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 1q6w_1_C DATA FIRST_RESID 7 DATA SEQUENCE IMARNPIYFE SIQIGEKIEG LPRTVTETDI WTFAYLTADF FPLHTDVEFA DATA SEQUENCE KKTIFGKPIA QGXLVLSIAL GXVDQVILSN YDVSSVIAFF GIKDVRFLRP DATA SEQUENCE VFIGDTIAAS AEVVEKQDFD EKSGVVTYKL EVKNQRGELV LTALYSALIR DATA SEQUENCE KTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.095 176.117 -0.037 0.000 1.063 7 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 7 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 8 M N 1.701 121.277 119.600 -0.040 0.000 2.383 8 M HA 0.757 5.237 4.480 -0.000 0.000 0.325 8 M C -0.635 175.631 176.300 -0.057 0.000 1.092 8 M CA -0.731 54.546 55.300 -0.038 0.000 0.961 8 M CB 2.008 34.594 32.600 -0.023 0.000 1.672 8 M HN 0.572 nan 8.290 nan 0.000 0.438 9 A N 5.595 128.380 122.820 -0.058 0.000 2.507 9 A HA 0.153 4.473 4.320 -0.000 0.000 0.281 9 A C 0.449 178.001 177.584 -0.053 0.000 1.154 9 A CA -0.029 51.960 52.037 -0.080 0.000 0.828 9 A CB -0.468 18.503 19.000 -0.049 0.000 1.069 9 A HN 0.974 nan 8.150 nan 0.000 0.522 10 R N 3.706 124.157 120.500 -0.082 0.000 2.971 10 R HA 0.032 4.372 4.340 -0.000 0.000 0.278 10 R C -0.138 176.191 176.300 0.048 0.000 1.022 10 R CA -0.303 55.786 56.100 -0.018 0.000 1.187 10 R CB 0.173 30.458 30.300 -0.025 0.000 1.126 10 R HN 0.672 nan 8.270 nan 0.000 0.510 11 N N 1.500 120.246 118.700 0.076 0.000 2.344 11 N HA 0.043 4.783 4.740 -0.000 0.000 0.236 11 N C -2.040 173.541 175.510 0.119 0.000 1.279 11 N CA -0.527 52.578 53.050 0.093 0.000 0.882 11 N CB 0.055 38.605 38.487 0.105 0.000 1.110 11 N HN 0.550 nan 8.380 nan 0.000 0.436 12 P HA -0.031 nan 4.420 nan 0.000 0.267 12 P C -0.456 176.708 177.300 -0.227 0.000 1.195 12 P CA 0.438 63.462 63.100 -0.127 0.000 0.773 12 P CB 0.307 31.844 31.700 -0.273 0.000 0.837 13 I N -0.387 119.971 120.570 -0.354 0.000 2.362 13 I HA 0.435 4.605 4.170 -0.000 0.000 0.289 13 I C -0.370 175.510 176.117 -0.394 0.000 0.994 13 I CA -1.216 59.884 61.300 -0.334 0.000 1.158 13 I CB 0.763 38.475 38.000 -0.481 0.000 1.315 13 I HN 0.168 nan 8.210 nan 0.000 0.451 14 Y N 3.691 123.980 120.300 -0.019 0.000 2.458 14 Y HA 0.322 4.872 4.550 -0.000 0.000 0.322 14 Y C 0.979 176.918 175.900 0.065 0.000 1.259 14 Y CA -0.527 57.596 58.100 0.038 0.000 1.302 14 Y CB 0.524 39.014 38.460 0.050 0.000 1.314 14 Y HN 0.586 nan 8.280 nan 0.000 0.509 15 F N 1.876 121.901 119.950 0.126 0.000 2.087 15 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 15 F C 2.168 177.979 175.800 0.019 0.000 1.100 15 F CA 2.263 60.286 58.000 0.038 0.000 1.226 15 F CB -0.089 38.932 39.000 0.034 0.000 0.983 15 F HN 0.646 nan 8.300 nan 0.000 0.479 16 E N -0.863 119.336 120.200 -0.003 0.000 2.268 16 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 16 E C 2.165 178.695 176.600 -0.117 0.000 0.995 16 E CA 1.216 57.540 56.400 -0.126 0.000 0.836 16 E CB -0.955 28.739 29.700 -0.010 0.000 0.763 16 E HN 0.389 nan 8.360 nan 0.000 0.491 17 S N 0.803 116.477 115.700 -0.044 0.000 2.406 17 S HA 0.017 4.487 4.470 -0.000 0.000 0.228 17 S C 1.083 175.616 174.600 -0.112 0.000 1.020 17 S CA 0.194 58.366 58.200 -0.047 0.000 0.965 17 S CB -0.005 63.194 63.200 -0.002 0.000 0.798 17 S HN 0.175 nan 8.310 nan 0.000 0.488 18 I N 3.811 124.281 120.570 -0.167 0.000 2.517 18 I HA 0.127 4.297 4.170 -0.000 0.000 0.285 18 I C 0.361 176.342 176.117 -0.227 0.000 1.106 18 I CA 0.195 61.381 61.300 -0.190 0.000 1.402 18 I CB -0.455 37.427 38.000 -0.197 0.000 1.399 18 I HN 0.382 nan 8.210 nan 0.000 0.535 19 Q N 6.245 125.946 119.800 -0.165 0.000 2.353 19 Q HA 0.622 4.961 4.340 -0.000 0.000 0.268 19 Q C -0.575 175.339 176.000 -0.142 0.000 1.045 19 Q CA -0.925 54.785 55.803 -0.156 0.000 0.811 19 Q CB 2.333 31.006 28.738 -0.109 0.000 1.305 19 Q HN 0.441 nan 8.270 nan 0.000 0.447 20 I N 2.152 122.631 120.570 -0.151 0.000 2.826 20 I HA -0.028 4.142 4.170 -0.000 0.000 0.295 20 I C 1.176 177.237 176.117 -0.093 0.000 1.213 20 I CA 1.968 63.187 61.300 -0.136 0.000 1.436 20 I CB 0.035 37.962 38.000 -0.122 0.000 1.348 20 I HN 1.172 nan 8.210 nan 0.000 0.570 21 G N 4.198 112.948 108.800 -0.083 0.000 2.259 21 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 21 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 21 G C 0.123 175.005 174.900 -0.030 0.000 1.001 21 G CA -0.524 44.547 45.100 -0.049 0.000 0.627 21 G HN 0.632 nan 8.290 nan 0.000 0.501 22 E N 1.146 121.326 120.200 -0.033 0.000 2.414 22 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 22 E C 0.104 176.720 176.600 0.027 0.000 1.000 22 E CA 0.424 56.824 56.400 -0.000 0.000 0.914 22 E CB 0.918 30.619 29.700 0.001 0.000 0.948 22 E HN 0.389 nan 8.360 nan 0.000 0.444 23 K N 3.443 123.867 120.400 0.041 0.000 2.316 23 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 23 K C -1.157 175.483 176.600 0.066 0.000 0.934 23 K CA -0.609 55.712 56.287 0.056 0.000 0.802 23 K CB 1.038 33.561 32.500 0.038 0.000 1.171 23 K HN 0.415 nan 8.250 nan 0.000 0.426 24 I N 2.724 123.340 120.570 0.077 0.000 2.404 24 I HA 0.221 4.391 4.170 -0.000 0.000 0.293 24 I C -0.601 175.545 176.117 0.047 0.000 0.992 24 I CA -0.806 60.533 61.300 0.066 0.000 1.149 24 I CB 1.900 39.941 38.000 0.069 0.000 1.315 