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 2jmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEHKPKKDDF RNEFDHLLIE QANHAIEKGE HQLLYLQHQL DELNENKSKE DATA SEQUENCE LQEKIIRELD VVCAMIEGAQ GALERELKRT DLNILERFNY EEAQTLSKIL DATA SEQUENCE LKDLKETEQK VKDIQTQ 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 Q HA 0.000 4.355 4.340 0.024 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 1 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 2 E N 2.493 122.717 120.200 0.039 0.000 2.063 2 E HA 0.278 4.666 4.350 0.064 0.000 0.265 2 E C -1.083 175.557 176.600 0.066 0.000 0.919 2 E CA -0.138 56.292 56.400 0.051 0.000 0.756 2 E CB 0.515 30.233 29.700 0.030 0.000 1.120 2 E HN 0.208 8.581 8.360 0.022 0.000 0.414 3 H N 4.193 123.273 119.070 0.016 0.000 2.685 3 H HA 0.146 4.715 4.556 0.021 0.000 0.286 3 H C -1.005 174.334 175.328 0.018 0.000 1.102 3 H CA -0.299 55.761 56.048 0.019 0.000 1.254 3 H CB 0.067 29.840 29.762 0.018 0.000 1.397 3 H HN 0.234 8.623 8.280 0.181 0.000 0.473 4 K N 6.304 126.819 120.400 0.192 0.000 2.281 4 K HA 0.385 4.790 4.320 0.141 0.000 0.242 4 K C -2.333 174.363 176.600 0.160 0.000 0.971 4 K CA -3.032 53.343 56.287 0.146 0.000 0.834 4 K CB -0.262 32.281 32.500 0.071 0.000 1.181 4 K HN 0.155 8.448 8.250 0.071 0.000 0.435 5 P HA 0.041 4.532 4.420 0.117 0.000 0.271 5 P C -0.991 176.347 177.300 0.063 0.000 1.220 5 P CA -0.140 63.014 63.100 0.090 0.000 0.768 5 P CB 0.646 32.380 31.700 0.056 0.000 0.848 6 K N 3.326 123.762 120.400 0.059 0.000 2.616 6 K HA 0.155 4.494 4.320 0.032 0.000 0.241 6 K C -0.976 175.636 176.600 0.021 0.000 0.961 6 K CA -0.322 55.988 56.287 0.038 0.000 0.942 6 K CB 0.601 33.124 32.500 0.038 0.000 1.153 6 K HN 0.107 8.402 8.250 0.075 0.000 0.452 7 K N 3.434 123.841 120.400 0.012 0.000 2.378 7 K HA 0.138 4.446 4.320 -0.021 0.000 0.252 7 K C -0.709 175.891 176.600 0.000 0.000 0.931 7 K CA -0.686 55.599 56.287 -0.004 0.000 0.794 7 K CB 1.780 34.277 32.500 -0.005 0.000 1.181 7 K HN 0.064 8.325 8.250 0.018 0.000 0.425 8 D N 3.479 123.874 120.400 -0.008 0.000 2.502 8 D HA -0.096 4.544 4.640 -0.000 0.000 0.249 8 D C 0.190 176.491 176.300 0.001 0.000 1.188 8 D CA 1.088 55.082 54.000 -0.010 0.000 0.890 8 D CB 0.872 41.648 40.800 -0.040 0.000 1.140 8 D HN 0.116 8.476 8.370 -0.018 0.000 0.505 9 D N 4.908 125.329 120.400 0.035 0.000 2.162 9 D HA -0.121 4.545 4.640 0.044 0.000 0.205 9 D C 0.673 177.050 176.300 0.129 0.000 0.964 9 D CA 1.625 55.665 54.000 0.067 0.000 0.847 9 D CB 0.549 41.392 40.800 0.071 0.000 0.988 9 D HN 0.231 8.624 8.370 0.038 0.000 0.480 10 F N 1.080 120.991 119.950 -0.066 0.000 2.499 10 F HA 0.196 4.699 4.527 -0.040 0.000 0.353 10 F C -0.146 175.573 175.800 -0.135 0.000 1.196 10 F CA -1.180 56.777 58.000 -0.072 0.000 1.244 10 F CB 0.047 39.010 39.000 -0.062 0.000 1.577 10 F HN -0.314 8.100 8.300 0.190 0.000 0.614 11 R N 3.983 124.317 120.500 -0.277 0.000 2.057 11 R HA -0.115 4.146 4.340 -0.364 -0.140 0.224 11 R C -0.068 175.955 176.300 -0.461 0.000 1.136 11 R CA 1.133 57.038 56.100 -0.326 0.000 0.968 11 R CB 0.829 31.022 30.300 -0.178 0.000 0.863 11 R HN -0.408 7.760 8.270 -0.170 0.000 0.433 12 N N -0.540 117.852 118.700 -0.514 0.000 2.411 12 N HA -0.163 4.248 4.740 -0.548 0.000 0.282 12 N C -0.316 174.775 175.510 -0.698 0.000 1.322 12 N CA 0.938 53.651 53.050 -0.562 0.000 0.943 12 N CB -0.617 37.708 38.487 -0.271 0.000 1.266 12 N HN -0.010 8.119 8.380 -0.419 0.000 0.486 13 E N 5.776 125.663 120.200 -0.520 0.000 2.462 13 E HA 0.158 4.340 4.350 -0.279 0.000 0.255 13 E C -0.788 175.731 176.600 -0.135 0.000 1.311 13 E CA -1.864 54.370 56.400 -0.276 0.000 1.629 13 E CB -1.010 28.611 29.700 -0.131 0.000 1.510 13 E HN 0.185 8.245 8.360 -0.500 0.000 0.438 14 F N -0.094 119.823 119.950 -0.055 0.000 2.069 14 F HA -0.387 4.139 4.527 -0.001 0.000 0.298 14 F C 1.450 177.292 175.800 0.071 0.000 1.113 14 F CA 2.690 60.694 58.000 0.006 0.000 1.214 14 F CB -0.246 38.751 39.000 -0.005 0.000 0.978 14 F HN -0.533 7.655 8.300 -0.068 0.071 0.474 15 D N -2.028 118.549 120.400 0.294 0.000 2.190 15 D HA -0.381 4.382 4.640 0.205 0.000 0.200 15 D C -0.093 176.351 176.300 0.239 0.000 0.992 15 D CA 1.030 55.167 54.000 0.229 