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 2dxm_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 4.127 4.120 0.012 0.000 0.244 1 V C 0.000 176.122 176.094 0.047 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 2 H N 2.200 121.245 119.070 -0.042 0.000 2.969 2 H HA 0.214 4.745 4.556 -0.042 0.000 0.269 2 H C -1.493 173.809 175.328 -0.044 0.000 1.223 2 H CA -0.567 55.457 56.048 -0.040 0.000 1.400 2 H CB -0.066 29.678 29.762 -0.029 0.000 1.500 2 H HN -0.116 8.247 8.280 0.138 0.000 0.486 3 L N 7.160 128.258 121.223 -0.208 0.000 2.346 3 L HA 0.335 4.645 4.340 -0.315 -0.158 0.276 3 L C -0.057 176.660 176.870 -0.255 0.000 1.006 3 L CA -1.718 52.966 54.840 -0.260 0.000 0.817 3 L CB 2.989 44.951 42.059 -0.161 0.000 1.272 3 L HN -0.349 7.846 8.230 -0.059 0.000 0.421 4 T N -0.996 113.401 114.554 -0.262 0.000 2.856 4 T HA 0.194 4.468 4.350 -0.127 0.000 0.306 4 T C -0.390 174.254 174.700 -0.094 0.000 1.062 4 T CA -1.975 60.032 62.100 -0.155 0.000 1.083 4 T CB -0.001 68.790 68.868 -0.128 0.000 0.984 4 T HN -0.185 8.120 8.240 -0.277 -0.231 0.542 5 P HA -0.333 4.060 4.420 -0.045 0.000 0.217 5 P C 1.222 178.491 177.300 -0.051 0.000 1.151 5 P CA 2.926 65.999 63.100 -0.045 0.000 0.849 5 P CB -0.173 31.510 31.700 -0.028 0.000 0.787 6 E N -4.385 115.784 120.200 -0.052 0.000 2.152 6 E HA -0.248 4.078 4.350 -0.040 0.000 0.192 6 E C 2.220 178.782 176.600 -0.063 0.000 0.983 6 E CA 3.108 59.478 56.400 -0.049 0.000 0.818 6 E CB -1.327 28.348 29.700 -0.042 0.000 0.758 6 E HN 0.677 8.985 8.360 -0.053 0.021 0.467 7 E N 0.627 120.777 120.200 -0.084 0.000 2.107 7 E HA -0.230 4.064 4.350 -0.092 0.000 0.191 7 E C 2.292 178.821 176.600 -0.118 0.000 0.982 7 E CA 2.596 58.933 56.400 -0.104 0.000 0.809 7 E CB -0.231 29.392 29.700 -0.128 0.000 0.756 7 E HN -0.705 7.502 8.360 -0.089 0.100 0.459 8 K N -1.036 119.299 120.400 -0.108 0.000 2.057 8 K HA -0.278 3.954 4.320 -0.146 0.000 0.206 8 K C 2.107 178.656 176.600 -0.085 0.000 1.050 8 K CA 3.794 60.014 56.287 -0.112 0.000 0.935 8 K CB -0.238 32.206 32.500 -0.093 0.000 0.715 8 K HN -0.282 7.882 8.250 -0.095 0.029 0.439 9 S N -0.961 114.703 115.700 -0.060 0.000 2.399 9 S HA -0.153 4.299 4.470 -0.029 0.000 0.231 9 S C 1.968 176.553 174.600 -0.024 0.000 1.022 9 S CA 2.982 61.160 58.200 -0.035 0.000 0.983 9 S CB -0.705 62.478 63.200 -0.028 0.000 0.803 9 S HN -0.383 7.890 8.310 -0.061 0.000 0.480 10 A N 1.200 123.998 122.820 -0.038 0.000 1.898 10 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 10 A C 1.863 179.453 177.584 0.010 0.000 1.181 10 A CA 3.069 55.096 52.037 -0.017 0.000 0.620 10 A CB -0.853 18.126 19.000 -0.035 0.000 0.819 10 A HN -0.476 7.528 8.150 -0.055 0.113 0.442 11 V N -1.706 118.157 119.914 -0.085 0.000 2.358 11 V HA -0.527 3.451 4.120 -0.236 0.000 0.246 11 V C 2.099 178.214 176.094 0.034 0.000 1.047 11 V CA 4.954 67.141 62.300 -0.188 0.000 1.035 11 V CB -0.140 31.436 31.823 -0.411 0.000 0.658 11 V HN -0.289 7.745 8.190 -0.121 0.083 0.452 12 T N 1.033 115.597 114.554 0.016 0.000 2.904 12 T HA -0.301 4.121 4.350 0.121 0.000 0.267 12 T C 1.374 176.155 174.700 0.135 0.000 1.059 12 T CA 4.271 66.420 62.100 0.082 0.000 1.137 12 T CB -0.320 68.559 68.868 0.019 0.000 0.879 12 T HN -0.159 8.060 8.240 -0.034 0.000 0.467 13 A N 1.496 124.370 122.820 0.090 0.000 1.898 13 A HA -0.119 4.240 4.320 0.065 0.000 0.216 13 A C 1.384 179.012 177.584 0.073 0.000 1.181 13 A CA 2.782 54.860 52.037 0.070 0.000 0.620 13 A CB -0.718 18.302 19.000 0.033 0.000 0.819 13 A HN -0.366 7.795 8.150 0.062 0.027 0.442 14 L N -2.501 118.775 121.223 0.088 0.000 2.131 14 L HA -0.163 4.062 4.340 -0.191 0.000 0.206 14 L C 1.854 178.774 176.870 0.083 0.000 1.087 14 L CA 2.823 57.635 54.840 -0.047 0.000 0.767 14 L CB 0.509 42.525 42.059 -0.072 0.000 0.917 14 L HN -0.855 7.455 8.230 0.133 0.000 0.441 15 W N -0.687 120.684 121.300 0.118 0.000 2.374 15 W HA -0.308 4.480 4.660 0.213 0.000 0.288 15 W C 2.067 178.666 176.519 0.134 0.000 1.218 15 W CA 2.810 60.261 57.345 0.178 0.000 1.245 15 W CB -0.026 29.563 29.460 0.216 0.000 1.126 15 W HN -0.486 7.989 8.180 0.493 0.000 0.545 16 G N -3.600 105.314 108.800 0.189 0.000 2.479 16 G HA2 -0.313 3.710 3.960 0.104 0.000 0.220 16 G HA3 -0.313 3.709 3.960 0.102 0.000 0.220 16 G C 0.119 175.031 174.900 0.020 0.000 1.115 16 G CA 1.148 46.303 45.100 0.092 0.000 0.757 16 G HN -0.609 7.805 8.290 0.242 0.021 0.560 17 K N -2.253 118.173 120.400 0.043 0.000 2.400 17 K HA -0.008 4.347 4.320 0.058 0.000 0.194 17 K C -0.145 176.478 176.600 0.038 0.000 1.033 17 K CA -0.262 56.081 56.287 0.093 0.000 1.021 17 K CB 0.237 32.888 32.500 0.253 0.000 0.808 17 K HN -0.615 7.530 8.250 0.062 0.142 0.505 18 V N -0.192 119.651 119.914 -0.118 0.000 2.572 18 V HA -0.177 3.797 4.120 -0.242 0.000 0.291 18 V C -0.811 175.072 176.094 -0.352 0.000 1.039 18 V CA -0.357 61.734 62.300 -0.348 0.000 1.055 18 V CB 0.424 31.707 31.823 -0.901 0.000 0.969 18 V HN -0.615 7.295 8.190 -0.166 0.180 0.482 19 N N 7.623 126.147 118.700 -0.293 0.000 2.482 19 N HA -0.040 4.604 4.740 -0.161 0.000 0.242 19 N C 0.196 175.566 175.510 -0.234 0.000 1.100 19 N CA -1.081 51.845 53.050 -0.207 0.000 0.946 19 N CB -0.146 38.248 38.487 -0.155 0.000 1.227 19 N HN 0.393 8.584 8.380 -0.314 0.000 0.508 20 V N 6.623 126.420 119.914 -0.196 0.000 2.380 20 V HA -0.467 3.545 4.120 -0.180 0.000 0.251 20 V C 1.335 177.391 176.094 -0.063 0.000 1.063 20 V CA 3.727 65.959 62.300 -0.114 0.000 1.055 20 V CB 0.033 31.870 31.823 0.024 0.000 0.657 20 V HN 0.157 8.244 8.190 -0.170 0.000 0.455 21 D N -1.642 118.725 120.400 -0.055 0.000 2.149 21 D HA -0.220 4.407 4.640 -0.021 0.000 0.201 21 D C 1.965 178.229 176.300 -0.059 0.000 0.972 21 D CA 3.294 57.270 54.000 -0.039 0.000 0.835 21 D CB -0.399 40.384 40.800 -0.028 0.000 0.966 21 D HN -0.572 7.860 8.370 -0.060 -0.099 0.476 22 E N 0.716 120.864 120.200 -0.087 0.000 2.007 22 E HA -0.286 4.031 4.350 -0.055 0.000 0.194 22 E C 2.384 178.912 176.600 -0.119 0.000 0.999 22 E CA 3.019 59.365 56.400 -0.089 0.000 0.811 22 E CB 0.102 29.741 29.700 -0.101 0.000 0.762 22 E HN -0.696 7.870 8.360 -0.099 -0.266 0.450 23 V N -0.993 118.792 119.914 -0.215 0.000 2.407 23 V HA -0.433 3.520 4.120 -0.277 0.000 0.248 23 V C 2.060 178.075 176.094 -0.132 0.000 1.055 23 V CA 4.473 66.621 62.300 -0.253 0.000 1.049 23 V CB -0.295 31.309 31.823 -0.365 0.000 0.662 23 V HN -0.216 7.821 8.190 -0.255 0.000 0.455 24 G N -1.585 107.160 108.800 -0.092 0.000 2.446 24 G HA2 -0.315 3.615 3.960 -0.050 0.000 0.217 24 G HA3 -0.315 3.793 3.960 -0.032 -0.167 0.217 24 G C 1.107 175.980 174.900 -0.044 0.000 1.168 24 G CA 2.378 47.448 45.100 -0.051 0.000 0.771 24 G HN -0.386 7.825 8.290 -0.101 0.019 0.551 25 G N -0.204 108.572 108.800 -0.040 0.000 2.534 25 G HA2 -0.234 3.714 3.960 -0.021 0.000 0.217 25 G HA3 -0.234 3.711 3.960 -0.025 0.000 0.217 25 G C 1.014 175.900 174.900 -0.023 0.000 1.128 25 G CA 1.065 46.149 45.100 -0.027 0.000 0.784 25 G HN -0.379 7.883 8.290 -0.047 0.000 0.542 26 E N 2.037 122.220 120.200 -0.029 0.000 2.190 26 E HA -0.134 4.211 4.350 -0.008 0.000 0.191 26 E C 1.315 177.902 176.600 -0.021 0.000 0.978 26 E CA 1.836 58.228 56.400 -0.014 0.000 0.839 26 E CB -0.187 29.523 29.700 0.015 0.000 0.787 26 E HN -0.509 7.665 8.360 -0.045 0.160 0.473 27 A N -0.143 122.657 122.820 -0.034 0.000 1.930 27 A HA -0.141 4.164 4.320 -0.025 0.000 0.215 27 A C 1.628 179.209 177.584 -0.005 0.000 1.176 27 A CA 2.940 54.959 52.037 -0.029 0.000 0.632 27 A CB -0.347 18.619 19.000 -0.056 0.000 0.819 27 A HN -0.058 8.065 8.150 -0.046 0.000 0.445 28 L N -2.704 118.517 121.223 -0.004 0.000 2.179 28 L HA -0.163 4.206 4.340 0.048 0.000 0.208 28 L C 1.852 178.729 176.870 0.011 0.000 1.096 28 L CA 2.244 57.095 54.840 0.019 0.000 0.779 28 L CB -0.129 41.937 42.059 0.012 0.000 0.922 28 L HN -0.509 7.711 8.230 -0.017 0.000 0.443 29 G N -1.903 106.894 108.800 -0.005 0.000 2.421 29 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.216 29 G HA3 -0.346 3.606 3.960 -0.013 0.000 0.216 29 G C 1.178 176.070 174.900 -0.014 0.000 1.171 29 G CA 1.981 47.076 45.100 -0.009 0.000 0.775 29 G HN -0.528 7.756 8.290 -0.010 0.000 0.543 30 R N 0.421 120.909 120.500 -0.020 0.000 2.189 30 R HA -0.246 4.058 4.340 -0.060 0.000 0.218 30 R C 2.032 178.318 176.300 -0.022 0.000 1.074 30 R CA 2.389 58.465 56.100 -0.040 0.000 0.991 30 R CB -0.158 30.111 30.300 -0.050 0.000 0.883 30 R HN -0.593 7.667 8.270 -0.016 0.000 0.457 31 L N 0.772 122.015 121.223 0.034 0.000 2.093 31 L HA -0.201 4.260 4.340 0.201 0.000 0.208 31 L C 1.271 178.173 176.870 0.053 0.000 1.085 31 L CA 3.207 58.109 54.840 0.102 0.000 0.755 31 L CB -0.157 41.968 42.059 0.110 0.000 0.904 31 L HN -0.507 7.611 8.230 0.029 0.129 0.435 32 L N -2.614 118.628 121.223 0.032 0.000 2.313 32 L HA -0.013 4.346 4.340 0.032 0.000 0.214 32 L C 2.278 179.127 176.870 -0.035 0.000 1.119 32 L CA 2.777 57.631 54.840 0.024 0.000 0.809 32 L CB -0.443 41.652 42.059 0.061 0.000 0.933 32 L HN -0.586 7.646 8.230 0.032 0.017 0.449 33 V N -1.087 118.790 119.914 -0.061 0.000 2.374 33 V HA -0.350 3.733 4.120 -0.061 0.000 0.241 33 V C 1.540 177.533 176.094 -0.167 0.000 1.034 33 V CA 3.994 66.241 62.300 -0.088 0.000 1.037 33 V CB 0.138 31.914 31.823 -0.078 0.000 0.682 33 V HN -0.617 7.409 8.190 -0.049 0.134 0.463 34 V N -0.855 118.901 119.914 -0.264 0.000 2.358 34 V HA -0.304 3.591 4.120 -0.375 0.000 0.246 34 V C -0.164 175.487 176.094 -0.738 0.000 1.047 34 V CA 3.402 65.398 62.300 -0.507 0.000 1.035 34 V CB 0.478 31.890 31.823 -0.684 0.000 0.658 34 V HN -0.269 7.795 8.190 -0.210 0.000 0.452 35 Y N -2.987 117.089 120.300 -0.374 0.000 2.837 35 Y HA 0.431 4.341 4.550 -1.067 0.000 0.356 35 Y C -1.573 173.847 175.900 -0.799 0.000 1.035 35 Y CA -3.344 54.218 58.100 -0.898 0.000 1.165 35 Y CB -1.114 36.760 38.460 -0.976 0.000 1.147 35 Y HN -0.621 7.450 8.280 -0.347 0.000 0.628 36 P HA -0.137 4.478 4.420 -0.062 -0.233 0.217 36 P C 0.874 178.182 177.300 0.013 0.000 1.148 36 P CA 2.181 65.238 63.100 -0.072 0.000 0.834 36 P CB 0.095 31.834 31.700 0.064 0.000 0.783 37 W N -5.532 115.807 121.300 0.066 0.000 2.611 37 W HA -0.135 4.511 4.660 -0.023 0.000 0.251 37 W C 0.810 177.325 176.519 -0.007 0.000 1.265 37 W CA 0.796 58.147 57.345 0.009 0.000 1.295 37 W CB -1.804 27.655 29.460 -0.001 0.000 1.129 