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 2jw1_1_A DATA FIRST_RESID 28 DATA SEQUENCE SSSNSEKEWH IVPVSKDYFS IPNDLLWSFN TTNKSINVYS KcISGKAVYS DATA SEQUENCE FNAGKFMGNF NVKEVDGcFM DAQKIAIDKL FSMLKDGVVL KGNKINDTIL DATA SEQUENCE IEKDGEVKLK LIRGI 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 28 S HA 0.000 4.489 4.470 0.032 0.000 0.327 28 S C 0.000 174.629 174.600 0.049 0.000 1.055 28 S CA 0.000 58.220 58.200 0.034 0.000 1.107 28 S CB 0.000 63.215 63.200 0.025 0.000 0.593 29 S N 4.524 120.258 115.700 0.057 0.000 3.681 29 S HA 0.330 4.856 4.470 0.093 0.000 0.203 29 S C -1.554 173.096 174.600 0.083 0.000 1.408 29 S CA 0.113 58.362 58.200 0.082 0.000 0.942 29 S CB -0.668 62.586 63.200 0.091 0.000 1.437 29 S HN 0.095 8.434 8.310 0.048 0.000 0.482 30 S N 0.866 116.615 115.700 0.081 0.000 2.908 30 S HA -0.006 4.523 4.470 0.090 -0.005 0.140 30 S C -1.455 173.188 174.600 0.072 0.000 0.890 30 S CA 0.890 59.135 58.200 0.076 0.000 0.995 30 S CB -0.234 62.999 63.200 0.054 0.000 1.660 30 S HN -0.140 8.169 8.310 0.079 0.049 0.507 31 N N 3.583 122.338 118.700 0.091 0.000 2.747 31 N HA 0.207 4.985 4.740 0.063 0.000 0.262 31 N C -2.332 173.239 175.510 0.102 0.000 1.261 31 N CA 0.616 53.716 53.050 0.083 0.000 0.809 31 N CB 2.231 40.768 38.487 0.083 0.000 1.450 31 N HN 0.039 8.488 8.380 0.114 0.000 0.560 32 S N 3.684 119.430 115.700 0.075 0.000 3.565 32 S HA 0.197 4.725 4.470 0.096 0.000 0.242 32 S C -1.080 173.513 174.600 -0.011 0.000 1.023 32 S CA -1.332 56.907 58.200 0.066 0.000 1.300 32 S CB 1.701 64.960 63.200 0.098 0.000 1.198 32 S HN 0.133 8.478 8.310 0.059 0.000 0.697 33 E N -1.914 118.280 120.200 -0.009 0.000 2.403 33 E HA -0.342 4.044 4.350 0.060 0.000 0.241 33 E C -1.381 175.141 176.600 -0.130 0.000 1.201 33 E CA 1.623 58.014 56.400 -0.016 0.000 0.721 33 E CB -2.186 27.514 29.700 -0.000 0.000 1.245 33 E HN 0.301 8.681 8.360 0.032 0.000 0.392 34 K N -0.534 119.675 120.400 -0.319 0.000 2.389 34 K HA 0.129 4.209 4.320 -0.399 0.000 0.261 34 K C -0.724 175.300 176.600 -0.960 0.000 1.014 34 K CA -1.078 54.832 56.287 -0.628 0.000 0.920 34 K CB 1.010 33.037 32.500 -0.788 0.000 1.149 34 K HN -0.205 7.845 8.250 -0.300 0.020 0.444 35 E N 5.752 125.626 120.200 -0.544 0.000 2.161 35 E HA -0.191 3.903 4.350 -0.427 0.000 0.263 35 E C -0.494 175.984 176.600 -0.204 0.000 1.185 35 E CA 0.480 56.640 56.400 -0.400 0.000 0.938 35 E CB -0.393 29.154 29.700 -0.256 0.000 1.023 35 E HN 0.417 8.563 8.360 -0.356 0.000 0.433 36 W N 5.978 127.257 121.300 -0.034 0.000 2.311 36 W HA 0.123 4.814 4.660 0.052 0.000 0.317 36 W C -0.395 176.100 176.519 -0.039 0.000 1.065 36 W CA -2.264 55.091 57.345 0.018 0.000 1.364 36 W CB 0.639 30.145 29.460 0.076 0.000 1.233 36 W HN 0.816 8.830 8.180 -0.278 0.000 0.409 37 H N 4.986 124.207 119.070 0.251 0.000 3.017 37 H HA 0.110 4.884 4.556 0.113 -0.150 0.276 37 H C 0.683 176.066 175.328 0.091 0.000 1.062 37 H CA 1.066 57.192 56.048 0.130 0.000 1.486 37 H CB -0.336 29.477 29.762 0.085 0.000 1.507 37 H HN 0.530 9.075 8.280 0.441 0.000 0.508 38 I N 6.471 127.140 120.570 0.164 0.000 2.588 38 I HA 0.264 4.701 4.170 0.018 -0.256 0.283 38 I C -0.231 175.908 176.117 0.035 0.000 1.119 38 I CA 1.033 62.375 61.300 0.070 0.000 1.419 38 I CB 0.517 38.563 38.000 0.077 0.000 1.394 38 I HN -0.212 8.092 8.210 0.158 0.000 0.562 39 V N 5.880 125.778 119.914 -0.026 0.000 2.540 39 V HA 0.459 4.558 4.120 -0.036 0.000 0.302 39 V C -2.408 173.644 176.094 -0.071 0.000 1.035 39 V CA -3.492 58.780 62.300 -0.047 0.000 0.873 39 V CB 2.307 34.095 31.823 -0.058 0.000 0.992 39 V HN 0.696 8.743 8.190 -0.062 0.106 0.428 40 P HA 0.223 4.756 4.420 -0.027 -0.129 0.287 40 P C -1.174 176.118 177.300 -0.015 0.000 1.294 40 P CA -0.865 62.224 63.100 -0.019 0.000 0.776 40 P CB 0.004 31.722 31.700 0.030 0.000 0.889 41 V N 3.549 123.476 119.914 0.023 0.000 2.521 41 V HA -0.017 4.146 4.120 0.071 0.000 0.239 41 V C 0.172 176.432 176.094 0.277 0.000 1.053 41 V CA 0.969 63.321 62.300 0.086 0.000 1.073 41 V CB 0.832 32.654 31.823 -0.001 0.000 0.746 41 V HN 0.442 8.463 8.190 -0.058 0.135 0.476 42 S N -1.697 114.146 115.700 