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 1pir_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.437 177.584 -0.245 0.000 1.274 1 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 1 A CB 0.000 19.134 19.000 0.224 0.000 0.831 2 L N 2.235 123.463 121.223 0.008 0.000 2.574 2 L HA 0.138 1.372 4.340 -5.178 0.000 0.281 2 L C 0.975 177.902 176.870 0.096 0.000 1.212 2 L CA 1.057 55.907 54.840 0.018 0.000 1.082 2 L CB -0.591 41.487 42.059 0.032 0.000 1.362 2 L HN 0.738 nan 8.230 nan 0.000 0.451 3 W N 0.496 121.910 121.300 0.191 0.000 3.826 3 W HA 0.128 1.691 4.660 -5.161 0.000 0.176 3 W C 1.116 177.716 176.519 0.135 0.000 1.041 3 W CA -0.220 57.219 57.345 0.156 0.000 1.499 3 W CB -0.054 29.463 29.460 0.095 0.000 0.617 3 W HN 0.292 nan 8.180 nan 0.000 0.918 4 Q N 1.465 121.074 119.800 -0.317 0.000 2.541 4 Q HA -0.021 1.213 4.340 -5.178 0.000 0.215 4 Q C 1.773 177.819 176.000 0.077 0.000 0.977 4 Q CA 1.080 56.880 55.803 -0.004 0.000 0.934 4 Q CB -0.952 27.724 28.738 -0.102 0.000 0.988 4 Q HN 0.285 nan 8.270 nan 0.000 0.521 5 F N 0.284 120.192 119.950 -0.070 0.000 2.126 5 F HA -0.249 1.186 4.527 -5.154 0.000 0.299 5 F C 1.495 177.305 175.800 0.017 0.000 1.096 5 F CA 1.581 59.582 58.000 0.002 0.000 1.255 5 F CB 0.052 39.099 39.000 0.079 0.000 0.997 5 F HN 0.022 nan 8.300 nan 0.000 0.479 6 R N 0.087 120.506 120.500 -0.135 0.000 2.070 6 R HA -0.133 1.101 4.340 -5.178 0.000 0.233 6 R C 2.629 178.872 176.300 -0.094 0.000 1.137 6 R CA 1.357 57.354 56.100 -0.173 0.000 0.945 6 R CB -1.432 28.858 30.300 -0.016 0.000 0.845 6 R HN 0.305 nan 8.270 nan 0.000 0.430 7 S N 0.279 116.006 115.700 0.044 0.000 2.393 7 S HA -0.324 1.039 4.470 -5.178 0.000 0.234 7 S C 1.852 176.437 174.600 -0.025 0.000 1.064 7 S CA 1.954 60.231 58.200 0.128 0.000 1.088 7 S CB -0.237 63.142 63.200 0.297 0.000 0.939 7 S HN 0.310 nan 8.310 nan 0.000 0.448 8 M N 0.267 119.635 119.600 -0.387 0.000 2.115 8 M HA -0.138 1.235 4.480 -5.178 0.000 0.258 8 M C 1.743 177.766 176.300 -0.462 0.000 1.071 8 M CA 2.133 56.862 55.300 -0.951 0.000 1.100 8 M CB -0.380 31.876 32.600 -0.573 0.000 1.292 8 M HN 0.424 nan 8.290 nan 0.000 0.415 9 I N -0.118 120.263 120.570 -0.316 0.000 3.001 9 I HA -0.209 0.854 4.170 -5.178 0.000 0.268 9 I C 1.859 177.936 176.117 -0.066 0.000 1.267 9 I CA 0.359 61.573 61.300 -0.143 0.000 1.472 9 I CB -0.588 37.351 38.000 -0.101 0.000 1.089 9 I HN 0.162 nan 8.210 nan 0.000 0.468 10 K N 0.778 121.131 120.400 -0.078 0.000 1.984 10 K HA -0.091 1.122 4.320 -5.178 0.000 0.209 10 K C 2.199 178.807 176.600 0.014 0.000 1.046 10 K CA 1.282 57.549 56.287 -0.034 0.000 0.934 10 K CB -1.455 31.033 32.500 -0.020 0.000 0.717 10 K HN 0.272 nan 8.250 nan 0.000 0.438 11 c N 1.211 119.854 118.600 0.073 0.000 2.294 11 c HA -0.254 1.210 4.570 -5.178 0.000 0.265 11 c C 2.839 176.976 174.090 0.078 0.000 1.115 11 c CA 1.903 58.312 56.329 0.133 0.000 1.809 11 c CB -1.202 41.528 42.510 0.367 0.000 2.010 11 c HN 0.656 nan 8.230 nan 0.000 0.425 12 A N -1.332 121.508 122.820 0.033 0.000 2.208 12 A HA 0.301 1.514 4.320 -5.178 0.000 0.209 12 A C 0.911 178.516 177.584 0.035 0.000 1.161 12 A CA 0.690 52.742 52.037 0.024 0.000 0.782 12 A CB -0.252 18.740 19.000 -0.014 0.000 0.816 12 A HN 0.692 nan 8.150 nan 0.000 0.477 13 I N 1.523 122.119 120.570 0.043 0.000 2.621 13 I HA 0.205 1.268 4.170 -5.178 0.000 0.276 13 I C -2.643 173.488 176.117 0.023 0.000 1.118 13 I CA -1.957 59.383 61.300 0.067 0.000 1.159 13 I CB 1.182 39.282 38.000 0.167 0.000 1.357 13 I HN -0.043 nan 8.210 nan 0.000 0.513 14 P HA 0.080 nan 4.420 nan 0.000 0.254 14 P C 0.942 178.239 177.300 -0.004 0.000 1.186 14 P CA 0.986 64.086 63.100 0.000 0.000 0.868 14 P CB 0.522 32.225 31.700 0.006 0.000 0.856 15 G N 2.848 111.627 108.800 -0.035 0.000 4.240 15 G HA2 -0.217 0.636 3.960 -5.178 0.000 0.254 15 G HA3 -0.217 0.636 3.960 -5.178 0.000 0.254 15 G C 0.247 175.099 174.900 -0.080 0.000 1.712 15 G CA -0.212 44.859 45.100 -0.047 0.000 1.374 15 G HN 0.528 nan 8.290 nan 0.000 0.631 16 S N 1.710 117.405 115.700 -0.008 0.000 2.562 16 S HA 0.469 1.832 4.470 -5.178 0.000 0.281 16 S C -0.057 174.480 174.600 -0.105 0.000 1.333 16 S CA -0.182 58.035 58.200 0.029 0.000 1.052 16 S CB 0.474 63.808 63.200 0.224 0.000 0.884 16 S HN 0.508 nan 8.310 