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 2c2k_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 63.197 63.200 -0.005 0.000 0.593 30 G N -0.145 108.653 108.800 -0.003 0.000 2.588 30 G HA2 0.506 4.466 3.960 0.000 0.000 0.278 30 G HA3 0.506 4.466 3.960 0.000 0.000 0.278 30 G C 0.014 174.912 174.900 -0.003 0.000 1.307 30 G CA -0.877 44.221 45.100 -0.003 0.000 1.016 30 G HN 0.680 nan 8.290 nan 0.000 0.503 31 I N 0.395 120.963 120.570 -0.003 0.000 2.752 31 I HA 0.038 4.208 4.170 0.000 0.000 0.289 31 I C 0.822 176.937 176.117 -0.004 0.000 1.197 31 I CA 0.546 61.844 61.300 -0.003 0.000 1.432 31 I CB 0.509 38.507 38.000 -0.003 0.000 1.359 31 I HN 0.216 nan 8.210 nan 0.000 0.571 32 S N 6.257 121.954 115.700 -0.004 0.000 2.454 32 S HA 0.574 5.044 4.470 0.000 0.000 0.306 32 S C 0.766 175.362 174.600 -0.006 0.000 1.100 32 S CA -0.714 57.483 58.200 -0.005 0.000 1.087 32 S CB 1.039 64.236 63.200 -0.004 0.000 1.019 32 S HN 0.523 nan 8.310 nan 0.000 0.480 33 L N 2.406 123.624 121.223 -0.009 0.000 2.425 33 L HA 0.315 4.655 4.340 0.000 0.000 0.215 33 L C 0.041 176.900 176.870 -0.018 0.000 1.065 33 L CA 0.019 54.852 54.840 -0.012 0.000 0.842 33 L CB -0.204 41.847 42.059 -0.013 0.000 1.033 33 L HN 0.621 nan 8.230 nan 0.000 0.474 34 D N 1.108 121.497 120.400 -0.018 0.000 2.723 34 D HA -0.179 4.461 4.640 0.000 0.000 0.236 34 D C 0.409 176.677 176.300 -0.053 0.000 1.138 34 D CA 0.475 54.459 54.000 -0.027 0.000 0.676 34 D CB -1.003 39.786 40.800 -0.019 0.000 1.069 34 D HN 0.383 nan 8.370 nan 0.000 0.430 35 N N -0.417 118.252 118.700 -0.051 0.000 2.373 35 N HA -0.030 4.710 4.740 0.000 0.000 0.181 35 N C 0.636 176.082 175.510 -0.106 0.000 1.082 35 N CA 0.504 53.511 53.050 -0.071 0.000 0.885 35 N CB 0.529 38.990 38.487 -0.043 0.000 0.977 35 N HN 0.432 nan 8.380 nan 0.000 0.462 36 S N -0.601 115.047 115.700 -0.086 0.000 2.548 36 S HA 0.450 4.920 4.470 0.000 0.000 0.286 36 S C -0.659 173.917 174.600 -0.041 0.000 1.098 36 S CA -0.846 57.307 58.200 -0.079 0.000 0.930 36 S CB 1.239 64.443 63.200 0.005 0.000 1.070 36 S HN -0.015 nan 8.310 nan 0.000 0.480 37 Y N 1.839 122.175 120.300 0.059 0.000 2.683 37 Y HA 0.159 4.709 4.550 0.000 0.000 0.340 37 Y C 1.206 177.159 175.900 0.088 0.000 1.245 37 Y CA 0.258 58.406 58.100 0.080 0.000 1.485 37 Y CB 0.558 39.072 38.460 0.091 0.000 1.328 37 Y HN 0.723 nan 8.280 nan 0.000 0.603 38 K N 3.773 124.356 120.400 0.304 0.000 2.336 38 K HA 0.088 4.408 4.320 0.000 0.000 0.290 38 K C -0.176 176.583 176.600 0.264 0.000 1.067 38 K CA -0.119 56.289 56.287 0.201 0.000 0.962 38 K CB 0.084 32.673 32.500 0.147 0.000 1.008 38 K HN 0.653 nan 8.250 nan 0.000 0.467 39 M N 3.613 123.320 119.600 0.178 0.000 2.576 39 M HA 0.032 4.512 4.480 0.000 0.000 0.322 39 M C -0.242 176.128 176.300 0.116 0.000 1.184 39 M CA 0.075 55.476 55.300 0.168 0.000 0.967 39 M CB 0.210 32.886 32.600 0.127 0.000 1.372 39 M HN 0.558 nan 8.290 nan 0.000 0.509 40 D N -0.978 119.465 120.400 0.071 0.000 2.525 40 D HA 0.055 4.695 4.640 0.000 0.000 0.229 40 D C -0.020 176.276 176.300 -0.008 0.000 1.202 40 D CA -0.335 53.673 54.000 0.012 0.000 0.828 40 D CB -0.462 40.320 40.800 -0.030 0.000 1.008 40 D HN 0.074 nan 8.370 nan 0.000 0.493 41 Y N 0.794 121.096 120.300 0.003 0.000 2.335 41 Y HA 0.186 4.736 4.550 -0.000 0.000 0.348 41 Y C -0.777 175.117 175.900 -0.009 0.000 1.280 41 Y CA -1.542 56.560 58.100 0.005 0.000 1.504 41 Y CB 0.006 38.473 38.460 0.013 0.000 1.366 41 Y HN -0.135 nan 8.280 nan 0.000 0.621 42 P HA -0.155 nan 4.420 nan 0.000 0.216 42 P C -0.825 176.507 177.300 0.053 0.000 1.150 42 P CA 1.705 64.854 63.100 0.082 0.000 0.843 42 P CB 0.272 32.018 31.700 0.077 0.000 0.787 43 E N -2.024 118.213 120.200 0.062 0.000 2.238 43 E HA 0.250 4.600 4.350 0.000 0.000 0.267 43 E C 0.714 177.286 176.600 -0.046 0.000 0.887 43 E CA -0.726 55.673 56.400 -0.002 0.000 0.769 43 E CB 1.201 30.901 29.700 0.000 0.000 1.187 43 E HN -0.167 nan 8.360 nan 0.000 0.416 44 M N 0.946 120.442 119.600 -0.175 0.000 2.175 44 M HA 0.060 4.541 4.480 0.000 0.000 0.264 44 M C 0.908 177.024 176.300 -0.308 0.000 1.063 44 M CA 1.401 56.480 55.300 -0.369 0.000 1.119 44 M CB -0.878 31.224 32.600 -0.829 0.000 1.377 44 M HN 0.849 nan 8.290 nan 0.000 0.415 45 G N -0.346 108.355 108.800 -0.166 0.000 2.331 45 G HA2 0.033 3.993 3.960 0.000 0.000 0.402 45 G HA3 0.033 3.993 3.960 0.000 0.000 0.402 45 G C -1.240 173.784 174.900 0.208 0.000 1.275 45 G CA -1.024 44.123 45.100 0.078 0.000 1.003 45 G HN 0.228 nan 8.290 nan 0.000 0.500 46 L N -0.728 120.661 121.223 0.277 0.000 2.379 46 L HA 0.639 4.979 4.340 0.000 0.000 0.269 46 L C 0.452 177.292 176.870 -0.051 0.000 1.084 46 L CA -0.731 54.223 54.840 0.191 0.000 0.802 46 L CB 1.720 43.958 42.059 0.298 0.000 1.175 46 L HN 0.753 nan 8.230 nan 0.000 0.448 47 C N 4.691 123.893 119.300 -0.163 0.000 2.534 47 C HA 0.504 4.964 4.460 0.000 0.000 0.309 47 C C -0.052 174.715 174.990 -0.371 0.000 1.072 47 C CA -0.585 58.129 59.018 -0.507 0.000 1.441 47 C CB -0.965 26.421 27.740 -0.590 0.000 1.906 47 C HN 0.644 nan 8.230 nan 0.000 0.429 48 I N 6.584 126.904 120.570 -0.416 