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 1u3m_1_A DATA FIRST_RESID 126 DATA SEQUENCE GSVVGGLGGY AMGRVMSGMN YHFDRPDEYR WWSENSARYP NRVYYRDYSS DATA SEQUENCE PVPQDVFVAD cFNITVTEYS IGPAAKKNTS EAVAAANQTE VEMENKVVTK DATA SEQUENCE VIREMcVQQY REYRLAS 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 126 G C 0.000 174.893 174.900 -0.012 0.000 0.946 126 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 127 S N 1.664 117.355 115.700 -0.015 0.000 2.607 127 S HA 0.504 4.963 4.470 -0.019 0.000 0.273 127 S C -1.352 173.235 174.600 -0.022 0.000 1.148 127 S CA 0.348 58.537 58.200 -0.019 0.000 0.833 127 S CB 1.899 65.088 63.200 -0.019 0.000 1.130 127 S HN 0.075 8.377 8.310 -0.014 0.000 0.470 128 V N -1.094 118.804 119.914 -0.028 0.000 3.686 128 V HA -0.312 3.785 4.120 -0.039 0.000 0.526 128 V C 1.437 177.513 176.094 -0.031 0.000 0.682 128 V CA 0.759 63.040 62.300 -0.032 0.000 2.084 128 V CB -0.780 31.026 31.823 -0.030 0.000 2.493 128 V HN 0.255 8.427 8.190 -0.030 0.000 0.515 129 V N -0.522 119.372 119.914 -0.034 0.000 0.449 129 V HA -0.391 3.708 4.120 -0.034 0.000 0.092 129 V C 0.047 176.121 176.094 -0.034 0.000 2.531 129 V CA 2.126 64.407 62.300 -0.032 0.000 3.708 129 V CB -0.261 31.547 31.823 -0.025 0.000 0.981 129 V HN 0.573 8.740 8.190 -0.038 0.000 1.031 130 G N 0.333 109.115 108.800 -0.031 0.000 3.332 130 G HA2 0.011 3.953 3.960 -0.030 0.000 0.242 130 G HA3 0.011 3.957 3.960 -0.023 0.000 0.242 130 G C -0.496 174.380 174.900 -0.040 0.000 1.276 130 G CA 0.125 45.207 45.100 -0.030 0.000 0.988 130 G HN -0.434 7.752 8.290 -0.028 0.088 0.517 131 G N -0.699 108.070 108.800 -0.052 0.000 2.667 131 G HA2 -0.076 3.838 3.960 -0.077 0.000 0.244 131 G HA3 -0.076 3.845 3.960 -0.064 0.000 0.244 131 G C -1.082 173.768 174.900 -0.083 0.000 3.242 131 G CA 0.223 45.281 45.100 -0.069 0.000 0.634 131 G HN -0.473 7.677 8.290 -0.050 0.110 0.410 132 L N 1.618 122.787 121.223 -0.089 0.000 2.575 132 L HA 0.261 4.545 4.340 -0.092 0.000 0.228 132 L C 1.501 178.283 176.870 -0.147 0.000 1.075 132 L CA 0.447 55.230 54.840 -0.096 0.000 0.867 132 L CB 0.310 42.328 42.059 -0.067 0.000 1.097 132 L HN 0.139 8.320 8.230 -0.083 0.000 0.485 133 G N -1.024 107.667 108.800 -0.182 0.000 2.408 133 G HA2 -0.088 3.677 3.960 -0.326 0.000 0.213 133 G HA3 -0.088 3.730 3.960 -0.237 0.000 0.213 133 G C 0.537 174.979 174.900 -0.765 0.000 1.177 133 G CA -0.114 44.739 45.100 -0.410 0.000 0.802 133 G HN -0.233 7.983 8.290 -0.123 0.000 0.533 134 G N 0.119 108.619 108.800 -0.500 0.000 2.176 134 G HA2 -0.171 3.639 3.960 -0.250 0.000 0.252 134 G HA3 -0.171 3.567 3.960 -0.370 0.000 0.252 134 G C -0.699 173.901 174.900 -0.500 0.000 1.024 134 G CA -0.236 44.619 45.100 -0.409 0.000 0.755 134 G HN -0.231 7.867 8.290 -0.320 0.000 0.507 135 Y N -1.110 119.083 120.300 -0.180 0.000 2.330 135 Y HA -0.216 4.215 4.550 -0.198 0.000 0.341 135 Y C -0.190 175.641 175.900 -0.115 0.000 1.278 135 Y CA -0.540 57.454 58.100 -0.178 0.000 1.453 135 Y CB 0.484 38.800 38.460 -0.241 0.000 1.342 135 Y HN -0.636 7.328 8.280 -0.490 0.022 0.590 136 A N 0.545 123.297 122.820 -0.113 0.000 2.288 136 A HA 0.411 4.642 4.320 -0.148 0.000 0.320 136 A C -1.917 175.333 177.584 -0.557 0.000 1.217 136 A CA -1.504 50.300 52.037 -0.387 0.000 0.840 136 A CB 1.638 20.240 19.000 -0.663 0.000 1.179 136 A HN 0.823 8.868 8.150 -0.174 0.000 0.504 137 M N 4.776 124.225 119.600 -0.252 0.000 2.217 137 M HA 0.119 3.942 4.480 -1.094 0.000 0.354 137 M C 0.229 176.462 176.300 -0.111 0.000 1.225 137 M CA 0.464 55.522 55.300 -0.402 0.000 1.137 137 M CB 1.990 34.502 32.600 -0.146 0.000 1.576 137 M HN 0.572 8.809 8.290 -0.089 0.000 0.461 138 G N 3.670 112.403 108.800 -0.112 0.000 2.580 138 G HA2 0.273 4.461 3.960 0.344 0.000 0.278 138 G HA3 0.273 4.419 3.960 0.119 -0.115 0.278 138 G C -1.674 173.256 174.900 0.050 0.000 1.212 138 G CA -1.058 44.124 45.100 0.136 0.000 0.939 138 G HN -0.015 7.991 8.290 -0.474 0.000 0.513 139 R N 0.098 120.648 120.500 0.082 0.000 2.583 139 R HA 0.138 4.513 4.340 0.059 0.000 0.268 139 R C -0.456 175.887 176.300 0.070 0.000 1.101 139 R CA -0.589 55.552 56.100 0.069 0.000 1.180 139 R CB 1.499 31.843 30.300 0.073 0.000 1.128 139 R HN -0.273 8.308 