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 1q8g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASGVAVSDG VIKVFNDMKV RKSSTPEEVK KRKKAVLFCL SEDKKNIILE DATA SEQUENCE EGKEILVGDV GQTVDDPYAT FVKMLPDKDC RYALYDATYE TKESKKEDLV DATA SEQUENCE FIFWAPESAP LKSKMIYASS KDAIKKKLTG IKHELQANCY EEVKDRCTLA DATA SEQUENCE EKLGGSAVIS LEGKPL 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 A N 3.725 126.546 122.820 0.002 0.000 1.843 2 A HA 0.145 4.467 4.320 0.003 0.000 0.213 2 A C 0.601 178.187 177.584 0.003 0.000 1.239 2 A CA 0.433 52.471 52.037 0.002 0.000 0.606 2 A CB 0.304 19.304 19.000 -0.000 0.000 0.903 2 A HN 0.397 8.547 8.150 0.001 0.000 0.455 3 S N 2.191 117.891 115.700 0.001 0.000 3.530 3 S HA -0.024 4.448 4.470 0.003 0.000 0.279 3 S C -0.314 174.288 174.600 0.003 0.000 1.280 3 S CA -0.585 57.616 58.200 0.000 0.000 0.946 3 S CB -0.471 62.725 63.200 -0.006 0.000 1.501 3 S HN -0.057 8.252 8.310 -0.001 0.000 0.498 4 G N 5.387 114.192 108.800 0.009 0.000 2.916 4 G HA2 0.045 4.010 3.960 0.009 0.000 0.280 4 G HA3 0.045 4.014 3.960 0.015 0.000 0.280 4 G C -2.177 172.733 174.900 0.016 0.000 0.758 4 G CA -0.008 45.099 45.100 0.012 0.000 1.993 4 G HN 0.122 8.391 8.290 0.011 0.027 0.564 5 V N 3.519 123.437 119.914 0.008 0.000 2.963 5 V HA 0.027 4.221 4.120 0.014 -0.065 0.272 5 V C -2.750 173.339 176.094 -0.009 0.000 1.559 5 V CA -0.001 62.302 62.300 0.005 0.000 0.959 5 V CB 3.556 35.383 31.823 0.006 0.000 1.202 5 V HN -0.367 7.793 8.190 0.003 0.032 0.447 6 A N 8.466 131.280 122.820 -0.010 0.000 2.530 6 A HA 0.377 4.681 4.320 -0.025 0.000 0.279 6 A C -1.134 176.436 177.584 -0.023 0.000 1.109 6 A CA -0.688 51.338 52.037 -0.017 0.000 0.763 6 A CB 1.868 20.863 19.000 -0.007 0.000 1.257 6 A HN 0.461 8.491 8.150 -0.002 0.119 0.424 7 V N 3.633 123.520 119.914 -0.045 0.000 2.928 7 V HA -0.302 4.041 4.120 -0.063 -0.260 0.307 7 V C 0.842 176.923 176.094 -0.022 0.000 1.105 7 V CA 1.587 63.855 62.300 -0.054 0.000 1.223 7 V CB 0.402 32.176 31.823 -0.081 0.000 0.930 7 V HN 0.224 8.382 8.190 -0.055 0.000 0.499 8 S N 4.577 120.271 115.700 -0.010 0.000 2.679 8 S HA -0.035 4.439 4.470 0.007 0.000 0.233 8 S C -0.153 174.455 174.600 0.014 0.000 0.951 8 S CA -0.848 57.357 58.200 0.009 0.000 0.973 8 S CB -0.343 62.870 63.200 0.023 0.000 0.778 8 S HN 0.392 8.693 8.310 -0.015 0.000 0.477 9 D N -0.648 119.757 120.400 0.007 0.000 3.821 9 D HA -0.464 4.184 4.640 0.013 0.000 0.204 9 D C 2.223 178.545 176.300 0.037 0.000 1.303 9 D CA 2.820 56.831 54.000 0.018 0.000 2.340 9 D CB -1.842 38.969 40.800 0.019 0.000 1.233 9 D HN 0.244 8.509 8.370 -0.007 0.100 0.420 10 G N 0.133 108.961 108.800 0.046 0.000 2.507 10 G HA2 -0.377 3.623 3.960 0.067 0.000 0.221 10 G HA3 -0.377 3.625 3.960 0.071 0.000 0.221 10 G C 0.847 175.809 174.900 0.104 0.000 1.119 10 G CA 2.198 47.340 45.100 0.070 0.000 0.751 10 G HN 0.429 8.661 8.290 0.038 0.081 0.574 11 V N 1.902 121.863 119.914 0.078 0.000 2.380 11 V HA -0.571 3.653 4.120 0.174 0.000 0.251 11 V C 1.902 178.065 176.094 0.114 0.000 1.063 11 V CA 3.218 65.555 62.300 0.062 0.000 1.055 11 V CB -0.146 31.609 31.823 -0.114 0.000 0.657 11 V HN -0.284 7.905 8.190 0.046 0.028 0.455 12 I N -1.854 118.782 120.570 0.110 0.000 2.500 12 I HA -0.429 3.922 4.170 0.302 0.000 0.252 12 I C 1.347 177.566 176.117 0.170 0.000 1.142 12 I CA 3.185 64.593 61.300 0.180 0.000 1.451 12 I CB -0.286 37.780 38.000 0.111 0.000 1.093 12 I HN 0.464 8.570 8.210 0.068 0.145 0.430 13 K N 1.142 121.615 120.400 0.122 0.000 2.002 13 K HA -0.311 4.048 4.320 0.065 0.000 0.209 13 K C 2.402 179.073 176.600 0.119 0.000 1.048 13 K CA 3.650 59.993 56.287 0.093 0.000 0.930 13 K CB -0.056 32.487 32.500 0.072 0.000 0.714 13 K HN -0.627 7.568 8.250 0.106 0.118 0.438 14 V N -1.269 118.752 119.914 0.178 0.000 2.809 14 V HA -0.289 3.908 4.120 0.128 0.000 0.256 14 V C 0.902 177.171 176.094 0.292 0.000 1.080 14 V CA 2.875 65.297 62.300 0.203 0.000 1.102 14 V CB -0.156 31.807 31.823 0.233 0.000 0.705 14 V HN 0.414 8.607 8.190 0.189 0.110 0.475 15 F N 0.579 120.625 119.950 0.160 0.000 2.473 15 F HA -0.036 4.606 4.527 0.191 0.000 0.294 15 F C 1.035 176.887 175.800 0.087 0.000 1.103 15 F CA 1.126 59.218 58.000 0.153 0.000 1.442 15 F CB 0.555 39.635 39.000 0.134 0.000 1.097 15 F HN -0.740 7.648 8.300 0.393 0.148 0.547 16 N N 0.186 118.854 118.700 -0.053 0.000 2.192 16 N HA -0.418 4.140 4.740 -0.304 0.000 0.188 16 N C 2.177 177.592 175.510 -0.158 0.000 1.013 16 N CA 3.945 56.894 53.050 -0.168 0.000 0.863 16 N CB -0.313 38.143 38.487 -0.051 0.000 0.990 16 N HN 0.403 8.645 8.380 0.102 0.200 0.430 17 D N -1.147 119.212 120.400 -0.069 0.000 2.234 17 D HA -0.079 4.525 4.640 -0.060 0.000 0.205 17 D C 1.359 177.620 176.300 -0.064 0.000 0.962 17 D CA 3.082 57.052 54.000 -0.050 0.000 0.855 17 D CB 0.289 41.085 40.800 -0.007 0.000 0.951 17 D HN -0.462 7.877 8.370 -0.008 0.027 0.500 18 M N -1.747 117.817 119.600 -0.061 0.000 2.193 18 M HA -0.208 4.275 4.480 0.006 0.000 0.265 18 M C 1.820 178.046 176.300 -0.124 0.000 1.071 18 M CA 1.573 56.864 55.300 -0.014 0.000 1.140 18 M CB -0.291 32.445 32.600 0.227 0.000 1.369 18 M HN -0.407 7.699 8.290 -0.045 0.157 0.423 19 K N -1.940 118.231 120.400 -0.382 0.000 2.025 19 K HA -0.146 4.040 4.320 -0.223 0.000 0.207 19 K C 1.797 178.290 176.600 -0.179 0.000 1.049 19 K CA 2.400 58.478 56.287 -0.348 0.000 0.933 19 K CB 0.422 32.572 32.500 -0.584 0.000 0.714 19 K HN -0.164 7.733 8.250 -0.590 0.000 0.438 20 V N -3.681 116.134 119.914 -0.165 0.000 3.608 20 V HA 0.040 4.107 4.120 -0.088 0.000 0.269 20 V C 0.790 176.841 176.094 -0.073 0.000 1.245 20 V CA -0.182 62.057 62.300 -0.101 0.000 1.138 20 V CB 0.499 32.268 31.823 -0.089 0.000 0.841 20 V HN -0.561 7.506 8.190 -0.206 0.000 0.451 21 R N -2.592 117.864 120.500 -0.072 0.000 1.242 21 R HA -0.501 3.847 4.340 -0.045 -0.034 0.031 21 R C -1.579 174.696 176.300 -0.042 0.000 0.958 21 