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 1uli_1_F DATA FIRST_RESID 11 DATA SEQUENCE FRTKPAPVDP SLQHEIEQFY YWEAKLLNDR RFQEWFDLLA EDIHYFMPIR DATA SEQUENCE TTRIMRETAQ EYSGAREYAH FDDNAQMMRG RLRKITSDVS WSENPASRTR DATA SEQUENCE HVISNVMIVD GEKPGEYHVS SVFIVYRNRL ERQLDIFAGE RKDILRRTGS DATA SEQUENCE EAGFELAKRT ILIDQSTILS NNLSFFF 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 11 F HA 0.000 nan 4.527 nan 0.000 0.279 11 F C 0.000 175.792 175.800 -0.014 0.000 0.967 11 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 11 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 12 R N 1.005 121.543 120.500 0.063 0.000 2.075 12 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 12 R C 0.702 177.029 176.300 0.045 0.000 1.126 12 R CA 1.934 58.062 56.100 0.046 0.000 0.963 12 R CB 0.129 30.434 30.300 0.009 0.000 0.858 12 R HN 0.324 nan 8.270 nan 0.000 0.435 13 T N -2.165 112.405 114.554 0.027 0.000 2.926 13 T HA 0.268 4.618 4.350 -0.000 0.000 0.289 13 T C -0.663 174.065 174.700 0.047 0.000 1.054 13 T CA -1.016 61.102 62.100 0.030 0.000 1.015 13 T CB 2.013 70.886 68.868 0.008 0.000 1.167 13 T HN 0.003 nan 8.240 nan 0.000 0.526 14 K N 1.755 122.186 120.400 0.051 0.000 2.416 14 K HA 0.210 4.530 4.320 -0.000 0.000 0.283 14 K C -2.191 174.441 176.600 0.054 0.000 1.037 14 K CA -1.233 55.096 56.287 0.070 0.000 0.995 14 K CB -0.291 32.242 32.500 0.056 0.000 0.938 14 K HN 0.349 nan 8.250 nan 0.000 0.475 15 P HA -0.054 nan 4.420 nan 0.000 0.264 15 P C -0.984 176.340 177.300 0.041 0.000 1.183 15 P CA -0.043 63.084 63.100 0.044 0.000 0.763 15 P CB 0.747 32.515 31.700 0.113 0.000 0.807 16 A N 5.649 128.481 122.820 0.020 0.000 2.547 16 A HA 0.256 4.576 4.320 -0.000 0.000 0.233 16 A C -1.772 175.833 177.584 0.036 0.000 1.067 16 A CA -0.677 51.375 52.037 0.024 0.000 0.763 16 A CB -1.408 17.601 19.000 0.016 0.000 1.007 16 A HN 0.443 nan 8.150 nan 0.000 0.506 17 P HA 0.318 nan 4.420 nan 0.000 0.268 17 P C -0.329 176.990 177.300 0.032 0.000 1.205 17 P CA -0.060 63.059 63.100 0.032 0.000 0.771 17 P CB 0.558 32.273 31.700 0.023 0.000 0.858 18 V N -1.080 118.852 119.914 0.031 0.000 3.103 18 V HA 0.515 4.635 4.120 -0.000 0.000 0.318 18 V C -0.113 175.984 176.094 0.005 0.000 1.114 18 V CA -1.191 61.126 62.300 0.028 0.000 1.020 18 V CB 1.616 33.459 31.823 0.035 0.000 1.085 18 V HN 0.340 nan 8.190 nan 0.000 0.446 19 D N 1.950 122.349 120.400 -0.001 0.000 2.455 19 D HA 0.292 4.932 4.640 -0.000 0.000 0.241 19 D C -1.659 174.603 176.300 -0.063 0.000 1.138 19 D CA -0.852 53.133 54.000 -0.025 0.000 0.877 19 D CB 1.601 42.392 40.800 -0.015 0.000 1.187 19 D HN 0.459 nan 8.370 nan 0.000 0.451 20 P HA -0.197 nan 4.420 nan 0.000 0.216 20 P C 1.134 178.263 177.300 -0.285 0.000 1.150 20 P CA 1.158 64.117 63.100 -0.236 0.000 0.843 20 P CB -0.012 31.532 31.700 -0.259 0.000 0.787 21 S N -1.072 114.539 115.700 -0.148 0.000 2.402 21 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 21 S C 1.867 176.453 174.600 -0.023 0.000 1.021 21 S CA 0.893 59.051 58.200 -0.070 0.000 0.974 21 S CB -1.502 61.679 63.200 -0.032 0.000 0.800 21 S HN 0.022 nan 8.310 nan 0.000 0.484 22 L N 1.627 122.825 121.223 -0.043 0.000 2.044 22 L HA 0.079 4.419 4.340 -0.000 0.000 0.205 22 L C 2.715 179.544 176.870 -0.069 0.000 1.075 22 L CA 2.043 56.843 54.840 -0.067 0.000 0.747 22 L CB -1.204 40.802 42.059 -0.088 0.000 0.903 22 L HN 0.350 nan 8.230 nan 0.000 0.435 23 Q N -0.847 118.934 119.800 -0.033 0.000 2.061 23 Q HA -0.257 4.082 4.340 -0.000 0.000 0.204 23 Q C 2.200 178.274 176.000 0.124 0.000 0.984 23 Q CA 2.299 58.121 55.803 0.032 0.000 0.846 23 Q CB -0.370 28.403 28.738 0.059 0.000 0.902 23 Q HN 0.718 nan 8.270 nan 0.000 0.421 24 H N -0.870 118.183 119.070 -0.029 0.000 2.389 24 H HA -0.082 4.474 4.556 -0.000 0.000 0.299 24 H C 1.948 177.248 175.328 -0.046 0.000 1.081 24 H CA 1.111 57.146 56.048 -0.022 0.000 1.345 24 H CB 0.198 29.965 29.762 0.009 0.000 1.393 24 H HN 0.592 nan 8.280 nan 0.000 0.520 25 E N 1.236 121.491 120.200 0.092 0.000 2.152 25 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 25 E C 1.930 178.535 176.600 0.008 0.000 0.983 25 E CA 0.787 57.230 56.400 0.072 0.000 0.818 25 E CB -0.069 29.698 29.700 0.112 0.000 0.758 25 E HN 0.475 nan 8.360 nan 0.000 0.467 26 I N 1.174 121.666 120.570 -0.130 0.000 2.333 26 I HA -0.170 4.000 4.170 -0.000 0.000 0.246 26 I C 2.304 178.272 176.117 -0.248 0.000 1.106 26 I CA 1.031 62.130 61.300 -0.335 0.000 1.411 26 I CB -0.214 37.528 38.000 -0.431 0.000 1.082 26 I HN 0.153 nan 8.210 nan 0.000 0.420 27 E N 0.529 120.610 120.200 -0.199 0.000 2.058 27 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 27 E C 2.205 178.339 176.600 -0.776 0.000 0.997 27 E CA 1.085 57.208 56.400 -0.460 0.000 0.801 27 E CB -0.077 29.357 29.700 -0.443 0.000 0.746 27 E HN 0.409 nan 8.360 nan 0.000 0.450 28 Q N -0.030 119.533 119.800 -0.396 0.000 2.135 28 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 28 Q C 1.994 178.017 176.000 0.038 0.000 0.981 28 Q CA 1.106 56.834 55.803 -0.125 0.000 0.856 28 Q CB -0.457 28.288 28.738 0.011 0.000 0.902 28 Q HN 0.330 nan 8.270 nan 0.000 0.425 29 F N 0.165 120.031 119.950 -0.140 0.000 2.069 29 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 29 F C 1.949 177.733 175.800 -0.027 0.000 1.113 29 F CA 1.567 59.506 58.000 -0.102 0.000 1.214 29 F CB -0.418 38.371 39.000 -0.351 0.000 0.978 29 F HN 0.056 nan 8.300 nan 0.000 0.474 30 Y N -1.677 118.687 120.300 0.106 0.000 2.242 30 Y HA -0.279 4.271 4.550 -0.000 0.000 0.291 30 Y C 2.262 178.259 175.900 0.162 0.000 1.137 30 Y CA 0.868 59.020 58.100 0.087 0.000 1.181 30 Y CB -0.494 38.049 38.460 0.138 0.000 0.989 30 Y HN 0.085 nan 8.280 nan 0.000 0.527 31 Y N -1.710 118.727 120.300 0.228 0.000 2.242 31 Y HA -0.299 4.251 4.550 -0.000 0.000 0.291 31 Y C 2.277 178.253 175.900 0.126 0.000 1.137 31 Y CA 0.210 58.402 58.100 0.154 0.000 1.181 31 Y CB -1.363 37.183 38.460 0.145 0.000 0.989 31 Y HN 0.362 nan 8.280 nan 0.000 0.527 32 W N 1.580 122.940 121.300 0.099 0.000 2.381 32 W HA -0.178 4.482 4.660 0.000 0.000 0.301 32 W C 2.094 178.567 176.519 -0.076 0.000 1.205 32 W CA 1.890 59.227 57.345 -0.013 0.000 1.285 32 W CB -0.154 29.271 29.460 -0.058 0.000 1.133 32 W HN 0.229 nan 8.180 nan 0.000 0.521 33 E N 0.642 120.760 