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 1n3j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFNDRVIVKK SPLGGYGVFA RKSFEKGELV EECLCIVRHN DDWGTALEDY DATA SEQUENCE LFSRKNMSAM ALGFGAIFNH SKDPNARHEL TAGLKRMRIF TIKPIAIGEE DATA SEQUENCE ITISYGDDYW LSRPRLTQN 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 4.626 4.480 0.244 0.000 0.227 1 M C 0.000 176.471 176.300 0.284 0.000 1.140 1 M CA 0.000 55.389 55.300 0.148 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 F N -4.224 115.740 119.950 0.023 0.000 2.669 2 F HA 0.371 4.920 4.527 0.037 0.000 0.315 2 F C -2.525 173.295 175.800 0.034 0.000 1.109 2 F CA -0.251 57.765 58.000 0.027 0.000 1.028 2 F CB 1.630 40.634 39.000 0.006 0.000 1.287 2 F HN -0.228 7.749 8.300 -0.538 0.000 0.452 3 N N 2.543 121.290 118.700 0.077 0.000 2.277 3 N HA 0.236 4.931 4.740 -0.075 0.000 0.286 3 N C 0.111 175.683 175.510 0.103 0.000 1.140 3 N CA -0.352 52.705 53.050 0.011 0.000 0.799 3 N CB 3.540 42.012 38.487 -0.024 0.000 1.596 3 N HN -0.106 8.372 8.380 0.164 0.000 0.473 4 D N 1.805 122.260 120.400 0.092 0.000 2.239 4 D HA -0.282 4.428 4.640 0.116 0.000 0.202 4 D C 0.601 176.956 176.300 0.092 0.000 0.993 4 D CA 2.489 56.548 54.000 0.098 0.000 0.874 4 D CB -0.343 40.503 40.800 0.076 0.000 0.922 4 D HN 0.448 8.858 8.370 0.066 0.000 0.464 5 R N -1.874 118.672 120.500 0.077 0.000 2.062 5 R HA -0.221 4.168 4.340 0.082 0.000 0.231 5 R C -0.354 176.002 176.300 0.094 0.000 1.136 5 R CA 2.295 58.441 56.100 0.077 0.000 0.948 5 R CB 0.680 31.014 30.300 0.056 0.000 0.845 5 R HN -0.460 7.810 8.270 0.062 0.037 0.430 6 V N -10.582 109.393 119.914 0.103 0.000 3.147 6 V HA 0.197 4.394 4.120 0.129 0.000 0.299 6 V C -2.338 173.847 176.094 0.152 0.000 1.302 6 V CA -1.157 61.219 62.300 0.126 0.000 1.015 6 V CB 3.873 35.766 31.823 0.117 0.000 1.086 6 V HN -0.742 7.504 8.190 0.095 0.000 0.437 7 I N 3.594 124.269 120.570 0.174 0.000 2.315 7 I HA 0.334 4.625 4.170 0.202 0.000 0.291 7 I C -2.066 174.156 176.117 0.174 0.000 1.006 7 I CA -2.187 59.219 61.300 0.177 0.000 1.265 7 I CB 1.226 39.308 38.000 0.137 0.000 1.387 7 I HN -0.184 8.137 8.210 0.185 0.000 0.475 8 V N 8.428 128.439 119.914 0.161 0.000 2.509 8 V HA -0.029 4.195 4.120 0.174 0.000 0.284 8 V C -0.995 175.095 176.094 -0.005 0.000 1.047 8 V CA -0.020 62.355 62.300 0.125 0.000 0.952 8 V CB 0.722 32.650 31.823 0.174 0.000 0.988 8 V HN 0.403 8.699 8.190 0.177 0.000 0.469 9 K N 7.102 127.446 120.400 -0.094 0.000 2.530 9 K HA 0.298 4.519 4.320 -0.165 0.000 0.230 9 K C -0.854 175.570 176.600 -0.293 0.000 1.002 9 K CA -0.935 55.241 56.287 -0.185 0.000 1.014 9 K CB -0.030 32.362 32.500 -0.180 0.000 1.286 9 K HN 0.031 8.239 8.250 -0.069 0.000 0.480 10 K N 0.939 121.155 120.400 -0.307 0.000 2.370 10 K HA 0.143 4.255 4.320 -0.348 0.000 0.194 10 K C -0.418 176.085 176.600 -0.162 0.000 1.070 10 K CA 0.181 56.272 56.287 -0.327 0.000 0.998 10 K CB 0.777 33.010 32.500 -0.445 0.000 0.911 10 K HN -0.096 8.011 8.250 -0.238 0.000 0.533 11 S N 2.559 118.160 115.700 -0.164 0.000 2.528 11 S HA 0.161 4.598 4.470 -0.055 0.000 0.277 11 S C -1.360 173.137 174.600 -0.172 0.000 1.297 11 S CA -0.937 57.196 58.200 -0.111 0.000 1.052 11 S CB 0.442 63.581 63.200 -0.102 0.000 0.917 11 S HN -0.330 7.873 8.310 -0.179 0.000 0.492 12 P HA 0.003 4.340 4.420 -0.138 0.000 0.262 12 P C -1.432 175.761 177.300 -0.178 0.000 1.182 12 P CA 0.501 63.579 63.100 -0.038 0.000 0.761 12 P CB 0.365 32.155 31.700 0.149 0.000 0.795 13 L N -1.205 119.829 121.223 -0.315 0.000 3.474 13 L HA 0.223 4.489 4.340 -0.123 0.000 0.376 13 L C -0.673 176.068 176.870 -0.214 0.000 1.298 13 L CA -0.565 54.147 54.840 -0.214 0.000 1.019 13 L CB -0.837 41.084 42.059 -0.230 0.000 1.289 13 L HN -0.325 7.570 8.230 -0.557 0.000 0.578 14 G N -0.746 107.952 108.800 -0.171 0.000 2.326 14 G HA2 -0.270 3.727 3.960 0.061 0.000 0.286 14 G HA3 -0.270 3.660 3.960 -0.050 0.000 0.286 14 G C -0.400 174.412 174.900 -0.145 0.000 1.096 14 G CA 0.282 45.343 45.100 -0.066 0.000 1.003 14 G HN 0.131 8.344 8.290 -0.129 0.000 0.503 15 G N -1.694 106.909 108.800 -0.329 0.000 1.834 15 G HA2 -0.065 3.865 3.960 -0.049 0.000 0.247 15 G HA3 -0.065 3.726 3.960 -0.281 0.000 0.247 15 G C -2.249 172.325 