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 3iwt_1_C DATA FIRST_RESID 13 DATA SEQUENCE PKSLNFYVIT ISTSRYEKLL KKEPIVDESG DIIKQLLIEN GHKIIGYSLV DATA SEQUENCE PDDKIKILKA FTDALSIDEV DVIISTGGTG YSPTDITVET IRKLFDREIE DATA SEQUENCE GFSDVFRLVS FNDPEVKAAA YLTKASAGII GKKIVYLLPG SPDAVKLALK DATA SEQUENCE ELILPEVGHL VYLVRS 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.339 177.300 0.065 0.000 1.155 13 P CA 0.000 63.130 63.100 0.049 0.000 0.800 13 P CB 0.000 31.727 31.700 0.045 0.000 0.726 14 K N 0.615 121.074 120.400 0.099 0.000 2.524 14 K HA 0.375 4.696 4.320 0.002 0.000 0.279 14 K C 0.549 177.251 176.600 0.169 0.000 0.993 14 K CA 0.309 56.668 56.287 0.120 0.000 1.030 14 K CB 0.225 32.804 32.500 0.132 0.000 0.891 14 K HN 0.435 nan 8.250 nan 0.000 0.488 15 S N 3.239 119.021 115.700 0.136 0.000 2.510 15 S HA 0.261 4.732 4.470 0.002 0.000 0.279 15 S C -0.312 174.468 174.600 0.300 0.000 1.284 15 S CA -0.590 57.735 58.200 0.209 0.000 1.059 15 S CB -0.075 63.194 63.200 0.114 0.000 0.901 15 S HN 0.373 nan 8.310 nan 0.000 0.491 16 L N 4.535 126.078 121.223 0.533 0.000 2.330 16 L HA 0.547 4.888 4.340 0.002 0.000 0.271 16 L C -0.034 176.975 176.870 0.231 0.000 1.013 16 L CA -1.137 53.836 54.840 0.222 0.000 0.816 16 L CB 1.295 43.342 42.059 -0.019 0.000 1.287 16 L HN 0.534 nan 8.230 nan 0.000 0.435 17 N N 1.656 120.368 118.700 0.020 0.000 2.422 17 N HA 0.456 5.197 4.740 0.002 0.000 0.266 17 N C -1.183 174.276 175.510 -0.084 0.000 1.007 17 N CA -0.051 53.043 53.050 0.073 0.000 0.941 17 N CB 1.162 39.677 38.487 0.046 0.000 1.115 17 N HN 0.271 nan 8.380 nan 0.000 0.492 18 F N 1.233 121.214 119.950 0.051 0.000 2.480 18 F HA 0.353 4.881 4.527 0.001 0.000 0.329 18 F C -0.063 175.798 175.800 0.101 0.000 1.091 18 F CA -0.981 57.056 58.000 0.061 0.000 0.972 18 F CB 1.548 40.564 39.000 0.027 0.000 1.150 18 F HN 0.324 nan 8.300 nan 0.000 0.467 19 Y N 2.241 122.632 120.300 0.150 0.000 2.352 19 Y HA 0.684 5.234 4.550 0.001 0.000 0.339 19 Y C -1.171 174.783 175.900 0.090 0.000 0.992 19 Y CA -0.911 57.241 58.100 0.087 0.000 1.100 19 Y CB 1.458 39.916 38.460 -0.003 0.000 1.192 19 Y HN 0.296 nan 8.280 nan 0.000 0.458 20 V N 7.669 127.670 119.914 0.146 0.000 2.417 20 V HA 0.421 4.542 4.120 0.002 0.000 0.291 20 V C -0.407 175.780 176.094 0.156 0.000 1.024 20 V CA -0.718 61.699 62.300 0.195 0.000 0.861 20 V CB 1.449 33.398 31.823 0.210 0.000 0.985 20 V HN 0.605 nan 8.190 nan 0.000 0.436 21 I N 3.579 124.188 120.570 0.065 0.000 2.418 21 I HA 0.383 4.554 4.170 0.002 0.000 0.287 21 I C -0.022 176.080 176.117 -0.025 0.000 1.008 21 I CA -0.206 61.040 61.300 -0.091 0.000 1.104 21 I CB 2.169 39.994 38.000 -0.292 0.000 1.264 21 I HN 0.482 nan 8.210 nan 0.000 0.438 22 T N 7.172 121.692 114.554 -0.056 0.000 2.767 22 T HA 0.555 4.906 4.350 0.002 0.000 0.288 22 T C 0.004 174.709 174.700 0.008 0.000 0.963 22 T CA -0.205 61.919 62.100 0.041 0.000 1.019 22 T CB 0.753 69.705 68.868 0.140 0.000 0.923 22 T HN 0.288 nan 8.240 nan 0.000 0.468 23 I N 3.220 123.813 120.570 0.039 0.000 2.371 23 I HA 0.444 4.615 4.170 0.002 0.000 0.282 23 I C 0.167 176.306 176.117 0.036 0.000 1.031 23 I CA -0.395 60.920 61.300 0.026 0.000 1.180 23 I CB 1.087 39.116 38.000 0.048 0.000 1.336 23 I HN 0.507 nan 8.210 nan 0.000 0.467 24 S N 3.263 118.986 115.700 0.039 0.000 2.706 24 S HA 0.245 4.716 4.470 0.002 0.000 0.270 24 S C 0.612 175.263 174.600 0.084 0.000 1.163 24 S CA -0.503 57.733 58.200 0.061 0.000 1.042 24 S CB 1.326 64.573 63.200 0.078 0.000 1.079 24 S HN 0.611 nan 8.310 nan 0.000 0.474 25 T N 3.204 117.798 114.554 0.066 0.000 2.746 25 T HA -0.120 4.231 4.350 0.002 0.000 0.267 25 T C 2.235 177.010 174.700 0.125 0.000 1.039 25 T CA 2.068 64.224 62.100 0.094 0.000 1.142 25 T CB -0.409 68.493 68.868 0.057 0.000 0.866 25 T HN 0.866 nan 8.240 nan 0.000 0.444 26 S N 2.032 117.784 115.700 0.087 0.000 2.368 26 S HA -0.121 4.350 4.470 0.002 0.000 0.225 26 S C 2.075 176.722 174.600 0.079 0.000 1.030 26 S CA 0.808 59.051 58.200 0.072 0.000 0.999 26 S CB -0.383 62.849 63.200 0.053 0.000 0.844 26 S HN 0.457 nan 8.310 nan 0.000 0.459 27 R N -0.576 119.981 120.500 0.094 0.000 2.090 27 R HA 0.050 4.391 4.340 0.002 0.000 0.228 27 R C 2.312 178.679 176.300 0.112 0.000 1.110 27 R CA 1.290 57.446 56.100 0.093 0.000 0.973 27 R CB -0.579 29.781 30.300 0.101 0.000 0.869 27 R HN 0.537 nan 8.270 nan 0.000 0.440 28 Y N 2.171 122.484 120.300 0.021 0.000 2.165 28 Y HA -0.234 4.317 4.550 0.002 0.000 0.286 28 Y C 1.862 177.770 175.900 0.013 0.000 1.155 28 Y CA 1.684 59.792 58.100 0.014 0.000 1.164 28 Y CB -0.040 38.424 38.460 0.007 0.000 0.978 28 Y HN 0.036 nan 8.280 nan 0.000 0.513 29 E N -0.146 120.082 120.200 0.047 0.000 2.110 29 E HA -0.209 4.142 4.350 0.002 0.000 0.193 29 E C 2.104 178.656 176.600 -0.080 0.000 0.988 29 E CA 1.423 57.801 56.400 -0.036 0.000 0.804 29 E CB -0.057 29.670 29.700 0.045 0.000 0.745 29 E HN 0.477 nan 8.360 nan 0.000 0.458 30 K N 0.316 120.691 120.400 -0.040 0.000 2.057 30 K HA -0.165 4.156 4.320 0.002 0.000 0.207 30 K C 2.168 178.725 176.600 -0.071 0.000 1.049 30 K CA 0.741 57.005 56.287 -0.038 0.000 0.931 30 K CB -0.179 32.318 32.500 -0.005 0.000 0.714 30 K HN 0.038 nan 8.250 nan 0.000 0.440 31 L N 1.732 122.892 121.223 -0.105 0.000 1.971 31 L HA -0.221 4.120 4.340 0.002 0.000 0.215 31 L C 2.022 178.789 176.870 -0.171 0.000 1.072 31 L CA 1.632 56.394 54.840 -0.129 0.000 0.758 31 L CB -0.472 41.488 42.059 -0.166 0.000 0.889 31 L HN 0.151 nan 8.230 nan 0.000 0.433 32 L N -0.692 120.363 121.223 -0.281 0.000 2.043 32 L HA -0.296 4.045 4.340 0.002 0.000 0.212 32 L C 2.301 179.099 176.870 -0.120 0.000 1.075 32 L CA 1.691 56.393 54.840 -0.229 0.000 0.752 32 L CB -0.675 41.223 42.059 -0.269 0.000 0.891 32 L HN 0.294 nan 8.230 nan 0.000 0.432 33 K N 