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 1tlw_1_A DATA FIRST_RESID 9 DATA SEQUENCE LSDWWHQSVN VVGSYHTRFG PQIRNDTYLE YEAFAKKDWF DFYGYADAPV DATA SEQUENCE XXXXXXXXXX XXXXXXPLFM EIEPRFSIDK LTNTDLSFGP FKEWYFANNY DATA SEQUENCE IYDMGRNKDG RQSTWYMGLG TDIDTGLPMS LSMNVYAKYQ WQNYGAANEN DATA SEQUENCE EWDGYRFKIK YFVPITDLWG GQLSYIGFTN FDWGSDLGDD SGNAINGIKT DATA SEQUENCE RTNNSIASSH ILALNYDHWH YSVVARYWHD GGQWNDDAEL NFGNGNFNVR DATA SEQUENCE STGWGGYLVV GYNFHHH 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.759 176.870 -0.186 0.000 1.165 9 L CA 0.000 54.722 54.840 -0.197 0.000 0.813 9 L CB 0.000 42.077 42.059 0.029 0.000 0.961 10 S N 0.948 116.640 115.700 -0.013 0.000 2.413 10 S HA -0.192 4.280 4.470 0.002 0.000 0.237 10 S C 0.967 175.632 174.600 0.109 0.000 1.044 10 S CA 1.867 60.129 58.200 0.103 0.000 1.024 10 S CB -0.483 62.823 63.200 0.177 0.000 0.829 10 S HN 0.879 nan 8.310 nan 0.000 0.475 11 D N 0.657 121.136 120.400 0.131 0.000 2.127 11 D HA -0.142 4.499 4.640 0.002 0.000 0.190 11 D C 1.827 178.279 176.300 0.252 0.000 1.000 11 D CA 1.658 55.802 54.000 0.240 0.000 0.839 11 D CB -0.212 40.815 40.800 0.378 0.000 0.955 11 D HN 0.765 nan 8.370 nan 0.000 0.446 12 W N -1.427 119.834 121.300 -0.064 0.000 3.471 12 W HA 0.159 4.821 4.660 0.002 0.000 0.230 12 W C 0.685 176.916 176.519 -0.481 0.000 1.105 12 W CA -0.682 56.532 57.345 -0.218 0.000 1.631 12 W CB -0.914 28.492 29.460 -0.091 0.000 0.848 12 W HN -0.133 nan 8.180 nan 0.000 0.766 13 W N 5.378 125.919 121.300 -1.265 0.000 2.546 13 W HA 0.236 4.897 4.660 0.002 0.000 0.323 13 W C -0.914 175.247 176.519 -0.598 0.000 1.272 13 W CA 0.298 57.011 57.345 -1.052 0.000 1.404 13 W CB 0.051 28.672 29.460 -1.399 0.000 1.411 13 W HN -0.135 nan 8.180 nan 0.000 0.480 14 H N 5.117 123.906 119.070 -0.468 0.000 2.467 14 H HA 0.340 4.897 4.556 0.002 0.000 0.326 14 H C -0.220 174.886 175.328 -0.370 0.000 1.094 14 H CA -0.319 55.569 56.048 -0.267 0.000 1.253 14 H CB 1.570 31.267 29.762 -0.108 0.000 1.439 14 H HN 0.353 nan 8.280 nan 0.000 0.479 15 Q N 0.868 120.674 119.800 0.010 0.000 2.416 15 Q HA 0.646 4.987 4.340 0.002 0.000 0.279 15 Q C -0.637 175.489 176.000 0.209 0.000 1.101 15 Q CA -0.993 54.809 55.803 -0.002 0.000 0.830 15 Q CB 3.129 31.937 28.738 0.116 0.000 1.402 15 Q HN 0.567 nan 8.270 nan 0.000 0.445 16 S N 0.247 116.036 115.700 0.149 0.000 2.560 16 S HA 0.443 4.915 4.470 0.002 0.000 0.283 16 S C -1.804 172.977 174.600 0.302 0.000 1.141 16 S CA -0.565 57.832 58.200 0.329 0.000 0.902 16 S CB 1.434 64.750 63.200 0.194 0.000 1.104 16 S HN 0.308 nan 8.310 nan 0.000 0.454 17 V N 5.407 125.595 119.914 0.456 0.000 2.459 17 V HA 0.668 4.789 4.120 0.002 0.000 0.295 17 V C -0.550 175.695 176.094 0.251 0.000 1.029 17 V CA -0.757 61.764 62.300 0.368 0.000 0.874 17 V CB 1.790 33.866 31.823 0.421 0.000 0.985 17 V HN 0.882 nan 8.190 nan 0.000 0.438 18 N N 2.661 121.501 118.700 0.235 0.000 2.321 18 N HA 0.652 5.393 4.740 0.002 0.000 0.290 18 N C -1.325 174.309 175.510 0.206 0.000 1.212 18 N CA -0.498 52.670 53.050 0.197 0.000 0.767 18 N CB 2.477 41.091 38.487 0.213 0.000 1.494 18 N HN 0.306 nan 8.380 nan 0.000 0.479 19 V N 1.095 121.109 119.914 0.166 0.000 2.417 19 V HA 0.492 4.614 4.120 0.002 0.000 0.291 19 V C -0.221 175.939 176.094 0.110 0.000 1.024 19 V CA -0.669 61.720 62.300 0.150 0.000 0.861 19 V CB 1.641 33.536 31.823 0.120 0.000 0.985 19 V HN 0.381 nan 8.190 nan 0.000 0.436 20 V N 3.203 123.145 119.914 0.046 0.000 2.604 20 V HA 0.839 4.960 4.120 0.002 0.000 0.305 20 V C 0.475 176.432 176.094 -0.229 0.000 1.043 20 V CA -0.474 61.794 62.300 -0.054 0.000 0.888 20 V CB 2.023 33.827 31.823 -0.031 0.000 0.995 20 V HN 0.946 nan 8.190 nan 0.000 0.429 21 G N 1.963 110.722 108.800 -0.068 0.000 2.478 21 G HA2 0.642 4.603 3.960 0.002 0.000 0.317 21 G HA3 0.642 4.603 3.960 0.002 0.000 0.317 21 G C -0.388 174.512 174.900 -0.001 0.000 1.259 21 G CA -0.319 44.740 45.100 -0.068 0.000 0.933 21 G HN 0.901 nan 8.290 nan 0.000 0.478 22 S N 0.990 116.661 115.700 -0.049 0.000 2.568 22 S HA 0.761 5.232 4.470 0.002 0.000 0.302 22 S C -1.277 173.328 174.600 0.009 0.000 1.082 22 S CA -0.909 57.225 58.200 -0.110 0.000 1.009 22 S CB 2.035 65.166 63.200 -0.115 0.000 1.069 22 S HN 0.812 nan 8.310 nan 0.000 0.500 23 Y N 1.240 121.436 120.300 -0.172 0.000 2.354 23 Y HA 0.413 4.964 4.550 0.002 0.000 0.330 23 Y C -0.552 175.418 175.900 0.116 0.000 1.011 23 Y CA -0.298 57.801 58.100 -0.002 0.000 1.099 23 Y CB 0.763 39.213 38.460 -0.017 0.000 1.179 23 Y HN 1.056 nan 8.280 nan 0.000 0.442 24 H N 1.800 120.557 119.070 -0.521 0.000 2.819 24 H HA -0.150 4.407 4.556 0.002 0.000 0.315 24 H C -0.104 175.040 175.328 -0.307 0.000 1.242 24 H CA 0.762 56.538 56.048 -0.454 0.000 1.157 24 H CB -1.664 27.811 29.762 -0.479 0.000 1.451 24 H HN 0.708 nan 8.280 nan 0.000 0.430 25 T N 0.264 114.680 114.554 -0.230 0.000 2.926 25 T HA 0.266 4.617 4.350 0.002 0.000 0.307 25 T C 1.411 175.624 174.700 -0.812 0.000 1.059 25 T CA -0.061 61.849 62.100 -0.317 0.000 1.122 25 T CB 0.607 69.474 68.868 -0.001 0.000 0.972 25 T HN 0.400 nan 8.240 nan 0.000 0.545 26 R N 1.314 120.752 120.500 -1.770 0.000 2.659 26 R HA 0.208 4.549 4.340 0.002 0.000 0.418 26 R C 0.267 175.881 176.300 -1.143 0.000 1.076 26 R CA -0.127 55.043 56.100 -1.550 0.000 1.093 26 R CB 0.186 29.451 30.300 -1.726 0.000 1.400 26 R HN 0.504 nan 8.270 nan 0.000 0.583 27 F N 0.315 119.962 119.950 -0.506 0.000 2.710 27 F HA 0.188 4.716 4.527 0.002 0.000 0.298 27 F C 1.626 177.409 175.800 -0.028 0.000 1.137 27 F CA 0.134 58.089 58.000 -0.076 0.000 1.444 27 F CB 0.361 39.429 39.000 0.113 0.000 1.111 27 F HN 0.049 nan 8.300 nan 0.000 0.580 28 G N -0.921 107.835 108.800 -0.073 0.000 2.685 28 G HA2 0.410 4.371 3.960 0.002 0.000 0.298 28 G HA3 0.410 4.371 3.960 0.002 0.000 0.298 28 G C -2.056 172.458 174.900 -0.645 0.000 1.277 28 G CA -1.345 43.603 45.100 -0.254 0.000 0.986 28 G HN -0.249 nan 8.290 nan 0.000 0.487 29 P HA -0.093 nan 4.420 nan 0.000 0.216 29 P C 0.530 177.553 177.300 -0.462 0.000 1.153 29 P CA 1.135 63.557 63.100 -1.130 0.000 0.858 29 P CB 0.253 31.398 31.700 -0.925 0.000 0.789 30 Q N -1.068 118.508 119.800 -0.374 0.000 2.266 30 Q HA 0.411 4.752 4.340 0.002 0.000 0.261 30 Q C -0.053 175.748 176.000 -0.332 0.000 0.985 30 Q CA -0.915 54.686 55.803 -0.338 0.000 0.873 30 Q CB 1.497 30.009 28.738 -0.377 0.000 1.306 30 Q HN 0.030 nan 8.270 nan 0.000 0.447 31 I N 2.173 122.538 120.570 -0.342 0.000 2.754 31 I HA 0.080 4.251 4.170 0.002 0.000 0.285 31 I C 0.116 176.034 176.117 -0.332 0.000 1.166 31 I CA 0.605 61.672 61.300 -0.388 0.000 1.417 31 I CB 0.350 38.063 38.000 -0.479 0.000 1.382 31 I HN 0.448 nan 8.210 nan 0.000 0.588 32 R N 5.042 125.360 120.500 -0.304 0.000 2.771 32 R HA 0.513 4.854 4.340 0.002 0.000 0.274 32 R C -1.366 174.843 176.300 -0.151 0.000 0.987 32 R CA -1.028 54.954 56.100 -0.197 0.000 0.908 32 R CB 1.819 32.041 30.300 -0.130 0.000 1.213 32 R HN 0.535 nan 8.270 nan 0.000 0.468 33 N N 1.708 120.361 118.700 -0.078 0.000 2.480 33 N HA 0.312 5.053 4.740 0.002 0.000 0.289 33 N C -1.609 173.910 175.510 0.016 0.000 1.073 33 N CA -0.529 52.514 53.050 -0.010 0.000 0.885 33 N CB 2.198 40.709 38.487 0.041 0.000 1.421 33 N HN 0.496 nan 8.380 nan 0.000 0.503 34 D N 0.189 120.606 120.400 0.028 0.000 2.614 34 D HA 0.584 5.226 4.640 0.002 0.000 0.264 34 D C -0.107 176.154 176.300 -0.064 0.000 1.092 34 D CA -0.092 53.934 54.000 0.043 0.000 1.071 34 D CB 1.727 42.626 40.800 0.165 0.000 1.443 34 D HN 0.462 nan 8.370 nan 0.000 0.528 35 T N -2.058 112.463 114.554 -0.054 0.000 2.916 35 T HA 0.767 5.118 4.350 0.002 0.000 0.305 35 T C -1.224 173.463 174.700 -0.022 0.000 1.119 35 T CA -0.789 61.208 62.100 -0.172 0.000 1.008 35 T CB 1.499 70.346 68.868 -0.036 0.000 1.129 35 T HN 0.481 nan 8.240 nan 0.000 0.480 36 Y N -0.297 120.075 120.300 0.121 0.000 2.774 36 Y HA 0.652 5.203 4.550 0.002 0.000 0.346 36 Y C -2.070 173.911 175.900 0.134 0.000 1.222 36 Y CA -2.149 56.023 58.100 0.120 0.000 1.088 36 Y CB 0.078 38.612 38.460 0.123 0.000 1.354 36 Y HN 0.617 nan 8.280 nan 0.000 0.455 37 L N 2.223 123.691 121.223 0.408 0.000 2.395 37 L HA 0.545 4.886 4.340 0.002 0.000 0.269 37 L C 0.083 177.159 176.870 0.343 0.000 1.133 37 L CA -0.094 54.934 54.840 0.312 0.000 0.812 37 L CB 1.146 43.337 42.059 0.221 0.000 1.125 37 L HN 0.946 nan 8.230 nan 0.000 0.452 38 E N 1.701 122.094 120.200 0.322 0.000 2.314 38 E HA 0.297 4.649 4.350 0.002 0.000 0.272 38 E C -2.003 174.781 176.600 0.307 0.000 0.884 38 E CA -0.648 55.940 56.400 0.313 0.000 0.753 38 E CB 2.393 32.290 29.700 0.329 0.000 1.213 38 E HN 0.414 nan 8.360 nan 0.000 0.432 39 Y N 2.724 123.131 120.300 0.178 0.000 2.328 39 Y HA 0.409 4.960 4.550 0.002 0.000 0.333 39 Y C -0.914 175.063 175.900 0.129 0.000 