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 2fv4_1_A DATA FIRST_RESID 133 DATA SEQUENCE NDAAEVALYE RLLQLRVLPG ASDVHDVRFV FGDDSRCWIE VAMHGDHVIG DATA SEQUENCE NSHPALDPKS RATLEHVLTV QGDLAAFLVV ARDMLLASL 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 133 N HA 0.000 4.727 4.740 -0.022 0.000 0.220 133 N C 0.000 175.477 175.510 -0.056 0.000 1.280 133 N CA 0.000 53.029 53.050 -0.034 0.000 0.885 133 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 134 D N 1.135 121.509 120.400 -0.044 0.000 2.133 134 D HA -0.262 4.482 4.640 -0.059 -0.139 0.195 134 D C 1.446 177.682 176.300 -0.106 0.000 0.997 134 D CA 3.527 57.492 54.000 -0.058 0.000 0.840 134 D CB 0.123 40.909 40.800 -0.024 0.000 0.947 134 D HN 0.398 8.751 8.370 -0.027 0.000 0.452 135 A N -2.225 120.546 122.820 -0.082 0.000 1.969 135 A HA -0.123 4.141 4.320 -0.092 0.000 0.218 135 A C 1.896 179.403 177.584 -0.129 0.000 1.169 135 A CA 2.487 54.469 52.037 -0.091 0.000 0.635 135 A CB -0.820 18.146 19.000 -0.055 0.000 0.810 135 A HN 0.299 8.408 8.150 -0.058 0.007 0.445 136 A N -1.112 121.634 122.820 -0.122 0.000 1.873 136 A HA -0.281 3.978 4.320 -0.101 0.000 0.215 136 A C 2.161 179.609 177.584 -0.227 0.000 1.186 136 A CA 2.931 54.892 52.037 -0.127 0.000 0.616 136 A CB -0.621 18.330 19.000 -0.082 0.000 0.823 136 A HN -0.200 7.752 8.150 -0.098 0.138 0.442 137 E N -1.180 118.820 120.200 -0.332 0.000 2.072 137 E HA -0.355 3.723 4.350 -0.454 0.000 0.191 137 E C 2.576 178.365 176.600 -1.352 0.000 0.985 137 E CA 2.826 58.798 56.400 -0.713 0.000 0.801 137 E CB -0.254 29.082 29.700 -0.606 0.000 0.750 137 E HN -0.505 7.706 8.360 -0.249 0.000 0.452 138 V N -0.098 119.291 119.914 -0.874 0.000 2.469 138 V HA -0.446 3.315 4.120 -0.598 0.000 0.251 138 V C 1.950 177.895 176.094 -0.248 0.000 1.064 138 V CA 4.069 66.056 62.300 -0.522 0.000 1.066 138 V CB -0.898 30.814 31.823 -0.185 0.000 0.667 138 V HN -0.075 7.780 8.190 -0.559 0.000 0.461 139 A N 0.696 123.388 122.820 -0.214 0.000 1.872 139 A HA -0.252 4.044 4.320 -0.040 0.000 0.214 139 A C 1.851 179.414 177.584 -0.035 0.000 1.187 139 A CA 3.158 55.145 52.037 -0.083 0.000 0.614 139 A CB -0.564 18.395 19.000 -0.070 0.000 0.826 139 A HN -0.312 7.550 8.150 -0.262 0.131 0.442 140 L N -1.511 119.672 121.223 -0.065 0.000 2.141 140 L HA -0.258 4.114 4.340 0.054 0.000 0.209 140 L C 2.483 179.482 176.870 0.215 0.000 1.094 140 L CA 2.936 57.812 54.840 0.060 0.000 0.763 140 L CB -1.102 40.999 42.059 0.070 0.000 0.908 140 L HN -0.423 7.706 8.230 -0.168 0.000 0.437 141 Y N -1.840 118.474 120.300 0.025 0.000 2.114 141 Y HA -0.452 4.114 4.550 0.026 0.000 0.284 141 Y C 2.860 178.783 175.900 0.039 0.000 1.143 141 Y CA 1.217 59.335 58.100 0.030 0.000 1.135 141 Y CB -1.296 37.185 38.460 0.035 0.000 0.980 141 Y HN 0.397 8.568 8.280 -0.010 0.102 0.499 142 E N -0.704 119.625 120.200 0.214 0.000 2.051 142 E HA -0.232 4.210 4.350 0.154 0.000 0.189 142 E C 2.551 179.216 176.600 0.108 0.000 0.979 142 E CA 1.973 58.459 56.400 0.143 0.000 0.803 142 E CB -0.012 29.754 29.700 0.110 0.000 0.761 142 E HN -0.312 8.160 8.360 0.186 0.000 0.451 143 R N -0.195 120.357 120.500 0.086 0.000 2.103 143 R HA -0.286 4.090 4.340 0.060 0.000 0.242 143 R C 1.989 