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 2cnn_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 -0.004 0.000 0.593 30 G N -0.138 108.660 108.800 -0.003 0.000 2.588 30 G HA2 0.504 4.464 3.960 0.000 0.000 0.278 30 G HA3 0.504 4.464 3.960 0.000 0.000 0.278 30 G C 0.020 174.918 174.900 -0.003 0.000 1.307 30 G CA -0.884 44.214 45.100 -0.003 0.000 1.016 30 G HN 0.689 nan 8.290 nan 0.000 0.503 31 I N 0.487 121.055 120.570 -0.003 0.000 2.821 31 I HA -0.008 4.162 4.170 0.000 0.000 0.294 31 I C 0.871 176.986 176.117 -0.003 0.000 1.210 31 I CA 0.633 61.931 61.300 -0.003 0.000 1.430 31 I CB 0.393 38.391 38.000 -0.003 0.000 1.356 31 I HN 0.223 nan 8.210 nan 0.000 0.563 32 S N 7.873 123.571 115.700 -0.003 0.000 2.456 32 S HA 0.663 5.133 4.470 0.000 0.000 0.316 32 S C -0.599 173.998 174.600 -0.005 0.000 1.089 32 S CA -0.732 57.466 58.200 -0.004 0.000 1.101 32 S CB 0.471 63.669 63.200 -0.003 0.000 0.995 32 S HN 0.424 nan 8.310 nan 0.000 0.468 33 L N 3.942 125.161 121.223 -0.006 0.000 2.329 33 L HA 0.548 4.888 4.340 0.000 0.000 0.279 33 L C -0.826 176.037 176.870 -0.013 0.000 1.014 33 L CA -0.737 54.097 54.840 -0.010 0.000 0.814 33 L CB 1.857 43.910 42.059 -0.010 0.000 1.257 33 L HN 0.575 nan 8.230 nan 0.000 0.424 34 D N 1.157 121.545 120.400 -0.019 0.000 2.930 34 D HA 0.165 4.805 4.640 0.000 0.000 0.304 34 D C 0.567 176.834 176.300 -0.055 0.000 1.298 34 D CA -0.078 53.905 54.000 -0.027 0.000 0.949 34 D CB 0.358 41.146 40.800 -0.020 0.000 1.013 34 D HN 0.337 nan 8.370 nan 0.000 0.510 35 N N -0.135 118.534 118.700 -0.052 0.000 2.373 35 N HA -0.001 4.739 4.740 0.000 0.000 0.181 35 N C 0.020 175.468 175.510 -0.103 0.000 1.082 35 N CA 0.222 53.229 53.050 -0.072 0.000 0.885 35 N CB 0.516 38.978 38.487 -0.042 0.000 0.977 35 N HN 0.268 nan 8.380 nan 0.000 0.462 36 S N -0.588 115.063 115.700 -0.082 0.000 2.542 36 S HA 0.456 4.926 4.470 0.000 0.000 0.293 36 S C -0.673 173.910 174.600 -0.029 0.000 1.089 36 S CA -0.834 57.327 58.200 -0.064 0.000 0.961 36 S CB 1.263 64.472 63.200 0.015 0.000 1.062 36 S HN -0.016 nan 8.310 nan 0.000 0.483 37 Y N 1.876 122.213 120.300 0.061 0.000 2.597 37 Y HA 0.179 4.730 4.550 0.000 0.000 0.336 37 Y C 1.192 177.149 175.900 0.094 0.000 1.216 37 Y CA 0.214 58.364 58.100 0.083 0.000 1.463 37 Y CB 0.584 39.099 38.460 0.091 0.000 1.303 37 Y HN 0.712 nan 8.280 nan 0.000 0.576 38 K N 3.830 124.417 120.400 0.312 0.000 2.363 38 K HA 0.088 4.408 4.320 0.000 0.000 0.289 38 K C -0.210 176.563 176.600 0.287 0.000 1.063 38 K CA -0.083 56.336 56.287 0.220 0.000 0.967 38 K CB 0.121 32.728 32.500 0.178 0.000 0.987 38 K HN 0.666 nan 8.250 nan 0.000 0.473 39 M N 3.769 123.485 119.600 0.193 0.000 2.589 39 M HA 0.037 4.517 4.480 0.000 0.000 0.344 39 M C -0.316 176.061 176.300 0.129 0.000 1.168 39 M CA 0.014 55.424 55.300 0.183 0.000 0.956 39 M CB 0.325 33.007 32.600 0.136 0.000 1.370 39 M HN 0.563 nan 8.290 nan 0.000 0.518 40 D N -0.966 119.487 120.400 0.088 0.000 2.525 40 D HA 0.056 4.696 4.640 0.000 0.000 0.229 40 D C 0.013 176.314 176.300 0.001 0.000 1.202 40 D CA -0.311 53.702 54.000 0.022 0.000 0.828 40 D CB -0.448 40.337 40.800 -0.025 0.000 1.008 40 D HN 0.074 nan 8.370 nan 0.000 0.493 41 Y N 0.900 121.201 120.300 0.001 0.000 2.335 41 Y HA 0.168 4.718 4.550 -0.000 0.000 0.348 41 Y C -0.782 175.110 175.900 -0.013 0.000 1.280 41 Y CA -1.480 56.621 58.100 0.002 0.000 1.504 41 Y CB -0.027 38.438 38.460 0.008 0.000 1.366 41 Y HN -0.138 nan 8.280 nan 0.000 0.621 42 P HA -0.163 nan 4.420 nan 0.000 0.216 42 P C -0.786 176.544 177.300 0.049 0.000 1.150 42 P CA 1.720 64.866 63.100 0.076 0.000 0.843 42 P CB 0.273 32.017 31.700 0.072 0.000 0.787 43 E N -2.202 118.033 120.200 0.058 0.000 2.256 43 E HA 0.258 4.608 4.350 0.000 0.000 0.267 43 E C 0.689 177.250 176.600 -0.064 0.000 0.892 43 E CA -0.739 55.653 56.400 -0.013 0.000 0.775 43 E CB 1.224 30.916 29.700 -0.013 0.000 1.207 43 E HN -0.175 nan 8.360 nan 0.000 0.420 44 M N 0.840 120.319 119.600 -0.203 0.000 2.200 44 M HA 0.097 4.577 4.480 0.000 0.000 0.265 44 M C 0.879 176.939 176.300 -0.400 0.000 1.066 44 M CA 1.284 56.334 55.300 -0.416 0.000 1.127 44 M CB -0.768 31.315 32.600 -0.862 0.000 1.379 44 M HN 0.836 nan 8.290 nan 0.000 0.420 45 G N -0.212 108.438 108.800 -0.249 0.000 2.343 45 G HA2 0.033 3.993 3.960 0.000 0.000 0.465 45 G HA3 0.033 3.993 3.960 0.000 0.000 0.465 45 G C -1.216 173.780 174.900 0.160 0.000 1.282 45 G CA -1.040 44.072 45.100 0.019 0.000 0.996 45 G HN 0.218 nan 8.290 nan 0.000 0.521 46 L N -0.755 120.619 121.223 0.252 0.000 2.399 46 L HA 0.627 4.967 4.340 0.000 0.000 0.266 46 L C 0.488 177.332 176.870 -0.043 0.000 1.114 46 L CA -0.701 54.243 54.840 0.173 0.000 0.804 46 L CB 1.667 43.892 42.059 0.276 0.000 1.146 46 L HN 0.749 nan 8.230 nan 0.000 0.451 47 C N 4.679 123.889 119.300 -0.150 0.000 2.534 47 C HA 0.501 4.961 4.460 0.000 0.000 0.309 47 C C -0.047 174.727 174.990 -0.360 0.000 1.072 47 C CA -0.590 58.142 59.018 -0.477 0.000 1.441 47 C CB -0.945 26.467 27.740 -0.548 0.000 1.906 47 C HN 0.642 nan 8.230 nan 0.000 0.429 48 I N 6.876 127.201 120.570 -0.410 0.000 2.352 48 I HA 0.365 4.535 4.170 0.000 0.000 0.290 48 I C -0.103 175.873 176.117 -0.236 0.000 1.036 48 I CA 0.020 61.193 61.300 -0.213 0.000 1.336 48 I CB 0.748 38.702 38.000 -0.076 0.000 1.407 48 I HN 0.414 nan 8.210 nan 0.000 0.497 49 I N 7.896 128.373 120.570 -0.154 0.000 2.355 49 I HA 0.369 4.539 4.170 0.000 0.000 0.288 49 I C 0.062 176.139 176.117 -0.066 0.000 0.999 49 I CA -0.389 60.834 61.300 -0.130 0.000 1.163 49 I CB 1.355 39.290 38.000 -0.109 0.000 1.316 49 I HN 0.440 nan 8.210 nan 0.000 0.454 50 I N 5.915 126.456 120.570 -0.047 0.000 2.306 50 I HA 0.187 4.357 4.170 0.000 0.000 0.288 50 I C 0.144 176.249 176.117 -0.020 0.000 1.036 50 I CA -0.355 60.934 61.300 -0.018 0.000 1.221 50 I CB 0.799 38.806 38.000 0.012 0.000 1.385 50 I HN 0.471 nan 8.210 nan 0.000 0.472 51 N N 5.936 124.618 118.700 -0.029 0.000 2.609 51 N HA 0.220 4.960 4.740 0.000 0.000 0.234 51 N C -0.962 174.513 175.510 -0.059 0.000 1.001 51 N CA -0.413 52.617 53.050 -0.032 0.000 0.926 51 N CB 0.455 38.925 38.487 -0.029 0.000 1.130 51 N HN 0.335 nan 8.380 nan 0.000 0.510 52 N N 2.519 121.179 118.700 -0.066 0.000 2.485 52 N HA 0.143 4.883 4.740 0.000 0.000 0.243 52 N C 0.480 175.890 175.510 -0.167 0.000 0.987 52 N CA -0.162 52.772 53.050 -0.194 0.000 0.940 52 N CB 1.684 40.031 38.487 -0.233 0.000 1.122 52 N HN 0.600 nan 8.380 nan 0.000 0.509 53 K N 1.671 121.966 120.400 -0.174 0.000 2.262 53 K HA 0.213 4.533 4.320 0.000 0.000 0.200 53 K C -0.346 176.263 176.600 0.016 0.000 1.058 53 K CA 0.367 56.639 56.287 -0.025 0.000 0.974 53 K CB 0.428 32.921 32.500 -0.011 0.000 0.910 53 K HN 0.334 nan 8.250 nan 0.000 0.484 54 N N 0.837 119.454 118.700 -0.139 0.000 2.408 54 N HA 0.213 4.953 4.740 0.000 0.000 0.280 54 N C -1.280 174.106 175.510 -0.207 0.000 1.002 54 N CA -0.207 52.828 53.050 -0.025 0.000 0.907 54 N CB 1.161 39.650 38.487 0.004 0.000 1.161 54 N HN -0.060 nan 8.380 nan 0.000 0.488 55 F N 0.141 120.154 119.950 0.105 0.000 2.507 55 F HA 0.310 4.837 4.527 0.000 0.000 0.327 55 F C 1.318 177.232 175.800 0.189 0.000 1.068 55 F CA -0.736 57.334 58.000 0.117 0.000 0.965 55 F CB 0.745 39.796 39.000 0.085 0.000 1.192 55 F HN 0.270 nan 8.300 nan 0.000 0.476 56 H N 2.844 122.024 119.070 0.183 0.000 3.034 56 H HA 0.007 4.563 4.556 -0.000 0.000 0.324 56 H C 0.741 176.133 175.328 0.106 0.000 1.015 56 H CA -0.420 55.694 56.048 0.111 0.000 1.429 56 H CB 1.002 30.818 29.762 0.091 0.000 1.429 56 H HN 0.462 nan 8.280 nan 0.000 0.585 57 K N 1.898 122.399 120.400 0.168 0.000 2.113 57 K HA -0.169 4.151 4.320 0.000 0.000 0.208 57 K C 2.188 178.843 176.600 0.091 0.000 1.047 57 K CA 1.540 57.888 56.287 0.101 0.000 0.928 57 K CB -0.484 32.048 32.500 0.053 0.000 0.716 57 K HN 0.648 nan 8.250 nan 0.000 0.446 58 S N 0.604 116.369 115.700 0.108 0.000 2.420 58 S HA -0.162 4.308 4.470 0.000 0.000 0.237 58 S C 2.056 176.702 174.600 0.076 0.000 1.023 58 S CA 1.899 60.152 58.200 0.088 0.000 0.991 58 S CB -0.867 62.396 63.200 0.106 0.000 0.792 58 S HN 0.531 nan 8.310 nan 0.000 0.488 59 T N -2.833 111.779 114.554 0.096 0.000 3.054 59 T HA 0.440 4.790 4.350 0.000 0.000 0.259 59 T C 1.822 176.507 174.700 -0.026 0.000 1.092 59 T CA 0.911 63.034 62.100 0.038 0.000 1.121 59 T CB -0.589 68.312 68.868 0.056 0.000 0.912 59 T HN 1.162 nan 8.240 nan 0.000 0.489 60 G N 1.702 110.503 108.800 0.002 0.000 2.189 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 60 G C 0.175 175.014 174.900 -0.100 0.000 0.975 60 G CA 0.405 45.483 45.100 -0.037 0.000 0.644 60 G HN 0.606 nan 8.290 nan 0.000 0.537 61 M N 2.409 121.916 119.600 -0.154 0.000 2.252 61 M HA 0.257 4.737 4.480 0.000 0.000 0.348 61 M C 1.413 177.613 176.300 -0.166 0.000 1.334 61 M CA 0.898 55.981 55.300 -0.361 0.000 1.071 61 M CB 0.338 32.529 32.600 -0.682 0.000 1.763 61 M HN 0.448 nan 8.290 nan 0.000 0.452 62 T N 0.493 114.937 114.554 -0.183 0.000 2.918 62 T HA 0.261 4.612 4.350 0.000 0.000 0.302 62 T C 0.455 175.286 174.700 0.219 0.000 1.045 62 T CA -1.103 61.012 62.100 0.024 0.000 1.114 62 T CB 0.605 69.472 68.868 -0.002 0.000 0.965 62 T HN 0.726 nan 8.240 nan 0.000 0.540 63 S N 2.495 118.324 115.700 0.215 0.000 2.560 63 S HA 0.184 4.654 4.470 0.000 0.000 0.284 63 S C 0.160 174.876 174.600 0.193 0.000 1.327 63 S CA -0.904 57.449 58.200 0.256 0.000 1.055 63 S CB 0.083 63.376 63.200 0.155 0.000 0.868 63 S HN 0.749 nan 8.310 nan 0.000 0.506 64 R N 2.401 123.009 120.500 0.181 0.000 3.235 64 R HA 0.216 4.556 4.340 0.000 0.000 0.232 64 R C -0.215 176.114 176.300 0.048 0.000 1.475 64 R CA -0.128 56.010 56.100 0.065 0.000 1.405 64 R CB 0.066 30.357 30.300 -0.015 0.000 1.266 64 R HN 0.593 nan 8.270 nan 0.000 0.650 65 S N 0.675 116.405 115.700 0.050 0.000 2.558 65 S HA 0.146 4.616 4.470 0.000 0.000 0.293 65 S C 1.463 176.076 174.600 0.023 0.000 1.292 65 S CA 0.982 59.203 58.200 0.035 0.000 1.063 65 S CB 1.008 64.228 63.200 0.033 0.000 0.831 65 S HN 0.922 nan 8.310 nan 0.000 0.499 66 G N 2.304 111.115 108.800 0.018 0.000 2.195 66 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 66 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 