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 1oct_1_C DATA FIRST_RESID 5 DATA SEQUENCE DLEELEQFAK TFKQRRIKLG FTQGDVGLAM GKLYGNDFSQ TTISRFEALN DATA SEQUENCE LSFKNMCKLK PLLEKWLNDA EXXXXXXXXX XXXXXXXXXX XXXXXXXRKK DATA SEQUENCE RTSIETNIRV ALEKSFLENQ KPTSEEITMI ADQLNMEKEV IRVWFCNRRQ DATA SEQUENCE KEKRINP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.431 176.300 0.218 0.000 2.045 5 D CA 0.000 54.112 54.000 0.187 0.000 0.868 5 D CB 0.000 40.863 40.800 0.105 0.000 0.688 6 L N 1.458 122.788 121.223 0.178 0.000 1.929 6 L HA -0.167 4.172 4.340 -0.002 0.000 0.229 6 L C 2.564 179.506 176.870 0.120 0.000 1.086 6 L CA 3.040 57.969 54.840 0.148 0.000 0.798 6 L CB -1.344 40.738 42.059 0.038 0.000 0.898 6 L HN 0.820 nan 8.230 nan 0.000 0.436 7 E N -0.675 119.571 120.200 0.077 0.000 2.086 7 E HA -0.331 4.018 4.350 -0.002 0.000 0.200 7 E C 2.132 178.786 176.600 0.089 0.000 1.012 7 E CA 1.841 58.281 56.400 0.068 0.000 0.812 7 E CB -0.365 29.365 29.700 0.050 0.000 0.743 7 E HN 0.611 nan 8.360 nan 0.000 0.453 8 E N -0.339 119.919 120.200 0.096 0.000 2.136 8 E HA -0.288 4.061 4.350 -0.002 0.000 0.208 8 E C 2.013 178.706 176.600 0.155 0.000 1.035 8 E CA 1.671 58.136 56.400 0.108 0.000 0.838 8 E CB -0.214 29.538 29.700 0.087 0.000 0.748 8 E HN 0.330 nan 8.360 nan 0.000 0.459 9 L N 1.068 122.384 121.223 0.155 0.000 2.131 9 L HA -0.082 4.257 4.340 -0.002 0.000 0.206 9 L C 2.296 179.239 176.870 0.122 0.000 1.087 9 L CA 2.158 57.109 54.840 0.184 0.000 0.767 9 L CB -0.528 41.615 42.059 0.139 0.000 0.917 9 L HN 0.180 nan 8.230 nan 0.000 0.441 10 E N -0.702 119.547 120.200 0.083 0.000 2.086 10 E HA -0.278 4.071 4.350 -0.002 0.000 0.200 10 E C 2.020 178.641 176.600 0.036 0.000 1.012 10 E CA 1.904 58.324 56.400 0.034 0.000 0.812 10 E CB -0.187 29.537 29.700 0.041 0.000 0.743 10 E HN 0.500 nan 8.360 nan 0.000 0.453 11 Q N -0.511 119.340 119.800 0.084 0.000 1.994 11 Q HA -0.098 4.241 4.340 -0.002 0.000 0.198 11 Q C 2.183 178.266 176.000 0.138 0.000 0.976 11 Q CA 1.367 57.229 55.803 0.098 0.000 0.828 11 Q CB -0.922 27.884 28.738 0.114 0.000 0.894 11 Q HN 0.434 nan 8.270 nan 0.000 0.432 12 F N 1.895 121.897 119.950 0.086 0.000 2.111 12 F HA -0.304 4.222 4.527 -0.002 0.000 0.300 12 F C 2.110 178.031 175.800 0.201 0.000 1.088 12 F CA 1.577 59.662 58.000 0.142 0.000 1.243 12 F CB -0.662 38.420 39.000 0.137 0.000 0.996 12 F HN 0.063 nan 8.300 nan 0.000 0.483 13 A N 0.612 123.293 122.820 -0.231 0.000 1.873 13 A HA -0.240 4.079 4.320 -0.002 0.000 0.218 13 A C 2.392 179.899 177.584 -0.129 0.000 1.193 13 A CA 2.001 53.834 52.037 -0.340 0.000 0.629 13 A CB -0.891 17.888 19.000 -0.369 0.000 0.826 13 A HN 0.345 nan 8.150 nan 0.000 0.447 14 K N -0.463 119.900 120.400 -0.061 0.000 1.973 14 K HA -0.151 4.168 4.320 -0.002 0.000 0.212 14 K C 2.435 179.048 176.600 0.022 0.000 1.047 14 K CA 2.315 58.599 56.287 -0.006 0.000 0.937 14 K CB -1.160 31.344 32.500 0.005 0.000 0.721 14 K HN 0.672 nan 8.250 nan 0.000 0.440 15 T N -0.603 113.980 114.554 0.048 0.000 2.737 15 T HA -0.215 4.133 4.350 -0.002 0.000 0.269 15 T C 2.001 176.745 174.700 0.073 0.000 1.040 15 T CA 1.580 63.726 62.100 0.077 0.000 1.142 15 T CB -0.702 68.249 68.868 0.138 0.000 0.861 15 T HN 0.230 nan 8.240 nan 0.000 0.456 16 F N 2.352 122.233 119.950 -0.115 0.000 2.134 16 F HA 0.046 4.571 4.527 -0.002 0.000 0.299 16 F C 2.464 178.261 175.800 -0.005 0.000 1.097 16 F CA 1.734 59.670 58.000 -0.107 0.000 1.264 16 F CB -0.364 38.371 39.000 -0.441 0.000 1.001 16 F HN 0.124 nan 8.300 nan 0.000 0.479 17 K N -0.033 120.353 120.400 -0.023 0.000 2.063 17 K HA -0.222 4.096 4.320 -0.002 0.000 0.208 17 K C 2.073 178.610 176.600 -0.106 0.000 1.048 17 K CA 1.827 58.071 56.287 -0.072 0.000 0.928 17 K CB -0.162 32.354 32.500 0.027 0.000 0.713 17 K HN 0.468 nan 8.250 nan 0.000 0.442 18 Q N 0.121 119.886 119.800 -0.059 0.000 1.941 18 Q HA -0.153 4.186 4.340 -0.002 0.000 0.201 18 Q C 2.293 178.265 176.000 -0.046 0.000 0.982 18 Q CA 1.450 57.234 55.803 -0.033 0.000 0.839 18 Q CB -0.270 28.466 28.738 -0.003 0.000 0.904 18 Q HN 0.275 nan 8.270 nan 0.000 0.427 19 R N 0.620 121.092 120.500 -0.048 0.000 2.133 19 R HA -0.227 4.112 4.340 -0.002 0.000 0.245 19 R C 2.493 178.766 176.300 -0.045 0.000 1.137 19 R CA 1.882 57.962 56.100 -0.034 0.000 0.947 19 R CB -0.530 29.764 30.300 -0.010 0.000 0.865 19 R HN 0.255 nan 8.270 nan 0.000 0.437 20 R N 0.782 121.178 120.500 -0.173 0.000 2.097 20 R HA -0.212 4.127 4.340 -0.002 0.000 0.236 20 R C 2.226 178.575 176.300 0.081 0.000 1.135 20 R CA 2.106 58.146 56.100 -0.100 0.000 0.934 20 