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 2kym_1_A DATA FIRST_RESID -2 DATA SEQUENCE MAXPLFAVTL YEFKAERDDE LDVSPGENLS ICAHYDYEWF IAKPIRLGGP DATA SEQUENCE GLVPVSYVRI IDLMDPAKYA SVDTYDREQV MKIIDEFKIP TVEQWKDQTR DATA SEQUENCE RYKESSIQIG NGHGQSQGLE 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 -2 M HA 0.000 4.496 4.480 0.027 0.000 0.227 -2 M C 0.000 176.324 176.300 0.041 0.000 1.140 -2 M CA 0.000 55.325 55.300 0.042 0.000 0.988 -2 M CB 0.000 32.646 32.600 0.077 0.000 1.302 2 L N -1.452 119.803 121.223 0.054 0.000 2.453 2 L HA 0.214 4.687 4.340 0.221 0.000 0.261 2 L C -1.745 175.073 176.870 -0.085 0.000 1.179 2 L CA 0.130 55.007 54.840 0.061 0.000 0.813 2 L CB 0.692 42.685 42.059 -0.110 0.000 1.110 2 L HN -0.262 7.935 8.230 -0.008 0.029 0.466 3 F N -0.499 119.362 119.950 -0.149 0.000 2.576 3 F HA 0.308 4.748 4.527 -0.146 0.000 0.313 3 F C -1.435 174.251 175.800 -0.190 0.000 1.078 3 F CA -1.091 56.823 58.000 -0.143 0.000 0.921 3 F CB 4.481 43.432 39.000 -0.082 0.000 1.232 3 F HN -0.606 7.811 8.300 0.195 0.000 0.459 4 A N 0.373 123.159 122.820 -0.057 0.000 2.380 4 A HA 0.838 5.224 4.320 -0.121 -0.138 0.315 4 A C -2.746 174.819 177.584 -0.032 0.000 1.101 4 A CA -2.511 49.454 52.037 -0.119 0.000 0.771 4 A CB 3.938 22.775 19.000 -0.273 0.000 1.287 4 A HN 0.863 8.969 8.150 -0.074 0.000 0.436 5 V N 1.110 121.006 119.914 -0.029 0.000 2.540 5 V HA 0.740 5.008 4.120 0.015 -0.139 0.302 5 V C -0.952 175.146 176.094 0.006 0.000 1.035 5 V CA -3.560 58.740 62.300 0.000 0.000 0.873 5 V CB 3.503 35.327 31.823 0.001 0.000 0.992 5 V HN 0.371 8.425 8.190 -0.050 0.106 0.428 6 T N 7.334 121.904 114.554 0.028 0.000 2.901 6 T HA 0.015 4.565 4.350 0.087 -0.147 0.301 6 T C 0.421 175.133 174.700 0.021 0.000 1.012 6 T CA 0.918 63.056 62.100 0.063 0.000 1.135 6 T CB 0.600 69.528 68.868 0.099 0.000 0.936 6 T HN -0.054 8.204 8.240 0.030 0.000 0.539 7 L N 1.958 123.193 121.223 0.020 0.000 2.701 7 L HA 0.215 4.432 4.340 -0.206 0.000 0.238 7 L C -0.743 175.822 176.870 -0.509 0.000 1.106 7 L CA 0.275 54.981 54.840 -0.223 0.000 0.898 7 L CB 1.107 43.018 42.059 -0.247 0.000 1.188 7 L HN 0.290 8.601 8.230 0.135 0.000 0.508 8 Y N -3.261 117.049 120.300 0.017 0.000 2.553 8 Y HA 0.116 4.673 4.550 0.011 0.000 0.347 8 Y C -1.543 174.471 175.900 0.191 0.000 1.019 8 Y CA -2.135 55.988 58.100 0.039 0.000 1.032 8 Y CB 3.765 42.136 38.460 -0.149 0.000 1.284 8 Y HN -0.855 7.570 8.280 0.242 0.000 0.466 9 E N 1.904 122.303 120.200 0.331 0.000 2.003 9 E HA -0.003 4.677 4.350 0.245 -0.183 0.279 9 E C -1.195 175.624 176.600 0.366 0.000 1.132 9 E CA -0.541 56.025 56.400 0.275 0.000 0.888 9 E CB 0.151 29.947 29.700 0.160 0.000 1.056 9 E HN 0.208 8.743 8.360 0.292 0.000 0.399 10 F N 9.702 129.781 119.950 0.216 0.000 2.308 10 F HA 0.214 4.807 4.527 0.110 0.000 0.370 10 F C -1.661 174.170 175.800 0.053 0.000 1.100 10 F CA -1.675 56.393 58.000 0.112 0.000 1.108 10 F CB 1.633 40.643 39.000 0.017 0.000 1.293 10 F HN 0.023 8.587 8.300 0.440 0.000 0.478 11 K N 7.859 128.045 120.400 -0.357 0.000 2.298 11 K HA 0.013 4.283 4.320 -0.084 0.000 0.280 11 K C -0.617 175.720 176.600 -0.439 0.000 1.032 11 K CA -0.890 55.239 56.287 -0.264 0.000 0.958 11 K CB 0.122 32.516 32.500 -0.177 0.000 0.978 11 K HN 0.283 8.316 8.250 -0.361 0.000 0.472 12 A N 5.055 127.789 122.820 -0.143 0.000 2.429 12 A HA -0.183 4.149 4.320 0.019 0.000 0.242 12 A C -0.442 177.079 177.584 -0.105 0.000 1.088 12 A CA 0.982 52.987 52.037 -0.054 0.000 0.784 12 A CB 0.273 19.299 19.000 0.045 0.000 1.038 12 A HN 0.133 8.256 8.150 -0.045 0.000 0.501 13 E N -1.002 119.170 120.200 -0.046 0.000 2.399 13 E HA 0.078 4.387 4.350 -0.068 0.000 0.206 13 E C -0.334 176.255 176.600 -0.019 0.000 0.812 13 E CA 0.018 56.389 56.400 -0.048 0.000 1.138 13 E CB 1.129 30.802 29.700 -0.044 0.000 1.140 13 E HN 0.444 8.814 8.360 0.017 0.000 0.536 14 R N -1.200 119.299 120.500 -0.000 0.000 2.987 14 R HA 0.329 4.663 4.340 -0.009 0.000 0.248 14 R C -0.239 176.064 176.300 0.006 0.000 1.264 14 R CA -1.681 54.416 56.100 -0.004 0.000 1.026 14 R CB 2.146 32.437 30.300 -0.016 0.000 1.286 14 R