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 1x9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHTMPAHTP PAQTAPAAQK AGAQALPVTV QGATVAAVPP SIRDTAAYMT DATA SEQUENCE LTNKSDQPIK LVGAATPLAT SPMLMTTTHS GGMAGMKMVP WLTIPARGTL DATA SEQUENCE TLQRDGDHVM LMGLKRPLKV GETVNITLKA TDGRTLNVAA TVKKNIEGR 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.229 176.300 -0.118 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 G N 0.782 109.439 108.800 -0.237 0.000 2.943 2 G HA2 -0.263 3.291 3.960 -0.677 0.000 0.250 2 G HA3 -0.263 3.539 3.960 -0.263 0.000 0.250 2 G C -0.332 174.593 174.900 0.042 0.000 0.996 2 G CA -0.226 44.690 45.100 -0.308 0.000 1.248 2 G HN -0.351 8.121 8.290 0.229 -0.044 0.589 3 H N 1.566 120.641 119.070 0.008 0.000 2.537 3 H HA 0.145 4.707 4.556 0.009 0.000 0.295 3 H C 0.076 175.413 175.328 0.015 0.000 1.054 3 H CA -1.793 54.260 56.048 0.009 0.000 1.156 3 H CB 0.544 30.308 29.762 0.004 0.000 1.468 3 H HN 0.018 8.382 8.280 0.139 0.000 0.551 4 T N 2.073 116.839 114.554 0.353 0.000 2.972 4 T HA -0.184 4.281 4.350 0.192 0.000 0.245 4 T C 0.287 175.094 174.700 0.180 0.000 0.977 4 T CA 0.103 62.332 62.100 0.216 0.000 1.266 4 T CB -0.929 67.998 68.868 0.097 0.000 0.985 4 T HN -0.208 8.182 8.240 0.307 0.034 0.605 5 M N 7.522 127.065 119.600 -0.094 0.000 1.654 5 M HA 0.024 4.405 4.480 -0.165 0.000 0.107 5 M C -1.371 174.943 176.300 0.022 0.000 1.086 5 M CA 0.914 56.141 55.300 -0.122 0.000 0.505 5 M CB -1.974 30.500 32.600 -0.210 0.000 0.792 5 M HN -0.010 8.183 8.290 -0.100 0.038 0.272 6 P HA -0.364 4.051 4.420 -0.008 0.000 0.299 6 P C -1.579 175.717 177.300 -0.007 0.000 1.970 6 P CA 1.656 64.792 63.100 0.060 0.000 1.766 6 P CB -1.294 30.509 31.700 0.172 0.000 0.236 7 A N -0.551 122.123 122.820 -0.243 0.000 4.599 7 A HA -0.333 3.720 4.320 -0.444 0.000 0.336 7 A C -0.551 176.487 177.584 -0.909 0.000 1.823 7 A CA 1.800 53.559 52.037 -0.463 0.000 0.766 7 A CB -1.613 17.219 19.000 -0.281 0.000 1.419 7 A HN 0.525 8.574 8.150 -0.169 0.000 0.464 8 H N -5.321 113.713 119.070 -0.060 0.000 1.855 8 H HA 0.141 4.754 4.556 -0.031 -0.076 0.178 8 H C 1.414 176.713 175.328 -0.048 0.000 0.923 8 H CA -0.351 55.671 56.048 -0.043 0.000 0.993 8 H CB 0.735 30.479 29.762 -0.030 0.000 1.078 8 H HN -0.197 7.946 8.280 -0.229 0.000 0.349 9 T N 4.201 118.760 114.554 0.009 0.000 2.261 9 T HA -0.372 3.983 4.350 0.009 0.000 0.203 9 T C -1.027 173.672 174.700 -0.002 0.000 1.596 9 T CA 4.336 66.426 62.100 -0.016 0.000 1.039 9 T CB -1.412 67.412 68.868 -0.074 0.000 0.818 9 T HN -0.365 7.878 8.240 0.004 0.000 0.433 10 P HA -0.217 4.295 4.420 0.154 0.000 0.293 10 P C -2.253 175.064 177.300 0.029 0.000 0.864 10 P CA 1.613 64.760 63.100 0.079 0.000 0.880 10 P CB -2.061 29.684 31.700 0.075 0.000 0.975 11 P HA -0.339 4.154 4.420 0.002 -0.072 0.055 11 P C -1.441 175.854 177.300 -0.010 0.000 0.646 11 P CA 1.542 64.635 63.100 -0.012 0.000 1.019 11 P CB -1.699 29.973 31.700 -0.046 0.000 1.716 12 A N 1.961 124.782 122.820 0.002 0.000 3.282 12 A HA 0.039 4.358 4.320 -0.001 0.000 0.287 12 A C -1.251 176.337 177.584 0.006 0.000 1.366 12 A CA -0.506 51.532 52.037 0.003 0.000 1.069 12 A CB 0.116 19.119 19.000 0.005 0.000 1.109 12 A HN -0.100 7.994 8.150 0.010 0.062 0.638 13 Q N -0.831 118.972 119.800 0.006 0.000 0.711 13 Q HA -0.347 3.999 4.340 0.010 0.000 0.342 13 Q C -1.135 174.878 176.000 0.021 0.000 1.068 13 Q CA 0.332 56.142 55.803 0.012 0.000 0.397 13 Q CB -1.325 27.420 28.738 0.011 0.000 5.352 13 Q HN -0.249 7.944 8.270 0.001 0.077 0.379 14 T N -2.982 111.587 114.554 0.024 0.000 4.595 14 T HA -0.248 4.115 4.350 0.022 0.000 0.311 14 T C -1.707 173.021 174.700 0.046 0.000 1.052 14 T CA 0.703 62.820 62.100 0.028 0.000 2.205 14 T CB -0.805 68.076 68.868 0.022 0.000 1.872 14 T HN 0.141 8.392 8.240 0.020 0.000 0.961 15 A N -1.628 121.232 122.820 0.066 0.000 3.176 15 A HA 0.228 4.579 4.320 0.051 0.000 0.265 15 A C -1.818 175.808 177.584 0.071 0.000 0.936 15 A CA -1.751 50.339 52.037 0.088 0.000 1.033 15 A CB 0.511 19.647 19.000 0.226 0.000 1.158 15 A HN -0.086 8.048 8.150 0.054 0.048 0.485 16 P HA -0.366 4.164 4.420 0.030 -0.092 0.223 16 P C -0.245 177.076 177.300 0.034 0.000 0.816 16 P CA 2.119 65.238 63.100 0.032 0.000 1.074 16 P CB 0.047 31.759 31.700 0.020 0.000 0.700 17 A N -5.987 116.850 122.820 0.029 0.000 2.832 17 A HA -0.292 4.040 4.320 0.021 0.000 0.280 17 A C -1.769 175.829 177.584 0.024 0.000 1.464 17 A CA 0.471 52.521 52.037 0.023 0.000 0.804 17 A CB -1.585 17.424 19.000 0.015 0.000 1.020 17 A HN 0.079 8.244 8.150 0.025 0.000 0.563 18 A N -2.630 120.211 122.820 0.035 0.000 2.410 18 A HA 0.312 4.790 4.320 0.017 -0.149 0.289 18 A C -0.868 176.733 177.584 0.029 0.000 1.200 18 A CA -0.452 51.600 52.037 0.025 0.000 0.751 18 A CB 0.592 19.602 19.000 0.016 0.000 1.161 18 A HN -0.437 7.655 8.150 0.052 0.090 0.459 19 Q N 2.049 121.862 119.800 0.021 0.000 6.098 19 Q HA -0.232 4.117 4.340 0.015 0.000 0.299 19 Q C -0.921 175.084 176.000 0.008 0.000 2.066 19 Q CA 1.641 57.453 55.803 0.015 0.000 0.422 19 Q CB -0.605 28.143 28.738 0.017 0.000 0.176 19 Q HN 0.275 8.558 8.270 0.021 0.000 0.716 20 K N -4.376 116.028 120.400 0.006 0.000 1.520 20 K HA -0.074 4.247 4.320 0.001 0.000 0.095 20 K C -1.733 174.870 176.600 0.004 0.000 2.416 20 K CA 0.312 56.602 56.287 0.004 0.000 1.084 20 K CB 0.375 32.878 32.500 0.005 0.000 2.691 20 K HN -0.417 7.838 8.250 0.007 0.000 0.366 21 A N 0.424 123.248 122.820 0.007 0.000 2.448 21 A HA -0.057 4.266 4.320 0.006 0.000 0.239 21 A C 0.429 178.015 177.584 0.004 0.000 1.080 21 A CA 1.591 53.632 52.037 0.006 0.000 0.779 21 A CB -0.461 18.545 19.000 0.010 0.000 1.026 21 A HN -0.546 7.609 8.150 0.009 0.000 0.499 22 G N 0.263 109.065 108.800 0.003 0.000 2.268 22 G HA2 -0.390 3.571 3.960 0.000 0.000 0.240 22 G HA3 -0.390 3.569 3.960 -0.003 0.000 0.240 22 G C 0.365 175.265 174.900 -0.000 0.000 1.010 22 G CA -0.109 44.991 45.100 -0.000 0.000 0.618 22 G HN 0.278 8.570 8.290 0.004 0.000 0.516 23 A N -0.726 122.095 122.820 0.001 0.000 1.710 23 A HA -0.526 3.818 4.320 0.003 -0.023 0.225 23 A C 0.499 178.083 177.584 -0.000 0.000 0.527 23 A CA 2.281 54.318 52.037 0.001 0.000 1.123 23 A CB -1.045 17.957 19.000 0.002 0.000 1.445 23 A HN 0.253 8.184 8.150 0.002 0.220 0.714 24 Q N -2.673 117.126 119.800 -0.002 0.000 2.446 24 Q HA -0.429 3.908 4.340 -0.004 0.000 0.184 24 Q C -0.374 175.625 176.000 -0.002 0.000 2.887 24 Q CA 2.096 57.897 55.803 -0.003 0.000 0.208 24 Q CB -0.650 28.085 28.738 -0.004 0.000 0.206 24 Q HN 0.472 8.650 8.270 -0.002 0.090 0.395 25 A N -1.570 121.249 122.820 -0.001 0.000 2.544 25 A HA -0.012 4.309 4.320 0.001 0.000 0.300 25 A C -2.376 175.208 177.584 0.001 0.000 0.963 25 A CA 0.112 52.149 52.037 -0.000 0.000 0.771 25 A CB 1.914 20.913 19.000 -0.001 0.000 1.125 25 A HN -0.421 7.656 8.150 -0.001 0.073 0.377 26 L N 2.279 123.504 121.223 0.002 0.000 2.272 26 L HA 0.578 4.919 4.340 0.002 0.000 0.289 26 L C -2.024 174.848 176.870 0.003 0.000 1.032 26 L CA -3.286 51.556 54.840 0.003 0.000 0.810 26 L CB 2.648 44.710 42.059 0.005 0.000 1.205 26 L HN 0.114 8.346 8.230 0.003 0.000 0.422 27 P HA -0.020 4.400 4.420 0.000 0.000 0.263 27 P C -0.242 177.061 177.300 0.005 0.000 1.195 27 P CA -0.248 62.853 63.100 0.002 0.000 0.762 27 P CB 0.179 31.879 31.700 -0.001 0.000 0.799 28 V N -2.588 117.330 119.914 0.007 0.000 2.743 28 V HA 0.066 4.193 4.120 0.011 0.000 0.356 28 V C -0.925 175.178 176.094 0.015 0.000 1.594 28 V CA -0.164 62.143 62.300 0.011 0.000 1.652 28 V CB -1.843 29.988 31.823 0.013 0.000 1.389 28 V HN 0.226 8.419 8.190 0.005 0.000 0.514 29 T N 1.475 116.037 114.554 0.014 0.000 4.341 29 T HA 0.176 4.539 4.350 0.021 0.000 0.215 29 T C -0.713 173.997 174.700 0.016 0.000 0.947 29 T CA -0.286 61.824 62.100 0.018 0.000 1.470 29 T CB 0.742 69.621 68.868 0.018 0.000 0.786 29 T HN 0.168 8.322 8.240 0.012 0.093 0.603 30 V N 5.537 125.460 119.914 0.015 0.000 1.984 30 V HA -0.017 4.110 4.120 0.013 0.000 0.272 30 V C -1.833 174.271 176.094 0.017 0.000 1.706 30 V CA -0.335 61.974 62.300 0.014 0.000 1.644 30 V CB -1.023 30.807 31.823 0.012 0.000 1.509 30 V HN 0.246 8.445 8.190 0.015 0.000 0.511 31 Q N 5.344 125.156 119.800 0.019 0.000 2.394 31 Q HA 0.260 4.614 4.340 0.023 0.000 0.273 31 Q C -0.798 175.216 176.000 0.023 0.000 1.089 31 Q CA -1.049 54.768 55.803 0.024 0.000 0.812 31 Q CB 3.276 32.032 28.738 0.029 0.000 1.353 31 Q HN -0.238 7.964 8.270 0.019 0.079 0.438 32 G N 2.633 111.447 108.800 0.024 0.000 2.741 32 G HA2 0.146 4.118 3.960 0.020 0.000 0.336 32 G HA3 0.146 4.117 3.960 0.019 0.000 0.336 32 G C -1.176 173.742 174.900 0.030 0.000 1.022 32 G CA -0.983 44.131 45.100 0.023 0.000 1.193 32 G HN 0.152 8.457 8.290 0.026 0.000 0.455 33 A N 5.460 128.301 122.820 0.034 0.000 2.561 33 A HA -0.170 4.185 4.320 0.058 0.000 0.234 33 A C -0.845 176.764 177.584 0.043 0.000 1.055 33 A CA 0.581 52.646 52.037 0.047 0.000 0.756 33 A CB 0.494 19.522 19.000 0.046 0.000 0.986 33 A HN 0.079 8.247 8.150 0.030 0.000 0.505 34 T N -0.865 113.725 114.554 0.060 0.000 2.893 34 T HA 0.758 5.365 4.350 0.019 -0.245 0.291 34 T C -1.308 173.430 174.700 0.064 0.000 1.028 34 T CA -2.101 60.022 62.100 0.037 0.000 0.995 34 T CB 2.661 71.533 68.868 0.006 0.000 1.051 34 T HN -0.251 8.043 8.240 0.089 0.000 0.470 35 V N 3.214 123.144 119.914 0.028 0.000 2.656 35 V HA 0.319 4.658 4.120 0.119 -0.148 0.307 35 V C -1.750 174.333 176.094 -0.018 0.000 1.051 35 V CA -2.020 60.309 62.300 0.049 0.000 0.893 35 V CB 3.919 35.770 31.823 0.047 0.000 0.999 35 V HN 0.945 9.032 8.190 -0.002 0.102 0.426 36 A N 5.565 128.381 122.820 -0.007 0.000 2.350 36 A HA 0.300 4.589 4.320 -0.187 -0.082 0.293 36 A C -0.820 176.744 177.584 -0.034 0.000 1.231 36 A CA -1.666 50.315 52.037 -0.093 0.000 0.883 36 A CB 0.309 19.254 19.000 -0.092 0.000 1.133 36 A HN 0.171 8.383 8.150 0.102 0.000 0.533 37 A N 5.525 128.315 122.820 -0.050 0.000 2.565 37 A HA -0.135 4.176 4.320 -0.014 0.000 0.237 37 A C -0.664 176.907 177.584 -0.021 0.000 1.053 37 A CA -0.092 51.928 52.037 -0.028 0.000 0.755 37 A CB 0.546 19.526 19.000 -0.034 0.000 0.980 37 A HN -0.008 8.059 8.150 -0.077 0.037 0.506 38 V N 3.510 123.421 119.914 -0.006 0.000 3.102 38 V HA -0.376 3.751 4.120 0.011 0.000 0.285 38 V C -1.362 174.733 176.094 0.001 0.000 1.168 38 V CA 1.173 63.474 62.300 0.003 0.000 1.284 38 V CB -0.658 31.166 31.823 0.003 0.000 