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 1uhi_1_A DATA FIRST_RESID -1 DATA SEQUENCE ANSKLTSDFD NPRWIGRHKH MFNFLDVNHN GKISLDEMVY KASDIVINNL DATA SEQUENCE GATPEQAKRH KDAVEAFFGG AGMKYGVETD WPAYIEGWKK LATDELEKYA DATA SEQUENCE KNEPTLIRIW GDALFDIVDK DQNGAITLDE WKAYTKAAGI IQSSEDCEET DATA SEQUENCE FRVCDIDESG QLDVDEMTRQ HLGFWYTMDP ACEKLYGGAV P 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 0.000 177.517 177.584 -0.111 0.000 1.274 -1 A CA 0.000 51.862 52.037 -0.291 0.000 0.836 -1 A CB 0.000 18.777 19.000 -0.372 0.000 0.831 0 N N 0.327 119.004 118.700 -0.037 0.000 2.354 0 N HA 0.047 4.805 4.740 0.031 0.000 0.179 0 N C 0.326 175.912 175.510 0.127 0.000 1.021 0 N CA 1.189 54.277 53.050 0.064 0.000 0.887 0 N CB 0.308 38.845 38.487 0.083 0.000 0.974 0 N HN 0.581 nan 8.380 nan 0.000 0.437 1 S N -0.069 115.784 115.700 0.255 0.000 2.600 1 S HA 0.342 4.831 4.470 0.031 0.000 0.300 1 S C -0.240 174.508 174.600 0.246 0.000 1.087 1 S CA -0.694 57.637 58.200 0.218 0.000 0.965 1 S CB 2.795 66.101 63.200 0.177 0.000 1.089 1 S HN -0.037 nan 8.310 nan 0.000 0.496 2 K N 2.272 122.756 120.400 0.140 0.000 2.292 2 K HA 0.422 4.761 4.320 0.031 0.000 0.270 2 K C -1.542 175.112 176.600 0.091 0.000 1.062 2 K CA -0.474 55.880 56.287 0.112 0.000 0.916 2 K CB 0.233 32.767 32.500 0.057 0.000 1.166 2 K HN 0.252 nan 8.250 nan 0.000 0.458 3 L N 3.847 125.139 121.223 0.115 0.000 2.333 3 L HA 0.447 4.806 4.340 0.031 0.000 0.280 3 L C 0.136 177.018 176.870 0.020 0.000 1.004 3 L CA -0.432 54.442 54.840 0.057 0.000 0.820 3 L CB 1.147 43.230 42.059 0.040 0.000 1.247 3 L HN 0.748 nan 8.230 nan 0.000 0.416 4 T N -1.004 113.528 114.554 -0.037 0.000 2.906 4 T HA 0.685 5.054 4.350 0.031 0.000 0.295 4 T C 0.111 174.683 174.700 -0.213 0.000 1.061 4 T CA -0.650 61.384 62.100 -0.109 0.000 1.000 4 T CB 1.823 70.629 68.868 -0.103 0.000 1.103 4 T HN 0.540 nan 8.240 nan 0.000 0.486 5 S N 0.857 116.318 115.700 -0.398 0.000 2.614 5 S HA 0.480 4.969 4.470 0.031 0.000 0.265 5 S C -0.388 173.797 174.600 -0.692 0.000 1.303 5 S CA -0.459 57.277 58.200 -0.773 0.000 1.000 5 S CB 0.734 62.966 63.200 -1.613 0.000 0.935 5 S HN 0.868 nan 8.310 nan 0.000 0.551 6 D N -0.184 119.753 120.400 -0.771 0.000 2.968 6 D HA 0.297 4.956 4.640 0.031 0.000 0.301 6 D C -0.149 175.945 176.300 -0.343 0.000 1.226 6 D CA -0.535 53.208 54.000 -0.428 0.000 0.746 6 D CB -0.684 39.992 40.800 -0.207 0.000 1.278 6 D HN 0.532 nan 8.370 nan 0.000 0.544 7 F N -0.224 119.492 119.950 -0.390 0.000 2.365 7 F HA -0.037 4.505 4.527 0.024 0.000 0.300 7 F C 1.546 177.383 175.800 0.061 0.000 1.090 7 F CA 0.312 58.101 58.000 -0.352 0.000 1.408 7 F CB 0.414 39.224 39.000 -0.317 0.000 1.060 7 F HN 0.069 nan 8.300 nan 0.000 0.534 8 D N -0.443 120.071 120.400 0.191 0.000 2.349 8 D HA -0.066 4.593 4.640 0.031 0.000 0.215 8 D C 0.427 176.835 176.300 0.180 0.000 1.016 8 D CA 0.312 54.419 54.000 0.178 0.000 0.870 8 D CB -0.480 40.381 40.800 0.102 0.000 0.917 8 D HN 0.062 nan 8.370 nan 0.000 0.524 9 N N 2.300 121.117 118.700 0.196 0.000 2.452 9 N HA -0.003 4.756 4.740 0.031 0.000 0.266 9 N C -1.494 174.169 175.510 0.256 0.000 1.175 9 N CA -1.311 51.853 53.050 0.190 0.000 0.945 9 N CB 1.726 40.320 38.487 0.179 0.000 1.063 9 N HN -0.081 nan 8.380 nan 0.000 0.472 10 P HA -0.111 nan 4.420 nan 0.000 0.220 10 P C 0.823 178.214 177.300 0.153 0.000 1.148 10 P CA 1.067 64.268 63.100 0.167 0.000 0.803 10 P CB 0.445 32.211 31.700 0.110 0.000 0.782 11 R N -1.690 118.894 120.500 0.141 0.000 2.148 11 R HA -0.110 4.249 4.340 0.031 0.000 0.223 11 R C 2.252 178.626 176.300 0.123 0.000 1.088 11 R CA 1.172 57.329 56.100 0.095 0.000 0.985 11 R CB -0.775 29.564 30.300 0.065 0.000 0.880 11 R HN 0.294 nan 8.270 nan 0.000 0.451 12 W N 1.547 122.889 121.300 0.070 0.000 2.407 12 W HA -0.030 4.646 4.660 0.027 0.000 0.305 12 W C 1.737 178.395 176.519 0.232 0.000 1.196 12 W CA 0.964 58.390 57.345 0.135 0.000 1.311 12 W CB -0.261 29.328 29.460 0.214 0.000 1.135 12 W HN -0.134 nan 8.180 nan 0.000 0.514 13 I N 0.504 121.252 120.570 0.296 0.000 2.226 13 I HA -0.213 3.976 4.170 0.031 0.000 0.245 13 I C 2.570 178.756 176.117 0.114 0.000 1.100 13 I CA 1.733 63.159 61.300 0.210 0.000 1.374 13 I CB -1.146 37.062 38.000 0.347 0.000 1.057 13 I HN 0.176 nan 8.210 nan 0.000 0.413 14 G N 0.103 108.934 108.800 0.052 0.000 2.464 14 G HA2 -0.187 3.792 3.960 0.031 0.000 0.217 14 G HA3 -0.187 3.792 3.960 0.031 0.000 0.217 14 G C 1.729 176.593 174.900 -0.060 0.000 1.138 14 G CA 0.254 45.344 45.100 -0.017 0.000 0.793 14 G HN 0.242 nan 8.290 nan 0.000 0.539 15 R N -0.270 120.139 120.500 -0.151 0.000 2.080 15 R HA -0.111 4.248 4.340 0.031 0.000 0.236 15 R C 2.288 178.419 176.300 -0.282 0.000 1.137 15 R CA 1.500 57.430 56.100 -0.283 0.000 0.943 15 R CB -0.399 29.594 30.300 -0.512 0.000 0.846 15 R HN 0.400 nan 8.270 nan 0.000 0.431 16 H N -0.200 118.724 119.070 -0.244 0.000 2.462 16 H HA -0.055 4.508 4.556 0.012 0.000 0.292 16 H C 1.858 177.279 175.328 0.156 0.000 1.049 16 H CA 1.119 57.072 56.048 -0.158 0.000 1.334 16 H CB 0.137 29.581 29.762 -0.530 0.000 1.404 16 H HN 0.253 nan 8.280 nan 0.000 0.544 17 K N 0.098 120.540 120.400 0.071 0.000 2.097 17 K HA -0.149 4.190 4.320 0.031 0.000 0.205 17 K C 2.207 178.761 176.600 -0.076 0.000 1.050 17 K CA 0.637 56.737 56.287 -0.312 0.000 0.938 17 K CB -0.016 32.045 32.500 -0.731 0.000 0.718 17 K HN 0.311 nan 8.250 nan 0.000 0.442 18 H N 0.499 119.518 119.070 -0.084 0.000 2.319 18 H HA -0.160 4.411 4.556 0.024 0.000 0.297 18 H C 1.855 177.221 175.328 0.064 0.000 1.097 18 H CA 1.928 57.961 56.048 -0.025 0.000 1.285 18 H CB 0.179 29.913 29.762 -0.047 0.000 1.368 18 H HN 0.115 nan 8.280 nan 0.000 0.495 19 M N -0.308 119.455 119.600 0.271 0.000 2.132 19 M HA -0.116 4.383 4.480 0.031 0.000 0.263 19 M C 2.503 178.953 176.300 0.249 0.000 1.065 19 M CA 0.806 56.292 55.300 0.311 0.000 1.122 19 M CB -1.551 31.207 32.600 0.263 0.000 1.365 19 M HN 0.207 nan 8.290 nan 0.000 0.411 20 F N 2.291 122.239 119.950 -0.003 0.000 2.063 20 F HA -0.329 4.212 4.527 0.024 0.000 0.298 20 F C 2.129 177.834 175.800 -0.157 0.000 1.109 20 F CA 1.900 59.764 58.000 -0.228 0.000 1.212 20 F CB -0.428 38.439 39.000 -0.221 0.000 0.973 20 F HN 0.245 nan 8.300 nan 0.000 0.480 21 N N 0.080 118.808 118.700 0.046 0.000 2.120 21 N HA -0.244 4.515 4.740 0.031 0.000 0.188 21 N C 1.867 177.319 175.510 -0.098 0.000 1.024 21 N CA 1.714 54.736 53.050 -0.047 0.000 0.852 21 N CB -1.048 37.409 38.487 -0.050 0.000 1.003 21 N HN 0.483 nan 8.380 nan 0.000 0.424 22 F N 1.530 121.355 119.950 -0.209 0.000 2.171 22 F HA -0.041 4.502 4.527 0.027 0.000 0.300 22 F C 1.955 177.671 175.800 -0.140 0.000 1.090 22 