66 G C 0.948 175.854 174.900 0.009 0.000 0.984 66 G CA 0.596 45.704 45.100 0.013 0.000 0.633 66 G HN 0.719 nan 8.290 nan 0.000 0.525 67 T N 0.104 114.664 114.554 0.009 0.000 2.915 67 T HA 0.003 4.353 4.350 0.000 0.000 0.269 67 T C 1.965 176.666 174.700 0.002 0.000 1.071 67 T CA 2.051 64.154 62.100 0.004 0.000 1.132 67 T CB -0.305 68.565 68.868 0.003 0.000 0.878 67 T HN 0.338 nan 8.240 nan 0.000 0.479 68 D N 0.592 120.994 120.400 0.004 0.000 2.178 68 D HA -0.044 4.596 4.640 0.000 0.000 0.202 68 D C 2.184 178.486 176.300 0.003 0.000 0.974 68 D CA 0.703 54.704 54.000 0.002 0.000 0.841 68 D CB -0.353 40.448 40.800 0.003 0.000 0.953 68 D HN 0.311 nan 8.370 nan 0.000 0.478 69 V N 1.370 121.287 119.914 0.005 0.000 2.343 69 V HA -0.218 3.902 4.120 0.000 0.000 0.247 69 V C 1.892 177.990 176.094 0.007 0.000 1.051 69 V CA 1.675 63.979 62.300 0.006 0.000 1.036 69 V CB -0.385 31.441 31.823 0.006 0.000 0.654 69 V HN 0.054 nan 8.190 nan 0.000 0.451 70 D N 0.461 120.865 120.400 0.007 0.000 2.097 70 D HA -0.114 4.526 4.640 0.000 0.000 0.195 70 D C 2.252 178.559 176.300 0.011 0.000 0.989 70 D CA 1.701 55.706 54.000 0.009 0.000 0.827 70 D CB -0.423 40.381 40.800 0.007 0.000 0.966 70 D HN 0.415 nan 8.370 nan 0.000 0.456 71 A N 0.904 123.726 122.820 0.004 0.000 1.908 71 A HA -0.085 4.235 4.320 0.000 0.000 0.218 71 A C 2.291 179.880 177.584 0.009 0.000 1.181 71 A CA 2.405 54.442 52.037 0.000 0.000 0.627 71 A CB -0.757 18.239 19.000 -0.008 0.000 0.818 71 A HN 0.245 nan 8.150 nan 0.000 0.445 72 A N -0.047 122.779 122.820 0.009 0.000 1.898 72 A HA -0.185 4.135 4.320 0.000 0.000 0.216 72 A C 2.042 179.637 177.584 0.019 0.000 1.181 72 A CA 1.918 53.962 52.037 0.012 0.000 0.620 72 A CB -0.650 18.355 19.000 0.008 0.000 0.819 72 A HN 0.544 nan 8.150 nan 0.000 0.442 73 N N 0.293 119.003 118.700 0.017 0.000 2.084 73 N HA -0.104 4.636 4.740 0.000 0.000 0.190 73 N C 1.601 177.132 175.510 0.036 0.000 1.030 73 N CA 1.636 54.696 53.050 0.016 0.000 0.849 73 N CB -0.467 38.026 38.487 0.010 0.000 1.012 73 N HN 0.477 nan 8.380 nan 0.000 0.423 74 L N 0.325 121.586 121.223 0.063 0.000 2.046 74 L HA -0.090 4.250 4.340 0.000 0.000 0.208 74 L C 2.679 179.662 176.870 0.187 0.000 1.077 74 L CA 1.039 55.970 54.840 0.151 0.000 0.747 74 L CB -0.375 41.753 42.059 0.114 0.000 0.896 74 L HN 0.195 nan 8.230 nan 0.000 0.432 75 R N 0.273 120.828 120.500 0.092 0.000 2.083 75 R HA -0.250 4.090 4.340 0.000 0.000 0.237 75 R C 2.279 178.632 176.300 0.087 0.000 1.137 75 R CA 1.969 58.116 56.100 0.079 0.000 0.951 75 R CB -0.093 30.229 30.300 0.037 0.000 0.851 75 R HN 0.215 nan 8.270 nan 0.000 0.434 76 E N -0.342 119.890 120.200 0.054 0.000 2.072 76 E HA -0.112 4.238 4.350 0.000 0.000 0.191 76 E C 1.680 178.289 176.600 0.016 0.000 0.985 76 E CA 2.177 58.596 56.400 0.032 0.000 0.801 76 E CB -0.266 29.442 29.700 0.012 0.000 0.750 76 E HN 0.306 nan 8.360 nan 0.000 0.452 77 T N -0.127 114.421 114.554 -0.009 0.000 2.684 77 T HA -0.134 4.216 4.350 0.000 0.000 0.267 77 T C 1.408 175.991 174.700 -0.196 0.000 1.036 77 T CA 1.597 63.620 62.100 -0.128 0.000 1.148 77 T CB -0.484 68.260 68.868 -0.207 0.000 0.863 77 T HN 0.160 nan 8.240 nan 0.000 0.436 78 F N 0.945 120.875 119.950 -0.035 0.000 2.456 78 F HA 0.181 4.708 4.527 -0.000 0.000 0.298 78 F C 2.482 178.332 175.800 0.084 0.000 1.104 78 F CA 0.337 58.329 58.000 -0.014 0.000 1.435 78 F CB -0.236 38.681 39.000 -0.138 0.000 1.078 78 F HN -0.029 nan 8.300 nan 0.000 0.546 79 R N 0.636 121.245 120.500 0.182 0.000 2.081 79 R HA -0.153 4.187 4.340 0.000 0.000 0.235 79 R C 1.769 178.124 176.300 0.091 0.000 1.131 79 R CA 1.637 57.814 56.100 0.128 0.000 0.960 79 R CB -0.272 30.075 30.300 0.077 0.000 0.856 79 R HN 0.157 nan 8.270 nan 0.000 0.436 80 N N 0.611 119.340 118.700 0.048 0.000 2.453 80 N HA -0.092 4.648 4.740 0.000 0.000 0.183 80 N C 1.221 176.749 175.510 0.030 0.000 1.041 80 N CA 0.768 53.831 53.050 0.020 0.000 0.900 80 N CB 0.116 38.595 38.487 -0.014 0.000 0.961 80 N HN 0.335 nan 8.380 nan 0.000 0.443 81 L N 0.545 121.813 121.223 0.076 0.000 2.592 81 L HA 0.136 4.476 4.340 0.000 0.000 0.227 81 L C 0.091 177.045 176.870 0.141 0.000 1.127 81 L CA 0.028 54.944 54.840 0.128 0.000 0.884 81 L CB 0.087 42.265 42.059 0.199 0.000 1.065 81 L HN -0.075 nan 8.230 nan 0.000 0.457 82 K N -1.719 118.746 120.400 0.108 0.000 3.291 82 K HA -0.203 4.117 4.320 0.000 0.000 0.290 82 K C -0.735 175.849 176.600 -0.026 0.000 1.235 82 K CA 0.783 57.086 56.287 0.026 0.000 0.848 82 K CB -2.643 29.835 32.500 -0.036 0.000 1.295 82 K HN 0.203 nan 8.250 nan 0.000 0.497 83 Y N 1.215 121.560 120.300 0.076 0.000 2.307 83 Y HA 0.221 4.771 4.550 -0.000 0.000 0.324 83 Y C 1.266 177.186 175.900 0.033 0.000 1.238 83 Y CA -0.506 57.632 58.100 0.062 0.000 1.280 83 Y CB 0.858 39.376 38.460 0.097 0.000 1.248 83 Y HN 0.068 nan 8.280 nan 0.000 0.508 84 E N 2.376 122.666 120.200 0.149 0.000 1.941 84 E HA 0.295 4.645 4.350 0.000 0.000 0.275 84 E C -1.415 175.231 176.600 0.077 0.000 1.113 84 E CA -0.324 56.127 56.400 0.085 0.000 0.878 84 E CB 0.252 29.985 29.700 0.055 0.000 1.070 