174.900 -0.544 0.000 1.691 15 G CA -0.169 44.765 45.100 -0.277 0.000 0.922 15 G HN -0.479 7.429 8.290 -0.636 0.000 0.682 16 Y N 3.248 123.526 120.300 -0.038 0.000 2.331 16 Y HA 0.230 4.714 4.550 -0.111 0.000 0.334 16 Y C -1.149 174.724 175.900 -0.044 0.000 0.960 16 Y CA -1.194 56.871 58.100 -0.060 0.000 1.130 16 Y CB 2.075 40.527 38.460 -0.014 0.000 1.164 16 Y HN 0.226 8.652 8.280 0.245 0.000 0.458 17 G N 1.801 110.621 108.800 0.033 0.000 2.321 17 G HA2 0.037 4.293 3.960 0.055 0.000 0.298 17 G HA3 0.037 4.085 3.960 0.147 0.000 0.298 17 G C -3.418 171.559 174.900 0.129 0.000 1.385 17 G CA 0.611 45.764 45.100 0.089 0.000 0.856 17 G HN 0.010 8.260 8.290 -0.066 0.000 0.584 18 V N -0.140 119.901 119.914 0.211 0.000 2.313 18 V HA 0.489 4.750 4.120 0.235 0.000 0.278 18 V C -2.081 174.157 176.094 0.240 0.000 1.017 18 V CA -2.399 60.061 62.300 0.267 0.000 0.823 18 V CB 0.970 33.024 31.823 0.384 0.000 1.010 18 V HN -0.431 7.880 8.190 0.202 0.000 0.443 19 F N 10.061 130.034 119.950 0.039 0.000 2.370 19 F HA 0.491 5.182 4.527 0.019 -0.153 0.324 19 F C -1.090 174.736 175.800 0.044 0.000 1.116 19 F CA -1.063 56.952 58.000 0.024 0.000 1.123 19 F CB 3.104 42.101 39.000 -0.005 0.000 1.238 19 F HN -0.117 8.460 8.300 0.462 0.000 0.536 20 A N -0.553 122.329 122.820 0.104 0.000 2.343 20 A HA 0.380 4.774 4.320 0.123 0.000 0.316 20 A C -2.100 175.554 177.584 0.116 0.000 1.104 20 A CA -1.437 50.658 52.037 0.097 0.000 0.768 20 A CB 2.907 21.924 19.000 0.028 0.000 1.213 20 A HN 1.044 9.064 8.150 -0.040 0.106 0.456 21 R N 2.952 123.525 120.500 0.121 0.000 3.050 21 R HA 0.142 4.512 4.340 0.097 0.028 0.275 21 R C -1.826 174.526 176.300 0.086 0.000 1.373 21 R CA -1.200 54.960 56.100 0.101 0.000 1.612 21 R CB -0.633 29.726 30.300 0.099 0.000 1.218 21 R HN 0.524 8.868 8.270 0.123 0.000 0.621 22 K N -0.503 119.947 120.400 0.083 0.000 2.659 22 K HA 0.092 4.418 4.320 0.010 0.000 0.308 22 K C -1.938 174.690 176.600 0.046 0.000 1.342 22 K CA -0.675 55.664 56.287 0.086 0.000 1.052 22 K CB 1.311 33.955 32.500 0.240 0.000 1.416 22 K HN -0.552 7.743 8.250 0.075 0.000 0.524 23 S N 1.121 116.752 115.700 -0.116 0.000 2.558 23 S HA -0.205 4.388 4.470 -0.044 -0.149 0.287 23 S C -0.923 173.480 174.600 -0.329 0.000 1.321 23 S CA 0.644 58.752 58.200 -0.152 0.000 1.048 23 S CB 0.274 63.364 63.200 -0.183 0.000 0.844 23 S HN 0.029 8.264 8.310 -0.118 0.004 0.512 24 F N 1.635 121.562 119.950 -0.039 0.000 2.978 24 F HA 0.091 4.600 4.527 -0.030 0.000 0.324 24 F C -1.422 174.345 175.800 -0.054 0.000 1.157 24 F CA -0.440 57.535 58.000 -0.043 0.000 0.879 24 F CB 3.691 42.660 39.000 -0.051 0.000 1.364 24 F HN -0.250 8.053 8.300 0.048 0.025 0.465 25 E N 1.314 121.666 120.200 0.254 0.000 2.280 25 E HA 0.115 4.498 4.350 0.054 0.000 0.261 25 E C -0.673 175.932 176.600 0.007 0.000 1.088 25 E CA -0.683 55.769 56.400 0.087 0.000 0.915 25 E CB 1.772 31.522 29.700 0.083 0.000 1.141 25 E HN 0.113 8.719 8.360 0.409 0.000 0.433 26 K N -0.001 120.382 120.400 -0.029 0.000 2.367 26 K HA -0.335 3.845 4.320 -0.119 0.069 0.275 26 K C 0.267 176.779 176.600 -0.146 0.000 1.125 26 K CA 0.876 57.110 56.287 -0.088 0.000 1.133 26 K CB -1.546 30.924 32.500 -0.050 0.000 0.875 26 K HN 0.232 8.475 8.250 -0.012 0.000 0.467 27 G N 4.693 113.293 108.800 -0.334 0.000 2.500 27 G HA2 -0.218 3.095 3.960 -1.078 0.000 0.227 27 G HA3 -0.218 3.612 3.960 -0.217 0.000 0.227 27 G C -2.015 172.492 174.900 -0.655 0.000 1.157 27 G CA -0.211 44.547 45.100 -0.569 0.000 0.945 27 G HN 0.448 8.527 8.290 -0.352 0.000 0.518 28 E N -0.654 119.152 120.200 -0.657 0.000 2.561 28 E HA 0.396 4.492 4.350 -0.424 0.000 0.254 28 E C -1.532 174.843 176.600 -0.375 0.000 1.213 28 E CA -1.881 54.257 56.400 -0.438 0.000 0.995 28 E CB 3.338 32.884 29.700 -0.256 0.000 1.233 28 E HN -0.525 7.453 8.360 -0.636 0.000 0.556 29 L N 0.023 121.155 121.223 -0.151 0.000 2.470 29 L HA 0.651 5.289 4.340 0.115 -0.229 0.268 29 L C -2.051 174.829 176.870 0.016 0.000 0.964 29 L CA -1.215 53.639 54.840 0.025 0.000 0.839 29 L CB 2.968 45.076 42.059 0.083 0.000 1.276 29 L HN 0.169 8.296 8.230 -0.171 0.000 0.403 30 V N 4.551 124.493 119.914 0.045 0.000 3.096 30 V HA 0.241 4.385 4.120 0.040 0.000 0.319 30 V C -2.037 