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 2enj_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMSP FLRIGLSNFD CGSCQSCQGE AVNPYCAVLV KEYVESENGQ DATA SEQUENCE MYIQKKPTMY PPWDSTFDAH INKGRVMQII VKGKNVDLIS ETTVELYSLA DATA SEQUENCE ERCRKNNGKT EIWLELKPQG RMLMNARYFL EMSGPSSG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -6 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -6 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 -5 S N 3.773 119.473 115.700 0.001 0.000 2.399 -5 S HA 0.315 4.785 4.470 0.000 0.000 0.301 -5 S C 0.032 174.635 174.600 0.004 0.000 1.093 -5 S CA -0.296 57.906 58.200 0.002 0.000 1.077 -5 S CB 0.426 63.629 63.200 0.005 0.000 0.980 -5 S HN -0.017 8.295 8.310 0.003 0.000 0.494 -4 S N 5.561 121.262 115.700 0.002 0.000 2.641 -4 S HA 0.122 4.597 4.470 0.008 0.000 0.261 -4 S C 0.072 174.677 174.600 0.007 0.000 1.257 -4 S CA 0.016 58.219 58.200 0.005 0.000 0.983 -4 S CB 0.833 64.034 63.200 0.001 0.000 0.990 -4 S HN 0.141 8.451 8.310 -0.000 0.000 0.572 -3 G N -0.636 108.170 108.800 0.010 0.000 2.498 -3 G HA2 -0.027 3.938 3.960 0.009 0.000 0.301 -3 G HA3 -0.027 3.939 3.960 0.011 0.000 0.301 -3 G C -1.433 173.474 174.900 0.013 0.000 1.577 -3 G CA -0.002 45.104 45.100 0.010 0.000 0.868 -3 G HN -0.257 8.040 8.290 0.012 0.000 0.599 -2 S N 3.041 118.748 115.700 0.012 0.000 2.327 -2 S HA 0.253 4.733 4.470 0.016 0.000 0.203 -2 S C 0.454 175.062 174.600 0.014 0.000 1.326 -2 S CA -0.387 57.822 58.200 0.014 0.000 1.248 -2 S CB 0.987 64.196 63.200 0.014 0.000 1.199 -2 S HN 0.131 8.447 8.310 0.010 0.000 0.422 -1 S N 2.750 118.458 115.700 0.014 0.000 2.345 -1 S HA -0.078 4.399 4.470 0.013 0.000 0.220 -1 S C -0.134 174.475 174.600 0.016 0.000 1.031 -1 S CA 1.727 59.936 58.200 0.014 0.000 0.996 -1 S CB 0.722 63.930 63.200 0.015 0.000 0.882 -1 S HN 0.311 8.629 8.310 0.014 0.000 0.445 0 G N 0.233 109.044 108.800 0.019 0.000 3.246 0 G HA2 -0.066 3.907 3.960 0.022 0.000 0.234 0 G HA3 -0.066 3.906 3.960 0.021 0.000 0.234 0 G C -1.749 173.167 174.900 0.026 0.000 3.750 0 G CA -0.306 44.807 45.100 0.022 0.000 0.588 0 G HN 0.010 8.311 8.290 0.019 0.000 0.345 1 M N -2.002 117.614 119.600 0.026 0.000 2.530 1 M HA 0.454 4.957 4.480 0.038 0.000 0.307 1 M C -1.916 174.401 176.300 0.028 0.000 1.161 1 M CA -1.068 54.252 55.300 0.033 0.000 0.903 1 M CB 1.862 34.483 32.600 0.036 0.000 1.711 1 M HN -0.596 7.707 8.290 0.022 0.000 0.451 2 S N 2.711 118.435 115.700 0.040 0.000 2.399 2 S HA 0.300 4.776 4.470 0.009 0.000 0.301 2 S C -0.700 173.914 174.600 0.025 0.000 1.093 2 S CA -3.112 55.100 58.200 0.021 0.000 1.077 2 S CB 0.900 64.107 63.200 0.012 0.000 0.980 2 S HN 0.221 8.564 8.310 0.055 0.000 0.494 3 P HA 0.111 4.391 4.420 -0.235 0.000 0.271 3 P C -1.764 175.451 177.300 -0.141 0.000 1.218 3 P CA -0.284 62.688 63.100 -0.213 0.000 0.780 3 P CB 0.611 32.073 31.700 -0.397 0.000 0.901 4 F N -3.566 116.280 119.950 -0.173 0.000 2.556 4 F HA 0.361 4.817 4.527 -0.118 0.000 0.327 4 F C -2.237 173.524 175.800 -0.066 0.000 1.059 4 F CA -2.609 55.329 58.000 -0.104 0.000 0.953 4 F CB 2.411 41.379 39.000 -0.054 0.000 1.227 4 F HN -0.667 7.082 8.300 -0.918 0.000 0.478 5 L N -1.212 120.098 121.223 0.144 0.000 2.325 5 L HA 0.490 4.963 4.340 -0.004 -0.136 0.278 5 L C -1.148 175.811 176.870 0.148 0.000 1.023 5 L CA -1.356 53.533 54.840 0.082 0.000 0.811 5 L CB 3.444 45.535 42.059 0.054 0.000 1.249 5 L HN -0.137 8.218 8.230 0.209 0.000 0.431 6 R N 3.242 123.813 120.500 0.119 0.000 2.363 6 R HA 0.533 5.012 4.340 -0.082 -0.188 0.297 6 R C -0.752 175.431 176.300 -0.195 0.000 1.208 6 R CA -1.633 54.482 56.100 0.025 0.000 1.121 6 R CB 0.716 31.201 30.300 0.309 0.000 1.124 6 R HN -0.024 8.305 8.270 0.099 0.000 0.561 7 I N 6.270 126.517 120.570 -0.538 0.000 2.428 7 I HA 0.319 4.516 4.170 -0.275 -0.192 0.289 7 I C -1.032 174.707 176.117 -0.630 0.000 1.019 7 I CA -0.986 59.993 61.300 -0.535 0.000 1.351 7 I CB 1.630 39.364 38.000 -0.443 0.000 1.412 7 I HN -0.331 7.432 8.210 -0.746 0.000 0.513 8 G N 4.565 113.220 108.800 -0.241 0.000 2.609 8 G HA2 0.767 4.812 3.960 -0.054 0.000 0.308 8 G HA3 0.767 4.691 3.960 -0.060 0.000 0.308 8 G C -2.234 172.666 174.900 -0.000 0.000 1.369 8 G CA -0.758 44.290 45.100 -0.085 0.000 0.958 8 G HN -0.049 8.134 8.290 -0.177 0.000 0.499 9 L N 5.665 126.943 121.223 0.092 0.000 2.317 9 L HA 0.974 5.533 4.340 0.034 -0.198 0.281 9 L C -0.449 176.510 176.870 0.148 0.000 1.024 9 L CA -1.256 53.639 54.840 0.092 0.000 0.810 9 L CB 1.582 43.696 42.059 0.093 0.000 1.240 9 L HN -0.414 7.909 8.230 0.155 0.000 0.427 10 S N -0.074 115.708 115.700 0.137 0.000 2.588 10 S HA 0.331 4.964 4.470 0.271 0.000 0.269 10 S C -1.010 173.703 174.600 0.189 0.000 1.157 10 S CA -0.876 57.434 58.200 0.184 0.000 0.824 10 S CB 2.762 66.033 63.200 0.118 0.000 1.126 10 S HN -0.178 8.177 8.310 0.074 0.000 0.464 11 N N -1.638 117.186 