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 1ask_1_B DATA FIRST_RESID 4 DATA SEQUENCE KPIWEQIGSS FIQHYYQLFD NDRTQLGAIY IDASCLTWEG QQFQGKAAIV DATA SEQUENCE EKLSSLPFQK IQASITAQDH QPTPDSCIIS MVVGQLKADE DPIMGFHQMF DATA SEQUENCE LLKNINDAWV CTNDMFRLAL 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.410 176.600 -0.317 0.000 0.988 4 K CA 0.000 56.168 56.287 -0.198 0.000 0.838 4 K CB 0.000 32.400 32.500 -0.166 0.000 1.064 5 P HA 0.031 nan 4.420 nan 0.000 0.269 5 P C 0.656 177.502 177.300 -0.756 0.000 1.217 5 P CA -0.239 62.365 63.100 -0.827 0.000 0.783 5 P CB 0.593 31.309 31.700 -1.640 0.000 0.898 6 I N 0.272 120.501 120.570 -0.568 0.000 2.361 6 I HA -0.208 3.963 4.170 0.001 0.000 0.251 6 I C 1.732 177.725 176.117 -0.208 0.000 1.133 6 I CA 1.238 62.379 61.300 -0.264 0.000 1.413 6 I CB -0.178 37.788 38.000 -0.058 0.000 1.073 6 I HN 0.499 nan 8.210 nan 0.000 0.424 7 W N 0.784 122.011 121.300 -0.123 0.000 2.467 7 W HA -0.004 4.657 4.660 0.001 0.000 0.275 7 W C 1.899 178.288 176.519 -0.217 0.000 1.239 7 W CA 0.528 57.762 57.345 -0.185 0.000 1.266 7 W CB -0.928 28.473 29.460 -0.098 0.000 1.112 7 W HN -0.015 nan 8.180 nan 0.000 0.576 8 E N 0.885 120.850 120.200 -0.392 0.000 2.107 8 E HA -0.209 4.141 4.350 0.001 0.000 0.191 8 E C 2.170 178.551 176.600 -0.365 0.000 0.982 8 E CA 1.552 57.748 56.400 -0.341 0.000 0.809 8 E CB -0.284 29.241 29.700 -0.291 0.000 0.756 8 E HN 0.534 nan 8.360 nan 0.000 0.459 9 Q N 0.408 120.027 119.800 -0.302 0.000 2.050 9 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 9 Q C 2.296 178.161 176.000 -0.225 0.000 0.980 9 Q CA 1.204 56.873 55.803 -0.223 0.000 0.840 9 Q CB -0.113 28.518 28.738 -0.178 0.000 0.898 9 Q HN 0.317 nan 8.270 nan 0.000 0.424 10 I N 0.252 120.654 120.570 -0.279 0.000 2.202 10 I HA -0.192 3.979 4.170 0.001 0.000 0.242 10 I C 2.382 178.323 176.117 -0.294 0.000 1.091 10 I CA 1.178 62.270 61.300 -0.347 0.000 1.368 10 I CB -0.699 36.894 38.000 -0.679 0.000 1.058 10 I HN 0.276 nan 8.210 nan 0.000 0.410 11 G N 0.201 108.774 108.800 -0.377 0.000 2.421 11 G HA2 -0.236 3.725 3.960 0.001 0.000 0.216 11 G HA3 -0.236 3.725 3.960 0.001 0.000 0.216 11 G C 1.760 176.512 174.900 -0.247 0.000 1.171 11 G CA 1.021 45.899 45.100 -0.370 0.000 0.775 11 G HN 0.365 nan 8.290 nan 0.000 0.543 12 S N 0.906 116.380 115.700 -0.376 0.000 2.370 12 S HA -0.135 4.336 4.470 0.001 0.000 0.226 12 S C 2.732 177.329 174.600 -0.004 0.000 1.033 12 S CA 1.541 59.685 58.200 -0.093 0.000 1.011 12 S CB -0.299 62.845 63.200 -0.093 0.000 0.852 12 S HN 0.377 nan 8.310 nan 0.000 0.457 13 S N 0.982 116.660 115.700 -0.035 0.000 2.368 13 S HA -0.016 4.454 4.470 0.001 0.000 0.224 13 S C 1.515 176.147 174.600 0.052 0.000 1.029 13 S CA 0.991 59.193 58.200 0.004 0.000 0.988 13 S CB -0.434 62.764 63.200 -0.003 0.000 0.838 13 S HN 0.561 nan 8.310 nan 0.000 0.462 14 F N 2.357 122.274 119.950 -0.056 0.000 2.069 14 F HA -0.121 4.406 4.527 0.001 0.000 0.298 14 F C 1.902 177.664 175.800 -0.063 0.000 1.113 14 F CA 1.318 59.281 58.000 -0.061 0.000 1.214 14 F CB -0.485 38.428 39.000 -0.146 0.000 0.978 14 F HN 0.086 nan 8.300 nan 0.000 0.474 15 I N 0.353 120.922 120.570 -0.001 0.000 2.194 15 I HA -0.388 3.783 4.170 0.001 0.000 0.246 15 I C 2.634 178.843 176.117 0.154 0.000 1.093 15 I CA 1.964 63.304 61.300 0.068 0.000 1.355 15 I CB -0.704 37.498 38.000 0.338 0.000 1.046 15 I HN 0.374 nan 8.210 nan 0.000 0.413 16 Q N 0.295 120.168 119.800 0.122 0.000 2.030 16 Q HA -0.311 4.030 4.340 0.001 0.000 0.204 16 Q C 2.285 178.338 176.000 0.088 0.000 0.986 16 Q CA 2.118 57.993 55.803 0.120 0.000 0.843 16 Q CB -0.271 28.506 28.738 0.066 0.000 0.904 16 Q HN 0.614 nan 8.270 nan 0.000 0.420 17 H N -1.372 117.620 119.070 -0.130 0.000 2.289 17 H HA -0.237 4.319 4.556 0.001 0.000 0.296 17 H C 2.067 177.227 175.328 -0.280 0.000 1.091 17 H CA 1.641 57.571 56.048 -0.197 0.000 1.274 17 H CB -0.197 29.410 29.762 -0.259 0.000 1.364 17 H HN 0.431 nan 8.280 nan 0.000 0.490 18 Y N 0.380 120.334 120.300 -0.577 0.000 2.070 18 Y HA -0.362 4.189 4.550 0.001 0.000 0.280 18 Y C 2.010 177.672 175.900 -0.395 0.000 1.148 18 Y CA 2.090 59.754 58.100 -0.726 0.000 1.125 