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 2rqv_1_A DATA FIRST_RESID 153 DATA SEQUENCE GPLGSLYAIV LYDFKAEKAD ELTTYVGENL FICAHHNCEW FIAKPIGRLG DATA SEQUENCE GPGLVPVGFV SIIDIATGYA TGNDVIEDIK SVNLPTVQEW KSNIARYKAS DATA SEQUENCE NISLGSVE 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 153 G HA2 0.000 nan 3.960 nan 0.000 0.244 153 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 153 G C 0.000 174.911 174.900 0.018 0.000 0.946 153 G CA 0.000 45.111 45.100 0.019 0.000 0.502 154 P HA 0.274 4.703 4.420 0.014 0.000 0.275 154 P C -0.862 176.454 177.300 0.026 0.000 1.227 154 P CA -0.126 62.986 63.100 0.019 0.000 0.781 154 P CB 0.464 32.174 31.700 0.016 0.000 0.906 155 L N -1.688 119.547 121.223 0.020 0.000 2.183 155 L HA 0.436 4.798 4.340 0.037 0.000 0.253 155 L C 0.480 177.361 176.870 0.019 0.000 1.048 155 L CA -0.560 54.294 54.840 0.023 0.000 0.890 155 L CB 1.228 43.295 42.059 0.014 0.000 1.476 155 L HN -0.303 7.936 8.230 0.014 0.000 0.455 156 G N -1.728 107.084 108.800 0.019 0.000 2.296 156 G HA2 -0.292 3.673 3.960 0.007 0.000 0.188 156 G HA3 -0.292 3.670 3.960 0.004 0.000 0.188 156 G C -0.873 174.034 174.900 0.012 0.000 1.000 156 G CA -0.234 44.872 45.100 0.010 0.000 0.672 156 G HN 0.567 8.870 8.290 0.021 0.000 0.483 157 S N -1.501 114.222 115.700 0.039 0.000 2.706 157 S HA 0.081 4.566 4.470 0.025 0.000 0.270 157 S C -1.546 173.156 174.600 0.169 0.000 1.163 157 S CA -0.339 57.897 58.200 0.061 0.000 1.042 157 S CB 1.417 64.630 63.200 0.022 0.000 1.079 157 S HN -0.599 7.694 8.310 0.055 0.050 0.474 158 L N 5.686 126.988 121.223 0.132 0.000 2.330 158 L HA 0.352 4.691 4.340 -0.001 0.000 0.271 158 L C -1.748 175.258 176.870 0.227 0.000 1.013 158 L CA 0.281 55.164 54.840 0.071 0.000 0.816 158 L CB 2.556 44.572 42.059 -0.072 0.000 1.287 158 L HN 0.186 8.461 8.230 0.076 0.000 0.435 159 Y N -1.900 118.385 120.300 -0.026 0.000 2.625 159 Y HA 0.544 5.132 4.550 0.062 0.000 0.338 159 Y C -2.068 173.792 175.900 -0.066 0.000 1.123 159 Y CA -2.631 55.471 58.100 0.003 0.000 1.046 159 Y CB 2.202 40.677 38.460 0.025 0.000 1.299 159 Y HN -0.350 7.458 8.280 -0.786 0.000 0.464 160 A N -2.006 120.829 122.820 0.026 0.000 2.483 160 A HA 0.822 5.178 4.320 -0.132 -0.115 0.286 160 A C -2.645 174.934 177.584 -0.007 0.000 1.207 160 A CA -2.360 49.625 52.037 -0.086 0.000 0.764 160 A CB 4.210 23.074 19.000 -0.226 0.000 1.341 160 A HN 0.939 9.031 8.150 0.104 0.120 0.428 161 I N -1.260 119.294 120.570 -0.028 0.000 2.534 161 I HA 0.486 4.749 4.170 -0.007 -0.097 0.288 161 I C -1.934 174.177 176.117 -0.010 0.000 1.077 161 I CA -2.175 59.117 61.300 -0.013 0.000 1.051 161 I CB 4.241 42.231 38.000 -0.016 0.000 1.234 161 I HN 0.603 8.767 8.210 -0.045 0.019 0.425 162 V N 8.963 128.873 119.914 -0.007 0.000 2.455 162 V HA -0.005 4.359 4.120 0.056 -0.210 0.273 162 V C 0.692 176.746 176.094 -0.067 0.000 1.045 162 V CA 0.473 62.780 62.300 0.011 0.000 0.976 162 V CB -0.301 31.548 31.823 0.043 0.000 0.993 162 V HN 0.749 8.814 8.190 -0.010 0.119 0.475 163 L N 7.040 128.193 121.223 -0.116 0.000 2.616 163 L HA 0.053 4.186 4.340 -0.345 0.000 0.229 163 L C -0.429 175.919 176.870 -0.869 0.000 1.110 163 L CA 0.407 54.979 54.840 -0.447 0.000 0.884 163 L CB 0.379 42.162 42.059 -0.459 0.000 1.115 163 L HN 0.142 8.386 8.230 0.023 0.000 0.481 164 Y N -4.069 116.119 120.300 -0.187 0.000 2.571 164 Y HA 0.043 4.437 4.550 -0.260 0.000 0.341 164 Y C -1.854 173.811 175.900 -0.391 0.000 1.076 164 Y CA -2.031 55.838 58.100 -0.385 0.000 1.029 164 Y CB 3.899 41.886 38.460 -0.788 0.000 1.308 164 Y HN -0.842 7.352 8.280 -0.066 0.046 0.461 165 D N 0.873 121.168 120.400 -0.174 0.000 2.338 165 D HA -0.103 4.440 4.640 -0.069 0.056 0.255 165 D C -1.604 174.627 176.300 -0.115 0.000 1.237 165 D CA -0.141 53.780 54.000 -0.132 0.000 0.883 165 D CB 0.141 40.864 40.800 -0.129 0.000 1.087 165 D HN 0.044 8.335 8.370 -0.131 0.000 