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 2jpd_1_A DATA FIRST_RESID 96 DATA SEQUENCE AKSNSIIVSP RQRGNPVLKF VRNVPWEFGD VIPDYVLGQS TCALFLSLRY DATA SEQUENCE HNLHPDYIHG RLQSLGKNFA LRVLLVQVDV KDPQQALKEL AKMCILADCT DATA SEQUENCE LILAWSPEEA GRYLETYKAY EQKP 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 96 A HA 0.000 4.329 4.320 0.016 0.000 0.244 96 A C 0.000 177.597 177.584 0.022 0.000 1.274 96 A CA 0.000 52.047 52.037 0.016 0.000 0.836 96 A CB 0.000 19.007 19.000 0.011 0.000 0.831 97 K N 0.129 120.543 120.400 0.023 0.000 2.477 97 K HA 0.165 4.622 4.320 0.036 -0.116 0.255 97 K C -1.597 175.024 176.600 0.035 0.000 0.952 97 K CA -1.207 55.098 56.287 0.030 0.000 0.826 97 K CB 1.642 34.156 32.500 0.022 0.000 1.331 97 K HN -0.502 7.760 8.250 0.020 0.000 0.437 98 S N 1.055 116.783 115.700 0.047 0.000 2.465 98 S HA -0.087 4.414 4.470 0.051 0.000 0.307 98 S C 0.509 175.133 174.600 0.040 0.000 1.187 98 S CA 0.158 58.389 58.200 0.052 0.000 1.141 98 S CB 0.149 63.392 63.200 0.071 0.000 1.108 98 S HN 0.174 8.782 8.310 0.053 -0.265 0.525 99 N N 6.363 125.082 118.700 0.032 0.000 2.388 99 N HA 0.049 4.802 4.740 0.021 0.000 0.176 99 N C -0.487 175.042 175.510 0.031 0.000 1.062 99 N CA 0.422 53.486 53.050 0.023 0.000 0.895 99 N CB 1.107 39.601 38.487 0.012 0.000 1.018 99 N HN -0.204 8.195 8.380 0.031 0.000 0.456 100 S N -1.412 114.312 115.700 0.040 0.000 2.566 100 S HA 0.287 4.950 4.470 0.066 -0.153 0.298 100 S C -1.379 173.270 174.600 0.082 0.000 1.083 100 S CA -0.809 57.425 58.200 0.057 0.000 0.978 100 S CB 3.248 66.465 63.200 0.028 0.000 1.073 100 S HN -0.672 7.628 8.310 0.039 0.033 0.491 101 I N 3.403 124.046 120.570 0.122 0.000 2.496 101 I HA 0.095 4.520 4.170 0.101 -0.194 0.285 101 I C -0.664 175.532 176.117 0.133 0.000 1.080 101 I CA 0.904 62.279 61.300 0.125 0.000 1.404 101 I CB 0.433 38.501 38.000 0.113 0.000 1.403 101 I HN 0.650 8.854 8.210 0.156 0.099 0.539 102 I N 7.553 128.187 120.570 0.106 0.000 2.321 102 I HA 0.727 5.180 4.170 0.079 -0.236 0.291 102 I C -0.364 175.808 176.117 0.091 0.000 0.998 102 I CA -3.058 58.297 61.300 0.091 0.000 1.227 102 I CB -0.849 37.203 38.000 0.087 0.000 1.368 102 I HN -0.023 8.247 8.210 0.100 0.000 0.466 103 V N 8.604 128.563 119.914 0.075 0.000 2.547 103 V HA 0.555 4.892 4.120 0.020 -0.205 0.299 103 V C -0.414 175.813 176.094 0.222 0.000 1.040 103 V CA -1.988 60.355 62.300 0.072 0.000 0.913 103 V CB 2.032 33.839 31.823 -0.026 0.000 0.992 103 V HN 1.087 9.184 8.190 0.037 0.115 0.449 104 S N 6.795 122.583 115.700 0.147 0.000 2.528 104 S HA 0.317 4.995 4.470 0.201 -0.086 0.277 104 S C -0.560 174.202 174.600 0.270 0.000 1.297 104 S CA -1.526 56.779 58.200 0.176 0.000 1.052 104 S CB -0.096 63.133 63.200 0.048 0.000 0.917 104 S HN -0.293 8.016 8.310 -0.003 0.000 0.492 105 P HA -0.131 3.827 4.420 -0.770 0.000 0.223 105 P C 0.990 178.183 177.300 -0.178 0.000 1.144 105 P CA 1.909 64.872 63.100 -0.229 0.000 0.783 105 P CB -0.002 31.566 31.700 -0.220 0.000 0.771 106 R N -3.813 116.652 120.500 -0.058 0.000 2.189 106 R HA -0.221 4.074 4.340 -0.074 0.000 0.223 106 R C 0.988 177.248 176.300 -0.065 0.000 1.092 106 R CA 2.171 58.239 56.100 -0.054 0.000 0.989 106 R CB -0.733 29.559 30.300 -0.013 0.000 0.876 106 R HN 0.238 8.440 8.270 -0.008 0.064 0.457 107 Q N -4.373 115.402 119.800 -0.042 0.000 2.246 107 Q HA 0.107 4.378 4.340 -0.115 0.000 0.202 107 Q C -0.927 175.063 176.000 -0.017 0.000 0.883 107 Q CA -0.635 55.120 55.803 -0.081 0.000 0.952 107 Q CB 0.125 28.753 28.738 -0.185 0.000 1.078 107 Q HN -0.324 7.804 8.270 0.008 0.147 0.493 108 R N 1.007 121.496 120.500 -0.019 0.000 2.347 108 R HA -0.266 4.214 4.340 0.233 0.000 0.304 108 R C 0.334 176.613 176.300 -0.036 0.000 1.072 108 R CA 1.751 57.846 56.100 -0.009 0.000 0.980 108 R CB -0.276 29.772 30.300 -0.420 0.000 0.986 108 R HN -0.631 7.383 8.270 -0.095 0.199 0.448 109 G N 5.311 114.117 108.800 0.011 0.000 2.205 109 G HA2 -0.226 3.740 3.960 0.009 0.000 0.180 109 G HA3 -0.226 3.715 3.960 -0.031 0.000 0.180 109 G C -0.583 174.292 174.900 -0.042 0.000 1.004 109 G CA -0.566 44.525 45.100 -0.015 0.000 0.670 109 G HN 0.370 8.705 8.290 0.075 0.000 0.496 110 N N 1.826 120.474 118.700 -0.086 0.000 2.530 110 N HA 0.385 5.067 4.740 -0.096 0.000 0.277 110 N C -1.044 174.357 175.510 -0.182 0.000 1.168 110 N CA -2.431 50.532 53.050 -0.145 0.000 0.979 110 N CB 0.874 39.200 38.487 -0.269 0.000 1.141 110 N HN -0.730 7.544 