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 2bjy_1_L DATA FIRST_RESID 5 DATA SEQUENCE NSVDTKEFLN HQVANLNVFT VKIHQIGWYM RGHNFFTLGE KMDDLYSEFG DATA SEQUENCE EQMDEVAERL LAIGGSPFST LKEFLENASV EEAPYTKPKT MDQLMEDLVG DATA SEQUENCE TLELLRDEYK QGIELTDKEG DDVTNDMLIA FKASIDKHIW MFKAFLGKAP DATA SEQUENCE LE 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.514 175.510 0.007 0.000 1.280 5 N CA 0.000 53.054 53.050 0.007 0.000 0.885 5 N CB 0.000 38.490 38.487 0.005 0.000 1.341 6 S N 0.154 115.861 115.700 0.012 0.000 2.562 6 S HA 0.522 4.993 4.470 0.003 0.000 0.274 6 S C -0.273 174.343 174.600 0.026 0.000 1.160 6 S CA -0.777 57.432 58.200 0.015 0.000 0.933 6 S CB 2.213 65.420 63.200 0.011 0.000 1.100 6 S HN 0.470 nan 8.310 nan 0.000 0.468 7 V N 0.542 120.477 119.914 0.034 0.000 2.547 7 V HA 0.820 4.942 4.120 0.003 0.000 0.299 7 V C -0.284 175.844 176.094 0.057 0.000 1.040 7 V CA -0.837 61.497 62.300 0.056 0.000 0.913 7 V CB 1.525 33.394 31.823 0.077 0.000 0.992 7 V HN 0.904 nan 8.190 nan 0.000 0.449 8 D N 1.932 122.372 120.400 0.066 0.000 2.440 8 D HA 0.271 4.913 4.640 0.003 0.000 0.258 8 D C 0.928 177.284 176.300 0.093 0.000 1.092 8 D CA -0.092 53.942 54.000 0.056 0.000 1.016 8 D CB 1.470 42.292 40.800 0.037 0.000 1.141 8 D HN 0.451 nan 8.370 nan 0.000 0.552 9 T N 0.199 114.793 114.554 0.068 0.000 2.720 9 T HA -0.166 4.186 4.350 0.003 0.000 0.268 9 T C 1.675 176.452 174.700 0.128 0.000 1.037 9 T CA 1.671 63.830 62.100 0.098 0.000 1.144 9 T CB -0.180 68.711 68.868 0.039 0.000 0.864 9 T HN 0.435 nan 8.240 nan 0.000 0.444 10 K N 0.785 121.226 120.400 0.068 0.000 2.009 10 K HA -0.152 4.170 4.320 0.003 0.000 0.210 10 K C 2.461 179.080 176.600 0.033 0.000 1.049 10 K CA 1.535 57.841 56.287 0.032 0.000 0.929 10 K CB -0.166 32.336 32.500 0.003 0.000 0.714 10 K HN 0.415 nan 8.250 nan 0.000 0.440 11 E N 0.003 120.245 120.200 0.070 0.000 2.106 11 E HA -0.182 4.170 4.350 0.003 0.000 0.192 11 E C 1.858 178.539 176.600 0.135 0.000 0.984 11 E CA 0.769 57.224 56.400 0.092 0.000 0.806 11 E CB -0.036 29.727 29.700 0.106 0.000 0.750 11 E HN 0.229 nan 8.360 nan 0.000 0.458 12 F N 0.802 120.784 119.950 0.053 0.000 2.075 12 F HA -0.219 4.310 4.527 0.003 0.000 0.297 12 F C 1.895 177.757 175.800 0.103 0.000 1.113 12 F CA 0.973 59.013 58.000 0.067 0.000 1.218 12 F CB -0.284 38.729 39.000 0.022 0.000 0.984 12 F HN 0.035 nan 8.300 nan 0.000 0.472 13 L N 1.065 122.328 121.223 0.068 0.000 2.013 13 L HA -0.291 4.051 4.340 0.003 0.000 0.212 13 L C 2.253 179.077 176.870 -0.076 0.000 1.073 13 L CA 1.837 56.668 54.840 -0.015 0.000 0.753 13 L CB -1.684 40.412 42.059 0.061 0.000 0.890 13 L HN 0.246 nan 8.230 nan 0.000 0.432 14 N N -1.586 117.072 118.700 -0.070 0.000 2.166 14 N HA -0.224 4.517 4.740 0.003 0.000 0.186 14 N C 2.047 177.634 175.510 0.129 0.000 1.019 14 N CA 1.059 54.027 53.050 -0.136 0.000 0.856 14 N CB -0.203 38.017 38.487 -0.446 0.000 0.993 14 N HN 0.458 nan 8.380 nan 0.000 0.426 15 H N 0.091 119.188 119.070 0.046 0.000 2.387 15 H HA -0.035 4.523 4.556 0.003 0.000 0.299 15 H C 1.089 176.383 175.328 -0.055 0.000 1.090 15 H CA 1.260 57.343 56.048 0.057 0.000 1.332 15 H CB 0.474 30.189 29.762 -0.077 0.000 1.386 15 H HN 0.276 nan 8.280 nan 0.000 0.516 16 Q N 0.157 119.889 119.800 -0.113 0.000 2.230 16 Q HA -0.043 4.299 4.340 0.003 0.000 0.202 16 Q C 2.691 178.658 176.000 -0.055 0.000 0.963 16 Q CA 0.450 56.199 55.803 -0.090 0.000 0.866 16 Q CB -0.323 28.336 28.738 -0.132 0.000 0.931 16 Q HN 0.333 nan 8.270 nan 0.000 0.452 17 V N 1.369 121.261 119.914 -0.037 0.000 2.295 17 V HA -0.263 3.859 4.120 0.003 0.000 0.246 17 V C 2.364 178.326 176.094 -0.221 0.000 1.049 17 V CA 1.820 64.080 62.300 -0.066 0.000 1.024 17 V CB -1.052 30.798 31.823 0.044 0.000 0.648 17 V HN 0.323 nan 8.190 nan 0.000 0.447 18 A N 0.289 123.088 122.820 -0.035 0.000 1.865 18 A HA -0.260 4.062 4.320 0.003 0.000 0.217 18 A C 2.101 179.543 177.584 -0.236 0.000 1.191 18 A CA 2.195 54.180 52.037 -0.087 0.000 0.623 18 A CB -0.803 18.202 19.000 0.008 0.000 0.826 18 A HN 0.570 nan 8.150 nan 0.000 0.444 19 N N -0.132 118.443 118.700 -0.209 0.000 2.036 19 N HA -0.141 4.601 4.740 0.003 0.000 0.195 19 N C 1.515 176.948 175.510 -0.127 0.000 1.037 19 N CA 1.427 54.377 53.050 -0.166 0.000 0.855 19 N CB -0.543 37.870 38.487 -0.123 0.000 1.033 19 N HN 0.278 nan 8.380 nan 0.000 0.423 20 L N 1.918 123.072 121.223 -0.115 0.000 2.083 20 L HA -0.062 4.280 4.340 0.003 0.000 0.209 20 L C 1.868 178.631 176.870 -0.178 0.000 1.083 20 L CA 1.302 56.099 54.840 -0.071 0.000 0.752 20 L CB -1.219 40.817 42.059 -0.037 0.000 0.899 20 L HN 0.259 nan 8.230 nan 0.000 0.433 21 N N -0.639 117.847 118.700 -0.357 0.000 2.166 21 N HA -0.124 4.618 4.740 0.003 0.000 0.186 21 N C 1.845 177.226 175.510 -0.216 0.000 1.019 21 N CA 1.300 54.096 53.050 -0.425 0.000 0.856 21 N CB 0.147 38.047 38.487 -0.979 0.000 0.993 21 N HN 0.199 nan 8.380 nan 0.000 0.426 22 V N 1.070 120.891 119.914 -0.155 0.000 2.379 22 V HA -0.177 3.945 4.120 0.003 0.000 0.245 22 V C 2.050 178.136 176.094 -0.013 0.000 1.044 22 V CA 1.149 63.419 62.300 -0.051 0.000 1.036 22 V CB -0.659 31.140 31.823 -0.041 0.000 0.664 22 V HN 0.146 nan 8.190 nan 0.000 0.453 23 F N 1.507 121.321 119.950 -0.227 0.000 2.134 23 F HA -0.190 4.339 4.527 0.003 0.000 0.299 23 F C 2.484 178.116 