8.270 0.101 -0.250 0.568 140 V N 0.597 120.555 119.914 0.073 0.000 2.485 140 V HA -0.231 3.948 4.120 0.098 0.000 0.287 140 V C 0.157 176.313 176.094 0.104 0.000 1.022 140 V CA 0.967 63.322 62.300 0.091 0.000 1.067 140 V CB 0.309 32.185 31.823 0.087 0.000 0.967 140 V HN 0.156 8.386 8.190 0.067 0.000 0.479 141 M N 6.928 126.605 119.600 0.128 0.000 2.134 141 M HA 0.369 4.928 4.480 0.132 0.000 0.249 141 M C -2.068 174.344 176.300 0.188 0.000 0.955 141 M CA -0.555 54.831 55.300 0.143 0.000 1.037 141 M CB 1.732 34.410 32.600 0.130 0.000 2.110 141 M HN 0.717 8.981 8.290 0.134 0.106 0.449 142 S N 1.677 117.502 115.700 0.208 0.000 2.652 142 S HA 0.340 4.983 4.470 0.288 0.000 0.252 142 S C 0.079 174.858 174.600 0.298 0.000 1.219 142 S CA -0.466 57.898 58.200 0.274 0.000 1.151 142 S CB 0.345 63.723 63.200 0.296 0.000 1.080 142 S HN 0.158 8.576 8.310 0.180 0.000 0.481 143 G N 4.228 113.241 108.800 0.355 0.000 2.244 143 G HA2 -0.222 4.039 3.960 0.502 0.000 0.163 143 G HA3 -0.222 3.890 3.960 0.254 0.000 0.163 143 G C -0.459 174.604 174.900 0.272 0.000 1.064 143 G CA -0.261 45.049 45.100 0.351 0.000 0.757 143 G HN 0.332 8.844 8.290 0.369 0.000 0.484 144 M N -0.516 119.257 119.600 0.289 0.000 2.036 144 M HA -0.062 4.469 4.480 0.085 0.000 0.276 144 M C -0.287 176.069 176.300 0.094 0.000 1.262 144 M CA -0.977 54.401 55.300 0.130 0.000 1.097 144 M CB 0.479 33.098 32.600 0.032 0.000 1.386 144 M HN -0.569 7.961 8.290 0.400 0.000 0.482 145 N N 1.805 120.454 118.700 -0.085 0.000 2.423 145 N HA -0.173 4.532 4.740 -0.057 0.000 0.275 145 N C -1.270 174.030 175.510 -0.349 0.000 1.283 145 N CA 0.968 53.928 53.050 -0.150 0.000 0.932 145 N CB -0.402 37.981 38.487 -0.173 0.000 1.185 145 N HN 0.127 8.440 8.380 -0.111 0.000 0.483 146 Y N 3.004 123.179 120.300 -0.208 0.000 2.570 146 Y HA 0.153 4.364 4.550 -0.565 0.000 0.345 146 Y C -0.306 175.338 175.900 -0.427 0.000 1.014 146 Y CA -1.138 56.686 58.100 -0.459 0.000 1.063 146 Y CB 2.557 40.703 38.460 -0.522 0.000 1.272 146 Y HN -0.103 8.209 8.280 0.053 0.000 0.477 147 H N 3.336 122.069 119.070 -0.561 0.000 2.273 147 H HA -0.059 4.386 4.556 -0.184 0.000 0.317 147 H C 0.177 175.418 175.328 -0.145 0.000 1.062 147 H CA 0.562 56.413 56.048 -0.328 0.000 1.419 147 H CB 0.675 30.247 29.762 -0.316 0.000 1.442 147 H HN 0.221 8.009 8.280 -0.819 0.000 0.542 148 F N -1.196 118.873 119.950 0.198 0.000 2.216 148 F HA -0.245 4.325 4.527 0.072 0.000 0.154 148 F C 0.231 176.096 175.800 0.108 0.000 1.017 148 F CA 0.046 58.112 58.000 0.110 0.000 0.773 148 F CB -1.540 37.508 39.000 0.079 0.000 0.745 148 F HN 0.270 8.436 8.300 -0.224 0.000 0.795 149 D N 0.556 121.128 120.400 0.287 0.000 2.716 149 D HA -0.088 4.641 4.640 0.148 0.000 0.273 149 D C 0.147 176.563 176.300 0.194 0.000 1.024 149 D CA 0.501 54.617 54.000 0.194 0.000 0.944 149 D CB 1.474 42.387 40.800 0.189 0.000 1.186 149 D HN 0.047 8.597 8.370 0.301 0.000 0.485 150 R N 0.470 121.086 120.500 0.194 0.000 2.827 150 R HA 0.094 4.532 4.340 0.164 0.000 0.269 150 R C -0.531 175.916 176.300 0.245 0.000 1.048 150 R CA -0.593 55.616 56.100 0.182 0.000 1.173 150 R CB 0.204 30.587 30.300 0.139 0.000 1.070 150 R HN -0.194 8.192 8.270 0.193 0.000 0.498 151 P HA -0.175 4.431 4.420 0.310 0.000 0.217 151 P C 0.950 178.373 177.300 0.205 0.000 1.151 151 P CA 2.727 65.957 63.100 0.218 0.000 0.828 151 P CB 0.291 32.056 31.700 0.109 0.000 0.788 152 D N -2.851 117.637 120.400 0.148 0.000 2.137 152 D HA -0.163 4.542 4.640 0.108 0.000 0.202 152 D C 2.398 178.779 176.300 0.135 0.000 0.970 152 D CA 3.082 57.154 54.000 0.120 0.000 0.837 152 D CB -0.324 40.528 40.800 0.086 0.000 0.981 152 D HN 0.091 8.541 8.370 0.132 0.000 0.475 153 E N -0.612 119.679 120.200 0.152 0.000 2.209 153 E HA -0.302 4.110 4.350 0.102 0.000 0.196 153 E C 2.263 178.911 176.600 0.081 0.000 0.993 153 E CA 2.510 58.991 56.400 0.135 0.000 0.819 153 E CB -0.950 28.895 29.700 0.241 0.000 0.745 153 E HN 0.481 8.935 8.360 0.157 0.000 0.477 154 Y N 1.177 121.545 120.300 0.114 0.000 2.193 154 Y HA -0.371 4.299 4.550 0.200 0.000 0.285 154 Y C 1.414 177.365 175.900 0.085 0.000 1.166 154 Y CA 3.626 61.802 58.100 0.126 0.000 1.181 154 Y CB -0.347 38.168 38.460 0.092 0.000 0.976 154 