8.380 -0.075 0.061 0.459 111 P HA -0.237 4.128 4.420 -0.091 0.000 0.216 111 P C 0.460 177.346 177.300 -0.690 0.000 1.150 111 P CA 2.107 65.100 63.100 -0.178 0.000 0.837 111 P CB 0.272 31.998 31.700 0.044 0.000 0.786 112 V N -2.081 117.425 119.914 -0.680 0.000 2.255 112 V HA -0.388 2.648 4.120 -1.806 0.000 0.247 112 V C 1.369 176.881 176.094 -0.970 0.000 1.051 112 V CA 3.344 65.051 62.300 -0.987 0.000 1.018 112 V CB 0.013 31.559 31.823 -0.461 0.000 0.641 112 V HN -0.290 7.644 8.190 -0.387 0.024 0.445 113 L N -3.307 117.523 121.223 -0.656 0.000 2.191 113 L HA -0.343 3.426 4.340 -0.953 0.000 0.212 113 L C 1.592 178.277 176.870 -0.309 0.000 1.103 113 L CA 2.177 56.630 54.840 -0.645 0.000 0.769 113 L CB -1.336 40.430 42.059 -0.489 0.000 0.908 113 L HN -0.628 7.287 8.230 -0.525 0.000 0.438 114 K N -2.890 117.345 120.400 -0.275 0.000 2.147 114 K HA -0.274 4.096 4.320 0.083 0.000 0.205 114 K C 1.848 178.464 176.600 0.028 0.000 1.049 114 K CA 2.451 58.705 56.287 -0.056 0.000 0.936 114 K CB 0.329 32.814 32.500 -0.025 0.000 0.722 114 K HN -0.635 7.267 8.250 -0.378 0.121 0.446 115 F N -7.473 112.497 119.950 0.032 0.000 2.682 115 F HA 0.284 4.854 4.527 0.072 0.000 0.308 115 F C -0.421 175.391 175.800 0.020 0.000 1.093 115 F CA -1.877 56.146 58.000 0.038 0.000 1.244 115 F CB 0.302 39.315 39.000 0.023 0.000 1.052 115 F HN -0.681 7.061 8.300 -0.909 0.012 0.573 116 V N 2.775 122.629 119.914 -0.099 0.000 2.479 116 V HA -0.265 3.995 4.120 0.023 -0.127 0.281 116 V C -0.243 175.975 176.094 0.206 0.000 1.031 116 V CA 1.762 64.000 62.300 -0.103 0.000 1.038 116 V CB -0.303 31.157 31.823 -0.606 0.000 0.981 116 V HN -0.238 7.612 8.190 -0.368 0.119 0.478 117 R N 6.358 126.988 120.500 0.218 0.000 2.540 117 R HA 0.278 4.869 4.340 0.419 0.000 0.273 117 R C -0.458 175.950 176.300 0.180 0.000 0.937 117 R CA -0.255 56.007 56.100 0.269 0.000 1.127 117 R CB -0.358 30.065 30.300 0.205 0.000 1.745 117 R HN 1.045 9.864 8.270 0.140 -0.465 0.485 118 N N 0.163 118.942 118.700 0.133 0.000 2.188 118 N HA -0.176 4.615 4.740 0.085 0.000 0.184 118 N C -0.158 175.407 175.510 0.093 0.000 1.018 118 N CA 2.181 55.287 53.050 0.094 0.000 0.858 118 N CB 1.258 39.791 38.487 0.076 0.000 0.989 118 N HN 0.353 9.310 8.380 0.120 -0.506 0.426 119 V N 0.518 120.502 119.914 0.115 0.000 2.547 119 V HA 0.223 4.392 4.120 0.081 0.000 0.299 119 V C -2.378 173.839 176.094 0.204 0.000 1.040 119 V CA -3.276 59.093 62.300 0.115 0.000 0.913 119 V CB 1.809 33.678 31.823 0.078 0.000 0.992 119 V HN -0.490 7.760 8.190 0.122 0.014 0.449 120 P HA 0.081 4.515 4.420 0.023 0.000 0.268 120 P C -1.470 175.933 177.300 0.171 0.000 1.204 120 P CA -0.223 62.925 63.100 0.079 0.000 0.768 120 P CB 0.660 32.365 31.700 0.009 0.000 0.842 121 W N -3.425 117.823 121.300 -0.087 0.000 3.213 121 W HA 0.678 5.509 4.660 -0.103 -0.233 0.318 121 W C -2.405 173.999 176.519 -0.191 0.000 1.248 121 W CA -2.061 55.203 57.345 -0.134 0.000 1.187 121 W CB 2.952 32.313 29.460 -0.164 0.000 1.403 121 W HN -0.225 7.759 8.180 -0.325 0.000 0.556 122 E N -3.231 116.913 120.200 -0.094 0.000 2.430 122 E HA 0.361 4.372 4.350 -0.565 0.000 0.279 122 E C -2.560 173.926 176.600 -0.189 0.000 1.003 122 E CA -2.010 54.225 56.400 -0.274 0.000 0.801 122 E CB 3.300 32.910 29.700 -0.151 0.000 1.313 122 E HN 0.582 8.985 8.360 0.070 0.000 0.459 123 F N 0.249 120.251 119.950 0.086 0.000 2.384 123 F HA 0.917 5.724 4.527 0.135 -0.199 0.338 123 F C 1.283 177.117 175.800 0.056 0.000 1.103 123 F CA -0.147 57.911 58.000 0.097 0.000 1.157 123 F CB 1.224 40.270 39.000 0.078 0.000 1.167 123 F HN 0.347 8.674 8.300 0.046 0.000 0.529 124 G N 0.495 109.439 108.800 0.239 0.000 4.189 124 G HA2 -0.047 3.994 3.960 0.135 0.000 0.220 124 G HA3 -0.047 3.982 3.960 0.115 0.000 0.220 124 G C -1.572 173.400 174.900 0.121 0.000 1.071 124 G CA 0.307 45.494 45.100 0.146 0.000 0.854 124 G HN 0.409 8.858 8.290 0.266 0.000 0.426 125 D N -0.145 120.339 120.400 0.139 0.000 4.733 125 D HA -0.338 4.362 4.640 0.101 0.000 0.239 125 D C -1.225 175.127 176.300 0.086 0.000 1.075 125 D CA 1.320 55.379 54.000 0.098 0.000 1.258 125 D CB -0.191 40.651 40.800 0.071 0.000 0.761 125 D HN -0.742 7.746 8.370 0.197 0.000 0.378 126 V N -0.560 119.401 119.914 0.077 0.000 3.113 126 V HA 0.458 4.643 4.120 0.109 0.000 0.316 126 V C 0.042 176.178 176.094 0.071 0.000 1.125 126 V CA -2.969 59.385 62.300 0.089 0.000 1.026 126 V CB 3.369 35.246 31.823 0.090 0.000 1.080 