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 2k31_1_A DATA FIRST_RESID 154 DATA SEQUENCE DVTALCHKIF LHIHGLISAD RYSLFLVCED SSKDKFLISR LFDVAEGSTL DATA SEQUENCE EEASNNCIRL EWNKGIVGHV AAFGEPLNIK DAYEDPRFNA EVDQITGYKT DATA SEQUENCE QSILCMPIKN HREEVVGVAQ AINKKSGNGG TFTEKDEKDF AEYLAFCGE 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 154 D HA 0.000 4.655 4.640 0.026 0.000 0.175 154 D C 0.000 176.324 176.300 0.040 0.000 2.045 154 D CA 0.000 54.018 54.000 0.030 0.000 0.868 154 D CB 0.000 40.816 40.800 0.027 0.000 0.688 155 V N -2.005 117.934 119.914 0.041 0.000 3.612 155 V HA 0.256 4.412 4.120 0.059 0.000 0.268 155 V C 0.366 176.497 176.094 0.062 0.000 1.365 155 V CA 1.139 63.471 62.300 0.053 0.000 1.044 155 V CB 0.772 32.624 31.823 0.047 0.000 0.820 155 V HN 0.135 8.346 8.190 0.035 0.000 0.444 156 T N -2.365 112.220 114.554 0.051 0.000 3.033 156 T HA -0.015 4.373 4.350 0.062 0.000 0.248 156 T C 1.025 175.761 174.700 0.060 0.000 1.040 156 T CA 0.962 63.093 62.100 0.051 0.000 1.133 156 T CB 0.428 69.314 68.868 0.030 0.000 0.895 156 T HN -0.417 7.848 8.240 0.041 0.000 0.465 157 A N 0.918 123.767 122.820 0.048 0.000 1.930 157 A HA -0.101 4.236 4.320 0.028 0.000 0.215 157 A C 2.031 179.680 177.584 0.107 0.000 1.176 157 A CA 2.320 54.387 52.037 0.050 0.000 0.632 157 A CB -0.801 18.210 19.000 0.018 0.000 0.819 157 A HN -0.069 8.104 8.150 0.039 0.000 0.445 158 L N -1.785 119.497 121.223 0.098 0.000 2.131 158 L HA -0.207 4.199 4.340 0.110 0.000 0.210 158 L C 1.415 178.378 176.870 0.155 0.000 1.092 158 L CA 2.593 57.500 54.840 0.112 0.000 0.759 158 L CB -1.011 41.099 42.059 0.085 0.000 0.903 158 L HN -0.052 8.225 8.230 0.078 0.000 0.435 159 C N -5.698 113.705 119.300 0.172 0.000 2.432 159 C HA -0.321 4.272 4.460 0.223 0.000 0.282 159 C C 1.957 177.151 174.990 0.341 0.000 1.388 159 C CA 3.123 62.282 59.018 0.235 0.000 1.777 159 C CB -0.795 27.071 27.740 0.211 0.000 1.882 159 C HN -0.157 8.139 8.230 0.143 0.019 0.520 160 H N 0.899 120.061 119.070 0.152 0.000 2.470 160 H HA -0.149 4.462 4.556 0.092 0.000 0.289 160 H C 1.242 176.682 175.328 0.188 0.000 1.033 160 H CA 3.884 60.004 56.048 0.120 0.000 1.331 160 H CB 0.358 30.125 29.762 0.007 0.000 1.414 160 H HN -0.598 7.699 8.280 0.281 0.152 0.545 161 K N -1.974 118.580 120.400 0.258 0.000 2.097 161 K HA -0.314 4.126 4.320 0.201 0.000 0.206 161 K C 2.173 178.934 176.600 0.269 0.000 1.049 161 K CA 2.976 59.395 56.287 0.220 0.000 0.933 161 K CB -0.622 31.989 32.500 0.186 0.000 0.717 161 K HN -0.627 7.636 8.250 0.253 0.139 0.442 162 I N -3.459 117.245 120.570 0.224 0.000 2.617 162 I HA -0.155 4.152 4.170 0.228 0.000 0.256 162 I C 0.942 177.065 176.117 0.010 0.000 1.167 162 I CA 2.592 63.992 61.300 0.166 0.000 1.469 162 I CB -0.229 37.828 38.000 0.096 0.000 1.098 162 I HN -0.881 7.446 8.210 0.224 0.017 0.436 163 F N -1.038 118.827 119.950 -0.141 0.000 2.293 163 F HA -0.277 3.966 4.527 -0.474 0.000 0.300 163 F C 1.497 177.072 175.800 -0.375 0.000 1.086 163 F CA 4.096 61.867 58.000 -0.381 0.000 1.375 163 F CB 0.010 38.724 39.000 -0.476 0.000 1.045 163 F HN -0.721 7.614 8.300 0.276 0.131 0.516 164 L N -3.707 117.484 121.223 -0.053 0.000 2.270 164 L HA -0.251 4.064 4.340 -0.043 0.000 0.210 164 L C 1.548 178.331 176.870 -0.144 0.000 1.104 164 L CA 2.368 57.153 54.840 -0.092 0.000 0.804 164 L CB -0.309 41.680 42.059 -0.117 0.000 0.937 164 L HN -0.655 7.558 8.230 0.027 0.033 0.450 165 H N -2.067 116.934 119.070 -0.116 0.000 2.428 165 H HA -0.220 4.298 4.556 -0.063 0.000 0.296 165 H C 2.070 177.240 175.328 -0.264 0.000 1.062 165 H CA 3.899 59.873 56.048 -0.123 0.000 1.350 165 H CB -0.107 29.632 29.762 -0.037 0.000 1.403 165 H HN -0.615 7.715 8.280 0.083 0.000 0.533 166 I N -4.881 115.465 120.570 -0.373 0.000 2.617 166 I HA -0.219 3.572 4.170 -0.631 0.000 0.256 166 I C 0.682 176.691 176.117 -0.180 0.000 1.167 166 I CA 2.419 63.381 61.300 -0.562 0.000 1.469 166 I CB -0.358 37.081 38.000 -0.934 0.000 1.098 166 I HN -0.781 7.200 8.210 -0.381 0.000 0.436 167 H N 1.860 120.868 119.070 -0.105 0.000 2.491 167 H HA -0.090 4.709 4.556 0.406 0.000 0.290 167 H C 1.335 176.690 175.328 0.045 0.000 1.050 167 H CA 2.608 58.749 56.048 0.155 0.000 1.309 167 H CB 0.550 30.417 29.762 0.175 0.000 1.392 167 H HN -0.363 7.767 8.280 -0.040 0.126 0.554 168 G N -3.643 105.230 108.800 0.122 0.000 3.192 168 G HA2 -0.055 3.967 3.960 0.103 0.000 0.239 168 G HA3 -0.055 3.927 3.960 0.035 0.000 0.239 168 G C -0.680 174.231 174.900 0.018 0.000 1.084 168 G CA 0.348 45.488 45.100 0.066 0.000 0.784 168 G HN -0.649 7.627 8.290 0.051 0.045 0.540 169 L N -0.335 120.869 121.223 -0.032 0.000 2.262 169 L HA 0.112 4.444 4.340 -0.014 0.000 0.197 169 L C 0.760 177.602 176.870 -0.047 0.000 1.073 169 L CA 1.744 56.551 54.840 -0.055 0.000 0.800 169 L CB 0.978 42.957 42.059 -0.133 0.000 0.987 169 L HN -0.536 7.522 8.230 -0.061 0.136 0.470 170 I N -8.190 112.329 120.570 -0.086 0.000 3.956 170 I HA 0.233 4.414 4.170 0.018 0.000 0.333 170 I C -1.085 175.065 176.117 0.055 0.000 1.302 170 I CA -1.007 60.280 61.300 -0.022 0.000 1.122 170 I CB 0.582 38.511 38.000 -0.120 0.000 1.013 170 I HN -0.628 7.497 8.210 -0.141 0.000 0.405 171 S N -1.497 114.226 115.700 0.037 0.000 3.394 171 S HA -0.431 4.245 4.470 0.065 -0.167 0.490 171 S C -0.890 173.715 174.600 0.008 0.000 0.702 171 S CA 0.932 59.159 58.200 0.046 0.000 1.358 171 S CB -1.669 61.562 