178.330 176.300 0.067 0.000 1.142 143 R CA 3.142 59.282 56.100 0.065 0.000 0.960 143 R CB 0.008 30.337 30.300 0.047 0.000 0.858 143 R HN -0.005 8.211 8.270 0.080 0.102 0.439 144 L N -4.345 116.925 121.223 0.078 0.000 2.354 144 L HA -0.046 4.323 4.340 0.048 0.000 0.212 144 L C 1.078 177.979 176.870 0.052 0.000 1.091 144 L CA 1.273 56.149 54.840 0.060 0.000 0.828 144 L CB 0.953 43.048 42.059 0.061 0.000 0.973 144 L HN -0.569 7.716 8.230 0.098 0.004 0.461 145 L N -3.409 117.856 121.223 0.070 0.000 2.395 145 L HA -0.132 4.218 4.340 0.017 0.000 0.218 145 L C 0.928 177.836 176.870 0.063 0.000 1.130 145 L CA 0.804 55.674 54.840 0.050 0.000 0.826 145 L CB 0.302 42.400 42.059 0.065 0.000 0.941 145 L HN -0.408 7.880 8.230 0.097 0.000 0.451 146 Q N -2.841 117.012 119.800 0.089 0.000 2.461 146 Q HA -0.396 4.016 4.340 0.121 0.000 0.264 146 Q C -1.854 174.254 176.000 0.180 0.000 1.085 146 Q CA 1.052 56.925 55.803 0.117 0.000 1.006 146 Q CB -1.686 27.106 28.738 0.089 0.000 1.437 146 Q HN -0.129 8.154 8.270 0.089 0.040 0.514 147 L N -2.368 118.966 121.223 0.185 0.000 2.438 147 L HA 0.655 5.429 4.340 0.402 -0.193 0.270 147 L C -2.173 174.847 176.870 0.249 0.000 0.972 147 L CA -0.934 54.073 54.840 0.278 0.000 0.831 147 L CB 3.440 45.636 42.059 0.228 0.000 1.273 147 L HN -0.571 7.716 8.230 0.150 0.033 0.405 148 R N 4.465 125.123 120.500 0.265 0.000 2.750 148 R HA 0.399 4.842 4.340 0.171 0.000 0.281 148 R C -2.142 174.259 176.300 0.168 0.000 0.972 148 R CA -1.657 54.552 56.100 0.181 0.000 0.912 148 R CB 3.912 34.282 30.300 0.117 0.000 1.187 148 R HN 0.284 8.747 8.270 0.321 0.000 0.464 149 V N 3.513 123.494 119.914 0.112 0.000 2.348 149 V HA 0.024 4.114 4.120 -0.050 0.000 0.270 149 V C -0.781 175.292 176.094 -0.035 0.000 1.037 149 V CA -0.203 62.106 62.300 0.015 0.000 0.872 149 V CB 0.434 32.281 31.823 0.040 0.000 1.002 149 V HN 0.306 8.565 8.190 0.114 0.000 0.464 150 L N 9.513 130.680 121.223 -0.093 0.000 2.337 150 L HA 0.512 4.814 4.340 -0.064 0.000 0.269 150 L C -1.811 174.993 176.870 -0.110 0.000 1.018 150 L CA -3.366 51.420 54.840 -0.090 0.000 0.876 150 L CB 1.252 43.247 42.059 -0.106 0.000 1.236 150 L HN 0.251 8.395 8.230 -0.144 0.000 0.436 151 P HA 0.187 4.726 4.420 -0.077 -0.166 0.271 151 P C -0.210 177.047 177.300 -0.072 0.000 1.216 151 P CA -0.857 62.202 63.100 -0.068 0.000 0.771 151 P CB 0.440 32.120 31.700 -0.033 0.000 0.864 152 G N 1.655 110.416 108.800 -0.066 0.000 2.339 152 G HA2 0.140 4.054 3.960 -0.077 0.000 0.287 152 G HA3 0.140 4.069 3.960 -0.053 0.000 0.287 152 G C -1.756 173.094 174.900 -0.084 0.000 1.163 152 G CA -0.641 44.418 45.100 -0.068 0.000 0.872 152 G HN 0.332 8.463 8.290 -0.053 0.128 0.464 153 A N 2.831 125.599 122.820 -0.085 0.000 2.305 153 A HA 0.370 4.613 4.320 -0.128 0.000 0.322 153 A C -0.825 176.707 177.584 -0.088 0.000 1.187 153 A CA -0.227 51.751 52.037 -0.099 0.000 0.825 153 A CB 0.812 19.762 19.000 -0.084 0.000 1.164 153 A HN 0.417 8.520 8.150 -0.079 0.000 0.498 154 S N 0.670 116.311 115.700 -0.099 0.000 6.971 154 S HA -0.096 4.334 4.470 -0.067 0.000 0.065 154 S C -0.459 174.089 174.600 -0.086 0.000 1.372 154 S CA 1.369 59.522 58.200 -0.079 0.000 1.208 154 S CB 0.350 63.512 63.200 -0.064 