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 2jnw_1_A DATA FIRST_RESID 99 DATA SEQUENCE NSIIVSPRQR GNPVLKFVRN VPWEFGDVIP DYVLGQSTCA LFLSLRYHNL DATA SEQUENCE HPDYIHGRLQ SLGKNFALRV LLVQVDVKDP QQALKELAKM CILADCTLIL DATA SEQUENCE AWSPEEAGRY LETYKA 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 99 N HA 0.000 4.786 4.740 0.077 0.000 0.220 99 N C 0.000 175.561 175.510 0.085 0.000 1.280 99 N CA 0.000 53.100 53.050 0.083 0.000 0.885 99 N CB 0.000 38.527 38.487 0.067 0.000 1.341 100 S N 3.091 118.836 115.700 0.075 0.000 2.455 100 S HA 0.017 4.541 4.470 0.090 0.000 0.278 100 S C 0.700 175.375 174.600 0.125 0.000 1.216 100 S CA -0.031 58.220 58.200 0.085 0.000 1.055 100 S CB 0.164 63.394 63.200 0.050 0.000 0.939 100 S HN -0.032 8.317 8.310 0.065 0.000 0.494 101 I N 1.403 122.074 120.570 0.169 0.000 3.360 101 I HA -0.390 4.044 4.170 0.187 -0.151 0.325 101 I C 0.122 176.379 176.117 0.233 0.000 1.149 101 I CA 0.989 62.421 61.300 0.219 0.000 1.448 101 I CB -0.442 37.733 38.000 0.291 0.000 1.260 101 I HN -0.154 8.150 8.210 0.156 0.000 0.541 102 I N 2.011 122.729 120.570 0.246 0.000 2.500 102 I HA 0.531 5.049 4.170 0.247 -0.200 0.286 102 I C -0.938 175.342 176.117 0.271 0.000 1.063 102 I CA -1.803 59.641 61.300 0.240 0.000 1.062 102 I CB 1.373 39.479 38.000 0.178 0.000 1.223 102 I HN -0.406 7.952 8.210 0.247 0.000 0.435 103 V N 7.065 127.190 119.914 0.352 0.000 3.103 103 V HA 0.932 5.280 4.120 0.047 -0.199 0.318 103 V C -0.976 175.250 176.094 0.218 0.000 1.114 103 V CA -3.581 58.877 62.300 0.263 0.000 1.020 103 V CB 3.551 35.660 31.823 0.477 0.000 1.085 103 V HN 0.949 9.284 8.190 0.426 0.111 0.446 104 S N 0.413 116.101 115.700 -0.021 0.000 2.508 104 S HA 0.768 5.394 4.470 -0.009 -0.162 0.284 104 S C -0.053 174.410 174.600 -0.229 0.000 1.192 104 S CA -4.154 54.003 58.200 -0.071 0.000 1.070 104 S CB 1.235 64.346 63.200 -0.149 0.000 1.004 104 S HN -0.295 7.868 8.310 -0.245 0.000 0.493 105 P HA -0.129 3.218 4.420 -1.788 0.000 0.231 105 P C 0.521 177.537 177.300 -0.475 0.000 1.158 105 P CA 1.596 64.200 63.100 -0.827 0.000 0.763 105 P CB -0.105 31.276 31.700 -0.532 0.000 0.805 106 R N -0.878 119.451 120.500 -0.285 0.000 2.313 106 R HA -0.088 4.140 4.340 -0.187 0.000 0.199 106 R C 0.707 176.889 176.300 -0.197 0.000 0.958 106 R CA 1.413 57.395 56.100 -0.196 0.000 1.047 106 R CB -0.344 29.883 30.300 -0.123 0.000 0.955 106 R HN -0.055 7.976 8.270 -0.245 0.091 0.481 107 Q N -1.580 118.090 119.800 -0.217 0.000 2.247 107 Q HA 0.109 4.341 4.340 -0.180 0.000 0.211 107 Q C -0.272 175.692 176.000 -0.061 0.000 0.861 107 Q CA -0.763 54.950 55.803 -0.150 0.000 0.949 107 Q CB 0.648 29.296 28.738 -0.150 0.000 1.115 107 Q HN 0.333 8.206 8.270 -0.281 0.229 0.507 108 R N -1.129 119.301 120.500 -0.117 0.000 3.325 108 R HA -0.420 4.152 4.340 0.386 0.000 0.269 108 R C 1.327 177.639 176.300 0.020 0.000 1.073 108 R CA 2.037 58.172 56.100 0.059 0.000 1.142 108 R CB 0.390 30.627 30.300 -0.105 0.000 1.050 108 R HN -0.941 6.987 8.270 -0.286 0.170 0.513 109 G N -2.010 106.821 108.800 0.052 0.000 5.001 109 G HA2 -0.567 3.408 3.960 0.025 0.000 0.306 109 G HA3 -0.567 3.374 3.960 -0.031 0.000 0.306 109 G C -0.632 174.259 174.900 -0.015 0.000 1.491 109 G CA 1.173 46.276 45.100 0.005 0.000 1.324 109 G HN 0.243 8.599 8.290 0.109 0.000 0.829 110 N N 3.689 122.342 118.700 -0.078 0.000 1.792 110 N HA -0.185 4.462 4.740 -0.155 0.000 0.321 110 N C 0.035 175.515 175.510 -0.051 0.000 1.314 110 N CA -0.298 52.674 53.050 -0.130 0.000 0.814 110 N CB 0.155 38.503 38.487 -0.233 0.000 1.073 110 N HN 0.136 8.427 8.380 -0.107 0.025 0.503 111 P HA -0.088 4.347 4.420 0.025 0.000 0.228 111 P C 1.110 178.496 177.300 0.144 0.000 1.151 111 P CA 1.510 64.649 63.100 0.064 0.000 0.770 111 P CB 0.420 32.194 31.700 0.124 0.000 0.786 112 V N 0.283 120.273 119.914 0.126 0.000 2.392 112 V HA -0.404 4.170 4.120 0.459 -0.179 0.249 112 V C 2.344 178.493 176.094 0.092 0.000 1.059 112 V CA 4.416 66.849 62.300 0.222 0.000 1.051 112 V CB -0.646 31.249 31.823 0.120 0.000 0.658 112 V HN 0.447 8.843 8.190 0.020 -0.194 0.455 113 L N -1.775 119.397 121.223 -0.085 0.000 2.261 113 L HA -0.348 3.675 4.340 -0.530 0.000 0.216 113 L C 2.226 178.996 176.870 -0.166 0.000 1.114 113 L CA 2.670 57.324 54.840 -0.309 0.000 0.777 113 L CB -0.785 41.078 42.059 -0.327 0.000 0.910 113 L HN -0.571 7.753 8.230 -0.067 -0.135 0.440 114 K N -2.232 118.073 120.400 -0.158 0.000 2.283 114 K HA -0.265 3.943 4.320 -0.186 0.000 0.202 114 K C 0.777 177.036 176.600 -0.568 0.000 1.048 114 K CA 2.453 58.515 56.287 -0.376 0.000 0.948 114 K CB 0.031 32.159 32.500 -0.621 0.000 0.742 114 K HN 0.094 8.107 8.250 -0.094 0.180 0.458 115 F N -5.507 114.441 119.950 -0.004 0.000 2.727 115 F HA 0.020 4.563 4.527 0.026 0.000 0.302 115 F C 0.034 175.830 175.800 -0.007 0.000 1.097 115 F CA 0.285 58.289 58.000 0.007 0.000 1.330 115 F CB 0.603 39.609 39.000 0.009 0.000 1.084 115 F HN -0.210 7.979 8.300 0.089 0.164 0.578 116 V N 1.928 121.870 119.914 0.047 0.000 2.149 116 V HA -0.188 3.953 4.120 0.035 0.000 0.245 116 V C -1.095 175.092 176.094 0.155 0.000 1.349 116 V CA 0.844 63.153 62.300 0.014 0.000 1.289 116 V CB -2.540 29.099 31.823 -0.307 0.000 1.401 116 V HN -0.450 7.522 8.190 -0.030 0.200 0.501 117 R N 4.197 124.772 120.500 0.127 0.000 2.191 117 R HA 0.057 4.479 4.340 0.136 0.000 0.196 117 R C 1.247 177.604 176.300 0.096 0.000 0.991 117 R CA 1.370 57.538 56.100 0.114 0.000 1.075 117 R CB 0.704 31.049 30.300 0.075 0.000 1.040 117 R HN 0.349 8.942 8.270 0.114 -0.255 0.526 118 N N -0.144 118.606 118.700 0.083 0.000 2.494 118 N HA -0.137 4.633 4.740 0.049 0.000 0.182 118 N C -0.720 174.830 175.510 0.066 0.000 1.076 118 N CA 1.852 54.937 53.050 0.060 0.000 0.908 118 N CB 0.533 39.047 38.487 0.044 0.000 0.967 118 N HN -0.026 8.788 8.380 0.085 -0.383 0.449 119 V N -5.632 114.342 119.914 0.100 0.000 2.876 119 V HA 0.514 4.678 4.120 0.073 0.000 0.312 119 V C -2.739 173.455 176.094 0.167 0.000 1.085 119 V CA -3.866 58.498 62.300 0.107 0.000 0.945 119 V CB 2.763 34.644 31.823 0.097 0.000 1.017 119 V HN -0.942 7.283 8.190 0.125 0.041 0.428 120 P HA 0.171 4.573 4.420 -0.029 0.000 0.271 120 P C -1.940 175.447 177.300 0.146 0.000 1.220 120 P CA 0.083 63.211 63.100 0.045 0.000 0.768 120 P CB 0.952 32.650 31.700 -0.003 0.000 0.848 121 W N -3.229 118.049 121.300 -0.037 0.000 3.167 121 W HA 0.370 5.155 4.660 0.001 -0.124 0.324 121 W C -2.666 173.794 176.519 -0.098 0.000 1.230 121 W CA -2.065 55.259 57.345 -0.034 0.000 1.184 121 W CB 2.613 32.062 29.460 -0.017 0.000 1.414 121 W HN -0.383 7.550 8.180 -0.413 0.000 0.551 122 E N -2.629 117.654 120.200 0.139 0.000 2.392 122 E HA 0.256 4.245 4.350 -0.601 0.000 0.279 122 E C -2.350 174.357 176.600 0.177 0.000 0.964 122 E CA -2.040 54.282 56.400 -0.130 0.000 0.777 122 E CB 3.016 32.648 29.700 -0.113 0.000 1.249 122 E HN -0.158 8.401 8.360 0.333 0.000 0.449 123 F N 1.889 121.955 119.950 0.193 0.000 2.495 123 F HA 0.484 5.328 4.527 0.223 -0.184 0.365 123 F C 1.242 177.101 175.800 0.099 0.000 1.090 123 F CA -0.895 57.211 58.000 0.177 0.000 1.235 123 F CB 0.376 39.459 39.000 0.138 0.000 1.119 123 F HN 0.366 8.602 8.300 -0.106 0.000 0.562 124 G N 2.761 111.738 108.800 0.295 0.000 2.642 124 G HA2 0.058 4.109 3.960 0.152 0.000 0.293 124 G HA3 0.058 4.110 3.960 0.153 0.000 0.293 124 G C -2.455 172.511 174.900 0.111 0.000 1.341 124 G CA -0.672 44.529 45.100 0.168 0.000 0.916 124 G HN 0.803 9.179 8.290 0.319 0.105 0.474 125 D N 0.545 120.993 120.400 0.080 0.000 2.517 125 D HA 0.144 4.802 4.640 0.031 0.000 0.220 125 D C -0.530 175.805 176.300 0.057 0.000 1.158 125 D CA -0.232 53.798 54.000 0.050 0.000 0.992 125 D CB -0.365 40.460 40.800 0.041 0.000 1.058 125 D HN 0.036 8.455 8.370 0.082 0.000 0.516 126 V N -1.701 118.242 119.914 0.049 0.000 2.864 126 V HA 0.387 4.562 4.120 0.092 0.000 0.314 126 V C -0.207 175.898 176.094 0.019 0.000 1.073 126 V CA -1.964 60.373 62.300 0.062 0.000 0.956 126 V CB 3.078 34.945 31.823 0.073 0.000 1.023 126 V HN -0.679 7.532 8.190 0.034 0.000 0.435 127 I N -0.123 120.473 120.570 0.044 0.000 2.163 127 I HA -0.128 4.050 4.170 0.013 0.000 0.243 127 I C -0.223 175.859 176.117 -0.058 0.000 1.085 127 I CA 3.139 64.447 61.300 0.012 0.000 1.347 127 I CB -2.023 36.018 38.000 0.068 0.000 1.044 127 I HN 0.389 8.663 8.210 0.107 