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 2zwl_1_L DATA FIRST_RESID 1 DATA SEQUENCE ANAFLXXLRP GSLXRXcKXX QcSFXXARXI FKDAXRTKLF WISYSDGDQc DATA SEQUENCE ASSPcQNGGS cKDQLQSYIc FcLPAFEGRN cETHKDDQLI cVNENGGcEQ DATA SEQUENCE YcSDHTGTKR ScRcHEGYSL LADGVScTPT VEYPCGKIPI LE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.061 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 N N 0.340 119.075 118.700 0.059 0.000 2.399 2 N HA 0.649 5.388 4.740 -0.002 0.000 0.280 2 N C -0.302 175.245 175.510 0.060 0.000 1.008 2 N CA 0.212 53.291 53.050 0.047 0.000 0.894 2 N CB 2.019 40.532 38.487 0.043 0.000 1.273 2 N HN 1.050 nan 8.380 nan 0.000 0.486 3 A N 1.404 124.259 122.820 0.058 0.000 2.288 3 A HA 0.557 4.876 4.320 -0.002 0.000 0.328 3 A C -0.484 177.171 177.584 0.118 0.000 1.123 3 A CA -0.648 51.443 52.037 0.090 0.000 0.861 3 A CB 0.587 19.633 19.000 0.076 0.000 1.272 3 A HN 0.554 nan 8.150 nan 0.000 0.490 4 F N 1.725 121.680 119.950 0.008 0.000 2.590 4 F HA 0.379 4.905 4.527 -0.002 0.000 0.389 4 F C 0.495 176.296 175.800 0.002 0.000 1.049 4 F CA 0.672 58.675 58.000 0.005 0.000 1.199 4 F CB -0.933 38.070 39.000 0.005 0.000 1.058 4 F HN 0.602 nan 8.300 nan 0.000 0.556 9 R N 1.299 121.755 120.500 -0.074 0.000 2.441 9 R HA 0.534 4.873 4.340 -0.002 0.000 0.284 9 R C -1.974 174.284 176.300 -0.069 0.000 1.070 9 R CA -1.532 54.529 56.100 -0.065 0.000 1.047 9 R CB -0.203 30.062 30.300 -0.059 0.000 1.016 9 R HN -0.106 nan 8.270 nan 0.000 0.477 10 P HA -0.001 nan 4.420 nan 0.000 0.269 10 P C -0.075 177.169 177.300 -0.095 0.000 1.217 10 P CA -0.125 62.928 63.100 -0.079 0.000 0.783 10 P CB 0.402 32.057 31.700 -0.075 0.000 0.898 11 G N 0.338 109.068 108.800 -0.117 0.000 2.432 11 G HA2 0.377 4.336 3.960 -0.002 0.000 0.239 11 G HA3 0.377 4.336 3.960 -0.002 0.000 0.239 11 G C -0.500 174.301 174.900 -0.165 0.000 1.291 11 G CA -0.048 44.963 45.100 -0.148 0.000 0.863 11 G HN 0.457 nan 8.290 nan 0.000 0.560 12 S N 1.776 117.378 115.700 -0.164 0.000 2.736 12 S HA 0.383 4.852 4.470 -0.002 0.000 0.285 12 S C -0.146 174.346 174.600 -0.180 0.000 1.163 12 S CA -0.803 57.302 58.200 -0.159 0.000 1.025 12 S CB 0.846 63.985 63.200 -0.102 0.000 1.030 12 S HN 0.706 nan 8.310 nan 0.000 0.486 22 c N 0.476 119.355 118.600 0.465 0.000 2.411 22 c HA 0.935 5.504 4.570 -0.002 0.000 0.330 22 c C 1.182 175.603 174.090 0.552 0.000 1.224 22 c CA -0.446 56.106 56.329 0.371 0.000 1.770 22 c CB 1.041 43.688 42.510 0.228 0.000 2.297 22 c HN 0.854 nan 8.230 nan 0.000 0.507 23 S N 2.967 118.886 115.700 0.365 0.000 2.661 23 S HA 0.550 5.019 4.470 -0.002 0.000 0.265 23 S C -0.162 174.466 174.600 0.047 0.000 1.225 23 S CA -0.355 58.061 58.200 0.360 0.000 0.986 23 S CB 0.311 63.629 63.200 0.196 0.000 1.008 23 S HN 1.007 nan 8.310 nan 0.000 0.565 31 F N 2.571 122.382 119.950 -0.232 0.000 2.367 31 F HA 0.107 4.633 4.527 -0.002 0.000 0.298 31 F C 1.716 177.440 175.800 -0.127 0.000 1.094 31 F CA 1.216 59.108 58.000 -0.181 0.000 1.409 31 F CB -0.149 38.732 39.000 -0.198 0.000 1.064 31 F HN 0.019 nan 8.300 nan 0.000 0.528 32 K N -1.225 119.184 120.400 0.015 0.000 10.883 32 K HA -0.328 3.991 4.320 -0.002 0.000 0.526 32 K C 0.542 177.149 176.600 0.013 0.000 0.382 32 K CA 1.918 58.199 56.287 -0.010 0.000 1.943 32 K CB -1.897 30.593 32.500 -0.017 0.000 0.766 32 K HN 0.355 nan 8.250 nan 0.000 1.214 33 D N 2.358 122.779 120.400 0.036 0.000 2.458 33 D HA 0.262 4.901 4.640 -0.002 0.000 0.243 33 D C 0.279 176.600 176.300 0.035 0.000 1.146 33 D CA 0.862 54.882 54.000 0.033 0.000 0.877 33 D CB 0.835 41.657 40.800 0.036 0.000 1.176 33 D HN 0.384 nan 8.370 nan 0.000 0.461 37 T N 2.073 116.561 114.554 -0.109 0.000 2.746 37 T HA -0.075 4.274 4.350 -0.002 0.000 0.267 37 T C 1.554 176.308 174.700 0.090 0.000 1.039 37 T CA 1.072 63.100 62.100 -0.120 0.000 1.142 37 T CB -0.011 68.749 68.868 -0.179 0.000 0.866 37 T HN 0.016 nan 8.240 nan 0.000 0.444 38 K N 1.089 121.598 120.400 0.181 0.000 2.057 38 K HA 0.059 4.378 4.320 -0.002 0.000 0.207 38 K C 2.226 178.953 176.600 0.212 0.000 1.049 38 K CA 0.677 57.145 56.287 0.301 0.000 0.931 38 K CB -0.948 31.685 32.500 0.221 0.000 0.714 38 K HN 0.242 