0.000 1.531 154 S HN 0.472 8.706 8.310 -0.127 0.000 0.542 155 D N -1.046 119.295 120.400 -0.099 0.000 2.301 155 D HA 0.017 4.597 4.640 -0.099 0.000 0.532 155 D C -0.777 175.459 176.300 -0.107 0.000 0.978 155 D CA 0.482 54.425 54.000 -0.096 0.000 1.078 155 D CB 1.358 42.115 40.800 -0.070 0.000 1.478 155 D HN -0.076 8.233 8.370 -0.101 0.000 0.425 156 V N 0.718 120.566 119.914 -0.110 0.000 2.735 156 V HA 0.192 4.286 4.120 -0.044 0.000 0.310 156 V C -1.257 174.792 176.094 -0.076 0.000 1.061 156 V CA -1.357 60.901 62.300 -0.069 0.000 0.913 156 V CB 2.342 34.133 31.823 -0.052 0.000 1.005 156 V HN -0.623 7.503 8.190 -0.105 0.000 0.428 157 H N 5.438 124.510 119.070 0.004 0.000 2.886 157 H HA 0.080 4.620 4.556 -0.027 0.000 0.329 157 H C -0.925 174.419 175.328 0.028 0.000 1.044 157 H CA 1.227 57.270 56.048 -0.008 0.000 1.456 157 H CB 0.750 30.486 29.762 -0.044 0.000 1.464 157 H HN 0.003 8.400 8.280 0.195 0.000 0.573 158 D N 1.214 121.669 120.400 0.092 0.000 2.753 158 D HA 0.159 4.866 4.640 0.112 0.000 0.224 158 D C -1.963 174.347 176.300 0.016 0.000 1.213 158 D CA -0.501 53.541 54.000 0.071 0.000 0.833 158 D CB 3.311 44.135 40.800 0.040 0.000 1.607 158 D HN -0.024 8.370 8.370 0.041 0.000 0.463 159 V N 2.887 122.789 119.914 -0.020 0.000 2.409 159 V HA 0.288 4.307 4.120 -0.169 0.000 0.291 159 V C -1.725 174.192 176.094 -0.294 0.000 1.020 159 V CA -1.221 60.965 62.300 -0.190 0.000 0.848 159 V CB 2.776 34.453 31.823 -0.245 0.000 0.990 159 V HN 0.381 8.585 8.190 0.023 0.000 0.430 160 R N 6.189 126.516 120.500 -0.287 0.000 2.239 160 R HA 0.390 4.826 4.340 -0.043 -0.122 0.332 160 R C -0.623 175.548 176.300 -0.215 0.000 0.988 160 R CA -1.794 54.211 56.100 -0.159 0.000 0.859 160 R CB 0.713 30.968 30.300 -0.075 0.000 1.148 160 R HN 0.125 8.140 8.270 -0.251 0.105 0.482 161 F N 5.938 125.978 119.950 0.151 0.000 2.445 161 F HA 0.196 4.983 4.527 0.204 -0.137 0.359 161 F C -0.698 175.148 175.800 0.077 0.000 1.101 161 F CA 0.093 58.216 58.000 0.206 0.000 1.177 161 F CB 0.558 39.783 39.000 0.375 0.000 1.110 161 F HN 0.389 8.786 8.300 0.161 0.000 0.522 162 V N 3.008 123.065 119.914 0.238 0.000 2.448 162 V HA 0.358 4.545 4.120 -0.093 -0.122 0.295 162 V C -0.871 175.379 176.094 0.260 0.000 1.025 162 V CA -1.860 60.480 62.300 0.067 0.000 0.859 162 V CB 0.800 32.646 31.823 0.039 0.000 0.988 162 V HN 0.460 8.825 8.190 0.293 0.000 0.431 163 F N 5.686 125.788 119.950 0.254 0.000 2.404 163 F HA 0.540 5.381 4.527 0.158 -0.218 0.358 163 F C 0.971 176.862 175.800 0.151 0.000 1.120 163 F CA -3.912 54.196 58.000 0.179 0.000 1.144 163 F CB -0.337 38.757 39.000 0.158 0.000 1.133 163 F HN 1.036 8.925 8.300 -0.500 0.111 0.495 164 G N 2.533 111.504 108.800 0.284 0.000 2.588 164 G HA2 -0.266 3.787 3.960 0.154 0.000 0.297 164 G HA3 -0.266 3.781 3.960 0.144 0.000 0.297 164 G C -1.172 173.828 174.900 0.167 0.000 0.874 164 G CA 0.131 45.338 45.100 0.179 0.000 1.607 164 G HN 0.044 8.385 8.290 0.284 0.120 0.486 165 D N 6.194 126.699 120.400 0.175 0.000 2.411 165 D HA 0.178 4.886 4.640 0.115 0.000 0.239 165 D C 0.140 176.518 176.300 0.130 0.000 1.307 165 D CA -0.521 53.566 54.000 0.145 0.000 0.930 165 D CB 1.589 42.489 40.800 0.167 0.000 1.395 165 D HN -0.613 