Y HN 0.161 8.490 8.280 0.292 0.126 0.520 155 R N -1.097 119.531 120.500 0.212 0.000 2.105 155 R HA -0.427 3.992 4.340 0.131 0.000 0.239 155 R C 1.777 178.072 176.300 -0.008 0.000 1.135 155 R CA 3.687 59.845 56.100 0.097 0.000 0.967 155 R CB -0.866 29.457 30.300 0.038 0.000 0.861 155 R HN -0.045 8.191 8.270 0.190 0.148 0.442 156 W N 0.606 121.721 121.300 -0.308 0.000 2.335 156 W HA -0.363 4.049 4.660 -0.413 0.000 0.311 156 W C 1.811 177.998 176.519 -0.553 0.000 1.213 156 W CA 3.808 60.801 57.345 -0.588 0.000 1.274 156 W CB -0.135 28.626 29.460 -1.164 0.000 1.148 156 W HN -0.109 7.940 8.180 0.004 0.133 0.498 157 W N -3.774 117.440 121.300 -0.143 0.000 2.381 157 W HA -0.478 4.189 4.660 0.012 0.000 0.301 157 W C 2.058 178.551 176.519 -0.044 0.000 1.205 157 W CA 2.782 60.074 57.345 -0.089 0.000 1.285 157 W CB 0.192 29.518 29.460 -0.223 0.000 1.133 157 W HN -0.874 7.214 8.180 -0.031 0.073 0.521 158 S N -1.320 114.545 115.700 0.276 0.000 2.345 158 S HA -0.364 4.250 4.470 0.240 0.000 0.220 158 S C 2.245 176.892 174.600 0.079 0.000 1.031 158 S CA 3.941 62.267 58.200 0.210 0.000 0.996 158 S CB -0.145 63.187 63.200 0.221 0.000 0.882 158 S HN 0.363 8.663 8.310 0.276 0.175 0.445 159 E N -0.573 119.616 120.200 -0.018 0.000 2.106 159 E HA -0.281 4.035 4.350 -0.058 0.000 0.192 159 E C 2.868 179.385 176.600 -0.139 0.000 0.984 159 E CA 2.449 58.787 56.400 -0.104 0.000 0.806 159 E CB -0.264 29.320 29.700 -0.193 0.000 0.750 159 E HN 0.320 8.547 8.360 -0.027 0.116 0.458 160 N N 1.295 119.878 118.700 -0.195 0.000 2.069 160 N HA -0.310 4.292 4.740 -0.230 0.000 0.191 160 N C 1.606 177.140 175.510 0.040 0.000 1.031 160 N CA 2.969 55.920 53.050 -0.165 0.000 0.852 160 N CB -0.273 38.066 38.487 -0.247 0.000 1.018 160 N HN -0.207 8.045 8.380 -0.215 0.000 0.423 161 S N -0.900 114.861 115.700 0.102 0.000 2.420 161 S HA -0.337 4.112 4.470 -0.034 0.000 0.237 161 S C 0.806 175.516 174.600 0.183 0.000 1.023 161 S CA 2.825 61.074 58.200 0.082 0.000 0.991 161 S CB -0.335 62.893 63.200 0.047 0.000 0.792 161 S HN 0.033 8.235 8.310 0.125 0.184 0.488 162 A N -1.460 121.426 122.820 0.111 0.000 2.024 162 A HA -0.176 4.201 4.320 0.095 0.000 0.220 162 A C 1.589 179.240 177.584 0.111 0.000 1.164 162 A CA 2.139 54.230 52.037 0.090 0.000 0.643 162 A CB 0.097 19.108 19.000 0.018 0.000 0.806 162 A HN -0.488 7.527 8.150 0.054 0.167 0.451 163 R N -6.411 114.169 120.500 0.132 0.000 2.562 163 R HA 0.206 4.512 4.340 -0.058 0.000 0.191 163 R C -0.051 176.220 176.300 -0.048 0.000 0.835 163 R CA -0.135 55.962 56.100 -0.005 0.000 1.036 163 R CB 2.258 32.509 30.300 -0.082 0.000 1.437 163 R HN -0.365 7.855 8.270 0.148 0.138 0.654 164 Y N -0.910 119.340 120.300 -0.084 0.000 2.880 164 Y HA -0.198 4.463 4.550 -0.047 -0.140 0.184 164 Y C -1.558 174.285 175.900 -0.095 0.000 1.568 164 Y CA -1.245 56.829 58.100 -0.044 0.000 1.030 164 Y CB -2.335 36.162 38.460 0.062 0.000 1.592 164 Y HN -0.110 8.294 8.280 0.208 0.000 0.324 165 P HA -0.157 3.953 4.420 -0.517 0.000 0.222 165 P C -0.869 176.426 177.300 -0.007 0.000 1.153 165 P CA 0.543 63.486 63.100 -0.263 0.000 0.798 165 P CB 1.193 32.732 31.700 -0.268 0.000 0.796 166 N N -8.331 110.432 118.700 0.105 0.000 2.805 166 N HA -0.446 4.506 4.740 0.188 -0.099 0.241 166 N C -1.722 173.877 175.510 0.148 0.000 1.007 166 N CA 2.250 55.394 53.050 0.158 0.000 0.961 166 N CB -1.330 37.258 38.487 0.168 0.000 1.121 166 N HN 0.527 8.946 8.380 0.127 0.037 0.600 167 R N -5.719 114.874 120.500 0.154 0.000 2.752 167 R HA 0.472 4.952 4.340 0.119 -0.068 0.271 167 R C -1.862 174.533 176.300 0.157 0.000 1.026 167 R CA -1.204 54.971 56.100 0.126 0.000 0.901 167 R CB 4.733 35.068 30.300 0.059 0.000 1.243 167 R HN -0.708 7.557 8.270 0.170 0.106 0.463 168 V N -7.081 112.876 119.914 0.072 0.000 3.130 168 V HA 0.413 4.630 4.120 0.162 0.000 0.310 168 V C -3.312 172.726 176.094 -0.095 0.000 1.158 168 V CA -2.353 60.006 62.300 0.099 0.000 1.029 168 V CB 3.166 35.100 31.823 0.186 0.000 1.057 168 V HN 0.226 8.430 8.190 0.023 0.000 0.436 169 Y N -0.942 119.381 120.300 0.038 0.000 2.376 169 Y HA 0.753 5.415 4.550 -0.115 -0.181 0.340 169 Y C -0.428 175.455 175.900 -0.028 0.000 0.965 169 Y CA -1.858 56.192 58.100 -0.083 