000 0.448 23 G N 0.091 108.910 108.800 0.031 0.000 2.321 23 G HA2 -0.064 3.914 3.960 0.031 0.000 0.219 23 G HA3 -0.064 3.914 3.960 0.031 0.000 0.219 23 G C -0.256 174.696 174.900 0.086 0.000 1.057 23 G CA 0.342 45.485 45.100 0.072 0.000 0.849 23 G HN 0.477 nan 8.290 nan 0.000 0.520 24 D N -0.144 120.305 120.400 0.082 0.000 2.336 24 D HA 0.372 5.031 4.640 0.031 0.000 0.228 24 D C 1.772 178.142 176.300 0.117 0.000 1.120 24 D CA 0.194 54.242 54.000 0.080 0.000 0.839 24 D CB -0.263 40.569 40.800 0.053 0.000 0.932 24 D HN 1.345 nan 8.370 nan 0.000 0.509 25 G N 0.044 108.965 108.800 0.201 0.000 2.233 25 G HA2 -0.272 3.706 3.960 0.031 0.000 0.270 25 G HA3 -0.272 3.706 3.960 0.031 0.000 0.270 25 G C 0.366 175.497 174.900 0.386 0.000 1.011 25 G CA 1.002 46.300 45.100 0.331 0.000 0.762 25 G HN 0.900 nan 8.290 nan 0.000 0.511 26 T N -1.834 112.859 114.554 0.231 0.000 2.906 26 T HA 0.728 5.096 4.350 0.031 0.000 0.295 26 T C -0.434 174.279 174.700 0.023 0.000 1.075 26 T CA -0.978 61.228 62.100 0.177 0.000 1.005 26 T CB 2.097 71.035 68.868 0.117 0.000 1.136 26 T HN 0.526 nan 8.240 nan 0.000 0.498 27 I N 3.672 124.235 120.570 -0.012 0.000 2.389 27 I HA 0.363 4.551 4.170 0.031 0.000 0.288 27 I C 0.765 176.867 176.117 -0.025 0.000 0.999 27 I CA -0.751 60.489 61.300 -0.100 0.000 1.129 27 I CB 2.111 39.988 38.000 -0.205 0.000 1.288 27 I HN 0.923 nan 8.210 nan 0.000 0.444 28 T N -0.041 114.506 114.554 -0.011 0.000 2.912 28 T HA 0.185 4.553 4.350 0.031 0.000 0.280 28 T C 1.408 176.117 174.700 0.015 0.000 0.989 28 T CA -0.173 61.931 62.100 0.007 0.000 0.995 28 T CB 1.334 70.207 68.868 0.008 0.000 1.077 28 T HN 0.708 nan 8.240 nan 0.000 0.531 29 T N -1.243 113.321 114.554 0.016 0.000 2.759 29 T HA -0.207 4.161 4.350 0.031 0.000 0.269 29 T C 1.777 176.492 174.700 0.026 0.000 1.042 29 T CA 1.482 63.595 62.100 0.022 0.000 1.140 29 T CB -0.490 68.388 68.868 0.017 0.000 0.864 29 T HN 0.730 nan 8.240 nan 0.000 0.455 30 K N 1.282 121.693 120.400 0.019 0.000 2.025 30 K HA -0.097 4.241 4.320 0.031 0.000 0.207 30 K C 2.440 179.052 176.600 0.020 0.000 1.049 30 K CA 1.485 57.781 56.287 0.015 0.000 0.933 30 K CB -0.105 32.400 32.500 0.008 0.000 0.714 30 K HN 0.481 nan 8.250 nan 0.000 0.438 31 E N 0.365 120.579 120.200 0.024 0.000 2.107 31 E HA -0.131 4.237 4.350 0.031 0.000 0.191 31 E C 2.119 178.779 176.600 0.101 0.000 0.982 31 E CA 0.795 57.215 56.400 0.033 0.000 0.809 31 E CB 0.004 29.712 29.700 0.013 0.000 0.756 31 E HN 0.317 nan 8.360 nan 0.000 0.459 32 L N 0.483 121.787 121.223 0.134 0.000 2.093 32 L HA -0.105 4.253 4.340 0.031 0.000 0.208 32 L C 2.501 179.468 176.870 0.161 0.000 1.085 32 L CA 1.172 56.155 54.840 0.238 0.000 0.755 32 L CB -0.485 41.654 42.059 0.134 0.000 0.904 32 L HN 0.207 nan 8.230 nan 0.000 0.435 33 G N -1.221 107.629 108.800 0.083 0.000 2.440 33 G HA2 -0.262 3.716 3.960 0.031 0.000 0.218 33 G HA3 -0.262 3.716 3.960 0.031 0.000 0.218 33 G C 1.524 176.439 174.900 0.025 0.000 1.154 33 G CA 1.308 46.438 45.100 0.049 0.000 0.767 33 G HN 0.289 nan 8.290 nan 0.000 0.552 34 T N 0.522 115.082 114.554 0.010 0.000 2.788 34 T HA -0.092 4.277 4.350 0.031 0.000 0.268 34 T C 2.511 177.181 174.700 -0.050 0.000 1.044 34 T CA 1.329 63.416 62.100 -0.021 0.000 1.139 34 T CB -0.137 68.713 68.868 -0.029 0.000 0.867 34 T HN 0.091 nan 8.240 nan 0.000 0.454 35 V N 0.578 120.446 119.914 -0.076 0.000 2.379 35 V HA 0.006 4.144 4.120 0.031 0.000 0.243 35 V C 2.390 178.425 176.094 -0.099 0.000 1.035 35 V CA 1.192 63.380 62.300 -0.188 0.000 1.035 35 V CB -0.486 31.019 31.823 -0.529 0.000 0.673 35 V HN 0.356 nan 8.190 nan 0.000 0.457 36 M N -0.221 119.381 119.600 0.003 0.000 2.080 36 M HA -0.208 4.290 4.480 0.031 0.000 0.260 36 M C 2.360 178.666 176.300 0.009 0.000 1.068 36 M CA 1.994 57.318 55.300 0.040 0.000 1.109 36 M CB -0.305 32.342 32.600 0.078 0.000 1.342 36 M HN 0.133 nan 8.290 nan 0.000 0.405 37 R N -1.303 119.197 120.500 0.001 0.000 2.120 37 R HA -0.073 4.286 4.340 0.031 0.000 0.234 37 R C 2.115 178.404 176.300 -0.018 0.000 1.123 37 R CA 1.546 57.642 56.100 -0.006 0.000 0.975 37 R CB -0.436 29.860 30.300 -0.006 0.000 0.866 37 R HN 0.318 nan 8.270 nan 0.000 0.446 38 S N 0.891 116.570 115.700 -0.036 0.000 2.474 38 S HA -0.002 4.486 4.470 0.031 0.000 0.235 38 S C 1.265 175.843 174.600 -0.037 0.000 0.997 38 S CA 0.775 58.949 58.200 -0.044 0.000 0.949 38 S CB 0.053 63.211 63.200 -0.070 0.000 0.766 38 S HN 0.200 nan 8.310 nan 0.000 0.517 39 L N 0.689 121.895 121.223 -0.028 0.000 2.728 39 L HA 0.345 4.704 4.340 0.031 0.000 0.235 39 L C 1.395 178.262 176.870 -0.005 0.000 1.197 39 L CA 0.072 54.903 54.840 -0.014 0.000 0.992 39 L CB -0.427 41.630 42.059 -0.003 0.000 1.263 39 L HN 0.310 nan 8.230 nan 0.000 0.484 40 G N -0.471 