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 2jza_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQWTTVCKL DDILPGTGVC ALVEQQQIAV FRPRNDEQVY AISNIDPFAQ DATA SEQUENCE ASVLSRGIVA EHQDDLWVAS PLKKQHFRLY DGFCLEDGAY SVAAYDTQVT DATA SEQUENCE NGNVQISIAD SDVAVDNSQP LPLEHHHHHH 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 1 M HA 0.000 4.529 4.480 0.082 0.000 0.227 1 M C 0.000 176.419 176.300 0.199 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.634 32.600 0.057 0.000 1.302 2 S N 5.486 121.417 115.700 0.386 0.000 3.200 2 S HA 0.057 4.614 4.470 0.145 0.000 0.209 2 S C -0.098 174.595 174.600 0.156 0.000 0.869 2 S CA 0.382 58.718 58.200 0.228 0.000 0.820 2 S CB 0.422 63.742 63.200 0.200 0.000 0.834 2 S HN 0.572 9.352 8.310 0.782 0.000 0.622 3 Q N 0.158 120.003 119.800 0.075 0.000 2.189 3 Q HA 0.125 4.434 4.340 -0.051 0.000 0.221 3 Q C -1.165 174.696 176.000 -0.232 0.000 0.848 3 Q CA -0.374 55.353 55.803 -0.126 0.000 1.007 3 Q CB -0.125 28.475 28.738 -0.229 0.000 1.116 3 Q HN 0.091 8.435 8.270 0.124 0.000 0.481 4 W N 0.527 121.824 121.300 -0.006 0.000 2.308 4 W HA 0.677 5.575 4.660 -0.008 -0.242 0.311 4 W C 0.257 176.768 176.519 -0.014 0.000 1.088 4 W CA -1.751 55.591 57.345 -0.006 0.000 1.309 4 W CB 0.196 29.657 29.460 0.002 0.000 1.229 4 W HN -0.602 7.694 8.180 0.355 0.097 0.427 5 T N 7.053 121.686 114.554 0.131 0.000 2.837 5 T HA 0.276 4.671 4.350 0.076 0.000 0.285 5 T C -0.286 174.464 174.700 0.083 0.000 0.984 5 T CA -0.748 61.395 62.100 0.072 0.000 1.049 5 T CB 1.704 70.573 68.868 0.001 0.000 0.947 5 T HN 0.577 8.859 8.240 0.070 0.000 0.472 6 T N 7.749 122.340 114.554 0.062 0.000 2.870 6 T HA -0.151 4.375 4.350 0.066 -0.136 0.300 6 T C -0.112 174.606 174.700 0.031 0.000 0.989 6 T CA 1.696 63.826 62.100 0.050 0.000 1.139 6 T CB -0.128 68.761 68.868 0.034 0.000 0.920 6 T HN 0.438 8.709 8.240 0.053 0.000 0.537 7 V N 4.722 124.656 119.914 0.034 0.000 2.339 7 V HA 0.031 4.157 4.120 0.009 0.000 0.234 7 V C 0.302 176.403 176.094 0.011 0.000 1.053 7 V CA 2.398 64.710 62.300 0.019 0.000 1.042 7 V CB 1.061 32.901 31.823 0.028 0.000 0.678 7 V HN 0.703 8.921 8.190 0.046 0.000 0.475 8 C N -3.552 115.757 119.300 0.014 0.000 3.336 8 C HA 0.172 4.635 4.460 0.005 0.000 0.339 8 C C -2.044 172.952 174.990 0.009 0.000 1.468 8 C CA -1.817 57.206 59.018 0.008 0.000 1.287 8 C CB 3.414 31.155 27.740 0.003 0.000 1.682 8 C HN -0.234 8.009 8.230 0.021 0.000 0.451 9 K N -0.195 120.208 120.400 0.005 0.000 2.270 9 K HA 0.365 4.923 4.320 0.004 -0.235 0.276 9 K C 1.126 177.729 176.600 0.005 0.000 1.023 9 K CA 0.025 56.315 56.287 0.004 0.000 0.955 9 K CB 0.406 32.906 32.500 0.002 0.000 0.975 9 K HN 0.292 8.544 8.250 0.003 0.000 0.471 10 L N 2.204 123.430 121.223 0.004 0.000 2.083 10 L HA -0.259 4.088 4.340 0.011 0.000 0.209 10 L C 1.642 178.516 176.870 0.007 0.000 1.083 10 L CA 2.813 57.657 54.840 0.006 0.000 0.752 10 L CB 0.126 42.186 42.059 0.001 0.000 0.899 10 L HN 0.449 8.680 8.230 0.002 0.000 0.433 11 D N -0.994 119.409 120.400 0.004 0.000 2.183 11 D HA -0.196 4.447 4.640 0.006 0.000 0.203 11 D C 0.999 177.302 176.300 0.005 0.000 0.969 11 D CA 2.463 56.465 54.000 0.005 0.000 0.842 11 D CB -0.161 40.641 40.800 0.002 0.000 0.957 11 D HN 0.123 8.471 8.370 0.002 0.023 0.484 12 D N -2.513 117.889 120.400 0.003 0.000 2.310 12 D HA -0.090 4.550 4.640 0.001 0.000 0.212 12 D C -0.349 175.952 176.300 0.002 0.000 0.965 12 D CA 1.918 55.919 54.000 0.002 0.000 0.879 12 D CB 0.263 41.063 40.800 -0.000 0.000 0.921 12 D HN 0.203 8.574 8.370 0.003 0.000 0.510 13 I N 0.777 121.351 120.570 0.006 0.000 2.322 13 I HA -0.014 4.157 4.170 0.001 0.000 0.292 13 I C -1.115 175.010 176.117 0.014 0.000 1.060 13 I CA -1.761 59.544 61.300 0.008 0.000 1.309 13 I CB -0.935 37.074 38.000 0.015 0.000 1.415 13 I HN -0.742 7.302 8.210 0.008 0.170 0.492 14 L N 8.806 130.036 121.223 0.011 0.000 2.455 14 L HA 0.142 4.491 4.340 0.016 0.000 0.272 14 L C -1.381 175.505 176.870 0.028 0.000 1.174 14 L CA -1.356 53.494 54.840 0.016 0.000 0.869 14 L CB -0.331 41.735 42.059 0.011 0.000 1.130 14 L HN 0.335 8.568 8.230 0.005 0.000 0.474 15 P HA -0.295 4.159 4.420 0.056 0.000 0.264 15 P C 0.545 177.875 177.300 0.051 0.000 1.193 15 P CA 0.515 63.642 63.100 0.046 0.000 0.763 15 P CB 0.085 31.808 31.700 0.039 0.000 0.810 16 G N 5.406 114.249 108.800 0.072 0.000 2.149 16 G HA2 -0.403 3.616 3.960 0.098 0.000 0.235 16 G HA3 -0.403 3.595 3.960 0.063 0.000 0.235 16 G C -1.138 173.803 174.900 0.068 0.000 1.018 16 G CA 0.451 45.597 45.100 0.077 0.000 0.728 16 G HN 1.008 9.242 8.290 0.087 0.107 0.508 17 T N -0.522 114.069 114.554 0.061 0.000 2.731 17 T HA 0.278 4.638 4.350 0.016 0.000 0.300 17 T C -2.347 172.344 174.700 -0.016 0.000 1.283 17 T CA -1.435 60.677 62.100 0.020 0.000 1.005 17 T CB 3.452 72.324 68.868 0.007 0.000 1.420 17 T HN -0.660 7.626 8.240 0.077 0.000 0.503 18 G N -0.424 108.323 108.800 -0.088 0.000 2.387 18 G HA2 0.200 4.152 3.960 -0.101 0.000 0.309 18 G HA3 0.200 4.051 3.960 -0.287 -0.063 0.309 18 G C -2.632 172.151 174.900 -0.195 0.000 1.641 18 G CA 0.606 45.604 45.100 -0.169 0.000 0.904 18 G HN -0.141 8.102 8.290 -0.078 0.000 0.661 19 V N -1.484 118.345 119.914 -0.141 0.000 3.074 19 V HA 1.208 5.246 4.120 -0.137 0.000 0.314 19 V C -0.340 175.688 176.094 -0.109 0.000 1.117 19 V CA -4.179 58.051 62.300 -0.117 0.000 1.014 19 V CB 4.011 35.792 31.823 -0.070 0.000 1.057 19 V HN -0.034 8.090 8.190 -0.109 0.000 0.438 20 C N -1.114 118.132 119.300 -0.091 0.000 2.463 20 C HA 0.609 5.158 4.460 -0.074 -0.133 0.380 20 C C 0.046 175.008 174.990 -0.047 0.000 1.264 20 C CA -2.232 56.744 59.018 -0.069 0.000 2.161 20 C CB 1.515 29.217 27.740 -0.062 0.000 2.515 20 C HN -0.051 8.128 8.230 -0.085 0.000 0.565 21 A N 2.842 125.640 122.820 -0.037 0.000 2.401 21 A HA 0.207 4.510 4.320 -0.029 0.000 0.310 21 A C -2.098 175.468 177.584 -0.029 0.000 1.075 21 A CA -1.312 50.707 52.037 -0.029 0.000 0.746 21 A CB 2.477 21.463 19.000 -0.023 0.000 1.277 21 A HN 0.988 9.014 8.150 -0.037 0.102 0.425 22 L N 2.261 123.467 121.223 -0.027 0.000 2.462 22 L HA 0.077 4.398 4.340 -0.032 0.000 0.283 22 L C -1.288 175.562 176.870 -0.033 0.000 1.166 22 L CA 0.191 55.013 54.840 -0.030 0.000 0.964 22 L CB -0.527 41.517 42.059 -0.025 0.000 1.294 22 L HN 0.229 8.444 8.230 -0.025 0.000 0.449 23 V N 9.220 129.108 119.914 -0.043 0.000 2.284 23 V HA 0.045 4.142 4.120 -0.039 0.000 0.260 23 V C -0.218 175.837 176.094 -0.065 0.000 1.084 23 V CA -0.730 61.539 62.300 -0.052 0.000 0.894 23 V CB -1.629 30.156 31.823 -0.063 0.000 1.119 23 V HN 0.486 8.648 8.190 -0.047 0.000 0.484 24 E N 4.981 125.151 120.200 -0.050 0.000 4.072 24 E HA -0.454 3.872 4.350 -0.040 0.000 0.199 24 E C 0.288 176.858 176.600 -0.050 0.000 1.247 24 E CA 3.113 59.482 56.400 -0.051 0.000 2.229 24 E CB -1.800 27.860 29.700 -0.065 0.000 1.859 24 E HN 0.428 8.765 8.360 -0.039 0.000 0.321 25 Q N -1.251 118.510 119.800 -0.065 0.000 2.288 25 Q HA 0.062 4.377 4.340 -0.041 0.000 0.256 25 Q C -0.994 174.974 176.000 -0.054 0.000 0.835 25 Q CA 0.705 56.475 55.803 -0.055 0.000 0.958 25 Q CB 2.479 31.183 28.738 -0.057 0.000 1.125 25 Q HN -0.012 8.174 8.270 -0.085 0.034 0.513 26 Q N -1.812 117.944 119.800 -0.074 0.000 2.394 26 Q HA 0.327 4.643 4.340 -0.040 0.000 0.273 26 Q C -1.583 174.383 176.000 -0.056 0.000 1.089 26 Q CA -1.321 54.443 55.803 -0.065 0.000 0.812 26 Q CB 3.708 32.385 28.738 -0.103 0.000 1.353 26 Q HN -0.268 7.948 8.270 -0.091 0.000 0.438 27 Q N 2.264 122.045 119.800 -0.032 0.000 2.288 27 Q HA 0.370 4.902 4.340 -0.033 -0.212 0.258 27 Q C -0.530 175.458 176.000 -0.019 0.000 0.957 27 Q CA 0.270 56.057 55.803 -0.028 0.000 0.919 27 Q CB 1.121 29.846 28.738 -0.022 0.000 1.185 27 Q HN 0.373 8.631 8.270 -0.021 0.000 0.408 28 I N 3.107 123.664 120.570 -0.022 0.000 2.498 28 I HA 0.331 4.622 4.170 0.026 -0.106 0.290 28 I C -2.227 173.881 176.117 -0.015 0.000 1.032 28 I CA -1.326 59.975 61.300 0.002 0.000 1.073 28 I CB 3.658 41.661 38.000 0.004 0.000 1.251 28 I HN 0.478 8.671 8.210 -0.029 0.000 0.426 29 A N 6.799 129.605 122.820 -0.023 0.000 2.312 29 A HA 0.699 5.085 4.320 -0.116 -0.136 0.326 29 A C -1.923 175.611 177.584 -0.083 0.000 1.172 29 A CA -2.440 49.526 52.037 -0.119 0.000 0.821 29 A CB 2.707 21.555 19.000 -0.253 0.000 1.166 29 A HN 1.097 9.257 8.150 0.018 0.000 0.493 30 V N 3.032 122.878 119.914 -0.113 0.000 2.293 30 V HA 0.269 4.657 4.120 0.148 -0.179 0.275 30 V C -1.091 175.001 176.094 -0.004 0.000 1.021 30 V CA -0.916 61.396 62.300 0.020 0.000 0.815 30 V CB 0.057 31.901 31.823 0.035 0.000 1.025 30 V HN -0.226 7.873 8.190 -0.153 0.000 0.448 31 F N 8.032 128.056 119.950 0.124 0.000 2.502 31 F HA -0.066 4.629 4.527 0.090 -0.115 0.371 31 F C -0.491 175.407 175.800 0.163 0.000 1.083 31 F CA 0.611 58.695 58.000 0.140 0.000 1.174 31 F CB 0.461 39.566 39.000 0.176 0.000 1.096 31 F HN 1.083 9.630 8.300 0.571 0.095 0.545 32 R N 4.861 125.507 120.500 0.244 0.000 2.272 32 R HA 0.518 4.979 4.340 0.200 0.000 0.323 32 R C -1.847 174.561 176.300 0.180 0.000 1.002 32 R CA -3.330 52.880 56.100 0.183 0.000 0.900 32 R CB 1.589 31.948 30.300 0.099 0.000 1.151 32 R HN 0.889 9.260 8.270 0.169 0.000 0.507 33 P HA -0.096 4.423 