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 1w4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALKRIHKEL NDLARDPPAQ CSAGPVGDDM FHWQATIMGP NDSPYQGGVF DATA SEQUENCE FLTIHFPTDY PFKPPKVAFT TRIYHPNINS NGSICLDILR SQWSPALTIS DATA SEQUENCE KVLLSICSLL CDPNPDDPLV PEIARIYKTD REKYNRIARE WTQKYAM 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 4.458 4.480 -0.037 0.000 0.227 1 M C 0.000 176.215 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.304 55.300 0.008 0.000 0.988 1 M CB 0.000 32.657 32.600 0.095 0.000 1.302 2 A N 1.499 124.243 122.820 -0.128 0.000 1.929 2 A HA -0.126 4.106 4.320 -0.147 0.000 0.216 2 A C 1.169 178.315 177.584 -0.730 0.000 1.176 2 A CA 2.888 54.712 52.037 -0.354 0.000 0.628 2 A CB -1.008 17.773 19.000 -0.365 0.000 0.816 2 A HN 0.287 8.446 8.150 0.015 0.000 0.444 3 L N -6.059 114.686 121.223 -0.797 0.000 2.201 3 L HA -0.112 3.696 4.340 -0.887 0.000 0.212 3 L C 0.932 177.383 176.870 -0.698 0.000 1.105 3 L CA 2.139 56.569 54.840 -0.685 0.000 0.775 3 L CB -1.329 40.660 42.059 -0.118 0.000 0.913 3 L HN -0.097 7.813 8.230 -0.479 0.033 0.440 4 K N -4.343 115.631 120.400 -0.710 0.000 2.365 4 K HA -0.122 2.955 4.320 -2.072 0.000 0.197 4 K C 1.662 177.958 176.600 -0.507 0.000 1.042 4 K CA 1.352 57.088 56.287 -0.918 0.000 0.987 4 K CB -0.496 31.695 32.500 -0.516 0.000 0.779 4 K HN -0.637 7.244 8.250 -0.541 0.044 0.484 5 R N 0.057 120.242 120.500 -0.524 0.000 2.080 5 R HA -0.170 3.971 4.340 -0.332 0.000 0.222 5 R C 2.037 178.209 176.300 -0.213 0.000 1.107 5 R CA 1.951 57.811 56.100 -0.400 0.000 0.980 5 R CB -0.101 29.874 30.300 -0.541 0.000 0.879 5 R HN -0.595 7.169 8.270 -0.589 0.153 0.439 6 I N -0.627 119.769 120.570 -0.290 0.000 2.530 6 I HA -0.517 3.553 4.170 -0.167 0.000 0.257 6 I C 1.217 177.198 176.117 -0.226 0.000 1.179 6 I CA 3.720 64.850 61.300 -0.283 0.000 1.440 6 I CB -0.736 36.994 38.000 -0.450 0.000 1.087 6 I HN 0.123 8.030 8.210 -0.407 0.059 0.440 7 H N -0.761 118.163 119.070 -0.245 0.000 2.394 7 H HA -0.348 4.090 4.556 -0.197 0.000 0.297 7 H C 0.711 175.949 175.328 -0.150 0.000 1.113 7 H CA 2.460 58.395 56.048 -0.188 0.000 1.277 7 H CB -0.054 29.617 29.762 -0.152 0.000 1.370 7 H HN -0.286 7.674 8.280 -0.277 0.154 0.506 8 K N -3.961 116.441 120.400 0.004 0.000 2.108 8 K HA -0.015 4.292 4.320 -0.022 0.000 0.204 8 K C 2.268 178.855 176.600 -0.021 0.000 1.036 8 K CA 1.015 57.292 56.287 -0.016 0.000 0.965 8 K CB 0.551 33.045 32.500 -0.011 0.000 0.804 8 K HN -0.267 7.832 8.250 -0.014 0.143 0.454 9 E N 0.019 120.216 120.200 -0.006 0.000 2.048 9 E HA -0.378 4.049 4.350 0.089 -0.023 0.202 9 E C 2.416 179.016 176.600 0.000 0.000 1.021 9 E CA 2.893 59.326 56.400 0.054 0.000 0.825 9 E CB -0.502 29.289 29.700 0.151 0.000 0.756 9 E HN -0.512 7.843 8.360 -0.009 0.000 0.454 10 L N -1.308 119.799 121.223 -0.194 0.000 2.068 10 L HA -0.201 4.048 4.340 -0.151 0.000 0.204 10 L C 1.819 178.597 176.870 -0.153 0.000 1.076 10 L CA 2.969 57.608 54.840 -0.335 0.000 0.753 10 L CB 0.189 41.660 42.059 -0.980 0.000 0.910 10 L HN 0.140 8.097 8.230 -0.258 0.118 0.439 11 N N -2.502 116.116 118.700 -0.137 0.000 2.416 11 N HA -0.262 4.426 4.740 -0.086 0.000 0.177 11 N C 1.158 176.637 175.510 -0.051 0.000 1.036 11 N CA 2.386 55.383 53.050 -0.089 0.000 0.901 11 N CB 0.433 38.863 38.487 -0.095 0.000 0.976 11 N HN -0.632 7.661 8.380 -0.145 0.000 0.444 12 D N 1.238 121.616 120.400 -0.036 0.000 2.218 12 D HA -0.251 4.374 4.640 -0.024 0.000 0.204 12 D C 1.866 178.165 176.300 -0.001 0.000 0.976 12 D CA 3.428 57.418 54.000 -0.016 0.000 0.853 12 D CB 0.168 40.965 40.800 -0.004 0.000 0.939 12 D HN 0.524 8.722 8.370 -0.041 0.147 0.481 13 L N -2.813 118.416 121.223 0.010 0.000 2.083 13 L HA -0.239 4.120 4.340 0.032 0.000 0.209 13 L C 0.917 177.795 176.870 0.014 0.000 1.083 13 L CA 2.485 57.341 54.840 0.028 0.000 0.752 13 L CB -0.198 41.898 42.059 0.060 0.000 0.899 13 L HN -0.821 7.295 8.230 0.004 0.116 0.433 14 A N -5.249 117.570 122.820 -0.002 0.000 2.021 14 A HA -0.144 4.177 4.320 0.002 0.000 0.216 14 A C 2.005 179.581 177.584 -0.014 0.000 1.163 14 A CA 1.761 53.793 52.037 -0.008 0.000 0.676 14 A CB -0.112 18.875 19.000 -0.021 0.000 0.818 14 A HN -0.917 7.074 8.150 -0.013 0.151 0.453 15 R N -2.052 118.437 120.500 -0.019 0.000 2.073 15 R HA -0.233 4.093 4.340 -0.025 0.000 0.234 15 R C 0.423 176.716 176.300 -0.011 0.000 1.134 15 R CA 1.611 57.699 56.100 -0.020 0.000 0.952 15 R CB 0.302 30.588 30.300 -0.024 0.000 0.850 15 R HN -0.085 7.976 8.270 -0.021 0.197 0.433 16 D N -2.395 118.002 120.400 -0.005 0.000 2.330 16 D HA 0.373 5.012 4.640 -0.001 0.000 0.249 16 D C -2.318 173.986 176.300 0.006 0.000 1.306 16 D CA -2.472 51.528 54.000 -0.000 0.000 0.956 16 D CB 1.891 42.690 40.800 -0.000 0.000 1.261 16 D HN -0.541 7.827 8.370 -0.003 0.000 0.544 17 P HA 0.473 4.903 4.420 0.016 0.000 0.288 17 P C -2.055 175.251 177.300 0.010 0.000 1.363 17 P CA -1.909 61.198 63.100 0.012 0.000 0.837 17 P CB -0.028 31.679 31.700 0.012 0.000 0.981 18 P HA 0.030 4.455 4.420 0.009 0.000 0.204 18 P C -0.918 176.389 177.300 0.011 0.000 1.214 18 P CA 0.297 63.404 63.100 0.011 