0.238 0.000 2.617 42 S HA -0.055 4.528 4.470 0.188 0.000 0.269 42 S C 1.417 176.233 174.600 0.359 0.000 1.292 42 S CA -0.547 57.821 58.200 0.279 0.000 1.010 42 S CB 1.418 64.782 63.200 0.274 0.000 0.944 42 S HN -0.787 7.472 8.310 0.098 0.110 0.536 43 K N 4.752 125.150 120.400 -0.004 0.000 2.211 43 K HA -0.199 3.287 4.320 -1.390 0.000 0.203 43 K C 1.547 178.036 176.600 -0.184 0.000 1.050 43 K CA 2.349 58.347 56.287 -0.480 0.000 0.945 43 K CB -0.833 31.403 32.500 -0.440 0.000 0.732 43 K HN 0.682 8.934 8.250 0.003 0.000 0.451 44 D N -0.235 120.154 120.400 -0.019 0.000 2.317 44 D HA -0.067 4.488 4.640 -0.141 0.000 0.211 44 D C 0.778 176.953 176.300 -0.209 0.000 0.966 44 D CA 1.981 55.889 54.000 -0.154 0.000 0.876 44 D CB 0.277 40.913 40.800 -0.275 0.000 0.927 44 D HN -0.447 7.935 8.370 0.075 0.034 0.519 45 Y N -2.944 117.436 120.300 0.133 0.000 2.485 45 Y HA 0.059 4.655 4.550 0.078 0.000 0.260 45 Y C 1.034 177.072 175.900 0.231 0.000 1.173 45 Y CA -0.707 57.476 58.100 0.138 0.000 1.252 45 Y CB -0.626 37.892 38.460 0.097 0.000 1.123 45 Y HN -0.339 8.046 8.280 0.463 0.173 0.524 46 F N 0.630 120.637 119.950 0.095 0.000 2.494 46 F HA -0.155 4.414 4.527 0.069 0.000 0.298 46 F C 0.520 176.342 175.800 0.037 0.000 1.106 46 F CA 1.386 59.421 58.000 0.058 0.000 1.452 46 F CB -0.628 38.393 39.000 0.035 0.000 1.085 46 F HN -0.616 7.814 8.300 0.513 0.177 0.569 47 S N -2.389 113.423 115.700 0.186 0.000 2.575 47 S HA -0.014 4.514 4.470 0.098 0.000 0.215 47 S C 0.234 174.880 174.600 0.077 0.000 0.966 47 S CA -0.082 58.178 58.200 0.100 0.000 0.911 47 S CB 0.579 63.814 63.200 0.059 0.000 0.780 47 S HN -0.273 8.077 8.310 0.183 0.069 0.514 48 I N 4.280 124.905 120.570 0.090 0.000 2.845 48 I HA -0.244 3.966 4.170 0.067 0.000 0.296 48 I C -1.263 174.894 176.117 0.066 0.000 1.216 48 I CA -0.037 61.309 61.300 0.076 0.000 1.438 48 I CB -0.792 37.258 38.000 0.084 0.000 1.342 48 I HN -0.522 7.591 8.210 0.125 0.172 0.577 49 P HA -0.065 4.398 4.420 0.072 0.000 0.276 49 P C 0.023 177.351 177.300 0.046 0.000 1.264 49 P CA -0.387 62.767 63.100 0.089 0.000 0.815 49 P CB 0.745 32.552 31.700 0.178 0.000 1.121 50 N N -0.543 118.165 118.700 0.013 0.000 2.049 50 N HA -0.397 4.343 4.740 -0.000 0.000 0.198 50 N C -0.684 174.846 175.510 0.033 0.000 1.030 50 N CA 2.326 55.379 53.050 0.004 0.000 0.870 50 N CB 0.356 38.829 38.487 -0.023 0.000 1.045 50 N HN 0.307 8.680 8.380 -0.012 0.000 0.434 51 D N -3.643 116.792 120.400 0.058 0.000 2.205 51 D HA -0.047 4.656 4.640 0.105 0.000 0.168 51 D C -2.387 173.975 176.300 0.103 0.000 1.167 51 D CA 0.111 54.172 54.000 0.102 0.000 0.834 51 D CB 1.063 41.948 40.800 0.142 0.000 2.599 51 D HN -0.422 7.971 8.370 0.051 0.008 0.497 52 L N 3.472 124.758 121.223 0.105 0.000 2.309 52 L HA 0.659 5.055 4.340 0.093 0.000 0.282 52 L C -0.837 176.046 176.870 0.020 0.000 1.036 52 L CA -1.273 53.619 54.840 0.087 0.000 0.806 52 L CB 1.907 44.030 42.059 0.107 0.000 1.220 52 L HN 0.384 8.679 8.230 0.109 0.000 0.429 53 L N 0.900 122.062 121.223 -0.103 0.000 2.257 53 L HA 0.243 4.436 4.340 -0.245 0.000 0.290 53 L C -1.347 175.332 176.870 -0.318 0.000 1.044 53 L CA -1.026 53.639 54.840 -0.291 0.000 0.810 53 L CB 0.640 42.415 42.059 -0.474 0.000 1.193 53 L HN 0.428 8.511 8.230 -0.083 0.097 0.425 54 W N 7.253 128.376 121.300 -0.294 0.000 2.390 54 W HA 0.355 4.877 4.660 -0.231 0.000 0.312 54 W C -2.268 174.042 176.519 -0.348 0.000 1.123 54 W CA -1.226 55.981 57.345 -0.231 0.000 1.202 54 W CB 3.297 32.720 29.460 -0.061 0.000 1.251 54 W HN 0.995 9.139 8.180 0.107 0.100 0.511 55 S N 6.533 121.977 115.700 -0.427 0.000 2.750 55 S HA 0.355 4.657 4.470 -0.280 0.000 0.276 55 S C -1.175 173.323 174.600 -0.171 0.000 1.165 55 S CA -1.344 56.693 58.200 -0.271 0.000 1.047 55 S CB 2.538 65.608 63.200 -0.216 0.000 1.056 55 S HN 0.688 8.570 8.310 -0.715 0.000 0.481 56 F N 3.772 123.860 119.950 0.230 0.000 2.541 56 F HA -0.147 4.495 4.527 0.192 0.000 0.378 56 F C 0.586 176.496 175.800 0.185 0.000 1.068 56 F CA 0.463 58.609 58.000 0.243 0.000 1.199 56 F CB 0.070 39.245 39.000 0.291 0.000 1.091 56 F HN 0.363 8.985 8.300 0.536 0.000 