nan 8.250 nan 0.000 0.440 39 L N 0.706 121.983 121.223 0.090 0.000 2.079 39 L HA -0.133 4.206 4.340 -0.002 0.000 0.210 39 L C 2.167 179.060 176.870 0.038 0.000 1.081 39 L CA 1.468 56.333 54.840 0.042 0.000 0.752 39 L CB -0.607 41.448 42.059 -0.007 0.000 0.896 39 L HN 0.114 nan 8.230 nan 0.000 0.433 40 F N -1.417 118.436 119.950 -0.162 0.000 2.128 40 F HA -0.202 4.324 4.527 -0.002 0.000 0.295 40 F C 2.270 178.133 175.800 0.105 0.000 1.100 40 F CA 1.629 59.529 58.000 -0.166 0.000 1.260 40 F CB -0.717 37.937 39.000 -0.577 0.000 1.009 40 F HN 0.231 nan 8.300 nan 0.000 0.476 41 W N 1.939 123.228 121.300 -0.019 0.000 2.374 41 W HA -0.204 4.455 4.660 -0.002 0.000 0.288 41 W C 2.083 178.607 176.519 0.009 0.000 1.218 41 W CA 1.912 59.287 57.345 0.051 0.000 1.245 41 W CB -0.172 29.507 29.460 0.364 0.000 1.126 41 W HN 0.257 nan 8.180 nan 0.000 0.545 42 I N -0.977 119.635 120.570 0.069 0.000 2.361 42 I HA -0.214 3.955 4.170 -0.002 0.000 0.251 42 I C 2.071 178.097 176.117 -0.151 0.000 1.133 42 I CA 1.920 63.202 61.300 -0.030 0.000 1.413 42 I CB -1.207 36.810 38.000 0.028 0.000 1.073 42 I HN -0.295 nan 8.210 nan 0.000 0.424 43 S N -0.747 114.838 115.700 -0.193 0.000 2.412 43 S HA 0.044 4.513 4.470 -0.002 0.000 0.223 43 S C 1.841 176.265 174.600 -0.294 0.000 1.048 43 S CA 0.421 58.500 58.200 -0.202 0.000 0.954 43 S CB -0.657 62.454 63.200 -0.149 0.000 0.840 43 S HN 0.545 nan 8.310 nan 0.000 0.503 44 Y N 3.361 123.301 120.300 -0.600 0.000 2.114 44 Y HA -0.212 4.337 4.550 -0.002 0.000 0.282 44 Y C 2.447 177.980 175.900 -0.612 0.000 1.165 44 Y CA 1.706 59.411 58.100 -0.659 0.000 1.148 44 Y CB -0.374 37.463 38.460 -1.038 0.000 0.972 44 Y HN 0.355 nan 8.280 nan 0.000 0.504 45 S N -1.681 113.536 115.700 -0.806 0.000 2.575 45 S HA 0.009 4.478 4.470 -0.002 0.000 0.215 45 S C 1.373 175.695 174.600 -0.464 0.000 0.966 45 S CA 0.476 58.178 58.200 -0.830 0.000 0.911 45 S CB -0.256 62.141 63.200 -1.339 0.000 0.780 45 S HN 0.543 nan 8.310 nan 0.000 0.514 46 D N 1.887 122.073 120.400 -0.357 0.000 2.178 46 D HA 0.215 4.854 4.640 -0.002 0.000 0.202 46 D C 0.997 177.193 176.300 -0.174 0.000 0.974 46 D CA 1.444 55.317 54.000 -0.212 0.000 0.841 46 D CB -0.306 40.400 40.800 -0.158 0.000 0.953 46 D HN 0.715 nan 8.370 nan 0.000 0.478 47 G N 0.359 109.032 108.800 -0.211 0.000 2.722 47 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.686 47 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.686 47 G C -0.806 174.025 174.900 -0.115 0.000 1.282 47 G CA -0.264 44.739 45.100 -0.163 0.000 0.817 47 G HN 0.322 nan 8.290 nan 0.000 0.605 48 D N 1.208 121.547 120.400 -0.102 0.000 2.411 48 D HA 0.503 5.142 4.640 -0.002 0.000 0.225 48 D C 1.552 177.818 176.300 -0.057 0.000 1.156 48 D CA -0.434 53.523 54.000 -0.072 0.000 0.874 48 D CB 1.016 41.772 40.800 -0.074 0.000 1.034 48 D HN 0.357 nan 8.370 nan 0.000 0.502 49 Q N 1.925 121.711 119.800 -0.024 0.000 2.439 49 Q HA -0.019 4.320 4.340 -0.002 0.000 0.211 49 Q C 1.491 177.420 176.000 -0.117 0.000 0.978 49 Q CA 0.657 56.450 55.803 -0.016 0.000 0.897 49 Q CB -0.149 28.657 28.738 0.114 0.000 0.956 49 Q HN 0.587 nan 8.270 nan 0.000 0.483 50 c N -0.630 117.911 118.600 -0.098 0.000 2.539 50 c HA 0.190 4.759 4.570 -0.002 0.000 0.268 50 c C 2.448 176.454 174.090 -0.140 0.000 1.395 50 c CA 0.105 56.344 56.329 -0.151 0.000 1.757 50 c CB -1.154 41.314 42.510 -0.070 0.000 1.851 50 c HN 0.606 nan 8.230 nan 0.000 0.545 51 A N 0.873 123.627 122.820 -0.109 0.000 1.948 51 A HA -0.200 4.119 4.320 -0.002 0.000 0.220 51 A C 2.270 179.794 177.584 -0.100 0.000 1.177 51 A CA 2.203 54.186 52.037 -0.091 0.000 0.636 51 A CB -0.750 18.204 19.000 -0.076 0.000 0.815 51 A HN 0.621 nan 8.150 nan 0.000 0.449 52 S N 0.536 116.159 115.700 -0.128 0.000 2.603 52 S HA 0.052 4.521 4.470 -0.002 0.000 0.229 52 S C 0.777 175.292 174.600 -0.141 0.000 0.972 52 S CA 1.062 59.187 58.200 -0.124 0.000 0.935 52 S CB -1.252 61.869 63.200 -0.131 0.000 0.769 52 S HN 1.843 nan 8.310 nan 0.000 0.536 53 S N 0.717 116.323 115.700 -0.156 0.000 3.405 53 S HA -0.082 4.387 4.470 -0.002 0.000 0.373 53 S C -0.847 173.654 174.600 -0.166 0.000 0.939 53 S CA 0.518 58.631 