HN -0.695 7.707 8.270 0.018 -0.121 0.483 15 D N -0.358 120.042 120.400 -0.000 0.000 2.310 15 D HA -0.207 4.440 4.640 0.013 0.000 0.212 15 D C -0.052 176.256 176.300 0.013 0.000 0.965 15 D CA 2.585 56.589 54.000 0.006 0.000 0.879 15 D CB -0.119 40.681 40.800 -0.001 0.000 0.921 15 D HN 0.361 8.726 8.370 -0.008 0.000 0.510 16 D N -5.485 114.917 120.400 0.003 0.000 2.395 16 D HA -0.126 4.522 4.640 0.014 0.000 0.226 16 D C -0.894 175.422 176.300 0.027 0.000 1.146 16 D CA -0.481 53.520 54.000 0.001 0.000 0.830 16 D CB -0.459 40.315 40.800 -0.044 0.000 0.958 16 D HN -0.191 8.115 8.370 -0.006 0.061 0.501 17 E N -1.249 118.987 120.200 0.061 0.000 2.314 17 E HA 0.214 4.650 4.350 0.142 0.000 0.272 17 E C -1.951 174.727 176.600 0.130 0.000 0.884 17 E CA -0.633 55.845 56.400 0.130 0.000 0.753 17 E CB 3.370 33.175 29.700 0.175 0.000 1.213 17 E HN -0.518 7.774 8.360 0.048 0.097 0.432 18 L N 3.346 124.672 121.223 0.172 0.000 2.356 18 L HA 0.277 4.682 4.340 0.108 0.000 0.277 18 L C -0.905 176.083 176.870 0.196 0.000 0.996 18 L CA -1.307 53.618 54.840 0.143 0.000 0.822 18 L CB 2.782 44.906 42.059 0.109 0.000 1.256 18 L HN 0.142 8.498 8.230 0.210 0.000 0.413 19 D N 5.392 125.876 120.400 0.139 0.000 2.424 19 D HA 0.006 5.015 4.640 0.174 -0.266 0.244 19 D C -1.258 175.135 176.300 0.155 0.000 1.134 19 D CA -0.017 54.066 54.000 0.139 0.000 0.881 19 D CB 0.937 41.777 40.800 0.067 0.000 1.191 19 D HN 0.235 8.664 8.370 0.099 0.000 0.445 20 V N -3.475 116.558 119.914 0.198 0.000 3.114 20 V HA 0.430 4.626 4.120 0.126 0.000 0.308 20 V C -1.751 174.444 176.094 0.168 0.000 1.168 20 V CA -2.722 59.680 62.300 0.171 0.000 1.015 20 V CB 3.021 34.955 31.823 0.185 0.000 1.050 20 V HN 0.265 8.487 8.190 0.239 0.112 0.433 21 S N 0.696 116.470 115.700 0.124 0.000 2.599 21 S HA 0.519 5.067 4.470 0.129 0.000 0.294 21 S C -2.496 172.152 174.600 0.079 0.000 1.094 21 S CA -3.386 54.875 58.200 0.103 0.000 0.931 21 S CB 1.829 65.070 63.200 0.067 0.000 1.093 21 S HN 0.247 8.620 8.310 0.104 0.000 0.488 22 P HA -0.259 4.212 4.420 -0.018 -0.061 0.270 22 P C 0.191 177.478 177.300 -0.021 0.000 1.242 22 P CA 0.297 63.386 63.100 -0.017 0.000 0.768 22 P CB -0.527 31.124 31.700 -0.083 0.000 0.820 23 G N 5.244 114.033 108.800 -0.019 0.000 2.168 23 G HA2 -0.361 3.585 3.960 -0.023 0.000 0.197 23 G HA3 -0.361 3.589 3.960 -0.017 0.000 0.197 23 G C -0.818 174.085 174.900 0.005 0.000 0.997 23 G CA -0.406 44.685 45.100 -0.014 0.000 0.658 23 G HN 0.651 8.823 8.290 -0.016 0.109 0.513 24 E N -0.387 119.826 120.200 0.021 0.000 2.280 24 E HA -0.002 4.365 4.350 0.029 0.000 0.264 24 E C -1.464 175.158 176.600 0.037 0.000 1.064 24 E CA -1.523 54.897 56.400 0.033 0.000 0.900 24 E CB 2.240 31.969 29.700 0.047 0.000 1.123 24 E HN -0.609 7.766 8.360 0.024 0.000 0.418 25 N N 0.444 119.173 118.700 0.048 0.000 2.444 25 N HA 0.210 4.989 4.740 0.066 0.000 0.262 25 N C -1.219 174.343 175.510 0.087 0.000 0.974 25 N CA 0.262 53.355 53.050 0.072 0.000 0.933 25 N CB 1.252 39.785 38.487 0.077 0.000 1.137 25 N HN 0.331 8.739 8.380 0.048 0.000 0.498 26 L N 2.159 123.426 121.223 0.072 0.000 2.341 26 L HA 0.684 5.191 4.340 0.030 -0.148 0.267 26 L C -1.079 175.761 176.870 -0.049 0.000 1.009 26 L CA -1.479 53.371 54.840 0.018 0.000 0.819 26 L CB 4.231 46.279 42.059 -0.018 0.000 1.323 26 L HN 0.701 8.971 8.230 0.067 0.000 0.425 27 S N 0.977 116.571 115.700 -0.177 0.000 2.438 27 S HA 0.324 4.357 4.470 -0.728 0.000 0.316 27 S C -0.882 173.475 174.600 -0.405 0.000 1.084 27 S CA -1.743 56.169 58.200 -0.479 0.000 1.107 27 S CB 0.955 63.840 63.200 -0.524 0.000 0.981 27 S HN 0.110 8.349 8.310 -0.117 0.000 0.466 28 I N 6.383 126.682 120.570 -0.450 0.000 2.634 28 I HA -0.195 3.960 4.170 -0.317 -0.175 0.284 28 I C -0.050 175.845 176.117 -0.370 0.000 1.124 28 I CA 0.310 61.383 61.300 -0.379 0.000 1.417 28 I CB -0.501 37.230 38.000 -0.448 0.000 1.396 28 I HN 0.603 8.502 8.210 -0.519 0.000 0.571 29 C N 3.485 122.545 119.300 -0.400 0.000 2.878 29 C HA -0.037 4.156 4.460 -0.446 0.000 0.490 29 C C -1.264 173.423 174.990 -0.505 0.000 1.339 29 C CA -0.954 57.695 59.018 -0.615 0.000 