0.555 57 N N 4.962 123.866 118.700 0.341 0.000 2.448 57 N HA 0.142 5.003 4.740 0.201 0.000 0.250 57 N C 0.382 176.094 175.510 0.338 0.000 1.136 57 N CA -1.063 52.139 53.050 0.254 0.000 0.953 57 N CB -0.403 38.173 38.487 0.148 0.000 1.251 57 N HN 0.568 9.136 8.380 0.315 0.000 0.502 58 T N 1.492 116.225 114.554 0.298 0.000 3.081 58 T HA 0.327 4.940 4.350 0.437 0.000 0.250 58 T C 0.748 175.562 174.700 0.192 0.000 1.100 58 T CA 0.733 63.011 62.100 0.298 0.000 1.038 58 T CB 0.089 69.097 68.868 0.234 0.000 0.962 58 T HN -0.110 8.280 8.240 0.251 0.000 0.516 59 T N 0.891 115.529 114.554 0.141 0.000 2.937 59 T HA -0.155 4.396 4.350 0.083 -0.151 0.260 59 T C 0.320 175.059 174.700 0.065 0.000 1.051 59 T CA 1.973 64.126 62.100 0.088 0.000 1.141 59 T CB 0.647 69.554 68.868 0.066 0.000 0.879 59 T HN -0.554 7.870 8.240 0.150 -0.094 0.459 60 N N -0.537 118.200 118.700 0.062 0.000 2.220 60 N HA 0.067 4.813 4.740 0.011 0.000 0.195 60 N C -1.781 173.725 175.510 -0.006 0.000 1.123 60 N CA -0.444 52.618 53.050 0.019 0.000 0.874 60 N CB 1.177 39.664 38.487 0.000 0.000 0.995 60 N HN -0.350 8.464 8.380 0.085 -0.383 0.498 61 K N -2.712 117.723 120.400 0.058 0.000 4.361 61 K HA -0.400 4.238 4.320 0.306 -0.135 0.294 61 K C -1.718 174.706 176.600 -0.295 0.000 0.970 61 K CA 1.137 57.413 56.287 -0.019 0.000 0.913 61 K CB -2.944 29.489 32.500 -0.110 0.000 1.583 61 K HN -0.225 8.020 8.250 0.128 0.082 0.438 62 S N -2.808 112.902 115.700 0.015 0.000 2.550 62 S HA 0.461 4.843 4.470 -0.236 -0.053 0.270 62 S C -1.598 173.125 174.600 0.205 0.000 1.145 62 S CA -1.203 56.974 58.200 -0.038 0.000 0.852 62 S CB 3.907 67.056 63.200 -0.085 0.000 1.119 62 S HN 0.239 8.597 8.310 0.278 0.119 0.465 63 I N 1.285 121.879 120.570 0.040 0.000 2.416 63 I HA -0.115 4.091 4.170 0.059 0.000 0.288 63 I C -1.440 174.543 176.117 -0.222 0.000 1.051 63 I CA 0.308 61.540 61.300 -0.113 0.000 1.375 63 I CB -0.082 37.657 38.000 -0.434 0.000 1.407 63 I HN 0.640 8.626 8.210 -0.130 0.147 0.516 64 N N 7.788 126.352 118.700 -0.227 0.000 2.483 64 N HA 0.577 5.518 4.740 -0.027 -0.217 0.267 64 N C -1.483 173.902 175.510 -0.209 0.000 0.998 64 N CA -0.626 52.380 53.050 -0.072 0.000 0.918 64 N CB 2.732 41.301 38.487 0.136 0.000 1.215 64 N HN 0.138 8.344 8.380 -0.290 0.000 0.500 65 V N 4.278 124.150 119.914 -0.071 0.000 2.376 65 V HA 0.800 4.877 4.120 -0.356 -0.171 0.287 65 V C -1.340 174.833 176.094 0.132 0.000 1.015 65 V CA -1.440 60.796 62.300 -0.107 0.000 0.834 65 V CB 0.690 32.553 31.823 0.067 0.000 1.001 65 V HN 0.752 8.858 8.190 0.048 0.113 0.428 66 Y N 2.663 122.993 120.300 0.051 0.000 2.562 66 Y HA 0.798 5.585 4.550 0.115 -0.168 0.345 66 Y C -2.088 173.863 175.900 0.086 0.000 1.045 66 Y CA -2.612 55.532 58.100 0.073 0.000 1.028 66 Y CB 3.153 41.628 38.460 0.025 0.000 1.297 66 Y HN 0.948 8.850 8.280 -0.631 0.000 0.463 67 S N 0.370 116.226 115.700 0.259 0.000 2.880 67 S HA 0.432 4.980 4.470 0.129 0.000 0.308 67 S C 0.241 174.930 174.600 0.148 0.000 1.195 67 S CA -1.738 56.563 58.200 0.169 0.000 0.866 67 S CB 2.149 65.442 63.200 0.156 0.000 1.254 67 S HN 0.204 8.697 8.310 0.305 0.000 0.571 68 K N -1.008 119.435 120.400 0.072 0.000 2.127 68 K HA -0.197 4.149 4.320 0.042 0.000 0.208 68 K C 1.058 177.664 176.600 0.011 0.000 1.047 68 K CA 2.459 58.760 56.287 0.024 0.000 0.927 68 K CB -0.012 32.470 32.500 -0.030 0.000 0.716 68 K HN 0.492 8.776 8.250 0.057 0.000 0.450 69 c N -4.373 114.227 118.600 0.001 0.000 3.785 69 c HA 0.223 4.812 4.570 0.030 0.000 0.312 69 c C -2.032 172.268 174.090 0.350 0.000 1.566 69 c CA -0.831 55.504 56.329 0.010 0.000 1.837 69 c CB 0.949 43.243 42.510 -0.360 0.000 2.826 69 c HN -0.455 7.746 8.230 0.014 0.037 0.667 70 I N -0.750 120.079 120.570 0.431 0.000 2.689 70 I HA 0.510 5.054 4.170 0.408 -0.129 0.299 70 I C -2.876 173.410 176.117 0.281 0.000 1.059 70 I CA -1.550 60.016 61.300 0.443 0.000 1.055 70 I CB 3.590 41.868 38.000 0.464 0.000 1.243 70 I HN -0.755 7.535 8.210 0.314 0.108 0.425 71 S N 6.942 122.764 115.700 0.205 0.000 2.721 71 S HA 0.408 5.007 4.470 0.215 0.000 0.264 71 S C -1.779 172.891 174.600 0.116 0.000 1.161 71 S