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 1x7a_1_C DATA FIRST_RESID 16 DATA SEQUENCE IVGGENAKPG QFPWQVLLNG KXIDAFcGGS IINEKWVVTA AHcIPGVKIT DATA SEQUENCE VVAGEYNTEE TEPTEQRRNV IRAIPHHSYT VNKYSHDIAL LELDEPLTLN DATA SEQUENCE SYVTPICIAD KEYIFLKFGS GYVSGWGRVF XNRGRSATIL QYLKVPLVDR DATA SEQUENCE ATcLRSTKFT IYSNMFcAFH EGKDScQGDS GGPHVTEVEG TSFLTGIISW DATA SEQUENCE GEXEcVKGKY GIYTKVSRYV NWIKEKTKLT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.063 176.117 -0.091 0.000 1.063 16 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 16 I CB 0.000 37.972 38.000 -0.046 0.000 1.214 17 V N 6.605 126.476 119.914 -0.071 0.000 2.521 17 V HA 0.583 4.703 4.120 0.000 0.000 0.286 17 V C 1.288 177.357 176.094 -0.041 0.000 1.034 17 V CA 1.866 64.117 62.300 -0.082 0.000 1.045 17 V CB 0.778 32.596 31.823 -0.009 0.000 0.974 17 V HN 1.256 nan 8.190 nan 0.000 0.480 18 G N 3.890 112.663 108.800 -0.045 0.000 2.176 18 G HA2 -0.166 3.794 3.960 0.000 0.000 0.253 18 G HA3 -0.166 3.794 3.960 0.000 0.000 0.253 18 G C 0.615 175.466 174.900 -0.082 0.000 0.979 18 G CA 0.329 45.398 45.100 -0.052 0.000 0.641 18 G HN 1.619 nan 8.290 nan 0.000 0.530 19 G N -0.837 107.918 108.800 -0.076 0.000 2.508 19 G HA2 0.578 4.538 3.960 0.000 0.000 0.278 19 G HA3 0.578 4.538 3.960 0.000 0.000 0.278 19 G C -0.185 174.676 174.900 -0.064 0.000 1.389 19 G CA 0.401 45.445 45.100 -0.094 0.000 1.050 19 G HN 0.531 nan 8.290 nan 0.000 0.522 20 E N -1.142 119.033 120.200 -0.043 0.000 2.320 20 E HA 0.240 4.590 4.350 0.000 0.000 0.264 20 E C -0.713 176.008 176.600 0.203 0.000 0.923 20 E CA -0.787 55.658 56.400 0.075 0.000 0.796 20 E CB 1.407 31.170 29.700 0.105 0.000 1.262 20 E HN 0.326 nan 8.360 nan 0.000 0.428 21 N N 0.514 119.311 118.700 0.163 0.000 2.412 21 N HA 0.131 4.871 4.740 0.000 0.000 0.254 21 N C -0.614 175.016 175.510 0.201 0.000 1.232 21 N CA 0.469 53.605 53.050 0.144 0.000 0.880 21 N CB 0.958 39.512 38.487 0.111 0.000 1.076 21 N HN 0.510 nan 8.380 nan 0.000 0.458 22 A N 2.218 125.106 122.820 0.114 0.000 2.259 22 A HA 0.438 4.758 4.320 0.000 0.000 0.278 22 A C 0.113 177.730 177.584 0.055 0.000 1.107 22 A CA -0.349 51.646 52.037 -0.070 0.000 0.828 22 A CB 0.412 19.408 19.000 -0.008 0.000 1.111 22 A HN 0.737 nan 8.150 nan 0.000 0.498 23 K N 0.503 120.827 120.400 -0.126 0.000 2.267 23 K HA 0.611 4.931 4.320 0.000 0.000 0.246 23 K C -3.062 173.325 176.600 -0.354 0.000 0.954 23 K CA -1.915 54.258 56.287 -0.190 0.000 0.824 23 K CB 1.946 34.307 32.500 -0.232 0.000 1.167 23 K HN 0.373 nan 8.250 nan 0.000 0.431 24 P HA 0.027 nan 4.420 nan 0.000 0.268 24 P C 0.564 177.652 177.300 -0.354 0.000 1.205 24 P CA 0.967 63.711 63.100 -0.593 0.000 0.771 24 P CB 0.686 31.927 31.700 -0.766 0.000 0.858 25 G N 3.097 111.696 108.800 -0.336 0.000 2.212 25 G HA2 -0.333 3.627 3.960 0.000 0.000 0.266 25 G HA3 -0.333 3.627 3.960 0.000 0.000 0.266 25 G C 0.896 175.405 174.900 -0.651 0.000 0.978 25 G CA 0.708 45.323 45.100 -0.808 0.000 0.632 25 G HN 0.663 nan 8.290 nan 0.000 0.537 26 Q N -1.131 118.319 119.800 -0.583 0.000 2.398 26 Q HA 0.491 4.832 4.340 0.000 0.000 0.204 26 Q C 0.686 176.026 176.000 -1.100 0.000 0.932 26 Q CA 0.539 55.890 55.803 -0.754 0.000 0.916 26 Q CB 0.168 28.443 28.738 -0.773 0.000 1.024 26 Q HN 0.425 nan 8.270 nan 0.000 0.504 27 F N 1.485 121.060 119.950 -0.626 0.000 2.471 27 F HA 0.436 4.963 4.527 0.000 0.000 0.318 27 F C -2.258 172.939 175.800 -1.004 0.000 1.308 27 F CA -2.893 54.562 58.000 -0.909 0.000 1.162 27 F CB 1.901 40.542 39.000 -0.598 0.000 1.383 27 F HN 0.054 nan 8.300 nan 0.000 0.552 28 P HA 0.053 nan 4.420 nan 0.000 0.253 28 P C 0.127 177.318 177.300 -0.182 0.000 1.459 28 P CA 0.400 63.231 63.100 -0.449 0.000 0.908 28 P CB -0.508 30.988 31.700 -0.342 0.000 1.470 29 W N -2.610 118.761 121.300 0.118 0.000 2.870 29 W HA 0.430 5.090 4.660 0.000 0.000 0.358 29 W C 0.535 177.126 176.519 0.120 0.000 1.043 29 W CA -0.332 57.072 57.345 0.099 0.000 1.692 29 W CB -0.881 28.625 29.460 0.078 0.000 1.100 29 W HN -0.219 nan 8.180 nan 0.000 0.557 30 Q N 2.503 122.364 119.800 0.101 0.000 3.184 30 Q HA 0.224 4.564 4.340 0.000 0.000 0.288 30 Q C -0.011 176.159 176.000 0.283 0.000 1.412 30 Q CA -0.290 55.607 55.803 0.157 0.000 0.991 30 Q CB -0.364 28.365 28.738 -0.016 0.000 1.688 30 Q HN 0.120 nan 8.270 nan 0.000 0.554 31 V N 2.666 122.726 119.914 0.242 0.000 2.928 31 V HA -0.069 4.051 4.120 0.000 0.000 0.307 31 V C 0.128 176.381 176.094 0.264 0.000 1.105 31 V CA 0.494 62.919 62.300 0.207 0.000 1.223 31 V CB 0.499 32.411 31.823 0.149 0.000 0.930 31 V HN 0.693 nan 8.190 nan 0.000 0.499 32 L N 6.325 127.639 121.223 0.152 0.000 2.325 32 L HA 0.583 4.923 4.340 0.000 0.000 0.281 32 L C -0.842 176.026 176.870 -0.004 0.000 1.004 32 L CA -0.510 54.366 54.840 0.061 0.000 0.823 32 L CB 1.474 43.302 42.059 -0.384 0.000 1.236 32 L HN 0.539 nan 8.230 nan 0.000 0.415 33 L N 5.320 126.540 121.223 -0.006 0.000 2.278 33 L HA 0.435 4.775 4.340 0.000 0.000 0.287 33 L C -0.265 176.732 176.870 0.212 0.000 1.072 33 L CA 0.347 55.194 54.840 0.011 0.000 0.819 33 L CB 0.587 42.516 42.059 -0.216 0.000 1.176 33 L HN 0.646 nan 8.230 nan 0.000 0.435 34 N N 2.835 121.676 118.700 0.236 0.000 2.424 34 N HA 0.764 5.504 4.740 0.000 0.000 0.271 34 N C -0.294 175.307 175.510 0.151 0.000 0.985 34 N CA 0.108 53.273 53.050 0.192 0.000 0.921 34 N CB 1.748 40.259 38.487 0.039 0.000 1.149 34 N HN 0.739 nan 8.380 nan 0.000 0.492 35 G N 1.167 109.946 108.800 -0.034 0.000 2.489 35 G HA2 0.162 4.122 3.960 0.000 0.000 0.305 35 G HA3 0.162 4.122 3.960 0.000 0.000 0.305 35 G C -0.832 173.828 174.900 -0.400 0.000 1.311 35 G CA -0.703 44.210 45.100 -0.312 0.000 0.813 35 G HN 0.560 nan 8.290 nan 0.000 0.480 39 D N 1.931 122.316 120.400 -0.026 0.000 7.414 39 D HA 0.125 4.765 4.640 0.000 0.000 0.249 39 D C 0.171 176.493 176.300 0.036 0.000 2.075 39 D CA 1.586 55.584 54.000 -0.003 0.000 1.907 39 D CB -0.358 40.425 40.800 -0.028 0.000 0.774 39 D HN 1.009 nan 8.370 nan 0.000 0.482 40 A N 2.269 125.120 122.820 0.052 0.000 1.758 40 A HA 0.041 4.361 4.320 0.000 0.000 0.226 40 A C 0.458 178.161 177.584 0.199 0.000 1.327 40 A CA 1.605 53.686 52.037 0.074 0.000 0.681 40 A CB -1.773 17.241 19.000 0.024 0.000 1.173 40 A HN 1.580 nan 8.150 nan 0.000 0.234 41 F N -0.451 119.499 119.950 0.000 0.000 2.767 41 F HA 0.570 5.097 4.527 0.000 0.000 0.329 41 F C 0.335 176.137 175.800 0.003 0.000 0.912 41 F CA 0.328 58.329 58.000 0.002 0.000 1.115 41 F CB 0.660 39.649 39.000 -0.019 0.000 0.936 41 F HN 0.827 nan 8.300 nan 0.000 0.624 42 c N 1.160 119.418 118.600 -0.569 0.000 3.239 42 c HA 0.771 5.341 4.570 0.000 0.000 0.329 42 c C 0.647 174.607 174.090 -0.216 0.000 1.252 42 c CA -0.532 55.486 56.329 -0.519 0.000 1.323 42 c CB 1.001 42.945 42.510 -0.944 0.000 1.663 42 c HN 0.722 nan 8.230 nan 0.000 0.487 43 G N 0.299 109.061 108.800 -0.062 0.000 2.537 43 G HA2 0.808 4.768 3.960 0.000 0.000 0.297 43 G HA3 0.808 4.768 3.960 0.000 0.000 0.297 43 G C -0.258 174.662 174.900 0.033 0.000 1.310 43 G CA 0.134 45.277 45.100 0.072 0.000 1.027 43 G HN 1.392 nan 8.290 nan 0.000 0.505 44 G N -1.899 106.966 108.800 0.108 0.000 2.601 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 44 G C -1.327 173.670 174.900 0.163 0.000 1.456 44 G CA -0.335 44.826 45.100 0.102 0.000 0.804 44 G HN 0.843 nan 8.290 nan 0.000 0.499 45 S N 0.486 116.279 115.700 0.156 0.000 2.707 45 S HA 0.373 4.843 4.470 0.000 0.000 0.312 45 S C 0.329 175.027 174.600 0.163 0.000 1.116 45 S CA -0.528 57.793 58.200 0.201 0.000 1.078 45 S CB 1.019 64.319 63.200 0.167 0.000 0.997 45 S HN 0.575 nan 8.310 nan 0.000 0.477 46 I N 3.766 124.457 120.570 0.202 0.000 2.886 46 I HA -0.022 4.149 4.170 0.000 0.000 0.293 46 I C 1.220 