18 Y CB -0.683 37.082 38.460 -1.158 0.000 0.975 18 Y HN 0.263 nan 8.280 nan 0.000 0.492 19 Y N 0.314 120.658 120.300 0.074 0.000 2.421 19 Y HA -0.219 4.332 4.550 0.001 0.000 0.292 19 Y C 2.719 178.672 175.900 0.087 0.000 1.136 19 Y CA 1.634 59.799 58.100 0.108 0.000 1.255 19 Y CB -0.752 37.819 38.460 0.185 0.000 0.991 19 Y HN 0.307 nan 8.280 nan 0.000 0.552 20 Q N -0.555 119.340 119.800 0.159 0.000 2.046 20 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 20 Q C 1.906 177.939 176.000 0.055 0.000 0.975 20 Q CA 1.215 57.082 55.803 0.106 0.000 0.836 20 Q CB -0.162 28.628 28.738 0.086 0.000 0.896 20 Q HN 0.333 nan 8.270 nan 0.000 0.428 21 L N -0.420 120.799 121.223 -0.007 0.000 2.044 21 L HA -0.093 4.248 4.340 0.001 0.000 0.205 21 L C 2.009 178.825 176.870 -0.089 0.000 1.075 21 L CA 1.515 56.314 54.840 -0.069 0.000 0.747 21 L CB -0.963 41.004 42.059 -0.154 0.000 0.903 21 L HN 0.282 nan 8.230 nan 0.000 0.435 22 F N 0.812 120.569 119.950 -0.321 0.000 2.126 22 F HA -0.272 4.255 4.527 0.001 0.000 0.299 22 F C 2.115 177.876 175.800 -0.065 0.000 1.096 22 F CA 1.831 59.680 58.000 -0.253 0.000 1.255 22 F CB -0.133 38.671 39.000 -0.327 0.000 0.997 22 F HN 0.206 nan 8.300 nan 0.000 0.479 23 D N -0.495 119.999 120.400 0.157 0.000 2.269 23 D HA -0.093 4.547 4.640 0.001 0.000 0.208 23 D C 1.550 177.845 176.300 -0.008 0.000 0.963 23 D CA 0.793 54.844 54.000 0.085 0.000 0.864 23 D CB -0.157 40.737 40.800 0.156 0.000 0.936 23 D HN 0.377 nan 8.370 nan 0.000 0.505 24 N N -0.357 118.328 118.700 -0.024 0.000 2.804 24 N HA -0.020 4.721 4.740 0.001 0.000 0.233 24 N C -0.221 175.252 175.510 -0.062 0.000 1.020 24 N CA 0.313 53.345 53.050 -0.031 0.000 1.164 24 N CB 0.428 38.910 38.487 -0.008 0.000 1.571 24 N HN -0.051 nan 8.380 nan 0.000 0.551 25 D N 0.464 120.822 120.400 -0.069 0.000 2.421 25 D HA 0.275 4.916 4.640 0.001 0.000 0.254 25 D C 0.144 176.381 176.300 -0.105 0.000 1.238 25 D CA -0.219 53.733 54.000 -0.080 0.000 0.919 25 D CB 1.149 41.918 40.800 -0.052 0.000 1.152 25 D HN -0.009 nan 8.370 nan 0.000 0.552 26 R N 0.868 121.279 120.500 -0.149 0.000 2.339 26 R HA -0.015 4.326 4.340 0.001 0.000 0.199 26 R C 1.572 177.800 176.300 -0.121 0.000 1.018 26 R CA 0.983 56.982 56.100 -0.169 0.000 1.036 26 R CB 0.096 30.243 30.300 -0.254 0.000 0.899 26 R HN 0.415 nan 8.270 nan 0.000 0.473 27 T N -2.958 111.539 114.554 -0.094 0.000 3.081 27 T HA -0.008 4.343 4.350 0.001 0.000 0.255 27 T C 1.556 176.232 174.700 -0.040 0.000 1.113 27 T CA 0.373 62.433 62.100 -0.067 0.000 1.082 27 T CB 0.258 69.088 68.868 -0.064 0.000 0.939 27 T HN 0.166 nan 8.240 nan 0.000 0.506 28 Q N -0.288 119.487 119.800 -0.042 0.000 2.360 28 Q HA 0.327 4.667 4.340 0.001 0.000 0.202 28 Q C 1.359 177.336 176.000 -0.038 0.000 0.915 28 Q CA -0.158 55.628 55.803 -0.028 0.000 0.943 28 Q CB 0.048 28.771 28.738 -0.025 0.000 1.064 28 Q HN 0.289 nan 8.270 nan 0.000 0.511 29 L N -0.360 120.842 121.223 -0.035 0.000 2.395 29 L HA 0.050 4.391 4.340 0.001 0.000 0.218 29 L C 1.985 178.942 176.870 0.145 0.000 1.130 29 L CA 1.200 56.034 54.840 -0.009 0.000 0.826 29 L CB -0.661 41.406 42.059 0.014 0.000 0.941 29 L HN 0.210 nan 8.230 nan 0.000 0.451 30 G N -1.336 107.557 108.800 0.154 0.000 2.471 30 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 30 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 30 G C 1.708 176.694 174.900 0.143 0.000 1.125 30 G CA 0.662 45.886 45.100 0.208 0.000 0.775 30 G HN 0.483 nan 8.290 nan 0.000 0.548 31 A N 1.290 124.144 122.820 0.057 0.000 1.958 31 A HA -0.106 4.215 4.320 0.001 0.000 0.221 31 A C 2.103 179.690 177.584 0.006 0.000 1.178 31 A CA 1.836 53.891 52.037 0.029 0.000 0.642 31 A CB -0.344 18.657 19.000 0.001 0.000 0.816 31 A HN 0.825 nan 8.150 nan 0.000 0.453 32 I N -4.877 115.644 120.570 -0.082 0.000 3.904 32 I HA 0.389 4.559 4.170 0.001 0.000 0.333 32 I C -0.284 175.764 176.117 -0.116 0.000 1.361 32 I CA -0.811 60.441 61.300 -0.080 0.000 1.116 32 I CB -0.564 37.347 38.000 -0.150 0.000 1.028 32 I HN 0.118 nan 8.210 nan 0.000 0.398 33 Y N 1.530 121.916 120.300 0.144 0.000 2.549 33 Y HA 0.740 5.291 4.550 0.001 0.000 0.339 33 Y C 0.413 176.367 