120.200 -0.136 0.000 2.058 33 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 33 E C 2.270 178.758 176.600 -0.187 0.000 0.997 33 E CA 1.813 58.108 56.400 -0.175 0.000 0.801 33 E CB -0.359 29.285 29.700 -0.094 0.000 0.746 33 E HN 0.188 nan 8.360 nan 0.000 0.450 34 A N 1.571 124.328 122.820 -0.106 0.000 1.883 34 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 34 A C 2.124 179.539 177.584 -0.281 0.000 1.186 34 A CA 1.983 53.912 52.037 -0.181 0.000 0.624 34 A CB -0.581 18.429 19.000 0.018 0.000 0.822 34 A HN 0.274 nan 8.150 nan 0.000 0.444 35 K N -0.221 120.013 120.400 -0.277 0.000 2.063 35 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 35 K C 1.874 178.181 176.600 -0.490 0.000 1.048 35 K CA 1.617 57.686 56.287 -0.364 0.000 0.928 35 K CB -0.373 31.882 32.500 -0.409 0.000 0.713 35 K HN 0.474 nan 8.250 nan 0.000 0.442 36 L N 0.801 121.660 121.223 -0.607 0.000 2.046 36 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 36 L C 2.463 179.018 176.870 -0.526 0.000 1.077 36 L CA 1.140 55.655 54.840 -0.542 0.000 0.747 36 L CB -0.443 41.363 42.059 -0.421 0.000 0.896 36 L HN 0.249 nan 8.230 nan 0.000 0.432 37 L N -0.418 120.483 121.223 -0.538 0.000 2.027 37 L HA -0.177 4.163 4.340 -0.000 0.000 0.206 37 L C 2.295 178.866 176.870 -0.498 0.000 1.074 37 L CA 1.077 55.549 54.840 -0.614 0.000 0.745 37 L CB -0.613 40.971 42.059 -0.791 0.000 0.898 37 L HN 0.341 nan 8.230 nan 0.000 0.433 38 N N -0.222 118.240 118.700 -0.396 0.000 2.331 38 N HA -0.130 4.610 4.740 -0.000 0.000 0.180 38 N C 0.857 176.222 175.510 -0.242 0.000 1.019 38 N CA 1.023 53.925 53.050 -0.247 0.000 0.881 38 N CB -0.201 38.185 38.487 -0.168 0.000 0.972 38 N HN 0.305 nan 8.380 nan 0.000 0.435 39 D N 0.082 120.294 120.400 -0.313 0.000 2.363 39 D HA 0.151 4.791 4.640 -0.000 0.000 0.214 39 D C 0.049 176.141 176.300 -0.346 0.000 1.093 39 D CA -0.058 53.779 54.000 -0.271 0.000 0.837 39 D CB 0.273 40.923 40.800 -0.249 0.000 0.948 39 D HN 0.114 nan 8.370 nan 0.000 0.507 40 R N 0.052 120.204 120.500 -0.581 0.000 3.656 40 R HA -0.179 4.161 4.340 -0.000 0.000 0.297 40 R C -0.236 175.580 176.300 -0.807 0.000 1.166 40 R CA 0.307 55.836 56.100 -0.952 0.000 0.799 40 R CB -2.045 28.067 30.300 -0.314 0.000 1.285 40 R HN 0.152 nan 8.270 nan 0.000 0.477 41 R N 0.844 120.958 120.500 -0.643 0.000 4.138 41 R HA 0.090 4.430 4.340 -0.000 0.000 0.206 41 R C 0.459 176.648 176.300 -0.185 0.000 1.667 41 R CA -0.098 55.813 56.100 -0.314 0.000 1.481 41 R CB -0.077 30.072 30.300 -0.252 0.000 1.388 41 R HN 0.090 nan 8.270 nan 0.000 0.776 42 F N 0.578 120.595 119.950 0.112 0.000 2.259 42 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 42 F C 2.374 178.390 175.800 0.361 0.000 1.088 42 F CA 0.995 59.152 58.000 0.261 0.000 1.358 42 F CB -0.040 39.130 39.000 0.284 0.000 1.040 42 F HN 0.289 nan 8.300 nan 0.000 0.505 43 Q N 0.124 120.138 119.800 0.357 0.000 2.084 43 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 43 Q C 2.030 178.167 176.000 0.228 0.000 0.978 43 Q CA 1.818 57.770 55.803 0.247 0.000 0.844 43 Q CB -0.308 28.509 28.738 0.133 0.000 0.898 43 Q HN 0.499 nan 8.270 nan 0.000 0.426 44 E N -0.325 119.980 120.200 0.176 0.000 2.106 44 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 44 E C 1.492 178.173 176.600 0.135 0.000 0.984 44 E CA 0.850 57.331 56.400 0.135 0.000 0.806 44 E CB -0.135 29.624 29.700 0.100 0.000 0.750 44 E HN 0.393 nan 8.360 nan 0.000 0.458 45 W N 0.550 121.842 121.300 -0.013 0.000 2.354 45 W HA -0.177 4.483 4.660 -0.000 0.000 0.315 45 W C 1.586 178.027 176.519 -0.130 0.000 1.206 45 W CA 1.392 58.665 57.345 -0.120 0.000 1.290 45 W CB -0.508 28.835 29.460 -0.194 0.000 1.152 45 W HN -0.031 nan 8.180 nan 0.000 0.489 46 F N 0.755 120.681 119.950 -0.039 0.000 2.250 46 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 46 F C 2.098 177.744 175.800 -0.256 0.000 1.077 46 F CA 2.127 59.967 58.000 -0.267 0.000 1.348 46 F CB -0.929 38.030 39.000 -0.069 0.000 1.040 46 F HN -0.098 nan 8.300 nan 0.000 0.509 47 D N 0.072 120.485 120.400 0.022 0.000 2.310 47 D HA -0.113 4.527 4.640 -0.000 0.000 0.212 47 D C 2.000 178.267 176.300 -0.055 0.000 0.965 47 D CA 0.703 54.704 54.000 0.002 0.000 0.879 47 D CB -0.096 40.733 40.800 0.048 0.000 0.921 47 D HN 0.245 nan 8.370 nan 0.000 0.510 48 L N -0.180 120.945 121.223 -0.164 0.000 2.275 48 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 48 L C 0.691 177.478 176.870 -0.138 0.000 1.119 48 L CA 0.214 54.980 54.840 -0.123 0.000 0.790 48 L CB -0.415 41.514 42.059 -0.216 0.000 0.919 48 L HN 0.066 nan 8.230 nan 0.000 0.443 49 L N 0.613 121.675 121.223 -0.268 0.000 2.367 49 L HA 0.298 4.638 4.340 -0.000 0.000 0.275 49 L C 0.724 177.555 176.870 -0.065 0.000 1.129 49 L CA -0.529 54.192 54.840 -0.198 0.000 0.839 49 L CB 0.518 42.409 42.059 -0.280 0.000 1.133 49 L HN -0.002 nan 8.230 nan 0.000 0.453 50 A N 2.769 125.578 122.820 -0.019 0.000 2.366 50 A HA 0.126 4.446 4.320 -0.000 0.000 0.249 50 A C 1.101 178.693 177.584 0.013 0.000 1.084 50 A CA -0.251 51.789 52.037 0.006 0.000 0.794 50 A CB 0.265 19.276 19.000 0.019 0.000 1.034 50 A HN 0.918 nan 8.150 nan 0.000 0.491 51 E N 0.178 120.386 120.200 0.014 0.000 2.160 51 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 51 E C 0.386 177.003 176.600 0.029 0.000 0.991 51 E CA 1.364 57.775 56.400 0.019 0.000 0.810 51 E CB 0.022 29.729 29.700 0.012 0.000 0.742 51 E HN 0.819 nan 8.360 nan 0.000 0.466 52 D N 0.602 121.020 120.400 0.031 0.000 2.370 52 D HA -0.037 4.603 4.640 -0.000 0.000 0.230 52 D C 0.461 176.805 176.300 0.074 0.000 1.143 52 D CA -0.341 53.683 54.000 0.040 0.000 0.834 52 D CB -0.451 40.366 40.800 0.027 0.000 0.944 52 D HN 0.046 nan 8.370 nan 0.000 0.504 53 I N 1.694 122.314 120.570 0.083 0.000 2.826 53 I HA -0.048 4.122 4.170 -0.000 0.000 0.295 53 I C -0.345 175.904 176.117 0.219 0.000 1.213 53 I CA 0.385 61.762 61.300 0.129 0.000 1.436 53 I CB 0.053 38.106 38.000 0.089 0.000 1.348 53 I HN 0.149 nan 8.210 nan 0.000 0.570 54 H N 7.507 126.652 119.070 0.126 0.000 2.860 54 H HA 0.221 4.777 4.556 -0.000 0.000 0.312 54 H C -1.834 173.639 175.328 0.241 0.000 0.995 54 H CA -0.906 55.232 56.048 0.149 0.000 1.311 54 H CB 0.651 30.459 29.762 0.076 0.000 1.478 54 H HN 0.691 nan 8.280 nan 0.000 0.508 55 Y N 7.064 127.428 120.300 