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 1nwi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKINGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.602 174.600 0.003 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.241 63.200 0.068 0.000 0.593 3 V N 4.910 124.801 119.914 -0.037 0.000 2.392 3 V HA -0.140 3.980 4.120 -0.000 0.000 0.249 3 V C 1.884 177.898 176.094 -0.133 0.000 1.059 3 V CA 2.122 64.345 62.300 -0.130 0.000 1.051 3 V CB -1.039 30.655 31.823 -0.216 0.000 0.658 3 V HN 0.912 nan 8.190 nan 0.000 0.455 4 Y N 0.780 121.045 120.300 -0.059 0.000 2.181 4 Y HA -0.209 4.340 4.550 -0.000 0.000 0.288 4 Y C 2.568 178.436 175.900 -0.053 0.000 1.146 4 Y CA 1.783 59.850 58.100 -0.054 0.000 1.164 4 Y CB -0.471 37.964 38.460 -0.041 0.000 0.982 4 Y HN 0.318 nan 8.280 nan 0.000 0.515 5 D N -0.572 119.897 120.400 0.115 0.000 2.144 5 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 5 D C 2.260 178.563 176.300 0.005 0.000 0.984 5 D CA 1.358 55.385 54.000 0.046 0.000 0.834 5 D CB -0.440 40.376 40.800 0.027 0.000 0.955 5 D HN 0.358 nan 8.370 nan 0.000 0.465 6 A N 1.305 124.111 122.820 -0.023 0.000 1.902 6 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 6 A C 2.319 179.860 177.584 -0.072 0.000 1.181 6 A CA 2.007 54.011 52.037 -0.056 0.000 0.623 6 A CB -0.625 18.324 19.000 -0.085 0.000 0.818 6 A HN 0.233 nan 8.150 nan 0.000 0.443 7 A N -0.416 122.356 122.820 -0.081 0.000 2.125 7 A HA 0.222 4.542 4.320 -0.000 0.000 0.219 7 A C 2.271 179.824 177.584 -0.052 0.000 1.156 7 A CA 1.682 53.664 52.037 -0.092 0.000 0.671 7 A CB -0.689 18.249 19.000 -0.104 0.000 0.794 7 A HN 0.998 nan 8.150 nan 0.000 0.459 8 A N -1.292 121.514 122.820 -0.024 0.000 2.014 8 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 8 A C 1.981 179.544 177.584 -0.034 0.000 1.163 8 A CA 1.136 53.162 52.037 -0.018 0.000 0.652 8 A CB -0.298 18.700 19.000 -0.003 0.000 0.808 8 A HN 0.446 nan 8.150 nan 0.000 0.449 9 Q N -0.326 119.448 119.800 -0.043 0.000 2.364 9 Q HA -0.035 4.305 4.340 -0.000 0.000 0.209 9 Q C 0.083 176.046 176.000 -0.062 0.000 0.977 9 Q CA 0.527 56.301 55.803 -0.048 0.000 0.885 9 Q CB -0.250 28.458 28.738 -0.050 0.000 0.941 9 Q HN 0.410 nan 8.270 nan 0.000 0.464 10 L N 3.109 124.287 121.223 -0.075 0.000 2.382 10 L HA 0.072 4.412 4.340 -0.000 0.000 0.259 10 L C 0.866 177.693 176.870 -0.072 0.000 1.291 10 L CA 0.402 55.187 54.840 -0.092 0.000 1.176 10 L CB -1.603 40.386 42.059 -0.115 0.000 1.373 10 L HN 0.086 nan 8.230 nan 0.000 0.426 11 T N -2.211 112.306 114.554 -0.062 0.000 2.732 11 T HA 0.395 4.745 4.350 -0.000 0.000 0.287 11 T C 1.613 176.282 174.700 -0.051 0.000 0.993 11 T CA 0.004 62.075 62.100 -0.049 0.000 0.966 11 T CB 1.345 70.188 68.868 -0.041 0.000 1.047 11 T HN 0.380 nan 8.240 nan 0.000 0.527 12 A N 1.050 123.847 122.820 -0.039 0.000 1.892 12 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 12 A C 1.964 179.526 177.584 -0.037 0.000 1.188 12 A CA 2.360 54.377 52.037 -0.034 0.000 0.631 12 A CB -1.556 17.430 19.000 -0.023 0.000 0.822 12 A HN 1.066 nan 8.150 nan 0.000 0.447 13 D N -0.796 119.581 120.400 -0.039 0.000 2.144 13 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 13 D C 1.467 177.728 176.300 -0.064 0.000 0.984 13 D CA 1.374 55.347 54.000 -0.045 0.000 0.834 13 D CB -0.427 40.345 40.800 -0.046 0.000 0.955 13 D HN 0.185 nan 8.370 nan 0.000 0.465 14 V N 0.473 120.341 119.914 -0.076 0.000 2.358 14 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 14 V C 2.358 178.378 176.094 -0.122 0.000 1.047 14 V CA 1.777 64.015 62.300 -0.104 0.000 1.035 14 V CB -0.517 31.242 31.823 -0.106 0.000 0.658 14 V HN 0.231 nan 8.190 nan 0.000 0.452 15 K N 0.075 120.412 120.400 -0.104 0.000 2.211 15 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 15 K C 2.182 178.741 176.600 -0.069 0.000 1.050 15 K CA 1.119 57.340 56.287 -0.110 0.000 0.945 15 K CB -0.130 32.319 32.500 -0.084 0.000 0.732 15 K HN 0.216 nan 8.250 nan 0.000 0.451 16 K N 1.770 122.150 120.400 -0.035 0.000 2.025 16 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 16 K C 1.447 178.085 176.600 0.064 0.000 1.049 16 K CA 1.703 57.999 56.287 0.015 0.000 0.933 16 K CB -0.160 32.350 32.500 0.017 0.000 0.714 16 K HN 0.006 nan 8.250 nan 0.000 0.438 17 D N 0.276 120.701 120.400 0.041 0.000 2.178 17 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 17 D C 1.918 178.337 176.300 0.199 0.000 0.980 17 D CA 0.897 54.996 54.000 0.165 0.000 0.842 17 D CB 0.008 40.755 40.800 -0.089 0.000 0.948 17 D HN 0.219 nan 8.370 nan 0.000 0.472 18 L N 0.431 121.623 121.223 -0.052 0.000 2.027 18 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 18 L C 2.648 179.516 176.870 -0.004 0.000 1.074 18 L CA 1.115 55.803 54.840 -0.254 0.000 0.745 18 L CB -0.201 41.557 42.059 -0.501 0.000 0.898 18 L HN -0.072 nan 8.230 nan 0.000 0.433 19 R N -0.176 120.345 120.500 0.034 0.000 2.066 19 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 19 R C 1.941 178.351 176.300 0.183 0.000 1.131 19 R CA 1.453 57.630 56.100 0.127 0.000 0.955 19 R CB -0.449 29.899 30.300 0.079 0.000 0.851 19 R HN 0.340 nan 8.270 nan 0.000 0.432 20 D N 0.505 121.011 120.400 0.178 0.000 2.104 20 