175.900 0.091 0.000 1.053 33 Y CA -1.593 56.587 58.100 0.135 0.000 1.105 33 Y CB 1.511 40.049 38.460 0.129 0.000 1.258 33 Y HN 0.034 nan 8.280 nan 0.000 0.478 34 I N -2.252 118.485 120.570 0.278 0.000 3.205 34 I HA 0.477 4.648 4.170 0.001 0.000 0.310 34 I C 0.466 176.664 176.117 0.136 0.000 1.089 34 I CA -0.809 60.586 61.300 0.158 0.000 1.023 34 I CB 1.215 39.281 38.000 0.110 0.000 1.269 34 I HN 0.489 nan 8.210 nan 0.000 0.512 35 D N 1.668 122.120 120.400 0.086 0.000 2.144 35 D HA -0.112 4.528 4.640 0.001 0.000 0.199 35 D C 1.550 177.881 176.300 0.051 0.000 0.984 35 D CA 1.883 55.919 54.000 0.059 0.000 0.834 35 D CB 0.172 40.998 40.800 0.043 0.000 0.955 35 D HN 0.708 nan 8.370 nan 0.000 0.465 36 A N 0.638 123.493 122.820 0.057 0.000 2.462 36 A HA 0.215 4.536 4.320 0.001 0.000 0.261 36 A C 0.854 178.478 177.584 0.067 0.000 1.323 36 A CA -0.201 51.867 52.037 0.051 0.000 0.913 36 A CB 0.188 19.213 19.000 0.043 0.000 1.028 36 A HN -0.084 nan 8.150 nan 0.000 0.511 37 S N -0.766 114.988 115.700 0.089 0.000 2.589 37 S HA 0.304 4.775 4.470 0.001 0.000 0.265 37 S C -0.009 174.631 174.600 0.068 0.000 1.342 37 S CA 0.033 58.306 58.200 0.121 0.000 1.005 37 S CB 0.769 64.084 63.200 0.191 0.000 0.909 37 S HN 0.660 nan 8.310 nan 0.000 0.555 38 C N 2.972 122.328 119.300 0.094 0.000 2.626 38 C HA 0.815 5.275 4.460 0.001 0.000 0.310 38 C C -1.252 173.808 174.990 0.117 0.000 1.191 38 C CA -0.746 58.321 59.018 0.081 0.000 1.517 38 C CB 0.644 28.429 27.740 0.075 0.000 2.102 38 C HN 0.796 nan 8.230 nan 0.000 0.479 39 L N 4.768 126.077 121.223 0.143 0.000 2.385 39 L HA 0.725 5.066 4.340 0.001 0.000 0.273 39 L C -0.285 176.762 176.870 0.295 0.000 0.990 39 L CA 0.344 55.321 54.840 0.228 0.000 0.821 39 L CB 2.254 44.448 42.059 0.225 0.000 1.279 39 L HN 0.781 nan 8.230 nan 0.000 0.412 40 T N 4.998 119.724 114.554 0.286 0.000 2.788 40 T HA 0.287 4.638 4.350 0.001 0.000 0.296 40 T C -1.327 173.621 174.700 0.412 0.000 1.009 40 T CA -0.013 62.257 62.100 0.283 0.000 0.949 40 T CB 0.454 69.415 68.868 0.155 0.000 0.946 40 T HN 0.572 nan 8.240 nan 0.000 0.453 41 W N 4.070 125.567 121.300 0.327 0.000 2.338 41 W HA 0.298 4.959 4.660 0.001 0.000 0.315 41 W C -0.469 176.257 176.519 0.345 0.000 1.005 41 W CA -0.560 57.007 57.345 0.370 0.000 1.380 41 W CB 0.418 30.059 29.460 0.301 0.000 1.235 41 W HN 0.655 nan 8.180 nan 0.000 0.409 42 E N 3.098 123.380 120.200 0.138 0.000 2.416 42 E HA -0.189 4.161 4.350 0.001 0.000 0.249 42 E C 1.055 177.740 176.600 0.142 0.000 1.124 42 E CA 1.625 58.086 56.400 0.101 0.000 0.732 42 E CB -1.370 28.442 29.700 0.187 0.000 1.286 42 E HN 1.031 nan 8.360 nan 0.000 0.394 43 G N -0.446 108.426 108.800 0.119 0.000 2.189 43 G HA2 -0.401 3.559 3.960 0.001 0.000 0.267 43 G HA3 -0.401 3.559 3.960 0.001 0.000 0.267 43 G C 0.247 175.210 174.900 0.106 0.000 0.975 43 G CA 0.806 45.963 45.100 0.094 0.000 0.644 43 G HN 0.416 nan 8.290 nan 0.000 0.537 44 Q N 0.093 119.995 119.800 0.171 0.000 2.241 44 Q HA 0.532 4.873 4.340 0.001 0.000 0.254 44 Q C -0.076 175.908 176.000 -0.026 0.000 0.917 44 Q CA -0.478 55.357 55.803 0.053 0.000 0.919 44 Q CB 0.787 29.596 28.738 0.119 0.000 1.237 44 Q HN 0.439 nan 8.270 nan 0.000 0.434 45 Q N 2.996 122.657 119.800 -0.231 0.000 2.278 45 Q HA 0.322 4.663 4.340 0.001 0.000 0.257 45 Q C -1.568 174.133 176.000 -0.499 0.000 0.928 45 Q CA -0.370 55.311 55.803 -0.204 0.000 0.932 45 Q CB 0.696 29.378 28.738 -0.093 0.000 1.221 45 Q HN 0.483 nan 8.270 nan 0.000 0.434 46 F N 2.977 122.952 119.950 0.042 0.000 2.382 46 F HA 0.309 4.837 4.527 0.001 0.000 0.361 46 F C -0.244 175.546 175.800 -0.017 0.000 1.109 46 F CA -0.641 57.359 58.000 0.001 0.000 1.031 46 F CB 1.471 40.456 39.000 -0.025 0.000 1.234 46 F HN 0.368 nan 8.300 nan 0.000 0.445 47 Q N 2.406 122.251 119.800 0.074 0.000 2.325 47 Q HA 0.691 5.032 4.340 0.001 0.000 0.262 47 Q C 0.168 176.189 176.000 0.035 0.000 0.968 47 Q CA -0.842 54.986 55.803 0.042 0.000 0.877 47 Q CB 2.141 30.886 28.738 0.012 0.000 1.253 47 Q HN 0.928 nan 8.270 nan 0.000 0.448 48 G N 1.527 110.340 108.800 0.021 0.000 2.663 48 G HA2 -0.224 3.736 3.960 0.001 0.000 0.686 48 G HA3 -0.224 3.736 3.960 