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 1q6a_1_B DATA FIRST_RESID 201 DATA SEQUENCE AMARMSPADK RKLLDELRSI YRTIVLEYFN TDAKVNERID EFVSKAFFAD DATA SEQUENCE ISVSQVLEIH VELMDTFSKQ LKLEGRSEDI LLDYRLTLID VIAHLCEMYR DATA SEQUENCE RSIPREV 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 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A C 0.000 177.584 177.584 0.000 0.000 1.274 201 A CA 0.000 52.037 52.037 0.000 0.000 0.836 201 A CB 0.000 19.000 19.000 0.000 0.000 0.831 202 M N 2.290 121.890 119.600 0.000 0.000 2.551 202 M HA 0.255 4.736 4.480 0.000 0.000 0.252 202 M C -1.196 175.104 176.300 0.001 0.000 1.219 202 M CA -0.762 54.538 55.300 0.000 0.000 0.978 202 M CB 0.267 32.867 32.600 0.001 0.000 1.533 202 M HN -0.036 8.254 8.290 0.000 0.000 0.474 203 A N 0.551 123.371 122.820 0.000 0.000 2.453 203 A HA -0.221 4.099 4.320 0.001 0.000 0.293 203 A C -0.176 177.408 177.584 0.001 0.000 1.022 203 A CA 0.905 52.942 52.037 0.000 0.000 1.078 203 A CB -0.357 18.643 19.000 0.000 0.000 0.846 203 A HN -0.206 7.844 8.150 0.000 0.100 0.473 204 R N 5.013 125.514 120.500 0.001 0.000 2.790 204 R HA 0.133 4.474 4.340 0.001 0.000 0.274 204 R C -0.711 175.590 176.300 0.001 0.000 1.334 204 R CA -0.434 55.667 56.100 0.001 0.000 1.543 204 R CB -0.632 29.669 30.300 0.002 0.000 1.154 204 R HN 0.461 8.731 8.270 0.001 0.000 0.601 205 M N 4.197 123.798 119.600 0.001 0.000 2.100 205 M HA -0.107 4.461 4.480 0.002 -0.087 0.254 205 M C -0.587 175.714 176.300 0.002 0.000 1.106 205 M CA 1.869 57.170 55.300 0.002 0.000 1.127 205 M CB 0.906 33.507 32.600 0.001 0.000 1.263 205 M HN 0.057 8.347 8.290 0.001 0.000 0.427 206 S N -3.332 112.369 115.700 0.001 0.000 3.614 206 S HA -0.268 4.202 4.470 0.000 0.000 0.757 206 S C -1.318 173.283 174.600 0.002 0.000 1.888 206 S CA 0.019 58.220 58.200 0.001 0.000 1.860 206 S CB -1.178 62.024 63.200 0.002 0.000 0.338 206 S HN -0.080 8.231 8.310 0.000 0.000 0.991 207 P HA -0.130 4.291 4.420 0.001 0.000 0.231 207 P C 0.237 177.540 177.300 0.005 0.000 1.158 207 P CA 1.797 64.899 63.100 0.002 0.000 0.763 207 P CB -0.222 31.479 31.700 0.002 0.000 0.805 208 A N -0.346 122.477 122.820 0.005 0.000 1.917 208 A HA -0.360 3.965 4.320 0.008 0.000 0.219 208 A C 1.817 179.405 177.584 0.006 0.000 1.182 208 A CA 3.167 55.208 52.037 0.006 0.000 0.633 208 A CB -1.027 17.977 19.000 0.006 0.000 0.819 208 A HN 0.178 8.237 8.150 0.004 0.093 0.448 209 D N -2.349 118.054 120.400 0.005 0.000 2.116 209 D HA -0.360 4.282 4.640 0.004 0.000 0.193 209 D C 2.428 178.731 176.300 0.006 0.000 0.998 209 D CA 3.882 57.885 54.000 0.005 0.000 0.836 209 D CB -0.459 40.345 40.800 0.006 0.000 0.951 209 D HN -0.516 7.848 8.370 0.005 0.009 0.449 210 K N -0.447 119.957 120.400 0.006 0.000 2.147 210 K HA -0.293 4.031 4.320 0.006 0.000 0.205 210 K C 2.593 179.197 176.600 0.006 0.000 1.049 210 K CA 2.531 58.821 56.287 0.005 0.000 0.936 210 K CB -0.138 32.364 32.500 0.003 0.000 0.722 210 K HN -0.389 7.769 8.250 0.006 0.095 0.446 211 R N -1.069 119.436 120.500 0.009 0.000 2.073 211 R HA -0.267 4.084 4.340 0.018 0.000 0.234 211 R C 2.481 178.790 176.300 0.016 0.000 1.134 211 R CA 2.363 58.472 56.100 0.015 0.000 0.952 211 R CB -0.647 29.662 30.300 0.015 0.000 0.850 211 R HN -0.371 7.770 8.270 0.008 0.134 0.433 212 K N 0.797 121.204 120.400 0.011 0.000 2.103 212 K HA -0.226 4.329 4.320 0.014 -0.227 0.207 212 K C 2.711 179.316 176.600 0.008 0.000 1.048 212 K CA 3.262 59.555 56.287 0.010 0.000 0.930 212 K CB -0.388 32.114 32.500 0.005 0.000 0.716 212 K HN 0.195 8.384 8.250 0.009 0.066 0.444 213 L N -1.951 119.272 121.223 0.001 0.000 2.083 213 L HA -0.321 4.009 4.340 -0.017 0.000 0.209 213 L C 1.586 178.449 176.870 -0.011 0.000 1.083 213 L CA 3.009 57.843 54.840 -0.011 0.000 0.752 213 L CB -0.170 41.883 42.059 -0.011 0.000 0.899 213 L HN 0.175 8.201 8.230 0.002 0.205 0.433 214 L N -2.157 119.068 