108.325 108.800 -0.007 0.000 2.153 40 G HA2 -0.277 3.701 3.960 0.031 0.000 0.252 40 G HA3 -0.277 3.701 3.960 0.031 0.000 0.252 40 G C 0.192 175.094 174.900 0.002 0.000 0.994 40 G CA 0.070 45.168 45.100 -0.003 0.000 0.698 40 G HN 0.469 nan 8.290 nan 0.000 0.521 41 Q N -1.170 118.634 119.800 0.007 0.000 2.195 41 Q HA 0.620 4.978 4.340 0.031 0.000 0.250 41 Q C 0.074 176.080 176.000 0.011 0.000 0.988 41 Q CA -0.828 54.982 55.803 0.011 0.000 0.911 41 Q CB 0.913 29.663 28.738 0.020 0.000 1.258 41 Q HN 0.121 nan 8.270 nan 0.000 0.475 42 N N 1.098 119.805 118.700 0.012 0.000 2.672 42 N HA 0.234 4.992 4.740 0.031 0.000 0.295 42 N C -2.609 172.908 175.510 0.012 0.000 1.924 42 N CA -1.229 51.827 53.050 0.010 0.000 0.851 42 N CB 0.671 39.162 38.487 0.006 0.000 1.281 42 N HN 0.326 nan 8.380 nan 0.000 0.494 43 P HA 0.190 nan 4.420 nan 0.000 0.275 43 P C 0.036 177.345 177.300 0.015 0.000 1.227 43 P CA -0.098 63.012 63.100 0.018 0.000 0.781 43 P CB 0.785 32.501 31.700 0.026 0.000 0.906 44 T N -0.908 113.654 114.554 0.013 0.000 2.788 44 T HA 0.100 4.468 4.350 0.031 0.000 0.287 44 T C 1.301 176.008 174.700 0.012 0.000 1.007 44 T CA -0.575 61.531 62.100 0.011 0.000 1.005 44 T CB 0.737 69.610 68.868 0.008 0.000 1.012 44 T HN 0.335 nan 8.240 nan 0.000 0.530 45 E N 0.855 121.061 120.200 0.010 0.000 2.085 45 E HA -0.167 4.202 4.350 0.031 0.000 0.194 45 E C 2.490 179.096 176.600 0.009 0.000 0.994 45 E CA 1.564 57.971 56.400 0.011 0.000 0.801 45 E CB -0.973 28.732 29.700 0.009 0.000 0.743 45 E HN 0.841 nan 8.360 nan 0.000 0.453 46 A N 1.413 124.238 122.820 0.008 0.000 1.940 46 A HA -0.246 4.093 4.320 0.031 0.000 0.219 46 A C 2.126 179.714 177.584 0.007 0.000 1.176 46 A CA 1.820 53.861 52.037 0.006 0.000 0.631 46 A CB -0.467 18.536 19.000 0.005 0.000 0.814 46 A HN 0.319 nan 8.150 nan 0.000 0.446 47 E N -0.201 120.004 120.200 0.009 0.000 2.107 47 E HA -0.102 4.266 4.350 0.031 0.000 0.191 47 E C 1.918 178.525 176.600 0.012 0.000 0.982 47 E CA 0.715 57.121 56.400 0.009 0.000 0.809 47 E CB -0.179 29.529 29.700 0.012 0.000 0.756 47 E HN 0.639 nan 8.360 nan 0.000 0.459 48 L N 0.860 122.092 121.223 0.016 0.000 2.042 48 L HA -0.228 4.131 4.340 0.031 0.000 0.210 48 L C 2.898 179.775 176.870 0.011 0.000 1.076 48 L CA 1.086 55.938 54.840 0.018 0.000 0.749 48 L CB -0.446 41.627 42.059 0.024 0.000 0.893 48 L HN 0.206 nan 8.230 nan 0.000 0.432 49 Q N 0.020 119.825 119.800 0.009 0.000 2.079 49 Q HA -0.245 4.114 4.340 0.031 0.000 0.200 49 Q C 1.794 177.795 176.000 0.001 0.000 0.974 49 Q CA 2.070 57.877 55.803 0.005 0.000 0.840 49 Q CB -0.261 28.480 28.738 0.005 0.000 0.898 49 Q HN 0.534 nan 8.270 nan 0.000 0.430 50 D N -0.437 119.963 120.400 0.000 0.000 2.116 50 D HA -0.183 4.476 4.640 0.031 0.000 0.193 50 D C 1.984 178.280 176.300 -0.008 0.000 0.998 50 D CA 1.597 55.595 54.000 -0.003 0.000 0.836 50 D CB -0.002 40.796 40.800 -0.002 0.000 0.951 50 D HN 0.171 nan 8.370 nan 0.000 0.449 51 M N -0.341 119.255 119.600 -0.007 0.000 2.108 51 M HA -0.119 4.380 4.480 0.031 0.000 0.261 51 M C 2.235 178.522 176.300 -0.022 0.000 1.066 51 M CA 1.186 56.476 55.300 -0.016 0.000 1.107 51 M CB -0.180 32.413 32.600 -0.011 0.000 1.356 51 M HN 0.204 nan 8.290 nan 0.000 0.406 52 I N -0.049 120.513 120.570 -0.012 0.000 2.353 52 I HA -0.274 3.914 4.170 0.031 0.000 0.248 52 I C 1.895 178.006 176.117 -0.010 0.000 1.119 52 I CA 0.863 62.157 61.300 -0.010 0.000 1.417 52 I CB -0.376 37.623 38.000 -0.001 0.000 1.078 52 I HN 0.320 nan 8.210 nan 0.000 0.421 53 N N 0.497 119.192 118.700 -0.008 0.000 2.270 53 N HA -0.169 4.589 4.740 0.031 0.000 0.181 53 N C 1.730 177.232 175.510 -0.012 0.000 1.016 53 N CA 0.895 53.940 53.050 -0.007 0.000 0.870 53 N CB -0.139 38.345 38.487 -0.005 0.000 0.979 53 N HN 0.205 nan 8.380 nan 0.000 0.431 54 E N 0.078 120.268 120.200 -0.018 0.000 2.160 54 E HA -0.109 4.259 4.350 0.031 0.000 0.195 54 E C 1.264 177.847 176.600 -0.029 0.000 0.991 54 E CA 0.791 57.177 56.400 -0.024 0.000 0.810 54 E CB 0.182 29.865 29.700 -0.028 0.000 0.742 54 E HN 0.300 nan 8.360 nan 0.000 0.466 55 V N -2.289 117.607 119.914 -0.030 0.000 3.159 55 V HA 0.260 4.398 4.120 0.031 0.000 0.333 55 V C 0.176 176.260 176.094 -0.018 0.000 1.424 55 V CA -0.146 62.134 62.300 -0.034 0.000 1.125 55 V CB 0.593 32.384 31.823 -0.053 0.000 1.075 55 V HN -0.076 nan 8.190 nan 0.000 0.482 56 D N 1.712 122.106 120.400 -0.010 0.000 2.713 56 D HA 0.514 5.172 4.640 0.031 0.000 0.229 56 D C 1.551 177.852 176.300 0.000 0.000 1.136 56 D CA 0.627 54.628 54.000 0.001 0.000 1.010 56 D CB 0.918 41.720 40.800 0.003 0.000 1.084 56 D HN 0.424 nan 8.370 nan 0.000 0.495 57 A N 2.140 124.959 122.820 -0.001 0.000 1.986 57 A HA -0.200 4.138 4.320 0.031 0.000 0.220 57 A C 1.498 179.083 177.584 