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 2rq7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVMTVRVIAP DKTVWDAPAE EVILPSTTGQ LGILSNHAPL LTALETGVMR DATA SEQUENCE VRQDREWVAI ALMGGFAEVE NNEVTILVNG AERGDTIDPQ EAQQTLEIAE DATA SEQUENCE ANLRKAEGAR QKIEANLALR RARTRVEASN TISS 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 4.486 4.480 0.011 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 V N -4.966 114.956 119.914 0.014 0.000 3.112 2 V HA 0.264 4.394 4.120 0.017 0.000 0.310 2 V C -1.827 174.279 176.094 0.020 0.000 1.364 2 V CA -1.595 60.714 62.300 0.015 0.000 1.058 2 V CB 2.244 34.073 31.823 0.010 0.000 1.079 2 V HN -0.738 7.461 8.190 0.014 0.000 0.463 3 M N 0.132 119.744 119.600 0.020 0.000 2.409 3 M HA 0.290 4.786 4.480 0.028 0.000 0.329 3 M C -1.647 174.665 176.300 0.020 0.000 1.180 3 M CA -0.405 54.909 55.300 0.024 0.000 1.053 3 M CB 2.591 35.206 32.600 0.024 0.000 1.586 3 M HN 0.346 8.646 8.290 0.018 0.000 0.461 4 T N 4.445 119.014 114.554 0.024 0.000 3.008 4 T HA 0.162 4.524 4.350 0.020 0.000 0.328 4 T C -2.027 172.691 174.700 0.030 0.000 1.020 4 T CA -0.451 61.664 62.100 0.024 0.000 1.043 4 T CB 1.062 69.945 68.868 0.026 0.000 1.010 4 T HN 0.157 8.327 8.240 0.028 0.087 0.466 5 V N 6.099 126.030 119.914 0.029 0.000 2.472 5 V HA 0.295 4.436 4.120 0.035 0.000 0.290 5 V C -2.834 173.289 176.094 0.048 0.000 1.037 5 V CA -2.606 59.715 62.300 0.035 0.000 0.908 5 V CB 2.775 34.615 31.823 0.028 0.000 0.985 5 V HN -0.003 8.201 8.190 0.024 0.000 0.454 6 R N 6.470 127.004 120.500 0.057 0.000 2.621 6 R HA 0.468 4.941 4.340 0.097 -0.075 0.284 6 R C -2.305 174.039 176.300 0.073 0.000 0.998 6 R CA -1.790 54.357 56.100 0.079 0.000 0.895 6 R CB 3.442 33.790 30.300 0.080 0.000 1.195 6 R HN -0.036 8.264 8.270 0.050 0.000 0.450 7 V N 3.523 123.490 119.914 0.089 0.000 2.539 7 V HA 0.127 4.280 4.120 0.055 0.000 0.292 7 V C -1.459 174.666 176.094 0.052 0.000 1.045 7 V CA 0.005 62.346 62.300 0.068 0.000 0.945 7 V CB 1.499 33.366 31.823 0.074 0.000 0.993 7 V HN 0.156 8.419 8.190 0.122 0.000 0.464 8 I N 4.539 125.130 120.570 0.035 0.000 2.802 8 I HA 0.187 4.360 4.170 0.005 0.000 0.298 8 I C -2.455 173.670 176.117 0.012 0.000 1.176 8 I CA -1.113 60.198 61.300 0.019 0.000 1.025 8 I CB 4.381 42.396 38.000 0.025 0.000 1.243 8 I HN 0.841 8.970 8.210 0.036 0.102 0.424 9 A N 1.947 124.766 122.820 -0.002 0.000 2.386 9 A HA 0.967 5.495 4.320 -0.000 -0.208 0.308 9 A C -1.400 176.184 177.584 0.000 0.000 1.128 9 A CA -3.459 48.575 52.037 -0.005 0.000 0.789 9 A CB 1.744 20.733 19.000 -0.017 0.000 1.325 9 A HN 0.639 8.782 8.150 -0.012 0.000 0.437 10 P HA -0.111 4.321 4.420 0.019 0.000 0.234 10 P C -1.087 176.212 177.300 -0.001 0.000 1.167 10 P CA 1.929 65.036 63.100 0.011 0.000 0.763 10 P CB 0.105 31.815 31.700 0.017 0.000 0.835 11 D N -4.223 116.170 120.400 -0.011 0.000 2.423 11 D HA 0.051 4.683 4.640 -0.013 0.000 0.212 11 D C -0.590 175.694 176.300 -0.027 0.000 1.060 11 D CA 0.452 54.441 54.000 -0.018 0.000 0.872 11 D CB 1.269 42.057 40.800 -0.021 0.000 1.012 11 D HN 0.111 8.395 8.370 -0.013 0.078 0.503 12 K N -3.440 116.941 120.400 -0.032 0.000 3.417 12 K HA 0.046 4.341 4.320 -0.041 0.000 0.375 12 K C -2.586 173.982 176.600 -0.054 0.000 1.013 12 K CA -0.386 55.872 56.287 -0.048 0.000 0.769 12 K CB 2.397 34.857 32.500 -0.068 0.000 1.443 12 K HN -0.946 7.172 8.250 -0.026 0.116 0.474 13 T N -0.506 114.000 114.554 -0.081 0.000 2.929 13 T HA 0.168 4.488 4.350 -0.049 0.000 0.284 13 T C -0.553 174.059 174.700 -0.147 0.000 1.014 13 T CA -0.850 61.198 62.100 -0.086 0.000 1.051 13 T CB 1.032 69.851 68.868 -0.081 0.000 1.028 13 T HN 0.023 8.206 8.240 -0.095 0.000 0.485 14 V N 3.933 123.787 119.914 -0.099 0.000 2.502 14 V HA 0.136 4.137 4.120 -0.198 0.000 0.234 14 V C -0.592 175.424 176.094 -0.131 0.000 1.072 14 V CA 1.678 63.913 62.300 -0.107 0.000 1.094 14 V CB 1.361 33.204 31.823 0.033 0.000 0.761 14 V HN 0.094 8.260 8.190 -0.039 0.000 0.489 15 W N -4.936 116.366 121.300 0.004 0.000 3.027 15 W HA 0.068 4.730 4.660 0.003 0.000 0.363 15 W C -3.001 173.521 176.519 0.005 0.000 1.029 15 W CA 0.036 57.383 57.345 0.003 0.000 1.062 15 W CB 3.087 32.548 29.460 0.001 0.000 1.483 15 W HN -0.588 7.681 8.180 0.149 0.000 0.553 16 D N -0.615 119.984 120.400 0.332 0.000 2.358 16 D HA 0.304 5.142 4.640 0.131 -0.119 0.253 16 D C -1.800 174.544 176.300 0.074 0.000 1.288 16 D CA -0.345 53.749 54.000 0.155 0.000 0.950 16 D CB 0.689 41.564 40.800 0.125 0.000 1.197 16 D HN -0.096 8.545 8.370 0.452 0.000 0.550 17 A N 4.672 127.512 122.820 0.034 0.000 2.311 17 A HA 0.606 4.899 4.320 -0.044 0.000 0.334 17 A C -2.758 174.823 177.584 -0.005 0.000 1.139 17 A CA -2.857 49.167 52.037 -0.023 0.000 0.830 17 A CB 0.847 19.809 19.000 -0.063 0.000 1.234 17 A HN -0.191 7.993 8.150 0.056 0.000 0.483 18 P HA 0.208 4.743 4.420 0.003 -0.113 0.275 18 P C -1.346 175.953 177.300 -0.003 0.000 1.270 18 P CA -0.803 62.293 63.100 -0.007 0.000 0.791 18 P CB 0.934 32.625 31.700 -0.015 0.000 1.089 19 A N -5.226 117.597 122.820 0.005 0.000 2.515 19 A HA 0.118 4.443 4.320 0.008 0.000 0.292 19 A C -2.518 175.075 177.584 0.015 0.000 1.065 19 A CA 0.049 52.093 52.037 0.010 0.000 0.641 19 A CB 2.605 21.614 19.000 0.015 0.000 1.306 19 A HN 0.056 8.210 8.150 0.006 0.000 0.441 20 E N -1.782 118.429 120.200 0.020 0.000 2.571 20 E HA 0.274 4.637 4.350 0.021 0.000 0.204 20 E C -1.139 175.476 176.600 0.025 0.000 0.851 20 E CA 0.748 57.161 56.400 0.022 0.000 1.358 20 E CB 4.015 33.729 29.700 0.023 0.000 1.327 20 E HN 0.092 8.466 8.360 0.022 0.000 0.665 21 E N -1.380 118.835 120.200 0.025 0.000 2.304 21 E HA 0.342 4.702 4.350 0.016 0.000 0.277 21 E C -2.578 174.032 176.600 0.016 0.000 0.898 21 E CA -1.162 55.250 56.400 0.020 0.000 0.764 21 E CB 3.585 33.300 29.700 0.024 0.000 1.216 21 E HN -0.500 7.877 8.360 0.028 0.000 0.419 22 V N 6.242 126.156 119.914 0.000 0.000 2.409 22 V HA 0.456 4.738 4.120 0.010 -0.156 0.291 22 V C -1.687 174.399 176.094 -0.013 0.000 1.020 22 V CA -1.082 61.215 62.300 -0.004 0.000 0.848 22 V CB 1.425 33.239 31.823 -0.016 0.000 0.990 22 V HN 0.481 8.666 8.190 -0.009 0.000 0.430 23 I N 9.052 129.620 120.570 -0.004 0.000 2.418 23 I HA 0.819 5.157 4.170 -0.014 -0.176 0.287 23 I C -2.532 173.581 176.117 -0.008 0.000 1.008 23 I CA -2.346 58.949 61.300 -0.009 0.000 1.104 23 I CB 2.029 40.025 38.000 -0.007 0.000 1.264 23 I HN 0.092 8.305 8.210 0.006 0.000 0.438 24 L N 4.958 126.174 121.223 -0.011 0.000 2.710 24 L HA 0.690 5.024 4.340 -0.009 0.000 0.260 24 L C -3.029 173.836 176.870 -0.009 0.000 0.993 24 L CA -2.016 52.819 54.840 -0.009 0.000 0.877 24 L CB 2.686 44.741 42.059 -0.006 0.000 1.461 24 L HN 0.124 8.345 8.230 -0.014 0.000 0.413 25 P HA 0.325 4.973 4.420 -0.004 -0.231 0.271 25 P C -0.786 176.513 177.300 -0.002 0.000 1.216 25 P CA -0.442 62.655 63.100 -0.005 0.000 0.771 25 P CB 0.536 32.232 31.700 -0.006 0.000 0.864 26 S N 0.789 116.490 115.700 0.002 0.000 2.900 26 S HA 0.225 4.700 4.470 0.007 0.000 0.320 26 S C 0.841 175.448 174.600 0.012 0.000 1.130 26 S CA -2.730 55.475 58.200 0.008 0.000 0.863 26 S CB 2.501 65.707 63.200 0.011 0.000 1.295 26 S HN -0.821 7.357 8.310 0.002 0.133 0.596 27 T N 2.519 117.086 114.554 0.021 0.000 2.597 27 T HA -0.236 4.126 4.350 0.020 0.000 0.267 27 T C 1.373 176.083 174.700 0.017 0.000 1.053 27 T CA 3.615 65.729 62.100 0.023 0.000 1.165 27 T CB -0.296 68.591 68.868 0.032 0.000 0.863 27 T HN 0.443 8.699 8.240 0.027 0.000 0.427 28 T N -1.011 113.554 114.554 0.018 0.000 2.977 28 T HA -0.149 4.210 4.350 0.015 0.000 0.271 28 T C 0.647 175.354 174.700 0.011 0.000 1.105 28 T CA 0.544 62.653 62.100 0.015 0.000 1.116 28 T CB 0.057 68.935 68.868 0.018 0.000 0.878 28 T HN -0.269 7.984 8.240 0.021 0.000 0.509 29 G N 0.091 108.897 108.800 0.009 0.000 2.561 29 G HA2 -0.296 3.708 3.960 0.004 0.000 0.203 29 G HA3 -0.296 3.667 3.960 0.005 0.000 0.203 29 G C -2.191 172.711 174.900 0.003 0.000 1.101 29 G CA -0.203 44.900 45.100 0.005 0.000 0.711 29 G HN -0.533 7.559 8.290 0.011 0.204 0.511 30 Q N 0.781 120.584 119.800 0.005 0.000 2.353 30 Q HA 0.244 4.584 4.340 -0.001 0.000 0.268 30 Q C -1.872 174.130 176.000 0.003 0.000 1.045 30 Q CA -1.089 54.716 55.803 0.003 0.000 0.811 30 Q CB 2.316 31.056 28.738 0.004 0.000 1.305 30 Q HN -0.237 7.973 8.270 0.008 0.065 0.447 31 L N 5.401 126.621 121.223 -0.005 0.000 2.464 31 L HA 0.411 4.746 4.340 -0.008 0.000 0.266 31 L C -2.395 174.457 176.870 -0.031 0.000 0.965 31 L CA -0.261 54.570 54.840 -0.015 0.000 0.833 31 L CB 3.785 45.834 42.059 -0.018 0.000 1.296 31 L HN 0.054 8.280 8.230 -0.007 0.000 0.405 32 G N 4.337 113.108 108.800 -0.050 0.000 2.782 32 G HA2 0.463 4.625 3.960 -0.048 0.000 0.289 32 G HA3 0.463 4.409 3.960 -0.023 0.000 0.289 32 G C -1.376 173.427 174.900 -0.161 0.000 1.463 32 G CA -0.317 44.747 45.100 -0.060 0.000 1.019 32 G HN -0.035 8.227 8.290 -0.047 0.000 0.536 33 I N 6.964 127.431 120.570 -0.171 0.000 2.330 33 I HA 0.105 3.930 4.170 -0.574 0.000 0.289 33 I C -1.764 174.291 176.117 -0.104 0.000 1.001 33 I CA -0.366 60.774 61.300 -0.266 0.000 1.193 33 I CB 1.231 39.114 38.000 -0.196 0.000 1.345 33 I HN 0.123 8.270 8.210 -0.104 0.000 0.461 34 L N 4.975 126.176 121.223 -0.037 0.000 2.271 34 L HA 0.357 4.711 4.340 0.023 0.000 0.265 34 L C 0.664 177.583 176.870 0.081 0.000 1.013 34 L CA -1.631 53.238 54.840 0.049 0.000 0.820 34 L CB 2.786 44.895 42.059 0.084 0.000 1.352 34 L HN 0.282 8.478 8.230 -0.058 0.000 0.443 35 S N 1.015 116.753 115.700 0.063 0.000 