175.800 -0.280 0.000 1.097 23 F CA 2.165 59.993 58.000 -0.285 0.000 1.264 23 F CB -0.968 37.799 39.000 -0.388 0.000 1.001 23 F HN 0.096 nan 8.300 nan 0.000 0.479 24 T N 0.150 114.488 114.554 -0.360 0.000 2.653 24 T HA -0.200 4.152 4.350 0.003 0.000 0.268 24 T C 2.218 176.759 174.700 -0.264 0.000 1.035 24 T CA 2.028 63.855 62.100 -0.454 0.000 1.154 24 T CB -0.655 67.940 68.868 -0.455 0.000 0.862 24 T HN 0.122 nan 8.240 nan 0.000 0.441 25 V N 1.248 121.076 119.914 -0.144 0.000 2.358 25 V HA -0.106 4.016 4.120 0.003 0.000 0.246 25 V C 2.451 178.467 176.094 -0.129 0.000 1.047 25 V CA 1.626 63.886 62.300 -0.067 0.000 1.035 25 V CB -0.493 31.351 31.823 0.034 0.000 0.658 25 V HN 0.454 nan 8.190 nan 0.000 0.452 26 K N 0.144 120.470 120.400 -0.123 0.000 2.097 26 K HA -0.168 4.154 4.320 0.003 0.000 0.206 26 K C 2.057 178.524 176.600 -0.222 0.000 1.049 26 K CA 1.680 57.907 56.287 -0.101 0.000 0.933 26 K CB -0.234 32.264 32.500 -0.004 0.000 0.717 26 K HN 0.441 nan 8.250 nan 0.000 0.442 27 I N 0.099 120.426 120.570 -0.405 0.000 2.226 27 I HA -0.283 3.889 4.170 0.003 0.000 0.245 27 I C 2.148 178.022 176.117 -0.404 0.000 1.100 27 I CA 1.518 62.540 61.300 -0.464 0.000 1.374 27 I CB -0.394 37.233 38.000 -0.622 0.000 1.057 27 I HN 0.306 nan 8.210 nan 0.000 0.413 28 H N -0.174 118.551 119.070 -0.575 0.000 2.353 28 H HA -0.228 4.329 4.556 0.003 0.000 0.300 28 H C 2.348 176.996 175.328 -1.132 0.000 1.090 28 H CA 1.308 56.649 56.048 -1.177 0.000 1.327 28 H CB 0.078 28.826 29.762 -1.689 0.000 1.383 28 H HN 0.381 nan 8.280 nan 0.000 0.508 29 Q N 0.924 120.486 119.800 -0.397 0.000 2.061 29 Q HA -0.182 4.160 4.340 0.003 0.000 0.204 29 Q C 2.181 178.212 176.000 0.052 0.000 0.984 29 Q CA 1.780 57.601 55.803 0.030 0.000 0.846 29 Q CB -0.033 28.789 28.738 0.140 0.000 0.902 29 Q HN 0.512 nan 8.270 nan 0.000 0.421 30 I N 0.081 120.604 120.570 -0.079 0.000 2.179 30 I HA -0.199 3.973 4.170 0.003 0.000 0.242 30 I C 2.362 178.423 176.117 -0.092 0.000 1.088 30 I CA 1.187 62.452 61.300 -0.057 0.000 1.357 30 I CB -0.591 37.341 38.000 -0.114 0.000 1.051 30 I HN 0.378 nan 8.210 nan 0.000 0.409 31 G N 0.101 108.770 108.800 -0.217 0.000 2.422 31 G HA2 -0.213 3.749 3.960 0.003 0.000 0.218 31 G HA3 -0.213 3.749 3.960 0.003 0.000 0.218 31 G C 1.288 176.131 174.900 -0.096 0.000 1.146 31 G CA 0.286 45.247 45.100 -0.232 0.000 0.769 31 G HN 0.290 nan 8.290 nan 0.000 0.547 32 W N -0.118 121.072 121.300 -0.183 0.000 2.409 32 W HA 0.180 4.841 4.660 0.003 0.000 0.299 32 W C 1.945 178.211 176.519 -0.422 0.000 1.203 32 W CA 0.274 57.415 57.345 -0.340 0.000 1.298 32 W CB -0.949 28.197 29.460 -0.523 0.000 1.127 32 W HN 0.319 nan 8.180 nan 0.000 0.528 33 Y N 0.121 120.414 120.300 -0.011 0.000 2.462 33 Y HA 0.104 4.656 4.550 0.003 0.000 0.261 33 Y C 1.522 177.360 175.900 -0.102 0.000 1.146 33 Y CA -0.274 57.662 58.100 -0.274 0.000 1.283 33 Y CB -0.442 37.407 38.460 -1.019 0.000 1.090 33 Y HN -0.269 nan 8.280 nan 0.000 0.526 34 M N 0.735 120.435 119.600 0.166 0.000 2.250 34 M HA 0.266 4.748 4.480 0.003 0.000 0.337 34 M C -0.477 176.013 176.300 0.317 0.000 1.161 34 M CA 0.956 56.392 55.300 0.226 0.000 1.088 34 M CB 0.626 33.325 32.600 0.164 0.000 1.639 34 M HN 0.028 nan 8.290 nan 0.000 0.447 35 R N 1.484 122.122 120.500 0.231 0.000 2.808 35 R HA 0.884 5.225 4.340 0.003 0.000 0.272 35 R C -0.503 175.892 176.300 0.159 0.000 0.995 35 R CA -0.365 55.814 56.100 0.132 0.000 0.917 35 R CB 2.427 32.769 30.300 0.069 0.000 1.217 35 R HN 1.122 nan 8.270 nan 0.000 0.471 36 G N -0.155 108.720 108.800 0.125 0.000 2.462 36 G HA2 -0.163 3.799 3.960 0.003 0.000 0.685 36 G HA3 -0.163 3.799 3.960 0.003 0.000 0.685 36 G C 0.078 175.154 174.900 0.294 0.000 1.295 36 G CA -0.631 44.557 45.100 0.148 0.000 0.941 36 G HN 0.862 nan 8.290 nan 0.000 0.554 37 H N 0.068 119.223 119.070 0.141 0.000 2.489 37 H HA -0.097 4.461 4.556 0.003 0.000 0.295 37 H C 2.100 177.559 175.328 0.218 0.000 1.082 37 H CA 1.558 57.705 56.048 0.165 0.000 1.295 37 H CB 0.231 30.067 29.762 0.123 0.000 1.380 37 H HN 0.424 nan 8.280 nan 0.000 0.548 38 N N 0.175 119.088 118.700 0.355 0.000 2.268 38 N HA -0.006 4.736 4.740 0.003 0.000 0.204 38 N C 0.963 176.596 175.510 0.206 0.000 1.124 38 N CA -0.235 53.001 53.050 0.310 0.000 0.838 38 N CB 0.041 38.785 38.487 0.427 0.000 0.994 38 N HN 0.205 nan 8.380 nan 0.000 0.489 39 F N 0.946 120.916 119.950 0.033 0.000 2.087 39 F HA -0.278 4.251 4.527 0.004 0.000 0.299 39 F C 1.301 176.973 175.800 -0.214 0.000 1.100 39 F CA 1.749 59.657 58.000 -0.154 0.000 1.226 39 F CB -0.199 38.608 39.000 -0.322 0.000 0.983 39 F HN -0.005 nan 8.300 nan 0.000 0.479 40 F N -0.294 119.687 119.950 0.051 0.000 2.084 40 F HA -0.160 4.369 4.527 0.003 0.000 0.296 40 F C 2.597 178.336 175.800 -0.103 0.000 1.111 40 F CA 1.746 59.711 58.000 -0.058 0.000 1.224 40 F CB -1.360 37.686 39.000 0.076 0.000 0.991 40 F HN -0.175 nan 8.300 nan 0.000 0.471 41 T N 0.702 115.347 114.554 0.153 0.000 2.652 41 T HA -0.179 4.173 4.350 0.003 0.000 0.267 41 T C 1.917 176.590 174.700 -0.045 0.000 1.039 41 T CA 1.294 63.429 62.100 0.058 0.000 1.153 41 T CB -0.459 68.463 68.868 0.091 0.000 0.863 41 T HN -0.044 nan 8.240 nan 0.000 0.428 42 L N 1.000 122.168 121.223 -0.091 0.000 2.141 42 L HA 0.131 4.473 4.340 0.003 0.000 0.209 42 L C 2.715 179.468 176.870 -0.194 