84 E HN 0.395 nan 8.360 nan 0.000 0.399 85 V N 5.733 125.685 119.914 0.064 0.000 2.530 85 V HA 0.283 4.403 4.120 0.000 0.000 0.282 85 V C 0.318 176.412 176.094 0.000 0.000 1.048 85 V CA -0.137 62.172 62.300 0.015 0.000 0.997 85 V CB 1.019 32.861 31.823 0.031 0.000 0.987 85 V HN 0.640 nan 8.190 nan 0.000 0.477 86 R N 3.594 124.079 120.500 -0.025 0.000 2.451 86 R HA 0.400 4.740 4.340 0.000 0.000 0.307 86 R C -0.785 175.497 176.300 -0.030 0.000 0.965 86 R CA -0.625 55.467 56.100 -0.014 0.000 0.865 86 R CB 1.702 32.004 30.300 0.004 0.000 1.174 86 R HN 0.767 nan 8.270 nan 0.000 0.455 87 N N 1.546 120.233 118.700 -0.021 0.000 2.443 87 N HA 0.245 4.985 4.740 0.000 0.000 0.295 87 N C -1.136 174.363 175.510 -0.017 0.000 1.076 87 N CA -0.441 52.593 53.050 -0.026 0.000 0.919 87 N CB 0.917 39.392 38.487 -0.020 0.000 1.176 87 N HN 0.165 nan 8.380 nan 0.000 0.487 88 K N 2.241 122.629 120.400 -0.020 0.000 2.471 88 K HA 0.404 4.724 4.320 0.000 0.000 0.252 88 K C -1.309 175.276 176.600 -0.024 0.000 0.938 88 K CA -0.740 55.538 56.287 -0.015 0.000 0.796 88 K CB 1.390 33.886 32.500 -0.006 0.000 1.161 88 K HN 0.650 nan 8.250 nan 0.000 0.425 89 N N 1.807 120.491 118.700 -0.026 0.000 2.361 89 N HA 0.179 4.919 4.740 0.000 0.000 0.302 89 N C -1.020 174.456 175.510 -0.056 0.000 1.074 89 N CA -0.391 52.635 53.050 -0.041 0.000 0.850 89 N CB 1.093 39.559 38.487 -0.034 0.000 1.228 89 N HN 0.445 nan 8.380 nan 0.000 0.491 90 D N 0.852 121.193 120.400 -0.099 0.000 2.890 90 D HA -0.180 4.460 4.640 0.000 0.000 0.226 90 D C -0.454 175.789 176.300 -0.095 0.000 1.207 90 D CA 0.850 54.763 54.000 -0.145 0.000 0.764 90 D CB -0.847 39.885 40.800 -0.113 0.000 0.948 90 D HN 0.386 nan 8.370 nan 0.000 0.404 91 L N 0.488 121.660 121.223 -0.085 0.000 2.307 91 L HA 0.348 4.688 4.340 0.000 0.000 0.282 91 L C 1.646 178.485 176.870 -0.051 0.000 1.051 91 L CA -0.755 54.061 54.840 -0.041 0.000 0.804 91 L CB 1.328 43.380 42.059 -0.013 0.000 1.197 91 L HN 0.147 nan 8.230 nan 0.000 0.431 92 T N -1.183 113.354 114.554 -0.029 0.000 2.766 92 T HA 0.129 4.479 4.350 0.000 0.000 0.295 92 T C 1.304 176.004 174.700 -0.000 0.000 1.024 92 T CA -0.582 61.493 62.100 -0.043 0.000 1.018 92 T CB 0.731 69.595 68.868 -0.007 0.000 1.002 92 T HN 0.775 nan 8.240 nan 0.000 0.532 93 R N 0.678 121.185 120.500 0.012 0.000 2.096 93 R HA -0.139 4.201 4.340 0.000 0.000 0.235 93 R C 1.621 177.943 176.300 0.038 0.000 1.127 93 R CA 1.687 57.805 56.100 0.031 0.000 0.968 93 R CB -0.637 29.682 30.300 0.031 0.000 0.861 93 R HN 0.694 nan 8.270 nan 0.000 0.440 94 E N 1.320 121.541 120.200 0.034 0.000 2.072 94 E HA -0.125 4.225 4.350 0.000 0.000 0.191 94 E C 1.852 178.472 176.600 0.033 0.000 0.985 94 E CA 1.585 58.007 56.400 0.037 0.000 0.801 94 E CB -0.018 29.703 29.700 0.035 0.000 0.750 94 E HN 0.553 nan 8.360 nan 0.000 0.452 95 E N 0.216 120.432 120.200 0.027 0.000 2.152 95 E HA -0.102 4.248 4.350 0.000 0.000 0.192 95 E C 2.033 178.649 176.600 0.026 0.000 0.983 95 E CA 0.600 57.012 56.400 0.020 0.000 0.818 95 E CB -0.063 29.647 29.700 0.016 0.000 0.758 95 E HN 0.275 nan 8.360 nan 0.000 0.467 96 I N 0.651 121.245 120.570 0.040 0.000 2.179 96 I HA -0.251 3.919 4.170 0.000 0.000 0.242 96 I C 2.313 178.480 176.117 0.085 0.000 1.088 96 I CA 0.856 62.194 61.300 0.064 0.000 1.357 96 I CB -0.180 37.863 38.000 0.073 0.000 1.051 96 I HN 0.002 nan 8.210 nan 0.000 0.409 97 V N 0.693 120.662 119.914 0.092 0.000 2.343 97 V HA -0.293 3.827 4.120 0.000 0.000 0.247 97 V C 2.465 178.551 176.094 -0.013 0.000 1.051 97 V CA 2.109 64.489 62.300 0.134 0.000 1.036 97 V CB -0.629 31.293 31.823 0.165 0.000 0.654 97 V HN 0.484 nan 8.190 nan 0.000 0.451 98 E N -0.104 120.083 120.200 -0.022 0.000 2.072 98 E HA -0.251 4.099 4.350 0.000 0.000 0.191 98 E C 2.174 178.707 176.600 -0.112 0.000 0.985 98 E CA 1.373 57.725 56.400 -0.079 0.000 0.801 98 E CB -0.111 29.568 29.700 -0.035 0.000 0.750 98 E HN 0.452 nan 8.360 nan 0.000 0.452 99 L N 0.594 121.788 121.223 -0.048 0.000 1.994 99 L HA -0.202 4.138 4.340 0.000 0.000 0.208 99 L C 2.227 179.077 176.870 -0.033 0.000 1.071 99 L CA 1.799 56.627 54.840 -0.020 0.000 0.745 99 L CB -0.418 41.660 42.059 0.032 0.000 0.892 99 L HN 0.221 nan 8.230 nan 0.000 0.431 100 M N -0.696 118.888 119.600 -0.026 0.000 2.117 100 M HA -0.198 4.283 4.480 0.000 0.000 0.262 100 M C 2.491 178.493 176.300 -0.496 0.000 1.065 100 M CA 1.713 57.019 55.300 0.010 0.000 1.114 100 M CB -1.272 31.474 32.600 0.244 0.000 1.361 100 M HN 0.364 nan 8.290 nan 0.000 0.408 101 R N 0.581 120.522 120.500 -0.932 0.000 2.073 101 R HA -0.171 4.169 4.340 0.000 0.000 0.234 101 R C 1.641 177.628 176.300 -0.523 0.000 1.134 101 R CA 1.974 57.371 56.100 -1.171 0.000 0.952 101 R CB -0.081 29.669 30.300 -0.918 0.000 0.850 101 R HN 0.236 nan 8.270 nan 0.000 0.433 102 D N -0.151 120.065 120.400 -0.306 0.000 2.097 102 D HA -0.138 4.502 4.640 0.000 0.000 0.195 102 D C 1.945 178.174 176.300 -0.118 0.000 0.989 102 D CA 1.311 55.211 54.000 -0.167 0.000 0.827 102 D CB -0.243 40.496 40.800 -0.100 0.000 0.966 102 D HN 0.104 nan 8.370 nan 0.000 0.456 103 V N 