0.000 2.325 48 I HA 0.364 4.534 4.170 0.000 0.000 0.291 48 I C -0.036 175.937 176.117 -0.240 0.000 1.019 48 I CA 0.137 61.307 61.300 -0.216 0.000 1.302 48 I CB 0.871 38.826 38.000 -0.074 0.000 1.401 48 I HN 0.491 nan 8.210 nan 0.000 0.485 49 I N 7.623 128.098 120.570 -0.158 0.000 2.355 49 I HA 0.379 4.549 4.170 0.000 0.000 0.288 49 I C -0.225 175.852 176.117 -0.067 0.000 0.999 49 I CA -0.415 60.806 61.300 -0.132 0.000 1.163 49 I CB 1.435 39.366 38.000 -0.115 0.000 1.316 49 I HN 0.412 nan 8.210 nan 0.000 0.454 50 I N 5.811 126.352 120.570 -0.049 0.000 2.330 50 I HA 0.201 4.371 4.170 0.000 0.000 0.286 50 I C -0.216 175.888 176.117 -0.022 0.000 1.025 50 I CA -0.339 60.948 61.300 -0.021 0.000 1.197 50 I CB 1.034 39.039 38.000 0.009 0.000 1.358 50 I HN 0.519 nan 8.210 nan 0.000 0.467 51 N N 5.909 124.589 118.700 -0.032 0.000 2.546 51 N HA 0.224 4.964 4.740 0.000 0.000 0.238 51 N C -0.960 174.511 175.510 -0.065 0.000 0.984 51 N CA -0.407 52.623 53.050 -0.035 0.000 0.935 51 N CB 0.489 38.957 38.487 -0.031 0.000 1.122 51 N HN 0.335 nan 8.380 nan 0.000 0.510 52 N N 2.648 121.304 118.700 -0.074 0.000 2.485 52 N HA 0.145 4.885 4.740 0.000 0.000 0.243 52 N C 0.458 175.867 175.510 -0.168 0.000 0.987 52 N CA -0.158 52.764 53.050 -0.213 0.000 0.940 52 N CB 1.650 39.975 38.487 -0.268 0.000 1.122 52 N HN 0.602 nan 8.380 nan 0.000 0.509 53 K N 1.592 121.889 120.400 -0.171 0.000 2.240 53 K HA 0.214 4.535 4.320 0.000 0.000 0.202 53 K C -0.350 176.276 176.600 0.044 0.000 1.053 53 K CA 0.384 56.662 56.287 -0.014 0.000 0.973 53 K CB 0.429 32.923 32.500 -0.009 0.000 0.924 53 K HN 0.344 nan 8.250 nan 0.000 0.477 54 N N 0.750 119.382 118.700 -0.113 0.000 2.408 54 N HA 0.224 4.964 4.740 0.000 0.000 0.280 54 N C -1.263 174.149 175.510 -0.162 0.000 1.002 54 N CA -0.208 52.847 53.050 0.008 0.000 0.907 54 N CB 1.193 39.692 38.487 0.020 0.000 1.161 54 N HN -0.072 nan 8.380 nan 0.000 0.488 55 F N 0.044 120.055 119.950 0.101 0.000 2.523 55 F HA 0.325 4.852 4.527 0.000 0.000 0.329 55 F C 1.236 177.151 175.800 0.192 0.000 1.061 55 F CA -0.752 57.315 58.000 0.113 0.000 0.967 55 F CB 0.772 39.821 39.000 0.081 0.000 1.218 55 F HN 0.267 nan 8.300 nan 0.000 0.480 56 H N 1.522 120.706 119.070 0.190 0.000 2.964 56 H HA 0.001 4.557 4.556 0.000 0.000 0.328 56 H C 1.186 176.577 175.328 0.104 0.000 1.030 56 H CA -0.075 56.041 56.048 0.112 0.000 1.445 56 H CB 1.120 30.936 29.762 0.090 0.000 1.449 56 H HN 0.646 nan 8.280 nan 0.000 0.581 57 K N 2.223 122.725 120.400 0.171 0.000 2.113 57 K HA -0.219 4.101 4.320 0.000 0.000 0.208 57 K C 1.989 178.641 176.600 0.087 0.000 1.047 57 K CA 1.768 58.114 56.287 0.099 0.000 0.928 57 K CB -0.045 32.487 32.500 0.054 0.000 0.716 57 K HN 0.673 nan 8.250 nan 0.000 0.446 58 S N -0.231 115.534 115.700 0.109 0.000 2.440 58 S HA -0.159 4.311 4.470 0.000 0.000 0.238 58 S C 1.888 176.534 174.600 0.076 0.000 1.010 58 S CA 1.684 59.937 58.200 0.088 0.000 0.972 58 S CB -0.801 62.463 63.200 0.107 0.000 0.774 58 S HN 0.587 nan 8.310 nan 0.000 0.501 59 T N -2.829 111.780 114.554 0.091 0.000 3.054 59 T HA 0.439 4.789 4.350 0.000 0.000 0.259 59 T C 1.770 176.445 174.700 -0.041 0.000 1.092 59 T CA 0.802 62.922 62.100 0.034 0.000 1.121 59 T CB -0.573 68.326 68.868 0.051 0.000 0.912 59 T HN 1.171 nan 8.240 nan 0.000 0.489 60 G N 1.585 110.373 108.800 -0.020 0.000 2.162 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 60 G C 0.063 174.881 174.900 -0.137 0.000 0.976 60 G CA 0.382 45.444 45.100 -0.063 0.000 0.655 60 G HN 0.592 nan 8.290 nan 0.000 0.533 61 M N 1.894 121.387 119.600 -0.179 0.000 2.235 61 M HA 0.393 4.873 4.480 0.000 0.000 0.351 61 M C 1.272 177.467 176.300 -0.174 0.000 1.178 61 M CA 0.322 55.401 55.300 -0.369 0.000 1.143 61 M CB 0.893 33.092 32.600 -0.669 0.000 1.530 61 M HN 0.392 nan 8.290 nan 0.000 0.461 62 T N -0.349 114.094 114.554 -0.185 0.000 2.899 62 T HA 0.394 4.744 4.350 0.000 0.000 0.284 62 T C 0.369 175.187 174.700 0.196 0.000 1.004 62 T CA -1.091 61.018 62.100 0.014 0.000 1.043 62 T CB 0.911 69.773 68.868 -0.009 0.000 1.013 62 T HN 0.725 nan 8.240 nan 0.000 0.518 63 S N 1.135 116.953 115.700 0.196 0.000 2.585 63 S HA 0.289 4.759 4.470 0.000 0.000 0.273 63 S C 0.027 174.730 174.600 0.173 0.000 1.339 63 S CA -0.977 57.368 58.200 0.242 0.000 1.028 63 S CB 0.149 63.441 63.200 0.155 0.000 0.906 63 S HN 0.744 nan 8.310 nan 0.000 0.528 64 R N 1.981 122.569 120.500 0.147 0.000 3.070 64 R HA 0.234 4.575 4.340 0.000 0.000 0.252 64 R C 0.075 176.400 176.300 0.042 0.000 1.370 64 R CA -0.185 55.942 56.100 0.046 0.000 1.482 64 R CB 0.347 30.624 30.300 -0.039 0.000 1.220 64 R HN 0.856 nan 8.270 nan 0.000 0.622 65 S N -0.027 115.700 115.700 0.045 0.000 2.552 65 S HA 0.210 4.680 4.470 0.000 0.000 0.289 65 S C 1.373 175.986 174.600 0.022 0.000 1.304 65 S CA 0.323 58.542 58.200 0.033 0.000 1.063 65 S CB 1.197 64.416 63.200 0.031 0.000 0.848 65 S HN 0.829 nan 8.310 nan 0.000 0.499 66 G N 1.604 110.415 108.800 0.018 0.000 2.217 66 G HA2 -0.330 3.631 3.960 0.000 0.000 0.246 66 G HA3 -0.330 3.631 3.960 0.000 0.000 0.246 66 G C 0.879 175.785 174.900 0.010 0.000 