0.000 0.902 18 P CB 0.795 32.502 31.700 0.013 0.000 0.733 19 A N -2.216 120.612 122.820 0.013 0.000 2.601 19 A HA 0.091 4.416 4.320 0.008 0.000 0.291 19 A C -1.170 176.423 177.584 0.015 0.000 1.075 19 A CA -0.361 51.683 52.037 0.012 0.000 0.671 19 A CB 1.627 20.634 19.000 0.013 0.000 1.277 19 A HN -0.474 7.686 8.150 0.016 0.000 0.417 20 Q N -4.186 115.622 119.800 0.013 0.000 2.357 20 Q HA -0.416 3.933 4.340 0.015 0.000 0.233 20 Q C -1.660 174.350 176.000 0.016 0.000 0.868 20 Q CA 1.564 57.378 55.803 0.019 0.000 1.272 20 Q CB -1.764 26.995 28.738 0.034 0.000 1.757 20 Q HN 0.385 8.660 8.270 0.008 0.000 0.567 21 C N -5.719 113.588 119.300 0.013 0.000 2.924 21 C HA 0.315 4.857 4.460 0.009 -0.076 0.400 21 C C -2.147 172.857 174.990 0.024 0.000 1.032 21 C CA -1.468 57.561 59.018 0.018 0.000 1.236 21 C CB 2.467 30.226 27.740 0.031 0.000 1.660 21 C HN -0.298 7.842 8.230 0.012 0.097 0.510 22 S N 3.679 119.395 115.700 0.026 0.000 2.592 22 S HA 0.247 4.745 4.470 0.046 0.000 0.275 22 S C -1.521 173.119 174.600 0.067 0.000 1.169 22 S CA 0.066 58.291 58.200 0.041 0.000 0.958 22 S CB 3.072 66.287 63.200 0.025 0.000 1.095 22 S HN -0.399 7.920 8.310 0.015 0.000 0.471 23 A N 4.725 127.610 122.820 0.108 0.000 2.507 23 A HA 1.026 5.749 4.320 0.153 -0.311 0.284 23 A C -1.812 175.847 177.584 0.125 0.000 1.281 23 A CA -1.788 50.358 52.037 0.182 0.000 0.744 23 A CB 3.639 22.875 19.000 0.394 0.000 1.332 23 A HN 0.327 8.535 8.150 0.096 0.000 0.454 24 G N -4.963 103.920 108.800 0.139 0.000 2.356 24 G HA2 -0.015 3.949 3.960 0.007 0.000 0.288 24 G HA3 -0.015 4.013 3.960 -0.071 -0.111 0.288 24 G C -3.361 171.535 174.900 -0.008 0.000 1.302 24 G CA -0.134 44.970 45.100 0.006 0.000 0.887 24 G HN -0.439 8.026 8.290 0.292 0.000 0.521 25 P HA 0.037 4.410 4.420 -0.077 0.000 0.269 25 P C -1.362 175.927 177.300 -0.018 0.000 1.252 25 P CA -0.169 62.901 63.100 -0.049 0.000 0.780 25 P CB -0.126 31.545 31.700 -0.048 0.000 0.829 26 V N 6.322 126.222 119.914 -0.022 0.000 2.490 26 V HA 0.010 4.113 4.120 -0.029 0.000 0.238 26 V C 1.466 177.546 176.094 -0.023 0.000 1.056 26 V CA 0.700 62.963 62.300 -0.062 0.000 1.075 26 V CB 0.591 32.298 31.823 -0.193 0.000 0.746 26 V HN -0.126 8.059 8.190 -0.009 0.000 0.479 27 G N -2.500 106.317 108.800 0.029 0.000 3.026 27 G HA2 -0.173 4.087 3.960 0.376 0.000 0.208 27 G HA3 -0.173 3.880 3.960 0.154 0.000 0.208 27 G C -0.447 174.473 174.900 0.032 0.000 1.169 27 G CA -0.070 45.129 45.100 0.165 0.000 0.788 27 G HN -0.659 7.695 8.290 -0.052 -0.095 0.533 28 D N -4.399 115.995 120.400 -0.011 0.000 2.946 28 D HA -0.415 4.206 4.640 -0.032 0.000 0.202 28 D C -1.516 174.735 176.300 -0.082 0.000 1.068 28 D CA 2.137 56.117 54.000 -0.032 0.000 1.011 28 D CB -0.310 40.486 40.800 -0.007 0.000 1.105 28 D HN 0.317 8.551 8.370 -0.011 0.130 0.425 29 D N -4.368 115.919 120.400 -0.189 0.000 2.255 29 D HA 0.050 4.502 4.640 -0.314 0.000 0.249 29 D C 0.325 176.431 176.300 -0.324 0.000 1.078 29 D CA -0.962 52.744 54.000 -0.491 0.000 0.896 29 D CB 0.485 40.466 40.800 -1.364 0.000 1.194 29 D HN -0.116 8.022 8.370 -0.131 0.154 0.429 30 M N -0.534 118.995 119.600 -0.117 0.000 2.639 30 M HA -0.054 4.196 4.480 -0.384 0.000 0.220 30 M C -1.078 175.555 176.300 0.556 0.000 1.155 30 M CA 0.657 55.942 55.300 -0.025 0.000 1.003 30 M CB -0.569 32.022 32.600 -0.016 0.000 1.725 30 M HN 0.438 8.734 8.290 0.010 0.000 0.489 31 F N -9.036 111.310 119.950 0.659 0.000 2.781 31 F HA 0.256 5.441 4.527 1.098 0.000 0.322 31 F C -2.026 174.117 175.800 0.573 0.000 1.108 31 F CA -1.936 56.441 58.000 0.627 0.000 1.179 31 F CB 0.356 39.200 39.000 -0.259 0.000 1.072 31 F HN -0.505 7.432 8.300 -0.403 0.121 0.545 32 H N 3.996 123.308 119.070 0.403 0.000 2.852 32 H HA 0.459 5.249 4.556 0.175 -0.128 0.274 32 H C -2.377 173.125 175.328 0.291 0.000 1.321 32 H CA -0.676 55.502 56.048 0.218 0.000 1.582 32 H CB 1.042 30.835 29.762 0.051 0.000 1.699 32 H HN -0.594 7.968 8.280 0.470 0.000 0.546 33 W N 2.047 123.238 121.300 -0.181 0.000 3.083 33 W HA 0.530 5.016 4.660 -0.290 0.000 0.333 33 W C -2.916 173.519 176.519 -0.140 0.000 1.217 33 W CA -2.613 54.620 57.345 -0.187 0.000 1.170 33 W CB 1.904 31.321 29.460 -0.072 0.000 1.437 33 W HN 0.039 8.095 8.180 -0.206 0.000 0.557 34 Q N 0.935 120.779 119.800 0.073 0.000 2.327 34 Q HA 0.742 5.218 4.340 -0.083 -0.186 0.270 34 Q C -1.661 174.364 176.000 0.040 0.000 1.022 34 Q CA -1.357 54.440 55.803 -0.009 0.000 0.773 34 Q CB 2.984 31.718 28.738 -0.006 0.000 1.251 34 Q HN 0.478 8.853 8.270 0.173 0.000 0.457 35 A N 7.491 130.296 122.820 -0.025 0.000 2.303 35 A HA 1.134 5.757 4.320 0.042 -0.278 0.320 35 A C -1.389 176.159 177.584 -0.059 0.000 1.192 35 A CA -2.648 49.379 52.037 -0.016 0.000 0.821 35 A CB 3.081 22.052 19.000 -0.049 0.000 1.188 35 A HN 1.244 9.217 8.150 -0.097 0.118 0.492 36 T N 2.677 117.204 114.554 -0.044 0.000 2.891 36 T HA 0.591 5.076 4.350 -0.164 -0.233 0.315 36 T C -0.612 174.034 174.700 -0.090 0.000 1.054 36 T CA -1.436 60.603 62.100 -0.102 0.000 0.958 36 T CB -0.170 68.647 68.868 -0.085 0.000 1.008 36 T HN 0.458 8.593 8.240 -0.010 0.099 0.521 37 I N 7.102 