58.200 -0.144 0.000 1.295 53 S CB -2.363 60.780 63.200 -0.095 0.000 0.919 53 S HN 0.669 nan 8.310 nan 0.000 0.535 54 P HA 0.156 nan 4.420 nan 0.000 0.227 54 P C 0.283 177.514 177.300 -0.116 0.000 1.161 54 P CA 0.321 63.276 63.100 -0.242 0.000 0.788 54 P CB -0.225 31.149 31.700 -0.544 0.000 0.822 55 c N 2.488 121.030 118.600 -0.098 0.000 2.540 55 c HA 0.254 4.823 4.570 -0.002 0.000 0.377 55 c C 0.999 175.046 174.090 -0.072 0.000 1.274 55 c CA -0.484 55.827 56.329 -0.030 0.000 1.718 55 c CB -1.555 40.964 42.510 0.015 0.000 2.391 55 c HN 0.326 nan 8.230 nan 0.000 0.565 56 Q N 1.794 121.538 119.800 -0.093 0.000 2.237 56 Q HA 0.263 4.602 4.340 -0.002 0.000 0.219 56 Q C 0.415 176.239 176.000 -0.294 0.000 0.999 56 Q CA -0.592 55.118 55.803 -0.156 0.000 0.959 56 Q CB 0.380 29.039 28.738 -0.132 0.000 1.173 56 Q HN 0.694 nan 8.270 nan 0.000 0.527 57 N N -0.162 118.308 118.700 -0.382 0.000 2.727 57 N HA -0.220 4.519 4.740 -0.002 0.000 0.249 57 N C 0.236 175.455 175.510 -0.485 0.000 1.048 57 N CA 1.120 53.777 53.050 -0.656 0.000 0.714 57 N CB -1.320 36.185 38.487 -1.636 0.000 0.959 57 N HN 1.042 nan 8.380 nan 0.000 0.544 58 G N -2.075 106.583 108.800 -0.236 0.000 2.147 58 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.244 58 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.244 58 G C 0.630 175.483 174.900 -0.078 0.000 1.005 58 G CA 0.739 45.765 45.100 -0.124 0.000 0.713 58 G HN 0.862 nan 8.290 nan 0.000 0.515 59 G N -0.791 107.955 108.800 -0.091 0.000 2.616 59 G HA2 0.582 4.541 3.960 -0.002 0.000 0.268 59 G HA3 0.582 4.541 3.960 -0.002 0.000 0.268 59 G C 0.004 174.918 174.900 0.023 0.000 1.213 59 G CA 0.500 45.596 45.100 -0.006 0.000 0.926 59 G HN 0.863 nan 8.290 nan 0.000 0.523 60 S N -1.366 114.388 115.700 0.090 0.000 2.519 60 S HA 0.355 4.824 4.470 -0.002 0.000 0.309 60 S C -0.510 174.176 174.600 0.143 0.000 1.100 60 S CA -0.499 57.741 58.200 0.067 0.000 1.059 60 S CB 1.338 64.540 63.200 0.003 0.000 1.008 60 S HN 0.746 nan 8.310 nan 0.000 0.478 61 c N 4.473 123.122 118.600 0.081 0.000 2.388 61 c HA 0.623 5.192 4.570 -0.002 0.000 0.362 61 c C -0.201 173.958 174.090 0.115 0.000 1.266 61 c CA -0.479 55.920 56.329 0.117 0.000 2.028 61 c CB -0.121 42.398 42.510 0.015 0.000 2.440 61 c HN 0.735 nan 8.230 nan 0.000 0.547 62 K N 4.531 125.051 120.400 0.200 0.000 2.450 62 K HA 0.277 4.596 4.320 -0.002 0.000 0.257 62 K C -0.791 175.900 176.600 0.152 0.000 0.953 62 K CA -0.152 56.229 56.287 0.157 0.000 0.844 62 K CB 1.180 33.836 32.500 0.260 0.000 1.103 62 K HN 0.939 nan 8.250 nan 0.000 0.429 63 D N 2.501 122.953 120.400 0.088 0.000 2.414 63 D HA 0.079 4.718 4.640 -0.002 0.000 0.242 63 D C -0.493 175.847 176.300 0.066 0.000 1.129 63 D CA 0.670 54.716 54.000 0.076 0.000 0.885 63 D CB 0.859 41.673 40.800 0.023 0.000 1.198 63 D HN 0.350 nan 8.370 nan 0.000 0.437 64 Q N 1.638 121.476 119.800 0.064 0.000 2.587 64 Q HA 0.491 4.830 4.340 -0.002 0.000 0.293 64 Q C -1.517 174.490 176.000 0.011 0.000 1.083 64 Q CA -0.906 54.918 55.803 0.034 0.000 0.792 64 Q CB 1.166 29.922 28.738 0.030 0.000 1.484 64 Q HN 0.444 nan 8.270 nan 0.000 0.446 65 L N 3.260 124.480 121.223 -0.004 0.000 2.536 65 L HA 0.196 4.535 4.340 -0.002 0.000 0.282 65 L C -0.644 176.216 176.870 -0.015 0.000 1.147 65 L CA 1.234 56.063 54.840 -0.018 0.000 0.936 65 L CB -0.884 41.164 42.059 -0.020 0.000 1.279 65 L HN 0.764 nan 8.230 nan 0.000 0.461 66 Q N 2.111 121.903 119.800 -0.013 0.000 2.493 66 Q HA -0.179 4.160 4.340 -0.002 0.000 0.278 66 Q C -0.538 175.470 176.000 0.013 0.000 1.198 66 Q CA 0.977 56.776 55.803 -0.005 0.000 0.880 66 Q CB -1.374 27.356 28.738 -0.013 0.000 1.260 66 Q HN 1.017 nan 8.270 nan 0.000 0.470 67 S N -2.373 113.352 115.700 0.041 0.000 2.627 67 S HA 0.734 5.203 4.470 -0.002 0.000 0.270 67 S C -1.167 173.525 174.600 0.154 0.000 1.147 67 S CA -0.631 57.601 58.200 0.054 0.000 0.944 67 S CB 0.895 64.058 63.200 -0.062 0.000 1.201 67 S HN 1.060 nan 8.310 nan 0.000 0.479 68 Y N -1.056 119.239 120.300 -0.009 0.000 2.689 68 Y HA 0.882 5.431 4.550 -0.002 0.000 0.333 68 Y C -1.786 174.118 175.900 0.006 0.000 1.208 68 Y CA -1.560 56.542 58.100 0.004 0.000 1.055 68 