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 1m8v_1_I DATA FIRST_RESID 203 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 203 E HA 0.000 nan 4.350 nan 0.000 0.000 203 E C 0.000 176.594 176.600 -0.010 0.000 0.000 203 E CA 0.000 56.397 56.400 -0.006 0.000 0.000 203 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 204 R N 2.072 122.565 120.500 -0.012 0.000 2.649 204 R HA 0.202 4.541 4.340 -0.001 0.000 0.270 204 R C -1.557 174.729 176.300 -0.023 0.000 1.105 204 R CA -1.443 54.648 56.100 -0.016 0.000 1.193 204 R CB 0.059 30.349 30.300 -0.016 0.000 1.120 204 R HN 0.248 nan 8.270 nan 0.000 0.561 205 P HA -0.197 nan 4.420 nan 0.000 0.213 205 P C 1.076 178.339 177.300 -0.062 0.000 1.176 205 P CA 1.616 64.693 63.100 -0.039 0.000 0.919 205 P CB 0.053 31.735 31.700 -0.031 0.000 0.791 206 L N -1.035 120.154 121.223 -0.057 0.000 2.275 206 L HA -0.135 4.205 4.340 -0.001 0.000 0.215 206 L C 1.943 178.776 176.870 -0.061 0.000 1.119 206 L CA 1.133 55.921 54.840 -0.085 0.000 0.790 206 L CB -0.882 41.162 42.059 -0.024 0.000 0.919 206 L HN 0.025 nan 8.230 nan 0.000 0.443 207 D N 0.073 120.455 120.400 -0.030 0.000 2.097 207 D HA -0.144 4.495 4.640 -0.001 0.000 0.195 207 D C 2.339 178.639 176.300 0.000 0.000 0.989 207 D CA 1.201 55.201 54.000 -0.001 0.000 0.827 207 D CB -0.125 40.672 40.800 -0.005 0.000 0.966 207 D HN 0.125 nan 8.370 nan 0.000 0.456 208 V N 1.671 121.567 119.914 -0.031 0.000 2.295 208 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 208 V C 2.594 178.643 176.094 -0.075 0.000 1.049 208 V CA 1.166 63.443 62.300 -0.039 0.000 1.024 208 V CB -0.398 31.401 31.823 -0.041 0.000 0.648 208 V HN 0.181 nan 8.190 nan 0.000 0.447 209 I N -0.421 120.063 120.570 -0.143 0.000 2.226 209 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 209 I C 2.548 178.471 176.117 -0.323 0.000 1.100 209 I CA 2.124 63.260 61.300 -0.273 0.000 1.374 209 I CB -0.586 37.148 38.000 -0.444 0.000 1.057 209 I HN 0.398 nan 8.210 nan 0.000 0.413 210 H N 1.486 120.355 119.070 -0.335 0.000 2.353 210 H HA -0.101 4.455 4.556 -0.000 0.000 0.300 210 H C 2.313 177.631 175.328 -0.017 0.000 1.090 210 H CA 1.743 57.720 56.048 -0.118 0.000 1.327 210 H CB 0.067 29.839 29.762 0.017 0.000 1.383 210 H HN 0.099 nan 8.280 nan 0.000 0.508 211 R N -0.452 120.054 120.500 0.010 0.000 2.189 211 R HA 0.002 4.341 4.340 -0.001 0.000 0.223 211 R C 1.654 177.925 176.300 -0.049 0.000 1.092 211 R CA 1.095 57.191 56.100 -0.007 0.000 0.989 211 R CB 0.170 30.484 30.300 0.023 0.000 0.876 211 R HN 0.200 nan 8.270 nan 0.000 0.457 212 S N 0.702 116.360 115.700 -0.069 0.000 2.631 212 S HA 0.141 4.610 4.470 -0.001 0.000 0.217 212 S C 0.544 175.113 174.600 -0.052 0.000 0.958 212 S CA -0.124 58.044 58.200 -0.053 0.000 0.920 212 S CB 0.053 63.222 63.200 -0.052 0.000 0.776 212 S HN 0.184 nan 8.310 nan 0.000 0.517 213 L N 2.444 123.617 121.223 -0.084 0.000 2.540 