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 3oa1_1_A DATA FIRST_RESID 192 DATA SEQUENCE EDDLSVEAEI AHQIAESFSK KYKFPSRSXX ILLYNFEQLK MNLDDIVKEA DATA SEQUENCE KNVPGVTRLA RDGSKLPLRC VLGWVALANS KKFQLLVESN KLSKIMQDDL DATA SEQUENCE NRYT 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.596 176.600 -0.007 0.000 1.382 192 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 192 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 193 D N 0.969 121.366 120.400 -0.006 0.000 2.084 193 D HA -0.166 4.476 4.640 0.004 0.000 0.194 193 D C 1.741 178.038 176.300 -0.006 0.000 0.990 193 D CA 1.924 55.920 54.000 -0.006 0.000 0.826 193 D CB -0.057 40.740 40.800 -0.006 0.000 0.971 193 D HN 0.329 nan 8.370 nan 0.000 0.453 194 D N -0.753 119.643 120.400 -0.006 0.000 2.106 194 D HA -0.155 4.487 4.640 0.004 0.000 0.191 194 D C 2.087 178.384 176.300 -0.006 0.000 0.997 194 D CA 0.600 54.597 54.000 -0.006 0.000 0.834 194 D CB -0.335 40.462 40.800 -0.005 0.000 0.956 194 D HN 0.153 nan 8.370 nan 0.000 0.448 195 L N 0.559 121.778 121.223 -0.006 0.000 2.051 195 L HA -0.176 4.167 4.340 0.004 0.000 0.214 195 L C 2.612 179.477 176.870 -0.008 0.000 1.076 195 L CA 1.478 56.313 54.840 -0.007 0.000 0.758 195 L CB -1.471 40.584 42.059 -0.008 0.000 0.890 195 L HN 0.031 nan 8.230 nan 0.000 0.433 196 S N -1.274 114.420 115.700 -0.009 0.000 2.355 196 S HA -0.129 4.343 4.470 0.004 0.000 0.222 196 S C 2.107 176.704 174.600 -0.005 0.000 1.031 196 S CA 1.349 59.543 58.200 -0.010 0.000 0.993 196 S CB -0.218 62.976 63.200 -0.010 0.000 0.859 196 S HN 0.172 nan 8.310 nan 0.000 0.453 197 V N 2.018 121.929 119.914 -0.005 0.000 2.255 197 V HA -0.194 3.928 4.120 0.004 0.000 0.247 197 V C 2.504 178.597 176.094 -0.002 0.000 1.051 197 V CA 2.393 64.691 62.300 -0.003 0.000 1.018 197 V CB -0.871 30.948 31.823 -0.008 0.000 0.641 197 V HN 0.570 nan 8.190 nan 0.000 0.445 198 E N 0.165 120.363 120.200 -0.004 0.000 2.077 198 E HA -0.200 4.152 4.350 0.004 0.000 0.193 198 E C 2.285 178.886 176.600 0.002 0.000 0.989 198 E CA 1.319 57.717 56.400 -0.004 0.000 0.800 198 E CB -0.379 29.318 29.700 -0.006 0.000 0.746 198 E HN 0.608 nan 8.360 nan 0.000 0.452 199 A N 1.278 124.100 122.820 0.003 0.000 1.933 199 A HA -0.235 4.087 4.320 0.004 0.000 0.218 199 A C 2.075 179.684 177.584 0.042 0.000 1.175 199 A CA 1.682 53.726 52.037 0.011 0.000 0.628 199 A CB -0.334 18.663 19.000 -0.005 0.000 0.814 199 A HN 0.145 nan 8.150 nan 0.000 0.444 200 E N 0.476 120.697 120.200 0.035 0.000 2.047 200 E HA -0.122 4.230 4.350 0.004 0.000 0.191 200 E C 1.715 178.372 176.600 0.095 0.000 0.987 200 E CA 1.508 57.952 56.400 0.074 0.000 0.799 200 E CB -0.413 29.314 29.700 0.045 0.000 0.752 200 E HN 0.618 nan 8.360 nan 0.000 0.449 201 I N 0.558 121.148 120.570 0.034 0.000 2.179 201 I HA -0.287 3.886 4.170 0.004 0.000 0.242 201 I C 2.438 178.537 176.117 -0.030 0.000 1.088 201 I CA 1.174 62.472 61.300 -0.004 0.000 1.357 201 I CB -0.539 37.448 38.000 -0.022 0.000 1.051 201 I HN 0.199 nan 8.210 nan 0.000 0.409 202 A N 0.480 123.291 122.820 -0.014 0.000 1.908 202 A HA -0.331 3.991 4.320 0.004 0.000 0.218 202 A C 2.205 179.777 177.584 -0.019 0.000 1.181 202 A CA 2.454 54.472 52.037 -0.033 0.000 0.627 202 A CB -1.123 17.866 19.000 -0.017 0.000 0.818 202 A HN 0.655 nan 8.150 nan 0.000 0.445 203 H N -0.588 118.453 119.070 -0.049 0.000 2.326 203 H HA -0.083 4.476 4.556 0.006 0.000 0.301 203 H C 2.035 177.347 175.328 -0.027 0.000 1.081 203 H CA 2.176 58.202 56.048 -0.036 0.000 1.334 203 H CB -0.291 29.458 29.762 -0.021 