121.223 0.005 0.000 2.095 214 L HA -0.400 3.939 4.340 -0.001 0.000 0.204 214 L C 2.143 179.048 176.870 0.058 0.000 1.080 214 L CA 2.887 57.740 54.840 0.023 0.000 0.759 214 L CB -0.958 41.121 42.059 0.034 0.000 0.914 214 L HN -0.569 7.520 8.230 0.008 0.146 0.439 215 D N 0.004 120.433 120.400 0.048 0.000 2.133 215 D HA -0.358 4.322 4.640 0.068 0.000 0.195 215 D C 2.737 179.079 176.300 0.070 0.000 0.997 215 D CA 3.907 57.941 54.000 0.057 0.000 0.840 215 D CB -0.659 40.163 40.800 0.036 0.000 0.947 215 D HN 0.531 8.730 8.370 0.034 0.191 0.452 216 E N -0.503 119.729 120.200 0.053 0.000 2.051 216 E HA -0.227 4.159 4.350 0.060 0.000 0.192 216 E C 2.554 179.222 176.600 0.114 0.000 0.991 216 E CA 2.284 58.721 56.400 0.061 0.000 0.799 216 E CB -0.611 29.105 29.700 0.026 0.000 0.748 216 E HN -0.339 8.038 8.360 0.034 0.004 0.449 217 L N -1.018 120.270 121.223 0.108 0.000 2.081 217 L HA -0.457 4.043 4.340 0.267 0.000 0.212 217 L C 2.254 179.358 176.870 0.391 0.000 1.080 217 L CA 3.697 58.670 54.840 0.221 0.000 0.754 217 L CB -0.695 41.385 42.059 0.036 0.000 0.893 217 L HN -0.430 7.762 8.230 0.053 0.070 0.433 218 R N -0.726 119.935 120.500 0.268 0.000 2.073 218 R HA -0.425 4.132 4.340 0.361 0.000 0.234 218 R C 2.372 178.802 176.300 0.216 0.000 1.134 218 R CA 3.808 60.066 56.100 0.263 0.000 0.952 218 R CB -0.399 29.998 30.300 0.162 0.000 0.850 218 R HN 0.465 8.628 8.270 0.186 0.219 0.433 219 S N -0.419 115.375 115.700 0.157 0.000 2.368 219 S HA -0.226 4.299 4.470 0.091 0.000 0.224 219 S C 2.380 177.066 174.600 0.144 0.000 1.029 219 S CA 3.361 61.630 58.200 0.116 0.000 0.988 219 S CB -0.076 63.171 63.200 0.078 0.000 0.838 219 S HN -0.454 7.861 8.310 0.140 0.078 0.462 220 I N 2.044 122.729 120.570 0.191 0.000 2.142 220 I HA -0.494 3.763 4.170 0.144 0.000 0.240 220 I C 1.691 177.952 176.117 0.240 0.000 1.078 220 I CA 4.272 65.697 61.300 0.209 0.000 1.343 220 I CB -0.054 38.105 38.000 0.265 0.000 1.046 220 I HN 0.724 8.933 8.210 0.196 0.119 0.405 221 Y N -0.113 120.259 120.300 0.119 0.000 2.114 221 Y HA -0.510 3.833 4.550 -0.345 0.000 0.282 221 Y C 1.580 177.447 175.900 -0.055 0.000 1.165 221 Y CA 1.851 59.894 58.100 -0.095 0.000 1.148 221 Y CB -0.541 37.910 38.460 -0.015 0.000 0.972 221 Y HN 0.572 9.008 8.280 0.490 0.138 0.504 222 R N -2.727 117.810 120.500 0.061 0.000 2.117 222 R HA -0.418 3.900 4.340 -0.036 0.000 0.243 222 R C 2.284 178.606 176.300 0.037 0.000 1.143 222 R CA 3.744 59.861 56.100 0.028 0.000 0.968 222 R CB -0.484 29.878 30.300 0.103 0.000 0.863 222 R HN -0.032 8.238 8.270 0.182 0.109 0.444 223 T N 1.212 115.800 114.554 0.057 0.000 2.867 223 T HA -0.233 4.150 4.350 0.055 0.000 0.268 223 T C 1.342 176.052 174.700 0.018 0.000 1.057 223 T CA 4.211 66.340 62.100 0.048 0.000 1.136 223 T CB -0.551 68.353 68.868 0.059 0.000 0.874 223 T HN -0.374 7.780 8.240 0.089 0.139 0.466 224 I N 1.768 122.338 120.570 -0.001 0.000 2.113 224 I HA -0.437 3.733 4.170 -0.001 0.000 0.238 224 I C 1.529 177.597 176.117 -0.081 0.000 1.070 224 I CA 2.566 63.847 61.300 -0.031 0.000 1.332 224 I CB -1.537 36.438 38.000 -0.042 0.000 1.044 224 I HN -0.113 7.967 8.210 0.029 0.147 0.402 225 V N -1.590 118.163 119.914 -0.268 0.000 2.568 225 V HA -0.371 3.476 4.120 -0.455 0.000 0.253 225 V C 1.804 177.773 176.094 -0.209 0.000 1.072 225 V CA 4.527 66.546 62.300 -0.469 0.000 1.084 225 V CB -0.581 30.652 31.823 -0.983 0.000 0.676 225 V HN -0.435 7.567 8.190 -0.315 0.000 0.469 226 L N -3.820 117.363 121.223 -0.068 0.000 2.095 226 L HA -0.260 4.123 4.340 0.071 0.000 0.204 226 L C 1.170 178.084 176.870 0.074 0.000 1.080 226 L CA 2.205 57.073 54.840 0.047 0.000 0.759 226 L CB 0.379 42.485 42.059 0.079 0.000 0.914 226 L HN -0.690 7.359 8.230 -0.074 0.137 0.439 227 E N -4.312 115.923 120.200 0.058 0.000 2.481 227 E HA -0.003 4.381 4.350 0.056 0.000 0.198 227 E C 2.430 179.056 176.600 0.043 0.000 1.027 227 