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 2eb1_1_B DATA FIRST_RESID 2 DATA SEQUENCE NHLISGFENF EKKINYRFKN KAYLLQAFTH ASYHYNTITD CYQRLEFLGD DATA SEQUENCE AILDYLITKH LYEDPRQHSP GVLTDLRSAL VNNTIFASLA VKYDYHKYFK DATA SEQUENCE AVSPELFHVI DDFVQFQLEK XXXXXXXXXX XXXXXXXXXX EDIEVPKAMG DATA SEQUENCE DIFESLAGAI YMDSGMSLET VWQVYYPMMR PLIEKFSANV 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.425 175.510 -0.142 0.000 1.280 2 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 2 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 3 H N 1.056 120.083 119.070 -0.071 0.000 2.547 3 H HA 0.222 4.779 4.556 0.001 0.000 0.266 3 H C 1.485 176.727 175.328 -0.143 0.000 0.988 3 H CA 0.390 56.378 56.048 -0.100 0.000 1.147 3 H CB -0.074 29.637 29.762 -0.085 0.000 1.365 3 H HN 0.326 nan 8.280 nan 0.000 0.589 4 L N 0.497 121.704 121.223 -0.027 0.000 2.131 4 L HA -0.142 4.198 4.340 0.001 0.000 0.210 4 L C 1.894 178.536 176.870 -0.380 0.000 1.092 4 L CA 1.349 56.137 54.840 -0.086 0.000 0.759 4 L CB -0.134 41.924 42.059 -0.002 0.000 0.903 4 L HN 0.273 nan 8.230 nan 0.000 0.435 5 I N -4.127 116.191 120.570 -0.420 0.000 4.082 5 I HA 0.180 4.350 4.170 0.001 0.000 0.337 5 I C 1.063 176.815 176.117 -0.609 0.000 1.352 5 I CA -0.482 60.316 61.300 -0.836 0.000 1.097 5 I CB 0.135 37.924 38.000 -0.351 0.000 1.048 5 I HN 0.027 nan 8.210 nan 0.000 0.393 6 S N 1.139 116.661 115.700 -0.296 0.000 2.562 6 S HA 0.497 4.967 4.470 0.001 0.000 0.281 6 S C 1.279 175.823 174.600 -0.093 0.000 1.333 6 S CA 0.364 58.503 58.200 -0.101 0.000 1.052 6 S CB 1.010 64.255 63.200 0.075 0.000 0.884 6 S HN 0.966 nan 8.310 nan 0.000 0.506 7 G N 2.374 111.199 108.800 0.042 0.000 2.241 7 G HA2 -0.286 3.675 3.960 0.001 0.000 0.244 7 G HA3 -0.286 3.675 3.960 0.001 0.000 0.244 7 G C 0.643 175.731 174.900 0.313 0.000 0.998 7 G CA 0.306 45.507 45.100 0.169 0.000 0.621 7 G HN 0.707 nan 8.290 nan 0.000 0.519 8 F N 2.031 121.991 119.950 0.017 0.000 2.171 8 F HA -0.126 4.401 4.527 0.001 0.000 0.300 8 F C 2.924 178.697 175.800 -0.045 0.000 1.090 8 F CA 1.337 59.283 58.000 -0.089 0.000 1.293 8 F CB 0.010 38.973 39.000 -0.062 0.000 1.013 8 F HN 0.435 nan 8.300 nan 0.000 0.486 9 E N 1.216 121.535 120.200 0.198 0.000 2.147 9 E HA -0.282 4.069 4.350 0.001 0.000 0.199 9 E C 1.088 177.733 176.600 0.075 0.000 1.005 9 E CA 1.930 58.399 56.400 0.115 0.000 0.810 9 E CB -1.304 28.451 29.700 0.093 0.000 0.736 9 E HN 0.554 nan 8.360 nan 0.000 0.460 10 N N -0.095 118.665 118.700 0.101 0.000 2.244 10 N HA -0.049 4.691 4.740 0.001 0.000 0.183 10 N C 1.690 177.223 175.510 0.039 0.000 1.016 10 N CA 0.975 54.088 53.050 0.105 0.000 0.866 10 N CB -0.323 38.289 38.487 0.209 0.000 0.980 10 N HN 0.146 nan 8.380 nan 0.000 0.430 11 F N 2.067 121.804 119.950 -0.354 0.000 2.206 11 F HA -0.043 4.484 4.527 0.001 0.000 0.298 11 F C 2.056 177.738 175.800 -0.198 0.000 1.090 11 F CA 1.140 58.819 58.000 -0.534 0.000 1.323 11 F CB 0.137 38.396 39.000 -1.235 0.000 1.028 11 F HN 0.004 nan 8.300 nan 0.000 0.492 12 E N 0.246 120.362 120.200 -0.140 0.000 2.110 12 E HA -0.223 4.127 4.350 0.001 0.000 0.193 12 E C 2.057 178.579 176.600 -0.130 0.000 0.988 12 E CA 1.215 57.557 56.400 -0.097 0.000 0.804 12 E CB -0.123 29.608 29.700 0.053 0.000 0.745 12 E HN 0.468 nan 8.360 nan 0.000 0.458 13 K N 0.798 121.145 120.400 -0.088 0.000 2.057 13 K HA -0.141 4.180 4.320 0.001 0.000 0.206 13 K C 2.153 178.705 176.600 -0.079 0.000 1.050 13 K CA 0.917 57.169 56.287 -0.059 0.000 0.935 13 K CB -0.059 32.433 32.500 -0.014 0.000 0.715 13 K HN -0.150 nan 8.250 nan 0.000 0.439 14 K N 1.782 122.118 120.400 -0.106 0.000 2.103 14 K HA -0.138 4.183 4.320 0.001 0.000 0.207 14 K C 1.740 178.289 176.600 -0.085 0.000 1.048 14 K CA 1.357 57.609 56.287 -0.059 0.000 0.930 14 K CB -0.108 32.395 32.500 0.005 0.000 0.716 14 K HN 0.350 nan 8.250 nan 0.000 0.444 15 I N -3.703 116.689 120.570 -0.297 0.000 3.956 15 I HA 0.261 4.431 4.170 0.001 0.000 0.333 15 I C -0.070 175.960 176.117 -0.146 0.000 1.302 15 I CA -0.137 61.002 61.300 -0.268 0.000 1.122 15 I CB -0.080 37.620 38.000 -0.499 0.000 1.013 15 I HN 0.046 nan 8.210 nan 0.000 0.405 16 N N 1.778 120.418 118.700 -0.100 0.000 2.756 16 N HA -0.306 4.434 4.740 0.001 0.000 0.248 16 N C -1.042 174.483 175.510 0.025 0.000 1.062 16 N CA 0.887 53.912 53.050 -0.042 0.000 0.696 16 N CB -1.497 36.970 38.487 -0.033 0.000 0.946 16 N HN 0.815 nan 8.380 nan 0.000 0.548 17 Y N -0.248 119.973 120.300 -0.132 0.000 2.399 17 Y HA 0.435 4.986 4.550 0.001 0.000 0.327 17 Y C -0.648 175.201 175.900 -0.084 0.000 1.111 17 Y CA -1.071 56.949 58.100 -0.134 0.000 1.047 17 Y CB 1.066 39.415 38.460 -0.185 0.000 1.259 17 Y HN 0.197 nan 8.280 nan 0.000 0.434 18 R N 6.445 126.500 120.500 -0.742 0.000 2.343 18 R HA 0.450 4.790 4.340 0.001 0.000 0.320 18 R C -1.664 174.248 176.300 -0.648 0.000 0.956 18 R CA -0.455 55.401 56.100 -0.408 0.000 0.836 18 R CB 0.618 30.778 30.300 -0.234 0.000 1.151 18 R HN 0.625 nan 8.270 nan 0.000 0.450 19 F N 3.754 123.582 119.950 -0.203 0.000 2.529 19 F HA 0.105 4.633 4.527 0.002 0.000 0.365 19 F C 1.486 177.286 175.800 -0.001 0.000 1.102 19 F CA 0.273 58.279 58.000 0.010 0.000 1.271 19 F CB 1.195 40.316 39.000 0.201 0.000 1.120 19 F HN 0.608 nan 8.300 nan 0.000 0.579 20 K N 0.986 121.473 120.400 0.144 0.000 2.062 20 K HA -0.111 4.210 4.320 0.001 0.000 0.205 20 K C 0.379 177.108 176.600 0.214 0.000 1.051 20 K CA 0.951 57.320 56.287 0.137 0.000 0.941 20 K CB -0.024 32.539 32.500 0.106 0.000 0.719 20 K HN 0.319 nan 8.250 nan 0.000 0.440 21 N N 0.575 119.483 118.700 0.347 0.000 2.524 21 N HA 0.117 4.857 4.740 0.001 0.000 0.261 21 N C -0.550 175.148 175.510 0.314 0.000 0.998 21 N CA -0.133 53.085 53.050 0.279 0.000 0.915 21 N CB 1.217 39.847 38.487 0.238 0.000 1.187 21 N HN -0.188 nan 8.380 nan 0.000 0.507 22 K N 1.860 122.384 120.400 0.206 0.000 2.442 22 K HA 