0.317 120.660 120.400 -0.095 0.000 2.525 33 K HA -0.010 4.311 4.320 0.002 0.000 0.192 33 K C 0.108 176.682 176.600 -0.044 0.000 1.029 33 K CA 0.043 56.297 56.287 -0.056 0.000 1.029 33 K CB 0.098 32.573 32.500 -0.041 0.000 0.814 33 K HN 0.182 nan 8.250 nan 0.000 0.503 34 K N 1.346 121.716 120.400 -0.050 0.000 3.125 34 K HA -0.193 4.128 4.320 0.002 0.000 0.268 34 K C -1.014 175.572 176.600 -0.023 0.000 1.078 34 K CA 0.749 57.016 56.287 -0.034 0.000 0.775 34 K CB -1.428 31.056 32.500 -0.027 0.000 1.253 34 K HN 0.367 nan 8.250 nan 0.000 0.486 35 E N 0.659 120.845 120.200 -0.023 0.000 2.222 35 E HA 0.339 4.690 4.350 0.002 0.000 0.267 35 E C -2.339 174.257 176.600 -0.007 0.000 0.963 35 E CA -2.504 53.888 56.400 -0.014 0.000 0.837 35 E CB 1.227 30.919 29.700 -0.012 0.000 1.183 35 E HN -0.046 nan 8.360 nan 0.000 0.403 36 P HA -0.004 nan 4.420 nan 0.000 0.268 36 P C 0.140 177.445 177.300 0.008 0.000 1.205 36 P CA 0.370 63.471 63.100 0.002 0.000 0.771 36 P CB 0.733 32.433 31.700 0.000 0.000 0.858 37 I N -0.183 120.397 120.570 0.015 0.000 3.443 37 I HA 0.127 4.298 4.170 0.002 0.000 0.277 37 I C -0.335 175.797 176.117 0.026 0.000 1.169 37 I CA -0.130 61.186 61.300 0.027 0.000 1.419 37 I CB 0.079 38.107 38.000 0.046 0.000 1.331 37 I HN -0.024 nan 8.210 nan 0.000 0.458 38 V N 4.116 124.042 119.914 0.020 0.000 3.683 38 V HA -0.224 3.897 4.120 0.002 0.000 0.493 38 V C -0.792 175.320 176.094 0.029 0.000 0.682 38 V CA 1.293 63.602 62.300 0.015 0.000 2.008 38 V CB -1.645 30.184 31.823 0.011 0.000 2.427 38 V HN 0.830 nan 8.190 nan 0.000 0.505 39 D N 3.402 123.819 120.400 0.027 0.000 2.485 39 D HA 0.307 4.948 4.640 0.002 0.000 0.256 39 D C 0.928 177.242 176.300 0.023 0.000 1.141 39 D CA 0.010 54.039 54.000 0.048 0.000 0.942 39 D CB 1.169 42.023 40.800 0.090 0.000 1.003 39 D HN 0.738 nan 8.370 nan 0.000 0.507 40 E N 1.209 121.423 120.200 0.023 0.000 2.051 40 E HA -0.168 4.183 4.350 0.002 0.000 0.192 40 E C 1.144 177.753 176.600 0.015 0.000 0.991 40 E CA 1.018 57.425 56.400 0.012 0.000 0.799 40 E CB 0.360 30.069 29.700 0.015 0.000 0.748 40 E HN 0.325 nan 8.360 nan 0.000 0.449 41 S N -0.295 115.424 115.700 0.033 0.000 2.368 41 S HA -0.076 4.395 4.470 0.002 0.000 0.224 41 S C 1.866 176.488 174.600 0.036 0.000 1.029 41 S CA 0.873 59.096 58.200 0.038 0.000 0.988 41 S CB -0.336 62.897 63.200 0.054 0.000 0.838 41 S HN 0.520 nan 8.310 nan 0.000 0.462 42 G N 1.822 110.655 108.800 0.054 0.000 2.418 42 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 42 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 42 G C 1.007 175.883 174.900 -0.039 0.000 1.158 42 G CA 1.000 46.132 45.100 0.054 0.000 0.771 42 G HN 0.370 nan 8.290 nan 0.000 0.545 43 D N 0.587 120.952 120.400 -0.058 0.000 2.117 43 D HA -0.065 4.576 4.640 0.002 0.000 0.197 43 D C 2.510 178.776 176.300 -0.058 0.000 0.987 43 D CA 0.418 54.368 54.000 -0.082 0.000 0.829 43 D CB -0.197 40.563 40.800 -0.066 0.000 0.961 43 D HN 0.360 nan 8.370 nan 0.000 0.460 44 I N 0.565 121.116 120.570 -0.033 0.000 2.163 44 I HA -0.248 3.923 4.170 0.002 0.000 0.243 44 I C 2.335 178.427 176.117 -0.041 0.000 1.085 44 I CA 0.769 62.053 61.300 -0.028 0.000 1.347 44 I CB -0.116 37.879 38.000 -0.008 0.000 1.044 44 I HN -0.027 nan 8.210 nan 0.000 0.408 45 I N 0.601 121.148 120.570 -0.039 0.000 2.127 45 I HA -0.330 3.841 4.170 0.002 0.000 0.241 45 I C 2.509 178.568 176.117 -0.097 0.000 1.075 45 I CA 1.624 62.888 61.300 -0.061 0.000 1.334 45 I CB -0.390 37.594 38.000 -0.026 0.000 1.040 45 I HN 0.142 nan 8.210 nan 0.000 0.405 46 K N 0.267 120.615 120.400 -0.085 0.000 2.032 46 K HA -0.290 4.031 4.320 0.002 0.000 0.209 46 K C 2.162 178.708 176.600 -0.090 0.000 1.048 46 K CA 1.793 58.022 56.287 -0.097 0.000 0.927 46 K CB -0.309 32.121 32.500 -0.116 0.000 0.712 46 K HN 0.360 nan 8.250 nan 0.000 0.441 47 Q N 1.049 120.802 119.800 -0.077 0.000 2.050 47 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 47 Q C 2.097 178.059 176.000 -0.063 0.000 0.980 47 Q CA 1.369 57.135 55.803 -0.063 0.000 0.840 47 Q CB -0.029 28.678 28.738 -0.052 0.000 0.898 47 Q HN 0.311 nan 8.270 nan 0.000 0.424 48 L N 0.256 121.438 121.223 -0.069 0.000 2.093 48 L HA -0.167 4.174 4.340 0.002 0.000 0.208 48 L C 2.420 179.240 176.870 -0.083 0.000 1.085 48 L CA 0.619 55.420 54.840 -0.066 0.000 0.755 48 L CB -0.256 41.767 42.059 -0.061 0.000 0.904 48 L HN 0.342 nan 8.230 nan 0.000 0.435 49 L N -0.478 120.665 121.223 -0.134 0.000 2.005 49 L HA -0.232 4.109 4.340 0.002 0.000 0.207 49 L C 2.463 179.298 176.870 -0.058 0.000 1.072 49 L CA 1.395 56.137 54.840 -0.164 0.000 0.744 49 L CB -0.356 41.475 42.059 -0.380 0.000 0.895 49 L HN 0.177 nan 8.230 nan 0.000 0.433 50 I N -0.126 120.408 120.570 -0.060 0.000 2.179 50 I HA -0.316 3.855 4.170 0.002 0.000 0.242 50 I C 2.611 178.697 176.117 -0.052 0.000 1.088 50 I CA 1.492 62.769 61.300 -0.038 0.000 1.357 50 I CB -0.312 37.666 38.000 -0.037 0.000 1.051 50 I HN 0.348 nan 8.210 nan 0.000 0.409 51 E N 1.119 121.287 120.200 -0.053 0.000 2.209 51 E HA -0.226 4.125 4.350 0.002 0.000 0.196 51 E C 1.330 177.891 176.600 -0.065 0.000 0.993 51 E CA 1.109 57.479 56.400 -0.051 0.000 0.819 51 E CB -0.004 29.670 29.700 -0.043 0.000 0.745 51 E HN 0.500 nan 8.360 nan 0.000 0.477 52 N N -0.557 118.093 118.700 -0.084 0.000 2.276 52 N HA 0.047 4.788 4.740 0.002 0.000 0.212 52 N C 0.425 175.752 175.510 -0.305 0.000 1.127 52 N CA 0.675 53.644 53.050 -0.135 0.000 0.834 52 N CB 1.205 39.654 38.487 -0.064 0.000 1.014 52 N HN 0.332 nan 8.380 nan 0.000 0.491 53 G N 0.968 109.631 108.800 -0.228 0.000 2.141 53 G HA2 -0.206 3.755 3.960 0.002 0.000 0.242 53 G HA3 -0.206 3.755 3.960 0.002 0.000 0.242 53 G C -0.012 174.745 174.900 -0.238 0.000 0.982 53 G CA -0.043 44.922 45.100 -0.225 0.000 0.662 53 G HN 0.430 nan 8.290 