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 3h8q_1_B DATA FIRST_RESID 163 DATA SEQUENCE REELRRHLVG LIERSRVVIF SKSYCPHSTR VKELFSSLGV ECNVLELDQV DATA SEQUENCE DDGARVQEVL SEITNQKTVP NIFVNKVHVG GCDQTFQAYQ SGLLQKLLQE DATA SEQUENCE DLAYDA 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 163 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 163 R C 0.000 176.281 176.300 -0.032 0.000 0.893 163 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 163 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 164 E N 0.688 120.865 120.200 -0.039 0.000 2.106 164 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 164 E C 1.531 178.075 176.600 -0.092 0.000 0.984 164 E CA 1.741 58.107 56.400 -0.056 0.000 0.806 164 E CB -0.214 29.456 29.700 -0.049 0.000 0.750 164 E HN 0.864 9.224 8.360 -0.000 0.000 0.458 165 E N -0.612 119.528 120.200 -0.100 0.000 2.107 165 E HA -0.008 4.342 4.350 -0.001 0.000 0.191 165 E C 2.132 178.593 176.600 -0.232 0.000 0.982 165 E CA 0.826 57.106 56.400 -0.199 0.000 0.809 165 E CB -0.033 29.591 29.700 -0.126 0.000 0.756 165 E HN 0.383 8.743 8.360 -0.000 0.000 0.459 166 L N 1.375 122.569 121.223 -0.048 0.000 1.994 166 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 166 L C 2.155 179.020 176.870 -0.009 0.000 1.071 166 L CA 1.742 56.606 54.840 0.039 0.000 0.745 166 L CB -0.309 41.773 42.059 0.039 0.000 0.892 166 L HN -0.078 8.152 8.230 -0.000 0.000 0.431 167 R N -0.782 119.690 120.500 -0.047 0.000 2.112 167 R HA -0.256 4.084 4.340 -0.001 0.000 0.242 167 R C 2.531 178.788 176.300 -0.070 0.000 1.137 167 R CA 2.199 58.264 56.100 -0.059 0.000 0.944 167 R CB -0.439 29.824 30.300 -0.062 0.000 0.857 167 R HN 0.371 8.641 8.270 -0.000 0.000 0.435 168 R N -0.347 120.083 120.500 -0.117 0.000 2.081 168 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 168 R C 1.871 178.111 176.300 -0.099 0.000 1.131 168 R CA 1.919 57.934 56.100 -0.141 0.000 0.960 168 R CB -0.167 30.002 30.300 -0.218 0.000 0.856 168 R HN 0.489 8.759 8.270 -0.000 0.000 0.436 169 H N -0.405 118.653 119.070 -0.020 0.000 2.395 169 H HA -0.034 4.521 4.556 -0.001 0.000 0.299 169 H C 2.096 177.420 175.328 -0.006 0.000 1.070 169 H CA 1.325 57.366 56.048 -0.012 0.000 1.356 169 H CB 0.139 29.899 29.762 -0.003 0.000 1.401 169 H HN 0.144 8.424 8.280 -0.000 0.000 0.524 170 L N -0.169 121.119 121.223 0.108 0.000 2.056 170 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 170 L C 2.308 179.180 176.870 0.004 0.000 1.078 170 L CA 0.665 55.547 54.840 0.070 0.000 0.749 170 L CB -0.227 41.822 42.059 -0.016 0.000 0.901 170 L HN 0.166 8.396 8.230 -0.000 0.000 0.433 171 V N 0.076 119.965 119.914 -0.042 0.000 2.343 171 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 171 V C 2.596 178.659 176.094 -0.052 0.000 1.051 171 V CA 2.009 64.262 62.300 -0.077 0.000 1.036 171 V CB -1.230 30.552 31.823 -0.069 0.000 0.654 171 V HN 0.580 8.770 8.190 -0.000 0.000 0.451 172 G N -0.193 108.600 108.800 -0.012 0.000 2.418 172 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.217 172 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.217 172 G C 1.564 176.458 174.900 -0.010 0.000 1.158 172 G CA 1.068 46.168 45.100 0.000 0.000 0.771 172 G HN 0.413 8.703 8.290 -0.000 0.000 0.545 173 L N 0.948 122.172 121.223 0.002 0.000 2.013 173 L HA -0.035 4.305 4.340 -0.001 0.000 0.212 173 L C 2.698 179.527 176.870 -0.068 0.000 1.073 173 L CA 1.462 56.286 54.840 -0.027 0.000 0.753 173 L CB -0.537 41.523 42.059 0.002 0.000 0.890 173 L HN 0.301 8.531 8.230 -0.000 0.000 0.432 174 I N -0.866 119.651 120.570 -0.090 0.000 2.252 174 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 174 I C 2.378 178.440 176.117 -0.092 0.000 1.102 174 I CA 1.269 62.469 61.300 -0.166 0.000 1.385 174 I CB -0.359 37.402 38.000 -0.399 0.000 1.064 174 I HN 0.343 8.553 8.210 -0.000 0.000 0.414 175 E N 0.658 120.816 120.200 -0.070 0.000 2.110 