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 1k56_1_A DATA FIRST_RESID 22 DATA SEQUENCE ITENTSWNKE FSAEAVNGVF VLcKSSSKSc ATNDLARASK EYLPASTFXI DATA SEQUENCE PNAIIGLETG VIKNEHQVFK WDGKPRAMKQ WERDLTLRGA IQVSAVPVFQ DATA SEQUENCE QIAREVGEVR MQKYLKKFSY GNQNISGGID KFWLEGQLRI SAVNQVEFLE DATA SEQUENCE SLYLNKLSAS KENQLIVKEA LVTEAAPEYL VHSKTGFSGV GTESNPGVAW DATA SEQUENCE WVGWVEKETE VYFFAFNMDI DNESKLPLRK SIPTKIMESE GII 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 22 I HA 0.000 nan 4.170 nan 0.000 0.288 22 I C 0.000 176.114 176.117 -0.005 0.000 1.063 22 I CA 0.000 61.305 61.300 0.009 0.000 1.566 22 I CB 0.000 38.012 38.000 0.019 0.000 1.214 23 T N 1.986 116.529 114.554 -0.019 0.000 2.906 23 T HA 0.020 4.369 4.350 -0.001 0.000 0.329 23 T C 0.036 174.691 174.700 -0.076 0.000 1.091 23 T CA 0.201 62.273 62.100 -0.047 0.000 1.127 23 T CB 1.081 69.913 68.868 -0.060 0.000 1.035 23 T HN 0.713 nan 8.240 nan 0.000 0.547 24 E N 1.501 121.645 120.200 -0.093 0.000 2.166 24 E HA 0.217 4.566 4.350 -0.001 0.000 0.275 24 E C -0.764 175.717 176.600 -0.198 0.000 0.941 24 E CA -0.845 55.485 56.400 -0.116 0.000 0.784 24 E CB 0.721 30.380 29.700 -0.067 0.000 1.115 24 E HN 0.665 nan 8.360 nan 0.000 0.399 25 N N 3.320 121.823 118.700 -0.327 0.000 2.621 25 N HA 0.028 4.768 4.740 -0.001 0.000 0.237 25 N C 0.567 175.918 175.510 -0.265 0.000 0.997 25 N CA -0.023 52.739 53.050 -0.480 0.000 0.918 25 N CB 1.287 39.053 38.487 -1.201 0.000 1.122 25 N HN 0.645 nan 8.380 nan 0.000 0.510 26 T N -0.495 113.980 114.554 -0.131 0.000 2.962 26 T HA -0.154 4.196 4.350 -0.001 0.000 0.270 26 T C 1.827 176.548 174.700 0.035 0.000 1.088 26 T CA 1.604 63.686 62.100 -0.030 0.000 1.127 26 T CB -0.183 68.671 68.868 -0.022 0.000 0.883 26 T HN 0.359 nan 8.240 nan 0.000 0.493 27 S N -0.173 115.530 115.700 0.006 0.000 2.419 27 S HA -0.091 4.378 4.470 -0.001 0.000 0.233 27 S C 1.617 176.397 174.600 0.300 0.000 1.016 27 S CA 0.444 58.709 58.200 0.109 0.000 0.974 27 S CB -0.963 62.286 63.200 0.082 0.000 0.786 27 S HN 0.675 nan 8.310 nan 0.000 0.492 28 W N 2.626 124.014 121.300 0.146 0.000 2.699 28 W HA 0.288 4.948 4.660 -0.000 0.000 0.249 28 W C 1.786 178.505 176.519 0.333 0.000 1.280 28 W CA -0.640 56.846 57.345 0.236 0.000 1.345 28 W CB -1.254 28.392 29.460 0.309 0.000 1.128 28 W HN 0.397 nan 8.180 nan 0.000 0.642 29 N N 0.564 119.513 118.700 0.415 0.000 2.381 29 N HA -0.118 4.621 4.740 -0.001 0.000 0.182 29 N C 1.508 177.240 175.510 0.371 0.000 1.025 29 N CA 0.935 54.188 53.050 0.338 0.000 0.888 29 N CB -0.196 38.363 38.487 0.119 0.000 0.965 29 N HN 0.249 nan 8.380 nan 0.000 0.438 30 K N 1.031 121.597 120.400 0.277 0.000 2.089 30 K HA -0.140 4.180 4.320 -0.001 0.000 0.210 30 K C 1.526 178.229 176.600 0.173 0.000 1.048 30 K CA 1.071 57.470 56.287 0.187 0.000 0.926 30 K CB 0.051 32.639 32.500 0.146 0.000 0.714 30 K HN 0.140 nan 8.250 nan 0.000 0.448 31 E N -0.115 120.197 120.200 0.186 0.000 2.265 31 E HA -0.136 4.214 4.350 -0.001 0.000 0.196 31 E C 1.666 178.213 176.600 -0.088 0.000 0.996 31 E CA 1.098 57.490 56.400 -0.013 0.000 0.832 31 E CB -0.046 29.555 29.700 -0.164 0.000 0.756 31 E HN 0.350 nan 8.360 nan 0.000 0.491 32 F N 0.338 120.323 119.950 0.059 0.000 2.698 32 F HA 0.009 4.535 4.527 -0.001 0.000 0.295 32 F C 2.504 178.330 175.800 0.043 0.000 1.124 32 F CA 0.567 58.606 58.000 0.064 0.000 1.426 32 F CB -0.241 38.817 39.000 0.096 0.000 1.120 32 F HN -0.050 nan 8.300 nan 0.000 0.583 33 S N 0.566 116.398 115.700 0.220 0.000 2.371 33 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 33 S C 2.322 176.970 174.600 0.080 0.000 1.029 33 S CA 0.863 59.144 58.200 0.135 0.000 0.978 33 S CB -0.751 62.515 63.200 0.109 0.000 0.833 33 S HN 0.196 nan 8.310 nan 0.000 0.466 34 A N 2.139 124.991 122.820 0.052 0.000 1.883 34 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 34 A C 2.114 179.706 177.584 0.014 0.000 1.186 34 A CA 1.551 53.599 52.037 0.019 0.000 0.624 34 A CB -0.578 18.418 19.000 -0.006 0.000 0.822 34 A HN 0.592 nan 8.150 nan 0.000 0.444 35 E N -0.947 119.260 120.200 0.012 0.000 2.476 35 E HA 0.316 4.666 4.350 -0.001 0.000 0.191 35 E C 0.749 177.371 176.600 0.036 0.000 1.064 35 E CA 0.568 56.972 56.400 0.007 0.000 0.866 35 E CB -0.218 29.470 29.700 -0.022 0.000 0.952 35 E HN 0.788 nan 8.360 nan 0.000 0.492 36 A N 0.585 123.441 122.820 0.060 0.000 2.783 36 A HA -0.188 4.131 4.320 -0.001 0.000 0.292 36 A C 0.476 178.114 177.584 0.090 0.000 1.495 36 A CA 0.555 52.633 52.037 0.069 0.000 0.787 36 A CB -2.289 16.738 19.000 0.044 0.000 1.017 36 A HN 0.093 nan 8.150 nan 0.000 0.516 37 V N 0.348 120.347 119.914 0.143 0.000 2.461 37 V HA 0.192 4.311 4.120 -0.001 0.000 0.275 37 V C 0.683 176.902 176.094 0.208 0.000 1.047 37 V CA 0.103 62.514 62.300 0.185 0.000 0.955 37 V CB 1.152 33.122 31.823 0.245 0.000 0.988 37 V HN 0.594 nan 8.190 nan 0.000 0.471 38 N N 3.487 122.255 118.700 0.115 0.000 2.439 38 N HA 0.658 5.398 4.740 -0.001 0.000 0.249 38 N C 0.195 175.715 175.510 0.015 0.000 1.003 38 N CA -0.022 53.057 53.050 0.048 0.000 0.942 38 N CB 1.377 39.875 38.487 0.018 0.000 1.115 38 N HN 0.943 nan 8.380 nan 0.000 0.505 39 G N 0.199 108.988 108.800 -0.018 0.000 2.606 39 G HA2 0.575 4.535 3.960 -0.001 0.000 0.300 39 G HA3 0.575 4.535 3.960 -0.001 0.000 0.300 39 G C -1.925 172.845 174.900 -0.215 0.000 1.360 39 G CA -0.371 44.665 45.100 -0.106 0.000 0.783 39 G HN 0.382 nan 8.290 nan 0.000 0.484 40 V N -0.331 119.438 119.914 -0.242 0.000 2.932 40 V HA 0.816 4.935 4.120 -0.001 0.000 0.307 40 V C -1.924 174.256 176.094 0.144 0.000 1.147 40 V CA -0.959 61.299 62.300 -0.069 0.000 0.951 40 V CB 1.874 33.668 31.823 -0.049 0.000 1.031 40 V HN 0.902 nan 8.190 nan 0.000 0.426 41 F N 5.568 125.698 119.950 0.301 0.000 2.507 41 F HA 0.810 5.337 4.527 -0.001 0.000 0.325 41 F C -0.922 175.118 175.800 0.401 0.000 1.116 41 F CA -0.615 57.652 58.000 0.446 0.000 0.930 41 F CB 2.051 41.381 39.000 0.551 0.000 1.146 41 F HN 0.377 nan 8.300 nan 0.000 0.447 42 V N 6.903 126.733 119.914 -0.139 0.000 2.487 42 V HA 0.494 4.614 4.120 -0.001 0.000 0.298 42 V C -1.143 174.700 176.094 -0.417 0.000 1.028 42 V CA -0.724 61.501 62.300 -0.125 0.000 0.860 42 V CB 1.592 33.446 31.823 0.052 0.000 0.991 42 V HN 0.608 nan 8.190 nan 0.000 0.427 43 L N 5.960 127.077 121.223 -0.178 0.000 2.409 43 L HA 0.777 5.117 4.340 -0.001 0.000 0.272 43 L C -0.873 176.107 176.870 0.183 0.000 0.980 43 L CA 0.145 54.954 54.840 -0.051 0.000 0.826 43 L CB 1.575 43.608 42.059 -0.044 0.000 1.268 43 L HN 0.766 nan 8.230 nan 0.000 0.407 44 c N 4.292 123.034 118.600 0.235 0.000 2.322 44 c HA 0.502 5.071 4.570 -0.001 0.000 0.324 44 c C -0.133 174.118 174.090 0.268 0.000 1.249 44 c CA -1.083 55.394 56.329 0.247 0.000 1.453 44 c CB 0.987 43.637 42.510 0.233 0.000 2.145 44 c HN 0.834 nan 8.230 nan 0.000 0.466 45 K N 2.463 122.987 120.400 0.207 0.000 2.258 45 K HA 0.429 4.749 4.320 -0.001 0.000 0.284 45 K C 0.750 177.326 176.600 -0.040 0.000 1.051 45 K CA 0.248 56.556 56.287 0.034 0.000 0.923 45 K CB 0.431 33.003 32.500 0.121 0.000 1.046 45 K HN 0.890 nan 8.250 nan 0.000 0.474 46 S N 0.922 116.520 115.700 -0.170 0.000 1.616 46 S HA -0.262 4.208 4.470 -0.001 0.000 0.237 46 S C -0.034 174.651 174.600 0.141 0.000 0.811 46 S CA 1.665 59.828 58.200 -0.063 0.000 1.381 46 S CB -1.598 61.570 63.200 -0.052 0.000 1.728 46 S HN 0.992 nan 8.310 nan 0.000 0.522 47 S N -0.112 115.673 115.700 0.142 0.000 2.643 47 S HA 0.653 5.123 4.470 -0.001 0.000 0.270 47 S C 0.395 174.997 174.600 0.003 0.000 1.166 47 S CA 0.332 58.560 58.200 0.046 0.000 0.815 47 S CB 1.414 64.605 63.200 -0.016 0.000 1.139 47 S HN 1.005 nan 8.310 nan 0.000 0.472 48 S N -0.002 115.620 115.700 -0.130 0.000 2.660 48 S HA 0.157 4.627 4.470 -0.001 0.000 0.223 48 S C 0.824 175.404 174.600 -0.034 0.000 0.963 48 S CA -0.031 58.117 58.200 -0.086 0.000 0.932 48 S CB -0.626 62.483 63.200 -0.150 0.000 0.775 48 S HN 0.670 nan 8.310 nan 0.000 0.531 49 K N 1.061 121.448 120.400 -0.023 0.000 2.404 49 K HA 0.225 4.545 4.320 -0.001 0.000 0.194 49 K C -0.323 176.284 176.600 0.011 0.000 1.023 49 K CA 0.093 56.374 56.287 -0.009 0.000 1.094 49 K CB 0.329 32.820 32.500 -0.014 0.000 0.841 49 K HN 0.213 nan 8.250 nan 0.000 0.523 50 S N 0.973 116.692 115.700 0.031 0.000 2.279 50 S HA 0.252 4.721 4.470 -0.001 0.000 0.176 50 S C -0.831 173.817 174.600 0.080 0.000 1.554 50 S CA -0.731 57.498 58.200 0.050 0.000 1.242 50 S CB 0.627 63.858 63.200 0.052 0.000 1.163 50 S HN 0.131 nan 8.310 nan 0.000 0.449 51 c N 1.909 120.551 118.600 0.069 0.000 