R CA 2.522 58.592 56.100 -0.050 0.000 1.982 21 R CB -1.179 29.095 30.300 -0.043 0.000 0.179 21 R HN -0.071 7.909 8.270 -0.093 0.234 0.729 22 K N -1.615 118.761 120.400 -0.040 0.000 5.422 22 K HA -0.284 4.017 4.320 -0.032 0.000 0.441 22 K C -1.669 174.915 176.600 -0.028 0.000 1.132 22 K CA 0.736 57.004 56.287 -0.033 0.000 1.304 22 K CB -1.706 30.775 32.500 -0.031 0.000 1.710 22 K HN 0.258 8.415 8.250 -0.043 0.068 0.405 23 S N 0.732 116.416 115.700 -0.027 0.000 2.911 23 S HA 0.318 4.775 4.470 -0.023 0.000 0.319 23 S C -0.838 173.749 174.600 -0.021 0.000 1.154 23 S CA -0.625 57.560 58.200 -0.024 0.000 0.857 23 S CB 2.546 65.730 63.200 -0.027 0.000 1.279 23 S HN -0.275 8.018 8.310 -0.028 0.000 0.593 24 S N -0.944 114.744 115.700 -0.020 0.000 6.857 24 S HA 0.021 4.480 4.470 -0.018 0.000 0.074 24 S C -0.960 173.630 174.600 -0.016 0.000 1.363 24 S CA 0.390 58.580 58.200 -0.017 0.000 1.202 24 S CB 0.169 63.359 63.200 -0.015 0.000 1.621 24 S HN 0.293 8.590 8.310 -0.020 0.000 0.554 25 T N 3.222 117.767 114.554 -0.015 0.000 2.814 25 T HA 0.498 4.840 4.350 -0.014 0.000 0.284 25 T C -1.240 173.451 174.700 -0.015 0.000 0.998 25 T CA -1.920 60.172 62.100 -0.014 0.000 0.935 25 T CB 0.075 68.936 68.868 -0.012 0.000 1.167 25 T HN -0.047 8.185 8.240 -0.015 0.000 0.545 26 P HA -0.001 4.409 4.420 -0.017 0.000 0.231 26 P C 0.020 177.311 177.300 -0.014 0.000 1.168 26 P CA 1.524 64.615 63.100 -0.015 0.000 0.779 26 P CB -0.055 31.638 31.700 -0.013 0.000 0.844 27 E N -3.856 116.336 120.200 -0.013 0.000 2.437 27 E HA -0.045 4.297 4.350 -0.012 0.000 0.189 27 E C 0.154 176.746 176.600 -0.014 0.000 1.054 27 E CA 0.691 57.084 56.400 -0.012 0.000 0.874 27 E CB -1.433 28.261 29.700 -0.010 0.000 1.011 27 E HN 0.404 8.704 8.360 -0.012 0.052 0.474 28 E N -2.615 117.576 120.200 -0.016 0.000 2.940 28 E HA 0.091 4.430 4.350 -0.017 0.000 0.203 28 E C 1.945 178.532 176.600 -0.022 0.000 0.995 28 E CA 0.803 57.192 56.400 -0.018 0.000 1.396 28 E CB 2.074 31.764 29.700 -0.017 0.000 1.310 28 E HN -0.604 7.650 8.360 -0.016 0.096 0.613 29 V N -1.491 118.410 119.914 -0.023 0.000 2.453 29 V HA -0.548 3.555 4.120 -0.029 0.000 0.252 29 V C 0.891 176.967 176.094 -0.029 0.000 1.068 29 V CA 4.117 66.400 62.300 -0.027 0.000 1.070 29 V CB -0.257 31.550 31.823 -0.027 0.000 0.664 29 V HN -0.352 7.826 8.190 -0.021 0.000 0.461 30 K N -2.884 117.501 120.400 -0.025 0.000 2.217 30 K HA -0.264 4.039 4.320 -0.028 0.000 0.202 30 K C 0.844 177.427 176.600 -0.028 0.000 1.051 30 K CA 2.119 58.391 56.287 -0.025 0.000 0.952 30 K CB -0.565 31.923 32.500 -0.020 0.000 0.736 30 K HN -0.356 7.850 8.250 -0.022 0.031 0.453 31 K N 0.539 120.924 120.400 -0.026 0.000 3.165 31 K HA 0.006 4.309 4.320 -0.028 0.000 0.259 31 K C -1.323 175.257 176.600 -0.033 0.000 1.282 31 K CA -1.320 54.950 56.287 -0.027 0.000 1.259 31 K CB -0.808 31.680 32.500 -0.021 0.000 1.546 31 K HN -0.196 7.881 8.250 -0.024 0.159 0.384 32 R N 1.070 121.545 120.500 -0.042 0.000 2.393 32 R HA 0.110 4.425 4.340 -0.041 0.000 0.310 32 R C -1.099 175.161 176.300 -0.067 0.000 0.968 32 R CA -1.383 54.687 56.100 -0.049 0.000 0.867 32 R CB 2.422 32.691 30.300 -0.051 0.000 1.124 32 R HN -0.579 7.573 8.270 -0.043 0.092 0.450 33 K N 6.543 126.904 120.400 -0.064 0.000 2.436 33 K HA -0.104 4.321 4.320 -0.086 -0.157 0.282 33 K C -0.405 176.113 176.600 -0.137 0.000 1.044 33 K CA 0.975 57.210 56.287 -0.086 0.000 1.028 33 K CB -0.448 32.011 32.500 -0.067 0.000 0.919 33 K HN 0.522 8.743 8.250 -0.047 0.000 0.474 34 K N 3.491 123.765 120.400 -0.210 0.000 2.372 34 K HA -0.006 4.075 4.320 -0.398 0.000 0.200 34 K C -1.359 174.903 176.600 -0.563 0.000 1.022 34 K CA -0.418 55.607 56.287 -0.437 0.000 1.125 34 K CB 1.121 33.319 32.500 -0.504 0.000 0.855 34 K HN 0.837 8.921 8.250 -0.168 0.065 0.524 35 A N -1.678 121.013 122.820 -0.214 0.000 2.001 35 A HA 0.146 4.522 4.320 0.009 -0.051 0.259 35 A C -2.356 175.216 177.584 -0.020 0.000 1.410 35 A CA 0.108 52.146 52.037 0.001 0.000 1.208 35 A CB 0.597 19.782 19.000 0.308 0.000 1.163 35 A HN -0.628 7.352 8.150 -0.162 0.072 0.651 36 V N -0.084 119.726 119.914 -0.173 0.000 2.359 36 V HA -0.011 3.913 4.120 -0.327 0.000 0.248 36 V C -0.856 174.792 176.094 -0.744 0.000 1.091 36 V CA -0.198 61.830 62.300 -0.453 0.000 1.103 36 V CB -1.230 30.254 31.823 -0.566 0.000 1.176 36 V HN -0.451 7.658 8.190 -0.135 0.000 0.488 37 L N 6.779 127.768 121.223 -0.391 0.000 2.433 37 L HA 0.116 4.579 4.340 -0.127 -0.199 0.284 37 L C 0.027 176.740 176.870 -0.262 0.000 1.120 37 L CA -0.383 54.305 54.840 -0.252 0.000 0.879 37 L CB -1.885 40.072 42.059 -0.170 0.000 1.232 37 L HN -0.521 7.556 8.230 -0.255 0.000 0.454 38 F N 4.278 124.294 119.950 0.110 0.000 2.181 38 F HA -0.057 4.523 4.527 0.089 0.000 0.285 38 F C 0.353 176.262 175.800 0.183 0.000 1.134 38 F CA 0.495 58.578 58.000 0.138 0.000 1.139 38 F CB 1.207 40.299 39.000 0.154 0.000 1.614 38 F HN -0.431 7.816 8.300 0.077 0.099 0.519 39 C N -8.331 111.226 119.300 0.428 0.000 3.224 39 C HA 0.224 4.890 4.460 0.344 0.000 0.348 39 C C -2.078 173.068 174.990 0.260 0.000 1.242 39 C CA -1.958 57.242 59.018 0.304 0.000 1.180 39 C CB 2.464 30.307 27.740 0.171 0.000 1.458 39 C HN 0.561 9.064 8.230 0.455 0.000 0.485 40 L N 0.449 121.807 121.223 0.224 0.000 2.439 40 L HA 0.051 4.498 4.340 0.179 0.000 0.269 40 L C 0.465 177.401 176.870 0.111 0.000 1.179 40 L CA 0.344 55.286 54.840 0.170 0.000 0.828 40 L CB 0.795 42.947 42.059 0.155 0.000 1.106 40 L HN 0.506 8.862 8.230 0.210 0.000 0.467 41 S N 2.673 118.425 115.700 0.087 0.000 2.632 41 S HA -0.140 4.370 4.470 0.066 0.000 0.254 41 S C 0.884 175.515 174.600 0.052 0.000 1.291 41 S CA -0.097 58.141 58.200 0.064 0.000 0.974 41 S CB 1.345 64.575 63.200 0.050 0.000 1.016 41 S HN 0.084 8.445 8.310 0.085 0.000 0.579 42 E N -0.673 119.551 120.200 0.041 0.000 2.112 42 E HA -0.189 4.181 4.350 0.033 0.000 0.190 42 E C 1.081 177.698 