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 1wun_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 0.062 0.000 1.274 1 A CA 0.000 52.090 52.037 0.089 0.000 0.836 1 A CB 0.000 19.051 19.000 0.084 0.000 0.831 2 N N 0.341 119.076 118.700 0.058 0.000 2.372 2 N HA 0.726 5.465 4.740 -0.001 0.000 0.291 2 N C -0.301 175.242 175.510 0.055 0.000 1.024 2 N CA 0.232 53.309 53.050 0.044 0.000 0.873 2 N CB 2.080 40.589 38.487 0.037 0.000 1.206 2 N HN 1.095 nan 8.380 nan 0.000 0.486 3 A N 1.061 123.912 122.820 0.052 0.000 2.430 3 A HA 0.529 4.848 4.320 -0.001 0.000 0.300 3 A C -0.674 176.974 177.584 0.106 0.000 1.124 3 A CA -0.737 51.352 52.037 0.087 0.000 0.766 3 A CB 0.724 19.773 19.000 0.081 0.000 1.328 3 A HN 0.554 nan 8.150 nan 0.000 0.424 4 F N 2.226 122.181 119.950 0.008 0.000 2.473 4 F HA 0.273 4.799 4.527 -0.002 0.000 0.405 4 F C 0.478 176.279 175.800 0.002 0.000 0.988 4 F CA 1.003 59.006 58.000 0.005 0.000 1.096 4 F CB -1.105 37.898 39.000 0.005 0.000 0.944 4 F HN 0.618 nan 8.300 nan 0.000 0.530 9 R N 1.220 121.676 120.500 -0.073 0.000 2.490 9 R HA 0.547 4.886 4.340 -0.001 0.000 0.278 9 R C -2.021 174.238 176.300 -0.067 0.000 1.069 9 R CA -1.563 54.498 56.100 -0.064 0.000 1.080 9 R CB -0.366 29.898 30.300 -0.058 0.000 1.030 9 R HN -0.122 nan 8.270 nan 0.000 0.491 10 P HA 0.011 nan 4.420 nan 0.000 0.269 10 P C -0.071 177.174 177.300 -0.092 0.000 1.217 10 P CA -0.148 62.906 63.100 -0.078 0.000 0.783 10 P CB 0.367 32.023 31.700 -0.074 0.000 0.898 11 G N 0.278 109.010 108.800 -0.113 0.000 2.491 11 G HA2 0.386 4.346 3.960 -0.001 0.000 0.238 11 G HA3 0.386 4.346 3.960 -0.001 0.000 0.238 11 G C -0.540 174.267 174.900 -0.155 0.000 1.277 11 G CA -0.059 44.956 45.100 -0.141 0.000 0.851 11 G HN 0.470 nan 8.290 nan 0.000 0.573 12 S N 1.257 116.864 115.700 -0.155 0.000 2.736 12 S HA 0.393 4.862 4.470 -0.001 0.000 0.285 12 S C -0.229 174.270 174.600 -0.169 0.000 1.163 12 S CA -0.796 57.313 58.200 -0.150 0.000 1.025 12 S CB 0.948 64.091 63.200 -0.095 0.000 1.030 12 S HN 0.751 nan 8.310 nan 0.000 0.486 22 c N 0.308 119.192 118.600 0.474 0.000 2.355 22 c HA 0.885 5.454 4.570 -0.001 0.000 0.332 22 c C 1.148 175.565 174.090 0.545 0.000 1.255 22 c CA -0.474 56.074 56.329 0.366 0.000 1.792 22 c CB 0.781 43.422 42.510 0.218 0.000 2.300 22 c HN 0.877 nan 8.230 nan 0.000 0.515 23 S N 3.211 119.131 115.700 0.367 0.000 2.617 23 S HA 0.461 4.931 4.470 -0.001 0.000 0.259 23 S C -0.130 174.543 174.600 0.122 0.000 1.301 23 S CA -0.275 58.148 58.200 0.372 0.000 0.984 23 S CB 0.244 63.559 63.200 0.191 0.000 0.954 23 S HN 1.032 nan 8.310 nan 0.000 0.572 31 F N 2.175 121.994 119.950 -0.220 0.000 2.615 31 F HA 0.169 4.695 4.527 -0.001 0.000 0.297 31 F C 1.685 177.413 175.800 -0.120 0.000 1.124 31 F CA 1.057 58.955 58.000 -0.171 0.000 1.451 31 F CB -0.124 38.771 39.000 -0.174 0.000 1.103 31 F HN -0.036 nan 8.300 nan 0.000 0.569 32 K N -0.598 119.807 120.400 0.008 0.000 11.208 32 K HA -0.368 3.951 4.320 -0.001 0.000 0.528 32 K C 0.470 177.078 176.600 0.013 0.000 0.393 32 K CA 2.020 58.299 56.287 -0.013 0.000 1.921 32 K CB -1.675 30.814 32.500 -0.018 0.000 0.787 32 K HN 0.325 nan 8.250 nan 0.000 1.252 33 D N 0.955 121.379 120.400 0.041 0.000 2.515 33 D HA 0.268 4.907 4.640 -0.001 0.000 0.232 33 D C 0.146 176.470 176.300 0.040 0.000 1.157 33 D CA 0.875 54.898 54.000 0.038 0.000 0.871 33 D CB 0.723 41.550 40.800 0.045 0.000 1.200 33 D HN 0.434 nan 8.370 nan 0.000 0.466 37 T N 2.161 116.672 114.554 -0.071 0.000 2.720 37 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 37 T C 1.521 176.318 174.700 0.162 0.000 1.037 37 T CA 1.514 63.596 62.100 -0.031 0.000 1.144 37 T CB -0.064 68.763 68.868 -0.068 0.000 0.864 37 T HN 0.172 nan 8.240 nan 0.000 0.444 38 K N 0.359 120.874 120.400 0.193 0.000 2.057 38 K HA 0.031 4.351 4.320 -0.001 0.000 0.206 38 K C 2.192 178.907 176.600 0.192 0.000 1.050 38 K CA 0.761 57.212 56.287 0.273 0.000 0.935 38 K CB -0.354 32.259 32.500 0.187 0.000 0.715 38 K HN 0.140 nan 8.250 nan 0.000 0.439 39 L N 0.701 121.973 121.223 0.081 0.000 2.131 39 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 39 L C 1.925 