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_A 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 -4.215 115.748 119.950 0.023 0.000 2.669 2 F HA 0.371 4.920 4.527 0.037 0.000 0.315 2 F C -2.526 173.295 175.800 0.034 0.000 1.109 2 F CA -0.250 57.766 58.000 0.026 0.000 1.028 2 F CB 1.634 40.637 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 2.532 121.278 118.700 0.078 0.000 2.277 3 N HA 0.236 4.932 4.740 -0.074 0.000 0.286 3 N C 0.133 175.705 175.510 0.103 0.000 1.140 3 N CA -0.356 52.700 53.050 0.011 0.000 0.799 3 N CB 3.548 42.021 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 1.845 122.301 120.400 0.093 0.000 2.239 4 D HA -0.283 4.426 4.640 0.116 0.000 0.202 4 D C 0.599 176.954 176.300 0.092 0.000 0.993 4 D CA 2.494 56.553 54.000 0.098 0.000 0.874 4 D CB -0.351 40.495 40.800 0.076 0.000 0.922 4 D HN 0.450 8.860 8.370 0.066 0.000 0.464 5 R N -1.883 118.663 120.500 0.077 0.000 2.062 5 R HA -0.220 4.169 4.340 0.082 0.000 0.231 5 R C -0.338 176.018 176.300 0.094 0.000 1.136 5 R CA 2.290 58.436 56.100 0.078 0.000 0.948 5 R CB 0.689 31.022 30.300 0.056 0.000 0.845 5 R HN -0.458 7.812 8.270 0.062 0.037 0.430 6 V N -10.526 109.450 119.914 0.103 0.000 3.147 6 V HA 0.199 4.397 4.120 0.129 0.000 0.299 6 V C -2.339 173.846 176.094 0.153 0.000 1.302 6 V CA -1.159 61.217 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 -0.708 7.539 8.190 0.095 0.000 0.437 7 I N 3.593 124.267 120.570 0.174 0.000 2.315 7 I HA 0.334 4.625 4.170 0.202 0.000 0.291 7 I C -2.067 174.155 176.117 0.174 0.000 1.006 7 I CA -2.189 59.217 61.300 0.177 0.000 1.265 7 I CB 1.227 39.309 38.000 0.136 0.000 1.387 7 I HN -0.182 8.139 8.210 0.185 0.000 0.475 8 V N 8.420 128.430 119.914 0.161 0.000 2.509 8 V HA -0.029 4.195 4.120 0.174 0.000 0.284 8 V C -0.996 175.094 176.094 -0.005 0.000 1.047 8 V CA -0.023 62.352 62.300 0.125 0.000 0.952 8 V CB 0.723 32.650 31.823 0.174 0.000 0.988 8 V HN 0.402 8.699 8.190 0.177 0.000 0.469 9 K N 7.102 127.445 120.400 -0.094 0.000 2.530 9 K HA 0.298 4.520 4.320 -0.165 0.000 0.230 9 K C -0.856 175.568 176.600 -0.293 0.000 1.002 9 K CA -0.934 55.242 56.287 -0.185 0.000 1.014 9 K CB -0.022 32.369 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 0.945 121.161 120.400 -0.307 0.000 2.399 10 K HA 0.144 4.255 4.320 -0.348 0.000 0.196 10 K C -0.419 176.084 176.600 -0.162 0.000 1.103 10 K CA 0.180 56.271 56.287 -0.327 0.000 0.986 10 K CB 0.780 33.013 32.500 -0.445 0.000 0.952 10 K HN -0.095 8.013 8.250 -0.238 0.000 0.541 11 S N 2.561 118.163 115.700 -0.164 0.000 2.528 11 S HA 0.161 4.598 4.470 -0.055 0.000 0.277 11 S C -1.360 173.136 174.600 -0.172 0.000 1.297 11 S CA -0.939 57.195 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 7.872 8.310 -0.179 0.000 0.492 12 P HA 0.003 4.339 4.420 -0.140 0.000 0.262 12 P C -1.433 175.760 177.300 -0.178 0.000 1.182 12 P CA 0.503 63.580 63.100 -0.038 0.000 0.761 12 P CB 0.365 32.154 31.700 0.148 0.000 0.795 13 L N -1.213 119.820 121.223 -0.316 0.000 3.474 13 L HA 0.224 4.491 4.340 -0.123 0.000 0.376 13 L C -0.670 176.071 176.870 -0.214 0.000 1.298 13 L CA -0.565 54.146 54.840 -0.214 0.000 1.019 13 L CB -0.831 41.090 42.059 -0.230 0.000 1.289 13 L HN -0.326 7.570 8.230 -0.558 0.000 0.578 14 G N -0.747 107.950 108.800 -0.172 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 45.342 45.100 -0.066 0.000 1.003 14 G HN 0.131 8.343 8.290 -0.129 0.000 0.503 15 G N -1.695 106.908 108.800 -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 -2.250 172.324 174.900 -0.543 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 -0.637 0.000 0.682 16 Y N 3.247 123.524 120.300 -0.038 0.000 2.331 16 Y HA 0.230 4.714 4.550 -0.111 0.000 0.334 16 Y C -1.147 174.726 175.900 -0.044 0.000 0.960 16 Y CA -1.194 56.870 58.100 -0.060 0.000 