63.200 0.051 0.000 1.128 171 S HN -0.508 7.745 8.310 0.022 0.070 0.775 172 A N 4.416 127.155 122.820 -0.135 0.000 2.486 172 A HA 0.257 4.491 4.320 -0.143 0.000 0.289 172 A C -2.958 174.331 177.584 -0.491 0.000 1.176 172 A CA -1.719 50.124 52.037 -0.323 0.000 0.757 172 A CB 3.633 22.313 19.000 -0.533 0.000 1.337 172 A HN -0.664 7.397 8.150 -0.148 0.000 0.423 173 D N -2.245 117.910 120.400 -0.407 0.000 2.652 173 D HA -0.020 4.577 4.640 -0.071 0.000 0.261 173 D C -0.492 175.655 176.300 -0.256 0.000 1.024 173 D CA 1.780 55.641 54.000 -0.231 0.000 0.958 173 D CB 2.002 42.720 40.800 -0.136 0.000 1.113 173 D HN 0.107 8.251 8.370 -0.376 0.000 0.471 174 R N -4.440 115.829 120.500 -0.385 0.000 2.771 174 R HA 0.715 5.195 4.340 -0.098 -0.199 0.274 174 R C -1.586 174.474 176.300 -0.400 0.000 0.987 174 R CA -2.260 53.675 56.100 -0.276 0.000 0.908 174 R CB 3.920 34.078 30.300 -0.237 0.000 1.213 174 R HN -0.670 7.356 8.270 -0.406 0.000 0.468 175 Y N -0.747 119.557 120.300 0.006 0.000 2.499 175 Y HA 0.265 4.876 4.550 0.102 0.000 0.347 175 Y C -0.978 174.913 175.900 -0.016 0.000 0.987 175 Y CA -0.913 57.237 58.100 0.083 0.000 1.044 175 Y CB 3.711 42.337 38.460 0.277 0.000 1.245 175 Y HN -0.308 8.054 8.280 0.137 0.000 0.461 176 S N -1.010 114.773 115.700 0.138 0.000 2.546 176 S HA 0.434 4.836 4.470 -0.113 0.000 0.274 176 S C -2.081 172.392 174.600 -0.213 0.000 1.121 176 S CA -1.131 57.000 58.200 -0.115 0.000 0.887 176 S CB 2.279 65.344 63.200 -0.226 0.000 1.094 176 S HN 0.026 8.478 8.310 0.237 0.000 0.474 177 L N -0.191 120.840 121.223 -0.319 0.000 2.406 177 L HA 0.882 5.306 4.340 -0.114 -0.152 0.272 177 L C -1.920 174.813 176.870 -0.229 0.000 0.980 177 L CA -0.946 53.783 54.840 -0.185 0.000 0.831 177 L CB 1.626 43.714 42.059 0.048 0.000 1.253 177 L HN -0.335 7.723 8.230 -0.287 0.000 0.406 178 F N -0.163 119.872 119.950 0.141 0.000 2.425 178 F HA 0.327 4.928 4.527 0.123 0.000 0.331 178 F C -1.108 174.765 175.800 0.122 0.000 1.085 178 F CA -2.309 55.767 58.000 0.127 0.000 1.028 178 F CB 1.623 40.697 39.000 0.125 0.000 1.177 178 F HN 0.521 8.970 8.300 0.247 0.000 0.487 179 L N -0.380 121.017 121.223 0.290 0.000 2.330 179 L HA 0.228 4.777 4.340 0.198 -0.090 0.271 179 L C -0.618 176.355 176.870 0.172 0.000 1.013 179 L CA -0.836 54.119 54.840 0.192 0.000 0.816 179 L CB 2.832 44.962 42.059 0.117 0.000 1.287 179 L HN -0.155 8.244 8.230 0.283 0.000 0.435 180 V N 1.974 121.965 119.914 0.128 0.000 2.455 180 V HA -0.066 4.163 4.120 0.181 0.000 0.273 180 V C -0.430 175.551 176.094 -0.188 0.000 1.045 180 V CA 1.262 63.586 62.300 0.039 0.000 0.976 180 V CB -0.346 31.489 31.823 0.020 0.000 0.993 180 V HN 0.135 8.397 8.190 0.120 0.000 0.475 181 C N 9.961 129.020 119.300 -0.401 0.000 2.482 181 C HA 0.358 4.555 4.460 -0.438 0.000 0.317 181 C C -1.947 172.447 174.990 -0.993 0.000 1.197 181 C CA -1.090 57.531 59.018 -0.662 0.000 1.432 181 C CB 2.424 29.695 27.740 -0.783 0.000 2.062 181 C HN 0.406 8.415 8.230 -0.369 0.000 0.471 182 E N 3.962 123.772 120.200 -0.650 0.000 2.367 182 E HA 0.623 4.816 4.350 -0.479 -0.130 0.273 182 E C -1.780 174.726 176.600 -0.156 0.000 0.903 182 E CA -2.042 54.096 56.400 -0.437 0.000 0.764 182 E CB 3.640 33.102 29.700 -0.398 0.000 1.252 182 E HN 0.340 8.425 8.360 -0.460 0.000 0.446 183 D N -0.272 120.135 120.400 0.013 0.000 2.340 183 D HA 0.324 4.993 4.640 0.048 0.000 0.243 183 D C 1.074 177.375 176.300 0.001 0.000 0.988 183 D CA -1.742 52.295 54.000 0.063 0.000 0.959 183 D CB 2.515 43.407 40.800 0.153 0.000 1.226 183 D HN 0.463 8.745 8.370 0.029 0.105 0.509 184 S N 2.406 118.106 115.700 0.001 0.000 2.561 184 S HA 0.005 4.458 4.470 -0.028 0.000 0.225 184 S C 0.152 174.746 174.600 -0.009 0.000 0.977 184 S CA 1.620 59.812 58.200 -0.013 0.000 0.926 184 S CB -0.072 63.121 63.200 -0.011 0.000 0.769 184 S HN 0.355 8.673 8.310 0.013 0.000 0.533 185 S N 0.541 116.243 115.700 0.003 0.000 2.660 185 S HA -0.002 4.466 4.470 -0.004 0.000 0.227 185 S C -1.113 173.486 174.600 -0.001 0.000 0.948 185 S CA 0.322 58.523 58.200 0.001 0.000 0.948 185 S CB 0.048 63.251 63.200 0.005 0.000 0.779 185 S HN -0.779 7.663 8.310 0.015 -0.123 0.487 186 K N -0.874 119.520 120.400 -0.010 0.000 3.898 186 K HA -0.358 3.940 4.320 -0.037 0.000 0.282 186 K C -1.891 174.708 176.600 -0.001 0.000 1.014 186 K CA 1.143 57.419 56.287 -0.018 0.000 0.848 186 K CB -2.792 29.698 32.500 -0.017 0.000 1.469 186 K HN -0.245 7.889 8.250 -0.015 0.107 0.446 187 D N -0.155 120.253 120.400 0.013 0.000 2.861 187 D HA 0.189 4.863 4.640 0.056 0.000 0.216 187 D C -2.691 173.672 176.300 0.106 0.000 1.323 187 D CA 0.176 54.219 54.000 0.072 0.000 0.917 187 D CB 3.598 44.456 40.800 0.096 0.000 1.582 187 D HN -0.519 7.848 8.370 -0.004 0.000 0.576 188 K N 5.080 125.518 120.400 0.063 0.000 2.316 188 K HA 0.605 4.898 4.320 -0.219 -0.105 0.251 188 K C -1.690 175.047 176.600 0.228 0.000 0.934 188 K CA -1.023 55.190 56.287 -0.123 0.000 0.802 188 K CB 2.594 34.697 32.500 -0.661 0.000 1.171 188 K HN 0.094 8.391 8.250 0.078 0.000 0.426 189 F N 0.278 120.243 119.950 0.026 0.000 2.662 189 F HA 0.357 5.113 4.527 0.243 -0.082 0.312 189 F C -3.067 172.875 175.800 0.237 0.000 1.113 189 F CA -1.977 56.120 58.000 0.163 0.000 0.951 189 F CB 2.390 41.437 39.000 0.078 0.000 1.344 189 F HN 0.877 8.676 8.300 -0.655 0.108 0.462 190 L N -1.457 119.988 121.223 0.370 0.000 2.322 190 L HA 0.564 5.209 4.340 0.260 -0.149 