0.105 0.000 2.417 55 Y HA 0.267 4.817 4.550 -0.000 0.000 0.336 55 Y C -1.865 174.123 175.900 0.146 0.000 0.961 55 Y CA -0.802 57.355 58.100 0.095 0.000 1.215 55 Y CB 0.436 38.977 38.460 0.136 0.000 1.120 55 Y HN 0.544 nan 8.280 nan 0.000 0.499 56 F N 8.320 128.058 119.950 -0.353 0.000 2.547 56 F HA 0.569 5.096 4.527 -0.000 0.000 0.316 56 F C -1.373 174.307 175.800 -0.200 0.000 1.121 56 F CA -1.082 56.768 58.000 -0.250 0.000 0.911 56 F CB 1.329 40.043 39.000 -0.477 0.000 1.179 56 F HN 0.455 nan 8.300 nan 0.000 0.443 57 M N 10.093 129.443 119.600 -0.417 0.000 1.996 57 M HA 0.393 4.873 4.480 -0.000 0.000 0.268 57 M C -2.839 173.190 176.300 -0.450 0.000 0.888 57 M CA -1.941 53.117 55.300 -0.403 0.000 0.939 57 M CB 1.446 34.040 32.600 -0.010 0.000 1.736 57 M HN 0.227 nan 8.290 nan 0.000 0.407 58 P HA 0.172 nan 4.420 nan 0.000 0.272 58 P C -0.508 176.728 177.300 -0.106 0.000 1.223 58 P CA 0.046 62.889 63.100 -0.429 0.000 0.784 58 P CB 0.818 32.311 31.700 -0.345 0.000 0.923 59 I N 1.889 122.329 120.570 -0.217 0.000 2.588 59 I HA 0.125 4.295 4.170 -0.000 0.000 0.283 59 I C 1.440 177.555 176.117 -0.004 0.000 1.119 59 I CA 0.236 61.404 61.300 -0.220 0.000 1.419 59 I CB 0.141 37.971 38.000 -0.283 0.000 1.394 59 I HN 0.231 nan 8.210 nan 0.000 0.562 60 R N 4.340 124.852 120.500 0.020 0.000 2.445 60 R HA 0.545 4.885 4.340 -0.000 0.000 0.308 60 R C -0.780 175.451 176.300 -0.115 0.000 0.961 60 R CA -0.454 55.554 56.100 -0.154 0.000 0.862 60 R CB 1.534 31.718 30.300 -0.194 0.000 1.144 60 R HN 0.796 nan 8.270 nan 0.000 0.447 61 T N -0.485 113.972 114.554 -0.162 0.000 2.930 61 T HA 0.376 4.726 4.350 -0.000 0.000 0.290 61 T C -0.274 174.360 174.700 -0.110 0.000 1.052 61 T CA -0.764 61.279 62.100 -0.095 0.000 1.017 61 T CB 1.861 70.693 68.868 -0.061 0.000 1.137 61 T HN 0.355 nan 8.240 nan 0.000 0.511 62 T N 3.316 117.830 114.554 -0.068 0.000 2.728 62 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 62 T C -0.084 174.587 174.700 -0.047 0.000 0.940 62 T CA -0.758 61.307 62.100 -0.059 0.000 1.013 62 T CB 0.059 68.903 68.868 -0.039 0.000 0.912 62 T HN 0.375 nan 8.240 nan 0.000 0.484 63 R N 2.325 122.795 120.500 -0.050 0.000 2.803 63 R HA 0.532 4.872 4.340 -0.000 0.000 0.276 63 R C 0.469 176.753 176.300 -0.026 0.000 0.978 63 R CA -1.055 55.024 56.100 -0.035 0.000 0.939 63 R CB 1.705 31.983 30.300 -0.036 0.000 1.179 63 R HN 0.743 nan 8.270 nan 0.000 0.472 64 I N -1.143 119.417 120.570 -0.017 0.000 2.938 64 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 64 I C 1.665 177.776 176.117 -0.010 0.000 1.182 64 I CA -0.445 60.847 61.300 -0.012 0.000 1.388 64 I CB 0.475 38.470 38.000 -0.008 0.000 1.390 64 I HN 0.561 nan 8.210 nan 0.000 0.600 65 M N 2.248 121.844 119.600 -0.007 0.000 2.151 65 M HA -0.266 4.214 4.480 -0.000 0.000 0.256 65 M C 2.309 178.609 176.300 0.000 0.000 1.072 65 M CA 2.809 58.107 55.300 -0.003 0.000 1.090 65 M CB -0.378 32.221 32.600 -0.001 0.000 1.294 65 M HN 0.778 nan 8.290 nan 0.000 0.415 66 R N 0.095 120.595 120.500 0.001 0.000 2.328 66 R HA -0.097 4.243 4.340 -0.000 0.000 0.207 66 R C 0.388 176.692 176.300 0.006 0.000 1.056 66 R CA 1.337 57.439 56.100 0.005 0.000 1.016 66 R CB -0.424 29.878 30.300 0.004 0.000 0.872 66 R HN 0.499 nan 8.270 nan 0.000 0.471 67 E N 0.787 120.988 120.200 0.003 0.000 2.651 67 E HA 0.036 4.386 4.350 -0.000 0.000 0.208 67 E C 0.190 176.791 176.600 0.002 0.000 0.997 67 E CA 0.227 56.630 56.400 0.004 0.000 1.020 67 E CB 1.205 30.906 29.700 0.001 0.000 1.052 67 E HN 0.449 nan 8.360 nan 0.000 0.465 68 T N -1.838 112.717 114.554 0.002 0.000 3.113 68 T HA 0.017 4.367 4.350 -0.000 0.000 0.263 68 T C 1.907 176.620 174.700 0.023 0.000 1.143 68 T CA 0.638 62.738 62.100 -0.001 0.000 1.090 68 T CB 0.069 68.939 68.868 0.002 0.000 0.922 68 T HN 0.146 nan 8.240 nan 0.000 0.521 69 A N 1.275 124.115 122.820 0.033 0.000 2.014 69 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 69 A C 2.157 179.778 177.584 0.061 0.000 1.163 69 A CA 0.739 52.809 52.037 0.054 0.000 0.652 69 A CB -0.446 18.581 19.000 0.045 0.000 0.808 69 A HN 0.448 nan 8.150 nan 0.000 0.449 70 Q N -0.438 119.384 119.800 0.036 0.000 2.322 70 Q HA 0.096 4.436 4.340 -0.000 0.000 0.203 70 Q C 1.435 177.437 176.000 0.003 0.000 0.923 70 Q CA 0.496 56.318 55.803 0.032 0.000 0.949 70 Q CB 0.012 28.761 28.738 0.018 0.000 1.039 70 Q HN 0.827 nan 8.270 nan 0.000 0.496 71 E N -0.663 119.522 120.200 -0.026 0.000 2.118 71 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 71 E C -0.502 175.925 176.600 -0.290 0.000 0.992 71 E CA 0.784 57.079 56.400 -0.176 0.000 0.804 71 E CB 0.251 29.808 29.700 -0.238 0.000 0.741 71 E HN 0.338 nan 8.360 nan 0.000 0.458 72 Y N 0.323 120.633 120.300 0.017 0.000 2.409 72 Y HA 0.181 4.731 4.550 -0.000 0.000 0.339 72 Y C 0.203 176.127 175.900 0.040 0.000 1.033 72 Y CA -1.021 57.086 58.100 0.012 0.000 1.094 72 Y CB 1.778 40.242 38.460 0.008 0.000 1.210 72 Y HN -0.069 nan 8.280 nan 0.000 0.456 73 S N 1.162 116.979 115.700 0.194 0.000 2.560 73 S HA 0.430 4.900 4.470 -0.000 0.000 0.284 73 S C 0.403 175.160 174.600 0.262 0.000 1.327 73 S CA -0.312 57.992 58.200 0.173 0.000 1.055 73 S CB 0.705 63.980 63.200 0.124 0.000 0.868 73 S HN 0.896 nan 8.310 nan 0.000 0.506 74 G N 0.683 109.611 108.800 0.214 0.000 2.557 74 G HA2 0.583 4.543 3.960 -0.000 0.000 0.302 74 G HA3 0.583 4.543 3.960 -0.000 0.000 0.302 74 G C 1.053 176.058 174.900 0.176 0.000 1.311 74 G CA -0.634 44.587 45.100 0.202 0.000 1.030 74 G HN 1.128 nan 8.290 nan 0.000 0.509 75 A N -0.244 122.625 122.820 0.081 0.000 1.884 75 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 75 A C 2.022 179.613 177.584 0.013 0.000 1.197 75 A CA 1.380 53.409 52.037 -0.014 0.000 0.637 75 A CB -0.287 18.696 19.000 -0.028 0.000 0.827 75 A HN 0.496 nan 8.150 nan 0.000 0.450 76 R N 0.304 120.831 120.500 0.044 0.000 2.702 76 R HA 0.236 4.576 4.340 -0.000 0.000 0.314 76 R C -0.754 175.598 176.300 0.087 0.000 1.152 76 R CA 0.029 56.160 56.100 0.052 0.000 1.097 76 R CB 0.130 30.452 30.300 0.036 0.000 1.343 76 R HN 0.655 nan 8.270 nan 0.000 0.575 77 E N 0.232 120.506 120.200 0.123 0.000 2.263 77 E HA 0.167 4.517 4.350 -0.000 0.000 0.264 77 E C -1.084 175.644 176.600 0.213 0.000 0.923 77 E CA -1.115 55.379 56.400 0.155 0.000 0.802 77 E CB 1.492 