0.000 0.408 128 P HA -0.011 4.325 4.420 -0.141 0.000 0.297 128 P C -0.809 176.378 177.300 -0.189 0.000 1.303 128 P CA -0.531 62.459 63.100 -0.184 0.000 0.753 128 P CB 0.562 32.062 31.700 -0.333 0.000 1.281 129 D N -1.706 118.563 120.400 -0.219 0.000 2.149 129 D HA -0.015 4.374 4.640 -0.417 0.000 0.206 129 D C -0.833 175.003 176.300 -0.773 0.000 0.967 129 D CA 2.379 56.088 54.000 -0.484 0.000 0.848 129 D CB 1.824 42.380 40.800 -0.405 0.000 0.998 129 D HN -0.111 8.170 8.370 -0.148 0.000 0.474 130 Y N -4.458 115.833 120.300 -0.015 0.000 2.373 130 Y HA 0.525 5.288 4.550 0.040 -0.189 0.336 130 Y C -0.885 174.970 175.900 -0.076 0.000 0.979 130 Y CA -1.524 56.576 58.100 0.000 0.000 1.080 130 Y CB 3.305 41.789 38.460 0.041 0.000 1.190 130 Y HN -0.469 7.797 8.280 -0.023 0.000 0.446 131 V N 3.182 123.150 119.914 0.090 0.000 2.364 131 V HA 0.042 4.070 4.120 -0.154 0.000 0.272 131 V C -1.367 174.796 176.094 0.116 0.000 1.036 131 V CA 0.860 63.173 62.300 0.022 0.000 0.880 131 V CB 0.285 32.167 31.823 0.099 0.000 0.991 131 V HN 0.887 9.166 8.190 0.148 0.000 0.460 132 L N 6.641 127.918 121.223 0.089 0.000 2.609 132 L HA 0.277 4.684 4.340 0.112 0.000 0.230 132 L C -0.744 176.189 176.870 0.105 0.000 1.087 132 L CA -0.669 54.227 54.840 0.094 0.000 0.874 132 L CB 1.219 43.303 42.059 0.041 0.000 1.114 132 L HN 0.053 8.308 8.230 0.042 0.000 0.488 133 G N -4.390 104.496 108.800 0.142 0.000 2.559 133 G HA2 0.057 4.085 3.960 0.114 0.000 0.291 133 G HA3 0.057 4.081 3.960 0.106 0.000 0.291 133 G C -0.954 174.061 174.900 0.191 0.000 1.424 133 G CA 0.535 45.716 45.100 0.136 0.000 0.786 133 G HN -1.005 7.392 8.290 0.179 0.000 0.485 134 Q N -0.514 119.354 119.800 0.113 0.000 2.217 134 Q HA -0.263 4.114 4.340 0.061 0.000 0.209 134 Q C 0.089 176.085 176.000 -0.007 0.000 0.988 134 Q CA 2.713 58.547 55.803 0.053 0.000 0.878 134 Q CB 0.243 28.984 28.738 0.004 0.000 0.909 134 Q HN 0.416 8.736 8.270 0.083 0.000 0.424 135 S N -5.189 110.569 115.700 0.096 0.000 3.031 135 S HA 0.283 4.653 4.470 -0.166 0.000 0.253 135 S C -1.628 173.189 174.600 0.362 0.000 0.996 135 S CA -0.769 57.492 58.200 0.102 0.000 1.098 135 S CB 1.047 64.234 63.200 -0.021 0.000 1.042 135 S HN -0.286 8.070 8.310 0.117 0.024 0.593 136 T N 4.942 119.725 114.554 0.381 0.000 2.794 136 T HA 0.540 5.136 4.350 0.129 -0.169 0.280 136 T C -1.473 173.274 174.700 0.079 0.000 0.987 136 T CA 0.305 62.512 62.100 0.179 0.000 0.993 136 T CB 1.802 70.701 68.868 0.052 0.000 0.939 136 T HN -0.590 7.745 8.240 0.370 0.127 0.449 137 C N 3.660 122.896 119.300 -0.106 0.000 3.170 137 C HA 0.990 5.462 4.460 -0.228 -0.149 0.319 137 C C -2.809 172.100 174.990 -0.135 0.000 1.260 137 C CA -3.178 55.658 59.018 -0.303 0.000 1.374 137 C CB 3.984 31.181 27.740 -0.904 0.000 1.739 137 C HN 1.081 9.179 8.230 -0.053 0.100 0.479 138 A N 0.185 122.993 122.820 -0.021 0.000 2.387 138 A HA 1.118 5.680 4.320 0.037 -0.220 0.303 138 A C -2.288 175.374 177.584 0.130 0.000 1.145 138 A CA -2.437 49.659 52.037 0.098 0.000 0.801 138 A CB 3.695 22.841 19.000 0.243 0.000 1.342 138 A HN 0.903 8.950 8.150 0.008 0.107 0.440 139 L N -2.124 119.181 121.223 0.137 0.000 2.436 139 L HA 0.364 4.897 4.340 0.113 -0.126 0.268 139 L C -2.562 174.438 176.870 0.217 0.000 0.974 139 L CA -0.593 54.323 54.840 0.127 0.000 0.826 139 L CB 4.864 46.931 42.059 0.014 0.000 1.291 139 L HN -0.103 8.192 8.230 0.108 0.000 0.406 140 F N 6.928 126.969 119.950 0.151 0.000 2.421 140 F HA 0.735 5.520 4.527 0.100 -0.198 0.337 140 F C -1.322 174.556 175.800 0.130 0.000 1.105 140 F CA -2.350 55.739 58.000 0.147 0.000 1.049 140 F CB 2.981 42.123 39.000 0.238 0.000 1.139 140 F HN 0.868 9.939 8.300 0.389 -0.538 0.479 141 L N 7.594 128.987 121.223 0.282 0.000 2.471 141 L HA 0.430 5.129 4.340 0.598 0.000 0.263 141 L C -1.320 175.719 176.870 0.282 0.000 0.985 141 L CA -0.676 54.402 54.840 0.396 0.000 0.868 141 L CB 2.321 44.502 42.059 0.202 0.000 1.203 141 L HN 0.017 8.023 8.230 -0.372 0.000 0.429 142 S N 6.649 122.697 115.700 0.580 0.000 2.803 142 S HA -0.112 4.568 4.470 0.350 0.000 0.226 142 S C 0.963 175.688 174.600 0.209 0.000 0.962 142 S CA 0.306 58.767 58.200 0.434 0.000 