118.700 0.206 0.000 2.727 11 N HA -0.336 4.501 4.740 0.161 0.000 0.251 11 N C -1.333 174.349 175.510 0.286 0.000 1.040 11 N CA 0.872 54.045 53.050 0.205 0.000 0.712 11 N CB -1.077 37.530 38.487 0.200 0.000 0.912 11 N HN 0.576 9.073 8.380 0.196 0.000 0.545 12 F N 2.102 122.135 119.950 0.138 0.000 2.472 12 F HA 0.090 4.728 4.527 0.185 0.000 0.364 12 F C -0.457 175.398 175.800 0.091 0.000 1.090 12 F CA -0.735 57.355 58.000 0.151 0.000 1.188 12 F CB 0.734 39.856 39.000 0.203 0.000 1.105 12 F HN -0.220 8.310 8.300 0.382 0.000 0.536 13 D N 9.028 129.204 120.400 -0.374 0.000 2.344 13 D HA 0.322 4.715 4.640 -0.412 0.000 0.239 13 D C -0.846 175.047 176.300 -0.678 0.000 1.064 13 D CA -0.694 53.044 54.000 -0.436 0.000 0.829 13 D CB 2.052 42.775 40.800 -0.128 0.000 1.129 13 D HN -0.053 8.295 8.370 -0.038 0.000 0.506 14 C N 1.959 120.866 119.300 -0.656 0.000 2.668 14 C HA 0.325 4.555 4.460 -0.384 0.000 0.301 14 C C 0.144 175.017 174.990 -0.195 0.000 1.351 14 C CA -2.364 56.392 59.018 -0.437 0.000 1.757 14 C CB 0.457 27.968 27.740 -0.382 0.000 2.179 14 C HN 0.423 8.322 8.230 -0.552 0.000 0.586 15 G N 1.326 110.027 108.800 -0.165 0.000 2.392 15 G HA2 -0.358 3.550 3.960 -0.086 0.000 0.256 15 G HA3 -0.358 3.559 3.960 -0.072 0.000 0.256 15 G C 0.195 175.045 174.900 -0.083 0.000 0.920 15 G CA -0.055 44.987 45.100 -0.096 0.000 1.316 15 G HN -0.256 7.832 8.290 -0.198 0.083 0.416 16 S N 1.072 116.722 115.700 -0.084 0.000 2.558 16 S HA -0.071 4.356 4.470 -0.071 0.000 0.288 16 S C 0.355 174.926 174.600 -0.047 0.000 1.318 16 S CA 0.509 58.669 58.200 -0.067 0.000 1.056 16 S CB 1.249 64.411 63.200 -0.063 0.000 0.853 16 S HN 0.018 8.272 8.310 -0.092 0.000 0.505 17 C N 5.007 124.283 119.300 -0.039 0.000 2.683 17 C HA 0.096 4.539 4.460 -0.028 0.000 0.491 17 C C -1.290 173.685 174.990 -0.024 0.000 1.342 17 C CA -0.003 58.998 59.018 -0.029 0.000 2.476 17 C CB 0.891 28.617 27.740 -0.024 0.000 3.150 17 C HN 0.477 8.683 8.230 -0.041 0.000 0.551 18 Q N 0.745 120.530 119.800 -0.025 0.000 2.353 18 Q HA 0.225 4.553 4.340 -0.019 0.000 0.268 18 Q C -1.564 174.422 176.000 -0.023 0.000 1.045 18 Q CA -0.308 55.482 55.803 -0.021 0.000 0.811 18 Q CB 1.145 29.872 28.738 -0.017 0.000 1.305 18 Q HN -0.403 7.850 8.270 -0.028 0.000 0.447 19 S N 0.495 116.182 115.700 -0.020 0.000 2.558 19 S HA 0.182 4.638 4.470 -0.023 0.000 0.238 19 S C -0.262 174.329 174.600 -0.016 0.000 1.183 19 S CA -0.158 58.030 58.200 -0.021 0.000 1.185 19 S CB 0.191 63.378 63.200 -0.021 0.000 1.003 19 S HN 0.150 8.449 8.310 -0.018 0.000 0.478 20 C N 1.528 120.819 119.300 -0.015 0.000 3.290 20 C HA 0.169 4.622 4.460 -0.012 0.000 0.206 20 C C -0.905 174.078 174.990 -0.011 0.000 1.639 20 C CA -0.070 58.941 59.018 -0.012 0.000 1.408 20 C CB 0.254 27.988 27.740 -0.010 0.000 2.197 20 C HN 0.248 8.469 8.230 -0.016 0.000 0.508 21 Q N -0.322 119.470 119.800 -0.013 0.000 2.721 21 Q HA 0.103 4.438 4.340 -0.009 0.000 0.282 21 Q C -1.579 174.413 176.000 -0.013 0.000 0.932 21 Q CA -0.436 55.360 55.803 -0.012 0.000 0.816 21 Q CB 0.840 29.571 28.738 -0.011 0.000 1.506 21 Q HN -0.258 8.003 8.270 -0.014 0.000 0.399 22 G N 0.911 109.705 108.800 -0.011 0.000 4.332 22 G HA2 0.340 4.291 3.960 -0.015 0.000 0.321 22 G HA3 0.340 4.294 3.960 -0.011 0.000 0.321 22 G C -1.396 173.497 174.900 -0.011 0.000 1.439 22 G CA 0.463 45.556 45.100 -0.012 0.000 0.900 22 G HN 0.350 8.635 8.290 -0.009 0.000 0.515 23 E N 0.823 121.016 120.200 -0.012 0.000 2.359 23 E HA 0.167 4.512 4.350 -0.007 0.000 0.266 23 E C -1.077 175.516 176.600 -0.013 0.000 0.920 23 E CA -0.625 55.769 56.400 -0.009 0.000 0.788 23 E CB 2.434 32.130 29.700 -0.006 0.000 1.279 23 E HN -0.267 8.084 8.360 -0.015 0.000 0.438 24 A N 2.128 124.944 122.820 -0.008 0.000 2.328 24 A HA 0.369 4.676 4.320 -0.021 0.000 0.318 24 A C -0.048 177.537 177.584 0.003 0.000 1.347 24 A CA -0.473 51.558 52.037 -0.009 0.000 0.842 24 A CB 0.523 19.519 19.000 -0.007 0.000 1.148 24 A HN 0.362 8.510 8.150 -0.003 0.000 0.499 25 V N 1.146 121.062 119.914 0.002 0.000 2.667 25 V HA -0.149 3.985 4.120 0.024 0.000 0.252 25 V C -0.041 176.082 176.094 0.049 0.000 1.065 25 V CA 0.346 62.660 62.300 0.022 0.000 1.083 25 V CB 0.400 32.235 31.823 0.020 0.000 0.692 25 V HN 0.440 8.623 8.190 -0.011 0.000 0.468 26 N N -2.375 116.350 118.700 0.042 0.000 2.746 26 N HA -0.148 4.633 4.740 0.067 0.000 0.250 26 N C -1.731 173.891 175.510 0.187 0.000 1.055 26 N CA -0.195 52.909 53.050 0.090 0.000 0.699 26 N CB 0.040 38.577 38.487 0.083 0.000 0.919 26 N HN 0.061 8.417 8.380 0.008 0.029 0.548 27 P HA -0.004 4.532 4.420 0.194 0.000 0.272 27 P C -2.090 175.524 177.300 0.522 0.000 1.240 27 P CA 0.375 63.623 63.100 0.246 0.000 0.791 27 P CB 0.585 32.386 31.700 0.168 0.000 0.978 28 Y N -4.381 116.091 120.300 0.286 0.000 2.479 28 Y HA 0.400 5.151 4.550 0.336 0.000 0.338 28 Y C -1.692 174.245 