24 I HN 0.581 nan 8.210 nan 0.000 0.446 25 E N 4.189 124.410 120.200 0.034 0.000 2.113 25 E HA 0.464 4.814 4.350 -0.000 0.000 0.273 25 E C 0.007 176.616 176.600 0.015 0.000 0.924 25 E CA -0.257 56.157 56.400 0.024 0.000 0.764 25 E CB 1.484 31.196 29.700 0.020 0.000 1.104 25 E HN 0.682 nan 8.360 nan 0.000 0.406 26 G N 3.278 112.084 108.800 0.011 0.000 2.572 26 G HA2 0.238 4.198 3.960 -0.000 0.000 0.261 26 G HA3 0.238 4.198 3.960 -0.000 0.000 0.261 26 G C -0.642 174.258 174.900 -0.001 0.000 1.197 26 G CA -0.652 44.448 45.100 0.000 0.000 0.870 26 G HN 0.526 nan 8.290 nan 0.000 0.548 27 L N 1.920 123.140 121.223 -0.005 0.000 2.313 27 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 27 L C -1.848 175.019 176.870 -0.004 0.000 1.092 27 L CA -1.154 53.683 54.840 -0.004 0.000 0.831 27 L CB 0.900 42.955 42.059 -0.007 0.000 1.159 27 L HN 0.242 nan 8.230 nan 0.000 0.442 28 P HA 0.295 nan 4.420 nan 0.000 0.269 28 P C -1.329 175.971 177.300 -0.001 0.000 1.209 28 P CA -0.060 63.040 63.100 -0.000 0.000 0.776 28 P CB 0.489 32.192 31.700 0.004 0.000 0.876 29 R N -0.733 119.766 120.500 -0.002 0.000 2.604 29 R HA 0.568 4.908 4.340 -0.000 0.000 0.270 29 R C -1.325 174.975 176.300 -0.000 0.000 1.052 29 R CA -0.816 55.283 56.100 -0.002 0.000 0.902 29 R CB 0.340 30.636 30.300 -0.006 0.000 1.233 29 R HN 0.150 nan 8.270 nan 0.000 0.455 30 T N 2.187 116.744 114.554 0.005 0.000 2.761 30 T HA 0.095 4.445 4.350 -0.000 0.000 0.296 30 T C 0.190 174.894 174.700 0.006 0.000 0.934 30 T CA -0.452 61.654 62.100 0.010 0.000 1.091 30 T CB 1.120 69.997 68.868 0.015 0.000 0.896 30 T HN 0.421 nan 8.240 nan 0.000 0.515 31 V N 4.697 124.613 119.914 0.003 0.000 2.585 31 V HA 0.424 4.544 4.120 -0.000 0.000 0.296 31 V C 0.467 176.570 176.094 0.016 0.000 1.035 31 V CA 0.571 62.867 62.300 -0.006 0.000 1.084 31 V CB 1.229 33.035 31.823 -0.028 0.000 0.953 31 V HN 1.000 nan 8.190 nan 0.000 0.483 32 T N 3.444 118.010 114.554 0.019 0.000 2.888 32 T HA 0.306 4.656 4.350 -0.000 0.000 0.288 32 T C 0.836 175.575 174.700 0.065 0.000 1.063 32 T CA 0.194 62.316 62.100 0.036 0.000 1.010 32 T CB 1.759 70.641 68.868 0.024 0.000 1.214 32 T HN 0.920 nan 8.240 nan 0.000 0.533 33 E N 0.345 120.586 120.200 0.068 0.000 2.058 33 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 33 E C 1.598 178.291 176.600 0.154 0.000 0.997 33 E CA 2.045 58.513 56.400 0.114 0.000 0.801 33 E CB -0.336 29.330 29.700 -0.057 0.000 0.746 33 E HN 0.758 nan 8.360 nan 0.000 0.450 34 T N 1.423 116.009 114.554 0.054 0.000 2.699 34 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 34 T C 1.310 176.061 174.700 0.085 0.000 1.036 34 T CA 1.523 63.660 62.100 0.062 0.000 1.147 34 T CB -0.384 68.504 68.868 0.034 0.000 0.862 34 T HN 0.228 nan 8.240 nan 0.000 0.446 35 D N 0.912 121.350 120.400 0.064 0.000 2.092 35 D HA -0.078 4.561 4.640 -0.000 0.000 0.193 35 D C 2.225 178.544 176.300 0.031 0.000 0.994 35 D CA 0.866 54.888 54.000 0.036 0.000 0.828 35 D CB -0.286 40.516 40.800 0.003 0.000 0.963 35 D HN 0.244 nan 8.370 nan 0.000 0.450 36 I N 0.126 120.728 120.570 0.053 0.000 2.127 36 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 36 I C 2.637 178.669 176.117 -0.140 0.000 1.075 36 I CA 1.083 62.367 61.300 -0.027 0.000 1.334 36 I CB -1.251 36.797 38.000 0.080 0.000 1.040 36 I HN 0.262 nan 8.210 nan 0.000 0.405 37 W N 1.524 122.664 121.300 -0.267 0.000 2.363 37 W HA -0.184 4.476 4.660 -0.000 0.000 0.296 37 W C 2.695 178.767 176.519 -0.745 0.000 1.212 37 W CA 1.595 58.623 57.345 -0.527 0.000 1.260 37 W CB -0.601 28.570 29.460 -0.482 0.000 1.131 37 W HN 0.201 nan 8.180 nan 0.000 0.530 38 T N 0.588 115.014 114.554 -0.214 0.000 2.708 38 T HA -0.254 4.096 4.350 -0.000 0.000 0.266 38 T C 1.434 176.086 174.700 -0.081 0.000 1.037 38 T CA 1.607 63.646 62.100 -0.102 0.000 1.146 38 T CB -0.757 68.141 68.868 0.050 0.000 0.865 38 T HN 0.008 nan 8.240 nan 0.000 0.435 39 F N 1.934 121.754 119.950 -0.217 0.000 2.134 39 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 39 F C 2.422 178.044 175.800 -0.297 0.000 1.097 39 F CA 0.871 58.739 58.000 -0.220 0.000 1.264 39 F CB -0.598 38.251 39.000 -0.251 0.000 1.001 39 F HN 0.136 nan 8.300 nan 0.000 0.479 40 A N -0.429 122.138 122.820 -0.422 0.000 1.902 40 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 40 A C 2.036 179.367 177.584 -0.422 0.000 1.181 40 A CA 1.710 53.308 52.037 -0.733 0.000 0.623 40 A CB -1.389 16.706 19.000 -1.510 0.000 0.818 40 A HN 0.470 nan 8.150 nan 0.000 0.443 41 Y N -0.727 119.429 120.300 -0.240 0.000 2.070 41 Y HA -0.167 4.383 4.550 -0.000 0.000 0.280 41 Y C 2.295 178.149 175.900 -0.077 0.000 1.148 41 Y CA 0.924 59.026 58.100 0.003 0.000 1.125 41 Y CB -1.371 37.134 38.460 0.075 0.000 0.975 41 Y HN 0.302 nan 8.280 nan 0.000 0.492 42 L N 0.146 121.377 121.223 0.014 0.000 2.043 42 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 42 L C 2.214 178.962 176.870 -0.203 0.000 1.075 42 L CA 2.714 57.486 54.840 -0.112 0.000 0.752 42 L CB -1.116 40.825 42.059 -0.197 0.000 0.891 42 L HN 0.439 nan 8.230 nan 0.000 0.432 43 T N -3.492 110.854 114.554 -0.346 0.000 3.086 43 T HA 0.399 4.749 4.350 -0.000 0.000 0.250 43 T C 1.124 175.739 174.700 -0.142 