2.667 51 c HA 1.015 5.585 4.570 -0.001 0.000 0.323 51 c C 0.401 174.539 174.090 0.080 0.000 1.214 51 c CA -0.604 55.782 56.329 0.094 0.000 1.721 51 c CB 1.194 43.751 42.510 0.077 0.000 2.275 51 c HN 0.831 nan 8.230 nan 0.000 0.491 52 A N 0.879 123.772 122.820 0.123 0.000 2.475 52 A HA 0.929 5.248 4.320 -0.001 0.000 0.301 52 A C -0.666 177.033 177.584 0.191 0.000 1.059 52 A CA -0.286 51.782 52.037 0.053 0.000 0.710 52 A CB 1.874 20.838 19.000 -0.059 0.000 1.288 52 A HN 0.912 nan 8.150 nan 0.000 0.408 53 T N -0.410 114.201 114.554 0.095 0.000 2.843 53 T HA 0.373 4.722 4.350 -0.001 0.000 0.302 53 T C 0.346 175.167 174.700 0.202 0.000 1.232 53 T CA -0.009 62.261 62.100 0.282 0.000 1.009 53 T CB 1.124 70.092 68.868 0.166 0.000 1.254 53 T HN 0.845 nan 8.240 nan 0.000 0.504 54 N N 1.513 120.434 118.700 0.368 0.000 2.446 54 N HA 0.051 4.791 4.740 -0.001 0.000 0.179 54 N C -0.278 175.239 175.510 0.013 0.000 1.054 54 N CA 0.352 53.520 53.050 0.197 0.000 0.905 54 N CB 0.302 38.918 38.487 0.215 0.000 0.973 54 N HN 0.599 nan 8.380 nan 0.000 0.448 55 D N 0.126 120.534 120.400 0.013 0.000 2.319 55 D HA 0.208 4.848 4.640 -0.001 0.000 0.237 55 D C 0.727 177.030 176.300 0.005 0.000 1.353 55 D CA -0.437 53.547 54.000 -0.027 0.000 0.992 55 D CB 0.891 41.641 40.800 -0.083 0.000 1.368 55 D HN -0.109 nan 8.370 nan 0.000 0.564 56 L N 2.189 123.413 121.223 0.002 0.000 2.079 56 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 56 L C 2.437 179.314 176.870 0.012 0.000 1.081 56 L CA 1.663 56.509 54.840 0.009 0.000 0.752 56 L CB -0.165 41.893 42.059 -0.002 0.000 0.896 56 L HN 0.480 nan 8.230 nan 0.000 0.433 57 A N -0.053 122.769 122.820 0.004 0.000 1.845 57 A HA -0.266 4.054 4.320 -0.001 0.000 0.215 57 A C 2.394 179.990 177.584 0.019 0.000 1.195 57 A CA 1.862 53.902 52.037 0.006 0.000 0.616 57 A CB -0.619 18.381 19.000 -0.001 0.000 0.832 57 A HN 0.320 nan 8.150 nan 0.000 0.443 58 R N -0.512 120.001 120.500 0.022 0.000 2.152 58 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 58 R C 2.240 178.587 176.300 0.079 0.000 1.117 58 R CA 1.125 57.257 56.100 0.054 0.000 0.981 58 R CB -0.397 29.922 30.300 0.032 0.000 0.870 58 R HN 0.484 nan 8.270 nan 0.000 0.451 59 A N -0.185 122.673 122.820 0.062 0.000 1.958 59 A HA -0.171 4.149 4.320 -0.001 0.000 0.221 59 A C 1.898 179.538 177.584 0.094 0.000 1.178 59 A CA 2.155 54.242 52.037 0.084 0.000 0.642 59 A CB -0.271 18.772 19.000 0.072 0.000 0.816 59 A HN 0.361 nan 8.150 nan 0.000 0.453 60 S N -0.851 114.889 115.700 0.066 0.000 2.554 60 S HA 0.165 4.634 4.470 -0.001 0.000 0.226 60 S C 0.385 175.006 174.600 0.035 0.000 0.980 60 S CA -0.329 57.903 58.200 0.054 0.000 0.939 60 S CB 0.175 63.392 63.200 0.030 0.000 0.832 60 S HN 0.500 nan 8.310 nan 0.000 0.486 61 K N 2.412 122.833 120.400 0.036 0.000 2.298 61 K HA 0.199 4.519 4.320 -0.001 0.000 0.280 61 K C -0.196 176.332 176.600 -0.120 0.000 1.032 61 K CA 0.196 56.441 56.287 -0.070 0.000 0.958 61 K CB 0.643 33.088 32.500 -0.092 0.000 0.978 61 K HN 0.335 nan 8.250 nan 0.000 0.472 62 E N 2.455 122.515 120.200 -0.234 0.000 2.197 62 E HA 0.241 4.591 4.350 -0.001 0.000 0.281 62 E C -1.062 175.355 176.600 -0.306 0.000 0.995 62 E CA -0.468 55.866 56.400 -0.111 0.000 0.808 62 E CB 0.956 30.640 29.700 -0.027 0.000 1.093 62 E HN 0.346 nan 8.360 nan 0.000 0.394 63 Y N 0.529 120.969 120.300 0.234 0.000 2.576 63 Y HA 0.290 4.840 4.550 -0.001 0.000 0.346 63 Y C 0.123 176.249 175.900 0.376 0.000 1.018 63 Y CA -1.148 57.103 58.100 0.253 0.000 1.050 63 Y CB 1.132 39.694 38.460 0.169 0.000 1.280 63 Y HN 0.342 nan 8.280 nan 0.000 0.474 64 L N 4.433 125.947 121.223 0.485 0.000 2.601 64 L HA -0.043 4.297 4.340 -0.001 0.000 0.277 64 L C -1.437 175.783 176.870 0.583 0.000 1.219 64 L CA -0.773 54.316 54.840 0.415 0.000 0.915 64 L CB 0.528 42.769 42.059 0.304 0.000 1.160 64 L HN 0.523 nan 8.230 nan 0.000 0.494 65 P HA -0.075 nan 4.420 nan 0.000 0.225 65 P C 0.817 178.234 177.300 0.196 0.000 1.156 65 P CA 1.081 64.278 63.100 0.161 0.000 0.787 65 P CB 0.182 32.007 31.700 0.209 0.000 0.802 66 A N 0.129 123.156 122.820 0.346 0.000 5.578 66 A HA -0.314 4.006 4.320 -0.001 0.000 0.312 66 A C 1.929 179.732 177.584 0.366 0.000 1.861 66 A CA 2.037 54.285 52.037 0.352 0.000 0.719 66 A CB -2.332 16.877 19.000 0.349 0.000 1.323 66 A HN 0.191 nan 8.150 nan 0.000 0.387 67 S N 0.309 116.175 115.700 0.276 0.000 2.547 67 S HA -0.020 4.450 4.470 -0.001 0.000 0.235 67 S C 1.843 176.448 174.600 0.009 0.000 0.980 67 S CA 1.914 60.204 58.200 0.150 0.000 0.941 67 S CB -0.788 62.496 63.200 0.140 0.000 0.763 67 S HN 1.523 nan 8.310 nan 0.000 0.532 68 T N -0.599 113.954 114.554 -0.001 0.000 3.007 68 T HA 0.026 4.376 4.350 -0.001 0.000 0.270 68 T C 0.652 175.280 174.700 -0.121 0.000 1.107 68 T CA 0.162 62.201 62.100 -0.103 0.000 1.118 68 T CB -0.516 68.177 68.868 -0.292 0.000 0.889 68 T HN 0.227 nan 8.240 nan 0.000 0.506 72 P HA -0.139 nan 4.420 nan 0.000 0.217 72 P C 1.002 178.049 177.300 -0.423 0.000 1.150 72 P CA 1.853 64.746 63.100 -0.345 0.000 0.832 72 P CB -0.265 30.939 31.700 -0.826 0.000 0.787 73 N N -0.098 118.128 118.700 -0.789 0.000 2.104 73 N HA -0.150 4.590 4.740 -0.001 0.000 0.190 73 N C 1.896 177.350 175.510 -0.092 0.000 1.024 73 N CA 1.132 53.919 53.050 -0.440 0.000 0.853 73 N CB -0.238 37.967 38.487 -0.470 0.000 1.008 73 N HN -0.012 nan 8.380 nan 0.000 0.424 74 A N 1.056 123.878 122.820 0.004 0.000 1.902 74 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 74 A C 2.083 179.673 177.584 0.011 0.000 1.181 74 A CA 0.998 53.103 52.037 0.114 0.000 0.623 74 A CB -0.596 18.490 19.000 0.143 0.000 0.818 74 A HN 0.322 nan 8.150 nan 0.000 0.443 75 I N -0.429 120.133 120.570 -0.014 0.000 2.252 75 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 75 I C 2.251 178.337 176.117 -0.051 0.000 1.102 75 I CA 1.277 62.579 61.300 0.003 0.000 1.385 75 I CB -0.330 37.696 38.000 0.043 0.000 1.064 75 I HN 0.288 nan 8.210 nan 0.000 0.414 76 I N 0.747 121.250 120.570 -0.111 0.000 2.226 76 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 76 I C 2.674 178.646 176.117 -0.242 0.000 1.100 76 I CA 1.533 62.621 61.300 -0.353 0.000 1.374 76 I CB -0.855 36.936 38.000 -0.348 0.000 1.057 76 I HN 0.255 nan 8.210 nan 0.000 0.413 77 G N 0.953 109.683 108.800 -0.116 0.000 2.422 77 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 77 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 77 G C 1.723 176.591 174.900 -0.053 0.000 1.146 77 G CA 0.543 45.602 45.100 -0.068 0.000 0.769 77 G HN 0.260 nan 8.290 nan 0.000 0.547 78 L N -0.194 121.000 121.223 -0.050 0.000 2.072 78 L HA 0.022 4.362 4.340 -0.001 0.000 0.205 78 L C 2.934 179.776 176.870 -0.046 0.000 1.079 78 L CA 0.813 55.633 54.840 -0.034 0.000 0.752 78 L CB -0.235 41.812 42.059 -0.020 0.000 0.906 78 L HN 0.089 nan 8.230 nan 0.000 0.436 79 E N -0.140 120.008 120.200 -0.087 0.000 2.110 79 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 79 E C 2.132 178.708 176.600 -0.039 0.000 0.988 79 E CA 1.882 58.240 56.400 -0.069 0.000 0.804 79 E CB -0.220 29.373 29.700 -0.178 0.000 0.745 79 E HN 0.541 nan 8.360 nan 0.000 0.458 80 T N -3.447 111.058 114.554 -0.080 0.000 3.100 80 T HA 0.237 4.587 4.350 -0.001 0.000 0.253 80 T C 1.483 176.183 174.700 0.000 0.000 1.118 80 T CA 0.806 62.898 62.100 -0.013 0.000 1.058 80 T CB 0.324 69.179 68.868 -0.022 0.000 0.953 80 T HN 0.224 nan 8.240 nan 0.000 0.515 81 G N 0.502 109.295 108.800 -0.011 0.000 2.179 81 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.260 81 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.260 81 G C 0.918 175.814 174.900 -0.007 0.000 0.977 81 G CA 0.243 45.339 45.100 -0.006 0.000 0.641 81 G HN 0.499 nan 8.290 nan 0.000 0.533 82 V N 0.441 120.351 119.914 -0.006 0.000 2.332 82 V HA 0.004 4.123 4.120 -0.001 0.000 0.248 82 V C 1.709 177.807 176.094 0.006 0.000 1.055 82 V CA 2.052 64.354 62.300 0.003 0.000 1.038 82 V CB -0.204 31.623 31.823 0.006 0.000 0.651 82 V HN 0.517 nan 8.190 nan 0.000 0.450 83 I N 0.333 120.907 120.570 0.007 0.000 2.315 83 I HA 0.171 4.341 4.170 -0.001 0.000 0.291 83 I C 1.248 177.353 176.117 -0.019 0.000 1.006 83 I CA 0.017 61.326 61.300 0.016 0.000 1.265 83 I CB 1.333 39.374 38.000 0.068 0.000 1.387 83 I HN 0.031 nan 8.210 nan 0.000 0.475 84 K N 5.273 125.643 120.400 -0.051 0.000 2.025 84 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 84 K C 0.340 176.917 176.600 -0.038 0.000 1.049 84 K CA 1.550 57.811 56.287 -0.045 0.000 0.933 84 K CB 0.227 32.693 32.500 -0.057 0.000 0.714 84 K HN 0.893 nan 8.250 