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 1blr_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE 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 P HA 0.000 4.589 4.420 0.281 0.000 0.216 1 P C 0.000 177.672 177.300 0.620 0.000 1.155 1 P CA 0.000 63.327 63.100 0.379 0.000 0.800 1 P CB 0.000 31.909 31.700 0.349 0.000 0.726 2 N N -2.069 116.930 118.700 0.498 0.000 1.373 2 N HA -0.401 4.534 4.740 0.325 0.000 0.152 2 N C 0.389 176.342 175.510 0.738 0.000 0.881 2 N CA 1.993 55.288 53.050 0.409 0.000 0.974 2 N CB -1.190 37.378 38.487 0.134 0.000 1.213 2 N HN -0.071 8.546 8.380 0.395 0.000 0.560 3 F N -6.788 113.419 119.950 0.429 0.000 2.528 3 F HA -0.394 4.389 4.527 0.427 0.000 0.684 3 F C -0.913 175.275 175.800 0.647 0.000 0.489 3 F CA 2.115 60.418 58.000 0.504 0.000 0.863 3 F CB -1.043 38.203 39.000 0.410 0.000 1.704 3 F HN 0.115 8.521 8.300 0.177 0.000 0.265 4 S N 2.711 118.794 115.700 0.639 0.000 2.737 4 S HA -0.377 4.321 4.470 0.379 0.000 0.315 4 S C -0.474 174.249 174.600 0.205 0.000 1.236 4 S CA 1.826 60.249 58.200 0.373 0.000 1.093 4 S CB 0.132 63.468 63.200 0.227 0.000 0.832 4 S HN -0.318 8.289 8.310 0.653 0.095 0.507 5 G N 4.203 113.048 108.800 0.075 0.000 2.337 5 G HA2 -0.185 3.637 3.960 -0.232 0.000 0.310 5 G HA3 -0.185 3.443 3.960 -0.554 0.000 0.310 5 G C -2.681 171.840 174.900 -0.632 0.000 1.534 5 G CA -0.685 44.212 45.100 -0.338 0.000 0.982 5 G HN -0.198 8.209 8.290 0.195 0.000 0.672 6 N N 0.194 118.548 118.700 -0.577 0.000 2.424 6 N HA -0.068 4.572 4.740 -0.168 0.000 0.257 6 N C -1.643 173.415 175.510 -0.754 0.000 1.250 6 N CA 0.382 53.185 53.050 -0.411 0.000 0.946 6 N CB 1.743 40.127 38.487 -0.172 0.000 1.175 6 N HN 0.218 8.328 8.380 -0.449 0.000 0.477 7 W N -1.096 120.269 121.300 0.108 0.000 2.957 7 W HA 0.676 5.701 4.660 0.157 -0.271 0.336 7 W C -0.866 175.805 176.519 0.254 0.000 1.087 7 W CA -1.808 55.650 57.345 0.188 0.000 1.235 7 W CB 3.196 32.763 29.460 0.178 0.000 1.399 7 W HN 0.094 8.388 8.180 0.190 0.000 0.480 8 K N 0.825 121.469 120.400 0.407 0.000 2.098 8 K HA 0.307 4.741 4.320 0.190 0.000 0.261 8 K C -0.641 176.013 176.600 0.090 0.000 0.987 8 K CA -1.345 55.070 56.287 0.213 0.000 0.916 8 K CB 1.620 34.186 32.500 0.109 0.000 1.039 8 K HN 0.418 8.906 8.250 0.397 0.000 0.455 9 I N 0.599 121.127 120.570 -0.069 0.000 2.634 9 I HA -0.177 3.470 4.170 -0.871 0.000 0.284 9 I C -0.279 175.679 176.117 -0.264 0.000 1.124 9 I CA 0.483 61.568 61.300 -0.359 0.000 1.417 9 I CB 0.510 38.388 38.000 -0.203 0.000 1.396 9 I HN 0.163 8.375 8.210 0.003 0.000 0.571 10 I N 7.360 127.715 120.570 -0.359 0.000 2.590 10 I HA 0.041 4.144 4.170 -0.110 0.000 0.283 10 I C -2.534 173.491 176.117 -0.153 0.000 1.154 10 I CA -0.330 60.868 61.300 -0.170 0.000 1.067 10 I CB 3.090 41.036 38.000 -0.090 0.000 1.243 10 I HN 0.417 8.263 8.210 -0.606 0.000 0.451 11 R N 3.577 124.018 120.500 -0.098 0.000 1.507 11 R HA -0.312 4.003 4.340 -0.042 0.000 0.404 11 R C -2.227 174.029 176.300 -0.073 0.000 1.291 11 R CA 0.865 56.927 56.100 -0.063 0.000 1.082 11 R CB -0.068 30.207 30.300 -0.042 0.000 3.235 11 R HN 0.407 8.628 8.270 -0.082 0.000 0.491 12 S N 1.863 117.537 115.700 -0.043 0.000 2.689 12 S HA 0.253 4.711 4.470 -0.020 0.000 0.274 12 S C -1.171 173.437 174.600 0.014 0.000 1.176 12 S CA 0.018 58.205 58.200 -0.023 0.000 1.014 12 S CB 1.139 64.317 63.200 -0.037 0.000 1.071 12 S HN 0.175 8.467 8.310 -0.030 0.000 0.478 13 E N 6.850 127.067 120.200 0.029 0.000 3.286 13 E HA 0.215 4.602 4.350 0.062 0.000 0.309 13 E C -1.997 174.638 176.600 0.058 0.000 1.174 13 E CA 0.761 57.189 56.400 0.046 0.000 0.984 13 E CB 0.956 30.672 29.700 0.028 0.000 1.401 13 E HN 0.646 9.020 8.360 0.023 0.000 0.388 14 N N -0.195 118.554 118.700 0.083 0.000 2.104 14 N HA 0.011 4.791 4.740 0.066 0.000 0.227 14 N C 0.090 175.683 175.510 0.137 0.000 1.321 14 N CA 0.032 53.129 53.050 0.077 0.000 0.877 14 N CB 1.176 39.686 38.487 0.037 0.000 1.117 14 N HN 0.118 8.558 8.380 0.101 0.000 0.486 15 F N 2.744 122.698 119.950 0.008 0.000 2.063 15 F HA -0.447 4.087 4.527 0.011 0.000 0.298 15 F C 0.874 176.678 175.800 0.007 0.000 1.109 15 F CA 2.852 60.857 58.000 0.008 0.000 1.212 15 F CB -0.431 38.573 39.000 0.006 0.000 0.973 15 F HN 0.236 8.685 8.300 0.248 0.000 0.480 16 E N -2.282 118.092 120.200 0.289 0.000 2.110 16 E HA -0.351 4.077 4.350 0.130 0.000 0.193 16 E C 1.749 178.423 176.600 0.123 0.000 0.988 16 E CA 2.886 59.370 56.400 0.140 0.000 0.804 16 E CB -1.211 28.518 29.700 0.049 0.000 0.745 16 E HN 0.279 8.782 8.360 0.237 0.000 0.458 17 E N -1.624 118.641 120.200 0.108 0.000 2.267 17 E HA -0.252 4.130 4.350 0.055 0.000 0.197 17 E C 1.739 178.382 176.600 0.072 0.000 0.998 17 E CA 2.313 58.755 56.400 0.070 0.000 0.830 17 E CB -0.608 29.125 29.700 0.054 0.000 0.751 17 E HN 0.334 8.681 8.360 0.117 0.084 0.491 18 L N -1.920 119.366 121.223 0.105 