1.130 16 Y CB 2.075 40.526 38.460 -0.014 0.000 1.164 16 Y HN 0.226 8.652 8.280 0.244 0.000 0.458 17 G N 1.799 110.619 108.800 0.033 0.000 2.321 17 G HA2 0.038 4.294 3.960 0.055 0.000 0.298 17 G HA3 0.038 4.087 3.960 0.147 0.000 0.298 17 G C -3.424 171.554 174.900 0.130 0.000 1.385 17 G CA 0.612 45.766 45.100 0.089 0.000 0.856 17 G HN 0.019 8.269 8.290 -0.066 0.000 0.584 18 V N -0.189 119.852 119.914 0.211 0.000 2.313 18 V HA 0.490 4.752 4.120 0.235 0.000 0.278 18 V C -2.094 174.145 176.094 0.240 0.000 1.017 18 V CA -2.397 60.063 62.300 0.267 0.000 0.823 18 V CB 1.028 33.081 31.823 0.384 0.000 1.010 18 V HN -0.429 7.882 8.190 0.202 0.000 0.443 19 F N 10.067 130.040 119.950 0.039 0.000 2.370 19 F HA 0.500 5.190 4.527 0.019 -0.152 0.324 19 F C -1.107 174.720 175.800 0.044 0.000 1.116 19 F CA -1.134 56.881 58.000 0.024 0.000 1.123 19 F CB 3.185 42.182 39.000 -0.005 0.000 1.238 19 F HN -0.114 8.463 8.300 0.462 0.000 0.536 20 A N -0.530 122.353 122.820 0.104 0.000 2.343 20 A HA 0.382 4.776 4.320 0.123 0.000 0.316 20 A C -2.098 175.555 177.584 0.116 0.000 1.104 20 A CA -1.440 50.656 52.037 0.097 0.000 0.768 20 A CB 2.904 21.921 19.000 0.028 0.000 1.213 20 A HN 1.048 9.068 8.150 -0.040 0.106 0.456 21 R N 2.969 123.541 120.500 0.121 0.000 3.050 21 R HA 0.142 4.512 4.340 0.097 0.028 0.275 21 R C -1.827 174.524 176.300 0.086 0.000 1.373 21 R CA -1.200 54.961 56.100 0.101 0.000 1.612 21 R CB -0.634 29.725 30.300 0.099 0.000 1.218 21 R HN 0.525 8.869 8.270 0.123 0.000 0.621 22 K N -0.501 119.949 120.400 0.083 0.000 2.659 22 K HA 0.092 4.418 4.320 0.010 0.000 0.308 22 K C -1.938 174.689 176.600 0.046 0.000 1.342 22 K CA -0.676 55.663 56.287 0.086 0.000 1.052 22 K CB 1.314 33.958 32.500 0.240 0.000 1.416 22 K HN -0.551 7.744 8.250 0.075 0.000 0.524 23 S N 1.119 116.750 115.700 -0.116 0.000 2.558 23 S HA -0.204 4.388 4.470 -0.043 -0.149 0.287 23 S C -0.924 173.478 174.600 -0.329 0.000 1.321 23 S CA 0.641 58.750 58.200 -0.152 0.000 1.048 23 S CB 0.276 63.366 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 1.624 121.551 119.950 -0.039 0.000 2.978 24 F HA 0.091 4.600 4.527 -0.030 0.000 0.324 24 F C -1.423 174.345 175.800 -0.054 0.000 1.157 24 F CA -0.441 57.534 58.000 -0.043 0.000 0.879 24 F CB 3.692 42.661 39.000 -0.051 0.000 1.364 24 F HN -0.246 8.058 8.300 0.048 0.025 0.465 25 E N 1.312 121.664 120.200 0.254 0.000 2.280 25 E HA 0.115 4.498 4.350 0.054 0.000 0.261 25 E C -0.673 175.931 176.600 0.008 0.000 1.088 25 E CA -0.681 55.771 56.400 0.087 0.000 0.915 25 E CB 1.768 31.517 29.700 0.083 0.000 1.141 25 E HN 0.113 8.719 8.360 0.410 0.000 0.433 26 K N -0.005 120.378 120.400 -0.029 0.000 2.367 26 K HA -0.334 3.846 4.320 -0.119 0.069 0.275 26 K C 0.266 176.778 176.600 -0.146 0.000 1.125 26 K CA 0.871 57.105 56.287 -0.088 0.000 1.133 26 K CB -1.542 30.928 32.500 -0.050 0.000 0.875 26 K HN 0.230 8.473 8.250 -0.012 0.000 0.467 27 G N 4.698 113.298 108.800 -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 -0.654 0.000 1.157 27 G CA -0.211 44.547 45.100 -0.569 0.000 0.945 27 G HN 0.448 8.528 8.290 -0.351 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 -0.423 0.000 0.254 28 E C -1.532 174.843 176.600 -0.375 0.000 1.213 28 E CA -1.880 54.257 56.400 -0.438 0.000 0.995 28 E CB 3.337 32.883 29.700 -0.256 0.000 1.233 28 E HN -0.526 7.453 8.360 -0.636 0.000 0.556 29 L N 0.022 121.155 121.223 -0.151 0.000 2.470 29 L HA 0.651 5.289 4.340 0.116 -0.229 0.268 29 L C -2.050 174.829 176.870 0.016 0.000 0.964 29 L CA -1.216 53.639 54.840 0.025 0.000 0.839 29 L CB 2.966 45.075 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 4.552 124.493 119.914 0.045 0.000 3.096 30 V HA 0.241 4.385 4.120 0.040 0.000 0.319 30 V C -2.036 174.086 176.094 0.048 0.000 1.103 30 V CA -2.295 60.032 62.300 0.044 