E CA 0.332 56.762 56.400 0.051 0.000 0.900 227 E CB 0.747 30.464 29.700 0.028 0.000 0.993 227 E HN 0.154 8.333 8.360 0.037 0.203 0.482 228 Y N 3.000 123.233 120.300 -0.111 0.000 2.114 228 Y HA -0.350 4.045 4.550 -0.258 0.000 0.282 228 Y C -0.020 175.674 175.900 -0.344 0.000 1.165 228 Y CA 3.918 61.864 58.100 -0.257 0.000 1.148 228 Y CB 0.079 38.338 38.460 -0.335 0.000 0.972 228 Y HN 0.718 8.934 8.280 0.138 0.146 0.504 229 F N -4.479 115.414 119.950 -0.095 0.000 2.663 229 F HA 0.075 4.434 4.527 -0.280 0.000 0.299 229 F C -0.549 175.197 175.800 -0.090 0.000 1.143 229 F CA -0.069 57.844 58.000 -0.146 0.000 1.387 229 F CB -0.789 38.190 39.000 -0.036 0.000 1.019 229 F HN -0.028 8.451 8.300 0.299 0.000 0.523 230 N N 0.223 118.936 118.700 0.023 0.000 2.229 230 N HA -0.155 4.617 4.740 0.055 0.000 0.242 230 N C 0.273 175.780 175.510 -0.006 0.000 1.327 230 N CA 0.501 53.563 53.050 0.021 0.000 0.896 230 N CB 0.505 38.993 38.487 0.002 0.000 1.129 230 N HN -0.286 7.834 8.380 -0.035 0.240 0.490 231 T N -7.982 106.571 114.554 -0.002 0.000 3.026 231 T HA 0.152 4.494 4.350 -0.014 0.000 0.245 231 T C -0.408 174.281 174.700 -0.018 0.000 1.004 231 T CA 0.972 63.067 62.100 -0.008 0.000 1.069 231 T CB 0.884 69.754 68.868 0.004 0.000 1.005 231 T HN -0.173 8.071 8.240 0.006 0.000 0.472 232 D N -0.625 119.767 120.400 -0.013 0.000 2.516 232 D HA 0.076 4.704 4.640 -0.020 0.000 0.241 232 D C -0.764 175.529 176.300 -0.013 0.000 1.246 232 D CA -0.322 53.670 54.000 -0.014 0.000 0.808 232 D CB 1.527 42.323 40.800 -0.007 0.000 1.147 232 D HN -0.201 8.175 8.370 -0.007 -0.009 0.527 233 A N 0.833 123.646 122.820 -0.011 0.000 2.540 233 A HA -0.096 4.224 4.320 -0.001 0.000 0.239 233 A C 0.227 177.803 177.584 -0.014 0.000 1.061 233 A CA 0.915 52.948 52.037 -0.007 0.000 0.758 233 A CB 0.614 19.614 19.000 -0.000 0.000 0.991 233 A HN -0.051 8.236 8.150 -0.011 -0.144 0.502 234 K N 3.698 124.094 120.400 -0.007 0.000 2.278 234 K HA -0.077 4.235 4.320 -0.014 0.000 0.237 234 K C -0.283 176.311 176.600 -0.009 0.000 1.229 234 K CA -0.081 56.201 56.287 -0.008 0.000 1.155 234 K CB -2.653 29.847 32.500 -0.001 0.000 1.590 234 K HN 0.189 8.438 8.250 -0.001 0.000 0.290 235 V N 2.305 122.206 119.914 -0.021 0.000 2.490 235 V HA -0.445 3.669 4.120 -0.011 0.000 0.250 235 V C 1.290 177.360 176.094 -0.041 0.000 1.061 235 V CA 3.017 65.302 62.300 -0.025 0.000 1.064 235 V CB -0.343 31.463 31.823 -0.030 0.000 0.670 235 V HN -0.210 7.913 8.190 -0.030 0.049 0.461 236 N N -0.369 118.307 118.700 -0.040 0.000 2.061 236 N HA -0.408 4.286 4.740 -0.075 0.000 0.193 236 N C 1.873 177.378 175.510 -0.009 0.000 1.030 236 N CA 3.769 56.799 53.050 -0.034 0.000 0.856 236 N CB -0.604 37.881 38.487 -0.004 0.000 1.023 236 N HN 0.385 8.729 8.380 -0.035 0.016 0.424 237 E N -1.102 119.099 120.200 0.002 0.000 2.153 237 E HA -0.290 4.072 4.350 0.021 0.000 0.194 237 E C 2.693 179.306 176.600 0.023 0.000 0.988 237 E CA 2.941 59.350 56.400 0.015 0.000 0.811 237 E CB -0.822 28.886 29.700 0.013 0.000 0.746 237 E HN -0.436 7.923 8.360 -0.002 0.000 0.466 238 R N -0.495 120.015 120.500 0.016 0.000 2.057 238 R HA -0.169 4.200 4.340 0.048 0.000 0.229 238 R C 2.682 179.010 176.300 0.048 0.000 1.136 238 R CA 1.951 58.071 56.100 0.034 0.000 0.952 238 R CB -0.240 30.073 30.300 0.022 0.000 0.848 238 R HN -0.689 7.461 8.270 0.004 0.122 0.430 239 I N 0.074 120.638 120.570 -0.010 0.000 2.361 239 I HA -0.498 3.652 4.170 -0.033 0.000 0.251 239 I C 1.614 177.769 176.117 0.063 0.000 1.133 239 I CA 4.100 65.377 61.300 -0.038 0.000 1.413 239 I CB -0.595 37.269 38.000 -0.227 0.000 1.073 239 I HN 0.956 8.997 8.210 -0.037 0.147 0.424 240 D N 0.710 121.141 120.400 0.052 0.000 2.097 240 D HA -0.345 4.345 4.640 0.084 0.000 0.195 240 D C 1.945 178.301 176.300 0.093 0.000 0.989 240 D CA 3.857 57.901 54.000 0.074 0.000 0.827 240 D CB -0.280 40.552 40.800 0.054 0.000 0.966 