127.610 120.570 -0.103 0.000 2.385 37 I HA 0.212 4.532 4.170 -0.011 -0.156 0.294 37 I C -1.185 174.986 176.117 0.090 0.000 0.988 37 I CA -1.461 59.825 61.300 -0.023 0.000 1.265 37 I CB 2.296 40.254 38.000 -0.070 0.000 1.388 37 I HN -0.237 7.877 8.210 -0.159 0.000 0.480 38 M N 4.534 124.200 119.600 0.110 0.000 2.535 38 M HA 0.716 5.556 4.480 0.157 -0.265 0.314 38 M C 1.222 177.646 176.300 0.208 0.000 1.153 38 M CA -1.552 53.831 55.300 0.139 0.000 0.924 38 M CB 4.019 36.644 32.600 0.041 0.000 1.710 38 M HN -0.219 8.118 8.290 0.080 0.000 0.451 39 G N 1.764 110.730 108.800 0.277 0.000 2.446 39 G HA2 -0.172 4.118 3.960 0.271 0.000 0.217 39 G HA3 -0.172 3.935 3.960 0.245 0.000 0.217 39 G C -2.144 172.827 174.900 0.119 0.000 1.168 39 G CA 1.670 46.910 45.100 0.235 0.000 0.771 39 G HN 0.725 9.070 8.290 0.314 0.132 0.551 40 P HA -0.158 4.547 4.420 0.045 -0.258 0.207 40 P C -1.502 175.824 177.300 0.044 0.000 0.945 40 P CA 0.895 64.025 63.100 0.050 0.000 1.033 40 P CB -1.193 30.527 31.700 0.033 0.000 1.023 41 N N 2.030 120.754 118.700 0.040 0.000 2.629 41 N HA -0.027 4.729 4.740 0.026 0.000 0.371 41 N C -2.072 173.454 175.510 0.027 0.000 0.554 41 N CA -0.020 53.048 53.050 0.030 0.000 1.804 41 N CB 1.330 39.836 38.487 0.030 0.000 1.251 41 N HN -0.152 8.381 8.380 0.043 -0.127 1.948 42 D N 0.687 121.103 120.400 0.026 0.000 2.411 42 D HA 0.243 4.896 4.640 0.022 0.000 0.239 42 D C -2.345 173.963 176.300 0.013 0.000 1.307 42 D CA 0.660 54.672 54.000 0.020 0.000 0.930 42 D CB 2.123 42.933 40.800 0.017 0.000 1.395 42 D HN -0.080 8.306 8.370 0.027 0.000 0.536 43 S N 2.222 117.929 115.700 0.012 0.000 2.536 43 S HA 0.564 5.008 4.470 -0.044 0.000 0.287 43 S C -1.090 173.484 174.600 -0.045 0.000 1.101 43 S CA -3.121 55.065 58.200 -0.023 0.000 0.950 43 S CB 2.198 65.406 63.200 0.013 0.000 1.056 43 S HN -0.322 8.002 8.310 0.025 0.000 0.481 44 P HA -0.145 4.231 4.420 -0.073 0.000 0.216 44 P C -0.775 176.549 177.300 0.039 0.000 1.150 44 P CA 1.985 64.992 63.100 -0.154 0.000 0.843 44 P CB 0.325 31.829 31.700 -0.328 0.000 0.787 45 Y N -7.319 113.083 120.300 0.170 0.000 2.833 45 Y HA 0.226 4.883 4.550 0.179 0.000 0.339 45 Y C -0.936 175.089 175.900 0.209 0.000 1.032 45 Y CA -3.595 54.646 58.100 0.235 0.000 1.450 45 Y CB -2.353 36.365 38.460 0.431 0.000 1.296 45 Y HN -0.518 7.501 8.280 -0.429 0.003 0.535 46 Q N 2.050 121.969 119.800 0.197 0.000 2.333 46 Q HA -0.394 3.893 4.340 0.132 0.132 0.299 46 Q C 1.164 177.236 176.000 0.120 0.000 1.067 46 Q CA 2.415 58.297 55.803 0.132 0.000 0.943 46 Q CB 0.526 29.308 28.738 0.075 0.000 1.233 46 Q HN -0.358 7.826 8.270 0.137 0.169 0.401 47 G N 2.858 111.708 108.800 0.083 0.000 2.241 47 G HA2 -0.310 3.677 3.960 0.044 0.000 0.244 47 G HA3 -0.310 3.666 3.960 0.026 0.000 0.244 47 G C -0.903 173.996 174.900 -0.003 0.000 0.998 47 G CA 0.041 45.166 45.100 0.042 0.000 0.621 47 G HN 0.386 8.808 8.290 0.078 -0.086 0.519 48 G N 0.535 109.348 108.800 0.020 0.000 2.530 48 G HA2 0.294 4.161 3.960 -0.246 0.000 0.313 48 G HA3 0.294 4.146 3.960 -0.304 -0.075 0.313 48 G C -1.301 173.385 174.900 -0.357 0.000 0.971 48 G CA -1.045 43.909 45.100 -0.243 0.000 1.237 48 G HN -0.356 7.941 8.290 0.137 0.076 0.446 49 V N 8.308 127.989 119.914 -0.389 0.000 2.364 49 V HA -0.155 3.826 4.120 -0.233 0.000 0.252 49 V C -1.244 174.311 176.094 -0.898 0.000 1.075 49 V CA 0.718 62.763 62.300 -0.425 0.000 1.033 49 V CB -1.193 30.443 31.823 -0.312 0.000 1.116 49 V HN -0.374 7.709 8.190 -0.300 -0.073 0.488 50 F N 7.640 127.308 119.950 -0.470 0.000 2.362 50 F HA -0.010 4.056 4.527 -0.768 0.000 0.311 50 F C -0.993 174.314 175.800 -0.821 0.000 1.161 50 F CA 0.180 57.836 58.000 -0.574 0.000 1.085 50 F CB 1.991 41.024 39.000 0.056 0.000 1.311 50 F HN 0.678 8.856 8.300 -0.040 0.098 0.524 51 F N -3.987 116.029 119.950 0.110 0.000 2.507 51 F HA 0.482 5.097 4.527 -0.060 -0.124 0.328 51 F C -1.070 174.599 175.800 -0.218 0.000 1.136 51 F CA -1.435 56.537 58.000 -0.048 0.000 0.930 51 F CB 1.584 40.588 39.000 0.006 0.000 1.166 51 F HN 0.125 8.677 8.300 0.419 0.000 0.436 52 L N 3.049 124.190 121.223 -0.137 0.000 2.349 52 L HA 0.845 5.172 4.340 -0.276 -0.152 0.278 52 L C -0.383 176.353 176.870 -0.223 0.000 0.996 52 L CA -1.301 53.376 54.840 -0.272 0.000 0.825 52 L CB 2.434 44.251 42.059 -0.404 0.000 1.243 52 L HN 1.109 9.174 8.230 -0.098 0.106 0.412 53 T N 6.442 120.866 114.554 -0.217 0.000 2.795 53 T HA 0.907 5.348 4.350 -0.284 -0.261 0.282 53 T C -0.143 174.288 174.700 -0.448 0.000 0.980 53 T CA -0.388 61.555 62.100 -0.262 0.000 1.012 53 T CB 0.915 69.717 68.868 -0.110 0.000 0.936 53 T HN 1.011 9.057 8.240 -0.174 0.089 0.457 54 I N 5.179 125.304 120.570 -0.742 0.000 2.530 54 I HA 0.781 4.703 4.170 -0.797 -0.230 0.297 54 I C -1.245 174.471 176.117 -0.669 0.000 1.011 54 I CA -1.667 59.041 61.300 -0.987 0.000 1.107 54 I CB 2.647 39.611 38.000 -1.725 0.000 1.285 54 I HN 0.712 8.445 8.210 -0.794 0.000 0.436 55 H N 0.936 119.917 119.070 -0.149 0.000 2.768 55 H HA 0.571 5.409 4.556 0.317 -0.092 0.371 55 H C -2.212 173.274 175.328 0.263 0.000 1.151 55 H CA -2.760 53.374 56.048 0.143 0.000 1.165 