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 1f66_1_D DATA FIRST_RESID 1228 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK 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 1228 K HA 0.000 nan 4.320 nan 0.000 0.191 1228 K C 0.000 176.598 176.600 -0.003 0.000 0.988 1228 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 1228 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 1229 T N -0.754 113.798 114.554 -0.004 0.000 2.978 1229 T HA 0.194 4.546 4.350 0.003 0.000 0.248 1229 T C 0.387 175.084 174.700 -0.005 0.000 1.018 1229 T CA -0.256 61.842 62.100 -0.003 0.000 1.026 1229 T CB -0.257 68.610 68.868 -0.003 0.000 1.032 1229 T HN 0.472 nan 8.240 nan 0.000 0.485 1230 R N 3.329 123.825 120.500 -0.008 0.000 2.404 1230 R HA 0.282 4.624 4.340 0.003 0.000 0.315 1230 R C -0.280 176.012 176.300 -0.014 0.000 1.032 1230 R CA -0.433 55.660 56.100 -0.011 0.000 0.992 1230 R CB -0.172 30.120 30.300 -0.014 0.000 0.959 1230 R HN 0.430 nan 8.270 nan 0.000 0.428 1231 K N 2.973 123.364 120.400 -0.014 0.000 2.213 1231 K HA 0.225 4.547 4.320 0.003 0.000 0.270 1231 K C -0.688 175.894 176.600 -0.031 0.000 1.002 1231 K CA -0.790 55.487 56.287 -0.017 0.000 0.868 1231 K CB 1.707 34.203 32.500 -0.006 0.000 1.093 1231 K HN 0.474 nan 8.250 nan 0.000 0.454 1232 E N 1.651 121.821 120.200 -0.050 0.000 2.392 1232 E HA 0.015 4.367 4.350 0.003 0.000 0.264 1232 E C -0.553 175.983 176.600 -0.107 0.000 1.024 1232 E CA 0.116 56.460 56.400 -0.094 0.000 0.903 1232 E CB 1.491 31.108 29.700 -0.138 0.000 0.963 1232 E HN 0.660 nan 8.360 nan 0.000 0.432 1233 S N 1.625 117.246 115.700 -0.131 0.000 2.627 1233 S HA 0.365 4.837 4.470 0.003 0.000 0.283 1233 S C -0.745 173.773 174.600 -0.137 0.000 1.127 1233 S CA -0.568 57.582 58.200 -0.083 0.000 0.863 1233 S CB 0.643 63.842 63.200 -0.001 0.000 1.121 1233 S HN 0.480 nan 8.310 nan 0.000 0.479 1234 Y N 1.444 121.819 120.300 0.125 0.000 2.467 1234 Y HA 0.382 4.934 4.550 0.003 0.000 0.250 1234 Y C 2.141 178.152 175.900 0.186 0.000 1.155 1234 Y CA 0.394 58.637 58.100 0.237 0.000 1.249 1234 Y CB -0.105 38.437 38.460 0.136 0.000 1.146 1234 Y HN 0.793 nan 8.280 nan 0.000 0.524 1235 A N 1.126 124.062 122.820 0.193 0.000 1.917 1235 A HA -0.229 4.092 4.320 0.003 0.000 0.219 1235 A C 2.176 179.815 177.584 0.092 0.000 1.182 1235 A CA 2.205 54.323 52.037 0.136 0.000 0.633 1235 A CB -1.066 18.000 19.000 0.109 0.000 0.819 1235 A HN 0.618 nan 8.150 nan 0.000 0.448 1236 I N -3.909 116.608 120.570 -0.089 0.000 2.286 1236 I HA -0.232 3.940 4.170 0.003 0.000 0.248 1236 I C 2.245 178.250 176.117 -0.187 0.000 1.115 1236 I CA 1.687 62.873 61.300 -0.191 0.000 1.392 1236 I CB -0.712 37.041 38.000 -0.412 0.000 1.065 1236 I HN 0.295 nan 8.210 nan 0.000 0.418 1237 Y N 1.571 121.948 120.300 0.128 0.000 2.242 1237 Y HA -0.060 4.492 4.550 0.003 0.000 0.291 1237 Y C 2.766 178.738 175.900 0.119 0.000 1.137 1237 Y CA 1.163 59.337 58.100 0.124 0.000 1.181 1237 Y CB -1.118 37.431 38.460 0.148 0.000 0.989 1237 Y HN -0.045 nan 8.280 nan 0.000 0.527 1238 V N -1.060 119.000 119.914 0.244 0.000 2.295 1238 V HA -0.315 3.806 4.120 0.003 0.000 0.246 1238 V C 1.975 178.110 176.094 0.067 0.000 1.049 1238 V CA 1.757 64.136 62.300 0.131 0.000 1.024 1238 V CB -0.816 31.060 31.823 0.088 0.000 0.648 1238 V HN 0.323 nan 8.190 nan 0.000 0.447 1239 Y N 1.035 121.371 120.300 0.060 0.000 2.128 1239 Y HA -0.263 4.288 4.550 0.003 0.000 0.284 1239 Y C 2.511 178.434 175.900 0.038 0.000 1.154 1239 Y CA 1.810 59.931 58.100 0.035 0.000 1.149 1239 Y CB -0.391 38.070 38.460 0.002 0.000 0.976 1239 Y HN 0.221 nan 8.280 nan 0.000 0.505 1240 K N -0.832 119.699 120.400 0.217 0.000 2.020 1240 K HA -0.208 4.114 4.320 0.003 0.000 0.212 1240 K C 1.992 178.667 176.600 0.124 0.000 1.050 1240 K CA 2.032 58.410 56.287 0.151 0.000 0.929 1240 K CB -0.772 31.808 32.500 0.134 0.000 0.714 1240 K HN 0.132 nan 8.250 nan 0.000 0.443 1241 V N 1.763 121.746 119.914 0.115 0.000 2.343 1241 V HA -0.235 3.887 4.120 0.003 0.000 0.247 1241 V C 2.237 178.366 176.094 0.058 0.000 1.051 1241 V CA 1.507 63.853 62.300 0.077 0.000 1.036 1241 V CB -0.466 31.403 31.823 0.075 0.000 0.654 1241 V HN 0.278 nan 8.190 nan 0.000 0.451 1242 L N 0.333 121.590 121.223 0.057 0.000 2.042 1242 L HA -0.149 4.192 4.340 0.003 0.000 0.210 1242 L C 2.421 179.347 176.870 0.093 0.000 1.076 1242 L CA 1.961 56.833 54.840 0.052 0.000 0.749 1242 L CB -0.759 41.280 42.059 -0.033 0.000 0.893 1242 L HN 0.156 nan 8.230 nan 0.000 0.432 1243 K N -0.226 120.248 120.400 0.123 0.000 2.097 1243 K HA -0.157 4.164 4.320 0.003 0.000 0.206 1243 K C 2.041 178.680 176.600 0.065 0.000 1.049 1243 K CA 1.702 58.058 56.287 0.116 0.000 0.933 1243 K CB -0.444 32.130 32.500 0.124 0.000 0.717 1243 K HN 0.607 nan 8.250 nan 0.000 0.442 1244 Q N 0.567 120.394 119.800 0.045 0.000 2.167 1244 Q HA -0.081 4.260 4.340 0.003 0.000 0.202 1244 Q C 2.153 178.131 176.000 -0.037 0.000 0.970 1244 Q CA 1.524 57.334 55.803 0.011 0.000 0.855 1244 Q CB -0.119 28.625 28.738 0.011 0.000 0.911 1244 Q HN 0.302 nan 8.270 nan 0.000 0.438 1245 V N -3.194 116.676 119.914 -0.073 0.000 2.992 1245 V HA 0.056 4.177 4.120 0.003 0.000 0.250 1245 V C 0.518 176.352 176.094 -0.433 0.000 1.090 1245 V CA 0.718 62.870 62.300 -0.246 0.000 1.101 1245 V CB 0.177 31.833 31.823 -0.279 0.000 0.743 1245 V HN 0.266 nan 8.190 nan 0.000 0.468 1246 H N 0.103 