0.000 0.854 15 D CB -0.473 40.456 40.800 0.214 0.000 0.936 15 D HN -0.008 8.554 8.370 0.320 0.000 0.462 16 H N -1.674 117.443 119.070 0.078 0.000 2.756 16 H HA -0.381 4.188 4.556 0.023 0.000 0.315 16 H C -1.355 174.006 175.328 0.055 0.000 1.210 16 H CA 0.401 56.476 56.048 0.044 0.000 1.150 16 H CB -2.151 27.631 29.762 0.033 0.000 1.463 16 H HN -0.093 8.178 8.280 0.207 0.133 0.427 17 L N -1.676 119.560 121.223 0.022 0.000 2.467 17 L HA -0.074 4.291 4.340 0.043 0.000 0.270 17 L C 1.200 178.025 176.870 -0.076 0.000 1.205 17 L CA 0.477 55.323 54.840 0.011 0.000 0.828 17 L CB 0.487 42.581 42.059 0.057 0.000 1.101 17 L HN -0.453 8.078 8.230 0.073 -0.258 0.479 18 L N 2.127 123.329 121.223 -0.036 0.000 1.955 18 L HA -0.381 3.888 4.340 -0.118 0.000 0.213 18 L C 1.884 178.696 176.870 -0.096 0.000 1.072 18 L CA 3.507 58.305 54.840 -0.070 0.000 0.755 18 L CB -0.493 41.562 42.059 -0.007 0.000 0.888 18 L HN 0.307 8.546 8.230 0.016 0.000 0.432 19 I N -2.068 118.475 120.570 -0.045 0.000 2.335 19 I HA -0.503 3.587 4.170 -0.133 0.000 0.251 19 I C 2.099 178.188 176.117 -0.046 0.000 1.129 19 I CA 2.960 64.225 61.300 -0.058 0.000 1.402 19 I CB -1.484 36.526 38.000 0.018 0.000 1.069 19 I HN -0.116 8.106 8.210 0.019 0.000 0.424 20 E N -0.233 119.953 120.200 -0.024 0.000 2.038 20 E HA -0.441 3.920 4.350 0.020 0.000 0.195 20 E C 2.559 179.145 176.600 -0.024 0.000 1.000 20 E CA 3.805 60.203 56.400 -0.004 0.000 0.803 20 E CB -0.987 28.730 29.700 0.027 0.000 0.750 20 E HN -0.095 8.155 8.360 -0.016 0.101 0.448 21 Q N -0.363 119.381 119.800 -0.094 0.000 2.124 21 Q HA -0.213 4.152 4.340 -0.016 -0.035 0.202 21 Q C 2.128 178.100 176.000 -0.047 0.000 0.977 21 Q CA 2.415 58.163 55.803 -0.092 0.000 0.850 21 Q CB -0.407 28.186 28.738 -0.241 0.000 0.901 21 Q HN -0.147 7.993 8.270 -0.144 0.044 0.429 22 A N -0.288 122.484 122.820 -0.081 0.000 1.877 22 A HA -0.338 3.932 4.320 -0.084 0.000 0.216 22 A C 2.102 179.659 177.584 -0.045 0.000 1.186 22 A CA 3.281 55.267 52.037 -0.086 0.000 0.620 22 A CB -0.883 18.028 19.000 -0.148 0.000 0.822 22 A HN 0.187 8.274 8.150 -0.105 0.000 0.443 23 N N -2.448 116.235 118.700 -0.028 0.000 2.120 23 N HA -0.427 4.299 4.740 -0.022 0.000 0.188 23 N C 1.833 177.384 175.510 0.069 0.000 1.024 23 N CA 4.133 57.183 53.050 0.000 0.000 0.852 23 N CB 0.116 38.599 38.487 -0.005 0.000 1.003 23 N HN 0.162 8.406 8.380 -0.041 0.112 0.424 24 H N 1.168 120.212 119.070 -0.044 0.000 2.389 24 H HA -0.247 4.291 4.556 -0.030 0.000 0.299 24 H C 1.571 176.876 175.328 -0.039 0.000 1.081 24 H CA 2.861 58.886 56.048 -0.039 0.000 1.345 24 H CB 0.561 30.295 29.762 -0.047 0.000 1.393 24 H HN -0.158 8.202 8.280 0.133 0.000 0.520 25 A N -0.582 122.236 122.820 -0.003 0.000 1.855 25 A HA -0.294 3.947 4.320 -0.133 0.000 0.215 25 A C 1.911 179.469 177.584 -0.043 0.000 1.191 25 A CA 3.253 55.248 52.037 -0.070 0.000 0.613 25 A CB -0.597 18.368 19.000 -0.059 0.000 0.829 25 A HN 0.079 8.166 8.150 0.032 0.082 0.442 26 I N -5.431 115.126 120.570 -0.021 0.000 2.361 26 I HA -0.523 3.638 4.170 -0.016 0.000 0.251 26 I C 1.592 177.715 176.117 0.010 0.000 1.133 26 I CA 3.412 64.704 61.300 -0.012 0.000 1.413 26 I CB -0.669 37.319 38.000 -0.020 0.000 1.073 26 I HN 0.051 8.249 8.210 -0.020 0.000 0.424 27 E N 1.354 121.570 120.200 0.027 0.000 2.028 27 E HA -0.349 4.032 4.350 0.052 0.000 0.191 27 E C 2.373 179.004 176.600 0.052 0.000 0.988 27 E CA 3.270 59.702 56.400 0.052 0.000 0.799 27 E CB -0.538 29.215 29.700 0.088 0.000 0.755 27 E HN -0.050 8.311 8.360 0.032 0.018 0.447 28 K N 0.119 120.520 120.400 0.001 0.000 2.009 28 K HA -0.343 3.970 4.320 -0.011 0.000 0.210 28 K C 2.396 179.018 176.600 0.036 0.000 1.049 28 K CA 3.509 59.782 56.287 -0.022 0.000 0.929 28 K CB -0.111 32.304 32.500 -0.141 0.000 0.714 28 K HN -0.110 8.126 8.250 -0.024 0.000 0.440 29 G N -2.174 106.631 108.800 0.008 0.000 2.459 29 G HA2 -0.362 3.610 3.960 0.019 0.000 0.217 29 G HA3 -0.362 3.601 3.960 0.004 0.000 0.217 29 G C 0.856 175.784 174.900 0.047 0.000 1.183 29 G CA 2.034 47.146 45.100 0.020 0.000 0.776 29 G HN -0.044 8.235 8.290 -0.019 0.000 0.552 30 E N 2.177 122.407 120.200 0.051 0.000 2.070 30 E HA -0.494 3.878 4.350 0.036 0.000 0.197 30 