0.000 1.385 203 H HN 0.558 nan 8.280 nan 0.000 0.504 204 Q N -0.154 119.457 119.800 -0.314 0.000 2.123 204 Q HA -0.042 4.300 4.340 0.004 0.000 0.199 204 Q C 2.542 178.415 176.000 -0.212 0.000 0.966 204 Q CA 1.483 57.081 55.803 -0.342 0.000 0.845 204 Q CB 0.166 28.837 28.738 -0.112 0.000 0.907 204 Q HN 0.561 nan 8.270 nan 0.000 0.439 205 I N 0.587 121.024 120.570 -0.222 0.000 2.252 205 I HA -0.245 3.928 4.170 0.004 0.000 0.245 205 I C 2.439 178.489 176.117 -0.112 0.000 1.102 205 I CA 0.874 61.963 61.300 -0.351 0.000 1.385 205 I CB -0.434 37.235 38.000 -0.551 0.000 1.064 205 I HN 0.138 nan 8.210 nan 0.000 0.414 206 A N 0.513 123.265 122.820 -0.112 0.000 1.902 206 A HA -0.282 4.040 4.320 0.004 0.000 0.217 206 A C 2.324 179.889 177.584 -0.031 0.000 1.181 206 A CA 2.027 54.001 52.037 -0.105 0.000 0.623 206 A CB -0.711 18.201 19.000 -0.147 0.000 0.818 206 A HN 0.517 nan 8.150 nan 0.000 0.443 207 E N -0.090 120.054 120.200 -0.094 0.000 2.118 207 E HA -0.129 4.223 4.350 0.004 0.000 0.195 207 E C 0.699 177.324 176.600 0.042 0.000 0.992 207 E CA 1.394 57.757 56.400 -0.062 0.000 0.804 207 E CB -0.046 29.538 29.700 -0.194 0.000 0.741 207 E HN 0.495 nan 8.360 nan 0.000 0.458 208 S N 0.128 115.887 115.700 0.099 0.000 2.562 208 S HA 0.141 4.613 4.470 0.004 0.000 0.246 208 S C 0.311 175.116 174.600 0.341 0.000 1.056 208 S CA -0.619 57.708 58.200 0.210 0.000 1.042 208 S CB -0.043 63.340 63.200 0.305 0.000 0.822 208 S HN 0.250 nan 8.310 nan 0.000 0.465 209 F N 3.281 123.295 119.950 0.107 0.000 2.161 209 F HA -0.153 4.379 4.527 0.008 0.000 0.300 209 F C 2.320 178.244 175.800 0.206 0.000 1.089 209 F CA 1.660 59.757 58.000 0.161 0.000 1.282 209 F CB -0.008 39.023 39.000 0.052 0.000 1.010 209 F HN 0.379 nan 8.300 nan 0.000 0.485 210 S N -1.503 114.329 115.700 0.221 0.000 2.539 210 S HA 0.105 4.578 4.470 0.004 0.000 0.221 210 S C 0.653 175.255 174.600 0.005 0.000 0.987 210 S CA -0.628 57.618 58.200 0.077 0.000 0.929 210 S CB -0.421 62.833 63.200 0.091 0.000 0.832 210 S HN 0.236 nan 8.310 nan 0.000 0.492 211 K N 2.834 123.234 120.400 -0.001 0.000 2.447 211 K HA 0.049 4.371 4.320 0.004 0.000 0.281 211 K C -0.527 175.872 176.600 -0.334 0.000 1.031 211 K CA -0.049 56.120 56.287 -0.197 0.000 1.019 211 K CB 0.339 32.658 32.500 -0.302 0.000 0.918 211 K HN -0.052 nan 8.250 nan 0.000 0.476 212 K N 4.441 124.673 120.400 -0.280 0.000 2.349 212 K HA 0.084 4.407 4.320 0.004 0.000 0.289 212 K C -0.772 175.652 176.600 -0.295 0.000 1.064 212 K CA 0.030 56.214 56.287 -0.172 0.000 0.947 212 K CB 0.301 32.754 32.500 -0.078 0.000 1.007 212 K HN 0.406 nan 8.250 nan 0.000 0.478 213 Y N 1.101 121.429 120.300 0.046 0.000 2.403 213 Y HA 0.262 4.818 4.550 0.010 0.000 0.323 213 Y C 0.708 176.447 175.900 -0.269 0.000 1.226 213 Y CA -0.515 57.508 58.100 -0.128 0.000 1.235 213 Y CB 1.204 39.553 38.460 -0.184 0.000 1.248 213 Y HN 0.229 nan 8.280 nan 0.000 0.489 214 K N 2.390 122.596 120.400 -0.323 0.000 2.211 214 K HA 0.525 4.848 4.320 0.004 0.000 0.275 214 K C -1.663 174.541 176.600 -0.661 0.000 1.024 214 K CA -0.340 55.761 56.287 -0.310 0.000 0.887 214 K CB 0.829 33.247 32.500 -0.137 0.000 1.084 214 K HN 0.357 nan 8.250 nan 0.000 0.463 215 F N 2.875 122.880 119.950 0.093 0.000 2.563 215 F HA 0.363 4.890 4.527 -0.000 0.000 0.316 215 F C -2.118 173.672 175.800 -0.017 0.000 1.076 215 F CA -2.735 55.298 58.000 0.054 0.000 0.921 215 F CB 1.568 40.621 39.000 0.089 0.000 1.209 215 F HN 0.378 nan 8.300 nan 0.000 0.462 216 P HA 0.182 nan 4.420 nan 0.000 0.276 216 P C -0.880 