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 2d3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMLDQQEE SLYLWIDAHQ ARVLIGFEED ILIVSEGKMA PFTHDFRKAQ DATA SEQUENCE QRMPAIPVNI HSMNFTWQAA GQAEYFYEFL SLRSLDKGIM ADPTVNVPLL DATA SEQUENCE GTVPHKASVV QVGFPcLGKQ DGVAAFEVDV IVMNSEGNTI LQTPQNAIFF DATA SEQUENCE KTcLQAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.918 3.960 -0.070 0.000 0.244 1 G C 0.000 174.803 174.900 -0.161 0.000 0.946 1 G CA 0.000 45.047 45.100 -0.088 0.000 0.502 2 S N 1.494 117.071 115.700 -0.204 0.000 2.661 2 S HA 0.035 4.089 4.470 -0.693 0.000 0.268 2 S C -0.809 173.589 174.600 -0.336 0.000 1.162 2 S CA -0.460 57.488 58.200 -0.419 0.000 0.817 2 S CB 1.518 64.569 63.200 -0.249 0.000 1.141 2 S HN -0.164 8.063 8.310 -0.139 0.000 0.477 3 H N 0.092 119.163 119.070 0.001 0.000 2.654 3 H HA 0.046 4.603 4.556 0.002 0.000 0.376 3 H C 0.354 175.683 175.328 0.003 0.000 1.503 3 H CA -0.137 55.912 56.048 0.002 0.000 1.464 3 H CB 0.113 29.876 29.762 0.002 0.000 1.565 3 H HN 0.163 7.630 8.280 -1.355 0.000 0.614 4 M N -1.029 118.654 119.600 0.139 0.000 2.207 4 M HA -0.341 4.171 4.480 0.053 0.000 0.296 4 M C -0.361 175.992 176.300 0.089 0.000 1.012 4 M CA 0.084 55.432 55.300 0.080 0.000 1.088 4 M CB 0.184 32.819 32.600 0.058 0.000 1.407 4 M HN -0.157 8.231 8.290 0.163 0.000 0.425 5 L N 1.090 122.347 121.223 0.057 0.000 2.771 5 L HA -0.268 4.102 4.340 0.050 0.000 0.278 5 L C -0.123 176.786 176.870 0.065 0.000 1.175 5 L CA 1.014 55.885 54.840 0.052 0.000 0.973 5 L CB -1.139 40.941 42.059 0.036 0.000 1.286 5 L HN 0.039 8.294 8.230 0.043 0.000 0.481 6 D N 4.740 125.190 120.400 0.083 0.000 2.372 6 D HA -0.090 4.612 4.640 0.104 0.000 0.243 6 D C 0.108 176.440 176.300 0.054 0.000 1.297 6 D CA 0.268 54.322 54.000 0.091 0.000 0.958 6 D CB 0.907 41.772 40.800 0.108 0.000 1.114 6 D HN 0.097 8.514 8.370 0.077 0.000 0.496 7 Q N -0.070 119.758 119.800 0.045 0.000 2.320 7 Q HA 0.305 4.667 4.340 0.037 0.000 0.268 7 Q C -1.168 174.854 176.000 0.036 0.000 1.023 7 Q CA -0.379 55.445 55.803 0.036 0.000 0.744 7 Q CB 1.477 30.230 28.738 0.025 0.000 1.246 7 Q HN 0.274 8.574 8.270 0.051 0.000 0.462 8 Q N 2.029 121.852 119.800 0.039 0.000 2.668 8 Q HA 0.205 4.565 4.340 0.033 0.000 0.298 8 Q C -0.996 175.033 176.000 0.048 0.000 1.071 8 Q CA -1.072 54.753 55.803 0.037 0.000 0.789 8 Q CB 2.253 31.010 28.738 0.032 0.000 1.497 8 Q HN 0.080 8.375 8.270 0.041 0.000 0.460 9 E N 0.431 120.663 120.200 0.053 0.000 2.461 9 E HA -0.166 4.235 4.350 0.084 0.000 0.263 9 E C -0.079 176.582 176.600 0.101 0.000 1.143 9 E CA 0.342 56.791 56.400 0.081 0.000 0.994 9 E CB 0.107 29.857 29.700 0.083 0.000 0.973 9 E HN 0.259 8.643 8.360 0.039 0.000 0.457 10 E N 1.132 121.413 120.200 0.136 0.000 2.421 10 E HA -0.016 4.375 4.350 0.067 0.000 0.253 10 E C -0.381 176.268 176.600 0.081 0.000 1.277 10 E CA 0.392 56.851 56.400 0.099 0.000 0.968 10 E CB 0.898 30.684 29.700 0.143 0.000 1.040 10 E HN 0.299 8.760 8.360 0.168 0.000 0.512 11 S N -2.110 113.556 115.700 -0.057 0.000 2.713 11 S HA 0.037 4.685 4.470 0.296 0.000 0.277 11 S C 0.521 174.898 174.600 -0.371 0.000 1.168 11 S CA -0.415 57.765 58.200 -0.033 0.000 0.994 11 S CB 0.994 64.171 63.200 -0.039 0.000 1.054 11 S HN 0.018 8.236 8.310 -0.153 0.000 0.555 12 L N 2.917 123.819 121.223 -0.535 0.000 2.615 12 L HA -0.234 4.080 4.340 -0.254 -0.126 0.284 12 L C -1.355 175.302 176.870 -0.355 0.000 1.237 12 L CA 1.415 55.934 54.840 -0.535 0.000 0.905 12 L CB 0.404 41.865 42.059 -0.998 0.000 1.149 12 L HN 0.306 8.032 8.230 -0.840 0.000 0.499 13 Y N 3.877 124.231 120.300 0.090 0.000 2.393 13 Y HA 0.662 5.514 4.550 0.168 -0.202 0.341 13 Y C -1.278 174.860 175.900 0.395 0.000 0.988 13 Y CA -1.738 56.511 58.100 0.250 0.000 1.078 13 Y CB 2.959 41.623 38.460 0.339 0.000 1.203 13 Y HN 0.837 9.292 8.280 0.291 0.000 0.453 14 L N 2.346 123.919 121.223 0.582 0.000 2.580 14 L HA 0.698 5.425 4.340 0.379 -0.160 0.266 14 L C -2.647 174.489 176.870 0.444 0.000 0.955 14 L CA -0.502 54.597 54.840 0.432 0.000 0.886 14 L CB 3.155 45.387 42.059 0.289 0.000 1.263 14 L HN 0.950 9.395 8.230 0.520 0.097 0.406 15 W N 3.268 124.592 121.300 0.041 0.000 3.031 15 W HA 0.745 5.441 4.660 -0.098 -0.095 0.337 15 W C -2.906 173.504 176.519 -0.181 0.000 1.187 15 W CA -2.832 54.473 57.345 -0.066 0.000 1.166 15 W CB 2.867 32.300 29.460 -0.045 0.000 1.437 15 W HN 1.218 9.219 8.180 -0.123 0.105 0.551 16 I N 1.798 122.248 120.570 -0.200 0.000 2.312 16 I HA 0.195 3.910 4.170 -0.759 0.000 0.291 16 I C -0.870 175.126 176.117 -0.201 0.000 1.031 16 I CA -0.798 60.187 61.300 -0.526 0.000 1.293 16 I CB 0.398 37.942 38.000 -0.760 0.000 1.403 16 I HN 0.715 8.794 8.210 -0.029 0.113 0.484 17 D N 6.685 126.957 120.400 -0.213 0.000 2.345 17 D HA -0.017 4.678 4.640 0.091 0.000 0.247 17 D C 0.327 176.532 176.300 -0.159 0.000 1.108 17 D CA -0.117 53.830 54.000 -0.089 0.000 0.894 17 D CB 1.482 42.258 40.800 -0.039 0.000 1.203 17 D HN 0.211 8.399 8.370 -0.304 0.000 0.430 18 A N 2.203 124.868 122.820 -0.258 0.000 2.070 18 A HA -0.288 4.106 4.320 -0.140 -0.158 0.220 18 A C 1.251 178.714 177.584 -0.201 0.000 1.159 18 A CA 2.542 54.436 52.037 -0.238 0.000 0.656 18 A CB -0.311 18.535 19.000 -0.257 0.000 0.800 18 A HN 0.606 8.623 8.150 -0.222 0.000 0.453 19 H N -1.601 117.473 119.070 0.006 0.000 2.387 19 H HA -0.261 4.299 4.556 0.006 0.000 0.299 19 H C 2.503 177.837 175.328 0.009 0.000 1.099 19 H CA 3.285 59.337 56.048 0.006 0.000 1.315 19 H CB -0.523 29.242 29.762 0.005 0.000 1.380 19 H HN -0.009 7.721 8.280 -0.849 0.040 0.513 20 Q N -0.604 119.258 119.800 0.104 0.000 2.079 20 Q HA -0.320 4.071 4.340 0.085 0.000 0.200 20 Q C 1.530 177.569 176.000 0.065 0.000 0.974 20 Q CA 2.485 58.333 55.803 0.075 0.000 0.840 20 Q CB -0.549 28.220 28.738 0.052 0.000 0.898 20 Q HN -0.533 7.769 8.270 0.074 0.012 0.430 21 A N -0.530 122.313 122.820 0.039 0.000 1.940 21 A HA -0.406 3.958 4.320 0.074 0.000 0.219 21 A C 1.575 179.209 177.584 0.084 0.000 1.176 21 A CA 2.964 55.036 52.037 0.058 0.000 0.631 21 A CB -0.648 18.372 19.000 0.033 0.000 0.814 21 A HN -0.408 7.666 8.150 0.004 0.079 0.446 22 R N -1.074 119.468 120.500 0.069 0.000 2.094 22 R HA -0.334 4.265 4.340 0.107 -0.195 0.239 22 R C 2.396 178.747 176.300 0.086 0.000 1.137 22 R CA 3.297 59.447 56.100 0.084 0.000 0.943 22 R CB -0.005 30.338 30.300 0.072 0.000 0.850 22 R HN -0.272 8.024 8.270 0.043 0.000 0.433 23 V N -2.841 117.120 119.914 0.078 0.000 2.546 23 V HA -0.384 3.775 4.120 0.064 0.000 0.254 23 V C 1.576 177.716 176.094 0.076 0.000 1.076 23 V CA 3.454 65.797 62.300 0.072 0.000 1.087 23 V CB -0.313 31.550 31.823 0.067 0.000 0.674 23 V HN -0.582 7.656 8.190 0.080 0.000 0.470 24 L N -2.595 118.679 121.223 0.085 0.000 2.072 24 L HA -0.237 4.153 4.340 0.083 0.000 0.205 24 L C 0.956 177.871 176.870 0.076 0.000 1.079 24 L CA 2.631 57.522 54.840 0.085 0.000 0.752 24 L CB 0.996 43.110 42.059 0.092 0.000 0.906 24 L HN -0.499 7.604 8.230 0.088 0.179 0.436 25 I N -9.335 111.289 120.570 0.090 0.000 4.014 25 I HA 0.310 4.509 4.170 0.050 0.000 0.339 25 I C 0.579 176.755 176.117 0.098 0.000 1.357 25 I CA -0.611 60.734 61.300 0.074 0.000 1.070 25 I CB 1.428 39.454 38.000 0.043 0.000 1.809 25 I HN -0.475 7.696 8.210 0.106 0.103 0.664 26 G N 0.379 109.246 108.800 0.112 0.000 2.196 26 G HA2 -0.454 3.608 3.960 0.096 0.000 0.268 26 G HA3 -0.454 3.564 3.960 0.097 0.000 0.268 26 G C -1.573 173.439 174.900 0.187 0.000 0.975 26 G CA 1.149 46.320 45.100 0.118 0.000 0.648 26 G HN 0.617 8.888 8.290 0.099 0.079 0.538 27 F N -0.188 119.768 119.950 0.011 0.000 2.425 27 F HA 0.229 4.760 4.527 0.005 0.000 0.331 27 F C -2.066 173.735 175.800 0.001 0.000 1.085 27 F CA -2.344 55.659 58.000 0.005 0.000 1.028 27 F CB 2.827 41.828 39.000 0.003 0.000 1.177 27 F HN -0.738 7.663 8.300 0.280 0.067 0.487 28 E N 5.401 125.425 120.200 -0.294 0.000 2.145 28 E HA 0.209 4.495 4.350 -0.105 0.000 0.270 28 E C -1.604 174.777 176.600 -0.364 0.000 0.906 28 E CA -1.102 55.153 56.400 -0.243 0.000 0.761 28 E CB 1.343 30.927 29.700 -0.193 0.000 1.116 28 E HN 0.338 8.293 8.360 -0.674 0.000 0.408 29 E N 5.721 125.811 120.200 -0.185 0.000 2.302 29 E HA 0.199 4.436 4.350 -0.188 0.000 0.263 29 E C -1.707 174.837 176.600 -0.093 0.000 0.897 29 E CA -1.135 55.185 56.400 -0.133 0.000 0.809 29 E CB 3.072 32.768 29.700 -0.006 0.000 1.270 29 E HN 0.183 8.475 8.360 -0.112 0.000 0.410 30 D N 2.601 122.946 120.400 -0.091 0.000 2.340 30 D HA 0.522 5.291 4.640 -0.039 -0.152 0.251 30 D C -0.597 175.691 176.300 -0.020 0.000 1.080 30 D CA -1.040 52.936 54.000 -0.041 0.000 0.971 30 D CB 1.744 42.535 40.800 -0.014 0.000 1.137 30 D HN 0.086 8.394 8.370 -0.104 0.000 0.475 31 I N -0.813 119.763 120.570 0.010 0.000 2.529 31 I HA 0.093 4.278 4.170 0.025 0.000 0.284 31 I C -1.460 174.701 176.117 0.072 0.000 1.088 31 I CA -0.353 60.959 61.300 0.020 0.000 1.062 31 I CB 3.362 41.351 38.000 -0.017 0.000 1.218 31 I HN 0.424 8.663 8.210 0.047 0.000 0.442 32 L N 8.319 129.586 121.223 0.074 0.000 2.369 32 L HA 0.088 4.551 4.340 0.205 0.000 0.279 32 L C -1.264 175.647 176.870 0.068 0.000 1.108 32 L CA 0.191 55.092 54.840 0.101 0.000 0.852 32 L CB -0.622 41.456 42.059 0.031 0.000 1.169 32 L HN 0.325 8.582 8.230 0.046 0.000 0.452 33 I N 6.308 126.876 120.570 -0.002 0.000 2.594 33 I HA 0.019 3.897 4.170 -0.486 0.000 0.237 33 I C -0.423 175.621 176.117 -0.122 0.000 1.071 33 I CA 2.525 63.631 61.300 -0.324 0.000 1.427 33 I CB 1.144 38.816 38.000 -0.546 0.000 1.218 33 I HN 0.638 8.915 8.210 0.112 0.000 0.444 34 V N -0.268 119.648 119.914 0.003 0.000 2.409 34 V HA 0.200 4.346 4.120 0.044 0.000 0.291 34 V C -1.956 174.212 176.094 0.122 0.000 1.020 34 V CA -1.165 61.165 62.300 0.049 0.000 0.848 34 V CB 1.364 33.203 31.823 0.027 0.000 0.990 34 V HN 0.085 8.319 8.190 0.073 0.000 0.430 35 S N 6.634 122.381 115.700 0.077 0.000 2.552 35 S HA 0.338 4.985 4.470 0.296 0.000 0.314 35 S C 0.072 174.594 174.600 -0.129 0.000 1.099 35 S CA -1.540 56.721 58.200 0.101 0.000 1.070 35 S CB 1.039 64.325 63.200 0.143 0.000 0.998 35 S HN 0.473 8.813 8.310 0.050 0.000 0.474 36 E N 3.269 123.151 120.200 -0.529 0.000 2.403 36 E HA -0.522 3.521 4.350 -0.729 -0.130 0.241 36 E C 0.275 176.726 176.600 -0.249 0.000 1.201 36 E CA 0.851 56.961 56.400 -0.484 0.000 0.721 36 E CB -2.826 26.703 29.700 -0.285 0.000 1.245 36 E HN 1.028 8.713 8.360 -1.125 0.000 0.392 37 G N -3.631 105.023 108.800 -0.243 0.000 2.270 37 G HA2 -0.431 3.426 3.960 -0.171 0.000 0.268 37 G HA3 -0.431 3.438 3.960 -0.151 0.000 0.268 37 G C 0.638 175.506 174.900 -0.053 0.000 0.982 37 G CA 0.670 45.678 45.100 -0.154 0.000 0.628 37 G HN 0.512 8.607 8.290 -0.302 0.014 0.544 38 K N 2.570 122.947 120.400 -0.038 0.000 2.968 38 K HA -0.030 4.298 4.320 0.013 0.000 0.249 38 K C -0.566 176.061 176.600 0.045 0.000 1.062 38 K CA -1.950 54.340 56.287 0.005 0.000 1.215 38 K CB -1.061 31.439 32.500 -0.001 0.000 1.097 38 K HN -0.193 7.771 8.250 -0.077 0.239 0.462 39 M N 0.178 119.819 119.600 0.068 0.000 2.256 39 M HA -0.446 4.264 4.480 0.131 -0.151 0.392 39 M C 0.838 177.244 176.300 0.176 