0.990 66 G CA 0.644 45.752 45.100 0.013 0.000 0.627 66 G HN 1.093 nan 8.290 nan 0.000 0.522 67 T N 0.173 114.733 114.554 0.010 0.000 2.915 67 T HA -0.011 4.339 4.350 0.000 0.000 0.269 67 T C 1.949 176.651 174.700 0.003 0.000 1.071 67 T CA 2.073 64.176 62.100 0.006 0.000 1.132 67 T CB -0.323 68.547 68.868 0.004 0.000 0.878 67 T HN 0.350 nan 8.240 nan 0.000 0.479 68 D N 0.542 120.944 120.400 0.004 0.000 2.219 68 D HA -0.032 4.608 4.640 0.000 0.000 0.205 68 D C 2.137 178.439 176.300 0.004 0.000 0.970 68 D CA 0.626 54.627 54.000 0.002 0.000 0.851 68 D CB -0.254 40.547 40.800 0.003 0.000 0.943 68 D HN 0.327 nan 8.370 nan 0.000 0.488 69 V N 1.207 121.124 119.914 0.006 0.000 2.427 69 V HA -0.190 3.930 4.120 0.000 0.000 0.248 69 V C 1.865 177.964 176.094 0.008 0.000 1.051 69 V CA 1.518 63.821 62.300 0.006 0.000 1.048 69 V CB -0.325 31.502 31.823 0.007 0.000 0.666 69 V HN 0.030 nan 8.190 nan 0.000 0.456 70 D N 0.627 121.031 120.400 0.008 0.000 2.097 70 D HA -0.107 4.533 4.640 0.000 0.000 0.195 70 D C 2.269 178.576 176.300 0.012 0.000 0.989 70 D CA 1.707 55.713 54.000 0.010 0.000 0.827 70 D CB -0.437 40.368 40.800 0.009 0.000 0.966 70 D HN 0.390 nan 8.370 nan 0.000 0.456 71 A N 0.888 123.711 122.820 0.005 0.000 1.908 71 A HA -0.116 4.204 4.320 0.000 0.000 0.218 71 A C 2.281 179.871 177.584 0.010 0.000 1.181 71 A CA 2.531 54.569 52.037 0.001 0.000 0.627 71 A CB -0.797 18.199 19.000 -0.007 0.000 0.818 71 A HN 0.251 nan 8.150 nan 0.000 0.445 72 A N -0.218 122.608 122.820 0.010 0.000 1.898 72 A HA -0.167 4.154 4.320 0.000 0.000 0.216 72 A C 2.035 179.631 177.584 0.020 0.000 1.181 72 A CA 1.836 53.881 52.037 0.013 0.000 0.620 72 A CB -0.617 18.388 19.000 0.009 0.000 0.819 72 A HN 0.541 nan 8.150 nan 0.000 0.442 73 N N 0.321 119.032 118.700 0.018 0.000 2.120 73 N HA -0.093 4.647 4.740 0.000 0.000 0.188 73 N C 1.601 177.133 175.510 0.037 0.000 1.024 73 N CA 1.526 54.586 53.050 0.017 0.000 0.852 73 N CB -0.436 38.058 38.487 0.011 0.000 1.003 73 N HN 0.490 nan 8.380 nan 0.000 0.424 74 L N 0.285 121.546 121.223 0.064 0.000 2.056 74 L HA -0.079 4.261 4.340 0.000 0.000 0.207 74 L C 2.676 179.658 176.870 0.185 0.000 1.078 74 L CA 0.987 55.918 54.840 0.151 0.000 0.749 74 L CB -0.373 41.753 42.059 0.112 0.000 0.901 74 L HN 0.180 nan 8.230 nan 0.000 0.433 75 R N 0.298 120.854 120.500 0.092 0.000 2.083 75 R HA -0.251 4.089 4.340 0.000 0.000 0.237 75 R C 2.277 178.631 176.300 0.089 0.000 1.137 75 R CA 1.967 58.115 56.100 0.081 0.000 0.951 75 R CB -0.085 30.238 30.300 0.039 0.000 0.851 75 R HN 0.215 nan 8.270 nan 0.000 0.434 76 E N -0.375 119.859 120.200 0.056 0.000 2.072 76 E HA -0.116 4.234 4.350 0.000 0.000 0.191 76 E C 1.669 178.279 176.600 0.018 0.000 0.985 76 E CA 2.214 58.634 56.400 0.033 0.000 0.801 76 E CB -0.262 29.446 29.700 0.014 0.000 0.750 76 E HN 0.308 nan 8.360 nan 0.000 0.452 77 T N -0.116 114.434 114.554 -0.008 0.000 2.652 77 T HA -0.134 4.216 4.350 0.000 0.000 0.267 77 T C 1.433 176.022 174.700 -0.184 0.000 1.039 77 T CA 1.603 63.629 62.100 -0.125 0.000 1.153 77 T CB -0.506 68.235 68.868 -0.213 0.000 0.863 77 T HN 0.157 nan 8.240 nan 0.000 0.428 78 F N 1.013 120.950 119.950 -0.021 0.000 2.407 78 F HA 0.171 4.698 4.527 -0.000 0.000 0.299 78 F C 2.480 178.341 175.800 0.102 0.000 1.097 78 F CA 0.339 58.346 58.000 0.012 0.000 1.422 78 F CB -0.255 38.675 39.000 -0.117 0.000 1.067 78 F HN -0.021 nan 8.300 nan 0.000 0.539 79 R N 0.891 121.505 120.500 0.189 0.000 2.073 79 R HA -0.166 4.174 4.340 0.000 0.000 0.234 79 R C 1.654 178.010 176.300 0.094 0.000 1.134 79 R CA 2.020 58.200 56.100 0.132 0.000 0.952 79 R CB -0.533 29.815 30.300 0.079 0.000 0.850 79 R HN 0.305 nan 8.270 nan 0.000 0.433 80 N N -0.031 118.700 118.700 0.052 0.000 2.453 80 N HA -0.087 4.654 4.740 0.000 0.000 0.183 80 N C 1.059 176.586 175.510 0.029 0.000 1.041 80 N CA 0.507 53.570 53.050 0.020 0.000 0.900 80 N CB 0.095 38.574 38.487 -0.013 0.000 0.961 80 N HN 0.250 nan 8.380 nan 0.000 0.443 81 L N 0.534 121.803 121.223 0.076 0.000 2.611 81 L HA 0.162 4.502 4.340 0.000 0.000 0.229 81 L C 0.117 177.049 176.870 0.104 0.000 1.137 81 L CA 0.024 54.936 54.840 0.120 0.000 0.901 81 L CB 0.169 42.359 42.059 0.219 0.000 1.098 81 L HN 0.038 nan 8.230 nan 0.000 0.456 82 K N -1.784 118.665 120.400 0.081 0.000 3.291 82 K HA -0.206 4.114 4.320 0.000 0.000 0.290 82 K C -0.674 175.893 176.600 -0.055 0.000 1.235 82 K CA 0.816 57.104 56.287 0.001 0.000 0.848 82 K CB -2.628 29.837 32.500 -0.058 0.000 1.295 82 K HN 0.216 nan 8.250 nan 0.000 0.497 83 Y N 1.134 121.482 120.300 0.080 0.000 2.316 83 Y HA 0.224 4.774 4.550 -0.000 0.000 0.324 83 Y C 1.281 177.203 175.900 0.038 0.000 1.267 83 Y CA -0.422 57.718 58.100 0.067 0.000 1.311 83 Y CB 0.809 39.330 38.460 0.102 0.000 1.267 83 Y HN 0.045 nan 8.280 nan 0.000 0.516 84 E N 2.187 122.487 120.200 0.168 0.000 1.936 84 E HA 0.288 4.639 4.350 0.000 0.000 0.267 84 E C -1.417 175.234 176.600 0.084 0.000 1.076 84 E CA -0.339 56.119 56.400 0.097 0.000 0.870 84 E CB 0.257 29.998 29.700 0.070 0.000 1.093 84 E HN 0.391 nan 8.360 nan 0.000 0.411 85 V N 5.494 125.449 119.914 