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 2cdr_1_A DATA FIRST_RESID 29 DATA SEQUENCE SGISLDNSYK MDYPEMGLCI IINNKNFHKS TGMTSRSGTD VDAANLRETF DATA SEQUENCE RNLKYEVRNK NDLTREEIVE LMRDVSKEDH SKRSSFVCVL LSHGEEGIIF DATA SEQUENCE GTNGPVDLKK ITNFFRGDRC RSLTGKPKLF IIQACRGTEL DCGIETD 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 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.598 174.600 -0.003 0.000 1.055 29 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 29 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 30 G N -0.143 108.656 108.800 -0.003 0.000 2.631 30 G HA2 0.517 4.477 3.960 0.000 0.000 0.271 30 G HA3 0.517 4.477 3.960 0.000 0.000 0.271 30 G C 0.019 174.917 174.900 -0.003 0.000 1.302 30 G CA -1.015 44.083 45.100 -0.003 0.000 1.002 30 G HN 0.815 nan 8.290 nan 0.000 0.519 31 I N 0.283 120.852 120.570 -0.003 0.000 2.752 31 I HA 0.029 4.199 4.170 0.000 0.000 0.289 31 I C 0.799 176.914 176.117 -0.004 0.000 1.197 31 I CA 0.642 61.940 61.300 -0.003 0.000 1.432 31 I CB 0.801 38.800 38.000 -0.003 0.000 1.359 31 I HN 0.243 nan 8.210 nan 0.000 0.571 32 S N 6.385 122.083 115.700 -0.004 0.000 2.456 32 S HA 0.518 4.988 4.470 0.000 0.000 0.316 32 S C 0.626 175.223 174.600 -0.006 0.000 1.089 32 S CA -0.778 57.419 58.200 -0.004 0.000 1.101 32 S CB 0.978 64.176 63.200 -0.004 0.000 0.995 32 S HN 0.570 nan 8.310 nan 0.000 0.468 33 L N 2.695 123.913 121.223 -0.007 0.000 2.316 33 L HA 0.325 4.665 4.340 0.000 0.000 0.207 33 L C 0.753 177.613 176.870 -0.016 0.000 1.070 33 L CA 0.201 55.034 54.840 -0.011 0.000 0.820 33 L CB -0.193 41.859 42.059 -0.011 0.000 0.992 33 L HN 0.731 nan 8.230 nan 0.000 0.466 34 D N 1.016 121.406 120.400 -0.016 0.000 2.716 34 D HA -0.178 4.462 4.640 0.000 0.000 0.239 34 D C 0.300 176.571 176.300 -0.049 0.000 1.125 34 D CA 0.309 54.295 54.000 -0.024 0.000 0.681 34 D CB -0.618 40.172 40.800 -0.016 0.000 1.070 34 D HN 0.331 nan 8.370 nan 0.000 0.432 35 N N -0.381 118.290 118.700 -0.049 0.000 2.299 35 N HA 0.001 4.741 4.740 0.000 0.000 0.187 35 N C 0.293 175.742 175.510 -0.102 0.000 1.099 35 N CA 0.544 53.552 53.050 -0.070 0.000 0.867 35 N CB 0.610 39.072 38.487 -0.042 0.000 0.974 35 N HN 0.443 nan 8.380 nan 0.000 0.477 36 S N -0.591 115.059 115.700 -0.083 0.000 2.548 36 S HA 0.459 4.929 4.470 0.000 0.000 0.286 36 S C -0.662 173.915 174.600 -0.037 0.000 1.098 36 S CA -0.811 57.346 58.200 -0.071 0.000 0.930 36 S CB 1.249 64.455 63.200 0.010 0.000 1.070 36 S HN -0.018 nan 8.310 nan 0.000 0.480 37 Y N 1.852 122.188 120.300 0.061 0.000 2.683 37 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 37 Y C 1.198 177.153 175.900 0.092 0.000 1.245 37 Y CA 0.224 58.374 58.100 0.082 0.000 1.485 37 Y CB 0.577 39.092 38.460 0.092 0.000 1.328 37 Y HN 0.721 nan 8.280 nan 0.000 0.603 38 K N 3.768 124.352 120.400 0.306 0.000 2.336 38 K HA 0.086 4.406 4.320 0.000 0.000 0.290 38 K C -0.200 176.565 176.600 0.276 0.000 1.067 38 K CA -0.111 56.301 56.287 0.209 0.000 0.962 38 K CB 0.096 32.691 32.500 0.160 0.000 1.008 38 K HN 0.656 nan 8.250 nan 0.000 0.467 39 M N 3.666 123.377 119.600 0.186 0.000 2.576 39 M HA 0.033 4.513 4.480 0.000 0.000 0.322 39 M C -0.257 176.115 176.300 0.121 0.000 1.184 39 M CA 0.047 55.453 55.300 0.175 0.000 0.967 39 M CB 0.245 32.924 32.600 0.132 0.000 1.372 39 M HN 0.561 nan 8.290 nan 0.000 0.509 40 D N -0.981 119.464 120.400 0.074 0.000 2.525 40 D HA 0.048 4.688 4.640 0.000 0.000 0.229 40 D C 0.006 176.299 176.300 -0.012 0.000 1.202 40 D CA -0.323 53.684 54.000 0.011 0.000 0.828 40 D CB -0.463 40.318 40.800 -0.032 0.000 1.008 40 D HN 0.082 nan 8.370 nan 0.000 0.493 41 Y N 0.863 121.164 120.300 0.003 0.000 2.335 41 Y HA 0.174 4.724 4.550 -0.000 0.000 0.348 41 Y C -0.791 175.102 175.900 -0.011 0.000 1.280 41 Y CA -1.505 56.597 58.100 0.003 0.000 1.504 41 Y CB 0.045 38.511 38.460 0.010 0.000 1.366 41 Y HN -0.136 nan 8.280 nan 0.000 0.621 42 P HA -0.153 nan 4.420 nan 0.000 0.216 42 P C -0.809 176.522 177.300 0.053 0.000 1.150 42 P CA 1.682 64.830 63.100 0.080 0.000 0.843 42 P CB 0.282 32.027 31.700 0.075 0.000 0.787 43 E N -2.049 118.188 120.200 0.062 0.000 2.238 43 E HA 0.254 4.604 4.350 0.000 0.000 0.267 43 E C 0.697 177.265 176.600 -0.054 0.000 0.887 43 E CA -0.716 55.681 56.400 -0.006 0.000 0.769 43 E CB 1.208 30.905 29.700 -0.005 0.000 1.187 43 E HN -0.173 nan 8.360 nan 0.000 0.416 44 M N 0.946 120.434 119.600 -0.186 0.000 2.229 44 M HA 0.078 4.558 4.480 0.000 0.000 0.264 44 M C 0.879 176.958 176.300 -0.368 0.000 1.063 44 M CA 1.312 56.377 55.300 -0.391 0.000 1.114 44 M CB -0.854 31.248 32.600 -0.830 0.000 1.387 44 M HN 0.837 nan 8.290 nan 0.000 0.420 45 G N -0.216 108.455 108.800 -0.215 0.000 2.343 45 G HA2 0.010 3.970 3.960 0.000 0.000 0.465 45 G HA3 0.010 3.970 3.960 0.000 0.000 0.465 45 G C -1.132 173.871 174.900 0.172 0.000 1.282 45 G CA -1.036 44.085 45.100 0.035 0.000 0.996 45 G HN 0.229 nan 8.290 nan 0.000 0.521 46 L N -0.828 120.553 121.223 0.263 0.000 2.418 46 L HA 0.614 4.954 4.340 0.000 0.000 0.265 46 L C 0.577 177.430 176.870 -0.028 0.000 1.143 46 L CA -0.670 54.284 54.840 0.191 0.000 0.809 46 L CB 1.618 43.861 42.059 0.306 0.000 1.124 46 L