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 1y7o_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIPVVIEQTS XXERSYDIYS RLLKDRIIXL TGPVEDNXAN SVIAQLLFLD DATA SEQUENCE AQDSTKDIYL YVNTPGGSVS AGLAIVDTXN FIKADVQTIV XGXAASXGTV DATA SEQUENCE IASSGAKGKR FXLPNAEYXI HQPXXXXXXX XXXXXXXXAP EHLLKTRNTL DATA SEQUENCE EKILAENSGQ SXEKVHADAE RDNWXSAQET LEYGFIDEIX ANNS 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 I N 2.438 122.988 120.570 -0.033 0.000 2.297 2 I HA 0.480 4.649 4.170 -0.000 0.000 0.291 2 I C -1.825 174.239 176.117 -0.089 0.000 1.033 2 I CA -1.717 59.533 61.300 -0.083 0.000 1.253 2 I CB 0.202 38.167 38.000 -0.059 0.000 1.396 2 I HN 0.235 nan 8.210 nan 0.000 0.476 3 P HA 0.188 nan 4.420 nan 0.000 0.275 3 P C -0.382 176.874 177.300 -0.073 0.000 1.228 3 P CA -0.214 62.837 63.100 -0.082 0.000 0.786 3 P CB 1.695 33.342 31.700 -0.087 0.000 0.927 4 V N 0.616 120.507 119.914 -0.038 0.000 2.975 4 V HA 0.647 4.767 4.120 -0.000 0.000 0.318 4 V C -0.709 175.387 176.094 0.003 0.000 1.077 4 V CA -0.770 61.524 62.300 -0.011 0.000 1.000 4 V CB 2.029 33.850 31.823 -0.004 0.000 1.066 4 V HN 0.275 nan 8.190 nan 0.000 0.452 5 V N 4.783 124.723 119.914 0.043 0.000 2.483 5 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 5 V C -0.444 175.697 176.094 0.079 0.000 1.027 5 V CA -0.493 61.841 62.300 0.057 0.000 0.855 5 V CB 1.499 33.363 31.823 0.069 0.000 0.995 5 V HN 0.762 nan 8.190 nan 0.000 0.424 6 I N 4.869 125.464 120.570 0.042 0.000 2.325 6 I HA 0.415 4.585 4.170 -0.000 0.000 0.291 6 I C 0.501 176.647 176.117 0.049 0.000 1.019 6 I CA -0.161 61.156 61.300 0.029 0.000 1.302 6 I CB 0.846 38.849 38.000 0.005 0.000 1.401 6 I HN 0.642 nan 8.210 nan 0.000 0.485 7 E N 6.022 126.262 120.200 0.067 0.000 2.202 7 E HA 0.456 4.806 4.350 -0.000 0.000 0.272 7 E C -0.807 175.815 176.600 0.036 0.000 0.951 7 E CA -0.806 55.636 56.400 0.070 0.000 0.813 7 E CB 2.054 31.833 29.700 0.131 0.000 1.151 7 E HN 0.455 nan 8.360 nan 0.000 0.398 8 Q N 1.344 121.162 119.800 0.030 0.000 2.325 8 Q HA 0.274 4.614 4.340 -0.000 0.000 0.262 8 Q C 0.014 176.027 176.000 0.020 0.000 0.968 8 Q CA -0.226 55.587 55.803 0.017 0.000 0.877 8 Q CB 1.726 30.470 28.738 0.011 0.000 1.253 8 Q HN 0.737 nan 8.270 nan 0.000 0.448 9 T N -1.808 112.755 114.554 0.016 0.000 1.796 9 T HA 0.610 4.959 4.350 -0.000 0.000 0.177 9 T C -0.078 174.630 174.700 0.013 0.000 0.689 9 T CA 0.017 62.129 62.100 0.020 0.000 1.180 9 T CB 0.355 69.240 68.868 0.028 0.000 3.041 9 T HN 0.567 nan 8.240 nan 0.000 0.426 14 R N 1.464 121.917 120.500 -0.079 0.000 2.856 14 R HA 0.780 5.120 4.340 -0.000 0.000 0.258 14 R C -0.630 175.543 176.300 -0.212 0.000 1.066 14 R CA -1.109 54.882 56.100 -0.182 0.000 1.045 14 R CB 1.947 32.089 30.300 -0.264 0.000 1.178 14 R HN 0.224 nan 8.270 nan 0.000 0.499 15 S N 0.725 116.218 115.700 -0.344 0.000 2.750 15 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 15 S C -1.677 172.750 174.600 -0.288 0.000 1.165 15 S CA -0.727 57.338 58.200 -0.226 0.000 1.047 15 S CB 0.396 63.523 63.200 -0.122 0.000 1.056 15 S HN 0.546 nan 8.310 nan 0.000 0.481 16 Y N 2.711 123.006 120.300 -0.008 0.000 2.360 16 Y HA 0.355 4.905 4.550 -0.000 0.000 0.337 16 Y C 0.647 176.535 175.900 -0.021 0.000 1.039 16 Y CA -0.872 57.224 58.100 -0.007 0.000 1.109 16 Y CB 1.198 39.659 38.460 0.001 0.000 1.201 16 Y HN 0.801 nan 8.280 nan 0.000 0.458 17 D N 1.001 121.485 120.400 0.140 0.000 2.368 17 D HA -0.020 4.620 4.640 -0.000 0.000 0.240 17 D C 1.017 177.328 176.300 0.017 0.000 1.169 17 D CA -0.321 53.706 54.000 0.046 0.000 0.906 17 D CB 0.997 41.817 40.800 0.034 0.000 1.187 17 D HN 0.514 nan 8.370 nan 0.000 0.435 18 I N 0.966 121.460 120.570 -0.127 0.000 2.208 18 I HA -0.275 3.894 4.170 -0.000 0.000 0.245 18 I C 1.318 177.366 176.117 -0.115 0.000 1.097 18 I CA 1.548 62.743 61.300 -0.175 0.000 1.363 18 I CB -0.395 37.418 38.000 -0.311 0.000 1.051 18 I HN 0.508 nan 8.210 nan 0.000 0.413 19 Y N 0.508 120.812 120.300 0.005 0.000 2.181 19 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 19 Y C 2.846 178.748 175.900 0.005 0.000 1.146 19 Y CA 1.447 59.548 58.100 0.002 0.000 1.164 19 Y CB -1.452 37.016 38.460 0.013 0.000 0.982 19 Y HN 0.164 nan 8.280 nan 0.000 0.515 20 S N -0.311 115.490 115.700 0.168 0.000 2.402 20 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 20 S C 2.042 176.592 174.600 -0.084 0.000 1.021 20 S CA 1.137 59.402 58.200 0.108 0.000 0.974 20 S CB -0.222 63.110 63.200 0.220 0.000 0.800 20 S HN 0.244 nan 8.310 nan 0.000 0.484 21 R N 1.961 122.388 120.500 -0.122 0.000 2.081 21 R HA 0.106 4.445 4.340 -0.000 0.000 0.235 21 R C 1.940 178.127 176.300 -0.188 0.000 1.131 21 R CA 1.356 57.268 56.100 -0.314 0.000 0.960 21 R CB -1.031 29.184 30.300 -0.142 0.000 0.856 21 R HN 0.403 nan 8.270 nan 0.000 0.436 22 L N 0.021 121.210 121.223 -0.057 0.000 2.141 22 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 22 L C 2.092 178.984 176.870 0.035 0.000 1.094 22 L CA 0.648 55.487 54.840 -0.003 0.000 0.763 22 L CB -0.491 41.597 42.059 0.048 0.000 0.908 22 L HN 0.230 nan 8.230 nan 0.000 0.437 23 L N 0.023 121.275 121.223 0.047 0.000 2.265 23 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 23 L C 2.452 179.375 176.870 0.088 0.000 1.117 23 L CA 1.643 56.541 54.840 0.096 0.000 0.782 23 L CB -0.580 41.548 42.059 0.115 0.000 0.914 23 L HN 0.087 nan 8.230 nan 0.000 0.441 24 K N -0.368 120.019 120.400 -0.021 0.000 2.147 24 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 24 K C 0.726 177.338 176.600 0.020 0.000 1.049 24 K CA 1.314 57.587 56.287 -0.022 0.000 0.936 24 K CB -0.212 32.193 32.500 -0.159 0.000 0.722 24 K HN 0.442 nan 8.250 nan 0.000 0.446 25 D N 0.674 121.090 120.400 0.026 0.000 2.336 25 D HA 0.046 4.686 4.640 -0.000 0.000 0.228 25 D C -0.235 176.160 176.300 0.157 0.000 1.120 25 D CA 0.005 54.041 54.000 0.060 0.000 0.839 25 D CB 0.159 40.967 40.800 0.013 0.000 0.932 25 D HN 0.108 nan 8.370 nan 0.000 0.509 26 R N -0.068 120.528 120.500 0.158 0.000 3.531 26 R HA -0.164 4.176 4.340 -0.000 0.000 0.280 26 R C -0.352 176.133 176.300 0.308 0.000 1.130 26 R CA 0.394 56.613 56.100 0.198 0.000 0.757 26 R CB -2.421 27.979 30.300 0.166 0.000 1.218 26 R HN 0.301 nan 8.270 nan 0.000 0.454 27 I N 1.413 122.140 120.570 0.262 0.000 2.354 27 I HA 0.401 4.571 4.170 -0.000 0.000 0.292 27 I C 0.942 177.195 176.117 0.228 0.000 0.989 27 I CA -0.727 60.758 61.300 0.309 0.000 1.188 27 I CB 1.191 39.343 38.000 0.254 0.000 1.342 27 I HN 0.051 nan 8.210 nan 0.000 0.457 31 T N 2.652 117.187 114.554 -0.033 0.000 2.916 31 T HA 0.849 5.199 4.350 -0.000 0.000 0.305 31 T C -0.059 174.628 174.700 -0.022 0.000 1.119 31 T CA 0.205 62.289 62.100 -0.027 0.000 1.008 31 T CB 2.048 70.879 68.868 -0.060 0.000 1.129 31 T HN 1.213 nan 8.240 nan 0.000 0.480 32 G N 3.329 112.126 108.800 -0.005 0.000 2.741 32 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.222 32 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.222 32 G C -3.013 171.886 174.900 -0.002 0.000 1.364 32 G CA -1.182 43.918 45.100 -0.001 0.000 0.866 32 G HN 0.692 nan 8.290 nan 0.000 0.555 33 P HA 0.386 nan 4.420 nan 0.000 0.268 33 P C 0.459 177.751 177.300 -0.013 0.000 1.205 33 P CA 0.176 63.272 63.100 -0.006 0.000 0.771 33 P CB 1.130 32.828 31.700 -0.004 0.000 0.858 34 V N 1.726 121.629 119.914 -0.019 0.000 2.488 34 V HA 0.521 4.641 4.120 -0.000 0.000 0.277 34 V C -0.286 175.796 176.094 -0.020 0.000 1.046 34 V CA 0.059 62.346 62.300 -0.021 0.000 0.986 34 V CB 0.047 31.853 31.823 -0.028 0.000 0.989 34 V HN 0.713 nan 8.190 nan 0.000 0.475 35 E N 2.540 122.731 120.200 -0.016 0.000 2.449 35 E HA 0.454 4.804 4.350 -0.000 0.000 0.278 35 E C -0.137 176.456 176.600 -0.011 0.000 1.059 35 E CA -0.579 55.813 56.400 -0.014 0.000 0.854 35 E CB 0.353 30.046 29.700 -0.012 0.000 1.465 35 E HN 0.294 nan 8.360 nan 0.000 0.462 36 D N -0.277 120.117 120.400 -0.009 0.000 2.182 36 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 36 D C 0.050 176.347 176.300 -0.006 0.000 0.986 36 D CA 1.010 55.006 54.000 -0.008 0.000 0.847 36 D CB -0.034 40.762 40.800 -0.006 0.000 0.942 36 D HN 0.258 nan 8.370 nan 0.000 0.467 40 N N 1.213 119.914 118.700 0.002 0.000 2.094 40 N HA -0.166 4.573 4.740 -0.000 0.000 0.191 40 N C 1.891 177.408 175.510 0.011 0.000 1.023 40 N CA 2.496 55.549 53.050 0.005 0.000 0.857 40 N CB -0.104 38.384 38.487 0.002 0.000 1.013 40 N HN 0.482 nan 8.380 nan 0.000 0.426 41 S N -1.085 114.619 115.700 0.007 0.000 2.368 41 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 41 S C 1.939 176.551 174.600 0.020 0.000 1.030 41 S CA 1.275 59.481 58.200 0.009 0.000 0.999 41 S CB -0.479 62.720 63.200 -0.002 0.000 0.844 41 S HN 0.184 nan 8.310 nan 0.000 0.459 42 V N 1.673 121.597 119.914 0.017 0.000 2.295 42 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 42 V C 2.309 178.430 176.094 0.046 0.000 1.049 42 V CA 2.005 64.323 62.300 0.029 0.000 1.024 42 V CB -0.614 31.222 31.823 0.021 0.000 0.648 42 V HN 0.497 nan 8.190 nan 0.000 0.447 43 I N 0.401 120.995 120.570 0.039 0.000 2.286 43 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 43 I C 2.581 178.737 176.117 0.066 0.000 1.115 43 I CA 1.468 62.797 61.300 0.048 0.000 1.392 43 I CB -0.515 37.503 38.000 0.031 0.000 1.065 43 I HN 0.269 nan 8.210 nan 0.000 0.418 44 A N -0.048 122.808 122.820 0.059 0.000 1.898 44 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 44 A C 2.260 179.919 177.584 0.125 0.000 1.181 44 A CA 1.521 53.603 52.037 0.075 0.000 0.620 44 A CB -0.554 18.473 19.000 0.045 0.000 0.819 44 A HN 0.449 nan 8.150 nan 0.000 0.442 45 Q N -0.485 119.385 119.800 0.116 0.000 2.084 45 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 45 Q C 2.062 178.172 176.000 0.184 0.000 0.978 45 Q CA 1.397 57.304 55.803 0.173 0.000 0.844 45 Q CB -0.317 28.496 28.738 0.126 0.000 0.898 45 Q HN 0.674 nan 8.270 nan 0.000 0.426 46 L N 0.145 121.441 121.223 0.122 0.000 2.046 46 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 46 L C 2.226 179.156 176.870 0.101 0.000 1.077 46 L