1.271 121.145 119.914 -0.067 0.000 2.407 103 V HA -0.221 3.899 4.120 0.000 0.000 0.248 103 V C 2.523 178.645 176.094 0.047 0.000 1.055 103 V CA 1.960 64.298 62.300 0.063 0.000 1.049 103 V CB -0.687 31.283 31.823 0.245 0.000 0.662 103 V HN 0.285 nan 8.190 nan 0.000 0.455 104 S N -0.584 114.957 115.700 -0.266 0.000 2.447 104 S HA -0.119 4.352 4.470 0.000 0.000 0.233 104 S C 1.765 176.245 174.600 -0.199 0.000 1.006 104 S CA 0.690 58.587 58.200 -0.506 0.000 0.957 104 S CB -0.255 62.339 63.200 -1.010 0.000 0.773 104 S HN 0.474 nan 8.310 nan 0.000 0.507 105 K N 1.298 121.606 120.400 -0.154 0.000 2.418 105 K HA 0.271 4.592 4.320 0.000 0.000 0.195 105 K C 0.554 177.123 176.600 -0.052 0.000 1.035 105 K CA 0.217 56.446 56.287 -0.096 0.000 1.003 105 K CB -0.076 32.358 32.500 -0.110 0.000 0.793 105 K HN 0.642 nan 8.250 nan 0.000 0.494 106 E N 1.242 121.415 120.200 -0.046 0.000 2.392 106 E HA -0.022 4.328 4.350 0.000 0.000 0.256 106 E C -0.315 176.208 176.600 -0.127 0.000 1.145 106 E CA -0.149 56.170 56.400 -0.135 0.000 0.929 106 E CB 0.506 30.041 29.700 -0.275 0.000 0.998 106 E HN -0.063 nan 8.360 nan 0.000 0.442 107 D N 0.948 121.251 120.400 -0.161 0.000 2.380 107 D HA 0.032 4.672 4.640 0.000 0.000 0.230 107 D C -0.119 176.090 176.300 -0.151 0.000 1.154 107 D CA -0.024 53.926 54.000 -0.083 0.000 0.859 107 D CB 0.238 41.008 40.800 -0.051 0.000 1.045 107 D HN 0.462 nan 8.370 nan 0.000 0.495 108 H N 2.186 121.238 119.070 -0.029 0.000 2.524 108 H HA 0.074 4.630 4.556 0.000 0.000 0.280 108 H C 1.546 176.832 175.328 -0.071 0.000 1.018 108 H CA -0.146 55.880 56.048 -0.038 0.000 1.165 108 H CB 0.612 30.352 29.762 -0.036 0.000 1.411 108 H HN 0.313 nan 8.280 nan 0.000 0.569 109 S N 1.114 116.841 115.700 0.045 0.000 2.380 109 S HA -0.173 4.297 4.470 0.000 0.000 0.229 109 S C 1.770 176.386 174.600 0.027 0.000 1.043 109 S CA 1.440 59.658 58.200 0.031 0.000 1.038 109 S CB -0.020 63.211 63.200 0.051 0.000 0.872 109 S HN 0.501 nan 8.310 nan 0.000 0.456 110 K N 0.459 120.884 120.400 0.041 0.000 2.437 110 K HA 0.164 4.484 4.320 0.000 0.000 0.198 110 K C 0.068 176.693 176.600 0.042 0.000 1.024 110 K CA 0.098 56.450 56.287 0.107 0.000 1.148 110 K CB 0.300 32.850 32.500 0.084 0.000 0.860 110 K HN 0.207 nan 8.250 nan 0.000 0.515 111 R N -0.129 120.310 120.500 -0.102 0.000 2.460 111 R HA 0.222 4.562 4.340 0.000 0.000 0.303 111 R C 0.577 176.658 176.300 -0.365 0.000 0.968 111 R CA -0.303 55.729 56.100 -0.114 0.000 0.889 111 R CB 1.583 31.900 30.300 0.028 0.000 1.123 111 R HN -0.080 nan 8.270 nan 0.000 0.455 112 S N 0.369 115.937 115.700 -0.218 0.000 2.414 112 S HA -0.055 4.415 4.470 0.000 0.000 0.227 112 S C 0.650 175.170 174.600 -0.134 0.000 1.022 112 S CA 0.952 59.039 58.200 -0.189 0.000 0.958 112 S CB 0.098 63.347 63.200 0.083 0.000 0.797 112 S HN 0.797 nan 8.310 nan 0.000 0.493 113 S N -0.465 115.204 115.700 -0.052 0.000 2.727 113 S HA 0.727 5.197 4.470 0.000 0.000 0.278 113 S C -1.621 173.065 174.600 0.143 0.000 1.186 113 S CA -0.932 57.275 58.200 0.013 0.000 0.836 113 S CB 1.366 64.600 63.200 0.057 0.000 1.186 113 S HN 0.135 nan 8.310 nan 0.000 0.499 114 F N 0.531 120.422 119.950 -0.099 0.000 2.581 114 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 114 F C -1.749 173.840 175.800 -0.351 0.000 1.113 114 F CA -0.618 57.270 58.000 -0.186 0.000 0.935 114 F CB 1.920 40.726 39.000 -0.323 0.000 1.232 114 F HN 0.609 nan 8.300 nan 0.000 0.445 115 V N 4.897 124.002 119.914 -1.348 0.000 2.709 115 V HA 0.516 4.636 4.120 0.000 0.000 0.308 115 V C -1.150 173.997 176.094 -1.578 0.000 1.062 115 V CA -0.898 60.621 62.300 -1.302 0.000 0.901 115 V CB 1.673 32.824 31.823 -1.120 0.000 1.003 115 V HN 1.005 nan 8.190 nan 0.000 0.425 116 C N 5.616 124.134 119.300 -1.303 0.000 2.431 116 C HA 0.838 5.298 4.460 0.000 0.000 0.321 116 C C -0.718 173.967 174.990 -0.509 0.000 1.202 116 C CA -0.175 58.327 59.018 -0.861 0.000 1.398 116 C CB 0.768 28.079 27.740 -0.715 0.000 2.047 116 C HN 0.726 nan 8.230 nan 0.000 0.465 117 V N 7.375 127.074 119.914 -0.359 0.000 2.448 117 V HA 0.495 4.615 4.120 0.000 0.000 0.295 117 V C -0.287 175.751 176.094 -0.093 0.000 1.025 117 V CA -0.364 61.807 62.300 -0.215 0.000 0.859 117 V CB 1.530 33.210 31.823 -0.238 0.000 0.988 117 V HN 0.775 nan 8.190 nan 0.000 0.431 118 L N 6.247 127.456 121.223 -0.023 0.000 2.305 118 L HA 0.601 4.941 4.340 0.000 0.000 0.284 118 L C -0.787 176.097 176.870 0.024 0.000 1.013 118 L CA -0.363 54.491 54.840 0.022 0.000 0.819 118 L CB 1.426 43.525 42.059 0.066 0.000 1.227 118 L HN 0.437 nan 8.230 nan 0.000 0.417 119 L N 3.423 124.660 121.223 0.023 0.000 2.345 119 L HA 0.679 5.019 4.340 0.000 0.000 0.274 119 L C -0.096 176.806 176.870 0.053 0.000 0.999 119 L CA 0.007 54.861 54.840 0.024 0.000 0.849 119 L CB 1.551 43.612 42.059 0.004 0.000 1.220 119 L HN 0.689 nan 8.230 nan 0.000 0.422 120 S N 0.350 116.095 115.700 0.074 0.000 2.671 120 S HA 0.416 4.886 4.470 0.000 0.000 0.270 120 S C -1.250 173.404 174.600 0.090 0.000 1.166 120 S CA -0.727 57.561 58.200 0.147 0.000 0.868 120 S CB 1.061 64.426 63.200 0.275 0.000 1.190 