177.400 176.117 0.104 0.000 1.157 46 I CA 0.246 61.641 61.300 0.157 0.000 1.472 46 I CB -0.398 37.706 38.000 0.173 0.000 1.492 46 I HN 0.708 nan 8.210 nan 0.000 0.652 47 I N 5.212 125.818 120.570 0.061 0.000 2.700 47 I HA -0.222 3.948 4.170 0.000 0.000 0.261 47 I C 0.767 176.885 176.117 0.001 0.000 1.219 47 I CA 1.032 62.327 61.300 -0.009 0.000 1.463 47 I CB -0.209 37.736 38.000 -0.091 0.000 1.092 47 I HN 0.962 nan 8.210 nan 0.000 0.452 48 N N -2.555 116.182 118.700 0.062 0.000 4.835 48 N HA -0.103 4.637 4.740 0.000 0.000 0.204 48 N C 0.232 175.804 175.510 0.103 0.000 1.197 48 N CA -0.158 52.933 53.050 0.067 0.000 0.816 48 N CB 0.224 38.736 38.487 0.043 0.000 1.534 48 N HN -0.097 nan 8.380 nan 0.000 0.497 49 E N -0.252 119.997 120.200 0.083 0.000 2.284 49 E HA -0.189 4.162 4.350 0.000 0.000 0.200 49 E C 0.879 177.528 176.600 0.082 0.000 1.008 49 E CA 1.358 57.803 56.400 0.077 0.000 0.829 49 E CB -0.018 29.715 29.700 0.054 0.000 0.744 49 E HN 0.530 nan 8.360 nan 0.000 0.491 50 K N -1.175 119.294 120.400 0.115 0.000 2.360 50 K HA 0.104 4.424 4.320 0.000 0.000 0.196 50 K C -0.698 176.008 176.600 0.176 0.000 1.049 50 K CA 0.028 56.376 56.287 0.101 0.000 1.049 50 K CB 0.600 33.151 32.500 0.086 0.000 0.881 50 K HN 0.149 nan 8.250 nan 0.000 0.542 51 W N 1.165 122.459 121.300 -0.009 0.000 3.042 51 W HA 0.232 4.892 4.660 0.000 0.000 0.337 51 W C -0.725 175.791 176.519 -0.004 0.000 1.086 51 W CA -1.268 56.068 57.345 -0.015 0.000 1.236 51 W CB 1.248 30.683 29.460 -0.042 0.000 1.381 51 W HN -0.320 nan 8.180 nan 0.000 0.472 52 V N 3.766 123.854 119.914 0.290 0.000 2.994 52 V HA 0.863 4.983 4.120 0.000 0.000 0.318 52 V C -1.656 174.531 176.094 0.155 0.000 1.085 52 V CA -0.503 61.904 62.300 0.179 0.000 0.998 52 V CB 1.862 33.769 31.823 0.140 0.000 1.063 52 V HN 0.210 nan 8.190 nan 0.000 0.447 53 V N 2.348 122.318 119.914 0.095 0.000 3.007 53 V HA 0.906 5.027 4.120 0.000 0.000 0.311 53 V C -0.219 175.911 176.094 0.059 0.000 1.120 53 V CA 0.414 62.752 62.300 0.062 0.000 0.980 53 V CB 2.483 34.313 31.823 0.012 0.000 1.033 53 V HN 1.410 nan 8.190 nan 0.000 0.429 54 T N 2.249 116.826 114.554 0.040 0.000 2.775 54 T HA 0.606 4.957 4.350 0.000 0.000 0.320 54 T C -0.970 173.710 174.700 -0.034 0.000 1.597 54 T CA 0.234 62.331 62.100 -0.005 0.000 1.022 54 T CB 1.346 70.185 68.868 -0.049 0.000 1.485 54 T HN 1.351 nan 8.240 nan 0.000 0.494 55 A N 1.677 124.459 122.820 -0.064 0.000 2.520 55 A HA 0.600 4.920 4.320 0.000 0.000 0.245 55 A C 1.714 179.181 177.584 -0.196 0.000 1.072 55 A CA 0.565 52.556 52.037 -0.077 0.000 0.761 55 A CB -0.235 18.775 19.000 0.016 0.000 1.004 55 A HN 1.380 nan 8.150 nan 0.000 0.499 56 A N 2.014 124.656 122.820 -0.297 0.000 1.948 56 A HA -0.190 4.130 4.320 0.000 0.000 0.220 56 A C 1.662 178.919 177.584 -0.545 0.000 1.177 56 A CA 1.729 53.417 52.037 -0.583 0.000 0.636 56 A CB -0.911 17.350 19.000 -1.231 0.000 0.815 56 A HN 1.189 nan 8.150 nan 0.000 0.449 57 H N -1.217 117.572 119.070 -0.468 0.000 3.269 57 H HA 0.137 4.694 4.556 0.000 0.000 0.285 57 H C 0.031 175.284 175.328 -0.125 0.000 1.108 57 H CA 0.750 56.656 56.048 -0.237 0.000 1.219 57 H CB -1.072 28.452 29.762 -0.397 0.000 1.295 57 H HN 0.340 nan 8.280 nan 0.000 0.673 58 c N 1.004 119.408 118.600 -0.327 0.000 3.525 58 c HA 0.374 4.944 4.570 0.000 0.000 0.289 58 c C 0.610 174.766 174.090 0.109 0.000 1.496 58 c CA -0.674 55.567 56.329 -0.147 0.000 1.804 58 c CB -0.348 41.907 42.510 -0.425 0.000 2.708 58 c HN 0.441 nan 8.230 nan 0.000 0.642 59 I N 2.708 123.285 120.570 0.011 0.000 2.783 59 I HA 0.434 4.604 4.170 0.000 0.000 0.312 59 I C -2.004 174.152 176.117 0.066 0.000 0.988 59 I CA -1.772 59.554 61.300 0.044 0.000 1.182 59 I CB 0.428 38.418 38.000 -0.016 0.000 1.368 59 I HN 0.099 nan 8.210 nan 0.000 0.511 60 P HA 0.485 nan 4.420 nan 0.000 0.303 60 P C 0.231 177.533 177.300 0.002 0.000 1.370 60 P CA -0.167 62.946 63.100 0.021 0.000 0.854 60 P CB 1.672 33.387 31.700 0.026 0.000 0.946 61 G N 2.240 111.038 108.800 -0.003 0.000 2.424 61 G HA2 -0.213 3.747 3.960 0.000 0.000 0.207 61 G HA3 -0.213 3.747 3.960 0.000 0.000 0.207 61 G C 0.044 174.924 174.900 -0.033 0.000 1.061 61 G CA -0.081 45.009 45.100 -0.017 0.000 0.657 61 G HN 0.683 nan 8.290 nan 0.000 0.508 62 V N -0.605 119.279 119.914 -0.049 0.000 2.881 62 V HA 0.718 4.838 4.120 0.000 0.000 0.303 62 V C 0.107 176.171 176.094 -0.049 0.000 1.070 62 V CA -0.336 61.915 62.300 -0.082 0.000 1.074 62 V CB 1.329 33.053 31.823 -0.166 0.000 1.012 62 V HN 0.399 nan 8.190 nan 0.000 0.482 63 K N 4.586 124.954 120.400 -0.054 0.000 2.507 63 K HA 0.628 4.948 4.320 0.000 0.000 0.253 63 K C -0.608 175.980 176.600 -0.020 0.000 0.969 63 K CA -0.350 55.921 56.287 -0.026 0.000 0.908 63 K CB 1.537 34.020 32.500 -0.027 0.000 1.127 63 K HN 0.769 nan 8.250 nan 0.000 0.437 64 I N -0.190 120.390 120.570 0.017 0.000 2.664 64 I HA 0.496 4.666 4.170 0.000 0.000 0.308 64 I C -0.039 176.108 176.117 0.050 0.000 0.984 64 I CA -0.810 60.525 61.300 0.059 0.000 1.213 64 I CB 1.689 39.793 38.000 0.174 0.000 1.379 64 I HN 0.444 nan 8.210 nan 0.000 0.501 65 T N 0.945 115.536 114.554 0.062 0.000 2.930 65 T HA 0.449 4.799 4.350 0.000 0.000 0.313 65 T C -0.339 174.384 174.700 0.038 0.000 1.019 65 T CA -0.780 61.340 62.100 0.033 0.000 1.004 65 T CB 0.699 69.571 68.868 0.007 0.000 0.987 65 T HN 0.606 nan 8.240 nan 0.000 0.456 66 V N 1.578 121.514 119.914 0.037 0.000 2.450 66 V HA 0.406 4.526 4.120 0.000 0.000 0.281 66 V C 0.262 176.365 176.094 0.016 0.000 1.019 66 V CA -0.654 61.669 62.300 0.038 0.000 1.062 66 V CB -0.134 31.720 31.823 0.052 0.000 0.979 66 V HN 0.696 nan 8.190 nan 0.000 0.477 67 V N 6.052 125.962 119.914 -0.007 0.000 2.339 67 V HA 0.567 4.688 4.120 0.000 0.000 0.261 67 V C 1.125 177.222 176.094 0.006 0.000 1.058 67 V CA 0.483 62.760 62.300 -0.038 0.000 0.897 67 V CB -0.140 31.607 31.823 -0.126 0.000 1.052 67 V HN 1.214 nan 8.190 nan 0.000 0.480 68 A N 4.680 127.522 122.820 0.037 0.000 3.289 68 A HA 0.336 4.656 4.320 0.000 0.000 0.157 68 A C 1.803 179.448 177.584 0.103 0.000 1.293 68 A CA 0.650 52.736 52.037 0.082 0.000 0.896 68 A CB -1.106 17.938 19.000 0.073 0.000 0.998 68 A HN 1.044 nan 8.150 nan 0.000 0.519 69 G N 0.547 109.405 108.800 0.097 0.000 2.686 69 G HA2 0.348 4.308 3.960 0.000 0.000 0.280 69 G HA3 0.348 4.308 3.960 0.000 0.000 0.280 69 G C -0.079 174.906 174.900 0.141 0.000 0.666 69 G CA 0.529 45.711 45.100 0.136 0.000 2.114 69 G HN 0.553 nan 8.290 nan 0.000 0.553 70 E N 0.572 120.901 120.200 0.215 0.000 2.191 70 E HA 0.514 4.864 4.350 0.000 0.000 0.274 70 E C -0.341 176.554 176.600 0.492 0.000 0.948 70 E CA -0.966 55.551 56.400 0.196 0.000 0.802 70 E CB 1.219 30.855 29.700 -0.108 0.000 1.137 70 E HN 0.246 nan 8.360 nan 0.000 0.397 71 Y N 3.663 124.121 120.300 0.264 0.000 3.105 71 Y HA 0.374 4.925 4.550 0.000 0.000 0.216 71 Y C -0.332 175.772 175.900 0.339 0.000 0.943 71 Y CA 0.082 58.370 58.100 0.314 0.000 1.535 71 Y CB 0.099 38.661 38.460 0.170 0.000 1.475 71 Y HN 0.565 nan 8.280 nan 0.000 0.435 72 N N 0.882 119.514 118.700 -0.112 0.000 2.501 72 N HA 0.157 4.897 4.740 0.000 0.000 0.245 72 N C 0.496 175.975 175.510 -0.051 0.000 0.974 72 N CA 0.644 53.596 53.050 -0.164 0.000 0.941 72 N CB 1.320 39.724 38.487 -0.139 0.000 1.122 72 N HN 0.460 nan 8.380 nan 0.000 0.507 73 T N 0.266 114.786 114.554 -0.057 0.000 2.746 73 T HA -0.102 4.248 4.350 0.000 0.000 0.267 73 T C 0.958 175.610 174.700 -0.080 0.000 1.039 73 T CA 0.945 62.963 62.100 -0.136 0.000 1.142 73 T CB -0.217 68.532 68.868 -0.199 0.000 0.866 73 T HN 0.396 nan 8.240 nan 0.000 0.444 74 E N 1.782 121.955 120.200 -0.046 0.000 2.526 74 E HA 0.154 4.504 4.350 0.000 0.000 0.206 74 E C 0.362 176.949 176.600 -0.022 0.000 