7.871 8.370 0.189 0.000 0.536 166 D N 3.746 124.207 120.400 0.101 0.000 3.447 166 D HA -0.545 4.140 4.640 0.076 0.000 0.488 166 D C 0.886 177.253 176.300 0.112 0.000 0.709 166 D CA 2.710 56.763 54.000 0.089 0.000 1.484 166 D CB -1.891 38.953 40.800 0.073 0.000 0.486 166 D HN 0.390 8.814 8.370 0.089 0.000 0.406 167 S N 1.775 117.549 115.700 0.123 0.000 2.488 167 S HA -0.319 4.234 4.470 0.139 0.000 0.246 167 S C 0.011 174.742 174.600 0.218 0.000 0.992 167 S CA 0.767 59.058 58.200 0.152 0.000 0.963 167 S CB 0.415 63.696 63.200 0.135 0.000 0.754 167 S HN 0.172 8.547 8.310 0.111 0.002 0.519 168 R N -0.137 120.491 120.500 0.213 0.000 1.933 168 R HA -0.455 4.020 4.340 0.225 0.000 0.367 168 R C -1.757 174.796 176.300 0.421 0.000 1.206 168 R CA 0.986 57.249 56.100 0.271 0.000 1.060 168 R CB -1.643 28.790 30.300 0.220 0.000 3.102 168 R HN -0.187 7.972 8.270 0.179 0.218 0.490 169 C N 5.244 124.745 119.300 0.335 0.000 2.507 169 C HA 0.625 5.278 4.460 0.129 -0.115 0.319 169 C C -2.186 172.728 174.990 -0.127 0.000 1.208 169 C CA -3.183 55.929 59.018 0.156 0.000 1.619 169 C CB 2.437 30.288 27.740 0.186 0.000 2.230 169 C HN -0.266 8.134 8.230 0.284 0.000 0.492 170 W N 2.702 123.761 121.300 -0.402 0.000 3.146 170 W HA 0.887 4.968 4.660 -1.156 -0.115 0.319 170 W C -3.045 173.339 176.519 -0.226 0.000 1.258 170 W CA -1.834 55.176 57.345 -0.558 0.000 1.189 170 W CB 2.344 31.627 29.460 -0.295 0.000 1.412 170 W HN 0.390 8.137 8.180 -0.722 0.000 0.567 171 I N -6.147 114.438 120.570 0.025 0.000 2.647 171 I HA 0.693 4.987 4.170 0.001 -0.124 0.295 171 I C -2.128 174.165 176.117 0.292 0.000 1.078 171 I CA -1.958 59.421 61.300 0.132 0.000 1.048 171 I CB 4.163 42.284 38.000 0.203 0.000 1.239 171 I HN 0.461 8.727 8.210 0.094 0.000 0.421 172 E N 5.365 125.699 120.200 0.224 0.000 2.134 172 E HA 0.541 5.135 4.350 0.182 -0.136 0.278 172 E C -1.209 175.499 176.600 0.180 0.000 0.959 172 E CA -0.888 55.629 56.400 0.194 0.000 0.783 172 E CB 1.713 31.507 29.700 0.157 0.000 1.095 172 E HN -0.079 8.378 8.360 0.161 0.000 0.399 173 V N 3.827 123.866 119.914 0.208 0.000 3.216 173 V HA 0.183 4.373 4.120 0.116 0.000 0.273 173 V C -3.074 173.159 176.094 0.232 0.000 1.664 173 V CA -0.865 61.547 62.300 0.186 0.000 1.021 173 V CB 2.638 34.554 31.823 0.154 0.000 1.250 173 V HN 0.452 8.749 8.190 0.178 0.000 0.463 174 A N 5.493 128.401 122.820 0.146 0.000 2.606 174 A HA 0.450 4.902 4.320 0.220 0.000 0.293 174 A C -1.721 175.875 177.584 0.020 0.000 1.082 174 A CA -0.189 51.934 52.037 0.142 0.000 0.685 174 A CB 2.083 21.196 19.000 0.188 0.000 1.284 174 A HN 0.104 8.306 8.150 0.087 0.000 0.408 175 M N -2.019 117.517 119.600 -0.106 0.000 2.561 175 M HA 0.172 4.579 4.480 -0.122 0.000 0.238 175 M C -0.560 175.579 176.300 -0.269 0.000 1.131 175 M CA 1.487 56.667 55.300 -0.199 0.000 1.046 175 M CB -0.045 32.418 32.600 -0.228 0.000 1.532 175 M HN 0.187 8.404 8.290 -0.121 0.000 0.497 176 H N 1.450 120.522 119.070 0.003 0.000 2.591 176 H HA 0.088 4.633 4.556 -0.018 0.000 0.333 176 H C 1.065 176.371 175.328 -0.036 0.000 1.222 176 H CA 0.385 56.424 56.048 -0.015 0.000 1.819 176 H CB -0.011 29.743 29.762 -0.014 0.000 1.581 176 H HN -0.279 7.869 8.280 -0.083 0.081 0.682 177 