176.600 0.029 0.000 0.979 42 E CA 2.556 58.975 56.400 0.032 0.000 0.814 42 E CB -0.066 29.650 29.700 0.027 0.000 0.762 42 E HN 0.289 8.673 8.360 0.039 0.000 0.460 43 D N -2.936 117.481 120.400 0.029 0.000 2.309 43 D HA -0.147 4.506 4.640 0.021 0.000 0.212 43 D C -0.588 175.728 176.300 0.028 0.000 0.968 43 D CA 1.313 55.328 54.000 0.025 0.000 0.882 43 D CB 0.496 41.309 40.800 0.022 0.000 0.918 43 D HN 0.061 8.449 8.370 0.030 0.000 0.503 44 K N -6.877 113.544 120.400 0.036 0.000 3.251 44 K HA -0.340 4.011 4.320 0.052 0.000 0.282 44 K C -1.519 175.107 176.600 0.042 0.000 1.201 44 K CA 0.818 57.130 56.287 0.042 0.000 0.827 44 K CB -2.813 29.706 32.500 0.032 0.000 1.286 44 K HN -0.304 7.802 8.250 0.040 0.167 0.503 45 K N -8.165 112.259 120.400 0.040 0.000 2.887 45 K HA 0.165 4.627 4.320 0.038 -0.119 0.165 45 K C -1.990 174.625 176.600 0.026 0.000 1.121 45 K CA -0.342 55.964 56.287 0.032 0.000 1.128 45 K CB 1.467 33.981 32.500 0.023 0.000 0.763 45 K HN -0.681 7.572 8.250 0.040 0.021 0.422 46 N N -0.491 118.229 118.700 0.033 0.000 2.581 46 N HA 0.263 5.182 4.740 0.009 -0.174 0.279 46 N C -1.802 173.726 175.510 0.029 0.000 1.124 46 N CA -1.010 52.053 53.050 0.023 0.000 0.833 46 N CB 2.878 41.379 38.487 0.024 0.000 1.338 46 N HN -0.610 7.798 8.380 0.046 0.000 0.533 47 I N 3.029 123.598 120.570 -0.002 0.000 2.664 47 I HA -0.186 4.005 4.170 0.035 0.000 0.284 47 I C -0.936 175.175 176.117 -0.011 0.000 1.154 47 I CA 0.214 61.496 61.300 -0.029 0.000 1.402 47 I CB -2.352 35.544 38.000 -0.174 0.000 1.395 47 I HN 0.424 8.539 8.210 -0.021 0.083 0.545 48 I N 3.288 123.894 120.570 0.060 0.000 3.322 48 I HA 0.699 4.910 4.170 0.069 0.000 0.313 48 I C -2.401 173.840 176.117 0.206 0.000 1.129 48 I CA -2.135 59.223 61.300 0.098 0.000 0.963 48 I CB 3.236 41.290 38.000 0.089 0.000 1.273 48 I HN 0.034 8.306 8.210 0.102 0.000 0.473 49 L N -6.097 115.262 121.223 0.227 0.000 2.304 49 L HA 0.422 5.029 4.340 0.445 0.000 0.268 49 L C -1.045 175.907 176.870 0.137 0.000 1.010 49 L CA -1.231 53.787 54.840 0.296 0.000 0.813 49 L CB 1.966 44.224 42.059 0.331 0.000 1.315 49 L HN -0.289 8.039 8.230 0.164 0.000 0.445 50 E N -0.483 119.753 120.200 0.061 0.000 2.232 50 E HA 0.172 4.547 4.350 0.042 0.000 0.265 50 E C -0.581 176.016 176.600 -0.005 0.000 1.001 50 E CA -0.660 55.752 56.400 0.021 0.000 0.870 50 E CB 2.035 31.732 29.700 -0.006 0.000 1.175 50 E HN 0.039 8.404 8.360 0.008 0.000 0.407 51 E N 1.240 121.439 120.200 -0.002 0.000 2.332 51 E HA 0.150 4.494 4.350 -0.010 0.000 0.202 51 E C 0.592 177.182 176.600 -0.017 0.000 0.877 51 E CA 0.838 57.234 56.400 -0.007 0.000 0.979 51 E CB 0.200 29.902 29.700 0.005 0.000 0.969 51 E HN 0.299 8.661 8.360 0.004 0.000 0.495 52 G N -0.675 108.115 108.800 -0.016 0.000 3.609 52 G HA2 0.046 3.994 3.960 -0.020 0.000 0.280 52 G HA3 0.046 3.998 3.960 -0.014 0.000 0.280 52 G C -0.224 174.656 174.900 -0.032 0.000 1.155 52 G CA -0.086 45.002 45.100 -0.020 0.000 0.876 52 G HN -0.213 8.071 8.290 -0.010 0.000 0.535 53 K N -0.502 119.870 120.400 -0.047 0.000 2.950 53 K HA 0.215 4.498 4.320 -0.061 0.000 0.199 53 K C -2.357 174.186 176.600 -0.095 0.000 1.144 53 K CA 0.258 56.504 56.287 -0.068 0.000 0.983 53 K CB 0.878 33.335 32.500 -0.072 0.000 1.187 53 K HN -0.388 7.746 8.250 -0.049 0.087 0.595 54 E N -2.437 117.718 120.200 -0.076 0.000 2.466 54 E HA 0.276 4.753 4.350 -0.105 -0.190 0.308 54 E C -1.433 175.136 176.600 -0.053 0.000 0.933 54 E CA -1.174 55.175 56.400 -0.087 0.000 0.800 54 E CB 0.849 30.488 29.700 -0.103 0.000 1.434 54 E HN -0.312 8.014 8.360 -0.056 0.000 0.389 55 I N 3.723 124.275 120.570 -0.030 0.000 2.720 55 I HA -0.099 4.061 4.170 -0.016 0.000 0.287 55 I C -0.356 175.724 176.117 -0.062 0.000 1.090 55 I CA 0.271 61.559 61.300 -0.020 0.000 1.384 55 I CB 1.100 39.121 38.000 0.037 0.000 1.420 55 I HN -0.263 7.940 8.210 -0.011 0.000 0.575 56 L N 1.030 122.220 121.223 -0.055 0.000 2.341 56 L HA 0.555 5.036 4.340 -0.089 -0.194 0.267 56 L C -0.178 176.642 176.870 -0.083 0.000 1.022 56 L CA -0.841 53.957 54.840 -0.071 0.000 0.844 56 L CB 2.066 44.098 42.059 -0.046 0.000 1.436 56 L HN -0.207 8.003 8.230 -0.032 0.000 0.483 57 V N -7.455 112.412 119.914 -0.078 0.000 2.788 57 V HA 0.277 4.349 4.120 -0.080 0.000 0.241 57 V C 1.722 177.795 176.094 -0.035 0.000 1.083 57 V CA 1.193 63.451 62.300 -0.070 0.000 1.103 57 V CB 0.699 32.476 31.823 -0.077 0.000 0.800 57 V HN 0.144 8.293 8.190 -0.069 0.000 0.476 58 G N 0.637 109.418 108.800 -0.032 0.000 2.498 58 G HA2 -0.370 3.579 3.960 -0.018 0.000 0.219 58 G HA3 -0.370 3.615 3.960 -0.020 -0.037 0.219 58 G C 0.385 175.278 174.900 -0.011 0.000 1.119 58 G CA 2.444 47.532 45.100 -0.020 0.000 0.766 58 G HN 0.540 8.807 8.290 -0.038 0.000 0.552 59 D N 1.614 122.008 120.400 -0.010 0.000 2.218 59 D HA -0.288 4.351 4.640 -0.001 0.000 0.204 59 D C 2.121 178.427 176.300 0.010 0.000 0.976 59 D CA 2.966 56.966 54.000 -0.000 0.000 0.853 59 D CB -0.698 40.103 40.800 0.002 0.000 0.939 59 D HN -0.000 8.306 8.370 -0.018 0.053 0.481 60 V N -1.740 118.181 119.914 0.013 0.000 2.568 60 V HA -0.479 3.737 4.120 0.034 -0.075 0.253 60 V C 1.416 177.519 176.094 0.016 0.000 1.072 60 V CA 3.646 65.960 62.300 0.023 0.000 1.084 60 V CB -0.202 31.637 31.823 0.027 0.000 0.676 60 V HN -0.269 7.784 8.190 0.005 0.140 0.469 61 G N -4.836 103.969 108.800 0.008 0.000 2.781 61 G HA2 0.070 4.035 3.960 0.008 0.000 0.208 61 G HA3 0.070 4.031 3.960 0.002 0.000 0.208 61 G C -0.188 174.714 174.900 0.004 0.000 1.099 61 G CA -0.114 44.989 45.100 0.005 0.000 0.776 61 G HN -0.521 7.629 8.290 0.004 0.142 0.532 62 Q N -0.106 119.695 119.800 0.002 0.000 1.858 62 Q HA -0.186 4.154 4.340 -0.000 0.000 0.224 62 Q C 0.889 176.891 176.000 0.004 0.000 0.980 62 Q CA 2.590 58.394 55.803 0.001 0.000 0.868 62 Q CB 0.572 29.309 28.738 -0.002 0.000 0.920 62 Q HN -0.257 7.923 8.270 0.002 0.091 0.427 63 T N -3.982 110.575 