0.001 0.000 0.686 48 G C 0.008 174.896 174.900 -0.020 0.000 1.246 48 G CA -0.251 44.855 45.100 0.010 0.000 0.795 48 G HN 0.634 nan 8.290 nan 0.000 0.627 49 K N 0.583 120.976 120.400 -0.012 0.000 2.009 49 K HA -0.029 4.291 4.320 0.001 0.000 0.210 49 K C 2.942 179.517 176.600 -0.041 0.000 1.049 49 K CA 2.448 58.718 56.287 -0.029 0.000 0.929 49 K CB -0.410 32.115 32.500 0.042 0.000 0.714 49 K HN 1.179 nan 8.250 nan 0.000 0.440 50 A N 1.019 123.830 122.820 -0.015 0.000 1.917 50 A HA -0.181 4.139 4.320 0.001 0.000 0.219 50 A C 2.328 179.896 177.584 -0.028 0.000 1.182 50 A CA 2.243 54.269 52.037 -0.018 0.000 0.633 50 A CB -0.846 18.151 19.000 -0.005 0.000 0.819 50 A HN 0.550 nan 8.150 nan 0.000 0.448 51 A N -0.387 122.431 122.820 -0.003 0.000 1.897 51 A HA 0.010 4.331 4.320 0.001 0.000 0.215 51 A C 2.118 179.680 177.584 -0.036 0.000 1.181 51 A CA 1.351 53.413 52.037 0.042 0.000 0.620 51 A CB -0.545 18.534 19.000 0.131 0.000 0.821 51 A HN 0.495 nan 8.150 nan 0.000 0.443 52 I N -0.374 120.141 120.570 -0.092 0.000 2.142 52 I HA -0.220 3.950 4.170 0.001 0.000 0.240 52 I C 2.324 178.288 176.117 -0.254 0.000 1.078 52 I CA 1.293 62.454 61.300 -0.230 0.000 1.343 52 I CB -0.350 37.411 38.000 -0.399 0.000 1.046 52 I HN 0.146 nan 8.210 nan 0.000 0.405 53 V N 0.698 120.511 119.914 -0.168 0.000 2.427 53 V HA -0.258 3.862 4.120 0.001 0.000 0.248 53 V C 2.492 178.486 176.094 -0.168 0.000 1.051 53 V CA 2.048 64.273 62.300 -0.125 0.000 1.048 53 V CB -0.685 31.104 31.823 -0.056 0.000 0.666 53 V HN 0.451 nan 8.190 nan 0.000 0.456 54 E N 1.353 121.456 120.200 -0.162 0.000 2.038 54 E HA -0.286 4.065 4.350 0.001 0.000 0.195 54 E C 2.083 178.519 176.600 -0.273 0.000 1.000 54 E CA 2.042 58.339 56.400 -0.172 0.000 0.803 54 E CB -0.365 29.267 29.700 -0.112 0.000 0.750 54 E HN 0.441 nan 8.360 nan 0.000 0.448 55 K N 0.287 120.444 120.400 -0.405 0.000 2.032 55 K HA -0.079 4.242 4.320 0.001 0.000 0.209 55 K C 2.143 178.357 176.600 -0.643 0.000 1.048 55 K CA 1.866 57.763 56.287 -0.650 0.000 0.927 55 K CB -0.598 31.170 32.500 -1.220 0.000 0.712 55 K HN 0.319 nan 8.250 nan 0.000 0.441 56 L N 0.141 121.031 121.223 -0.555 0.000 2.093 56 L HA -0.086 4.255 4.340 0.001 0.000 0.208 56 L C 2.250 178.892 176.870 -0.380 0.000 1.085 56 L CA 1.215 55.766 54.840 -0.482 0.000 0.755 56 L CB -0.409 41.486 42.059 -0.272 0.000 0.904 56 L HN 0.109 nan 8.230 nan 0.000 0.435 57 S N -0.329 115.193 115.700 -0.296 0.000 2.402 57 S HA -0.133 4.338 4.470 0.001 0.000 0.229 57 S C 2.037 176.476 174.600 -0.267 0.000 1.021 57 S CA 1.452 59.504 58.200 -0.246 0.000 0.974 57 S CB -0.173 62.919 63.200 -0.180 0.000 0.800 57 S HN 0.598 nan 8.310 nan 0.000 0.484 58 S N 0.823 116.344 115.700 -0.298 0.000 2.575 58 S HA 0.246 4.717 4.470 0.001 0.000 0.215 58 S C 0.451 174.827 174.600 -0.373 0.000 0.966 58 S CA -0.397 57.633 58.200 -0.283 0.000 0.911 58 S CB -0.583 62.475 63.200 -0.236 0.000 0.780 58 S HN 0.290 nan 8.310 nan 0.000 0.514 59 L N 2.282 123.202 121.223 -0.506 0.000 2.506 59 L HA 0.187 4.527 4.340 0.001 0.000 0.281 59 L C -1.047 175.345 176.870 -0.797 0.000 1.228 59 L CA -1.177 53.225 54.840 -0.729 0.000 0.850 59 L CB -0.037 41.429 42.059 -0.987 0.000 1.110 59 L HN 0.112 nan 8.230 nan 0.000 0.496 60 P HA -0.002 nan 4.420 nan 0.000 0.249 60 P C -0.384 176.736 177.300 -0.299 0.000 1.229 60 P CA 0.418 63.247 63.100 -0.452 0.000 0.788 60 P CB -0.023 31.535 31.700 -0.236 0.000 1.072 61 F N -1.089 118.835 119.950 -0.043 0.000 2.440 61 F HA 0.510 5.038 4.527 0.001 0.000 0.328 61 F C 1.767 177.527 175.800 -0.066 0.000 1.070 61 F CA -1.066 56.912 58.000 -0.037 0.000 1.011 61 F CB 0.186 39.176 39.000 -0.017 0.000 1.226 61 F HN -0.335 nan 8.300 nan 0.000 0.491 62 Q N 0.352 120.265 119.800 0.189 0.000 2.263 62 Q HA 0.222 4.562 4.340 0.001 0.000 0.196 62 Q C -0.261 175.782 176.000 0.072 0.000 0.965 62 Q CA 0.560 56.410 55.803 0.079 0.000 0.851 62 Q CB 0.254 29.019 28.738 0.046 0.000 0.948 62 Q HN 0.564 nan 8.270 nan 0.000 0.516 63 K N 0.774 121.215 120.400 0.069 0.000 2.345 63 K HA 0.585 4.906 4.320 0.001 0.000 0.255 63 K C -1.411 175.182 176.600 -0.012 0.000 0.934 63 K CA -0.442 55.860 56.287 