126 V HN 0.154 8.383 8.190 0.064 0.000 0.444 127 I N -1.039 119.606 120.570 0.125 0.000 2.127 127 I HA -0.165 4.047 4.170 0.071 0.000 0.241 127 I C -0.718 175.401 176.117 0.002 0.000 1.075 127 I CA 2.145 63.510 61.300 0.109 0.000 1.334 127 I CB -2.919 35.231 38.000 0.250 0.000 1.040 127 I HN 0.463 8.794 8.210 0.202 0.000 0.405 128 P HA 0.144 4.463 4.420 -0.169 0.000 0.297 128 P C -0.126 177.077 177.300 -0.162 0.000 1.303 128 P CA -0.506 62.480 63.100 -0.191 0.000 0.753 128 P CB 1.103 32.576 31.700 -0.378 0.000 1.281 129 D N -1.577 118.699 120.400 -0.208 0.000 2.202 129 D HA 0.012 4.477 4.640 -0.292 0.000 0.214 129 D C -0.228 175.757 176.300 -0.524 0.000 0.967 129 D CA 3.748 57.521 54.000 -0.379 0.000 0.871 129 D CB 1.657 42.188 40.800 -0.447 0.000 1.020 129 D HN -0.317 7.945 8.370 -0.181 0.000 0.474 130 Y N -3.863 116.395 120.300 -0.069 0.000 2.329 130 Y HA 0.391 5.046 4.550 -0.070 -0.147 0.328 130 Y C -1.731 174.107 175.900 -0.104 0.000 0.992 130 Y CA -1.742 56.308 58.100 -0.083 0.000 1.151 130 Y CB 2.170 40.573 38.460 -0.096 0.000 1.150 130 Y HN 0.112 8.331 8.280 -0.103 0.000 0.450 131 V N 3.380 123.326 119.914 0.053 0.000 2.383 131 V HA 0.199 4.271 4.120 -0.080 0.000 0.275 131 V C -1.565 174.568 176.094 0.064 0.000 1.036 131 V CA -1.552 60.745 62.300 -0.006 0.000 0.889 131 V CB 1.764 33.578 31.823 -0.015 0.000 0.985 131 V HN 0.571 8.805 8.190 0.074 0.000 0.459 132 L N 7.315 128.581 121.223 0.072 0.000 2.513 132 L HA 0.401 4.800 4.340 0.099 0.000 0.222 132 L C -0.455 176.481 176.870 0.109 0.000 1.096 132 L CA -1.376 53.531 54.840 0.112 0.000 0.857 132 L CB -0.782 41.396 42.059 0.198 0.000 1.026 132 L HN 0.397 8.652 8.230 0.042 0.000 0.469 133 G N -3.942 104.927 108.800 0.116 0.000 2.601 133 G HA2 0.104 4.126 3.960 0.103 0.000 0.291 133 G HA3 0.104 4.134 3.960 0.117 0.000 0.291 133 G C -0.940 174.066 174.900 0.177 0.000 1.456 133 G CA 0.626 45.800 45.100 0.123 0.000 0.804 133 G HN -0.525 7.793 8.290 0.106 0.036 0.499 134 Q N -0.097 119.801 119.800 0.164 0.000 2.291 134 Q HA -0.168 4.327 4.340 0.259 0.000 0.206 134 Q C 0.480 176.635 176.000 0.259 0.000 0.976 134 Q CA 2.281 58.203 55.803 0.198 0.000 0.875 134 Q CB 0.119 28.917 28.738 0.101 0.000 0.927 134 Q HN 0.422 8.764 8.270 0.119 0.000 0.450 135 S N -8.460 107.384 115.700 0.240 0.000 2.701 135 S HA 0.184 4.852 4.470 0.329 0.000 0.242 135 S C -1.055 173.721 174.600 0.293 0.000 1.025 135 S CA -0.607 57.752 58.200 0.266 0.000 1.016 135 S CB 1.122 64.401 63.200 0.131 0.000 0.977 135 S HN -0.282 8.102 8.310 0.184 0.037 0.546 136 T N 6.309 121.008 114.554 0.242 0.000 2.847 136 T HA 0.727 5.375 4.350 0.149 -0.208 0.291 136 T C -1.813 172.905 174.700 0.030 0.000 0.998 136 T CA 0.887 63.080 62.100 0.155 0.000 0.967 136 T CB 2.684 71.664 68.868 0.187 0.000 0.954 136 T HN -0.341 7.906 8.240 0.248 0.141 0.441 137 C N 4.634 123.872 119.300 -0.103 0.000 2.712 137 C HA 0.795 5.225 4.460 -0.201 -0.091 0.308 137 C C -2.697 172.194 174.990 -0.165 0.000 1.201 137 C CA -4.045 54.814 59.018 -0.266 0.000 1.554 137 C CB 3.716 31.009 27.740 -0.746 0.000 2.117 137 C HN 1.017 9.217 8.230 -0.050 0.000 0.480 138 A N 1.467 124.226 122.820 -0.102 0.000 2.350 138 A HA 1.075 5.591 4.320 -0.078 -0.242 0.324 138 A C -2.006 175.598 177.584 0.033 0.000 1.118 138 A CA -2.323 49.699 52.037 -0.026 0.000 0.783 138 A CB 3.358 22.373 19.000 0.025 0.000 1.236 138 A HN 1.176 9.176 8.150 -0.073 0.106 0.457 139 L N -0.268 120.971 121.223 0.027 0.000 2.334 139 L HA 0.533 5.012 4.340 -0.013 -0.147 0.273 139 L C -1.446 175.508 176.870 0.140 0.000 1.013 139 L CA -2.436 52.418 54.840 0.022 0.000 0.816 139 L CB 2.493 44.517 42.059 -0.059 0.000 1.278 139 L HN 0.848 9.077 8.230 -0.003 0.000 0.431 140 F N 4.636 124.585 119.950 -0.002 0.000 2.402 140 F HA 0.519 5.256 4.527 0.090 -0.156 0.355 140 F C -2.150 173.702 175.800 0.088 0.000 1.123 140 F CA -1.277 56.761 58.000 0.062 0.000 1.021 140 F CB 2.956 41.984 39.000 0.048 0.000 1.160 140 F HN 0.296 9.197 8.300 0.165 -0.502 0.451 141 L N 7.532 128.522 121.223 -0.388 0.000 2.404 141 L HA 0.529 4.906 4.340 0.062 0.000 0.272 141 L C -2.477 174.143 176.870 -0.416 0.000 0.980 141 L CA -0.986 53.739 54.840 -0.192 0.000 0.836 141 L CB 3.418 45.447 42.059 -0.050 0.000 1.238 141 L HN 0.871 8.766 8.230 -0.557 0.000 0.408 142 S N 6.629 122.173 115.700 -0.260 0.000 2.528 142 S HA 0.081 4.474 4.470 -0.322 -0.116 0.277 142 S C 0.676 175.265 174.600 -0.018 0.000 1.297 142 S CA -0.885 57.215 58.200 -0.167 0.000 1.052 142 S CB 0.675 63.886 63.200 0.018 0.000 0.917 142 S HN 0.622 8.876 8.310 -0.093 0.000 0.492 143 L N 7.959 129.147 121.223 -0.059 0.000 2.141 143 L HA -0.150 4.194 4.340 0.006 0.000 0.209 143 L C 1.089 178.002 176.870 0.071 0.000 1.094 143 L CA 3.205 58.042 54.840 -0.005 0.000 0.763 143 L CB 0.129 42.151 42.059 -0.061 0.000 0.908 143 L HN 1.007 9.055 8.230 -0.116 0.112 0.437 144 R N -2.012 118.527 120.500 0.065 0.000 2.092 144 R HA -0.326 4.048 4.340 0.058 0.000 0.231 144 R C 1.469 177.828 176.300 0.098 0.000 1.119 144 R CA 2.252 58.398 56.100 0.076 0.000 0.970 144 R CB -0.999 29.348 30.300 0.079 0.000 0.864 144 R HN -0.417 7.865 8.270 0.045 0.015 0.440 145 Y N -0.550 119.754 120.300 0.006 0.000 2.200 145 Y HA -0.338 4.206 4.550 -0.009 0.000 0.290 145 Y C 1.769 177.690 175.900 0.034 0.000 1.137 145 Y CA 3.505 61.597 58.100 -0.013 0.000 1.163 145 Y CB 0.065 38.470 38.460 -0.092 0.000 0.988 145 Y HN -0.765 7.544 8.280 0.202 0.092 0.518 146 H N 1.101 120.121 119.070 -0.084 0.000 2.387 146 H HA -0.265 4.436 4.556 -0.149 -0.234 0.299 146 H C 1.258 176.530 175.328 -0.093 0.000 1.090 146 H CA 3.187 59.177 56.048 -0.098 0.000 1.332 146 H CB 0.265 30.016 29.762 -0.019 0.000 1.386 146 H HN 0.188 8.595 8.280 0.211 0.000 0.516 147 N N -2.248 116.430 118.700 -0.037 0.000 2.149 147 N HA -0.213 4.487 4.740 -0.065 0.000 0.188 147 N C 1.415 176.848 175.510 -0.128 0.000 1.019 147 N CA 2.234 55.246 53.050 -0.063 0.000 0.857 147 N CB 0.215 38.712 38.487 0.016 0.000 0.997 147 N HN -0.273 7.964 8.380 0.080 0.191 0.426 148 L N -2.941 118.189 121.223 -0.156 0.000 2.168 148 L HA -0.012 4.258 4.340 -0.117 0.000 0.203 148 L C 0.251 176.996 176.870 -0.209 0.000 1.078 148 L CA 1.645 56.385 54.840 -0.167 0.000 0.780 148 L CB 0.854 42.833 42.059 -0.134 0.000 0.939 148 L HN -0.616 7.415 8.230 -0.150 0.110 0.451 149 H N -1.289 117.476 119.070 -0.510 0.000 2.917 149 H HA 0.307 4.687 4.556 -0.294 0.000 0.279 149 H C -1.471 173.646 175.328 -0.351 0.000 1.211 149 H CA -3.308 52.466 56.048 -0.457 0.000 1.534 149 H CB 2.402 31.765 29.762 -0.666 0.000 1.581 149 H HN 0.250 8.065 8.280 -0.462 0.188 0.510 150 P HA 0.022 4.079 4.420 -0.683 -0.048 0.222 150 P C 0.740 178.076 177.300 0.061 0.000 1.153 150 P CA 1.381 64.280 63.100 -0.336 0.000 0.798 150 P CB 0.627 32.096 31.700 -0.385 0.000 0.796 151 D N -2.419 117.964 120.400 -0.029 0.000 2.219 151 D HA -0.261 4.430 4.640 0.084 0.000 0.205 151 D C 0.948 177.210 176.300 -0.065 0.000 0.970 151 D CA 2.593 56.598 54.000 0.007 0.000 0.851 151 D CB -0.336 40.507 40.800 0.071 0.000 0.943 151 D HN 0.387 8.735 8.370 0.013 0.031 0.488 152 Y N -0.570 119.395 120.300 -0.559 0.000 2.128 152 Y HA -0.373 4.021 4.550 -0.261 0.000 0.284 152 Y C 1.117 176.982 175.900 -0.059 0.000 1.154 152 Y CA 3.486 61.386 58.100 -0.333 0.000 1.149 152 Y CB 0.054 38.359 38.460 -0.258 0.000 0.976 152 Y HN -0.912 6.890 8.280 -0.747 0.030 0.505 153 I N -1.462 119.141 120.570 0.055 0.000 2.439 153 I HA -0.432 3.567 4.170 -0.284 0.000 0.251 153 I C 0.851 176.862 176.117 -0.176 0.000 1.139 153 I CA 0.593 61.836 61.300 -0.095 0.000 1.438 153 I CB -0.279 37.728 38.000 0.012 0.000 1.085 153 I HN -0.527 7.830 8.210 0.245 0.000 0.427 154 H N 0.554 119.598 119.070 -0.043 0.000 2.321 154 H HA -0.295 4.244 4.556 -0.027 0.000 0.300 154 H C 2.545 177.838 175.328 -0.059 0.000 1.087 154 H CA 5.084 61.111 56.048 -0.035 0.000 1.319 154 H CB -0.379 29.380 29.762 -0.007 0.000 1.379 154 H HN -0.577 7.733 8.280 0.193 0.085 0.501 155 G N -2.170 106.651 108.800 0.035 0.000 2.422 155 G HA2 -0.356 3.615 3.960 0.019 0.000 0.218 155 G HA3 -0.356 3.592 3.960 -0.019 0.000 0.218 155 G C 0.977 175.833 174.900 -0.073 0.000 1.140 155 G CA 1.627 46.719 45.100 -0.013 0.000 0.775 155 G HN 0.100 8.419 8.290 0.049 0.000 0.545 156 R N 2.770 123.168 120.500 -0.170 0.000 2.083 156 R HA -0.284 3.943 4.340 -0.188 0.000 0.237 156 R C 2.234 178.466 176.300 -0.113 0.000 1.137 156 R CA 2.533 58.509 56.100 -0.206 0.000 0.951 156 R CB -0.484 29.599 30.300 -0.362 0.000 0.851 156 R HN -0.587 7.462 8.270 -0.214 0.093 0.434 157 L N -1.396 119.762 121.223 -0.108 0.000 2.093 157 L HA -0.450 3.851 4.340 -0.065 0.000 0.208 157 L C 1.974 178.832 176.870 -0.020 0.000 1.085 157 L CA 2.957 57.755 54.840 -0.070 0.000 0.755 157 L CB -0.624 41.376 42.059 -0.098 0.000 0.904 157 L HN 0.103 8.251 8.230 -0.136 