0.043 4.364 4.320 0.001 0.000 0.198 22 K C 1.632 178.267 176.600 0.058 0.000 1.044 22 K CA 1.006 57.379 56.287 0.143 0.000 0.948 22 K CB 0.087 32.697 32.500 0.184 0.000 0.762 22 K HN 0.630 nan 8.250 nan 0.000 0.472 23 A N 0.118 122.933 122.820 -0.008 0.000 1.948 23 A HA -0.219 4.102 4.320 0.001 0.000 0.220 23 A C 1.724 179.240 177.584 -0.114 0.000 1.177 23 A CA 1.405 53.380 52.037 -0.104 0.000 0.636 23 A CB -0.720 18.131 19.000 -0.248 0.000 0.815 23 A HN 0.397 nan 8.150 nan 0.000 0.449 24 Y N -1.439 118.915 120.300 0.091 0.000 2.263 24 Y HA -0.060 4.491 4.550 0.001 0.000 0.292 24 Y C 2.237 178.088 175.900 -0.081 0.000 1.130 24 Y CA 0.854 59.016 58.100 0.103 0.000 1.179 24 Y CB -0.160 38.475 38.460 0.292 0.000 0.998 24 Y HN 0.369 nan 8.280 nan 0.000 0.532 25 L N -0.151 120.873 121.223 -0.330 0.000 2.056 25 L HA -0.135 4.206 4.340 0.001 0.000 0.207 25 L C 2.094 178.899 176.870 -0.107 0.000 1.078 25 L CA 1.356 55.830 54.840 -0.610 0.000 0.749 25 L CB -0.934 40.380 42.059 -1.242 0.000 0.901 25 L HN 0.252 nan 8.230 nan 0.000 0.433 26 L N -0.145 121.158 121.223 0.132 0.000 2.017 26 L HA -0.231 4.109 4.340 0.001 0.000 0.208 26 L C 2.573 179.594 176.870 0.252 0.000 1.073 26 L CA 2.312 57.370 54.840 0.363 0.000 0.745 26 L CB -1.067 41.170 42.059 0.296 0.000 0.894 26 L HN 0.607 nan 8.230 nan 0.000 0.432 27 Q N -0.665 119.238 119.800 0.171 0.000 2.096 27 Q HA -0.224 4.117 4.340 0.001 0.000 0.204 27 Q C 2.092 178.218 176.000 0.210 0.000 0.982 27 Q CA 1.915 57.825 55.803 0.179 0.000 0.850 27 Q CB -0.251 28.588 28.738 0.170 0.000 0.901 27 Q HN 0.662 nan 8.270 nan 0.000 0.422 28 A N -0.326 122.572 122.820 0.130 0.000 1.972 28 A HA -0.134 4.187 4.320 0.001 0.000 0.219 28 A C 1.335 178.872 177.584 -0.079 0.000 1.169 28 A CA 1.107 53.138 52.037 -0.009 0.000 0.635 28 A CB -0.475 18.399 19.000 -0.208 0.000 0.810 28 A HN 0.495 nan 8.150 nan 0.000 0.446 29 F N -0.315 119.720 119.950 0.143 0.000 2.695 29 F HA 0.161 4.689 4.527 0.001 0.000 0.303 29 F C 0.560 176.479 175.800 0.199 0.000 1.091 29 F CA 0.266 58.374 58.000 0.179 0.000 1.300 29 F CB 0.271 39.296 39.000 0.042 0.000 1.071 29 F HN -0.136 nan 8.300 nan 0.000 0.578 30 T N 1.098 115.867 114.554 0.359 0.000 2.747 30 T HA 0.036 4.387 4.350 0.001 0.000 0.301 30 T C -0.043 174.770 174.700 0.189 0.000 0.952 30 T CA -0.165 62.057 62.100 0.203 0.000 0.983 30 T CB -0.199 68.783 68.868 0.190 0.000 0.930 30 T HN 0.158 nan 8.240 nan 0.000 0.494 31 H N 2.564 121.628 119.070 -0.011 0.000 2.690 31 H HA 0.243 4.799 4.556 0.001 0.000 0.365 31 H C 1.381 176.642 175.328 -0.113 0.000 1.142 31 H CA -0.022 55.962 56.048 -0.108 0.000 1.417 31 H CB 0.988 30.702 29.762 -0.080 0.000 1.446 31 H HN 0.688 nan 8.280 nan 0.000 0.599 32 A N 2.987 125.303 122.820 -0.840 0.000 2.032 32 A HA -0.219 4.101 4.320 0.001 0.000 0.221 32 A C 2.351 179.842 177.584 -0.156 0.000 1.165 32 A CA 1.987 53.751 52.037 -0.455 0.000 0.645 32 A CB -0.738 17.973 19.000 -0.481 0.000 0.807 32 A HN 0.760 nan 8.150 nan 0.000 0.453 33 S N -2.614 113.116 115.700 0.050 0.000 2.561 33 S HA -0.001 4.469 4.470 0.001 0.000 0.225 33 S C 0.607 175.266 174.600 0.099 0.000 0.977 33 S CA 0.113 58.421 58.200 0.181 0.000 0.926 33 S CB -0.458 62.952 63.200 0.349 0.000 0.769 33 S HN 0.464 nan 8.310 nan 0.000 0.533 34 Y N 4.327 124.609 120.300 -0.030 0.000 2.632 34 Y HA 0.276 4.827 4.550 0.001 0.000 0.336 34 Y C 1.237 177.061 175.900 -0.126 0.000 1.237 34 Y CA -1.613 56.429 58.100 -0.097 0.000 1.595 34 Y CB -0.660 37.786 38.460 -0.022 0.000 1.508 34 Y HN 0.451 nan 8.280 nan 0.000 0.480 35 H N 0.113 118.965 119.070 -0.364 0.000 2.546 35 H HA -0.107 4.449 4.556 0.001 0.000 0.277 35 H C 0.757 175.815 175.328 -0.450 0.000 1.004 35 H CA 1.231 57.058 56.048 -0.369 0.000 1.231 35 H CB -0.751 28.786 29.762 -0.375 0.000 1.382 35 H HN 0.526 nan 8.280 nan 0.000 0.580 36 Y N 0.544 120.526 120.300 -0.529 0.000 2.421 36 Y HA -0.048 4.502 4.550 0.001 0.000 0.292 36 Y C 0.970 176.775 175.900 -0.159 0.000 1.136 36 Y CA 0.657 58.537 58.100 -0.366 0.000 1.255 36 Y CB -0.218 37.844 38.460 -0.664 0.000 0.991 36 Y HN 0.291 nan 8.280 nan 0.000 0.552 37 N N 0.601 119.334 118.700 0.055 0.000 2.437 37 N HA 0.030 4.770 4.740 0.001 0.000 0.243 37 N C -0.091 175.475 175.510 0.094 0.000 1.041 37 N CA 0.210 53.364 53.050 0.174 0.000 0.940 37 N CB 0.561 39.237 38.487 0.315 0.000 1.133 37 N HN 0.171 nan 8.380 nan 0.000 0.506 38 T N 1.033 115.630 114.554 0.071 0.000 3.331 38 T HA 0.217 4.568 4.350 0.001 0.000 0.282 38 T C 0.906 175.629 174.700 0.039 0.000 1.010 38 T CA -0.425 61.701 62.100 0.043 0.000 0.928 38 T CB -0.322 68.562 68.868 0.025 0.000 1.154 38 T HN 0.359 nan 8.240 nan 0.000 0.516 39 I N 1.724 122.323 120.570 0.049 0.000 4.244 39 I HA 0.340 4.510 4.170 0.001 0.000 0.318 39 I C 0.513 176.649 176.117 0.031 0.000 1.282 39 I CA 0.573 61.893 61.300 0.034 0.000 1.276 39 I CB 0.920 38.939 38.000 0.031 0.000 1.183 39 I HN 0.440 nan 8.210 nan 0.000 0.431 40 T N -1.756 112.827 114.554 0.048 0.000 2.942 40 T HA 0.422 4.773 4.350 0.001 0.000 0.289 40 T C -0.096 174.637 174.700 0.055 0.000 1.044 40 T CA -0.759 61.368 62.100 0.046 0.000 1.023 40 T CB 1.470 70.370 68.868 0.054 0.000 1.123 40 T HN -0.050 nan 8.240 nan 0.000 0.512 41 D N 0.209 120.640 120.400 0.053 0.000 2.346 41 D HA 0.151 4.792 4.640 0.001 0.000 0.236 41 D C 1.036 177.369 176.300 0.055 0.000 1.259 41 D CA -0.422 53.605 54.000 0.045 0.000 0.898 41 D CB 0.577 41.407 40.800 0.051 0.000 1.178 41 D HN 0.942 nan 8.370 nan 0.000 0.457 42 C N 1.342 120.647 119.300 0.008 0.000 2.633 42 C HA 0.220 4.680 4.460 0.001 0.000 0.345 42 C C 1.984 176.984 174.990 0.017 0.000 1.384 42 C CA -0.589 58.406 59.018 -0.039 0.000 2.418 42 C CB -0.897 26.728 27.740 -0.191 0.000 2.425 42 C HN 0.670 nan 8.230 nan 0.000 0.705 43 Y N -0.473 119.874 120.300 0.078 0.000 2.616 43 Y HA 0.116 4.667 4.550 0.001 