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 20 D C 2.120 178.485 176.300 0.108 0.000 0.994 20 D CA 2.002 56.121 54.000 0.198 0.000 0.830 20 D CB -0.290 40.694 40.800 0.306 0.000 0.959 20 D HN 0.227 nan 8.370 nan 0.000 0.452 21 S N -0.315 115.380 115.700 -0.009 0.000 2.383 21 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 21 S C 2.058 176.550 174.600 -0.180 0.000 1.026 21 S CA 0.470 58.313 58.200 -0.595 0.000 0.981 21 S CB -0.987 61.941 63.200 -0.453 0.000 0.818 21 S HN 0.520 nan 8.310 nan 0.000 0.472 22 W N 2.702 124.008 121.300 0.010 0.000 2.402 22 W HA -0.013 4.647 4.660 0.000 0.000 0.286 22 W C 1.577 178.089 176.519 -0.012 0.000 1.221 22 W CA 1.084 58.474 57.345 0.076 0.000 1.257 22 W CB -0.108 29.445 29.460 0.156 0.000 1.120 22 W HN 0.350 nan 8.180 nan 0.000 0.551 23 K N -0.062 120.311 120.400 -0.044 0.000 2.280 23 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 23 K C 1.675 178.152 176.600 -0.204 0.000 1.047 23 K CA 1.305 57.519 56.287 -0.122 0.000 0.942 23 K CB -0.079 32.427 32.500 0.009 0.000 0.739 23 K HN 0.112 nan 8.250 nan 0.000 0.457 24 V N 1.389 121.184 119.914 -0.198 0.000 2.484 24 V HA -0.110 4.010 4.120 -0.000 0.000 0.236 24 V C 2.076 177.997 176.094 -0.287 0.000 1.062 24 V CA 1.040 63.245 62.300 -0.159 0.000 1.081 24 V CB -0.245 31.599 31.823 0.035 0.000 0.751 24 V HN 0.290 nan 8.190 nan 0.000 0.484 25 I N -0.057 120.293 120.570 -0.367 0.000 2.614 25 I HA 0.019 4.189 4.170 -0.000 0.000 0.258 25 I C 1.963 177.670 176.117 -0.683 0.000 1.189 25 I CA 1.881 62.934 61.300 -0.413 0.000 1.462 25 I CB -0.786 36.998 38.000 -0.360 0.000 1.092 25 I HN 0.271 nan 8.210 nan 0.000 0.442 26 G N 1.023 109.125 108.800 -1.163 0.000 2.985 26 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 26 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 26 G C 1.593 175.992 174.900 -0.835 0.000 1.165 26 G CA 0.561 44.637 45.100 -1.706 0.000 0.776 26 G HN 0.573 nan 8.290 nan 0.000 0.541 27 S N -0.784 114.591 115.700 -0.542 0.000 2.496 27 S HA 0.035 4.505 4.470 -0.000 0.000 0.224 27 S C 0.633 175.092 174.600 -0.234 0.000 0.996 27 S CA 0.599 58.612 58.200 -0.312 0.000 0.927 27 S CB 0.325 63.395 63.200 -0.217 0.000 0.774 27 S HN 0.132 nan 8.310 nan 0.000 0.524 28 D N 0.736 120.980 120.400 -0.260 0.000 2.443 28 D HA 0.357 4.997 4.640 -0.000 0.000 0.281 28 D C 0.623 176.805 176.300 -0.197 0.000 1.210 28 D CA -0.400 53.492 54.000 -0.180 0.000 0.875 28 D CB 0.618 41.334 40.800 -0.140 0.000 1.125 28 D HN 0.092 nan 8.370 nan 0.000 0.503 29 K N 0.866 121.143 120.400 -0.205 0.000 2.057 29 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 29 K C 1.757 178.294 176.600 -0.106 0.000 1.049 29 K CA 0.886 57.059 56.287 -0.191 0.000 0.931 29 K CB 0.315 32.675 32.500 -0.233 0.000 0.714 29 K HN 0.180 nan 8.250 nan 0.000 0.440 30 K N 0.624 120.986 120.400 -0.064 0.000 2.026 30 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 30 K C 2.207 178.780 176.600 -0.045 0.000 1.048 30 K CA 1.642 57.910 56.287 -0.031 0.000 0.929 30 K CB -0.289 32.205 32.500 -0.009 0.000 0.713 30 K HN 0.218 nan 8.250 nan 0.000 0.439 31 G N 0.975 109.738 108.800 -0.061 0.000 2.453 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 31 G C 1.300 176.154 174.900 -0.077 0.000 1.201 31 G CA 0.806 45.868 45.100 -0.062 0.000 0.784 31 G HN 0.304 nan 8.290 nan 0.000 0.545 32 N N 1.217 119.853 118.700 -0.107 0.000 2.270 32 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 32 N C 2.342 177.782 175.510 -0.115 0.000 1.016 32 N CA 1.138 54.114 53.050 -0.124 0.000 0.870 32 N CB -0.623 37.761 38.487 -0.172 0.000 0.979 32 N HN 0.322 nan 8.380 nan 0.000 0.431 33 G N 1.003 109.741 108.800 -0.103 0.000 2.418 33 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.217 33 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.217 33 G C 1.664 176.517 174.900 -0.079 0.000 1.158 33 G CA 0.633 45.680 45.100 -0.088 0.000 0.771 33 G HN 0.195 nan 8.290 nan 0.000 0.545 34 V N 1.286 121.166 119.914 -0.056 0.000 2.548 34 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 34 V C 3.235 179.296 176.094 -0.055 0.000 1.055 34 V CA 1.665 63.944 62.300 -0.035 0.000 1.065 34 V CB -0.464 31.353 31.823 -0.010 0.000 0.681 34 V HN 0.470 nan 8.190 nan 0.000 0.462 35 A N -0.158 122.621 122.820 -0.070 0.000 1.902 35 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 35 A C 2.223 179.742 177.584 -0.109 0.000 1.181 35 A CA 1.598 53.589 52.037 -0.076 0.000 0.623 35 A CB -0.458 18.495 19.000 -0.079 0.000 0.818 35 A HN 0.477 nan 8.150 nan 0.000 0.443 36 L N -1.095 120.048 121.223 -0.133 0.000 1.994 36 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 36 L C 2.898 179.626 176.870 -0.238 0.000 1.071 36 L CA 1.366 56.103 54.840 -0.171 0.000 0.745 36 L CB -0.447 41.512 42.059 -0.167 0.000 0.892 36 L HN 0.342 nan 8.230 nan 0.000 0.431 37 M N -0.468 118.977 119.600 -0.258 0.000 2.086 37 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 37 M C 2.608 178.579 176.300 -0.548 0.000 1.067 37 M CA 2.455 57.467 55.300 -0.481 0.000 1.116 37 M CB -1.716 30.712 32.600 -0.286 0.000 1.348 37 M HN 0.458 nan 8.290 nan 0.000 0.407 38 T N -2.315 112.137 114.554 -0.170 0.000 2.720 38 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 