CA 1.050 55.947 54.840 0.094 0.000 0.747 46 L CB -0.343 41.762 42.059 0.077 0.000 0.896 46 L HN 0.261 nan 8.230 nan 0.000 0.432 47 L N -1.668 119.632 121.223 0.128 0.000 2.093 47 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 47 L C 2.468 179.426 176.870 0.146 0.000 1.085 47 L CA 0.958 55.879 54.840 0.135 0.000 0.755 47 L CB -0.516 41.623 42.059 0.134 0.000 0.904 47 L HN 0.192 nan 8.230 nan 0.000 0.435 48 F N 1.029 121.006 119.950 0.045 0.000 2.022 48 F HA -0.201 4.326 4.527 -0.000 0.000 0.293 48 F C 2.233 178.055 175.800 0.036 0.000 1.142 48 F CA 1.488 59.512 58.000 0.041 0.000 1.177 48 F CB -0.586 38.438 39.000 0.041 0.000 0.982 48 F HN -0.181 nan 8.300 nan 0.000 0.473 49 L N 0.364 121.437 121.223 -0.250 0.000 2.034 49 L HA -0.314 4.026 4.340 -0.000 0.000 0.217 49 L C 2.313 179.032 176.870 -0.252 0.000 1.077 49 L CA 2.079 56.718 54.840 -0.336 0.000 0.769 49 L CB -1.069 40.944 42.059 -0.075 0.000 0.890 49 L HN 0.296 nan 8.230 nan 0.000 0.435 50 D N -0.285 120.040 120.400 -0.125 0.000 2.117 50 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 50 D C 2.129 178.367 176.300 -0.103 0.000 0.987 50 D CA 1.350 55.294 54.000 -0.093 0.000 0.829 50 D CB 0.095 40.872 40.800 -0.039 0.000 0.961 50 D HN 0.274 nan 8.370 nan 0.000 0.460 51 A N 0.219 122.981 122.820 -0.096 0.000 1.908 51 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 51 A C 2.163 179.670 177.584 -0.128 0.000 1.181 51 A CA 1.592 53.584 52.037 -0.074 0.000 0.627 51 A CB -0.637 18.355 19.000 -0.013 0.000 0.818 51 A HN 0.238 nan 8.150 nan 0.000 0.445 52 Q N -0.696 118.948 119.800 -0.260 0.000 2.061 52 Q HA -0.100 4.239 4.340 -0.000 0.000 0.204 52 Q C -0.202 175.713 176.000 -0.141 0.000 0.984 52 Q CA 1.616 57.273 55.803 -0.244 0.000 0.846 52 Q CB -0.193 28.302 28.738 -0.407 0.000 0.902 52 Q HN 0.692 nan 8.270 nan 0.000 0.421 53 D N -1.711 118.608 120.400 -0.135 0.000 2.300 53 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 53 D C -0.364 175.884 176.300 -0.086 0.000 1.326 53 D CA -0.020 53.926 54.000 -0.090 0.000 0.942 53 D CB 0.596 41.351 40.800 -0.075 0.000 1.495 53 D HN -0.216 nan 8.370 nan 0.000 0.545 54 S N 1.180 116.835 115.700 -0.076 0.000 2.507 54 S HA -0.086 4.383 4.470 -0.000 0.000 0.235 54 S C 1.800 176.358 174.600 -0.070 0.000 0.988 54 S CA 1.802 59.955 58.200 -0.078 0.000 0.944 54 S CB 0.114 63.267 63.200 -0.079 0.000 0.762 54 S HN 0.682 nan 8.310 nan 0.000 0.526 55 T N -1.623 112.896 114.554 -0.058 0.000 3.051 55 T HA 0.260 4.610 4.350 -0.000 0.000 0.255 55 T C 0.567 175.241 174.700 -0.044 0.000 1.085 55 T CA -0.001 62.071 62.100 -0.047 0.000 1.109 55 T CB 0.035 68.882 68.868 -0.034 0.000 0.921 55 T HN 0.086 nan 8.240 nan 0.000 0.488 56 K N 2.026 122.398 120.400 -0.048 0.000 2.174 56 K HA 0.345 4.665 4.320 -0.000 0.000 0.275 56 K C -0.709 175.840 176.600 -0.084 0.000 1.015 56 K CA -0.691 55.571 56.287 -0.041 0.000 0.933 56 K CB 0.866 33.355 32.500 -0.019 0.000 1.025 56 K HN 0.212 nan 8.250 nan 0.000 0.463 57 D N 1.365 121.692 120.400 -0.123 0.000 2.384 57 D HA 0.281 4.921 4.640 -0.000 0.000 0.244 57 D C -0.041 176.018 176.300 -0.402 0.000 1.251 57 D CA 0.042 53.883 54.000 -0.266 0.000 0.961 57 D CB 0.660 41.255 40.800 -0.341 0.000 1.116 57 D HN 0.266 nan 8.370 nan 0.000 0.484 58 I N 0.553 120.831 120.570 -0.487 0.000 2.545 58 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 58 I C -1.078 174.726 176.117 -0.522 0.000 1.040 58 I CA -0.814 60.262 61.300 -0.374 0.000 1.068 58 I CB 1.440 39.356 38.000 -0.140 0.000 1.251 58 I HN 0.184 nan 8.210 nan 0.000 0.424 59 Y N 6.431 126.748 120.300 0.028 0.000 2.491 59 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 59 Y C -0.330 175.577 175.900 0.011 0.000 0.969 59 Y CA -0.795 57.292 58.100 -0.022 0.000 1.241 59 Y CB 0.983 39.435 38.460 -0.014 0.000 1.105 59 Y HN 0.321 nan 8.280 nan 0.000 0.503 60 L N 5.167 126.424 121.223 0.057 0.000 2.282 60 L HA 0.382 4.722 4.340 -0.000 0.000 0.287 60 L C -1.119 175.776 176.870 0.042 0.000 1.075 60 L CA -0.797 54.095 54.840 0.086 0.000 0.839 60 L CB -0.612 41.480 42.059 0.055 0.000 1.219 60 L HN 0.408 nan 8.230 nan 0.000 0.434 61 Y N 3.579 123.940 120.300 0.102 0.000 2.377 61 Y HA 0.412 4.962 4.550 -0.000 0.000 0.330 61 Y C 0.294 176.233 175.900 0.065 0.000 1.108 61 Y CA -0.069 58.084 58.100 0.088 0.000 1.308 61 Y CB 0.963 39.466 38.460 0.072 0.000 1.216 61 Y HN 0.247 nan 8.280 nan 0.000 0.518 62 V N 3.756 123.788 119.914 0.196 0.000 2.487 62 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 62 V C -0.669 175.496 176.094 0.119 0.000 1.028 62 V CA -0.919 61.456 62.300 0.125 0.000 0.860 62 V CB 1.701 33.581 31.823 0.095 0.000 0.991 62 V HN 0.768 nan 8.190 nan 0.000 0.427 63 N N 2.338 121.087 118.700 0.082 0.000 2.732 63 N HA 0.310 5.050 4.740 -0.000 0.000 0.247 63 N C -1.083 174.453 175.510 0.043 0.000 1.305 63 N CA -0.003 53.089 53.050 0.070 0.000 0.762 63 N CB 1.723 40.253 38.487 0.072 0.000 1.361 63 N HN 0.758 nan 8.380 nan 0.000 0.545 64 T N 1.168 115.743 114.554 0.035 