0.958 39 Y CA -0.473 57.712 58.100 0.141 0.000 1.167 39 Y CB 1.286 39.805 38.460 0.098 0.000 1.151 39 Y HN 0.510 nan 8.280 nan 0.000 0.470 40 E N 3.687 123.563 120.200 -0.540 0.000 2.235 40 E HA 0.867 5.219 4.350 0.002 0.000 0.265 40 E C -1.530 174.638 176.600 -0.720 0.000 0.940 40 E CA -1.235 54.889 56.400 -0.459 0.000 0.819 40 E CB 1.781 31.385 29.700 -0.160 0.000 1.206 40 E HN 0.757 nan 8.360 nan 0.000 0.409 41 A N 2.430 124.926 122.820 -0.539 0.000 2.513 41 A HA 0.511 4.832 4.320 0.002 0.000 0.296 41 A C -1.938 175.462 177.584 -0.307 0.000 1.052 41 A CA -0.594 51.132 52.037 -0.520 0.000 0.714 41 A CB 0.689 19.333 19.000 -0.594 0.000 1.279 41 A HN 0.471 nan 8.150 nan 0.000 0.397 42 F N 1.831 121.540 119.950 -0.402 0.000 2.579 42 F HA 0.901 5.430 4.527 0.002 0.000 0.324 42 F C -0.081 175.551 175.800 -0.281 0.000 1.058 42 F CA -0.164 57.720 58.000 -0.193 0.000 0.944 42 F CB 2.179 41.150 39.000 -0.047 0.000 1.245 42 F HN 1.325 nan 8.300 nan 0.000 0.477 43 A N 3.705 125.845 122.820 -1.135 0.000 2.594 43 A HA 0.652 4.974 4.320 0.002 0.000 0.296 43 A C -1.984 175.111 177.584 -0.814 0.000 1.056 43 A CA -0.795 50.813 52.037 -0.713 0.000 0.693 43 A CB 1.624 20.578 19.000 -0.075 0.000 1.278 43 A HN 0.701 nan 8.150 nan 0.000 0.408 44 K N 0.904 121.090 120.400 -0.357 0.000 2.695 44 K HA 0.480 4.801 4.320 0.002 0.000 0.255 44 K C -1.504 175.064 176.600 -0.054 0.000 1.016 44 K CA -0.083 56.050 56.287 -0.257 0.000 0.928 44 K CB 1.052 33.425 32.500 -0.212 0.000 1.235 44 K HN 0.692 nan 8.250 nan 0.000 0.467 45 K N 4.639 124.977 120.400 -0.104 0.000 2.656 45 K HA 0.153 4.474 4.320 0.002 0.000 0.241 45 K C 0.105 176.574 176.600 -0.219 0.000 0.967 45 K CA -0.226 55.928 56.287 -0.222 0.000 0.946 45 K CB 0.614 32.796 32.500 -0.529 0.000 1.164 45 K HN 0.769 nan 8.250 nan 0.000 0.459 46 D N 4.302 124.659 120.400 -0.073 0.000 4.253 46 D HA -0.300 4.341 4.640 0.002 0.000 0.384 46 D C 0.621 177.011 176.300 0.150 0.000 1.474 46 D CA 2.613 56.643 54.000 0.050 0.000 1.346 46 D CB -0.868 39.997 40.800 0.108 0.000 0.619 46 D HN 0.835 nan 8.370 nan 0.000 0.901 47 W N 0.398 121.784 121.300 0.143 0.000 3.127 47 W HA 0.566 5.228 4.660 0.002 0.000 0.344 47 W C 0.073 176.815 176.519 0.371 0.000 1.151 47 W CA -0.733 56.738 57.345 0.210 0.000 1.765 47 W CB -0.553 29.018 29.460 0.184 0.000 1.085 47 W HN 0.075 nan 8.180 nan 0.000 0.596 48 F N 3.851 123.598 119.950 -0.338 0.000 2.607 48 F HA 0.408 4.936 4.527 0.002 0.000 0.322 48 F C -1.469 174.187 175.800 -0.240 0.000 1.176 48 F CA -1.128 56.667 58.000 -0.341 0.000 0.977 48 F CB 1.130 39.590 39.000 -0.900 0.000 1.242 48 F HN -0.134 nan 8.300 nan 0.000 0.465 49 D N 4.875 124.845 120.400 -0.717 0.000 2.350 49 D HA 0.581 5.222 4.640 0.002 0.000 0.238 49 D C -1.672 174.071 176.300 -0.929 0.000 0.989 49 D CA -0.431 53.099 54.000 -0.783 0.000 0.921 49 D CB 2.398 42.950 40.800 -0.413 0.000 1.297 49 D HN 0.575 nan 8.370 nan 0.000 0.490 50 F N 0.559 119.955 119.950 -0.924 0.000 2.665 50 F HA 0.536 5.064 4.527 0.002 0.000 0.308 50 F C -2.509 173.118 175.800 -0.288 0.000 1.112 50 F CA -0.905 56.727 58.000 -0.614 0.000 0.972 50 F CB 1.652 40.267 39.000 -0.642 0.000 1.295 50 F HN 0.414 nan 8.300 nan 0.000 0.440 51 Y N 3.629 123.201 120.300 -1.214 0.000 2.470 51 Y HA 0.789 5.341 4.550 0.002 0.000 0.341 51 Y C -0.890 174.273 175.900 -1.229 0.000 1.021 51 Y CA -0.516 57.072 58.100 -0.854 0.000 1.025 51 Y CB 2.255 40.498 38.460 -0.361 0.000 1.266 51 Y HN 0.968 nan 8.280 nan 0.000 0.448 52 G N 3.238 110.913 108.800 -1.876 0.000 2.576 52 G HA2 0.515 4.477 3.960 0.002 0.000 0.290 52 G HA3 0.515 4.477 3.960 0.002 0.000 0.290 52 G C -2.494 171.998 174.900 -0.679 0.000 1.442 52 G CA -0.481 43.965 45.100 -1.089 0.000 0.792 52 G HN 1.070 nan 8.290 nan 0.000 0.491 53 Y N -1.992 118.068 120.300 -0.400 0.000 2.609 53 Y HA 0.852 5.403 4.550 0.002 0.000 0.336 53 Y C -0.547 175.346 175.900 -0.012 0.000 1.129 53 Y CA -1.368 56.618 58.100 -0.191 0.000 1.040 53 Y CB 1.418 39.793 38.460 -0.141 0.000 1.310 53 Y HN 1.275 nan 8.280 nan 0.000 0.460 54 A N 2.207 125.139 122.820 0.185 0.000 2.374 54 A HA 0.687 5.008 4.320 0.002 0.000 0.305 54 A C -1.678 176.046 177.584 0.233 0.000 1.053 54 A CA -0.658 51.467 52.037 0.147 0.000 0.726 54 A CB 1.049 20.148 19.000 0.165 0.000 1.229 54 A HN 0.719 nan 8.150 nan 0.000 0.431 55 D N 0.755 121.259 120.400 0.173 0.000 2.252 55 D HA 0.739 5.381 4.640 0.002 0.000 0.245 55 D C -0.358 175.931 176.300 -0.018 0.000 1.009 55 D CA 0.224 54.215 54.000 -0.015 0.000 0.870 55 D CB 2.141 42.693 40.800 -0.414 0.000 1.251 55 D HN 0.818 nan 8.370 nan 0.000 0.460 56 A N 2.012 124.829 122.820 -0.005 0.000 2.547 56 A HA 0.651 4.972 4.320 0.002 0.000 0.297 56 A C -2.855 174.811 177.584 0.136 0.000 1.056 56 A CA -1.348 50.727 52.037 0.063 0.000 0.688 56 A CB 1.668 20.724 19.000 0.094 0.000 1.282 56 A HN 0.232 nan 8.150 nan 0.000 0.400 57 P HA 0.294 nan 4.420 nan 0.000 0.271 57 P C 0.561 177.957 177.300 0.161 0.000 1.233 57 P CA -0.225 62.984 63.100 0.182 0.000 0.789 57 P CB 0.368 32.142 31.700 0.123 0.000 0.951 76 L N 0.313 121.577 121.223 0.069 0.000 2.705 76 L HA 0.712 5.053 4.340 0.002 0.000 0.260 76 L C -2.196 174.747 176.870 0.122 0.000 0.921 76 L CA -0.514 54.385 54.840 0.098 0.000 0.948 76 L CB 1.959 44.090 42.059 0.120 0.000 1.427 76 L HN 0.150 nan 8.230 nan 0.000 0.432 77 F N 6.661 126.582 119.950 -0.048 0.000 2.547 77 F HA 0.857 5.385 4.527 0.002 0.000 0.316 77 F C -0.782 174.960 175.800 -0.097 0.000 1.121 77 F CA -0.470 57.476 58.000 -0.091 0.000 0.911 77 F CB 1.789 40.710 39.000 -0.133 0.000 1.179 77 F HN 0.676 nan 8.300 nan 0.000 0.443 78 M N 4.145 123.300 119.600 -0.742 0.000 2.531 78 M HA 0.597 5.079 4.480 0.002 0.000 0.286 78 M C -2.088 173.643 176.300 -0.948 0.000 1.232 78 M CA -0.589 54.330 55.300 -0.636 0.000 0.877 78 M CB 2.464 34.903 32.600 -0.267 0.000 1.726 78 M HN 0.642 nan 8.290 nan 0.000 0.463 79 E N 3.539 123.186 120.200 -0.920 0.000 2.260 79 E HA 0.652 5.003 4.350 0.002 0.000 0.266 79 E C -1.821 174.471 176.600 -0.513 0.000 0.887 79 E CA -0.785 55.189 56.400 -0.709 0.000 0.777 79 E CB 1.914 31.222 29.700 -0.653 0.000 1.205 79 E HN 0.841 nan 8.360 nan 0.000 0.414 80 I N 0.442 120.850 120.570 -0.269 0.000 2.603 80 I HA 0.587 4.759 4.170 0.002 0.000 0.300 80 I C -0.624 175.394 176.117 -0.164 0.000 1.017 80 I CA -0.794 60.384 61.300 -0.204 0.000 1.098 80 I CB 2.140 40.223 38.000 0.139 0.000 1.279 80 I HN 0.417 nan 8.210 nan 0.000 0.437 81 E N 5.463 125.452 120.200 -0.351 0.000 2.873 81 E HA 0.362 4.713 4.350 0.002 0.000 0.232 81 E C -2.639 173.843 176.600 -0.197 0.000 1.123 81 E CA -1.660 54.620 56.400 -0.200 0.000 0.809 81 E CB 1.583 31.176 29.700 -0.179 0.000 1.366 81 E HN 0.487 nan 8.360 nan 0.000 0.400 82 P HA 0.344 nan 4.420 nan 0.000 0.298 82 P C -0.774 176.404 177.300 -0.204 0.000 1.314 82 P CA -0.692 62.426 63.100 0.030 0.000 0.854 82 P CB 1.558 33.440 31.700 0.305 0.000 1.019 83 R N 2.445 122.694 120.500 -0.417 0.000 2.686 83 R HA 0.614 4.956 4.340 0.002 0.000 0.283 83 R C -0.790 175.353 176.300 -0.262 0.000 0.978 83 R CA -0.641 55.306 56.100 -0.256 0.000 0.897 83 R CB 1.663 31.841 30.300 -0.203 0.000 1.192 83 R HN 0.380 nan 8.270 nan 0.000 0.457 84 F N 0.029 120.320 119.950 0.567 0.000 2.482 84 F HA 0.290 4.819 4.527 0.002 0.000 0.331 84 F C 0.837 176.992 175.800 0.592 0.000 1.115 84 F CA -0.874 57.528 58.000 0.671 0.000 0.955 84 F CB 2.118 41.539 39.000 0.700 0.000 1.136 84 F HN 0.303 nan 8.300 nan 0.000 0.452 85 S N 3.314 119.359 115.700 0.574 0.000 2.465 85 S HA 0.238 4.710 4.470 0.002 0.000 0.280 85 S C 1.240 175.974 174.600 0.223 0.000 1.232 85 S CA -0.417 57.859 58.200 0.126 0.000 1.066 85 S CB -0.124 63.118 63.200 0.071 0.000 0.929 85 S HN 0.608 nan 8.310 nan 0.000 0.494 86 I N 3.920 124.595 120.570 0.175 0.000 2.676 86 I HA -0.068 4.103 4.170 0.002 0.000 0.259 86 I C 1.417 177.613 176.117 0.132 0.000 1.194 86 I CA 0.536 61.950 61.300 0.190 0.000 1.473 86 I CB -0.208 37.921 38.000 0.215 0.000 1.096 86 I HN 0.522 nan 8.210 nan 0.000 0.443 87 D N 1.291 121.755 120.400 0.106 0.000 2.087 87 D HA -0.120 4.522 4.640 0.002 0.000 0.201 87 D C 2.086 178.442 176.300 0.095 0.000 0.980 87 D CA 1.041 55.101 54.000 0.100 0.000 0.849 87 D CB -0.124 40.728 40.800 0.088 0.000 1.001 87 D HN -0.073 nan 8.370 nan 0.000 0.452 88 K N 0.406 120.874 120.400 0.114 0.000 2.059 88 K HA -0.095 4.226 4.320 0.002 0.000 0.212 88 K C 2.108 178.768 176.600 0.100 0.000 1.050 88 K CA 0.859 57.229 56.287 0.138 0.000 0.927 88 K CB -0.617 32.029 32.500 0.243 0.000 0.714 88 K HN 0.171 nan 8.250 nan 0.000 0.447 89 L N -0.289 121.001 121.223 0.112 0.000 2.072 89 L HA -0.110 4.231 4.340 0.002 0.000 0.205 89 L C 1.679 178.555 176.870 0.010 0.000 1.079 89 L CA 1.292 56.150 54.840 