0.485 166 F N 5.992 125.861 119.950 -0.135 0.000 2.382 166 F HA 0.032 4.722 4.527 0.271 0.000 0.331 166 F C -1.510 174.286 175.800 -0.006 0.000 1.121 166 F CA -1.006 57.054 58.000 0.099 0.000 1.183 166 F CB 2.147 41.278 39.000 0.220 0.000 1.207 166 F HN -0.414 7.992 8.300 0.178 0.000 0.555 167 K N 5.537 125.598 120.400 -0.565 0.000 2.502 167 K HA 0.306 4.307 4.320 -0.531 0.000 0.254 167 K C -1.626 174.365 176.600 -1.015 0.000 0.947 167 K CA -2.267 53.647 56.287 -0.623 0.000 0.834 167 K CB 0.758 33.115 32.500 -0.237 0.000 1.112 167 K HN -0.147 7.969 8.250 -0.223 0.000 0.427 168 A N 6.215 128.535 122.820 -0.833 0.000 2.522 168 A HA -0.168 3.687 4.320 -0.775 0.000 0.256 168 A C -0.502 176.905 177.584 -0.295 0.000 1.086 168 A CA 1.256 52.946 52.037 -0.578 0.000 0.763 168 A CB 0.385 19.199 19.000 -0.310 0.000 1.024 168 A HN 0.592 8.366 8.150 -0.626 0.000 0.502 169 E N 1.965 122.056 120.200 -0.182 0.000 2.288 169 E HA -0.059 4.247 4.350 -0.073 0.000 0.200 169 E C -0.018 176.589 176.600 0.012 0.000 0.880 169 E CA 0.152 56.519 56.400 -0.055 0.000 0.971 169 E CB 0.237 29.938 29.700 0.003 0.000 0.954 169 E HN 0.256 8.519 8.360 -0.163 0.000 0.489 170 K N -0.271 120.166 120.400 0.061 0.000 2.159 170 K HA -0.120 4.269 4.320 0.115 0.000 0.242 170 K C 0.223 176.864 176.600 0.069 0.000 1.043 170 K CA 0.189 56.543 56.287 0.112 0.000 0.856 170 K CB 0.563 33.191 32.500 0.214 0.000 1.072 170 K HN -0.580 7.709 8.250 0.065 0.000 0.514 171 A N -0.401 122.469 122.820 0.083 0.000 2.132 171 A HA -0.005 4.340 4.320 0.042 0.000 0.213 171 A C -0.503 177.123 177.584 0.070 0.000 1.154 171 A CA 1.497 53.571 52.037 0.062 0.000 0.753 171 A CB 0.088 19.123 19.000 0.059 0.000 0.826 171 A HN 0.197 8.411 8.150 0.105 0.000 0.469 172 D N -3.669 116.791 120.400 0.101 0.000 2.513 172 D HA 0.114 4.809 4.640 0.092 0.000 0.222 172 D C -1.145 175.224 176.300 0.115 0.000 1.210 172 D CA -0.186 53.882 54.000 0.113 0.000 0.825 172 D CB 1.170 42.058 40.800 0.147 0.000 1.037 172 D HN -0.084 8.325 8.370 0.126 0.037 0.506 173 E N -1.005 119.249 120.200 0.089 0.000 2.373 173 E HA -0.094 4.322 4.350 0.112 0.000 0.263 173 E C -0.683 175.930 176.600 0.021 0.000 1.073 173 E CA 0.057 56.498 56.400 0.068 0.000 0.894 173 E CB 0.914 30.627 29.700 0.021 0.000 1.008 173 E HN -0.506 7.722 8.360 0.076 0.178 0.420 174 L N 3.727 124.988 121.223 0.064 0.000 2.354 174 L HA 0.270 4.598 4.340 -0.020 0.000 0.269 174 L C -0.531 176.304 176.870 -0.060 0.000 1.005 174 L CA -1.330 53.525 54.840 0.025 0.000 0.819 174 L CB 2.488 44.595 42.059 0.079 0.000 1.311 174 L HN -0.304 8.044 8.230 0.196 0.000 0.423 175 T N 2.661 117.138 114.554 -0.129 0.000 2.913 175 T HA 0.110 4.176 4.350 -0.474 0.000 0.287 175 T C -0.779 173.899 174.700 -0.037 0.000 1.008 175 T CA 0.154 62.115 62.100 -0.232 0.000 1.067 175 T CB 1.088 69.791 68.868 -0.275 0.000 0.996 175 T HN 0.013 8.203 8.240 -0.084 0.000 0.513 176 T N 5.525 120.049 114.554 -0.050 0.000 2.669 176 T HA 0.181 4.673 4.350 0.236 0.000 0.283 176 T C -1.933 172.643 174.700 -0.207 0.000 1.019 176 T CA -1.517 60.634 62.100 0.085 0.000 1.039 176 T CB 2.570 71.593 68.868 0.259 0.000 1.374 176 T HN 0.051 8.106 8.240 -0.119 0.113 0.523 177 Y N -1.490 118.822 120.300 0.020 0.000 2.442 177 Y HA 0.143 4.859 4.550 -0.017 -0.177 0.344 177 Y C -1.367 174.509 175.900 -0.040 0.000 0.976 177 Y CA -0.865 57.226 58.100 -0.015 0.000 1.040 177 Y CB 2.896 41.342 38.460 -0.024 0.000 1.228 177 Y HN -0.052 8.448 8.280 0.367 0.000 0.451 178 V N 1.840 121.785 119.914 0.053 0.000 3.178 178 V HA -0.176 4.037 4.120 -0.086 -0.144 0.306 178 V C 0.312 176.386 176.094 -0.034 0.000 1.107 178 V CA 0.754 63.028 62.300 -0.044 0.000 1.195 178 V CB 1.391 33.165 31.823 -0.081 0.000 0.993 178 V HN -0.019 8.188 8.190 0.029 0.000 0.493 179 G N 2.822 111.557 108.800 -0.108 0.000 2.396 179 G HA2 -0.346 3.601 3.960 -0.112 0.000 0.288 179 G HA3 -0.346 