175 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 175 E C 2.479 179.063 176.600 -0.026 0.000 0.988 175 E CA 1.364 57.743 56.400 -0.036 0.000 0.804 175 E CB -0.120 29.562 29.700 -0.029 0.000 0.745 175 E HN 0.505 8.865 8.360 -0.000 0.000 0.458 176 R N 0.822 121.302 120.500 -0.034 0.000 2.300 176 R HA 0.156 4.496 4.340 -0.001 0.000 0.199 176 R C 0.997 177.273 176.300 -0.040 0.000 0.920 176 R CA 0.338 56.419 56.100 -0.031 0.000 1.046 176 R CB 0.029 30.311 30.300 -0.030 0.000 0.984 176 R HN -0.088 8.182 8.270 -0.000 0.000 0.493 177 S N -0.145 115.526 115.700 -0.048 0.000 2.451 177 S HA 0.352 4.822 4.470 -0.001 0.000 0.301 177 S C 0.652 175.223 174.600 -0.049 0.000 1.116 177 S CA -0.769 57.392 58.200 -0.065 0.000 1.093 177 S CB 1.888 65.029 63.200 -0.098 0.000 1.017 177 S HN 0.539 8.849 8.310 -0.000 0.000 0.482 178 R N 2.297 122.762 120.500 -0.058 0.000 2.073 178 R HA -0.001 4.339 4.340 -0.001 0.000 0.234 178 R C -0.200 176.049 176.300 -0.084 0.000 1.134 178 R CA 1.286 57.355 56.100 -0.052 0.000 0.952 178 R CB 0.042 30.311 30.300 -0.053 0.000 0.850 178 R HN 0.507 8.777 8.270 -0.000 0.000 0.433 179 V N 0.948 120.764 119.914 -0.162 0.000 2.623 179 V HA 0.367 4.487 4.120 -0.001 0.000 0.304 179 V C -1.043 174.905 176.094 -0.244 0.000 1.054 179 V CA -0.838 61.301 62.300 -0.269 0.000 0.882 179 V CB 1.753 33.215 31.823 -0.602 0.000 1.002 179 V HN -0.026 8.164 8.190 -0.000 0.000 0.424 180 V N 6.809 126.622 119.914 -0.169 0.000 2.540 180 V HA 0.666 4.786 4.120 -0.001 0.000 0.302 180 V C -0.826 175.147 176.094 -0.202 0.000 1.035 180 V CA -0.398 61.754 62.300 -0.246 0.000 0.873 180 V CB 1.787 33.422 31.823 -0.313 0.000 0.992 180 V HN 0.768 8.958 8.190 -0.000 0.000 0.428 181 I N 7.180 127.580 120.570 -0.283 0.000 2.382 181 I HA 0.422 4.591 4.170 -0.001 0.000 0.286 181 I C -1.005 174.979 176.117 -0.221 0.000 1.002 181 I CA -0.285 60.939 61.300 -0.126 0.000 1.135 181 I CB 1.504 39.469 38.000 -0.058 0.000 1.288 181 I HN 0.460 8.670 8.210 -0.000 0.000 0.448 182 F N 4.907 124.909 119.950 0.087 0.000 2.421 182 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 182 F C 0.819 176.644 175.800 0.042 0.000 1.115 182 F CA 0.140 58.178 58.000 0.063 0.000 1.160 182 F CB 1.179 40.235 39.000 0.094 0.000 1.123 182 F HN 0.410 8.710 8.300 -0.000 0.000 0.508 183 S N 3.417 119.203 115.700 0.142 0.000 2.704 183 S HA 0.734 5.203 4.470 -0.001 0.000 0.296 183 S C -1.167 173.426 174.600 -0.012 0.000 1.138 183 S CA -0.861 57.370 58.200 0.050 0.000 0.875 183 S CB 1.514 64.719 63.200 0.009 0.000 1.151 183 S HN 0.578 8.888 8.310 -0.000 0.000 0.500 184 K N 0.987 121.317 120.400 -0.117 0.000 2.378 184 K HA 0.453 4.773 4.320 -0.001 0.000 0.252 184 K C 0.525 176.928 176.600 -0.328 0.000 0.931 184 K CA -0.605 55.513 56.287 -0.281 0.000 0.794 184 K CB 1.748 33.928 32.500 -0.534 0.000 1.181 184 K HN 0.495 8.745 8.250 -0.000 0.000 0.425 185 S N 0.948 116.525 115.700 -0.205 0.000 2.402 185 S HA -0.198 4.272 4.470 -0.001 0.000 0.233 185 S C 1.355 175.943 174.600 -0.020 0.000 1.030 185 S CA 1.615 59.783 58.200 -0.054 0.000 1.003 185 S CB -0.227 63.009 63.200 0.059 0.000 0.813 185 S HN 0.666 8.976 8.310 -0.000 0.000 0.477 186 Y N -1.279 119.047 120.300 0.044 0.000 2.458 186 Y HA 0.504 5.054 4.550 -0.000 0.000 0.256 186 Y C 0.786 176.716 175.900 0.050 0.000 1.159 186 Y CA -1.422 56.702 58.100 0.040 0.000 1.261 186 Y CB -0.966 37.515 38.460 0.035 0.000 1.119 186 Y HN 0.171 8.451 8.280 -0.000 0.000 0.524 187 C N 5.929 125.099 119.300 -0.216 0.000 2.482 187 C HA 0.312 4.771 4.460 -0.001 0.000 0.378 187 C C -0.689 174.325 174.990 0.040 0.000 1.284 187 C CA -1.813 57.171 59.018 -0.055 0.000 1.826 187 C CB 0.636 28.282 27.740 -0.156 0.000 2.473 187 C HN 0.435 8.665 8.230 -0.000 0.000 0.562 188 P HA -0.060 4.360 4.420 -0.000 0.000 0.227 188 P C 1.198 178.468 177.300 -0.049 0.000 1.161 188 P CA 1.385 64.482 63.100 -0.004 