178.818 176.870 0.038 0.000 1.092 39 L CA 1.544 56.407 54.840 0.037 0.000 0.759 39 L CB -0.443 41.610 42.059 -0.010 0.000 0.903 39 L HN 0.101 nan 8.230 nan 0.000 0.435 40 F N -1.570 118.286 119.950 -0.156 0.000 2.187 40 F HA -0.152 4.374 4.527 -0.001 0.000 0.295 40 F C 2.230 178.097 175.800 0.112 0.000 1.091 40 F CA 1.408 59.314 58.000 -0.156 0.000 1.308 40 F CB -0.663 37.997 39.000 -0.566 0.000 1.030 40 F HN 0.221 nan 8.300 nan 0.000 0.487 41 W N 2.869 124.159 121.300 -0.017 0.000 2.374 41 W HA -0.182 4.478 4.660 -0.001 0.000 0.288 41 W C 2.218 178.735 176.519 -0.004 0.000 1.218 41 W CA 2.189 59.559 57.345 0.042 0.000 1.245 41 W CB -0.262 29.422 29.460 0.374 0.000 1.126 41 W HN 0.272 nan 8.180 nan 0.000 0.545 42 I N -1.039 119.575 120.570 0.073 0.000 2.194 42 I HA -0.305 3.864 4.170 -0.001 0.000 0.246 42 I C 2.084 178.108 176.117 -0.154 0.000 1.093 42 I CA 2.043 63.328 61.300 -0.026 0.000 1.355 42 I CB -1.138 36.872 38.000 0.018 0.000 1.046 42 I HN -0.266 nan 8.210 nan 0.000 0.413 43 S N -0.074 115.515 115.700 -0.185 0.000 2.388 43 S HA -0.072 4.397 4.470 -0.001 0.000 0.223 43 S C 1.897 176.322 174.600 -0.292 0.000 1.034 43 S CA 0.693 58.774 58.200 -0.198 0.000 0.963 43 S CB -0.585 62.529 63.200 -0.143 0.000 0.827 43 S HN 0.584 nan 8.310 nan 0.000 0.481 44 Y N 3.227 123.163 120.300 -0.607 0.000 2.165 44 Y HA -0.203 4.346 4.550 -0.002 0.000 0.286 44 Y C 2.379 177.904 175.900 -0.626 0.000 1.155 44 Y CA 1.614 59.311 58.100 -0.671 0.000 1.164 44 Y CB -0.289 37.548 38.460 -1.038 0.000 0.978 44 Y HN 0.352 nan 8.280 nan 0.000 0.513 45 S N -1.905 113.329 115.700 -0.777 0.000 2.577 45 S HA 0.045 4.514 4.470 -0.001 0.000 0.219 45 S C 1.307 175.646 174.600 -0.436 0.000 0.962 45 S CA 0.369 58.098 58.200 -0.785 0.000 0.921 45 S CB -0.122 62.339 63.200 -1.232 0.000 0.789 45 S HN 0.489 nan 8.310 nan 0.000 0.497 46 D N 2.138 122.336 120.400 -0.337 0.000 2.144 46 D HA 0.207 4.846 4.640 -0.001 0.000 0.200 46 D C 0.984 177.185 176.300 -0.165 0.000 0.978 46 D CA 1.560 55.440 54.000 -0.200 0.000 0.833 46 D CB -0.329 40.381 40.800 -0.150 0.000 0.961 46 D HN 0.715 nan 8.370 nan 0.000 0.470 47 G N 0.592 109.273 108.800 -0.200 0.000 2.999 47 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.686 47 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.686 47 G C -0.709 174.128 174.900 -0.105 0.000 1.057 47 G CA -0.240 44.767 45.100 -0.154 0.000 0.784 47 G HN 0.309 nan 8.290 nan 0.000 0.575 48 D N 1.841 122.183 120.400 -0.097 0.000 2.359 48 D HA 0.397 5.036 4.640 -0.001 0.000 0.250 48 D C 1.628 177.901 176.300 -0.044 0.000 1.264 48 D CA -0.275 53.686 54.000 -0.064 0.000 0.911 48 D CB 0.886 41.646 40.800 -0.067 0.000 1.056 48 D HN 0.375 nan 8.370 nan 0.000 0.499 49 Q N 2.015 121.810 119.800 -0.007 0.000 2.500 49 Q HA -0.006 4.333 4.340 -0.001 0.000 0.213 49 Q C 1.441 177.402 176.000 -0.065 0.000 0.974 49 Q CA 0.562 56.375 55.803 0.018 0.000 0.918 49 Q CB -0.133 28.693 28.738 0.146 0.000 0.980 49 Q HN 0.567 nan 8.270 nan 0.000 0.505 50 c N -0.613 117.945 118.600 -0.070 0.000 2.626 50 c HA 0.261 4.830 4.570 -0.001 0.000 0.266 50 c C 2.321 176.333 174.090 -0.129 0.000 1.317 50 c CA 0.057 56.306 56.329 -0.135 0.000 1.716 50 c CB -1.166 41.305 42.510 -0.065 0.000 1.819 50 c HN 0.589 nan 8.230 nan 0.000 0.578 51 A N 1.228 123.988 122.820 -0.100 0.000 1.978 51 A HA -0.142 4.177 4.320 -0.001 0.000 0.220 51 A C 2.162 179.689 177.584 -0.095 0.000 1.170 51 A CA 2.204 54.190 52.037 -0.085 0.000 0.636 51 A CB -0.510 18.448 19.000 -0.070 0.000 0.810 51 A HN 0.607 nan 8.150 nan 0.000 0.448 52 S N -0.362 115.265 115.700 -0.122 0.000 2.515 52 S HA 0.084 4.553 4.470 -0.001 0.000 0.231 52 S C 0.772 175.291 174.600 -0.135 0.000 0.987 52 S CA 0.679 58.807 58.200 -0.120 0.000 0.936 52 S CB -0.277 62.843 63.200 -0.133 0.000 0.766 52 S HN 0.659 nan 8.310 nan 0.000 0.528 53 S N 1.725 117.329 115.700 -0.160 0.000 3.711 53 S HA -0.065 4.404 4.470 -0.001 0.000 0.374 53 S C -1.100 173.396 174.600 -0.173 0.000 0.969 53 S CA 0.654 58.767 58.200 -0.146 0.000 1.198 53 S CB -1.032 62.109 63.200 -0.098 0.000 0.903 53 S HN 0.587 nan 8.310 nan 0.000 0.493 54 P HA 