nan 0.000 0.506 17 H N 3.357 122.221 119.070 -0.344 0.000 2.878 17 H HA 0.234 1.680 4.556 -5.183 0.000 0.290 17 H C -1.905 172.541 175.328 -1.471 0.000 1.065 17 H CA -0.970 54.723 56.048 -0.591 0.000 1.477 17 H CB -0.018 29.477 29.762 -0.444 0.000 1.484 17 H HN 0.416 nan 8.280 nan 0.000 0.504 18 P HA -0.271 nan 4.420 nan 0.000 0.282 18 P C 1.018 177.842 177.300 -0.792 0.000 1.488 18 P CA 0.172 62.689 63.100 -0.972 0.000 1.133 18 P CB 0.582 32.047 31.700 -0.393 0.000 0.900 19 L N -2.744 118.273 121.223 -0.342 0.000 2.397 19 L HA -0.341 0.892 4.340 -5.178 0.000 0.225 19 L C 2.007 178.773 176.870 -0.172 0.000 1.116 19 L CA 2.485 57.224 54.840 -0.169 0.000 0.850 19 L CB -2.482 39.542 42.059 -0.059 0.000 0.919 19 L HN 0.446 nan 8.230 nan 0.000 0.453 20 M N -0.181 119.307 119.600 -0.186 0.000 2.067 20 M HA -0.167 1.206 4.480 -5.178 0.000 0.260 20 M C 1.959 178.170 176.300 -0.148 0.000 1.069 20 M CA 2.023 57.244 55.300 -0.133 0.000 1.117 20 M CB -0.491 32.046 32.600 -0.106 0.000 1.334 20 M HN 0.200 nan 8.290 nan 0.000 0.407 21 D N -0.156 120.126 120.400 -0.197 0.000 2.091 21 D HA -0.080 1.453 4.640 -5.178 0.000 0.199 21 D C 1.897 178.094 176.300 -0.172 0.000 0.980 21 D CA 1.357 55.291 54.000 -0.111 0.000 0.831 21 D CB -0.284 40.499 40.800 -0.027 0.000 0.987 21 D HN 0.169 nan 8.370 nan 0.000 0.460 22 F N 0.935 120.633 119.950 -0.420 0.000 2.084 22 F HA -0.048 1.366 4.527 -5.188 0.000 0.296 22 F C 2.266 177.409 175.800 -1.094 0.000 1.111 22 F CA 0.621 58.002 58.000 -1.031 0.000 1.224 22 F CB -1.472 37.066 39.000 -0.770 0.000 0.991 22 F HN -0.054 nan 8.300 nan 0.000 0.471 23 N N 0.446 118.948 118.700 -0.329 0.000 2.205 23 N HA -0.181 1.452 4.740 -5.178 0.000 0.186 23 N C 1.516 176.945 175.510 -0.135 0.000 1.015 23 N CA 1.277 54.224 53.050 -0.172 0.000 0.862 23 N CB -0.248 38.225 38.487 -0.023 0.000 0.986 23 N HN 0.140 nan 8.380 nan 0.000 0.429 24 N N -0.357 118.261 118.700 -0.137 0.000 2.104 24 N HA -0.160 1.473 4.740 -5.178 0.000 0.190 24 N C 0.166 175.698 175.510 0.037 0.000 1.024 24 N CA 0.742 53.768 53.050 -0.041 0.000 0.853 24 N CB -0.471 38.001 38.487 -0.025 0.000 1.008 24 N HN 0.444 nan 8.380 nan 0.000 0.424 25 Y N 0.752 121.078 120.300 0.043 0.000 2.385 25 Y HA 0.454 1.886 4.550 -5.197 0.000 0.346 25 Y C 1.020 176.959 175.900 0.065 0.000 1.270 25 Y CA -1.241 56.883 58.100 0.041 0.000 1.472 25 Y CB -0.605 37.853 38.460 -0.004 0.000 1.354 25 Y HN 0.259 nan 8.280 nan 0.000 0.611 26 G N -0.424 108.586 108.800 0.350 0.000 2.856 26 G HA2 -0.208 0.645 3.960 -5.178 0.000 0.674 26 G HA3 -0.208 0.645 3.960 -5.178 0.000 0.674 26 G C 0.666 175.681 174.900 0.192 0.000 1.519 26 G CA 0.068 45.299 45.100 0.218 0.000 0.940 26 G HN 1.855 nan 8.290 nan 0.000 0.564 27 c N -1.421 117.276 118.600 0.163 0.000 2.467 27 c HA 0.452 1.915 4.570 -5.178 0.000 0.279 27 c C 1.302 175.527 174.090 0.225 0.000 1.347 27 c CA 1.302 57.726 56.329 0.159 0.000 1.748 27 c CB -1.147 41.413 42.510 0.082 0.000 1.977 27 c HN 1.860 nan 8.230 nan 0.000 0.501 28 Y N -1.464 118.860 120.300 0.040 0.000 2.490 28 Y HA 0.615 2.079 4.550 -5.144 0.000 0.346 28 Y C 0.191 176.120 175.900 0.048 0.000 1.023 28 Y CA -1.387 56.733 58.100 0.033 0.000 1.142 28 Y CB -0.313 38.157 38.460 0.016 0.000 1.126 28 Y HN 0.133 nan 8.280 nan 0.000 0.647 29 c N 1.767 120.425 118.600 0.097 0.000 2.994 29 c HA 0.673 2.136 4.570 -5.178 0.000 0.284 29 c C 1.599 175.702 174.090 0.021 0.000 1.404 29 c CA 0.590 56.934 56.329 0.025 0.000 1.775 29 c CB -1.427 41.124 42.510 0.068 0.000 2.458 29 c HN 1.085 nan 8.230 nan 0.000 0.593 30 G N 0.555 109.380 108.800 0.042 0.000 3.022 30 G HA2 0.424 1.277 3.960 -5.178 0.000 0.157 30 G HA3 0.424 1.277 3.960 -5.178 0.000 0.157 30 G C -0.485 174.425 174.900 0.017 0.000 1.691 30 G CA -0.143 44.976 45.100 0.033 0.000 1.079 30 G HN 0.339 nan 8.290 nan 0.000 0.549 31 L N 0.291 121.537 121.223 0.039 0.000 2.325 31 L HA 0.563 1.796 4.340 -5.178 0.000 0.281 31 L C 0.951 177.857 176.870 0.059 0.000 1.004 31 L CA 0.365 55.229 54.840 0.040 0.000 0.823 31 L CB 1.415 43.504 42.059 0.050 0.000 1.236 31 L HN 1.013 nan 8.230 nan 0.000 0.415 32 G N 2.273 111.115 108.800 0.071 0.000 3.298 32 G HA2 -0.066 0.787 3.960 -5.178 0.000 0.260 32 G HA3 -0.066 0.787 3.960 -5.178 0.000 0.260 32 G C 