38 T C 1.790 176.462 174.700 -0.047 0.000 1.037 38 T CA 2.142 64.246 62.100 0.006 0.000 1.144 38 T CB -1.060 67.828 68.868 0.032 0.000 0.864 38 T HN 0.310 nan 8.240 nan 0.000 0.444 39 T N 2.263 116.753 114.554 -0.107 0.000 2.788 39 T HA 0.041 4.391 4.350 -0.000 0.000 0.268 39 T C 1.790 176.421 174.700 -0.115 0.000 1.044 39 T CA 1.167 63.215 62.100 -0.086 0.000 1.139 39 T CB -0.523 68.290 68.868 -0.092 0.000 0.867 39 T HN 0.263 nan 8.240 nan 0.000 0.454 40 L N 0.638 121.711 121.223 -0.250 0.000 2.017 40 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 40 L C 1.803 178.579 176.870 -0.156 0.000 1.073 40 L CA 1.814 56.487 54.840 -0.278 0.000 0.745 40 L CB -0.840 40.923 42.059 -0.494 0.000 0.894 40 L HN 0.137 nan 8.230 nan 0.000 0.432 41 F N -0.081 119.854 119.950 -0.026 0.000 2.325 41 F HA 0.039 4.566 4.527 -0.000 0.000 0.299 41 F C 2.497 178.299 175.800 0.003 0.000 1.090 41 F CA 0.720 58.717 58.000 -0.006 0.000 1.392 41 F CB -1.564 37.418 39.000 -0.030 0.000 1.053 41 F HN 0.199 nan 8.300 nan 0.000 0.521 42 A N -0.105 122.806 122.820 0.151 0.000 1.897 42 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 42 A C 1.871 179.493 177.584 0.063 0.000 1.181 42 A CA 1.818 53.909 52.037 0.090 0.000 0.620 42 A CB -0.559 18.472 19.000 0.052 0.000 0.821 42 A HN 0.242 nan 8.150 nan 0.000 0.443 43 D N -0.557 119.870 120.400 0.044 0.000 2.327 43 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 43 D C -0.271 176.060 176.300 0.052 0.000 0.989 43 D CA 0.632 54.653 54.000 0.034 0.000 0.873 43 D CB -0.178 40.629 40.800 0.011 0.000 0.955 43 D HN 0.431 nan 8.370 nan 0.000 0.515 44 N N 0.689 119.434 118.700 0.075 0.000 2.813 44 N HA 0.126 4.866 4.740 -0.000 0.000 0.282 44 N C 0.542 176.147 175.510 0.159 0.000 1.748 44 N CA -0.093 53.019 53.050 0.102 0.000 0.860 44 N CB 1.269 39.814 38.487 0.096 0.000 1.204 44 N HN -0.208 nan 8.380 nan 0.000 0.490 45 Q N 0.796 120.676 119.800 0.133 0.000 2.173 45 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 45 Q C 1.859 177.943 176.000 0.141 0.000 0.989 45 Q CA 1.499 57.383 55.803 0.135 0.000 0.872 45 Q CB -0.034 28.752 28.738 0.080 0.000 0.909 45 Q HN 0.602 nan 8.270 nan 0.000 0.420 46 E N 0.247 120.522 120.200 0.124 0.000 2.331 46 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 46 E C 1.395 178.097 176.600 0.169 0.000 1.008 46 E CA 1.732 58.197 56.400 0.109 0.000 0.843 46 E CB -0.489 29.267 29.700 0.093 0.000 0.761 46 E HN 0.531 nan 8.360 nan 0.000 0.507 47 T N -1.509 113.223 114.554 0.296 0.000 3.113 47 T HA 0.157 4.507 4.350 -0.000 0.000 0.256 47 T C 2.056 177.116 174.700 0.600 0.000 1.131 47 T CA 0.144 62.548 62.100 0.506 0.000 1.074 47 T CB -0.431 68.751 68.868 0.523 0.000 0.944 47 T HN 0.147 nan 8.240 nan 0.000 0.516 48 I N 1.716 122.517 120.570 0.384 0.000 2.361 48 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 48 I C 2.905 179.112 176.117 0.150 0.000 1.133 48 I CA 1.212 62.630 61.300 0.196 0.000 1.413 48 I CB -0.717 37.256 38.000 -0.045 0.000 1.073 48 I HN 0.442 nan 8.210 nan 0.000 0.424 49 G N 0.003 108.834 108.800 0.052 0.000 2.448 49 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 49 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 49 G C 1.381 176.219 174.900 -0.102 0.000 1.127 49 G CA 0.483 45.537 45.100 -0.076 0.000 0.766 49 G HN 0.306 nan 8.290 nan 0.000 0.552 50 Y N -0.453 119.840 120.300 -0.012 0.000 2.373 50 Y HA 0.165 4.715 4.550 -0.001 0.000 0.293 50 Y C 1.072 176.712 175.900 -0.434 0.000 1.129 50 Y CA 0.271 58.216 58.100 -0.258 0.000 1.226 50 Y CB -0.040 38.165 38.460 -0.424 0.000 1.000 50 Y HN 0.190 nan 8.280 nan 0.000 0.549 51 F N 0.207 120.241 119.950 0.141 0.000 2.963 51 F HA 0.234 4.761 4.527 0.001 0.000 0.321 51 F C 1.499 177.274 175.800 -0.042 0.000 1.234 51 F CA -0.729 57.292 58.000 0.035 0.000 1.296 51 F CB -0.217 38.824 39.000 0.068 0.000 0.981 51 F HN -0.040 nan 8.300 nan 0.000 0.507 52 K N 0.355 120.795 120.400 0.067 0.000 2.211 52 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 52 K C 2.075 178.685 176.600 0.017 0.000 1.050 52 K CA 0.974 57.271 56.287 0.017 0.000 0.945 52 K CB -0.093 32.398 32.500 -0.015 0.000 0.732 52 K HN 0.281 nan 8.250 nan 0.000 0.451 53 R N 1.317 121.833 120.500 0.027 0.000 2.120 53 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 53 R C 1.887 178.208 176.300 0.036 0.000 1.123 53 R CA 1.101 57.214 56.100 0.023 0.000 0.975 53 R CB -0.253 30.058 30.300 0.019 0.000 0.866 53 R HN 0.315 nan 8.270 nan 0.000 0.446 54 L N 0.283 121.542 121.223 0.060 0.000 2.622 54 L HA 0.057 4.397 4.340 -0.000 0.000 0.233 54 L C 1.432 178.311 176.870 0.016 0.000 1.156 54 L CA 0.506 55.377 54.840 0.053 0.000 0.866 54 L CB -0.618 41.487 42.059 0.076 0.000 0.980 54 L HN 0.549 nan 8.230 nan 0.000 0.448 55 G N 0.794 109.594 108.800 0.001 0.000 2.509 55 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.259 55 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.259 55 G C 0.086 174.958 174.900 -0.047 0.000 1.169 55 G CA 0.051 45.141 45.100 -0.017 0.000 0.953 55 G HN 0.318 nan 8.290 nan 0.000 0.563 56 N N 1.624 120.298 118.700 -0.044 0.000 2.555 56 N HA 0.294 5.034 4.740 -0.000 0.000 0.244 56 N C 1.744 