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_E DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIGWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.124 176.094 0.050 0.000 1.182 7 V CA 0.000 62.334 62.300 0.057 0.000 1.235 7 V CB 0.000 31.870 31.823 0.078 0.000 1.184 8 D N 2.057 122.492 120.400 0.059 0.000 2.494 8 D HA 0.541 5.182 4.640 0.001 0.000 0.259 8 D C 1.065 177.413 176.300 0.080 0.000 1.109 8 D CA 0.274 54.301 54.000 0.046 0.000 1.040 8 D CB 1.307 42.125 40.800 0.030 0.000 1.175 8 D HN 0.421 nan 8.370 nan 0.000 0.584 9 T N -0.210 114.377 114.554 0.056 0.000 2.720 9 T HA -0.169 4.181 4.350 0.001 0.000 0.268 9 T C 1.578 176.351 174.700 0.122 0.000 1.037 9 T CA 1.683 63.835 62.100 0.086 0.000 1.144 9 T CB -0.240 68.648 68.868 0.034 0.000 0.864 9 T HN 0.412 nan 8.240 nan 0.000 0.444 10 K N 1.010 121.447 120.400 0.063 0.000 2.009 10 K HA -0.141 4.180 4.320 0.001 0.000 0.210 10 K C 2.471 179.086 176.600 0.025 0.000 1.049 10 K CA 1.561 57.863 56.287 0.025 0.000 0.929 10 K CB -0.180 32.318 32.500 -0.003 0.000 0.714 10 K HN 0.496 nan 8.250 nan 0.000 0.440 11 E N 0.013 120.251 120.200 0.063 0.000 2.150 11 E HA -0.178 4.172 4.350 0.001 0.000 0.193 11 E C 1.904 178.590 176.600 0.143 0.000 0.985 11 E CA 0.836 57.289 56.400 0.087 0.000 0.814 11 E CB -0.153 29.606 29.700 0.099 0.000 0.752 11 E HN 0.238 nan 8.360 nan 0.000 0.466 12 F N 1.473 121.449 119.950 0.043 0.000 2.084 12 F HA -0.195 4.333 4.527 0.001 0.000 0.296 12 F C 1.980 177.834 175.800 0.090 0.000 1.111 12 F CA 0.955 58.990 58.000 0.059 0.000 1.224 12 F CB -0.134 38.873 39.000 0.011 0.000 0.991 12 F HN -0.072 nan 8.300 nan 0.000 0.471 13 L N 0.987 122.251 121.223 0.068 0.000 2.042 13 L HA -0.265 4.075 4.340 0.001 0.000 0.210 13 L C 2.238 179.052 176.870 -0.094 0.000 1.076 13 L CA 1.662 56.481 54.840 -0.035 0.000 0.749 13 L CB -1.659 40.434 42.059 0.056 0.000 0.893 13 L HN 0.216 nan 8.230 nan 0.000 0.432 14 N N -1.524 117.125 118.700 -0.086 0.000 2.166 14 N HA -0.225 4.516 4.740 0.001 0.000 0.186 14 N C 2.021 177.619 175.510 0.146 0.000 1.019 14 N CA 1.012 53.968 53.050 -0.157 0.000 0.856 14 N CB -0.188 37.978 38.487 -0.534 0.000 0.993 14 N HN 0.469 nan 8.380 nan 0.000 0.426 15 H N 0.266 119.362 119.070 0.044 0.000 2.353 15 H HA -0.037 4.520 4.556 0.001 0.000 0.300 15 H C 1.138 176.428 175.328 -0.064 0.000 1.090 15 H CA 1.259 57.339 56.048 0.054 0.000 1.327 15 H CB 0.486 30.205 29.762 -0.072 0.000 1.383 15 H HN 0.250 nan 8.280 nan 0.000 0.508 16 Q N 0.303 120.005 119.800 -0.163 0.000 2.172 16 Q HA -0.059 4.282 4.340 0.001 0.000 0.200 16 Q C 2.730 178.685 176.000 -0.076 0.000 0.964 16 Q CA 0.623 56.346 55.803 -0.133 0.000 0.855 16 Q CB -0.523 28.105 28.738 -0.183 0.000 0.918 16 Q HN 0.338 nan 8.270 nan 0.000 0.444 17 V N 1.544 121.431 119.914 -0.044 0.000 2.332 17 V HA -0.291 3.829 4.120 0.001 0.000 0.248 17 V C 2.378 178.363 176.094 -0.182 0.000 1.055 17 V CA 1.867 64.133 62.300 -0.057 0.000 1.038 17 V CB -1.112 30.747 31.823 0.060 0.000 0.651 17 V HN 0.340 nan 8.190 nan 0.000 0.450 18 A N 0.278 123.104 122.820 0.010 0.000 1.845 18 A HA -0.238 4.082 4.320 0.001 0.000 0.215 18 A C 2.103 179.570 177.584 -0.194 0.000 1.195 18 A CA 2.091 54.118 52.037 -0.016 0.000 0.616 18 A CB -0.777 18.244 19.000 0.035 0.000 0.832 18 A HN 0.563 nan 8.150 nan 0.000 0.443 19 N N 0.110 118.687 118.700 -0.205 0.000 2.036 19 N HA -0.145 4.595 4.740 0.001 0.000 0.195 19 N C 1.538 176.981 175.510 -0.110 0.000 1.037 19 N CA 1.439 54.389 53.050 -0.167 0.000 0.855 19 N CB -0.530 37.873 38.487 -0.140 0.000 1.033 19 N HN 0.274 nan 8.380 nan 0.000 0.423 20 L N 1.768 122.934 121.223 -0.095 0.000 2.042 20 L HA -0.090 4.250 4.340 0.001 0.000 0.210 20 L C 1.859 178.634 176.870 -0.158 0.000 1.076 20 L CA 1.370 56.185 54.840 -0.041 0.000 0.749 20 L CB -1.454 40.584 42.059 -0.034 0.000 0.893 20 L HN 0.289 nan 8.230 nan 0.000 0.432 21 N N -0.463 118.029 118.700 -0.347 0.000 2.188 21 N HA -0.120 4.621 4.740 0.001 0.000 0.184 21 N C 1.880 177.264 175.510 -0.209 0.000 1.018 21 N CA 1.148 53.942 53.050 -0.427 0.000 0.858 21 N CB 0.210 38.092 38.487 -1.008 0.000 0.989 21 N HN 0.185 nan 8.380 nan 0.000 0.426 22 V N 1.118 120.949 119.914 -0.139 0.000 2.358 22 V HA -0.177 3.944 4.120 0.001 0.000 0.246 22 V C 2.052 178.147 176.094 0.001 0.000 1.047 22 V CA 1.129 63.405 62.300 -0.041 0.000 1.035 22 V CB -0.644 31.159 31.823 -0.032 0.000 0.658 22 V HN 0.156 nan 8.190 nan 0.000 0.452 23 F N 1.393 121.214 119.950 -0.215 0.000 2.134 23 F HA -0.177 4.350 4.527 0.001 0.000 0.299 23 F C 2.481 178.121 175.800 -0.267 0.000 1.097 23 F CA 2.174 60.013 58.000 -0.268 0.000 1.264 23 F CB -0.922 37.869 39.000 -0.348 0.000 1.001 23 F HN 0.091 nan 8.300 nan 0.000 0.479 24 T N -0.142 114.229 114.554 -0.305 0.000 2.746 24 T HA -0.125 4.226 4.350 0.001 0.000 0.267 24 T C 2.248 176.814 174.700 -0.223 0.000 1.039 24 T CA 1.579 63.425 62.100 -0.422 0.000 1.142 24 T CB -0.451 68.135 68.868 -0.470 0.000 0.866 24 T HN 0.091 nan 8.240 nan 0.000 0.444 25 V N 1.256 121.088 119.914 -0.137 0.000 2.453 25 V HA -0.081 4.039 4.120 0.001 0.000 0.247 25 V C 2.485 178.495 176.094 -0.140 0.000 1.048 25 V CA 1.464 63.713 62.300 -0.085 0.000 1.049 25 V CB -0.424 