0.281 190 L C -0.979 176.073 176.870 0.303 0.000 1.014 190 L CA -0.981 54.026 54.840 0.278 0.000 0.815 190 L CB 2.475 44.612 42.059 0.129 0.000 1.247 190 L HN 0.820 9.180 8.230 0.384 0.101 0.421 191 I N 1.085 121.832 120.570 0.296 0.000 2.497 191 I HA 0.385 4.869 4.170 0.278 -0.147 0.284 191 I C -0.827 175.445 176.117 0.258 0.000 1.060 191 I CA -0.881 60.584 61.300 0.274 0.000 1.071 191 I CB 2.591 40.735 38.000 0.239 0.000 1.216 191 I HN -0.133 8.235 8.210 0.263 0.000 0.442 192 S N 7.344 123.203 115.700 0.265 0.000 2.528 192 S HA 0.087 4.767 4.470 0.120 -0.139 0.277 192 S C -0.317 174.328 174.600 0.075 0.000 1.297 192 S CA 0.415 58.689 58.200 0.123 0.000 1.052 192 S CB 0.734 63.923 63.200 -0.019 0.000 0.917 192 S HN 0.057 8.553 8.310 0.309 0.000 0.492 193 R N 7.075 127.608 120.500 0.054 0.000 2.066 193 R HA -0.045 4.327 4.340 0.052 0.000 0.224 193 R C -0.248 176.077 176.300 0.042 0.000 1.122 193 R CA 1.550 57.677 56.100 0.046 0.000 0.974 193 R CB 0.885 31.210 30.300 0.042 0.000 0.871 193 R HN -0.158 8.140 8.270 0.047 0.000 0.435 194 L N -2.519 118.715 121.223 0.018 0.000 2.295 194 L HA 0.341 4.954 4.340 0.055 -0.240 0.285 194 L C -1.363 175.562 176.870 0.092 0.000 1.035 194 L CA -0.966 53.889 54.840 0.026 0.000 0.806 194 L CB 1.163 43.190 42.059 -0.054 0.000 1.214 194 L HN -0.574 7.649 8.230 -0.010 0.000 0.426 195 F N 3.159 123.080 119.950 -0.048 0.000 2.540 195 F HA 0.414 4.903 4.527 -0.063 0.000 0.317 195 F C -1.791 174.005 175.800 -0.006 0.000 1.104 195 F CA -1.563 56.418 58.000 -0.033 0.000 0.913 195 F CB 3.788 42.785 39.000 -0.004 0.000 1.170 195 F HN 0.784 9.083 8.300 0.191 0.116 0.450 196 D N 4.263 124.320 120.400 -0.570 0.000 4.478 196 D HA -0.250 4.140 4.640 -0.416 0.000 0.238 196 D C -2.190 174.033 176.300 -0.128 0.000 1.056 196 D CA 1.681 55.419 54.000 -0.437 0.000 1.245 196 D CB -0.331 40.149 40.800 -0.534 0.000 0.794 196 D HN 0.383 8.357 8.370 -0.659 0.000 0.394 197 V N 0.937 120.837 119.914 -0.024 0.000 2.459 197 V HA 0.170 4.357 4.120 0.112 0.000 0.295 197 V C -1.649 174.559 176.094 0.190 0.000 1.029 197 V CA -1.930 60.428 62.300 0.097 0.000 0.874 197 V CB 1.068 32.923 31.823 0.053 0.000 0.985 197 V HN -0.378 7.791 8.190 -0.035 0.000 0.438 198 A N 5.115 128.018 122.820 0.137 0.000 2.430 198 A HA 0.606 5.051 4.320 0.208 0.000 0.300 198 A C -1.491 176.042 177.584 -0.086 0.000 1.124 198 A CA -2.423 49.651 52.037 0.062 0.000 0.766 198 A CB 3.232 22.232 19.000 -0.001 0.000 1.328 198 A HN -0.086 8.140 8.150 0.126 0.000 0.424 199 E N 0.565 120.516 120.200 -0.415 0.000 2.081 199 E HA -0.205 4.012 4.350 -0.222 0.000 0.270 199 E C 0.066 176.573 176.600 -0.155 0.000 1.180 199 E CA 0.770 56.968 56.400 -0.337 0.000 0.926 199 E CB -1.690 27.706 29.700 -0.507 0.000 1.035 199 E HN 0.445 8.391 8.360 -0.689 0.000 0.418 200 G N 5.783 114.545 108.800 -0.064 0.000 2.237 200 G HA2 -0.269 3.680 3.960 -0.019 0.000 0.153 200 G HA3 -0.269 3.661 3.960 -0.050 0.000 0.153 200 G C -1.396 173.504 174.900 0.000 0.000 1.039 200 G CA -0.418 44.664 45.100 -0.031 0.000 0.719 200 G HN 0.233 8.504 8.290 -0.032 0.000 0.491 201 S N -0.957 114.777 115.700 0.057 0.000 2.568 201 S HA 0.318 4.790 4.470 0.003 0.000 0.293 201 S C -1.169 173.427 174.600 -0.005 0.000 1.089 201 S CA -0.825 57.403 58.200 0.046 0.000 0.945 201 S CB 2.718 65.962 63.200 0.074 0.000 1.077 201 S HN -0.438 7.938 8.310 0.111 0.000 0.485 202 T N 0.063 114.551 114.554 -0.109 0.000 2.862 202 T HA 0.088 4.272 4.350 -0.277 0.000 0.276 202 T C 1.189 175.657 174.700 -0.387 0.000 0.974 202 T CA -1.248 60.712 62.100 -0.233 0.000 0.966 202 T CB 1.094 69.887 68.868 -0.124 0.000 1.072 202 T HN 0.072 8.271 8.240 -0.069 0.000 0.538 203 L N 1.525 122.502 121.223 -0.410 0.000 2.156 203 L HA -0.058 4.017 4.340 -0.440 0.000 0.208 203 L C 1.043 177.825 176.870 -0.147 0.000 1.095 203 L CA 2.227 56.871 54.840 -0.326 0.000 0.770 203 L CB 0.344 42.271 42.059 -0.221 0.000 0.914 203 L HN 0.241 8.273 8.230 -0.330 0.000 0.439 204 E N -1.568 118.567 120.200 -0.108 0.000 2.160 204 E HA -0.378 3.948 4.350 -0.041 0.000 0.195 204 E C 1.428 178.007 176.600 -0.035 0.000 0.991 204 E CA 2.912 59.279 56.400 -0.055 0.000 0.810 204 E CB -0.230 29.444 29.700 -0.044 0.000 0.742 204 E HN -0.554 7.732 8.360 -0.124 0.000 0.466 205 E N -4.607 115.565 120.200 -0.048 0.000 2.371 205 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 205 E C 0.203 176.807 176.600 0.007 0.000 1.012 205 E CA 1.396 57.786 56.400 -0.017 0.000 0.860 205 E CB 0.188 29.875 29.700 -0.022 0.000 0.811 205 E HN -0.471 7.815 8.360 -0.081 0.026 0.502 206 A N -1.581 121.233 122.820 -0.009 0.000 2.303 206 A HA 0.304 4.831 4.320 0.060 -0.171 0.217 206 A C 0.674 178.290 177.584 0.053 0.000 1.205 206 A CA 0.580 52.637 52.037 0.032 0.000 0.875 206 A CB 1.274 20.293 19.000 0.031 0.000 0.910 206 A HN -0.187 7.738 8.150 -0.055 0.192 0.501 207 S N -1.273 114.441 115.700 0.025 0.000 2.524 207 S HA 0.018 4.510 4.470 0.036 0.000 0.216 207 S C -0.520 174.106 174.600 0.043 0.000 0.987 207 S CA -0.046 58.171 58.200 0.028 0.000 0.909 207 S CB 0.418 63.620 63.200 0.004 0.000 0.781 207 S HN -0.268 7.888 8.310 0.002 0.155 0.521 208 N N 0.762 119.496 118.700 0.056 0.000 2.455 208 N HA 0.038 4.800 4.740 0.038 0.000 0.280 208 N C -0.787 174.778 175.510 0.091 0.000 1.055 208 N CA 0.346 53.431 53.050 0.058 0.000 0.961 208 N CB 0.550 39.066 38.487 0.049 0.000 1.121 208 N