2.355 35 S HA -0.358 4.145 4.470 0.055 0.000 0.222 35 S C 1.185 175.828 174.600 0.071 0.000 1.031 35 S CA 3.354 61.589 58.200 0.058 0.000 0.993 35 S CB 0.361 63.584 63.200 0.039 0.000 0.859 35 S HN 0.319 8.660 8.310 0.051 0.000 0.453 36 N N 0.307 119.049 118.700 0.070 0.000 2.459 36 N HA -0.262 4.502 4.740 0.040 0.000 0.181 36 N C -0.915 174.635 175.510 0.067 0.000 1.046 36 N CA 0.746 53.829 53.050 0.054 0.000 0.904 36 N CB -0.612 37.897 38.487 0.037 0.000 0.964 36 N HN -0.041 8.378 8.380 0.066 0.000 0.444 37 H N 0.935 120.012 119.070 0.012 0.000 3.157 37 H HA -0.139 4.423 4.556 0.011 0.000 0.299 37 H C -0.608 174.727 175.328 0.011 0.000 0.961 37 H CA -0.248 55.807 56.048 0.012 0.000 1.428 37 H CB 0.885 30.655 29.762 0.014 0.000 1.459 37 H HN -0.373 7.864 8.280 0.196 0.161 0.566 38 A N 6.380 129.031 122.820 -0.282 0.000 2.521 38 A HA -0.103 4.181 4.320 -0.059 0.000 0.237 38 A C -1.612 175.963 177.584 -0.015 0.000 1.087 38 A CA -0.688 51.263 52.037 -0.143 0.000 0.777 38 A CB -0.255 18.637 19.000 -0.181 0.000 1.035 38 A HN 0.343 8.227 8.150 -0.443 0.000 0.510 39 P HA -0.022 4.688 4.420 0.094 -0.233 0.269 39 P C -1.438 175.900 177.300 0.063 0.000 1.252 39 P CA 0.085 63.220 63.100 0.059 0.000 0.780 39 P CB -0.205 31.514 31.700 0.031 0.000 0.829 40 L N 5.049 126.344 121.223 0.121 0.000 2.466 40 L HA 0.411 4.790 4.340 0.066 0.000 0.258 40 L C -2.521 174.405 176.870 0.093 0.000 0.973 40 L CA -0.612 54.295 54.840 0.111 0.000 0.826 40 L CB 4.367 46.533 42.059 0.178 0.000 1.372 40 L HN 0.108 8.435 8.230 0.161 0.000 0.409 41 L N -0.615 120.644 121.223 0.059 0.000 2.334 41 L HA 0.511 4.880 4.340 0.048 0.000 0.275 41 L C -1.030 175.868 176.870 0.048 0.000 1.036 41 L CA -1.029 53.837 54.840 0.043 0.000 0.807 41 L CB 1.796 43.862 42.059 0.012 0.000 1.231 41 L HN 0.101 8.361 8.230 0.049 0.000 0.438 42 T N -1.427 113.161 114.554 0.057 0.000 2.787 42 T HA 0.452 4.837 4.350 0.059 0.000 0.297 42 T C -1.812 172.959 174.700 0.119 0.000 1.221 42 T CA -1.613 60.528 62.100 0.068 0.000 1.006 42 T CB 2.730 71.626 68.868 0.048 0.000 1.328 42 T HN 0.726 9.004 8.240 0.064 0.000 0.509 43 A N -0.248 122.649 122.820 0.128 0.000 2.401 43 A HA 0.443 4.950 4.320 0.313 0.000 0.310 43 A C -2.623 175.021 177.584 0.101 0.000 1.075 43 A CA -0.910 51.249 52.037 0.203 0.000 0.746 43 A CB 2.617 21.768 19.000 0.251 0.000 1.277 43 A HN 0.325 8.529 8.150 0.090 0.000 0.425 44 L N -0.269 120.987 121.223 0.055 0.000 2.393 44 L HA 0.457 4.803 4.340 0.011 0.000 0.260 44 L C -0.680 176.158 176.870 -0.052 0.000 1.002 44 L CA -0.868 53.971 54.840 -0.002 0.000 0.818 44 L CB 3.546 45.599 42.059 -0.010 0.000 1.369 44 L HN -0.164 8.097 8.230 0.052 0.000 0.412 45 E N 0.242 120.418 120.200 -0.039 0.000 2.284 45 E HA 0.207 4.509 4.350 -0.080 0.000 0.255 45 E C -0.569 176.000 176.600 -0.052 0.000 1.052 45 E CA -1.489 54.880 56.400 -0.052 0.000 0.904 45 E CB 1.125 30.808 29.700 -0.028 0.000 1.217 45 E HN 0.084 8.432 8.360 -0.021 0.000 0.438 46 T N -0.688 113.836 114.554 -0.051 0.000 2.778 46 T HA -0.500 3.760 4.350 -0.049 0.062 0.282 46 T C -0.022 174.661 174.700 -0.027 0.000 0.983 46 T CA 0.899 62.974 62.100 -0.041 0.000 1.193 46 T CB -0.226 68.621 68.868 -0.035 0.000 0.938 46 T HN 0.025 8.234 8.240 -0.052 0.000 0.523 47 G N 4.894 113.680 108.800 -0.023 0.000 2.325 47 G HA2 -0.001 3.952 3.960 -0.012 0.000 0.295 47 G HA3 -0.001 3.951 3.960 -0.014 0.000 0.295 47 G C -3.263 171.632 174.900 -0.009 0.000 1.274 47 G CA 0.394 45.486 45.100 -0.014 0.000 0.857 47 G HN 0.028 8.302 8.290 -0.027 0.000 0.499 48 V N -2.392 117.520 119.914 -0.003 0.000 2.769 48 V HA 0.937 5.200 4.120 0.006 -0.139 0.312 48 V C -1.194 174.903 176.094 0.005 0.000 1.061 48 V CA -2.689 59.613 62.300 0.004 0.000 0.931 48 V CB 3.521 35.350 31.823 0.010 0.000 1.010 48 V HN 0.073 8.261 8.190 -0.005 0.000 0.433 49 M N 1.633 121.240 119.600 0.012 0.000 2.598 49 M HA 0.479 4.962 4.480 0.005 0.000 0.317 49 M C -1.685 174.630 176.300 0.024 0.000 1.179 49 M CA -0.972 54.335 55.300 0.012 0.000 0.936 49 M CB 3.564 36.169 32.600 0.010 0.000 1.713 49 M HN 0.028 8.328 8.290 0.016 0.000 0.460 50 R N 0.602 121.115 120.500 0.022 0.000 2.229 50 R HA 0.265 4.641 4.340 0.061 0.000 0.332 50 R C -1.257 175.072 176.300 0.049 0.000 0.989 50 R CA -0.527 55.598 56.100 0.041 0.000 0.842 50 R CB 0.951 31.263 30.300 0.020 0.000 1.119 50 R HN -0.005 8.271 8.270 0.012 0.000 0.456 51 V N 4.525 124.481 119.914 0.070 0.000 2.439 51 V HA 0.184 4.330 4.120 0.043 0.000 0.282 51 V C -0.476 175.669 176.094 0.085 0.000 1.039 51 V CA -0.284 62.052 62.300 0.060 0.000 0.913 51 V CB 1.181 33.031 31.823 0.046 0.000 0.983 51 V HN 0.647 8.778 8.190 0.087 0.111 0.460 52 R N 6.658 127.197 120.500 0.066 0.000 2.287 52 R HA 0.457 