0.000 0.296 43 Y C 2.153 178.108 175.900 0.092 0.000 1.154 43 Y CA 1.115 59.269 58.100 0.091 0.000 1.325 43 Y CB -1.486 37.036 38.460 0.103 0.000 1.007 43 Y HN 0.756 nan 8.280 nan 0.000 0.542 44 Q N 0.861 120.736 119.800 0.126 0.000 2.096 44 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 44 Q C 2.228 178.346 176.000 0.197 0.000 0.982 44 Q CA 1.957 57.868 55.803 0.180 0.000 0.850 44 Q CB -0.186 28.554 28.738 0.003 0.000 0.901 44 Q HN 0.552 nan 8.270 nan 0.000 0.422 45 R N 0.179 120.762 120.500 0.137 0.000 2.096 45 R HA -0.083 4.258 4.340 0.001 0.000 0.235 45 R C 2.232 178.666 176.300 0.223 0.000 1.127 45 R CA 0.973 57.160 56.100 0.146 0.000 0.968 45 R CB -0.200 30.156 30.300 0.094 0.000 0.861 45 R HN 0.262 nan 8.270 nan 0.000 0.440 46 L N 0.327 121.677 121.223 0.213 0.000 2.156 46 L HA -0.123 4.218 4.340 0.001 0.000 0.208 46 L C 2.570 179.528 176.870 0.146 0.000 1.095 46 L CA 1.032 55.980 54.840 0.180 0.000 0.770 46 L CB -0.399 41.768 42.059 0.179 0.000 0.914 46 L HN 0.304 nan 8.230 nan 0.000 0.439 47 E N 0.508 120.832 120.200 0.207 0.000 2.051 47 E HA -0.285 4.065 4.350 0.001 0.000 0.192 47 E C 2.187 178.887 176.600 0.166 0.000 0.991 47 E CA 1.402 57.906 56.400 0.173 0.000 0.799 47 E CB -0.135 29.726 29.700 0.269 0.000 0.748 47 E HN 0.373 nan 8.360 nan 0.000 0.449 48 F N 1.212 121.202 119.950 0.065 0.000 2.095 48 F HA -0.239 4.289 4.527 0.001 0.000 0.298 48 F C 2.083 177.877 175.800 -0.010 0.000 1.104 48 F CA 1.480 59.501 58.000 0.034 0.000 1.232 48 F CB -0.347 38.675 39.000 0.035 0.000 0.987 48 F HN 0.144 nan 8.300 nan 0.000 0.475 49 L N 0.617 121.861 121.223 0.035 0.000 2.044 49 L HA 0.108 4.449 4.340 0.001 0.000 0.205 49 L C 2.521 179.241 176.870 -0.251 0.000 1.075 49 L CA 2.214 56.961 54.840 -0.156 0.000 0.747 49 L CB -1.605 40.430 42.059 -0.041 0.000 0.903 49 L HN 0.201 nan 8.230 nan 0.000 0.435 50 G N -1.080 107.620 108.800 -0.167 0.000 2.432 50 G HA2 -0.315 3.646 3.960 0.001 0.000 0.219 50 G HA3 -0.315 3.646 3.960 0.001 0.000 0.219 50 G C 1.383 176.174 174.900 -0.180 0.000 1.135 50 G CA 0.819 45.789 45.100 -0.216 0.000 0.767 50 G HN 0.492 nan 8.290 nan 0.000 0.550 51 D N 1.434 121.767 120.400 -0.112 0.000 2.092 51 D HA -0.101 4.540 4.640 0.001 0.000 0.193 51 D C 2.730 178.976 176.300 -0.090 0.000 0.994 51 D CA 1.571 55.547 54.000 -0.041 0.000 0.828 51 D CB -0.467 40.308 40.800 -0.043 0.000 0.963 51 D HN 0.234 nan 8.370 nan 0.000 0.450 52 A N 0.347 123.043 122.820 -0.207 0.000 1.930 52 A HA -0.061 4.260 4.320 0.001 0.000 0.217 52 A C 2.672 180.161 177.584 -0.158 0.000 1.175 52 A CA 0.994 52.914 52.037 -0.194 0.000 0.627 52 A CB -0.717 18.111 19.000 -0.287 0.000 0.815 52 A HN 0.371 nan 8.150 nan 0.000 0.443 53 I N -0.219 120.211 120.570 -0.233 0.000 2.118 53 I HA -0.315 3.856 4.170 0.001 0.000 0.241 53 I C 2.418 178.456 176.117 -0.132 0.000 1.070 53 I CA 1.480 62.646 61.300 -0.224 0.000 1.327 53 I CB -0.315 37.471 38.000 -0.356 0.000 1.034 53 I HN 0.308 nan 8.210 nan 0.000 0.405 54 L N -0.149 120.993 121.223 -0.136 0.000 2.093 54 L HA -0.236 4.105 4.340 0.001 0.000 0.208 54 L C 2.314 179.195 176.870 0.018 0.000 1.085 54 L CA 1.179 55.982 54.840 -0.062 0.000 0.755 54 L CB -0.702 41.344 42.059 -0.022 0.000 0.904 54 L HN 0.317 nan 8.230 nan 0.000 0.435 55 D N -0.330 120.095 120.400 0.042 0.000 2.104 55 D HA -0.280 4.360 4.640 0.001 0.000 0.194 55 D C 2.019 178.310 176.300 -0.015 0.000 0.994 55 D CA 1.462 55.482 54.000 0.032 0.000 0.830 55 D CB -0.072 40.737 40.800 0.016 0.000 0.959 55 D HN 0.332 nan 8.370 nan 0.000 0.452 56 Y N 0.959 121.173 120.300 -0.144 0.000 2.114 56 Y HA -0.127 4.423 4.550 0.001 0.000 0.284 56 Y C 2.284 178.033 175.900 -0.252 0.000 1.143 56 Y CA 1.513 59.507 58.100 -0.177 0.000 1.135 56 Y CB -0.558 37.789 38.460 -0.188 0.000 0.980 56 Y HN -0.030 nan 8.280 nan 0.000 0.499 57 L N -0.369 120.561 121.223 -0.487 0.000 2.046 57 L HA -0.223 4.118 4.340 0.001 0.000 0.208 57 L C 2.436 178.771 176.870 -0.891 0.000 1.077 57 L CA 1.496 55.780 54.840 -0.926 0.000 0.747 57 L CB -0.502 40.932 42.059 -1.042 0.000 0.896 57 L HN 0.293 nan 8.230 nan 0.000 0.432 58 I N -0.936 119.362 120.570 -0.454 0.000 2.233 58 I HA -0.244 3.927 4.170 0.001 0.000 0.243 58 I C 2.514 178.593 176.117 -0.062 0.000 1.093 58 I CA 1.291 62.514 61.300 -0.129 0.000 1.380 58 I CB -0.448 37.606 38.000 0.090 0.000 1.067 58 I HN 0.193 nan 8.210 nan 0.000 0.413 59 T N 0.695 115.178 114.554 -0.118 0.000 2.665 59 T HA -0.284 4.067 4.350 0.001 0.000 0.268 59 T C 1.939 176.580 174.700 -0.099 0.000 1.035 59 T CA 1.803 63.858 62.100 -0.074 0.000 1.151 59 T CB -0.230 68.587 68.868 -0.085 0.000 0.862 59 T HN 0.303 nan 8.240 nan 0.000 0.438 60 K N -0.129 120.080 120.400 -0.318 0.000 2.026 60 K HA -0.220 4.101 4.320 0.001 0.000 0.208 60 K C 2.263 178.801 176.600 -0.103 0.000 1.048 60 K CA 1.835 57.929 56.287 -0.323 0.000 0.929 60 K CB -0.265 31.831 32.500 -0.673 0.000 0.713 60 K HN 0.458 nan 8.250 nan 0.000 0.439 61 H N 0.501 119.454 119.070 -0.195 0.000 2.352 61 H HA -0.091 4.465 4.556 0.001 0.000 0.299 61 H C 1.931 177.312 175.328 0.088 0.000 1.097 61 H CA 2.182 58.221 56.048 -0.014 0.000 1.311 61 H CB -0.105 29.724 29.762 0.111 0.000 1.377 61 H HN 0.160 nan 8.280 nan 0.000 0.504 62 L N -0.899 120.440 121.223 0.193 0.000 2.046 62 L HA -0.204 4.136 4.340 0.001 0.000 0.208 62 L C 2.246 179.214 176.870 0.163 0.000 1.077 62 L CA 1.598 56.556 54.840 0.196 0.000 0.747 62 L CB -0.597 41.564 42.059 0.171 0.000 0.896 62 L HN 0.380 nan 8.230 nan 0.000 0.432 63 Y N 0.928 121.232 120.300 0.007 0.000 2.242 63 Y HA -0.201 4.349 4.550 0.001 0.000 0.291 63 Y C 2.356 178.229 175.900 -0.044 0.000 1.137 63 Y CA 1.508 59.604 58.100 -0.008 0.000 1.181 63 Y CB 0.042 38.479 38.460 -0.039 0.000 0.989 63 Y HN 0.165 nan 8.280 nan 0.000 0.527 64 E N 0.129 120.385 120.200 0.094 0.000 2.482 64 E HA -0.121 4.229 4.350 0.001 