G N -0.543 108.333 108.800 0.127 0.000 2.557 177 G HA2 0.017 3.943 3.960 -0.057 0.000 0.302 177 G HA3 0.017 3.952 3.960 -0.043 0.000 0.302 177 G C -1.879 172.911 174.900 -0.182 0.000 1.311 177 G CA -0.484 44.587 45.100 -0.050 0.000 1.030 177 G HN -0.021 8.403 8.290 0.224 0.000 0.509 178 D N -2.003 118.117 120.400 -0.467 0.000 2.990 178 D HA 0.221 4.726 4.640 -0.225 0.000 0.227 178 D C -1.427 174.457 176.300 -0.693 0.000 1.249 178 D CA -0.159 53.604 54.000 -0.394 0.000 0.891 178 D CB 1.444 42.126 40.800 -0.196 0.000 1.647 178 D HN -0.020 7.976 8.370 -0.624 0.000 0.530 179 H N 2.620 121.708 119.070 0.030 0.000 3.199 179 H HA 0.297 4.866 4.556 0.020 0.000 0.292 179 H C -0.168 175.173 175.328 0.022 0.000 1.600 179 H CA -0.673 55.389 56.048 0.024 0.000 1.235 179 H CB 0.938 30.717 29.762 0.027 0.000 1.839 179 H HN -0.022 8.224 8.280 -0.057 0.000 0.623 180 V N -2.797 117.223 119.914 0.177 0.000 3.140 180 V HA -0.173 3.990 4.120 0.071 0.000 0.269 180 V C -0.497 175.649 176.094 0.087 0.000 1.149 180 V CA 1.649 64.005 62.300 0.094 0.000 1.162 180 V CB -0.361 31.504 31.823 0.070 0.000 0.756 180 V HN 0.072 8.388 8.190 0.209 0.000 0.523 181 I N 0.730 121.369 120.570 0.115 0.000 3.115 181 I HA -0.240 3.981 4.170 0.086 0.000 0.298 181 I C -0.181 175.982 176.117 0.076 0.000 1.162 181 I CA 0.818 62.175 61.300 0.097 0.000 1.648 181 I CB -3.430 34.640 38.000 0.117 0.000 1.551 181 I HN -0.315 7.888 8.210 0.171 0.110 0.764 182 G N 6.607 115.446 108.800 0.066 0.000 3.418 182 G HA2 0.220 4.211 3.960 0.051 0.000 0.325 182 G HA3 0.220 4.204 3.960 0.040 0.000 0.325 182 G C -1.966 172.968 174.900 0.058 0.000 1.556 182 G CA -0.324 44.807 45.100 0.053 0.000 1.047 182 G HN -0.021 8.302 8.290 0.066 0.006 0.500 183 N N 3.976 122.721 118.700 0.075 0.000 2.314 183 N HA 0.310 5.091 4.740 0.068 0.000 0.294 183 N C -1.737 173.791 175.510 0.031 0.000 1.029 183 N CA -0.247 52.854 53.050 0.084 0.000 0.845 183 N CB 3.266 41.852 38.487 0.164 0.000 1.321 183 N HN -0.024 8.407 8.380 0.085 0.000 0.481 184 S N 3.693 119.367 115.700 -0.043 0.000 2.571 184 S HA 0.270 4.649 4.470 -0.151 0.000 0.284 184 S C -1.534 172.878 174.600 -0.314 0.000 1.128 184 S CA -0.490 57.622 58.200 -0.147 0.000 0.970 184 S CB 2.279 65.427 63.200 -0.086 0.000 1.039 184 S HN 0.422 8.718 8.310 -0.023 0.000 0.485 185 H N 5.761 124.411 119.070 -0.698 0.000 2.488 185 H HA 0.403 4.587 4.556 -0.621 0.000 0.237 185 H C -1.841 173.113 175.328 -0.624 0.000 1.395 185 H CA -2.151 53.328 56.048 -0.947 0.000 1.491 185 H CB 1.710 30.041 29.762 -2.385 0.000 1.567 185 H HN 0.364 8.324 8.280 -0.533 0.000 0.508 186 P HA 0.235 4.640 4.420 -0.025 0.000 0.200 186 P C -1.119 176.104 177.300 -0.127 0.000 1.072 186 P CA 0.255 63.273 63.100 -0.137 0.000 0.721 186 P CB 1.343 32.993 31.700 -0.082 0.000 0.730 187 A N -3.604 119.145 122.820 -0.118 0.000 2.263 187 A HA 0.127 4.371 4.320 -0.126 0.000 0.224 187 A C -1.607 175.946 177.584 -0.051 0.000 2.879 187 A CA 0.338 52.328 52.037 -0.079 0.000 1.767 187 A CB -0.740 18.259 19.000 -0.001 0.000 0.207 187 A HN -0.021 8.061 8.150 -0.114 0.000 0.702 188 L N -1.791 119.394 121.223 -0.064 0.000 2.033 188 L HA 0.116 4.436 4.340 -0.033 0.000 0.115 188 L C -1.822 