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 2c2o_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 0.000 174.599 174.600 -0.002 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 -0.060 108.739 108.800 -0.003 0.000 2.535 30 G HA2 0.523 4.483 3.960 0.000 0.000 0.282 30 G HA3 0.523 4.483 3.960 0.000 0.000 0.282 30 G C -0.078 174.820 174.900 -0.003 0.000 1.350 30 G CA -0.887 44.212 45.100 -0.003 0.000 1.039 30 G HN 0.661 nan 8.290 nan 0.000 0.509 31 I N 0.712 121.281 120.570 -0.002 0.000 2.742 31 I HA 0.023 4.193 4.170 0.000 0.000 0.287 31 I C 0.831 176.946 176.117 -0.003 0.000 1.186 31 I CA 0.500 61.798 61.300 -0.003 0.000 1.417 31 I CB 0.294 38.293 38.000 -0.003 0.000 1.377 31 I HN 0.211 nan 8.210 nan 0.000 0.556 32 S N 7.014 122.712 115.700 -0.003 0.000 2.448 32 S HA 0.481 4.951 4.470 0.000 0.000 0.320 32 S C 0.943 175.540 174.600 -0.004 0.000 1.071 32 S CA -0.748 57.450 58.200 -0.004 0.000 1.113 32 S CB 0.636 63.834 63.200 -0.003 0.000 0.972 32 S HN 0.515 nan 8.310 nan 0.000 0.465 33 L N 2.814 124.033 121.223 -0.006 0.000 2.130 33 L HA 0.263 4.603 4.340 0.000 0.000 0.200 33 L C 0.582 177.444 176.870 -0.013 0.000 1.075 33 L CA 0.217 55.051 54.840 -0.009 0.000 0.768 33 L CB -0.332 41.721 42.059 -0.010 0.000 0.933 33 L HN 0.626 nan 8.230 nan 0.000 0.451 34 D N 0.469 120.861 120.400 -0.014 0.000 2.778 34 D HA -0.154 4.486 4.640 0.000 0.000 0.246 34 D C 0.343 176.617 176.300 -0.044 0.000 1.107 34 D CA 0.233 54.221 54.000 -0.020 0.000 0.732 34 D CB -0.905 39.888 40.800 -0.012 0.000 1.055 34 D HN 0.282 nan 8.370 nan 0.000 0.429 35 N N -0.621 118.052 118.700 -0.045 0.000 2.299 35 N HA 0.016 4.756 4.740 0.000 0.000 0.187 35 N C 0.343 175.793 175.510 -0.100 0.000 1.099 35 N CA 0.534 53.545 53.050 -0.066 0.000 0.867 35 N CB 0.542 39.004 38.487 -0.041 0.000 0.974 35 N HN 0.472 nan 8.380 nan 0.000 0.477 36 S N -0.608 115.046 115.700 -0.078 0.000 2.542 36 S HA 0.467 4.937 4.470 0.000 0.000 0.293 36 S C -0.673 173.909 174.600 -0.030 0.000 1.089 36 S CA -0.798 57.361 58.200 -0.069 0.000 0.961 36 S CB 1.247 64.454 63.200 0.011 0.000 1.062 36 S HN -0.017 nan 8.310 nan 0.000 0.483 37 Y N 1.826 122.160 120.300 0.058 0.000 2.597 37 Y HA 0.188 4.738 4.550 0.000 0.000 0.336 37 Y C 1.195 177.148 175.900 0.088 0.000 1.216 37 Y CA 0.155 58.302 58.100 0.079 0.000 1.463 37 Y CB 0.568 39.081 38.460 0.089 0.000 1.303 37 Y HN 0.710 nan 8.280 nan 0.000 0.576 38 K N 3.902 124.481 120.400 0.298 0.000 2.382 38 K HA 0.055 4.376 4.320 0.000 0.000 0.286 38 K C -0.140 176.614 176.600 0.257 0.000 1.062 38 K CA -0.037 56.370 56.287 0.200 0.000 1.000 38 K CB 0.128 32.720 32.500 0.154 0.000 0.954 38 K HN 0.668 nan 8.250 nan 0.000 0.470 39 M N 3.674 123.379 119.600 0.174 0.000 2.576 39 M HA 0.028 4.508 4.480 0.000 0.000 0.322 39 M C -0.207 176.161 176.300 0.114 0.000 1.184 39 M CA 0.042 55.442 55.300 0.166 0.000 0.967 39 M CB 0.253 32.929 32.600 0.126 0.000 1.372 39 M HN 0.570 nan 8.290 nan 0.000 0.509 40 D N -0.928 119.512 120.400 0.066 0.000 2.525 40 D HA 0.037 4.677 4.640 0.000 0.000 0.229 40 D C -0.008 176.282 176.300 -0.016 0.000 1.202 40 D CA -0.309 53.694 54.000 0.006 0.000 0.828 40 D CB -0.465 40.313 40.800 -0.037 0.000 1.008 40 D HN 0.089 nan 8.370 nan 0.000 0.493 41 Y N 0.846 121.148 120.300 0.003 0.000 2.385 41 Y HA 0.168 4.718 4.550 -0.000 0.000 0.346 41 Y C -0.800 175.094 175.900 -0.010 0.000 1.270 41 Y CA -1.514 56.588 58.100 0.004 0.000 1.472 41 Y CB 0.099 38.565 38.460 0.011 0.000 1.354 41 Y HN -0.133 nan 8.280 nan 0.000 0.611 42 P HA -0.178 nan 4.420 nan 0.000 0.217 42 P C -0.801 176.533 177.300 0.056 0.000 1.151 42 P CA 1.754 64.904 63.100 0.083 0.000 0.849 42 P CB 0.259 32.007 31.700 0.080 0.000 0.787 43 E N -2.328 117.912 120.200 0.066 0.000 2.256 43 E HA 0.265 4.615 4.350 0.000 0.000 0.267 43 E C 0.738 177.310 176.600 -0.047 0.000 0.892 43 E CA -0.747 55.652 56.400 -0.001 0.000 0.775 43 E CB 1.103 30.804 29.700 0.000 0.000 1.207 43 E HN -0.184 nan 8.360 nan 0.000 0.420 44 M N 0.841 120.333 119.600 -0.180 0.000 2.200 44 M HA 0.099 4.579 4.480 0.000 0.000 0.265 44 M C 0.835 176.927 176.300 -0.347 0.000 1.066 44 M CA 1.333 56.404 55.300 -0.381 0.000 1.127 44 M CB -0.827 31.285 32.600 -0.814 0.000 1.379 44 M HN 0.829 nan 8.290 nan 0.000 0.420 45 G N -0.228 108.452 108.800 -0.201 0.000 2.354 45 G HA2 0.018 3.978 3.960 0.000 0.000 0.582 45 G HA3 0.018 3.978 3.960 0.000 0.000 0.582 45 G C -1.143 173.881 174.900 0.206 0.000 1.316 45 G CA -1.043 44.092 45.100 0.059 0.000 0.995 45 G HN 0.218 nan 8.290 nan 0.000 0.573 46 L N -0.721 120.673 121.223 0.286 0.000 2.395 46 L HA 0.558 4.898 4.340 0.000 0.000 0.269 46 L C 0.641 177.490 176.870 -0.035 0.000 1.133 46 L CA -0.548 54.421 54.840 0.214 0.000 0.812 46 L CB 1.514 43.788 42.059 0.357 0.000 1.125 46 L HN 0.737 nan 8.230 nan 0.000 0.452 47 C N 5.158 124.368 119.300 -0.150 0.000 2.653 47 C HA 0.434 4.894 4.460 0.000 0.000 0.291 47 C C -0.069 174.695 174.990 -0.377 0.000 1.064 47 C CA -0.748 57.967 59.018 -0.504 0.000 1.469 47 C CB -0.754 26.638 27.740 -0.581 0.000 1.861 47 C HN 0.516 