0.000 1.074 43 T CA 0.275 62.186 62.100 -0.314 0.000 0.988 43 T CB -0.347 68.210 68.868 -0.519 0.000 0.988 43 T HN 0.711 nan 8.240 nan 0.000 0.530 44 A N 1.166 123.960 122.820 -0.043 0.000 2.771 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.294 44 A C 0.245 177.898 177.584 0.116 0.000 1.500 44 A CA 1.050 53.147 52.037 0.100 0.000 0.829 44 A CB -2.328 16.706 19.000 0.057 0.000 0.998 44 A HN 0.709 nan 8.150 nan 0.000 0.526 45 D N -1.139 119.263 120.400 0.002 0.000 2.454 45 D HA 0.569 5.209 4.640 -0.000 0.000 0.247 45 D C -0.650 175.597 176.300 -0.088 0.000 1.129 45 D CA -0.522 53.481 54.000 0.006 0.000 0.877 45 D CB -0.018 40.747 40.800 -0.058 0.000 1.082 45 D HN 0.126 nan 8.370 nan 0.000 0.537 46 F N 4.055 123.986 119.950 -0.032 0.000 2.611 46 F HA 0.288 4.815 4.527 -0.000 0.000 0.321 46 F C 0.144 175.903 175.800 -0.069 0.000 1.208 46 F CA -0.882 57.069 58.000 -0.082 0.000 1.249 46 F CB -0.149 38.791 39.000 -0.100 0.000 1.514 46 F HN 0.269 nan 8.300 nan 0.000 0.561 47 F N 5.370 125.275 119.950 -0.075 0.000 2.571 47 F HA 0.159 4.686 4.527 -0.000 0.000 0.384 47 F C -0.991 174.630 175.800 -0.298 0.000 1.058 47 F CA -2.481 55.425 58.000 -0.156 0.000 1.200 47 F CB 0.680 39.623 39.000 -0.094 0.000 1.077 47 F HN 0.129 nan 8.300 nan 0.000 0.558 48 P HA -0.276 nan 4.420 nan 0.000 0.218 48 P C 1.989 178.861 177.300 -0.713 0.000 1.146 48 P CA 1.447 63.981 63.100 -0.943 0.000 0.820 48 P CB 0.118 30.840 31.700 -1.629 0.000 0.778 49 L N -1.221 119.567 121.223 -0.725 0.000 2.191 49 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 49 L C 2.402 179.122 176.870 -0.251 0.000 1.103 49 L CA 1.575 56.289 54.840 -0.211 0.000 0.769 49 L CB -0.483 41.529 42.059 -0.077 0.000 0.908 49 L HN 0.109 nan 8.230 nan 0.000 0.438 50 H N -2.089 116.952 119.070 -0.048 0.000 2.557 50 H HA 0.113 4.669 4.556 -0.000 0.000 0.281 50 H C 1.506 176.703 175.328 -0.217 0.000 0.990 50 H CA 1.417 57.383 56.048 -0.135 0.000 1.278 50 H CB 0.189 29.816 29.762 -0.224 0.000 1.451 50 H HN 0.358 nan 8.280 nan 0.000 0.516 51 T N -1.833 112.639 114.554 -0.137 0.000 3.231 51 T HA 0.108 4.458 4.350 -0.000 0.000 0.292 51 T C -0.038 174.769 174.700 0.179 0.000 1.001 51 T CA -0.424 61.597 62.100 -0.131 0.000 0.920 51 T CB 0.442 69.068 68.868 -0.403 0.000 1.140 51 T HN -0.025 nan 8.240 nan 0.000 0.525 52 D N 1.108 121.576 120.400 0.113 0.000 2.420 52 D HA 0.303 4.943 4.640 -0.000 0.000 0.255 52 D C 1.234 177.652 176.300 0.197 0.000 1.185 52 D CA -0.478 53.607 54.000 0.143 0.000 0.904 52 D CB 1.812 42.634 40.800 0.036 0.000 1.102 52 D HN -0.072 nan 8.370 nan 0.000 0.534 53 V N 3.605 123.644 119.914 0.208 0.000 2.324 53 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 53 V C 2.154 178.344 176.094 0.158 0.000 1.060 53 V CA 1.752 64.159 62.300 0.180 0.000 1.042 53 V CB -0.231 31.679 31.823 0.145 0.000 0.650 53 V HN 0.474 nan 8.190 nan 0.000 0.450 54 E N -0.657 119.631 120.200 0.147 0.000 2.077 54 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 54 E C 1.822 178.507 176.600 0.142 0.000 0.989 54 E CA 1.309 57.781 56.400 0.120 0.000 0.800 54 E CB -0.426 29.334 29.700 0.100 0.000 0.746 54 E HN 0.615 nan 8.360 nan 0.000 0.452 55 F N 0.673 120.633 119.950 0.017 0.000 2.102 55 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 55 F C 2.039 177.849 175.800 0.016 0.000 1.105 55 F CA 1.503 59.499 58.000 -0.007 0.000 1.239 55 F CB -0.593 38.373 39.000 -0.056 0.000 0.991 55 F HN 0.037 nan 8.300 nan 0.000 0.474 56 A N 0.487 123.532 122.820 0.374 0.000 1.948 56 A HA -0.261 4.059 4.320 -0.000 0.000 0.220 56 A C 2.240 179.910 177.584 0.143 0.000 1.177 56 A CA 2.036 54.243 52.037 0.284 0.000 0.636 56 A CB -0.799 18.355 19.000 0.257 0.000 0.815 56 A HN 0.502 nan 8.150 nan 0.000 0.449 57 K N -0.191 120.265 120.400 0.093 0.000 2.113 57 K HA -0.167 4.153 4.320 -0.000 0.000 0.208 57 K C 1.472 178.069 176.600 -0.006 0.000 1.047 57 K CA 1.761 58.077 56.287 0.048 0.000 0.928 57 K CB -0.169 32.352 32.500 0.035 0.000 0.716 57 K HN 0.482 nan 8.250 nan 0.000 0.446 58 K N 0.876 121.225 120.400 -0.084 0.000 2.505 58 K HA -0.007 4.313 4.320 -0.000 0.000 0.192 58 K C 0.713 177.223 176.600 -0.150 0.000 1.025 58 K CA 0.406 56.609 56.287 -0.139 0.000 1.086 58 K CB 0.292 32.658 32.500 -0.223 0.000 0.840 58 K HN 0.257 nan 8.250 nan 0.000 0.514 59 T N -2.458 112.050 114.554 -0.077 0.000 2.897 59 T HA 0.252 4.602 4.350 -0.000 0.000 0.278 59 T C 1.117 175.813 174.700 -0.006 0.000 0.981 59 T CA -0.894 61.199 62.100 -0.011 0.000 0.973 59 T CB 1.242 70.220 68.868 0.184 0.000 1.092 59 T HN 0.057 nan 8.240 nan 0.000 0.543 60 I N -0.407 120.094 120.570 -0.115 0.000 2.916 60 I HA 0.024 4.194 4.170 -0.000 0.000 0.267 60 I C 0.790 176.737 176.117 -0.282 0.000 1.263 60 I CA 1.060 62.201 61.300 -0.264 0.000 1.471 60 I CB -0.198 37.539 38.000 -0.437 0.000 1.089 60 I HN 0.656 nan 8.210 nan 0.000 0.468 61 F N 0.133 120.151 119.950 0.113 0.000 2.656 61 F HA 0.290 4.817 4.527 -0.000 0.000 0.291 61 F C 2.099 178.016 175.800 0.195 0.000 1.122 61 F CA 0.726 58.849 58.000 0.206 0.000 1.427 61 F CB -0.193 38.949 39.000 0.237 0.000 1.125 61 F HN 0.177 nan 8.300 nan 0.000 0.583 62 G N -0.063 108.905 108.800 0.281 0.000 