R CB -0.467 29.548 30.300 -0.475 0.000 0.846 20 R HN 0.216 nan 8.270 nan 0.000 0.431 21 I N 1.691 122.267 120.570 0.010 0.000 2.353 21 I HA -0.143 4.026 4.170 -0.002 0.000 0.248 21 I C 2.598 178.745 176.117 0.051 0.000 1.119 21 I CA 2.249 63.577 61.300 0.046 0.000 1.417 21 I CB -0.524 37.485 38.000 0.015 0.000 1.078 21 I HN 0.292 nan 8.210 nan 0.000 0.421 22 K N 0.180 120.601 120.400 0.036 0.000 2.009 22 K HA -0.117 4.202 4.320 -0.002 0.000 0.210 22 K C 1.740 178.372 176.600 0.053 0.000 1.049 22 K CA 2.063 58.369 56.287 0.032 0.000 0.929 22 K CB -1.677 30.836 32.500 0.022 0.000 0.714 22 K HN 0.368 nan 8.250 nan 0.000 0.440 23 L N 0.598 121.885 121.223 0.105 0.000 2.721 23 L HA 0.178 4.517 4.340 -0.002 0.000 0.241 23 L C 1.428 178.385 176.870 0.145 0.000 1.168 23 L CA 1.100 56.044 54.840 0.172 0.000 0.866 23 L CB -1.009 41.215 42.059 0.274 0.000 0.996 23 L HN 0.692 nan 8.230 nan 0.000 0.451 24 G N -0.650 108.182 108.800 0.054 0.000 2.385 24 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.294 24 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.294 24 G C -0.281 174.446 174.900 -0.289 0.000 1.070 24 G CA -0.271 44.767 45.100 -0.102 0.000 1.172 24 G HN 0.151 nan 8.290 nan 0.000 0.516 25 F N 0.531 120.518 119.950 0.061 0.000 2.585 25 F HA 0.548 5.073 4.527 -0.003 0.000 0.319 25 F C 0.805 176.631 175.800 0.043 0.000 1.165 25 F CA -0.123 57.931 58.000 0.090 0.000 0.949 25 F CB 1.947 41.070 39.000 0.205 0.000 1.218 25 F HN 0.378 nan 8.300 nan 0.000 0.453 26 T N -0.567 114.104 114.554 0.195 0.000 2.849 26 T HA 0.201 4.549 4.350 -0.002 0.000 0.284 26 T C 0.916 175.688 174.700 0.121 0.000 1.004 26 T CA -0.464 61.706 62.100 0.116 0.000 1.021 26 T CB 1.163 70.075 68.868 0.074 0.000 1.013 26 T HN 0.719 nan 8.240 nan 0.000 0.527 27 Q N 0.870 120.716 119.800 0.076 0.000 2.226 27 Q HA 0.024 4.363 4.340 -0.002 0.000 0.204 27 Q C 2.487 178.515 176.000 0.046 0.000 0.975 27 Q CA 1.338 57.176 55.803 0.058 0.000 0.866 27 Q CB -0.610 28.165 28.738 0.061 0.000 0.915 27 Q HN 0.978 nan 8.270 nan 0.000 0.440 28 G N 1.283 110.118 108.800 0.059 0.000 2.418 28 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 28 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 28 G C 0.929 175.871 174.900 0.071 0.000 1.158 28 G CA 1.071 46.205 45.100 0.056 0.000 0.771 28 G HN 0.254 nan 8.290 nan 0.000 0.545 29 D N 0.557 121.030 120.400 0.123 0.000 2.077 29 D HA -0.096 4.543 4.640 -0.002 0.000 0.196 29 D C 2.863 179.217 176.300 0.090 0.000 0.986 29 D CA 1.135 55.254 54.000 0.199 0.000 0.829 29 D CB -0.850 40.219 40.800 0.449 0.000 0.983 29 D HN 0.157 nan 8.370 nan 0.000 0.453 30 V N 1.633 121.538 119.914 -0.016 0.000 2.313 30 V HA -0.276 3.843 4.120 -0.002 0.000 0.253 30 V C 2.553 178.429 176.094 -0.362 0.000 1.070 30 V CA 2.239 64.273 62.300 -0.444 0.000 1.057 30 V CB -1.283 30.269 31.823 -0.452 0.000 0.653 30 V HN 0.273 nan 8.190 nan 0.000 0.450 31 G N -0.524 108.200 108.800 -0.127 0.000 2.434 31 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.214 31 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.214 31 G C 1.476 176.356 174.900 -0.034 0.000 1.202 31 G CA 0.943 46.019 45.100 -0.040 0.000 0.788 31 G HN 0.437 nan 8.290 nan 0.000 0.539 32 L N 1.456 122.680 121.223 0.002 0.000 2.362 32 L HA 0.253 4.591 4.340 -0.002 0.000 0.219 32 L C 2.941 179.823 176.870 0.020 0.000 1.134 32 L CA 1.388 56.242 54.840 0.022 0.000 0.807 32 L CB -0.533 41.555 42.059 0.048 0.000 0.927 32 L HN 0.257 nan 8.230 nan 0.000 0.447 33 A N -0.803 122.021 122.820 0.006 0.000 1.898 33 A HA -0.197 4.121 4.320 -0.002 0.000 0.216 33 A C 2.186 179.797 177.584 0.045 0.000 1.181 33 A CA 1.821 53.902 52.037 0.073 0.000 0.620 33 A CB -0.440 18.657 19.000 0.163 0.000 0.819 33 A HN 0.476 nan 8.150 nan 0.000 0.442 34 M N -0.267 119.312 119.600 -0.036 0.000 2.460 34 M HA -0.037 4.442 4.480 -0.002 0.000 0.263 34 M C 2.135 178.449 176.300 0.023 0.000 1.071 34 M CA 0.928 56.260 55.300 0.054 0.000 1.096 34 M CB -0.480 32.083 32.600 -0.062 0.000 1.408 34 M HN 0.495 nan 8.290 nan 0.000 0.463 35 G N 1.206 109.994 108.800 -0.021 0.000 2.453 35 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.215 35 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.215 35 G C 1.487 176.369 174.900 -0.030 0.000 1.201 35 G CA 1.226 46.314 45.100 -0.020 0.000 0.784 35 G HN 0.504 nan 8.290 nan 0.000 0.545 36 K N -0.212 120.173 120.400 -0.024 0.000 2.968 36 K HA 0.595 4.914 4.320 -0.002 0.000 0.249 36 K C 1.034 177.569 176.600 -0.108 0.000 1.062 36 K CA 0.543 56.805 56.287 -0.042 0.000 1.215 36 K