3.562 3.960 -0.086 0.000 0.288 179 G C -0.958 173.918 174.900 -0.041 0.000 0.926 179 G CA 0.992 46.040 45.100 -0.088 0.000 1.211 179 G HN -0.017 8.039 8.290 -0.194 0.119 0.496 180 E N -0.429 119.757 120.200 -0.023 0.000 2.339 180 E HA 0.270 4.604 4.350 -0.026 0.000 0.262 180 E C -1.958 174.631 176.600 -0.019 0.000 0.934 180 E CA -2.749 53.644 56.400 -0.010 0.000 0.802 180 E CB 4.161 33.884 29.700 0.039 0.000 1.275 180 E HN -0.007 8.210 8.360 -0.027 0.127 0.427 181 N N 1.101 119.786 118.700 -0.024 0.000 2.342 181 N HA 0.210 4.948 4.740 -0.003 0.000 0.293 181 N C -1.112 174.382 175.510 -0.026 0.000 1.026 181 N CA -0.493 52.550 53.050 -0.012 0.000 0.857 181 N CB 2.178 40.661 38.487 -0.007 0.000 1.256 181 N HN 0.130 8.489 8.380 -0.034 0.000 0.484 182 L N -2.851 118.355 121.223 -0.028 0.000 2.828 182 L HA 0.537 4.773 4.340 -0.174 0.000 0.264 182 L C -2.512 174.334 176.870 -0.040 0.000 1.106 182 L CA -1.114 53.629 54.840 -0.161 0.000 0.955 182 L CB 2.106 43.998 42.059 -0.278 0.000 1.558 182 L HN 0.419 8.653 8.230 0.007 0.000 0.386 183 F N -3.903 116.040 119.950 -0.012 0.000 2.565 183 F HA 0.437 5.043 4.527 -0.008 -0.084 0.313 183 F C -0.928 174.822 175.800 -0.084 0.000 1.091 183 F CA -1.960 56.027 58.000 -0.021 0.000 0.915 183 F CB 2.386 41.391 39.000 0.008 0.000 1.208 183 F HN 0.049 7.582 8.300 -1.279 0.000 0.453 184 I N -0.067 120.513 120.570 0.017 0.000 2.575 184 I HA -0.135 3.955 4.170 -0.133 0.000 0.285 184 I C -0.362 175.774 176.117 0.031 0.000 1.085 184 I CA -1.606 59.638 61.300 -0.094 0.000 1.403 184 I CB -0.304 37.501 38.000 -0.326 0.000 1.409 184 I HN 0.261 8.470 8.210 -0.001 0.000 0.557 185 C N 4.462 123.743 119.300 -0.033 0.000 2.791 185 C HA -0.123 4.322 4.460 -0.024 0.000 0.288 185 C C -0.935 173.935 174.990 -0.199 0.000 1.271 185 C CA -1.237 57.710 59.018 -0.119 0.000 1.726 185 C CB 1.107 28.701 27.740 -0.243 0.000 2.145 185 C HN 0.622 8.696 8.230 -0.068 0.115 0.572 186 A N -4.330 118.438 122.820 -0.086 0.000 2.483 186 A HA 0.279 4.746 4.320 0.113 -0.080 0.294 186 A C -2.733 175.033 177.584 0.303 0.000 1.077 186 A CA -0.336 51.722 52.037 0.036 0.000 0.633 186 A CB 1.678 20.585 19.000 -0.155 0.000 1.318 186 A HN -0.952 7.185 8.150 -0.022 0.000 0.455 187 H N -1.731 117.468 119.070 0.214 0.000 2.974 187 H HA 0.688 5.636 4.556 0.383 -0.162 0.366 187 H C -2.001 173.478 175.328 0.252 0.000 1.155 187 H CA -1.180 55.049 56.048 0.302 0.000 1.186 187 H CB 2.818 32.799 29.762 0.364 0.000 1.799 187 H HN 0.244 8.603 8.280 0.131 0.000 0.541 188 H N 4.729 123.810 119.070 0.018 0.000 2.589 188 H HA 0.195 4.647 4.556 -0.173 0.000 0.335 188 H C -0.473 174.821 175.328 -0.057 0.000 1.019 188 H CA -1.936 54.074 56.048 -0.062 0.000 1.213 188 H CB 2.480 32.254 29.762 0.019 0.000 1.472 188 H HN 0.633 8.944 8.280 0.261 0.125 0.508 189 N N 6.956 125.618 118.700 -0.064 0.000 2.708 189 N HA -0.352 4.346 4.740 -0.071 0.000 0.249 189 N C -0.649 174.864 175.510 0.006 0.000 1.097 189 N CA 1.269 54.257 53.050 -0.102 0.000 0.710 189 N CB -1.876 36.449 38.487 -0.270 0.000 1.032 189 N HN 0.939 9.307 8.380 -0.020 0.000 0.551 190 C N -7.201 112.213 119.300 0.191 0.000 4.104 190 C HA -0.464 4.190 4.460 0.323 0.000 0.295 190 C C -0.403 174.540 174.990 -0.078 0.000 1.491 190 C CA 1.008 60.121 59.018 0.159 0.000 2.053 190 C CB -1.692 26.116 27.740 0.114 0.000 1.287 190 C HN 0.015 8.441 8.230 0.357 0.019 0.771 191 E N -3.014 117.116 120.200 -0.116 0.000 2.399 191 E HA 0.169 4.418 4.350 -0.168 0.000 0.206 191 E C -0.481 176.067 176.600 -0.086 0.000 0.812 191 E CA -0.324 56.003 56.400 -0.122 0.000 1.138 191 E CB 1.311 30.972 29.700 -0.065 0.000 1.140 191 E HN 0.265 8.436 8.360 -0.051 0.158 0.536 192 W N -1.456 119.616 121.300 -0.380 0.000 2.647 192 W HA 0.488 5.034 4.660 -0.379 -0.114 0.353 192 W C -0.787 175.518 176.519 -0.358 0.000 1.080 192 W CA -1.577 55.576 57.345 -0.321 0.000 1.208 192 