0.000 2.900 64 T HA 0.553 4.903 4.350 -0.000 0.000 0.303 64 T C -2.294 172.423 174.700 0.027 0.000 1.142 64 T CA -1.475 60.636 62.100 0.019 0.000 1.007 64 T CB 1.659 70.525 68.868 -0.003 0.000 1.156 64 T HN 0.177 nan 8.240 nan 0.000 0.490 65 P HA 0.305 nan 4.420 nan 0.000 0.249 65 P C 0.881 178.176 177.300 -0.007 0.000 1.229 65 P CA 0.804 63.931 63.100 0.046 0.000 0.788 65 P CB -0.324 31.407 31.700 0.052 0.000 1.072 66 G N -1.080 107.701 108.800 -0.032 0.000 2.587 66 G HA2 0.233 4.193 3.960 -0.000 0.000 0.212 66 G HA3 0.233 4.193 3.960 -0.000 0.000 0.212 66 G C -0.103 174.769 174.900 -0.046 0.000 1.327 66 G CA -0.267 44.796 45.100 -0.062 0.000 0.898 66 G HN 0.625 nan 8.290 nan 0.000 0.551 67 G N -1.603 107.162 108.800 -0.057 0.000 2.579 67 G HA2 0.580 4.540 3.960 -0.000 0.000 0.080 67 G HA3 0.580 4.540 3.960 -0.000 0.000 0.080 67 G C 0.402 175.270 174.900 -0.053 0.000 1.040 67 G CA 1.046 46.119 45.100 -0.046 0.000 1.118 67 G HN 2.364 nan 8.290 nan 0.000 0.485 68 S N 0.108 115.783 115.700 -0.042 0.000 2.537 68 S HA 0.324 4.794 4.470 -0.000 0.000 0.286 68 S C 1.606 176.175 174.600 -0.050 0.000 1.299 68 S CA 0.337 58.512 58.200 -0.042 0.000 1.067 68 S CB 1.198 64.381 63.200 -0.029 0.000 0.864 68 S HN 1.034 nan 8.310 nan 0.000 0.494 69 V N 5.121 124.999 119.914 -0.059 0.000 2.379 69 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 69 V C 2.737 178.806 176.094 -0.043 0.000 1.044 69 V CA 2.063 64.324 62.300 -0.064 0.000 1.036 69 V CB -1.164 30.608 31.823 -0.085 0.000 0.664 69 V HN 1.037 nan 8.190 nan 0.000 0.453 70 S N 1.201 116.883 115.700 -0.031 0.000 2.383 70 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 70 S C 2.089 176.680 174.600 -0.015 0.000 1.026 70 S CA 1.362 59.553 58.200 -0.015 0.000 0.981 70 S CB -0.425 62.774 63.200 -0.002 0.000 0.818 70 S HN 0.533 nan 8.310 nan 0.000 0.472 71 A N 1.623 124.432 122.820 -0.018 0.000 1.930 71 A HA 0.248 4.568 4.320 -0.000 0.000 0.217 71 A C 2.382 179.956 177.584 -0.016 0.000 1.175 71 A CA 1.516 53.544 52.037 -0.015 0.000 0.627 71 A CB -1.713 17.278 19.000 -0.016 0.000 0.815 71 A HN 0.674 nan 8.150 nan 0.000 0.443 72 G N -0.492 108.293 108.800 -0.024 0.000 2.404 72 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.215 72 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.215 72 G C 1.294 176.183 174.900 -0.018 0.000 1.174 72 G CA 0.925 46.010 45.100 -0.026 0.000 0.780 72 G HN 0.328 nan 8.290 nan 0.000 0.537 73 L N 1.294 122.505 121.223 -0.019 0.000 2.275 73 L HA 0.153 4.493 4.340 -0.000 0.000 0.215 73 L C 3.075 179.943 176.870 -0.002 0.000 1.119 73 L CA 1.219 56.053 54.840 -0.010 0.000 0.790 73 L CB -0.978 41.075 42.059 -0.010 0.000 0.919 73 L HN 0.312 nan 8.230 nan 0.000 0.443 74 A N -0.757 122.060 122.820 -0.005 0.000 1.929 74 A HA -0.101 4.218 4.320 -0.000 0.000 0.216 74 A C 2.305 179.893 177.584 0.007 0.000 1.176 74 A CA 1.063 53.098 52.037 -0.003 0.000 0.628 74 A CB -0.334 18.661 19.000 -0.008 0.000 0.816 74 A HN 0.334 nan 8.150 nan 0.000 0.444 75 I N -0.612 119.962 120.570 0.008 0.000 2.133 75 I HA -0.208 3.962 4.170 -0.000 0.000 0.238 75 I C 2.384 178.516 176.117 0.025 0.000 1.074 75 I CA 1.169 62.479 61.300 0.017 0.000 1.342 75 I CB -0.454 37.552 38.000 0.010 0.000 1.053 75 I HN 0.135 nan 8.210 nan 0.000 0.404 76 V N 0.970 120.895 119.914 0.018 0.000 2.278 76 V HA -0.369 3.751 4.120 -0.000 0.000 0.251 76 V C 2.023 178.140 176.094 0.039 0.000 1.062 76 V CA 2.295 64.610 62.300 0.025 0.000 1.038 76 V CB -0.693 31.139 31.823 0.016 0.000 0.646 76 V HN 0.433 nan 8.190 nan 0.000 0.447 77 D N -0.683 119.739 120.400 0.037 0.000 2.219 77 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 77 D C 1.334 177.688 176.300 0.091 0.000 0.970 77 D CA 0.720 54.751 54.000 0.053 0.000 0.851 77 D CB -0.263 40.552 40.800 0.025 0.000 0.943 77 D HN 0.455 nan 8.370 nan 0.000 0.488 81 F N 4.233 124.181 119.950 -0.002 0.000 2.113 81 F HA 0.258 4.785 4.527 -0.000 0.000 0.297 81 F C 0.930 176.727 175.800 -0.005 0.000 1.103 81 F CA 0.448 58.447 58.000 -0.002 0.000 1.248 81 F CB -0.043 38.958 39.000 0.001 0.000 0.999 81 F HN -0.004 nan 8.300 nan 0.000 0.475 82 I N 0.434 120.952 120.570 -0.088 0.000 2.618 82 I HA 0.053 4.223 4.170 -0.000 0.000 0.284 82 I C 0.931 176.925 176.117 -0.204 0.000 1.146 82 I CA -0.355 60.825 61.300 -0.200 0.000 1.425 82 I CB 0.948 38.938 38.000 -0.017 0.000 1.383 82 I HN 0.154 nan 8.210 nan 0.000 0.562 83 K N 4.687 124.940 120.400 -0.245 0.000 2.211 83 K HA 0.057 4.376 4.320 -0.000 0.000 0.203 83 K C 1.067 177.598 176.600 -0.116 0.000 1.050 83 K CA 0.836 57.017 56.287 -0.177 0.000 0.945 83 K CB -0.224 32.171 32.500 -0.174 0.000 0.732 83 K HN 0.862 nan 8.250 nan 0.000 0.451 84 A N 2.571 125.327 122.820 -0.107 0.000 2.565 84 A HA -0.052 4.268 4.320 -0.000 0.000 0.237 84 A C -0.428 177.106 177.584 -0.083 0.000 1.053 84 A CA 0.045 52.027 52.037 -0.091 0.000 0.755 84 A CB 0.054 19.001 19.000 -0.089 0.000 0.980 84 A HN 0.091 nan 8.150 nan 0.000 0.506 85 D N 1.480 121.828 120.400 -0.087 0.000 2.343 85 D HA 0.370 5.010 4.640 -0.000 0.000 0.255 85 D C -0.363 175.872 176.300 -0.107 0.000 1.187 85 D CA 0.265 54.216 54.000 -0.081 0.000 0.875 85 D CB 1.180 41.936 40.800 -0.072 0.000 1.136 85 D HN 0.165 nan 8.370 nan 0.000 0.469 86 V N 4.460 124.328 119.914 -0.077 0.000 2.333 86 V HA 0.142 4.262 4.120 -0.000 0.000 0.274 86 V C 0.533 176.592 176.094 -0.058 0.000 1.028 86 V CA -0.750 61.501 62.300 -0.082 0.000 0.851 86 V CB 0.877 32.679 31.823 -0.035 0.000 1.000 86 V HN 0.334 nan 8.190 nan 0.000 0.456 87 Q N 2.740 122.487 119.800 -0.088 0.000 2.299 87 Q HA 0.486 4.826 4.340 -0.000 0.000 0.246 87 Q C 0.220 176.244 176.000 0.040 0.000 0.935 87 Q CA -0.306 55.511 55.803 0.024 0.000 0.887 87 Q CB 1.434 30.234 28.738 0.104 0.000 1.223 87 Q HN 0.859 nan 8.270 nan 0.000 0.439 88 T N -1.061 113.548 114.554 0.092 0.000 2.829 88 T HA 0.719 5.069 4.350 -0.000 0.000 0.280 88 T C -0.372 174.395 174.700 0.112 0.000 0.999 88 T CA -0.757 61.384 62.100 0.069 0.000 0.983 88 T CB 0.685 69.599 68.868 0.075 0.000 0.968 88 T HN 0.387 nan 8.240 nan 0.000 0.446 89 I N 3.056 123.626 120.570 -0.000 0.000 2.448 89 I HA 0.358 4.528 4.170 -0.000 0.000 0.281 89 I C 0.147 176.335 176.117 0.118 0.000 1.027 89 I CA -0.818 60.495 61.300 0.021 0.000 1.111 89 I CB 1.738 39.548 38.000 -0.317 0.000 1.236 89 I HN 0.510 nan 8.210 nan 0.000 0.452 95 A N 2.005 124.730 122.820 -0.159 0.000 2.356 95 A HA 0.975 5.294 4.320 -0.000 0.000 0.310 95 A C 0.361 177.794 177.584 -0.252 0.000 1.075 95 A CA 0.307 52.203 52.037 -0.236 0.000 0.746 95 A CB 0.549 19.488 19.000 -0.102 0.000 1.221 95 A HN 2.603 nan 8.150 nan 0.000 0.443 99 T N -0.063 114.261 114.554 -0.384 0.000 2.894 99 T HA 0.058 4.407 4.350 -0.000 0.000 0.258 99 T C 2.261 176.813 174.700 -0.247 0.000 1.043 99 T CA 1.556 63.335 62.100 -0.535 0.000 1.141 99 T CB -0.389 67.937 68.868 -0.904 0.000 0.873 99 T HN 0.081 nan 8.240 nan 0.000 0.449 100 V N 1.558 121.356 119.914 -0.194 0.000 2.392 100 V HA -0.123 3.997 4.120 -0.000 0.000 0.249 100 V C 2.596 178.670 176.094 -0.032 0.000 1.059 100 V CA 1.567 63.816 62.300 -0.085 0.000 1.051 100 V CB -0.720 31.055 31.823 -0.079 0.000 0.658 100 V HN 0.471 nan 8.190 nan 0.000 0.455 101 I N 0.041 120.584 120.570 -0.046 0.000 2.133 101 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 101 I C 2.664 178.795 176.117 0.024 0.000 1.074 101 I CA 1.500 62.795 61.300 -0.009 0.000 1.342 101 I CB -0.607 37.383 38.000 -0.017 0.000 1.053 101 I HN 0.254 nan 8.210 nan 0.000 0.404 102 A N 0.629 123.467 122.820 0.031 0.000 1.883 102 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 102 A C 2.469 180.131 177.584 0.130 0.000 1.186 102 A CA 2.396 54.490 52.037 0.095 0.000 0.624 102 A CB -1.040 18.054 19.000 0.157 0.000 0.822 102 A HN 0.537 nan 8.150 nan 0.000 0.444 103 S N -0.387 115.410 115.700 0.162 0.000 2.447 103 S HA -0.074 4.396 4.470 -0.000 0.000 0.233 103 S C 1.623 176.306 174.600 0.138 0.000 1.006 103 S CA 1.390 59.719 58.200 0.215 0.000 0.957 103 S CB -0.575 62.834 63.200 0.347 0.000 0.773 103 S HN 0.412 nan 8.310 nan 0.000 0.507 104 S N 1.609 117.364 115.700 0.092 0.000 2.607 104 S HA 0.293 4.762 4.470 -0.000 0.000 0.224 104 S C 1.178 175.804 174.600 0.043 0.000 0.969 104 S CA 0.157 58.395 58.200 0.062 0.000 0.927 104 S CB -0.591 62.638 63.200 0.047 0.000 0.772 104 S HN 0.781 nan 8.310 nan 0.000 0.533 105 G N 1.455 110.281 108.800 0.044 0.000 2.559 105 G HA2 0.438 4.397 3.960 -0.000 0.000 0.235 105 G HA3 0.438 4.397 3.960 -0.000 0.000 0.235 105 G C 0.191 175.094 174.900 0.005 0.000 1.266 105 G CA -0.250 44.864 45.100 0.023 0.000 0.847 105 G HN 0.504 nan 8.290 nan 0.000 0.583 106 A N 1.060 123.875 122.820 -0.009 0.000 2.603 106 A HA 0.251 4.571 4.320 -0.000 0.000 0.235 106 A C 0.871 178.436 177.584 -0.032 0.000 1.035 106 A CA 0.415 52.440 52.037 -0.020 0.000 0.755 106 A CB 0.057 19.041 19.000 -0.028 0.000 0.954 106 A HN 0.684 nan 8.150 nan 0.000 0.511 107 K N 1.421 121.802 120.400 -0.031 0.000 2.401 107 K HA 0.417 4.737 4.320 -0.000 0.000 0.278 107 K C 1.343 177.904 176.600 -0.065 0.000 1.018 107 K CA 1.492 57.752 56.287 -0.045 0.000 0.981 107 K CB 0.167 32.648 32.500 -0.032 0.000 0.933 107 K HN 1.668 nan 8.250 nan 0.000 0.477 108 G N 3.566 112.305 108.800 -0.102 0.000 2.253 108 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 108 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 108 G C 0.022 174.790 174.900 -0.219 0.000 0.998 108 G CA 0.591 45.612 45.100 -0.131 0.000 0.621 108 G HN 0.579 nan 8.290 nan 0.000 0.524 109 K N 0.445 120.724 120.400 -0.201 0.000 3.045 109 K HA 0.340 4.660 4.320 -0.000 0.000 0.211 109 K C 0.104 176.547 176.600 -0.262 0.000 1.141 109 K CA -0.392 55.773 56.287 -0.202 0.000 1.036 109 K CB 0.784 33.326 32.500 0.071 0.000 0.851 109 K HN 0.275 nan 8.250 nan 0.000 0.462 110 R N 0.933 121.137 120.500 -0.492 0.000 2.337 110 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 110 R C -0.806 175.236 176.300 -0.431 0.000 0.954 110 R CA -0.476 55.461 56.100 -0.272 0.000 0.840 110 R CB 0.645 30.881 30.300 -0.106 0.000 1.164 110 R HN -0.018 nan 8.270 nan 0.000 0.472 114 P HA -0.029 nan 4.420 nan 0.000 0.215 114 P C 0.668 177.997 177.300 0.049 0.000 1.153 114 P CA 1.273 64.406 63.100 0.055 0.000 0.853 114 P CB 0.323 32.050 31.700 0.044 0.000 0.788 115 N N -0.796 117.929 118.700 0.042 0.000 2.336 115 N HA 0.141 4.881 4.740 -0.000 0.000 0.189 115 N C 0.726 176.254 175.510 0.031 0.000 1.113 115 N CA 0.062 53.129 53.050 0.029 0.000 0.858 115 N CB -0.048 38.448 38.487 0.014 0.000 0.970 115 N HN 0.110 nan 8.380 nan 0.000 0.471 116 A N 0.913 123.769 122.820 0.059 0.000 2.366 116 A HA 0.261 4.581 4.320 -0.000 0.000 0.250 116 A C 0.393 178.041 177.584 0.105 0.000 1.099 116 A CA 0.212 52.298 52.037 0.082 0.000 0.794 116 A CB 0.626 19.699 19.000 0.122 0.000 1.056 116 A HN 0.191 nan 8.150 nan 0.000 0.499 117 E N -1.836 118.455 120.200 0.151 0.000 2.408 117 E HA 0.564 4.913 4.350 -0.000 0.000 0.275 117 E C -1.909 174.965 176.600 0.456 0.000 0.935 117 E CA -0.354 56.195 56.400 0.249 0.000 0.775 117 E CB 2.091 31.833 29.700 0.070 0.000 1.277 117 E HN 0.605 nan 8.360 nan 0.000 0.455 121 H N 4.255 123.163 119.070 -0.270 0.000 3.034 121 H HA 0.298 4.854 4.556 -0.000 0.000 0.324 121 H C -0.267 174.952 175.328 -0.182 0.000 1.015 121 H CA 1.302 57.230 56.048 -0.200 0.000 1.429 121 H CB 0.786 30.416 29.762 -0.220 0.000 1.429 121 H HN 0.212 nan 8.280 nan 0.000 0.585 122 Q N 7.297 126.682 119.800 -0.692 0.000 2.462 122 Q HA 0.263 4.602 4.340 -0.000 0.000 0.247 122 Q C -2.048 173.543 176.000 -0.682 0.000 1.044 122 Q CA -1.951 53.531 55.803 -0.536 0.000 0.803 122 Q CB 0.981 29.544 28.738 -0.290 0.000 1.190 122 Q HN 0.701 nan 8.270 nan 0.000 0.507 140 P HA -0.272 nan 4.420 nan 0.000 0.216 140 P C 1.028 178.350 177.300 0.035 0.000 1.151 140 P CA 2.381 65.496 63.100 0.025 0.000 0.953 140 P CB 0.199 31.911 31.700 0.020 0.000 0.789 141 E N -2.656 117.572 120.200 0.048 0.000 2.268 141 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 141 E C 2.112 178.769 176.600 0.095 0.000 0.995 141 E CA 0.739 57.169 56.400 0.050 0.000 0.836 141 E CB -0.705 29.017 29.700 0.036 0.000 0.763 141 E HN 0.546 nan 8.360 nan 0.000 0.491 142 H N 0.619 119.681 119.070 -0.014 0.000 2.333 142 H HA 0.002 4.558 4.556 -0.000 0.000 0.302 142 H C 1.926 177.242 175.328 -0.021 0.000 1.075 142 H CA 0.873 56.911 56.048 -0.017 0.000 1.348 142 H CB 0.102 29.854 29.762 -0.016 0.000 1.393 142 H HN 0.112 nan 8.280 nan 0.000 0.509 143 L N 0.734 121.908 121.223 -0.082 0.000 2.081 143 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 143 L C 2.722 179.535 176.870 -0.096 0.000 1.080 143 L CA 0.729 55.478 54.840 -0.151 0.000 0.754 143 L CB -0.435 41.572 42.059 -0.086 0.000 0.893 143 L HN 0.404 nan 8.230 nan 0.000 0.433 144 L N 0.019 121.220 121.223 -0.038 0.000 2.017 144 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 144 L C 2.714 179.564 176.870 -0.033 0.000 1.073 144 L CA 1.653 56.475 54.840 -0.031 0.000 0.745 144 L CB -0.464 41.589 42.059 -0.009 0.000 0.894 144 L HN 0.322 nan 8.230 nan 0.000 0.432 145 K N -0.269 120.135 120.400 0.006 0.000 2.032 145 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 145 K C 1.988 178.585 176.600 -0.005 0.000 1.048 145 K CA 2.160 58.465 56.287 0.030 0.000 0.927 145 K CB 0.015 32.589 32.500 0.125 0.000 0.712 145 K HN 0.418 nan 8.250 nan 0.000 0.441 146 T N -1.208 113.308 114.554 -0.063 0.000 2.857 146 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 146 T C 1.951 176.599 174.700 -0.087 0.000 1.048 146 T CA 0.775 62.820 62.100 -0.092 0.000 1.139 146 T CB -0.247 68.505 68.868 -0.193 0.000 0.874 146 T HN 0.221 nan 8.240 nan 0.000 0.455 147 R N 1.404 121.846 120.500 -0.096 0.000 2.096 147 R HA -0.033 4.307 4.340 -0.000 0.000 0.235 147 R C 2.285 178.538 176.300 -0.079 0.000 1.127 147 R CA 1.535 57.581 56.100 -0.089 0.000 0.968 147 R CB -0.368 29.882 30.300 -0.082 0.000 0.861 147 R HN 0.597 nan 8.270 nan 0.000 0.440 148 N N -1.077 117.575 118.700 -0.080 0.000 2.142 148 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 148 N C 1.435 176.920 175.510 -0.042 0.000 1.023 148 N CA 1.668 54.671 53.050 -0.079 0.000 0.852 148 N CB -0.072 38.372 38.487 -0.073 0.000 0.998 148 N HN 0.169 nan 8.380 nan 0.000 0.424 149 T N 2.083 116.618 114.554 -0.031 0.000 2.684 149 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 149 T C 2.042 176.734 174.700 -0.013 0.000 1.036 149 T CA 0.920 63.011 62.100 -0.015 0.000 1.148 149 T CB -0.359 68.502 68.868 -0.011 0.000 0.863 149 T HN 0.159 nan 8.240 nan 0.000 0.436 150 L N 0.481 121.686 121.223 -0.030 0.000 2.046 150 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 150 L C 2.726 179.595 176.870 -0.002 0.000 1.077 150 L CA 1.495 56.316 54.840 -0.031 0.000 0.747 150 L CB -0.587 41.432 42.059 -0.067 0.000 0.896 150 L HN 0.328 nan 8.230 nan 0.000 0.432 151 E N -0.075 120.127 120.200 0.003 0.000 2.150 151 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 151 E C 2.168 178.807 176.600 0.065 