0.000 1.406 39 M CA 1.579 56.965 55.300 0.145 0.000 0.861 39 M CB -0.396 32.332 32.600 0.213 0.000 1.977 39 M HN -0.656 7.555 8.290 0.045 0.106 0.492 40 A N 5.139 128.091 122.820 0.219 0.000 2.366 40 A HA 0.140 4.538 4.320 0.129 0.000 0.250 40 A C -0.324 177.397 177.584 0.228 0.000 1.099 40 A CA -1.101 51.057 52.037 0.202 0.000 0.794 40 A CB -0.510 18.615 19.000 0.208 0.000 1.056 40 A HN -0.096 8.192 8.150 0.229 0.000 0.499 41 P HA 0.059 4.448 4.420 -0.051 0.000 0.271 41 P C -0.743 176.536 177.300 -0.035 0.000 1.535 41 P CA -0.269 62.835 63.100 0.006 0.000 0.820 41 P CB -2.282 29.415 31.700 -0.005 0.000 1.606 42 F N -1.304 118.699 119.950 0.088 0.000 2.236 42 F HA -0.339 4.264 4.527 0.126 0.000 0.302 42 F C 0.454 176.345 175.800 0.151 0.000 1.073 42 F CA 3.141 61.216 58.000 0.125 0.000 1.336 42 F CB -1.296 37.787 39.000 0.138 0.000 1.040 42 F HN -0.057 8.318 8.300 0.355 0.138 0.507 43 T N 2.230 116.028 114.554 -1.260 0.000 2.867 43 T HA -0.413 3.333 4.350 -1.007 0.000 0.268 43 T C 1.328 175.855 174.700 -0.290 0.000 1.057 43 T CA 3.963 65.470 62.100 -0.988 0.000 1.136 43 T CB -0.619 67.640 68.868 -1.014 0.000 0.874 43 T HN -0.012 7.215 8.240 -1.632 0.034 0.466 44 H N 2.657 121.591 119.070 -0.227 0.000 2.253 44 H HA -0.384 4.118 4.556 -0.090 0.000 0.296 44 H C 1.602 176.921 175.328 -0.015 0.000 1.074 44 H CA 4.602 60.594 56.048 -0.094 0.000 1.263 44 H CB 0.218 29.937 29.762 -0.071 0.000 1.363 44 H HN -0.463 7.728 8.280 -0.099 0.029 0.489 45 D N -1.632 118.828 120.400 0.099 0.000 2.123 45 D HA -0.295 4.367 4.640 0.037 0.000 0.196 45 D C 1.276 177.630 176.300 0.090 0.000 0.992 45 D CA 3.014 57.069 54.000 0.091 0.000 0.833 45 D CB -0.329 40.562 40.800 0.152 0.000 0.954 45 D HN -0.293 8.194 8.370 0.194 0.000 0.455 46 F N -0.697 119.237 119.950 -0.027 0.000 2.069 46 F HA -0.307 4.219 4.527 -0.001 0.000 0.298 46 F C 0.699 176.451 175.800 -0.082 0.000 1.113 46 F CA 2.914 60.899 58.000 -0.026 0.000 1.214 46 F CB 0.296 39.325 39.000 0.048 0.000 0.978 46 F HN -0.125 8.231 8.300 0.273 0.107 0.474 47 R N -3.475 117.143 120.500 0.196 0.000 2.210 47 R HA -0.053 4.445 4.340 0.263 0.000 0.203 47 R C 0.580 176.872 176.300 -0.014 0.000 1.010 47 R CA 0.393 56.567 56.100 0.124 0.000 1.008 47 R CB 0.874 31.201 30.300 0.044 0.000 0.923 47 R HN -0.507 7.823 8.270 0.099 0.000 0.469 48 K N -0.131 120.188 120.400 -0.137 0.000 2.230 48 K HA -0.103 4.099 4.320 -0.197 0.000 0.253 48 K C -0.817 175.715 176.600 -0.113 0.000 1.008 48 K CA 0.146 56.320 56.287 -0.189 0.000 0.910 48 K CB 1.592 33.915 32.500 -0.295 0.000 0.994 48 K HN -0.347 7.728 8.250 -0.144 0.088 0.495 49 A N 1.150 123.899 122.820 -0.119 0.000 2.438 49 A HA -0.100 4.152 4.320 -0.114 0.000 0.280 49 A C -0.744 176.804 177.584 -0.059 0.000 1.160 49 A CA 0.634 52.609 52.037 -0.102 0.000 0.821 49 A CB -0.398 18.537 19.000 -0.109 0.000 1.101 49 A HN 0.250 8.327 8.150 -0.121 0.000 0.515 50 Q N 3.509 123.281 119.800 -0.047 0.000 2.180 50 Q HA 0.130 4.464 4.340 -0.009 0.000 0.241 50 Q C 0.733 176.722 176.000 -0.018 0.000 0.970 50 Q CA -0.518 55.272 55.803 -0.023 0.000 0.919 50 Q CB 2.151 30.873 28.738 -0.027 0.000 1.222 50 Q HN -0.013 8.224 8.270 -0.055 0.000 0.482 51 Q N 3.110 122.911 119.800 0.002 0.000 2.226 51 Q HA -0.230 4.106 4.340 -0.007 0.000 0.204 51 Q C 0.693 176.703 176.000 0.017 0.000 0.975 51 Q CA 2.608 58.417 55.803 0.010 0.000 0.866 51 Q CB 0.075 28.836 28.738 0.038 0.000 0.915 51 Q HN 0.489 8.767 8.270 0.013 0.000 0.440 52 R N -6.133 114.373 120.500 0.010 0.000 2.612 52 R HA 0.022 4.380 4.340 0.031 0.000 0.260 52 R C -0.564 175.723 176.300 -0.022 0.000 0.943 52 R CA 0.700 56.809 56.100 0.015 0.000 1.036 52 R CB -0.153 30.171 30.300 0.040 0.000 1.520 52 R HN 0.030 8.288 8.270 0.001 0.012 0.563 53 M N -1.317 118.225 119.600 -0.097 0.000 2.191 53 M HA 0.175 4.552 4.480 -0.172 0.000 0.262 53 M C -0.732 175.478 176.300 -0.149 0.000 1.083 53 M CA 0.803 55.963 55.300 -0.233 0.000 1.154 53 M CB -2.272 30.001 32.600 -0.544 0.000 1.344 53 M HN 0.125 8.360 8.290 -0.092 0.000 0.431 54 P HA -0.054 4.441 4.420 0.126 0.000 0.210 54 P C -0.649 176.774 177.300 0.205 0.000 1.192 54 P CA 1.017 64.195 63.100 0.129 0.000 0.913 54 P CB -0.132 31.669 31.700 0.167 0.000 0.774 55 A N -0.967 121.927 122.820 0.123 0.000 2.438 55 A HA 0.152 4.733 4.320 0.174 -0.157 0.280 55 A C -1.297 176.347 177.584 0.100 0.000 1.160 55 A CA 0.208 52.312 52.037 0.111 0.000 0.821 55 A CB -0.257 18.765 19.000 0.036 0.000 1.101 55 A HN -0.087 8.096 8.150 0.055 0.000 0.515 56 I N 3.960 124.596 120.570 0.109 0.000 2.433 56 I HA 0.417 4.657 4.170 0.116 0.000 0.292 56 I C -2.576 173.593 176.117 0.087 0.000 1.001 56 I CA -3.051 58.314 61.300 0.108 0.000 1.119 56 I CB 3.558 41.624 38.000 0.111 0.000 1.289 56 I HN 0.815 9.098 8.210 0.121 0.000 0.438 57 P HA 0.287 4.743 4.420 0.060 0.000 0.278 57 P C 0.211 177.558 177.300 0.079 0.000 1.258 57 P CA -0.982 62.160 63.100 0.071 0.000 0.811 57 P CB 1.598 33.335 31.700 0.062 0.000 1.063 58 V N 2.767 122.720 119.914 0.064 0.000 2.317 58 V HA -0.568 3.606 4.120 0.062 -0.016 0.251 58 V C 1.923 178.065 176.094 0.081 0.000 1.065 58 V CA 4.133 66.472 62.300 0.064 0.000 1.049 58 V CB -0.004 31.849 31.823 0.050 0.000 0.651 58 V HN 0.111 8.333 8.190 0.054 0.000 0.450 59 N N -2.363 116.383 118.700 0.076 0.000 2.149 59 N HA -0.218 4.567 4.740 0.075 0.000 0.188 59 N C 0.727 176.297 175.510 0.100 0.000 1.019 59 N CA 1.948 55.045 53.050 0.078 0.000 0.857 59 N CB 0.027 38.552 38.487 0.063 0.000 0.997 59 N HN -0.039 8.367 8.380 