177.206 175.510 -0.080 0.000 1.114 56 N CA 0.599 53.611 53.050 -0.064 0.000 0.963 56 N CB 0.764 39.227 38.487 -0.040 0.000 1.276 56 N HN 1.276 nan 8.380 nan 0.000 0.510 57 V N 1.326 121.146 119.914 -0.157 0.000 3.383 57 V HA -0.075 4.045 4.120 -0.000 0.000 0.272 57 V C 1.743 177.775 176.094 -0.102 0.000 1.181 57 V CA 1.465 63.652 62.300 -0.187 0.000 1.171 57 V CB -1.055 30.430 31.823 -0.563 0.000 0.800 57 V HN 0.596 nan 8.190 nan 0.000 0.515 58 S N -0.758 114.893 115.700 -0.082 0.000 2.562 58 S HA -0.035 4.435 4.470 -0.000 0.000 0.221 58 S C 1.739 176.334 174.600 -0.007 0.000 0.975 58 S CA 0.335 58.516 58.200 -0.032 0.000 0.918 58 S CB -0.285 62.894 63.200 -0.034 0.000 0.772 58 S HN 0.601 nan 8.310 nan 0.000 0.531 59 Q N 1.162 120.956 119.800 -0.010 0.000 2.378 59 Q HA 0.207 4.547 4.340 -0.000 0.000 0.205 59 Q C 1.745 177.753 176.000 0.014 0.000 0.954 59 Q CA 0.740 56.544 55.803 0.001 0.000 0.901 59 Q CB -0.849 27.888 28.738 -0.001 0.000 0.981 59 Q HN 0.704 nan 8.270 nan 0.000 0.483 60 G N 1.428 110.243 108.800 0.026 0.000 2.583 60 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.292 60 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.292 60 G C 0.845 175.765 174.900 0.033 0.000 1.203 60 G CA 0.690 45.813 45.100 0.038 0.000 0.987 60 G HN 0.347 nan 8.290 nan 0.000 0.554 61 M N 1.190 120.804 119.600 0.023 0.000 2.144 61 M HA 0.073 4.553 4.480 -0.000 0.000 0.260 61 M C 2.839 179.152 176.300 0.020 0.000 1.067 61 M CA 3.051 58.363 55.300 0.020 0.000 1.095 61 M CB -0.922 31.684 32.600 0.010 0.000 1.365 61 M HN 1.362 nan 8.290 nan 0.000 0.406 62 A N -0.212 122.618 122.820 0.016 0.000 1.978 62 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 62 A C 1.370 178.965 177.584 0.018 0.000 1.170 62 A CA 1.336 53.382 52.037 0.014 0.000 0.636 62 A CB -1.034 17.971 19.000 0.009 0.000 0.810 62 A HN 0.618 nan 8.150 nan 0.000 0.448 63 N N 1.009 119.722 118.700 0.022 0.000 2.406 63 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 63 N C -0.185 175.347 175.510 0.037 0.000 1.203 63 N CA 0.104 53.169 53.050 0.025 0.000 0.945 63 N CB 0.331 38.833 38.487 0.025 0.000 1.165 63 N HN 0.256 nan 8.380 nan 0.000 0.485 64 D N 3.671 124.092 120.400 0.034 0.000 2.123 64 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 64 D C 1.210 177.544 176.300 0.058 0.000 0.992 64 D CA 1.382 55.406 54.000 0.041 0.000 0.833 64 D CB 0.394 41.214 40.800 0.033 0.000 0.954 64 D HN 0.612 nan 8.370 nan 0.000 0.455 65 K N 0.141 120.577 120.400 0.059 0.000 2.057 65 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 65 K C 2.130 178.800 176.600 0.117 0.000 1.049 65 K CA 0.432 56.767 56.287 0.080 0.000 0.931 65 K CB -0.175 32.363 32.500 0.064 0.000 0.714 65 K HN 0.037 nan 8.250 nan 0.000 0.440 66 L N 1.458 122.742 121.223 0.102 0.000 2.056 66 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 66 L C 2.342 179.297 176.870 0.142 0.000 1.078 66 L CA 1.562 56.483 54.840 0.136 0.000 0.749 66 L CB -0.367 41.754 42.059 0.103 0.000 0.901 66 L HN 0.011 nan 8.230 nan 0.000 0.433 67 R N -0.751 119.807 120.500 0.096 0.000 2.081 67 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 67 R C 2.175 178.527 176.300 0.088 0.000 1.131 67 R CA 1.353 57.498 56.100 0.075 0.000 0.960 67 R CB -0.734 29.598 30.300 0.053 0.000 0.856 67 R HN 0.534 nan 8.270 nan 0.000 0.436 68 G N -0.719 108.144 108.800 0.104 0.000 2.418 68 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 68 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 68 G C 1.247 176.232 174.900 0.142 0.000 1.158 68 G CA 1.251 46.417 45.100 0.109 0.000 0.771 68 G HN 0.499 nan 8.290 nan 0.000 0.545 69 H N 0.830 119.956 119.070 0.093 0.000 2.357 69 H HA 0.048 4.604 4.556 -0.000 0.000 0.301 69 H C 2.693 178.085 175.328 0.107 0.000 1.082 69 H CA 1.841 57.960 56.048 0.117 0.000 1.342 69 H CB -0.067 29.779 29.762 0.141 0.000 1.389 69 H HN 0.263 nan 8.280 nan 0.000 0.511 70 S N -0.111 115.581 115.700 -0.014 0.000 2.382 70 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 70 S C 2.241 176.806 174.600 -0.058 0.000 1.027 70 S CA 1.366 59.517 58.200 -0.080 0.000 0.991 70 S CB -0.168 63.030 63.200 -0.003 0.000 0.823 70 S HN 0.415 nan 8.310 nan 0.000 0.469 71 I N 1.216 121.795 120.570 0.016 0.000 2.286 71 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 71 I C 2.409 178.631 176.117 0.174 0.000 1.104 71 I CA 1.077 62.426 61.300 0.082 0.000 1.397 71 I CB -0.719 37.358 38.000 0.129 0.000 1.072 71 I HN 0.257 nan 8.210 nan 0.000 0.417 72 T N 1.514 116.145 114.554 0.127 0.000 2.788 72 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 72 T C 1.976 176.748 174.700 0.120 0.000 1.044 72 T CA 1.124 63.323 62.100 0.165 0.000 1.139 72 T CB -0.335 68.591 68.868 0.098 0.000 0.867 72 T HN 0.321 nan 8.240 nan 0.000 0.454 73 L N 0.558 121.756 121.223 -0.042 0.000 2.042 73 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 73 L C 2.268 179.144 176.870 0.010 0.000 1.076 73 L CA 1.436 56.252 54.840 -0.041 0.000 0.749 73 L CB -0.353 41.594 42.059 -0.187 0.000 0.893 73 L HN 0.184 nan 8.230 nan 0.000 0.432 74 M N -1.182 118.418 119.600 -0.000 0.000 2.279 74 M HA -0.218 4.261 4.480 -0.000 0.000 0.264 74 M C 2.013 178.282 176.300 -0.052 0.000 1.062 74 M CA 1.592 56.899 55.300 0.013 0.000 1.099 74 M CB -1.191 31.374 32.600 -0.057 0.000 1.394 74 M HN 0.324 nan 8.290 nan 0.000 0.426 75 Y N -0.119 120.205 120.300 0.040 0.000 2.544 75 Y HA 0.099 4.649 4.550 -0.000 0.000 0.286 75 Y C 2.384 178.201 175.900 -0.138 0.000 1.141 75 Y CA 0.800 58.901 58.100 0.002 0.000 1.299 75 Y CB -0.617 37.850 38.460 0.011 0.000 1.030 75 Y HN 0.239 nan 8.280 nan 0.000 0.543 76 A N -0.352 122.412 122.820 -0.093 0.000 1.930 76 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 76 A C 2.059 179.092 177.584 -0.917 0.000 1.176 76 A CA 0.958 52.753 52.037 -0.403 0.000 0.632 76 A CB -0.722 18.166 19.000 -0.187 0.000 0.819 76 A HN 0.428 nan 8.150 nan 0.000 0.445 77 L N -0.882 119.992 121.223 -0.582 0.000 2.109 77 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 77 L C 2.770 179.183 176.870 -0.762 0.000 1.086 77 L CA 1.477 55.946 54.840 -0.617 0.000 0.760 77 L CB -0.407 41.391 42.059 -0.436 0.000 0.910 77 L HN 0.465 nan 8.230 nan 0.000 0.437 78 Q N 0.763 120.245 119.800 -0.530 0.000 2.084 78 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 78 Q C 1.995 177.842 176.000 -0.254 0.000 0.978 78 Q CA 1.881 57.508 55.803 -0.294 0.000 0.844 78 Q CB -0.256 28.532 28.738 0.084 0.000 0.898 78 Q HN 0.343 nan 8.270 nan 0.000 0.426 79 N N -0.595 117.932 118.700 -0.287 0.000 2.058 79 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 79 N C 1.367 176.777 175.510 -0.167 0.000 1.037 79 N CA 1.546 54.464 53.050 -0.220 0.000 0.848 79 N CB -0.365 37.953 38.487 -0.282 0.000 1.021 79 N HN 0.250 nan 8.380 nan 0.000 0.422 80 F N 1.465 121.276 119.950 -0.232 0.000 2.095 80 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 80 F C 2.385 178.015 175.800 -0.283 0.000 1.104 80 F CA 0.381 58.222 58.000 -0.265 0.000 1.232 80 F CB -0.979 37.830 39.000 -0.318 0.000 0.987 80 F HN 0.039 nan 8.300 nan 0.000 0.475 81 I N 0.308 120.751 120.570 -0.212 0.000 2.208 81 I HA -0.268 3.901 4.170 -0.000 0.000 0.245 81 I C 1.860 177.894 176.117 -0.139 0.000 1.097 81 I CA 1.550 62.685 61.300 -0.275 0.000 1.363 81 I CB -1.278 36.417 38.000 -0.507 0.000 1.051 81 I HN 0.126 nan 8.210 nan 0.000 0.413 82 D N 0.373 120.715 120.400 -0.097 0.000 2.312 82 D HA -0.118 4.522 4.640 -0.000 0.000 0.211 82 D C 1.843 178.129 176.300 -0.022 0.000 0.964 82 D CA 0.704 54.684 54.000 -0.033 0.000 0.877 82 D CB 0.004 40.800 40.800 -0.006 0.000 0.924 82 D HN 0.412 nan 8.370 nan 0.000 0.515 83 Q N -0.169 119.616 119.800 -0.025 0.000 2.282 83 Q HA 0.187 4.527 4.340 -0.000 0.000 0.206 83 Q C 2.250 178.227 176.000 -0.038 0.000 0.878 83 Q CA -0.182 55.612 55.803 -0.016 0.000 0.944 83 Q CB 0.444 29.186 28.738 0.006 0.000 1.100 83 Q HN 0.349 nan 8.270 nan 0.000 0.509 84 L N 0.833 122.020 121.223 -0.060 0.000 2.043 84 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 84 L C 1.404 178.240 176.870 -0.056 0.000 1.075 84 L CA 1.396 56.188 54.840 -0.080 0.000 0.752 84 L CB -0.259 41.739 42.059 -0.102 0.000 0.891 84 L HN 0.154 nan 8.230 nan 0.000 0.432 85 D N -0.675 119.704 120.400 -0.036 0.000 2.312 85 D HA -0.077 4.563 4.640 -0.000 0.000 0.211 85 D C 0.765 177.059 176.300 -0.011 0.000 0.964 85 D CA 0.698 54.684 54.000 -0.022 0.000 0.877 85 D CB -0.091 40.701 40.800 -0.013 0.000 0.924 85 D HN 0.179 nan 8.370 nan 0.000 0.515 86 N N 0.365 119.059 118.700 -0.010 0.000 2.696 86 N HA 0.132 4.872 4.740 -0.000 0.000 0.246 86 N C -2.126 173.388 175.510 0.006 0.000 1.057 86 N CA -1.876 51.178 53.050 0.006 0.000 0.867 86 N CB 1.960 40.453 38.487 0.011 0.000 1.141 86 N HN -0.265 nan 8.380 nan 0.000 0.517 87 P HA -0.135 nan 4.420 nan 0.000 0.217 87 P C 0.668 177.990 177.300 0.037 0.000 1.151 87 P CA 1.153 64.270 63.100 0.029 0.000 0.849 87 P CB 0.490 32.258 31.700 0.113 0.000 0.787 88 D N -0.700 119.778 120.400 0.131 0.000 2.104 88 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 88 D C 1.502 177.818 176.300 0.027 0.000 0.994 88 D CA 1.207 55.300 54.000 0.153 0.000 0.830 88 D CB -0.646 40.241 40.800 0.145 0.000 0.959 88 D HN 0.218 nan 8.370 nan 0.000 0.452 89 D N 0.288 120.696 120.400 0.013 0.000 2.149 89 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 89 D C 2.240 178.524 176.300 -0.027 0.000 0.972 89 D CA 0.161 54.161 54.000 0.001 0.000 0.835 89 D CB -0.237 40.569 40.800 0.011 0.000 0.966 89 D HN 0.120 nan 8.370 nan 0.000 0.476 90 L N 0.877 122.064 121.223 -0.059 0.000 2.046 90 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 90 L C 2.217 178.982 176.870 -0.176 0.000 1.077 90 L CA 1.294 56.073 54.840 -0.100 0.000 0.747 90 L CB -0.433 41.544 42.059 -0.137 0.000 0.896 90 L HN -0.154 nan 8.230 nan 0.000 0.432 91 V N -0.305 119.453 119.914 -0.260 0.000 2.295 91 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 91 V C 2.857 178.826 176.094 -0.209 0.000 1.049 91 V CA 1.756 63.830 62.300 -0.376 0.000 1.024 91 V CB -1.014 30.326 31.823 -0.806 0.000 0.648 91 V HN 0.847 nan 8.190 nan 0.000 0.447 92 C N 0.681 119.912 119.300 -0.116 0.000 2.435 92 C HA -0.034 4.426 4.460 -0.000 0.000 0.279 92 C C 2.635 177.633 174.990 0.013 0.000 1.321 92 C CA 0.677 59.674 59.018 -0.035 0.000 1.752 92 C CB -1.580 26.161 27.740 0.002 0.000 1.959 92 C HN 0.498 