Y CB 0.770 39.232 38.460 0.003 0.000 1.304 68 Y HN 0.818 nan 8.280 nan 0.000 0.455 69 I N 1.871 122.546 120.570 0.176 0.000 2.533 69 I HA 0.460 4.629 4.170 -0.002 0.000 0.290 69 I C -1.197 175.047 176.117 0.211 0.000 1.056 69 I CA -0.743 60.595 61.300 0.064 0.000 1.057 69 I CB 2.003 40.027 38.000 0.039 0.000 1.240 69 I HN 0.722 nan 8.210 nan 0.000 0.423 70 c N 5.620 124.286 118.600 0.109 0.000 2.329 70 c HA 0.531 5.100 4.570 -0.002 0.000 0.329 70 c C -0.275 173.827 174.090 0.021 0.000 1.275 70 c CA -0.467 55.958 56.329 0.159 0.000 1.726 70 c CB 0.085 42.683 42.510 0.148 0.000 2.291 70 c HN 0.409 nan 8.230 nan 0.000 0.514 71 F N 2.198 122.170 119.950 0.036 0.000 2.404 71 F HA 0.427 4.953 4.527 -0.002 0.000 0.354 71 F C 0.695 176.511 175.800 0.026 0.000 1.122 71 F CA -0.286 57.730 58.000 0.027 0.000 1.080 71 F CB 0.659 39.671 39.000 0.021 0.000 1.131 71 F HN 0.536 nan 8.300 nan 0.000 0.471 72 c N 3.935 122.619 118.600 0.141 0.000 2.349 72 c HA 0.599 5.168 4.570 -0.002 0.000 0.361 72 c C 0.490 174.676 174.090 0.160 0.000 1.189 72 c CA -1.263 55.144 56.329 0.129 0.000 2.155 72 c CB 1.025 43.608 42.510 0.122 0.000 2.336 72 c HN 0.631 nan 8.230 nan 0.000 0.540 73 L N 1.963 123.308 121.223 0.203 0.000 2.453 73 L HA 0.206 4.545 4.340 -0.002 0.000 0.261 73 L C -1.211 175.777 176.870 0.196 0.000 1.179 73 L CA -1.049 53.920 54.840 0.216 0.000 0.813 73 L CB 0.357 42.590 42.059 0.290 0.000 1.110 73 L HN 0.464 nan 8.230 nan 0.000 0.466 74 P HA -0.279 nan 4.420 nan 0.000 0.219 74 P C 0.703 177.972 177.300 -0.051 0.000 1.161 74 P CA 1.834 64.951 63.100 0.029 0.000 0.909 74 P CB 0.138 31.846 31.700 0.013 0.000 0.793 75 A N -2.921 119.795 122.820 -0.173 0.000 2.291 75 A HA 0.194 4.513 4.320 -0.002 0.000 0.220 75 A C 0.069 177.180 177.584 -0.789 0.000 1.262 75 A CA 0.336 52.093 52.037 -0.465 0.000 0.867 75 A CB -1.093 17.548 19.000 -0.599 0.000 0.888 75 A HN 0.068 nan 8.150 nan 0.000 0.487 76 F N -0.850 119.072 119.950 -0.047 0.000 2.613 76 F HA 0.573 5.099 4.527 -0.001 0.000 0.314 76 F C 0.185 175.958 175.800 -0.045 0.000 1.075 76 F CA -0.842 57.113 58.000 -0.075 0.000 0.945 76 F CB 1.731 40.664 39.000 -0.110 0.000 1.310 76 F HN 0.386 nan 8.300 nan 0.000 0.467 77 E N 0.154 120.451 120.200 0.162 0.000 2.425 77 E HA 0.761 5.110 4.350 -0.002 0.000 0.272 77 E C -0.744 175.896 176.600 0.068 0.000 1.061 77 E CA -1.322 55.125 56.400 0.078 0.000 0.877 77 E CB 2.127 31.849 29.700 0.036 0.000 1.590 77 E HN 1.134 nan 8.360 nan 0.000 0.462 78 G N 0.180 108.999 108.800 0.032 0.000 2.587 78 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.686 78 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.686 78 G C 0.097 175.005 174.900 0.013 0.000 1.236 78 G CA -0.004 45.112 45.100 0.027 0.000 0.820 78 G HN 0.731 nan 8.290 nan 0.000 0.645 79 R N 0.235 120.738 120.500 0.005 0.000 2.119 79 R HA -0.118 4.221 4.340 -0.002 0.000 0.246 79 R C 1.378 177.713 176.300 0.059 0.000 1.146 79 R CA 2.162 58.258 56.100 -0.006 0.000 0.962 79 R CB -0.160 30.131 30.300 -0.015 0.000 0.863 79 R HN 0.486 nan 8.270 nan 0.000 0.442 80 N N -0.653 118.095 118.700 0.079 0.000 2.328 80 N HA 0.109 4.848 4.740 -0.002 0.000 0.247 80 N C -0.518 175.010 175.510 0.030 0.000 1.165 80 N CA 0.454 53.563 53.050 0.099 0.000 0.873 80 N CB 0.631 39.175 38.487 0.096 0.000 1.125 80 N HN 0.240 nan 8.380 nan 0.000 0.513 81 c N 1.972 120.588 118.600 0.026 0.000 4.274 81 c HA -0.123 4.446 4.570 -0.002 0.000 0.297 81 c C 1.926 175.998 174.090 -0.031 0.000 1.446 81 c CA 0.815 57.147 56.329 0.004 0.000 2.016 81 c CB -1.978 40.500 42.510 -0.054 0.000 1.273 81 c HN 0.580 nan 8.230 nan 0.000 0.782 82 E N -0.122 120.091 120.200 0.023 0.000 2.435 82 E HA -0.038 4.311 4.350 -0.002 0.000 0.195 82 E C 0.265 176.956 176.600 0.151 0.000 1.029 82 E CA 0.688 57.120 56.400 0.054 0.000 0.865 82 E CB -0.108 29.631 29.700 0.065 0.000 0.833 82 E HN 0.672 nan 8.360 nan 0.000 0.510 83 T N 2.237 116.882 114.554 0.152 0.000 2.743 83 T HA 0.223 4.572 4.350 -0.002 0.000 0.293 83 T C -0.942 173.895 174.700 0.229 0.000 0.945 83 T CA -0.363 61.853 62.100 0.194 0.000 1.030 83 T CB 0.295 69.231 68.868 0.114 0.000 0.912 83 