0.000 0.788 188 P CB -0.109 31.562 31.700 -0.049 0.000 0.822 189 H N 0.194 119.283 119.070 0.032 0.000 2.321 189 H HA -0.021 4.535 4.556 -0.001 0.000 0.300 189 H C 2.117 177.486 175.328 0.069 0.000 1.087 189 H CA 1.647 57.724 56.048 0.048 0.000 1.319 189 H CB -0.638 29.153 29.762 0.047 0.000 1.379 189 H HN 0.137 8.417 8.280 -0.000 0.000 0.501 190 S N 0.255 116.055 115.700 0.167 0.000 2.353 190 S HA -0.152 4.317 4.470 -0.001 0.000 0.222 190 S C 2.311 176.964 174.600 0.088 0.000 1.035 190 S CA 1.838 60.100 58.200 0.103 0.000 1.025 190 S CB -0.475 62.744 63.200 0.032 0.000 0.902 190 S HN 0.465 8.775 8.310 -0.000 0.000 0.440 191 T N 1.581 116.171 114.554 0.059 0.000 2.720 191 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 191 T C 1.944 176.684 174.700 0.067 0.000 1.037 191 T CA 1.622 63.752 62.100 0.049 0.000 1.144 191 T CB -0.239 68.647 68.868 0.030 0.000 0.864 191 T HN 0.184 8.424 8.240 -0.000 0.000 0.444 192 R N 0.832 121.378 120.500 0.077 0.000 2.075 192 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 192 R C 2.211 178.640 176.300 0.215 0.000 1.126 192 R CA 1.039 57.210 56.100 0.118 0.000 0.963 192 R CB -0.924 29.411 30.300 0.058 0.000 0.858 192 R HN 0.280 8.550 8.270 -0.000 0.000 0.435 193 V N 0.986 121.028 119.914 0.212 0.000 2.427 193 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 193 V C 2.010 178.190 176.094 0.143 0.000 1.051 193 V CA 1.977 64.362 62.300 0.142 0.000 1.048 193 V CB -0.423 31.515 31.823 0.192 0.000 0.666 193 V HN 0.328 8.518 8.190 -0.000 0.000 0.456 194 K N 0.109 120.605 120.400 0.160 0.000 2.063 194 K HA -0.223 4.097 4.320 -0.001 0.000 0.208 194 K C 2.155 178.817 176.600 0.104 0.000 1.048 194 K CA 1.863 58.241 56.287 0.152 0.000 0.928 194 K CB -0.210 32.340 32.500 0.084 0.000 0.713 194 K HN 0.557 8.807 8.250 -0.000 0.000 0.442 195 E N 0.728 120.967 120.200 0.065 0.000 2.072 195 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 195 E C 1.971 178.554 176.600 -0.028 0.000 0.985 195 E CA 0.765 57.185 56.400 0.032 0.000 0.801 195 E CB -0.085 29.642 29.700 0.044 0.000 0.750 195 E HN 0.102 8.462 8.360 -0.000 0.000 0.452 196 L N 0.364 121.526 121.223 -0.103 0.000 1.990 196 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 196 L C 1.944 178.563 176.870 -0.418 0.000 1.072 196 L CA 1.807 56.422 54.840 -0.375 0.000 0.755 196 L CB -0.543 41.040 42.059 -0.794 0.000 0.889 196 L HN 0.031 8.261 8.230 -0.000 0.000 0.432 197 F N -0.725 119.108 119.950 -0.195 0.000 2.186 197 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 197 F C 2.962 178.696 175.800 -0.110 0.000 1.090 197 F CA 1.552 59.456 58.000 -0.161 0.000 1.307 197 F CB -1.129 37.798 39.000 -0.121 0.000 1.019 197 F HN 0.224 8.524 8.300 -0.000 0.000 0.489 198 S N -0.575 115.177 115.700 0.087 0.000 2.368 198 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 198 S C 2.357 176.959 174.600 0.003 0.000 1.030 198 S CA 1.790 60.014 58.200 0.041 0.000 0.999 198 S CB -0.518 62.702 63.200 0.032 0.000 0.844 198 S HN 0.320 8.630 8.310 -0.000 0.000 0.459 199 S N 1.584 117.263 115.700 -0.035 0.000 2.370 199 S HA -0.002 4.468 4.470 -0.001 0.000 0.226 199 S C 1.606 176.179 174.600 -0.045 0.000 1.033 199 S CA 1.373 59.547 58.200 -0.043 0.000 1.011 199 S CB -0.480 62.678 63.200 -0.070 0.000 0.852 199 S HN 0.521 8.831 8.310 -0.000 0.000 0.457 200 L N 0.980 122.154 121.223 -0.082 0.000 2.610 200 L HA 0.153 4.493 4.340 -0.001 0.000 0.232 200 L C 1.570 178.446 176.870 0.009 0.000 1.149 200 L CA 0.273 55.084 54.840 -0.049 0.000 0.872 200 L CB -0.881 41.117 42.059 -0.102 0.000 0.992 200 L HN 0.496 8.726 8.230 -0.000 0.000 0.447 201 G N 0.639 109.449 108.800 0.016 0.000 2.221 201 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.265 201 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.265 201 G C 0.016 174.938 174.900 0.036 0.000 1.041 201 G CA 0.163 45.278 45.100 0.024 0.000 0.807 