175.900 0.062 0.000 1.055 28 Y CA -1.145 57.069 58.100 0.190 0.000 1.023 28 Y CB 1.730 40.180 38.460 -0.017 0.000 1.287 28 Y HN -0.399 7.818 8.280 -0.105 0.000 0.447 29 C N 3.784 123.044 119.300 -0.066 0.000 2.401 29 C HA 0.251 4.735 4.460 -0.167 -0.124 0.365 29 C C -1.057 173.939 174.990 0.010 0.000 1.250 29 C CA -0.533 58.393 59.018 -0.154 0.000 2.131 29 C CB 2.873 30.413 27.740 -0.334 0.000 2.445 29 C HN 0.754 8.842 8.230 -0.236 0.000 0.550 30 A N 3.556 126.379 122.820 0.006 0.000 2.260 30 A HA 0.556 5.124 4.320 0.172 -0.145 0.314 30 A C -1.273 176.263 177.584 -0.079 0.000 1.257 30 A CA -1.688 50.386 52.037 0.062 0.000 0.871 30 A CB 1.627 20.694 19.000 0.112 0.000 1.166 30 A HN 0.786 8.898 8.150 -0.063 0.000 0.522 31 V N 6.285 126.101 119.914 -0.162 0.000 2.288 31 V HA 0.484 4.736 4.120 -0.141 -0.216 0.266 31 V C -0.663 175.337 176.094 -0.157 0.000 1.048 31 V CA -1.219 60.969 62.300 -0.186 0.000 0.842 31 V CB -0.683 30.957 31.823 -0.305 0.000 1.064 31 V HN 0.078 8.148 8.190 -0.201 0.000 0.472 32 L N 9.005 130.168 121.223 -0.100 0.000 2.331 32 L HA 0.081 4.362 4.340 -0.098 0.000 0.278 32 L C -1.217 175.622 176.870 -0.052 0.000 1.106 32 L CA 0.061 54.854 54.840 -0.078 0.000 0.824 32 L CB 0.551 42.577 42.059 -0.054 0.000 1.142 32 L HN 0.278 8.458 8.230 -0.083 0.000 0.443 33 V N 3.945 123.834 119.914 -0.041 0.000 2.378 33 V HA 0.385 4.668 4.120 0.010 -0.156 0.288 33 V C -0.909 175.194 176.094 0.015 0.000 1.016 33 V CA -0.966 61.333 62.300 -0.003 0.000 0.840 33 V CB 0.835 32.662 31.823 0.006 0.000 0.994 33 V HN 0.489 8.644 8.190 -0.057 0.000 0.431 34 K N 5.720 126.144 120.400 0.040 0.000 2.288 34 K HA 0.531 4.990 4.320 0.059 -0.103 0.234 34 K C -1.056 175.622 176.600 0.131 0.000 1.037 34 K CA -2.169 54.165 56.287 0.078 0.000 0.914 34 K CB 3.061 35.612 32.500 0.086 0.000 1.197 34 K HN -0.430 7.842 8.250 0.036 0.000 0.471 35 E N -2.025 118.273 120.200 0.164 0.000 2.336 35 E HA 0.314 4.771 4.350 0.178 0.000 0.267 35 E C -2.234 174.459 176.600 0.154 0.000 0.906 35 E CA -1.536 54.958 56.400 0.158 0.000 0.781 35 E CB 3.042 32.792 29.700 0.083 0.000 1.261 35 E HN -0.051 8.404 8.360 0.158 0.000 0.436 36 Y N 2.544 122.845 120.300 0.002 0.000 2.383 36 Y HA 0.117 4.357 4.550 -0.516 0.000 0.344 36 Y C -0.766 174.994 175.900 -0.233 0.000 0.986 36 Y CA 0.582 58.563 58.100 -0.198 0.000 1.175 36 Y CB 0.453 38.861 38.460 -0.086 0.000 1.152 36 Y HN 0.384 8.801 8.280 0.227 0.000 0.511 37 V N 7.810 127.675 119.914 -0.082 0.000 2.969 37 V HA 0.370 4.511 4.120 0.036 0.000 0.304 37 V C -2.770 173.274 176.094 -0.084 0.000 1.192 37 V CA -1.700 60.578 62.300 -0.036 0.000 0.962 37 V CB 3.405 35.191 31.823 -0.062 0.000 1.045 37 V HN 0.207 8.089 8.190 -0.514 0.000 0.428 38 E N 6.544 126.731 120.200 -0.022 0.000 2.234 38 E HA 0.619 5.005 4.350 -0.056 -0.070 0.266 38 E C -1.831 174.755 176.600 -0.023 0.000 0.877 38 E CA -1.099 55.286 56.400 -0.024 0.000 0.758 38 E CB 2.871 32.581 29.700 0.017 0.000 1.170 38 E HN 0.245 8.601 8.360 -0.007 0.000 0.415 39 S N 2.701 118.387 115.700 -0.024 0.000 2.786 39 S HA 0.266 4.727 4.470 -0.016 0.000 0.307 39 S C 0.504 175.098 174.600 -0.010 0.000 1.121 39 S CA -2.321 55.869 58.200 -0.017 0.000 0.975 39 S CB 1.146 64.335 63.200 -0.018 0.000 1.220 39 S HN 0.319 8.611 8.310 -0.029 0.000 0.550 40 E N 1.128 121.323 120.200 -0.008 0.000 2.209 40 E HA -0.269 4.079 4.350 -0.004 0.000 0.196 40 E C 0.460 177.058 176.600 -0.003 0.000 0.993 40 E CA 2.344 58.741 56.400 -0.005 0.000 0.819 40 E CB -0.857 28.840 29.700 -0.004 0.000 0.745 40 E HN 0.565 8.919 8.360 -0.009 0.000 0.477 41 N N -1.571 117.127 118.700 -0.004 0.000 2.250 41 N HA -0.070 4.670 4.740 0.001 0.000 0.181 41 N C -0.104 175.407 175.510 0.001 0.000 1.017 41 N CA 1.119 54.168 53.050 -0.001 0.000 0.866 41 N CB 0.551 39.036 38.487 -0.002 0.000 0.985 41 N HN 0.022 8.362 8.380 -0.006 0.037 0.429 42 G N -2.051 106.748 108.800 -0.002 0.000 2.530 42 G HA2 -0.067 3.898 3.960 0.008 0.000 0.081 42 G HA3 -0.067 3.898 3.960 0.008 0.000 0.081 42 G C -2.763 172.133 174.900 -0.006 0.000 1.062 42 G CA -0.294 44.808 45.100 0.003 0.000 1.108 42 G HN -0.469 7.718 8.290 -0.007 0.099 0.466 43 Q N 0.705 120.501 119.800 -0.008 0.000 2.282 43 Q HA 0.148 4.449 4.340 -0.064 0.000 0.260 43 Q C -0.535 175.403 176.000 -0.104 0.000 0.964 43 Q CA -0.347 55.423 55.803 -0.055 0.000 0.880 43 Q CB 1.913 30.643 28.738 -0.013 0.000 1.286 43 Q HN -0.155 8.120 8.270 0.007 0.000 0.445 44 M N -0.250 119.205 119.600 -0.242 0.000 2.716 44 M HA 0.409 4.868 4.480 -0.035 0.000 0.278 44 M C -2.597 173.433 176.300 -0.451 0.000 1.281 44 M CA -0.540 54.651 55.300 -0.183 0.000 0.814 44 M CB 3.973 36.524 32.600 -0.083 0.000 1.719 44 M HN 0.679 8.780 8.290 -0.315 0.000 0.457 45 Y N -2.264 117.978 120.300 -0.096 0.000 2.331 45 Y HA 0.603 5.261 4.550 -0.105 -0.171 0.326 45 Y C -0.536 175.331 175.900 -0.055 0.000 1.020 45 Y CA -0.692 57.349 58.100 -0.100 0.000 1.136 45 Y CB 2.059 40.440 38.460 -0.132 0.000 1.157 45 Y HN 0.018 8.354 8.280 0.095 0.000 0.444 46 I N 3.385 123.995 120.570 0.068 0.000 2.412 46 I HA 0.144 4.338 4.170 0.041 0.000 0.296 46 I C -0.967 175.177 176.117 0.046 0.000 0.987 46 I CA -1.274 60.051 61.300 0.042 0.000 1.180 46 I CB 2.615 40.621 38.000 0.011 0.000 1.340 46 I HN 0.105 8.333 8.210 0.031 0.000 0.455 47 Q N 8.231 128.048 119.800 0.028 0.000 2.553 47 Q HA -0.071 4.413 4.340 0.023 -0.130 0.221 47 Q C -0.051 175.949 176.000 -0.000 0.000 1.219 47 Q CA -0.026 55.785 55.803 0.013 0.000 0.955 47 Q CB -1.095 27.642 28.738 -0.001 0.000 1.399 47 Q HN 0.457 8.740 8.270 0.022 0.000 0.551 48 K N 3.069 123.471 120.400 0.002 0.000 2.025 48 K HA -0.151 4.162 4.320 -0.012 0.000 0.207 48 K C 0.816 177.400 176.600 -0.027 0.000 1.049 48 K CA 1.385 57.665 56.287 -0.011 0.000 0.933 48 K CB 0.080 32.575 32.500 -0.008 0.000 0.714 48 K HN -0.254 8.005 8.250 0.016 0.000 0.438 49 K N 0.556 120.938 120.400 -0.031 0.000 2.249 49 K HA 0.370 4.656 4.320 -0.058 0.000 0.280 49 K C -1.447 175.115 176.600 -0.065 0.000 1.033 49 K CA -2.279 53.977 56.287 -0.052 0.000 0.946 49 K CB 0.305 32.775 32.500 -0.051 0.000 1.005 49 K HN -0.361 7.879 8.250 -0.017 0.000 0.469 50 P HA 0.055 4.429 4.420 -0.077 0.000 0.275 50 P C -0.370 176.835 177.300 -0.159 0.000 1.270 50 P CA -0.399 62.641 63.100 -0.100 0.000 0.791 50 P CB 0.563 32.205 31.700 -0.096 0.000 1.089 51 T N -0.461 113.975 114.554 -0.197 0.000 2.946 51 T HA -0.177 4.029 4.350 -0.239 0.000 0.311 51 T C -0.210 174.154 174.700 -0.560 0.000 1.063 51 T CA 1.924 63.832 62.100 -0.319 0.000 1.139 51 T CB 0.193 68.888 68.868 -0.289 0.000 0.994 51 T HN -0.012 8.140 8.240 -0.146 0.000 0.547 52 M N 4.336 123.601 119.600 -0.559 0.000 2.578 52 M HA 0.258 4.393 4.480 -0.575 0.000 0.321 52 M C -1.373 174.525 176.300 -0.669 0.000 1.182 52 M CA -0.347 54.608 55.300 -0.576 0.000 0.965 52 M CB 3.801 36.184 32.600 -0.363 0.000 1.694 52 M HN -0.214 7.829 8.290 -0.412 0.000 0.461 53 Y N 0.804 120.988 120.300 -0.193 0.000 2.705 53 Y HA 0.646 5.075 4.550 -0.202 0.000 0.355 53 Y C -1.662 174.077 175.900 -0.267 0.000 1.039 53 Y CA -4.346 53.631 58.100 -0.205 0.000 1.233 53 Y CB -1.094 37.270 38.460 -0.161 0.000 1.103 53 Y HN 0.304 8.401 8.280 -0.305 0.000 0.624 54 P HA 0.213 4.499 4.420 -0.223 0.000 0.272 54 P C -1.829 175.321 177.300 -0.250 0.000 1.240 54 P CA -1.328 61.577 63.100 -0.324 0.000 0.791 54 P CB -0.714 30.583 31.700 -0.670 0.000 0.978 55 P HA -0.043 4.334 4.420 -0.071 0.000 0.282 55 P C -0.791 176.428 177.300 -0.135 0.000 1.286 55 P CA -0.312 62.746 63.100 -0.070 0.000 0.777 55 P CB 0.743 32.472 31.700 0.049 0.000 1.184 56 W N -1.309 120.032 121.300 0.068 0.000 2.469 56 W HA -0.052 4.649 4.660 0.068 0.000 0.320 56 W C -0.770 175.794 176.519 0.075 0.000 1.086 56 W CA 0.375 57.763 57.345 0.070 0.000 1.211 56 W CB 1.862 31.363 29.460 0.067 0.000 1.298 56 W HN -0.064 8.266 8.180 0.251 0.000 0.525 57 D N -0.982 119.683 120.400 0.441 0.000 2.911 57 D HA -0.372 4.582 4.640 0.255 -0.161 0.227 57 D C -0.942 175.466 176.300 0.181 0.000 1.164 57 D CA 1.438 55.600 54.000 0.270 0.000 0.782 57 D CB -0.370 40.565 40.800 0.225 0.000 1.094 57 D HN 0.430 9.147 8.370 0.579 0.000 0.425 58 S N -3.278 112.524 115.700 0.170 0.000 2.709 58 S HA 0.244 4.778 4.470 0.106 0.000 0.302 58 S C -1.261 173.415 174.600 0.127 0.000 1.127 58 S CA -0.802 57.475 58.200 0.128 0.000 0.905 58 S CB 3.731 67.004 63.200 0.120 0.000 1.151 58 S HN -0.338 8.048 8.310 0.188 0.037 0.510 59 T N -1.284 113.323 114.554 0.088 0.000 2.867 59 T HA 0.420 4.885 4.350 -0.012 -0.122 0.282 59 T C -0.816 173.932 174.700 0.080 0.000 1.000 59 T CA -1.298 60.819 62.100 0.028 0.000 1.042 59 T CB 1.431 70.293 68.868 -0.011 0.000 0.973 59 T HN -0.140 8.146 8.240 0.077 0.000 0.465 60 F N 0.921 120.881 119.950 0.015 0.000 2.579 60 F HA 0.495 5.016 4.527 -0.010 0.000 0.324 60 F C -2.009 173.810 175.800 0.031 0.000 1.058 60 F CA -2.087 55.914 58.000 0.002 0.000 0.944 60 F CB 2.869 41.855 39.000 -0.023 0.000 1.245 60 F HN 0.267 8.244 8.300 -0.538 0.000 0.477 61 D N -0.682 119.827 120.400 0.181 0.000 2.264 61 D HA 0.196 4.998 4.640 0.087 -0.110 0.249 61 D C -1.109 175.333 176.300 0.238 0.000 1.070 61 D CA -0.996 53.073 54.000 0.115 0.000 0.912 61 D CB 1.349 42.133 40.800 -0.028 0.000 1.193 61 D HN -0.074 8.423 8.370 0.211 0.000 0.427 62 A N 0.756 123.706 122.820 0.217 0.000 2.414 62 A HA 0.432 4.912 4.320 0.268 0.000 0.306 62 A C -1.744 175.983 177.584 0.238 0.000 1.054 62 A CA -1.300 50.887 52.037 0.251 0.000 0.724 62 A CB 3.536 22.688 19.000 0.253 0.000 1.267 62 A HN 0.274 8.557 8.150 0.222 0.000 0.418 63 H N 2.928 122.078 119.070 0.132 0.000 2.548 63 H HA 0.102 4.742 4.556 0.140 0.000 0.331 63 H C -1.242 174.171 175.328 0.143 0.000 