E C 1.608 178.257 176.600 0.082 0.000 1.004 30 E CA 3.524 59.957 56.400 0.055 0.000 0.805 30 E CB -0.096 29.635 29.700 0.051 0.000 0.744 30 E HN -0.326 8.058 8.360 0.040 0.000 0.451 31 H N 0.207 119.291 119.070 0.023 0.000 2.290 31 H HA -0.372 4.212 4.556 0.046 0.000 0.298 31 H C 2.473 177.840 175.328 0.065 0.000 1.087 31 H CA 4.121 60.191 56.048 0.037 0.000 1.291 31 H CB 0.325 30.097 29.762 0.017 0.000 1.369 31 H HN -0.300 8.098 8.280 0.195 0.000 0.492 32 Q N -1.974 117.898 119.800 0.121 0.000 2.096 32 Q HA -0.363 4.032 4.340 0.092 0.000 0.204 32 Q C 2.658 178.704 176.000 0.076 0.000 0.982 32 Q CA 3.224 59.084 55.803 0.094 0.000 0.850 32 Q CB -0.198 28.598 28.738 0.097 0.000 0.901 32 Q HN -0.119 8.265 8.270 0.190 0.000 0.422 33 L N 0.450 121.700 121.223 0.045 0.000 2.017 33 L HA -0.315 4.046 4.340 0.035 0.000 0.208 33 L C 1.877 178.754 176.870 0.013 0.000 1.073 33 L CA 2.571 57.428 54.840 0.029 0.000 0.745 33 L CB -0.660 41.411 42.059 0.020 0.000 0.894 33 L HN 0.021 8.193 8.230 0.048 0.087 0.432 34 L N -2.243 118.976 121.223 -0.007 0.000 2.042 34 L HA -0.509 3.826 4.340 -0.007 0.000 0.210 34 L C 2.329 179.192 176.870 -0.012 0.000 1.076 34 L CA 3.315 58.143 54.840 -0.019 0.000 0.749 34 L CB -0.309 41.726 42.059 -0.040 0.000 0.893 34 L HN -0.029 8.195 8.230 -0.010 0.000 0.432 35 Y N -1.289 118.907 120.300 -0.173 0.000 2.314 35 Y HA -0.380 4.101 4.550 -0.114 0.000 0.293 35 Y C 1.633 177.511 175.900 -0.037 0.000 1.129 35 Y CA 2.796 60.813 58.100 -0.138 0.000 1.201 35 Y CB 0.350 38.676 38.460 -0.224 0.000 0.999 35 Y HN -0.379 7.890 8.280 -0.019 0.000 0.541 36 L N -1.313 119.906 121.223 -0.007 0.000 2.141 36 L HA -0.459 3.797 4.340 -0.140 0.000 0.209 36 L C 2.189 179.002 176.870 -0.096 0.000 1.094 36 L CA 2.714 57.519 54.840 -0.060 0.000 0.763 36 L CB -0.477 41.608 42.059 0.044 0.000 0.908 36 L HN 0.288 8.391 8.230 0.104 0.190 0.437 37 Q N -2.062 117.702 119.800 -0.061 0.000 2.112 37 Q HA -0.477 3.837 4.340 -0.045 0.000 0.206 37 Q C 2.290 178.249 176.000 -0.068 0.000 0.987 37 Q CA 3.516 59.291 55.803 -0.048 0.000 0.858 37 Q CB -0.622 28.102 28.738 -0.022 0.000 0.905 37 Q HN 0.092 8.219 8.270 -0.040 0.119 0.420 38 H N 0.643 119.600 119.070 -0.187 0.000 2.290 38 H HA -0.340 4.139 4.556 -0.127 0.000 0.298 38 H C 2.369 177.589 175.328 -0.180 0.000 1.087 38 H CA 4.247 60.182 56.048 -0.188 0.000 1.291 38 H CB -0.063 29.547 29.762 -0.253 0.000 1.369 38 H HN -0.620 7.636 8.280 -0.031 0.005 0.492 39 Q N -2.305 117.425 119.800 -0.115 0.000 2.135 39 Q HA -0.384 3.911 4.340 -0.075 0.000 0.204 39 Q C 2.689 178.636 176.000 -0.088 0.000 0.981 39 Q CA 2.577 58.316 55.803 -0.106 0.000 0.856 39 Q CB -0.582 28.084 28.738 -0.121 0.000 0.902 39 Q HN -0.465 7.684 8.270 -0.201 0.000 0.425 40 L N 0.522 121.693 121.223 -0.087 0.000 2.027 40 L HA -0.362 3.947 4.340 -0.053 0.000 0.206 40 L C 1.444 178.263 176.870 -0.084 0.000 1.074 40 L CA 3.483 58.282 54.840 -0.069 0.000 0.745 40 L CB -0.210 41.816 42.059 -0.055 0.000 0.898 40 L HN 0.114 8.186 8.230 -0.094 0.102 0.433 41 D N -1.516 118.811 120.400 -0.122 0.000 2.117 41 D HA -0.410 4.169 4.640 -0.103 0.000 0.197 41 D C 2.147 178.367 176.300 -0.134 0.000 0.987 41 D CA 3.965 57.881 54.000 -0.139 0.000 0.829 41 D CB 0.155 40.831 40.800 -0.206 0.000 0.961 41 D HN -0.159 8.129 8.370 -0.138 0.000 0.460 42 E N -0.377 119.731 120.200 -0.154 0.000 2.107 42 E HA -0.294 3.990 4.350 -0.110 0.000 0.191 42 E C 1.970 178.530 176.600 -0.067 0.000 0.982 42 E CA 2.645 58.979 56.400 -0.110 0.000 0.809 42 E CB 0.220 29.862 29.700 -0.096 0.000 0.756 42 E HN -0.426 7.821 8.360 -0.188 0.000 0.459 43 L N -0.490 120.697 121.223 -0.060 0.000 2.141 43 L HA -0.242 4.079 4.340 -0.032 0.000 0.209 43 L C 1.819 178.667 176.870 -0.037 0.000 1.094 43 L CA 2.596 57.412 54.840 -0.040 0.000 0.763 43 L CB -0.745 41.294 42.059 -0.034 0.000 0.908 43 L HN 0.347 8.424 8.230 -0.072 0.109 0.437 44 N N -1.489 117.184 118.700 -0.046 0.000 2.061 44 N HA -0.375 4.346 4.740 -0.032 0.000 0.193 44 N C 0.832 176.322 175.510 -0.034 0.000 1.030 44 N CA 3.794 56.820 53.050 -0.039 0.000 0.856 44 N CB 0.280 38.739 38.487 -0.046 0.000 1.023 44 N HN 0.014 8.150 8.380 -0.058 0.209 0.424 45 E N -3.446 116.731 120.200 -0.038 0.000 2.099 45 E HA -0.084 4.250 4.350 -0.027 0.000 0.191 45 E C 0.519 177.103 176.600 -0.026 0.000 0.962 45 E CA 1.312 57.693 56.400 -0.031 0.000 0.826 45 E CB 0.454 30.133 29.700 -0.035 0.000 0.788 45 E HN -0.534 7.797 8.360 -0.047 0.000 0.461 46 N N -2.206 116.477 118.700 -0.028 0.000 2.137 46 N HA -0.210 4.519 4.740 -0.018 0.000 0.190 46 N C 0.389 175.889 175.510 -0.016 0.000 1.017 46 N CA 1.495 54.532 53.050 -0.021 0.000 0.859 46 N CB 0.564 39.038 38.487 -0.021 0.000 1.002 46 N HN -0.199 8.160 8.380 -0.035 0.000 0.428 47 K N -5.113 115.276 120.400 -0.018 0.000 3.035 47 K HA -0.419 3.951 4.320 -0.015 -0.059 0.262 47 K C -1.778 174.816 176.600 -0.010 0.000 1.024 47 K CA 0.734 57.013 56.287 -0.014 0.000 0.748 47 K CB -2.997 29.495 32.500 -0.013 0.000 1.247 47 K HN 0.059 8.164 8.250 -0.022 0.132 0.482 48 S N -1.860 113.834 115.700 -0.010 0.000 2.510 48 S HA -0.094 4.373 4.470 -0.005 0.000 0.279 48 S C 1.579 176.177 174.600 -0.004 0.000 1.284 48 S CA 0.904 59.100 58.200 -0.006 0.000 1.059 48 S CB 1.006 64.203 63.200 -0.005 0.000 0.901 48 S HN -0.277 8.008 8.310 -0.013 0.018 0.491 49 K N 7.626 128.025 120.400 -0.003 0.000 2.057 49 K HA -0.278 4.041 4.320 -0.003 0.000 0.207 49 K C 1.557 178.157 176.600 0.000 0.000 1.049 49 K CA 3.396 59.682 56.287 -0.002 0.000 0.931 49 K CB -0.729 31.770 32.500 -0.001 0.000 0.714 49 K HN 0.647 8.895 8.250 -0.003 0.000 0.440 50 E N 0.120 120.321 120.200 0.002 0.000 2.028 50 E HA -0.261 4.092 4.350 0.005 0.000 0.191 50 E C 2.559 179.163 176.600 0.006 0.000 0.988 50 E CA 2.848 59.251 56.400 0.005 0.000 0.799 50 E CB -0.575 29.128 29.700 0.006 0.000 0.755 50 E HN 0.306 8.666 8.360 0.001 0.000 0.447 51 L N -0.610 120.616 121.223 0.005 0.000 2.079 51 L HA -0.272 4.075 4.340 0.012 0.000 0.210 51 L C 1.706 178.579 176.870 0.004 0.000 1.081 51 L CA 2.629 57.473 54.840 0.006 0.000 0.752 51 L CB -0.563 41.496 42.059 0.001 0.000 0.896 51 L HN -0.301 7.931 8.230 0.003 0.000 0.433 52 Q N -0.890 118.911 119.800 0.000 0.000 1.990 52 Q HA -0.413 3.925 4.340 -0.003 0.000 0.200 52 Q C 2.065 178.066 176.000 0.003 0.000 0.980 52 Q CA 3.699 59.501 55.803 -0.001 0.000 0.832 52 Q CB -0.261 28.475 28.738 -0.004 0.000 0.897 52 Q HN 0.071 8.326 8.270 -0.001 0.014 0.427 53 E N -0.408 119.794 120.200 0.003 0.000 2.171 53 E HA -0.413 3.939 4.350 0.003 0.000 0.197 53 E C 2.826 179.431 176.600 0.008 0.000 0.997 53 E CA 3.151 59.554 56.400 0.005 0.000 0.810 53 E CB -0.244 29.459 29.700 0.004 0.000 0.738 53 E HN -0.267 8.094 8.360 0.002 0.000 0.467 54 K N -1.212 119.195 120.400 0.011 0.000 2.007 54 K HA -0.211 4.119 4.320 0.016 0.000 0.206 54 K C 2.422 179.035 176.600 0.022 0.000 1.047 54 K CA 2.611 58.909 56.287 0.018 0.000 0.937 54 K CB -0.132 32.382 32.500 0.022 0.000 0.718 54 K HN -0.242 7.994 8.250 0.010 0.020 0.438 55 I N 0.196 120.778 120.570 0.021 0.000 2.264 55 I HA -0.430 3.762 4.170 0.037 0.000 0.248 55 I C 2.538 178.666 176.117 0.018 0.000 1.111 55 I CA 4.246 65.560 61.300 0.023 0.000 1.382 55 I CB -0.114 37.893 38.000 0.012 0.000 1.060 55 I HN -0.181 8.039 8.210 0.016 0.000 0.418 56 I N 0.271 120.848 120.570 0.011 0.000 2.226 56 I HA -0.430 3.899 4.170 0.007 -0.155 0.245 56 I C 2.582 178.705 176.117 0.010 0.000 1.100 56 I CA 4.072 65.376 61.300 0.008 0.000 1.374 56 I CB -0.287 37.715 38.000 0.004 0.000 1.057 56 I HN 0.260 8.463 8.210 0.009 0.012 0.413 57 R N -1.069 119.437 120.500 0.011 0.000 2.070 57 R HA -0.349 3.995 4.340 0.007 0.000 0.233 57 R C 2.162 178.470 176.300 0.013 0.000 1.137 57 R CA 3.305 59.411 56.100 0.010 0.000 0.945 57 R CB -0.790 29.516 30.300 0.010 0.000 0.845 57 R HN -0.568 7.631 8.270 0.012 0.079 0.430 58 E N 0.005 120.217 120.200 0.021 0.000 2.051 58 E HA -0.299 4.063 4.350 0.020 0.000 0.192 58 E C 2.608 179.223 176.600 0.025 0.000 0.991 58 E CA 3.174 59.589 56.400 0.026 0.000 0.799 58 E CB 0.013 29.739 29.700 0.044 0.000 0.748 58 E HN -0.386 7.988 8.360 0.023 0.000 0.449 59 L N -1.380 119.859 121.223 0.026 0.000 2.131 59 L HA -0.295 4.062 4.340 0.027 0.000 0.210 59 L C 1.773 178.651 176.870 0.012 0.000 1.092 59 L CA 2.834 57.687 54.840 0.022 0.000 0.759 59 L CB -0.213 41.857 42.059 0.018 