176.407 177.300 -0.022 0.000 1.230 216 P CA -0.277 62.843 63.100 0.034 0.000 0.776 216 P CB 1.219 32.931 31.700 0.021 0.000 0.888 217 S N 2.865 118.545 115.700 -0.034 0.000 2.651 217 S HA 0.424 4.897 4.470 0.004 0.000 0.291 217 S C 1.221 175.780 174.600 -0.068 0.000 1.141 217 S CA -0.941 57.213 58.200 -0.076 0.000 1.027 217 S CB 1.793 64.959 63.200 -0.057 0.000 1.043 217 S HN 0.307 nan 8.310 nan 0.000 0.530 218 R N 0.335 120.784 120.500 -0.086 0.000 2.115 218 R HA 0.047 4.390 4.340 0.004 0.000 0.230 218 R C 0.404 176.677 176.300 -0.046 0.000 1.111 218 R CA 0.994 57.054 56.100 -0.067 0.000 0.976 218 R CB -0.184 30.071 30.300 -0.075 0.000 0.870 218 R HN 0.603 nan 8.270 nan 0.000 0.445 223 L N 6.754 128.035 121.223 0.096 0.000 2.265 223 L HA 0.569 4.911 4.340 0.004 0.000 0.288 223 L C -0.991 176.052 176.870 0.289 0.000 1.058 223 L CA 0.192 55.120 54.840 0.148 0.000 0.809 223 L CB 0.676 42.775 42.059 0.067 0.000 1.179 223 L HN 0.457 nan 8.230 nan 0.000 0.429 224 L N 6.075 127.451 121.223 0.255 0.000 2.325 224 L HA 0.472 4.815 4.340 0.004 0.000 0.279 224 L C -1.085 176.046 176.870 0.435 0.000 1.054 224 L CA -0.596 54.416 54.840 0.287 0.000 0.804 224 L CB 1.242 43.383 42.059 0.137 0.000 1.200 224 L HN 0.611 nan 8.230 nan 0.000 0.436 225 Y N 2.288 122.780 120.300 0.320 0.000 2.552 225 Y HA 0.326 4.874 4.550 -0.003 0.000 0.337 225 Y C -0.827 175.172 175.900 0.165 0.000 1.094 225 Y CA -1.158 57.079 58.100 0.229 0.000 1.028 225 Y CB 1.821 40.414 38.460 0.222 0.000 1.321 225 Y HN 0.750 nan 8.280 nan 0.000 0.456 226 N N 1.087 119.643 118.700 -0.240 0.000 2.469 226 N HA 0.318 5.061 4.740 0.004 0.000 0.286 226 N C -0.236 175.043 175.510 -0.385 0.000 1.275 226 N CA -0.797 52.144 53.050 -0.182 0.000 0.790 226 N CB 0.426 38.830 38.487 -0.138 0.000 1.446 226 N HN 0.385 nan 8.380 nan 0.000 0.501 227 F N -0.191 119.577 119.950 -0.303 0.000 2.161 227 F HA -0.086 4.445 4.527 0.008 0.000 0.300 227 F C 2.386 177.648 175.800 -0.896 0.000 1.089 227 F CA 1.411 59.060 58.000 -0.586 0.000 1.282 227 F CB -0.147 38.395 39.000 -0.762 0.000 1.010 227 F HN 0.635 nan 8.300 nan 0.000 0.485 228 E N 0.782 120.508 120.200 -0.791 0.000 2.085 228 E HA -0.247 4.105 4.350 0.004 0.000 0.194 228 E C 1.998 178.456 176.600 -0.236 0.000 0.994 228 E CA 1.460 57.592 56.400 -0.448 0.000 0.801 228 E CB -0.297 29.326 29.700 -0.128 0.000 0.743 228 E HN 0.516 nan 8.360 nan 0.000 0.453 229 Q N 0.023 119.603 119.800 -0.367 0.000 2.297 229 Q HA -0.114 4.228 4.340 0.004 0.000 0.208 229 Q C 2.450 178.319 176.000 -0.218 0.000 0.981 229 Q CA 0.939 56.498 55.803 -0.407 0.000 0.876 229 Q CB -0.132 28.049 28.738 -0.929 0.000 0.921 229 Q HN 0.335 nan 8.270 nan 0.000 0.446 230 L N 0.586 121.727 121.223 -0.136 0.000 2.127 230 L HA -0.192 4.151 4.340 0.004 0.000 0.211 230 L C 1.511 178.408 176.870 0.044 0.000 1.089 230 L CA 1.421 56.280 54.840 0.033 0.000 0.757 230 L CB -0.992 41.099 42.059 0.054 0.000 0.899 230 L HN 0.264 nan 8.230 nan 0.000 0.434 231 K N -0.118 120.304 120.400 0.036 0.000 3.077 231 K HA -0.237 4.085 4.320 0.004 0.000 0.264 231 K C 0.009 176.661 176.600 0.087 0.000 1.008 231 K CA 1.852 58.179 56.287 0.068 0.000 0.740 231 K CB -2.821 29.707 32.500 0.047 0.000 1.273 231 K HN 0.436 nan 8.250 nan 0.000 0.477 232 M N 1.087 120.758 119.600 0.119 0.000 2.508 232 M HA 0.390 4.872 4.480 0.004 0.000 0.327 232 M C 0.136 176.530 176.300 0.156 0.000 1.160 232 M CA -1.025 54.347 55.300 0.121 0.000 0.980 232 M CB 1.671 34.341 32.600 0.117 0.000 1.693 232 M HN 0.356 nan 8.290 nan 0.000 