1.139 74 E CA 0.537 56.920 56.400 -0.029 0.000 0.913 74 E CB -0.161 29.531 29.700 -0.013 0.000 0.868 74 E HN 0.756 nan 8.360 nan 0.000 0.564 75 E N -1.682 118.502 120.200 -0.026 0.000 2.422 75 E HA 0.185 4.535 4.350 0.000 0.000 0.280 75 E C -1.387 175.206 176.600 -0.010 0.000 1.091 75 E CA -0.377 56.016 56.400 -0.011 0.000 0.849 75 E CB 1.440 31.144 29.700 0.007 0.000 1.353 75 E HN -0.178 nan 8.360 nan 0.000 0.449 76 T N 1.957 116.507 114.554 -0.006 0.000 2.893 76 T HA 0.385 4.735 4.350 0.000 0.000 0.324 76 T C -0.963 173.730 174.700 -0.010 0.000 1.082 76 T CA -0.667 61.423 62.100 -0.016 0.000 0.983 76 T CB 0.788 69.643 68.868 -0.022 0.000 1.005 76 T HN 0.201 nan 8.240 nan 0.000 0.475 77 E N 4.419 124.615 120.200 -0.007 0.000 2.167 77 E HA 0.265 4.615 4.350 0.000 0.000 0.284 77 E C -1.456 175.112 176.600 -0.052 0.000 1.016 77 E CA -2.536 53.855 56.400 -0.015 0.000 0.817 77 E CB 1.129 30.845 29.700 0.027 0.000 1.080 77 E HN 0.209 nan 8.360 nan 0.000 0.397 78 P HA -0.244 nan 4.420 nan 0.000 0.222 78 P C 0.572 177.793 177.300 -0.131 0.000 1.139 78 P CA 1.380 64.423 63.100 -0.096 0.000 0.790 78 P CB 0.050 31.687 31.700 -0.105 0.000 0.757 79 T N -4.572 109.878 114.554 -0.173 0.000 3.057 79 T HA 0.079 4.429 4.350 0.000 0.000 0.254 79 T C 0.702 175.366 174.700 -0.060 0.000 1.094 79 T CA -0.178 61.812 62.100 -0.182 0.000 1.088 79 T CB -0.466 68.189 68.868 -0.355 0.000 0.934 79 T HN 0.113 nan 8.240 nan 0.000 0.497 80 E N 1.838 122.014 120.200 -0.040 0.000 2.481 80 E HA 0.099 4.449 4.350 0.000 0.000 0.263 80 E C -0.250 176.342 176.600 -0.014 0.000 0.992 80 E CA 0.696 57.087 56.400 -0.016 0.000 0.938 80 E CB 0.222 29.904 29.700 -0.030 0.000 0.933 80 E HN 0.486 nan 8.360 nan 0.000 0.453 81 Q N 2.990 122.789 119.800 -0.001 0.000 2.483 81 Q HA 0.223 4.563 4.340 0.000 0.000 0.245 81 Q C -1.029 174.972 176.000 0.002 0.000 0.902 81 Q CA -0.706 55.097 55.803 0.001 0.000 0.767 81 Q CB 1.417 30.165 28.738 0.015 0.000 1.341 81 Q HN 0.373 nan 8.270 nan 0.000 0.453 82 R N 1.738 122.233 120.500 -0.009 0.000 2.457 82 R HA 0.612 4.952 4.340 0.000 0.000 0.284 82 R C -0.074 176.223 176.300 -0.005 0.000 1.024 82 R CA -0.774 55.320 56.100 -0.009 0.000 1.025 82 R CB 1.250 31.538 30.300 -0.020 0.000 1.063 82 R HN 0.375 nan 8.270 nan 0.000 0.493 83 R N 0.935 121.434 120.500 -0.001 0.000 2.950 83 R HA 0.472 4.812 4.340 0.000 0.000 0.253 83 R C -0.306 175.990 176.300 -0.006 0.000 1.168 83 R CA -1.036 55.060 56.100 -0.006 0.000 1.014 83 R CB 1.038 31.335 30.300 -0.005 0.000 1.228 83 R HN 0.666 nan 8.270 nan 0.000 0.487 84 N N -0.235 118.457 118.700 -0.015 0.000 2.269 84 N HA 0.248 4.988 4.740 0.000 0.000 0.304 84 N C -0.794 174.704 175.510 -0.020 0.000 1.072 84 N CA -0.614 52.429 53.050 -0.012 0.000 0.802 84 N CB 2.798 41.274 38.487 -0.019 0.000 1.348 84 N HN 0.067 nan 8.380 nan 0.000 0.484 85 V N 3.443 123.353 119.914 -0.008 0.000 2.403 85 V HA -0.014 4.106 4.120 0.000 0.000 0.265 85 V C 1.907 177.977 176.094 -0.040 0.000 1.034 85 V CA 0.046 62.336 62.300 -0.016 0.000 1.036 85 V CB 0.226 32.060 31.823 0.018 0.000 1.032 85 V HN 0.702 nan 8.190 nan 0.000 0.478 86 I N 5.789 126.311 120.570 -0.081 0.000 2.546 86 I HA 0.024 4.194 4.170 0.000 0.000 0.255 86 I C 1.016 177.081 176.117 -0.086 0.000 1.163 86 I CA 1.251 62.496 61.300 -0.092 0.000 1.457 86 I CB -0.088 37.833 38.000 -0.133 0.000 1.092 86 I HN 0.876 nan 8.210 nan 0.000 0.434 87 R N 0.173 120.618 120.500 -0.092 0.000 2.774 87 R HA 0.571 4.911 4.340 0.000 0.000 0.279 87 R C -1.844 174.466 176.300 0.018 0.000 1.022 87 R CA -0.301 55.779 56.100 -0.033 0.000 0.855 87 R CB 0.752 31.031 30.300 -0.036 0.000 1.279 87 R HN -0.157 nan 8.270 nan 0.000 0.485 88 A N 2.599 125.468 122.820 0.082 0.000 2.876 88 A HA 0.424 4.745 4.320 0.000 0.000 0.309 88 A C -0.589 177.092 177.584 0.161 0.000 1.168 88 A CA -0.741 51.374 52.037 0.130 0.000 0.762 88 A CB 0.262 19.314 19.000 0.087 0.000 1.262 88 A HN 0.577 nan 8.150 nan 0.000 0.435 89 I N 2.710 123.431 120.570 0.251 0.000 2.634 89 I HA 0.290 4.460 4.170 0.000 0.000 0.284 89 I C -2.160 174.080 176.117 0.205 0.000 1.124 89 I CA -1.263 60.189 61.300 0.254 0.000 1.417 89 I CB 1.223 39.437 38.000 0.357 0.000 1.396 89 I HN 0.357 nan 8.210 nan 0.000 0.571 90 P HA 0.341 nan 4.420 nan 0.000 0.293 90 P C -1.194 176.036 177.300 -0.116 0.000 1.303 90 P CA -0.883 62.230 63.100 0.021 0.000 0.972 90 P CB 0.855 32.494 31.700 -0.101 0.000 1.377 91 H N -0.675 118.080 119.070 -0.526 0.000 2.913 91 H HA 0.018 4.574 4.556 0.000 0.000 0.365 91 H C 0.694 175.728 175.328 -0.490 0.000 1.155 91 H CA 0.693 56.108 56.048 -1.056 0.000 1.417 91 H CB 0.285 29.424 29.762 -1.040 0.000 1.386 91 H HN 0.470 nan 8.280 nan 0.000 0.614 92 H N 1.212 120.098 119.070 -0.306 0.000 2.573 92 H HA 0.089 4.646 4.556 0.000 0.000 0.279 92 H C -0.193 175.239 175.328 0.173 0.000 1.066 92 H CA 0.469 56.518 56.048 0.001 0.000 1.179 92 H CB 0.216 29.944 29.762 -0.058 0.000 1.303 92 H HN 0.253 nan 8.280 nan 0.000 0.626 93 S N -0.296 115.580 115.700 0.294 0.000 2.584 93 S HA -0.043 4.427 4.470 0.000 0.000 0.189 93 S C -0.035 174.587 174.600 0.037 0.000 0.869 93 S CA -0.662 57.635 58.200 0.161 0.000 1.097 93 S CB -0.319 63.027 63.200 0.243 0.000 1.677 93 S HN 0.343 nan 8.310 nan 0.000 0.460 94 Y N 3.068 123.313 120.300 -0.092 0.000 2.090 94 Y HA -0.080 4.471 4.550 0.000 0.000 0.274 94 Y C 2.156 177.920 175.900 -0.227 0.000 1.110 94 Y CA 1.920 59.929 58.100 -0.153 0.000 1.092 94 Y CB -1.068 37.342 38.460 -0.084 0.000 0.992 94 Y HN 0.318 nan 8.280 nan 0.000 0.479 95 T N 0.869 115.343 114.554 -0.133 0.000 3.052 95 T HA -0.045 4.305 4.350 0.000 0.000 0.270 95 T C 0.341 174.979 174.700 -0.103 0.000 1.147 95 T CA 0.896 62.936 62.100 -0.099 0.000 1.089 95 T CB -1.016 67.819 68.868 -0.056 0.000 0.875 95 T HN 0.125 nan 8.240 nan 0.000 0.541 96 V N 2.321 122.155 119.914 -0.133 0.000 2.472 96 V HA 0.489 4.609 4.120 0.000 0.000 0.290 96 V C -0.110 175.891 176.094 -0.154 0.000 1.037 96 V CA -1.221 61.011 62.300 -0.112 0.000 0.908 96 V CB 0.960 32.725 31.823 -0.095 0.000 0.985 96 V HN 0.538 nan 8.190 nan 0.000 0.454 97 N N 4.377 123.021 118.700 -0.094 0.000 2.705 97 N HA -0.239 4.501 4.740 0.000 0.000 0.302 97 N C 0.618 176.047 175.510 -0.135 0.000 1.168 97 N CA 1.548 54.551 53.050 -0.079 0.000 0.760 97 N CB -0.260 38.212 38.487 -0.025 0.000 0.986 97 N HN 0.988 nan 8.380 nan 0.000 0.568 98 K N 1.515 121.885 120.400 -0.050 0.000 2.469 98 K HA 0.051 4.371 4.320 0.000 0.000 0.201 98 K C -0.424 176.271 176.600 0.158 0.000 1.028 98 K CA 0.140 56.336 56.287 -0.152 0.000 1.170 98 K CB 0.178 32.609 32.500 -0.114 0.000 0.874 98 K HN 0.462 nan 8.250 nan 0.000 0.507 99 Y N 1.135 121.371 120.300 -0.106 0.000 2.672 99 Y HA 0.161 4.711 4.550 0.000 0.000 0.272 99 Y C 1.459 177.437 175.900 0.129 0.000 1.055 99 Y CA -0.913 57.195 58.100 0.014 0.000 1.151 99 Y CB 0.576 38.897 38.460 -0.232 0.000 1.190 99 Y HN 0.275 nan 8.280 nan 0.000 0.574 100 S N -0.898 114.892 115.700 0.149 0.000 2.310 100 S HA -0.041 4.429 4.470 0.000 0.000 0.205 100 S C 0.649 175.471 174.600 0.370 0.000 1.020 100 S CA 0.716 58.988 58.200 0.120 0.000 0.939 100 S CB -0.374 62.634 63.200 -0.320 0.000 0.919 100 S HN 0.318 nan 8.310 nan 0.000 0.501 101 H N 2.122 121.238 119.070 0.076 0.000 2.672 101 H HA 0.478 5.034 4.556 0.000 0.000 0.262 101 H C -0.966 174.302 175.328 -0.099 0.000 1.577 101 H CA -1.153 54.870 56.048 -0.042 0.000 1.183 101 H CB -1.341 28.295 29.762 -0.209 0.000 1.546 101 H HN 0.383 nan 8.280 nan 0.000 0.502 102 D N 1.633 122.119 120.400 0.143 0.000 2.479 102 D HA 0.133 4.773 4.640 0.000 0.000 0.253 102 D C -0.219 176.039 176.300 -0.071 0.000 1.278 102 D CA 0.284 54.317 54.000 0.055 0.000 1.145 102 D CB -0.546 