174.086 176.094 0.048 0.000 1.103 30 V CA -2.294 60.032 62.300 0.044 0.000 1.016 30 V CB 3.458 35.309 31.823 0.046 0.000 1.090 30 V HN 0.418 8.524 8.190 0.075 0.129 0.449 31 E N -1.689 118.537 120.200 0.043 0.000 2.367 31 E HA 0.350 4.715 4.350 0.024 0.000 0.273 31 E C -1.341 175.272 176.600 0.021 0.000 0.903 31 E CA -1.343 55.074 56.400 0.028 0.000 0.764 31 E CB 2.561 32.276 29.700 0.025 0.000 1.252 31 E HN 0.065 8.457 8.360 0.052 0.000 0.446 32 E N 0.341 120.538 120.200 -0.005 0.000 2.164 32 E HA 0.084 4.447 4.350 0.021 0.000 0.240 32 E C -1.964 174.620 176.600 -0.027 0.000 1.335 32 E CA -0.540 55.842 56.400 -0.030 0.000 0.935 32 E CB 2.563 32.162 29.700 -0.169 0.000 1.711 32 E HN -0.060 8.297 8.360 -0.004 0.000 0.510 33 C N -1.381 117.896 119.300 -0.037 0.000 2.616 33 C HA 0.143 4.603 4.460 -0.000 0.000 0.243 33 C C -1.802 173.208 174.990 0.033 0.000 1.108 33 C CA 0.263 59.284 59.018 0.005 0.000 0.879 33 C CB 0.312 28.068 27.740 0.027 0.000 1.791 33 C HN 0.187 8.368 8.230 -0.082 0.000 0.716 34 L N 1.455 122.676 121.223 -0.002 0.000 2.685 34 L HA 0.164 4.567 4.340 0.104 0.000 0.297 34 L C -2.159 174.769 176.870 0.096 0.000 1.367 34 L CA 0.634 55.527 54.840 0.089 0.000 0.703 34 L CB 0.720 42.940 42.059 0.268 0.000 1.039 34 L HN -0.216 7.962 8.230 -0.087 0.000 0.529 35 C N -0.634 118.721 119.300 0.092 0.000 2.880 35 C HA 0.387 4.952 4.460 0.176 0.000 0.320 35 C C -2.227 172.863 174.990 0.166 0.000 1.176 35 C CA -0.864 58.240 59.018 0.142 0.000 1.390 35 C CB 3.648 31.463 27.740 0.126 0.000 1.846 35 C HN -0.093 8.182 8.230 0.074 0.000 0.478 36 I N 5.772 126.479 120.570 0.229 0.000 2.623 36 I HA 0.271 4.594 4.170 0.255 0.000 0.275 36 I C -1.871 174.549 176.117 0.506 0.000 1.108 36 I CA -0.544 60.950 61.300 0.323 0.000 1.120 36 I CB 0.819 39.013 38.000 0.323 0.000 1.249 36 I HN 0.050 8.401 8.210 0.235 0.000 0.500 37 V N 7.002 127.137 119.914 0.368 0.000 2.630 37 V HA 0.126 4.624 4.120 0.630 0.000 0.305 37 V C -0.918 175.283 176.094 0.179 0.000 1.046 37 V CA -0.338 62.203 62.300 0.401 0.000 0.934 37 V CB 2.135 34.066 31.823 0.179 0.000 1.003 37 V HN 0.192 8.517 8.190 0.225 0.000 0.451 38 R N 2.124 122.704 120.500 0.134 0.000 3.142 38 R HA 0.368 4.553 4.340 -0.258 0.000 0.260 38 R C -2.503 173.764 176.300 -0.055 0.000 1.129 38 R CA -1.952 53.920 56.100 -0.381 0.000 0.976 38 R CB 3.556 32.947 30.300 -1.515 0.000 1.396 38 R HN 0.382 9.001 8.270 0.581 0.000 0.434 39 H N 0.023 118.964 119.070 -0.215 0.000 2.852 39 H HA 0.387 4.991 4.556 0.080 0.000 0.274 39 H C -1.633 173.690 175.328 -0.008 0.000 1.321 39 H CA -0.633 55.403 56.048 -0.021 0.000 1.582 39 H CB -0.509 29.240 29.762 -0.021 0.000 1.699 39 H HN 0.174 8.333 8.280 -0.203 0.000 0.546 40 N N 3.105 121.956 118.700 0.251 0.000 3.521 40 N HA -0.066 4.682 4.740 0.012 0.000 0.228 40 N C -0.727 174.918 175.510 0.225 0.000 1.328 40 N CA -0.131 52.991 53.050 0.120 0.000 0.907 40 N CB 1.659 40.166 38.487 0.033 0.000 1.487 40 N HN -0.326 8.296 8.380 0.404 0.000 0.503 41 D N -0.095 120.391 120.400 0.143 0.000 2.103 41 D HA -0.221 4.510 4.640 0.152 0.000 0.199 41 D C 0.859 177.256 176.300 0.161 0.000 0.978 41 D CA 2.835 56.919 54.000 0.140 0.000 0.829 41 D CB 0.225 41.074 40.800 0.082 0.000 0.981 41 D HN 0.421 8.841 8.370 0.083 0.000 0.464 42 D N -0.903 119.585 120.400 0.147 0.000 2.271 42 D HA -0.255 4.455 4.640 0.117 0.000 0.207 42 D C 1.641 178.104 176.300 0.272 0.000 0.983 42 D CA 2.965 57.059 54.000 0.158 0.000 0.878 42 D CB -0.414 40.460 40.800 0.123 0.000 0.920 42 D HN 0.258 8.696 8.370 0.114 0.000 0.479 43 W N -0.427 120.899 121.300 0.043 0.000 2.352 43 W HA -0.294 4.397 4.660 0.052 0.000 0.322 43 W C 1.799 178.351 176.519 0.055 0.000 1.208 43 W CA 2.236 59.614 57.345 0.055 0.000 1.286 43 W CB 0.057 29.561 29.460 0.074 0.000 1.167 43 W HN -0.892 7.373 8.180 0.401 0.156 0.469 44 G N -3.280 105.582 108.800 0.102 0.000 2.517 44 G HA2 -0.467 3.366 3.960 -0.212 0.000 0.222 44 G HA3 -0.467 3.490 3.960 -0.005 0.000 0.222 44 G C 0.569 175.430 174.900 -0.065 0.000 1.109 44 G CA 2.201 47.259 45.100 -0.071 0.000 0.746 44 G HN -0.212 8.235 8.290 0.261 0.000 0.576 45 T N 0.528 115.089 114.554 0.012 0.000 3.051 45 T HA -0.106 4.234 4.350 -0.016 0.000 0.255 45 T C 0.270 174.975 174.700 0.008 0.000 1.085 45 T CA 1.526 63.631 62.100 0.008 0.000 1.109 45 T CB 0.340 69.232 68.868 0.041 0.000 0.921 45 T HN -0.712 7.442 8.240 0.077 0.133 0.488 46 A N 2.128 124.972 122.820 0.041 0.000 1.901 46 A HA 0.059 4.422 4.320 0.072 0.000 0.210 46 A C 0.507 178.052 177.584 -0.066 0.000 1.208 46 A CA 1.663 53.746 52.037 0.076 0.000 0.644 46 A CB 0.554 19.728 19.000 0.290 0.000 0.863 46 A HN 0.100 8.152 8.150 0.082 0.148 0.454 47 L N -5.877 115.124 121.223 -0.370 0.000 2.672 47 L HA 0.079 4.229 4.340 -0.318 0.000 0.236 47 L C -0.480 176.190 176.870 -0.333 0.000 1.186 47 L CA -0.145 54.351 54.840 -0.572 0.000 0.977 47 L CB -0.416 40.638 42.059 -1.674 0.000 1.203 47 L HN -0.099 7.743 8.230 -0.459 0.113 0.448 48 E N -0.060 120.016 120.200 -0.206 0.000 2.786 48 E HA -0.353 3.902 4.350 -0.158 0.000 0.229 48 E C -1.383 175.148 176.600 -0.115 0.000 1.181 48 E CA 1.666 57.980 56.400 -0.144 0.000 0.945 48 E CB -1.685 27.959 29.700 -0.094 0.000 1.004 48 E HN -0.091 8.063 8.360 -0.171 0.104 0.515 49 D N 2.673 123.007 120.400 -0.111 0.000 2.805 49 D HA 0.170 4.717 4.640 -0.155 0.000 0.119 49 D C -0.299 175.892 176.300 -0.182 0.000 1.340 49 D CA 0.469 54.424 54.000 -0.075 0.000 1.526 49 D CB 1.909 42.794 40.800 0.140 0.000 1.924 49 D HN -0.141 8.154 8.370 -0.125 0.000 0.210 50 Y N 0.695 121.006 120.300 0.019 0.000 2.849 50 Y HA 0.172 4.752 4.550 0.049 0.000 0.356 50 Y C -0.675 175.288 175.900 0.106 0.000 1.236 50 Y CA -1.541 56.602 58.100 0.072 0.000 1.508 50 Y CB -1.369 37.164 38.460 0.121 0.000 1.619 50 Y HN -0.326 8.283 8.280 0.547 0.000 0.513 51 L N 1.729 123.016 121.223 0.106 0.000 2.514 51 L HA -0.068 4.515 4.340 0.061 -0.207 0.280 51 L C 0.220 177.188 176.870 0.165 0.000 1.223 51 L CA 0.148 55.032 54.840 0.073 0.000 0.864 51 L CB -0.770 41.261 42.059 -0.046 0.000 1.118 51 L HN -0.393 7.786 8.230 0.003 0.053 0.494 52 F N 5.905 125.895 119.950 0.066 0.000 2.949 52 F HA 0.192 4.765 4.527 0.077 0.000 0.376 52 F C -1.653 174.189 175.800 0.071 0.000 1.205 52 F CA -0.203 57.846 58.000 0.082 0.000 1.155 52 F CB 2.107 41.175 39.000 0.114 0.000 1.495 52 F HN 0.729 9.058 8.300 0.257 0.126 0.551 53 S N 5.367 121.139 115.700 0.120 0.000 2.568 53 S HA 0.490 5.204 4.470 0.202 -0.122 0.302 53 S C -1.108 173.550 174.600 0.097 0.000 1.082 53 S CA -1.577 56.707 58.200 0.140 0.000 1.009 53 S CB 1.720 64.973 63.200 0.089 0.000 1.069 53 S HN 0.124 8.402 8.310 -0.054 0.000 0.500 54 R N 3.657 124.220 120.500 0.104 0.000 2.539 54 R HA 0.195 4.568 4.340 0.056 0.000 0.295 54 R C -0.674 175.653 176.300 0.045 0.000 1.138 54 R CA -0.026 56.120 56.100 0.077 0.000 0.936 54 R CB 1.688 32.061 30.300 0.123 0.000 1.182 54 R HN 0.538 8.767 8.270 0.104 0.104 0.459 55 K N 5.722 126.145 120.400 0.037 0.000 11.208 55 K HA -0.462 3.879 4.320 0.035 0.000 0.528 55 K C -0.449 176.172 176.600 0.035 0.000 0.393 55 K CA 2.507 58.813 56.287 0.032 0.000 1.921 55 K CB -1.297 31.215 32.500 0.020 0.000 0.787 55 K HN 0.804 9.076 8.250 0.036 0.000 1.252 56 N N -3.044 115.652 118.700 -0.007 0.000 2.445 56 N HA -0.015 4.765 4.740 0.067 0.000 0.204 56 N C 0.100 175.483 175.510 -0.211 0.000 1.098 56 N CA 0.381 53.389 53.050 -0.069 0.000 0.859 56 N CB 1.638 40.051 38.487 -0.124 0.000 1.249 56 N HN 0.312 8.652 8.380 -0.024 0.026 0.462 57 M N 1.541 121.060 119.600 -0.134 0.000 2.269 57 M HA -0.114 4.260 4.480 -0.176 0.000 0.350 57 M C -1.069 175.280 176.300 0.083 0.000 1.429 57 M CA 0.525 55.783 55.300 -0.070 0.000 1.063 57 M CB -0.748 31.855 32.600 0.004 0.000 1.841 57 M HN -0.744 7.495 8.290 -0.084 0.000 0.455 58 S N 5.944 121.753 115.700 0.183 0.000 2.733 58 S HA 0.405 5.011 4.470 0.226 0.000 0.307 58 S C -2.376 172.513 174.600 0.482 0.000 1.127 58 S CA -0.431 57.965 58.200 0.326 0.000 1.097 58 S CB 0.920 64.396 63.200 0.460 0.000 1.003 58 S HN -0.076 8.324 8.310 0.149 0.000 0.477 59 A N 4.954 127.970 122.820 0.326 0.000 2.475 59 A HA 0.759 5.553 4.320 0.628 -0.097 0.281 59 A C -2.178 175.499 177.584 0.156 0.000 1.263 59 A CA -1.957 50.294 52.037 0.358 0.000 0.776 59 A CB 3.960 23.164 19.000 0.339 0.000 1.347 59 A HN 0.071 8.378 8.150 0.261 0.000 0.443 60 M N -6.201 113.498 119.600 0.165 