0.024 0.000 0.801 63 K CB 2.427 34.935 32.500 0.014 0.000 1.137 63 K HN 0.038 nan 8.250 nan 0.000 0.424 64 I N 1.098 121.649 120.570 -0.031 0.000 2.656 64 I HA 0.257 4.427 4.170 0.001 0.000 0.292 64 I C -1.777 174.356 176.117 0.026 0.000 1.144 64 I CA -0.311 60.948 61.300 -0.069 0.000 1.038 64 I CB 2.158 40.030 38.000 -0.213 0.000 1.244 64 I HN 0.599 nan 8.210 nan 0.000 0.420 65 Q N 5.503 125.329 119.800 0.043 0.000 2.321 65 Q HA 0.814 5.155 4.340 0.001 0.000 0.270 65 Q C -1.587 174.482 176.000 0.115 0.000 1.032 65 Q CA -0.842 55.012 55.803 0.084 0.000 0.784 65 Q CB 2.151 30.920 28.738 0.051 0.000 1.264 65 Q HN 0.848 nan 8.270 nan 0.000 0.448 66 A N 2.244 125.153 122.820 0.149 0.000 2.340 66 A HA 0.784 5.105 4.320 0.001 0.000 0.331 66 A C -1.012 176.610 177.584 0.063 0.000 1.140 66 A CA -0.502 51.615 52.037 0.134 0.000 0.801 66 A CB 2.050 21.091 19.000 0.070 0.000 1.234 66 A HN 0.540 nan 8.150 nan 0.000 0.469 67 S N 0.855 116.592 115.700 0.061 0.000 2.521 67 S HA 0.673 5.144 4.470 0.001 0.000 0.295 67 S C -0.877 173.676 174.600 -0.079 0.000 1.098 67 S CA -0.478 57.715 58.200 -0.012 0.000 0.999 67 S CB 0.445 63.640 63.200 -0.008 0.000 1.034 67 S HN 0.507 nan 8.310 nan 0.000 0.483 68 I N 3.834 124.341 120.570 -0.104 0.000 2.331 68 I HA 0.286 4.457 4.170 0.001 0.000 0.292 68 I C 1.183 177.229 176.117 -0.117 0.000 0.998 68 I CA -0.147 61.068 61.300 -0.143 0.000 1.267 68 I CB 1.805 39.758 38.000 -0.077 0.000 1.386 68 I HN 0.649 nan 8.210 nan 0.000 0.476 69 T N 4.488 118.940 114.554 -0.169 0.000 3.010 69 T HA 0.343 4.693 4.350 0.001 0.000 0.252 69 T C 0.358 174.999 174.700 -0.098 0.000 1.047 69 T CA 0.452 62.473 62.100 -0.132 0.000 1.140 69 T CB 0.290 69.050 68.868 -0.179 0.000 0.885 69 T HN 0.696 nan 8.240 nan 0.000 0.464 70 A N 1.444 124.199 122.820 -0.109 0.000 2.574 70 A HA 0.705 5.025 4.320 0.001 0.000 0.297 70 A C -1.754 175.797 177.584 -0.055 0.000 1.062 70 A CA -0.942 51.054 52.037 -0.068 0.000 0.686 70 A CB 1.305 20.263 19.000 -0.070 0.000 1.285 70 A HN 0.310 nan 8.150 nan 0.000 0.403 71 Q N 1.507 121.287 119.800 -0.033 0.000 2.275 71 Q HA 0.604 4.945 4.340 0.001 0.000 0.258 71 Q C -1.997 173.895 176.000 -0.180 0.000 0.960 71 Q CA -0.775 54.991 55.803 -0.061 0.000 0.801 71 Q CB 2.294 31.071 28.738 0.066 0.000 1.302 71 Q HN 0.461 nan 8.270 nan 0.000 0.433 72 D N 2.412 122.627 120.400 -0.308 0.000 2.502 72 D HA 0.387 5.027 4.640 0.001 0.000 0.249 72 D C -1.077 174.967 176.300 -0.428 0.000 1.092 72 D CA -0.351 53.497 54.000 -0.254 0.000 0.839 72 D CB 1.386 42.125 40.800 -0.100 0.000 1.264 72 D HN 0.545 nan 8.370 nan 0.000 0.511 73 H N 0.593 119.751 119.070 0.147 0.000 2.600 73 H HA 0.477 5.034 4.556 0.001 0.000 0.357 73 H C -0.414 175.027 175.328 0.187 0.000 1.106 73 H CA -0.557 55.601 56.048 0.183 0.000 1.193 73 H CB 1.933 31.848 29.762 0.255 0.000 1.594 73 H HN 0.047 nan 8.280 nan 0.000 0.526 74 Q N 2.717 122.579 119.800 0.103 0.000 2.389 74 Q HA 0.355 4.696 4.340 0.001 0.000 0.277 74 Q C -2.832 172.973 176.000 -0.325 0.000 1.082 74 Q CA -2.277 53.385 55.803 -0.235 0.000 0.810 74 Q CB 3.417 32.042 28.738 -0.188 0.000 1.374 74 Q HN 0.424 nan 8.270 nan 0.000 0.422 75 P HA 0.114 nan 4.420 nan 0.000 0.284 75 P C -0.801 176.352 177.300 -0.245 0.000 1.258 75 P CA -0.202 62.663 63.100 -0.392 0.000 0.824 75 P CB 1.398 32.743 31.700 -0.591 0.000 1.038 76 T N -1.527 112.964 114.554 -0.104 0.000 2.938 76 T HA 0.502 4.852 4.350 0.001 0.000 0.285 76 T C -1.860 172.811 174.700 -0.048 0.000 1.028 76 T CA -1.981 60.077 62.100 -0.071 0.000 1.005 76 T CB 0.471 69.326 68.868 -0.022 0.000 1.157 76 T HN 0.121 nan 8.240 nan 0.000 0.550 77 P HA 0.107 nan 4.420 nan 0.000 0.223 77 P C 0.214 177.516 177.300 0.002 0.000 1.151 77 P CA 0.725 63.813 63.100 -0.020 0.000 0.787 77 P CB 0.024 31.711 31.700 -0.022 0.000 0.788 78 D N -0.888 119.520 120.400 0.012 0.000 2.587 78 D HA 0.121 4.762 4.640 0.001 0.000 0.233 78 D C -0.055 176.271 176.300 0.044 0.000 1.213 78 D CA -0.145 53.868 54.000 0.022 0.000 0.827 78 D CB -0.210 40.600 40.800 0.017 0.000 1.006 78 D HN -0.114 nan 8.370 nan 0.000 0.490 79 S N -0.671 115.070 115.700 0.069 0.000 3.672 79 