nan 8.230 nan 0.000 0.434 48 I N 6.380 126.697 120.570 -0.421 0.000 2.379 48 I HA 0.319 4.489 4.170 0.000 0.000 0.290 48 I C 0.306 176.273 176.117 -0.248 0.000 1.063 48 I CA -0.075 61.093 61.300 -0.220 0.000 1.351 48 I CB 0.767 38.723 38.000 -0.074 0.000 1.410 48 I HN 0.540 nan 8.210 nan 0.000 0.505 49 I N 7.576 128.051 120.570 -0.158 0.000 2.355 49 I HA 0.365 4.535 4.170 0.000 0.000 0.288 49 I C 0.023 176.100 176.117 -0.066 0.000 0.999 49 I CA -0.406 60.816 61.300 -0.130 0.000 1.163 49 I CB 1.396 39.333 38.000 -0.106 0.000 1.316 49 I HN 0.325 nan 8.210 nan 0.000 0.454 50 I N 5.866 126.407 120.570 -0.048 0.000 2.306 50 I HA 0.184 4.354 4.170 0.000 0.000 0.288 50 I C -0.111 175.992 176.117 -0.022 0.000 1.036 50 I CA -0.303 60.985 61.300 -0.020 0.000 1.221 50 I CB 0.837 38.843 38.000 0.011 0.000 1.385 50 I HN 0.515 nan 8.210 nan 0.000 0.472 51 N N 5.875 124.556 118.700 -0.032 0.000 2.589 51 N HA 0.203 4.943 4.740 0.000 0.000 0.232 51 N C -0.878 174.592 175.510 -0.067 0.000 1.015 51 N CA -0.384 52.645 53.050 -0.036 0.000 0.931 51 N CB 0.431 38.899 38.487 -0.031 0.000 1.150 51 N HN 0.330 nan 8.380 nan 0.000 0.512 52 N N 2.604 121.257 118.700 -0.079 0.000 2.462 52 N HA 0.132 4.872 4.740 0.000 0.000 0.242 52 N C 0.479 175.860 175.510 -0.215 0.000 1.010 52 N CA -0.113 52.809 53.050 -0.214 0.000 0.939 52 N CB 1.580 39.930 38.487 -0.229 0.000 1.127 52 N HN 0.608 nan 8.380 nan 0.000 0.509 53 K N 1.710 121.973 120.400 -0.227 0.000 2.286 53 K HA 0.213 4.533 4.320 0.000 0.000 0.203 53 K C -0.366 176.202 176.600 -0.054 0.000 1.078 53 K CA 0.310 56.553 56.287 -0.072 0.000 0.957 53 K CB 0.416 32.897 32.500 -0.032 0.000 1.018 53 K HN 0.329 nan 8.250 nan 0.000 0.484 54 N N 1.121 119.707 118.700 -0.190 0.000 2.425 54 N HA 0.196 4.936 4.740 0.000 0.000 0.268 54 N C -1.198 174.175 175.510 -0.230 0.000 0.991 54 N CA -0.124 52.890 53.050 -0.061 0.000 0.931 54 N CB 0.984 39.467 38.487 -0.006 0.000 1.130 54 N HN -0.044 nan 8.380 nan 0.000 0.493 55 F N 0.219 120.215 119.950 0.077 0.000 2.440 55 F HA 0.312 4.840 4.527 0.001 0.000 0.328 55 F C 1.375 177.278 175.800 0.171 0.000 1.070 55 F CA -0.739 57.309 58.000 0.081 0.000 1.011 55 F CB 0.661 39.696 39.000 0.058 0.000 1.226 55 F HN 0.274 nan 8.300 nan 0.000 0.491 56 H N 1.237 120.421 119.070 0.189 0.000 2.886 56 H HA 0.016 4.572 4.556 0.000 0.000 0.329 56 H C 1.170 176.562 175.328 0.107 0.000 1.044 56 H CA -0.181 55.934 56.048 0.113 0.000 1.456 56 H CB 1.087 30.903 29.762 0.091 0.000 1.464 56 H HN 0.636 nan 8.280 nan 0.000 0.573 57 K N 2.117 122.625 120.400 0.179 0.000 2.160 57 K HA -0.194 4.126 4.320 0.000 0.000 0.206 57 K C 1.825 178.479 176.600 0.089 0.000 1.047 57 K CA 1.638 57.988 56.287 0.105 0.000 0.930 57 K CB 0.002 32.538 32.500 0.059 0.000 0.720 57 K HN 0.655 nan 8.250 nan 0.000 0.450 58 S N -0.393 115.374 115.700 0.112 0.000 2.500 58 S HA -0.108 4.362 4.470 0.000 0.000 0.239 58 S C 1.738 176.385 174.600 0.078 0.000 0.989 58 S CA 1.377 59.630 58.200 0.088 0.000 0.951 58 S CB -0.469 62.792 63.200 0.103 0.000 0.759 58 S HN 0.523 nan 8.310 nan 0.000 0.523 59 T N -2.902 111.706 114.554 0.090 0.000 3.057 59 T HA 0.455 4.805 4.350 0.000 0.000 0.254 59 T C 1.762 176.437 174.700 -0.041 0.000 1.094 59 T CA 0.647 62.768 62.100 0.034 0.000 1.088 59 T CB -0.470 68.426 68.868 0.047 0.000 0.934 59 T HN 1.026 nan 8.240 nan 0.000 0.497 60 G N 1.622 110.410 108.800 -0.019 0.000 2.189 60 G HA2 -0.273 3.687 3.960 0.000 0.000 0.267 60 G HA3 -0.273 3.687 3.960 0.000 0.000 0.267 60 G C 0.083 174.910 174.900 -0.123 0.000 0.975 60 G CA 0.468 45.534 45.100 -0.057 0.000 0.644 60 G HN 0.584 nan 8.290 nan 0.000 0.537 61 M N 1.537 121.039 119.600 -0.162 0.000 2.250 61 M HA 0.445 4.925 4.480 0.000 0.000 0.344 61 M C 1.214 177.439 176.300 -0.126 0.000 1.150 61 M CA 0.359 55.468 55.300 -0.317 0.000 1.147 61 M CB 0.980 33.219 32.600 -0.600 0.000 1.498 61 M HN 0.386 nan 8.290 nan 0.000 0.461 62 T N -1.038 113.444 114.554 -0.120 0.000 2.912 62 T HA 0.494 4.844 4.350 0.000 0.000 0.280 62 T C 0.206 175.034 174.700 0.213 0.000 0.989 62 T CA -1.070 61.060 62.100 0.051 0.000 0.995 62 T CB 1.134 70.012 68.868 0.018 0.000 1.077 62 T HN 0.714 nan 8.240 nan 0.000 0.531 63 S N 0.564 116.390 115.700 0.210 0.000 2.580 63 S HA 0.335 4.805 4.470 0.000 0.000 0.274 63 S C -0.021 174.682 174.600 0.172 0.000 1.329 63 S CA -1.025 57.326 58.200 0.251 0.000 1.036 63 S CB 0.156 63.450 63.200 0.156 0.000 0.919 63 S HN 0.723 nan 8.310 nan 0.000 0.515 64 R N 2.201 122.792 120.500 0.152 0.000 2.825 64 R HA 0.226 4.567 4.340 0.000 0.000 0.261 64 R C 0.167 176.494 176.300 0.045 0.000 1.341 64 R CA -0.176 55.956 56.100 0.052 0.000 1.353 64 R CB 0.166 30.446 30.300 -0.033 0.000 1.191 64 R HN 0.846 nan 8.270 nan 0.000 0.590 65 S N 0.091 115.819 115.700 0.047 0.000 2.560 65 S HA 0.289 4.759 4.470 0.000 0.000 0.284 65 S C 1.351 175.965 174.600 0.023 0.000 1.327 65 S CA 0.278 58.498 58.200 0.033 0.000 1.055 65 S CB 1.331 64.550 63.200 0.032 0.000 0.868 65 S HN 0.816 nan 8.310 nan 0.000 0.506 66 G N 1.518 110.329 108.800 0.018 0.000 2.234 66 G HA2 -0.314 