0.003 0.000 1.171 57 A CA 1.676 53.712 52.037 -0.002 0.000 0.640 57 A CB -0.162 18.836 19.000 -0.004 0.000 0.811 57 A HN 0.515 nan 8.150 nan 0.000 0.451 58 D N -2.144 118.260 120.400 0.008 0.000 2.388 58 D HA 0.324 4.982 4.640 0.031 0.000 0.221 58 D C 0.992 177.298 176.300 0.009 0.000 1.133 58 D CA 0.329 54.334 54.000 0.009 0.000 0.831 58 D CB -0.990 39.818 40.800 0.014 0.000 0.962 58 D HN 0.576 nan 8.370 nan 0.000 0.502 59 G N 2.235 111.040 108.800 0.007 0.000 2.379 59 G HA2 -0.388 3.590 3.960 0.031 0.000 0.297 59 G HA3 -0.388 3.590 3.960 0.031 0.000 0.297 59 G C 0.664 175.570 174.900 0.010 0.000 1.004 59 G CA 0.700 45.805 45.100 0.007 0.000 0.921 59 G HN 0.604 nan 8.290 nan 0.000 0.511 60 N N -0.320 118.388 118.700 0.014 0.000 2.235 60 N HA 0.331 5.089 4.740 0.031 0.000 0.209 60 N C 1.611 177.131 175.510 0.017 0.000 1.122 60 N CA 0.529 53.588 53.050 0.016 0.000 0.845 60 N CB -0.152 38.346 38.487 0.020 0.000 1.004 60 N HN 1.405 nan 8.380 nan 0.000 0.499 61 G N -0.134 108.674 108.800 0.014 0.000 2.175 61 G HA2 -0.313 3.666 3.960 0.031 0.000 0.265 61 G HA3 -0.313 3.666 3.960 0.031 0.000 0.265 61 G C 0.151 175.060 174.900 0.016 0.000 0.979 61 G CA 1.144 46.251 45.100 0.012 0.000 0.663 61 G HN 0.924 nan 8.290 nan 0.000 0.533 62 T N -2.436 112.131 114.554 0.022 0.000 2.887 62 T HA 0.753 5.121 4.350 0.031 0.000 0.292 62 T C -0.337 174.388 174.700 0.042 0.000 1.087 62 T CA -0.949 61.168 62.100 0.028 0.000 1.009 62 T CB 2.464 71.351 68.868 0.032 0.000 1.203 62 T HN 0.510 nan 8.240 nan 0.000 0.518 63 I N 2.902 123.504 120.570 0.053 0.000 2.354 63 I HA 0.318 4.506 4.170 0.031 0.000 0.286 63 I C -0.179 176.039 176.117 0.169 0.000 1.007 63 I CA -0.735 60.617 61.300 0.086 0.000 1.167 63 I CB 1.210 39.252 38.000 0.069 0.000 1.320 63 I HN 0.813 nan 8.210 nan 0.000 0.458 64 D N 5.082 125.582 120.400 0.166 0.000 2.478 64 D HA 0.027 4.686 4.640 0.031 0.000 0.269 64 D C 0.891 177.349 176.300 0.264 0.000 1.232 64 D CA -0.338 53.794 54.000 0.219 0.000 1.059 64 D CB 0.580 41.461 40.800 0.135 0.000 1.104 64 D HN 0.402 nan 8.370 nan 0.000 0.566 65 F N 0.292 120.236 119.950 -0.009 0.000 2.113 65 F HA 0.016 4.558 4.527 0.025 0.000 0.297 65 F C -0.966 174.842 175.800 0.015 0.000 1.103 65 F CA 1.067 58.938 58.000 -0.215 0.000 1.248 65 F CB -0.915 37.756 39.000 -0.549 0.000 0.999 65 F HN 0.240 nan 8.300 nan 0.000 0.475 66 P HA -0.161 nan 4.420 nan 0.000 0.217 66 P C 1.095 178.381 177.300 -0.024 0.000 1.151 66 P CA 1.699 64.841 63.100 0.070 0.000 0.828 66 P CB -0.187 31.560 31.700 0.078 0.000 0.788 67 E N -1.122 119.091 120.200 0.021 0.000 2.118 67 E HA -0.197 4.171 4.350 0.031 0.000 0.195 67 E C 1.871 178.454 176.600 -0.030 0.000 0.992 67 E CA 0.901 57.301 56.400 0.001 0.000 0.804 67 E CB -0.628 29.095 29.700 0.038 0.000 0.741 67 E HN 0.248 nan 8.360 nan 0.000 0.458 68 F N 1.417 121.273 119.950 -0.156 0.000 2.084 68 F HA -0.201 4.346 4.527 0.032 0.000 0.296 68 F C 1.922 177.544 175.800 -0.297 0.000 1.111 68 F CA 0.859 58.736 58.000 -0.204 0.000 1.224 68 F CB -0.242 38.690 39.000 -0.113 0.000 0.991 68 F HN -0.093 nan 8.300 nan 0.000 0.471 69 L N 0.885 121.795 121.223 -0.522 0.000 2.030 69 L HA -0.324 4.035 4.340 0.031 0.000 0.222 69 L C 2.550 179.134 176.870 -0.476 0.000 1.082 69 L CA 2.543 57.009 54.840 -0.624 0.000 0.785 69 L CB -1.936 39.853 42.059 -0.450 0.000 0.895 69 L HN 0.267 nan 8.230 nan 0.000 0.439 70 T N -1.041 113.329 114.554 -0.306 0.000 2.746 70 T HA -0.251 4.118 4.350 0.031 0.000 0.267 70 T C 1.883 176.442 174.700 -0.235 0.000 1.039 70 T CA 1.593 63.560 62.100 -0.222 0.000 1.142 70 T CB -0.209 68.575 68.868 -0.140 0.000 0.866 70 T HN 0.357 nan 8.240 nan 0.000 0.444 71 M N 0.189 119.623 119.600 -0.277 0.000 2.149 71 M HA -0.110 4.389 4.480 0.031 0.000 0.261 71 M C 1.955 178.061 176.300 -0.323 0.000 1.064 71 M CA 1.623 56.760 55.300 -0.273 0.000 1.102 71 M CB -0.197 32.237 32.600 -0.277 0.000 1.369 71 M HN 0.158 nan 8.290 nan 0.000 0.408 72 M N 0.163 119.477 119.600 -0.477 0.000 2.123 72 M HA -0.042 4.457 4.480 0.031 0.000 0.263 72 M C 2.519 178.724 176.300 -0.158 0.000 1.069 72 M CA 1.639 56.736 55.300 -0.338 0.000 1.133 72 M CB -1.562 30.843 32.600 -0.324 0.000 1.356 72 M HN 0.476 nan 8.290 nan 0.000 0.415 73 A N 0.345 123.051 122.820 -0.190 0.000 1.892 73 A HA -0.227 4.111 4.320 0.031 0.000 0.218 73 A C 2.369 179.908 177.584 -0.074 0.000 1.188 73 A CA 2.153 54.128 52.037 -0.103 0.000 0.631 73 A CB -0.857 18.063 19.000 -0.133 0.000 0.822 73 A HN 0.477 nan 8.150 nan 0.000 0.447 74 R N -0.704 119.739 120.500 -0.094 0.000 2.096 74 R HA -0.126 4.233 4.340 0.031 0.000 0.235 74 R C 1.890 178.159 176.300 -0.052 0.000 1.127 74 R CA 1.547 57.607 56.100 -0.067 0.000 0.968 74 R CB -0.108 30.146 30.300 -0.078 0.000 0.861 74 R HN 0.307 nan 8.270 nan 0.000 0.440 75 K N -0.064 120.297 120.400 -0.065 0.000 2.228 75 K HA -0.049 4.290 4.320 0.031 0.000 0.202 75 K C 1.987 178.576 176.600 -0.017 0.000 1.051 75 K CA 0.953 57.216 56.287 -0.040 0.000 0.960 75 K CB -0.015 32.456 32.500 -0.049 0.000 0.743 75 K HN 0.300 nan 8.250 nan 0.000 0.458 76 M N 0.790 120.383 119.600 -0.011 0.000 2.132 76 M HA -0.148 4.350 4.480 0.031 0.000 0.263 76 M C 2.281 178.586 176.300 0.009 0.000 1.065 76 M CA 1.494 56.800 55.300 0.011 0.000 1.122 76 M CB -0.110 32.511 32.600 0.035 0.000 1.365 76 M HN -0.006 nan 8.290 nan 0.000 0.411 77 K N 0.150 120.551 120.400 0.001 0.000 2.103 77 K HA -0.183 4.156 4.320 0.031 0.000 0.204 77 K C 1.073 177.675 176.600 0.004 0.000 1.052 77 K CA 1.831 58.119 56.287 0.003 0.000 0.945 77 K CB -0.106 32.391 32.500 -0.004 0.000 0.722 77 K HN 0.153 nan 8.250 nan 0.000 0.443 78 D N 0.696 121.095 120.400 -0.002 0.000 2.097 78 D HA -0.119 4.539 4.640 0.031 0.000 0.195 78 D C 1.782 178.089 176.300 0.013 0.000 0.989 78 D CA 1.736 55.737 54.000 0.002 0.000 0.827 78 D CB -0.501 40.296 40.800 -0.005 0.000 0.966 78 D HN 0.276 nan 8.370 nan 0.000 0.456 79 T N 0.976 115.538 114.554 0.012 0.000 2.684 79 T HA -0.146 4.222 4.350 0.031 0.000 0.267 79 T C 1.305 176.020 174.700 0.025 0.000 1.036 79 T CA 1.439 63.551 62.100 0.020 0.000 1.148 79 T CB -0.350 68.528 68.868 0.017 0.000 0.863 79 T HN 0.090 nan 8.240 nan 0.000 0.436 80 D N 0.752 121.165 120.400 0.022 0.000 2.092 80 D HA -0.088 4.570 4.640 0.031 0.000 0.193 80 D C 2.400 178.720 176.300 0.034 0.000 0.994 80 D CA 1.324 55.339 54.000 0.025 0.000 0.828 80 D CB -0.722 40.090 40.800 0.020 0.000 0.963 80 D HN 0.294 nan 8.370 nan 0.000 0.450 81 S N 0.129 115.847 115.700 0.030 0.000 2.359 81 S HA -0.245 4.243 4.470 0.031 0.000 0.223 81 S C 1.866 176.499 174.600 0.055 0.000 1.039 81 S CA 1.833 60.054 58.200 0.035 0.000 1.042 81 S CB -0.222 62.990 63.200 0.019 0.000 0.915 81 S HN 0.281 nan 8.310 nan 0.000 0.439 82 E N 0.157 120.390 120.200 0.055 0.000 2.085 82 E HA -0.206 4.162 4.350 0.031 0.000 0.194 82 E C 2.081 178.745 176.600 0.106 0.000 0.994 82 E CA 1.494 57.944 56.400 0.084 0.000 0.801 82 E CB -0.213 29.531 29.700 0.073 0.000 0.743 82 E HN 0.682 nan 8.360 nan 0.000 0.453 83 E N 0.077 120.322 120.200 0.074 0.000 2.106 83 E HA -0.185 4.184 4.350 0.031 0.000 0.192 83 E C 2.034 178.688 176.600 0.090 0.000 0.984 83 E CA 1.093 57.534 56.400 0.068 0.000 0.806 83 E CB 0.068 29.794 29.700 0.042 0.000 0.750 83 E HN 0.315 nan 8.360 nan 0.000 0.458 84 E N 0.507 120.761 120.200 0.090 0.000 2.031 84 E HA -0.187 4.181 4.350 0.031 0.000 0.193 84 E C 2.119 178.817 176.600 0.164 0.000 0.994 84 E CA 0.943 57.405 56.400 0.103 0.000 0.800 84 E CB -0.067 29.681 29.700 0.080 0.000 0.752 84 E HN 0.243 nan 8.360 nan 0.000 0.447 85 I N 0.642 121.330 120.570 0.197 0.000 2.163 85 I HA -0.325 3.863 4.170 0.031 0.000 0.243 85 I C 2.682 179.090 176.117 0.485 0.000 1.085 85 I CA 1.220 62.719 61.300 0.332 0.000 1.347 85 I CB -0.204 37.927 38.000 0.218 0.000 1.044 85 I HN 0.029 nan 8.210 nan 0.000 0.408 86 R N 0.953 121.664 120.500 0.352 0.000 2.083 86 R HA -0.242 4.116 4.340 0.031 0.000 0.237 86 R C 2.192 178.610 176.300 0.196 0.000 1.137 86 R CA 1.744 58.006 56.100 0.269 0.000 0.951 86 R CB -0.177 30.190 30.300 0.113 0.000 0.851 86 R HN 0.162 nan 8.270 nan 0.000 0.434 87 E N -0.147 120.138 120.200 0.142 0.000 2.077 87 E HA -0.101 4.267 4.350 0.031 0.000 0.193 87 E C 1.740 178.373 176.600 0.055 0.000 0.989 87 E CA 1.619 58.068 56.400 0.081 0.000 0.800 87 E CB -0.291 29.447 29.700 0.064 0.000 0.746 87 E HN 0.468 nan 8.360 nan 0.000 0.452 88 A N -0.312 122.584 122.820 0.127 0.000 1.933 88 A HA -0.169 4.169 4.320 0.031 0.000 0.218 88 A C 2.161 179.697 177.584 -0.081 0.000 1.175 88 A CA 1.321 53.387 52.037 0.047 0.000 0.628 88 A CB -0.888 18.295 19.000 0.304 0.000 0.814 88 A HN 0.409 nan 8.150 nan 0.000 0.444 89 F N 0.375 120.228 119.950 -0.162 0.000 2.095 89 F HA -0.178 4.367 4.527 0.029 0.000 0.298 89 F C 2.469 178.140 175.800 -0.216 0.000 1.104 89 F CA 2.107 59.851 58.000 -0.427 0.000 1.232 89 F CB -0.126 38.726 39.000 -0.247 0.000 0.987 89 F HN 0.156 nan 8.300 nan 0.000 0.475 90 R N 0.166 120.687 120.500 0.035 0.000 2.075 90 R HA -0.123 4.235 4.340 0.031 0.000 0.232 90 R C 2.106 178.321 176.300 -0.142 0.000 1.126 90 R CA 1.711 57.794 56.100 -0.028 0.000 0.963 90 R CB -0.675 29.636 30.300 0.019 0.000 0.858 90 R HN 0.294 nan 8.270 nan 0.000 0.435 91 V N 0.882 120.659 119.914 -0.229 0.000 2.407 91 V HA -0.231 3.908 4.120 0.031 0.000 0.248 91 V C 2.003 177.912 176.094 -0.308 0.000 1.055 91 V CA 1.623 63.739 62.300 -0.306 0.000 1.049 91 V CB -0.556 30.975 31.823 -0.487 0.000 0.662 91 V