0.065 0.013 0.426 60 I N 0.747 121.386 120.570 0.115 0.000 2.421 60 I HA -0.146 4.096 4.170 0.120 0.000 0.291 60 I C -0.924 175.286 176.117 0.155 0.000 1.089 60 I CA -0.067 61.317 61.300 0.140 0.000 1.354 60 I CB -1.489 36.613 38.000 0.169 0.000 1.413 60 I HN -0.196 7.930 8.210 0.113 0.151 0.513 61 H N 8.786 127.886 119.070 0.050 0.000 2.372 61 H HA -0.172 4.420 4.556 0.060 0.000 0.301 61 H C -0.908 174.343 175.328 -0.128 0.000 1.065 61 H CA 2.953 59.004 56.048 0.005 0.000 1.364 61 H CB 1.566 31.302 29.762 -0.044 0.000 1.406 61 H HN -0.018 8.371 8.280 0.182 0.000 0.521 62 S N -3.722 111.892 115.700 -0.144 0.000 2.569 62 S HA 0.623 4.508 4.470 -1.189 -0.128 0.280 62 S C -1.531 172.917 174.600 -0.253 0.000 1.111 62 S CA -1.502 56.412 58.200 -0.478 0.000 0.887 62 S CB 3.490 66.548 63.200 -0.237 0.000 1.095 62 S HN -0.578 7.745 8.310 0.023 0.000 0.476 63 M N 0.153 119.554 119.600 -0.331 0.000 2.649 63 M HA 0.279 4.932 4.480 0.096 -0.116 0.294 63 M C -1.982 174.339 176.300 0.034 0.000 1.206 63 M CA -1.363 53.963 55.300 0.044 0.000 0.928 63 M CB 3.035 35.857 32.600 0.369 0.000 1.571 63 M HN 0.847 8.573 8.290 -0.762 0.107 0.501 64 N N -1.939 116.831 118.700 0.116 0.000 2.265 64 N HA 0.465 5.387 4.740 0.062 -0.145 0.300 64 N C -1.188 174.407 175.510 0.143 0.000 1.148 64 N CA -1.057 52.047 53.050 0.090 0.000 0.772 64 N CB 3.920 42.422 38.487 0.025 0.000 1.434 64 N HN 0.163 8.617 8.380 0.123 0.000 0.481 65 F N -0.674 119.170 119.950 -0.176 0.000 2.613 65 F HA 0.221 4.623 4.527 -0.208 0.000 0.314 65 F C -1.364 174.171 175.800 -0.442 0.000 1.075 65 F CA -1.185 56.652 58.000 -0.272 0.000 0.945 65 F CB 5.372 44.197 39.000 -0.291 0.000 1.310 65 F HN 0.516 8.868 8.300 0.087 0.000 0.467 66 T N 2.928 117.187 114.554 -0.493 0.000 2.971 66 T HA 0.801 5.062 4.350 -0.464 -0.190 0.304 66 T C -2.104 172.144 174.700 -0.752 0.000 1.038 66 T CA -0.421 61.248 62.100 -0.719 0.000 1.007 66 T CB 2.693 70.944 68.868 -1.027 0.000 1.055 66 T HN 0.992 8.920 8.240 -0.521 0.000 0.451 67 W N 3.804 124.785 121.300 -0.532 0.000 3.042 67 W HA 0.777 5.365 4.660 -0.287 -0.100 0.342 67 W C -3.533 172.925 176.519 -0.100 0.000 1.240 67 W CA -2.762 54.414 57.345 -0.280 0.000 1.166 67 W CB 2.310 31.691 29.460 -0.131 0.000 1.469 67 W HN 0.996 9.175 8.180 -0.002 0.000 0.579 68 Q N -5.142 114.838 119.800 0.300 0.000 2.776 68 Q HA 0.600 5.090 4.340 0.016 -0.140 0.289 68 Q C -2.473 173.673 176.000 0.243 0.000 0.912 68 Q CA -0.629 55.292 55.803 0.196 0.000 0.789 68 Q CB 3.652 32.569 28.738 0.299 0.000 1.498 68 Q HN 0.822 9.334 8.270 0.404 0.000 0.408 69 A N -0.664 122.254 122.820 0.164 0.000 2.378 69 A HA 0.359 4.868 4.320 0.314 0.000 0.293 69 A C -1.586 176.253 177.584 0.425 0.000 1.250 69 A CA -1.423 50.784 52.037 0.284 0.000 0.915 69 A CB 1.281 20.387 19.000 0.175 0.000 1.402 69 A HN 0.429 8.507 8.150 0.030 0.090 0.502 70 A N -2.408 120.693 122.820 0.468 0.000 2.350 70 A HA 0.355 4.904 4.320 0.382 0.000 0.324 70 A C 0.961 178.751 177.584 0.345 0.000 1.118 70 A CA -1.641 50.636 52.037 0.399 0.000 0.783 70 A CB 1.688 20.899 19.000 0.353 0.000 1.236 70 A HN 0.303 8.733 8.150 0.468 0.000 0.457 71 G N 2.915 111.783 108.800 0.113 0.000 3.282 71 G HA2 -0.452 3.371 3.960 -0.228 0.000 0.358 71 G HA3 -0.452 3.433 3.960 -0.124 0.000 0.358 71 G C 0.513 174.907 174.900 -0.843 0.000 1.920 71 G CA 2.658 47.610 45.100 -0.245 0.000 2.137 71 G HN 0.813 9.218 8.290 0.192 0.000 0.942 72 Q N -0.637 118.925 119.800 -0.397 0.000 2.214 72 Q HA 0.090 4.162 4.340 -0.446 0.000 0.229 72 Q C 0.613 176.674 176.000 0.101 0.000 0.835 72 Q CA -0.075 55.576 55.803 -0.254 0.000 0.953 72 Q CB 1.544 30.215 28.738 -0.112 0.000 1.131 72 Q HN -0.314 8.095 8.270 -0.139 -0.222 0.501 73 A N 0.729 123.682 122.820 0.220 0.000 2.543 73 A HA -0.020 4.280 4.320 -0.032 0.000 0.258 73 A C -1.021 176.588 177.584 0.041 0.000 1.391 73 A CA -0.550 51.551 52.037 0.107 0.000 1.066 73 A CB -1.180 17.892 19.000 0.121 0.000 0.972 73 A HN -0.236 8.031 8.150 0.195 0.000 0.560 74 E N -0.106 120.163 120.200 0.114 0.000 2.614 74 E HA -0.311 4.106 4.350 -0.173 -0.170 0.245 74 E C -0.492 176.025 176.600 -0.138 0.000 1.039 74 E CA 0.985 57.325 56.400 -0.099 0.000 0.948 74 E CB -0.375 29.251 29.700 -0.124 0.000 0.937 74 E HN -0.803 7.660 8.360 0.250 0.046 0.498 75 Y N 3.406 123.652 120.300 -0.090 0.000 2.300 75 Y HA -0.104 4.454 4.550 0.013 0.000 0.328 75 Y C -0.104 175.758 175.900 -0.063 0.000 1.270 75 Y CA 0.978 59.050 58.100 -0.047 0.000 1.352 75 Y CB 1.411 39.826 38.460 -0.074 0.000 1.286 75 Y HN -0.587 7.786 8.280 0.155 0.000 0.536 76 F N 1.432 121.389 119.950 0.013 0.000 2.425 76 F HA 0.558 5.118 4.527 -0.154 -0.125 0.331 76 F C -1.575 174.199 175.800 -0.043 0.000 1.085 76 F CA -1.926 56.022 58.000 -0.087 0.000 1.028 76 F CB 3.691 42.632 39.000 -0.099 0.000 1.177 76 F HN 0.804 9.290 8.300 0.309 0.000 0.487 77 Y N 1.706 121.994 120.300 -0.021 0.000 2.602 77 Y HA 0.861 5.596 4.550 0.064 -0.146 0.342 77 Y C -2.681 173.299 175.900 0.132 0.000 1.029 77 Y CA -3.419 54.679 58.100 -0.002 0.000 1.080 77 Y CB 4.020 42.332 38.460 -0.247 0.000 1.284 77 Y HN 1.095 8.764 8.280 -0.829 0.114 0.485 78 E N -0.204 120.170 120.200 0.290 0.000 2.347 78 E HA 0.472 5.173 4.350 0.331 -0.152 0.285 78 E C -2.132 174.619 176.600 0.253 0.000 0.925 78 E CA -1.367 55.200 56.400 0.278 0.000 0.779 78 E CB 4.648 34.474 29.700 0.211 0.000 1.233 78 E HN 0.468 8.991 8.360 0.272 0.000 0.414 79 F N 5.272 125.404 119.950 0.304 0.000 2.439 79 F HA 0.042 4.694 4.527 0.209 0.000 0.356 79 F C -0.502 