CB -0.362 32.134 32.500 -0.007 0.000 1.097 36 K HN 0.327 nan 8.250 nan 0.000 0.462 37 L N -2.943 118.159 121.223 -0.202 0.000 3.617 37 L HA 0.393 4.732 4.340 -0.002 0.000 0.336 37 L C 0.237 176.537 176.870 -0.950 0.000 1.141 37 L CA 0.564 55.092 54.840 -0.519 0.000 1.225 37 L CB 0.892 42.652 42.059 -0.499 0.000 1.725 37 L HN 0.358 nan 8.230 nan 0.000 0.621 38 Y N -1.865 118.390 120.300 -0.074 0.000 2.795 38 Y HA 0.594 5.143 4.550 -0.003 0.000 0.274 38 Y C 1.482 177.327 175.900 -0.092 0.000 1.035 38 Y CA -0.006 58.038 58.100 -0.094 0.000 1.252 38 Y CB 0.720 39.090 38.460 -0.149 0.000 1.399 38 Y HN -0.017 nan 8.280 nan 0.000 0.579 39 G N 1.288 110.097 108.800 0.014 0.000 4.391 39 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.210 39 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.210 39 G C 0.108 175.006 174.900 -0.005 0.000 1.547 39 G CA -0.037 45.066 45.100 0.004 0.000 1.103 39 G HN 0.340 nan 8.290 nan 0.000 0.637 40 N N 2.585 121.272 118.700 -0.023 0.000 2.430 40 N HA 0.420 5.159 4.740 -0.002 0.000 0.265 40 N C -0.436 175.006 175.510 -0.113 0.000 1.100 40 N CA 0.331 53.362 53.050 -0.032 0.000 0.961 40 N CB 0.520 39.005 38.487 -0.003 0.000 1.075 40 N HN 0.568 nan 8.380 nan 0.000 0.478 41 D N 2.093 122.486 120.400 -0.012 0.000 2.354 41 D HA 0.239 4.878 4.640 -0.002 0.000 0.247 41 D C -0.910 175.512 176.300 0.203 0.000 1.138 41 D CA -0.069 53.933 54.000 0.003 0.000 0.958 41 D CB 0.539 41.365 40.800 0.043 0.000 1.144 41 D HN 0.185 nan 8.370 nan 0.000 0.458 42 F N 0.528 120.458 119.950 -0.033 0.000 2.477 42 F HA 0.304 4.829 4.527 -0.003 0.000 0.335 42 F C 0.578 176.354 175.800 -0.039 0.000 1.130 42 F CA -1.763 56.208 58.000 -0.048 0.000 0.948 42 F CB 1.232 40.180 39.000 -0.088 0.000 1.154 42 F HN 0.488 nan 8.300 nan 0.000 0.439 43 S N 2.738 118.511 115.700 0.122 0.000 2.572 43 S HA -0.055 4.414 4.470 -0.002 0.000 0.267 43 S C 1.262 175.881 174.600 0.032 0.000 1.361 43 S CA -0.236 57.995 58.200 0.051 0.000 1.009 43 S CB 0.754 63.961 63.200 0.011 0.000 0.888 43 S HN 0.753 nan 8.310 nan 0.000 0.553 44 Q N 1.131 120.947 119.800 0.028 0.000 2.135 44 Q HA -0.158 4.181 4.340 -0.002 0.000 0.204 44 Q C 1.745 177.754 176.000 0.015 0.000 0.981 44 Q CA 2.339 58.158 55.803 0.027 0.000 0.856 44 Q CB -1.205 27.550 28.738 0.028 0.000 0.902 44 Q HN 0.933 nan 8.270 nan 0.000 0.425 45 T N 0.673 115.225 114.554 -0.002 0.000 2.635 45 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 45 T C 1.847 176.529 174.700 -0.030 0.000 1.040 45 T CA 2.172 64.263 62.100 -0.015 0.000 1.156 45 T CB -0.621 68.230 68.868 -0.028 0.000 0.863 45 T HN 0.405 nan 8.240 nan 0.000 0.430 46 T N 2.441 116.950 114.554 -0.075 0.000 2.788 46 T HA -0.041 4.308 4.350 -0.002 0.000 0.268 46 T C 1.953 176.637 174.700 -0.027 0.000 1.044 46 T CA 0.804 62.828 62.100 -0.127 0.000 1.139 46 T CB -0.301 68.353 68.868 -0.356 0.000 0.867 46 T HN 0.229 nan 8.240 nan 0.000 0.454 47 I N 1.301 121.877 120.570 0.010 0.000 2.202 47 I HA -0.104 4.065 4.170 -0.002 0.000 0.242 47 I C 2.740 178.936 176.117 0.131 0.000 1.091 47 I CA 1.126 62.473 61.300 0.078 0.000 1.368 47 I CB -1.708 36.333 38.000 0.068 0.000 1.058 47 I HN 0.250 nan 8.210 nan 0.000 0.410 48 S N 0.912 116.659 115.700 0.078 0.000 2.359 48 S HA -0.199 4.270 4.470 -0.002 0.000 0.224 48 S C 2.245 176.879 174.600 0.057 0.000 1.035 48 S CA 1.356 59.595 58.200 0.066 0.000 1.018 48 S CB -0.153 63.068 63.200 0.035 0.000 0.876 48 S HN 0.347 nan 8.310 nan 0.000 0.448 49 R N -0.891 119.633 120.500 0.041 0.000 2.096 49 R HA -0.064 4.274 4.340 -0.002 0.000 0.235 49 R C 2.126 178.445 176.300 0.031 0.000 1.127 49 R CA 1.663 57.775 56.100 0.021 0.000 0.968 49 R CB -0.516 29.785 30.300 0.002 0.000 0.861 49 R HN 0.576 nan 8.270 nan 0.000 0.440 50 F N 2.018 121.936 119.950 -0.053 0.000 2.186 50 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 50 F C 1.893 177.665 175.800 -0.046 0.000 1.090 50 F CA 1.459 59.421 58.000 -0.064 0.000 1.307 50 F CB 0.061 39.002 39.000 -0.099 0.000 1.019 50 F HN -0.034 nan 8.300 nan 0.000 0.489 51 E N 0.141 120.370 120.200 0.048 0.000 2.072 51 E HA -0.148 4.201 4.350 -0.002 0.000 0.191 51 E C 2.061 178.604 176.600 -0.095 0.000 0.985 51 E CA 0.980 57.378 56.400 -0.003 0.000 0.801 51 E CB -0.391 29.383 29.700 0.123 0.000 0.750 51 E HN 0.435 nan 8.360 nan 0.000 0.452 52 A N 0.635 123.416 122.820 -0.064 0.000 2.259 52 A HA 0.061 4.380 4.320 -0.002 0.000 0.208 52 A C 0.771 178.297 177.584 -0.097 0.000 1.201 52 A CA 0.039 52.039 52.037 -0.063 0.000 0.824 52 A CB -0.202 18.779 19.000 -0.030 0.000 0.838 52 