175.020 176.870 -0.047 0.000 1.480 188 L CA 0.551 55.367 54.840 -0.040 0.000 1.036 188 L CB 0.906 42.953 42.059 -0.021 0.000 2.060 188 L HN -0.163 8.012 8.230 -0.091 0.000 0.464 189 D N -3.622 116.752 120.400 -0.044 0.000 2.599 189 D HA 0.366 4.977 4.640 -0.049 0.000 0.252 189 D C -1.950 174.326 176.300 -0.039 0.000 1.232 189 D CA -1.489 52.486 54.000 -0.041 0.000 0.819 189 D CB -0.238 40.547 40.800 -0.025 0.000 1.401 189 D HN -0.552 7.795 8.370 -0.038 0.000 0.429 190 P HA -0.208 4.189 4.420 -0.038 0.000 0.221 190 P C 0.911 178.207 177.300 -0.006 0.000 1.145 190 P CA 1.492 64.576 63.100 -0.026 0.000 0.795 190 P CB 0.713 32.402 31.700 -0.019 0.000 0.775 191 K N -1.460 118.938 120.400 -0.004 0.000 2.127 191 K HA -0.413 3.915 4.320 0.012 0.000 0.208 191 K C 1.815 178.425 176.600 0.017 0.000 1.047 191 K CA 3.312 59.603 56.287 0.006 0.000 0.927 191 K CB -0.299 32.200 32.500 -0.002 0.000 0.716 191 K HN 0.236 8.436 8.250 -0.011 0.043 0.450 192 S N -0.770 114.936 115.700 0.011 0.000 2.343 192 S HA -0.358 4.129 4.470 0.029 0.000 0.219 192 S C 2.141 176.765 174.600 0.039 0.000 1.033 192 S CA 3.659 61.874 58.200 0.026 0.000 1.014 192 S CB -0.567 62.647 63.200 0.023 0.000 0.915 192 S HN -0.413 7.882 8.310 -0.001 0.014 0.435 193 R N 2.139 122.654 120.500 0.025 0.000 2.127 193 R HA -0.253 4.111 4.340 0.040 0.000 0.238 193 R C 1.909 178.234 176.300 0.041 0.000 1.134 193 R CA 2.655 58.772 56.100 0.028 0.000 0.975 193 R CB -0.279 30.023 30.300 0.003 0.000 0.865 193 R HN -0.601 7.673 8.270 0.006 0.000 0.447 194 A N -0.702 122.151 122.820 0.056 0.000 1.826 194 A HA -0.162 4.235 4.320 0.127 0.000 0.214 194 A C 1.652 179.332 177.584 0.160 0.000 1.212 194 A CA 2.892 55.000 52.037 0.117 0.000 0.605 194 A CB -0.686 18.373 19.000 0.098 0.000 0.861 194 A HN 0.341 8.402 8.150 0.040 0.113 0.447 195 T N 2.189 116.806 114.554 0.103 0.000 2.737 195 T HA -0.353 4.064 4.350 0.111 0.000 0.269 195 T C 2.157 176.916 174.700 0.098 0.000 1.040 195 T CA 4.663 66.819 62.100 0.094 0.000 1.142 195 T CB -0.513 68.382 68.868 0.044 0.000 0.861 195 T HN -0.006 8.275 8.240 0.068 0.000 0.456 196 L N 1.075 122.345 121.223 0.079 0.000 2.046 196 L HA -0.410 3.985 4.340 0.092 0.000 0.208 196 L C 0.954 177.844 176.870 0.033 0.000 1.077 196 L CA 4.099 58.983 54.840 0.074 0.000 0.747 196 L CB -0.222 41.887 42.059 0.083 0.000 0.896 196 L HN 0.277 8.535 8.230 0.071 0.015 0.432 197 E N -1.146 119.060 120.200 0.010 0.000 2.015 197 E HA -0.422 3.867 4.350 -0.103 0.000 0.191 197 E C 2.356 178.904 176.600 -0.087 0.000 0.991 197 E CA 3.466 59.821 56.400 -0.075 0.000 0.802 197 E CB -0.263 29.368 29.700 -0.115 0.000 0.759 197 E HN -0.563 7.741 8.360 0.035 0.077 0.447 198 H N -0.592 118.469 119.070 -0.015 0.000 2.426 198 H HA -0.238 4.309 4.556 -0.016 0.000 0.298 198 H C 2.749 178.072 175.328 -0.009 0.000 1.107 198 H CA 3.725 59.766 56.048 -0.012 0.000 1.298 198 H CB 0.029 29.787 29.762 -0.007 0.000 1.377 198 H HN -0.043 8.301 8.280 0.106 0.000 0.519 199 V N 0.622 120.605 119.914 0.115 0.000 2.261 199 V HA -0.436 3.729 4.120 0.076 0.000 0.246 199 V C 1.612 177.733 176.094 0.046 0.000 1.047 199 V CA 4.483 66.829 62.300 0.076 0.000 1.015 199 V CB -0.539 31.333 31.823 0.082 