31.277 29.700 0.142 0.000 1.228 77 E HN -0.069 nan 8.360 nan 0.000 0.417 78 Y N 1.265 121.596 120.300 0.052 0.000 2.788 78 Y HA 0.161 4.711 4.550 -0.000 0.000 0.341 78 Y C -0.174 175.737 175.900 0.020 0.000 1.258 78 Y CA 0.315 58.432 58.100 0.029 0.000 1.503 78 Y CB 0.378 38.833 38.460 -0.008 0.000 1.325 78 Y HN 0.560 nan 8.280 nan 0.000 0.614 79 A N 3.860 126.452 122.820 -0.379 0.000 2.594 79 A HA 0.418 4.738 4.320 -0.000 0.000 0.291 79 A C 0.139 177.398 177.584 -0.541 0.000 1.105 79 A CA -0.661 51.180 52.037 -0.326 0.000 0.694 79 A CB 0.739 19.771 19.000 0.053 0.000 1.291 79 A HN 0.865 nan 8.150 nan 0.000 0.410 80 H N -0.231 118.683 119.070 -0.260 0.000 2.357 80 H HA 0.113 4.669 4.556 -0.000 0.000 0.301 80 H C -0.464 174.540 175.328 -0.541 0.000 1.082 80 H CA 1.721 57.559 56.048 -0.350 0.000 1.342 80 H CB -0.013 29.637 29.762 -0.187 0.000 1.389 80 H HN 0.494 nan 8.280 nan 0.000 0.511 81 F N -0.305 119.687 119.950 0.069 0.000 2.588 81 F HA 0.315 4.842 4.527 0.000 0.000 0.310 81 F C -0.596 175.340 175.800 0.226 0.000 1.082 81 F CA -0.951 57.146 58.000 0.162 0.000 0.929 81 F CB 2.477 41.648 39.000 0.285 0.000 1.254 81 F HN -0.209 nan 8.300 nan 0.000 0.455 82 D N 1.877 122.556 120.400 0.466 0.000 2.668 82 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 82 D C -1.863 174.672 176.300 0.392 0.000 1.349 82 D CA -0.240 54.037 54.000 0.461 0.000 0.889 82 D CB 0.488 41.525 40.800 0.395 0.000 1.520 82 D HN 0.439 nan 8.370 nan 0.000 0.521 83 D N 0.810 121.477 120.400 0.446 0.000 2.457 83 D HA 0.426 5.066 4.640 -0.000 0.000 0.240 83 D C 0.273 176.774 176.300 0.336 0.000 1.041 83 D CA -0.607 53.614 54.000 0.368 0.000 0.861 83 D CB 1.233 42.274 40.800 0.401 0.000 1.394 83 D HN 0.307 nan 8.370 nan 0.000 0.473 84 N N -0.160 118.679 118.700 0.230 0.000 2.643 84 N HA 0.535 5.275 4.740 -0.000 0.000 0.305 84 N C 0.635 176.230 175.510 0.141 0.000 1.283 84 N CA -0.769 52.384 53.050 0.171 0.000 0.946 84 N CB 0.114 38.665 38.487 0.106 0.000 1.149 84 N HN 0.273 nan 8.380 nan 0.000 0.600 85 A N -0.981 121.899 122.820 0.100 0.000 1.933 85 A HA -0.193 4.126 4.320 -0.000 0.000 0.218 85 A C 2.015 179.644 177.584 0.074 0.000 1.175 85 A CA 1.468 53.553 52.037 0.080 0.000 0.628 85 A CB -1.018 18.014 19.000 0.053 0.000 0.814 85 A HN 0.785 nan 8.150 nan 0.000 0.444 86 Q N -1.016 118.823 119.800 0.064 0.000 2.079 86 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 86 Q C 2.113 178.151 176.000 0.064 0.000 0.974 86 Q CA 1.625 57.458 55.803 0.050 0.000 0.840 86 Q CB -0.149 28.614 28.738 0.042 0.000 0.898 86 Q HN 0.738 nan 8.270 nan 0.000 0.430 87 M N -0.497 119.161 119.600 0.097 0.000 2.086 87 M HA -0.187 4.293 4.480 -0.000 0.000 0.261 87 M C 2.159 178.549 176.300 0.150 0.000 1.067 87 M CA 1.201 56.576 55.300 0.124 0.000 1.116 87 M CB -0.122 32.575 32.600 0.162 0.000 1.348 87 M HN 0.232 nan 8.290 nan 0.000 0.407 88 M N -0.653 119.052 119.600 0.176 0.000 2.159 88 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 88 M C 2.131 178.518 176.300 0.145 0.000 1.063 88 M CA 1.663 57.120 55.300 0.261 0.000 1.110 88 M CB -1.221 31.525 32.600 0.243 0.000 1.374 88 M HN 0.217 nan 8.290 nan 0.000 0.411 89 R N 0.045 120.565 120.500 0.032 0.000 2.091 89 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 89 R C 2.316 178.523 176.300 -0.155 0.000 1.136 89 R CA 1.678 57.708 56.100 -0.116 0.000 0.959 89 R CB -0.635 29.634 30.300 -0.050 0.000 0.856 89 R HN 0.494 nan 8.270 nan 0.000 0.437 90 G N 0.026 108.795 108.800 -0.051 0.000 2.422 90 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 90 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 90 G C 1.269 176.141 174.900 -0.047 0.000 1.146 90 G CA 0.551 45.627 45.100 -0.040 0.000 0.769 90 G HN 0.302 nan 8.290 nan 0.000 0.547 91 R N -0.578 119.933 120.500 0.018 0.000 2.115 91 R HA 0.023 4.363 4.340 -0.000 0.000 0.230 91 R C 2.411 178.674 176.300 -0.062 0.000 1.111 91 R CA 0.955 57.123 56.100 0.113 0.000 0.976 91 R CB -0.444 30.115 30.300 0.432 0.000 0.870 91 R HN 0.386 nan 8.270 nan 0.000 0.445 92 L N 1.076 121.977 121.223 -0.536 0.000 2.056 92 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 92 L C 2.215 178.876 176.870 -0.348 0.000 1.078 92 L CA 1.719 56.061 54.840 -0.831 0.000 0.749 92 L CB -0.334 40.853 42.059 -1.454 0.000 0.901 92 L HN -0.078 nan 8.230 nan 0.000 0.433 93 R N -0.438 119.909 120.500 -0.255 0.000 2.120 93 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 93 R C 2.339 178.567 176.300 -0.119 0.000 1.123 93 R CA 1.696 57.705 56.100 -0.152 0.000 0.975 93 R CB -0.142 30.089 30.300 -0.114 0.000 0.866 93 R HN 0.515 nan 8.270 nan 0.000 0.446 94 K N 0.298 120.632 120.400 -0.110 0.000 2.044 94 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 94 K C 1.788 178.315 176.600 -0.123 0.000 1.049 94 K CA 1.298 57.523 56.287 -0.103 0.000 0.945 94 K CB -0.130 32.327 32.500 -0.072 0.000 0.724 94 K HN 0.163 nan 8.250 nan 0.000 0.440 95 I N 1.689 122.187 120.570 -0.120 0.000 3.291 95 I HA -0.092 4.078 4.170 -0.000 0.000 0.279 95 I C 0.555 176.617 176.117 -0.092 0.000 1.294 95 I CA 1.070 62.283 61.300 -0.145 0.000 1.428 95 I CB 0.144 37.998 38.000 -0.243 0.000 1.070 95 I HN 0.427 nan 8.210 nan 0.000 0.478 96 T N -3.107 111.404 114.554 -0.072 0.000 3.174 96 T HA 0.230 4.580 4.350 -0.000 0.000 0.269 96 T C 0.553 175.226 174.700 -0.046 0.000 1.017 96 T CA -0.129 61.960 62.100 -0.019 0.000 0.899 96 T CB -0.287 68.583 68.868 0.003 0.000 1.077 96 T HN 0.252 nan 8.240 nan 0.000 0.552 97 S N 1.343 116.991 115.700 -0.087 0.000 2.713 97 S HA 0.450 4.919 4.470 -0.000 0.000 0.283 97 S C 0.202 174.722 174.600 -0.134 0.000 1.161 97 S CA -0.441 57.693 58.200 -0.109 0.000 0.999 97 S CB 1.323 64.435 63.200 -0.147 0.000 1.039 97 S HN 0.280 nan 8.310 nan 0.000 0.548 98 D N -0.528 119.787 120.400 -0.143 0.000 2.368 98 D HA 0.079 4.719 4.640 -0.000 0.000 0.218 98 D C 1.104 177.208 176.300 -0.327 0.000 1.112 98 D CA -0.053 53.859 54.000 -0.146 0.000 0.834 98 D CB -0.249 40.519 40.800 -0.052 0.000 0.953 98 D HN 0.445 nan 8.370 nan 0.000 0.505 99 V N -3.216 116.384 119.914 -0.523 0.000 3.319 99 V HA 0.305 4.425 4.120 -0.000 0.000 0.317 99 V C 0.656 175.880 176.094 -1.450 0.000 1.411 99 V CA -0.543 61.088 62.300 -1.117 0.000 1.112 99 V CB -0.039 31.450 31.823 -0.557 