0.000 1.016 30 V CB 3.457 35.308 31.823 0.046 0.000 1.090 30 V HN 0.416 8.522 8.190 0.074 0.129 0.449 31 E N -1.693 118.533 120.200 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 -1.342 55.075 56.400 0.028 0.000 0.764 31 E CB 2.562 32.277 29.700 0.025 0.000 1.252 31 E HN 0.065 8.456 8.360 0.052 0.000 0.446 32 E N 0.338 120.536 120.200 -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 -0.541 55.841 56.400 -0.030 0.000 0.935 32 E CB 2.564 32.163 29.700 -0.169 0.000 1.711 32 E HN -0.060 8.298 8.360 -0.004 0.000 0.510 33 C N -1.382 117.896 119.300 -0.037 0.000 2.616 33 C HA 0.143 4.603 4.460 -0.000 0.000 0.243 33 C C -1.801 173.209 174.990 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 1.458 122.680 121.223 -0.002 0.000 2.685 34 L HA 0.165 4.567 4.340 0.104 0.000 0.297 34 L C -2.158 174.770 176.870 0.096 0.000 1.367 34 L CA 0.634 55.527 54.840 0.089 0.000 0.703 34 L CB 0.719 42.939 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 -0.633 118.723 119.300 0.092 0.000 2.880 35 C HA 0.387 4.952 4.460 0.176 0.000 0.320 35 C C -2.229 172.860 174.990 0.165 0.000 1.176 35 C CA -0.858 58.245 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 -0.091 8.183 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 -1.873 174.548 176.117 0.506 0.000 1.108 36 I CA -0.544 60.950 61.300 0.322 0.000 1.120 36 I CB 0.827 39.021 38.000 0.323 0.000 1.249 36 I HN 0.050 8.400 8.210 0.234 0.000 0.500 37 V N 7.003 127.138 119.914 0.369 0.000 2.630 37 V HA 0.127 4.626 4.120 0.632 0.000 0.305 37 V C -0.918 175.285 176.094 0.181 0.000 1.046 37 V CA -0.337 62.205 62.300 0.402 0.000 0.934 37 V CB 2.136 34.067 31.823 0.180 0.000 1.003 37 V HN 0.193 8.519 8.190 0.226 0.000 0.451 38 R N 2.127 122.709 120.500 0.138 0.000 3.142 38 R HA 0.369 4.556 4.340 -0.256 0.000 0.260 38 R C -2.501 173.767 176.300 -0.053 0.000 1.129 38 R CA -1.959 53.914 56.100 -0.379 0.000 0.976 38 R CB 3.559 32.952 30.300 -1.512 0.000 1.396 38 R HN 0.382 9.003 8.270 0.585 0.000 0.434 39 H N 0.037 118.978 119.070 -0.214 0.000 2.852 39 H HA 0.388 4.992 4.556 0.080 0.000 0.274 39 H C -1.633 173.691 175.328 -0.008 0.000 1.321 39 H CA -0.633 55.403 56.048 -0.020 0.000 1.582 39 H CB -0.510 29.240 29.762 -0.020 0.000 1.699 39 H HN 0.176 8.334 8.280 -0.202 0.000 0.546 40 N N 3.106 121.956 118.700 0.250 0.000 3.521 40 N HA -0.066 4.681 4.740 0.012 0.000 0.228 40 N C -0.729 174.916 175.510 0.224 0.000 1.328 40 N CA -0.129 52.993 53.050 0.120 0.000 0.907 40 N CB 1.657 40.164 38.487 0.033 0.000 1.487 40 N HN -0.323 8.298 8.380 0.403 0.000 0.503 41 D N -0.089 120.396 120.400 0.143 0.000 2.103 41 D HA -0.221 4.510 4.640 0.152 0.000 0.199 41 D C 0.862 177.259 176.300 0.161 0.000 0.978 41 D CA 2.838 56.922 54.000 0.139 0.000 0.829 41 D CB 0.224 41.074 40.800 0.082 0.000 0.981 41 D HN 0.422 8.842 8.370 0.083 0.000 0.464 42 D N -0.901 119.587 120.400 0.147 0.000 2.271 42 D HA -0.256 4.454 4.640 0.117 0.000 0.207 42 D C 1.640 178.104 176.300 0.272 0.000 0.983 42 D CA 2.971 57.066 54.000 0.158 0.000 0.878 42 D CB -0.415 40.458 40.800 0.123 0.000 0.920 42 D HN 0.261 8.699 8.370 0.114 0.000 0.479 43 W N -0.432 120.894 121.300 0.043 0.000 2.352 43 W HA -0.293 4.398 4.660 0.052 0.000 0.322 43 W C 1.800 178.352 176.519 0.055 0.000 1.208 43 W CA 2.239 59.617 57.345 0.055 0.000 1.286 43 W CB 0.055 29.559 29.460 0.074 0.000 1.167 43 W HN -0.892 7.372 8.180 0.401 0.155 0.469 44 G N -3.255 105.608 108.800 0.104 0.000 2.517 44 G HA2 -0.468 3.366 3.960 -0.211 0.000 0.222 44 G HA3 -0.468 3.490 3.960 -0.004 0.000 0.222 44 G C 0.580 175.441 174.900 -0.064 0.000 1.109 44 G CA 2.205 47.263 45.100 -0.069 0.000 0.746 44 G HN -0.216 8.231 8.290 0.262 0.000 0.576 45 T N 0.577 115.139 114.554 0.013 0.000 3.051 45 T HA -0.113 4.228 4.350 -0.016 0.000 0.255 