0.000 2.023 18 L HA -0.276 4.089 4.340 0.042 0.000 0.205 18 L C 1.522 178.447 176.870 0.092 0.000 1.073 18 L CA 2.833 57.720 54.840 0.079 0.000 0.745 18 L CB -0.159 41.935 42.059 0.058 0.000 0.900 18 L HN -0.326 7.817 8.230 0.155 0.179 0.435 19 L N -5.680 115.628 121.223 0.142 0.000 2.610 19 L HA -0.125 4.268 4.340 0.090 0.000 0.232 19 L C 1.302 178.210 176.870 0.064 0.000 1.149 19 L CA -0.063 54.840 54.840 0.105 0.000 0.872 19 L CB -2.625 39.508 42.059 0.122 0.000 0.992 19 L HN -0.524 7.832 8.230 0.210 0.000 0.447 20 K N -1.292 119.144 120.400 0.059 0.000 2.335 20 K HA 0.062 4.400 4.320 0.031 0.000 0.195 20 K C 2.183 178.801 176.600 0.030 0.000 1.058 20 K CA 2.547 58.857 56.287 0.038 0.000 0.988 20 K CB 0.717 33.239 32.500 0.037 0.000 0.880 20 K HN -0.268 7.897 8.250 0.073 0.129 0.513 21 V N -1.301 118.632 119.914 0.032 0.000 2.825 21 V HA -0.075 4.055 4.120 0.018 0.000 0.246 21 V C 1.361 177.466 176.094 0.018 0.000 1.068 21 V CA 2.147 64.459 62.300 0.021 0.000 1.088 21 V CB -0.370 31.464 31.823 0.019 0.000 0.733 21 V HN -0.413 7.802 8.190 0.041 0.000 0.468 22 L N -4.761 116.476 121.223 0.023 0.000 2.261 22 L HA 0.022 4.369 4.340 0.012 0.000 0.216 22 L C 1.066 177.945 176.870 0.015 0.000 1.114 22 L CA 1.122 55.973 54.840 0.018 0.000 0.777 22 L CB -0.229 41.845 42.059 0.025 0.000 0.910 22 L HN -0.609 7.640 8.230 0.031 0.000 0.440 23 G N -3.540 105.270 108.800 0.017 0.000 2.327 23 G HA2 -0.242 3.725 3.960 0.011 0.000 0.234 23 G HA3 -0.242 3.725 3.960 0.011 0.000 0.234 23 G C -0.461 174.448 174.900 0.015 0.000 1.884 23 G CA -0.881 44.227 45.100 0.013 0.000 1.132 23 G HN -0.550 7.704 8.290 0.021 0.048 0.633 24 V N 0.846 120.769 119.914 0.016 0.000 2.872 24 V HA -0.308 3.823 4.120 0.018 0.000 0.302 24 V C -0.457 175.644 176.094 0.010 0.000 1.166 24 V CA 1.432 63.741 62.300 0.014 0.000 1.298 24 V CB 0.507 32.338 31.823 0.013 0.000 0.894 24 V HN -0.512 7.687 8.190 0.016 0.000 0.509 25 N N 7.429 126.135 118.700 0.010 0.000 3.286 25 N HA -0.094 4.649 4.740 0.005 0.000 0.169 25 N C -0.979 174.535 175.510 0.006 0.000 1.375 25 N CA 0.547 53.601 53.050 0.007 0.000 1.093 25 N CB 0.038 38.529 38.487 0.007 0.000 1.659 25 N HN 0.070 8.520 8.380 0.011 -0.064 0.629 26 V N -2.617 117.299 119.914 0.004 0.000 0.539 26 V HA -0.352 3.768 4.120 -0.001 0.000 0.085 26 V C 0.249 176.344 176.094 0.001 0.000 2.808 26 V CA 1.953 64.254 62.300 0.001 0.000 3.796 26 V CB -1.136 30.688 31.823 0.002 0.000 1.154 26 V HN 0.022 8.214 8.190 0.004 0.000 1.168 27 M N -1.538 118.065 119.600 0.005 0.000 2.066 27 M HA -0.210 4.273 4.480 0.005 0.000 0.259 27 M C 0.607 176.905 176.300 -0.003 0.000 1.074 27 M CA 1.653 56.956 55.300 0.006 0.000 1.114 27 M CB 0.495 33.106 32.600 0.019 0.000 1.306 27 M HN -0.306 7.970 8.290 0.008 0.018 0.411 28 L N -4.146 117.077 121.223 -0.000 0.000 3.844 28 L HA -0.360 3.979 4.340 -0.002 0.000 0.580 28 L C -0.415 176.442 176.870 -0.023 0.000 1.156 28 L CA 0.827 55.662 54.840 -0.008 0.000 0.848 28 L CB -1.849 40.204 42.059 -0.010 0.000 1.283 28 L HN 0.197 8.431 8.230 0.006 0.000 0.803 29 R N -2.025 118.462 120.500 -0.022 0.000 3.863 29 R HA -0.531 3.773 4.340 -0.060 0.000 0.313 29 R C -0.160 176.079 176.300 -0.101 0.000 1.202 29 R CA 0.659 56.719 56.100 -0.067 0.000 0.852 29 R CB -1.720 28.533 30.300 -0.078 0.000 1.292 29 R HN 0.555 8.825 8.270 -0.001 0.000 0.519 30 K N -4.377 115.992 120.400 -0.052 0.000 2.914 30 K HA -0.353 4.028 4.320 -0.023 -0.075 0.253 30 K C -0.242 176.317 176.600 -0.068 0.000 0.986 30 K CA 1.131 57.389 56.287 -0.048 0.000 0.730 30 K CB -1.911 30.564 32.500 -0.041 0.000 1.228 30 K HN 0.118 8.261 8.250 -0.024 0.093 0.483 31 I N -5.424 115.105 120.570 -0.068 0.000 3.161 31 I HA -0.564 3.565 4.170 -0.067 0.000 0.126 31 I C -0.422 175.650 176.117 -0.076 0.000 0.947 31 I CA 1.678 62.940 61.300 -0.064 0.000 2.770 31 I CB -2.422 35.554 38.000 -0.040 0.000 0.963 31 I HN -0.313 7.810 8.210 -0.061 0.050 0.348 32 A N -1.148 121.601 122.820 -0.119 0.000 1.608 32 A HA 0.095 4.360 4.320 -0.092 0.000 0.188 32 A C -0.702 176.758 177.584 -0.205 0.000 2.043 32 A CA 0.744 52.710 52.037 -0.119 0.000 1.646 32 A CB 1.294 20.246 19.000 -0.079 0.000 1.588 32 A HN -0.295 7.758 8.150 -0.155 0.004 0.277 33 V N -2.242 117.461 119.914 -0.351 0.000 2.715 33 V HA 0.024 3.792 4.120 -0.586 0.000 0.299 33 V C -0.980 174.709 176.094 -0.676 0.000 1.054 33 V CA 0.326 62.167 62.300 -0.764 0.000 1.077 33 V CB 0.244 31.159 31.823 -1.513 0.000 0.972 33 V HN -0.713 7.297 8.190 -0.300 0.000 0.484 34 A N 8.068 130.556 122.820 -0.553 0.000 3.367 34 A HA 0.190 4.373 4.320 -0.229 0.000 0.109 34 A C -1.734 175.826 177.584 -0.039 0.000 1.346 34 A CA 0.304 52.201 52.037 -0.233 0.000 1.555 34 A CB 0.444 19.352 19.000 -0.153 0.000 1.386 34 A HN 0.125 7.968 8.150 -0.513 0.000 0.615 35 A N -0.976 121.830 122.820 -0.023 0.000 2.294 35 A HA 0.191 4.552 