0.000 1.078 169 Y CB 3.202 41.519 38.460 -0.238 0.000 1.193 169 Y HN 0.279 8.653 8.280 0.157 0.000 0.452 170 Y N -1.421 118.943 120.300 0.108 0.000 2.549 170 Y HA 0.504 5.020 4.550 -0.058 0.000 0.339 170 Y C -1.900 174.028 175.900 0.048 0.000 1.053 170 Y CA -3.492 54.615 58.100 0.011 0.000 1.105 170 Y CB 2.321 40.770 38.460 -0.018 0.000 1.258 170 Y HN 0.517 8.459 8.280 -0.563 0.000 0.478 171 R N 0.474 120.858 120.500 -0.194 0.000 2.875 171 R HA 0.278 4.564 4.340 -0.090 0.000 0.251 171 R C -0.881 175.226 176.300 -0.322 0.000 1.123 171 R CA -1.863 54.071 56.100 -0.276 0.000 1.064 171 R CB 2.580 32.709 30.300 -0.285 0.000 1.205 171 R HN 0.209 8.211 8.270 -0.446 0.000 0.503 172 D N -0.375 119.900 120.400 -0.209 0.000 2.662 172 D HA -0.121 4.553 4.640 0.056 0.000 0.228 172 D C -0.676 175.597 176.300 -0.045 0.000 1.093 172 D CA -0.134 53.828 54.000 -0.063 0.000 1.075 172 D CB -2.630 38.136 40.800 -0.057 0.000 1.122 172 D HN 0.217 8.455 8.370 -0.220 0.000 0.475 173 Y N 1.468 121.877 120.300 0.182 0.000 2.652 173 Y HA -0.278 4.357 4.550 0.141 0.000 0.344 173 Y C 1.721 177.712 175.900 0.152 0.000 1.254 173 Y CA 0.080 58.289 58.100 0.181 0.000 1.480 173 Y CB 0.283 38.908 38.460 0.275 0.000 1.345 173 Y HN -0.380 7.822 8.280 -0.031 0.060 0.617 174 S N 2.216 118.095 115.700 0.299 0.000 2.423 174 S HA -0.234 4.323 4.470 0.146 0.000 0.231 174 S C 0.026 174.731 174.600 0.174 0.000 1.014 174 S CA 2.574 60.885 58.200 0.185 0.000 0.965 174 S CB 0.129 63.416 63.200 0.145 0.000 0.785 174 S HN 0.428 8.934 8.310 0.326 0.000 0.495 175 S N -3.134 112.691 115.700 0.209 0.000 1.210 175 S HA -0.104 4.489 4.470 0.205 0.000 0.253 175 S C -2.030 172.652 174.600 0.137 0.000 0.572 175 S CA 1.788 60.091 58.200 0.172 0.000 0.963 175 S CB -2.007 61.270 63.200 0.130 0.000 0.874 175 S HN -0.272 8.168 8.310 0.266 0.030 0.487 176 P HA 0.083 4.547 4.420 0.074 0.000 0.232 176 P C -1.614 175.737 177.300 0.085 0.000 1.738 176 P CA 0.419 63.569 63.100 0.084 0.000 0.948 176 P CB -1.113 30.627 31.700 0.067 0.000 1.943 177 V N 2.178 122.147 119.914 0.092 0.000 2.638 177 V HA 0.400 4.549 4.120 0.047 0.000 0.306 177 V C -2.078 174.030 176.094 0.023 0.000 1.052 177 V CA -3.634 58.700 62.300 0.056 0.000 0.885 177 V CB 3.180 35.044 31.823 0.069 0.000 0.999 177 V HN -0.268 7.915 8.190 0.107 0.072 0.424 178 P HA 0.356 4.761 4.420 -0.025 0.000 0.277 178 P C 0.247 177.450 177.300 -0.161 0.000 1.271 178 P CA -0.750 62.315 63.100 -0.058 0.000 0.795 178 P CB 1.292 32.961 31.700 -0.052 0.000 1.101 179 Q N -0.207 119.360 119.800 -0.389 0.000 2.181 179 Q HA -0.477 3.370 4.340 -0.821 0.000 0.205 179 Q C 1.581 177.428 176.000 -0.254 0.000 0.980 179 Q CA 3.840 59.226 55.803 -0.695 0.000 0.862 179 Q CB -1.218 26.748 28.738 -1.285 0.000 0.905 179 Q HN 0.614 8.674 8.270 -0.350 0.000 0.429 180 D N -1.682 118.619 120.400 -0.166 0.000 2.104 180 D HA -0.267 4.325 4.640 -0.079 0.000 0.194 180 D C 2.369 178.643 176.300 -0.043 0.000 0.994 180 D CA 3.390 57.340 54.000 -0.084 0.000 0.830 180 D CB -0.779 39.986 40.800 -0.060 0.000 0.959 180 D HN 0.459 8.712 8.370 -0.176 0.011 0.452 181 V N -0.345 119.541 119.914 -0.047 0.000 2.407 181 V HA -0.422 3.698 4.120 0.000 0.000 0.245 181 V C 1.347 177.379 176.094 -0.103 0.000 1.041 181 V CA 3.458 65.736 62.300 -0.037 0.000 1.040 181 V CB -0.002 31.802 31.823 -0.031 0.000 0.671 181 V HN -0.925 7.227 8.190 -0.063 0.000 0.455 182 F N 1.780 121.502 119.950 -0.380 0.000 2.069 182 F HA -0.430 3.296 4.527 -1.335 0.000 0.298 182 F C 1.288 176.987 175.800 -0.169 0.000 1.113 182 F CA 4.241 61.883 58.000 -0.596 0.000 1.214 182 F CB 0.024 38.750 39.000 -0.456 0.000 0.978 182 F HN -0.023 8.243 8.300 -0.057 0.000 0.474 183 V N -1.199 118.766 119.914 0.085 0.000 2.343 183 V HA -0.625 3.550 4.120 0.093 0.000 0.247 183 V C 1.618 177.772 176.094 0.101 0.000 1.051 183 V CA 4.325 66.684 62.300 0.098 0.000 1.036 183 V CB -0.283 31.608 31.823 0.112 0.000 0.654 183 V HN 0.507 8.677 8.190 0.153 0.112 0.451 184 A N 0.106 122.981 122.820 0.093 0.000 1.873 184 A HA -0.398 4.082 4.320 0.267 0.000 0.215 184 A C 1.688 179.420 177.584 0.247 0.000 1.186 184 A CA 3.376 55.530 52.037 0.195 0.000 0.616 184 A CB -0.725 18.348 19.000 