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 1rxq_1_B DATA FIRST_RESID 4 DATA SEQUENCE VNLSYPIGEY KPRESISKEQ KDKWIQVLEE VPAKLKQAVE VXTDSQLDTP DATA SEQUENCE YRDGGWTVRQ VVHHLADSHX NSYIRFKLSL TEETPAIRPY DEKAWSELKD DATA SEQUENCE SKTADPSGSL ALLQELHGRW TALLRTLTDQ QFKRGFYHPD TKEIITLENA DATA SEQUENCE LGLYVWHSHH HIAHITELSR RXGWS 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.223 176.094 0.215 0.000 1.182 4 V CA 0.000 62.431 62.300 0.218 0.000 1.235 4 V CB 0.000 31.889 31.823 0.110 0.000 1.184 5 N N -0.413 118.402 118.700 0.193 0.000 2.271 5 N HA 0.209 4.952 4.740 0.005 0.000 0.267 5 N C 1.448 177.047 175.510 0.148 0.000 0.987 5 N CA 0.619 53.765 53.050 0.160 0.000 0.824 5 N CB 0.873 39.420 38.487 0.100 0.000 1.775 5 N HN 0.344 nan 8.380 nan 0.000 0.728 6 L N 1.264 122.552 121.223 0.108 0.000 2.093 6 L HA 0.049 4.392 4.340 0.005 0.000 0.208 6 L C 2.080 179.020 176.870 0.117 0.000 1.085 6 L CA 1.211 56.101 54.840 0.083 0.000 0.755 6 L CB -0.137 41.930 42.059 0.014 0.000 0.904 6 L HN 0.150 nan 8.230 nan 0.000 0.435 7 S N -2.043 113.718 115.700 0.103 0.000 2.458 7 S HA 0.013 4.486 4.470 0.005 0.000 0.223 7 S C 0.064 174.621 174.600 -0.073 0.000 1.019 7 S CA 0.468 58.667 58.200 -0.001 0.000 0.937 7 S CB 0.080 63.238 63.200 -0.069 0.000 0.788 7 S HN 0.274 nan 8.310 nan 0.000 0.511 8 Y N 1.271 121.770 120.300 0.332 0.000 2.584 8 Y HA 0.319 4.872 4.550 0.005 0.000 0.358 8 Y C -2.043 174.012 175.900 0.259 0.000 1.028 8 Y CA -2.104 56.216 58.100 0.366 0.000 1.148 8 Y CB 0.991 39.612 38.460 0.268 0.000 1.126 8 Y HN 0.107 nan 8.280 nan 0.000 0.658 9 P HA -0.132 nan 4.420 nan 0.000 0.220 9 P C 0.828 178.232 177.300 0.172 0.000 1.148 9 P CA 1.476 64.685 63.100 0.181 0.000 0.803 9 P CB 0.379 32.142 31.700 0.104 0.000 0.782 10 I N -5.701 115.006 120.570 0.229 0.000 3.856 10 I HA 0.551 4.724 4.170 0.005 0.000 0.330 10 I C 0.648 176.962 176.117 0.329 0.000 1.546 10 I CA -0.379 61.057 61.300 0.227 0.000 1.132 10 I CB 0.153 38.256 38.000 0.173 0.000 1.157 10 I HN -0.029 nan 8.210 nan 0.000 0.440 11 G N 1.653 110.667 108.800 0.357 0.000 2.642 11 G HA2 -0.215 3.748 3.960 0.005 0.000 0.231 11 G HA3 -0.215 3.748 3.960 0.005 0.000 0.231 11 G C -0.641 174.504 174.900 0.408 0.000 1.338 11 G CA -0.108 45.167 45.100 0.292 0.000 0.883 11 G HN 0.567 nan 8.290 nan 0.000 0.570 12 E N -1.559 118.666 120.200 0.042 0.000 2.264 12 E HA 0.543 4.896 4.350 0.005 0.000 0.260 12 E C -0.838 175.399 176.600 -0.605 0.000 0.961 12 E CA -0.866 55.307 56.400 -0.379 0.000 0.834 12 E CB 1.579 30.994 29.700 -0.475 0.000 1.230 12 E HN 0.568 nan 8.360 nan 0.000 0.412 13 Y N 1.657 121.167 120.300 -1.316 0.000 2.377 13 Y HA 0.131 4.691 4.550 0.016 0.000 0.330 13 Y C -0.394 175.249 175.900 -0.429 0.000 1.108 13 Y CA 0.194 57.822 58.100 -0.786 0.000 1.308 13 Y CB 0.524 38.496 38.460 -0.814 0.000 1.216 13 Y HN 0.203 nan 8.280 nan 0.000 0.518 14 K N 8.758 128.605 120.400 -0.921 0.000 2.316 14 K HA 0.411 4.734 4.320 0.005 0.000 0.267 14 K C -2.692 173.342 176.600 -0.944 0.000 1.025 14 K CA -2.153 53.712 56.287 -0.703 0.000 0.896 14 K CB 0.845 33.112 32.500 -0.388 0.000 1.124 14 K HN 0.444 nan 8.250 nan 0.000 0.451 15 P HA 0.143 nan 4.420 nan 0.000 0.269 15 P C -1.073 176.131 177.300 -0.161 0.000 1.215 15 P CA -0.339 62.595 63.100 -0.276 0.000 0.780 15 P CB 0.715 32.383 31.700 -0.054 0.000 0.898 16 R N 0.367 120.850 120.500 -0.028 0.000 2.803 16 R HA 0.218 4.561 4.340 0.005 0.000 0.276 16 R C 1.409 177.719 176.300 0.016 0.000 0.978 16 R CA -0.592 55.502 56.100 -0.011 0.000 0.939 16 R CB 0.946 31.258 30.300 0.019 0.000 1.179 16 R HN 0.461 nan 8.270 nan 0.000 0.472 17 E N -0.043 120.157 120.200 -0.001 0.000 2.110 17 E HA -0.065 4.288 4.350 0.005 0.000 0.193 17 E C -0.166 176.444 176.600 0.017 0.000 0.988 17 E CA 0.886 57.288 56.400 0.004 0.000 0.804 17 E CB 0.101 29.797 29.700 -0.007 0.000 0.745 17 E HN 0.160 nan 8.360 nan 0.000 0.458 18 S N -0.038 115.671 115.700 0.015 0.000 2.547 18 S HA 0.526 4.999 4.470 0.005 0.000 0.281 18 S C -0.873 173.731 174.600 0.006 0.000 1.118 18 S CA -0.687 57.520 58.200 0.012 0.000 0.947 18 S CB 1.426 64.624 63.200 -0.004 0.000 1.053 18 S HN 0.081 nan 8.310 nan 0.000 0.482 19 I N 2.688 123.258 120.570 -0.000 0.000 2.465 19 I HA 0.376 4.549 4.170 0.005 0.000 0.291 19 I C 0.426 176.482 176.117 -0.103 0.000 1.014 19 I CA -0.482 60.788 61.300 -0.050 0.000 1.093 19 I CB 2.197 40.207 38.000 0.018 0.000 1.267 19 I HN 0.657 nan 8.210 nan 0.000 0.431 20 S N 4.470 120.080 115.700 -0.150 0.000 2.603 20 S HA 0.215 4.688 4.470 0.005 0.000 0.268 20 S C 1.008 175.513 174.600 -0.160 0.000 1.317 20 S CA -0.475 57.645 58.200 -0.133 0.000 1.012 20 S CB 1.593 64.716 63.200 -0.127 0.000 0.926 20 S HN 0.663 nan 8.310 nan 0.000 0.539 21 K N 1.196 121.528 120.400 -0.113 0.000 2.063 21 K HA -0.135 4.188 4.320 0.005 0.000 0.208 21 K C 1.727 178.254 176.600 -0.121 0.000 1.048 21 K CA 2.118 58.342 56.287 -0.104 0.000 0.928 21 K CB -0.703 31.766 32.500 -0.052 0.000 0.713 21 K HN 0.767 nan 8.250 nan 0.000 0.442 22 E N -0.084 120.044 120.200 -0.120 0.000 2.072 22 E HA -0.181 4.172 4.350 0.005 0.000 0.191 22 E C 2.009 178.493 176.600 -0.193 0.000 0.985 22 E CA 1.300 57.627 56.400 -0.123 0.000 0.801 22 E CB -0.245 29.393 29.700 -0.103 0.000 0.750 22 E HN 0.348 nan 8.360 nan 0.000 0.452 23 Q N 1.143 120.770 119.800 -0.288 0.000 2.084 23 Q HA -0.110 4.233 4.340 0.005 0.000 0.202 23 Q C 1.655 177.336 176.000 -0.531 0.000 0.978 23 Q CA 1.709 57.200 55.803 -0.519 0.000 0.844 23 Q CB 0.023 28.358 28.738 -0.673 0.000 0.898 23 Q HN 0.127 nan 8.270 nan 0.000 0.426 24 K N -0.035 120.164 120.400 -0.336 0.000 2.026 24 K HA -0.150 4.173 4.320 0.005 0.000 0.208 24 K C 1.755 178.319 176.600 -0.061 0.000 1.048 24 K CA 1.435 57.609 56.287 -0.188 0.000 0.929 24 K CB -0.109 32.182 32.500 -0.348 0.000 0.713 24 K HN 0.275 nan 8.250 nan 0.000 0.439 25 D N 0.599 120.952 120.400 -0.078 0.000 2.117 25 D HA -0.152 4.491 4.640 0.005 0.000 0.197 25 D C 1.808 178.114 176.300 0.009 0.000 0.987 25 D CA 0.986 54.979 54.000 -0.013 0.000 0.829 25 D CB 0.018 40.806 40.800 -0.020 0.000 0.961 25 D HN 0.033 nan 8.370 nan 0.000 0.460 26 K N -0.142 120.234 120.400 -0.040 0.000 2.057 26 K HA -0.133 4.189 4.320 0.005 0.000 0.207 26 K C 2.095 178.777 176.600 0.137 0.000 1.049 26 K CA 0.716 57.004 56.287 0.002 0.000 0.931 26 K CB -0.246 32.204 32.500 -0.084 0.000 0.714 26 K HN 0.216 nan 8.250 nan 0.000 0.440 27 W N 1.273 122.569 121.300 -0.007 0.000 2.363 27 W HA -0.057 4.597 4.660 -0.010 0.000 0.296 27 W C 2.030 178.518 176.519 -0.051 0.000 1.212 27 W CA 0.420 57.755 57.345 -0.018 0.000 1.260 27 W CB -0.772 28.672 29.460 -0.028 0.000 1.131 27 W HN 0.036 nan 8.180 nan 0.000 0.530 28 I N -0.240 120.439 120.570 0.182 0.000 2.226 28 I HA -0.351 3.821 4.170 0.005 0.000 0.245 28 I C 2.558 178.708 176.117 0.056 0.000 1.100 28 I CA 1.617 62.958 61.300 0.068 0.000 1.374 28 I CB -0.676 37.374 38.000 0.083 0.000 1.057 28 I HN -0.023 nan 8.210 nan 0.000 0.413 29 Q N 0.594 120.443 119.800 0.081 0.000 2.061 29 Q HA -0.197 4.146 4.340 0.005 0.000 0.204 29 Q C 2.329 178.383 176.000 0.089 0.000 0.984 29 Q CA 2.082 57.931 55.803 0.075 0.000 0.846 29 Q CB 0.028 28.809 28.738 0.071 0.000 0.902 29 Q HN 0.326 nan 8.270 nan 0.000 0.421 30 V N 0.651 120.640 119.914 0.125 0.000 2.343 30 V HA -0.252 3.871 4.120 0.005 0.000 0.247 30 V C 2.219 178.368 176.094 0.092 0.000 1.051 30 V CA 1.506 63.892 62.300 0.142 0.000 1.036 30 V CB -0.528 31.428 31.823 0.222 0.000 0.654 30 V HN 0.410 nan 8.190 nan 0.000 0.451 31 L N 0.238 121.486 121.223 0.041 0.000 2.083 31 L HA -0.159 4.184 4.340 0.005 0.000 0.209 31 L C 2.406 179.381 176.870 0.175 0.000 1.083 31 L CA 2.198 57.054 54.840 0.026 0.000 0.752 31 L CB -0.575 41.341 42.059 -0.239 0.000 0.899 31 L HN 0.451 nan 8.230 nan 0.000 0.433 32 E N -0.933 119.325 120.200 0.096 0.000 2.150 32 E HA -0.193 4.159 4.350 0.005 0.000 0.193 32 E C 1.485 178.143 176.600 0.096 0.000 0.985 32 E CA 1.122 57.591 56.400 0.114 0.000 0.814 32 E CB 0.147 29.890 29.700 0.073 0.000 0.752 32 E HN 0.478 nan 8.360 nan 0.000 0.466 33 E N -0.108 120.140 120.200 0.079 0.000 2.447 33 E HA -0.021 4.332 4.350 0.005 0.000 0.195 33 E C 2.080 178.699 176.600 0.032 0.000 1.028 33 E CA 0.100 56.532 56.400 0.053 0.000 0.876 33 E CB 0.113 29.851 29.700 0.063 0.000 0.885 33 E HN 0.143 nan 8.360 nan 0.000 0.500 34 V N 2.235 122.168 119.914 0.032 0.000 2.278 34 V HA -0.237 3.886 4.120 0.005 0.000 0.251 34 V C -0.697 175.337 176.094 -0.099 0.000 1.062 34 V CA 2.360 64.653 62.300 -0.013 0.000 1.038 34 V CB -1.326 30.494 31.823 -0.005 0.000 0.646 34 V HN 0.196 nan 8.190 nan 0.000 0.447 35 P HA -0.138 nan 4.420 nan 0.000 0.216 35 P C 1.610 178.858 177.300 -0.086 0.000 1.150 35 P CA 1.913 64.903 63.100 -0.182 0.000 0.837 35 P CB -0.161 31.416 31.700 -0.206 0.000 0.786 36 A N -0.017 122.774 122.820 -0.048 0.000 1.930 36 A HA -0.201 4.122 4.320 0.005 0.000 0.217 36 A C 2.094 179.668 177.584 -0.017 0.000 1.175 36 A CA 1.516 53.538 52.037 -0.024 0.000 0.627 36 A CB -0.941 18.055 19.000 -0.006 0.000 0.815 36 A HN 0.124 nan 8.150 nan 0.000 0.443 37 K N -0.856 119.538 120.400 -0.009 0.000 2.057 37 K HA -0.119 4.204 4.320 0.005 0.000 0.207 37 K C 1.937 178.529 176.600 -0.012 0.000 1.049 37 K CA 1.367 57.655 56.287 0.001 0.000 0.931 37 K CB -0.442 32.075 32.500 0.028 0.000 0.714 37 K HN 0.407 nan 8.250 nan 0.000 0.440 38 L N 2.181 123.384 121.223 -0.032 0.000 2.017 38 L HA -0.189 4.154 4.340 0.005 0.000 0.208 38 L C 2.345 179.190 176.870 -0.043 0.000 1.073 38 L CA 1.843 56.655 54.840 -0.047 0.000 0.745 38 L CB -0.431 41.580 42.059 -0.080 0.000 0.894 38 L HN 0.044 nan 8.230 nan 0.000 0.432 39 K N -0.937 119.436 120.400 -0.044 0.000 2.063 39 K HA -0.285 4.038 4.320 0.005 0.000 0.208 39 K C 2.247 178.833 176.600 -0.023 0.000 1.048 39 K CA 1.872 58.137 56.287 -0.037 0.000 0.928 39 K CB -0.214 32.265 32.500 -0.036 0.000 0.713 39 K HN 0.455 nan 8.250 nan 0.000 0.442 40 Q N -0.068 119.723 119.800 -0.015 0.000 2.096 40 Q HA -0.212 4.131 4.340 0.005 0.000 0.208 40 Q C 1.857 177.858 176.000 0.002 0.000 0.993 40 Q CA 2.383 58.183 55.803 -0.005 0.000 0.862 40 Q CB -0.244 28.494 28.738 0.000 0.000 0.915 40 Q HN 0.490 nan 8.270 nan 0.000 0.416 41 A N -1.103 121.719 122.820 0.003 0.000 1.968 41 A HA -0.057 4.266 4.320 0.005 0.000 0.217 41 A C 2.024 179.621 177.584 0.022 0.000 1.169 41 A CA 1.351 53.399 52.037 0.019 0.000 0.638 41 A CB -0.064 18.946 19.000 0.016 0.000 0.812 41 A HN 0.292 nan 8.150 nan 0.000 0.446 42 V N -0.742 119.170 119.914 -0.002 0.000 3.307 42 V HA -0.047 4.076 4.120 0.005 0.000 0.253 42 V C 2.099 178.177 176.094 -0.026 0.000 1.149 42 V CA 1.094 63.386 62.300 -0.013 0.000 1.112 42 V CB -0.190 31.610 31.823 -0.038 0.000 0.777 42 V HN 0.605 nan 8.190 nan 0.000 0.464 43 E N 0.483 120.670 120.200 -0.023 0.000 2.160 43 E HA -0.167 4.186 4.350 0.005 0.000 0.195 43 E C 1.055 177.637 176.600 -0.030 0.000 0.991 43 E CA 1.386 57.770 56.400 -0.026 0.000 0.810 43 E CB 0.130 29.819 29.700 -0.018 0.000 0.742 43 E HN 0.630 nan 8.360 nan 0.000 0.466 47 D N 1.004 121.340 120.400 -0.107 0.000 2.123 47 D HA -0.129 4.514 4.640 0.005 0.000 0.196 47 D C 2.397 178.650 176.300 -0.079 0.000 0.992 47 D CA 2.238 56.193 54.000 -0.075 0.000 0.833 47 D CB -0.292 40.479 40.800 -0.048 0.000 0.954 47 D HN 0.717 nan 8.370 nan 0.000 0.455 48 S N 0.280 115.920 115.700 -0.100 0.000 2.382 48 S HA -0.204 4.269 4.470 0.005 0.000 0.228 48 S C 1.926 176.462 174.600 -0.105 0.000 1.027 48 S CA 0.927 59.079 58.200 -0.080 0.000 0.991 48 S CB -0.377 62.778 63.200 -0.076 0.000 0.823 48 S HN 0.286 nan 8.310 nan 0.000 0.469 49 Q N 0.837 120.477 119.800 -0.268 0.000 2.079 49 Q HA 0.155 4.498 4.340 0.005 0.000 0.200 49 Q C 2.294 178.233 176.000 -0.102 0.000 0.974 49 Q CA 1.351 56.899 55.803 -0.425 0.000 0.840 49 Q CB -0.439 27.706 28.738 -0.987 0.000 0.898 49 Q HN 0.530 nan 8.270 nan 0.000 0.430 50 L N 0.720 121.890 121.223 -0.089 0.000 2.127 50 L HA -0.187 4.156 4.340 0.005 0.000 0.211 50 L C 0.927 177.820 176.870 0.039 0.000 1.089 50 L CA 0.741 55.574 54.840 -0.012 0.000 0.757 50 L CB -0.108 41.931 42.059 -0.033 0.000 0.899 50 L HN 0.184 nan 8.230 nan 0.000 0.434 51 D N -0.892 119.529 120.400 0.035 0.000 2.358 51 D HA 0.063 4.706 4.640 0.005 0.000 0.224 51 D C 0.220 176.576 176.300 0.093 0.000 1.123 51 D CA 0.254 54.289 54.000 0.059 0.000 0.833 51 D CB 0.327 41.149 40.800 0.036 0.000 0.946 51 D HN 0.110 nan 8.370 nan 0.000 0.505 52 T N 2.413 117.052 114.554 0.142 0.000 2.771 52 T HA 0.286 4.639 4.350 0.005 0.000 0.291 52 T C -2.444 172.360 174.700 0.173 0.000 0.954 52 T CA -1.489 60.726 62.100 0.191 0.000 1.045 52 T CB 1.804 70.892 68.868 0.366 0.000 0.917 52 T HN -0.109 nan 8.240 nan 0.000 0.484 53 P HA 0.000 nan 4.420 nan 0.000 0.264 53 P C 0.285 177.611 177.300 0.043 0.000 1.183 53 P CA -0.076 63.055 63.100 0.052 0.000 0.763 53 P CB 0.180 31.861 31.700 -0.032 0.000 0.807 54 Y N 4.105 124.409 120.300 0.007 0.000 2.509 54 Y HA 0.052 4.604 4.550 0.005 0.000 0.293 54 Y C 0.773 176.609 175.900 -0.107 0.000 1.133 54 Y CA 0.116 58.188 58.100 -0.047 0.000 1.283 54 Y CB 0.010 38.425 38.460 -0.075 0.000 1.001 54 Y HN 0.285 nan 8.280 nan 0.000 0.555 55 R N -0.900 119.279 120.500 -0.536 0.000 2.766 55 R HA 0.247 4.590 4.340 0.005 0.000 0.270 55 R C -1.660 174.444 176.300 -0.326 0.000 1.035 55 R CA -0.876 54.988 56.100 -0.393 0.000 0.911 55 R CB 0.280 30.295 30.300 -0.476 0.000 1.243 55 R HN -0.092 nan 8.270 nan 0.000 0.460 56 D N 0.032 120.306 120.400 -0.210 0.000 2.434 56 D HA 0.201 4.843 4.640 0.005 0.000 0.252 56 D C 1.040 177.229 176.300 -0.186 0.000 1.185 56 D CA 2.308 56.215 54.000 -0.155 0.000 0.886 56 D CB 0.755 41.494 40.800 -0.102 0.000 1.148 56 D HN 0.775 nan 8.370 nan 0.000 0.483 57 G N 2.462 111.169 108.800 -0.155 0.000 2.179 57 G HA2 -0.166 3.797 3.960 0.005 0.000 0.260 57 G HA3 -0.166 3.797 3.960 0.005 0.000 0.260 57 G C 0.666 175.435 174.900 -0.219 0.000 0.977 57 G CA 0.275 45.288 45.100 -0.146 0.000 0.641 57 G HN 0.850 nan 8.290 nan 0.000 0.533 58 G N -1.688 106.904 108.800 -0.346 0.000 2.511 58 G HA2 0.491 4.454 3.960 0.005 0.000 0.316 58 G HA3 0.491 4.454 3.960 0.005 0.000 0.316 58 G C 0.245 175.048 174.900 -0.161 0.000 1.210 58 G CA -0.676 44.114 45.100 -0.518 0.000 0.969 58 G HN 0.215 nan 8.290 nan 0.000 0.492 59 W N 0.496 121.748 121.300 -0.080 0.000 2.148 59 W HA 0.301 4.964 4.660 0.005 0.000 0.347 59 W C 1.370 177.956 176.519 0.111 0.000 1.288 59 W CA -0.568 56.821 57.345 0.072 0.000 1.252 59 W CB -0.033 29.521 29.460 0.156 0.000 1.156 59 W HN 0.618 nan 8.180 nan 0.000 0.580 60 T N -1.673 113.074 114.554 0.321 0.000 2.813 60 T HA 0.157 4.510 4.350 0.005 0.000 0.297 60 T C 1.037 175.872 174.700 0.225 0.000 1.036 60 T CA -0.713 61.520 62.100 0.221 0.000 1.044 60 T CB 0.818 69.768 68.868 0.138 0.000 0.993 60 T HN 0.177 nan 8.240 nan 0.000 0.535 61 V N 1.262 121.284 119.914 0.180 0.000 2.392 61 V HA -0.139 3.984 4.120 0.005 0.000 0.249 61 V C 3.012 179.120 176.094 0.024 0.000 1.059 61 V CA 2.157 64.532 62.300 0.125 0.000 1.051 61 V CB -1.042 30.858 31.823 0.127 0.000 0.658 61 V HN 0.919 nan 8.190 nan 0.000 0.455 62 R N -0.213 120.293 120.500 0.010 0.000 2.083 62 R HA -0.222 4.121 4.340 0.005 0.000 0.237 62 R C 2.423 178.664 176.300 -0.097 0.000 1.137 62 R CA 2.037 58.095 56.100 -0.070 0.000 0.951 62 R CB -0.229 30.080 30.300 0.015 0.000 0.851 62 R HN 0.593 nan 8.270 nan 0.000 0.434 63 Q N -0.369 119.423 119.800 -0.013 0.000 2.124 63 Q HA -0.131 4.211 4.340 0.005 0.000 0.202 63 Q C 2.155 178.050 176.000 -0.174 0.000 0.977 63 Q CA 1.694 57.432 55.803 -0.109 0.000 0.850 63 Q CB 0.048 28.647 28.738 -0.232 0.000 0.901 63 Q HN 0.216 nan 8.270 nan 0.000 0.429 64 V N 0.125 120.013 119.914 -0.044 0.000 2.343 64 V HA -0.238 3.885 4.120 0.005 0.000 0.247 64 V C 2.202 178.220 176.094 -0.127 0.000 1.051 64 V CA 1.415 63.687 62.300 -0.047 0.000 1.036 64 V CB -0.437 31.396 31.823 0.015 0.000 0.654 64 V HN 0.196 nan 8.190 nan 0.000 0.451 65 V N -0.436 119.369 119.914 -0.181 0.000 2.295 65 V HA -0.257 3.866 4.120 0.005 0.000 0.246 65 V C 2.434 178.389 176.094 -0.232 0.000 1.049 65 V CA 2.065 64.215 62.300 -0.251 0.000 1.024 65 V CB -0.881 30.731 31.823 -0.353 0.000 0.648 65 V HN 0.608 nan 8.190 nan 0.000 0.447 66 H N -0.955 118.074 119.070 -0.068 0.000 2.423 66 H HA -0.143 4.417 4.556 0.005 0.000 0.297 66 H C 2.312 177.620 175.328 -0.033 0.000 1.075 66 H CA 1.903 57.917 56.048 -0.056 0.000 1.342 66 H CB -0.448 29.278 29.762 -0.060 0.000 1.395 66 H HN 0.667 nan 8.280 nan 0.000 0.530 67 H N 0.904 119.930 119.070 -0.073 0.000 2.353 67 H HA -0.064 4.495 4.556 0.004 0.000 0.300 67 H C 2.319 177.665 175.328 0.030 0.000 1.090 67 H CA 1.283 57.294 56.048 -0.062 0.000 1.327 67 H CB -0.381 29.239 29.762 -0.236 0.000 1.383 67 H HN 0.151 nan 8.280 nan 0.000 0.508 68 L N -0.212 120.899 121.223 -0.186 0.000 2.042 68 L HA -0.188 4.155 4.340 0.005 0.000 0.210 68 L C 2.861 179.568 176.870 -0.271 0.000 1.076 68 L CA 1.146 55.795 54.840 -0.317 0.000 0.749 68 L CB -0.689 41.179 42.059 -0.318 0.000 0.893 68 L HN 0.505 nan 8.230 nan 0.000 0.432 69 A N -0.198 122.550 122.820 -0.120 0.000 1.877 69 A HA -0.241 4.082 4.320 0.005 0.000 0.216 69 A C 1.937 179.519 177.584 -0.003 0.000 1.186 69 A CA 2.051 54.069 52.037 -0.031 0.000 0.620 69 A CB -0.595 18.415 19.000 0.017 0.000 0.822 69 A HN 0.364 nan 8.150 nan 0.000 0.443 70 D N -0.570 119.840 120.400 0.016 0.000 2.117 70 D HA -0.117 4.526 4.640 0.005 0.000 0.197 70 D C 2.287 178.502 176.300 -0.140 0.000 0.987 70 D CA 1.629 55.653 54.000 0.039 0.000 0.829 70 D CB -0.465 40.479 40.800 0.239 0.000 0.961 70 D HN 0.416 nan 8.370 nan 0.000 0.460 71 S N -0.657 114.977 115.700 -0.109 0.000 2.356 71 S HA -0.117 4.356 4.470 0.005 0.000 0.223 71 S C 1.014 175.713 174.600 0.165 0.000 1.032 71 S CA 0.793 59.025 58.200 0.053 0.000 1.005 71 S CB -0.258 63.060 63.200 0.196 0.000 0.867 71 S HN 0.337 nan 8.310 nan 0.000 0.449 75 S N 0.445 115.921 115.700 -0.373 0.000 2.368 75 S HA -0.115 4.358 4.470 0.005 0.000 0.225 75 S C 1.814 176.093 174.600 -0.534 0.000 1.030 75 S CA 1.321 59.202 58.200 -0.532 0.000 0.999 75 S CB -0.270 62.269 63.200 -1.101 0.000 0.844 75 S HN 0.436 nan 8.310 nan 0.000 0.459 76 Y N 1.801 121.503 120.300 -0.996 0.000 2.165 76 Y HA -0.118 4.434 4.550 0.004 0.000 0.286 76 Y C 1.934 177.570 175.900 -0.439 0.000 1.155 76 Y CA 1.700 59.201 58.100 -0.998 0.000 1.164 76 Y CB -0.309 37.547 38.460 -1.007 0.000 0.978 76 Y HN 0.241 nan 8.280 nan 0.000 0.513 77 I N 0.662 121.081 120.570 -0.253 0.000 2.226 77 I HA -0.291 3.882 4.170 0.005 0.000 0.245 77 I C 2.373 178.331 176.117 -0.264 0.000 1.100 77 I CA 1.561 62.728 61.300 -0.221 0.000 1.374 77 I CB -1.286 36.637 38.000 -0.128 0.000 1.057 77 I HN 0.311 nan 8.210 nan 0.000 0.413 78 R N -0.425 119.890 120.500 -0.308 0.000 2.096 78 R HA -0.162 4.181 4.340 0.005 0.000 0.235 78 R C 2.336 178.402 176.300 -0.390 0.000 1.127 78 R CA 1.218 57.036 56.100 -0.470 0.000 0.968 78 R CB -0.399 29.429 30.300 -0.787 0.000 0.861 78 R HN 0.177 nan 8.270 nan 0.000 0.440 79 F N 1.359 121.073 119.950 -0.394 0.000 2.102 79 F HA -0.168 4.360 4.527 0.002 0.000 0.298 79 F C 2.252 177.901 175.800 -0.252 0.000 1.105 79 F CA 1.506 59.366 58.000 -0.232 0.000 1.239 79 F CB -0.097 38.787 39.000 -0.193 0.000 0.991 79 F HN -0.117 nan 8.300 nan 0.000 0.474 80 K N -0.025 120.266 120.400 -0.180 0.000 2.155 80 K HA -0.095 4.228 4.320 0.005 0.000 0.203 80 K C 2.082 178.603 176.600 -0.132 0.000 1.052 80 K CA 0.977 57.149 56.287 -0.193 0.000 0.948 80 K CB -0.409 31.916 32.500 -0.292 0.000 0.728 80 K HN 0.295 nan 8.250 nan 0.000 0.448 81 L N 0.769 121.905 121.223 -0.145 0.000 2.042 81 L HA -0.210 4.133 4.340 0.005 0.000 0.210 81 L C 2.341 179.169 176.870 -0.070 0.000 1.076 81 L CA 1.212 55.989 54.840 -0.106 0.000 0.749 81 L CB -0.460 41.521 42.059 -0.130 0.000 0.893 81 L HN 0.104 nan 8.230 nan 0.000 0.432 82 S N -0.099 115.553 115.700 -0.079 0.000 2.402 82 S HA -0.076 4.396 4.470 0.005 0.000 0.229 82 S C 1.889 176.477 174.600 -0.021 0.000 1.021 82 S CA 1.028 59.220 58.200 -0.013 0.000 0.974 82 S CB -0.163 63.047 63.200 0.016 0.000 0.800 82 S HN 0.312 nan 8.310 nan 0.000 0.484 83 L N 1.139 122.336 121.223 -0.044 0.000 2.418 83 L HA 0.027 4.370 4.340 0.005 0.000 0.218 83 L C 2.182 179.033 176.870 -0.031 0.000 1.125 83 L CA 1.192 56.008 54.840 -0.039 0.000 0.835 83 L CB -0.404 41.626 42.059 -0.049 0.000 0.953 83 L HN 0.434 nan 8.230 nan 0.000 0.454 84 T N -5.241 109.293 114.554 -0.033 0.000 3.040 84 T HA 0.274 4.627 4.350 0.005 0.000 0.266 84 T C 0.451 175.140 174.700 -0.018 0.000 1.005 84 T CA -0.349 61.735 62.100 -0.027 0.000 0.906 84 T CB 0.438 69.285 68.868 -0.035 0.000 1.082 84 T HN 0.139 nan 8.240 nan 0.000 0.531 85 E N 1.010 121.203 120.200 -0.013 0.000 2.369 85 E HA 0.395 4.748 4.350 0.005 0.000 0.270 85 E C -1.148 175.456 176.600 0.006 0.000 0.909 85 E CA -0.977 55.421 56.400 -0.003 0.000 0.775 85 E CB 1.564 31.263 29.700 -0.001 0.000 1.270 85 E HN 0.109 nan 8.360 nan 0.000 0.445 86 E N 1.452 121.657 120.200 0.008 0.000 2.052 86 E HA 0.111 4.464 4.350 0.005 0.000 0.283 86 E C -0.697 175.916 176.600 0.020 0.000 1.071 86 E CA -0.104 56.302 56.400 0.010 0.000 0.851 86 E CB 0.676 30.377 29.700 0.002 0.000 1.066 86 E HN 0.530 nan 8.360 nan 0.000 0.396 87 T N 3.431 118.007 114.554 0.037 0.000 3.287 87 T HA -0.130 4.222 4.350 0.005 0.000 0.428 87 T C -2.120 172.637 174.700 0.094 0.000 0.770 87 T CA -0.035 62.105 62.100 0.067 0.000 2.165 87 T CB -1.257 67.629 68.868 0.030 0.000 1.677 87 T HN 0.379 nan 8.240 nan 0.000 0.633 88 P HA 0.440 nan 4.420 nan 0.000 0.271 88 P C -0.143 177.267 177.300 0.184 0.000 1.218 88 P CA -0.409 62.752 63.100 0.102 0.000 0.780 88 P CB 0.688 32.419 31.700 0.052 0.000 0.901 89 A N 3.721 126.648 122.820 0.178 0.000 2.409 89 A HA 0.419 4.742 4.320 0.005 0.000 0.267 89 A C 0.696 178.319 177.584 0.065 0.000 1.127 89 A CA -0.474 51.690 52.037 0.211 0.000 0.795 89 A CB -0.719 18.422 19.000 0.234 0.000 1.061 89 A HN 0.535 nan 8.150 nan 0.000 0.502 90 I N -0.112 120.463 120.570 0.008 0.000 3.244 90 I HA 0.737 4.910 4.170 0.005 0.000 0.314 90 I C 0.368 176.410 176.117 -0.125 0.000 1.043 90 I CA -1.169 60.076 61.300 -0.092 0.000 1.099 90 I CB 0.442 38.337 38.000 -0.174 0.000 1.449 90 I HN 0.476 nan 8.210 nan 0.000 0.625 91 R N 2.214 122.654 120.500 -0.101 0.000 2.215 91 R HA 0.600 4.943 4.340 0.005 0.000 0.337 91 R C -2.659 173.619 176.300 -0.036 0.000 1.010 91 R CA -2.352 53.714 56.100 -0.056 0.000 0.871 91 R CB -0.050 30.249 30.300 -0.001 0.000 1.134 91 R HN 0.546 nan 8.270 nan 0.000 0.477 92 P HA 0.093 nan 4.420 nan 0.000 0.270 92 P C -1.403 175.964 177.300 0.112 0.000 1.223 92 P CA 0.091 63.180 63.100 -0.018 0.000 0.785 92 P CB 0.208 31.875 31.700 -0.055 0.000 0.923 93 Y N -1.795 118.462 120.300 -0.072 0.000 2.553 93 Y HA 0.544 5.096 4.550 0.004 0.000 0.347 93 Y C -0.769 175.040 175.900 -0.152 0.000 1.019 93 Y CA -1.669 56.337 58.100 -0.156 0.000 1.032 93 Y CB 0.961 39.090 38.460 -0.553 0.000 1.284 93 Y HN 0.120 