0.000 1.031 99 V HN 0.120 nan 8.190 nan 0.000 0.448 100 S N 0.674 115.878 115.700 -0.826 0.000 2.642 100 S HA 0.281 4.751 4.470 -0.000 0.000 0.309 100 S C 0.554 174.926 174.600 -0.380 0.000 1.125 100 S CA -0.578 57.288 58.200 -0.557 0.000 1.055 100 S CB -0.255 62.777 63.200 -0.279 0.000 1.157 100 S HN 0.638 nan 8.310 nan 0.000 0.513 101 W N 2.720 124.021 121.300 0.003 0.000 2.418 101 W HA -0.078 4.582 4.660 0.000 0.000 0.292 101 W C 2.634 179.157 176.519 0.007 0.000 1.213 101 W CA 0.571 57.920 57.345 0.006 0.000 1.283 101 W CB -0.549 28.914 29.460 0.006 0.000 1.119 101 W HN 0.785 nan 8.180 nan 0.000 0.542 102 S N -0.043 115.762 115.700 0.174 0.000 2.419 102 S HA -0.156 4.314 4.470 -0.000 0.000 0.235 102 S C 1.060 175.701 174.600 0.070 0.000 1.019 102 S CA 1.207 59.469 58.200 0.104 0.000 0.982 102 S CB -0.232 63.003 63.200 0.057 0.000 0.789 102 S HN 0.193 nan 8.310 nan 0.000 0.490 103 E N 1.220 121.444 120.200 0.039 0.000 3.157 103 E HA 0.332 4.682 4.350 -0.000 0.000 0.203 103 E C -0.825 175.803 176.600 0.046 0.000 0.982 103 E CA -0.109 56.312 56.400 0.034 0.000 1.217 103 E CB 0.299 29.990 29.700 -0.014 0.000 1.123 103 E HN 0.495 nan 8.360 nan 0.000 0.457 104 N N 1.693 120.442 118.700 0.082 0.000 2.932 104 N HA 0.119 4.859 4.740 -0.000 0.000 0.242 104 N C -2.946 172.680 175.510 0.194 0.000 1.351 104 N CA -1.013 52.100 53.050 0.105 0.000 0.785 104 N CB 1.255 39.768 38.487 0.043 0.000 1.501 104 N HN -0.177 nan 8.380 nan 0.000 0.584 105 P HA 0.306 nan 4.420 nan 0.000 0.274 105 P C -0.507 176.843 177.300 0.084 0.000 1.231 105 P CA -0.440 62.718 63.100 0.097 0.000 0.790 105 P CB 0.946 32.692 31.700 0.078 0.000 0.951 106 A N 2.541 125.405 122.820 0.074 0.000 2.371 106 A HA 0.434 4.754 4.320 -0.000 0.000 0.257 106 A C 0.828 178.449 177.584 0.061 0.000 1.089 106 A CA -0.270 51.814 52.037 0.078 0.000 0.794 106 A CB -0.341 18.713 19.000 0.091 0.000 1.029 106 A HN 0.648 nan 8.150 nan 0.000 0.488 107 S N 1.788 117.524 115.700 0.060 0.000 2.614 107 S HA 0.523 4.993 4.470 -0.000 0.000 0.265 107 S C -0.065 174.545 174.600 0.016 0.000 1.303 107 S CA -0.479 57.741 58.200 0.032 0.000 1.000 107 S CB 0.500 63.714 63.200 0.023 0.000 0.935 107 S HN 0.638 nan 8.310 nan 0.000 0.551 108 R N 0.883 121.381 120.500 -0.003 0.000 2.295 108 R HA 0.571 4.911 4.340 -0.000 0.000 0.324 108 R C -0.299 175.985 176.300 -0.027 0.000 0.968 108 R CA -0.402 55.694 56.100 -0.006 0.000 0.837 108 R CB 1.718 32.030 30.300 0.019 0.000 1.133 108 R HN 0.881 nan 8.270 nan 0.000 0.450 109 T N -0.445 114.078 114.554 -0.051 0.000 2.908 109 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 109 T C -0.532 174.169 174.700 0.002 0.000 1.034 109 T CA -1.109 60.943 62.100 -0.081 0.000 1.010 109 T CB 2.096 70.858 68.868 -0.177 0.000 1.068 109 T HN 0.342 nan 8.240 nan 0.000 0.481 110 R N 0.453 120.978 120.500 0.041 0.000 2.538 110 R HA 0.500 4.840 4.340 -0.000 0.000 0.292 110 R C -1.950 174.397 176.300 0.079 0.000 1.008 110 R CA -0.602 55.532 56.100 0.056 0.000 0.896 110 R CB 0.672 30.959 30.300 -0.021 0.000 1.187 110 R HN 0.860 nan 8.270 nan 0.000 0.440 111 H N 2.346 121.378 119.070 -0.063 0.000 2.623 111 H HA 0.381 4.937 4.556 -0.000 0.000 0.299 111 H C -0.660 174.683 175.328 0.026 0.000 1.052 111 H CA -0.419 55.618 56.048 -0.018 0.000 1.231 111 H CB 1.254 30.981 29.762 -0.059 0.000 1.389 111 H HN 0.164 nan 8.280 nan 0.000 0.469 112 V N 5.824 125.816 119.914 0.129 0.000 2.348 112 V HA 0.188 4.308 4.120 -0.000 0.000 0.270 112 V C -0.045 176.138 176.094 0.148 0.000 1.037 112 V CA -0.547 61.810 62.300 0.095 0.000 0.872 112 V CB 0.526 32.379 31.823 0.050 0.000 1.002 112 V HN 0.595 nan 8.190 nan 0.000 0.464 113 I N 4.005 124.670 120.570 0.158 0.000 2.412 113 I HA 0.668 4.838 4.170 -0.000 0.000 0.296 113 I C 0.280 176.508 176.117 0.184 0.000 0.987 113 I CA 0.317 61.735 61.300 0.196 0.000 1.180 113 I CB 1.519 39.677 38.000 0.263 0.000 1.340 113 I HN 0.679 nan 8.210 nan 0.000 0.455 114 S N 3.803 119.582 115.700 0.133 0.000 2.790 114 S HA 0.473 4.943 4.470 -0.000 0.000 0.292 114 S C -0.680 173.963 174.600 0.071 0.000 1.197 114 S CA -0.489 57.781 58.200 0.117 0.000 0.851 114 S CB 0.896 64.143 63.200 0.078 0.000 1.217 114 S HN 0.686 nan 8.310 nan 0.000 0.526 115 N N -0.074 118.665 118.700 0.065 0.000 2.735 115 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 115 N C -0.606 174.924 175.510 0.033 0.000 1.083 115 N CA 0.863 53.934 53.050 0.035 0.000 0.703 115 N CB -1.891 36.593 38.487 -0.005 0.000 1.005 115 N HN 0.359 nan 8.380 nan 0.000 0.550 116 V N 0.861 120.820 119.914 0.077 0.000 2.485 116 V HA 0.121 4.241 4.120 -0.000 0.000 0.287 116 V C 0.892 177.051 176.094 0.107 0.000 1.022 116 V CA 0.647 63.005 62.300 0.097 0.000 1.067 116 V CB 0.422 32.337 31.823 0.154 0.000 0.967 116 V HN 0.209 nan 8.190 nan 0.000 0.479 117 M N 6.703 126.374 119.600 0.119 0.000 2.326 117 M HA 0.603 5.083 4.480 -0.000 0.000 0.306 117 M C -1.086 175.429 176.300 0.359 0.000 1.054 117 M CA -0.332 55.096 55.300 0.214 0.000 0.922 117 M CB 2.364 35.099 32.600 0.225 0.000 1.632 117 M HN 0.390 nan 8.290 nan 0.000 0.436 118 I N 2.741 123.487 120.570 0.293 0.000 2.509 118 I HA 0.659 4.829 4.170 -0.000 0.000 0.293 118 I C -0.873 175.355 176.117 0.185 0.000 1.020 118 I CA -0.923 60.528 61.300 0.252 0.000 1.088 118 I CB 2.279 40.343 38.000 0.106 0.000 1.267 118 I HN 0.330 nan 8.210 nan 0.000 0.430 119 V N 3.911 123.914 119.914 0.147 0.000 2.789 119 V HA 0.319 4.439 4.120 -0.000 0.000 0.311 119 V C -0.688 175.487 176.094 0.135 0.000 1.073 119 V CA -0.912 61.406 62.300 0.031 0.000 0.921 119 V CB 2.241 33.906 31.823 -0.263 0.000 1.009 119 V HN 0.589 nan 8.190 nan 0.000 0.426 120 D N 2.827 123.283 120.400 0.093 0.000 2.455 120 D HA 0.281 4.921 4.640 -0.000 0.000 0.241 120 D C 0.536 176.821 176.300 -0.024 0.000 1.138 120 D CA 0.658 54.657 54.000 -0.001 0.000 0.877 120 D CB 1.589 42.371 40.800 -0.030 0.000 1.187 120 D HN 0.753 nan 8.370 nan 0.000 0.451 121 G N 1.434 110.126 108.800 -0.180 0.000 2.621 121 G HA2 0.083 4.043 3.960 -0.000 0.000 0.271 121 G HA3 0.083 4.043 3.960 -0.000 0.000 0.271 121 G C 0.801 175.644 174.900 -0.096 0.000 1.236 121 G CA -0.284 44.708 45.100 -0.181 0.000 0.958 121 G HN 0.363 nan 8.290 nan 0.000 0.512 122 E N -0.605 119.569 120.200 -0.044 