0.452 233 N N 1.674 120.438 118.700 0.107 0.000 2.441 233 N HA -0.004 4.738 4.740 0.004 0.000 0.251 233 N C 0.631 176.202 175.510 0.102 0.000 1.242 233 N CA -0.236 52.867 53.050 0.087 0.000 0.898 233 N CB 0.592 39.108 38.487 0.048 0.000 1.100 233 N HN 0.605 nan 8.380 nan 0.000 0.443 234 L N 2.045 123.305 121.223 0.063 0.000 2.043 234 L HA -0.218 4.124 4.340 0.004 0.000 0.212 234 L C 1.839 178.728 176.870 0.031 0.000 1.075 234 L CA 1.875 56.741 54.840 0.043 0.000 0.752 234 L CB -0.674 41.337 42.059 -0.080 0.000 0.891 234 L HN 0.673 nan 8.230 nan 0.000 0.432 235 D N -1.769 118.641 120.400 0.016 0.000 2.144 235 D HA -0.242 4.401 4.640 0.004 0.000 0.199 235 D C 1.480 177.798 176.300 0.030 0.000 0.984 235 D CA 1.517 55.525 54.000 0.014 0.000 0.834 235 D CB -0.651 40.153 40.800 0.007 0.000 0.955 235 D HN 0.383 nan 8.370 nan 0.000 0.465 236 D N 0.662 121.089 120.400 0.045 0.000 2.144 236 D HA -0.022 4.620 4.640 0.004 0.000 0.200 236 D C 2.424 178.768 176.300 0.072 0.000 0.978 236 D CA 0.376 54.410 54.000 0.055 0.000 0.833 236 D CB -0.077 40.758 40.800 0.059 0.000 0.961 236 D HN 0.365 nan 8.370 nan 0.000 0.470 237 I N 0.448 121.074 120.570 0.092 0.000 2.202 237 I HA -0.219 3.954 4.170 0.004 0.000 0.242 237 I C 2.461 178.622 176.117 0.074 0.000 1.091 237 I CA 0.568 61.939 61.300 0.118 0.000 1.368 237 I CB -0.224 37.877 38.000 0.168 0.000 1.058 237 I HN -0.129 nan 8.210 nan 0.000 0.410 238 V N 1.119 121.053 119.914 0.035 0.000 2.287 238 V HA -0.351 3.772 4.120 0.004 0.000 0.248 238 V C 2.562 178.665 176.094 0.014 0.000 1.053 238 V CA 2.071 64.375 62.300 0.007 0.000 1.027 238 V CB -0.752 31.067 31.823 -0.006 0.000 0.646 238 V HN 0.421 nan 8.190 nan 0.000 0.447 239 K N -0.107 120.308 120.400 0.024 0.000 2.032 239 K HA -0.299 4.023 4.320 0.004 0.000 0.209 239 K C 2.212 178.834 176.600 0.035 0.000 1.048 239 K CA 2.241 58.543 56.287 0.025 0.000 0.927 239 K CB -0.146 32.372 32.500 0.030 0.000 0.712 239 K HN 0.436 nan 8.250 nan 0.000 0.441 240 E N 0.163 120.400 120.200 0.061 0.000 2.110 240 E HA -0.129 4.223 4.350 0.004 0.000 0.193 240 E C 1.610 178.249 176.600 0.066 0.000 0.988 240 E CA 1.438 57.895 56.400 0.096 0.000 0.804 240 E CB -0.177 29.601 29.700 0.129 0.000 0.745 240 E HN 0.418 nan 8.360 nan 0.000 0.458 241 A N 0.646 123.488 122.820 0.037 0.000 1.972 241 A HA -0.196 4.127 4.320 0.004 0.000 0.219 241 A C 1.935 179.459 177.584 -0.100 0.000 1.169 241 A CA 1.591 53.615 52.037 -0.022 0.000 0.635 241 A CB -0.394 18.609 19.000 0.005 0.000 0.810 241 A HN 0.181 nan 8.150 nan 0.000 0.446 242 K N 0.120 120.484 120.400 -0.062 0.000 2.281 242 K HA -0.108 4.214 4.320 0.004 0.000 0.203 242 K C 0.901 177.435 176.600 -0.110 0.000 1.046 242 K CA 1.227 57.470 56.287 -0.073 0.000 0.938 242 K CB -0.161 32.319 32.500 -0.034 0.000 0.737 242 K HN 0.433 nan 8.250 nan 0.000 0.458 243 N N 0.567 119.195 118.700 -0.120 0.000 2.467 243 N HA -0.029 4.713 4.740 0.004 0.000 0.184 243 N C -0.118 175.110 175.510 -0.470 0.000 1.106 243 N CA 0.303 53.261 53.050 -0.154 0.000 0.892 243 N CB 0.186 38.689 38.487 0.026 0.000 0.969 243 N HN -0.094 nan 8.380 nan 0.000 0.454 244 V N 3.878 123.390 119.914 -0.669 0.000 2.450 244 V HA 0.079 4.202 4.120 0.004 0.000 0.281 244 V C -1.975 173.804 176.094 -0.526 0.000 1.019 244 V CA -1.184 60.535 62.300 -0.969 0.000 1.062 244 V CB 0.321 31.704 31.823 -0.733 0.000 0.979 244 V HN -0.016 nan 8.190 nan 0.000 0.477 245 P HA 0.186 nan 4.420 nan 0.000 0.264 245 P C 1.050 178.250 177.300 -0.167 0.000 1.193 245 P CA 1.370 64.330 63.100 -0.234 