45 T C 0.302 175.007 174.700 0.009 0.000 1.085 45 T CA 1.560 63.666 62.100 0.009 0.000 1.109 45 T CB 0.338 69.231 68.868 0.041 0.000 0.921 45 T HN -0.700 7.456 8.240 0.078 0.131 0.488 46 A N 2.134 124.980 122.820 0.043 0.000 1.901 46 A HA 0.054 4.418 4.320 0.072 0.000 0.210 46 A C 0.524 178.070 177.584 -0.064 0.000 1.208 46 A CA 1.692 53.775 52.037 0.078 0.000 0.644 46 A CB 0.537 19.711 19.000 0.291 0.000 0.863 46 A HN 0.094 8.148 8.150 0.084 0.147 0.454 47 L N -5.907 115.095 121.223 -0.367 0.000 2.672 47 L HA 0.076 4.226 4.340 -0.317 0.000 0.236 47 L C -0.474 176.197 176.870 -0.332 0.000 1.186 47 L CA -0.140 54.358 54.840 -0.570 0.000 0.977 47 L CB -0.424 40.632 42.059 -1.672 0.000 1.203 47 L HN -0.106 7.739 8.230 -0.453 0.113 0.448 48 E N -0.070 120.007 120.200 -0.205 0.000 2.786 48 E HA -0.353 3.903 4.350 -0.158 0.000 0.229 48 E C -1.384 175.147 176.600 -0.115 0.000 1.181 48 E CA 1.666 57.980 56.400 -0.143 0.000 0.945 48 E CB -1.683 27.961 29.700 -0.093 0.000 1.004 48 E HN -0.094 8.060 8.360 -0.170 0.104 0.515 49 D N 2.690 123.023 120.400 -0.110 0.000 2.805 49 D HA 0.171 4.718 4.640 -0.155 0.000 0.119 49 D C -0.301 175.891 176.300 -0.181 0.000 1.340 49 D CA 0.468 54.423 54.000 -0.075 0.000 1.526 49 D CB 1.911 42.795 40.800 0.141 0.000 1.924 49 D HN -0.141 8.154 8.370 -0.125 0.000 0.210 50 Y N 0.698 121.009 120.300 0.019 0.000 2.849 50 Y HA 0.173 4.752 4.550 0.049 0.000 0.356 50 Y C -0.671 175.292 175.900 0.105 0.000 1.236 50 Y CA -1.532 56.611 58.100 0.072 0.000 1.508 50 Y CB -1.366 37.166 38.460 0.121 0.000 1.619 50 Y HN -0.340 8.275 8.280 0.559 0.000 0.513 51 L N 1.737 123.023 121.223 0.106 0.000 2.514 51 L HA -0.067 4.517 4.340 0.061 -0.208 0.280 51 L C 0.219 177.188 176.870 0.164 0.000 1.223 51 L CA 0.146 55.030 54.840 0.073 0.000 0.864 51 L CB -0.767 41.264 42.059 -0.046 0.000 1.118 51 L HN -0.394 7.785 8.230 0.003 0.052 0.494 52 F N 5.900 125.889 119.950 0.066 0.000 2.949 52 F HA 0.193 4.765 4.527 0.077 0.000 0.376 52 F C -1.652 174.190 175.800 0.070 0.000 1.205 52 F CA -0.205 57.844 58.000 0.082 0.000 1.155 52 F CB 2.114 41.182 39.000 0.114 0.000 1.495 52 F HN 0.714 9.042 8.300 0.257 0.126 0.551 53 S N 5.371 121.143 115.700 0.120 0.000 2.568 53 S HA 0.494 5.207 4.470 0.202 -0.122 0.302 53 S C -1.109 173.550 174.600 0.097 0.000 1.082 53 S CA -1.578 56.706 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 0.127 8.404 8.310 -0.054 0.000 0.500 54 R N 3.659 124.221 120.500 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 1.690 32.063 30.300 0.123 0.000 1.182 54 R HN 0.534 8.762 8.270 0.104 0.104 0.459 55 K N 5.723 126.146 120.400 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 0.805 9.077 8.250 0.036 0.000 1.252 56 N N -3.048 115.648 118.700 -0.007 0.000 2.445 56 N HA -0.015 4.766 4.740 0.067 0.000 0.204 56 N C 0.101 175.484 175.510 -0.211 0.000 1.098 56 N CA 0.378 53.387 53.050 -0.069 0.000 0.859 56 N CB 1.639 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 1.542 121.061 119.600 -0.134 0.000 2.269 57 M HA -0.117 4.258 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 0.528 55.786 55.300 -0.070 0.000 1.063 57 M CB -0.752 31.851 32.600 0.005 0.000 1.841 57 M HN -0.743 7.496 8.290 -0.084 0.000 0.455 58 S N 5.923 121.733 115.700 0.184 0.000 2.733 58 S HA 0.408 5.013 4.470 0.225 0.000 0.307 58 S C -2.377 172.512 174.600 0.481 0.000 1.127 58 S CA -0.430 57.966 58.200 0.326 0.000 1.097 58 S CB 0.930 64.406 63.200 0.460 0.000 1.003 58 S HN -0.071 8.329 8.310 0.151 0.000 0.477 59 A N 4.957 127.972 122.820 0.325 0.000 2.475 59 A HA 0.760 5.553 4.320 0.626 -0.097 0.281 59 A C -2.176 175.500 177.584 0.154 0.000 1.263 59 A CA -1.959 50.291 52.037 0.356 0.000 0.776 59 A CB 3.962 23.165 19.000 0.338 0.000 1.347 59 A HN 0.093 8.399 8.150 0.261 0.000 