240 D HN 0.348 8.511 8.370 0.026 0.222 0.456 241 E N 0.430 120.683 120.200 0.087 0.000 2.110 241 E HA -0.302 4.072 4.350 0.040 0.000 0.193 241 E C 2.072 178.727 176.600 0.091 0.000 0.988 241 E CA 2.991 59.434 56.400 0.071 0.000 0.804 241 E CB -0.245 29.493 29.700 0.063 0.000 0.745 241 E HN -0.710 7.697 8.360 0.078 0.000 0.458 242 F N 0.536 120.484 119.950 -0.003 0.000 2.084 242 F HA -0.384 4.141 4.527 -0.003 0.000 0.296 242 F C 1.486 177.284 175.800 -0.002 0.000 1.111 242 F CA 4.106 62.097 58.000 -0.015 0.000 1.224 242 F CB 0.274 39.239 39.000 -0.058 0.000 0.991 242 F HN -0.578 7.782 8.300 0.261 0.097 0.471 243 V N -1.196 118.859 119.914 0.234 0.000 2.490 243 V HA -0.612 3.583 4.120 0.125 0.000 0.250 243 V C 1.929 178.091 176.094 0.112 0.000 1.061 243 V CA 4.979 67.358 62.300 0.131 0.000 1.064 243 V CB -0.117 31.772 31.823 0.111 0.000 0.670 243 V HN 0.717 8.956 8.190 0.279 0.118 0.461 244 S N 1.308 117.084 115.700 0.128 0.000 2.362 244 S HA -0.216 4.464 4.470 0.350 0.000 0.221 244 S C 1.802 176.517 174.600 0.192 0.000 1.032 244 S CA 3.776 62.104 58.200 0.214 0.000 0.973 244 S CB -0.251 63.038 63.200 0.149 0.000 0.849 244 S HN 0.424 8.579 8.310 0.107 0.219 0.465 245 K N 2.671 123.088 120.400 0.027 0.000 2.057 245 K HA -0.278 4.054 4.320 0.020 0.000 0.207 245 K C 2.196 178.780 176.600 -0.026 0.000 1.049 245 K CA 3.353 59.624 56.287 -0.028 0.000 0.931 245 K CB -0.169 32.250 32.500 -0.136 0.000 0.714 245 K HN 0.292 8.414 8.250 -0.011 0.121 0.440 246 A N -0.707 122.027 122.820 -0.144 0.000 1.877 246 A HA -0.269 3.959 4.320 -0.152 0.000 0.216 246 A C 1.100 178.763 177.584 0.130 0.000 1.186 246 A CA 3.338 55.311 52.037 -0.107 0.000 0.620 246 A CB -0.677 18.193 19.000 -0.216 0.000 0.822 246 A HN 0.304 8.309 8.150 -0.242 0.000 0.443 247 F N -0.034 119.974 119.950 0.096 0.000 2.206 247 F HA -0.165 4.552 4.527 0.317 0.000 0.298 247 F C 1.937 177.820 175.800 0.137 0.000 1.090 247 F CA 1.243 59.371 58.000 0.214 0.000 1.323 247 F CB 0.295 39.441 39.000 0.244 0.000 1.028 247 F HN -0.667 7.811 8.300 0.296 0.000 0.492 248 F N 1.774 121.543 119.950 -0.302 0.000 2.113 248 F HA -0.329 3.805 4.527 -0.655 0.000 0.297 248 F C 1.195 176.822 175.800 -0.289 0.000 1.103 248 F CA 3.107 60.870 58.000 -0.395 0.000 1.248 248 F CB 0.582 39.479 39.000 -0.172 0.000 0.999 248 F HN 0.386 8.624 8.300 0.234 0.202 0.475 249 A N -1.767 121.097 122.820 0.074 0.000 2.416 249 A HA 0.002 4.345 4.320 0.038 0.000 0.252 249 A C -1.867 175.682 177.584 -0.059 0.000 1.353 249 A CA -0.800 51.248 52.037 0.018 0.000 0.996 249 A CB -1.525 17.491 19.000 0.027 0.000 0.961 249 A HN 0.335 8.423 8.150 0.118 0.133 0.523 250 D N -1.975 118.339 120.400 -0.143 0.000 2.859 250 D HA -0.431 4.150 4.640 -0.098 0.000 0.215 250 D C -0.885 175.397 176.300 -0.029 0.000 1.253 250 D CA 1.180 55.118 54.000 -0.104 0.000 0.673 250 D CB -1.428 39.295 40.800 -0.129 0.000 0.941 250 D HN -0.730 7.359 8.370 -0.263 0.124 0.394 251 I N -1.185 119.396 120.570 0.017 0.000 2.577 251 I HA 0.062 4.236 4.170 0.006 0.000 0.300 251 I C -0.531 175.622 176.117 0.060 0.000 0.990 251 I CA -0.246 61.069 61.300 0.025 0.000 1.283 251 I CB 1.390 39.391 38.000 0.000 0.000 1.411 251 I HN 0.045 8.300 8.210 0.047 -0.017 0.515 252 S N 1.053 116.780 115.700 0.045 0.000 2.617 252 S HA 0.130 4.639 4.470 0.065 0.000 0.283 252 S C 1.499 176.145 174.600 0.076 0.000 1.189 252 S CA -2.002 56.232 58.200 0.057 0.000 1.036 252 S CB 1.715 64.935 63.200 0.034 0.000 1.014 252 S HN -0.018 8.310 8.310 0.031 0.000 0.522 253 V N 4.217 124.186 119.914 0.091 0.000 2.380 253 V HA -0.423 3.762 4.120 0.107 0.000 0.251 253 V C 1.346 177.485 176.094 0.074 0.000 1.063 253 V CA 3.388 65.743 62.300 0.092 0.000 1.055 253 V CB -0.025 31.851 31.823 0.087 0.000 0.657 253 V HN 0.600 8.844 8.190 0.090 0.000 0.455 254 S N -1.646 114.091 115.700 0.063 0.000 2.383 254 S HA -0.436 4.072 4.470 