37 W HN -0.180 8.031 8.180 0.098 0.027 0.630 38 T N -1.100 113.370 114.554 -0.141 0.000 3.072 38 T HA -0.232 4.180 4.350 0.103 0.000 0.266 38 T C 1.701 176.461 174.700 0.099 0.000 1.127 38 T CA 1.829 63.941 62.100 0.020 0.000 1.107 38 T CB -0.221 68.656 68.868 0.016 0.000 0.910 38 T HN -0.335 7.623 8.240 -0.382 0.053 0.513 39 Q N 0.872 120.710 119.800 0.064 0.000 2.488 39 Q HA -0.190 4.330 4.340 0.301 0.000 0.211 39 Q C 2.010 177.954 176.000 -0.093 0.000 0.967 39 Q CA 2.050 57.911 55.803 0.096 0.000 0.926 39 Q CB -0.371 28.416 28.738 0.081 0.000 0.992 39 Q HN -0.255 7.869 8.270 0.034 0.167 0.506 40 R N -0.409 119.938 120.500 -0.256 0.000 2.159 40 R HA -0.228 3.958 4.340 -0.255 0.000 0.237 40 R C 1.305 177.268 176.300 -0.561 0.000 1.131 40 R CA 2.688 58.533 56.100 -0.426 0.000 0.982 40 R CB -0.608 29.345 30.300 -0.578 0.000 0.868 40 R HN -0.742 7.329 8.270 -0.213 0.071 0.453 41 F N -3.705 115.953 119.950 -0.486 0.000 2.754 41 F HA 0.024 4.292 4.527 -0.431 0.000 0.297 41 F C -0.212 175.056 175.800 -0.887 0.000 1.122 41 F CA 0.950 58.514 58.000 -0.728 0.000 1.400 41 F CB 1.078 39.448 39.000 -1.051 0.000 1.117 41 F HN -0.985 6.907 8.300 -0.614 0.040 0.587 42 F N -3.413 116.397 119.950 -0.233 0.000 2.928 42 F HA 0.307 4.248 4.527 -0.976 0.000 0.337 42 F C 0.383 175.989 175.800 -0.324 0.000 1.259 42 F CA -1.605 56.013 58.000 -0.636 0.000 1.267 42 F CB -0.096 38.420 39.000 -0.806 0.000 0.986 42 F HN -0.577 7.315 8.300 -0.388 0.175 0.507 43 E N 1.073 121.244 120.200 -0.048 0.000 2.208 43 E HA -0.266 4.109 4.350 0.041 0.000 0.193 43 E C 0.635 177.298 176.600 0.105 0.000 0.988 43 E CA 2.739 59.155 56.400 0.026 0.000 0.828 43 E CB -0.449 29.247 29.700 -0.006 0.000 0.763 43 E HN 0.196 8.431 8.360 -0.106 0.062 0.478 44 S N -2.786 113.005 115.700 0.151 0.000 2.650 44 S HA -0.037 4.533 4.470 0.167 0.000 0.219 44 S C 0.329 175.193 174.600 0.440 0.000 0.960 44 S CA 0.983 59.329 58.200 0.244 0.000 0.925 44 S CB -1.486 61.853 63.200 0.231 0.000 0.775 44 S HN 0.140 8.475 8.310 0.091 0.030 0.525 45 F N 1.274 121.280 119.950 0.093 0.000 2.530 45 F HA -0.065 4.494 4.527 0.052 0.000 0.292 45 F C 0.482 176.306 175.800 0.042 0.000 1.109 45 F CA 1.161 59.200 58.000 0.065 0.000 1.450 45 F CB 1.189 40.229 39.000 0.068 0.000 1.114 45 F HN -0.886 7.574 8.300 0.417 0.089 0.560 46 G N -1.942 106.996 108.800 0.231 0.000 2.317 46 G HA2 -0.302 3.719 3.960 0.103 0.000 0.196 46 G HA3 -0.302 3.719 3.960 0.102 0.000 0.196 46 G C -2.023 172.941 174.900 0.107 0.000 1.255 46 G CA -0.775 44.402 45.100 0.128 0.000 1.243 46 G HN -0.919 7.515 8.290 0.241 0.000 0.535 47 D N 3.692 124.138 120.400 0.077 0.000 2.346 47 D HA 0.033 4.706 4.640 0.055 0.000 0.260 47 D C -0.299 176.041 176.300 0.067 0.000 1.252 47 D CA 0.147 54.182 54.000 0.059 0.000 0.895 47 D CB -0.272 40.552 40.800 0.039 0.000 1.097 47 D HN 0.092 8.502 8.370 0.066 0.000 0.489 48 L N 3.687 124.949 121.223 0.065 0.000 3.267 48 L HA 0.177 4.553 4.340 0.061 0.000 0.289 48 L C -0.227 176.669 176.870 0.043 0.000 1.260 48 L CA -1.455 53.423 54.840 0.063 0.000 1.034 48 L CB -0.320 41.789 42.059 0.083 0.000 1.413 48 L HN -0.095 8.171 8.230 0.060 0.000 0.594 49 S N -0.210 115.511 115.700 0.034 0.000 2.361 49 S HA -0.136 4.349 4.470 0.026 0.000 0.214 49 S C 0.593 175.203 174.600 0.017 0.000 1.034 49 S CA 1.444 59.658 58.200 0.024 0.000 1.025 49 S CB 0.382 63.594 63.200 0.021 0.000 0.996 49 S HN -0.481 8.016 8.310 0.036 -0.166 0.422 50 T N -2.647 111.914 114.554 0.012 0.000 2.881 50 T HA 0.512 4.863 4.350 0.002 0.000 0.278 50 T C -0.797 173.903 174.700 -0.000 0.000 0.982 50 T CA -3.537 58.565 62.100 0.004 0.000 0.989 50 T CB 1.339 70.207 68.868 0.001 0.000 1.058 50 T HN -0.697 7.551 8.240 0.014 0.000 0.529 51 P HA -0.165 4.244 4.420 -0.019 0.000 0.217 51 P C 0.952 178.243 177.300 -0.014 0.000 1.150 51 P CA 2.455 65.544 63.100 -0.018 0.000 0.832 51 P CB -0.052 31.631 31.700 -0.028 0.000 0.787 52 D N -2.517 117.876 120.400 -0.011 0.000 2.117 52 D HA -0.202 4.430 4.640 -0.013 0.000 0.198 52 D C 1.846 178.144 176.300 -0.003 0.000 0.982 52 D CA 3.388 57.383 54.000 -0.009 0.000 0.828 52 D CB -0.651 40.144 40.800 -0.008 0.000 0.967 52 D HN 0.224 8.561 8.370 -0.010 0.027 0.464 53 A N -1.506 121.316 122.820 0.003 0.000 1.969 53 A HA -0.244 4.080 4.320 0.007 0.000 0.218 53 A C 1.600 179.193 177.584 0.016 0.000 1.169 53 A CA 2.845 54.888 52.037 0.010 0.000 0.635 53 A CB -0.378 18.632 19.000 0.016 0.000 0.810 53 A HN -0.617 7.535 8.150 0.003 0.000 0.445 54 V N -2.497 117.426 119.914 0.015 0.000 2.358 54 V HA -0.317 3.825 4.120 0.037 0.000 0.246 54 V C 2.362 178.461 176.094 0.008 0.000 1.047 54 V CA 3.560 65.872 62.300 0.020 0.000 1.035 54 V CB -0.333 31.499 31.823 0.015 0.000 0.658 54 V HN -0.617 7.560 8.190 0.010 0.018 0.452 55 M N -4.309 115.290 119.600 -0.003 0.000 2.394 55 M HA -0.069 4.405 4.480 -0.009 0.000 0.264 55 M C 1.561 177.856 176.300 -0.008 0.000 1.073 55 M CA 0.717 56.011 55.300 -0.009 0.000 1.111 55 M CB -0.649 31.942 32.600 -0.015 0.000 1.401 55 M HN -0.300 7.988 8.290 -0.004 0.000 0.448 56 G N -5.188 103.609 108.800 -0.005 0.000 3.126 56 G HA2 0.069 4.023 3.960 -0.011 0.000 0.224 56 G HA3 0.069 4.025 3.960 -0.007 0.000 0.224 56 G C -0.920 173.975 174.900 -0.008 0.000 1.142 56 G CA -0.753 44.342 45.100 -0.008 0.000 0.759 56 G HN -0.548 7.603 8.290 -0.002 0.138 0.550 57 N N 2.403 121.102 118.700 -0.002 0.000 2.475 57 N HA 0.184 4.922 4.740 -0.004 0.000 0.267 57 N C -1.088 174.405 175.510 -0.029 0.000 1.169 57 N CA -2.242 50.807 53.050 -0.003 0.000 0.947 57 N CB 1.129 39.632 38.487 0.027 0.000 1.061 57 N HN -0.823 7.388 8.380 0.004 0.172 0.466 58 P HA -0.055 4.334 4.420 -0.052 0.000 0.220 58 P C 0.882 178.109 177.300 -0.122 0.000 1.152 58 P CA 1.806 64.864 63.100 -0.069 0.000 0.812 58 P CB 0.500 32.162 31.700 -0.063 0.000 0.792 59 K N -2.174 118.105 120.400 -0.202 0.000 2.217 59 K HA -0.172 3.911 4.320 -0.395 0.000 0.202 59 K C 2.422 178.807 176.600 -0.360 0.000 1.051 59 K CA 3.208 59.226 56.287 -0.448 0.000 0.952 59 K CB -0.272 31.741 32.500 -0.812 0.000 0.736 59 K HN -0.019 8.335 8.250 -0.160 -0.200 0.453 60 V N -0.044 119.810 119.914 -0.100 0.000 2.453 60 V HA -0.363 3.818 4.120 0.100 0.000 0.247 60 V C 1.651 177.744 176.094 -0.002 0.000 1.048 60 V CA 3.894 66.207 62.300 0.021 0.000 1.049 60 V CB -0.450 31.391 31.823 0.031 0.000 0.672 60 V HN -0.510 7.821 8.190 -0.077 -0.187 0.457 61 K N -0.641 119.742 120.400 -0.028 0.000 2.097 61 K HA -0.348 3.962 4.320 -0.017 0.000 0.205 61 K C 2.330 178.920 176.600 -0.016 0.000 1.050 61 K CA 3.635 59.908 56.287 -0.023 0.000 0.938 61 K CB -0.379 32.103 32.500 -0.029 0.000 0.718 61 K HN -0.668 7.475 8.250 -0.044 0.081 0.442 62 A N -1.399 121.401 122.820 -0.033 0.000 1.883 62 A HA -0.252 4.060 4.320 -0.013 0.000 0.217 62 A C 2.154 179.769 177.584 0.052 0.000 1.186 62 A CA 3.099 55.126 52.037 -0.016 0.000 0.624 62 A CB -0.783 18.176 19.000 -0.068 0.000 0.822 62 A HN -0.247 7.863 8.150 -0.068 0.000 0.444 63 H N -1.040 118.013 119.070 -0.028 0.000 2.363 63 H HA -0.175 4.425 4.556 0.074 0.000 0.301 63 H C 2.242 177.596 175.328 0.043 0.000 1.074 63 H CA 2.508 58.584 56.048 0.048 0.000 1.354 63 H CB 0.162 29.990 29.762 0.110 0.000 1.397 63 H HN -0.452 7.893 8.280 0.108 0.000 0.516 64 G N -2.030 106.767 108.800 -0.005 0.000 2.450 64 G HA2 -0.397 3.516 3.960 -0.078 0.000 0.220 64 G HA3 -0.397 3.646 3.960 -0.025 -0.098 0.220 64 G C 1.278 176.149 174.900 -0.049 0.000 1.130 64 G CA 2.115 47.184 45.100 -0.050 0.000 0.760 64 G HN -0.169 8.154 8.290 0.055 0.000 0.557 65 K N 0.775 121.160 120.400 -0.026 0.000 2.062 65 K HA -0.251 4.074 4.320 0.007 0.000 0.205 65 K C 2.116 178.720 176.600 0.007 0.000 1.051 65 K CA 2.522 58.808 56.287 -0.001 0.000 0.941 65 K CB -0.134 32.370 32.500 0.006 0.000 0.719 65 K HN -0.544 7.667 8.250 -0.017 0.030 0.440 66 K N 0.132 120.517 120.400 -0.024 0.000 2.057 66 K HA -0.291 4.048 4.320 0.032 0.000 0.207 66 K C 2.463 179.045 176.600 -0.031 0.000 1.049 66 K CA 3.185 59.463 56.287 -0.015 0.000 0.931 66 K CB -0.012 32.480 32.500 -0.012 0.000 0.714 66 K HN -0.806 7.339 8.250 -0.036 0.083 0.440 67 V N -0.018 119.816 119.914 -0.134 0.000 2.270 67 V HA -0.340 3.760 4.120 -0.034 0.000 0.245 67 V C 1.811 177.936 176.094 0.051 0.000 1.043 67 V CA 4.309 66.565 62.300 -0.074 0.000 1.014 67 V CB -0.217 31.518 31.823 -0.147 0.000 0.645 67 V HN 0.081 8.136 8.190 -0.226 0.000 0.447 68 L N -1.986 119.268 121.223 0.052 0.000 2.275 68 L HA -0.168 4.262 4.340 0.150 0.000 0.215 68 L C 2.504 179.535 176.870 0.269 0.000 1.119 68 L CA 2.798 57.728 54.840 0.150 0.000 0.790 68 L CB -1.164 40.956 42.059 0.103 0.000 0.919 68 L HN -0.325 7.909 8.230 0.007 0.000 0.443 69 G N -1.291 107.620 108.800 0.185 0.000 2.403 69 G HA2 -0.267 3.833 3.960 0.234 0.000 0.216 69 G HA3 -0.267 3.777 3.960 0.141 0.000 0.216 69 G C 0.231 175.259 174.900 0.214 0.000 1.154 69 G CA 1.801 47.018 45.100 0.195 0.000 0.784 69 G HN -0.103 8.211 8.290 0.120 0.048 0.538 70 A N 2.578 125.521 122.820 0.205 0.000 1.930 70 A HA -0.234 4.204 4.320 0.198 0.000 0.217 70 A C 1.411 179.194 177.584 0.330 0.000 1.175 70 A CA 2.325 54.508 52.037 0.243 0.000 0.627 70 A CB -0.531 18.613 19.000 0.240 0.000 0.815 70 A HN -0.598 7.654 8.150 0.171 0.000 0.443 71 F N -1.221 118.807 119.950 0.129 0.000 2.102 71 F HA -0.472 4.100 4.527 0.076 0.000 0.298 71 F C 1.378 177.193 175.800 0.024 0.000 1.105 71 F CA 3.896 61.932 58.000 0.060 0.000 1.239 71 F CB 0.411 39.404 39.000 -0.013 0.000 0.991 71 F HN -0.436 8.088 8.300 0.372 0.000 0.474 72 S N -0.781 115.131 115.700 0.354 0.000 2.359 72 S HA -0.380 4.084 4.470 -0.010 0.000 0.223 72 S C 2.765 177.410 174.600 0.075 0.000 1.039 72 S CA 3.415 61.760 58.200 0.241 0.000 1.042 72 S CB -0.865 62.655 63.200 0.534 0.000 0.915 72 S HN -0.367 8.227 8.310 0.472 0.000 0.439 73 D N 0.228 120.701 120.400 0.122 0.000 2.263 73 D HA -0.127 4.561 4.640 0.079 0.000 0.208 73 D C 2.605 178.928 176.300 0.037 0.000 0.971 73 D CA 2.588 56.635 54.000 0.079 0.000 0.867 73 D CB -0.531 40.316 40.800 0.079 0.000 0.929 73 D HN -0.043 8.433 8.370 0.176 0.000 0.492 74 G N -0.737 108.066 108.800 0.004 0.000 2.443 74 G HA2 -0.161 3.708 3.960 -0.151 0.000 0.219 74 G HA3 -0.161 3.915 3.960 0.144 -0.030 0.219 74 G C 1.110 175.943 174.900 -0.111 