nan 0.000 0.438 85 N N -2.369 116.302 118.700 -0.048 0.000 3.387 85 N HA -0.124 4.615 4.740 -0.001 0.000 0.294 85 N C -0.032 175.426 175.510 -0.087 0.000 1.519 85 N CA -0.353 52.661 53.050 -0.061 0.000 0.875 85 N CB 0.281 38.732 38.487 -0.059 0.000 1.657 85 N HN 0.044 nan 8.380 nan 0.000 0.527 86 E N -1.239 118.852 120.200 -0.181 0.000 2.333 86 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 86 E C -0.178 176.286 176.600 -0.228 0.000 1.007 86 E CA 1.124 57.380 56.400 -0.240 0.000 0.845 86 E CB -0.388 29.096 29.700 -0.360 0.000 0.766 86 E HN 0.557 nan 8.360 nan 0.000 0.507 87 H N 0.420 119.490 119.070 -0.001 0.000 2.549 87 H HA 0.190 4.746 4.556 -0.001 0.000 0.279 87 H C 0.046 175.343 175.328 -0.053 0.000 1.018 87 H CA -0.204 55.837 56.048 -0.011 0.000 1.175 87 H CB 0.060 29.815 29.762 -0.011 0.000 1.485 87 H HN 0.292 nan 8.280 nan 0.000 0.543 88 Q N 1.381 121.169 119.800 -0.020 0.000 2.300 88 Q HA 0.155 4.495 4.340 -0.001 0.000 0.280 88 Q C -0.647 175.192 176.000 -0.269 0.000 1.033 88 Q CA -0.001 55.680 55.803 -0.203 0.000 0.903 88 Q CB 0.689 29.211 28.738 -0.360 0.000 1.195 88 Q HN 0.003 nan 8.270 nan 0.000 0.386 89 V N 5.702 125.440 119.914 -0.293 0.000 2.398 89 V HA 0.281 4.400 4.120 -0.001 0.000 0.286 89 V C -0.723 175.153 176.094 -0.364 0.000 1.026 89 V CA -0.480 61.709 62.300 -0.184 0.000 0.868 89 V CB 0.889 32.681 31.823 -0.053 0.000 0.982 89 V HN 0.633 nan 8.190 nan 0.000 0.443 90 F N 4.080 124.040 119.950 0.016 0.000 2.368 90 F HA 0.425 4.951 4.527 -0.002 0.000 0.362 90 F C 0.812 176.652 175.800 0.067 0.000 1.137 90 F CA -0.575 57.433 58.000 0.014 0.000 1.161 90 F CB 0.453 39.437 39.000 -0.027 0.000 1.265 90 F HN 0.323 nan 8.300 nan 0.000 0.530 91 K N 2.505 123.001 120.400 0.161 0.000 2.298 91 K HA 0.071 4.390 4.320 -0.001 0.000 0.280 91 K C -0.568 176.191 176.600 0.266 0.000 1.032 91 K CA -0.590 55.802 56.287 0.175 0.000 0.958 91 K CB 0.843 33.398 32.500 0.091 0.000 0.978 91 K HN 0.537 nan 8.250 nan 0.000 0.472 92 W N 4.447 125.797 121.300 0.083 0.000 2.287 92 W HA 0.047 4.710 4.660 0.005 0.000 0.313 92 W C 0.266 176.824 176.519 0.065 0.000 1.267 92 W CA -0.819 56.577 57.345 0.085 0.000 1.201 92 W CB 0.504 30.018 29.460 0.090 0.000 1.196 92 W HN 0.696 nan 8.180 nan 0.000 0.536 93 D N 2.393 122.641 120.400 -0.254 0.000 2.340 93 D HA 0.139 4.779 4.640 -0.001 0.000 0.220 93 D C 1.626 177.484 176.300 -0.735 0.000 1.039 93 D CA 0.496 54.278 54.000 -0.364 0.000 0.866 93 D CB -0.227 40.484 40.800 -0.149 0.000 0.913 93 D HN 0.736 nan 8.370 nan 0.000 0.523 94 G N -0.099 107.641 108.800 -1.766 0.000 2.179 94 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.260 94 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.260 94 G C 0.140 174.489 174.900 -0.919 0.000 0.977 94 G CA 0.096 44.107 45.100 -1.814 0.000 0.641 94 G HN 0.334 nan 8.290 nan 0.000 0.533 95 K N 0.800 120.906 120.400 -0.490 0.000 2.118 95 K HA 0.516 4.835 4.320 -0.001 0.000 0.267 95 K C -2.479 174.332 176.600 0.352 0.000 0.991 95 K CA -2.314 53.973 56.287 -0.000 0.000 0.916 95 K CB 0.791 33.301 32.500 0.016 0.000 1.041 95 K HN 0.024 nan 8.250 nan 0.000 0.455 96 P HA 0.096 nan 4.420 nan 0.000 0.265 96 P C -0.382 177.094 177.300 0.293 0.000 1.193 96 P CA 0.298 63.576 63.100 0.296 0.000 0.765 96 P CB 0.539 32.339 31.700 0.167 0.000 0.823 97 R N 1.691 122.349 120.500 0.262 0.000 2.892 97 R HA 0.610 4.950 4.340 -0.001 0.000 0.265 97 R C 1.110 177.470 176.300 0.099 0.000 1.025 97 R CA -0.837 55.410 56.100 0.245 0.000 0.982 97 R CB 1.413 31.900 30.300 0.312 0.000 1.185 97 R HN 0.357 nan 8.270 nan 0.000 0.484 98 A N 1.580 124.458 122.820 0.098 0.000 2.015 98 A HA 0.024 4.343 4.320 -0.001 0.000 0.219 98 A C 0.627 177.986 177.584 -0.376 0.000 1.163 98 A CA 1.192 53.176 52.037 -0.088 0.000 0.646 98 A CB -0.008 18.996 19.000 0.007 0.000 0.806 98 A HN 0.503 nan 8.150 nan 0.000 0.448 99 M N -1.703 117.457 119.600 -0.733 0.000 2.393 99 M HA 0.284 4.764 4.480 -0.001 0.000 0.316 99 M C 0.549 176.533 176.300 -0.527 0.000 1.087 99 M CA -0.595 54.202 55.300 -0.838 0.000 0.937 99 M CB 2.295 33.960 32.600 -1.559 0.000 1.668 99 M HN 0.064 nan 8.290 nan 0.000 0.438 100 K N 1.299 121.494 120.400 -0.342 0.000 2.147 100 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 100 K C 1.514 177.972 176.600 -0.237 0.000 1.049 100 K CA 1.917 58.062 56.287 -0.237 0.000 0.936 100 K CB 0.177 32.580 32.500 -0.161 0.000 0.722 100 K HN 0.612 nan 8.250 nan 0.000 0.446 101 Q N -1.144 118.502 119.800 -0.257 0.000 2.364 101 Q HA -0.129 4.210 4.340 -0.001 0.000 0.207 101 Q C 0.635 176.669 176.000 0.055 0.000 0.970 101 Q CA 0.890 56.627 55.803 -0.110 0.000 0.888 101 Q CB 0.057 28.758 28.738 -0.061 0.000 0.951 101 Q HN 0.478 nan 8.270 nan 0.000 0.469 102 W N 0.514 121.721 121.300 -0.156 0.000 3.278 102 W HA 0.153 4.812 4.660 -0.002 0.000 0.308 102 W C 0.216 176.488 176.519 -0.413 0.000 1.253 102 W CA -0.347 56.890 57.345 -0.179 0.000 1.759 102 W CB 0.111 29.512 29.460 -0.099 0.000 1.093 102 W HN 0.044 nan 8.180 nan 0.000 0.648 103 E N 2.024 121.956 120.200 -0.447 0.000 2.110 103 E HA 0.195 4.545 4.350 -0.001 0.000 0.300 103 E C 0.340 176.217 176.600 -1.204 0.000 1.278 103 E CA 0.038 55.622 56.400 -1.360 0.000 1.365 103 E CB -0.270 28.715 29.700 -1.192 0.000 1.283 103 E HN 0.198 nan 8.360 nan 0.000 0.490 104 R N -0.708 119.421 120.500 -0.618 0.000 2.765 104 R HA 0.260 4.599 4.340 -0.001 0.000 0.277 104 R C -1.587 174.779 176.300 0.110 0.000 1.028 104 R CA -1.088 54.958 56.100 -0.091 0.000 0.860 104 R CB 0.427 30.694 30.300 -0.056 0.000 1.270 104 R HN -0.171 nan 8.270 nan 0.000 0.484 105 D N 1.151 121.671 120.400 0.200 0.000 2.455 105 D HA 0.297 4.936 4.640 -0.001 0.000 0.241 105 D C -0.392 175.999 176.300 0.152 0.000 1.138 105 D CA 0.475 54.592 54.000 0.194 0.000 0.877 105 D CB 0.646 41.541 40.800 0.159 0.000 1.187 105 D HN 0.319 nan 8.370 nan 0.000 0.451 106 L N 1.213 122.549 121.223 0.188 0.000 2.401 106 L HA 0.368 4.707 4.340 -0.001 0.000 0.266 106 L C 0.797 177.824 176.870 0.261 0.000 0.991 106 L CA -0.902 54.047 54.840 0.182 0.000 0.818 106 L CB 2.182 44.328 42.059 0.145 0.000 1.321 106 L HN 0.395 nan 8.230 nan 0.000 0.413 107 T N -1.399 113.280 114.554 0.209 0.000 2.732 107 T HA 0.168 4.518 4.350 -0.001 0.000 0.287 107 T C 0.942 175.832 174.700 0.317 0.000 0.993 107 T CA -0.507 61.740 62.100 0.245 0.000 0.966 107 T CB 0.852 69.822 68.868 0.169 0.000 1.047 107 T HN 0.466 nan 8.240 nan 0.000 0.527 108 L N 0.313 121.740 121.223 0.340 0.000 2.012 108 L HA 0.043 4.383 4.340 -0.001 0.000 0.210 108 L C 2.925 179.890 176.870 0.158 0.000 1.073 108 L CA 1.914 56.921 54.840 0.279 0.000 0.748 108 L CB -0.994 41.214 42.059 0.248 0.000 0.891 108 L HN 0.849 nan 8.230 nan 0.000 0.431 109 R N -0.820 119.761 120.500 0.134 0.000 2.081 109 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 109 R C 2.193 178.547 176.300 0.090 0.000 1.131 109 R CA 1.423 57.582 56.100 0.097 0.000 0.960 109 R CB -0.805 29.543 30.300 0.080 0.000 0.856 109 R HN 0.532 nan 8.270 nan 0.000 0.436 110 G N -0.136 108.726 108.800 0.102 0.000 2.418 110 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 110 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 110 G C 1.510 176.459 174.900 0.081 0.000 1.158 110 G CA 0.735 45.889 45.100 0.091 0.000 0.771 110 G HN 0.484 nan 8.290 nan 0.000 0.545 111 A N 0.607 123.470 122.820 0.073 0.000 1.933 111 A HA 0.076 4.396 4.320 -0.001 0.000 0.218 111 A C 2.402 180.042 177.584 0.093 0.000 1.175 111 A CA 1.235 53.294 52.037 0.037 0.000 0.628 111 A CB -0.312 18.626 19.000 -0.102 0.000 0.814 111 A HN 0.385 nan 8.150 nan 0.000 0.444 112 I N -0.489 120.150 120.570 0.116 0.000 2.163 112 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 112 I C 2.729 178.846 176.117 0.000 0.000 1.081 112 I CA 1.268 62.567 61.300 -0.002 0.000 1.353 112 I CB -0.416 37.588 38.000 0.007 0.000 1.054 112 I HN 0.367 nan 8.210 nan 0.000 0.407 113 Q N 0.322 120.147 119.800 0.041 0.000 2.135 113 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 113 Q C 2.219 178.270 176.000 0.085 0.000 0.981 113 Q CA 1.980 57.818 55.803 0.058 0.000 0.856 113 Q CB -0.420 28.351 28.738 0.056 0.000 0.902 113 Q HN 0.615 nan 8.270 nan 0.000 0.425 114 V N -3.079 116.898 119.914 0.105 0.000 3.649 114 V HA 0.198 4.317 4.120 -0.001 0.000 0.275 114 V C 0.753 177.000 176.094 0.256 0.000 1.281 114 V CA 0.436 62.850 62.300 0.190 0.000 1.143 114 V CB 0.213 32.182 31.823 0.243 0.000 0.892 114 V HN 0.216 nan 8.190 nan 0.000 0.441 115 S N 0.662 116.416 115.700 0.090 0.000 