0.000 0.196 64 E C 0.161 176.677 176.600 -0.140 0.000 1.047 64 E CA 0.120 56.511 56.400 -0.014 0.000 0.869 64 E CB -0.126 29.566 29.700 -0.015 0.000 0.836 64 E HN 0.390 nan 8.360 nan 0.000 0.520 65 D N 1.706 122.007 120.400 -0.164 0.000 2.450 65 D HA -0.044 4.597 4.640 0.001 0.000 0.247 65 D C -1.335 174.841 176.300 -0.207 0.000 1.162 65 D CA -1.434 52.460 54.000 -0.177 0.000 0.879 65 D CB 1.220 41.981 40.800 -0.065 0.000 1.163 65 D HN -0.045 nan 8.370 nan 0.000 0.472 66 P HA -0.146 nan 4.420 nan 0.000 0.221 66 P C 0.818 178.003 177.300 -0.192 0.000 1.145 66 P CA 0.824 63.836 63.100 -0.147 0.000 0.795 66 P CB 0.146 31.790 31.700 -0.092 0.000 0.775 67 R N -0.303 120.035 120.500 -0.270 0.000 2.377 67 R HA -0.029 4.311 4.340 0.001 0.000 0.207 67 R C 0.433 176.509 176.300 -0.374 0.000 1.075 67 R CA 0.203 56.108 56.100 -0.326 0.000 1.035 67 R CB -0.690 29.369 30.300 -0.402 0.000 0.857 67 R HN 0.166 nan 8.270 nan 0.000 0.475 68 Q N 1.452 121.036 119.800 -0.361 0.000 2.437 68 Q HA -0.201 4.139 4.340 0.001 0.000 0.354 68 Q C -0.765 175.105 176.000 -0.216 0.000 1.402 68 Q CA 0.946 56.583 55.803 -0.278 0.000 1.020 68 Q CB -1.597 27.026 28.738 -0.191 0.000 1.220 68 Q HN 0.516 nan 8.270 nan 0.000 0.368 69 H N -0.092 118.927 119.070 -0.085 0.000 3.038 69 H HA 0.069 4.625 4.556 0.001 0.000 0.338 69 H C 1.219 176.517 175.328 -0.050 0.000 1.041 69 H CA 0.877 56.897 56.048 -0.047 0.000 1.394 69 H CB 0.516 30.265 29.762 -0.022 0.000 1.357 69 H HN 0.542 nan 8.280 nan 0.000 0.600 70 S N 3.341 119.100 115.700 0.099 0.000 2.576 70 S HA 0.008 4.479 4.470 0.001 0.000 0.272 70 S C -1.546 173.086 174.600 0.053 0.000 1.352 70 S CA -1.148 57.082 58.200 0.050 0.000 1.021 70 S CB 1.092 64.314 63.200 0.037 0.000 0.887 70 S HN 0.352 nan 8.310 nan 0.000 0.542 71 P HA -0.047 nan 4.420 nan 0.000 0.216 71 P C 1.727 179.042 177.300 0.024 0.000 1.153 71 P CA 1.875 64.996 63.100 0.035 0.000 0.858 71 P CB -0.602 31.115 31.700 0.029 0.000 0.789 72 G N -0.413 108.396 108.800 0.016 0.000 2.421 72 G HA2 -0.223 3.738 3.960 0.001 0.000 0.216 72 G HA3 -0.223 3.738 3.960 0.001 0.000 0.216 72 G C 1.681 176.578 174.900 -0.005 0.000 1.171 72 G CA 0.751 45.854 45.100 0.004 0.000 0.775 72 G HN 0.172 nan 8.290 nan 0.000 0.543 73 V N 0.919 120.834 119.914 0.002 0.000 2.358 73 V HA -0.106 4.015 4.120 0.001 0.000 0.246 73 V C 2.934 178.989 176.094 -0.066 0.000 1.047 73 V CA 1.389 63.673 62.300 -0.027 0.000 1.035 73 V CB -0.428 31.399 31.823 0.006 0.000 0.658 73 V HN 0.342 nan 8.190 nan 0.000 0.452 74 L N -0.380 120.832 121.223 -0.018 0.000 2.012 74 L HA -0.227 4.114 4.340 0.001 0.000 0.210 74 L C 2.638 179.503 176.870 -0.008 0.000 1.073 74 L CA 2.132 56.967 54.840 -0.009 0.000 0.748 74 L CB -1.019 41.074 42.059 0.056 0.000 0.891 74 L HN 0.346 nan 8.230 nan 0.000 0.431 75 T N -0.987 113.565 114.554 -0.003 0.000 2.708 75 T HA -0.177 4.173 4.350 0.001 0.000 0.266 75 T C 1.466 176.150 174.700 -0.026 0.000 1.037 75 T CA 1.545 63.640 62.100 -0.008 0.000 1.146 75 T CB -0.225 68.639 68.868 -0.005 0.000 0.865 75 T HN 0.318 nan 8.240 nan 0.000 0.435 76 D N 1.010 121.385 120.400 -0.041 0.000 2.117 76 D HA -0.003 4.638 4.640 0.001 0.000 0.197 76 D C 2.135 178.392 176.300 -0.071 0.000 0.987 76 D CA 0.755 54.718 54.000 -0.063 0.000 0.829 76 D CB -0.383 40.375 40.800 -0.071 0.000 0.961 76 D HN 0.306 nan 8.370 nan 0.000 0.460 77 L N 0.174 121.360 121.223 -0.061 0.000 2.093 77 L HA -0.087 4.253 4.340 0.001 0.000 0.208 77 L C 2.595 179.484 176.870 0.031 0.000 1.085 77 L CA 0.784 55.610 54.840 -0.023 0.000 0.755 77 L CB -0.201 41.827 42.059 -0.051 0.000 0.904 77 L HN -0.042 nan 8.230 nan 0.000 0.435 78 R N -0.178 120.332 120.500 0.017 0.000 2.066 78 R HA -0.140 4.200 4.340 0.001 0.000 0.232 78 R C 2.428 178.732 176.300 0.007 0.000 1.131 78 R CA 1.732 57.852 56.100 0.034 0.000 0.955 78 R CB -0.106 30.208 30.300 0.023 0.000 0.851 78 R HN 0.169 nan 8.270 nan 0.000 0.432 79 S N 0.294 115.980 115.700 -0.024 0.000 2.383 79 S HA -0.162 4.309 4.470 0.001 0.000 0.229 79 S C 1.882 176.443 174.600 -0.064 0.000 1.030 79 S CA 1.297 59.466 58.200 -0.052 0.000 1.002 79 S CB -0.189 62.973 63.200 -0.062 0.000 0.829 79 S HN 0.584 nan 8.310 nan 0.000 0.467 80 A N 0.334 123.114 122.820 -0.065 0.000 2.067 80 A HA 0.234 4.555 4.320 0.001 0.000 0.217 80 A C 1.891 179.539 177.584 0.107 0.000 1.156 80 A CA 0.701 52.683 52.037 -0.091 0.000 0.683 80 A CB -0.273 18.514 19.000 -0.355 0.000 0.808 80 A HN 0.465 nan 8.150 nan 0.000 0.455 81 L N -1.154 120.155 121.223 0.144 0.000 2.515 81 L HA 0.150 4.491 4.340 0.001 0.000 0.223 81 L C -0.127 176.800 176.870 0.096 0.000 1.079 81 L CA 0.147 55.120 54.840 0.222 0.000 0.857 81 L CB 0.723 42.947 42.059 0.276 0.000 1.050 81 L HN 0.052 nan 8.230 nan 0.000 0.476 82 V N 2.102 121.979 119.914 -0.061 0.000 2.235 82 V HA 0.319 4.439 4.120 0.001 0.000 0.266 82 V C -0.987 174.846 176.094 -0.435 0.000 1.055 82 V CA -0.488 61.645 62.300 -0.278 0.000 0.844 82 V CB 0.162 31.950 31.823 -0.058 0.000 1.097 82 V HN 0.545 nan 8.190 nan 0.000 0.453 83 N N 0.963 119.241 118.700 -0.703 0.000 2.710 83 N HA 0.234 4.975 4.740 0.001 0.000 0.257 83 N C 0.224 175.416 175.510 -0.530 0.000 1.327 83 N CA -0.850 51.913 53.050 -0.478 0.000 0.861 83 N CB 1.043 39.394 38.487 -0.228 0.000 1.532 83 N HN -0.029 nan 8.380 nan 0.000 0.499 84 N N -0.676 117.856 118.700 -0.280 0.000 2.244 84 N HA -0.095 4.645 4.740 0.001 0.000 0.183 84 N C 0.722 176.166 175.510 -0.109 0.000 1.016 84 N CA 1.924 54.888 53.050 -0.144 0.000 0.866 84 N CB 0.071 38.507 38.487 -0.084 0.000 0.980 84 N HN 0.638 nan 8.380 nan 0.000 0.430 85 T N 0.714 115.204 114.554 -0.107 0.000 2.737 85 T HA -0.047 4.303 4.350 0.001 0.000 0.265 85 T C 1.701 176.410 174.700 0.016 0.000 1.038 85 T CA 0.732 62.805 62.100 -0.045 0.000 1.144 85 T CB -0.080 68.782 68.868 -0.011 0.000 0.866 85 T HN 0.172 nan 8.240 