0.069 0.000 2.530 85 V HA 0.247 4.367 4.120 0.000 0.000 0.282 85 V C 0.371 176.466 176.094 0.002 0.000 1.048 85 V CA -0.040 62.269 62.300 0.015 0.000 0.997 85 V CB 0.936 32.777 31.823 0.030 0.000 0.987 85 V HN 0.607 nan 8.190 nan 0.000 0.477 86 R N 3.626 124.112 120.500 -0.023 0.000 2.451 86 R HA 0.404 4.744 4.340 0.000 0.000 0.307 86 R C -0.749 175.535 176.300 -0.028 0.000 0.965 86 R CA -0.625 55.468 56.100 -0.011 0.000 0.865 86 R CB 1.653 31.958 30.300 0.008 0.000 1.174 86 R HN 0.764 nan 8.270 nan 0.000 0.455 87 N N 1.531 120.219 118.700 -0.020 0.000 2.456 87 N HA 0.275 5.015 4.740 0.000 0.000 0.296 87 N C -1.148 174.352 175.510 -0.017 0.000 1.102 87 N CA -0.419 52.616 53.050 -0.025 0.000 0.924 87 N CB 0.963 39.438 38.487 -0.020 0.000 1.186 87 N HN 0.180 nan 8.380 nan 0.000 0.492 88 K N 2.044 122.432 120.400 -0.020 0.000 2.468 88 K HA 0.424 4.744 4.320 0.000 0.000 0.252 88 K C -1.364 175.220 176.600 -0.026 0.000 0.932 88 K CA -0.762 55.515 56.287 -0.016 0.000 0.794 88 K CB 1.526 34.022 32.500 -0.008 0.000 1.241 88 K HN 0.649 nan 8.250 nan 0.000 0.428 89 N N 1.684 120.366 118.700 -0.029 0.000 2.319 89 N HA 0.200 4.940 4.740 0.000 0.000 0.305 89 N C -1.147 174.326 175.510 -0.062 0.000 1.103 89 N CA -0.417 52.605 53.050 -0.045 0.000 0.815 89 N CB 1.134 39.599 38.487 -0.037 0.000 1.288 89 N HN 0.456 nan 8.380 nan 0.000 0.493 90 D N 0.879 121.214 120.400 -0.109 0.000 2.890 90 D HA -0.181 4.460 4.640 0.000 0.000 0.226 90 D C -0.504 175.732 176.300 -0.107 0.000 1.207 90 D CA 0.868 54.773 54.000 -0.159 0.000 0.764 90 D CB -0.792 39.935 40.800 -0.121 0.000 0.948 90 D HN 0.377 nan 8.370 nan 0.000 0.404 91 L N 0.674 121.836 121.223 -0.101 0.000 2.307 91 L HA 0.347 4.687 4.340 0.000 0.000 0.282 91 L C 1.634 178.466 176.870 -0.064 0.000 1.051 91 L CA -0.794 54.015 54.840 -0.052 0.000 0.804 91 L CB 1.452 43.499 42.059 -0.020 0.000 1.197 91 L HN 0.166 nan 8.230 nan 0.000 0.431 92 T N -1.037 113.492 114.554 -0.041 0.000 2.726 92 T HA 0.112 4.462 4.350 0.000 0.000 0.294 92 T C 1.320 176.018 174.700 -0.004 0.000 1.013 92 T CA -0.498 61.570 62.100 -0.054 0.000 0.996 92 T CB 0.678 69.538 68.868 -0.014 0.000 1.016 92 T HN 0.780 nan 8.240 nan 0.000 0.529 93 R N 0.633 121.141 120.500 0.013 0.000 2.096 93 R HA -0.133 4.207 4.340 0.000 0.000 0.235 93 R C 1.696 178.021 176.300 0.042 0.000 1.127 93 R CA 1.632 57.755 56.100 0.038 0.000 0.968 93 R CB -0.636 29.690 30.300 0.043 0.000 0.861 93 R HN 0.661 nan 8.270 nan 0.000 0.440 94 E N 1.384 121.606 120.200 0.037 0.000 2.072 94 E HA -0.139 4.212 4.350 0.000 0.000 0.191 94 E C 1.868 178.489 176.600 0.035 0.000 0.985 94 E CA 1.697 58.120 56.400 0.039 0.000 0.801 94 E CB -0.065 29.656 29.700 0.036 0.000 0.750 94 E HN 0.559 nan 8.360 nan 0.000 0.452 95 E N 0.133 120.349 120.200 0.027 0.000 2.150 95 E HA -0.109 4.241 4.350 0.000 0.000 0.193 95 E C 2.033 178.650 176.600 0.028 0.000 0.985 95 E CA 0.614 57.026 56.400 0.020 0.000 0.814 95 E CB -0.093 29.616 29.700 0.014 0.000 0.752 95 E HN 0.275 nan 8.360 nan 0.000 0.466 96 I N 0.588 121.184 120.570 0.043 0.000 2.179 96 I HA -0.251 3.919 4.170 0.000 0.000 0.242 96 I C 2.301 178.474 176.117 0.092 0.000 1.088 96 I CA 0.852 62.193 61.300 0.069 0.000 1.357 96 I CB -0.175 37.872 38.000 0.078 0.000 1.051 96 I HN -0.003 nan 8.210 nan 0.000 0.409 97 V N 0.636 120.610 119.914 0.100 0.000 2.343 97 V HA -0.289 3.831 4.120 0.000 0.000 0.247 97 V C 2.474 178.567 176.094 -0.001 0.000 1.051 97 V CA 2.031 64.418 62.300 0.146 0.000 1.036 97 V CB -0.656 31.270 31.823 0.172 0.000 0.654 97 V HN 0.485 nan 8.190 nan 0.000 0.451 98 E N -0.057 120.133 120.200 -0.016 0.000 2.077 98 E HA -0.256 4.094 4.350 0.000 0.000 0.193 98 E C 2.216 178.753 176.600 -0.104 0.000 0.989 98 E CA 1.535 57.892 56.400 -0.073 0.000 0.800 98 E CB -0.107 29.574 29.700 -0.031 0.000 0.746 98 E HN 0.448 nan 8.360 nan 0.000 0.452 99 L N 0.719 121.918 121.223 -0.041 0.000 1.994 99 L HA -0.207 4.133 4.340 0.000 0.000 0.208 99 L C 2.293 179.151 176.870 -0.019 0.000 1.071 99 L CA 1.778 56.610 54.840 -0.013 0.000 0.745 99 L CB -0.450 41.630 42.059 0.034 0.000 0.892 99 L HN 0.200 nan 8.230 nan 0.000 0.431 100 M N -0.651 118.949 119.600 -0.000 0.000 2.117 100 M HA -0.193 4.287 4.480 0.000 0.000 0.262 100 M C 2.487 178.533 176.300 -0.424 0.000 1.065 100 M CA 1.721 57.052 55.300 0.052 0.000 1.114 100 M CB -1.310 31.463 32.600 0.288 0.000 1.361 100 M HN 0.366 nan 8.290 nan 0.000 0.408 101 R N 0.485 120.455 120.500 -0.883 0.000 2.073 101 R HA -0.173 4.167 4.340 0.000 0.000 0.234 101 R C 1.638 177.609 176.300 -0.547 0.000 1.134 101 R CA 1.931 57.294 56.100 -1.228 0.000 0.952 101 R CB -0.095 29.570 30.300 -1.057 0.000 0.850 101 R HN 0.235 nan 8.270 nan 0.000 0.433 102 D N -0.108 120.101 120.400 -0.317 0.000 2.104 102 D HA -0.140 4.500 4.640 0.000 0.000 0.194 102 D C 1.945 178.173 176.300 -0.120 0.000 0.994 102 D CA 1.357 55.253 54.000 -0.174 0.000 0.830 102 D CB -0.230 40.508 40.800 -0.103 0.000 0.959 102 D HN 0.103 nan 8.370 nan 0.000 0.452 103 V N 1.251 121.129 119.914 -0.060 0.000 2.407 103 V HA -0.220 3.900 4.120 0.000 0.000 0.248 