0.078 nan 4.420 nan 0.000 0.225 54 P C 0.120 177.322 177.300 -0.162 0.000 1.156 54 P CA 0.392 63.328 63.100 -0.273 0.000 0.787 54 P CB -0.226 31.120 31.700 -0.589 0.000 0.802 55 c N 2.504 121.017 118.600 -0.145 0.000 2.520 55 c HA 0.244 4.813 4.570 -0.001 0.000 0.369 55 c C 1.050 175.086 174.090 -0.090 0.000 1.244 55 c CA -0.507 55.785 56.329 -0.062 0.000 1.677 55 c CB -1.783 40.719 42.510 -0.013 0.000 2.324 55 c HN 0.332 nan 8.230 nan 0.000 0.557 56 Q N 1.891 121.627 119.800 -0.107 0.000 2.407 56 Q HA 0.173 4.512 4.340 -0.001 0.000 0.214 56 Q C 0.489 176.310 176.000 -0.300 0.000 1.043 56 Q CA -0.275 55.428 55.803 -0.167 0.000 0.983 56 Q CB 0.343 28.992 28.738 -0.147 0.000 1.211 56 Q HN 0.693 nan 8.270 nan 0.000 0.564 57 N N 0.018 118.487 118.700 -0.385 0.000 2.714 57 N HA -0.221 4.518 4.740 -0.001 0.000 0.252 57 N C 0.249 175.485 175.510 -0.456 0.000 1.014 57 N CA 1.110 53.780 53.050 -0.634 0.000 0.735 57 N CB -1.353 36.164 38.487 -1.617 0.000 0.924 57 N HN 1.036 nan 8.380 nan 0.000 0.540 58 G N -1.995 106.670 108.800 -0.226 0.000 2.160 58 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.251 58 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.251 58 G C 0.658 175.512 174.900 -0.077 0.000 1.008 58 G CA 0.755 45.784 45.100 -0.118 0.000 0.724 58 G HN 0.870 nan 8.290 nan 0.000 0.514 59 G N -0.838 107.907 108.800 -0.090 0.000 2.580 59 G HA2 0.582 4.541 3.960 -0.001 0.000 0.278 59 G HA3 0.582 4.541 3.960 -0.001 0.000 0.278 59 G C 0.017 174.926 174.900 0.016 0.000 1.212 59 G CA 0.486 45.580 45.100 -0.009 0.000 0.939 59 G HN 0.850 nan 8.290 nan 0.000 0.513 60 S N -1.327 114.421 115.700 0.080 0.000 2.478 60 S HA 0.346 4.815 4.470 -0.001 0.000 0.312 60 S C -0.491 174.188 174.600 0.132 0.000 1.094 60 S CA -0.503 57.731 58.200 0.057 0.000 1.081 60 S CB 1.350 64.545 63.200 -0.008 0.000 1.007 60 S HN 0.737 nan 8.310 nan 0.000 0.475 61 c N 4.559 123.200 118.600 0.068 0.000 2.435 61 c HA 0.580 5.149 4.570 -0.001 0.000 0.375 61 c C -0.163 173.993 174.090 0.109 0.000 1.281 61 c CA -0.465 55.925 56.329 0.101 0.000 1.963 61 c CB -0.293 42.209 42.510 -0.012 0.000 2.490 61 c HN 0.696 nan 8.230 nan 0.000 0.557 62 K N 4.472 124.993 120.400 0.202 0.000 2.483 62 K HA 0.283 4.602 4.320 -0.001 0.000 0.256 62 K C -0.697 175.997 176.600 0.156 0.000 0.961 62 K CA -0.149 56.236 56.287 0.163 0.000 0.873 62 K CB 1.183 33.847 32.500 0.274 0.000 1.107 62 K HN 0.942 nan 8.250 nan 0.000 0.432 63 D N 2.385 122.841 120.400 0.092 0.000 2.399 63 D HA 0.093 4.732 4.640 -0.001 0.000 0.241 63 D C -0.465 175.874 176.300 0.064 0.000 1.133 63 D CA 0.556 54.604 54.000 0.081 0.000 0.890 63 D CB 0.783 41.600 40.800 0.029 0.000 1.201 63 D HN 0.248 nan 8.370 nan 0.000 0.432 64 Q N 1.572 121.405 119.800 0.056 0.000 2.615 64 Q HA 0.319 4.658 4.340 -0.001 0.000 0.298 64 Q C -0.665 175.338 176.000 0.005 0.000 1.023 64 Q CA -0.929 54.889 55.803 0.025 0.000 0.768 64 Q CB 1.050 29.799 28.738 0.019 0.000 1.500 64 Q HN 0.484 nan 8.270 nan 0.000 0.441 65 L N 2.883 124.100 121.223 -0.011 0.000 2.638 65 L HA -0.030 4.309 4.340 -0.001 0.000 0.273 65 L C 0.348 177.206 176.870 -0.020 0.000 1.147 65 L CA 0.469 55.295 54.840 -0.024 0.000 0.941 65 L CB -0.185 41.859 42.059 -0.026 0.000 1.251 65 L HN 0.556 nan 8.230 nan 0.000 0.479 66 Q N 1.312 121.101 119.800 -0.018 0.000 2.478 66 Q HA -0.202 4.137 4.340 -0.001 0.000 0.286 66 Q C -0.129 175.870 176.000 -0.002 0.000 1.299 66 Q CA 1.089 56.886 55.803 -0.010 0.000 0.826 66 Q CB -1.427 27.300 28.738 -0.017 0.000 1.199 66 Q HN 0.970 nan 8.270 nan 0.000 0.451 67 S N -2.176 113.537 115.700 0.022 0.000 2.683 67 S HA 0.724 5.193 4.470 -0.001 0.000 0.264 67 S C -1.122 173.529 174.600 0.086 0.000 1.066 67 S CA -0.562 57.638 58.200 0.000 0.000 0.846 67 S CB 1.453 64.597 63.200 -0.094 0.000 1.114 67 S HN 0.550 nan 8.310 nan 0.000 0.476 68 Y N -0.927 119.367 120.300 -0.010 0.000 2.715 68 Y HA 0.921 5.470 4.550 -0.001 0.000 0.331 68 Y C -1.325 174.579 175.900 0.007 0.000 1.197 68 Y CA -1.634 56.468 58.100 0.004 0.000 1.079 68 Y CB 0.998 39.460 38.460 0.003 0.000 1.298 68 Y HN 0.812 nan 8.280 nan 0.000 0.477 69 I N 1.734 122.437 