0.778 175.795 174.900 0.196 0.000 1.681 32 G CA 0.005 45.166 45.100 0.103 0.000 1.094 32 G HN 1.422 nan 8.290 nan 0.000 0.575 33 G N -1.374 107.530 108.800 0.174 0.000 2.299 33 G HA2 0.021 0.874 3.960 -5.178 0.000 0.237 33 G HA3 0.021 0.874 3.960 -5.178 0.000 0.237 33 G C 1.146 176.088 174.900 0.071 0.000 1.027 33 G CA 1.685 46.932 45.100 0.245 0.000 0.619 33 G HN 2.564 nan 8.290 nan 0.000 0.513 34 S N 1.521 117.218 115.700 -0.005 0.000 2.519 34 S HA 0.533 1.896 4.470 -5.178 0.000 0.310 34 S C 1.371 175.789 174.600 -0.304 0.000 1.201 34 S CA 0.815 58.844 58.200 -0.286 0.000 1.179 34 S CB 0.897 64.043 63.200 -0.089 0.000 1.104 34 S HN 1.475 nan 8.310 nan 0.000 0.527 35 G N 2.525 111.045 108.800 -0.466 0.000 2.908 35 G HA2 0.389 1.242 3.960 -5.178 0.000 0.188 35 G HA3 0.389 1.242 3.960 -5.178 0.000 0.188 35 G C 0.356 175.028 174.900 -0.379 0.000 1.903 35 G CA 0.453 45.355 45.100 -0.329 0.000 0.883 35 G HN 0.708 nan 8.290 nan 0.000 0.515 36 T N -0.577 113.755 114.554 -0.371 0.000 2.619 36 T HA 0.586 1.829 4.350 -5.178 0.000 0.244 36 T C -1.968 172.510 174.700 -0.371 0.000 0.893 36 T CA -1.080 60.797 62.100 -0.371 0.000 1.093 36 T CB 1.323 70.114 68.868 -0.128 0.000 1.567 36 T HN 0.070 nan 8.240 nan 0.000 0.549 37 P HA 0.243 nan 4.420 nan 0.000 0.330 37 P C 0.303 177.568 177.300 -0.058 0.000 1.434 37 P CA 1.218 64.404 63.100 0.144 0.000 0.873 37 P CB 0.097 31.887 31.700 0.151 0.000 2.146 38 V N -6.401 113.407 119.914 -0.176 0.000 5.792 38 V HA 0.388 1.401 4.120 -5.178 0.000 0.101 38 V C -0.273 175.586 176.094 -0.393 0.000 1.094 38 V CA 0.052 62.073 62.300 -0.464 0.000 0.923 38 V CB -0.789 30.526 31.823 -0.846 0.000 1.282 38 V HN 0.153 nan 8.190 nan 0.000 0.679 39 D N 0.924 121.148 120.400 -0.293 0.000 2.326 39 D HA 0.366 1.899 4.640 -5.178 0.000 0.251 39 D C 0.987 177.242 176.300 -0.076 0.000 1.023 39 D CA -0.043 53.919 54.000 -0.064 0.000 0.966 39 D CB 1.666 42.478 40.800 0.021 0.000 1.156 39 D HN 0.586 nan 8.370 nan 0.000 0.494 40 E N 1.736 121.912 120.200 -0.041 0.000 2.533 40 E HA -0.145 1.098 4.350 -5.178 0.000 0.203 40 E C 1.352 177.923 176.600 -0.049 0.000 1.101 40 E CA 0.145 56.531 56.400 -0.024 0.000 0.894 40 E CB -0.155 29.540 29.700 -0.008 0.000 0.843 40 E HN 0.284 nan 8.360 nan 0.000 0.552 41 L N 1.016 122.161 121.223 -0.130 0.000 2.558 41 L HA 0.059 1.292 4.340 -5.178 0.000 0.225 41 L C 1.621 178.373 176.870 -0.197 0.000 1.128 41 L CA 0.909 55.633 54.840 -0.193 0.000 0.868 41 L CB -0.008 41.865 42.059 -0.310 0.000 1.006 41 L HN -0.071 nan 8.230 nan 0.000 0.454 42 D N -0.642 119.670 120.400 -0.146 0.000 2.269 42 D HA -0.144 1.389 4.640 -5.178 0.000 0.208 42 D C 1.828 178.102 176.300 -0.044 0.000 0.963 42 D CA 0.300 54.301 54.000 0.003 0.000 0.864 42 D CB 0.352 41.206 40.800 0.090 0.000 0.936 42 D HN 0.185 nan 8.370 nan 0.000 0.505 43 R N 0.192 120.689 120.500 -0.005 0.000 2.189 43 R HA -0.052 1.181 4.340 -5.178 0.000 0.223 43 R C 2.069 178.351 176.300 -0.031 0.000 1.092 43 R CA 0.338 56.431 56.100 -0.012 0.000 0.989 43 R CB -0.590 29.735 30.300 0.042 0.000 0.876 43 R HN 0.293 nan 8.270 nan 0.000 0.457 44 c N -1.301 117.310 118.600 0.019 0.000 2.495 44 c HA 0.011 1.474 4.570 -5.178 0.000 0.275 44 c C 2.852 177.003 174.090 0.101 0.000 1.392 44 c CA -0.228 56.110 56.329 0.016 0.000 1.766 44 c CB -1.139 41.394 42.510 0.039 0.000 1.933 44 c HN 0.589 nan 8.230 nan 0.000 0.519 45 c N 1.345 120.074 118.600 0.216 0.000 2.429 45 c HA -0.117 1.346 4.570 -5.178 0.000 0.277 45 c C 2.757 176.783 174.090 -0.107 0.000 1.262 45 c CA 1.972 58.389 56.329 0.147 0.000 1.733 45 c CB -1.257 41.330 42.510 0.127 0.000 2.010 45 c HN 0.679 nan 8.230 nan 0.000 0.483 46 E N 0.755 120.770 120.200 -0.307 0.000 2.068 46 E HA -0.228 1.016 4.350 -5.178 0.000 0.207 46 E C 2.038 178.540 176.600 -0.163 0.000 1.032 46 E CA 3.075 59.239 56.400 -0.393 0.000 0.839 46 E CB -0.730 28.745 29.700 -0.375 0.000 0.758 46 E HN 0.652 nan 8.360 nan 0.000 0.457 47 T N 0.193 114.688 114.554 -0.098 0.000 2.737 47 T HA -0.162 1.081 4.350 -5.178 0.000 0.265 47 T C 1.713 176.387 174.700 -0.044 0.000 1.038 47 T CA 1.333 63.396 62.100 -0.062 0.000 1.144 47 T CB -0.648 68.181 68.868 -0.065 0.000 0.866 47 T HN 0.451 nan 8.240 nan 0.000 0.434 48 H N 2.167 121.115 119.070 -0.203 0.000 