3.711 115 S HA -0.199 4.271 4.470 -0.001 0.000 0.374 115 S C 0.667 175.105 174.600 -0.270 0.000 0.969 115 S CA 0.471 58.676 58.200 0.009 0.000 1.198 115 S CB -1.543 61.758 63.200 0.168 0.000 0.903 115 S HN 1.990 nan 8.310 nan 0.000 0.493 116 A N 1.537 124.043 122.820 -0.522 0.000 2.899 116 A HA 0.465 4.785 4.320 -0.001 0.000 0.287 116 A C 1.457 178.546 177.584 -0.825 0.000 1.715 116 A CA 0.196 51.490 52.037 -1.238 0.000 1.393 116 A CB -0.089 18.515 19.000 -0.662 0.000 1.070 116 A HN 0.737 nan 8.150 nan 0.000 0.587 117 V N 3.618 122.881 119.914 -1.085 0.000 2.278 117 V HA -0.217 3.903 4.120 -0.001 0.000 0.251 117 V C -0.082 175.911 176.094 -0.168 0.000 1.062 117 V CA 2.726 64.792 62.300 -0.391 0.000 1.038 117 V CB -1.365 30.313 31.823 -0.243 0.000 0.646 117 V HN 0.678 nan 8.190 nan 0.000 0.447 118 P HA -0.076 nan 4.420 nan 0.000 0.220 118 P C 1.893 179.177 177.300 -0.026 0.000 1.148 118 P CA 1.141 64.225 63.100 -0.026 0.000 0.803 118 P CB -0.126 31.608 31.700 0.056 0.000 0.782 119 V N -1.003 118.838 119.914 -0.123 0.000 2.287 119 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 119 V C 2.302 178.217 176.094 -0.298 0.000 1.053 119 V CA 1.859 64.011 62.300 -0.246 0.000 1.027 119 V CB -1.416 30.126 31.823 -0.469 0.000 0.646 119 V HN -0.037 nan 8.190 nan 0.000 0.447 120 F N -0.198 119.655 119.950 -0.161 0.000 2.456 120 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 120 F C 2.532 178.396 175.800 0.106 0.000 1.104 120 F CA 0.977 58.924 58.000 -0.089 0.000 1.435 120 F CB -0.308 38.610 39.000 -0.137 0.000 1.078 120 F HN 0.127 nan 8.300 nan 0.000 0.546 121 Q N -0.281 119.713 119.800 0.324 0.000 2.050 121 Q HA -0.287 4.053 4.340 -0.001 0.000 0.202 121 Q C 2.146 178.261 176.000 0.192 0.000 0.980 121 Q CA 1.788 57.779 55.803 0.313 0.000 0.840 121 Q CB -0.275 28.556 28.738 0.155 0.000 0.898 121 Q HN 0.300 nan 8.270 nan 0.000 0.424 122 Q N 0.899 120.760 119.800 0.101 0.000 2.119 122 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 122 Q C 1.728 177.766 176.000 0.062 0.000 0.972 122 Q CA 1.277 57.126 55.803 0.076 0.000 0.847 122 Q CB -0.153 28.622 28.738 0.061 0.000 0.903 122 Q HN 0.401 nan 8.270 nan 0.000 0.433 123 I N 0.236 120.808 120.570 0.004 0.000 2.163 123 I HA -0.327 3.843 4.170 -0.001 0.000 0.243 123 I C 2.228 178.386 176.117 0.068 0.000 1.085 123 I CA 1.175 62.467 61.300 -0.014 0.000 1.347 123 I CB -0.576 37.319 38.000 -0.175 0.000 1.044 123 I HN 0.323 nan 8.210 nan 0.000 0.408 124 A N 0.759 123.665 122.820 0.144 0.000 1.908 124 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 124 A C 2.372 180.083 177.584 0.213 0.000 1.181 124 A CA 1.716 53.895 52.037 0.237 0.000 0.627 124 A CB -0.636 18.617 19.000 0.420 0.000 0.818 124 A HN 0.336 nan 8.150 nan 0.000 0.445 125 R N -0.412 120.194 120.500 0.178 0.000 2.091 125 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 125 R C 2.135 178.496 176.300 0.101 0.000 1.136 125 R CA 1.706 57.886 56.100 0.134 0.000 0.959 125 R CB -0.309 30.056 30.300 0.108 0.000 0.856 125 R HN 0.699 nan 8.270 nan 0.000 0.437 126 E N -0.031 120.220 120.200 0.085 0.000 2.107 126 E HA -0.115 4.235 4.350 -0.001 0.000 0.191 126 E C 2.064 178.701 176.600 0.061 0.000 0.982 126 E CA 1.025 57.463 56.400 0.062 0.000 0.809 126 E CB 0.083 29.812 29.700 0.049 0.000 0.756 126 E HN 0.085 nan 8.360 nan 0.000 0.459 127 V N 0.568 120.524 119.914 0.070 0.000 2.255 127 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 127 V C 1.184 177.327 176.094 0.083 0.000 1.051 127 V CA 1.522 63.863 62.300 0.069 0.000 1.018 127 V CB -1.091 30.776 31.823 0.074 0.000 0.641 127 V HN 0.542 nan 8.190 nan 0.000 0.445 128 G N -0.822 108.040 108.800 0.103 0.000 2.690 128 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 128 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 128 G C 0.292 175.238 174.900 0.078 0.000 1.277 128 G CA 0.192 45.345 45.100 0.088 0.000 0.799 128 G HN 0.348 nan 8.290 nan 0.000 0.613 129 E N -0.455 119.777 120.200 0.054 0.000 2.085 129 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 129 E C 2.597 179.194 176.600 -0.005 0.000 0.994 129 E CA 2.127 58.533 56.400 0.010 0.000 0.801 129 E CB -0.109 29.588 29.700 -0.006 0.000 0.743 129 E HN 0.527 nan 8.360 nan 0.000 0.453 130 V N 0.980 120.898 119.914 0.007 0.000 2.295 130 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 130 V C 2.472 178.568 176.094 0.004 0.000 1.049 130 V CA 2.100 64.397 62.300 -0.004 0.000 1.024 130 V CB -0.538 31.284 31.823 -0.002 0.000 0.648 130 V HN 0.257 nan 8.190 nan 0.000 0.447 131 R N -0.930 119.599 120.500 0.048 0.000 2.075 131 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 131 R C 2.279 178.680 176.300 0.169 0.000 1.126 131 R CA 1.690 57.861 56.100 0.119 0.000 0.963 131 R CB -0.423 29.980 30.300 0.172 0.000 0.858 131 R HN 0.381 nan 8.270 nan 0.000 0.435 132 M N 1.031 120.696 119.600 0.108 0.000 2.080 132 M HA -0.210 4.270 4.480 -0.001 0.000 0.260 132 M C 2.177 178.483 176.300 0.010 0.000 1.068 132 M CA 1.773 57.127 55.300 0.090 0.000 1.109 132 M CB -0.201 32.443 32.600 0.073 0.000 1.342 132 M HN -0.080 nan 8.290 nan 0.000 0.405 133 Q N 0.144 119.916 119.800 -0.046 0.000 2.084 133 Q HA -0.221 4.119 4.340 -0.001 0.000 0.202 133 Q C 2.070 178.017 176.000 -0.088 0.000 0.978 133 Q CA 2.295 58.050 55.803 -0.079 0.000 0.844 133 Q CB -0.316 28.374 28.738 -0.081 0.000 0.898 133 Q HN 0.605 nan 8.270 nan 0.000 0.426 134 K N -1.226 119.106 120.400 -0.114 0.000 2.032 134 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 134 K C 1.862 178.256 176.600 -0.342 0.000 1.048 134 K CA 1.625 57.775 56.287 -0.228 0.000 0.927 134 K CB -0.288 32.029 32.500 -0.305 0.000 0.712 134 K HN 0.307 nan 8.250 nan 0.000 0.441 135 Y N 0.908 121.042 120.300 -0.277 0.000 2.293 135 Y HA -0.111 4.438 4.550 -0.001 0.000 0.291 135 Y C 2.028 177.521 175.900 -0.679 0.000 1.137 135 Y CA 0.908 58.658 58.100 -0.583 0.000 1.202 135 Y CB 0.055 38.134 38.460 -0.636 0.000 0.990 135 Y HN 0.027 nan 8.280 nan 0.000 0.537 136 L N 0.158 121.270 121.223 -0.185 0.000 2.141 136 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 136 L C 2.486 179.381 176.870 0.042 0.000 1.094 136 L CA 1.428 56.253 54.840 -0.025 0.000 0.763 136 L CB -0.488 41.614 42.059 0.071 0.000 0.908 136 L HN 0.215 nan 8.230 nan 0.000 0.437 137 K N 1.062 121.443 120.400 -0.033 0.000 2.026 137 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 137 K C 2.088 178.701 176.600 0.023 0.000 1.048 137 K CA 1.374 57.658 56.287 -0.005 0.000 0.929 137 K CB 0.049 32.519 32.500 -0.050 0.000 0.713 137 K HN 0.173 nan 8.250 nan 0.000 0.439 138 K N -0.069 120.302 120.400 -0.048 0.000 2.063 138 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 138 K C 1.914 178.695 176.600 0.302 0.000 1.048 138 K CA 1.799 58.115 56.287 0.048 0.000 0.928 138 K CB -0.207 32.264 32.500 -0.049 0.000 0.713 138 K HN 0.271 nan 8.250 nan 0.000 0.442 139 F N 0.956 121.004 119.950 0.164 0.000 2.811 139 F HA 0.017 4.543 4.527 -0.001 0.000 0.301 139 F C 0.479 176.423 175.800 0.240 0.000 1.151 139 F CA -0.474 57.679 58.000 0.255 0.000 1.412 139 F CB 0.052 39.249 39.000 0.329 0.000 1.113 139 F HN -0.121 nan 8.300 nan 0.000 0.579 140 S N 0.078 115.970 115.700 0.319 0.000 3.550 140 S HA -0.304 4.165 4.470 -0.001 0.000 0.372 140 S C -0.321 174.404 174.600 0.207 0.000 0.966 140 S CA 0.119 58.443 58.200 0.205 0.000 1.229 140 S CB -2.163 61.125 63.200 0.147 0.000 0.917 140 S HN 0.475 nan 8.310 nan 0.000 0.496 141 Y N 2.214 122.582 120.300 0.112 0.000 2.650 141 Y HA 0.442 4.992 4.550 -0.000 0.000 0.343 141 Y C 1.211 177.146 175.900 0.057 0.000 1.078 141 Y CA 1.064 59.195 58.100 0.051 0.000 1.356 141 Y CB -0.257 38.236 38.460 0.055 0.000 1.204 141 Y HN 0.677 nan 8.280 nan 0.000 0.508 142 G N 4.328 113.038 108.800 -0.151 0.000 2.566 142 G HA2 -0.459 3.501 3.960 -0.001 0.000 0.280 142 G HA3 -0.459 3.501 3.960 -0.001 0.000 0.280 142 G C 0.752 175.670 174.900 0.029 0.000 1.225 142 G CA 0.476 45.529 45.100 -0.079 0.000 0.966 142 G HN 0.862 nan 8.290 nan 0.000 0.560 143 N N 1.066 119.797 118.700 0.052 0.000 2.521 143 N HA 0.023 4.762 4.740 -0.001 0.000 0.188 143 N C 1.184 176.728 175.510 0.056 0.000 1.146 143 N CA 1.409 54.487 53.050 0.047 0.000 0.893 143 N CB -0.156 38.354 38.487 0.037 0.000 0.975 143 N HN 1.016 nan 8.380 nan 0.000 0.451 144 Q N -1.414 118.444 119.800 0.096 0.000 2.461 144 Q HA -0.228 4.111 4.340 -0.001 0.000 0.264 144 Q C -0.894 175.110 176.000 0.007 0.000 1.085 144 Q CA 0.750 56.599 55.803 0.076 0.000 1.006 144 Q CB -1.840 26.930 28.738 0.055 