0.030 0.000 0.752 89 L CB -0.436 41.660 42.059 0.062 0.000 0.906 89 L HN 0.134 nan 8.230 nan 0.000 0.436 90 T N -0.832 113.745 114.554 0.038 0.000 3.129 90 T HA -0.008 4.343 4.350 0.002 0.000 0.251 90 T C 0.916 175.628 174.700 0.019 0.000 1.117 90 T CA -0.005 62.106 62.100 0.020 0.000 1.034 90 T CB -0.312 68.573 68.868 0.028 0.000 0.968 90 T HN 0.297 nan 8.240 nan 0.000 0.526 91 N N 2.296 121.014 118.700 0.029 0.000 2.708 91 N HA -0.156 4.585 4.740 0.002 0.000 0.251 91 N C -1.224 174.306 175.510 0.033 0.000 1.017 91 N CA 0.869 53.937 53.050 0.030 0.000 0.742 91 N CB -0.925 37.570 38.487 0.012 0.000 0.943 91 N HN 0.347 nan 8.380 nan 0.000 0.539 92 T N 0.484 115.065 114.554 0.045 0.000 2.879 92 T HA 0.090 4.442 4.350 0.002 0.000 0.290 92 T C -0.573 174.171 174.700 0.074 0.000 0.993 92 T CA -0.735 61.392 62.100 0.046 0.000 0.975 92 T CB 1.885 70.771 68.868 0.030 0.000 0.981 92 T HN 0.072 nan 8.240 nan 0.000 0.439 93 D N 3.646 124.093 120.400 0.078 0.000 2.398 93 D HA 0.056 4.698 4.640 0.002 0.000 0.250 93 D C 0.833 177.220 176.300 0.144 0.000 1.287 93 D CA -0.107 53.959 54.000 0.110 0.000 0.992 93 D CB 0.352 41.211 40.800 0.098 0.000 1.071 93 D HN 0.506 nan 8.370 nan 0.000 0.514 94 L N 2.305 123.646 121.223 0.197 0.000 2.610 94 L HA -0.012 4.329 4.340 0.002 0.000 0.232 94 L C 1.481 178.614 176.870 0.440 0.000 1.149 94 L CA -0.117 54.876 54.840 0.256 0.000 0.872 94 L CB -0.395 41.831 42.059 0.277 0.000 0.992 94 L HN 0.230 nan 8.230 nan 0.000 0.447 95 S N 0.974 116.892 115.700 0.363 0.000 2.573 95 S HA 0.049 4.520 4.470 0.002 0.000 0.297 95 S C -0.568 174.322 174.600 0.484 0.000 1.280 95 S CA 0.015 58.441 58.200 0.375 0.000 1.061 95 S CB 0.106 63.443 63.200 0.229 0.000 0.812 95 S HN 0.215 nan 8.310 nan 0.000 0.500 96 F N 4.697 124.858 119.950 0.351 0.000 2.683 96 F HA 0.521 5.049 4.527 0.002 0.000 0.333 96 F C 0.160 176.194 175.800 0.389 0.000 1.160 96 F CA 0.408 58.600 58.000 0.321 0.000 1.099 96 F CB 0.181 39.368 39.000 0.311 0.000 1.344 96 F HN 1.055 nan 8.300 nan 0.000 0.534 97 G N 6.276 114.959 108.800 -0.196 0.000 2.574 97 G HA2 -0.293 3.669 3.960 0.002 0.000 0.286 97 G HA3 -0.293 3.669 3.960 0.002 0.000 0.286 97 G C -2.000 172.780 174.900 -0.200 0.000 1.212 97 G CA 0.072 44.970 45.100 -0.337 0.000 0.979 97 G HN 0.593 nan 8.290 nan 0.000 0.557 98 P HA 0.258 nan 4.420 nan 0.000 0.241 98 P C 0.366 177.382 177.300 -0.473 0.000 1.191 98 P CA 0.352 63.210 63.100 -0.402 0.000 0.771 98 P CB 0.024 31.413 31.700 -0.519 0.000 0.929 99 F N 0.532 120.388 119.950 -0.158 0.000 2.464 99 F HA 0.175 4.703 4.527 0.002 0.000 0.353 99 F C 1.620 177.347 175.800 -0.121 0.000 1.191 99 F CA -0.070 57.816 58.000 -0.190 0.000 1.147 99 F CB 0.169 39.103 39.000 -0.111 0.000 1.294 99 F HN -0.217 nan 8.300 nan 0.000 0.583 100 K N 1.326 121.705 120.400 -0.036 0.000 2.057 100 K HA -0.069 4.253 4.320 0.002 0.000 0.206 100 K C 0.638 177.253 176.600 0.025 0.000 1.050 100 K CA 1.195 57.492 56.287 0.015 0.000 0.935 100 K CB 0.223 32.727 32.500 0.008 0.000 0.715 100 K HN 0.591 nan 8.250 nan 0.000 0.439 101 E N -1.820 118.324 120.200 -0.094 0.000 2.458 101 E HA 0.319 4.671 4.350 0.002 0.000 0.278 101 E C -1.808 174.563 176.600 -0.383 0.000 1.004 101 E CA -0.802 55.534 56.400 -0.106 0.000 0.823 101 E CB 1.427 31.071 29.700 -0.094 0.000 1.396 101 E HN -0.035 nan 8.360 nan 0.000 0.463 102 W N 0.370 121.660 121.300 -0.017 0.000 2.998 102 W HA 0.509 5.170 4.660 0.002 0.000 0.335 102 W C -1.348 175.156 176.519 -0.025 0.000 1.110 102 W CA -0.362 57.046 57.345 0.105 0.000 1.230 102 W CB 1.191 30.720 29.460 0.115 0.000 1.405 102 W HN 0.351 nan 8.180 nan 0.000 0.493 103 Y N 1.517 122.073 120.300 0.426 0.000 2.545 103 Y HA 0.430 4.981 4.550 0.002 0.000 0.348 103 Y C -0.558 175.632 175.900 0.483 0.000 1.002 103 Y CA -2.018 56.321 58.100 0.398 0.000 1.039 103 Y CB 1.538 40.157 38.460 0.264 0.000 1.271 103 Y HN 0.372 nan 8.280 nan 0.000 0.467 104 F N 2.662 122.944 119.950 0.553 0.000 2.404 104 F HA 0.713 5.241 4.527 0.002 0.000 0.359 104 F C -0.180 175.952 175.800 0.553 0.000 1.134 104 F CA -0.744 57.555 58.000 0.498 0.000 1.160 104 F CB -0.105 39.209 39.000 0.523 0.000 1.186 104 F HN 0.568 nan 8.300 nan 0.000 0.526 105 A N 5.394 128.426 122.820 0.353 0.000 2.306 105 A HA 0.583 4.904 4.320 0.002 0.000 0.314 105 A C -1.181 176.575 177.584 0.286 0.000 1.164 105 A CA -0.715 51.455 52.037 0.222 0.000 0.822 105 A CB 0.787 19.898 19.000 0.186 0.000 1.130 105 A HN 0.869 nan 8.150 nan 0.000 0.496 106 N N 1.172 120.054 118.700 0.302 0.000 2.225 106 N HA 0.500 5.241 4.740 0.002 0.000 0.298 106 N C -1.418 174.246 175.510 0.257 0.000 1.076 106 N CA -0.640 52.637 53.050 0.379 0.000 0.792 106 N CB 1.661 40.363 38.487 0.358 0.000 1.498 106 N HN 0.556 nan 8.380 nan 0.000 0.474 107 N N 1.540 120.355 118.700 0.192 0.000 2.577 107 N HA 0.188 4.929 4.740 0.002 0.000 0.275 107 N C -2.060 173.627 175.510 0.294 0.000 1.091 107 N CA -0.459 52.614 53.050 0.038 0.000 0.843 107 N CB 0.393 38.650 38.487 -0.384 0.000 1.295 107 N HN 0.501 nan 8.380 nan 0.000 0.530 108 Y N 4.798 125.140 120.300 0.069 0.000 2.328 108 Y HA 0.613 5.164 4.550 0.002 0.000 0.337 108 Y C -0.838 175.035 175.900 -0.046 0.000 0.966 108 Y CA -1.039 57.083 58.100 0.037 0.000 1.136 108 Y CB 0.698 39.075 38.460 -0.137 0.000 1.170 108 Y HN 0.371 nan 8.280 nan 0.000 0.470 109 I N 7.675 127.910 120.570 -0.559 0.000 2.404 109 I HA 0.331 4.503 4.170 0.002 0.000 0.293 109 I C -1.452 174.182 176.117 -0.804 0.000 0.992 109 I CA -1.077 59.857 61.300 -0.609 0.000 1.149 109 I CB 1.642 39.514 38.000 -0.213 0.000 1.315 109 I HN 0.631 nan 8.210 nan 0.000 0.446 110 Y N 5.114 124.821 120.300 -0.989 0.000 2.421 110 Y HA 0.524 5.075 4.550 0.002 0.000 0.339 110 Y C -1.630 173.911 175.900 -0.598 0.000 0.996 110 Y CA -0.725 56.951 58.100 -0.707 0.000 1.046 110 Y CB 1.758 39.857 38.460 -0.603 0.000 1.226 110 Y HN 0.521 nan 8.280 nan 0.000 0.445 111 D N 6.152 126.001 120.400 -0.919 0.000 2.542 111 D HA 0.161 4.802 4.640 0.002 0.000 0.252 111 D C 0.329 176.162 176.300 -0.779 0.000 1.222 111 D CA -0.402 53.288 54.000 -0.516 0.000 0.895 111 D CB 1.692 42.540 40.800 0.079 0.000 1.207 111 D HN 0.882 nan 8.370 nan 0.000 0.558 112 M N 2.759 121.935 119.600 -0.707 0.000 2.159 112 M HA 0.084 4.566 4.480 0.002 0.000 0.263 112 M C 0.967 177.173 176.300 -0.157 0.000 1.063 112 M CA 1.816 56.863 55.300 -0.422 0.000 1.110 112 M CB -0.313 32.241 32.600 -0.077 0.000 1.374 112 M HN 0.609 nan 8.290 nan 0.000 0.411 113 G N 0.283 109.049 108.800 -0.057 0.000 2.915 113 G HA2 -0.306 3.655 3.960 0.002 0.000 0.337 113 G HA3 -0.306 3.655 3.960 0.002 0.000 0.337 113 G C -0.008 174.902 174.900 0.016 0.000 1.477 113 G CA 0.044 45.157 45.100 0.022 0.000 0.916 113 G HN 0.611 nan 8.290 nan 0.000 0.550 114 R N 0.370 120.885 120.500 0.026 0.000 2.254 114 R HA 0.116 4.458 4.340 0.002 0.000 0.195 114 R C 0.555 176.865 176.300 0.018 0.000 0.957 114 R CA 1.232 57.343 56.100 0.019 0.000 1.024 114 R CB 0.074 30.383 30.300 0.015 0.000 0.952 114 R HN 0.689 nan 8.270 nan 0.000 0.484 115 N N -0.466 118.247 118.700 0.022 0.000 2.525 115 N HA 0.206 4.947 4.740 0.002 0.000 0.270 115 N C -0.598 174.925 175.510 0.021 0.000 1.321 115 N CA -0.940 52.122 53.050 0.020 0.000 0.797 115 N CB 1.226 39.725 38.487 0.020 0.000 1.529 115 N HN -0.328 nan 8.380 nan 0.000 0.491 116 K N -0.439 119.971 120.400 0.017 0.000 2.442 116 K HA -0.127 4.195 4.320 0.002 0.000 0.198 116 K C 0.151 176.762 176.600 0.019 0.000 1.044 116 K CA 1.052 57.346 56.287 0.012 0.000 0.948 116 K CB -0.066 32.443 32.500 0.015 0.000 0.762 116 K HN 0.534 nan 8.250 nan 0.000 0.472 117 D N -0.470 119.950 120.400 0.034 0.000 2.123 117 D HA -0.058 4.583 4.640 0.002 0.000 0.200 117 D C 1.143 177.512 176.300 0.115 0.000 0.976 117 D CA 0.877 54.910 54.000 0.055 0.000 0.831 117 D CB 0.141 40.967 40.800 0.043 0.000 0.974 117 D HN 0.207 nan 8.370 nan 0.000 0.469 118 G N 0.122 109.002 108.800 0.132 0.000 3.709 118 G HA2 0.129 4.090 3.960 0.002 0.000 0.272 118 G HA3 0.129 4.090 3.960 0.002 0.000 0.272 118 G C 0.045 175.109 174.900 0.273 0.000 1.259 118 G CA -0.395 44.876 45.100 0.285 0.000 1.512 118 G HN 0.057 nan 8.290 nan 0.000 0.625 119 R N -0.026 120.497 120.500 0.039 0.000 2.778 119 R HA 0.631 4.972 4.340 0.002 0.000 0.277 119 R C -0.996 175.000 176.300 -0.506 0.000 0.977 119 R CA -0.717 55.273 56.100 -0.184 0.000 0.950 119 R CB 1.388 31.611 30.300 -0.128 0.000 1.165 119 R HN 0.226 nan 8.270 nan 0.000 0.474 120 Q N 2.025 121.521 119.800 -0.505 0.000 2.289 120 Q HA 0.295 4.636 4.340 0.002 0.000 0.270 120 Q C -1.976 173.875 176.000 -0.248 0.000 1.038 120 Q CA -0.516 54.999 55.803 -0.480 0.000 0.812 120 Q CB 2.303 30.697 28.738 -0.574 0.000 1.300 120 Q HN 0.561 nan 8.270 nan 0.000 0.427 121 S N 2.690 