0.443 60 M N -6.187 113.511 119.600 0.163 0.000 2.520 60 M HA 0.670 5.364 4.480 0.193 -0.098 0.283 60 M C -2.177 174.260 176.300 0.228 0.000 1.237 60 M CA -0.439 54.946 55.300 0.141 0.000 0.885 60 M CB 4.630 37.191 32.600 -0.065 0.000 1.727 60 M HN -0.163 8.273 8.290 0.243 0.000 0.468 61 A N -0.836 122.161 122.820 0.295 0.000 2.726 61 A HA 0.654 5.091 4.320 0.195 0.000 0.248 61 A C -2.208 175.369 177.584 -0.012 0.000 1.249 61 A CA -2.194 49.971 52.037 0.213 0.000 0.846 61 A CB 3.855 23.038 19.000 0.306 0.000 1.391 61 A HN 0.480 8.719 8.150 0.383 0.141 0.497 62 L N -8.314 112.717 121.223 -0.319 0.000 2.332 62 L HA 0.195 3.056 4.340 -2.465 0.000 0.266 62 L C -0.581 175.954 176.870 -0.558 0.000 1.466 62 L CA 0.183 54.479 54.840 -0.907 0.000 0.697 62 L CB 0.003 41.878 42.059 -0.307 0.000 0.904 62 L HN 0.234 8.399 8.230 -0.108 0.000 0.530 63 G N -0.392 108.105 108.800 -0.506 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 -1.007 173.735 174.900 -0.264 0.000 1.017 63 G CA 0.443 45.381 45.100 -0.270 0.000 0.713 63 G HN -0.282 7.648 8.290 -0.600 0.000 0.481 64 F N 1.357 121.153 119.950 -0.256 0.000 2.656 64 F HA 0.218 4.421 4.527 -0.540 0.000 0.291 64 F C 0.532 176.009 175.800 -0.539 0.000 1.122 64 F CA 1.059 58.772 58.000 -0.479 0.000 1.427 64 F CB 0.193 39.002 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 -0.224 108.649 108.800 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 1.011 176.090 174.900 0.299 0.000 1.168 65 G CA 2.250 47.582 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 1.112 124.006 122.820 0.125 0.000 1.930 66 A HA -0.084 4.320 4.320 0.139 0.000 0.217 66 A C 1.979 179.571 177.584 0.013 0.000 1.175 66 A CA 2.510 54.582 52.037 0.058 0.000 0.627 66 A CB -0.768 18.186 19.000 -0.076 0.000 0.815 66 A HN 0.053 8.238 8.150 0.058 0.000 0.443 67 I N -2.854 117.620 120.570 -0.160 0.000 2.567 67 I HA -0.414 3.663 4.170 0.003 0.094 0.257 67 I C 1.971 177.998 176.117 -0.150 0.000 1.184 67 I CA 3.011 64.173 61.300 -0.230 0.000 1.451 67 I CB -0.185 37.409 38.000 -0.677 0.000 1.089 67 I HN -0.583 7.367 8.210 -0.251 0.109 0.441 68 F N -1.539 118.482 119.950 0.118 0.000 2.619 68 F HA -0.006 4.519 4.527 -0.003 0.000 0.293 68 F C 1.406 177.327 175.800 0.202 0.000 1.119 68 F CA 0.074 58.061 58.000 -0.022 0.000 1.445 68 F CB -0.930 37.746 39.000 -0.540 0.000 1.119 68 F HN -0.061 7.979 8.300 -0.159 0.165 0.573 69 N N 1.967 120.965 118.700 0.496 0.000 2.018 69 N HA -0.440 4.649 4.740 0.582 0.000 0.196 69 N C 0.119 175.828 175.510 0.331 0.000 1.043 69 N CA 2.890 56.208 53.050 0.447 0.000 0.856 69 N CB 0.189 38.835 38.487 0.266 0.000 1.042 69 N HN -0.526 7.968 8.380 0.398 0.125 0.423 70 H N 1.635 120.825 119.070 0.201 0.000 3.681 70 H HA -0.143 4.497 4.556 0.139 0.000 0.242 70 H C -1.093 174.331 175.328 0.161 0.000 1.428 70 H CA 0.835 56.981 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 -0.599 7.907 8.280 0.377 0.000 0.592 71 S N 3.691 119.560 115.700 0.281 0.000 2.423 71 S HA 0.176 4.788 4.470 0.236 0.000 0.213 71 S C -0.800 173.887 174.600 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 2.367 122.837 120.400 0.117 0.000 2.280 72 K HA -0.145 4.206 4.320 0.053 0.000 0.202 72 K C -0.962 175.674 176.600 0.059 0.000 1.047 72 K CA 1.834 58.161 56.287 0.068 0.000 0.942 72 K CB 0.290 32.825 32.500 0.059 0.000 0.739 72 K HN 0.421 8.763 8.250 0.153 0.000 0.457 73 D N -4.363 116.070 120.400 0.055 0.000 2.639 73 D HA 0.230 4.900 4.640 0.049 0.000 0.271 73 D C -2.641 173.659 176.300 0.001 0.000 1.254 73 D CA -1.706 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 -0.716 176.412 177.300 -0.286 0.000 1.328 74 P CA 0.081 63.109 63.100 -0.119 0.000 0.990 74 P CB -0.266 31.373 31.700 -0.103 0.000 1.168 75 N N 5.142 123.745 118.700 -0.161 0.000 2.171 75 N HA -0.243 