0.000 0.763 245 P CB 0.605 32.208 31.700 -0.162 0.000 0.810 246 G N 1.524 110.259 108.800 -0.109 0.000 2.253 246 G HA2 -0.313 3.649 3.960 0.004 0.000 0.251 246 G HA3 -0.313 3.649 3.960 0.004 0.000 0.251 246 G C 1.016 175.876 174.900 -0.067 0.000 0.998 246 G CA 0.263 45.322 45.100 -0.068 0.000 0.621 246 G HN 0.409 nan 8.290 nan 0.000 0.524 247 V N 0.883 120.733 119.914 -0.107 0.000 2.323 247 V HA -0.120 4.003 4.120 0.004 0.000 0.244 247 V C 2.936 178.994 176.094 -0.059 0.000 1.041 247 V CA 3.055 65.300 62.300 -0.092 0.000 1.025 247 V CB -0.899 30.840 31.823 -0.139 0.000 0.656 247 V HN 0.500 nan 8.190 nan 0.000 0.451 248 T N -0.232 114.284 114.554 -0.064 0.000 2.665 248 T HA -0.292 4.061 4.350 0.004 0.000 0.268 248 T C 2.039 176.725 174.700 -0.024 0.000 1.035 248 T CA 2.173 64.249 62.100 -0.041 0.000 1.151 248 T CB -0.286 68.556 68.868 -0.043 0.000 0.862 248 T HN 0.417 nan 8.240 nan 0.000 0.438 249 R N 0.462 120.947 120.500 -0.024 0.000 2.081 249 R HA -0.003 4.339 4.340 0.004 0.000 0.235 249 R C 2.422 178.723 176.300 0.000 0.000 1.131 249 R CA 1.174 57.268 56.100 -0.011 0.000 0.960 249 R CB -0.446 29.847 30.300 -0.011 0.000 0.856 249 R HN 0.362 nan 8.270 nan 0.000 0.436 250 L N 0.487 121.712 121.223 0.004 0.000 2.012 250 L HA -0.177 4.165 4.340 0.004 0.000 0.210 250 L C 2.779 179.664 176.870 0.024 0.000 1.073 250 L CA 1.519 56.374 54.840 0.025 0.000 0.748 250 L CB -0.599 41.486 42.059 0.043 0.000 0.891 250 L HN 0.352 nan 8.230 nan 0.000 0.431 251 A N -0.121 122.706 122.820 0.012 0.000 1.902 251 A HA -0.256 4.067 4.320 0.004 0.000 0.217 251 A C 2.434 180.025 177.584 0.012 0.000 1.181 251 A CA 1.807 53.853 52.037 0.015 0.000 0.623 251 A CB -0.627 18.375 19.000 0.003 0.000 0.818 251 A HN 0.353 nan 8.150 nan 0.000 0.443 252 R N -0.342 120.160 120.500 0.004 0.000 2.105 252 R HA -0.180 4.162 4.340 0.004 0.000 0.239 252 R C 0.697 176.999 176.300 0.004 0.000 1.135 252 R CA 1.860 57.961 56.100 0.001 0.000 0.967 252 R CB -0.294 30.004 30.300 -0.003 0.000 0.861 252 R HN 0.418 nan 8.270 nan 0.000 0.442 253 D N -1.073 119.333 120.400 0.009 0.000 2.363 253 D HA 0.067 4.709 4.640 0.004 0.000 0.220 253 D C 0.906 177.215 176.300 0.015 0.000 0.994 253 D CA 1.094 55.100 54.000 0.011 0.000 0.890 253 D CB 0.322 41.130 40.800 0.013 0.000 0.906 253 D HN 0.523 nan 8.370 nan 0.000 0.530 254 G N 0.427 109.239 108.800 0.020 0.000 2.147 254 G HA2 -0.272 3.690 3.960 0.004 0.000 0.244 254 G HA3 -0.272 3.690 3.960 0.004 0.000 0.244 254 G C 0.364 175.291 174.900 0.045 0.000 1.005 254 G CA 0.406 45.522 45.100 0.027 0.000 0.713 254 G HN 0.318 nan 8.290 nan 0.000 0.515 255 S N -0.655 115.076 115.700 0.052 0.000 2.652 255 S HA 0.496 4.968 4.470 0.004 0.000 0.270 255 S C 0.589 175.251 174.600 0.103 0.000 1.243 255 S CA -0.547 57.694 58.200 0.069 0.000 0.999 255 S CB 1.474 64.714 63.200 0.066 0.000 0.973 255 S HN 0.501 nan 8.310 nan 0.000 0.544 256 K N 1.548 122.026 120.400 0.131 0.000 2.447 256 K HA 0.139 4.461 4.320 0.004 0.000 0.281 256 K C -0.733 176.026 176.600 0.264 0.000 1.031 256 K CA 0.033 56.435 56.287 0.193 0.000 1.019 256 K CB -0.044 32.579 32.500 0.205 0.000 0.918 256 K HN 0.435 nan 8.250 nan 0.000 0.476 257 L N 6.792 128.098 121.223 0.139 0.000 2.375 257 L HA 0.304 4.647 4.340 0.004 0.000 0.271 257 L C -1.768 174.934 176.870 -0.279 0.000 1.107 257 L CA -2.153 52.683 54.840 -0.006 0.000 0.806 257 L CB 1.017 43.058 42.059 -0.031 0.000 1.146 257 L HN 0.600 nan 8.230 nan 0.000 0.447 258 P HA 0.132 nan 4.420 nan 0.000 0.256 258 P C 0.578 177.615 