0.000 1.437 144 Q HN 0.431 nan 8.270 nan 0.000 0.514 145 N N 1.272 119.981 118.700 0.014 0.000 2.500 145 N HA 0.213 4.953 4.740 -0.001 0.000 0.236 145 N C 0.242 175.701 175.510 -0.084 0.000 1.022 145 N CA -0.308 52.726 53.050 -0.027 0.000 0.935 145 N CB 0.472 38.965 38.487 0.009 0.000 1.147 145 N HN 0.452 nan 8.380 nan 0.000 0.512 146 I N 0.733 121.156 120.570 -0.246 0.000 3.858 146 I HA 0.236 4.406 4.170 -0.001 0.000 0.325 146 I C 0.533 176.497 176.117 -0.256 0.000 1.403 146 I CA -0.594 60.368 61.300 -0.563 0.000 1.169 146 I CB -0.323 36.991 38.000 -1.143 0.000 1.077 146 I HN 0.225 nan 8.210 nan 0.000 0.403 147 S N 0.715 116.364 115.700 -0.085 0.000 2.585 147 S HA 0.592 5.061 4.470 -0.001 0.000 0.273 147 S C 1.058 175.686 174.600 0.048 0.000 1.339 147 S CA 0.432 58.621 58.200 -0.018 0.000 1.028 147 S CB 1.251 64.444 63.200 -0.012 0.000 0.906 147 S HN 0.919 nan 8.310 nan 0.000 0.528 148 G N 0.291 109.119 108.800 0.048 0.000 2.205 148 G HA2 0.396 4.356 3.960 -0.001 0.000 0.180 148 G HA3 0.396 4.356 3.960 -0.001 0.000 0.180 148 G C 0.830 175.763 174.900 0.055 0.000 1.004 148 G CA 0.006 45.137 45.100 0.052 0.000 0.670 148 G HN 2.500 nan 8.290 nan 0.000 0.496 149 G N -1.147 107.702 108.800 0.083 0.000 3.069 149 G HA2 0.222 4.181 3.960 -0.001 0.000 0.686 149 G HA3 0.222 4.181 3.960 -0.001 0.000 0.686 149 G C 0.430 175.448 174.900 0.197 0.000 1.161 149 G CA -0.048 45.104 45.100 0.088 0.000 0.804 149 G HN 1.300 nan 8.290 nan 0.000 0.608 150 I N 0.945 121.642 120.570 0.212 0.000 2.423 150 I HA -0.031 4.139 4.170 -0.001 0.000 0.254 150 I C 2.049 178.428 176.117 0.436 0.000 1.151 150 I CA 2.399 63.920 61.300 0.369 0.000 1.421 150 I CB 0.017 38.159 38.000 0.236 0.000 1.079 150 I HN 0.645 nan 8.210 nan 0.000 0.431 151 D N -0.528 119.977 120.400 0.174 0.000 2.368 151 D HA -0.013 4.626 4.640 -0.001 0.000 0.218 151 D C 1.078 177.093 176.300 -0.475 0.000 1.112 151 D CA 0.162 54.173 54.000 0.018 0.000 0.834 151 D CB -0.352 40.477 40.800 0.049 0.000 0.953 151 D HN 0.571 nan 8.370 nan 0.000 0.505 152 K N -0.265 119.838 120.400 -0.494 0.000 2.603 152 K HA 0.109 4.428 4.320 -0.001 0.000 0.202 152 K C 0.793 177.041 176.600 -0.586 0.000 1.279 152 K CA -0.438 55.422 56.287 -0.712 0.000 1.056 152 K CB -0.913 31.370 32.500 -0.363 0.000 1.062 152 K HN 0.105 nan 8.250 nan 0.000 0.606 153 F N 0.954 120.728 119.950 -0.294 0.000 2.234 153 F HA 0.051 4.578 4.527 -0.001 0.000 0.299 153 F C 1.746 177.492 175.800 -0.090 0.000 1.087 153 F CA 0.322 58.249 58.000 -0.121 0.000 1.340 153 F CB -0.641 38.345 39.000 -0.023 0.000 1.031 153 F HN 0.188 nan 8.300 nan 0.000 0.500 154 W N 0.578 121.449 121.300 -0.715 0.000 3.003 154 W HA 0.338 4.998 4.660 -0.001 0.000 0.257 154 W C 0.904 177.306 176.519 -0.195 0.000 1.308 154 W CA 0.143 57.196 57.345 -0.486 0.000 1.529 154 W CB -0.632 28.309 29.460 -0.865 0.000 1.115 154 W HN 0.042 nan 8.180 nan 0.000 0.659 155 L N 0.435 121.317 121.223 -0.568 0.000 2.362 155 L HA 0.260 4.599 4.340 -0.001 0.000 0.204 155 L C 1.622 178.372 176.870 -0.199 0.000 1.060 155 L CA 0.906 55.504 54.840 -0.403 0.000 0.827 155 L CB -0.089 41.581 42.059 -0.649 0.000 1.027 155 L HN -0.055 nan 8.230 nan 0.000 0.474 156 E N -0.653 119.426 120.200 -0.202 0.000 2.702 156 E HA 0.188 4.538 4.350 -0.001 0.000 0.225 156 E C 0.781 177.354 176.600 -0.045 0.000 0.942 156 E CA 0.032 56.373 56.400 -0.099 0.000 1.210 156 E CB 0.943 30.577 29.700 -0.110 0.000 1.143 156 E HN 0.296 nan 8.360 nan 0.000 0.544 157 G N 0.902 109.687 108.800 -0.026 0.000 2.582 157 G HA2 0.031 3.991 3.960 -0.001 0.000 0.232 157 G HA3 0.031 3.991 3.960 -0.001 0.000 0.232 157 G C 0.623 175.565 174.900 0.070 0.000 1.458 157 G CA -0.144 44.982 45.100 0.043 0.000 1.062 157 G HN -0.093 nan 8.290 nan 0.000 0.566 158 Q N -0.919 118.934 119.800 0.089 0.000 2.319 158 Q HA 0.184 4.523 4.340 -0.001 0.000 0.202 158 Q C 0.415 176.476 176.000 0.101 0.000 0.896 158 Q CA -0.505 55.343 55.803 0.074 0.000 0.942 158 Q CB 0.131 28.896 28.738 0.045 0.000 1.083 158 Q HN 0.254 nan 8.270 nan 0.000 0.510 159 L N 2.303 123.622 121.223 0.160 0.000 2.416 159 L HA 0.157 4.497 4.340 -0.001 0.000 0.272 159 L C -0.471 176.512 176.870 0.189 0.000 1.161 159 L CA 0.639 55.596 54.840 0.195 0.000 0.845 159 L CB 0.349 42.596 42.059 0.313 0.000 1.119 159 L HN -0.081 nan 8.230 nan 0.000 0.464 160 R N 6.238 126.837 120.500 0.165 0.000 2.604 160 R HA 0.598 4.937 4.340 -0.001 0.000 0.281 160 R C -1.442 174.931 176.300 0.121 0.000 1.020 160 R CA -0.670 55.523 56.100 0.156 0.000 0.899 160 R CB 1.934 32.282 30.300 0.080 0.000 1.205 160 R HN 0.799 nan 8.270 nan 0.000 0.450 161 I N 0.605 121.273 120.570 0.163 0.000 2.802 161 I HA 0.329 4.499 4.170 -0.001 0.000 0.298 161 I C -0.178 176.097 176.117 0.262 0.000 1.176 161 I CA -0.381 60.948 61.300 0.049 0.000 1.025 161 I CB 2.357 40.207 38.000 -0.250 0.000 1.243 161 I HN 0.801 nan 8.210 nan 0.000 0.424 162 S N 5.090 120.901 115.700 0.185 0.000 2.693 162 S HA 0.592 5.062 4.470 -0.001 0.000 0.276 162 S C 1.062 175.889 174.600 0.379 0.000 1.192 162 S CA 0.064 58.441 58.200 0.295 0.000 0.994 162 S CB 1.745 65.033 63.200 0.146 0.000 1.012 162 S HN 0.845 nan 8.310 nan 0.000 0.550 163 A N 1.193 124.260 122.820 0.412 0.000 1.902 163 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 163 A C 2.158 179.874 177.584 0.220 0.000 1.181 163 A CA 1.724 53.998 52.037 0.395 0.000 0.623 163 A CB -1.431 17.743 19.000 0.290 0.000 0.818 163 A HN 0.830 nan 8.150 nan 0.000 0.443 164 V N 1.105 121.108 119.914 0.149 0.000 2.332 164 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 164 V C 2.536 178.664 176.094 0.056 0.000 1.055 164 V CA 2.234 64.586 62.300 0.087 0.000 1.038 164 V CB -0.985 30.876 31.823 0.063 0.000 0.651 164 V HN 0.695 nan 8.190 nan 0.000 0.450 165 N N -0.125 118.603 118.700 0.048 0.000 2.120 165 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 165 N C 1.943 177.451 175.510 -0.003 0.000 1.024 165 N CA 1.453 54.501 53.050 -0.004 0.000 0.852 165 N CB -0.174 38.276 38.487 -0.062 0.000 1.003 165 N HN 0.513 nan 8.380 nan 0.000 0.424 166 Q N 0.029 119.834 119.800 0.009 0.000 2.084 166 Q HA -0.077 4.263 4.340 -0.001 0.000 0.202 166 Q C 2.124 178.177 176.000 0.089 0.000 0.978 166 Q CA 1.073 56.898 55.803 0.035 0.000 0.844 166 Q CB -0.273 28.473 28.738 0.014 0.000 0.898 166 Q HN 0.263 nan 8.270 nan 0.000 0.426 167 V N 1.303 121.253 119.914 0.060 0.000 2.427 167 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 167 V C 2.026 178.053 176.094 -0.111 0.000 1.051 167 V CA 1.757 64.062 62.300 0.008 0.000 1.048 167 V CB -0.438 31.408 31.823 0.037 0.000 0.666 167 V HN 0.353 nan 8.190 nan 0.000 0.456 168 E N -0.536 119.625 120.200 -0.066 0.000 2.051 168 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 168 E C 2.008 178.548 176.600 -0.099 0.000 0.991 168 E CA 1.711 58.047 56.400 -0.106 0.000 0.799 168 E CB -0.265 29.413 29.700 -0.037 0.000 0.748 168 E HN 0.646 nan 8.360 nan 0.000 0.449 169 F N 1.238 121.108 119.950 -0.133 0.000 2.102 169 F HA -0.193 4.334 4.527 -0.001 0.000 0.298 169 F C 1.864 177.568 175.800 -0.160 0.000 1.105 169 F CA 1.283 59.215 58.000 -0.112 0.000 1.239 169 F CB -0.001 38.983 39.000 -0.027 0.000 0.991 169 F HN -0.079 nan 8.300 nan 0.000 0.474 170 L N 0.235 121.323 121.223 -0.226 0.000 2.093 170 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 170 L C 2.522 179.096 176.870 -0.494 0.000 1.085 170 L CA 1.746 56.423 54.840 -0.271 0.000 0.755 170 L CB -0.905 41.212 42.059 0.096 0.000 0.904 170 L HN 0.287 nan 8.230 nan 0.000 0.435 171 E N 0.238 120.054 120.200 -0.640 0.000 2.051 171 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 171 E C 2.193 178.468 176.600 -0.543 0.000 0.991 171 E CA 1.627 57.450 56.400 -0.961 0.000 0.799 171 E CB 0.085 29.066 29.700 -1.199 0.000 0.748 171 E HN 0.379 nan 8.360 nan 0.000 0.449 172 S N 0.953 116.380 115.700 -0.456 0.000 2.365 172 S HA -0.208 4.262 4.470 -0.001 0.000 0.225 172 S C 1.883 176.232 174.600 -0.419 0.000 1.039 172 S CA 1.335 59.312 58.200 -0.371 0.000 1.033 172 S CB -0.448 62.560 63.200 -0.321 0.000 0.887 172 S HN 0.321 nan 8.310 nan 0.000 0.447 173 L N 0.781 121.666 121.223 -0.564 0.000 2.017 173 L HA -0.088 4.252 4.340 -0.001 0.000 0.208 173 L C 2.056 178.672 176.870 -0.423 0.000 1.073 173 L CA 1.813 56.350 54.840 -0.505 0.000 0.745 173 L CB -1.044 40.678 42.059 -0.561 0.000 0.894 173 L HN 0.360 nan 8.230 nan 0.000 0.432 174 Y N 0.085 119.939 120.300 -0.743 0.000 2.151 174 Y HA -0.246 4.303 4.550 -0.001 0.000 0.284 174 Y C 2.006 177.662 175.900 -0.407 0.000 1.166 174 Y CA 2.133 59.773 58.100 -0.767 0.000 1.163 174 Y CB -0.332 37.591 38.460 -0.894 0.000 0.974 174 Y HN 0.234 nan 8.280 nan 0.000 0.511 175 L N 0.719 121.752 121.223 -0.317 0.000 2.599 175 L HA -0.039 4.300 4.340 -0.001 0.000 0.230 175 L C 0.285 177.001 176.870 -0.256 0.000 1.141 175 L CA 0.575 55.240 54.840 -0.291 0.000 0.877 175 L CB -0.480 41.478 42.059 -0.169 0.000 1.009 175 L HN 0.308 nan 8.230 nan 0.000 0.447 176 N N 0.238 118.780 118.700 -0.262 0.000 2.741 176 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 176 N C 0.631 176.049 175.510 -0.154 0.000 1.115 176 N CA 0.953 53.886 53.050 -0.195 0.000 0.724 176 N CB -1.130 37.260 38.487 -0.162 0.000 1.090 176 N HN 0.452 nan 8.380 nan 0.000 0.558 177 K N 0.104 120.400 120.400 -0.173 0.000 2.374 177 K HA 0.236 4.556 4.320 -0.001 0.000 0.196 177 K C 0.864 177.403 176.600 -0.101 0.000 1.023 177 K CA 0.023 56.235 56.287 -0.125 0.000 1.103 177 K CB 0.434 32.858 32.500 -0.127 0.000 0.848 177 K HN 0.209 nan 8.250 nan 0.000 0.528 178 L N 1.516 122.649 121.223 -0.151 0.000 2.473 178 L HA 0.019 4.358 4.340 -0.001 0.000 0.268 178 L C 0.445 177.353 176.870 0.062 0.000 1.215 178 L CA -0.150 54.631 54.840 -0.100 0.000 0.823 178 L CB 0.757 42.608 42.059 -0.346 0.000 1.099 178 L HN 0.049 nan 8.230 nan 0.000 0.483 179 S N 1.212 117.058 115.700 0.245 0.000 3.869 179 S HA 0.624 5.094 4.470 -0.001 0.000 0.241 179 S C -0.103 174.704 174.600 0.346 0.000 1.363 179 S CA -0.593 57.750 58.200 0.239 0.000 0.894 179 S CB -0.063 63.252 63.200 0.192 0.000 1.519 179 S HN 0.679 nan 8.310 nan 0.000 0.470 180 A N 1.810 124.760 122.820 0.217 0.000 2.601 180 A HA 0.783 5.103 4.320 -0.001 0.000 0.291 180 A C 0.022 177.653 177.584 0.079 0.000 1.075 180 A CA -0.878 51.272 52.037 0.190 0.000 0.671 180 A CB 0.425 19.544 19.000 0.199 0.000 1.277 180 A HN 0.870 nan 8.150 nan 0.000 0.417 181 S N 0.394 116.128 115.700 0.057 0.000 2.568 181 S HA 0.163 4.633 4.470 -0.001 0.000 0.282 181 S C 0.944 175.541 174.600 -0.006 0.000 1.338 181 S CA 0.599 58.812 58.200 0.022 0.000 1.045 181 S CB 0.866 64.076 63.200 0.016 0.000 0.873 181 S HN 0.937 nan 8.310 nan 0.000 0.516 182 K N 1.635 122.023 120.400 -0.019 0.000 2.097 182 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 182 K C 1.965 178.544 176.600 -0.036 0.000 1.049 182 K CA 1.695 57.958 56.287 -0.041 0.000 0.933 182 K CB -0.244 32.227 32.500 -0.048 0.000 0.717 182 K HN 0.825 nan 8.250 nan 0.000 0.442 183 E N 0.259 120.445 120.200 -0.024 0.000 2.070 183 E HA -0.209 4.140 4.350 -0.001 0.000 0.197 183 E C 1.833 178.419 176.600 -0.024 0.000 1.004 183 E CA 1.407 57.794 56.400 -0.023 0.000 0.805 183 E CB -0.048 29.641 29.700 -0.018 0.000 0.744 183 E HN 0.345 nan 8.360 nan 0.000 0.451 184 N N 0.612 119.301 118.700 -0.019 0.000 2.188 184 N HA -0.137 4.603 4.740 -0.001 0.000 0.184 184 N C 1.744 177.239 175.510 -0.023 0.000 1.018 184 N CA 0.933 53.973 53.050 -0.017 0.000 0.858 184 N CB -0.137 38.345 38.487 -0.007 0.000 0.989 184 N HN 0.267 nan 8.380 nan 0.000 0.426 185 Q N 0.330 120.107 119.800 -0.039 0.000 2.084 185 Q HA -0.007 4.333 4.340 -0.001 0.000 0.202 185 Q C 2.107 178.087 176.000 -0.034 0.000 0.978 185 Q CA 0.838 56.603 55.803 -0.063 0.000 0.844 185 Q CB -0.113 28.562 28.738 -0.106 0.000 0.898 185 Q HN 0.349 nan 8.270 nan 0.000 0.426 186 L N 0.126 121.332 121.223 -0.029 0.000 2.093 186 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 186 L C 2.242 179.123 176.870 0.018 0.000 1.085 186 L CA 0.830 55.667 54.840 -0.005 0.000 0.755 186 L CB -0.289 41.761 42.059 -0.015 0.000 0.904 186 L HN 0.241 nan 8.230 nan 0.000 0.435 187 I N -0.991 119.579 120.570 0.001 0.000 2.179 187 I HA -0.260 3.910 4.170 -0.001 0.000 0.242 187 I C 2.385 178.519 176.117 0.027 0.000 1.088 187 I CA 1.077 62.377 61.300 0.000 0.000 1.357 187 I CB -0.180 37.807 38.000 -0.022 0.000 1.051 187 I HN -0.005 nan 8.210 nan 0.000 0.409 188 V N 0.734 120.664 119.914 0.028 0.000 2.427 188 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 188 V C 2.393 178.536 176.094 0.081 0.000 1.051 188 V CA 1.676 64.002 62.300 0.043 0.000 1.048 188 V CB -0.689 31.147 31.823 0.021 0.000 0.666 188 V HN 0.368 nan 8.190 nan 0.000 0.456 189 K N -0.066 120.400 120.400 0.109 0.000 2.032 189 K HA -0.263 4.056 4.320 -0.001 0.000 0.209 189 K C 2.262 179.016 176.600 0.257 0.000 1.048 189 K CA 1.968 58.381 56.287 0.211 0.000 0.927 189 K CB -0.216 32.405 32.500 0.201 0.000 0.712 189 K HN 0.525 nan 8.250 nan 0.000 0.441 190 E N 0.502 120.800 120.200 0.163 0.000 2.110 190 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 190 E C 1.833 178.469 176.600 0.060 0.000 0.988 190 E CA 0.942 57.410 56.400 0.114 0.000 0.804 190 E CB -0.030 29.716 29.700 0.076 0.000 0.745 190 E HN 0.330 nan 8.360 nan 0.000 0.458 191 A N 0.578 123.435 122.820 0.062 0.000 2.070 191 A HA -0.114 4.205 4.320 -0.001 0.000 0.220 191 A C 1.957 179.555 177.584 0.023 0.000 1.159 191 A CA 0.864 52.929 52.037 0.047 0.000 0.656 191 A CB -0.343 18.692 19.000 0.059 0.000 0.800 191 A HN 0.294 nan 8.150 nan 0.000 0.453 192 L N -0.216 121.022 121.223 0.026 0.000 2.592 192 L HA 0.087 4.427 4.340 -0.001 0.000 0.227 192 L C 0.115 176.896 176.870 -0.149 0.000 1.127 192 L CA -0.415 54.406 54.840 -0.032 0.000 0.884 192 L CB 0.060 42.094 42.059 -0.042 0.000 1.065 192 L HN 0.037 nan 8.230 nan 0.000 0.457 193 V N 0.972 120.753 119.914 -0.221 0.000 2.599 193 V HA -0.053 4.067 4.120 -0.001 0.000 0.300 193 V C 1.391 177.378 176.094 -0.179 0.000 1.034 193 V CA 1.277 63.342 62.300 -0.392 0.000 1.115 193 V CB 0.903 32.523 31.823 -0.339 0.000 0.934 193 V HN 0.507 nan 8.190 nan 0.000 0.485 194 T N 0.452 114.917 114.554 -0.149 0.000 2.969 194 T HA 0.286 4.635 4.350 -0.001 0.000 0.258 194 T C 0.218 174.917 174.700 -0.002 0.000 0.962 194 T CA -0.115 61.968 62.100 -0.028 0.000 0.903 194 T CB 0.407 69.313 68.868 0.063 0.000 1.177 194 T HN 0.605 nan 8.240 nan 0.000 0.511 195 E N 0.289 120.474 120.200 -0.026 0.000 2.291 195 E HA 0.640 4.990 4.350 -0.001 0.000 0.276 195 E C -1.926 174.682 176.600 0.013 0.000 0.896 195 E CA -0.839 55.581 56.400 0.033 0.000 0.774 195 E CB 2.042 31.812 29.700 0.116 0.000 1.227 195 E HN 0.399 nan 8.360 nan 0.000 0.413 196 A N 2.647 125.490 122.820 0.040 0.000 2.374 196 A HA 0.941 5.261 4.320 -0.001 0.000 0.305 196 A C -1.287 176.344 177.584 0.078 0.000 1.053 196 A CA 0.034 52.095 52.037 0.039 0.000 0.726 196 A CB 1.707 20.710 19.000 0.005 0.000 1.229 196 A HN 0.662 nan 8.150 nan 0.000 0.431 197 A N 2.654 125.537 122.820 0.105 0.000 2.610 197 A HA 0.832 5.151 4.320 -0.001 0.000 0.291 197 A C -2.541 175.101 177.584 0.098 0.000 1.086 197 A CA -1.134 50.963 52.037 0.100 0.000 0.677 197 A CB 0.300 19.374 19.000 0.124 0.000 1.278 197 A HN 0.420 nan 8.150 nan 0.000 0.414 198 P HA -0.089 nan 4.420 nan 0.000 0.216 198 P C 0.415 177.767 177.300 0.087 0.000 1.150 198 P CA 1.561 64.702 63.100 0.068 0.000 0.843 198 P CB 0.325 32.056 31.700 0.051 0.000 0.787 199 E N -3.104 117.165 120.200 0.114 0.000 2.789 199 E HA 0.201 4.551 4.350 -0.001 0.000 0.208 199 E C -0.850 175.888 176.600 0.229 0.000 0.988 199 E CA -0.261 56.221 56.400 0.137 0.000 1.092 199 E CB 0.278 30.044 29.700 0.111 0.000 1.066 199 E HN 0.229 nan 8.360 nan 0.000 0.465 200 Y N 0.604 120.935 120.300 0.050 0.000 2.399 200 Y HA 0.414 4.963 4.550 -0.001 0.000 0.327 200 Y C -2.017 173.912 175.900 0.048 0.000 1.111 200 Y CA -1.187 56.945 58.100 0.054 0.000 1.047 200 Y CB 1.302 39.783 38.460 0.034 0.000 1.259 200 Y HN 0.019 nan 8.280 nan 0.000 0.434 201 L N 6.620 127.685 121.223 -0.263 0.000 2.464 201 L HA 0.802 5.141 4.340 -0.001 0.000 0.266 201 L C -1.887 174.817 176.870 -0.277 0.000 0.965 201 L CA -0.691 54.046 54.840 -0.171 0.000 0.833 201 L CB 2.151 44.201 42.059 -0.015 0.000 1.296 201 L HN 0.402 nan 8.230 nan 0.000 0.405 202 V N 4.091 123.848 119.914 -0.262 0.000 2.487 202 V HA 0.529 4.648 4.120 -0.001 0.000 0.298 202 V C -0.619 175.235 176.094 -0.400 0.000 1.028 202 V CA -0.645 61.511 62.300 -0.240 0.000 0.860 202 V CB 1.626 33.403 31.823 -0.077 0.000 0.991 202 V HN 0.661 nan 8.190 nan 0.000 0.427 203 H N 3.215 121.929 119.070 -0.593 0.000 2.476 203 H HA 0.728 5.283 4.556 -0.001 0.000 0.328 203 H C -0.115 174.840 175.328 -0.623 0.000 1.073 203 H CA -0.171 55.417 56.048 -0.766 0.000 1.229 203 H CB 2.139 30.942 29.762 -1.597 0.000 1.432 203 H HN 0.798 nan 8.280 nan 0.000 0.477 204 S N 2.871 118.429 115.700 -0.237 0.000 2.615 204 S HA 0.600 5.069 4.470 -0.001 0.000 0.269 204 S C -1.254 173.359 174.600 0.021 0.000 