114.554 0.005 0.000 2.989 63 T HA 0.128 4.482 4.350 0.007 0.000 0.250 63 T C 0.389 175.096 174.700 0.012 0.000 0.981 63 T CA -0.265 61.839 62.100 0.007 0.000 0.980 63 T CB 1.393 70.264 68.868 0.005 0.000 1.133 63 T HN -0.178 8.065 8.240 0.005 0.000 0.489 64 V N 2.747 122.670 119.914 0.015 0.000 2.834 64 V HA -0.088 4.046 4.120 0.023 0.000 0.301 64 V C -1.556 174.554 176.094 0.028 0.000 1.066 64 V CA 0.436 62.750 62.300 0.024 0.000 1.052 64 V CB 0.934 32.775 31.823 0.029 0.000 1.021 64 V HN -0.419 7.779 8.190 0.012 0.000 0.480 65 D N 0.359 120.780 120.400 0.035 0.000 2.422 65 D HA 0.016 4.820 4.640 0.032 -0.145 0.218 65 D C -1.197 175.136 176.300 0.055 0.000 1.047 65 D CA 0.556 54.579 54.000 0.038 0.000 0.885 65 D CB 1.533 42.352 40.800 0.032 0.000 1.035 65 D HN 0.077 8.469 8.370 0.036 0.000 0.502 66 D N -1.698 118.744 120.400 0.070 0.000 2.375 66 D HA 0.494 5.354 4.640 0.112 -0.153 0.241 66 D C -1.310 175.071 176.300 0.136 0.000 1.361 66 D CA -2.225 51.838 54.000 0.105 0.000 0.995 66 D CB 1.837 42.698 40.800 0.101 0.000 1.312 66 D HN -0.402 8.005 8.370 0.061 0.000 0.576 67 P HA -0.031 4.476 4.420 0.146 0.000 0.217 67 P C 0.878 178.387 177.300 0.347 0.000 1.151 67 P CA 1.323 64.548 63.100 0.208 0.000 0.828 67 P CB 0.795 32.598 31.700 0.171 0.000 0.788 68 Y N -1.816 118.626 120.300 0.238 0.000 2.298 68 Y HA -0.526 4.135 4.550 0.184 0.000 0.287 68 Y C 0.920 176.875 175.900 0.093 0.000 1.164 68 Y CA 2.322 60.494 58.100 0.120 0.000 1.229 68 Y CB -0.608 37.812 38.460 -0.067 0.000 0.977 68 Y HN -0.571 8.194 8.280 0.458 -0.210 0.538 69 A N -3.852 119.032 122.820 0.106 0.000 1.930 69 A HA -0.204 4.062 4.320 -0.089 0.000 0.215 69 A C 1.727 179.321 177.584 0.016 0.000 1.176 69 A CA 2.909 54.949 52.037 0.005 0.000 0.632 69 A CB -0.844 18.179 19.000 0.038 0.000 0.819 69 A HN -0.608 7.510 8.150 0.184 0.142 0.445 70 T N 2.265 116.865 114.554 0.077 0.000 2.833 70 T HA -0.332 4.030 4.350 0.020 0.000 0.269 70 T C 1.430 176.153 174.700 0.039 0.000 1.054 70 T CA 3.890 66.023 62.100 0.056 0.000 1.135 70 T CB -0.468 68.445 68.868 0.076 0.000 0.869 70 T HN -0.401 7.802 8.240 0.120 0.109 0.466 71 F N 2.940 122.851 119.950 -0.065 0.000 1.982 71 F HA -0.439 4.037 4.527 -0.086 0.000 0.296 71 F C 0.927 176.552 175.800 -0.292 0.000 1.199 71 F CA 4.127 62.048 58.000 -0.132 0.000 1.174 71 F CB -0.035 38.915 39.000 -0.083 0.000 0.963 71 F HN -0.600 7.844 8.300 0.271 0.019 0.495 72 V N -2.264 117.504 119.914 -0.244 0.000 2.511 72 V HA -0.534 3.061 4.120 -0.875 0.000 0.257 72 V C 2.527 178.392 176.094 -0.382 0.000 1.088 72 V CA 3.335 65.308 62.300 -0.545 0.000 1.098 72 V CB -1.236 30.295 31.823 -0.486 0.000 0.674 72 V HN -0.140 8.031 8.190 -0.033 0.000 0.470 73 K N -0.062 120.234 120.400 -0.173 0.000 2.009 73 K HA -0.246 4.099 4.320 0.041 0.000 0.210 73 K C 0.941 177.497 176.600 -0.073 0.000 1.049 73 K CA 2.780 59.036 56.287 -0.051 0.000 0.929 73 K CB -0.117 32.365 32.500 -0.030 0.000 0.714 73 K HN -0.450 7.592 8.250 -0.148 0.119 0.440 74 M N -6.125 113.374 119.600 -0.167 0.000 2.738 74 M HA 0.228 4.661 4.480 -0.078 0.000 0.295 74 M C -1.466 174.670 176.300 -0.274 0.000 1.266 74 M CA -0.478 54.728 55.300 -0.158 0.000 0.985 74 M CB -0.532 31.987 32.600 -0.135 0.000 1.365 74 M HN -0.376 7.788 8.290 -0.210 0.000 0.492 75 L N 1.622 122.608 121.223 -0.395 0.000 3.083 75 L HA 0.553 4.618 4.340 -0.458 0.000 0.286 75 L C -2.625 174.068 176.870 -0.294 0.000 1.307 75 L CA -2.382 52.069 54.840 -0.648 0.000 0.897 75 L CB 0.613 41.860 42.059 -1.353 0.000 1.306 75 L HN -0.555 7.273 8.230 -0.338 0.200 0.569 76 P HA -0.084 4.710 4.420 0.625 0.000 0.270 76 P C -0.081 177.597 177.300 0.629 0.000 1.216 76 P CA -0.532 62.814 63.100 0.409 0.000 0.788 76 P CB 0.871 32.718 31.700 0.245 0.000 0.883 77 D N -1.223 119.510 120.400 0.555 0.000 2.349 77 D HA -0.200 4.617 4.640 0.293 0.000 0.215 77 D C -0.204 176.104 176.300 0.012 0.000 1.016 77 D CA 1.746 55.931 54.000 0.308 0.000 0.870 77 D CB -0.139 40.847 40.800 0.309 0.000 0.917 77 D HN 0.459 9.155 8.370 0.543 0.000 0.524 78 K N -5.749 114.687 120.400 0.059 0.000 2.372 78 K HA 0.162 4.443 4.320 -0.065 0.000 0.200 78 K C -1.033 175.538 176.600 -0.048 0.000 1.022 78 K CA -1.107 55.169 56.287 -0.018 0.000 1.125 78 K CB -0.525 31.983 32.500 0.013 0.000 0.855 78 K HN -0.143 8.134 8.250 0.153 0.064 0.524 79 D N 1.247 121.620 120.400 -0.045 0.000 2.443 79 D HA 0.118 4.713 4.640 -0.075 0.000 0.281 79 D C -1.480 174.691 176.300 -0.215 0.000 1.210 79 D CA -0.220 53.746 54.000 -0.057 0.000 0.875 79 D CB 0.596 41.426 40.800 0.049 0.000 1.125 79 D HN -0.704 7.601 8.370 0.010 0.071 0.503 80 C N 2.724 121.771 119.300 -0.423 0.000 2.648 80 C HA -0.276 3.584 4.460 -1.152 -0.091 0.406 80 C C -0.976 173.670 174.990 -0.573 0.000 1.406 80 C CA 0.458 59.022 59.018 -0.757 0.000 1.610 80 C CB -0.107 27.182 27.740 -0.752 0.000 2.451 80 C HN 0.269 8.301 8.230 -0.331 0.000 0.608 81 R N 4.794 124.980 120.500 -0.524 0.000 2.906 81 R HA 0.295 4.578 4.340 -0.094 0.000 0.258 81 R C -1.902 174.357 176.300 -0.069 0.000 1.156 81 R CA -2.117 53.895 56.100 -0.147 0.000 0.996 81 R CB 3.767 34.134 30.300 0.113 0.000 1.259 81 R HN -0.184 7.727 8.270 -0.598 0.000 0.462 82 Y N -3.550 117.000 120.300 0.418 0.000 2.596 82 Y HA 0.254 5.066 4.550 0.436 0.000 0.326 82 Y C -0.494 175.686 175.900 0.467 0.000 1.167 82 Y CA -1.002 57.391 58.100 0.489 0.000 1.246 82 Y CB 2.833 41.574 38.460 0.468 0.000 1.347 82 Y HN -0.470 8.156 8.280 0.576 0.000 0.515 83 A N -3.656 119.456 122.820 0.487 0.000 2.581 83 A HA 0.244 4.904 4.320 0.106 -0.277 0.294 83 A C -2.488 175.033 177.584 -0.105 0.000 1.035 83 A CA -0.160 52.029 52.037 0.254 0.000 0.684 83 A CB 2.458 21.823 19.000 0.607 0.000 1.282 83 A HN 0.141 8.537 8.150 0.411 0.000 0.417 84 L N 0.700 121.884 121.223 -0.065 0.000 2.454 84 L HA 0.285 4.715 4.340 -0.077 -0.137 0.258 84 L C -1.356 175.544 176.870 