nan 0.000 0.527 54 H N 0.013 119.103 119.070 0.033 0.000 2.517 54 H HA 0.634 5.191 4.556 0.001 0.000 0.346 54 H C 0.203 175.583 175.328 0.087 0.000 1.222 54 H CA -0.136 55.975 56.048 0.106 0.000 1.314 54 H CB 1.088 30.913 29.762 0.105 0.000 1.609 54 H HN 0.041 nan 8.280 nan 0.000 0.571 55 K N 1.483 122.070 120.400 0.312 0.000 2.259 55 K HA 0.344 4.665 4.320 0.002 0.000 0.252 55 K C -0.302 176.425 176.600 0.211 0.000 0.936 55 K CA -0.860 55.541 56.287 0.189 0.000 0.810 55 K CB 2.096 34.683 32.500 0.145 0.000 1.143 55 K HN 0.354 nan 8.250 nan 0.000 0.427 56 I N 4.639 125.275 120.570 0.110 0.000 2.306 56 I HA 0.202 4.373 4.170 0.002 0.000 0.288 56 I C 1.340 177.481 176.117 0.040 0.000 1.036 56 I CA -0.328 61.021 61.300 0.081 0.000 1.221 56 I CB 0.194 38.197 38.000 0.005 0.000 1.385 56 I HN 0.607 nan 8.210 nan 0.000 0.472 57 I N 2.277 122.878 120.570 0.052 0.000 3.956 57 I HA 0.603 4.774 4.170 0.002 0.000 0.333 57 I C 0.635 176.722 176.117 -0.050 0.000 1.302 57 I CA 0.007 61.324 61.300 0.028 0.000 1.122 57 I CB 0.539 38.583 38.000 0.074 0.000 1.013 57 I HN 0.478 nan 8.210 nan 0.000 0.405 58 G N 0.179 108.829 108.800 -0.250 0.000 2.601 58 G HA2 0.488 4.449 3.960 0.002 0.000 0.291 58 G HA3 0.488 4.449 3.960 0.002 0.000 0.291 58 G C -2.486 171.853 174.900 -0.935 0.000 1.456 58 G CA -0.533 44.177 45.100 -0.650 0.000 0.804 58 G HN 0.118 nan 8.290 nan 0.000 0.499 59 Y N 0.655 120.429 120.300 -0.877 0.000 2.519 59 Y HA 0.696 5.247 4.550 0.001 0.000 0.336 59 Y C -0.462 175.327 175.900 -0.185 0.000 1.089 59 Y CA -0.455 57.353 58.100 -0.486 0.000 1.025 59 Y CB 2.033 40.353 38.460 -0.234 0.000 1.318 59 Y HN 1.222 nan 8.280 nan 0.000 0.452 60 S N 5.357 120.618 115.700 -0.731 0.000 2.588 60 S HA 0.815 5.286 4.470 0.002 0.000 0.275 60 S C -2.298 171.852 174.600 -0.751 0.000 1.130 60 S CA -0.872 56.982 58.200 -0.576 0.000 0.855 60 S CB 2.168 65.300 63.200 -0.114 0.000 1.116 60 S HN 1.024 nan 8.310 nan 0.000 0.472 61 L N 2.110 123.102 121.223 -0.386 0.000 2.409 61 L HA 0.887 5.228 4.340 0.002 0.000 0.272 61 L C -1.072 175.801 176.870 0.005 0.000 0.980 61 L CA -0.458 54.283 54.840 -0.165 0.000 0.826 61 L CB 1.712 43.759 42.059 -0.020 0.000 1.268 61 L HN 1.049 nan 8.230 nan 0.000 0.407 62 V N 2.901 122.772 119.914 -0.071 0.000 3.078 62 V HA 0.857 4.978 4.120 0.002 0.000 0.311 62 V C -2.835 173.084 176.094 -0.292 0.000 1.138 62 V CA -1.596 60.532 62.300 -0.287 0.000 1.007 62 V CB 1.772 33.461 31.823 -0.224 0.000 1.045 62 V HN 0.722 nan 8.190 nan 0.000 0.432 63 P HA 0.352 nan 4.420 nan 0.000 0.297 63 P C -0.830 176.381 177.300 -0.149 0.000 1.307 63 P CA -0.254 62.698 63.100 -0.247 0.000 0.773 63 P CB 0.714 32.246 31.700 -0.280 0.000 1.265 64 D N 0.369 120.724 120.400 -0.074 0.000 2.671 64 D HA 0.117 4.758 4.640 0.002 0.000 0.228 64 D C -0.401 175.861 176.300 -0.062 0.000 1.102 64 D CA 0.988 54.956 54.000 -0.052 0.000 1.044 64 D CB -1.040 39.745 40.800 -0.025 0.000 1.113 64 D HN 0.346 nan 8.370 nan 0.000 0.480 65 D N 0.027 120.375 120.400 -0.088 0.000 2.649 65 D HA 0.080 4.721 4.640 0.002 0.000 0.249 65 D C 1.070 177.327 176.300 -0.071 0.000 1.112 65 D CA -0.743 53.209 54.000 -0.079 0.000 0.850 65 D CB 1.832 42.570 40.800 -0.104 0.000 1.399 65 D HN -0.163 nan 8.370 nan 0.000 0.503 66 K N 3.249 123.614 120.400 -0.058 0.000 1.991 66 K HA -0.123 4.198 4.320 0.002 0.000 0.212 66 K C 1.571 178.138 176.600 -0.055 0.000 1.049 66 K CA 1.332 57.583 56.287 -0.060 0.000 0.932 66 K CB -0.079 32.387 32.500 -0.058 0.000 0.717 66 K HN 0.615 nan 8.250 nan 0.000 0.441 67 I N 1.140 121.681 120.570 -0.049 0.000 2.226 67 I HA -0.292 3.879 4.170 0.002 0.000 0.245 67 I C 2.275 178.368 176.117 -0.040 0.000 1.100 67 I CA 1.455 62.731 61.300 -0.040 0.000 1.374 67 I CB -0.178 37.803 38.000 -0.033 0.000 1.057 67 I HN 0.225 nan 8.210 nan 0.000 0.413 68 K N 0.625 120.988 120.400 -0.061 0.000 2.097 68 K HA -0.111 4.210 4.320 0.002 0.000 0.206 68 K C 2.061 178.631 176.600 -0.050 0.000 1.049 68 K CA 1.277 57.515 56.287 -0.081 0.000 0.933 68 K CB -0.105 32.292 32.500 -0.172 0.000 0.717 68 K HN 0.304 nan 8.250 nan 0.000 0.442 69 I N 1.105 121.660 120.570 -0.025 0.000 2.202 69 I HA -0.286 3.885 4.170 0.002 0.000 0.242 69 I C 2.181 178.387 176.117 0.149 0.000 1.091 69 I CA 1.155 62.499 61.300 0.073 0.000 1.368 69 I CB -0.231 37.794 38.000 0.041 0.000 1.058 69 I HN 0.105 nan 8.210 nan 0.000 0.410 70 L N 0.650 121.895 121.223 0.036 0.000 2.012 70 L HA -0.268 4.073 4.340 0.002 0.000 0.210 70 L C 2.623 179.524 176.870 0.051 0.000 1.073 70 L CA 1.625 56.479 54.840 0.023 0.000 0.748 70 L CB -0.594 41.445 42.059 -0.033 0.000 0.891 70 L HN 0.220 nan 8.230 nan 0.000 0.431 71 K N 0.332 120.742 120.400 0.017 0.000 2.057 71 K HA -0.171 4.149 4.320 0.002 0.000 0.207 71 K C 2.094 178.685 176.600 -0.015 0.000 1.049 71 K CA 1.390 57.676 56.287 -0.002 0.000 0.931 71 K CB -0.167 32.325 32.500 -0.013 0.000 0.714 71 K HN 0.239 nan 8.250 nan 0.000 0.440 72 A N 0.199 123.010 122.820 -0.014 0.000 1.883 72 A HA -0.118 4.203 4.320 0.002 0.000 0.217 72 A C 2.012 179.468 177.584 -0.214 0.000 1.186 72 A CA 1.520 53.495 52.037 -0.104 0.000 0.624 72 A CB -0.878 18.050 19.000 -0.120 0.000 0.822 72 A HN 0.393 nan 8.150 nan 0.000 0.444 73 F N 0.807 120.675 119.950 -0.137 0.000 2.146 73 F HA -0.135 4.393 4.527 0.002 0.000 0.298 73 F C 2.996 178.692 175.800 -0.172 0.000 1.096 73 F CA 1.927 59.834 58.000 -0.156 0.000 1.275 73 F CB -0.646 38.291 39.000 -0.105 0.000 1.008 73 F HN 0.388 nan 8.300 nan 0.000 0.480 74 T N -3.011 111.564 114.554 0.036 0.000 2.857 74 T HA -0.144 4.207 4.350 0.002 0.000 0.266 74 T C 1.607 176.258 174.700 -0.082 0.000 1.048 74 T CA 1.395 63.483 62.100 -0.021 0.000 1.139 74 T CB -0.522 68.338 68.868 -0.012 0.000 0.874 74 T HN 0.043 nan 8.240 nan 0.000 0.455 75 