4.420 0.165 0.000 0.213 33 P C -0.100 177.268 177.300 0.112 0.000 1.169 33 P CA 1.296 64.498 63.100 0.170 0.000 0.885 33 P CB 0.343 32.163 31.700 0.201 0.000 0.779 34 R N -4.912 115.645 120.500 0.095 0.000 3.084 34 R HA 0.285 4.661 4.340 0.060 0.000 0.234 34 R C -1.070 175.259 176.300 0.049 0.000 1.433 34 R CA -1.299 54.840 56.100 0.064 0.000 1.053 34 R CB 2.247 32.580 30.300 0.055 0.000 1.449 34 R HN -0.329 8.003 8.270 0.105 0.000 0.505 35 N N -0.916 117.804 118.700 0.034 0.000 2.501 35 N HA -0.179 4.576 4.740 0.026 0.000 0.195 35 N C -0.498 175.022 175.510 0.016 0.000 1.213 35 N CA 0.260 53.324 53.050 0.024 0.000 0.864 35 N CB -0.136 38.362 38.487 0.019 0.000 0.999 35 N HN 0.201 8.601 8.380 0.033 0.000 0.454 36 D N -0.701 119.709 120.400 0.017 0.000 2.414 36 D HA -0.023 4.617 4.640 -0.001 0.000 0.251 36 D C 0.551 176.847 176.300 -0.006 0.000 1.252 36 D CA -0.033 53.969 54.000 0.003 0.000 0.999 36 D CB 1.327 42.128 40.800 0.002 0.000 1.093 36 D HN -0.412 7.846 8.370 0.027 0.128 0.515 37 E N -1.503 118.683 120.200 -0.023 0.000 2.340 37 E HA -0.109 4.229 4.350 -0.021 0.000 0.194 37 E C 0.288 176.853 176.600 -0.058 0.000 0.996 37 E CA 0.763 57.143 56.400 -0.033 0.000 0.869 37 E CB 0.611 30.288 29.700 -0.039 0.000 0.835 37 E HN 0.266 8.610 8.360 -0.027 0.000 0.493 38 Q N 0.800 120.551 119.800 -0.081 0.000 2.359 38 Q HA -0.144 4.091 4.340 -0.175 0.000 0.249 38 Q C -0.453 175.427 176.000 -0.201 0.000 1.181 38 Q CA 0.387 56.093 55.803 -0.160 0.000 0.897 38 Q CB -0.611 28.026 28.738 -0.169 0.000 1.424 38 Q HN -0.168 8.482 8.270 -0.061 -0.416 0.478 39 V N -2.957 116.833 119.914 -0.206 0.000 3.234 39 V HA 0.520 4.657 4.120 -0.046 -0.045 0.317 39 V C -1.173 174.745 176.094 -0.294 0.000 1.147 39 V CA -3.772 58.451 62.300 -0.128 0.000 1.037 39 V CB 2.749 34.594 31.823 0.035 0.000 1.148 39 V HN -0.549 7.541 8.190 -0.168 0.000 0.455 40 Y N -1.002 119.421 120.300 0.205 0.000 2.426 40 Y HA 0.248 4.936 4.550 0.228 0.000 0.325 40 Y C -1.583 174.516 175.900 0.332 0.000 0.989 40 Y CA -1.309 56.942 58.100 0.252 0.000 1.284 40 Y CB 1.611 40.173 38.460 0.169 0.000 1.104 40 Y HN 0.377 8.786 8.280 0.392 0.107 0.481 41 A N 6.615 129.638 122.820 0.337 0.000 2.444 41 A HA 0.916 5.644 4.320 0.257 -0.254 0.332 41 A C -1.354 176.391 177.584 0.269 0.000 1.430 41 A CA -1.509 50.684 52.037 0.261 0.000 0.975 41 A CB 0.181 19.282 19.000 0.168 0.000 1.147 41 A HN 0.620 8.936 8.150 0.276 0.000 0.524 42 I N -2.918 117.827 120.570 0.292 0.000 3.239 42 I HA 0.740 5.077 4.170 0.278 0.000 0.314 42 I C -1.284 174.948 176.117 0.191 0.000 1.126 42 I CA -2.721 58.729 61.300 0.251 0.000 0.973 42 I CB 3.835 41.956 38.000 0.202 0.000 1.252 42 I HN 0.267 8.680 8.210 0.337 0.000 0.463 43 S N 2.086 117.890 115.700 0.173 0.000 3.036 43 S HA 0.177 4.808 4.470 0.076 -0.115 0.301 43 S C -1.074 173.537 174.600 0.017 0.000 1.205 43 S CA 0.017 58.278 58.200 0.101 0.000 0.999 43 S CB -1.323 61.968 63.200 0.152 0.000 1.337 43 S HN 0.217 8.645 8.310 0.197 0.000 0.515 44 N N 6.046 124.744 118.700 -0.003 0.000 2.851 44 N HA 0.229 4.869 4.740 -0.167 0.000 0.248 44 N C -2.383 173.061 175.510 -0.110 0.000 1.221 44 N CA -1.444 51.550 53.050 -0.093 0.000 0.847 44 N CB 0.982 39.461 38.487 -0.012 0.000 1.150 44 N HN -0.438 7.952 8.380 0.017 0.000 0.507 45 I N 1.517 122.031 120.570 -0.093 0.000 2.569 45 I HA 0.250 4.527 4.170 -0.050 -0.137 0.296 45 I C -1.271 174.846 176.117 0.001 0.000 1.028 45 I CA -2.642 58.631 61.300 -0.045 0.000 1.082 45 I CB 2.671 40.658 38.000 -0.023 0.000 1.264 45 I HN -0.100 8.047 8.210 -0.105 0.000 0.429 46 D N 5.312 125.747 120.400 0.058 0.000 2.280 46 D HA 0.568 5.347 4.640 0.233 0.000 0.243 46 D C -0.995 175.397 176.300 0.154 0.000 1.129 46 D CA -3.124 50.972 54.000 0.161 0.000 0.848 46 D CB 2.814 43.727 40.800 0.187 0.000 1.107 46 D HN -0.366 8.025 8.370 0.035 0.000 0.471 47 P HA -0.084 4.397 4.420 0.101 0.000 0.228 47 P C -0.699 176.709 177.300 0.181 0.000 1.151 47 P CA 1.453 64.646 63.100 0.155 0.000 0.770 47 P CB 0.120 31.922 31.700 0.169 0.000 0.786 48 F N -2.452 117.532 119.950 0.057 0.000 2.746 48 F HA 0.086 4.634 4.527 0.034 0.000 0.297 48 F C -0.058 175.761 175.800 0.031 0.000 1.113 48 F CA -0.099 57.925 58.000 0.040 0.000 1.367 48 F CB 1.187 40.209 39.000 0.037 0.000 1.111 48 F HN -0.010 8.734 8.300 0.327 -0.248 0.590 49 A N -2.483 120.357 122.820 0.033 0.000 2.141 49 A HA 0.095 4.325 4.320 -0.151 0.000 0.201 49 A C -0.297 177.262 177.584 -0.041 0.000 1.344 49 A CA 0.569 52.583 52.037 -0.037 0.000 0.971 49 A CB 1.682 20.713 19.000 0.053 0.000 1.035 49 A HN -0.152 7.895 