T HN 0.145 nan 8.240 nan 0.000 0.483 84 H N 2.513 121.681 119.070 0.163 0.000 2.782 84 H HA 0.210 4.765 4.556 -0.002 0.000 0.285 84 H C 1.307 176.603 175.328 -0.054 0.000 1.093 84 H CA -0.278 55.811 56.048 0.067 0.000 1.410 84 H CB 0.743 30.559 29.762 0.090 0.000 1.439 84 H HN 0.560 nan 8.280 nan 0.000 0.469 85 K N 1.784 122.131 120.400 -0.088 0.000 2.280 85 K HA -0.111 4.208 4.320 -0.002 0.000 0.202 85 K C 0.402 176.970 176.600 -0.053 0.000 1.047 85 K CA 1.098 57.342 56.287 -0.072 0.000 0.942 85 K CB 0.312 32.737 32.500 -0.124 0.000 0.739 85 K HN 0.604 nan 8.250 nan 0.000 0.457 86 D N 0.994 121.355 120.400 -0.064 0.000 2.349 86 D HA -0.046 4.593 4.640 -0.002 0.000 0.224 86 D C 0.072 176.373 176.300 0.001 0.000 1.029 86 D CA 0.758 54.736 54.000 -0.035 0.000 0.879 86 D CB 0.220 40.991 40.800 -0.048 0.000 0.906 86 D HN 0.116 nan 8.370 nan 0.000 0.528 87 D N 0.577 120.994 120.400 0.027 0.000 2.643 87 D HA 0.069 4.708 4.640 -0.002 0.000 0.244 87 D C 0.656 176.965 176.300 0.015 0.000 1.257 87 D CA 0.008 54.018 54.000 0.017 0.000 0.831 87 D CB 0.500 41.305 40.800 0.009 0.000 1.043 87 D HN -0.005 nan 8.370 nan 0.000 0.488 88 Q N 0.463 120.269 119.800 0.010 0.000 2.155 88 Q HA 0.135 4.474 4.340 -0.002 0.000 0.273 88 Q C 0.248 176.249 176.000 0.002 0.000 0.857 88 Q CA -0.389 55.418 55.803 0.007 0.000 1.116 88 Q CB 0.987 29.730 28.738 0.008 0.000 1.209 88 Q HN 0.111 nan 8.270 nan 0.000 0.460 89 L N 2.589 123.813 121.223 0.002 0.000 2.511 89 L HA 0.241 4.580 4.340 -0.002 0.000 0.239 89 L C -0.090 176.781 176.870 0.002 0.000 1.400 89 L CA 0.096 54.938 54.840 0.002 0.000 1.226 89 L CB -0.739 41.323 42.059 0.005 0.000 1.475 89 L HN 0.128 nan 8.230 nan 0.000 0.428 90 I N -3.800 116.769 120.570 -0.002 0.000 2.797 90 I HA 0.324 4.493 4.170 -0.002 0.000 0.307 90 I C 1.059 177.170 176.117 -0.011 0.000 1.033 90 I CA -1.000 60.295 61.300 -0.008 0.000 1.071 90 I CB 1.287 39.282 38.000 -0.008 0.000 1.255 90 I HN -0.055 nan 8.210 nan 0.000 0.445 91 c N 1.529 120.117 118.600 -0.020 0.000 2.413 91 c HA -0.126 4.443 4.570 -0.002 0.000 0.276 91 c C 2.685 176.768 174.090 -0.012 0.000 1.248 91 c CA 1.155 57.474 56.329 -0.018 0.000 1.742 91 c CB -1.058 41.433 42.510 -0.032 0.000 2.017 91 c HN 0.804 nan 8.230 nan 0.000 0.481 92 V N 0.254 120.160 119.914 -0.014 0.000 3.078 92 V HA -0.034 4.085 4.120 -0.002 0.000 0.265 92 V C 0.678 176.768 176.094 -0.006 0.000 1.122 92 V CA 1.661 63.955 62.300 -0.010 0.000 1.141 92 V CB -1.004 30.812 31.823 -0.011 0.000 0.735 92 V HN 0.578 nan 8.190 nan 0.000 0.498 93 N N 1.811 120.508 118.700 -0.006 0.000 2.558 93 N HA 0.151 4.890 4.740 -0.002 0.000 0.233 93 N C 0.190 175.697 175.510 -0.004 0.000 1.038 93 N CA -0.105 52.943 53.050 -0.004 0.000 0.934 93 N CB -0.254 38.231 38.487 -0.003 0.000 1.175 93 N HN 0.361 nan 8.380 nan 0.000 0.512 94 E N 2.068 122.266 120.200 -0.004 0.000 2.360 94 E HA -0.334 4.015 4.350 -0.002 0.000 0.238 94 E C -0.157 176.442 176.600 -0.003 0.000 1.186 94 E CA 0.621 57.018 56.400 -0.004 0.000 0.719 94 E CB -1.747 27.949 29.700 -0.006 0.000 1.236 94 E HN 0.881 nan 8.360 nan 0.000 0.386 95 N N -0.869 117.831 118.700 0.000 0.000 2.693 95 N HA -0.285 4.454 4.740 -0.002 0.000 0.249 95 N C 0.741 176.253 175.510 0.004 0.000 1.119 95 N CA 2.385 55.439 53.050 0.005 0.000 0.717 95 N CB -1.067 37.426 38.487 0.009 0.000 1.071 95 N HN 0.855 nan 8.380 nan 0.000 0.555 96 G N -1.886 106.914 108.800 0.000 0.000 2.180 96 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.263 96 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.263 96 G C 1.548 176.449 174.900 0.002 0.000 0.989 96 G CA 1.065 46.166 45.100 0.001 0.000 0.692 96 G HN 1.759 nan 8.290 nan 0.000 0.526 97 G N -2.421 106.378 108.800 -0.001 0.000 2.179 97 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.260 97 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.260 97 G C 0.706 175.603 174.900 -0.005 0.000 0.977 97 G CA 0.720 45.818 45.100 -0.004 0.000 0.641 97 G HN 1.576 nan 8.290 nan 0.000 0.533 98 c N 0.476 119.075 118.600 -0.002 0.000 2.601 98 c HA 0.453 5.022 4.570 -0.002 0.000 0.409 98 c C 1.939 176.014 174.090 -0.025 0.000 1.293 98 