2.353 29 C CB 2.939 29.927 27.740 -1.253 0.000 3.174 29 C HN 0.595 8.627 8.230 -0.331 0.000 0.569 30 A N -3.838 118.805 122.820 -0.295 0.000 2.540 30 A HA 0.498 4.976 4.320 0.062 -0.121 0.291 30 A C -3.218 174.435 177.584 0.114 0.000 1.083 30 A CA -0.448 51.562 52.037 -0.046 0.000 0.650 30 A CB 1.777 20.723 19.000 -0.090 0.000 1.292 30 A HN -0.852 7.147 8.150 -0.252 0.000 0.435 31 H N -2.797 116.173 119.070 -0.167 0.000 2.812 31 H HA 1.034 5.434 4.556 -0.486 -0.136 0.355 31 H C -2.409 172.795 175.328 -0.207 0.000 1.207 31 H CA -2.974 52.803 56.048 -0.452 0.000 1.217 31 H CB 3.653 32.857 29.762 -0.930 0.000 1.874 31 H HN 0.124 8.517 8.280 0.188 0.000 0.581 32 Y N 0.049 120.033 120.300 -0.527 0.000 2.344 32 Y HA 0.051 4.269 4.550 -0.554 0.000 0.328 32 Y C -1.403 174.347 175.900 -0.251 0.000 1.067 32 Y CA -0.808 57.055 58.100 -0.396 0.000 1.247 32 Y CB 1.718 40.098 38.460 -0.133 0.000 1.113 32 Y HN 0.187 8.321 8.280 -0.243 0.000 0.465 33 D N 7.764 127.787 120.400 -0.630 0.000 3.059 33 D HA -0.420 4.101 4.640 -0.197 0.000 0.220 33 D C -0.862 175.527 176.300 0.148 0.000 1.169 33 D CA 1.808 55.675 54.000 -0.223 0.000 0.902 33 D CB -1.440 39.282 40.800 -0.128 0.000 1.116 33 D HN 0.823 8.625 8.370 -0.945 0.000 0.417 34 Y N -9.811 110.534 120.300 0.076 0.000 4.490 34 Y HA -0.561 3.995 4.550 0.010 0.000 0.233 34 Y C -0.884 174.995 175.900 -0.036 0.000 1.101 34 Y CA 1.897 60.021 58.100 0.039 0.000 2.010 34 Y CB -3.411 35.062 38.460 0.023 0.000 1.622 34 Y HN -0.454 7.575 8.280 -0.326 0.055 0.675 35 E N -3.908 116.346 120.200 0.089 0.000 2.354 35 E HA 0.156 4.484 4.350 -0.037 0.000 0.203 35 E C -0.646 175.820 176.600 -0.224 0.000 0.841 35 E CA 0.753 57.145 56.400 -0.015 0.000 1.046 35 E CB 1.968 31.732 29.700 0.106 0.000 1.040 35 E HN -0.271 7.997 8.360 0.108 0.157 0.504 36 W N -1.628 119.655 121.300 -0.028 0.000 2.666 36 W HA 0.178 4.819 4.660 -0.032 0.000 0.334 36 W C -1.830 174.605 176.519 -0.141 0.000 1.051 36 W CA -0.544 56.768 57.345 -0.056 0.000 1.224 36 W CB 2.506 31.927 29.460 -0.066 0.000 1.405 36 W HN -0.496 7.893 8.180 0.348 0.000 0.513 37 F N 0.083 120.121 119.950 0.147 0.000 2.508 37 F HA 0.455 5.148 4.527 0.068 -0.125 0.325 37 F C -1.226 174.561 175.800 -0.021 0.000 1.090 37 F CA -1.934 56.092 58.000 0.043 0.000 0.945 37 F CB 4.729 43.719 39.000 -0.017 0.000 1.156 37 F HN 0.960 9.317 8.300 0.277 0.109 0.463 38 I N 3.934 124.618 120.570 0.189 0.000 2.282 38 I HA 0.170 4.331 4.170 -0.016 0.000 0.290 38 I C -1.739 174.294 176.117 -0.140 0.000 1.090 38 I CA -2.546 58.718 61.300 -0.059 0.000 1.231 38 I CB -1.590 36.225 38.000 -0.308 0.000 1.434 38 I HN 0.775 9.164 8.210 0.298 0.000 0.487 39 A N 8.001 130.772 122.820 -0.081 0.000 2.317 39 A HA 0.644 4.986 4.320 -0.185 -0.133 0.327 39 A C -1.176 176.365 177.584 -0.072 0.000 1.178 39 A CA -1.949 50.019 52.037 -0.114 0.000 0.817 39 A CB 2.562 21.510 19.000 -0.086 0.000 1.189 39 A HN 0.030 8.165 8.150 -0.024 0.000 0.489 40 K N 1.122 121.471 120.400 -0.085 0.000 2.221 40 K HA 0.603 4.929 4.320 0.010 0.000 0.243 40 K C -2.165 174.436 176.600 0.001 0.000 0.968 40 K CA -3.770 52.505 56.287 -0.021 0.000 0.846 40 K CB 0.110 32.606 32.500 -0.008 0.000 1.141 40 K HN 0.218 8.273 8.250 -0.139 0.112 0.434 41 P HA 0.028 4.477 4.420 0.047 0.000 0.271 41 P C -1.031 176.301 177.300 0.055 0.000 1.216 41 P CA 0.129 63.257 63.100 0.046 0.000 0.771 41 P CB 0.434 32.166 31.700 0.052 0.000 0.864 42 I N 2.699 123.311 120.570 0.069 0.000 3.941 42 I HA 0.142 4.368 4.170 0.094 0.000 0.335 42 I C 0.487 176.649 176.117 0.075 0.000 1.402 42 I CA -1.095 60.260 61.300 0.093 0.000 1.112 42 I CB -0.895 37.192 38.000 0.145 0.000 1.043 42 I HN -0.094 8.156 8.210 0.067 0.000 0.395 43 R N 1.023 121.549 120.500 0.044 0.000 2.603 43 R HA -0.290 4.072 4.340 0.037 0.000 0.300 43 R C -0.880 175.446 176.300 0.044 0.000 0.962 43 R CA 1.114 57.239 56.100 0.040 0.000 1.100 43 R CB -0.124 30.199 30.300 0.039 0.000 0.954 43 R HN -0.062 8.235 8.270 0.045 0.000 0.443 44 L N -0.178 121.069 121.223 0.040 0.000 2.376 44 L HA 0.238 4.606 4.340 0.046 0.000 0.275 44 L C -0.347 