0.000 2.520 60 M HA 0.678 5.377 4.480 0.197 -0.101 0.280 60 M C -2.174 174.263 176.300 0.229 0.000 1.232 60 M CA -0.439 54.947 55.300 0.143 0.000 0.892 60 M CB 4.631 37.194 32.600 -0.063 0.000 1.728 60 M HN -0.165 8.272 8.290 0.245 0.000 0.475 61 A N -0.847 122.150 122.820 0.296 0.000 2.726 61 A HA 0.653 5.090 4.320 0.195 0.000 0.248 61 A C -2.204 175.373 177.584 -0.012 0.000 1.249 61 A CA -2.185 49.980 52.037 0.213 0.000 0.846 61 A CB 3.847 23.031 19.000 0.306 0.000 1.391 61 A HN 0.479 8.718 8.150 0.383 0.141 0.497 62 L N -8.334 112.698 121.223 -0.318 0.000 2.332 62 L HA 0.193 3.057 4.340 -2.460 0.000 0.266 62 L C -0.575 175.960 176.870 -0.557 0.000 1.466 62 L CA 0.185 54.482 54.840 -0.904 0.000 0.697 62 L CB 0.003 41.879 42.059 -0.306 0.000 0.904 62 L HN 0.230 8.395 8.230 -0.108 0.000 0.530 63 G N -0.393 108.103 108.800 -0.505 0.000 2.617 63 G HA2 -0.315 3.499 3.960 -0.243 0.000 0.197 63 G HA3 -0.315 3.520 3.960 -0.207 0.000 0.197 63 G C -1.006 173.736 174.900 -0.264 0.000 1.017 63 G CA 0.444 45.382 45.100 -0.270 0.000 0.713 63 G HN -0.282 7.648 8.290 -0.599 0.000 0.481 64 F N 1.357 121.154 119.950 -0.256 0.000 2.656 64 F HA 0.218 4.421 4.527 -0.540 0.000 0.291 64 F C 0.533 176.010 175.800 -0.538 0.000 1.122 64 F CA 1.061 58.774 58.000 -0.479 0.000 1.427 64 F CB 0.192 39.001 39.000 -0.318 0.000 1.125 64 F HN -0.031 8.220 8.300 0.024 0.064 0.583 65 G N -0.228 108.646 108.800 0.123 0.000 2.446 65 G HA2 -0.328 4.001 3.960 0.614 0.000 0.217 65 G HA3 -0.328 3.902 3.960 0.449 0.000 0.217 65 G C 1.010 176.089 174.900 0.299 0.000 1.168 65 G CA 2.248 47.580 45.100 0.387 0.000 0.771 65 G HN 0.038 8.369 8.290 0.068 0.000 0.551 66 A N 1.107 124.002 122.820 0.125 0.000 1.969 66 A HA -0.083 4.321 4.320 0.140 0.000 0.218 66 A C 1.974 179.566 177.584 0.013 0.000 1.169 66 A CA 2.508 54.580 52.037 0.058 0.000 0.635 66 A CB -0.768 18.187 19.000 -0.076 0.000 0.810 66 A HN 0.054 8.239 8.150 0.058 0.000 0.445 67 I N -2.871 117.603 120.570 -0.160 0.000 2.567 67 I HA -0.413 3.666 4.170 0.004 0.093 0.257 67 I C 1.958 177.985 176.117 -0.150 0.000 1.184 67 I CA 3.001 64.163 61.300 -0.230 0.000 1.451 67 I CB -0.185 37.409 38.000 -0.676 0.000 1.089 67 I HN -0.582 7.368 8.210 -0.251 0.109 0.441 68 F N -1.521 118.500 119.950 0.119 0.000 2.619 68 F HA -0.003 4.522 4.527 -0.003 0.000 0.293 68 F C 1.403 177.325 175.800 0.203 0.000 1.119 68 F CA 0.066 58.053 58.000 -0.022 0.000 1.445 68 F CB -0.915 37.761 39.000 -0.540 0.000 1.119 68 F HN -0.061 7.979 8.300 -0.157 0.165 0.573 69 N N 1.973 120.971 118.700 0.496 0.000 2.036 69 N HA -0.440 4.650 4.740 0.582 0.000 0.195 69 N C 0.117 175.826 175.510 0.331 0.000 1.037 69 N CA 2.891 56.209 53.050 0.447 0.000 0.855 69 N CB 0.191 38.837 38.487 0.266 0.000 1.033 69 N HN -0.526 7.969 8.380 0.399 0.125 0.423 70 H N 1.632 120.822 119.070 0.201 0.000 3.681 70 H HA -0.143 4.497 4.556 0.139 0.000 0.242 70 H C -1.094 174.330 175.328 0.161 0.000 1.428 70 H CA 0.835 56.982 56.048 0.165 0.000 1.560 70 H CB -0.967 28.898 29.762 0.173 0.000 1.762 70 H HN -0.600 7.907 8.280 0.378 0.000 0.592 71 S N 3.690 119.559 115.700 0.281 0.000 2.423 71 S HA 0.176 4.788 4.470 0.236 0.000 0.213 71 S C -0.800 173.888 174.600 0.146 0.000 1.131 71 S CA -0.498 57.838 58.200 0.227 0.000 1.155 71 S CB 1.679 65.017 63.200 0.230 0.000 1.202 71 S HN 0.004 8.411 8.310 0.193 0.019 0.441 72 K N 2.366 122.836 120.400 0.117 0.000 2.281 72 K HA -0.146 4.206 4.320 0.053 0.000 0.203 72 K C -0.961 175.675 176.600 0.059 0.000 1.046 72 K CA 1.835 58.163 56.287 0.068 0.000 0.938 72 K CB 0.290 32.826 32.500 0.059 0.000 0.737 72 K HN 0.421 8.763 8.250 0.153 0.000 0.458 73 D N -4.367 116.066 120.400 0.055 0.000 2.639 73 D HA 0.230 4.900 4.640 0.050 0.000 0.271 73 D C -2.641 173.659 176.300 0.001 0.000 1.254 73 D CA -1.705 52.312 54.000 0.029 0.000 0.810 73 D CB 2.400 43.198 40.800 -0.003 0.000 1.351 73 D HN -0.679 7.684 8.370 0.066 0.046 0.427 74 P HA 0.050 4.461 4.420 -0.016 0.000 0.267 74 P C -0.715 176.414 177.300 -0.286 0.000 1.328 74 P CA 0.081 63.109 63.100 -0.119 0.000 0.990 74 P CB -0.264 31.374 31.700 -0.102 0.000 1.168 75 N N 5.148 123.751 118.700 -0.161 0.000 2.171 75 N HA -0.243 4.385 4.740 -0.187 