F CA 1.052 58.952 58.000 -0.167 0.000 1.293 22 F CB -0.270 38.645 39.000 -0.141 0.000 1.013 22 F HN -0.057 nan 8.300 nan 0.000 0.486 23 L N -0.187 120.820 121.223 -0.359 0.000 2.240 23 L HA -0.072 4.287 4.340 0.031 0.000 0.211 23 L C 0.611 177.203 176.870 -0.463 0.000 1.106 23 L CA 0.857 55.414 54.840 -0.472 0.000 0.793 23 L CB -0.564 41.305 42.059 -0.316 0.000 0.927 23 L HN 0.021 nan 8.230 nan 0.000 0.446 24 D N 0.272 120.381 120.400 -0.485 0.000 2.713 24 D HA 0.036 4.695 4.640 0.031 0.000 0.229 24 D C 1.412 177.552 176.300 -0.266 0.000 1.136 24 D CA -0.035 53.706 54.000 -0.433 0.000 1.010 24 D CB 0.481 40.940 40.800 -0.570 0.000 1.084 24 D HN 0.067 nan 8.370 nan 0.000 0.495 25 V N 0.339 120.101 119.914 -0.253 0.000 2.759 25 V HA -0.089 4.050 4.120 0.031 0.000 0.256 25 V C 1.001 177.031 176.094 -0.107 0.000 1.080 25 V CA 1.319 63.508 62.300 -0.185 0.000 1.101 25 V CB -0.760 30.949 31.823 -0.190 0.000 0.698 25 V HN 0.261 nan 8.190 nan 0.000 0.477 26 N N -0.430 118.211 118.700 -0.099 0.000 2.251 26 N HA 0.142 4.901 4.740 0.031 0.000 0.217 26 N C 0.438 175.963 175.510 0.026 0.000 1.124 26 N CA 0.207 53.230 53.050 -0.044 0.000 0.843 26 N CB -0.192 38.259 38.487 -0.061 0.000 1.024 26 N HN 0.607 nan 8.380 nan 0.000 0.501 27 H N 0.804 119.813 119.070 -0.101 0.000 2.557 27 H HA -0.176 4.399 4.556 0.031 0.000 0.319 27 H C -0.119 175.185 175.328 -0.041 0.000 1.102 27 H CA 0.393 56.400 56.048 -0.068 0.000 1.126 27 H CB -1.069 28.663 29.762 -0.050 0.000 1.498 27 H HN 0.445 nan 8.280 nan 0.000 0.411 28 N N 0.641 119.274 118.700 -0.112 0.000 2.494 28 N HA -0.028 4.731 4.740 0.031 0.000 0.182 28 N C 1.895 177.336 175.510 -0.115 0.000 1.076 28 N CA 1.160 54.157 53.050 -0.087 0.000 0.908 28 N CB -0.021 38.423 38.487 -0.071 0.000 0.967 28 N HN 0.713 nan 8.380 nan 0.000 0.449 29 G N 1.376 110.065 108.800 -0.184 0.000 2.166 29 G HA2 -0.308 3.671 3.960 0.031 0.000 0.260 29 G HA3 -0.308 3.671 3.960 0.031 0.000 0.260 29 G C -0.082 174.947 174.900 0.215 0.000 0.986 29 G CA 0.984 46.086 45.100 0.003 0.000 0.683 29 G HN 0.557 nan 8.290 nan 0.000 0.527 30 K N -0.621 119.831 120.400 0.087 0.000 2.546 30 K HA 0.772 5.111 4.320 0.031 0.000 0.264 30 K C -0.332 176.211 176.600 -0.095 0.000 0.937 30 K CA -1.025 55.329 56.287 0.112 0.000 0.833 30 K CB 2.247 34.798 32.500 0.086 0.000 1.378 30 K HN 0.724 nan 8.250 nan 0.000 0.432 31 I N -1.707 118.799 120.570 -0.106 0.000 2.934 31 I HA 0.609 4.798 4.170 0.031 0.000 0.306 31 I C -0.567 175.508 176.117 -0.069 0.000 1.110 31 I CA -0.851 60.344 61.300 -0.175 0.000 1.019 31 I CB 2.404 40.192 38.000 -0.353 0.000 1.227 31 I HN 0.826 nan 8.210 nan 0.000 0.434 32 S N 2.963 118.613 115.700 -0.084 0.000 2.607 32 S HA 0.465 4.954 4.470 0.031 0.000 0.303 32 S C 0.398 174.952 174.600 -0.076 0.000 1.086 32 S CA -0.783 57.391 58.200 -0.044 0.000 0.995 32 S CB 2.135 65.328 63.200 -0.011 0.000 1.084 32 S HN 0.789 nan 8.310 nan 0.000 0.507 33 L N 1.401 122.576 121.223 -0.080 0.000 2.079 33 L HA -0.030 4.329 4.340 0.031 0.000 0.210 33 L C 1.492 178.371 176.870 0.015 0.000 1.081 33 L CA 2.078 56.830 54.840 -0.147 0.000 0.752 33 L CB -1.276 40.549 42.059 -0.389 0.000 0.896 33 L HN 0.881 nan 8.230 nan 0.000 0.433 34 D N -0.841 119.661 120.400 0.169 0.000 2.123 34 D HA -0.226 4.433 4.640 0.031 0.000 0.196 34 D C 1.987 178.379 176.300 0.153 0.000 0.992 34 D CA 1.718 55.874 54.000 0.261 0.000 0.833 34 D CB -0.033 40.873 40.800 0.175 0.000 0.954 34 D HN 0.490 nan 8.370 nan 0.000 0.455 35 E N -0.301 119.924 120.200 0.041 0.000 2.047 35 E HA -0.133 4.235 4.350 0.031 0.000 0.191 35 E C 2.000 178.598 176.600 -0.003 0.000 0.987 35 E CA 0.747 57.143 56.400 -0.006 0.000 0.799 35 E CB 0.040 29.682 29.700 -0.098 0.000 0.752 35 E HN 0.194 nan 8.360 nan 0.000 0.449 36 M N 0.590 120.127 119.600 -0.104 0.000 2.086 36 M HA -0.129 4.370 4.480 0.031 0.000 0.261 36 M C 2.678 178.964 176.300 -0.023 0.000 1.067 36 M CA 1.254 56.438 55.300 -0.193 0.000 1.116 36 M CB -1.143 31.135 32.600 -0.535 0.000 1.348 36 M HN 0.190 nan 8.290 nan 0.000 0.407 37 V N -2.507 117.436 119.914 0.049 0.000 2.667 37 V HA -0.211 3.928 4.120 0.031 0.000 0.252 37 V C 2.255 178.401 176.094 0.087 0.000 1.065 37 V CA 1.029 63.380 62.300 0.084 0.000 1.083 37 V CB -1.482 30.432 31.823 0.152 0.000 0.692 37 V HN 0.326 nan 8.190 nan 0.000 0.468 38 Y N 1.584 121.910 120.300 0.043 0.000 2.089 38 Y HA -0.181 4.386 4.550 0.028 0.000 0.282 38 Y C 2.794 178.722 175.900 0.046 0.000 1.139 38 Y CA 2.698 60.819 58.100 0.035 0.000 1.123 38 Y CB -0.189 38.278 38.460 0.011 0.000 0.980 38 Y HN 0.206 nan 8.280 nan 0.000 0.493 39 K N 0.009 120.555 120.400 0.243 0.000 2.044 39 K HA -0.279 4.060 4.320 0.031 0.000 0.210 39 K C 2.183 178.886 176.600 0.171 0.000 1.049 39 K CA 1.476 57.872 56.287 0.181 0.000 0.927 39 K CB -0.466 32.102 32.500 0.112 0.000 0.713 39 K HN 0.428 nan 8.250 nan 0.000 0.443 40 A N 0.325 123.249 122.820 0.173 0.000 1.877 40 A HA -0.134 4.205 4.320 0.031 0.000 0.216 40 A C 2.205 179.954 177.584 0.276 0.000 1.186 40 A CA 2.123 54.328 52.037 0.281 0.000 0.620 40 A CB -0.601 18.462 19.000 0.105 0.000 0.822 40 A HN 0.355 nan 8.150 nan 0.000 0.443 41 S N -0.521 115.239 115.700 0.101 0.000 2.387 41 S HA -0.110 4.379 4.470 0.031 0.000 0.226 41 S C 1.797 176.391 174.600 -0.011 0.000 1.026 41 S CA 1.022 59.254 58.200 0.053 0.000 0.972 41 S CB -0.369 62.789 63.200 -0.070 0.000 0.814 41 S HN 0.639 nan 8.310 nan 0.000 0.477 42 D N 1.721 122.062 120.400 -0.098 0.000 2.116 42 D HA -0.106 4.553 4.640 0.031 0.000 0.193 42 D C 1.750 178.080 176.300 0.050 0.000 0.998 42 D CA 1.102 55.072 54.000 -0.050 0.000 0.836 42 D CB -0.337 40.471 40.800 0.014 0.000 0.951 42 D HN 0.328 nan 8.370 nan 0.000 0.449 43 I N 0.247 120.885 120.570 0.113 0.000 2.118 43 I HA -0.285 3.904 4.170 0.031 0.000 0.241 43 I C 2.528 178.719 176.117 0.122 0.000 1.070 43 I CA 1.494 62.877 61.300 0.138 0.000 1.327 43 I CB -0.282 37.854 38.000 0.228 0.000 1.034 43 I HN 0.047 nan 8.210 nan 0.000 0.405 44 V N -1.731 118.264 119.914 0.134 0.000 2.591 44 V HA -0.070 4.069 4.120 0.031 0.000 0.249 44 V C 2.060 178.188 176.094 0.057 0.000 1.053 44 V CA 1.179 63.524 62.300 0.075 0.000 1.068 44 V CB -0.486 31.332 31.823 -0.007 0.000 0.689 44 V HN 0.321 nan 8.190 nan 0.000 0.462 45 I N 0.836 121.439 120.570 0.055 0.000 2.400 45 I HA 0.013 4.202 4.170 0.031 0.000 0.248 45 I C 2.074 178.207 176.117 0.027 0.000 1.109 45 I CA 1.132 62.451 61.300 0.032 0.000 1.425 45 I CB -0.272 37.736 38.000 0.013 0.000 1.094 45 I HN 0.314 nan 8.210 nan 0.000 0.425 46 N N 0.439 119.157 118.700 0.029 0.000 2.325 46 N HA 0.047 4.806 4.740 0.031 0.000 0.182 46 N C 0.864 176.394 