nan 8.230 nan 0.000 0.500 93 V N 0.169 120.102 119.914 0.032 0.000 2.719 93 V HA 0.006 4.126 4.120 -0.000 0.000 0.252 93 V C 2.327 178.541 176.094 0.200 0.000 1.065 93 V CA 1.911 64.285 62.300 0.124 0.000 1.086 93 V CB -1.211 30.705 31.823 0.155 0.000 0.700 93 V HN 0.424 nan 8.190 nan 0.000 0.467 94 V N 0.886 120.826 119.914 0.043 0.000 2.379 94 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 94 V C 2.760 178.891 176.094 0.062 0.000 1.044 94 V CA 2.226 64.496 62.300 -0.050 0.000 1.036 94 V CB -0.614 31.009 31.823 -0.333 0.000 0.664 94 V HN 0.589 nan 8.190 nan 0.000 0.453 95 E N 0.328 120.531 120.200 0.005 0.000 2.106 95 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 95 E C 2.156 178.796 176.600 0.066 0.000 0.984 95 E CA 1.366 57.773 56.400 0.011 0.000 0.806 95 E CB -0.130 29.557 29.700 -0.022 0.000 0.750 95 E HN 0.478 nan 8.360 nan 0.000 0.458 96 K N 1.360 121.820 120.400 0.100 0.000 2.009 96 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 96 K C 1.864 178.559 176.600 0.159 0.000 1.049 96 K CA 1.377 57.731 56.287 0.112 0.000 0.929 96 K CB -0.641 31.933 32.500 0.123 0.000 0.714 96 K HN 0.094 nan 8.250 nan 0.000 0.440 97 F N 0.929 120.939 119.950 0.101 0.000 2.120 97 F HA -0.182 4.345 4.527 0.001 0.000 0.300 97 F C 1.906 177.799 175.800 0.155 0.000 1.095 97 F CA 2.002 60.099 58.000 0.162 0.000 1.249 97 F CB -0.696 38.458 39.000 0.255 0.000 0.995 97 F HN 0.143 nan 8.300 nan 0.000 0.480 98 A N -0.223 122.653 122.820 0.093 0.000 2.015 98 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 98 A C 2.276 179.832 177.584 -0.047 0.000 1.163 98 A CA 1.443 53.450 52.037 -0.050 0.000 0.646 98 A CB -1.341 17.647 19.000 -0.020 0.000 0.806 98 A HN 0.305 nan 8.150 nan 0.000 0.448 99 V N 1.276 121.177 119.914 -0.021 0.000 2.231 99 V HA -0.364 3.756 4.120 -0.000 0.000 0.250 99 V C 2.320 178.383 176.094 -0.053 0.000 1.058 99 V CA 2.414 64.699 62.300 -0.026 0.000 1.022 99 V CB -0.918 30.899 31.823 -0.009 0.000 0.640 99 V HN 0.601 nan 8.190 nan 0.000 0.445 100 N N -0.746 117.901 118.700 -0.088 0.000 2.244 100 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 100 N C 1.712 177.088 175.510 -0.224 0.000 1.016 100 N CA 1.434 54.390 53.050 -0.156 0.000 0.866 100 N CB -0.456 37.908 38.487 -0.205 0.000 0.980 100 N HN 0.656 nan 8.380 nan 0.000 0.430 101 H N 0.222 119.164 119.070 -0.213 0.000 2.495 101 H HA 0.175 4.731 4.556 0.000 0.000 0.287 101 H C 1.960 177.216 175.328 -0.120 0.000 1.033 101 H CA 0.613 56.555 56.048 -0.178 0.000 1.307 101 H CB 0.080 29.707 29.762 -0.225 0.000 1.401 101 H HN 0.189 nan 8.280 nan 0.000 0.555 102 I N 0.015 120.579 120.570 -0.009 0.000 2.406 102 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 102 I C 2.357 178.461 176.117 -0.022 0.000 1.122 102 I CA 1.465 62.756 61.300 -0.015 0.000 1.431 102 I CB -0.258 37.730 38.000 -0.020 0.000 1.087 102 I HN 0.397 nan 8.210 nan 0.000 0.424 103 T N -1.275 113.255 114.554 -0.040 0.000 2.915 103 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 103 T C 1.835 176.513 174.700 -0.036 0.000 1.071 103 T CA 0.883 62.961 62.100 -0.037 0.000 1.132 103 T CB -0.349 68.490 68.868 -0.048 0.000 0.878 103 T HN 0.275 nan 8.240 nan 0.000 0.479 104 R N 0.879 121.343 120.500 -0.060 0.000 2.310 104 R HA 0.189 4.529 4.340 -0.000 0.000 0.202 104 R C 0.152 176.463 176.300 0.017 0.000 0.933 104 R CA -0.127 55.944 56.100 -0.047 0.000 1.054 104 R CB 0.088 30.303 30.300 -0.141 0.000 0.985 104 R HN 0.163 nan 8.270 nan 0.000 0.489 105 K N -0.006 120.405 120.400 0.018 0.000 3.230 105 K HA -0.165 4.155 4.320 -0.000 0.000 0.285 105 K C -0.541 176.091 176.600 0.054 0.000 1.196 105 K CA 0.679 56.998 56.287 0.053 0.000 0.838 105 K CB -1.887 30.670 32.500 0.094 0.000 1.262 105 K HN 0.178 nan 8.250 nan 0.000 0.492 106 I N 2.126 122.696 120.570 0.000 0.000 2.308 106 I HA 0.033 4.203 4.170 -0.000 0.000 0.293 106 I C 1.502 177.649 176.117 0.049 0.000 1.078 106 I CA -0.181 61.112 61.300 -0.011 0.000 1.292 106 I CB 0.347 38.358 38.000 0.017 0.000 1.423 106 I HN 0.207 nan 8.210 nan 0.000 0.493 107 S N 4.959 120.700 115.700 0.068 0.000 2.624 107 S HA 0.425 4.894 4.470 -0.000 0.000 0.263 107 S C 1.365 176.019 174.600 0.089 0.000 1.287 107 S CA -0.080 58.160 58.200 0.066 0.000 0.990 107 S CB 1.515 64.757 63.200 0.071 0.000 0.950 107 S HN 0.672 nan 8.310 nan 0.000 0.561 108 A N 1.318 124.173 122.820 0.059 0.000 1.978 108 A HA 0.132 4.452 4.320 -0.000 0.000 0.220 108 A C 2.321 179.980 177.584 0.124 0.000 1.170 108 A CA 1.775 53.854 52.037 0.071 0.000 0.636 108 A CB -1.593 17.423 19.000 0.027 0.000 0.810 108 A HN 1.292 nan 8.150 nan 0.000 0.448 109 A N -0.448 122.433 122.820 0.101 0.000 1.897 109 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 109 A C 1.964 179.619 177.584 0.118 0.000 1.181 109 A CA 1.345 53.441 52.037 0.099 0.000 0.620 109 A CB -0.396 18.650 19.000 0.077 0.000 0.821 109 A HN 0.514 nan 8.150 nan 0.000 0.443 110 E N -0.976 119.301 120.200 0.129 0.000 2.058 110 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 110 E C 1.811 178.491 176.600 0.134 0.000 0.997 110 E CA 1.299 57.775 56.400 0.127 0.000 0.801 110 E CB -0.412 29.356 29.700 0.112 0.000 0.746 110 E HN 0.660 nan 