103 V C 2.518 178.659 176.094 0.079 0.000 1.055 103 V CA 1.942 64.286 62.300 0.073 0.000 1.049 103 V CB -0.694 31.276 31.823 0.245 0.000 0.662 103 V HN 0.281 nan 8.190 nan 0.000 0.455 104 S N -0.206 115.362 115.700 -0.219 0.000 2.447 104 S HA -0.141 4.329 4.470 0.000 0.000 0.233 104 S C 1.679 176.174 174.600 -0.175 0.000 1.006 104 S CA 0.992 58.921 58.200 -0.451 0.000 0.957 104 S CB -0.368 62.200 63.200 -1.054 0.000 0.773 104 S HN 0.652 nan 8.310 nan 0.000 0.507 105 K N 0.882 121.194 120.400 -0.147 0.000 2.404 105 K HA 0.255 4.575 4.320 0.000 0.000 0.194 105 K C 0.299 176.856 176.600 -0.071 0.000 1.023 105 K CA 0.003 56.231 56.287 -0.098 0.000 1.094 105 K CB 0.258 32.687 32.500 -0.118 0.000 0.841 105 K HN 0.556 nan 8.250 nan 0.000 0.523 106 E N 1.226 121.378 120.200 -0.079 0.000 2.371 106 E HA -0.002 4.348 4.350 0.000 0.000 0.257 106 E C -0.574 175.893 176.600 -0.221 0.000 1.134 106 E CA -0.290 55.995 56.400 -0.192 0.000 0.919 106 E CB 0.641 30.145 29.700 -0.328 0.000 1.025 106 E HN -0.038 nan 8.360 nan 0.000 0.438 107 D N 0.945 121.213 120.400 -0.221 0.000 2.380 107 D HA 0.032 4.672 4.640 0.000 0.000 0.230 107 D C -0.119 176.058 176.300 -0.206 0.000 1.154 107 D CA 0.013 53.933 54.000 -0.133 0.000 0.859 107 D CB 0.235 40.990 40.800 -0.075 0.000 1.045 107 D HN 0.451 nan 8.370 nan 0.000 0.495 108 H N 2.227 121.277 119.070 -0.034 0.000 2.524 108 H HA 0.079 4.635 4.556 0.000 0.000 0.280 108 H C 1.531 176.808 175.328 -0.085 0.000 1.018 108 H CA -0.100 55.921 56.048 -0.045 0.000 1.165 108 H CB 0.561 30.299 29.762 -0.041 0.000 1.411 108 H HN 0.315 nan 8.280 nan 0.000 0.569 109 S N 1.015 116.728 115.700 0.022 0.000 2.380 109 S HA -0.165 4.306 4.470 0.000 0.000 0.229 109 S C 1.757 176.346 174.600 -0.019 0.000 1.043 109 S CA 1.406 59.608 58.200 0.003 0.000 1.038 109 S CB -0.000 63.219 63.200 0.033 0.000 0.872 109 S HN 0.498 nan 8.310 nan 0.000 0.456 110 K N 0.453 120.859 120.400 0.010 0.000 2.437 110 K HA 0.174 4.494 4.320 0.000 0.000 0.198 110 K C 0.036 176.645 176.600 0.015 0.000 1.024 110 K CA 0.063 56.398 56.287 0.079 0.000 1.148 110 K CB 0.333 32.880 32.500 0.079 0.000 0.860 110 K HN 0.203 nan 8.250 nan 0.000 0.515 111 R N -0.079 120.345 120.500 -0.126 0.000 2.460 111 R HA 0.218 4.558 4.340 0.000 0.000 0.303 111 R C 0.610 176.704 176.300 -0.343 0.000 0.968 111 R CA -0.292 55.741 56.100 -0.111 0.000 0.889 111 R CB 1.555 31.879 30.300 0.040 0.000 1.123 111 R HN -0.072 nan 8.270 nan 0.000 0.455 112 S N 0.339 115.941 115.700 -0.163 0.000 2.414 112 S HA -0.058 4.413 4.470 0.000 0.000 0.227 112 S C 0.687 175.235 174.600 -0.086 0.000 1.022 112 S CA 0.938 59.080 58.200 -0.096 0.000 0.958 112 S CB 0.093 63.370 63.200 0.129 0.000 0.797 112 S HN 0.796 nan 8.310 nan 0.000 0.493 113 S N -0.426 115.258 115.700 -0.027 0.000 2.757 113 S HA 0.734 5.204 4.470 0.000 0.000 0.285 113 S C -1.639 173.037 174.600 0.126 0.000 1.196 113 S CA -0.929 57.281 58.200 0.016 0.000 0.856 113 S CB 1.349 64.585 63.200 0.060 0.000 1.212 113 S HN 0.144 nan 8.310 nan 0.000 0.516 114 F N 0.483 120.358 119.950 -0.125 0.000 2.581 114 F HA 0.777 5.304 4.527 -0.000 0.000 0.311 114 F C -1.796 173.774 175.800 -0.384 0.000 1.113 114 F CA -0.631 57.230 58.000 -0.232 0.000 0.935 114 F CB 1.921 40.686 39.000 -0.392 0.000 1.232 114 F HN 0.607 nan 8.300 nan 0.000 0.445 115 V N 4.877 123.958 119.914 -1.390 0.000 2.638 115 V HA 0.514 4.634 4.120 0.000 0.000 0.306 115 V C -1.173 173.948 176.094 -1.623 0.000 1.052 115 V CA -0.895 60.591 62.300 -1.356 0.000 0.885 115 V CB 1.679 32.799 31.823 -1.172 0.000 0.999 115 V HN 1.012 nan 8.190 nan 0.000 0.424 116 C N 5.710 124.193 119.300 -1.362 0.000 2.431 116 C HA 0.832 5.292 4.460 0.000 0.000 0.321 116 C C -0.706 173.958 174.990 -0.544 0.000 1.202 116 C CA -0.186 58.281 59.018 -0.918 0.000 1.398 116 C CB 0.736 27.982 27.740 -0.823 0.000 2.047 116 C HN 0.723 nan 8.230 nan 0.000 0.465 117 V N 7.455 127.140 119.914 -0.381 0.000 2.384 117 V HA 0.483 4.603 4.120 0.000 0.000 0.287 117 V C -0.253 175.781 176.094 -0.099 0.000 1.020 117 V CA -0.350 61.814 62.300 -0.226 0.000 0.850 117 V CB 1.465 33.143 31.823 -0.241 0.000 0.987 117 V HN 0.772 nan 8.190 nan 0.000 0.436 118 L N 6.332 127.539 121.223 -0.026 0.000 2.298 118 L HA 0.597 4.938 4.340 0.000 0.000 0.284 118 L C -0.762 176.124 176.870 0.026 0.000 1.013 118 L CA -0.349 54.504 54.840 0.023 0.000 0.824 118 L CB 1.362 43.463 42.059 0.069 0.000 1.221 118 L HN 0.442 nan 8.230 nan 0.000 0.418 119 L N 3.461 124.699 121.223 0.025 0.000 2.318 119 L HA 0.693 5.033 4.340 0.000 0.000 0.277 119 L C -0.064 176.841 176.870 0.058 0.000 1.008 119 L CA -0.009 54.848 54.840 0.029 0.000 0.846 119 L CB 1.554 43.617 42.059 0.007 0.000 1.220 119 L HN 0.695 nan 8.230 nan 0.000 0.423 120 S N 0.431 116.182 115.700 0.085 0.000 2.669 120 S HA 0.405 4.876 4.470 0.000 0.000 0.266 120 S C -1.240 173.437 174.600 0.128 0.000 1.149 120 S CA -0.753 57.544 58.200 0.163 0.000 0.842 120 S CB 1.032 64.400 63.200 0.279 0.000 1.160 120 S HN 0.586 nan 8.310 nan 0.000 0.487 121 H N 0.111 119.327 119.070 0.244 0.000 2.603 121 H HA 0.645 5.201 4.556 