0.968 142 S CB -0.257 63.207 63.200 0.439 0.000 0.786 142 S HN 0.620 9.320 8.310 0.649 0.000 0.527 143 L N 0.494 121.831 121.223 0.191 0.000 3.416 143 L HA -0.640 3.814 4.340 0.190 0.000 0.064 143 L C 0.697 177.663 176.870 0.160 0.000 4.443 143 L CA 2.849 57.765 54.840 0.128 0.000 0.473 143 L CB -1.431 40.591 42.059 -0.062 0.000 3.550 143 L HN -0.026 8.234 8.230 0.234 0.110 0.667 144 R N -2.526 118.037 120.500 0.105 0.000 2.134 144 R HA -0.451 3.923 4.340 0.057 0.000 0.248 144 R C 1.824 178.194 176.300 0.116 0.000 1.143 144 R CA 3.430 59.585 56.100 0.092 0.000 0.957 144 R CB -0.226 30.126 30.300 0.088 0.000 0.867 144 R HN 0.400 8.899 8.270 0.073 -0.185 0.441 145 Y N -1.708 118.603 120.300 0.019 0.000 2.352 145 Y HA -0.273 4.224 4.550 -0.088 0.000 0.292 145 Y C 1.141 176.970 175.900 -0.119 0.000 1.136 145 Y CA 2.455 60.514 58.100 -0.069 0.000 1.227 145 Y CB -0.486 37.940 38.460 -0.057 0.000 0.991 145 Y HN -0.787 7.678 8.280 0.298 -0.007 0.545 146 H N -1.077 117.945 119.070 -0.081 0.000 2.390 146 H HA -0.359 4.097 4.556 -0.167 0.000 0.298 146 H C 0.853 176.048 175.328 -0.222 0.000 1.106 146 H CA 3.550 59.509 56.048 -0.147 0.000 1.297 146 H CB 0.071 29.818 29.762 -0.026 0.000 1.375 146 H HN 0.057 8.438 8.280 0.264 0.058 0.509 147 N N -2.941 115.694 118.700 -0.107 0.000 2.051 147 N HA -0.210 4.482 4.740 -0.079 0.000 0.192 147 N C 0.204 175.569 175.510 -0.241 0.000 1.049 147 N CA 1.837 54.816 53.050 -0.117 0.000 0.845 147 N CB 0.244 38.717 38.487 -0.023 0.000 1.031 147 N HN -0.465 7.904 8.380 0.003 0.014 0.425 148 L N 1.305 122.376 121.223 -0.253 0.000 2.791 148 L HA -0.244 4.075 4.340 -0.035 0.000 0.276 148 L C -1.043 175.496 176.870 -0.551 0.000 1.136 148 L CA 0.936 55.655 54.840 -0.201 0.000 1.008 148 L CB -1.096 40.898 42.059 -0.107 0.000 1.348 148 L HN -0.760 7.354 8.230 -0.193 0.000 0.476 149 H N -2.197 116.687 119.070 -0.310 0.000 2.748 149 H HA -0.248 4.187 4.556 -0.202 0.000 0.288 149 H C -2.554 172.540 175.328 -0.390 0.000 0.819 149 H CA -0.902 54.971 56.048 -0.292 0.000 0.921 149 H CB -1.619 28.002 29.762 -0.236 0.000 1.550 149 H HN -0.222 8.054 8.280 -0.007 0.000 0.301 150 P HA 0.248 4.334 4.420 -0.584 -0.016 0.346 150 P C 0.159 177.392 177.300 -0.112 0.000 1.303 150 P CA -1.367 61.464 63.100 -0.448 0.000 0.801 150 P CB 1.329 32.640 31.700 -0.649 0.000 1.827 151 D N -2.619 117.751 120.400 -0.050 0.000 2.463 151 D HA -0.462 4.244 4.640 0.109 0.000 0.165 151 D C 0.157 176.549 176.300 0.153 0.000 1.471 151 D CA 2.384 56.432 54.000 0.080 0.000 1.333 151 D CB -1.309 39.520 40.800 0.049 0.000 1.227 151 D HN 0.373 8.681 8.370 -0.104 0.000 0.427 152 Y N 0.072 120.387 120.300 0.025 0.000 2.145 152 Y HA -0.331 4.267 4.550 0.080 0.000 0.286 152 Y C 1.063 177.016 175.900 0.089 0.000 1.145 152 Y CA 3.942 62.085 58.100 0.073 0.000 1.148 152 Y CB -0.270 38.248 38.460 0.097 0.000 0.981 152 Y HN 0.085 8.298 8.280 0.208 0.192 0.507 153 I N -2.260 118.170 120.570 -0.234 0.000 2.286 153 I HA -0.476 3.272 4.170 -0.704 0.000 0.248 153 I C 1.064 177.084 176.117 -0.162 0.000 1.115 153 I CA 2.019 63.126 61.300 -0.322 0.000 1.392 153 I CB -0.157 37.857 38.000 0.023 0.000 1.065 153 I HN -0.143 8.137 8.210 0.116 0.000 0.418 154 H N -0.382 118.635 119.070 -0.089 0.000 2.299 154 H HA -0.238 4.291 4.556 -0.045 0.000 0.302 154 H C 2.161 177.447 175.328 -0.071 0.000 1.078 154 H CA 3.971 59.988 56.048 -0.053 0.000 1.323 154 H CB -0.258 29.497 29.762 -0.012 0.000 1.381 154 H HN -0.069 8.199 8.280 0.134 0.093 0.498 155 G N -3.202 105.547 108.800 -0.085 0.000 2.559 155 G HA2 -0.308 3.564 3.960 -0.146 0.000 0.216 155 G HA3 -0.308 3.657 3.960 0.010 0.000 0.216 155 G C 1.279 176.078 174.900 -0.169 0.000 1.126 155 G CA 1.395 46.432 45.100 -0.104 0.000 0.778 155 G HN 0.772 8.983 8.290 0.083 0.128 0.543 156 R N 1.374 121.713 120.500 -0.269 0.000 2.112 156 R HA -0.061 4.165 4.340 -0.191 0.000 0.216 156 R C 2.087 178.268 176.300 -0.199 0.000 1.080 156 R CA 1.132 57.067 56.100 -0.274 0.000 0.996 156 R CB -0.337 29.647 30.300 -0.527 0.000 0.902 156 R HN -0.140 7.744 8.270 -0.307 0.202 0.449 157 L N 0.735 121.827 121.223 -0.219 0.000 2.109 157 L HA -0.323 