S HA -0.169 4.301 4.470 0.001 0.000 0.319 79 S C 0.387 175.121 174.600 0.223 0.000 1.151 79 S CA 0.238 58.518 58.200 0.134 0.000 0.911 79 S CB -2.122 61.128 63.200 0.084 0.000 0.939 79 S HN 0.508 nan 8.310 nan 0.000 0.524 80 C N 0.583 119.995 119.300 0.186 0.000 2.505 80 C HA 0.826 5.287 4.460 0.001 0.000 0.358 80 C C 0.671 175.764 174.990 0.171 0.000 1.226 80 C CA -0.878 58.291 59.018 0.253 0.000 1.900 80 C CB 0.883 28.705 27.740 0.137 0.000 2.306 80 C HN 0.608 nan 8.230 nan 0.000 0.512 81 I N 1.405 122.055 120.570 0.133 0.000 2.474 81 I HA 0.471 4.642 4.170 0.001 0.000 0.294 81 I C -0.694 175.447 176.117 0.039 0.000 1.005 81 I CA -0.215 61.092 61.300 0.011 0.000 1.113 81 I CB 1.210 39.119 38.000 -0.151 0.000 1.289 81 I HN 0.434 nan 8.210 nan 0.000 0.436 82 I N 4.719 125.315 120.570 0.043 0.000 2.339 82 I HA 0.309 4.479 4.170 0.001 0.000 0.290 82 I C -0.335 175.857 176.117 0.124 0.000 0.994 82 I CA -0.038 61.300 61.300 0.063 0.000 1.191 82 I CB 1.411 39.424 38.000 0.023 0.000 1.343 82 I HN 0.444 nan 8.210 nan 0.000 0.458 83 S N 7.525 123.335 115.700 0.183 0.000 2.498 83 S HA 0.591 5.062 4.470 0.001 0.000 0.317 83 S C -0.543 174.164 174.600 0.178 0.000 1.090 83 S CA -0.607 57.737 58.200 0.240 0.000 1.089 83 S CB 1.429 64.906 63.200 0.462 0.000 0.997 83 S HN 0.549 nan 8.310 nan 0.000 0.470 84 M N 4.064 123.678 119.600 0.024 0.000 2.253 84 M HA 0.590 5.070 4.480 0.001 0.000 0.314 84 M C -1.643 174.667 176.300 0.016 0.000 1.019 84 M CA -0.499 54.815 55.300 0.023 0.000 0.932 84 M CB 1.261 33.848 32.600 -0.022 0.000 1.606 84 M HN 0.406 nan 8.290 nan 0.000 0.430 85 V N 4.824 124.784 119.914 0.075 0.000 2.680 85 V HA 0.648 4.769 4.120 0.001 0.000 0.309 85 V C -0.947 175.092 176.094 -0.092 0.000 1.052 85 V CA -0.696 61.637 62.300 0.056 0.000 0.908 85 V CB 2.391 34.379 31.823 0.274 0.000 1.001 85 V HN 0.634 nan 8.190 nan 0.000 0.431 86 V N 3.329 123.103 119.914 -0.234 0.000 2.540 86 V HA 0.984 5.105 4.120 0.001 0.000 0.302 86 V C 0.466 176.158 176.094 -0.670 0.000 1.035 86 V CA 0.387 62.418 62.300 -0.448 0.000 0.873 86 V CB 1.453 33.096 31.823 -0.299 0.000 0.992 86 V HN 1.084 nan 8.190 nan 0.000 0.428 87 G N 3.668 111.771 108.800 -1.162 0.000 2.753 87 G HA2 0.656 4.616 3.960 0.001 0.000 0.303 87 G HA3 0.656 4.616 3.960 0.001 0.000 0.303 87 G C -1.764 172.697 174.900 -0.731 0.000 1.242 87 G CA -0.427 44.063 45.100 -1.017 0.000 0.810 87 G HN 0.490 nan 8.290 nan 0.000 0.515 88 Q N -0.789 118.856 119.800 -0.258 0.000 2.309 88 Q HA 0.552 4.892 4.340 0.001 0.000 0.273 88 Q C -1.934 174.221 176.000 0.258 0.000 1.040 88 Q CA -0.710 55.112 55.803 0.032 0.000 0.834 88 Q CB 3.001 31.727 28.738 -0.020 0.000 1.345 88 Q HN 0.300 nan 8.270 nan 0.000 0.414 89 L N 2.201 123.580 121.223 0.261 0.000 2.362 89 L HA 0.545 4.886 4.340 0.001 0.000 0.271 89 L C -1.073 175.843 176.870 0.075 0.000 1.002 89 L CA -0.491 54.461 54.840 0.187 0.000 0.818 89 L CB 1.786 43.963 42.059 0.196 0.000 1.298 89 L HN 0.443 nan 8.230 nan 0.000 0.420 90 K N 2.957 123.376 120.400 0.031 0.000 2.559 90 K HA 0.814 5.135 4.320 0.001 0.000 0.249 90 K C -1.409 175.151 176.600 -0.068 0.000 0.958 90 K CA -0.203 56.080 56.287 -0.006 0.000 0.901 90 K CB 1.392 33.899 32.500 0.011 0.000 1.124 90 K HN 0.591 nan 8.250 nan 0.000 0.437 91 A N 4.201 126.942 122.820 -0.132 0.000 2.271 91 A HA 0.605 4.926 4.320 0.001 0.000 0.317 91 A C -0.156 177.382 177.584 -0.076 0.000 1.245 91 A CA -0.291 51.598 52.037 -0.247 0.000 0.857 91 A CB 0.272 18.898 19.000 -0.624 0.000 1.175 91 A HN 0.913 nan 8.150 nan 0.000 0.512 92 D N 0.863 121.247 120.400 -0.026 0.000 4.049 92 D HA -0.193 4.447 4.640 0.001 0.000 0.154 92 D C 0.427 176.738 176.300 0.019 0.000 0.764 92 D CA 2.145 56.160 54.000 0.025 0.000 1.058 92 D CB -0.225 40.619 40.800 0.073 0.000 0.472 92 D HN 0.674 nan 8.370 nan 0.000 0.449 93 E N 1.434 121.653 120.200 0.031 0.000 2.624 93 E HA 0.208 4.558 4.350 0.001 0.000 0.210 93 E C -0.594 176.024 176.600 0.031 0.000 0.997 93 E CA -0.006 56.410 56.400 0.027 0.000 0.999 93 E CB 0.097 29.814 29.700 0.028 0.000 1.040 93 E HN 0.395 nan 8.360 nan 0.000 0.469 94 D N 2.056 122.477 120.400 0.034 0.000 