0.000 0.184 75 N C -1.561 173.828 175.510 -0.202 0.000 1.021 75 N CA 2.299 55.246 53.050 -0.171 0.000 0.854 75 N CB 1.327 39.755 38.487 -0.098 0.000 0.994 75 N HN 0.036 8.368 8.380 -0.081 0.000 0.426 76 A N -6.164 116.571 122.820 -0.142 0.000 2.601 76 A HA 0.133 4.392 4.320 -0.101 0.000 0.291 76 A C -2.827 174.790 177.584 0.056 0.000 1.075 76 A CA -0.469 51.528 52.037 -0.068 0.000 0.671 76 A CB 1.951 20.918 19.000 -0.056 0.000 1.277 76 A HN -0.962 7.123 8.150 -0.107 0.000 0.417 77 R N -1.176 119.424 120.500 0.167 0.000 2.553 77 R HA 0.377 4.885 4.340 0.279 0.000 0.263 77 R C -1.654 174.777 176.300 0.217 0.000 1.066 77 R CA -1.684 54.554 56.100 0.229 0.000 1.135 77 R CB 2.206 32.637 30.300 0.219 0.000 1.148 77 R HN 0.248 8.624 8.270 0.178 0.000 0.558 78 H N -2.113 116.927 119.070 -0.050 0.000 3.016 78 H HA 0.325 4.862 4.556 -0.032 0.000 0.362 78 H C -1.934 173.352 175.328 -0.071 0.000 1.233 78 H CA -0.864 55.137 56.048 -0.078 0.000 1.124 78 H CB 3.277 32.923 29.762 -0.192 0.000 1.850 78 H HN 0.014 8.333 8.280 0.065 0.000 0.549 79 E N 0.594 120.704 120.200 -0.150 0.000 2.759 79 E HA 0.241 4.410 4.350 -0.301 0.000 0.318 79 E C -2.604 173.952 176.600 -0.073 0.000 1.093 79 E CA -0.012 56.279 56.400 -0.181 0.000 0.762 79 E CB 2.152 31.777 29.700 -0.124 0.000 1.543 79 E HN 0.273 8.625 8.360 -0.012 0.000 0.381 80 L N 4.470 125.667 121.223 -0.043 0.000 2.417 80 L HA 0.475 4.890 4.340 -0.009 -0.080 0.259 80 L C -1.265 175.614 176.870 0.015 0.000 1.023 80 L CA -0.327 54.512 54.840 -0.002 0.000 0.901 80 L CB 0.201 42.269 42.059 0.014 0.000 1.227 80 L HN 0.250 8.445 8.230 -0.059 0.000 0.454 81 T N -1.173 113.383 114.554 0.004 0.000 2.653 81 T HA 0.357 4.731 4.350 0.039 0.000 0.306 81 T C -1.575 173.127 174.700 0.002 0.000 1.426 81 T CA -1.846 60.264 62.100 0.017 0.000 1.008 81 T CB 1.536 70.412 68.868 0.013 0.000 1.692 81 T HN 0.070 8.304 8.240 -0.010 0.000 0.483 82 A N 0.397 123.218 122.820 0.000 0.000 2.211 82 A HA 0.420 4.734 4.320 -0.009 0.000 0.208 82 A C 0.408 177.977 177.584 -0.025 0.000 1.250 82 A CA 0.276 52.307 52.037 -0.009 0.000 0.935 82 A CB 0.188 19.189 19.000 0.002 0.000 0.982 82 A HN 0.282 8.436 8.150 0.006 0.000 0.490 83 G N 0.250 109.027 108.800 -0.038 0.000 2.535 83 G HA2 0.036 3.964 3.960 -0.052 0.000 0.210 83 G HA3 0.036 3.946 3.960 -0.083 0.000 0.210 83 G C -0.338 174.528 174.900 -0.058 0.000 1.593 83 G CA -0.117 44.947 45.100 -0.059 0.000 0.948 83 G HN -0.160 8.110 8.290 -0.034 0.000 0.476 84 L N -0.914 120.268 121.223 -0.069 0.000 2.855 84 L HA 0.177 4.490 4.340 -0.045 0.000 0.204 84 L C -0.393 176.449 176.870 -0.046 0.000 1.206 84 L CA -0.680 54.129 54.840 -0.052 0.000 0.942 84 L CB 1.002 43.029 42.059 -0.053 0.000 1.832 84 L HN -0.040 8.135 8.230 -0.092 0.000 0.522 85 K N -5.914 114.465 120.400 -0.036 0.000 1.957 85 K HA -0.415 4.041 4.320 -0.057 -0.170 0.155 85 K C -0.106 176.463 176.600 -0.052 0.000 1.342 85 K CA 1.644 57.895 56.287 -0.059 0.000 0.382 85 K CB -0.908 31.536 32.500 -0.093 0.000 0.664 85 K HN 0.160 8.401 8.250 -0.014 0.000 0.799 86 R N -3.208 117.256 120.500 -0.060 0.000 3.921 86 R HA 0.064 4.381 4.340 -0.037 0.000 0.255 86 R C -2.056 174.223 176.300 -0.036 0.000 0.937 86 R CA 0.138 56.211 56.100 -0.045 0.000 0.749 86 R CB 1.911 32.182 30.300 -0.050 0.000 1.816 86 R HN -0.058 8.168 8.270 -0.073 0.000 0.395 87 M N 0.482 120.066 119.600 -0.027 0.000 3.114 87 M HA 0.444 4.977 4.480 -0.013 -0.060 0.386 87 M C -1.205 175.091 176.300 -0.007 0.000 1.417 87 M CA -1.071 54.220 55.300 -0.015 0.000 0.785 87 M CB -0.492 32.102 32.600 -0.010 0.000 1.413 87 M HN 0.382 8.655 8.290 -0.029 0.000 0.498 88 R N -2.672 117.824 120.500 -0.007 0.000 2.781 88 R HA 0.419 4.773 4.340 0.023 0.000 0.269 88 R C -2.572 173.752 176.300 0.041 0.000 1.025 88 R CA -1.727 54.384 56.100 0.018 0.000 0.914 88 R CB 5.055 35.362 30.300 0.012 0.000 1.236 88 R HN 0.059 8.316 8.270 -0.021 0.000 0.465 89 I N -2.325 118.295 120.570 0.085 0.000 2.608 89 I HA 0.176 4.417 4.170 0.118 0.000 0.295 89 I C -2.218 174.040 176.117 0.235 0.000 1.049 89 I CA -0.662 60.714 61.300 0.126 0.000 1.063 89 I CB 3.930 41.982 38.000 0.088 0.000 1.248 89 I HN -0.057 8.205 8.210 0.086 0.000 0.424 90 F N 7.224 