HN -0.452 7.915 8.380 0.057 0.047 0.476 209 N N 1.602 120.326 118.700 0.041 0.000 3.107 209 N HA -0.304 4.407 4.740 -0.047 0.000 0.284 209 N C -1.842 173.589 175.510 -0.131 0.000 1.807 209 N CA 0.630 53.670 53.050 -0.016 0.000 1.776 209 N CB 0.343 38.856 38.487 0.043 0.000 0.810 209 N HN 0.283 8.678 8.380 0.024 0.000 0.519 210 C N 1.020 120.191 119.300 -0.215 0.000 2.667 210 C HA 0.346 4.574 4.460 -0.386 0.000 0.323 210 C C -0.874 173.886 174.990 -0.384 0.000 1.214 210 C CA -1.889 56.954 59.018 -0.291 0.000 1.721 210 C CB 2.523 30.220 27.740 -0.072 0.000 2.275 210 C HN 0.267 8.409 8.230 -0.146 0.000 0.491 211 I N -1.668 118.682 120.570 -0.367 0.000 2.392 211 I HA 0.199 4.248 4.170 -0.202 0.000 0.295 211 I C -1.596 174.553 176.117 0.053 0.000 0.985 211 I CA -0.502 60.696 61.300 -0.171 0.000 1.221 211 I CB 0.839 38.802 38.000 -0.062 0.000 1.366 211 I HN 0.129 8.156 8.210 -0.305 0.000 0.467 212 R N 5.112 125.649 120.500 0.062 0.000 2.360 212 R HA 0.451 5.034 4.340 0.180 -0.136 0.318 212 R C -1.000 175.368 176.300 0.112 0.000 0.950 212 R CA -1.005 55.166 56.100 0.118 0.000 0.837 212 R CB 1.089 31.436 30.300 0.079 0.000 1.165 212 R HN 0.331 8.612 8.270 0.018 0.000 0.458 213 L N -0.196 121.111 121.223 0.140 0.000 2.319 213 L HA 0.585 4.957 4.340 0.053 0.000 0.267 213 L C -0.672 176.265 176.870 0.111 0.000 1.011 213 L CA -2.708 52.176 54.840 0.073 0.000 0.818 213 L CB 3.397 45.447 42.059 -0.016 0.000 1.316 213 L HN 0.542 8.789 8.230 0.190 0.097 0.432 214 E N -1.586 118.659 120.200 0.075 0.000 2.371 214 E HA -0.054 4.426 4.350 0.216 0.000 0.257 214 E C -0.858 175.831 176.600 0.148 0.000 1.134 214 E CA -0.005 56.477 56.400 0.135 0.000 0.919 214 E CB 1.001 30.746 29.700 0.075 0.000 1.025 214 E HN 0.188 8.563 8.360 0.025 0.000 0.438 215 W N 1.732 123.046 121.300 0.024 0.000 2.316 215 W HA -0.147 4.487 4.660 -0.043 0.000 0.311 215 W C -1.085 175.414 176.519 -0.032 0.000 1.217 215 W CA 0.792 58.126 57.345 -0.018 0.000 1.199 215 W CB 0.708 30.159 29.460 -0.014 0.000 1.202 215 W HN -0.353 8.052 8.180 0.376 0.000 0.528 216 N N 4.078 122.507 118.700 -0.452 0.000 2.740 216 N HA -0.353 4.244 4.740 -0.359 -0.072 0.248 216 N C -1.448 174.000 175.510 -0.102 0.000 1.062 216 N CA 1.380 54.258 53.050 -0.285 0.000 0.704 216 N CB -0.701 37.679 38.487 -0.179 0.000 0.968 216 N HN 0.255 8.130 8.380 -0.841 0.000 0.547 217 K N -2.567 117.772 120.400 -0.101 0.000 2.418 217 K HA 0.204 4.508 4.320 -0.027 0.000 0.208 217 K C -0.610 175.957 176.600 -0.056 0.000 1.261 217 K CA 0.248 56.504 56.287 -0.051 0.000 0.874 217 K CB 1.478 33.957 32.500 -0.034 0.000 1.451 217 K HN -0.119 8.034 8.250 -0.163 0.000 0.466 218 G N -2.436 106.311 108.800 -0.089 0.000 2.531 218 G HA2 0.167 4.105 3.960 -0.035 0.000 0.253 218 G HA3 0.167 4.070 3.960 -0.095 0.000 0.253 218 G C 0.592 175.457 174.900 -0.059 0.000 1.439 218 G CA -0.752 44.306 45.100 -0.070 0.000 1.056 218 G HN -0.438 7.779 8.290 -0.121 0.000 0.555 219 I N -3.553 116.982 120.570 -0.059 0.000 2.439 219 I HA -0.153 3.993 4.170 -0.039 0.000 0.251 219 I C 1.446 177.509 176.117 -0.091 0.000 1.139 219 I CA 2.537 63.800 61.300 -0.061 0.000 1.438 219 I CB 0.175 38.136 38.000 -0.066 0.000 1.085 219 I HN -0.031 8.147 8.210 -0.053 0.000 0.427 220 V N -3.968 115.843 119.914 -0.173 0.000 2.871 220 V HA -0.222 3.804 4.120 -0.158 0.000 0.256 220 V C 1.005 176.915 176.094 -0.306 0.000 1.082 220 V CA 2.251 64.404 62.300 -0.245 0.000 1.105 220 V CB 0.108 31.660 31.823 -0.452 0.000 0.713 220 V HN -0.394 7.680 8.190 -0.193 0.000 0.473 221 G N -0.159 108.460 108.800 -0.302 0.000 2.443 221 G HA2 -0.364 3.183 3.960 -0.688 0.000 0.219 221 G HA3 -0.364 3.508 3.960 -0.345 -0.118 0.219 221 G C 0.452 175.155 174.900 -0.328 0.000 1.131 221 G CA 1.439 46.283 45.100 -0.425 0.000 0.775 221 G HN 0.079 8.079 8.290 -0.234 0.150 0.547 222 H N 1.895 120.851 119.070 -0.190 0.000 2.372 222 H HA -0.154 4.406 4.556 0.008 0.000 0.301 222 H C 2.111 177.469 175.328 0.049 0.000 1.065 222 H CA 3.178 59.207 56.048 -0.031 0.000 1.364 222 H CB 0.727 30.486 29.762 -0.005 0.000 1.406 222 H HN -0.790 7.463 8.280 0.004 0.029 0.521 223 V N -3.732 116.228 119.914 0.077 0.000 2.719 223 V HA -0.274 3.932 4.120 0.144 0.000 0.252 223 V C 1.424 177.490 176.094 -0.046 0.000 1.065 223 V CA 2.661 64.990 62.300 0.049 0.000 1.086 223 V CB -0.254 31.569 31.823 0.001 0.000 0.700 223 V HN -0.756 7.449 8.190 0.025 0.000 0.467 224 A N -0.759 121.911 122.820 -0.250 0.000 2.015 224 A HA -0.203 3.981 4.320 -0.227 0.000 0.219 224 A C 0.701 178.048 177.584 -0.395 0.000 1.163 224 A CA 2.092 53.855 52.037 -0.456 0.000 0.646 224 A CB -0.523 17.861 19.000 -1.027 0.000 0.806 224 A HN 0.046 7.925 8.150 -0.289 0.098 0.448 225 A N -2.341 120.245 122.820 -0.391 0.000 1.898 225 A HA -0.064 4.207 4.320 -0.082 0.000 0.214 225 A C 1.049 178.446 177.584 -0.312 0.000 1.183 225 A CA 1.953 53.801 52.037 -0.315 0.000 0.622 225 A CB 0.162 18.860 19.000 -0.503 0.000 0.824 225 A HN -0.526 7.368 8.150 -0.380 0.028 0.444 226 F N -2.867 117.031 119.950 -0.087 0.000 2.243 226 F HA -0.014 4.499 4.527 -0.023 0.000 0.287 226 F C 1.126 176.920 175.800 -0.010 0.000 1.067 226 F CA 1.070 59.046 58.000 -0.041 0.000 1.304 226 F CB 1.522 40.491 39.000 -0.051 0.000 1.087 226 F HN -0.812 7.554 8.300 0.111 0.000 0.513 227 G N -0.999 107.908 108.800 0.179 0.000 2.526 227 G HA2 -0.350 3.729 3.960 0.076 0.000 0.225 227 G