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 1j6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMASRDQVKA SHILIKHQGS RRKASWKDPE GKIILTTTRE AAVEQLKSIR DATA SEQUENCE EDIVSGKANF EEVATRVSDC SSAKRGGDLG SFGRGQMQKP FEEATYALKV DATA SEQUENCE GDISDIVDTD SGVHIIKRTA 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 H HA 0.000 4.558 4.556 0.003 0.000 0.296 1 H C 0.000 175.330 175.328 0.004 0.000 0.993 1 H CA 0.000 56.050 56.048 0.004 0.000 1.023 1 H CB 0.000 29.764 29.762 0.004 0.000 1.292 2 M N 1.033 120.493 119.600 -0.233 0.000 2.918 2 M HA 0.214 4.572 4.480 -0.204 0.000 0.272 2 M C -1.905 174.291 176.300 -0.173 0.000 1.082 2 M CA 0.043 55.233 55.300 -0.182 0.000 0.799 2 M CB 1.875 34.437 32.600 -0.063 0.000 1.659 2 M HN 0.136 8.268 8.290 -0.262 0.000 0.533 3 A N 2.039 124.782 122.820 -0.129 0.000 2.014 3 A HA 0.134 4.396 4.320 -0.098 0.000 0.210 3 A C 0.021 177.573 177.584 -0.053 0.000 1.188 3 A CA 0.595 52.577 52.037 -0.091 0.000 0.731 3 A CB 0.315 19.266 19.000 -0.081 0.000 0.858 3 A HN 0.440 8.522 8.150 -0.113 0.000 0.464 4 S N -2.875 112.798 115.700 -0.044 0.000 3.081 4 S HA 0.321 4.776 4.470 -0.025 0.000 0.316 4 S C -1.395 173.192 174.600 -0.021 0.000 1.089 4 S CA -1.159 57.025 58.200 -0.027 0.000 0.897 4 S CB 1.358 64.545 63.200 -0.021 0.000 1.358 4 S HN -0.240 8.040 8.310 -0.050 0.000 0.678 5 R N 0.856 121.348 120.500 -0.014 0.000 2.596 5 R HA 0.294 4.624 4.340 -0.016 0.000 0.267 5 R C -0.935 175.368 176.300 0.004 0.000 1.026 5 R CA -0.387 55.706 56.100 -0.012 0.000 1.087 5 R CB 0.626 30.915 30.300 -0.017 0.000 1.132 5 R HN 0.141 8.404 8.270 -0.012 0.000 0.531 6 D N -2.823 117.582 120.400 0.009 0.000 2.293 6 D HA -0.083 4.607 4.640 0.084 0.000 0.087 6 D C -0.777 175.563 176.300 0.065 0.000 1.480 6 D CA -0.227 53.805 54.000 0.053 0.000 1.256 6 D CB -0.418 40.402 40.800 0.033 0.000 2.592 6 D HN 0.179 8.543 8.370 -0.010 0.000 0.209 7 Q N 2.183 121.994 119.800 0.018 0.000 2.380 7 Q HA -0.299 4.104 4.340 0.018 -0.052 0.338 7 Q C -1.324 174.546 176.000 -0.217 0.000 1.193 7 Q CA 1.204 56.981 55.803 -0.044 0.000 1.023 7 Q CB 0.537 29.245 28.738 -0.050 0.000 1.252 7 Q HN -0.044 8.234 8.270 0.014 0.000 0.422 8 V N 1.365 120.988 119.914 -0.486 0.000 2.378 8 V HA 0.170 3.933 4.120 -0.595 0.000 0.288 8 V C -1.473 174.112 176.094 -0.848 0.000 1.016 8 V CA -1.796 60.032 62.300 -0.787 0.000 0.840 8 V CB 1.783 32.820 31.823 -1.310 0.000 0.994 8 V HN 0.237 8.090 8.190 -0.490 0.044 0.431 9 K N 8.867 129.016 120.400 -0.417 0.000 2.090 9 K HA 0.338 4.627 4.320 -0.100 -0.030 0.249 9 K C -1.397 175.192 176.600 -0.017 0.000 0.995 9 K CA -0.725 55.464 56.287 -0.163 0.000 0.914 9 K CB 1.527 33.986 32.500 -0.067 0.000 1.057 9 K HN 0.261 8.315 8.250 -0.327 0.000 0.462 10 A N -1.070 121.868 122.820 0.198 0.000 2.481 10 A HA 0.261 4.660 4.320 0.131 0.000 0.295 10 A C -2.561 175.184 177.584 0.268 0.000 0.986 10 A CA -0.159 52.023 52.037 0.241 0.000 0.617 10 A CB 2.039 21.281 19.000 0.404 0.000 1.364 10 A HN -0.220 8.074 8.150 0.240 0.000 0.452 11 S N -0.160 115.698 115.700 0.263 0.000 2.751 11 S HA 0.364 5.075 4.470 0.267 -0.082 0.310 11 S C -1.281 173.634 174.600 0.525 0.000 1.128 11 S CA -1.357 57.036 58.200 0.321 0.000 0.931 11 S CB 2.251 65.613 63.200 0.270 0.000 1.177 11 S HN -0.156 8.288 8.310 0.223 0.000 0.530 12 H N -6.114 113.186 119.070 0.384 0.000 2.894 12 H HA 0.673 5.747 4.556 0.452 -0.246 0.282 12 H C -2.627 172.879 175.328 0.296 0.000 1.448 12 H CA -0.834 55.464 56.048 0.417 0.000 1.158 12 H CB 2.043 32.102 29.762 0.494 0.000 1.818 12 H HN -0.413 8.314 8.280 0.746 0.000 0.493 13 I N -3.450 117.097 120.570 -0.039 0.000 3.343 13 I HA 0.647 4.568 4.170 -0.415 0.000 0.315 13 I C -2.365 173.538 176.117 -0.357 0.000 1.153 13 I CA -2.397 58.713 61.300 -0.317 0.000 0.952 13 I CB 5.260 43.058 38.000 -0.337 0.000 1.287 13 I HN -0.257 8.140 8.210 0.183 -0.078 0.472 14 L N 0.128 121.090 121.223 -0.434 0.000 2.464 14 L HA 0.711 4.796 4.340 -0.811 -0.231 0.266 14 L C -2.039 174.545 176.870 -0.476 0.000 0.965 14 L CA -0.804 53.656 54.840 -0.634 0.000 0.833 14 L CB 4.065 45.703 42.059 -0.702 0.000 1.296 14 L HN -0.178 7.822 8.230 -0.383 0.000 0.405 15 I N 2.803 123.100 120.570 -0.454 0.000 3.210 15 I HA 0.233 4.203 4.170 -0.332 0.000 0.316 