HN 0.755 nan 8.230 nan 0.000 0.456 47 C N 4.714 123.928 119.300 -0.143 0.000 2.653 47 C HA 0.454 4.914 4.460 0.000 0.000 0.291 47 C C -0.152 174.621 174.990 -0.362 0.000 1.064 47 C CA -0.689 58.040 59.018 -0.481 0.000 1.469 47 C CB -0.669 26.733 27.740 -0.563 0.000 1.861 47 C HN 0.527 nan 8.230 nan 0.000 0.434 48 I N 6.563 126.889 120.570 -0.406 0.000 2.352 48 I HA 0.338 4.508 4.170 0.000 0.000 0.290 48 I C 0.256 176.231 176.117 -0.235 0.000 1.036 48 I CA -0.134 61.040 61.300 -0.210 0.000 1.336 48 I CB 0.867 38.827 38.000 -0.067 0.000 1.407 48 I HN 0.545 nan 8.210 nan 0.000 0.497 49 I N 7.474 127.952 120.570 -0.153 0.000 2.355 49 I HA 0.376 4.546 4.170 0.000 0.000 0.288 49 I C 0.014 176.094 176.117 -0.062 0.000 0.999 49 I CA -0.394 60.830 61.300 -0.126 0.000 1.163 49 I CB 1.435 39.371 38.000 -0.107 0.000 1.316 49 I HN 0.324 nan 8.210 nan 0.000 0.454 50 I N 5.791 126.336 120.570 -0.042 0.000 2.307 50 I HA 0.193 4.363 4.170 0.000 0.000 0.289 50 I C -0.140 175.969 176.117 -0.014 0.000 1.021 50 I CA -0.296 60.996 61.300 -0.013 0.000 1.224 50 I CB 0.958 38.969 38.000 0.019 0.000 1.376 50 I HN 0.526 nan 8.210 nan 0.000 0.470 51 N N 5.853 124.538 118.700 -0.025 0.000 2.609 51 N HA 0.218 4.958 4.740 0.000 0.000 0.234 51 N C -0.954 174.522 175.510 -0.057 0.000 1.001 51 N CA -0.435 52.598 53.050 -0.028 0.000 0.926 51 N CB 0.436 38.906 38.487 -0.028 0.000 1.130 51 N HN 0.339 nan 8.380 nan 0.000 0.510 52 N N 2.412 121.077 118.700 -0.058 0.000 2.462 52 N HA 0.133 4.873 4.740 0.000 0.000 0.242 52 N C 0.506 175.910 175.510 -0.176 0.000 1.010 52 N CA -0.126 52.807 53.050 -0.194 0.000 0.939 52 N CB 1.611 39.979 38.487 -0.199 0.000 1.127 52 N HN 0.601 nan 8.380 nan 0.000 0.509 53 K N 1.711 121.987 120.400 -0.206 0.000 2.262 53 K HA 0.209 4.529 4.320 0.000 0.000 0.200 53 K C -0.371 176.210 176.600 -0.031 0.000 1.058 53 K CA 0.372 56.629 56.287 -0.049 0.000 0.974 53 K CB 0.432 32.917 32.500 -0.025 0.000 0.910 53 K HN 0.334 nan 8.250 nan 0.000 0.484 54 N N 0.763 119.335 118.700 -0.213 0.000 2.408 54 N HA 0.227 4.967 4.740 0.000 0.000 0.280 54 N C -1.338 173.989 175.510 -0.305 0.000 1.002 54 N CA -0.235 52.764 53.050 -0.085 0.000 0.907 54 N CB 1.218 39.694 38.487 -0.018 0.000 1.161 54 N HN -0.062 nan 8.380 nan 0.000 0.488 55 F N 0.108 120.123 119.950 0.107 0.000 2.507 55 F HA 0.321 4.848 4.527 0.001 0.000 0.327 55 F C 1.240 177.153 175.800 0.188 0.000 1.068 55 F CA -0.764 57.304 58.000 0.113 0.000 0.965 55 F CB 0.817 39.877 39.000 0.100 0.000 1.192 55 F HN 0.273 nan 8.300 nan 0.000 0.476 56 H N 1.710 120.899 119.070 0.198 0.000 3.001 56 H HA -0.026 4.530 4.556 0.000 0.000 0.334 56 H C 1.222 176.621 175.328 0.119 0.000 1.034 56 H CA -0.011 56.111 56.048 0.123 0.000 1.420 56 H CB 1.071 30.895 29.762 0.103 0.000 1.405 56 H HN 0.662 nan 8.280 nan 0.000 0.593 57 K N 2.146 122.657 120.400 0.184 0.000 2.160 57 K HA -0.212 4.108 4.320 0.000 0.000 0.206 57 K C 2.044 178.706 176.600 0.102 0.000 1.047 57 K CA 1.657 58.011 56.287 0.113 0.000 0.930 57 K CB -0.017 32.520 32.500 0.063 0.000 0.720 57 K HN 0.675 nan 8.250 nan 0.000 0.450 58 S N -0.131 115.643 115.700 0.124 0.000 2.419 58 S HA -0.172 4.298 4.470 0.000 0.000 0.235 58 S C 1.980 176.638 174.600 0.096 0.000 1.019 58 S CA 1.739 60.001 58.200 0.103 0.000 0.982 58 S CB -0.928 62.345 63.200 0.122 0.000 0.789 58 S HN 0.577 nan 8.310 nan 0.000 0.490 59 T N -2.385 112.242 114.554 0.122 0.000 3.014 59 T HA 0.386 4.736 4.350 0.000 0.000 0.263 59 T C 1.811 176.511 174.700 0.001 0.000 1.078 59 T CA 0.944 63.090 62.100 0.077 0.000 1.135 59 T CB -0.819 68.115 68.868 0.110 0.000 0.895 59 T HN 1.275 nan 8.240 nan 0.000 0.480 60 G N 1.571 110.377 108.800 0.010 0.000 2.162 60 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 60 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 60 G C 0.065 174.899 174.900 -0.110 0.000 0.976 60 G CA 0.311 45.388 45.100 -0.037 0.000 0.655 60 G HN 0.598 nan 8.290 nan 0.000 0.533 61 M N 1.991 121.508 119.600 -0.139 0.000 2.235 61 M HA 0.378 4.858 4.480 0.000 0.000 0.351 61 M C 1.232 177.445 176.300 -0.145 0.000 1.178 61 M CA 0.310 55.405 55.300 -0.341 0.000 1.143 61 M CB 0.810 33.058 32.600 -0.586 0.000 1.530 61 M HN 0.387 nan 8.290 nan 0.000 0.461 62 T N -0.323 114.129 114.554 -0.170 0.000 2.874 62 T HA 0.389 4.739 4.350 0.000 0.000 0.281 62 T C 0.407 175.254 174.700 0.246 0.000 0.994 62 T CA -1.095 61.031 62.100 0.043 0.000 1.015 62 T CB 0.909 69.785 68.868 0.013 0.000 1.028 62 T HN 0.725 nan 8.240 nan 0.000 0.523 63 S N 0.965 116.804 115.700 0.230 0.000 2.585 63 S HA 0.285 4.755 4.470 0.000 0.000 0.273 63 S C 0.030 174.747 174.600 0.196 0.000 1.339 63 S CA -0.981 57.381 58.200 0.270 0.000 1.028 63 S CB 0.163 63.460 63.200 0.162 0.000 0.906 63 S HN 0.732 nan 8.310 nan 0.000 0.528 64 R N 1.950 122.552 120.500 0.170 0.000 3.070 64 R HA 0.228 4.568 4.340 0.000 0.000 0.252 64 R C 0.062 176.386 176.300 0.040 0.000 1.370 64 R CA -0.180 55.950 56.100 0.051 0.000 1.482 64 R CB 0.324 30.607 30.300 -0.028 0.000 1.220 64 R HN 0.854 nan 8.270 nan 0.000 0.622 65 S N -0.100 115.626 115.700 0.043 0.000 2.546 65 S HA 0.223 4.693 4.470 0.000 0.000 0.290 65 S C 1.352 