3.646 3.960 0.000 0.000 0.235 66 G HA3 -0.314 3.646 3.960 0.000 0.000 0.235 66 G C 0.902 175.809 174.900 0.010 0.000 0.997 66 G CA 0.553 45.661 45.100 0.013 0.000 0.623 66 G HN 1.026 nan 8.290 nan 0.000 0.514 67 T N 0.387 114.947 114.554 0.010 0.000 2.915 67 T HA -0.014 4.336 4.350 0.000 0.000 0.269 67 T C 1.954 176.655 174.700 0.002 0.000 1.071 67 T CA 2.097 64.200 62.100 0.006 0.000 1.132 67 T CB -0.328 68.542 68.868 0.003 0.000 0.878 67 T HN 0.373 nan 8.240 nan 0.000 0.479 68 D N 0.556 120.958 120.400 0.002 0.000 2.219 68 D HA -0.034 4.606 4.640 0.000 0.000 0.205 68 D C 2.150 178.451 176.300 0.003 0.000 0.970 68 D CA 0.628 54.628 54.000 -0.000 0.000 0.851 68 D CB -0.261 40.539 40.800 0.000 0.000 0.943 68 D HN 0.323 nan 8.370 nan 0.000 0.488 69 V N 1.358 121.275 119.914 0.005 0.000 2.358 69 V HA -0.200 3.921 4.120 0.000 0.000 0.246 69 V C 1.910 178.007 176.094 0.006 0.000 1.047 69 V CA 1.555 63.858 62.300 0.005 0.000 1.035 69 V CB -0.345 31.482 31.823 0.005 0.000 0.658 69 V HN 0.027 nan 8.190 nan 0.000 0.452 70 D N 0.580 120.984 120.400 0.007 0.000 2.097 70 D HA -0.118 4.522 4.640 0.000 0.000 0.195 70 D C 2.256 178.564 176.300 0.012 0.000 0.989 70 D CA 1.740 55.746 54.000 0.010 0.000 0.827 70 D CB -0.402 40.404 40.800 0.010 0.000 0.966 70 D HN 0.407 nan 8.370 nan 0.000 0.456 71 A N 0.820 123.644 122.820 0.006 0.000 1.902 71 A HA -0.064 4.256 4.320 0.000 0.000 0.217 71 A C 2.267 179.858 177.584 0.012 0.000 1.181 71 A CA 2.344 54.383 52.037 0.004 0.000 0.623 71 A CB -0.731 18.265 19.000 -0.006 0.000 0.818 71 A HN 0.243 nan 8.150 nan 0.000 0.443 72 A N -0.339 122.487 122.820 0.010 0.000 2.014 72 A HA -0.134 4.186 4.320 0.000 0.000 0.218 72 A C 2.001 179.595 177.584 0.017 0.000 1.163 72 A CA 1.703 53.748 52.037 0.012 0.000 0.652 72 A CB -0.544 18.460 19.000 0.008 0.000 0.808 72 A HN 0.537 nan 8.150 nan 0.000 0.449 73 N N 0.276 118.985 118.700 0.015 0.000 2.171 73 N HA -0.035 4.705 4.740 0.000 0.000 0.184 73 N C 1.585 177.110 175.510 0.023 0.000 1.021 73 N CA 1.255 54.310 53.050 0.010 0.000 0.854 73 N CB -0.355 38.134 38.487 0.004 0.000 0.994 73 N HN 0.476 nan 8.380 nan 0.000 0.426 74 L N 0.411 121.667 121.223 0.055 0.000 2.056 74 L HA -0.041 4.299 4.340 0.000 0.000 0.207 74 L C 2.709 179.693 176.870 0.191 0.000 1.078 74 L CA 0.821 55.746 54.840 0.143 0.000 0.749 74 L CB -0.350 41.790 42.059 0.135 0.000 0.901 74 L HN 0.165 nan 8.230 nan 0.000 0.433 75 R N 0.338 120.898 120.500 0.099 0.000 2.070 75 R HA -0.246 4.094 4.340 0.000 0.000 0.233 75 R C 2.285 178.639 176.300 0.090 0.000 1.137 75 R CA 2.022 58.175 56.100 0.089 0.000 0.945 75 R CB -0.110 30.216 30.300 0.043 0.000 0.845 75 R HN 0.207 nan 8.270 nan 0.000 0.430 76 E N -0.173 120.057 120.200 0.050 0.000 2.085 76 E HA -0.139 4.211 4.350 0.000 0.000 0.194 76 E C 1.683 178.287 176.600 0.007 0.000 0.994 76 E CA 2.354 58.770 56.400 0.027 0.000 0.801 76 E CB -0.329 29.376 29.700 0.008 0.000 0.743 76 E HN 0.306 nan 8.360 nan 0.000 0.453 77 T N -0.235 114.302 114.554 -0.029 0.000 2.708 77 T HA -0.115 4.235 4.350 0.000 0.000 0.266 77 T C 1.407 175.980 174.700 -0.211 0.000 1.037 77 T CA 1.504 63.514 62.100 -0.150 0.000 1.146 77 T CB -0.474 68.241 68.868 -0.255 0.000 0.865 77 T HN 0.151 nan 8.240 nan 0.000 0.435 78 F N 1.061 120.996 119.950 -0.025 0.000 2.456 78 F HA 0.188 4.715 4.527 -0.000 0.000 0.298 78 F C 2.442 178.302 175.800 0.100 0.000 1.104 78 F CA 0.275 58.276 58.000 0.002 0.000 1.435 78 F CB -0.252 38.671 39.000 -0.128 0.000 1.078 78 F HN -0.020 nan 8.300 nan 0.000 0.546 79 R N 0.766 121.377 120.500 0.186 0.000 2.092 79 R HA -0.139 4.201 4.340 0.000 0.000 0.231 79 R C 1.450 177.807 176.300 0.095 0.000 1.119 79 R CA 1.875 58.055 56.100 0.134 0.000 0.970 79 R CB -0.470 29.879 30.300 0.081 0.000 0.864 79 R HN 0.290 nan 8.270 nan 0.000 0.440 80 N N -0.136 118.596 118.700 0.055 0.000 2.515 80 N HA -0.015 4.725 4.740 0.000 0.000 0.185 80 N C 0.933 176.466 175.510 0.039 0.000 1.109 80 N CA 0.265 53.331 53.050 0.027 0.000 0.903 80 N CB 0.218 38.700 38.487 -0.007 0.000 0.969 80 N HN 0.227 nan 8.380 nan 0.000 0.450 81 L N 0.420 121.701 121.223 0.095 0.000 2.607 81 L HA 0.183 4.523 4.340 0.000 0.000 0.228 81 L C 0.115 177.057 176.870 0.119 0.000 1.123 81 L CA 0.013 54.940 54.840 0.144 0.000 0.890 81 L CB 0.197 42.422 42.059 0.276 0.000 1.103 81 L HN 0.025 nan 8.230 nan 0.000 0.468 82 K N -1.558 118.899 120.400 0.096 0.000 3.299 82 K HA -0.194 4.126 4.320 0.000 0.000 0.284 82 K C -0.830 175.739 176.600 -0.052 0.000 1.235 82 K CA 0.751 57.044 56.287 0.010 0.000 0.833 82 K CB -2.665 29.805 32.500 -0.049 0.000 1.330 82 K HN 0.202 nan 8.250 nan 0.000 0.510 83 Y N 1.136 121.486 120.300 0.082 0.000 2.320 83 Y HA 0.222 4.772 4.550 -0.000 0.000 0.324 83 Y C 1.247 177.169 175.900 0.036 0.000 1.190 83 Y CA -0.468 57.671 58.100 0.066 0.000 1.215 83 Y CB 0.978 39.497 38.460 0.098 0.000 1.221 83 Y HN 0.050 nan 8.280 nan 0.000 0.486 84 E N 2.904 123.200 120.200 0.161 0.000 1.932 84 E HA 0.239 4.589 4.350 0.000 0.000 0.275 84 E C -1.289 175.364 176.600 0.087 0.000 1.159 84 E CA -0.306 56.153 