4.320 0.068 0.000 0.309 35 A C -1.311 176.280 177.584 0.012 0.000 1.002 35 A CA 0.566 52.621 52.037 0.030 0.000 1.043 35 A CB 0.908 19.928 19.000 0.034 0.000 1.358 35 A HN -0.111 8.006 8.150 -0.055 0.000 0.361 36 A N 2.171 125.004 122.820 0.021 0.000 2.070 36 A HA 0.670 4.992 4.320 0.004 0.000 0.202 36 A C 0.661 178.256 177.584 0.019 0.000 1.277 36 A CA 1.635 53.679 52.037 0.012 0.000 0.872 36 A CB 0.223 19.229 19.000 0.010 0.000 0.933 36 A HN 0.560 8.733 8.150 0.038 0.000 0.475 37 S N -1.855 113.863 115.700 0.029 0.000 2.855 37 S HA 0.173 4.656 4.470 0.022 0.000 0.308 37 S C -1.219 173.400 174.600 0.031 0.000 1.077 37 S CA -0.325 57.892 58.200 0.028 0.000 0.896 37 S CB 1.601 64.819 63.200 0.031 0.000 1.339 37 S HN -0.529 7.804 8.310 0.039 0.000 0.602 38 K N 2.228 122.647 120.400 0.032 0.000 2.389 38 K HA 0.414 4.751 4.320 0.027 0.000 0.261 38 K C -2.200 174.429 176.600 0.047 0.000 1.014 38 K CA -2.125 54.182 56.287 0.033 0.000 0.920 38 K CB 1.046 33.563 32.500 0.028 0.000 1.149 38 K HN 0.264 8.533 8.250 0.032 0.000 0.444 39 P HA 0.052 4.513 4.420 0.069 0.000 0.268 39 P C -1.741 175.624 177.300 0.108 0.000 1.541 39 P CA -0.505 62.639 63.100 0.073 0.000 1.093 39 P CB -0.322 31.421 31.700 0.072 0.000 1.551 40 A N 3.420 126.308 122.820 0.114 0.000 2.378 40 A HA 0.126 4.577 4.320 0.218 0.000 0.293 40 A C -2.000 175.697 177.584 0.188 0.000 1.250 40 A CA -1.277 50.862 52.037 0.169 0.000 0.915 40 A CB 2.667 21.742 19.000 0.124 0.000 1.402 40 A HN -0.301 7.902 8.150 0.089 0.000 0.502 41 V N -3.862 116.184 119.914 0.220 0.000 3.253 41 V HA 0.491 4.833 4.120 0.108 -0.158 0.300 41 V C -2.242 173.976 176.094 0.206 0.000 1.398 41 V CA -2.131 60.270 62.300 0.170 0.000 1.067 41 V CB 4.766 36.657 31.823 0.114 0.000 1.102 41 V HN -0.451 7.889 8.190 0.250 0.000 0.455 42 E N -0.547 119.775 120.200 0.204 0.000 2.367 42 E HA 0.319 4.791 4.350 0.203 0.000 0.292 42 E C -2.283 174.520 176.600 0.338 0.000 0.900 42 E CA -0.845 55.698 56.400 0.239 0.000 0.807 42 E CB 1.828 31.644 29.700 0.194 0.000 1.337 42 E HN -0.285 8.160 8.360 0.142 0.000 0.394 43 I N 4.596 125.406 120.570 0.400 0.000 2.488 43 I HA 0.450 5.036 4.170 0.414 -0.167 0.299 43 I C -0.296 176.062 176.117 0.402 0.000 0.984 43 I CA -1.086 60.488 61.300 0.456 0.000 1.250 43 I CB 2.332 40.685 38.000 0.589 0.000 1.389 43 I HN 0.263 8.707 8.210 0.391 0.000 0.488 44 K N 5.826 126.497 120.400 0.452 0.000 2.640 44 K HA 0.401 4.790 4.320 0.115 0.000 0.245 44 K C -2.230 174.443 176.600 0.122 0.000 0.962 44 K CA -0.886 55.506 56.287 0.175 0.000 0.896 44 K CB 1.558 33.979 32.500 -0.131 0.000 1.147 44 K HN 0.116 8.622 8.250 0.599 0.103 0.445 45 Q N 2.019 121.850 119.800 0.051 0.000 2.423 45 Q HA 0.258 4.510 4.340 -0.270 -0.074 0.278 45 Q C -1.330 174.536 176.000 -0.222 0.000 1.097 45 Q CA -1.422 54.271 55.803 -0.183 0.000 0.809 45 Q CB 3.483 32.097 28.738 -0.207 0.000 1.391 45 Q HN 0.219 8.543 8.270 0.091 0.000 0.428 46 E N 3.074 123.062 120.200 -0.353 0.000 2.914 46 E HA 0.189 4.450 4.350 -0.148 0.000 0.246 46 E C -0.237 176.206 176.600 -0.262 0.000 1.146 46 E CA -0.928 55.337 56.400 -0.224 0.000 0.803 46 E CB 0.857 30.461 29.700 -0.160 0.000 1.409 46 E HN 0.249 8.190 8.360 -0.524 0.105 0.392 47 G N 6.997 115.657 108.800 -0.233 0.000 2.527 47 G HA2 -0.398 3.528 3.960 -0.057 0.000 0.262 47 G HA3 -0.398 3.499 3.960 -0.105 0.000 0.262 47 G C -0.346 174.417 174.900 -0.229 0.000 1.153 47 G CA 1.118 46.130 45.100 -0.147 0.000 0.954 47 G HN 0.388 8.569 8.290 -0.182 0.000 0.552 48 D N 3.957 124.323 120.400 -0.057 0.000 2.349 48 D HA -0.106 5.001 4.640 0.779 0.000 0.224 48 D C -0.556 175.747 176.300 0.006 0.000 1.029 48 D CA 0.741 54.905 54.000 0.273 0.000 0.879 48 D CB 0.028 41.012 40.800 0.307 0.000 0.906 48 D HN 0.097 8.447 8.370 -0.033 0.000 0.528 49 T N 1.406 115.688 114.554 -0.454 0.000 2.856 49 T HA 0.077 4.324 4.350 -0.172 0.000 0.292 49 T C -1.404 172.719 174.700 -0.963 0.000 0.980 49 T CA 1.560 63.399 62.100 -0.435 0.000 1.091 49 T CB 0.806 69.514 68.868 -0.267 0.000 0.936 49 T HN -0.808 7.104 8.240 -0.430 0.070 0.503 50 F N 5.369 125.041 119.950 -0.463 0.000 2.599 50 F HA 0.204 4.731 4.527 -0.166 -0.099 0.311 50 F C -2.234 173.264 175.800 -0.504 0.000 1.076 50 F CA -1.022 56.699 58.000 -0.464 0.000 0.937 50 F CB 4.872 43.545 39.000 -0.545 0.000 1.282 50 F HN 0.489 8.373 8.300 -0.514 0.107 0.460 51 Y N -0.952 119.279 120.300 -0.114 0.000 2.477 51 Y HA 0.587 5.295 4.550 -0.094 -0.214 0.347 51 Y C -2.282 173.654 175.900 0.060 0.000 0.981 51 Y CA -2.478 55.587 58.100 -0.058 0.000 1.033 51 Y CB 4.146 42.574 38.460 -0.053 0.000 1.245 51 Y HN 0.041 8.476 8.280 0.258 0.000 0.455 52 I N 5.004 125.171 120.570 -0.672 0.000 2.563 52 I HA 0.198 4.215 4.170 -0.254 0.000 0.285 52 I C -2.498 173.229 176.117 -0.649 0.000 1.123 52 I CA -0.294 60.726 61.300 -0.466 0.000 1.059 52 I CB 2.809 40.686 