0.063 0.000 0.229 254 S C 2.101 176.745 174.600 0.073 0.000 1.030 254 S CA 3.135 61.372 58.200 0.062 0.000 1.002 254 S CB -0.460 62.769 63.200 0.050 0.000 0.829 254 S HN -0.406 7.926 8.310 0.057 0.013 0.467 255 Q N 1.550 121.391 119.800 0.068 0.000 2.061 255 Q HA -0.209 4.173 4.340 0.070 0.000 0.204 255 Q C 2.700 178.764 176.000 0.105 0.000 0.984 255 Q CA 2.801 58.647 55.803 0.072 0.000 0.846 255 Q CB -0.665 28.102 28.738 0.048 0.000 0.902 255 Q HN -0.442 7.747 8.270 0.060 0.117 0.421 256 V N 0.241 120.222 119.914 0.113 0.000 2.490 256 V HA -0.426 3.819 4.120 0.209 0.000 0.250 256 V C 2.153 178.352 176.094 0.175 0.000 1.061 256 V CA 3.565 65.961 62.300 0.160 0.000 1.064 256 V CB -0.455 31.460 31.823 0.155 0.000 0.670 256 V HN -0.722 7.524 8.190 0.093 0.000 0.461 257 L N -1.193 120.113 121.223 0.137 0.000 2.042 257 L HA -0.470 3.966 4.340 0.159 0.000 0.210 257 L C 2.370 179.367 176.870 0.212 0.000 1.076 257 L CA 3.429 58.364 54.840 0.158 0.000 0.749 257 L CB -1.161 40.962 42.059 0.106 0.000 0.893 257 L HN -0.452 7.732 8.230 0.108 0.110 0.432 258 E N -0.375 119.923 120.200 0.165 0.000 2.046 258 E HA -0.311 4.120 4.350 0.135 0.000 0.190 258 E C 2.579 179.286 176.600 0.179 0.000 0.982 258 E CA 3.177 59.665 56.400 0.147 0.000 0.800 258 E CB -0.105 29.659 29.700 0.107 0.000 0.756 258 E HN -0.489 7.852 8.360 0.139 0.102 0.449 259 I N -0.446 120.253 120.570 0.216 0.000 2.335 259 I HA -0.409 3.884 4.170 0.206 0.000 0.251 259 I C 2.189 178.510 176.117 0.340 0.000 1.129 259 I CA 4.029 65.489 61.300 0.268 0.000 1.402 259 I CB -0.258 37.940 38.000 0.329 0.000 1.069 259 I HN -0.113 8.217 8.210 0.200 0.000 0.424 260 H N 0.860 120.103 119.070 0.288 0.000 2.299 260 H HA -0.254 4.547 4.556 0.408 0.000 0.302 260 H C 1.976 177.416 175.328 0.188 0.000 1.078 260 H CA 4.491 60.720 56.048 0.302 0.000 1.323 260 H CB 0.039 29.953 29.762 0.253 0.000 1.381 260 H HN -0.121 8.286 8.280 0.414 0.121 0.498 261 V N -0.246 119.744 119.914 0.127 0.000 2.278 261 V HA -0.674 3.440 4.120 -0.010 0.000 0.251 261 V C 2.065 178.165 176.094 0.010 0.000 1.062 261 V CA 4.643 66.967 62.300 0.039 0.000 1.038 261 V CB -0.333 31.548 31.823 0.098 0.000 0.646 261 V HN 0.126 8.424 8.190 0.270 0.054 0.447 262 E N -0.735 119.499 120.200 0.058 0.000 2.077 262 E HA -0.368 4.005 4.350 0.038 0.000 0.193 262 E C 2.452 179.079 176.600 0.044 0.000 0.989 262 E CA 3.111 59.542 56.400 0.052 0.000 0.800 262 E CB 0.109 29.855 29.700 0.077 0.000 0.746 262 E HN 0.168 8.476 8.360 0.098 0.111 0.452 263 L N 0.893 122.153 121.223 0.062 0.000 1.988 263 L HA -0.303 4.098 4.340 0.101 0.000 0.207 263 L C 1.861 178.836 176.870 0.176 0.000 1.071 263 L CA 3.475 58.380 54.840 0.108 0.000 0.744 263 L CB 0.029 42.128 42.059 0.066 0.000 0.893 263 L HN 0.210 8.300 8.230 0.084 0.191 0.433 264 M N -2.685 116.886 119.600 -0.048 0.000 2.195 264 M HA -0.453 4.082 4.480 0.091 0.000 0.260 264 M C 2.822 179.154 176.300 0.053 0.000 1.066 264 M CA 2.189 57.464 55.300 -0.042 0.000 1.089 264 M CB -1.953 30.464 32.600 -0.305 0.000 1.377 264 M HN 0.919 8.939 8.290 -0.234 0.129 0.411 265 D N -0.358 120.056 120.400 0.022 0.000 2.097 265 D HA -0.198 4.451 4.640 0.016 0.000 0.197 265 D C 2.339 178.652 176.300 0.022 0.000 0.984 265 D CA 3.513 57.525 54.000 0.021 0.000 0.826 265 D CB -0.071 40.736 40.800 0.012 0.000 0.973 265 D HN -0.021 8.131 8.370 -0.001 0.218 0.460 266 T N 2.457 117.016 114.554 0.009 0.000 2.652 266 T HA -0.355 3.947 4.350 -0.080 0.000 0.267 266 T C 2.389 177.018 174.700 -0.119 0.000 1.039 266 T CA 4.596 66.644 62.100 -0.086 0.000 1.153 266 T CB -0.177 68.590 68.868 -0.169 0.000 0.863 266 T HN 0.014 8.080 8.240 0.028 0.191 0.428 267 F N 0.795 120.735 119.950 -0.015 0.000 2.216 267 F HA -0.155 4.541 4.527 0.014 -0.160 0.300 267 F C 2.361 178.148 175.800 -0.022 0.000 1.085 267 F CA 3.407 61.411 58.000 0.007 0.000 1.326 267 F CB -0.686 38.361 