W CB 3.133 32.544 29.460 -0.082 0.000 1.396 192 W HN 0.164 8.280 8.180 0.082 0.114 0.573 193 F N -1.226 118.796 119.950 0.120 0.000 2.576 193 F HA 0.444 5.196 4.527 0.132 -0.145 0.313 193 F C -0.839 174.961 175.800 -0.001 0.000 1.078 193 F CA -2.426 55.608 58.000 0.057 0.000 0.921 193 F CB 4.528 43.513 39.000 -0.026 0.000 1.232 193 F HN 1.112 9.304 8.300 -0.008 0.103 0.459 194 I N 3.875 124.556 120.570 0.186 0.000 2.268 194 I HA 0.433 4.820 4.170 0.017 -0.206 0.290 194 I C -0.138 175.938 176.117 -0.068 0.000 1.125 194 I CA -2.939 58.348 61.300 -0.023 0.000 1.236 194 I CB -1.983 35.862 38.000 -0.259 0.000 1.469 194 I HN 0.650 8.882 8.210 0.233 0.118 0.512 195 A N 7.331 130.131 122.820 -0.034 0.000 2.346 195 A HA 0.124 4.360 4.320 -0.139 0.000 0.252 195 A C -1.048 176.475 177.584 -0.102 0.000 1.089 195 A CA -0.367 51.617 52.037 -0.088 0.000 0.797 195 A CB 1.750 20.725 19.000 -0.042 0.000 1.047 195 A HN 0.926 9.008 8.150 0.008 0.073 0.494 196 K N -1.096 119.191 120.400 -0.188 0.000 2.865 196 K HA 0.257 4.558 4.320 -0.031 0.000 0.259 196 K C -2.935 173.540 176.600 -0.208 0.000 1.236 196 K CA -2.090 54.138 56.287 -0.099 0.000 1.024 196 K CB 2.169 34.699 32.500 0.049 0.000 1.344 196 K HN 0.439 8.481 8.250 -0.347 0.000 0.558 197 P HA 0.235 4.517 4.420 -0.230 0.000 0.277 197 P C 0.098 177.403 177.300 0.008 0.000 1.240 197 P CA -0.970 62.061 63.100 -0.115 0.000 0.798 197 P CB 1.049 32.721 31.700 -0.045 0.000 0.979 198 I N -4.041 116.553 120.570 0.041 0.000 3.708 198 I HA 0.251 4.475 4.170 0.090 0.000 0.302 198 I C 1.139 177.279 176.117 0.039 0.000 1.255 198 I CA 0.112 61.460 61.300 0.080 0.000 1.362 198 I CB 0.142 38.221 38.000 0.132 0.000 1.100 198 I HN 0.010 8.229 8.210 0.015 0.000 0.434 199 G N 0.785 109.592 108.800 0.012 0.000 2.517 199 G HA2 -0.210 3.742 3.960 -0.012 0.000 0.222 199 G HA3 -0.210 3.732 3.960 -0.029 0.000 0.222 199 G C 0.410 175.316 174.900 0.010 0.000 1.109 199 G CA 0.930 46.026 45.100 -0.006 0.000 0.746 199 G HN -0.136 8.154 8.290 -0.001 0.000 0.576 200 R N -1.984 118.532 120.500 0.025 0.000 2.673 200 R HA 0.095 4.451 4.340 0.026 0.000 0.281 200 R C -1.605 174.720 176.300 0.040 0.000 0.991 200 R CA -1.391 54.728 56.100 0.032 0.000 0.896 200 R CB 2.276 32.599 30.300 0.038 0.000 1.201 200 R HN -0.588 7.674 8.270 0.029 0.026 0.457 201 L N 3.476 124.722 121.223 0.039 0.000 2.536 201 L HA -0.021 4.350 4.340 0.052 0.000 0.282 201 L C -0.648 176.252 176.870 0.050 0.000 1.147 201 L CA 0.708 55.575 54.840 0.046 0.000 0.936 201 L CB -0.457 41.626 42.059 0.039 0.000 1.279 201 L HN 0.362 8.612 8.230 0.033 0.000 0.461 202 G N 3.227 112.062 108.800 0.059 0.000 2.619 202 G HA2 -0.009 3.991 3.960 0.065 0.000 0.146 202 G HA3 -0.009 3.986 3.960 0.058 0.000 0.146 202 G C -1.319 173.628 174.900 0.079 0.000 1.192 202 G CA -0.573 44.566 45.100 0.065 0.000 1.063 202 G HN -0.248 8.081 8.290 0.064 0.000 0.538 203 G N -0.268 108.579 108.800 0.078 0.000 2.914 203 G HA2 -0.073 3.937 3.960 0.083 0.000 0.254 203 G HA3 -0.073 3.928 3.960 0.068 0.000 0.254 203 G C -2.038 172.940 174.900 0.129 0.000 1.449 203 G CA 0.706 45.857 45.100 0.086 0.000 0.925 203 G HN 0.564 8.896 8.290 0.069 0.000 0.555 204 P HA 0.157 4.654 4.420 0.042 -0.052 0.289 204 P C -1.537 175.816 177.300 0.089 0.000 1.299 204 P CA -0.799 62.340 63.100 0.065 0.000 0.766 204 P CB 1.381 33.044 31.700 -0.062 0.000 1.226 205 G N -4.176 104.657 108.800 0.054 0.000 2.695 205 G HA2 0.415 4.567 3.960 0.125 0.000 0.290 205 G HA3 0.415 4.431 3.960 0.093 0.000 0.290 205 G C -2.727 172.224 174.900 0.085 0.000 1.410 205 G CA -0.314 44.841 45.100 0.093 0.000 0.844 205 G HN 0.423 8.602 8.290 0.008 0.116 0.478 206 L N 0.265 121.553 121.223 0.108 0.000 2.292 206 L HA 0.877 5.500 4.340 0.079 -0.235 0.284 206 L C -0.274 176.504 176.870 -0.154 0.000 1.065 206 L CA -0.414 54.444 54.840 0.031 0.000 0.806 206 L CB 1.287 43.449 42.059 