4.868 4.340 0.117 0.000 0.316 52 R C 0.041 176.371 176.300 0.049 0.000 1.050 52 R CA -1.466 54.680 56.100 0.078 0.000 0.983 52 R CB -0.189 30.152 30.300 0.069 0.000 1.140 52 R HN 0.487 8.785 8.270 0.047 0.000 0.528 53 Q N 4.461 124.284 119.800 0.037 0.000 1.993 53 Q HA -0.299 4.045 4.340 0.007 0.000 0.202 53 Q C 0.019 176.026 176.000 0.012 0.000 0.984 53 Q CA 3.271 59.080 55.803 0.010 0.000 0.837 53 Q CB 0.554 29.281 28.738 -0.018 0.000 0.902 53 Q HN 0.252 8.551 8.270 0.047 0.000 0.423 54 D N -7.860 112.551 120.400 0.018 0.000 1.697 54 D HA -0.002 4.653 4.640 0.026 0.000 0.521 54 D C 0.544 176.862 176.300 0.030 0.000 1.190 54 D CA 0.498 54.509 54.000 0.019 0.000 1.081 54 D CB 0.099 40.901 40.800 0.003 0.000 2.624 54 D HN -0.611 7.772 8.370 0.023 0.000 0.313 55 R N 0.743 121.251 120.500 0.014 0.000 2.342 55 R HA 0.181 4.551 4.340 0.049 0.000 0.204 55 R C -0.336 175.974 176.300 0.017 0.000 0.882 55 R CA 0.820 56.932 56.100 0.021 0.000 1.041 55 R CB 1.380 31.675 30.300 -0.009 0.000 1.188 55 R HN -0.042 8.223 8.270 -0.009 0.000 0.598 56 E N -0.522 119.647 120.200 -0.051 0.000 2.249 56 E HA 0.171 4.344 4.350 -0.296 0.000 0.263 56 E C -2.171 174.408 176.600 -0.036 0.000 0.950 56 E CA -1.519 54.758 56.400 -0.206 0.000 0.827 56 E CB 2.540 32.031 29.700 -0.349 0.000 1.220 56 E HN -0.373 7.959 8.360 -0.048 0.000 0.411 57 W N -0.925 120.367 121.300 -0.014 0.000 2.639 57 W HA 0.719 5.505 4.660 -0.012 -0.134 0.347 57 W C -0.854 175.656 176.519 -0.015 0.000 1.067 57 W CA -1.985 55.352 57.345 -0.013 0.000 1.218 57 W CB 1.816 31.270 29.460 -0.010 0.000 1.393 57 W HN 0.002 7.577 8.180 -1.009 0.000 0.557 58 V N 1.242 121.273 119.914 0.194 0.000 2.559 58 V HA 0.266 4.439 4.120 0.089 0.000 0.289 58 V C -1.574 174.591 176.094 0.119 0.000 1.036 58 V CA -0.326 62.035 62.300 0.101 0.000 0.887 58 V CB 2.967 34.798 31.823 0.014 0.000 1.022 58 V HN 0.555 8.879 8.190 0.223 0.000 0.442 59 A N 7.975 130.875 122.820 0.133 0.000 2.305 59 A HA 0.908 5.469 4.320 0.078 -0.194 0.322 59 A C -1.109 176.513 177.584 0.064 0.000 1.187 59 A CA -1.557 50.536 52.037 0.093 0.000 0.825 59 A CB 1.906 20.963 19.000 0.095 0.000 1.164 59 A HN 0.289 8.537 8.150 0.163 0.000 0.498 60 I N 1.083 121.682 120.570 0.048 0.000 2.569 60 I HA 0.152 4.348 4.170 0.044 0.000 0.296 60 I C -2.331 173.804 176.117 0.030 0.000 1.028 60 I CA -1.117 60.208 61.300 0.041 0.000 1.082 60 I CB 4.033 42.059 38.000 0.043 0.000 1.264 60 I HN -0.263 7.974 8.210 0.044 0.000 0.429 61 A N 5.560 128.396 122.820 0.027 0.000 2.280 61 A HA 0.424 4.752 4.320 0.012 0.000 0.320 61 A C -1.869 175.721 177.584 0.010 0.000 1.366 61 A CA -1.398 50.649 52.037 0.016 0.000 0.938 61 A CB 0.315 19.325 19.000 0.016 0.000 1.157 61 A HN 0.221 8.390 8.150 0.033 0.000 0.536 62 L N -0.153 121.070 121.223 0.001 0.000 2.362 62 L HA 0.563 4.899 4.340 -0.006 0.000 0.271 62 L C -0.969 175.885 176.870 -0.027 0.000 1.002 62 L CA -1.331 53.503 54.840 -0.010 0.000 0.818 62 L CB 2.826 44.880 42.059 -0.009 0.000 1.298 62 L HN -0.021 8.209 8.230 -0.000 0.000 0.420 63 M N 0.908 120.486 119.600 -0.036 0.000 1.738 63 M HA 0.003 4.458 4.480 -0.042 0.000 0.184 63 M C 0.758 177.008 176.300 -0.084 0.000 1.265 63 M CA -0.448 54.822 55.300 -0.051 0.000 0.834 63 M CB 0.109 32.681 32.600 -0.048 0.000 1.163 63 M HN -0.411 7.860 8.290 -0.032 0.000 0.436 64 G N -1.767 106.972 108.800 -0.103 0.000 2.265 64 G HA2 -0.229 3.693 3.960 -0.150 0.000 0.240 64 G HA3 -0.229 3.636 3.960 -0.160 0.000 0.240 64 G C -1.347 173.394 174.900 -0.265 0.000 1.270 64 G CA 0.372 45.373 45.100 -0.164 0.000 0.901 64 G HN 0.091 8.332 8.290 -0.082 0.000 0.507 65 G N 1.821 110.395 108.800 -0.376 0.000 2.554 65 G HA2 0.648 4.190 3.960 -0.765 0.000 0.306 65 G HA3 0.648 4.429 3.960 -0.298 0.000 0.306 65 G C -3.065 171.447 174.900 -0.646 0.000 1.320 65 G CA 0.185 44.959 45.100 -0.544 0.000 0.800 65 G HN -0.376 7.728 8.290 -0.309 0.000 0.481 66 F N -1.979 117.974 119.950 0.005 0.000 2.532 66 F HA 0.314 4.844 4.527 0.004 0.000 0.321 66 F C -2.249 173.554 175.800 0.006 0.000 1.089 66 F CA -1.904 56.099 58.000 0.005 0.000 0.926 66 F CB 3.747 42.751 39.000 0.006 0.000 1.168 66 F HN -0.529 7.555 8.300 -0.170 0.113 0.459 67 A N -0.428 122.506 122.820 0.190 0.000 2.371 67 A HA 0.863 5.475 4.320 0.095 -0.235 0.311 67 A C -2.111 175.524 177.584 0.084 0.000 1.068 67 A CA -2.203 49.895 52.037 0.102 0.000 0.744 67 A CB 3.599 22.631 19.000 0.053 0.000 1.239 67 A HN 0.327 8.608 8.150 0.217 0.000 0.435 68 E N 3.077 123.315 120.200 0.064 0.000 2.287 68 E HA 0.475 4.968 4.350 0.050 -0.113 0.274 68 E C -2.448 174.179 176.600 0.046 0.000 0.896 68 E CA -0.617 55.814 56.400 0.052 0.000 0.788 68 E CB 4.664 34.394 29.700 0.050 0.000 1.244 68 E HN -0.123 8.274 8.360 