15 I C -1.445 174.441 176.117 -0.386 0.000 1.067 15 I CA -1.931 59.156 61.300 -0.356 0.000 1.047 15 I CB 3.351 41.197 38.000 -0.256 0.000 1.352 15 I HN 0.771 8.680 8.210 -0.502 0.000 0.565 16 K N 1.616 121.846 120.400 -0.283 0.000 2.138 16 K HA 0.164 4.356 4.320 -0.213 0.000 0.263 16 K C -1.221 175.369 176.600 -0.017 0.000 0.965 16 K CA -0.810 55.362 56.287 -0.192 0.000 0.868 16 K CB 1.783 34.165 32.500 -0.197 0.000 1.083 16 K HN 0.195 8.299 8.250 -0.243 0.000 0.443 17 H N 1.681 120.696 119.070 -0.092 0.000 2.954 17 H HA 0.235 4.924 4.556 -0.055 -0.166 0.262 17 H C -0.452 174.855 175.328 -0.035 0.000 1.515 17 H CA -1.030 54.985 56.048 -0.056 0.000 1.179 17 H CB 0.218 29.953 29.762 -0.045 0.000 1.888 17 H HN -0.125 8.365 8.280 0.351 0.000 0.645 18 Q N -0.767 118.824 119.800 -0.349 0.000 2.002 18 Q HA -0.279 3.962 4.340 -0.164 0.000 0.204 18 Q C 1.838 177.544 176.000 -0.489 0.000 0.988 18 Q CA 4.055 59.650 55.803 -0.347 0.000 0.843 18 Q CB 0.398 28.965 28.738 -0.285 0.000 0.908 18 Q HN 0.316 8.433 8.270 -0.256 0.000 0.420 19 G N -1.975 106.178 108.800 -1.078 0.000 2.528 19 G HA2 -0.299 3.466 3.960 -0.325 0.000 0.262 19 G HA3 -0.299 3.643 3.960 -0.031 0.000 0.262 19 G C -0.379 174.433 174.900 -0.147 0.000 1.200 19 G CA 0.304 45.157 45.100 -0.411 0.000 0.951 19 G HN -0.212 7.085 8.290 -1.656 0.000 0.566 20 S N 1.052 116.738 115.700 -0.022 0.000 3.009 20 S HA 0.191 4.642 4.470 -0.032 0.000 0.254 20 S C -0.038 174.565 174.600 0.005 0.000 1.004 20 S CA -0.202 57.992 58.200 -0.010 0.000 1.119 20 S CB -0.105 63.107 63.200 0.019 0.000 1.075 20 S HN 0.258 8.588 8.310 0.034 0.000 0.618 21 R N -0.048 120.458 120.500 0.009 0.000 5.072 21 R HA 0.340 4.688 4.340 0.014 0.000 0.116 21 R C -0.223 176.085 176.300 0.015 0.000 1.152 21 R CA 0.950 57.061 56.100 0.019 0.000 0.887 21 R CB 1.451 31.773 30.300 0.038 0.000 1.367 21 R HN 0.123 8.395 8.270 0.004 0.000 0.403 22 R N -1.144 119.373 120.500 0.028 0.000 3.815 22 R HA 0.198 4.546 4.340 0.013 0.000 0.133 22 R C 0.154 176.472 176.300 0.031 0.000 1.740 22 R CA 0.062 56.178 56.100 0.026 0.000 1.270 22 R CB 1.111 31.434 30.300 0.038 0.000 1.340 22 R HN -0.135 8.161 8.270 0.044 0.000 0.449 23 K N -3.269 117.165 120.400 0.055 0.000 2.826 23 K HA 0.313 4.825 4.320 0.065 -0.153 0.195 23 K C -1.329 175.316 176.600 0.075 0.000 1.516 23 K CA 0.047 56.370 56.287 0.060 0.000 1.213 23 K CB 1.902 34.424 32.500 0.036 0.000 1.762 23 K HN -0.254 8.036 8.250 0.066 0.000 0.583 24 A N -1.946 120.925 122.820 0.086 0.000 2.346 24 A HA 0.106 4.484 4.320 0.095 0.000 0.221 24 A C -1.808 175.899 177.584 0.205 0.000 2.692 24 A CA 0.075 52.169 52.037 0.096 0.000 1.734 24 A CB 0.178 19.148 19.000 -0.050 0.000 0.465 24 A HN -0.170 8.040 8.150 0.100 0.000 0.705 25 S N -3.144 112.656 115.700 0.168 0.000 3.491 25 S HA -0.217 4.322 4.470 0.116 0.000 0.371 25 S C -0.806 173.933 174.600 0.233 0.000 0.980 25 S CA 1.311 59.606 58.200 0.158 0.000 1.204 25 S CB -0.772 62.501 63.200 0.120 0.000 0.915 25 S HN -0.082 8.304 8.310 0.127 0.000 0.482 26 W N 0.877 122.173 121.300 -0.006 0.000 2.767 26 W HA 0.151 4.802 4.660 -0.015 0.000 0.375 26 W C -0.284 176.229 176.519 -0.010 0.000 1.461 26 W CA -0.819 56.518 57.345 -0.013 0.000 1.415 26 W CB 1.541 30.989 29.460 -0.020 0.000 1.581 26 W HN -0.625 7.755 8.180 0.335 0.001 0.672 27 K N 2.663 123.088 120.400 0.042 0.000 2.222 27 K HA 0.107 4.422 4.320 -0.008 0.000 0.243 27 K C -1.351 175.319 176.600 0.117 0.000 1.160 27 K CA 0.018 56.309 56.287 0.005 0.000 1.090 27 K CB -1.263 31.154 32.500 -0.139 0.000 1.694 27 K HN -0.003 8.157 8.250 -0.150 0.000 0.361 28 D N 3.703 124.180 120.400 0.129 0.000 2.374 28 D HA 0.337 5.045 4.640 0.114 0.000 0.239 28 D C -2.304 174.034 176.300 0.063 0.000 0.991 28 D CA -2.308 51.758 54.000 0.111 0.000 0.960 28 D CB 1.984 42.860 40.800 0.126 0.000 1.284 28 D HN -0.548 7.859 8.370 0.120 0.035 0.512 29 P HA 0.137 4.573 4.420 0.027 0.000 0.274 29 P C -0.221 177.096 177.300 0.029 0.000 1.291 29 P CA -0.161 62.958 63.100 0.032 0.000 0.815 29 P CB 0.737 32.452 31.700 0.026 0.000 0.897 30 E N 5.540 125.755 120.200 0.026 0.000 2.169 30 E HA -0.405 3.962 4.350 0.027 0.000 0.202 30 E C 1.391 178.002 176.600 0.018 0.000 1.016 30 E CA 1.395 57.808 56.400 0.023 0.000 0.817 30 