177.300 -0.439 0.000 1.689 258 P CA -0.110 62.403 63.100 -0.977 0.000 1.124 258 P CB 0.476 31.614 31.700 -0.937 0.000 1.766 259 L N 1.624 122.643 121.223 -0.340 0.000 2.109 259 L HA -0.081 4.261 4.340 0.004 0.000 0.207 259 L C 2.731 179.283 176.870 -0.530 0.000 1.086 259 L CA 0.897 55.586 54.840 -0.252 0.000 0.760 259 L CB -0.478 41.527 42.059 -0.090 0.000 0.910 259 L HN 0.279 nan 8.230 nan 0.000 0.437 260 R N 0.178 120.208 120.500 -0.783 0.000 2.105 260 R HA -0.231 4.111 4.340 0.004 0.000 0.239 260 R C 2.442 178.660 176.300 -0.138 0.000 1.135 260 R CA 2.151 57.861 56.100 -0.649 0.000 0.967 260 R CB -0.993 29.030 30.300 -0.462 0.000 0.861 260 R HN 0.457 nan 8.270 nan 0.000 0.442 261 C N 0.028 119.245 119.300 -0.139 0.000 2.453 261 C HA -0.024 4.438 4.460 0.004 0.000 0.277 261 C C 2.774 177.790 174.990 0.042 0.000 1.262 261 C CA 0.864 59.882 59.018 -0.001 0.000 1.718 261 C CB -0.919 26.778 27.740 -0.072 0.000 2.031 261 C HN 0.350 nan 8.230 nan 0.000 0.480 262 V N 1.298 121.194 119.914 -0.030 0.000 2.287 262 V HA -0.184 3.938 4.120 0.004 0.000 0.248 262 V C 2.458 178.592 176.094 0.066 0.000 1.053 262 V CA 2.209 64.531 62.300 0.038 0.000 1.027 262 V CB -0.938 30.934 31.823 0.081 0.000 0.646 262 V HN 0.650 nan 8.190 nan 0.000 0.447 263 L N 1.419 122.575 121.223 -0.111 0.000 2.017 263 L HA -0.050 4.293 4.340 0.004 0.000 0.208 263 L C 2.390 179.006 176.870 -0.423 0.000 1.073 263 L CA 2.547 57.118 54.840 -0.449 0.000 0.745 263 L CB -1.486 40.134 42.059 -0.732 0.000 0.894 263 L HN 0.278 nan 8.230 nan 0.000 0.432 264 G N -1.064 107.608 108.800 -0.214 0.000 2.442 264 G HA2 -0.335 3.627 3.960 0.004 0.000 0.219 264 G HA3 -0.335 3.627 3.960 0.004 0.000 0.219 264 G C 1.467 176.220 174.900 -0.246 0.000 1.141 264 G CA 0.785 45.660 45.100 -0.374 0.000 0.763 264 G HN 0.625 nan 8.290 nan 0.000 0.554 265 W N 1.071 122.251 121.300 -0.200 0.000 2.407 265 W HA -0.045 4.616 4.660 0.001 0.000 0.305 265 W C 2.126 178.540 176.519 -0.174 0.000 1.196 265 W CA 1.311 58.578 57.345 -0.130 0.000 1.311 265 W CB -0.471 28.952 29.460 -0.062 0.000 1.135 265 W HN 0.116 nan 8.180 nan 0.000 0.514 266 V N 1.914 121.918 119.914 0.151 0.000 2.407 266 V HA -0.257 3.865 4.120 0.004 0.000 0.248 266 V C 2.697 178.676 176.094 -0.192 0.000 1.055 266 V CA 2.214 64.552 62.300 0.063 0.000 1.049 266 V CB -1.590 30.304 31.823 0.119 0.000 0.662 266 V HN 0.217 nan 8.190 nan 0.000 0.455 267 A N -0.014 122.502 122.820 -0.506 0.000 1.897 267 A HA -0.143 4.179 4.320 0.004 0.000 0.215 267 A C 2.144 179.383 177.584 -0.576 0.000 1.181 267 A CA 1.799 53.339 52.037 -0.829 0.000 0.620 267 A CB -0.564 17.225 19.000 -2.019 0.000 0.821 267 A HN 0.450 nan 8.150 nan 0.000 0.443 268 L N -0.125 120.811 121.223 -0.477 0.000 2.079 268 L HA -0.098 4.245 4.340 0.004 0.000 0.210 268 L C 2.429 179.177 176.870 -0.204 0.000 1.081 268 L CA 2.312 57.062 54.840 -0.150 0.000 0.752 268 L CB -0.520 41.442 42.059 -0.162 0.000 0.896 268 L HN 0.314 nan 8.230 nan 0.000 0.433 269 A N -1.512 121.155 122.820 -0.256 0.000 2.169 269 A HA 0.009 4.331 4.320 0.004 0.000 0.212 269 A C 1.847 179.372 177.584 -0.099 0.000 1.153 269 A CA 1.251 53.176 52.037 -0.187 0.000 0.756 269 A CB -0.329 18.577 19.000 -0.157 0.000 0.813 269 A HN 0.664 nan 8.150 nan 0.000 0.471 270 N N -1.792 116.850 118.700 -0.098 0.000 2.272 270 N HA 0.038 4.780 4.740 0.004 0.000 0.228 270 N C -0.095 175.394 175.510 -0.035 0.000 1.206 270 N CA 0.298 53.319 53.050 -0.049 0.000 0.855 270 N CB 0.636 39.108 38.487 -0.024 0.000 1.248 270 N HN 0.238 nan 