nan 8.280 nan 0.000 0.466 94 D N 2.820 123.159 120.400 -0.102 0.000 2.453 94 D HA 0.054 4.697 4.640 0.005 0.000 0.223 94 D C 0.866 177.123 176.300 -0.072 0.000 1.183 94 D CA 0.033 54.006 54.000 -0.045 0.000 0.933 94 D CB 0.513 41.420 40.800 0.179 0.000 1.038 94 D HN 0.905 nan 8.370 nan 0.000 0.513 95 E N 2.701 122.745 120.200 -0.260 0.000 2.153 95 E HA -0.226 4.127 4.350 0.005 0.000 0.194 95 E C 1.081 177.912 176.600 0.386 0.000 0.988 95 E CA 0.858 57.301 56.400 0.072 0.000 0.811 95 E CB 0.066 29.885 29.700 0.198 0.000 0.746 95 E HN 0.305 nan 8.360 nan 0.000 0.466 96 K N 0.731 121.348 120.400 0.363 0.000 2.025 96 K HA -0.061 4.262 4.320 0.005 0.000 0.207 96 K C 2.358 179.174 176.600 0.360 0.000 1.049 96 K CA 1.229 57.788 56.287 0.453 0.000 0.933 96 K CB -0.203 32.477 32.500 0.300 0.000 0.714 96 K HN 0.224 nan 8.250 nan 0.000 0.438 97 A N 0.716 123.728 122.820 0.320 0.000 1.898 97 A HA -0.159 4.164 4.320 0.005 0.000 0.216 97 A C 1.666 179.475 177.584 0.374 0.000 1.181 97 A CA 1.148 53.370 52.037 0.308 0.000 0.620 97 A CB -0.801 18.379 19.000 0.300 0.000 0.819 97 A HN 0.369 nan 8.150 nan 0.000 0.442 98 W N 0.620 122.012 121.300 0.153 0.000 2.338 98 W HA -0.076 4.588 4.660 0.007 0.000 0.304 98 W C 2.610 179.139 176.519 0.017 0.000 1.212 98 W CA 1.326 58.739 57.345 0.112 0.000 1.264 98 W CB -1.038 28.544 29.460 0.204 0.000 1.142 98 W HN 0.279 nan 8.180 nan 0.000 0.512 99 S N -0.333 115.481 115.700 0.190 0.000 2.481 99 S HA -0.085 4.388 4.470 0.005 0.000 0.231 99 S C 1.383 175.957 174.600 -0.044 0.000 0.996 99 S CA 0.875 58.999 58.200 -0.126 0.000 0.942 99 S CB -0.124 62.653 63.200 -0.705 0.000 0.768 99 S HN 0.198 nan 8.310 nan 0.000 0.520 100 E N 0.889 121.136 120.200 0.079 0.000 2.478 100 E HA 0.179 4.532 4.350 0.005 0.000 0.194 100 E C 0.227 176.850 176.600 0.038 0.000 1.045 100 E CA -0.065 56.379 56.400 0.074 0.000 0.868 100 E CB -0.110 29.661 29.700 0.118 0.000 0.885 100 E HN 0.496 nan 8.360 nan 0.000 0.505 101 L N 1.650 122.885 121.223 0.020 0.000 2.485 101 L HA -0.017 4.326 4.340 0.005 0.000 0.275 101 L C 1.976 178.823 176.870 -0.039 0.000 1.207 101 L CA 0.135 54.960 54.840 -0.025 0.000 0.855 101 L CB 0.452 42.467 42.059 -0.073 0.000 1.114 101 L HN -0.039 nan 8.230 nan 0.000 0.485 102 K N 1.921 122.296 120.400 -0.041 0.000 2.089 102 K HA -0.284 4.039 4.320 0.005 0.000 0.210 102 K C 1.419 177.979 176.600 -0.066 0.000 1.048 102 K CA 2.474 58.736 56.287 -0.041 0.000 0.926 102 K CB -0.017 32.459 32.500 -0.039 0.000 0.714 102 K HN 0.806 nan 8.250 nan 0.000 0.448 103 D N -0.347 119.993 120.400 -0.101 0.000 2.123 103 D HA -0.110 4.533 4.640 0.005 0.000 0.196 103 D C 1.534 177.703 176.300 -0.218 0.000 0.992 103 D CA 1.685 55.592 54.000 -0.155 0.000 0.833 103 D CB 0.047 40.739 40.800 -0.180 0.000 0.954 103 D HN 0.186 nan 8.370 nan 0.000 0.455 104 S N -0.505 115.094 115.700 -0.169 0.000 2.423 104 S HA -0.059 4.414 4.470 0.005 0.000 0.231 104 S C 1.670 176.273 174.600 0.004 0.000 1.014 104 S CA 0.655 58.778 58.200 -0.129 0.000 0.965 104 S CB -0.097 63.064 63.200 -0.065 0.000 0.785 104 S HN 0.336 nan 8.310 nan 0.000 0.495 105 K N 0.705 121.095 120.400 -0.016 0.000 2.361 105 K HA 0.052 4.375 4.320 0.005 0.000 0.196 105 K C 1.862 178.481 176.600 0.031 0.000 1.039 105 K CA 1.355 57.654 56.287 0.020 0.000 1.001 105 K CB 0.109 32.616 32.500 0.012 0.000 0.795 105 K HN 0.541 nan 8.250 nan 0.000 0.495 106 T N -3.108 111.450 114.554 0.006 0.000 2.966 106 T HA 0.288 4.641 4.350 0.005 0.000 0.254 106 T C 0.741 175.452 174.700 0.018 0.000 0.961 106 T CA -0.274 61.831 62.100 0.009 0.000 0.915 106 T CB 0.227 69.087 68.868 -0.013 0.000 1.186 106 T HN 0.029 nan 8.240 nan 0.000 0.505 107 A N 1.970 124.777 122.820 -0.022 0.000 2.498 107 A HA 0.412 4.735 4.320 0.005 0.000 0.239 107 A C 0.103 177.785 177.584 0.162 0.000 1.068 107 A CA -0.144 51.884 52.037 -0.017 0.000 0.766 107 A CB -0.482 18.372 19.000 -0.243 0.000 1.003 107 A HN 0.582 nan 8.150 nan 0.000 0.497 108 D N 1.844 122.298 120.400 0.090 0.000 2.472 108 D HA 0.212 4.855 4.640 0.005 0.000 0.237 108 D C -1.439 174.941 176.300 0.133 0.000 1.141 108 D CA -0.791 53.259 54.000 0.083 0.000 0.875 108 D CB 0.768 41.586 40.800 0.030 0.000 1.192 108 D HN 0.219 nan 8.370 nan 0.000 0.450 109 P HA -0.133 nan 4.420 nan 0.000 0.225 109 P C 1.137 178.427 177.300 -0.017 0.000 1.148 109 P CA 0.778 63.829 63.100 -0.081 0.000 0.779 109 P CB -0.062 31.554 31.700 -0.139 0.000 0.780 110 S N -0.439 115.263 115.700 0.004 0.000 2.365 110 S HA -0.172 4.301 4.470 0.005 0.000 0.225 110 S C 2.338 176.941 174.600 0.006 0.000 1.039 110 S CA 1.615 59.812 58.200 -0.004 0.000 1.033 110 S CB -2.049 61.148 63.200 -0.005 0.000 0.887 110 S HN 0.230 nan 8.310 nan 0.000 0.447 111 G N 1.005 109.822 108.800 0.030 0.000 2.418 111 G HA2 -0.140 3.823 3.960 0.005 0.000 0.217 111 G HA3 -0.140 3.823 3.960 0.005 0.000 0.217 111 G C 1.633 176.551 174.900 0.030 0.000 1.158 111 G CA 1.034 46.149 45.100 0.024 0.000 0.771 111 G HN 0.586 nan 8.290 nan 0.000 0.545 112 S N 0.268 116.011 115.700 0.072 0.000 2.383 112 S HA 0.042 4.515 4.470 0.005 0.000 0.227 112 S C 2.315 176.908 174.600 -0.012 0.000 1.026 112 S CA 0.587 58.822 58.200 0.059 0.000 0.981 112 S CB -0.186 63.095 63.200 0.134 0.000 0.818 112 S HN 0.316 nan 8.310 nan 0.000 0.472 113 L N 1.040 122.241 121.223 -0.036 0.000 2.046 113 L HA -0.143 4.200 4.340 0.005 0.000 0.208 113 L C 2.750 179.596 176.870 -0.039 0.000 1.077 113 L CA 1.317 56.124 54.840 -0.054 0.000 0.747 113 L CB -0.625 41.401 42.059 -0.054 0.000 0.896 113 L HN 0.320 nan 8.230 nan 0.000 0.432 114 A N -0.248 122.558 122.820 -0.023 0.000 1.929 114 A HA -0.176 4.147 4.320 0.005 0.000 0.216 114 A C 2.182 179.758 177.584 -0.014 0.000 1.176 114 A CA 1.319 53.346 52.037 -0.018 0.000 