119.183 119.070 0.016 0.000 2.562 1246 H HA 0.356 4.913 4.556 0.002 0.000 0.230 1246 H C -2.366 172.980 175.328 0.029 0.000 1.415 1246 H CA -1.490 54.568 56.048 0.016 0.000 1.454 1246 H CB 1.222 30.988 29.762 0.007 0.000 1.716 1246 H HN 0.276 nan 8.280 nan 0.000 0.538 1247 P HA -0.176 nan 4.420 nan 0.000 0.218 1247 P C 0.677 178.033 177.300 0.093 0.000 1.150 1247 P CA 1.471 64.626 63.100 0.091 0.000 0.841 1247 P CB 0.435 32.171 31.700 0.060 0.000 0.784 1248 D N -1.972 118.484 120.400 0.092 0.000 2.463 1248 D HA 0.097 4.739 4.640 0.003 0.000 0.224 1248 D C -0.042 176.294 176.300 0.061 0.000 1.174 1248 D CA 0.402 54.442 54.000 0.068 0.000 0.829 1248 D CB 0.002 40.830 40.800 0.047 0.000 0.993 1248 D HN 0.112 nan 8.370 nan 0.000 0.497 1249 T N 0.075 114.677 114.554 0.080 0.000 2.797 1249 T HA 0.572 4.924 4.350 0.003 0.000 0.279 1249 T C 0.553 175.298 174.700 0.075 0.000 0.991 1249 T CA -0.608 61.516 62.100 0.041 0.000 0.979 1249 T CB 2.240 71.099 68.868 -0.015 0.000 0.943 1249 T HN 0.041 nan 8.240 nan 0.000 0.444 1250 G N 1.362 110.197 108.800 0.059 0.000 2.613 1250 G HA2 0.778 4.739 3.960 0.003 0.000 0.303 1250 G HA3 0.778 4.739 3.960 0.003 0.000 0.303 1250 G C -1.197 173.698 174.900 -0.008 0.000 1.312 1250 G CA -0.626 44.535 45.100 0.101 0.000 1.036 1250 G HN 0.772 nan 8.290 nan 0.000 0.513 1251 I N 0.264 120.814 120.570 -0.033 0.000 2.571 1251 I HA 0.355 4.527 4.170 0.003 0.000 0.289 1251 I C 0.496 176.603 176.117 -0.017 0.000 1.115 1251 I CA -0.719 60.524 61.300 -0.095 0.000 1.045 1251 I CB 1.912 39.761 38.000 -0.252 0.000 1.238 1251 I HN 0.692 nan 8.210 nan 0.000 0.424 1252 S N 4.002 119.697 115.700 -0.007 0.000 2.580 1252 S HA 0.059 4.531 4.470 0.003 0.000 0.266 1252 S C 1.313 175.924 174.600 0.018 0.000 1.354 1252 S CA 0.217 58.426 58.200 0.014 0.000 1.008 1252 S CB 1.417 64.620 63.200 0.004 0.000 0.898 1252 S HN 0.811 nan 8.310 nan 0.000 0.555 1253 S N 1.637 117.356 115.700 0.030 0.000 2.402 1253 S HA -0.076 4.396 4.470 0.003 0.000 0.229 1253 S C 1.612 176.226 174.600 0.024 0.000 1.021 1253 S CA 0.375 58.596 58.200 0.035 0.000 0.974 1253 S CB -0.439 62.783 63.200 0.038 0.000 0.800 1253 S HN 0.701 nan 8.310 nan 0.000 0.484 1254 K N 2.126 122.536 120.400 0.016 0.000 2.026 1254 K HA 0.094 4.415 4.320 0.003 0.000 0.208 1254 K C 2.537 179.143 176.600 0.010 0.000 1.048 1254 K CA 1.409 57.704 56.287 0.013 0.000 0.929 1254 K CB -1.096 31.409 32.500 0.007 0.000 0.713 1254 K HN 0.521 nan 8.250 nan 0.000 0.439 1255 A N 1.250 124.069 122.820 -0.002 0.000 1.933 1255 A HA -0.166 4.156 4.320 0.003 0.000 0.218 1255 A C 2.210 179.789 177.584 -0.007 0.000 1.175 1255 A CA 1.721 53.750 52.037 -0.014 0.000 