120.570 0.222 0.000 2.571 69 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 69 I C -1.344 174.916 176.117 0.239 0.000 1.115 69 I CA -0.659 60.701 61.300 0.100 0.000 1.045 69 I CB 1.956 39.982 38.000 0.043 0.000 1.238 69 I HN 0.699 nan 8.210 nan 0.000 0.424 70 c N 5.917 124.610 118.600 0.155 0.000 2.307 70 c HA 0.519 5.088 4.570 -0.001 0.000 0.340 70 c C -0.190 173.938 174.090 0.063 0.000 1.275 70 c CA -0.411 56.027 56.329 0.183 0.000 1.811 70 c CB -0.184 42.421 42.510 0.159 0.000 2.372 70 c HN 0.389 nan 8.230 nan 0.000 0.531 71 F N 2.163 122.136 119.950 0.038 0.000 2.415 71 F HA 0.438 4.964 4.527 -0.001 0.000 0.348 71 F C 0.719 176.535 175.800 0.027 0.000 1.119 71 F CA -0.340 57.677 58.000 0.029 0.000 1.069 71 F CB 0.635 39.648 39.000 0.022 0.000 1.124 71 F HN 0.537 nan 8.300 nan 0.000 0.472 72 c N 3.680 122.376 118.600 0.159 0.000 2.349 72 c HA 0.591 5.160 4.570 -0.001 0.000 0.361 72 c C 0.413 174.600 174.090 0.162 0.000 1.189 72 c CA -1.302 55.109 56.329 0.137 0.000 2.155 72 c CB 1.140 43.729 42.510 0.131 0.000 2.336 72 c HN 0.624 nan 8.230 nan 0.000 0.540 73 L N 2.039 123.383 121.223 0.201 0.000 2.417 73 L HA 0.190 4.529 4.340 -0.001 0.000 0.268 73 L C -1.210 175.780 176.870 0.200 0.000 1.158 73 L CA -0.983 53.988 54.840 0.218 0.000 0.819 73 L CB 0.518 42.758 42.059 0.302 0.000 1.112 73 L HN 0.483 nan 8.230 nan 0.000 0.458 74 P HA -0.297 nan 4.420 nan 0.000 0.222 74 P C 0.822 178.100 177.300 -0.037 0.000 1.159 74 P CA 1.892 65.014 63.100 0.037 0.000 0.920 74 P CB 0.146 31.860 31.700 0.022 0.000 0.793 75 A N -3.112 119.625 122.820 -0.139 0.000 2.261 75 A HA 0.143 4.462 4.320 -0.001 0.000 0.208 75 A C 0.234 177.345 177.584 -0.788 0.000 1.223 75 A CA 0.498 52.273 52.037 -0.437 0.000 0.833 75 A CB -1.072 17.595 19.000 -0.554 0.000 0.830 75 A HN 0.080 nan 8.150 nan 0.000 0.483 76 F N -1.009 118.916 119.950 -0.041 0.000 2.620 76 F HA 0.593 5.119 4.527 -0.001 0.000 0.320 76 F C 0.229 176.002 175.800 -0.045 0.000 1.069 76 F CA -0.792 57.164 58.000 -0.073 0.000 0.953 76 F CB 1.637 40.572 39.000 -0.108 0.000 1.322 76 F HN 0.369 nan 8.300 nan 0.000 0.479 77 E N -0.122 120.176 120.200 0.164 0.000 2.415 77 E HA 0.698 5.047 4.350 -0.001 0.000 0.271 77 E C -0.824 175.814 176.600 0.064 0.000 1.094 77 E CA -1.256 55.191 56.400 0.078 0.000 0.881 77 E CB 1.942 31.663 29.700 0.035 0.000 1.581 77 E HN 1.175 nan 8.360 nan 0.000 0.460 78 G N 0.211 109.029 108.800 0.030 0.000 2.587 78 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 78 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 78 G C 0.134 175.043 174.900 0.015 0.000 1.236 78 G CA -0.018 45.097 45.100 0.024 0.000 0.820 78 G HN 0.710 nan 8.290 nan 0.000 0.645 79 R N 0.323 120.828 120.500 0.009 0.000 2.119 79 R HA -0.153 4.186 4.340 -0.001 0.000 0.246 79 R C 1.397 177.739 176.300 0.070 0.000 1.146 79 R CA 2.310 58.413 56.100 0.005 0.000 0.962 79 R CB -0.200 30.097 30.300 -0.005 0.000 0.863 79 R HN 0.532 nan 8.270 nan 0.000 0.442 80 N N -1.188 117.561 118.700 0.081 0.000 2.401 80 N HA 0.165 4.904 4.740 -0.001 0.000 0.264 80 N C -0.876 174.647 175.510 0.022 0.000 1.238 80 N CA 0.147 53.254 53.050 0.094 0.000 0.889 80 N CB 0.872 39.414 38.487 0.091 0.000 1.196 80 N HN 0.209 nan 8.380 nan 0.000 0.511 81 c N 1.538 120.151 118.600 0.022 0.000 4.274 81 c HA -0.128 4.441 4.570 -0.001 0.000 0.297 81 c C 1.992 176.055 174.090 -0.046 0.000 1.446 81 c CA 0.867 57.196 56.329 -0.000 0.000 2.016 81 c CB -1.920 40.557 42.510 -0.054 0.000 1.273 81 c HN 0.630 nan 8.230 nan 0.000 0.782 82 E N -0.186 120.015 120.200 0.002 0.000 2.385 82 E HA -0.029 4.320 4.350 -0.001 0.000 0.194 82 E C 0.327 176.974 176.600 0.078 0.000 1.013 82 E CA 0.639 57.045 56.400 0.012 0.000 0.866 82 E CB -0.146 29.574 29.700 0.033 0.000 0.832 82 E HN 0.660 nan 8.360 nan 0.000 0.500 83 T N 2.586 117.200 114.554 0.100 0.000 2.794 83 T HA 0.129 4.478 4.350 -0.001 0.000 0.296 83 T C -0.351 174.447 174.700 0.163 0.000 0.949 83 T CA -0.267 61.911 62.100 0.131 0.000 1.101 83 T CB 0.476 69.396 68.868 0.086 0.000 0.905 83 T HN 0.141 nan 8.240 nan 0.000 0.516 84 H N 3.761 122.925 119.070 0.157 0.000 2.761 