55 H CB 3.448 33.260 29.762 0.084 0.000 1.722 55 H HN -0.087 7.702 8.280 -0.818 0.000 0.543 56 F N -2.675 117.547 119.950 0.453 0.000 2.556 56 F HA 0.504 5.160 4.527 0.216 0.000 0.314 56 F C -2.074 173.801 175.800 0.125 0.000 1.106 56 F CA -3.820 54.345 58.000 0.275 0.000 0.911 56 F CB 1.799 40.975 39.000 0.294 0.000 1.190 56 F HN 0.101 8.671 8.300 0.450 0.000 0.448 57 P HA 0.184 4.397 4.420 -0.345 0.000 0.262 57 P C -1.412 175.982 177.300 0.157 0.000 1.579 57 P CA -1.132 61.917 63.100 -0.085 0.000 1.111 57 P CB -0.310 31.333 31.700 -0.095 0.000 1.386 58 T N 1.026 115.781 114.554 0.335 0.000 2.975 58 T HA -0.396 4.263 4.350 0.515 0.000 0.447 58 T C -0.375 174.475 174.700 0.249 0.000 0.775 58 T CA 1.256 63.566 62.100 0.351 0.000 2.468 58 T CB -0.538 68.431 68.868 0.169 0.000 1.556 58 T HN 0.156 8.534 8.240 0.231 0.000 0.508 59 D N -0.545 120.030 120.400 0.290 0.000 2.202 59 D HA -0.159 4.559 4.640 0.130 0.000 0.214 59 D C 0.306 176.747 176.300 0.235 0.000 0.967 59 D CA 1.265 55.385 54.000 0.201 0.000 0.871 59 D CB 0.296 41.206 40.800 0.182 0.000 1.020 59 D HN -0.089 8.519 8.370 0.395 0.000 0.474 60 Y N 3.587 123.965 120.300 0.131 0.000 3.073 60 Y HA -0.289 4.461 4.550 0.234 -0.059 0.343 60 Y C -1.527 174.453 175.900 0.132 0.000 1.274 60 Y CA -0.087 58.101 58.100 0.147 0.000 1.554 60 Y CB 0.388 38.885 38.460 0.063 0.000 1.250 60 Y HN -0.457 8.012 8.280 0.316 0.000 0.622 61 P HA -0.294 2.771 4.420 -2.258 0.000 0.214 61 P C -0.893 176.422 177.300 0.026 0.000 1.163 61 P CA 1.379 63.993 63.100 -0.810 0.000 0.889 61 P CB 0.341 31.743 31.700 -0.496 0.000 0.790 62 F N 0.040 120.011 119.950 0.034 0.000 2.468 62 F HA -0.034 4.730 4.527 0.395 0.000 0.356 62 F C -0.885 175.028 175.800 0.188 0.000 1.167 62 F CA -1.910 56.214 58.000 0.206 0.000 1.135 62 F CB 0.031 39.105 39.000 0.123 0.000 1.197 62 F HN -0.501 7.939 8.300 0.232 0.000 0.569 63 K N 8.616 129.477 120.400 0.768 0.000 2.357 63 K HA 0.331 4.757 4.320 0.177 0.000 0.251 63 K C -2.502 173.871 176.600 -0.377 0.000 1.069 63 K CA -4.097 52.325 56.287 0.226 0.000 0.994 63 K CB 0.998 33.702 32.500 0.341 0.000 1.411 63 K HN -0.374 8.588 8.250 1.186 0.000 0.450 64 P HA 0.375 4.521 4.420 -0.456 0.000 0.277 64 P C -2.358 174.783 177.300 -0.266 0.000 1.354 64 P CA -2.311 60.568 63.100 -0.368 0.000 0.891 64 P CB -0.408 31.077 31.700 -0.359 0.000 1.058 65 P HA 0.038 4.412 4.420 -0.077 0.000 0.273 65 P C -0.955 176.230 177.300 -0.192 0.000 1.428 65 P CA -0.796 62.189 63.100 -0.192 0.000 0.995 65 P CB -0.134 31.454 31.700 -0.187 0.000 1.286 66 K N 6.956 127.246 120.400 -0.185 0.000 2.095 66 K HA -0.103 4.117 4.320 -0.167 0.000 0.258 66 K C -1.214 175.131 176.600 -0.426 0.000 1.120 66 K CA -0.104 56.033 56.287 -0.250 0.000 1.026 66 K CB -0.590 31.806 32.500 -0.174 0.000 1.256 66 K HN -0.002 8.185 8.250 -0.105 0.000 0.360 67 V N 6.150 125.880 119.914 -0.307 0.000 2.348 67 V HA 0.112 4.063 4.120 -0.484 -0.121 0.270 67 V C -2.456 173.500 176.094 -0.229 0.000 1.037 67 V CA -1.907 60.187 62.300 -0.344 0.000 0.872 67 V CB 1.173 32.822 31.823 -0.290 0.000 1.002 67 V HN -0.148 7.897 8.190 -0.213 0.017 0.464 68 A N 8.131 130.805 122.820 -0.243 0.000 2.343 68 A HA 0.531 5.047 4.320 -0.000 -0.196 0.316 68 A C -1.468 176.084 177.584 -0.054 0.000 1.104 68 A CA -2.823 49.158 52.037 -0.093 0.000 0.768 68 A CB 2.955 21.900 19.000 -0.092 0.000 1.213 68 A HN 0.410 8.252 8.150 -0.329 0.110 0.456 69 F N 4.509 124.417 119.950 -0.069 0.000 2.571 69 F HA 0.174 4.974 4.527 0.040 -0.249 0.384 69 F C 2.366 178.156 175.800 -0.016 0.000 1.058 69 F CA 0.907 58.899 58.000 -0.014 0.000 1.200 69 F CB -0.128 38.847 39.000 -0.041 0.000 1.077 69 F HN 0.521 8.907 8.300 0.397 0.152 0.558 70 T N 7.604 122.250 114.554 0.153 0.000 2.821 70 T HA -0.235 4.118 4.350 0.005 0.000 0.267 70 T C 0.752 175.450 174.700 -0.003 0.000 1.046 70 T CA 3.395 65.525 62.100 0.049 0.000 1.139 70 T CB 0.007 68.880 68.868 0.008 0.000 0.871 70 T HN 1.038 9.239 8.240 0.153 0.131 0.454 71 T N 1.495 116.130 114.554 0.134 0.000 2.852 71 T HA 0.012 4.213 4.350 -0.249 0.000 0.281 71 T C -1.361 173.228 174.700 -0.185 0.000 0.993 71 T CA -2.049 60.026 62.100 -0.041 0.000 0.933 71 T CB 1.816 70.823 68.868 0.232 0.000 1.187 71 T HN -0.655 7.795 8.240 0.383 0.020 0.559 72 R N 0.333 120.484 120.500 -0.581 0.000 2.404 72 R HA 0.141 4.097 4.340 -0.639 0.000 0.291 72 R C -1.612 174.256 176.300 -0.721 0.000 1.025 72 R CA -0.793 54.742 56.100 -0.941 0.000 0.991 72 R CB 0.547 29.815 30.300 -1.721 0.000 1.053 72 R HN 0.199 8.016 8.270 -0.755 0.000 0.479 73 I N -0.064 120.232 120.570 -0.456 0.000 2.667 73 I HA 0.220 4.627 4.170 0.395 0.000 0.288 73 I C -2.688 173.414 176.117 -0.024 0.000 1.267 73 I CA -0.634 60.596 61.300 -0.117 0.000 1.055 73 I CB 3.620 41.125 38.000 -0.825 0.000 1.294 73 I HN -0.002 7.886 8.210 -0.537 0.000 0.429 74 Y N 9.980 130.430 120.300 0.250 0.000 2.350 74 Y HA 0.117 4.771 4.550 0.174 0.000 0.340 74 Y C -1.681 174.367 175.900 0.247 0.000 1.006 74 Y CA 0.412 58.627 58.100 0.192 0.000 1.166 74 Y CB 0.639 39.193 38.460 0.156 0.000 1.168 74 Y HN 0.210 8.755 8.280 0.442 