175.383 175.800 0.141 0.000 1.161 79 F CA 1.619 59.745 58.000 0.210 0.000 1.151 79 F CB -0.202 38.904 39.000 0.177 0.000 1.222 79 F HN 0.863 9.449 8.300 0.650 0.104 0.558 80 L N 4.532 125.901 121.223 0.245 0.000 2.027 80 L HA -0.202 4.229 4.340 0.152 0.000 0.206 80 L C -0.414 176.555 176.870 0.166 0.000 1.074 80 L CA 2.132 57.074 54.840 0.168 0.000 0.745 80 L CB 0.939 43.069 42.059 0.119 0.000 0.898 80 L HN 0.002 8.353 8.230 0.202 0.000 0.433 81 S N -4.538 111.277 115.700 0.191 0.000 2.538 81 S HA 0.268 4.820 4.470 0.137 0.000 0.288 81 S C -2.294 172.438 174.600 0.221 0.000 1.108 81 S CA -0.235 58.066 58.200 0.169 0.000 0.971 81 S CB 2.357 65.636 63.200 0.131 0.000 1.041 81 S HN 0.164 8.497 8.310 0.216 0.106 0.483 82 L N 3.948 125.266 121.223 0.158 0.000 2.847 82 L HA 0.417 5.060 4.340 0.210 -0.177 0.243 82 L C -1.969 174.934 176.870 0.053 0.000 0.978 82 L CA 0.161 55.073 54.840 0.120 0.000 1.030 82 L CB 0.522 42.576 42.059 -0.008 0.000 1.351 82 L HN 0.481 8.783 8.230 0.120 0.000 0.512 83 R N 0.682 121.242 120.500 0.099 0.000 2.687 83 R HA 0.301 4.631 4.340 -0.017 0.000 0.265 83 R C -2.165 174.188 176.300 0.089 0.000 1.048 83 R CA -0.987 55.140 56.100 0.045 0.000 0.884 83 R CB 4.467 34.794 30.300 0.044 0.000 1.258 83 R HN 0.593 8.985 8.270 0.204 0.000 0.469 84 S N 0.202 115.921 115.700 0.032 0.000 2.624 84 S HA 0.138 4.789 4.470 0.143 -0.095 0.263 84 S C 0.114 174.741 174.600 0.046 0.000 1.287 84 S CA 0.326 58.560 58.200 0.057 0.000 0.990 84 S CB 0.606 63.807 63.200 0.001 0.000 0.950 84 S HN 0.354 8.659 8.310 -0.008 0.000 0.561 85 L N 0.699 121.942 121.223 0.034 0.000 3.039 85 L HA 0.228 4.582 4.340 0.023 0.000 0.269 85 L C -0.851 176.031 176.870 0.020 0.000 1.169 85 L CA -0.762 54.090 54.840 0.020 0.000 0.986 85 L CB 0.805 42.865 42.059 0.002 0.000 1.377 85 L HN 0.459 8.710 8.230 0.035 0.000 0.575 86 D N -0.351 120.061 120.400 0.020 0.000 2.451 86 D HA -0.017 4.640 4.640 0.030 0.000 0.259 86 D C -0.275 176.037 176.300 0.019 0.000 1.201 86 D CA 0.368 54.383 54.000 0.024 0.000 1.028 86 D CB 1.874 42.693 40.800 0.031 0.000 1.095 86 D HN -0.822 7.559 8.370 0.018 0.000 0.539 87 K N -0.600 119.813 120.400 0.020 0.000 2.412 87 K HA 0.126 4.455 4.320 0.013 0.000 0.201 87 K C 0.484 177.093 176.600 0.015 0.000 1.275 87 K CA 0.572 56.869 56.287 0.016 0.000 0.910 87 K CB 1.149 33.660 32.500 0.018 0.000 1.346 87 K HN 0.071 8.336 8.250 0.024 0.000 0.490 88 G N -0.951 107.859 108.800 0.017 0.000 2.497 88 G HA2 0.160 4.128 3.960 0.013 0.000 0.210 88 G HA3 0.160 4.130 3.960 0.017 0.000 0.210 88 G C 0.627 175.537 174.900 0.016 0.000 1.177 88 G CA 1.293 46.403 45.100 0.016 0.000 0.822 88 G HN -0.377 8.121 8.290 0.021 -0.196 0.550 89 I N 1.036 121.619 120.570 0.021 0.000 3.605 89 I HA -0.085 4.243 4.170 0.019 -0.146 0.301 89 I C -0.425 175.700 176.117 0.014 0.000 1.267 89 I CA -0.303 61.010 61.300 0.022 0.000 1.236 89 I CB -0.797 37.223 38.000 0.032 0.000 1.010 89 I HN -0.004 8.594 8.210 0.025 -0.374 0.491 90 M N 0.087 119.693 119.600 0.010 0.000 2.219 90 M HA -0.332 4.150 4.480 0.003 0.000 0.340 90 M C -1.532 174.763 176.300 -0.008 0.000 1.135 90 M CA 1.977 57.278 55.300 0.002 0.000 0.976 90 M CB 0.703 33.305 32.600 0.003 0.000 1.713 90 M HN -0.429 7.706 8.290 0.013 0.162 0.457 91 A N 2.562 125.369 122.820 -0.022 0.000 2.557 91 A HA 0.310 4.673 4.320 -0.034 -0.064 0.292 91 A C -2.587 174.958 177.584 -0.064 0.000 1.139 91 A CA -1.039 50.972 52.037 -0.044 0.000 0.665 91 A CB 3.646 22.609 19.000 -0.062 0.000 1.285 91 A HN 0.069 8.207 8.150 -0.021 0.000 0.433 92 D N -0.441 119.903 120.400 -0.092 0.000 2.575 92 D HA 0.464 5.039 4.640 -0.110 0.000 0.250 92 D C -2.053 174.138 176.300 -0.182 0.000 1.279 92 D CA -1.918 52.014 54.000 -0.114 0.000 0.925 92 D CB 2.996 43.749 40.800 -0.078 0.000 1.261 92 D HN -0.050 8.266 8.370 -0.089 0.000 0.567 93 P HA 0.363 4.785 4.420 -0.277 -0.169 0.275 93 P C -0.678 176.450 177.300 -0.287 0.000 1.228 93 P CA -0.489 62.376 63.100 -0.392 0.000 0.786 93 P CB 1.054 32.229 31.700 -0.875 0.000 0.927 94 T N -2.842 111.531 114.554 -0.302 0.000 2.901 94 T HA 0.384 4.583 4.350 -0.252 0.000 0.293 94 T C -1.179 173.320 174.700 -0.335 0.000 1.084 94 T CA -2.333 59.603 62.100 -0.272 0.000 1.008 94 T CB 2.781 71.529 68.868 -0.200 0.000 1.170 94 T HN 0.678 8.609 8.240 -0.346 0.102 0.509 95 V N -4.106 115.611 119.914 -0.329 0.000 2.914 95 V HA 0.535 4.595 4.120 -0.340 -0.144 0.314 95 V C -1.557 174.403 176.094 -0.223 0.000 1.084 95 V CA -2.324 59.767 62.300 -0.348 0.000 0.963 95 V CB 2.986 34.465 31.823 -0.574 0.000 1.025 95 V HN 0.010 8.028 8.190 -0.287 0.000 0.432 96 N N 2.466 121.062 118.700 -0.173 0.000 2.434 96 N HA -0.042 4.640 4.740 -0.096 0.000 0.196 96 N C -0.673 174.818 175.510 -0.031 0.000 1.183 96 N CA 1.303 54.294 53.050 -0.098 0.000 0.849 96 N CB 0.629 39.062 38.487 -0.091 0.000 0.992 96 N HN 0.204 8.465 8.380 -0.199 0.000 0.460 97 V N -6.857 113.051 119.914 -0.010 0.000 3.181 97 V HA 0.465 4.649 4.120 0.108 0.000 0.308 97 V C -2.710 173.452 176.094 0.112 0.000 1.214 97 V CA -3.539 58.830 62.300 0.116 0.000 1.053 97 V CB 2.194 34.185 31.823 0.280 0.000 1.069 97 V HN -0.809 7.217 8.190 -0.086 0.113 0.441 98 P HA 0.172 4.636 4.420 0.074 0.000 0.272 98 P C 0.066 177.540 177.300 0.289 0.000 1.240 98 P CA -0.938 62.255 63.100 0.155 0.000 0.791 98 P CB 0.744 32.515 31.700 0.119 0.000 0.978 99 L N -2.261 119.089 121.223 0.212 0.000 2.450 99 L HA -0.113 4.439 4.340 0.354 0.000 0.224 99 L C -0.720 176.479 176.870 0.548 0.000 1.149 99 L CA 1.615 56.666 