4.385 4.740 -0.187 0.000 0.184 75 N C -1.562 173.826 175.510 -0.202 0.000 1.021 75 N CA 2.292 55.239 53.050 -0.171 0.000 0.854 75 N CB 1.330 39.758 38.487 -0.098 0.000 0.994 75 N HN 0.035 8.366 8.380 -0.081 0.000 0.426 76 A N -6.160 116.575 122.820 -0.142 0.000 2.601 76 A HA 0.133 4.392 4.320 -0.101 0.000 0.291 76 A C -2.828 174.789 177.584 0.056 0.000 1.075 76 A CA -0.467 51.529 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 -0.963 7.123 8.150 -0.107 0.000 0.417 77 R N -1.172 119.429 120.500 0.167 0.000 2.553 77 R HA 0.376 4.884 4.340 0.279 0.000 0.263 77 R C -1.654 174.776 176.300 0.217 0.000 1.066 77 R CA -1.685 54.553 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 8.625 8.270 0.178 0.000 0.558 78 H N -2.088 116.952 119.070 -0.050 0.000 3.016 78 H HA 0.325 4.862 4.556 -0.032 0.000 0.362 78 H C -1.935 173.351 175.328 -0.071 0.000 1.233 78 H CA -0.864 55.137 56.048 -0.078 0.000 1.124 78 H CB 3.276 32.923 29.762 -0.192 0.000 1.850 78 H HN 0.015 8.334 8.280 0.065 0.000 0.549 79 E N 0.620 120.731 120.200 -0.150 0.000 2.759 79 E HA 0.241 4.411 4.350 -0.301 0.000 0.318 79 E C -2.601 173.955 176.600 -0.073 0.000 1.093 79 E CA -0.021 56.271 56.400 -0.181 0.000 0.762 79 E CB 2.148 31.774 29.700 -0.123 0.000 1.543 79 E HN 0.271 8.623 8.360 -0.012 0.000 0.381 80 L N 4.473 125.670 121.223 -0.043 0.000 2.417 80 L HA 0.475 4.889 4.340 -0.009 -0.080 0.259 80 L C -1.263 175.616 176.870 0.015 0.000 1.023 80 L CA -0.327 54.512 54.840 -0.002 0.000 0.901 80 L CB 0.197 42.264 42.059 0.014 0.000 1.227 80 L HN 0.250 8.444 8.230 -0.059 0.000 0.454 81 T N -1.167 113.389 114.554 0.004 0.000 2.653 81 T HA 0.357 4.731 4.350 0.039 0.000 0.306 81 T C -1.575 173.126 174.700 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 0.014 0.000 1.692 81 T HN 0.071 8.305 8.240 -0.010 0.000 0.483 82 A N 0.397 123.217 122.820 0.001 0.000 2.211 82 A HA 0.419 4.734 4.320 -0.009 0.000 0.208 82 A C 0.406 177.975 177.584 -0.025 0.000 1.250 82 A CA 0.276 52.308 52.037 -0.008 0.000 0.935 82 A CB 0.189 19.190 19.000 0.002 0.000 0.982 82 A HN 0.282 8.436 8.150 0.007 0.000 0.490 83 G N 0.246 109.024 108.800 -0.038 0.000 2.535 83 G HA2 0.036 3.965 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 -0.337 174.529 174.900 -0.058 0.000 1.593 83 G CA -0.122 44.943 45.100 -0.059 0.000 0.948 83 G HN -0.161 8.109 8.290 -0.034 0.000 0.476 84 L N -0.912 120.269 121.223 -0.069 0.000 2.855 84 L HA 0.176 4.490 4.340 -0.045 0.000 0.204 84 L C -0.390 176.453 176.870 -0.045 0.000 1.206 84 L CA -0.676 54.133 54.840 -0.052 0.000 0.942 84 L CB 0.997 43.025 42.059 -0.053 0.000 1.832 84 L HN -0.039 8.136 8.230 -0.092 0.000 0.522 85 K N -5.919 114.459 120.400 -0.036 0.000 1.957 85 K HA -0.415 4.040 4.320 -0.057 -0.169 0.155 85 K C -0.106 176.462 176.600 -0.052 0.000 1.342 85 K CA 1.642 57.894 56.287 -0.059 0.000 0.382 85 K CB -0.910 31.535 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 -3.209 117.255 120.500 -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 0.141 56.214 56.100 -0.045 0.000 0.749 86 R CB 1.908 32.178 30.300 -0.049 0.000 1.816 86 R HN -0.061 8.165 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 4.976 4.480 -0.013 -0.060 0.386 87 M C -1.203 175.092 176.300 -0.007 0.000 1.417 87 M CA -1.073 54.218 55.300 -0.015 0.000 0.785 87 M CB -0.493 32.101 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 -2.670 117.826 120.500 -0.007 0.000 2.781 88 R HA 0.420 4.773 4.340 0.023 0.000 0.269 88 R C -2.570 173.755 176.300 0.041 0.000 1.025 88 R CA -1.734 54.376 56.100 0.018 0.000 0.914 88 R CB 5.055 35.363 30.300 0.012 0.000 1.236 88 R HN 0.050 8.307 8.270 -0.021 0.000 0.465 89 I N -2.332 118.289 120.570 0.085 0.000 2.608 89 I HA 0.176 4.417 4.170 0.118 0.000 0.295 89 I C -2.219 174.039 176.117 0.235 