0.061 0.000 0.408 69 V N 6.173 126.116 119.914 0.049 0.000 2.732 69 V HA 0.647 5.009 4.120 0.047 -0.214 0.310 69 V C -2.266 173.881 176.094 0.088 0.000 1.053 69 V CA -3.453 58.882 62.300 0.059 0.000 0.957 69 V CB 3.666 35.512 31.823 0.039 0.000 1.018 69 V HN -0.020 8.201 8.190 0.053 0.000 0.452 70 E N 4.527 124.772 120.200 0.075 0.000 2.677 70 E HA 0.090 4.487 4.350 0.079 0.000 0.330 70 E C -1.439 175.192 176.600 0.051 0.000 0.933 70 E CA -0.829 55.610 56.400 0.065 0.000 0.797 70 E CB 1.458 31.187 29.700 0.047 0.000 1.326 70 E HN 0.062 8.362 8.360 0.064 0.099 0.404 71 N N 6.090 124.819 118.700 0.048 0.000 2.705 71 N HA -0.471 4.289 4.740 0.034 0.000 0.255 71 N C -0.571 174.962 175.510 0.038 0.000 1.008 71 N CA 1.257 54.328 53.050 0.036 0.000 0.742 71 N CB -1.078 37.425 38.487 0.026 0.000 0.906 71 N HN 0.841 9.252 8.380 0.053 0.000 0.541 72 N N -9.289 109.439 118.700 0.047 0.000 2.754 72 N HA -0.472 4.296 4.740 0.046 0.000 0.248 72 N C -2.254 173.278 175.510 0.037 0.000 1.093 72 N CA 1.740 54.815 53.050 0.041 0.000 0.699 72 N CB -0.895 37.612 38.487 0.032 0.000 1.016 72 N HN -0.137 8.279 8.380 0.060 0.000 0.552 73 E N -1.676 118.548 120.200 0.041 0.000 2.325 73 E HA 0.577 5.129 4.350 0.036 -0.181 0.248 73 E C -1.253 175.371 176.600 0.040 0.000 0.912 73 E CA -1.176 55.247 56.400 0.038 0.000 0.782 73 E CB 2.295 32.017 29.700 0.035 0.000 1.264 73 E HN -0.523 7.754 8.360 0.048 0.112 0.417 74 V N 6.717 126.653 119.914 0.037 0.000 2.539 74 V HA 0.427 4.769 4.120 0.036 -0.201 0.292 74 V C -0.281 175.837 176.094 0.042 0.000 1.045 74 V CA -1.254 61.067 62.300 0.035 0.000 0.945 74 V CB 1.464 33.302 31.823 0.025 0.000 0.993 74 V HN 0.709 8.920 8.190 0.036 0.000 0.464 75 T N 3.514 118.095 114.554 0.046 0.000 2.892 75 T HA 0.466 4.971 4.350 0.051 -0.124 0.311 75 T C -0.557 174.181 174.700 0.063 0.000 1.033 75 T CA -1.417 60.714 62.100 0.053 0.000 0.991 75 T CB 1.288 70.188 68.868 0.053 0.000 0.981 75 T HN 0.686 8.844 8.240 0.045 0.109 0.457 76 I N 7.291 127.895 120.570 0.057 0.000 2.310 76 I HA 0.390 4.814 4.170 0.065 -0.215 0.287 76 I C -1.318 174.831 176.117 0.052 0.000 1.073 76 I CA -0.723 60.609 61.300 0.053 0.000 1.216 76 I CB 0.448 38.469 38.000 0.036 0.000 1.415 76 I HN 0.371 8.613 8.210 0.053 0.000 0.480 77 L N 8.925 130.198 121.223 0.083 0.000 2.422 77 L HA 0.342 4.921 4.340 0.059 -0.204 0.256 77 L C -0.184 176.691 176.870 0.007 0.000 1.202 77 L CA -0.415 54.476 54.840 0.084 0.000 1.119 77 L CB -0.919 41.248 42.059 0.181 0.000 1.383 77 L HN 0.565 8.870 8.230 0.124 0.000 0.411 78 V N -1.142 118.755 119.914 -0.028 0.000 2.617 78 V HA 0.310 4.447 4.120 -0.158 -0.112 0.298 78 V C -0.147 175.912 176.094 -0.059 0.000 1.048 78 V CA -2.061 60.190 62.300 -0.081 0.000 0.964 78 V CB 1.876 33.663 31.823 -0.062 0.000 1.004 78 V HN -0.124 8.026 8.190 -0.005 0.037 0.466 79 N N 6.303 124.954 118.700 -0.082 0.000 3.091 79 N HA 0.007 4.728 4.740 -0.032 0.000 0.301 79 N C -0.976 174.510 175.510 -0.040 0.000 1.325 79 N CA -1.128 51.892 53.050 -0.051 0.000 1.143 79 N CB -1.633 36.821 38.487 -0.056 0.000 1.450 79 N HN -0.088 8.218 8.380 -0.124 0.000 0.542 80 G N -2.431 106.349 108.800 -0.033 0.000 3.393 80 G HA2 -0.205 3.743 3.960 -0.020 0.000 0.676 80 G HA3 -0.205 3.741 3.960 -0.024 0.000 0.676 80 G C -2.686 172.201 174.900 -0.021 0.000 1.224 80 G CA -0.313 44.773 45.100 -0.024 0.000 1.109 80 G HN -0.548 7.630 8.290 -0.032 0.094 0.519 81 A N 3.573 126.387 122.820 -0.010 0.000 2.507 81 A HA 0.448 4.765 4.320 -0.006 0.000 0.284 81 A C -2.880 174.711 177.584 0.011 0.000 1.281 81 A CA -1.334 50.702 52.037 -0.001 0.000 0.744 81 A CB 3.519 22.522 19.000 0.005 0.000 1.332 81 A HN 0.087 8.231 8.150 -0.009 0.000 0.454 82 E N -2.463 117.750 120.200 0.022 0.000 2.400 82 E HA 0.153 4.527 4.350 0.040 0.000 0.285 82 E C -2.156 174.470 176.600 0.043 0.000 1.005 82 E CA -0.149 56.271 56.400 0.033 0.000 0.816 82 E CB 3.748 33.462 29.700 0.023 0.000 1.220 82 E HN 0.331 8.703 8.360 0.021 0.000 0.426 83 R N 3.949 124.483 120.500 0.058 0.000 2.404 83 R HA 0.098 4.470 4.340 0.052 0.000 0.291 83 R C 1.263 177.589 176.300 0.045 0.000 1.025 83 R CA -0.441 55.694 56.100 0.057 0.000 0.991 83 R CB 1.768 32.114 30.300 0.076 0.000 1.053 83 R HN 0.383 8.693 8.270 0.067 0.000 0.479 84 G N 4.061 112.885 108.800 0.040 0.000 2.498 84 G HA2 -0.254 3.726 3.960 0.033 0.000 0.219 84 G HA3 -0.254 3.730 3.960 0.040 0.000 0.219 84 G C 0.092 175.010 174.900 0.030 0.000 1.119 84 G CA 1.572 46.694 45.100 0.036 0.000 0.766 84 G HN 0.865 9.180 8.290 0.042 0.000 0.552 85 D N -2.924 117.492 120.400 0.027 0.000 2.249 85 D HA -0.088 4.559 4.640 0.012 0.000 0.205 85 D C 0.321 176.636 176.300 0.025 0.000 0.962 85 D CA 1.327 55.336 54.000 0.016 0.000 0.860 