38.000 -0.205 0.000 1.229 52 I HN -0.148 7.599 8.210 -0.773 0.000 0.442 53 K N 8.108 128.193 120.400 -0.525 0.000 2.414 53 K HA 0.422 4.555 4.320 -0.311 0.000 0.251 53 K C -0.960 175.583 176.600 -0.095 0.000 1.037 53 K CA -1.522 54.598 56.287 -0.279 0.000 0.980 53 K CB 1.806 34.265 32.500 -0.067 0.000 1.280 53 K HN 0.002 8.060 8.250 -0.320 0.000 0.451 54 T N 9.515 124.003 114.554 -0.110 0.000 2.875 54 T HA 0.202 4.543 4.350 -0.014 0.000 0.307 54 T C -0.655 174.038 174.700 -0.012 0.000 1.013 54 T CA 0.304 62.372 62.100 -0.052 0.000 0.970 54 T CB -1.094 67.716 68.868 -0.098 0.000 0.986 54 T HN -0.026 8.123 8.240 -0.153 0.000 0.536 55 S N 4.339 120.054 115.700 0.024 0.000 2.798 55 S HA 0.337 4.819 4.470 0.020 0.000 0.312 55 S C -1.038 173.591 174.600 0.048 0.000 1.122 55 S CA -1.502 56.717 58.200 0.031 0.000 0.949 55 S CB 2.560 65.781 63.200 0.036 0.000 1.235 55 S HN -0.335 8.000 8.310 0.042 0.000 0.552 56 T N -1.883 112.698 114.554 0.044 0.000 3.417 56 T HA 0.387 4.868 4.350 0.056 -0.098 0.279 56 T C -0.258 174.466 174.700 0.041 0.000 0.918 56 T CA 0.721 62.850 62.100 0.048 0.000 1.005 56 T CB 1.038 69.936 68.868 0.049 0.000 1.212 56 T HN 0.454 8.717 8.240 0.038 0.000 0.510 57 T N 0.996 115.571 114.554 0.035 0.000 3.607 57 T HA 0.304 4.672 4.350 0.030 0.000 0.295 57 T C -0.385 174.331 174.700 0.027 0.000 0.884 57 T CA 0.502 62.620 62.100 0.030 0.000 1.041 57 T CB 1.417 70.302 68.868 0.028 0.000 1.172 57 T HN -0.050 8.210 8.240 0.035 0.000 0.536 58 V N -0.221 119.710 119.914 0.027 0.000 3.503 58 V HA 0.356 4.489 4.120 0.022 0.000 0.294 58 V C -0.602 175.507 176.094 0.024 0.000 1.102 58 V CA -2.200 60.114 62.300 0.024 0.000 0.979 58 V CB 0.474 32.310 31.823 0.023 0.000 1.240 58 V HN -0.538 7.669 8.190 0.029 0.000 0.444 59 R N -0.159 120.354 120.500 0.021 0.000 2.861 59 R HA -0.198 4.156 4.340 0.023 0.000 0.268 59 R C -0.436 175.875 176.300 0.018 0.000 1.027 59 R CA 1.487 57.599 56.100 0.020 0.000 1.163 59 R CB 0.299 30.610 30.300 0.018 0.000 1.060 59 R HN 0.212 8.494 8.270 0.020 0.000 0.483 60 T N 0.401 114.965 114.554 0.015 0.000 2.693 60 T HA 0.320 4.673 4.350 0.006 0.000 0.304 60 T C -1.063 173.635 174.700 -0.003 0.000 1.471 60 T CA -0.762 61.342 62.100 0.006 0.000 0.993 60 T CB 2.425 71.296 68.868 0.005 0.000 1.554 60 T HN 0.089 8.340 8.240 0.018 0.000 0.496 61 T N 1.725 116.267 114.554 -0.021 0.000 2.942 61 T HA 0.289 4.626 4.350 -0.022 0.000 0.289 61 T C -1.784 172.867 174.700 -0.082 0.000 1.044 61 T CA -1.846 60.233 62.100 -0.035 0.000 1.023 61 T CB 1.728 70.579 68.868 -0.029 0.000 1.123 61 T HN 0.115 8.341 8.240 -0.024 0.000 0.512 62 E N 2.116 122.248 120.200 -0.115 0.000 2.366 62 E HA 0.520 4.830 4.350 -0.252 -0.111 0.278 62 E C -1.153 175.306 176.600 -0.235 0.000 0.923 62 E CA -1.653 54.602 56.400 -0.241 0.000 0.761 62 E CB 3.423 32.896 29.700 -0.378 0.000 1.231 62 E HN -0.056 8.255 8.360 -0.081 0.000 0.443 63 I N -1.724 118.686 120.570 -0.267 0.000 2.307 63 I HA 0.332 4.316 4.170 -0.310 0.000 0.287 63 I C -1.016 175.069 176.117 -0.054 0.000 1.054 63 I CA -0.987 60.160 61.300 -0.256 0.000 1.218 63 I CB -0.719 37.008 38.000 -0.455 0.000 1.398 63 I HN -0.043 7.993 8.210 -0.290 0.000 0.475 64 N N 7.172 125.846 118.700 -0.042 0.000 3.188 64 N HA 0.058 4.953 4.740 0.086 -0.103 0.279 64 N C -1.061 174.472 175.510 0.039 0.000 1.213 64 N CA -0.656 52.434 53.050 0.067 0.000 1.138 64 N CB -0.737 37.848 38.487 0.163 0.000 1.417 64 N HN 0.189 8.520 8.380 -0.081 0.000 0.526 65 F N 0.849 120.764 119.950 -0.058 0.000 2.695 65 F HA 0.441 4.991 4.527 0.038 0.000 0.392 65 F C -2.282 173.632 175.800 0.191 0.000 1.209 65 F CA -1.950 56.078 58.000 0.046 0.000 1.138 65 F CB 1.628 40.667 39.000 0.065 0.000 1.557 65 F HN -0.410 7.804 8.300 -0.072 0.043 0.496 66 K N -1.830 118.746 120.400 0.292 0.000 2.652 66 K HA 0.159 4.636 4.320 -0.010 -0.163 0.249 66 K C -1.243 175.702 176.600 0.575 0.000 0.986 66 K CA -1.098 55.317 56.287 0.213 0.000 0.867 66 K CB 1.408 33.997 32.500 0.148 0.000 1.201 66 K HN -0.080 8.658 8.250 0.813 0.000 0.450 67 V N 3.651 123.987 119.914 0.702 0.000 2.931 67 V HA -0.567 3.808 4.120 0.426 0.000 0.290 67 V C 1.368 177.662 176.094 0.333 0.000 1.315 67 V CA 2.147 64.730 62.300 0.471 0.000 1.393 67 V CB -0.218 31.770 31.823 0.274 0.000 0.887 67 V HN -0.005 8.654 8.190 0.781 0.000 0.520 68 G N 4.705 113.602 108.800 0.162 0.000 2.163 68 G HA2 -0.361 3.641 3.960 0.069 0.000 0.213 68 G HA3 -0.361 3.703 3.960 0.172 0.000 0.213 68 G C -1.360 173.596 174.900 0.092 0.000 0.991 68 G CA -0.210 44.964 45.100 0.123 0.000 0.653 68 G HN 0.161 8.473 8.290 0.038 0.000 0.518 69 E N -1.745 118.519 120.200 0.106 0.000 2.433 69 E HA 0.311 4.690 4.350 0.048 0.000 0.273 69 E C -2.020 174.541 176.600 -0.065 0.000 0.950 69 E CA -1.892 54.563 56.400 0.092 0.000 0.796 69 E CB 3.560 33.401 29.700 0.235 0.000 1.330 69 E HN -0.233 