0.000 0.502 75 H N 5.692 124.863 119.070 0.168 0.000 3.059 75 H HA 0.211 4.805 4.556 0.063 0.000 0.300 75 H C -2.095 173.157 175.328 -0.128 0.000 1.219 75 H CA -0.953 55.098 56.048 0.006 0.000 1.423 75 H CB 4.079 33.809 29.762 -0.052 0.000 2.004 75 H HN 0.333 8.745 8.280 0.220 0.000 0.517 76 P HA -0.164 4.248 4.420 -0.167 -0.093 0.221 76 P C -0.305 176.896 177.300 -0.165 0.000 1.145 76 P CA 2.346 65.251 63.100 -0.326 0.000 0.795 76 P CB 0.554 31.941 31.700 -0.522 0.000 0.775 77 N N -3.210 115.429 118.700 -0.101 0.000 2.325 77 N HA 0.075 4.790 4.740 -0.041 0.000 0.182 77 N C -1.043 174.463 175.510 -0.007 0.000 1.088 77 N CA 0.653 53.691 53.050 -0.021 0.000 0.879 77 N CB 0.897 39.407 38.487 0.039 0.000 0.983 77 N HN -0.468 7.799 8.380 -0.076 0.067 0.471 78 I N 1.409 121.959 120.570 -0.033 0.000 2.328 78 I HA 0.238 4.591 4.170 -0.037 -0.205 0.287 78 I C -1.570 174.494 176.117 -0.088 0.000 1.012 78 I CA -1.240 60.008 61.300 -0.085 0.000 1.195 78 I CB -0.209 37.624 38.000 -0.278 0.000 1.350 78 I HN -0.388 7.647 8.210 -0.025 0.160 0.464 79 N N 6.792 125.455 118.700 -0.061 0.000 2.458 79 N HA 0.269 4.967 4.740 -0.070 0.000 0.271 79 N C 0.355 175.815 175.510 -0.085 0.000 1.210 79 N CA -1.183 51.829 53.050 -0.063 0.000 0.978 79 N CB 1.601 40.066 38.487 -0.037 0.000 1.206 79 N HN 0.134 8.491 8.380 -0.038 0.000 0.536 80 S N -2.655 112.990 115.700 -0.091 0.000 2.711 80 S HA -0.134 4.232 4.470 -0.173 0.000 0.237 80 S C -0.532 174.010 174.600 -0.098 0.000 0.971 80 S CA 1.712 59.840 58.200 -0.121 0.000 0.964 80 S CB -0.762 62.375 63.200 -0.106 0.000 0.775 80 S HN 0.466 8.733 8.310 -0.071 0.000 0.540 81 N N 0.085 118.748 118.700 -0.063 0.000 2.197 81 N HA 0.056 4.766 4.740 -0.050 0.000 0.228 81 N C 0.316 175.823 175.510 -0.004 0.000 1.212 81 N CA -1.423 51.605 53.050 -0.037 0.000 0.883 81 N CB 0.583 39.060 38.487 -0.018 0.000 1.107 81 N HN -0.419 7.803 8.380 -0.055 0.125 0.519 82 G N 0.274 109.077 108.800 0.004 0.000 2.184 82 G HA2 -0.324 3.942 3.960 0.205 0.000 0.264 82 G HA3 -0.324 3.702 3.960 0.109 0.000 0.264 82 G C 0.026 175.012 174.900 0.143 0.000 0.975 82 G CA 0.422 45.602 45.100 0.133 0.000 0.642 82 G HN 0.390 8.584 8.290 -0.050 0.066 0.536 83 S N 1.486 117.211 115.700 0.042 0.000 2.505 83 S HA 0.069 4.684 4.470 0.005 -0.143 0.276 83 S C -0.924 173.694 174.600 0.030 0.000 1.274 83 S CA 0.171 58.382 58.200 0.018 0.000 1.053 83 S CB 0.706 63.903 63.200 -0.005 0.000 0.919 83 S HN -0.623 7.879 8.310 0.012 -0.184 0.490 84 I N 6.396 126.989 120.570 0.038 0.000 2.460 84 I HA 0.671 5.084 4.170 0.045 -0.215 0.298 84 I C 0.469 176.601 176.117 0.025 0.000 0.989 84 I CA -1.922 59.408 61.300 0.050 0.000 1.173 84 I CB 3.283 41.340 38.000 0.095 0.000 1.338 84 I HN -0.116 8.105 8.210 0.019 0.000 0.456 85 C N 6.934 126.248 119.300 0.023 0.000 2.158 85 C HA 0.022 4.495 4.460 0.022 0.000 0.350 85 C C -1.699 173.312 174.990 0.035 0.000 1.064 85 C CA -0.642 58.388 59.018 0.021 0.000 1.507 85 C CB -0.865 26.879 27.740 0.006 0.000 1.934 85 C HN 0.492 8.606 8.230 0.020 0.128 0.479 86 L N 8.695 129.946 121.223 0.047 0.000 2.343 86 L HA 0.459 4.832 4.340 0.056 0.000 0.278 86 L C -0.823 176.096 176.870 0.083 0.000 0.996 86 L CA -1.250 53.628 54.840 0.063 0.000 0.831 86 L CB 3.287 45.386 42.059 0.068 0.000 1.232 86 L HN -0.276 7.980 8.230 0.043 0.000 0.413 87 D N 8.091 128.537 120.400 0.077 0.000 2.160 87 D HA -0.376 4.314 4.640 0.084 0.000 0.189 87 D C 1.550 177.927 176.300 0.129 0.000 1.003 87 D CA 4.719 58.772 54.000 0.087 0.000 0.846 87 D CB -0.540 40.299 40.800 0.066 0.000 0.949 87 D HN 0.589 8.997 8.370 0.063 0.000 0.446 88 I N -5.617 115.038 120.570 0.141 0.000 3.102 88 I HA -0.285 3.885 4.170 0.181 0.109 0.278 88 I C 0.153 176.485 176.117 0.359 0.000 1.316 88 I CA 2.337 63.761 61.300 0.208 0.000 1.425 88 I CB -1.535 36.575 38.000 0.183 0.000 1.073 88 I HN -0.147 8.131 8.210 0.113 0.000 0.503 89 L N -4.672 116.709 121.223 0.263 0.000 2.878 89 L HA 0.273 4.803 4.340 0.316 0.000 0.253 89 L C -0.085 176.897 176.870 0.187 0.000 1.135 89 L CA -0.146 54.821 54.840 0.213 0.000 0.943 89 L CB 0.888 42.987 42.059 0.067 0.000 1.307 89 L HN 0.302 8.422 8.230 0.184 0.220 0.545 90 R N -3.718 116.897 120.500 0.191 0.000 2.310 90 R HA 0.170 4.628 4.340 0.198 0.000 0.199 90 R C 1.036 177.457 176.300 0.203 0.000 0.891 90 R CA 1.717 57.924 56.100 0.178 0.000 1.060 90 R CB 1.288 31.650 30.300 0.102 0.000 1.188 90 R HN -0.087 8.159 8.270 0.179 0.131 0.607 91 S N -0.688 115.112 115.700 0.167 0.000 2.741 91 S HA 0.173 4.718 4.470 0.125 0.000 0.245 91 S C 0.564 175.224 174.600 0.100 0.000 1.083 91 S CA 1.559 59.832 58.200 0.121 0.000 0.873 91 S CB 2.447 65.697 63.200 0.083 0.000 0.814 91 S HN 0.385 8.664 8.310 0.166 0.130 0.476 92 Q N -0.059 119.812 119.800 0.118 0.000 2.172 92 Q HA 0.216 4.574 4.340 0.030 0.000 0.217 92 Q C -1.477 174.574 176.000 0.086 0.000 0.832 92 Q CA -0.718 55.129 55.803 0.072 0.000 1.010 92 Q CB 1.386 30.158 28.738 0.058 0.000 1.133 92 Q HN 0.283 8.510 8.270 0.151 0.134 0.489 93 W N 1.345 122.622 121.300 -0.040 0.000 2.238 93 W HA -0.044 4.682 4.660 -0.011 -0.073 