8.150 0.116 0.173 0.480 50 Q N -6.807 112.988 119.800 -0.008 0.000 2.416 50 Q HA -0.484 3.856 4.340 0.001 0.000 0.235 50 Q C -1.708 174.281 176.000 -0.018 0.000 0.773 50 Q CA 1.377 57.172 55.803 -0.014 0.000 1.286 50 Q CB -2.678 26.040 28.738 -0.033 0.000 1.556 50 Q HN 0.597 8.883 8.270 0.027 0.000 0.650 51 A N -4.283 118.528 122.820 -0.015 0.000 2.483 51 A HA 0.635 4.933 4.320 -0.036 0.000 0.286 51 A C -0.431 177.130 177.584 -0.038 0.000 1.207 51 A CA -1.856 50.163 52.037 -0.029 0.000 0.764 51 A CB 3.112 22.095 19.000 -0.029 0.000 1.341 51 A HN -0.681 7.405 8.150 -0.000 0.064 0.428 52 S N 0.599 116.257 115.700 -0.070 0.000 3.122 52 S HA 0.111 4.677 4.470 -0.116 -0.165 0.249 52 S C 1.322 175.865 174.600 -0.094 0.000 1.334 52 S CA -0.954 57.175 58.200 -0.118 0.000 1.251 52 S CB -1.025 62.059 63.200 -0.193 0.000 1.034 52 S HN 0.509 8.776 8.310 -0.071 0.000 0.478 53 V N -0.148 119.746 119.914 -0.033 0.000 2.809 53 V HA -0.184 3.931 4.120 -0.007 0.000 0.256 53 V C -0.400 175.703 176.094 0.016 0.000 1.080 53 V CA 1.774 64.076 62.300 0.004 0.000 1.102 53 V CB -0.427 31.424 31.823 0.047 0.000 0.705 53 V HN -0.234 7.846 8.190 -0.017 0.100 0.475 54 L N -4.925 116.294 121.223 -0.006 0.000 2.554 54 L HA 0.008 4.384 4.340 0.060 0.000 0.226 54 L C 0.567 177.435 176.870 -0.002 0.000 1.137 54 L CA 0.709 55.543 54.840 -0.011 0.000 0.863 54 L CB -0.256 41.735 42.059 -0.114 0.000 0.985 54 L HN -0.058 8.123 8.230 -0.026 0.034 0.451 55 S N -2.194 113.452 115.700 -0.090 0.000 2.502 55 S HA 0.104 4.653 4.470 0.132 0.000 0.215 55 S C 0.419 174.952 174.600 -0.113 0.000 1.009 55 S CA 1.277 59.325 58.200 -0.253 0.000 0.908 55 S CB 0.977 63.660 63.200 -0.861 0.000 0.801 55 S HN -0.268 7.754 8.310 -0.117 0.218 0.505 56 R N 0.871 121.339 120.500 -0.054 0.000 2.391 56 R HA 0.048 4.378 4.340 -0.017 0.000 0.249 56 R C 0.211 176.538 176.300 0.046 0.000 0.957 56 R CA -0.473 55.621 56.100 -0.010 0.000 1.093 56 R CB 0.300 30.586 30.300 -0.022 0.000 1.156 56 R HN -0.714 7.415 8.270 -0.053 0.109 0.526 57 G N -1.013 107.839 108.800 0.086 0.000 2.546 57 G HA2 0.032 4.040 3.960 0.081 0.000 0.239 57 G HA3 0.032 4.217 3.960 0.122 -0.152 0.239 57 G C -0.691 174.266 174.900 0.096 0.000 1.476 57 G CA -0.937 44.223 45.100 0.099 0.000 1.064 57 G HN -0.687 7.557 8.290 0.106 0.109 0.561 58 I N 0.923 121.543 120.570 0.084 0.000 2.281 58 I HA -0.011 4.198 4.170 0.064 0.000 0.293 58 I C -0.973 175.182 176.117 0.063 0.000 1.085 58 I CA -0.077 61.260 61.300 0.061 0.000 1.257 58 I CB -0.617 37.404 38.000 0.035 0.000 1.430 58 I HN -0.217 8.044 8.210 0.085 0.000 0.489 59 V N 9.814 129.780 119.914 0.088 0.000 2.356 59 V HA 0.251 4.603 4.120 0.083 -0.182 0.258 59 V C -0.411 175.727 176.094 0.073 0.000 1.065 59 V CA -0.362 61.994 62.300 0.094 0.000 0.935 59 V CB -1.308 30.598 31.823 0.140 0.000 1.061 59 V HN 0.218 8.463 8.190 0.092 0.000 0.484 60 A N 9.376 132.237 122.820 0.067 0.000 2.567 60 A HA 0.387 4.748 4.320 0.068 0.000 0.289 60 A C -2.741 174.906 177.584 0.106 0.000 1.177 60 A CA -1.014 51.063 52.037 0.066 0.000 0.694 60 A CB 3.418 22.439 19.000 0.035 0.000 1.292 60 A HN 0.655 8.846 8.150 0.068 0.000 0.425 61 E N -0.267 119.986 120.200 0.087 0.000 2.152 61 E HA 0.231 4.934 4.350 0.225 -0.218 0.285 61 E C -0.217 176.390 176.600 0.012 0.000 1.043 61 E CA -0.879 55.589 56.400 0.113 0.000 0.839 61 E CB 0.424 30.174 29.700 0.082 0.000 1.069 61 E HN 0.168 8.563 8.360 0.059 0.000 0.399 62 H N 7.964 126.900 119.070 -0.223 0.000 2.465 62 H HA 0.016 4.391 4.556 -0.303 0.000 0.289 62 H C -0.439 174.664 175.328 -0.376 0.000 1.022 62 H CA 1.824 57.565 56.048 -0.511 0.000 1.340 62 H CB 1.185 30.131 29.762 -1.359 0.000 1.437 62 H HN 0.398 8.723 8.280 0.076 0.000 0.539 63 Q N -3.398 116.276 119.800 -0.210 0.000 2.024 63 Q HA -0.032 4.191 4.340 -0.196 0.000 0.155 63 Q C -0.874 175.152 176.000 0.044 0.000 0.584 63 Q CA 0.714 56.452 55.803 -0.109 0.000 0.855 63 Q CB 1.275 29.999 28.738 -0.023 0.000 1.073 63 Q HN -0.096 8.145 8.270 -0.048 0.000 0.313 64 D N -2.323 118.184 120.400 0.178 0.000 2.399 64 D HA 0.106 4.812 4.640 0.110 0.000 0.269 64 D C -1.277 175.154 176.300 0.218 0.000 1.105 64 D CA 0.257 54.359 54.000 0.169 0.000 0.844 64 D CB 1.438 42.334 40.800 0.160 0.000 1.372 64 D HN -0.117 8.434 8.370 0.303 0.000 0.517 65 D N -2.328 118.295 120.400 0.371 0.000 2.650 65 D HA 0.128 4.887 4.640 0.199 0.000 0.255 65 D C -2.197 174.330 176.300 0.379 0.000 1.135 65 D CA -1.005 53.181 54.000 0.311 0.000 1.099 65 D CB 3.001 43.945 40.800 0.241 0.000 1.273 65 D HN -0.497 8.194 8.370 0.535 0.000 0.628 66 L N -0.697 120.615 121.223 0.149 0.000 2.265 66 L HA 0.039 4.500 4.340 0.203 0.000 0.288 66 L C -0.881 175.966 176.870 -0.037 0.000 1.058 66 L CA -0.126 54.762 54.840 0.080 0.000 0.809 66 L CB 0.387 42.395 42.059 -0.084 0.000 1.179 66 L HN 0.329 8.576 8.230 0.027 0.000 0.429 67 W N 3.601 124.825 121.300 -0.128 0.000 2.781 67 W HA 0.617 5.297 4.660 -0.205 -0.142 0.345 67 W C -1.912 174.504 176.519 -0.173 0.000 1.085 67 W CA -1.573 55.673 57.345 -0.165 0.000 1.198 67 W CB 3.323 32.706 29.460 -0.129 0.000 1.423 67 W HN 1.025 9.426 8.180 0.368 0.000 0.532 68 V N 1.586 121.540 119.914 0.067 0.000 2.384 68 V HA 0.666 5.022 4.120 0.067 -0.196 0.287 68 V C -2.250 173.913 176.094 0.115 0.000 1.020 68 V CA -2.992 59.360 62.300 0.085 0.000 0.850 68 V CB 3.501 35.397 31.823 0.122 0.000 0.987 68 V HN 0.978 9.092 8.190 0.059 0.111 0.436 69 A N 9.488 132.303 122.820 -0.010 0.000 2.310 69 A HA 0.239 4.515 4.320 -0.075 0.000 0.300 69 A C -1.114 176.567 177.584 0.162 0.000 1.269 69 A CA -1.583 50.433 52.037 -0.035 0.000 0.909 69 A CB 0.572 19.484 19.000 -0.147 0.000 1.144 69 A HN 1.059 9.083 8.150 -0.013 0.118 0.540 70 S N 4.868 120.746 115.700 0.297 0.000 2.525 70 S HA 0.084 4.712 4.470 0.265 0.000 0.285 70 S C -0.204 174.510 174.600 0.189 0.000 1.283 70 S CA -2.368 56.013 58.200 0.302 0.000 1.072 70 S CB 0.780 64.266 63.200 0.476 0.000 0.867 70 S HN -0.249 8.280 8.310 0.365 0.000 0.492 71 P HA -0.075 4.401 4.420 0.092 0.000 0.219 71 P C 0.162 177.515 177.300 0.088 0.000 1.150 71 P CA 2.161 65.322 63.100 0.101 0.000 0.814 71 P CB 0.268 32.019 31.700 0.084 0.000 0.787 72 L N -2.831 118.451 121.223 0.099 0.000 2.265 72 L HA 0.002 4.367 4.340 0.042 0.000 0.195 72 L C 2.017 178.917 176.870 0.050 0.000 1.083 72 L CA 1.573 56.451 54.840 0.062 0.000 0.798 72 L CB 0.103 42.197 42.059 0.058 0.000 0.989 72 L HN -0.827 7.454 8.230 0.128 0.025 0.472 73 K N -3.984 116.470 120.400 0.091 0.000 2.365 73 K HA -0.021 4.285 4.320 -0.022 0.000 0.197 73 K C 0.508 177.150 176.600 0.071 0.000 1.042 73 K CA 0.357 56.674 56.287 0.050 0.000 0.987 73 K CB 0.105 32.644 32.500 0.064 0.000 0.779 73 K HN -0.187 8.154 8.250 0.151 0.000 0.484 74 K N -4.998 115.482 120.400 0.135 0.000 3.571 74 K HA -0.399 4.258 4.320 0.173 -0.234 0.275 74 K C -0.341 176.351 176.600 0.154 0.000 1.034 74 K CA 1.514 57.882 56.287 0.135 0.000 1.116 74 K CB -1.542 30.996 32.500 0.063 0.000 1.386 74 K HN -0.464 7.770 8.250 0.174 0.120 0.466 75 Q N 0.050 119.880 119.800 0.049 0.000 2.369 75 Q HA -0.166 4.083 4.340 -0.151 0.000 0.295 75 Q C -0.162 175.781 176.000 -0.094 0.000 1.075 75 Q CA 0.951 56.669 55.803 -0.143 0.000 0.941 75 Q CB 0.415 28.938 28.738 -0.359 0.000 1.260 75 Q HN -0.579 7.590 8.270 0.052 0.132 0.417 76 H N 3.053 121.917 119.070 -0.343 0.000 2.641 76 H HA 0.406 5.132 4.556 0.022 -0.157 0.295 76 H C -0.408 174.805 175.328 -0.191 0.000 1.070 76 H CA -2.062 53.902 56.048 -0.140 0.000 1.257 76 H CB 0.482 30.124 29.762 -0.201 0.000 1.393 76 H HN 0.173 8.336 8.280 -0.194 0.000 0.464 77 F N 4.147 124.113 119.950 0.027 0.000 2.424 77 F HA 0.464 5.035 4.527 -0.337 -0.246 0.356 77 F C -0.249 175.279 175.800 -0.452 0.000 1.110 77 F CA -0.926 56.939 58.000 -0.225 0.000 1.161 77 F CB 0.759 39.663 39.000 -0.160 0.000 1.115 77 F HN 0.437 8.969 8.300 0.387 0.000 0.507 78 R N 4.798 124.832 120.500 -0.776 0.000 2.316 78 R HA 0.043 3.722 4.340 -1.303 -0.120 0.314 78 R C 0.726 176.671 176.300 -0.592 0.000 1.069 78 R CA -0.042 55.397 56.100 -1.102 0.000 0.959 78 R CB 0.477 29.956 30.300 -1.368 0.000 0.987 78 R HN -0.141 7.594 8.270 -0.891 0.000 0.446 79 L N 7.433 128.252 121.223 -0.673 0.000 2.013 79 L HA -0.355 3.480 4.340 -0.841 0.000 0.212 79 L C 0.705 177.319 176.870 -0.426 0.000 1.073 79 L CA 3.491 57.850 54.840 -0.802 0.000 0.753 79 L CB -0.040 41.192 42.059 -1.378 0.000 0.890 79 L HN 0.250 8.046 8.230 -0.723 0.000 0.432 80 Y N -5.524 114.543 120.300 -0.387 0.000 2.490 80 Y HA -0.101 4.511 4.550 0.103 0.000 0.281 80 Y C -0.244 175.622 175.900 -0.057 0.000 1.174 80 Y CA 0.787 58.870 58.100 -0.028 0.000 1.295 80 Y CB 0.864 39.426 38.460 0.169 0.000 1.062 80 Y HN -0.404 7.707 8.280 -0.282 0.000 0.522 81 D N -1.818 118.504 120.400 -0.131 0.000 2.735 81 D HA 0.049 4.601 4.640 -0.147 0.000 0.267 81 D C 0.852 177.111 176.300 -0.068 0.000 1.081 81 D CA 1.114 55.056 54.000 -0.096 0.000 0.980 81 D CB 2.829 43.645 40.800 0.025 0.000 1.129 81 D HN -0.283 7.776 8.370 -0.183 0.201 0.459 82 G N -2.126 106.656 108.800 -0.029 0.000 2.238 82 G HA2 -0.275 3.699 3.960 0.023 0.000 0.217 82 G HA3 -0.275 3.679 3.960 -0.010 0.000 0.217 82 