8.160 8.360 0.140 0.051 0.455 70 E N -1.984 118.170 120.200 -0.076 0.000 2.281 70 E HA 0.255 4.220 4.350 -0.738 -0.057 0.262 70 E C -1.369 175.221 176.600 -0.017 0.000 0.933 70 E CA -1.463 54.745 56.400 -0.321 0.000 0.809 70 E CB 2.193 31.754 29.700 -0.231 0.000 1.242 70 E HN 0.201 8.570 8.360 0.015 0.000 0.418 71 F N -0.846 119.045 119.950 -0.098 0.000 2.697 71 F HA 0.390 4.909 4.527 -0.014 0.000 0.386 71 F C -0.383 175.390 175.800 -0.045 0.000 1.154 71 F CA -2.865 55.105 58.000 -0.051 0.000 1.108 71 F CB 1.677 40.643 39.000 -0.058 0.000 1.429 71 F HN -0.119 7.639 8.300 -0.701 0.121 0.509 72 E N -1.537 118.786 120.200 0.204 0.000 2.336 72 E HA 0.251 4.629 4.350 0.046 0.000 0.267 72 E C -1.159 175.491 176.600 0.083 0.000 0.906 72 E CA -0.786 55.668 56.400 0.089 0.000 0.781 72 E CB 2.861 32.600 29.700 0.064 0.000 1.261 72 E HN 0.180 8.692 8.360 0.253 0.000 0.436 73 E N -0.798 119.429 120.200 0.045 0.000 2.388 73 E HA 0.173 4.547 4.350 0.041 0.000 0.269 73 E C -2.525 174.085 176.600 0.018 0.000 1.172 73 E CA -0.519 55.904 56.400 0.038 0.000 0.887 73 E CB 3.472 33.202 29.700 0.050 0.000 1.544 73 E HN 0.038 8.413 8.360 0.026 0.000 0.451 74 Q N -1.583 118.226 119.800 0.016 0.000 2.331 74 Q HA 0.262 4.603 4.340 0.003 0.000 0.272 74 Q C -0.579 175.424 176.000 0.006 0.000 1.062 74 Q CA -1.119 54.688 55.803 0.008 0.000 0.806 74 Q CB 3.253 31.996 28.738 0.009 0.000 1.312 74 Q HN 0.274 8.557 8.270 0.020 0.000 0.431 75 T N 1.792 116.346 114.554 0.000 0.000 2.715 75 T HA 0.028 4.378 4.350 0.000 0.000 0.320 75 T C 0.730 175.432 174.700 0.003 0.000 1.046 75 T CA -1.132 60.968 62.100 -0.000 0.000 0.983 75 T CB 0.669 69.534 68.868 -0.005 0.000 1.183 75 T HN -0.035 8.203 8.240 -0.003 0.000 0.522 76 V N -0.840 119.077 119.914 0.004 0.000 2.283 76 V HA -0.191 3.934 4.120 0.009 0.000 0.243 76 V C -0.241 175.857 176.094 0.006 0.000 1.039 76 V CA 2.652 64.957 62.300 0.008 0.000 1.016 76 V CB 0.206 32.035 31.823 0.010 0.000 0.650 76 V HN 0.342 8.534 8.190 0.002 0.000 0.449 77 D N -4.317 116.086 120.400 0.004 0.000 2.886 77 D HA 0.055 4.697 4.640 0.003 0.000 0.216 77 D C -0.053 176.248 176.300 0.000 0.000 1.256 77 D CA 0.218 54.220 54.000 0.003 0.000 0.844 77 D CB 2.180 42.983 40.800 0.005 0.000 1.669 77 D HN -0.539 7.833 8.370 0.003 0.000 0.513 78 G N 3.268 112.068 108.800 -0.001 0.000 2.483 78 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.196 78 G HA3 -0.152 3.805 3.960 -0.004 0.000 0.196 78 G C -1.340 173.557 174.900 -0.005 0.000 2.335 78 G CA -0.061 45.037 45.100 -0.003 0.000 1.576 78 G HN 0.181 8.471 8.290 -0.000 0.000 0.499 79 R N 0.725 121.221 120.500 -0.007 0.000 2.795 79 R HA 0.540 4.877 4.340 -0.006 0.000 0.268 79 R C -2.737 173.558 176.300 -0.008 0.000 1.041 79 R CA -2.678 53.417 56.100 -0.008 0.000 0.927 79 R CB 2.396 32.689 30.300 -0.012 0.000 1.235 79 R HN -0.068 8.198 8.270 -0.007 0.000 0.463 80 P HA 0.089 4.507 4.420 -0.004 0.000 0.297 80 P C -1.649 175.642 177.300 -0.015 0.000 1.303 80 P CA -0.329 62.766 63.100 -0.008 0.000 0.753 80 P CB 1.108 32.805 31.700 -0.006 0.000 1.281 81 C N -6.547 112.744 119.300 -0.015 0.000 3.254 81 C HA 0.411 4.930 4.460 -0.038 -0.082 0.405 81 C C -2.128 172.844 174.990 -0.030 0.000 1.027 81 C CA -1.402 57.598 59.018 -0.029 0.000 1.192 81 C CB 3.220 30.942 27.740 -0.029 0.000 1.567 81 C HN 0.218 8.444 8.230 -0.008 0.000 0.582 82 K N 0.524 120.890 120.400 -0.057 0.000 2.312 82 K HA 0.730 5.033 4.320 -0.028 0.000 0.236 82 K C -1.478 175.032 176.600 -0.150 0.000 1.079 82 K CA -2.083 54.161 56.287 -0.072 0.000 0.900 82 K CB 2.599 35.052 32.500 -0.077 0.000 1.297 82 K HN 0.365 8.574 8.250 -0.069 0.000 0.498 83 S N -2.515 113.031 115.700 -0.257 0.000 2.720 83 S HA 0.440 4.820 4.470 -0.383 -0.140 0.287 83 S C -1.391 172.771 174.600 -0.729 0.000 1.168 83 S CA -1.709 56.207 58.200 -0.474 0.000 0.832 83 S CB 3.789 66.696 63.200 -0.488 0.000 1.166 83 S HN -0.051 8.021 8.310 -0.227 0.102 0.493 84 L N -0.056 120.645 121.223 -0.870 0.000 2.795 84 L HA 0.234 4.157 4.340 -0.972 -0.166 0.260 84 L C -1.846 174.510 176.870 -0.857 0.000 0.935 84 L CA 0.472 54.818 54.840 -0.823 0.000 0.985 84 L CB 3.634 45.404 42.059 -0.481 0.000 1.433 84 L HN 0.280 8.007 8.230 -0.839 0.000 0.447 85 V N 6.228 125.604 119.914 -0.897 0.000 2.567 85 V HA 0.468 4.177 4.120 -1.036 -0.210 0.289 85 V C -1.127 174.620 176.094 -0.579 0.000 1.049 85 V CA -0.201 61.599 62.300 -0.833 0.000 0.969 85 V CB 1.468 32.838 31.823 -0.756 0.000 0.995 85 V HN 0.031 7.666 8.190 -0.926 0.000 0.471 86 K N 4.602 124.607 120.400 -0.657 0.000 2.152 86 K HA 0.333 4.385 4.320 -0.447 0.000 0.257 86 K C -1.936 174.206 176.600 -0.762 0.000 0.961 86 K CA -1.473 54.497 56.287 -0.528 0.000 0.816 86 K CB 4.029 36.365 32.500 -0.273 0.000 1.501 86 K HN -0.100 7.585 8.250 -0.762 0.108 0.417 87 W N -2.684 118.556 121.300 -0.100 0.000 3.164 87 W HA 0.318 