201 G HN 0.159 8.449 8.290 -0.000 0.000 0.502 202 V N 0.032 119.987 119.914 0.068 0.000 2.370 202 V HA 0.500 4.620 4.120 -0.001 0.000 0.283 202 V C 0.462 176.570 176.094 0.022 0.000 1.023 202 V CA -0.899 61.443 62.300 0.070 0.000 0.857 202 V CB 1.740 33.667 31.823 0.172 0.000 0.985 202 V HN 0.411 8.601 8.190 -0.000 0.000 0.443 203 E N 3.136 123.322 120.200 -0.023 0.000 2.316 203 E HA 0.338 4.687 4.350 -0.001 0.000 0.275 203 E C -0.864 175.663 176.600 -0.122 0.000 1.029 203 E CA 0.086 56.453 56.400 -0.055 0.000 0.871 203 E CB 0.634 30.307 29.700 -0.045 0.000 1.022 203 E HN 0.781 9.141 8.360 -0.000 0.000 0.418 204 C N 4.376 123.590 119.300 -0.143 0.000 2.561 204 C HA 0.481 4.941 4.460 -0.001 0.000 0.319 204 C C -0.582 174.307 174.990 -0.170 0.000 1.198 204 C CA -1.222 57.663 59.018 -0.221 0.000 1.665 204 C CB 1.155 28.724 27.740 -0.285 0.000 2.258 204 C HN 0.691 8.921 8.230 -0.000 0.000 0.493 205 N N 1.379 119.964 118.700 -0.191 0.000 2.422 205 N HA 0.440 5.180 4.740 -0.001 0.000 0.264 205 N C -0.759 174.619 175.510 -0.221 0.000 1.063 205 N CA -0.047 52.894 53.050 -0.181 0.000 0.959 205 N CB 1.224 39.601 38.487 -0.183 0.000 1.087 205 N HN 0.433 8.813 8.380 -0.000 0.000 0.483 206 V N 2.949 122.758 119.914 -0.176 0.000 2.417 206 V HA 0.351 4.471 4.120 -0.001 0.000 0.291 206 V C -0.248 175.749 176.094 -0.162 0.000 1.024 206 V CA -0.870 61.327 62.300 -0.171 0.000 0.861 206 V CB 1.710 33.472 31.823 -0.100 0.000 0.985 206 V HN 0.398 8.588 8.190 -0.000 0.000 0.436 207 L N 4.855 125.957 121.223 -0.202 0.000 2.294 207 L HA 0.559 4.899 4.340 -0.001 0.000 0.283 207 L C 0.072 176.939 176.870 -0.005 0.000 1.015 207 L CA 0.001 54.782 54.840 -0.098 0.000 0.831 207 L CB 1.273 43.273 42.059 -0.098 0.000 1.217 207 L HN 0.564 8.794 8.230 -0.000 0.000 0.420 208 E N 6.208 126.410 120.200 0.003 0.000 2.052 208 E HA 0.124 4.473 4.350 -0.001 0.000 0.283 208 E C 0.937 177.562 176.600 0.043 0.000 1.071 208 E CA -0.094 56.315 56.400 0.015 0.000 0.851 208 E CB 1.242 30.944 29.700 0.004 0.000 1.066 208 E HN 0.711 9.071 8.360 -0.000 0.000 0.396 209 L N 2.025 123.285 121.223 0.062 0.000 2.201 209 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 209 L C 1.895 178.806 176.870 0.067 0.000 1.105 209 L CA 1.082 55.967 54.840 0.076 0.000 0.775 209 L CB -0.200 41.911 42.059 0.086 0.000 0.913 209 L HN 0.437 8.667 8.230 -0.000 0.000 0.440 210 D N -0.731 119.709 120.400 0.067 0.000 2.347 210 D HA -0.189 4.451 4.640 -0.001 0.000 0.215 210 D C 1.565 177.914 176.300 0.083 0.000 0.976 210 D CA 0.752 54.815 54.000 0.105 0.000 0.884 210 D CB 0.051 40.961 40.800 0.184 0.000 0.915 210 D HN 0.457 8.827 8.370 -0.000 0.000 0.526 211 Q N 0.321 120.156 119.800 0.059 0.000 2.246 211 Q HA 0.149 4.488 4.340 -0.001 0.000 0.222 211 Q C 0.577 176.598 176.000 0.034 0.000 0.851 211 Q CA -0.153 55.676 55.803 0.045 0.000 0.945 211 Q CB 1.876 30.635 28.738 0.035 0.000 1.122 211 Q HN 0.278 8.548 8.270 -0.000 0.000 0.508 212 V N -2.077 117.860 119.914 0.038 0.000 2.644 212 V HA 0.525 4.644 4.120 -0.001 0.000 0.295 212 V C -0.156 175.956 176.094 0.031 0.000 1.053 212 V CA -0.487 61.831 62.300 0.031 0.000 0.987 212 V CB 0.746 32.591 31.823 0.037 0.000 1.006 212 V HN 0.182 8.372 8.190 -0.000 0.000 0.472 213 D N 1.958 122.371 120.400 0.023 0.000 2.417 213 D HA 0.333 4.973 4.640 -0.001 0.000 0.250 213 D C 0.493 176.808 176.300 0.025 0.000 1.166 213 D CA 0.532 54.545 54.000 0.022 0.000 0.881 213 D CB 0.206 41.015 40.800 0.015 0.000 1.164 213 D HN 1.297 9.667 8.370 -0.000 0.000 0.467 214 D N 0.653 121.068 120.400 0.025 0.000 2.775 214 D HA -0.104 4.535 4.640 -0.001 0.000 0.235 214 D C 1.680 177.998 176.300 0.030 0.000 1.120 214 D CA 1.376 55.391 54.000 0.025 0.000 0.708 214 D CB -1.284 39.529 40.800 0.022 0.000 1.084 214 D HN 0.691 9.061 8.370 -0.000 0.000 0.434 215 G N -0.183 108.639 108.800 0.036 0.000 2.470 215 G HA2 0.008 3.967 