0.000 0.985 151 E CA 0.765 57.192 56.400 0.046 0.000 0.814 151 E CB 0.075 29.796 29.700 0.035 0.000 0.752 151 E HN 0.294 nan 8.360 nan 0.000 0.466 152 K N 0.866 121.287 120.400 0.035 0.000 2.025 152 K HA -0.142 4.177 4.320 -0.000 0.000 0.207 152 K C 2.049 178.682 176.600 0.056 0.000 1.049 152 K CA 1.018 57.328 56.287 0.039 0.000 0.933 152 K CB -0.027 32.484 32.500 0.018 0.000 0.714 152 K HN 0.072 nan 8.250 nan 0.000 0.438 153 I N 1.308 121.909 120.570 0.052 0.000 2.142 153 I HA -0.315 3.855 4.170 -0.000 0.000 0.240 153 I C 2.252 178.440 176.117 0.119 0.000 1.078 153 I CA 1.096 62.435 61.300 0.065 0.000 1.343 153 I CB -0.248 37.779 38.000 0.044 0.000 1.046 153 I HN 0.163 nan 8.210 nan 0.000 0.405 154 L N 0.520 121.831 121.223 0.148 0.000 2.081 154 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 154 L C 2.824 179.891 176.870 0.328 0.000 1.080 154 L CA 1.469 56.493 54.840 0.306 0.000 0.754 154 L CB -0.816 41.412 42.059 0.282 0.000 0.893 154 L HN 0.301 nan 8.230 nan 0.000 0.433 155 A N -0.120 122.818 122.820 0.196 0.000 1.855 155 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 155 A C 2.167 179.797 177.584 0.076 0.000 1.191 155 A CA 1.557 53.671 52.037 0.129 0.000 0.613 155 A CB -0.485 18.570 19.000 0.092 0.000 0.829 155 A HN 0.425 nan 8.150 nan 0.000 0.442 156 E N -0.117 120.125 120.200 0.070 0.000 2.118 156 E HA -0.196 4.153 4.350 -0.000 0.000 0.195 156 E C 1.592 178.222 176.600 0.051 0.000 0.992 156 E CA 1.159 57.587 56.400 0.046 0.000 0.804 156 E CB -0.220 29.506 29.700 0.043 0.000 0.741 156 E HN 0.502 nan 8.360 nan 0.000 0.458 157 N N 0.168 118.928 118.700 0.099 0.000 2.331 157 N HA -0.081 4.659 4.740 -0.000 0.000 0.180 157 N C 1.627 177.178 175.510 0.070 0.000 1.019 157 N CA 1.278 54.400 53.050 0.120 0.000 0.881 157 N CB 0.130 38.751 38.487 0.224 0.000 0.972 157 N HN 0.109 nan 8.380 nan 0.000 0.435 158 S N -1.958 113.739 115.700 -0.005 0.000 2.559 158 S HA 0.316 4.786 4.470 -0.000 0.000 0.226 158 S C 1.279 175.786 174.600 -0.155 0.000 1.000 158 S CA 0.303 58.388 58.200 -0.191 0.000 0.948 158 S CB 0.488 63.357 63.200 -0.551 0.000 0.870 158 S HN 0.284 nan 8.310 nan 0.000 0.497 159 G N 1.398 110.150 108.800 -0.080 0.000 2.168 159 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 159 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 159 G C -0.010 174.833 174.900 -0.095 0.000 0.997 159 G CA 0.448 45.502 45.100 -0.077 0.000 0.708 159 G HN 0.550 nan 8.290 nan 0.000 0.520 160 Q N 0.200 119.940 119.800 -0.100 0.000 2.199 160 Q HA 0.625 4.964 4.340 -0.000 0.000 0.232 160 Q C 1.080 177.060 176.000 -0.033 0.000 0.969 160 Q CA 0.219 55.957 55.803 -0.107 0.000 0.925 160 Q CB 1.354 30.006 28.738 -0.142 0.000 1.198 160 Q HN 0.660 nan 8.270 nan 0.000 0.494 164 K N 1.393 121.850 120.400 0.095 0.000 2.032 164 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 164 K C 1.872 178.582 176.600 0.185 0.000 1.048 164 K CA 1.883 58.231 56.287 0.101 0.000 0.927 164 K CB -0.110 32.416 32.500 0.043 0.000 0.712 164 K HN 0.008 nan 8.250 nan 0.000 0.441 165 V N 0.551 120.601 119.914 0.227 0.000 2.407 165 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 165 V C 2.318 178.555 176.094 0.237 0.000 1.055 165 V CA 2.092 64.565 62.300 0.288 0.000 1.049 165 V CB -0.715 31.280 31.823 0.287 0.000 0.662 165 V HN 0.442 nan 8.190 nan 0.000 0.455 166 H N 1.122 120.251 119.070 0.099 0.000 2.353 166 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 166 H C 2.163 177.531 175.328 0.067 0.000 1.090 166 H CA 1.860 57.949 56.048 0.068 0.000 1.327 166 H CB -0.388 29.404 29.762 0.049 0.000 1.383 166 H HN 0.336 nan 8.280 nan 0.000 0.508 167 A N 0.595 123.404 122.820 -0.019 0.000 1.865 167 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 167 A C 2.143 179.720 177.584 -0.012 0.000 1.191 167 A CA 1.971 53.962 52.037 -0.077 0.000 0.623 167 A CB -0.488 18.506 19.000 -0.011 0.000 0.826 167 A HN 0.551 nan 8.150 nan 0.000 0.444 168 D N -0.106 120.339 120.400 0.075 0.000 2.149 168 D HA 0.050 4.689 4.640 -0.000 0.000 0.201 168 D C 2.221 178.546 176.300 0.042 0.000 0.972 168 D CA 1.340 55.391 54.000 0.086 0.000 0.835 168 D CB -0.549 40.364 40.800 0.189 0.000 0.966 168 D HN 0.413 nan 8.370 nan 0.000 0.476 169 A N 1.618 124.478 122.820 0.067 0.000 1.908 169 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 169 A C 2.061 179.718 177.584 0.122 0.000 1.181 169 A CA 1.983 54.064 52.037 0.073 0.000 0.627 169 A CB -0.730 18.329 19.000 0.098 0.000 0.818 169 A HN 0.440 nan 8.150 nan 0.000 0.445 170 E N -1.065 119.181 120.200 0.076 0.000 2.418 170 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 170 E C 1.716 178.252 176.600 -0.107 0.000 1.026 170 E CA 0.893 57.312 56.400 0.032 0.000 0.862 170 E CB -0.129 29.559 29.700 -0.020 0.000 0.799 170 E HN 0.374 nan 8.360 nan 0.000 0.518 171 R N 0.904 121.350 120.500 -0.091 0.000 2.310 171 R HA 0.029 4.369 4.340 -0.000 0.000 0.202 171 R C -0.449 175.764 176.300 -0.144 0.000 0.933 171 R CA 0.495 56.535 56.100 -0.101 0.000 1.054 