E CB -1.024 28.686 29.700 0.018 0.000 0.736 30 E HN 0.298 8.673 8.360 0.024 0.000 0.462 31 G N 2.209 111.018 108.800 0.015 0.000 3.087 31 G HA2 -0.380 3.586 3.960 0.010 0.000 0.316 31 G HA3 -0.380 3.587 3.960 0.012 0.000 0.316 31 G C -0.190 174.716 174.900 0.010 0.000 0.941 31 G CA 1.626 46.733 45.100 0.011 0.000 0.798 31 G HN -0.021 8.262 8.290 0.015 0.015 1.045 32 K N -0.689 119.717 120.400 0.009 0.000 2.550 32 K HA 0.143 4.467 4.320 0.007 0.000 0.252 32 K C -0.630 175.974 176.600 0.006 0.000 0.943 32 K CA -1.057 55.233 56.287 0.007 0.000 0.806 32 K CB 1.821 34.324 32.500 0.004 0.000 1.289 32 K HN -0.120 8.136 8.250 0.010 0.000 0.435 33 I N 4.099 124.672 120.570 0.005 0.000 2.845 33 I HA -0.097 4.076 4.170 0.005 0.000 0.296 33 I C -0.691 175.426 176.117 -0.001 0.000 1.216 33 I CA 0.881 62.182 61.300 0.003 0.000 1.438 33 I CB 0.550 38.550 38.000 -0.000 0.000 1.342 33 I HN 0.215 8.428 8.210 0.005 0.000 0.577 34 I N 7.515 128.084 120.570 -0.002 0.000 3.170 34 I HA 0.189 4.357 4.170 -0.004 0.000 0.312 34 I C -1.370 174.742 176.117 -0.007 0.000 1.085 34 I CA -1.577 59.721 61.300 -0.004 0.000 0.999 34 I CB 2.919 40.917 38.000 -0.003 0.000 1.233 34 I HN 0.063 8.272 8.210 -0.002 0.000 0.467 35 L N 3.356 124.575 121.223 -0.008 0.000 2.361 35 L HA 0.067 4.401 4.340 -0.011 0.000 0.278 35 L C -0.495 176.369 176.870 -0.010 0.000 1.113 35 L CA 1.239 56.073 54.840 -0.009 0.000 0.849 35 L CB 0.022 42.076 42.059 -0.008 0.000 1.155 35 L HN 0.254 8.480 8.230 -0.007 0.000 0.452 36 T N 2.228 116.775 114.554 -0.012 0.000 2.627 36 T HA 0.181 4.523 4.350 -0.013 0.000 0.294 36 T C -1.279 173.416 174.700 -0.008 0.000 1.230 36 T CA -1.676 60.417 62.100 -0.012 0.000 1.084 36 T CB 0.744 69.603 68.868 -0.015 0.000 1.693 36 T HN -0.012 8.220 8.240 -0.013 0.000 0.465 37 T N 4.109 118.660 114.554 -0.004 0.000 2.933 37 T HA -0.088 4.267 4.350 0.007 0.000 0.306 37 T C 0.377 175.089 174.700 0.020 0.000 1.045 37 T CA 1.843 63.951 62.100 0.012 0.000 1.143 37 T CB 0.384 69.262 68.868 0.018 0.000 1.003 37 T HN 0.072 8.305 8.240 -0.012 0.000 0.540 38 T N 2.807 117.370 114.554 0.015 0.000 2.773 38 T HA 0.307 4.695 4.350 -0.054 -0.070 0.278 38 T C 0.615 175.309 174.700 -0.010 0.000 1.011 38 T CA -2.445 59.643 62.100 -0.021 0.000 1.014 38 T CB 2.857 71.710 68.868 -0.026 0.000 1.293 38 T HN -0.148 8.103 8.240 0.017 0.000 0.554 39 R N 0.674 121.137 120.500 -0.063 0.000 2.196 39 R HA -0.439 3.889 4.340 -0.021 0.000 0.227 39 R C 2.084 178.403 176.300 0.032 0.000 1.108 39 R CA 5.064 61.150 56.100 -0.024 0.000 0.884 39 R CB -0.834 29.442 30.300 -0.041 0.000 0.839 39 R HN 0.452 8.665 8.270 -0.095 0.000 0.431 40 E N -0.688 119.521 120.200 0.015 0.000 2.026 40 E HA -0.370 3.995 4.350 0.025 0.000 0.206 40 E C 1.982 178.598 176.600 0.026 0.000 1.028 40 E CA 3.081 59.493 56.400 0.021 0.000 0.845 40 E CB -0.514 29.192 29.700 0.009 0.000 0.772 40 E HN 0.091 8.451 8.360 0.000 0.000 0.462 41 A N -0.712 122.119 122.820 0.019 0.000 1.940 41 A HA -0.389 3.938 4.320 0.012 0.000 0.221 41 A C 2.019 179.622 177.584 0.030 0.000 1.190 41 A CA 2.857 54.905 52.037 0.018 0.000 0.647 41 A CB -0.986 18.021 19.000 0.012 0.000 0.821 41 A HN -0.471 7.685 8.150 0.011 0.000 0.457 42 A N -1.064 121.792 122.820 0.059 0.000 1.884 42 A HA -0.393 3.963 4.320 0.059 0.000 0.219 42 A C 1.862 179.473 177.584 0.046 0.000 1.197 42 A CA 3.141 55.227 52.037 0.081 0.000 0.637 42 A CB -0.955 18.170 19.000 0.207 0.000 0.827 42 A HN 0.794 8.765 8.150 0.063 0.216 0.450 43 V N -0.559 119.387 119.914 0.053 0.000 2.392 43 V HA -0.482 3.660 4.120 0.037 0.000 0.249 43 V C 2.138 178.245 176.094 0.021 0.000 1.059 43 V CA 3.663 65.985 62.300 0.037 0.000 1.051 43 V CB -0.007 31.840 31.823 0.040 0.000 0.658 43 V HN -0.280 7.950 8.190 0.066 0.000 0.455 44 E N -0.259 119.952 120.200 0.018 0.000 2.072 44 E HA -0.400 3.955 4.350 0.009 0.000 0.191 44 E C 2.210 178.811 176.600 0.002 0.000 0.985 44 E CA 3.627 60.033 56.400 0.009 0.000 0.801 44 E CB -0.307 29.398 29.700 0.008 0.000 0.750 44 E HN -0.602 7.655 8.360 0.023 0.116 0.452 45 Q N -0.172 119.628 119.800 -0.001 0.000 2.124 45 Q HA -0.267 4.064 4.340 -0.015 0.000 0.202 45 Q C 2.758 178.747 176.000 -0.018 0.000 0.977 45 Q CA 3.166 58.960 55.803 -0.014 0.000 0.850 45 Q CB -0.156 