D N 2.228 122.562 120.400 -0.111 0.000 2.116 75 D HA -0.042 4.599 4.640 0.002 0.000 0.193 75 D C 2.452 178.599 176.300 -0.255 0.000 0.998 75 D CA 1.683 55.601 54.000 -0.137 0.000 0.836 75 D CB -0.713 40.024 40.800 -0.105 0.000 0.951 75 D HN 0.589 nan 8.370 nan 0.000 0.449 76 A N 0.365 122.880 122.820 -0.508 0.000 1.898 76 A HA -0.084 4.237 4.320 0.002 0.000 0.216 76 A C 2.398 179.792 177.584 -0.317 0.000 1.181 76 A CA 0.806 52.385 52.037 -0.763 0.000 0.620 76 A CB -0.749 17.506 19.000 -1.241 0.000 0.819 76 A HN 0.217 nan 8.150 nan 0.000 0.442 77 L N -0.144 120.962 121.223 -0.195 0.000 2.131 77 L HA -0.133 4.208 4.340 0.002 0.000 0.210 77 L C 2.394 179.221 176.870 -0.071 0.000 1.092 77 L CA 1.285 56.069 54.840 -0.092 0.000 0.759 77 L CB -0.267 41.768 42.059 -0.040 0.000 0.903 77 L HN 0.280 nan 8.230 nan 0.000 0.435 78 S N -0.381 115.274 115.700 -0.075 0.000 2.555 78 S HA 0.129 4.600 4.470 0.002 0.000 0.230 78 S C 0.859 175.440 174.600 -0.032 0.000 0.978 78 S CA 0.334 58.506 58.200 -0.046 0.000 0.934 78 S CB -0.242 62.933 63.200 -0.041 0.000 0.766 78 S HN 0.209 nan 8.310 nan 0.000 0.533 79 I N 2.388 122.937 120.570 -0.035 0.000 2.301 79 I HA 0.132 4.303 4.170 0.002 0.000 0.292 79 I C 0.513 176.628 176.117 -0.004 0.000 1.046 79 I CA -0.504 60.796 61.300 0.000 0.000 1.282 79 I CB 1.035 39.061 38.000 0.042 0.000 1.409 79 I HN -0.081 nan 8.210 nan 0.000 0.484 80 D N 4.230 124.629 120.400 -0.002 0.000 2.149 80 D HA -0.185 4.456 4.640 0.002 0.000 0.198 80 D C 1.655 177.952 176.300 -0.006 0.000 0.990 80 D CA 1.614 55.609 54.000 -0.008 0.000 0.839 80 D CB 0.185 40.982 40.800 -0.005 0.000 0.948 80 D HN 0.538 nan 8.370 nan 0.000 0.460 81 E N 0.029 120.234 120.200 0.008 0.000 2.347 81 E HA -0.001 4.350 4.350 0.002 0.000 0.196 81 E C 0.363 176.967 176.600 0.006 0.000 1.008 81 E CA -0.039 56.369 56.400 0.012 0.000 0.852 81 E CB 0.163 29.880 29.700 0.029 0.000 0.783 81 E HN 0.043 nan 8.360 nan 0.000 0.505 82 V N 2.522 122.440 119.914 0.008 0.000 2.529 82 V HA -0.062 4.059 4.120 0.002 0.000 0.292 82 V C 0.760 176.810 176.094 -0.073 0.000 1.028 82 V CA 0.479 62.775 62.300 -0.007 0.000 1.074 82 V CB 1.020 32.854 31.823 0.017 0.000 0.958 82 V HN 0.160 nan 8.190 nan 0.000 0.481 83 D N 3.088 123.399 120.400 -0.148 0.000 2.338 83 D HA 0.129 4.770 4.640 0.002 0.000 0.224 83 D C 0.120 176.256 176.300 -0.274 0.000 0.967 83 D CA 0.903 54.778 54.000 -0.209 0.000 0.896 83 D CB 0.961 41.608 40.800 -0.256 0.000 1.028 83 D HN 0.384 nan 8.370 nan 0.000 0.493 84 V N 1.620 121.298 119.914 -0.394 0.000 2.760 84 V HA 0.386 4.507 4.120 0.002 0.000 0.309 84 V C -0.455 175.583 176.094 -0.093 0.000 1.077 84 V CA -0.760 61.340 62.300 -0.335 0.000 0.910 84 V CB 2.825 34.253 31.823 -0.658 0.000 1.008 84 V HN -0.088 nan 8.190 nan 0.000 0.424 85 I N 5.070 125.663 120.570 0.038 0.000 2.378 85 I HA 0.548 4.719 4.170 0.002 0.000 0.291 85 I C -0.748 175.504 176.117 0.224 0.000 0.992 85 I CA -0.387 60.989 61.300 0.127 0.000 1.154 85 I CB 1.705 39.740 38.000 0.059 0.000 1.315 85 I HN 0.409 nan 8.210 nan 0.000 0.448 86 I N 5.447 126.166 120.570 0.248 0.000 2.418 86 I HA 0.299 4.470 4.170 0.002 0.000 0.287 86 I C -0.032 176.183 176.117 0.164 0.000 1.008 86 I CA -0.306 61.139 61.300 0.242 0.000 1.104 86 I CB 1.992 40.127 38.000 0.224 0.000 1.264 86 I HN 0.599 nan 8.210 nan 0.000 0.438 87 S N 3.112 118.923 115.700 0.186 0.000 2.638 87 S HA 0.673 5.144 4.470 0.002 0.000 0.298 87 S C -0.401 174.280 174.600 0.135 0.000 1.111 87 S CA -0.642 57.651 58.200 0.155 0.000 1.027 87 S CB 2.194 65.567 63.200 0.289 0.000 1.064 87 S HN 0.597 nan 8.310 nan 0.000 0.525 88 T N 0.382 115.002 114.554 0.109 0.000 2.881 88 T HA 0.691 5.042 4.350 0.002 0.000 0.291 88 T C -0.148 174.602 174.700 0.083 0.000 0.990 88 T CA 0.576 62.730 62.100 0.090 0.000 0.976 88 T CB 0.157 69.074 68.868 0.082 0.000 0.970 88 T HN 2.105 nan 8.240 nan 0.000 0.438 89 G N 1.944 110.787 108.800 0.072 0.000 2.528 89 G HA2 0.439 4.400 3.960 0.002 0.000 0.681 89 G HA3 0.439 4.400 3.960 0.002 0.000 0.681 89 G C 0.456 175.382 174.900 0.043 0.000 1.340 89 G CA 0.263 45.397 45.100 0.057 0.000 0.855 89 G HN 1.961 nan 8.290 nan 0.000 0.649 90 G N -0.366 108.447 108.800 0.023 0.000 2.149 90 G HA2 0.113 4.074 3.960 0.002 0.000 0.235 90 G HA3 0.113 4.074 3.960 0.002 0.000 0.235 90 G C 0.992 175.873 174.900 -0.032 0.000 1.018 90 G CA 1.509 46.607 45.100 -0.004 0.000 0.728 90 G HN 2.518 nan 8.290 nan 0.000 0.508 91 T N -2.573 111.965 114.554 -0.027 0.000 3.134 91 T HA 0.594 4.945 4.350 0.002 0.000 0.260 91 T C 1.329 175.946 174.700 -0.138 0.000 1.027 91 T CA 0.973 63.038 62.100 -0.058 0.000 0.913 91 T CB 1.137 70.010 68.868 0.007 0.000 1.046 91 T HN 1.231 nan 8.240 nan 0.000 0.553 92 G N 0.271 108.983 108.800 -0.148 0.000 2.782 92 G HA2 0.499 4.460 3.960 0.002 0.000 0.201 92 G HA3 0.499 4.460 3.960 0.002 0.000 0.201 92 G C -0.555 174.092 174.900 -0.422 0.000 1.374 92 G CA -0.887 44.082 45.100 -0.219 0.000 1.039 92 G HN 0.306 nan 8.290 nan 0.000 0.576 93 Y N -0.136 120.181 120.300 0.029 0.000 2.636 93 Y HA 0.398 4.950 4.550 0.002 0.000 0.260 93 Y C 1.633 177.545 175.900 0.019 0.000 1.177 93 Y CA -0.513 57.602 58.100 0.025 0.000 1.209 93 Y CB 0.404 38.880 38.460 0.027 0.000 1.166 93 Y HN 0.311 nan 8.280 nan 0.000 0.531 94 S N 1.785 117.539 115.700 0.090 0.000 2.558 94 S HA 0.006 4.477 4.470 0.002 0.000 0.288 94 S C -1.374 173.254 174.600 0.047 0.000 1.318 94 S CA -0.966 57.271 58.200 0.061 0.000 1.056 94 S CB 0.862 64.083 63.200 0.035 0.000 0.853 94 S HN 0.112 nan 8.310 nan 0.000 0.505 95 P HA -0.050 nan 4.420 nan 0.000 0.221 95 P C 1.124 178.434 177.300 0.016 0.000 1.145 95 P CA 1.225 64.346 63.100 0.035 0.000 0.795 95 P CB -0.173 31.546 31.700 0.032 0.000 0.775 96 T N -5.822 108.738 114.554 0.011 0.000 