84 H HA 0.153 4.708 4.556 -0.002 0.000 0.284 84 H C 1.107 176.403 175.328 -0.052 0.000 1.105 84 H CA -0.170 55.918 56.048 0.067 0.000 1.352 84 H CB 0.939 30.756 29.762 0.092 0.000 1.423 84 H HN 0.671 nan 8.280 nan 0.000 0.464 85 K N 1.628 121.978 120.400 -0.083 0.000 2.211 85 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 85 K C 0.647 177.222 176.600 -0.043 0.000 1.047 85 K CA 0.967 57.213 56.287 -0.068 0.000 0.935 85 K CB 0.344 32.770 32.500 -0.124 0.000 0.728 85 K HN 0.504 nan 8.250 nan 0.000 0.452 86 D N 0.892 121.266 120.400 -0.045 0.000 2.349 86 D HA -0.042 4.597 4.640 -0.001 0.000 0.224 86 D C 0.060 176.361 176.300 0.003 0.000 1.029 86 D CA 0.771 54.757 54.000 -0.024 0.000 0.879 86 D CB 0.255 41.035 40.800 -0.033 0.000 0.906 86 D HN 0.116 nan 8.370 nan 0.000 0.528 87 D N 0.375 120.794 120.400 0.032 0.000 2.643 87 D HA 0.065 4.704 4.640 -0.001 0.000 0.244 87 D C 0.813 177.127 176.300 0.023 0.000 1.257 87 D CA 0.019 54.031 54.000 0.020 0.000 0.831 87 D CB 0.559 41.372 40.800 0.022 0.000 1.043 87 D HN 0.009 nan 8.370 nan 0.000 0.488 88 Q N 0.200 120.009 119.800 0.016 0.000 2.157 88 Q HA 0.134 4.474 4.340 -0.001 0.000 0.229 88 Q C 0.439 176.443 176.000 0.006 0.000 0.827 88 Q CA -0.381 55.429 55.803 0.013 0.000 1.055 88 Q CB 0.921 29.666 28.738 0.012 0.000 1.157 88 Q HN 0.110 nan 8.270 nan 0.000 0.482 89 L N 2.872 124.098 121.223 0.006 0.000 2.544 89 L HA 0.193 4.532 4.340 -0.001 0.000 0.240 89 L C -0.046 176.829 176.870 0.007 0.000 1.421 89 L CA 0.161 55.005 54.840 0.006 0.000 1.206 89 L CB -0.843 41.220 42.059 0.008 0.000 1.463 89 L HN 0.096 nan 8.230 nan 0.000 0.437 90 I N -3.711 116.861 120.570 0.003 0.000 2.797 90 I HA 0.302 4.471 4.170 -0.001 0.000 0.307 90 I C 1.124 177.237 176.117 -0.007 0.000 1.033 90 I CA -1.011 60.287 61.300 -0.003 0.000 1.071 90 I CB 1.209 39.207 38.000 -0.004 0.000 1.255 90 I HN -0.061 nan 8.210 nan 0.000 0.445 91 c N 1.464 120.054 118.600 -0.017 0.000 2.413 91 c HA -0.121 4.448 4.570 -0.001 0.000 0.277 91 c C 2.693 176.777 174.090 -0.011 0.000 1.265 91 c CA 1.182 57.502 56.329 -0.016 0.000 1.752 91 c CB -1.065 41.426 42.510 -0.032 0.000 1.998 91 c HN 0.803 nan 8.230 nan 0.000 0.489 92 V N -0.009 119.898 119.914 -0.013 0.000 3.141 92 V HA -0.008 4.111 4.120 -0.001 0.000 0.265 92 V C 0.766 176.857 176.094 -0.005 0.000 1.126 92 V CA 1.642 63.936 62.300 -0.009 0.000 1.141 92 V CB -0.873 30.944 31.823 -0.010 0.000 0.743 92 V HN 0.563 nan 8.190 nan 0.000 0.492 93 N N 1.909 120.607 118.700 -0.003 0.000 2.645 93 N HA 0.136 4.875 4.740 -0.001 0.000 0.233 93 N C 0.202 175.711 175.510 -0.001 0.000 1.058 93 N CA -0.006 53.043 53.050 -0.002 0.000 0.942 93 N CB -0.422 38.065 38.487 -0.000 0.000 1.210 93 N HN 0.392 nan 8.380 nan 0.000 0.512 94 E N 1.928 122.128 120.200 -0.001 0.000 2.389 94 E HA -0.320 4.029 4.350 -0.001 0.000 0.243 94 E C -0.141 176.461 176.600 0.002 0.000 1.154 94 E CA 0.542 56.942 56.400 -0.000 0.000 0.723 94 E CB -1.760 27.939 29.700 -0.002 0.000 1.261 94 E HN 0.859 nan 8.360 nan 0.000 0.390 95 N N -0.801 117.902 118.700 0.004 0.000 2.693 95 N HA -0.277 4.462 4.740 -0.001 0.000 0.249 95 N C 0.696 176.212 175.510 0.010 0.000 1.119 95 N CA 2.405 55.462 53.050 0.010 0.000 0.717 95 N CB -1.097 37.400 38.487 0.016 0.000 1.071 95 N HN 0.851 nan 8.380 nan 0.000 0.555 96 G N -1.783 107.020 108.800 0.005 0.000 2.203 96 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.263 96 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.263 96 G C 1.573 176.478 174.900 0.008 0.000 1.012 96 G CA 1.106 46.209 45.100 0.007 0.000 0.749 96 G HN 1.754 nan 8.290 nan 0.000 0.512 97 G N -2.456 106.347 108.800 0.004 0.000 2.184 97 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.264 97 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.264 97 G C 0.824 175.725 174.900 0.002 0.000 0.975 97 G CA 0.749 45.850 45.100 0.002 0.000 0.642 97 G HN 1.594 nan 8.290 nan 0.000 0.536 98 c N 0.640 119.244 118.600 0.007 0.000 2.644 98 c HA 0.433 5.002 4.570 -0.001 0.000 0.417 98 c C 1.978 176.061 174.090 -0.012 0.000 1.304 98 c CA 0.593 56.925 56.329 0.005 0.000 2.035 98 c CB 1.030 43.554 