0.122 0.000 0.823 184 A HN -0.411 7.692 8.150 0.042 0.072 0.442 185 D N -1.717 118.772 120.400 0.148 0.000 2.183 185 D HA -0.130 4.578 4.640 0.114 0.000 0.203 185 D C 1.872 178.244 176.300 0.120 0.000 0.969 185 D CA 2.962 57.060 54.000 0.163 0.000 0.842 185 D CB -0.093 40.893 40.800 0.310 0.000 0.957 185 D HN 0.202 8.622 8.370 0.084 0.000 0.484 186 c N 1.788 120.455 118.600 0.111 0.000 2.413 186 c HA -0.181 4.558 4.570 0.058 -0.134 0.276 186 c C 1.898 176.037 174.090 0.083 0.000 1.236 186 c CA 3.194 59.557 56.329 0.056 0.000 1.735 186 c CB -1.716 40.746 42.510 -0.079 0.000 2.031 186 c HN -0.024 8.242 8.230 0.061 0.000 0.474 187 F N 1.335 121.299 119.950 0.023 0.000 2.075 187 F HA -0.511 4.052 4.527 0.060 0.000 0.297 187 F C 1.184 176.995 175.800 0.019 0.000 1.113 187 F CA 3.630 61.654 58.000 0.039 0.000 1.218 187 F CB -0.370 38.658 39.000 0.046 0.000 0.984 187 F HN 0.271 8.667 8.300 0.290 0.078 0.472 188 N N -0.118 118.223 118.700 -0.598 0.000 2.104 188 N HA -0.364 3.694 4.740 -1.136 0.000 0.190 188 N C 2.569 177.825 175.510 -0.424 0.000 1.024 188 N CA 3.857 56.512 53.050 -0.658 0.000 0.853 188 N CB -0.094 38.241 38.487 -0.254 0.000 1.008 188 N HN -0.058 8.259 8.380 -0.105 0.000 0.424 189 I N 0.179 120.570 120.570 -0.298 0.000 2.286 189 I HA -0.368 3.588 4.170 -0.355 0.000 0.245 189 I C 1.543 177.456 176.117 -0.339 0.000 1.104 189 I CA 4.560 65.650 61.300 -0.349 0.000 1.397 189 I CB -0.094 37.657 38.000 -0.415 0.000 1.072 189 I HN 0.429 8.511 8.210 -0.212 0.000 0.417 190 T N 2.834 117.256 114.554 -0.220 0.000 2.746 190 T HA -0.364 3.880 4.350 -0.176 0.000 0.267 190 T C 1.813 176.441 174.700 -0.119 0.000 1.039 190 T CA 5.585 67.611 62.100 -0.123 0.000 1.142 190 T CB -0.337 68.573 68.868 0.070 0.000 0.866 190 T HN -0.026 8.112 8.240 -0.170 0.000 0.444 191 V N -1.162 118.644 119.914 -0.180 0.000 2.427 191 V HA -0.322 3.836 4.120 0.064 0.000 0.248 191 V C 1.502 177.517 176.094 -0.133 0.000 1.051 191 V CA 4.285 66.514 62.300 -0.119 0.000 1.048 191 V CB -0.710 30.962 31.823 -0.252 0.000 0.666 191 V HN 0.205 8.193 8.190 -0.336 0.000 0.456 192 T N 3.832 118.254 114.554 -0.220 0.000 2.684 192 T HA -0.290 4.149 4.350 -0.151 -0.179 0.267 192 T C 2.685 177.270 174.700 -0.191 0.000 1.036 192 T CA 5.056 67.039 62.100 -0.196 0.000 1.148 192 T CB -0.303 68.425 68.868 -0.233 0.000 0.863 192 T HN -0.368 7.697 8.240 -0.291 0.000 0.436 193 E N 2.230 122.263 120.200 -0.279 0.000 2.051 193 E HA -0.206 3.973 4.350 -0.285 0.000 0.192 193 E C 1.592 178.058 176.600 -0.223 0.000 0.991 193 E CA 2.412 58.608 56.400 -0.340 0.000 0.799 193 E CB -0.147 29.219 29.700 -0.558 0.000 0.748 193 E HN -0.050 8.116 8.360 -0.324 0.000 0.449 194 Y N -4.179 116.079 120.300 -0.069 0.000 2.529 194 Y HA -0.034 4.493 4.550 -0.038 0.000 0.290 194 Y C -1.485 174.386 175.900 -0.049 0.000 1.177 194 Y CA -0.392 57.682 58.100 -0.044 0.000 1.305 194 Y CB -0.051 38.396 38.460 -0.022 0.000 1.047 194 Y HN -0.432 7.761 8.280 -0.144 0.000 0.522 195 S N -2.747 112.986 115.700 0.056 0.000 3.436 195 S HA -0.366 4.092 4.470 -0.019 0.000 0.393 195 S C -0.921 173.694 174.600 0.024 0.000 0.914 195 S CA 1.703 59.911 58.200 0.014 0.000 1.317 195 S CB -2.070 61.134 63.200 0.007 0.000 0.920 195 S HN -0.553 7.559 8.310 -0.002 0.197 0.564 196 I N -4.546 116.036 120.570 0.021 0.000 3.458 196 I HA 0.378 4.556 4.170 0.013 0.000 0.316 196 I C -1.237 174.887 176.117 0.011 0.000 1.202 196 I CA -2.363 58.951 61.300 0.022 0.000 0.929 196 I CB 2.202 40.229 38.000 0.044 0.000 1.340 196 I HN -0.453 7.760 8.210 0.005 0.000 0.481 197 G N -0.534 108.291 108.800 0.041 0.000 2.697 197 G HA2 -0.278 3.894 3.960 0.126 0.000 0.240 197 G HA3 -0.278 3.738 3.960 0.092 0.000 0.240 197 G C -1.777 173.153 174.900 0.051 0.000 1.346 197 G CA 0.112 45.263 45.100 0.085 0.000 0.887 197 G HN 0.191 8.503 8.290 0.036 0.000 0.569 198 P HA -0.064 4.381 4.420 0.040 0.000 0.249 198 P C -2.101 175.202 177.300 0.003 0.000 1.241 198 P CA 0.432 63.564 63.100 0.053 0.000 0.781 198 P CB 0.302 32.064 31.700 0.102 0.000 1.088 199 A N -3.459 119.336 122.820 -0.041 0.000 3.156 199 A HA 0.490 4.778 4.320 -0.053 0.000 0.311 199 A C -2.135 175.399 177.584 -0.083 0.000 1.129 199 A CA -0.331 