2.779 62 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.230 62 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.230 62 G C 0.688 175.700 174.900 0.187 0.000 1.243 62 G CA 0.460 45.661 45.100 0.169 0.000 0.769 62 G HN 0.191 nan 8.290 nan 0.000 0.516 63 K N 1.433 121.997 120.400 0.273 0.000 2.258 63 K HA 0.579 4.899 4.320 -0.000 0.000 0.236 63 K C -2.548 174.255 176.600 0.339 0.000 1.008 63 K CA -1.836 54.605 56.287 0.256 0.000 0.869 63 K CB 1.977 34.586 32.500 0.180 0.000 1.171 63 K HN 0.223 nan 8.250 nan 0.000 0.447 64 P HA 0.328 nan 4.420 nan 0.000 0.277 64 P C -0.339 177.071 177.300 0.184 0.000 1.240 64 P CA -0.365 62.863 63.100 0.214 0.000 0.798 64 P CB 0.643 32.478 31.700 0.225 0.000 0.979 65 I N -2.050 118.529 120.570 0.014 0.000 3.002 65 I HA 0.798 4.967 4.170 -0.000 0.000 0.310 65 I C -0.387 175.714 176.117 -0.025 0.000 1.087 65 I CA -1.745 59.460 61.300 -0.159 0.000 1.017 65 I CB 2.102 39.758 38.000 -0.573 0.000 1.226 65 I HN 0.241 nan 8.210 nan 0.000 0.443 66 A N 2.616 125.333 122.820 -0.173 0.000 2.406 66 A HA 0.383 4.703 4.320 -0.000 0.000 0.243 66 A C -0.136 177.186 177.584 -0.437 0.000 1.082 66 A CA -0.151 51.731 52.037 -0.258 0.000 0.786 66 A CB 0.069 18.920 19.000 -0.248 0.000 1.029 66 A HN 0.762 nan 8.150 nan 0.000 0.495 67 Q N 0.438 119.786 119.800 -0.753 0.000 2.327 67 Q HA 0.453 4.793 4.340 -0.000 0.000 0.254 67 Q C 0.932 176.534 176.000 -0.662 0.000 0.952 67 Q CA 0.735 55.985 55.803 -0.921 0.000 0.884 67 Q CB 0.682 28.858 28.738 -0.937 0.000 1.224 67 Q HN 0.922 nan 8.270 nan 0.000 0.422 71 V N 1.173 120.885 119.914 -0.337 0.000 2.343 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 71 V C 2.372 178.408 176.094 -0.097 0.000 1.051 71 V CA 2.144 64.343 62.300 -0.167 0.000 1.036 71 V CB -0.774 30.988 31.823 -0.102 0.000 0.654 71 V HN 0.483 nan 8.190 nan 0.000 0.451 72 L N 0.185 121.374 121.223 -0.058 0.000 2.017 72 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 72 L C 2.529 179.363 176.870 -0.061 0.000 1.073 72 L CA 2.159 56.986 54.840 -0.021 0.000 0.745 72 L CB -0.812 41.275 42.059 0.048 0.000 0.894 72 L HN 0.274 nan 8.230 nan 0.000 0.432 73 S N -0.313 115.339 115.700 -0.080 0.000 2.356 73 S HA -0.134 4.336 4.470 -0.000 0.000 0.223 73 S C 1.999 176.562 174.600 -0.062 0.000 1.032 73 S CA 1.758 59.930 58.200 -0.048 0.000 1.005 73 S CB -0.423 62.775 63.200 -0.004 0.000 0.867 73 S HN 0.470 nan 8.310 nan 0.000 0.449 74 I N 1.520 122.039 120.570 -0.085 0.000 2.286 74 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 74 I C 2.645 178.723 176.117 -0.063 0.000 1.115 74 I CA 0.959 62.219 61.300 -0.068 0.000 1.392 74 I CB -0.533 37.421 38.000 -0.076 0.000 1.065 74 I HN 0.265 nan 8.210 nan 0.000 0.418 75 A N 1.330 124.109 122.820 -0.068 0.000 1.845 75 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 75 A C 2.270 179.800 177.584 -0.090 0.000 1.195 75 A CA 1.399 53.399 52.037 -0.061 0.000 0.616 75 A CB -0.993 17.977 19.000 -0.048 0.000 0.832 75 A HN 0.349 nan 8.150 nan 0.000 0.443 76 L N -0.092 121.049 121.223 -0.137 0.000 2.081 76 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 76 L C 2.003 178.771 176.870 -0.171 0.000 1.080 76 L CA 0.456 55.158 54.840 -0.230 0.000 0.754 76 L CB -1.201 40.683 42.059 -0.293 0.000 0.893 76 L HN 0.513 nan 8.230 nan 0.000 0.433 80 D N 0.421 120.765 120.400 -0.094 0.000 2.178 80 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 80 D C 1.889 178.158 176.300 -0.050 0.000 0.974 80 D CA 1.953 55.897 54.000 -0.093 0.000 0.841 80 D CB 0.176 40.899 40.800 -0.128 0.000 0.953 80 D HN 0.534 nan 8.370 nan 0.000 0.478 81 Q N -0.490 119.284 119.800 -0.043 0.000 2.135 81 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 81 Q C 1.991 177.979 176.000 -0.020 0.000 0.981 81 Q CA 1.181 56.967 55.803 -0.029 0.000 0.856 81 Q CB 0.141 28.863 28.738 -0.027 0.000 0.902 81 Q HN 0.222 nan 8.270 nan 0.000 0.425 82 V N 0.459 120.365 119.914 -0.014 0.000 2.379 82 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 82 V C 2.141 178.243 176.094 0.015 0.000 1.044 82 V CA 1.512 63.810 62.300 -0.005 0.000 1.036 82 V CB -0.394 31.434 31.823 0.008 0.000 0.664 82 V HN 0.388 nan 8.190 nan 0.000 0.453 83 I N -0.653 119.947 120.570 0.050 0.000 2.179 83 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 83 I C 2.373 178.551 176.117 0.102 0.000 1.088 83 I CA 1.150 62.538 61.300 0.145 0.000 1.357 83 I CB -0.368 37.689 38.000 0.094 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 L N 0.776 122.017 121.223 0.030 0.000 2.081 84 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 84 L C 2.474 179.338 176.870 -0.010 0.000 1.080 84 L CA 2.065 56.910 54.840 0.009 0.000 0.754 84 L CB -0.884 41.168 42.059 -0.011 0.000 0.893 84 L HN 0.335 nan 8.230 nan 0.000 0.433 85 S N -3.111 112.570 115.700 -0.032 0.000 2.577 85 S HA 0.136 4.606 4.470 -0.000 0.000 0.219 85 S C 1.123 175.651 174.600 -0.119 0.000 0.962 85 S CA 0.126 58.291 58.200 -0.059 0.000 0.921 85 S CB -0.136 63.034 63.200 -0.050 0.000 0.789 85 S HN 0.427 nan 8.310 nan 0.000 0.497 86 N N -0.590 117.998 118.700 -0.187 0.000 2.168 86 N HA 0.326 5.066 4.740 -0.000 0.000 0.216 86 N C -1.133 173.970 175.510 -0.680 0.000 