3.960 -0.001 0.000 0.220 215 G HA3 0.008 3.967 3.960 -0.001 0.000 0.220 215 G C 1.662 176.584 174.900 0.037 0.000 1.121 215 G CA 1.297 46.423 45.100 0.044 0.000 0.766 215 G HN 0.586 8.876 8.290 -0.000 0.000 0.553 216 A N 0.876 123.715 122.820 0.032 0.000 1.873 216 A HA 0.025 4.345 4.320 -0.001 0.000 0.215 216 A C 2.342 179.935 177.584 0.014 0.000 1.186 216 A CA 1.889 53.941 52.037 0.025 0.000 0.616 216 A CB -0.385 18.629 19.000 0.023 0.000 0.823 216 A HN 0.290 8.440 8.150 -0.000 0.000 0.442 217 R N -0.452 120.056 120.500 0.013 0.000 2.120 217 R HA -0.064 4.276 4.340 -0.001 0.000 0.234 217 R C 1.843 178.142 176.300 -0.001 0.000 1.123 217 R CA 1.582 57.685 56.100 0.006 0.000 0.975 217 R CB -0.625 29.680 30.300 0.009 0.000 0.866 217 R HN 0.326 8.596 8.270 -0.000 0.000 0.446 218 V N 0.041 119.959 119.914 0.007 0.000 2.358 218 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 218 V C 2.306 178.380 176.094 -0.034 0.000 1.047 218 V CA 2.016 64.315 62.300 -0.002 0.000 1.035 218 V CB -0.523 31.318 31.823 0.030 0.000 0.658 218 V HN 0.413 8.603 8.190 -0.000 0.000 0.452 219 Q N -0.088 119.702 119.800 -0.017 0.000 2.119 219 Q HA -0.251 4.089 4.340 -0.001 0.000 0.201 219 Q C 2.308 178.281 176.000 -0.044 0.000 0.972 219 Q CA 1.996 57.780 55.803 -0.031 0.000 0.847 219 Q CB -0.082 28.657 28.738 0.001 0.000 0.903 219 Q HN 0.750 9.020 8.270 -0.000 0.000 0.433 220 E N -0.847 119.336 120.200 -0.028 0.000 2.038 220 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 220 E C 1.862 178.434 176.600 -0.047 0.000 1.000 220 E CA 1.661 58.044 56.400 -0.029 0.000 0.803 220 E CB 0.044 29.734 29.700 -0.017 0.000 0.750 220 E HN 0.236 8.596 8.360 -0.000 0.000 0.448 221 V N 1.003 120.886 119.914 -0.053 0.000 2.427 221 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 221 V C 2.363 178.393 176.094 -0.107 0.000 1.051 221 V CA 1.349 63.608 62.300 -0.067 0.000 1.048 221 V CB -0.386 31.403 31.823 -0.056 0.000 0.666 221 V HN 0.340 8.530 8.190 -0.000 0.000 0.456 222 L N 0.072 121.205 121.223 -0.149 0.000 2.083 222 L HA -0.115 4.225 4.340 -0.001 0.000 0.209 222 L C 2.462 179.233 176.870 -0.165 0.000 1.083 222 L CA 2.011 56.709 54.840 -0.235 0.000 0.752 222 L CB -0.571 41.276 42.059 -0.353 0.000 0.899 222 L HN 0.275 8.505 8.230 -0.000 0.000 0.433 223 S N -0.630 115.006 115.700 -0.107 0.000 2.423 223 S HA -0.105 4.364 4.470 -0.001 0.000 0.231 223 S C 1.736 176.297 174.600 -0.065 0.000 1.014 223 S CA 0.881 59.037 58.200 -0.073 0.000 0.965 223 S CB -0.260 62.913 63.200 -0.045 0.000 0.785 223 S HN 0.494 8.804 8.310 -0.000 0.000 0.495 224 E N 1.446 121.607 120.200 -0.065 0.000 2.047 224 E HA -0.039 4.311 4.350 -0.001 0.000 0.191 224 E C 2.070 178.635 176.600 -0.058 0.000 0.987 224 E CA 0.789 57.158 56.400 -0.052 0.000 0.799 224 E CB -0.439 29.232 29.700 -0.048 0.000 0.752 224 E HN 0.497 8.857 8.360 -0.000 0.000 0.449 225 I N 1.214 121.737 120.570 -0.079 0.000 2.142 225 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 225 I C 2.523 178.597 176.117 -0.072 0.000 1.078 225 I CA 1.949 63.204 61.300 -0.076 0.000 1.343 225 I CB -0.432 37.502 38.000 -0.111 0.000 1.046 225 I HN 0.172 8.382 8.210 -0.000 0.000 0.405 226 T N -3.412 111.073 114.554 -0.116 0.000 3.044 226 T HA 0.128 4.477 4.350 -0.001 0.000 0.250 226 T C 0.781 175.393 174.700 -0.146 0.000 1.081 226 T CA 0.101 62.067 62.100 -0.224 0.000 1.040 226 T CB -0.129 68.507 68.868 -0.385 0.000 0.962 226 T HN 0.252 8.492 8.240 -0.000 0.000 0.506 227 N N 1.336 119.993 118.700 -0.072 0.000 2.714 227 N HA -0.169 4.570 4.740 -0.001 0.000 0.250 227 N C -0.348 175.159 175.510 -0.006 0.000 1.117 227 N CA 1.099 54.133 53.050 -0.027 0.000 0.719 227 N CB -1.329 37.155 38.487 -0.005 0.000 1.081 227 N HN 0.845 9.225 8.380 -0.000 0.000 0.557 228 Q N -0.160 119.628 119.800 -0.020 0.000 2.337 228 Q HA 0.321 4.660 4.340 -0.001 0.000 0.270 228 Q C 0.096 176.095 176.000 -0.002 0.000 1.043 228 Q CA -0.719 55.096 55.803 0.019 0.000 0.794 228 Q CB 1.113 29.901 28.738 0.083 0.000 1.281 228 Q HN 0.159 8.429 8.270 -0.000 0.000 0.446 229 K N 0.896 121.300 120.400 0.005 0.000 2.352 229 K HA 0.107 4.427 4.320 -0.001 0.000 0.194 229 K C 0.424 177.028 176.600 0.007 0.000 1.038 229 K CA 0.642 56.929 56.287 -0.000 0.000 1.023 229 K CB 0.630 33.131 32.500 0.001 0.000 0.840 229 K HN 0.701 8.951 8.250 -0.000 0.000 0.519 230 T N -0.532 114.030 114.554 0.013 0.000 2.927 230 T HA 0.472 4.822 4.350 -0.001 0.000 0.281 230 T C 0.161 174.879 174.700 0.031 0.000 0.998 230 T CA -0.966 61.140 62.100 0.011 0.000 1.019 230 T CB 1.665 70.524 68.868 -0.014 0.000 1.061 230 T HN -0.060 8.180 8.240 -0.000 0.000 0.518 231 V N -1.325 118.606 119.914 0.029 0.000 2.769 231 V HA 0.817 4.937 4.120 -0.001 0.000 0.312 231 V C -2.656 173.457 176.094 0.031 0.000 1.058 231 V CA -2.633 59.701 62.300 0.055 0.000 0.952 231 V CB 1.149 33.007 31.823 0.057 0.000 1.019 231 V HN 0.916 9.106 8.190 -0.000 0.000 0.445 232 P HA 0.309 4.729 4.420 -0.000 0.000 0.274 232 P C -1.180 176.209 177.300 0.148 0.000 1.246 232 P CA -0.178 62.994 63.100 0.120 0.000 0.795 232 P CB 0.664 32.445 31.700 0.135 0.000 1.006 233 N N 1.088 119.928 118.700 0.234 0.000 2.533 233 N HA 0.357 5.096 4.740 -0.001 0.000 0.289 233 N C -1.623 174.122 175.510 0.392 0.000 1.103 233 N CA -0.423 52.803 53.050 0.294 0.000 0.877 233 N CB 0.295 38.967 38.487 0.307 0.000 1.419 233 N HN 0.126 8.506 8.380 -0.000 0.000 0.517 234 I N 3.541 124.238 120.570 0.212 0.000 2.404 234 I HA 0.481 4.651 4.170 -0.001 0.000 0.293 234 I C -0.558 175.580 176.117 0.035 0.000 0.992 234 I CA -0.324 61.079 61.300 0.172 0.000 1.149 234 I CB 0.914 38.990 38.000 0.127 0.000 1.315 234 I HN 0.320 8.530 8.210 -0.000 0.000 0.446 235 F N 4.952 124.999 119.950 0.161 0.000 2.495 235 F HA 0.674 5.200 4.527 -0.001 0.000 0.327 235 F C -0.252 175.563 175.800 0.026 0.000 1.103 235 F CA -0.890 57.192 58.000 0.135 0.000 0.949 235 F CB 1.876 40.975 39.000 0.164 0.000 1.142 235 F HN -0.017 8.283 8.300 -0.000 0.000 0.457 236 V N 3.520 123.544 119.914 0.182 0.000 2.407 236 V HA 0.291 4.410 4.120 -0.001 0.000 0.291 236 V C -0.289 175.873 176.094 0.114 0.000 1.018 236 V CA -1.217 61.143 62.300 0.101 0.000 0.842 236 V CB 1.288 33.164 31.823 0.090 0.000 0.996 236 V HN 0.854 9.044 8.190 -0.000 0.000 0.426 237 N N 4.281 123.030 118.700 0.082 0.000 2.727 237 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 237 N C 0.686 176.257 175.510 0.102 0.000 1.048 237 N CA 1.291 54.383 53.050 0.069 0.000 0.714 237 N CB -0.697 37.821 38.487 0.052 0.000 0.959 237 N HN 1.028 9.408 8.380 -0.000 0.000 0.544 238 K N -4.305 116.186 120.400 0.151 0.000 3.553 238 K HA -0.203 4.116 4.320 -0.001 0.000 0.303 238 K C -0.413 176.379 176.600 0.320 0.000 1.327 238 K CA 1.222 57.622 56.287 0.189 0.000 0.983 238 K CB -1.335 31.223 32.500 0.097 0.000 1.275 238 K HN 0.161 8.411 8.250 -0.000 0.000 0.453 239 V N 1.981 122.077 119.914 0.303 0.000 2.398 239 V HA 0.142 4.262 4.120 -0.001 0.000 0.286 239 V C 0.402 176.592 176.094 0.160 0.000 1.026 239 V CA -0.705 61.730 62.300 0.226 0.000 0.868 239 V CB 1.371 33.260 31.823 0.109 0.000 0.982 239 V HN 0.205 8.395 8.190 -0.000 0.000 0.443 240 H N 3.973 122.964 119.070 -0.132 0.000 2.955 240 H HA 0.177 4.732 4.556 -0.001 0.000 0.290 240 H C 0.320 175.431 175.328 -0.361 0.000 1.047 240 H CA -0.230 55.383 56.048 -0.724 0.000 1.484 240 H CB 1.484 30.906 29.762 -0.567 0.000 1.501 240 H HN 0.503 8.783 8.280 -0.000 0.000 0.521 241 V N 4.793 124.376 119.914 -0.553 0.000 2.685 241 V HA 0.148 4.268 4.120 -0.001 0.000 0.244 241 V C 1.504 177.273 176.094 -0.541 0.000 1.054 241 V CA 1.241 63.315 62.300 -0.376 0.000 1.076 241 V CB -0.042 31.695 31.823 -0.144 0.000 0.725 241 V HN 1.154 9.344 8.190 -0.000 0.000 0.467 242 G N -0.876 107.497 108.800 -0.713 0.000 2.301 