40.346 40.800 0.153 0.000 1.118 102 D HN 0.408 nan 8.370 nan 0.000 0.513 103 I N 0.978 121.421 120.570 -0.212 0.000 2.908 103 I HA 0.690 4.860 4.170 0.000 0.000 0.300 103 I C -1.886 174.153 176.117 -0.130 0.000 1.385 103 I CA -0.390 60.800 61.300 -0.183 0.000 1.004 103 I CB 1.823 39.563 38.000 -0.433 0.000 1.309 103 I HN 0.243 nan 8.210 nan 0.000 0.449 104 A N 5.694 128.542 122.820 0.047 0.000 2.571 104 A HA 0.669 4.989 4.320 0.000 0.000 0.296 104 A C -2.319 175.359 177.584 0.156 0.000 1.005 104 A CA -0.698 51.416 52.037 0.129 0.000 0.682 104 A CB 0.778 19.765 19.000 -0.022 0.000 1.292 104 A HN 0.681 nan 8.150 nan 0.000 0.420 105 L N 1.100 122.438 121.223 0.193 0.000 2.307 105 L HA 0.677 5.017 4.340 0.000 0.000 0.284 105 L C -0.666 176.417 176.870 0.355 0.000 1.023 105 L CA -0.657 54.282 54.840 0.167 0.000 0.810 105 L CB 1.295 43.265 42.059 -0.148 0.000 1.231 105 L HN 0.571 nan 8.230 nan 0.000 0.423 106 L N 2.310 123.746 121.223 0.353 0.000 2.262 106 L HA 0.419 4.760 4.340 0.000 0.000 0.288 106 L C 0.206 177.228 176.870 0.253 0.000 1.035 106 L CA -0.342 54.651 54.840 0.256 0.000 0.820 106 L CB 1.338 43.483 42.059 0.142 0.000 1.204 106 L HN 0.711 nan 8.230 nan 0.000 0.424 107 E N 3.055 123.139 120.200 -0.194 0.000 2.324 107 E HA 0.210 4.560 4.350 0.000 0.000 0.271 107 E C -0.649 175.755 176.600 -0.327 0.000 1.028 107 E CA -0.786 55.107 56.400 -0.844 0.000 0.890 107 E CB 0.752 29.758 29.700 -1.156 0.000 1.004 107 E HN 0.311 nan 8.360 nan 0.000 0.431 108 L N 4.311 125.405 121.223 -0.215 0.000 2.453 108 L HA 0.055 4.396 4.340 0.000 0.000 0.261 108 L C 1.282 178.061 176.870 -0.151 0.000 1.179 108 L CA 0.192 54.965 54.840 -0.111 0.000 0.813 108 L CB 0.486 42.523 42.059 -0.036 0.000 1.110 108 L HN 0.748 nan 8.230 nan 0.000 0.466 109 D N -0.243 120.097 120.400 -0.100 0.000 2.144 109 D HA -0.049 4.591 4.640 0.000 0.000 0.207 109 D C 0.179 176.433 176.300 -0.076 0.000 0.970 109 D CA 0.653 54.595 54.000 -0.096 0.000 0.853 109 D CB 0.134 40.893 40.800 -0.068 0.000 1.007 109 D HN 0.342 nan 8.370 nan 0.000 0.469 110 E N 1.799 121.968 120.200 -0.052 0.000 2.151 110 E HA 0.318 4.668 4.350 0.000 0.000 0.275 110 E C -2.309 174.276 176.600 -0.026 0.000 0.936 110 E CA -2.477 53.901 56.400 -0.036 0.000 0.777 110 E CB 1.906 31.591 29.700 -0.026 0.000 1.108 110 E HN 0.167 nan 8.360 nan 0.000 0.401 111 P HA 0.026 nan 4.420 nan 0.000 0.265 111 P C -0.177 177.128 177.300 0.009 0.000 1.193 111 P CA -0.107 62.991 63.100 -0.003 0.000 0.765 111 P CB 0.643 32.343 31.700 0.001 0.000 0.823 112 L N 2.520 123.757 121.223 0.023 0.000 2.426 112 L HA 0.159 4.499 4.340 0.000 0.000 0.271 112 L C 1.237 178.125 176.870 0.029 0.000 1.169 112 L CA 0.417 55.275 54.840 0.029 0.000 0.836 112 L CB -0.301 41.787 42.059 0.047 0.000 1.112 112 L HN 0.313 nan 8.230 nan 0.000 0.465 113 T N 4.291 118.860 114.554 0.025 0.000 2.737 113 T HA 0.303 4.653 4.350 0.000 0.000 0.296 113 T C 0.253 174.974 174.700 0.036 0.000 0.922 113 T CA -0.410 61.705 62.100 0.024 0.000 1.079 113 T CB 0.016 68.894 68.868 0.017 0.000 0.892 113 T HN 0.276 nan 8.240 nan 0.000 0.514 114 L N 5.290 126.535 121.223 0.036 0.000 2.410 114 L HA 0.321 4.661 4.340 0.000 0.000 0.273 114 L C 0.684 177.581 176.870 0.045 0.000 1.144 114 L CA -0.081 54.785 54.840 0.044 0.000 0.863 114 L CB 0.034 42.115 42.059 0.037 0.000 1.140 114 L HN 0.861 nan 8.230 nan 0.000 0.463 115 N N -0.417 118.318 118.700 0.059 0.000 3.364 115 N HA 0.183 4.923 4.740 0.000 0.000 0.294 115 N C -0.100 175.449 175.510 0.065 0.000 1.562 115 N CA -0.737 52.353 53.050 0.068 0.000 0.862 115 N CB 0.846 39.388 38.487 0.091 0.000 1.691 115 N HN 0.129 nan 8.380 nan 0.000 0.572 116 S N -1.491 114.249 115.700 0.067 0.000 2.507 116 S HA -0.003 4.467 4.470 0.000 0.000 0.235 116 S C 0.245 174.714 174.600 -0.218 0.000 0.988 116 S CA 0.819 58.975 58.200 -0.073 0.000 0.944 116 S CB -0.615 62.517 63.200 -0.113 0.000 0.762 116 S HN 0.501 nan 8.310 nan 0.000 0.526 117 Y N -0.353 119.914 120.300 -0.055 0.000 2.462 117 Y HA 0.366 4.916 4.550 0.000 0.000 0.253 117 Y C 0.435 176.316 175.900 -0.031 0.000 1.095 117 Y CA -0.344 57.720 58.100 -0.061 0.000 1.283 117 Y CB 0.570 39.004 38.460 -0.042 0.000 1.138 117 Y HN -0.056 nan 8.280 nan 0.000 0.522 118 V N 1.248 121.245 119.914 0.139 0.000 2.304 118 V HA 0.414 4.534 4.120 0.000 0.000 0.278 118 V C -0.425 175.720 176.094 0.084 0.000 1.018 118 V CA -0.241 62.120 62.300 0.101 0.000 0.814 118 V CB 1.023 32.902 31.823 0.094 0.000 1.021 118 V HN 0.073 nan 8.190 nan 0.000 0.440 119 T N 7.488 122.101 114.554 0.099 0.000 3.011 119 T HA 0.413 4.763 4.350 0.000 0.000 0.303 119 T C -2.877 171.962 174.700 0.231 0.000 0.997 119 T CA -1.054 61.125 62.100 0.132 0.000 1.007 119 T CB 2.596 71.533 68.868 0.116 0.000 1.017 119 T HN 0.334 nan 8.240 nan 0.000 0.443 120 P HA 0.248 nan 4.420 nan 0.000 0.269 120 P C -0.427 176.953 177.300 0.134 0.000 1.209 120 P CA -0.491 62.699 63.100 0.150 0.000 0.776 120 P CB 0.335 32.067 31.700 0.054 0.000 0.876 121 I N 1.044 121.634 120.570 0.034 0.000 3.021 121 I HA 0.316 4.486 4.170 0.000 0.000 0.303 121 I C 0.415 176.339 176.117 -0.321 0.000 1.044 121 I CA -0.500 60.588 61.300 -0.354 0.000 1.266 121 I CB -0.236 37.397 38.000 -0.612 0.000 1.447 121 I HN 0.232 nan 8.210 nan 0.000 0.593 122 C N 3.481 122.486 119.300 -0.492 0.000 2.365 122 C HA 0.567 5.027 4.460 0.000 0.000 0.351 122 C C -0.072 174.734 174.990 -0.306 0.000 1.240 122 C CA -0.296 58.407 59.018 -0.524 0.000 2.062 122 C CB 0.403 27.471 27.740 -1.121 0.000 2.387 122 C HN 0.442 nan 8.230 nan 0.000 0.537 123 I N 3.700 124.172 120.570 -0.163 0.000 2.428 123 I HA 0.340 4.510 4.170 0.000 0.000 0.279 123 I C 0.638 176.803 176.117 0.079 0.000 1.040 123 I CA -0.329 60.960 61.300 -0.018 0.000 1.171 123 I CB 0.325 38.297 38.000 -0.047 0.000 1.312 123 I HN 0.769 nan 8.210 nan 0.000 0.470 124 A N 6.242 129.207 122.820 0.241 0.000 2.327 124 A HA 0.403 4.724 4.320 0.000 0.000 0.283 124 A C 0.599 178.309 177.584 0.210 0.000 1.127 124 A CA -0.617 51.607 52.037 0.310 0.000 0.810 124 A CB 0.401 19.666 19.000 0.442 0.000 1.066 124 A HN 0.756 nan 8.150 nan 0.000 0.492 125 D N 1.805 122.314 120.400 0.182 0.000 2.278 125 D HA -0.145 4.495 4.640 0.000 0.000 0.234 125 D C 0.897 177.270 176.300 0.122 0.000 1.344 125 D CA 0.508 54.590 54.000 0.137 0.000 0.892 125 D CB 0.465 41.347 40.800 0.136 0.000 1.204 125 D HN 0.561 nan 8.370 nan 0.000 0.489 126 K N 0.096 120.541 120.400 0.075 0.000 2.001 126 K HA -0.293 4.027 4.320 0.000 0.000 0.214 126 K C 2.132 178.729 176.600 -0.006 0.000 1.050 126 K CA 2.297 58.602 56.287 0.029 0.000 0.934 126 K CB -0.276 32.232 32.500 0.014 0.000 0.718 126 K HN 0.519 nan 8.250 nan 0.000 0.443 127 E N -0.314 119.881 120.200 -0.009 0.000 2.110 127 E HA -0.192 4.158 4.350 0.000 0.000 0.193 127 E C -0.226 176.237 176.600 -0.229 0.000 0.988 127 E CA 1.277 57.610 56.400 -0.111 0.000 0.804 127 E CB -0.215 29.424 29.700 -0.101 0.000 0.745 127 E HN 0.381 nan 8.360 nan 0.000 0.458 128 Y N 0.672 120.922 120.300 -0.083 0.000 2.650 128 Y HA 0.272 4.822 4.550 0.000 0.000 0.343 128 Y C 0.778 176.585 175.900 -0.154 0.000 1.078 128 Y CA 0.376 58.382 58.100 -0.157 0.000 1.356 128 Y CB 0.047 38.539 38.460 0.053 0.000 1.204 128 Y HN 0.072 nan 8.280 nan 0.000 0.508 129 I N -0.853 119.367 120.570 -0.583 0.000 4.373 129 I HA -0.499 3.671 4.170 0.000 0.000 0.067 129 I C 1.214 176.479 176.117 -1.422 0.000 0.583 129 I CA 0.853 61.647 61.300 -0.843 0.000 1.116 129 I CB -1.252 36.161 38.000 -0.977 0.000 0.995 129 I HN 0.342 nan 8.210 nan 0.000 0.167 130 F N 1.296 120.699 119.950 -0.912 0.000 2.171 130 F HA -0.124 4.403 4.527 0.000 0.000 0.300 130 F C 2.430 177.831 175.800 -0.666 0.000 1.090 130 F CA 