0.000 1.049 89 I CA -0.659 60.717 61.300 0.126 0.000 1.063 89 I CB 3.933 41.985 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 7.229 127.184 119.950 0.008 0.000 2.532 90 F HA 0.619 5.326 4.527 -0.008 -0.185 0.321 90 F C -1.580 174.226 175.800 0.010 0.000 1.089 90 F CA -2.566 55.437 58.000 0.006 0.000 0.926 90 F CB 4.891 43.901 39.000 0.016 0.000 1.168 90 F HN 0.112 8.576 8.300 0.274 0.000 0.459 91 T N 7.523 121.802 114.554 -0.458 0.000 2.963 91 T HA 0.374 4.629 4.350 -0.158 0.000 0.343 91 T C -0.163 174.311 174.700 -0.376 0.000 1.146 91 T CA -1.496 60.423 62.100 -0.301 0.000 1.016 91 T CB 0.445 69.170 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 -0.808 119.643 120.570 -0.199 0.000 3.083 92 I HA -0.080 3.999 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 0.248 61.479 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 0.275 8.423 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 0.310 4.575 4.320 -0.093 0.000 0.258 93 K C -2.656 173.886 176.600 -0.095 0.000 0.944 93 K CA -2.881 53.336 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 -0.441 7.629 8.250 -0.175 0.075 0.431 94 P HA -0.204 4.232 4.420 -0.005 -0.019 0.265 94 P C -1.358 175.928 177.300 -0.024 0.000 1.187 94 P CA -0.074 63.012 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 0.465 121.046 120.570 0.018 0.000 2.677 95 I HA 0.010 4.334 4.170 -0.030 -0.172 0.305 95 I C 1.150 177.260 176.117 -0.012 0.000 0.988 95 I CA -2.176 59.129 61.300 0.008 0.000 1.260 95 I CB 0.935 38.985 38.000 0.084 0.000 1.410 95 I HN -0.173 8.020 8.210 0.073 0.062 0.523 96 A N 4.558 127.363 122.820 -0.025 0.000 2.985 96 A HA 0.182 4.481 4.320 -0.035 0.000 0.303 96 A C -0.745 176.832 177.584 -0.013 0.000 1.048 96 A CA -1.062 50.959 52.037 -0.027 0.000 1.016 96 A CB 0.001 18.984 19.000 -0.029 0.000 1.118 96 A HN 0.261 8.390 8.150 -0.035 0.000 0.529 97 I N -3.410 117.153 120.570 -0.012 0.000 5.273 97 I HA -0.420 3.822 4.170 0.012 -0.064 0.127 97 I C -1.041 175.103 176.117 0.045 0.000 1.438 97 I CA 0.444 61.747 61.300 0.004 0.000 2.623 97 I CB -0.744 37.240 38.000 -0.028 0.000 2.553 97 I HN -0.018 8.258 8.210 -0.020 -0.077 0.319 98 G N -4.069 104.771 108.800 0.068 0.000 3.198 98 G HA2 -0.122 4.039 3.960 0.235 0.000 0.228 98 G HA3 -0.122 3.929 3.960 0.150 0.000 0.228 98 G C -1.988 172.999 174.900 0.144 0.000 1.499 98 G CA -0.277 44.921 45.100 0.164 0.000 1.104 98 G HN -0.705 7.578 8.290 0.036 0.029 0.563 99 E N -0.613 119.548 120.200 -0.065 0.000 2.243 99 E HA 0.227 4.411 4.350 -0.277 0.000 0.260 99 E C -1.898 174.119 176.600 -0.972 0.000 0.985 99 E CA -2.147 54.045 56.400 -0.346 0.000 0.858 99 E CB 2.769 32.350 29.700 -0.199 0.000 1.210 99 E HN -0.428 7.911 8.360 -0.036 0.000 0.411 100 E N -0.402 119.106 120.200 -1.155 0.000 2.248 100 E HA 0.104 3.376 4.350 -1.797 0.000 0.272 100 E C -1.073 175.257 176.600 -0.449 0.000 1.008 100 E CA -1.132 54.512 56.400 -1.259 0.000 0.856 100 E CB 1.716 30.823 29.700 -0.988 0.000 1.120 100 E HN 0.180 8.095 8.360 -0.742 0.000 0.397 101 I N 0.809 121.244 120.570 -0.225 0.000 2.785 101 I HA 0.428 4.541 4.170 -0.096 0.000 0.302 101 I C -0.973 175.187 176.117 0.071 0.000 1.069 101 I CA -1.374 59.890 61.300 -0.061 0.000 1.045 101 I CB 3.473 41.466 38.000 -0.012 0.000 1.236 101 I HN 0.559 8.550 8.210 -0.188 0.106 0.429 102 T N -1.356 113.235 114.554 0.062 0.000 2.544 102 T HA 0.269 4.850 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 -2.261 59.916 62.100 0.128 0.000 1.210 102 T CB 1.700 70.626 68.868 0.096 0.000 1.487 102 T HN -0.049 8.188 8.240 -0.005 0.000 0.488 103 I N -7.976 112.399 120.570 -0.325 0.000 3.486 103 I HA 0.477 4.723 4.170 -0.260 -0.232 0.316 103 I C -1.610 174.392 176.117 -0.191 0.000 1.230 103 I CA -2.269 58.730 61.300 -0.502 0.000 0.948 103 I CB 3.682 