nan 0.000 0.434 86 I N 0.740 121.312 120.570 0.002 0.000 2.226 86 I HA -0.078 4.093 4.170 0.001 0.000 0.245 86 I C 2.150 178.291 176.117 0.040 0.000 1.100 86 I CA 1.273 62.606 61.300 0.056 0.000 1.374 86 I CB -1.177 36.886 38.000 0.106 0.000 1.057 86 I HN 0.173 nan 8.210 nan 0.000 0.413 87 F N 1.429 121.251 119.950 -0.213 0.000 2.134 87 F HA -0.140 4.387 4.527 0.001 0.000 0.299 87 F C 2.676 178.179 175.800 -0.495 0.000 1.097 87 F CA 0.947 58.668 58.000 -0.466 0.000 1.264 87 F CB -1.494 37.452 39.000 -0.089 0.000 1.001 87 F HN 0.053 nan 8.300 nan 0.000 0.479 88 A N -0.413 122.372 122.820 -0.058 0.000 1.902 88 A HA -0.173 4.147 4.320 0.001 0.000 0.217 88 A C 2.467 180.079 177.584 0.047 0.000 1.181 88 A CA 2.067 54.046 52.037 -0.097 0.000 0.623 88 A CB -1.083 17.754 19.000 -0.273 0.000 0.818 88 A HN 0.334 nan 8.150 nan 0.000 0.443 89 S N 0.030 115.806 115.700 0.128 0.000 2.370 89 S HA -0.118 4.352 4.470 0.001 0.000 0.226 89 S C 1.819 176.405 174.600 -0.023 0.000 1.033 89 S CA 1.571 59.855 58.200 0.140 0.000 1.011 89 S CB -0.474 62.788 63.200 0.103 0.000 0.852 89 S HN 0.507 nan 8.310 nan 0.000 0.457 90 L N 0.977 122.080 121.223 -0.201 0.000 2.109 90 L HA -0.062 4.279 4.340 0.001 0.000 0.207 90 L C 2.821 179.565 176.870 -0.210 0.000 1.086 90 L CA 0.991 55.675 54.840 -0.259 0.000 0.760 90 L CB -0.758 40.929 42.059 -0.620 0.000 0.910 90 L HN 0.322 nan 8.230 nan 0.000 0.437 91 A N -0.127 122.435 122.820 -0.430 0.000 1.865 91 A HA -0.171 4.149 4.320 0.001 0.000 0.217 91 A C 2.334 179.981 177.584 0.105 0.000 1.191 91 A CA 1.884 53.657 52.037 -0.439 0.000 0.623 91 A CB -0.904 17.873 19.000 -0.372 0.000 0.826 91 A HN 0.174 nan 8.150 nan 0.000 0.444 92 V N 0.109 120.074 119.914 0.086 0.000 2.490 92 V HA -0.241 3.879 4.120 0.001 0.000 0.250 92 V C 2.528 178.692 176.094 0.117 0.000 1.061 92 V CA 2.350 64.683 62.300 0.055 0.000 1.064 92 V CB -0.582 31.198 31.823 -0.072 0.000 0.670 92 V HN 0.692 nan 8.190 nan 0.000 0.461 93 K N -0.660 119.799 120.400 0.098 0.000 2.097 93 K HA -0.159 4.162 4.320 0.001 0.000 0.206 93 K C 1.352 177.954 176.600 0.004 0.000 1.049 93 K CA 1.617 57.916 56.287 0.019 0.000 0.933 93 K CB -0.126 32.370 32.500 -0.006 0.000 0.717 93 K HN 0.552 nan 8.250 nan 0.000 0.442 94 Y N 0.926 121.390 120.300 0.273 0.000 2.683 94 Y HA 0.091 4.641 4.550 0.001 0.000 0.297 94 Y C -0.346 175.929 175.900 0.625 0.000 1.147 94 Y CA -0.277 58.069 58.100 0.410 0.000 1.274 94 Y CB 0.581 39.329 38.460 0.480 0.000 1.143 94 Y HN 0.158 nan 8.280 nan 0.000 0.527 95 D N -2.291 118.494 120.400 0.642 0.000 3.076 95 D HA -0.305 4.336 4.640 0.001 0.000 0.218 95 D C 0.827 177.488 176.300 0.603 0.000 1.156 95 D CA 0.920 55.259 54.000 0.566 0.000 0.921 95 D CB -1.609 39.450 40.800 0.432 0.000 1.113 95 D HN 0.546 nan 8.370 nan 0.000 0.418 96 Y N 0.017 120.668 120.300 0.585 0.000 2.207 96 Y HA -0.286 4.265 4.550 0.001 0.000 0.287 96 Y C 2.703 178.822 175.900 0.364 0.000 1.156 96 Y CA 1.579 59.985 58.100 0.510 0.000 1.182 96 Y CB -0.168 38.602 38.460 0.518 0.000 0.979 96 Y HN 0.455 nan 8.280 nan 0.000 0.521 97 H N -0.079 119.182 119.070 0.318 0.000 2.489 97 H HA -0.080 4.477 4.556 0.001 0.000 0.293 97 H C 1.247 176.624 175.328 0.081 0.000 1.066 97 H CA 1.173 57.316 56.048 0.158 0.000 1.305 97 H CB -0.488 29.317 29.762 0.072 0.000 1.386 97 H HN 0.345 nan 8.280 nan 0.000 0.551 98 K N 0.047 120.111 120.400 -0.559 0.000 2.296 98 K HA -0.030 4.291 4.320 0.001 0.000 0.200 98 K C 0.742 176.888 176.600 -0.757 0.000 1.048 98 K CA 0.838 56.698 56.287 -0.711 0.000 0.966 98 K CB 0.164 32.055 32.500 -1.015 0.000 0.754 98 K HN 0.364 nan 8.250 nan 0.000 0.466 99 Y N -0.931 119.202 120.300 -0.277 0.000 2.444 99 Y HA 0.176 4.726 4.550 0.001 0.000 0.249 99 Y C 0.543 176.264 175.900 -0.299 0.000 1.134 99 Y CA -1.173 56.631 58.100 -0.493 0.000 1.261 99 Y CB -0.025 37.683 38.460 -1.254 0.000 1.143 99 Y HN -0.098 nan 8.280 nan 0.000 0.523 100 F N 3.158 123.115 119.950 0.011 0.000 2.629 100 F HA 0.094 4.621 4.527 0.001 0.000 0.377 100 F C 0.128 175.972 175.800 0.073 0.000 1.101 100 F CA 0.144 58.294 58.000 0.250 0.000 1.301 100 F CB 0.462 39.617 39.000 0.258 0.000 1.062 100 F HN -0.138 nan 8.300 nan 0.000 0.583 101 K N 6.030 126.148 120.400 -0.471 0.000 2.450 101 K HA 0.763 5.084 4.320 0.001 0.000 0.257 101 K C -1.030 175.123 176.600 -0.746 0.000 0.953 101 K CA -0.798 55.042 56.287 -0.746 0.000 0.844 101 K CB 1.758 33.597 32.500 -1.102 0.000 1.103 101 K HN 0.685 nan 8.250 nan 0.000 0.429 102 A N 1.722 124.322 122.820 -0.368 0.000 2.602 102 A HA 0.663 4.984 4.320 0.001 0.000 0.290 102 A C -1.454 176.264 177.584 0.223 0.000 1.114 102 A CA -0.678 51.343 52.037 -0.027 0.000 0.683 102 A CB 1.673 20.530 19.000 -0.239 0.000 1.281 102 A HN 0.316 nan 8.150 nan 0.000 0.416 103 V N 1.597 121.627 119.914 0.193 0.000 2.327 103 V HA 0.681 4.801 4.120 0.001 0.000 0.272 103 V C -0.175 176.000 176.094 0.134 0.000 1.019 103 V CA 0.101 62.487 62.300 0.144 0.000 0.814 103 V CB 0.613 32.455 31.823 0.031 0.000 1.040 103 V HN 1.060 nan 8.190 nan 0.000 0.440 104 S N 5.765 121.552 115.700 0.145 0.000 2.461 104 S HA 0.431 4.902 4.470 0.001 0.000 0.245 104 S C -2.283 172.425 174.600 0.180 0.000 1.039 104 S CA -0.564 57.724 58.200 0.146 0.000 1.077 104 S CB 2.062 65.338 63.200 0.126 0.000 1.171 104 S HN 0.377 nan 8.310 nan 0.000 0.433 105 P HA -0.054 nan 4.420 nan 0.000 0.218 105 P C 0.953 178.392 177.300 0.231 0.000 1.148 105 P CA 1.105 64.295 63.100 0.150 0.000 0.822 105 P CB 0.238 31.983 31.700 0.074 0.000 0.784 106 E N -0.467 119.847 120.200 0.190 0.000 2.051 106 E HA -0.124 4.226 4.350 0.001 0.000 0.192 106 E C 2.017 178.737 176.600 0.200 0.000 0.991 106 E CA 0.978 57.493 56.400 0.191 0.000 0.799 106 E CB -1.087 28.694 29.700 0.135 0.000 0.748 106 E HN 0.199 nan 8.360 nan 0.000 0.449 107 L N -0.267 121.067 121.223 0.185 0.000 2.093 107 L HA -0.107 4.234 4.340 0.001 0.000 0.208 107 L C 2.212 179.204 176.870 0.204 0.000 1.085 107 L CA 0.739 55.676 54.840 0.161 0.000 0.755 107 L CB -0.271 41.891 42.059 0.173 0.000 0.904 107 L HN 0.147 nan 8.230 nan 0.000 0.435 108 F N 0.076 120.118 119.950 0.154 0.000 2.126 108 F HA -0.308 4.219 4.527 0.001 0.000 0.299 108 F C 2.578 178.491 175.800 0.190 0.000 1.096 108 F CA 2.042 60.139 58.000 0.161 0.000 1.255 108 F CB -0.355 38.724 39.000 0.133 0.000 0.997 108 F HN 0.113 nan 8.300 nan 0.000 0.479 109 H N -1.302 117.930 119.070 0.271 0.000 2.299 109 H HA -0.165 4.392 4.556 0.001 0.000 0.302 109 H C 2.489 177.824 175.328 0.012 0.000 1.078 109 H CA 1.435 57.583 56.048 0.166 0.000 1.323 109 H CB -0.311 29.560 29.762 0.183 0.000 1.381 109 H HN 0.268 nan 8.280 nan 0.000 0.498 110 V N 0.955 120.882 119.914 0.022 0.000 2.343 110 V HA -0.218 3.902 4.120 0.001 0.000 0.247 110 V C 2.295 178.354 176.094 -0.059 0.000 1.051 110 V CA 1.885 64.130 62.300 -0.090 0.000 1.036 110 V CB -0.464 31.307 31.823 -0.087 0.000 0.654 110 V HN 0.422 nan 8.190 nan 0.000 0.451 111 I N 0.350 120.878 120.570 -0.071 0.000 2.179 111 I HA -0.217 3.954 4.170 0.001 0.000 0.242 111 I C 2.320 178.392 176.117 -0.074 0.000 1.088 111 I CA 2.279 63.534 61.300 -0.074 0.000 1.357 111 I CB -0.492 37.448 38.000 -0.100 0.000 1.051 111 I HN 0.447 nan 8.210 nan 0.000 0.409 112 D N 0.935 121.200 120.400 -0.226 0.000 2.097 112 D HA -0.227 4.413 4.640 0.001 0.000 0.195 112 D C 1.758 178.031 176.300 -0.045 0.000 0.989 112 D CA 1.501 55.360 54.000 -0.235 0.000 0.827 112 D CB 0.037 40.527 40.800 -0.517 0.000 0.966 112 D HN 0.170 nan 8.370 nan 0.000 0.456 113 D N -0.686 119.725 120.400 0.018 0.000 2.104 113 D HA -0.187 4.454 4.640 0.001 0.000 0.194 113 D C 1.764 178.116 176.300 0.088 0.000 0.994 113 D CA 0.694 54.726 54.000 0.054 0.000 0.830 113 D CB -0.565 40.234 40.800 -0.002 0.000 0.959 113 D HN 0.320 nan 8.370 nan 0.000 0.452 114 F N 0.916 120.826 119.950 -0.067 0.000 2.102 114 F HA -0.199 4.329 4.527 0.001 0.000 0.298 114 F C 2.253 178.046 175.800 -0.011 0.000 1.105 114 F CA 0.946 58.926 58.000 -0.034 0.000 1.239 114 F CB -0.059 38.887 39.000 -0.089 0.000 0.991 114 F HN -0.217 nan 8.300 nan 0.000 0.474 115 V N 0.382 120.260 119.914 -0.060 0.000 2.407 115 V HA -0.288 3.833 4.120 0.001 0.000 0.248 115 V C 2.342 178.332 176.094 -0.174 0.000 1.055 115 V CA 1.813 63.984 62.300 -0.215 0.000 1.049 115 V CB -0.582 31.115 31.823 -0.210 0.000 0.662 115 V HN 0.385 nan 8.190 nan 0.000 0.455 116 Q N -1.190 118.565 119.800 -0.075 0.000 2.083 116 Q HA -0.122 4.219 4.340 0.001 0.000 0.198 116 Q C 2.082 178.061 176.000 -0.036 0.000 0.969 116 Q CA 1.629 57.409 55.803 -0.039 0.000 0.838 116 Q CB -0.580 28.166 28.738 0.013 0.000 0.900 116 Q HN 0.667 nan 8.270 nan 0.000 0.436 117 F N 2.122 121.970 119.950 -0.170 0.000 2.120 117 F HA -0.291 4.237 4.527 0.001 0.000 0.300 117 F C 2.206 177.855 175.800 -0.250 0.000 1.095 117 F CA 1.525 59.415 58.000 -0.185 0.000 1.249 117 F CB 0.216 39.110 39.000 -0.177 0.000 0.995 117 F HN 0.098 nan 8.300 nan 0.000 0.480 118 Q N -0.204 119.387 119.800 -0.349 0.000 2.123 118 Q HA -0.134 4.207 4.340 0.001 0.000 0.199 118 Q C 2.269 178.081 176.000 -0.314 0.000 0.966 118 Q CA 0.949 56.494 55.803 -0.430 0.000 0.845 118 Q CB -0.609 27.826 28.738 -0.506 0.000 0.907 118 Q HN 0.394 nan 8.270 nan 0.000 0.439 119 L N 1.329 122.411 121.223 -0.235 0.000 2.131 119 L HA -0.157 4.183 4.340 0.001 0.000 0.210 119 L C 2.075 178.842 176.870 -0.170 0.000 1.092 119 L CA 1.566 56.307 54.840 -0.165 0.000 0.759 119 L CB -0.601 41.393 42.059 -0.108 0.000 0.903 119 L HN 0.220 nan 8.230 nan 0.000 0.435 120 E N -0.812 119.262 120.200 -0.210 0.000 2.110 120 E HA -0.159 4.192 4.350 0.001 0.000 0.193 120 E C 0.833 177.297 176.600 -0.227 0.000 0.988 120 E CA 0.931 57.207 56.400 -0.206 0.000 0.804 120 E CB 0.087 29.648 29.700 -0.231 0.000 0.745 120 E HN 0.456 nan 8.360 nan 0.000 0.458 143 D N 1.138 121.457 120.400 -0.136 0.000 2.590 143 D HA 0.529 5.170 4.640 0.001 0.000 0.280 143 D C -0.310 175.805 176.300 -0.307 0.000 1.197 143 D CA -0.353 53.551 54.000 -0.160 0.000 0.967 143 D CB -0.223 40.527 40.800 -0.084 0.000 0.987 143 D HN 0.572 nan 8.370 nan 0.000 0.508 144 I N 0.673 121.053 120.570 -0.317 0.000 2.746 144 I HA 0.118 4.289 4.170 0.001 0.000 0.290 144 I C -1.133 174.868 176.117 -0.192 0.000 1.600 144 I CA -0.614 60.478 61.300 -0.346 0.000 1.019 144 I CB 2.106 39.674 38.000 -0.719 0.000 1.426 144 I HN 0.013 nan 8.210 nan 0.000 0.460 145 E N 5.183 125.293 120.200 -0.150 0.000 2.324 145 E HA 0.283 4.634 4.350 0.001 0.000 0.271 145 E C -1.138 175.363 176.600 -0.166 0.000 1.028 145 E CA -0.363 55.955 56.400 -0.136 0.000 0.890 145 E CB 1.228 30.848 29.700 -0.133 0.000 1.004 145 E HN 0.344 nan 8.360 nan 0.000 0.431 146 V N 7.928 127.706 119.914 -0.228 0.000 2.432 146 V HA 0.179 4.299 4.120 0.001 0.000 0.271 146 V C -1.951 173.882 176.094 -0.435 0.000 1.046 146 V CA -1.537 60.480 62.300 -0.472 0.000 0.945 146 V CB 0.962 32.570 31.823 -0.359 0.000 0.992 146 V HN 0.666 nan 8.190 nan 0.000 0.471 147 P HA 0.207 nan 4.420 nan 0.000 0.274 147 P C 0.484 177.617 177.300 -0.278 0.000 1.291 147 P CA -0.221 62.676 63.100 -0.337 0.000 0.815 147 P CB 0.607 32.107 31.700 -0.333 0.000 0.897 148 K N 2.712 123.020 120.400 -0.153 0.000 2.152 148 K HA -0.156 4.164 4.320 0.001 0.000 0.206 148 K C 1.934 178.518 176.600 -0.027 0.000 1.048 148 K CA 1.688 57.931 56.287 -0.074 0.000 0.933 148 K CB -0.393 32.103 32.500 -0.006 0.000 0.721 148 K HN 0.430 nan 8.250 nan 0.000 0.447 149 A N 1.190 124.001 122.820 -0.016 0.000 1.978 149 A HA -0.164 4.156 4.320 0.001 0.000 0.220 149 A C 2.061 179.566 177.584 -0.133 0.000 1.170 149 A CA 1.328 53.387 52.037 0.037 0.000 0.636 149 A CB -0.292 18.751 19.000 0.072 0.000 0.810 149 A HN 0.133 nan 8.150 nan 0.000 0.448 150 M N -0.676 118.801 