0.000 1.094 42 L CA 1.423 56.173 54.840 -0.150 0.000 0.763 42 L CB -1.515 40.446 42.059 -0.164 0.000 0.908 42 L HN 0.357 nan 8.230 nan 0.000 0.437 43 G N -1.337 107.265 108.800 -0.330 0.000 2.421 43 G HA2 -0.287 3.675 3.960 0.003 0.000 0.216 43 G HA3 -0.287 3.675 3.960 0.003 0.000 0.216 43 G C 1.564 176.338 174.900 -0.210 0.000 1.171 43 G CA 0.658 45.511 45.100 -0.413 0.000 0.775 43 G HN 0.442 nan 8.290 nan 0.000 0.543 44 E N -0.032 120.094 120.200 -0.125 0.000 2.150 44 E HA -0.115 4.237 4.350 0.003 0.000 0.193 44 E C 2.398 178.975 176.600 -0.037 0.000 0.985 44 E CA 0.929 57.298 56.400 -0.051 0.000 0.814 44 E CB -0.003 29.692 29.700 -0.008 0.000 0.752 44 E HN 0.235 nan 8.360 nan 0.000 0.466 45 K N -0.009 120.366 120.400 -0.041 0.000 2.097 45 K HA -0.081 4.241 4.320 0.003 0.000 0.205 45 K C 1.950 178.561 176.600 0.018 0.000 1.050 45 K CA 1.062 57.357 56.287 0.013 0.000 0.938 45 K CB 0.018 32.535 32.500 0.029 0.000 0.718 45 K HN 0.103 nan 8.250 nan 0.000 0.442 46 M N 0.933 120.498 119.600 -0.059 0.000 2.200 46 M HA -0.099 4.383 4.480 0.003 0.000 0.265 46 M C 1.192 177.443 176.300 -0.082 0.000 1.066 46 M CA 1.442 56.672 55.300 -0.117 0.000 1.127 46 M CB -0.873 31.616 32.600 -0.186 0.000 1.379 46 M HN 0.084 nan 8.290 nan 0.000 0.420 47 D N 1.000 121.365 120.400 -0.059 0.000 2.104 47 D HA -0.175 4.467 4.640 0.003 0.000 0.194 47 D C 1.574 177.894 176.300 0.033 0.000 0.994 47 D CA 1.320 55.314 54.000 -0.010 0.000 0.830 47 D CB -0.263 40.529 40.800 -0.013 0.000 0.959 47 D HN 0.334 nan 8.370 nan 0.000 0.452 48 D N 0.030 120.439 120.400 0.016 0.000 2.117 48 D HA -0.105 4.537 4.640 0.003 0.000 0.197 48 D C 2.260 178.561 176.300 0.001 0.000 0.987 48 D CA 0.354 54.367 54.000 0.022 0.000 0.829 48 D CB -0.271 40.554 40.800 0.041 0.000 0.961 48 D HN 0.120 nan 8.370 nan 0.000 0.460 49 L N 0.161 121.378 121.223 -0.010 0.000 2.046 49 L HA -0.174 4.168 4.340 0.003 0.000 0.208 49 L C 2.316 179.174 176.870 -0.020 0.000 1.077 49 L CA 1.229 56.062 54.840 -0.011 0.000 0.747 49 L CB -0.973 41.027 42.059 -0.098 0.000 0.896 49 L HN 0.097 nan 8.230 nan 0.000 0.432 50 Y N -0.161 120.013 120.300 -0.211 0.000 2.128 50 Y HA -0.324 4.227 4.550 0.003 0.000 0.284 50 Y C 2.698 178.486 175.900 -0.187 0.000 1.154 50 Y CA 2.072 60.000 58.100 -0.286 0.000 1.149 50 Y CB -0.125 38.117 38.460 -0.363 0.000 0.976 50 Y HN 0.167 nan 8.280 nan 0.000 0.505 51 S N -0.096 115.580 115.700 -0.039 0.000 2.348 51 S HA -0.254 4.218 4.470 0.003 0.000 0.221 51 S C 1.923 176.411 174.600 -0.186 0.000 1.033 51 S CA 1.484 59.637 58.200 -0.079 0.000 1.010 51 S CB -0.511 62.684 63.200 -0.008 0.000 0.891 51 S HN 0.586 nan 8.310 nan 0.000 0.442 52 E N 0.351 120.424 120.200 -0.210 0.000 2.038 52 E HA -0.160 4.192 4.350 0.003 0.000 0.195 52 E C 1.641 177.922 176.600 -0.533 0.000 1.000 52 E CA 1.242 57.428 56.400 -0.356 0.000 0.803 52 E CB -0.184 29.266 29.700 -0.416 0.000 0.750 52 E HN 0.557 nan 8.360 nan 0.000 0.448 53 F N 0.006 119.794 119.950 -0.269 0.000 2.325 53 F HA 0.037 4.567 4.527 0.004 0.000 0.299 53 F C 2.309 177.896 175.800 -0.356 0.000 1.090 53 F CA 0.849 58.672 58.000 -0.296 0.000 1.392 53 F CB -0.358 38.479 39.000 -0.272 0.000 1.053 53 F HN 0.145 nan 8.300 nan 0.000 0.521 54 G N -0.528 108.074 108.800 -0.330 0.000 2.402 54 G HA2 -0.223 3.739 3.960 0.003 0.000 0.216 54 G HA3 -0.223 3.739 3.960 0.003 0.000 0.216 54 G C 1.512 176.279 174.900 -0.222 0.000 1.162 54 G CA 0.665 45.553 45.100 -0.353 0.000 0.777 54 G HN 0.330 nan 8.290 nan 0.000 0.539 55 E N -0.162 119.911 120.200 -0.212 0.000 2.072 55 E HA -0.090 4.262 4.350 0.003 0.000 0.191 55 E C 2.643 179.131 176.600 -0.187 0.000 0.985 55 E CA 0.725 57.034 56.400 -0.152 0.000 0.801 55 E CB -0.030 29.589 29.700 -0.135 0.000 0.750 55 E HN 0.474 nan 8.360 nan 0.000 0.452 56 Q N -0.123 119.462 119.800 -0.358 0.000 2.050 56 Q HA -0.209 4.132 4.340 0.003 0.000 0.202 56 Q C 2.273 178.090 176.000 -0.305 0.000 0.980 56 Q CA 1.343 56.756 55.803 -0.651 0.000 0.840 56 Q CB -0.213 28.043 28.738 -0.803 0.000 0.898 56 Q HN 0.374 nan 8.270 nan 0.000 0.424 57 M N 0.984 120.475 119.600 -0.181 0.000 2.080 57 M HA -0.218 4.264 4.480 0.003 0.000 0.260 57 M C 1.575 177.840 176.300 -0.059 0.000 1.068 57 M CA 1.695 56.932 55.300 -0.106 0.000 1.109 57 M CB -0.576 31.939 32.600 -0.142 0.000 1.342 57 M HN 0.168 nan 8.290 nan 0.000 0.405 58 D N 0.125 120.488 120.400 -0.061 0.000 2.123 58 D HA -0.194 4.448 4.640 0.003 0.000 0.196 58 D C 1.765 178.080 176.300 0.026 0.000 0.992 58 D CA 1.496 55.486 54.000 -0.016 0.000 0.833 58 D CB -0.061 40.726 40.800 -0.021 0.000 0.954 58 D HN 0.539 nan 8.370 nan 0.000 0.455 59 E N -0.261 119.973 120.200 0.055 0.000 2.072 59 E HA -0.119 4.233 4.350 0.003 0.000 0.191 59 E C 2.322 179.019 176.600 0.161 0.000 0.985 59 E CA 0.495 56.983 56.400 0.146 0.000 0.801 59 E CB 0.225 30.103 29.700 0.298 0.000 0.750 59 E HN 0.105 nan 8.360 nan 0.000 0.452 60 V N 1.206 121.217 119.914 0.162 0.000 2.343 60 V HA -0.279 3.843 4.120 0.003 0.000 0.247 60 V C 2.277 178.407 176.094 0.061 0.000 1.051 60 V CA 1.892 64.272 62.300 0.133 0.000 1.036 60 V CB -0.664 31.218 31.823 0.099 0.000 0.654 60 V HN 0.329 nan 8.190 nan 0.000 0.451 61 A N -0.516 122.327 122.820 0.039 0.000 1.898 61 A HA -0.211 4.111 4.320 0.003 0.000 0.216 61 A C 2.182 179.782 177.584 