1.161 204 S CA -1.064 57.045 58.200 -0.152 0.000 0.817 204 S CB 3.336 66.547 63.200 0.018 0.000 1.131 204 S HN 0.509 nan 8.310 nan 0.000 0.467 205 K N 0.911 121.361 120.400 0.083 0.000 2.550 205 K HA 0.602 4.922 4.320 -0.001 0.000 0.252 205 K C -0.674 176.141 176.600 0.359 0.000 0.943 205 K CA -0.008 56.383 56.287 0.173 0.000 0.806 205 K CB 1.922 34.450 32.500 0.046 0.000 1.289 205 K HN 1.041 nan 8.250 nan 0.000 0.435 206 T N -0.280 114.503 114.554 0.381 0.000 2.912 206 T HA 0.882 5.231 4.350 -0.001 0.000 0.280 206 T C 0.286 175.188 174.700 0.336 0.000 0.989 206 T CA -0.585 61.770 62.100 0.425 0.000 0.995 206 T CB 1.637 70.677 68.868 0.286 0.000 1.077 206 T HN 0.624 nan 8.240 nan 0.000 0.531 207 G N -0.149 108.910 108.800 0.432 0.000 2.718 207 G HA2 0.589 4.549 3.960 -0.001 0.000 0.295 207 G HA3 0.589 4.549 3.960 -0.001 0.000 0.295 207 G C -2.150 173.092 174.900 0.569 0.000 1.421 207 G CA -0.778 44.594 45.100 0.453 0.000 0.902 207 G HN 0.760 nan 8.290 nan 0.000 0.501 208 F N 1.760 121.891 119.950 0.302 0.000 2.881 208 F HA 0.423 4.949 4.527 -0.001 0.000 0.348 208 F C 0.898 176.818 175.800 0.200 0.000 1.240 208 F CA -0.934 57.203 58.000 0.228 0.000 1.130 208 F CB 1.520 40.620 39.000 0.166 0.000 1.417 208 F HN 0.574 nan 8.300 nan 0.000 0.585 209 S N 3.225 118.946 115.700 0.035 0.000 2.436 209 S HA 0.590 5.059 4.470 -0.001 0.000 0.228 209 S C 0.926 175.279 174.600 -0.412 0.000 1.014 209 S CA 0.655 58.796 58.200 -0.100 0.000 0.950 209 S CB -0.295 62.939 63.200 0.057 0.000 0.784 209 S HN 1.976 nan 8.310 nan 0.000 0.504 210 G N 0.043 108.315 108.800 -0.879 0.000 2.346 210 G HA2 0.099 4.059 3.960 -0.001 0.000 0.294 210 G HA3 0.099 4.059 3.960 -0.001 0.000 0.294 210 G C 0.120 174.832 174.900 -0.314 0.000 1.294 210 G CA -0.159 44.442 45.100 -0.833 0.000 0.962 210 G HN 1.030 nan 8.290 nan 0.000 0.508 211 V N -0.986 118.887 119.914 -0.069 0.000 3.649 211 V HA 0.554 4.674 4.120 -0.001 0.000 0.275 211 V C 2.082 178.210 176.094 0.056 0.000 1.281 211 V CA 1.449 63.809 62.300 0.099 0.000 1.143 211 V CB -0.674 31.225 31.823 0.127 0.000 0.892 211 V HN 2.844 nan 8.190 nan 0.000 0.441 212 G N 1.863 110.671 108.800 0.014 0.000 2.627 212 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.312 212 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.312 212 G C 0.287 175.203 174.900 0.027 0.000 1.299 212 G CA 1.559 46.671 45.100 0.021 0.000 0.989 212 G HN 1.597 nan 8.290 nan 0.000 0.547 213 T N -3.591 110.982 114.554 0.031 0.000 2.907 213 T HA 0.711 5.061 4.350 -0.001 0.000 0.290 213 T C 0.919 175.639 174.700 0.034 0.000 1.066 213 T CA 0.483 62.600 62.100 0.029 0.000 1.012 213 T CB 2.245 71.127 68.868 0.023 0.000 1.184 213 T HN 0.573 nan 8.240 nan 0.000 0.522 214 E N 0.362 120.580 120.200 0.030 0.000 2.118 214 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 214 E C 2.002 178.620 176.600 0.030 0.000 0.992 214 E CA 1.690 58.108 56.400 0.030 0.000 0.804 214 E CB -0.099 29.615 29.700 0.024 0.000 0.741 214 E HN 0.711 nan 8.360 nan 0.000 0.458 215 S N 0.189 115.905 115.700 0.027 0.000 2.425 215 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 215 S C 0.566 175.185 174.600 0.032 0.000 1.024 215 S CA 0.368 58.584 58.200 0.027 0.000 0.951 215 S CB 0.092 63.305 63.200 0.022 0.000 0.796 215 S HN 0.150 nan 8.310 nan 0.000 0.498 216 N N 1.781 120.502 118.700 0.035 0.000 2.762 216 N HA 0.353 5.092 4.740 -0.001 0.000 0.252 216 N C -3.204 172.335 175.510 0.049 0.000 1.269 216 N CA -1.177 51.899 53.050 0.043 0.000 0.799 216 N CB 1.946 40.454 38.487 0.036 0.000 1.173 216 N HN 0.154 nan 8.380 nan 0.000 0.516 217 P HA 0.195 nan 4.420 nan 0.000 0.274 217 P C 0.591 177.933 177.300 0.071 0.000 1.246 217 P CA -0.213 62.924 63.100 0.061 0.000 0.795 217 P CB 0.727 32.462 31.700 0.057 0.000 1.006 218 G N -0.416 108.431 108.800 0.077 0.000 2.535 218 G HA2 0.472 4.432 3.960 -0.001 0.000 0.282 218 G HA3 0.472 4.432 3.960 -0.001 0.000 0.282 218 G C -0.993 173.957 174.900 0.083 0.000 1.350 218 G CA -0.395 44.754 45.100 0.081 0.000 1.039 218 G HN 0.499 nan 8.290 nan 0.000 0.509 219 V N -1.028 118.945 119.914 0.098 0.000 2.789 219 V HA 0.795 4.914 4.120 -0.001 0.000 0.311 219 V C -0.367 175.815 176.094 0.147 0.000 1.073 219 V CA -0.256 62.032 62.300 -0.020 0.000 0.921 219 V CB 1.683 33.408 31.823 -0.163 0.000 1.009 219 V HN 1.321 nan 8.190 nan 0.000 0.426 220 A N 5.087 127.941 122.820 0.058 0.000 2.374 220 A HA 0.940 5.259 4.320 -0.001 0.000 0.317 220 A C -1.706 175.968 177.584 0.151 0.000 1.094 220 A CA -0.584 51.595 52.037 0.237 0.000 0.765 220 A CB 1.212 20.320 19.000 0.180 0.000 1.268 220 A HN 0.902 nan 8.150 nan 0.000 0.438 221 W N -0.279 121.209 121.300 0.313 0.000 2.950 221 W HA 0.650 5.309 4.660 -0.001 0.000 0.340 221 W C -1.142 175.690 176.519 0.521 0.000 1.139 221 W CA -0.006 57.571 57.345 0.387 0.000 1.188 221 W CB 1.815 31.461 29.460 0.309 0.000 1.426 221 W HN 0.724 nan 8.180 nan 0.000 0.531 222 W N 3.979 125.692 121.300 0.689 0.000 2.968 222 W HA 0.617 5.276 4.660 -0.001 0.000 0.337 222 W C -1.623 175.271 176.519 0.625 0.000 1.060 222 W CA -1.525 56.138 57.345 0.529 0.000 1.240 222 W CB 1.014 30.703 29.460 0.381 0.000 1.370 222 W HN 0.322 nan 8.180 nan 0.000 0.459 223 V N 4.304 124.302 119.914 0.141 0.000 2.962 223 V HA 1.088 5.208 4.120 -0.001 0.000 0.313 223 V C -0.153 175.469 176.094 -0.787 0.000 1.099 223 V CA -0.118 62.045 62.300 -0.229 0.000 0.971 223 V CB 1.282 33.094 31.823 -0.018 0.000 1.028 223 V HN 1.317 nan 8.190 nan 0.000 0.430 224 G N 1.734 109.740 108.800 -1.323 0.000 2.367 224 G HA2 0.491 4.451 3.960 -0.001 0.000 0.272 224 G HA3 0.491 4.451 3.960 -0.001 0.000 0.272 224 G C -1.842 172.588 174.900 -0.782 0.000 1.271 224 G CA -0.014 44.478 45.100 -1.014 0.000 0.893 224 G HN 2.278 nan 8.290 nan 0.000 0.485 225 W N -0.879 120.164 121.300 -0.428 0.000 3.167 225 W HA 0.772 5.431 4.660 -0.001 0.000 0.324 225 W C -1.501 175.014 176.519 -0.007 0.000 1.230 225 W CA -1.416 55.800 57.345 -0.217 0.000 1.184 225 W CB 1.357 30.562 29.460 -0.425 0.000 1.414 225 W HN 0.557 nan 8.180 nan 0.000 0.551 226 V N 2.316 122.335 119.914 0.174 0.000 2.487 226 V HA 0.356 4.476 4.120 -0.001 0.000 0.298 226 V C -0.559 175.554 176.094 0.033 0.000 1.028 226 V CA -0.961 61.349 62.300 0.016 0.000 0.860 226 V CB 1.442 33.266 31.823 0.001 0.000 0.991 226 V HN 0.625 nan 8.190 nan 0.000 0.427 227 E N 3.758 123.936 120.200 -0.036 0.000 2.134 227 E HA 0.468 4.817 4.350 -0.001 0.000 0.278 227 E C -0.603 175.978 176.600 -0.032 0.000 0.959 227 E CA -0.532 55.877 56.400 0.014 0.000 0.783 227 E CB 1.913 31.682 29.700 0.116 0.000 1.095 227 E HN 0.502 nan 8.360 nan 0.000 0.399 228 K N 4.322 124.786 120.400 0.106 0.000 2.502 228 K HA 0.149 4.469 4.320 -0.001 0.000 0.254 228 K C -0.310 176.399 176.600 0.183 0.000 0.947 228 K CA -0.187 56.234 56.287 0.222 0.000 0.834 228 K CB 0.836 33.559 32.500 0.372 0.000 1.112 228 K HN 0.619 nan 8.250 nan 0.000 0.427 229 E N 0.316 120.613 120.200 0.161 0.000 3.304 229 E HA -0.322 4.028 4.350 -0.001 0.000 0.365 229 E C 0.075 176.727 176.600 0.086 0.000 1.512 229 E CA 2.226 58.695 56.400 0.114 0.000 1.642 229 E CB -1.081 28.684 29.700 0.109 0.000 1.738 229 E HN 0.805 nan 8.360 nan 0.000 0.483 230 T N -0.893 113.700 114.554 0.065 0.000 3.176 230 T HA 0.360 4.710 4.350 -0.001 0.000 0.263 230 T C -0.025 174.677 174.700 0.004 0.000 1.021 230 T CA 0.161 62.285 62.100 0.041 0.000 0.905 230 T CB 0.411 69.300 68.868 0.034 0.000 1.057 230 T HN 0.227 nan 8.240 nan 0.000 0.558 231 E N 0.794 120.987 120.200 -0.013 0.000 2.222 231 E HA 0.655 5.005 4.350 -0.001 0.000 0.267 231 E C -1.314 175.140 176.600 -0.244 0.000 0.963 231 E CA -1.048 55.260 56.400 -0.153 0.000 0.837 231 E CB 1.994 31.592 29.700 -0.170 0.000 1.183 231 E HN 0.102 nan 8.360 nan 0.000 0.403 232 V N 3.941 123.557 119.914 -0.497 0.000 2.789 232 V HA 0.575 4.695 4.120 -0.001 0.000 0.311 232 V C -1.769 173.795 176.094 -0.884 0.000 1.073 232 V CA -0.513 61.420 62.300 -0.612 0.000 0.921 232 V CB 1.152 32.490 31.823 -0.808 0.000 1.009 232 V HN 0.676 nan 8.190 nan 0.000 0.426 233 Y N 5.332 125.350 120.300 -0.470 0.000 2.373 233 Y HA 0.640 5.190 4.550 -0.001 0.000 0.336 233 Y C -0.487 175.169 175.900 -0.406 0.000 0.979 233 Y CA -0.643 57.279 58.100 -0.298 0.000 1.080 233 Y CB 1.880 40.314 38.460 -0.043 0.000 1.190 233 Y HN 0.557 nan 8.280 nan 0.000 0.446 234 F N 4.590 124.635 119.950 0.157 0.000 2.404 234 F HA 0.618 5.144 4.527 -0.001 0.000 0.339 234 F C -0.327 175.568 175.800 0.157 0.000 1.105 234 F CA -1.034 57.016 58.000 