175.510 0.032 0.000 1.088 46 N CA 0.573 53.640 53.050 0.028 0.000 0.879 46 N CB 0.170 38.674 38.487 0.027 0.000 0.983 46 N HN 0.475 nan 8.380 nan 0.000 0.471 47 N N -0.544 118.180 118.700 0.040 0.000 2.445 47 N HA 0.257 5.016 4.740 0.031 0.000 0.204 47 N C 0.626 176.160 175.510 0.039 0.000 1.098 47 N CA 0.072 53.144 53.050 0.038 0.000 0.859 47 N CB 1.042 39.553 38.487 0.042 0.000 1.249 47 N HN -0.040 nan 8.380 nan 0.000 0.462 48 L N 0.037 121.288 121.223 0.047 0.000 2.959 48 L HA 0.415 4.774 4.340 0.031 0.000 0.259 48 L C 0.696 177.583 176.870 0.029 0.000 1.185 48 L CA -0.132 54.735 54.840 0.044 0.000 0.998 48 L CB 0.636 42.733 42.059 0.063 0.000 1.337 48 L HN 0.190 nan 8.230 nan 0.000 0.555 49 G N 1.075 109.892 108.800 0.027 0.000 2.153 49 G HA2 -0.302 3.677 3.960 0.031 0.000 0.252 49 G HA3 -0.302 3.677 3.960 0.031 0.000 0.252 49 G C 0.488 175.402 174.900 0.022 0.000 0.994 49 G CA 0.219 45.332 45.100 0.022 0.000 0.698 49 G HN 0.521 nan 8.290 nan 0.000 0.521 50 A N 0.536 123.371 122.820 0.025 0.000 2.511 50 A HA 0.618 4.957 4.320 0.031 0.000 0.242 50 A C 1.240 178.842 177.584 0.031 0.000 1.069 50 A CA 1.142 53.196 52.037 0.028 0.000 0.763 50 A CB 0.106 19.127 19.000 0.034 0.000 1.001 50 A HN 1.940 nan 8.150 nan 0.000 0.498 51 T N 0.907 115.480 114.554 0.032 0.000 2.856 51 T HA 0.295 4.664 4.350 0.031 0.000 0.306 51 T C -1.695 173.027 174.700 0.036 0.000 1.062 51 T CA -0.826 61.292 62.100 0.031 0.000 1.083 51 T CB 0.377 69.263 68.868 0.030 0.000 0.984 51 T HN 0.373 nan 8.240 nan 0.000 0.542 52 P HA -0.077 nan 4.420 nan 0.000 0.216 52 P C 1.316 178.640 177.300 0.040 0.000 1.153 52 P CA 1.097 64.216 63.100 0.031 0.000 0.858 52 P CB 0.050 31.765 31.700 0.023 0.000 0.789 53 E N -0.561 119.662 120.200 0.039 0.000 2.072 53 E HA -0.170 4.199 4.350 0.031 0.000 0.191 53 E C 2.204 178.840 176.600 0.061 0.000 0.985 53 E CA 1.135 57.562 56.400 0.045 0.000 0.801 53 E CB -0.803 28.921 29.700 0.039 0.000 0.750 53 E HN 0.363 nan 8.360 nan 0.000 0.452 54 Q N -0.100 119.738 119.800 0.063 0.000 2.050 54 Q HA -0.133 4.226 4.340 0.031 0.000 0.202 54 Q C 2.223 178.293 176.000 0.117 0.000 0.980 54 Q CA 1.489 57.341 55.803 0.082 0.000 0.840 54 Q CB -0.251 28.525 28.738 0.064 0.000 0.898 54 Q HN 0.317 nan 8.270 nan 0.000 0.424 55 A N 1.362 124.243 122.820 0.101 0.000 1.902 55 A HA -0.227 4.112 4.320 0.031 0.000 0.217 55 A C 1.908 179.572 177.584 0.134 0.000 1.181 55 A CA 1.615 53.731 52.037 0.133 0.000 0.623 55 A CB -0.301 18.753 19.000 0.089 0.000 0.818 55 A HN 0.189 nan 8.150 nan 0.000 0.443 56 K N -0.873 119.580 120.400 0.088 0.000 2.097 56 K HA -0.115 4.224 4.320 0.031 0.000 0.205 56 K C 2.383 179.029 176.600 0.077 0.000 1.050 56 K CA 1.290 57.617 56.287 0.066 0.000 0.938 56 K CB -0.172 32.356 32.500 0.047 0.000 0.718 56 K HN 0.492 nan 8.250 nan 0.000 0.442 57 R N 0.545 121.102 120.500 0.097 0.000 2.073 57 R HA -0.219 4.140 4.340 0.031 0.000 0.234 57 R C 2.264 178.646 176.300 0.138 0.000 1.134 57 R CA 1.915 58.079 56.100 0.106 0.000 0.952 57 R CB -0.367 30.001 30.300 0.113 0.000 0.850 57 R HN 0.277 nan 8.270 nan 0.000 0.433 58 H N 0.753 119.876 119.070 0.089 0.000 2.353 58 H HA -0.159 4.408 4.556 0.017 0.000 0.298 58 H C 2.076 177.429 175.328 0.041 0.000 1.103 58 H CA 2.466 58.580 56.048 0.109 0.000 1.293 58 H CB -0.002 29.853 29.762 0.156 0.000 1.372 58 H HN 0.210 nan 8.280 nan 0.000 0.501 59 K N -0.223 120.152 120.400 -0.042 0.000 2.057 59 K HA -0.139 4.200 4.320 0.031 0.000 0.206 59 K C 1.515 178.071 176.600 -0.073 0.000 1.050 59 K CA 1.706 57.943 56.287 -0.084 0.000 0.935 59 K CB 0.021 32.525 32.500 0.006 0.000 0.715 59 K HN 0.281 nan 8.250 nan 0.000 0.439 60 D N 0.602 120.991 120.400 -0.019 0.000 2.144 60 D HA -0.133 4.526 4.640 0.031 0.000 0.199 60 D C 1.755 178.034 176.300 -0.036 0.000 0.984 60 D CA 1.367 55.366 54.000 -0.001 0.000 0.834 60 D CB -0.172 40.644 40.800 0.026 0.000 0.955 60 D HN 0.387 nan 8.370 nan 0.000 0.465 61 A N 0.313 123.092 122.820 -0.069 0.000 1.898 61 A HA -0.103 4.236 4.320 0.031 0.000 0.216 61 A C 2.492 179.919 177.584 -0.261 0.000 1.181 61 A CA 1.074 53.059 52.037 -0.087 0.000 0.620 61 A CB -0.611 18.399 19.000 0.016 0.000 0.819 61 A HN 0.145 nan 8.150 nan 0.000 0.442 62 V N 0.047 119.662 119.914 -0.499 0.000 2.307 62 V HA -0.247 3.891 4.120 0.031 0.000 0.245 62 V C 2.498 178.506 176.094 -0.142 0.000 1.045 62 V CA 2.150 64.086 62.300 -0.606 0.000 1.024 62 V CB -0.736 30.671 31.823 -0.692 0.000 0.651 62 V HN 0.775 nan 8.190 nan 0.000 0.449 63 E N 0.552 120.705 120.200 -0.079 0.000 2.086 63 E HA -0.309 4.059 4.350 0.031 0.000 0.200 63 E C 2.178 178.757 176.600 -0.035 0.000 1.012 63 E CA 1.859 58.246 56.400 -0.022 0.000 0.812 63 E CB -0.234 29.482 29.700 0.027 0.000 0.743 63 E HN 0.563 nan 8.360 nan 0.000 0.453 64 A N 0.228 123.029 122.820 -0.033 0.000 1.930 64 A HA -0.137 4.202 4.320 0.031 0.000 0.217 64 A C 1.954 179.507 177.584 -0.052 0.000 1.175 64 A CA 1.157 53.174 52.037 -0.033 0.000 0.627 64 A CB -0.766 18.233 19.000 -0.002 0.000 0.815 64 A HN 0.502 nan 8.150 nan 0.000 0.443 65 F N -0.363 119.455 119.950 -0.220 0.000 2.051 65 F HA -0.121 4.481 4.527 0.124 0.000 0.296 65 F C 1.916 177.468 175.800 -0.413 0.000 1.122 65 F CA 1.852 59.655 58.000 -0.328 0.000 1.201 65 F CB -0.454 38.268 39.000 -0.464 0.000 0.978 65 F HN 0.212 nan 8.300 nan 0.000 0.472 66 F N 0.383 120.249 119.950 -0.140 0.000 2.325 66 F HA 0.034 4.595 4.527 0.057 0.000 0.299 66 F C 2.625 178.263 175.800 -0.271 0.000 1.090 66 F CA 0.954 58.825 58.000 -0.215 0.000 1.392 66 F CB -1.150 37.839 39.000 -0.018 0.000 1.053 66 F HN 0.092 nan 8.300 nan 0.000 0.521 67 G N -0.021 108.725 108.800 -0.090 0.000 2.442 67 G HA2 -0.215 3.764 3.960 0.031 0.000 0.219 67 G HA3 -0.215 3.764 3.960 0.031 0.000 0.219 67 G C 2.006 176.783 174.900 -0.204 0.000 1.141 67 G CA 0.872 45.887 45.100 -0.142 0.000 0.763 67 G HN 0.482 nan 8.290 nan 0.000 0.554 68 G N 0.643 109.270 108.800 -0.289 0.000 2.443 68 G HA2 0.150 4.129 3.960 0.031 0.000 0.219 68 G HA3 0.150 4.129 3.960 0.031 0.000 0.219 68 G C 1.642 176.273 174.900 -0.449 0.000 1.131 68 G CA 1.127 46.017 45.100 -0.350 0.000 0.775 68 G HN 0.666 nan 8.290 nan 0.000 0.547 69 A N -0.287 122.199 122.820 -0.556 0.000 2.302 69 A HA 0.494 4.833 4.320 0.031 0.000 0.219 69 A C 1.926 179.316 177.584 -0.322 0.000 1.243 69 A CA 1.127 52.807 52.037 -0.595 0.000 0.856 69 A CB -0.539 17.926 19.000 -0.891 0.000 0.893 69 A HN 1.493 nan 8.150 nan 0.000 0.491 70 G N -1.415 107.247 108.800 -0.229 0.000 2.176 70 G HA2 -0.258 3.721 3.960 0.031 0.000 0.253 70 G HA3 -0.258 3.721 3.960 0.031 0.000 0.253 70 G C 0.220 175.067 174.900 -0.088 0.000 0.979 70 G CA 0.342 