0.000 1.131 74 G CA 1.438 46.518 45.100 -0.034 0.000 0.775 74 G HN -0.650 7.516 8.290 0.052 0.155 0.547 75 L N 0.054 121.135 121.223 -0.236 0.000 2.362 75 L HA -0.214 3.949 4.340 -0.294 0.000 0.219 75 L C 1.136 177.892 176.870 -0.189 0.000 1.134 75 L CA 1.572 56.247 54.840 -0.276 0.000 0.807 75 L CB -0.458 41.366 42.059 -0.392 0.000 0.927 75 L HN -0.599 7.347 8.230 -0.268 0.123 0.447 76 A N -2.912 119.811 122.820 -0.162 0.000 2.167 76 A HA -0.124 4.050 4.320 -0.243 0.000 0.214 76 A C 0.293 177.566 177.584 -0.519 0.000 1.151 76 A CA 1.303 53.156 52.037 -0.307 0.000 0.735 76 A CB 0.017 18.812 19.000 -0.342 0.000 0.802 76 A HN -0.723 7.323 8.150 -0.095 0.048 0.467 77 H N -3.142 115.842 119.070 -0.145 0.000 2.624 77 H HA 0.310 4.798 4.556 -0.114 0.000 0.233 77 H C 0.162 175.410 175.328 -0.134 0.000 1.376 77 H CA -1.448 54.516 56.048 -0.140 0.000 1.137 77 H CB -0.871 28.786 29.762 -0.176 0.000 1.867 77 H HN -0.497 7.591 8.280 -0.027 0.176 0.547 78 L N -0.283 120.906 121.223 -0.058 0.000 2.201 78 L HA -0.300 3.996 4.340 -0.074 0.000 0.212 78 L C 0.289 177.133 176.870 -0.043 0.000 1.105 78 L CA 2.390 57.188 54.840 -0.071 0.000 0.775 78 L CB 0.111 42.104 42.059 -0.109 0.000 0.913 78 L HN -0.422 7.748 8.230 -0.099 0.000 0.440 79 D N -4.418 115.963 120.400 -0.032 0.000 2.336 79 D HA -0.073 4.555 4.640 -0.020 0.000 0.229 79 D C -0.411 175.877 176.300 -0.019 0.000 1.061 79 D CA 1.325 55.312 54.000 -0.022 0.000 0.875 79 D CB -0.026 40.761 40.800 -0.022 0.000 0.904 79 D HN -0.170 8.152 8.370 -0.038 0.025 0.525 80 N N -0.917 117.772 118.700 -0.018 0.000 2.805 80 N HA 0.077 4.791 4.740 -0.044 0.000 0.216 80 N C -1.109 174.364 175.510 -0.061 0.000 1.447 80 N CA 0.118 53.146 53.050 -0.037 0.000 0.785 80 N CB 0.283 38.751 38.487 -0.031 0.000 1.458 80 N HN -0.685 7.495 8.380 -0.012 0.194 0.547 81 L N 1.054 122.256 121.223 -0.036 0.000 2.131 81 L HA -0.227 4.115 4.340 0.003 0.000 0.206 81 L C 1.304 178.199 176.870 0.041 0.000 1.087 81 L CA 2.886 57.740 54.840 0.024 0.000 0.767 81 L CB 0.224 42.318 42.059 0.059 0.000 0.917 81 L HN 0.308 8.518 8.230 -0.034 0.000 0.441 82 K N -3.131 117.244 120.400 -0.041 0.000 2.148 82 K HA -0.309 4.000 4.320 -0.018 0.000 0.204 82 K C 1.141 177.711 176.600 -0.050 0.000 1.050 82 K CA 2.423 58.664 56.287 -0.077 0.000 0.942 82 K CB -0.750 31.595 32.500 -0.259 0.000 0.724 82 K HN 0.120 8.329 8.250 -0.067 0.000 0.446 83 G N -4.509 104.240 108.800 -0.084 0.000 2.421 83 G HA2 -0.015 3.909 3.960 -0.059 0.000 0.217 83 G HA3 -0.015 4.015 3.960 -0.101 -0.131 0.217 83 G C 1.267 176.064 174.900 -0.171 0.000 1.143 83 G CA 1.186 46.228 45.100 -0.098 0.000 0.784 83 G HN -0.589 7.738 8.290 -0.089 -0.090 0.541 84 T N 4.415 118.798 114.554 -0.285 0.000 2.896 84 T HA -0.144 3.914 4.350 -0.487 0.000 0.263 84 T C 0.735 175.099 174.700 -0.559 0.000 1.050 84 T CA 3.787 65.562 62.100 -0.541 0.000 1.140 84 T CB 0.421 68.792 68.868 -0.829 0.000 0.877 84 T HN -0.735 7.248 8.240 -0.237 0.115 0.457 85 F N -1.224 118.663 119.950 -0.105 0.000 2.684 85 F HA 0.243 4.725 4.527 -0.076 0.000 0.298 85 F C -0.426 175.356 175.800 -0.030 0.000 1.120 85 F CA -1.276 56.676 58.000 -0.080 0.000 1.332 85 F CB -0.175 38.757 39.000 -0.114 0.000 0.986 85 F HN -0.473 7.767 8.300 -0.100 0.000 0.524 86 A N 1.252 124.127 122.820 0.092 0.000 1.930 86 A HA -0.254 4.157 4.320 0.152 0.000 0.217 86 A C 1.393 179.035 177.584 0.097 0.000 1.175 86 A CA 3.438 55.537 52.037 0.103 0.000 0.627 86 A CB -0.258 18.778 19.000 0.061 0.000 0.815 86 A HN -0.307 7.773 8.150 0.006 0.074 0.443 87 T N -0.309 114.288 114.554 0.072 0.000 2.851 87 T HA -0.233 4.152 4.350 0.059 0.000 0.262 87 T C 1.536 176.302 174.700 0.111 0.000 1.043 87 T CA 4.454 66.596 62.100 0.070 0.000 1.140 87 T CB -0.167 68.726 68.868 0.041 0.000 0.872 87 T HN 0.015 8.282 8.240 0.046 0.000 0.446 88 L N 0.217 121.534 121.223 0.157 0.000 2.079 88 L HA -0.322 4.167 4.340 0.249 0.000 0.210 88 L C 1.715 178.740 176.870 0.259 0.000 1.081 88 L CA 3.186 58.167 54.840 0.235 0.000 0.752 88 L CB -0.593 41.608 42.059 0.237 0.000 0.896 88 L HN -0.186 8.136 8.230 0.154 0.000 0.433 89 S N -0.453 115.350 115.700 0.172 0.000 2.368 89 S HA -0.304 4.413 4.470 0.241 -0.103 0.225 89 S C 2.429 177.078 174.600 0.082 0.000 1.030 89 S CA 3.197 61.509 58.200 0.186 0.000 0.999 89 S CB -0.754 62.572 63.200 0.210 0.000 0.844 89 S HN -0.338 8.054 8.310 0.164 0.016 0.459 90 E N 1.975 122.211 120.200 0.060 0.000 2.047 90 E HA -0.347 3.974 4.350 -0.049 0.000 0.191 90 E C 2.098 178.674 176.600 -0.041 0.000 0.987 90 E CA 2.805 59.202 56.400 -0.005 0.000 0.799 90 E CB -0.098 29.619 29.700 0.029 0.000 0.752 90 E HN -0.763 7.565 8.360 0.094 0.088 0.449 91 L N 0.083 121.321 121.223 0.026 0.000 2.017 91 L HA -0.391 3.919 4.340 -0.050 0.000 0.208 91 L C 1.931 178.763 176.870 -0.063 0.000 1.073 91 L CA 3.278 58.110 54.840 -0.013 0.000 0.745 91 L CB -0.132 41.942 42.059 0.025 0.000 0.894 91 L HN -0.290 7.987 8.230 0.077 0.000 0.432 92 H N -2.586 116.468 119.070 -0.026 0.000 2.457 92 H HA -0.254 4.305 4.556 0.006 0.000 0.294 92 H C 2.061 177.320 175.328 -0.116 0.000 1.064 92 H CA 4.919 60.989 56.048 0.036 0.000 