HN 0.182 nan 8.190 nan 0.000 0.455 92 F N -0.151 119.686 119.950 -0.188 0.000 2.234 92 F HA 0.092 4.638 4.527 0.031 0.000 0.296 92 F C 1.411 177.046 175.800 -0.276 0.000 1.089 92 F CA 0.491 58.352 58.000 -0.231 0.000 1.343 92 F CB -0.310 38.499 39.000 -0.317 0.000 1.040 92 F HN 0.159 nan 8.300 nan 0.000 0.498 93 D N 0.693 120.957 120.400 -0.227 0.000 2.558 93 D HA 0.039 4.698 4.640 0.031 0.000 0.221 93 D C 1.305 177.543 176.300 -0.104 0.000 1.143 93 D CA 0.176 54.020 54.000 -0.260 0.000 1.010 93 D CB 0.104 40.652 40.800 -0.420 0.000 1.068 93 D HN -0.087 nan 8.370 nan 0.000 0.511 94 K N 1.009 121.386 120.400 -0.037 0.000 2.148 94 K HA -0.105 4.233 4.320 0.031 0.000 0.204 94 K C 0.855 177.455 176.600 -0.000 0.000 1.050 94 K CA 0.999 57.283 56.287 -0.004 0.000 0.942 94 K CB 0.185 32.711 32.500 0.044 0.000 0.724 94 K HN 0.494 nan 8.250 nan 0.000 0.446 95 D N -1.287 119.115 120.400 0.003 0.000 2.339 95 D HA 0.041 4.699 4.640 0.031 0.000 0.217 95 D C 1.022 177.332 176.300 0.018 0.000 1.050 95 D CA 0.685 54.692 54.000 0.012 0.000 0.856 95 D CB 0.087 40.896 40.800 0.016 0.000 0.922 95 D HN 0.210 nan 8.370 nan 0.000 0.518 96 G N 1.432 110.238 108.800 0.011 0.000 2.159 96 G HA2 -0.390 3.589 3.960 0.031 0.000 0.256 96 G HA3 -0.390 3.589 3.960 0.031 0.000 0.256 96 G C 0.663 175.593 174.900 0.050 0.000 0.977 96 G CA 0.437 45.551 45.100 0.023 0.000 0.652 96 G HN 0.657 nan 8.290 nan 0.000 0.531 97 N N -0.596 118.150 118.700 0.076 0.000 2.280 97 N HA 0.389 5.147 4.740 0.031 0.000 0.192 97 N C 1.617 177.222 175.510 0.159 0.000 1.109 97 N CA 0.603 53.730 53.050 0.128 0.000 0.855 97 N CB 0.191 38.769 38.487 0.152 0.000 0.974 97 N HN 1.376 nan 8.380 nan 0.000 0.482 98 G N -0.596 108.265 108.800 0.103 0.000 2.141 98 G HA2 -0.258 3.720 3.960 0.031 0.000 0.231 98 G HA3 -0.258 3.720 3.960 0.031 0.000 0.231 98 G C -0.766 173.988 174.900 -0.245 0.000 0.984 98 G CA 0.163 45.272 45.100 0.015 0.000 0.660 98 G HN 0.408 nan 8.290 nan 0.000 0.525 99 Y N -0.642 119.774 120.300 0.193 0.000 2.421 99 Y HA 0.650 5.219 4.550 0.031 0.000 0.339 99 Y C 0.476 176.348 175.900 -0.047 0.000 0.996 99 Y CA -1.220 56.959 58.100 0.132 0.000 1.046 99 Y CB 1.410 39.924 38.460 0.090 0.000 1.226 99 Y HN 0.096 nan 8.280 nan 0.000 0.445 100 I N 3.501 124.081 120.570 0.016 0.000 2.325 100 I HA 0.310 4.498 4.170 0.031 0.000 0.291 100 I C 0.232 176.357 176.117 0.013 0.000 1.019 100 I CA -0.140 61.110 61.300 -0.084 0.000 1.302 100 I CB 0.820 38.703 38.000 -0.195 0.000 1.401 100 I HN 0.655 nan 8.210 nan 0.000 0.485 101 S N 4.616 120.315 115.700 -0.002 0.000 2.745 101 S HA 0.624 5.113 4.470 0.031 0.000 0.292 101 S C 1.088 175.675 174.600 -0.023 0.000 1.133 101 S CA -0.275 57.927 58.200 0.003 0.000 0.998 101 S CB 1.750 64.949 63.200 -0.001 0.000 1.087 101 S HN 0.659 nan 8.310 nan 0.000 0.551 102 A N 0.857 123.666 122.820 -0.019 0.000 1.902 102 A HA 0.160 4.498 4.320 0.031 0.000 0.217 102 A C 2.294 179.864 177.584 -0.023 0.000 1.181 102 A CA 1.787 53.808 52.037 -0.027 0.000 0.623 102 A CB -1.637 17.353 19.000 -0.018 0.000 0.818 102 A HN 1.301 nan 8.150 nan 0.000 0.443 103 A N -0.452 122.358 122.820 -0.016 0.000 1.968 103 A HA -0.099 4.239 4.320 0.031 0.000 0.217 103 A C 1.891 179.485 177.584 0.017 0.000 1.169 103 A CA 1.493 53.525 52.037 -0.009 0.000 0.638 103 A CB -0.434 18.548 19.000 -0.030 0.000 0.812 103 A HN 0.626 nan 8.150 nan 0.000 0.446 104 E N -0.742 119.465 120.200 0.011 0.000 2.051 104 E HA -0.196 4.173 4.350 0.031 0.000 0.192 104 E C 1.928 178.570 176.600 0.070 0.000 0.991 104 E CA 1.315 57.746 56.400 0.053 0.000 0.799 104 E CB -0.220 29.489 29.700 0.015 0.000 0.748 104 E HN 0.512 nan 8.360 nan 0.000 0.449 105 L N 1.100 122.297 121.223 -0.043 0.000 2.056 105 L HA -0.121 4.237 4.340 0.031 0.000 0.207 105 L C 2.274 179.114 176.870 -0.050 0.000 1.078 105 L CA 1.667 56.405 54.840 -0.169 0.000 0.749 105 L CB -0.241 41.657 42.059 -0.270 0.000 0.901 105 L HN -0.084 nan 8.230 nan 0.000 0.433 106 R N -1.752 118.749 120.500 0.002 0.000 2.081 106 R HA -0.231 4.127 4.340 0.031 0.000 0.235 106 R C 2.425 178.787 176.300 0.104 0.000 1.131 106 R CA 1.522 57.646 56.100 0.039 0.000 0.960 106 R CB -0.371 29.950 30.300 0.034 0.000 0.856 106 R HN 0.516 nan 8.270 nan 0.000 0.436 107 H N -0.231 118.849 119.070 0.017 0.000 2.387 107 H HA -0.050 4.525 4.556 0.031 0.000 0.299 107 H C 1.779 177.141 175.328 0.057 0.000 1.090 107 H CA 1.716 57.781 56.048 0.029 0.000 1.332 107 H CB -0.023 29.753 29.762 0.024 0.000 1.386 107 H HN -0.018 nan 8.280 nan 0.000 0.516 108 V N -0.200 119.789 119.914 0.125 0.000 2.346 108 V HA -0.187 3.951 4.120 0.031 0.000 0.244 108 V C 2.322 178.477 176.094 0.101 0.000 1.037 108 V CA 1.455 63.823 62.300 0.114 0.000 1.029 108 V CB -0.345 