0.000 0.435 158 Q N -1.373 118.422 119.800 -0.009 0.000 2.135 158 Q HA -0.348 4.002 4.340 0.017 0.000 0.204 158 Q C 2.995 179.006 176.000 0.019 0.000 0.981 158 Q CA 3.007 58.818 55.803 0.013 0.000 0.856 158 Q CB -0.689 28.061 28.738 0.020 0.000 0.902 158 Q HN 0.116 8.377 8.270 -0.016 0.000 0.425 159 S N 1.076 116.786 115.700 0.016 0.000 2.368 159 S HA -0.240 4.249 4.470 0.032 0.000 0.224 159 S C 1.943 176.594 174.600 0.085 0.000 1.029 159 S CA 4.158 62.381 58.200 0.038 0.000 0.988 159 S CB -0.286 62.931 63.200 0.029 0.000 0.838 159 S HN -0.282 8.010 8.310 -0.003 0.017 0.462 160 L N -0.308 120.975 121.223 0.101 0.000 2.291 160 L HA -0.131 4.447 4.340 0.397 0.000 0.214 160 L C 2.094 179.049 176.870 0.142 0.000 1.120 160 L CA 2.027 56.988 54.840 0.202 0.000 0.799 160 L CB -0.812 41.320 42.059 0.123 0.000 0.925 160 L HN -0.540 7.639 8.230 0.050 0.082 0.446 161 G N -1.710 107.132 108.800 0.071 0.000 2.475 161 G HA2 -0.358 3.630 3.960 0.046 0.000 0.220 161 G HA3 -0.358 3.621 3.960 0.031 0.000 0.220 161 G C 0.400 175.322 174.900 0.036 0.000 1.125 161 G CA 2.262 47.389 45.100 0.046 0.000 0.755 161 G HN 0.105 8.256 8.290 0.056 0.173 0.565 162 K N -1.863 118.553 120.400 0.027 0.000 2.387 162 K HA 0.041 4.361 4.320 -0.001 0.000 0.197 162 K C 1.205 177.778 176.600 -0.046 0.000 1.127 162 K CA 0.668 56.952 56.287 -0.004 0.000 0.950 162 K CB -0.491 32.001 32.500 -0.012 0.000 1.017 162 K HN -0.782 7.460 8.250 0.037 0.031 0.519 163 N N -0.100 118.566 118.700 -0.057 0.000 2.188 163 N HA -0.199 4.366 4.740 -0.292 0.000 0.184 163 N C -0.367 174.827 175.510 -0.527 0.000 1.018 163 N CA 3.184 56.065 53.050 -0.282 0.000 0.858 163 N CB 0.856 39.190 38.487 -0.256 0.000 0.989 163 N HN -0.651 7.738 8.380 0.015 0.000 0.426 164 F N -4.957 114.997 119.950 0.006 0.000 2.593 164 F HA 0.210 4.747 4.527 0.017 0.000 0.320 164 F C -1.047 174.761 175.800 0.014 0.000 1.060 164 F CA -1.129 56.879 58.000 0.013 0.000 0.940 164 F CB 2.730 41.739 39.000 0.015 0.000 1.268 164 F HN -0.329 8.072 8.300 0.169 0.000 0.475 165 A N 1.728 124.680 122.820 0.219 0.000 1.884 165 A HA 0.090 4.467 4.320 0.094 0.000 0.212 165 A C -0.839 176.820 177.584 0.125 0.000 1.265 165 A CA 0.872 52.987 52.037 0.129 0.000 0.626 165 A CB 0.780 19.837 19.000 0.096 0.000 0.943 165 A HN 0.265 8.580 8.150 0.275 0.000 0.466 166 L N 1.108 122.415 121.223 0.139 0.000 2.264 166 L HA 0.268 4.660 4.340 0.086 0.000 0.289 166 L C -1.808 175.110 176.870 0.080 0.000 1.044 166 L CA -0.847 54.057 54.840 0.107 0.000 0.807 166 L CB 0.536 42.670 42.059 0.125 0.000 1.192 166 L HN 0.015 8.346 8.230 0.169 0.000 0.425 167 R N 5.644 126.169 120.500 0.041 0.000 2.409 167 R HA 0.583 5.066 4.340 -0.047 -0.171 0.313 167 R C -1.657 174.620 176.300 -0.040 0.000 0.953 167 R CA -1.811 54.281 56.100 -0.014 0.000 0.849 167 R CB 1.178 31.477 30.300 -0.003 0.000 1.171 167 R HN 0.310 8.607 8.270 0.044 0.000 0.458 168 V N 5.312 125.181 119.914 -0.076 0.000 2.398 168 V HA 0.195 4.376 4.120 -0.074 -0.105 0.286 168 V C -2.430 173.607 176.094 -0.095 0.000 1.026 168 V CA -0.823 61.421 62.300 -0.094 0.000 0.868 168 V CB 2.461 34.186 31.823 -0.163 0.000 0.982 168 V HN 1.052 9.077 8.190 -0.094 0.109 0.443 169 L N 8.612 129.768 121.223 -0.111 0.000 2.262 169 L HA 0.369 4.650 4.340 -0.099 0.000 0.288 169 L C -2.954 173.817 176.870 -0.166 0.000 1.035 169 L CA -1.520 53.244 54.840 -0.126 0.000 0.820 169 L CB 2.006 43.978 42.059 -0.146 0.000 1.204 169 L HN 1.083 9.126 8.230 -0.115 0.117 0.424 170 L N 8.985 130.125 121.223 -0.138 0.000 2.262 170 L HA 0.567 4.898 4.340 -0.274 -0.155 0.288 170 L C -2.277 174.418 176.870 -0.292 0.000 1.035 170 L CA -1.721 53.003 54.840 -0.194 0.000 0.820 170 L CB 1.643 43.676 42.059 -0.042 0.000 1.204 170 L HN 0.920 9.000 8.230 -0.072 0.107 0.424 171 V N 8.048 127.760 119.914 -0.338 0.000 2.472 171 V HA 0.715 4.848 4.120 -0.412 -0.260 0.290 171 V C -1.832 174.021 176.094 -0.401 0.000 1.037 171 V CA -1.569 60.505 62.300 -0.377 0.000 0.908 171 V CB 2.161 33.788 31.823 -0.327 0.000 0.985 171 V HN 1.062 9.051 8.190 -0.334 0.000 0.454 172 Q N 5.729 125.280 119.800 -0.414 0.000 2.341 172 Q HA 0.543 4.897 4.340 -0.271 -0.177 0.268 172 Q C -0.905 174.982 176.000 -0.188 0.000 1.013 172 Q CA -1.823 53.802 55.803 -0.297 0.000 0.798 172 Q CB 3.249 31.809 28.738 -0.298 0.000 1.253 172 Q HN 0.687 8.687 8.270 -0.449 0.000 0.457 173 V N 9.240 129.054 119.914 -0.166 0.000 2.555 173 V