0.000 0.000 0.370 121 H C 0.685 176.229 175.328 0.360 0.000 1.225 121 H CA 0.822 56.934 56.048 0.106 0.000 1.410 121 H CB 0.941 30.549 29.762 -0.256 0.000 1.495 121 H HN 0.946 nan 8.280 nan 0.000 0.602 122 G N -0.005 109.085 108.800 0.483 0.000 2.495 122 G HA2 0.417 4.377 3.960 0.000 0.000 0.294 122 G HA3 0.417 4.377 3.960 0.000 0.000 0.294 122 G C -1.356 173.720 174.900 0.294 0.000 1.397 122 G CA -0.698 44.648 45.100 0.409 0.000 0.790 122 G HN 0.514 nan 8.290 nan 0.000 0.486 123 E N -0.870 119.419 120.200 0.148 0.000 2.459 123 E HA 0.403 4.753 4.350 0.000 0.000 0.275 123 E C -1.164 175.453 176.600 0.028 0.000 0.987 123 E CA -1.035 55.424 56.400 0.098 0.000 0.828 123 E CB 2.191 31.957 29.700 0.110 0.000 1.428 123 E HN 0.426 nan 8.360 nan 0.000 0.457 124 E N 0.145 120.356 120.200 0.018 0.000 2.585 124 E HA 0.113 4.463 4.350 0.000 0.000 0.252 124 E C 0.693 177.278 176.600 -0.024 0.000 0.981 124 E CA 1.664 58.064 56.400 0.000 0.000 0.943 124 E CB -0.076 29.625 29.700 0.001 0.000 0.923 124 E HN 0.719 nan 8.360 nan 0.000 0.486 125 G N 3.915 112.697 108.800 -0.030 0.000 2.175 125 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 125 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 125 G C 0.233 175.086 174.900 -0.079 0.000 0.979 125 G CA 0.521 45.590 45.100 -0.051 0.000 0.663 125 G HN 0.497 nan 8.290 nan 0.000 0.533 126 I N -0.464 120.049 120.570 -0.094 0.000 2.647 126 I HA 0.690 4.860 4.170 0.000 0.000 0.295 126 I C -0.725 175.287 176.117 -0.175 0.000 1.078 126 I CA -1.305 59.887 61.300 -0.181 0.000 1.048 126 I CB 2.050 39.873 38.000 -0.296 0.000 1.239 126 I HN 0.025 nan 8.210 nan 0.000 0.421 127 I N 4.727 125.178 120.570 -0.199 0.000 2.545 127 I HA 0.475 4.645 4.170 0.000 0.000 0.292 127 I C -1.370 174.665 176.117 -0.137 0.000 1.040 127 I CA -0.245 61.013 61.300 -0.071 0.000 1.068 127 I CB 1.495 39.508 38.000 0.021 0.000 1.251 127 I HN 0.202 nan 8.210 nan 0.000 0.424 128 F N 5.535 125.575 119.950 0.149 0.000 2.404 128 F HA 0.648 5.175 4.527 -0.000 0.000 0.345 128 F C 1.142 177.084 175.800 0.237 0.000 1.110 128 F CA 0.076 58.196 58.000 0.199 0.000 1.130 128 F CB 1.301 40.449 39.000 0.247 0.000 1.129 128 F HN 0.554 nan 8.300 nan 0.000 0.500 129 G N 0.401 109.396 108.800 0.325 0.000 2.557 129 G HA2 0.324 4.284 3.960 0.000 0.000 0.292 129 G HA3 0.324 4.284 3.960 0.000 0.000 0.292 129 G C 0.838 175.844 174.900 0.177 0.000 1.237 129 G CA -0.067 45.130 45.100 0.161 0.000 0.978 129 G HN 0.686 nan 8.290 nan 0.000 0.498 130 T N -1.956 112.536 114.554 -0.103 0.000 3.007 130 T HA -0.120 4.230 4.350 0.000 0.000 0.270 130 T C 1.215 175.724 174.700 -0.318 0.000 1.107 130 T CA 1.395 63.332 62.100 -0.271 0.000 1.118 130 T CB -0.140 68.462 68.868 -0.444 0.000 0.889 130 T HN 0.582 nan 8.240 nan 0.000 0.506 131 N N 0.706 119.258 118.700 -0.246 0.000 2.241 131 N HA 0.407 5.147 4.740 0.000 0.000 0.238 131 N C 0.439 175.989 175.510 0.067 0.000 1.244 131 N CA 0.082 53.036 53.050 -0.159 0.000 0.880 131 N CB 0.833 39.206 38.487 -0.190 0.000 1.179 131 N HN 0.623 nan 8.380 nan 0.000 0.513 132 G N 0.543 109.453 108.800 0.185 0.000 2.352 132 G HA2 0.182 4.142 3.960 0.000 0.000 0.302 132 G HA3 0.182 4.142 3.960 0.000 0.000 0.302 132 G C -3.622 171.448 174.900 0.282 0.000 1.370 132 G CA -0.879 44.374 45.100 0.255 0.000 0.918 132 G HN 0.014 nan 8.290 nan 0.000 0.610 133 P HA 0.593 nan 4.420 nan 0.000 0.276 133 P C -0.735 176.476 177.300 -0.149 0.000 1.244 133 P CA -0.413 62.514 63.100 -0.289 0.000 0.801 133 P CB 2.019 33.434 31.700 -0.474 0.000 1.006 134 V N 1.569 121.368 119.914 -0.190 0.000 2.623 134 V HA 0.181 4.301 4.120 0.000 0.000 0.304 134 V C -0.354 175.673 176.094 -0.112 0.000 1.054 134 V CA -0.640 61.607 62.300 -0.088 0.000 0.882 134 V CB 1.699 33.512 31.823 -0.017 0.000 1.002 134 V HN 0.445 nan 8.190 nan 0.000 0.424 135 D N 3.281 123.627 120.400 -0.090 0.000 2.425 135 D HA 0.213 4.853 4.640 0.000 0.000 0.247 135 D C 1.242 177.494 176.300 -0.079 0.000 1.147 135 D CA 0.110 54.053 54.000 -0.094 0.000 0.879 135 D CB 1.590 42.338 40.800 -0.086 0.000 1.179 135 D HN 0.382 nan 8.370 nan 0.000 0.456 136 L N 2.299 123.471 121.223 -0.085 0.000 2.131 136 L HA -0.221 4.119 4.340 0.000 0.000 0.210 136 L C 2.209 179.006 176.870 -0.121 0.000 1.092 136 L CA 1.047 55.835 54.840 -0.086 0.000 0.759 136 L CB -0.263 41.742 42.059 -0.090 0.000 0.903 136 L HN 0.291 nan 8.230 nan 0.000 0.435 137 K N 0.847 121.174 120.400 -0.120 0.000 2.103 137 K HA -0.225 4.095 4.320 0.000 0.000 0.207 137 K C 2.072 178.572 176.600 -0.167 0.000 1.048 137 K CA 1.518 57.722 56.287 -0.138 0.000 0.930 137 K CB -0.127 32.304 32.500 -0.115 0.000 0.716 137 K HN 0.066 nan 8.250 nan 0.000 0.444 138 K N 0.055 120.363 120.400 -0.154 0.000 2.057 138 K HA -0.095 4.225 4.320 0.000 0.000 0.207 138 K C 1.975 178.428 176.600 -0.245 0.000 1.049 138 K CA 1.643 57.796 56.287 -0.222 0.000 0.931 138 K CB -0.132 32.292 32.500 -0.126 0.000 0.714 138 K HN 0.139 nan 8.250 nan 0.000 0.440 139 I N 0.757 121.313 120.570 -0.025 0.000 2.163 139 I HA -0.268 3.902 4.170 0.000 0.000 0.240 139 I C 2.466 178.727 176.117 0.239 0.000 