54.840 0.352 0.000 0.816 99 L CB -1.292 40.877 42.059 0.183 0.000 0.932 99 L HN 0.342 8.643 8.230 0.119 0.000 0.449 100 L N -10.505 110.893 121.223 0.291 0.000 2.409 100 L HA 0.766 5.152 4.340 -0.115 -0.115 0.255 100 L C -1.076 175.434 176.870 -0.600 0.000 1.027 100 L CA -1.747 53.045 54.840 -0.078 0.000 0.834 100 L CB 4.186 46.310 42.059 0.109 0.000 1.426 100 L HN -0.935 7.357 8.230 0.225 0.074 0.411 101 G N -3.025 104.894 108.800 -1.469 0.000 2.336 101 G HA2 0.038 3.459 3.960 -0.898 0.000 0.286 101 G HA3 0.038 3.487 3.960 -0.851 0.000 0.286 101 G C -3.115 170.816 174.900 -1.616 0.000 1.269 101 G CA 0.803 45.111 45.100 -1.320 0.000 0.873 101 G HN 0.261 7.567 8.290 -1.641 0.000 0.494 102 T N -2.406 111.678 114.554 -0.783 0.000 2.912 102 T HA 0.636 4.733 4.350 -0.612 -0.115 0.288 102 T C -0.833 173.700 174.700 -0.279 0.000 1.030 102 T CA -2.219 59.566 62.100 -0.526 0.000 1.020 102 T CB 3.409 72.029 68.868 -0.415 0.000 1.056 102 T HN -0.108 7.878 8.240 -0.423 0.000 0.480 103 V N 1.848 121.536 119.914 -0.377 0.000 2.348 103 V HA 0.331 3.855 4.120 -0.994 0.000 0.270 103 V C -1.629 174.244 176.094 -0.369 0.000 1.037 103 V CA -2.793 59.124 62.300 -0.638 0.000 0.872 103 V CB 0.083 31.486 31.823 -0.700 0.000 1.002 103 V HN 0.873 8.787 8.190 -0.264 0.118 0.464 104 P HA 0.363 4.594 4.420 -0.545 -0.139 0.285 104 P C 0.300 177.417 177.300 -0.306 0.000 1.269 104 P CA -1.302 61.589 63.100 -0.348 0.000 0.844 104 P CB 1.332 32.933 31.700 -0.165 0.000 1.094 105 H N -0.528 118.587 119.070 0.074 0.000 2.518 105 H HA -0.170 4.631 4.556 0.155 -0.152 0.289 105 H C -0.150 175.252 175.328 0.123 0.000 1.051 105 H CA 2.158 58.275 56.048 0.116 0.000 1.280 105 H CB -0.152 29.667 29.762 0.096 0.000 1.380 105 H HN 0.371 7.694 8.280 -1.595 0.000 0.566 106 K N -0.609 119.873 120.400 0.136 0.000 2.338 106 K HA 0.001 4.409 4.320 0.147 0.000 0.290 106 K C -1.074 175.603 176.600 0.128 0.000 1.069 106 K CA -0.760 55.604 56.287 0.128 0.000 0.941 106 K CB -0.695 31.862 32.500 0.095 0.000 1.023 106 K HN -0.309 7.861 8.250 0.038 0.102 0.477 107 A N 8.227 131.147 122.820 0.166 0.000 2.524 107 A HA -0.139 4.434 4.320 0.177 -0.147 0.271 107 A C -0.590 177.052 177.584 0.097 0.000 1.097 107 A CA 0.985 53.125 52.037 0.171 0.000 0.791 107 A CB -0.267 18.894 19.000 0.269 0.000 1.028 107 A HN 0.633 8.888 8.150 0.176 0.000 0.518 108 S N 5.574 121.330 115.700 0.093 0.000 2.500 108 S HA 0.318 4.825 4.470 0.062 0.000 0.301 108 S C -1.521 173.101 174.600 0.036 0.000 1.092 108 S CA -1.024 57.234 58.200 0.097 0.000 1.030 108 S CB 2.746 66.045 63.200 0.165 0.000 1.031 108 S HN 0.278 8.664 8.310 0.127 0.000 0.483 109 V N 4.276 124.179 119.914 -0.018 0.000 2.567 109 V HA 0.395 4.574 4.120 -0.162 -0.156 0.289 109 V C -0.228 175.815 176.094 -0.085 0.000 1.049 109 V CA -0.760 61.489 62.300 -0.086 0.000 0.969 109 V CB 0.557 32.344 31.823 -0.060 0.000 0.995 109 V HN 0.343 8.537 8.190 0.007 0.000 0.471 110 V N 7.581 127.397 119.914 -0.164 0.000 2.357 110 V HA 0.198 4.253 4.120 -0.109 0.000 0.281 110 V C -1.753 174.265 176.094 -0.125 0.000 1.015 110 V CA -1.658 60.535 62.300 -0.179 0.000 0.827 110 V CB 0.827 32.408 31.823 -0.404 0.000 1.018 110 V HN 1.063 9.028 8.190 -0.191 0.111 0.432 111 Q N 8.129 127.863 119.800 -0.110 0.000 2.421 111 Q HA 0.155 4.607 4.340 -0.083 -0.162 0.255 111 Q C -1.288 174.589 176.000 -0.205 0.000 1.013 111 Q CA 0.409 56.138 55.803 -0.124 0.000 0.895 111 Q CB 1.167 29.834 28.738 -0.119 0.000 1.271 111 Q HN 0.441 8.652 8.270 -0.098 0.000 0.460 112 V N 4.365 124.101 119.914 -0.296 0.000 2.409 112 V HA 0.546 4.577 4.120 -0.406 -0.155 0.290 112 V C -1.010 174.539 176.094 -0.909 0.000 1.017 112 V CA -2.160 59.853 62.300 -0.477 0.000 0.841 112 V CB 0.874 32.494 31.823 -0.339 0.000 1.003 112 V HN 0.837 8.757 8.190 -0.272 0.106 0.426 113 G N 5.160 113.519 108.800 -0.734 0.000 2.389 113 G HA2 0.671 4.144 3.960 -0.812 0.000 0.317 113 G HA3 0.671 4.434 3.960 -0.328 0.000 0.317 113 G C -2.326 172.083 174.900 -0.818 0.000 1.137 113 G CA -1.502 43.166 45.100 -0.721 0.000 0.870 113 G HN 0.390 8.260 8.290 -0.510 0.114 0.496 114 F N -1.411 118.157 119.950 -0.637 0.000 2.622 114 F HA 0.510 4.709 4.527 -0.547 0.000 0.338 114 F C -2.259 173.185 175.800 -0.595 0.000 1.334 114 F CA -4.781 52.862 58.000 -0.595 0.000 1.179 114 F CB 0.826 39.532 39.000 -0.489 0.000 1.471 114 F HN 0.777 8.291 8.300 -1.135 0.105 0.576 115 P HA 0.104 4.534 4.420 0.017 0.000 0.270 115 P C -1.276 175.998 177.300 -0.043 0.000 1.242 115 P CA -0.177 62.896 63.100 -0.045 0.000 0.768 115 P CB 0.012 31.747 31.700 0.059 0.000 0.820 116 c N 2.742 121.333 118.600 -0.016 0.000 2.370 116 c HA 0.030 4.586 4.570 -0.024 0.000 0.354 116 c C 0.911 175.005 174.090 0.006 0.000 1.218 116 c CA -1.189 55.134 56.329 -0.009 0.000 2.154 116 c CB 1.937 44.447 42.510 -0.000 0.000 2.391 116 c HN 0.260 8.499 8.230 0.014 0.000 0.540 117 L N 3.540 124.764 121.223 0.002 0.000 2.552 117 L HA -0.008 4.336 4.340 0.007 0.000 0.227 117 L C 0.385 177.261 176.870 0.010 0.000 1.146 117 L CA -0.010 54.833 54.840 0.005 0.000 0.858 117 L CB -0.374 41.686 42.059 0.001 0.000 0.969 117 L HN 0.765 8.883 8.230 -0.004 0.110 0.451 118 G N -3.407 105.401 108.800 0.013 0.000 2.338 118 G HA2 -0.465 3.673 3.960 0.018 0.000 0.296 118 G HA3 -0.465 3.657 3.960 0.018 -0.151 0.296 118 G C 0.331 175.239 174.900 0.013 0.000 1.040 118 G CA 0.658 45.767 45.100 0.016 0.000 1.004 118 G HN 0.119 8.347 8.290 0.013 0.069 0.509 119 K N -2.165 118.242 120.400 0.012 0.000 2.324 119 K HA 0.052 4.379 