176.547 176.870 0.039 0.000 0.987 44 L CA 0.009 54.874 54.840 0.041 0.000 0.828 44 L CB 1.011 43.093 42.059 0.038 0.000 1.249 44 L HN 0.226 8.478 8.230 0.036 0.000 0.409 45 G N 2.651 111.477 108.800 0.044 0.000 3.584 45 G HA2 0.144 4.126 3.960 0.036 0.000 0.152 45 G HA3 0.144 4.130 3.960 0.043 0.000 0.152 45 G C -0.648 174.280 174.900 0.048 0.000 1.298 45 G CA 0.263 45.388 45.100 0.042 0.000 0.935 45 G HN 0.238 8.557 8.290 0.048 0.000 0.516 46 G N -0.159 108.675 108.800 0.057 0.000 2.325 46 G HA2 -0.035 3.970 3.960 0.075 0.000 0.297 46 G HA3 -0.035 3.963 3.960 0.064 0.000 0.297 46 G C -3.530 171.420 174.900 0.084 0.000 1.448 46 G CA -0.121 45.021 45.100 0.070 0.000 0.838 46 G HN -0.479 7.846 8.290 0.058 0.000 0.579 47 P HA -0.047 4.431 4.420 0.096 0.000 0.271 47 P C -1.285 176.084 177.300 0.115 0.000 1.218 47 P CA -0.581 62.601 63.100 0.136 0.000 0.780 47 P CB 0.738 32.605 31.700 0.278 0.000 0.901 48 G N -0.709 108.144 108.800 0.087 0.000 3.259 48 G HA2 0.381 4.392 3.960 0.086 0.000 0.178 48 G HA3 0.381 4.394 3.960 0.088 0.000 0.178 48 G C -2.631 172.308 174.900 0.065 0.000 1.129 48 G CA -1.234 43.916 45.100 0.083 0.000 0.816 48 G HN -0.459 7.869 8.290 0.063 0.000 0.634 49 L N -0.805 120.461 121.223 0.072 0.000 2.516 49 L HA 0.380 4.751 4.340 0.052 0.000 0.267 49 L C -2.130 174.759 176.870 0.031 0.000 0.957 49 L CA -0.189 54.687 54.840 0.061 0.000 0.860 49 L CB 3.039 45.111 42.059 0.022 0.000 1.265 49 L HN -0.080 8.292 8.230 0.103 -0.081 0.403 50 V N 4.234 124.148 119.914 -0.000 0.000 2.686 50 V HA 0.615 4.357 4.120 -0.630 0.000 0.306 50 V C -3.000 173.020 176.094 -0.123 0.000 1.065 50 V CA -4.324 57.836 62.300 -0.233 0.000 0.894 50 V CB 4.635 36.362 31.823 -0.161 0.000 1.004 50 V HN 0.869 9.102 8.190 0.071 0.000 0.424 51 P HA 0.147 4.390 4.420 -0.471 -0.106 0.272 51 P C 0.649 177.891 177.300 -0.097 0.000 1.223 51 P CA -0.520 62.316 63.100 -0.440 0.000 0.784 51 P CB 0.873 32.093 31.700 -0.800 0.000 0.923 52 V N 1.617 121.522 119.914 -0.016 0.000 2.759 52 V HA -0.354 3.937 4.120 0.285 0.000 0.256 52 V C 1.773 177.941 176.094 0.123 0.000 1.080 52 V CA 3.643 66.046 62.300 0.172 0.000 1.101 52 V CB -0.364 31.590 31.823 0.218 0.000 0.698 52 V HN 0.208 8.307 8.190 -0.151 0.000 0.477 53 S N -1.113 114.634 115.700 0.079 0.000 2.607 53 S HA -0.080 4.408 4.470 0.028 0.000 0.224 53 S C -0.322 174.268 174.600 -0.018 0.000 0.969 53 S CA 2.220 60.445 58.200 0.041 0.000 0.927 53 S CB -0.223 62.975 63.200 -0.004 0.000 0.772 53 S HN 0.115 8.382 8.310 -0.003 0.042 0.533 54 Y N -1.166 119.094 120.300 -0.067 0.000 2.719 54 Y HA 0.146 4.804 4.550 0.180 0.000 0.251 54 Y C -1.854 174.101 175.900 0.092 0.000 1.159 54 Y CA -1.502 56.627 58.100 0.049 0.000 1.166 54 Y CB 0.777 39.215 38.460 -0.035 0.000 1.219 54 Y HN -0.419 7.801 8.280 0.236 0.202 0.551 55 V N -5.898 114.119 119.914 0.172 0.000 3.232 55 V HA 0.590 4.880 4.120 0.088 -0.117 0.303 55 V C -2.402 173.721 176.094 0.048 0.000 1.311 55 V CA -2.828 59.522 62.300 0.084 0.000 1.061 55 V CB 4.015 35.849 31.823 0.018 0.000 1.085 55 V HN -0.696 7.526 8.190 0.156 0.062 0.447 56 R N 0.939 121.434 120.500 -0.007 0.000 2.473 56 R HA 0.388 4.732 4.340 0.008 0.000 0.303 56 R C -1.513 174.739 176.300 -0.081 0.000 1.002 56 R CA -1.669 54.422 56.100 -0.016 0.000 0.884 56 R CB 2.550 32.852 30.300 0.005 0.000 1.173 56 R HN 0.037 8.199 8.270 -0.024 0.094 0.464 57 I N 7.198 127.695 120.570 -0.123 0.000 2.598 57 I HA -0.157 3.829 4.170 -0.306 0.000 0.284 57 I C -0.645 175.394 176.117 -0.130 0.000 1.140 57 I CA -0.032 61.132 61.300 -0.227 0.000 1.420 57 I CB -1.538 36.277 38.000 -0.310 0.000 1.387 57 I HN 0.506 8.670 8.210 -0.077 0.000 0.553 58 I N -1.058 119.427 120.570 -0.142 0.000 3.467 58 I HA 0.450 4.655 4.170 0.058 0.000 0.314 58 I C -2.672 173.415 176.117 -0.050 0.000 1.177 58 I CA -2.337 58.945 61.300 -0.030 0.000 0.943 58 I CB 3.747 41.761 38.000 0.024 0.000 1.338 58 I HN 0.026 8.127 8.210 -0.183 0.000 0.482 59 D N -1.087 119.349 120.400 0.060 0.000 2.787 59 D HA 0.309 5.000 4.640 0.084 0.000 0.246 59 D C 0.137 176.468 176.300 0.052 0.000 1.150 59 D CA -1.751 52.302 54.000 0.089 0.000 0.864 59 D CB 1.971 42.881 40.800 0.183 0.000 1.481 59 D HN -0.065 8.370 8.370 0.109 0.000 0.509 60 L N 3.509 124.731 121.223 -0.001 0.000 2.261 60 L HA -0.216 4.046 4.340 -0.130 0.000 0.216 60 L C 1.161 178.007 176.870 -0.040 0.000 1.114 60 L CA 2.591 57.370 54.840 -0.102 0.000 0.777 60 L CB -0.001 41.908 42.059 -0.250 0.000 0.910 60 L HN 0.508 8.763 8.230 0.042 0.000 0.440 61 M N -1.951 117.660 119.600 0.018 0.000 2.466 61 M HA -0.126 4.358 4.480 0.006 0.000 0.265 61 M C 0.056 176.385 176.300 0.048 0.000 1.122 61 M CA 2.293 57.610 55.300 0.029 0.000 1.157 61 M CB 1.300 33.928 32.600 0.047 0.000 1.352 61 M HN -0.717 7.761 8.290 0.049 -0.159 0.464 62 D N -3.052 117.400 120.400 0.085 0.000 2.668 62 D HA 0.340 5.016 4.640 0.059 0.000 0.247 62 D C -1.514 174.863 176.300 0.127 0.000 1.268 62 D CA -1.952 52.106 54.000 0.098 0.000 0.842 62 D CB 0.487 41.359 40.800 0.121 0.000 1.399 62 D HN -0.842 7.480 8.370 0.103 0.110 0.530 63 P HA -0.029 4.533 4.420 0.095 -0.086 0.230 63 P C -0.566 176.774 177.300 0.067 0.000 1.158 63 P CA 0.957 64.100 63.100 0.071 0.000 0.769 63 P CB 0.390 32.105 31.700 0.025 0.000 0.807 64 A N -3.981 118.870 122.820 0.052 0.000 2.238 64 A HA 0.080 4.414 4.320 0.023 0.000 0.210 64 A C 0.597 178.189 177.584 0.014 0.000 1.179 64 A CA 0.401 52.454 52.037 0.027 0.000 0.827 64 A CB -0.253 18.753 19.000 0.011 0.000 0.856 64 A HN -0.494 7.728 8.150 0.052 -0.041 0.488 65 K N -1.212 119.208 120.400 0.034 0.000 2.044 65 K HA -0.122 4.137 4.320 -0.101 0.000 0.204 65 K C 2.022 178.512 176.600 -0.184 0.000 1.045 65 K CA 2.381 58.622 56.287 -0.078 0.000 0.951 65 K CB 0.773 33.236 32.500 -0.061 0.000 0.738 65 K HN -0.492 7.677 8.250 0.092 0.137 0.443 66 Y N -2.109 118.206 120.300 0.024 0.000 2.583 66 Y HA 0.069 4.627 4.550 0.013 0.000 0.294 66 Y C 0.273 176.166 175.900 -0.011 0.000 1.170 66 Y CA -0.857 57.245 58.100 0.004 0.000 1.265 66 Y CB -0.176 38.270 38.460 -0.025 0.000 1.119 66 Y HN -0.748 7.727 8.280 0.324 0.000 0.522 67 A N -1.832 121.041 122.820 0.088 0.000 2.081 67 A HA 0.021 4.375 4.320 0.057 0.000 0.214 67 A C -0.126 177.477 177.584 0.031 0.000 1.158 67 A CA 0.656 52.724 52.037 0.051 0.000 0.724 67 A CB 0.008 19.026 19.000 0.031 0.000 0.826 67 A HN -0.055 8.032 8.150 0.056 0.096 0.463 68 S N -2.047 113.662 115.700 0.016 0.000 2.486 68 S HA -0.046 4.432 4.470 0.012 0.000 0.220 68 S C 0.607 175.219 174.600 0.021 0.000 1.011 68 S CA -0.236 57.969 58.200 0.009 0.000 0.921 68 S CB 0.580 63.773 63.200 -0.012 0.000 0.785 68 S HN -0.379 7.900 8.310 0.005 0.034 0.517 69 V N 2.608 122.542 119.914 0.033 0.000 3.061 69 V HA -0.230 3.910 4.120 0.033 0.000 0.306 69 V C -1.230 174.900 176.094 0.061 0.000 1.118 69 V CA 1.299 63.630 62.300 0.052 0.000 1.231 69 V CB 0.812 32.698 31.823 0.105 0.000 0.956 69 V HN -0.334 7.877 8.190 0.035 0.000 0.499 70 D N 6.875 127.312 120.400 0.061 0.000 2.485 70 D HA 0.298 4.993 4.640 0.091 0.000 0.221 70 D C 0.285 176.641 176.300 0.092 0.000 1.112 70 D CA -0.768 53.280 54.000 0.080 0.000 0.911 70 D CB -0.736 40.106 40.800 0.070 0.000 1.019 70 D HN 0.175 8.575 8.370 0.049 0.000 0.516 71 T N 2.918 117.540 114.554 0.113 0.000 2.737 71 T HA -0.362 4.062 4.350 0.124 0.000 0.269 71 T C 0.549 175.343 174.700 0.157 0.000 1.040 71 T CA 3.162 65.342 62.100 0.132 0.000 1.142 71 T CB -0.024 68.925 68.868 0.135 0.000 0.861 71 T HN -0.077 8.227 8.240 0.106 0.000 0.456 72 Y N 0.617 120.933 120.300 0.027 0.000 2.165 72 Y HA -0.275 4.273 4.550 -0.003 0.000 0.286 72 Y C -0.439 175.465 175.900 0.007 0.000 1.155 72 Y CA 0.353 58.455 58.100 0.004 0.000 1.164 72 Y CB 0.036 38.488 38.460 -0.013 0.000 0.978 72 Y HN -0.434 7.979 8.280 0.252 0.019 0.513 73 D N 0.850 121.128 120.400 -0.205 0.000 2.368 73 D HA -0.040 4.281 4.640 -0.532 0.000 0.268 73 D C 0.804 176.997 176.300 -0.178 0.000 1.298 73 D CA 1.186 55.009 54.000 -0.295 0.000 0.938 73 D CB 0.369 41.081 40.800 -0.145 0.000 1.101 73 D HN -0.597 7.677 8.370 -0.010 0.090 0.509 74 R N 5.017 125.387 120.500 -0.217 0.000 2.170 74 R HA -0.380 3.914 4.340 -0.075 0.000 0.242 74 R C 1.200 