3.107 96 T HA 0.082 4.433 4.350 0.002 0.000 0.249 96 T C 0.431 175.124 174.700 -0.013 0.000 1.096 96 T CA -0.165 61.935 62.100 0.000 0.000 1.012 96 T CB -0.519 68.353 68.868 0.006 0.000 0.977 96 T HN -0.093 nan 8.240 nan 0.000 0.527 97 D N 2.401 122.789 120.400 -0.019 0.000 2.344 97 D HA 0.276 4.917 4.640 0.002 0.000 0.253 97 D C 0.968 177.232 176.300 -0.060 0.000 1.255 97 D CA -0.214 53.761 54.000 -0.042 0.000 0.894 97 D CB 0.701 41.460 40.800 -0.069 0.000 1.067 97 D HN 0.619 nan 8.370 nan 0.000 0.492 98 I N -1.313 119.223 120.570 -0.057 0.000 4.102 98 I HA 0.115 4.286 4.170 0.002 0.000 0.325 98 I C 1.135 177.198 176.117 -0.091 0.000 1.471 98 I CA -0.390 60.868 61.300 -0.070 0.000 1.133 98 I CB 0.587 38.552 38.000 -0.059 0.000 1.184 98 I HN -0.088 nan 8.210 nan 0.000 0.451 99 T N 1.336 115.842 114.554 -0.080 0.000 2.708 99 T HA -0.090 4.261 4.350 0.002 0.000 0.266 99 T C 1.980 176.584 174.700 -0.160 0.000 1.037 99 T CA 1.950 63.994 62.100 -0.093 0.000 1.146 99 T CB -0.110 68.742 68.868 -0.027 0.000 0.865 99 T HN 0.256 nan 8.240 nan 0.000 0.435 100 V N 1.328 121.163 119.914 -0.131 0.000 2.379 100 V HA -0.107 4.014 4.120 0.002 0.000 0.245 100 V C 2.481 178.463 176.094 -0.187 0.000 1.044 100 V CA 1.636 63.849 62.300 -0.145 0.000 1.036 100 V CB -0.618 31.157 31.823 -0.080 0.000 0.664 100 V HN 0.397 nan 8.190 nan 0.000 0.453 101 E N 0.219 120.331 120.200 -0.148 0.000 2.110 101 E HA -0.146 4.205 4.350 0.002 0.000 0.193 101 E C 2.258 178.750 176.600 -0.179 0.000 0.988 101 E CA 1.759 58.076 56.400 -0.137 0.000 0.804 101 E CB -0.555 29.089 29.700 -0.094 0.000 0.745 101 E HN 0.587 nan 8.360 nan 0.000 0.458 102 T N 0.575 115.009 114.554 -0.199 0.000 2.732 102 T HA -0.030 4.321 4.350 0.002 0.000 0.261 102 T C 1.582 176.078 174.700 -0.341 0.000 1.040 102 T CA 0.801 62.764 62.100 -0.227 0.000 1.145 102 T CB 0.006 68.756 68.868 -0.196 0.000 0.866 102 T HN 0.038 nan 8.240 nan 0.000 0.427 103 I N 0.717 121.002 120.570 -0.475 0.000 2.852 103 I HA 0.180 4.351 4.170 0.002 0.000 0.264 103 I C 2.387 177.938 176.117 -0.943 0.000 1.179 103 I CA 0.599 61.480 61.300 -0.699 0.000 1.480 103 I CB -0.930 36.498 38.000 -0.953 0.000 1.111 103 I HN 0.141 nan 8.210 nan 0.000 0.441 104 R N 1.396 121.383 120.500 -0.855 0.000 2.152 104 R HA -0.134 4.207 4.340 0.002 0.000 0.232 104 R C 2.129 178.000 176.300 -0.715 0.000 1.117 104 R CA 0.990 56.452 56.100 -1.063 0.000 0.981 104 R CB 0.167 30.205 30.300 -0.437 0.000 0.870 104 R HN 0.160 nan 8.270 nan 0.000 0.451 105 K N 0.469 120.599 120.400 -0.450 0.000 2.103 105 K HA -0.151 4.170 4.320 0.002 0.000 0.207 105 K C 1.960 178.418 176.600 -0.236 0.000 1.048 105 K CA 1.135 57.261 56.287 -0.268 0.000 0.930 105 K CB -0.212 32.168 32.500 -0.200 0.000 0.716 105 K HN 0.330 nan 8.250 nan 0.000 0.444 106 L N 0.378 121.408 121.223 -0.321 0.000 2.291 106 L HA -0.017 4.324 4.340 0.002 0.000 0.214 106 L C 0.435 177.295 176.870 -0.017 0.000 1.120 106 L CA -0.113 54.620 54.840 -0.179 0.000 0.799 106 L CB -0.395 41.547 42.059 -0.196 0.000 0.925 106 L HN -0.075 nan 8.230 nan 0.000 0.446 107 F N 1.553 121.439 119.950 -0.107 0.000 2.608 107 F HA -0.076 4.452 4.527 0.001 0.000 0.380 107 F C 1.540 177.294 175.800 -0.076 0.000 1.083 107 F CA -0.318 57.624 58.000 -0.097 0.000 1.266 107 F CB -0.160 38.782 39.000 -0.098 0.000 1.076 107 F HN -0.006 nan 8.300 nan 0.000 0.574 108 D N 1.817 122.283 120.400 0.111 0.000 2.097 108 D HA -0.118 4.523 4.640 0.002 0.000 0.195 108 D C 0.814 177.127 176.300 0.022 0.000 0.989 108 D CA 1.540 55.559 54.000 0.032 0.000 0.827 108 D CB 0.132 40.924 40.800 -0.013 0.000 0.966 108 D HN 0.417 nan 8.370 nan 0.000 0.456 109 R N 0.119 120.613 120.500 -0.011 0.000 2.538 109 R HA 0.241 4.582 4.340 0.002 0.000 0.292 109 R C -0.961 175.273 176.300 -0.110 0.000 1.008 109 R CA -0.501 55.575 56.100 -0.041 0.000 0.896 109 R CB 2.371 32.624 30.300 -0.079 0.000 1.187 109 R HN -0.081 nan 8.270 nan 0.000 0.440 110 E N 3.660 123.850 120.200 -0.016 0.000 2.338 110 E HA 0.124 4.475 4.350 0.002 0.000 0.272 110 E C -0.556 175.978 176.600 -0.110 0.000 1.029 110 E CA -0.338 56.032 56.400 -0.048 0.000 0.872 110 E CB 0.748 30.539 29.700 0.152 0.000 1.015 110 E HN 0.457 nan 8.360 nan 0.000 0.417 111 I N 5.686 126.138 120.570 -0.198 0.000 2.260 111 I HA 0.005 4.176 4.170 0.002 0.000 0.297 111 I C 0.959 177.100 176.117 0.040 0.000 1.143 111 I CA 0.102 61.346 61.300 -0.092 0.000 1.271 111 I CB 0.329 38.238 38.000 -0.152 0.000 1.461 111 I HN 0.722 nan 8.210 nan 0.000 0.530 112 E N 3.930 124.162 120.200 0.053 0.000 2.110 112 E HA -0.163 4.188 4.350 0.002 0.000 0.193 112 E C 2.144 178.817 176.600 0.121 0.000 0.988 112 E CA 1.203 57.656 56.400 0.087 0.000 0.804 112 E CB 0.024 29.761 29.700 0.063 0.000 0.745 112 E HN 0.863 nan 8.360 nan 0.000 0.458 113 G N 0.191 109.063 108.800 0.120 0.000 2.744 113 G HA2 -0.186 3.775 3.960 0.002 0.000 0.211 113 G HA3 -0.186 3.775 3.960 0.002 0.000 0.211 113 G C 1.175 176.171 174.900 0.160 0.000 1.143 113 G CA -0.265 44.907 45.100 0.119 0.000 0.788 113 G HN 0.172 nan 8.290 nan 0.000 0.534 114 F N 3.097 123.105 119.950 0.097 0.000 2.126 114 F HA -0.189 4.339 4.527 0.002 0.000 0.299 114 F C 2.913 178.828 175.800 0.192 0.000 1.096 114 F CA 1.842 59.930 58.000 0.147 0.000 1.255 114 F CB -0.133 38.948 39.000 0.135 0.000 0.997 114 F HN 0.246 nan 8.300 nan 0.000 0.479 115 S N 0.504 116.340 115.700 0.228 0.000 2.353 115 S HA -0.287 4.184 4.470 0.002 0.000 0.222 115 S C 1.904 176.566 174.600 0.103 0.000 1.035 115 S CA 1.442 59.754 58.200 0.187 0.000 1.025 115 S CB -1.283 62.041 63.200 0.208 0.000 0.902 115 S HN 0.713 nan 8.310 nan 0.000 0.440 116 D N 1.314 121.759 120.400 0.075 0.000 2.149 116 D HA -0.048 4.593 4.640 0.002 0.000 0.201 116 D C 2.062 178.362 176.300 -0.001 0.000 0.972 