0.050 0.000 1.025 84 L CA -0.564 54.235 54.840 -0.068 0.000 0.901 84 L CB 1.414 43.439 42.059 -0.057 0.000 1.210 84 L HN 0.081 8.296 8.230 -0.025 0.000 0.457 85 Y N 5.591 125.862 120.300 -0.049 0.000 2.307 85 Y HA 0.145 4.779 4.550 -0.067 -0.124 0.324 85 Y C -1.842 174.048 175.900 -0.015 0.000 1.238 85 Y CA -1.007 57.041 58.100 -0.087 0.000 1.280 85 Y CB 3.549 41.859 38.460 -0.250 0.000 1.248 85 Y HN 0.258 8.643 8.280 0.174 0.000 0.508 86 D N 4.251 124.634 120.400 -0.029 0.000 2.349 86 D HA 0.252 4.973 4.640 0.134 0.000 0.232 86 D C -1.017 175.439 176.300 0.260 0.000 1.071 86 D CA -0.770 53.279 54.000 0.083 0.000 0.832 86 D CB 1.579 42.340 40.800 -0.065 0.000 1.086 86 D HN -0.081 7.857 8.370 -0.720 0.000 0.504 87 A N 5.958 128.928 122.820 0.251 0.000 3.051 87 A HA -0.004 4.446 4.320 0.217 0.000 0.275 87 A C -0.231 177.499 177.584 0.242 0.000 1.900 87 A CA -0.106 52.085 52.037 0.256 0.000 1.496 87 A CB -1.332 17.831 19.000 0.271 0.000 1.013 87 A HN 0.269 8.431 8.150 0.219 0.119 0.611 88 T N 7.963 122.612 114.554 0.158 0.000 4.104 88 T HA 0.245 4.806 4.350 -0.054 -0.244 0.285 88 T C -0.796 173.933 174.700 0.048 0.000 1.346 88 T CA 0.171 62.291 62.100 0.035 0.000 1.158 88 T CB -1.167 67.710 68.868 0.014 0.000 1.290 88 T HN 0.226 8.547 8.240 0.215 0.048 0.975 89 Y N 1.834 122.133 120.300 -0.002 0.000 2.518 89 Y HA 0.572 5.206 4.550 -0.021 -0.097 0.332 89 Y C -1.510 174.386 175.900 -0.007 0.000 1.276 89 Y CA -3.614 54.477 58.100 -0.015 0.000 1.418 89 Y CB 1.877 40.320 38.460 -0.028 0.000 1.527 89 Y HN -0.154 8.025 8.280 -0.093 0.046 0.549 90 E N -0.426 119.868 120.200 0.157 0.000 2.580 90 E HA 0.348 4.633 4.350 -0.108 0.000 0.248 90 E C -0.787 175.915 176.600 0.170 0.000 1.018 90 E CA -0.942 55.485 56.400 0.045 0.000 0.775 90 E CB 2.854 32.566 29.700 0.021 0.000 1.378 90 E HN 0.432 8.875 8.360 0.320 0.109 0.401 91 T N 5.042 119.728 114.554 0.220 0.000 2.754 91 T HA 0.033 4.572 4.350 0.200 -0.069 0.286 91 T C 0.331 175.088 174.700 0.095 0.000 0.997 91 T CA -0.732 61.495 62.100 0.211 0.000 0.982 91 T CB 1.555 70.601 68.868 0.297 0.000 1.027 91 T HN -0.011 8.295 8.240 0.110 0.000 0.529 92 K N 4.454 124.898 120.400 0.073 0.000 2.408 92 K HA -0.192 4.150 4.320 0.037 0.000 0.231 92 K C -0.633 175.988 176.600 0.035 0.000 1.261 92 K CA 1.825 58.138 56.287 0.043 0.000 1.193 92 K CB -1.381 31.140 32.500 0.034 0.000 1.431 92 K HN 0.398 8.695 8.250 0.078 0.000 0.243 93 E N 0.090 120.308 120.200 0.029 0.000 1.555 93 E HA 0.002 4.361 4.350 0.013 0.000 0.232 93 E C -1.356 175.245 176.600 0.002 0.000 1.063 93 E CA 0.272 56.682 56.400 0.017 0.000 1.393 93 E CB 1.748 31.463 29.700 0.025 0.000 4.318 93 E HN 0.694 9.008 8.360 0.030 0.064 0.821 94 S N -2.951 112.744 115.700 -0.008 0.000 2.645 94 S HA 0.149 4.598 4.470 -0.036 0.000 0.268 94 S C -2.088 172.452 174.600 -0.101 0.000 1.110 94 S CA -0.316 57.858 58.200 -0.042 0.000 0.823 94 S CB 2.786 65.961 63.200 -0.041 0.000 1.091 94 S HN -0.637 7.677 8.310 0.008 0.000 0.466 95 K N -0.510 119.808 120.400 -0.136 0.000 2.218 95 K HA 0.193 4.461 4.320 -0.323 -0.141 0.276 95 K C -0.534 175.867 176.600 -0.331 0.000 1.022 95 K CA -0.231 55.908 56.287 -0.247 0.000 0.946 95 K CB 0.929 33.330 32.500 -0.165 0.000 1.000 95 K HN 0.144 8.335 8.250 -0.098 0.000 0.468 96 K N 0.999 121.026 120.400 -0.622 0.000 2.433 96 K HA 0.290 4.452 4.320 -0.263 0.000 0.252 96 K C -1.922 174.455 176.600 -0.372 0.000 1.015 96 K CA -1.400 54.593 56.287 -0.490 0.000 0.860 96 K CB 4.289 36.492 32.500 -0.495 0.000 1.359 96 K HN 0.119 7.809 8.250 -0.933 0.000 0.452 97 E N -0.594 119.531 120.200 -0.124 0.000 2.302 97 E HA 0.279 4.782 4.350 0.023 -0.138 0.263 97 E C -1.782 174.857 176.600 0.066 0.000 0.897 97 E CA -0.833 55.561 56.400 -0.010 0.000 0.809 97 E CB 2.686 32.367 29.700 -0.031 0.000 1.270 97 E HN 0.184 8.491 8.360 -0.087 0.000 0.410 98 D N 4.931 125.425 120.400 0.156 0.000 2.441 98 D HA 0.186 4.859 4.640 0.056 0.000 0.231 98 D C -0.534 175.855 176.300 0.148 0.000 1.073 98 D CA -0.695 53.396 54.000 0.151 0.000 0.850 98 D CB 1.179 42.161 40.800 0.304 0.000 1.062 98 D HN 0.198 8.650 8.370 0.211 0.044 0.524 99 L N 5.603 126.876 121.223 0.083 0.000 2.654 99 L HA -0.155 4.549 4.340 0.150 -0.273 0.271 99 L C -0.758 176.240 176.870 0.213 0.000 1.169 99 L CA 1.020 55.945 54.840 0.141 0.000 0.947 99 L CB -0.421 41.725 42.059 0.144 0.000 1.232 99 L HN 0.700 8.944 8.230 0.023 0.000 0.486 100 V N -2.748 117.318 119.914 0.253 0.000 2.350 100 V HA 0.390 4.616 4.120 0.358 0.109 0.285 100 V C -1.454 174.841 176.094 0.336 0.000 1.014 100 V CA -2.498 59.984 62.300 0.305 0.000 0.831 100 V CB 1.519 33.489 31.823 0.244 0.000 1.000 100 V HN 0.792 9.121 8.190 0.233 0.000 0.433 101 F N 9.333 129.444 119.950 0.269 0.000 2.616 101 F HA -0.058 4.766 4.527 0.313 -0.110 0.331 101 F C -0.304 175.743 175.800 0.412 0.000 1.309 101 F CA -0.732 57.464 58.000 0.326 0.000 1.068 101 F CB -0.743 38.449 39.000 0.320 0.000 1.464 101 F HN -0.299 8.312 8.300 0.517 0.000 0.667 102 I N 7.500 128.355 120.570 0.474 0.000 2.886 102 I HA -0.288 4.319 4.170 0.429 -0.180 0.293 102 I C -0.409 176.150 176.117 0.737 0.000 1.157 102 I CA -0.619 60.971 61.300 0.484 0.000 1.472 102 I CB -2.651 35.482 38.000 0.222 0.000 1.492 102 I HN 0.042 8.403 8.210 0.278 0.016 0.652 103 F N 8.212 128.529 119.950 0.611 0.000 2.556 103 F HA -0.021 5.003 4.527 0.830 0.000 0.344 103 F C -0.318 175.794 175.800 0.520 0.000 1.255 103 F CA -0.395 57.979 58.000 0.623 0.000 1.091 103 F CB -0.467 38.792 39.000 0.432 0.000 1.325 103 F HN 0.319 9.015 8.300 0.840 0.108 0.627 104 W N 7.965 129.368 121.300 0.172 0.000 2.581 104 W HA -0.048 4.643 4.660 0.050 0.000 0.359 104 W C -2.333 173.972 176.519 -0.357 0.000 1.167 104 W CA -0.760 56.558 57.345 -0.045 0.000 1.517 104 W CB 0.022 29.414 29.460 -0.113 0.000 1.519 104 W HN -0.208 8.273 8.180 0.501 0.000 0.431 105 A N 7.850 