31.404 31.823 0.009 0.000 0.672 25 V HN 0.417 nan 8.190 nan 0.000 0.457 26 K N -0.004 120.327 120.400 -0.115 0.000 2.097 26 K HA -0.150 4.171 4.320 0.001 0.000 0.206 26 K C 2.116 178.598 176.600 -0.196 0.000 1.049 26 K CA 1.573 57.805 56.287 -0.093 0.000 0.933 26 K CB -0.224 32.276 32.500 -0.000 0.000 0.717 26 K HN 0.402 nan 8.250 nan 0.000 0.442 27 I N 0.260 120.632 120.570 -0.329 0.000 2.163 27 I HA -0.339 3.832 4.170 0.001 0.000 0.243 27 I C 2.263 178.169 176.117 -0.352 0.000 1.085 27 I CA 1.601 62.670 61.300 -0.384 0.000 1.347 27 I CB -0.349 37.352 38.000 -0.499 0.000 1.044 27 I HN 0.353 nan 8.210 nan 0.000 0.408 28 H N -0.315 118.396 119.070 -0.598 0.000 2.319 28 H HA -0.254 4.302 4.556 0.001 0.000 0.299 28 H C 2.348 176.917 175.328 -1.266 0.000 1.092 28 H CA 1.487 56.806 56.048 -1.216 0.000 1.302 28 H CB 0.036 28.881 29.762 -1.528 0.000 1.373 28 H HN 0.392 nan 8.280 nan 0.000 0.497 29 Q N 1.046 120.526 119.800 -0.535 0.000 2.045 29 Q HA -0.198 4.143 4.340 0.001 0.000 0.206 29 Q C 2.256 178.246 176.000 -0.015 0.000 0.991 29 Q CA 2.084 57.837 55.803 -0.083 0.000 0.851 29 Q CB -0.136 28.646 28.738 0.074 0.000 0.911 29 Q HN 0.492 nan 8.270 nan 0.000 0.418 30 I N 0.369 120.873 120.570 -0.110 0.000 2.163 30 I HA -0.241 3.930 4.170 0.001 0.000 0.243 30 I C 2.403 178.447 176.117 -0.122 0.000 1.085 30 I CA 1.300 62.549 61.300 -0.084 0.000 1.347 30 I CB -0.694 37.229 38.000 -0.128 0.000 1.044 30 I HN 0.435 nan 8.210 nan 0.000 0.408 31 G N 0.127 108.778 108.800 -0.247 0.000 2.418 31 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 31 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 31 G C 1.262 176.101 174.900 -0.102 0.000 1.158 31 G CA 0.354 45.303 45.100 -0.252 0.000 0.771 31 G HN 0.291 nan 8.290 nan 0.000 0.545 32 W N -0.066 121.103 121.300 -0.217 0.000 2.409 32 W HA 0.156 4.817 4.660 0.001 0.000 0.299 32 W C 2.018 178.294 176.519 -0.404 0.000 1.203 32 W CA 0.290 57.421 57.345 -0.355 0.000 1.298 32 W CB -1.083 28.046 29.460 -0.551 0.000 1.127 32 W HN 0.322 nan 8.180 nan 0.000 0.528 33 Y N 0.094 120.372 120.300 -0.036 0.000 2.478 33 Y HA 0.101 4.652 4.550 0.001 0.000 0.261 33 Y C 1.568 177.384 175.900 -0.139 0.000 1.127 33 Y CA -0.261 57.661 58.100 -0.297 0.000 1.288 33 Y CB -0.442 37.402 38.460 -1.028 0.000 1.084 33 Y HN -0.254 nan 8.280 nan 0.000 0.530 34 M N 0.804 120.483 119.600 0.132 0.000 2.250 34 M HA 0.268 4.749 4.480 0.001 0.000 0.337 34 M C -0.494 175.972 176.300 0.278 0.000 1.161 34 M CA 0.934 56.345 55.300 0.186 0.000 1.088 34 M CB 0.693 33.367 32.600 0.123 0.000 1.639 34 M HN 0.016 nan 8.290 nan 0.000 0.447 35 R N 1.713 122.329 120.500 0.193 0.000 2.808 35 R HA 0.892 5.233 4.340 0.001 0.000 0.272 35 R C -0.504 175.855 176.300 0.099 0.000 0.995 35 R CA -0.420 55.737 56.100 0.096 0.000 0.917 35 R CB 2.343 32.661 30.300 0.030 0.000 1.217 35 R HN 1.137 nan 8.270 nan 0.000 0.471 36 G N -0.198 108.624 108.800 0.036 0.000 2.462 36 G HA2 -0.163 3.798 3.960 0.001 0.000 0.685 36 G HA3 -0.163 3.798 3.960 0.001 0.000 0.685 36 G C 0.002 174.979 174.900 0.127 0.000 1.295 36 G CA -0.565 44.539 45.100 0.007 0.000 0.941 36 G HN 0.864 nan 8.290 nan 0.000 0.554 37 H N -0.014 119.129 119.070 0.122 0.000 2.457 37 H HA -0.070 4.487 4.556 0.001 0.000 0.297 37 H C 2.276 177.724 175.328 0.200 0.000 1.092 37 H CA 1.605 57.743 56.048 0.151 0.000 1.309 37 H CB 0.186 30.025 29.762 0.128 0.000 1.382 37 H HN 0.420 nan 8.280 nan 0.000 0.535 38 N N 0.134 119.026 118.700 0.321 0.000 2.383 38 N HA -0.024 4.716 4.740 0.001 0.000 0.192 38 N C 0.970 176.583 175.510 0.173 0.000 1.141 38 N CA -0.190 53.026 53.050 0.276 0.000 0.851 38 N CB 0.035 38.740 38.487 0.364 0.000 0.976 38 N HN 0.217 nan 8.380 nan 0.000 0.465 39 F N 0.956 120.898 119.950 -0.014 0.000 2.063 39 F HA -0.305 4.222 4.527 0.001 0.000 0.298 39 F C 1.321 176.995 175.800 -0.209 0.000 1.109 39 F CA 1.781 59.667 58.000 -0.191 0.000 1.212 39 F CB -0.269 38.490 39.000 -0.402 0.000 0.973 39 F HN 0.002 nan 8.300 nan 0.000 0.480 40 F N -0.708 119.300 119.950 0.097 0.000 2.113 40 F HA -0.142 4.386 4.527 0.001 0.000 0.297 40 F C 2.850 178.593 175.800 -0.095 0.000 1.103 40 F CA 1.651 59.633 58.000 -0.029 0.000 1.248 40 F CB -1.404 37.658 39.000 0.102 0.000 0.999 40 F HN 0.001 nan 8.300 nan 0.000 0.475 41 T N 0.197 114.841 114.554 0.150 0.000 2.708 41 T HA -0.114 4.236 4.350 0.001 0.000 0.266 41 T C 1.991 176.656 174.700 -0.059 0.000 1.037 41 T CA 1.128 63.256 62.100 0.047 0.000 1.146 41 T CB -0.231 68.677 68.868 0.066 0.000 0.865 41 T HN -0.013 nan 8.240 nan 0.000 0.435 42 L N 0.908 122.063 121.223 -0.114 0.000 2.217 42 L HA 0.203 4.543 4.340 0.001 0.000 0.211 42 L C 2.911 179.655 176.870 -0.210 0.000 1.107 42 L CA 1.664 56.401 54.840 -0.173 0.000 0.783 42 L CB -1.789 40.149 42.059 -0.203 0.000 0.919 42 L HN 0.464 nan 8.230 nan 0.000 0.442 43 G N -0.351 108.249 108.800 -0.333 0.000 2.421 43 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 43 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 43 G C 1.526 176.298 174.900 -0.212 0.000 1.171 43 G CA 0.400 45.250 45.100 -0.417 0.000 0.775 43 G HN 0.387 nan 8.290 nan 0.000 0.543 44 E N -0.131 119.994 120.200 -0.125 0.000 2.150 44 E HA -0.042 4.309 4.350 0.001 