G C -0.656 174.325 174.900 0.135 0.000 0.996 82 G CA -0.109 45.008 45.100 0.029 0.000 0.632 82 G HN 0.076 8.313 8.290 -0.089 0.000 0.503 83 F N -0.487 119.407 119.950 -0.094 0.000 2.406 83 F HA 0.318 4.822 4.527 -0.038 0.000 0.327 83 F C -1.347 174.380 175.800 -0.120 0.000 1.153 83 F CA -2.362 55.592 58.000 -0.078 0.000 1.218 83 F CB 0.825 39.777 39.000 -0.081 0.000 1.215 83 F HN -0.746 7.948 8.300 0.418 -0.143 0.570 84 C N 4.272 123.322 119.300 -0.417 0.000 2.184 84 C HA 0.430 4.533 4.460 -0.853 -0.155 0.328 84 C C 0.087 174.785 174.990 -0.487 0.000 1.081 84 C CA -1.209 57.434 59.018 -0.626 0.000 1.533 84 C CB -1.554 25.880 27.740 -0.510 0.000 1.905 84 C HN 0.772 8.956 8.230 -0.077 0.000 0.439 85 L N 5.102 125.998 121.223 -0.546 0.000 3.572 85 L HA -0.511 3.730 4.340 -0.165 0.000 0.053 85 L C -0.927 175.920 176.870 -0.038 0.000 4.349 85 L CA 3.489 58.172 54.840 -0.262 0.000 0.629 85 L CB -0.799 41.087 42.059 -0.288 0.000 3.504 85 L HN 1.116 8.945 8.230 -0.669 0.000 0.812 86 E N -1.577 118.632 120.200 0.015 0.000 3.203 86 E HA 0.127 4.663 4.350 0.311 0.000 0.200 86 E C -0.316 176.379 176.600 0.158 0.000 1.089 86 E CA 0.279 56.773 56.400 0.156 0.000 1.430 86 E CB 2.120 31.859 29.700 0.065 0.000 1.328 86 E HN -0.050 8.237 8.360 -0.075 0.028 0.580 87 D N 0.108 120.545 120.400 0.062 0.000 2.373 87 D HA 0.110 4.801 4.640 0.084 0.000 0.227 87 D C -0.001 176.332 176.300 0.055 0.000 1.091 87 D CA -0.822 53.214 54.000 0.059 0.000 0.840 87 D CB 1.093 41.907 40.800 0.024 0.000 1.060 87 D HN -0.348 8.026 8.370 0.007 0.000 0.502 88 G N 4.494 113.354 108.800 0.100 0.000 3.213 88 G HA2 0.029 4.030 3.960 0.068 0.000 0.263 88 G HA3 0.029 4.070 3.960 0.134 0.000 0.263 88 G C -0.642 174.313 174.900 0.092 0.000 0.829 88 G CA -0.539 44.622 45.100 0.101 0.000 1.983 88 G HN 0.511 8.871 8.290 0.116 0.000 0.616 89 A N 3.247 126.122 122.820 0.092 0.000 2.307 89 A HA 0.122 4.501 4.320 0.097 0.000 0.218 89 A C -1.094 176.627 177.584 0.228 0.000 1.228 89 A CA 1.072 53.177 52.037 0.114 0.000 0.857 89 A CB 0.392 19.433 19.000 0.069 0.000 0.897 89 A HN -0.098 8.034 8.150 0.065 0.057 0.495 90 Y N -2.833 117.500 120.300 0.055 0.000 2.898 90 Y HA 0.063 4.681 4.550 0.113 0.000 0.249 90 Y C -2.057 173.973 175.900 0.218 0.000 1.108 90 Y CA -1.420 56.756 58.100 0.127 0.000 1.184 90 Y CB 0.577 39.126 38.460 0.148 0.000 1.245 90 Y HN -0.503 7.809 8.280 0.202 0.089 0.611 91 S N 2.474 118.247 115.700 0.122 0.000 2.560 91 S HA -0.027 4.717 4.470 0.172 -0.171 0.284 91 S C -0.367 174.233 174.600 0.000 0.000 1.327 91 S CA 0.733 58.991 58.200 0.096 0.000 1.055 91 S CB 0.848 64.097 63.200 0.083 0.000 0.868 91 S HN -0.219 8.169 8.310 0.130 0.000 0.506 92 V N -0.174 119.742 119.914 0.003 0.000 3.406 92 V HA 0.385 4.433 4.120 -0.119 0.000 0.305 92 V C -1.664 174.382 176.094 -0.080 0.000 1.136 92 V CA -2.811 59.439 62.300 -0.083 0.000 1.011 92 V CB 1.206 32.948 31.823 -0.136 0.000 1.221 92 V HN -0.284 7.962 8.190 0.093 0.000 0.454 93 A N -1.146 121.620 122.820 -0.090 0.000 2.292 93 A HA 0.350 4.536 4.320 -0.223 0.000 0.319 93 A C -1.843 175.622 177.584 -0.199 0.000 1.206 93 A CA -1.023 50.905 52.037 -0.182 0.000 0.835 93 A CB 1.230 20.135 19.000 -0.159 0.000 1.164 93 A HN -0.301 7.813 8.150 -0.061 0.000 0.505 94 A N 4.243 126.865 122.820 -0.330 0.000 2.293 94 A HA 0.307 4.572 4.320 -0.092 0.000 0.312 94 A C -1.451 175.923 177.584 -0.350 0.000 1.309 94 A CA -0.918 50.965 52.037 -0.257 0.000 0.839 94 A CB 0.506 19.330 19.000 -0.293 0.000 1.155 94 A HN 0.297 8.213 8.150 -0.390 0.000 0.501 95 Y N 2.813 123.081 120.300 -0.053 0.000 2.354 95 Y HA -0.011 4.500 4.550 -0.065 0.000 0.322 95 Y C -0.737 175.181 175.900 0.030 0.000 1.253 95 Y CA -0.466 57.612 58.100 -0.037 0.000 1.272 95 Y CB 1.555 39.995 38.460 -0.033 0.000 1.255 95 Y HN 0.066 8.457 8.280 0.185 0.000 0.500 96 D N -0.077 120.461 120.400 0.229 0.000 2.313 96 D HA 0.098 4.952 4.640 0.356 0.000 0.247 96 D C -0.996 175.589 176.300 0.476 0.000 1.094 96 D CA -0.423 53.778 54.000 0.336 0.000 0.925 96 D CB 1.514 42.529 40.800 0.359 0.000 1.188 96 D HN 0.250 8.735 8.370 0.192 0.000 0.430 97 T N -1.557 113.291 114.554 0.491 0.000 2.906 97 T HA 0.588 5.432 4.350 0.551 -0.163 0.295 97 T C -1.265 173.548 174.700 0.188 0.000 1.061 97 T CA -1.793 60.553 62.100 0.409 0.000 1.000 97 T CB 3.340 72.347 68.868 0.231 0.000 1.103 97 T HN 0.057 8.552 8.240 0.424 0.000 0.486 98 Q N -0.457 119.359 119.800 0.026 0.000 2.456 98 Q HA 0.413 4.647 4.340 -0.177 0.000 0.283 98 Q C -2.294 173.635 176.000 -0.117 0.000 1.084 98 Q CA -1.463 54.212 55.803 -0.213 0.000 