175.962 174.600 0.018 0.000 1.290 65 S CA 0.386 58.604 58.200 0.030 0.000 1.069 65 S CB 1.188 64.405 63.200 0.029 0.000 0.846 65 S HN 0.817 nan 8.310 nan 0.000 0.495 66 G N 1.785 110.593 108.800 0.013 0.000 2.234 66 G HA2 -0.319 3.641 3.960 0.000 0.000 0.235 66 G HA3 -0.319 3.641 3.960 0.000 0.000 0.235 66 G C 0.905 175.808 174.900 0.005 0.000 0.997 66 G CA 0.591 45.696 45.100 0.008 0.000 0.623 66 G HN 1.077 nan 8.290 nan 0.000 0.514 67 T N 0.341 114.898 114.554 0.005 0.000 2.915 67 T HA -0.013 4.337 4.350 0.000 0.000 0.269 67 T C 1.956 176.656 174.700 0.000 0.000 1.071 67 T CA 2.130 64.231 62.100 0.001 0.000 1.132 67 T CB -0.341 68.527 68.868 0.000 0.000 0.878 67 T HN 0.349 nan 8.240 nan 0.000 0.479 68 D N 0.599 120.999 120.400 0.001 0.000 2.178 68 D HA -0.044 4.596 4.640 0.000 0.000 0.201 68 D C 2.177 178.477 176.300 0.001 0.000 0.980 68 D CA 0.695 54.695 54.000 -0.001 0.000 0.842 68 D CB -0.349 40.451 40.800 0.000 0.000 0.948 68 D HN 0.326 nan 8.370 nan 0.000 0.472 69 V N 1.376 121.292 119.914 0.003 0.000 2.343 69 V HA -0.209 3.911 4.120 0.000 0.000 0.247 69 V C 1.887 177.984 176.094 0.004 0.000 1.051 69 V CA 1.618 63.920 62.300 0.003 0.000 1.036 69 V CB -0.365 31.460 31.823 0.003 0.000 0.654 69 V HN 0.043 nan 8.190 nan 0.000 0.451 70 D N 0.527 120.930 120.400 0.004 0.000 2.097 70 D HA -0.109 4.531 4.640 0.000 0.000 0.195 70 D C 2.262 178.568 176.300 0.010 0.000 0.989 70 D CA 1.702 55.707 54.000 0.007 0.000 0.827 70 D CB -0.421 40.383 40.800 0.005 0.000 0.966 70 D HN 0.408 nan 8.370 nan 0.000 0.456 71 A N 0.916 123.738 122.820 0.004 0.000 1.908 71 A HA -0.090 4.230 4.320 0.000 0.000 0.218 71 A C 2.289 179.879 177.584 0.009 0.000 1.181 71 A CA 2.430 54.467 52.037 0.001 0.000 0.627 71 A CB -0.770 18.226 19.000 -0.007 0.000 0.818 71 A HN 0.245 nan 8.150 nan 0.000 0.445 72 A N -0.057 122.768 122.820 0.009 0.000 1.898 72 A HA -0.189 4.131 4.320 0.000 0.000 0.216 72 A C 2.050 179.644 177.584 0.017 0.000 1.181 72 A CA 1.898 53.941 52.037 0.011 0.000 0.620 72 A CB -0.652 18.352 19.000 0.007 0.000 0.819 72 A HN 0.541 nan 8.150 nan 0.000 0.442 73 N N 0.306 119.014 118.700 0.015 0.000 2.104 73 N HA -0.107 4.633 4.740 0.000 0.000 0.190 73 N C 1.617 177.144 175.510 0.029 0.000 1.024 73 N CA 1.617 54.674 53.050 0.012 0.000 0.853 73 N CB -0.460 38.031 38.487 0.006 0.000 1.008 73 N HN 0.488 nan 8.380 nan 0.000 0.424 74 L N 0.323 121.580 121.223 0.057 0.000 2.046 74 L HA -0.092 4.248 4.340 0.000 0.000 0.208 74 L C 2.678 179.653 176.870 0.175 0.000 1.077 74 L CA 1.012 55.937 54.840 0.142 0.000 0.747 74 L CB -0.351 41.778 42.059 0.117 0.000 0.896 74 L HN 0.188 nan 8.230 nan 0.000 0.432 75 R N 0.236 120.790 120.500 0.089 0.000 2.083 75 R HA -0.247 4.093 4.340 0.000 0.000 0.237 75 R C 2.269 178.619 176.300 0.083 0.000 1.137 75 R CA 1.900 58.047 56.100 0.079 0.000 0.951 75 R CB -0.066 30.257 30.300 0.038 0.000 0.851 75 R HN 0.225 nan 8.270 nan 0.000 0.434 76 E N -0.393 119.837 120.200 0.049 0.000 2.047 76 E HA -0.114 4.236 4.350 0.000 0.000 0.191 76 E C 1.656 178.262 176.600 0.009 0.000 0.987 76 E CA 2.221 58.638 56.400 0.027 0.000 0.799 76 E CB -0.274 29.431 29.700 0.009 0.000 0.752 76 E HN 0.291 nan 8.360 nan 0.000 0.449 77 T N -0.066 114.475 114.554 -0.022 0.000 2.652 77 T HA -0.136 4.214 4.350 0.000 0.000 0.267 77 T C 1.448 176.026 174.700 -0.203 0.000 1.039 77 T CA 1.627 63.642 62.100 -0.142 0.000 1.153 77 T CB -0.521 68.206 68.868 -0.235 0.000 0.863 77 T HN 0.154 nan 8.240 nan 0.000 0.428 78 F N 1.067 120.998 119.950 -0.033 0.000 2.407 78 F HA 0.152 4.679 4.527 -0.000 0.000 0.299 78 F C 2.493 178.347 175.800 0.090 0.000 1.097 78 F CA 0.391 58.386 58.000 -0.010 0.000 1.422 78 F CB -0.281 38.635 39.000 -0.140 0.000 1.067 78 F HN -0.017 nan 8.300 nan 0.000 0.539 79 R N 0.888 121.498 120.500 0.183 0.000 2.081 79 R HA -0.176 4.164 4.340 0.000 0.000 0.235 79 R C 1.618 177.974 176.300 0.094 0.000 1.131 79 R CA 2.061 58.239 56.100 0.130 0.000 0.960 79 R CB -0.555 29.792 30.300 0.078 0.000 0.856 79 R HN 0.310 nan 8.270 nan 0.000 0.436 80 N N -0.058 118.673 118.700 0.051 0.000 2.453 80 N HA -0.069 4.671 4.740 0.000 0.000 0.183 80 N C 1.069 176.600 175.510 0.034 0.000 1.041 80 N CA 0.455 53.518 53.050 0.023 0.000 0.900 80 N CB 0.117 38.597 38.487 -0.011 0.000 0.961 80 N HN 0.249 nan 8.380 nan 0.000 0.443 81 L N 0.498 121.771 121.223 0.084 0.000 2.592 81 L HA 0.164 4.504 4.340 0.000 0.000 0.227 81 L C 0.129 177.077 176.870 0.131 0.000 1.127 81 L CA 0.037 54.958 54.840 0.134 0.000 0.884 81 L CB 0.157 42.355 42.059 0.232 0.000 1.065 81 L HN 0.042 nan 8.230 nan 0.000 0.457 82 K N -1.814 118.648 120.400 0.104 0.000 3.291 82 K HA -0.201 4.119 4.320 0.000 0.000 0.290 82 K C -0.725 175.857 176.600 -0.030 0.000 1.235 82 K CA 0.771 57.072 56.287 0.023 0.000 0.848 82 K CB -2.658 29.820 32.500 -0.037 0.000 1.295 82 K HN 0.206 nan 8.250 nan 0.000 0.497 83 Y N 1.227 121.574 120.300 0.080 0.000 2.307 83 Y HA 0.219 4.769 4.550 -0.000 0.000 0.324 83 Y C 1.276 177.198 175.900 0.037 0.000 1.238 83 Y CA -0.430 57.709 58.100 0.065 0.000 1.280 83 Y CB 0.837 39.355 38.460 0.097 0.000 1.248 83 Y HN 0.051 nan 8.280 nan 0.000 0.508 84 E N 