A HN 0.242 nan 8.150 nan 0.000 0.485 53 L N -1.196 119.922 121.223 -0.176 0.000 3.843 53 L HA -0.195 4.144 4.340 -0.002 0.000 0.411 53 L C 0.466 177.280 176.870 -0.094 0.000 1.205 53 L CA 0.974 55.706 54.840 -0.179 0.000 0.945 53 L CB -2.347 39.631 42.059 -0.134 0.000 1.929 53 L HN 0.596 nan 8.230 nan 0.000 0.934 54 N N 0.609 119.265 118.700 -0.072 0.000 2.994 54 N HA 0.490 5.229 4.740 -0.002 0.000 0.306 54 N C -0.419 175.076 175.510 -0.025 0.000 1.348 54 N CA 0.139 53.166 53.050 -0.037 0.000 1.109 54 N CB 0.128 38.598 38.487 -0.028 0.000 1.415 54 N HN 0.485 nan 8.380 nan 0.000 0.529 55 L N -0.773 120.438 121.223 -0.021 0.000 2.491 55 L HA 0.425 4.764 4.340 -0.002 0.000 0.254 55 L C 0.034 176.917 176.870 0.021 0.000 1.048 55 L CA -1.154 53.686 54.840 -0.000 0.000 0.855 55 L CB 1.786 43.855 42.059 0.018 0.000 1.466 55 L HN 0.081 nan 8.230 nan 0.000 0.409 56 S N -0.526 115.192 115.700 0.031 0.000 2.572 56 S HA 0.079 4.548 4.470 -0.002 0.000 0.279 56 S C 0.840 175.500 174.600 0.101 0.000 1.341 56 S CA -0.285 57.955 58.200 0.067 0.000 1.043 56 S CB 0.535 63.766 63.200 0.051 0.000 0.887 56 S HN 0.551 nan 8.310 nan 0.000 0.516 57 F N 3.054 123.004 119.950 -0.001 0.000 2.147 57 F HA -0.130 4.396 4.527 -0.002 0.000 0.301 57 F C 2.536 178.349 175.800 0.022 0.000 1.084 57 F CA 2.503 60.507 58.000 0.007 0.000 1.268 57 F CB -1.094 37.907 39.000 0.002 0.000 1.009 57 F HN 0.797 nan 8.300 nan 0.000 0.486 58 K N 0.227 120.605 120.400 -0.037 0.000 2.025 58 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 58 K C 2.007 178.537 176.600 -0.117 0.000 1.049 58 K CA 1.747 57.961 56.287 -0.121 0.000 0.933 58 K CB -1.709 30.791 32.500 0.001 0.000 0.714 58 K HN 0.639 nan 8.250 nan 0.000 0.438 59 N N -0.823 117.849 118.700 -0.046 0.000 2.223 59 N HA -0.112 4.627 4.740 -0.002 0.000 0.185 59 N C 1.991 177.512 175.510 0.017 0.000 1.016 59 N CA 1.105 54.144 53.050 -0.019 0.000 0.863 59 N CB -0.051 38.432 38.487 -0.006 0.000 0.983 59 N HN 0.286 nan 8.380 nan 0.000 0.429 60 M N 0.204 119.806 119.600 0.003 0.000 2.132 60 M HA -0.109 4.369 4.480 -0.002 0.000 0.263 60 M C 2.186 178.518 176.300 0.054 0.000 1.065 60 M CA 0.904 56.265 55.300 0.101 0.000 1.122 60 M CB -1.097 31.490 32.600 -0.022 0.000 1.365 60 M HN 0.359 nan 8.290 nan 0.000 0.411 61 C N 0.028 119.206 119.300 -0.203 0.000 2.446 61 C HA -0.089 4.369 4.460 -0.002 0.000 0.279 61 C C 2.771 177.687 174.990 -0.122 0.000 1.366 61 C CA 0.664 59.545 59.018 -0.228 0.000 1.763 61 C CB -0.835 26.647 27.740 -0.432 0.000 1.929 61 C HN 0.535 nan 8.230 nan 0.000 0.509 62 K N 0.353 120.697 120.400 -0.094 0.000 2.103 62 K HA -0.071 4.248 4.320 -0.002 0.000 0.204 62 K C 1.705 178.256 176.600 -0.081 0.000 1.052 62 K CA 1.183 57.424 56.287 -0.075 0.000 0.945 62 K CB -0.101 32.369 32.500 -0.050 0.000 0.722 62 K HN 0.260 nan 8.250 nan 0.000 0.443 63 L N 1.829 123.014 121.223 -0.062 0.000 2.209 63 L HA 0.006 4.344 4.340 -0.002 0.000 0.207 63 L C 2.319 179.013 176.870 -0.293 0.000 1.094 63 L CA 1.292 56.021 54.840 -0.184 0.000 0.790 63 L CB -0.583 41.310 42.059 -0.278 0.000 0.932 63 L HN 0.170 nan 8.230 nan 0.000 0.447 64 K N 0.229 120.580 120.400 -0.082 0.000 2.015 64 K HA -0.235 4.083 4.320 -0.002 0.000 0.220 64 K C -0.519 175.924 176.600 -0.261 0.000 1.055 64 K CA 2.240 58.523 56.287 -0.007 0.000 0.951 64 K CB -1.184 31.333 32.500 0.028 0.000 0.725 64 K HN 0.136 nan 8.250 nan 0.000 0.449 65 P HA -0.240 nan 4.420 nan 0.000 0.212 65 P C 1.442 178.621 177.300 -0.201 0.000 1.174 65 P CA 1.420 64.385 63.100 -0.226 0.000 0.934 65 P CB -0.094 31.500 31.700 -0.177 0.000 0.791 66 L N -1.752 119.323 121.223 -0.247 0.000 2.030 66 L HA -0.242 4.097 4.340 -0.002 0.000 0.222 66 L C 2.489 179.272 176.870 -0.146 0.000 1.082 66 L CA 2.160 56.807 54.840 -0.322 0.000 0.785 66 L CB -1.926 39.862 42.059 -0.451 0.000 0.895 66 L HN 0.075 nan 8.230 nan 0.000 0.439 67 L N -0.783 120.336 121.223 -0.174 0.000 1.988 67 L HA -0.208 4.131 4.340 -0.002 0.000 0.207 67 L C 2.599 179.624 176.870 0.258 0.000 1.071 67 L CA 1.378 56.180 54.840 -0.063 0.000 0.744 67 L CB -0.664 41.091 42.059 -0.508 0.000 0.893 67 L HN 0.291 nan 8.230 nan 0.000 0.433 68 E N 0.512 120.807 120.200 0.158 0.000 2.136 68 E HA -0.337 4.012 4.350 -0.002 0.000 0.202 68 E C 2.265 178.950 176.600 0.142 0.000 1.019 68 E CA 1.757 58.201 56.400 0.074 0.000 0.819 68 E CB -0.011 29.384 29.700 -0.507 0.000 0.739 68 E HN 0.183 nan 8.360 nan 0.000 0.458 69 K N 0.477 120.930 120.400 0.087 0.000 1.978 69 K HA -0.221 4.097 4.320 -0.002 0.000 0.214 69 K C 1.930 178.637 176.600 0.178 