171 R CB -0.209 30.062 30.300 -0.048 0.000 0.985 171 R HN 0.113 nan 8.270 nan 0.000 0.489 172 D N 0.674 120.934 120.400 -0.232 0.000 2.701 172 D HA -0.246 4.393 4.640 -0.000 0.000 0.235 172 D C -0.894 175.284 176.300 -0.203 0.000 1.155 172 D CA 1.099 54.921 54.000 -0.297 0.000 0.649 172 D CB -1.075 39.517 40.800 -0.348 0.000 1.050 172 D HN 0.559 nan 8.370 nan 0.000 0.425 173 N N -0.404 118.208 118.700 -0.147 0.000 2.466 173 N HA 0.392 5.132 4.740 -0.000 0.000 0.294 173 N C 0.041 175.489 175.510 -0.104 0.000 1.129 173 N CA -0.435 52.587 53.050 -0.048 0.000 0.931 173 N CB 1.005 39.506 38.487 0.024 0.000 1.193 173 N HN 0.087 nan 8.380 nan 0.000 0.500 177 A N 0.713 123.577 122.820 0.073 0.000 1.877 177 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 177 A C 2.168 179.771 177.584 0.032 0.000 1.186 177 A CA 2.495 54.561 52.037 0.048 0.000 0.620 177 A CB -1.386 17.647 19.000 0.055 0.000 0.822 177 A HN 0.992 nan 8.150 nan 0.000 0.443 178 Q N 0.283 120.107 119.800 0.041 0.000 2.061 178 Q HA -0.213 4.126 4.340 -0.000 0.000 0.204 178 Q C 1.760 177.785 176.000 0.042 0.000 0.984 178 Q CA 2.499 58.323 55.803 0.036 0.000 0.846 178 Q CB -0.522 28.238 28.738 0.037 0.000 0.902 178 Q HN 0.730 nan 8.270 nan 0.000 0.421 179 E N -1.062 119.176 120.200 0.064 0.000 2.204 179 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 179 E C 1.712 178.380 176.600 0.113 0.000 0.990 179 E CA 1.498 57.955 56.400 0.094 0.000 0.821 179 E CB 0.027 29.799 29.700 0.119 0.000 0.750 179 E HN 0.426 nan 8.360 nan 0.000 0.477 180 T N 0.814 115.402 114.554 0.056 0.000 2.985 180 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 180 T C 1.697 176.395 174.700 -0.002 0.000 1.076 180 T CA 0.287 62.388 62.100 0.001 0.000 1.135 180 T CB -0.003 68.720 68.868 -0.242 0.000 0.890 180 T HN 0.036 nan 8.240 nan 0.000 0.480 181 L N 1.327 122.545 121.223 -0.009 0.000 2.056 181 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 181 L C 2.352 179.214 176.870 -0.013 0.000 1.078 181 L CA 1.778 56.606 54.840 -0.019 0.000 0.749 181 L CB -0.370 41.680 42.059 -0.015 0.000 0.901 181 L HN 0.141 nan 8.230 nan 0.000 0.433 182 E N -1.854 118.353 120.200 0.013 0.000 2.153 182 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 182 E C 1.960 178.542 176.600 -0.031 0.000 0.988 182 E CA 1.334 57.731 56.400 -0.005 0.000 0.811 182 E CB -0.196 29.514 29.700 0.016 0.000 0.746 182 E HN 0.607 nan 8.360 nan 0.000 0.466 183 Y N -0.955 119.281 120.300 -0.106 0.000 2.337 183 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 183 Y C 1.491 177.171 175.900 -0.367 0.000 1.123 183 Y CA 1.372 59.352 58.100 -0.199 0.000 1.201 183 Y CB 0.682 39.055 38.460 -0.144 0.000 1.011 183 Y HN 0.148 nan 8.280 nan 0.000 0.545 184 G N -1.863 106.850 108.800 -0.144 0.000 2.168 184 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.197 184 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.197 184 G C 0.712 175.492 174.900 -0.199 0.000 0.997 184 G CA 0.128 45.104 45.100 -0.206 0.000 0.658 184 G HN 0.418 nan 8.290 nan 0.000 0.513 185 F N 0.866 120.834 119.950 0.029 0.000 2.512 185 F HA 0.402 4.929 4.527 -0.000 0.000 0.296 185 F C 1.713 177.452 175.800 -0.102 0.000 1.110 185 F CA 0.815 58.797 58.000 -0.031 0.000 1.446 185 F CB 0.206 39.132 39.000 -0.122 0.000 1.092 185 F HN 0.417 nan 8.300 nan 0.000 0.554 186 I N -3.955 116.618 120.570 0.005 0.000 3.108 186 I HA 0.429 4.598 4.170 -0.000 0.000 0.312 186 I C -0.204 175.851 176.117 -0.102 0.000 1.095 186 I CA -0.815 60.447 61.300 -0.063 0.000 1.000 186 I CB 1.928 39.875 38.000 -0.088 0.000 1.229 186 I HN -0.263 nan 8.210 nan 0.000 0.454 187 D N 0.494 120.786 120.400 -0.181 0.000 2.454 187 D HA 0.239 4.878 4.640 -0.000 0.000 0.214 187 D C -0.171 176.020 176.300 -0.181 0.000 1.088 187 D CA 0.641 54.525 54.000 -0.195 0.000 0.855 187 D CB 1.236 41.876 40.800 -0.267 0.000 1.025 187 D HN 0.580 nan 8.370 nan 0.000 0.502 188 E N 0.342 120.433 120.200 -0.181 0.000 2.378 188 E HA 0.305 4.655 4.350 -0.000 0.000 0.283 188 E C -1.005 175.631 176.600 0.060 0.000 0.979 188 E CA -0.396 55.975 56.400 -0.049 0.000 0.795 188 E CB 2.445 32.137 29.700 -0.014 0.000 1.221 188 E HN -0.117 nan 8.360 nan 0.000 0.428 192 N N 1.429 120.145 118.700 0.026 0.000 2.767 192 N HA 0.134 4.874 4.740 -0.000 0.000 0.238 192 N C -0.429 175.090 175.510 0.015 0.000 1.083 192 N CA -0.306 52.756 53.050 0.020 0.000 0.964 192 N CB -0.105 38.393 38.487 0.019 0.000 1.252 192 N HN 0.504 nan 8.380 nan 0.000 0.512 193 N N 0.773 119.480 118.700 0.011 0.000 2.421 193 N HA 0.044 4.784 4.740 -0.000 0.000 0.201 193 N C -0.527 174.986 175.510 0.004 0.000 1.198 193 N CA 0.191 53.245 53.050 0.007 0.000 0.838 193 N CB 0.416 38.906 38.487 0.004 0.000 1.011 193 N HN 0.320 nan 8.380 nan 0.000 0.463 194 S N 0.000 115.703 115.700 0.005 0.000 2.498 194 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 194 S CA 0.000 58.202 58.200 0.003 0.000 1.107 194 S CB 0.000 63.201 63.200 0.001 0.000 0.593 194 S HN 0.000 nan 8.310 nan 0.000 0.517