3.943 4.340 -0.123 0.000 0.207 157 L C 1.791 178.570 176.870 -0.151 0.000 1.086 157 L CA 3.337 58.079 54.840 -0.164 0.000 0.760 157 L CB -0.306 41.653 42.059 -0.167 0.000 0.910 157 L HN -0.229 7.844 8.230 -0.262 0.000 0.437 158 Q N -2.711 116.960 119.800 -0.214 0.000 2.170 158 Q HA -0.328 3.940 4.340 -0.120 0.000 0.203 158 Q C 2.086 178.038 176.000 -0.080 0.000 0.976 158 Q CA 2.321 58.036 55.803 -0.148 0.000 0.858 158 Q CB -0.608 28.023 28.738 -0.179 0.000 0.907 158 Q HN -0.532 7.552 8.270 -0.310 0.000 0.433 159 S N -0.960 114.694 115.700 -0.078 0.000 2.355 159 S HA -0.236 4.221 4.470 -0.022 0.000 0.222 159 S C 2.175 176.766 174.600 -0.015 0.000 1.031 159 S CA 2.587 60.766 58.200 -0.036 0.000 0.993 159 S CB 0.042 63.220 63.200 -0.036 0.000 0.859 159 S HN -0.626 7.603 8.310 -0.110 0.015 0.453 160 L N 1.054 122.262 121.223 -0.025 0.000 2.079 160 L HA -0.328 4.037 4.340 0.042 0.000 0.210 160 L C 0.726 177.621 176.870 0.041 0.000 1.081 160 L CA 1.694 56.544 54.840 0.016 0.000 0.752 160 L CB -0.114 41.935 42.059 -0.017 0.000 0.896 160 L HN -0.648 7.548 8.230 -0.057 0.000 0.433 161 G N -1.489 107.315 108.800 0.006 0.000 3.729 161 G HA2 -0.590 3.365 3.960 -0.008 0.000 0.327 161 G HA3 -0.590 3.380 3.960 0.016 0.000 0.327 161 G C -0.377 174.539 174.900 0.027 0.000 1.293 161 G CA 1.659 46.765 45.100 0.010 0.000 1.011 161 G HN 0.012 8.178 8.290 -0.023 0.110 0.673 162 K N 2.638 123.067 120.400 0.048 0.000 2.646 162 K HA 0.133 4.488 4.320 0.057 0.000 0.177 162 K C -0.377 176.259 176.600 0.060 0.000 1.222 162 K CA -0.290 56.028 56.287 0.051 0.000 1.138 162 K CB 0.876 33.389 32.500 0.021 0.000 0.955 162 K HN -0.200 8.081 8.250 0.052 0.000 0.524 163 N N -1.120 117.639 118.700 0.099 0.000 2.364 163 N HA -0.220 4.469 4.740 -0.084 0.000 0.183 163 N C -0.764 174.629 175.510 -0.194 0.000 1.022 163 N CA 2.533 55.573 53.050 -0.015 0.000 0.883 163 N CB 0.826 39.355 38.487 0.070 0.000 0.965 163 N HN -0.533 7.927 8.380 0.133 0.000 0.438 164 F N -5.769 114.178 119.950 -0.005 0.000 2.507 164 F HA 0.156 4.682 4.527 -0.001 0.000 0.325 164 F C -0.968 174.826 175.800 -0.010 0.000 1.116 164 F CA -1.667 56.331 58.000 -0.004 0.000 0.930 164 F CB 2.890 41.889 39.000 -0.002 0.000 1.146 164 F HN -0.887 7.612 8.300 0.392 0.036 0.447 165 A N 3.103 125.998 122.820 0.125 0.000 1.828 165 A HA -0.194 4.158 4.320 0.052 0.000 0.215 165 A C -0.033 177.599 177.584 0.080 0.000 1.203 165 A CA 1.901 53.982 52.037 0.074 0.000 0.614 165 A CB 0.302 19.324 19.000 0.037 0.000 0.844 165 A HN 0.814 8.956 8.150 0.070 0.050 0.445 166 L N 0.347 121.616 121.223 0.077 0.000 2.433 166 L HA 0.020 4.366 4.340 0.011 0.000 0.284 166 L C -1.531 175.347 176.870 0.013 0.000 1.120 166 L CA -0.684 54.169 54.840 0.022 0.000 0.879 166 L CB -0.158 41.889 42.059 -0.020 0.000 1.232 166 L HN -0.366 7.834 8.230 0.095 0.087 0.454 167 R N 4.764 125.269 120.500 0.008 0.000 2.346 167 R HA 0.618 5.102 4.340 -0.024 -0.159 0.311 167 R C -1.174 175.107 176.300 -0.032 0.000 0.983 167 R CA -0.741 55.353 56.100 -0.010 0.000 0.880 167 R CB 2.136 32.443 30.300 0.011 0.000 1.100 167 R HN -0.098 8.180 8.270 0.013 0.000 0.453 168 V N 2.337 122.227 119.914 -0.039 0.000 2.841 168 V HA 0.260 4.563 4.120 -0.010 -0.189 0.310 168 V C -1.995 174.097 176.094 -0.003 0.000 1.090 168 V CA -1.254 61.037 62.300 -0.016 0.000 0.930 168 V CB 3.903 35.707 31.823 -0.033 0.000 1.014 168 V HN 0.620 8.783 8.190 -0.045 0.000 0.425 169 L N 6.173 127.378 121.223 -0.030 0.000 2.313 169 L HA 0.503 4.940 4.340 -0.039 -0.120 0.273 169 L C -2.201 174.566 176.870 -0.172 0.000 1.028 169 L CA -1.704 53.094 54.840 -0.070 0.000 0.871 169 L CB 1.855 43.870 42.059 -0.073 0.000 1.242 169 L HN 1.042 9.134 8.230 -0.029 0.121 0.434 170 L N 8.242 129.341 121.223 -0.207 0.000 2.418 170 L HA 0.297 4.285 4.340 -0.585 0.000 0.274 170 L C -2.278 174.246 176.870 -0.577 0.000 1.135 170 L CA -0.281 54.288 54.840 -0.451 0.000 0.870 170 L CB 0.533 42.392 42.059 -0.333 0.000 1.154 170 L HN 0.221 8.403 8.230 -0.080 0.000 0.462 171 V N 7.223 126.816 119.914 -0.536 0.000 2.417 171 V HA 0.210 3.987 4.120 -0.571 0.000 0.291 171 V C -1.982 173.781 176.094 -0.552 0.000 