0.000 0.903 59 L HN 0.276 8.410 8.230 0.027 0.112 0.435 60 D N -0.109 120.297 120.400 0.009 0.000 2.084 60 D HA -0.211 4.431 4.640 0.003 0.000 0.196 60 D C 2.280 178.581 176.300 0.002 0.000 0.985 60 D CA 2.973 56.975 54.000 0.004 0.000 0.826 60 D CB -0.016 40.786 40.800 0.003 0.000 0.978 60 D HN -0.081 8.079 8.370 0.011 0.216 0.456 61 V N 0.229 120.145 119.914 0.002 0.000 2.407 61 V HA -0.418 3.700 4.120 -0.003 0.000 0.248 61 V C 1.279 177.370 176.094 -0.004 0.000 1.055 61 V CA 3.234 65.533 62.300 -0.002 0.000 1.049 61 V CB -0.320 31.502 31.823 -0.002 0.000 0.662 61 V HN -0.253 7.940 8.190 0.005 0.000 0.455 62 V N 0.044 119.958 119.914 0.001 0.000 2.244 62 V HA -0.521 3.594 4.120 -0.008 0.000 0.244 62 V C 1.541 177.633 176.094 -0.004 0.000 1.042 62 V CA 4.820 67.120 62.300 -0.001 0.000 1.006 62 V CB -0.092 31.738 31.823 0.011 0.000 0.641 62 V HN -0.128 8.053 8.190 0.006 0.013 0.446 63 C N -2.018 117.282 119.300 0.000 0.000 2.419 63 C HA -0.380 4.078 4.460 -0.003 0.000 0.281 63 C C 1.940 176.926 174.990 -0.006 0.000 1.336 63 C CA 3.274 62.290 59.018 -0.002 0.000 1.770 63 C CB -0.352 27.388 27.740 0.000 0.000 1.929 63 C HN 0.072 8.195 8.230 0.004 0.109 0.509 64 A N 2.265 125.081 122.820 -0.006 0.000 1.840 64 A HA -0.236 4.080 4.320 -0.007 0.000 0.214 64 A C 1.339 178.916 177.584 -0.011 0.000 1.198 64 A CA 2.954 54.987 52.037 -0.008 0.000 0.608 64 A CB -0.448 18.548 19.000 -0.006 0.000 0.839 64 A HN 0.014 8.038 8.150 -0.004 0.123 0.443 65 M N -2.356 117.235 119.600 -0.014 0.000 2.213 65 M HA -0.365 4.105 4.480 -0.017 0.000 0.263 65 M C 2.282 178.568 176.300 -0.023 0.000 1.062 65 M CA 3.461 58.750 55.300 -0.019 0.000 1.105 65 M CB -0.010 32.575 32.600 -0.025 0.000 1.385 65 M HN -0.317 7.965 8.290 -0.013 0.000 0.417 66 I N 0.628 121.184 120.570 -0.023 0.000 2.233 66 I HA -0.438 3.712 4.170 -0.034 0.000 0.243 66 I C 1.784 177.888 176.117 -0.022 0.000 1.093 66 I CA 2.898 64.183 61.300 -0.026 0.000 1.380 66 I CB -0.745 37.243 38.000 -0.021 0.000 1.067 66 I HN 0.183 8.363 8.210 -0.019 0.019 0.413 67 E N -0.186 120.004 120.200 -0.016 0.000 2.058 67 E HA -0.404 3.937 4.350 -0.015 0.000 0.194 67 E C 2.839 179.430 176.600 -0.015 0.000 0.997 67 E CA 3.563 59.954 56.400 -0.014 0.000 0.801 67 E CB -0.290 29.403 29.700 -0.010 0.000 0.746 67 E HN -0.159 8.084 8.360 -0.014 0.109 0.450 68 G N -1.980 106.812 108.800 -0.014 0.000 2.414 68 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.215 68 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.215 68 G C 0.751 175.643 174.900 -0.014 0.000 1.188 68 G CA 1.703 46.796 45.100 -0.012 0.000 0.783 68 G HN 0.033 8.316 8.290 -0.013 0.000 0.537 69 A N 1.728 124.537 122.820 -0.018 0.000 1.858 69 A HA -0.341 3.971 4.320 -0.013 0.000 0.216 69 A C 1.816 179.382 177.584 -0.029 0.000 1.190 69 A CA 3.032 55.057 52.037 -0.021 0.000 0.617 69 A CB -0.929 18.054 19.000 -0.027 0.000 0.827 69 A HN -0.135 8.004 8.150 -0.019 0.000 0.443 70 Q N -0.557 119.223 119.800 -0.033 0.000 2.061 70 Q HA -0.397 3.913 4.340 -0.051 0.000 0.204 70 Q C 2.409 178.387 176.000 -0.037 0.000 0.984 70 Q CA 3.194 58.973 55.803 -0.041 0.000 0.846 70 Q CB -0.111 28.605 28.738 -0.037 0.000 0.902 70 Q HN 0.278 8.420 8.270 -0.031 0.109 0.421 71 G N -1.825 106.959 108.800 -0.026 0.000 2.459 71 G HA2 -0.402 3.545 3.960 -0.022 0.000 0.217 71 G HA3 -0.402 3.549 3.960 -0.015 0.000 0.217 71 G C 0.779 175.667 174.900 -0.019 0.000 1.183 71 G CA 1.825 46.913 45.100 -0.021 0.000 0.776 71 G HN -0.068 8.209 8.290 -0.023 0.000 0.552 72 A N 2.249 125.060 122.820 -0.016 0.000 1.845 72 A HA -0.227 4.090 4.320 -0.005 0.000 0.215 72 A C 1.946 179.519 177.584 -0.017 0.000 1.195 72 A CA 2.754 54.785 52.037 -0.010 0.000 0.616 72 A CB -0.679 18.320 19.000 -0.002 0.000 0.832 72 A HN -0.173 7.968 8.150 -0.015 0.000 0.443 73 L N -1.457 119.749 121.223 -0.029 0.000 1.990 73 L HA -0.479 3.839 4.340 -0.037 0.000 0.213 73 L C 2.202 179.031 176.870 -0.068 0.000 1.072 73 L CA 3.927 58.737 54.840 -0.050 0.000 0.755 73 L CB -0.247 41.769 42.059 -0.071 0.000 0.889 73 L HN 0.262 8.476 8.230 -0.028 0.000 0.432 74 E N -1.788 118.368 120.200 -0.073 0.000 2.070 74 E HA -0.419 3.850 4.350 -0.136 0.000 0.197 74 