130.414 122.820 -0.426 0.000 2.978 105 A HA 0.589 4.247 4.320 -1.104 0.000 0.341 105 A C -2.833 174.322 177.584 -0.714 0.000 1.105 105 A CA -3.313 48.303 52.037 -0.701 0.000 0.819 105 A CB 1.137 20.026 19.000 -0.184 0.000 1.080 105 A HN -0.093 8.082 8.150 0.042 0.000 0.476 106 P HA 0.050 4.113 4.420 -0.595 0.000 0.274 106 P C -0.207 176.851 177.300 -0.403 0.000 1.291 106 P CA -0.203 62.413 63.100 -0.807 0.000 0.815 106 P CB 0.123 31.244 31.700 -0.964 0.000 0.897 107 E N 4.987 125.051 120.200 -0.227 0.000 2.284 107 E HA -0.323 3.945 4.350 -0.137 0.000 0.200 107 E C 0.563 177.094 176.600 -0.115 0.000 1.008 107 E CA 2.551 58.870 56.400 -0.134 0.000 0.829 107 E CB -0.451 29.209 29.700 -0.067 0.000 0.744 107 E HN 0.413 8.660 8.360 -0.189 0.000 0.491 108 S N -1.827 113.804 115.700 -0.114 0.000 2.660 108 S HA -0.056 4.378 4.470 -0.059 0.000 0.227 108 S C -1.107 173.434 174.600 -0.098 0.000 0.948 108 S CA 0.255 58.410 58.200 -0.076 0.000 0.948 108 S CB 0.376 63.557 63.200 -0.032 0.000 0.779 108 S HN -0.522 7.788 8.310 -0.130 -0.078 0.487 109 A N 1.253 123.975 122.820 -0.163 0.000 2.310 109 A HA 0.258 4.593 4.320 -0.144 -0.101 0.260 109 A C -2.446 175.072 177.584 -0.110 0.000 1.112 109 A CA -1.893 50.042 52.037 -0.172 0.000 0.804 109 A CB -0.456 18.371 19.000 -0.287 0.000 1.081 109 A HN 0.085 7.923 8.150 -0.202 0.190 0.499 110 P HA 0.007 4.400 4.420 -0.045 0.000 0.276 110 P C -0.319 176.950 177.300 -0.051 0.000 1.264 110 P CA -0.385 62.681 63.100 -0.056 0.000 0.769 110 P CB 0.478 32.152 31.700 -0.043 0.000 0.840 111 L N 4.659 125.859 121.223 -0.038 0.000 2.270 111 L HA -0.409 3.912 4.340 -0.031 0.000 0.217 111 L C 0.821 177.683 176.870 -0.015 0.000 1.107 111 L CA 3.192 58.016 54.840 -0.026 0.000 0.772 111 L CB -0.040 42.009 42.059 -0.018 0.000 0.902 111 L HN 0.394 8.603 8.230 -0.035 0.000 0.439 112 K N -5.675 114.717 120.400 -0.014 0.000 2.505 112 K HA -0.083 4.238 4.320 0.002 0.000 0.192 112 K C 0.034 176.634 176.600 -0.000 0.000 1.025 112 K CA 1.197 57.481 56.287 -0.003 0.000 1.086 112 K CB -0.850 31.649 32.500 -0.003 0.000 0.840 112 K HN 0.054 8.243 8.250 -0.019 0.049 0.514 113 S N -2.972 112.721 115.700 -0.011 0.000 2.779 113 S HA 0.156 4.639 4.470 0.021 0.000 0.235 113 S C -1.664 172.914 174.600 -0.036 0.000 0.764 113 S CA 0.146 58.341 58.200 -0.008 0.000 1.050 113 S CB 0.587 63.775 63.200 -0.021 0.000 1.485 113 S HN 0.318 8.406 8.310 -0.024 0.208 0.485 114 K N -0.357 120.031 120.400 -0.020 0.000 2.826 114 K HA 0.271 4.548 4.320 -0.071 0.000 0.195 114 K C -0.097 176.522 176.600 0.031 0.000 1.516 114 K CA 0.942 57.207 56.287 -0.037 0.000 1.213 114 K CB 2.020 34.468 32.500 -0.087 0.000 1.762 114 K HN -0.699 7.549 8.250 -0.003 0.000 0.583 115 M N 0.242 119.856 119.600 0.023 0.000 2.195 115 M HA -0.368 4.131 4.480 0.031 0.000 0.260 115 M C 2.087 178.422 176.300 0.059 0.000 1.066 115 M CA 4.602 59.923 55.300 0.034 0.000 1.089 115 M CB 0.001 32.613 32.600 0.020 0.000 1.377 115 M HN -0.742 7.552 8.290 0.006 0.000 0.411 116 I N -3.104 117.510 120.570 0.074 0.000 2.130 116 I HA -0.504 3.705 4.170 0.065 0.000 0.234 116 I C 1.544 177.742 176.117 0.136 0.000 1.067 116 I CA 3.227 64.580 61.300 0.090 0.000 1.339 116 I CB -0.328 37.727 38.000 0.092 0.000 1.073 116 I HN -0.305 7.921 8.210 0.064 0.022 0.405 117 Y N -0.078 120.242 120.300 0.034 0.000 2.030 117 Y HA -0.566 4.084 4.550 0.167 0.000 0.272 117 Y C 1.601 177.545 175.900 0.075 0.000 1.185 117 Y CA 3.252 61.376 58.100 0.040 0.000 1.120 117 Y CB -0.468 37.903 38.460 -0.149 0.000 0.955 117 Y HN -0.550 7.872 8.280 0.236 0.000 0.495 118 A N -2.925 120.092 122.820 0.329 0.000 1.892 118 A HA -0.368 4.143 4.320 0.318 0.000 0.218 118 A C 2.022 179.674 177.584 0.113 0.000 1.188 118 A CA 3.239 55.410 52.037 0.224 0.000 0.631 118 A CB -0.908 18.171 19.000 0.132 0.000 0.822 118 A HN 0.188 8.516 8.150 0.296 0.000 0.447 119 S N -4.288 111.461 115.700 0.080 0.000 2.593 119 S HA 0.046 4.535 4.470 0.033 0.000 0.217 119 S C 0.117 174.734 174.600 0.028 0.000 0.966 119 S CA 1.670 59.896 58.200 0.042 0.000 0.914 119 S CB -0.022 63.198 63.200 0.034 0.000 0.776 119 S HN -0.473 7.822 8.310 0.093 0.070 0.523 120 S N 0.126 115.845 115.700 0.033 0.000 2.520 120 S HA 0.157 4.624 4.470 -0.005 0.000 0.219 120 S C 0.920 175.514 174.600 -0.009 0.000 1.028 120 S CA 0.519 58.722 58.200 0.005 0.000 0.921 120 S CB 0.786 64.005 63.200 0.032 0.000 0.844 120 S HN -0.016 8.149 8.310 0.054 0.178 0.495 121 K N 1.922 122.338 120.400 0.026 0.000 2.242 121 K HA -0.426 4.139 4.320 0.408 0.000 0.206 121 K C 1.396 177.995 176.600 -0.002 0.000 1.045 121 K CA 3.770 60.140 56.287 0.138 0.000 0.930 121 K CB -0.206 32.350 32.500 0.094 0.000 0.726 121 K HN 0.032 8.194 8.250 0.031 0.107 0.462 122 D N -2.761 117.614 120.400 -0.042 0.000 2.277 122 D HA -0.032 4.550 4.640 -0.097 0.000 0.209 122 D C 1.249 177.505 176.300 -0.074 0.000 0.970 122 D CA 2.979 56.937 54.000 -0.070 0.000 0.874 122 D CB -0.201 40.566 40.800 -0.055 0.000 0.982 122 D HN 0.039 8.353 8.370 -0.024 0.041 0.504 123 A N 0.104 122.884 122.820 -0.067 0.000 1.933 123 A HA -0.194 4.087 4.320 -0.065 0.000 0.218 123 A C 1.531 179.039 177.584 -0.127 0.000 1.175 123 A CA 2.713 54.702 52.037 -0.080 0.000 0.628 123 A CB -0.673 18.288 19.000 -0.065 0.000 0.814 123 A HN -0.663 7.351 8.150 -0.051 0.105 0.444 124 I N -2.220 118.239 120.570 -0.186 0.000 2.142 124 I HA -0.361 3.614 4.170 -0.324 0.000 0.240 124 I C 1.365 177.341 176.117 -0.234 0.000 1.078 124 I CA 3.248 64.365 61.300 -0.306 0.000 1.343 124 I CB 0.356 38.036 38.000 -0.533 0.000 1.046 124 I HN 0.011 8.119 8.210 -0.152 0.010 0.405 125 K N -0.805 119.481 120.400 -0.189 0.000 2.360 125 K HA -0.353 3.865 4.320 -0.169 0.000 0.201 125 K C 1.768 178.315 176.600 -0.088 0.000 1.046 125 K CA 2.812 59.008 56.287 -0.151 0.000 0.945 125 K CB -0.903 31.506 32.500 -0.152 0.000 0.750 125 K HN -0.557 7.594 