213 L HA -0.003 4.336 4.340 -0.001 0.000 0.276 213 L C 0.936 177.785 176.870 -0.036 0.000 1.212 213 L CA 0.334 55.139 54.840 -0.059 0.000 0.893 213 L CB 0.038 42.020 42.059 -0.128 0.000 1.138 213 L HN 0.199 nan 8.230 nan 0.000 0.491 214 D N 0.927 121.320 120.400 -0.012 0.000 3.076 214 D HA -0.184 4.456 4.640 -0.001 0.000 0.218 214 D C -0.365 175.934 176.300 -0.002 0.000 1.156 214 D CA 1.382 55.378 54.000 -0.005 0.000 0.921 214 D CB -0.264 40.531 40.800 -0.010 0.000 1.113 214 D HN 0.551 nan 8.370 nan 0.000 0.418 215 K N -0.031 120.367 120.400 -0.002 0.000 2.350 215 K HA 0.439 4.758 4.320 -0.001 0.000 0.241 215 K C -0.628 175.977 176.600 0.010 0.000 0.994 215 K CA -1.042 55.245 56.287 0.001 0.000 0.839 215 K CB 1.042 33.539 32.500 -0.005 0.000 1.244 215 K HN -0.057 nan 8.250 nan 0.000 0.443 216 D N 1.945 122.353 120.400 0.014 0.000 2.350 216 D HA 0.213 4.852 4.640 -0.001 0.000 0.249 216 D C -0.271 176.043 176.300 0.023 0.000 1.119 216 D CA 0.017 54.031 54.000 0.023 0.000 0.886 216 D CB 1.372 42.187 40.800 0.025 0.000 1.195 216 D HN 0.309 nan 8.370 nan 0.000 0.437 217 V N -0.570 119.364 119.914 0.033 0.000 3.159 217 V HA 0.658 4.777 4.120 -0.001 0.000 0.308 217 V C -1.280 174.847 176.094 0.055 0.000 1.190 217 V CA -1.128 61.192 62.300 0.033 0.000 1.037 217 V CB 2.137 33.973 31.823 0.022 0.000 1.060 217 V HN 0.281 nan 8.190 nan 0.000 0.437 218 L N 2.310 123.565 121.223 0.053 0.000 2.333 218 L HA 0.815 5.155 4.340 -0.001 0.000 0.280 218 L C -0.780 176.137 176.870 0.078 0.000 1.004 218 L CA -0.240 54.644 54.840 0.072 0.000 0.820 218 L CB 1.749 43.839 42.059 0.052 0.000 1.247 218 L HN 0.654 nan 8.230 nan 0.000 0.416 219 V N 7.102 127.091 119.914 0.125 0.000 2.293 219 V HA 0.381 4.500 4.120 -0.001 0.000 0.275 219 V C 0.240 176.412 176.094 0.130 0.000 1.021 219 V CA -0.373 62.002 62.300 0.126 0.000 0.815 219 V CB 1.024 32.945 31.823 0.163 0.000 1.025 219 V HN 0.599 nan 8.190 nan 0.000 0.448 220 I N 6.351 126.961 120.570 0.067 0.000 2.322 220 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 220 I C 0.100 176.220 176.117 0.005 0.000 1.060 220 I CA 0.023 61.343 61.300 0.033 0.000 1.309 220 I CB 0.585 38.593 38.000 0.013 0.000 1.415 220 I HN 0.376 nan 8.210 nan 0.000 0.492 221 L N 6.729 127.929 121.223 -0.038 0.000 2.421 221 L HA 0.304 4.643 4.340 -0.001 0.000 0.263 221 L C 1.323 178.103 176.870 -0.150 0.000 1.122 221 L CA -0.651 54.124 54.840 -0.109 0.000 0.804 221 L CB 0.699 42.614 42.059 -0.242 0.000 1.150 221 L HN 0.557 nan 8.230 nan 0.000 0.457 222 K N 0.272 120.593 120.400 -0.131 0.000 2.155 222 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 222 K C 1.829 178.343 176.600 -0.143 0.000 1.052 222 K CA 0.520 56.743 56.287 -0.106 0.000 0.948 222 K CB 0.011 32.470 32.500 -0.069 0.000 0.728 222 K HN 0.333 nan 8.250 nan 0.000 0.448 223 K N 0.378 120.637 120.400 -0.235 0.000 2.281 223 K HA -0.141 