42.510 0.023 0.000 2.673 98 c HN 0.669 nan 8.230 nan 0.000 0.602 99 E N 0.844 121.024 120.200 -0.032 0.000 2.107 99 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 99 E C 1.467 178.008 176.600 -0.099 0.000 0.982 99 E CA 1.407 57.771 56.400 -0.059 0.000 0.809 99 E CB 0.243 29.902 29.700 -0.067 0.000 0.756 99 E HN 0.810 nan 8.360 nan 0.000 0.459 100 Q N -1.370 118.354 119.800 -0.126 0.000 2.160 100 Q HA 0.150 4.489 4.340 -0.001 0.000 0.166 100 Q C -0.357 175.631 176.000 -0.020 0.000 0.592 100 Q CA -0.377 55.297 55.803 -0.216 0.000 0.711 100 Q CB 0.386 28.821 28.738 -0.505 0.000 1.157 100 Q HN 0.081 nan 8.270 nan 0.000 0.463 101 Y N 0.184 120.466 120.300 -0.030 0.000 2.352 101 Y HA 0.412 4.961 4.550 -0.002 0.000 0.326 101 Y C -0.192 175.698 175.900 -0.017 0.000 1.166 101 Y CA -1.983 56.105 58.100 -0.020 0.000 1.182 101 Y CB 1.237 39.688 38.460 -0.014 0.000 1.216 101 Y HN 0.278 nan 8.280 nan 0.000 0.474 102 c N 1.826 120.515 118.600 0.148 0.000 2.441 102 c HA 0.817 5.386 4.570 -0.001 0.000 0.318 102 c C -0.700 173.386 174.090 -0.005 0.000 1.222 102 c CA -0.320 56.043 56.329 0.057 0.000 1.474 102 c CB 0.120 42.648 42.510 0.031 0.000 2.125 102 c HN 0.815 nan 8.230 nan 0.000 0.479 103 S N 4.611 120.287 115.700 -0.040 0.000 2.605 103 S HA 0.407 4.876 4.470 -0.001 0.000 0.308 103 S C -0.912 173.481 174.600 -0.345 0.000 1.113 103 S CA -0.486 57.612 58.200 -0.170 0.000 1.049 103 S CB 1.012 64.133 63.200 -0.132 0.000 1.001 103 S HN 0.813 nan 8.310 nan 0.000 0.480 104 D N 1.926 122.120 120.400 -0.344 0.000 2.358 104 D HA 0.241 4.880 4.640 -0.001 0.000 0.244 104 D C -0.327 175.617 176.300 -0.594 0.000 1.163 104 D CA 0.244 54.058 54.000 -0.310 0.000 0.945 104 D CB 0.458 41.167 40.800 -0.151 0.000 1.152 104 D HN 0.518 nan 8.370 nan 0.000 0.451 105 H N 0.128 119.198 119.070 -0.000 0.000 3.198 105 H HA 0.116 4.672 4.556 -0.002 0.000 0.317 105 H C -0.391 174.936 175.328 -0.002 0.000 1.178 105 H CA -0.469 55.579 56.048 -0.001 0.000 1.609 105 H CB 0.736 30.498 29.762 0.001 0.000 1.819 105 H HN 0.230 nan 8.280 nan 0.000 0.533 106 T N -0.698 113.911 114.554 0.091 0.000 2.871 106 T HA 0.316 4.665 4.350 -0.001 0.000 0.296 106 T C 1.433 176.166 174.700 0.054 0.000 0.998 106 T CA 0.740 62.872 62.100 0.053 0.000 1.162 106 T CB 0.937 69.824 68.868 0.032 0.000 0.947 106 T HN 0.878 nan 8.240 nan 0.000 0.536 107 G N 2.660 111.483 108.800 0.038 0.000 2.284 107 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.230 107 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.230 107 G C 0.485 175.399 174.900 0.024 0.000 1.021 107 G CA 0.746 45.861 45.100 0.025 0.000 0.619 107 G HN 1.505 nan 8.290 nan 0.000 0.510 108 T N -1.669 112.910 114.554 0.041 0.000 2.548 108 T HA 0.706 5.055 4.350 -0.001 0.000 0.214 108 T C 0.053 174.784 174.700 0.052 0.000 0.873 108 T CA 0.462 62.580 62.100 0.030 0.000 1.180 108 T CB 1.327 70.197 68.868 0.004 0.000 1.960 108 T HN 1.065 nan 8.240 nan 0.000 0.505 109 K N 0.492 120.929 120.400 0.062 0.000 2.328 109 K HA 0.704 5.023 4.320 -0.001 0.000 0.246 109 K C -0.486 176.210 176.600 0.159 0.000 0.955 109 K CA -1.160 55.173 56.287 0.077 0.000 0.817 109 K CB 1.655 34.181 32.500 0.044 0.000 1.208 109 K HN 0.713 nan 8.250 nan 0.000 0.432 110 R N 0.303 120.882 120.500 0.131 0.000 2.734 110 R HA 0.178 4.517 4.340 -0.001 0.000 0.266 110 R C -0.586 175.828 176.300 0.190 0.000 1.044 110 R CA -0.085 56.107 56.100 0.152 0.000 1.128 110 R CB 0.390 30.713 30.300 0.039 0.000 1.010 110 R HN 0.769 nan 8.270 nan 0.000 0.461 111 S N 0.620 116.462 115.700 0.237 0.000 2.568 111 S HA 0.630 5.099 4.470 -0.001 0.000 0.302 111 S C -0.427 174.240 174.600 0.112 0.000 1.082 111 S CA -1.025 57.278 58.200 0.173 0.000 1.009 111 S CB 1.118 64.456 63.200 0.229 0.000 1.069 111 S HN 0.672 nan 8.310 nan 0.000 0.500 112 c N 1.703 120.353 118.600 0.083 0.000 2.365 112 c HA 0.818 5.387 4.570 -0.001 0.000 0.349 112 c C 0.682 174.818 174.090 0.078 0.000 1.191 112 c CA -0.684 55.687 56.329 0.070 0.000 2.114 112 c CB 0.816 43.351 42.510 0.041 0.000 2.367 112 c HN 0.977 nan 8.230 nan 0.000 0.530 113 R N 0.005 120.560 120.500 0.093 0.000 2.885 113 