118.361 115.700 -0.048 0.000 2.746 121 S HA 0.529 5.000 4.470 0.002 0.000 0.273 121 S C -1.422 173.344 174.600 0.278 0.000 1.172 121 S CA -0.176 58.121 58.200 0.162 0.000 1.116 121 S CB 1.200 64.575 63.200 0.292 0.000 1.057 121 S HN 0.569 nan 8.310 nan 0.000 0.483 122 T N 4.836 119.481 114.554 0.151 0.000 2.807 122 T HA 0.462 4.813 4.350 0.002 0.000 0.279 122 T C -1.614 173.341 174.700 0.425 0.000 0.993 122 T CA -0.370 61.835 62.100 0.174 0.000 0.970 122 T CB 0.781 69.658 68.868 0.016 0.000 0.950 122 T HN 0.638 nan 8.240 nan 0.000 0.441 123 W N 4.938 126.328 121.300 0.151 0.000 2.393 123 W HA 0.528 5.189 4.660 0.002 0.000 0.315 123 W C -2.052 174.463 176.519 -0.007 0.000 1.009 123 W CA -2.239 55.249 57.345 0.238 0.000 1.313 123 W CB 0.145 29.845 29.460 0.401 0.000 1.269 123 W HN 0.619 nan 8.180 nan 0.000 0.420 124 Y N 6.879 127.421 120.300 0.403 0.000 2.313 124 Y HA 0.479 5.030 4.550 0.002 0.000 0.332 124 Y C 0.914 176.952 175.900 0.231 0.000 1.071 124 Y CA -0.392 57.779 58.100 0.119 0.000 1.169 124 Y CB 1.249 39.556 38.460 -0.254 0.000 1.192 124 Y HN 0.313 nan 8.280 nan 0.000 0.487 125 M N 1.901 121.758 119.600 0.428 0.000 2.433 125 M HA 0.963 5.444 4.480 0.002 0.000 0.290 125 M C -0.649 176.018 176.300 0.611 0.000 1.173 125 M CA -0.529 55.061 55.300 0.483 0.000 0.905 125 M CB 2.580 35.274 32.600 0.156 0.000 1.692 125 M HN 0.719 nan 8.290 nan 0.000 0.462 126 G N 1.539 110.700 108.800 0.601 0.000 2.435 126 G HA2 0.355 4.316 3.960 0.002 0.000 0.228 126 G HA3 0.355 4.316 3.960 0.002 0.000 0.228 126 G C -2.450 172.683 174.900 0.389 0.000 1.198 126 G CA -0.811 44.545 45.100 0.427 0.000 0.948 126 G HN 0.739 nan 8.290 nan 0.000 0.487 127 L N 1.445 122.818 121.223 0.249 0.000 2.322 127 L HA 0.786 5.127 4.340 0.002 0.000 0.281 127 L C 0.183 177.201 176.870 0.246 0.000 1.014 127 L CA -0.006 55.022 54.840 0.314 0.000 0.815 127 L CB 0.761 43.000 42.059 0.301 0.000 1.247 127 L HN 1.060 nan 8.230 nan 0.000 0.421 128 G N 2.097 111.104 108.800 0.345 0.000 2.574 128 G HA2 0.624 4.585 3.960 0.002 0.000 0.299 128 G HA3 0.624 4.585 3.960 0.002 0.000 0.299 128 G C -1.311 173.789 174.900 0.333 0.000 1.298 128 G CA -0.276 44.968 45.100 0.240 0.000 0.952 128 G HN 0.627 nan 8.290 nan 0.000 0.477 129 T N -0.739 113.899 114.554 0.141 0.000 2.787 129 T HA 0.571 4.922 4.350 0.002 0.000 0.297 129 T C -1.975 172.732 174.700 0.012 0.000 1.221 129 T CA -0.639 61.452 62.100 -0.014 0.000 1.006 129 T CB 2.112 70.674 68.868 -0.510 0.000 1.328 129 T HN 0.329 nan 8.240 nan 0.000 0.509 130 D N 1.548 121.943 120.400 -0.008 0.000 2.375 130 D HA 0.567 5.209 4.640 0.002 0.000 0.247 130 D C -0.765 175.482 176.300 -0.089 0.000 1.061 130 D CA -0.162 53.838 54.000 0.001 0.000 0.834 130 D CB 1.753 42.607 40.800 0.091 0.000 1.247 130 D HN 0.340 nan 8.370 nan 0.000 0.489 131 I N 1.403 121.911 120.570 -0.103 0.000 2.460 131 I HA 0.135 4.307 4.170 0.002 0.000 0.298 131 I C 0.106 176.143 176.117 -0.133 0.000 0.989 131 I CA -0.535 60.641 61.300 -0.206 0.000 1.173 131 I CB 1.474 39.335 38.000 -0.231 0.000 1.338 131 I HN 0.092 nan 8.210 nan 0.000 0.456 132 D N 2.989 123.291 120.400 -0.163 0.000 2.454 132 D HA 0.184 4.825 4.640 0.002 0.000 0.225 132 D C 0.833 177.066 176.300 -0.113 0.000 1.081 132 D CA -0.257 53.682 54.000 -0.101 0.000 0.864 132 D CB 0.901 41.654 40.800 -0.080 0.000 1.040 132 D HN 0.639 nan 8.370 nan 0.000 0.517 133 T N 0.363 114.865 114.554 -0.087 0.000 3.148 133 T HA 0.240 4.591 4.350 0.002 0.000 0.253 133 T C 1.628 176.287 174.700 -0.069 0.000 1.134 133 T CA 0.270 62.319 62.100 -0.085 0.000 1.051 133 T CB -0.018 68.804 68.868 -0.076 0.000 0.959 133 T HN 0.506 nan 8.240 nan 0.000 0.525 134 G N 1.161 109.927 108.800 -0.057 0.000 2.228 134 G HA2 -0.271 3.690 3.960 0.002 0.000 0.270 134 G HA3 -0.271 3.690 3.960 0.002 0.000 0.270 134 G C 0.038 174.913 174.900 -0.043 0.000 0.976 134 G CA 0.640 45.713 45.100 -0.045 0.000 0.636 134 G HN 0.624 nan 8.290 nan 0.000 0.542 135 L N 1.229 122.422 121.223 -0.050 0.000 2.416 135 L HA 0.474 4.815 4.340 0.002 0.000 0.262 135 L C -1.363 175.480 176.870 -0.045 0.000 1.093 135 L CA -2.019 52.788 54.840 -0.054 0.000 0.801 135 L CB 1.105 43.122 42.059 -0.071 0.000 1.191 135 L HN -0.075 nan 8.230 nan 0.000 0.459 136 P HA 0.162 nan 4.420 nan 0.000 0.225 136 P C -1.074 176.193 177.300 -0.056 0.000 1.813 136 P CA 0.006 63.081 63.100 -0.043 0.000 1.013 136 P CB -0.019 31.651 31.700 -0.050 0.000 1.961 137 M N -1.793 117.787 119.600 -0.034 0.000 2.924 137 M HA 0.658 5.139 4.480 0.002 0.000 0.271 137 M C -1.488 174.840 176.300 0.047 0.000 1.280 137 M CA -0.761 54.524 55.300 -0.026 0.000 0.813 137 M CB 1.859 34.425 32.600 -0.056 0.000 1.658 137 M HN -0.340 nan 8.290 nan 0.000 0.467 138 S N 1.725 117.494 115.700 0.115 0.000 2.513 138 S HA 0.857 5.328 4.470 0.002 0.000 0.299 138 S C -1.513 173.172 174.600 0.142 0.000 1.087 138 S CA -0.797 57.484 58.200 0.135 0.000 1.012 138 S CB 1.883 65.203 63.200 0.200 0.000 1.044 138 S HN 0.647 nan 8.310 nan 0.000 0.485 139 L N 2.389 123.669 121.223 0.094 0.000 2.505 139 L HA 0.646 4.987 4.340 0.002 0.000 0.266 139 L C -1.300 175.605 176.870 0.058 0.000 0.954 139 L CA -0.115 54.794 54.840 0.115 0.000 0.852 139 L CB 1.747 43.858 42.059 0.088 0.000 1.282 139 L HN 0.728 nan 8.230 nan 0.000 0.403 140 S N 5.642 121.373 115.700 0.052 0.000 2.568 140 S HA 0.818 5.289 4.470 0.002 0.000 0.293 140 S C -0.623 173.984 174.600 0.012 0.000 1.089 140 S CA -0.626 57.577 58.200 0.004 0.000 0.945 140 S CB 2.419 65.584 63.200 -0.059 0.000 1.077 140 S HN 0.641 nan 8.310 nan 0.000 0.485 141 M N 2.716 122.336 119.600 0.034 0.000 2.446 141 M HA 0.519 5.000 4.480 0.002 0.000 0.294 141 M C -1.283 175.044 176.300 0.044 0.000 1.158 141 M CA -0.610 54.723 55.300 0.054 0.000 0.899 141 M CB 2.089 34.869 32.600 0.300 0.000 1.687 141 M HN 0.573 nan 8.290 nan 0.000 0.455 142 N N 1.674 120.336 118.700 -0.064 0.000 2.308 142 N HA 0.628 5.370 4.740 0.002 0.000 0.283 142 N C -1.624 173.808 175.510 -0.129 0.000 1.105 142 N CA -0.603 52.349 53.050 -0.163 0.000 0.840 142 N CB 3.145 41.398 38.487 -0.389 0.000 1.633 142 N HN 0.478 nan 8.380 nan 0.000 0.476 143 V N -0.805 119.047 119.914 -0.103 0.000 2.604 143 V HA 0.720 4.841 4.120 0.002 0.000 0.305 143 V C -1.380 174.719 176.094 0.007 0.000 1.043 143 V CA -0.598 61.818 62.300 0.194 0.000 0.888 143 V CB 0.759 32.804 31.823 0.370 0.000 0.995 143 V HN 0.591 nan 8.190 nan 0.000 0.429 144 Y N 1.979 122.532 120.300 0.422 0.000 2.576 144 Y HA 0.909 5.460 4.550 0.002 0.000 0.346 144 Y C 0.345 176.512 175.900 0.445 0.000 1.018 144 Y CA -0.662 57.688 58.100 0.416 0.000 1.050 144 Y CB 2.215 40.944 38.460 0.448 0.000 1.280 144 Y HN 1.008 nan 8.280 nan 0.000 0.474 145 A N 1.807 124.967 122.820 0.568 0.000 2.330 145 A HA 0.884 5.205 4.320 0.002 0.000 0.329 145 A C -0.966 176.788 177.584 0.283 0.000 1.135 145 A CA -0.823 51.455 52.037 0.402 0.000 0.817 145 A CB 1.481 20.711 19.000 0.383 0.000 1.269 145 A HN 0.792 nan 8.150 nan 0.000 0.469 146 K N 0.190 120.621 120.400 0.052 0.000 2.508 146 K HA 0.598 4.919 4.320 0.002 0.000 0.260 146 K C -2.056 174.312 176.600 -0.386 0.000 0.949 146 K CA -0.585 55.566 56.287 -0.226 0.000 0.834 146 K CB 1.577 33.621 32.500 -0.760 0.000 1.365 146 K HN 0.627 nan 8.250 nan 0.000 0.437 147 Y N 1.683 121.480 120.300 -0.839 0.000 2.341 147 Y HA 0.338 4.889 4.550 0.002 0.000 0.337 147 Y C -1.021 174.422 175.900 -0.761 0.000 1.014 147 Y CA -0.397 56.960 58.100 -1.238 0.000 1.111 147 Y CB 2.131 39.489 38.460 -1.836 0.000 1.194 147 Y HN 0.783 nan 8.280 nan 0.000 0.462 148 Q N 6.045 125.010 119.800 -1.392 0.000 2.325 148 Q HA 0.268 4.610 4.340 0.002 0.000 0.262 148 Q C -0.939 174.533 176.000 -0.881 0.000 0.968 148 Q CA -0.349 54.959 55.803 -0.825 0.000 0.877 148 Q CB 0.591 28.993 28.738 -0.561 0.000 1.253 148 Q HN 0.841 nan 8.270 nan 0.000 0.448 149 W N 1.802 122.928 121.300 -0.289 0.000 3.165 149 W HA 0.250 4.911 4.660 0.002 0.000 0.637 149 W C -0.007 176.432 176.519 -0.134 0.000 2.417 149 W CA -0.090 57.187 57.345 -0.114 0.000 1.021 149 W CB -0.392 29.107 29.460 0.066 0.000 3.008 149 W HN 0.495 nan 8.180 nan 0.000 0.621 150 Q N 1.140 121.054 119.800 0.191 0.000 2.373 150 Q HA 0.070 4.411 4.340 0.002 0.000 0.255 150 Q C -0.081 175.834 176.000 -0.142 0.000 0.980 150 Q CA 0.733 56.534 55.803 -0.003 0.000 0.882 150 Q CB 0.296 29.012 28.738 -0.037 0.000 1.249 150 Q HN 0.259 nan 8.270 nan 0.000 0.438 151 N N 1.298 119.874 118.700 -0.206 0.000 2.679 151 N HA 0.058 4.799 4.740 0.002 0.000 0.240 151 N C -1.266 174.124 175.510 -0.199 0.000 1.537 151 N CA -0.162 52.701 53.050 -0.312 0.000 0.793 151 N CB 0.162 38.570 38.487 -0.133 0.000 1.391 151 N HN 0.723 nan 8.380 nan 0.000 0.524 152 Y N -0.253 120.069 120.300 0.036 0.000 3.396 152 Y HA -0.290 