120 S HN 0.583 nan 8.310 nan 0.000 0.494 121 H N 0.044 119.257 119.070 0.238 0.000 2.546 121 H HA 0.658 5.214 4.556 0.000 0.000 0.365 121 H C 0.653 176.176 175.328 0.326 0.000 1.220 121 H CA 0.780 56.882 56.048 0.091 0.000 1.386 121 H CB 0.982 30.588 29.762 -0.259 0.000 1.510 121 H HN 0.939 nan 8.280 nan 0.000 0.591 122 G N -0.051 109.019 108.800 0.450 0.000 2.495 122 G HA2 0.405 4.365 3.960 0.000 0.000 0.294 122 G HA3 0.405 4.365 3.960 0.000 0.000 0.294 122 G C -1.340 173.744 174.900 0.306 0.000 1.397 122 G CA -0.663 44.694 45.100 0.429 0.000 0.790 122 G HN 0.509 nan 8.290 nan 0.000 0.486 123 E N -0.946 119.371 120.200 0.196 0.000 2.459 123 E HA 0.395 4.745 4.350 0.000 0.000 0.275 123 E C -1.181 175.451 176.600 0.053 0.000 0.987 123 E CA -1.005 55.470 56.400 0.126 0.000 0.828 123 E CB 2.230 32.015 29.700 0.142 0.000 1.428 123 E HN 0.420 nan 8.360 nan 0.000 0.457 124 E N 0.085 120.306 120.200 0.034 0.000 2.493 124 E HA 0.131 4.481 4.350 0.000 0.000 0.255 124 E C 0.652 177.246 176.600 -0.010 0.000 0.999 124 E CA 1.647 58.054 56.400 0.012 0.000 0.934 124 E CB -0.071 29.634 29.700 0.009 0.000 0.940 124 E HN 0.716 nan 8.360 nan 0.000 0.473 125 G N 3.933 112.721 108.800 -0.019 0.000 2.168 125 G HA2 -0.274 3.686 3.960 0.000 0.000 0.263 125 G HA3 -0.274 3.686 3.960 0.000 0.000 0.263 125 G C 0.230 175.089 174.900 -0.068 0.000 0.977 125 G CA 0.456 45.531 45.100 -0.042 0.000 0.659 125 G HN 0.498 nan 8.290 nan 0.000 0.533 126 I N 0.136 120.662 120.570 -0.074 0.000 2.647 126 I HA 0.658 4.828 4.170 0.000 0.000 0.295 126 I C -0.249 175.781 176.117 -0.145 0.000 1.078 126 I CA -1.135 60.071 61.300 -0.157 0.000 1.048 126 I CB 2.306 40.153 38.000 -0.255 0.000 1.239 126 I HN 0.103 nan 8.210 nan 0.000 0.421 127 I N 4.411 124.872 120.570 -0.182 0.000 2.509 127 I HA 0.475 4.646 4.170 0.000 0.000 0.293 127 I C -1.408 174.614 176.117 -0.157 0.000 1.020 127 I CA -0.555 60.709 61.300 -0.060 0.000 1.088 127 I CB 1.803 39.816 38.000 0.021 0.000 1.267 127 I HN 0.342 nan 8.210 nan 0.000 0.430 128 F N 5.082 125.118 119.950 0.144 0.000 2.404 128 F HA 0.539 5.066 4.527 -0.000 0.000 0.345 128 F C 1.094 177.035 175.800 0.234 0.000 1.110 128 F CA -0.013 58.103 58.000 0.193 0.000 1.130 128 F CB 1.611 40.751 39.000 0.234 0.000 1.129 128 F HN 0.448 nan 8.300 nan 0.000 0.500 129 G N 0.404 109.388 108.800 0.307 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 0.830 175.852 174.900 0.204 0.000 1.236 129 G CA -0.050 45.149 45.100 0.164 0.000 0.969 129 G HN 0.682 nan 8.290 nan 0.000 0.504 130 T N -2.020 112.491 114.554 -0.071 0.000 3.035 130 T HA -0.098 4.252 4.350 0.000 0.000 0.268 130 T C 1.221 175.760 174.700 -0.269 0.000 1.109 130 T CA 1.317 63.282 62.100 -0.226 0.000 1.119 130 T CB -0.119 68.515 68.868 -0.389 0.000 0.900 130 T HN 0.582 nan 8.240 nan 0.000 0.503 131 N N 0.675 119.233 118.700 -0.236 0.000 2.194 131 N HA 0.395 5.135 4.740 0.000 0.000 0.231 131 N C 0.430 175.977 175.510 0.062 0.000 1.247 131 N CA 0.088 53.030 53.050 -0.179 0.000 0.884 131 N CB 0.889 39.222 38.487 -0.256 0.000 1.146 131 N HN 0.603 nan 8.380 nan 0.000 0.516 132 G N 0.532 109.443 108.800 0.185 0.000 2.336 132 G HA2 0.213 4.173 3.960 0.000 0.000 0.300 132 G HA3 0.213 4.173 3.960 0.000 0.000 0.300 132 G C -3.616 171.421 174.900 0.229 0.000 1.375 132 G CA -0.859 44.388 45.100 0.245 0.000 0.885 132 G HN 0.005 nan 8.290 nan 0.000 0.599 133 P HA 0.584 nan 4.420 nan 0.000 0.276 133 P C -0.756 176.422 177.300 -0.203 0.000 1.244 133 P CA -0.413 62.443 63.100 -0.407 0.000 0.801 133 P CB 2.047 33.422 31.700 -0.541 0.000 1.006 134 V N 1.846 121.618 119.914 -0.236 0.000 2.569 134 V HA 0.168 4.288 4.120 0.000 0.000 0.301 134 V C -0.367 175.651 176.094 -0.127 0.000 1.044 134 V CA -0.623 61.611 62.300 -0.110 0.000 0.874 134 V CB 1.644 33.446 31.823 -0.034 0.000 1.002 134 V HN 0.457 nan 8.190 nan 0.000 0.424 135 D N 3.460 123.800 120.400 -0.100 0.000 2.425 135 D HA 0.196 4.836 4.640 0.000 0.000 0.247 135 D C 1.252 177.503 176.300 -0.082 0.000 1.147 135 D CA 0.133 54.074 54.000 -0.098 0.000 0.879 135 D CB 1.615 42.362 40.800 -0.089 0.000 1.179 135 D HN 0.376 nan 8.370 nan 0.000 0.456 136 L N 2.353 123.525 121.223 -0.086 0.000 2.079 136 L HA -0.232 4.108 4.340 0.000 0.000 0.210 136 L C 2.213 179.008 176.870 -0.124 0.000 1.081 136 L CA 1.117 55.903 54.840 -0.089 0.000 0.752 136 L CB -0.247 41.757 42.059 -0.091 0.000 0.896 136 L HN 0.282 nan 8.230 nan 0.000 0.433 137 K N 0.718 121.045 120.400 -0.122 0.000 2.103 137 K HA -0.230 4.090 4.320 0.000 0.000 0.207 137 K C 2.028 178.528 176.600 -0.167 0.000 1.048 137 K CA 1.390 57.593 56.287 -0.140 0.000 0.930 137 K CB -0.102 32.328 32.500 -0.116 0.000 0.716 137 K HN -0.062 nan 8.250 nan 0.000 0.444 138 K N 0.685 120.994 120.400 -0.150 0.000 2.057 138 K HA -0.038 4.282 4.320 0.000 0.000 0.207 138 K C 1.792 178.263 176.600 -0.215 0.000 1.049 138 K CA 1.649 57.813 56.287 -0.206 0.000 0.931 138 K CB -0.344 32.091 32.500 -0.107 0.000 0.714 138 K HN 0.225 nan 8.250 nan 0.000 0.440 139 I N 0.503 121.068 120.570 -0.008 0.000 2.202 139 I HA -0.257 3.913 4.170 