56.400 0.097 0.000 0.905 84 E CB 0.241 29.984 29.700 0.071 0.000 1.059 84 E HN 0.394 nan 8.360 nan 0.000 0.400 85 V N 5.646 125.603 119.914 0.072 0.000 2.530 85 V HA 0.234 4.354 4.120 0.000 0.000 0.282 85 V C 0.374 176.471 176.094 0.005 0.000 1.048 85 V CA -0.006 62.306 62.300 0.019 0.000 0.997 85 V CB 0.968 32.815 31.823 0.039 0.000 0.987 85 V HN 0.609 nan 8.190 nan 0.000 0.477 86 R N 3.637 124.124 120.500 -0.022 0.000 2.451 86 R HA 0.389 4.729 4.340 0.000 0.000 0.307 86 R C -0.784 175.500 176.300 -0.027 0.000 0.965 86 R CA -0.618 55.476 56.100 -0.010 0.000 0.865 86 R CB 1.599 31.904 30.300 0.009 0.000 1.174 86 R HN 0.747 nan 8.270 nan 0.000 0.455 87 N N 1.585 120.274 118.700 -0.018 0.000 2.430 87 N HA 0.228 4.968 4.740 0.000 0.000 0.292 87 N C -1.124 174.376 175.510 -0.016 0.000 1.051 87 N CA -0.381 52.655 53.050 -0.023 0.000 0.917 87 N CB 0.869 39.345 38.487 -0.017 0.000 1.164 87 N HN 0.148 nan 8.380 nan 0.000 0.484 88 K N 2.255 122.643 120.400 -0.019 0.000 2.471 88 K HA 0.414 4.734 4.320 0.000 0.000 0.252 88 K C -1.282 175.302 176.600 -0.026 0.000 0.938 88 K CA -0.736 55.542 56.287 -0.016 0.000 0.796 88 K CB 1.367 33.863 32.500 -0.007 0.000 1.161 88 K HN 0.637 nan 8.250 nan 0.000 0.425 89 N N 1.784 120.466 118.700 -0.030 0.000 2.361 89 N HA 0.183 4.923 4.740 0.000 0.000 0.302 89 N C -1.082 174.390 175.510 -0.064 0.000 1.074 89 N CA -0.372 52.650 53.050 -0.047 0.000 0.850 89 N CB 1.110 39.574 38.487 -0.039 0.000 1.228 89 N HN 0.447 nan 8.380 nan 0.000 0.491 90 D N 0.890 121.224 120.400 -0.111 0.000 2.890 90 D HA -0.183 4.457 4.640 0.000 0.000 0.226 90 D C -0.425 175.811 176.300 -0.107 0.000 1.207 90 D CA 0.880 54.784 54.000 -0.161 0.000 0.764 90 D CB -0.758 39.965 40.800 -0.129 0.000 0.948 90 D HN 0.378 nan 8.370 nan 0.000 0.404 91 L N 0.352 121.517 121.223 -0.096 0.000 2.343 91 L HA 0.413 4.753 4.340 0.000 0.000 0.275 91 L C 1.573 178.407 176.870 -0.060 0.000 1.056 91 L CA -0.774 54.037 54.840 -0.048 0.000 0.804 91 L CB 1.440 43.490 42.059 -0.016 0.000 1.203 91 L HN 0.156 nan 8.230 nan 0.000 0.440 92 T N -1.849 112.686 114.554 -0.031 0.000 2.816 92 T HA 0.196 4.546 4.350 0.000 0.000 0.282 92 T C 1.242 175.947 174.700 0.009 0.000 0.993 92 T CA -0.706 61.372 62.100 -0.037 0.000 0.994 92 T CB 0.905 69.775 68.868 0.003 0.000 1.025 92 T HN 0.754 nan 8.240 nan 0.000 0.529 93 R N 0.744 121.259 120.500 0.025 0.000 2.105 93 R HA -0.166 4.174 4.340 0.000 0.000 0.239 93 R C 1.598 177.929 176.300 0.051 0.000 1.135 93 R CA 1.727 57.855 56.100 0.046 0.000 0.967 93 R CB -0.690 29.640 30.300 0.049 0.000 0.861 93 R HN 0.660 nan 8.270 nan 0.000 0.442 94 E N 1.330 121.557 120.200 0.045 0.000 2.047 94 E HA -0.132 4.218 4.350 0.000 0.000 0.191 94 E C 1.942 178.568 176.600 0.042 0.000 0.987 94 E CA 1.676 58.105 56.400 0.047 0.000 0.799 94 E CB -0.102 29.624 29.700 0.042 0.000 0.752 94 E HN 0.535 nan 8.360 nan 0.000 0.449 95 E N 0.258 120.479 120.200 0.034 0.000 2.110 95 E HA -0.165 4.185 4.350 0.000 0.000 0.193 95 E C 2.076 178.696 176.600 0.034 0.000 0.988 95 E CA 0.808 57.223 56.400 0.026 0.000 0.804 95 E CB -0.159 29.553 29.700 0.019 0.000 0.745 95 E HN 0.272 nan 8.360 nan 0.000 0.458 96 I N 0.527 121.127 120.570 0.050 0.000 2.179 96 I HA -0.260 3.910 4.170 0.000 0.000 0.242 96 I C 2.315 178.494 176.117 0.103 0.000 1.088 96 I CA 0.874 62.220 61.300 0.076 0.000 1.357 96 I CB -0.181 37.870 38.000 0.085 0.000 1.051 96 I HN 0.005 nan 8.210 nan 0.000 0.409 97 V N 0.563 120.545 119.914 0.112 0.000 2.407 97 V HA -0.292 3.828 4.120 0.000 0.000 0.248 97 V C 2.446 178.559 176.094 0.032 0.000 1.055 97 V CA 1.999 64.399 62.300 0.167 0.000 1.049 97 V CB -0.642 31.287 31.823 0.178 0.000 0.662 97 V HN 0.481 nan 8.190 nan 0.000 0.455 98 E N -0.223 119.977 120.200 0.001 0.000 2.106 98 E HA -0.226 4.124 4.350 0.000 0.000 0.192 98 E C 2.177 178.719 176.600 -0.096 0.000 0.984 98 E CA 1.187 57.550 56.400 -0.062 0.000 0.806 98 E CB -0.036 29.649 29.700 -0.026 0.000 0.750 98 E HN 0.458 nan 8.360 nan 0.000 0.458 99 L N 0.698 121.900 121.223 -0.035 0.000 1.994 99 L HA -0.192 4.148 4.340 0.000 0.000 0.208 99 L C 2.240 179.096 176.870 -0.023 0.000 1.071 99 L CA 1.717 56.551 54.840 -0.010 0.000 0.745 99 L CB -0.448 41.635 42.059 0.040 0.000 0.892 99 L HN 0.179 nan 8.230 nan 0.000 0.431 100 M N -0.644 118.960 119.600 0.007 0.000 2.117 100 M HA -0.203 4.278 4.480 0.000 0.000 0.262 100 M C 2.482 178.498 176.300 -0.474 0.000 1.065 100 M CA 1.688 57.016 55.300 0.047 0.000 1.114 100 M CB -1.363 31.427 32.600 0.317 0.000 1.361 100 M HN 0.346 nan 8.290 nan 0.000 0.408 101 R N 0.454 120.416 120.500 -0.897 0.000 2.066 101 R HA -0.159 4.182 4.340 0.000 0.000 0.232 101 R C 1.700 177.654 176.300 -0.577 0.000 1.131 101 R CA 1.878 57.221 56.100 -1.261 0.000 0.955 101 R CB -0.085 29.594 30.300 -1.035 0.000 0.851 101 R HN 0.219 nan 8.270 nan 0.000 0.432 102 D N -0.096 120.103 120.400 -0.334 0.000 2.092 102 D HA -0.160 4.480 4.640 0.000 0.000 0.193 102 D C 1.949 178.157 176.300 -0.153 0.000 0.994 102 D CA 1.541 55.425 54.000 -0.193 0.000 0.828 102 D CB -0.356 40.375 40.800 -0.114 0.000 0.963 102 D HN 0.094 nan 8.370 nan 0.000 0.450 103 V N 1.265 121.122 119.914 -0.094 0.000 2.332 103 V HA -0.249 3.871 4.120 0.000 0.000 0.248 103 V C 2.583 178.672 176.094 -0.009 0.000 1.055 103 V CA 2.040 64.351 62.300 0.019 0.000 1.038 103 V CB -0.790 31.151 31.823 0.197 0.000 0.651 103 V HN 0.298 nan 8.190 nan 0.000 0.450 104 S N -0.118 115.405 115.700 -0.296 0.000 2.419 104 S HA -0.208 4.263 4.470 0.000 0.000 0.233 104 S C 1.745 176.201 174.600 -0.240 0.000 1.016 104 S CA 1.317 59.174 58.200 -0.571 0.000 0.974 104 S CB -0.429 62.102 63.200 -1.114 0.000 0.786 104 S HN 0.652 nan 8.310 nan 0.000 0.492 105 K N 0.982 121.259 120.400 -0.205 0.000 2.458 105 K HA 0.246 4.566 4.320 0.000 0.000 0.194 105 K C 0.400 176.936 176.600 -0.106 0.000 1.024 105 K CA 0.006 56.211 56.287 -0.136 0.000 1.108 105 K CB 0.197 32.611 32.500 -0.143 0.000 0.846 105 K HN 0.577 nan 8.250 nan 0.000 0.518 106 E N 1.128 121.253 120.200 -0.125 0.000 2.369 106 E HA -0.008 4.342 4.350 0.000 0.000 0.255 106 E C -0.533 175.910 176.600 -0.262 0.000 1.172 106 E CA -0.245 56.022 56.400 -0.221 0.000 0.932 106 E CB 0.626 30.126 29.700 -0.334 0.000 1.040 106 E HN -0.014 nan 8.360 nan 0.000 0.454 107 D N 0.897 121.144 120.400 -0.255 0.000 2.380 107 D HA 0.032 4.672 4.640 0.000 0.000 0.230 107 D C -0.129 176.029 176.300 -0.236 0.000 1.154 107 D CA -0.025 53.877 54.000 -0.165 0.000 0.859 107 D CB 0.262 41.007 40.800 -0.092 0.000 1.045 107 D HN 0.462 nan 8.370 nan 0.000 0.495 108 H N 2.276 121.322 119.070 -0.041 0.000 2.524 108 H HA 0.077 4.634 4.556 0.000 0.000 0.280 108 H C 1.587 176.859 175.328 -0.093 0.000 1.018 108 H CA -0.107 55.909 56.048 -0.054 0.000 1.165 108 H CB 0.579 30.310 29.762 -0.052 0.000 1.411 108 H HN 0.324 nan 8.280 nan 0.000 0.569 109 S N 1.145 116.855 115.700 0.017 0.000 2.381 109 S HA -0.161 4.309 4.470 0.000 0.000 0.230 109 S C 1.927 176.519 174.600 -0.013 0.000 1.052 109 S CA 1.401 59.603 58.200 0.003 0.000 1.068 109 S CB 0.081 63.300 63.200 0.032 0.000 0.918 109 S HN 0.407 nan 8.310 nan 0.000 0.448 110 K N 0.902 121.313 120.400 0.018 0.000 2.444 110 K HA 0.175 4.495 4.320 0.000 0.000 0.193 110 K C 0.361 176.978 176.600 0.027 0.000 1.024 110 K CA 0.199 56.540 56.287 0.089 0.000 1.077 110 K CB 0.052 32.597 32.500 0.076 0.000 0.833 110 K HN 0.365 nan 8.250 nan 0.000 0.517 111 R N 0.077 120.513 120.500 -0.107 0.000 2.428 111 R HA 0.239 4.579 4.340 0.000 0.000 0.294 111 R C 0.923 177.015 176.300 -0.348 0.000 1.000 111 R CA -0.233 55.804 56.100 -0.105 0.000 0.960 111 R CB 1.205 31.535 30.300 0.050 0.000 1.076 111 R HN -0.132 nan 8.270 nan 0.000 0.475 112 S N 0.199 115.800 115.700 -0.165 0.000 2.425 112 S HA -0.030 4.440 4.470 0.000 0.000 0.225 112 S C 0.611 175.152 174.600 -0.098 0.000 1.024 112 S CA 0.791 58.925 58.200 -0.110 0.000 0.951 112 S CB 0.164 63.432 63.200 0.113 0.000 0.796 112 S HN 0.792 nan 8.310 nan 0.000 0.498 113 S N -0.307 115.369 115.700 -0.040 0.000 2.757 113 S HA 0.739 5.209 4.470 0.000 0.000 0.285 113 S C -1.703 172.958 174.600 0.100 0.000 1.196 113 S CA -0.887 57.312 58.200 -0.001 0.000 0.856 113 S CB 1.394 64.620 63.200 0.044 0.000 1.212 113 S HN 0.140 nan 8.310 nan 0.000 0.516 114 F N 0.636 120.496 119.950 -0.149 0.000 2.574 114 F HA 0.750 5.277 4.527 -0.000 0.000 0.313 114 F C -1.764 173.792 175.800 -0.407 0.000 1.130 114 F CA -0.632 57.211 58.000 -0.262 0.000 0.936 114 F CB 1.812 40.549 39.000 -0.438 0.000 1.219 114 F HN 0.602 nan 8.300 nan 0.000 0.445 115 V N 5.063 124.169 119.914 -1.347 0.000 2.656 115 V HA 0.549 4.669 4.120 0.000 0.000 0.307 115 V C -1.067 174.048 176.094 -1.632 0.000 1.051 115 V CA -0.864 60.624 62.300 -1.353 0.000 0.893 115 V CB 1.694 32.781 31.823 -1.227 0.000 0.999 115 V HN 0.993 nan 8.190 nan 0.000 0.426 116 C N 5.728 124.206 119.300 -1.369 0.000 2.446 116 C HA 0.803 5.263 4.460 0.000 0.000 0.329 116 C C -0.728 173.925 174.990 -0.560 0.000 1.166 116 C CA -0.213 58.231 59.018 -0.956 0.000 1.341 116 C CB 0.543 27.713 27.740 -0.949 0.000 1.970 116 C HN 0.716 nan 8.230 nan 0.000 0.452 117 V N 7.293 126.976 119.914 -0.386 0.000 2.398 117 V HA 0.521 4.642 4.120 0.000 0.000 0.286 117 V C -0.241 175.796 176.094 -0.095 0.000 1.026 117 V CA -0.391 61.779 62.300 -0.217 0.000 0.868 117 V CB 1.530 33.226 31.823 -0.212 0.000 0.982 117 V HN 0.774 nan 8.190 nan 0.000 0.443 118 L N 6.231 127.441 121.223 -0.022 0.000 2.316 118 L HA 0.581 4.921 4.340 0.000 0.000 0.280 118 L C -0.809 176.080 176.870 0.032 0.000 1.006 118 L CA -0.314 54.542 54.840 0.026 0.000 0.836 118 L CB 1.357 43.460 42.059 0.074 0.000 1.221 118 L HN 0.450 nan 8.230 nan 0.000 0.418 119 L N 3.258 124.497 121.223 0.028 0.000 2.295 119 L HA 0.722 5.062 4.340 0.000 0.000 0.281 119 L C 0.012 176.916 176.870 0.057 0.000 1.018 119 L CA -0.038 54.821 54.840 0.032 0.000 0.841 119 L CB 1.441 43.507 42.059 0.010 0.000 1.218 119 L HN 0.691 nan 8.230 nan 0.000 0.424 120 S N 0.517 116.269 115.700 0.086 0.000 2.669 120 S HA 0.404 4.874 4.470 0.000 0.000 0.266 120 S C -1.217 173.469 174.600 0.144 0.000 1.149 120 S CA -0.756 57.535 58.200 0.152 0.000 