0.000 0.642 199 V HN 0.160 8.227 8.190 0.124 0.198 0.446 200 L N -1.795 119.433 121.223 0.008 0.000 2.046 200 L HA -0.364 3.985 4.340 0.015 0.000 0.208 200 L C 2.269 179.115 176.870 -0.040 0.000 1.077 200 L CA 3.474 58.293 54.840 -0.036 0.000 0.747 200 L CB -0.207 41.751 42.059 -0.169 0.000 0.896 200 L HN -0.429 7.798 8.230 -0.005 0.000 0.432 201 T N -2.094 112.428 114.554 -0.052 0.000 2.985 201 T HA -0.272 4.048 4.350 -0.051 0.000 0.266 201 T C 1.590 176.286 174.700 -0.008 0.000 1.076 201 T CA 3.110 65.182 62.100 -0.046 0.000 1.135 201 T CB 0.017 68.838 68.868 -0.078 0.000 0.890 201 T HN -0.323 7.877 8.240 -0.066 0.000 0.480 202 V N 0.426 120.351 119.914 0.019 0.000 2.599 202 V HA -0.202 3.937 4.120 0.031 0.000 0.245 202 V C 1.487 177.596 176.094 0.024 0.000 1.046 202 V CA 2.042 64.363 62.300 0.035 0.000 1.065 202 V CB 0.360 32.222 31.823 0.066 0.000 0.703 202 V HN -0.166 7.924 8.190 0.024 0.115 0.464 203 Q N -0.077 119.739 119.800 0.025 0.000 2.250 203 Q HA -0.060 4.291 4.340 0.018 0.000 0.200 203 Q C 1.067 177.077 176.000 0.016 0.000 0.941 203 Q CA 0.460 56.277 55.803 0.022 0.000 0.872 203 Q CB 0.997 29.753 28.738 0.030 0.000 0.965 203 Q HN 0.255 8.431 8.270 0.030 0.112 0.480 204 G N -0.582 108.226 108.800 0.014 0.000 2.166 204 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.260 204 G HA3 -0.385 3.577 3.960 0.003 0.000 0.260 204 G C -0.881 174.029 174.900 0.017 0.000 0.986 204 G CA 0.529 45.634 45.100 0.007 0.000 0.683 204 G HN -0.476 7.822 8.290 0.013 0.000 0.527 205 D N -0.020 120.399 120.400 0.030 0.000 2.458 205 D HA 0.281 4.935 4.640 0.024 0.000 0.258 205 D C 0.085 176.427 176.300 0.071 0.000 1.134 205 D CA -1.426 52.594 54.000 0.033 0.000 0.915 205 D CB -0.464 40.347 40.800 0.017 0.000 1.028 205 D HN -0.229 8.099 8.370 0.035 0.063 0.508 206 L N 0.175 121.457 121.223 0.099 0.000 2.456 206 L HA -0.318 4.248 4.340 0.377 0.000 0.225 206 L C 0.538 177.487 176.870 0.132 0.000 1.142 206 L CA 2.606 57.590 54.840 0.240 0.000 0.796 206 L CB -0.785 41.396 42.059 0.204 0.000 0.920 206 L HN 0.047 8.317 8.230 0.066 0.000 0.446 207 A N -0.949 121.880 122.820 0.014 0.000 1.874 207 A HA -0.181 4.047 4.320 -0.152 0.000 0.214 207 A C 1.803 179.315 177.584 -0.120 0.000 1.189 207 A CA 2.662 54.647 52.037 -0.088 0.000 0.615 207 A CB -1.144 17.819 19.000 -0.062 0.000 0.830 207 A HN 0.139 8.212 8.150 0.027 0.094 0.443 208 A N -1.670 121.125 122.820 -0.042 0.000 2.125 208 A HA -0.194 4.085 4.320 -0.068 0.000 0.219 208 A C 1.735 179.303 177.584 -0.026 0.000 1.156 208 A CA 2.543 54.558 52.037 -0.037 0.000 0.671 208 A CB -0.872 18.129 19.000 0.003 0.000 0.794 208 A HN -0.063 8.004 8.150 -0.005 0.081 0.459 209 F N -0.285 119.621 119.950 -0.073 0.000 2.059 209 F HA -0.179 4.303 4.527 -0.076 0.000 0.289 209 F C 0.585 176.310 175.800 -0.124 0.000 1.128 209 F CA 1.763 59.708 58.000 -0.091 0.000 1.181 209 F CB -0.253 38.688 39.000 -0.099 0.000 1.012 209 F HN -0.764 7.427 8.300 0.088 0.162 0.473 210 L N -0.462 119.488 121.223 -2.121 0.000 2.127 210 L HA -0.410 3.011 4.340 -1.531 0.000 0.211 210 L C 2.058 178.538 176.870 -0.650 0.000 1.089 210 L CA 3.141 57.070 54.840 -1.517 0.000 0.757 210 L CB -0.234 41.096 42.059 -1.214 0.000 