0.801 98 Q CB 3.551 31.912 28.738 -0.628 0.000 1.434 98 Q HN 0.894 9.152 8.270 0.171 0.115 0.419 99 V N 3.144 122.981 119.914 -0.129 0.000 2.326 99 V HA 0.582 4.848 4.120 -0.056 -0.179 0.281 99 V C 0.209 176.245 176.094 -0.096 0.000 1.015 99 V CA -0.959 61.290 62.300 -0.084 0.000 0.823 99 V CB 0.288 32.070 31.823 -0.068 0.000 1.009 99 V HN 0.438 8.534 8.190 -0.157 0.000 0.436 100 T N 8.282 122.789 114.554 -0.079 0.000 2.612 100 T HA -0.133 4.158 4.350 -0.099 0.000 0.251 100 T C 0.158 174.826 174.700 -0.053 0.000 1.090 100 T CA 1.727 63.783 62.100 -0.074 0.000 1.198 100 T CB 0.760 69.596 68.868 -0.055 0.000 0.878 100 T HN 0.103 8.308 8.240 -0.059 0.000 0.401 101 N N 0.423 119.101 118.700 -0.036 0.000 2.675 101 N HA 0.076 4.797 4.740 -0.032 0.000 0.254 101 N C -0.272 175.226 175.510 -0.020 0.000 1.224 101 N CA 0.491 53.524 53.050 -0.028 0.000 0.777 101 N CB 1.173 39.646 38.487 -0.023 0.000 1.256 101 N HN -0.170 8.192 8.380 -0.030 0.000 0.531 102 G N 2.037 110.824 108.800 -0.021 0.000 2.189 102 G HA2 -0.526 3.425 3.960 -0.015 0.000 0.267 102 G HA3 -0.526 3.427 3.960 -0.011 0.000 0.267 102 G C -1.868 173.026 174.900 -0.010 0.000 0.975 102 G CA 0.965 46.056 45.100 -0.014 0.000 0.644 102 G HN 0.504 8.778 8.290 -0.026 0.000 0.537 103 N N -1.235 117.458 118.700 -0.011 0.000 2.238 103 N HA 0.408 5.149 4.740 0.002 0.000 0.302 103 N C -1.784 173.726 175.510 0.000 0.000 1.072 103 N CA -0.883 52.166 53.050 -0.002 0.000 0.792 103 N CB 3.250 41.739 38.487 0.002 0.000 1.425 103 N HN -0.659 7.619 8.380 -0.017 0.092 0.478 104 V N 2.180 122.102 119.914 0.014 0.000 2.427 104 V HA 0.335 4.612 4.120 0.011 -0.150 0.286 104 V C -1.203 174.927 176.094 0.060 0.000 1.034 104 V CA -0.682 61.635 62.300 0.027 0.000 0.893 104 V CB 0.832 32.675 31.823 0.033 0.000 0.982 104 V HN -0.194 8.006 8.190 0.016 0.000 0.452 105 Q N 5.987 125.844 119.800 0.095 0.000 2.387 105 Q HA 0.947 5.518 4.340 0.134 -0.150 0.273 105 Q C -1.197 174.991 176.000 0.313 0.000 1.089 105 Q CA -2.022 53.887 55.803 0.177 0.000 0.824 105 Q CB 4.153 33.011 28.738 0.201 0.000 1.367 105 Q HN 1.079 9.282 8.270 0.071 0.110 0.443 106 I N -3.213 117.527 120.570 0.283 0.000 2.846 106 I HA 0.853 5.437 4.170 0.436 -0.152 0.307 106 I C -2.004 174.121 176.117 0.014 0.000 1.053 106 I CA -3.150 58.301 61.300 0.251 0.000 1.050 106 I CB 3.829 41.882 38.000 0.089 0.000 1.239 106 I HN 0.732 9.054 8.210 0.186 0.000 0.439 107 S N 2.640 118.118 115.700 -0.369 0.000 2.416 107 S HA 0.166 4.196 4.470 -1.010 -0.166 0.302 107 S C 0.781 175.130 174.600 -0.419 0.000 1.120 107 S CA -1.107 56.602 58.200 -0.818 0.000 1.067 107 S CB -0.478 62.011 63.200 -1.185 0.000 1.057 107 S HN 0.027 8.232 8.310 -0.175 0.000 0.518 108 I N 4.173 124.529 120.570 -0.358 0.000 2.349 108 I HA 0.061 3.953 4.170 -0.462 0.000 0.302 108 I C -1.846 174.117 176.117 -0.256 0.000 1.180 108 I CA -0.979 60.124 61.300 -0.328 0.000 1.405 108 I CB -2.104 35.754 38.000 -0.237 0.000 1.474 108 I HN -0.315 7.686 8.210 -0.347 0.000 0.632 109 A N 8.782 131.472 122.820 -0.216 0.000 2.621 109 A HA 0.215 4.482 4.320 -0.088 0.000 0.329 109 A C -1.299 176.269 177.584 -0.025 0.000 1.458 109 A CA -1.582 50.416 52.037 -0.066 0.000 1.052 109 A CB 0.157 19.181 19.000 0.041 0.000 1.142 109 A HN -0.127 7.833 8.150 -0.258 0.035 0.523 110 D N 1.852 122.209 120.400 -0.071 0.000 2.434 110 D HA -0.186 4.615 4.640 -0.082 -0.210 0.252 110 D C -0.204 176.111 176.300 0.026 0.000 1.185 110 D CA 0.621 54.593 54.000 -0.046 0.000 0.886 110 D CB 0.252 41.019 40.800 -0.056 0.000 1.148 110 D HN -0.071 8.248 8.370 -0.085 0.000 0.483 111 S N 3.889 119.635 115.700 0.077 0.000 2.517 111 S HA -0.011 4.492 4.470 0.056 0.000 0.228 111 S C -0.514 174.113 174.600 0.044 0.000 1.060 111 S CA 1.294 59.540 58.200 0.078 0.000 0.937 111 S CB 1.341 64.616 63.200 0.125 0.000 0.840 111 S HN 0.538 9.268 8.310 0.090 -0.366 0.546 112 D N 1.383 121.811 120.400 0.047 0.000 2.476 112 D HA 0.196 4.848 4.640 0.020 0.000 0.251 112 D C -1.818 174.493 176.300 0.018 0.000 1.291 112 D CA -0.347 53.670 54.000 0.028 0.000 0.939 112 D CB 1.212 42.030 40.800 0.030 0.000 1.221 112 D HN -0.297 8.250 8.370 0.068 -0.135 0.567 113 V N 3.192 123.110 119.914 0.007 0.000 2.394 113 V HA 0.149 4.267 4.120 -0.004 0.000 0.282 113 V C -0.452 175.643 176.094 0.001 0.000 1.031 113 V CA -0.589 61.710 62.300 -0.002 0.000 0.881 113 V CB 0.252 32.068 31.823 -0.011 0.000 0.982 113 V HN 0.218 8.412 8.190 0.007 0.000 0.451 114 A N 7.495 130.315 122.820 0.001 0.000 2.346 114 A HA 0.312 4.634 4.320 0.004 0.000 0.313 114 A C -1.315 176.268 177.584 -0.001 