127.178 119.950 0.008 0.000 2.532 90 F HA 0.619 5.327 4.527 -0.008 -0.185 0.321 90 F C -1.579 174.227 175.800 0.010 0.000 1.089 90 F CA -2.564 55.440 58.000 0.006 0.000 0.926 90 F CB 4.890 43.900 39.000 0.016 0.000 1.168 90 F HN 0.107 8.571 8.300 0.274 0.000 0.459 91 T N 7.526 121.806 114.554 -0.458 0.000 2.963 91 T HA 0.374 4.629 4.350 -0.158 0.000 0.343 91 T C -0.164 174.311 174.700 -0.376 0.000 1.146 91 T CA -1.497 60.422 62.100 -0.301 0.000 1.016 91 T CB 0.444 69.169 68.868 -0.238 0.000 1.046 91 T HN 0.200 7.818 8.240 -0.869 0.101 0.496 92 I N -0.809 119.642 120.570 -0.199 0.000 3.083 92 I HA -0.081 3.998 4.170 -0.152 0.000 0.273 92 I C -0.947 175.095 176.117 -0.125 0.000 1.297 92 I CA 0.251 61.482 61.300 -0.115 0.000 1.452 92 I CB -0.372 37.667 38.000 0.066 0.000 1.078 92 I HN 0.276 8.424 8.210 -0.103 0.000 0.484 93 K N 0.520 120.829 120.400 -0.151 0.000 2.221 93 K HA 0.311 4.575 4.320 -0.093 0.000 0.258 93 K C -2.656 173.886 176.600 -0.096 0.000 0.944 93 K CA -2.882 53.335 56.287 -0.116 0.000 0.823 93 K CB 1.713 34.133 32.500 -0.133 0.000 1.113 93 K HN -0.440 7.629 8.250 -0.175 0.076 0.431 94 P HA -0.201 4.233 4.420 -0.005 -0.018 0.265 94 P C -1.357 175.928 177.300 -0.024 0.000 1.187 94 P CA -0.076 63.009 63.100 -0.024 0.000 0.766 94 P CB 0.298 31.989 31.700 -0.015 0.000 0.820 95 I N 0.460 121.041 120.570 0.018 0.000 2.677 95 I HA 0.009 4.333 4.170 -0.030 -0.172 0.305 95 I C 1.152 177.262 176.117 -0.012 0.000 0.988 95 I CA -2.172 59.133 61.300 0.008 0.000 1.260 95 I CB 0.930 38.981 38.000 0.084 0.000 1.410 95 I HN -0.173 8.019 8.210 0.073 0.062 0.523 96 A N 4.560 127.365 122.820 -0.025 0.000 2.985 96 A HA 0.181 4.481 4.320 -0.035 0.000 0.303 96 A C -0.741 176.835 177.584 -0.013 0.000 1.048 96 A CA -1.064 50.957 52.037 -0.027 0.000 1.016 96 A CB -0.001 18.982 19.000 -0.029 0.000 1.118 96 A HN 0.261 8.390 8.150 -0.034 0.000 0.529 97 I N -3.424 117.139 120.570 -0.012 0.000 5.273 97 I HA -0.420 3.821 4.170 0.012 -0.064 0.127 97 I C -1.045 175.099 176.117 0.045 0.000 1.438 97 I CA 0.448 61.750 61.300 0.004 0.000 2.623 97 I CB -0.744 37.239 38.000 -0.028 0.000 2.553 97 I HN -0.017 8.202 8.210 -0.020 -0.021 0.319 98 G N -4.072 104.768 108.800 0.067 0.000 3.198 98 G HA2 -0.121 4.039 3.960 0.235 0.000 0.228 98 G HA3 -0.121 3.929 3.960 0.150 0.000 0.228 98 G C -1.989 172.998 174.900 0.144 0.000 1.499 98 G CA -0.278 44.921 45.100 0.164 0.000 1.104 98 G HN -0.704 7.579 8.290 0.036 0.029 0.563 99 E N -0.618 119.543 120.200 -0.065 0.000 2.243 99 E HA 0.227 4.411 4.350 -0.277 0.000 0.260 99 E C -1.900 174.117 176.600 -0.972 0.000 0.985 99 E CA -2.148 54.044 56.400 -0.346 0.000 0.858 99 E CB 2.771 32.351 29.700 -0.199 0.000 1.210 99 E HN -0.434 7.904 8.360 -0.036 0.000 0.411 100 E N -0.402 119.106 120.200 -1.154 0.000 2.248 100 E HA 0.104 3.376 4.350 -1.798 0.000 0.272 100 E C -1.070 175.260 176.600 -0.449 0.000 1.008 100 E CA -1.130 54.514 56.400 -1.260 0.000 0.856 100 E CB 1.719 30.827 29.700 -0.987 0.000 1.120 100 E HN 0.180 8.095 8.360 -0.742 0.000 0.397 101 I N 0.827 121.262 120.570 -0.225 0.000 2.785 101 I HA 0.427 4.540 4.170 -0.096 0.000 0.302 101 I C -0.966 175.194 176.117 0.071 0.000 1.069 101 I CA -1.377 59.887 61.300 -0.061 0.000 1.045 101 I CB 3.455 41.448 38.000 -0.012 0.000 1.236 101 I HN 0.575 8.567 8.210 -0.188 0.106 0.429 102 T N -1.378 113.213 114.554 0.062 0.000 2.544 102 T HA 0.268 4.849 4.350 0.385 0.000 0.244 102 T C -1.570 173.052 174.700 -0.130 0.000 0.829 102 T CA -2.256 59.920 62.100 0.127 0.000 1.210 102 T CB 1.700 70.626 68.868 0.096 0.000 1.487 102 T HN -0.050 8.187 8.240 -0.006 0.000 0.488 103 I N -7.972 112.403 120.570 -0.325 0.000 3.486 103 I HA 0.476 4.722 4.170 -0.260 -0.232 0.316 103 I C -1.611 174.392 176.117 -0.191 0.000 1.230 103 I CA -2.270 58.729 61.300 -0.502 0.000 0.948 103 I CB 3.679 40.742 38.000 -1.561 0.000 1.340 103 I HN -0.261 7.816 8.210 -0.220 0.000 0.474 104 S N -1.615 114.073 115.700 -0.020 0.000 3.312 104 S HA -0.371 4.223 4.470 0.206 0.000 0.667 104 S C -2.234 172.510 174.600 0.240 0.000 0.777 104 S CA 0.533 58.828 58.200 0.158 0.000 1.365 104 S CB 0.433 63.743 63.200 0.184 0.000 1.146 104 S HN 0.016 8.362 8.310 0.059 0.000 