1.024 171 V CA -1.113 60.871 62.300 -0.525 0.000 0.861 171 V CB 2.571 34.181 31.823 -0.354 0.000 0.985 171 V HN 0.591 8.491 8.190 -0.483 0.000 0.436 172 Q N 7.790 127.249 119.800 -0.567 0.000 2.390 172 Q HA 0.106 4.349 4.340 -0.345 -0.110 0.249 172 Q C -0.815 174.965 176.000 -0.365 0.000 0.996 172 Q CA -0.883 54.706 55.803 -0.357 0.000 0.899 172 Q CB 0.786 29.472 28.738 -0.086 0.000 1.216 172 Q HN 0.246 8.142 8.270 -0.623 0.000 0.465 173 V N 10.150 129.689 119.914 -0.625 0.000 2.266 173 V HA -0.247 3.504 4.120 -0.615 0.000 0.240 173 V C -0.849 174.960 176.094 -0.474 0.000 1.225 173 V CA 1.038 62.840 62.300 -0.829 0.000 1.237 173 V CB -1.391 29.230 31.823 -2.003 0.000 1.343 173 V HN 1.288 8.907 8.190 -0.731 0.132 0.496 174 D N 3.250 123.514 120.400 -0.227 0.000 2.615 174 D HA 0.079 4.701 4.640 -0.029 0.000 0.236 174 D C -1.609 174.662 176.300 -0.049 0.000 1.233 174 D CA -1.325 52.634 54.000 -0.070 0.000 0.829 174 D CB -0.013 40.787 40.800 0.001 0.000 1.024 174 D HN -0.069 8.151 8.370 -0.209 0.025 0.490 175 V N -2.433 117.422 119.914 -0.098 0.000 2.932 175 V HA 0.130 4.243 4.120 -0.012 0.000 0.307 175 V C -1.227 174.842 176.094 -0.042 0.000 1.147 175 V CA -1.631 60.639 62.300 -0.050 0.000 0.951 175 V CB 3.139 34.929 31.823 -0.055 0.000 1.031 175 V HN -0.714 7.278 8.190 -0.194 0.081 0.426 176 K N 4.985 125.387 120.400 0.004 0.000 2.270 176 K HA -0.008 4.348 4.320 0.060 0.000 0.276 176 K C -0.478 176.128 176.600 0.010 0.000 1.023 176 K CA 0.618 56.922 56.287 0.030 0.000 0.955 176 K CB 0.556 33.080 32.500 0.039 0.000 0.975 176 K HN 0.260 8.517 8.250 0.010 0.000 0.471 177 D N -2.491 117.922 120.400 0.021 0.000 2.775 177 D HA -0.156 4.661 4.640 0.018 -0.166 0.235 177 D C -1.329 174.958 176.300 -0.022 0.000 1.120 177 D CA 0.760 54.764 54.000 0.007 0.000 0.708 177 D CB -1.556 39.248 40.800 0.006 0.000 1.084 177 D HN 0.306 8.705 8.370 0.049 0.000 0.434 178 P HA -0.199 4.161 4.420 -0.100 0.000 0.221 178 P C 1.014 178.265 177.300 -0.082 0.000 1.150 178 P CA 1.701 64.742 63.100 -0.098 0.000 0.800 178 P CB 0.275 31.867 31.700 -0.179 0.000 0.787 179 Q N -1.499 118.273 119.800 -0.047 0.000 2.066 179 Q HA -0.502 3.817 4.340 -0.036 0.000 0.216 179 Q C 1.971 177.941 176.000 -0.050 0.000 1.035 179 Q CA 3.359 59.140 55.803 -0.036 0.000 0.897 179 Q CB -2.127 26.605 28.738 -0.010 0.000 1.010 179 Q HN 0.463 8.693 8.270 -0.025 0.025 0.416 180 Q N 0.060 119.835 119.800 -0.042 0.000 2.047 180 Q HA -0.404 3.916 4.340 -0.033 0.000 0.211 180 Q C 2.207 178.167 176.000 -0.067 0.000 1.005 180 Q CA 2.834 58.611 55.803 -0.042 0.000 0.866 180 Q CB -0.820 27.900 28.738 -0.030 0.000 0.938 180 Q HN 0.269 8.520 8.270 -0.032 0.000 0.414 181 A N -1.517 121.244 122.820 -0.098 0.000 1.865 181 A HA -0.292 3.942 4.320 -0.143 0.000 0.217 181 A C 2.219 179.702 177.584 -0.168 0.000 1.191 181 A CA 2.918 54.855 52.037 -0.165 0.000 0.623 181 A CB -0.837 18.015 19.000 -0.248 0.000 0.826 181 A HN -0.502 7.594 8.150 -0.090 0.000 0.444 182 L N -2.235 118.896 121.223 -0.154 0.000 2.034 182 L HA -0.632 3.613 4.340 -0.157 0.000 0.217 182 L C 2.075 178.891 176.870 -0.091 0.000 1.077 182 L CA 3.049 57.811 54.840 -0.131 0.000 0.769 182 L CB -1.228 40.767 42.059 -0.107 0.000 0.890 182 L HN -0.644 7.496 8.230 -0.151 0.000 0.435 183 K N -0.505 119.854 120.400 -0.069 0.000 2.000 183 K HA -0.506 3.792 4.320 -0.037 0.000 0.218 183 K C 1.887 178.460 176.600 -0.045 0.000 1.053 183 K CA 3.669 59.929 56.287 -0.046 0.000 0.946 183 K CB -0.221 32.257 32.500 -0.036 0.000 0.723 183 K HN -0.089 8.121 8.250 -0.069 -0.002 0.446 184 E N -1.751 118.419 120.200 -0.051 0.000 2.338 184 E HA -0.219 4.117 4.350 -0.025 0.000 0.197 184 E C 2.669 179.246 176.600 -0.039 0.000 1.007 184 E CA 2.502 58.880 56.400 -0.036 0.000 0.849 184 E CB -0.512 29.170 29.700 -0.029 0.000 0.774 184 E HN -0.645 7.680 8.360 -0.058 0.000 0.506 185 L N 0.449 121.628 121.223 -0.073 0.000 2.068 185 L HA -0.211 4.109 4.340 -0.033 0.000 0.204 185 L C 2.058 178.903 176.870 -0.042 0.000 1.076 185 L CA 2.512 57.312 54.840 -0.066 0.000 0.753 185 L CB -0.108 41.874 42.059 -0.129 0.000 0.910 185 L HN 0.205 8.231 8.230 -0.097 0.145 0.439 186 