1.093 63 H CA -0.189 55.932 56.048 0.122 0.000 1.367 63 H CB 1.151 30.956 29.762 0.073 0.000 1.455 63 H HN 0.210 8.668 8.280 0.296 0.000 0.519 64 I N 5.066 125.431 120.570 -0.342 0.000 2.404 64 I HA 0.096 4.330 4.170 0.107 0.000 0.293 64 I C -1.377 174.653 176.117 -0.144 0.000 0.992 64 I CA -0.663 60.585 61.300 -0.086 0.000 1.149 64 I CB 1.755 39.758 38.000 0.005 0.000 1.315 64 I HN 0.298 8.148 8.210 -0.600 0.000 0.446 65 N N 6.849 125.629 118.700 0.133 0.000 3.411 65 N HA -0.002 4.805 4.740 0.111 0.000 0.236 65 N C -1.337 174.214 175.510 0.069 0.000 1.053 65 N CA -0.466 52.670 53.050 0.144 0.000 1.133 65 N CB 2.237 40.859 38.487 0.224 0.000 1.460 65 N HN 0.411 8.920 8.380 0.215 0.000 0.724 66 K N -0.326 120.032 120.400 -0.069 0.000 2.594 66 K HA 0.091 3.613 4.320 -1.331 0.000 0.262 66 K C -1.390 174.978 176.600 -0.388 0.000 0.954 66 K CA 0.351 56.310 56.287 -0.546 0.000 0.917 66 K CB 1.137 33.416 32.500 -0.368 0.000 1.343 66 K HN -0.498 7.775 8.250 0.039 0.000 0.428 67 G N 2.751 111.177 108.800 -0.623 0.000 2.296 67 G HA2 -0.373 3.665 3.960 0.129 0.000 0.282 67 G HA3 -0.373 3.695 3.960 0.179 0.000 0.282 67 G C -0.610 174.459 174.900 0.282 0.000 1.014 67 G CA 0.851 45.979 45.100 0.047 0.000 0.812 67 G HN 0.368 7.657 8.290 -1.669 0.000 0.508 68 R N -0.839 119.788 120.500 0.210 0.000 2.543 68 R HA -0.122 4.348 4.340 0.218 0.000 0.277 68 R C -0.650 175.770 176.300 0.201 0.000 1.074 68 R CA -0.088 56.144 56.100 0.221 0.000 1.076 68 R CB 1.259 31.690 30.300 0.218 0.000 0.993 68 R HN -0.502 7.831 8.270 0.166 0.036 0.459 69 V N -0.679 119.316 119.914 0.136 0.000 3.074 69 V HA 0.382 4.627 4.120 0.085 -0.074 0.314 69 V C -2.319 173.804 176.094 0.048 0.000 1.117 69 V CA -2.896 59.442 62.300 0.064 0.000 1.014 69 V CB 3.344 35.135 31.823 -0.053 0.000 1.057 69 V HN -0.349 7.923 8.190 0.137 0.000 0.438 70 M N 1.337 120.956 119.600 0.031 0.000 2.393 70 M HA 0.648 5.303 4.480 0.019 -0.163 0.299 70 M C -2.545 173.753 176.300 -0.003 0.000 1.103 70 M CA -0.798 54.519 55.300 0.028 0.000 0.910 70 M CB 4.339 36.983 32.600 0.073 0.000 1.659 70 M HN 0.712 8.906 8.290 0.026 0.111 0.445 71 Q N 5.673 125.459 119.800 -0.023 0.000 2.325 71 Q HA 0.504 4.828 4.340 -0.026 0.000 0.270 71 Q C -1.651 174.324 176.000 -0.042 0.000 1.020 71 Q CA -1.625 54.158 55.803 -0.034 0.000 0.785 71 Q CB 4.055 32.767 28.738 -0.044 0.000 1.259 71 Q HN 0.381 8.634 8.270 -0.028 0.000 0.452 72 I N 7.110 127.659 120.570 -0.035 0.000 2.328 72 I HA 0.215 4.477 4.170 -0.083 -0.141 0.287 72 I C -1.345 174.741 176.117 -0.052 0.000 1.012 72 I CA -0.590 60.676 61.300 -0.057 0.000 1.195 72 I CB 0.677 38.648 38.000 -0.049 0.000 1.350 72 I HN -0.278 7.920 8.210 -0.020 0.000 0.464 73 I N 8.616 129.147 120.570 -0.064 0.000 2.382 73 I HA 0.302 4.579 4.170 -0.031 -0.126 0.286 73 I C -0.992 175.077 176.117 -0.080 0.000 1.002 73 I CA -1.440 59.830 61.300 -0.050 0.000 1.135 73 I CB 2.538 40.517 38.000 -0.034 0.000 1.288 73 I HN 0.283 8.448 8.210 -0.075 0.000 0.448 74 V N 9.350 129.226 119.914 -0.065 0.000 2.470 74 V HA -0.085 3.960 4.120 -0.124 0.000 0.276 74 V C -0.794 175.257 176.094 -0.070 0.000 1.040 74 V CA -0.315 61.942 62.300 -0.071 0.000 1.008 74 V CB -1.524 30.308 31.823 0.015 0.000 0.990 74 V HN 0.242 8.415 8.190 -0.028 0.000 0.477 75 K N 6.605 126.894 120.400 -0.185 0.000 2.350 75 K HA 0.427 4.663 4.320 -0.139 0.000 0.241 75 K C -1.272 175.163 176.600 -0.275 0.000 0.994 75 K CA -1.573 54.554 56.287 -0.267 0.000 0.839 75 K CB 3.508 35.734 32.500 -0.455 0.000 1.244 75 K HN -0.446 7.664 8.250 -0.234 0.000 0.443 76 G N -0.453 108.240 108.800 -0.178 0.000 2.726 76 G HA2 0.163 4.078 3.960 -0.074 0.000 0.198 76 G HA3 0.163 4.116 3.960 -0.012 0.000 0.198 76 G C -1.690 173.207 174.900 -0.005 0.000 1.195 76 G CA 0.607 45.667 45.100 -0.067 0.000 0.951 76 G HN 0.153 8.358 8.290 -0.142 0.000 0.532 77 K N 0.925 121.340 120.400 0.025 0.000 2.267 77 K HA 0.228 4.571 4.320 0.039 0.000 0.246 77 K C -0.252 176.362 176.600 0.022 0.000 0.954 77 K CA -0.593 55.714 56.287 0.033 0.000 0.824 77 K CB 1.165 33.689 32.500 0.041 0.000 1.167 77 K HN 0.138 8.404 8.250 0.026 0.000 0.431 78 N N -2.152 116.561 118.700 0.022 0.000 2.714 78 N HA -0.384 4.366 4.740 0.017 0.000 0.250 78 N C -1.582 173.936 175.510 0.014 0.000 1.117 78 N CA 1.043 54.103 53.050 0.016 0.000 0.719 78 N CB -0.933 37.563 38.487 0.014 0.000 1.081 78 N HN 0.426 8.821 8.380 0.026 0.000 0.557 79 V N -2.223 117.699 119.914 0.013 0.000 3.087 79 V HA 0.100 4.226 4.120 0.011 0.000 0.306 79 V C -1.293 174.806 176.094 0.007 0.000 1.187 79 V CA -1.799 60.507 62.300 0.010 0.000 0.999 79 V CB 2.224 34.053 31.823 0.010 0.000 1.049 79 V HN -0.784 7.381 8.190 0.014 0.034 0.431 80 D N 2.739 123.144 120.400 0.008 0.000 2.379 80 D HA 0.103 4.748 4.640 0.009 0.000 0.218 80 D C -0.942 175.359 176.300 0.003 0.000 1.006 80 D CA 0.952 