0.628 114 A CB -0.581 18.411 19.000 -0.013 0.000 0.816 114 A HN 0.312 nan 8.150 nan 0.000 0.444 115 L N -0.287 120.929 121.223 -0.012 0.000 2.017 115 L HA -0.104 4.239 4.340 0.005 0.000 0.208 115 L C 2.212 179.084 176.870 0.003 0.000 1.073 115 L CA 1.633 56.465 54.840 -0.012 0.000 0.745 115 L CB -0.476 41.576 42.059 -0.012 0.000 0.894 115 L HN 0.385 nan 8.230 nan 0.000 0.432 116 L N -0.663 120.561 121.223 0.002 0.000 2.042 116 L HA -0.266 4.077 4.340 0.005 0.000 0.210 116 L C 2.653 179.543 176.870 0.033 0.000 1.076 116 L CA 1.981 56.838 54.840 0.028 0.000 0.749 116 L CB -0.454 41.557 42.059 -0.079 0.000 0.893 116 L HN 0.514 nan 8.230 nan 0.000 0.432 117 Q N 0.218 120.010 119.800 -0.014 0.000 2.061 117 Q HA -0.245 4.098 4.340 0.005 0.000 0.204 117 Q C 1.945 177.977 176.000 0.054 0.000 0.984 117 Q CA 1.905 57.710 55.803 0.004 0.000 0.846 117 Q CB -0.063 28.669 28.738 -0.010 0.000 0.902 117 Q HN 0.359 nan 8.270 nan 0.000 0.421 118 E N -0.135 120.083 120.200 0.030 0.000 2.152 118 E HA -0.107 4.246 4.350 0.005 0.000 0.192 118 E C 1.994 178.602 176.600 0.012 0.000 0.983 118 E CA 0.754 57.164 56.400 0.016 0.000 0.818 118 E CB -0.392 29.300 29.700 -0.013 0.000 0.758 118 E HN 0.383 nan 8.360 nan 0.000 0.467 119 L N 0.959 122.195 121.223 0.021 0.000 2.027 119 L HA -0.128 4.215 4.340 0.005 0.000 0.206 119 L C 2.220 179.156 176.870 0.110 0.000 1.074 119 L CA 1.855 56.666 54.840 -0.048 0.000 0.745 119 L CB -0.589 41.451 42.059 -0.033 0.000 0.898 119 L HN 0.160 nan 8.230 nan 0.000 0.433 120 H N -0.850 118.299 119.070 0.132 0.000 2.422 120 H HA -0.102 4.456 4.556 0.003 0.000 0.298 120 H C 1.990 177.395 175.328 0.129 0.000 1.098 120 H CA 0.996 57.171 56.048 0.212 0.000 1.315 120 H CB -0.189 29.667 29.762 0.156 0.000 1.382 120 H HN 0.575 nan 8.280 nan 0.000 0.523 121 G N 1.186 110.095 108.800 0.182 0.000 2.459 121 G HA2 -0.248 3.715 3.960 0.005 0.000 0.217 121 G HA3 -0.248 3.715 3.960 0.005 0.000 0.217 121 G C 1.861 176.822 174.900 0.102 0.000 1.183 121 G CA 0.243 45.409 45.100 0.109 0.000 0.776 121 G HN 0.251 nan 8.290 nan 0.000 0.552 122 R N -0.840 119.703 120.500 0.072 0.000 2.092 122 R HA -0.053 4.290 4.340 0.005 0.000 0.231 122 R C 2.147 178.601 176.300 0.256 0.000 1.119 122 R CA 0.886 57.039 56.100 0.088 0.000 0.970 122 R CB -0.811 29.460 30.300 -0.049 0.000 0.864 122 R HN 0.556 nan 8.270 nan 0.000 0.440 123 W N 2.392 123.696 121.300 0.006 0.000 2.355 123 W HA -0.160 4.505 4.660 0.007 0.000 0.309 123 W C 2.060 178.559 176.519 -0.033 0.000 1.206 123 W CA 2.260 59.636 57.345 0.052 0.000 1.284 123 W CB -0.847 28.528 29.460 -0.142 0.000 1.145 123 W HN 0.215 nan 8.180 nan 0.000 0.502 124 T N -1.408 113.214 114.554 0.113 0.000 2.867 124 T HA -0.023 4.330 4.350 0.005 0.000 0.268 124 T C 2.028 176.772 174.700 0.073 0.000 1.057 124 T CA 1.695 63.800 62.100 0.009 0.000 1.136 124 T CB -0.881 67.988 68.868 0.002 0.000 0.874 124 T HN 0.061 nan 8.240 nan 0.000 0.466 125 A N 1.824 124.707 122.820 0.104 0.000 1.877 125 A HA 0.088 4.411 4.320 0.005 0.000 0.216 125 A C 2.317 179.959 177.584 0.097 0.000 1.186 125 A CA 1.613 53.706 52.037 0.094 0.000 0.620 125 A CB -1.018 18.036 19.000 0.091 0.000 0.822 125 A HN 0.464 nan 8.150 nan 0.000 0.443 126 L N -0.084 121.218 121.223 0.131 0.000 2.012 126 L HA -0.164 4.179 4.340 0.005 0.000 0.210 126 L C 2.319 179.227 176.870 0.062 0.000 1.073 126 L CA 1.861 56.760 54.840 0.098 0.000 0.748 126 L CB -0.511 41.621 42.059 0.122 0.000 0.891 126 L HN 0.422 nan 8.230 nan 0.000 0.431 127 L N -0.927 120.343 121.223 0.078 0.000 2.083 127 L HA -0.201 4.142 4.340 0.005 0.000 0.209 127 L C 2.683 179.642 176.870 0.148 0.000 1.083 127 L CA 1.262 56.157 54.840 0.092 0.000 0.752 127 L CB -0.501 41.633 42.059 0.125 0.000 0.899 127 L HN 0.259 nan 8.230 nan 0.000 0.433 128 R N -0.507 120.066 120.500 0.122 0.000 2.235 128 R HA -0.089 4.253 4.340 0.005 0.000 0.213 128 R C 2.218 178.577 176.300 0.098 0.000 1.059 128 R CA 1.518 57.692 56.100 0.124 0.000 0.997 128 R CB -0.317 30.039 30.300 0.093 0.000 0.884 128 R HN 0.496 nan 8.270 nan 0.000 0.462 129 T N -1.544 113.049 114.554 0.066 0.000 3.085 129 T HA 0.102 4.455 4.350 0.005 0.000 0.263 129 T C 0.911 175.630 174.700 0.030 0.000 1.127 129 T CA 0.184 62.311 62.100 0.044 0.000 1.103 129 T CB -0.012 68.873 68.868 0.029 0.000 0.921 129 T HN -0.016 nan 8.240 nan 0.000 0.510 130 L N 3.254 124.482 121.223 0.009 0.000 2.397 130 L HA 0.352 4.695 4.340 0.005 0.000 0.271 130 L C 1.165 178.075 176.870 0.066 0.000 1.148 130 L CA -0.823 53.978 54.840 -0.065 0.000 0.825 130 L CB 0.799 42.610 42.059 -0.413 0.000 1.117 130 L HN 0.308 nan 8.230 nan 0.000 0.456 131 T N -2.471 112.116 114.554 0.054 0.000 2.788 131 T HA 0.080 4.433 4.350 0.005 0.000 0.287 131 T C 0.723 175.542 174.700 0.198 0.000 1.007 131 T CA -0.758 61.408 62.100 0.110 0.000 1.005 131 T CB 1.110 70.018 68.868 0.066 0.000 1.012 131 T HN 0.497 nan 8.240 nan 0.000 0.530 132 D N -0.133 120.381 120.400 0.191 0.000 2.149 132 D HA -0.118 4.525 4.640 0.005 0.000 0.198 132 D C 2.051 178.466 176.300 0.192 0.000 0.990 132 D CA 1.428 55.557 54.000 0.215 0.000 0.839 132 D CB -0.298 40.575 40.800 0.121 0.000 0.948 132 D HN 0.816 nan 8.370 nan 0.000 0.460 133 Q N 0.198 120.071 119.800 0.121 0.000 2.119 133 Q HA -0.145 4.198 4.340 0.005 0.000 0.201 133 Q C 2.006 178.056 176.000 0.084 0.000 0.972 133 Q CA 1.163 57.019 55.803 0.088 0.000 0.847 133 Q CB 0.083 28.854 28.738 0.056 0.000 0.903 133 Q HN 0.303 nan 8.270 nan 0.000 0.433 134 Q N -0.867 118.971 119.800 0.063 0.000 2.167 134 Q HA -0.127 4.216 4.340 0.005 0.000 0.202 134 Q C 1.560 177.563 176.000 0.004 0.000 0.970 134 Q CA 1.018 56.820 55.803 -0.001 0.000 0.855 134 Q CB 0.036 28.733 28.738 -0.069 0.000 0.911 134 Q HN 0.369 nan 8.270 nan 0.000 