2.481 122.775 120.200 0.158 0.000 1.941 84 E HA 0.282 4.632 4.350 0.000 0.000 0.275 84 E C -1.410 175.240 176.600 0.085 0.000 1.113 84 E CA -0.329 56.127 56.400 0.093 0.000 0.878 84 E CB 0.248 29.987 29.700 0.065 0.000 1.070 84 E HN 0.393 nan 8.360 nan 0.000 0.399 85 V N 5.687 125.643 119.914 0.071 0.000 2.461 85 V HA 0.287 4.407 4.120 0.000 0.000 0.275 85 V C 0.312 176.408 176.094 0.004 0.000 1.047 85 V CA -0.177 62.134 62.300 0.019 0.000 0.955 85 V CB 0.978 32.822 31.823 0.036 0.000 0.988 85 V HN 0.612 nan 8.190 nan 0.000 0.471 86 R N 3.600 124.088 120.500 -0.021 0.000 2.476 86 R HA 0.431 4.771 4.340 0.000 0.000 0.305 86 R C -0.779 175.506 176.300 -0.026 0.000 0.965 86 R CA -0.635 55.460 56.100 -0.009 0.000 0.867 86 R CB 1.722 32.028 30.300 0.009 0.000 1.176 86 R HN 0.754 nan 8.270 nan 0.000 0.447 87 N N 1.420 120.110 118.700 -0.017 0.000 2.417 87 N HA 0.289 5.029 4.740 0.000 0.000 0.300 87 N C -1.199 174.302 175.510 -0.015 0.000 1.102 87 N CA -0.479 52.557 53.050 -0.022 0.000 0.886 87 N CB 0.969 39.446 38.487 -0.018 0.000 1.203 87 N HN 0.174 nan 8.380 nan 0.000 0.496 88 K N 2.027 122.417 120.400 -0.017 0.000 2.482 88 K HA 0.421 4.741 4.320 0.000 0.000 0.251 88 K C -1.356 175.230 176.600 -0.024 0.000 0.936 88 K CA -0.739 55.539 56.287 -0.014 0.000 0.791 88 K CB 1.453 33.950 32.500 -0.005 0.000 1.213 88 K HN 0.641 nan 8.250 nan 0.000 0.428 89 N N 1.732 120.415 118.700 -0.028 0.000 2.370 89 N HA 0.198 4.938 4.740 0.000 0.000 0.303 89 N C -1.063 174.410 175.510 -0.062 0.000 1.103 89 N CA -0.394 52.630 53.050 -0.045 0.000 0.848 89 N CB 1.121 39.586 38.487 -0.038 0.000 1.235 89 N HN 0.451 nan 8.380 nan 0.000 0.496 90 D N 0.881 121.215 120.400 -0.111 0.000 2.890 90 D HA -0.182 4.458 4.640 0.000 0.000 0.226 90 D C -0.457 175.780 176.300 -0.106 0.000 1.207 90 D CA 0.870 54.773 54.000 -0.162 0.000 0.764 90 D CB -0.811 39.911 40.800 -0.131 0.000 0.948 90 D HN 0.384 nan 8.370 nan 0.000 0.404 91 L N 0.477 121.645 121.223 -0.092 0.000 2.325 91 L HA 0.357 4.697 4.340 0.000 0.000 0.279 91 L C 1.642 178.478 176.870 -0.057 0.000 1.054 91 L CA -0.752 54.061 54.840 -0.046 0.000 0.804 91 L CB 1.417 43.468 42.059 -0.014 0.000 1.200 91 L HN 0.143 nan 8.230 nan 0.000 0.436 92 T N -1.306 113.226 114.554 -0.037 0.000 2.754 92 T HA 0.149 4.499 4.350 0.000 0.000 0.286 92 T C 1.261 175.959 174.700 -0.003 0.000 0.997 92 T CA -0.568 61.503 62.100 -0.048 0.000 0.982 92 T CB 0.712 69.574 68.868 -0.010 0.000 1.027 92 T HN 0.765 nan 8.240 nan 0.000 0.529 93 R N 0.543 121.046 120.500 0.006 0.000 2.120 93 R HA -0.112 4.228 4.340 0.000 0.000 0.234 93 R C 1.667 177.986 176.300 0.031 0.000 1.123 93 R CA 1.495 57.608 56.100 0.020 0.000 0.975 93 R CB -0.583 29.723 30.300 0.010 0.000 0.866 93 R HN 0.633 nan 8.270 nan 0.000 0.446 94 E N 1.439 121.657 120.200 0.029 0.000 2.072 94 E HA -0.130 4.220 4.350 0.000 0.000 0.191 94 E C 1.868 178.487 176.600 0.032 0.000 0.985 94 E CA 1.625 58.046 56.400 0.034 0.000 0.801 94 E CB -0.070 29.649 29.700 0.032 0.000 0.750 94 E HN 0.535 nan 8.360 nan 0.000 0.452 95 E N 0.187 120.402 120.200 0.025 0.000 2.150 95 E HA -0.129 4.221 4.350 0.000 0.000 0.193 95 E C 2.075 178.691 176.600 0.027 0.000 0.985 95 E CA 0.671 57.083 56.400 0.020 0.000 0.814 95 E CB -0.120 29.589 29.700 0.015 0.000 0.752 95 E HN 0.268 nan 8.360 nan 0.000 0.466 96 I N 0.643 121.237 120.570 0.041 0.000 2.142 96 I HA -0.262 3.908 4.170 0.000 0.000 0.240 96 I C 2.339 178.509 176.117 0.087 0.000 1.078 96 I CA 0.904 62.243 61.300 0.066 0.000 1.343 96 I CB -0.214 37.831 38.000 0.075 0.000 1.046 96 I HN -0.001 nan 8.210 nan 0.000 0.405 97 V N 0.668 120.640 119.914 0.096 0.000 2.343 97 V HA -0.305 3.815 4.120 0.000 0.000 0.247 97 V C 2.474 178.567 176.094 -0.000 0.000 1.051 97 V CA 2.120 64.505 62.300 0.142 0.000 1.036 97 V CB -0.697 31.226 31.823 0.167 0.000 0.654 97 V HN 0.497 nan 8.190 nan 0.000 0.451 98 E N -0.081 120.110 120.200 -0.014 0.000 2.077 98 E HA -0.258 4.092 4.350 0.000 0.000 0.193 98 E C 2.206 178.745 176.600 -0.102 0.000 0.989 98 E CA 1.515 57.873 56.400 -0.070 0.000 0.800 98 E CB -0.112 29.570 29.700 -0.030 0.000 0.746 98 E HN 0.448 nan 8.360 nan 0.000 0.452 99 L N 0.740 121.939 121.223 -0.040 0.000 1.994 99 L HA -0.207 4.134 4.340 0.000 0.000 0.208 99 L C 2.280 179.137 176.870 -0.021 0.000 1.071 99 L CA 1.807 56.640 54.840 -0.012 0.000 0.745 99 L CB -0.486 41.595 42.059 0.036 0.000 0.892 99 L HN 0.205 nan 8.230 nan 0.000 0.431 100 M N -0.644 118.952 119.600 -0.007 0.000 2.117 100 M HA -0.197 4.283 4.480 0.000 0.000 0.262 100 M C 2.469 178.492 176.300 -0.461 0.000 1.065 100 M CA 1.707 57.027 55.300 0.034 0.000 1.114 100 M CB -1.305 31.455 32.600 0.268 0.000 1.361 100 M HN 0.379 nan 8.290 nan 0.000 0.408 101 R N 0.542 120.498 120.500 -0.906 0.000 2.070 101 R HA -0.183 4.157 4.340 0.000 0.000 0.233 101 R C 1.640 177.613 176.300 -0.545 0.000 1.137 101 R CA 2.044 57.422 56.100 -1.202 0.000 0.945 101 R CB -0.146 29.596 30.300 -0.931 0.000 0.845 101 R HN 0.246 nan 8.270 nan 0.000 0.430 102 D N -0.003 120.209 120.400 -0.313 0.000 2.104 102 D HA -0.148 4.492 4.640 0.000 0.000 0.194 102 D C 1.978 178.203 176.300 -0.126 0.000 0.994 