1.259 86 N CA 0.035 52.814 53.050 -0.451 0.000 0.902 86 N CB 0.730 38.846 38.487 -0.617 0.000 1.079 86 N HN 0.334 nan 8.380 nan 0.000 0.507 87 Y N -0.374 119.910 120.300 -0.026 0.000 2.588 87 Y HA 0.319 4.869 4.550 -0.000 0.000 0.343 87 Y C -0.888 174.986 175.900 -0.043 0.000 1.065 87 Y CA -1.634 56.445 58.100 -0.035 0.000 1.038 87 Y CB 1.016 39.450 38.460 -0.043 0.000 1.297 87 Y HN -0.210 nan 8.280 nan 0.000 0.467 88 D N 1.307 121.788 120.400 0.135 0.000 2.365 88 D HA 0.161 4.801 4.640 -0.000 0.000 0.237 88 D C 0.581 176.886 176.300 0.009 0.000 1.190 88 D CA -0.097 53.930 54.000 0.044 0.000 0.867 88 D CB 1.304 42.116 40.800 0.020 0.000 1.050 88 D HN 0.455 nan 8.370 nan 0.000 0.491 89 V N 2.137 122.056 119.914 0.009 0.000 3.602 89 V HA -0.006 4.114 4.120 -0.000 0.000 0.289 89 V C 1.574 177.645 176.094 -0.038 0.000 1.265 89 V CA 0.734 63.021 62.300 -0.021 0.000 1.202 89 V CB -1.131 30.687 31.823 -0.009 0.000 1.012 89 V HN 0.475 nan 8.190 nan 0.000 0.431 90 S N 1.369 117.045 115.700 -0.040 0.000 2.469 90 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 90 S C 1.895 176.469 174.600 -0.043 0.000 0.998 90 S CA 1.345 59.529 58.200 -0.027 0.000 0.957 90 S CB -0.710 62.483 63.200 -0.011 0.000 0.764 90 S HN 0.965 nan 8.310 nan 0.000 0.514 91 S N 0.603 116.238 115.700 -0.108 0.000 2.527 91 S HA 0.183 4.653 4.470 -0.000 0.000 0.222 91 S C 0.534 175.100 174.600 -0.056 0.000 0.985 91 S CA -0.188 57.939 58.200 -0.121 0.000 0.921 91 S CB -0.505 62.491 63.200 -0.340 0.000 0.772 91 S HN 0.304 nan 8.310 nan 0.000 0.529 92 V N 3.359 123.244 119.914 -0.049 0.000 2.352 92 V HA 0.233 4.353 4.120 -0.000 0.000 0.253 92 V C 1.193 177.287 176.094 0.000 0.000 1.083 92 V CA -0.127 62.160 62.300 -0.022 0.000 0.993 92 V CB -0.368 31.435 31.823 -0.034 0.000 1.111 92 V HN 0.438 nan 8.190 nan 0.000 0.490 93 I N 3.269 123.847 120.570 0.015 0.000 2.193 93 I HA 0.137 4.307 4.170 -0.000 0.000 0.240 93 I C 1.189 177.335 176.117 0.048 0.000 1.084 93 I CA 1.433 62.750 61.300 0.029 0.000 1.365 93 I CB 0.073 38.089 38.000 0.027 0.000 1.064 93 I HN 0.695 nan 8.210 nan 0.000 0.410 94 A N -0.453 122.411 122.820 0.073 0.000 2.610 94 A HA 0.431 4.751 4.320 -0.000 0.000 0.291 94 A C -1.380 176.340 177.584 0.226 0.000 1.086 94 A CA -0.500 51.613 52.037 0.126 0.000 0.677 94 A CB 0.631 19.698 19.000 0.112 0.000 1.278 94 A HN 0.124 nan 8.150 nan 0.000 0.414 95 F N 2.242 122.229 119.950 0.062 0.000 2.404 95 F HA 0.363 4.890 4.527 -0.000 0.000 0.359 95 F C 0.520 176.382 175.800 0.104 0.000 1.134 95 F CA -0.546 57.509 58.000 0.091 0.000 1.160 95 F CB 0.356 39.379 39.000 0.039 0.000 1.186 95 F HN 0.722 nan 8.300 nan 0.000 0.526 96 F N 4.326 124.486 119.950 0.351 0.000 2.060 96 F HA 0.221 4.748 4.527 -0.000 0.000 0.295 96 F C 1.319 177.124 175.800 0.009 0.000 1.120 96 F CA 1.713 59.772 58.000 0.097 0.000 1.205 96 F CB -0.289 38.737 39.000 0.043 0.000 0.986 96 F HN 0.435 nan 8.300 nan 0.000 0.470 97 G N -1.096 107.826 108.800 0.202 0.000 2.441 97 G HA2 0.437 4.397 3.960 -0.000 0.000 0.294 97 G HA3 0.437 4.397 3.960 -0.000 0.000 0.294 97 G C -1.906 173.049 174.900 0.091 0.000 1.393 97 G CA -0.780 44.293 45.100 -0.045 0.000 0.796 97 G HN -0.010 nan 8.290 nan 0.000 0.494 98 I N 1.106 121.677 120.570 0.002 0.000 2.411 98 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 98 I C 1.069 177.230 176.117 0.073 0.000 1.012 98 I CA -0.613 60.751 61.300 0.107 0.000 1.119 98 I CB 2.155 40.171 38.000 0.028 0.000 1.261 98 I HN 0.672 nan 8.210 nan 0.000 0.448 99 K N 3.426 123.892 120.400 0.109 0.000 2.031 99 K HA -0.051 4.269 4.320 -0.000 0.000 0.205 99 K C 0.419 177.040 176.600 0.035 0.000 1.049 99 K CA 1.209 57.537 56.287 0.068 0.000 0.939 99 K CB 0.349 32.895 32.500 0.076 0.000 0.717 99 K HN 0.675 nan 8.250 nan 0.000 0.438 100 D N -0.411 120.009 120.400 0.033 0.000 2.947 100 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 100 D C -1.677 174.591 176.300 -0.053 0.000 1.230 100 D CA -0.525 53.468 54.000 -0.012 0.000 0.871 100 D CB 2.177 42.970 40.800 -0.012 0.000 1.671 100 D HN -0.157 nan 8.370 nan 0.000 0.507 101 V N 4.014 123.847 119.914 -0.136 0.000 2.525 101 V HA 0.532 4.652 4.120 -0.000 0.000 0.299 101 V C -0.185 175.648 176.094 -0.436 0.000 1.034 101 V CA -0.724 61.398 62.300 -0.297 0.000 0.863 101 V CB 1.882 33.483 31.823 -0.369 0.000 0.999 101 V HN 0.453 nan 8.190 nan 0.000 0.423 102 R N 3.861 124.100 120.500 -0.434 0.000 2.439 102 R HA 0.547 4.887 4.340 -0.000 0.000 0.310 102 R C -1.436 174.622 176.300 -0.404 0.000 0.955 102 R CA -0.439 55.452 56.100 -0.348 0.000 0.853 102 R CB 1.982 32.199 30.300 -0.139 0.000 1.171 102 R HN 0.602 nan 8.270 nan 0.000 0.449 103 F N 4.527 124.474 119.950 -0.004 0.000 2.377 103 F HA 0.178 4.705 4.527 -0.000 0.000 0.360 103 F C 1.406 177.210 175.800 0.007 0.000 1.147 103 F CA -0.437 57.554 58.000 -0.014 0.000 1.170 103 F CB 0.561 39.544 39.000 -0.028 0.000 1.339 103 F HN 0.381 nan 8.300 nan 0.000 0.552 104 L N 1.245 122.545 121.223 0.128 0.000 2.071 104 L HA 0.130 4.470 4.340 -0.000 0.000 0.201 104 L C 1.098 178.035 176.870 0.112 0.000 1.076 104 L CA 0.796 55.694 54.840 0.097 0.000 0.755 104 L CB -0.136 41.956 42.059 0.056 0.000 