45.355 45.100 -0.145 0.000 0.641 70 G HN 0.424 nan 8.290 nan 0.000 0.530 71 M N 0.343 119.902 119.600 -0.067 0.000 2.242 71 M HA 0.500 4.999 4.480 0.031 0.000 0.344 71 M C 0.394 176.627 176.300 -0.112 0.000 1.140 71 M CA 0.494 55.772 55.300 -0.036 0.000 1.160 71 M CB 0.967 33.586 32.600 0.031 0.000 1.491 71 M HN 0.089 nan 8.290 nan 0.000 0.459 72 K N 1.947 122.278 120.400 -0.115 0.000 2.464 72 K HA 0.398 4.737 4.320 0.031 0.000 0.253 72 K C -1.601 174.924 176.600 -0.125 0.000 0.933 72 K CA -0.818 55.380 56.287 -0.148 0.000 0.801 72 K CB 2.028 34.495 32.500 -0.056 0.000 1.271 72 K HN 0.455 nan 8.250 nan 0.000 0.430 73 Y N 0.486 120.790 120.300 0.007 0.000 2.810 73 Y HA -0.054 4.516 4.550 0.034 0.000 0.332 73 Y C 1.700 177.601 175.900 0.002 0.000 1.243 73 Y CA 1.609 59.711 58.100 0.004 0.000 1.537 73 Y CB 0.274 38.738 38.460 0.006 0.000 1.265 73 Y HN 1.036 nan 8.280 nan 0.000 0.572 74 G N 1.536 110.432 108.800 0.160 0.000 2.168 74 G HA2 -0.266 3.713 3.960 0.031 0.000 0.263 74 G HA3 -0.266 3.713 3.960 0.031 0.000 0.263 74 G C -0.483 174.447 174.900 0.050 0.000 0.977 74 G CA 0.146 45.297 45.100 0.085 0.000 0.659 74 G HN 0.547 nan 8.290 nan 0.000 0.533 75 V N 0.852 120.791 119.914 0.041 0.000 2.555 75 V HA 0.560 4.699 4.120 0.031 0.000 0.302 75 V C -0.265 175.842 176.094 0.022 0.000 1.038 75 V CA -1.211 61.103 62.300 0.024 0.000 0.887 75 V CB 1.967 33.799 31.823 0.015 0.000 0.991 75 V HN 0.246 nan 8.190 nan 0.000 0.434 76 E N 2.431 122.646 120.200 0.024 0.000 2.081 76 E HA 0.309 4.678 4.350 0.031 0.000 0.281 76 E C -0.423 176.211 176.600 0.056 0.000 0.986 76 E CA -0.289 56.129 56.400 0.030 0.000 0.796 76 E CB 1.502 31.215 29.700 0.022 0.000 1.085 76 E HN 0.608 nan 8.360 nan 0.000 0.398 77 T N 3.615 118.222 114.554 0.088 0.000 2.728 77 T HA 0.141 4.510 4.350 0.031 0.000 0.296 77 T C 0.122 174.961 174.700 0.232 0.000 0.940 77 T CA -0.793 61.397 62.100 0.150 0.000 1.013 77 T CB 0.434 69.427 68.868 0.208 0.000 0.912 77 T HN 0.384 nan 8.240 nan 0.000 0.484 78 D N 1.606 122.113 120.400 0.179 0.000 2.451 78 D HA 0.042 4.701 4.640 0.031 0.000 0.259 78 D C 1.251 177.622 176.300 0.118 0.000 1.201 78 D CA -1.091 53.032 54.000 0.203 0.000 1.028 78 D CB 0.531 41.396 40.800 0.109 0.000 1.095 78 D HN 0.595 nan 8.370 nan 0.000 0.539 79 W N 0.398 121.523 121.300 -0.291 0.000 2.354 79 W HA -0.099 4.572 4.660 0.018 0.000 0.315 79 W C -1.342 175.058 176.519 -0.198 0.000 1.206 79 W CA 1.193 58.136 57.345 -0.671 0.000 1.290 79 W CB -1.501 27.448 29.460 -0.852 0.000 1.152 79 W HN 0.313 nan 8.180 nan 0.000 0.489 80 P HA -0.165 nan 4.420 nan 0.000 0.216 80 P C 1.785 178.868 177.300 -0.360 0.000 1.150 80 P CA 3.300 66.112 63.100 -0.480 0.000 0.837 80 P CB -0.510 31.082 31.700 -0.180 0.000 0.786 81 A N -1.695 121.010 122.820 -0.192 0.000 1.930 81 A HA -0.218 4.120 4.320 0.031 0.000 0.217 81 A C 2.250 179.770 177.584 -0.106 0.000 1.175 81 A CA 1.293 53.263 52.037 -0.112 0.000 0.627 81 A CB -1.826 17.159 19.000 -0.025 0.000 0.815 81 A HN 0.150 nan 8.150 nan 0.000 0.443 82 Y N -0.279 119.892 120.300 -0.214 0.000 2.114 82 Y HA -0.176 4.381 4.550 0.012 0.000 0.284 82 Y C 2.025 177.806 175.900 -0.197 0.000 1.143 82 Y CA 1.924 59.974 58.100 -0.084 0.000 1.135 82 Y CB -0.248 38.278 38.460 0.112 0.000 0.980 82 Y HN 0.267 nan 8.280 nan 0.000 0.499 83 I N 0.680 120.905 120.570 -0.575 0.000 2.394 83 I HA -0.192 3.997 4.170 0.031 0.000 0.251 83 I C 2.355 178.275 176.117 -0.328 0.000 1.136 83 I CA 1.469 62.413 61.300 -0.592 0.000 1.425 83 I CB -0.762 36.655 38.000 -0.972 0.000 1.079 83 I HN 0.408 nan 8.210 nan 0.000 0.425 84 E N 0.148 120.160 120.200 -0.313 0.000 2.051 84 E HA -0.202 4.167 4.350 0.031 0.000 0.192 84 E C 2.250 178.718 176.600 -0.221 0.000 0.991 84 E CA 1.273 57.539 56.400 -0.223 0.000 0.799 84 E CB -0.512 29.078 29.700 -0.183 0.000 0.748 84 E HN 0.571 nan 8.360 nan 0.000 0.449 85 G N 0.058 108.718 108.800 -0.233 0.000 2.442 85 G HA2 -0.272 3.707 3.960 0.031 0.000 0.219 85 G HA3 -0.272 3.707 3.960 0.031 0.000 0.219 85 G C 1.152 175.824 174.900 -0.380 0.000 1.141 85 G CA 0.696 45.629 45.100 -0.280 0.000 0.763 85 G HN 0.365 nan 8.290 nan 0.000 0.554 86 W N 1.025 122.045 121.300 -0.468 0.000 2.388 86 W HA 0.091 4.707 4.660 -0.074 0.000 0.294 86 W C 2.790 179.126 176.519 -0.305 0.000 1.212 86 W CA 1.263 58.339 57.345 -0.448 0.000 1.271 86 W CB 0.156 29.224 29.460 -0.653 0.000 1.126 86 W HN 0.150 nan 8.180 nan 0.000 0.535 87 K N 0.087 120.372 120.400 -0.193 0.000 2.057 87 K HA -0.181 4.158 4.320 0.031 0.000 0.207 87 K C 1.990 178.369 176.600 -0.369 0.000 1.049 87 K CA 1.470 57.374 56.287 -0.638 0.000 0.931 87 K CB -0.250 31.798 32.500 -0.754 0.000 0.714 87 K HN 0.051 nan 8.250 nan 0.000 0.440 88 K N 0.841 121.077 120.400 -0.273 0.000 2.025 88 K HA -0.150 4.189 4.320 0.031 0.000 0.207 88 K C 2.243 178.690 176.600 -0.255 0.000 1.049 88 K CA 0.930 57.090 56.287 -0.213 0.000 0.933 88 K CB -0.525 31.855 32.500 -0.201 0.000 0.714 88 K HN 0.059 nan 8.250 nan 0.000 0.438 89 L N 1.648 122.636 121.223 -0.392 0.000 1.990 89 L HA -0.205 4.153 4.340 0.031 0.000 0.213 89 L C 2.414 179.003 176.870 -0.467 0.000 1.072 89 L CA 2.158 56.685 54.840 -0.521 0.000 0.755 89 L CB -0.779 40.722 42.059 -0.930 0.000 0.889 89 L HN 0.209 nan 8.230 nan 0.000 0.432 90 A N -1.834 120.796 122.820 -0.317 0.000 1.908 90 A HA -0.225 4.114 4.320 0.031 0.000 0.218 90 A C 2.283 179.779 177.584 -0.147 0.000 1.181 90 A CA 2.388 54.267 52.037 -0.263 0.000 0.627 90 A CB -1.262 17.969 19.000 0.384 0.000 0.818 90 A HN 0.552 nan 8.150 nan 0.000 0.445 91 T N -0.542 114.017 114.554 0.008 0.000 2.746 91 T HA -0.134 4.234 4.350 0.031 0.000 0.267 91 T C 1.632 176.297 174.700 -0.058 0.000 1.039 91 T CA 1.778 63.897 62.100 0.030 0.000 1.142 91 T CB -0.386 68.520 68.868 0.064 0.000 0.866 91 T HN 0.605 nan 8.240 nan 0.000 0.444 92 D N 0.364 120.694 120.400 -0.117 0.000 2.144 92 D HA -0.064 4.595 4.640 0.031 0.000 0.200 92 D C 2.379 178.620 176.300 -0.098 0.000 0.978 92 D CA 0.728 54.664 54.000 -0.107 0.000 0.833 92 D CB 0.104 40.817 40.800 -0.145 0.000 0.961 92 D HN 0.252 nan 8.370 nan 0.000 0.470 93 E N 0.044 120.133 120.200 -0.185 0.000 2.047 93 E HA -0.109 4.260 4.350 0.031 0.000 0.191 93 E C 2.385 178.984 176.600 -0.002 0.000 0.987 93 E CA 0.483 56.799 56.400 -0.140 0.000 0.799 93 E CB -0.204 29.237 29.700 -0.431 0.000 0.752 93 E HN 0.404 nan 8.360 nan 0.000 0.449 94 L N 0.859 122.062 121.223 -0.033 0.000 2.141 94 L HA -0.155 4.203 4.340 0.031 0.000 0.209 94 L C 2.331 179.269 176.870 0.113 0.000 1.094 94 L CA 1.007 55.901 54.840 0.090 0.000 0.763 94 L CB -0.339 41.747 42.059 0.045 0.000 0.908 94 L HN 0.132 nan 8.230 nan 