0.000 1.049 69 K CA 1.946 58.298 56.287 0.107 0.000 0.939 69 K CB -1.103 31.467 32.500 0.116 0.000 0.721 69 K HN 0.394 nan 8.250 nan 0.000 0.441 70 W N 1.937 123.293 121.300 0.093 0.000 2.290 70 W HA -0.322 4.338 4.660 -0.001 0.000 0.311 70 W C 2.048 178.620 176.519 0.088 0.000 1.238 70 W CA 2.237 59.638 57.345 0.093 0.000 1.255 70 W CB -0.631 28.892 29.460 0.105 0.000 1.145 70 W HN 0.276 nan 8.180 nan 0.000 0.506 71 L N 1.548 122.966 121.223 0.325 0.000 1.956 71 L HA -0.278 4.060 4.340 -0.002 0.000 0.216 71 L C 2.034 178.817 176.870 -0.144 0.000 1.073 71 L CA 2.951 57.857 54.840 0.112 0.000 0.762 71 L CB -1.560 40.833 42.059 0.556 0.000 0.889 71 L HN 0.149 nan 8.230 nan 0.000 0.433 72 N N -0.671 118.024 118.700 -0.009 0.000 2.043 72 N HA -0.252 4.487 4.740 -0.002 0.000 0.193 72 N C 1.697 177.133 175.510 -0.124 0.000 1.037 72 N CA 1.463 54.487 53.050 -0.043 0.000 0.851 72 N CB -0.440 38.049 38.487 0.003 0.000 1.027 72 N HN 0.560 nan 8.380 nan 0.000 0.422 73 D N 0.924 121.239 120.400 -0.140 0.000 2.158 73 D HA -0.190 4.449 4.640 -0.002 0.000 0.197 73 D C 1.666 177.807 176.300 -0.265 0.000 0.995 73 D CA 1.308 55.209 54.000 -0.164 0.000 0.846 73 D CB 0.002 40.724 40.800 -0.131 0.000 0.941 73 D HN 0.333 nan 8.370 nan 0.000 0.456 74 A N 0.410 122.938 122.820 -0.486 0.000 2.067 74 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 74 A C 1.298 178.680 177.584 -0.336 0.000 1.156 74 A CA 0.271 51.960 52.037 -0.580 0.000 0.683 74 A CB -0.104 18.127 19.000 -1.282 0.000 0.808 74 A HN 0.297 nan 8.150 nan 0.000 0.455 103 K N 2.228 122.651 120.400 0.038 0.000 2.326 103 K HA 0.256 4.575 4.320 -0.002 0.000 0.275 103 K C -0.380 176.240 176.600 0.034 0.000 1.018 103 K CA 0.227 56.534 56.287 0.034 0.000 0.962 103 K CB 0.785 33.304 32.500 0.032 0.000 0.953 103 K HN 0.631 nan 8.250 nan 0.000 0.475 104 K N 3.504 123.922 120.400 0.030 0.000 2.382 104 K HA 0.003 4.321 4.320 -0.002 0.000 0.275 104 K C 0.059 176.675 176.600 0.027 0.000 1.009 104 K CA -0.049 56.255 56.287 0.028 0.000 0.970 104 K CB 0.246 32.761 32.500 0.025 0.000 0.934 104 K HN 0.812 nan 8.250 nan 0.000 0.479 105 R N 2.342 122.856 120.500 0.024 0.000 2.446 105 R HA 0.020 4.358 4.340 -0.002 0.000 0.325 105 R C -0.593 175.721 176.300 0.023 0.000 0.997 105 R CA 0.143 56.257 56.100 0.023 0.000 1.010 105 R CB -0.478 29.833 30.300 0.017 0.000 0.946 105 R HN 0.731 nan 8.270 nan 0.000 0.422 106 T N 3.212 117.783 114.554 0.028 0.000 2.799 106 T HA -0.041 4.308 4.350 -0.002 0.000 0.296 106 T C 0.338 175.053 174.700 0.025 0.000 0.947 106 T CA 0.173 62.289 62.100 0.026 0.000 1.141 106 T CB 1.075 69.963 68.868 0.032 0.000 0.891 106 T HN 0.472 nan 8.240 nan 0.000 0.533 107 S N 4.852 120.562 115.700 0.017 0.000 2.681 107 S HA 0.201 4.670 4.470 -0.002 0.000 0.313 107 S C 0.543 175.148 174.600 0.008 0.000 1.137 107 S CA -0.952 57.256 58.200 0.014 0.000 1.045 107 S CB -0.653 62.553 63.200 0.009 0.000 1.208 107 S HN 0.448 nan 8.310 nan 0.000 0.523 108 I N 4.183 124.762 120.570 0.016 0.000 2.671 108 I HA 0.112 4.281 4.170 -0.002 0.000 0.285 108 I C 0.887 176.998 176.117 -0.011 0.000 1.148 108 I CA 0.134 61.432 61.300 -0.004 0.000 1.386 108 I CB -0.525 37.490 38.000 0.025 0.000 1.406 108 I HN 0.572 nan 8.210 nan 0.000 0.540 109 E N 4.737 124.920 120.200 -0.028 0.000 2.390 109 E HA 0.076 4.425 4.350 -0.002 0.000 0.261 109 E C 1.175 177.758 176.600 -0.028 0.000 1.076 109 E CA 0.172 56.558 56.400 -0.023 0.000 0.905 109 E CB 0.907 30.592 29.700 -0.025 0.000 0.984 109 E HN 0.598 nan 8.360 nan 0.000 0.427 110 T N 3.246 117.790 114.554 -0.016 0.000 2.649 110 T HA -0.232 4.117 4.350 -0.002 0.000 0.268 110 T C 1.140 175.825 174.700 -0.026 0.000 1.036 110 T CA 2.134 64.226 62.100 -0.013 0.000 1.157 110 T CB -0.338 68.527 68.868 -0.006 0.000 0.861 110 T HN 0.482 nan 8.240 nan 0.000 0.445 111 N N 0.549 119.231 118.700 -0.031 0.000 2.142 111 N HA -0.001 4.738 4.740 -0.002 0.000 0.186 111 N C 1.698 177.169 175.510 -0.066 0.000 1.023 111 N CA 0.767 53.794 53.050 -0.038 0.000 0.852 111 N CB -0.262 38.207 38.487 -0.030 0.000 0.998 111 N HN 0.254 nan 8.380 nan 0.000 0.424 112 I N 0.688 121.207 120.570 -0.085 0.000 2.315 112 I HA -0.131 4.038 4.170 -0.002 0.000 0.248 112 I C 2.231 178.216 176.117 -0.221 0.000 1.117 112 I CA 0.922 62.139 61.300 -0.139 0.000 1.404 112 I CB -0.962 36.957 38.000 -0.135 0.000 1.071 112 I HN 0.194 nan 8.210 nan 0.000 0.419 113 R N 0.713 121.112 120.500 -0.170 0.000 2.081 113 R HA -0.130 4.208 4.340 -0.002 0.000 0.235 113 R C 2.341 178.566 176.300 -0.124 0.000 1.131 113 R CA 1.327 