0.084 0.000 1.087 234 F CB 0.974 39.935 39.000 -0.065 0.000 1.143 234 F HN 0.335 nan 8.300 nan 0.000 0.491 235 F N 0.652 120.708 119.950 0.176 0.000 2.613 235 F HA 0.944 5.470 4.527 -0.001 0.000 0.310 235 F C -1.375 174.500 175.800 0.126 0.000 1.085 235 F CA -1.685 56.345 58.000 0.049 0.000 0.945 235 F CB 1.447 40.491 39.000 0.073 0.000 1.298 235 F HN 0.616 nan 8.300 nan 0.000 0.455 236 A N 2.693 125.722 122.820 0.348 0.000 2.488 236 A HA 0.729 5.048 4.320 -0.001 0.000 0.295 236 A C -2.454 175.538 177.584 0.679 0.000 1.045 236 A CA -0.485 51.833 52.037 0.468 0.000 0.703 236 A CB 1.049 20.261 19.000 0.354 0.000 1.271 236 A HN 1.016 nan 8.150 nan 0.000 0.400 237 F N 3.047 123.402 119.950 0.676 0.000 2.540 237 F HA 0.713 5.239 4.527 -0.001 0.000 0.317 237 F C -0.414 175.585 175.800 0.331 0.000 1.104 237 F CA -0.401 57.951 58.000 0.587 0.000 0.913 237 F CB 1.997 41.366 39.000 0.614 0.000 1.170 237 F HN 0.807 nan 8.300 nan 0.000 0.450 238 N N 5.260 123.535 118.700 -0.708 0.000 2.416 238 N HA 0.715 5.455 4.740 -0.001 0.000 0.276 238 N C -1.652 173.315 175.510 -0.904 0.000 1.261 238 N CA -0.871 51.665 53.050 -0.857 0.000 0.790 238 N CB 2.002 39.589 38.487 -1.501 0.000 1.554 238 N HN 0.735 nan 8.380 nan 0.000 0.481 239 M N -1.383 117.892 119.600 -0.543 0.000 2.520 239 M HA 0.577 5.057 4.480 -0.001 0.000 0.280 239 M C -1.916 174.242 176.300 -0.236 0.000 1.232 239 M CA -0.859 54.267 55.300 -0.290 0.000 0.892 239 M CB 2.024 34.645 32.600 0.036 0.000 1.728 239 M HN 0.181 nan 8.290 nan 0.000 0.475 240 D N 2.258 122.570 120.400 -0.148 0.000 2.350 240 D HA 0.601 5.241 4.640 -0.001 0.000 0.249 240 D C -1.128 175.177 176.300 0.008 0.000 1.119 240 D CA 0.256 54.212 54.000 -0.072 0.000 0.886 240 D CB 1.696 42.482 40.800 -0.023 0.000 1.195 240 D HN 0.680 nan 8.370 nan 0.000 0.437 241 I N 1.405 122.009 120.570 0.056 0.000 2.569 241 I HA 0.183 4.352 4.170 -0.001 0.000 0.290 241 I C -0.951 175.241 176.117 0.124 0.000 1.088 241 I CA -0.531 60.829 61.300 0.100 0.000 1.047 241 I CB 1.765 39.855 38.000 0.150 0.000 1.237 241 I HN 0.208 nan 8.210 nan 0.000 0.421 242 D N 4.371 124.828 120.400 0.094 0.000 2.540 242 D HA 0.181 4.820 4.640 -0.001 0.000 0.229 242 D C -0.618 175.730 176.300 0.081 0.000 1.250 242 D CA -0.045 54.007 54.000 0.087 0.000 0.817 242 D CB 0.173 41.009 40.800 0.059 0.000 1.060 242 D HN 0.332 nan 8.370 nan 0.000 0.508 243 N N 0.819 119.567 118.700 0.081 0.000 2.549 243 N HA 0.077 4.817 4.740 -0.001 0.000 0.290 243 N C 0.090 175.622 175.510 0.037 0.000 1.122 243 N CA -0.225 52.857 53.050 0.054 0.000 0.885 243 N CB 1.988 40.489 38.487 0.024 0.000 1.455 243 N HN -0.040 nan 8.380 nan 0.000 0.521 244 E N 1.067 121.302 120.200 0.058 0.000 2.209 244 E HA -0.168 4.182 4.350 -0.001 0.000 0.196 244 E C 1.222 177.766 176.600 -0.094 0.000 0.993 244 E CA 1.507 57.903 56.400 -0.007 0.000 0.819 244 E CB 0.295 30.040 29.700 0.074 0.000 0.745 244 E HN 0.708 nan 8.360 nan 0.000 0.477 245 S N 0.261 115.929 115.700 -0.054 0.000 2.465 245 S HA -0.114 4.356 4.470 -0.001 0.000 0.241 245 S C 1.524 176.068 174.600 -0.093 0.000 1.000 245 S CA 0.730 58.889 58.200 -0.068 0.000 0.964 245 S CB -0.018 63.156 63.200 -0.043 0.000 0.763 245 S HN 0.108 nan 8.310 nan 0.000 0.512 246 K N 0.383 120.726 120.400 -0.095 0.000 2.404 246 K HA 0.279 4.599 4.320 -0.001 0.000 0.194 246 K C 1.521 178.033 176.600 -0.146 0.000 1.023 246 K CA -0.086 56.142 56.287 -0.098 0.000 1.094 246 K CB -0.298 32.169 32.500 -0.056 0.000 0.841 246 K HN 0.319 nan 8.250 nan 0.000 0.523 247 L N 2.438 123.531 121.223 -0.216 0.000 2.043 247 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 247 L C -1.119 175.609 176.870 -0.237 0.000 1.075 247 L CA 1.971 56.633 54.840 -0.296 0.000 0.752 247 L CB -1.109 40.678 42.059 -0.453 0.000 0.891 247 L HN 0.048 nan 8.230 nan 0.000 0.432 248 P HA -0.137 nan 4.420 nan 0.000 0.225 248 P C 1.945 179.075 177.300 -0.283 0.000 1.148 248 P CA 1.124 64.077 63.100 -0.245 0.000 0.779 248 P CB -0.097 31.476 31.700 -0.212 0.000 0.780 249 L N -0.124 120.954 121.223 -0.241 0.000 2.265 249 L HA -0.134 4.206 4.340 -0.001 0.000 0.215 249 L C 2.694 179.332 176.870 -0.386 0.000 1.117 249 L CA 1.085 55.758 54.840 -0.278 0.000 0.782 249 L CB -0.754 41.198 42.059 -0.179 0.000 0.914 249 L HN 0.078 nan 8.230 nan 0.000 0.441 250 R N 0.465 120.799 120.500 -0.276 0.000 2.193 250 R HA -0.159 4.181 4.340 -0.001 0.000 0.229 250 R C 1.702 177.700 176.300 -0.503 0.000 1.110 250 R CA 1.210 57.150 56.100 -0.267 0.000 0.988 250 R CB -0.226 30.118 30.300 0.074 0.000 0.871 250 R HN 0.359 nan 8.270 nan 0.000 0.458 251 K N 0.685 120.716 120.400 -0.615 0.000 2.287 251 K HA 0.051 4.370 4.320 -0.001 0.000 0.199 251 K C 2.310 178.487 176.600 -0.705 0.000 1.061 251 K CA 0.903 56.634 56.287 -0.926 0.000 0.976 251 K CB 0.337 32.162 32.500 -1.125 0.000 0.898 251 K HN 0.251 nan 8.250 nan 0.000 0.492 252 S N 1.490 116.858 115.700 -0.554 0.000 2.383 252 S HA -0.093 4.377 4.470 -0.001 0.000 0.227 252 S C 2.083 176.389 174.600 -0.491 0.000 1.026 252 S CA 0.766 58.697 58.200 -0.448 0.000 0.981 252 S CB -0.488 62.506 63.200 -0.343 0.000 0.818 252 S HN 0.139 nan 8.310 nan 0.000 0.472 253 I N 2.745 122.944 120.570 -0.618 0.000 2.142 253 I HA -0.059 4.111 4.170 -0.001 0.000 0.240 253 I C -0.577 175.059 176.117 -0.802 0.000 1.078 253 I CA 1.091 61.966 61.300 -0.709 0.000 1.343 253 I CB -1.144 36.356 38.000 -0.833 0.000 1.046 253 I HN 0.292 nan 8.210 nan 0.000 0.405 254 P HA -0.088 nan 4.420 nan 0.000 0.219 254 P C 1.605 178.483 177.300 -0.702 0.000 1.150 254 P CA 1.501 63.920 63.100 -1.134 0.000 0.814 254 P CB -0.234 30.951 31.700 -0.859 0.000 0.787 255 T N 0.491 114.781 114.554 -0.441 0.000 2.708 255 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 255 T C 1.769 176.281 174.700 -0.313 0.000 1.037 255 T CA 1.439 63.364 62.100 -0.293 0.000 1.146 255 T CB -0.451 68.259 68.868 -0.264 0.000 0.865 255 T HN 0.254 nan 8.240 nan 0.000 0.435 256 K N 0.513 120.700 120.400 -0.354 0.000 2.097 256 K HA 0.008 4.327 4.320 -0.001 0.000 0.206 256 K C 2.220 178.635 176.600 -0.309 0.000 1.049 256 K CA 1.133 57.245 56.287 -0.292 0.000 0.933 256 K CB -0.314 32.020 32.500 -0.277 0.000 0.717 256 K HN 0.362 nan 8.250 nan 0.000 0.442 257 I N 0.767 121.062 120.570 -0.459 0.000 2.202 257 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 257 I C 2.494 178.387 176.117 -0.374 0.000 1.091 257 I CA 1.247 62.234 61.300 -0.521 0.000 1.368 257 I CB -0.224 37.255 38.000 -0.868 0.000 1.058 257 I HN 0.174 nan 8.210 nan 0.000 0.410 258 M N 0.155 119.549 119.600 -0.343 0.000 2.117 258 M HA -0.222 4.258 4.480 -0.001 0.000 0.262 258 M C 2.191 178.395 176.300 -0.160 0.000 1.065 258 M CA 1.865 57.039 55.300 -0.210 0.000 1.114 258 M CB -0.440 32.040 32.600 -0.200 0.000 1.361 258 M HN 0.189 nan 8.290 nan 0.000 0.408 259 E N -0.018 120.086 120.200 -0.159 0.000 2.153 259 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 259 E C 2.014 178.562 176.600 -0.087 0.000 0.988 259 E CA 1.652 57.981 56.400 -0.118 0.000 0.811 259 E CB -0.163 29.462 29.700 -0.125 0.000 0.746 259 E HN 0.538 nan 8.360 nan 0.000 0.466 260 S N 0.744 116.392 115.700 -0.087 0.000 2.474 260 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 260 S C 1.541 176.152 174.600 0.019 0.000 0.997 260 S CA 0.668 58.851 58.200 -0.029 0.000 0.949 260 S CB 0.092 63.283 63.200 -0.014 0.000 0.766 260 S HN 0.104 nan 8.310 nan 0.000 0.517 261 E N 0.702 120.905 120.200 0.004 0.000 2.474 261 E HA 0.228 4.577 4.350 -0.001 0.000 0.195 261 E C 1.282 177.879 176.600 -0.005 0.000 1.039 261 E CA 0.496 56.922 56.400 0.044 0.000 0.881 261 E CB 0.140 29.879 29.700 0.065 0.000 0.970 261 E HN 0.711 nan 8.360 nan 0.000 0.486 262 G N 1.888 110.670 108.800 -0.031 0.000 2.143 262 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.249 262 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.249 262 G C 0.343 175.210 174.900 -0.055 0.000 0.981 262 G CA 0.060 45.142 45.100 -0.031 0.000 0.665 262 G HN 0.281 nan 8.290 nan 0.000 0.528 263 I N 1.077 121.580 120.570 -0.111 0.000 2.256 263 I HA 0.631 4.801 4.170 -0.001 0.000 0.294 263 I C 0.577 176.685 176.117 -0.014 0.000 1.127 263 I CA -0.182 61.053 61.300 -0.108 0.000 1.247 263 I CB 0.303 38.108 38.000 -0.325 0.000 1.460 263 I HN 0.276 nan 8.210 nan 0.000 0.511 264 I N 0.000 120.549 120.570 -0.035 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 264 I CA 0.000 61.153 61.300 -0.246 0.000 1.566 264 I CB 0.000 37.893 38.000 -0.178 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494