5.026 4.660 -0.077 -0.095 0.325 87 W C -0.241 176.254 176.519 -0.041 0.000 1.228 87 W CA -0.419 56.888 57.345 -0.063 0.000 1.024 87 W CB 2.644 32.090 29.460 -0.023 0.000 1.534 87 W HN -0.030 8.179 8.180 0.050 0.000 0.614 88 E N -0.796 119.590 120.200 0.310 0.000 3.454 88 E HA 0.160 4.577 4.350 0.112 0.000 0.208 88 E C -0.164 176.526 176.600 0.150 0.000 1.153 88 E CA 0.952 57.449 56.400 0.161 0.000 1.553 88 E CB 1.617 31.389 29.700 0.120 0.000 1.423 88 E HN 0.082 8.716 8.360 0.457 0.000 0.662 89 S N -1.067 114.739 115.700 0.177 0.000 3.039 89 S HA 0.122 4.640 4.470 0.080 0.000 0.251 89 S C 0.668 175.318 174.600 0.084 0.000 1.064 89 S CA 0.619 58.885 58.200 0.111 0.000 0.822 89 S CB 1.929 65.189 63.200 0.100 0.000 0.802 89 S HN -0.322 8.134 8.310 0.244 0.000 0.519 90 E N -3.032 117.248 120.200 0.133 0.000 1.187 90 E HA -0.059 4.156 4.350 -0.224 0.000 0.208 90 E C -0.448 176.248 176.600 0.161 0.000 1.023 90 E CA 0.549 56.942 56.400 -0.011 0.000 0.949 90 E CB -0.192 29.487 29.700 -0.035 0.000 4.811 90 E HN 0.046 8.621 8.360 0.238 -0.072 0.630 91 N N -0.073 118.809 118.700 0.303 0.000 2.184 91 N HA 0.222 5.589 4.740 0.778 -0.160 0.206 91 N C -1.258 174.607 175.510 0.591 0.000 1.151 91 N CA -0.272 53.053 53.050 0.458 0.000 0.878 91 N CB 2.043 40.617 38.487 0.144 0.000 1.014 91 N HN -0.540 7.973 8.380 0.222 0.000 0.512 92 K N 1.302 122.026 120.400 0.539 0.000 2.394 92 K HA 0.505 5.258 4.320 0.465 -0.153 0.260 92 K C -2.451 174.392 176.600 0.405 0.000 0.967 92 K CA -1.260 55.287 56.287 0.432 0.000 0.855 92 K CB 1.446 34.081 32.500 0.224 0.000 1.101 92 K HN -0.920 7.636 8.250 0.466 -0.027 0.433 93 M N 4.220 123.967 119.600 0.245 0.000 2.664 93 M HA 0.388 4.822 4.480 -0.176 -0.059 0.314 93 M C -1.559 174.625 176.300 -0.193 0.000 1.200 93 M CA -1.136 54.031 55.300 -0.222 0.000 0.916 93 M CB 2.736 34.747 32.600 -0.982 0.000 1.717 93 M HN 0.986 9.403 8.290 0.386 0.104 0.470 94 V N -6.444 113.214 119.914 -0.427 0.000 3.240 94 V HA 0.503 4.519 4.120 -0.354 -0.109 0.306 94 V C -0.822 174.601 176.094 -1.119 0.000 1.227 94 V CA -3.417 58.565 62.300 -0.530 0.000 1.047 94 V CB 2.941 34.545 31.823 -0.366 0.000 1.203 94 V HN 0.304 8.061 8.190 -0.517 0.124 0.471 95 C N 1.586 120.169 119.300 -1.194 0.000 3.166 95 C HA 0.283 4.160 4.460 -1.253 -0.169 0.277 95 C C -1.396 173.039 174.990 -0.925 0.000 0.984 95 C CA -0.477 57.634 59.018 -1.511 0.000 1.142 95 C CB -0.014 25.828 27.740 -3.164 0.000 1.721 95 C HN 0.406 8.146 8.230 -0.816 0.000 0.628 96 E N 4.811 124.638 120.200 -0.621 0.000 2.292 96 E HA -0.149 3.990 4.350 -0.350 0.000 0.265 96 E C -1.392 174.982 176.600 -0.376 0.000 1.093 96 E CA 0.085 56.242 56.400 -0.406 0.000 0.922 96 E CB 0.451 29.969 29.700 -0.302 0.000 1.001 96 E HN -0.068 7.932 8.360 -0.599 0.000 0.444 97 Q N 6.647 126.268 119.800 -0.299 0.000 2.290 97 Q HA 0.412 4.724 4.340 -0.266 -0.131 0.259 97 Q C -0.359 175.549 176.000 -0.153 0.000 0.941 97 Q CA -0.794 54.874 55.803 -0.225 0.000 0.912 97 Q CB 1.717 30.361 28.738 -0.157 0.000 1.244 97 Q HN -0.044 7.976 8.270 -0.270 0.088 0.441 98 K N 2.088 122.406 120.400 -0.137 0.000 2.350 98 K HA 0.434 4.701 4.320 -0.089 0.000 0.241 98 K C -1.593 174.963 176.600 -0.074 0.000 0.994 98 K CA -1.742 54.486 56.287 -0.099 0.000 0.839 98 K CB 2.986 35.425 32.500 -0.102 0.000 1.244 98 K HN 0.278 8.434 8.250 -0.155 0.000 0.443 99 L N -3.686 117.504 121.223 -0.056 0.000 2.912 99 L HA 0.285 4.701 4.340 -0.040 -0.100 0.240 99 L C 0.569 177.416 176.870 -0.038 0.000 1.262 99 L CA -0.777 54.038 54.840 -0.041 0.000 1.058 99 L CB -1.081 40.960 42.059 -0.031 0.000 1.383 99 L HN 0.302 8.499 8.230 -0.055 0.000 0.512 100 L N -5.222 115.973 121.223 -0.047 0.000 4.555 100 L HA -0.415 3.896 4.340 -0.047 0.000 0.431 100 L C -0.006 176.844 176.870 -0.035 0.000 1.136 100 L CA 1.099 55.914 54.840 -0.041 0.000 0.972 100 L CB -1.732 40.308 42.059 -0.032 0.000 1.999 100 L HN 0.093 8.195 8.230 -0.058 0.093 0.900 101 K N -3.795 116.583 120.400 -0.035 0.000 2.813 101 K HA 0.039 4.341 4.320 -0.030 0.000 0.172 101 K C -1.237 175.345 176.600 -0.031 0.000 2.133 101 K CA 0.142 56.412 56.287 -0.030 0.000 1.411 101 K CB 1.834 34.319 32.500 -0.023 0.000 2.404 101 K HN -0.335 7.824 8.250 -0.040 0.067 0.565 102 G N -0.209 108.572 108.800 -0.031 0.000 2.892 102 G HA2 -0.296 3.646 3.960 -0.031 0.000 0.686 102 G HA3 -0.296 3.643 3.960 -0.035 0.000 0.686 102 G C 0.023 174.909 174.900 -0.024 0.000 1.244 102 G CA 0.590 45.672 45.100 -0.031 0.000 0.947 102 G HN -0.480 7.791 8.290 -0.031 0.000 0.584 103 E N 2.279 122.467 120.200 -0.021 0.000 2.354 103 E HA -0.026 4.314 4.350 -0.016 0.000 0.203 103 E C 0.305 176.895 176.600 -0.016 0.000 0.841 103 E CA -0.163 56.227 56.400 -0.016 0.000 1.046 103 E CB 1.193 30.886 29.700 -0.013 0.000 1.040 103 E HN 0.361 8.708 8.360 -0.022 0.000 0.504 104 G N 0.703 109.493 108.800 -0.017 0.000 