31.693 31.823 0.358 0.000 0.663 108 V HN 0.365 nan 8.190 nan 0.000 0.454 109 M N -0.227 119.450 119.600 0.127 0.000 2.108 109 M HA -0.145 4.354 4.480 0.031 0.000 0.261 109 M C 2.234 178.557 176.300 0.039 0.000 1.066 109 M CA 1.902 57.256 55.300 0.090 0.000 1.107 109 M CB -1.871 30.766 32.600 0.062 0.000 1.356 109 M HN 0.333 nan 8.290 nan 0.000 0.406 110 T N 0.866 115.436 114.554 0.026 0.000 2.821 110 T HA -0.114 4.254 4.350 0.031 0.000 0.267 110 T C 1.746 176.435 174.700 -0.019 0.000 1.046 110 T CA 1.470 63.577 62.100 0.012 0.000 1.139 110 T CB -0.345 68.541 68.868 0.031 0.000 0.871 110 T HN 0.386 nan 8.240 nan 0.000 0.454 111 N N 1.580 120.242 118.700 -0.063 0.000 2.084 111 N HA -0.071 4.687 4.740 0.031 0.000 0.190 111 N C 1.769 177.244 175.510 -0.059 0.000 1.030 111 N CA 1.410 54.397 53.050 -0.106 0.000 0.849 111 N CB -0.447 37.915 38.487 -0.208 0.000 1.012 111 N HN 0.381 nan 8.380 nan 0.000 0.423 112 L N -0.599 120.604 121.223 -0.033 0.000 2.313 112 L HA 0.141 4.499 4.340 0.031 0.000 0.214 112 L C 1.296 178.162 176.870 -0.007 0.000 1.119 112 L CA 0.609 55.437 54.840 -0.020 0.000 0.809 112 L CB -0.535 41.526 42.059 0.002 0.000 0.933 112 L HN 0.397 nan 8.230 nan 0.000 0.449 113 G N 0.550 109.350 108.800 0.001 0.000 2.225 113 G HA2 -0.210 3.768 3.960 0.031 0.000 0.264 113 G HA3 -0.210 3.768 3.960 0.031 0.000 0.264 113 G C 0.195 175.103 174.900 0.015 0.000 1.060 113 G CA -0.184 44.919 45.100 0.006 0.000 0.833 113 G HN 0.280 nan 8.290 nan 0.000 0.498 122 D N 1.874 122.266 120.400 -0.012 0.000 3.000 122 D HA -0.316 4.343 4.640 0.031 0.000 0.196 122 D C 1.250 177.544 176.300 -0.010 0.000 1.110 122 D CA 2.969 56.964 54.000 -0.009 0.000 0.873 122 D CB 0.042 40.838 40.800 -0.006 0.000 0.948 122 D HN 0.923 nan 8.370 nan 0.000 0.496 123 E N -1.787 118.406 120.200 -0.012 0.000 2.524 123 E HA 0.060 4.428 4.350 0.031 0.000 0.136 123 E C 1.286 177.881 176.600 -0.009 0.000 0.846 123 E CA 0.053 56.448 56.400 -0.008 0.000 1.374 123 E CB -0.876 28.820 29.700 -0.006 0.000 1.087 123 E HN 0.140 nan 8.360 nan 0.000 0.513 124 M N 0.721 120.311 119.600 -0.016 0.000 2.279 124 M HA -0.042 4.457 4.480 0.031 0.000 0.264 124 M C 0.945 177.241 176.300 -0.008 0.000 1.062 124 M CA 1.359 56.648 55.300 -0.017 0.000 1.099 124 M CB 0.064 32.645 32.600 -0.033 0.000 1.394 124 M HN 0.312 nan 8.290 nan 0.000 0.426 125 I N 0.268 120.832 120.570 -0.010 0.000 2.099 125 I HA -0.309 3.879 4.170 0.031 0.000 0.239 125 I C 2.504 178.631 176.117 0.017 0.000 1.066 125 I CA 1.659 62.963 61.300 0.007 0.000 1.324 125 I CB -1.595 36.407 38.000 0.002 0.000 1.037 125 I HN 0.460 nan 8.210 nan 0.000 0.401 126 R N 1.169 121.675 120.500 0.008 0.000 2.091 126 R HA -0.194 4.164 4.340 0.031 0.000 0.238 126 R C 2.085 178.392 176.300 0.013 0.000 1.136 126 R CA 1.699 57.805 56.100 0.011 0.000 0.959 126 R CB -0.031 30.272 30.300 0.005 0.000 0.856 126 R HN 0.502 nan 8.270 nan 0.000 0.437 127 E N -0.362 119.842 120.200 0.008 0.000 2.204 127 E HA -0.132 4.236 4.350 0.031 0.000 0.194 127 E C 1.722 178.328 176.600 0.010 0.000 0.989 127 E CA 0.961 57.364 56.400 0.005 0.000 0.824 127 E CB -0.010 29.689 29.700 -0.001 0.000 0.756 127 E HN 0.438 nan 8.360 nan 0.000 0.477 128 A N 1.730 124.563 122.820 0.022 0.000 2.123 128 A HA -0.081 4.257 4.320 0.031 0.000 0.214 128 A C 1.046 178.662 177.584 0.054 0.000 1.152 128 A CA 0.440 52.499 52.037 0.037 0.000 0.728 128 A CB 0.052 19.089 19.000 0.062 0.000 0.814 128 A HN 0.047 nan 8.150 nan 0.000 0.464 129 D N 0.421 120.851 120.400 0.051 0.000 2.563 129 D HA 0.251 4.910 4.640 0.031 0.000 0.222 129 D C 0.813 177.141 176.300 0.046 0.000 1.145 129 D CA -0.383 53.654 54.000 0.062 0.000 1.001 129 D CB -0.141 40.691 40.800 0.053 0.000 1.049 129 D HN 0.085 nan 8.370 nan 0.000 0.515 130 I N 1.952 122.549 120.570 0.045 0.000 2.439 130 I HA -0.121 4.067 4.170 0.031 0.000 0.251 130 I C 1.653 177.791 176.117 0.034 0.000 1.139 130 I CA 0.829 62.148 61.300 0.031 0.000 1.438 130 I CB -0.967 37.049 38.000 0.026 0.000 1.085 130 I HN 0.432 nan 8.210 nan 0.000 0.427 131 D N 0.240 120.668 120.400 0.047 0.000 2.349 131 D HA 0.079 4.737 4.640 0.031 0.000 0.224 131 D C 1.660 177.981 176.300 0.035 0.000 1.029 131 D CA 0.780 54.807 54.000 0.044 0.000 0.879 131 D CB -0.353 40.483 40.800 0.060 0.000 0.906 131 D HN 0.354 nan 8.370 nan 0.000 0.528 132 G N 1.604 110.424 108.800 0.033 0.000 2.155 132 G HA2 -0.353 3.625 3.960 0.031 0.000 0.257 132 G HA3 -0.353 3.625 3.960 0.031 0.000 0.257 132 G C 0.687 175.596 174.900 0.014 0.000 0.983 132 G CA 0.621 45.733 45.100 0.021 0.000 0.676 132 G HN 0.581 nan 8.290 nan 0.000 0.528 133 D N -0.065 120.346 120.400 0.018 0.000 2.363 133 D HA 0.331 4.989 4.640 0.031 0.000 0.226 133 D C 1.862 178.148 176.300 -0.023 0.000 1.020 133 D CA 0.919 54.912 54.000 -0.011 0.000 0.892 133 D CB -0.662 40.124 40.800 -0.023 0.000 0.900 133 D HN 1.599 nan 8.370 nan 0.000 0.531 134 G N 0.004 108.804 108.800 0.001 0.000 2.195 134 G HA2 -0.265 3.713 3.960 0.031 0.000 0.246 134 G HA3 -0.265 3.713 3.960 0.031 0.000 0.246 134 G C 0.137 175.045 174.900 0.014 0.000 0.984 134 G CA 0.489 45.589 45.100 -0.001 0.000 0.633 134 G HN 0.736 nan 8.290 nan 0.000 0.525 135 Q N -1.451 118.374 119.800 0.042 0.000 2.857 135 Q HA 0.754 5.113 4.340 0.031 0.000 0.319 135 Q C -1.295 174.815 176.000 0.182 0.000 0.963 135 Q CA -1.019 54.839 55.803 0.091 0.000 0.770 135 Q CB 2.094 30.884 28.738 0.087 0.000 1.492 135 Q HN 0.440 nan 8.270 nan 0.000 0.493 136 V N 3.061 123.116 119.914 0.234 0.000 2.326 136 V HA 0.226 4.364 4.120 0.031 0.000 0.281 136 V C -0.492 175.830 176.094 0.380 0.000 1.015 136 V CA -0.770 61.692 62.300 0.270 0.000 0.823 136 V CB 0.511 32.478 31.823 0.239 0.000 1.009 136 V HN 0.806 nan 8.190 nan 0.000 0.436 137 N N 3.461 122.372 118.700 0.352 0.000 2.381 137 N HA 0.027 4.785 4.740 0.031 0.000 0.254 137 N C 0.983 176.626 175.510 0.222 0.000 1.264 137 N CA -0.326 52.850 53.050 0.209 0.000 0.942 137 N CB 0.451 38.999 38.487 0.102 0.000 1.190 137 N HN 0.453 nan 8.380 nan 0.000 0.495 138 Y N -0.153 119.998 120.300 -0.249 0.000 2.151 138 Y HA -0.209 4.359 4.550 0.029 0.000 0.284 138 Y C 1.700 177.515 175.900 -0.142 0.000 1.166 138 Y CA 2.136 59.885 58.100 -0.585 0.000 1.163 138 Y CB -0.215 37.792 38.460 -0.755 0.000 0.974 138 Y HN 0.739 nan 8.280 nan 0.000 0.511 139 E N -0.231 119.833 120.200 -0.226 0.000 2.047 139 E HA -0.210 4.158 4.350 0.031 0.000 0.191 139 E C 2.058 178.576 176.600 -0.135 0.000 0.987 139 E CA 1.443 57.706 56.400 -0.229 0.000 0.799 139 E CB -0.182 29.472 29.700 -0.077 0.000 0.752 139 E HN 0.635 nan 8.360 nan 0.000 0.449 140 E N 0.203 120.395 120.200 -0.013 0.000 2.153 140 E HA -0.186 4.182 4.350 0.031 0.000 0.194 140 E C 1.794 178.443 176.600 0.081 0.000 0.988 140 E CA 0.760 57.186 56.400 0.043 0.000 0.811 140 E CB -0.161 29.605 29.700 0.110 0.000 0.746 140 E HN 0.225 nan 8.360 nan 0.000 0.466 141 F N 0.994 120.937 119.950 -0.013 0.000 2.113 141 F HA -0.221 4.324 4.527 0.030 0.000 0.297 141 F C 2.129 177.893 175.800 -0.060 0.000 1.103 141 F CA 0.923 58.962 58.000 0.065 0.000 1.248 141 F CB 0.020 39.200 39.000 0.299 0.000 0.999 141 F HN -0.194 nan 8.300 nan 0.000 0.475 142 V N 0.527 120.330 119.914 -0.184 0.000 2.252 142 V HA -0.358 3.781 4.120 0.031 0.000 0.249 142 V C 2.441 178.411 176.094 -0.207 0.000 1.056 142 V CA 2.275 64.403 62.300 -0.285 0.000 1.022 142 V CB -0.945 30.634 31.823 -0.408 0.000 0.641 142 V HN 0.428 nan 8.190 nan 0.000 0.445 143 Q N -0.673 119.032 119.800 -0.158 0.000 2.061 143 Q HA -0.243 4.115 4.340 0.031 0.000 0.204 143 Q C 2.261 178.193 176.000 -0.113 0.000 0.984 143 Q CA 2.237 57.974 55.803 -0.109 0.000 0.846 143 Q CB -0.280 28.415 28.738 -0.072 0.000 0.902 143 Q HN 0.636 nan 8.270 nan 0.000 0.421 144 M N -0.680 118.843 119.600 -0.129 0.000 2.229 144 M HA -0.143 4.356 4.480 0.031 0.000 0.264 144 M C 1.530 177.727 176.300 -0.172 0.000 1.063 144 M CA 1.183 56.405 55.300 -0.129 0.000 1.114 144 M CB -0.074 32.453 32.600 -0.122 0.000 1.387 144 M HN 0.176 nan 8.290 nan 0.000 0.420 145 M N -0.747 118.696 119.600 -0.261 0.000 2.492 145 M HA -0.039 4.460 4.480 0.031 0.000 0.262 145 M C 1.562 177.781 176.300 -0.135 0.000 1.090 145 M CA 1.114 56.270 55.300 -0.239 0.000 1.110 145 M CB -1.072 31.323 32.600 -0.343 0.000 1.407 145 M HN 0.243 nan 8.290 nan 0.000 0.470 146 T N 0.105 114.588 114.554 -0.118 0.000 3.042 146 T HA 0.304 4.672 4.350 0.031 0.000 0.245 146 T C 1.059 175.722 174.700 -0.062 0.000 1.029 146 T CA 0.391 62.444 62.100 -0.078 0.000 1.120 146 T CB 0.181 69.004 68.868 -0.075 0.000 0.917 146 T HN 0.370 nan 8.240 nan 0.000 0.467 157 R N 1.448 121.948 120.500 -0.000 0.000 2.061 157 R HA -0.105 4.253 4.340 0.031 0.000 0.230 157 R C 1.918 178.218 176.300 -0.000 0.000 1.140 157 R CA 2.325 58.425 56.100 0.001 0.000 0.940 157 R CB -0.675 29.625 30.300 0.001 0.000 0.839 157 R HN 0.554 nan 8.270 nan 0.000 0.429 158 K N 0.892 121.290 120.400 -0.003 0.000 2.097 158 K HA -0.231 4.107 4.320 0.031 0.000 0.214 158 K C 1.888 178.484 176.600 -0.007 0.000 1.052 158 K CA 2.096 58.379 56.287 -0.007 0.000 0.932 158 K CB -0.718 31.776 32.500 -0.010 0.000 0.716 158 K HN 0.295 nan 8.250 nan 0.000 0.455 159 E N 1.138 121.335 120.200 -0.006 0.000 2.106 159 E HA -0.080 4.288 4.350 0.031 0.000 0.192 159 E C 1.826 178.427 176.600 0.002 0.000 0.984 159 E CA 0.867 57.263 56.400 -0.005 0.000 0.806 159 E CB -0.171 29.526 29.700 -0.005 0.000 0.750 159 E HN 0.095 nan 8.360 nan 0.000 0.458 160 V N 0.932 120.849 