8.250 -0.166 0.000 0.464 126 K N -0.689 119.661 120.400 -0.084 0.000 2.281 126 K HA -0.321 3.973 4.320 -0.043 0.000 0.203 126 K C 1.637 178.216 176.600 -0.034 0.000 1.046 126 K CA 2.926 59.181 56.287 -0.053 0.000 0.938 126 K CB -0.062 32.406 32.500 -0.053 0.000 0.737 126 K HN -0.308 7.703 8.250 -0.104 0.177 0.458 127 K N -4.071 116.304 120.400 -0.042 0.000 2.350 127 K HA 0.067 4.392 4.320 0.008 0.000 0.196 127 K C 1.465 178.098 176.600 0.054 0.000 1.084 127 K CA 1.765 58.051 56.287 -0.001 0.000 0.967 127 K CB 0.120 32.610 32.500 -0.017 0.000 0.950 127 K HN -0.482 7.568 8.250 -0.077 0.154 0.512 128 L N -2.056 119.184 121.223 0.029 0.000 2.201 128 L HA -0.120 4.402 4.340 0.304 0.000 0.212 128 L C 0.015 176.962 176.870 0.127 0.000 1.105 128 L CA 0.887 55.802 54.840 0.126 0.000 0.775 128 L CB 0.160 42.217 42.059 -0.003 0.000 0.913 128 L HN -0.705 7.412 8.230 -0.047 0.086 0.440 129 T N -2.928 111.656 114.554 0.051 0.000 3.574 129 T HA -0.278 4.082 4.350 0.017 0.000 0.406 129 T C 0.060 174.786 174.700 0.044 0.000 0.765 129 T CA 1.154 63.279 62.100 0.041 0.000 2.116 129 T CB -2.394 66.506 68.868 0.053 0.000 1.724 129 T HN 0.115 8.235 8.240 0.016 0.130 0.738 130 G N 0.344 109.153 108.800 0.014 0.000 2.372 130 G HA2 -0.467 3.484 3.960 -0.015 0.000 0.290 130 G HA3 -0.467 3.504 3.960 0.017 0.000 0.290 130 G C -0.140 174.796 174.900 0.060 0.000 0.965 130 G CA 0.150 45.260 45.100 0.015 0.000 1.263 130 G HN 0.068 8.352 8.290 -0.010 0.000 0.498 131 I N -1.051 119.566 120.570 0.079 0.000 3.017 131 I HA -0.287 4.012 4.170 0.215 0.000 0.310 131 I C 0.668 176.881 176.117 0.160 0.000 1.220 131 I CA 0.785 62.185 61.300 0.167 0.000 1.450 131 I CB 0.895 39.025 38.000 0.215 0.000 1.317 131 I HN -0.376 7.853 8.210 0.031 0.000 0.570 132 K N 6.649 127.147 120.400 0.163 0.000 1.972 132 K HA -0.293 4.101 4.320 0.124 0.000 0.227 132 K C 0.407 177.192 176.600 0.309 0.000 1.046 132 K CA 2.347 58.710 56.287 0.126 0.000 1.013 132 K CB 0.238 32.702 32.500 -0.060 0.000 0.741 132 K HN 0.182 8.541 8.250 0.181 0.000 0.446 133 H N -4.051 115.104 119.070 0.142 0.000 2.649 133 H HA 0.261 4.873 4.556 0.095 0.000 0.337 133 H C -1.132 174.303 175.328 0.180 0.000 1.282 133 H CA -1.621 54.505 56.048 0.131 0.000 1.333 133 H CB 2.299 32.135 29.762 0.122 0.000 1.787 133 H HN -0.245 8.130 8.280 0.157 0.000 0.632 134 E N -3.612 116.768 120.200 0.300 0.000 2.421 134 E HA 0.110 4.726 4.350 0.408 -0.021 0.278 134 E C -2.405 174.328 176.600 0.223 0.000 1.141 134 E CA 0.113 56.694 56.400 0.302 0.000 0.880 134 E CB 2.212 32.049 29.700 0.228 0.000 1.381 134 E HN 0.050 8.554 8.360 0.239 0.000 0.436 135 L N -0.474 120.919 121.223 0.285 0.000 2.737 135 L HA 0.234 4.667 4.340 0.154 0.000 0.261 135 L C -2.146 174.918 176.870 0.324 0.000 0.949 135 L CA 0.300 55.275 54.840 0.225 0.000 0.952 135 L CB 2.852 45.011 42.059 0.166 0.000 1.337 135 L HN -0.002 8.478 8.230 0.416 0.000 0.430 136 Q N 4.894 124.855 119.800 0.268 0.000 2.331 136 Q HA 0.580 5.452 4.340 0.487 -0.240 0.267 136 Q C -1.617 174.540 176.000 0.262 0.000 1.006 136 Q CA -0.842 55.167 55.803 0.343 0.000 0.818 136 Q CB 1.984 30.893 28.738 0.285 0.000 1.276 136 Q HN 0.078 8.454 8.270 0.176 0.000 0.450 137 A N 5.161 128.182 122.820 0.334 0.000 2.479 137 A HA 0.455 4.932 4.320 0.201 -0.036 0.296 137 A C -2.592 175.188 177.584 0.327 0.000 1.121 137 A CA -1.149 51.063 52.037 0.292 0.000 0.743 137 A CB 3.367 22.531 19.000 0.274 0.000 1.323 137 A HN -0.104 8.316 8.150 0.451 0.000 0.415 138 N N -3.952 114.889 118.700 0.236 0.000 2.451 138 N HA 0.240 5.043 4.740 -0.039 -0.086 0.271 138 N C -1.488 174.147 175.510 0.208 0.000 1.410 138 N CA -0.768 52.350 53.050 0.113 0.000 0.884 138 N CB 0.645 39.137 38.487 0.008 0.000 1.332 138 N HN 0.747 9.732 8.380 0.201 -0.483 0.498 139 C N -2.807 116.709 119.300 0.359 0.000 3.171 139 C HA 0.198 4.867 4.460 0.349 0.000 0.336 139 C C -1.210 173.947 174.990 0.278 0.000 1.198 139 C CA -1.357 57.848 59.018 0.311 0.000 1.319 139 C CB 2.277 30.129 27.740 0.187 0.000 1.682 139 C HN -0.540 7.952 8.230 0.438 0.000 0.497 140 Y N 3.277 123.653 120.300 0.125 0.000 2.256 140 Y HA -0.394 4.098 4.550 -0.097 0.000 0.288 140 Y C 1.475 177.357 175.900 -0.031 0.000 1.155 140 Y CA 4.362 62.459 58.100 -0.005 0.000 1.203 140 Y CB 0.401 38.856 38.460 -0.008 0.000 0.980 140 Y HN 0.647 9.230 8.280 0.505 0.000 0.530 141 E N -2.247 118.046 120.200 0.155 0.000 2.072 141 E HA -0.281 4.112 4.350 0.071 0.000 0.191 141 E C 0.271 176.903 176.600 0.052 0.000 0.985 141 E CA 2.739 59.190 56.400 0.084 0.000 0.801 141 E CB -0.218 29.530 29.700 0.080 0.000 0.750 141 E HN -0.491 7.961 8.360 0.194 0.023 0.452 142 E N -2.874 117.370 120.200 0.072 0.000 2.106 142 E HA -0.209 4.179 4.350 0.063 0.000 0.192 142 E C 1.996 178.620 176.600 0.040 0.000 0.984 142 E CA 2.138 58.581 56.400 0.072 0.000 0.806 142 E CB 0.066 29.835 29.700 0.114 0.000 0.750 142 E HN -0.113 8.228 8.360 0.105 0.082 0.458 143 V N -2.606 117.288 119.914 -0.033 0.000 2.725 143 V HA -0.204 3.886 4.120 -0.049 0.000 0.247 143 V C 0.653 176.584 176.094 -0.271 0.000 1.058 143 V CA 3.089 65.296 62.300 -0.155 0.000 1.080 143 V CB 0.386 31.946 31.823 -0.437 0.000 0.713 143 V HN -0.167 7.991 8.190 -0.027 0.015 0.465 144 K N -0.529 119.729 120.400 -0.237 0.000 2.994 144 K HA 0.040 4.025 4.320 -0.558 0.000 0.231 144 K C -1.532 175.006 176.600 -0.103 0.000 1.174 144 K CA -1.166 54.954 56.287 -0.279 0.000 1.221 144 K CB 0.036 32.445 32.500 -0.153 0.000 1.166 144 K HN -0.243 7.798 8.250 -0.153 0.117 0.453 145 D N 1.093 121.495 120.400 0.003 0.000 2.471 145 D HA 0.202 4.887 4.640 0.077 0.000 0.245 145 D C -0.593 175.845 176.300 0.230 0.000 1.116 145 D CA -0.840 53.219 54.000 0.099 0.000 0.853 145 D CB 2.133 42.970 40.800 0.060 0.000 1.123 145 D HN -0.486 7.782 8.370 -0.015 0.092 0.540 146 R N 5.245 125.875 120.500 0.218 0.000 2.091 146 R HA -0.384 4.004 4.340 