0.783 38 V HN 0.271 8.460 8.190 -0.003 0.000 0.425 39 P HA 0.270 4.858 4.420 0.009 -0.163 0.270 39 P C -1.074 176.233 177.300 0.011 0.000 1.223 39 P CA -1.304 61.806 63.100 0.017 0.000 0.785 39 P CB -0.027 31.695 31.700 0.037 0.000 0.923 40 P HA 0.029 4.452 4.420 0.005 0.000 0.232 40 P C -1.255 176.051 177.300 0.010 0.000 1.738 40 P CA -0.167 62.938 63.100 0.007 0.000 0.948 40 P CB -1.462 30.241 31.700 0.005 0.000 1.943 41 S N 0.703 116.410 115.700 0.012 0.000 2.586 41 S HA 0.024 4.500 4.470 0.011 0.000 0.218 41 S C -0.695 173.913 174.600 0.014 0.000 0.761 41 S CA 0.199 58.407 58.200 0.013 0.000 0.999 41 S CB 0.890 64.098 63.200 0.014 0.000 1.634 41 S HN 0.200 8.434 8.310 0.013 0.084 0.482 42 I N -1.382 119.196 120.570 0.013 0.000 9.215 42 I HA -0.378 3.799 4.170 0.011 0.000 0.130 42 I C -0.624 175.502 176.117 0.016 0.000 1.870 42 I CA 0.549 61.857 61.300 0.013 0.000 2.039 42 I CB -0.286 37.722 38.000 0.013 0.000 3.977 42 I HN -0.222 7.995 8.210 0.011 0.000 0.170 43 R N 0.574 121.083 120.500 0.015 0.000 2.133 43 R HA -0.352 3.997 4.340 0.015 0.000 0.247 43 R C -0.066 176.248 176.300 0.023 0.000 1.151 43 R CA 2.013 58.123 56.100 0.017 0.000 0.971 43 R CB -0.054 30.255 30.300 0.015 0.000 0.866 43 R HN 0.226 8.504 8.270 0.013 0.000 0.447 44 D N -1.599 118.817 120.400 0.026 0.000 2.419 44 D HA -0.229 4.432 4.640 0.035 0.000 0.236 44 D C -0.194 176.130 176.300 0.040 0.000 1.165 44 D CA 0.413 54.434 54.000 0.034 0.000 0.882 44 D CB 0.167 40.986 40.800 0.033 0.000 1.201 44 D HN -0.176 8.174 8.370 0.023 0.033 0.443 45 T N -1.340 113.245 114.554 0.052 0.000 2.653 45 T HA 0.187 4.578 4.350 0.069 0.000 0.306 45 T C -2.597 172.154 174.700 0.085 0.000 1.426 45 T CA -1.263 60.879 62.100 0.070 0.000 1.008 45 T CB 1.463 70.372 68.868 0.068 0.000 1.692 45 T HN -0.491 7.782 8.240 0.055 0.000 0.483 46 A N -1.662 121.231 122.820 0.122 0.000 2.594 46 A HA 0.672 5.282 4.320 0.124 -0.216 0.291 46 A C -2.531 175.175 177.584 0.204 0.000 1.105 46 A CA -0.919 51.190 52.037 0.119 0.000 0.694 46 A CB 3.470 22.444 19.000 -0.043 0.000 1.291 46 A HN 0.083 8.333 8.150 0.167 0.000 0.410 47 A N -0.963 121.958 122.820 0.169 0.000 2.340 47 A HA 0.594 5.197 4.320 0.232 -0.143 0.268 47 A C -1.207 176.523 177.584 0.244 0.000 1.100 47 A CA -1.327 50.834 52.037 0.205 0.000 0.803 47 A CB 1.498 20.577 19.000 0.131 0.000 1.043 47 A HN 0.130 8.364 8.150 0.140 0.000 0.488 48 Y N 1.128 121.438 120.300 0.017 0.000 2.447 48 Y HA 0.594 5.354 4.550 0.012 -0.202 0.325 48 Y C -0.990 174.920 175.900 0.017 0.000 0.976 48 Y CA -1.228 56.878 58.100 0.010 0.000 1.280 48 Y CB 1.281 39.738 38.460 -0.004 0.000 1.104 48 Y HN 0.461 8.829 8.280 0.326 0.108 0.486 49 M N 0.612 120.297 119.600 0.141 0.000 3.517 49 M HA 0.511 5.047 4.480 0.094 0.000 0.293 49 M C -2.398 173.941 176.300 0.065 0.000 1.404 49 M CA 0.125 55.482 55.300 0.093 0.000 0.837 49 M CB 3.707 36.356 32.600 0.081 0.000 1.756 49 M HN 0.788 9.139 8.290 0.101 0.000 0.474 50 T N 0.810 115.394 114.554 0.051 0.000 3.071 50 T HA 0.324 4.827 4.350 0.039 -0.130 0.311 50 T C -1.380 173.341 174.700 0.035 0.000 1.042 50 T CA -0.166 61.958 62.100 0.040 0.000 1.028 50 T CB 2.052 70.941 68.868 0.035 0.000 1.068 50 T HN -0.079 8.190 8.240 0.049 0.000 0.451 51 L N 7.181 128.424 121.223 0.034 0.000 2.331 51 L HA 0.160 4.519 4.340 0.030 0.000 0.278 51 L C -1.473 175.413 176.870 0.027 0.000 1.106 51 L CA -0.258 54.601 54.840 0.031 0.000 0.824 51 L CB 1.729 43.808 42.059 0.034 0.000 1.142 51 L HN 0.812 9.062 8.230 0.034 0.000 0.443 52 T N 5.971 120.539 114.554 0.023 0.000 3.150 52 T HA 0.055 4.417 4.350 0.020 0.000 0.383 52 T C -1.754 172.957 174.700 0.018 0.000 1.313 52 T CA -1.082 61.030 62.100 0.020 0.000 1.235 52 T CB -0.169 68.711 68.868 0.019 0.000 1.088 52 T HN 0.007 8.261 8.240 0.023 0.000 0.556 53 N N 5.251 123.962 118.700 0.018 0.000 2.470 53 N HA -0.138 4.611 4.740 0.016 0.000 0.268 53 N C -0.859 174.659 175.510 0.013 0.000 1.136 53 N CA 0.374 53.434 53.050 0.016 0.000 0.961 53 N CB 0.833 39.331 38.487 0.018 0.000 1.067 53 N HN 0.045 8.332 8.380 0.020 0.105 0.468 54 K N 4.113 124.519 120.400 0.011 0.000 3.301 54 K HA 0.333 4.659 4.320 0.010 0.000 0.170 54 K C -1.809 174.796 176.600 0.008 0.000 1.061 54 K CA -0.440 55.853 56.287 0.009 0.000 0.807 54 K CB -0.343 32.163 32.500 0.009 0.000 0.889 54 K HN 0.236 8.493 8.250 0.011 0.000 0.564 55 S N -0.490 115.215 115.700 0.008 0.000 2.961 55 S HA 0.111 4.584 4.470 0.005 0.000 0.253 55 S C -1.329 173.275 174.600 0.007 0.000 1.029 55 S CA 0.967 59.170 58.200 0.006 0.000 1.087 55 S CB 2.569 65.772 63.200 0.005 0.000 0.932 55 S HN 0.250 8.751 8.310 0.010 -0.186 0.418 56 D N 1.372 121.777 120.400 0.010 0.000 2.872 56 D HA -0.362 4.286 4.640 0.013 0.000 0.248 56 D C -1.708 174.598 176.300 0.010 0.000 1.104 56 D CA 1.658 55.664 54.000 0.011 0.000 0.784 56 D CB -1.497 39.309 40.800 0.010 0.000 1.036 56 D HN 0.054 8.849 8.370 0.011 -0.418 0.426 57 Q N -2.315 117.492 119.800 0.011 0.000 2.451 57 Q HA 0.490 4.836 4.340 0.010 0.000 0.281 57 Q C -2.060 173.949 176.000 0.016 0.000 1.099 57 Q CA -2.996 52.813 55.803 0.011 0.000 0.806 57 Q CB 3.277 32.018 28.738 0.005 0.000 1.419 57 Q HN -0.332 7.945 8.270 0.013 0.000 0.427 58 P HA 0.131 4.751 4.420 0.037 -0.178 0.244 58 P C -1.783 175.534 177.300 0.028 0.000 1.769 58 P CA -0.337 62.781 63.100 0.030 0.000 1.102 58 P CB -0.963 30.757 31.700 0.033 0.000 1.937 59 I N 4.333 124.919 120.570 0.026 0.000 2.581 59 I HA -0.050 4.429 4.170 -0.010 -0.315 0.288 59 I C -0.976 175.159 176.117 0.031 0.000 1.047 59 I CA -0.730 60.577 61.300 0.010 0.000 1.374 59 I CB 1.960 39.964 38.000 0.006 0.000 1.423 59 I HN -0.049 8.147 8.210 0.030 0.032 0.549 60 K N 6.188 126.571 120.400 -0.029 0.000 2.621 60 K HA 0.408 4.795 4.320 0.111 0.000 0.233 60 K C -2.302 174.191 176.600 -0.177 0.000 0.972 60 K CA -1.933 54.311 56.287 -0.072 0.000 0.988 60 K CB 1.221 33.600 32.500 -0.202 0.000 1.187 60 K HN 0.965 9.616 8.250 -0.072 -0.444 0.471 61 L N 6.233 127.439 121.223 -0.028 0.000 2.313 61 L HA 0.332 4.636 4.340 -0.061 0.000 0.282 61 L C -2.279 174.587 176.870 -0.006 0.000 1.092 61 L CA 0.144 54.972 54.840 -0.021 0.000 0.831 61 L CB 0.203 42.285 42.059 0.037 0.000 1.159 61 L HN 0.073 8.354 8.230 0.086 0.000 0.442 62 V N 6.400 126.270 119.914 -0.073 0.000 2.719 62 V HA 0.226 4.417 4.120 0.119 0.000 0.330 62 V C -1.876 174.215 176.094 -0.005 0.000 1.224 62 V CA -0.650 61.645 62.300 -0.009 0.000 1.314 62 V CB 0.677 32.407 31.823 -0.157 0.000 1.416 62 V HN 0.167 8.187 8.190 -0.099 0.110 0.651 63 G N 1.413 110.220 108.800 0.012 0.000 2.732 63 G HA2 0.102 4.077 3.960 0.024 0.000 0.296 63 G HA3 0.102 4.105 3.960 -0.001 -0.043 0.296 63 G C -2.402 172.513 174.900 0.025 0.000 1.448 63 G CA 0.180 45.289 45.100 0.014 0.000 0.911 63 G HN -0.468 7.835 8.290 0.023 0.000 0.528 64 A N 0.069 122.906 122.820 0.029 0.000 3.455 64 A HA 0.188 4.525 4.320 0.028 0.000 0.225 64 A C -2.333 175.268 177.584 0.029 0.000 1.052 64 A CA -0.353 51.703 52.037 0.032 0.000 1.005 64 A CB 0.434 19.460 19.000 0.043 0.000 1.318 64 A HN 0.283 8.450 8.150 0.028 0.000 0.639 65 A N 1.053 123.885 122.820 0.021 0.000 2.327 65 A HA 0.210 4.542 4.320 0.021 0.000 0.283 65 A C -1.880 175.715 177.584 0.018 0.000 1.127 65 A CA -0.326 51.721 52.037 0.018 0.000 0.810 65 A CB 2.010 21.017 19.000 0.012 0.000 1.066 65 A HN 0.333 8.493 8.150 0.017 0.000 0.492 66 T N 0.413 114.977 114.554 0.018 0.000 2.977 66 T HA 0.353 4.712 4.350 0.014 0.000 0.345 66 T C -2.214 172.495 174.700 0.015 0.000 1.562 66 T CA -1.961 60.149 62.100 0.017 0.000 1.090 66 T CB 2.308 71.189 68.868 0.021 0.000 1.383 66 T HN 0.324 8.575 8.240 0.018 0.000 0.484 67 P HA 0.231 4.658 4.420 0.012 0.000 0.237 67 P C -2.187 175.121 177.300 0.013 0.000 1.723 67 P CA 0.201 63.308 63.100 0.012 0.000 0.882 67 P CB -1.176 30.529 31.700 0.009 0.000 1.810 68 L N -1.727 119.506 121.223 0.016 0.000 3.112 68 L HA 0.284 4.633 4.340 0.015 0.000 0.166 68 L C -1.418 175.464 176.870 0.020 0.000 1.170 68 L CA 0.046 54.897 54.840 0.018 0.000 0.854 68 L CB 1.295 43.367 42.059 0.022 0.000 1.424 68 L HN -0.078 8.053 8.230 0.018 0.110 0.542 69 A N -5.105 117.730 122.820 0.025 0.000 2.325 69 A HA 0.398 4.853 4.320 0.025 -0.119 0.333 69 A C 0.769 178.368 177.584 0.024 0.000 1.155 69 A CA -1.234 50.819 52.037 0.027 0.000 0.814 69 A CB 1.938 20.959 19.000 0.035 0.000 1.206 69 A HN -0.370 7.796 8.150 0.026 0.000 0.482 70 T N 5.345 119.913 114.554 0.023 0.000 2.937 70 T HA -0.097 4.264 4.350 0.018 0.000 0.260 70 T C 0.684 175.398 174.700 0.023 0.000 1.051 70 T CA 2.881 64.993 62.100 0.020 0.000 1.141 70 T CB 0.363 69.242 68.868 0.018 0.000 0.879 70 T HN 0.720 8.841 8.240 0.023 0.132 0.459 71 S N 1.501 117.217 115.700 0.026 0.000 2.150 71 S HA 0.440 4.926 4.470 0.027 0.000 0.171 71 S C -2.390 172.231 174.600 0.035 0.000 1.620 71 S CA -3.045 55.172 58.200 0.028 0.000 1.190 71 S CB 0.975 64.191 63.200 0.026 0.000 1.102 71 S HN 0.028 8.355 8.310 0.028 0.000 0.464 72 P HA 0.171 4.764 4.420 0.049 -0.144 0.277 72 P C -1.309 176.016 177.300 0.043 0.000 1.354 72 P CA -0.288 62.838 63.100 0.043 0.000 0.891 72 P CB -0.734 30.990 31.700 0.040 0.000 1.058 73 M N 5.825 125.450 119.600 0.043 0.000 2.205 73 M HA 0.260 4.761 4.480 0.034 0.000 0.344 73 M C -1.175 175.135 176.300 0.017 0.000 1.085 73 M CA -0.901 54.417 55.300 0.031 0.000 1.001 73 M CB 3.245 35.860 32.600 0.025 0.000 1.626 73 M HN 0.734 8.956 8.290 0.049 0.097 0.442 74 L N 3.352 124.581 121.223 0.010 0.000 2.371 74 L HA 0.074 4.402 4.340 -0.020 0.000 0.272 74 L C -1.058 175.747 176.870 -0.108 0.000 1.124 74 L CA 0.213 55.041 54.840 -0.019 0.000 0.816 74 L CB 0.868 42.954 42.059 0.046 0.000 1.129 74 L HN 0.472 8.719 8.230 0.029 0.000 0.448 75 M N 1.289 120.752 119.600 -0.229 0.000 2.520 75 M HA 0.537 5.028 4.480 -0.240 -0.155 0.283 75 M C -1.972 174.098 176.300 -0.384 0.000 1.237 75 M CA -0.388 54.686 55.300 -0.377 0.000 0.885 75 M CB 5.039 37.251 32.600 -0.646 0.000 1.727 75 M HN 0.780 8.937 8.290 -0.222 0.000 0.468 76 T N 2.848 117.246 114.554 -0.260 0.000 3.509 76 T HA 0.272 4.666 4.350 -0.119 -0.116 0.330 76 T C -2.365 172.299 174.700 -0.060 0.000 0.851 76 T CA 0.797 62.816 62.100 -0.134 0.000 1.057 76 T CB 0.841 69.646 68.868 -0.104 0.000 1.023 76 T HN 0.325 8.432 8.240 -0.221 0.000 0.470 77 T N 10.564 125.112 114.554 -0.009 0.000 3.732 