HA3 -0.350 3.667 3.960 0.095 0.000 0.225 227 G C -2.004 172.947 174.900 0.085 0.000 1.120 227 G CA -0.239 44.923 45.100 0.103 0.000 0.904 227 G HN -0.224 8.094 8.290 0.196 0.090 0.498 228 E N -0.982 119.263 120.200 0.074 0.000 2.408 228 E HA 0.361 4.729 4.350 0.029 0.000 0.275 228 E C -3.014 173.591 176.600 0.008 0.000 0.935 228 E CA -3.515 52.905 56.400 0.034 0.000 0.775 228 E CB 2.951 32.660 29.700 0.016 0.000 1.277 228 E HN -0.749 7.664 8.360 0.089 0.000 0.455 229 P HA 0.018 4.544 4.420 -0.045 -0.132 0.275 229 P C -1.409 175.857 177.300 -0.058 0.000 1.276 229 P CA -0.167 62.911 63.100 -0.037 0.000 0.782 229 P CB 0.210 31.894 31.700 -0.027 0.000 0.851 230 L N 6.468 127.645 121.223 -0.077 0.000 2.323 230 L HA 0.339 4.632 4.340 -0.079 0.000 0.265 230 L C -2.233 174.564 176.870 -0.121 0.000 1.012 230 L CA -1.636 53.152 54.840 -0.086 0.000 0.820 230 L CB 4.989 47.006 42.059 -0.070 0.000 1.334 230 L HN 0.720 8.806 8.230 -0.078 0.097 0.427 231 N N 0.560 119.199 118.700 -0.102 0.000 2.361 231 N HA 0.191 4.839 4.740 -0.153 0.000 0.302 231 N C -1.274 174.197 175.510 -0.064 0.000 1.074 231 N CA -0.377 52.618 53.050 -0.091 0.000 0.850 231 N CB 1.665 40.137 38.487 -0.025 0.000 1.228 231 N HN 0.027 8.355 8.380 -0.086 0.000 0.491 232 I N 2.352 122.897 120.570 -0.041 0.000 2.436 232 I HA 0.183 4.322 4.170 -0.052 0.000 0.289 232 I C -0.529 175.599 176.117 0.019 0.000 1.010 232 I CA -2.999 58.281 61.300 -0.033 0.000 1.098 232 I CB 1.573 39.539 38.000 -0.056 0.000 1.266 232 I HN 0.251 8.434 8.210 -0.045 0.000 0.434 233 K N 6.032 126.430 120.400 -0.003 0.000 2.296 233 K HA -0.144 4.194 4.320 0.029 0.000 0.200 233 K C -1.303 175.287 176.600 -0.017 0.000 1.048 233 K CA 1.736 58.024 56.287 0.000 0.000 0.966 233 K CB 0.659 33.148 32.500 -0.019 0.000 0.754 233 K HN 0.670 8.903 8.250 -0.027 0.000 0.466 234 D N -6.266 114.110 120.400 -0.040 0.000 2.192 234 D HA 0.089 4.707 4.640 -0.037 0.000 0.200 234 D C -1.394 174.837 176.300 -0.115 0.000 1.281 234 D CA -0.347 53.615 54.000 -0.063 0.000 0.895 234 D CB 1.261 42.016 40.800 -0.074 0.000 1.643 234 D HN -0.812 7.501 8.370 -0.046 0.029 0.510 235 A N 1.416 124.157 122.820 -0.132 0.000 1.832 235 A HA -0.183 4.047 4.320 -0.150 0.000 0.214 235 A C 1.212 178.515 177.584 -0.467 0.000 1.204 235 A CA 2.184 54.087 52.037 -0.222 0.000 0.606 235 A CB 0.379 19.226 19.000 -0.255 0.000 0.849 235 A HN 0.299 8.401 8.150 -0.080 0.000 0.445 236 Y N -3.753 116.296 120.300 -0.419 0.000 2.556 236 Y HA -0.309 3.486 4.550 -1.257 0.000 0.290 236 Y C 0.530 175.724 175.900 -1.178 0.000 1.149 236 Y CA 2.915 60.503 58.100 -0.852 0.000 1.329 236 Y CB -0.321 37.951 38.460 -0.313 0.000 0.975 236 Y HN 0.223 8.369 8.280 -0.223 0.000 0.561 237 E N -4.663 115.193 120.200 -0.573 0.000 2.693 237 E HA 0.106 4.220 4.350 -0.394 0.000 0.214 237 E C -1.370 175.072 176.600 -0.263 0.000 0.990 237 E CA -0.460 55.717 56.400 -0.370 0.000 1.047 237 E CB 0.240 29.831 29.700 -0.182 0.000 1.039 237 E HN -0.168 7.875 8.360 -0.405 0.074 0.475 238 D N 0.425 120.641 120.400 -0.307 0.000 2.229 238 D HA 0.309 4.911 4.640 -0.063 0.000 0.249 238 D C -0.750 175.609 176.300 0.098 0.000 1.027 238 D CA -2.513 51.439 54.000 -0.079 0.000 0.923 238 D CB 2.244 43.010 40.800 -0.057 0.000 1.174 238 D HN -0.375 7.494 8.370 -0.556 0.168 0.443 239 P HA -0.063 4.453 4.420 0.159 0.000 0.226 239 P C -0.360 177.029 177.300 0.147 0.000 1.153 239 P CA 0.850 64.026 63.100 0.127 0.000 0.777 239 P CB 0.394 32.132 31.700 0.063 0.000 0.794 240 R N -0.705 119.880 120.500 0.140 0.000 2.860 240 R HA 0.285 4.672 4.340 0.079 0.000 0.282 240 R C -2.162 174.231 176.300 0.155 0.000 1.408 240 R CA -0.781 55.382 56.100 0.105 0.000 1.636 240 R CB -0.246 30.089 30.300 0.059 0.000 1.187 240 R HN -0.141 8.150 8.270 0.117 0.049 0.611 241 F N -1.232 118.695 119.950 -0.038 0.000 2.629 241 F HA 0.244 4.719 4.527 -0.086 0.000 0.316 241 F C -2.059 173.719 175.800 -0.036 0.000 1.081 241 F CA -2.429 55.533 58.000 -0.063 0.000 0.954 241 F CB 2.401 41.350 39.000 -0.086 0.000 1.337 241 F HN -0.666 7.761 8.300 0.212 0.000 0.474 242 N N 0.781 119.283 118.700 -0.330 0.000 2.437 242 N HA 0.128 4.593 4.740 -0.459 0.000 0.259 242 N C -0.134 175.133 175.510 -0.404 0.000 0.983 242 N CA -0.704 52.118 53.050 -0.380 0.000 0.937 242 N CB 0.953 39.362 38.487 -0.130 0.000 1.122 242 N HN 0.227 8.585 8.380 -0.036 0.000 0.499 243 A N 4.843 127.332 122.820 -0.552 0.000 2.278 243 A HA -0.078 4.353 4.320 0.185 0.000 0.212 243 A C 0.072 177.680 177.584 0.040 0.000 1.213 243 A CA 1.046 52.987 52.037 -0.159 0.000 0.840 243 A CB 0.198 19.078 19.000 -0.199 0.000 0.866 243 A HN 0.544 8.338 8.150 -0.593 0.000 0.489 244 E N -2.615 117.591 120.200 0.010 0.000 2.158 244 E HA -0.269 4.105 4.350 0.041 0.000 0.191 244 E C 1.437 178.103 176.600 0.110 0.000 0.982 244 E CA 1.936 58.363 56.400 0.045 0.000 0.823 244 E CB -0.695 29.012 29.700 0.011 0.000 0.766 244 E HN -0.010 8.241 8.360 -0.050 0.078 0.468 245 V N 0.223 120.244 119.914 0.177 0.000 2.488 245 V HA -0.401 3.833 4.120 0.189 0.000 0.246 245 V C 1.452 177.743 176.094 0.329 0.000 1.046 245 V CA 3.774 66.229 62.300 0.258 0.000 1.053 245 V CB 0.014 32.036 31.823 0.333 0.000 0.679 245 V HN -0.648 7.641 8.190 0.165 0.000 0.458 246 D N -2.069 118.572 120.400 0.403 0.000 2.263 246 D HA -0.296 4.489 4.640 0.242 0.000 0.208 246 D C 1.538 177.935 176.300 0.163 0.000 0.971 246 D CA 2.873 