0.899 210 L HN -0.718 6.085 8.230 -2.377 0.000 0.434 211 V N -1.493 118.149 119.914 -0.453 0.000 2.307 211 V HA -0.420 3.551 4.120 -0.248 0.000 0.245 211 V C 1.514 177.486 176.094 -0.203 0.000 1.045 211 V CA 4.538 66.682 62.300 -0.260 0.000 1.024 211 V CB -0.490 31.225 31.823 -0.181 0.000 0.651 211 V HN -0.158 7.731 8.190 -0.471 0.018 0.449 212 V N 0.041 119.855 119.914 -0.166 0.000 2.667 212 V HA -0.427 3.642 4.120 -0.085 0.000 0.252 212 V C 1.466 177.494 176.094 -0.110 0.000 1.065 212 V CA 3.909 66.151 62.300 -0.096 0.000 1.083 212 V CB -0.690 31.111 31.823 -0.036 0.000 0.692 212 V HN -0.620 7.361 8.190 -0.174 0.105 0.468 213 A N -0.109 122.612 122.820 -0.164 0.000 1.933 213 A HA -0.306 3.964 4.320 -0.083 0.000 0.218 213 A C 1.776 179.189 177.584 -0.286 0.000 1.175 213 A CA 3.384 55.306 52.037 -0.192 0.000 0.628 213 A CB -0.802 18.043 19.000 -0.258 0.000 0.814 213 A HN 0.663 8.472 8.150 -0.225 0.206 0.444 214 R N -1.404 118.917 120.500 -0.298 0.000 2.070 214 R HA -0.326 3.835 4.340 -0.299 0.000 0.233 214 R C 2.015 178.228 176.300 -0.144 0.000 1.137 214 R CA 3.139 59.093 56.100 -0.245 0.000 0.945 214 R CB -0.225 29.950 30.300 -0.209 0.000 0.845 214 R HN -0.410 7.669 8.270 -0.308 0.007 0.430 215 D N -0.706 119.624 120.400 -0.116 0.000 2.182 215 D HA -0.283 4.321 4.640 -0.060 0.000 0.201 215 D C 2.472 178.741 176.300 -0.052 0.000 0.986 215 D CA 3.088 57.046 54.000 -0.070 0.000 0.847 215 D CB -0.387 40.376 40.800 -0.061 0.000 0.942 215 D HN -0.461 7.830 8.370 -0.132 0.000 0.467 216 M N 0.122 119.688 119.600 -0.057 0.000 2.156 216 M HA -0.173 4.298 4.480 -0.015 0.000 0.264 216 M C 1.692 177.988 176.300 -0.007 0.000 1.067 216 M CA 3.231 58.517 55.300 -0.024 0.000 1.131 216 M CB 0.246 32.840 32.600 -0.010 0.000 1.368 216 M HN -0.078 7.958 8.290 -0.082 0.205 0.416 217 L N -0.897 120.311 121.223 -0.025 0.000 2.131 217 L HA -0.293 4.103 4.340 0.094 0.000 0.210 217 L C 1.363 178.252 176.870 0.032 0.000 1.092 217 L CA 2.781 57.642 54.840 0.036 0.000 0.759 217 L CB -0.200 41.862 42.059 0.006 0.000 0.903 217 L HN -0.024 7.974 8.230 -0.086 0.180 0.435 218 L N -1.288 119.934 121.223 -0.000 0.000 2.044 218 L HA -0.298 4.053 4.340 0.018 0.000 0.205 218 L C 1.952 178.828 176.870 0.009 0.000 1.075 218 L CA 2.841 57.685 54.840 0.006 0.000 0.747 218 L CB -0.121 41.931 42.059 -0.011 0.000 0.903 218 L HN -0.364 7.740 8.230 -0.026 0.110 0.435 219 A N -1.538 121.283 122.820 0.002 0.000 2.032 219 A HA -0.336 3.984 4.320 0.001 0.000 0.221 219 A C 1.321 178.910 177.584 0.010 0.000 1.165 219 A CA 2.487 54.525 52.037 0.003 0.000 0.645 219 A CB -0.792 18.207 19.000 -0.002 0.000 0.807 219 A HN -0.223 7.924 8.150 -0.006 0.000 0.453 220 S N -2.989 112.721 115.700 0.018 0.000 2.382 220 S HA -0.271 4.206 4.470 0.011 0.000 0.228 220 S C 0.641 175.255 174.600 0.023 0.000 1.027 220 S CA 2.764 60.977 58.200 0.021 0.000 0.991 220 S CB 0.378 63.600 63.200 0.037 0.000 0.823 220 S HN -0.617 7.579 8.310 0.022 0.127 0.469 221 L N 0.000 121.241 121.223 0.029 0.000 2.949 221 L HA 0.000 4.360 4.340 0.034 0.000 0.249 221 L CA 0.000 54.858 54.840 0.029 0.000 0.813 221 L CB 0.000 42.078 42.059 0.032 0.000 0.961 221 L HN 0.000 8.139 8.230 0.032 0.110 0.502