0.171 0.000 1.175 206 L HN -0.279 8.030 8.230 0.131 0.000 0.431 207 V N -2.291 117.420 119.914 -0.338 0.000 3.007 207 V HA 0.738 4.136 4.120 -1.204 0.000 0.311 207 V C -2.940 172.660 176.094 -0.824 0.000 1.120 207 V CA -4.577 57.292 62.300 -0.718 0.000 0.980 207 V CB 2.739 34.355 31.823 -0.345 0.000 1.033 207 V HN 0.992 8.964 8.190 -0.187 0.106 0.429 208 P HA 0.201 4.165 4.420 -0.760 0.000 0.274 208 P C -0.048 177.058 177.300 -0.323 0.000 1.237 208 P CA -0.955 61.669 63.100 -0.795 0.000 0.793 208 P CB 1.184 32.260 31.700 -1.041 0.000 0.977 209 V N 1.201 120.962 119.914 -0.255 0.000 2.649 209 V HA -0.154 4.228 4.120 0.436 0.000 0.248 209 V C 1.310 177.475 176.094 0.119 0.000 1.054 209 V CA 2.191 64.504 62.300 0.023 0.000 1.073 209 V CB -0.086 31.604 31.823 -0.222 0.000 0.699 209 V HN -0.199 7.799 8.190 -0.319 0.000 0.463 210 G N -0.331 108.454 108.800 -0.024 0.000 2.535 210 G HA2 -0.260 3.775 3.960 0.126 0.000 0.218 210 G HA3 -0.260 3.677 3.960 -0.038 0.000 0.218 210 G C 0.116 175.265 174.900 0.415 0.000 1.122 210 G CA 1.826 46.976 45.100 0.083 0.000 0.769 210 G HN 0.514 8.697 8.290 -0.179 0.000 0.549 211 F N -0.021 119.954 119.950 0.042 0.000 2.647 211 F HA 0.365 5.129 4.527 0.395 0.000 0.300 211 F C -1.438 174.433 175.800 0.119 0.000 1.106 211 F CA -3.231 54.852 58.000 0.139 0.000 1.313 211 F CB 0.024 38.999 39.000 -0.042 0.000 1.007 211 F HN -0.868 7.345 8.300 0.155 0.179 0.536 212 V N -7.544 112.547 119.914 0.296 0.000 3.000 212 V HA 0.755 5.170 4.120 0.112 -0.228 0.300 212 V C -2.214 173.959 176.094 0.133 0.000 1.251 212 V CA -2.245 60.151 62.300 0.159 0.000 0.972 212 V CB 3.552 35.436 31.823 0.102 0.000 1.065 212 V HN -0.374 7.842 8.190 0.311 0.161 0.431 213 S N 1.879 117.607 115.700 0.046 0.000 2.548 213 S HA 0.311 4.817 4.470 0.061 0.000 0.286 213 S C -1.476 173.092 174.600 -0.053 0.000 1.098 213 S CA -2.216 55.999 58.200 0.025 0.000 0.930 213 S CB 2.828 66.050 63.200 0.036 0.000 1.070 213 S HN 0.591 8.862 8.310 0.014 0.048 0.480 214 I N 5.206 125.731 120.570 -0.073 0.000 2.336 214 I HA 0.302 4.349 4.170 -0.205 0.000 0.292 214 I C -1.016 175.020 176.117 -0.135 0.000 0.991 214 I CA -1.576 59.629 61.300 -0.160 0.000 1.227 214 I CB -0.132 37.753 38.000 -0.191 0.000 1.366 214 I HN 0.286 8.476 8.210 -0.033 0.000 0.466 215 I N 0.175 120.636 120.570 -0.182 0.000 3.004 215 I HA 0.296 4.416 4.170 -0.084 0.000 0.305 215 I C -2.405 173.656 176.117 -0.093 0.000 1.312 215 I CA -2.188 59.042 61.300 -0.118 0.000 0.992 215 I CB 2.854 40.789 38.000 -0.109 0.000 1.282 215 I HN 0.060 8.119 8.210 -0.252 0.000 0.449 216 D N 1.023 121.416 120.400 -0.012 0.000 2.387 216 D HA -0.032 4.762 4.640 0.257 0.000 0.251 216 D C 0.044 176.421 176.300 0.128 0.000 1.141 216 D CA -0.678 53.406 54.000 0.140 0.000 0.987 216 D CB 1.679 42.543 40.800 0.107 0.000 1.116 216 D HN -0.044 8.319 8.370 -0.013 0.000 0.491 217 I N 0.705 121.369 120.570 0.155 0.000 2.872 217 I HA -0.205 3.960 4.170 -0.009 0.000 0.287 217 I C -1.494 174.604 176.117 -0.031 0.000 1.197 217 I CA 1.684 62.994 61.300 0.017 0.000 1.390 217 I CB -0.142 37.844 38.000 -0.024 0.000 1.400 217 I HN -0.097 8.243 8.210 0.216 0.000 0.544 218 A N 7.894 130.645 122.820 -0.115 0.000 2.438 218 A HA 0.124 4.427 4.320 -0.028 0.000 0.301 218 A C -1.088 176.388 177.584 -0.180 0.000 1.101 218 A CA -0.280 51.665 52.037 -0.153 0.000 0.621 218 A CB 1.090 19.876 19.000 -0.356 0.000 1.350 218 A HN -0.279 7.798 8.150 -0.122 0.000 0.496 219 T N -0.957 113.533 114.554 -0.106 0.000 2.665 219 T HA -0.175 4.155 4.350 -0.034 0.000 0.268 219 T C 0.258 174.884 174.700 -0.123 0.000 1.035 219 T CA 2.460 64.531 62.100 -0.049 0.000 1.151 219 T CB 0.228 69.142 68.868 0.076 0.000 0.862 219 T HN -0.211 8.042 8.240 0.021 0.000 0.438 220 G N 1.112 109.740 108.800 -0.286 0.000 2.237 220 G HA2 -0.185 3.587 3.960 -0.313 0.000 0.234 220 G HA3 -0.185 3.698 3.960 -0.128 