57.054 54.000 0.302 0.000 0.867 246 D CB 0.071 41.092 40.800 0.369 0.000 0.929 246 D HN 0.219 8.848 8.370 0.432 0.000 0.492 247 Q N -3.390 116.501 119.800 0.152 0.000 2.049 247 Q HA -0.224 4.168 4.340 0.086 0.000 0.198 247 Q C 2.048 178.107 176.000 0.098 0.000 0.971 247 Q CA 2.548 58.412 55.803 0.101 0.000 0.833 247 Q CB 0.128 28.913 28.738 0.079 0.000 0.896 247 Q HN -0.133 8.092 8.270 0.171 0.147 0.434 248 I N -8.489 112.154 120.570 0.121 0.000 2.703 248 I HA 0.002 4.230 4.170 0.097 0.000 0.259 248 I C 1.448 177.669 176.117 0.174 0.000 1.151 248 I CA 1.529 62.904 61.300 0.125 0.000 1.470 248 I CB 0.409 38.470 38.000 0.102 0.000 1.112 248 I HN -0.825 7.467 8.210 0.136 0.000 0.437 249 T N -3.521 111.166 114.554 0.222 0.000 3.054 249 T HA 0.024 4.514 4.350 0.234 0.000 0.259 249 T C 1.425 176.217 174.700 0.154 0.000 1.092 249 T CA 0.419 62.658 62.100 0.232 0.000 1.121 249 T CB 0.832 69.891 68.868 0.320 0.000 0.912 249 T HN 0.148 8.526 8.240 0.231 0.000 0.489 250 G N 3.333 112.197 108.800 0.107 0.000 2.361 250 G HA2 -0.434 3.638 3.960 0.021 0.000 0.294 250 G HA3 -0.434 3.562 3.960 0.060 0.000 0.294 250 G C -1.500 173.430 174.900 0.049 0.000 1.004 250 G CA 0.757 45.889 45.100 0.053 0.000 0.870 250 G HN -0.336 7.930 8.290 0.118 0.095 0.510 251 Y N -0.640 119.558 120.300 -0.170 0.000 2.425 251 Y HA 0.132 4.586 4.550 -0.160 0.000 0.344 251 Y C -2.111 173.469 175.900 -0.533 0.000 0.969 251 Y CA -1.464 56.501 58.100 -0.224 0.000 1.052 251 Y CB 2.944 41.340 38.460 -0.106 0.000 1.215 251 Y HN -0.923 7.339 8.280 0.014 0.026 0.451 252 K N 6.880 126.707 120.400 -0.955 0.000 2.394 252 K HA 0.248 3.909 4.320 -1.099 0.000 0.260 252 K C -1.350 174.790 176.600 -0.767 0.000 0.967 252 K CA -1.273 54.515 56.287 -0.830 0.000 0.855 252 K CB 1.553 33.772 32.500 -0.469 0.000 1.101 252 K HN -0.059 7.633 8.250 -0.929 0.000 0.433 253 T N 3.196 117.575 114.554 -0.292 0.000 2.909 253 T HA 0.038 4.223 4.350 -0.276 0.000 0.289 253 T C 0.621 175.301 174.700 -0.034 0.000 1.005 253 T CA -1.021 61.025 62.100 -0.091 0.000 1.084 253 T CB 1.785 70.792 68.868 0.231 0.000 0.975 253 T HN 0.197 8.502 8.240 0.109 0.000 0.509 254 Q N 4.870 124.647 119.800 -0.039 0.000 2.302 254 Q HA 0.057 4.365 4.340 -0.053 0.000 0.202 254 Q C -0.458 175.540 176.000 -0.004 0.000 0.936 254 Q CA 1.168 56.949 55.803 -0.038 0.000 0.886 254 Q CB 0.991 29.697 28.738 -0.053 0.000 0.986 254 Q HN 0.474 8.725 8.270 -0.032 0.000 0.487 255 S N -2.416 113.313 115.700 0.047 0.000 2.543 255 S HA 0.217 4.736 4.470 0.081 0.000 0.273 255 S C -2.295 172.416 174.600 0.184 0.000 1.152 255 S CA -0.043 58.223 58.200 0.111 0.000 0.910 255 S CB 3.721 66.975 63.200 0.091 0.000 1.105 255 S HN -0.744 7.604 8.310 0.063 0.000 0.465 256 I N 2.666 123.325 120.570 0.149 0.000 2.619 256 I HA 0.425 4.759 4.170 0.077 -0.117 0.292 256 I C -3.056 173.010 176.117 -0.084 0.000 1.100 256 I CA -1.810 59.522 61.300 0.054 0.000 1.043 256 I CB 4.499 42.513 38.000 0.023 0.000 1.239 256 I HN 0.190 8.473 8.210 0.122 0.000 0.420 257 L N 6.731 127.778 121.223 -0.295 0.000 2.264 257 L HA 0.317 4.366 4.340 -0.486 0.000 0.289 257 L C -1.814 174.848 176.870 -0.347 0.000 1.044 257 L CA -1.480 53.038 54.840 -0.537 0.000 0.807 257 L CB 1.326 42.721 42.059 -1.108 0.000 1.192 257 L HN -0.251 7.821 8.230 -0.263 0.000 0.425 258 C N 7.138 126.288 119.300 -0.249 0.000 2.239 258 C HA 0.149 4.550 4.460 -0.098 0.000 0.325 258 C C -1.605 173.308 174.990 -0.129 0.000 1.231 258 C CA -0.574 58.360 59.018 -0.140 0.000 1.652 258 C CB 0.138 27.820 27.740 -0.097 0.000 2.284 258 C HN 0.448 8.526 8.230 -0.253 0.000 0.499 259 M N 3.357 122.908 119.600 -0.081 0.000 2.213 259 M HA 0.610 5.069 4.480 -0.036 0.000 0.286 259 M C -3.011 173.314 176.300 0.041 0.000 1.008 259 M CA -3.279 52.001 55.300 -0.033 0.000 0.937 259 M CB 1.921 34.492 32.600 -0.048 0.000 1.600 259 M HN 0.458 8.719 8.290 -0.048 0.000 0.450 260 P HA 0.185 4.658 4.420 0.088 0.000 0.277 260 P C -1.532 175.818 177.300 0.083 0.000 1.240 260 P CA -0.826 62.315 63.100 0.069 0.000 0.798 260 P CB 1.111 32.841 31.700 0.050 0.000 0.979 261 I N 1.671 122.306 120.570 0.107 0.000 2.330 261 I HA 0.215 4.432 4.170 0.079 0.000 0.289 261 I C -1.213 174.946 176.117 0.070 0.000 1.001 261 I CA -0.602 60.757 61.300 0.097 0.000 1.193 261 I CB 0.302 38.384 38.000 0.137 0.000 1.345 261 I HN 0.593 8.765 8.210 0.127 0.114 0.461 262 K N 6.522 126.936 120.400 0.024 0.000 2.444 262 K HA 0.403 4.773 4.320 0.026 -0.035 0.252 262 K C -1.666 174.900 176.600 -0.058 0.000 0.993 262 K CA -1.784 54.502 56.287 -0.001 0.000 0.847 262 K CB 2.927 35.423 32.500 -0.005 0.000 1.340 262 K HN 0.054 8.307 8.250 0.006 0.000 0.446 263 N N 0.099 118.770 118.700 -0.048 0.000 2.477 263 N HA 0.371 5.047 4.740 -0.107 0.000 0.284 263 N C -0.877 174.571 175.510 -0.104 0.000 1.182 263 N CA -0.878 52.133 53.050 -0.066 0.000 0.949 263 N CB 3.355 41.849 38.487 0.011 0.000 1.204 263 N HN 0.179 8.550 8.380 -0.016 0.000 0.526 264 H N 0.267 119.317 119.070 -0.034 0.000 3.091 264 H HA -0.093 4.438 4.556 -0.041 0.000 0.289 264 H C 0.217 175.531 175.328 -0.023 0.000 0.995 264 H CA 2.361 58.384 56.048 -0.041 0.000 1.461 264 H CB -0.081 29.643 29.762 -0.063 0.000 1.510 264 H HN 0.378 8.702 8.280 0.074 0.000 0.546 265 R N 3.783 124.324 120.500 0.068 0.000 1.843 265 R HA -0.200 4.166 4.340 0.044 0.000 0.442 265 R C -0.773 175.539 176.300 0.020 0.000 0.326 265 