4.262 4.550 0.002 0.000 0.214 152 Y C 1.393 177.314 175.900 0.034 0.000 1.203 152 Y CA 0.851 58.977 58.100 0.044 0.000 1.401 152 Y CB -1.949 36.564 38.460 0.088 0.000 1.409 152 Y HN 0.571 nan 8.280 nan 0.000 0.594 153 G N -1.162 107.684 108.800 0.077 0.000 2.249 153 G HA2 -0.069 3.893 3.960 0.002 0.000 0.273 153 G HA3 -0.069 3.893 3.960 0.002 0.000 0.273 153 G C 0.412 175.343 174.900 0.052 0.000 1.036 153 G CA 0.285 45.418 45.100 0.055 0.000 0.824 153 G HN 1.447 nan 8.290 nan 0.000 0.504 154 A N -0.738 122.109 122.820 0.046 0.000 2.257 154 A HA 0.906 5.227 4.320 0.002 0.000 0.289 154 A C 1.788 179.358 177.584 -0.024 0.000 1.095 154 A CA 0.641 52.687 52.037 0.014 0.000 0.836 154 A CB 0.433 19.438 19.000 0.008 0.000 1.111 154 A HN 1.664 nan 8.150 nan 0.000 0.497 155 A N 0.587 123.383 122.820 -0.040 0.000 2.024 155 A HA -0.147 4.175 4.320 0.002 0.000 0.220 155 A C 1.455 179.001 177.584 -0.064 0.000 1.164 155 A CA 1.787 53.797 52.037 -0.044 0.000 0.643 155 A CB -0.681 18.293 19.000 -0.044 0.000 0.806 155 A HN 0.960 nan 8.150 nan 0.000 0.451 156 N N 0.433 119.082 118.700 -0.085 0.000 2.322 156 N HA 0.023 4.764 4.740 0.002 0.000 0.216 156 N C -0.349 175.058 175.510 -0.172 0.000 1.144 156 N CA -0.036 52.940 53.050 -0.124 0.000 0.830 156 N CB -0.252 38.157 38.487 -0.129 0.000 1.034 156 N HN 0.549 nan 8.380 nan 0.000 0.484 157 E N 0.806 120.926 120.200 -0.133 0.000 2.383 157 E HA 0.093 4.445 4.350 0.002 0.000 0.264 157 E C -0.442 176.037 176.600 -0.202 0.000 1.050 157 E CA -0.382 55.927 56.400 -0.153 0.000 0.896 157 E CB 0.224 29.880 29.700 -0.073 0.000 0.982 157 E HN 0.282 nan 8.360 nan 0.000 0.424 158 N N 2.737 121.261 118.700 -0.293 0.000 2.607 158 N HA -0.260 4.481 4.740 0.002 0.000 0.285 158 N C -1.431 173.850 175.510 -0.383 0.000 1.151 158 N CA 1.349 54.194 53.050 -0.342 0.000 0.749 158 N CB -0.862 37.597 38.487 -0.045 0.000 0.923 158 N HN 0.545 nan 8.380 nan 0.000 0.552 159 E N -1.402 118.291 120.200 -0.843 0.000 2.382 159 E HA 0.202 4.554 4.350 0.002 0.000 0.280 159 E C -1.606 174.564 176.600 -0.716 0.000 1.161 159 E CA -1.044 55.081 56.400 -0.459 0.000 0.905 159 E CB 0.267 29.847 29.700 -0.200 0.000 1.268 159 E HN 0.157 nan 8.360 nan 0.000 0.426 160 W N 1.556 122.728 121.300 -0.213 0.000 2.388 160 W HA 0.440 5.101 4.660 0.002 0.000 0.308 160 W C -0.390 175.960 176.519 -0.280 0.000 1.263 160 W CA 0.718 57.943 57.345 -0.200 0.000 1.286 160 W CB 1.011 30.426 29.460 -0.075 0.000 1.294 160 W HN 0.453 nan 8.180 nan 0.000 0.493 161 D N 2.440 122.711 120.400 -0.215 0.000 2.863 161 D HA 0.504 5.145 4.640 0.002 0.000 0.245 161 D C 0.281 176.381 176.300 -0.333 0.000 1.211 161 D CA 0.287 54.141 54.000 -0.243 0.000 0.888 161 D CB 1.200 41.855 40.800 -0.242 0.000 1.483 161 D HN 0.631 nan 8.370 nan 0.000 0.533 162 G N 1.470 110.025 108.800 -0.408 0.000 2.916 162 G HA2 -0.119 3.843 3.960 0.002 0.000 0.533 162 G HA3 -0.119 3.843 3.960 0.002 0.000 0.533 162 G C -1.168 173.259 174.900 -0.788 0.000 1.516 162 G CA -0.211 44.590 45.100 -0.499 0.000 0.944 162 G HN 0.421 nan 8.290 nan 0.000 0.555 163 Y N -0.733 119.324 120.300 -0.405 0.000 2.602 163 Y HA 0.859 5.410 4.550 0.002 0.000 0.342 163 Y C 0.669 176.335 175.900 -0.389 0.000 1.029 163 Y CA -0.810 57.024 58.100 -0.443 0.000 1.080 163 Y CB 2.165 40.094 38.460 -0.885 0.000 1.284 163 Y HN 0.860 nan 8.280 nan 0.000 0.485 164 R N 1.389 122.016 120.500 0.212 0.000 2.604 164 R HA 0.555 4.896 4.340 0.002 0.000 0.281 164 R C -2.418 174.336 176.300 0.758 0.000 1.020 164 R CA -0.601 55.737 56.100 0.397 0.000 0.899 164 R CB 1.413 31.686 30.300 -0.045 0.000 1.205 164 R HN 0.649 nan 8.270 nan 0.000 0.450 165 F N 4.073 124.470 119.950 0.745 0.000 2.426 165 F HA 0.483 5.011 4.527 0.002 0.000 0.348 165 F C -1.067 175.060 175.800 0.544 0.000 1.124 165 F CA -0.659 57.708 58.000 0.612 0.000 1.008 165 F CB 1.300 40.617 39.000 0.529 0.000 1.139 165 F HN 0.429 nan 8.300 nan 0.000 0.452 166 K N 8.339 128.569 120.400 -0.283 0.000 2.323 166 K HA 0.549 4.870 4.320 0.002 0.000 0.259 166 K C -1.787 174.485 176.600 -0.547 0.000 0.947 166 K CA -0.735 55.408 56.287 -0.240 0.000 0.819 166 K CB 1.601 34.151 32.500 0.084 0.000 1.109 166 K HN 0.884 nan 8.250 nan 0.000 0.429 167 I N 4.679 125.040 120.570 -0.349 0.000 2.466 167 I HA 0.390 4.562 4.170 0.002 0.000 0.289 167 I C -1.581 174.461 176.117 -0.125 0.000 1.026 167 I CA -0.612 60.569 61.300 -0.199 0.000 1.078 167 I CB 1.205 39.220 38.000 0.025 0.000 1.249 167 I HN 0.673 nan 8.210 nan 0.000 0.429 168 K N 6.237 126.569 120.400 -0.113 0.000 2.469 168 K HA 0.620 4.941 4.320 0.002 0.000 0.254 168 K C -1.958 174.595 176.600 -0.078 0.000 0.939 168 K CA -0.765 55.397 56.287 -0.209 0.000 0.812 168 K CB 2.032 34.427 32.500 -0.175 0.000 1.301 168 K HN 0.492 nan 8.250 nan 0.000 0.433 169 Y N -0.579 119.746 120.300 0.042 0.000 2.562 169 Y HA 0.706 5.258 4.550 0.002 0.000 0.345 169 Y C -1.637 174.312 175.900 0.080 0.000 1.045 169 Y CA -1.823 56.313 58.100 0.059 0.000 1.028 169 Y CB 1.300 39.805 38.460 0.075 0.000 1.297 169 Y HN 0.614 nan 8.280 nan 0.000 0.463 170 F N 2.375 122.416 119.950 0.152 0.000 2.493 170 F HA 0.794 5.322 4.527 0.002 0.000 0.329 170 F C -1.722 174.128 175.800 0.085 0.000 1.126 170 F CA -1.552 56.473 58.000 0.041 0.000 0.937 170 F CB 1.731 40.683 39.000 -0.079 0.000 1.146 170 F HN 0.408 nan 8.300 nan 0.000 0.442 171 V N 7.524 127.017 119.914 -0.701 0.000 2.398 171 V HA 0.331 4.453 4.120 0.002 0.000 0.282 171 V C -2.390 173.331 176.094 -0.622 0.000 1.014 171 V CA -1.788 60.210 62.300 -0.503 0.000 0.838 171 V CB 1.275 33.031 31.823 -0.112 0.000 1.018 171 V HN 0.626 nan 8.190 nan 0.000 0.432 172 P HA 0.283 nan 4.420 nan 0.000 0.265 172 P C 0.422 177.590 177.300 -0.221 0.000 1.193 172 P CA 0.464 63.336 63.100 -0.379 0.000 0.765 172 P CB 1.156 32.738 31.700 -0.196 0.000 0.823 173 I N 0.749 121.220 120.570 -0.165 0.000 3.904 173 I HA 0.138 4.310 4.170 0.002 0.000 0.235 173 I C 1.063 177.112 176.117 -0.113 0.000 1.062 173 I CA 0.794 62.015 61.300 -0.133 0.000 1.574 173 I CB -0.021 37.906 38.000 -0.122 0.000 1.503 173 I HN 0.420 nan 8.210 nan 0.000 0.463 174 T N -3.216 111.271 114.554 -0.112 0.000 2.637 174 T HA 0.303 4.654 4.350 0.002 0.000 0.303 174 T C -1.759 172.879 174.700 -0.104 0.000 1.288 174 T CA -0.856 61.184 62.100 -0.100 0.000 1.040 174 T CB 1.622 70.425 68.868 -0.108 0.000 1.644 174 T HN -0.145 nan 8.240 nan 0.000 0.480 175 D N 1.837 122.182 120.400 -0.093 0.000 2.373 175 D HA 0.476 5.118 4.640 0.002 0.000 0.227 175 D C -0.874 175.357 176.300 -0.115 0.000 1.091 175 D CA -0.361 53.586 54.000 -0.089 0.000 0.840 175 D CB 1.480 42.252 40.800 -0.047 0.000 1.060 175 D HN 0.543 nan 8.370 nan 0.000 0.502 176 L N 3.586 124.709 121.223 -0.168 0.000 2.356 176 L HA 0.285 4.627 4.340 0.002 0.000 0.277 176 L C -0.700 176.113 176.870 -0.095 0.000 0.996 176 L CA -0.363 54.306 54.840 -0.285 0.000 0.822 176 L CB 1.005 42.757 42.059 -0.512 0.000 1.256 176 L HN 0.577 nan 8.230 nan 0.000 0.413 177 W N 5.507 126.816 121.300 0.014 0.000 5.121 177 W HA -0.182 4.479 4.660 0.002 0.000 0.372 177 W C 1.246 177.853 176.519 0.146 0.000 1.394 177 W CA 1.095 58.482 57.345 0.069 0.000 0.885 177 W CB -2.238 27.277 29.460 0.092 0.000 2.520 177 W HN 1.046 nan 8.180 nan 0.000 1.455 178 G N -1.864 107.097 108.800 0.268 0.000 2.234 178 G HA2 -0.098 3.863 3.960 0.002 0.000 0.260 178 G HA3 -0.098 3.863 3.960 0.002 0.000 0.260 178 G C 0.728 175.698 174.900 0.117 0.000 0.987 178 G CA 0.656 45.906 45.100 0.251 0.000 0.625 178 G HN 1.221 nan 8.290 nan 0.000 0.532 179 G N -1.108 107.581 108.800 -0.186 0.000 2.887 179 G HA2 0.634 4.596 3.960 0.002 0.000 0.277 179 G HA3 0.634 4.596 3.960 0.002 0.000 0.277 179 G C -0.510 174.206 174.900 -0.307 0.000 1.346 179 G CA -0.467 44.225 45.100 -0.680 0.000 1.058 179 G HN 0.408 nan 8.290 nan 0.000 0.535 180 Q N -0.412 119.225 119.800 -0.272 0.000 2.333 180 Q HA 0.423 4.764 4.340 0.002 0.000 0.265 180 Q C -1.124 174.802 176.000 -0.123 0.000 0.989 180 Q CA -0.651 55.063 55.803 -0.147 0.000 0.842 180 Q CB 2.552 31.236 28.738 -0.090 0.000 1.262 180 Q HN 0.355 nan 8.270 nan 0.000 0.451 181 L N 2.455 123.605 121.223 -0.122 0.000 2.350 181 L HA 0.528 4.869 4.340 0.002 0.000 0.275 181 L C -0.613 176.212 176.870 -0.075 0.000 1.099 181 L CA 0.462 55.241 54.840 -0.101 0.000 0.808 181 L CB 1.280 43.249 42.059 -0.150 0.000 1.149 181 L HN 0.766 nan 8.230 nan 0.000 0.442 182 S N 3.162 118.839 115.700 -0.038 0.000 2.638 182 S HA 0.571 5.042 4.470 0.002 0.000 0.274 182 S C -1.339 173.265 174.600 0.006 0.000 1.157 182 S CA -0.744 57.416 58.200 -0.066 0.000 0.826 182 S CB 1.167 64.342 63.200 -0.041 0.000 1.139 182 S HN 0.621 nan 8.310 nan 0.000 0.474 183 Y N 0.700 120.888 120.300 -0.187 0.000 2.361 183 Y HA 0.771 5.322 4.550 0.002 