1.081 139 I CA 1.782 63.210 61.300 0.212 0.000 1.353 139 I CB -0.677 37.443 38.000 0.200 0.000 1.054 139 I HN 0.377 nan 8.210 nan 0.000 0.407 140 T N -1.692 112.827 114.554 -0.059 0.000 2.915 140 T HA -0.084 4.266 4.350 0.000 0.000 0.269 140 T C 1.687 176.404 174.700 0.028 0.000 1.071 140 T CA 0.990 63.010 62.100 -0.133 0.000 1.132 140 T CB -0.472 68.112 68.868 -0.472 0.000 0.878 140 T HN 0.194 nan 8.240 nan 0.000 0.479 141 N N 1.129 119.748 118.700 -0.135 0.000 2.205 141 N HA -0.022 4.718 4.740 0.000 0.000 0.186 141 N C 1.254 176.653 175.510 -0.184 0.000 1.015 141 N CA 0.876 53.810 53.050 -0.194 0.000 0.862 141 N CB -0.625 37.669 38.487 -0.320 0.000 0.986 141 N HN 0.422 nan 8.380 nan 0.000 0.429 142 F N -0.284 119.595 119.950 -0.119 0.000 2.333 142 F HA -0.062 4.465 4.527 0.001 0.000 0.300 142 F C 1.291 176.753 175.800 -0.564 0.000 1.083 142 F CA 0.692 58.470 58.000 -0.371 0.000 1.395 142 F CB -0.497 38.168 39.000 -0.559 0.000 1.056 142 F HN -0.021 nan 8.300 nan 0.000 0.529 143 F N -0.705 119.310 119.950 0.108 0.000 2.641 143 F HA 0.237 4.764 4.527 -0.000 0.000 0.302 143 F C 1.072 176.877 175.800 0.008 0.000 1.098 143 F CA -0.619 57.395 58.000 0.023 0.000 1.318 143 F CB -0.468 38.577 39.000 0.075 0.000 1.035 143 F HN -0.388 nan 8.300 nan 0.000 0.551 144 R N 0.170 120.727 120.500 0.094 0.000 2.758 144 R HA 0.044 4.384 4.340 0.000 0.000 0.263 144 R C 1.797 178.125 176.300 0.046 0.000 1.010 144 R CA 0.523 56.654 56.100 0.052 0.000 1.114 144 R CB 0.154 30.454 30.300 -0.001 0.000 0.985 144 R HN 0.364 nan 8.270 nan 0.000 0.439 145 G N 1.506 110.333 108.800 0.046 0.000 2.485 145 G HA2 -0.294 3.666 3.960 0.000 0.000 0.221 145 G HA3 -0.294 3.666 3.960 0.000 0.000 0.221 145 G C 0.804 175.719 174.900 0.025 0.000 1.115 145 G CA 1.170 46.294 45.100 0.041 0.000 0.751 145 G HN 0.825 nan 8.290 nan 0.000 0.567 146 D N -0.527 119.881 120.400 0.014 0.000 2.360 146 D HA 0.035 4.675 4.640 0.000 0.000 0.210 146 D C 2.097 178.395 176.300 -0.004 0.000 1.047 146 D CA 0.004 54.007 54.000 0.005 0.000 0.854 146 D CB -0.231 40.570 40.800 0.001 0.000 0.936 146 D HN 0.334 nan 8.370 nan 0.000 0.514 147 R N -0.827 119.667 120.500 -0.009 0.000 2.335 147 R HA 0.244 4.584 4.340 0.000 0.000 0.210 147 R C 0.082 176.360 176.300 -0.037 0.000 0.892 147 R CA 0.038 56.125 56.100 -0.022 0.000 1.048 147 R CB 0.755 31.037 30.300 -0.031 0.000 1.067 147 R HN 0.091 nan 8.270 nan 0.000 0.524 148 C N 2.153 121.435 119.300 -0.030 0.000 3.164 148 C HA 0.365 4.825 4.460 0.000 0.000 0.250 148 C C 1.235 176.224 174.990 -0.002 0.000 1.151 148 C CA -0.808 58.188 59.018 -0.038 0.000 1.449 148 C CB 0.058 27.748 27.740 -0.082 0.000 1.825 148 C HN 0.330 nan 8.230 nan 0.000 0.478 149 R N 1.646 122.151 120.500 0.008 0.000 2.159 149 R HA -0.078 4.262 4.340 0.000 0.000 0.237 149 R C 2.146 178.462 176.300 0.026 0.000 1.131 149 R CA 1.623 57.734 56.100 0.018 0.000 0.982 149 R CB -0.734 29.576 30.300 0.018 0.000 0.868 149 R HN 0.841 nan 8.270 nan 0.000 0.453 150 S N -0.189 115.533 115.700 0.037 0.000 2.607 150 S HA 0.067 4.537 4.470 0.000 0.000 0.224 150 S C 1.684 176.293 174.600 0.016 0.000 0.969 150 S CA 0.399 58.627 58.200 0.047 0.000 0.927 150 S CB -0.077 63.179 63.200 0.094 0.000 0.772 150 S HN 0.233 nan 8.310 nan 0.000 0.533 151 L N 0.950 122.165 121.223 -0.013 0.000 2.858 151 L HA 0.222 4.562 4.340 0.000 0.000 0.251 151 L C 0.031 176.897 176.870 -0.008 0.000 1.149 151 L CA -0.164 54.645 54.840 -0.053 0.000 0.955 151 L CB 0.175 42.165 42.059 -0.115 0.000 1.289 151 L HN 0.164 nan 8.230 nan 0.000 0.542 152 T N 0.583 115.148 114.554 0.018 0.000 2.908 152 T HA 0.232 4.582 4.350 0.000 0.000 0.301 152 T C 1.255 175.991 174.700 0.061 0.000 1.019 152 T CA 1.065 63.190 62.100 0.042 0.000 1.152 152 T CB 0.883 69.777 68.868 0.044 0.000 0.966 152 T HN 0.560 nan 8.240 nan 0.000 0.540 153 G N 2.808 111.660 108.800 0.087 0.000 2.184 153 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 153 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 153 G C 0.046 175.040 174.900 0.157 0.000 0.975 153 G CA 0.227 45.414 45.100 0.144 0.000 0.642 153 G HN 0.671 nan 8.290 nan 0.000 0.536 154 K N 1.371 121.788 120.400 0.029 0.000 2.156 154 K HA 0.521 4.841 4.320 0.000 0.000 0.254 154 K C -2.468 173.979 176.600 -0.255 0.000 0.950 154 K CA -2.069 54.150 56.287 -0.113 0.000 0.849 154 K CB 2.251 34.685 32.500 -0.110 0.000 1.100 154 K HN 0.009 nan 8.250 nan 0.000 0.434 155 P HA 0.037 nan 4.420 nan 0.000 0.271 155 P C -1.311 175.886 177.300 -0.171 0.000 1.226 155 P CA -0.019 62.798 63.100 -0.471 0.000 0.765 155 P CB 0.489 31.782 31.700 -0.679 0.000 0.835 156 K N 3.909 124.276 120.400 -0.055 0.000 2.425 156 K HA 0.459 4.779 4.320 0.000 0.000 0.259 156 K C -0.344 176.256 176.600 -0.000 0.000 0.978 156 K CA -0.536 55.766 56.287 0.025 0.000 0.883 156 K CB 1.159 33.777 32.500 0.196 0.000 1.110 156 K HN 0.430 nan 8.250 nan 0.000 0.436 157 L N 3.747 124.813 121.223 -0.261 0.000 2.296 157 L HA 0.538 4.878 4.340 0.000 0.000 0.286 157 L C -0.777 175.757 176.870 -0.560 0.000 1.023 157 L CA -0.845 53.844 54.840 -0.252 0.000 0.812 157 