8.380 nan 0.000 0.476 271 S N 1.088 116.753 115.700 -0.059 0.000 2.448 271 S HA 0.440 4.912 4.470 0.004 0.000 0.320 271 S C 1.034 175.644 174.600 0.016 0.000 1.071 271 S CA -0.238 57.960 58.200 -0.004 0.000 1.113 271 S CB 1.330 64.533 63.200 0.005 0.000 0.972 271 S HN 0.315 nan 8.310 nan 0.000 0.465 272 K N 4.180 124.589 120.400 0.016 0.000 2.063 272 K HA -0.083 4.239 4.320 0.004 0.000 0.208 272 K C 2.382 178.988 176.600 0.010 0.000 1.048 272 K CA 2.164 58.454 56.287 0.006 0.000 0.928 272 K CB -1.787 30.715 32.500 0.003 0.000 0.713 272 K HN 0.863 nan 8.250 nan 0.000 0.442 273 K N 0.138 120.561 120.400 0.038 0.000 2.032 273 K HA -0.019 4.303 4.320 0.004 0.000 0.209 273 K C 2.108 178.714 176.600 0.009 0.000 1.048 273 K CA 1.717 58.027 56.287 0.040 0.000 0.927 273 K CB -1.072 31.484 32.500 0.093 0.000 0.712 273 K HN 0.554 nan 8.250 nan 0.000 0.441 274 F N 1.462 121.301 119.950 -0.184 0.000 2.126 274 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 274 F C 2.839 178.477 175.800 -0.269 0.000 1.096 274 F CA 2.398 60.181 58.000 -0.362 0.000 1.255 274 F CB -0.083 38.522 39.000 -0.658 0.000 0.997 274 F HN 0.451 nan 8.300 nan 0.000 0.479 275 Q N 0.030 119.816 119.800 -0.022 0.000 2.124 275 Q HA -0.240 4.102 4.340 0.004 0.000 0.202 275 Q C 2.195 178.102 176.000 -0.154 0.000 0.977 275 Q CA 1.836 57.587 55.803 -0.087 0.000 0.850 275 Q CB -0.363 28.351 28.738 -0.040 0.000 0.901 275 Q HN 0.539 nan 8.270 nan 0.000 0.429 276 L N 0.200 121.350 121.223 -0.122 0.000 2.093 276 L HA -0.082 4.260 4.340 0.004 0.000 0.208 276 L C 1.851 178.632 176.870 -0.150 0.000 1.085 276 L CA 1.524 56.299 54.840 -0.109 0.000 0.755 276 L CB -0.143 41.876 42.059 -0.067 0.000 0.904 276 L HN 0.279 nan 8.230 nan 0.000 0.435 277 L N -1.659 119.434 121.223 -0.216 0.000 2.375 277 L HA 0.116 4.458 4.340 0.004 0.000 0.215 277 L C 0.815 177.508 176.870 -0.295 0.000 1.108 277 L CA -0.230 54.477 54.840 -0.221 0.000 0.830 277 L CB 0.180 42.120 42.059 -0.198 0.000 0.959 277 L HN -0.009 nan 8.230 nan 0.000 0.457 278 V N 0.586 120.225 119.914 -0.458 0.000 2.686 278 V HA 0.116 4.239 4.120 0.004 0.000 0.295 278 V C 0.268 176.204 176.094 -0.264 0.000 1.057 278 V CA -0.522 61.483 62.300 -0.492 0.000 1.012 278 V CB 1.594 32.861 31.823 -0.927 0.000 1.006 278 V HN 0.058 nan 8.190 nan 0.000 0.477 279 E N 3.377 123.472 120.200 -0.175 0.000 1.996 279 E HA 0.117 4.470 4.350 0.004 0.000 0.280 279 E C 1.102 177.651 176.600 -0.087 0.000 1.092 279 E CA 0.412 56.749 56.400 -0.105 0.000 0.862 279 E CB 1.214 30.875 29.700 -0.064 0.000 1.066 279 E HN 0.917 nan 8.360 nan 0.000 0.396 280 S N 3.511 119.158 115.700 -0.088 0.000 2.428 280 S HA -0.125 4.347 4.470 0.004 0.000 0.230 280 S C 1.491 176.070 174.600 -0.036 0.000 1.014 280 S CA 0.643 58.801 58.200 -0.070 0.000 0.957 280 S CB 0.064 63.215 63.200 -0.081 0.000 0.784 280 S HN 0.486 nan 8.310 nan 0.000 0.499 281 N N 1.705 120.388 118.700 -0.030 0.000 2.135 281 N HA -0.044 4.698 4.740 0.004 0.000 0.186 281 N C 1.686 177.198 175.510 0.004 0.000 1.027 281 N CA 1.159 54.202 53.050 -0.012 0.000 0.849 281 N CB -0.170 38.309 38.487 -0.014 0.000 1.002 281 N HN 0.486 nan 8.380 nan 0.000 0.425 282 K N 0.563 120.964 120.400 0.001 0.000 2.057 282 K HA -0.141 4.181 4.320 0.004 0.000 0.207 282 K C 2.033 178.657 176.600 0.040 0.000 1.049 282 K CA 0.729 57.025 56.287 0.016 0.000 0.931 282 K CB -0.204 32.301 32.500 0.007 0.000 0.714 282 K HN 0.069 nan 8.250 nan 0.000 0.440 283 L N 1.207 122.457 121.223 0.045 0.000 1.989 283 L HA -0.227 4.116 4.340 0.004 0.000 