116 D CA 0.963 54.988 54.000 0.042 0.000 0.835 116 D CB -0.475 40.347 40.800 0.036 0.000 0.966 116 D HN 0.435 nan 8.370 nan 0.000 0.476 117 V N 0.695 120.597 119.914 -0.020 0.000 2.427 117 V HA -0.193 3.928 4.120 0.002 0.000 0.248 117 V C 2.268 178.307 176.094 -0.092 0.000 1.051 117 V CA 1.129 63.403 62.300 -0.044 0.000 1.048 117 V CB -0.876 30.936 31.823 -0.018 0.000 0.666 117 V HN 0.055 nan 8.190 nan 0.000 0.456 118 F N 1.503 121.251 119.950 -0.338 0.000 2.134 118 F HA -0.160 4.368 4.527 0.002 0.000 0.299 118 F C 2.536 178.271 175.800 -0.107 0.000 1.097 118 F CA 1.700 59.503 58.000 -0.328 0.000 1.264 118 F CB -0.309 38.371 39.000 -0.533 0.000 1.001 118 F HN -0.015 nan 8.300 nan 0.000 0.479 119 R N 0.062 120.471 120.500 -0.151 0.000 2.115 119 R HA -0.128 4.213 4.340 0.002 0.000 0.230 119 R C 2.385 178.634 176.300 -0.085 0.000 1.111 119 R CA 1.392 57.418 56.100 -0.124 0.000 0.976 119 R CB -0.678 29.645 30.300 0.038 0.000 0.870 119 R HN 0.421 nan 8.270 nan 0.000 0.445 120 L N 1.179 122.359 121.223 -0.072 0.000 1.994 120 L HA -0.175 4.166 4.340 0.002 0.000 0.208 120 L C 2.348 179.206 176.870 -0.021 0.000 1.071 120 L CA 1.601 56.426 54.840 -0.024 0.000 0.745 120 L CB -0.306 41.737 42.059 -0.028 0.000 0.892 120 L HN 0.100 nan 8.230 nan 0.000 0.431 121 V N -3.703 116.148 119.914 -0.105 0.000 2.427 121 V HA -0.168 3.953 4.120 0.002 0.000 0.248 121 V C 2.376 178.368 176.094 -0.169 0.000 1.051 121 V CA 1.857 64.092 62.300 -0.108 0.000 1.048 121 V CB -0.781 30.985 31.823 -0.095 0.000 0.666 121 V HN 0.434 nan 8.190 nan 0.000 0.456 122 S N 0.478 115.980 115.700 -0.331 0.000 2.348 122 S HA -0.125 4.346 4.470 0.002 0.000 0.221 122 S C 1.651 176.180 174.600 -0.118 0.000 1.033 122 S CA 1.958 59.968 58.200 -0.317 0.000 1.010 122 S CB -0.675 62.225 63.200 -0.499 0.000 0.891 122 S HN 0.714 nan 8.310 nan 0.000 0.442 123 F N 3.237 123.097 119.950 -0.149 0.000 2.154 123 F HA -0.158 4.370 4.527 0.002 0.000 0.301 123 F C 1.756 177.521 175.800 -0.059 0.000 1.087 123 F CA 1.297 59.253 58.000 -0.073 0.000 1.274 123 F CB -0.343 38.631 39.000 -0.043 0.000 1.009 123 F HN 0.147 nan 8.300 nan 0.000 0.485 124 N N 0.213 118.938 118.700 0.043 0.000 2.512 124 N HA -0.108 4.633 4.740 0.002 0.000 0.183 124 N C -0.053 175.403 175.510 -0.090 0.000 1.073 124 N CA 0.622 53.662 53.050 -0.016 0.000 0.911 124 N CB -0.706 37.800 38.487 0.032 0.000 0.964 124 N HN 0.300 nan 8.380 nan 0.000 0.447 125 D N 1.034 121.364 120.400 -0.117 0.000 2.339 125 D HA 0.086 4.727 4.640 0.002 0.000 0.256 125 D C -1.747 174.465 176.300 -0.145 0.000 1.214 125 D CA -1.934 52.002 54.000 -0.107 0.000 0.877 125 D CB 1.513 42.256 40.800 -0.095 0.000 1.111 125 D HN 0.020 nan 8.370 nan 0.000 0.478 126 P HA -0.056 nan 4.420 nan 0.000 0.228 126 P C 0.648 177.878 177.300 -0.117 0.000 1.151 126 P CA 0.647 63.669 63.100 -0.129 0.000 0.770 126 P CB 0.401 32.050 31.700 -0.085 0.000 0.786 127 E N -1.227 118.916 120.200 -0.094 0.000 2.479 127 E HA 0.055 4.406 4.350 0.002 0.000 0.193 127 E C 1.423 177.973 176.600 -0.083 0.000 1.049 127 E CA 0.327 56.682 56.400 -0.074 0.000 0.870 127 E CB 0.213 29.884 29.700 -0.048 0.000 0.944 127 E HN 0.173 nan 8.360 nan 0.000 0.492 128 V N -0.044 119.798 119.914 -0.119 0.000 3.001 128 V HA 0.027 4.148 4.120 0.002 0.000 0.228 128 V C 0.970 176.959 176.094 -0.175 0.000 1.204 128 V CA 0.247 62.477 62.300 -0.116 0.000 1.247 128 V CB 0.161 31.921 31.823 -0.105 0.000 1.093 128 V HN 0.084 nan 8.190 nan 0.000 0.504 129 K N -0.087 120.117 120.400 -0.327 0.000 1.779 129 K HA -0.400 3.921 4.320 0.002 0.000 0.128 129 K C 1.544 177.971 176.600 -0.289 0.000 1.288 129 K CA 1.307 57.206 56.287 -0.646 0.000 0.398 129 K CB -1.728 30.479 32.500 -0.488 0.000 0.609 129 K HN 0.461 nan 8.250 nan 0.000 0.874 130 A N 0.803 123.600 122.820 -0.037 0.000 2.070 130 A HA 0.004 4.325 4.320 0.002 0.000 0.220 130 A C 2.214 179.870 177.584 0.121 0.000 1.159 130 A CA 2.418 54.632 52.037 0.294 0.000 0.656 130 A CB -0.671 18.504 19.000 0.293 0.000 0.800 130 A HN 0.674 nan 8.150 nan 0.000 0.453 131 A N -0.077 122.732 122.820 -0.019 0.000 2.139 131 A HA 0.092 4.413 4.320 0.002 0.000 0.221 131 A C 2.343 179.905 177.584 -0.037 0.000 1.159 131 A CA 1.835 53.819 52.037 -0.088 0.000 0.662 131 A CB -0.839 18.125 19.000 -0.059 0.000 0.796 131 A HN 1.117 nan 8.150 nan 0.000 0.463 132 A N -0.243 122.620 122.820 0.071 0.000 1.948 132 A HA -0.158 4.163 4.320 0.002 0.000 0.220 132 A C 2.004 179.694 177.584 0.176 0.000 1.177 132 A CA 1.619 53.727 52.037 0.118 0.000 0.636 132 A CB -0.923 18.205 19.000 0.213 0.000 0.815 132 A HN 1.183 nan 8.150 nan 0.000 0.449 133 Y N -1.405 118.971 120.300 0.127 0.000 2.578 133 Y HA 0.371 4.922 4.550 0.002 0.000 0.297 133 Y C 1.124 177.119 175.900 0.159 0.000 1.176 133 Y CA 0.249 58.416 58.100 0.112 0.000 1.315 133 Y CB -0.417 38.077 38.460 0.058 0.000 1.031 133 Y HN 0.132 nan 8.280 nan 0.000 0.524 134 L N 0.475 121.683 121.223 -0.025 0.000 2.611 134 L HA 0.170 4.511 4.340 0.002 0.000 0.229 134 L C 0.740 177.812 176.870 0.337 0.000 1.137 134 L CA 0.159 55.081 54.840 0.137 0.000 0.901 134 L CB -0.056 41.975 42.059 -0.046 0.000 1.098 134 L HN 0.233 nan 8.230 nan 0.000 0.456 135 T N -0.323 114.397 114.554 0.277 0.000 2.918 135 T HA 0.325 4.676 4.350 0.002 0.000 0.286 135 T C 0.448 175.280 174.700 0.220 0.000 1.026 135 T CA -0.453 61.781 62.100 0.224 0.000 1.031 135 T CB 1.509 70.545 68.868 0.280 0.000 1.046 135 T HN 0.094 nan 8.240 nan 0.000 0.479 136 K N 2.150 122.612 120.400 0.103 0.000 2.564 136 K HA 0.421 4.742 4.320 0.002 0.000 0.205 136 K C 0.347 177.030 176.600 0.139 0.000 1.053 136 K CA -0.477 55.871 56.287 0.103 0.000 1.072 136 K CB 0.766 33.248 32.500 -0.030 0.000 0.822 136 K HN 0.689 nan 8.250 nan 0.000 0.497 137 A N 1.277 124.207 122.820 