51.660 52.037 -0.077 0.000 0.809 199 A CB 0.254 19.171 19.000 -0.139 0.000 1.257 199 A HN -0.770 7.258 8.150 -0.044 0.096 0.491 200 A N 2.029 124.818 122.820 -0.052 0.000 2.523 200 A HA 0.231 4.515 4.320 -0.060 0.000 0.212 200 A C -0.791 176.768 177.584 -0.041 0.000 2.213 200 A CA -0.369 51.640 52.037 -0.046 0.000 1.683 200 A CB 0.916 19.900 19.000 -0.027 0.000 1.169 200 A HN -0.051 8.077 8.150 -0.037 0.000 0.397 201 K N 2.032 122.415 120.400 -0.029 0.000 2.237 201 K HA -0.099 4.203 4.320 -0.029 0.000 0.283 201 K C 0.298 176.884 176.600 -0.023 0.000 1.080 201 K CA 0.302 56.574 56.287 -0.025 0.000 0.965 201 K CB -1.145 31.344 32.500 -0.018 0.000 1.098 201 K HN 0.183 8.420 8.250 -0.023 0.000 0.434 202 K N 4.146 124.530 120.400 -0.027 0.000 5.860 202 K HA -0.479 3.824 4.320 -0.028 0.000 0.293 202 K C -0.565 176.021 176.600 -0.022 0.000 0.645 202 K CA 2.489 58.762 56.287 -0.024 0.000 0.970 202 K CB -0.640 31.850 32.500 -0.017 0.000 0.789 202 K HN 0.369 8.599 8.250 -0.033 0.000 0.882 203 N N -1.869 116.823 118.700 -0.014 0.000 2.278 203 N HA 0.212 4.946 4.740 -0.010 0.000 0.239 203 N C -0.958 174.550 175.510 -0.003 0.000 1.411 203 N CA 0.185 53.230 53.050 -0.009 0.000 0.908 203 N CB 1.273 39.756 38.487 -0.006 0.000 1.307 203 N HN 0.059 8.432 8.380 -0.012 0.000 0.522 204 T N 0.122 114.673 114.554 -0.004 0.000 2.849 204 T HA 0.263 4.612 4.350 -0.002 0.000 0.272 204 T C -0.460 174.239 174.700 -0.001 0.000 1.046 204 T CA -1.029 61.069 62.100 -0.003 0.000 0.983 204 T CB 1.447 70.312 68.868 -0.005 0.000 1.721 204 T HN -0.619 7.616 8.240 -0.008 0.000 0.594 205 S N 1.653 117.352 115.700 -0.001 0.000 2.525 205 S HA -0.077 4.394 4.470 0.001 0.000 0.285 205 S C -0.222 174.377 174.600 -0.001 0.000 1.283 205 S CA 1.401 59.601 58.200 -0.001 0.000 1.072 205 S CB 0.198 63.398 63.200 -0.001 0.000 0.867 205 S HN 0.061 8.370 8.310 -0.002 0.000 0.492 206 E N 4.715 124.915 120.200 0.000 0.000 2.603 206 E HA 0.039 4.388 4.350 -0.002 0.000 0.224 206 E C -0.403 176.196 176.600 -0.001 0.000 0.896 206 E CA 0.378 56.778 56.400 0.000 0.000 1.224 206 E CB 0.828 30.530 29.700 0.003 0.000 1.206 206 E HN 0.377 8.738 8.360 0.002 0.000 0.576 207 A N 1.582 124.402 122.820 0.000 0.000 2.990 207 A HA 0.144 4.463 4.320 -0.001 0.000 0.282 207 A C -0.581 177.002 177.584 -0.002 0.000 1.688 207 A CA 0.170 52.206 52.037 -0.001 0.000 1.391 207 A CB -1.161 17.839 19.000 0.001 0.000 1.112 207 A HN -0.206 7.945 8.150 0.001 0.000 0.588 208 V N 1.577 121.489 119.914 -0.003 0.000 3.114 208 V HA 0.141 4.259 4.120 -0.003 0.000 0.308 208 V C -1.657 174.434 176.094 -0.004 0.000 1.168 208 V CA -0.730 61.568 62.300 -0.003 0.000 1.015 208 V CB 4.258 36.079 31.823 -0.003 0.000 1.050 208 V HN -0.563 7.598 8.190 -0.004 0.027 0.433 209 A N 3.429 126.246 122.820 -0.004 0.000 2.363 209 A HA 0.267 4.583 4.320 -0.006 0.000 0.270 209 A C -1.354 176.227 177.584 -0.005 0.000 1.121 209 A CA 0.225 52.259 52.037 -0.005 0.000 0.800 209 A CB 0.452 19.449 19.000 -0.004 0.000 1.052 209 A HN 0.360 8.508 8.150 -0.004 0.000 0.493 210 A N 3.072 125.888 122.820 -0.006 0.000 1.485 210 A HA -0.007 4.310 4.320 -0.005 0.000 0.211 210 A C -0.744 176.836 177.584 -0.007 0.000 1.759 210 A CA 1.304 53.337 52.037 -0.006 0.000 1.385 210 A CB 0.410 19.406 19.000 -0.006 0.000 1.293 210 A HN 0.598 8.744 8.150 -0.007 0.000 0.400 211 A N -0.398 122.416 122.820 -0.009 0.000 2.663 211 A HA 0.132 4.447 4.320 -0.008 0.000 0.273 211 A C -1.346 176.231 177.584 -0.012 0.000 0.932 211 A CA -0.514 51.517 52.037 -0.010 0.000 1.055 211 A CB 0.501 19.495 19.000 -0.010 0.000 1.206 211 A HN 0.086 8.231 8.150 -0.009 0.000 0.485 212 N N -0.929 117.764 118.700 -0.011 0.000 2.568 212 N HA -0.171 4.564 4.740 -0.010 0.000 0.285 212 N C 0.755 176.257 175.510 -0.014 0.000 1.602 212 N CA 0.471 53.514 53.050 -0.012 0.000 1.043 212 N CB 0.330 38.810 38.487 -0.012 0.000 0.920 212 N HN -0.126 8.249 8.380 -0.009 0.000 0.467 213 Q N 2.274 122.067 119.800 -0.012 0.000 2.135 213 Q HA -0.356 3.976 4.340 -0.014 0.000 0.204 213 Q C 1.781 177.770 176.000 -0.018 0.000 0.981 213 Q CA 3.433 59.227 55.803 -0.013 0.000 0.856 213 Q CB -0.158 28.575 28.738 -0.010 0.000 0.902 213 Q HN 0.448 8.712 8.270 -0.010 0.000 0.425 214 T N 0.833 115.377 114.554 -0.017 0.000 2.904 214 T HA -0.219 4.118 4.350 -0.022 0.000 0.267 214 T C 1.686 176.367 174.700 -0.032 0.000 1.059 214 T CA 3.859 65.947 62.100 -0.021 0.000 1.137 214 T CB -0.271 68.588 68.868 -0.015 0.000 0.879 214 T HN -0.398 7.820 8.240 -0.014 0.014 0.467 215 E N 2.684 122.866 120.200 -0.030 0.000 2.028 215 E HA -0.268 4.056 4.350 -0.044 0.000 0.191 215 E C 2.251 178.820 176.600 -0.052 0.000 0.988 215 E CA 3.361 59.738 56.400 -0.039 0.000 0.799 215 E CB -0.090 29.593 29.700 -0.028 0.000 0.755 215 E HN -0.558 7.672 8.360 -0.023 0.116 0.447 216 V N -3.462 116.427 119.914 -0.042 0.000 2.453 216 V HA -0.372 3.717 4.120 -0.053 0.000 0.247 216 V C 1.730 177.792 176.094 -0.054 0.000 1.048 216 V CA 4.339 66.612 62.300 -0.045 0.000 1.049 216 V CB -0.231 31.574 31.823 -0.030 0.000 0.672 216 V HN -0.034 8.137 8.190 -0.031 0.000 0.457 217 E N 0.574 120.746 120.200 -0.046 0.000 2.077 217 E HA -0.330 3.997 4.350 -0.038 0.000 0.193 217 E C 1.994 178.548 176.600 -0.078 0.000 0.989 217 E CA 3.049 59.421 56.400 -0.046 0.000 0.800 217 E CB -0.283 29.398 29.700 -0.031 0.000 0.746 217 E HN -0.131 8.101 8.360 -0.037 0.106 0.452 218 M N -0.373 119.170 119.600 -0.094 0.000 2.067 218 M HA -0.309 4.083 4.480 -0.147 0.000 0.260 218 M C 2.050 178.212 176.300 -0.230 0.000 1.069 218 M CA 3.157 58.366 55.300 -0.151 0.000 1.117 218 M CB -0.617 31.904 32.600 -0.133 0.000 1.334 218 M HN -0.110 7.948 8.290 -0.075 0.186 0.407 219 E N -0.345 119.741 120.200 -0.189 0.000 2.130 219 E HA -0.471 3.703 4.350 -0.293 0.000 0.196 219 E C 2.417 178.900 176.600 -0.195 0.000 0.998 219 E CA 3.769 60.044 56.400 -0.209 0.000 0.806 219 E CB -0.410 29.214 29.700 -0.127 0.000 0.738 219 E HN 0.370 8.542 8.360 -0.136 0.106 0.459 220 N N -0.328 118.296 118.700 -0.127 0.000 2.058 220 N HA -0.306 4.409 4.740 -0.043 0.000 0.191 220 N C 2.314 177.767 175.510 -0.095 0.000 1.037 220 N CA 3.608 56.615 53.050 -0.073 0.000 0.848 220 N CB 0.153 38.620 38.487 -0.034 0.000 1.021 220 N HN 0.158 8.269 8.380 -0.109 0.204 0.422 221 K N 0.789 121.107 120.400 -0.136 0.000 2.097 221 K HA -0.191 4.083 4.320 -0.076 0.000 0.205 221 K C 2.730 179.182 176.600 -0.247 0.000 1.050 221 K CA 2.972 59.178 56.287 -0.135 0.000 0.938 221 K CB -0.121 32.317 32.500 -0.103 0.000 0.718 221 K HN 0.040 8.209 8.250 -0.136 0.000 0.442 222 V N 0.730 120.322 119.914 -0.536 0.000 2.255 222 V HA -0.484 2.637 4.120 -1.664 0.000 0.247 222 V C 1.171 176.892 176.094 -0.621 0.000 1.051 222 V CA 4.708 66.328 62.300 -1.133 0.000 1.018 222 V CB -0.550 30.483 31.823 -1.316 0.000 0.641 222 V HN 0.498 8.299 8.190 -0.472 0.106 0.445 223 V N -0.037 119.687 119.914 -0.318 0.000 2.453 223 V HA -0.296 3.762 4.120 -0.105 0.000 0.247 223 V C 1.624 177.762 176.094 0.074 0.000 1.048 223 V CA 3.687 65.930 62.300 -0.096 0.000 1.049 223 V CB -0.486 31.302 31.823 -0.058 0.000 0.672 223 V HN 0.461 8.357 8.190 -0.311 0.107 0.457 224 T N -0.148 114.456 114.554 0.083 0.000 2.684 224 T HA -0.466 4.160 4.350 0.461 0.000 0.267 224 T C 1.964 176.632 174.700 -0.052 0.000 1.036 224 T CA 4.882 67.042 62.100 0.101 0.000 1.148 224 T CB -0.208 68.637 68.868 -0.038 0.000 0.863 224 T HN 0.376 8.512 8.240 0.007 0.108 0.436 225 K N 1.922 122.338 120.400 0.027 0.000 2.026 225 K HA -0.322 4.037 4.320 0.066 0.000 0.208 225 K C 2.147 178.925 176.600 0.297 0.000 1.048 225 K CA 3.640 60.033 56.287 0.177 0.000 0.929 225 K CB -0.196 32.554 32.500 0.416 0.000 0.713 225 K HN -0.203 7.941 8.250 0.001 0.107 0.439 226 V N 1.808 121.943 119.914 0.369 0.000 2.287 226 V HA -0.384 4.053 4.120 0.527 0.000 0.248 226 V C 2.019 178.283 176.094 0.283 0.000 1.053 226 V CA 4.313 66.854 62.300 0.402 0.000 1.027 226 V CB 0.119 32.130 31.823 0.314 0.000 0.646 226 V HN 0.367 8.601 8.190 0.260 0.112 0.447 227 I N -0.671 120.052 120.570 0.256 0.000 2.179 227 I HA -0.606 3.718 4.170 0.257 0.000 0.242 227 I C 1.957 178.229 176.117 0.258 0.000 1.088 227 I CA 4.641 66.110 61.300 0.283 0.000 1.357 227 I CB -0.385 37.837 38.000 0.370 0.000 1.051 227 I HN -0.018 8.337 8.210 0.242 0.000 0.409 228 R N -0.440 120.177 120.500 0.194 0.000 2.070 228 R HA -0.396 4.037 4.340 0.155 0.000 0.233 228 R C 