HA -0.187 3.885 4.120 -0.081 0.000 0.286 173 V C -1.425 174.693 176.094 0.040 0.000 1.044 173 V CA 1.485 63.743 62.300 -0.070 0.000 1.026 173 V CB -0.085 31.696 31.823 -0.070 0.000 0.981 173 V HN 0.764 8.820 8.190 -0.224 0.000 0.480 174 D N 4.608 125.038 120.400 0.050 0.000 2.399 174 D HA -0.013 4.680 4.640 0.087 0.000 0.269 174 D C -0.659 175.685 176.300 0.073 0.000 1.105 174 D CA 0.006 54.048 54.000 0.071 0.000 0.844 174 D CB 2.468 43.306 40.800 0.063 0.000 1.372 174 D HN 0.194 8.583 8.370 0.032 0.000 0.517 175 V N -3.961 115.993 119.914 0.068 0.000 2.834 175 V HA 0.121 4.275 4.120 0.057 0.000 0.313 175 V C 0.605 176.745 176.094 0.076 0.000 1.060 175 V CA -0.782 61.555 62.300 0.062 0.000 0.989 175 V CB 1.860 33.713 31.823 0.050 0.000 1.041 175 V HN -0.711 7.516 8.190 0.062 0.000 0.459 176 K N 2.006 122.442 120.400 0.061 0.000 2.103 176 K HA -0.093 4.269 4.320 0.069 0.000 0.204 176 K C -0.682 175.955 176.600 0.061 0.000 1.052 176 K CA 1.825 58.146 56.287 0.058 0.000 0.945 176 K CB -0.233 32.289 32.500 0.038 0.000 0.722 176 K HN 0.378 8.658 8.250 0.050 0.000 0.443 177 D N 0.706 121.138 120.400 0.053 0.000 2.460 177 D HA 0.217 4.892 4.640 0.057 0.000 0.268 177 D C -1.350 174.982 176.300 0.052 0.000 1.153 177 D CA -1.951 52.079 54.000 0.050 0.000 0.929 177 D CB 0.206 41.027 40.800 0.035 0.000 1.015 177 D HN -0.161 8.237 8.370 0.047 0.000 0.502 178 P HA 0.191 4.634 4.420 0.040 0.000 0.261 178 P C 0.444 177.762 177.300 0.029 0.000 1.268 178 P CA 0.534 63.661 63.100 0.045 0.000 0.833 178 P CB 0.816 32.546 31.700 0.050 0.000 1.231 179 Q N -0.810 119.013 119.800 0.039 0.000 2.170 179 Q HA -0.269 4.086 4.340 0.024 0.000 0.203 179 Q C 2.103 178.114 176.000 0.018 0.000 0.976 179 Q CA 3.427 59.247 55.803 0.029 0.000 0.858 179 Q CB -1.255 27.505 28.738 0.036 0.000 0.907 179 Q HN 0.741 8.952 8.270 0.048 0.087 0.433 180 Q N -1.517 118.298 119.800 0.026 0.000 2.079 180 Q HA -0.304 4.051 4.340 0.024 0.000 0.200 180 Q C 1.604 177.627 176.000 0.038 0.000 0.974 180 Q CA 3.048 58.869 55.803 0.030 0.000 0.840 180 Q CB -1.019 27.739 28.738 0.033 0.000 0.898 180 Q HN 0.342 8.609 8.270 0.030 0.021 0.430 181 A N 0.367 123.214 122.820 0.045 0.000 1.898 181 A HA -0.191 4.208 4.320 0.132 0.000 0.216 181 A C 2.112 179.667 177.584 -0.048 0.000 1.181 181 A CA 2.558 54.629 52.037 0.056 0.000 0.620 181 A CB -0.664 18.392 19.000 0.094 0.000 0.819 181 A HN -0.535 7.640 8.150 0.042 0.000 0.442 182 L N -2.282 118.906 121.223 -0.058 0.000 2.079 182 L HA -0.522 3.730 4.340 -0.145 0.000 0.210 182 L C 2.030 178.856 176.870 -0.073 0.000 1.081 182 L CA 3.115 57.898 54.840 -0.094 0.000 0.752 182 L CB -0.718 41.291 42.059 -0.083 0.000 0.896 182 L HN 0.312 8.523 8.230 -0.030 0.000 0.433 183 K N -0.300 120.080 120.400 -0.034 0.000 2.009 183 K HA -0.436 3.869 4.320 -0.025 0.000 0.210 183 K C 2.155 178.742 176.600 -0.021 0.000 1.049 183 K CA 3.602 59.877 56.287 -0.020 0.000 0.929 183 K CB -0.278 32.223 32.500 0.001 0.000 0.714 183 K HN -0.181 8.049 8.250 -0.018 0.009 0.440 184 E N -1.212 118.985 120.200 -0.005 0.000 2.106 184 E HA -0.247 4.120 4.350 0.029 0.000 0.192 184 E C 2.824 179.397 176.600 -0.046 0.000 0.984 184 E CA 2.478 58.890 56.400 0.020 0.000 0.806 184 E CB -0.332 29.432 29.700 0.107 0.000 0.750 184 E HN -0.669 7.696 8.360 0.007 0.000 0.458 185 L N -1.009 120.131 121.223 -0.137 0.000 2.056 185 L HA -0.245 3.941 4.340 -0.257 0.000 0.207 185 L C 2.424 179.202 176.870 -0.153 0.000 1.078 185 L CA 2.858 57.566 54.840 -0.219 0.000 0.749 185 L CB -0.637 41.240 42.059 -0.304 0.000 0.901 185 L HN 0.490 8.536 8.230 -0.131 0.105 0.433 186 A N -0.364 122.387 122.820 -0.115 0.000 1.877 186 A HA -0.320 3.938 4.320 -0.104 0.000 0.216 186 A C 1.525 179.071 177.584 -0.064 0.000 1.186 186 A CA 3.365 55.348 52.037 -0.090 0.000 0.620 186 A CB -0.647 18.311 19.000 -0.071 0.000 0.822 186 A HN 0.427 8.405 8.150 -0.108 0.107 0.443 187 K N -1.999 118.374 120.400 -0.045 0.000 2.057 187 K HA -0.327 3.980 4.320 -0.022 0.000 0.206 187 K C 2.331 178.918 176.600 -0.023 0.000 1.050 187 K CA 2.870 59.142 56.287 -0.024 0.000 0.935 187 K CB -0.266 32.231 32.500 -0.005 0.000 0.715 187 K HN -0.239 7.985 8.250 -0.044 0.000 0.439 188 M N -1.631 117.949 119.600 -0.033 0.000 2.229 188 M HA -0.215 4.265 4.480 -0.000 0.000 0.264 188 M C 1.897 178.159 176.300 -0.062 0.000 1.063 188 M CA 3.184 58.462 55.300 -0.037 0.000 1.114 188 M CB -0.224 32.335 32.600 -0.067 0.000 1.387 188 M HN -0.257 8.008 8.290 -0.042 0.000 0.420 189 C N -0.255 118.996 119.300 -0.081 0.000 2.413 189 C HA -0.258 4.152 4.460 -0.083 0.000 0.277 189 C C 2.172 177.134 174.990 -0.047 0.000 1.265 189 C CA 4.652 63.624 59.018 -0.076 0.000 1.752 189 C CB -1.001 26.685 27.740 -0.090 0.000 1.998 189 C HN -0.239 7.838 8.230 -0.091 0.099 0.489 190 I N -1.217 119.332 120.570 -0.036 0.000 2.179 190 I HA -0.414 3.744 4.170 -0.020 0.000 0.242 190 I C 1.192 177.302 176.117 -0.012 0.000 1.088 190 I CA 3.372 64.660 61.300 -0.020 0.000 1.357 190 I CB -0.229 37.762 38.000 -0.015 0.000 1.051 190 I HN -0.965 7.096 8.210 -0.039 0.125 0.409 191 L N -3.343 117.874 121.223 -0.010 0.000 2.109 191 L HA -0.241 4.101 4.340 0.003 0.000 0.207 191 L C 1.381 178.250 176.870 -0.002 0.000 1.086 191 L CA 1.801 56.641 54.840 -0.000 0.000 0.760 191 L CB 0.152 42.217 42.059 0.010 0.000 0.910 191 L HN -0.719 7.422 8.230 -0.014 0.080 0.437 192 A N -5.701 117.111 122.820 -0.014 0.000 2.275 192 A HA 0.129 4.447 4.320 -0.004 0.000 0.212 192 A C -1.175 176.402 177.584 -0.012 0.000 1.201 192 A CA -0.504 51.524 52.037 -0.015 0.000 0.843 192 A CB 1.182 20.160 19.000 -0.037 0.000 0.873 192 A HN 0.215 8.248 8.150 -0.025 0.102 0.492 193 D N -3.522 116.871 120.400 -0.012 0.000 2.828 193 D HA -0.335 4.357 4.640 -0.009 -0.057 0.241 193 D C -1.884 174.410 176.300 -0.009 0.000 1.142 193 D CA 1.391 55.387 54.000 -0.006 0.000 0.755 193 D CB -2.499 38.305 40.800 0.007 0.000 1.014 193 D HN -0.422 7.765 8.370 -0.015 0.174 0.420 194 C N -5.612 113.672 119.300 -0.028 0.000 2.563 194 C HA 0.774 5.350 4.460 -0.021 -0.128 0.314 194 C C -0.259 174.703 174.990 -0.048 0.000 1.199 194 C CA -3.025 55.970 59.018 -0.038 0.000 1.564 194 C CB 3.798 31.501 27.740 -0.061 0.000 2.173 194 C HN -0.042 8.166 8.230 -0.036 0.000 0.485 195 T N 4.727 119.255 114.554 -0.044 0.000 2.779 195 T HA 0.021 4.345 4.350 -0.043 0.000 0.296 195 T C -1.301 173.340 174.700 -0.098 0.000 0.938 195 T CA 1.152 63.221 62.100 -0.051 0.000 1.119 195 T CB 0.490 69.347 68.868 -0.018 0.000 0.891 195 T HN 0.338 8.558 8.240 -0.034 0.000 0.526 196 L N 8.532 129.687 121.223 -0.114 0.000 2.290 196 L HA 0.353 4.725 4.340 -0.173 -0.136 0.284 196 L C -1.158 175.589 176.870 -0.205 0.000 1.078 196 L CA -0.707 54.037 54.840 -0.160 0.000 0.815 196 L CB 0.461 42.432 42.059 -0.147 0.000 1.162 196 L HN 0.457 8.632 8.230 -0.092 0.000 0.435 197 I N 7.682 128.085 120.570 -0.278 0.000 2.465 197 I HA 0.237 4.191 4.170 -0.359 0.000 0.291 197 I C -2.013 173.864 176.117 -0.400 0.000 1.014 197 I CA -2.268 58.794 61.300 -0.397 0.000 1.093 197 I CB 2.747 40.357 38.000 -0.650 0.000 1.267 197 I HN 0.846 8.898 8.210 -0.264 0.000 0.431 198 L N 7.000 127.972 121.223 -0.419 0.000 2.325 198 L HA 0.491 4.650 4.340 -0.478 -0.106 0.278 198 L C -1.546 174.983 176.870 -0.569 0.000 1.023 198 L CA -1.659 52.875 54.840 -0.510 0.000 0.811 198 L CB 2.519 44.247 42.059 -0.552 0.000 1.249 198 L HN 0.351 8.347 8.230 -0.390 0.000 0.431 199 A N 4.436 126.902 122.820 -0.591 0.000 2.374 199 A HA 0.406 4.508 4.320 -0.364 0.000 0.305 199 A C -1.620 175.707 177.584 -0.429 0.000 1.053 199 A CA -0.529 51.257 52.037 -0.418 0.000 0.726 199 A CB 2.670 21.554 19.000 -0.194 0.000 1.229 199 A HN 0.445 8.244 8.150 -0.585 0.000 0.431 200 W N 0.892 122.182 121.300 -0.017 0.000 3.290 200 W HA -0.005 4.647 4.660 -0.013 0.000 0.287 200 W C -0.875 175.657 176.519 0.022 0.000 1.288 200 W CA -0.377 56.965 57.345 -0.005 0.000 1.725 200 W CB 0.347 29.802 29.460 -0.008 0.000 1.103 200 W HN 0.436 8.616 8.180 0.001 0.000 0.670 201 S N -6.148 109.666 115.700 0.190 0.000 2.615 201 S HA 0.360 4.934 4.470 0.173 0.000 0.268 201 S C -1.739 172.980 174.600 0.199 0.000 1.146 201 S CA -1.826 56.483 58.200 0.183 0.000 0.818 201 S CB 0.851 64.157 63.200 0.177 0.000 1.111 201 S HN -1.007 7.303 8.310 0.123 0.073 0.465 202 P HA -0.052 4.545 4.420 0.296 0.000 0.222 202 P C 0.982 178.564 177.300 0.471 0.000 1.147 202 P CA 2.015 65.311 63.100 0.326 0.000 0.790 202 P CB 0.197 32.085 31.700 0.313 0.000 0.780 203 E N -0.954 119.492 120.200 0.409 0.000 2.028 203 E HA -0.378 4.169 4.350 0.328 0.000 0.191 203 E C 2.070 178.793 176.600 0.205 0.000 0.988 203 E CA 3.842 60.386 56.400 0.240 0.000 0.799 203 E CB -0.598 29.095 29.700 -0.012 0.000 0.755 203 E HN 0.330 8.831 8.360 0.300 0.039 0.447 204 E N -1.366 118.933 120.200 0.165 0.000 2.118 204 E HA -0.313 4.112 4.350 