R HA 0.786 5.126 4.340 -0.001 0.000 0.260 113 R C -1.545 174.753 176.300 -0.002 0.000 1.107 113 R CA -0.438 55.721 56.100 0.097 0.000 0.978 113 R CB 1.524 31.936 30.300 0.186 0.000 1.227 113 R HN 0.739 nan 8.270 nan 0.000 0.473 114 c N -0.318 118.266 118.600 -0.027 0.000 2.889 114 c HA 0.439 5.008 4.570 -0.001 0.000 0.307 114 c C -0.268 173.728 174.090 -0.157 0.000 1.251 114 c CA -0.888 55.325 56.329 -0.193 0.000 1.593 114 c CB 1.517 44.000 42.510 -0.044 0.000 2.104 114 c HN 0.705 nan 8.230 nan 0.000 0.476 115 H N 1.320 120.147 119.070 -0.405 0.000 2.607 115 H HA 0.176 4.732 4.556 -0.001 0.000 0.367 115 H C 0.200 175.600 175.328 0.120 0.000 1.181 115 H CA 0.520 56.492 56.048 -0.127 0.000 1.402 115 H CB 0.728 30.357 29.762 -0.220 0.000 1.474 115 H HN 0.816 nan 8.280 nan 0.000 0.596 116 E N 0.720 121.019 120.200 0.165 0.000 2.481 116 E HA 0.051 4.400 4.350 -0.001 0.000 0.263 116 E C 0.540 177.402 176.600 0.436 0.000 0.992 116 E CA 1.141 57.688 56.400 0.246 0.000 0.938 116 E CB -0.034 29.735 29.700 0.115 0.000 0.933 116 E HN 0.907 nan 8.360 nan 0.000 0.453 117 G N 2.792 111.719 108.800 0.212 0.000 2.157 117 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.239 117 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.239 117 G C -0.725 174.091 174.900 -0.141 0.000 0.982 117 G CA 0.359 45.485 45.100 0.043 0.000 0.650 117 G HN 0.483 nan 8.290 nan 0.000 0.527 118 Y N -0.133 120.192 120.300 0.041 0.000 2.588 118 Y HA 0.734 5.283 4.550 -0.002 0.000 0.343 118 Y C 0.252 176.154 175.900 0.004 0.000 1.065 118 Y CA -0.709 57.395 58.100 0.007 0.000 1.038 118 Y CB 2.196 40.647 38.460 -0.015 0.000 1.297 118 Y HN 0.143 nan 8.280 nan 0.000 0.467 119 S N 1.415 117.212 115.700 0.162 0.000 2.548 119 S HA 0.487 4.956 4.470 -0.001 0.000 0.286 119 S C -1.647 172.997 174.600 0.074 0.000 1.098 119 S CA -0.670 57.584 58.200 0.089 0.000 0.930 119 S CB 1.804 65.034 63.200 0.050 0.000 1.070 119 S HN 0.525 nan 8.310 nan 0.000 0.480 120 L N 3.706 124.959 121.223 0.050 0.000 2.361 120 L HA 0.402 4.741 4.340 -0.001 0.000 0.278 120 L C -0.462 176.425 176.870 0.029 0.000 1.113 120 L CA 0.198 55.059 54.840 0.035 0.000 0.849 120 L CB -0.206 41.872 42.059 0.031 0.000 1.155 120 L HN 0.597 nan 8.230 nan 0.000 0.452 121 L N 4.635 125.873 121.223 0.025 0.000 2.475 121 L HA 0.206 4.545 4.340 -0.001 0.000 0.250 121 L C 1.752 178.631 176.870 0.014 0.000 1.224 121 L CA 0.158 55.009 54.840 0.018 0.000 0.821 121 L CB 0.326 42.395 42.059 0.016 0.000 1.141 121 L HN 0.856 nan 8.230 nan 0.000 0.494 122 A N 0.507 123.333 122.820 0.011 0.000 2.019 122 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 122 A C 1.602 179.191 177.584 0.008 0.000 1.164 122 A CA 1.599 53.641 52.037 0.009 0.000 0.644 122 A CB -0.718 18.286 19.000 0.006 0.000 0.805 122 A HN 0.936 nan 8.150 nan 0.000 0.449 123 D N -1.561 118.843 120.400 0.008 0.000 2.378 123 D HA 0.157 4.796 4.640 -0.001 0.000 0.222 123 D C 1.292 177.597 176.300 0.009 0.000 0.980 123 D CA 1.037 55.041 54.000 0.007 0.000 0.907 123 D CB -0.896 39.907 40.800 0.006 0.000 0.899 123 D HN 0.813 nan 8.370 nan 0.000 0.527 124 G N -0.337 108.470 108.800 0.012 0.000 2.168 124 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.263 124 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.263 124 G C 0.947 175.857 174.900 0.017 0.000 0.977 124 G CA 1.385 46.495 45.100 0.016 0.000 0.659 124 G HN 1.037 nan 8.290 nan 0.000 0.533 125 V N -4.464 115.456 119.914 0.011 0.000 3.368 125 V HA 0.564 4.683 4.120 -0.001 0.000 0.255 125 V C 1.044 177.135 176.094 -0.004 0.000 1.466 125 V CA 1.168 63.472 62.300 0.006 0.000 1.095 125 V CB 0.483 32.309 31.823 0.004 0.000 0.899 125 V HN 0.401 nan 8.190 nan 0.000 0.440 126 S N 0.412 116.111 115.700 -0.002 0.000 2.646 126 S HA 0.650 5.119 4.470 -0.001 0.000 0.276 126 S C -0.330 174.271 174.600 0.002 0.000 1.222 126 S CA -0.172 58.025 58.200 -0.005 0.000 1.014 126 S CB 1.449 64.651 63.200 0.004 0.000 0.991 126 S HN 0.636 nan 8.310 nan 0.000 0.533 127 c N 1.485 120.086 118.600 0.001 0.000 2.455 127 c HA 0.811 5.380 4.570 -0.001 0.000 0.320 127 c C 0.530 174.709 174.090 0.149 0.000 1.226 127 