0.026 0.000 1.181 61 A CA 1.701 53.754 52.037 0.026 0.000 0.620 61 A CB -0.435 18.584 19.000 0.032 0.000 0.819 61 A HN 0.611 nan 8.150 nan 0.000 0.442 62 E N -0.923 119.298 120.200 0.035 0.000 2.106 62 E HA -0.206 4.146 4.350 0.003 0.000 0.192 62 E C 2.277 178.893 176.600 0.026 0.000 0.984 62 E CA 1.131 57.549 56.400 0.030 0.000 0.806 62 E CB -0.109 29.611 29.700 0.034 0.000 0.750 62 E HN 0.444 nan 8.360 nan 0.000 0.458 63 R N 1.263 121.784 120.500 0.036 0.000 2.075 63 R HA -0.136 4.206 4.340 0.003 0.000 0.232 63 R C 2.181 178.491 176.300 0.016 0.000 1.126 63 R CA 0.929 57.045 56.100 0.026 0.000 0.963 63 R CB -0.774 29.546 30.300 0.035 0.000 0.858 63 R HN 0.163 nan 8.270 nan 0.000 0.435 64 L N -0.048 121.184 121.223 0.015 0.000 1.989 64 L HA -0.128 4.214 4.340 0.003 0.000 0.211 64 L C 1.797 178.661 176.870 -0.009 0.000 1.071 64 L CA 1.731 56.570 54.840 -0.002 0.000 0.749 64 L CB -0.911 41.135 42.059 -0.022 0.000 0.890 64 L HN 0.232 nan 8.230 nan 0.000 0.431 65 L N 0.163 121.383 121.223 -0.005 0.000 2.013 65 L HA -0.211 4.131 4.340 0.003 0.000 0.212 65 L C 2.738 179.607 176.870 -0.001 0.000 1.073 65 L CA 2.191 57.029 54.840 -0.003 0.000 0.753 65 L CB -1.983 40.079 42.059 0.004 0.000 0.890 65 L HN 0.447 nan 8.230 nan 0.000 0.432 66 A N -0.326 122.496 122.820 0.003 0.000 2.019 66 A HA -0.151 4.171 4.320 0.003 0.000 0.219 66 A C 1.941 179.524 177.584 -0.001 0.000 1.164 66 A CA 1.627 53.664 52.037 0.001 0.000 0.644 66 A CB -0.791 18.211 19.000 0.003 0.000 0.805 66 A HN 0.607 nan 8.150 nan 0.000 0.449 67 I N -5.151 115.418 120.570 -0.002 0.000 3.861 67 I HA 0.519 4.691 4.170 0.003 0.000 0.329 67 I C 1.026 177.140 176.117 -0.005 0.000 1.321 67 I CA 0.518 61.816 61.300 -0.003 0.000 1.126 67 I CB -0.111 37.889 38.000 -0.000 0.000 1.018 67 I HN 0.294 nan 8.210 nan 0.000 0.407 68 G N 0.987 109.783 108.800 -0.006 0.000 2.141 68 G HA2 -0.207 3.755 3.960 0.003 0.000 0.242 68 G HA3 -0.207 3.755 3.960 0.003 0.000 0.242 68 G C 0.512 175.403 174.900 -0.015 0.000 0.982 68 G CA -0.168 44.928 45.100 -0.008 0.000 0.662 68 G HN 0.861 nan 8.290 nan 0.000 0.527 69 G N -0.668 108.119 108.800 -0.022 0.000 2.562 69 G HA2 0.569 4.531 3.960 0.003 0.000 0.275 69 G HA3 0.569 4.531 3.960 0.003 0.000 0.275 69 G C -0.015 174.854 174.900 -0.052 0.000 1.196 69 G CA 0.469 45.544 45.100 -0.041 0.000 0.908 69 G HN 0.877 nan 8.290 nan 0.000 0.524 70 S N 2.214 117.861 115.700 -0.088 0.000 2.653 70 S HA 0.418 4.890 4.470 0.003 0.000 0.272 70 S C -2.483 172.012 174.600 -0.175 0.000 1.221 70 S CA -0.721 57.424 58.200 -0.091 0.000 1.149 70 S CB 1.861 65.023 63.200 -0.063 0.000 1.029 70 S HN 0.561 nan 8.310 nan 0.000 0.481 71 P HA 0.188 nan 4.420 nan 0.000 0.271 71 P C -0.486 176.775 177.300 -0.065 0.000 1.216 71 P CA -0.378 62.636 63.100 -0.143 0.000 0.776 71 P CB 0.308 32.005 31.700 -0.006 0.000 0.881 72 F N 1.176 121.206 119.950 0.132 0.000 2.607 72 F HA 0.017 4.546 4.527 0.003 0.000 0.374 72 F C 1.617 177.499 175.800 0.138 0.000 1.104 72 F CA 0.556 58.616 58.000 0.100 0.000 1.296 72 F CB 0.092 39.204 39.000 0.186 0.000 1.085 72 F HN 0.341 nan 8.300 nan 0.000 0.584 73 S N -0.547 115.187 115.700 0.057 0.000 3.073 73 S HA 0.248 4.719 4.470 0.003 0.000 0.252 73 S C -0.377 174.064 174.600 -0.266 0.000 0.953 73 S CA -0.236 57.958 58.200 -0.009 0.000 1.105 73 S CB -0.109 63.132 63.200 0.068 0.000 1.070 73 S HN 0.697 nan 8.310 nan 0.000 0.574 74 T N -1.188 112.932 114.554 -0.722 0.000 2.900 74 T HA 0.652 5.004 4.350 0.003 0.000 0.303 74 T C 0.511 174.601 174.700 -1.016 0.000 1.142 74 T CA -0.828 60.914 62.100 -0.596 0.000 1.007 74 T CB 1.034 69.713 68.868 -0.316 0.000 1.156 74 T HN -0.086 nan 8.240 nan 0.000 0.490 75 L N 1.270 122.231 121.223 -0.437 0.000 2.083 75 L HA 0.093 4.435 4.340 0.003 0.000 0.209 75 L C 2.726 179.505 176.870 -0.152 0.000 1.083 75 L CA 1.739 56.494 54.840 -0.141 0.000 0.752 75 L CB -0.818 41.268 42.059 0.045 0.000 0.899 75 L HN 0.877 nan 8.230 nan 0.000 0.433 76 K N 0.042 120.329 120.400 -0.187 0.000 2.032 76 K HA -0.229 4.093 4.320 0.003 0.000 0.209 76 K C 2.010 178.483 176.600 -0.213 0.000 1.048 76 K CA 1.791 57.988 56.287 -0.149 0.000 0.927 76 K CB -0.063 32.365 32.500 -0.120 0.000 0.712 76 K HN 0.353 nan 8.250 nan 0.000 0.441 77 E N -0.346 119.653 120.200 -0.335 0.000 2.110 77 E HA -0.158 4.194 4.350 0.003 0.000 0.193 77 E C 1.897 178.246 176.600 -0.417 0.000 0.988 77 E CA 1.478 57.606 56.400 -0.453 0.000 0.804 77 E CB -0.163 29.280 29.700 -0.428 0.000 0.745 77 E HN 0.368 nan 8.360 nan 0.000 0.458 78 F N 0.678 120.500 119.950 -0.214 0.000 2.075 78 F HA -0.224 4.305 4.527 0.003 0.000 0.297 78 F C 2.342 178.030 175.800 -0.186 0.000 1.113 78 F CA 0.366 58.264 58.000 -0.169 0.000 1.218 78 F CB -0.228 38.735 39.000 -0.062 0.000 0.984 78 F HN -0.001 nan 8.300 nan 0.000 0.472 79 L N 0.086 121.336 121.223 0.045 0.000 2.046 79 L HA -0.226 4.116 4.340 0.003 0.000 0.208 79 L C 2.276 179.102 176.870 -0.073 0.000 1.077 79 L CA 1.452 56.283 54.840 -0.014 0.000 0.747 79 L CB -0.485 41.569 42.059 -0.009 0.000 0.896 79 L HN 0.170 nan 8.230 nan 0.000 0.432 80 E N -0.414 119.706 120.200 -0.133 0.000 2.204 80 E HA -0.182 4.170 4.350 0.003 0.000 0.194 80 E C 1.404 177.902 176.600 -0.170 0.000 0.989 80 E CA 1.179 57.489 56.400 -0.150 0.000 0.824 80 E CB 0.072 29.659 29.700 -0.189 0.000 0.756 80 E HN 0.521 nan 8.360 nan 0.000 0.477 81 N N -0.586 117.963 118.700 -0.252 0.000 2.332 81 N HA 0.128 4.870 4.740 0.003 0.000 0.190 81 N C -0.325 175.017 175.510 -0.280 0.000 1.117 81 N CA 0.106 53.010 53.050 -0.243 0.000 0.883 81 N CB 0.731 38.943 38.487 -0.458 0.000 1.089 81 N HN -0.020 nan 8.380 nan 0.000 0.480 82 A N 0.445 123.119 122.820 -0.243 0.000 2.462 82 A HA 0.250 4.572 4.320 0.003 0.000 0.243 82 A C 1.134 178.633 177.584 -0.142 0.000 1.076 82 A CA -0.011 51.858 52.037 -0.280 0.000 0.773 82 A CB 0.193 19.104 19.000 -0.149 0.000 1.010 82 A HN 0.341 nan 8.150 nan 0.000 0.493 83 S N 1.186 116.838 115.700 -0.081 0.000 2.503 83 S HA 0.080 4.552 4.470 0.003 0.000 0.217 83 S C 0.447 175.041 174.600 -0.011 0.000 0.999 83 S CA 0.254 58.490 58.200 0.060 0.000 0.914 83 S CB -0.358 62.966 63.200 0.207 0.000 0.782 83 S HN 0.464 nan 8.310 nan 0.000 0.520 84 V N 3.451 123.328 119.914 -0.062 0.000 2.485 84 V HA 0.137 4.259 4.120 0.003 0.000 0.287 84 V C 0.453 176.514 176.094 -0.055 0.000 1.022 84 V CA 0.150 62.398 62.300 -0.087 0.000 1.067 84 V CB 0.325 32.073 31.823 -0.125 0.000 0.967 84 V HN 0.441 nan 8.190 nan 0.000 0.479 85 E N 4.560 124.733 120.200 -0.047 0.000 2.301 85 E HA 0.405 4.757 4.350 0.003 0.000 0.275 85 E C -0.293 176.298 176.600 -0.016 0.000 1.030 85 E CA -0.361 56.023 56.400 -0.027 0.000 0.852 85 E CB 1.536 31.221 29.700 -0.026 0.000 1.060 85 E HN 0.880 nan 8.360 nan 0.000 0.401 86 E N 0.353 120.552 120.200 -0.003 0.000 2.293 86 E HA 0.741 5.093 4.350 0.003 0.000 0.270 86 E C -1.557 175.051 176.600 0.013 0.000 0.879 86 E CA -1.177 55.231 56.400 0.013 0.000 0.756 86 E CB 1.910 31.626 29.700 0.027 0.000 1.208 86 E HN 0.359 nan 8.360 nan 0.000 0.428 87 A N 2.966 125.798 122.820 0.019 0.000 2.422 87 A HA 0.646 4.968 4.320 0.003 0.000 0.302 87 A C -2.574 175.024 177.584 0.024 0.000 1.041 87 A CA -1.578 50.464 52.037 0.007 0.000 0.708 87 A CB 0.992 19.982 19.000 -0.016 0.000 1.257 87 A HN 0.616 nan 8.150 nan 0.000 0.414 88 P HA 0.069 nan 4.420 nan 0.000 0.272 88 P C -1.053 176.241 177.300 -0.010 0.000 1.223 88 P CA 0.131 63.254 63.100 0.039 0.000 0.784 88 P CB 0.356 32.073 31.700 0.029 0.000 0.923 89 Y N 2.065 122.264 120.300 -0.167 0.000 2.613 89 Y HA 0.074 4.626 4.550 0.004 0.000 0.354 89 Y C 1.518 177.253 175.900 -0.275 0.000 1.063 89 Y CA 0.593 58.480 58.100 -0.355 0.000 1.384 89 Y CB 0.051 37.953 38.460 -0.930 0.000 1.199 89 Y HN 0.430 nan 8.280 nan 0.000 0.517 90 T N 0.866 115.218 114.554 -0.338 0.000 3.234 90 T HA 0.228 4.580 4.350 0.003 0.000 0.235 90 T C 0.390 174.909 174.700 -0.301 0.000 0.971 90 T CA -0.161 61.810 62.100 -0.215 0.000 1.292 90 T CB 0.002 68.792 68.868 -0.130 0.000 0.994 90 T HN 0.235 nan 8.240 nan 0.000 0.412 91 K N 2.856 123.038 120.400 -0.364 0.000 2.270 91 K HA 0.380 4.702 4.320 0.003 0.000 0.276 91 K C -2.713 173.585 176.600 -0.504 0.000 1.023 91 K CA -1.873 54.224 56.287 -0.317 0.000 0.955 91 K CB 0.602 32.972 32.500 -0.217 0.000 0.975 91 K HN 0.212 nan 8.250 nan 0.000 0.471 92 P HA 0.089 nan 4.420 nan 0.000 0.268 92 P C -1.067 176.166 177.300 -0.112 0.000 1.204 92 P CA 0.003 63.031 63.100 -0.120 0.000 0.768 92 P CB 0.576 32.298 31.700 0.036 0.000 0.842 93 K N 1.252 121.663 120.400 0.018 0.000 2.259 93 K HA 0.499 4.821 4.320 0.003 0.000 0.249 93 K C 0.111 176.801 176.600 0.150 0.000 0.942 93 K CA -0.544 55.780 56.287 0.062 0.000 0.816 93 K CB 1.182 33.721 32.500 0.064 0.000 1.155 93 K HN 0.268 nan 8.250 nan 0.000 0.428 94 T N 2.081 116.695 114.554 0.100 0.000 2.813 94 T HA 0.006 4.358 4.350 0.003 0.000 0.297 94 T C 1.294 176.077 174.700 0.138 0.000 1.036 94 T CA -0.286 61.877 62.100 0.106 0.000 1.044 94 T CB 0.449 69.358 68.868 0.069 0.000 0.993 94 T HN 0.575 nan 8.240 nan 0.000 0.535 95 M N 1.496 121.189 119.600 0.154 0.000 2.108 95 M HA -0.112 4.370 4.480 0.003 0.000 0.261 95 M C 1.401 177.826 176.300 0.208 0.000 1.066 95 M CA 1.848 57.264 55.300 0.193 0.000 1.107 95 M CB -0.590 32.160 32.600 0.250 0.000 1.356 95 M HN 0.534 nan 8.290 nan 0.000 0.406 96 D N -0.536 119.974 120.400 0.185 0.000 2.144 96 D HA -0.165 4.476 4.640 0.003 0.000 0.199 96 D C 2.042 178.415 176.300 0.122 0.000 0.984 96 D CA 1.299 55.400 54.000 0.169 0.000 0.834 96 D CB -0.299 40.569 40.800 0.113 0.000 0.955 96 D HN 0.550 nan 8.370 nan 0.000 0.465 97 Q N -0.233 119.624 119.800 0.094 0.000 2.079 97 Q HA -0.050 4.292 4.340 0.003 0.000 0.200 97 Q C 2.347 178.388 176.000 0.067 0.000 0.974 97 Q CA 0.681 56.524 55.803 0.066 0.000 0.840 97 Q CB -0.039 28.729 28.738 0.049 0.000 0.898 97 Q HN 0.305 nan 8.270 nan 0.000 0.430 98 L N -0.293 120.985 121.223 0.092 0.000 2.027 98 L HA -0.186 4.156 4.340 0.003 0.000 0.206 98 L C 2.400 179.288 176.870 0.031 0.000 1.074 98 L CA 0.740 55.627 54.840 0.078 0.000 0.745 98 L CB -0.303 41.820 42.059 0.107 0.000 0.898 98 L HN 0.333 nan 8.230 nan 0.000 0.433 99 M N -0.871 118.766 119.600 0.062 0.000 2.175 99 M HA -0.153 4.329 4.480 0.003 0.000 0.264 99 M C 2.227 178.546 176.300 0.032 0.000 1.063 99 M CA 1.437 56.761 55.300 0.040 0.000 1.119 99 M CB -1.004 31.711 32.600 0.191 0.000 1.377 99 M HN 0.196 nan 8.290 nan 0.000 0.415 100 E N 0.392 120.628 120.200 0.060 0.000 2.077 100 E HA -0.210 4.142 4.350 0.003 0.000 0.193 100 E C 1.646 178.243 176.600 -0.004 0.000 0.989 100 E CA 1.387 