1.950 59.325 58.000 -1.041 0.000 1.293 130 F CB -0.366 38.288 39.000 -0.578 0.000 1.013 130 F HN 0.196 nan 8.300 nan 0.000 0.486 131 L N 0.642 121.642 121.223 -0.372 0.000 2.056 131 L HA -0.151 4.189 4.340 0.000 0.000 0.207 131 L C 0.914 177.603 176.870 -0.302 0.000 1.078 131 L CA 1.648 56.302 54.840 -0.309 0.000 0.749 131 L CB -0.487 41.331 42.059 -0.402 0.000 0.901 131 L HN 0.140 nan 8.230 nan 0.000 0.433 132 K N -0.051 120.159 120.400 -0.316 0.000 3.173 132 K HA 0.084 4.405 4.320 0.000 0.000 0.255 132 K C 0.053 176.735 176.600 0.137 0.000 1.235 132 K CA -0.264 55.937 56.287 -0.144 0.000 1.250 132 K CB 0.116 32.528 32.500 -0.146 0.000 1.382 132 K HN 0.122 nan 8.250 nan 0.000 0.421 133 F N 0.010 119.881 119.950 -0.131 0.000 2.682 133 F HA 0.242 4.769 4.527 0.000 0.000 0.308 133 F C 1.440 177.193 175.800 -0.080 0.000 1.093 133 F CA -0.782 57.161 58.000 -0.095 0.000 1.244 133 F CB 0.295 39.259 39.000 -0.059 0.000 1.052 133 F HN 0.399 nan 8.300 nan 0.000 0.573 134 G N 1.078 109.932 108.800 0.090 0.000 2.176 134 G HA2 -0.186 3.774 3.960 0.000 0.000 0.252 134 G HA3 -0.186 3.774 3.960 0.000 0.000 0.252 134 G C 0.118 175.016 174.900 -0.004 0.000 1.024 134 G CA 0.486 45.594 45.100 0.013 0.000 0.755 134 G HN 0.335 nan 8.290 nan 0.000 0.507 135 S N -1.554 114.145 115.700 -0.001 0.000 2.570 135 S HA 0.707 5.177 4.470 0.000 0.000 0.286 135 S C 0.064 174.587 174.600 -0.129 0.000 1.143 135 S CA 0.125 58.288 58.200 -0.061 0.000 0.921 135 S CB 1.745 64.898 63.200 -0.079 0.000 1.108 135 S HN 1.652 nan 8.310 nan 0.000 0.456 136 G N 1.256 109.923 108.800 -0.222 0.000 2.619 136 G HA2 0.623 4.583 3.960 0.000 0.000 0.296 136 G HA3 0.623 4.583 3.960 0.000 0.000 0.296 136 G C -2.236 172.466 174.900 -0.331 0.000 1.334 136 G CA -0.389 44.469 45.100 -0.404 0.000 0.934 136 G HN 0.467 nan 8.290 nan 0.000 0.476 137 Y N 1.193 121.411 120.300 -0.137 0.000 2.504 137 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 137 Y C 0.417 176.291 175.900 -0.043 0.000 0.974 137 Y CA -0.947 57.179 58.100 0.042 0.000 1.232 137 Y CB 1.347 39.999 38.460 0.320 0.000 1.108 137 Y HN 0.215 nan 8.280 nan 0.000 0.509 138 V N 4.751 124.755 119.914 0.149 0.000 2.509 138 V HA 0.576 4.696 4.120 0.000 0.000 0.284 138 V C -0.217 175.878 176.094 0.002 0.000 1.047 138 V CA -0.154 62.195 62.300 0.081 0.000 0.952 138 V CB 1.330 33.228 31.823 0.127 0.000 0.988 138 V HN 0.849 nan 8.190 nan 0.000 0.469 139 S N 2.975 118.611 115.700 -0.107 0.000 2.638 139 S HA 1.012 5.482 4.470 0.000 0.000 0.274 139 S C -0.389 174.066 174.600 -0.242 0.000 1.157 139 S CA -0.234 57.784 58.200 -0.302 0.000 0.826 139 S CB 2.096 64.815 63.200 -0.802 0.000 1.139 139 S HN 1.784 nan 8.310 nan 0.000 0.474 140 G N -0.596 107.976 108.800 -0.379 0.000 2.347 140 G HA2 0.233 4.193 3.960 0.000 0.000 0.321 140 G HA3 0.233 4.193 3.960 0.000 0.000 0.321 140 G C -0.893 173.818 174.900 -0.315 0.000 1.412 140 G CA -0.791 44.111 45.100 -0.330 0.000 0.990 140 G HN 0.662 nan 8.290 nan 0.000 0.637 141 W N 1.096 122.381 121.300 -0.024 0.000 3.353 141 W HA 0.315 4.975 4.660 0.000 0.000 0.304 141 W C 1.447 177.949 176.519 -0.028 0.000 1.273 141 W CA 0.255 57.581 57.345 -0.032 0.000 1.773 141 W CB 0.414 29.858 29.460 -0.027 0.000 1.095 141 W HN 0.885 nan 8.180 nan 0.000 0.676 142 G N 1.319 110.201 108.800 0.136 0.000 2.590 142 G HA2 0.020 3.980 3.960 0.000 0.000 0.276 142 G HA3 0.020 3.980 3.960 0.000 0.000 0.276 142 G C 0.494 175.419 174.900 0.041 0.000 1.337 142 G CA -0.563 44.594 45.100 0.095 0.000 1.030 142 G HN -0.128 nan 8.290 nan 0.000 0.534 143 R N -1.325 119.196 120.500 0.035 0.000 2.505 143 R HA -0.061 4.279 4.340 0.000 0.000 0.274 143 R C 1.205 177.446 176.300 -0.098 0.000 0.955 143 R CA 0.009 56.108 56.100 -0.001 0.000 1.109 143 R CB 0.216 30.538 30.300 0.036 0.000 0.890 143 R HN 0.213 nan 8.270 nan 0.000 0.415 144 V N 3.371 123.146 119.914 -0.233 0.000 3.174 144 V HA 0.072 4.192 4.120 0.000 0.000 0.254 144 V C 0.085 175.657 176.094 -0.869 0.000 1.120 144 V CA 1.380 63.324 62.300 -0.594 0.000 1.114 144 V CB -0.117 31.214 31.823 -0.820 0.000 0.756 144 V HN 0.453 nan 8.190 nan 0.000 0.467 148 R N 2.659 123.226 120.500 0.111 0.000 2.288 148 R HA 0.019 4.359 4.340 0.000 0.000 0.345 148 R C -0.656 175.717 176.300 0.121 0.000 1.094 148 R CA 1.199 57.359 56.100 0.100 0.000 0.897 148 R CB -1.489 28.858 30.300 0.080 0.000 2.636 148 R HN 1.062 nan 8.270 nan 0.000 0.491 149 G N 2.778 111.656 108.800 0.130 0.000 2.462 149 G HA2 0.221 4.181 3.960 0.000 0.000 0.424 149 G HA3 0.221 4.181 3.960 0.000 0.000 0.424 149 G C -0.977 174.035 174.900 0.186 0.000 1.573 149 G CA -0.451 44.740 45.100 0.152 0.000 0.913 149 G HN 0.620 nan 8.290 nan 0.000 0.672 150 R N -0.398 120.186 120.500 0.140 0.000 1.234 150 R HA -0.079 4.261 4.340 0.000 0.000 0.419 150 R C -0.206 176.114 176.300 0.033 0.000 1.334 150 R CA 0.964 57.130 56.100 0.110 0.000 1.106 150 R CB -1.221 29.202 30.300 0.205 0.000 3.296 150 R HN 0.897 nan 8.270 nan 0.000 0.499 151 S N 1.225 116.946 115.700 0.034 0.000 2.537 151 S HA 0.639 5.109 4.470 0.000 0.000 0.301 151 S C -0.191 174.427 174.600 0.030 0.000 1.092 151 S CA -0.263 57.957 58.200 0.033 0.000 1.048 151 S CB 1.939 65.178 63.200 0.066 0.000 1.053 151 S HN 0.647 nan 8.310 nan 0.000 0.501 152 A N 1.990 124.835 122.820 0.041 0.000 2.444 152 A HA 0.307 4.627 4.320 0.000 0.000 0.287 152 A C 1.414 179.122 177.584 0.207 0.000 1.195 152 A CA -0.048 52.022 52.037 0.055 0.000 0.858 152 A CB -0.356 18.638 19.000 -0.010 0.000 1.117 152 A HN 0.884 nan 8.150 nan 0.000 0.521 153 T N 3.024 117.659 114.554 0.134 0.000 2.622 153 T HA -0.093 4.258 4.350 0.000 0.000 0.266 153 T C 0.769 175.623 174.700 0.257 0.000 1.047 153 T CA 1.587 63.777 62.100 0.150 0.000 1.159 153 T CB -0.561 68.329 68.868 0.037 0.000 0.863 153 T HN 0.567 nan 8.240 nan 0.000 0.422 154 I N 2.576 123.178 120.570 0.054 0.000 2.304 154 I HA 0.372 4.542 4.170 0.000 0.000 0.291 154 I C -0.170 175.816 176.117 -0.218 0.000 1.018 154 I CA -1.181 60.022 61.300 -0.161 0.000 1.260 154 I CB 0.808 38.572 38.000 -0.395 0.000 1.390 154 I HN 0.107 nan 8.210 nan 0.000 0.475 155 L N 6.465 127.481 121.223 -0.345 0.000 2.862 155 L HA -0.156 4.184 4.340 0.000 0.000 0.297 155 L C 0.238 176.863 176.870 -0.408 0.000 1.190 155 L CA 1.382 55.730 54.840 -0.820 0.000 0.902 155 L CB -0.173 41.476 42.059 -0.682 0.000 1.236 155 L HN 0.587 nan 8.230 nan 0.000 0.485 156 Q N 4.341 123.898 119.800 -0.404 0.000 2.222 156 Q HA 0.394 4.734 4.340 0.000 0.000 0.252 156 Q C -0.872 175.073 176.000 -0.091 0.000 0.926 156 Q CA -0.257 55.454 55.803 -0.153 0.000 0.899 156 Q CB 1.896 30.555 28.738 -0.131 0.000 1.250 156 Q HN 0.643 nan 8.270 nan 0.000 0.441 157 Y N 0.461 120.651 120.300 -0.182 0.000 2.638 157 Y HA 0.835 5.386 4.550 0.000 0.000 0.339 157 Y C -1.949 173.937 175.900 -0.023 0.000 1.084 157 Y CA -1.757 56.231 58.100 -0.187 0.000 1.068 157 Y CB 1.090 39.388 38.460 -0.269 0.000 1.294 157 Y HN 0.470 nan 8.280 nan 0.000 0.480 158 L N 1.938 123.099 121.223 -0.104 0.000 2.612 158 L HA 0.519 4.859 4.340 0.000 0.000 0.256 158 L C -1.628 175.332 176.870 0.151 0.000 0.949 158 L CA -0.741 54.048 54.840 -0.085 0.000 0.867 158 L CB 2.395 44.453 42.059 -0.001 0.000 1.417 158 L HN 0.873 nan 8.230 nan 0.000 0.414 159 K N 2.337 122.803 120.400 0.110 0.000 2.159 159 K HA 0.810 5.130 4.320 0.000 0.000 0.266 159 K C -1.246 175.420 176.600 0.109 0.000 0.975 159 K CA -0.604 55.693 56.287 0.017 0.000 0.865 159 K CB 1.424 33.845 32.500 -0.132 0.000 1.087 159 K HN 0.526 nan 8.250 nan 0.000 0.446 160 V N 2.406 122.337 119.914 0.029 0.000 2.443 160 V HA 0.606 4.726 4.120 0.000 0.000 0.293 160 V C -2.615 173.471 176.094 -0.012 0.000 1.021 160 V CA -2.538 59.806 62.300 