0.000 0.000 0.242 139 I C 2.146 178.411 176.117 0.248 0.000 1.091 139 I CA 1.793 63.228 61.300 0.225 0.000 1.368 139 I CB -0.668 37.445 38.000 0.189 0.000 1.058 139 I HN 0.389 nan 8.210 nan 0.000 0.410 140 T N -1.944 112.568 114.554 -0.071 0.000 2.951 140 T HA -0.054 4.296 4.350 0.000 0.000 0.268 140 T C 1.673 176.387 174.700 0.022 0.000 1.073 140 T CA 0.841 62.843 62.100 -0.164 0.000 1.134 140 T CB -0.418 68.137 68.868 -0.521 0.000 0.884 140 T HN 0.176 nan 8.240 nan 0.000 0.479 141 N N 1.122 119.744 118.700 -0.130 0.000 2.223 141 N HA 0.000 4.740 4.740 0.000 0.000 0.185 141 N C 1.239 176.646 175.510 -0.171 0.000 1.016 141 N CA 0.804 53.742 53.050 -0.187 0.000 0.863 141 N CB -0.640 37.658 38.487 -0.315 0.000 0.983 141 N HN 0.416 nan 8.380 nan 0.000 0.429 142 F N -0.233 119.662 119.950 -0.091 0.000 2.250 142 F HA -0.080 4.447 4.527 0.000 0.000 0.301 142 F C 1.389 176.864 175.800 -0.542 0.000 1.077 142 F CA 0.757 58.554 58.000 -0.338 0.000 1.348 142 F CB -0.552 38.145 39.000 -0.505 0.000 1.040 142 F HN -0.006 nan 8.300 nan 0.000 0.509 143 F N -0.734 119.280 119.950 0.107 0.000 2.693 143 F HA 0.215 4.742 4.527 -0.000 0.000 0.303 143 F C 1.139 176.941 175.800 0.003 0.000 1.097 143 F CA -0.540 57.470 58.000 0.018 0.000 1.330 143 F CB -0.474 38.571 39.000 0.076 0.000 1.067 143 F HN -0.383 nan 8.300 nan 0.000 0.565 144 R N 0.229 120.783 120.500 0.090 0.000 2.740 144 R HA 0.001 4.341 4.340 0.000 0.000 0.263 144 R C 1.807 178.130 176.300 0.038 0.000 0.997 144 R CA 0.527 56.656 56.100 0.049 0.000 1.108 144 R CB 0.093 30.391 30.300 -0.004 0.000 0.969 144 R HN 0.359 nan 8.270 nan 0.000 0.431 145 G N 1.535 110.359 108.800 0.040 0.000 2.485 145 G HA2 -0.296 3.664 3.960 0.000 0.000 0.221 145 G HA3 -0.296 3.664 3.960 0.000 0.000 0.221 145 G C 0.790 175.700 174.900 0.017 0.000 1.115 145 G CA 1.191 46.312 45.100 0.034 0.000 0.751 145 G HN 0.828 nan 8.290 nan 0.000 0.567 146 D N -0.588 119.816 120.400 0.007 0.000 2.360 146 D HA 0.043 4.683 4.640 0.000 0.000 0.210 146 D C 2.090 178.383 176.300 -0.011 0.000 1.047 146 D CA -0.012 53.988 54.000 -0.001 0.000 0.854 146 D CB -0.217 40.581 40.800 -0.003 0.000 0.936 146 D HN 0.330 nan 8.370 nan 0.000 0.514 147 R N -0.820 119.669 120.500 -0.020 0.000 2.307 147 R HA 0.241 4.581 4.340 0.000 0.000 0.200 147 R C 0.067 176.334 176.300 -0.055 0.000 0.893 147 R CA 0.046 56.126 56.100 -0.034 0.000 1.042 147 R CB 0.760 31.035 30.300 -0.041 0.000 1.059 147 R HN 0.094 nan 8.270 nan 0.000 0.530 148 C N 2.128 121.395 119.300 -0.054 0.000 3.164 148 C HA 0.368 4.828 4.460 0.000 0.000 0.250 148 C C 1.224 176.195 174.990 -0.032 0.000 1.151 148 C CA -0.816 58.157 59.018 -0.076 0.000 1.449 148 C CB 0.080 27.731 27.740 -0.147 0.000 1.825 148 C HN 0.327 nan 8.230 nan 0.000 0.478 149 R N 1.683 122.176 120.500 -0.012 0.000 2.159 149 R HA -0.075 4.265 4.340 0.000 0.000 0.237 149 R C 2.125 178.433 176.300 0.013 0.000 1.131 149 R CA 1.621 57.724 56.100 0.005 0.000 0.982 149 R CB -0.726 29.580 30.300 0.010 0.000 0.868 149 R HN 0.841 nan 8.270 nan 0.000 0.453 150 S N -0.264 115.448 115.700 0.021 0.000 2.607 150 S HA 0.083 4.553 4.470 0.000 0.000 0.224 150 S C 1.647 176.247 174.600 -0.000 0.000 0.969 150 S CA 0.348 58.570 58.200 0.038 0.000 0.927 150 S CB -0.057 63.201 63.200 0.096 0.000 0.772 150 S HN 0.227 nan 8.310 nan 0.000 0.533 151 L N 0.858 122.057 121.223 -0.041 0.000 2.966 151 L HA 0.226 4.566 4.340 0.000 0.000 0.262 151 L C -0.010 176.849 176.870 -0.019 0.000 1.165 151 L CA -0.152 54.644 54.840 -0.074 0.000 0.978 151 L CB 0.272 42.243 42.059 -0.147 0.000 1.337 151 L HN 0.156 nan 8.230 nan 0.000 0.563 152 T N 0.583 115.141 114.554 0.007 0.000 2.908 152 T HA 0.249 4.599 4.350 0.000 0.000 0.301 152 T C 1.234 175.968 174.700 0.057 0.000 1.019 152 T CA 1.087 63.208 62.100 0.036 0.000 1.152 152 T CB 0.899 69.789 68.868 0.037 0.000 0.966 152 T HN 0.557 nan 8.240 nan 0.000 0.540 153 G N 2.834 111.686 108.800 0.086 0.000 2.179 153 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 153 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 153 G C 0.031 175.030 174.900 0.165 0.000 0.977 153 G CA 0.164 45.350 45.100 0.144 0.000 0.641 153 G HN 0.669 nan 8.290 nan 0.000 0.533 154 K N 1.295 121.717 120.400 0.036 0.000 2.203 154 K HA 0.536 4.856 4.320 0.000 0.000 0.251 154 K C -2.523 173.929 176.600 -0.246 0.000 0.944 154 K CA -2.075 54.147 56.287 -0.108 0.000 0.829 154 K CB 2.385 34.815 32.500 -0.117 0.000 1.125 154 K HN 0.016 nan 8.250 nan 0.000 0.430 155 P HA 0.063 nan 4.420 nan 0.000 0.271 155 P C -1.316 175.884 177.300 -0.167 0.000 1.220 155 P CA -0.116 62.707 63.100 -0.462 0.000 0.768 155 P CB 0.551 31.832 31.700 -0.699 0.000 0.848 156 K N 3.729 124.097 120.400 -0.054 0.000 2.425 156 K HA 0.457 4.777 4.320 0.000 0.000 0.259 156 K C -0.373 176.211 176.600 -0.026 0.000 0.978 156 K CA -0.528 55.769 56.287 0.016 0.000 0.883 156 K CB 1.170 33.786 32.500 0.193 0.000 1.110 156 K HN 0.428 nan 8.250 nan 0.000 0.436 157 L N 3.902 124.958 121.223 -0.280 0.000 2.296 157 L HA 0.525 4.865 4.340 0.000 0.000 0.286 157 L C -0.769 175.758 