4.178 4.320 -0.001 0.000 0.203 223 K C 1.267 177.730 176.600 -0.228 0.000 1.046 223 K CA 1.728 57.866 56.287 -0.249 0.000 0.938 223 K CB 0.193 32.456 32.500 -0.395 0.000 0.737 223 K HN 0.399 nan 8.250 nan 0.000 0.458 224 G N -0.169 108.467 108.800 -0.275 0.000 3.426 224 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.196 224 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.196 224 G C 0.384 175.223 174.900 -0.103 0.000 1.763 224 G CA -0.067 44.957 45.100 -0.128 0.000 1.210 224 G HN 0.281 nan 8.290 nan 0.000 0.472 225 F N 2.905 122.827 119.950 -0.046 0.000 2.456 225 F HA 0.700 5.227 4.527 -0.001 0.000 0.306 225 F C 0.547 176.285 175.800 -0.103 0.000 1.278 225 F CA 0.007 57.950 58.000 -0.095 0.000 1.264 225 F CB 0.259 39.166 39.000 -0.156 0.000 1.253 225 F HN 0.541 nan 8.300 nan 0.000 0.554 226 E N -0.417 119.863 120.200 0.133 0.000 2.429 226 E HA 0.529 4.879 4.350 -0.001 0.000 0.276 226 E C -2.054 174.520 176.600 -0.043 0.000 0.953 226 E CA -0.802 55.633 56.400 0.058 0.000 0.787 226 E CB 2.232 31.967 29.700 0.059 0.000 1.307 226 E HN 0.544 nan 8.360 nan 0.000 0.458 227 F N 0.195 120.236 119.950 0.152 0.000 2.522 227 F HA 0.546 5.073 4.527 -0.001 0.000 0.324 227 F C 0.335 176.189 175.800 0.091 0.000 1.077 227 F CA -0.856 57.227 58.000 0.138 0.000 0.944 227 F CB 2.387 41.466 39.000 0.131 0.000 1.175 227 F HN 0.256 nan 8.300 nan 0.000 0.468 228 R N 1.247 121.921 120.500 0.289 0.000 2.575 228 R HA 0.772 5.111 4.340 -0.001 0.000 0.293 228 R C -0.884 175.517 176.300 0.169 0.000 0.983 228 R CA -0.515 55.688 56.100 0.173 0.000 0.887 228 R CB 1.826 32.193 30.300 0.111 0.000 1.184 228 R HN 0.916 nan 8.270 nan 0.000 0.445 229 G N 2.180 111.052 108.800 0.120 0.000 2.430 229 G HA2 0.187 4.147 3.960 -0.001 0.000 0.300 229 G HA3 0.187 4.147 3.960 -0.001 0.000 0.300 229 G C -1.878 173.059 174.900 0.062 0.000 1.330 229 G CA -0.986 44.172 45.100 0.095 0.000 0.813 229 G HN 0.513 nan 8.290 nan 0.000 0.487 230 R N 0.025 120.554 120.500 0.048 0.000 2.221 230 R HA 0.507 4.847 4.340 -0.001 0.000 0.327 230 R C -0.466 175.851 176.300 0.028 0.000 1.033 230 R CA -0.672 55.448 56.100 0.033 0.000 0.887 230 R CB 0.810 31.127 30.300 0.027 0.000 1.057 230 R HN 0.440 nan 8.270 nan 0.000 0.455 231 L N 7.687 128.925 121.223 0.025 0.000 2.433 231 L HA 0.140 4.480 4.340 -0.001 0.000 0.275 231 L C 0.515 177.404 176.870 0.031 0.000 1.128 231 L CA 0.570 55.428 54.840 0.030 0.000 0.875 231 L CB 0.624 42.698 42.059 0.025 0.000 1.171 231 L HN 0.821 nan 8.230 nan 0.000 0.463 232 I N 1.724 122.314 120.570 0.034 0.000 4.139 232 I HA 0.625 4.794 4.170 -0.001 0.000 0.335 232 I C 0.686 176.821 176.117 0.030 0.000 1.327 232 I CA 0.103 61.417 61.300 0.023 0.000 1.112 232 I CB 0.151 38.156 38.000 0.009 0.000 1.058 232 I HN 0.611 nan 8.210 nan 0.000 0.396 233 G N 0.902 109.743 108.800 0.068 0.000 2.523 233 G HA2 0.552 4.511 3.960 -0.001 0.000 