0.000 0.437 95 E N 0.241 120.467 120.200 0.045 0.000 2.072 95 E HA -0.213 4.156 4.350 0.031 0.000 0.191 95 E C 2.162 178.791 176.600 0.048 0.000 0.985 95 E CA 1.038 57.459 56.400 0.035 0.000 0.801 95 E CB 0.084 29.786 29.700 0.003 0.000 0.750 95 E HN 0.430 nan 8.360 nan 0.000 0.452 96 K N 0.205 120.640 120.400 0.058 0.000 2.002 96 K HA -0.208 4.131 4.320 0.031 0.000 0.209 96 K C 2.162 178.819 176.600 0.096 0.000 1.048 96 K CA 1.495 57.821 56.287 0.066 0.000 0.930 96 K CB -0.369 32.175 32.500 0.074 0.000 0.714 96 K HN 0.135 nan 8.250 nan 0.000 0.438 97 Y N 1.495 121.821 120.300 0.043 0.000 2.128 97 Y HA -0.282 4.293 4.550 0.041 0.000 0.284 97 Y C 2.145 178.067 175.900 0.037 0.000 1.154 97 Y CA 1.526 59.661 58.100 0.058 0.000 1.149 97 Y CB -0.476 38.040 38.460 0.092 0.000 0.976 97 Y HN 0.067 nan 8.280 nan 0.000 0.505 98 A N -0.143 122.688 122.820 0.019 0.000 2.019 98 A HA -0.154 4.185 4.320 0.031 0.000 0.219 98 A C 1.953 179.468 177.584 -0.115 0.000 1.164 98 A CA 1.731 53.724 52.037 -0.073 0.000 0.644 98 A CB -0.477 18.543 19.000 0.033 0.000 0.805 98 A HN 0.512 nan 8.150 nan 0.000 0.449 99 K N -0.070 120.285 120.400 -0.075 0.000 2.410 99 K HA 0.097 4.435 4.320 0.031 0.000 0.200 99 K C -0.304 176.249 176.600 -0.078 0.000 1.023 99 K CA 0.052 56.300 56.287 -0.065 0.000 1.149 99 K CB 0.236 32.718 32.500 -0.030 0.000 0.859 99 K HN 0.430 nan 8.250 nan 0.000 0.514 100 N N 1.773 120.394 118.700 -0.132 0.000 2.735 100 N HA -0.193 4.566 4.740 0.031 0.000 0.248 100 N C -1.142 174.342 175.510 -0.043 0.000 1.083 100 N CA 1.051 54.031 53.050 -0.117 0.000 0.703 100 N CB -1.426 36.998 38.487 -0.105 0.000 1.005 100 N HN 0.480 nan 8.380 nan 0.000 0.550 101 E N 0.168 120.359 120.200 -0.014 0.000 2.202 101 E HA 0.438 4.807 4.350 0.031 0.000 0.272 101 E C -2.398 174.234 176.600 0.054 0.000 0.951 101 E CA -1.913 54.496 56.400 0.016 0.000 0.813 101 E CB 1.096 30.805 29.700 0.015 0.000 1.151 101 E HN -0.016 nan 8.360 nan 0.000 0.398 102 P HA -0.001 nan 4.420 nan 0.000 0.271 102 P C -0.617 176.746 177.300 0.105 0.000 1.216 102 P CA -0.159 62.988 63.100 0.078 0.000 0.771 102 P CB 0.483 32.218 31.700 0.058 0.000 0.864 103 T N 0.055 114.699 114.554 0.149 0.000 2.913 103 T HA 0.289 4.658 4.350 0.031 0.000 0.287 103 T C 1.428 176.245 174.700 0.196 0.000 1.008 103 T CA -0.807 61.405 62.100 0.187 0.000 1.067 103 T CB 0.430 69.460 68.868 0.269 0.000 0.996 103 T HN 0.143 nan 8.240 nan 0.000 0.513 104 L N 1.071 122.421 121.223 0.212 0.000 2.079 104 L HA -0.038 4.320 4.340 0.031 0.000 0.210 104 L C 2.516 179.617 176.870 0.386 0.000 1.081 104 L CA 1.019 56.018 54.840 0.265 0.000 0.752 104 L CB -0.701 41.504 42.059 0.242 0.000 0.896 104 L HN 0.653 nan 8.230 nan 0.000 0.433 105 I N 0.111 120.963 120.570 0.471 0.000 2.315 105 I HA -0.240 3.949 4.170 0.031 0.000 0.248 105 I C 2.685 178.926 176.117 0.206 0.000 1.117 105 I CA 1.239 62.781 61.300 0.404 0.000 1.404 105 I CB -0.255 38.046 38.000 0.502 0.000 1.071 105 I HN 0.103 nan 8.210 nan 0.000 0.419 106 R N 1.009 121.613 120.500 0.172 0.000 2.081 106 R HA -0.089 4.269 4.340 0.031 0.000 0.235 106 R C 2.049 178.395 176.300 0.076 0.000 1.131 106 R CA 2.019 58.158 56.100 0.065 0.000 0.960 106 R CB -0.931 29.413 30.300 0.072 0.000 0.856 106 R HN 0.476 nan 8.270 nan 0.000 0.436 107 I N -0.763 119.893 120.570 0.142 0.000 2.315 107 I HA -0.225 3.964 4.170 0.031 0.000 0.248 107 I C 1.981 178.228 176.117 0.215 0.000 1.117 107 I CA 0.974 62.359 61.300 0.143 0.000 1.404 107 I CB -0.428 37.652 38.000 0.132 0.000 1.071 107 I HN 0.290 nan 8.210 nan 0.000 0.419 108 W N 2.094 123.408 121.300 0.022 0.000 2.354 108 W HA -0.118 4.633 4.660 0.152 0.000 0.315 108 W C 2.388 178.926 176.519 0.033 0.000 1.206 108 W CA 1.660 59.015 57.345 0.017 0.000 1.290 108 W CB -1.163 28.240 29.460 -0.096 0.000 1.152 108 W HN 0.107 nan 8.180 nan 0.000 0.489 109 G N 0.214 109.036 108.800 0.036 0.000 2.440 109 G HA2 -0.303 3.676 3.960 0.031 0.000 0.218 109 G HA3 -0.303 3.676 3.960 0.031 0.000 0.218 109 G C 1.296 176.119 174.900 -0.128 0.000 1.154 109 G CA 1.357 46.333 45.100 -0.207 0.000 0.767 109 G HN 0.230 nan 8.290 nan 0.000 0.552 110 D N 0.942 121.315 120.400 -0.044 0.000 2.144 110 D HA -0.028 4.631 4.640 0.031 0.000 0.199 110 D C 2.826 179.198 176.300 0.119 0.000 0.984 110 D CA 1.173 55.178 54.000 0.009 0.000 0.834 110 D CB -0.387 40.426 40.800 0.021 0.000 0.955 110 D HN 0.314 nan 8.370 nan 0.000 0.465 111 A N 0.648 123.583 122.820 0.191 0.000 1.933 111 A HA -0.124 4.215 4.320 0.031 0.000 0.218 111 A C 2.162 179.888 177.584 0.238 0.000 1.175 111 A CA 0.999 53.184 52.037 0.247 0.000 0.628 111 A CB -0.518 18.688 19.000 0.344 0.000 0.814 111 A HN 0.256 nan 8.150 nan 0.000 0.444 112 L N -2.392 118.989 121.223 0.264 0.000 2.127 112 L HA 0.169 4.528 4.340 0.031 0.000 0.203 112 L C 2.006 178.957 176.870 0.134 0.000 1.080 112 L CA 1.583 56.493 54.840 0.116 0.000 0.768 112 L CB -0.544 41.540 42.059 0.042 0.000 0.924 112 L HN 0.251 nan 8.230 nan 0.000 0.444 113 F N 0.404 120.315 119.950 -0.066 0.000 2.234 113 F HA -0.134 4.401 4.527 0.014 0.000 0.299 113 F C 2.271 178.058 175.800 -0.022 0.000 1.087 113 F CA 1.443 59.409 58.000 -0.057 0.000 1.340 113 F CB -0.807 38.157 39.000 -0.061 0.000 1.031 113 F HN 0.255 nan 8.300 nan 0.000 0.500 114 D N 0.110 120.615 120.400 0.175 0.000 2.182 114 D HA -0.170 4.489 4.640 0.031 0.000 0.201 114 D C 2.170 178.503 176.300 0.054 0.000 0.986 114 D CA 1.164 55.224 54.000 0.100 0.000 0.847 114 D CB -0.105 40.751 40.800 0.093 0.000 0.942 114 D HN 0.274 nan 8.370 nan 0.000 0.467 115 I N -0.928 119.662 120.570 0.035 0.000 2.277 115 I HA -0.147 4.042 4.170 0.031 0.000 0.243 115 I C 2.176 178.282 176.117 -0.018 0.000 1.094 115 I CA 0.413 61.714 61.300 0.001 0.000 1.393 115 I CB 0.064 38.046 38.000 -0.030 0.000 1.078 115 I HN -0.063 nan 8.210 nan 0.000 0.417 116 V N -0.417 119.464 119.914 -0.056 0.000 2.535 116 V HA -0.107 4.031 4.120 0.031 0.000 0.246 116 V C 0.717 176.752 176.094 -0.100 0.000 1.045 116 V CA 0.870 63.116 62.300 -0.090 0.000 1.058 116 V CB -0.476 31.240 31.823 -0.177 0.000 0.689 116 V HN 0.340 nan 8.190 nan 0.000 0.461 117 D N 1.047 121.378 120.400 -0.115 0.000 2.346 117 D HA -0.005 4.653 4.640 0.031 0.000 0.260 117 D C 1.424 177.711 176.300 -0.022 0.000 1.252 117 D CA 0.070 54.025 54.000 -0.074 0.000 0.895 117 D CB 1.083 41.860 40.800 -0.038 0.000 1.097 117 D HN 0.426 nan 8.370 nan 0.000 0.489 118 K N 3.072 123.463 120.400 -0.016 0.000 2.209 118 K HA -0.141 4.198 4.320 0.031 0.000 0.204 118 K C 0.280 176.884 176.600 0.006 0.000 1.048 118 K CA 1.189 57.475 56.287 -0.002 0.000 0.940 118 K CB 0.226 32.725 32.500 -0.001 0.000 0.729 118 K