176.870 -0.571 0.000 1.023 157 L CA -0.798 53.878 54.840 -0.274 0.000 0.812 157 L CB 0.431 42.338 42.059 -0.253 0.000 1.223 157 L HN 0.417 nan 8.230 nan 0.000 0.421 158 F N 3.946 123.812 119.950 -0.140 0.000 2.403 158 F HA 0.463 4.990 4.527 0.000 0.000 0.355 158 F C 0.040 175.777 175.800 -0.105 0.000 1.119 158 F CA -0.640 57.276 58.000 -0.140 0.000 1.007 158 F CB 1.589 40.540 39.000 -0.081 0.000 1.194 158 F HN 0.208 nan 8.300 nan 0.000 0.443 159 I N 5.679 126.227 120.570 -0.037 0.000 2.312 159 I HA 0.330 4.500 4.170 0.000 0.000 0.290 159 I C -0.405 175.720 176.117 0.013 0.000 1.008 159 I CA -0.761 60.527 61.300 -0.020 0.000 1.226 159 I CB 0.996 38.952 38.000 -0.073 0.000 1.371 159 I HN 0.360 nan 8.210 nan 0.000 0.468 160 I N 6.034 126.626 120.570 0.038 0.000 2.382 160 I HA 0.227 4.397 4.170 0.000 0.000 0.285 160 I C 0.089 176.227 176.117 0.036 0.000 1.007 160 I CA -0.581 60.745 61.300 0.044 0.000 1.142 160 I CB 1.422 39.455 38.000 0.055 0.000 1.289 160 I HN 0.408 nan 8.210 nan 0.000 0.453 161 Q N 6.174 125.994 119.800 0.033 0.000 2.430 161 Q HA 0.855 5.195 4.340 0.000 0.000 0.245 161 Q C -1.159 174.868 176.000 0.044 0.000 1.021 161 Q CA -0.353 55.469 55.803 0.032 0.000 0.867 161 Q CB 1.131 29.881 28.738 0.021 0.000 1.210 161 Q HN 0.798 nan 8.270 nan 0.000 0.487 162 A N 2.154 125.007 122.820 0.054 0.000 2.569 162 A HA 0.495 4.815 4.320 0.000 0.000 0.292 162 A C -0.880 176.751 177.584 0.079 0.000 1.032 162 A CA -0.756 51.329 52.037 0.080 0.000 0.669 162 A CB 0.382 19.446 19.000 0.107 0.000 1.290 162 A HN 0.648 nan 8.150 nan 0.000 0.422 163 C N 0.341 119.700 119.300 0.099 0.000 2.689 163 C HA 0.439 4.899 4.460 0.000 0.000 0.409 163 C C 1.589 176.624 174.990 0.075 0.000 1.293 163 C CA 0.068 59.134 59.018 0.080 0.000 2.136 163 C CB -0.148 27.641 27.740 0.082 0.000 2.719 163 C HN 0.799 nan 8.230 nan 0.000 0.644 164 R N 0.991 121.523 120.500 0.053 0.000 2.596 164 R HA 0.416 4.756 4.340 0.000 0.000 0.369 164 R C 0.477 176.799 176.300 0.036 0.000 1.042 164 R CA 0.320 56.446 56.100 0.042 0.000 1.120 164 R CB 0.559 30.877 30.300 0.030 0.000 1.353 164 R HN 1.022 nan 8.270 nan 0.000 0.564 165 G N -0.141 108.684 108.800 0.041 0.000 2.350 165 G HA2 -0.121 3.839 3.960 0.000 0.000 0.282 165 G HA3 -0.121 3.839 3.960 0.000 0.000 0.282 165 G C -0.102 174.812 174.900 0.024 0.000 1.314 165 G CA -0.191 44.928 45.100 0.031 0.000 0.915 165 G HN -0.019 nan 8.290 nan 0.000 0.499 166 T N -1.740 112.822 114.554 0.015 0.000 3.228 166 T HA 0.469 4.819 4.350 0.000 0.000 0.278 166 T C 0.255 174.958 174.700 0.006 0.000 1.014 166 T CA 0.182 62.287 62.100 0.007 0.000 0.904 166 T CB 0.267 69.134 68.868 -0.000 0.000 1.110 166 T HN 0.502 nan 8.240 nan 0.000 0.541 167 E N 1.310 121.515 120.200 0.008 0.000 2.366 167 E HA 0.479 4.829 4.350 0.000 0.000 0.266 167 E C -0.710 175.894 176.600 0.007 0.000 1.051 167 E CA -0.406 55.998 56.400 0.007 0.000 0.884 167 E CB 1.106 30.811 29.700 0.007 0.000 1.006 167 E HN 0.401 nan 8.360 nan 0.000 0.417 168 L N 2.083 123.309 121.223 0.005 0.000 2.341 168 L HA 0.292 4.632 4.340 0.000 0.000 0.278 168 L C -0.244 176.629 176.870 0.005 0.000 1.005 168 L CA -0.772 54.071 54.840 0.005 0.000 0.818 168 L CB 1.547 43.608 42.059 0.003 0.000 1.259 168 L HN 0.419 nan 8.230 nan 0.000 0.418 169 D N 1.758 122.161 120.400 0.006 0.000 2.396 169 D HA 0.161 4.801 4.640 0.000 0.000 0.225 169 D C 0.386 176.689 176.300 0.005 0.000 1.121 169 D CA -0.374 53.629 54.000 0.006 0.000 0.853 169 D CB 1.609 42.413 40.800 0.007 0.000 1.043 169 D HN 0.570 nan 8.370 nan 0.000 0.500 170 C N 3.187 122.490 119.300 0.004 0.000 2.522 170 C HA 0.340 4.800 4.460 0.000 0.000 0.271 170 C C 1.432 176.424 174.990 0.003 0.000 1.425 170 C CA 0.415 59.434 59.018 0.003 0.000 1.751 170 C CB -1.437 26.305 27.740 0.002 0.000 1.775 170 C HN 0.875 nan 8.230 nan 0.000 0.557 171 G N 0.810 109.612 108.800 0.004 0.000 2.804 171 G HA2 -0.099 3.861 3.960 0.000 0.000 0.230 171 G HA3 -0.099 3.861 3.960 0.000 0.000 0.230 171 G C -1.002 173.900 174.900 0.003 0.000 1.386 171 G CA 0.065 45.167 45.100 0.004 0.000 0.875 171 G HN 0.562 nan 8.290 nan 0.000 0.557 172 I N -0.399 120.172 120.570 0.003 0.000 2.656 172 I HA 0.527 4.697 4.170 0.000 0.000 0.292 172 I C 0.007 176.125 176.117 0.002 0.000 1.144 172 I CA -0.950 60.352 61.300 0.003 0.000 1.038 172 I CB 1.861 39.863 38.000 0.003 0.000 1.244 172 I HN 0.744 nan 8.210 nan 0.000 0.420 173 E N 4.488 124.689 120.200 0.002 0.000 2.414 173 E HA 0.318 4.668 4.350 0.000 0.000 0.263 173 E C -0.231 176.370 176.600 0.002 0.000 1.000 173 E CA 0.164 56.565 56.400 0.002 0.000 0.914 173 E CB 0.530 30.231 29.700 0.002 0.000 0.948 173 E HN 0.704 nan 8.360 nan 0.000 0.444 174 T N -0.673 113.882 114.554 0.002 0.000 2.889 174 T HA 0.759 5.110 4.350 0.000 0.000 0.278 174 T C 0.102 174.802 174.700 0.002 0.000 0.995 174 T CA -0.197 61.905 62.100 0.002 0.000 0.966 174 T CB 1.623 70.492 68.868 0.002 0.000 1.237 174 T HN 0.607 nan 8.240 nan 0.000 0.591 175 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 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