57.810 56.400 0.039 0.000 0.800 100 E CB -0.400 29.326 29.700 0.043 0.000 0.746 100 E HN 0.491 nan 8.360 nan 0.000 0.452 101 D N 0.768 121.162 120.400 -0.010 0.000 2.097 101 D HA -0.139 4.503 4.640 0.003 0.000 0.197 101 D C 2.029 178.291 176.300 -0.063 0.000 0.984 101 D CA 0.457 54.439 54.000 -0.029 0.000 0.826 101 D CB -0.212 40.584 40.800 -0.007 0.000 0.973 101 D HN 0.085 nan 8.370 nan 0.000 0.460 102 L N 0.478 121.654 121.223 -0.079 0.000 1.989 102 L HA -0.135 4.207 4.340 0.003 0.000 0.211 102 L C 2.242 179.000 176.870 -0.187 0.000 1.071 102 L CA 1.411 56.176 54.840 -0.126 0.000 0.749 102 L CB -0.958 40.940 42.059 -0.269 0.000 0.890 102 L HN 0.021 nan 8.230 nan 0.000 0.431 103 V N 0.872 120.700 119.914 -0.143 0.000 2.295 103 V HA -0.224 3.898 4.120 0.003 0.000 0.246 103 V C 2.891 178.922 176.094 -0.105 0.000 1.049 103 V CA 1.782 64.032 62.300 -0.084 0.000 1.024 103 V CB -1.479 30.355 31.823 0.019 0.000 0.648 103 V HN 0.654 nan 8.190 nan 0.000 0.447 104 G N -0.511 108.233 108.800 -0.093 0.000 2.469 104 G HA2 -0.281 3.681 3.960 0.003 0.000 0.219 104 G HA3 -0.281 3.681 3.960 0.003 0.000 0.219 104 G C 1.687 176.484 174.900 -0.172 0.000 1.150 104 G CA 1.720 46.761 45.100 -0.098 0.000 0.763 104 G HN 0.488 nan 8.290 nan 0.000 0.561 105 T N 1.261 115.662 114.554 -0.256 0.000 2.777 105 T HA -0.003 4.349 4.350 0.003 0.000 0.266 105 T C 2.456 176.784 174.700 -0.620 0.000 1.040 105 T CA 0.915 62.748 62.100 -0.445 0.000 1.141 105 T CB -0.211 68.334 68.868 -0.539 0.000 0.868 105 T HN 0.156 nan 8.240 nan 0.000 0.444 106 L N 0.732 121.611 121.223 -0.572 0.000 2.042 106 L HA -0.140 4.202 4.340 0.003 0.000 0.210 106 L C 2.725 179.426 176.870 -0.281 0.000 1.076 106 L CA 1.497 56.054 54.840 -0.472 0.000 0.749 106 L CB -0.566 41.354 42.059 -0.232 0.000 0.893 106 L HN 0.318 nan 8.230 nan 0.000 0.432 107 E N 0.005 120.096 120.200 -0.183 0.000 2.077 107 E HA -0.264 4.088 4.350 0.003 0.000 0.193 107 E C 2.242 178.770 176.600 -0.120 0.000 0.989 107 E CA 1.214 57.553 56.400 -0.102 0.000 0.800 107 E CB -0.170 29.495 29.700 -0.058 0.000 0.746 107 E HN 0.427 nan 8.360 nan 0.000 0.452 108 L N 0.741 121.863 121.223 -0.168 0.000 2.017 108 L HA -0.192 4.150 4.340 0.003 0.000 0.208 108 L C 2.173 178.948 176.870 -0.158 0.000 1.073 108 L CA 1.140 55.897 54.840 -0.137 0.000 0.745 108 L CB -0.052 41.916 42.059 -0.151 0.000 0.894 108 L HN 0.151 nan 8.230 nan 0.000 0.432 109 L N -0.399 120.637 121.223 -0.313 0.000 2.056 109 L HA -0.212 4.130 4.340 0.003 0.000 0.207 109 L C 2.868 179.476 176.870 -0.436 0.000 1.078 109 L CA 1.346 55.912 54.840 -0.456 0.000 0.749 109 L CB -0.649 40.982 42.059 -0.713 0.000 0.901 109 L HN 0.322 nan 8.230 nan 0.000 0.433 110 R N 0.428 120.774 120.500 -0.258 0.000 2.080 110 R HA -0.198 4.144 4.340 0.003 0.000 0.236 110 R C 1.814 178.137 176.300 0.037 0.000 1.137 110 R CA 2.207 58.261 56.100 -0.077 0.000 0.943 110 R CB -0.304 29.986 30.300 -0.018 0.000 0.846 110 R HN 0.330 nan 8.270 nan 0.000 0.431 111 D N 0.437 120.850 120.400 0.021 0.000 2.144 111 D HA -0.147 4.495 4.640 0.003 0.000 0.199 111 D C 1.840 178.217 176.300 0.128 0.000 0.984 111 D CA 1.261 55.298 54.000 0.061 0.000 0.834 111 D CB -0.195 40.624 40.800 0.032 0.000 0.955 111 D HN 0.465 nan 8.370 nan 0.000 0.465 112 E N -0.383 119.924 120.200 0.179 0.000 2.072 112 E HA -0.151 4.201 4.350 0.003 0.000 0.191 112 E C 2.039 179.000 176.600 0.602 0.000 0.985 112 E CA 0.559 57.177 56.400 0.363 0.000 0.801 112 E CB -0.116 29.795 29.700 0.352 0.000 0.750 112 E HN 0.323 nan 8.360 nan 0.000 0.452 113 Y N 1.412 121.903 120.300 0.319 0.000 2.224 113 Y HA -0.187 4.365 4.550 0.003 0.000 0.289 113 Y C 2.380 178.325 175.900 0.074 0.000 1.146 113 Y CA 0.993 59.278 58.100 0.308 0.000 1.182 113 Y CB -0.559 38.065 38.460 0.273 0.000 0.983 113 Y HN -0.060 nan 8.280 nan 0.000 0.524 114 K N 0.792 121.324 120.400 0.220 0.000 2.032 114 K HA -0.205 4.117 4.320 0.003 0.000 0.209 114 K C 1.919 178.513 176.600 -0.009 0.000 1.048 114 K CA 1.800 58.137 56.287 0.084 0.000 0.927 114 K CB -0.460 32.084 32.500 0.075 0.000 0.712 114 K HN 0.384 nan 8.250 nan 0.000 0.441 115 Q N -0.953 118.845 119.800 -0.002 0.000 2.084 115 Q HA -0.080 4.262 4.340 0.003 0.000 0.202 115 Q C 2.101 177.891 176.000 -0.350 0.000 0.978 115 Q CA 1.519 57.267 55.803 -0.091 0.000 0.844 115 Q CB -0.356 28.387 28.738 0.009 0.000 0.898 115 Q HN 0.575 nan 8.270 nan 0.000 0.426 116 G N 0.760 109.120 108.800 -0.733 0.000 2.408 116 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 116 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 116 G C 1.392 175.899 174.900 -0.654 0.000 1.150 116 G CA 0.467 44.651 45.100 -1.527 0.000 0.776 116 G HN 0.208 nan 8.290 nan 0.000 0.542 117 I N 0.430 120.800 120.570 -0.332 0.000 2.179 117 I HA -0.143 4.029 4.170 0.003 0.000 0.242 117 I C 2.781 178.805 176.117 -0.156 0.000 1.088 117 I CA 1.300 62.494 61.300 -0.177 0.000 1.357 117 I CB -0.178 37.778 38.000 -0.074 0.000 1.051 117 I HN 0.227 nan 8.210 nan 0.000 0.409 118 E N 0.411 120.523 120.200 -0.147 0.000 2.051 118 E HA -0.252 4.100 4.350 0.003 0.000 0.192 118 E C 2.157 178.686 176.600 -0.119 0.000 0.991 118 E CA 1.150 57.485 56.400 -0.107 0.000 0.799 118 E CB -0.163 29.488 29.700 -0.082 0.000 0.748 118 E HN 0.303 nan 8.360 nan 0.000 0.449 119 L N 0.622 121.742 