0.000 0.337 183 Y C -1.504 174.373 175.900 -0.038 0.000 0.965 183 Y CA -1.024 57.025 58.100 -0.084 0.000 1.091 183 Y CB 1.041 39.458 38.460 -0.072 0.000 1.182 183 Y HN 0.789 nan 8.280 nan 0.000 0.450 184 I N 5.781 125.949 120.570 -0.670 0.000 2.465 184 I HA 0.682 4.853 4.170 0.002 0.000 0.291 184 I C -0.090 175.501 176.117 -0.878 0.000 1.014 184 I CA -0.931 60.077 61.300 -0.486 0.000 1.093 184 I CB 2.152 40.041 38.000 -0.185 0.000 1.267 184 I HN 0.855 nan 8.210 nan 0.000 0.431 185 G N 5.764 114.134 108.800 -0.717 0.000 2.638 185 G HA2 0.814 4.775 3.960 0.002 0.000 0.302 185 G HA3 0.814 4.775 3.960 0.002 0.000 0.302 185 G C -1.428 172.878 174.900 -0.989 0.000 1.365 185 G CA -0.429 44.109 45.100 -0.936 0.000 0.987 185 G HN 0.519 nan 8.290 nan 0.000 0.495 186 F N -1.087 118.400 119.950 -0.771 0.000 2.665 186 F HA 0.838 5.366 4.527 0.002 0.000 0.308 186 F C -0.740 174.793 175.800 -0.446 0.000 1.112 186 F CA -1.275 56.368 58.000 -0.595 0.000 0.972 186 F CB 1.626 40.355 39.000 -0.452 0.000 1.295 186 F HN 0.453 nan 8.300 nan 0.000 0.440 187 T N 1.625 116.122 114.554 -0.095 0.000 2.916 187 T HA 0.418 4.770 4.350 0.002 0.000 0.298 187 T C -1.365 173.222 174.700 -0.190 0.000 1.031 187 T CA -0.923 61.048 62.100 -0.214 0.000 0.993 187 T CB 1.686 70.370 68.868 -0.306 0.000 1.045 187 T HN 0.715 nan 8.240 nan 0.000 0.454 188 N N 1.585 120.139 118.700 -0.242 0.000 2.476 188 N HA 0.507 5.248 4.740 0.002 0.000 0.257 188 N C -1.376 174.044 175.510 -0.149 0.000 0.970 188 N CA -0.470 52.519 53.050 -0.103 0.000 0.938 188 N CB 0.881 39.353 38.487 -0.024 0.000 1.144 188 N HN 0.377 nan 8.380 nan 0.000 0.500 189 F N 1.301 121.416 119.950 0.275 0.000 2.404 189 F HA 0.359 4.887 4.527 0.002 0.000 0.354 189 F C 0.180 176.295 175.800 0.525 0.000 1.122 189 F CA -0.677 57.565 58.000 0.403 0.000 1.080 189 F CB 1.025 40.322 39.000 0.495 0.000 1.131 189 F HN 0.232 nan 8.300 nan 0.000 0.471 190 D N 3.147 123.908 120.400 0.602 0.000 2.362 190 D HA 0.433 5.074 4.640 0.002 0.000 0.247 190 D C -0.922 175.733 176.300 0.592 0.000 1.050 190 D CA -0.117 54.183 54.000 0.500 0.000 0.839 190 D CB 2.108 43.104 40.800 0.327 0.000 1.283 190 D HN 0.619 nan 8.370 nan 0.000 0.477 191 W N -0.547 120.956 121.300 0.339 0.000 3.005 191 W HA 0.487 5.149 4.660 0.002 0.000 0.343 191 W C 0.512 177.225 176.519 0.324 0.000 1.243 191 W CA -0.792 56.726 57.345 0.287 0.000 1.186 191 W CB 0.408 30.022 29.460 0.256 0.000 1.453 191 W HN 0.580 nan 8.180 nan 0.000 0.575 192 G N 0.687 109.666 108.800 0.299 0.000 2.155 192 G HA2 -0.231 3.731 3.960 0.002 0.000 0.257 192 G HA3 -0.231 3.731 3.960 0.002 0.000 0.257 192 G C 0.308 175.250 174.900 0.070 0.000 0.983 192 G CA 0.479 45.710 45.100 0.219 0.000 0.676 192 G HN 1.126 nan 8.290 nan 0.000 0.528 193 S N 0.082 115.806 115.700 0.040 0.000 2.600 193 S HA 0.427 4.899 4.470 0.002 0.000 0.265 193 S C 1.420 176.026 174.600 0.010 0.000 1.325 193 S CA 0.606 58.797 58.200 -0.016 0.000 1.002 193 S CB 0.752 63.953 63.200 0.001 0.000 0.921 193 S HN 0.536 nan 8.310 nan 0.000 0.554 194 D N 2.239 122.626 120.400 -0.021 0.000 2.369 194 D HA 0.088 4.730 4.640 0.002 0.000 0.211 194 D C 0.953 177.241 176.300 -0.019 0.000 1.077 194 D CA -0.138 53.858 54.000 -0.007 0.000 0.842 194 D CB -0.198 40.593 40.800 -0.014 0.000 0.947 194 D HN 0.373 nan 8.370 nan 0.000 0.509 195 L N 0.062 121.262 121.223 -0.037 0.000 2.444 195 L HA 0.215 4.557 4.340 0.002 0.000 0.251 195 L C 2.067 178.910 176.870 -0.044 0.000 1.247 195 L CA 1.214 56.019 54.840 -0.058 0.000 0.825 195 L CB 0.108 42.114 42.059 -0.088 0.000 1.129 195 L HN 0.348 nan 8.230 nan 0.000 0.527 196 G N -0.303 108.455 108.800 -0.071 0.000 3.163 196 G HA2 -0.372 3.590 3.960 0.002 0.000 0.227 196 G HA3 -0.372 3.590 3.960 0.002 0.000 0.227 196 G C 0.841 175.729 174.900 -0.019 0.000 1.300 196 G CA 0.566 45.638 45.100 -0.047 0.000 0.867 196 G HN 0.662 nan 8.290 nan 0.000 0.533 197 D N 1.118 121.515 120.400 -0.006 0.000 2.091 197 D HA 0.059 4.701 4.640 0.002 0.000 0.199 197 D C 1.850 178.147 176.300 -0.005 0.000 0.980 197 D CA 1.434 55.437 54.000 0.005 0.000 0.831 197 D CB -0.396 40.413 40.800 0.015 0.000 0.987 197 D HN 0.451 nan 8.370 nan 0.000 0.460 198 D N 0.041 120.432 120.400 -0.014 0.000 2.355 198 D HA 0.054 4.695 4.640 0.002 0.000 0.218 198 D C 0.548 176.833 176.300 -0.024 0.000 1.004 198 D CA 0.278 54.267 54.000 -0.018 0.000 0.880 198 D CB 0.187 40.973 40.800 -0.023 0.000 0.911 198 D HN -0.021 nan 8.370 nan 0.000 0.528 199 S N -0.673 115.005 115.700 -0.036 0.000 2.694 199 S HA 0.632 5.103 4.470 0.002 0.000 0.278 199 S C 0.909 175.498 174.600 -0.019 0.000 1.152 199 S CA -0.602 57.573 58.200 -0.042 0.000 1.010 199 S CB 1.435 64.583 63.200 -0.088 0.000 1.104 199 S HN 0.197 nan 8.310 nan 0.000 0.547 200 G N 0.329 109.125 108.800 -0.007 0.000 2.714 200 G HA2 0.432 4.393 3.960 0.002 0.000 0.197 200 G HA3 0.432 4.393 3.960 0.002 0.000 0.197 200 G C -0.661 174.244 174.900 0.008 0.000 1.449 200 G CA -0.484 44.620 45.100 0.007 0.000 1.065 200 G HN 0.574 nan 8.290 nan 0.000 0.575 201 N N -0.837 117.872 118.700 0.015 0.000 2.402 201 N HA 0.649 5.390 4.740 0.002 0.000 0.294 201 N C -0.041 175.480 175.510 0.017 0.000 1.203 201 N CA -0.286 52.772 53.050 0.013 0.000 0.838 201 N CB 1.899 40.392 38.487 0.009 0.000 1.306 201 N HN 0.655 nan 8.380 nan 0.000 0.510 202 A N -0.003 122.821 122.820 0.007 0.000 2.247 202 A HA 0.515 4.837 4.320 0.002 0.000 0.313 202 A C 1.421 178.993 177.584 -0.020 0.000 1.109 202 A CA -0.539 51.493 52.037 -0.008 0.000 0.890 202 A CB -0.011 18.969 19.000 -0.033 0.000 1.239 202 A HN 0.678 nan 8.150 nan 0.000 0.506 203 I N -0.090 120.455 120.570 -0.041 0.000 2.335 203 I HA -0.240 3.931 4.170 0.002 0.000 0.251 203 I C 1.922 178.018 176.117 -0.035 0.000 1.129 203 I CA 1.291 62.569 61.300 -0.036 0.000 1.402 203 I CB -0.420 37.547 38.000 -0.057 0.000 1.069 203 I HN 0.654 nan 8.210 nan 0.000 0.424 204 N N 0.953 119.624 118.700 -0.048 0.000 2.258 204 N HA -0.167 4.575 4.740 0.002 0.000 0.187 204 N C 1.581 177.079 175.510 -0.020 0.000 1.012 204 N CA 1.682 54.708 53.050 -0.039 0.000 0.870 204 N CB -0.109 38.349 38.487 -0.049 0.000 0.977 204 N HN 0.567 nan 8.380 nan 0.000 0.434 205 G N -0.348 108.444 108.800 -0.014 0.000 2.213 205 G HA2 -0.255 3.706 3.960 0.002 0.000 0.236 205 G HA3 -0.255 3.706 3.960 0.002 0.000 0.236 205 G C 0.326 175.226 174.900 0.000 0.000 0.991 205 G CA 0.326 45.423 45.100 -0.004 0.000 0.629 205 G HN 0.484 nan 8.290 nan 0.000 0.517 206 I N -1.107 119.461 120.570 -0.003 0.000 2.566 206 I HA 0.680 4.851 4.170 0.002 0.000 0.303 206 I C 0.485 176.605 176.117 0.005 0.000 0.983 206 I CA -1.237 60.065 61.300 0.004 0.000 1.235 206 I CB 0.941 38.943 38.000 0.003 0.000 1.386 206 I HN -0.107 nan 8.210 nan 0.000 0.494 207 K N 2.842 123.248 120.400 0.009 0.000 2.469 207 K HA 0.021 4.343 4.320 0.002 0.000 0.274 207 K C 1.244 177.848 176.600 0.006 0.000 0.983 207 K CA 0.706 56.996 56.287 0.005 0.000 0.974 207 K CB 0.721 33.223 32.500 0.004 0.000 0.913 207 K HN 0.883 nan 8.250 nan 0.000 0.493 208 T N 0.152 114.706 114.554 0.000 0.000 2.809 208 T HA -0.010 4.342 4.350 0.002 0.000 0.260 208 T C 0.948 175.614 174.700 -0.058 0.000 1.039 208 T CA 0.443 62.556 62.100 0.021 0.000 1.141 208 T CB 0.257 69.155 68.868 0.050 0.000 0.869 208 T HN 0.313 nan 8.240 nan 0.000 0.437 209 R N 0.836 121.246 120.500 -0.151 0.000 2.705 209 R HA 0.732 5.073 4.340 0.002 0.000 0.246 209 R C -0.505 175.730 176.300 -0.108 0.000 1.142 209 R CA -0.424 55.528 56.100 -0.247 0.000 1.114 209 R CB 0.553 30.652 30.300 -0.335 0.000 1.256 209 R HN 0.229 nan 8.270 nan 0.000 0.536 210 T N 0.038 114.535 114.554 -0.096 0.000 2.893 210 T HA 0.267 4.618 4.350 0.002 0.000 0.293 210 T C 0.863 175.582 174.700 0.031 0.000 1.027 210 T CA -0.592 61.508 62.100 -0.000 0.000 0.988 210 T CB 1.611 70.504 68.868 0.043 0.000 1.043 210 T HN 0.458 nan 8.240 nan 0.000 0.461 211 N N 1.254 119.998 118.700 0.074 0.000 2.396 211 N HA -0.025 4.717 4.740 0.002 0.000 0.180 211 N C 0.370 175.977 175.510 0.161 0.000 1.028 211 N CA 0.536 53.647 53.050 0.101 0.000 0.893 211 N CB 0.178 38.738 38.487 0.122 0.000 0.967 211 N HN 0.623 nan 8.380 nan 0.000 0.440 212 N N -1.802 117.017 118.700 0.199 0.000 2.831 212 N HA 0.545 5.287 4.740 0.002 0.000 0.276 212 N C -1.396 174.275 175.510 0.269 0.000 1.416 212 N CA -0.788 52.429 53.050 0.279 0.000 0.799 212 N CB 2.053 40.745 38.487 0.342 0.000 1.554 212 N HN -0.207 nan 8.380 nan 0.000 0.541 213 S N -1.358 114.532 115.700 0.318 0.000 2.614 213 S HA 0.534 5.006 4.470 0.002 0.000 0.280 213 S C -2.239 172.521 174.600 0.266 0.000 1.111 213 S CA -0.829 57.545 58.200 0.289 0.000 0.847 213 S CB 0.279 63.619 63.200 0.234 0.000 1.079 213 S HN 0.567 nan 8.310 nan 0.000 0.452 214 I N 2.136 122.828 120.570 