28.568 28.738 -0.023 0.000 0.901 45 Q HN 0.378 8.467 8.270 0.005 0.184 0.429 46 L N -0.556 120.659 121.223 -0.012 0.000 2.131 46 L HA -0.265 4.064 4.340 -0.018 0.000 0.206 46 L C 1.444 178.316 176.870 0.004 0.000 1.087 46 L CA 2.620 57.455 54.840 -0.008 0.000 0.767 46 L CB -0.213 41.845 42.059 -0.002 0.000 0.917 46 L HN 0.206 8.340 8.230 -0.005 0.093 0.441 47 K N -0.191 120.213 120.400 0.006 0.000 2.089 47 K HA -0.474 3.852 4.320 0.011 0.000 0.210 47 K C 2.596 179.200 176.600 0.007 0.000 1.048 47 K CA 3.918 60.209 56.287 0.008 0.000 0.926 47 K CB -0.193 32.311 32.500 0.008 0.000 0.714 47 K HN 0.473 8.534 8.250 0.007 0.193 0.448 48 S N -1.185 114.517 115.700 0.003 0.000 2.439 48 S HA -0.145 4.328 4.470 0.004 0.000 0.224 48 S C 1.712 176.314 174.600 0.004 0.000 1.029 48 S CA 2.639 60.840 58.200 0.002 0.000 0.946 48 S CB 0.308 63.506 63.200 -0.002 0.000 0.797 48 S HN -0.619 7.684 8.310 -0.000 0.007 0.504 49 I N 4.489 125.059 120.570 0.001 0.000 2.179 49 I HA -0.341 3.830 4.170 0.002 0.000 0.242 49 I C 0.968 177.102 176.117 0.028 0.000 1.088 49 I CA 1.694 62.997 61.300 0.005 0.000 1.357 49 I CB -0.762 37.229 38.000 -0.014 0.000 1.051 49 I HN -0.291 7.825 8.210 -0.004 0.092 0.409 50 R N -0.375 120.142 120.500 0.029 0.000 2.096 50 R HA -0.426 3.950 4.340 0.060 0.000 0.235 50 R C 2.040 178.358 176.300 0.029 0.000 1.127 50 R CA 4.135 60.258 56.100 0.039 0.000 0.968 50 R CB -0.173 30.144 30.300 0.028 0.000 0.861 50 R HN 0.665 8.830 8.270 0.019 0.116 0.440 51 E N -0.151 120.060 120.200 0.019 0.000 2.031 51 E HA -0.297 4.060 4.350 0.012 0.000 0.193 51 E C 2.129 178.739 176.600 0.018 0.000 0.994 51 E CA 2.661 59.070 56.400 0.014 0.000 0.800 51 E CB -1.016 28.689 29.700 0.010 0.000 0.752 51 E HN -0.678 7.611 8.360 0.016 0.081 0.447 52 D N 0.034 120.446 120.400 0.019 0.000 2.092 52 D HA -0.243 4.407 4.640 0.017 0.000 0.193 52 D C 2.378 178.699 176.300 0.036 0.000 0.994 52 D CA 3.432 57.445 54.000 0.022 0.000 0.828 52 D CB -0.100 40.710 40.800 0.018 0.000 0.963 52 D HN 0.307 8.559 8.370 0.016 0.128 0.450 53 I N -1.813 118.789 120.570 0.054 0.000 2.567 53 I HA -0.397 3.831 4.170 0.096 0.000 0.257 53 I C 1.600 177.743 176.117 0.044 0.000 1.184 53 I CA 2.787 64.137 61.300 0.082 0.000 1.451 53 I CB 0.154 38.239 38.000 0.141 0.000 1.089 53 I HN 0.068 8.195 8.210 0.052 0.114 0.441 54 V N -1.251 118.680 119.914 0.029 0.000 2.255 54 V HA -0.331 3.791 4.120 0.003 0.000 0.243 54 V C 0.171 176.270 176.094 0.007 0.000 1.038 54 V CA 2.877 65.184 62.300 0.011 0.000 1.008 54 V CB 0.896 32.724 31.823 0.009 0.000 0.645 54 V HN -0.247 7.705 8.190 0.032 0.257 0.449 55 S N -0.196 115.510 115.700 0.010 0.000 2.508 55 S HA 0.095 4.567 4.470 0.004 0.000 0.284 55 S C -1.136 173.471 174.600 0.012 0.000 1.192 55 S CA 0.080 58.285 58.200 0.007 0.000 1.070 55 S CB 1.015 64.218 63.200 0.006 0.000 1.004 55 S HN 0.111 8.324 8.310 0.013 0.105 0.493 56 G N 1.327 110.133 108.800 0.009 0.000 3.439 56 G HA2 -0.266 3.700 3.960 0.010 0.000 0.684 56 G HA3 -0.266 3.703 3.960 0.015 0.000 0.684 56 G C -0.606 174.304 174.900 0.017 0.000 1.005 56 G CA -0.582 44.525 45.100 0.013 0.000 0.837 56 G HN 0.213 8.506 8.290 0.006 0.000 0.470 57 K N 6.085 126.494 120.400 0.014 0.000 3.256 57 K HA -0.160 4.167 4.320 0.012 0.000 0.285 57 K C -0.173 176.445 176.600 0.030 0.000 1.086 57 K CA -0.469 55.828 56.287 0.016 0.000 1.125 57 K CB -1.343 31.162 32.500 0.009 0.000 1.292 57 K HN 0.313 8.569 8.250 0.010 0.000 0.312 58 A N 1.551 124.395 122.820 0.041 0.000 2.180 58 A HA -0.171 4.173 4.320 0.039 0.000 0.287 58 A C -0.150 177.479 177.584 0.076 0.000 1.417 58 A CA 0.852 52.920 52.037 0.052 0.000 0.858 58 A CB 0.171 19.205 19.000 0.056 0.000 1.208 58 A HN 0.400 8.475 8.150 0.039 0.099 0.522 59 N N -2.657 116.097 118.700 0.091 0.000 2.620 59 N HA 0.058 4.869 4.740 0.118 0.000 0.307 59 N C -1.126 174.530 175.510 0.243 0.000 1.316 59 N CA -0.130 52.994 53.050 0.124 0.000 0.931 59 N CB 1.896 40.428 38.487 0.075 0.000 1.116 59 N HN -0.004 8.419 8.380 0.072 0.000 0.573 60 F N -1.554 118.403 119.950 0.011 0.000 1.753 60 F HA 0.050 4.581 4.527 0.007 0.000 0.316 60 F C -0.445 175.367 175.800 0.020 0.000 1.113 60 F CA 1.542 59.550 58.000 0.014 0.000 1.244 60 F CB 0.750 39.763 39.000 0.021 0.000 1.722 60 F