2.607 104 G HA2 0.225 4.176 3.960 -0.015 0.000 0.162 104 G HA3 0.225 4.178 3.960 -0.012 0.000 0.162 104 G C -1.676 173.213 174.900 -0.019 0.000 1.583 104 G CA 0.122 45.212 45.100 -0.015 0.000 0.779 104 G HN -0.221 8.059 8.290 -0.018 0.000 0.747 105 P HA 0.196 4.603 4.420 -0.022 0.000 0.323 105 P C -1.951 175.332 177.300 -0.029 0.000 1.309 105 P CA -0.565 62.522 63.100 -0.021 0.000 0.739 105 P CB 1.364 33.054 31.700 -0.015 0.000 1.454 106 K N -3.718 116.663 120.400 -0.033 0.000 2.672 106 K HA 0.143 4.439 4.320 -0.041 0.000 0.295 106 K C -1.754 174.820 176.600 -0.045 0.000 1.042 106 K CA -0.218 56.043 56.287 -0.044 0.000 0.869 106 K CB 2.794 35.260 32.500 -0.057 0.000 1.541 106 K HN -0.087 8.145 8.250 -0.029 0.000 0.396 107 T N -1.402 113.119 114.554 -0.055 0.000 2.952 107 T HA 0.577 5.036 4.350 -0.032 -0.128 0.286 107 T C -0.691 173.959 174.700 -0.085 0.000 1.024 107 T CA -2.203 59.868 62.100 -0.048 0.000 1.029 107 T CB 1.857 70.706 68.868 -0.033 0.000 1.094 107 T HN -0.270 7.932 8.240 -0.063 0.000 0.515 108 S N -3.072 112.587 115.700 -0.067 0.000 2.701 108 S HA 0.531 5.108 4.470 -0.282 -0.276 0.267 108 S C -2.163 172.423 174.600 -0.025 0.000 1.034 108 S CA -0.416 57.687 58.200 -0.161 0.000 0.867 108 S CB 1.780 64.871 63.200 -0.181 0.000 1.123 108 S HN 0.032 8.335 8.310 -0.011 0.000 0.470 109 W N -2.965 118.256 121.300 -0.132 0.000 3.571 109 W HA 0.316 4.985 4.660 -0.095 -0.066 0.294 109 W C -2.460 173.978 176.519 -0.135 0.000 1.257 109 W CA -1.074 56.200 57.345 -0.118 0.000 1.206 109 W CB 3.112 32.505 29.460 -0.113 0.000 1.325 109 W HN 0.003 7.751 8.180 -0.539 0.108 0.546 110 T N -0.105 114.702 114.554 0.422 0.000 2.906 110 T HA 0.418 5.057 4.350 0.246 -0.141 0.302 110 T C -0.306 174.603 174.700 0.348 0.000 1.002 110 T CA -1.251 61.036 62.100 0.312 0.000 0.988 110 T CB 2.134 71.053 68.868 0.085 0.000 0.972 110 T HN 0.123 8.457 8.240 0.332 0.105 0.447 111 R N 6.104 126.876 120.500 0.454 0.000 2.265 111 R HA 0.225 4.598 4.340 0.055 0.000 0.314 111 R C -1.584 174.948 176.300 0.386 0.000 1.053 111 R CA -0.013 56.245 56.100 0.262 0.000 0.931 111 R CB 1.139 31.572 30.300 0.223 0.000 1.024 111 R HN 0.335 9.021 8.270 0.693 0.000 0.457 112 E N 4.083 124.341 120.200 0.096 0.000 2.312 112 E HA 0.956 5.620 4.350 0.184 -0.204 0.267 112 E C -2.017 174.395 176.600 -0.314 0.000 0.894 112 E CA -2.428 53.976 56.400 0.006 0.000 0.773 112 E CB 4.328 34.050 29.700 0.036 0.000 1.241 112 E HN 0.286 8.520 8.360 -0.033 0.106 0.432 113 L N 2.261 123.262 121.223 -0.370 0.000 2.331 113 L HA 0.210 4.275 4.340 -0.457 0.000 0.268 113 L C -1.114 175.666 176.870 -0.151 0.000 1.015 113 L CA -1.721 52.886 54.840 -0.388 0.000 0.807 113 L CB 2.000 43.775 42.059 -0.473 0.000 1.293 113 L HN -0.154 7.944 8.230 -0.221 0.000 0.451 114 T N -0.804 113.698 114.554 -0.087 0.000 3.295 114 T HA 0.104 4.443 4.350 -0.018 0.000 0.331 114 T C -1.349 173.357 174.700 0.010 0.000 1.142 114 T CA -0.746 61.340 62.100 -0.024 0.000 1.078 114 T CB 2.076 70.935 68.868 -0.015 0.000 1.150 114 T HN -0.058 8.131 8.240 -0.085 0.000 0.465 115 N N 4.634 123.344 118.700 0.017 0.000 3.013 115 N HA -0.415 4.341 4.740 0.026 0.000 0.183 115 N C -0.772 174.762 175.510 0.041 0.000 0.363 115 N CA 2.807 55.874 53.050 0.029 0.000 1.873 115 N CB -0.459 38.048 38.487 0.033 0.000 1.363 115 N HN 0.558 8.946 8.380 0.012 0.000 0.392 116 D N 1.088 121.524 120.400 0.060 0.000 3.244 116 D HA 0.126 4.816 4.640 0.084 0.000 0.292 116 D C -1.928 174.443 176.300 0.119 0.000 1.652 116 D CA 0.827 54.875 54.000 0.079 0.000 0.803 116 D CB 1.084 41.918 40.800 0.056 0.000 1.390 116 D HN -0.025 8.383 8.370 0.064 0.000 0.528 117 G N -2.111 106.789 108.800 0.166 0.000 4.571 117 G HA2 -0.026 4.174 3.960 0.400 0.000 0.226 117 G HA3 -0.026 4.037 3.960 0.172 0.000 0.226 117 G C -1.863 173.205 174.900 0.280 0.000 1.529 117 G CA 0.768 46.025 45.100 0.261 0.000 1.161 117 G HN -0.462 7.907 8.290 0.132 0.000 0.572 118 E N 1.199 121.514 120.200 0.191 0.000 3.386 118 E HA 0.397 5.049 4.350 0.151 -0.212 0.236 118 E C -1.873 174.693 176.600 -0.056 0.000 1.227 118 E CA -1.389 55.069 56.400 0.095 0.000 0.970 118 E CB 2.228 31.958 29.700 0.050 0.000 1.343 118 E HN -0.451 7.998 8.360 0.149 0.000 0.397 119 L N 3.726 124.817 121.223 -0.221 0.000 2.363 119 L HA 0.145 4.369 4.340 -0.552 -0.215 0.286 119 L C -0.575 176.144 176.870 -0.251 0.000 1.106 119 L CA -0.326 54.154 54.840 -0.599 0.000 0.859 119 L CB 0.997 42.031 42.059 -1.708 0.000 1.223 119 L HN -0.293 7.832 8.230 -0.057 0.071 0.446 120 I N 2.964 123.449 120.570 -0.142 0.000 2.301 120 I HA 0.268 4.660 4.170 0.133 -0.142 0.292 120 I C -1.958 174.138 176.117 -0.036 0.000 1.046 120 I CA -1.371 59.931 61.300 0.003 0.000 1.282 120 I CB 0.440 38.445 38.000 0.008 0.000 1.409 120 I HN -0.035 8.071 8.210 -0.173 0.000 0.484 121 L N 9.123 130.337 121.223 -0.014 0.000 2.305 121 