2.387 48 H HA -0.128 4.305 4.556 -0.205 0.000 0.299 48 H C 1.924 177.019 175.328 -0.388 0.000 1.090 48 H CA 2.055 57.909 56.048 -0.322 0.000 1.332 48 H CB -0.214 29.302 29.762 -0.410 0.000 1.386 48 H HN 0.520 nan 8.280 nan 0.000 0.516 49 D N 0.001 120.191 120.400 -0.349 0.000 2.183 49 D HA -0.172 1.362 4.640 -5.178 0.000 0.203 49 D C 1.952 178.215 176.300 -0.061 0.000 0.969 49 D CA 1.240 55.081 54.000 -0.264 0.000 0.842 49 D CB -0.694 39.986 40.800 -0.200 0.000 0.957 49 D HN 0.368 nan 8.370 nan 0.000 0.484 50 N N -0.943 117.733 118.700 -0.041 0.000 2.446 50 N HA -0.072 1.561 4.740 -5.178 0.000 0.179 50 N C 1.332 176.871 175.510 0.048 0.000 1.054 50 N CA 0.613 53.671 53.050 0.014 0.000 0.905 50 N CB -0.254 38.236 38.487 0.005 0.000 0.973 50 N HN 0.361 nan 8.380 nan 0.000 0.448 51 c N -0.459 118.178 118.600 0.062 0.000 2.486 51 c HA 0.064 1.527 4.570 -5.178 0.000 0.279 51 c C 1.954 176.242 174.090 0.329 0.000 1.302 51 c CA 0.255 56.666 56.329 0.137 0.000 1.720 51 c CB -1.550 41.017 42.510 0.095 0.000 2.030 51 c HN 0.476 nan 8.230 nan 0.000 0.490 52 Y N 1.559 121.890 120.300 0.051 0.000 2.315 52 Y HA -0.087 1.508 4.550 -4.925 0.000 0.288 52 Y C 2.695 178.614 175.900 0.032 0.000 1.154 52 Y CA 1.068 59.207 58.100 0.066 0.000 1.229 52 Y CB -0.802 37.603 38.460 -0.092 0.000 0.980 52 Y HN 0.341 nan 8.280 nan 0.000 0.540 53 R N 0.350 120.937 120.500 0.145 0.000 2.080 53 R HA -0.166 1.067 4.340 -5.178 0.000 0.236 53 R C 1.568 177.882 176.300 0.024 0.000 1.137 53 R CA 1.687 57.821 56.100 0.058 0.000 0.943 53 R CB -0.756 29.573 30.300 0.049 0.000 0.846 53 R HN 0.431 nan 8.270 nan 0.000 0.431 54 D N 0.267 120.728 120.400 0.101 0.000 2.264 54 D HA -0.073 1.460 4.640 -5.178 0.000 0.208 54 D C 1.661 178.002 176.300 0.068 0.000 0.966 54 D CA 0.957 55.052 54.000 0.157 0.000 0.864 54 D CB 0.014 40.978 40.800 0.274 0.000 0.933 54 D HN 0.209 nan 8.370 nan 0.000 0.499 55 A N 2.027 124.826 122.820 -0.034 0.000 1.898 55 A HA -0.213 1.000 4.320 -5.178 0.000 0.216 55 A C 2.142 179.020 177.584 -1.177 0.000 1.181 55 A CA 1.835 53.550 52.037 -0.535 0.000 0.620 55 A CB -0.452 18.426 19.000 -0.203 0.000 0.819 55 A HN 0.327 nan 8.150 nan 0.000 0.442 56 K N -0.223 119.722 120.400 -0.759 0.000 2.152 56 K HA -0.188 1.025 4.320 -5.178 0.000 0.206 56 K C 1.499 177.766 176.600 -0.555 0.000 1.048 56 K CA 1.926 57.776 56.287 -0.727 0.000 0.933 56 K CB -0.461 31.889 32.500 -0.250 0.000 0.721 56 K HN 0.332 nan 8.250 nan 0.000 0.447 57 N N 0.407 118.877 118.700 -0.384 0.000 2.520 57 N HA -0.071 1.562 4.740 -5.178 0.000 0.185 57 N C -0.393 174.959 175.510 -0.263 0.000 1.068 57 N CA 0.141 53.047 53.050 -0.241 0.000 0.911 57 N CB -0.022 38.390 38.487 -0.125 0.000 0.961 57 N HN 0.257 nan 8.380 nan 0.000 0.446 58 L N 0.906 121.860 121.223 -0.450 0.000 2.325 58 L HA 0.155 1.388 4.340 -5.178 0.000 0.284 58 L C 0.584 177.341 176.870 -0.188 0.000 1.089 58 L CA 0.322 54.925 54.840 -0.396 0.000 0.836 58 L CB 0.309 41.922 42.059 -0.743 0.000 1.184 58 L HN 0.114 nan 8.230 nan 0.000 0.444 59 D N 2.098 122.432 120.400 -0.109 0.000 2.221 59 D HA -0.155 1.379 4.640 -5.178 0.000 0.204 59 D C 1.406 177.687 176.300 -0.031 0.000 0.982 59 D CA 1.445 55.418 54.000 -0.045 0.000 0.857 59 D CB 0.505 41.296 40.800 -0.016 0.000 0.934 59 D HN 0.743 nan 8.370 nan 0.000 0.475 60 S N 0.079 115.752 115.700 -0.046 0.000 2.335 60 S HA -0.089 1.274 4.470 -5.178 0.000 0.216 60 S C 1.251 175.841 174.600 -0.017 0.000 1.032 60 S CA 0.586 58.773 58.200 -0.020 0.000 1.000 60 S CB 0.139 63.336 63.200 -0.005 0.000 0.928 60 S HN 0.277 nan 8.310 nan 0.000 0.434 61 c N 2.857 121.445 118.600 -0.021 0.000 2.294 61 c HA 0.649 2.112 4.570 -5.178 0.000 0.319 61 c C 0.059 174.185 174.090 0.059 0.000 1.164 61 c CA -1.357 54.963 56.329 -0.014 0.000 1.497 61 c CB -0.098 42.383 42.510 -0.050 0.000 2.061 61 c HN 0.304 nan 8.230 nan 0.000 0.438 62 K N 1.304 121.743 120.400 0.064 0.000 2.110 62 K HA 0.542 1.755 4.320 -5.178 0.000 0.263 62 K C -0.477 176.239 176.600 0.193 0.000 0.975 62 K CA -0.589 55.793 56.287 0.157 0.000 0.895 62 K CB 0.299 32.828 32.500 0.048 0.000 1.060 62 K HN 0.413 nan 8.250 nan 0.000 0.448 63 F N 5.402 125.286 119.950 -0.111 0.000 2.833 63 F HA 0.117 1.531 4.527 -5.188 0.000 0.327 63 F C 0.795 176.549 175.800 -0.076 0.000 1.184 63 F CA -0.540 57.394 58.000 -0.110 0.000 1.328 63 F CB -0.713 38.209 39.000 -0.130 0.000 1.440 63 F HN 0.454 nan 8.300 nan 0.000 0.569 64 L N -0.622 120.632 121.223 0.053 0.000 2.275 64 L HA 0.026 1.259 4.340 -5.178 0.000 0.215 64 L C 1.009 177.824 176.870 -0.092 0.000 1.119 64 L CA 0.653 55.485 54.840 -0.014 0.000 0.790 64 L CB -1.830 40.221 42.059 -0.013 0.000 0.919 64 L HN 0.082 nan 8.230 nan 0.000 0.443 65 V N -0.697 119.116 119.914 -0.168 0.000 2.359 65 V HA 0.122 1.135 4.120 -5.178 0.000 0.248 65 V C 1.160 176.904 176.094 -0.584 0.000 1.091 65 V CA 0.164 62.263 62.300 -0.335 0.000 1.103 65 V CB -0.687 30.926 31.823 -0.349 0.000 1.176 65 V HN 0.380 nan 8.190 nan 0.000 0.488 66 D N 4.557 124.737 120.400 -0.368 0.000 2.097 66 D HA -0.109 1.424 4.640 -5.178 0.000 0.195 66 D C 0.574 176.631 176.300 -0.406 0.000 0.989 66 D CA 1.551 55.386 54.000 -0.276 0.000 0.827 66 D CB 0.253 40.976 40.800 -0.128 0.000 0.966 66 D HN 0.686 nan 8.370 nan 0.000 0.456 67 N N -0.491 117.905 118.700 -0.508 0.000 2.732 67 N HA 0.167 1.800 4.740 -5.178 0.000 0.247 67 N C -2.594 172.495 175.510 -0.701 0.000 1.305 67 N CA -0.716 51.959 53.050 -0.625 0.000 0.762 67 N CB 2.086 40.437 38.487 -0.227 0.000 1.361 67 N HN 0.126 nan 8.380 nan 0.000 0.545 68 P HA 0.267 nan 4.420 nan 0.000 0.208 68 P C -0.104 177.004 177.300 -0.321 0.000 1.837 68 P CA -0.141 62.665 63.100 -0.489 0.000 0.953 68 P CB -0.253 31.170 31.700 -0.461 0.000 1.870 69 Y N -0.486 119.734 120.300 -0.134 0.000 2.523 69 Y HA 0.104 1.571 4.550 -5.138 0.000 0.279 69 Y C 2.178 177.848 175.900 -0.382 0.000 1.139 69 Y CA 0.657 58.696 58.100 -0.102 0.000 1.296 69 Y CB 0.326 38.714 38.460 -0.119 0.000 1.045 69 Y HN 0.152 nan 8.280 nan 0.000 0.538 70 T N -1.971 112.301 114.554 -0.470 0.000 3.231 70 T HA 0.066 1.309 4.350 -5.178 0.000 0.269 70 T C -0.056 174.339 174.700 -0.510 0.000 0.849 70 T CA -0.128 61.443 62.100 -0.883 0.000 0.837 70 T CB 0.024 68.232 68.868 -1.099 0.000 1.254 70 T HN 0.092 nan 8.240 nan 0.000 0.640 71 E N 2.428 122.469 120.200 -0.265 0.000 1.852 71 E HA 0.383 1.626 4.350 -5.178 0.000 0.276 71 E C 0.589 177.159 176.600 -0.050 0.000 1.163 71 E CA 0.266 56.623 56.400 -0.071 0.000 1.117 71 E CB 0.207 29.919 29.700 0.021 0.000 1.124 71 E HN 0.538 nan 8.360 nan 0.000 0.458 72 S N 1.202 116.888 115.700 -0.024 0.000 7.267 72 S HA -0.128 1.236 4.470 -5.178 0.000 0.045 72 S C -0.377 174.300 174.600 0.128 0.000 1.477 72 S CA -0.431 57.796 58.200 0.045 0.000 1.048 72 S CB -0.809 62.436 63.200 0.074 0.000 1.109 72 S HN 0.409 nan 8.310 nan 0.000 0.538 73 Y N 1.575 121.886 120.300 0.018 0.000 2.602 73 Y HA 0.970 2.398 4.550 -5.203 0.000 0.342 73 Y C 0.110 176.056 175.900 0.076 0.000 1.029 73 Y CA -0.301 57.831 58.100 0.054 0.000 1.080 73 Y CB 1.510 40.016 38.460 0.077 0.000 1.284 73 Y HN 0.515 nan 8.280 nan 0.000 0.485 74 S N 0.453 116.328 115.700 0.292 0.000 3.081 74 S HA 0.751 2.115 4.470 -5.178 0.000 0.316 74 S C -1.735 173.089 174.600 0.373 0.000 1.089 74 S CA -0.226 58.158 58.200 0.307 0.000 0.897 74 S CB 0.913 64.198 63.200 0.142 0.000 1.358 74 S HN 1.000 nan 8.310 nan 0.000 0.678 75 Y N -0.804 119.601 120.300 0.176 0.000 2.689 75 Y HA 0.847 2.309 4.550 -5.146 0.000 0.333 75 Y C -0.798 175.157 175.900 0.091 0.000 1.190 75 Y CA -0.953 57.233 58.100 0.142 0.000 1.063 75 Y CB 0.804 39.363 38.460 0.165 0.000 1.294 75 Y HN 0.426 nan 8.280 nan 0.000 0.466 76 S N 0.175 115.777 115.700 -0.163 0.000 2.621 76 S HA 0.802 2.165 4.470 -5.178 0.000 0.302 76 S C -0.770 173.877 174.600 0.079 0.000 1.093 76 S CA -0.373 57.761 58.200 -0.111 0.000 1.017 76 S CB 1.133 64.336 63.200 0.004 0.000 1.077 76 S HN 0.886 nan 8.310 nan 0.000 0.517 77 c N -0.018 118.618 118.600 0.060 0.000 3.156 77 c HA 0.888 2.351 4.570 -5.178 0.000 0.376 77 c C 1.218 175.351 174.090 0.072 0.000 2.688 77 c CA -0.577 55.832 56.329 0.133 0.000 1.735 77 c CB 0.973 43.580 42.510 0.163 0.000 2.823 77 c HN 0.763 nan 8.230 nan 0.000 0.483 78 S N -0.699 115.035 115.700 0.056 0.000 2.790 78 S HA 0.065 1.428 4.470 -5.178 0.000 0.213 78 S C 0.503 175.125 174.600 0.036 0.000 0.790 78 S CA -0.223 58.009 58.200 0.053 0.000 1.339 78 S CB -0.720 62.503 63.200 0.039 0.000 1.297 78 S HN 0.706 nan 8.310 nan 0.000 0.565 79 N N 1.852 