242 G HA2 0.168 4.128 3.960 -0.001 0.000 0.194 242 G HA3 0.168 4.128 3.960 -0.001 0.000 0.194 242 G C 0.173 174.995 174.900 -0.129 0.000 1.266 242 G CA -0.230 44.553 45.100 -0.528 0.000 1.210 242 G HN 0.739 9.029 8.290 -0.000 0.000 0.524 243 G N -1.515 107.257 108.800 -0.047 0.000 2.509 243 G HA2 0.467 4.427 3.960 -0.001 0.000 0.269 243 G HA3 0.467 4.427 3.960 -0.001 0.000 0.269 243 G C 1.456 176.399 174.900 0.072 0.000 1.416 243 G CA 1.149 46.266 45.100 0.027 0.000 1.052 243 G HN 1.654 9.944 8.290 -0.000 0.000 0.542 244 C N -0.829 118.549 119.300 0.130 0.000 2.436 244 C HA -0.045 4.415 4.460 -0.001 0.000 0.277 244 C C 2.529 177.694 174.990 0.292 0.000 1.241 244 C CA 1.812 60.981 59.018 0.252 0.000 1.721 244 C CB -1.111 26.842 27.740 0.356 0.000 2.043 244 C HN 0.662 8.892 8.230 -0.000 0.000 0.472 245 D N -0.057 120.461 120.400 0.197 0.000 2.104 245 D HA -0.162 4.478 4.640 -0.001 0.000 0.194 245 D C 2.303 178.689 176.300 0.143 0.000 0.994 245 D CA 1.497 55.597 54.000 0.166 0.000 0.830 245 D CB -0.637 40.216 40.800 0.089 0.000 0.959 245 D HN 0.684 9.054 8.370 -0.000 0.000 0.452 246 Q N -0.214 119.630 119.800 0.074 0.000 2.167 246 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 246 Q C 2.122 178.134 176.000 0.020 0.000 0.970 246 Q CA 1.279 57.095 55.803 0.022 0.000 0.855 246 Q CB -0.030 28.681 28.738 -0.045 0.000 0.911 246 Q HN 0.212 8.482 8.270 -0.000 0.000 0.438 247 T N 0.304 114.874 114.554 0.027 0.000 2.777 247 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 247 T C 1.274 175.897 174.700 -0.130 0.000 1.040 247 T CA 1.023 63.088 62.100 -0.058 0.000 1.141 247 T CB -0.242 68.577 68.868 -0.082 0.000 0.868 247 T HN 0.175 8.415 8.240 -0.000 0.000 0.444 248 F N 1.559 121.510 119.950 0.001 0.000 2.186 248 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 248 F C 2.713 178.555 175.800 0.071 0.000 1.090 248 F CA 0.969 58.999 58.000 0.050 0.000 1.307 248 F CB -0.450 38.573 39.000 0.040 0.000 1.019 248 F HN 0.135 8.435 8.300 -0.000 0.000 0.489 249 Q N -0.043 119.864 119.800 0.178 0.000 2.096 249 Q HA -0.215 4.125 4.340 -0.001 0.000 0.204 249 Q C 2.503 178.536 176.000 0.054 0.000 0.982 249 Q CA 1.673 57.532 55.803 0.093 0.000 0.850 249 Q CB -0.522 28.251 28.738 0.060 0.000 0.901 249 Q HN 0.441 8.711 8.270 -0.000 0.000 0.422 250 A N 0.058 122.900 122.820 0.037 0.000 1.933 250 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 250 A C 1.892 179.509 177.584 0.055 0.000 1.175 250 A CA 1.375 53.427 52.037 0.024 0.000 0.628 250 A CB -0.780 18.222 19.000 0.003 0.000 0.814 250 A HN 0.506 8.656 8.150 -0.000 0.000 0.444 251 Y N 0.323 120.556 120.300 -0.111 0.000 2.145 251 Y HA -0.221 4.329 4.550 -0.001 0.000 0.286 251 Y C 2.528 178.395 175.900 -0.054 0.000 1.145 251 Y CA 2.048 60.071 58.100 -0.129 0.000 1.148 251 Y CB -0.700 37.618 38.460 -0.236 0.000 0.981 251 Y HN 0.517 8.797 8.280 -0.000 0.000 0.507 252 Q N -0.317 119.441 119.800 -0.070 0.000 2.084 252 Q HA -0.174 4.165 4.340 -0.001 0.000 0.202 252 Q C 2.288 178.222 176.000 -0.110 0.000 0.978 252 Q CA 2.276 57.996 55.803 -0.139 0.000 0.844 252 Q CB -0.249 28.471 28.738 -0.029 0.000 0.898 252 Q HN 0.587 8.857 8.270 -0.000 0.000 0.426 253 S N -1.800 113.869 115.700 -0.052 0.000 2.489 253 S HA 0.104 4.573 4.470 -0.001 0.000 0.228 253 S C 1.434 176.009 174.600 -0.041 0.000 0.995 253 S CA 0.900 59.077 58.200 -0.038 0.000 0.934 253 S CB 0.319 63.510 63.200 -0.014 0.000 0.771 253 S HN 0.690 9.000 8.310 -0.000 0.000 0.522 254 G N 0.712 109.483 108.800 -0.048 0.000 2.194 254 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.236 254 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.236 254 G C 0.549 175.452 174.900 0.006 0.000 0.987 254 G CA 0.323 45.407 45.100 -0.028 0.000 0.635 254 G HN 0.670 8.960 8.290 -0.000 0.000 0.520 255 L N 0.495 121.724 121.223 0.010 0.000 2.083 255 L HA 0.307 4.646 4.340 -0.001 0.000 