c CA -0.669 55.688 56.329 0.047 0.000 1.569 127 c CB 1.225 43.698 42.510 -0.061 0.000 2.200 127 c HN 0.840 nan 8.230 nan 0.000 0.491 128 T N 3.175 117.836 114.554 0.179 0.000 2.876 128 T HA 0.569 4.918 4.350 -0.001 0.000 0.289 128 T C -2.882 171.866 174.700 0.081 0.000 1.014 128 T CA -1.378 60.805 62.100 0.138 0.000 0.986 128 T CB 1.463 70.359 68.868 0.047 0.000 1.021 128 T HN 0.371 nan 8.240 nan 0.000 0.458 129 P HA 0.180 nan 4.420 nan 0.000 0.268 129 P C 0.326 177.487 177.300 -0.232 0.000 1.204 129 P CA -0.027 62.809 63.100 -0.440 0.000 0.768 129 P CB 0.472 31.926 31.700 -0.409 0.000 0.842 130 T N -1.102 113.317 114.554 -0.225 0.000 3.182 130 T HA 0.405 4.754 4.350 -0.001 0.000 0.277 130 T C 0.242 174.873 174.700 -0.115 0.000 1.013 130 T CA -0.304 61.725 62.100 -0.118 0.000 0.900 130 T CB -0.702 68.131 68.868 -0.059 0.000 1.098 130 T HN 0.269 nan 8.240 nan 0.000 0.543 131 V N -2.680 117.136 119.914 -0.163 0.000 3.181 131 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 131 V C 1.028 177.014 176.094 -0.181 0.000 1.214 131 V CA -0.972 61.251 62.300 -0.128 0.000 1.053 131 V CB 2.032 33.802 31.823 -0.087 0.000 1.069 131 V HN 0.153 nan 8.190 nan 0.000 0.441 132 E N 0.397 120.482 120.200 -0.193 0.000 2.152 132 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 132 E C -0.276 175.968 176.600 -0.592 0.000 0.983 132 E CA 1.183 57.345 56.400 -0.396 0.000 0.818 132 E CB 0.077 29.511 29.700 -0.443 0.000 0.758 132 E HN 0.765 nan 8.360 nan 0.000 0.467 133 Y N 1.540 121.797 120.300 -0.071 0.000 2.658 133 Y HA 0.326 4.876 4.550 -0.000 0.000 0.362 133 Y C -2.173 173.678 175.900 -0.082 0.000 1.017 133 Y CA -2.660 55.402 58.100 -0.064 0.000 1.134 133 Y CB 0.826 39.264 38.460 -0.037 0.000 1.144 133 Y HN 0.078 nan 8.280 nan 0.000 0.655 134 P HA 0.096 nan 4.420 nan 0.000 0.272 134 P C 0.213 177.526 177.300 0.021 0.000 1.230 134 P CA -0.230 62.788 63.100 -0.136 0.000 0.788 134 P CB 1.143 32.529 31.700 -0.523 0.000 0.949 135 C N -1.073 118.262 119.300 0.059 0.000 2.656 135 C HA 0.618 5.077 4.460 -0.001 0.000 0.391 135 C C 1.687 176.711 174.990 0.057 0.000 1.300 135 C CA 0.519 59.554 59.018 0.029 0.000 2.302 135 C CB -0.719 26.970 27.740 -0.084 0.000 2.655 135 C HN 0.993 nan 8.230 nan 0.000 0.656 136 G N 1.308 110.118 108.800 0.017 0.000 2.189 136 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.267 136 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.267 136 G C -0.092 174.835 174.900 0.045 0.000 0.975 136 G CA 0.616 45.725 45.100 0.014 0.000 0.644 136 G HN 0.865 nan 8.290 nan 0.000 0.537 137 K N -0.033 120.409 120.400 0.070 0.000 2.207 137 K HA 0.648 4.967 4.320 -0.001 0.000 0.255 137 K C 0.060 176.695 176.600 0.059 0.000 0.941 137 K CA -0.851 55.477 56.287 0.067 0.000 0.825 137 K CB 1.801 34.347 32.500 0.077 0.000 1.119 137 K HN 0.203 nan 8.250 nan 0.000 0.430 138 I N 4.884 125.482 120.570 0.047 0.000 2.347 138 I HA 0.131 4.300 4.170 -0.001 0.000 0.283 138 I C -1.557 174.590 176.117 0.051 0.000 1.058 138 I CA -2.166 59.160 61.300 0.044 0.000 1.202 138 I CB 1.237 39.254 38.000 0.028 0.000 1.386 138 I HN 0.248 nan 8.210 nan 0.000 0.475 139 P HA -0.264 nan 4.420 nan 0.000 0.218 139 P C 1.692 179.028 177.300 0.059 0.000 1.165 139 P CA 1.772 64.929 63.100 0.095 0.000 0.922 139 P CB 0.018 31.830 31.700 0.186 0.000 0.794 140 I N -4.581 116.018 120.570 0.048 0.000 3.241 140 I HA -0.078 4.091 4.170 -0.001 0.000 0.280 140 I C 1.332 177.462 176.117 0.022 0.000 1.320 140 I CA 1.404 62.723 61.300 0.032 0.000 1.413 140 I CB -0.678 37.337 38.000 0.024 0.000 1.060 140 I HN -0.049 nan 8.210 nan 0.000 0.500 141 L N -0.173 121.063 121.223 0.023 0.000 2.701 141 L HA 0.349 4.688 4.340 -0.001 0.000 0.238 141 L C 1.056 177.934 176.870 0.014 0.000 1.106 141 L CA -0.081 54.769 54.840 0.016 0.000 0.898 141 L CB -0.053 42.015 42.059 0.015 0.000 1.188 141 L HN 0.161 nan 8.230 nan 0.000 0.508 142 E N 0.000 120.209 120.200 0.016 0.000 2.725 142 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 142 E CA 0.000 56.405 56.400 0.008 0.000 0.976 142 E CB 0.000 29.704 29.700 0.006 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440