177.407 176.300 -0.154 0.000 1.145 74 R CA 3.163 59.179 56.100 -0.141 0.000 0.984 74 R CB -0.857 29.356 30.300 -0.145 0.000 0.869 74 R HN 0.168 8.245 8.270 -0.322 0.000 0.455 75 E N -0.460 119.655 120.200 -0.142 0.000 2.028 75 E HA -0.310 3.951 4.350 -0.147 0.000 0.191 75 E C 2.012 178.567 176.600 -0.075 0.000 0.988 75 E CA 3.613 59.942 56.400 -0.118 0.000 0.799 75 E CB -0.726 28.918 29.700 -0.094 0.000 0.755 75 E HN 0.205 8.438 8.360 -0.154 0.034 0.447 76 Q N -0.779 118.995 119.800 -0.043 0.000 2.002 76 Q HA -0.353 3.997 4.340 0.016 0.000 0.204 76 Q C 2.523 178.546 176.000 0.038 0.000 0.988 76 Q CA 3.435 59.243 55.803 0.008 0.000 0.843 76 Q CB -0.395 28.356 28.738 0.021 0.000 0.908 76 Q HN -0.582 7.652 8.270 -0.059 0.000 0.420 77 V N 0.146 120.087 119.914 0.045 0.000 2.453 77 V HA -0.446 3.750 4.120 0.126 0.000 0.252 77 V C 1.531 177.693 176.094 0.114 0.000 1.068 77 V CA 3.657 66.023 62.300 0.109 0.000 1.070 77 V CB -0.088 31.828 31.823 0.154 0.000 0.664 77 V HN -0.178 8.025 8.190 0.021 0.000 0.461 78 M N -0.794 118.798 119.600 -0.014 0.000 2.077 78 M HA -0.510 3.926 4.480 -0.073 0.000 0.261 78 M C 1.860 178.164 176.300 0.007 0.000 1.070 78 M CA 4.581 59.795 55.300 -0.143 0.000 1.125 78 M CB -0.234 32.111 32.600 -0.426 0.000 1.339 78 M HN -0.538 7.593 8.290 -0.064 0.121 0.409 79 K N -0.634 119.773 120.400 0.011 0.000 2.103 79 K HA -0.290 4.063 4.320 0.054 0.000 0.207 79 K C 2.789 179.476 176.600 0.145 0.000 1.048 79 K CA 3.857 60.184 56.287 0.068 0.000 0.930 79 K CB -0.423 32.115 32.500 0.064 0.000 0.716 79 K HN -0.375 7.864 8.250 -0.019 0.000 0.444 80 I N 0.295 120.951 120.570 0.143 0.000 2.163 80 I HA -0.419 3.926 4.170 0.291 0.000 0.240 80 I C 2.009 178.195 176.117 0.116 0.000 1.081 80 I CA 4.208 65.591 61.300 0.138 0.000 1.353 80 I CB 0.127 38.120 38.000 -0.012 0.000 1.054 80 I HN -0.171 8.092 8.210 0.109 0.013 0.407 81 I N -0.161 120.454 120.570 0.076 0.000 2.286 81 I HA -0.609 3.558 4.170 -0.005 0.000 0.248 81 I C 1.610 177.777 176.117 0.083 0.000 1.115 81 I CA 4.548 65.858 61.300 0.016 0.000 1.392 81 I CB -0.482 37.403 38.000 -0.191 0.000 1.065 81 I HN -0.128 8.141 8.210 0.098 0.000 0.418 82 D N 0.046 120.528 120.400 0.137 0.000 2.103 82 D HA -0.243 4.471 4.640 0.123 0.000 0.199 82 D C 2.300 178.681 176.300 0.135 0.000 0.978 82 D CA 3.020 57.098 54.000 0.131 0.000 0.829 82 D CB -0.060 40.806 40.800 0.110 0.000 0.981 82 D HN 0.121 8.563 8.370 0.145 0.015 0.464 83 E N -0.147 120.161 120.200 0.181 0.000 2.031 83 E HA -0.291 4.114 4.350 0.092 0.000 0.193 83 E C 2.108 178.789 176.600 0.135 0.000 0.994 83 E CA 2.424 58.922 56.400 0.163 0.000 0.800 83 E CB 0.166 30.006 29.700 0.232 0.000 0.752 83 E HN -0.043 8.322 8.360 0.199 0.114 0.447 84 F N -3.922 116.029 119.950 0.001 0.000 2.546 84 F HA -0.150 4.367 4.527 -0.017 0.000 0.298 84 F C -0.486 175.308 175.800 -0.010 0.000 1.120 84 F CA 1.121 59.108 58.000 -0.022 0.000 1.456 84 F CB 0.316 39.274 39.000 -0.070 0.000 1.088 84 F HN -0.255 8.435 8.300 0.650 0.000 0.572 85 K N -4.175 116.324 120.400 0.164 0.000 3.244 85 K HA -0.368 4.090 4.320 0.091 -0.083 0.270 85 K C -0.740 175.918 176.600 0.096 0.000 1.016 85 K CA 0.722 57.069 56.287 0.100 0.000 0.754 85 K CB -3.128 29.411 32.500 0.065 0.000 1.326 85 K HN -0.645 7.517 8.250 0.181 0.197 0.465 86 I N 0.295 120.915 120.570 0.083 0.000 2.441 86 I HA 0.059 4.277 4.170 0.079 0.000 0.287 86 I C -0.658 175.519 176.117 0.098 0.000 1.049 86 I CA -2.266 59.075 61.300 0.069 0.000 1.381 86 I CB 0.187 38.214 38.000 0.045 0.000 1.409 86 I HN -0.060 8.193 8.210 0.072 0.000 0.523 87 P HA 0.120 4.613 4.420 0.122 0.000 0.272 87 P C -1.319 176.084 177.300 0.172 0.000 1.230 87 P CA -0.800 62.381 63.100 0.134 0.000 0.788 87 P CB 0.621 32.399 31.700 0.129 0.000 0.949 88 T N -1.468 113.139 114.554 0.089 0.000 2.881 88 T HA 0.249 4.636 4.350 -0.170 -0.140 0.278 88 T C 1.922 176.658 174.700 0.059 0.000 0.982 88 T CA -1.338 60.720 62.100 -0.070 0.000 0.989 88 T CB 1.900 70.630 68.868 -0.230 0.000 1.058 88 T HN -0.292 7.996 8.240 0.079 0.000 0.529 89 V N 2.280 122.229 119.914 0.057 0.000 2.231 89 