57.331 56.100 -0.161 0.000 0.960 113 R CB 0.005 30.299 30.300 -0.011 0.000 0.856 113 R HN 0.162 nan 8.270 nan 0.000 0.436 114 V N 0.765 120.634 119.914 -0.074 0.000 2.237 114 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 114 V C 2.458 178.517 176.094 -0.058 0.000 1.046 114 V CA 1.992 64.270 62.300 -0.036 0.000 1.007 114 V CB -0.863 30.948 31.823 -0.020 0.000 0.638 114 V HN 0.537 nan 8.190 nan 0.000 0.445 115 A N -0.312 122.455 122.820 -0.088 0.000 1.948 115 A HA -0.206 4.113 4.320 -0.002 0.000 0.220 115 A C 2.227 179.736 177.584 -0.125 0.000 1.177 115 A CA 2.019 54.008 52.037 -0.081 0.000 0.636 115 A CB -0.625 18.325 19.000 -0.083 0.000 0.815 115 A HN 0.524 nan 8.150 nan 0.000 0.449 116 L N -1.222 119.817 121.223 -0.308 0.000 2.017 116 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 116 L C 2.683 179.387 176.870 -0.276 0.000 1.073 116 L CA 1.790 56.257 54.840 -0.623 0.000 0.745 116 L CB -0.483 40.643 42.059 -1.556 0.000 0.894 116 L HN 0.447 nan 8.230 nan 0.000 0.432 117 E N 0.849 121.025 120.200 -0.041 0.000 2.110 117 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 117 E C 2.319 179.049 176.600 0.218 0.000 0.988 117 E CA 2.029 58.566 56.400 0.228 0.000 0.804 117 E CB -0.052 29.750 29.700 0.169 0.000 0.745 117 E HN 0.290 nan 8.360 nan 0.000 0.458 118 K N 0.332 120.798 120.400 0.111 0.000 2.002 118 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 118 K C 2.444 179.129 176.600 0.143 0.000 1.048 118 K CA 1.733 58.082 56.287 0.104 0.000 0.930 118 K CB -1.529 31.003 32.500 0.053 0.000 0.714 118 K HN 0.201 nan 8.250 nan 0.000 0.438 119 S N -0.560 115.231 115.700 0.153 0.000 2.359 119 S HA -0.146 4.323 4.470 -0.002 0.000 0.224 119 S C 1.845 176.650 174.600 0.343 0.000 1.035 119 S CA 1.710 60.043 58.200 0.221 0.000 1.018 119 S CB -0.514 62.841 63.200 0.259 0.000 0.876 119 S HN 0.582 nan 8.310 nan 0.000 0.448 120 F N 1.922 122.037 119.950 0.276 0.000 2.161 120 F HA 0.011 4.537 4.527 -0.003 0.000 0.300 120 F C 1.807 177.735 175.800 0.214 0.000 1.089 120 F CA 1.398 59.608 58.000 0.349 0.000 1.282 120 F CB -0.315 38.850 39.000 0.276 0.000 1.010 120 F HN 0.206 nan 8.300 nan 0.000 0.485 121 L N -0.201 121.142 121.223 0.200 0.000 2.191 121 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 121 L C 2.189 179.049 176.870 -0.017 0.000 1.103 121 L CA 1.392 56.268 54.840 0.060 0.000 0.769 121 L CB -0.560 41.570 42.059 0.120 0.000 0.908 121 L HN 0.250 nan 8.230 nan 0.000 0.438 122 E N -0.571 119.641 120.200 0.019 0.000 2.057 122 E HA -0.045 4.304 4.350 -0.002 0.000 0.190 122 E C 0.445 177.024 176.600 -0.035 0.000 0.969 122 E CA 0.396 56.798 56.400 0.003 0.000 0.812 122 E CB 0.195 29.916 29.700 0.033 0.000 0.777 122 E HN 0.182 nan 8.360 nan 0.000 0.455 123 N N 0.211 118.898 118.700 -0.022 0.000 2.519 123 N HA 0.053 4.792 4.740 -0.002 0.000 0.286 123 N C -0.052 175.416 175.510 -0.070 0.000 1.079 123 N CA -0.035 52.982 53.050 -0.055 0.000 0.878 123 N CB 1.335 39.806 38.487 -0.027 0.000 1.375 123 N HN -0.083 nan 8.380 nan 0.000 0.514 124 Q N 1.566 121.218 119.800 -0.246 0.000 2.046 124 Q HA -0.034 4.305 4.340 -0.002 0.000 0.200 124 Q C -0.007 176.064 176.000 0.120 0.000 0.975 124 Q CA 1.057 56.651 55.803 -0.349 0.000 0.836 124 Q CB 0.177 28.663 28.738 -0.421 0.000 0.896 124 Q HN 0.399 nan 8.270 nan 0.000 0.428 125 K N 2.086 122.491 120.400 0.008 0.000 2.360 125 K HA 0.218 4.537 4.320 -0.002 0.000 0.235 125 K C -2.469 174.062 176.600 -0.115 0.000 1.077 125 K CA -1.972 54.312 56.287 -0.004 0.000 1.035 125 K CB 0.834 33.337 32.500 0.006 0.000 1.623 125 K HN 0.016 nan 8.250 nan 0.000 0.462 126 P HA 0.001 nan 4.420 nan 0.000 0.272 126 P C -0.275 176.898 177.300 -0.211 0.000 1.230 126 P CA -0.176 62.731 63.100 -0.322 0.000 0.788 126 P CB 0.874 32.165 31.700 -0.682 0.000 0.949 127 T N -1.880 112.589 114.554 -0.143 0.000 2.913 127 T HA 0.164 4.513 4.350 -0.002 0.000 0.287 127 T C 1.427 176.077 174.700 -0.083 0.000 1.008 127 T CA -0.353 61.694 62.100 -0.089 0.000 1.067 127 T CB 0.205 69.037 68.868 -0.060 0.000 0.996 127 T HN 0.270 nan 8.240 nan 0.000 0.513 128 S N 1.212 116.880 115.700 -0.053 0.000 2.378 128 S HA -0.190 4.279 4.470 -0.002 0.000 0.229 128 S C 1.930 176.512 174.600 -0.031 0.000 1.052 128 S CA 1.906 60.085 58.200 -0.035 0.000 1.084 128 S CB -0.511 62.679 63.200 -0.018 0.000 0.950 128 S HN 0.868 nan 8.310 nan 0.000 0.440 129 E N 0.412 120.595 120.200 -0.028 0.000 2.110 129 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 129 E C 2.200 178.784 176.600 -0.026 0.000 0.988 129 E CA 0.958 57.346 56.400 -0.021 