77 T HA 0.258 4.803 4.350 0.068 -0.154 0.234 77 T C -1.744 172.988 174.700 0.053 0.000 1.146 77 T CA -0.797 61.329 62.100 0.044 0.000 1.454 77 T CB -0.240 68.654 68.868 0.043 0.000 0.910 77 T HN 0.390 8.738 8.240 -0.005 -0.111 0.640 78 T N 3.999 118.601 114.554 0.079 0.000 3.071 78 T HA 0.345 4.675 4.350 -0.033 0.000 0.311 78 T C -1.345 173.449 174.700 0.156 0.000 1.042 78 T CA -0.607 61.526 62.100 0.054 0.000 1.028 78 T CB 3.756 72.633 68.868 0.016 0.000 1.068 78 T HN 0.199 8.490 8.240 0.085 0.000 0.451 79 H N 8.290 127.355 119.070 -0.009 0.000 3.268 79 H HA -0.076 4.471 4.556 -0.014 0.000 0.213 79 H C -0.564 174.760 175.328 -0.007 0.000 1.858 79 H CA 1.442 57.484 56.048 -0.010 0.000 1.386 79 H CB -1.382 28.375 29.762 -0.009 0.000 1.734 79 H HN 0.558 8.815 8.280 -0.038 0.000 0.612 80 S N 0.473 116.234 115.700 0.102 0.000 2.081 80 S HA -0.029 4.470 4.470 0.047 0.000 0.143 80 S C -0.285 174.339 174.600 0.040 0.000 0.663 80 S CA 1.075 59.309 58.200 0.056 0.000 1.716 80 S CB 0.689 63.916 63.200 0.045 0.000 1.038 80 S HN 0.382 8.693 8.310 0.102 0.060 0.444 81 G N 0.372 109.197 108.800 0.042 0.000 2.624 81 G HA2 0.204 4.181 3.960 0.027 0.000 0.217 81 G HA3 0.204 4.301 3.960 0.026 -0.121 0.217 81 G C 0.231 175.143 174.900 0.020 0.000 1.506 81 G CA -0.491 44.626 45.100 0.029 0.000 1.072 81 G HN -0.496 7.693 8.290 0.057 0.135 0.568 82 G N -0.260 108.543 108.800 0.006 0.000 2.459 82 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.217 82 G HA3 -0.231 3.709 3.960 -0.034 0.000 0.217 82 G C -0.598 174.284 174.900 -0.031 0.000 1.183 82 G CA 1.209 46.299 45.100 -0.016 0.000 0.776 82 G HN 0.323 9.017 8.290 0.004 -0.401 0.552 83 M N -3.605 115.980 119.600 -0.025 0.000 3.782 83 M HA 0.183 4.636 4.480 -0.046 0.000 0.341 83 M C -2.630 173.679 176.300 0.016 0.000 1.544 83 M CA -0.814 54.464 55.300 -0.037 0.000 0.892 83 M CB 2.799 35.352 32.600 -0.079 0.000 2.101 83 M HN -0.079 8.202 8.290 -0.016 0.000 0.498 84 A N -0.309 122.508 122.820 -0.004 0.000 2.812 84 A HA 0.375 4.822 4.320 0.212 0.000 0.294 84 A C -1.215 176.389 177.584 0.034 0.000 1.014 84 A CA -0.486 51.593 52.037 0.069 0.000 1.024 84 A CB 0.018 18.949 19.000 -0.115 0.000 1.162 84 A HN 0.304 8.424 8.150 -0.051 0.000 0.511 85 G N -0.637 108.163 108.800 0.001 0.000 2.738 85 G HA2 0.234 4.192 3.960 -0.004 0.000 0.281 85 G HA3 0.234 4.169 3.960 -0.041 0.000 0.281 85 G C -1.055 173.824 174.900 -0.036 0.000 1.527 85 G CA 0.024 45.112 45.100 -0.020 0.000 1.132 85 G HN 0.272 8.459 8.290 -0.009 0.098 0.569 86 M N 4.748 124.340 119.600 -0.013 0.000 3.709 86 M HA 0.039 4.482 4.480 -0.061 0.000 0.197 86 M C -1.091 175.194 176.300 -0.025 0.000 1.511 86 M CA -0.872 54.419 55.300 -0.015 0.000 1.688 86 M CB -2.264 30.365 32.600 0.048 0.000 1.109 86 M HN 0.251 8.545 8.290 0.007 0.000 0.561 87 K N 0.464 120.830 120.400 -0.057 0.000 2.433 87 K HA 0.312 4.614 4.320 -0.029 0.000 0.252 87 K C -1.571 174.987 176.600 -0.069 0.000 1.015 87 K CA -1.868 54.389 56.287 -0.049 0.000 0.860 87 K CB 2.389 34.861 32.500 -0.047 0.000 1.359 87 K HN 0.388 8.519 8.250 -0.081 0.070 0.452 88 M N 1.899 121.469 119.600 -0.050 0.000 3.254 88 M HA -0.023 4.565 4.480 -0.050 -0.137 0.257 88 M C -0.082 176.180 176.300 -0.063 0.000 1.490 88 M CA 0.092 55.364 55.300 -0.046 0.000 1.620 88 M CB -1.584 31.004 32.600 -0.021 0.000 1.157 88 M HN 0.283 8.551 8.290 -0.036 0.000 0.541 89 V N -0.705 119.152 119.914 -0.096 0.000 3.237 89 V HA 0.144 4.177 4.120 -0.144 0.000 0.305 89 V C -0.183 175.827 176.094 -0.140 0.000 1.096 89 V CA -1.973 60.240 62.300 -0.145 0.000 1.130 89 V CB -0.548 31.160 31.823 -0.191 0.000 1.048 89 V HN -0.089 7.999 8.190 -0.102 0.041 0.484 90 P HA -0.216 4.174 4.420 -0.050 0.000 0.218 90 P C -1.303 176.007 177.300 0.016 0.000 1.165 90 P CA 1.888 64.822 63.100 -0.276 0.000 0.922 90 P CB 0.286 31.429 31.700 -0.929 0.000 0.794 91 W N -7.194 114.091 121.300 -0.026 0.000 2.839 91 W HA -0.027 4.614 4.660 -0.031 0.000 0.435 91 W C -2.220 174.281 176.519 -0.030 0.000 0.839 91 W CA -0.694 56.635 57.345 -0.027 0.000 1.084 91 W CB 0.474 29.924 29.460 -0.018 0.000 1.463 91 W HN -0.904 6.948 8.180 -0.548 0.000 0.587 92 L N -0.574 120.751 121.223 0.170 0.000 2.372 92 L HA 0.600 4.876 4.340 -0.108 0.000 0.273 92 L C -0.874 176.179 176.870 0.305 0.000 0.989 92 L CA -0.717 54.170 54.840 0.079 0.000 0.841 92 L CB 1.563 43.643 42.059 0.034 0.000 1.225 92 L HN 0.008 8.504 8.230 0.443 0.000 0.414 93 T N 5.583 120.305 114.554 0.279 0.000 2.851 93 T HA 0.065 4.748 4.350 0.343 -0.127 0.298 93 T C 0.144 174.927 174.700 0.139 0.000 0.977 93 T CA 1.671 63.950 62.100 0.300 0.000 1.126 93 T CB 0.387 69.446 68.868 0.317 0.000 0.916 93 T HN 0.364 8.653 8.240 0.082 0.000 0.529 94 I N 1.004 121.640 120.570 0.109 0.000 2.307 94 I HA 0.575 4.779 4.170 0.057 0.000 0.287 94 I C -2.052 174.097 176.117 0.054 0.000 1.054 94 I CA -3.707 57.632 61.300 0.066 0.000 1.218 94 I CB 0.064 38.097 38.000 0.055 0.000 1.398 94 I HN 0.931 9.212 8.210 0.117 0.000 0.475 95 P HA 0.049 4.495 4.420 0.044 0.000 0.225 95 P C -1.069 176.248 177.300 0.028 0.000 1.813 95 P CA -0.732 62.391 63.100 0.038 0.000 1.013 95 P CB -1.849 29.870 31.700 0.032 0.000 