0.321 93 W C -2.049 174.370 176.519 -0.165 0.000 1.293 93 W CA 1.517 58.828 57.345 -0.056 0.000 1.204 93 W CB 0.885 30.363 29.460 0.029 0.000 1.167 93 W HN -0.265 8.009 8.180 0.272 0.069 0.553 94 S N 3.614 118.658 115.700 -1.093 0.000 2.607 94 S HA 0.324 4.341 4.470 -0.755 0.000 0.273 94 S C -2.341 171.513 174.600 -1.243 0.000 1.148 94 S CA -2.461 55.178 58.200 -0.935 0.000 0.833 94 S CB 0.803 63.722 63.200 -0.469 0.000 1.130 94 S HN -0.465 7.059 8.310 -1.311 0.000 0.470 95 P HA 0.032 4.332 4.420 -0.200 0.000 0.269 95 P C -1.608 175.531 177.300 -0.268 0.000 1.376 95 P CA 0.636 63.566 63.100 -0.282 0.000 0.775 95 P CB -0.931 30.786 31.700 0.028 0.000 1.345 96 A N -4.356 118.210 122.820 -0.424 0.000 2.469 96 A HA 0.120 4.341 4.320 -0.164 0.000 0.245 96 A C -0.585 176.842 177.584 -0.262 0.000 1.221 96 A CA -0.371 51.511 52.037 -0.260 0.000 0.946 96 A CB 1.302 20.180 19.000 -0.203 0.000 1.049 96 A HN -0.829 6.774 8.150 -0.628 0.170 0.529 97 L N 1.235 122.187 121.223 -0.452 0.000 2.264 97 L HA 0.170 4.445 4.340 -0.108 0.000 0.287 97 L C -0.610 176.274 176.870 0.023 0.000 1.039 97 L CA -1.081 53.625 54.840 -0.223 0.000 0.829 97 L CB -0.084 41.843 42.059 -0.220 0.000 1.211 97 L HN -0.692 7.040 8.230 -0.829 0.000 0.427 98 T N -1.186 113.414 114.554 0.077 0.000 2.748 98 T HA -0.027 4.614 4.350 0.181 -0.183 0.304 98 T C 1.173 176.018 174.700 0.242 0.000 1.041 98 T CA -1.549 60.642 62.100 0.153 0.000 1.033 98 T CB 1.588 70.505 68.868 0.082 0.000 0.995 98 T HN -0.099 8.157 8.240 0.026 0.000 0.536 99 I N 0.552 121.278 120.570 0.260 0.000 2.546 99 I HA -0.113 4.227 4.170 0.283 0.000 0.255 99 I C 1.748 177.974 176.117 0.182 0.000 1.163 99 I CA 1.443 62.908 61.300 0.276 0.000 1.457 99 I CB -1.318 36.938 38.000 0.426 0.000 1.092 99 I HN 0.332 8.551 8.210 0.231 0.129 0.434 100 S N 0.011 115.794 115.700 0.138 0.000 2.407 100 S HA -0.444 4.077 4.470 0.084 0.000 0.235 100 S C 1.569 176.219 174.600 0.083 0.000 1.036 100 S CA 3.657 61.911 58.200 0.090 0.000 1.013 100 S CB -0.324 62.913 63.200 0.061 0.000 0.820 100 S HN -0.221 8.173 8.310 0.136 -0.003 0.476 101 K N -0.163 120.297 120.400 0.100 0.000 2.029 101 K HA -0.093 4.267 4.320 0.066 0.000 0.205 101 K C 1.784 178.448 176.600 0.107 0.000 1.042 101 K CA 2.206 58.548 56.287 0.091 0.000 0.949 101 K CB 0.083 32.637 32.500 0.091 0.000 0.740 101 K HN -0.577 7.599 8.250 0.116 0.144 0.442 102 V N -0.755 119.250 119.914 0.151 0.000 2.626 102 V HA -0.211 3.989 4.120 0.134 0.000 0.252 102 V C 1.851 177.997 176.094 0.086 0.000 1.067 102 V CA 2.324 64.709 62.300 0.140 0.000 1.081 102 V CB -0.604 31.328 31.823 0.182 0.000 0.686 102 V HN -0.213 7.919 8.190 0.189 0.171 0.468 103 L N -0.887 120.384 121.223 0.081 0.000 2.083 103 L HA -0.336 4.010 4.340 0.011 0.000 0.209 103 L C 2.235 179.126 176.870 0.035 0.000 1.083 103 L CA 3.151 58.016 54.840 0.042 0.000 0.752 103 L CB -0.970 41.120 42.059 0.051 0.000 0.899 103 L HN 0.564 8.712 8.230 0.106 0.146 0.433 104 L N -1.458 119.794 121.223 0.048 0.000 2.156 104 L HA -0.245 4.117 4.340 0.037 0.000 0.208 104 L C 2.474 179.370 176.870 0.042 0.000 1.095 104 L CA 3.211 58.076 54.840 0.042 0.000 0.770 104 L CB -0.707 41.377 42.059 0.041 0.000 0.914 104 L HN -0.476 7.789 8.230 0.058 0.000 0.439 105 S N 0.333 116.064 115.700 0.051 0.000 2.383 105 S HA -0.258 4.239 4.470 0.045 0.000 0.227 105 S C 2.183 176.810 174.600 0.045 0.000 1.026 105 S CA 3.467 61.698 58.200 0.052 0.000 0.981 105 S CB -0.305 62.936 63.200 0.069 0.000 0.818 105 S HN -0.590 7.670 8.310 0.061 0.086 0.472 106 I N 0.958 121.554 120.570 0.043 0.000 2.315 106 I HA -0.320 3.884 4.170 0.058 0.000 0.248 106 I C 2.302 178.447 176.117 0.048 0.000 1.117 106 I CA 3.373 64.700 61.300 0.045 0.000 1.404 106 I CB 0.077 38.084 38.000 0.013 0.000 1.071 106 I HN 0.452 8.577 8.210 0.043 0.111 0.419 107 C N 1.306 120.629 119.300 0.039 0.000 2.403 107 C HA -0.439 4.071 4.460 0.084 0.000 0.279 107 C C 1.095 176.106 174.990 0.035 0.000 1.269 107 C CA 3.835 62.885 59.018 0.054 0.000 1.774 107 C CB -0.897 26.872 27.740 0.048 0.000 1.993 107 C HN 0.602 8.734 8.230 0.029 0.116 0.496 108 S N -0.485 115.229 115.700 0.023 0.000 2.481 108 S HA -0.112 4.365 4.470 0.012 0.000 0.231 108 S C 1.600 176.185 174.600 -0.026 0.000 0.996 108 S CA 3.372 61.578 58.200 0.010 0.000 0.942 108 S CB -0.583 62.632 63.200 0.024 0.000 0.768 108 S HN -0.187 8.048 8.310 0.030 0.093 0.520 109 L N 0.386 121.570 121.223 -0.065 0.000 2.240 109 L HA -0.069 4.189 4.340 -0.135 0.000 0.211 109 L C 1.081 177.669 176.870 -0.469 0.000 1.106 109 L CA 1.516 56.210 54.840 -0.243 0.000 0.793 109 L CB -0.967 40.950 42.059 -0.237 0.000 0.927 109 L HN -0.032 8.004 8.230 -0.022 0.181 0.446 110 L N -2.776 118.327 121.223 -0.200 0.000 2.249 110 L HA -0.155 3.983 4.340 -0.336 0.000 0.207 110 L C 2.575 179.340 176.870 -0.175 0.000 1.090 110 L CA 2.823 57.563 54.840 -0.166 0.000 0.802 110 L CB -0.389 41.757 42.059 0.145 0.000 0.947 110 L HN -0.733 7.357 8.230 -0.076 0.094 0.453 111 C N -0.398 118.866 119.300 -0.060 0.000 2.564 111 C HA -0.095 4.350 4.460 -0.024 0.000 0.281 111 C C 1.183 176.167 