102 D CA 1.393 55.289 54.000 -0.173 0.000 0.830 102 D CB -0.322 40.417 40.800 -0.102 0.000 0.959 102 D HN 0.100 nan 8.370 nan 0.000 0.452 103 V N 1.286 121.160 119.914 -0.067 0.000 2.332 103 V HA -0.238 3.882 4.120 0.000 0.000 0.248 103 V C 2.533 178.655 176.094 0.047 0.000 1.055 103 V CA 2.030 64.367 62.300 0.061 0.000 1.038 103 V CB -0.722 31.246 31.823 0.242 0.000 0.651 103 V HN 0.294 nan 8.190 nan 0.000 0.450 104 S N -0.313 115.229 115.700 -0.264 0.000 2.474 104 S HA -0.152 4.318 4.470 0.000 0.000 0.235 104 S C 1.706 176.179 174.600 -0.211 0.000 0.997 104 S CA 1.069 58.951 58.200 -0.529 0.000 0.949 104 S CB -0.370 62.173 63.200 -1.095 0.000 0.766 104 S HN 0.660 nan 8.310 nan 0.000 0.517 105 K N 0.842 121.145 120.400 -0.162 0.000 2.404 105 K HA 0.242 4.562 4.320 0.000 0.000 0.194 105 K C 0.338 176.895 176.600 -0.072 0.000 1.023 105 K CA 0.020 56.244 56.287 -0.105 0.000 1.094 105 K CB 0.244 32.672 32.500 -0.120 0.000 0.841 105 K HN 0.557 nan 8.250 nan 0.000 0.523 106 E N 1.352 121.503 120.200 -0.081 0.000 2.371 106 E HA -0.023 4.327 4.350 0.000 0.000 0.257 106 E C -0.546 175.923 176.600 -0.218 0.000 1.134 106 E CA -0.241 56.046 56.400 -0.189 0.000 0.919 106 E CB 0.581 30.088 29.700 -0.321 0.000 1.025 106 E HN -0.040 nan 8.360 nan 0.000 0.438 107 D N 0.958 121.230 120.400 -0.213 0.000 2.365 107 D HA 0.018 4.658 4.640 0.000 0.000 0.237 107 D C -0.119 176.058 176.300 -0.205 0.000 1.190 107 D CA 0.059 53.981 54.000 -0.129 0.000 0.867 107 D CB 0.245 41.000 40.800 -0.074 0.000 1.050 107 D HN 0.433 nan 8.370 nan 0.000 0.491 108 H N 2.362 121.410 119.070 -0.036 0.000 2.519 108 H HA 0.094 4.650 4.556 0.000 0.000 0.289 108 H C 1.442 176.720 175.328 -0.083 0.000 1.040 108 H CA -0.115 55.905 56.048 -0.045 0.000 1.165 108 H CB 0.543 30.280 29.762 -0.042 0.000 1.462 108 H HN 0.316 nan 8.280 nan 0.000 0.555 109 S N 0.964 116.680 115.700 0.026 0.000 2.387 109 S HA -0.150 4.320 4.470 0.000 0.000 0.230 109 S C 1.762 176.360 174.600 -0.003 0.000 1.035 109 S CA 1.379 59.585 58.200 0.010 0.000 1.014 109 S CB 0.017 63.240 63.200 0.039 0.000 0.836 109 S HN 0.470 nan 8.310 nan 0.000 0.466 110 K N 0.365 120.777 120.400 0.020 0.000 2.410 110 K HA 0.183 4.504 4.320 0.000 0.000 0.200 110 K C 0.026 176.644 176.600 0.029 0.000 1.023 110 K CA 0.041 56.383 56.287 0.093 0.000 1.149 110 K CB 0.380 32.929 32.500 0.082 0.000 0.859 110 K HN 0.182 nan 8.250 nan 0.000 0.514 111 R N -0.275 120.156 120.500 -0.115 0.000 2.460 111 R HA 0.232 4.572 4.340 0.000 0.000 0.303 111 R C 0.573 176.667 176.300 -0.343 0.000 0.968 111 R CA -0.312 55.723 56.100 -0.108 0.000 0.889 111 R CB 1.606 31.927 30.300 0.034 0.000 1.123 111 R HN -0.075 nan 8.270 nan 0.000 0.455 112 S N 0.310 115.903 115.700 -0.178 0.000 2.414 112 S HA -0.055 4.415 4.470 0.000 0.000 0.227 112 S C 0.659 175.194 174.600 -0.108 0.000 1.022 112 S CA 0.973 59.096 58.200 -0.129 0.000 0.958 112 S CB 0.098 63.360 63.200 0.104 0.000 0.797 112 S HN 0.795 nan 8.310 nan 0.000 0.493 113 S N -0.470 115.204 115.700 -0.043 0.000 2.757 113 S HA 0.733 5.203 4.470 0.000 0.000 0.285 113 S C -1.643 173.033 174.600 0.126 0.000 1.196 113 S CA -0.922 57.283 58.200 0.008 0.000 0.856 113 S CB 1.368 64.598 63.200 0.049 0.000 1.212 113 S HN 0.147 nan 8.310 nan 0.000 0.516 114 F N 0.511 120.393 119.950 -0.114 0.000 2.574 114 F HA 0.761 5.288 4.527 -0.000 0.000 0.313 114 F C -1.820 173.762 175.800 -0.364 0.000 1.130 114 F CA -0.596 57.279 58.000 -0.208 0.000 0.936 114 F CB 1.865 40.653 39.000 -0.354 0.000 1.219 114 F HN 0.605 nan 8.300 nan 0.000 0.445 115 V N 4.938 124.047 119.914 -1.342 0.000 2.656 115 V HA 0.530 4.650 4.120 0.000 0.000 0.307 115 V C -1.125 174.015 176.094 -1.590 0.000 1.051 115 V CA -0.890 60.621 62.300 -1.314 0.000 0.893 115 V CB 1.684 32.817 31.823 -1.150 0.000 0.999 115 V HN 1.003 nan 8.190 nan 0.000 0.426 116 C N 5.634 124.138 119.300 -1.326 0.000 2.397 116 C HA 0.820 5.280 4.460 0.000 0.000 0.325 116 C C -0.686 173.988 174.990 -0.528 0.000 1.201 116 C CA -0.193 58.286 59.018 -0.899 0.000 1.377 116 C CB 0.672 27.927 27.740 -0.808 0.000 2.038 116 C HN 0.721 nan 8.230 nan 0.000 0.457 117 V N 7.444 127.136 119.914 -0.370 0.000 2.417 117 V HA 0.495 4.615 4.120 0.000 0.000 0.291 117 V C -0.240 175.799 176.094 -0.091 0.000 1.024 117 V CA -0.362 61.809 62.300 -0.215 0.000 0.861 117 V CB 1.503 33.189 31.823 -0.227 0.000 0.985 117 V HN 0.771 nan 8.190 nan 0.000 0.436 118 L N 6.309 127.522 121.223 -0.017 0.000 2.298 118 L HA 0.599 4.939 4.340 0.000 0.000 0.284 118 L C -0.802 176.088 176.870 0.033 0.000 1.013 118 L CA -0.357 54.502 54.840 0.032 0.000 0.824 118 L CB 1.428 43.536 42.059 0.081 0.000 1.221 118 L HN 0.444 nan 8.230 nan 0.000 0.418 119 L N 3.369 124.611 121.223 0.032 0.000 2.345 119 L HA 0.689 5.029 4.340 0.000 0.000 0.274 119 L C -0.100 176.809 176.870 0.064 0.000 0.999 119 L CA -0.016 54.843 54.840 0.032 0.000 0.849 119 L CB 1.567 43.631 42.059 0.009 0.000 1.220 119 L HN 0.672 nan 8.230 nan 0.000 0.422 120 S N 0.314 116.064 115.700 0.084 0.000 2.669 120 S HA 0.412 4.882 4.470 0.000 0.000 0.266 120 S C -1.259 173.388 174.600 0.079 0.000 1.149 120 S CA -0.732 57.563 58.200 0.159 