119.914 0.006 0.000 2.332 160 V HA -0.267 3.871 4.120 0.031 0.000 0.248 160 V C 2.368 178.474 176.094 0.020 0.000 1.055 160 V CA 1.871 64.179 62.300 0.012 0.000 1.038 160 V CB -0.431 31.399 31.823 0.012 0.000 0.651 160 V HN 0.373 nan 8.190 nan 0.000 0.450 161 I N -0.579 120.001 120.570 0.017 0.000 2.226 161 I HA -0.247 3.941 4.170 0.031 0.000 0.245 161 I C 2.737 178.872 176.117 0.031 0.000 1.100 161 I CA 1.561 62.876 61.300 0.025 0.000 1.374 161 I CB -0.457 37.551 38.000 0.013 0.000 1.057 161 I HN 0.274 nan 8.210 nan 0.000 0.413 162 R N 0.539 121.045 120.500 0.010 0.000 2.075 162 R HA -0.113 4.246 4.340 0.031 0.000 0.232 162 R C 2.004 178.318 176.300 0.023 0.000 1.126 162 R CA 1.227 57.328 56.100 0.002 0.000 0.963 162 R CB -0.536 29.748 30.300 -0.026 0.000 0.858 162 R HN 0.397 nan 8.270 nan 0.000 0.435 163 N N 0.829 119.542 118.700 0.022 0.000 2.223 163 N HA -0.115 4.643 4.740 0.031 0.000 0.185 163 N C 1.557 177.096 175.510 0.047 0.000 1.016 163 N CA 1.022 54.089 53.050 0.029 0.000 0.863 163 N CB -0.037 38.463 38.487 0.021 0.000 0.983 163 N HN 0.075 nan 8.380 nan 0.000 0.429 164 K N 0.980 121.414 120.400 0.058 0.000 2.025 164 K HA 0.060 4.398 4.320 0.031 0.000 0.207 164 K C 2.158 178.824 176.600 0.111 0.000 1.049 164 K CA 0.498 56.830 56.287 0.074 0.000 0.933 164 K CB -0.507 32.041 32.500 0.080 0.000 0.714 164 K HN 0.249 nan 8.250 nan 0.000 0.438 165 I N 0.535 121.193 120.570 0.146 0.000 2.226 165 I HA -0.282 3.907 4.170 0.031 0.000 0.245 165 I C 2.461 178.679 176.117 0.169 0.000 1.100 165 I CA 1.114 62.554 61.300 0.234 0.000 1.374 165 I CB -0.202 37.978 38.000 0.300 0.000 1.057 165 I HN 0.119 nan 8.210 nan 0.000 0.413 166 R N 0.608 121.171 120.500 0.106 0.000 2.119 166 R HA -0.219 4.140 4.340 0.031 0.000 0.246 166 R C 2.356 178.701 176.300 0.075 0.000 1.146 166 R CA 1.832 57.980 56.100 0.079 0.000 0.962 166 R CB -0.471 29.858 30.300 0.048 0.000 0.863 166 R HN 0.431 nan 8.270 nan 0.000 0.442 167 A N 0.353 123.215 122.820 0.070 0.000 1.968 167 A HA -0.071 4.268 4.320 0.031 0.000 0.217 167 A C 2.082 179.702 177.584 0.060 0.000 1.169 167 A CA 0.936 53.010 52.037 0.061 0.000 0.638 167 A CB -0.337 18.695 19.000 0.053 0.000 0.812 167 A HN 0.200 nan 8.150 nan 0.000 0.446 168 I N -0.058 120.547 120.570 0.059 0.000 2.127 168 I HA -0.255 3.934 4.170 0.031 0.000 0.241 168 I C 2.726 178.857 176.117 0.023 0.000 1.075 168 I CA 1.359 62.670 61.300 0.019 0.000 1.334 168 I CB -0.600 37.389 38.000 -0.018 0.000 1.040 168 I HN 0.387 nan 8.210 nan 0.000 0.405 169 G N 0.325 109.164 108.800 0.066 0.000 2.440 169 G HA2 -0.283 3.695 3.960 0.031 0.000 0.218 169 G HA3 -0.283 3.695 3.960 0.031 0.000 0.218 169 G C 1.726 176.670 174.900 0.074 0.000 1.154 169 G CA 0.861 46.011 45.100 0.084 0.000 0.767 169 G HN 0.275 nan 8.290 nan 0.000 0.552 170 K N -0.782 119.662 120.400 0.073 0.000 2.002 170 K HA -0.025 4.313 4.320 0.031 0.000 0.209 170 K C 2.703 179.357 176.600 0.089 0.000 1.048 170 K CA 1.337 57.665 56.287 0.068 0.000 0.930 170 K CB -0.172 32.365 32.500 0.061 0.000 0.714 170 K HN 0.100 nan 8.250 nan 0.000 0.438 171 M N 0.325 119.993 119.600 0.114 0.000 2.149 171 M HA -0.137 4.361 4.480 0.031 0.000 0.261 171 M C 2.283 178.746 176.300 0.271 0.000 1.064 171 M CA 1.625 57.054 55.300 0.214 0.000 1.102 171 M CB -1.222 31.469 32.600 0.151 0.000 1.369 171 M HN 0.238 nan 8.290 nan 0.000 0.408 172 A N -0.112 122.790 122.820 0.136 0.000 1.883 172 A HA -0.237 4.101 4.320 0.031 0.000 0.217 172 A C 2.386 180.037 177.584 0.112 0.000 1.186 172 A CA 2.255 54.355 52.037 0.104 0.000 0.624 172 A CB -0.725 18.293 19.000 0.030 0.000 0.822 172 A HN 0.481 nan 8.150 nan 0.000 0.444 173 R N -0.513 120.034 120.500 0.078 0.000 2.066 173 R HA -0.084 4.275 4.340 0.031 0.000 0.232 173 R C 1.871 178.175 176.300 0.006 0.000 1.131 173 R CA 1.813 57.937 56.100 0.039 0.000 0.955 173 R CB -0.473 29.846 30.300 0.033 0.000 0.851 173 R HN 0.281 nan 8.270 nan 0.000 0.432 174 V N 0.204 120.113 119.914 -0.008 0.000 2.594 174 V HA -0.155 3.983 4.120 0.031 0.000 0.253 174 V C 0.938 176.798 176.094 -0.389 0.000 1.069 174 V CA 1.374 63.548 62.300 -0.211 0.000 1.082 174 V CB -0.462 31.173 31.823 -0.313 0.000 0.680 174 V HN 0.222 nan 8.190 nan 0.000 0.469 175 F N -0.201 119.744 119.950 -0.009 0.000 2.925 175 F HA 0.547 5.094 4.527 0.033 0.000 0.302 175 F C 0.673 176.465 175.800 -0.013 0.000 1.189 175 F CA 0.150 58.143 58.000 -0.012 0.000 1.346 175 F CB 0.413 39.404 39.000 -0.015 0.000 0.954 175 F HN -0.022 nan 8.300 nan 0.000 0.506 176 S N 0.000 115.745 115.700 0.075 0.000 2.498 176 S HA 0.000 4.488 4.470 0.031 0.000 0.327 176 S CA 0.000 58.229 58.200 0.049 0.000 1.107 176 S CB 0.000 63.228 63.200 0.047 0.000 0.593 176 S HN 0.000 nan 8.310 nan 0.000 0.517