0.203 0.000 2.619 214 I HA 0.761 4.933 4.170 0.002 0.000 0.292 214 I C -0.431 175.638 176.117 -0.079 0.000 1.100 214 I CA -0.884 60.435 61.300 0.032 0.000 1.043 214 I CB 2.131 40.147 38.000 0.026 0.000 1.239 214 I HN 0.767 nan 8.210 nan 0.000 0.420 215 A N 3.591 126.276 122.820 -0.225 0.000 2.411 215 A HA 0.673 4.994 4.320 0.002 0.000 0.285 215 A C -0.862 176.484 177.584 -0.396 0.000 1.129 215 A CA -0.447 51.340 52.037 -0.416 0.000 0.736 215 A CB 1.624 20.436 19.000 -0.313 0.000 1.186 215 A HN 0.554 nan 8.150 nan 0.000 0.445 216 S N 1.696 117.134 115.700 -0.436 0.000 2.449 216 S HA 0.732 5.204 4.470 0.002 0.000 0.310 216 S C -0.187 174.129 174.600 -0.474 0.000 1.096 216 S CA -0.256 57.710 58.200 -0.391 0.000 1.095 216 S CB 0.821 63.892 63.200 -0.214 0.000 1.007 216 S HN 0.726 nan 8.310 nan 0.000 0.474 217 S N 3.873 119.139 115.700 -0.723 0.000 2.537 217 S HA 0.584 5.055 4.470 0.002 0.000 0.301 217 S C -1.269 172.737 174.600 -0.990 0.000 1.092 217 S CA -0.735 56.972 58.200 -0.821 0.000 1.048 217 S CB 0.804 63.196 63.200 -1.347 0.000 1.053 217 S HN 0.767 nan 8.310 nan 0.000 0.501 218 H N 1.677 120.588 119.070 -0.266 0.000 2.924 218 H HA 0.462 5.020 4.556 0.002 0.000 0.333 218 H C -1.038 174.205 175.328 -0.142 0.000 0.979 218 H CA -0.305 55.663 56.048 -0.133 0.000 1.326 218 H CB 1.054 30.922 29.762 0.177 0.000 1.600 218 H HN 0.426 nan 8.280 nan 0.000 0.520 219 I N 3.889 124.314 120.570 -0.242 0.000 2.465 219 I HA 0.142 4.313 4.170 0.002 0.000 0.291 219 I C -0.725 175.358 176.117 -0.056 0.000 1.014 219 I CA -0.932 60.286 61.300 -0.137 0.000 1.093 219 I CB 2.491 40.373 38.000 -0.196 0.000 1.267 219 I HN 0.153 nan 8.210 nan 0.000 0.431 220 L N 6.253 127.513 121.223 0.062 0.000 2.294 220 L HA 0.720 5.061 4.340 0.002 0.000 0.283 220 L C -0.243 176.674 176.870 0.079 0.000 1.015 220 L CA -0.256 54.643 54.840 0.098 0.000 0.831 220 L CB 1.094 43.215 42.059 0.103 0.000 1.217 220 L HN 0.705 nan 8.230 nan 0.000 0.420 221 A N 5.522 128.381 122.820 0.064 0.000 2.342 221 A HA 0.670 4.991 4.320 0.002 0.000 0.323 221 A C -1.298 176.341 177.584 0.092 0.000 1.125 221 A CA -0.538 51.555 52.037 0.093 0.000 0.785 221 A CB 1.080 20.116 19.000 0.059 0.000 1.221 221 A HN 0.670 nan 8.150 nan 0.000 0.463 222 L N 3.288 124.615 121.223 0.173 0.000 2.287 222 L HA 0.409 4.750 4.340 0.002 0.000 0.287 222 L C -0.911 176.077 176.870 0.197 0.000 1.022 222 L CA -0.506 54.422 54.840 0.146 0.000 0.814 222 L CB 0.961 43.173 42.059 0.255 0.000 1.217 222 L HN 0.748 nan 8.230 nan 0.000 0.420 223 N N 4.235 122.935 118.700 -0.000 0.000 2.354 223 N HA 0.378 5.119 4.740 0.002 0.000 0.287 223 N C -1.380 174.050 175.510 -0.133 0.000 1.016 223 N CA -0.368 52.706 53.050 0.040 0.000 0.871 223 N CB 2.231 40.714 38.487 -0.006 0.000 1.299 223 N HN 0.372 nan 8.380 nan 0.000 0.482 224 Y N -0.085 120.337 120.300 0.204 0.000 2.699 224 Y HA 0.125 4.677 4.550 0.002 0.000 0.326 224 Y C 1.648 177.597 175.900 0.082 0.000 1.141 224 Y CA -0.733 57.471 58.100 0.173 0.000 1.246 224 Y CB 0.556 39.174 38.460 0.264 0.000 1.426 224 Y HN 0.420 nan 8.280 nan 0.000 0.559 225 D N -0.863 119.678 120.400 0.237 0.000 2.172 225 D HA -0.229 4.412 4.640 0.002 0.000 0.196 225 D C 1.179 177.329 176.300 -0.250 0.000 0.999 225 D CA 2.289 56.291 54.000 0.004 0.000 0.856 225 D CB 0.175 40.997 40.800 0.035 0.000 0.934 225 D HN 0.603 nan 8.370 nan 0.000 0.453 226 H N -3.441 115.656 119.070 0.043 0.000 2.312 226 H HA 0.121 4.678 4.556 0.002 0.000 0.215 226 H C 0.033 175.094 175.328 -0.444 0.000 0.870 226 H CA -0.175 55.617 56.048 -0.426 0.000 0.982 226 H CB -0.333 28.823 29.762 -1.011 0.000 1.330 226 H HN 0.029 nan 8.280 nan 0.000 0.399 227 W N 3.774 125.118 121.300 0.073 0.000 2.313 227 W HA 0.333 4.995 4.660 0.002 0.000 0.328 227 W C 0.692 177.296 176.519 0.143 0.000 1.197 227 W CA 0.094 57.435 57.345 -0.006 0.000 1.235 227 W CB 0.607 30.068 29.460 0.002 0.000 1.158 227 W HN 0.163 nan 8.180 nan 0.000 0.578 228 H N 0.044 119.197 119.070 0.139 0.000 3.012 228 H HA 0.461 5.018 4.556 0.002 0.000 0.367 228 H C -1.902 173.336 175.328 -0.150 0.000 1.211 228 H CA -1.303 54.838 56.048 0.156 0.000 1.139 228 H CB 1.284 31.105 29.762 0.098 0.000 1.838 228 H HN 0.441 nan 8.280 nan 0.000 0.550 229 Y N 0.178 120.690 120.300 0.353 0.000 2.442 229 Y HA 0.516 5.067 4.550 0.002 0.000 0.344 229 Y C -0.388 175.652 175.900 0.232 0.000 0.976 229 Y CA -0.756 57.498 58.100 0.258 0.000 1.040 229 Y CB 2.650 41.253 38.460 0.239 0.000 1.228 229 Y HN 0.632 nan 8.280 nan 0.000 0.451 230 S N 1.700 117.588 115.700 0.314 0.000 2.547 230 S HA 0.672 5.144 4.470 0.002 0.000 0.281 230 S C -1.112 173.599 174.600 0.185 0.000 1.118 230 S CA -0.823 57.507 58.200 0.218 0.000 0.947 230 S CB 1.860 65.159 63.200 0.164 0.000 1.053 230 S HN 0.329 nan 8.310 nan 0.000 0.482 231 V N 3.021 123.027 119.914 0.153 0.000 2.435 231 V HA 0.559 4.680 4.120 0.002 0.000 0.290 231 V C -0.563 175.613 176.094 0.137 0.000 1.030 231 V CA -0.550 61.835 62.300 0.143 0.000 0.881 231 V CB 1.602 33.493 31.823 0.115 0.000 0.983 231 V HN 0.708 nan 8.190 nan 0.000 0.445 232 V N 4.031 124.056 119.914 0.185 0.000 2.444 232 V HA 0.743 4.864 4.120 0.002 0.000 0.294 232 V C 0.229 176.494 176.094 0.285 0.000 1.022 232 V CA -0.616 61.806 62.300 0.203 0.000 0.850 232 V CB 1.656 33.602 31.823 0.204 0.000 0.992 232 V HN 0.964 nan 8.190 nan 0.000 0.426 233 A N 5.409 128.388 122.820 0.266 0.000 2.292 233 A HA 0.887 5.208 4.320 0.002 0.000 0.319 233 A C -0.142 177.734 177.584 0.486 0.000 1.206 233 A CA -0.614 51.657 52.037 0.389 0.000 0.835 233 A CB 0.789 19.956 19.000 0.278 0.000 1.164 233 A HN 0.860 nan 8.150 nan 0.000 0.505 234 R N 2.031 122.829 120.500 0.497 0.000 2.574 234 R HA 0.498 4.840 4.340 0.002 0.000 0.288 234 R C -2.253 173.862 176.300 -0.309 0.000 1.004 234 R CA -0.495 55.597 56.100 -0.012 0.000 0.895 234 R CB 1.366 31.530 30.300 -0.225 0.000 1.191 234 R HN 0.766 nan 8.270 nan 0.000 0.444 235 Y N 4.601 124.371 120.300 -0.883 0.000 2.364 235 Y HA 0.513 5.064 4.550 0.002 0.000 0.340 235 Y C -1.315 174.167 175.900 -0.697 0.000 0.975 235 Y CA -0.488 56.996 58.100 -1.026 0.000 1.089 235 Y CB 1.261 38.801 38.460 -1.533 0.000 1.192 235 Y HN 0.497 nan 8.280 nan 0.000 0.454 236 W N 5.651 126.379 121.300 -0.954 0.000 2.689 236 W HA 0.273 4.934 4.660 0.002 0.000 0.340 236 W C -0.773 175.289 176.519 -0.761 0.000 1.060 236 W CA -0.780 56.177 57.345 -0.647 0.000 1.218 236 W CB 1.781 30.945 29.460 -0.494 0.000 1.410 236 W HN 0.513 nan 8.180 nan 0.000 0.528 237 H N 3.571 122.536 119.070 -0.175 0.000 2.887 237 H HA 0.108 4.665 4.556 0.002 0.000 0.300 237 H C -0.514 174.832 175.328 0.031 0.000 1.038 237 H CA -0.012 55.992 56.048 -0.074 0.000 1.352 237 H CB 0.463 30.275 29.762 0.082 0.000 1.473 237 H HN 0.533 nan 8.280 nan 0.000 0.503 238 D N 3.087 123.345 120.400 -0.237 0.000 2.778 238 D HA -0.121 4.520 4.640 0.002 0.000 0.246 238 D C 0.648 176.983 176.300 0.059 0.000 1.107 238 D CA 1.079 55.034 54.000 -0.075 0.000 0.732 238 D CB -1.233 39.557 40.800 -0.017 0.000 1.055 238 D HN 0.864 nan 8.370 nan 0.000 0.429 239 G N -0.280 108.526 108.800 0.009 0.000 2.321 239 G HA2 0.348 4.309 3.960 0.002 0.000 0.237 239 G HA3 0.348 4.309 3.960 0.002 0.000 0.237 239 G C 1.384 176.370 174.900 0.142 0.000 1.282 239 G CA 0.716 45.814 45.100 -0.005 0.000 0.886 239 G HN 1.035 nan 8.290 nan 0.000 0.528 240 G N 1.093 110.031 108.800 0.229 0.000 2.296 240 G HA2 -0.305 3.657 3.960 0.002 0.000 0.282 240 G HA3 -0.305 3.657 3.960 0.002 0.000 0.282 240 G C 0.724 175.766 174.900 0.237 0.000 1.014 240 G CA 0.893 46.217 45.100 0.374 0.000 0.812 240 G HN 1.549 nan 8.290 nan 0.000 0.508 241 Q N -3.795 116.097 119.800 0.153 0.000 2.494 241 Q HA -0.212 4.129 4.340 0.002 0.000 0.272 241 Q C -0.077 175.847 176.000 -0.127 0.000 1.145 241 Q CA 1.322 57.141 55.803 0.026 0.000 0.943 241 Q CB -1.630 27.099 28.738 -0.013 0.000 1.338 241 Q HN 0.762 nan 8.270 nan 0.000 0.492 242 W N 1.583 122.897 121.300 0.023 0.000 2.316 242 W HA 0.331 4.992 4.660 0.002 0.000 0.308 242 W C 0.715 177.213 176.519 -0.035 0.000 1.106 242 W CA -0.657 56.686 57.345 -0.003 0.000 1.262 242 W CB 0.643 30.089 29.460 -0.025 0.000 1.233 242 W HN 0.062 nan 8.180 nan 0.000 0.447 243 N N 3.034 121.806 118.700 0.119 0.000 2.429 243 N HA -0.086 4.656 4.740 0.002 0.000 0.271 243 N C -0.252 175.289 175.510 0.051 0.000 1.272 243 N CA 0.263 53.347 53.050 0.057 0.000 0.921 243 N CB 0.230 38.736 38.487 0.032 0.000 1.128 243 N HN 0.361 nan 8.380 nan 0.000 0.481 244 D N 2.920 123.312 120.400 -0.013 0.000 2.586 244 D HA -0.048 4.593 4.640 0.002 0.000 0.234 244 D C 0.308 176.589 176.300 -0.031 0.000 1.132 244 D CA 1.103 55.077 54.000 -0.044 0.000 0.860 244 D CB 0.311 41.047 40.800 -0.106 0.000 1.159 244 D HN 0.694 nan 8.370 nan 