0.000 0.193 44 E C 2.375 178.956 176.600 -0.032 0.000 0.985 44 E CA 0.856 57.226 56.400 -0.049 0.000 0.814 44 E CB 0.011 29.706 29.700 -0.009 0.000 0.752 44 E HN 0.252 nan 8.360 nan 0.000 0.466 45 K N 0.111 120.489 120.400 -0.037 0.000 2.148 45 K HA -0.074 4.247 4.320 0.001 0.000 0.204 45 K C 1.827 178.441 176.600 0.024 0.000 1.050 45 K CA 0.936 57.235 56.287 0.020 0.000 0.942 45 K CB 0.145 32.669 32.500 0.041 0.000 0.724 45 K HN 0.011 nan 8.250 nan 0.000 0.446 46 M N 0.914 120.479 119.600 -0.059 0.000 2.132 46 M HA -0.110 4.370 4.480 0.001 0.000 0.263 46 M C 1.252 177.519 176.300 -0.056 0.000 1.065 46 M CA 1.499 56.734 55.300 -0.109 0.000 1.122 46 M CB -0.867 31.623 32.600 -0.183 0.000 1.365 46 M HN 0.086 nan 8.290 nan 0.000 0.411 47 D N 0.949 121.326 120.400 -0.038 0.000 2.104 47 D HA -0.173 4.467 4.640 0.001 0.000 0.194 47 D C 1.591 177.929 176.300 0.064 0.000 0.994 47 D CA 1.289 55.298 54.000 0.015 0.000 0.830 47 D CB -0.255 40.546 40.800 0.001 0.000 0.959 47 D HN 0.319 nan 8.370 nan 0.000 0.452 48 D N -0.045 120.381 120.400 0.044 0.000 2.117 48 D HA -0.112 4.529 4.640 0.001 0.000 0.197 48 D C 2.259 178.592 176.300 0.055 0.000 0.987 48 D CA 0.415 54.449 54.000 0.058 0.000 0.829 48 D CB -0.272 40.571 40.800 0.071 0.000 0.961 48 D HN 0.146 nan 8.370 nan 0.000 0.460 49 L N -0.070 121.177 121.223 0.041 0.000 2.093 49 L HA -0.155 4.186 4.340 0.001 0.000 0.208 49 L C 2.309 179.184 176.870 0.008 0.000 1.085 49 L CA 1.119 55.979 54.840 0.033 0.000 0.755 49 L CB -0.724 41.269 42.059 -0.109 0.000 0.904 49 L HN 0.082 nan 8.230 nan 0.000 0.435 50 Y N -0.446 119.743 120.300 -0.185 0.000 2.128 50 Y HA -0.320 4.230 4.550 0.001 0.000 0.284 50 Y C 2.741 178.546 175.900 -0.158 0.000 1.154 50 Y CA 2.038 59.987 58.100 -0.252 0.000 1.149 50 Y CB -0.095 38.193 38.460 -0.287 0.000 0.976 50 Y HN 0.116 nan 8.280 nan 0.000 0.505 51 S N -0.184 115.512 115.700 -0.006 0.000 2.356 51 S HA -0.257 4.214 4.470 0.001 0.000 0.223 51 S C 1.916 176.429 174.600 -0.144 0.000 1.032 51 S CA 1.491 59.655 58.200 -0.060 0.000 1.005 51 S CB -0.435 62.777 63.200 0.020 0.000 0.867 51 S HN 0.628 nan 8.310 nan 0.000 0.449 52 E N 0.228 120.348 120.200 -0.132 0.000 2.038 52 E HA -0.173 4.177 4.350 0.001 0.000 0.195 52 E C 1.569 177.914 176.600 -0.424 0.000 1.000 52 E CA 1.391 57.642 56.400 -0.247 0.000 0.803 52 E CB -0.228 29.324 29.700 -0.246 0.000 0.750 52 E HN 0.537 nan 8.360 nan 0.000 0.448 53 F N 0.181 119.964 119.950 -0.279 0.000 2.325 53 F HA 0.120 4.648 4.527 0.001 0.000 0.299 53 F C 2.261 177.844 175.800 -0.363 0.000 1.090 53 F CA 0.888 58.701 58.000 -0.312 0.000 1.392 53 F CB -0.409 38.403 39.000 -0.313 0.000 1.053 53 F HN 0.169 nan 8.300 nan 0.000 0.521 54 G N -0.259 108.346 108.800 -0.325 0.000 2.402 54 G HA2 -0.252 3.708 3.960 0.001 0.000 0.216 54 G HA3 -0.252 3.708 3.960 0.001 0.000 0.216 54 G C 1.648 176.406 174.900 -0.237 0.000 1.162 54 G CA 0.844 45.722 45.100 -0.371 0.000 0.777 54 G HN 0.370 nan 8.290 nan 0.000 0.539 55 E N 0.499 120.571 120.200 -0.213 0.000 2.077 55 E HA -0.227 4.124 4.350 0.001 0.000 0.193 55 E C 2.307 178.798 176.600 -0.180 0.000 0.989 55 E CA 1.528 57.839 56.400 -0.148 0.000 0.800 55 E CB -0.393 29.241 29.700 -0.109 0.000 0.746 55 E HN 0.596 nan 8.360 nan 0.000 0.452 56 Q N -0.208 119.377 119.800 -0.359 0.000 2.061 56 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 56 Q C 2.403 178.202 176.000 -0.334 0.000 0.984 56 Q CA 1.965 57.360 55.803 -0.679 0.000 0.846 56 Q CB -0.164 28.016 28.738 -0.931 0.000 0.902 56 Q HN 0.312 nan 8.270 nan 0.000 0.421 57 M N 0.676 120.152 119.600 -0.207 0.000 2.065 57 M HA -0.222 4.258 4.480 0.001 0.000 0.259 57 M C 1.450 177.704 176.300 -0.077 0.000 1.069 57 M CA 2.288 57.511 55.300 -0.128 0.000 1.110 57 M CB -0.661 31.841 32.600 -0.164 0.000 1.328 57 M HN 0.220 nan 8.290 nan 0.000 0.405 58 D N -0.101 120.254 120.400 -0.075 0.000 2.104 58 D HA -0.195 4.445 4.640 0.001 0.000 0.194 58 D C 1.775 178.085 176.300 0.017 0.000 0.994 58 D CA 1.852 55.836 54.000 -0.027 0.000 0.830 58 D CB -0.010 40.771 40.800 -0.031 0.000 0.959 58 D HN 0.527 nan 8.370 nan 0.000 0.452 59 E N -0.758 119.471 120.200 0.048 0.000 2.077 59 E HA -0.132 4.218 4.350 0.001 0.000 0.193 59 E C 2.267 178.956 176.600 0.148 0.000 0.989 59 E CA 0.869 57.350 56.400 0.135 0.000 0.800 59 E CB 0.097 29.976 29.700 0.298 0.000 0.746 59 E HN 0.137 nan 8.360 nan 0.000 0.452 60 V N 1.052 121.053 119.914 0.146 0.000 2.295 60 V HA -0.298 3.823 4.120 0.001 0.000 0.246 60 V C 2.264 178.389 176.094 0.053 0.000 1.049 60 V CA 1.888 64.259 62.300 0.119 0.000 1.024 60 V CB -0.737 31.134 31.823 0.078 0.000 0.648 60 V HN 0.360 nan 8.190 nan 0.000 0.447 61 A N -0.513 122.324 122.820 0.030 0.000 1.902 61 A HA -0.248 4.073 4.320 0.001 0.000 0.217 61 A C 2.186 179.783 177.584 0.021 0.000 1.181 61 A CA 1.922 53.971 52.037 0.019 0.000 0.623 61 A CB -0.482 18.533 19.000 0.024 0.000 0.818 61 A HN 0.623 nan 8.150 nan 0.000 0.443 62 E N -1.143 119.075 120.200 0.030 0.000 2.106 62 E HA -0.192 4.159 4.350 0.001 0.000 0.192 62 E C 2.286 178.901 176.600 0.025 0.000 0.984 62 E CA 1.101 57.517 56.400 0.027 0.000 0.806 62 E CB -0.083 29.636 29.700 0.032 0.000 0.750 62 E HN 0.449 nan 8.360 nan 0.000 