2.358 94 D HA 0.166 4.806 4.640 0.001 0.000 0.244 94 D C -2.239 174.078 176.300 0.028 0.000 1.163 94 D CA -1.254 52.770 54.000 0.040 0.000 0.945 94 D CB 0.435 41.268 40.800 0.054 0.000 1.152 94 D HN -0.087 nan 8.370 nan 0.000 0.451 95 P HA 0.077 nan 4.420 nan 0.000 0.270 95 P C -0.085 177.231 177.300 0.027 0.000 1.223 95 P CA -0.167 62.949 63.100 0.027 0.000 0.785 95 P CB 0.436 32.154 31.700 0.029 0.000 0.923 96 I N 1.694 122.277 120.570 0.022 0.000 2.683 96 I HA -0.006 4.164 4.170 0.001 0.000 0.286 96 I C 0.974 177.112 176.117 0.034 0.000 1.175 96 I CA 0.907 62.223 61.300 0.026 0.000 1.429 96 I CB -0.264 37.746 38.000 0.017 0.000 1.371 96 I HN 0.198 nan 8.210 nan 0.000 0.569 97 M N 4.576 124.210 119.600 0.057 0.000 2.383 97 M HA 0.416 4.896 4.480 0.001 0.000 0.325 97 M C 0.284 176.633 176.300 0.083 0.000 1.092 97 M CA -0.393 54.948 55.300 0.069 0.000 0.961 97 M CB 2.099 34.758 32.600 0.098 0.000 1.672 97 M HN 0.643 nan 8.290 nan 0.000 0.438 98 G N 2.249 111.057 108.800 0.014 0.000 2.503 98 G HA2 0.577 4.537 3.960 0.001 0.000 0.257 98 G HA3 0.577 4.537 3.960 0.001 0.000 0.257 98 G C -1.222 173.640 174.900 -0.064 0.000 1.214 98 G CA -0.225 44.822 45.100 -0.088 0.000 0.839 98 G HN 0.712 nan 8.290 nan 0.000 0.559 99 F N -0.861 118.885 119.950 -0.339 0.000 2.668 99 F HA 0.680 5.207 4.527 0.001 0.000 0.309 99 F C -1.339 174.092 175.800 -0.614 0.000 1.117 99 F CA -1.557 56.173 58.000 -0.450 0.000 0.951 99 F CB 1.311 40.131 39.000 -0.300 0.000 1.323 99 F HN 0.491 nan 8.300 nan 0.000 0.451 100 H N 0.871 119.835 119.070 -0.177 0.000 2.600 100 H HA 0.649 5.206 4.556 0.001 0.000 0.357 100 H C -1.232 174.056 175.328 -0.066 0.000 1.106 100 H CA -0.691 55.257 56.048 -0.166 0.000 1.193 100 H CB 2.095 31.739 29.762 -0.197 0.000 1.594 100 H HN 0.789 nan 8.280 nan 0.000 0.526 101 Q N 2.515 122.407 119.800 0.153 0.000 2.345 101 Q HA 0.501 4.841 4.340 0.001 0.000 0.275 101 Q C -1.673 174.242 176.000 -0.143 0.000 1.063 101 Q CA -0.947 54.881 55.803 0.043 0.000 0.819 101 Q CB 2.605 31.471 28.738 0.214 0.000 1.356 101 Q HN 0.620 nan 8.270 nan 0.000 0.418 102 M N 3.921 123.309 119.600 -0.353 0.000 2.326 102 M HA 0.542 5.022 4.480 0.001 0.000 0.292 102 M C -2.039 173.980 176.300 -0.470 0.000 1.081 102 M CA -0.496 54.632 55.300 -0.287 0.000 0.919 102 M CB 1.245 33.778 32.600 -0.110 0.000 1.634 102 M HN 0.689 nan 8.290 nan 0.000 0.451 103 F N 4.658 124.630 119.950 0.037 0.000 2.556 103 F HA 0.569 5.096 4.527 0.001 0.000 0.314 103 F C -0.869 174.903 175.800 -0.046 0.000 1.106 103 F CA -0.897 57.093 58.000 -0.016 0.000 0.911 103 F CB 1.656 40.603 39.000 -0.088 0.000 1.190 103 F HN 0.427 nan 8.300 nan 0.000 0.448 104 L N 4.999 126.303 121.223 0.134 0.000 2.294 104 L HA 0.636 4.976 4.340 0.001 0.000 0.283 104 L C -1.284 175.606 176.870 0.034 0.000 1.015 104 L CA -0.329 54.555 54.840 0.075 0.000 0.831 104 L CB 0.699 42.800 42.059 0.071 0.000 1.217 104 L HN 0.528 nan 8.230 nan 0.000 0.420 105 L N 4.811 126.044 121.223 0.016 0.000 2.325 105 L HA 0.637 4.977 4.340 0.001 0.000 0.278 105 L C -0.301 176.733 176.870 0.274 0.000 1.023 105 L CA -0.709 54.153 54.840 0.037 0.000 0.811 105 L CB 1.553 43.566 42.059 -0.076 0.000 1.249 105 L HN 0.559 nan 8.230 nan 0.000 0.431 106 K N 1.942 122.477 120.400 0.226 0.000 2.464 106 K HA 0.268 4.588 4.320 0.001 0.000 0.253 106 K C -1.000 175.469 176.600 -0.220 0.000 0.933 106 K CA -0.732 55.606 56.287 0.084 0.000 0.801 106 K CB 1.873 34.384 32.500 0.019 0.000 1.271 106 K HN 0.551 nan 8.250 nan 0.000 0.430 107 N N 4.861 123.139 118.700 -0.702 0.000 2.402 107 N HA 0.202 4.942 4.740 0.001 0.000 0.252 107 N C -1.210 174.020 175.510 -0.467 0.000 1.118 107 N CA 0.108 52.531 53.050 -1.045 0.000 0.945 107 N CB 0.209 37.843 38.487 -1.421 0.000 1.147 107 N HN 0.499 nan 8.380 nan 0.000 0.495 108 I N 2.581 122.966 120.570 -0.307 0.000 2.478 108 I HA 0.177 4.347 4.170 0.001 0.000 0.287 108 I C 0.049 176.090 176.117 -0.128 0.000 1.042 108 I CA -0.564 60.639 61.300 -0.161 0.000 1.067 108 I CB 1.128 39.077 38.000 -0.084 0.000 1.233 108 I HN 0.566 nan 8.210 nan 0.000 0.431 109 N N 4.485 123.122 118.700 -0.105 0.000 2.740 109 N HA -0.222 