L CB 0.522 42.440 42.059 -0.236 0.000 1.223 157 L HN 0.408 nan 8.230 nan 0.000 0.421 158 F N 3.879 123.738 119.950 -0.151 0.000 2.403 158 F HA 0.460 4.988 4.527 0.001 0.000 0.355 158 F C 0.013 175.747 175.800 -0.109 0.000 1.119 158 F CA -0.653 57.258 58.000 -0.148 0.000 1.007 158 F CB 1.519 40.468 39.000 -0.083 0.000 1.194 158 F HN 0.196 nan 8.300 nan 0.000 0.443 159 I N 5.658 126.198 120.570 -0.050 0.000 2.312 159 I HA 0.319 4.489 4.170 0.000 0.000 0.290 159 I C -0.396 175.726 176.117 0.009 0.000 1.008 159 I CA -0.729 60.556 61.300 -0.025 0.000 1.226 159 I CB 0.921 38.877 38.000 -0.074 0.000 1.371 159 I HN 0.349 nan 8.210 nan 0.000 0.468 160 I N 6.057 126.649 120.570 0.037 0.000 2.382 160 I HA 0.224 4.394 4.170 0.000 0.000 0.285 160 I C 0.107 176.247 176.117 0.038 0.000 1.007 160 I CA -0.583 60.744 61.300 0.044 0.000 1.142 160 I CB 1.443 39.477 38.000 0.056 0.000 1.289 160 I HN 0.408 nan 8.210 nan 0.000 0.453 161 Q N 6.154 125.975 119.800 0.036 0.000 2.465 161 Q HA 0.852 5.192 4.340 0.000 0.000 0.237 161 Q C -1.191 174.840 176.000 0.052 0.000 1.051 161 Q CA -0.351 55.474 55.803 0.036 0.000 0.874 161 Q CB 1.095 29.848 28.738 0.026 0.000 1.207 161 Q HN 0.791 nan 8.270 nan 0.000 0.508 162 A N 2.159 125.015 122.820 0.061 0.000 2.583 162 A HA 0.514 4.834 4.320 0.000 0.000 0.292 162 A C -0.830 176.804 177.584 0.083 0.000 1.045 162 A CA -0.756 51.334 52.037 0.088 0.000 0.672 162 A CB 0.414 19.480 19.000 0.111 0.000 1.283 162 A HN 0.652 nan 8.150 nan 0.000 0.419 163 C N 0.208 119.570 119.300 0.104 0.000 2.700 163 C HA 0.451 4.911 4.460 0.000 0.000 0.397 163 C C 1.619 176.654 174.990 0.074 0.000 1.301 163 C CA 0.077 59.145 59.018 0.082 0.000 2.219 163 C CB -0.081 27.712 27.740 0.087 0.000 2.699 163 C HN 0.828 nan 8.230 nan 0.000 0.669 164 R N 0.687 121.218 120.500 0.052 0.000 2.600 164 R HA 0.406 4.746 4.340 0.000 0.000 0.392 164 R C 0.437 176.757 176.300 0.033 0.000 1.032 164 R CA 0.339 56.462 56.100 0.039 0.000 1.139 164 R CB 0.651 30.967 30.300 0.027 0.000 1.400 164 R HN 1.014 nan 8.270 nan 0.000 0.566 165 G N -0.215 108.608 108.800 0.039 0.000 2.352 165 G HA2 -0.097 3.863 3.960 0.000 0.000 0.283 165 G HA3 -0.097 3.863 3.960 0.000 0.000 0.283 165 G C -0.140 174.775 174.900 0.024 0.000 1.308 165 G CA -0.146 44.971 45.100 0.029 0.000 0.892 165 G HN -0.031 nan 8.290 nan 0.000 0.504 166 T N -1.687 112.876 114.554 0.015 0.000 3.228 166 T HA 0.472 4.822 4.350 0.000 0.000 0.278 166 T C 0.205 174.909 174.700 0.006 0.000 1.014 166 T CA 0.157 62.261 62.100 0.008 0.000 0.904 166 T CB 0.251 69.120 68.868 0.002 0.000 1.110 166 T HN 0.477 nan 8.240 nan 0.000 0.541 167 E N 1.218 121.423 120.200 0.009 0.000 2.343 167 E HA 0.563 4.913 4.350 0.000 0.000 0.269 167 E C -0.772 175.832 176.600 0.008 0.000 1.047 167 E CA -0.551 55.853 56.400 0.007 0.000 0.874 167 E CB 1.356 31.061 29.700 0.007 0.000 1.033 167 E HN 0.367 nan 8.360 nan 0.000 0.409 168 L N 1.744 122.971 121.223 0.006 0.000 2.362 168 L HA 0.314 4.654 4.340 0.000 0.000 0.271 168 L C -0.337 176.537 176.870 0.006 0.000 1.002 168 L CA -0.840 54.003 54.840 0.006 0.000 0.818 168 L CB 1.770 43.831 42.059 0.004 0.000 1.298 168 L HN 0.446 nan 8.230 nan 0.000 0.420 169 D N 1.351 121.755 120.400 0.006 0.000 2.359 169 D HA 0.125 4.765 4.640 0.000 0.000 0.230 169 D C 0.865 177.168 176.300 0.005 0.000 1.118 169 D CA -0.467 53.536 54.000 0.006 0.000 0.844 169 D CB 1.600 42.404 40.800 0.007 0.000 1.059 169 D HN 0.737 nan 8.370 nan 0.000 0.493 170 C N 2.675 121.977 119.300 0.004 0.000 2.456 170 C HA 0.419 4.879 4.460 0.000 0.000 0.279 170 C C 1.350 176.342 174.990 0.003 0.000 1.427 170 C CA 0.222 59.242 59.018 0.003 0.000 1.778 170 C CB -1.379 26.362 27.740 0.003 0.000 1.842 170 C HN 0.758 nan 8.230 nan 0.000 0.531 171 G N 0.567 109.369 108.800 0.004 0.000 2.888 171 G HA2 0.027 3.987 3.960 0.000 0.000 0.441 171 G HA3 0.027 3.987 3.960 0.000 0.000 0.441 171 G C -1.141 173.761 174.900 0.003 0.000 1.461 171 G CA 0.106 45.208 45.100 0.004 0.000 0.897 171 G HN 1.408 nan 8.290 nan 0.000 0.547 172 I N -0.586 119.986 120.570 0.003 0.000 2.656 172 I HA 0.545 4.715 4.170 0.000 0.000 0.292 172 I C -0.252 175.866 176.117 0.002 0.000 1.144 172 I CA -1.219 60.083 61.300 0.003 0.000 1.038 172 I CB 1.862 39.864 38.000 0.003 0.000 1.244 172 I HN 0.635 nan 8.210 nan 0.000 0.420 173 E N 4.849 125.050 120.200 0.002 0.000 2.414 173 E HA 0.248 4.598 4.350 0.000 0.000 0.263 173 E C -0.142 176.459 176.600 0.002 0.000 1.000 173 E CA 0.107 56.509 56.400 0.002 0.000 0.914 173 E CB 0.335 30.036 29.700 0.002 0.000 0.948 173 E HN 0.687 nan 8.360 nan 0.000 0.444 174 T N -1.024 113.531 114.554 0.002 0.000 2.937 174 T HA 0.760 5.110 4.350 0.000 0.000 0.283 174 T C 0.230 174.931 174.700 0.002 0.000 1.012 174 T CA -0.176 61.925 62.100 0.002 0.000 0.997 174 T CB 1.622 70.491 68.868 0.002 0.000 1.136 174 T HN 0.573 nan 8.240 nan 0.000 0.551 175 D N 0.000 120.401 120.400 0.002 0.000 6.856 175 D HA 0.000 4.640 4.640 0.000 0.000 0.175 175 D CA 0.000 nan 54.000 nan 0.000 0.868 175 D CB 0.000 nan 40.800 nan 0.000 0.688 175 D HN 0.000 nan 8.370 nan 0.000 0.683