0.291 233 G HA3 0.552 4.511 3.960 -0.001 0.000 0.291 233 G C -1.819 173.175 174.900 0.157 0.000 1.450 233 G CA -0.306 44.823 45.100 0.048 0.000 0.790 233 G HN 0.369 nan 8.290 nan 0.000 0.496 234 Y N -1.255 119.050 120.300 0.008 0.000 2.852 234 Y HA 0.758 5.307 4.550 -0.001 0.000 0.350 234 Y C -1.599 174.323 175.900 0.036 0.000 1.272 234 Y CA -0.774 57.337 58.100 0.019 0.000 1.086 234 Y CB 1.013 39.486 38.460 0.020 0.000 1.408 234 Y HN 0.947 nan 8.280 nan 0.000 0.447 235 D N -0.155 120.356 120.400 0.185 0.000 2.677 235 D HA 0.258 4.898 4.640 -0.001 0.000 0.298 235 D C 0.701 177.108 176.300 0.179 0.000 1.250 235 D CA -0.362 53.699 54.000 0.102 0.000 0.888 235 D CB 0.527 41.382 40.800 0.091 0.000 1.397 235 D HN 0.883 nan 8.370 nan 0.000 0.461 236 I N -1.226 119.357 120.570 0.020 0.000 2.567 236 I HA -0.146 4.023 4.170 -0.001 0.000 0.257 236 I C 0.806 176.832 176.117 -0.151 0.000 1.184 236 I CA 1.419 62.668 61.300 -0.086 0.000 1.451 236 I CB -1.881 35.999 38.000 -0.199 0.000 1.089 236 I HN 0.369 nan 8.210 nan 0.000 0.441 237 H N 0.857 119.957 119.070 0.050 0.000 2.551 237 H HA 0.268 4.823 4.556 -0.001 0.000 0.266 237 H C 0.739 176.089 175.328 0.038 0.000 0.977 237 H CA 0.220 56.287 56.048 0.032 0.000 1.163 237 H CB 0.152 29.925 29.762 0.019 0.000 1.381 237 H HN 0.151 nan 8.280 nan 0.000 0.581 238 L N 0.506 121.819 121.223 0.149 0.000 4.236 238 L HA -0.214 4.125 4.340 -0.001 0.000 0.399 238 L C -0.867 176.071 176.870 0.114 0.000 1.146 238 L CA 0.076 54.986 54.840 0.118 0.000 0.947 238 L CB -1.572 40.526 42.059 0.065 0.000 2.149 238 L HN 0.362 nan 8.230 nan 0.000 0.705 239 N N -0.059 118.722 118.700 0.136 0.000 2.530 239 N HA 0.683 5.423 4.740 -0.001 0.000 0.273 239 N C 0.127 175.694 175.510 0.095 0.000 1.173 239 N CA 0.526 53.624 53.050 0.080 0.000 0.967 239 N CB 1.537 40.060 38.487 0.059 0.000 1.109 239 N HN 0.248 nan 8.380 nan 0.000 0.453 240 V N -1.430 118.512 119.914 0.046 0.000 3.040 240 V HA 0.701 4.821 4.120 -0.001 0.000 0.312 240 V C -0.514 175.579 176.094 -0.001 0.000 1.115 240 V CA -0.877 61.460 62.300 0.061 0.000 0.998 240 V CB 1.935 33.791 31.823 0.054 0.000 1.042 240 V HN 0.209 nan 8.190 nan 0.000 0.433 241 V N 4.070 123.992 119.914 0.013 0.000 2.409 241 V HA 0.578 4.697 4.120 -0.001 0.000 0.291 241 V C -0.304 175.781 176.094 -0.015 0.000 1.020 241 V CA -0.355 61.930 62.300 -0.024 0.000 0.848 241 V CB 1.276 33.089 31.823 -0.017 0.000 0.990 241 V HN 0.817 nan 8.190 nan 0.000 0.430 242 L N 3.978 125.175 121.223 -0.043 0.000 2.346 242 L HA 0.925 5.264 4.340 -0.001 0.000 0.274 242 L C 0.203 177.076 176.870 0.005 0.000 1.007 242 L CA -0.645 54.188 54.840 -0.012 0.000 0.818 242 L CB 1.936 43.985 42.059 -0.016 0.000 1.284 242 L HN 0.695 nan 8.230 nan 0.000 0.424 243 A N 0.959 123.794 122.820 0.026 0.000 2.325 243 A HA 0.569 4.889 4.320 -0.001 0.000 0.333 243 A C -0.575 177.043 177.584 0.056 0.000 