0.458 63 R N 1.079 121.601 120.500 0.036 0.000 2.073 63 R HA -0.105 4.236 4.340 0.001 0.000 0.229 63 R C 2.145 178.455 176.300 0.017 0.000 1.120 63 R CA 0.758 56.875 56.100 0.028 0.000 0.967 63 R CB -0.635 29.689 30.300 0.039 0.000 0.862 63 R HN 0.148 nan 8.270 nan 0.000 0.436 64 L N -0.057 121.174 121.223 0.014 0.000 2.017 64 L HA -0.109 4.232 4.340 0.001 0.000 0.208 64 L C 1.702 178.566 176.870 -0.011 0.000 1.073 64 L CA 1.675 56.512 54.840 -0.004 0.000 0.745 64 L CB -0.858 41.185 42.059 -0.026 0.000 0.894 64 L HN 0.218 nan 8.230 nan 0.000 0.432 65 L N 0.248 121.468 121.223 -0.006 0.000 1.990 65 L HA -0.215 4.125 4.340 0.001 0.000 0.213 65 L C 2.729 179.598 176.870 -0.002 0.000 1.072 65 L CA 2.248 57.086 54.840 -0.004 0.000 0.755 65 L CB -1.924 40.137 42.059 0.004 0.000 0.889 65 L HN 0.433 nan 8.230 nan 0.000 0.432 66 A N -0.390 122.432 122.820 0.002 0.000 2.076 66 A HA -0.154 4.166 4.320 0.001 0.000 0.220 66 A C 1.909 179.492 177.584 -0.002 0.000 1.160 66 A CA 1.653 53.691 52.037 0.001 0.000 0.653 66 A CB -0.845 18.157 19.000 0.003 0.000 0.801 66 A HN 0.622 nan 8.150 nan 0.000 0.455 67 I N -5.240 115.328 120.570 -0.002 0.000 3.861 67 I HA 0.534 4.705 4.170 0.001 0.000 0.329 67 I C 1.036 177.149 176.117 -0.006 0.000 1.321 67 I CA 0.477 61.775 61.300 -0.003 0.000 1.126 67 I CB -0.097 37.902 38.000 -0.001 0.000 1.018 67 I HN 0.275 nan 8.210 nan 0.000 0.407 68 G N 0.898 109.694 108.800 -0.007 0.000 2.141 68 G HA2 -0.200 3.761 3.960 0.001 0.000 0.242 68 G HA3 -0.200 3.761 3.960 0.001 0.000 0.242 68 G C 0.517 175.407 174.900 -0.016 0.000 0.982 68 G CA -0.217 44.877 45.100 -0.009 0.000 0.662 68 G HN 0.854 nan 8.290 nan 0.000 0.527 69 G N -0.623 108.163 108.800 -0.023 0.000 2.562 69 G HA2 0.567 4.527 3.960 0.001 0.000 0.275 69 G HA3 0.567 4.527 3.960 0.001 0.000 0.275 69 G C -0.023 174.845 174.900 -0.053 0.000 1.196 69 G CA 0.489 45.562 45.100 -0.045 0.000 0.908 69 G HN 0.892 nan 8.290 nan 0.000 0.524 70 S N 2.170 117.817 115.700 -0.089 0.000 2.653 70 S HA 0.411 4.881 4.470 0.001 0.000 0.272 70 S C -2.493 172.010 174.600 -0.161 0.000 1.221 70 S CA -0.704 57.446 58.200 -0.084 0.000 1.149 70 S CB 1.891 65.057 63.200 -0.056 0.000 1.029 70 S HN 0.568 nan 8.310 nan 0.000 0.481 71 P HA 0.136 nan 4.420 nan 0.000 0.268 71 P C -0.535 176.754 177.300 -0.019 0.000 1.205 71 P CA -0.255 62.778 63.100 -0.112 0.000 0.771 71 P CB 0.276 31.980 31.700 0.008 0.000 0.858 72 F N 1.421 121.443 119.950 0.120 0.000 2.578 72 F HA 0.029 4.556 4.527 0.001 0.000 0.376 72 F C 1.571 177.453 175.800 0.136 0.000 1.085 72 F CA 0.363 58.413 58.000 0.083 0.000 1.260 72 F CB 0.171 39.266 39.000 0.159 0.000 1.095 72 F HN 0.344 nan 8.300 nan 0.000 0.573 73 S N -0.137 115.599 115.700 0.061 0.000 3.025 73 S HA 0.248 4.718 4.470 0.001 0.000 0.251 73 S C -0.414 174.062 174.600 -0.205 0.000 0.954 73 S CA -0.267 57.953 58.200 0.033 0.000 1.092 73 S CB -0.003 63.254 63.200 0.096 0.000 1.079 73 S HN 0.706 nan 8.310 nan 0.000 0.543 74 T N -1.438 112.714 114.554 -0.671 0.000 2.894 74 T HA 0.640 4.991 4.350 0.001 0.000 0.309 74 T C 0.555 174.685 174.700 -0.950 0.000 1.208 74 T CA -0.835 60.934 62.100 -0.551 0.000 1.016 74 T CB 0.990 69.682 68.868 -0.293 0.000 1.192 74 T HN -0.066 nan 8.240 nan 0.000 0.491 75 L N 1.402 122.378 121.223 -0.412 0.000 2.079 75 L HA 0.073 4.414 4.340 0.001 0.000 0.210 75 L C 2.791 179.559 176.870 -0.171 0.000 1.081 75 L CA 1.783 56.534 54.840 -0.148 0.000 0.752 75 L CB -0.636 41.444 42.059 0.035 0.000 0.896 75 L HN 0.863 nan 8.230 nan 0.000 0.433 76 K N -0.048 120.235 120.400 -0.196 0.000 2.032 76 K HA -0.220 4.101 4.320 0.001 0.000 0.209 76 K C 2.019 178.482 176.600 -0.229 0.000 1.048 76 K CA 1.679 57.871 56.287 -0.158 0.000 0.927 76 K CB -0.041 32.385 32.500 -0.124 0.000 0.712 76 K HN 0.362 nan 8.250 nan 0.000 0.441 77 E N -0.368 119.615 120.200 -0.363 0.000 2.077 77 E HA -0.157 4.193 4.350 0.001 0.000 0.193 77 E C 1.887 178.225 176.600 -0.437 0.000 0.989 77 E CA 1.456 57.573 56.400 -0.472 0.000 0.800 77 E CB -0.157 29.265 29.700 -0.464 0.000 0.746 77 E HN 0.360 nan 8.360 nan 0.000 0.452 78 F N 0.804 120.640 119.950 -0.190 0.000 2.102 78 F HA -0.216 4.312 4.527 0.001 0.000 0.298 78 F C 2.326 178.024 175.800 -0.170 0.000 1.105 78 F CA 0.425 58.332 58.000 -0.154 0.000 1.239 78 F CB -0.264 38.700 39.000 -0.061 0.000 0.991 78 F HN -0.013 nan 8.300 nan 0.000 0.474 79 L N 0.095 121.341 121.223 0.037 0.000 2.046 79 L HA -0.217 4.123 4.340 0.001 0.000 0.208 79 L C 2.286 179.114 176.870 -0.069 0.000 1.077 79 L CA 1.494 56.327 54.840 -0.013 0.000 0.747 79 L CB -0.607 41.446 42.059 -0.012 0.000 0.896 79 L HN 0.204 nan 8.230 nan 0.000 0.432 80 E N -0.184 119.939 120.200 -0.129 0.000 2.204 80 E HA -0.173 4.177 4.350 0.001 0.000 0.194 80 E C 1.352 177.858 176.600 -0.156 0.000 0.989 80 E CA 1.171 57.485 56.400 -0.142 0.000 0.824 80 E CB -0.007 29.586 29.700 -0.179 0.000 0.756 80 E HN 0.572 nan 8.360 nan 0.000 0.477 81 N N -0.366 118.199 118.700 -0.224 0.000 2.294 81 N HA 0.121 4.862 4.740 0.001 0.000 0.186 81 N C -0.246 175.149 175.510 -0.193 0.000 1.107 81 N CA 0.013 52.945 53.050 -0.197 0.000 0.884 81 N CB 0.795 39.029 38.487 -0.422 0.000 1.030 81 N HN -0.025 nan 8.380 nan 0.000 