E C 3.031 179.603 176.600 -0.046 0.000 1.004 74 E CA 3.218 59.567 56.400 -0.084 0.000 0.805 74 E CB -0.672 28.988 29.700 -0.066 0.000 0.744 74 E HN 0.163 8.376 8.360 -0.063 0.109 0.451 75 R N -2.178 118.307 120.500 -0.024 0.000 2.148 75 R HA -0.228 4.113 4.340 0.002 0.000 0.227 75 R C 1.928 178.232 176.300 0.007 0.000 1.103 75 R CA 2.110 58.208 56.100 -0.003 0.000 0.983 75 R CB -0.326 29.973 30.300 -0.001 0.000 0.874 75 R HN -0.153 8.102 8.270 -0.026 0.000 0.451 76 E N -1.875 118.325 120.200 -0.001 0.000 2.028 76 E HA -0.112 4.251 4.350 0.022 0.000 0.190 76 E C 3.007 179.626 176.600 0.032 0.000 0.984 76 E CA 2.468 58.877 56.400 0.014 0.000 0.800 76 E CB 0.507 30.212 29.700 0.009 0.000 0.758 76 E HN -0.385 7.814 8.360 -0.015 0.153 0.448 77 L N -3.734 117.495 121.223 0.010 0.000 2.141 77 L HA -0.131 4.285 4.340 0.127 0.000 0.209 77 L C 2.144 179.121 176.870 0.177 0.000 1.094 77 L CA 2.837 57.721 54.840 0.072 0.000 0.763 77 L CB -0.799 41.173 42.059 -0.146 0.000 0.908 77 L HN 0.127 8.336 8.230 -0.035 0.000 0.437 78 K N -2.598 117.858 120.400 0.095 0.000 2.442 78 K HA -0.234 4.196 4.320 0.183 0.000 0.198 78 K C 2.242 178.896 176.600 0.090 0.000 1.042 78 K CA 1.209 57.564 56.287 0.112 0.000 0.958 78 K CB -0.737 31.797 32.500 0.057 0.000 0.766 78 K HN 0.019 8.267 8.250 0.030 0.020 0.474 79 R N -0.786 119.759 120.500 0.075 0.000 2.097 79 R HA -0.216 4.149 4.340 0.043 0.000 0.236 79 R C 0.304 176.637 176.300 0.054 0.000 1.135 79 R CA 2.156 58.289 56.100 0.055 0.000 0.934 79 R CB 0.449 30.779 30.300 0.049 0.000 0.846 79 R HN -0.424 7.695 8.270 0.074 0.195 0.431 80 T N -3.564 111.029 114.554 0.065 0.000 3.193 80 T HA 0.124 4.494 4.350 0.032 0.000 0.332 80 T C -2.040 172.678 174.700 0.029 0.000 1.208 80 T CA -0.470 61.654 62.100 0.040 0.000 1.080 80 T CB 1.637 70.521 68.868 0.026 0.000 1.180 80 T HN -0.526 7.765 8.240 0.086 0.000 0.469 81 D N 1.992 122.381 120.400 -0.019 0.000 2.721 81 D HA 0.145 4.732 4.640 -0.089 0.000 0.221 81 D C -2.177 174.041 176.300 -0.137 0.000 1.208 81 D CA 0.648 54.581 54.000 -0.111 0.000 0.755 81 D CB 1.843 42.492 40.800 -0.250 0.000 1.732 81 D HN -0.116 8.246 8.370 -0.013 0.000 0.490 82 L N -1.785 119.358 121.223 -0.134 0.000 2.661 82 L HA 0.521 4.792 4.340 -0.115 0.000 0.263 82 L C -1.888 174.927 176.870 -0.092 0.000 0.956 82 L CA 0.365 55.144 54.840 -0.102 0.000 0.918 82 L CB 1.410 43.436 42.059 -0.055 0.000 1.280 82 L HN -0.033 8.120 8.230 -0.127 0.000 0.416 83 N N 1.036 119.678 118.700 -0.097 0.000 4.104 83 N HA 0.062 4.776 4.740 -0.044 0.000 0.214 83 N C -0.170 175.314 175.510 -0.043 0.000 1.270 83 N CA 0.186 53.198 53.050 -0.064 0.000 0.894 83 N CB 3.091 41.538 38.487 -0.066 0.000 1.495 83 N HN -0.392 7.920 8.380 -0.114 0.000 0.506 84 I N 1.627 122.188 120.570 -0.016 0.000 2.113 84 I HA -0.378 3.798 4.170 0.010 0.000 0.238 84 I C 1.597 177.746 176.117 0.054 0.000 1.070 84 I CA 3.472 64.778 61.300 0.009 0.000 1.332 84 I CB -0.045 37.954 38.000 -0.002 0.000 1.044 84 I HN 0.280 8.479 8.210 -0.018 0.000 0.402 85 L N 0.096 121.351 121.223 0.053 0.000 2.017 85 L HA -0.284 4.175 4.340 0.200 0.000 0.208 85 L C 1.510 178.440 176.870 0.100 0.000 1.073 85 L CA 3.585 58.495 54.840 0.116 0.000 0.745 85 L CB -2.104 40.002 42.059 0.078 0.000 0.894 85 L HN 0.014 8.259 8.230 0.024 0.000 0.432 86 E N -2.148 118.043 120.200 -0.016 0.000 2.085 86 E HA -0.369 3.939 4.350 -0.070 0.000 0.194 86 E C 2.994 179.480 176.600 -0.190 0.000 0.994 86 E CA 3.778 60.079 56.400 -0.165 0.000 0.801 86 E CB -0.795 28.703 29.700 -0.336 0.000 0.743 86 E HN 0.377 8.719 8.360 -0.030 0.000 0.453 87 R N -1.306 119.140 120.500 -0.089 0.000 2.073 87 R HA -0.286 4.019 4.340 -0.057 0.000 0.234 87 R C 2.259 178.648 176.300 0.148 0.000 1.134 87 R CA 3.518 59.619 56.100 0.002 0.000 0.952 87 R CB -0.019 30.294 30.300 0.021 0.000 0.850 87 R HN 0.213 8.332 8.270 -0.066 0.111 0.433 88 F N 0.978 120.941 119.950 0.022 0.000 2.046 88 F HA -0.354 4.196 4.527 0.038 0.000 0.297 88 F C 1.289 177.138 175.800 0.081 0.000 1.123 88 F CA 2.823 60.849 58.000 0.042 0.000 1.199 88 F CB -0.272 38.742 39.000 0.023 0.000 0.972 88 F HN 0.088 8.546 8.300 0.264 0.000 0.474 89 N N -0.920 117.686 118.700 -0.157 0.000 2.104 89 N HA -0.390 4.020 4.740 -0.551 0.000 0.190 89 N C 2.431 177.931 175.510 -0.017 0.000 1.024 89 N CA 3.298 56.219 53.050 -0.216 0.000 0.853 89 N CB -0.669 37.823 38.487 0.008 0.000 1.008 89 N HN 0.007 8.439 8.380 0.086 0.000 0.424 90 Y N -0.226 120.011 120.300 -0.105 0.000 2.145 90 Y HA -0.367 4.144 4.550 -0.065 0.000 0.286 90 Y C 2.006 177.867 175.900 -0.064 0.000 1.145 90 Y CA 2.521 60.583 58.100 -0.063 0.000 1.148 90 Y CB -0.539 37.907 38.460 -0.022 0.000 0.981 90 Y HN 0.309 8.708 8.280 0.373 0.105 0.507 91 E N -0.586 119.684 120.200 0.116 0.000 2.038 91 E HA -0.490 3.904 4.350 0.074 0.000 0.195 91 E C 2.256 178.850 176.600 -0.010 0.000 1.000 91 E CA 3.566 60.004 56.400 0.062 0.000 0.803 91 E CB -0.231 29.530 29.700 0.102 0.000 0.750 91 E HN 0.232 8.571 8.360 0.147 0.110 0.448 92 E N -0.765 119.375 120.200 -0.100 0.000 2.110 92 E HA -0.328 3.985 4.350 -0.063 0.000 0.193 92 E C 2.128 178.665 176.600 -0.104 0.000 0.988 92 E CA 2.746 59.068 56.400 -0.131 0.000 0.804 92 E CB -0.026 29.496 29.700 -0.297 0.000 0.745 92 E HN -0.340 7.917 8.360 -0.171 0.000 0.458 93 A N -0.106 122.641 122.820 -0.120 0.000 1.865 93 A HA -0.460 3.795 4.320 -0.107 0.000 0.217 93 A C 2.002 179.534 177.584 -0.087 0.000 1.191 93 A CA 3.839 55.807 52.037 -0.116 0.000 0.623 93 A CB -0.629 18.269 19.000 -0.171 0.000 0.826 93 A HN 0.162 8.147 8.150 -0.133 0.084 0.444 94 Q N -2.989 116.767 119.800 -0.074 0.000 2.167 94 Q HA -0.281 4.023 4.340 -0.060 0.000 0.202 94 Q C 2.425 178.408 176.000 -0.029 0.000 0.970 94 Q CA 2.465 58.239 55.803 -0.049 0.000 0.855 94 Q CB -0.513 28.209 28.738 -0.027 0.000 0.911 94 Q HN 0.072 8.300 8.270 -0.071 0.000 0.438 95 T N 4.309 118.849 114.554 -0.023 0.000 2.674 95 T HA -0.326 4.022 4.350 -0.003 0.000 0.265 95 T C 1.966 176.658 174.700 -0.013 0.000 1.039 95 T CA 4.322 66.416 62.100 -0.010 0.000 1.150 95 T CB -0.508 68.359 68.868 -0.002 0.000 0.864 95 T HN -0.138 7.984 8.240 -0.028 0.100 0.427 96 L N -0.195 121.014 121.223 -0.023 0.000 2.017 96 L HA -0.428 3.908 4.340 -0.008 0.000 0.208 96 L C 1.761 178.621 176.870 -0.016 0.000 1.073 96 L CA 3.299 58.129 54.840 -0.017 0.000 0.745 96 L CB -0.513 41.533 42.059 -0.023 0.000 0.894 96 L HN 0.276 8.486 8.230 -0.034 0.000 0.432 97 S N -0.750 114.934 115.700 -0.027 0.000 2.356 97 S HA -0.386 4.071 4.470 -0.022 0.000 0.223 97 S C 1.866 176.455 174.600 -0.018 0.000 1.032 97 S CA 3.737 61.922 58.200 -0.026 0.000 1.005 97 S CB -0.335 62.840 63.200 -0.041 0.000 0.867 97 S HN 0.065 8.354 8.310 -0.037 0.000 0.449 98 K N 1.851 122.241 120.400 -0.017 0.000 2.032 98 K HA -0.341 3.972 4.320 -0.011 0.000 0.209 98 K C 2.388 178.985 176.600 -0.006 0.000 1.048 98 K CA 3.457 59.737 56.287 -0.010 0.000 0.927 98 K CB -0.109 32.387 32.500 -0.007 0.000 0.712 98 K HN -0.293 7.833 8.250 -0.020 0.112 0.441 99 I N -0.944 119.624 120.570 -0.004 0.000 2.099 99 I HA -0.495 3.675 4.170 0.000 0.000 0.239 99 I C 1.720 177.837 176.117 0.000 0.000 1.066 99 I CA 4.017 65.317 61.300 -0.000 0.000 1.324 99 I CB -0.081 37.920 38.000 0.002 0.000 1.037 99 I HN -0.308 7.899 8.210 -0.005 0.000 0.401 100 L N -1.996 119.227 121.223 0.000 0.000 2.127 100 L HA -0.281 4.063 4.340 0.006 0.000 0.211 100 L C 1.506 178.377 176.870 0.000 0.000 1.089 100 L CA 3.603 58.444 54.840 0.003 0.000 0.757 100 L CB -0.862 41.200 42.059 0.005 0.000 0.899 100 L HN -0.273 7.956 8.230 -0.001 0.000 0.434 101 L N -0.186 121.035 121.223 -0.003 0.000 2.005 101 L HA -0.330 4.007 4.340 -0.004 0.000 0.207 101 L C 1.893 178.762 176.870 -0.003 0.000 1.072 101 L CA 3.056 57.893 54.840 -0.005 0.000 0.744 101 L CB -1.485 40.569 42.059 -0.008 0.000 0.895 101 L HN 0.017 8.117 8.230 -0.005 0.126 0.433 102 K N -0.411 119.988 120.400 -0.002 0.000 2.026 102 K HA -0.454 3.865 4.320 -0.002 0.000 0.208 102 K C 1.978 178.577 176.600 -0.002 0.000 1.048 102 K CA 3.810 60.096 56.287 -0.002 0.000 0.929 102 K CB -0.410 32.089 32.500 -0.001 0.000 0.713 102 K HN -0.132 8.116 8.250 -0.003 0.000 0.439 103 D N -0.181 120.218 120.400 -0.001 0.000 2.104 103 D HA -0.274 4.364 4.640 -0.003 0.000 0.194 103 D C 2.291 178.590 176.300 -0.001 0.000 0.994 103 D CA 3.544 57.543 54.000 -0.001 0.000 0.830 