0.915 104 L HN 0.384 nan 8.230 nan 0.000 0.445 105 R N -0.063 120.496 120.500 0.098 0.000 2.807 105 R HA 0.422 4.762 4.340 -0.000 0.000 0.276 105 R C -2.638 173.679 176.300 0.029 0.000 0.979 105 R CA -1.973 54.181 56.100 0.091 0.000 0.928 105 R CB 1.811 32.158 30.300 0.079 0.000 1.191 105 R HN -0.187 nan 8.270 nan 0.000 0.471 106 P HA 0.153 nan 4.420 nan 0.000 0.277 106 P C -1.036 176.019 177.300 -0.407 0.000 1.240 106 P CA -0.331 62.588 63.100 -0.301 0.000 0.798 106 P CB 1.314 32.736 31.700 -0.464 0.000 0.979 107 V N 3.580 123.232 119.914 -0.438 0.000 2.370 107 V HA 0.272 4.392 4.120 -0.000 0.000 0.283 107 V C 0.175 176.031 176.094 -0.397 0.000 1.023 107 V CA -0.317 61.803 62.300 -0.300 0.000 0.857 107 V CB 0.158 31.880 31.823 -0.167 0.000 0.985 107 V HN 0.369 nan 8.190 nan 0.000 0.443 108 F N 3.423 123.372 119.950 -0.002 0.000 2.378 108 F HA 0.472 4.999 4.527 -0.000 0.000 0.325 108 F C 1.530 177.339 175.800 0.013 0.000 1.097 108 F CA -0.722 57.285 58.000 0.011 0.000 1.079 108 F CB 0.805 39.824 39.000 0.033 0.000 1.240 108 F HN 0.322 nan 8.300 nan 0.000 0.519 109 I N 1.202 121.920 120.570 0.246 0.000 2.479 109 I HA -0.256 3.914 4.170 -0.000 0.000 0.258 109 I C 1.935 178.116 176.117 0.106 0.000 1.165 109 I CA 1.734 63.120 61.300 0.144 0.000 1.422 109 I CB -0.539 37.546 38.000 0.142 0.000 1.087 109 I HN 0.777 nan 8.210 nan 0.000 0.441 110 G N -0.903 107.971 108.800 0.123 0.000 3.192 110 G HA2 0.042 4.002 3.960 -0.000 0.000 0.239 110 G HA3 0.042 4.002 3.960 -0.000 0.000 0.239 110 G C 0.015 174.961 174.900 0.076 0.000 1.084 110 G CA -0.278 44.869 45.100 0.079 0.000 0.784 110 G HN 0.148 nan 8.290 nan 0.000 0.540 111 D N 1.016 121.476 120.400 0.100 0.000 2.362 111 D HA 0.343 4.983 4.640 -0.000 0.000 0.242 111 D C -0.046 176.280 176.300 0.045 0.000 1.132 111 D CA 0.736 54.785 54.000 0.082 0.000 0.907 111 D CB 1.239 42.098 40.800 0.098 0.000 1.195 111 D HN -0.140 nan 8.370 nan 0.000 0.429 112 T N 1.806 116.382 114.554 0.037 0.000 2.842 112 T HA 0.456 4.806 4.350 -0.000 0.000 0.308 112 T C 0.379 175.089 174.700 0.017 0.000 1.041 112 T CA -0.660 61.453 62.100 0.022 0.000 0.964 112 T CB 0.047 68.928 68.868 0.021 0.000 0.972 112 T HN 0.248 nan 8.240 nan 0.000 0.460 113 I N 0.618 121.192 120.570 0.006 0.000 2.488 113 I HA 0.937 5.107 4.170 -0.000 0.000 0.299 113 I C -0.276 175.841 176.117 0.000 0.000 0.984 113 I CA -1.131 60.170 61.300 0.001 0.000 1.250 113 I CB 1.345 39.338 38.000 -0.012 0.000 1.389 113 I HN 0.567 nan 8.210 nan 0.000 0.488 114 A N 4.228 127.051 122.820 0.004 0.000 2.398 114 A HA 0.883 5.203 4.320 -0.000 0.000 0.301 114 A C -0.660 176.927 177.584 0.007 0.000 1.041 114 A CA -0.498 51.541 52.037 0.004 0.000 0.711 114 A CB 1.462 20.467 19.000 0.009 0.000 1.240 114 A HN 1.150 nan 8.150 nan 0.000 0.420 115 A N 1.326 124.149 122.820 0.005 0.000 2.356 115 A HA 0.941 5.261 4.320 -0.000 0.000 0.323 115 A C 0.063 177.660 177.584 0.021 0.000 1.119 115 A CA 0.045 52.088 52.037 0.011 0.000 0.790 115 A CB 1.194 20.194 19.000 -0.000 0.000 1.273 115 A HN 2.183 nan 8.150 nan 0.000 0.452 116 S N -0.221 115.502 115.700 0.037 0.000 2.546 116 S HA 0.855 5.325 4.470 -0.000 0.000 0.274 116 S C -0.641 174.007 174.600 0.080 0.000 1.121 116 S CA -0.088 58.141 58.200 0.049 0.000 0.887 116 S CB 1.683 64.908 63.200 0.041 0.000 1.094 116 S HN 2.140 nan 8.310 nan 0.000 0.474 117 A N 1.222 124.101 122.820 0.097 0.000 2.371 117 A HA 0.843 5.162 4.320 -0.000 0.000 0.311 117 A C -0.703 176.968 177.584 0.146 0.000 1.068 117 A CA -0.607 51.520 52.037 0.151 0.000 0.744 117 A CB 1.538 20.644 19.000 0.178 0.000 1.239 117 A HN 0.929 nan 8.150 nan 0.000 0.435 118 E N 1.910 122.191 120.200 0.135 0.000 2.256 118 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 118 E C -1.424 175.173 176.600 -0.004 0.000 0.877 118 E CA -0.637 55.806 56.400 0.071 0.000 0.757 118 E CB 1.958 31.674 29.700 0.026 0.000 1.183 118 E HN 0.434 nan 8.360 nan 0.000 0.418 119 V N 5.113 124.972 119.914 -0.092 0.000 2.479 119 V HA 0.020 4.140 4.120 -0.000 0.000 0.281 119 V C 1.106 177.065 176.094 -0.224 0.000 1.031 119 V CA 0.283 62.389 62.300 -0.325 0.000 1.038 119 V CB 0.754 32.386 31.823 -0.319 0.000 0.981 119 V HN 0.670 nan 8.190 nan 0.000 0.478 120 V N 1.373 121.139 119.914 -0.247 0.000 3.604 120 V HA 0.500 4.620 4.120 -0.000 0.000 0.277 120 V C 0.309 176.316 176.094 -0.146 0.000 1.399 120 V CA 0.339 62.547 62.300 -0.154 0.000 1.034 120 V CB 0.170 31.928 31.823 -0.107 0.000 0.824 120 V HN 0.832 nan 8.190 nan 0.000 0.439 121 E N 0.461 120.545 120.200 -0.193 0.000 2.390 121 E HA 0.558 4.908 4.350 -0.000 0.000 0.280 121 E C -1.782 174.737 176.600 -0.135 0.000 0.992 121 E CA -0.782 55.536 56.400 -0.136 0.000 0.790 121 E CB 2.272 31.916 29.700 -0.094 0.000 1.248 121 E HN 0.355 nan 8.360 nan 0.000 0.447 122 K N 2.519 122.884 120.400 -0.058 0.000 2.535 122 K HA 0.356 4.676 4.320 -0.000 0.000 0.250 122 K C -1.209 175.475 176.600 0.141 0.000 0.948 122 K CA -0.622 55.699 56.287 0.057 0.000 0.796 122 K CB 2.307 34.754 32.500 -0.088 0.000 1.216 122 K HN 0.414 nan 8.250 nan 0.000 0.432 123 Q N 0.960 120.870 119.800 0.184 0.000 2.433 123 Q HA 0.284 4.624 4.340 -0.000 0.000 0.279 123 Q C -1.424 174.609 176.000 0.054 0.000 1.105 123 Q CA -1.046 54.813 55.803 0.094 0.000 0.815 123 Q CB 2.327 31.068 28.738 0.006 0.000 1.403 123 Q HN 0.479 nan 8.270 nan 0.000 0.435 124 D N -0.484 119.929 120.400 0.021 0.000 2.253 124 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 124 D C -0.914 175.367 176.300 -0.031 0.000 1.049 124 D CA -0.081 53.876 54.000 -0.073 0.000 0.929 124 D CB 0.798 41.595 40.800 -0.006 0.000 1.176 124 D HN 0.400 nan 8.370 nan 0.000 0.437 125 F N 0.996 120.795 119.950 -0.251 0.000 2.495 125 F HA 0.241 4.768 4.527 -0.000 0.000 0.272 125 F C -0.184 175.551 175.800 -0.108 0.000 0.919 125 F CA 0.320 58.209 58.000 -0.186 0.000 1.178 125 F CB 0.399 39.253 39.000 -0.243 0.000 1.030 125 F HN 0.527 nan 8.300 nan 0.000 0.777 126 D N -0.755 119.615 120.400 -0.050 0.000 2.825 126 D HA 0.066 4.706 4.640 -0.000 0.000 0.327 126 D C 0.252 176.530 176.300 -0.035 0.000 1.277 126 D CA -0.046 53.894 54.000 -0.101 0.000 0.950 126 D CB 0.243 40.998 40.800 -0.075 0.000 1.438 126 D HN 0.105 nan 8.370 nan 0.000 0.526 127 E N 0.336 120.520 120.200 -0.026 0.000 2.418 127 E HA -0.111 4.239 4.350 -0.000 0.000 0.197 127 E C 0.725 177.329 176.600 0.007 0.000 1.026 127 E CA 0.960 57.354 56.400 -0.010 0.000 0.862 127 E CB -0.128 29.567 29.700 -0.009 0.000 0.799 127 E HN 0.469 nan 8.360 nan 0.000 0.518 128 K N 0.413 120.827 120.400 0.023 0.000 2.373 128 K HA 0.151 4.471 4.320 -0.000 0.000 0.200 128 K C 0.184 176.804 176.600 0.033 0.000 1.054 128 K CA 0.429 56.739 56.287 0.038 0.000 1.065 128 K CB 0.818 33.350 32.500 0.053 0.000 0.886 128 K HN 0.212 nan 8.250 nan 0.000 0.546 129 S N -1.019 114.680 115.700 -0.003 0.000 2.615 129 S HA 0.672 5.142 4.470 -0.000 0.000 0.268 129 S C -0.650 173.774 174.600 -0.293 0.000 1.146 129 S CA -0.867 57.270 58.200 -0.105 0.000 0.818 129 S CB 1.859 65.037 63.200 -0.038 0.000 1.111 129 S HN 0.091 nan 8.310 nan 0.000 0.465 130 G N -0.157 108.236 108.800 -0.678 0.000 2.672 130 G HA2 0.716 4.676 3.960 -0.000 0.000 0.292 130 G HA3 0.716 4.676 3.960 -0.000 0.000 0.292 130 G C -0.740 173.753 174.900 -0.678 0.000 1.375 130 G CA -0.349 44.147 45.100 -1.007 0.000 0.890 130 G HN 1.789 nan 8.290 nan 0.000 0.476 131 V N -0.989 118.639 119.914 -0.476 0.000 2.427 131 V HA 0.803 4.923 4.120 -0.000 0.000 0.286 131 V C -0.292 175.753 176.094 -0.083 0.000 1.034 131 V CA -0.898 61.173 62.300 -0.382 0.000 0.893 131 V CB 1.190 32.588 31.823 -0.709 0.000 0.982 131 V HN 0.514 nan 8.190 nan 0.000 0.452 132 V N 3.942 123.843 119.914 -0.022 0.000 2.459 132 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 132 V C 0.453 176.433 176.094 -0.190 0.000 1.029 132 V CA -0.096 62.151 62.300 -0.088 0.000 0.874 132 V CB 1.852 33.609 31.823 -0.111 0.000 0.985 132 V HN 1.075 nan 8.190 nan 0.000 0.438 133 T N 4.625 118.992 114.554 -0.312 0.000 2.794 133 T HA 0.656 5.006 4.350 -0.000 0.000 0.280 133 T C -1.045 173.355 174.700 -0.499 0.000 0.987 133 T CA -0.147 61.800 62.100 -0.254 0.000 0.993 133 T CB 0.669 69.461 68.868 -0.126 0.000 0.939 133 T HN 0.429 nan 8.240 nan 0.000 0.449 134 Y N 1.330 121.349 120.300 -0.468 0.000 2.468 134 Y HA 0.527 5.077 4.550 -0.000 0.000 0.342 134 Y C 0.444 176.131 175.900 -0.354 0.000 1.021 134 Y CA -1.184 56.608 58.100 -0.514 0.000 1.079 134 Y CB 1.471 39.381 38.460 -0.917 0.000 1.226 134 Y HN 0.388 nan 8.280 nan 0.000 0.460 135 K N 2.949 123.342 120.400 -0.012 0.000 2.240 135 K HA 0.501 4.821 4.320 -0.000 0.000 0.271 135 K C -1.662 175.007 176.600 0.114 0.000 1.018 135 K CA -0.736 55.575 56.287 0.039 0.000 0.874 135 K CB 0.768 33.276 32.500 0.014 0.000 1.098 135 K HN 0.638 nan 8.250 nan 0.000 0.458 136 L N 3.572 124.899 121.223 0.173 0.000 2.309 136 L HA 0.404 4.744 4.340 -0.000 0.000 0.282 136 L C -1.080 175.845 176.870 0.091 0.000 1.036 136 L CA 0.215 55.166 54.840 0.186 0.000 0.806 136 L CB 1.451 43.665 42.059 0.259 0.000 1.220 136 L HN 0.689 nan 8.230 nan 0.000 0.429 137 E N 3.532 123.773 120.200 0.068 0.000 2.246 137 E HA 0.559 4.909 4.350 -0.000 0.000 0.266 137 E C -1.643 174.975 176.600 0.030 0.000 0.880 137 E CA -0.677 55.747 56.400 0.039 0.000 0.762 137 E CB 2.328 32.049 29.700 0.035 0.000 1.180 137 E HN 0.431 nan 8.360 nan 0.000 0.416 138 V N 3.577 123.503 119.914 0.021 0.000 2.540 138 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 138 V C -0.338 175.766 176.094 0.017 0.000 1.035 138 V CA -0.811 61.498 62.300 0.015 0.000 0.873 138 V CB 1.681 33.509 31.823 0.008 0.000 0.992 138 V HN 0.549 nan 8.190 nan 0.000 0.428 139 K N 2.934 123.345 120.400 0.017 0.000 2.375 139 K HA 0.542 4.862 4.320 -0.000 0.000 0.249 139 K C -0.636 175.978 176.600 0.022 0.000 0.942 139 K CA -0.866 55.434 56.287 0.022 0.000 0.806 139 K CB 2.260 34.774 32.500 0.022 0.000 1.227 139 K HN 0.846 nan 8.250 nan 0.000 0.430 140 N N 0.349 119.067 118.700 0.030 0.000 2.476 140 N HA -0.069 4.671 4.740 -0.000 0.000 0.287 140 N C 0.930 176.461 175.510 0.034 0.000 1.262 140 N CA -0.412 52.658 53.050 0.034 0.000 0.980 140 N CB 0.265 38.782 38.487 0.051 0.000 1.163 140 N HN 0.520 nan 8.380 nan 0.000 0.592 141 Q N -0.069 119.754 119.800 0.038 0.000 2.248 141 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 141 Q