0.000 0.842 120 S CB 1.087 64.461 63.200 0.291 0.000 1.160 120 S HN 0.586 nan 8.310 nan 0.000 0.487 121 H N 0.117 119.276 119.070 0.149 0.000 2.607 121 H HA 0.629 5.185 4.556 0.000 0.000 0.367 121 H C 0.645 176.086 175.328 0.190 0.000 1.181 121 H CA 0.872 56.886 56.048 -0.057 0.000 1.402 121 H CB 1.003 30.472 29.762 -0.488 0.000 1.474 121 H HN 0.925 nan 8.280 nan 0.000 0.596 122 G N 0.246 109.228 108.800 0.303 0.000 2.495 122 G HA2 0.403 4.363 3.960 0.000 0.000 0.294 122 G HA3 0.403 4.363 3.960 0.000 0.000 0.294 122 G C -1.339 173.736 174.900 0.292 0.000 1.397 122 G CA -0.695 44.668 45.100 0.438 0.000 0.790 122 G HN 0.518 nan 8.290 nan 0.000 0.486 123 E N -0.875 119.484 120.200 0.265 0.000 2.459 123 E HA 0.388 4.738 4.350 0.000 0.000 0.275 123 E C -1.175 175.481 176.600 0.093 0.000 0.987 123 E CA -1.038 55.457 56.400 0.158 0.000 0.828 123 E CB 2.083 31.892 29.700 0.181 0.000 1.428 123 E HN 0.413 nan 8.360 nan 0.000 0.457 124 E N 0.175 120.410 120.200 0.058 0.000 2.493 124 E HA 0.130 4.480 4.350 0.000 0.000 0.255 124 E C 0.688 177.298 176.600 0.017 0.000 0.999 124 E CA 1.657 58.077 56.400 0.033 0.000 0.934 124 E CB -0.173 29.539 29.700 0.021 0.000 0.940 124 E HN 0.730 nan 8.360 nan 0.000 0.473 125 G N 3.932 112.736 108.800 0.006 0.000 2.168 125 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 125 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 125 G C 0.231 175.111 174.900 -0.034 0.000 0.977 125 G CA 0.434 45.524 45.100 -0.018 0.000 0.659 125 G HN 0.501 nan 8.290 nan 0.000 0.533 126 I N -0.319 120.239 120.570 -0.020 0.000 2.647 126 I HA 0.684 4.854 4.170 0.000 0.000 0.295 126 I C -0.724 175.375 176.117 -0.029 0.000 1.078 126 I CA -1.283 59.969 61.300 -0.080 0.000 1.048 126 I CB 2.013 39.919 38.000 -0.157 0.000 1.239 126 I HN 0.024 nan 8.210 nan 0.000 0.421 127 I N 4.887 125.409 120.570 -0.081 0.000 2.545 127 I HA 0.487 4.657 4.170 0.000 0.000 0.292 127 I C -1.355 174.742 176.117 -0.034 0.000 1.040 127 I CA -0.317 61.014 61.300 0.052 0.000 1.068 127 I CB 1.559 39.603 38.000 0.074 0.000 1.251 127 I HN 0.195 nan 8.210 nan 0.000 0.424 128 F N 5.379 125.411 119.950 0.136 0.000 2.408 128 F HA 0.659 5.186 4.527 -0.000 0.000 0.344 128 F C 1.099 177.045 175.800 0.242 0.000 1.112 128 F CA -0.099 58.008 58.000 0.180 0.000 1.096 128 F CB 1.329 40.443 39.000 0.189 0.000 1.129 128 F HN 0.549 nan 8.300 nan 0.000 0.486 129 G N 0.393 109.356 108.800 0.271 0.000 2.588 129 G HA2 0.315 4.275 3.960 0.000 0.000 0.281 129 G HA3 0.315 4.275 3.960 0.000 0.000 0.281 129 G C 0.848 175.881 174.900 0.221 0.000 1.236 129 G CA -0.052 45.145 45.100 0.161 0.000 0.969 129 G HN 0.686 nan 8.290 nan 0.000 0.504 130 T N -1.999 112.526 114.554 -0.048 0.000 3.072 130 T HA -0.105 4.245 4.350 0.000 0.000 0.266 130 T C 1.208 175.747 174.700 -0.268 0.000 1.127 130 T CA 1.317 63.297 62.100 -0.200 0.000 1.107 130 T CB -0.137 68.471 68.868 -0.435 0.000 0.910 130 T HN 0.580 nan 8.240 nan 0.000 0.513 131 N N 0.698 119.277 118.700 -0.202 0.000 2.241 131 N HA 0.402 5.142 4.740 0.000 0.000 0.238 131 N C 0.440 175.998 175.510 0.081 0.000 1.244 131 N CA 0.084 53.067 53.050 -0.112 0.000 0.880 131 N CB 0.808 39.219 38.487 -0.127 0.000 1.179 131 N HN 0.617 nan 8.380 nan 0.000 0.513 132 G N 0.609 109.513 108.800 0.175 0.000 2.353 132 G HA2 0.148 4.108 3.960 0.000 0.000 0.308 132 G HA3 0.148 4.108 3.960 0.000 0.000 0.308 132 G C -3.604 171.325 174.900 0.048 0.000 1.418 132 G CA -0.911 44.297 45.100 0.181 0.000 0.966 132 G HN 0.017 nan 8.290 nan 0.000 0.638 133 P HA 0.543 nan 4.420 nan 0.000 0.274 133 P C -0.632 176.484 177.300 -0.306 0.000 1.231 133 P CA -0.285 62.404 63.100 -0.684 0.000 0.790 133 P CB 1.876 33.037 31.700 -0.899 0.000 0.951 134 V N 2.003 121.748 119.914 -0.281 0.000 2.623 134 V HA 0.173 4.293 4.120 0.000 0.000 0.304 134 V C -0.276 175.742 176.094 -0.127 0.000 1.054 134 V CA -0.638 61.585 62.300 -0.129 0.000 0.882 134 V CB 1.699 33.497 31.823 -0.042 0.000 1.002 134 V HN 0.446 nan 8.190 nan 0.000 0.424 135 D N 3.258 123.597 120.400 -0.100 0.000 2.425 135 D HA 0.190 4.830 4.640 0.000 0.000 0.247 135 D C 1.253 177.510 176.300 -0.072 0.000 1.147 135 D CA 0.164 54.109 54.000 -0.092 0.000 0.879 135 D CB 1.524 42.273 40.800 -0.085 0.000 1.179 135 D HN 0.386 nan 8.370 nan 0.000 0.456 136 L N 2.382 123.562 121.223 -0.071 0.000 2.079 136 L HA -0.229 4.111 4.340 0.000 0.000 0.210 136 L C 2.196 178.998 176.870 -0.113 0.000 1.081 136 L CA 1.096 55.891 54.840 -0.074 0.000 0.752 136 L CB -0.251 41.763 42.059 -0.075 0.000 0.896 136 L HN 0.288 nan 8.230 nan 0.000 0.433 137 K N 0.765 121.097 120.400 -0.113 0.000 2.147 137 K HA -0.214 4.106 4.320 0.000 0.000 0.205 137 K C 2.057 178.561 176.600 -0.159 0.000 1.049 137 K CA 1.424 57.632 56.287 -0.133 0.000 0.936 137 K CB -0.103 32.331 32.500 -0.110 0.000 0.722 137 K HN 0.082 nan 8.250 nan 0.000 0.446 138 K N 0.008 120.320 120.400 -0.146 0.000 2.097 138 K HA -0.057 4.263 4.320 0.000 0.000 0.205 138 K C 1.898 178.365 176.600 -0.220 0.000 1.050 138 K CA 1.355 57.514 56.287 -0.214 0.000 0.938 138 K CB -0.064 32.359 32.500 -0.128 0.000 0.718 138 K HN 0.125 nan 8.250 nan 0.000 0.442 139 I N 0.838 121.402 