1.961 96 A N 2.210 125.046 122.820 0.026 0.000 6.890 96 A HA -0.540 3.949 4.320 0.020 -0.158 0.242 96 A C -0.474 177.123 177.584 0.022 0.000 2.184 96 A CA 0.985 53.034 52.037 0.021 0.000 0.705 96 A CB -0.362 18.648 19.000 0.016 0.000 0.983 96 A HN 0.026 8.099 8.150 0.030 0.095 0.384 97 R N -4.675 115.836 120.500 0.019 0.000 3.569 97 R HA -0.458 3.893 4.340 0.017 0.000 0.260 97 R C 0.875 177.188 176.300 0.022 0.000 1.078 97 R CA 0.718 56.829 56.100 0.018 0.000 0.716 97 R CB -2.703 27.607 30.300 0.017 0.000 1.088 97 R HN 0.060 8.739 8.270 0.016 -0.400 0.473 98 G N -1.771 107.044 108.800 0.025 0.000 2.764 98 G HA2 -0.098 3.880 3.960 0.030 0.000 0.278 98 G HA3 -0.098 3.880 3.960 0.030 0.000 0.278 98 G C -0.907 174.008 174.900 0.025 0.000 0.686 98 G CA 0.123 45.240 45.100 0.028 0.000 2.105 98 G HN 0.169 8.380 8.290 0.025 0.094 0.562 99 T N 4.188 118.756 114.554 0.023 0.000 3.278 99 T HA 0.369 4.940 4.350 0.022 -0.208 0.246 99 T C -0.469 174.244 174.700 0.023 0.000 1.281 99 T CA -0.777 61.336 62.100 0.022 0.000 1.281 99 T CB -0.274 68.605 68.868 0.019 0.000 1.064 99 T HN 0.153 8.357 8.240 0.023 0.050 0.628 100 L N -1.779 119.459 121.223 0.025 0.000 2.334 100 L HA 0.564 4.917 4.340 0.023 0.000 0.270 100 L C -1.952 174.933 176.870 0.026 0.000 1.018 100 L CA -2.318 52.538 54.840 0.025 0.000 0.811 100 L CB 2.920 44.995 42.059 0.027 0.000 1.271 100 L HN -0.680 7.516 8.230 0.027 0.051 0.443 101 T N 2.658 117.226 114.554 0.023 0.000 2.791 101 T HA 0.259 4.732 4.350 0.029 -0.106 0.288 101 T C -0.658 174.054 174.700 0.020 0.000 0.999 101 T CA 0.295 62.408 62.100 0.022 0.000 0.952 101 T CB 0.625 69.503 68.868 0.017 0.000 0.938 101 T HN 0.264 8.517 8.240 0.020 0.000 0.444 102 L N 8.248 129.487 121.223 0.027 0.000 2.342 102 L HA 0.117 4.581 4.340 0.053 -0.093 0.285 102 L C -1.324 175.518 176.870 -0.047 0.000 1.095 102 L CA 0.195 55.055 54.840 0.032 0.000 0.843 102 L CB -0.605 41.488 42.059 0.058 0.000 1.201 102 L HN 0.799 8.941 8.230 0.036 0.109 0.445 103 Q N 3.479 123.209 119.800 -0.117 0.000 2.456 103 Q HA 0.505 4.466 4.340 -0.632 0.000 0.283 103 Q C -0.677 175.010 176.000 -0.521 0.000 1.084 103 Q CA -1.912 53.665 55.803 -0.376 0.000 0.801 103 Q CB 3.146 31.753 28.738 -0.218 0.000 1.434 103 Q HN 1.003 9.264 8.270 -0.014 0.000 0.419 104 R N 0.635 120.629 120.500 -0.842 0.000 2.119 104 R HA -0.307 3.428 4.340 -1.008 0.000 0.246 104 R C -1.191 174.662 176.300 -0.745 0.000 1.146 104 R CA 3.266 58.862 56.100 -0.840 0.000 0.962 104 R CB -0.402 29.567 30.300 -0.551 0.000 0.863 104 R HN 0.561 8.141 8.270 -1.150 0.000 0.442 105 D N -3.135 117.055 120.400 -0.349 0.000 2.938 105 D HA 0.053 4.683 4.640 -0.017 0.000 0.369 105 D C -1.338 174.951 176.300 -0.017 0.000 1.301 105 D CA -0.515 53.417 54.000 -0.114 0.000 0.805 105 D CB -0.744 40.010 40.800 -0.077 0.000 1.161 105 D HN -0.538 7.636 8.370 -0.300 0.016 0.474 106 G N -0.848 107.982 108.800 0.049 0.000 4.574 106 G HA2 0.018 4.198 3.960 0.040 0.000 0.236 106 G HA3 0.018 3.973 3.960 -0.009 0.000 0.236 106 G C -1.857 173.099 174.900 0.094 0.000 1.733 106 G CA 0.135 45.262 45.100 0.044 0.000 0.605 106 G HN 0.025 8.278 8.290 0.077 0.083 0.352 107 D N 1.612 122.108 120.400 0.160 0.000 10.695 107 D HA -0.334 4.391 4.640 -0.089 -0.139 0.330 107 D C -2.501 173.888 176.300 0.149 0.000 3.085 107 D CA 1.521 55.554 54.000 0.055 0.000 2.708 107 D CB -0.025 40.785 40.800 0.015 0.000 1.181 107 D HN -0.216 8.289 8.370 0.192 -0.019 0.923 108 H N -1.838 117.208 119.070 -0.039 0.000 2.831 108 H HA 0.341 4.873 4.556 -0.040 0.000 0.263 108 H C -3.215 172.105 175.328 -0.012 0.000 1.457 108 H CA -0.797 55.224 56.048 -0.045 0.000 1.130 108 H CB 1.219 30.923 29.762 -0.098 0.000 1.789 108 H HN 0.780 8.804 8.280 -0.254 0.103 0.511 109 V N -0.345 119.659 119.914 0.150 0.000 2.384 109 V HA 0.251 4.513 4.120 0.034 -0.121 0.287 109 V C -0.832 175.383 176.094 0.202 0.000 1.020 109 V CA -1.159 61.204 62.300 0.106 0.000 0.850 109 V CB 1.934 33.807 31.823 0.084 0.000 0.987 109 V HN 0.506 8.819 8.190 0.205 0.000 0.436 110 M N 7.837 127.552 119.600 0.192 0.000 2.264 110 M HA 0.164 4.898 4.480 0.187 -0.142 0.340 110 M C -0.835 175.525 176.300 0.099 0.000 1.420 110 M CA -0.457 54.946 55.300 0.170 0.000 1.254 110 M CB -0.308 32.385 32.600 0.154 0.000 1.575 110 M HN 0.987 9.240 8.290 0.097 0.095 0.452 111 L N 5.388 126.666 121.223 0.092 0.000 2.376 111 L HA 0.061 4.437 4.340 0.060 0.000 0.250 111 L C -0.866 176.038 176.870 0.058 0.000 1.335 111 L CA -0.873 54.008 54.840 0.068 0.000 1.214 111 L CB -1.965 40.135 42.059 0.069 0.000 1.395 111 L HN 0.316 8.610 8.230 0.107 0.000 0.424 112 M N 3.212 122.844 119.600 0.052 0.000 2.255 112 M HA 0.113 4.620 4.480 0.045 0.000 0.336 112 M C 0.053 176.374 176.300 0.034 0.000 1.135 112 M CA 0.589 55.916 55.300 0.044 0.000 1.145 112 M CB 2.136 34.761 32.600 0.043 0.000 1.473 112 M HN -0.232 8.053 8.290 0.054 0.037 0.462 113 G N 2.056 110.873 108.800 0.029 0.000 2.417 113 G HA2 -0.370 3.602 3.960 0.021 0.000 0.291 113 G HA3 -0.370 3.603 3.960 0.022 0.000 0.291 113 G C -1.283 173.630 174.900 0.022 0.000 1.094 113 G CA -0.242 44.872 45.100 0.023 0.000 1.146 113 G HN 0.327 8.635 8.290 0.030 