HN 0.239 nan 8.250 nan 0.000 0.451 119 D N 0.903 121.308 120.400 0.008 0.000 2.339 119 D HA -0.033 4.626 4.640 0.031 0.000 0.217 119 D C -0.248 176.066 176.300 0.023 0.000 1.050 119 D CA 0.254 54.263 54.000 0.015 0.000 0.856 119 D CB 0.277 41.086 40.800 0.015 0.000 0.922 119 D HN 0.281 nan 8.370 nan 0.000 0.518 120 Q N 0.029 119.847 119.800 0.029 0.000 2.435 120 Q HA -0.220 4.139 4.340 0.031 0.000 0.312 120 Q C -0.192 175.837 176.000 0.049 0.000 1.333 120 Q CA 0.241 56.070 55.803 0.044 0.000 0.883 120 Q CB -1.590 27.171 28.738 0.038 0.000 1.170 120 Q HN 0.113 nan 8.270 nan 0.000 0.443 121 N N -0.793 117.940 118.700 0.055 0.000 2.200 121 N HA 0.253 5.012 4.740 0.031 0.000 0.224 121 N C 0.611 176.166 175.510 0.076 0.000 1.179 121 N CA 0.909 53.991 53.050 0.053 0.000 0.877 121 N CB 1.311 39.822 38.487 0.039 0.000 1.072 121 N HN 0.519 nan 8.380 nan 0.000 0.519 122 G N -0.230 108.647 108.800 0.128 0.000 2.149 122 G HA2 0.009 3.988 3.960 0.031 0.000 0.235 122 G HA3 0.009 3.988 3.960 0.031 0.000 0.235 122 G C -0.172 174.893 174.900 0.276 0.000 1.018 122 G CA 0.174 45.384 45.100 0.182 0.000 0.728 122 G HN 0.601 nan 8.290 nan 0.000 0.508 123 A N -0.623 122.347 122.820 0.251 0.000 2.566 123 A HA 0.853 5.192 4.320 0.031 0.000 0.297 123 A C -0.359 177.221 177.584 -0.006 0.000 1.059 123 A CA -0.227 51.916 52.037 0.177 0.000 0.691 123 A CB 1.290 20.344 19.000 0.090 0.000 1.282 123 A HN 1.780 nan 8.150 nan 0.000 0.401 124 I N -0.358 120.156 120.570 -0.092 0.000 2.603 124 I HA 0.844 5.033 4.170 0.031 0.000 0.300 124 I C 0.356 176.531 176.117 0.097 0.000 1.017 124 I CA -0.548 60.674 61.300 -0.130 0.000 1.098 124 I CB 2.218 39.984 38.000 -0.389 0.000 1.279 124 I HN 0.689 nan 8.210 nan 0.000 0.437 125 T N 2.150 116.760 114.554 0.094 0.000 2.816 125 T HA 0.183 4.552 4.350 0.031 0.000 0.282 125 T C 1.086 175.863 174.700 0.130 0.000 0.993 125 T CA -0.775 61.395 62.100 0.118 0.000 0.994 125 T CB 1.363 70.241 68.868 0.016 0.000 1.025 125 T HN 0.721 nan 8.240 nan 0.000 0.529 126 L N 0.335 121.405 121.223 -0.256 0.000 2.042 126 L HA -0.083 4.276 4.340 0.031 0.000 0.210 126 L C 1.747 178.565 176.870 -0.086 0.000 1.076 126 L CA 2.179 56.731 54.840 -0.481 0.000 0.749 126 L CB -1.512 40.093 42.059 -0.757 0.000 0.893 126 L HN 0.704 nan 8.230 nan 0.000 0.432 127 D N 0.164 120.522 120.400 -0.071 0.000 2.144 127 D HA -0.194 4.465 4.640 0.031 0.000 0.199 127 D C 2.151 178.471 176.300 0.032 0.000 0.984 127 D CA 1.275 55.263 54.000 -0.021 0.000 0.834 127 D CB 0.093 40.876 40.800 -0.028 0.000 0.955 127 D HN 0.506 nan 8.370 nan 0.000 0.465 128 E N -0.384 119.852 120.200 0.058 0.000 2.106 128 E HA -0.128 4.241 4.350 0.031 0.000 0.192 128 E C 1.966 178.674 176.600 0.180 0.000 0.984 128 E CA 0.337 56.783 56.400 0.077 0.000 0.806 128 E CB -0.126 29.588 29.700 0.025 0.000 0.750 128 E HN 0.450 nan 8.360 nan 0.000 0.458 129 W N 2.164 123.487 121.300 0.039 0.000 2.388 129 W HA -0.173 4.466 4.660 -0.034 0.000 0.294 129 W C 1.490 178.079 176.519 0.117 0.000 1.212 129 W CA 1.089 58.505 57.345 0.118 0.000 1.271 129 W CB 0.101 29.702 29.460 0.235 0.000 1.126 129 W HN -0.036 nan 8.180 nan 0.000 0.535 130 K N 0.365 120.801 120.400 0.059 0.000 2.026 130 K HA -0.172 4.167 4.320 0.031 0.000 0.208 130 K C 2.356 178.899 176.600 -0.096 0.000 1.048 130 K CA 1.802 58.039 56.287 -0.083 0.000 0.929 130 K CB -0.611 31.870 32.500 -0.032 0.000 0.713 130 K HN 0.086 nan 8.250 nan 0.000 0.439 131 A N 0.923 123.731 122.820 -0.020 0.000 1.883 131 A HA -0.228 4.111 4.320 0.031 0.000 0.217 131 A C 2.128 179.698 177.584 -0.024 0.000 1.186 131 A CA 1.595 53.626 52.037 -0.011 0.000 0.624 131 A CB -0.841 18.174 19.000 0.025 0.000 0.822 131 A HN 0.453 nan 8.150 nan 0.000 0.444 132 Y N 1.880 122.129 120.300 -0.085 0.000 2.089 132 Y HA -0.225 4.320 4.550 -0.009 0.000 0.282 132 Y C 2.888 178.700 175.900 -0.147 0.000 1.139 132 Y CA 2.702 60.750 58.100 -0.086 0.000 1.123 132 Y CB -1.016 37.408 38.460 -0.060 0.000 0.980 132 Y HN 0.425 nan 8.280 nan 0.000 0.493 133 T N -1.634 112.514 114.554 -0.677 0.000 2.788 133 T HA -0.163 4.206 4.350 0.031 0.000 0.268 133 T C 1.798 176.240 174.700 -0.430 0.000 1.044 133 T CA 1.684 63.336 62.100 -0.746 0.000 1.139 133 T CB -0.396 68.003 68.868 -0.782 0.000 0.867 133 T HN 0.344 nan 8.240 nan 0.000 0.454 134 K N 1.397 121.621 120.400 -0.295 0.000 2.057 134 K HA 0.145 4.484 4.320 0.031 0.000 0.206 134 K C 2.860 179.382 176.600 -0.130 0.000 1.050 134 K CA 1.135 57.325 56.287 -0.163 0.000 0.935 134 K CB -0.481 31.952 32.500 -0.111 0.000 0.715 134 K HN 0.449 nan 8.250 nan 0.000 0.439 135 A N 1.638 124.364 122.820 -0.156 0.000 1.877 135 A HA -0.143 4.196 4.320 0.031 0.000 0.216 135 A C 2.381 179.909 177.584 -0.094 0.000 1.186 135 A CA 1.981 53.959 52.037 -0.098 0.000 0.620 135 A CB -0.694 18.266 19.000 -0.067 0.000 0.822 135 A HN 0.340 nan 8.150 nan 0.000 0.443 136 A N -2.137 120.547 122.820 -0.227 0.000 1.969 136 A HA 0.328 4.667 4.320 0.031 0.000 0.218 136 A C 2.164 179.813 177.584 0.109 0.000 1.169 136 A CA 1.725 53.708 52.037 -0.089 0.000 0.635 136 A CB -0.967 17.863 19.000 -0.284 0.000 0.810 136 A HN 1.995 nan 8.150 nan 0.000 0.445 137 G N -1.220 107.598 108.800 0.031 0.000 2.157 137 G HA2 -0.282 3.697 3.960 0.031 0.000 0.248 137 G HA3 -0.282 3.697 3.960 0.031 0.000 0.248 137 G C 0.857 175.840 174.900 0.139 0.000 0.979 137 G CA 0.498 45.685 45.100 0.145 0.000 0.650 137 G HN 0.733 nan 8.290 nan 0.000 0.529 138 I N 0.129 120.677 120.570 -0.037 0.000 2.394 138 I HA 0.219 4.408 4.170 0.031 0.000 0.251 138 I C 0.956 176.968 176.117 -0.176 0.000 1.136 138 I CA 1.093 62.194 61.300 -0.332 0.000 1.425 138 I CB -0.010 37.853 38.000 -0.227 0.000 1.079 138 I HN 0.286 nan 8.210 nan 0.000 0.425 139 I N 0.164 120.670 120.570 -0.107 0.000 2.530 139 I HA 0.171 4.360 4.170 0.031 0.000 0.297 139 I C 0.407 176.487 176.117 -0.060 0.000 1.011 139 I CA -0.689 60.577 61.300 -0.057 0.000 1.107 139 I CB 1.876 39.847 38.000 -0.048 0.000 1.285 139 I HN 0.045 nan 8.210 nan 0.000 0.436 140 Q N 2.116 121.902 119.800 -0.022 0.000 2.387 140 Q HA 0.115 4.474 4.340 0.031 0.000 0.212 140 Q C 0.719 176.708 176.000 -0.018 0.000 0.925 140 Q CA 0.550 56.344 55.803 -0.015 0.000 0.901 140 Q CB 0.540 29.283 28.738 0.008 0.000 1.020 140 Q HN 0.784 nan 8.270 nan 0.000 0.545 141 S N -0.665 115.030 115.700 -0.008 0.000 2.608 141 S HA 0.366 4.855 4.470 0.031 0.000 0.291 141 S C 0.902 175.499 174.600 -0.005 0.000 1.146 141 S CA -0.446 57.751 58.200 -0.005 0.000 1.043 141 S CB 1.979 65.182 63.200 0.005 0.000 1.037 141 S HN -0.008 nan 8.310 nan 0.000 0.520 142 S N 1.067 116.763 115.700 -0.007 0.000 2.382 142 S HA -0.126 4.363 4.470 