A N -0.173 122.618 122.820 -0.048 0.000 1.883 186 A HA -0.470 3.830 4.320 -0.033 0.000 0.217 186 A C 1.638 179.213 177.584 -0.015 0.000 1.186 186 A CA 3.404 55.422 52.037 -0.032 0.000 0.624 186 A CB -0.854 18.127 19.000 -0.032 0.000 0.822 186 A HN 0.750 8.750 8.150 -0.062 0.113 0.444 187 K N -2.398 117.994 120.400 -0.012 0.000 2.074 187 K HA -0.434 3.885 4.320 -0.001 0.000 0.209 187 K C 2.157 178.763 176.600 0.010 0.000 1.048 187 K CA 3.363 59.649 56.287 -0.002 0.000 0.926 187 K CB -0.277 32.221 32.500 -0.004 0.000 0.713 187 K HN -0.510 7.728 8.250 -0.019 0.000 0.444 188 M N -0.241 119.369 119.600 0.017 0.000 2.108 188 M HA -0.362 4.155 4.480 0.061 0.000 0.261 188 M C 1.897 178.211 176.300 0.023 0.000 1.066 188 M CA 3.612 58.938 55.300 0.042 0.000 1.107 188 M CB 0.144 32.782 32.600 0.063 0.000 1.356 188 M HN -0.748 7.465 8.290 0.008 0.082 0.406 189 C N -1.359 117.944 119.300 0.005 0.000 2.435 189 C HA -0.323 4.134 4.460 -0.006 0.000 0.279 189 C C 2.326 177.317 174.990 0.001 0.000 1.321 189 C CA 4.822 63.838 59.018 -0.003 0.000 1.752 189 C CB -0.156 27.576 27.740 -0.014 0.000 1.959 189 C HN -0.198 7.942 8.230 -0.002 0.089 0.500 190 I N 0.551 121.124 120.570 0.004 0.000 2.202 190 I HA -0.461 3.712 4.170 0.005 0.000 0.242 190 I C 2.389 178.511 176.117 0.009 0.000 1.091 190 I CA 4.130 65.433 61.300 0.006 0.000 1.368 190 I CB -0.434 37.569 38.000 0.005 0.000 1.058 190 I HN -0.224 7.988 8.210 0.003 0.000 0.410 191 L N -0.660 120.571 121.223 0.013 0.000 2.012 191 L HA -0.364 3.985 4.340 0.015 0.000 0.210 191 L C 1.149 178.027 176.870 0.013 0.000 1.073 191 L CA 2.914 57.764 54.840 0.017 0.000 0.748 191 L CB -0.728 41.347 42.059 0.028 0.000 0.891 191 L HN -0.639 7.599 8.230 0.015 0.000 0.431 192 A N -4.857 117.968 122.820 0.010 0.000 2.209 192 A HA -0.136 4.182 4.320 -0.004 0.000 0.212 192 A C -0.756 176.829 177.584 0.001 0.000 1.158 192 A CA 0.124 52.161 52.037 -0.001 0.000 0.742 192 A CB 0.613 19.607 19.000 -0.011 0.000 0.790 192 A HN 0.001 8.159 8.150 0.013 0.000 0.472 193 D N -3.139 117.263 120.400 0.005 0.000 2.686 193 D HA -0.337 4.351 4.640 0.007 -0.044 0.235 193 D C -1.669 174.635 176.300 0.005 0.000 1.160 193 D CA 1.151 55.155 54.000 0.007 0.000 0.645 193 D CB -1.863 38.943 40.800 0.009 0.000 1.039 193 D HN -0.222 7.867 8.370 0.006 0.284 0.423 194 C N -4.920 114.380 119.300 -0.000 0.000 2.614 194 C HA 0.413 4.978 4.460 -0.001 -0.105 0.320 194 C C -0.297 174.691 174.990 -0.003 0.000 1.200 194 C CA -2.956 56.060 59.018 -0.004 0.000 1.700 194 C CB 3.358 31.089 27.740 -0.014 0.000 2.275 194 C HN -0.189 8.040 8.230 -0.002 0.000 0.492 195 T N 1.937 116.492 114.554 0.000 0.000 2.918 195 T HA -0.024 4.337 4.350 0.019 0.000 0.302 195 T C -0.973 173.725 174.700 -0.003 0.000 1.045 195 T CA 1.373 63.483 62.100 0.016 0.000 1.114 195 T CB 0.940 69.834 68.868 0.043 0.000 0.965 195 T HN 0.615 8.752 8.240 -0.005 0.101 0.540 196 L N 5.624 126.842 121.223 -0.008 0.000 2.280 196 L HA 0.054 4.349 4.340 -0.074 0.000 0.287 196 L C -1.813 175.021 176.870 -0.061 0.000 1.023 196 L CA -0.368 54.442 54.840 -0.050 0.000 0.819 196 L CB 1.062 43.094 42.059 -0.045 0.000 1.212 196 L HN 0.233 8.467 8.230 0.008 0.000 0.420 197 I N 6.117 126.601 120.570 -0.144 0.000 2.530 197 I HA 0.210 4.327 4.170 -0.089 0.000 0.297 197 I C -1.882 174.083 176.117 -0.253 0.000 1.011 197 I CA -2.672 58.503 61.300 -0.209 0.000 1.107 197 I CB 3.153 40.870 38.000 -0.473 0.000 1.285 197 I HN 0.711 8.812 8.210 -0.182 0.000 0.436 198 L N 5.738 126.868 121.223 -0.155 0.000 2.325 198 L HA 0.320 4.626 4.340 -0.249 -0.115 0.281 198 L C -0.888 175.962 176.870 -0.033 0.000 1.004 198 L CA -0.716 54.046 54.840 -0.130 0.000 0.823 198 L CB 2.117 44.191 42.059 0.025 0.000 1.236 198 L HN 0.322 8.503 8.230 -0.082 0.000 0.415 199 A N 4.293 127.022 122.820 -0.152 0.000 2.346 199 A HA 0.345 4.797 4.320 0.221 0.000 0.313 199 A C -2.352 175.235 177.584 0.005 0.000 1.140 199 A CA -0.751 51.309 52.037 0.039 0.000 0.826 199 A CB 3.017 21.957 19.000 -0.100 0.000 1.332 199 A HN 1.060 8.912 8.150 -0.316 0.109 0.457 200 W N -3.860 117.383 121.300 -0.094 0.000 2.355 200 W HA 0.304 5.127 4.660 -0.063 -0.201 0.303 200 W C -1.051 175.432 176.519 -0.059 0.000 0.939 200 W CA -0.110 57.194 57.345 -0.069 0.000 1.377 200 W CB 3.056 32.479 29.460 -0.062 0.000 1.048 200 W HN 1.054 9.799 8.180 0.320 -0.373 0.542 201 S N -2.100 113.670 115.700 0.117 0.000 2.627 201 S HA 0.561 5.054 4.470 0.037 0.000 0.283 201 S C -1.711 172.859 174.600 -0.050 0.000 1.127 201 S CA -2.999 55.207 58.200 0.010 0.000 0.863 201 S CB 1.394 64.561 63.200 -0.056 0.000 1.121 201 S HN -0.841 7.648 8.310 0.111 -0.113 0.479 202 P HA 0.103 4.692 4.420 0.095 -0.111 0.223 202 P C 1.029 178.081 177.300 -0.413 0.000 1.151 202 P CA 1.689 64.763 63.100 -0.044 0.000 0.787 202 P CB 0.465 32.243 31.700 0.130 0.000 0.788 203 E N -0.227 119.396 120.200 -0.962 0.000 2.051 203 E HA -0.291 2.680 4.350 -2.298 0.000 0.189 203 E C 1.817 178.175 176.600 -0.404 0.000 0.979 203 E CA 3.250 58.827 56.400 -1.373 0.000 0.803 203 E CB -0.319 28.643 29.700 -1.230 0.000 0.761 203 E HN 0.221 8.139 8.360 -0.688 0.030 0.451 204 E N 0.146 120.204 120.200 -0.235 0.000 2.049 204 E HA -0.408 3.908 4.350 -0.057 0.000 0.198 204 E C 2.236 178.835 176.600 -0.001 0.000 1.007 204 E CA 3.109 59.468 56.400 -0.068 0.000 0.809 204 E CB -0.065 29.631 29.700 -0.007 0.000 0.749 204 E HN 0.384 8.589 8.360 -0.257 0.000 0.450 205 A N -2.098 120.725 122.820 0.004 0.000 1.883 205 A HA -0.256 4.085 4.320 0.035 0.000 0.217 205 A C 2.163 179.815 177.584 0.113 0.000 1.186 205 A CA 3.074 55.145 52.037 0.057 0.000 0.624 205 A CB -0.818 18.234 19.000 0.087 0.000 0.822 205 A HN -0.414 7.725 8.150 -0.019 0.000 0.444 206 G N -2.065 106.791 108.800 0.093 0.000 2.505 206 G HA2 -0.421 3.585 3.960 0.075 0.000 0.220 206 G HA3 -0.421 3.690 3.960 0.252 0.000 0.220 206 G C 1.492 176.448 174.900 0.093 0.000 1.145 206 G CA 2.025 47.202 45.100 0.129 0.000 0.761 206 G HN -0.503 7.765 8.290 0.055 0.056 0.571 207 R N 2.347 122.891 120.500 0.072 0.000 2.073 207 R HA -0.049 4.592 4.340 0.042 -0.276 0.234 207 R C 2.380 178.701 176.300 0.034 0.000 1.134 207 R CA 1.832 57.959 56.100 0.045 0.000 0.952 207 R CB -0.798 29.516 30.300 0.023 0.000 0.850 207 R HN 0.174 8.258 8.270 0.040 0.210 0.433 208 Y N 1.141 121.401 120.300 -0.067 0.000 2.298 208 Y HA -0.344 4.104 4.550 -0.171 0.000 0.287 208 Y C 2.011 177.877 175.900 -0.056 0.000 1.164 208 Y CA 3.308 61.351 58.100 -0.095 0.000 1.229 208 Y CB -0.234 38.199 38.460 -0.046 0.000 0.977 208 Y HN -0.070 8.259 8.280 0.198 0.070 0.538 209 L N -2.118 119.102 121.223 -0.004 0.000 2.068 209 L HA -0.306 3.990 4.340 -0.073 0.000 0.204 209 L C 2.085 178.905 176.870 -0.084 0.000 1.076 209 L CA 2.049 56.844 54.840 -0.075 0.000 0.753 209 L CB -0.864 41.127 42.059 -0.113 0.000 0.910 209 L HN -0.439 7.684 8.230 0.077 0.153 0.439 210 E N -1.078 119.090 120.200 -0.053 0.000 2.118 210 E HA -0.404 3.947 4.350 0.002 0.000 0.195 210 E C 2.743 179.296 176.600 -0.078 0.000 0.992 210 E CA 3.385 59.767 56.400 -0.030 0.000 0.804 210 E CB -0.201 29.498 29.700 -0.002 0.000 0.741 210 E HN -0.643 7.699 8.360 -0.031 0.000 0.458 211 T N 0.503 114.952 114.554 -0.174 0.000 2.857 211 T HA -0.244 3.999 4.350 -0.178 0.000 0.266 211 T C 1.220 175.731 174.700 -0.315 0.000 1.048 211 T CA 3.425 65.361 62.100 -0.273 0.000 1.139 211 T CB -0.275 68.347 68.868 -0.409 0.000 0.874 211 T HN -0.263 7.851 8.240 -0.184 0.016 0.455 212 Y N -0.580 119.544 120.300 -0.293 0.000 2.395 212 Y HA -0.129 4.291 4.550 -0.216 0.000 0.293 212 Y C 0.615 176.445 175.900 -0.116 0.000 1.123 212 Y CA 1.681 59.633 58.100 -0.246 0.000 1.227 212 Y CB 0.265 38.503 38.460 -0.371 0.000 1.012 212 Y HN -0.714 7.367 8.280 -0.332 0.000 0.552 213 K N -2.597 117.844 120.400 0.069 0.000 2.305 213 K HA -0.041 4.325 4.320 0.076 0.000 0.199 213 K C 0.354 176.978 176.600 0.039 0.000 1.047 213 K CA -0.247 56.077 56.287 0.062 0.000 0.976 213 K CB 0.962 33.498 32.500 0.061 0.000 0.765 213 K HN -0.730 7.534 8.250 0.023 0.000 0.474 214 A N 0.000 122.825 122.820 0.008 0.000 2.254 214 A HA 0.000 4.324 4.320 0.007 0.000 0.244 214 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 214 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 214 A HN 0.000 7.999 8.150 -0.016 0.142 0.486