CA -0.750 57.545 58.200 0.159 0.000 1.113 71 S CB 1.581 64.836 63.200 0.091 0.000 1.079 71 S HN 0.829 9.246 8.310 0.179 0.000 0.479 72 G N 2.864 111.745 108.800 0.135 0.000 2.643 72 G HA2 0.567 4.701 3.960 0.044 0.000 0.305 72 G HA3 0.567 4.558 3.960 0.051 0.000 0.305 72 G C -2.952 171.980 174.900 0.053 0.000 1.387 72 G CA -0.888 44.258 45.100 0.076 0.000 0.982 72 G HN 0.597 9.010 8.290 0.205 0.000 0.501 73 K N 3.302 123.696 120.400 -0.010 0.000 2.221 73 K HA 1.203 5.667 4.320 -0.100 -0.204 0.243 73 K C -1.624 174.825 176.600 -0.252 0.000 0.968 73 K CA -2.470 53.756 56.287 -0.101 0.000 0.846 73 K CB 3.558 36.007 32.500 -0.086 0.000 1.141 73 K HN -0.524 7.722 8.250 -0.007 0.000 0.434 74 A N -1.451 121.128 122.820 -0.402 0.000 2.610 74 A HA 0.870 5.078 4.320 -0.485 -0.179 0.291 74 A C -2.132 175.206 177.584 -0.410 0.000 1.086 74 A CA -0.971 50.696 52.037 -0.616 0.000 0.677 74 A CB 3.613 21.701 19.000 -1.519 0.000 1.278 74 A HN 0.290 8.260 8.150 -0.300 0.000 0.414 75 V N 1.021 120.708 119.914 -0.378 0.000 2.459 75 V HA 0.348 4.256 4.120 -0.354 0.000 0.295 75 V C -1.294 174.606 176.094 -0.323 0.000 1.029 75 V CA -1.305 60.795 62.300 -0.333 0.000 0.874 75 V CB 2.287 33.950 31.823 -0.267 0.000 0.985 75 V HN -0.088 7.869 8.190 -0.387 0.000 0.438 76 Y N 3.641 123.795 120.300 -0.243 0.000 2.361 76 Y HA 0.505 4.913 4.550 -0.500 -0.158 0.332 76 Y C -1.096 174.604 175.900 -0.332 0.000 1.101 76 Y CA -2.573 55.306 58.100 -0.368 0.000 1.137 76 Y CB 1.701 39.993 38.460 -0.279 0.000 1.207 76 Y HN 0.147 7.999 8.280 -0.714 0.000 0.463 77 S N 0.725 116.266 115.700 -0.265 0.000 2.632 77 S HA 0.286 4.735 4.470 -0.035 0.000 0.289 77 S C -2.074 172.308 174.600 -0.362 0.000 1.115 77 S CA -1.316 56.773 58.200 -0.185 0.000 0.889 77 S CB 3.308 66.450 63.200 -0.098 0.000 1.116 77 S HN -0.018 7.955 8.310 -0.380 0.109 0.486 78 F N -1.113 118.909 119.950 0.120 0.000 2.520 78 F HA 0.772 5.618 4.527 0.137 -0.236 0.322 78 F C 0.094 175.941 175.800 0.079 0.000 1.103 78 F CA -1.151 56.923 58.000 0.123 0.000 0.926 78 F CB 3.174 42.261 39.000 0.144 0.000 1.154 78 F HN 0.043 8.494 8.300 0.251 0.000 0.453 79 N N 2.740 121.588 118.700 0.247 0.000 2.558 79 N HA 0.094 4.923 4.740 0.148 0.000 0.285 79 N C -0.338 175.258 175.510 0.143 0.000 1.112 79 N CA -0.444 52.699 53.050 0.155 0.000 0.857 79 N CB 1.543 40.088 38.487 0.096 0.000 1.376 79 N HN 0.515 8.946 8.380 0.263 0.107 0.526 80 A N 6.398 129.290 122.820 0.120 0.000 2.822 80 A HA -0.285 4.078 4.320 0.071 0.000 0.287 80 A C 0.567 178.214 177.584 0.106 0.000 1.479 80 A CA 0.752 52.843 52.037 0.090 0.000 0.779 80 A CB -1.880 17.162 19.000 0.070 0.000 1.022 80 A HN 0.839 9.058 8.150 0.115 0.000 0.532 81 G N -6.476 102.413 108.800 0.148 0.000 2.199 81 G HA2 -0.324 3.722 3.960 0.143 0.000 0.254 81 G HA3 -0.324 3.697 3.960 0.102 0.000 0.254 81 G C -0.662 174.394 174.900 0.259 0.000 0.982 81 G CA -0.120 45.077 45.100 0.162 0.000 0.632 81 G HN 0.244 8.623 8.290 0.168 0.012 0.529 82 K N 2.032 122.578 120.400 0.243 0.000 2.349 82 K HA 0.127 4.584 4.320 0.228 0.000 0.288 82 K C -1.530 175.244 176.600 0.290 0.000 1.058 82 K CA -1.419 55.008 56.287 0.233 0.000 0.953 82 K CB -0.535 32.051 32.500 0.143 0.000 0.997 82 K HN -0.294 7.860 8.250 0.200 0.216 0.477 83 F N 8.335 128.365 119.950 0.134 0.000 2.411 83 F HA 0.437 4.870 4.527 -0.377 -0.132 0.355 83 F C -1.972 173.817 175.800 -0.018 0.000 1.117 83 F CA -0.835 57.133 58.000 -0.053 0.000 1.139 83 F CB 1.502 40.552 39.000 0.083 0.000 1.120 83 F HN 0.628 9.071 8.300 0.423 0.111 0.493 84 M N 6.114 125.290 119.600 -0.707 0.000 2.796 84 M HA 0.681 5.157 4.480 -0.334 -0.195 0.303 84 M C -1.306 174.599 176.300 -0.659 0.000 1.240 84 M CA -1.529 53.469 55.300 -0.503 0.000 0.831 84 M CB 4.591 37.054 32.600 -0.228 0.000 1.750 84 M HN 0.562 8.397 8.290 -0.759 0.000 0.484 85 G N -1.778 106.800 108.800 -0.370 0.000 2.505 85 G HA2 -0.012 3.869 3.960 -0.433 0.000 0.292 85 G HA3 -0.012 3.571 3.960 -0.627 0.000 0.292 85 G C -2.327 172.330 174.900 -0.406 0.000 1.332 85 G CA 0.018 44.836 45.100 -0.470 0.000 1.286 85 G HN -0.008 8.167 8.290 -0.191 0.000 