0.000 2.107 122 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 122 E C 0.710 177.271 176.600 -0.066 0.000 0.982 122 E CA 0.891 57.273 56.400 -0.030 0.000 0.809 122 E CB 0.120 29.824 29.700 0.006 0.000 0.756 122 E HN 0.337 nan 8.360 nan 0.000 0.459 123 K N 1.114 121.457 120.400 -0.095 0.000 2.130 123 K HA 0.303 4.623 4.320 -0.000 0.000 0.268 123 K C -2.571 173.941 176.600 -0.147 0.000 0.983 123 K CA -2.138 54.090 56.287 -0.099 0.000 0.893 123 K CB 1.107 33.557 32.500 -0.084 0.000 1.066 123 K HN -0.163 nan 8.250 nan 0.000 0.450 124 P HA -0.009 nan 4.420 nan 0.000 0.268 124 P C 0.575 177.781 177.300 -0.156 0.000 1.204 124 P CA 0.596 63.610 63.100 -0.144 0.000 0.768 124 P CB 0.582 32.229 31.700 -0.088 0.000 0.842 125 G N 1.369 110.042 108.800 -0.213 0.000 2.195 125 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 125 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 125 G C -0.092 174.688 174.900 -0.200 0.000 0.984 125 G CA -0.278 44.733 45.100 -0.148 0.000 0.633 125 G HN 0.570 nan 8.290 nan 0.000 0.525 126 E N -0.576 119.393 120.200 -0.385 0.000 2.195 126 E HA 0.659 5.009 4.350 -0.000 0.000 0.271 126 E C -1.223 175.007 176.600 -0.615 0.000 0.923 126 E CA -0.764 55.435 56.400 -0.334 0.000 0.790 126 E CB 1.409 30.964 29.700 -0.242 0.000 1.155 126 E HN 0.308 nan 8.360 nan 0.000 0.402 127 Y N 0.399 120.618 120.300 -0.136 0.000 2.442 127 Y HA 0.230 4.780 4.550 -0.000 0.000 0.344 127 Y C -0.012 175.789 175.900 -0.165 0.000 0.976 127 Y CA -1.004 57.019 58.100 -0.129 0.000 1.040 127 Y CB 1.450 39.854 38.460 -0.093 0.000 1.228 127 Y HN 0.458 nan 8.280 nan 0.000 0.451 128 H N 2.688 121.852 119.070 0.157 0.000 2.620 128 H HA 0.516 5.072 4.556 -0.000 0.000 0.313 128 H C -0.831 174.703 175.328 0.344 0.000 1.075 128 H CA -0.184 55.977 56.048 0.188 0.000 1.397 128 H CB 1.327 31.124 29.762 0.058 0.000 1.446 128 H HN 0.365 nan 8.280 nan 0.000 0.493 129 V N 2.519 122.732 119.914 0.499 0.000 2.638 129 V HA 0.215 4.335 4.120 -0.000 0.000 0.306 129 V C 0.156 176.389 176.094 0.231 0.000 1.052 129 V CA -0.823 61.736 62.300 0.430 0.000 0.885 129 V CB 1.987 33.999 31.823 0.315 0.000 0.999 129 V HN 0.724 nan 8.190 nan 0.000 0.424 130 S N 3.248 118.903 115.700 -0.076 0.000 2.454 130 S HA 0.876 5.346 4.470 -0.000 0.000 0.306 130 S C -0.329 174.162 174.600 -0.182 0.000 1.100 130 S CA 0.007 57.975 58.200 -0.386 0.000 1.087 130 S CB 1.339 63.907 63.200 -1.055 0.000 1.019 130 S HN 1.293 nan 8.310 nan 0.000 0.480 131 S N 2.730 118.340 115.700 -0.149 0.000 2.607 131 S HA 0.812 5.282 4.470 -0.000 0.000 0.273 131 S C -0.495 174.060 174.600 -0.075 0.000 1.148 131 S CA -0.446 57.688 58.200 -0.110 0.000 0.833 131 S CB 0.925 64.007 63.200 -0.197 0.000 1.130 131 S HN 1.544 nan 8.310 nan 0.000 0.470 132 V N -0.820 119.069 119.914 -0.042 0.000 3.103 132 V HA 1.022 5.142 4.120 -0.000 0.000 0.318 132 V C -0.800 175.335 176.094 0.069 0.000 1.114 132 V CA -1.169 61.089 62.300 -0.070 0.000 1.020 132 V CB 0.983 32.734 31.823 -0.119 0.000 1.085 132 V HN 1.351 nan 8.190 nan 0.000 0.446 133 F N -0.187 119.766 119.950 0.005 0.000 2.631 133 F HA 0.857 5.384 4.527 -0.000 0.000 0.308 133 F C -1.213 174.617 175.800 0.051 0.000 1.097 133 F CA -1.299 56.721 58.000 0.033 0.000 0.952 133 F CB 1.485 40.519 39.000 0.057 0.000 1.307 133 F HN 0.452 nan 8.300 nan 0.000 0.450 134 I N 2.933 123.674 120.570 0.285 0.000 2.378 134 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 134 I C -0.904 175.398 176.117 0.308 0.000 0.992 134 I CA -1.101 60.368 61.300 0.282 0.000 1.154 134 I CB 1.958 40.049 38.000 0.151 0.000 1.315 134 I HN 0.500 nan 8.210 nan 0.000 0.448 135 V N 6.892 127.029 119.914 0.371 0.000 2.370 135 V HA 0.262 4.382 4.120 -0.000 0.000 0.283 135 V C -0.975 175.226 176.094 0.178 0.000 1.023 135 V CA -0.688 61.639 62.300 0.046 0.000 0.857 135 V CB 1.351 33.028 31.823 -0.243 0.000 0.985 135 V HN 0.471 nan 8.190 nan 0.000 0.443 136 Y N 5.900 126.151 120.300 -0.081 0.000 2.328 136 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 136 Y C 0.068 175.887 175.900 -0.135 0.000 0.966 136 Y CA -0.544 57.520 58.100 -0.060 0.000 1.136 136 Y CB 0.824 39.253 38.460 -0.051 0.000 1.170 136 Y HN 0.529 nan 8.280 nan 0.000 0.470 137 R N 6.584 126.955 120.500 -0.215 0.000 2.451 137 R HA 0.312 4.652 4.340 -0.000 0.000 0.307 137 R C -1.855 174.320 176.300 -0.209 0.000 0.965 137 R CA -0.335 55.639 56.100 -0.209 0.000 0.865 137 R CB 1.160 31.317 30.300 -0.239 0.000 1.174 137 R HN 0.897 nan 8.270 nan 0.000 0.455 138 N N 4.432 123.065 118.700 -0.112 0.000 2.296 138 N HA 0.413 5.153 4.740 -0.000 0.000 0.294 138 N C -1.243 174.251 175.510 -0.028 0.000 1.033 138 N CA -0.415 52.585 53.050 -0.083 0.000 0.839 138 N CB 1.899 40.384 38.487 -0.003 0.000 1.395 138 N HN 0.765 nan 8.380 nan 0.000 0.479 139 R N 2.684 123.172 120.500 -0.020 0.000 2.817 139 R HA 0.549 4.889 4.340 -0.000 0.000 0.268 139 R C 0.449 176.754 176.300 0.008 0.000 1.027 139 R CA -0.676 55.427 56.100 0.005 0.000 0.928 139 R CB 0.972 31.284 30.300 0.020 0.000 1.228 139 R HN 0.424 nan 8.270 nan 0.000 0.469 140 L N -1.314 119.920 121.223 0.019 0.000 6.519 140 L HA -0.426 3.914 4.340 -0.000 0.000 0.053 140 L C 1.534 178.411 176.870 0.011 0.000 1.992 140 L CA 1.721 56.572 54.840 0.017 0.000 1.661 140 L CB -1.122 40.947 42.059 0.016 0.000 2.744 140 L HN 0.864 nan 8.230 nan 0.000 1.041 141 E N -0.258 119.945 120.200 0.006 0.000 2.042 141 E HA -0.011 4.339 4.350 -0.000 0.000 0.189 141 E C 1.355 177.955 176.600 0.000 0.000 0.974 141 E CA 1.487 57.889 56.400 0.004 0.000 0.806 141 E CB 0.119 29.820 29.700 0.001 0.000 0.769 141 E HN 0.396 nan 8.360 nan 0.000 0.451 142 R N -0.061 120.435 120.500 -0.006 0.000 2.527 142 R HA 0.155 4.495 4.340 -0.000 0.000 0.402 142 R C -0.175 176.108 176.300 -0.029 0.000 0.933 142 R CA -0.132 55.959 56.100 -0.014 0.000 1.171 142 R CB 0.820 31.113 30.300 -0.012 0.000 1.612 142 R HN 0.019 nan 8.270 nan 0.000 0.546 143 Q N 1.731 121.513 119.800 -0.030 0.000 2.313 143 Q HA 0.218 4.558 4.340 -0.000 0.000 0.266 143 Q C -1.259 174.688 176.000 -0.088 0.000 0.989 143 Q CA 0.164 55.940 55.803 -0.045 0.000 0.890 143 Q CB 0.757 29.481 28.738 -0.023 0.000 1.200 143 Q HN -0.008 nan 8.270 nan 0.000 0.396 144 L N 5.227 126.373 121.223 -0.128 0.000 2.441 144 L HA 