39.000 0.077 0.000 1.027 267 F HN 0.634 8.982 8.300 0.257 0.106 0.497 268 S N -0.567 115.210 115.700 0.128 0.000 2.359 268 S HA -0.353 4.140 4.470 0.038 0.000 0.224 268 S C 2.051 176.662 174.600 0.019 0.000 1.035 268 S CA 3.778 62.007 58.200 0.048 0.000 1.018 268 S CB -0.594 62.620 63.200 0.023 0.000 0.876 268 S HN -0.283 7.984 8.310 0.136 0.125 0.448 269 K N -0.350 120.049 120.400 -0.001 0.000 2.147 269 K HA -0.379 3.933 4.320 -0.013 0.000 0.205 269 K C 2.465 179.052 176.600 -0.022 0.000 1.049 269 K CA 3.090 59.365 56.287 -0.019 0.000 0.936 269 K CB -0.393 32.086 32.500 -0.036 0.000 0.722 269 K HN -0.621 7.627 8.250 -0.003 0.000 0.446 270 Q N -0.063 119.721 119.800 -0.026 0.000 1.941 270 Q HA -0.327 3.988 4.340 -0.040 0.000 0.201 270 Q C 2.476 178.486 176.000 0.016 0.000 0.982 270 Q CA 3.246 59.037 55.803 -0.020 0.000 0.839 270 Q CB 0.119 28.836 28.738 -0.034 0.000 0.904 270 Q HN -0.634 7.484 8.270 -0.028 0.136 0.427 271 L N -1.211 120.039 121.223 0.045 0.000 2.064 271 L HA -0.424 3.934 4.340 0.031 0.000 0.216 271 L C 2.325 179.197 176.870 0.004 0.000 1.077 271 L CA 2.965 57.820 54.840 0.025 0.000 0.766 271 L CB -1.336 40.726 42.059 0.006 0.000 0.890 271 L HN 0.344 8.622 8.230 0.079 0.000 0.435 272 K N -1.875 118.525 120.400 -0.001 0.000 2.074 272 K HA -0.314 4.001 4.320 -0.009 0.000 0.209 272 K C 3.301 179.897 176.600 -0.007 0.000 1.048 272 K CA 3.246 59.529 56.287 -0.007 0.000 0.926 272 K CB -0.306 32.190 32.500 -0.008 0.000 0.713 272 K HN -0.648 7.599 8.250 0.002 0.005 0.444 273 L N -1.232 119.987 121.223 -0.007 0.000 2.217 273 L HA -0.218 4.117 4.340 -0.008 0.000 0.211 273 L C 1.629 178.497 176.870 -0.003 0.000 1.107 273 L CA 2.261 57.097 54.840 -0.007 0.000 0.783 273 L CB -0.232 41.820 42.059 -0.012 0.000 0.919 273 L HN 0.009 8.135 8.230 -0.007 0.099 0.442 274 E N -2.902 117.299 120.200 0.002 0.000 2.481 274 E HA -0.015 4.338 4.350 0.006 0.000 0.195 274 E C 1.325 177.924 176.600 -0.001 0.000 1.047 274 E CA -0.723 55.681 56.400 0.006 0.000 0.867 274 E CB -0.593 29.118 29.700 0.018 0.000 0.858 274 E HN -0.132 8.075 8.360 0.004 0.154 0.513 275 G N -0.441 108.357 108.800 -0.004 0.000 2.361 275 G HA2 -0.412 3.542 3.960 -0.009 0.000 0.294 275 G HA3 -0.412 3.544 3.960 -0.007 0.000 0.294 275 G C -0.379 174.515 174.900 -0.011 0.000 1.004 275 G CA 1.291 46.386 45.100 -0.008 0.000 0.870 275 G HN -0.265 7.834 8.290 -0.004 0.189 0.510 276 R N -0.992 119.500 120.500 -0.013 0.000 1.222 276 R HA 0.046 4.374 4.340 -0.019 0.000 0.089 276 R C 0.006 176.288 176.300 -0.030 0.000 1.314 276 R CA -0.510 55.578 56.100 -0.021 0.000 2.025 276 R CB 0.809 31.096 30.300 -0.021 0.000 0.991 276 R HN -0.466 7.772 8.270 -0.010 0.026 0.686 277 S N -0.625 115.048 115.700 -0.044 0.000 2.511 277 S HA 0.202 4.646 4.470 -0.044 0.000 0.233 277 S C -0.628 173.924 174.600 -0.080 0.000 1.104 277 S CA -0.350 57.818 58.200 -0.053 0.000 1.129 277 S CB 0.508 63.677 63.200 -0.051 0.000 1.159 277 S HN -0.315 7.965 8.310 -0.050 0.000 0.451 278 E N 5.591 125.744 120.200 -0.078 0.000 2.462 278 E HA -0.570 3.703 4.350 -0.129 0.000 0.215 278 E C 0.561 177.065 176.600 -0.160 0.000 1.091 278 E CA 2.624 58.955 56.400 -0.114 0.000 0.871 278 E CB -0.264 29.387 29.700 -0.081 0.000 0.774 278 E HN 0.628 8.953 8.360 -0.057 0.000 0.519 279 D N -0.379 119.946 120.400 -0.125 0.000 2.157 279 D HA -0.382 4.196 4.640 -0.104 0.000 0.191 279 D C 2.079 178.260 176.300 -0.197 0.000 1.004 279 D CA 3.046 56.970 54.000 -0.126 0.000 0.854 279 D CB -0.667 40.077 40.800 -0.094 0.000 0.936 279 D HN -0.644 7.499 8.370 -0.096 0.169 0.446 280 I N -0.640 119.782 120.570 -0.246 0.000 2.163 280 I HA -0.311 3.970 4.170 -0.278 -0.278 0.243 280 I C 2.290 177.926 176.117 -0.802 0.000 1.085 280 I CA 3.032 64.115 61.300 -0.363 0.000 1.347 280 I CB 0.167 38.003 38.000 -0.274 0.000 1.044 280 I HN -0.457 7.634 8.210 -0.196 0.002 0.408 281 L