0.606 86 N N 4.755 123.250 118.700 -0.342 0.000 2.401 86 N HA 0.064 4.760 4.740 -0.073 0.000 0.255 86 N C -1.521 173.802 175.510 -0.312 0.000 1.110 86 N CA -0.184 52.741 53.050 -0.209 0.000 0.949 86 N CB 0.954 39.356 38.487 -0.143 0.000 1.110 86 N HN -0.051 8.133 8.380 -0.326 0.000 0.490 87 F N 2.964 122.797 119.950 -0.195 0.000 2.377 87 F HA 0.197 4.728 4.527 -0.283 -0.174 0.328 87 F C 0.706 176.385 175.800 -0.200 0.000 1.094 87 F CA -0.096 57.739 58.000 -0.276 0.000 1.093 87 F CB 2.472 41.183 39.000 -0.483 0.000 1.214 87 F HN 0.116 8.498 8.300 0.137 0.000 0.518 88 N N 3.469 122.175 118.700 0.010 0.000 2.765 88 N HA 0.224 4.961 4.740 -0.005 0.000 0.277 88 N C -1.567 173.942 175.510 -0.003 0.000 1.750 88 N CA -0.119 52.924 53.050 -0.011 0.000 0.827 88 N CB 0.757 39.220 38.487 -0.041 0.000 1.200 88 N HN 0.849 9.125 8.380 -0.003 0.102 0.494 89 V N -0.224 119.684 119.914 -0.009 0.000 2.567 89 V HA 0.367 4.680 4.120 0.013 -0.186 0.289 89 V C -0.006 176.096 176.094 0.013 0.000 1.049 89 V CA -1.563 60.732 62.300 -0.007 0.000 0.969 89 V CB 0.574 32.370 31.823 -0.046 0.000 0.995 89 V HN -0.289 7.891 8.190 -0.015 0.000 0.471 90 K N 6.496 126.918 120.400 0.036 0.000 2.270 90 K HA 0.470 4.809 4.320 0.032 0.000 0.255 90 K C -1.700 174.948 176.600 0.080 0.000 0.936 90 K CA -0.825 55.489 56.287 0.045 0.000 0.809 90 K CB 2.856 35.381 32.500 0.042 0.000 1.131 90 K HN 1.132 9.298 8.250 0.049 0.114 0.427 91 E N 3.225 123.475 120.200 0.084 0.000 2.375 91 E HA 0.565 5.226 4.350 0.261 -0.154 0.280 91 E C -1.192 175.541 176.600 0.222 0.000 0.972 91 E CA -1.495 55.002 56.400 0.160 0.000 0.782 91 E CB 3.252 32.904 29.700 -0.081 0.000 1.229 91 E HN 0.037 8.435 8.360 0.063 0.000 0.439 92 V N -1.994 118.164 119.914 0.406 0.000 3.133 92 V HA 0.289 4.515 4.120 0.177 0.000 0.305 92 V C -0.538 175.774 176.094 0.364 0.000 1.084 92 V CA -1.613 60.861 62.300 0.291 0.000 1.089 92 V CB 0.135 32.060 31.823 0.169 0.000 1.073 92 V HN -0.163 8.360 8.190 0.555 0.000 0.477 93 D N 0.023 120.545 120.400 0.203 0.000 2.256 93 D HA 0.011 4.823 4.640 0.287 0.000 0.246 93 D C -0.001 176.369 176.300 0.116 0.000 1.042 93 D CA -0.488 53.623 54.000 0.185 0.000 0.841 93 D CB 1.910 42.775 40.800 0.109 0.000 1.223 93 D HN -0.076 8.376 8.370 0.138 0.000 0.470 94 G N 3.134 112.000 108.800 0.110 0.000 2.313 94 G HA2 -0.361 3.624 3.960 0.041 0.000 0.215 94 G HA3 -0.361 3.614 3.960 0.024 0.000 0.215 94 G C 0.173 175.061 174.900 -0.021 0.000 1.023 94 G CA 0.509 45.633 45.100 0.040 0.000 0.626 94 G HN 0.251 8.636 8.290 0.159 0.000 0.503 95 c N 1.937 120.472 118.600 -0.109 0.000 2.485 95 c HA -0.118 4.323 4.570 -0.215 0.000 0.278 95 c C 0.148 173.969 174.090 -0.448 0.000 1.356 95 c CA 0.549 56.677 56.329 -0.336 0.000 1.747 95 c CB -1.391 40.799 42.510 -0.533 0.000 2.001 95 c HN 0.192 8.316 8.230 -0.042 0.080 0.501 96 F N -2.674 117.279 119.950 0.006 0.000 2.713 96 F HA 0.268 4.794 4.527 -0.003 0.000 0.294 96 F C -0.535 175.263 175.800 -0.004 0.000 1.152 96 F CA -1.631 56.368 58.000 -0.002 0.000 1.385 96 F CB -1.770 37.224 39.000 -0.010 0.000 0.981 96 F HN -0.274 7.994 8.300 -0.052 0.000 0.514 97 M N -0.256 119.399 119.600 0.092 0.000 7.319 97 M HA -0.714 3.860 4.480 0.043 -0.068 0.318 97 M C -0.082 176.271 176.300 0.088 0.000 0.480 97 M CA 3.657 58.998 55.300 0.067 0.000 1.311 97 M CB -1.408 31.217 32.600 0.042 0.000 0.421 97 M HN -0.596 7.561 8.290 0.013 0.141 0.791 98 D N -4.130 116.310 120.400 0.066 0.000 2.559 98 D HA 0.177 4.852 4.640 0.059 0.000 0.296 98 D C 1.447 177.769 176.300 0.035 0.000 1.118 98 D CA 1.952 55.982 54.000 0.049 0.000 0.967 98 D CB 0.239 41.057 40.800 0.030 0.000 1.607 98 D HN 0.075 8.477 8.370 0.054 0.000 0.493 99 A N 0.054 122.892 122.820 0.030 0.000 2.067 99 A HA -0.002 4.315 4.320 -0.004 0.000 0.217 99 A C 1.929 179.524 177.584 0.018 0.000 1.156 99 A CA 2.770 54.814 52.037 0.012 0.000 0.683 99 A CB -0.583 18.424 19.000 0.011 0.000 0.808 99 A HN 0.194 8.365 8.150 0.035 0.000 0.455 100 Q N -0.511 119.321 119.800 0.054 0.000 2.123 100 Q HA -0.298 4.170 4.340 0.058 -0.093 0.199 100 Q C 2.496 178.534 176.000 0.063 0.000 