0.000 0.519 114 L N -0.661 120.575 121.223 0.022 0.000 2.601 114 L HA -0.365 4.107 4.340 0.022 -0.119 0.277 114 L C 0.628 177.508 176.870 0.016 0.000 1.219 114 L CA 0.817 55.669 54.840 0.020 0.000 0.915 114 L CB 0.444 42.514 42.059 0.018 0.000 1.160 114 L HN -0.279 7.965 8.230 0.023 0.000 0.494 115 K N 5.689 126.098 120.400 0.015 0.000 1.992 115 K HA -0.070 4.256 4.320 0.011 0.000 0.210 115 K C 0.613 177.219 176.600 0.010 0.000 1.036 115 K CA 2.625 58.919 56.287 0.012 0.000 0.946 115 K CB 0.545 33.052 32.500 0.011 0.000 0.742 115 K HN 0.520 8.780 8.250 0.016 0.000 0.442 116 R N -2.962 117.543 120.500 0.009 0.000 2.832 116 R HA 0.405 4.749 4.340 0.006 0.000 0.271 116 R C -2.384 173.919 176.300 0.006 0.000 0.996 116 R CA -2.608 53.496 56.100 0.007 0.000 0.977 116 R CB 0.788 31.091 30.300 0.006 0.000 1.168 116 R HN -0.197 8.079 8.270 0.010 0.000 0.482 117 P HA 0.021 4.443 4.420 0.003 0.000 0.268 117 P C -1.409 175.892 177.300 0.001 0.000 1.205 117 P CA 0.120 63.221 63.100 0.002 0.000 0.771 117 P CB 0.477 32.178 31.700 0.001 0.000 0.858 118 L N -0.476 120.746 121.223 -0.001 0.000 2.346 118 L HA 0.246 4.720 4.340 -0.002 -0.135 0.274 118 L C -0.023 176.844 176.870 -0.007 0.000 1.007 118 L CA -1.538 53.301 54.840 -0.003 0.000 0.818 118 L CB 2.295 44.352 42.059 -0.003 0.000 1.284 118 L HN -0.263 7.966 8.230 -0.001 0.000 0.424 119 K N 3.056 123.452 120.400 -0.008 0.000 2.235 119 K HA 0.305 4.618 4.320 -0.012 0.000 0.266 119 K C -1.018 175.572 176.600 -0.016 0.000 0.980 119 K CA -1.932 54.348 56.287 -0.011 0.000 0.849 119 K CB 1.213 33.707 32.500 -0.009 0.000 1.098 119 K HN 0.823 9.477 8.250 -0.007 -0.408 0.445 120 V N 6.259 126.160 119.914 -0.022 0.000 2.479 120 V HA -0.465 3.802 4.120 -0.036 -0.168 0.284 120 V C 1.263 177.342 176.094 -0.024 0.000 0.981 120 V CA 1.674 63.956 62.300 -0.029 0.000 1.139 120 V CB -2.128 29.675 31.823 -0.033 0.000 0.947 120 V HN 0.701 8.879 8.190 -0.020 0.000 0.468 121 G N 7.851 116.636 108.800 -0.024 0.000 2.296 121 G HA2 -0.274 3.673 3.960 -0.021 0.000 0.188 121 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.188 121 G C -0.683 174.208 174.900 -0.014 0.000 1.000 121 G CA -0.477 44.612 45.100 -0.019 0.000 0.672 121 G HN 1.020 9.188 8.290 -0.027 0.106 0.483 122 E N 0.977 121.169 120.200 -0.013 0.000 2.605 122 E HA 0.232 4.578 4.350 -0.007 0.000 0.255 122 E C -1.408 175.188 176.600 -0.007 0.000 1.369 122 E CA 0.166 56.561 56.400 -0.008 0.000 1.017 122 E CB 1.453 31.149 29.700 -0.007 0.000 1.086 122 E HN 0.148 8.399 8.360 -0.015 0.100 0.605 123 T N 1.567 116.119 114.554 -0.003 0.000 3.172 123 T HA 0.557 5.085 4.350 -0.000 -0.179 0.320 123 T C -1.131 173.570 174.700 0.003 0.000 1.085 123 T CA 0.128 62.228 62.100 -0.000 0.000 1.052 123 T CB 1.882 70.750 68.868 -0.000 0.000 1.107 123 T HN 0.232 8.470 8.240 -0.002 0.000 0.458 124 V N 5.442 125.359 119.914 0.006 0.000 2.823 124 V HA 0.352 4.475 4.120 0.006 0.000 0.312 124 V C -1.304 174.796 176.094 0.010 0.000 1.072 124 V CA -2.023 60.282 62.300 0.008 0.000 0.937 124 V CB 4.562 36.390 31.823 0.009 0.000 1.013 124 V HN 0.890 9.084 8.190 0.007 0.000 0.430 125 N N 4.180 122.885 118.700 0.009 0.000 2.518 125 N HA 0.304 5.210 4.740 0.010 -0.160 0.266 125 N C -0.896 174.622 175.510 0.013 0.000 1.196 125 N CA 0.434 53.490 53.050 0.010 0.000 0.947 125 N CB 0.567 39.059 38.487 0.008 0.000 1.098 125 N HN 0.239 8.624 8.380 0.008 0.000 0.450 126 I N 2.446 123.025 120.570 0.015 0.000 2.474 126 I HA 0.605 4.932 4.170 0.018 -0.146 0.294 126 I C -1.992 174.133 176.117 0.013 0.000 1.005 126 I CA -2.102 59.209 61.300 0.017 0.000 1.113 126 I CB 4.138 42.152 38.000 0.024 0.000 1.289 126 I HN 0.959 9.070 8.210 0.014 0.107 0.436 127 T N 10.388 124.949 114.554 0.012 0.000 2.821 127 T HA 0.599 5.154 4.350 0.006 -0.202 0.307 127 T C -0.254 174.451 174.700 0.008 0.000 1.034 127 T CA -0.653 61.451 62.100 0.007 0.000 0.953 127 T CB -0.031 68.839 68.868 0.004 0.000 0.968 127 T HN 0.864 9.003 8.240 0.014 0.109 0.462 128 L N 2.762 123.989 121.223 0.007 0.000 2.456 128 L HA 0.453 4.838 4.340 0.009 -0.039 0.257 128 L C -1.173 175.692 176.870 -0.007 0.000 1.162 128 L CA -1.548 53.295 54.840 0.005 0.000 0.808 128 L CB 0.818 42.883 42.059 0.010 0.000 1.136 128 L HN 0.873 9.107 8.230 0.006 0.000 0.466 129 K N 0.590 120.979 120.400 -0.017 0.000 2.740 129 K HA 0.249 4.743 4.320 -0.034 -0.195 0.246 129 K C -1.547 175.015 176.600 -0.064 0.000 1.021 129 K CA -0.582 55.684 56.287 -0.036 0.000 1.021 129 K CB 2.097 34.577 32.500 -0.033 0.000 1.233 129 K HN -0.234 8.009 8.250 -0.012 0.000 0.497 130 A N 6.388 129.166 122.820 -0.070 0.000 2.366 130 A HA 0.233 4.656 4.320 -0.142 -0.188 0.272 130 A C 0.106 177.607 177.584 -0.138 0.000 1.135 130 A CA -0.898 51.074 52.037 -0.109 0.000 0.804 130 A CB 1.404 20.358 19.000 -0.076 0.000 1.064 130 A HN 0.365 8.484 8.150 -0.052 0.000 0.499 131 T N 4.340 118.762 114.554 -0.220 0.000 3.160 131 T HA -0.091 4.163 4.350 -0.160 0.000 0.257 131 T C 0.220 174.822 174.700 -0.163 0.000 1.147 131 T CA 0.689 62.660 62.100 -0.214 0.000 1.064 131 T CB -0.704 67.975 68.868 -0.316 0.000 0.949 131 T HN 0.217 8.275 8.240 -0.303 0.000 0.526 132 D N 0.351 120.671 