0.000 0.804 129 E CB -0.131 29.558 29.700 -0.018 0.000 0.745 129 E HN 0.586 nan 8.360 nan 0.000 0.458 130 E N 0.526 120.701 120.200 -0.043 0.000 2.077 130 E HA -0.173 4.175 4.350 -0.002 0.000 0.193 130 E C 2.142 178.714 176.600 -0.047 0.000 0.989 130 E CA 0.787 57.158 56.400 -0.049 0.000 0.800 130 E CB -0.041 29.613 29.700 -0.078 0.000 0.746 130 E HN 0.265 nan 8.360 nan 0.000 0.452 131 I N 0.881 121.411 120.570 -0.066 0.000 2.163 131 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 131 I C 2.412 178.532 176.117 0.005 0.000 1.085 131 I CA 1.224 62.502 61.300 -0.036 0.000 1.347 131 I CB -0.530 37.447 38.000 -0.037 0.000 1.044 131 I HN 0.132 nan 8.210 nan 0.000 0.408 132 T N 1.039 115.592 114.554 -0.002 0.000 2.684 132 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 132 T C 1.979 176.683 174.700 0.006 0.000 1.036 132 T CA 1.393 63.496 62.100 0.006 0.000 1.148 132 T CB -0.195 68.674 68.868 0.001 0.000 0.863 132 T HN 0.205 nan 8.240 nan 0.000 0.436 133 M N 0.462 120.062 119.600 0.000 0.000 2.106 133 M HA -0.067 4.412 4.480 -0.002 0.000 0.259 133 M C 2.371 178.676 176.300 0.007 0.000 1.068 133 M CA 1.615 56.916 55.300 0.001 0.000 1.100 133 M CB -1.009 31.589 32.600 -0.003 0.000 1.351 133 M HN 0.311 nan 8.290 nan 0.000 0.404 134 I N -0.136 120.444 120.570 0.016 0.000 2.286 134 I HA -0.199 3.969 4.170 -0.002 0.000 0.245 134 I C 2.674 178.800 176.117 0.015 0.000 1.104 134 I CA 1.018 62.334 61.300 0.025 0.000 1.397 134 I CB -0.683 37.355 38.000 0.064 0.000 1.072 134 I HN 0.205 nan 8.210 nan 0.000 0.417 135 A N 0.414 123.246 122.820 0.021 0.000 1.940 135 A HA -0.297 4.022 4.320 -0.002 0.000 0.219 135 A C 2.155 179.741 177.584 0.004 0.000 1.176 135 A CA 2.158 54.203 52.037 0.013 0.000 0.631 135 A CB -0.691 18.322 19.000 0.022 0.000 0.814 135 A HN 0.513 nan 8.150 nan 0.000 0.446 136 D N -1.010 119.393 120.400 0.005 0.000 2.097 136 D HA -0.200 4.439 4.640 -0.002 0.000 0.197 136 D C 1.995 178.294 176.300 -0.002 0.000 0.984 136 D CA 1.630 55.631 54.000 0.002 0.000 0.826 136 D CB -0.178 40.623 40.800 0.002 0.000 0.973 136 D HN 0.634 nan 8.370 nan 0.000 0.460 137 Q N -0.382 119.416 119.800 -0.003 0.000 2.378 137 Q HA 0.018 4.357 4.340 -0.002 0.000 0.205 137 Q C 1.558 177.550 176.000 -0.013 0.000 0.954 137 Q CA 0.305 56.105 55.803 -0.006 0.000 0.901 137 Q CB 0.270 29.006 28.738 -0.004 0.000 0.981 137 Q HN 0.323 nan 8.270 nan 0.000 0.483 138 L N 1.227 122.440 121.223 -0.017 0.000 2.872 138 L HA 0.160 4.498 4.340 -0.002 0.000 0.245 138 L C 0.071 176.925 176.870 -0.026 0.000 1.211 138 L CA 0.313 55.135 54.840 -0.031 0.000 1.013 138 L CB -0.289 41.739 42.059 -0.052 0.000 1.326 138 L HN 0.352 nan 8.230 nan 0.000 0.525 139 N N -1.553 117.138 118.700 -0.015 0.000 2.758 139 N HA -0.315 4.423 4.740 -0.002 0.000 0.245 139 N C -0.041 175.463 175.510 -0.009 0.000 1.059 139 N CA 1.679 54.722 53.050 -0.011 0.000 0.900 139 N CB -1.327 37.153 38.487 -0.012 0.000 1.145 139 N HN 0.387 nan 8.380 nan 0.000 0.590 140 M N 0.006 119.599 119.600 -0.011 0.000 2.471 140 M HA 0.228 4.707 4.480 -0.002 0.000 0.309 140 M C 0.580 176.884 176.300 0.006 0.000 1.186 140 M CA -0.735 54.562 55.300 -0.006 0.000 1.008 140 M CB 1.060 33.650 32.600 -0.016 0.000 1.551 140 M HN 0.159 nan 8.290 nan 0.000 0.477 141 E N 1.935 122.143 120.200 0.013 0.000 2.452 141 E HA -0.078 4.271 4.350 -0.002 0.000 0.261 141 E C 0.691 177.310 176.600 0.032 0.000 0.987 141 E CA 0.041 56.454 56.400 0.021 0.000 0.926 141 E CB 0.782 30.497 29.700 0.025 0.000 0.934 141 E HN 0.582 nan 8.360 nan 0.000 0.452 142 K N 3.823 124.243 120.400 0.033 0.000 2.020 142 K HA -0.305 4.014 4.320 -0.002 0.000 0.212 142 K C 1.628 178.267 176.600 0.064 0.000 1.050 142 K CA 2.207 58.520 56.287 0.044 0.000 0.929 142 K CB -0.124 32.396 32.500 0.033 0.000 0.714 142 K HN 0.591 nan 8.250 nan 0.000 0.443 143 E N 0.655 120.889 120.200 0.057 0.000 2.070 143 E HA -0.162 4.186 4.350 -0.002 0.000 0.197 143 E C 1.854 178.509 176.600 0.092 0.000 1.004 143 E CA 1.762 58.203 56.400 0.068 0.000 0.805 143 E CB -0.285 29.446 29.700 0.052 0.000 0.744 143 E HN 0.201 nan 8.360 nan 0.000 0.451 144 V N 0.338 120.300 119.914 0.081 0.000 2.688 144 V HA -0.237 3.882 4.120 -0.002 0.000 0.256 144 V C 2.058 178.242 176.094 0.149 0.000 1.084 144 V CA 1.424 63.782 62.300 0.097 0.000 1.103 144 V CB -0.451 31.410 31.823 0.063 0.000 0.688 144 V HN 0.263 nan 8.190 nan 0.000 0.480 145 I N -0.491 120.171 120.570 0.153 0.000 2.339 145 I HA -0.067 4.102 4.170 -0.002 0.000 0.245 145 I C 2.525 178.878 176.117 0.394 0.000 1.096 145 I CA 1.281 62.728 