0.842 120 S CB 1.033 64.390 63.200 0.262 0.000 1.160 120 S HN 0.590 nan 8.310 nan 0.000 0.487 121 H N 0.151 119.375 119.070 0.256 0.000 2.607 121 H HA 0.665 5.221 4.556 0.000 0.000 0.367 121 H C 0.722 176.298 175.328 0.413 0.000 1.181 121 H CA 0.889 57.014 56.048 0.128 0.000 1.402 121 H CB 0.931 30.530 29.762 -0.272 0.000 1.474 121 H HN 0.983 nan 8.280 nan 0.000 0.596 122 G N 0.143 109.262 108.800 0.532 0.000 2.441 122 G HA2 0.406 4.366 3.960 0.000 0.000 0.294 122 G HA3 0.406 4.366 3.960 0.000 0.000 0.294 122 G C -1.347 173.718 174.900 0.274 0.000 1.393 122 G CA -0.706 44.641 45.100 0.412 0.000 0.796 122 G HN 0.509 nan 8.290 nan 0.000 0.494 123 E N -0.941 119.329 120.200 0.117 0.000 2.459 123 E HA 0.414 4.764 4.350 0.000 0.000 0.275 123 E C -1.181 175.430 176.600 0.018 0.000 0.987 123 E CA -1.034 55.411 56.400 0.076 0.000 0.828 123 E CB 2.025 31.769 29.700 0.072 0.000 1.428 123 E HN 0.408 nan 8.360 nan 0.000 0.457 124 E N 0.213 120.419 120.200 0.010 0.000 2.585 124 E HA 0.125 4.475 4.350 0.000 0.000 0.252 124 E C 0.646 177.229 176.600 -0.027 0.000 0.981 124 E CA 1.627 58.025 56.400 -0.005 0.000 0.943 124 E CB -0.059 29.639 29.700 -0.003 0.000 0.923 124 E HN 0.718 nan 8.360 nan 0.000 0.486 125 G N 4.051 112.832 108.800 -0.032 0.000 2.187 125 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 125 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 125 G C 0.211 175.066 174.900 -0.075 0.000 1.000 125 G CA 0.535 45.604 45.100 -0.051 0.000 0.718 125 G HN 0.494 nan 8.290 nan 0.000 0.519 126 I N -0.492 120.026 120.570 -0.087 0.000 2.582 126 I HA 0.633 4.803 4.170 0.000 0.000 0.292 126 I C -0.861 175.158 176.117 -0.164 0.000 1.066 126 I CA -1.215 59.985 61.300 -0.167 0.000 1.053 126 I CB 2.002 39.847 38.000 -0.258 0.000 1.241 126 I HN 0.017 nan 8.210 nan 0.000 0.421 127 I N 5.607 126.067 120.570 -0.183 0.000 2.498 127 I HA 0.458 4.628 4.170 0.000 0.000 0.290 127 I C -1.267 174.771 176.117 -0.132 0.000 1.032 127 I CA -0.306 60.953 61.300 -0.067 0.000 1.073 127 I CB 1.533 39.549 38.000 0.027 0.000 1.251 127 I HN 0.184 nan 8.210 nan 0.000 0.426 128 F N 5.652 125.687 119.950 0.142 0.000 2.420 128 F HA 0.607 5.134 4.527 -0.000 0.000 0.352 128 F C 1.185 177.115 175.800 0.218 0.000 1.108 128 F CA 0.103 58.216 58.000 0.189 0.000 1.162 128 F CB 1.090 40.238 39.000 0.247 0.000 1.118 128 F HN 0.551 nan 8.300 nan 0.000 0.510 129 G N 0.677 109.666 108.800 0.315 0.000 2.580 129 G HA2 0.307 4.267 3.960 0.000 0.000 0.278 129 G HA3 0.307 4.267 3.960 0.000 0.000 0.278 129 G C 0.860 175.871 174.900 0.185 0.000 1.212 129 G CA -0.076 45.122 45.100 0.163 0.000 0.939 129 G HN 0.687 nan 8.290 nan 0.000 0.513 130 T N -1.942 112.563 114.554 -0.082 0.000 3.007 130 T HA -0.123 4.227 4.350 0.000 0.000 0.270 130 T C 1.317 175.835 174.700 -0.303 0.000 1.107 130 T CA 1.452 63.394 62.100 -0.264 0.000 1.118 130 T CB -0.129 68.475 68.868 -0.440 0.000 0.889 130 T HN 0.602 nan 8.240 nan 0.000 0.506 131 N N 0.637 119.198 118.700 -0.232 0.000 2.143 131 N HA 0.346 5.086 4.740 0.000 0.000 0.222 131 N C 0.458 176.018 175.510 0.083 0.000 1.264 131 N CA 0.149 53.106 53.050 -0.154 0.000 0.897 131 N CB 0.972 39.355 38.487 -0.173 0.000 1.092 131 N HN 0.583 nan 8.380 nan 0.000 0.516 132 G N 0.598 109.506 108.800 0.180 0.000 2.355 132 G HA2 0.306 4.266 3.960 0.000 0.000 0.296 132 G HA3 0.306 4.266 3.960 0.000 0.000 0.296 132 G C -3.570 171.473 174.900 0.237 0.000 1.507 132 G CA -0.841 44.403 45.100 0.240 0.000 0.823 132 G HN -0.042 nan 8.290 nan 0.000 0.569 133 P HA 0.533 nan 4.420 nan 0.000 0.274 133 P C -0.680 176.528 177.300 -0.154 0.000 1.246 133 P CA -0.315 62.590 63.100 -0.326 0.000 0.795 133 P CB 1.863 33.232 31.700 -0.552 0.000 1.006 134 V N 1.266 121.069 119.914 -0.184 0.000 2.668 134 V HA 0.172 4.292 4.120 0.000 0.000 0.304 134 V C -0.462 175.570 176.094 -0.104 0.000 1.071 134 V CA -0.658 61.592 62.300 -0.083 0.000 0.894 134 V CB 1.776 33.593 31.823 -0.010 0.000 1.008 134 V HN 0.438 nan 8.190 nan 0.000 0.425 135 D N 3.265 123.613 120.400 -0.086 0.000 2.425 135 D HA 0.241 4.881 4.640 0.000 0.000 0.247 135 D C 1.259 177.516 176.300 -0.072 0.000 1.147 135 D CA 0.070 54.016 54.000 -0.089 0.000 0.879 135 D CB 1.571 42.321 40.800 -0.083 0.000 1.179 135 D HN 0.379 nan 8.370 nan 0.000 0.456 136 L N 2.251 123.429 121.223 -0.075 0.000 2.042 136 L HA -0.241 4.099 4.340 0.000 0.000 0.210 136 L C 2.225 179.031 176.870 -0.108 0.000 1.076 136 L CA 1.146 55.942 54.840 -0.073 0.000 0.749 136 L CB -0.311 41.699 42.059 -0.081 0.000 0.893 136 L HN 0.305 nan 8.230 nan 0.000 0.432 137 K N 0.806 121.138 120.400 -0.113 0.000 2.113 137 K HA -0.247 4.073 4.320 0.000 0.000 0.208 137 K C 2.070 178.575 176.600 -0.158 0.000 1.047 137 K CA 1.577 57.785 56.287 -0.132 0.000 0.928 137 K CB -0.158 32.276 32.500 -0.111 0.000 0.716 137 K HN 0.116 nan 8.250 nan 0.000 0.446 138 K N -0.052 120.261 120.400 -0.146 0.000 2.097 138 K HA -0.056 4.264 4.320 0.000 0.000 0.205 138 K C 1.918 178.379 176.600 -0.232 0.000 1.050 138 K CA 1.333 57.492 56.287 -0.214 0.000 0.938 138 K CB -0.058 32.363 32.500 -0.132 0.000 0.718 138 K HN 0.136 nan 8.250 nan 0.000 0.442 139 I N 0.921 121.477 120.570 -0.022 0.000 2.233 139 I HA -0.223 3.947 4.170 0.000 0.000 0.243 139 I C 2.317 178.594 176.117 0.267 0.000 1.093 139 I CA 1.627 63.056 61.300 0.215 0.000 1.380 139 I CB -0.407 37.729 38.000 0.226 0.000 1.067 139 I HN 0.359 nan 8.210 nan 0.000 0.413 140 T N -2.259 112.287 114.554 -0.014 0.000 3.023 140 T HA -0.009 4.342 4.350 0.000 0.000 0.266 140 T C 1.615 176.333 174.700 0.031 0.000 1.093 140 T CA 0.631 62.684 62.100 -0.079 0.000 1.129 140 T CB -0.357 68.225 68.868 -0.478 0.000 0.899 140 T HN 0.158 nan 8.240 nan 0.000 0.491 141 N N 1.019 119.643 118.700 -0.126 0.000 2.289 141 N HA 0.038 4.778 4.740 0.000 0.000 0.184 141 N C 1.156 176.578 175.510 -0.145 0.000 1.016 141 N CA 0.658 53.604 53.050 -0.172 0.000 0.872 141 N CB -0.605 37.709 38.487 -0.288 0.000 0.973 141 N HN 0.395 nan 8.380 nan 0.000 0.433 142 F N -0.204 119.697 119.950 -0.082 0.000 2.250 142 F HA -0.071 4.456 4.527 0.001 0.000 0.301 142 F C 1.342 176.858 175.800 -0.473 0.000 1.077 142 F CA 0.769 58.581 58.000 -0.314 0.000 1.348 142 F CB -0.552 38.151 39.000 -0.495 0.000 1.040 142 F HN -0.009 nan 8.300 nan 0.000 0.509 143 F N -0.719 119.315 119.950 0.139 0.000 2.664 143 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 143 F C 1.046 176.862 175.800 0.027 0.000 1.092 143 F CA -0.529 57.502 58.000 0.051 0.000 1.305 143 F CB -0.447 38.613 39.000 0.101 0.000 1.054 143 F HN -0.393 nan 8.300 nan 0.000 0.565 144 R N 0.357 120.930 120.500 0.123 0.000 2.640 144 R HA 0.032 4.372 4.340 0.000 0.000 0.270 144 R C 1.803 178.137 176.300 0.057 0.000 1.024 144 R CA 0.509 56.649 56.100 0.068 0.000 1.085 144 R CB 0.186 30.493 30.300 0.012 0.000 0.963 144 R HN 0.377 nan 8.270 nan 0.000 0.426 145 G N 2.263 111.096 108.800 0.055 0.000 2.606 145 G HA2 -0.356 3.604 3.960 0.000 0.000 0.223 145 G HA3 -0.356 3.604 3.960 0.000 0.000 0.223 145 G C 0.868 175.787 174.900 0.031 0.000 1.106 145 G CA 1.483 46.611 45.100 0.047 0.000 0.745 145 G HN 0.846 nan 8.290 nan 0.000 0.597 146 D N -0.625 119.787 120.400 0.020 0.000 2.350 146 D HA 0.036 4.676 4.640 0.000 0.000 0.213 146 D C 2.168 178.470 176.300 0.003 0.000 1.031 146 D CA 0.042 54.049 54.000 0.011 0.000 0.861 146 D CB -0.264 40.540 40.800 0.006 0.000 0.926 146 D HN 0.372 nan 8.370 nan 0.000 0.520 147 R N -0.732 119.768 120.500 0.000 0.000 2.254 147 R HA 0.223 4.563 4.340 0.000 0.000 0.193 147 R C 0.226 176.511 176.300 -0.026 0.000 0.929 147 R CA 0.096 56.189 56.100 -0.011 0.000 1.038 147 R CB 0.603 30.894 30.300 -0.014 0.000 1.009 147 R HN 0.085 nan 8.270 nan 0.000 0.512 148 C N 2.436 121.726 119.300 -0.017 0.000 3.002 148 C HA 0.363 4.823 4.460 0.000 0.000 0.248 148 C C 1.348 176.345 174.990 0.011 0.000 1.153 148 C CA -0.841 58.163 59.018 -0.023 0.000 1.502 148 C CB -0.043 27.666 27.740 -0.053 0.000 1.805 148 C HN 0.339 nan 8.230 nan 0.000 0.450 149 R N 1.655 122.164 120.500 0.014 0.000 2.105 149 R HA -0.086 4.254 4.340 0.000 0.000 0.239 149 R C 2.194 178.511 176.300 0.029 0.000 1.135 149 R CA 1.704 57.818 56.100 0.022 0.000 0.967 149 R CB -0.907 29.405 30.300 0.019 0.000 0.861 149 R HN 0.831 nan 8.270 nan 0.000 0.442 150 S N 0.165 115.890 115.700 0.041 0.000 2.547 150 S HA 0.027 4.497 4.470 0.000 0.000 0.235 150 S C 1.782 176.393 174.600 0.018 0.000 0.980 150 S CA 0.582 58.811 58.200 0.048 0.000 0.941 150 S CB -0.152 63.100 63.200 0.087 0.000 0.763 150 S HN 0.241 nan 8.310 nan 0.000 0.532 151 L N 0.839 122.059 121.223 -0.005 0.000 2.731 151 L HA 0.200 4.540 4.340 0.000 0.000 0.240 151 L C 0.142 177.006 176.870 -0.010 0.000 1.120 151 L CA -0.132 54.676 54.840 -0.054 0.000 0.913 151 L CB -0.025 41.970 42.059 -0.108 0.000 1.213 151 L HN 0.174 nan 8.230 nan 0.000 0.515 152 T N 0.714 115.279 114.554 0.019 0.000 2.908 152 T HA 0.217 4.567 4.350 0.000 0.000 0.301 152 T C 1.233 175.968 174.700 0.059 0.000 1.019 152 T CA 1.075 63.201 62.100 0.043 0.000 1.152 152 T CB 0.794 69.689 68.868 0.045 0.000 0.966 152 T HN 0.568 nan 8.240 nan 0.000 0.540 153 G N 2.828 111.680 108.800 0.087 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 0.020 175.011 174.900 0.151 0.000 0.977 153 G CA 0.160 45.346 45.100 0.142 0.000 0.641 153 G HN 0.675 nan 8.290 nan 0.000 0.533 154 K N 1.274 121.687 120.400 0.022 0.000 2.203 154 K HA 0.514 4.834 4.320 0.000 0.000 0.251 154 K C -2.528 173.907 176.600 -0.274 0.000 0.944 154 K CA -2.090 54.120 56.287 -0.128 0.000 0.829 154 K CB 2.424 34.850 32.500 -0.123 0.000 1.125 154 K HN 0.006 nan 8.250 nan 0.000 0.430 155 P HA 0.034 nan 4.420 nan 0.000 0.271 155 P C -1.286 175.904 177.300 -0.184 0.000 1.226 155 P CA -0.006 62.788 63.100 -0.509 0.000 0.765 155 P CB 0.455 31.721 31.700 -0.724 0.000 0.835 156 K N 4.087 124.453 120.400 -0.056 0.000 2.449 156 K HA 0.438 4.759 4.320 0.000 0.000 0.257 156 K C -0.234 176.387 176.600 0.035 0.000 0.989 156 K CA -0.557 55.750 56.287 0.034 0.000 0.916 156 K CB 1.116 33.730 32.500 0.190 0.000 1.136 156 K HN 0.436 nan 8.250 nan 0.000 0.439 157 L N 3.407 124.500 121.223 -0.216 0.000 2.295 157 L HA 