0.445 4.785 4.340 -0.000 0.000 0.270 144 L C -1.893 174.829 176.870 -0.247 0.000 0.973 144 L CA -0.272 54.426 54.840 -0.236 0.000 0.842 144 L CB 1.960 43.865 42.059 -0.257 0.000 1.239 144 L HN 0.596 nan 8.230 nan 0.000 0.406 145 D N 6.680 126.912 120.400 -0.280 0.000 2.391 145 D HA 0.505 5.145 4.640 -0.000 0.000 0.245 145 D C -0.463 175.569 176.300 -0.448 0.000 1.069 145 D CA 0.041 53.831 54.000 -0.350 0.000 0.831 145 D CB 2.517 43.196 40.800 -0.202 0.000 1.204 145 D HN 0.403 nan 8.370 nan 0.000 0.503 146 I N 2.123 122.392 120.570 -0.503 0.000 2.418 146 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 146 I C -0.690 175.218 176.117 -0.348 0.000 1.008 146 I CA -0.728 60.392 61.300 -0.300 0.000 1.104 146 I CB 0.871 38.776 38.000 -0.158 0.000 1.264 146 I HN 0.086 nan 8.210 nan 0.000 0.438 147 F N 4.352 124.383 119.950 0.135 0.000 2.507 147 F HA 0.843 5.370 4.527 -0.000 0.000 0.327 147 F C 0.428 176.366 175.800 0.229 0.000 1.068 147 F CA -0.619 57.528 58.000 0.245 0.000 0.965 147 F CB 1.879 41.191 39.000 0.519 0.000 1.192 147 F HN 0.427 nan 8.300 nan 0.000 0.476 148 A N 0.672 123.654 122.820 0.271 0.000 2.527 148 A HA 0.986 5.306 4.320 -0.000 0.000 0.293 148 A C -0.491 176.782 177.584 -0.518 0.000 1.117 148 A CA -0.157 51.798 52.037 -0.137 0.000 0.723 148 A CB 1.742 20.663 19.000 -0.132 0.000 1.313 148 A HN 1.252 nan 8.150 nan 0.000 0.411 149 G N -0.661 107.358 108.800 -1.303 0.000 2.341 149 G HA2 0.484 4.444 3.960 -0.000 0.000 0.299 149 G HA3 0.484 4.444 3.960 -0.000 0.000 0.299 149 G C -1.661 172.719 174.900 -0.867 0.000 1.274 149 G CA -0.153 44.380 45.100 -0.945 0.000 0.853 149 G HN 0.863 nan 8.290 nan 0.000 0.493 150 E N -0.249 119.747 120.200 -0.340 0.000 2.195 150 E HA 0.631 4.981 4.350 -0.000 0.000 0.271 150 E C -0.573 176.065 176.600 0.063 0.000 0.923 150 E CA -0.750 55.564 56.400 -0.143 0.000 0.790 150 E CB 1.415 31.027 29.700 -0.147 0.000 1.155 150 E HN 0.401 nan 8.360 nan 0.000 0.402 151 R N 3.188 123.746 120.500 0.097 0.000 2.343 151 R HA 0.338 4.678 4.340 -0.000 0.000 0.320 151 R C -0.715 175.578 176.300 -0.012 0.000 0.956 151 R CA -0.620 55.517 56.100 0.061 0.000 0.836 151 R CB 1.556 31.907 30.300 0.086 0.000 1.151 151 R HN 0.282 nan 8.270 nan 0.000 0.450 152 K N 2.714 123.110 120.400 -0.006 0.000 2.334 152 K HA 0.255 4.575 4.320 -0.000 0.000 0.265 152 K C -1.005 175.667 176.600 0.121 0.000 1.039 152 K CA -0.626 55.685 56.287 0.040 0.000 0.920 152 K CB 1.212 33.726 32.500 0.025 0.000 1.160 152 K HN 0.383 nan 8.250 nan 0.000 0.451 153 D N 2.109 122.621 120.400 0.188 0.000 2.299 153 D HA 0.425 5.064 4.640 -0.000 0.000 0.243 153 D C -0.211 176.211 176.300 0.204 0.000 0.982 153 D CA -0.463 53.658 54.000 0.202 0.000 0.924 153 D CB 1.797 42.752 40.800 0.259 0.000 1.238 153 D HN 0.296 nan 8.370 nan 0.000 0.484 154 I N 1.725 122.372 120.570 0.130 0.000 2.355 154 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 154 I C -0.348 175.769 176.117 -0.001 0.000 0.999 154 I CA -0.555 60.761 61.300 0.027 0.000 1.163 154 I CB 1.010 39.004 38.000 -0.010 0.000 1.316 154 I HN 0.036 nan 8.210 nan 0.000 0.454 155 L N 6.398 127.589 121.223 -0.052 0.000 2.322 155 L HA 0.598 4.938 4.340 -0.000 0.000 0.279 155 L C -0.050 176.851 176.870 0.053 0.000 1.036 155 L CA -0.692 54.074 54.840 -0.123 0.000 0.807 155 L CB 1.647 43.406 42.059 -0.500 0.000 1.226 155 L HN 0.557 nan 8.230 nan 0.000 0.433 156 R N 1.831 122.399 120.500 0.114 0.000 2.513 156 R HA 0.399 4.739 4.340 -0.000 0.000 0.301 156 R C -0.550 175.847 176.300 0.161 0.000 0.968 156 R CA -0.848 55.327 56.100 0.126 0.000 0.872 156 R CB 1.527 31.845 30.300 0.029 0.000 1.177 156 R HN 0.495 nan 8.270 nan 0.000 0.444 157 R N 1.614 122.175 120.500 0.100 0.000 2.585 157 R HA 0.091 4.431 4.340 -0.000 0.000 0.275 157 R C -0.699 175.519 176.300 -0.136 0.000 1.018 157 R CA 1.156 57.162 56.100 -0.158 0.000 1.072 157 R CB 0.705 30.938 30.300 -0.112 0.000 0.953 157 R HN 0.623 nan 8.270 nan 0.000 0.419 158 T N 1.125 115.557 114.554 -0.203 0.000 2.816 158 T HA 0.361 4.711 4.350 -0.000 0.000 0.299 158 T C 0.584 175.206 174.700 -0.131 0.000 1.230 158 T CA -0.270 61.760 62.100 -0.116 0.000 1.007 158 T CB 1.795 70.626 68.868 -0.060 0.000 1.289 158 T HN 0.665 nan 8.240 nan 0.000 0.508 159 G N 0.931 109.681 108.800 -0.084 0.000 3.088 159 G HA2 0.218 4.178 3.960 -0.000 0.000 0.212 159 G HA3 0.218 4.178 3.960 -0.000 0.000 0.212 159 G C 0.731 175.593 174.900 -0.064 0.000 1.173 159 G CA 0.216 45.270 45.100 -0.077 0.000 0.779 159 G HN 0.755 nan 8.290 nan 0.000 0.540 160 S N -0.576 115.091 115.700 -0.054 0.000 2.624 160 S HA 0.204 4.674 4.470 -0.000 0.000 0.263 160 S C 1.118 175.692 174.600 -0.043 0.000 1.287 160 S CA -0.176 58.006 58.200 -0.030 0.000 0.990 160 S CB 1.404 64.607 63.200 0.004 0.000 0.950 160 S HN 0.325 nan 8.310 nan 0.000 0.561 161 E N 1.005 121.184 120.200 -0.036 0.000 2.118 161 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 161 E C 2.286 178.843 176.600 -0.072 0.000 0.992 161 E CA 1.394 57.753 56.400 -0.067 0.000 0.804 161 E CB -0.549 29.105 29.700 -0.077 0.000 0.741 161 E HN 0.822 nan 8.360 nan 0.000 0.458 162 A N 0.213 123.031 122.820 -0.003 0.000 2.019 162 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 162 A C 2.109 179.795 177.584 0.169 0.000 1.164 162 A CA 1.753 53.845 52.037 0.091 0.000 0.644 162 A CB -0.530 18.598 19.000 0.213 0.000 0.805 162 A HN 0.422 nan 8.150 nan 0.000 0.449 163 G N -3.012 105.796 108.800 0.015 0.000 2.299 163 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 163 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 163 G C 0.142 174.734 174.900 -0.513 0.000 1.027 163 G CA 0.477 45.442 45.100 -0.225 0.000 0.619 163 G HN 0.643 nan 8.290 nan 0.000 0.513 164 F N 0.997 120.951 119.950 0.006 0.000 2.643 164 F HA 0.637 5.164 4.527 -0.000 0.000 0.314 164 F C -0.020 175.768 175.800 -0.021 0.000 1.096 164 F CA -0.549 57.370 58.000 -0.136 0.000 0.953 164 F CB 1.624 40.283 39.000 -0.569 0.000 1.345 164 F HN 0.300 nan 8.300 nan 0.000 0.468 165 E N 0.863 121.147 120.200 0.139 0.000 2.277 165 E HA 0.615 4.965 4.350 -0.000 0.000 0.266 165 E C -1.774 174.856 176.600 0.050 0.000 0.901 165 E CA -1.140 55.324 56.400 0.106 0.000 0.782 165 E CB 2.757 32.489 29.700 0.054 0.000 1.228 165 E HN 0.490 nan 8.360 