V HA -0.577 3.709 4.120 0.276 0.000 0.248 89 V C 1.424 177.649 176.094 0.218 0.000 1.054 89 V CA 6.296 68.718 62.300 0.204 0.000 1.015 89 V CB -0.245 31.706 31.823 0.213 0.000 0.638 89 V HN 0.064 8.228 8.190 -0.044 0.000 0.444 90 E N -0.756 119.522 120.200 0.131 0.000 2.049 90 E HA -0.510 3.889 4.350 0.081 0.000 0.198 90 E C 2.360 179.012 176.600 0.087 0.000 1.007 90 E CA 3.760 60.212 56.400 0.087 0.000 0.809 90 E CB -0.887 28.840 29.700 0.045 0.000 0.749 90 E HN 0.344 8.771 8.360 0.111 0.000 0.450 91 Q N -1.550 118.305 119.800 0.093 0.000 2.135 91 Q HA -0.303 4.076 4.340 0.064 0.000 0.204 91 Q C 2.595 178.690 176.000 0.158 0.000 0.981 91 Q CA 2.529 58.391 55.803 0.099 0.000 0.856 91 Q CB -1.032 27.761 28.738 0.092 0.000 0.902 91 Q HN -0.056 8.257 8.270 0.071 0.000 0.425 92 W N 1.592 122.897 121.300 0.008 0.000 2.381 92 W HA -0.168 4.711 4.660 0.010 -0.212 0.301 92 W C 1.765 178.293 176.519 0.015 0.000 1.205 92 W CA 2.901 60.254 57.345 0.013 0.000 1.285 92 W CB 0.001 29.472 29.460 0.018 0.000 1.133 92 W HN 0.486 8.761 8.180 0.329 0.102 0.521 93 K N -1.159 119.218 120.400 -0.038 0.000 2.026 93 K HA -0.337 3.712 4.320 -0.451 0.000 0.208 93 K C 2.830 179.333 176.600 -0.163 0.000 1.048 93 K CA 3.170 59.331 56.287 -0.209 0.000 0.929 93 K CB -0.954 31.503 32.500 -0.072 0.000 0.713 93 K HN 0.079 8.346 8.250 0.154 0.076 0.439 94 D N -0.746 119.615 120.400 -0.064 0.000 2.144 94 D HA -0.212 4.399 4.640 -0.049 0.000 0.199 94 D C 2.338 178.615 176.300 -0.039 0.000 0.984 94 D CA 3.036 57.012 54.000 -0.041 0.000 0.834 94 D CB -0.098 40.698 40.800 -0.006 0.000 0.955 94 D HN -0.201 8.158 8.370 -0.018 0.000 0.465 95 Q N -1.213 118.567 119.800 -0.034 0.000 2.050 95 Q HA -0.336 4.014 4.340 0.017 0.000 0.202 95 Q C 2.727 178.716 176.000 -0.018 0.000 0.980 95 Q CA 3.632 59.428 55.803 -0.010 0.000 0.840 95 Q CB 0.189 28.941 28.738 0.023 0.000 0.898 95 Q HN -0.035 8.222 8.270 -0.021 0.000 0.424 96 T N -0.502 113.963 114.554 -0.148 0.000 2.777 96 T HA -0.360 4.024 4.350 0.057 0.000 0.266 96 T C 2.155 176.822 174.700 -0.055 0.000 1.040 96 T CA 3.857 65.885 62.100 -0.120 0.000 1.141 96 T CB -0.593 68.029 68.868 -0.411 0.000 0.868 96 T HN 0.041 8.117 8.240 -0.272 0.000 0.444 97 R N 1.641 122.080 120.500 -0.103 0.000 2.083 97 R HA -0.300 3.987 4.340 -0.090 0.000 0.237 97 R C 2.486 178.765 176.300 -0.036 0.000 1.137 97 R CA 3.005 59.060 56.100 -0.076 0.000 0.951 97 R CB -0.192 30.062 30.300 -0.077 0.000 0.851 97 R HN 0.070 8.253 8.270 -0.146 0.000 0.434 98 R N -2.631 117.866 120.500 -0.005 0.000 2.115 98 R HA -0.197 4.140 4.340 -0.005 0.000 0.226 98 R C 1.830 178.164 176.300 0.056 0.000 1.100 98 R CA 2.574 58.685 56.100 0.017 0.000 0.980 98 R CB -0.640 29.676 30.300 0.027 0.000 0.875 98 R HN -0.149 8.115 8.270 -0.010 0.000 0.445 99 Y N -0.116 120.153 120.300 -0.051 0.000 2.293 99 Y HA -0.238 4.297 4.550 -0.025 0.000 0.291 99 Y C 0.451 176.326 175.900 -0.040 0.000 1.137 99 Y CA 2.335 60.412 58.100 -0.039 0.000 1.202 99 Y CB 0.236 38.672 38.460 -0.040 0.000 0.990 99 Y HN -0.198 7.976 8.280 0.158 0.201 0.537 100 K N -3.556 116.725 120.400 -0.198 0.000 2.217 100 K HA -0.107 3.947 4.320 -0.444 0.000 0.202 100 K C 0.884 177.367 176.600 -0.195 0.000 1.051 100 K CA 0.870 56.994 56.287 -0.270 0.000 0.952 100 K CB 0.082 32.490 32.500 -0.154 0.000 0.736 100 K HN -0.306 7.897 8.250 -0.049 0.017 0.453 101 E N -1.148 118.978 120.200 -0.122 0.000 2.451 101 E HA -0.071 4.231 4.350 -0.080 0.000 0.256 101 E C 0.085 176.630 176.600 -0.091 0.000 1.294 101 E CA 0.178 56.527 56.400 -0.085 0.000 1.005 101 E CB 0.639 30.310 29.700 -0.048 0.000 0.990 101 E HN -0.705 7.459 8.360 -0.093 0.140 0.505 102 S N 0.620 116.283 115.700 -0.061 0.000 2.465 102 S HA -0.022 4.407 4.470 -0.068 0.000 0.279 102 S C -0.481 174.099 174.600 -0.033 0.000 1.201 102 S CA 0.749 58.918 58.200 -0.052 0.000 1.053 102 S CB -0.273 62.904 63.200 -0.040 0.000 0.953 102 S HN 0.197 8.477 8.310 -0.050 0.000 0.488 103 S N 4.465 120.148 115.700 -0.028 0.000 2.694 103 S HA 0.215 4.683 4.470 -0.004 0.000 0.273 103 S C -1.378 173.224 174.600 0.004 0.000 1.180 