0.726 105 Y N 6.079 126.404 120.300 0.042 0.000 2.713 105 Y HA 0.144 4.714 4.550 0.033 0.000 0.276 105 Y C -0.518 175.382 175.900 0.001 0.000 1.047 105 Y CA -0.789 57.326 58.100 0.025 0.000 1.215 105 Y CB 0.064 38.538 38.460 0.024 0.000 1.134 105 Y HN 0.149 8.537 8.280 0.179 0.000 0.577 106 G N 5.907 114.614 108.800 -0.155 0.000 2.622 106 G HA2 -0.539 3.334 3.960 -0.145 0.000 0.307 106 G HA3 -0.539 3.199 3.960 -0.370 0.000 0.307 106 G C -1.297 173.445 174.900 -0.264 0.000 1.226 106 G CA 0.832 45.782 45.100 -0.250 0.000 0.997 106 G HN 0.032 8.319 8.290 -0.005 0.000 0.551 107 D N 0.235 120.440 120.400 -0.325 0.000 2.769 107 D HA -0.010 4.395 4.640 -0.392 0.000 0.155 107 D C -1.558 174.523 176.300 -0.365 0.000 1.479 107 D CA 0.233 53.998 54.000 -0.391 0.000 1.511 107 D CB 0.903 41.462 40.800 -0.402 0.000 1.634 107 D HN 0.005 8.170 8.370 -0.341 0.000 0.282 108 D N -0.842 119.429 120.400 -0.215 0.000 2.927 108 D HA -0.334 4.394 4.640 0.147 0.000 0.236 108 D C -1.042 175.312 176.300 0.090 0.000 1.163 108 D CA 0.401 54.408 54.000 0.010 0.000 0.801 108 D CB -0.935 39.839 40.800 -0.044 0.000 0.975 108 D HN -0.223 8.043 8.370 -0.172 0.000 0.413 109 Y N -1.092 119.287 120.300 0.133 0.000 2.802 109 Y HA -0.290 4.254 4.550 -0.011 0.000 0.351 109 Y C 0.659 176.595 175.900 0.061 0.000 1.237 109 Y CA 1.268 59.377 58.100 0.014 0.000 1.599 109 Y CB -0.014 38.373 38.460 -0.121 0.000 1.214 109 Y HN -0.226 8.168 8.280 0.191 0.000 0.520 110 W N 3.059 124.382 121.300 0.038 0.000 2.929 110 W HA 0.136 4.803 4.660 0.012 0.000 0.363 110 W C -2.169 174.290 176.519 -0.100 0.000 1.168 110 W CA -0.730 56.612 57.345 -0.005 0.000 1.163 110 W CB 2.406 31.873 29.460 0.012 0.000 1.455 110 W HN 0.105 8.389 8.180 0.173 0.000 0.568 111 L N -2.655 118.714 121.223 0.244 0.000 2.598 111 L HA 0.612 4.784 4.340 -0.280 0.000 0.246 111 L C -1.322 175.594 176.870 0.077 0.000 1.124 111 L CA -0.043 54.775 54.840 -0.038 0.000 1.019 111 L CB 1.802 43.798 42.059 -0.105 0.000 1.583 111 L HN -0.232 8.302 8.230 0.506 0.000 0.386 112 S N -2.597 113.116 115.700 0.022 0.000 2.762 112 S HA -0.086 4.449 4.470 0.108 0.000 0.217 112 S C -1.355 173.294 174.600 0.082 0.000 0.752 112 S CA -0.118 58.145 58.200 0.105 0.000 1.029 112 S CB 1.122 64.439 63.200 0.194 0.000 1.502 112 S HN 0.053 8.316 8.310 -0.079 0.000 0.510 113 R N 0.881 121.400 120.500 0.032 0.000 2.555 113 R HA -0.136 4.207 4.340 0.006 0.000 0.307 113 R C -2.321 174.013 176.300 0.056 0.000 1.019 113 R CA 0.009 56.126 56.100 0.028 0.000 0.859 113 R CB -0.979 29.340 30.300 0.033 0.000 2.370 113 R HN 0.000 8.270 8.270 -0.000 0.000 0.504 114 P HA -0.045 4.482 4.420 0.179 0.000 0.269 114 P C -0.158 177.163 177.300 0.034 0.000 1.209 114 P CA -0.009 63.157 63.100 0.109 0.000 0.776 114 P CB 0.540 32.318 31.700 0.130 0.000 0.876 115 R N 2.563 123.058 120.500 -0.009 0.000 2.644 115 R HA 0.272 4.605 4.340 -0.012 0.000 0.271 115 R C -0.739 175.510 176.300 -0.084 0.000 1.687 115 R CA -0.318 55.762 56.100 -0.035 0.000 1.655 115 R CB 0.372 30.654 30.300 -0.030 0.000 1.285 115 R HN 0.475 8.727 8.270 -0.029 0.000 0.643 116 L N 4.626 125.812 121.223 -0.061 0.000 2.382 116 L HA 0.073 4.326 4.340 -0.145 0.000 0.259 116 L C -0.498 176.360 176.870 -0.021 0.000 1.291 116 L CA -0.379 54.418 54.840 -0.071 0.000 1.176 116 L CB -0.090 41.950 42.059 -0.032 0.000 1.373 116 L HN 0.184 8.397 8.230 -0.029 0.000 0.426 117 T N 1.280 115.828 114.554 -0.009 0.000 2.972 117 T HA -0.310 4.056 4.350 0.027 0.000 0.245 117 T C 0.541 175.273 174.700 0.053 0.000 0.977 117 T CA 1.198 63.320 62.100 0.036 0.000 1.266 117 T CB -0.331 68.579 68.868 0.071 0.000 0.985 117 T HN 0.240 8.421 8.240 -0.043 0.034 0.605 118 Q N 4.153 123.976 119.800 0.038 0.000 1.920 118 Q HA -0.593 3.766 4.340 0.033 0.000 0.239 118 Q C -1.561 174.471 176.000 0.055 0.000 2.739 118 Q CA 3.643 59.471 55.803 0.042 0.000 0.504 118 Q CB -0.767 27.999 28.738 0.047 0.000 0.891 118 Q HN 0.643 8.921 8.270 0.027 0.008 0.524 119 N N 0.000 118.748 118.700 0.079 0.000 1.763 119 N HA 0.000 4.803 4.740 0.104 0.000 0.220 119 N CA 0.000 53.111 53.050 0.102 0.000 0.885 119 N CB 0.000 38.534 38.487 0.078 0.000 1.341 119 N HN 0.000 8.417 8.380 0.084 0.013 0.667