C 0.219 176.239 176.000 0.032 0.000 0.984 141 Q CA 1.560 57.383 55.803 0.033 0.000 0.875 141 Q CB -0.477 28.282 28.738 0.034 0.000 0.910 141 Q HN 0.877 nan 8.270 nan 0.000 0.433 142 R N -0.586 119.937 120.500 0.039 0.000 2.694 142 R HA 0.471 4.811 4.340 -0.000 0.000 0.334 142 R C 0.823 177.143 176.300 0.034 0.000 1.143 142 R CA 0.217 56.339 56.100 0.035 0.000 1.073 142 R CB -0.072 30.252 30.300 0.040 0.000 1.366 142 R HN 0.221 nan 8.270 nan 0.000 0.577 143 G N 0.779 109.598 108.800 0.031 0.000 2.257 143 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.267 143 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.267 143 G C -0.116 174.802 174.900 0.031 0.000 0.984 143 G CA 0.463 45.579 45.100 0.028 0.000 0.626 143 G HN 0.569 nan 8.290 nan 0.000 0.540 144 E N -0.113 120.110 120.200 0.038 0.000 2.413 144 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 144 E C 0.096 176.719 176.600 0.038 0.000 1.015 144 E CA -0.531 55.894 56.400 0.042 0.000 0.916 144 E CB 1.036 30.769 29.700 0.055 0.000 0.947 144 E HN 0.204 nan 8.360 nan 0.000 0.440 145 L N 4.776 126.020 121.223 0.035 0.000 2.283 145 L HA 0.009 4.349 4.340 -0.000 0.000 0.287 145 L C 0.638 177.530 176.870 0.036 0.000 1.073 145 L CA 0.218 55.077 54.840 0.031 0.000 0.822 145 L CB 1.042 43.117 42.059 0.026 0.000 1.186 145 L HN 0.569 nan 8.230 nan 0.000 0.436 146 V N 3.546 123.480 119.914 0.034 0.000 2.825 146 V HA 0.289 4.409 4.120 -0.000 0.000 0.246 146 V C 0.413 176.537 176.094 0.050 0.000 1.068 146 V CA 0.481 62.805 62.300 0.040 0.000 1.088 146 V CB -0.147 31.690 31.823 0.024 0.000 0.733 146 V HN 0.581 nan 8.190 nan 0.000 0.468 147 L N -0.707 120.533 121.223 0.029 0.000 2.506 147 L HA 0.772 5.112 4.340 -0.000 0.000 0.257 147 L C -1.023 175.833 176.870 -0.024 0.000 0.964 147 L CA -0.007 54.835 54.840 0.003 0.000 0.836 147 L CB 2.335 44.412 42.059 0.030 0.000 1.384 147 L HN 0.117 nan 8.230 nan 0.000 0.410 148 T N 2.420 116.932 114.554 -0.070 0.000 2.933 148 T HA 0.919 5.269 4.350 -0.000 0.000 0.305 148 T C -1.428 173.232 174.700 -0.067 0.000 1.092 148 T CA 0.196 62.271 62.100 -0.042 0.000 1.008 148 T CB 1.642 70.494 68.868 -0.027 0.000 1.102 148 T HN 1.035 nan 8.240 nan 0.000 0.469 149 A N 2.876 125.697 122.820 0.003 0.000 2.610 149 A HA 0.815 5.134 4.320 -0.000 0.000 0.291 149 A C -2.319 175.337 177.584 0.120 0.000 1.086 149 A CA -0.611 51.445 52.037 0.031 0.000 0.677 149 A CB 1.518 20.537 19.000 0.032 0.000 1.278 149 A HN 0.697 nan 8.150 nan 0.000 0.414 150 L N 1.743 123.044 121.223 0.130 0.000 2.376 150 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 150 L C -1.020 175.999 176.870 0.248 0.000 0.987 150 L CA -0.295 54.625 54.840 0.134 0.000 0.828 150 L CB 1.154 43.251 42.059 0.063 0.000 1.249 150 L HN 0.771 nan 8.230 nan 0.000 0.409 151 Y N 1.443 121.852 120.300 0.182 0.000 2.581 151 Y HA 0.911 5.461 4.550 -0.000 0.000 0.345 151 Y C -0.664 175.443 175.900 0.345 0.000 1.036 151 Y CA -1.139 57.128 58.100 0.278 0.000 1.042 151 Y CB 1.863 40.531 38.460 0.348 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.256 117.258 115.700 0.503 0.000 2.549 152 S HA 0.965 5.435 4.470 -0.000 0.000 0.280 152 S C -1.134 173.764 174.600 0.495 0.000 1.109 152 S CA -0.462 57.955 58.200 0.362 0.000 0.905 152 S CB 1.678 65.006 63.200 0.214 0.000 1.081 152 S HN 1.461 nan 8.310 nan 0.000 0.477 153 A N 1.807 124.830 122.820 0.338 0.000 2.374 153 A HA 0.787 5.107 4.320 -0.000 0.000 0.317 153 A C -0.984 176.657 177.584 0.096 0.000 1.094 153 A CA -0.858 51.339 52.037 0.266 0.000 0.765 153 A CB 1.300 20.406 19.000 0.176 0.000 1.268 153 A HN 1.073 nan 8.150 nan 0.000 0.438 154 L N 3.840 125.101 121.223 0.063 0.000 2.257 154 L HA 0.672 5.012 4.340 -0.000 0.000 0.290 154 L C -0.595 176.246 176.870 -0.048 0.000 1.044 154 L CA -0.615 54.152 54.840 -0.122 0.000 0.810 154 L CB 0.221 42.196 42.059 -0.139 0.000 1.193 154 L HN 0.696 nan 8.230 nan 0.000 0.425 155 I N 1.642 122.181 120.570 -0.052 0.000 2.530 155 I HA 0.545 4.715 4.170 -0.000 0.000 0.297 155 I C -0.284 175.845 176.117 0.020 0.000 1.011 155 I CA -1.095 60.214 61.300 0.015 0.000 1.107 155 I CB 1.695 39.743 38.000 0.080 0.000 1.285 155 I HN 0.607 nan 8.210 nan 0.000 0.436 156 R N 4.179 124.713 120.500 0.057 0.000 2.623 156 R HA 0.218 4.558 4.340 -0.000 0.000 0.271 156 R C -0.527 175.925 176.300 0.253 0.000 1.043 156 R CA 0.220 56.393 56.100 0.122 0.000 1.083 156 R CB 0.640 31.025 30.300 0.143 0.000 0.974 156 R HN 0.664 nan 8.270 nan 0.000 0.436 157 K N 1.769 122.299 120.400 0.216 0.000 2.098 157 K HA 0.180 4.500 4.320 -0.000 0.000 0.261 157 K C -0.385 176.312 176.600 0.161 0.000 0.987 157 K CA -0.589 55.842 56.287 0.240 0.000 0.916 157 K CB 1.391 33.970 32.500 0.132 0.000 1.039 157 K HN 0.608 nan 8.250 nan 0.000 0.455 158 T N 3.855 118.374 114.554 -0.059 0.000 2.934 158 T HA 0.042 4.392 4.350 -0.000 0.000 0.306 158 T C -1.866 172.656 174.700 -0.297 0.000 1.042 158 T CA -0.907 60.833 62.100 -0.600 0.000 1.145 158 T CB 0.033 68.604 68.868 -0.494 0.000 0.982 158 T HN 0.365 nan 8.240 nan 0.000 0.544 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.022 63.100 -0.130 0.000 0.800 159 P CB 0.000 31.644 31.700 -0.094 0.000 0.726