174.990 -0.010 0.000 1.314 111 C CA 3.206 62.212 59.018 -0.021 0.000 1.706 111 C CB -0.429 27.321 27.740 0.016 0.000 2.109 111 C HN 0.764 8.776 8.230 -0.038 0.195 0.502 112 D N -0.665 119.736 120.400 0.002 0.000 2.339 112 D HA 0.251 4.910 4.640 0.033 0.000 0.217 112 D C -2.029 174.312 176.300 0.069 0.000 1.050 112 D CA -0.974 53.045 54.000 0.031 0.000 0.856 112 D CB -0.527 40.292 40.800 0.031 0.000 0.922 112 D HN -0.042 8.147 8.370 -0.013 0.174 0.518 113 P HA -0.312 4.442 4.420 0.357 -0.120 0.229 113 P C -1.812 175.607 177.300 0.200 0.000 1.028 113 P CA 0.754 64.009 63.100 0.258 0.000 0.829 113 P CB -0.880 31.032 31.700 0.354 0.000 0.734 114 N N 4.053 122.831 118.700 0.130 0.000 2.488 114 N HA -0.022 4.759 4.740 0.068 0.000 0.274 114 N C -1.159 174.336 175.510 -0.025 0.000 1.111 114 N CA -1.148 51.931 53.050 0.047 0.000 0.974 114 N CB 0.486 38.985 38.487 0.020 0.000 1.089 114 N HN 0.082 8.568 8.380 0.178 0.000 0.465 115 P HA 0.388 4.971 4.420 0.271 0.000 0.228 115 P C -1.890 175.427 177.300 0.027 0.000 1.873 115 P CA -0.747 62.429 63.100 0.127 0.000 1.033 115 P CB 0.090 31.875 31.700 0.142 0.000 1.707 116 D N -1.418 118.959 120.400 -0.039 0.000 3.206 116 D HA -0.017 4.619 4.640 -0.005 0.000 0.267 116 D C -1.303 174.969 176.300 -0.045 0.000 1.506 116 D CA 0.584 54.569 54.000 -0.025 0.000 1.173 116 D CB 1.232 42.025 40.800 -0.012 0.000 1.141 116 D HN -0.732 7.519 8.370 -0.095 0.062 0.350 117 D N 0.100 120.462 120.400 -0.064 0.000 2.295 117 D HA 0.291 4.913 4.640 -0.031 0.000 0.248 117 D C -1.772 174.481 176.300 -0.078 0.000 1.154 117 D CA -1.890 52.079 54.000 -0.051 0.000 0.857 117 D CB 1.653 42.435 40.800 -0.030 0.000 1.117 117 D HN -0.131 8.194 8.370 -0.074 0.000 0.468 118 P HA 0.216 4.589 4.420 -0.079 0.000 0.295 118 P C -1.772 175.507 177.300 -0.034 0.000 1.354 118 P CA -0.671 62.399 63.100 -0.051 0.000 0.814 118 P CB 0.762 32.447 31.700 -0.026 0.000 0.935 119 L N 5.445 126.644 121.223 -0.041 0.000 2.200 119 L HA 0.131 4.460 4.340 -0.017 0.000 0.200 119 L C -0.411 176.448 176.870 -0.017 0.000 1.072 119 L CA 0.498 55.323 54.840 -0.025 0.000 0.787 119 L CB 1.568 43.612 42.059 -0.025 0.000 0.957 119 L HN 0.862 8.946 8.230 -0.061 0.110 0.459 120 V N -1.843 118.060 119.914 -0.018 0.000 2.439 120 V HA 0.331 4.447 4.120 -0.006 0.000 0.282 120 V C -1.094 175.006 176.094 0.009 0.000 1.039 120 V CA -3.436 58.861 62.300 -0.004 0.000 0.913 120 V CB -0.873 30.949 31.823 -0.001 0.000 0.983 120 V HN -0.740 7.433 8.190 -0.028 0.000 0.460 121 P HA -0.208 4.221 4.420 0.014 0.000 0.216 121 P C 0.274 177.594 177.300 0.034 0.000 1.157 121 P CA 2.569 65.680 63.100 0.019 0.000 0.880 121 P CB 0.057 31.768 31.700 0.017 0.000 0.791 122 E N -3.487 116.743 120.200 0.051 0.000 2.127 122 E HA -0.171 4.218 4.350 0.065 0.000 0.191 122 E C 1.728 178.398 176.600 0.117 0.000 0.964 122 E CA 1.880 58.328 56.400 0.080 0.000 0.832 122 E CB -0.646 29.114 29.700 0.100 0.000 0.790 122 E HN 0.417 8.805 8.360 0.046 0.000 0.465 123 I N 0.448 121.096 120.570 0.130 0.000 2.394 123 I HA -0.189 4.185 4.170 0.341 0.000 0.251 123 I C 1.250 177.445 176.117 0.129 0.000 1.136 123 I CA 2.458 63.879 61.300 0.201 0.000 1.425 123 I CB -0.549 37.537 38.000 0.143 0.000 1.079 123 I HN -0.470 7.794 8.210 0.090 0.000 0.425 124 A N -1.410 121.438 122.820 0.048 0.000 1.940 124 A HA -0.400 3.882 4.320 -0.064 0.000 0.219 124 A C 1.609 179.233 177.584 0.067 0.000 1.176 124 A CA 3.578 55.619 52.037 0.006 0.000 0.631 124 A CB -0.742 18.245 19.000 -0.021 0.000 0.814 124 A HN -0.436 7.736 8.150 0.037 0.000 0.446 125 R N -0.730 119.812 120.500 0.069 0.000 2.064 125 R HA -0.211 4.158 4.340 0.048 0.000 0.228 125 R C 2.692 179.032 176.300 0.068 0.000 1.144 125 R CA 2.422 58.557 56.100 0.060 0.000 0.932 125 R CB -0.363 29.966 30.300 0.048 0.000 0.833 125 R HN -0.293 7.877 8.270 0.067 0.141 0.429 126 I N -3.866 116.753 120.570 0.081 0.000 2.761 126 I HA -0.409 3.825 4.170 0.007 -0.059 0.266 126 I C 0.127 176.293 176.117 0.081 0.000 1.239 126 I CA 2.347 63.675 61.300 0.047 0.000 1.451 126 I CB -1.184 36.825 38.000 0.014 0.000 1.096 126 I HN 0.314 8.477 8.210 0.100 0.107 0.465 127 Y N 0.079 120.365 120.300 -0.024 0.000 2.205 127 Y HA -0.306 4.242 4.550 -0.004 0.000 0.292 127 Y C 0.670 176.506 175.900 -0.106 0.000 1.119 127 Y CA 2.705 60.739 58.100 -0.110 0.000 1.117 127 Y CB 1.439 39.720 38.460 -0.298 0.000 1.037 127 Y HN -1.014 7.167 8.280 0.182 0.209 0.510 128 K N -3.907 116.503 120.400 0.016 0.000 2.476 128 K HA -0.001 4.192 4.320 -0.211 0.000 0.196 128 K C 0.115 176.686 176.600 -0.049 0.000 1.025 128 K CA 1.631 57.892 56.287 -0.043 0.000 1.138 128 K CB -0.447 32.111 32.500 0.097 0.000 0.860 128 K HN -0.443 7.907 8.250 0.168 0.000 0.515 129 T N -0.399 114.128 114.554 -0.044 0.000 3.705 129 T HA 0.034 4.365 4.350 -0.031 0.000 0.267 129 T C -1.076 173.605 174.700 -0.030 0.000 0.954 129 T CA 1.406 63.490 62.100 -0.026 0.000 1.149 129 T CB 1.823 70.688 68.868 -0.004 0.000 1.118 129 T HN -0.619 7.473 8.240 -0.052 0.117 0.414 130 D N 4.377 124.763 120.400 -0.024 0.000 2.845 130 D HA 0.099 4.714 4.640 -0.041 0.000 