c CA 0.399 56.724 56.329 -0.005 0.000 2.101 98 c CB 1.106 43.623 42.510 0.011 0.000 2.639 98 c HN 0.640 nan 8.230 nan 0.000 0.592 99 E N 0.694 120.866 120.200 -0.046 0.000 2.106 99 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 99 E C 1.436 177.963 176.600 -0.122 0.000 0.984 99 E CA 1.472 57.826 56.400 -0.076 0.000 0.806 99 E CB 0.268 29.916 29.700 -0.085 0.000 0.750 99 E HN 0.782 nan 8.360 nan 0.000 0.458 100 Q N -1.435 118.272 119.800 -0.155 0.000 2.160 100 Q HA 0.144 4.483 4.340 -0.002 0.000 0.166 100 Q C -0.381 175.574 176.000 -0.076 0.000 0.592 100 Q CA -0.398 55.252 55.803 -0.256 0.000 0.711 100 Q CB 0.367 28.774 28.738 -0.550 0.000 1.157 100 Q HN 0.068 nan 8.270 nan 0.000 0.463 101 Y N 0.329 120.611 120.300 -0.031 0.000 2.310 101 Y HA 0.396 4.945 4.550 -0.002 0.000 0.326 101 Y C -0.130 175.759 175.900 -0.019 0.000 1.151 101 Y CA -1.863 56.225 58.100 -0.019 0.000 1.195 101 Y CB 1.165 39.620 38.460 -0.008 0.000 1.210 101 Y HN 0.287 nan 8.280 nan 0.000 0.483 102 c N 1.941 120.629 118.600 0.147 0.000 2.498 102 c HA 0.840 5.409 4.570 -0.002 0.000 0.316 102 c C -0.648 173.438 174.090 -0.007 0.000 1.209 102 c CA -0.299 56.062 56.329 0.053 0.000 1.518 102 c CB 0.299 42.825 42.510 0.027 0.000 2.147 102 c HN 0.828 nan 8.230 nan 0.000 0.483 103 S N 4.326 119.991 115.700 -0.057 0.000 2.561 103 S HA 0.428 4.897 4.470 -0.002 0.000 0.303 103 S C -1.134 173.246 174.600 -0.366 0.000 1.110 103 S CA -0.489 57.590 58.200 -0.202 0.000 1.034 103 S CB 1.109 64.188 63.200 -0.202 0.000 1.010 103 S HN 0.813 nan 8.310 nan 0.000 0.482 104 D N 2.108 122.305 120.400 -0.339 0.000 2.313 104 D HA 0.319 4.958 4.640 -0.002 0.000 0.247 104 D C -0.350 175.661 176.300 -0.481 0.000 1.094 104 D CA 0.150 53.984 54.000 -0.276 0.000 0.925 104 D CB 0.590 41.310 40.800 -0.134 0.000 1.188 104 D HN 0.487 nan 8.370 nan 0.000 0.430 105 H N -0.176 118.894 119.070 0.001 0.000 2.806 105 H HA 0.255 4.810 4.556 -0.002 0.000 0.367 105 H C -0.577 174.750 175.328 -0.001 0.000 1.136 105 H CA -0.402 55.645 56.048 -0.000 0.000 1.178 105 H CB 1.722 31.485 29.762 0.001 0.000 1.718 105 H HN 0.095 nan 8.280 nan 0.000 0.540 106 T N 1.631 116.269 114.554 0.140 0.000 2.747 106 T HA 0.394 4.743 4.350 -0.002 0.000 0.301 106 T C 1.208 175.941 174.700 0.056 0.000 0.952 106 T CA 0.483 62.625 62.100 0.071 0.000 0.983 106 T CB 0.377 69.273 68.868 0.048 0.000 0.930 106 T HN 0.913 nan 8.240 nan 0.000 0.494 107 G N 3.098 111.924 108.800 0.043 0.000 2.195 107 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.224 107 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.224 107 G C 0.246 175.156 174.900 0.018 0.000 0.990 107 G CA -0.044 45.069 45.100 0.022 0.000 0.639 107 G HN 1.149 nan 8.290 nan 0.000 0.514 108 T N -1.447 113.132 114.554 0.041 0.000 2.982 108 T HA 0.621 4.970 4.350 -0.002 0.000 0.321 108 T C -0.108 174.643 174.700 0.086 0.000 1.229 108 T CA -0.052 62.065 62.100 0.029 0.000 1.044 108 T CB 2.252 71.093 68.868 -0.044 0.000 1.184 108 T HN 0.960 nan 8.240 nan 0.000 0.477 109 K N 1.500 121.938 120.400 0.063 0.000 2.455 109 K HA 0.147 4.466 4.320 -0.002 0.000 0.269 109 K C 0.402 177.086 176.600 0.140 0.000 0.972 109 K CA -0.607 55.725 56.287 0.075 0.000 0.938 109 K CB 0.463 32.990 32.500 0.045 0.000 0.931 109 K HN 0.799 nan 8.250 nan 0.000 0.507 110 R N 0.549 121.109 120.500 0.100 0.000 2.698 110 R HA 0.043 4.382 4.340 -0.002 0.000 0.266 110 R C -0.657 175.727 176.300 0.141 0.000 1.026 110 R CA 0.183 56.339 56.100 0.094 0.000 1.102 110 R CB 0.347 30.657 30.300 0.017 0.000 0.978 110 R HN 0.771 nan 8.270 nan 0.000 0.436 111 S N 1.160 116.966 115.700 0.176 0.000 2.568 111 S HA 0.631 5.100 4.470 -0.002 0.000 0.302 111 S C -0.503 174.155 174.600 0.096 0.000 1.082 111 S CA -1.016 57.279 58.200 0.159 0.000 1.009 111 S CB 1.140 64.492 63.200 0.253 0.000 1.069 111 S HN 0.674 nan 8.310 nan 0.000 0.500 112 c N 1.969 120.616 118.600 0.077 0.000 2.376 112 c HA 0.791 5.360 4.570 -0.002 0.000 0.335 112 c C 0.670 174.805 174.090 0.074 0.000 1.229 112 c CA -0.688 55.679 56.329 0.064 0.000 1.867 112 c CB 0.704 43.235 42.510 0.035 0.000 2.319 112 c HN 0.972 nan 8.230 nan 0.000 0.515 