103 D CB 0.107 40.907 40.800 0.001 0.000 0.959 103 D HN -0.393 7.976 8.370 -0.000 0.000 0.452 104 L N 0.148 121.372 121.223 0.001 0.000 2.012 104 L HA -0.269 4.074 4.340 0.004 0.000 0.210 104 L C 2.091 178.961 176.870 -0.000 0.000 1.073 104 L CA 2.821 57.662 54.840 0.002 0.000 0.748 104 L CB -0.133 41.928 42.059 0.004 0.000 0.891 104 L HN -0.174 8.057 8.230 0.002 0.000 0.431 105 K N -1.523 118.876 120.400 -0.001 0.000 2.032 105 K HA -0.491 3.828 4.320 -0.002 0.000 0.209 105 K C 2.240 178.838 176.600 -0.004 0.000 1.048 105 K CA 4.176 60.462 56.287 -0.003 0.000 0.927 105 K CB -0.450 32.048 32.500 -0.003 0.000 0.712 105 K HN -0.158 8.091 8.250 -0.002 0.000 0.441 106 E N -0.811 119.386 120.200 -0.004 0.000 2.058 106 E HA -0.346 4.000 4.350 -0.006 0.000 0.194 106 E C 2.052 178.647 176.600 -0.008 0.000 0.997 106 E CA 3.378 59.774 56.400 -0.006 0.000 0.801 106 E CB -0.162 29.534 29.700 -0.007 0.000 0.746 106 E HN -0.286 8.072 8.360 -0.004 0.000 0.450 107 T N 0.937 115.486 114.554 -0.008 0.000 2.652 107 T HA -0.459 3.883 4.350 -0.014 0.000 0.267 107 T C 2.240 176.935 174.700 -0.008 0.000 1.039 107 T CA 4.417 66.511 62.100 -0.010 0.000 1.153 107 T CB -0.421 68.443 68.868 -0.007 0.000 0.863 107 T HN -0.083 8.153 8.240 -0.006 0.000 0.428 108 E N 1.171 121.368 120.200 -0.004 0.000 2.070 108 E HA -0.386 3.962 4.350 -0.002 0.000 0.197 108 E C 2.319 178.916 176.600 -0.005 0.000 1.004 108 E CA 2.965 59.364 56.400 -0.003 0.000 0.805 108 E CB -0.466 29.234 29.700 -0.001 0.000 0.744 108 E HN -0.359 7.999 8.360 -0.003 0.000 0.451 109 Q N -0.764 119.033 119.800 -0.006 0.000 2.045 109 Q HA -0.351 3.986 4.340 -0.005 0.000 0.206 109 Q C 2.570 178.565 176.000 -0.008 0.000 0.991 109 Q CA 3.442 59.241 55.803 -0.006 0.000 0.851 109 Q CB -0.257 28.478 28.738 -0.006 0.000 0.911 109 Q HN -0.137 8.130 8.270 -0.005 0.000 0.418 110 K N -0.278 120.116 120.400 -0.011 0.000 2.044 110 K HA -0.302 4.187 4.320 -0.013 -0.177 0.210 110 K C 2.591 179.183 176.600 -0.013 0.000 1.049 110 K CA 3.013 59.291 56.287 -0.014 0.000 0.927 110 K CB -0.490 32.000 32.500 -0.018 0.000 0.713 110 K HN -0.292 7.951 8.250 -0.010 0.000 0.443 111 V N -0.761 119.145 119.914 -0.013 0.000 2.332 111 V HA -0.351 3.761 4.120 -0.014 0.000 0.248 111 V C 2.211 178.299 176.094 -0.009 0.000 1.055 111 V CA 3.651 65.945 62.300 -0.011 0.000 1.038 111 V CB -0.593 31.225 31.823 -0.008 0.000 0.651 111 V HN -0.030 8.153 8.190 -0.012 0.000 0.450 112 K N -2.747 117.649 120.400 -0.007 0.000 2.211 112 K HA -0.268 4.049 4.320 -0.005 0.000 0.203 112 K C 1.461 178.057 176.600 -0.007 0.000 1.050 112 K CA 2.730 59.013 56.287 -0.006 0.000 0.945 112 K CB -0.185 32.312 32.500 -0.005 0.000 0.732 112 K HN -0.264 7.906 8.250 -0.007 0.076 0.451 113 D N -1.416 118.979 120.400 -0.008 0.000 2.097 113 D HA -0.135 4.501 4.640 -0.007 0.000 0.197 113 D C 1.290 177.585 176.300 -0.009 0.000 0.984 113 D CA 1.678 55.673 54.000 -0.008 0.000 0.826 113 D CB 0.442 41.237 40.800 -0.010 0.000 0.973 113 D HN -0.427 7.798 8.370 -0.009 0.140 0.460 114 I N 0.554 121.117 120.570 -0.011 0.000 2.741 114 I HA -0.243 3.920 4.170 -0.012 0.000 0.288 114 I C -0.873 175.238 176.117 -0.009 0.000 1.192 114 I CA 1.102 62.395 61.300 -0.011 0.000 1.426 114 I CB 0.217 38.209 38.000 -0.014 0.000 1.367 114 I HN -0.464 7.739 8.210 -0.012 0.000 0.563 115 Q N 7.779 127.574 119.800 -0.008 0.000 2.267 115 Q HA 0.060 4.396 4.340 -0.006 0.000 0.255 115 Q C -1.080 174.916 176.000 -0.007 0.000 0.923 115 Q CA 0.034 55.833 55.803 -0.007 0.000 0.925 115 Q CB 0.928 29.662 28.738 -0.006 0.000 1.195 115 Q HN 0.002 8.266 8.270 -0.009 0.000 0.417 116 T N -2.777 111.773 114.554 -0.005 0.000 2.787 116 T HA 0.209 4.556 4.350 -0.005 0.000 0.297 116 T C -0.690 174.007 174.700 -0.004 0.000 1.221 116 T CA -1.841 60.256 62.100 -0.005 0.000 1.006 116 T CB 2.236 71.102 68.868 -0.005 0.000 1.328 116 T HN -0.140 8.097 8.240 -0.005 0.000 0.509 117 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 117 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 117 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 117 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 117 Q HN 0.000 8.268 8.270 -0.003 0.000 0.481