121.223 -0.170 0.000 2.012 119 L HA -0.189 4.153 4.340 0.003 0.000 0.210 119 L C 2.504 179.298 176.870 -0.127 0.000 1.073 119 L CA 1.754 56.503 54.840 -0.150 0.000 0.748 119 L CB -0.476 41.453 42.059 -0.217 0.000 0.891 119 L HN 0.075 nan 8.230 nan 0.000 0.431 120 T N -1.481 112.974 114.554 -0.164 0.000 2.867 120 T HA -0.186 4.166 4.350 0.003 0.000 0.268 120 T C 1.673 176.322 174.700 -0.086 0.000 1.057 120 T CA 1.336 63.364 62.100 -0.121 0.000 1.136 120 T CB -0.271 68.507 68.868 -0.150 0.000 0.874 120 T HN 0.482 nan 8.240 nan 0.000 0.466 121 D N 0.366 120.713 120.400 -0.087 0.000 2.097 121 D HA -0.100 4.542 4.640 0.003 0.000 0.197 121 D C 2.203 178.472 176.300 -0.051 0.000 0.984 121 D CA 1.058 55.020 54.000 -0.064 0.000 0.826 121 D CB 0.028 40.791 40.800 -0.060 0.000 0.973 121 D HN 0.218 nan 8.370 nan 0.000 0.460 122 K N 1.315 121.683 120.400 -0.053 0.000 2.063 122 K HA -0.131 4.191 4.320 0.003 0.000 0.208 122 K C 1.799 178.378 176.600 -0.035 0.000 1.048 122 K CA 1.352 57.615 56.287 -0.041 0.000 0.928 122 K CB -0.132 32.343 32.500 -0.043 0.000 0.713 122 K HN 0.133 nan 8.250 nan 0.000 0.442 123 E N -1.157 119.020 120.200 -0.039 0.000 2.481 123 E HA 0.061 4.413 4.350 0.003 0.000 0.195 123 E C 0.517 177.100 176.600 -0.028 0.000 1.047 123 E CA 0.446 56.828 56.400 -0.030 0.000 0.867 123 E CB 0.088 29.771 29.700 -0.027 0.000 0.858 123 E HN 0.559 nan 8.360 nan 0.000 0.513 124 G N 2.840 111.621 108.800 -0.033 0.000 2.176 124 G HA2 -0.256 3.706 3.960 0.003 0.000 0.252 124 G HA3 -0.256 3.706 3.960 0.003 0.000 0.252 124 G C -0.174 174.708 174.900 -0.030 0.000 1.024 124 G CA 0.408 45.490 45.100 -0.030 0.000 0.755 124 G HN 0.268 nan 8.290 nan 0.000 0.507 125 D N 0.485 120.863 120.400 -0.036 0.000 2.524 125 D HA 0.326 4.968 4.640 0.003 0.000 0.222 125 D C 1.342 177.615 176.300 -0.045 0.000 1.142 125 D CA -0.500 53.479 54.000 -0.036 0.000 0.973 125 D CB 0.048 40.829 40.800 -0.032 0.000 1.025 125 D HN 0.242 nan 8.370 nan 0.000 0.519 126 D N 1.851 122.226 120.400 -0.042 0.000 2.123 126 D HA -0.138 4.504 4.640 0.003 0.000 0.196 126 D C 1.988 178.254 176.300 -0.056 0.000 0.992 126 D CA 0.871 54.843 54.000 -0.047 0.000 0.833 126 D CB 0.476 41.253 40.800 -0.038 0.000 0.954 126 D HN 0.281 nan 8.370 nan 0.000 0.455 127 V N 1.362 121.245 119.914 -0.051 0.000 2.261 127 V HA -0.228 3.894 4.120 0.003 0.000 0.246 127 V C 2.608 178.654 176.094 -0.080 0.000 1.047 127 V CA 1.983 64.247 62.300 -0.059 0.000 1.015 127 V CB -0.899 30.898 31.823 -0.044 0.000 0.642 127 V HN 0.209 nan 8.190 nan 0.000 0.446 128 T N 0.105 114.619 114.554 -0.067 0.000 2.746 128 T HA -0.227 4.125 4.350 0.003 0.000 0.267 128 T C 1.894 176.528 174.700 -0.110 0.000 1.039 128 T CA 1.661 63.717 62.100 -0.074 0.000 1.142 128 T CB -0.553 68.295 68.868 -0.034 0.000 0.866 128 T HN 0.557 nan 8.240 nan 0.000 0.444 129 N N 1.138 119.779 118.700 -0.099 0.000 2.021 129 N HA -0.208 4.534 4.740 0.003 0.000 0.198 129 N C 1.371 176.809 175.510 -0.119 0.000 1.041 129 N CA 1.903 54.890 53.050 -0.105 0.000 0.862 129 N CB -0.206 38.231 38.487 -0.083 0.000 1.048 129 N HN 0.227 nan 8.380 nan 0.000 0.427 130 D N 0.626 120.956 120.400 -0.117 0.000 2.144 130 D HA -0.133 4.508 4.640 0.003 0.000 0.199 130 D C 1.950 178.121 176.300 -0.215 0.000 0.984 130 D CA 0.508 54.430 54.000 -0.131 0.000 0.834 130 D CB -0.251 40.489 40.800 -0.101 0.000 0.955 130 D HN 0.415 nan 8.370 nan 0.000 0.465 131 M N -0.118 119.313 119.600 -0.281 0.000 2.086 131 M HA -0.187 4.295 4.480 0.003 0.000 0.261 131 M C 1.591 177.434 176.300 -0.762 0.000 1.067 131 M CA 1.103 56.081 55.300 -0.538 0.000 1.116 131 M CB 0.042 32.396 32.600 -0.410 0.000 1.348 131 M HN -0.016 nan 8.290 nan 0.000 0.407 132 L N 0.660 121.647 121.223 -0.393 0.000 2.083 132 L HA -0.165 4.177 4.340 0.003 0.000 0.209 132 L C 2.237 179.077 176.870 -0.050 0.000 1.083 132 L CA 1.717 56.426 54.840 -0.218 0.000 0.752 132 L CB -1.133 40.834 42.059 -0.152 0.000 0.899 132 L HN 0.375 nan 8.230 nan 0.000 0.433 133 I N -0.770 119.749 120.570 -0.085 0.000 2.179 133 I HA -0.323 3.849 4.170 0.003 0.000 0.242 133 I C 2.592 178.718 176.117 0.015 0.000 1.088 133 I CA 1.255 62.549 61.300 -0.010 0.000 1.357 133 I CB -0.527 37.451 38.000 -0.036 0.000 1.051 133 I HN 0.213 nan 8.210 nan 0.000 0.409 134 A N 0.810 123.576 122.820 -0.090 0.000 1.917 134 A HA -0.221 4.101 4.320 0.003 0.000 0.219 134 A C 2.231 179.906 177.584 0.152 0.000 1.182 134 A CA 1.660 53.669 52.037 -0.048 0.000 0.633 134 A CB -1.121 17.764 19.000 -0.191 0.000 0.819 134 A HN 0.429 nan 8.150 nan 0.000 0.448 135 F N -0.460 119.573 119.950 0.139 0.000 2.163 135 F HA -0.097 4.431 4.527 0.002 0.000 0.297 135 F C 2.405 178.388 175.800 0.306 0.000 1.094 135 F CA 1.224 59.370 58.000 0.244 0.000 1.290 135 F CB -0.079 39.152 39.000 0.385 0.000 1.017 135 F HN 0.186 nan 8.300 nan 0.000 0.483 136 K N 1.253 121.948 120.400 0.491 0.000 2.097 136 K HA -0.156 4.166 4.320 0.003 0.000 0.206 136 K C 2.195 178.932 176.600 0.229 0.000 1.049 136 K CA 1.073 57.569 56.287 0.348 0.000 0.933 136 K CB -0.236 32.439 32.500 0.292 0.000 0.717 136 K HN 0.175 nan 8.250 nan 0.000 0.442 137 A N 0.549 123.481 122.820 0.186 0.000 1.892 137 A HA -0.210 4.112 4.320 0.003 0.000 0.218 137 A C 2.232 179.892 177.584 0.127 0.000 1.188 137 A CA 2.303 54.415 52.037 0.125 0.000 