113 R N 0.463 121.020 120.500 0.094 0.000 2.922 113 R HA 0.832 5.171 4.340 -0.002 0.000 0.256 113 R C -1.349 174.964 176.300 0.021 0.000 1.138 113 R CA -0.430 55.734 56.100 0.106 0.000 0.995 113 R CB 1.521 31.935 30.300 0.189 0.000 1.226 113 R HN 0.737 nan 8.270 nan 0.000 0.481 114 c N -0.507 118.099 118.600 0.010 0.000 3.080 114 c HA 0.418 4.987 4.570 -0.002 0.000 0.307 114 c C -0.344 173.694 174.090 -0.087 0.000 1.311 114 c CA -0.882 55.355 56.329 -0.154 0.000 1.533 114 c CB 1.556 44.047 42.510 -0.030 0.000 1.970 114 c HN 0.706 nan 8.230 nan 0.000 0.467 115 H N 1.414 120.289 119.070 -0.323 0.000 2.615 115 H HA 0.157 4.713 4.556 -0.001 0.000 0.363 115 H C 0.210 175.637 175.328 0.166 0.000 1.148 115 H CA 0.541 56.567 56.048 -0.037 0.000 1.401 115 H CB 0.783 30.462 29.762 -0.139 0.000 1.461 115 H HN 0.831 nan 8.280 nan 0.000 0.588 116 E N 1.278 121.459 120.200 -0.033 0.000 2.481 116 E HA 0.016 4.365 4.350 -0.002 0.000 0.263 116 E C 0.584 177.378 176.600 0.323 0.000 0.992 116 E CA 1.133 57.595 56.400 0.104 0.000 0.938 116 E CB -0.022 29.667 29.700 -0.019 0.000 0.933 116 E HN 0.917 nan 8.360 nan 0.000 0.453 117 G N 2.815 111.712 108.800 0.161 0.000 2.176 117 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.232 117 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.232 117 G C -0.634 174.167 174.900 -0.164 0.000 0.986 117 G CA 0.345 45.456 45.100 0.018 0.000 0.643 117 G HN 0.505 nan 8.290 nan 0.000 0.522 118 Y N 0.443 120.771 120.300 0.046 0.000 2.605 118 Y HA 0.697 5.246 4.550 -0.002 0.000 0.343 118 Y C 0.409 176.312 175.900 0.006 0.000 1.036 118 Y CA -0.381 57.727 58.100 0.013 0.000 1.065 118 Y CB 2.342 40.799 38.460 -0.005 0.000 1.288 118 Y HN 0.578 nan 8.280 nan 0.000 0.481 119 S N 0.886 116.686 115.700 0.166 0.000 2.569 119 S HA 0.634 5.103 4.470 -0.002 0.000 0.280 119 S C -1.701 172.945 174.600 0.077 0.000 1.111 119 S CA -0.870 57.385 58.200 0.092 0.000 0.887 119 S CB 1.769 65.001 63.200 0.052 0.000 1.095 119 S HN 0.611 nan 8.310 nan 0.000 0.476 120 L N 2.615 123.869 121.223 0.052 0.000 2.367 120 L HA 0.462 4.801 4.340 -0.002 0.000 0.275 120 L C -0.396 176.492 176.870 0.029 0.000 1.129 120 L CA -0.229 54.632 54.840 0.035 0.000 0.839 120 L CB -0.002 42.076 42.059 0.031 0.000 1.133 120 L HN 0.767 nan 8.230 nan 0.000 0.453 121 L N 4.513 125.750 121.223 0.024 0.000 2.479 121 L HA 0.299 4.638 4.340 -0.002 0.000 0.248 121 L C 1.725 178.603 176.870 0.014 0.000 1.205 121 L CA 0.028 54.879 54.840 0.018 0.000 0.817 121 L CB 0.471 42.540 42.059 0.016 0.000 1.162 121 L HN 0.853 nan 8.230 nan 0.000 0.486 122 A N 0.623 123.450 122.820 0.011 0.000 1.978 122 A HA -0.224 4.095 4.320 -0.002 0.000 0.220 122 A C 1.623 179.212 177.584 0.008 0.000 1.170 122 A CA 1.803 53.845 52.037 0.009 0.000 0.636 122 A CB -0.773 18.231 19.000 0.006 0.000 0.810 122 A HN 0.949 nan 8.150 nan 0.000 0.448 123 D N -1.589 118.815 120.400 0.008 0.000 2.378 123 D HA 0.155 4.794 4.640 -0.002 0.000 0.222 123 D C 1.290 177.595 176.300 0.008 0.000 0.980 123 D CA 1.131 55.135 54.000 0.006 0.000 0.907 123 D CB -0.922 39.881 40.800 0.004 0.000 0.899 123 D HN 0.879 nan 8.370 nan 0.000 0.527 124 G N -0.464 108.343 108.800 0.011 0.000 2.189 124 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.267 124 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.267 124 G C 0.966 175.875 174.900 0.015 0.000 0.975 124 G CA 1.411 46.520 45.100 0.016 0.000 0.644 124 G HN 1.059 nan 8.290 nan 0.000 0.537 125 V N -4.281 115.638 119.914 0.008 0.000 3.368 125 V HA 0.562 4.681 4.120 -0.002 0.000 0.255 125 V C 1.051 177.139 176.094 -0.011 0.000 1.466 125 V CA 1.135 63.436 62.300 0.001 0.000 1.095 125 V CB 0.467 32.290 31.823 -0.000 0.000 0.899 125 V HN 0.397 nan 8.190 nan 0.000 0.440 126 S N 0.527 116.223 115.700 -0.007 0.000 2.610 126 S HA 0.624 5.093 4.470 -0.002 0.000 0.273 126 S C -0.272 174.325 174.600 -0.004 0.000 1.274 126 S CA -0.140 58.053 58.200 -0.011 0.000 1.023 126 S CB 1.360 64.560 63.200 -0.001 0.000 0.962 126 S HN 0.644 nan 8.310 nan 0.000 0.523 127 c N 1.554 120.149 118.600 -0.007 0.000 2.455 127 c HA 0.804 5.373 4.570 -0.002 0.000 0.320 127 c C 0.569 174.744 