0.000 0.490 245 D N 1.420 121.795 120.400 -0.042 0.000 2.704 245 D HA -0.210 4.431 4.640 0.002 0.000 0.186 245 D C -0.309 175.949 176.300 -0.071 0.000 0.957 245 D CA 1.123 55.092 54.000 -0.052 0.000 1.011 245 D CB -1.475 39.306 40.800 -0.033 0.000 1.064 245 D HN 0.609 nan 8.370 nan 0.000 0.453 246 A N 1.010 123.799 122.820 -0.051 0.000 2.567 246 A HA 0.227 4.549 4.320 0.002 0.000 0.240 246 A C 0.478 177.953 177.584 -0.182 0.000 1.053 246 A CA 1.050 53.049 52.037 -0.062 0.000 0.755 246 A CB 0.161 19.174 19.000 0.022 0.000 0.978 246 A HN 0.328 nan 8.150 nan 0.000 0.507 247 E N 2.260 122.348 120.200 -0.187 0.000 2.115 247 E HA 0.470 4.821 4.350 0.002 0.000 0.282 247 E C -1.150 175.240 176.600 -0.350 0.000 0.987 247 E CA -0.572 55.653 56.400 -0.293 0.000 0.797 247 E CB 0.366 29.958 29.700 -0.179 0.000 1.086 247 E HN 0.474 nan 8.360 nan 0.000 0.397 248 L N 3.478 124.288 121.223 -0.687 0.000 2.257 248 L HA 0.541 4.882 4.340 0.002 0.000 0.257 248 L C -0.414 176.128 176.870 -0.548 0.000 1.033 248 L CA -0.982 53.490 54.840 -0.613 0.000 0.835 248 L CB 1.558 43.150 42.059 -0.778 0.000 1.398 248 L HN 0.553 nan 8.230 nan 0.000 0.429 249 N N 0.233 118.845 118.700 -0.146 0.000 2.629 249 N HA 0.196 4.937 4.740 0.002 0.000 0.277 249 N C -0.767 174.945 175.510 0.337 0.000 1.188 249 N CA -0.212 52.898 53.050 0.099 0.000 0.835 249 N CB 0.649 39.177 38.487 0.069 0.000 1.420 249 N HN 0.245 nan 8.380 nan 0.000 0.542 250 F N 1.370 121.472 119.950 0.254 0.000 2.731 250 F HA 0.359 4.887 4.527 0.002 0.000 0.304 250 F C 1.856 177.692 175.800 0.059 0.000 1.133 250 F CA 0.158 58.236 58.000 0.129 0.000 1.380 250 F CB -0.326 38.726 39.000 0.087 0.000 1.079 250 F HN 0.737 nan 8.300 nan 0.000 0.550 251 G N 0.491 109.427 108.800 0.227 0.000 2.143 251 G HA2 -0.235 3.727 3.960 0.002 0.000 0.175 251 G HA3 -0.235 3.727 3.960 0.002 0.000 0.175 251 G C 0.528 175.475 174.900 0.079 0.000 1.004 251 G CA -0.137 45.038 45.100 0.125 0.000 0.671 251 G HN 0.320 nan 8.290 nan 0.000 0.512 252 N N 0.259 119.003 118.700 0.073 0.000 2.167 252 N HA 0.442 5.183 4.740 0.002 0.000 0.234 252 N C 0.782 176.309 175.510 0.028 0.000 1.312 252 N CA 1.047 54.112 53.050 0.025 0.000 0.861 252 N CB 1.760 40.235 38.487 -0.020 0.000 1.217 252 N HN 1.605 nan 8.380 nan 0.000 0.504 253 G N 1.214 110.050 108.800 0.060 0.000 2.541 253 G HA2 -0.202 3.759 3.960 0.002 0.000 0.686 253 G HA3 -0.202 3.759 3.960 0.002 0.000 0.686 253 G C -1.103 173.856 174.900 0.099 0.000 1.286 253 G CA -0.972 44.162 45.100 0.057 0.000 0.894 253 G HN 0.104 nan 8.290 nan 0.000 0.575 254 N N -0.261 118.474 118.700 0.060 0.000 2.508 254 N HA 0.715 5.456 4.740 0.002 0.000 0.264 254 N C -0.042 175.530 175.510 0.104 0.000 1.216 254 N CA 0.807 53.874 53.050 0.029 0.000 0.943 254 N CB 0.618 39.087 38.487 -0.030 0.000 1.113 254 N HN 0.918 nan 8.380 nan 0.000 0.447 255 F N -1.760 118.094 119.950 -0.160 0.000 2.668 255 F HA 0.518 5.047 4.527 0.002 0.000 0.309 255 F C -1.055 174.637 175.800 -0.180 0.000 1.117 255 F CA -1.214 56.680 58.000 -0.177 0.000 0.951 255 F CB 1.362 40.221 39.000 -0.234 0.000 1.323 255 F HN 0.120 nan 8.300 nan 0.000 0.451 256 N N 1.452 120.072 118.700 -0.134 0.000 2.405 256 N HA 0.456 5.197 4.740 0.002 0.000 0.299 256 N C -1.162 174.267 175.510 -0.134 0.000 1.075 256 N CA -0.606 52.312 53.050 -0.220 0.000 0.884 256 N CB 2.792 41.214 38.487 -0.107 0.000 1.194 256 N HN 0.478 nan 8.380 nan 0.000 0.491 257 V N 2.783 122.579 119.914 -0.197 0.000 2.572 257 V HA 0.121 4.242 4.120 0.002 0.000 0.291 257 V C 0.813 176.855 176.094 -0.088 0.000 1.039 257 V CA -0.026 62.207 62.300 -0.111 0.000 1.055 257 V CB 0.357 32.132 31.823 -0.079 0.000 0.969 257 V HN 0.442 nan 8.190 nan 0.000 0.482 258 R N 3.077 123.509 120.500 -0.112 0.000 3.301 258 R HA 0.214 4.555 4.340 0.002 0.000 0.286 258 R C 1.102 177.297 176.300 -0.174 0.000 1.386 258 R CA 0.020 56.047 56.100 -0.122 0.000 1.607 258 R CB 0.592 30.817 30.300 -0.125 0.000 1.305 258 R HN 0.860 nan 8.270 nan 0.000 0.637 259 S N -1.678 113.933 115.700 -0.147 0.000 2.558 259 S HA 0.059 4.530 4.470 0.002 0.000 0.217 259 S C 0.670 175.150 174.600 -0.200 0.000 0.975 259 S CA 0.062 58.153 58.200 -0.182 0.000 0.912 259 S CB 0.374 63.541 63.200 -0.055 0.000 0.776 259 S HN 0.100 nan 8.310 nan 0.000 0.526 260 T N 1.727 116.170 114.554 -0.185 0.000 2.786 260 T HA 0.726 5.078 4.350 0.002 0.000 0.283 260 T C 0.100 174.694 174.700 -0.176 0.000 0.992 260 T CA -0.001 61.957 62.100 -0.236 0.000 0.954 260 T CB 1.264 70.002 68.868 -0.216 0.000 0.934 260 T HN 0.665 nan 8.240 nan 0.000 0.440 261 G N 2.100 110.709 108.800 -0.320 0.000 2.343 261 G HA2 0.320 4.282 3.960 0.002 0.000 0.289 261 G HA3 0.320 4.282 3.960 0.002 0.000 0.289 261 G C -2.208 172.685 174.900 -0.012 0.000 1.295 261 G CA -1.066 44.003 45.100 -0.051 0.000 0.869 261 G HN 0.534 nan 8.290 nan 0.000 0.522 262 W N -0.290 121.189 121.300 0.299 0.000 2.415 262 W HA 0.730 5.392 4.660 0.002 0.000 0.355 262 W C 0.640 177.386 176.519 0.379 0.000 1.161 262 W CA 0.642 58.208 57.345 0.368 0.000 1.315 262 W CB 2.240 31.881 29.460 0.301 0.000 1.261 262 W HN 1.062 nan 8.180 nan 0.000 0.636 263 G N -0.516 108.742 108.800 0.764 0.000 2.623 263 G HA2 0.633 4.594 3.960 0.002 0.000 0.290 263 G HA3 0.633 4.594 3.960 0.002 0.000 0.290 263 G C -1.416 173.766 174.900 0.469 0.000 1.437 263 G CA -0.242 45.206 45.100 0.581 0.000 0.798 263 G HN 0.801 nan 8.290 nan 0.000 0.488 264 G N -1.704 107.250 108.800 0.257 0.000 2.682 264 G HA2 0.696 4.658 3.960 0.002 0.000 0.290 264 G HA3 0.696 4.658 3.960 0.002 0.000 0.290 264 G C -2.218 172.638 174.900 -0.074 0.000 1.425 264 G CA -0.686 44.531 45.100 0.195 0.000 0.807 264 G HN 0.595 nan 8.290 nan 0.000 0.482 265 Y N -1.075 119.341 120.300 0.194 0.000 2.524 265 Y HA 0.650 5.201 4.550 0.002 0.000 0.347 265 Y C -0.105 175.856 175.900 0.103 0.000 1.005 265 Y CA -0.927 57.259 58.100 0.143 0.000 1.025 265 Y CB 2.484 41.026 38.460 0.136 0.000 1.275 265 Y HN 0.307 nan 8.280 nan 0.000 0.460 266 L N 3.329 124.690 121.223 0.230 0.000 2.341 266 L HA 0.767 5.108 4.340 0.002 0.000 0.278 266 L C -1.163 175.807 176.870 0.166 0.000 1.005 266 L CA -1.085 53.855 54.840 0.168 0.000 0.818 266 L CB 1.748 43.874 42.059 0.112 0.000 1.259 266 L HN 0.376 nan 8.230 nan 0.000 0.418 267 V N 4.190 124.207 119.914 0.173 0.000 2.525 267 V HA 0.461 4.583 4.120 0.002 0.000 0.299 267 V C -0.389 175.783 176.094 0.130 0.000 1.034 267 V CA -0.596 61.797 62.300 0.155 0.000 0.863 267 V CB 2.427 34.348 31.823 0.163 0.000 0.999 267 V HN 0.423 nan 8.190 nan 0.000 0.423 268 V N 3.859 123.816 119.914 0.070 0.000 2.483 268 V HA 0.965 5.087 4.120 0.002 0.000 0.297 268 V C 0.471 176.527 176.094 -0.063 0.000 1.027 268 V CA -0.030 62.233 62.300 -0.063 0.000 0.855 268 V CB 1.422 33.243 31.823 -0.004 0.000 0.995 268 V HN 1.004 nan 8.190 nan 0.000 0.424 269 G N 2.640 111.219 108.800 -0.369 0.000 2.788 269 G HA2 0.645 4.607 3.960 0.002 0.000 0.293 269 G HA3 0.645 4.607 3.960 0.002 0.000 0.293 269 G C -2.328 172.204 174.900 -0.614 0.000 1.392 269 G CA -0.680 44.225 45.100 -0.326 0.000 0.810 269 G HN 0.564 nan 8.290 nan 0.000 0.508 270 Y N 0.972 120.956 120.300 -0.527 0.000 2.346 270 Y HA 0.497 5.048 4.550 0.002 0.000 0.332 270 Y C -0.636 175.083 175.900 -0.301 0.000 0.985 270 Y CA -1.122 56.495 58.100 -0.804 0.000 1.112 270 Y CB 1.559 39.170 38.460 -1.415 0.000 1.170 270 Y HN 0.394 nan 8.280 nan 0.000 0.447 271 N N 5.727 124.168 118.700 -0.431 0.000 2.472 271 N HA 0.242 4.984 4.740 0.002 0.000 0.277 271 N C -1.342 174.085 175.510 -0.139 0.000 1.081 271 N CA 0.076 53.081 53.050 -0.075 0.000 0.973 271 N CB 0.883 39.362 38.487 -0.014 0.000 1.105 271 N HN 0.411 nan 8.380 nan 0.000 0.470 272 F N 1.358 121.425 119.950 0.196 0.000 2.399 272 F HA 0.426 4.954 4.527 0.002 0.000 0.328 272 F C 0.945 176.991 175.800 0.409 0.000 1.084 272 F CA -0.247 57.937 58.000 0.307 0.000 1.053 272 F CB 0.886 40.066 39.000 0.301 0.000 1.209 272 F HN 0.431 nan 8.300 nan 0.000 0.502 273 H N -0.694 118.666 119.070 0.483 0.000 2.998 273 H HA 0.125 4.682 4.556 0.002 0.000 0.293 273 H C -1.632 173.970 175.328 0.455 0.000 1.248 273 H CA -0.817 55.449 56.048 0.364 0.000 1.691 273 H CB -0.612 29.284 29.762 0.223 0.000 2.267 273 H HN 0.812 nan 8.280 nan 0.000 0.448 274 H N 1.246 120.469 119.070 0.255 0.000 2.730 274 H HA 0.048 4.606 4.556 0.002 0.000 0.376 274 H C 0.216 175.697 175.328 0.255 0.000 1.299 274 H CA 0.067 56.237 56.048 0.204 0.000 1.447 274 H CB 1.072 30.938 29.762 0.174 0.000 1.493 274 H HN 0.574 nan 8.280 nan 0.000 0.619 275 H N 0.000 119.213 119.070 0.238 0.000 2.539 275 H HA 0.000 4.557 4.556 0.002 0.000 0.296 275 H CA 0.000 56.165 56.048 0.195 0.000 1.023 275 H CB 0.000 29.839 29.762 0.129 0.000 1.292 275 H HN 0.000 nan 8.280 nan 0.000 0.496