HN -0.004 8.407 8.300 0.186 0.000 0.357 61 E N 0.511 120.854 120.200 0.239 0.000 2.017 61 E HA -0.449 4.005 4.350 0.173 0.000 0.220 61 E C 1.760 178.363 176.600 0.005 0.000 1.032 61 E CA 3.180 59.657 56.400 0.128 0.000 0.888 61 E CB -0.798 28.981 29.700 0.132 0.000 0.801 61 E HN 0.155 8.712 8.360 0.329 0.000 0.503 62 E N 0.706 120.916 120.200 0.018 0.000 2.136 62 E HA -0.340 4.015 4.350 0.009 0.000 0.202 62 E C 2.011 178.582 176.600 -0.049 0.000 1.019 62 E CA 2.979 59.377 56.400 -0.003 0.000 0.819 62 E CB -0.259 29.446 29.700 0.008 0.000 0.739 62 E HN 0.347 8.734 8.360 0.044 0.000 0.458 63 V N -1.039 118.814 119.914 -0.102 0.000 2.358 63 V HA -0.394 3.651 4.120 -0.125 0.000 0.246 63 V C 1.543 177.488 176.094 -0.248 0.000 1.047 63 V CA 2.638 64.833 62.300 -0.176 0.000 1.035 63 V CB -0.243 31.443 31.823 -0.229 0.000 0.658 63 V HN -0.432 7.632 8.190 -0.081 0.078 0.452 64 A N -3.681 118.936 122.820 -0.339 0.000 2.178 64 A HA -0.122 3.955 4.320 -0.405 0.000 0.218 64 A C 1.009 178.523 177.584 -0.116 0.000 1.157 64 A CA 2.447 54.294 52.037 -0.318 0.000 0.689 64 A CB -0.500 18.320 19.000 -0.301 0.000 0.787 64 A HN 0.684 8.408 8.150 -0.351 0.215 0.465 65 T N -2.760 111.761 114.554 -0.054 0.000 3.010 65 T HA -0.089 4.366 4.350 0.048 -0.077 0.252 65 T C 1.087 175.856 174.700 0.115 0.000 1.047 65 T CA 2.307 64.428 62.100 0.034 0.000 1.140 65 T CB 0.591 69.479 68.868 0.033 0.000 0.885 65 T HN -0.507 7.474 8.240 -0.077 0.213 0.464 66 R N 1.184 121.723 120.500 0.066 0.000 2.039 66 R HA -0.003 4.570 4.340 0.389 0.000 0.218 66 R C 0.859 177.105 176.300 -0.090 0.000 1.220 66 R CA 2.417 58.594 56.100 0.129 0.000 0.993 66 R CB 1.463 31.783 30.300 0.033 0.000 0.881 66 R HN -0.609 7.564 8.270 -0.011 0.090 0.450 67 V N 1.287 121.081 119.914 -0.201 0.000 1.984 67 V HA 0.054 3.892 4.120 -0.469 0.000 0.272 67 V C -2.127 173.784 176.094 -0.305 0.000 1.706 67 V CA -0.632 61.472 62.300 -0.328 0.000 1.644 67 V CB -1.949 29.709 31.823 -0.276 0.000 1.509 67 V HN -0.474 7.619 8.190 -0.161 0.000 0.511 68 S N 4.152 119.715 115.700 -0.229 0.000 2.638 68 S HA 0.168 4.670 4.470 -0.312 -0.219 0.274 68 S C -2.311 172.257 174.600 -0.053 0.000 1.157 68 S CA -1.045 57.038 58.200 -0.195 0.000 0.826 68 S CB 3.631 66.752 63.200 -0.133 0.000 1.139 68 S HN -0.171 7.967 8.310 -0.170 0.069 0.474 69 D N 1.219 121.574 120.400 -0.075 0.000 2.583 69 D HA -0.196 4.482 4.640 0.063 0.000 0.232 69 D C 1.181 177.632 176.300 0.251 0.000 1.128 69 D CA 1.403 55.453 54.000 0.084 0.000 0.859 69 D CB 0.775 41.643 40.800 0.114 0.000 1.169 69 D HN 0.282 8.534 8.370 -0.197 0.000 0.481 70 C N 7.725 127.258 119.300 0.388 0.000 2.326 70 C HA -0.524 4.121 4.460 0.309 0.000 0.269 70 C C 1.390 176.429 174.990 0.081 0.000 1.140 70 C CA 3.752 62.918 59.018 0.247 0.000 1.798 70 C CB 0.108 27.914 27.740 0.109 0.000 2.053 70 C HN 0.894 9.355 8.230 0.385 0.000 0.438 71 S N -1.925 113.818 115.700 0.072 0.000 2.368 71 S HA -0.280 4.194 4.470 0.006 0.000 0.225 71 S C 1.912 176.555 174.600 0.072 0.000 1.030 71 S CA 3.446 61.672 58.200 0.043 0.000 0.999 71 S CB -0.501 62.726 63.200 0.045 0.000 0.844 71 S HN -0.041 8.324 8.310 0.092 0.000 0.459 72 S N 1.736 117.504 115.700 0.114 0.000 2.382 72 S HA -0.262 4.304 4.470 0.159 0.000 0.228 72 S C 2.128 176.785 174.600 0.095 0.000 1.027 72 S CA 3.264 61.540 58.200 0.126 0.000 0.991 72 S CB -0.174 63.077 63.200 0.085 0.000 0.823 72 S HN -0.052 8.260 8.310 0.126 0.074 0.469 73 A N 0.907 123.805 122.820 0.131 0.000 1.958 73 A HA -0.249 4.306 4.320 0.141 -0.150 0.221 73 A C 1.815 179.439 177.584 0.067 0.000 1.178 73 A CA 2.869 54.995 52.037 0.149 0.000 0.642 73 A CB -0.623 18.539 19.000 0.270 0.000 0.816 73 A HN 0.868 8.899 8.150 0.176 0.224 0.453 74 K N -2.530 117.892 120.400 0.036 0.000 2.155 74 K HA -0.189 4.132 4.320 0.002 0.000 0.203 74 K C 0.922 177.544 176.600 0.037 0.000 1.052 74 K CA 1.698 57.994 56.287 0.014 0.000 0.948 74 K CB 0.355 32.851 32.500 -0.007 0.000 0.728 74 K HN -0.503 7.655 8.250 0.038 0.115 0.448 75 R N -1.541 118.996 120.500 0.061 0.000 3.135 75 R HA 0.236 4.617 4.340 0.069 0.000 0.343 75 R C 0.502 176.870 176.300 0.114 0.000 1.227 75 R CA -1.047 55.103 56.100 0.082 0.000 1.227 75 R CB -0.062 30.289 30.300 0.085 0.000 1.436 75 R HN -0.539 7.612 