0.031 0.000 0.228 142 S C 1.700 176.307 174.600 0.010 0.000 1.027 142 S CA 1.407 59.604 58.200 -0.005 0.000 0.991 142 S CB -0.563 62.629 63.200 -0.015 0.000 0.823 142 S HN 0.923 nan 8.310 nan 0.000 0.469 143 E N 1.008 121.214 120.200 0.011 0.000 2.118 143 E HA -0.219 4.150 4.350 0.031 0.000 0.195 143 E C 1.154 177.776 176.600 0.037 0.000 0.992 143 E CA 1.380 57.791 56.400 0.018 0.000 0.804 143 E CB -0.012 29.696 29.700 0.013 0.000 0.741 143 E HN 0.313 nan 8.360 nan 0.000 0.458 144 D N -0.215 120.210 120.400 0.042 0.000 2.123 144 D HA -0.100 4.559 4.640 0.031 0.000 0.200 144 D C 2.002 178.372 176.300 0.117 0.000 0.976 144 D CA 0.941 54.979 54.000 0.064 0.000 0.831 144 D CB -0.442 40.391 40.800 0.056 0.000 0.974 144 D HN 0.305 nan 8.370 nan 0.000 0.469 145 C N 1.006 120.381 119.300 0.125 0.000 2.413 145 C HA -0.095 4.383 4.460 0.031 0.000 0.277 145 C C 2.496 177.670 174.990 0.307 0.000 1.265 145 C CA 0.408 59.587 59.018 0.268 0.000 1.752 145 C CB -0.864 26.968 27.740 0.153 0.000 1.998 145 C HN 0.416 nan 8.230 nan 0.000 0.489 146 E N 0.566 120.852 120.200 0.144 0.000 2.153 146 E HA -0.241 4.128 4.350 0.031 0.000 0.194 146 E C 2.059 178.734 176.600 0.125 0.000 0.988 146 E CA 1.125 57.580 56.400 0.092 0.000 0.811 146 E CB -0.189 29.524 29.700 0.022 0.000 0.746 146 E HN 0.682 nan 8.360 nan 0.000 0.466 147 E N 0.115 120.375 120.200 0.099 0.000 2.106 147 E HA -0.155 4.214 4.350 0.031 0.000 0.192 147 E C 1.796 178.416 176.600 0.033 0.000 0.984 147 E CA 1.548 57.981 56.400 0.055 0.000 0.806 147 E CB 0.132 29.850 29.700 0.030 0.000 0.750 147 E HN 0.117 nan 8.360 nan 0.000 0.458 148 T N 0.201 114.792 114.554 0.061 0.000 2.653 148 T HA -0.214 4.154 4.350 0.031 0.000 0.268 148 T C 1.368 175.979 174.700 -0.149 0.000 1.035 148 T CA 1.605 63.647 62.100 -0.098 0.000 1.154 148 T CB -0.518 68.289 68.868 -0.103 0.000 0.862 148 T HN 0.220 nan 8.240 nan 0.000 0.441 149 F N 0.932 120.783 119.950 -0.165 0.000 2.365 149 F HA 0.032 4.578 4.527 0.033 0.000 0.300 149 F C 2.604 178.340 175.800 -0.107 0.000 1.090 149 F CA 0.630 58.542 58.000 -0.147 0.000 1.408 149 F CB -0.124 38.819 39.000 -0.096 0.000 1.060 149 F HN 0.003 nan 8.300 nan 0.000 0.534 150 R N 0.082 120.618 120.500 0.060 0.000 2.075 150 R HA -0.077 4.282 4.340 0.031 0.000 0.226 150 R C 2.047 178.320 176.300 -0.044 0.000 1.114 150 R CA 1.190 57.297 56.100 0.010 0.000 0.972 150 R CB -0.426 29.883 30.300 0.014 0.000 0.869 150 R HN 0.141 nan 8.270 nan 0.000 0.437 151 V N 1.149 121.015 119.914 -0.081 0.000 2.307 151 V HA -0.193 3.946 4.120 0.031 0.000 0.245 151 V C 1.370 177.383 176.094 -0.135 0.000 1.045 151 V CA 0.970 63.206 62.300 -0.107 0.000 1.024 151 V CB -0.272 31.465 31.823 -0.143 0.000 0.651 151 V HN 0.401 nan 8.190 nan 0.000 0.449 152 C N 1.067 120.246 119.300 -0.201 0.000 2.657 152 C HA 0.159 4.638 4.460 0.031 0.000 0.404 152 C C 0.426 175.308 174.990 -0.180 0.000 1.291 152 C CA -0.861 58.014 59.018 -0.237 0.000 2.218 152 C CB -0.354 27.150 27.740 -0.393 0.000 2.687 152 C HN 0.448 nan 8.230 nan 0.000 0.634 153 D N 2.890 123.198 120.400 -0.153 0.000 2.374 153 D HA 0.266 4.924 4.640 0.031 0.000 0.240 153 D C 0.267 176.495 176.300 -0.119 0.000 1.229 153 D CA 0.165 54.101 54.000 -0.107 0.000 0.895 153 D CB 0.336 41.088 40.800 -0.080 0.000 1.046 153 D HN 0.247 nan 8.370 nan 0.000 0.498 154 I N 1.823 122.337 120.570 -0.094 0.000 2.713 154 I HA 0.112 4.301 4.170 0.031 0.000 0.300 154 I C 0.846 176.944 176.117 -0.033 0.000 1.009 154 I CA -0.662 60.596 61.300 -0.071 0.000 1.305 154 I CB 0.768 38.769 38.000 0.003 0.000 1.430 154 I HN 0.258 nan 8.210 nan 0.000 0.546 155 D N 2.235 122.624 120.400 -0.019 0.000 2.340 155 D HA 0.200 4.859 4.640 0.031 0.000 0.251 155 D C 0.630 176.935 176.300 0.008 0.000 1.080 155 D CA -0.491 53.505 54.000 -0.007 0.000 0.971 155 D CB 0.851 41.647 40.800 -0.007 0.000 1.137 155 D HN 0.357 nan 8.370 nan 0.000 0.475 156 E N -0.114 120.089 120.200 0.006 0.000 2.136 156 E HA -0.274 4.094 4.350 0.031 0.000 0.202 156 E C 1.733 178.341 176.600 0.014 0.000 1.019 156 E CA 1.884 58.289 56.400 0.008 0.000 0.819 156 E CB -0.388 29.315 29.700 0.005 0.000 0.739 156 E HN 0.472 nan 8.360 nan 0.000 0.458 157 S N -1.546 114.164 115.700 0.017 0.000 2.474 157 S HA -0.023 4.466 4.470 0.031 0.000 0.235 157 S C 1.429 176.051 174.600 0.035 0.000 0.997 157 S CA 1.216 59.428 58.200 0.021 0.000 0.949 157 S CB -0.264 62.947 63.200 0.020 0.000 0.766 157 S HN 0.497 nan 8.310 nan 0.000 0.517 158 G N 0.231 109.062 108.800 0.052 0.000 2.131 158 G HA2 -0.177 3.802 3.960 0.031 0.000 0.223 158 G HA3 -0.177 3.802 3.960 0.031 0.000 0.223 158 G C -0.230 174.783 174.900 0.188 0.000 0.990 158 G CA 0.140 45.297 45.100 0.095 0.000 0.671 158 G HN 0.598 nan 8.290 nan 0.000 0.521 159 Q N -1.111 118.769 119.800 0.134 0.000 2.241 159 Q HA 0.754 5.113 4.340 0.031 0.000 0.262 159 Q C -0.662 175.341 176.000 0.006 0.000 1.014 159 Q CA -0.983 54.908 55.803 0.146 0.000 0.885 159 Q CB 2.220 31.002 28.738 0.074 0.000 1.311 159 Q HN 0.222 nan 8.270 nan 0.000 0.461 160 L N 1.976 123.141 121.223 -0.097 0.000 2.277 160 L HA 0.230 4.588 4.340 0.031 0.000 0.284 160 L C -0.789 176.051 176.870 -0.050 0.000 1.028 160 L CA -0.304 54.352 54.840 -0.306 0.000 0.835 160 L CB 0.924 42.560 42.059 -0.705 0.000 1.215 160 L HN 0.504 nan 8.230 nan 0.000 0.425 161 D N 2.630 122.997 120.400 -0.055 0.000 2.372 161 D HA -0.019 4.640 4.640 0.031 0.000 0.243 161 D C 1.005 177.253 176.300 -0.087 0.000 1.121 161 D CA 0.087 54.084 54.000 -0.006 0.000 0.898 161 D CB 1.799 42.570 40.800 -0.048 0.000 1.202 161 D HN 0.292 nan 8.370 nan 0.000 0.428 162 V N 3.410 123.214 119.914 -0.182 0.000 2.407 162 V HA -0.199 3.940 4.120 0.031 0.000 0.248 162 V C 1.338 177.229 176.094 -0.337 0.000 1.055 162 V CA 1.967 63.938 62.300 -0.547 0.000 1.049 162 V CB -0.339 31.099 31.823 -0.641 0.000 0.662 162 V HN 0.567 nan 8.190 nan 0.000 0.455 163 D N -0.289 119.998 120.400 -0.188 0.000 2.123 163 D HA -0.210 4.449 4.640 0.031 0.000 0.196 163 D C 2.108 178.339 176.300 -0.115 0.000 0.992 163 D CA 1.866 55.796 54.000 -0.116 0.000 0.833 163 D CB -0.063 40.697 40.800 -0.067 0.000 0.954 163 D HN 0.622 nan 8.370 nan 0.000 0.455 164 E N 0.139 120.257 120.200 -0.137 0.000 2.046 164 E HA -0.118 4.251 4.350 0.031 0.000 0.190 164 E C 1.901 178.392 176.600 -0.182 0.000 0.982 164 E CA 0.623 56.938 56.400 -0.141 0.000 0.800 164 E CB -0.261 29.345 29.700 -0.156 0.000 0.756 164 E HN -0.041 nan 8.360 nan 0.000 0.449 165 M N 0.321 119.768 119.600 -0.256 0.000 2.108 165 M HA -0.118 4.381 4.480 0.031 0.000 0.261 165 M C 1.990 178.138 176.300 -0.253 0.000 1.066 165 M CA 1.901 57.012 55.300 -0.315 0.000 1.107 165 