85 D CB -0.549 40.249 40.800 -0.003 0.000 0.955 85 D HN 0.229 8.570 8.370 0.030 0.046 0.505 86 T N 0.846 115.424 114.554 0.041 0.000 3.284 86 T HA 0.125 4.504 4.350 0.047 0.000 0.249 86 T C -1.395 173.328 174.700 0.039 0.000 0.944 86 T CA -0.637 61.494 62.100 0.051 0.000 0.919 86 T CB -0.525 68.392 68.868 0.081 0.000 1.089 86 T HN -0.406 7.719 8.240 0.045 0.142 0.576 87 I N -2.541 118.046 120.570 0.029 0.000 2.392 87 I HA 0.364 4.549 4.170 0.024 0.000 0.295 87 I C -0.991 175.138 176.117 0.020 0.000 0.985 87 I CA -0.916 60.398 61.300 0.024 0.000 1.221 87 I CB 1.641 39.655 38.000 0.022 0.000 1.366 87 I HN -0.882 7.240 8.210 0.027 0.104 0.467 88 D N 5.850 126.260 120.400 0.017 0.000 2.340 88 D HA 0.420 5.069 4.640 0.014 0.000 0.243 88 D C -0.508 175.799 176.300 0.011 0.000 0.988 88 D CA -2.089 51.919 54.000 0.014 0.000 0.959 88 D CB 2.644 43.452 40.800 0.014 0.000 1.226 88 D HN 0.067 8.447 8.370 0.017 0.000 0.509 89 P HA -0.061 4.365 4.420 0.009 0.000 0.216 89 P C 1.024 178.329 177.300 0.007 0.000 1.153 89 P CA 2.054 65.159 63.100 0.008 0.000 0.844 89 P CB 0.466 32.171 31.700 0.007 0.000 0.787 90 Q N -1.556 118.248 119.800 0.007 0.000 2.170 90 Q HA -0.333 4.010 4.340 0.005 0.000 0.203 90 Q C 2.417 178.420 176.000 0.006 0.000 0.976 90 Q CA 3.612 59.419 55.803 0.006 0.000 0.858 90 Q CB -0.712 28.029 28.738 0.006 0.000 0.907 90 Q HN 0.348 8.623 8.270 0.008 0.000 0.433 91 E N -0.572 119.632 120.200 0.007 0.000 2.031 91 E HA -0.280 4.074 4.350 0.006 0.000 0.193 91 E C 1.661 178.264 176.600 0.006 0.000 0.994 91 E CA 2.923 59.327 56.400 0.007 0.000 0.800 91 E CB -0.797 28.909 29.700 0.009 0.000 0.752 91 E HN 0.147 8.492 8.360 0.008 0.019 0.447 92 A N -1.232 121.593 122.820 0.007 0.000 1.892 92 A HA -0.356 3.968 4.320 0.006 0.000 0.218 92 A C 2.568 180.155 177.584 0.005 0.000 1.188 92 A CA 3.215 55.255 52.037 0.006 0.000 0.631 92 A CB -0.725 18.280 19.000 0.007 0.000 0.822 92 A HN -0.633 7.522 8.150 0.008 0.000 0.447 93 Q N -2.562 117.241 119.800 0.005 0.000 2.167 93 Q HA -0.333 4.009 4.340 0.003 0.000 0.202 93 Q C 2.858 178.860 176.000 0.003 0.000 0.970 93 Q CA 3.280 59.086 55.803 0.004 0.000 0.855 93 Q CB -0.099 28.641 28.738 0.004 0.000 0.911 93 Q HN -0.463 7.810 8.270 0.005 0.000 0.438 94 Q N -0.639 119.162 119.800 0.003 0.000 2.016 94 Q HA -0.233 4.108 4.340 0.002 0.000 0.200 94 Q C 2.530 178.531 176.000 0.002 0.000 0.978 94 Q CA 2.956 58.761 55.803 0.002 0.000 0.833 94 Q CB -0.283 28.456 28.738 0.002 0.000 0.895 94 Q HN -0.187 7.965 8.270 0.004 0.120 0.427 95 T N 1.494 116.049 114.554 0.002 0.000 2.833 95 T HA -0.286 4.065 4.350 0.001 0.000 0.269 95 T C 2.265 176.966 174.700 0.001 0.000 1.054 95 T CA 3.754 65.855 62.100 0.001 0.000 1.135 95 T CB -0.122 68.747 68.868 0.002 0.000 0.869 95 T HN 0.116 8.358 8.240 0.003 0.000 0.466 96 L N 0.402 121.626 121.223 0.002 0.000 2.109 96 L HA -0.194 4.147 4.340 0.001 0.000 0.207 96 L C 1.323 178.194 176.870 0.001 0.000 1.086 96 L CA 3.254 58.095 54.840 0.001 0.000 0.760 96 L CB -0.153 41.907 42.059 0.002 0.000 0.910 96 L HN -0.360 7.848 8.230 0.002 0.023 0.437 97 E N -0.136 120.065 120.200 0.001 0.000 2.028 97 E HA -0.268 4.082 4.350 0.001 0.000 0.190 97 E C 2.725 179.325 176.600 0.000 0.000 0.984 97 E CA 3.129 59.529 56.400 0.001 0.000 0.800 97 E CB 0.103 29.804 29.700 0.001 0.000 0.758 97 E HN -0.453 7.819 8.360 0.001 0.089 0.448 98 I N -3.833 116.737 120.570 0.000 0.000 2.286 98 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 98 I C 1.610 177.727 176.117 -0.001 0.000 1.115 98 I CA 3.392 64.692 61.300 -0.000 0.000 1.392 98 I CB -0.943 37.057 38.000 -0.001 0.000 1.065 98 I HN 0.011 8.222 8.210 0.000 0.000 0.418 99 A N 0.599 123.419 122.820 -0.000 0.000 1.877 99 A HA -0.452 3.868 4.320 -0.001 0.000 0.216 99 A C 1.721 179.304 177.584 -0.001 0.000 1.186 99 A CA 3.496 55.532 52.037 -0.001 0.000 0.620 99 A CB -0.944 18.056 19.000 -0.001 0.000 0.822 99 A HN -0.263 7.874 8.150 -0.000 0.013 0.443 100 E N -1.315 118.885 120.200 -0.000 0.000 2.118 100 E HA -0.366 3.984 4.350 -0.000 0.000 0.195 100 E C 2.284 178.884 176.600 -0.000 0.000 0.992 100 E CA 2.901 59.301 56.400 -0.000 0.000 0.804 100 E CB -0.092 29.608 29.700 0.000 0.000 0.741 100 E HN -0.486 7.874 8.360 -0.000 0.000 0.458 101 A N -1.633 121.187 122.820 -0.000 0.000 1.929 101 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 101 A C 2.068 179.651 177.584 -0.001 0.000 1.176 101 A CA 3.140 55.177 52.037 -0.000 0.000 0.628 101 A CB -0.678 18.322 19.000 -0.000 0.000 0.816 101 A HN -0.422 7.632 8.150 -0.000 0.096 0.444 102 N N -0.760 117.939 118.700 -0.001 0.000 2.058 102 N HA -0.264 4.476 4.740 -0.001 0.000 0.191 102 N C 2.254 177.763 175.510 -0.001 0.000 1.037 102 N CA 2.615 55.665 53.050 -0.001 0.000 0.848 102 N CB -0.163 38.323 38.487 -0.001 0.000 1.021 102 N HN -0.155 8.140 8.380 -0.001 0.084 0.422 103 L N -4.761 116.461 121.223 -0.001 0.000 2.201 103 L HA 0.020 4.516 4.340 -0.001 -0.156 0.212 103 L C 1.650 178.519 176.870 -0.001 0.000 1.105 103 L CA 1.993 56.832 54.840 -0.001 0.000 0.775 103 L CB -0.248 41.810 42.059 -0.001 0.000 0.913 103 L HN -0.234 7.996 8.230 -0.001 0.000 0.440 104 R N -1.281 119.219 120.500 -0.001 0.000 2.113 104 R HA -0.283 4.057 4.340 -0.000 0.000 0.231 104 R C 1.481 177.781 176.300 -0.000 0.000 1.129 104 R CA 2.602 58.702 56.100 -0.000 0.000 0.915 104 R CB -0.028 30.271 30.300 -0.000 0.000 0.837 104 R HN -0.462 7.679 8.270 -0.001 0.129 0.430 105 K N -4.241 116.158 120.400 -0.000 0.000 2.403 105 K HA 0.028 4.348 4.320 -0.000 0.000 0.199 105 K C -0.081 176.519 176.600 -0.001 0.000 1.199 105 K CA 0.257 56.543 56.287 -0.000 0.000 0.924 105 K CB 1.664 34.164 32.500 -0.000 0.000 1.137 105 K HN -0.620 7.630 8.250 -0.001 0.000 0.510 106 A N -0.069 122.751 122.820 -0.001 0.000 2.275 106 A HA -0.064 4.255 4.320 -0.001 0.000 0.276 106 A C 0.082 177.666 177.584 -0.001 0.000 1.232 106 A CA -0.122 51.914 52.037 -0.001 0.000 0.814 106 A CB 0.377 19.376 19.000 -0.001 0.000 1.145 106 A HN -0.718 7.431 8.150 -0.001 0.000 0.508 107 E N -0.888 119.311 120.200 -0.001 0.000 2.468 107 E HA -0.246 4.103 4.350 -0.001 0.000 0.263 107 E C 0.808 177.408 176.600 -0.001 0.000 1.192 107 E CA 0.406 56.805 56.400 -0.001 0.000 1.016 107 E CB 0.977 30.676 29.700 -0.001 0.000 0.980 107 E HN 0.274 8.633 8.360 -0.001 0.000 0.467 108 G N -1.218 107.581 108.800 -0.001 0.000 2.514 108 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.245 108 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.245 108 G C 0.601 175.500 174.900 -0.002 0.000 1.488 108 G CA 0.062 45.161 45.100 -0.001 0.000 1.063 108 G HN -0.079 8.211 8.290 -0.001 0.000 0.557 109 A N 0.202 123.020 122.820 -0.002 0.000 2.024 109 A HA -0.286 4.032 4.320 -0.002 0.000 0.220 109 A C 2.278 179.860 177.584 -0.003 0.000 1.164 109 A CA 2.691 54.727 52.037 -0.003 0.000 0.643 109 A CB -0.535 18.463 19.000 -0.003 0.000 0.806 109 A HN 0.270 8.419 8.150 -0.002 0.000 0.451 110 R N -2.114 118.384 120.500 -0.003 0.000 2.127 110 R HA -0.322 4.016 4.340 -0.004 0.000 0.238 110 R C 2.129 178.427 176.300 -0.004 0.000 1.134 110 R CA 3.212 59.310 56.100 -0.003 0.000 0.975 110 R CB -0.369 29.930 30.300 -0.003 0.000 0.865 110 R HN 0.187 8.417 8.270 -0.002 0.038 0.447 111 Q N -1.150 118.649 119.800 -0.003 0.000 2.079 111 Q HA -0.262 4.076 4.340 -0.003 0.000 0.200 111 Q C 2.027 178.025 176.000 -0.004 0.000 0.974 111 Q CA 2.981 58.782 55.803 -0.003 0.000 0.840 111 Q CB -0.734 28.003 28.738 -0.002 0.000 0.898 111 Q HN -0.102 8.034 8.270 -0.003 0.133 0.430 112 K N -0.968 119.430 120.400 -0.003 0.000 2.097 112 K HA -0.325 3.993 4.320 -0.003 0.000 0.206 112 K C 2.567 179.164 176.600 -0.005 0.000 1.049 112 K CA 3.241 59.526 56.287 -0.004 0.000 0.933 112 K CB -0.482 32.016 32.500 -0.003 0.000 0.717 112 K HN -0.734 7.434 8.250 -0.003 0.080 0.442 113 I N -0.082 120.484 120.570 -0.006 0.000 2.163 113 I HA -0.588 3.577 4.170 -0.009 0.000 0.240 113 I C 1.496 177.607 176.117 -0.009 0.000 1.081 113 I CA 4.548 65.843 61.300 -0.008 0.000 1.353 113 I CB -0.187 37.808 38.000 -0.009 0.000 1.054 113 I HN -0.422 7.771 8.210 -0.005 0.014 0.407 114 E N -0.866 119.329 120.200 -0.008 0.000 2.085 114 E HA -0.433 3.911 4.350 -0.010 0.000 0.194 114 E C 2.570 179.166 176.600 -0.008 0.000 0.994 114 E CA 3.418 59.813 56.400 -0.008 0.000 0.801 114 E CB -0.131 29.565 29.700 -0.006 0.000 0.743 114 E HN -0.524 7.832 8.360 -0.007 0.000 0.453 115 A N -2.057 120.759 122.820 -0.006 0.000 2.014 115 A HA -0.217 4.099 4.320 -0.006 0.000 0.218 115 A C 1.850 179.431 177.584 -0.006 0.000 1.163 115 A CA 2.862 54.896 52.037 -0.005 0.000 0.652 115 A CB -0.711 18.287 19.000 -0.004 0.000 0.808 115 A HN 0.033 8.180 8.150 -0.006 0.000 0.449 116 N N 0.291 118.987 118.700 -0.007 0.000 2.039 116 N HA -0.231 4.506 4.740 -0.005 0.000 0.193 116 N C 2.160 177.664 175.510 -0.009 0.000 1.044 116 N CA 3.234 56.280 53.050 -0.007 0.000 0.847 116 N CB -0.138 38.344 38.487 -0.008 0.000 1.030 116 N HN -0.367 7.872 8.380 -0.007 0.137 0.422 117 L N -3.453 117.762 121.223 -0.012 0.000 2.131 117 L HA -0.088 4.243 4.340 -0.016 0.000 0.210 117 L C 1.642 178.504 176.870 -0.013 0.000 1.092 117 L CA 3.401 58.231 54.840 -0.015 0.000 0.759 117 L CB -1.221 40.825 42.059 -0.021 0.000 0.903 117 L HN -0.516 7.707 8.230 -0.013 0.000 0.435 118 A N -0.099 122.715 122.820 -0.011 0.000 1.865 118 A HA -0.374 3.940 4.320 -0.011 0.000 0.217 118 A C 2.101 179.679 177.584 -0.009 0.000 1.191 118 A CA 3.025 55.056 52.037 -0.010 