0.438 135 F N 0.974 120.968 119.950 0.074 0.000 2.365 135 F HA -0.109 4.423 4.527 0.008 0.000 0.300 135 F C 1.822 177.659 175.800 0.062 0.000 1.090 135 F CA 0.961 59.016 58.000 0.090 0.000 1.408 135 F CB 0.254 39.318 39.000 0.108 0.000 1.060 135 F HN -0.110 nan 8.300 nan 0.000 0.534 136 K N 0.333 120.861 120.400 0.213 0.000 2.426 136 K HA 0.083 4.406 4.320 0.005 0.000 0.193 136 K C 0.523 177.167 176.600 0.072 0.000 1.028 136 K CA 0.125 56.488 56.287 0.127 0.000 1.047 136 K CB -0.042 32.515 32.500 0.094 0.000 0.821 136 K HN 0.233 nan 8.250 nan 0.000 0.513 137 R N 0.402 120.937 120.500 0.058 0.000 2.694 137 R HA 0.208 4.551 4.340 0.005 0.000 0.268 137 R C 0.777 177.086 176.300 0.015 0.000 1.061 137 R CA 0.185 56.301 56.100 0.027 0.000 1.133 137 R CB 0.477 30.785 30.300 0.013 0.000 1.020 137 R HN 0.042 nan 8.270 nan 0.000 0.475 138 G N 0.963 109.770 108.800 0.012 0.000 2.714 138 G HA2 0.679 4.642 3.960 0.005 0.000 0.292 138 G HA3 0.679 4.642 3.960 0.005 0.000 0.292 138 G C -1.297 173.648 174.900 0.076 0.000 1.308 138 G CA -0.781 44.300 45.100 -0.031 0.000 0.964 138 G HN 0.518 nan 8.290 nan 0.000 0.484 139 F N -2.024 117.931 119.950 0.008 0.000 2.650 139 F HA 0.799 5.329 4.527 0.006 0.000 0.320 139 F C -1.730 174.155 175.800 0.141 0.000 1.091 139 F CA -1.911 56.117 58.000 0.047 0.000 0.962 139 F CB 1.968 40.964 39.000 -0.007 0.000 1.363 139 F HN 0.518 nan 8.300 nan 0.000 0.482 140 Y N 1.657 122.111 120.300 0.256 0.000 2.376 140 Y HA 0.396 4.949 4.550 0.004 0.000 0.340 140 Y C -1.134 174.901 175.900 0.225 0.000 0.965 140 Y CA -1.223 56.969 58.100 0.153 0.000 1.078 140 Y CB 0.772 39.285 38.460 0.088 0.000 1.193 140 Y HN 0.799 nan 8.280 nan 0.000 0.452 141 H N 8.696 127.520 119.070 -0.410 0.000 2.640 141 H HA 0.271 4.830 4.556 0.006 0.000 0.297 141 H C -1.973 172.890 175.328 -0.775 0.000 1.073 141 H CA -2.258 53.560 56.048 -0.383 0.000 1.305 141 H CB 1.882 31.554 29.762 -0.150 0.000 1.404 141 H HN 0.524 nan 8.280 nan 0.000 0.459 142 P HA -0.095 nan 4.420 nan 0.000 0.223 142 P C 0.540 177.786 177.300 -0.089 0.000 1.151 142 P CA 0.834 63.721 63.100 -0.354 0.000 0.787 142 P CB 0.783 32.404 31.700 -0.132 0.000 0.788 143 D N -0.545 119.909 120.400 0.090 0.000 2.202 143 D HA -0.073 4.570 4.640 0.005 0.000 0.214 143 D C 2.032 178.375 176.300 0.072 0.000 0.967 143 D CA 2.007 56.086 54.000 0.131 0.000 0.871 143 D CB -1.071 39.848 40.800 0.198 0.000 1.020 143 D HN 0.245 nan 8.370 nan 0.000 0.474 144 T N -1.366 113.219 114.554 0.050 0.000 3.067 144 T HA -0.012 4.340 4.350 0.005 0.000 0.261 144 T C 0.819 175.503 174.700 -0.027 0.000 1.110 144 T CA 0.351 62.407 62.100 -0.072 0.000 1.113 144 T CB 0.150 68.884 68.868 -0.223 0.000 0.917 144 T HN -0.093 nan 8.240 nan 0.000 0.499 145 K N 0.093 120.470 120.400 -0.038 0.000 3.391 145 K HA -0.106 4.217 4.320 0.005 0.000 0.307 145 K C -0.606 176.092 176.600 0.164 0.000 1.304 145 K CA 0.741 57.084 56.287 0.094 0.000 0.904 145 K CB -1.999 30.592 32.500 0.150 0.000 1.293 145 K HN 0.551 nan 8.250 nan 0.000 0.470 146 E N 0.592 120.812 120.200 0.033 0.000 2.266 146 E HA 0.404 4.757 4.350 0.005 0.000 0.277 146 E C 0.482 177.146 176.600 0.106 0.000 1.018 146 E CA -0.539 55.889 56.400 0.047 0.000 0.840 146 E CB 1.217 30.896 29.700 -0.035 0.000 1.082 146 E HN 0.150 nan 8.360 nan 0.000 0.395 147 I N 3.377 123.995 120.570 0.080 0.000 2.377 147 I HA 0.394 4.567 4.170 0.005 0.000 0.293 147 I C -0.009 176.035 176.117 -0.122 0.000 0.987 147 I CA -0.696 60.619 61.300 0.024 0.000 1.185 147 I CB 1.268 39.298 38.000 0.051 0.000 1.341 147 I HN 0.296 nan 8.210 nan 0.000 0.455 148 I N 5.518 125.895 120.570 -0.321 0.000 2.582 148 I HA 0.334 4.507 4.170 0.005 0.000 0.292 148 I C 0.151 176.030 176.117 -0.396 0.000 1.066 148 I CA -0.244 60.838 61.300 -0.363 0.000 1.053 148 I CB 2.297 40.021 38.000 -0.460 0.000 1.241 148 I HN 0.630 nan 8.210 nan 0.000 0.421 149 T N 4.155 118.607 114.554 -0.170 0.000 2.882 149 T HA 0.334 4.687 4.350 0.005 0.000 0.287 149 T C 1.313 175.992 174.700 -0.036 0.000 1.014 149 T CA -0.703 61.350 62.100 -0.077 0.000 1.049 149 T CB 1.320 70.203 68.868 0.026 0.000 1.001 149 T HN 0.589 nan 8.240 nan 0.000 0.525 150 L N 0.807 122.044 121.223 0.023 0.000 2.083 150 L HA -0.096 4.247 4.340 0.005 0.000 0.209 150 L C 3.002 180.095 176.870 0.371 0.000 1.083 150 L CA 1.835 56.693 54.840 0.029 0.000 0.752 150 L CB -0.709 41.325 42.059 -0.043 0.000 0.899 150 L HN 0.884 nan 8.230 nan 0.000 0.433 151 E N -0.400 120.063 120.200 0.437 0.000 2.106 151 E HA -0.208 4.145 4.350 0.005 0.000 0.192 151 E C 1.640 178.431 176.600 0.318 0.000 0.984 151 E CA 1.094 57.713 56.400 0.366 0.000 0.806 151 E CB -0.329 29.467 29.700 0.160 0.000 0.750 151 E HN 0.468 nan 8.360 nan 0.000 0.458 152 N N 1.140 119.983 118.700 0.238 0.000 2.270 152 N HA -0.044 4.699 4.740 0.005 0.000 0.181 152 N C 1.887 177.436 175.510 0.064 0.000 1.016 152 N CA 1.253 54.434 53.050 0.218 0.000 0.870 152 N CB -0.117 38.493 38.487 0.205 0.000 0.979 152 N HN 0.305 nan 8.380 nan 0.000 0.431 153 A N 1.268 124.168 122.820 0.134 0.000 1.933 153 A HA -0.113 4.210 4.320 0.005 0.000 0.218 153 A C 2.206 180.013 177.584 0.371 0.000 1.175 153 A CA 0.855 53.065 52.037 0.289 0.000 0.628 153 A CB -0.623 18.613 19.000 0.393 0.000 0.814 153 A HN 0.239 nan 8.150 nan 0.000 0.444 154 L N 0.297 121.731 121.223 0.352 0.000 1.989 154 L HA -0.074 4.269 4.340 0.005 0.000 0.211 154 L C 2.372 178.953 176.870 -0.482 0.000 1.071 154 L CA 2.594 57.495 54.840 0.103 0.000 0.749 154 L CB -1.269 40.948 42.059 0.264 0.000 0.890 154 L HN 0.283 nan 8.230 nan 0.000 0.431 155 G N -0.514 107.748 108.800 -0.895 0.000 2.440 155 G HA2 -0.294 3.669 3.960 0.005 0.000 0.218 155 G HA3 -0.294 3.669 3.960 0.005 0.000 0.218 155 G C 1.604 175.641 174.900 -1.438 