4.519 4.740 0.001 0.000 0.248 109 N C -0.205 175.257 175.510 -0.080 0.000 1.062 109 N CA 0.560 53.566 53.050 -0.072 0.000 0.704 109 N CB -0.657 37.806 38.487 -0.040 0.000 0.968 109 N HN 0.765 nan 8.380 nan 0.000 0.547 110 D N -2.977 117.350 120.400 -0.122 0.000 3.028 110 D HA -0.195 4.445 4.640 0.001 0.000 0.207 110 D C -0.077 176.150 176.300 -0.121 0.000 1.100 110 D CA 1.716 55.646 54.000 -0.117 0.000 0.995 110 D CB -1.117 39.653 40.800 -0.049 0.000 1.108 110 D HN 0.717 nan 8.370 nan 0.000 0.421 111 A N -0.794 121.938 122.820 -0.148 0.000 2.413 111 A HA 0.631 4.952 4.320 0.001 0.000 0.307 111 A C -1.012 176.477 177.584 -0.158 0.000 1.087 111 A CA -0.618 51.381 52.037 -0.064 0.000 0.750 111 A CB 0.938 19.958 19.000 0.034 0.000 1.296 111 A HN 0.093 nan 8.150 nan 0.000 0.423 112 W N 1.366 122.699 121.300 0.054 0.000 2.322 112 W HA 0.489 5.150 4.660 0.001 0.000 0.307 112 W C 0.088 176.631 176.519 0.040 0.000 1.220 112 W CA -0.007 57.357 57.345 0.032 0.000 1.210 112 W CB 1.589 31.069 29.460 0.034 0.000 1.223 112 W HN 0.636 nan 8.180 nan 0.000 0.511 113 V N 1.083 121.094 119.914 0.161 0.000 3.001 113 V HA 0.533 4.654 4.120 0.001 0.000 0.314 113 V C -0.537 175.553 176.094 -0.007 0.000 1.099 113 V CA -1.688 60.670 62.300 0.098 0.000 0.989 113 V CB 1.154 33.025 31.823 0.081 0.000 1.040 113 V HN 0.588 nan 8.190 nan 0.000 0.434 114 C N 3.271 122.546 119.300 -0.042 0.000 2.415 114 C HA 0.608 5.069 4.460 0.001 0.000 0.369 114 C C 1.881 176.973 174.990 0.170 0.000 1.279 114 C CA 0.739 59.728 59.018 -0.048 0.000 1.886 114 C CB 0.239 27.959 27.740 -0.033 0.000 2.468 114 C HN 1.231 nan 8.230 nan 0.000 0.553 115 T N 2.163 116.806 114.554 0.150 0.000 3.046 115 T HA 0.196 4.546 4.350 0.001 0.000 0.242 115 T C 0.476 175.294 174.700 0.197 0.000 1.018 115 T CA 0.346 62.546 62.100 0.168 0.000 1.131 115 T CB -0.059 68.872 68.868 0.105 0.000 0.904 115 T HN 0.718 nan 8.240 nan 0.000 0.459 116 N N 1.710 120.520 118.700 0.184 0.000 2.258 116 N HA 0.495 5.235 4.740 0.001 0.000 0.299 116 N C -2.151 173.477 175.510 0.196 0.000 1.047 116 N CA -0.331 52.817 53.050 0.164 0.000 0.814 116 N CB 2.392 40.940 38.487 0.102 0.000 1.413 116 N HN 0.286 nan 8.380 nan 0.000 0.478 117 D N 2.346 122.861 120.400 0.192 0.000 2.970 117 D HA 0.403 5.044 4.640 0.001 0.000 0.230 117 D C -1.283 175.085 176.300 0.112 0.000 1.276 117 D CA -0.190 53.901 54.000 0.151 0.000 0.910 117 D CB 1.340 42.370 40.800 0.384 0.000 1.590 117 D HN 0.352 nan 8.370 nan 0.000 0.551 118 M N 3.469 123.069 119.600 -0.000 0.000 2.259 118 M HA 0.440 4.921 4.480 0.001 0.000 0.304 118 M C -1.344 174.981 176.300 0.043 0.000 1.019 118 M CA -0.995 54.336 55.300 0.052 0.000 0.922 118 M CB 2.555 35.161 32.600 0.010 0.000 1.600 118 M HN 0.373 nan 8.290 nan 0.000 0.433 119 F N 3.432 123.327 119.950 -0.092 0.000 2.540 119 F HA 0.726 5.253 4.527 0.001 0.000 0.317 119 F C -1.125 174.523 175.800 -0.253 0.000 1.104 119 F CA -0.453 57.408 58.000 -0.231 0.000 0.913 119 F CB 1.254 39.965 39.000 -0.482 0.000 1.170 119 F HN 0.444 nan 8.300 nan 0.000 0.450 120 R N 6.228 126.200 120.500 -0.880 0.000 2.584 120 R HA 0.439 4.780 4.340 0.001 0.000 0.276 120 R C -1.633 174.223 176.300 -0.740 0.000 1.046 120 R CA -0.943 54.768 56.100 -0.647 0.000 0.906 120 R CB 2.375 32.522 30.300 -0.255 0.000 1.215 120 R HN 0.738 nan 8.270 nan 0.000 0.449 121 L N 1.925 122.864 121.223 -0.473 0.000 2.380 121 L HA 0.349 4.690 4.340 0.001 0.000 0.273 121 L C 0.769 177.595 176.870 -0.074 0.000 1.138 121 L CA -0.431 54.276 54.840 -0.222 0.000 0.832 121 L CB 1.149 43.184 42.059 -0.040 0.000 1.124 121 L HN 0.637 nan 8.230 nan 0.000 0.454 122 A N 5.268 128.060 122.820 -0.047 0.000 2.454 122 A HA 0.456 4.777 4.320 0.001 0.000 0.260 122 A C -0.001 177.588 177.584 0.008 0.000 1.106 122 A CA -0.305 51.738 52.037 0.010 0.000 0.780 122 A CB 0.016 18.989 19.000 -0.046 0.000 1.044 122 A HN 0.640 nan 8.150 nan 0.000 0.498 123 L N 0.000 121.232 121.223 0.015 0.000 2.949 123 L HA 0.000 4.341 4.340 0.001 0.000 0.249 123 L CA 0.000 54.849 54.840 0.015 0.000 0.813 123 L CB 0.000 42.068 42.059 0.015 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502