0.235 130 D C -0.139 176.135 176.300 -0.044 0.000 1.158 130 D CA -0.951 53.025 54.000 -0.041 0.000 0.990 130 D CB -0.708 40.060 40.800 -0.053 0.000 1.094 130 D HN -0.425 7.862 8.370 -0.009 0.077 0.486 131 R N 2.256 122.735 120.500 -0.034 0.000 2.228 131 R HA -0.534 3.859 4.340 0.088 0.000 0.259 131 R C 1.084 177.335 176.300 -0.081 0.000 1.183 131 R CA 3.290 59.383 56.100 -0.012 0.000 1.002 131 R CB -0.149 30.128 30.300 -0.039 0.000 0.879 131 R HN -0.286 7.886 8.270 -0.040 0.074 0.467 132 E N -1.983 118.154 120.200 -0.104 0.000 2.038 132 E HA -0.314 3.947 4.350 -0.149 0.000 0.195 132 E C 2.598 179.073 176.600 -0.209 0.000 1.000 132 E CA 2.697 59.010 56.400 -0.145 0.000 0.803 132 E CB -1.265 28.362 29.700 -0.122 0.000 0.750 132 E HN 0.113 8.380 8.360 -0.084 0.043 0.448 133 K N -1.867 118.388 120.400 -0.241 0.000 2.103 133 K HA -0.293 3.689 4.320 -0.564 0.000 0.207 133 K C 2.178 178.502 176.600 -0.460 0.000 1.048 133 K CA 2.391 58.385 56.287 -0.489 0.000 0.930 133 K CB -0.309 31.875 32.500 -0.526 0.000 0.716 133 K HN 0.259 8.467 8.250 -0.177 -0.064 0.444 134 Y N -0.863 119.299 120.300 -0.230 0.000 2.138 134 Y HA -0.302 4.309 4.550 0.101 0.000 0.286 134 Y C 1.353 177.337 175.900 0.141 0.000 1.115 134 Y CA 2.236 60.359 58.100 0.039 0.000 1.105 134 Y CB 0.025 38.562 38.460 0.128 0.000 1.004 134 Y HN -0.887 7.377 8.280 0.012 0.023 0.494 135 N N 0.012 118.344 118.700 -0.613 0.000 2.028 135 N HA -0.435 4.077 4.740 -0.380 0.000 0.194 135 N C 2.076 177.473 175.510 -0.187 0.000 1.050 135 N CA 4.088 56.848 53.050 -0.483 0.000 0.848 135 N CB -0.239 37.926 38.487 -0.535 0.000 1.038 135 N HN -0.724 7.230 8.380 -0.710 0.000 0.423 136 R N -0.675 119.690 120.500 -0.225 0.000 2.105 136 R HA -0.338 3.918 4.340 -0.139 0.000 0.239 136 R C 2.211 178.357 176.300 -0.256 0.000 1.135 136 R CA 3.515 59.501 56.100 -0.190 0.000 0.967 136 R CB -0.109 30.082 30.300 -0.181 0.000 0.861 136 R HN -0.503 7.614 8.270 -0.255 0.000 0.442 137 I N -3.227 117.110 120.570 -0.388 0.000 2.385 137 I HA -0.013 3.947 4.170 -0.654 -0.183 0.244 137 I C 1.861 177.384 176.117 -0.990 0.000 1.089 137 I CA 0.467 61.336 61.300 -0.719 0.000 1.410 137 I CB -1.019 36.534 38.000 -0.744 0.000 1.117 137 I HN -0.696 7.268 8.210 -0.347 0.038 0.429 138 A N 0.517 122.976 122.820 -0.602 0.000 2.015 138 A HA -0.267 4.042 4.320 -0.019 0.000 0.219 138 A C 1.730 179.190 177.584 -0.208 0.000 1.163 138 A CA 3.083 54.865 52.037 -0.424 0.000 0.646 138 A CB -0.681 17.808 19.000 -0.852 0.000 0.806 138 A HN -0.406 7.503 8.150 -0.401 0.000 0.448 139 R N -1.257 119.207 120.500 -0.060 0.000 2.119 139 R HA -0.201 4.350 4.340 0.352 0.000 0.222 139 R C 1.673 178.031 176.300 0.097 0.000 1.088 139 R CA 2.689 58.898 56.100 0.181 0.000 0.984 139 R CB 0.240 30.657 30.300 0.194 0.000 0.884 139 R HN 0.219 8.411 8.270 -0.107 0.014 0.447 140 E N 1.105 121.279 120.200 -0.042 0.000 2.072 140 E HA -0.267 4.101 4.350 0.031 0.000 0.191 140 E C 2.277 178.990 176.600 0.189 0.000 0.985 140 E CA 2.847 59.241 56.400 -0.010 0.000 0.801 140 E CB -0.768 28.848 29.700 -0.141 0.000 0.750 140 E HN -0.296 7.775 8.360 -0.169 0.188 0.452 141 W N -1.525 119.914 121.300 0.231 0.000 2.363 141 W HA -0.061 4.957 4.660 0.597 0.000 0.296 141 W C 2.726 179.410 176.519 0.274 0.000 1.212 141 W CA 1.949 59.519 57.345 0.376 0.000 1.260 141 W CB -0.879 28.760 29.460 0.298 0.000 1.131 141 W HN 0.730 8.734 8.180 -0.111 0.110 0.530 142 T N 2.119 116.900 114.554 0.379 0.000 2.665 142 T HA -0.460 3.767 4.350 -0.204 0.000 0.268 142 T C 1.837 176.590 174.700 0.088 0.000 1.035 142 T CA 5.409 67.575 62.100 0.111 0.000 1.151 142 T CB -0.439 68.564 68.868 0.225 0.000 0.862 142 T HN -0.180 8.119 8.240 0.408 0.186 0.438 143 Q N -0.330 119.547 119.800 0.129 0.000 2.079 143 Q HA -0.239 4.132 4.340 0.052 0.000 0.200 143 Q C 2.020 178.055 176.000 0.059 0.000 0.974 143 Q CA 2.748 58.598 55.803 0.077 0.000 0.840 143 Q CB 0.108 28.884 28.738 0.065 0.000 0.898 143 Q HN -0.434 7.832 8.270 0.160 0.100 0.430 144 K N -2.646 117.812 120.400 0.096 0.000 2.099 144 K HA -0.119 4.138 4.320 -0.105 0.000 0.203 144 K C 1.609 178.103 176.600 -0.177 0.000 1.047 144 K CA 2.578 58.813 56.287 -0.088 0.000 0.963 144 K CB 0.973 33.374 32.500 -0.166 0.000 0.759 144 K HN -0.219 8.065 8.250 0.211 0.093 0.451 145 Y N -4.553 115.835 120.300 0.146 0.000 2.535 145 Y HA 0.005 4.609 4.550 0.090 0.000 0.266 145 Y C 0.417 176.472 175.900 0.257 0.000 1.088 145 Y CA 0.921 59.109 58.100 0.147 0.000 1.285 145 Y CB 1.112 39.652 38.460 0.134 0.000 1.166 145 Y HN 0.108 8.520 8.280 0.413 0.117 0.525 146 A N -1.398 121.584 122.820 0.269 0.000 2.984 146 A HA 0.093 4.656 4.320 0.311 -0.057 0.212 146 A C 0.049 177.635 177.584 0.005 0.000 2.164 146 A CA -0.293 51.774 52.037 0.050 0.000 0.982 146 A CB 1.215 19.922 19.000 -0.488 0.000 1.352 146 A HN -0.456 7.824 8.150 0.215 0.000 0.491 147 M N 0.000 119.559 119.600 -0.069 0.000 2.572 147 M HA 0.000 4.764 4.480 -0.041 -0.309 0.227 147 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 147 M CB 0.000 32.602 32.600 0.003 0.000 1.302 147 M HN 0.000 8.213 8.290 -0.128 0.000 0.411