8.270 0.068 0.160 0.595 76 G N -0.042 108.808 108.800 0.084 0.000 2.501 76 G HA2 -0.225 3.864 3.960 0.037 0.000 0.220 76 G HA3 -0.225 3.771 3.960 0.024 -0.022 0.220 76 G C -0.200 174.783 174.900 0.138 0.000 1.114 76 G CA 1.411 46.549 45.100 0.064 0.000 0.757 76 G HN -0.308 7.968 8.290 0.066 0.054 0.559 77 G N 0.384 109.277 108.800 0.154 0.000 2.798 77 G HA2 -0.206 3.893 3.960 0.232 0.000 0.202 77 G HA3 -0.206 3.846 3.960 0.153 0.000 0.202 77 G C -1.576 173.482 174.900 0.264 0.000 1.432 77 G CA 0.535 45.754 45.100 0.199 0.000 0.861 77 G HN 0.012 8.320 8.290 0.120 0.054 0.598 78 D N -2.191 118.331 120.400 0.203 0.000 2.652 78 D HA 0.020 4.841 4.640 0.302 0.000 0.285 78 D C -0.905 175.453 176.300 0.097 0.000 1.173 78 D CA -1.032 53.089 54.000 0.202 0.000 0.981 78 D CB 2.804 43.705 40.800 0.169 0.000 1.440 78 D HN -0.540 7.921 8.370 0.152 0.000 0.485 79 L N -1.173 120.054 121.223 0.006 0.000 2.034 79 L HA -0.111 4.151 4.340 -0.130 0.000 0.203 79 L C 1.294 178.185 176.870 0.035 0.000 1.074 79 L CA 1.641 56.423 54.840 -0.097 0.000 0.748 79 L CB 0.474 42.333 42.059 -0.334 0.000 0.905 79 L HN 0.156 8.406 8.230 0.032 0.000 0.439 80 G N -4.159 104.722 108.800 0.135 0.000 1.801 80 G HA2 -0.165 3.947 3.960 0.097 0.000 0.203 80 G HA3 -0.165 3.854 3.960 0.098 0.000 0.203 80 G C -2.320 172.687 174.900 0.178 0.000 2.274 80 G CA -0.169 45.008 45.100 0.128 0.000 1.481 80 G HN -0.469 7.904 8.290 0.196 0.035 0.471 81 S N 2.137 117.984 115.700 0.244 0.000 2.533 81 S HA 0.128 4.726 4.470 -0.013 -0.136 0.271 81 S C -1.820 172.980 174.600 0.333 0.000 1.143 81 S CA -0.963 57.331 58.200 0.158 0.000 0.891 81 S CB 1.846 65.072 63.200 0.043 0.000 1.105 81 S HN -0.337 8.111 8.310 0.230 0.000 0.468 82 F N -0.673 119.264 119.950 -0.022 0.000 3.348 82 F HA 0.238 4.765 4.527 0.001 0.000 0.367 82 F C -1.405 174.430 175.800 0.059 0.000 1.214 82 F CA -0.131 57.867 58.000 -0.003 0.000 1.323 82 F CB 0.792 39.762 39.000 -0.050 0.000 1.721 82 F HN -0.257 7.575 8.300 -0.598 0.108 0.733 83 G N 1.024 109.845 108.800 0.035 0.000 2.630 83 G HA2 -0.198 3.890 3.960 0.102 0.000 0.195 83 G HA3 -0.198 3.817 3.960 0.092 0.000 0.195 83 G C 0.497 175.509 174.900 0.186 0.000 1.493 83 G CA 1.255 46.413 45.100 0.097 0.000 0.890 83 G HN 0.269 8.599 8.290 0.066 0.000 0.475 84 R N 0.161 120.734 120.500 0.123 0.000 2.363 84 R HA 0.149 4.788 4.340 0.095 -0.242 0.236 84 R C 0.240 176.609 176.300 0.115 0.000 0.966 84 R CA -1.261 54.896 56.100 0.095 0.000 1.100 84 R CB 0.375 30.697 30.300 0.037 0.000 1.125 84 R HN 0.111 8.436 8.270 0.092 0.000 0.514 85 G N -1.991 106.905 108.800 0.159 0.000 2.537 85 G HA2 0.193 4.203 3.960 0.083 0.000 0.323 85 G HA3 0.193 4.220 3.960 0.110 0.000 0.323 85 G C -1.533 173.458 174.900 0.152 0.000 1.207 85 G CA -1.208 43.968 45.100 0.126 0.000 0.976 85 G HN -0.497 7.803 8.290 0.195 0.107 0.487 86 Q N -2.171 117.649 119.800 0.033 0.000 0.344 86 Q HA -0.476 3.784 4.340 -0.133 0.000 0.314 86 Q C -0.574 175.359 176.000 -0.110 0.000 1.090 86 Q CA 0.687 56.423 55.803 -0.111 0.000 0.214 86 Q CB 0.083 28.663 28.738 -0.264 0.000 5.645 86 Q HN 0.199 8.481 8.270 0.019 0.000 0.301 87 M N -4.016 115.400 119.600 -0.307 0.000 7.319 87 M HA -0.476 3.807 4.480 -0.329 0.000 0.140 87 M C -0.730 175.565 176.300 -0.009 0.000 0.480 87 M CA 1.878 57.040 55.300 -0.230 0.000 1.311 87 M CB -0.312 32.175 32.600 -0.188 0.000 0.421 87 M HN 0.258 8.284 8.290 -0.441 0.000 0.171 88 Q N -2.699 117.160 119.800 0.098 0.000 2.427 88 Q HA -0.025 4.362 4.340 0.079 0.000 0.394 88 Q C 0.037 176.114 176.000 0.129 0.000 0.566 88 Q CA -0.325 55.535 55.803 0.094 0.000 1.005 88 Q CB 1.364 30.135 28.738 0.056 0.000 0.956 88 Q HN -0.017 8.361 8.270 0.179 0.000 0.447 89 K N 1.128 121.583 120.400 0.092 0.000 2.025 89 K HA -0.019 4.342 4.320 0.070 0.000 0.207 89 K C 0.447 177.111 176.600 0.108 0.000 1.049 89 K CA 4.822 61.158 56.287 0.082 0.000 0.933 89 K CB -1.471 31.061 32.500 0.053 0.000 0.714 89 K HN 0.482 8.775 8.250 0.072 0.000 0.438 90 P HA -0.160 4.308 4.420 0.080 0.000 0.203 90 P C 0.822 178.220 177.300 0.165 0.000 1.202 90 P CA 2.063 65.230 63.100 0.112 0.000 0.917 90 P CB -0.251 31.507 31.700 0.097 0.000 0.750 91 F N -0.528 119.450 119.950 0.047 0.000 2.032 91 F HA -0.494 4.073 4.527 0.067 0.000 