1.155 243 A CA -0.451 51.608 52.037 0.036 0.000 0.814 243 A CB 0.561 19.577 19.000 0.026 0.000 1.206 243 A HN 0.885 nan 8.150 nan 0.000 0.482 244 D N -0.370 120.070 120.400 0.067 0.000 2.904 244 D HA -0.139 4.501 4.640 -0.001 0.000 0.231 244 D C 0.237 176.599 176.300 0.103 0.000 1.185 244 D CA 1.419 55.462 54.000 0.073 0.000 0.783 244 D CB -1.304 39.526 40.800 0.050 0.000 0.961 244 D HN 1.001 nan 8.370 nan 0.000 0.409 245 A N 1.167 124.082 122.820 0.159 0.000 2.295 245 A HA 0.609 4.929 4.320 -0.001 0.000 0.318 245 A C 0.300 178.049 177.584 0.275 0.000 1.134 245 A CA -0.467 51.713 52.037 0.238 0.000 0.827 245 A CB 1.261 20.429 19.000 0.281 0.000 1.136 245 A HN 0.198 nan 8.150 nan 0.000 0.493 246 E N 1.211 121.592 120.200 0.302 0.000 2.241 246 E HA 0.277 4.627 4.350 -0.001 0.000 0.263 246 E C -1.027 175.705 176.600 0.221 0.000 0.882 246 E CA -0.303 56.215 56.400 0.198 0.000 0.769 246 E CB 1.997 31.753 29.700 0.094 0.000 1.185 246 E HN 0.710 nan 8.360 nan 0.000 0.415 247 M N 5.280 124.950 119.600 0.118 0.000 2.156 247 M HA 0.289 4.769 4.480 -0.001 0.000 0.345 247 M C -1.258 174.899 176.300 -0.238 0.000 1.398 247 M CA -0.031 55.111 55.300 -0.264 0.000 1.148 247 M CB 0.068 32.525 32.600 -0.238 0.000 1.663 247 M HN 0.533 nan 8.290 nan 0.000 0.464 248 I N 4.738 125.177 120.570 -0.218 0.000 2.392 248 I HA 0.331 4.501 4.170 -0.001 0.000 0.295 248 I C -0.335 175.723 176.117 -0.097 0.000 0.985 248 I CA -0.443 60.791 61.300 -0.111 0.000 1.221 248 I CB 1.740 39.718 38.000 -0.037 0.000 1.366 248 I HN 0.660 nan 8.210 nan 0.000 0.467 249 Q N 4.908 124.659 119.800 -0.082 0.000 2.271 249 Q HA 0.207 4.546 4.340 -0.001 0.000 0.268 249 Q C -1.117 174.870 176.000 -0.021 0.000 1.021 249 Q CA -0.530 55.247 55.803 -0.043 0.000 0.802 249 Q CB 1.439 30.106 28.738 -0.119 0.000 1.282 249 Q HN 0.626 nan 8.270 nan 0.000 0.431 250 D N 3.110 123.515 120.400 0.008 0.000 2.811 250 D HA -0.221 4.418 4.640 -0.001 0.000 0.231 250 D C 0.614 176.911 176.300 -0.004 0.000 1.157 250 D CA 2.050 56.053 54.000 0.004 0.000 0.716 250 D CB -1.183 39.616 40.800 -0.001 0.000 1.077 250 D HN 1.093 nan 8.370 nan 0.000 0.428 251 G N -0.123 108.674 108.800 -0.005 0.000 2.159 251 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.256 251 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.256 251 G C 0.026 174.917 174.900 -0.016 0.000 0.977 251 G CA 0.497 45.593 45.100 -0.007 0.000 0.652 251 G HN 0.648 nan 8.290 nan 0.000 0.531 252 E N 0.120 120.303 120.200 -0.027 0.000 2.210 252 E HA 0.535 4.885 4.350 -0.001 0.000 0.266 252 E C -0.075 176.492 176.600 -0.055 0.000 0.883 252 E CA -0.890 55.488 56.400 -0.037 0.000 0.761 252 E CB 1.839 31.515 29.700 -0.040 0.000 1.156 252 E HN 0.108 nan 8.360 nan 0.000 0.412 253 V N 6.077 125.962 119.914 -0.049 0.000 2.364 253 V HA -0.004 4.115 4.120 -0.001 0.000 0.252 253 V C 1.181 177.226 176.094 -0.081 0.000 1.075 