0.211 283 L C 2.008 178.937 176.870 0.099 0.000 1.071 283 L CA 1.851 56.749 54.840 0.096 0.000 0.749 283 L CB -0.661 41.448 42.059 0.083 0.000 0.890 283 L HN 0.022 nan 8.230 nan 0.000 0.431 284 S N -0.394 115.344 115.700 0.063 0.000 2.374 284 S HA -0.226 4.246 4.470 0.004 0.000 0.227 284 S C 1.861 176.508 174.600 0.078 0.000 1.037 284 S CA 1.691 59.935 58.200 0.073 0.000 1.024 284 S CB -0.345 62.879 63.200 0.041 0.000 0.861 284 S HN 0.483 nan 8.310 nan 0.000 0.456 285 K N 0.618 121.053 120.400 0.058 0.000 2.097 285 K HA 0.024 4.346 4.320 0.004 0.000 0.206 285 K C 2.034 178.670 176.600 0.060 0.000 1.049 285 K CA 1.048 57.366 56.287 0.052 0.000 0.933 285 K CB -0.332 32.190 32.500 0.037 0.000 0.717 285 K HN 0.346 nan 8.250 nan 0.000 0.442 286 I N 1.064 121.675 120.570 0.067 0.000 2.202 286 I HA -0.272 3.901 4.170 0.004 0.000 0.242 286 I C 2.523 178.686 176.117 0.077 0.000 1.091 286 I CA 1.178 62.517 61.300 0.066 0.000 1.368 286 I CB -0.117 37.924 38.000 0.067 0.000 1.058 286 I HN 0.177 nan 8.210 nan 0.000 0.410 287 M N -0.395 119.270 119.600 0.108 0.000 2.080 287 M HA -0.291 4.192 4.480 0.004 0.000 0.260 287 M C 2.414 178.770 176.300 0.094 0.000 1.068 287 M CA 1.858 57.231 55.300 0.121 0.000 1.109 287 M CB -0.482 32.238 32.600 0.199 0.000 1.342 287 M HN 0.179 nan 8.290 nan 0.000 0.405 288 Q N 0.769 120.626 119.800 0.094 0.000 2.084 288 Q HA -0.211 4.131 4.340 0.004 0.000 0.202 288 Q C 1.438 177.477 176.000 0.064 0.000 0.978 288 Q CA 2.232 58.081 55.803 0.076 0.000 0.844 288 Q CB -0.400 28.381 28.738 0.071 0.000 0.898 288 Q HN 0.537 nan 8.270 nan 0.000 0.426 289 D N -0.691 119.747 120.400 0.063 0.000 2.117 289 D HA -0.154 4.489 4.640 0.004 0.000 0.198 289 D C 1.103 177.454 176.300 0.084 0.000 0.982 289 D CA 1.429 55.467 54.000 0.063 0.000 0.828 289 D CB -0.141 40.691 40.800 0.054 0.000 0.967 289 D HN 0.245 nan 8.370 nan 0.000 0.464 290 D N -0.166 120.283 120.400 0.083 0.000 2.133 290 D HA -0.157 4.485 4.640 0.004 0.000 0.195 290 D C 2.183 178.568 176.300 0.142 0.000 0.997 290 D CA 0.716 54.781 54.000 0.107 0.000 0.840 290 D CB -0.300 40.499 40.800 -0.002 0.000 0.947 290 D HN 0.324 nan 8.370 nan 0.000 0.452 291 L N 0.539 121.805 121.223 0.073 0.000 2.027 291 L HA -0.152 4.191 4.340 0.004 0.000 0.206 291 L C 2.091 179.018 176.870 0.094 0.000 1.074 291 L CA 0.824 55.703 54.840 0.064 0.000 0.745 291 L CB -0.394 41.678 42.059 0.021 0.000 0.898 291 L HN -0.003 nan 8.230 nan 0.000 0.433 292 N N 0.390 119.137 118.700 0.079 0.000 2.061 292 N HA -0.191 4.552 4.740 0.004 0.000 0.193 292 N C 1.884 177.439 175.510 0.075 0.000 1.030 292 N CA 1.358 54.447 53.050 0.065 0.000 0.856 292 N CB -0.310 38.207 38.487 0.050 0.000 1.023 292 N HN 0.307 nan 8.380 nan 0.000 0.424 293 R N -0.607 119.957 120.500 0.108 0.000 2.096 293 R HA -0.072 4.270 4.340 0.004 0.000 0.235 293 R C 1.574 177.902 176.300 0.046 0.000 1.127 293 R CA 1.059 57.207 56.100 0.080 0.000 0.968 293 R CB -0.264 30.102 30.300 0.110 0.000 0.861 293 R HN 0.337 nan 8.270 nan 0.000 0.440 294 Y N 0.467 120.768 120.300 0.003 0.000 2.490 294 Y HA -0.009 4.543 4.550 0.003 0.000 0.285 294 Y C 1.520 177.419 175.900 -0.002 0.000 1.117 294 Y CA 0.611 58.712 58.100 0.001 0.000 1.262 294 Y CB 0.143 38.603 38.460 -0.001 0.000 1.043 294 Y HN 0.063 nan 8.280 nan 0.000 0.553 295 T N 0.000 114.628 114.554 0.124 0.000 3.816 295 T HA 0.000 4.352 4.350 0.004 0.000 0.228 295 T CA 0.000 62.140 62.100 0.067 0.000 1.349 295 T CB 0.000 68.897 68.868 0.048 0.000 0.612 295 T HN 0.000 nan 8.240 nan 0.000 0.658