R CA 0.304 56.429 56.100 0.042 0.000 1.368 265 R CB -0.230 30.092 30.300 0.037 0.000 1.984 265 R HN 0.534 8.828 8.270 0.041 0.000 0.251 266 E N -3.673 116.531 120.200 0.006 0.000 3.413 266 E HA -0.414 3.932 4.350 -0.006 0.000 0.300 266 E C -2.033 174.574 176.600 0.012 0.000 0.891 266 E CA 1.729 58.132 56.400 0.005 0.000 1.050 266 E CB -0.323 29.386 29.700 0.015 0.000 1.534 266 E HN 0.011 8.366 8.360 -0.009 0.000 0.436 267 E N -0.763 119.443 120.200 0.009 0.000 2.167 267 E HA 0.175 4.536 4.350 0.019 0.000 0.284 267 E C -0.905 175.708 176.600 0.021 0.000 1.016 267 E CA -1.083 55.327 56.400 0.016 0.000 0.817 267 E CB 0.949 30.657 29.700 0.014 0.000 1.080 267 E HN -0.563 7.746 8.360 0.005 0.053 0.397 268 V N 4.687 124.625 119.914 0.040 0.000 2.834 268 V HA -0.212 3.940 4.120 0.054 0.000 0.301 268 V C -0.053 176.080 176.094 0.066 0.000 1.066 268 V CA 0.777 63.115 62.300 0.064 0.000 1.052 268 V CB 0.444 32.331 31.823 0.106 0.000 1.021 268 V HN 0.542 8.757 8.190 0.042 0.000 0.480 269 V N -1.896 118.067 119.914 0.082 0.000 3.229 269 V HA 0.500 4.655 4.120 0.057 0.000 0.239 269 V C -0.789 175.376 176.094 0.118 0.000 1.390 269 V CA -0.648 61.699 62.300 0.078 0.000 1.231 269 V CB 1.977 33.838 31.823 0.063 0.000 1.025 269 V HN 0.583 8.826 8.190 0.090 0.000 0.461 270 G N -1.158 107.730 108.800 0.148 0.000 2.682 270 G HA2 0.668 4.754 3.960 0.228 0.000 0.303 270 G HA3 0.668 4.817 3.960 0.197 -0.070 0.303 270 G C -3.212 171.813 174.900 0.208 0.000 1.341 270 G CA -0.042 45.178 45.100 0.199 0.000 0.784 270 G HN -0.298 8.070 8.290 0.129 0.000 0.497 271 V N -2.063 118.024 119.914 0.287 0.000 2.789 271 V HA 0.236 4.545 4.120 0.189 -0.076 0.311 271 V C -2.621 173.731 176.094 0.429 0.000 1.073 271 V CA -1.323 61.148 62.300 0.285 0.000 0.921 271 V CB 3.765 35.680 31.823 0.153 0.000 1.009 271 V HN 0.803 9.095 8.190 0.368 0.119 0.426 272 A N 4.382 127.384 122.820 0.303 0.000 2.318 272 A HA 0.696 5.341 4.320 0.316 -0.135 0.317 272 A C -2.013 175.732 177.584 0.268 0.000 1.159 272 A CA -2.046 50.170 52.037 0.299 0.000 0.799 272 A CB 2.796 21.945 19.000 0.249 0.000 1.194 272 A HN 0.766 9.044 8.150 0.213 0.000 0.479 273 Q N 2.383 122.370 119.800 0.311 0.000 2.315 273 Q HA 0.805 5.377 4.340 0.086 -0.180 0.273 273 Q C -1.934 174.173 176.000 0.179 0.000 1.053 273 Q CA -0.986 54.948 55.803 0.220 0.000 0.817 273 Q CB 4.933 33.874 28.738 0.337 0.000 1.326 273 Q HN -0.193 8.256 8.270 0.298 0.000 0.423 274 A N 3.802 126.665 122.820 0.071 0.000 2.335 274 A HA 0.695 5.113 4.320 -0.007 -0.102 0.304 274 A C -2.308 175.255 177.584 -0.037 0.000 1.118 274 A CA -1.552 50.485 52.037 -0.000 0.000 0.757 274 A CB 3.007 22.037 19.000 0.050 0.000 1.188 274 A HN 0.040 8.170 8.150 -0.032 0.000 0.460 275 I N 0.611 121.172 120.570 -0.015 0.000 2.304 275 I HA 0.423 4.662 4.170 0.115 0.000 0.291 275 I C -1.765 174.393 176.117 0.067 0.000 1.018 275 I CA -2.141 59.219 61.300 0.101 0.000 1.260 275 I CB -0.333 37.831 38.000 0.275 0.000 1.390 275 I HN -0.419 7.762 8.210 -0.049 0.000 0.475 276 N N 4.695 123.465 118.700 0.116 0.000 2.533 276 N HA 0.198 4.991 4.740 0.088 0.000 0.289 276 N C -1.537 174.054 175.510 0.134 0.000 1.103 276 N CA -0.832 52.276 53.050 0.096 0.000 0.877 276 N CB 2.292 40.795 38.487 0.026 0.000 1.419 276 N HN -0.312 8.157 8.380 0.147 0.000 0.517 277 K N 4.704 125.206 120.400 0.171 0.000 2.363 277 K HA -0.141 4.210 4.320 0.051 0.000 0.289 277 K C -0.942 175.681 176.600 0.038 0.000 1.063 277 K CA 0.680 57.020 56.287 0.089 0.000 0.967 277 K CB 0.043 32.596 32.500 0.089 0.000 0.987 277 K HN -0.223 8.186 8.250 0.265 0.000 0.473 278 K N 4.017 124.413 120.400 -0.007 0.000 2.426 278 K HA 0.199 4.508 4.320 -0.018 0.000 0.251 278 K C -1.193 175.370 176.600 -0.062 0.000 0.941 278 K CA -1.370 54.894 56.287 -0.038 0.000 0.808 278 K CB 2.994 35.452 32.500 -0.070 0.000 1.265 278 K HN 0.049 8.289 8.250 -0.017 0.000 0.432 279 S N 0.784 116.451 115.700 -0.055 0.000 2.525 279 S HA 0.072 4.505 4.470 -0.060 0.000 0.290 279 S C -0.299 174.260 174.600 -0.068 0.000 1.152 279 S CA -0.019 58.147 58.200 -0.056 0.000 1.072 279 S CB 0.661 63.838 63.200 -0.039 0.000 1.027 279 S HN 0.064 8.348 8.310 -0.043 0.000 0.500 280 G N 2.061 110.819 108.800 -0.070 0.000 2.404 280 G HA2 -0.078 3.848 3.960 -0.057 0.000 0.298 280 G HA3 -0.078 3.828 3.960 -0.090 0.000 0.298 280 G C -2.276 172.585 174.900 -0.064 0.000 1.577 280 G CA -0.179 44.878 45.100 -0.071 0.000 0.847 280 G HN 0.022 8.273 8.290 -0.065 0.000 0.598 281 N N 0.194 118.863 118.700 -0.052 0.000 2.405 281 N HA 0.313 5.026 4.740 -0.046 0.000 0.299 281 N C 0.042 175.526 175.510 -0.043 0.000 1.075 281 N CA -0.488 52.536 53.050 -0.044 0.000 0.884 281 N CB 1.014 39.481 38.487 -0.034 0.000 1.194 281 N HN 0.144 8.495 8.380 -0.049 0.000 0.491 282 G N 3.456 112.233 108.800 -0.040 0.000 2.955 282 G HA2 -0.186 3.757 3.960 -0.028 0.000 0.230 282 G HA3 -0.186 3.754 3.960 -0.033 0.000 0.230 282 G C -0.273 174.604 174.900 -0.037 0.000 1.587 282 G CA -0.524 44.555 45.100 -0.034 0.000 1.216 282 G HN 0.387 8.653 8.290 -0.039 0.000 0.527 283 G N -0.087 108.689 108.800 -0.041 0.000 2.568 283 G HA2 0.404 4.347 3.960 -0.028 0.000 0.293 283 G HA3 0.404 4.350 3.960 -0.023 0.000 0.293 283 G C -1.159 173.699 174.900 -0.071 0.000 1.347 283 G CA -0.516 44.562 45.100 -0.037 0.000 1.039 283 G HN 0.145 8.410 8.290 -0.041 0.000 0.523 284 T N -0.985 113.537 114.554 -0.052 