0.966 100 Q CA 2.609 58.460 55.803 0.080 0.000 0.845 100 Q CB -0.164 28.653 28.738 0.133 0.000 0.907 100 Q HN -0.078 8.202 8.270 0.065 0.029 0.439 101 K N 0.955 121.400 120.400 0.074 0.000 2.057 101 K HA -0.273 3.949 4.320 -0.163 0.000 0.207 101 K C 2.391 178.935 176.600 -0.094 0.000 1.049 101 K CA 3.234 59.493 56.287 -0.047 0.000 0.931 101 K CB -0.226 32.269 32.500 -0.008 0.000 0.714 101 K HN -0.230 8.089 8.250 0.115 0.000 0.440 102 I N -0.741 119.797 120.570 -0.053 0.000 2.151 102 I HA -0.580 3.548 4.170 -0.071 0.000 0.243 102 I C 1.502 177.556 176.117 -0.106 0.000 1.080 102 I CA 3.760 65.016 61.300 -0.072 0.000 1.339 102 I CB -0.373 37.591 38.000 -0.060 0.000 1.039 102 I HN -0.207 7.989 8.210 -0.022 0.000 0.409 103 A N 0.039 122.805 122.820 -0.090 0.000 1.948 103 A HA -0.313 3.903 4.320 -0.173 0.000 0.220 103 A C 2.362 179.897 177.584 -0.082 0.000 1.177 103 A CA 3.174 55.160 52.037 -0.084 0.000 0.636 103 A CB -0.813 18.187 19.000 0.000 0.000 0.815 103 A HN 0.290 8.221 8.150 -0.054 0.187 0.449 104 I N -2.116 118.349 120.570 -0.175 0.000 2.406 104 I HA -0.498 3.399 4.170 -0.456 0.000 0.249 104 I C 1.473 177.340 176.117 -0.416 0.000 1.122 104 I CA 3.859 64.912 61.300 -0.410 0.000 1.431 104 I CB -0.297 37.402 38.000 -0.501 0.000 1.087 104 I HN -0.121 7.866 8.210 -0.144 0.136 0.424 105 D N 0.908 121.191 120.400 -0.195 0.000 2.097 105 D HA -0.326 4.313 4.640 -0.002 0.000 0.195 105 D C 2.056 178.353 176.300 -0.006 0.000 0.989 105 D CA 4.119 58.081 54.000 -0.062 0.000 0.827 105 D CB 0.075 40.849 40.800 -0.044 0.000 0.966 105 D HN 0.182 8.265 8.370 -0.176 0.182 0.456 106 K N -0.712 119.669 120.400 -0.033 0.000 2.020 106 K HA -0.383 3.956 4.320 0.032 0.000 0.212 106 K C 2.576 179.338 176.600 0.269 0.000 1.050 106 K CA 3.600 59.911 56.287 0.039 0.000 0.929 106 K CB 0.043 32.396 32.500 -0.245 0.000 0.714 106 K HN 0.148 8.233 8.250 -0.087 0.113 0.443 107 L N -1.461 119.899 121.223 0.230 0.000 2.017 107 L HA -0.229 4.258 4.340 0.245 0.000 0.208 107 L C 1.518 178.498 176.870 0.183 0.000 1.073 107 L CA 3.165 58.106 54.840 0.168 0.000 0.745 107 L CB -0.323 41.720 42.059 -0.026 0.000 0.894 107 L HN -0.062 8.051 8.230 0.097 0.175 0.432 108 F N -2.116 117.825 119.950 -0.016 0.000 2.234 108 F HA -0.189 4.210 4.527 -0.214 0.000 0.299 108 F C 3.140 178.950 175.800 0.018 0.000 1.087 108 F CA 0.862 58.754 58.000 -0.180 0.000 1.340 108 F CB -1.226 37.489 39.000 -0.474 0.000 1.031 108 F HN 0.526 8.627 8.300 -0.138 0.116 0.500 109 S N 0.175 116.016 115.700 0.234 0.000 2.428 109 S HA -0.302 4.273 4.470 0.176 0.000 0.230 109 S C 1.539 176.251 174.600 0.187 0.000 1.014 109 S CA 2.867 61.176 58.200 0.181 0.000 0.957 109 S CB -0.290 62.986 63.200 0.127 0.000 0.784 109 S HN 0.553 8.865 8.310 0.196 0.116 0.499 110 M N 1.751 121.478 119.600 0.213 0.000 2.065 110 M HA -0.479 4.096 4.480 0.159 0.000 0.259 110 M C 1.962 178.376 176.300 0.190 0.000 1.069 110 M CA 4.449 59.859 55.300 0.185 0.000 1.110 110 M CB -0.177 32.516 32.600 0.154 0.000 1.328 110 M HN -0.501 7.799 8.290 0.232 0.130 0.405 111 L N -3.070 118.318 121.223 0.275 0.000 2.042 111 L HA -0.232 4.255 4.340 0.245 0.000 0.210 111 L C 3.025 179.966 176.870 0.118 0.000 1.076 111 L CA 2.353 57.348 54.840 0.258 0.000 0.749 111 L CB -2.128 40.198 42.059 0.446 0.000 0.893 111 L HN -0.550 7.885 8.230 0.342 0.000 0.432 112 K N -2.327 118.170 120.400 0.161 0.000 2.211 112 K HA -0.253 4.082 4.320 0.024 0.000 0.203 112 K C 1.363 178.000 176.600 0.062 0.000 1.050 112 K CA 2.887 59.227 56.287 0.088 0.000 0.945 112 K CB -0.338 32.238 32.500 0.127 0.000 0.732 112 K HN -0.702 7.682 8.250 0.241 0.011 0.451 113 D N -3.216 117.236 120.400 0.087 0.000 2.323 113 D HA -0.090 4.586 4.640 0.059 0.000 0.209 113 D C -0.545 175.795 176.300 0.067 0.000 0.973 113 D CA 0.522 54.566 54.000 0.073 0.000 0.874 113 D CB 1.465 42.316 40.800 0.085 0.000 0.930 113 D HN -0.430 7.869 8.370 0.117 0.141 0.521 114 G N -1.498 107.347 108.800 0.075 0.000 2.607 114 G HA2 -0.286 3.880 3.960 0.056 0.000 0.613 114 G HA3 -0.286 3.721 3.960 0.078 0.000 0.613 114 G C -2.338 172.635 174.900 0.121 0.000 1.099 114 