0.544 4.884 4.340 0.000 0.000 0.285 157 L C -0.668 175.892 176.870 -0.516 0.000 1.035 157 L CA -0.836 53.874 54.840 -0.217 0.000 0.806 157 L CB 0.472 42.391 42.059 -0.234 0.000 1.214 157 L HN 0.403 nan 8.230 nan 0.000 0.426 158 F N 3.613 123.467 119.950 -0.159 0.000 2.496 158 F HA 0.445 4.972 4.527 0.001 0.000 0.341 158 F C -0.083 175.652 175.800 -0.108 0.000 1.134 158 F CA -0.644 57.265 58.000 -0.152 0.000 0.968 158 F CB 1.480 40.428 39.000 -0.087 0.000 1.205 158 F HN 0.179 nan 8.300 nan 0.000 0.436 159 I N 5.457 125.999 120.570 -0.046 0.000 2.315 159 I HA 0.352 4.523 4.170 0.000 0.000 0.291 159 I C -0.091 176.036 176.117 0.016 0.000 1.006 159 I CA -0.657 60.633 61.300 -0.016 0.000 1.265 159 I CB 0.987 38.955 38.000 -0.054 0.000 1.387 159 I HN 0.455 nan 8.210 nan 0.000 0.475 160 I N 5.852 126.447 120.570 0.042 0.000 2.420 160 I HA 0.193 4.363 4.170 0.000 0.000 0.282 160 I C -0.170 175.973 176.117 0.044 0.000 1.019 160 I CA -0.790 60.540 61.300 0.050 0.000 1.130 160 I CB 1.664 39.701 38.000 0.063 0.000 1.262 160 I HN 0.432 nan 8.210 nan 0.000 0.454 161 Q N 6.457 126.282 119.800 0.042 0.000 2.421 161 Q HA 0.794 5.134 4.340 0.000 0.000 0.242 161 Q C -1.126 174.910 176.000 0.060 0.000 1.024 161 Q CA -0.302 55.526 55.803 0.043 0.000 0.891 161 Q CB 1.170 29.927 28.738 0.032 0.000 1.222 161 Q HN 0.779 nan 8.270 nan 0.000 0.483 162 A N 2.305 125.166 122.820 0.068 0.000 2.583 162 A HA 0.480 4.800 4.320 0.000 0.000 0.292 162 A C -0.875 176.763 177.584 0.089 0.000 1.045 162 A CA -0.772 51.323 52.037 0.097 0.000 0.672 162 A CB 0.390 19.461 19.000 0.118 0.000 1.283 162 A HN 0.653 nan 8.150 nan 0.000 0.419 163 C N 0.410 119.776 119.300 0.110 0.000 2.689 163 C HA 0.427 4.887 4.460 0.000 0.000 0.409 163 C C 1.603 176.637 174.990 0.073 0.000 1.293 163 C CA 0.132 59.201 59.018 0.085 0.000 2.136 163 C CB -0.211 27.583 27.740 0.089 0.000 2.719 163 C HN 0.809 nan 8.230 nan 0.000 0.644 164 R N 0.989 121.519 120.500 0.050 0.000 2.600 164 R HA 0.405 4.746 4.340 0.000 0.000 0.392 164 R C 0.473 176.791 176.300 0.029 0.000 1.032 164 R CA 0.290 56.412 56.100 0.036 0.000 1.139 164 R CB 0.641 30.956 30.300 0.026 0.000 1.400 164 R HN 1.003 nan 8.270 nan 0.000 0.566 165 G N -0.210 108.611 108.800 0.034 0.000 2.345 165 G HA2 -0.070 3.890 3.960 0.000 0.000 0.285 165 G HA3 -0.070 3.890 3.960 0.000 0.000 0.285 165 G C -0.139 174.774 174.900 0.021 0.000 1.297 165 G CA -0.124 44.991 45.100 0.025 0.000 0.875 165 G HN -0.035 nan 8.290 nan 0.000 0.506 166 T N -1.814 112.748 114.554 0.013 0.000 3.200 166 T HA 0.455 4.805 4.350 0.000 0.000 0.284 166 T C 0.202 174.904 174.700 0.005 0.000 1.009 166 T CA 0.140 62.244 62.100 0.006 0.000 0.907 166 T CB 0.301 69.169 68.868 0.001 0.000 1.120 166 T HN 0.465 nan 8.240 nan 0.000 0.534 167 E N 1.272 121.476 120.200 0.007 0.000 2.343 167 E HA 0.527 4.877 4.350 0.000 0.000 0.269 167 E C -0.805 175.798 176.600 0.006 0.000 1.047 167 E CA -0.489 55.915 56.400 0.005 0.000 0.874 167 E CB 1.279 30.982 29.700 0.006 0.000 1.033 167 E HN 0.374 nan 8.360 nan 0.000 0.409 168 L N 2.038 123.263 121.223 0.004 0.000 2.346 168 L HA 0.295 4.635 4.340 0.000 0.000 0.276 168 L C -0.186 176.687 176.870 0.005 0.000 1.006 168 L CA -0.765 54.078 54.840 0.005 0.000 0.817 168 L CB 1.592 43.653 42.059 0.003 0.000 1.272 168 L HN 0.431 nan 8.230 nan 0.000 0.421 169 D N 1.374 121.777 120.400 0.006 0.000 2.317 169 D HA 0.154 4.795 4.640 0.000 0.000 0.234 169 D C 0.286 176.589 176.300 0.004 0.000 1.112 169 D CA -0.340 53.663 54.000 0.005 0.000 0.840 169 D CB 1.751 42.554 40.800 0.006 0.000 1.078 169 D HN 0.577 nan 8.370 nan 0.000 0.486 170 C N 3.126 122.428 119.300 0.003 0.000 2.539 170 C HA 0.336 4.797 4.460 0.000 0.000 0.268 170 C C 1.387 176.379 174.990 0.003 0.000 1.395 170 C CA 0.457 59.477 59.018 0.003 0.000 1.757 170 C CB -1.332 26.409 27.740 0.002 0.000 1.851 170 C HN 0.882 nan 8.230 nan 0.000 0.545 171 G N 0.845 109.647 108.800 0.003 0.000 2.894 171 G HA2 -0.104 3.857 3.960 0.000 0.000 0.247 171 G HA3 -0.104 3.857 3.960 0.000 0.000 0.247 171 G C -0.998 173.904 174.900 0.003 0.000 1.442 171 G CA 0.078 45.180 45.100 0.003 0.000 0.897 171 G HN 0.554 nan 8.290 nan 0.000 0.550 172 I N -0.972 119.599 120.570 0.003 0.000 2.722 172 I HA 0.702 4.872 4.170 0.000 0.000 0.295 172 I C -0.277 175.841 176.117 0.002 0.000 1.161 172 I CA -1.161 60.140 61.300 0.002 0.000 1.032 172 I CB 2.085 40.086 38.000 0.002 0.000 1.244 172 I HN 0.856 nan 8.210 nan 0.000 0.421 173 E N 3.785 123.986 120.200 0.002 0.000 2.376 173 E HA 0.421 4.771 4.350 0.000 0.000 0.266 173 E C -0.527 176.074 176.600 0.002 0.000 1.009 173 E CA 0.214 56.615 56.400 0.002 0.000 0.902 173 E CB 0.571 30.271 29.700 0.001 0.000 0.972 173 E HN 0.674 nan 8.360 nan 0.000 0.439 174 T N 0.476 115.031 114.554 0.002 0.000 2.919 174 T HA 0.889 5.239 4.350 0.000 0.000 0.282 174 T C -0.020 174.681 174.700 0.001 0.000 1.020 174 T CA -0.122 61.979 62.100 0.002 0.000 0.994 174 T CB 1.537 70.406 68.868 0.002 0.000 1.180 174 T HN 0.487 nan 8.240 nan 0.000 0.566 175 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