0.000 0.623 118 A CB -0.898 18.097 19.000 -0.008 0.000 0.826 118 A HN -0.403 7.725 8.150 -0.010 0.016 0.444 119 L N -2.464 118.755 121.223 -0.007 0.000 2.093 119 L HA -0.346 3.990 4.340 -0.006 0.000 0.208 119 L C 2.069 178.936 176.870 -0.006 0.000 1.085 119 L CA 2.891 57.728 54.840 -0.006 0.000 0.755 119 L CB -0.043 42.014 42.059 -0.003 0.000 0.904 119 L HN -0.383 7.843 8.230 -0.007 0.000 0.435 120 R N -1.243 119.253 120.500 -0.007 0.000 2.083 120 R HA -0.349 3.990 4.340 -0.001 0.000 0.237 120 R C 2.805 179.098 176.300 -0.010 0.000 1.137 120 R CA 3.202 59.298 56.100 -0.006 0.000 0.951 120 R CB -0.722 29.574 30.300 -0.007 0.000 0.851 120 R HN -0.412 7.760 8.270 -0.007 0.093 0.434 121 R N -1.670 118.821 120.500 -0.014 0.000 2.148 121 R HA -0.284 4.044 4.340 -0.021 0.000 0.227 121 R C 2.250 178.537 176.300 -0.021 0.000 1.103 121 R CA 3.139 59.227 56.100 -0.019 0.000 0.983 121 R CB -0.173 30.116 30.300 -0.018 0.000 0.874 121 R HN 0.083 8.345 8.270 -0.014 0.000 0.451 122 A N -0.145 122.665 122.820 -0.017 0.000 1.872 122 A HA -0.194 4.114 4.320 -0.020 0.000 0.214 122 A C 2.095 179.667 177.584 -0.020 0.000 1.187 122 A CA 2.926 54.952 52.037 -0.017 0.000 0.614 122 A CB -0.814 18.178 19.000 -0.012 0.000 0.826 122 A HN -0.323 7.697 8.150 -0.014 0.121 0.442 123 R N -1.806 118.685 120.500 -0.015 0.000 2.070 123 R HA -0.276 4.058 4.340 -0.011 0.000 0.233 123 R C 2.304 178.589 176.300 -0.026 0.000 1.137 123 R CA 2.973 59.066 56.100 -0.013 0.000 0.945 123 R CB -0.451 29.849 30.300 -0.000 0.000 0.845 123 R HN 0.166 8.430 8.270 -0.011 0.000 0.430 124 T N -1.168 113.368 114.554 -0.031 0.000 2.833 124 T HA -0.251 4.058 4.350 -0.068 0.000 0.269 124 T C 1.774 176.423 174.700 -0.086 0.000 1.054 124 T CA 3.724 65.789 62.100 -0.060 0.000 1.135 124 T CB -0.326 68.513 68.868 -0.049 0.000 0.869 124 T HN -0.554 7.673 8.240 -0.022 0.000 0.466 125 R N 1.093 121.556 120.500 -0.062 0.000 2.092 125 R HA -0.270 4.026 4.340 -0.074 0.000 0.231 125 R C 2.419 178.679 176.300 -0.066 0.000 1.119 125 R CA 3.434 59.496 56.100 -0.063 0.000 0.970 125 R CB -0.282 29.992 30.300 -0.042 0.000 0.864 125 R HN -0.527 7.604 8.270 -0.045 0.112 0.440 126 V N 0.084 119.966 119.914 -0.054 0.000 2.323 126 V HA -0.545 3.550 4.120 -0.043 0.000 0.244 126 V C 1.392 177.448 176.094 -0.064 0.000 1.041 126 V CA 4.357 66.628 62.300 -0.047 0.000 1.025 126 V CB -0.116 31.690 31.823 -0.029 0.000 0.656 126 V HN -0.232 7.841 8.190 -0.046 0.090 0.451 127 E N -1.172 118.981 120.200 -0.079 0.000 2.204 127 E HA -0.387 3.923 4.350 -0.068 0.000 0.194 127 E C 1.539 178.017 176.600 -0.204 0.000 0.989 127 E CA 2.794 59.127 56.400 -0.111 0.000 0.824 127 E CB 0.007 29.645 29.700 -0.104 0.000 0.756 127 E HN -0.310 8.008 8.360 -0.069 0.000 0.477 128 A N -2.527 120.166 122.820 -0.212 0.000 1.975 128 A HA -0.078 4.025 4.320 -0.363 0.000 0.215 128 A C 1.625 179.115 177.584 -0.157 0.000 1.170 128 A CA 2.247 54.135 52.037 -0.248 0.000 0.656 128 A CB -0.189 18.677 19.000 -0.222 0.000 0.821 128 A HN -0.180 7.754 8.150 -0.166 0.116 0.449 129 S N -0.527 115.108 115.700 -0.107 0.000 2.325 129 S HA -0.197 4.230 4.470 -0.071 0.000 0.214 129 S C 1.491 176.056 174.600 -0.060 0.000 1.031 129 S CA 2.756 60.912 58.200 -0.072 0.000 0.972 129 S CB 0.325 63.493 63.200 -0.053 0.000 0.908 129 S HN -0.169 7.891 8.310 -0.103 0.188 0.453 130 N N -0.436 118.233 118.700 -0.051 0.000 2.758 130 N HA 0.181 4.904 4.740 -0.028 0.000 0.293 130 N C -0.202 175.289 175.510 -0.032 0.000 1.273 130 N CA -0.365 52.665 53.050 -0.033 0.000 1.022 130 N CB -0.872 37.602 38.487 -0.022 0.000 1.334 130 N HN -0.312 8.036 8.380 -0.054 0.000 0.519 131 T N -0.467 114.056 114.554 -0.052 0.000 2.652 131 T HA -0.283 4.122 4.350 -0.043 -0.081 0.267 131 T C 0.361 175.068 174.700 0.012 0.000 1.039 131 T CA 2.561 64.637 62.100 -0.041 0.000 1.153 131 T CB 0.538 69.354 68.868 -0.086 0.000 0.863 131 T HN -0.704 7.403 8.240 -0.070 0.092 0.428 132 I N -4.072 116.503 120.570 0.009 0.000 2.590 132 I HA 0.183 4.368 4.170 0.025 0.000 0.283 132 I C -1.675 174.448 176.117 0.011 0.000 1.154 132 I CA -0.303 61.010 61.300 0.022 0.000 1.067 132 I CB 1.264 39.288 38.000 0.040 0.000 1.243 132 I HN -0.477 7.729 8.210 -0.007 0.000 0.451 133 S N 6.555 122.259 115.700 0.008 0.000 2.530 133 S HA 0.309 4.781 4.470 0.003 0.000 0.322 133 S C -0.032 174.572 174.600 0.007 0.000 1.085 133 S CA 0.208 58.411 58.200 0.004 0.000 1.096 133 S CB 0.613 63.813 63.200 -0.000 0.000 0.988 133 S HN 0.268 8.584 8.310 0.010 0.000 0.466 134 S N 0.000 115.704 115.700 0.007 0.000 2.498 134 S HA 0.000 4.475 4.470 0.008 0.000 0.327 134 S CA 0.000 58.204 58.200 0.007 0.000 1.107 134 S CB 0.000 63.205 63.200 0.008 0.000 0.593 134 S HN 0.000 8.314 8.310 0.006 0.000 0.517