0.080 0.000 0.238 146 R C 1.210 177.492 176.300 -0.029 0.000 1.136 146 R CA 3.470 59.630 56.100 0.100 0.000 0.959 146 R CB -0.248 30.085 30.300 0.055 0.000 0.856 146 R HN 0.548 8.916 8.270 0.163 0.000 0.437 147 C N -5.557 113.742 119.300 -0.002 0.000 2.419 147 C HA -0.223 4.202 4.460 -0.058 0.000 0.281 147 C C 0.633 175.599 174.990 -0.040 0.000 1.336 147 C CA 2.282 61.281 59.018 -0.032 0.000 1.770 147 C CB -0.662 27.069 27.740 -0.014 0.000 1.929 147 C HN 0.108 8.348 8.230 0.027 0.006 0.509 148 T N 0.345 114.896 114.554 -0.005 0.000 2.674 148 T HA -0.331 4.016 4.350 -0.004 0.000 0.265 148 T C 1.465 176.136 174.700 -0.048 0.000 1.039 148 T CA 4.409 66.509 62.100 -0.000 0.000 1.150 148 T CB -0.055 68.844 68.868 0.052 0.000 0.864 148 T HN -0.677 7.430 8.240 0.030 0.151 0.427 149 L N -0.721 120.435 121.223 -0.113 0.000 2.465 149 L HA -0.068 4.195 4.340 -0.128 0.000 0.224 149 L C 0.198 176.954 176.870 -0.192 0.000 1.145 149 L CA 1.486 56.203 54.840 -0.205 0.000 0.834 149 L CB -0.780 40.980 42.059 -0.498 0.000 0.944 149 L HN -0.663 7.508 8.230 -0.099 0.000 0.451 150 A N -2.403 120.309 122.820 -0.180 0.000 2.337 150 A HA 0.066 4.219 4.320 -0.279 0.000 0.227 150 A C -0.518 176.964 177.584 -0.170 0.000 1.259 150 A CA 0.361 52.273 52.037 -0.207 0.000 0.870 150 A CB 0.251 19.142 19.000 -0.181 0.000 0.927 150 A HN -0.652 7.221 8.150 -0.149 0.188 0.497 151 E N -2.421 117.704 120.200 -0.124 0.000 2.437 151 E HA -0.023 4.266 4.350 -0.101 0.000 0.195 151 E C -0.603 175.930 176.600 -0.111 0.000 1.029 151 E CA 0.366 56.706 56.400 -0.100 0.000 0.948 151 E CB -0.174 29.488 29.700 -0.064 0.000 1.082 151 E HN -0.731 7.369 8.360 -0.113 0.191 0.456 152 K N -2.347 117.975 120.400 -0.130 0.000 2.702 152 K HA 0.133 4.346 4.320 -0.178 0.000 0.182 152 K C -1.424 175.126 176.600 -0.084 0.000 1.167 152 K CA -0.154 56.044 56.287 -0.149 0.000 1.128 152 K CB -0.564 31.835 32.500 -0.169 0.000 0.838 152 K HN -0.201 7.875 8.250 -0.148 0.085 0.491 153 L N -6.360 114.773 121.223 -0.151 0.000 2.746 153 L HA 0.397 4.753 4.340 0.027 0.000 0.230 153 L C 0.597 177.351 176.870 -0.193 0.000 1.034 153 L CA 0.125 54.851 54.840 -0.190 0.000 0.922 153 L CB 1.650 43.300 42.059 -0.682 0.000 1.496 153 L HN -0.813 7.300 8.230 -0.195 0.000 0.498 154 G N -0.773 107.884 108.800 -0.238 0.000 2.508 154 G HA2 -0.156 3.746 3.960 -0.097 0.000 0.232 154 G HA3 -0.156 3.750 3.960 -0.090 0.000 0.232 154 G C 0.287 175.091 174.900 -0.161 0.000 1.450 154 G CA -0.145 44.869 45.100 -0.144 0.000 0.923 154 G HN -0.707 7.419 8.290 -0.274 0.000 0.559 155 G N 0.243 108.946 108.800 -0.161 0.000 2.499 155 G HA2 -0.441 3.424 3.960 -0.158 0.000 0.221 155 G HA3 -0.441 3.452 3.960 -0.111 0.000 0.221 155 G C 1.126 175.983 174.900 -0.072 0.000 1.109 155 G CA 1.496 46.520 45.100 -0.127 0.000 0.749 155 G HN -0.090 8.104 8.290 -0.158 0.000 0.568 156 S N 0.975 116.642 115.700 -0.056 0.000 2.440 156 S HA -0.248 4.205 4.470 -0.027 0.000 0.238 156 S C -0.005 174.584 174.600 -0.017 0.000 1.010 156 S CA 2.099 60.281 58.200 -0.030 0.000 0.972 156 S CB -0.073 63.113 63.200 -0.023 0.000 0.774 156 S HN 0.085 8.310 8.310 -0.065 0.047 0.501 157 A N -3.784 119.026 122.820 -0.016 0.000 2.592 157 A HA 0.273 4.598 4.320 0.009 0.000 0.290 157 A C -2.344 175.255 177.584 0.025 0.000 0.998 157 A CA -0.665 51.378 52.037 0.010 0.000 0.983 157 A CB 1.328 20.343 19.000 0.026 0.000 1.240 157 A HN -0.103 7.869 8.150 -0.036 0.157 0.535 158 V N 0.832 120.740 119.914 -0.009 0.000 2.339 158 V HA 0.120 4.295 4.120 0.092 0.000 0.261 158 V C -0.385 175.723 176.094 0.022 0.000 1.058 158 V CA 0.076 62.381 62.300 0.008 0.000 0.897 158 V CB -0.665 31.085 31.823 -0.121 0.000 1.052 158 V HN -0.552 7.483 8.190 -0.038 0.132 0.480 159 I N 2.840 123.442 120.570 0.053 0.000 3.428 159 I HA 0.072 4.255 4.170 0.023 0.000 0.286 159 I C -0.704 175.437 176.117 0.040 0.000 1.287 159 I CA 0.312 61.634 61.300 0.037 0.000 1.396 159 I CB 0.320 38.342 38.000 0.036 0.000 1.062 159 I HN 0.304 8.562 8.210 0.081 0.000 0.471 160 S N -2.112 113.625 115.700 0.062 0.000 2.556 160 S HA 0.027 4.546 4.470 0.036 -0.027 0.280 160 S C -1.725 172.930 174.600 0.092 0.000 1.141 160 S CA -0.437 57.798 58.200 0.059 0.000 0.883 160 S CB 2.677 65.910 63.200 0.055 0.000 1.103 160 S HN -0.754 7.543 8.310 0.089 0.066 0.453 161 L N 1.937 123.189 121.223 0.049 0.000 2.463 161 L HA 0.162 4.570 4.340 0.113 0.000 0.219 161 L C -0.578 176.328 176.870 0.060 0.000 1.088 161 L CA 1.760 56.627 54.840 0.043 0.000 0.849 161 L CB 0.347 42.364 42.059 -0.070 0.000 1.012 161 L HN 0.494 8.817 8.230 0.027 -0.077 0.468 162 E N -2.944 117.285 120.200 0.049 0.000 3.085 162 E HA 0.178 4.719 4.350 0.056 -0.157 0.179 162 E C -0.985 175.641 176.600 0.042 0.000 0.951 162 E CA -1.413 55.017 56.400 0.050 0.000 1.326 162 E CB 0.400 30.132 29.700 0.054 0.000 1.043 162 E HN -0.134 8.218 8.360 0.043 0.034 0.457 163 G N -0.749 108.077 108.800 0.043 0.000 2.350 163 G HA2 -0.301 3.679 3.960 0.034 0.000 0.298 163 G HA3 -0.301 3.674 3.960 0.025 0.000 0.298 163 G C -0.785 174.133 174.900 0.030 0.000 1.037 163 G CA 1.343 46.462 45.100 0.032 0.000 1.074 163 G HN -0.153 8.170 8.290 0.055 0.000 0.511 164 K N -1.852 118.567 120.400 0.032 0.000 2.400 164 K HA 0.032 4.367 4.320 0.025 0.000 0.186 164 K C -1.344 175.274 176.600 0.030 0.000 2.562 164 K CA 0.446 56.750 56.287 0.030 0.000 1.343 164 K CB -1.062 31.457 32.500 0.033 0.000 2.827 164 K HN -0.465 7.805 8.250 0.034 0.000 0.414 165 P HA -0.089 4.354 4.420 0.038 0.000 0.225 165 P C -0.888 176.425 177.300 0.022 0.000 1.148 165 P CA 1.447 64.567 63.100 0.034 0.000 0.779 165 P CB 0.384 32.108 31.700 0.041 0.000 0.780 166 L N 0.000 121.234 121.223 0.019 0.000 2.949 166 L HA 0.000 4.345 4.340 0.008 0.000 0.249 166 L CA 0.000 54.847 54.840 0.012 0.000 0.813 166 L CB 0.000 42.060 42.059 0.002 0.000 0.961 166 L HN 0.000 8.183 8.230 0.024 0.061 0.502