0.297 91 F C 2.104 177.999 175.800 0.158 0.000 1.125 91 F CA 3.380 61.425 58.000 0.074 0.000 1.202 91 F CB -0.025 38.987 39.000 0.021 0.000 0.958 91 F HN -0.146 8.320 8.300 0.276 0.000 0.491 92 E N -1.029 119.617 120.200 0.743 0.000 2.068 92 E HA -0.603 4.293 4.350 0.910 0.000 0.207 92 E C 1.759 178.651 176.600 0.487 0.000 1.032 92 E CA 3.577 60.393 56.400 0.693 0.000 0.839 92 E CB -0.475 29.522 29.700 0.495 0.000 0.758 92 E HN 0.201 8.948 8.360 0.645 0.000 0.457 93 E N -1.164 119.203 120.200 0.278 0.000 2.267 93 E HA -0.296 4.163 4.350 0.182 0.000 0.197 93 E C 1.753 178.427 176.600 0.122 0.000 0.998 93 E CA 2.446 58.950 56.400 0.172 0.000 0.830 93 E CB -0.493 29.260 29.700 0.088 0.000 0.751 93 E HN -0.518 7.986 8.360 0.240 0.000 0.491 94 A N -0.841 122.008 122.820 0.048 0.000 1.843 94 A HA -0.119 4.167 4.320 -0.058 0.000 0.213 94 A C 2.035 179.553 177.584 -0.110 0.000 1.202 94 A CA 3.275 55.255 52.037 -0.096 0.000 0.607 94 A CB -0.650 18.169 19.000 -0.302 0.000 0.847 94 A HN 0.474 8.461 8.150 0.085 0.214 0.445 95 T N 1.200 115.664 114.554 -0.151 0.000 2.915 95 T HA -0.306 3.952 4.350 -0.153 0.000 0.269 95 T C 1.758 176.378 174.700 -0.134 0.000 1.071 95 T CA 4.282 66.300 62.100 -0.135 0.000 1.132 95 T CB -0.024 68.828 68.868 -0.025 0.000 0.878 95 T HN -0.338 7.794 8.240 -0.180 0.000 0.479 96 Y N -1.069 119.220 120.300 -0.019 0.000 2.475 96 Y HA -0.197 4.331 4.550 -0.037 0.000 0.289 96 Y C 1.181 177.064 175.900 -0.027 0.000 1.121 96 Y CA 2.398 60.484 58.100 -0.024 0.000 1.257 96 Y CB 0.041 38.498 38.460 -0.005 0.000 1.026 96 Y HN 0.126 8.507 8.280 0.214 0.027 0.555 97 A N -2.495 120.392 122.820 0.113 0.000 1.942 97 A HA -0.111 4.248 4.320 0.064 0.000 0.209 97 A C -0.554 177.035 177.584 0.009 0.000 1.214 97 A CA 1.081 53.150 52.037 0.053 0.000 0.686 97 A CB 0.989 20.012 19.000 0.037 0.000 0.871 97 A HN -0.365 7.682 8.150 0.099 0.162 0.460 98 L N -2.549 118.662 121.223 -0.020 0.000 2.569 98 L HA 0.127 4.452 4.340 -0.026 0.000 0.247 98 L C -1.483 175.359 176.870 -0.047 0.000 1.135 98 L CA -0.237 54.582 54.840 -0.036 0.000 0.812 98 L CB 1.890 43.917 42.059 -0.054 0.000 1.431 98 L HN -0.188 7.913 8.230 -0.029 0.111 0.499 99 K N -2.091 118.280 120.400 -0.047 0.000 3.204 99 K HA 0.139 4.421 4.320 -0.064 0.000 0.196 99 K C -1.685 174.885 176.600 -0.050 0.000 1.229 99 K CA -0.667 55.589 56.287 -0.052 0.000 0.820 99 K CB -0.342 32.133 32.500 -0.041 0.000 1.130 99 K HN -0.071 8.153 8.250 -0.043 0.000 0.569 100 V N -0.627 119.252 119.914 -0.057 0.000 3.584 100 V HA -0.374 3.703 4.120 -0.072 0.000 0.512 100 V C 0.313 176.377 176.094 -0.049 0.000 0.682 100 V CA 0.880 63.144 62.300 -0.060 0.000 2.064 100 V CB -0.287 31.501 31.823 -0.058 0.000 2.486 100 V HN -0.003 8.149 8.190 -0.062 0.000 0.511 101 G N 3.941 112.711 108.800 -0.050 0.000 2.475 101 G HA2 -0.297 3.642 3.960 -0.036 0.000 0.198 101 G HA3 -0.297 3.644 3.960 -0.032 0.000 0.198 101 G C -0.394 174.487 174.900 -0.032 0.000 2.226 101 G CA 0.259 45.336 45.100 -0.037 0.000 1.626 101 G HN 0.204 8.457 8.290 -0.061 0.000 0.534 102 D N 2.369 122.752 120.400 -0.029 0.000 2.269 102 D HA 0.086 4.716 4.640 -0.016 0.000 0.208 102 D C 0.515 176.802 176.300 -0.022 0.000 0.963 102 D CA 1.218 55.206 54.000 -0.021 0.000 0.864 102 D CB 0.494 41.282 40.800 -0.020 0.000 0.936 102 D HN 0.134 8.485 8.370 -0.031 0.000 0.505 103 I N -4.452 116.098 120.570 -0.033 0.000 6.063 103 I HA -0.390 3.752 4.170 -0.046 0.000 0.126 103 I C -1.615 174.490 176.117 -0.019 0.000 1.820 103 I CA 0.098 61.380 61.300 -0.029 0.000 2.040 103 I CB -2.248 35.745 38.000 -0.012 0.000 3.431 103 I HN -0.201 7.953 8.210 -0.042 0.031 0.170 104 S N -2.544 113.132 115.700 -0.039 0.000 3.400 104 S HA -0.290 4.143 4.470 -0.062 0.000 0.854 104 S C -0.852 173.736 174.600 -0.020 0.000 1.167 104 S CA 1.152 59.323 58.200 -0.048 0.000 0.985 104 S CB 0.955 64.112 63.200 -0.072 0.000 0.666 104 S HN -0.306 7.977 8.310 -0.046 0.000 0.276 105 D N 5.888 126.277 120.400 -0.018 0.000 2.639 105 D HA 0.210 4.851 4.640 0.001 0.000 0.233 105 D C -0.611 175.693 176.300 0.007 0.000 1.161 105 D CA -0.713 53.286 54.000 -0.002 0.000 1.003 105 D CB -1.132 39.666 40.800 -0.002 0.000 1.034 105 D HN 0.129 8.482 8.370 -0.028 0.000 0.514 106 I N -3.116 117.464 120.570 