120.571 118.700 0.030 0.000 2.084 79 N HA -0.096 1.537 4.740 -5.178 0.000 0.188 79 N C 2.001 177.525 175.510 0.023 0.000 1.078 79 N CA 2.429 55.492 53.050 0.021 0.000 0.877 79 N CB -0.553 37.944 38.487 0.016 0.000 1.051 79 N HN 0.591 nan 8.380 nan 0.000 0.440 80 T N -0.693 113.873 114.554 0.021 0.000 2.698 80 T HA -0.161 1.083 4.350 -5.178 0.000 0.260 80 T C 0.957 175.682 174.700 0.042 0.000 1.044 80 T CA 1.429 63.545 62.100 0.027 0.000 1.149 80 T CB -0.632 68.242 68.868 0.010 0.000 0.864 80 T HN 0.354 nan 8.240 nan 0.000 0.419 81 E N 1.123 121.343 120.200 0.033 0.000 1.898 81 E HA -0.176 1.067 4.350 -5.178 0.000 0.181 81 E C -0.677 175.965 176.600 0.072 0.000 1.307 81 E CA 0.091 56.515 56.400 0.040 0.000 0.652 81 E CB -2.309 27.410 29.700 0.032 0.000 1.036 81 E HN 0.760 nan 8.360 nan 0.000 0.302 82 I N 0.354 120.971 120.570 0.079 0.000 2.474 82 I HA 0.135 1.198 4.170 -5.178 0.000 0.287 82 I C 1.344 177.525 176.117 0.107 0.000 1.048 82 I CA 0.397 61.783 61.300 0.144 0.000 1.383 82 I CB 1.291 39.365 38.000 0.124 0.000 1.412 82 I HN 0.299 nan 8.210 nan 0.000 0.531 83 T N 3.772 118.419 114.554 0.155 0.000 3.025 83 T HA 0.315 1.558 4.350 -5.178 0.000 0.142 83 T C -0.700 174.087 174.700 0.145 0.000 0.865 83 T CA 0.067 62.228 62.100 0.102 0.000 0.837 83 T CB 0.631 69.535 68.868 0.060 0.000 1.934 83 T HN 0.682 nan 8.240 nan 0.000 0.331 84 c N 1.350 120.033 118.600 0.137 0.000 3.216 84 c HA 0.556 2.019 4.570 -5.178 0.000 0.346 84 c C -1.376 172.767 174.090 0.088 0.000 1.384 84 c CA -1.098 55.307 56.329 0.127 0.000 1.208 84 c CB 1.148 43.690 42.510 0.054 0.000 1.483 84 c HN 0.805 nan 8.230 nan 0.000 0.453 85 N N 1.367 120.124 118.700 0.095 0.000 2.411 85 N HA 0.011 1.644 4.740 -5.178 0.000 0.265 85 N C 0.799 176.334 175.510 0.042 0.000 1.266 85 N CA 1.128 54.212 53.050 0.057 0.000 0.889 85 N CB 1.370 39.906 38.487 0.082 0.000 1.069 85 N HN 0.702 nan 8.380 nan 0.000 0.476 86 S N 3.361 119.075 115.700 0.025 0.000 2.501 86 S HA -0.054 1.309 4.470 -5.178 0.000 0.220 86 S C 1.613 176.224 174.600 0.019 0.000 0.997 86 S CA 0.527 58.739 58.200 0.020 0.000 0.919 86 S CB -0.079 63.126 63.200 0.009 0.000 0.778 86 S HN 0.758 nan 8.310 nan 0.000 0.523 87 K N 1.806 122.218 120.400 0.020 0.000 2.318 87 K HA -0.233 0.980 4.320 -5.178 0.000 0.204 87 K C 0.584 177.199 176.600 0.024 0.000 1.044 87 K CA 1.465 57.765 56.287 0.021 0.000 0.932 87 K CB -1.280 31.234 32.500 0.024 0.000 0.734 87 K HN 0.464 nan 8.250 nan 0.000 0.473 88 N N 1.634 120.351 118.700 0.028 0.000 1.338 88 N HA -0.238 1.395 4.740 -5.178 0.000 0.401 88 N C -0.232 175.296 175.510 0.030 0.000 1.167 88 N CA 0.567 53.635 53.050 0.030 0.000 0.753 88 N CB 0.117 38.619 38.487 0.025 0.000 0.952 88 N HN 0.482 nan 8.380 nan 0.000 0.556 89 N N 2.633 121.355 118.700 0.036 0.000 2.607 89 N HA 0.316 1.949 4.740 -5.178 0.000 0.284 89 N C 0.782 176.319 175.510 0.044 0.000 1.365 89 N CA 0.343 53.415 53.050 0.037 0.000 0.862 89 N CB 0.238 38.748 38.487 0.039 0.000 1.107 89 N HN 0.589 nan 8.380 nan 0.000 0.463 90 A N -0.089 122.760 122.820 0.048 0.000 1.896 90 A HA 0.016 1.229 4.320 -5.178 0.000 0.213 90 A C 2.499 180.138 177.584 0.091 0.000 1.306 90 A CA 1.145 53.222 52.037 0.067 0.000 0.626 90 A CB -1.141 17.889 19.000 0.050 0.000 0.994 90 A HN 0.828 nan 8.150 nan 0.000 0.475 91 c N -0.808 117.823 118.600 0.051 0.000 2.527 91 c HA 0.243 1.706 4.570 -5.178 0.000 0.280 91 c C 2.162 176.276 174.090 0.039 0.000 1.353 91 c CA 0.816 57.162 56.329 0.029 0.000 1.749 91 c CB -1.071 41.428 42.510 -0.019 0.000 2.088 91 c HN 0.625 nan 8.230 nan 0.000 0.508 92 E N 2.220 122.448 120.200 0.047 0.000 2.086 92 E HA -0.205 1.038 4.350 -5.178 0.000 0.200 92 E C 2.536 179.106 176.600 -0.049 0.000 1.012 92 E CA 1.770 58.199 56.400 0.048 0.000 0.812 92 E CB -0.339 29.415 29.700 0.091 0.000 0.743 92 E HN 0.801 nan 8.360 nan 0.000 0.453 93 A N 1.166 123.993 122.820 0.011 0.000 1.865 93 A HA -0.221 0.992 4.320 -5.178 0.000 0.217 93 A C 2.028 179.641 177.584 0.047 0.000 1.191 93 A CA 1.428 53.473 52.037 0.014 0.000 0.623 93 A CB -0.883 18.143 19.000 0.045 0.000 0.826 93 A HN 0.285 nan 8.150 nan 0.000 0.444 94 F N 1.002 120.913 119.950 -0.066 0.000 2.046 94 F HA -0.211 1.202 4.527 -5.191 0.000 0.297 94 F C 2.091 177.858 175.800 -0.056 