40.745 38.000 -1.561 0.000 1.340 103 I HN -0.261 7.817 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 58.827 58.200 0.158 0.000 1.365 104 S CB 0.432 63.742 63.200 0.184 0.000 1.146 104 S HN 0.016 8.362 8.310 0.060 0.000 0.726 105 Y N 6.080 126.405 120.300 0.042 0.000 2.713 105 Y HA 0.144 4.714 4.550 0.033 0.000 0.276 105 Y C -0.519 175.382 175.900 0.001 0.000 1.047 105 Y CA -0.790 57.325 58.100 0.025 0.000 1.215 105 Y CB 0.063 38.537 38.460 0.024 0.000 1.134 105 Y HN 0.149 8.536 8.280 0.179 0.000 0.577 106 G N 5.902 114.609 108.800 -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 0.234 120.440 120.400 -0.325 0.000 2.769 107 D HA -0.010 4.395 4.640 -0.393 0.000 0.155 107 D C -1.558 174.523 176.300 -0.365 0.000 1.479 107 D CA 0.234 53.999 54.000 -0.391 0.000 1.511 107 D CB 0.904 41.463 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 -0.839 119.432 120.400 -0.215 0.000 2.927 108 D HA -0.334 4.394 4.640 0.147 0.000 0.236 108 D C -1.041 175.312 176.300 0.090 0.000 1.163 108 D CA 0.401 54.407 54.000 0.010 0.000 0.801 108 D CB -0.935 39.839 40.800 -0.045 0.000 0.975 108 D HN -0.224 8.043 8.370 -0.172 0.000 0.413 109 Y N -1.089 119.291 120.300 0.133 0.000 2.802 109 Y HA -0.290 4.254 4.550 -0.011 0.000 0.351 109 Y C 0.657 176.594 175.900 0.061 0.000 1.237 109 Y CA 1.269 59.377 58.100 0.014 0.000 1.599 109 Y CB -0.017 38.370 38.460 -0.121 0.000 1.214 109 Y HN -0.226 8.169 8.280 0.191 0.000 0.520 110 W N 3.058 124.381 121.300 0.038 0.000 2.929 110 W HA 0.136 4.803 4.660 0.012 0.000 0.363 110 W C -2.167 174.292 176.519 -0.100 0.000 1.168 110 W CA -0.732 56.610 57.345 -0.005 0.000 1.163 110 W CB 2.408 31.875 29.460 0.012 0.000 1.455 110 W HN 0.104 8.388 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 0.613 4.785 4.340 -0.279 0.000 0.246 111 L C -1.318 175.598 176.870 0.077 0.000 1.124 111 L CA -0.044 54.773 54.840 -0.038 0.000 1.019 111 L CB 1.799 43.796 42.059 -0.104 0.000 1.583 111 L HN -0.232 8.302 8.230 0.506 0.000 0.386 112 S N -2.594 113.119 115.700 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 -0.117 58.146 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 -0.078 0.000 0.510 113 R N 0.878 121.397 120.500 0.032 0.000 2.555 113 R HA -0.136 4.207 4.340 0.006 0.000 0.307 113 R C -2.321 174.012 176.300 0.056 0.000 1.019 113 R CA 0.009 56.127 56.100 0.028 0.000 0.859 113 R CB -0.982 29.338 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 -0.046 4.482 4.420 0.178 0.000 0.269 114 P C -0.157 177.164 177.300 0.034 0.000 1.209 114 P CA -0.008 63.157 63.100 0.109 0.000 0.776 114 P CB 0.540 32.318 31.700 0.129 0.000 0.876 115 R N 2.553 123.047 120.500 -0.009 0.000 2.644 115 R HA 0.272 4.605 4.340 -0.012 0.000 0.271 115 R C -0.736 175.513 176.300 -0.084 0.000 1.687 115 R CA -0.318 55.761 56.100 -0.035 0.000 1.655 115 R CB 0.369 30.651 30.300 -0.030 0.000 1.285 115 R HN 0.475 8.728 8.270 -0.030 0.000 0.643 116 L N 4.619 125.805 121.223 -0.061 0.000 2.382 116 L HA 0.072 4.325 4.340 -0.145 0.000 0.259 116 L C -0.498 176.359 176.870 -0.021 0.000 1.291 116 L CA -0.377 54.420 54.840 -0.071 0.000 1.176 116 L CB -0.095 41.945 42.059 -0.032 0.000 1.373 116 L HN 0.185 8.397 8.230 -0.029 0.000 0.426 117 T N 1.263 115.812 114.554 -0.009 0.000 2.972 117 T HA -0.311 4.056 4.350 0.027 0.000 0.245 117 T C 0.546 175.277 174.700 0.053 0.000 0.977 117 T CA 1.198 63.320 62.100 0.036 0.000 1.266 117 T CB -0.329 68.581 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 4.161 123.984 119.800 0.038 0.000 1.920 118 Q HA -0.594 3.766 4.340 0.033 0.000 0.239 118 Q C -1.559 174.474 176.000 0.055 0.000 2.739 118 Q CA 3.645 59.473 55.803 0.042 0.000 0.504 118 Q CB -0.764 28.002 28.738 0.047 0.000 0.891 118 Q HN 0.644 8.922 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