0.482 82 A N 0.490 123.197 122.820 -0.187 0.000 2.425 82 A HA 0.300 4.621 4.320 0.001 0.000 0.249 82 A C 1.164 178.675 177.584 -0.121 0.000 1.084 82 A CA -0.159 51.728 52.037 -0.250 0.000 0.781 82 A CB 0.266 19.181 19.000 -0.142 0.000 1.019 82 A HN 0.308 nan 8.150 nan 0.000 0.490 83 S N 1.247 116.894 115.700 -0.088 0.000 2.486 83 S HA 0.076 4.546 4.470 0.001 0.000 0.220 83 S C 0.453 175.050 174.600 -0.005 0.000 1.011 83 S CA 0.328 58.568 58.200 0.067 0.000 0.921 83 S CB -0.374 62.970 63.200 0.241 0.000 0.785 83 S HN 0.466 nan 8.310 nan 0.000 0.517 84 V N 3.119 122.995 119.914 -0.063 0.000 2.529 84 V HA 0.192 4.313 4.120 0.001 0.000 0.292 84 V C 0.270 176.329 176.094 -0.058 0.000 1.028 84 V CA 0.080 62.325 62.300 -0.092 0.000 1.074 84 V CB 0.378 32.118 31.823 -0.139 0.000 0.958 84 V HN 0.463 nan 8.190 nan 0.000 0.481 85 E N 3.992 124.163 120.200 -0.049 0.000 2.283 85 E HA 0.532 4.882 4.350 0.001 0.000 0.271 85 E C -0.387 176.201 176.600 -0.020 0.000 1.031 85 E CA -0.557 55.826 56.400 -0.029 0.000 0.868 85 E CB 1.413 31.098 29.700 -0.025 0.000 1.094 85 E HN 0.878 nan 8.360 nan 0.000 0.401 86 E N 0.256 120.451 120.200 -0.007 0.000 2.343 86 E HA 0.771 5.122 4.350 0.001 0.000 0.270 86 E C -1.581 175.023 176.600 0.007 0.000 0.895 86 E CA -1.310 55.094 56.400 0.007 0.000 0.767 86 E CB 1.908 31.621 29.700 0.020 0.000 1.248 86 E HN 0.384 nan 8.360 nan 0.000 0.440 87 A N 2.528 125.355 122.820 0.012 0.000 2.422 87 A HA 0.606 4.927 4.320 0.001 0.000 0.302 87 A C -2.586 175.007 177.584 0.016 0.000 1.041 87 A CA -1.551 50.486 52.037 0.001 0.000 0.708 87 A CB 0.983 19.969 19.000 -0.024 0.000 1.257 87 A HN 0.603 nan 8.150 nan 0.000 0.414 88 P HA 0.023 nan 4.420 nan 0.000 0.269 88 P C -1.018 176.272 177.300 -0.016 0.000 1.209 88 P CA 0.267 63.386 63.100 0.031 0.000 0.776 88 P CB 0.305 32.018 31.700 0.022 0.000 0.876 89 Y N 2.450 122.640 120.300 -0.185 0.000 2.613 89 Y HA 0.088 4.639 4.550 0.001 0.000 0.354 89 Y C 1.573 177.296 175.900 -0.296 0.000 1.063 89 Y CA 0.541 58.413 58.100 -0.380 0.000 1.384 89 Y CB 0.231 38.120 38.460 -0.952 0.000 1.199 89 Y HN 0.475 nan 8.280 nan 0.000 0.517 90 T N 0.914 115.252 114.554 -0.360 0.000 3.234 90 T HA 0.251 4.601 4.350 0.001 0.000 0.235 90 T C 0.323 174.835 174.700 -0.313 0.000 0.971 90 T CA -0.138 61.827 62.100 -0.225 0.000 1.292 90 T CB -0.063 68.723 68.868 -0.137 0.000 0.994 90 T HN 0.276 nan 8.240 nan 0.000 0.412 91 K N 3.354 123.531 120.400 -0.372 0.000 2.270 91 K HA 0.389 4.710 4.320 0.001 0.000 0.276 91 K C -2.579 173.705 176.600 -0.527 0.000 1.023 91 K CA -2.125 53.965 56.287 -0.327 0.000 0.955 91 K CB 0.589 32.959 32.500 -0.217 0.000 0.975 91 K HN 0.322 nan 8.250 nan 0.000 0.471 92 P HA 0.015 nan 4.420 nan 0.000 0.268 92 P C -1.090 176.133 177.300 -0.129 0.000 1.204 92 P CA 0.137 63.159 63.100 -0.129 0.000 0.768 92 P CB 0.681 32.404 31.700 0.038 0.000 0.842 93 K N 1.786 122.196 120.400 0.016 0.000 2.259 93 K HA 0.404 4.725 4.320 0.001 0.000 0.249 93 K C 0.234 176.920 176.600 0.142 0.000 0.942 93 K CA -0.530 55.790 56.287 0.055 0.000 0.816 93 K CB 1.784 34.339 32.500 0.091 0.000 1.155 93 K HN 0.374 nan 8.250 nan 0.000 0.428 94 T N 1.170 115.776 114.554 0.087 0.000 2.828 94 T HA 0.052 4.402 4.350 0.001 0.000 0.290 94 T C 1.497 176.268 174.700 0.118 0.000 1.019 94 T CA -0.567 61.587 62.100 0.089 0.000 1.031 94 T CB 0.542 69.443 68.868 0.055 0.000 1.001 94 T HN 0.515 nan 8.240 nan 0.000 0.531 95 M N 0.981 120.658 119.600 0.128 0.000 2.108 95 M HA -0.116 4.364 4.480 0.001 0.000 0.261 95 M C 1.298 177.710 176.300 0.188 0.000 1.066 95 M CA 1.795 57.198 55.300 0.172 0.000 1.107 95 M CB -0.922 31.811 32.600 0.221 0.000 1.356 95 M HN 0.621 nan 8.290 nan 0.000 0.406 96 D N -0.681 119.805 120.400 0.143 0.000 2.117 96 D HA -0.169 4.472 4.640 0.001 0.000 0.197 96 D C 2.035 178.391 176.300 0.093 0.000 0.987 96 D CA 1.319 55.390 54.000 0.118 0.000 0.829 96 D CB -0.245 40.583 40.800 0.047 0.000 0.961 96 D HN 0.546 nan 8.370 nan 0.000 0.460 97 Q N -0.165 119.678 119.800 0.073 0.000 2.084 97 Q HA -0.069 4.272 4.340 0.001 0.000 0.202 97 Q C 2.332 178.366 176.000 0.056 0.000 0.978 97 Q CA 0.734 56.568 55.803 0.051 0.000 0.844 97 Q CB -0.084 28.676 28.738 0.036 0.000 0.898 97 Q HN 0.339 nan 8.270 nan 0.000 0.426 98 L N -0.216 121.057 121.223 0.083 0.000 2.056 98 L HA -0.168 4.173 4.340 0.001 0.000 0.207 98 L C 2.389 179.275 176.870 0.026 0.000 1.078 98 L CA 0.652 55.534 54.840 0.069 0.000 0.749 98 L CB -0.313 41.803 42.059 0.095 0.000 0.901 98 L HN 0.342 nan 8.230 nan 0.000 0.433 99 M N -0.863 118.778 119.600 0.067 0.000 2.254 99 M HA -0.114 4.367 4.480 0.001 0.000 0.265 99 M C 2.177 178.500 176.300 0.038 0.000 1.066 99 M CA 1.358 56.693 55.300 0.058 0.000 1.123 99 M CB -0.900 31.852 32.600 0.254 0.000 1.388 99 M HN 0.185 nan 8.290 nan 0.000 0.425 100 E N 0.308 120.541 120.200 0.054 0.000 2.106 100 E HA -0.191 4.160 4.350 0.001 0.000 0.192 100 E C 1.600 178.196 176.600 -0.005 0.000 0.984 100 E CA 1.219 57.639 56.400 0.034 0.000 0.806 100 E CB -0.363 29.357 29.700 0.033 0.000 0.750 100 E HN 0.483 nan 8.360 nan 0.000 0.458 101 D N 0.937 121.329 120.400 -0.013 0.000 2.117 101 D HA -0.131 4.510 4.640 0.001 0.000 0.197 101 D C 2.070 178.330 176.300 -0.067 0.000 0.987 101 D CA 0.553 54.533 54.000 -0.032 0.000 0.829 101 D CB -0.161 40.631 40.800 -0.014 0.000 0.961 101 D HN 0.059 nan 8.370 nan 0.000 0.460 102 L N -0.024 121.145 121.223 -0.089 0.000 1.989 102 L HA -0.165 4.176 4.340 0.001 0.000 0.211 102 L C 2.356 179.120 176.870 -0.177 0.000 1.071 102 L CA 1.223 55.974 54.840 -0.149 0.000 0.749 102 L CB -0.462 41.407 42.059 -0.317 0.000 0.890 102 L HN 0.033 nan 8.230 nan 0.000 0.431 103 V N 0.193 120.031 119.914 -0.127 0.000 2.343 103 V HA -0.230 3.891 4.120 0.001 0.000 0.247 103 V C 2.701 178.751 176.094 -0.074 0.000 1.051 103 V CA 1.806 64.073 62.300 -0.055 0.000 1.036 103 V CB -1.276 30.575 31.823 0.047 0.000 0.654 103 V HN 0.667 nan 8.190 nan 0.000 0.451 104 G N -0.399 108.356 108.800 -0.075 0.000 2.446 104 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 104 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 104 G C 1.693 176.504 174.900 -0.150 0.000 1.168 104 G CA 1.656 46.707 45.100 -0.081 0.000 0.771 104 G HN 0.480 nan 8.290 nan 0.000 0.551 105 T N 1.356 115.774 114.554 -0.226 0.000 2.746 105 T HA -0.026 4.325 4.350 0.001 0.000 0.267 105 T C 2.452 176.813 174.700 -0.565 0.000 1.039 105 T CA 0.971 62.826 62.100 -0.408 0.000 1.142 105 T CB -0.221 68.353 68.868 -0.489 0.000 0.866 105 T HN 0.153 nan 8.240 nan 0.000 0.444 106 L N 0.679 121.611 121.223 -0.484 0.000 2.042 106 L HA -0.127 4.214 4.340 0.001 0.000 0.210 106 L C 2.725 179.466 176.870 -0.215 0.000 1.076 106 L CA 1.475 56.088 54.840 -0.377 0.000 0.749 106 L CB -0.562 41.413 42.059 -0.140 0.000 0.893 106 L HN 0.324 nan 8.230 nan 0.000 0.432 107 E N 0.020 120.139 120.200 -0.135 0.000 2.077 107 E HA -0.254 4.096 4.350 0.001 0.000 0.193 107 E C 2.213 178.764 176.600 -0.082 0.000 0.989 107 E CA 1.120 57.480 56.400 -0.066 0.000 0.800 107 E CB -0.167 29.517 29.700 -0.027 0.000 0.746 107 E HN 0.398 nan 8.360 nan 0.000 0.452 108 L N 0.928 122.073 121.223 -0.129 0.000 2.017 108 L HA -0.200 4.140 4.340 0.001 0.000 0.208 108 L C 2.172 178.977 176.870 -0.108 0.000 1.073 108 L CA 1.268 56.046 54.840 -0.102 0.000 0.745 108 L CB -0.099 41.885 42.059 -0.124 0.000 0.894 108 L HN 0.143 nan 8.230 nan 0.000 0.432 109 L N -0.473 120.598 121.223 -0.254 0.000 2.046 109 L HA -0.236 4.104 4.340 0.001 0.000 0.208 109 L C 2.861 179.549 176.870 -0.304 0.000 1.077 109 L CA 1.587 56.211 54.840 -0.360 0.000 0.747 109 L CB -0.713 40.968 42.059 -0.630 0.000 0.896 109 L HN 0.376 nan 8.230 nan 0.000 0.432 110 R N 0.491 120.884 120.500 -0.178 0.000 2.080 110 R HA -0.208 4.133 4.340 0.001 0.000 0.236 110 R C 1.861 178.217 176.300 0.092 0.000 1.137 110 R CA 2.293 58.380 56.100 -0.021 0.000 0.943 110 R CB -0.241 30.069 30.300 0.016 0.000 0.846 110 R HN 0.338 nan 8.270 nan 0.000 0.431 111 D N 0.220 120.662 120.400 0.069 0.000 2.144 111 D HA -0.135 4.506 4.640 0.001 0.000 0.200 111 D C 1.816 178.214 176.300 0.164 0.000 0.978 111 D CA 1.191 55.248 54.000 0.096 0.000 0.833 111 D CB -0.176 40.660 40.800 0.060 0.000 0.961 111 D HN 0.467 nan 8.370 nan 0.000 0.470 112 E N -0.370 119.968 120.200 0.230 0.000 2.072 112 E HA -0.151 4.200 4.350 0.001 0.000 0.191 112 E C 2.002 178.979 176.600 0.629 0.000 0.985 112 E CA 0.541 57.180 56.400 0.399 0.000 0.801 112 E CB -0.089 29.849 29.700 0.396 0.000 0.750 112 E HN 0.305 nan 8.360 nan 0.000 0.452 113 Y N 1.371 121.881 120.300 0.348 0.000 2.181 113 Y HA -0.210 4.341 4.550 0.001 0.000 0.288 113 Y C 2.380 178.340 175.900 0.100 0.000 1.146 113 Y CA 1.096 59.399 58.100 0.339 0.000 1.164 113 Y CB -0.478 38.159 38.460 0.295 0.000 0.982 113 Y HN -0.082 nan 8.280 nan 0.000 0.515 114 K N 0.801 121.344 120.400 0.239 0.000 2.032 114 K HA -0.215 4.106 4.320 0.001 0.000 0.209 114 K C 1.926 178.528 176.600 0.002 0.000 1.048 114 K CA 1.812 58.158 56.287 0.098 0.000 0.927 114 K CB -0.460 32.094 32.500 0.091 0.000 0.712 114 K HN 0.406 nan 8.250 nan 0.000 0.441 115 Q N -1.134 118.670 119.800 0.008 0.000 2.084 115 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 115 Q C 2.093 177.895 176.000 -0.330 0.000 0.978 115 Q CA 1.568 57.322 55.803 -0.083 0.000 0.844 115 Q CB -0.357 28.388 28.738 0.012 0.000 0.898 115 Q HN 0.545 nan 8.270 nan 0.000 0.426 116 G N 0.584 108.969 108.800 -0.692 0.000 2.408 116 G HA2 -0.205 3.755 3.960 0.001 0.000 0.217 116 G HA3 -0.205 3.755 3.960 0.001 0.000 0.217 116 G C 1.378 175.900 174.900 -0.630 0.000 1.150 116 G CA 0.485 44.712 45.100 -1.455 0.000 0.776 116 G HN 0.218 nan 8.290 nan 0.000 0.542 117 I N 0.467 120.845 120.570 -0.318 0.000 2.179 117 I HA -0.145 4.026 4.170 0.001 0.000 0.242 117 I C 2.780 178.809 176.117 -0.147 0.000 1.088 117 I CA 1.270 62.471 61.300 -0.165 0.000 1.357 117 I CB -0.179 37.785 38.000 -0.061 0.000 1.051 117 I HN 0.235 nan 8.210 nan 0.000 0.409 118 E N 0.378 120.494 120.200 -0.139 0.000 2.051 118 E HA -0.260 4.091 4.350 0.001 0.000 0.192 118 E C 2.127 178.656 176.600 -0.117 0.000 0.991 118 E CA 1.185 57.523 56.400 -0.103 0.000 0.799 118 E CB -0.185 29.467 29.700 -0.080 0.000 0.748 118 E HN 0.275 nan 8.360 nan 0.000 0.449 119 L N 0.696 121.816 121.223 -0.172 0.000 2.017 119 L HA -0.173 4.167 4.340 0.001 0.000 0.208 119 L C 2.450 179.241 176.870 -0.131 0.000 1.073 119 L CA 1.875 56.622 54.840 -0.156 0.000 0.745 119 L CB -0.630 41.291 42.059 -0.231 0.000 0.894 119 L HN 0.062 nan 8.230 nan 0.000 0.432 120 T N -1.436 113.018 114.554 -0.166 0.000 2.904 120 T HA -0.144 4.207 4.350 0.001 0.000 0.267 120 T C 1.545 176.195 174.700 -0.085 0.000 1.059 120 T CA 1.219 63.246 62.100 -0.121 0.000 1.137 120 T CB -0.220 68.557 68.868 -0.152 0.000 0.879 120 T HN 0.390 nan 8.240 nan 0.000 0.467 121 D N 0.922 121.271 120.400 -0.085 0.000 2.084 121 D HA -0.037 4.604 4.640 0.001 0.000 0.194 121 D C 2.270 178.540 176.300 -0.050 0.000 0.990 121 D CA 1.101 55.064 54.000 -0.061 0.000 0.826 121 D CB -0.064 40.702 40.800 -0.057 0.000 0.971 121 D HN 0.371 nan 8.370 nan 0.000 0.453 122 K N 0.503 120.871 120.400 -0.053 0.000 2.044 122 K HA -0.160 4.160 4.320 0.001 0.000 0.210 122 K C 1.996 178.575 176.600 -0.035 0.000 1.049 122 K CA 1.123 57.386 56.287 -0.041 0.000 0.927 122 K CB -0.090 32.385 32.500 -0.042 0.000 0.713 122 K HN 0.244 nan 8.250 nan 0.000 0.443 123 E N -0.626 119.550 120.200 -0.040 0.000 2.427 123 E HA -0.043 4.308 4.350 0.001 0.000 0.196 123 E C 0.733 177.316 176.600 -0.028 0.000 1.028 123 E CA 0.376 56.758 56.400 -0.031 0.000 0.864 123 E CB 0.178 29.859 29.700 -0.031 0.000 0.813 123 E HN 0.534 nan 8.360 nan 0.000 0.514 124 G N 2.856 111.636 108.800 -0.033 0.000 2.176 124 G HA2 -0.264 3.697 3.960 0.001 0.000 0.252 124 G HA3 -0.264 3.697 3.960 0.001 0.000 0.252 124 G C -0.106 174.776 174.900 -0.030 0.000 1.024 124 G CA 0.493 45.575 45.100 -0.029 0.000 0.755 124 G HN 0.271 nan 8.290 nan 0.000 0.507 125 D N 0.466 120.845 120.400 -0.035 0.000 2.522 125 D HA 0.312 4.952 4.640 0.001 0.000 0.218 125 D C 1.398 177.672 176.300 -0.042 0.000 1.149 125 D CA -0.437 53.543 54.000 -0.033 0.000 0.981 125 D CB -0.082 40.701 40.800 -0.029 0.000 1.041 125 D HN 0.285 nan 8.370 nan 0.000 0.518 126 D N 1.686 122.063 120.400 -0.038 0.000 2.123 126 D HA -0.143 4.498 4.640 0.001 0.000 0.196 126 D C 1.856 178.126 176.300 -0.050 0.000 0.992 126 D CA 0.967 54.941 54.000 -0.043 0.000 0.833 126 D CB 0.624 41.403 40.800 -0.035 0.000 0.954 126 D HN 0.288 nan 8.370 nan 0.000 0.455 127 V N 1.260 121.147 119.914 -0.045 0.000 2.270 127 V HA -0.202 3.919 4.120 0.001 0.000 0.245 127 V C 2.586 178.639 176.094 -0.069 0.000 1.043 127 V CA 1.832 64.100 62.300 -0.053 0.000 1.014 127 V CB -0.770 31.029 31.823 -0.040 0.000 0.645 127 V HN 0.196 nan 8.190 nan 0.000 0.447 128 T N 0.079 114.600 114.554 -0.055 0.000 2.833 128 T HA -0.205 4.145 4.350 0.001 0.000 0.269 128 T C 1.867 176.515 174.700 -0.086 0.000 1.054 128 T CA 1.536 63.602 62.100 -0.057 0.000 1.135 128 T CB -0.514 68.341 68.868 -0.022 0.000 0.869 128 T HN 0.545 nan 8.240 nan 0.000 0.466 129 N N 1.255 119.904 118.700 -0.084 0.000 2.007 129 N HA -0.205 4.536 4.740 0.001 0.000 0.197 129 N C 1.355 176.805 175.510 -0.100 0.000 1.050 129 N CA 1.965 54.961 53.050 -0.090 0.000 0.856 129 N CB -0.214 38.230 38.487 -0.073 0.000 1.050 129 N HN 0.194 nan 8.380 nan 0.000 0.423 130 D N 0.684 121.023 120.400 -0.101 0.000 2.149 130 D HA -0.154 4.486 4.640 0.001 0.000 0.198 130 D C 1.956 178.136 176.300 -0.200 0.000 0.990 130 D CA 0.646 54.575 54.000 -0.118 0.000 0.839 130 D CB -0.305 40.437 40.800 -0.096 0.000 0.948 130 D HN 0.403 nan 8.370 nan 0.000 0.460 131 M N -0.213 119.235 119.600 -0.255 0.000 2.065 131 M HA -0.200 4.281 4.480 0.001 0.000 0.259 131 M C 1.503 177.398 176.300 -0.675 0.000 1.069 131 M CA 1.219 56.220 55.300 -0.498 0.000 1.110 131 M CB 0.016 32.405 32.600 -0.353 0.000 1.328 131 M HN -0.000 nan 8.290 nan 0.000 0.405 132 L N 0.623 121.670 121.223 -0.294 0.000 2.046 132 L HA -0.165 4.176 4.340 0.001 0.000 0.208 132 L C 2.247 179.140 176.870 0.038 0.000 1.077 132 L CA 1.763 56.545 54.840 -0.097 0.000 0.747 132 L CB -1.153 40.854 42.059 -0.086 0.000 0.896 132 L HN 0.396 nan 8.230 nan 0.000 0.432 133 I N -0.851 119.698 120.570 -0.035 0.000 2.252 133 I HA -0.270 3.900 4.170 0.001 0.000 0.245 133 I C 2.579 178.712 176.117 0.026 0.000 1.102 133 I CA 1.113 62.424 61.300 0.018 0.000 1.385 133 I CB -0.534 37.456 38.000 -0.017 0.000 1.064 133 I HN 0.187 nan 8.210 nan 0.000 0.414 134 A N 0.872 123.637 122.820 -0.091 0.000 1.908 134 A HA -0.194 4.127 4.320 0.001 0.000 0.218 134 A C 2.225 179.885 177.584 0.126 0.000 1.181 134 A CA 1.547 53.544 52.037 -0.067 0.000 0.627 134 A CB -1.060 17.811 19.000 -0.214 0.000 0.818 134 A HN 0.414 nan 8.150 nan 0.000 0.445 135 F N -0.462 119.574 119.950 0.144 0.000 2.163 135 F HA -0.094 4.433 4.527 0.001 0.000 0.297 135 F C 2.413 178.373 175.800 0.266 0.000 1.094 135 F CA 1.222 59.355 58.000 0.221 0.000 1.290 135 F CB -0.064 39.168 39.000 0.387 0.000 1.017 135 F HN 0.158 nan 8.300 nan 0.000 0.483 136 K N 1.120 121.808 120.400 0.480 0.000 2.097 136 K HA -0.172 4.149 4.320 0.001 0.000 0.206 136 K C 2.230 178.969 176.600 0.233 0.000 1.049 136 K CA 1.063 57.551 56.287 0.335 0.000 0.933 136 K CB -0.250 32.422 32.500 0.287 0.000 0.717 136 K HN 0.191 nan 8.250 nan 0.000 0.442 137 A N 0.491 123.426 122.820 0.192 0.000 1.892 137 A HA -0.217 4.104 4.320 0.001 0.000 0.218 137 A C 2.201 179.877 177.584 0.154 0.000 1.188 137 A CA 2.333 54.453 52.037 0.138 0.000 0.631 137 A CB -0.947 18.110 19.000 0.095 0.000 0.822 137 A HN 