253 V CA 0.159 62.423 62.300 -0.059 0.000 1.033 253 V CB 0.367 32.167 31.823 -0.037 0.000 1.116 253 V HN 0.673 nan 8.190 nan 0.000 0.488 254 V N 2.068 121.913 119.914 -0.115 0.000 3.649 254 V HA 0.414 4.533 4.120 -0.001 0.000 0.275 254 V C 0.505 176.512 176.094 -0.145 0.000 1.281 254 V CA 0.569 62.792 62.300 -0.128 0.000 1.143 254 V CB -0.489 31.239 31.823 -0.157 0.000 0.892 254 V HN 0.708 nan 8.190 nan 0.000 0.441 255 K N -0.050 120.256 120.400 -0.156 0.000 2.597 255 K HA 0.659 4.979 4.320 -0.001 0.000 0.282 255 K C -1.301 175.133 176.600 -0.276 0.000 0.975 255 K CA -0.682 55.462 56.287 -0.238 0.000 0.867 255 K CB 2.169 34.517 32.500 -0.254 0.000 1.465 255 K HN 0.255 nan 8.250 nan 0.000 0.417 256 R N 1.636 121.847 120.500 -0.482 0.000 2.698 256 R HA 0.475 4.815 4.340 -0.001 0.000 0.275 256 R C -1.588 174.354 176.300 -0.597 0.000 1.001 256 R CA -0.924 54.959 56.100 -0.362 0.000 0.896 256 R CB 1.717 31.926 30.300 -0.152 0.000 1.218 256 R HN 0.483 nan 8.270 nan 0.000 0.462 257 Y N -1.300 119.039 120.300 0.066 0.000 2.504 257 Y HA 0.311 4.860 4.550 -0.001 0.000 0.344 257 Y C 1.099 177.016 175.900 0.029 0.000 1.023 257 Y CA -0.946 57.180 58.100 0.043 0.000 1.020 257 Y CB 2.007 40.492 38.460 0.042 0.000 1.282 257 Y HN 0.818 nan 8.280 nan 0.000 0.454 258 G N 1.249 110.145 108.800 0.160 0.000 2.402 258 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.216 258 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.216 258 G C 0.042 174.992 174.900 0.083 0.000 1.162 258 G CA 0.656 45.812 45.100 0.093 0.000 0.777 258 G HN 0.422 nan 8.290 nan 0.000 0.539 259 K N -0.918 119.531 120.400 0.082 0.000 2.525 259 K HA 0.639 4.958 4.320 -0.001 0.000 0.254 259 K C -2.124 174.465 176.600 -0.017 0.000 0.934 259 K CA -0.780 55.524 56.287 0.029 0.000 0.802 259 K CB 2.145 34.652 32.500 0.012 0.000 1.295 259 K HN 0.059 nan 8.250 nan 0.000 0.433 260 I N 3.249 123.765 120.570 -0.089 0.000 2.752 260 I HA 0.366 4.535 4.170 -0.001 0.000 0.295 260 I C -1.627 174.369 176.117 -0.202 0.000 1.219 260 I CA -0.935 60.238 61.300 -0.212 0.000 1.030 260 I CB 2.102 39.842 38.000 -0.433 0.000 1.259 260 I HN 0.347 nan 8.210 nan 0.000 0.423 261 V N 7.876 127.675 119.914 -0.191 0.000 2.370 261 V HA 0.450 4.569 4.120 -0.001 0.000 0.283 261 V C -0.010 175.976 176.094 -0.179 0.000 1.023 261 V CA -0.348 61.865 62.300 -0.144 0.000 0.857 261 V CB 1.318 33.084 31.823 -0.095 0.000 0.985 261 V HN 0.414 nan 8.190 nan 0.000 0.443 262 I N 4.971 125.440 120.570 -0.168 0.000 2.330 262 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 262 I C 0.606 176.679 176.117 -0.074 0.000 1.001 262 I CA -0.544 60.661 61.300 -0.159 0.000 1.193 262 I CB 1.177 39.057 38.000 -0.201 0.000 1.345 262 I HN 0.532 nan 8.210 nan 0.000 0.461 263 R N 4.680 125.146 120.500 -0.058 0.000 2.457 263 R HA 0.058 4.397 4.340 -0.001 0.000 0.335 263 R C 1.347 177.642 176.300 -0.009 