0.074 0.000 0.848 160 V CB 1.136 33.015 31.823 0.094 0.000 0.998 160 V HN 0.725 nan 8.190 nan 0.000 0.424 161 P HA 0.219 nan 4.420 nan 0.000 0.271 161 P C -0.111 177.137 177.300 -0.086 0.000 1.216 161 P CA -0.260 62.768 63.100 -0.120 0.000 0.776 161 P CB 1.453 33.008 31.700 -0.242 0.000 0.881 162 L N 3.389 124.578 121.223 -0.056 0.000 2.410 162 L HA 0.168 4.509 4.340 0.000 0.000 0.273 162 L C -0.207 176.608 176.870 -0.090 0.000 1.152 162 L CA -0.243 54.564 54.840 -0.054 0.000 0.855 162 L CB 0.662 42.675 42.059 -0.077 0.000 1.129 162 L HN 0.136 nan 8.230 nan 0.000 0.463 163 V N 4.117 123.954 119.914 -0.129 0.000 2.495 163 V HA 0.158 4.278 4.120 0.000 0.000 0.298 163 V C -0.162 175.820 176.094 -0.188 0.000 1.031 163 V CA -0.810 61.347 62.300 -0.239 0.000 0.871 163 V CB 2.119 33.594 31.823 -0.581 0.000 0.988 163 V HN 0.838 nan 8.190 nan 0.000 0.432 164 D N 3.427 123.751 120.400 -0.125 0.000 2.357 164 D HA 0.126 4.766 4.640 0.000 0.000 0.242 164 D C 1.396 177.648 176.300 -0.081 0.000 1.153 164 D CA -0.053 53.902 54.000 -0.075 0.000 0.918 164 D CB 0.881 41.659 40.800 -0.037 0.000 1.181 164 D HN 0.592 nan 8.370 nan 0.000 0.435 165 R N 2.452 122.924 120.500 -0.045 0.000 2.073 165 R HA -0.166 4.174 4.340 0.000 0.000 0.234 165 R C 1.899 178.183 176.300 -0.028 0.000 1.134 165 R CA 1.745 57.828 56.100 -0.029 0.000 0.952 165 R CB -0.849 29.445 30.300 -0.010 0.000 0.850 165 R HN 0.445 nan 8.270 nan 0.000 0.433 166 A N 0.412 123.219 122.820 -0.022 0.000 1.883 166 A HA -0.144 4.176 4.320 0.000 0.000 0.217 166 A C 2.326 179.907 177.584 -0.004 0.000 1.186 166 A CA 2.110 54.141 52.037 -0.010 0.000 0.624 166 A CB -1.160 17.836 19.000 -0.007 0.000 0.822 166 A HN 0.546 nan 8.150 nan 0.000 0.444 167 T N -1.513 113.033 114.554 -0.014 0.000 2.812 167 T HA -0.146 4.204 4.350 0.000 0.000 0.264 167 T C 1.945 176.636 174.700 -0.015 0.000 1.042 167 T CA 1.339 63.443 62.100 0.007 0.000 1.140 167 T CB -0.611 68.277 68.868 0.033 0.000 0.870 167 T HN 0.604 nan 8.240 nan 0.000 0.445 168 c N 1.324 119.858 118.600 -0.110 0.000 2.450 168 c HA 0.117 4.687 4.570 0.000 0.000 0.279 168 c C 2.580 176.685 174.090 0.025 0.000 1.335 168 c CA 0.075 56.331 56.329 -0.122 0.000 1.749 168 c CB -1.570 40.809 42.510 -0.217 0.000 1.963 168 c HN 0.456 nan 8.230 nan 0.000 0.501 169 L N 0.551 121.785 121.223 0.018 0.000 2.081 169 L HA -0.158 4.182 4.340 0.000 0.000 0.212 169 L C 2.624 179.534 176.870 0.066 0.000 1.080 169 L CA 1.777 56.644 54.840 0.044 0.000 0.754 169 L CB -1.019 41.052 42.059 0.020 0.000 0.893 169 L HN 0.473 nan 8.230 nan 0.000 0.433 170 R N -0.458 120.083 120.500 0.069 0.000 2.307 170 R HA -0.032 4.308 4.340 0.000 0.000 0.199 170 R C 1.803 178.177 176.300 0.123 0.000 1.000 170 R CA 0.983 57.134 56.100 0.084 0.000 1.023 170 R CB 0.029 30.376 30.300 0.078 0.000 0.908 170 R HN 0.431 nan 8.270 nan 0.000 0.473 171 S N -1.477 114.324 115.700 0.168 0.000 2.539 171 S HA 0.061 4.532 4.470 0.000 0.000 0.221 171 S C 0.685 175.403 174.600 0.197 0.000 0.987 171 S CA -0.437 57.888 58.200 0.207 0.000 0.929 171 S CB 0.773 64.184 63.200 0.351 0.000 0.832 171 S HN -0.032 nan 8.310 nan 0.000 0.492 172 T N 1.425 116.090 114.554 0.185 0.000 2.928 172 T HA 0.409 4.759 4.350 0.000 0.000 0.284 172 T C 0.792 175.584 174.700 0.153 0.000 1.008 172 T CA -0.491 61.753 62.100 0.240 0.000 1.057 172 T CB 1.254 70.284 68.868 0.271 0.000 1.018 172 T HN 0.170 nan 8.240 nan 0.000 0.493 173 K N 1.832 122.331 120.400 0.165 0.000 2.044 173 K HA 0.127 4.447 4.320 0.000 0.000 0.204 173 K C 0.202 176.758 176.600 -0.074 0.000 1.045 173 K CA 0.875 57.093 56.287 -0.115 0.000 0.951 173 K CB -0.014 32.157 32.500 -0.548 0.000 0.738 173 K HN 0.454 nan 8.250 nan 0.000 0.443 174 F N 1.405 121.352 119.950 -0.006 0.000 2.375 174 F HA 0.114 4.641 4.527 0.000 0.000 0.313 174 F C 0.839 176.620 175.800 -0.032 0.000 1.176 174 F CA -0.684 57.278 58.000 -0.063 0.000 1.142 174 F CB 0.156 39.033 39.000 -0.204 0.000 1.275 174 F HN -0.236 nan 8.300 nan 0.000 0.544 175 T N 2.930 117.538 114.554 0.090 0.000 2.738 175 T HA 0.319 4.669 4.350 0.000 0.000 0.293 175 T C 0.130 174.717 174.700 -0.188 0.000 0.913 175 T CA -0.049 61.922 62.100 -0.214 0.000 1.103 175 T CB -0.602 67.930 68.868 -0.558 0.000 0.880 175 T HN 0.258 nan 8.240 nan 0.000 0.526 176 I N 5.082 125.619 120.570 -0.056 0.000 2.269 176 I HA 0.238 4.408 4.170 0.000 0.000 0.293 176 I C 0.025 176.154 176.117 0.019 0.000 1.106 176 I CA -0.656 60.718 61.300 0.122 0.000 1.248 176 I CB -0.120 37.948 38.000 0.113 0.000 1.444 176 I HN 0.574 nan 8.210 nan 0.000 0.497 177 Y N 3.149 123.542 120.300 0.155 0.000 2.557 177 Y HA 0.092 4.643 4.550 0.000 0.000 0.436 177 Y C 1.974 177.932 175.900 0.097 0.000 1.403 177 Y CA -0.403 57.768 58.100 0.118 0.000 1.960 177 Y CB -0.236 38.305 38.460 0.136 0.000 1.785 177 Y HN 0.513 nan 8.280 nan 0.000 0.640 178 S N -0.835 115.028 115.700 0.271 0.000 2.503 178 S HA -0.062 4.409 4.470 0.000 0.000 0.215 178 S C 0.898 175.559 174.600 0.102 0.000 1.003 178 S CA 0.250 58.534 58.200 0.141 0.000 0.910 178 S CB -0.758 62.492 63.200 0.083 0.000 0.790 178 S HN 0.756 nan 8.310 nan 0.000 0.514 179 N N 2.226 120.994 118.700 0.114 0.000 2.521 179 N HA 0.018 4.758 4.740 0.000 0.000 0.188 179 N C 0.725 176.325 175.510 0.151 0.000 1.146 179 N CA 0.150 53.225 53.050 0.042 0.000 0.893 179 N CB -0.209 38.291 38.487 0.022 0.000 0.975 179 N HN 0.564 nan 8.380 nan 0.000 0.451 180 M N -0.561 119.139 119.600 0.167 0.000 2.727 180 M HA 0.640 5.120 4.480 0.000 0.000 0.300 180 M C -1.390 174.980 176.300 0.116 0.000 1.246 180 M CA -0.974 54.367 55.300 0.067 0.000 0.835 180 M CB 1.823 34.450 32.600 0.045 0.000 1.755 180 M HN -0.070 nan 8.290 nan 0.000 0.473 181 F N -0.823 119.114 119.950 -0.021 0.000 2.645 181 F HA 0.788 5.315 4.527 0.000 0.000 0.310 181 F C -1.545 174.216 175.800 -0.064 0.000 1.102 181 F CA -1.214 56.754 58.000 -0.053 0.000 0.952 181 F CB 0.935 39.890 39.000 -0.074 0.000 1.326 181 F HN 0.917 nan 8.300 nan 0.000 0.456 182 c N 2.375 121.071 118.600 0.159 0.000 2.397 182 c HA 0.989 5.559 4.570 0.000 0.000 0.343 182 c C -0.480 173.686 174.090 0.128 0.000 1.188 182 c CA 0.348 56.680 56.329 0.005 0.000 1.992 182 c CB 0.358 42.792 42.510 -0.125 0.000 2.358 182 c HN 1.491 nan 8.230 nan 0.000 0.518 183 A N 3.965 126.875 122.820 0.149 0.000 2.530 183 A HA 0.590 4.910 4.320 0.000 0.000 0.297 183 A C -1.169 176.552 177.584 0.228 0.000 1.059 183 A CA -0.362 51.755 52.037 0.134 0.000 0.782 183 A CB 0.165 19.262 19.000 0.160 0.000 1.301 183 A HN 0.747 nan 8.150 nan 0.000 0.394 184 F N 3.074 123.109 119.950 0.143 0.000 2.456 184 F HA 0.268 4.795 4.527 0.000 0.000 0.358 184 F C 1.898 177.749 175.800 0.085 0.000 1.095 184 F CA 0.381 58.444 58.000 0.105 0.000 1.216 184 F CB 0.813 39.854 39.000 0.068 0.000 1.125 184 F HN 0.769 nan 8.300 nan 0.000 0.549 185 H N 1.878 121.100 119.070 0.252 0.000 2.270 185 H HA -0.121 4.435 4.556 0.000 0.000 0.299 185 H C 0.538 175.935 175.328 0.116 0.000 1.077 185 H CA 1.520 57.719 56.048 0.251 0.000 1.294 185 H CB -0.195 29.684 29.762 0.196 0.000 1.371 185 H HN 0.553 nan 8.280 nan 0.000 0.491 186 E N 1.483 121.871 120.200 0.314 0.000 2.292 186 E HA 0.234 4.584 4.350 0.000 0.000 0.265 186 E C 0.309 177.015 176.600 0.175 0.000 1.093 186 E CA -0.053 56.470 56.400 0.205 0.000 0.922 186 E CB 0.379 30.202 29.700 0.205 0.000 1.001 186 E HN 0.275 nan 8.360 nan 0.000 0.444 187 G N 4.594 113.434 108.800 0.066 0.000 2.340 187 G HA2 0.082 4.042 3.960 0.000 0.000 0.245 187 G HA3 0.082 4.042 3.960 0.000 0.000 0.245 187 G C -0.475 174.445 174.900 0.034 0.000 1.294 187 G CA -0.306 44.810 45.100 0.026 0.000 0.896 187 G HN 0.873 nan 8.290 nan 0.000 0.522 188 K N 1.052 121.428 120.400 -0.041 0.000 5.292 188 K HA -0.221 4.099 4.320 0.000 0.000 0.616 188 K C -0.938 175.711 176.600 0.083 0.000 2.155 188 K CA 1.004 57.268 56.287 -0.038 0.000 1.564 188 K CB -0.116 32.268 32.500 -0.194 0.000 1.855 188 K HN 0.547 nan 8.250 nan 0.000 0.268 189 D N 0.735 121.188 120.400 0.089 0.000 2.692 189 D HA 0.326 4.967 4.640 0.000 0.000 0.303 189 D C -0.300 176.072 176.300 0.120 0.000 1.278 189 D CA 0.182 54.269 54.000 0.146 0.000 0.852 189 D CB 1.543 42.419 40.800 0.127 0.000 1.375 189 D HN 0.624 nan 8.370 nan 0.000 0.453 190 S N -0.405 115.393 115.700 0.163 0.000 2.423 190 S HA 0.604 5.074 4.470 0.000 0.000 0.244 190 S C 0.347 174.992 174.600 0.076 0.000 1.267 190 S CA -0.159 58.117 58.200 0.125 0.000 0.988 190 S CB 0.389 63.697 63.200 0.180 0.000 0.978 190 S HN 0.820 nan 8.310 nan 0.000 0.506 191 c N -1.407 117.233 118.600 0.066 0.000 3.034 191 c HA 0.290 4.860 4.570 0.000 0.000 0.336 191 c C -1.129 173.011 174.090 0.083 0.000 1.304 191 c CA -0.615 55.755 56.329 0.067 0.000 1.197 191 c CB 0.605 43.150 42.510 0.058 0.000 1.373 191 c HN 0.993 nan 8.230 nan 0.000 0.459 192 Q N 0.952 120.812 119.800 0.100 0.000 2.368 192 Q HA 0.315 4.655 4.340 0.000 0.000 0.331 192 Q C 1.303 177.364 176.000 0.102 0.000 1.086 192 Q CA 2.294 58.169 55.803 0.120 0.000 1.031 192 Q CB 0.250 29.061 28.738 0.122 0.000 1.125 192 Q HN 1.958 nan 8.270 nan 0.000 0.389 193 G N 4.208 113.068 108.800 0.101 0.000 2.363 193 G HA2 -0.277 3.684 3.960 0.000 0.000 0.238 193 G HA3 -0.277 3.684 3.960 0.000 0.000 0.238 193 G C 0.488 175.444 174.900 0.093 0.000 1.062 193 G CA 0.346 45.505 45.100 0.097 0.000 0.629 193 G HN 0.743 nan 8.290 nan 0.000 0.514 194 D N 1.481 121.930 120.400 0.082 0.000 2.317 194 D HA 0.157 4.797 4.640 0.000 0.000 0.211 194 D C 1.426 177.764 176.300 0.062 0.000 0.966 194 D CA 0.922 54.967 54.000 0.075 0.000 0.876 194 D CB -0.126 40.716 40.800 0.070 0.000 0.927 194 D HN 0.444 nan 8.370 nan 0.000 0.519 195 S N -0.276 115.455 115.700 0.052 0.000 2.593 195 S HA 0.271 4.741 4.470 0.000 0.000 0.300 195 S C 1.633 176.219 174.600 -0.024 0.000 1.267 195 S CA 0.652 58.881 58.200 0.048 0.000 1.065 195 S CB 0.828 64.074 63.200 0.077 0.000 0.807 195 S HN 0.474 nan 8.310 nan 0.000 0.499 196 G N 2.501 111.311 108.800 0.018 0.000 2.284 196 G HA2 -0.216 3.745 3.960 0.000 0.000 0.247 196 G HA3 -0.216 3.745 3.960 0.000 0.000 0.247 196 G C 0.575 175.509 174.900 0.057 0.000 1.012 196 G CA 0.097 45.195 45.100 -0.003 0.000 0.618 196 G HN 1.177 nan 8.290 nan 0.000 0.521 197 G N 1.350 110.196 108.800 0.076 0.000 2.680 197 G HA2 0.430 4.390 3.960 0.000 0.000 0.274 197 G HA3 0.430 4.390 3.960 0.000 0.000 0.274 197 G C -1.546 173.448 174.900 0.157 0.000 1.292 197 G CA 0.406 45.571 45.100 0.108 0.000 1.007 197 G HN 0.530 nan 8.290 nan 0.000 0.578 198 P HA 0.199 nan 4.420 nan 0.000 0.282 198 P C -1.102 176.348 177.300 0.250 0.000 1.259 198 P CA -0.331 62.892 63.100 0.206 0.000 0.826 198 P CB 1.539 33.383 31.700 0.240 0.000 1.064 199 H N 1.660 120.816 119.070 0.143 0.000 2.991 199 H HA 0.426 4.983 4.556 0.000 0.000 0.304 199 H C -1.449 173.935 175.328 0.093 0.000 1.040 199 H CA -0.658 55.446 56.048 0.094 0.000 1.410 199 H CB 0.649 30.425 29.762 0.024 0.000 1.529 199 H HN 0.175 nan 8.280 nan 0.000 0.509 200 V N 2.610 122.477 119.914 -0.079 0.000 2.815 200 V HA 0.756 4.876 4.120 0.000 0.000 0.314 200 V C 0.022 176.077 176.094 -0.064 0.000 1.064 200 V CA -0.732 61.556 62.300 -0.021 0.000 0.952 200 V CB 1.612 33.401 31.823 -0.058 0.000 1.020 200 V HN 0.767 nan 8.190 nan 0.000 0.439 201 T N 0.191 114.747 114.554 0.003 0.000 2.824 201 T HA 0.657 5.007 4.350 0.000 0.000 0.282 201 T C -0.620 174.124 174.700 0.073 0.000 0.993 201 T CA -0.606 61.515 62.100 0.034 0.000 0.967 201 T CB 1.484 70.392 68.868 0.066 0.000 0.960 201 T HN 1.030 nan 8.240 nan 0.000 0.441 202 E N 1.481 121.754 120.200 0.121 0.000 2.146 202 E HA 0.482 4.832 4.350 0.000 0.000 0.282 202 E C -0.863 175.831 176.600 0.157 0.000 0.989 202 E CA -1.110 55.371 56.400 0.134 0.000 0.799 202 E CB 1.839 31.640 29.700 0.168 0.000 1.088 202 E HN 0.388 nan 8.360 nan 0.000 0.397 203 V N 4.563 124.546 119.914 0.114 0.000 2.284 203 V HA 0.051 4.171 4.120 0.000 0.000 0.260 203 V C -0.419 175.762 176.094 0.145 0.000 1.084 203 V CA 0.014 62.425 62.300 0.185 0.000 0.894 203 V CB -1.160 30.818 31.823 0.258 0.000 1.119 203 V HN 0.923 nan 8.190 nan 0.000 0.484 204 E N 4.544 124.821 120.200 0.129 0.000 2.442 204 E HA -0.210 4.140 4.350 0.000 0.000 0.177 204 E C 1.035 177.686 176.600 0.085 0.000 1.505 204 E CA 0.468 56.926 56.400 0.097 0.000 0.662 204 E CB -1.249 28.505 29.700 0.090 0.000 1.117 204 E HN 1.372 nan 8.360 nan 0.000 0.375 205 G N 0.507 109.356 108.800 0.083 0.000 5.347 205 G HA2 -0.404 3.556 3.960 0.000 0.000 0.299 205 G HA3 -0.404 3.556 3.960 0.000 0.000 0.299 205 G C 0.406 175.345 174.900 0.066 0.000 1.492 205 G CA 0.076 45.215 45.100 0.066 0.000 0.991 205 G HN 0.673 nan 8.290 nan 0.000 0.749 206 T N 2.949 117.536 114.554 0.056 0.000 2.695 206 T HA 0.423 4.774 4.350 0.000 0.000 0.264 206 T C 0.504 175.234 174.700 0.051 0.000 0.993 206 T CA 0.920 63.018 62.100 -0.004 0.000 1.248 206 T CB 0.535 69.438 68.868 0.057 0.000 0.946 206 T HN 0.633 nan 8.240 nan 0.000 0.526 207 S N 2.813 118.444 115.700 -0.115 0.000 2.545 207 S HA 0.538 5.008 4.470 0.000 0.000 0.275 207 S C -0.225 174.208 174.600 -0.279 0.000 1.299 207 S CA -0.558 57.564 58.200 -0.130 0.000 1.048 207 S CB 0.122 63.154 63.200 -0.280 0.000 0.938 207 S HN 0.475 nan 8.310 nan 0.000 0.496 208 F N 1.397 121.104 119.950 -0.404 0.000 2.546 208 F HA 0.458 4.985 4.527 0.000 0.000 0.320 208 F C 0.185 175.842 175.800 -0.238 0.000 1.076 208 F CA -0.987 56.785 58.000 -0.379 0.000 0.928 208 F CB 0.903 39.590 39.000 -0.522 0.000 1.189 208 F HN 0.275 nan 8.300 nan 0.000 0.465 209 L N 2.196 123.422 121.223 0.004 0.000 2.331 209 L HA 0.393 4.733 4.340 0.000 0.000 0.278 209 L C -0.036 176.925 176.870 0.151 0.000 1.106 209 L CA 0.071 54.937 54.840 0.043 0.000 0.824 209 L CB 0.943 43.012 42.059 0.017 0.000 1.142 209 L HN 0.876 nan 8.230 nan 0.000 0.443 210 T N 0.080 114.780 114.554 0.242 0.000 3.734 210 T HA 0.617 4.967 4.350 0.000 0.000 0.238 210 T C -0.219 174.705 174.700 0.373 0.000 1.205 210 T CA -0.222 62.028 62.100 0.250 0.000 1.606 210 T CB 0.542 69.504 68.868 0.158 0.000 0.832 210 T HN 0.930 nan 8.240 nan 0.000 0.655 211 G N 1.387 110.412 108.800 0.374 0.000 2.352 211 G HA2 0.407 4.367 3.960 0.000 0.000 0.305 211 G HA3 0.407 4.367 3.960 0.000 0.000 0.305 211 G C -1.990 173.089 174.900 0.299 0.000 1.537 211 G CA -1.043 44.280 45.100 0.371 0.000 0.959 211 G HN 0.365 nan 8.290 nan 0.000 0.668 212 I N 1.403 122.117 120.570 0.241 0.000 2.433 212 I HA 0.422 4.592 4.170 0.000 0.000 0.292 212 I C 0.540 176.779 176.117 0.204 0.000 1.001 212 I CA -1.050 60.373 61.300 0.204 0.000 1.119 212 I CB 1.325 39.411 38.000 0.144 0.000 1.289 212 I HN 0.760 nan 8.210 nan 0.000 0.438 213 I N 3.758 124.473 120.570 0.242 0.000 2.533 213 I HA 0.238 4.408 4.170 0.000 0.000 0.284 213 I C 0.737 176.830 176.117 -0.040 0.000 1.109 213 I CA 1.053 62.445 61.300 0.153 0.000 1.412 213 I CB 1.138 39.296 38.000 0.265 0.000 1.396 213 I HN 0.617 nan 8.210 nan 0.000 0.543 214 S N 6.053 121.600 115.700 -0.255 0.000 3.049 214 S HA 0.486 4.957 4.470 0.000 0.000 0.182 214 S C 0.084 174.762 174.600 0.130 0.000 0.725 214 S CA 0.077 58.258 58.200 -0.031 0.000 0.811 214 S CB -0.044 63.112 63.200 -0.073 0.000 0.801 214 S HN 0.857 nan 8.310 nan 0.000 0.627 215 W N 0.025 121.243 121.300 -0.136 0.000 4.015 215 W HA 0.664 5.324 4.660 0.000 0.000 0.390 215 W C -0.607 175.809 176.519 -0.172 0.000 1.178 215 W CA -0.480 56.811 57.345 -0.089 0.000 0.972 215 W CB 0.341 