4.320 0.010 0.000 0.222 119 K C -0.384 176.223 176.600 0.012 0.000 1.107 119 K CA 0.398 56.691 56.287 0.011 0.000 0.873 119 K CB 1.151 33.657 32.500 0.009 0.000 1.270 119 K HN 0.013 8.271 8.250 0.013 0.000 0.456 120 Q N 0.537 120.345 119.800 0.014 0.000 2.214 120 Q HA 0.047 4.395 4.340 0.014 0.000 0.251 120 Q C -1.323 174.688 176.000 0.018 0.000 0.936 120 Q CA -1.139 54.673 55.803 0.015 0.000 0.894 120 Q CB 1.924 30.672 28.738 0.016 0.000 1.252 120 Q HN -0.468 7.811 8.270 0.014 0.000 0.448 121 D N 2.220 122.630 120.400 0.018 0.000 2.225 121 D HA 0.118 4.902 4.640 0.021 -0.131 0.249 121 D C -0.077 176.237 176.300 0.023 0.000 1.052 121 D CA 0.121 54.133 54.000 0.020 0.000 0.909 121 D CB 1.411 42.221 40.800 0.017 0.000 1.186 121 D HN 0.144 8.524 8.370 0.016 0.000 0.431 122 G N -0.309 108.508 108.800 0.027 0.000 2.291 122 G HA2 -0.145 3.832 3.960 0.028 0.000 0.249 122 G HA3 -0.145 3.835 3.960 0.033 0.000 0.249 122 G C -3.034 171.893 174.900 0.045 0.000 1.340 122 G CA -0.221 44.898 45.100 0.032 0.000 1.017 122 G HN 0.479 8.785 8.290 0.028 0.000 0.470 123 V N 0.348 120.299 119.914 0.063 0.000 2.409 123 V HA 0.262 4.588 4.120 0.085 -0.155 0.290 123 V C -0.300 175.868 176.094 0.124 0.000 1.017 123 V CA -1.572 60.787 62.300 0.099 0.000 0.841 123 V CB 0.886 32.779 31.823 0.117 0.000 1.003 123 V HN 0.190 8.416 8.190 0.060 0.000 0.426 124 A N 7.100 129.975 122.820 0.092 0.000 2.257 124 A HA 0.375 4.740 4.320 0.076 0.000 0.289 124 A C -2.068 175.541 177.584 0.043 0.000 1.095 124 A CA -1.069 51.009 52.037 0.068 0.000 0.836 124 A CB 2.706 21.725 19.000 0.032 0.000 1.111 124 A HN 0.962 9.156 8.150 0.074 0.000 0.497 125 A N -2.196 120.590 122.820 -0.057 0.000 2.384 125 A HA 1.069 5.182 4.320 -0.625 -0.168 0.312 125 A C -2.085 175.412 177.584 -0.145 0.000 1.113 125 A CA -2.236 49.584 52.037 -0.361 0.000 0.779 125 A CB 3.460 22.169 19.000 -0.484 0.000 1.307 125 A HN 0.270 8.414 8.150 -0.010 0.000 0.436 126 F N -3.739 116.017 119.950 -0.323 0.000 2.619 126 F HA 0.757 5.275 4.527 -0.135 -0.072 0.308 126 F C -2.789 172.981 175.800 -0.050 0.000 1.097 126 F CA -1.799 56.097 58.000 -0.174 0.000 0.953 126 F CB 3.779 42.649 39.000 -0.217 0.000 1.287 126 F HN 0.635 8.529 8.300 -0.677 0.000 0.446 127 E N 0.132 120.437 120.200 0.175 0.000 2.214 127 E HA 0.677 5.178 4.350 0.043 -0.125 0.274 127 E C -1.353 175.419 176.600 0.285 0.000 0.977 127 E CA -1.932 54.549 56.400 0.134 0.000 0.827 127 E CB 2.789 32.540 29.700 0.085 0.000 1.130 127 E HN 0.810 9.316 8.360 0.244 0.000 0.394 128 V N 1.077 121.136 119.914 0.241 0.000 2.808 128 V HA 0.289 4.687 4.120 0.287 -0.105 0.308 128 V C -2.178 174.004 176.094 0.146 0.000 1.099 128 V CA -1.102 61.364 62.300 0.277 0.000 0.920 128 V CB 3.586 35.676 31.823 0.445 0.000 1.014 128 V HN 0.182 8.454 8.190 0.138 0.000 0.425 129 D N 3.735 124.229 120.400 0.156 0.000 2.871 129 D HA 0.267 4.944 4.640 0.062 0.000 0.209 129 D C -2.592 173.774 176.300 0.109 0.000 1.292 129 D CA -0.053 54.005 54.000 0.096 0.000 0.869 129 D CB 3.568 44.411 40.800 0.073 0.000 1.663 129 D HN 0.329 8.743 8.370 0.222 0.089 0.557 130 V N 4.160 124.104 119.914 0.050 0.000 2.709 130 V HA 0.702 4.956 4.120 0.036 -0.113 0.308 130 V C -1.124 174.995 176.094 0.041 0.000 1.062 130 V CA -1.197 61.099 62.300 -0.005 0.000 0.901 130 V CB 3.825 35.512 31.823 -0.226 0.000 1.003 130 V HN 0.117 8.333 8.190 0.043 0.000 0.425 131 I N 2.275 122.888 120.570 0.071 0.000 2.947 131 I HA 0.634 4.849 4.170 0.075 0.000 0.314 131 I C -2.071 174.118 176.117 0.120 0.000 1.028 131 I CA -2.801 58.551 61.300 0.087 0.000 1.077 131 I CB 2.277 40.326 38.000 0.082 0.000 1.274 131 I HN 0.953 9.212 8.210 0.083 0.000 0.485 132 V N 1.124 121.111 119.914 0.121 0.000 2.808 132 V HA 0.596 5.000 4.120 0.203 -0.162 0.308 132 V C -1.537 174.652 176.094 0.159 0.000 1.099 132 V CA -0.605 61.792 62.300 0.161 0.000 0.920 132 V CB 4.364 36.261 31.823 0.124 0.000 1.014 132 V HN 0.298 8.547 8.190 0.098 0.000 0.425 133 M N 3.915 123.628 119.600 0.188 0.000 2.667 133 M HA 0.645 5.302 4.480 0.096 -0.120 0.286 133 M C -2.087 174.289 176.300 0.126 0.000 1.270 133 M CA -1.347 54.021 55.300 0.112 0.000 0.826 133 M CB 4.843 37.445 32.600 0.002 0.000 1.743 133 M HN 1.010 9.337 8.290 0.256 0.117 0.460 134 N N -0.331 118.387 118.700 0.030 0.000 2.408 134 N HA 0.245 4.960 4.740 -0.041 0.000 0.260 134 N C 0.900 176.393 175.510 -0.028 0.000 1.242 134 N CA -0.803 52.233 53.050 -0.023 0.000 0.959 134 N CB 1.199 39.645 38.487 -0.067 0.000 1.201 134 N HN 0.397 8.679 8.380 0.004 0.101 0.511 135 S N -0.511 115.187 115.700 -0.002 0.000 2.440 135 S HA -0.288 4.238 4.470 0.094 0.000 0.238 135 S C 0.631 175.148 174.600 -0.137 0.000 1.010 135 S CA 2.784 60.987 58.200 0.005 0.000 0.972 135 S CB -0.361 62.879 63.200 0.067 0.000 0.774 135 S HN 0.673 8.977 8.310 -0.010 0.000 0.501 136 E N -1.348 118.784 120.200 -0.115 0.000 2.482 136 E HA -0.103 4.178 4.350 -0.116 0.000 0.196 136 E C 0.409 176.910 176.600 -0.166 0.000 1.047 136 E CA -0.105 56.222 56.400 -0.121 0.000 0.869 136 E CB -0.214 29.440 29.700 -0.078 0.000 0.836 136 E HN -0.259 8.022 8.360 -0.083 0.029 0.520 137 G N -1.604 107.064 108.800 -0.220 0.000 2.176 137 G HA2 -0.395 3.373 3.960 -0.320 0.000 0.232 137 G HA3 -0.395 3.441 3.960 -0.207 0.000 0.232 137 G C -1.359 173.471 174.900 -0.116 0.000 0.986 137 G CA 0.026 44.993 45.100 -0.221 0.000 0.643 137 G HN 0.338 8.305 8.290 -0.238 0.180 0.522 138 N N 1.041 119.695 118.700 -0.077 0.000 2.438 138 N HA -0.130 4.589 4.740 -0.035 0.000 0.267 138 N C -0.210 