nan 0.000 0.424 166 L N 2.393 123.660 121.223 0.074 0.000 2.261 166 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 166 L C 0.383 177.286 176.870 0.055 0.000 1.059 166 L CA 0.160 55.043 54.840 0.071 0.000 0.816 166 L CB 0.804 42.939 42.059 0.126 0.000 1.191 166 L HN 0.838 nan 8.230 nan 0.000 0.431 167 A N 5.089 127.942 122.820 0.055 0.000 1.997 167 A HA 0.189 4.509 4.320 -0.000 0.000 0.212 167 A C 0.822 178.468 177.584 0.104 0.000 1.178 167 A CA 0.465 52.540 52.037 0.062 0.000 0.698 167 A CB 0.060 19.082 19.000 0.037 0.000 0.842 167 A HN 0.618 nan 8.150 nan 0.000 0.458 168 K N -0.568 119.902 120.400 0.116 0.000 2.543 168 K HA 0.497 4.817 4.320 -0.000 0.000 0.255 168 K C -1.569 175.109 176.600 0.130 0.000 0.934 168 K CA -0.668 55.704 56.287 0.142 0.000 0.810 168 K CB 1.724 34.316 32.500 0.153 0.000 1.315 168 K HN 0.254 nan 8.250 nan 0.000 0.433 169 R N 2.159 122.714 120.500 0.090 0.000 2.538 169 R HA 0.384 4.724 4.340 -0.000 0.000 0.292 169 R C -1.586 174.668 176.300 -0.077 0.000 1.008 169 R CA -0.352 55.763 56.100 0.024 0.000 0.896 169 R CB 2.152 32.459 30.300 0.012 0.000 1.187 169 R HN 0.548 nan 8.270 nan 0.000 0.440 170 T N 5.869 120.394 114.554 -0.048 0.000 2.772 170 T HA 0.427 4.777 4.350 -0.000 0.000 0.288 170 T C -0.194 174.397 174.700 -0.181 0.000 0.994 170 T CA -0.415 61.621 62.100 -0.107 0.000 0.951 170 T CB 0.653 69.520 68.868 -0.002 0.000 0.933 170 T HN 0.412 nan 8.240 nan 0.000 0.447 171 I N 3.929 124.328 120.570 -0.286 0.000 2.315 171 I HA 0.320 4.490 4.170 -0.000 0.000 0.291 171 I C -0.224 175.756 176.117 -0.227 0.000 1.006 171 I CA -0.409 60.760 61.300 -0.219 0.000 1.265 171 I CB 0.869 38.662 38.000 -0.345 0.000 1.387 171 I HN 0.377 nan 8.210 nan 0.000 0.475 172 L N 7.555 128.695 121.223 -0.138 0.000 2.277 172 L HA 0.471 4.811 4.340 -0.000 0.000 0.284 172 L C -0.387 176.480 176.870 -0.006 0.000 1.028 172 L CA -0.564 54.209 54.840 -0.113 0.000 0.835 172 L CB 1.111 43.054 42.059 -0.193 0.000 1.215 172 L HN 0.497 nan 8.230 nan 0.000 0.425 173 I N 2.651 123.246 120.570 0.041 0.000 2.396 173 I HA 0.143 4.313 4.170 -0.000 0.000 0.292 173 I C 0.480 176.620 176.117 0.038 0.000 0.999 173 I CA 0.105 61.411 61.300 0.011 0.000 1.310 173 I CB 1.165 39.132 38.000 -0.055 0.000 1.404 173 I HN 0.422 nan 8.210 nan 0.000 0.496 174 D N 8.315 128.715 120.400 -0.001 0.000 2.934 174 D HA 0.115 4.755 4.640 -0.000 0.000 0.237 174 D C -0.480 175.828 176.300 0.013 0.000 1.158 174 D CA 0.450 54.446 54.000 -0.008 0.000 0.971 174 D CB -0.011 40.761 40.800 -0.047 0.000 1.123 174 D HN 0.564 nan 8.370 nan 0.000 0.467 175 Q N -0.595 119.222 119.800 0.028 0.000 2.377 175 Q HA 0.240 4.580 4.340 -0.000 0.000 0.279 175 Q C 0.481 176.496 176.000 0.024 0.000 1.049 175 Q CA -0.606 55.214 55.803 0.028 0.000 0.825 175 Q CB 2.193 30.968 28.738 0.062 0.000 1.401 175 Q HN 0.100 nan 8.270 nan 0.000 0.404 176 S N 0.001 115.709 115.700 0.014 0.000 2.339 176 S HA 0.106 4.576 4.470 -0.000 0.000 0.189 176 S C 0.752 175.389 174.600 0.061 0.000 0.966 176 S CA 0.160 58.373 58.200 0.021 0.000 0.925 176 S CB -0.303 62.892 63.200 -0.008 0.000 0.890 176 S HN 0.522 nan 8.310 nan 0.000 0.539 177 T N 4.094 118.674 114.554 0.043 0.000 2.888 177 T HA 0.288 4.638 4.350 -0.000 0.000 0.301 177 T C 0.112 174.843 174.700 0.053 0.000 1.001 177 T CA -0.073 62.060 62.100 0.055 0.000 1.147 177 T CB -0.103 68.784 68.868 0.032 0.000 0.931 177 T HN 0.224 nan 8.240 nan 0.000 0.541 178 I N 4.526 125.137 120.570 0.069 0.000 2.517 178 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 178 I C 0.755 176.911 176.117 0.065 0.000 1.106 178 I CA 0.067 61.409 61.300 0.070 0.000 1.402 178 I CB 0.262 38.285 38.000 0.039 0.000 1.399 178 I HN 0.578 nan 8.210 nan 0.000 0.535 179 L N 6.157 127.402 121.223 0.037 0.000 2.648 179 L HA 0.250 4.590 4.340 -0.000 0.000 0.238 179 L C 0.398 177.242 176.870 -0.042 0.000 1.316 179 L CA 0.114 54.934 54.840 -0.033 0.000 1.241 179 L CB -0.351 41.645 42.059 -0.104 0.000 1.499 179 L HN 0.582 nan 8.230 nan 0.000 0.411 180 S N -0.185 115.550 115.700 0.059 0.000 2.565 180 S HA 0.146 4.616 4.470 -0.000 0.000 0.274 180 S C 0.449 175.113 174.600 0.106 0.000 1.144 180 S CA -0.693 57.578 58.200 0.118 0.000 0.849 180 S CB 1.175 64.584 63.200 0.349 0.000 1.103 180 S HN 0.670 nan 8.310 nan 0.000 0.455 181 N N 1.926 120.680 118.700 0.090 0.000 2.457 181 N HA 0.042 4.782 4.740 -0.000 0.000 0.180 181 N C 0.249 175.801 175.510 0.070 0.000 1.050 181 N CA 0.763 53.853 53.050 0.067 0.000 0.906 181 N CB -0.129 38.388 38.487 0.051 0.000 0.968 181 N HN 0.606 nan 8.380 nan 0.000 0.445 182 N N -0.601 118.156 118.700 0.095 0.000 3.020 182 N HA 0.219 4.959 4.740 -0.000 0.000 0.248 182 N C -1.735 173.809 175.510 0.057 0.000 1.480 182 N CA -0.933 52.151 53.050 0.057 0.000 0.874 182 N CB 0.825 39.334 38.487 0.037 0.000 1.433 182 N HN 0.007 nan 8.380 nan 0.000 0.530 183 L N 1.019 122.205 121.223 -0.061 0.000 2.679 183 L HA 0.367 4.707 4.340 -0.000 0.000 0.238 183 L C 0.563 177.247 176.870 -0.311 0.000 1.330 183 L CA -0.357 54.344 54.840 -0.231 0.000 0.935 183 L CB 0.769 42.749 42.059 -0.133 0.000 1.243 183 L HN 0.816 nan 8.230 nan 0.000 0.484 184 S N -0.459 115.097 115.700 -0.241 0.000 2.634 184 S HA 0.168 4.638 4.470 -0.000 0.000 0.221 184 S C 0.270 174.659 174.600 -0.351 0.000 0.952 184 S CA -0.446 57.627 58.200 -0.212 0.000 0.930 184 S CB -0.384 62.782 63.200 -0.056 0.000 0.780 184 S HN 0.396 nan 8.310 nan 0.000 0.498 185 F N -0.957 118.695 119.950 -0.496 0.000 2.712 185 F HA 0.888 5.415 4.527 -0.000 0.000 0.367 185 F C -1.044 174.119 175.800 -1.062 0.000 1.132 185 F CA -2.395 55.175 58.000 -0.717 0.000 1.066 185 F CB 0.326 39.068 39.000 -0.429 0.000 1.416 185 F HN -0.127 nan 8.300 nan 0.000 0.515 186 F N 0.897 120.680 119.950 -0.277 0.000 2.458 186 F HA 0.578 5.105 4.527 -0.000 0.000 0.336 186 F C -0.507 175.142 175.800 -0.251 0.000 1.114 186 F CA -0.993 56.719 58.000 -0.479 0.000 0.987 186 F CB 1.228 39.644 39.000 -0.973 0.000 1.130 186 F HN 0.262 nan 8.300 nan 0.000 0.458 187 F N 0.000 119.987 119.950 0.062 0.000 2.286 187 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 187 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 187 F CB 0.000 38.790 39.000 -0.351 0.000 1.145 187 F HN 0.000 nan 8.300 nan 0.000 0.574