54.956 54.000 0.007 0.000 0.893 80 D CB 1.163 41.969 40.800 0.010 0.000 1.019 80 D HN 0.025 8.401 8.370 0.010 0.000 0.503 81 L N -2.559 118.667 121.223 0.005 0.000 2.795 81 L HA 0.050 4.388 4.340 -0.003 0.000 0.260 81 L C -1.250 175.631 176.870 0.019 0.000 0.935 81 L CA 0.504 55.348 54.840 0.007 0.000 0.985 81 L CB 1.581 43.645 42.059 0.008 0.000 1.433 81 L HN -0.857 7.379 8.230 0.009 0.000 0.447 82 I N 5.578 126.165 120.570 0.028 0.000 2.339 82 I HA 0.030 4.229 4.170 0.049 0.000 0.245 82 I C -0.730 175.427 176.117 0.067 0.000 1.096 82 I CA 1.779 63.113 61.300 0.057 0.000 1.408 82 I CB 0.810 38.868 38.000 0.097 0.000 1.092 82 I HN 0.315 8.535 8.210 0.017 0.000 0.423 83 S N -5.876 109.863 115.700 0.065 0.000 2.656 83 S HA 0.298 4.904 4.470 0.052 -0.104 0.265 83 S C -2.043 172.584 174.600 0.044 0.000 1.132 83 S CA -0.570 57.669 58.200 0.066 0.000 0.819 83 S CB 2.507 65.772 63.200 0.108 0.000 1.119 83 S HN -0.773 7.568 8.310 0.051 0.000 0.476 84 E N -3.284 116.941 120.200 0.042 0.000 2.423 84 E HA 0.537 5.061 4.350 0.014 -0.166 0.280 84 E C -1.794 174.824 176.600 0.030 0.000 1.030 84 E CA -0.751 55.663 56.400 0.023 0.000 0.812 84 E CB 3.721 33.427 29.700 0.009 0.000 1.313 84 E HN 0.047 8.438 8.360 0.052 0.000 0.456 85 T N 0.609 115.174 114.554 0.018 0.000 2.942 85 T HA 0.334 4.700 4.350 0.027 0.000 0.327 85 T C -1.671 173.034 174.700 0.007 0.000 1.360 85 T CA -0.817 61.297 62.100 0.024 0.000 1.055 85 T CB 1.709 70.604 68.868 0.046 0.000 1.261 85 T HN -0.152 8.091 8.240 0.005 0.000 0.485 86 T N 5.371 119.928 114.554 0.006 0.000 2.837 86 T HA 0.196 4.532 4.350 -0.024 0.000 0.285 86 T C -0.697 174.007 174.700 0.006 0.000 0.984 86 T CA -0.856 61.238 62.100 -0.010 0.000 1.049 86 T CB 0.537 69.391 68.868 -0.024 0.000 0.947 86 T HN 0.202 8.451 8.240 0.015 0.000 0.472 87 V N 3.090 123.007 119.914 0.004 0.000 3.012 87 V HA 0.245 4.383 4.120 0.029 0.000 0.307 87 V C -1.871 174.243 176.094 0.032 0.000 1.166 87 V CA -0.896 61.419 62.300 0.025 0.000 0.974 87 V CB 4.309 36.156 31.823 0.039 0.000 1.040 87 V HN -0.137 8.045 8.190 -0.013 0.000 0.428 88 E N 3.597 123.828 120.200 0.053 0.000 2.191 88 E HA 0.259 4.658 4.350 0.082 0.000 0.278 88 E C -0.681 175.983 176.600 0.106 0.000 0.972 88 E CA -0.518 55.932 56.400 0.085 0.000 0.804 88 E CB 1.655 31.415 29.700 0.099 0.000 1.110 88 E HN 0.393 8.782 8.360 0.049 0.000 0.394 89 L N 3.952 125.263 121.223 0.146 0.000 2.354 89 L HA 0.016 4.432 4.340 0.127 0.000 0.212 89 L C 1.088 178.076 176.870 0.197 0.000 1.091 89 L CA 1.372 56.308 54.840 0.160 0.000 0.828 89 L CB 0.744 42.909 42.059 0.176 0.000 0.973 89 L HN 0.676 8.896 8.230 0.158 0.105 0.461 90 Y N 0.119 120.474 120.300 0.091 0.000 2.177 90 Y HA -0.354 4.244 4.550 0.079 0.000 0.291 90 Y C 1.194 177.134 175.900 0.066 0.000 1.117 90 Y CA 3.364 61.514 58.100 0.084 0.000 1.114 90 Y CB 0.680 39.200 38.460 0.099 0.000 1.017 90 Y HN -0.453 8.021 8.280 0.325 0.000 0.505 91 S N -0.491 115.286 115.700 0.129 0.000 2.370 91 S HA -0.418 4.025 4.470 -0.044 0.000 0.226 91 S C 2.101 176.681 174.600 -0.033 0.000 1.033 91 S CA 3.168 61.381 58.200 0.022 0.000 1.011 91 S CB -0.294 62.956 63.200 0.083 0.000 0.852 91 S HN 0.059 8.524 8.310 0.258 0.000 0.457 92 L N 1.746 122.973 121.223 0.007 0.000 2.013 92 L HA -0.314 4.017 4.340 -0.015 0.000 0.212 92 L C 1.431 178.280 176.870 -0.036 0.000 1.073 92 L CA 2.874 57.710 54.840 -0.007 0.000 0.753 92 L CB -0.461 41.611 42.059 0.023 0.000 0.890 92 L HN -0.579 7.675 8.230 0.052 0.007 0.432 93 A N -3.906 118.897 122.820 -0.029 0.000 2.032 93 A HA -0.310 4.083 4.320 0.122 0.000 0.221 93 A C 1.954 179.460 177.584 -0.129 0.000 1.165 93 A CA 2.746 54.797 52.037 0.022 0.000 0.645 93 A CB -1.038 17.987 19.000 0.042 0.000 0.807 93 A HN -0.304 7.830 8.150 -0.022 0.003 0.453 94 E N -1.948 118.139 120.200 -0.188 0.000 2.086 94 E HA -0.249 3.923 4.350 -0.297 0.000 0.190 94 E C 2.513 178.990 176.600 -0.205 0.000 0.975 94 E CA 2.534 58.796 56.400 -0.230 0.000 0.813 94 E CB -0.068 29.518 29.700 -0.190 0.000 0.768 94 E HN -0.208 7.886 8.360 -0.166 0.167 0.457 95 R N -0.260 120.158 120.500 -0.138 0.000 2.091 95 R HA -0.332 3.947 4.340 -0.101 0.000 0.238 95 R C 2.581 178.796 176.300 -0.141 0.000 1.136 95 R CA 3.199 59.233 56.100 -0.110 0.000 0.959 95 R CB -0.132 30.130 30.300 -0.065 0.000 0.856 95 R HN -0.269 7.863 8.270 -0.111 0.071 0.437 96 C N -2.847 116.354 119.300 -0.164 0.000 2.413 96 C HA -0.328 4.140 4.460 -0.136 -0.090 0.277 96 C C 2.332 177.160 174.990 -0.271 0.000 1.228 96 C CA 4.769 63.676 59.018 -0.184 0.000 1.731 96 C CB -0.618 27.037 27.740 -0.142 0.000 2.042 96 C HN -0.083 8.054 8.230 -0.144 0.007 0.468 97 R N -0.630 119.607 120.500 -0.439 0.000 2.117 97 R HA -0.380 3.671 4.340 -0.481 0.000 0.243 97 R C 2.323 178.468 176.300 -0.259 0.000 1.143 97 R CA 3.308 59.133 56.100 -0.459 0.000 0.968 97 R