1.330 92 H CB -0.503 29.451 29.762 0.319 0.000 1.395 92 H HN 0.177 8.647 8.280 0.318 0.000 0.541 93 C N 0.146 119.242 119.300 -0.339 0.000 2.544 93 C HA -0.149 3.896 4.460 -0.691 0.000 0.280 93 C C 0.965 175.694 174.990 -0.435 0.000 1.295 93 C CA 2.250 60.825 59.018 -0.739 0.000 1.702 93 C CB -0.946 26.020 27.740 -1.291 0.000 2.090 93 C HN -0.448 7.488 8.230 -0.263 0.136 0.493 94 D N -0.865 119.334 120.400 -0.335 0.000 2.305 94 D HA -0.022 4.498 4.640 -0.200 0.000 0.206 94 D C 1.601 177.702 176.300 -0.332 0.000 0.974 94 D CA 2.376 56.233 54.000 -0.237 0.000 0.871 94 D CB 0.100 40.855 40.800 -0.075 0.000 0.947 94 D HN 0.077 8.277 8.370 -0.283 0.000 0.516 95 K N -2.695 117.476 120.400 -0.380 0.000 2.367 95 K HA 0.139 4.314 4.320 -0.241 0.000 0.198 95 K C 1.246 177.583 176.600 -0.438 0.000 1.132 95 K CA 0.212 56.302 56.287 -0.329 0.000 0.941 95 K CB 1.472 33.886 32.500 -0.143 0.000 1.052 95 K HN -0.375 7.682 8.250 -0.321 0.000 0.507 96 L N -3.473 117.503 121.223 -0.412 0.000 2.416 96 L HA 0.020 4.292 4.340 -0.112 0.000 0.216 96 L C -0.367 176.440 176.870 -0.104 0.000 1.098 96 L CA 0.631 55.331 54.840 -0.233 0.000 0.840 96 L CB 0.888 42.788 42.059 -0.264 0.000 0.981 96 L HN -0.406 7.599 8.230 -0.376 0.000 0.462 97 H N -5.620 113.481 119.070 0.051 0.000 2.756 97 H HA -0.355 4.264 4.556 0.104 0.000 0.315 97 H C -1.076 174.380 175.328 0.213 0.000 1.210 97 H CA 0.676 56.798 56.048 0.123 0.000 1.150 97 H CB -3.544 26.289 29.762 0.117 0.000 1.463 97 H HN -0.489 7.466 8.280 -0.540 0.000 0.427 98 V N 0.577 120.594 119.914 0.173 0.000 2.364 98 V HA -0.065 4.106 4.120 0.084 0.000 0.272 98 V C -0.909 175.208 176.094 0.038 0.000 1.036 98 V CA -0.713 61.591 62.300 0.007 0.000 0.880 98 V CB 0.518 32.215 31.823 -0.210 0.000 0.991 98 V HN -0.335 7.947 8.190 0.154 0.000 0.460 99 D N 9.089 129.514 120.400 0.042 0.000 2.434 99 D HA 0.054 4.635 4.640 -0.098 0.000 0.252 99 D C -0.061 175.955 176.300 -0.475 0.000 1.185 99 D CA -2.182 51.746 54.000 -0.119 0.000 0.886 99 D CB 1.263 42.061 40.800 -0.002 0.000 1.148 99 D HN 0.111 8.632 8.370 0.252 0.000 0.483 100 P HA -0.235 3.158 4.420 -1.712 0.000 0.220 100 P C 0.763 177.706 177.300 -0.595 0.000 1.144 100 P CA 1.956 64.498 63.100 -0.930 0.000 0.800 100 P CB -0.029 31.287 31.700 -0.641 0.000 0.772 101 E N -2.159 117.834 120.200 -0.345 0.000 2.265 101 E HA -0.289 3.982 4.350 -0.132 0.000 0.196 101 E C 1.638 178.137 176.600 -0.169 0.000 0.996 101 E CA 2.290 58.584 56.400 -0.176 0.000 0.832 101 E CB -0.642 29.006 29.700 -0.086 0.000 0.756 101 E HN -0.252 8.175 8.360 -0.312 -0.255 0.491 102 N N -1.050 117.485 118.700 -0.275 0.000 2.244 102 N HA -0.218 4.472 4.740 -0.082 0.000 0.183 102 N C 2.116 177.592 175.510 -0.056 0.000 1.016 102 N CA 3.141 56.090 53.050 -0.168 0.000 0.866 102 N CB -0.034 38.353 38.487 -0.167 0.000 0.980 102 N HN 0.102 8.097 8.380 -0.393 0.149 0.430 103 F N -2.192 117.722 119.950 -0.060 0.000 2.325 103 F HA -0.145 4.346 4.527 -0.060 0.000 0.299 103 F C 1.948 177.715 175.800 -0.055 0.000 1.090 103 F CA 1.610 59.567 58.000 -0.071 0.000 1.392 103 F CB -0.861 38.074 39.000 -0.109 0.000 1.053 103 F HN -0.412 7.405 8.300 -0.569 0.142 0.521 104 R N -1.291 119.263 120.500 0.090 0.000 2.161 104 R HA -0.188 4.193 4.340 0.070 0.000 0.213 104 R C 1.999 178.292 176.300 -0.012 0.000 1.055 104 R CA 2.886 59.010 56.100 0.040 0.000 0.996 104 R CB 0.161 30.467 30.300 0.010 0.000 0.901 104 R HN -0.813 7.327 8.270 0.023 0.144 0.456 105 L N -0.845 120.327 121.223 -0.084 0.000 2.072 105 L HA -0.209 3.983 4.340 -0.247 0.000 0.205 105 L C 1.690 178.514 176.870 -0.077 0.000 1.079 105 L CA 2.857 57.564 54.840 -0.221 0.000 0.752 105 L CB -0.161 41.614 42.059 -0.474 0.000 0.906 105 L HN -0.652 7.533 8.230 -0.075 0.000 0.436 106 L N -0.951 120.270 121.223 -0.004 0.000 2.056 106 L HA -0.183 4.185 4.340 0.048 0.000 0.207 106 L C 1.763 178.650 176.870 0.029 0.000 1.078 106 L CA 2.645 57.508 54.840 0.039 0.000 0.749 106 L CB -0.610 41.494 42.059 0.075 0.000 0.901 106 L HN -0.460 7.774 8.230 0.007 0.000 0.433 107 G N -2.940 105.888 108.800 0.046 0.000 2.422 107 G HA2 -0.433 3.549 3.960 0.036 0.000 0.218 107 G HA3 -0.433 3.581 3.960 0.089 0.000 0.218 107 G C 1.154 176.099 174.900 0.074 0.000 1.146 107 G CA 2.273 47.410 45.100 0.062 0.000 0.769 107 G HN -0.320 8.006 8.290 0.060 0.000 0.547 108 N N 1.816 120.558 118.700 0.071 0.000 2.171 108 N HA -0.158 4.646 4.740 0.107 0.000 0.184 108 N C 2.375 177.939 175.510 0.091 0.000 1.021 108 N CA 2.371 55.476 53.050 0.091 0.000 0.854 108 N CB -0.343 38.197 38.487 0.089 0.000 0.994 108 N HN -0.700 7.711 8.380 0.051 0.000 0.426 109 V N 0.445 120.411 119.914 0.087 0.000 2.427 109 V HA -0.378 3.791 4.120 0.081 0.000 0.248 109 V C 1.464 177.568 176.094 0.017 0.000 1.051 109 V CA 4.474 66.818 62.300 0.074 0.000 1.048 109 V CB -0.066 31.815 31.823 0.096 0.000 0.666 109 V HN -0.352 7.816 8.190 0.082 0.072 0.456 110 L N -0.032 121.191 121.223 -0.000 0.000 2.141 110 L HA -0.238 4.064 4.340 -0.064 0.000 0.209 110 L C 1.439 178.286 176.870 -0.038 0.000 1.094 110 L CA 2.969 57.782 54.840 -0.046 0.000 0.763 110 L CB -0.430 41.566 42.059 -0.105 0.000 0.908 110 L HN -0.062 8.054 8.230 0.015 0.123 0.437 111 V N -0.464 119.466 119.914 0.026 0.000 2.453 111 V HA -0.456 3.681 4.120 0.027 0.000 0.247 111 V C 1.659 177.719 176.094 -0.056 0.000 1.048 111 V CA 5.015 67.349 62.300 0.057 0.000 1.049 111 V CB -0.356 31.593 31.823 0.209 0.000 0.672 111 V HN -0.558 7.561 8.190 0.058 0.106 0.457 112 C N -0.389 118.905 119.300 -0.010 0.000 2.450 112 C HA -0.196 4.264 4.460 0.000 0.000 0.279 112 C C 2.273 177.224 174.990 -0.065 0.000 1.335 112 C CA 4.323 63.328 59.018 -0.022 0.000 1.749 112 C CB -1.910 25.833 27.740 0.006 0.000 1.963 112 C HN -0.427 7.739 8.230 0.025 0.079 0.501 113 V N 0.504 120.377 119.914 -0.069 0.000 2.667 113 V HA -0.310 3.841 4.120 0.053 0.000 0.252 113 V C 1.757 177.813 176.094 -0.063 0.000 1.065 113 V CA 3.960 66.251 62.300 -0.016 0.000 1.083 113 V CB -0.786 31.016 31.823 -0.034 0.000 0.692 113 V HN -0.109 8.032 8.190 -0.060 0.013 0.468 114 L N -1.239 119.813 121.223 -0.285 0.000 2.240 114 L HA -0.226 3.992 4.340 -0.203 0.000 0.211 114 L C 2.035 178.479 176.870 -0.709 0.000 1.106 114 L CA 2.570 57.124 54.840 -0.478 0.000 0.793 114 L CB -0.898 40.716 42.059 -0.742 0.000 0.927 114 L HN -0.480 7.453 8.230 -0.288 0.124 0.446 115 A N -1.034 121.351 122.820 -0.724 0.000 1.929 115 A HA -0.300 3.815 4.320 -0.341 0.000 0.216 115 A C 1.389 178.947 177.584 -0.043 0.000 1.176 115 A CA 2.825 54.664 52.037 -0.331 0.000 0.628 115 A CB -0.675 18.302 19.000 -0.038 0.000 0.816 115 A HN -0.310 7.383 8.150 -0.615 0.088 0.444 116 H N -0.957 118.030 119.070 -0.138 0.000 2.363 116 H HA -0.298 4.198 4.556 -0.100 0.000 0.301 116 H C 1.554 176.767 175.328 -0.193 0.000 1.074 116 H CA 3.033 59.006 56.048 -0.124 0.000 1.354 116 H CB 0.465 30.159 29.762 -0.115 0.000 1.397 116 H HN -0.537 7.757 8.280 0.024 0.000 0.516 117 H N -2.821 116.063 119.070 -0.311 0.000 2.403 117 H HA -0.150 4.097 4.556 -0.515 0.000 0.298 117 H C 1.025 175.991 175.328 -0.604 0.000 1.059 117 H CA 2.823 58.549 56.048 -0.537 0.000 1.363 117 H CB 0.535 29.889 29.762 -0.681 0.000 1.410 117 H HN -0.362 7.939 8.280 0.035 0.000 0.528 118 F N -3.781 116.150 119.950 -0.031 0.000 2.731 118 F HA 0.015 4.546 4.527 0.007 0.000 0.298 118 F C 0.564 176.382 175.800 0.029 0.000 1.106 118 F CA 0.945 58.950 58.000 0.007 0.000 1.329 118 F CB 1.182 40.217 39.000 0.059 0.000 1.100 118 F HN -0.578 7.689 8.300 -0.054 0.000 0.592 119 G N 0.127 109.011 108.800 0.139 0.000 2.629 119 G HA2 -0.545 3.535 3.960 0.084 0.000 0.313 119 G HA3 -0.545 3.455 3.960 0.067 0.000 0.313 119 G C 0.377 175.386 174.900 0.181 0.000 1.217 119 G CA 1.699 46.868 45.100 0.116 0.000 0.994 119 G HN -0.175 8.150 8.290 0.059 0.000 0.549 120 K N 3.864 124.344 120.400 0.133 0.000 2.439 120 K HA -0.209 4.182 4.320 0.119 0.000 0.197 120 K C 0.034 176.712 176.600 0.130 0.000 1.041 120 K CA 1.819 58.177 56.287 0.119 0.000 0.970 120 K CB -0.765 31.780 32.500 0.076 0.000 0.773 120 K HN 0.256 8.567 8.250 0.102 0.000 0.479 121 E N -1.694 118.610 120.200 0.174 0.000 2.371 121 E HA -0.163 4.242 4.350 0.091 0.000 0.194 121 E C 0.286 176.986 176.600 0.165 0.000 1.012 121 E CA 0.801 57.288 56.400 0.145 0.000 0.860 121 E CB 0.663 30.457 29.700 0.158 0.000 0.811 121 E HN -0.699 7.731 8.360 0.206 0.054 0.502 122 F N 2.292 122.286 119.950 0.073 0.000 2.669 122 F HA 0.105 4.645 4.527 0.022 0.000 0.353 122 F C -0.841 174.994 175.800 0.058 0.000 1.192 122 F CA -1.888 56.148 58.000 0.060 0.000 1.317 122 F CB -0.927 38.136 39.000 0.105 0.000 1.652 122 F HN -0.767 7.619 8.300 0.380 0.142 0.608 123 T N 1.179 115.690 114.554 -0.071 0.000 2.802 123 T HA 0.188 4.534 4.350 -0.007 0.000 0.305 123 T C -0.763 173.842 174.700 -0.158 0.000 1.053 123 T CA -1.384 60.674 62.100 -0.070 0.000 1.058 123 T CB -0.164 68.678 68.868 -0.043 0.000 0.988 123 T HN -0.497 7.653 8.240 -0.056 0.057 0.539 124 P HA 0.085 4.457 4.420 -0.079 0.000 0.216 124 P C -0.603 176.638 177.300 -0.099 0.000 1.153 124 P CA 3.806 66.859 63.100 -0.077 0.000 0.858 124 P CB -1.581 30.102 31.700 -0.029 0.000 0.789 125 P HA -0.123 4.261 4.420 -0.061 0.000 0.217 125 P C 1.315 178.554 177.300 -0.102 0.000 1.151 125 P CA 2.906 65.960 63.100 -0.076 0.000 0.828 125 P CB -0.428 31.238 31.700 -0.057 0.000 0.788 126 V N -1.711 118.111 119.914 -0.153 0.000 2.358 126 V HA -0.457 3.623 4.120 -0.068 0.000 0.246 126 V C 1.626 177.584 176.094 -0.227 0.000 1.047 126 V CA 4.613 66.813 62.300 -0.167 0.000 1.035 126 V CB -0.444 31.239 31.823 -0.234 0.000 0.658 126 V HN -0.817 7.258 8.190 -0.162 0.017 0.452 127 Q N 0.027 119.558 119.800 -0.449 0.000 2.084 127 Q HA -0.396 3.689 4.340 -0.425 0.000 0.202 127 Q C 1.992 177.970 176.000 -0.035 0.000 0.978 127 Q CA 3.445 59.041 55.803 -0.345 0.000 0.844 127 Q CB -0.061 28.517 28.738 -0.266 0.000 0.898 127 Q HN -0.034 7.963 8.270 -0.456 0.000 0.426 128 A N -1.342 121.447 122.820 -0.052 0.000 1.908 128 A HA -0.325 4.000 4.320 0.008 0.000 0.218 128 A C 1.796 179.377 177.584 -0.005 0.000 1.181 128 A CA 2.938 54.966 52.037 -0.015 0.000 0.627 128 A CB -1.001 17.979 19.000 -0.033 0.000 0.818 128 A HN -0.080 7.940 8.150 -0.098 0.071 0.445 129 A N -1.805 121.000 