G CA -0.461 44.688 45.100 0.082 0.000 1.280 114 G HN -0.467 7.711 8.290 0.087 0.164 0.573 115 V N 4.923 124.941 119.914 0.173 0.000 2.439 115 V HA 0.521 4.867 4.120 0.129 -0.149 0.282 115 V C -1.438 174.806 176.094 0.249 0.000 1.039 115 V CA -1.283 61.134 62.300 0.194 0.000 0.913 115 V CB 2.885 34.837 31.823 0.215 0.000 0.983 115 V HN 0.339 8.634 8.190 0.175 0.000 0.460 116 V N 8.947 128.951 119.914 0.150 0.000 2.398 116 V HA 0.384 4.628 4.120 0.207 0.000 0.286 116 V C -1.996 174.123 176.094 0.043 0.000 1.026 116 V CA -2.332 60.046 62.300 0.130 0.000 0.868 116 V CB 2.568 34.447 31.823 0.095 0.000 0.982 116 V HN 1.120 9.264 8.190 0.100 0.107 0.443 117 L N 9.039 130.263 121.223 0.002 0.000 2.361 117 L HA 0.739 5.406 4.340 -0.111 -0.394 0.278 117 L C -0.052 176.764 176.870 -0.091 0.000 1.113 117 L CA -0.606 54.174 54.840 -0.099 0.000 0.849 117 L CB -0.690 41.245 42.059 -0.205 0.000 1.155 117 L HN 0.403 8.661 8.230 0.046 0.000 0.452 118 K N 1.978 122.320 120.400 -0.098 0.000 4.082 118 K HA 0.074 4.338 4.320 -0.095 0.000 0.511 118 K C -2.074 174.482 176.600 -0.073 0.000 1.119 118 K CA -0.212 56.027 56.287 -0.081 0.000 0.940 118 K CB 2.277 34.745 32.500 -0.053 0.000 1.402 118 K HN 0.223 8.404 8.250 -0.115 0.000 0.569 119 G N -0.609 108.152 108.800 -0.064 0.000 2.619 119 G HA2 0.192 4.124 3.960 -0.046 0.000 0.146 119 G HA3 0.192 4.114 3.960 -0.063 0.000 0.146 119 G C -2.667 172.206 174.900 -0.045 0.000 1.192 119 G CA 0.207 45.274 45.100 -0.055 0.000 1.063 119 G HN 0.147 8.398 8.290 -0.064 0.000 0.538 120 N N -0.690 117.984 118.700 -0.043 0.000 2.235 120 N HA 0.074 4.793 4.740 -0.035 0.000 0.293 120 N C -0.332 175.155 175.510 -0.038 0.000 1.083 120 N CA -0.584 52.445 53.050 -0.036 0.000 0.801 120 N CB 1.258 39.729 38.487 -0.027 0.000 1.559 120 N HN -0.036 8.317 8.380 -0.046 0.000 0.472 121 K N -3.050 117.329 120.400 -0.035 0.000 3.209 121 K HA -0.398 3.904 4.320 -0.030 0.000 0.289 121 K C -2.062 174.513 176.600 -0.041 0.000 1.191 121 K CA 1.052 57.319 56.287 -0.033 0.000 0.851 121 K CB -0.332 32.152 32.500 -0.028 0.000 1.242 121 K HN 0.256 8.487 8.250 -0.032 0.000 0.480 122 I N -2.527 118.013 120.570 -0.050 0.000 2.569 122 I HA 0.089 4.225 4.170 -0.056 0.000 0.296 122 I C -1.573 174.506 176.117 -0.064 0.000 1.028 122 I CA -0.882 60.381 61.300 -0.062 0.000 1.082 122 I CB 1.143 39.096 38.000 -0.079 0.000 1.264 122 I HN -0.472 7.660 8.210 -0.050 0.049 0.429 123 N N 3.897 122.558 118.700 -0.065 0.000 2.036 123 N HA 0.177 4.876 4.740 -0.069 0.000 0.228 123 N C -1.478 173.988 175.510 -0.073 0.000 1.368 123 N CA 0.310 53.321 53.050 -0.064 0.000 0.846 123 N CB 1.319 39.778 38.487 -0.047 0.000 1.145 123 N HN 0.165 8.507 8.380 -0.063 0.000 0.502 124 D N -4.256 116.093 120.400 -0.085 0.000 2.530 124 D HA 0.117 4.704 4.640 -0.088 0.000 0.253 124 D C -1.079 175.138 176.300 -0.139 0.000 1.338 124 D CA -0.265 53.681 54.000 -0.090 0.000 0.806 124 D CB 0.798 41.565 40.800 -0.055 0.000 1.160 124 D HN -0.306 8.012 8.370 -0.087 0.000 0.514 125 T N 0.414 114.869 114.554 -0.164 0.000 2.909 125 T HA 0.176 4.348 4.350 -0.297 0.000 0.299 125 T C -1.045 173.500 174.700 -0.258 0.000 1.073 125 T CA -0.709 61.256 62.100 -0.224 0.000 0.999 125 T CB 3.042 71.817 68.868 -0.156 0.000 1.098 125 T HN -0.754 7.401 8.240 -0.141 0.000 0.477 126 I N 3.694 124.049 120.570 -0.359 0.000 2.428 126 I HA 0.214 4.213 4.170 -0.286 0.000 0.296 126 I C -1.384 174.573 176.117 -0.267 0.000 0.985 126 I CA -0.544 60.551 61.300 -0.340 0.000 1.260 126 I CB 1.043 38.770 38.000 -0.456 0.000 1.389 126 I HN 0.063 8.005 8.210 -0.446 0.000 0.484 127 L N 3.631 124.725 121.223 -0.215 0.000 2.401 127 L HA 0.369 4.596 4.340 -0.189 0.000 0.266 127 L C -1.730 175.040 176.870 -0.167 0.000 0.991 127 L CA -1.162 53.572 54.840 -0.177 0.000 0.818 127 L CB 3.120 45.101 42.059 -0.131 0.000 1.321 127 L HN 0.180 8.286 8.230 -0.206 0.000 0.413 128 I N 1.905 122.371 120.570 -0.173 0.000 2.328 128 I HA 0.171 4.271 4.170 -0.116 0.000 0.287 128 I C -2.057 173.994 176.117 -0.110 0.000 1.012 128 I CA -0.422 60.787 61.300 -0.151 0.000 1.195 128 I CB 0.660 38.527 38.000 -0.222 0.000 1.350 128 I HN 0.847 8.847 8.210 -0.179 0.102 0.464 129 E N 9.181 129.349 120.200 -0.053 0.000 2.293 129 E HA 0.619 5.032 4.350 -0.060 -0.098 0.270 129 E C -2.326 174.280 176.600 0.009 0.000 0.879 129 E CA -1.756 54.623 56.400 -0.034 0.000 0.756 129 E CB 3.953 33.637 29.700 -0.026 0.000 1.208 129 E HN 0.226 8.571 8.360 -0.024 0.000 0.428 130 K N 5.077 125.485 120.400 0.012 0.000 2.557 130 K HA 0.368 4.717 4.320 0.048 0.000 0.261 130 K C -1.356 175.269 176.600 0.042 0.000 0.932 130 K CA -0.482 55.831 56.287 0.043 0.000 0.829 130 K CB 2.447 34.987 32.500 0.066 0.000 1.358 130 K HN 0.438 8.684 8.250 -0.007 0.000 0.430 131 D N 2.275 122.702 120.400 0.045 0.000 2.947 131 D HA -0.324 4.340 4.640 0.040 0.000 0.224 131 D C 0.216 176.535 176.300 0.031 0.000 1.132 131 D CA 1.155 55.179 54.000 0.041 0.000 0.801 131 D CB -1.112 39.718 40.800 0.049 0.000 1.097 131 D HN 0.718 9.117 8.370 0.048 0.000 0.431 132 G N -4.216 104.599 108.800 0.026 0.000 2.147 132 G HA2 -0.360 3.610 3.960 0.016 0.000 0.244 132 G HA3 -0.360 3.612 3.960 0.018 0.000 0.244 132 G C -1.218 173.690 174.900 0.013 0.000 1.005 132 G CA 0.016 45.127 45.100 0.018 0.000 0.713 132 G HN 0.254 8.534 8.290 0.029 0.028 0.515 133 E N -3.839 116.368 120.200 0.011 0.000 2.388 133 E HA 0.001 4.351 4.350 -0.000 0.000 0.280 133 E C -2.479 174.113 176.600 -0.013 0.000 1.019 133 E CA -1.448 54.954 56.400 0.003 0.000 0.806 133 E CB 2.628 32.336 29.700 0.013 0.000 1.246 133 E HN -0.623 7.711 8.360 0.014 0.035 0.443 134 V N 2.767 122.666 119.914 -0.026 0.000 2.530 134 V HA -0.066 4.138 4.120 -0.069 -0.125 0.282 134 V C -1.040 175.009 176.094 -0.075 0.000 1.048 134 V CA -0.429 61.837 62.300 -0.057 0.000 0.997 134 V CB 0.869 32.657 31.823 -0.058 0.000 0.987 134 V HN 0.395 8.575 8.190 -0.017 0.000 0.477 135 K N 3.688 123.991 120.400 -0.162 0.000 2.477 135 K HA 0.181 4.512 4.320 -0.120 -0.083 0.208 135 K C -1.137 175.227 176.600 -0.394 0.000 1.117 135 K CA -1.089 55.031 56.287 -0.279 0.000 1.039 135 K CB 1.671 33.889 32.500 -0.470 0.000 0.937 135 K HN 0.499 8.642 8.250 -0.179 0.000 0.570 136 L N 0.582 121.633 121.223 -0.287 0.000 2.568 136 L HA 0.880 5.348 4.340 -0.211 -0.255 0.257 136 L C -2.296 174.458 176.870 -0.193 0.000 1.024 136 L CA -0.765 53.925 54.840 -0.250 0.000 0.854 136 L CB 5.023 46.901 42.059 -0.300 0.000 1.460 136 L HN -0.138 7.956 8.230 -0.227 0.000 0.409 137 K N -1.329 118.965 120.400 -0.176 0.000 2.512 137 K HA 0.326 4.610 4.320 -0.204 -0.086 0.263 137 K C -2.208 174.276 176.600 -0.193 0.000 0.966 137 K CA -1.367 54.813 56.287 -0.178 0.000 0.851 137 K CB 3.766 36.189 32.500 -0.128 0.000 1.395 137 K HN 0.488 8.625 8.250 -0.153 0.021 0.440 138 L N 1.474 122.556 121.223 -0.236 0.000 2.264 138 L HA 0.310 4.599 4.340 -0.084 0.000 0.287 138 L C -1.059 175.733 176.870 -0.131 0.000 1.039 138 L CA -1.356 53.367 54.840 -0.196 0.000 0.829 138 L CB -1.823 40.001 42.059 -0.392 0.000 1.211 138 L HN 0.458 8.411 8.230 -0.261 0.120 0.427 139 I N -1.746 118.843 120.570 0.031 0.000 8.944 139 I HA -0.406 3.895 4.170 0.150 -0.041 0.128 139 I C -0.438 175.672 176.117 -0.013 0.000 1.865 139 I CA 0.737 62.073 61.300 0.059 0.000 2.037 139 I CB 0.214 38.236 38.000 0.036 0.000 3.926 139 I HN 0.763 8.913 8.210 0.101 0.121 0.169 140 R N 3.936 124.433 120.500 -0.005 0.000 4.680 140 R HA 0.140 4.454 4.340 -0.044 0.000 0.222 140 R C -0.120 176.158 176.300 -0.037 0.000 1.803 140 R CA -0.210 55.870 56.100 -0.032 0.000 1.560 140 R CB -1.821 28.457 30.300 -0.036 0.000 1.412 140 R HN 0.432 8.714 8.270 0.019 0.000 0.815 141 G N 1.708 110.477 108.800 -0.051 0.000 2.421 141 G HA2 -0.252 3.684 3.960 -0.041 0.000 0.216 141 G HA3 -0.252 3.665 3.960 -0.071 0.000 0.216 141 G C -0.288 174.583 174.900 -0.047 0.000 1.171 141 G CA 1.078 46.146 45.100 -0.054 0.000 0.775 141 G HN -0.169 8.003 8.290 -0.065 0.080 0.543 142 I N 0.000 120.539 120.570 -0.052 0.000 2.984 142 I HA 0.000 4.147 4.170 -0.038 0.000 0.288 142 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 142 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 142 I HN 0.000 8.173 8.210 -0.061 0.000 0.494