CB -0.530 29.421 30.300 -0.581 0.000 0.863 97 R HN -0.516 7.450 8.270 -0.507 0.000 0.444 98 K N -2.796 117.482 120.400 -0.204 0.000 2.211 98 K HA -0.220 4.024 4.320 -0.127 0.000 0.204 98 K C 1.229 177.763 176.600 -0.111 0.000 1.047 98 K CA 2.524 58.730 56.287 -0.135 0.000 0.935 98 K CB -0.539 31.898 32.500 -0.106 0.000 0.728 98 K HN -0.568 7.451 8.250 -0.219 0.100 0.452 99 N N -2.503 116.125 118.700 -0.121 0.000 2.327 99 N HA 0.121 4.817 4.740 -0.074 0.000 0.231 99 N C -1.307 174.144 175.510 -0.099 0.000 1.130 99 N CA -0.103 52.891 53.050 -0.093 0.000 0.845 99 N CB -0.044 38.393 38.487 -0.084 0.000 1.073 99 N HN -0.438 7.684 8.380 -0.148 0.169 0.496 100 N N -3.125 115.506 118.700 -0.115 0.000 2.714 100 N HA -0.372 4.299 4.740 -0.115 0.000 0.250 100 N C -1.071 174.370 175.510 -0.115 0.000 1.117 100 N CA 1.695 54.681 53.050 -0.106 0.000 0.719 100 N CB -1.563 36.880 38.487 -0.074 0.000 1.081 100 N HN 0.252 8.378 8.380 -0.126 0.178 0.557 101 G N -4.169 104.541 108.800 -0.151 0.000 2.725 101 G HA2 -0.097 3.774 3.960 -0.149 0.000 0.100 101 G HA3 -0.097 3.785 3.960 -0.129 0.000 0.100 101 G C -2.513 172.290 174.900 -0.162 0.000 2.315 101 G CA 0.158 45.167 45.100 -0.151 0.000 1.153 101 G HN -0.253 7.900 8.290 -0.177 0.030 0.325 102 K N 1.386 121.704 120.400 -0.137 0.000 2.375 102 K HA 0.488 4.783 4.320 -0.129 -0.053 0.249 102 K C -1.560 174.981 176.600 -0.098 0.000 0.942 102 K CA -1.237 54.976 56.287 -0.124 0.000 0.806 102 K CB 3.221 35.646 32.500 -0.125 0.000 1.227 102 K HN -0.195 7.984 8.250 -0.119 0.000 0.430 103 T N 2.179 116.680 114.554 -0.089 0.000 2.885 103 T HA 0.235 4.704 4.350 -0.061 -0.155 0.285 103 T C -1.163 173.499 174.700 -0.063 0.000 1.019 103 T CA -1.251 60.808 62.100 -0.069 0.000 1.010 103 T CB 2.537 71.365 68.868 -0.066 0.000 1.022 103 T HN -0.049 8.135 8.240 -0.093 0.000 0.466 104 E N 7.534 127.707 120.200 -0.046 0.000 2.134 104 E HA 0.256 4.543 4.350 -0.104 0.000 0.278 104 E C -0.853 175.724 176.600 -0.038 0.000 0.959 104 E CA -0.230 56.132 56.400 -0.063 0.000 0.783 104 E CB 0.635 30.314 29.700 -0.035 0.000 1.095 104 E HN 0.394 8.737 8.360 -0.029 0.000 0.399 105 I N 4.086 124.601 120.570 -0.091 0.000 2.608 105 I HA 0.275 4.484 4.170 0.066 0.000 0.295 105 I C -1.575 174.490 176.117 -0.087 0.000 1.049 105 I CA -0.858 60.430 61.300 -0.020 0.000 1.063 105 I CB 4.344 42.343 38.000 -0.001 0.000 1.248 105 I HN 0.049 8.170 8.210 -0.148 0.000 0.424 106 W N 5.078 126.398 121.300 0.032 0.000 2.278 106 W HA 0.263 4.955 4.660 0.053 0.000 0.317 106 W C -0.553 175.995 176.519 0.048 0.000 1.030 106 W CA -1.079 56.293 57.345 0.044 0.000 1.334 106 W CB 0.651 30.134 29.460 0.039 0.000 1.215 106 W HN 0.179 8.541 8.180 0.303 0.000 0.405 107 L N 3.598 124.960 121.223 0.231 0.000 2.461 107 L HA 0.037 4.463 4.340 0.144 0.000 0.272 107 L C -0.516 176.488 176.870 0.224 0.000 1.197 107 L CA 0.568 55.516 54.840 0.180 0.000 0.836 107 L CB 0.350 42.481 42.059 0.121 0.000 1.105 107 L HN 0.024 8.333 8.230 0.131 0.000 0.477 108 E N 1.781 122.076 120.200 0.158 0.000 2.256 108 E HA 0.215 4.664 4.350 0.165 0.000 0.243 108 E C -1.361 175.307 176.600 0.114 0.000 0.925 108 E CA -1.142 55.340 56.400 0.138 0.000 0.748 108 E CB 0.182 29.943 29.700 0.102 0.000 1.206 108 E HN 0.252 8.688 8.360 0.126 0.000 0.428 109 L N 4.435 125.741 121.223 0.138 0.000 2.367 109 L HA -0.075 4.486 4.340 0.096 -0.163 0.275 109 L C -0.503 176.424 176.870 0.096 0.000 1.129 109 L CA 0.046 54.959 54.840 0.122 0.000 0.839 109 L CB 0.223 42.387 42.059 0.175 0.000 1.133 109 L HN -0.195 8.140 8.230 0.175 0.000 0.453 110 K N 1.159 121.601 120.400 0.071 0.000 2.281 110 K HA 0.587 5.001 4.320 0.055 -0.061 0.242 110 K C -1.278 175.351 176.600 0.048 0.000 0.971 110 K CA -3.463 52.856 56.287 0.054 0.000 0.834 110 K CB 1.656 34.180 32.500 0.040 0.000 1.181 110 K HN -0.335 7.954 8.250 0.065 0.000 0.435 111 P HA -0.075 4.362 4.420 0.030 0.000 0.226 111 P C -1.216 176.106 177.300 0.037 0.000 1.153 111 P CA 1.404 64.523 63.100 0.033 0.000 0.777 111 P CB 0.261 31.976 31.700 0.024 0.000 0.794 112 Q N -3.151 116.679 119.800 0.049 0.000 2.418 112 Q HA 0.076 4.441 4.340 0.042 0.000 0.282 112 Q C -1.787 174.264 176.000 0.084 0.000 1.044 112 Q CA -1.096 54.737 55.803 0.049 0.000 0.813 112 Q CB 3.318 32.074 28.738 0.030 0.000 1.428 112 Q HN -0.576 7.671 8.270 0.056 0.057 0.402 113 G N -1.439 107.410 108.800 0.081 0.000 2.640 113 G HA2 -0.189 3.965 3.960 0.059 0.000 0.686 113 G HA3 -0.189 3.906 3.960 0.226 0.000 0.686 113 G C -2.517 172.499 174.900 0.194 0.000 1.229 113 G CA -0.380 44.805 45.100 0.142 0.000 0.796 113 G HN 0.204 8.524 8.290 0.050 0.000 0.654 114 R N -1.313 119.340 120.500 0.255 0.000 2.634 114 R HA 0.327 4.848 4.340 0.302 0.000 0.263 114 R C -2.651 173.920 176.300 0.451 0.000 1.060 114 R CA -0.916 55.371 56.100 0.311 0.000 0.898 114 R CB 3.300 33.734 30.300 