0.000 1.123 94 F CA 1.853 59.828 58.000 -0.042 0.000 1.199 94 F CB -0.171 38.821 39.000 -0.012 0.000 0.972 94 F HN 0.180 nan 8.300 nan 0.000 0.474 95 I N 0.428 121.123 120.570 0.209 0.000 2.315 95 I HA -0.235 0.828 4.170 -5.178 0.000 0.248 95 I C 2.919 178.906 176.117 -0.216 0.000 1.117 95 I CA 1.388 62.750 61.300 0.105 0.000 1.404 95 I CB -2.517 35.562 38.000 0.132 0.000 1.071 95 I HN 0.453 nan 8.210 nan 0.000 0.419 96 c N 0.578 118.712 118.600 -0.776 0.000 2.432 96 c HA -0.040 1.423 4.570 -5.178 0.000 0.280 96 c C 2.258 176.286 174.090 -0.104 0.000 1.353 96 c CA 0.405 56.400 56.329 -0.557 0.000 1.766 96 c CB -1.872 40.320 42.510 -0.530 0.000 1.924 96 c HN 0.486 nan 8.230 nan 0.000 0.509 97 N N 0.303 118.970 118.700 -0.056 0.000 2.396 97 N HA -0.062 1.571 4.740 -5.178 0.000 0.180 97 N C 1.601 177.113 175.510 0.004 0.000 1.028 97 N CA 1.587 54.620 53.050 -0.028 0.000 0.893 97 N CB -0.141 38.304 38.487 -0.071 0.000 0.967 97 N HN 0.657 nan 8.380 nan 0.000 0.440 98 c N 0.279 118.942 118.600 0.105 0.000 2.543 98 c HA -0.032 1.431 4.570 -5.178 0.000 0.281 98 c C 2.254 176.455 174.090 0.184 0.000 1.276 98 c CA 0.246 56.690 56.329 0.192 0.000 1.700 98 c CB -1.005 41.782 42.510 0.462 0.000 2.093 98 c HN 0.410 nan 8.230 nan 0.000 0.488 99 D N 0.417 120.994 120.400 0.293 0.000 2.354 99 D HA -0.124 1.409 4.640 -5.178 0.000 0.216 99 D C 2.375 178.720 176.300 0.075 0.000 0.970 99 D CA 0.710 54.832 54.000 0.203 0.000 0.905 99 D CB -0.129 40.938 40.800 0.445 0.000 0.903 99 D HN 0.578 nan 8.370 nan 0.000 0.508 100 R N 0.123 120.640 120.500 0.027 0.000 2.055 100 R HA -0.106 1.127 4.340 -5.178 0.000 0.228 100 R C 2.008 178.242 176.300 -0.110 0.000 1.143 100 R CA 1.204 57.289 56.100 -0.026 0.000 0.945 100 R CB -0.757 29.545 30.300 0.002 0.000 0.841 100 R HN 0.064 nan 8.270 nan 0.000 0.429 101 N N 1.051 119.678 118.700 -0.121 0.000 2.084 101 N HA -0.186 1.447 4.740 -5.178 0.000 0.190 101 N C 1.841 177.132 175.510 -0.366 0.000 1.030 101 N CA 1.622 54.562 53.050 -0.183 0.000 0.849 101 N CB -0.215 38.197 38.487 -0.125 0.000 1.012 101 N HN 0.405 nan 8.380 nan 0.000 0.423 102 A N 1.128 123.657 122.820 -0.486 0.000 1.883 102 A HA -0.333 0.880 4.320 -5.178 0.000 0.232 102 A C 2.401 179.374 177.584 -1.018 0.000 1.671 102 A CA 3.419 54.915 52.037 -0.901 0.000 0.748 102 A CB -1.579 16.945 19.000 -0.793 0.000 0.850 102 A HN 0.530 nan 8.150 nan 0.000 0.488 103 A N -1.038 121.534 122.820 -0.414 0.000 1.841 103 A HA 0.004 1.217 4.320 -5.178 0.000 0.214 103 A C 2.147 179.607 177.584 -0.206 0.000 1.195 103 A CA 1.659 53.551 52.037 -0.243 0.000 0.611 103 A CB -0.778 18.123 19.000 -0.164 0.000 0.835 103 A HN 0.582 nan 8.150 nan 0.000 0.443 104 I N -0.692 119.771 120.570 -0.179 0.000 2.113 104 I HA -0.389 0.674 4.170 -5.178 0.000 0.242 104 I C 2.635 178.658 176.117 -0.156 0.000 1.057 104 I CA 1.914 63.137 61.300 -0.128 0.000 1.314 104 I CB -0.356 37.578 38.000 -0.110 0.000 1.022 104 I HN 0.532 nan 8.210 nan 0.000 0.408 105 c N 0.415 118.841 118.600 -0.290 0.000 2.495 105 c HA -0.025 1.438 4.570 -5.178 0.000 0.275 105 c C 2.679 176.658 174.090 -0.185 0.000 1.392 105 c CA -0.265 55.916 56.329 -0.247 0.000 1.766 105 c CB -1.334 41.010 42.510 -0.277 0.000 1.933 105 c HN 0.483 nan 8.230 nan 0.000 0.519 106 F N 0.804 120.668 119.950 -0.144 0.000 2.408 106 F HA -0.010 1.350 4.527 -5.279 0.000 0.300 106 F C 2.687 178.437 175.800 -0.083 0.000 1.090 106 F CA 1.226 59.061 58.000 -0.274 0.000 1.427 106 F CB -1.454 37.104 39.000 -0.736 0.000 1.070 106 F HN 0.255 nan 8.300 nan 0.000 0.549 107 S N -0.138 115.617 115.700 0.091 0.000 2.439 107 S HA -0.027 1.336 4.470 -5.178 0.000 0.224 107 S C 1.972 176.588 174.600 0.028 0.000 1.029 107 S CA 0.357 58.598 58.200 0.069 0.000 0.946 107 S CB -0.072 63.161 63.200 0.055 0.000 0.797 107 S HN 0.326 nan 8.310 nan 0.000 0.504 108 K N 1.241 121.637 120.400 -0.007 0.000 2.025 108 K HA 0.148 1.361 4.320 -5.178 0.000 0.207 108 K C 1.001 177.603 176.600 0.002 0.000 1.049 108 K CA 0.904 57.184 56.287 -0.013 0.000 0.933 108 K CB -0.305 32.173 32.500 -0.037 0.000 0.714 108 K HN 0.389 nan 8.250 nan 0.000 0.438 109 A N 2.743 125.567 122.820 0.006 0.000 2.388 109 A HA 0.268 1.481 4.320 -5.178 0.000 0.257 109 A C -2.315 175.290 177.584 0.036 0.000 1.095 109 A