0.000 0.234 220 G C -2.416 172.407 174.900 -0.127 0.000 1.842 220 G CA -0.375 44.579 45.100 -0.243 0.000 1.208 220 G HN -0.220 7.738 8.290 -0.552 0.000 0.644 221 Y N -0.052 120.252 120.300 0.007 0.000 2.669 221 Y HA 0.404 4.954 4.550 0.000 0.000 0.335 221 Y C -1.755 174.149 175.900 0.006 0.000 1.116 221 Y CA -3.949 54.154 58.100 0.004 0.000 1.081 221 Y CB 0.916 39.379 38.460 0.005 0.000 1.297 221 Y HN -0.345 7.364 8.280 -0.951 0.000 0.484 222 A N 0.344 123.346 122.820 0.303 0.000 2.256 222 A HA 0.398 4.821 4.320 0.173 0.000 0.317 222 A C 0.410 178.102 177.584 0.181 0.000 1.318 222 A CA -0.800 51.354 52.037 0.195 0.000 0.894 222 A CB 0.408 19.472 19.000 0.107 0.000 1.165 222 A HN 0.260 8.560 8.150 0.250 0.000 0.525 223 T N 0.875 115.542 114.554 0.189 0.000 2.951 223 T HA -0.197 4.177 4.350 0.040 0.000 0.268 223 T C 1.083 175.812 174.700 0.049 0.000 1.073 223 T CA 0.315 62.474 62.100 0.098 0.000 1.134 223 T CB 0.304 69.245 68.868 0.121 0.000 0.884 223 T HN 0.423 8.786 8.240 0.206 0.000 0.479 224 G N -1.010 107.823 108.800 0.054 0.000 2.205 224 G HA2 -0.328 3.655 3.960 0.039 0.000 0.180 224 G HA3 -0.328 3.648 3.960 0.026 0.000 0.180 224 G C -0.335 174.583 174.900 0.030 0.000 1.004 224 G CA -0.583 44.539 45.100 0.036 0.000 0.670 224 G HN -0.130 8.181 8.290 0.069 0.021 0.496 225 N N 1.346 120.064 118.700 0.030 0.000 2.322 225 N HA -0.110 4.639 4.740 0.014 0.000 0.270 225 N C -1.034 174.486 175.510 0.016 0.000 1.286 225 N CA -0.126 52.934 53.050 0.017 0.000 0.948 225 N CB 1.095 39.587 38.487 0.007 0.000 1.164 225 N HN -0.441 7.963 8.380 0.040 0.000 0.551 226 D N -2.236 118.168 120.400 0.007 0.000 2.531 226 D HA 0.158 4.814 4.640 0.028 0.000 0.244 226 D C 0.415 176.715 176.300 0.001 0.000 1.090 226 D CA -0.575 53.434 54.000 0.015 0.000 0.989 226 D CB 2.384 43.194 40.800 0.018 0.000 1.433 226 D HN -0.115 8.254 8.370 -0.002 0.000 0.492 227 V N 0.360 120.293 119.914 0.031 0.000 2.535 227 V HA -0.160 3.934 4.120 -0.044 0.000 0.246 227 V C 0.540 176.628 176.094 -0.010 0.000 1.045 227 V CA 2.184 64.498 62.300 0.023 0.000 1.058 227 V CB 0.570 32.495 31.823 0.171 0.000 0.689 227 V HN 0.311 8.541 8.190 0.066 0.000 0.461 228 I N -0.193 120.377 120.570 -0.001 0.000 2.118 228 I HA -0.514 3.588 4.170 -0.114 0.000 0.241 228 I C 1.495 177.581 176.117 -0.052 0.000 1.070 228 I CA 4.542 65.813 61.300 -0.049 0.000 1.327 228 I CB -0.782 37.207 38.000 -0.018 0.000 1.034 228 I HN -0.090 8.136 8.210 0.027 0.000 0.405 229 E N -2.496 117.686 120.200 -0.029 0.000 2.118 229 E HA -0.365 3.973 4.350 -0.020 0.000 0.195 229 E C 2.324 178.900 176.600 -0.040 0.000 0.992 229 E CA 2.993 59.377 56.400 -0.026 0.000 0.804 229 E CB -0.752 28.939 29.700 -0.016 0.000 0.741 229 E HN 0.328 8.677 8.360 -0.017 0.000 0.458 230 D N -1.648 118.717 120.400 -0.059 0.000 2.277 230 D HA -0.116 4.481 4.640 -0.072 0.000 0.208 230 D C 2.074 178.325 176.300 -0.082 0.000 0.962 230 D CA 2.462 56.412 54.000 -0.083 0.000 0.865 230 D CB 0.256 40.978 40.800 -0.129 0.000 0.939 230 D HN -0.784 7.438 8.370 -0.057 0.114 0.510 231 I N 0.773 121.287 120.570 -0.093 0.000 2.353 231 I HA -0.450 3.665 4.170 -0.092 0.000 0.248 231 I C 1.339 177.426 176.117 -0.049 0.000 1.119 231 I CA 3.719 64.950 61.300 -0.115 0.000 1.417 231 I CB 0.022 37.842 38.000 -0.300 0.000 1.078 231 I HN 0.400 8.297 8.210 -0.093 0.256 0.421 232 K N -3.221 117.158 120.400 -0.036 0.000 2.418 232 K HA -0.126 4.206 4.320 0.019 0.000 0.195 232 K C 1.504 178.104 176.600 0.001 0.000 1.035 232 K CA 1.393 57.679 56.287 -0.001 0.000 1.003 232 K CB -0.599 31.903 32.500 0.003 0.000 0.793 232 K HN -0.296 7.836 8.250 -0.047 0.090 0.494 233 S N -1.488 114.203 115.700 -0.014 0.000 2.388 233 S HA -0.094 4.374 4.470 -0.003 0.000 0.223 233 S C 1.181 175.779 174.600 -0.004 0.000 1.034 233 S CA 2.248 60.442 58.200 -0.011 0.000 0.963 233 S CB 0.803 63.988 63.200 -0.025 0.000 0.827 233 S HN -0.633 7.548 8.310 -0.030 0.111 0.481 234 V N 1.106 121.016 119.914 -0.008 0.000 3.331 234 V HA 0.104 4.229 4.120 0.009 0.000 0.332 234 V C -1.227 174.882 176.094 0.025 0.000 1.341 234 V CA -1.122 61.182 62.300 0.005 0.000 1.218 234 V CB -0.482 31.338 31.823 -0.004 0.000 1.152 234 V HN -0.426 7.751 8.190 -0.022 0.000 0.445 235 N N -0.991 117.727 118.700 0.031 0.000 2.666 235 N HA -0.330 4.444 4.740 0.056 0.000 0.248 235 N C -0.244 175.319 175.510 0.088 0.000 1.118 235 N CA 1.152 54.235 53.050 0.055 0.000 0.722 235 N CB -0.445 38.072 38.487 0.050 0.000 1.050 235 N HN -0.554 7.649 8.380 0.021 0.189 0.550 236 L N 0.658 121.931 121.223 0.084 0.000 2.825 236 L HA -0.098 4.311 4.340 0.115 0.000 0.278 236 L C -2.272 174.755 176.870 0.261 0.000 1.125 236 L CA -0.595 54.331 54.840 0.142 0.000 1.023 236 L CB 0.379 42.500 42.059 0.104 0.000 1.377 236 L HN -0.263 7.964 8.230 0.045 0.030 0.471 237 P HA 0.170 4.711 4.420 0.203 0.000 0.280 237 P C -0.527 176.880 177.300 0.177 0.000 1.244 237 P CA -1.342 61.881 63.100 0.204 0.000 0.784 237 P CB 0.850 32.664 31.700 0.190 0.000 0.913 238 T N -0.080 114.505 114.554 0.051 0.000 2.937 238 T HA -0.222 4.053 4.350 -0.474 -0.210 0.316 238 T C 1.843 176.562 174.700 0.032 0.000 1.079 238 T CA -0.258 61.745 62.100 -0.163 0.000 1.131 238 T CB 0.452 69.220 68.868 -0.167 0.000 1.000 238 T HN 0.071 8.360 8.240 0.081 0.000 0.549 239 V N 3.259 123.160 119.914 -0.021 0.000 2.546 239 V HA -0.430 3.929 4.120 0.398 0.000 0.254 239 V C 1.385 177.558 176.094 0.132 0.000 1.076 239 V CA 3.592 65.979 62.300 0.144 0.000 1.087 239 V CB -0.057 31.741 31.823 -0.041 0.000 0.674 239 V HN 0.045 8.055 8.190 -0.117 0.110 0.470 240 Q N -2.432 117.328 119.800 -0.066 0.000 2.187 240 Q HA -0.208 4.092 4.340 -0.066 0.000 0.199 240 Q C 2.664 178.680 176.000 0.027 0.000 0.957 240 Q CA 2.598 58.380 55.803 -0.035 0.000 0.857 240 Q CB -0.799 27.944 28.738 0.008 0.000 0.929 240 Q HN 0.470 8.641 8.270 -0.114 0.031 0.453 241 E N -0.078 120.168 120.200 0.077 0.000 2.299 241 E HA -0.170 4.215 4.350 0.057 0.000 0.193 241 E C 1.847 178.539 176.600 0.152 0.000 0.998 241 E CA 1.762 58.219 56.400 0.096 0.000 0.851 241 E CB 0.217 29.981 29.700 0.106 0.000 0.795 241 E HN -0.206 8.077 8.360 0.077 0.123 0.492 242 W N 1.050 122.357 121.300 0.011 0.000 2.488 242 W HA -0.245 4.453 4.660 0.063 0.000 0.304 242 W C 0.858 177.395 176.519 0.031 0.000 1.175 242 W CA 3.071 60.438 57.345 0.037 0.000 1.365 242 W CB 0.498 29.981 29.460 0.039 0.000 1.131 242 W HN 0.246 8.494 8.180 0.339 0.136 0.520 243 K N -0.483 119.641 120.400 -0.461 0.000 2.218 243 K HA -0.438 3.059 4.320 -1.372 0.000 0.205 243 K C 1.899 178.255 176.600 -0.407 0.000 1.046 243 K CA 2.891 58.731 56.287 -0.745 0.000 0.933 243 K CB -0.858 31.384 32.500 -0.429 0.000 0.728 243 K HN -0.239 7.905 8.250 0.003 0.107 0.454 244 S N -1.902 113.672 115.700 -0.211 0.000 2.387 244 S HA -0.198 4.184 4.470 -0.146 0.000 0.226 244 S C 0.523 175.045 174.600 -0.130 0.000 1.026 244 S CA 2.940 61.059 58.200 -0.133 0.000 0.972 244 S CB 0.237 63.403 63.200 -0.057 0.000 0.814 244 S HN -0.536 7.570 8.310 -0.131 0.125 0.477 245 N N -1.377 117.273 118.700 -0.084 0.000 2.409 245 N HA -0.060 4.689 4.740 0.015 0.000 0.179 245 N C 0.673 176.156 175.510 -0.044 0.000 1.032 245 N CA 1.400 54.470 53.050 0.033 0.000 0.898 245 N CB 0.828 39.447 38.487 0.219 0.000 0.971 245 N HN -0.345 7.860 8.380 -0.080 0.127 0.441 246 I N 0.824 121.251 120.570 -0.238 0.000 2.598 246 I HA -0.224 3.872 4.170 -0.123 0.000 0.284 246 I C -0.248 175.770 176.117 -0.165 0.000 1.140 246 I CA 1.060 62.211 61.300 -0.249 0.000 1.420 246 I CB -1.110 36.576 38.000 -0.524 0.000 1.387 246 I HN -0.211 7.627 8.210 -0.388 0.139 0.553 247 A N 3.701 126.467 122.820 -0.090 0.000 3.396 247 A HA -0.326 3.967 4.320 -0.045 0.000 0.267 247 A C -0.623 176.903 177.584 -0.097 0.000 1.139 247 A CA 1.531 53.522 