0.000 1.140 114 A CA -0.468 51.571 52.037 0.003 0.000 0.826 114 A CB 1.033 20.038 19.000 0.008 0.000 1.332 114 A HN 0.062 8.211 8.150 -0.002 0.000 0.457 115 V N -0.038 119.877 119.914 0.000 0.000 2.686 115 V HA 0.126 4.243 4.120 -0.005 0.000 0.295 115 V C -0.281 175.811 176.094 -0.003 0.000 1.057 115 V CA -0.052 62.246 62.300 -0.002 0.000 1.012 115 V CB 1.344 33.166 31.823 -0.001 0.000 1.006 115 V HN -0.038 8.153 8.190 0.003 0.000 0.477 116 D N 4.412 124.809 120.400 -0.006 0.000 2.399 116 D HA -0.040 4.595 4.640 -0.008 0.000 0.241 116 D C -0.627 175.669 176.300 -0.007 0.000 1.133 116 D CA 0.123 54.118 54.000 -0.008 0.000 0.890 116 D CB 1.379 42.173 40.800 -0.010 0.000 1.201 116 D HN -0.103 8.263 8.370 -0.007 0.000 0.432 117 N N 2.380 121.075 118.700 -0.009 0.000 2.524 117 N HA -0.047 4.689 4.740 -0.005 0.000 0.283 117 N C -0.287 175.216 175.510 -0.011 0.000 1.142 117 N CA -0.015 53.030 53.050 -0.009 0.000 0.984 117 N CB 0.773 39.252 38.487 -0.012 0.000 1.155 117 N HN -0.032 8.342 8.380 -0.011 0.000 0.467 118 S N 0.208 115.902 115.700 -0.009 0.000 2.891 118 S HA 0.110 4.574 4.470 -0.010 0.000 0.186 118 S C -0.390 174.203 174.600 -0.012 0.000 1.401 118 S CA -0.173 58.021 58.200 -0.009 0.000 1.035 118 S CB -0.439 62.758 63.200 -0.006 0.000 1.293 118 S HN 0.216 8.522 8.310 -0.007 0.000 0.493 119 Q N 4.303 124.093 119.800 -0.017 0.000 2.230 119 Q HA 0.325 4.653 4.340 -0.020 0.000 0.253 119 Q C -2.135 173.854 176.000 -0.019 0.000 0.919 119 Q CA -2.559 53.231 55.803 -0.022 0.000 0.908 119 Q CB 0.893 29.610 28.738 -0.034 0.000 1.245 119 Q HN -0.347 8.019 8.270 -0.018 -0.106 0.437 120 P HA 0.024 4.438 4.420 -0.010 0.000 0.266 120 P C -0.665 176.627 177.300 -0.013 0.000 1.215 120 P CA 0.035 63.128 63.100 -0.012 0.000 0.763 120 P CB 0.257 31.950 31.700 -0.010 0.000 0.806 121 L N 4.238 125.455 121.223 -0.009 0.000 2.476 121 L HA 0.105 4.438 4.340 -0.012 0.000 0.264 121 L C -0.816 176.054 176.870 0.000 0.000 1.224 121 L CA -1.247 53.589 54.840 -0.007 0.000 0.821 121 L CB -0.784 41.273 42.059 -0.004 0.000 1.101 121 L HN -0.026 8.199 8.230 -0.008 0.000 0.488 122 P HA -0.122 4.313 4.420 0.025 0.000 0.260 122 P C -1.536 175.783 177.300 0.031 0.000 1.172 122 P CA 0.396 63.510 63.100 0.022 0.000 0.760 122 P CB 0.105 31.819 31.700 0.023 0.000 0.773 123 L N 3.334 124.579 121.223 0.036 0.000 2.275 123 L HA 0.140 4.497 4.340 0.027 0.000 0.288 123 L C -0.067 176.842 176.870 0.065 0.000 1.046 123 L CA -0.581 54.276 54.840 0.027 0.000 0.805 123 L CB 1.206 43.257 42.059 -0.013 0.000 1.193 123 L HN -0.098 8.156 8.230 0.039 0.000 0.426 124 E N 4.058 124.303 120.200 0.074 0.000 2.360 124 E HA -0.036 4.410 4.350 0.160 0.000 0.269 124 E C -0.277 176.391 176.600 0.112 0.000 1.022 124 E CA -0.092 56.380 56.400 0.120 0.000 0.887 124 E CB 0.316 30.073 29.700 0.095 0.000 0.990 124 E HN 0.292 8.687 8.360 0.058 0.000 0.426 125 H N 4.034 123.109 119.070 0.009 0.000 2.969 125 H HA 0.070 4.562 4.556 -0.106 0.000 0.269 125 H C -0.400 174.878 175.328 -0.083 0.000 1.223 125 H CA -0.585 55.429 56.048 -0.057 0.000 1.400 125 H CB -0.587 29.160 29.762 -0.026 0.000 1.500 125 H HN 0.245 8.736 8.280 0.353 0.000 0.486 126 H N 0.932 119.985 119.070 -0.029 0.000 2.848 126 H HA 0.088 4.666 4.556 0.037 0.000 0.317 126 H C -0.541 174.631 175.328 -0.260 0.000 1.046 126 H CA -0.943 55.056 56.048 -0.082 0.000 1.470 126 H CB 0.458 30.148 29.762 -0.120 0.000 1.483 126 H HN 0.100 8.223 8.280 -0.262 0.000 0.548 127 H N 1.597 120.566 119.070 -0.168 0.000 3.034 127 H HA -0.166 4.306 4.556 -0.140 0.000 0.324 127 H C -0.901 174.272 175.328 -0.259 0.000 1.015 127 H CA -0.150 55.785 56.048 -0.188 0.000 1.429 127 H CB 0.531 30.218 29.762 -0.125 0.000 1.429 127 H HN 0.161 8.691 8.280 0.417 0.000 0.585 128 H N 4.742 123.786 119.070 -0.043 0.000 2.594 128 H HA 0.131 4.631 4.556 -0.093 0.000 0.304 128 H C -0.070 175.279 175.328 0.034 0.000 1.068 128 H CA -0.468 55.551 56.048 -0.048 0.000 1.308 128 H CB -0.035 29.724 29.762 -0.006 0.000 1.409 128 H HN 0.346 8.681 8.280 0.092 0.000 0.460 129 H N 3.279 122.321 119.070 -0.048 0.000 4.632 129 H HA -0.380 4.204 4.556 0.047 0.000 0.265 129 H C -0.715 174.598 175.328 -0.024 0.000 0.564 129 H CA -0.221 55.832 56.048 0.009 0.000 0.711 129 H CB 0.377 30.180 29.762 0.067 0.000 0.989 129 H HN 0.550 8.829 8.280 -0.001 0.000 0.308 130 H N 0.000 118.723 119.070 -0.579 0.000 2.539 130 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 130 H CA 0.000 55.876 56.048 -0.286 0.000 1.023 130 H CB 0.000 29.640 29.762 -0.204 0.000 1.292 130 H HN 0.000 7.881 8.280 -0.665 0.000 0.496