M CB -0.865 31.474 32.600 -0.435 0.000 1.356 165 M HN 0.142 nan 8.290 nan 0.000 0.406 166 T N -0.567 113.848 114.554 -0.231 0.000 2.821 166 T HA -0.143 4.226 4.350 0.031 0.000 0.267 166 T C 1.807 176.499 174.700 -0.014 0.000 1.046 166 T CA 1.605 63.633 62.100 -0.121 0.000 1.139 166 T CB -0.240 68.570 68.868 -0.096 0.000 0.871 166 T HN 0.292 nan 8.240 nan 0.000 0.454 167 R N 1.386 121.865 120.500 -0.036 0.000 2.073 167 R HA -0.021 4.338 4.340 0.031 0.000 0.234 167 R C 2.429 178.718 176.300 -0.018 0.000 1.134 167 R CA 1.458 57.541 56.100 -0.028 0.000 0.952 167 R CB -0.664 29.626 30.300 -0.016 0.000 0.850 167 R HN 0.248 nan 8.270 nan 0.000 0.433 168 Q N -0.363 119.423 119.800 -0.024 0.000 2.084 168 Q HA -0.175 4.184 4.340 0.031 0.000 0.202 168 Q C 2.105 178.139 176.000 0.058 0.000 0.978 168 Q CA 1.837 57.629 55.803 -0.018 0.000 0.844 168 Q CB -0.538 28.146 28.738 -0.090 0.000 0.898 168 Q HN 0.543 nan 8.270 nan 0.000 0.426 169 H N 0.470 119.504 119.070 -0.059 0.000 2.387 169 H HA -0.042 4.458 4.556 -0.092 0.000 0.299 169 H C 2.121 177.481 175.328 0.054 0.000 1.099 169 H CA 1.070 57.148 56.048 0.050 0.000 1.315 169 H CB -0.272 29.590 29.762 0.167 0.000 1.380 169 H HN 0.104 nan 8.280 nan 0.000 0.513 170 L N -0.988 120.307 121.223 0.121 0.000 2.017 170 L HA -0.110 4.249 4.340 0.031 0.000 0.208 170 L C 2.725 179.656 176.870 0.102 0.000 1.073 170 L CA 1.326 56.212 54.840 0.076 0.000 0.745 170 L CB -0.746 41.305 42.059 -0.013 0.000 0.894 170 L HN 0.395 nan 8.230 nan 0.000 0.432 171 G N -0.761 108.078 108.800 0.066 0.000 2.418 171 G HA2 -0.308 3.671 3.960 0.031 0.000 0.217 171 G HA3 -0.308 3.671 3.960 0.031 0.000 0.217 171 G C 1.461 176.430 174.900 0.116 0.000 1.158 171 G CA 0.515 45.663 45.100 0.081 0.000 0.771 171 G HN 0.253 nan 8.290 nan 0.000 0.545 172 F N -0.216 119.661 119.950 -0.121 0.000 2.149 172 F HA 0.160 4.663 4.527 -0.039 0.000 0.294 172 F C 2.213 177.928 175.800 -0.143 0.000 1.095 172 F CA 0.950 58.785 58.000 -0.274 0.000 1.276 172 F CB -0.098 38.514 39.000 -0.647 0.000 1.023 172 F HN 0.227 nan 8.300 nan 0.000 0.480 173 W N -2.095 119.260 121.300 0.093 0.000 2.704 173 W HA 0.011 4.843 4.660 0.288 0.000 0.266 173 W C 1.676 178.580 176.519 0.641 0.000 1.266 173 W CA 0.482 57.916 57.345 0.150 0.000 1.377 173 W CB -0.272 29.268 29.460 0.133 0.000 1.082 173 W HN 0.006 nan 8.180 nan 0.000 0.608 174 Y N -1.168 119.577 120.300 0.742 0.000 2.535 174 Y HA 0.044 4.647 4.550 0.087 0.000 0.266 174 Y C 2.383 178.458 175.900 0.292 0.000 1.088 174 Y CA 0.947 59.431 58.100 0.641 0.000 1.285 174 Y CB -0.010 38.727 38.460 0.462 0.000 1.166 174 Y HN -0.153 nan 8.280 nan 0.000 0.525 175 T N -4.153 110.584 114.554 0.305 0.000 2.975 175 T HA 0.152 4.521 4.350 0.031 0.000 0.261 175 T C 0.676 175.398 174.700 0.037 0.000 0.984 175 T CA -0.123 62.018 62.100 0.068 0.000 0.911 175 T CB 0.239 69.136 68.868 0.049 0.000 1.127 175 T HN 0.083 nan 8.240 nan 0.000 0.514 176 M N 1.957 121.632 119.600 0.124 0.000 2.537 176 M HA -0.120 4.378 4.480 0.031 0.000 0.205 176 M C -0.457 175.870 176.300 0.044 0.000 0.450 176 M CA 0.288 55.640 55.300 0.086 0.000 0.553 176 M CB -2.792 29.868 32.600 0.101 0.000 2.046 176 M HN 0.538 nan 8.290 nan 0.000 0.797 177 D N 1.728 122.156 120.400 0.046 0.000 2.434 177 D HA 0.218 4.877 4.640 0.031 0.000 0.252 177 D C -1.245 175.077 176.300 0.037 0.000 1.185 177 D CA -1.323 52.697 54.000 0.034 0.000 0.886 177 D CB 0.954 41.774 40.800 0.033 0.000 1.148 177 D HN 0.121 nan 8.370 nan 0.000 0.483 178 P HA -0.134 nan 4.420 nan 0.000 0.217 178 P C 0.821 178.137 177.300 0.026 0.000 1.148 178 P CA 1.472 64.588 63.100 0.027 0.000 0.828 178 P CB 0.115 31.825 31.700 0.018 0.000 0.783 179 A N -1.620 121.211 122.820 0.019 0.000 2.168 179 A HA -0.105 4.233 4.320 0.031 0.000 0.215 179 A C 1.927 179.513 177.584 0.003 0.000 1.152 179 A CA 0.993 53.034 52.037 0.007 0.000 0.716 179 A CB -1.419 17.581 19.000 -0.001 0.000 0.794 179 A HN 0.247 nan 8.150 nan 0.000 0.465 180 C N 0.817 120.134 119.300 0.029 0.000 2.697 180 C HA 0.158 4.637 4.460 0.031 0.000 0.267 180 C C 0.536 175.589 174.990 0.105 0.000 1.278 180 C CA -0.871 58.172 59.018 0.042 0.000 1.708 180 C CB -1.231 26.568 27.740 0.097 0.000 1.860 180 C HN 0.429 nan 8.230 nan 0.000 0.589 181 E N 1.643 121.901 120.200 0.097 0.000 2.452 181 E HA 0.010 4.379 4.350 0.031 0.000 0.261 181 E C 0.323 176.952 176.600 0.049 0.000 0.987 181 E CA 0.628 57.101 56.400 0.121 0.000 0.926 181 E CB 0.173 29.914 29.700 0.068 0.000 0.934 181 E HN 0.416 nan 8.360 nan 0.000 0.452 182 K N 0.687 121.130 120.400 0.072 0.000 3.291 182 K HA -0.229 4.110 4.320 0.031 0.000 0.290 182 K C 0.921 177.424 176.600 -0.161 0.000 1.235 182 K CA 0.312 56.588 56.287 -0.018 0.000 0.848 182 K CB -1.431 31.064 32.500 -0.008 0.000 1.295 182 K HN 0.330 nan 8.250 nan 0.000 0.497 183 L N -0.213 120.771 121.223 -0.398 0.000 2.127 183 L HA -0.126 4.233 4.340 0.031 0.000 0.211 183 L C 1.174 177.711 176.870 -0.555 0.000 1.089 183 L CA 1.883 56.356 54.840 -0.611 0.000 0.757 183 L CB -0.116 41.312 42.059 -1.052 0.000 0.899 183 L HN 0.360 nan 8.230 nan 0.000 0.434 184 Y N -0.288 119.744 120.300 -0.447 0.000 2.720 184 Y HA 0.495 5.022 4.550 -0.038 0.000 0.277 184 Y C 1.510 177.361 175.900 -0.082 0.000 1.144 184 Y CA -0.124 57.879 58.100 -0.161 0.000 1.221 184 Y CB -0.367 37.980 38.460 -0.187 0.000 1.163 184 Y HN 0.260 nan 8.280 nan 0.000 0.537 185 G N 0.936 109.747 108.800 0.018 0.000 2.614 185 G HA2 -0.381 3.598 3.960 0.031 0.000 0.303 185 G HA3 -0.381 3.598 3.960 0.031 0.000 0.303 185 G C 1.477 176.396 174.900 0.032 0.000 1.270 185 G CA 0.167 45.283 45.100 0.027 0.000 0.988 185 G HN 0.597 nan 8.290 nan 0.000 0.551 186 G N -0.019 108.800 108.800 0.031 0.000 2.679 186 G HA2 0.374 4.353 3.960 0.031 0.000 0.212 186 G HA3 0.374 4.353 3.960 0.031 0.000 0.212 186 G C 1.886 176.796 174.900 0.016 0.000 1.137 186 G CA 2.064 47.177 45.100 0.022 0.000 0.787 186 G HN 1.723 nan 8.290 nan 0.000 0.534 187 A N -0.376 122.459 122.820 0.025 0.000 1.969 187 A HA 0.347 4.686 4.320 0.031 0.000 0.218 187 A C 0.766 178.286 177.584 -0.106 0.000 1.169 187 A CA 0.919 52.962 52.037 0.010 0.000 0.635 187 A CB 0.142 19.159 19.000 0.028 0.000 0.810 187 A HN 0.281 nan 8.150 nan 0.000 0.445 188 V N 1.754 121.551 119.914 -0.194 0.000 2.482 188 V HA 0.336 4.474 4.120 0.031 0.000 0.295 188 V C -2.428 173.527 176.094 -0.232 0.000 1.026 188 V CA -1.658 60.329 62.300 -0.522 0.000 0.856 188 V CB 1.799 33.425 31.823 -0.328 0.000 1.001 188 V HN 0.265 nan 8.190 nan 0.000 0.424 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.035 63.100 -0.107 0.000 0.800 189 P CB 0.000 31.648 31.700 -0.087 0.000 0.726