0.183 0.000 2.584 137 A HA 0.127 4.448 4.320 0.002 0.000 0.239 137 A C 0.001 177.787 177.584 0.337 0.000 1.043 137 A CA 0.688 52.837 52.037 0.187 0.000 0.756 137 A CB 0.172 19.179 19.000 0.013 0.000 0.963 137 A HN 0.203 nan 8.150 nan 0.000 0.511 138 S N -0.172 115.729 115.700 0.335 0.000 2.651 138 S HA 0.871 5.342 4.470 0.002 0.000 0.279 138 S C -0.424 174.239 174.600 0.105 0.000 1.148 138 S CA 0.068 58.477 58.200 0.349 0.000 0.837 138 S CB 2.056 65.417 63.200 0.268 0.000 1.138 138 S HN 1.815 nan 8.310 nan 0.000 0.478 139 A N 0.115 122.905 122.820 -0.050 0.000 2.539 139 A HA 1.000 5.321 4.320 0.002 0.000 0.296 139 A C -0.257 176.879 177.584 -0.746 0.000 1.073 139 A CA -0.329 51.396 52.037 -0.520 0.000 0.700 139 A CB 1.650 20.104 19.000 -0.909 0.000 1.296 139 A HN 1.257 nan 8.150 nan 0.000 0.405 140 G N -0.627 107.426 108.800 -1.246 0.000 2.606 140 G HA2 0.606 4.567 3.960 0.002 0.000 0.300 140 G HA3 0.606 4.567 3.960 0.002 0.000 0.300 140 G C -1.767 172.543 174.900 -0.984 0.000 1.360 140 G CA -0.530 43.582 45.100 -1.647 0.000 0.783 140 G HN 0.774 nan 8.290 nan 0.000 0.484 141 I N 0.342 120.510 120.570 -0.670 0.000 2.498 141 I HA 0.508 4.679 4.170 0.002 0.000 0.290 141 I C -0.806 175.208 176.117 -0.172 0.000 1.032 141 I CA -0.593 60.504 61.300 -0.339 0.000 1.073 141 I CB 2.201 40.053 38.000 -0.247 0.000 1.251 141 I HN 0.205 nan 8.210 nan 0.000 0.426 142 I N 5.348 125.858 120.570 -0.100 0.000 2.468 142 I HA 0.529 4.699 4.170 0.002 0.000 0.285 142 I C 0.814 176.903 176.117 -0.047 0.000 1.039 142 I CA -0.327 60.959 61.300 -0.023 0.000 1.074 142 I CB 1.510 39.533 38.000 0.038 0.000 1.228 142 I HN 0.874 nan 8.210 nan 0.000 0.436 143 G N 6.305 115.078 108.800 -0.045 0.000 2.591 143 G HA2 -0.312 3.649 3.960 0.002 0.000 0.298 143 G HA3 -0.312 3.649 3.960 0.002 0.000 0.298 143 G C 0.445 175.301 174.900 -0.072 0.000 1.195 143 G CA 0.261 45.329 45.100 -0.052 0.000 0.989 143 G HN 0.657 nan 8.290 nan 0.000 0.551 144 K N 0.986 121.342 120.400 -0.074 0.000 2.498 144 K HA 0.242 4.563 4.320 0.002 0.000 0.207 144 K C 0.210 176.749 176.600 -0.102 0.000 1.033 144 K CA -0.010 56.223 56.287 -0.090 0.000 1.138 144 K CB 0.598 33.050 32.500 -0.079 0.000 0.860 144 K HN 0.347 nan 8.250 nan 0.000 0.490 145 K N 1.238 121.575 120.400 -0.104 0.000 2.203 145 K HA 0.405 4.726 4.320 0.002 0.000 0.251 145 K C -0.380 176.124 176.600 -0.160 0.000 0.944 145 K CA -0.875 55.340 56.287 -0.119 0.000 0.829 145 K CB 1.843 34.289 32.500 -0.089 0.000 1.125 145 K HN -0.145 nan 8.250 nan 0.000 0.430 146 I N 2.247 122.701 120.570 -0.193 0.000 2.498 146 I HA 0.353 4.524 4.170 0.002 0.000 0.301 146 I C -0.130 175.824 176.117 -0.272 0.000 0.984 146 I CA -0.940 60.184 61.300 -0.293 0.000 1.204 146 I CB 1.486 39.304 38.000 -0.304 0.000 1.362 146 I HN 0.267 nan 8.210 nan 0.000 0.471 147 V N 6.349 126.019 119.914 -0.407 0.000 2.577 147 V HA 0.399 4.520 4.120 0.002 0.000 0.303 147 V C -1.236 174.609 176.094 -0.415 0.000 1.042 147 V CA -0.713 61.470 62.300 -0.196 0.000 0.872 147 V CB 1.896 33.758 31.823 0.065 0.000 0.998 147 V HN 0.464 nan 8.190 nan 0.000 0.423 148 Y N 4.500 124.758 120.300 -0.070 0.000 2.341 148 Y HA 0.651 5.202 4.550 0.001 0.000 0.338 148 Y C -0.064 175.824 175.900 -0.019 0.000 0.965 148 Y CA -0.775 57.203 58.100 -0.204 0.000 1.108 148 Y CB 1.821 40.112 38.460 -0.282 0.000 1.180 148 Y HN 0.437 nan 8.280 nan 0.000 0.458 149 L N 5.822 127.120 121.223 0.124 0.000 2.277 149 L HA 0.505 4.846 4.340 0.002 0.000 0.284 149 L C -0.715 176.219 176.870 0.106 0.000 1.028 149 L CA -0.267 54.664 54.840 0.152 0.000 0.835 149 L CB 0.411 42.543 42.059 0.122 0.000 1.215 149 L HN 0.496 nan 8.230 nan 0.000 0.425 150 L N 3.748 125.021 121.223 0.084 0.000 2.332 150 L HA 0.635 4.976 4.340 0.002 0.000 0.269 150 L C -2.199 174.691 176.870 0.033 0.000 1.016 150 L CA -2.158 52.688 54.840 0.011 0.000 0.809 150 L CB 1.591 43.644 42.059 -0.010 0.000 1.280 150 L HN 0.257 nan 8.230 nan 0.000 0.447 151 P HA 0.033 nan 4.420 nan 0.000 0.271 151 P C 0.511 177.853 177.300 0.070 0.000 1.244 151 P CA -0.126 63.017 63.100 0.072 0.000 0.793 151 P CB 0.560 32.339 31.700 0.131 0.000 0.984 152 G N -0.147 108.694 108.800 0.068 0.000 2.448 152 G HA2 -0.133 3.828 3.960 0.002 0.000 0.218 152 G HA3 -0.133 3.828 3.960 0.002 0.000 0.218 152 G C 0.681 175.620 174.900 0.065 0.000 1.135 152 G CA 0.416 45.554 45.100 0.063 0.000 0.784 152 G HN 0.627 nan 8.290 nan 0.000 0.543 153 S N 1.237 116.982 115.700 0.074 0.000 2.525 153 S HA 0.209 4.680 4.470 0.002 0.000 0.285 153 S C -0.814 173.830 174.600 0.072 0.000 1.283 153 S CA -0.912 57.331 58.200 0.072 0.000 1.072 153 S CB 1.435 64.685 63.200 0.084 0.000 0.867 153 S HN -0.026 nan 8.310 nan 0.000 0.492 154 P HA -0.092 nan 4.420 nan 0.000 0.215 154 P C 0.853 178.186 177.300 0.055 0.000 1.153 154 P CA 1.094 64.223 63.100 0.048 0.000 0.853 154 P CB 0.082 31.802 31.700 0.034 0.000 0.788 155 D N -0.807 119.627 120.400 0.057 0.000 2.144 155 D HA -0.089 4.552 4.640 0.002 0.000 0.200 155 D C 1.968 178.329 176.300 0.102 0.000 0.978 155 D CA 1.430 55.467 54.000 0.060 0.000 0.833 155 D CB -0.503 40.323 40.800 0.043 0.000 0.961 155 D HN 0.083 nan 8.370 nan 0.000 0.470 156 A N 0.712 123.617 122.820 0.141 0.000 1.898 156 A HA -0.096 4.225 4.320 0.002 0.000 0.216 156 A C 2.537 180.275 177.584 0.257 0.000 1.181 156 A CA 0.894 53.094 52.037 0.271 0.000 0.620 156 A CB -0.638 18.547 19.000 0.308 0.000 0.819 156 A HN 0.121 nan 8.150 nan 0.000 0.442 157 V N 0.314 120.310 119.914 0.136 0.000 2.358 157 V HA -0.253 3.868 4.120 0.002 0.000 0.246 157 V C 2.539 178.677 176.094 0.072 0.000 1.047 157 V CA 2.339 64.686 62.300 0.078 0.000 1.035 157 V CB -0.602 31.252 31.823 0.051 0.000 0.658 157 V HN 0.694 nan 8.190 nan 0.000 0.452 158 K N -0.206 120.237 120.400 0.072 