120.570 -0.010 0.000 2.202 139 I HA -0.243 3.927 4.170 0.000 0.000 0.242 139 I C 2.410 178.685 176.117 0.263 0.000 1.091 139 I CA 1.675 63.113 61.300 0.230 0.000 1.368 139 I CB -0.514 37.606 38.000 0.201 0.000 1.058 139 I HN 0.366 nan 8.210 nan 0.000 0.410 140 T N -1.843 112.682 114.554 -0.050 0.000 2.951 140 T HA -0.066 4.284 4.350 0.000 0.000 0.268 140 T C 1.681 176.406 174.700 0.042 0.000 1.073 140 T CA 0.895 62.917 62.100 -0.131 0.000 1.134 140 T CB -0.427 68.158 68.868 -0.471 0.000 0.884 140 T HN 0.177 nan 8.240 nan 0.000 0.479 141 N N 1.151 119.783 118.700 -0.114 0.000 2.205 141 N HA -0.009 4.731 4.740 0.000 0.000 0.186 141 N C 1.264 176.685 175.510 -0.149 0.000 1.015 141 N CA 0.853 53.800 53.050 -0.172 0.000 0.862 141 N CB -0.647 37.658 38.487 -0.304 0.000 0.986 141 N HN 0.420 nan 8.380 nan 0.000 0.429 142 F N -0.226 119.674 119.950 -0.083 0.000 2.250 142 F HA -0.081 4.446 4.527 0.001 0.000 0.301 142 F C 1.367 176.854 175.800 -0.521 0.000 1.077 142 F CA 0.756 58.559 58.000 -0.328 0.000 1.348 142 F CB -0.538 38.163 39.000 -0.498 0.000 1.040 142 F HN -0.008 nan 8.300 nan 0.000 0.509 143 F N -0.797 119.224 119.950 0.119 0.000 2.664 143 F HA 0.226 4.753 4.527 -0.000 0.000 0.303 143 F C 1.139 176.947 175.800 0.013 0.000 1.092 143 F CA -0.572 57.444 58.000 0.028 0.000 1.305 143 F CB -0.442 38.606 39.000 0.080 0.000 1.054 143 F HN -0.387 nan 8.300 nan 0.000 0.565 144 R N 0.207 120.771 120.500 0.106 0.000 2.758 144 R HA 0.013 4.353 4.340 0.000 0.000 0.263 144 R C 1.809 178.138 176.300 0.048 0.000 1.010 144 R CA 0.533 56.669 56.100 0.059 0.000 1.114 144 R CB 0.098 30.401 30.300 0.006 0.000 0.985 144 R HN 0.358 nan 8.270 nan 0.000 0.439 145 G N 1.418 110.246 108.800 0.047 0.000 2.485 145 G HA2 -0.292 3.668 3.960 0.000 0.000 0.221 145 G HA3 -0.292 3.668 3.960 0.000 0.000 0.221 145 G C 0.774 175.688 174.900 0.023 0.000 1.115 145 G CA 1.190 46.314 45.100 0.040 0.000 0.751 145 G HN 0.826 nan 8.290 nan 0.000 0.567 146 D N -0.606 119.802 120.400 0.013 0.000 2.360 146 D HA 0.046 4.686 4.640 0.000 0.000 0.210 146 D C 2.113 178.409 176.300 -0.005 0.000 1.047 146 D CA -0.022 53.981 54.000 0.004 0.000 0.854 146 D CB -0.213 40.587 40.800 0.000 0.000 0.936 146 D HN 0.330 nan 8.370 nan 0.000 0.514 147 R N -0.762 119.731 120.500 -0.011 0.000 2.279 147 R HA 0.233 4.574 4.340 0.000 0.000 0.195 147 R C 0.145 176.420 176.300 -0.043 0.000 0.905 147 R CA 0.096 56.181 56.100 -0.025 0.000 1.044 147 R CB 0.694 30.974 30.300 -0.032 0.000 1.056 147 R HN 0.092 nan 8.270 nan 0.000 0.535 148 C N 2.350 121.626 119.300 -0.040 0.000 3.002 148 C HA 0.370 4.831 4.460 0.000 0.000 0.248 148 C C 1.286 176.267 174.990 -0.014 0.000 1.153 148 C CA -0.841 58.144 59.018 -0.055 0.000 1.502 148 C CB 0.057 27.728 27.740 -0.115 0.000 1.805 148 C HN 0.335 nan 8.230 nan 0.000 0.450 149 R N 1.778 122.278 120.500 -0.001 0.000 2.120 149 R HA -0.077 4.263 4.340 0.000 0.000 0.234 149 R C 2.167 178.479 176.300 0.021 0.000 1.123 149 R CA 1.651 57.759 56.100 0.013 0.000 0.975 149 R CB -0.841 29.468 30.300 0.014 0.000 0.866 149 R HN 0.838 nan 8.270 nan 0.000 0.446 150 S N -0.030 115.689 115.700 0.031 0.000 2.603 150 S HA 0.057 4.527 4.470 0.000 0.000 0.229 150 S C 1.688 176.295 174.600 0.013 0.000 0.972 150 S CA 0.465 58.691 58.200 0.044 0.000 0.935 150 S CB -0.104 63.152 63.200 0.094 0.000 0.769 150 S HN 0.234 nan 8.310 nan 0.000 0.536 151 L N 0.882 122.093 121.223 -0.020 0.000 2.858 151 L HA 0.224 4.564 4.340 0.000 0.000 0.251 151 L C 0.032 176.896 176.870 -0.010 0.000 1.149 151 L CA -0.166 54.639 54.840 -0.058 0.000 0.955 151 L CB 0.199 42.184 42.059 -0.123 0.000 1.289 151 L HN 0.159 nan 8.230 nan 0.000 0.542 152 T N 0.596 115.159 114.554 0.015 0.000 2.902 152 T HA 0.245 4.595 4.350 0.000 0.000 0.301 152 T C 1.232 175.969 174.700 0.061 0.000 1.012 152 T CA 1.101 63.226 62.100 0.041 0.000 1.151 152 T CB 0.903 69.796 68.868 0.042 0.000 0.946 152 T HN 0.565 nan 8.240 nan 0.000 0.542 153 G N 2.899 111.753 108.800 0.090 0.000 2.179 153 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 153 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 153 G C 0.041 175.042 174.900 0.168 0.000 0.977 153 G CA 0.163 45.352 45.100 0.147 0.000 0.641 153 G HN 0.665 nan 8.290 nan 0.000 0.533 154 K N 1.352 121.775 120.400 0.038 0.000 2.156 154 K HA 0.527 4.847 4.320 0.000 0.000 0.254 154 K C -2.490 173.961 176.600 -0.248 0.000 0.950 154 K CA -2.058 54.165 56.287 -0.106 0.000 0.849 154 K CB 2.333 34.766 32.500 -0.111 0.000 1.100 154 K HN 0.019 nan 8.250 nan 0.000 0.434 155 P HA 0.052 nan 4.420 nan 0.000 0.271 155 P C -1.305 175.892 177.300 -0.172 0.000 1.220 155 P CA -0.077 62.740 63.100 -0.470 0.000 0.768 155 P CB 0.538 31.814 31.700 -0.706 0.000 0.848 156 K N 3.763 124.129 120.400 -0.057 0.000 2.449 156 K HA 0.450 4.770 4.320 0.000 0.000 0.257 156 K C -0.375 176.213 176.600 -0.020 0.000 0.989 156 K CA -0.529 55.766 56.287 0.013 0.000 0.916 156 K CB 1.143 33.754 32.500 0.186 0.000 1.136 156 K HN 0.430 nan 8.250 nan 0.000 0.439 157 L N 3.802 124.863 121.223 -0.270 0.000 2.296 157 L HA 0.524 4.864 4.340 0.000 0.000 0.286 157 L C -0.741 175.796 176.870 -0.555 0.000 1.023 