29.768 29.460 -0.055 0.000 1.819 215 W HN 0.737 nan 8.180 nan 0.000 0.630 216 G N 1.074 110.216 108.800 0.571 0.000 2.046 216 G HA2 0.156 4.116 3.960 0.000 0.000 0.245 216 G HA3 0.156 4.116 3.960 0.000 0.000 0.245 216 G C -0.960 174.106 174.900 0.277 0.000 1.723 216 G CA -0.940 44.352 45.100 0.319 0.000 0.909 216 G HN 0.464 nan 8.290 nan 0.000 0.737 220 c N 1.864 120.505 118.600 0.068 0.000 2.641 220 c HA 0.686 5.256 4.570 0.000 0.000 0.294 220 c C -0.957 173.166 174.090 0.056 0.000 1.496 220 c CA -0.363 56.004 56.329 0.063 0.000 1.672 220 c CB -0.965 41.586 42.510 0.069 0.000 2.763 220 c HN 0.376 nan 8.230 nan 0.000 0.545 221 V N 1.553 121.467 119.914 0.001 0.000 2.925 221 V HA 0.178 4.298 4.120 0.000 0.000 0.244 221 V C -1.258 174.804 176.094 -0.054 0.000 1.801 221 V CA -0.688 61.608 62.300 -0.007 0.000 0.828 221 V CB 0.521 32.352 31.823 0.013 0.000 1.220 221 V HN 0.479 nan 8.190 nan 0.000 0.506 222 K N 4.961 125.340 120.400 -0.035 0.000 2.438 222 K HA 0.296 4.616 4.320 0.000 0.000 0.270 222 K C 1.347 177.903 176.600 -0.073 0.000 1.095 222 K CA 0.959 57.218 56.287 -0.047 0.000 1.174 222 K CB -0.505 31.992 32.500 -0.005 0.000 0.830 222 K HN 2.113 nan 8.250 nan 0.000 0.487 223 G N 2.774 111.478 108.800 -0.160 0.000 2.349 223 G HA2 -0.253 3.708 3.960 0.000 0.000 0.213 223 G HA3 -0.253 3.708 3.960 0.000 0.000 0.213 223 G C -0.270 174.493 174.900 -0.227 0.000 1.044 223 G CA -0.218 44.804 45.100 -0.130 0.000 0.633 223 G HN 0.504 nan 8.290 nan 0.000 0.506 224 K N 0.236 120.497 120.400 -0.231 0.000 2.156 224 K HA 0.685 5.006 4.320 0.000 0.000 0.254 224 K C -0.826 175.574 176.600 -0.333 0.000 0.950 224 K CA -0.692 55.511 56.287 -0.139 0.000 0.849 224 K CB 1.504 34.021 32.500 0.029 0.000 1.100 224 K HN 0.235 nan 8.250 nan 0.000 0.434 225 Y N -0.668 119.645 120.300 0.022 0.000 2.631 225 Y HA 0.499 5.049 4.550 0.000 0.000 0.328 225 Y C 0.924 176.792 175.900 -0.053 0.000 1.118 225 Y CA -0.910 57.186 58.100 -0.008 0.000 1.206 225 Y CB 1.093 39.525 38.460 -0.047 0.000 1.337 225 Y HN 0.659 nan 8.280 nan 0.000 0.515 226 G N 0.283 109.145 108.800 0.103 0.000 2.410 226 G HA2 0.584 4.544 3.960 0.000 0.000 0.330 226 G HA3 0.584 4.544 3.960 0.000 0.000 0.330 226 G C -1.297 173.400 174.900 -0.338 0.000 1.142 226 G CA -0.657 44.365 45.100 -0.131 0.000 0.902 226 G HN 0.697 nan 8.290 nan 0.000 0.491 227 I N -1.165 118.913 120.570 -0.819 0.000 2.785 227 I HA 0.857 5.027 4.170 0.000 0.000 0.302 227 I C -1.695 173.701 176.117 -1.202 0.000 1.069 227 I CA -1.321 59.411 61.300 -0.946 0.000 1.045 227 I CB 2.260 39.550 38.000 -1.184 0.000 1.236 227 I HN 0.424 nan 8.210 nan 0.000 0.429 228 Y N 1.499 121.288 120.300 -0.853 0.000 2.576 228 Y HA 0.597 5.147 4.550 0.000 0.000 0.346 228 Y C 0.123 175.483 175.900 -0.900 0.000 1.018 228 Y CA -0.907 56.649 58.100 -0.906 0.000 1.050 228 Y CB 2.156 39.881 38.460 -1.225 0.000 1.280 228 Y HN 0.576 nan 8.280 nan 0.000 0.474 229 T N 1.412 115.804 114.554 -0.269 0.000 2.904 229 T HA 0.221 4.571 4.350 0.000 0.000 0.290 229 T C -0.222 174.596 174.700 0.198 0.000 1.018 229 T CA -0.842 61.286 62.100 0.046 0.000 1.075 229 T CB 0.509 69.517 68.868 0.233 0.000 0.986 229 T HN 0.314 nan 8.240 nan 0.000 0.523 230 K N 2.601 123.166 120.400 0.275 0.000 2.290 230 K HA 0.277 4.598 4.320 0.000 0.000 0.250 230 K C 0.839 177.447 176.600 0.014 0.000 1.092 230 K CA -0.212 56.237 56.287 0.271 0.000 1.006 230 K CB 0.419 33.021 32.500 0.170 0.000 1.549 230 K HN 0.365 nan 8.250 nan 0.000 0.436 231 V N 1.305 121.333 119.914 0.190 0.000 2.688 231 V HA -0.278 3.842 4.120 0.000 0.000 0.256 231 V C 1.853 177.969 176.094 0.036 0.000 1.084 231 V CA 1.751 64.171 62.300 0.201 0.000 1.103 231 V CB -0.555 31.418 31.823 0.251 0.000 0.688 231 V HN 0.648 nan 8.190 nan 0.000 0.480 232 S N 0.587 116.273 115.700 -0.023 0.000 2.389 232 S HA -0.297 4.173 4.470 0.000 0.000 0.231 232 S C 2.053 176.594 174.600 -0.099 0.000 1.052 232 S CA 1.584 59.753 58.200 -0.053 0.000 1.053 232 S CB -0.410 62.736 63.200 -0.089 0.000 0.886 232 S HN 0.547 nan 8.310 nan 0.000 0.456 233 R N 0.873 121.208 120.500 -0.275 0.000 2.061 233 R HA 0.001 4.341 4.340 0.000 0.000 0.230 233 R C 2.008 178.189 176.300 -0.199 0.000 1.140 233 R CA 1.496 57.367 56.100 -0.382 0.000 0.940 233 R CB -1.165 28.663 30.300 -0.788 0.000 0.839 233 R HN 0.586 nan 8.270 nan 0.000 0.429 234 Y N 0.321 120.724 120.300 0.172 0.000 2.546 234 Y HA 0.067 4.617 4.550 0.000 0.000 0.287 234 Y C 2.302 178.409 175.900 0.346 0.000 1.158 234 Y CA -0.497 57.834 58.100 0.384 0.000 1.307 234 Y CB -0.826 37.938 38.460 0.508 0.000 1.036 234 Y HN -0.238 nan 8.280 nan 0.000 0.532 235 V N 0.965 121.036 119.914 0.261 0.000 2.219 235 V HA -0.377 3.743 4.120 0.000 0.000 0.248 235 V C 2.555 178.713 176.094 0.107 0.000 1.053 235 V CA 2.414 64.811 62.300 0.161 0.000 1.009 235 V CB -0.560 31.326 31.823 0.106 0.000 0.636 235 V HN 0.562 nan 8.190 nan 0.000 0.445 236 N N -1.301 117.469 118.700 0.117 0.000 2.060 236 N HA -0.292 4.448 4.740 0.000 0.000 0.195 236 N C 1.778 177.332 175.510 0.073 0.000 1.028 236 N CA 2.503 55.605 53.050 0.087 0.000 0.861 236 N CB -0.346 38.207 38.487 0.111 0.000 1.029 236 N HN 0.707 nan 8.380 nan 0.000 0.428 237 W N 1.891 123.211 121.300 0.035 0.000 2.333 237 W HA -0.092 4.568 4.660 0.000 0.000 0.316 237 W C 2.226 178.694 176.519 -0.085 0.000 1.215 237 W CA 1.285 58.616 57.345 -0.024 0.000 1.278 237 W CB -0.807 28.627 29.460 -0.043 0.000 1.154 237 W HN 0.036 nan 8.180 nan 0.000 0.486 238 I N 0.780 121.042 120.570 -0.514 0.000 2.163 238 I HA -0.374 3.796 4.170 0.000 0.000 0.243 238 I C 2.484 178.299 176.117 -0.504 0.000 1.085 238 I CA 1.851 62.729 61.300 -0.704 0.000 1.347 238 I CB -0.717 37.080 38.000 -0.339 0.000 1.044 238 I HN -0.097 nan 8.210 nan 0.000 0.408 239 K N 1.069 121.309 120.400 -0.267 0.000 2.044 239 K HA -0.228 4.093 4.320 0.000 0.000 0.210 239 K C 1.854 178.326 176.600 -0.213 0.000 1.049 239 K CA 1.683 57.858 56.287 -0.187 0.000 0.927 239 K CB -0.303 32.148 32.500 -0.082 0.000 0.713 239 K HN 0.357 nan 8.250 nan 0.000 0.443 240 E N -0.297 119.776 120.200 -0.212 0.000 2.012 240 E HA -0.207 4.144 4.350 0.000 0.000 0.197 240 E C 1.840 178.290 176.600 -0.250 0.000 1.007 240 E CA 1.647 57.947 56.400 -0.168 0.000 0.816 240 E CB -0.107 29.536 29.700 -0.096 0.000 0.762 240 E HN 0.060 nan 8.360 nan 0.000 0.451 241 K N -0.117 120.014 120.400 -0.447 0.000 2.486 241 K HA -0.000 4.320 4.320 0.000 0.000 0.194 241 K C 1.104 177.257 176.600 -0.744 0.000 1.033 241 K CA 0.878 56.874 56.287 -0.484 0.000 1.004 241 K CB 0.408 32.559 32.500 -0.581 0.000 0.798 241 K HN 0.117 nan 8.250 nan 0.000 0.495 242 T N -1.517 112.614 114.554 -0.705 0.000 3.145 242 T HA 0.155 4.505 4.350 0.000 0.000 0.255 242 T C 0.263 174.870 174.700 -0.155 0.000 1.039 242 T CA -0.462 61.264 62.100 -0.623 0.000 0.928 242 T CB 0.079 68.596 68.868 -0.585 0.000 1.029 242 T HN -0.196 nan 8.240 nan 0.000 0.554 243 K N 2.219 122.555 120.400 -0.106 0.000 2.166 243 K HA 0.272 4.592 4.320 0.000 0.000 0.273 243 K C 0.735 177.361 176.600 0.043 0.000 1.095 243 K CA -0.599 55.671 56.287 -0.030 0.000 0.985 243 K CB -0.598 31.883 32.500 -0.032 0.000 1.172 243 K HN 0.051 nan 8.250 nan 0.000 0.401 244 L N 2.047 123.306 121.223 0.059 0.000 2.191 244 L HA -0.130 4.210 4.340 0.000 0.000 0.212 244 L C 0.894 177.791 176.870 0.044 0.000 1.103 244 L CA 1.225 56.109 54.840 0.074 0.000 0.769 244 L CB -0.912 41.187 42.059 0.067 0.000 0.908 244 L HN 0.583 nan 8.230 nan 0.000 0.438 245 T N 0.000 114.570 114.554 0.026 0.000 3.816 245 T HA 0.000 4.350 4.350 0.000 0.000 0.228 245 T CA 0.000 62.111 62.100 0.018 0.000 1.349 245 T CB 0.000 68.873 68.868 0.008 0.000 0.612 245 T HN 0.000 nan 8.240 nan 0.000 0.658