N -0.968 119.758 121.223 -0.828 0.000 2.275 281 L HA -0.171 2.695 4.340 -2.456 0.000 0.215 281 L C 1.308 177.848 176.870 -0.552 0.000 1.119 281 L CA 2.464 56.646 54.840 -1.097 0.000 0.790 281 L CB -0.135 41.636 42.059 -0.480 0.000 0.919 281 L HN -0.120 7.727 8.230 -0.502 0.082 0.443 282 L N -2.429 118.604 121.223 -0.317 0.000 2.478 282 L HA 0.014 4.304 4.340 -0.082 0.000 0.223 282 L C 0.330 177.166 176.870 -0.058 0.000 1.140 282 L CA 1.843 56.605 54.840 -0.129 0.000 0.842 282 L CB -0.283 41.721 42.059 -0.092 0.000 0.953 282 L HN 0.425 8.194 8.230 -0.324 0.267 0.452 283 D N -2.372 117.977 120.400 -0.085 0.000 2.379 283 D HA -0.006 4.683 4.640 0.082 0.000 0.208 283 D C 1.390 177.857 176.300 0.279 0.000 1.065 283 D CA 1.193 55.241 54.000 0.080 0.000 0.848 283 D CB -0.251 40.587 40.800 0.065 0.000 0.949 283 D HN -0.354 7.676 8.370 -0.251 0.189 0.509 284 Y N 0.334 120.668 120.300 0.057 0.000 2.483 284 Y HA -0.238 4.355 4.550 0.071 0.000 0.291 284 Y C 1.609 177.566 175.900 0.096 0.000 1.143 284 Y CA 0.270 58.409 58.100 0.065 0.000 1.289 284 Y CB -1.083 37.372 38.460 -0.008 0.000 0.983 284 Y HN -0.886 7.228 8.280 0.015 0.174 0.556 285 R N -1.349 119.307 120.500 0.260 0.000 2.117 285 R HA -0.340 4.043 4.340 0.072 0.000 0.243 285 R C 1.590 177.902 176.300 0.020 0.000 1.143 285 R CA 2.991 59.161 56.100 0.116 0.000 0.968 285 R CB -1.091 29.272 30.300 0.104 0.000 0.863 285 R HN -0.084 8.281 8.270 0.239 0.048 0.444 286 L N -1.483 119.788 121.223 0.080 0.000 2.046 286 L HA -0.292 4.067 4.340 0.031 0.000 0.208 286 L C 2.293 179.120 176.870 -0.072 0.000 1.077 286 L CA 3.224 58.093 54.840 0.049 0.000 0.747 286 L CB -0.838 41.313 42.059 0.154 0.000 0.896 286 L HN -0.238 8.067 8.230 0.148 0.014 0.432 287 T N 1.477 115.937 114.554 -0.157 0.000 2.684 287 T HA -0.414 3.462 4.350 -0.791 0.000 0.267 287 T C 2.057 176.584 174.700 -0.288 0.000 1.036 287 T CA 4.030 65.850 62.100 -0.465 0.000 1.148 287 T CB -0.790 67.747 68.868 -0.551 0.000 0.863 287 T HN -0.762 7.381 8.240 -0.015 0.089 0.436 288 L N 2.861 123.960 121.223 -0.208 0.000 2.013 288 L HA -0.279 3.939 4.340 -0.204 0.000 0.212 288 L C 2.092 178.812 176.870 -0.250 0.000 1.073 288 L CA 3.619 58.268 54.840 -0.319 0.000 0.753 288 L CB -0.334 41.175 42.059 -0.917 0.000 0.890 288 L HN -0.059 8.080 8.230 -0.153 0.000 0.432 289 I N -2.410 118.049 120.570 -0.185 0.000 2.361 289 I HA -0.543 3.567 4.170 -0.100 0.000 0.251 289 I C 2.142 178.207 176.117 -0.087 0.000 1.133 289 I CA 4.048 65.283 61.300 -0.108 0.000 1.413 289 I CB -0.745 37.219 38.000 -0.060 0.000 1.073 289 I HN 0.163 8.265 8.210 -0.180 0.000 0.424 290 D N 0.768 121.102 120.400 -0.110 0.000 2.123 290 D HA -0.194 4.449 4.640 0.005 0.000 0.200 290 D C 2.523 178.786 176.300 -0.062 0.000 0.976 290 D CA 3.225 57.189 54.000 -0.059 0.000 0.831 290 D CB -0.101 40.642 40.800 -0.095 0.000 0.974 290 D HN 0.072 8.134 8.370 -0.148 0.220 0.469 291 V N 0.525 120.312 119.914 -0.212 0.000 2.233 291 V HA -0.494 3.456 4.120 -0.284 0.000 0.247 291 V C 1.716 177.748 176.094 -0.103 0.000 1.050 291 V CA 4.656 66.787 62.300 -0.283 0.000 1.010 291 V CB -0.191 31.261 31.823 -0.618 0.000 0.637 291 V HN 0.356 8.263 8.190 -0.269 0.121 0.444 292 I N -4.466 116.048 120.570 -0.094 0.000 2.286 292 I HA -0.472 3.717 4.170 0.032 0.000 0.248 292 I C 1.459 177.567 176.117 -0.015 0.000 1.115 292 I CA 3.767 65.057 61.300 -0.015 0.000 1.392 292 I CB -1.071 36.921 38.000 -0.014 0.000 1.065 292 I HN -0.506 7.614 8.210 -0.151 0.000 0.418 293 A N -0.240 122.567 122.820 -0.020 0.000 1.972 293 A HA -0.363 3.938 4.320 -0.032 0.000 0.219 293 A C 2.155 179.704 177.584 -0.058 0.000 1.169 293 A CA 2.959 54.978 52.037 -0.031 0.000 0.635 293 A CB -1.177 17.807 19.000 -0.026 0.000 0.810 293 A HN -0.126 7.929 8.150 -0.034 0.075 0.446 294 H N -0.104 118.909 119.070 -0.095 0.000 2.284 294 H HA -0.192 4.315 4.556 -0.081 0.000 