CA -1.431 50.613 52.037 0.012 0.000 0.791 109 A CB -0.286 18.714 19.000 0.000 0.000 1.029 109 A HN 0.012 nan 8.150 nan 0.000 0.489 110 P HA -0.082 nan 4.420 nan 0.000 0.255 110 P C -0.704 176.621 177.300 0.041 0.000 1.141 110 P CA 0.907 64.032 63.100 0.042 0.000 0.767 110 P CB -0.281 31.426 31.700 0.012 0.000 0.726 111 Y N 3.663 123.929 120.300 -0.057 0.000 2.307 111 Y HA 0.239 1.676 4.550 -5.188 0.000 0.324 111 Y C 0.219 176.024 175.900 -0.159 0.000 1.238 111 Y CA -0.757 57.282 58.100 -0.103 0.000 1.280 111 Y CB 0.762 39.241 38.460 0.032 0.000 1.248 111 Y HN 0.311 nan 8.280 nan 0.000 0.508 112 N N 4.727 122.865 118.700 -0.937 0.000 2.439 112 N HA 0.132 1.765 4.740 -5.178 0.000 0.243 112 N C -0.236 174.536 175.510 -1.230 0.000 1.088 112 N CA -0.496 52.025 53.050 -0.882 0.000 0.940 112 N CB 0.757 38.891 38.487 -0.588 0.000 1.180 112 N HN 0.605 nan 8.380 nan 0.000 0.505 113 K N 1.874 121.735 120.400 -0.897 0.000 2.505 113 K HA 0.005 1.218 4.320 -5.178 0.000 0.192 113 K C 0.460 176.890 176.600 -0.282 0.000 1.025 113 K CA 0.737 56.772 56.287 -0.421 0.000 1.086 113 K CB 0.221 32.686 32.500 -0.058 0.000 0.840 113 K HN 0.672 nan 8.250 nan 0.000 0.514 114 E N -1.215 118.734 120.200 -0.419 0.000 3.575 114 E HA -0.013 1.231 4.350 -5.178 0.000 0.263 114 E C 0.798 177.118 176.600 -0.465 0.000 1.230 114 E CA -0.236 55.864 56.400 -0.499 0.000 1.875 114 E CB -0.448 28.794 29.700 -0.763 0.000 1.961 114 E HN 0.440 nan 8.360 nan 0.000 0.904 115 H N 2.071 121.045 119.070 -0.160 0.000 2.562 115 H HA 0.175 1.623 4.556 -5.181 0.000 0.274 115 H C 1.625 176.982 175.328 0.048 0.000 1.038 115 H CA 0.785 56.816 56.048 -0.027 0.000 1.161 115 H CB -0.035 29.692 29.762 -0.059 0.000 1.318 115 H HN 0.083 nan 8.280 nan 0.000 0.617 116 K N 1.084 121.478 120.400 -0.010 0.000 2.362 116 K HA -0.098 1.115 4.320 -5.178 0.000 0.200 116 K C -0.044 176.616 176.600 0.100 0.000 1.046 116 K CA 0.658 56.999 56.287 0.089 0.000 0.952 116 K CB 0.222 32.715 32.500 -0.012 0.000 0.753 116 K HN 0.245 nan 8.250 nan 0.000 0.466 117 N N 0.522 119.270 118.700 0.080 0.000 2.607 117 N HA 0.132 1.766 4.740 -5.178 0.000 0.271 117 N C -1.316 174.253 175.510 0.099 0.000 1.142 117 N CA -0.604 52.495 53.050 0.082 0.000 0.810 117 N CB 0.898 39.414 38.487 0.048 0.000 1.306 117 N HN 0.048 nan 8.380 nan 0.000 0.536 118 L N 1.633 122.938 121.223 0.137 0.000 2.468 118 L HA 0.515 1.748 4.340 -5.178 0.000 0.254 118 L C 0.870 177.821 176.870 0.136 0.000 1.171 118 L CA 0.335 55.283 54.840 0.181 0.000 0.809 118 L CB 0.700 42.914 42.059 0.258 0.000 1.155 118 L HN 0.512 nan 8.230 nan 0.000 0.473 119 D N -0.151 120.352 120.400 0.173 0.000 2.162 119 D HA -0.122 1.412 4.640 -5.178 0.000 0.203 119 D C 0.455 176.758 176.300 0.005 0.000 0.967 119 D CA 1.310 55.365 54.000 0.092 0.000 0.840 119 D CB 0.086 41.013 40.800 0.211 0.000 0.972 119 D HN 0.703 nan 8.370 nan 0.000 0.482 120 T N 2.020 116.581 114.554 0.012 0.000 3.042 120 T HA -0.083 1.160 4.350 -5.178 0.000 0.220 120 T C 0.837 175.483 174.700 -0.090 0.000 1.051 120 T CA 0.019 62.073 62.100 -0.077 0.000 2.347 120 T CB -0.492 68.359 68.868 -0.028 0.000 1.061 120 T HN 0.069 nan 8.240 nan 0.000 0.540 121 K N 1.995 122.320 120.400 -0.125 0.000 2.596 121 K HA 0.332 1.545 4.320 -5.178 0.000 0.211 121 K C 0.856 177.325 176.600 -0.219 0.000 1.046 121 K CA 0.083 56.288 56.287 -0.136 0.000 1.202 121 K CB 0.443 32.889 32.500 -0.090 0.000 0.925 121 K HN 0.340 nan 8.250 nan 0.000 0.486 122 K N -0.902 119.282 120.400 -0.359 0.000 2.737 122 K HA 0.243 1.456 4.320 -5.178 0.000 0.222 122 K C 0.218 176.486 176.600 -0.553 0.000 1.609 122 K CA 0.124 55.986 56.287 -0.708 0.000 0.976 122 K CB -0.104 31.494 32.500 -1.503 0.000 1.947 122 K HN 0.019 nan 8.250 nan 0.000 0.433 123 Y N -0.056 120.219 120.300 -0.041 0.000 2.461 123 Y HA 0.368 1.810 4.550 -5.180 0.000 0.277 123 Y C 0.392 176.214 175.900 -0.130 0.000 1.182 123 Y CA -1.086 56.949 58.100 -0.107 0.000 1.276 123 Y CB 0.269 38.617 38.460 -0.185 0.000 1.087 123 Y HN 0.082 nan 8.280 nan 0.000 0.519 124 c N 0.000 118.565 118.600 -0.058 0.000 2.653 124 c HA 0.000 1.463 4.570 -5.178 0.000 0.325 124 c CA 0.000 56.278 56.329 -0.085 0.000 1.963 124 c CB 0.000 42.467 42.510 -0.072 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568