0.223 0.000 1.253 114 R HN -0.220 8.182 8.270 0.221 0.000 0.461 115 M N -4.134 115.751 119.600 0.475 0.000 2.721 115 M HA 0.454 5.237 4.480 0.505 0.000 0.271 115 M C -3.004 173.362 176.300 0.110 0.000 1.259 115 M CA -0.467 55.080 55.300 0.413 0.000 0.835 115 M CB 4.172 36.992 32.600 0.366 0.000 1.689 115 M HN -0.200 8.345 8.290 0.425 0.000 0.470 116 L N -0.457 120.567 121.223 -0.333 0.000 2.289 116 L HA 0.378 3.959 4.340 -1.265 0.000 0.285 116 L C -2.349 174.283 176.870 -0.397 0.000 1.049 116 L CA -0.611 53.682 54.840 -0.912 0.000 0.804 116 L CB 2.952 44.257 42.059 -1.258 0.000 1.195 116 L HN -0.126 8.029 8.230 -0.126 0.000 0.428 117 M N 7.856 127.245 119.600 -0.352 0.000 2.043 117 M HA 0.363 4.769 4.480 -0.124 0.000 0.322 117 M C -2.372 173.821 176.300 -0.179 0.000 0.962 117 M CA -0.891 54.305 55.300 -0.173 0.000 0.927 117 M CB 1.689 34.240 32.600 -0.080 0.000 1.466 117 M HN 0.700 8.712 8.290 -0.463 0.000 0.412 118 N N 7.625 126.233 118.700 -0.153 0.000 2.527 118 N HA 0.382 5.042 4.740 -0.133 0.000 0.236 118 N C -1.613 173.832 175.510 -0.109 0.000 0.999 118 N CA -0.187 52.786 53.050 -0.129 0.000 0.935 118 N CB 2.350 40.769 38.487 -0.113 0.000 1.132 118 N HN -0.223 8.076 8.380 -0.136 0.000 0.511 119 A N 5.677 128.439 122.820 -0.097 0.000 2.274 119 A HA 0.355 4.757 4.320 -0.108 -0.147 0.309 119 A C -2.162 175.370 177.584 -0.086 0.000 1.226 119 A CA -1.357 50.627 52.037 -0.088 0.000 0.853 119 A CB 1.787 20.750 19.000 -0.062 0.000 1.146 119 A HN -0.135 7.959 8.150 -0.092 0.000 0.518 120 R N 3.448 123.894 120.500 -0.091 0.000 2.668 120 R HA 0.385 4.616 4.340 -0.182 0.000 0.279 120 R C -1.774 174.375 176.300 -0.251 0.000 0.976 120 R CA -1.720 54.264 56.100 -0.193 0.000 0.978 120 R CB 3.957 34.118 30.300 -0.231 0.000 1.133 120 R HN -0.273 7.849 8.270 -0.063 0.111 0.484 121 Y N 2.265 122.221 120.300 -0.574 0.000 2.323 121 Y HA -0.027 4.296 4.550 -0.379 0.000 0.331 121 Y C -1.217 174.146 175.900 -0.894 0.000 1.092 121 Y CA 0.887 58.663 58.100 -0.539 0.000 1.150 121 Y CB 1.547 39.784 38.460 -0.371 0.000 1.200 121 Y HN 0.096 8.171 8.280 -0.342 0.000 0.472 122 F N 2.230 121.674 119.950 -0.844 0.000 2.662 122 F HA 0.215 4.412 4.527 -0.550 0.000 0.312 122 F C -1.613 173.502 175.800 -1.141 0.000 1.113 122 F CA -1.171 56.270 58.000 -0.932 0.000 0.951 122 F CB 4.436 42.715 39.000 -1.202 0.000 1.344 122 F HN -0.270 7.354 8.300 -1.127 0.000 0.462 123 L N 0.727 121.639 121.223 -0.517 0.000 2.386 123 L HA 0.333 4.433 4.340 -0.400 0.000 0.271 123 L C -1.465 175.432 176.870 0.045 0.000 0.993 123 L CA -0.948 53.713 54.840 -0.299 0.000 0.819 123 L CB 2.916 44.895 42.059 -0.133 0.000 1.294 123 L HN 0.142 8.235 8.230 -0.228 0.000 0.414 124 E N 3.448 123.769 120.200 0.202 0.000 2.292 124 E HA 0.248 4.886 4.350 0.480 0.000 0.258 124 E C -0.381 176.301 176.600 0.136 0.000 1.115 124 E CA -0.663 55.932 56.400 0.325 0.000 0.929 124 E CB 2.026 31.905 29.700 0.299 0.000 1.161 124 E HN 0.125 8.535 8.360 0.083 0.000 0.453 125 M N -1.139 118.519 119.600 0.096 0.000 2.730 125 M HA 0.220 4.731 4.480 0.052 0.000 0.258 125 M C -0.354 175.971 176.300 0.041 0.000 1.279 125 M CA 0.976 56.309 55.300 0.055 0.000 1.183 125 M CB 1.298 33.922 32.600 0.039 0.000 1.291 125 M HN 0.087 8.432 8.290 0.092 0.000 0.518 126 S N 0.365 116.087 115.700 0.038 0.000 2.626 126 S HA 0.114 4.604 4.470 0.034 0.000 0.275 126 S C -1.521 173.099 174.600 0.033 0.000 1.175 126 S CA 0.316 58.534 58.200 0.030 0.000 0.982 126 S CB 0.811 64.021 63.200 0.018 0.000 1.093 126 S HN -0.726 7.608 8.310 0.039 0.000 0.472 127 G N 4.796 113.623 108.800 0.045 0.000 2.766 127 G HA2 0.388 4.378 3.960 0.050 0.000 0.288 127 G HA3 0.388 4.398 3.960 0.084 0.000 0.288 127 G C -2.837 172.102 174.900 0.065 0.000 1.408 127 G CA -0.320 44.817 45.100 0.062 0.000 0.852 127 G HN 0.082 8.398 8.290 0.044 0.000 0.487 128 P HA 0.204 4.650 4.420 0.043 0.000 0.273 128 P C -1.713 175.634 177.300 0.080 0.000 1.250 128 P CA -0.686 62.454 63.100 0.068 0.000 0.793 128 P CB 1.481 33.216 31.700 0.057 0.000 1.011 129 S N -0.734 115.000 115.700 0.056 0.000 2.594 129 S HA 0.129 4.639 4.470 0.067 0.000 0.296 129 S C -0.207 174.419 174.600 0.043 0.000 1.124 129 S CA -0.562 57.669 58.200 0.053 0.000 1.011 129 S CB 1.244 64.467 63.200 0.037 0.000 1.016 129 S HN -0.142 8.193 8.310 0.042 0.000 0.485 130 S N 6.021 121.750 115.700 0.049 0.000 2.455 130 S HA 0.073 4.561 4.470 0.030 0.000 0.278 130 S C 0.408 175.020 174.600 0.021 0.000 1.216 130 S CA 0.036 58.257 58.200 0.035 0.000 1.055 130 S CB 0.429 63.654 63.200 0.041 0.000 0.939 130 S HN 0.414 8.761 8.310 0.062 0.000 0.494 131 G N 0.000 108.808 108.800 0.013 0.000 5.446 131 G HA2 0.000 nan 3.960 nan 0.000 0.244 131 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 131 G CA 0.000 45.105 45.100 0.008 0.000 0.502 131 G HN 0.000 8.298 8.290 0.013 0.000 0.925