0.631 137 A CB -1.026 18.028 19.000 0.090 0.000 0.822 137 A HN 0.442 nan 8.150 nan 0.000 0.447 138 S N -0.733 115.063 115.700 0.159 0.000 2.371 138 S HA -0.077 4.395 4.470 0.003 0.000 0.224 138 S C 1.914 176.623 174.600 0.182 0.000 1.029 138 S CA 1.186 59.446 58.200 0.099 0.000 0.978 138 S CB -0.541 62.731 63.200 0.121 0.000 0.833 138 S HN 0.464 nan 8.310 nan 0.000 0.466 139 I N 1.847 122.620 120.570 0.338 0.000 2.118 139 I HA -0.233 3.939 4.170 0.003 0.000 0.241 139 I C 2.147 178.427 176.117 0.271 0.000 1.070 139 I CA 1.639 63.168 61.300 0.381 0.000 1.327 139 I CB -0.526 37.612 38.000 0.229 0.000 1.034 139 I HN 0.272 nan 8.210 nan 0.000 0.405 140 D N 0.806 121.325 120.400 0.198 0.000 2.104 140 D HA -0.225 4.417 4.640 0.003 0.000 0.194 140 D C 2.068 178.506 176.300 0.230 0.000 0.994 140 D CA 1.231 55.340 54.000 0.181 0.000 0.830 140 D CB -0.340 40.542 40.800 0.136 0.000 0.959 140 D HN 0.294 nan 8.370 nan 0.000 0.452 141 K N 0.079 120.591 120.400 0.187 0.000 2.032 141 K HA -0.176 4.146 4.320 0.003 0.000 0.209 141 K C 2.073 178.796 176.600 0.205 0.000 1.048 141 K CA 1.147 57.580 56.287 0.244 0.000 0.927 141 K CB -0.050 32.503 32.500 0.088 0.000 0.712 141 K HN 0.295 nan 8.250 nan 0.000 0.441 142 H N 0.555 119.800 119.070 0.291 0.000 2.353 142 H HA -0.110 4.448 4.556 0.003 0.000 0.300 142 H C 2.325 177.869 175.328 0.360 0.000 1.090 142 H CA 1.570 57.825 56.048 0.345 0.000 1.327 142 H CB -0.300 29.735 29.762 0.456 0.000 1.383 142 H HN 0.242 nan 8.280 nan 0.000 0.508 143 I N 0.013 120.816 120.570 0.388 0.000 2.163 143 I HA -0.300 3.872 4.170 0.003 0.000 0.243 143 I C 2.735 179.031 176.117 0.298 0.000 1.085 143 I CA 1.535 63.010 61.300 0.292 0.000 1.347 143 I CB -0.387 37.734 38.000 0.203 0.000 1.044 143 I HN 0.285 nan 8.210 nan 0.000 0.408 144 W N 1.968 123.352 121.300 0.139 0.000 2.333 144 W HA -0.255 4.407 4.660 0.003 0.000 0.316 144 W C 2.355 178.935 176.519 0.102 0.000 1.215 144 W CA 1.600 59.004 57.345 0.098 0.000 1.278 144 W CB -0.567 28.928 29.460 0.058 0.000 1.154 144 W HN -0.010 nan 8.180 nan 0.000 0.486 145 M N -0.644 118.648 119.600 -0.514 0.000 2.086 145 M HA -0.162 4.320 4.480 0.003 0.000 0.261 145 M C 2.208 178.245 176.300 -0.438 0.000 1.067 145 M CA 1.976 56.780 55.300 -0.825 0.000 1.116 145 M CB -1.059 31.067 32.600 -0.790 0.000 1.348 145 M HN -0.019 nan 8.290 nan 0.000 0.407 146 F N 0.506 120.411 119.950 -0.074 0.000 2.186 146 F HA -0.139 4.390 4.527 0.003 0.000 0.299 146 F C 2.496 178.358 175.800 0.103 0.000 1.090 146 F CA 0.995 59.005 58.000 0.018 0.000 1.307 146 F CB -0.349 38.655 39.000 0.006 0.000 1.019 146 F HN -0.020 nan 8.300 nan 0.000 0.489 147 K N 0.375 120.916 120.400 0.236 0.000 2.057 147 K HA -0.083 4.239 4.320 0.003 0.000 0.207 147 K C 2.318 178.999 176.600 0.134 0.000 1.049 147 K CA 1.181 57.578 56.287 0.184 0.000 0.931 147 K CB -0.880 31.725 32.500 0.173 0.000 0.714 147 K HN 0.252 nan 8.250 nan 0.000 0.440 148 A N 0.961 123.814 122.820 0.055 0.000 1.908 148 A HA -0.185 4.137 4.320 0.003 0.000 0.218 148 A C 2.099 179.704 177.584 0.034 0.000 1.181 148 A CA 1.393 53.438 52.037 0.014 0.000 0.627 148 A CB -0.808 18.106 19.000 -0.144 0.000 0.818 148 A HN 0.339 nan 8.150 nan 0.000 0.445 149 F N 0.338 120.224 119.950 -0.107 0.000 2.161 149 F HA -0.105 4.424 4.527 0.004 0.000 0.300 149 F C 1.523 177.329 175.800 0.010 0.000 1.089 149 F CA 1.648 59.609 58.000 -0.065 0.000 1.282 149 F CB -0.132 38.814 39.000 -0.090 0.000 1.010 149 F HN 0.114 nan 8.300 nan 0.000 0.485 150 L N 0.147 121.457 121.223 0.145 0.000 2.627 150 L HA 0.221 4.563 4.340 0.003 0.000 0.233 150 L C 1.576 178.443 176.870 -0.005 0.000 1.144 150 L CA 0.600 55.476 54.840 0.060 0.000 0.892 150 L CB -0.825 41.344 42.059 0.183 0.000 1.039 150 L HN 0.422 nan 8.230 nan 0.000 0.442 151 G N 0.390 109.179 108.800 -0.019 0.000 2.160 151 G HA2 -0.284 3.678 3.960 0.003 0.000 0.251 151 G HA3 -0.284 3.678 3.960 0.003 0.000 0.251 151 G C 0.118 175.037 174.900 0.032 0.000 1.008 151 G CA 0.201 45.297 45.100 -0.008 0.000 0.724 151 G HN 0.420 nan 8.290 nan 0.000 0.514 152 K N -0.307 120.130 120.400 0.063 0.000 2.340 152 K HA 0.808 5.130 4.320 0.003 0.000 0.244 152 K C 0.472 177.137 176.600 0.110 0.000 0.973 152 K CA -0.361 55.973 56.287 0.078 0.000 0.828 152 K CB 1.967 34.514 32.500 0.079 0.000 1.226 152 K HN 0.523 nan 8.250 nan 0.000 0.437 153 A N 1.856 124.739 122.820 0.104 0.000 2.386 153 A HA 0.245 4.567 4.320 0.003 0.000 0.248 153 A C -1.715 175.957 177.584 0.146 0.000 1.082 153 A CA -1.127 50.986 52.037 0.127 0.000 0.789 153 A CB -0.265 18.787 19.000 0.088 0.000 1.025 153 A HN 0.521 nan 8.150 nan 0.000 0.490 154 P HA -0.083 nan 4.420 nan 0.000 0.222 154 P C 1.022 178.400 177.300 0.131 0.000 1.147 154 P CA 1.026 64.244 63.100 0.197 0.000 0.790 154 P CB 0.038 31.882 31.700 0.240 0.000 0.780 155 L N -0.886 120.395 121.223 0.096 0.000 2.307 155 L HA 0.066 4.408 4.340 0.003 0.000 0.211 155 L C 1.662 178.568 176.870 0.060 0.000 1.099 155 L CA 0.294 55.176 54.840 0.070 0.000 0.816 155 L CB -0.582 41.509 42.059 0.054 0.000 0.952 155 L HN 0.118 nan 8.230 nan 0.000 0.455 156 E N 0.000 120.237 120.200 0.062 0.000 2.725 156 E HA 0.000 4.352 4.350 0.003 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.729 29.700 0.048 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440