L HA 0.743 5.228 4.340 -0.059 -0.181 0.284 121 L C -1.220 175.661 176.870 0.019 0.000 1.013 121 L CA -1.957 52.825 54.840 -0.096 0.000 0.819 121 L CB 1.873 43.688 42.059 -0.407 0.000 1.227 121 L HN -0.222 8.108 8.230 0.166 0.000 0.417 122 T N 8.996 123.585 114.554 0.058 0.000 2.944 122 T HA 0.506 5.129 4.350 0.059 -0.238 0.284 122 T C -1.160 173.608 174.700 0.114 0.000 1.010 122 T CA -0.668 61.476 62.100 0.073 0.000 1.025 122 T CB 2.063 70.972 68.868 0.069 0.000 1.079 122 T HN 0.256 8.546 8.240 0.083 0.000 0.516 123 M N 3.494 123.147 119.600 0.088 0.000 2.400 123 M HA 0.245 5.046 4.480 0.236 -0.179 0.192 123 M C -1.539 174.793 176.300 0.054 0.000 0.977 123 M CA -0.296 55.080 55.300 0.127 0.000 0.965 123 M CB 2.388 35.036 32.600 0.080 0.000 2.816 123 M HN 0.476 8.797 8.290 0.053 0.000 0.413 124 T N 3.042 117.621 114.554 0.042 0.000 2.726 124 T HA 0.281 4.704 4.350 -0.000 -0.073 0.294 124 T C -1.189 173.510 174.700 -0.003 0.000 1.013 124 T CA -0.702 61.401 62.100 0.005 0.000 0.996 124 T CB 1.370 70.233 68.868 -0.009 0.000 1.016 124 T HN 0.191 8.463 8.240 0.053 0.000 0.529 125 A N -0.206 122.605 122.820 -0.014 0.000 2.458 125 A HA 0.036 4.418 4.320 -0.018 -0.072 0.304 125 A C -1.564 176.011 177.584 -0.014 0.000 1.026 125 A CA 0.372 52.399 52.037 -0.016 0.000 1.021 125 A CB 1.252 20.239 19.000 -0.021 0.000 1.479 125 A HN -0.089 8.036 8.150 -0.013 0.017 0.385 126 D N 5.342 125.733 120.400 -0.016 0.000 2.981 126 D HA -0.423 4.209 4.640 -0.013 0.000 0.223 126 D C -0.883 175.412 176.300 -0.007 0.000 1.151 126 D CA 1.992 55.986 54.000 -0.011 0.000 0.827 126 D CB -0.223 40.575 40.800 -0.004 0.000 1.101 126 D HN 0.467 8.692 8.370 -0.021 0.133 0.426 127 D N -6.314 114.080 120.400 -0.010 0.000 2.458 127 D HA -0.271 4.363 4.640 -0.010 0.000 0.173 127 D C -0.722 175.577 176.300 -0.002 0.000 0.913 127 D CA 1.505 55.501 54.000 -0.007 0.000 0.996 127 D CB -0.016 40.782 40.800 -0.003 0.000 1.052 127 D HN -0.608 7.724 8.370 -0.015 0.029 0.478 128 V N -5.811 114.101 119.914 -0.002 0.000 3.336 128 V HA 0.152 4.277 4.120 0.009 0.000 0.304 128 V C -1.509 174.581 176.094 -0.005 0.000 1.073 128 V CA -1.335 60.965 62.300 -0.000 0.000 1.074 128 V CB 1.476 33.296 31.823 -0.005 0.000 1.161 128 V HN -0.560 7.427 8.190 -0.005 0.200 0.460 129 V N -0.064 119.847 119.914 -0.005 0.000 2.697 129 V HA 0.117 4.366 4.120 -0.001 -0.129 0.296 129 V C -1.436 174.654 176.094 -0.006 0.000 1.140 129 V CA 0.011 62.310 62.300 -0.001 0.000 0.921 129 V CB 3.153 34.981 31.823 0.007 0.000 1.036 129 V HN 0.139 8.328 8.190 -0.001 0.000 0.438 130 C N 10.178 129.470 119.300 -0.015 0.000 2.168 130 C HA 0.199 4.644 4.460 -0.024 0.000 0.333 130 C C -1.326 173.674 174.990 0.017 0.000 1.106 130 C CA -1.507 57.498 59.018 -0.022 0.000 1.574 130 C CB -0.119 27.581 27.740 -0.067 0.000 2.055 130 C HN 0.296 8.397 8.230 -0.010 0.123 0.473 131 T N 9.972 124.542 114.554 0.026 0.000 2.756 131 T HA 0.305 4.830 4.350 0.057 -0.141 0.290 131 T C -1.363 173.363 174.700 0.043 0.000 0.985 131 T CA -0.629 61.496 62.100 0.043 0.000 0.955 131 T CB 0.448 69.335 68.868 0.033 0.000 0.930 131 T HN 0.034 8.285 8.240 0.020 0.000 0.451 132 R N 4.963 125.511 120.500 0.080 0.000 2.548 132 R HA 0.745 5.200 4.340 -0.021 -0.128 0.280 132 R C -1.910 174.412 176.300 0.037 0.000 1.061 132 R CA -1.267 54.838 56.100 0.009 0.000 0.915 132 R CB 3.047 33.301 30.300 -0.076 0.000 1.210 132 R HN -0.310 8.042 8.270 0.137 0.000 0.442 133 V N 2.877 122.764 119.914 -0.045 0.000 3.003 133 V HA -0.126 4.070 4.120 0.127 0.000 0.305 133 V C -1.590 174.442 176.094 -0.103 0.000 1.078 133 V CA 0.189 62.502 62.300 0.021 0.000 1.083 133 V CB 1.238 33.059 31.823 -0.002 0.000 1.039 133 V HN 0.021 8.171 8.190 -0.067 0.000 0.481 134 Y N -1.192 119.088 120.300 -0.033 0.000 2.634 134 Y HA 0.683 5.478 4.550 0.107 -0.181 0.340 134 Y C -0.612 175.414 175.900 0.211 0.000 1.058 134 Y CA -1.632 56.513 58.100 0.076 0.000 1.081 134 Y CB 4.309 42.774 38.460 0.007 0.000 1.295 134 Y HN -0.785 7.534 8.280 0.218 0.092 0.487 135 V N -4.051 116.201 119.914 0.564 0.000 3.130 135 V HA 0.327 4.886 4.120 0.539 -0.115 0.310 135 V C -0.765 175.620 176.094 0.483 0.000 1.158 135 V CA -3.008 59.590 62.300 0.496 0.000 1.029 135 V CB 4.474 36.431 31.823 0.223 0.000 1.057 135 V HN -0.042 8.494 8.190 0.577 0.000 0.436 136 R N 2.129 122.700 120.500 0.119 0.000 2.248 136 R HA 0.209 4.253 4.340 -0.892 -0.239 0.328 136 R C -0.239 175.944 176.300 -0.195 0.000 1.067 136 R CA -0.468 55.381 56.100 -0.418 0.000 0.924 136 R CB 0.152 30.151 30.300 -0.501 0.000 1.013 136 R HN 0.262 8.647 8.270 0.193 0.000 0.454 137 E N 0.000 120.080 120.200 -0.199 0.000 2.725 137 E HA 0.000 4.328 4.350 -0.037 0.000 0.291 137 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 137 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 137 E HN 0.000 8.180 8.360 -0.299 0.000 0.440