0.126 0.000 0.195 204 E C 2.376 179.056 176.600 0.133 0.000 0.992 204 E CA 2.658 59.137 56.400 0.132 0.000 0.804 204 E CB -0.624 29.141 29.700 0.108 0.000 0.741 204 E HN -0.452 8.009 8.360 0.168 0.000 0.458 205 A N -1.132 121.776 122.820 0.147 0.000 1.873 205 A HA -0.160 4.230 4.320 0.117 0.000 0.215 205 A C 2.314 179.960 177.584 0.104 0.000 1.186 205 A CA 2.953 55.079 52.037 0.148 0.000 0.616 205 A CB -0.662 18.490 19.000 0.254 0.000 0.823 205 A HN -0.354 7.814 8.150 0.171 0.085 0.442 206 G N -1.709 107.165 108.800 0.123 0.000 2.404 206 G HA2 -0.351 3.520 3.960 -0.148 0.000 0.215 206 G HA3 -0.351 3.732 3.960 0.205 0.000 0.215 206 G C 1.108 176.048 174.900 0.066 0.000 1.174 206 G CA 1.711 46.842 45.100 0.052 0.000 0.780 206 G HN 0.241 8.483 8.290 0.225 0.183 0.537 207 R N 1.758 122.337 120.500 0.132 0.000 2.096 207 R HA -0.241 4.279 4.340 0.075 -0.134 0.235 207 R C 1.977 178.325 176.300 0.081 0.000 1.127 207 R CA 2.762 58.919 56.100 0.095 0.000 0.968 207 R CB -0.801 29.555 30.300 0.093 0.000 0.861 207 R HN 0.244 8.621 8.270 0.178 0.000 0.440 208 Y N 1.857 122.151 120.300 -0.010 0.000 2.163 208 Y HA -0.333 4.212 4.550 -0.008 0.000 0.288 208 Y C 1.584 177.469 175.900 -0.024 0.000 1.136 208 Y CA 3.355 61.442 58.100 -0.023 0.000 1.147 208 Y CB 0.212 38.644 38.460 -0.048 0.000 0.987 208 Y HN -0.515 7.884 8.280 0.218 0.012 0.509 209 L N -2.131 119.018 121.223 -0.123 0.000 2.017 209 L HA -0.565 3.591 4.340 -0.307 0.000 0.208 209 L C 2.203 178.973 176.870 -0.167 0.000 1.073 209 L CA 3.447 58.140 54.840 -0.246 0.000 0.745 209 L CB -0.484 41.340 42.059 -0.391 0.000 0.894 209 L HN 0.026 8.257 8.230 0.002 0.000 0.432 210 E N -1.812 118.319 120.200 -0.115 0.000 2.051 210 E HA -0.381 3.944 4.350 -0.041 0.000 0.192 210 E C 2.674 179.271 176.600 -0.004 0.000 0.991 210 E CA 3.250 59.624 56.400 -0.042 0.000 0.799 210 E CB -0.168 29.530 29.700 -0.003 0.000 0.748 210 E HN 0.113 8.409 8.360 -0.107 0.000 0.449 211 T N 1.072 115.607 114.554 -0.032 0.000 2.867 211 T HA -0.236 4.180 4.350 0.111 0.000 0.268 211 T C 1.367 176.014 174.700 -0.087 0.000 1.057 211 T CA 3.812 65.895 62.100 -0.029 0.000 1.136 211 T CB -0.090 68.706 68.868 -0.119 0.000 0.874 211 T HN -0.008 8.201 8.240 -0.052 0.000 0.466 212 Y N 3.308 123.410 120.300 -0.330 0.000 2.163 212 Y HA -0.414 3.933 4.550 -0.339 0.000 0.288 212 Y C 1.564 177.387 175.900 -0.128 0.000 1.136 212 Y CA 3.885 61.775 58.100 -0.350 0.000 1.147 212 Y CB 0.098 38.183 38.460 -0.625 0.000 0.987 212 Y HN 0.253 8.406 8.280 -0.184 0.017 0.509 213 K N -1.886 118.538 120.400 0.040 0.000 2.228 213 K HA -0.247 4.072 4.320 -0.002 0.000 0.202 213 K C 1.329 177.940 176.600 0.018 0.000 1.051 213 K CA 1.249 57.554 56.287 0.029 0.000 0.960 213 K CB -0.139 32.396 32.500 0.058 0.000 0.743 213 K HN -0.275 8.005 8.250 0.049 0.000 0.458 214 A N -1.629 121.232 122.820 0.068 0.000 1.933 214 A HA -0.189 4.146 4.320 0.024 0.000 0.218 214 A C 1.445 179.052 177.584 0.038 0.000 1.175 214 A CA 2.403 54.486 52.037 0.077 0.000 0.628 214 A CB -0.072 19.013 19.000 0.142 0.000 0.814 214 A HN -0.076 8.119 8.150 0.075 0.000 0.444 215 Y N -4.708 115.514 120.300 -0.130 0.000 2.343 215 Y HA -0.073 4.416 4.550 -0.102 0.000 0.294 215 Y C 0.030 175.819 175.900 -0.185 0.000 1.122 215 Y CA 0.768 58.780 58.100 -0.146 0.000 1.173 215 Y CB 0.941 39.304 38.460 -0.162 0.000 1.077 215 Y HN -0.695 7.752 8.280 0.303 0.016 0.542 216 E N -6.085 114.042 120.200 -0.122 0.000 3.070 216 E HA -0.384 3.818 4.350 -0.352 -0.063 0.285 216 E C -1.423 175.014 176.600 -0.271 0.000 0.972 216 E CA 0.712 56.976 56.400 -0.226 0.000 0.915 216 E CB -2.590 27.052 29.700 -0.097 0.000 1.466 216 E HN 0.078 8.235 8.360 -0.151 0.112 0.432 217 Q N -0.604 119.010 119.800 -0.309 0.000 2.286 217 Q HA -0.007 4.262 4.340 -0.118 0.000 0.257 217 Q C -0.593 175.205 176.000 -0.337 0.000 0.941 217 Q CA -0.630 55.044 55.803 -0.215 0.000 0.912 217 Q CB 0.938 29.621 28.738 -0.093 0.000 1.192 217 Q HN -0.480 7.558 8.270 -0.307 0.047 0.410 218 K N 6.359 126.686 120.400 -0.122 0.000 2.355 218 K HA 0.068 4.443 4.320 0.092 0.000 0.270 218 K C -1.500 175.161 176.600 0.101 0.000 1.003 218 K CA -1.840 54.465 56.287 0.031 0.000 0.957 218 K CB -1.320 31.223 32.500 0.071 0.000 0.939 218 K HN 0.206 8.410 8.250 -0.077 0.000 0.482 219 P HA 0.000 4.542 4.420 0.203 0.000 0.216 219 P CA 0.000 63.239 63.100 0.231 0.000 0.800 219 P CB 0.000 31.899 31.700 0.332 0.000 0.726