122.820 -0.025 0.000 1.897 129 A HA -0.261 4.012 4.320 -0.080 0.000 0.215 129 A C 1.968 179.518 177.584 -0.056 0.000 1.181 129 A CA 2.489 54.485 52.037 -0.068 0.000 0.620 129 A CB -0.367 18.562 19.000 -0.118 0.000 0.821 129 A HN -0.561 7.466 8.150 -0.037 0.101 0.443 130 Y N -1.899 118.410 120.300 0.015 0.000 2.352 130 Y HA -0.383 4.225 4.550 0.096 0.000 0.292 130 Y C 2.533 178.498 175.900 0.108 0.000 1.136 130 Y CA 4.208 62.370 58.100 0.102 0.000 1.227 130 Y CB -0.117 38.477 38.460 0.224 0.000 0.991 130 Y HN -0.469 7.936 8.280 0.209 0.000 0.545 131 Q N -1.331 118.595 119.800 0.211 0.000 2.079 131 Q HA -0.369 4.084 4.340 0.188 0.000 0.200 131 Q C 2.197 178.253 176.000 0.094 0.000 0.974 131 Q CA 3.201 59.096 55.803 0.153 0.000 0.840 131 Q CB -0.578 28.226 28.738 0.110 0.000 0.898 131 Q HN 0.198 8.572 8.270 0.190 0.011 0.430 132 K N -1.106 119.322 120.400 0.046 0.000 2.280 132 K HA -0.243 4.088 4.320 0.019 0.000 0.202 132 K C 2.699 179.298 176.600 -0.002 0.000 1.047 132 K CA 3.026 59.319 56.287 0.010 0.000 0.942 132 K CB -0.275 32.209 32.500 -0.027 0.000 0.739 132 K HN -0.730 7.543 8.250 0.039 0.000 0.457 133 V N -1.122 118.792 119.914 -0.000 0.000 2.500 133 V HA -0.177 3.900 4.120 -0.072 0.000 0.243 133 V C 1.754 177.874 176.094 0.043 0.000 1.039 133 V CA 3.172 65.453 62.300 -0.033 0.000 1.053 133 V CB -0.320 31.433 31.823 -0.116 0.000 0.695 133 V HN -0.647 7.411 8.190 0.019 0.144 0.463 134 V N -1.437 118.571 119.914 0.157 0.000 2.759 134 V HA -0.300 3.994 4.120 0.289 0.000 0.256 134 V C 1.399 177.553 176.094 0.101 0.000 1.080 134 V CA 3.794 66.214 62.300 0.200 0.000 1.101 134 V CB -1.457 30.498 31.823 0.220 0.000 0.698 134 V HN -0.149 8.148 8.190 0.180 0.000 0.477 135 A N -0.376 122.486 122.820 0.069 0.000 1.935 135 A HA 0.022 4.372 4.320 0.051 0.000 0.214 135 A C 1.915 179.507 177.584 0.014 0.000 1.178 135 A CA 3.064 55.127 52.037 0.044 0.000 0.640 135 A CB -0.801 18.224 19.000 0.042 0.000 0.825 135 A HN -0.013 8.154 8.150 0.074 0.028 0.447 136 G N -1.173 107.625 108.800 -0.004 0.000 2.408 136 G HA2 -0.223 3.727 3.960 -0.016 0.000 0.217 136 G HA3 -0.223 3.716 3.960 -0.036 0.000 0.217 136 G C 1.490 176.355 174.900 -0.058 0.000 1.150 136 G CA 2.079 47.163 45.100 -0.027 0.000 0.776 136 G HN -0.486 7.724 8.290 0.002 0.081 0.542 137 V N 2.368 122.225 119.914 -0.095 0.000 2.379 137 V HA -0.334 3.637 4.120 -0.250 0.000 0.245 137 V C 1.573 177.522 176.094 -0.242 0.000 1.044 137 V CA 3.228 65.395 62.300 -0.222 0.000 1.036 137 V CB -0.672 31.002 31.823 -0.249 0.000 0.664 137 V HN -0.051 8.080 8.190 -0.059 0.023 0.453 138 A N -0.756 122.001 122.820 -0.106 0.000 1.933 138 A HA -0.326 3.924 4.320 -0.118 0.000 0.218 138 A C 2.365 179.957 177.584 0.013 0.000 1.175 138 A CA 3.272 55.289 52.037 -0.033 0.000 0.628 138 A CB -0.626 18.419 19.000 0.075 0.000 0.814 138 A HN -0.360 7.763 8.150 -0.045 0.000 0.444 139 N N -1.731 116.971 118.700 0.004 0.000 2.171 139 N HA -0.217 4.563 4.740 0.066 0.000 0.184 139 N C 2.401 177.938 175.510 0.045 0.000 1.021 139 N CA 2.537 55.609 53.050 0.037 0.000 0.854 139 N CB -0.290 38.212 38.487 0.025 0.000 0.994 139 N HN -0.271 8.083 8.380 -0.013 0.018 0.426 140 A N 0.387 123.197 122.820 -0.016 0.000 1.933 140 A HA -0.209 4.104 4.320 -0.013 0.000 0.218 140 A C 2.093 179.708 177.584 0.051 0.000 1.175 140 A CA 2.735 54.776 52.037 0.007 0.000 0.628 140 A CB -0.273 18.749 19.000 0.036 0.000 0.814 140 A HN -0.525 7.595 8.150 -0.051 0.000 0.444 141 L N -4.078 117.082 121.223 -0.106 0.000 2.291 141 L HA -0.169 4.117 4.340 -0.090 0.000 0.214 141 L C 0.356 177.343 176.870 0.196 0.000 1.120 141 L CA 1.626 56.367 54.840 -0.166 0.000 0.799 141 L CB 0.148 41.716 42.059 -0.819 0.000 0.925 141 L HN -0.331 7.779 8.230 -0.199 0.000 0.446 142 A N -5.853 117.105 122.820 0.229 0.000 2.387 142 A HA 0.018 4.501 4.320 0.272 0.000 0.234 142 A C 0.700 178.473 177.584 0.316 0.000 1.253 142 A CA -0.115 52.066 52.037 0.240 0.000 0.894 142 A CB -0.756 18.280 19.000 0.060 0.000 0.963 142 A HN -0.805 7.270 8.150 0.136 0.157 0.508 143 H N 0.388 119.578 119.070 0.200 0.000 2.395 143 H HA -0.152 4.481 4.556 0.128 0.000 0.299 143 H C 0.836 176.281 175.328 0.195 0.000 1.070 143 H CA 2.529 58.672 56.048 0.159 0.000 1.356 143 H CB 0.493 30.321 29.762 0.110 0.000 1.401 143 H HN -0.662 7.656 8.280 0.366 0.182 0.524 144 K N -2.868 117.671 120.400 0.232 0.000 2.446 144 K HA 0.074 4.400 4.320 0.010 0.000 0.203 144 K C -0.997 175.699 176.600 0.159 0.000 1.027 144 K CA -1.374 54.989 56.287 0.127 0.000 1.166 144 K CB -0.649 31.923 32.500 0.120 0.000 0.869 144 K HN -0.503 7.959 8.250 0.353 0.000 0.504 145 Y N -0.177 120.168 120.300 0.075 0.000 2.402 145 Y HA -0.338 4.202 4.550 -0.016 0.000 0.333 145 Y C -0.058 175.869 175.900 0.045 0.000 1.076 145 Y CA 1.202 59.319 58.100 0.028 0.000 1.299 145 Y CB 0.370 38.844 38.460 0.022 0.000 1.197 145 Y HN -0.907 7.576 8.280 0.466 0.076 0.517 146 H N 0.000 119.116 119.070 0.076 0.000 2.539 146 H HA 0.000 4.592 4.556 0.060 0.000 0.296 146 H CA 0.000 56.077 56.048 0.048 0.000 1.023 146 H CB 0.000 29.765 29.762 0.004 0.000 1.292 146 H HN 0.000 8.008 8.280 -0.453 0.000 0.496