2.553 178.929 176.300 0.127 0.000 1.137 228 R CA 3.986 60.153 56.100 0.111 0.000 0.945 228 R CB -0.263 30.003 30.300 -0.058 0.000 0.845 228 R HN -0.201 8.164 8.270 0.159 0.000 0.430 229 E N -0.187 120.098 120.200 0.142 0.000 2.097 229 E HA -0.315 4.074 4.350 0.066 0.000 0.196 229 E C 2.634 179.311 176.600 0.127 0.000 1.000 229 E CA 3.049 59.521 56.400 0.121 0.000 0.804 229 E CB -0.384 29.424 29.700 0.180 0.000 0.740 229 E HN 0.314 8.661 8.360 0.170 0.116 0.454 230 M N 0.000 119.707 119.600 0.179 0.000 2.099 230 M HA -0.329 4.242 4.480 0.150 0.000 0.262 230 M C 1.880 178.284 176.300 0.174 0.000 1.067 230 M CA 4.471 59.874 55.300 0.173 0.000 1.124 230 M CB 0.002 32.718 32.600 0.193 0.000 1.353 230 M HN 0.270 8.577 8.290 0.211 0.109 0.410 231 c N -0.091 118.627 118.600 0.198 0.000 2.422 231 c HA -0.281 4.437 4.570 0.247 0.000 0.279 231 c C 2.208 176.472 174.090 0.289 0.000 1.305 231 c CA 3.612 60.091 56.329 0.249 0.000 1.757 231 c CB -2.214 40.434 42.510 0.230 0.000 1.962 231 c HN -0.038 8.237 8.230 0.197 0.074 0.499 232 V N 1.097 121.129 119.914 0.197 0.000 2.358 232 V HA -0.508 3.734 4.120 0.204 0.000 0.246 232 V C 1.993 178.181 176.094 0.156 0.000 1.047 232 V CA 4.807 67.205 62.300 0.163 0.000 1.035 232 V CB -0.428 31.438 31.823 0.072 0.000 0.658 232 V HN 0.379 8.659 8.190 0.159 0.005 0.452 233 Q N -1.386 118.479 119.800 0.109 0.000 2.135 233 Q HA -0.366 4.001 4.340 0.045 0.000 0.204 233 Q C 2.974 179.032 176.000 0.097 0.000 0.981 233 Q CA 3.154 59.001 55.803 0.074 0.000 0.856 233 Q CB -0.848 27.921 28.738 0.052 0.000 0.902 233 Q HN 0.164 8.305 8.270 0.108 0.193 0.425 234 Q N -0.116 119.762 119.800 0.129 0.000 2.016 234 Q HA -0.288 4.093 4.340 0.069 0.000 0.200 234 Q C 2.174 178.248 176.000 0.124 0.000 0.978 234 Q CA 3.120 58.983 55.803 0.101 0.000 0.833 234 Q CB 0.138 28.920 28.738 0.074 0.000 0.895 234 Q HN 0.244 8.599 8.270 0.157 0.010 0.427 235 Y N 0.523 120.861 120.300 0.064 0.000 2.151 235 Y HA -0.456 4.160 4.550 0.109 0.000 0.284 235 Y C 1.503 177.439 175.900 0.060 0.000 1.166 235 Y CA 4.352 62.490 58.100 0.062 0.000 1.163 235 Y CB 0.153 38.608 38.460 -0.008 0.000 0.974 235 Y HN 0.191 8.570 8.280 0.344 0.107 0.511 236 R N -2.662 117.945 120.500 0.178 0.000 2.090 236 R HA -0.315 4.074 4.340 0.082 0.000 0.228 236 R C 2.374 178.673 176.300 -0.002 0.000 1.110 236 R CA 3.259 59.404 56.100 0.077 0.000 0.973 236 R CB -0.618 29.719 30.300 0.062 0.000 0.869 236 R HN 0.468 8.837 8.270 0.195 0.017 0.440 237 E N -0.151 120.060 120.200 0.019 0.000 2.150 237 E HA -0.304 4.038 4.350 -0.015 0.000 0.193 237 E C 2.183 178.784 176.600 0.001 0.000 0.985 237 E CA 2.873 59.276 56.400 0.005 0.000 0.814 237 E CB -0.159 29.556 29.700 0.025 0.000 0.752 237 E HN -0.651 7.739 8.360 0.050 0.000 0.466 238 Y N 1.304 121.503 120.300 -0.169 0.000 2.181 238 Y HA -0.336 4.109 4.550 -0.175 0.000 0.288 238 Y C 1.402 177.145 175.900 -0.261 0.000 1.146 238 Y CA 3.059 61.013 58.100 -0.244 0.000 1.164 238 Y CB -0.019 38.211 38.460 -0.383 0.000 0.982 238 Y HN 0.274 8.527 8.280 0.087 0.079 0.515 239 R N -3.650 116.530 120.500 -0.533 0.000 2.096 239 R HA -0.241 3.655 4.340 -0.741 0.000 0.235 239 R C 1.635 177.766 176.300 -0.281 0.000 1.127 239 R CA 1.139 56.931 56.100 -0.512 0.000 0.968 239 R CB -0.749 29.355 30.300 -0.326 0.000 0.861 239 R HN -0.085 7.972 8.270 -0.355 0.000 0.440 240 L N -2.838 118.283 121.223 -0.170 0.000 2.240 240 L HA 0.013 4.289 4.340 -0.106 0.000 0.211 240 L C 0.395 177.209 176.870 -0.093 0.000 1.106 240 L CA 0.365 55.141 54.840 -0.107 0.000 0.793 240 L CB -0.005 42.015 42.059 -0.066 0.000 0.927 240 L HN -0.619 7.397 8.230 -0.144 0.128 0.446 241 A N -0.008 122.757 122.820 -0.092 0.000 2.524 241 A HA -0.180 4.117 4.320 -0.038 0.000 0.250 241 A C -0.623 176.918 177.584 -0.072 0.000 1.078 241 A CA 0.398 52.401 52.037 -0.056 0.000 0.761 241 A CB 0.453 19.443 19.000 -0.016 0.000 1.012 241 A HN -0.365 7.723 8.150 -0.103 0.000 0.500 242 S N 0.000 115.671 115.700 -0.048 0.000 2.498 242 S HA 0.000 4.441 4.470 -0.048 0.000 0.327 242 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 242 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 242 S HN 0.000 8.288 8.310 -0.036 0.000 0.517