0.426 nan 8.150 nan 0.000 0.447 138 S N -0.703 115.112 115.700 0.192 0.000 2.355 138 S HA -0.090 4.380 4.470 0.001 0.000 0.222 138 S C 1.915 176.705 174.600 0.317 0.000 1.031 138 S CA 1.273 59.588 58.200 0.192 0.000 0.993 138 S CB -0.514 62.802 63.200 0.193 0.000 0.859 138 S HN 0.461 nan 8.310 nan 0.000 0.453 139 I N 1.848 122.642 120.570 0.374 0.000 2.151 139 I HA -0.223 3.947 4.170 0.001 0.000 0.243 139 I C 2.147 178.454 176.117 0.318 0.000 1.080 139 I CA 1.604 63.148 61.300 0.407 0.000 1.339 139 I CB -0.445 37.704 38.000 0.248 0.000 1.039 139 I HN 0.274 nan 8.210 nan 0.000 0.409 140 D N 0.669 121.211 120.400 0.236 0.000 2.123 140 D HA -0.226 4.415 4.640 0.001 0.000 0.196 140 D C 2.075 178.531 176.300 0.260 0.000 0.992 140 D CA 1.249 55.375 54.000 0.210 0.000 0.833 140 D CB -0.252 40.641 40.800 0.155 0.000 0.954 140 D HN 0.300 nan 8.370 nan 0.000 0.455 141 K N -0.131 120.407 120.400 0.231 0.000 2.026 141 K HA -0.173 4.148 4.320 0.001 0.000 0.208 141 K C 2.134 178.847 176.600 0.190 0.000 1.048 141 K CA 1.130 57.577 56.287 0.267 0.000 0.929 141 K CB 0.022 32.586 32.500 0.106 0.000 0.713 141 K HN 0.218 nan 8.250 nan 0.000 0.439 142 H N 0.452 119.676 119.070 0.258 0.000 2.353 142 H HA -0.108 4.449 4.556 0.001 0.000 0.300 142 H C 2.250 177.787 175.328 0.349 0.000 1.090 142 H CA 1.690 57.911 56.048 0.289 0.000 1.327 142 H CB -0.188 29.871 29.762 0.497 0.000 1.383 142 H HN 0.243 nan 8.280 nan 0.000 0.508 143 I N -0.147 120.674 120.570 0.419 0.000 2.179 143 I HA -0.299 3.872 4.170 0.001 0.000 0.242 143 I C 2.721 179.014 176.117 0.294 0.000 1.088 143 I CA 1.452 62.946 61.300 0.323 0.000 1.357 143 I CB -0.384 37.755 38.000 0.232 0.000 1.051 143 I HN 0.292 nan 8.210 nan 0.000 0.409 144 W N 1.925 123.302 121.300 0.128 0.000 2.317 144 W HA -0.264 4.396 4.660 0.001 0.000 0.318 144 W C 2.347 178.903 176.519 0.061 0.000 1.227 144 W CA 1.633 59.024 57.345 0.076 0.000 1.269 144 W CB -0.530 28.953 29.460 0.038 0.000 1.155 144 W HN -0.008 nan 8.180 nan 0.000 0.484 145 M N -0.650 118.600 119.600 -0.583 0.000 2.086 145 M HA -0.163 4.318 4.480 0.001 0.000 0.261 145 M C 2.195 178.203 176.300 -0.487 0.000 1.067 145 M CA 1.959 56.722 55.300 -0.896 0.000 1.116 145 M CB -1.068 30.970 32.600 -0.938 0.000 1.348 145 M HN 0.012 nan 8.290 nan 0.000 0.407 146 F N 0.358 120.278 119.950 -0.050 0.000 2.259 146 F HA -0.099 4.428 4.527 0.001 0.000 0.298 146 F C 2.460 178.346 175.800 0.144 0.000 1.088 146 F CA 1.021 59.059 58.000 0.064 0.000 1.358 146 F CB -0.309 38.723 39.000 0.055 0.000 1.040 146 F HN 0.024 nan 8.300 nan 0.000 0.505 147 K N 0.276 120.823 120.400 0.246 0.000 2.097 147 K HA -0.080 4.241 4.320 0.001 0.000 0.205 147 K C 2.348 179.027 176.600 0.132 0.000 1.050 147 K CA 1.020 57.419 56.287 0.186 0.000 0.938 147 K CB -0.427 32.175 32.500 0.171 0.000 0.718 147 K HN 0.217 nan 8.250 nan 0.000 0.442 148 A N 1.351 124.210 122.820 0.066 0.000 1.883 148 A HA -0.203 4.117 4.320 0.001 0.000 0.217 148 A C 1.989 179.607 177.584 0.057 0.000 1.186 148 A CA 1.355 53.411 52.037 0.032 0.000 0.624 148 A CB -0.787 18.153 19.000 -0.100 0.000 0.822 148 A HN 0.398 nan 8.150 nan 0.000 0.444 149 F N 0.597 120.502 119.950 -0.075 0.000 2.161 149 F HA -0.128 4.399 4.527 0.001 0.000 0.300 149 F C 1.591 177.409 175.800 0.031 0.000 1.089 149 F CA 1.709 59.695 58.000 -0.024 0.000 1.282 149 F CB -0.225 38.765 39.000 -0.016 0.000 1.010 149 F HN 0.121 nan 8.300 nan 0.000 0.485 150 L N 0.259 121.474 121.223 -0.012 0.000 2.610 150 L HA 0.150 4.490 4.340 0.001 0.000 0.232 150 L C 1.697 178.516 176.870 -0.086 0.000 1.149 150 L CA 0.673 55.458 54.840 -0.093 0.000 0.872 150 L CB -1.086 41.025 42.059 0.086 0.000 0.992 150 L HN 0.478 nan 8.230 nan 0.000 0.447 151 G N 0.390 109.153 108.800 -0.062 0.000 2.147 151 G HA2 -0.263 3.697 3.960 0.001 0.000 0.244 151 G HA3 -0.263 3.697 3.960 0.001 0.000 0.244 151 G C 0.138 175.048 174.900 0.017 0.000 1.005 151 G CA 0.041 45.124 45.100 -0.028 0.000 0.713 151 G HN 0.388 nan 8.290 nan 0.000 0.515 152 K N -0.241 120.187 120.400 0.046 0.000 2.267 152 K HA 0.774 5.095 4.320 0.001 0.000 0.246 152 K C 0.480 177.140 176.600 0.102 0.000 0.954 152 K CA -0.306 56.021 56.287 0.067 0.000 0.824 152 K CB 2.052 34.592 32.500 0.067 0.000 1.167 152 K HN 0.480 nan 8.250 nan 0.000 0.431 153 A N 2.127 125.006 122.820 0.098 0.000 2.386 153 A HA 0.226 4.546 4.320 0.001 0.000 0.248 153 A C -1.761 175.908 177.584 0.142 0.000 1.082 153 A CA -1.061 51.049 52.037 0.122 0.000 0.789 153 A CB -0.183 18.869 19.000 0.085 0.000 1.025 153 A HN 0.472 nan 8.150 nan 0.000 0.490 154 P HA -0.136 nan 4.420 nan 0.000 0.216 154 P C 0.553 177.931 177.300 0.130 0.000 1.153 154 P CA 1.327 64.542 63.100 0.192 0.000 0.858 154 P CB 0.033 31.858 31.700 0.208 0.000 0.789 155 L N -1.938 119.342 121.223 0.096 0.000 2.872 155 L HA 0.231 4.572 4.340 0.001 0.000 0.245 155 L C 0.858 177.763 176.870 0.058 0.000 1.211 155 L CA -0.209 54.673 54.840 0.071 0.000 1.013 155 L CB -0.271 41.821 42.059 0.056 0.000 1.326 155 L HN -0.027 nan 8.230 nan 0.000 0.525 156 E N 0.000 120.238 120.200 0.064 0.000 2.725 156 E HA 0.000 4.351 4.350 0.001 0.000 0.291 156 E CA 0.000 56.430 56.400 0.051 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