175.295 175.510 -0.010 0.000 1.222 138 N CA 0.280 53.308 53.050 -0.037 0.000 0.930 138 N CB -0.390 38.081 38.487 -0.027 0.000 1.083 138 N HN -0.246 8.032 8.380 -0.084 0.051 0.476 139 T N 5.393 119.949 114.554 0.004 0.000 2.930 139 T HA -0.077 4.451 4.350 0.045 -0.150 0.306 139 T C 0.047 174.776 174.700 0.049 0.000 1.045 139 T CA 1.539 63.658 62.100 0.032 0.000 1.134 139 T CB 0.449 69.334 68.868 0.028 0.000 0.961 139 T HN 0.322 8.559 8.240 -0.005 0.000 0.545 140 I N -0.039 120.580 120.570 0.080 0.000 4.881 140 I HA 0.333 4.547 4.170 0.073 0.000 0.319 140 I C -1.435 174.736 176.117 0.090 0.000 1.205 140 I CA 0.028 61.386 61.300 0.097 0.000 1.368 140 I CB 2.388 40.477 38.000 0.149 0.000 1.484 140 I HN 0.998 9.265 8.210 0.094 0.000 0.486 141 L N 1.960 123.236 121.223 0.088 0.000 2.381 141 L HA 0.462 4.827 4.340 0.042 0.000 0.268 141 L C -2.182 174.722 176.870 0.057 0.000 0.997 141 L CA -0.878 53.991 54.840 0.049 0.000 0.818 141 L CB 3.834 45.886 42.059 -0.011 0.000 1.310 141 L HN -0.580 7.715 8.230 0.109 0.000 0.416 142 Q N 3.727 123.559 119.800 0.054 0.000 2.284 142 Q HA 0.275 4.653 4.340 0.063 0.000 0.269 142 Q C -1.260 174.782 176.000 0.070 0.000 1.026 142 Q CA -1.082 54.757 55.803 0.059 0.000 0.831 142 Q CB 3.175 31.944 28.738 0.052 0.000 1.322 142 Q HN 0.173 8.474 8.270 0.051 0.000 0.419 143 T N 9.077 123.676 114.554 0.075 0.000 2.940 143 T HA 0.169 4.610 4.350 0.152 0.000 0.309 143 T C -1.700 173.047 174.700 0.078 0.000 1.056 143 T CA -0.396 61.767 62.100 0.104 0.000 1.137 143 T CB 0.067 68.984 68.868 0.081 0.000 0.976 143 T HN 0.047 8.326 8.240 0.065 0.000 0.547 144 P HA 0.122 4.545 4.420 0.006 0.000 0.282 144 P C -1.430 175.845 177.300 -0.041 0.000 1.249 144 P CA -0.662 62.437 63.100 -0.002 0.000 0.806 144 P CB 0.711 32.377 31.700 -0.056 0.000 0.984 145 Q N 1.943 121.720 119.800 -0.038 0.000 2.323 145 Q HA 0.027 4.456 4.340 -0.035 -0.111 0.257 145 Q C 0.378 176.332 176.000 -0.078 0.000 1.022 145 Q CA 0.871 56.649 55.803 -0.042 0.000 0.919 145 Q CB -0.480 28.249 28.738 -0.014 0.000 1.220 145 Q HN 0.366 8.621 8.270 -0.025 0.000 0.427 146 N N 0.426 119.056 118.700 -0.117 0.000 2.291 146 N HA -0.078 4.613 4.740 -0.081 0.000 0.326 146 N C -1.477 173.910 175.510 -0.206 0.000 1.121 146 N CA 0.636 53.604 53.050 -0.135 0.000 1.320 146 N CB 1.875 40.281 38.487 -0.135 0.000 2.071 146 N HN 0.047 8.355 8.380 -0.120 0.000 0.954 147 A N 2.530 125.145 122.820 -0.343 0.000 2.535 147 A HA -0.081 3.548 4.320 -1.150 0.000 0.290 147 A C -2.397 175.025 177.584 -0.269 0.000 1.270 147 A CA 0.750 52.373 52.037 -0.689 0.000 0.937 147 A CB -0.622 17.910 19.000 -0.779 0.000 1.096 147 A HN -0.353 7.634 8.150 -0.273 0.000 0.534 148 I N 1.926 122.435 120.570 -0.102 0.000 2.582 148 I HA 0.715 4.981 4.170 -0.132 -0.175 0.292 148 I C -1.371 174.657 176.117 -0.148 0.000 1.066 148 I CA -1.124 60.102 61.300 -0.123 0.000 1.053 148 I CB 3.456 41.373 38.000 -0.137 0.000 1.241 148 I HN -0.477 7.739 8.210 0.011 0.000 0.421 149 F N 2.593 122.067 119.950 -0.793 0.000 2.594 149 F HA 0.297 4.662 4.527 -0.271 0.000 0.335 149 F C -1.657 173.479 175.800 -1.107 0.000 1.058 149 F CA -2.289 55.236 58.000 -0.791 0.000 0.981 149 F CB 2.930 41.318 39.000 -1.021 0.000 1.289 149 F HN 0.576 8.493 8.300 -0.637 0.000 0.490 150 F N -1.629 118.268 119.950 -0.087 0.000 2.612 150 F HA 0.500 5.173 4.527 -0.048 -0.174 0.332 150 F C -1.437 174.339 175.800 -0.041 0.000 1.167 150 F CA -0.953 57.015 58.000 -0.054 0.000 0.970 150 F CB 3.533 42.513 39.000 -0.034 0.000 1.234 150 F HN 0.846 9.138 8.300 0.145 0.095 0.453 151 K N 5.227 125.654 120.400 0.044 0.000 2.307 151 K HA 0.713 5.234 4.320 0.023 -0.186 0.263 151 K C -0.750 175.878 176.600 0.048 0.000 0.973 151 K CA -1.976 54.316 56.287 0.007 0.000 0.846 151 K CB 2.981 35.412 32.500 -0.116 0.000 1.100 151 K HN 0.783 8.945 8.250 0.031 0.107 0.438 152 T N 9.429 124.017 114.554 0.058 0.000 2.737 152 T HA 0.283 4.843 4.350 0.060 -0.174 0.296 152 T C -0.883 173.843 174.700 0.042 0.000 0.922 152 T CA 1.426 63.558 62.100 0.054 0.000 1.079 152 T CB -0.011 68.888 68.868 0.052 0.000 0.892 152 T HN 0.712 8.880 8.240 0.058 0.107 0.514 153 c N 5.352 123.974 118.600 0.036 0.000 2.630 153 c HA 0.641 5.231 4.570 0.034 0.000 0.346 153 c C -1.619 172.488 174.090 0.028 0.000 1.245 153 c CA -1.630 54.717 56.329 0.031 0.000 1.804 153 c CB 2.548 45.072 42.510 0.024 0.000 2.279 153 c HN 0.709 8.962 8.230 0.039 0.000 0.498 154 L N -5.763 115.475 121.223 0.026 0.000 2.327 154 L HA 0.445 4.902 4.340 0.021 -0.105 0.258 154 L C -1.789 175.093 176.870 0.020 0.000 1.024 154 L CA -2.084 52.769 54.840 0.022 0.000 0.825 154 L CB 2.141 44.213 42.059 0.022 0.000 1.386 154 L HN -0.053 8.194 8.230 0.027 0.000 0.417 155 Q N 0.671 120.482 119.800 0.017 0.000 2.330 155 Q HA -0.337 4.051 4.340 0.015 -0.039 0.279 155 Q C -1.050 174.959 176.000 0.016 0.000 1.024 155 Q CA 1.027 56.839 55.803 0.015 0.000 0.900 155 Q CB 0.602 29.348 28.738 0.013 0.000 1.221 155 Q HN 0.211 8.903 8.270 0.016 -0.412 0.396 156 A N 7.008 129.837 122.820 0.015 0.000 2.512 156 A HA 0.153 4.481 4.320 0.013 0.000 0.290 156 A C -2.779 174.813 177.584 0.013 0.000 1.041 156 A CA 0.407 52.453 52.037 0.015 0.000 0.911 156 A CB 2.230 21.242 19.000 0.019 0.000 1.407 156 A HN 0.647 8.700 8.150 0.014 0.105 0.398 157 E N 0.000 120.206 120.200 0.010 0.000 2.725 157 E HA 0.000 4.355 4.350 0.008 0.000 0.291 157 E CA 0.000 56.405 56.400 0.008 0.000 0.976 157 E CB 0.000 29.704 29.700 0.007 0.000 0.812 157 E HN 0.000 8.366 8.360 0.009 0.000 0.440