0.000 1.154 155 G CA 0.973 44.978 45.100 -1.824 0.000 0.767 155 G HN 0.444 nan 8.290 nan 0.000 0.552 156 L N -0.733 119.684 121.223 -1.343 0.000 2.046 156 L HA 0.038 4.381 4.340 0.005 0.000 0.208 156 L C 2.465 179.070 176.870 -0.441 0.000 1.077 156 L CA 1.558 55.790 54.840 -1.013 0.000 0.747 156 L CB -0.491 41.191 42.059 -0.628 0.000 0.896 156 L HN 0.310 nan 8.230 nan 0.000 0.432 157 Y N -2.047 118.127 120.300 -0.209 0.000 2.475 157 Y HA -0.015 4.540 4.550 0.008 0.000 0.289 157 Y C 2.323 178.127 175.900 -0.161 0.000 1.121 157 Y CA 0.892 58.944 58.100 -0.080 0.000 1.257 157 Y CB -0.256 38.157 38.460 -0.079 0.000 1.026 157 Y HN -0.040 nan 8.280 nan 0.000 0.555 158 V N -0.881 118.868 119.914 -0.275 0.000 2.295 158 V HA -0.320 3.803 4.120 0.005 0.000 0.246 158 V C 2.086 177.993 176.094 -0.312 0.000 1.049 158 V CA 2.007 64.080 62.300 -0.378 0.000 1.024 158 V CB -0.765 30.716 31.823 -0.570 0.000 0.648 158 V HN 0.687 nan 8.190 nan 0.000 0.447 159 W N 0.393 121.501 121.300 -0.321 0.000 2.355 159 W HA -0.230 4.429 4.660 -0.003 0.000 0.309 159 W C 2.568 179.090 176.519 0.004 0.000 1.206 159 W CA 2.158 59.445 57.345 -0.097 0.000 1.284 159 W CB -0.590 28.833 29.460 -0.062 0.000 1.145 159 W HN 0.370 nan 8.180 nan 0.000 0.502 160 H N -0.254 118.717 119.070 -0.166 0.000 2.353 160 H HA -0.150 4.408 4.556 0.003 0.000 0.300 160 H C 2.085 177.340 175.328 -0.122 0.000 1.090 160 H CA 2.024 57.888 56.048 -0.308 0.000 1.327 160 H CB -0.221 29.613 29.762 0.121 0.000 1.383 160 H HN 0.125 nan 8.280 nan 0.000 0.508 161 S N -0.343 115.378 115.700 0.037 0.000 2.353 161 S HA -0.178 4.295 4.470 0.005 0.000 0.222 161 S C 1.824 176.357 174.600 -0.113 0.000 1.035 161 S CA 1.416 59.624 58.200 0.014 0.000 1.025 161 S CB -0.533 62.703 63.200 0.061 0.000 0.902 161 S HN 0.668 nan 8.310 nan 0.000 0.440 162 H N -0.753 118.216 119.070 -0.168 0.000 2.387 162 H HA -0.115 4.442 4.556 0.002 0.000 0.299 162 H C 2.312 177.438 175.328 -0.337 0.000 1.090 162 H CA 1.482 57.416 56.048 -0.190 0.000 1.332 162 H CB -0.106 29.588 29.762 -0.112 0.000 1.386 162 H HN 0.511 nan 8.280 nan 0.000 0.516 163 H N 0.151 118.849 119.070 -0.621 0.000 2.293 163 H HA -0.149 4.409 4.556 0.004 0.000 0.300 163 H C 2.041 176.764 175.328 -1.010 0.000 1.082 163 H CA 1.894 57.378 56.048 -0.940 0.000 1.308 163 H CB -0.108 28.668 29.762 -1.643 0.000 1.375 163 H HN 0.369 nan 8.280 nan 0.000 0.495 164 H N -0.383 118.159 119.070 -0.880 0.000 2.470 164 H HA 0.004 4.565 4.556 0.009 0.000 0.289 164 H C 2.571 177.640 175.328 -0.432 0.000 1.033 164 H CA 1.238 56.818 56.048 -0.780 0.000 1.331 164 H CB 0.069 29.554 29.762 -0.463 0.000 1.414 164 H HN 0.417 nan 8.280 nan 0.000 0.545 165 I N 0.529 120.986 120.570 -0.187 0.000 2.226 165 I HA -0.234 3.939 4.170 0.005 0.000 0.245 165 I C 2.697 178.743 176.117 -0.119 0.000 1.100 165 I CA 1.005 62.243 61.300 -0.103 0.000 1.374 165 I CB -0.258 37.718 38.000 -0.040 0.000 1.057 165 I HN 0.135 nan 8.210 nan 0.000 0.413 166 A N -0.093 122.611 122.820 -0.193 0.000 1.972 166 A HA -0.247 4.076 4.320 0.005 0.000 0.219 166 A C 2.054 179.575 177.584 -0.105 0.000 1.169 166 A CA 1.553 53.500 52.037 -0.149 0.000 0.635 166 A CB -1.143 17.758 19.000 -0.165 0.000 0.810 166 A HN 0.485 nan 8.150 nan 0.000 0.446 167 H N -0.729 118.168 119.070 -0.288 0.000 2.352 167 H HA -0.105 4.454 4.556 0.006 0.000 0.299 167 H C 1.962 177.210 175.328 -0.134 0.000 1.097 167 H CA 1.462 57.307 56.048 -0.338 0.000 1.311 167 H CB -0.097 29.206 29.762 -0.765 0.000 1.377 167 H HN 0.479 nan 8.280 nan 0.000 0.504 168 I N 0.251 120.840 120.570 0.031 0.000 2.233 168 I HA -0.212 3.961 4.170 0.005 0.000 0.243 168 I C 2.807 178.960 176.117 0.061 0.000 1.093 168 I CA 1.532 62.871 61.300 0.064 0.000 1.380 168 I CB -0.266 37.758 38.000 0.040 0.000 1.067 168 I HN 0.411 nan 8.210 nan 0.000 0.413 169 T N -1.995 112.573 114.554 0.024 0.000 2.857 169 T HA -0.091 4.262 4.350 0.005 0.000 0.266 169 T C 1.742 176.445 174.700 0.004 0.000 1.048 169 T CA 0.783 62.895 62.100 0.021 0.000 1.139 169 T CB -0.260 68.609 68.868 0.003 0.000 0.874 169 T HN 0.198 nan 8.240 nan 0.000 0.455 170 E N 0.968 121.169 120.200 0.002 0.000 2.110 170 E HA -0.044 4.309 4.350 0.005 0.000 0.193 170 E C 2.121 178.695 176.600 -0.043 0.000 0.988 170 E CA 0.777 57.173 56.400 -0.008 0.000 0.804 170 E CB -0.426 29.287 29.700 0.022 0.000 0.745 170 E HN 0.438 nan 8.360 nan 0.000 0.458 171 L N 0.776 121.980 121.223 -0.032 0.000 2.056 171 L HA -0.115 4.228 4.340 0.005 0.000 0.207 171 L C 2.439 179.112 176.870 -0.328 0.000 1.078 171 L CA 1.870 56.633 54.840 -0.129 0.000 0.749 171 L CB -0.758 41.284 42.059 -0.028 0.000 0.901 171 L HN -0.031 nan 8.230 nan 0.000 0.433 172 S N -0.827 114.771 115.700 -0.169 0.000 2.382 172 S HA -0.215 4.258 4.470 0.005 0.000 0.228 172 S C 2.311 176.785 174.600 -0.210 0.000 1.027 172 S CA 1.248 59.358 58.200 -0.151 0.000 0.991 172 S CB -0.364 62.937 63.200 0.168 0.000 0.823 172 S HN 0.528 nan 8.310 nan 0.000 0.469 173 R N 0.615 121.039 120.500 -0.127 0.000 2.066 173 R HA 0.038 4.381 4.340 0.005 0.000 0.232 173 R C 1.204 177.414 176.300 -0.150 0.000 1.131 173 R CA 0.684 56.724 56.100 -0.099 0.000 0.955 173 R CB -0.130 30.137 30.300 -0.054 0.000 0.851 173 R HN 0.370 nan 8.270 nan 0.000 0.432 177 W N 1.967 123.270 121.300 0.006 0.000 2.049 177 W HA 0.687 5.350 4.660 0.006 0.000 0.356 177 W C 0.983 177.504 176.519 0.003 0.000 1.323 177 W CA -0.024 57.324 57.345 0.005 0.000 1.336 177 W CB 1.044 30.508 29.460 0.006 0.000 1.176 177 W HN 0.396 nan 8.180 nan 0.000 0.623 178 S N 0.000 115.848 115.700 0.246 0.000 2.498 178 S HA 0.000 4.473 4.470 0.005 0.000 0.327 178 S CA 0.000 58.276 58.200 0.126 0.000 1.107 178 S CB 0.000 63.251 63.200 0.084 0.000 0.593 178 S HN 0.000 nan 8.310 nan 0.000 0.517