0.000 2.980 284 T HA -0.003 4.239 4.350 -0.181 0.000 0.239 284 T C -0.747 173.776 174.700 -0.295 0.000 1.011 284 T CA 0.825 62.857 62.100 -0.113 0.000 1.171 284 T CB 1.155 70.049 68.868 0.044 0.000 0.873 284 T HN -0.088 8.149 8.240 -0.006 0.000 0.431 285 F N -0.864 119.079 119.950 -0.011 0.000 2.629 285 F HA 0.183 4.718 4.527 0.013 0.000 0.316 285 F C -1.148 174.657 175.800 0.009 0.000 1.081 285 F CA -0.856 57.146 58.000 0.003 0.000 0.954 285 F CB 2.664 41.662 39.000 -0.003 0.000 1.337 285 F HN -0.704 7.692 8.300 0.160 0.000 0.474 286 T N 1.713 116.421 114.554 0.257 0.000 2.936 286 T HA 0.188 4.602 4.350 0.105 0.000 0.282 286 T C 0.264 175.047 174.700 0.139 0.000 1.003 286 T CA -1.376 60.813 62.100 0.148 0.000 1.005 286 T CB 1.541 70.476 68.868 0.112 0.000 1.097 286 T HN -0.009 8.446 8.240 0.359 0.000 0.532 287 E N 0.988 121.243 120.200 0.091 0.000 2.285 287 E HA -0.254 4.297 4.350 0.068 -0.160 0.194 287 E C 1.931 178.578 176.600 0.079 0.000 0.997 287 E CA 2.032 58.475 56.400 0.072 0.000 0.845 287 E CB 0.249 29.978 29.700 0.049 0.000 0.782 287 E HN 0.306 8.712 8.360 0.075 0.000 0.491 288 K N -1.491 118.961 120.400 0.088 0.000 2.228 288 K HA -0.126 4.239 4.320 0.075 0.000 0.202 288 K C 1.402 178.071 176.600 0.115 0.000 1.051 288 K CA 2.092 58.431 56.287 0.087 0.000 0.960 288 K CB -0.278 32.266 32.500 0.074 0.000 0.743 288 K HN -0.091 8.177 8.250 0.089 0.035 0.458 289 D N -3.215 117.279 120.400 0.157 0.000 2.277 289 D HA -0.128 4.624 4.640 0.186 0.000 0.208 289 D C 1.474 177.922 176.300 0.246 0.000 0.962 289 D CA 2.703 56.834 54.000 0.219 0.000 0.865 289 D CB 0.027 41.027 40.800 0.334 0.000 0.939 289 D HN 0.013 8.450 8.370 0.159 0.028 0.510 290 E N -1.413 118.881 120.200 0.156 0.000 2.216 290 E HA -0.291 4.120 4.350 0.102 0.000 0.192 290 E C 1.475 178.162 176.600 0.146 0.000 0.988 290 E CA 2.474 58.941 56.400 0.112 0.000 0.834 290 E CB -0.138 29.582 29.700 0.033 0.000 0.772 290 E HN -0.323 8.082 8.360 0.131 0.034 0.479 291 K N -1.566 118.911 120.400 0.128 0.000 2.228 291 K HA -0.152 4.229 4.320 0.102 0.000 0.202 291 K C 1.881 178.563 176.600 0.136 0.000 1.051 291 K CA 2.415 58.769 56.287 0.113 0.000 0.960 291 K CB -0.200 32.350 32.500 0.084 0.000 0.743 291 K HN -0.440 7.854 8.250 0.120 0.028 0.458 292 D N -1.147 119.340 120.400 0.145 0.000 2.317 292 D HA -0.126 4.613 4.640 0.165 0.000 0.211 292 D C 1.158 177.513 176.300 0.091 0.000 0.966 292 D CA 3.048 57.121 54.000 0.123 0.000 0.876 292 D CB 0.290 41.111 40.800 0.036 0.000 0.927 292 D HN -0.379 8.054 8.370 0.152 0.028 0.519 293 F N -0.828 119.163 119.950 0.068 0.000 2.262 293 F HA -0.113 4.416 4.527 0.003 0.000 0.292 293 F C 0.660 176.496 175.800 0.059 0.000 1.081 293 F CA 2.846 60.863 58.000 0.029 0.000 1.355 293 F CB 0.580 39.561 39.000 -0.031 0.000 1.069 293 F HN -0.912 7.537 8.300 0.321 0.044 0.506 294 A N -2.012 120.953 122.820 0.243 0.000 2.016 294 A HA -0.208 4.197 4.320 0.141 0.000 0.217 294 A C 1.576 179.239 177.584 0.131 0.000 1.162 294 A CA 2.434 54.560 52.037 0.149 0.000 0.662 294 A CB -0.598 18.460 19.000 0.096 0.000 0.812 294 A HN -0.448 7.847 8.150 0.242 0.000 0.450 295 E N -1.494 118.800 120.200 0.156 0.000 2.152 295 E HA -0.284 4.156 4.350 0.151 0.000 0.192 295 E C 2.332 179.042 176.600 0.182 0.000 0.983 295 E CA 2.528 59.022 56.400 0.156 0.000 0.818 295 E CB -0.015 29.750 29.700 0.108 0.000 0.758 295 E HN -0.538 7.897 8.360 0.172 0.028 0.467 296 Y N -1.562 118.770 120.300 0.053 0.000 2.337 296 Y HA -0.241 4.305 4.550 -0.007 0.000 0.293 296 Y C 1.992 177.901 175.900 0.015 0.000 1.123 296 Y CA 3.506 61.593 58.100 -0.022 0.000 1.201 296 Y CB 0.316 38.658 38.460 -0.196 0.000 1.011 296 Y HN -0.675 7.788 8.280 0.306 0.000 0.545 297 L N -2.299 119.019 121.223 0.159 0.000 2.240 297 L HA -0.288 4.097 4.340 0.076 0.000 0.211 297 L C 1.837 178.757 176.870 0.083 0.000 1.106 297 L CA 1.795 56.695 54.840 0.100 0.000 0.793 297 L CB -0.745 41.370 42.059 0.094 0.000 0.927 297 L HN -0.606 7.729 8.230 0.175 0.000 0.446 298 A N -0.095 122.762 122.820 0.063 0.000 1.940 298 A HA -0.235 3.978 4.320 -0.178 0.000 0.219 298 A C 1.348 178.865 177.584 -0.111 0.000 1.176 298 A CA 2.751 54.725 52.037 -0.106 0.000 0.631 298 A CB -0.532 18.357 19.000 -0.186 0.000 0.814 298 A HN -0.487 7.704 8.150 0.112 0.026 0.446 299 F N -4.734 115.224 119.950 0.012 0.000 2.219 299 F HA -0.075 4.497 4.527 0.075 0.000 0.294 299 F C 1.796 177.617 175.800 0.035 0.000 1.086 299 F CA 2.785 60.801 58.000 0.026 0.000 1.330 299 F CB 0.220 39.195 39.000 -0.041 0.000 1.047 299 F HN -0.714 7.841 8.300 0.426 0.000 0.495 300 C N 0.478 119.913 119.300 0.224 0.000 2.464 300 C HA -0.182 4.379 4.460 0.169 0.000 0.278 300 C C 1.757 176.834 174.990 0.145 0.000 1.375 300 C CA 0.517 59.637 59.018 0.170 0.000 1.761 300 C CB -0.739 27.094 27.740 0.155 0.000 1.944 300 C HN -0.509 7.865 8.230 0.240 0.000 0.509 301 G N -0.995 107.872 108.800 0.112 0.000 2.475 301 G HA2 -0.288 3.737 3.960 0.108 0.000 0.220 301 G HA3 -0.288 3.750 3.960 0.043 -0.051 0.220 301 G C -0.374 174.571 174.900 0.075 0.000 1.125 301 G CA 1.007 46.157 45.100 0.083 0.000 0.755 301 G HN 0.008 8.223 8.290 0.105 0.139 0.565 302 E N 0.000 120.247 120.200 0.078 0.000 2.725 302 E HA 0.000 4.602 4.350 0.065 -0.213 0.291 302 E CA 0.000 56.445 56.400 0.076 0.000 0.976 302 E CB 0.000 29.751 29.700 0.084 0.000 0.812 302 E HN 0.000 8.382 8.360 0.084 0.028 0.440