0.000 2.032 158 K HA -0.230 4.091 4.320 0.002 0.000 0.209 158 K C 2.194 178.842 176.600 0.081 0.000 1.048 158 K CA 1.829 58.149 56.287 0.054 0.000 0.927 158 K CB -0.271 32.254 32.500 0.041 0.000 0.712 158 K HN 0.319 nan 8.250 nan 0.000 0.441 159 L N 1.120 122.420 121.223 0.129 0.000 2.012 159 L HA -0.139 4.202 4.340 0.002 0.000 0.210 159 L C 2.281 179.289 176.870 0.231 0.000 1.073 159 L CA 2.174 57.109 54.840 0.160 0.000 0.748 159 L CB -0.782 41.379 42.059 0.169 0.000 0.891 159 L HN 0.274 nan 8.230 nan 0.000 0.431 160 A N -0.704 122.315 122.820 0.331 0.000 1.883 160 A HA -0.204 4.117 4.320 0.002 0.000 0.217 160 A C 2.303 179.953 177.584 0.111 0.000 1.186 160 A CA 2.137 54.331 52.037 0.262 0.000 0.624 160 A CB -0.937 18.076 19.000 0.022 0.000 0.822 160 A HN 0.496 nan 8.150 nan 0.000 0.444 161 L N -0.838 120.410 121.223 0.042 0.000 1.994 161 L HA -0.198 4.143 4.340 0.002 0.000 0.208 161 L C 2.694 179.570 176.870 0.009 0.000 1.071 161 L CA 1.823 56.650 54.840 -0.022 0.000 0.745 161 L CB -0.346 41.687 42.059 -0.043 0.000 0.892 161 L HN 0.357 nan 8.230 nan 0.000 0.431 162 K N -0.724 119.697 120.400 0.035 0.000 2.062 162 K HA -0.119 4.202 4.320 0.002 0.000 0.205 162 K C 2.003 178.634 176.600 0.053 0.000 1.051 162 K CA 0.943 57.252 56.287 0.036 0.000 0.941 162 K CB 0.044 32.564 32.500 0.033 0.000 0.719 162 K HN 0.217 nan 8.250 nan 0.000 0.440 163 E N 0.254 120.500 120.200 0.075 0.000 2.190 163 E HA 0.030 4.381 4.350 0.002 0.000 0.191 163 E C 1.957 178.618 176.600 0.101 0.000 0.978 163 E CA 0.763 57.211 56.400 0.079 0.000 0.839 163 E CB 0.387 30.134 29.700 0.078 0.000 0.787 163 E HN 0.263 nan 8.360 nan 0.000 0.473 164 L N -0.812 120.489 121.223 0.131 0.000 2.663 164 L HA 0.243 4.584 4.340 0.002 0.000 0.218 164 L C 2.211 179.176 176.870 0.157 0.000 1.043 164 L CA 0.133 55.084 54.840 0.184 0.000 0.876 164 L CB 0.088 42.315 42.059 0.280 0.000 1.263 164 L HN -0.039 nan 8.230 nan 0.000 0.486 165 I N 0.330 120.918 120.570 0.029 0.000 2.260 165 I HA -0.197 3.974 4.170 0.002 0.000 0.237 165 I C 2.358 178.478 176.117 0.005 0.000 1.075 165 I CA 1.105 62.319 61.300 -0.144 0.000 1.376 165 I CB -0.156 37.570 38.000 -0.458 0.000 1.107 165 I HN 0.118 nan 8.210 nan 0.000 0.420 166 L N 0.812 122.044 121.223 0.016 0.000 2.043 166 L HA -0.170 4.171 4.340 0.002 0.000 0.212 166 L C -0.186 176.756 176.870 0.120 0.000 1.075 166 L CA 1.687 56.575 54.840 0.079 0.000 0.752 166 L CB -2.039 40.057 42.059 0.061 0.000 0.891 166 L HN 0.234 nan 8.230 nan 0.000 0.432 167 P HA -0.121 nan 4.420 nan 0.000 0.218 167 P C 0.999 178.378 177.300 0.132 0.000 1.149 167 P CA 1.199 64.362 63.100 0.105 0.000 0.817 167 P CB 0.119 31.872 31.700 0.089 0.000 0.785 168 E N -1.588 118.708 120.200 0.160 0.000 2.514 168 E HA 0.076 4.427 4.350 0.002 0.000 0.215 168 E C 1.761 178.494 176.600 0.222 0.000 0.946 168 E CA 0.021 56.541 56.400 0.199 0.000 1.038 168 E CB -0.718 29.110 29.700 0.214 0.000 1.069 168 E HN 0.036 nan 8.360 nan 0.000 0.503 169 V N 1.388 121.429 119.914 0.212 0.000 2.427 169 V HA -0.115 4.006 4.120 0.002 0.000 0.248 169 V C 2.015 178.210 176.094 0.169 0.000 1.051 169 V CA 2.404 64.835 62.300 0.218 0.000 1.048 169 V CB -0.562 31.407 31.823 0.245 0.000 0.666 169 V HN 0.315 nan 8.190 nan 0.000 0.456 170 G N -1.182 107.732 108.800 0.191 0.000 2.459 170 G HA2 -0.378 3.583 3.960 0.002 0.000 0.217 170 G HA3 -0.378 3.583 3.960 0.002 0.000 0.217 170 G C 1.485 176.507 174.900 0.203 0.000 1.183 170 G CA 1.241 46.453 45.100 0.186 0.000 0.776 170 G HN 0.683 nan 8.290 nan 0.000 0.552 171 H N -0.014 119.131 119.070 0.125 0.000 2.387 171 H HA 0.036 4.593 4.556 0.002 0.000 0.299 171 H C 2.293 177.732 175.328 0.186 0.000 1.090 171 H CA 1.316 57.451 56.048 0.145 0.000 1.332 171 H CB -0.238 29.584 29.762 0.100 0.000 1.386 171 H HN 0.234 nan 8.280 nan 0.000 0.516 172 L N -0.269 120.963 121.223 0.015 0.000 2.056 172 L HA -0.090 4.251 4.340 0.002 0.000 0.207 172 L C 2.330 179.154 176.870 -0.078 0.000 1.078 172 L CA 1.246 56.044 54.840 -0.070 0.000 0.749 172 L CB -0.781 41.290 42.059 0.019 0.000 0.901 172 L HN 0.212 nan 8.230 nan 0.000 0.433 173 V N -0.838 119.067 119.914 -0.015 0.000 2.295 173 V HA -0.347 3.774 4.120 0.002 0.000 0.246 173 V C 2.307 178.387 176.094 -0.024 0.000 1.049 173 V CA 2.121 64.400 62.300 -0.036 0.000 1.024 173 V CB -1.028 30.783 31.823 -0.020 0.000 0.648 173 V HN 0.656 nan 8.190 nan 0.000 0.447 174 Y N 0.472 120.727 120.300 -0.076 0.000 2.081 174 Y HA -0.295 4.256 4.550 0.001 0.000 0.280 174 Y C 2.253 178.086 175.900 -0.111 0.000 1.163 174 Y CA 2.091 60.153 58.100 -0.063 0.000 1.135 174 Y CB -0.474 37.982 38.460 -0.007 0.000 0.970 174 Y HN 0.188 nan 8.280 nan 0.000 0.498 175 L N 0.401 121.452 121.223 -0.285 0.000 2.012 175 L HA -0.160 4.181 4.340 0.002 0.000 0.210 175 L C 2.704 179.391 176.870 -0.304 0.000 1.073 175 L CA 2.173 56.793 54.840 -0.366 0.000 0.748 175 L CB -1.245 40.628 42.059 -0.311 0.000 0.891 175 L HN 0.417 nan 8.230 nan 0.000 0.431 176 V N -2.848 116.932 119.914 -0.223 0.000 2.759 176 V HA -0.139 3.982 4.120 0.002 0.000 0.256 176 V C 2.167 178.154 176.094 -0.179 0.000 1.080 176 V CA 1.400 63.594 62.300 -0.178 0.000 1.101 176 V CB -0.893 30.838 31.823 -0.152 0.000 0.698 176 V HN 0.468 nan 8.190 nan 0.000 0.477 177 R N 0.417 120.788 120.500 -0.215 0.000 2.359 177 R HA 0.326 4.667 4.340 0.002 0.000 0.231 177 R C 1.159 177.314 176.300 -0.240 0.000 0.913 177 R CA 0.062 56.049 56.100 -0.189 0.000 1.075 177 R CB 0.143 30.356 30.300 -0.146 0.000 1.087 177 R HN 0.485 nan 8.270 nan 0.000 0.515 178 S N 0.000 115.497 115.700 -0.338 0.000 2.498 178 S HA 0.000 4.471 4.470 0.002 0.000 0.327 178 S CA 0.000 57.992 58.200 -0.346 0.000 1.107 178 S CB 0.000 62.963 63.200 -0.395 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517