157 L CA -0.802 53.881 54.840 -0.262 0.000 0.812 157 L CB 0.441 42.352 42.059 -0.247 0.000 1.223 157 L HN 0.408 nan 8.230 nan 0.000 0.421 158 F N 3.800 123.662 119.950 -0.147 0.000 2.403 158 F HA 0.503 5.030 4.527 0.001 0.000 0.355 158 F C 0.142 175.879 175.800 -0.105 0.000 1.119 158 F CA -0.405 57.509 58.000 -0.144 0.000 1.007 158 F CB 1.442 40.394 39.000 -0.081 0.000 1.194 158 F HN 0.257 nan 8.300 nan 0.000 0.443 159 I N 5.410 125.953 120.570 -0.044 0.000 2.321 159 I HA 0.389 4.559 4.170 0.000 0.000 0.291 159 I C -0.525 175.601 176.117 0.014 0.000 0.998 159 I CA -0.346 60.942 61.300 -0.020 0.000 1.227 159 I CB 1.042 39.000 38.000 -0.069 0.000 1.368 159 I HN 0.420 nan 8.210 nan 0.000 0.466 160 I N 6.169 126.763 120.570 0.041 0.000 2.411 160 I HA 0.220 4.390 4.170 0.000 0.000 0.284 160 I C -0.443 175.698 176.117 0.040 0.000 1.012 160 I CA -0.702 60.627 61.300 0.049 0.000 1.119 160 I CB 1.693 39.732 38.000 0.065 0.000 1.261 160 I HN 0.472 nan 8.210 nan 0.000 0.448 161 Q N 6.497 126.319 119.800 0.036 0.000 2.430 161 Q HA 0.801 5.141 4.340 0.000 0.000 0.245 161 Q C -1.186 174.840 176.000 0.043 0.000 1.021 161 Q CA -0.336 55.486 55.803 0.032 0.000 0.867 161 Q CB 1.263 30.013 28.738 0.020 0.000 1.210 161 Q HN 0.784 nan 8.270 nan 0.000 0.487 162 A N 2.250 125.100 122.820 0.050 0.000 2.569 162 A HA 0.483 4.803 4.320 0.000 0.000 0.292 162 A C -0.917 176.707 177.584 0.067 0.000 1.032 162 A CA -0.765 51.315 52.037 0.070 0.000 0.669 162 A CB 0.399 19.463 19.000 0.107 0.000 1.290 162 A HN 0.656 nan 8.150 nan 0.000 0.422 163 C N 0.377 119.723 119.300 0.077 0.000 2.689 163 C HA 0.448 4.908 4.460 0.000 0.000 0.409 163 C C 1.575 176.605 174.990 0.067 0.000 1.293 163 C CA 0.115 59.170 59.018 0.061 0.000 2.136 163 C CB -0.192 27.580 27.740 0.053 0.000 2.719 163 C HN 0.794 nan 8.230 nan 0.000 0.644 164 R N 1.105 121.634 120.500 0.048 0.000 2.600 164 R HA 0.413 4.753 4.340 0.000 0.000 0.392 164 R C 0.443 176.764 176.300 0.034 0.000 1.032 164 R CA 0.271 56.397 56.100 0.043 0.000 1.139 164 R CB 0.613 30.933 30.300 0.033 0.000 1.400 164 R HN 1.000 nan 8.270 nan 0.000 0.566 165 G N -0.177 108.643 108.800 0.032 0.000 2.345 165 G HA2 -0.084 3.876 3.960 0.000 0.000 0.285 165 G HA3 -0.084 3.876 3.960 0.000 0.000 0.285 165 G C -0.102 174.805 174.900 0.013 0.000 1.297 165 G CA -0.187 44.927 45.100 0.022 0.000 0.875 165 G HN -0.032 nan 8.290 nan 0.000 0.506 166 T N -1.764 112.794 114.554 0.006 0.000 3.182 166 T HA 0.452 4.802 4.350 0.000 0.000 0.277 166 T C 0.257 174.956 174.700 -0.000 0.000 1.013 166 T CA 0.151 62.250 62.100 -0.001 0.000 0.900 166 T CB 0.298 69.162 68.868 -0.007 0.000 1.098 166 T HN 0.484 nan 8.240 nan 0.000 0.543 167 E N 1.249 121.451 120.200 0.003 0.000 2.343 167 E HA 0.531 4.881 4.350 0.000 0.000 0.269 167 E C -0.799 175.803 176.600 0.003 0.000 1.047 167 E CA -0.477 55.925 56.400 0.003 0.000 0.874 167 E CB 1.233 30.936 29.700 0.004 0.000 1.033 167 E HN 0.360 nan 8.360 nan 0.000 0.409 168 L N 1.919 123.143 121.223 0.002 0.000 2.346 168 L HA 0.286 4.626 4.340 0.000 0.000 0.276 168 L C -0.287 176.585 176.870 0.002 0.000 1.006 168 L CA -0.778 54.063 54.840 0.002 0.000 0.817 168 L CB 1.679 43.738 42.059 -0.000 0.000 1.272 168 L HN 0.441 nan 8.230 nan 0.000 0.421 169 D N 1.744 122.146 120.400 0.003 0.000 2.396 169 D HA 0.112 4.752 4.640 0.000 0.000 0.225 169 D C 0.900 177.201 176.300 0.003 0.000 1.121 169 D CA -0.457 53.545 54.000 0.003 0.000 0.853 169 D CB 1.523 42.325 40.800 0.004 0.000 1.043 169 D HN 0.740 nan 8.370 nan 0.000 0.500 170 C N 2.646 121.947 119.300 0.002 0.000 2.472 170 C HA 0.425 4.886 4.460 0.000 0.000 0.278 170 C C 1.348 176.339 174.990 0.002 0.000 1.447 170 C CA 0.163 59.181 59.018 0.001 0.000 1.773 170 C CB -1.398 26.342 27.740 0.001 0.000 1.793 170 C HN 0.753 nan 8.230 nan 0.000 0.544 171 G N 0.516 109.317 108.800 0.002 0.000 2.877 171 G HA2 0.029 3.989 3.960 0.000 0.000 0.279 171 G HA3 0.029 3.989 3.960 0.000 0.000 0.279 171 G C -1.156 173.745 174.900 0.002 0.000 1.431 171 G CA 0.102 45.203 45.100 0.002 0.000 0.883 171 G HN 1.361 nan 8.290 nan 0.000 0.547 172 I N -0.554 120.017 120.570 0.002 0.000 2.692 172 I HA 0.523 4.693 4.170 0.000 0.000 0.293 172 I C -0.168 175.950 176.117 0.002 0.000 1.200 172 I CA -1.134 60.167 61.300 0.002 0.000 1.036 172 I CB 1.827 39.828 38.000 0.002 0.000 1.258 172 I HN 0.660 nan 8.210 nan 0.000 0.421 173 E N 3.974 124.175 120.200 0.001 0.000 2.415 173 E HA 0.226 4.576 4.350 0.000 0.000 0.262 173 E C -0.296 176.305 176.600 0.001 0.000 1.038 173 E CA 0.144 56.544 56.400 0.001 0.000 0.921 173 E CB 0.384 30.085 29.700 0.001 0.000 0.950 173 E HN 0.635 nan 8.360 nan 0.000 0.438 174 T N -0.212 114.343 114.554 0.001 0.000 2.859 174 T HA 0.501 4.851 4.350 0.000 0.000 0.281 174 T C -0.208 174.492 174.700 0.001 0.000 1.005 174 T CA -1.037 61.064 62.100 0.001 0.000 1.025 174 T CB 1.633 70.501 68.868 0.001 0.000 0.977 174 T HN 0.104 nan 8.240 nan 0.000 0.458 175 D N 0.000 120.401 120.400 0.001 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 54.001 54.000 0.001 0.000 0.868 175 D CB 0.000 40.800 40.800 0.001 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683