52.037 -0.077 0.000 1.115 247 A CB -1.410 17.534 19.000 -0.092 0.000 1.133 247 A HN 0.314 8.437 8.150 -0.045 0.000 0.920 248 R N -1.527 118.897 120.500 -0.127 0.000 2.062 248 R HA 0.074 4.281 4.340 -0.222 0.000 0.218 248 R C 0.685 176.818 176.300 -0.279 0.000 1.161 248 R CA 1.126 57.072 56.100 -0.257 0.000 0.994 248 R CB 1.570 31.630 30.300 -0.400 0.000 0.888 248 R HN -0.266 7.770 8.270 -0.094 0.177 0.442 249 Y N -1.455 118.837 120.300 -0.013 0.000 2.418 249 Y HA 0.134 4.684 4.550 -0.000 0.000 0.327 249 Y C -1.114 174.788 175.900 0.003 0.000 1.309 249 Y CA -0.015 58.085 58.100 0.000 0.000 1.423 249 Y CB 1.169 39.636 38.460 0.011 0.000 1.423 249 Y HN -0.684 7.642 8.280 0.076 0.000 0.532 250 K N -0.874 119.652 120.400 0.209 0.000 2.435 250 K HA 0.205 4.582 4.320 0.095 0.000 0.251 250 K C -1.494 175.160 176.600 0.089 0.000 0.954 250 K CA -1.516 54.837 56.287 0.111 0.000 0.820 250 K CB 1.821 34.366 32.500 0.074 0.000 1.292 250 K HN -0.086 8.319 8.250 0.259 0.000 0.436 251 A N 2.259 125.117 122.820 0.063 0.000 2.583 251 A HA -0.088 4.259 4.320 0.044 0.000 0.249 251 A C -1.030 176.573 177.584 0.033 0.000 1.035 251 A CA 1.463 53.527 52.037 0.044 0.000 0.777 251 A CB -0.569 18.453 19.000 0.036 0.000 0.942 251 A HN 0.519 8.704 8.150 0.059 0.000 0.516 252 S N 2.430 118.142 115.700 0.019 0.000 2.732 252 S HA 0.167 4.646 4.470 0.014 0.000 0.293 252 S C -1.096 173.502 174.600 -0.003 0.000 1.159 252 S CA -0.838 57.367 58.200 0.008 0.000 0.847 252 S CB 1.605 64.807 63.200 0.003 0.000 1.169 252 S HN -0.020 8.298 8.310 0.013 0.000 0.501 253 N N -0.582 118.114 118.700 -0.006 0.000 2.269 253 N HA 0.336 5.069 4.740 -0.012 0.000 0.304 253 N C -1.725 173.775 175.510 -0.016 0.000 1.072 253 N CA -0.230 52.814 53.050 -0.010 0.000 0.802 253 N CB 1.087 39.571 38.487 -0.006 0.000 1.348 253 N HN 0.167 8.545 8.380 -0.004 0.000 0.484 254 I N 0.391 120.949 120.570 -0.019 0.000 2.892 254 I HA 0.289 4.447 4.170 -0.020 0.000 0.306 254 I C -0.359 175.748 176.117 -0.017 0.000 1.078 254 I CA -0.673 60.614 61.300 -0.021 0.000 1.032 254 I CB 1.380 39.362 38.000 -0.031 0.000 1.229 254 I HN 0.100 8.298 8.210 -0.019 0.000 0.435 255 S N 5.439 121.131 115.700 -0.015 0.000 2.558 255 S HA 0.090 4.553 4.470 -0.011 0.000 0.288 255 S C -1.723 172.869 174.600 -0.013 0.000 1.318 255 S CA 0.887 59.080 58.200 -0.012 0.000 1.056 255 S CB 0.636 63.830 63.200 -0.010 0.000 0.853 255 S HN 0.167 8.468 8.310 -0.015 0.000 0.505 256 L N 4.479 125.695 121.223 -0.012 0.000 2.422 256 L HA 0.566 4.898 4.340 -0.014 0.000 0.264 256 L C -0.597 176.266 176.870 -0.011 0.000 0.984 256 L CA -0.174 54.658 54.840 -0.013 0.000 0.819 256 L CB 2.224 44.273 42.059 -0.016 0.000 1.330 256 L HN 0.431 8.655 8.230 -0.011 0.000 0.410 257 G N 2.777 111.570 108.800 -0.011 0.000 2.494 257 G HA2 0.353 4.308 3.960 -0.008 0.000 0.270 257 G HA3 0.353 4.308 3.960 -0.009 0.000 0.270 257 G C -1.685 173.209 174.900 -0.011 0.000 1.423 257 G CA -0.427 44.667 45.100 -0.009 0.000 1.055 257 G HN 0.642 8.924 8.290 -0.012 0.000 0.536 258 S N -2.753 112.941 115.700 -0.010 0.000 2.570 258 S HA 0.366 4.828 4.470 -0.013 0.000 0.286 258 S C -2.055 172.540 174.600 -0.009 0.000 1.143 258 S CA -0.259 57.934 58.200 -0.011 0.000 0.921 258 S CB 1.389 64.583 63.200 -0.010 0.000 1.108 258 S HN 0.193 8.498 8.310 -0.008 0.000 0.456 259 V N 6.252 126.159 119.914 -0.011 0.000 2.812 259 V HA 0.097 4.212 4.120 -0.008 0.000 0.280 259 V C -0.616 175.471 176.094 -0.011 0.000 1.324 259 V CA -0.185 62.110 62.300 -0.009 0.000 0.933 259 V CB 1.322 33.141 31.823 -0.007 0.000 1.091 259 V HN 0.792 8.974 8.190 -0.013 0.000 0.455 260 E N 0.000 120.194 120.200 -0.010 0.000 2.725 260 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 260 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 260 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 260 E HN 0.000 8.355 8.360 -0.009 0.000 0.440