0.209 255 L C 2.442 179.333 176.870 0.035 0.000 1.083 255 L CA 2.769 57.620 54.840 0.019 0.000 0.752 255 L CB -0.459 41.607 42.059 0.011 0.000 0.899 255 L HN 0.361 8.591 8.230 -0.000 0.000 0.433 256 L N -0.095 121.158 121.223 0.049 0.000 2.046 256 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 256 L C 2.796 179.715 176.870 0.082 0.000 1.077 256 L CA 2.539 57.420 54.840 0.067 0.000 0.747 256 L CB -1.215 40.877 42.059 0.055 0.000 0.896 256 L HN 0.501 8.731 8.230 -0.000 0.000 0.432 257 Q N -0.762 119.088 119.800 0.084 0.000 2.167 257 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 257 Q C 2.238 178.271 176.000 0.056 0.000 0.970 257 Q CA 1.716 57.565 55.803 0.077 0.000 0.855 257 Q CB -0.775 28.007 28.738 0.073 0.000 0.911 257 Q HN 0.452 8.722 8.270 -0.000 0.000 0.438 258 K N 0.154 120.581 120.400 0.045 0.000 2.097 258 K HA 0.069 4.389 4.320 -0.001 0.000 0.205 258 K C 2.147 178.772 176.600 0.042 0.000 1.050 258 K CA 1.020 57.330 56.287 0.037 0.000 0.938 258 K CB -0.237 32.280 32.500 0.029 0.000 0.718 258 K HN 0.529 8.779 8.250 -0.000 0.000 0.442 259 L N 0.568 121.820 121.223 0.049 0.000 2.141 259 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 259 L C 2.294 179.197 176.870 0.056 0.000 1.094 259 L CA 0.839 55.711 54.840 0.053 0.000 0.763 259 L CB -0.314 41.782 42.059 0.061 0.000 0.908 259 L HN 0.098 8.328 8.230 -0.000 0.000 0.437 260 L N -0.717 120.545 121.223 0.064 0.000 2.341 260 L HA -0.063 4.277 4.340 -0.001 0.000 0.214 260 L C 1.487 178.384 176.870 0.045 0.000 1.115 260 L CA 0.069 54.946 54.840 0.062 0.000 0.820 260 L CB -0.191 41.918 42.059 0.084 0.000 0.944 260 L HN 0.387 8.617 8.230 -0.000 0.000 0.452 261 Q N 0.715 120.540 119.800 0.042 0.000 2.382 261 Q HA 0.339 4.679 4.340 -0.001 0.000 0.229 261 Q C 0.107 176.124 176.000 0.028 0.000 1.006 261 Q CA -0.149 55.675 55.803 0.035 0.000 0.916 261 Q CB 0.463 29.222 28.738 0.034 0.000 1.235 261 Q HN 0.139 8.409 8.270 -0.000 0.000 0.512 262 E N 1.850 122.065 120.200 0.024 0.000 2.384 262 E HA 0.087 4.437 4.350 -0.001 0.000 0.266 262 E C -0.879 175.733 176.600 0.021 0.000 1.012 262 E CA -0.066 56.345 56.400 0.019 0.000 0.901 262 E CB 0.115 29.825 29.700 0.017 0.000 0.967 262 E HN 0.656 9.016 8.360 -0.000 0.000 0.435 263 D N 0.698 121.107 120.400 0.015 0.000 2.341 263 D HA 0.251 4.891 4.640 -0.001 0.000 0.245 263 D C 0.106 176.416 176.300 0.016 0.000 1.106 263 D CA -0.559 53.451 54.000 0.016 0.000 0.905 263 D CB 1.089 41.895 40.800 0.009 0.000 1.202 263 D HN 0.422 8.792 8.370 -0.000 0.000 0.426 264 L N 2.321 123.563 121.223 0.032 0.000 2.456 264 L HA 0.229 4.569 4.340 -0.001 0.000 0.277 264 L C 1.257 178.130 176.870 0.005 0.000 1.124 264 L CA -0.150 54.723 54.840 0.055 0.000 0.880 264 L CB -0.124 41.992 42.059 0.094 0.000 1.192 264 L HN 0.511 8.741 8.230 -0.000 0.000 0.463 265 A N 5.130 127.901 122.820 -0.082 0.000 1.927 265 A HA -0.263 4.057 4.320 -0.001 0.000 0.220 265 A C 1.651 179.071 177.584 -0.274 0.000 1.185 265 A CA 2.284 54.171 52.037 -0.251 0.000 0.639 265 A CB -1.100 17.610 19.000 -0.482 0.000 0.820 265 A HN 0.844 8.994 8.150 -0.000 0.000 0.451 266 Y N 0.232 120.535 120.300 0.006 0.000 2.574 266 Y HA -0.069 4.480 4.550 -0.000 0.000 0.294 266 Y C 1.537 177.440 175.900 0.006 0.000 1.142 266 Y CA 0.992 59.095 58.100 0.005 0.000 1.314 266 Y CB -0.069 38.394 38.460 0.005 0.000 0.991 266 Y HN 0.339 8.619 8.280 -0.000 0.000 0.555 267 D N -0.634 119.821 120.400 0.090 0.000 2.354 267 D HA 0.305 4.945 4.640 -0.001 0.000 0.209 267 D C 1.162 177.475 176.300 0.022 0.000 1.015 267 D CA 0.994 55.028 54.000 0.056 0.000 0.867 267 D CB 0.055 40.884 40.800 0.049 0.000 0.933 267 D HN 0.189 8.559 8.370 -0.000 0.000 0.520 268 A N 0.000 122.815 122.820 -0.008 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 268 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 268 A HN 0.000 8.150 8.150 -0.000 0.000 0.486