8.360 nan 0.000 0.450 111 F N 1.472 121.438 119.950 0.026 0.000 2.161 111 F HA -0.108 4.419 4.527 0.000 0.000 0.300 111 F C 2.263 178.089 175.800 0.043 0.000 1.089 111 F CA 1.697 59.718 58.000 0.036 0.000 1.282 111 F CB -0.411 38.606 39.000 0.028 0.000 1.010 111 F HN 0.003 nan 8.300 nan 0.000 0.485 112 G N -0.170 108.745 108.800 0.192 0.000 2.498 112 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 112 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 112 G C 1.626 176.536 174.900 0.016 0.000 1.119 112 G CA 0.539 45.703 45.100 0.107 0.000 0.766 112 G HN 0.344 nan 8.290 nan 0.000 0.552 113 K N -0.496 119.902 120.400 -0.004 0.000 2.360 113 K HA 0.010 4.330 4.320 -0.000 0.000 0.201 113 K C 1.990 178.548 176.600 -0.070 0.000 1.046 113 K CA 0.291 56.570 56.287 -0.015 0.000 0.945 113 K CB -0.052 32.457 32.500 0.016 0.000 0.750 113 K HN 0.341 nan 8.250 nan 0.000 0.464 114 I N 1.855 122.335 120.570 -0.151 0.000 2.830 114 I HA -0.183 3.987 4.170 -0.000 0.000 0.263 114 I C 1.105 177.153 176.117 -0.116 0.000 1.230 114 I CA 1.143 62.330 61.300 -0.188 0.000 1.480 114 I CB -0.267 37.526 38.000 -0.345 0.000 1.095 114 I HN 0.146 nan 8.210 nan 0.000 0.455 115 N N 0.063 118.728 118.700 -0.059 0.000 2.104 115 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 115 N C 1.947 177.443 175.510 -0.023 0.000 1.024 115 N CA 1.136 54.179 53.050 -0.012 0.000 0.853 115 N CB -0.440 38.063 38.487 0.027 0.000 1.008 115 N HN 0.508 nan 8.380 nan 0.000 0.424 116 G N 1.788 110.571 108.800 -0.027 0.000 2.480 116 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.216 116 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.216 116 G C -0.806 174.064 174.900 -0.050 0.000 1.200 116 G CA 0.698 45.783 45.100 -0.026 0.000 0.782 116 G HN 0.270 nan 8.290 nan 0.000 0.554 117 P HA -0.076 nan 4.420 nan 0.000 0.216 117 P C 1.946 179.172 177.300 -0.124 0.000 1.153 117 P CA 0.849 63.885 63.100 -0.105 0.000 0.858 117 P CB -0.076 31.539 31.700 -0.142 0.000 0.789 118 I N -0.611 119.875 120.570 -0.141 0.000 2.226 118 I HA -0.272 3.897 4.170 -0.000 0.000 0.245 118 I C 2.479 178.501 176.117 -0.159 0.000 1.100 118 I CA 1.519 62.697 61.300 -0.205 0.000 1.374 118 I CB -0.471 37.396 38.000 -0.222 0.000 1.057 118 I HN -0.032 nan 8.210 nan 0.000 0.413 119 K N 1.540 121.896 120.400 -0.073 0.000 2.032 119 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 119 K C 2.120 178.707 176.600 -0.021 0.000 1.048 119 K CA 1.611 57.887 56.287 -0.018 0.000 0.927 119 K CB 0.038 32.546 32.500 0.013 0.000 0.712 119 K HN 0.210 nan 8.250 nan 0.000 0.441 120 K N 0.094 120.471 120.400 -0.038 0.000 2.057 120 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 120 K C 2.034 178.606 176.600 -0.046 0.000 1.050 120 K CA 1.337 57.605 56.287 -0.032 0.000 0.935 120 K CB -0.041 32.437 32.500 -0.036 0.000 0.715 120 K HN -0.010 nan 8.250 nan 0.000 0.439 121 V N 2.054 121.917 119.914 -0.085 0.000 2.343 121 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 121 V C 2.242 178.286 176.094 -0.084 0.000 1.051 121 V CA 1.579 63.817 62.300 -0.103 0.000 1.036 121 V CB -0.434 31.293 31.823 -0.160 0.000 0.654 121 V HN 0.271 nan 8.190 nan 0.000 0.451 122 L N 0.030 121.198 121.223 -0.092 0.000 2.017 122 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 122 L C 2.739 179.671 176.870 0.102 0.000 1.073 122 L CA 1.627 56.456 54.840 -0.019 0.000 0.745 122 L CB -0.784 41.264 42.059 -0.018 0.000 0.894 122 L HN 0.363 nan 8.230 nan 0.000 0.432 123 A N 0.031 122.886 122.820 0.058 0.000 1.940 123 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 123 A C 2.465 180.065 177.584 0.026 0.000 1.176 123 A CA 1.940 54.009 52.037 0.053 0.000 0.631 123 A CB -0.727 18.292 19.000 0.032 0.000 0.814 123 A HN 0.544 nan 8.150 nan 0.000 0.446 124 S N -1.161 114.545 115.700 0.010 0.000 2.500 124 S HA -0.045 4.425 4.470 -0.000 0.000 0.239 124 S C 1.293 175.893 174.600 0.001 0.000 0.989 124 S CA 1.229 59.426 58.200 -0.006 0.000 0.951 124 S CB -0.054 63.133 63.200 -0.022 0.000 0.759 124 S HN 0.401 nan 8.310 nan 0.000 0.523 125 K N 1.099 121.525 120.400 0.044 0.000 2.387 125 K HA 0.273 4.593 4.320 -0.000 0.000 0.203 125 K C -0.115 176.453 176.600 -0.054 0.000 1.030 125 K CA -0.100 56.225 56.287 0.063 0.000 1.099 125 K CB -0.016 32.609 32.500 0.210 0.000 0.863 125 K HN 0.363 nan 8.250 nan 0.000 0.529 126 N N 0.282 118.940 118.700 -0.070 0.000 2.869 126 N HA -0.170 4.570 4.740 -0.000 0.000 0.249 126 N C -0.995 174.324 175.510 -0.318 0.000 1.104 126 N CA 0.567 53.507 53.050 -0.183 0.000 0.760 126 N CB -1.749 36.590 38.487 -0.245 0.000 1.108 126 N HN 0.106 nan 8.380 nan 0.000 0.555 127 F N 1.279 121.171 119.950 -0.097 0.000 2.361 127 F HA 0.533 5.060 4.527 0.000 0.000 0.364 127 F C 1.658 177.515 175.800 0.095 0.000 1.120 127 F CA -0.233 57.685 58.000 -0.136 0.000 1.102 127 F CB 1.194 39.983 39.000 -0.351 0.000 1.183 127 F HN -0.013 nan 8.300 nan 0.000 0.476 128 G N 2.035 111.047 108.800 0.354 0.000 2.535 128 G HA2 0.065 4.025 3.960 -0.000 0.000 0.282 128 G HA3 0.065 4.025 3.960 -0.000 0.000 0.282 128 G C 0.417 175.492 174.900 0.291 0.000 1.350 128 G CA -0.450 44.810 45.100 0.266 0.000 1.039 128 G HN 0.594 nan 8.290 nan 0.000 0.509 