119.600 -0.205 0.000 2.200 150 M HA -0.049 4.432 4.480 0.001 0.000 0.265 150 M C 2.280 178.536 176.300 -0.073 0.000 1.066 150 M CA 1.303 56.497 55.300 -0.177 0.000 1.127 150 M CB -1.848 30.636 32.600 -0.193 0.000 1.379 150 M HN 0.457 nan 8.290 nan 0.000 0.420 151 G N 0.273 109.049 108.800 -0.039 0.000 2.408 151 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 151 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 151 G C 1.183 176.183 174.900 0.167 0.000 1.150 151 G CA 0.709 45.879 45.100 0.116 0.000 0.776 151 G HN 0.373 nan 8.290 nan 0.000 0.542 152 D N 0.870 121.306 120.400 0.061 0.000 2.178 152 D HA -0.114 4.527 4.640 0.001 0.000 0.201 152 D C 2.599 178.795 176.300 -0.173 0.000 0.980 152 D CA 1.112 55.119 54.000 0.012 0.000 0.842 152 D CB -0.173 40.681 40.800 0.090 0.000 0.948 152 D HN 0.616 nan 8.370 nan 0.000 0.472 153 I N -2.761 117.672 120.570 -0.227 0.000 3.059 153 I HA -0.006 4.164 4.170 0.001 0.000 0.270 153 I C 2.132 178.283 176.117 0.057 0.000 1.238 153 I CA 0.214 61.370 61.300 -0.241 0.000 1.478 153 I CB -0.335 37.538 38.000 -0.211 0.000 1.097 153 I HN -0.274 nan 8.210 nan 0.000 0.455 154 F N 2.718 122.613 119.950 -0.092 0.000 2.126 154 F HA -0.165 4.363 4.527 0.001 0.000 0.299 154 F C 2.318 178.081 175.800 -0.062 0.000 1.096 154 F CA 1.966 59.904 58.000 -0.103 0.000 1.255 154 F CB -0.154 38.674 39.000 -0.287 0.000 0.997 154 F HN 0.124 nan 8.300 nan 0.000 0.479 155 E N -0.633 119.551 120.200 -0.028 0.000 2.046 155 E HA -0.162 4.188 4.350 0.001 0.000 0.190 155 E C 2.375 178.898 176.600 -0.128 0.000 0.982 155 E CA 1.467 57.797 56.400 -0.117 0.000 0.800 155 E CB -0.335 29.394 29.700 0.049 0.000 0.756 155 E HN 0.440 nan 8.360 nan 0.000 0.449 156 S N 1.356 117.003 115.700 -0.087 0.000 2.382 156 S HA -0.129 4.341 4.470 0.001 0.000 0.228 156 S C 2.046 176.609 174.600 -0.061 0.000 1.027 156 S CA 0.619 58.786 58.200 -0.054 0.000 0.991 156 S CB -0.320 62.838 63.200 -0.070 0.000 0.823 156 S HN 0.194 nan 8.310 nan 0.000 0.469 157 L N 1.257 122.432 121.223 -0.080 0.000 2.141 157 L HA 0.021 4.362 4.340 0.001 0.000 0.209 157 L C 2.856 179.732 176.870 0.009 0.000 1.094 157 L CA 1.563 56.408 54.840 0.008 0.000 0.763 157 L CB -1.302 40.822 42.059 0.108 0.000 0.908 157 L HN 0.494 nan 8.230 nan 0.000 0.437 158 A N -0.039 122.644 122.820 -0.229 0.000 1.902 158 A HA -0.155 4.166 4.320 0.001 0.000 0.217 158 A C 2.310 179.764 177.584 -0.216 0.000 1.181 158 A CA 1.642 53.398 52.037 -0.469 0.000 0.623 158 A CB -1.196 17.272 19.000 -0.888 0.000 0.818 158 A HN 0.493 nan 8.150 nan 0.000 0.443 159 G N -0.617 108.097 108.800 -0.144 0.000 2.418 159 G HA2 0.005 3.966 3.960 0.001 0.000 0.217 159 G HA3 0.005 3.966 3.960 0.001 0.000 0.217 159 G C 1.724 176.659 174.900 0.058 0.000 1.158 159 G CA 1.454 46.525 45.100 -0.048 0.000 0.771 159 G HN 0.801 nan 8.290 nan 0.000 0.545 160 A N 0.704 123.584 122.820 0.101 0.000 1.898 160 A HA 0.089 4.410 4.320 0.001 0.000 0.216 160 A C 2.394 180.104 177.584 0.210 0.000 1.181 160 A CA 1.220 53.395 52.037 0.229 0.000 0.620 160 A CB -0.325 18.885 19.000 0.351 0.000 0.819 160 A HN 0.370 nan 8.150 nan 0.000 0.442 161 I N -2.027 118.591 120.570 0.080 0.000 2.226 161 I HA -0.265 3.905 4.170 0.001 0.000 0.245 161 I C 2.437 178.443 176.117 -0.186 0.000 1.100 161 I CA 1.729 62.867 61.300 -0.270 0.000 1.374 161 I CB -0.463 37.243 38.000 -0.489 0.000 1.057 161 I HN 0.539 nan 8.210 nan 0.000 0.413 162 Y N 1.090 121.259 120.300 -0.218 0.000 2.114 162 Y HA -0.342 4.209 4.550 0.002 0.000 0.282 162 Y C 2.631 178.412 175.900 -0.198 0.000 1.165 162 Y CA 1.824 59.814 58.100 -0.183 0.000 1.148 162 Y CB -0.011 38.355 38.460 -0.157 0.000 0.972 162 Y HN 0.024 nan 8.280 nan 0.000 0.504 163 M N -0.225 119.279 119.600 -0.160 0.000 2.156 163 M HA -0.160 4.320 4.480 0.001 0.000 0.264 163 M C 1.875 177.848 176.300 -0.545 0.000 1.067 163 M CA 1.769 56.803 55.300 -0.444 0.000 1.131 163 M CB -1.263 30.917 32.600 -0.701 0.000 1.368 163 M HN 0.332 nan 8.290 nan 0.000 0.416 164 D N 0.508 120.652 120.400 -0.426 0.000 2.178 164 D HA -0.103 4.537 4.640 0.001 0.000 0.201 164 D C 1.585 177.864 176.300 -0.035 0.000 0.980 164 D CA 1.520 55.471 54.000 -0.081 0.000 0.842 164 D CB 0.174 41.084 40.800 0.183 0.000 0.948 164 D HN 0.359 nan 8.370 nan 0.000 0.472 165 S N -1.520 114.115 115.700 -0.109 0.000 2.634 165 S HA 0.332 4.802 4.470 0.001 0.000 0.221 165 S C 1.432 175.954 174.600 -0.130 0.000 0.952 165 S CA 0.225 58.382 58.200 -0.071 0.000 0.930 165 S CB 0.112 63.269 63.200 -0.072 0.000 0.780 165 S HN 0.414 nan 8.310 nan 0.000 0.498 166 G N 2.037 110.729 108.800 -0.179 0.000 2.212 166 G HA2 -0.272 3.689 3.960 0.001 0.000 0.255 166 G HA3 -0.272 3.689 3.960 0.001 0.000 0.255 166 G C 0.303 175.008 174.900 -0.326 0.000 1.062 166 G CA -0.209 44.778 45.100 -0.189 0.000 0.815 166 G HN 0.795 nan 8.290 nan 0.000 0.497 167 M N -1.277 117.959 119.600 -0.607 0.000 2.353 167 M HA -0.163 4.317 4.480 0.001 0.000 0.202 167 M C 0.490 176.364 176.300 -0.709 0.000 0.434 167 M CA 1.185 55.765 55.300 -1.200 0.000 0.477 167 M CB -2.006 30.113 32.600 -0.802 0.000 1.592 167 M HN 1.015 nan 8.290 nan 0.000 0.895 168 S N 0.410 115.856 115.700 -0.422 0.000 2.404 168 S HA 0.554 5.025 4.470 0.001 0.000 0.309 168 S C 0.913 175.533 174.600 0.033 0.000 1.076 168 S CA -0.824 57.298 58.200 -0.130 0.000 1.095 168 S CB 0.775 63.925 63.200 -0.085 0.000 0.972 168 S HN 0.512 nan 8.310 nan 0.000 0.484 169 L N 3.868 125.168 121.223 0.130 0.000 2.083 169 L HA -0.077 4.264 4.340 0.001 0.000 0.209 169 L C 2.645 179.599 176.870 0.140 0.000 1.083 169 L CA 1.443 56.384 54.840 0.169 0.000 0.752 169 L CB -0.347 41.805 42.059 0.154 0.000 0.899 169 L HN 0.698 nan 8.230 nan 0.000 0.433 170 E N -0.205 120.062 120.200 0.111 0.000 2.085 170 E HA -0.215 4.135 4.350 0.001 0.000 0.194 170 E C 1.995 178.673 176.600 0.129 0.000 0.994 170 E CA 1.904 