61.300 0.245 0.000 1.408 145 I CB -0.651 37.468 38.000 0.198 0.000 1.092 145 I HN 0.145 nan 8.210 nan 0.000 0.423 146 R N 0.539 121.198 120.500 0.265 0.000 2.091 146 R HA -0.155 4.183 4.340 -0.002 0.000 0.238 146 R C 2.179 178.640 176.300 0.268 0.000 1.136 146 R CA 1.757 58.008 56.100 0.251 0.000 0.959 146 R CB -0.264 30.118 30.300 0.136 0.000 0.856 146 R HN 0.197 nan 8.270 nan 0.000 0.437 147 V N -0.236 119.802 119.914 0.207 0.000 2.343 147 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 147 V C 1.914 178.111 176.094 0.170 0.000 1.051 147 V CA 1.948 64.340 62.300 0.154 0.000 1.036 147 V CB -0.691 31.200 31.823 0.114 0.000 0.654 147 V HN 0.550 nan 8.190 nan 0.000 0.451 148 W N 0.059 121.381 121.300 0.036 0.000 2.358 148 W HA -0.196 4.469 4.660 0.008 0.000 0.303 148 W C 2.124 178.575 176.519 -0.112 0.000 1.208 148 W CA 1.413 58.719 57.345 -0.065 0.000 1.274 148 W CB -0.320 29.072 29.460 -0.113 0.000 1.138 148 W HN 0.236 nan 8.180 nan 0.000 0.515 149 F N -0.191 119.958 119.950 0.331 0.000 2.293 149 F HA -0.185 4.338 4.527 -0.006 0.000 0.300 149 F C 2.397 178.195 175.800 -0.003 0.000 1.086 149 F CA 1.457 59.581 58.000 0.208 0.000 1.375 149 F CB -0.754 38.435 39.000 0.316 0.000 1.045 149 F HN -0.112 nan 8.300 nan 0.000 0.516 150 C N -0.684 118.705 119.300 0.148 0.000 2.475 150 C HA -0.052 4.407 4.460 -0.002 0.000 0.279 150 C C 2.499 177.437 174.990 -0.086 0.000 1.322 150 C CA 0.349 59.399 59.018 0.054 0.000 1.734 150 C CB -1.041 26.737 27.740 0.063 0.000 2.005 150 C HN 0.411 nan 8.230 nan 0.000 0.495 151 N N 1.138 119.719 118.700 -0.197 0.000 2.216 151 N HA -0.085 4.654 4.740 -0.002 0.000 0.183 151 N C 1.897 177.131 175.510 -0.461 0.000 1.017 151 N CA 0.986 53.858 53.050 -0.296 0.000 0.861 151 N CB -0.432 37.855 38.487 -0.333 0.000 0.986 151 N HN 0.411 nan 8.380 nan 0.000 0.428 152 R N 1.404 121.446 120.500 -0.763 0.000 2.081 152 R HA 0.085 4.424 4.340 -0.002 0.000 0.235 152 R C 1.965 177.897 176.300 -0.614 0.000 1.131 152 R CA 1.244 56.725 56.100 -1.031 0.000 0.960 152 R CB -0.223 28.985 30.300 -1.819 0.000 0.856 152 R HN 0.046 nan 8.270 nan 0.000 0.436 153 R N -0.536 119.795 120.500 -0.281 0.000 2.148 153 R HA -0.093 4.246 4.340 -0.002 0.000 0.227 153 R C 2.554 178.828 176.300 -0.043 0.000 1.103 153 R CA 1.864 57.969 56.100 0.009 0.000 0.983 153 R CB -0.287 30.091 30.300 0.131 0.000 0.874 153 R HN 0.499 nan 8.270 nan 0.000 0.451 154 Q N 1.076 120.806 119.800 -0.116 0.000 2.096 154 Q HA -0.101 4.238 4.340 -0.002 0.000 0.197 154 Q C 1.834 177.767 176.000 -0.112 0.000 0.964 154 Q CA 1.571 57.317 55.803 -0.094 0.000 0.838 154 Q CB -0.368 28.309 28.738 -0.103 0.000 0.906 154 Q HN 0.413 nan 8.270 nan 0.000 0.444 155 K N 0.083 120.371 120.400 -0.186 0.000 2.097 155 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 155 K C 2.225 178.757 176.600 -0.113 0.000 1.049 155 K CA 1.348 57.531 56.287 -0.173 0.000 0.933 155 K CB 0.042 32.384 32.500 -0.263 0.000 0.717 155 K HN 0.477 nan 8.250 nan 0.000 0.442 156 E N 1.651 121.790 120.200 -0.101 0.000 2.110 156 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 156 E C 1.768 178.377 176.600 0.015 0.000 0.988 156 E CA 1.481 57.883 56.400 0.003 0.000 0.804 156 E CB 0.062 29.841 29.700 0.132 0.000 0.745 156 E HN -0.006 nan 8.360 nan 0.000 0.458 157 K N 0.159 120.559 120.400 0.000 0.000 2.097 157 K HA 0.020 4.339 4.320 -0.002 0.000 0.206 157 K C 1.911 178.507 176.600 -0.007 0.000 1.049 157 K CA 1.110 57.399 56.287 0.003 0.000 0.933 157 K CB 0.029 32.528 32.500 -0.003 0.000 0.717 157 K HN 0.037 nan 8.250 nan 0.000 0.442 158 R N -0.280 120.206 120.500 -0.023 0.000 2.280 158 R HA 0.063 4.402 4.340 -0.002 0.000 0.207 158 R C 1.640 177.929 176.300 -0.017 0.000 1.043 158 R CA 0.871 56.957 56.100 -0.024 0.000 1.006 158 R CB -0.022 30.256 30.300 -0.037 0.000 0.885 158 R HN 0.279 nan 8.270 nan 0.000 0.467 159 I N -0.555 120.009 120.570 -0.011 0.000 3.172 159 I HA -0.019 4.150 4.170 -0.002 0.000 0.278 159 I C -0.229 175.892 176.117 0.007 0.000 1.174 159 I CA 0.486 61.785 61.300 -0.003 0.000 1.445 159 I CB 0.218 38.219 38.000 0.002 0.000 1.175 159 I HN -0.035 nan 8.210 nan 0.000 0.447 160 N N 1.596 120.303 118.700 0.012 0.000 2.727 160 N HA 0.240 4.979 4.740 -0.002 0.000 0.252 160 N C -2.352 173.166 175.510 0.013 0.000 1.283 160 N CA -0.945 52.114 53.050 0.015 0.000 0.782 160 N CB 0.866 39.368 38.487 0.025 0.000 1.199 160 N HN 0.046 nan 8.380 nan 0.000 0.520 161 P HA 0.000 nan 4.420 nan 0.000 0.216 161 P CA 0.000 63.103 63.100 0.006 0.000 0.800 161 P CB 0.000 31.701 31.700 0.002 0.000 0.726