103 S CA -0.500 57.697 58.200 -0.005 0.000 0.864 103 S CB 1.051 64.257 63.200 0.011 0.000 1.198 103 S HN 0.026 8.311 8.310 -0.042 0.000 0.499 104 I N 2.699 123.280 120.570 0.019 0.000 2.836 104 I HA -0.028 4.152 4.170 0.016 0.000 0.285 104 I C -0.343 175.800 176.117 0.042 0.000 1.174 104 I CA 0.558 61.873 61.300 0.024 0.000 1.405 104 I CB -0.684 37.331 38.000 0.026 0.000 1.385 104 I HN 0.078 8.301 8.210 0.021 0.000 0.594 105 Q N 1.658 121.482 119.800 0.040 0.000 2.919 105 Q HA 0.258 4.644 4.340 0.077 0.000 0.323 105 Q C -1.727 174.299 176.000 0.045 0.000 0.829 105 Q CA -0.763 55.076 55.803 0.059 0.000 0.803 105 Q CB 1.372 30.150 28.738 0.066 0.000 1.423 105 Q HN -0.174 8.113 8.270 0.028 0.000 0.478 106 I N 0.334 120.936 120.570 0.053 0.000 2.466 106 I HA 0.343 4.533 4.170 0.032 0.000 0.289 106 I C 0.166 176.307 176.117 0.039 0.000 1.026 106 I CA -1.201 60.124 61.300 0.041 0.000 1.078 106 I CB 1.016 39.041 38.000 0.041 0.000 1.249 106 I HN 0.119 8.372 8.210 0.073 0.000 0.429 107 G N 5.127 113.944 108.800 0.029 0.000 2.421 107 G HA2 -0.186 3.787 3.960 0.021 0.000 0.217 107 G HA3 -0.186 3.786 3.960 0.020 0.000 0.217 107 G C -0.596 174.323 174.900 0.031 0.000 1.143 107 G CA 0.232 45.347 45.100 0.025 0.000 0.784 107 G HN 0.241 8.546 8.290 0.026 0.000 0.541 108 N N -0.480 118.242 118.700 0.036 0.000 2.412 108 N HA -0.085 4.685 4.740 0.050 0.000 0.254 108 N C -0.782 174.758 175.510 0.051 0.000 1.232 108 N CA 0.450 53.526 53.050 0.045 0.000 0.880 108 N CB 0.298 38.809 38.487 0.040 0.000 1.076 108 N HN -0.505 7.895 8.380 0.033 0.000 0.458 109 G N 0.425 109.266 108.800 0.068 0.000 2.873 109 G HA2 -0.171 3.839 3.960 0.084 0.000 0.507 109 G HA3 -0.171 3.824 3.960 0.059 0.000 0.507 109 G C -1.990 172.967 174.900 0.096 0.000 1.440 109 G CA -0.516 44.630 45.100 0.077 0.000 1.016 109 G HN 0.074 8.413 8.290 0.081 0.000 0.615 110 H N 2.128 121.218 119.070 0.033 0.000 2.759 110 H HA 0.285 4.862 4.556 0.036 0.000 0.354 110 H C -0.720 174.628 175.328 0.034 0.000 1.074 110 H CA 0.093 56.160 56.048 0.032 0.000 1.226 110 H CB 1.765 31.542 29.762 0.026 0.000 1.648 110 H HN 0.174 8.558 8.280 0.173 0.000 0.529 111 G N 2.464 111.403 108.800 0.232 0.000 2.563 111 G HA2 0.359 4.425 3.960 0.176 0.000 0.302 111 G HA3 0.359 4.390 3.960 0.117 0.000 0.302 111 G C -1.779 173.249 174.900 0.213 0.000 1.301 111 G CA 0.118 45.332 45.100 0.190 0.000 0.965 111 G HN 0.214 8.523 8.290 0.032 0.000 0.480 112 Q N -0.828 119.059 119.800 0.146 0.000 2.626 112 Q HA 0.119 4.532 4.340 0.121 0.000 0.300 112 Q C -1.051 174.996 176.000 0.079 0.000 0.988 112 Q CA -0.457 55.416 55.803 0.116 0.000 0.761 112 Q CB 2.793 31.594 28.738 0.105 0.000 1.494 112 Q HN 0.208 8.549 8.270 0.118 0.000 0.439 113 S N 1.428 117.167 115.700 0.065 0.000 2.509 113 S HA 0.247 4.749 4.470 0.053 0.000 0.297 113 S C -0.161 174.460 174.600 0.035 0.000 1.118 113 S CA -0.474 57.757 58.200 0.051 0.000 1.074 113 S CB 0.668 63.901 63.200 0.054 0.000 1.038 113 S HN 0.097 8.448 8.310 0.067 0.000 0.498 114 Q N 2.654 122.467 119.800 0.022 0.000 2.631 114 Q HA 0.027 4.373 4.340 0.011 0.000 0.210 114 Q C 0.204 176.211 176.000 0.012 0.000 1.094 114 Q CA 0.171 55.980 55.803 0.011 0.000 1.055 114 Q CB 0.643 29.380 28.738 -0.003 0.000 1.261 114 Q HN 0.244 8.527 8.270 0.021 0.000 0.615 115 G N -0.857 107.947 108.800 0.007 0.000 2.020 115 G HA2 0.191 4.156 3.960 0.009 0.000 0.304 115 G HA3 0.191 4.157 3.960 0.011 0.000 0.304 115 G C -2.111 172.791 174.900 0.004 0.000 1.500 115 G CA 0.162 45.267 45.100 0.008 0.000 1.120 115 G HN 0.089 8.381 8.290 0.003 0.000 0.555 116 L N 1.201 122.425 121.223 0.002 0.000 2.327 116 L HA 0.338 4.678 4.340 0.000 0.000 0.258 116 L C 0.511 177.382 176.870 0.001 0.000 1.024 116 L CA -0.390 54.450 54.840 0.000 0.000 0.825 116 L CB 1.638 43.696 42.059 -0.003 0.000 1.386 116 L HN -0.124 8.108 8.230 0.002 0.000 0.417 117 E N 0.000 120.200 120.200 0.000 0.000 2.725 117 E HA 0.000 4.350 4.350 0.001 0.000 0.291 117 E CA 0.000 56.401 56.400 0.001 0.000 0.976 117 E CB 0.000 29.700 29.700 0.000 0.000 0.812 117 E HN 0.000 8.360 8.360 -0.000 0.000 0.440