58.382 56.400 0.130 0.000 0.801 170 E CB 0.103 29.854 29.700 0.085 0.000 0.743 170 E HN 0.407 nan 8.360 nan 0.000 0.453 171 T N 0.242 114.837 114.554 0.068 0.000 2.746 171 T HA -0.126 4.224 4.350 0.001 0.000 0.267 171 T C 1.933 176.631 174.700 -0.003 0.000 1.039 171 T CA 1.211 63.326 62.100 0.026 0.000 1.142 171 T CB -0.213 68.643 68.868 -0.019 0.000 0.866 171 T HN 0.019 nan 8.240 nan 0.000 0.444 172 V N 0.305 120.230 119.914 0.018 0.000 2.287 172 V HA -0.186 3.934 4.120 0.001 0.000 0.248 172 V C 1.989 178.209 176.094 0.209 0.000 1.053 172 V CA 1.505 63.819 62.300 0.023 0.000 1.027 172 V CB -0.601 31.224 31.823 0.004 0.000 0.646 172 V HN 0.676 nan 8.190 nan 0.000 0.447 173 W N 0.161 121.466 121.300 0.008 0.000 2.436 173 W HA -0.141 4.519 4.660 0.000 0.000 0.284 173 W C 2.465 179.042 176.519 0.097 0.000 1.225 173 W CA 0.908 58.288 57.345 0.059 0.000 1.271 173 W CB 0.077 29.553 29.460 0.027 0.000 1.114 173 W HN 0.339 nan 8.180 nan 0.000 0.559 174 Q N -0.169 119.707 119.800 0.127 0.000 2.135 174 Q HA -0.230 4.110 4.340 0.001 0.000 0.204 174 Q C 1.985 177.963 176.000 -0.036 0.000 0.981 174 Q CA 1.988 57.804 55.803 0.022 0.000 0.856 174 Q CB -0.366 28.402 28.738 0.049 0.000 0.902 174 Q HN 0.182 nan 8.270 nan 0.000 0.425 175 V N -1.020 118.886 119.914 -0.013 0.000 2.446 175 V HA -0.183 3.938 4.120 0.001 0.000 0.244 175 V C 1.424 177.413 176.094 -0.175 0.000 1.039 175 V CA 1.467 63.722 62.300 -0.076 0.000 1.045 175 V CB -0.408 31.376 31.823 -0.065 0.000 0.681 175 V HN 0.333 nan 8.190 nan 0.000 0.459 176 Y N -1.561 118.607 120.300 -0.220 0.000 2.397 176 Y HA -0.090 4.460 4.550 0.001 0.000 0.292 176 Y C 2.340 177.959 175.900 -0.469 0.000 1.115 176 Y CA 1.391 59.333 58.100 -0.263 0.000 1.208 176 Y CB -0.175 38.237 38.460 -0.079 0.000 1.046 176 Y HN 0.247 nan 8.280 nan 0.000 0.552 177 Y N 1.645 121.410 120.300 -0.892 0.000 2.081 177 Y HA -0.234 4.316 4.550 0.001 0.000 0.280 177 Y C -0.900 174.645 175.900 -0.592 0.000 1.163 177 Y CA 1.576 58.926 58.100 -1.250 0.000 1.135 177 Y CB -1.305 36.187 38.460 -1.613 0.000 0.970 177 Y HN 0.040 nan 8.280 nan 0.000 0.498 178 P HA -0.230 nan 4.420 nan 0.000 0.217 178 P C 1.483 178.547 177.300 -0.394 0.000 1.148 178 P CA 2.172 64.976 63.100 -0.494 0.000 0.828 178 P CB -0.153 31.377 31.700 -0.285 0.000 0.783 179 M N -2.474 116.872 119.600 -0.425 0.000 2.236 179 M HA -0.020 4.461 4.480 0.001 0.000 0.266 179 M C 1.899 178.082 176.300 -0.195 0.000 1.070 179 M CA 1.610 56.688 55.300 -0.371 0.000 1.137 179 M CB -0.447 31.764 32.600 -0.649 0.000 1.378 179 M HN -0.039 nan 8.290 nan 0.000 0.426 180 M N -1.198 118.267 119.600 -0.224 0.000 2.509 180 M HA 0.031 4.512 4.480 0.001 0.000 0.250 180 M C 2.011 178.190 176.300 -0.202 0.000 1.132 180 M CA 0.483 55.726 55.300 -0.096 0.000 1.080 180 M CB -0.382 32.273 32.600 0.092 0.000 1.408 180 M HN 0.229 nan 8.290 nan 0.000 0.484 181 R N 1.877 122.115 120.500 -0.436 0.000 2.083 181 R HA -0.132 4.208 4.340 0.001 0.000 0.237 181 R C -0.951 175.204 176.300 -0.241 0.000 1.137 181 R CA 1.851 57.661 56.100 -0.484 0.000 0.951 181 R CB -1.284 28.487 30.300 -0.881 0.000 0.851 181 R HN 0.125 nan 8.270 nan 0.000 0.434 182 P HA -0.149 nan 4.420 nan 0.000 0.216 182 P C 1.072 178.245 177.300 -0.211 0.000 1.150 182 P CA 1.336 64.338 63.100 -0.162 0.000 0.837 182 P CB -0.017 31.605 31.700 -0.131 0.000 0.786 183 L N -1.787 119.274 121.223 -0.270 0.000 2.179 183 L HA -0.048 4.293 4.340 0.001 0.000 0.208 183 L C 2.408 178.980 176.870 -0.498 0.000 1.096 183 L CA 0.815 55.337 54.840 -0.530 0.000 0.779 183 L CB -0.586 41.146 42.059 -0.544 0.000 0.922 183 L HN -0.095 nan 8.230 nan 0.000 0.443 184 I N -0.004 120.458 120.570 -0.179 0.000 2.163 184 I HA -0.312 3.859 4.170 0.001 0.000 0.243 184 I C 2.404 178.555 176.117 0.055 0.000 1.085 184 I CA 1.526 62.835 61.300 0.016 0.000 1.347 184 I CB -0.229 37.830 38.000 0.098 0.000 1.044 184 I HN 0.285 nan 8.210 nan 0.000 0.408 185 E N 0.586 120.798 120.200 0.019 0.000 2.077 185 E HA -0.267 4.084 4.350 0.001 0.000 0.193 185 E C 2.195 178.815 176.600 0.033 0.000 0.989 185 E CA 1.136 57.569 56.400 0.056 0.000 0.800 185 E CB -0.042 29.676 29.700 0.030 0.000 0.746 185 E HN 0.325 nan 8.360 nan 0.000 0.452 186 K N 0.551 120.914 120.400 -0.062 0.000 2.002 186 K HA -0.132 4.189 4.320 0.001 0.000 0.209 186 K C 1.954 178.644 176.600 0.150 0.000 1.048 186 K CA 1.281 57.556 56.287 -0.020 0.000 0.930 186 K CB -0.178 32.245 32.500 -0.128 0.000 0.714 186 K HN 0.131 nan 8.250 nan 0.000 0.438 187 F N 0.806 120.778 119.950 0.037 0.000 2.171 187 F HA -0.158 4.369 4.527 0.001 0.000 0.300 187 F C 2.509 178.322 175.800 0.023 0.000 1.090 187 F CA 0.335 58.349 58.000 0.024 0.000 1.293 187 F CB -0.000 39.012 39.000 0.020 0.000 1.013 187 F HN 0.093 nan 8.300 nan 0.000 0.486 188 S N 0.045 115.883 115.700 0.231 0.000 2.423 188 S HA -0.100 4.370 4.470 0.001 0.000 0.231 188 S C 2.021 176.720 174.600 0.165 0.000 1.014 188 S CA 0.897 59.199 58.200 0.171 0.000 0.965 188 S CB -0.223 63.109 63.200 0.219 0.000 0.785 188 S HN 0.380 nan 8.310 nan 0.000 0.495 189 A N 1.602 124.507 122.820 0.142 0.000 2.095 189 A HA 0.163 4.483 4.320 0.001 0.000 0.212 189 A C 1.433 179.074 177.584 0.095 0.000 1.162 189 A CA 0.282 52.385 52.037 0.109 0.000 0.753 189 A CB -0.285 18.767 19.000 0.087 0.000 0.840 189 A HN 0.530 nan 8.150 nan 0.000 0.468 190 N N 0.065 118.831 118.700 0.109 0.000 2.370 190 N HA 0.171 4.911 4.740 0.001 0.000 0.198 190 N C 0.027 175.571 175.510 0.056 0.000 1.156 190 N CA -0.423 52.676 53.050 0.082 0.000 0.839 190 N CB 0.380 38.927 38.487 0.100 0.000 0.989 190 N HN 0.207 nan 8.380 nan 0.000 0.468 191 V N 0.000 119.952 119.914 0.063 0.000 2.409 191 V HA 0.000 4.121 4.120 0.001 0.000 0.244 191 V CA 0.000 62.325 62.300 0.042 0.000 1.235 191 V CB 0.000 31.866 31.823 0.072 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556