129 D N -0.795 119.709 120.400 0.172 0.000 2.191 129 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 129 D C 2.100 178.474 176.300 0.124 0.000 1.003 129 D CA 1.601 55.679 54.000 0.131 0.000 0.867 129 D CB 0.045 40.893 40.800 0.080 0.000 0.926 129 D HN 0.531 nan 8.370 nan 0.000 0.450 130 K N -0.569 119.885 120.400 0.090 0.000 2.063 130 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 130 K C 1.816 178.381 176.600 -0.059 0.000 1.048 130 K CA 1.224 57.487 56.287 -0.040 0.000 0.928 130 K CB -0.199 32.202 32.500 -0.164 0.000 0.713 130 K HN 0.234 nan 8.250 nan 0.000 0.442 131 Y N 0.097 120.507 120.300 0.183 0.000 2.220 131 Y HA -0.018 4.532 4.550 -0.000 0.000 0.291 131 Y C 2.404 178.480 175.900 0.294 0.000 1.129 131 Y CA 0.994 59.243 58.100 0.249 0.000 1.161 131 Y CB -0.466 38.195 38.460 0.334 0.000 0.997 131 Y HN 0.181 nan 8.280 nan 0.000 0.522 132 A N 0.644 123.685 122.820 0.369 0.000 1.908 132 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 132 A C 1.947 179.667 177.584 0.226 0.000 1.181 132 A CA 2.247 54.446 52.037 0.269 0.000 0.627 132 A CB -1.059 18.042 19.000 0.169 0.000 0.818 132 A HN 0.638 nan 8.150 nan 0.000 0.445 133 N N -0.044 118.747 118.700 0.151 0.000 2.166 133 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 133 N C 2.015 177.569 175.510 0.074 0.000 1.019 133 N CA 0.914 54.018 53.050 0.089 0.000 0.856 133 N CB -0.261 38.252 38.487 0.042 0.000 0.993 133 N HN 0.518 nan 8.380 nan 0.000 0.426 134 A N 0.828 123.688 122.820 0.067 0.000 1.883 134 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 134 A C 1.708 179.256 177.584 -0.060 0.000 1.186 134 A CA 1.207 53.225 52.037 -0.032 0.000 0.624 134 A CB -1.069 17.887 19.000 -0.073 0.000 0.822 134 A HN 0.434 nan 8.150 nan 0.000 0.444 135 W N -0.394 120.920 121.300 0.024 0.000 2.402 135 W HA 0.033 4.693 4.660 -0.000 0.000 0.286 135 W C 2.705 179.224 176.519 0.000 0.000 1.221 135 W CA 1.287 58.638 57.345 0.010 0.000 1.257 135 W CB -0.141 29.334 29.460 0.024 0.000 1.120 135 W HN 0.397 nan 8.180 nan 0.000 0.551 136 A N 0.289 123.236 122.820 0.211 0.000 1.972 136 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 136 A C 1.874 179.496 177.584 0.064 0.000 1.169 136 A CA 1.650 53.764 52.037 0.128 0.000 0.635 136 A CB -0.503 18.555 19.000 0.096 0.000 0.810 136 A HN 0.318 nan 8.150 nan 0.000 0.446 137 K N -1.077 119.333 120.400 0.018 0.000 2.167 137 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 137 K C 1.825 178.380 176.600 -0.075 0.000 1.052 137 K CA 0.957 57.223 56.287 -0.035 0.000 0.956 137 K CB -0.221 32.243 32.500 -0.061 0.000 0.735 137 K HN 0.395 nan 8.250 nan 0.000 0.451 138 L N 0.935 122.100 121.223 -0.097 0.000 2.056 138 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 138 L C 1.921 178.730 176.870 -0.102 0.000 1.078 138 L CA 1.437 56.181 54.840 -0.160 0.000 0.749 138 L CB -0.253 41.664 42.059 -0.236 0.000 0.901 138 L HN -0.143 nan 8.230 nan 0.000 0.433 139 V N 0.242 120.180 119.914 0.038 0.000 2.490 139 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 139 V C 2.795 178.922 176.094 0.056 0.000 1.061 139 V CA 1.443 63.821 62.300 0.129 0.000 1.064 139 V CB -1.371 30.576 31.823 0.207 0.000 0.670 139 V HN 0.600 nan 8.190 nan 0.000 0.461 140 A N -0.134 122.690 122.820 0.006 0.000 1.972 140 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 140 A C 2.375 179.908 177.584 -0.086 0.000 1.169 140 A CA 1.896 53.920 52.037 -0.021 0.000 0.635 140 A CB -0.555 18.432 19.000 -0.021 0.000 0.810 140 A HN 0.363 nan 8.150 nan 0.000 0.446 141 V N -0.349 119.478 119.914 -0.144 0.000 2.343 141 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 141 V C 2.534 178.475 176.094 -0.255 0.000 1.051 141 V CA 2.047 64.221 62.300 -0.211 0.000 1.036 141 V CB -0.823 30.826 31.823 -0.291 0.000 0.654 141 V HN 0.384 nan 8.190 nan 0.000 0.451 142 V N -0.494 119.238 119.914 -0.304 0.000 2.427 142 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 142 V C 2.418 178.319 176.094 -0.321 0.000 1.051 142 V CA 1.780 63.856 62.300 -0.373 0.000 1.048 142 V CB -0.754 30.774 31.823 -0.492 0.000 0.666 142 V HN 0.572 nan 8.190 nan 0.000 0.456 143 Q N 0.052 119.727 119.800 -0.209 0.000 2.170 143 Q HA -0.114 4.226 4.340 -0.000 0.000 0.203 143 Q C 2.307 178.244 176.000 -0.104 0.000 0.976 143 Q CA 1.530 57.256 55.803 -0.128 0.000 0.858 143 Q CB -0.361 28.371 28.738 -0.010 0.000 0.907 143 Q HN 0.672 nan 8.270 nan 0.000 0.433 144 A N 0.457 123.213 122.820 -0.108 0.000 2.172 144 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 144 A C 1.903 179.433 177.584 -0.090 0.000 1.154 144 A CA 1.246 53.232 52.037 -0.084 0.000 0.701 144 A CB -0.158 18.791 19.000 -0.085 0.000 0.789 144 A HN 0.334 nan 8.150 nan 0.000 0.465 145 A N -1.164 121.583 122.820 -0.123 0.000 2.390 145 A HA 0.585 4.905 4.320 -0.000 0.000 0.232 145 A C 0.719 178.245 177.584 -0.096 0.000 1.233 145 A CA -0.196 51.778 52.037 -0.106 0.000 0.907 145 A CB 0.006 18.933 19.000 -0.122 0.000 0.967 145 A HN 0.376 nan 8.150 nan 0.000 0.512 146 L N 0.000 121.159 121.223 -0.107 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 146 L CB 0.000 41.984 42.059 -0.125 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502