120.400 -0.133 0.000 2.309 132 D HA -0.152 4.439 4.640 -0.081 0.000 0.212 132 D C 0.305 176.565 176.300 -0.067 0.000 0.968 132 D CA 1.523 55.472 54.000 -0.085 0.000 0.882 132 D CB 0.411 41.172 40.800 -0.064 0.000 0.918 132 D HN 0.020 8.245 8.370 -0.143 0.059 0.503 133 G N -2.046 106.711 108.800 -0.071 0.000 2.427 133 G HA2 -0.364 3.561 3.960 -0.059 0.000 0.193 133 G HA3 -0.364 3.568 3.960 -0.047 0.000 0.193 133 G C -0.824 174.050 174.900 -0.043 0.000 1.086 133 G CA -0.288 44.779 45.100 -0.055 0.000 0.818 133 G HN -0.110 7.946 8.290 -0.088 0.182 0.490 134 R N -0.443 120.030 120.500 -0.046 0.000 2.720 134 R HA 0.506 4.830 4.340 -0.027 0.000 0.272 134 R C -0.940 175.341 176.300 -0.032 0.000 0.991 134 R CA -2.667 53.413 56.100 -0.034 0.000 1.010 134 R CB 2.383 32.665 30.300 -0.030 0.000 1.141 134 R HN 0.492 8.623 8.270 -0.060 0.104 0.494 135 T N 2.361 116.902 114.554 -0.022 0.000 3.523 135 T HA 0.185 4.686 4.350 -0.019 -0.163 0.265 135 T C -1.786 172.907 174.700 -0.011 0.000 0.986 135 T CA 0.080 62.169 62.100 -0.018 0.000 1.616 135 T CB 0.227 69.085 68.868 -0.018 0.000 0.803 135 T HN 0.172 8.401 8.240 -0.018 0.000 0.603 136 L N 5.385 126.604 121.223 -0.008 0.000 2.296 136 L HA 0.327 4.664 4.340 -0.004 0.000 0.286 136 L C -2.356 174.515 176.870 0.001 0.000 1.023 136 L CA -1.555 53.283 54.840 -0.003 0.000 0.812 136 L CB 3.088 45.145 42.059 -0.003 0.000 1.223 136 L HN 0.396 8.518 8.230 -0.009 0.103 0.421 137 N N 5.400 124.101 118.700 0.002 0.000 2.455 137 N HA 0.568 5.498 4.740 0.005 -0.186 0.280 137 N C -1.493 174.021 175.510 0.006 0.000 1.055 137 N CA -0.994 52.059 53.050 0.004 0.000 0.961 137 N CB 1.009 39.498 38.487 0.003 0.000 1.121 137 N HN 0.188 8.569 8.380 0.001 0.000 0.476 138 V N 1.516 121.435 119.914 0.009 0.000 3.049 138 V HA 0.189 4.315 4.120 0.009 0.000 0.309 138 V C -2.313 173.788 176.094 0.012 0.000 1.148 138 V CA -1.528 60.779 62.300 0.011 0.000 0.990 138 V CB 4.579 36.410 31.823 0.014 0.000 1.039 138 V HN 0.979 9.174 8.190 0.010 0.000 0.430 139 A N 4.080 126.907 122.820 0.011 0.000 2.269 139 A HA 0.271 4.597 4.320 0.010 0.000 0.302 139 A C -1.479 176.113 177.584 0.013 0.000 1.266 139 A CA -0.878 51.165 52.037 0.010 0.000 0.894 139 A CB 0.727 19.731 19.000 0.008 0.000 1.147 139 A HN 0.362 8.518 8.150 0.011 0.000 0.537 140 A N 6.852 129.681 122.820 0.015 0.000 2.249 140 A HA 0.434 4.960 4.320 0.022 -0.192 0.314 140 A C -1.216 176.375 177.584 0.012 0.000 1.290 140 A CA -1.932 50.116 52.037 0.019 0.000 0.893 140 A CB 1.773 20.788 19.000 0.025 0.000 1.165 140 A HN 0.927 8.981 8.150 0.014 0.105 0.530 141 T N 7.867 122.426 114.554 0.008 0.000 2.794 141 T HA 0.023 4.478 4.350 -0.003 -0.107 0.296 141 T C -0.486 174.207 174.700 -0.011 0.000 0.949 141 T CA 0.404 62.502 62.100 -0.003 0.000 1.101 141 T CB 0.464 69.328 68.868 -0.006 0.000 0.905 141 T HN 0.724 8.972 8.240 0.012 0.000 0.516 142 V N 8.308 128.213 119.914 -0.015 0.000 2.322 142 V HA 0.267 4.545 4.120 -0.020 -0.169 0.258 142 V C -1.430 174.640 176.094 -0.040 0.000 1.074 142 V CA -0.211 62.076 62.300 -0.021 0.000 0.909 142 V CB -1.303 30.512 31.823 -0.012 0.000 1.090 142 V HN 0.832 8.892 8.190 -0.012 0.123 0.486 143 K N 5.733 126.093 120.400 -0.068 0.000 2.557 143 K HA 0.322 4.598 4.320 -0.073 0.000 0.257 143 K C -1.110 175.394 176.600 -0.161 0.000 0.933 143 K CA -0.723 55.511 56.287 -0.090 0.000 0.820 143 K CB 2.837 35.293 32.500 -0.074 0.000 1.330 143 K HN 0.579 8.783 8.250 -0.077 0.000 0.432 144 K N 0.922 121.225 120.400 -0.161 0.000 2.002 144 K HA -0.354 3.799 4.320 -0.278 0.000 0.209 144 K C -0.653 175.718 176.600 -0.382 0.000 1.048 144 K CA 2.176 58.321 56.287 -0.237 0.000 0.930 144 K CB -0.426 31.991 32.500 -0.137 0.000 0.714 144 K HN 0.561 8.744 8.250 -0.112 0.000 0.438 145 N N -0.947 117.604 118.700 -0.247 0.000 3.351 145 N HA -0.195 4.463 4.740 -0.136 0.000 0.282 145 N C -1.137 174.263 175.510 -0.183 0.000 1.898 145 N CA 0.438 53.355 53.050 -0.221 0.000 2.037 145 N CB -0.768 37.556 38.487 -0.271 0.000 0.724 145 N HN -0.346 7.932 8.380 -0.169 0.000 0.535 146 I N -6.247 114.275 120.570 -0.080 0.000 6.313 146 I HA -0.450 3.709 4.170 -0.018 0.000 0.126 146 I C -1.564 174.553 176.117 0.001 0.000 1.598 146 I CA 1.181 62.468 61.300 -0.022 0.000 2.457 146 I CB -0.803 37.205 38.000 0.012 0.000 3.027 146 I HN -0.011 8.158 8.210 -0.070 0.000 0.280 147 E N 1.183 121.369 120.200 -0.024 0.000 2.392 147 E HA 0.205 4.582 4.350 0.045 0.000 0.269 147 E C 0.469 177.068 176.600 -0.002 0.000 0.924 147 E CA -1.373 55.028 56.400 0.002 0.000 0.784 147 E CB 2.063 31.746 29.700 -0.030 0.000 1.292 147 E HN -0.609 7.724 8.360 -0.044 0.000 0.447 148 G N 1.744 110.549 108.800 0.009 0.000 2.225 148 G HA2 -0.315 3.650 3.960 0.008 0.000 0.267 148 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.267 148 G C -0.787 174.117 174.900 0.007 0.000 1.024 148 G CA 1.022 46.126 45.100 0.006 0.000 0.784 148 G HN 0.474 8.778 8.290 0.022 0.000 0.507 149 R N 0.000 120.509 120.500 0.015 0.000 2.786 149 R HA 0.000 4.346 4.340 0.010 0.000 0.208 149 R CA 0.000 56.110 56.100 0.016 0.000 0.921 149 R CB 0.000 30.311 30.300 0.019 0.000 0.687 149 R HN 0.000 8.283 8.270 0.024 0.002 0.535