0.016 0.000 8.342 106 I HA -0.515 3.677 4.170 0.037 0.000 0.126 106 I C -1.132 175.008 176.117 0.039 0.000 1.849 106 I CA 0.889 62.208 61.300 0.031 0.000 2.049 106 I CB -1.478 36.539 38.000 0.029 0.000 3.803 106 I HN -0.472 7.709 8.210 0.016 0.039 0.173 107 V N 6.907 126.860 119.914 0.064 0.000 2.247 107 V HA 0.148 4.294 4.120 0.043 0.000 0.262 107 V C -1.574 174.609 176.094 0.148 0.000 1.096 107 V CA -0.880 61.468 62.300 0.080 0.000 0.895 107 V CB 0.066 31.937 31.823 0.080 0.000 1.141 107 V HN 0.107 8.344 8.190 0.078 0.000 0.478 108 D N 8.173 128.645 120.400 0.120 0.000 2.467 108 D HA 0.750 5.712 4.640 0.197 -0.204 0.220 108 D C -0.750 175.636 176.300 0.143 0.000 1.103 108 D CA -0.579 53.513 54.000 0.153 0.000 0.886 108 D CB 0.491 41.366 40.800 0.126 0.000 1.025 108 D HN 0.056 8.478 8.370 0.088 0.000 0.514 109 T N 1.349 115.997 114.554 0.156 0.000 2.660 109 T HA 0.042 4.464 4.350 0.121 0.000 0.299 109 T C -1.430 173.319 174.700 0.081 0.000 1.763 109 T CA -1.341 60.822 62.100 0.106 0.000 0.959 109 T CB 1.114 70.026 68.868 0.073 0.000 1.935 109 T HN -0.011 8.296 8.240 0.222 0.067 0.470 110 D N -1.179 119.252 120.400 0.053 0.000 4.541 110 D HA -0.318 4.341 4.640 0.032 0.000 0.226 110 D C 0.110 176.488 176.300 0.130 0.000 0.548 110 D CA 2.832 56.855 54.000 0.039 0.000 1.208 110 D CB -0.667 40.086 40.800 -0.079 0.000 0.737 110 D HN 0.186 8.588 8.370 0.055 0.000 0.401 111 S N 1.463 117.310 115.700 0.244 0.000 2.387 111 S HA 0.001 4.583 4.470 0.187 0.000 0.221 111 S C -0.314 174.454 174.600 0.280 0.000 1.041 111 S CA 1.655 60.014 58.200 0.266 0.000 0.959 111 S CB 1.894 65.267 63.200 0.290 0.000 0.843 111 S HN 0.359 8.826 8.310 0.262 0.000 0.488 112 G N -3.553 105.452 108.800 0.342 0.000 3.326 112 G HA2 0.209 4.452 3.960 0.471 0.000 0.138 112 G HA3 0.209 3.794 3.960 -0.626 0.000 0.138 112 G C -2.981 171.936 174.900 0.028 0.000 1.172 112 G CA 0.614 45.732 45.100 0.029 0.000 1.485 112 G HN -0.510 8.287 8.290 0.844 0.000 0.725 113 V N -0.925 118.815 119.914 -0.290 0.000 2.531 113 V HA 0.796 5.232 4.120 0.205 -0.193 0.301 113 V C -1.442 174.587 176.094 -0.109 0.000 1.034 113 V CA -2.363 59.926 62.300 -0.019 0.000 0.865 113 V CB 1.711 33.445 31.823 -0.149 0.000 0.995 113 V HN -0.156 7.630 8.190 -0.673 0.000 0.424 114 H N 4.870 123.929 119.070 -0.019 0.000 2.949 114 H HA 0.911 5.495 4.556 -0.062 -0.066 0.310 114 H C -1.192 174.163 175.328 0.045 0.000 1.405 114 H CA -2.636 53.418 56.048 0.010 0.000 1.253 114 H CB 5.024 34.869 29.762 0.138 0.000 1.932 114 H HN 1.195 9.581 8.280 0.415 0.144 0.602 115 I N -6.441 114.271 120.570 0.237 0.000 2.599 115 I HA 0.384 4.630 4.170 0.126 0.000 0.285 115 I C -1.534 174.748 176.117 0.274 0.000 1.168 115 I CA -0.869 60.546 61.300 0.191 0.000 1.060 115 I CB 1.795 39.898 38.000 0.172 0.000 1.249 115 I HN -0.254 8.196 8.210 0.268 -0.079 0.442 116 I N 6.614 127.272 120.570 0.148 0.000 3.079 116 I HA 0.139 4.741 4.170 0.358 -0.216 0.295 116 I C -0.497 175.674 176.117 0.090 0.000 1.094 116 I CA 0.051 61.442 61.300 0.153 0.000 1.295 116 I CB 1.536 39.452 38.000 -0.141 0.000 1.443 116 I HN 0.338 8.567 8.210 0.032 0.000 0.607 117 K N 0.691 121.128 120.400 0.061 0.000 2.579 117 K HA 0.073 4.323 4.320 -0.116 0.000 0.283 117 K C -1.961 174.604 176.600 -0.057 0.000 1.069 117 K CA 0.093 56.317 56.287 -0.105 0.000 0.977 117 K CB 2.295 34.547 32.500 -0.413 0.000 1.334 117 K HN -0.353 7.985 8.250 0.147 0.000 0.462 118 R N 3.953 124.419 120.500 -0.056 0.000 1.741 118 R HA 0.233 4.578 4.340 0.008 0.000 0.135 118 R C 0.121 176.390 176.300 -0.052 0.000 2.034 118 R CA 1.742 57.825 56.100 -0.030 0.000 1.732 118 R CB 0.443 30.721 30.300 -0.036 0.000 1.201 118 R HN 0.265 8.492 8.270 -0.071 0.000 0.485 119 T N 0.326 114.848 114.554 -0.053 0.000 2.504 119 T HA -0.158 4.168 4.350 -0.038 0.000 0.243 119 T C -0.066 174.593 174.700 -0.069 0.000 1.206 119 T CA 1.145 63.215 62.100 -0.050 0.000 1.356 119 T CB -0.248 68.594 68.868 -0.043 0.000 0.910 119 T HN 0.067 8.276 8.240 -0.052 0.000 0.393 120 A N 0.000 122.779 122.820 -0.068 0.000 2.254 120 A HA 0.000 4.278 4.320 -0.069 0.000 0.244 120 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 120 A CB 0.000 18.922 19.000 -0.130 0.000 0.831 120 A HN 0.000 8.115 8.150 -0.058 0.000 0.486