0.304 294 H C 2.461 177.704 175.328 -0.143 0.000 1.069 294 H CA 4.346 60.337 56.048 -0.095 0.000 1.327 294 H CB 0.854 30.568 29.762 -0.080 0.000 1.387 294 H HN -0.223 7.981 8.280 0.110 0.142 0.498 295 L N -2.706 118.502 121.223 -0.024 0.000 2.079 295 L HA -0.385 3.836 4.340 -0.199 0.000 0.210 295 L C 1.472 177.979 176.870 -0.605 0.000 1.081 295 L CA 3.675 58.364 54.840 -0.251 0.000 0.752 295 L CB -0.906 41.042 42.059 -0.185 0.000 0.896 295 L HN -0.237 8.025 8.230 0.053 0.000 0.433 296 C N -0.523 118.547 119.300 -0.383 0.000 2.425 296 C HA -0.384 3.862 4.460 -0.356 0.000 0.277 296 C C 1.860 176.740 174.990 -0.183 0.000 1.280 296 C CA 3.978 62.842 59.018 -0.257 0.000 1.744 296 C CB -2.086 25.643 27.740 -0.019 0.000 1.989 296 C HN 0.298 8.397 8.230 -0.200 0.011 0.491 297 E N -0.386 119.701 120.200 -0.189 0.000 2.160 297 E HA -0.356 3.927 4.350 -0.112 0.000 0.195 297 E C 2.281 178.785 176.600 -0.160 0.000 0.991 297 E CA 3.219 59.521 56.400 -0.163 0.000 0.810 297 E CB -0.721 28.839 29.700 -0.233 0.000 0.742 297 E HN -0.259 7.876 8.360 -0.195 0.108 0.466 298 M N -1.494 117.964 119.600 -0.236 0.000 2.175 298 M HA -0.227 4.158 4.480 -0.159 0.000 0.264 298 M C 1.879 178.069 176.300 -0.183 0.000 1.063 298 M CA 3.184 58.346 55.300 -0.229 0.000 1.119 298 M CB -0.672 31.757 32.600 -0.286 0.000 1.377 298 M HN -0.916 7.069 8.290 -0.294 0.129 0.415 299 Y N -1.501 118.691 120.300 -0.180 0.000 2.128 299 Y HA -0.414 3.957 4.550 -0.299 0.000 0.284 299 Y C 3.134 178.953 175.900 -0.136 0.000 1.154 299 Y CA 1.258 59.245 58.100 -0.188 0.000 1.149 299 Y CB -1.191 37.208 38.460 -0.103 0.000 0.976 299 Y HN -0.486 7.434 8.280 -0.426 0.105 0.505 300 R N -0.305 120.238 120.500 0.072 0.000 2.083 300 R HA -0.396 3.959 4.340 0.026 0.000 0.237 300 R C 2.364 178.655 176.300 -0.015 0.000 1.137 300 R CA 3.452 59.562 56.100 0.016 0.000 0.951 300 R CB -0.157 30.139 30.300 -0.006 0.000 0.851 300 R HN -0.269 8.039 8.270 0.062 0.000 0.434 301 R N -5.009 115.467 120.500 -0.039 0.000 2.241 301 R HA -0.177 4.141 4.340 -0.037 0.000 0.224 301 R C 0.553 176.825 176.300 -0.046 0.000 1.101 301 R CA 2.025 58.097 56.100 -0.046 0.000 0.995 301 R CB -0.102 30.162 30.300 -0.061 0.000 0.870 301 R HN -0.642 7.526 8.270 -0.052 0.071 0.463 302 S N -2.629 113.037 115.700 -0.056 0.000 2.660 302 S HA -0.008 4.431 4.470 -0.052 0.000 0.227 302 S C -0.560 174.021 174.600 -0.032 0.000 0.948 302 S CA 0.484 58.648 58.200 -0.061 0.000 0.948 302 S CB 0.348 63.469 63.200 -0.131 0.000 0.779 302 S HN -0.469 7.629 8.310 -0.050 0.182 0.487 303 I N 3.443 124.000 120.570 -0.022 0.000 2.307 303 I HA 0.259 4.420 4.170 -0.015 0.000 0.287 303 I C -1.268 174.841 176.117 -0.012 0.000 1.054 303 I CA -2.931 58.360 61.300 -0.015 0.000 1.218 303 I CB 0.182 38.175 38.000 -0.012 0.000 1.398 303 I HN -0.533 7.483 8.210 -0.023 0.181 0.475 304 P HA 0.190 4.606 4.420 -0.007 0.000 0.220 304 P C -1.149 176.147 177.300 -0.006 0.000 1.778 304 P CA -1.334 61.763 63.100 -0.007 0.000 0.912 304 P CB -1.579 30.119 31.700 -0.003 0.000 1.861 305 R N 0.088 120.583 120.500 -0.008 0.000 2.223 305 R HA -0.324 4.012 4.340 -0.008 0.000 0.256 305 R C 0.102 176.398 176.300 -0.006 0.000 1.013 305 R CA 0.710 56.805 56.100 -0.007 0.000 0.970 305 R CB -1.118 29.178 30.300 -0.007 0.000 2.597 305 R HN -0.366 7.809 8.270 -0.009 0.089 0.514 306 E N 3.744 123.940 120.200 -0.007 0.000 2.152 306 E HA -0.219 4.128 4.350 -0.006 0.000 0.192 306 E C 0.297 176.894 176.600 -0.006 0.000 0.983 306 E CA 1.068 57.464 56.400 -0.007 0.000 0.818 306 E CB 0.198 29.893 29.700 -0.008 0.000 0.758 306 E HN 0.215 8.570 8.360 -0.008 0.000 0.467 307 V N 0.000 119.910 119.914 -0.006 0.000 2.409 307 V HA 0.000 4.117 4.120 -0.006 0.000 0.244 307 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 307 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 307 V HN 0.000 8.168 8.190 -0.007 0.018 0.556