0.000 1.003 263 R CA 0.193 56.274 56.100 -0.032 0.000 1.003 263 R CB 0.551 30.830 30.300 -0.035 0.000 0.950 263 R HN 0.951 nan 8.270 nan 0.000 0.428 264 G N 3.141 111.950 108.800 0.014 0.000 2.568 264 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.220 264 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.220 264 G C 0.909 175.823 174.900 0.024 0.000 1.104 264 G CA 1.032 46.151 45.100 0.031 0.000 0.738 264 G HN 0.846 nan 8.290 nan 0.000 0.574 265 D N 0.315 120.724 120.400 0.016 0.000 2.310 265 D HA -0.065 4.574 4.640 -0.001 0.000 0.212 265 D C 1.936 178.236 176.300 -0.002 0.000 0.965 265 D CA 0.913 54.919 54.000 0.010 0.000 0.879 265 D CB -0.145 40.656 40.800 0.002 0.000 0.921 265 D HN 0.290 nan 8.370 nan 0.000 0.510 266 N N -0.281 118.416 118.700 -0.006 0.000 2.280 266 N HA 0.036 4.775 4.740 -0.001 0.000 0.192 266 N C -0.341 175.155 175.510 -0.023 0.000 1.109 266 N CA -0.005 53.033 53.050 -0.020 0.000 0.855 266 N CB 1.296 39.771 38.487 -0.020 0.000 0.974 266 N HN 0.086 nan 8.380 nan 0.000 0.482 267 V N 1.926 121.836 119.914 -0.005 0.000 2.614 267 V HA 0.074 4.194 4.120 -0.001 0.000 0.291 267 V C 1.422 177.511 176.094 -0.007 0.000 1.049 267 V CA -0.029 62.271 62.300 0.000 0.000 1.038 267 V CB 1.956 33.786 31.823 0.013 0.000 0.980 267 V HN 0.102 nan 8.190 nan 0.000 0.481 268 L N 3.983 125.199 121.223 -0.010 0.000 2.388 268 L HA 0.670 5.009 4.340 -0.001 0.000 0.209 268 L C 0.719 177.586 176.870 -0.005 0.000 1.061 268 L CA 1.130 55.962 54.840 -0.013 0.000 0.834 268 L CB 0.383 42.429 42.059 -0.023 0.000 1.029 268 L HN 0.809 nan 8.230 nan 0.000 0.473 269 A N -0.799 122.022 122.820 0.002 0.000 2.566 269 A HA 0.643 4.963 4.320 -0.001 0.000 0.290 269 A C -1.646 175.946 177.584 0.012 0.000 1.071 269 A CA -0.473 51.566 52.037 0.004 0.000 0.658 269 A CB 0.945 19.946 19.000 0.002 0.000 1.285 269 A HN -0.020 nan 8.150 nan 0.000 0.427 270 I N 0.738 121.312 120.570 0.006 0.000 2.571 270 I HA 0.489 4.659 4.170 -0.001 0.000 0.289 270 I C -0.369 175.749 176.117 0.002 0.000 1.115 270 I CA -0.346 60.959 61.300 0.009 0.000 1.045 270 I CB 2.231 40.229 38.000 -0.004 0.000 1.238 270 I HN 0.521 nan 8.210 nan 0.000 0.424 271 S N 6.868 122.575 115.700 0.011 0.000 2.502 271 S HA 0.642 5.111 4.470 -0.001 0.000 0.304 271 S C -2.730 171.874 174.600 0.007 0.000 1.097 271 S CA -1.502 56.701 58.200 0.006 0.000 1.045 271 S CB 1.845 65.052 63.200 0.011 0.000 1.019 271 S HN 0.196 nan 8.310 nan 0.000 0.481 272 P HA 0.306 nan 4.420 nan 0.000 0.287 272 P C -0.528 176.775 177.300 0.005 0.000 1.294 272 P CA -0.195 62.905 63.100 -0.001 0.000 0.776 272 P CB 1.017 32.712 31.700 -0.009 0.000 0.889 273 T N 0.000 114.560 114.554 0.010 0.000 0.000 273 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 273 T CA 0.000 62.108 62.100 0.012 0.000 0.000 273 T CB 0.000 68.879 68.868 0.019 0.000 0.000 273 T HN 0.000 nan 8.240 nan 0.000 0.000