174.090 0.142 0.000 1.226 127 c CA -0.700 55.653 56.329 0.039 0.000 1.569 127 c CB 1.218 43.684 42.510 -0.073 0.000 2.200 127 c HN 0.840 nan 8.230 nan 0.000 0.491 128 T N 3.089 117.751 114.554 0.181 0.000 2.863 128 T HA 0.563 4.912 4.350 -0.002 0.000 0.285 128 T C -2.898 171.864 174.700 0.102 0.000 1.009 128 T CA -1.464 60.723 62.100 0.145 0.000 0.989 128 T CB 1.391 70.291 68.868 0.053 0.000 1.004 128 T HN 0.378 nan 8.240 nan 0.000 0.455 129 P HA 0.184 nan 4.420 nan 0.000 0.268 129 P C 0.390 177.567 177.300 -0.205 0.000 1.204 129 P CA -0.066 62.813 63.100 -0.368 0.000 0.768 129 P CB 0.519 32.012 31.700 -0.344 0.000 0.842 130 T N -1.056 113.372 114.554 -0.210 0.000 3.129 130 T HA 0.376 4.725 4.350 -0.002 0.000 0.267 130 T C 0.313 174.945 174.700 -0.114 0.000 1.018 130 T CA -0.259 61.774 62.100 -0.112 0.000 0.903 130 T CB -0.640 68.193 68.868 -0.058 0.000 1.067 130 T HN 0.256 nan 8.240 nan 0.000 0.549 131 V N -2.667 117.149 119.914 -0.162 0.000 3.159 131 V HA 0.595 4.714 4.120 -0.002 0.000 0.308 131 V C 1.097 177.080 176.094 -0.185 0.000 1.190 131 V CA -1.017 61.204 62.300 -0.132 0.000 1.037 131 V CB 2.023 33.791 31.823 -0.091 0.000 1.060 131 V HN 0.140 nan 8.190 nan 0.000 0.437 132 E N 0.539 120.620 120.200 -0.198 0.000 2.072 132 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 132 E C -0.202 176.032 176.600 -0.611 0.000 0.985 132 E CA 1.437 57.598 56.400 -0.397 0.000 0.801 132 E CB 0.037 29.487 29.700 -0.416 0.000 0.750 132 E HN 0.764 nan 8.360 nan 0.000 0.452 133 Y N 1.558 121.819 120.300 -0.065 0.000 2.747 133 Y HA 0.324 4.874 4.550 -0.000 0.000 0.362 133 Y C -2.145 173.709 175.900 -0.076 0.000 1.026 133 Y CA -2.691 55.374 58.100 -0.058 0.000 1.135 133 Y CB 0.802 39.242 38.460 -0.033 0.000 1.175 133 Y HN 0.091 nan 8.280 nan 0.000 0.643 134 P HA 0.100 nan 4.420 nan 0.000 0.272 134 P C 0.208 177.519 177.300 0.018 0.000 1.223 134 P CA -0.266 62.748 63.100 -0.144 0.000 0.784 134 P CB 1.113 32.492 31.700 -0.535 0.000 0.923 135 C N -0.508 118.834 119.300 0.069 0.000 2.689 135 C HA 0.572 5.031 4.460 -0.002 0.000 0.409 135 C C 1.686 176.724 174.990 0.080 0.000 1.293 135 C CA 0.533 59.586 59.018 0.057 0.000 2.136 135 C CB -0.916 26.809 27.740 -0.025 0.000 2.719 135 C HN 1.003 nan 8.230 nan 0.000 0.644 136 G N 1.528 110.346 108.800 0.030 0.000 2.168 136 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.263 136 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.263 136 G C -0.254 174.677 174.900 0.053 0.000 0.977 136 G CA 0.888 46.001 45.100 0.021 0.000 0.659 136 G HN 0.933 nan 8.290 nan 0.000 0.533 137 K N -0.134 120.312 120.400 0.077 0.000 2.259 137 K HA 0.743 5.062 4.320 -0.002 0.000 0.252 137 K C 0.192 176.831 176.600 0.065 0.000 0.936 137 K CA -0.738 55.593 56.287 0.073 0.000 0.810 137 K CB 1.258 33.808 32.500 0.083 0.000 1.143 137 K HN 0.160 nan 8.250 nan 0.000 0.427 138 I N 6.085 126.685 120.570 0.051 0.000 2.310 138 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 138 I C -1.311 174.839 176.117 0.056 0.000 1.073 138 I CA -1.914 59.414 61.300 0.048 0.000 1.216 138 I CB 1.270 39.288 38.000 0.030 0.000 1.415 138 I HN 0.487 nan 8.210 nan 0.000 0.480 139 P HA -0.244 nan 4.420 nan 0.000 0.216 139 P C 1.552 178.889 177.300 0.063 0.000 1.157 139 P CA 1.836 64.995 63.100 0.099 0.000 0.880 139 P CB 0.028 31.857 31.700 0.213 0.000 0.791 140 I N -4.271 116.330 120.570 0.052 0.000 2.916 140 I HA -0.072 4.097 4.170 -0.002 0.000 0.267 140 I C 1.897 178.029 176.117 0.024 0.000 1.263 140 I CA 1.163 62.484 61.300 0.035 0.000 1.471 140 I CB -0.789 37.227 38.000 0.026 0.000 1.089 140 I HN -0.144 nan 8.210 nan 0.000 0.468 141 L N 0.029 121.267 121.223 0.024 0.000 2.638 141 L HA 0.323 4.662 4.340 -0.002 0.000 0.232 141 L C 1.117 177.996 176.870 0.015 0.000 1.099 141 L CA -0.059 54.792 54.840 0.017 0.000 0.883 141 L CB -0.203 41.866 42.059 0.016 0.000 1.136 141 L HN 0.171 nan 8.230 nan 0.000 0.492 142 E N 0.000 120.211 120.200 0.018 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 142 E CA 0.000 56.406 56.400 0.010 0.000 0.976 142 E CB 0.000 29.705 29.700 0.009 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440