0.628 1255 A CB -0.359 18.623 19.000 -0.031 0.000 0.814 1255 A HN 0.281 nan 8.150 nan 0.000 0.444 1256 M N -0.428 119.169 119.600 -0.004 0.000 2.254 1256 M HA -0.018 4.464 4.480 0.003 0.000 0.265 1256 M C 2.156 178.483 176.300 0.046 0.000 1.066 1256 M CA 1.945 57.249 55.300 0.008 0.000 1.123 1256 M CB -0.574 32.032 32.600 0.010 0.000 1.388 1256 M HN 0.327 nan 8.290 nan 0.000 0.425 1257 S N 0.103 115.829 115.700 0.044 0.000 2.356 1257 S HA -0.117 4.355 4.470 0.003 0.000 0.223 1257 S C 1.901 176.541 174.600 0.066 0.000 1.032 1257 S CA 1.719 59.952 58.200 0.056 0.000 1.005 1257 S CB -0.472 62.754 63.200 0.043 0.000 0.867 1257 S HN 0.594 nan 8.310 nan 0.000 0.449 1258 I N 1.533 122.133 120.570 0.051 0.000 2.163 1258 I HA -0.237 3.935 4.170 0.003 0.000 0.243 1258 I C 2.511 178.693 176.117 0.108 0.000 1.085 1258 I CA 1.246 62.581 61.300 0.059 0.000 1.347 1258 I CB -0.303 37.709 38.000 0.021 0.000 1.044 1258 I HN 0.352 nan 8.210 nan 0.000 0.408 1259 M N -0.209 119.451 119.600 0.100 0.000 2.159 1259 M HA -0.219 4.262 4.480 0.003 0.000 0.263 1259 M C 2.053 178.465 176.300 0.187 0.000 1.063 1259 M CA 1.698 57.101 55.300 0.172 0.000 1.110 1259 M CB -1.793 30.874 32.600 0.113 0.000 1.374 1259 M HN 0.258 nan 8.290 nan 0.000 0.411 1260 N N 0.387 119.175 118.700 0.148 0.000 2.120 1260 N HA -0.090 4.651 4.740 0.003 0.000 0.188 1260 N C 1.596 177.194 175.510 0.146 0.000 1.024 1260 N CA 1.700 54.852 53.050 0.169 0.000 0.852 1260 N CB 0.061 38.649 38.487 0.169 0.000 1.003 1260 N HN 0.221 nan 8.380 nan 0.000 0.424 1261 S N -0.340 115.443 115.700 0.137 0.000 2.368 1261 S HA -0.086 4.386 4.470 0.003 0.000 0.224 1261 S C 1.589 176.273 174.600 0.139 0.000 1.029 1261 S CA 0.738 59.012 58.200 0.123 0.000 0.988 1261 S CB -0.532 62.734 63.200 0.110 0.000 0.838 1261 S HN 0.478 nan 8.310 nan 0.000 0.462 1262 F N 3.040 122.996 119.950 0.009 0.000 2.095 1262 F HA -0.150 4.378 4.527 0.001 0.000 0.298 1262 F C 2.064 177.846 175.800 -0.030 0.000 1.104 1262 F CA 1.080 59.075 58.000 -0.008 0.000 1.232 1262 F CB -0.802 38.190 39.000 -0.014 0.000 0.987 1262 F HN -0.015 nan 8.300 nan 0.000 0.475 1263 V N 1.074 120.794 119.914 -0.324 0.000 2.358 1263 V HA -0.300 3.821 4.120 0.003 0.000 0.246 1263 V C 2.366 178.245 176.094 -0.359 0.000 1.047 1263 V CA 2.097 64.063 62.300 -0.557 0.000 1.035 1263 V CB -0.900 30.558 31.823 -0.608 0.000 0.658 1263 V HN 0.381 nan 8.190 nan 0.000 0.452 1264 N N 0.231 118.850 118.700 -0.135 0.000 2.120 1264 N HA -0.186 4.556 4.740 0.003 0.000 0.188 1264 N C 1.728 177.257 175.510 0.032 0.000 1.024 1264 N CA 1.771 54.841 53.050 0.033 0.000 0.852 1264 N CB -0.426 38.130 38.487 0.114 0.000 1.003 1264 N HN 0.538 nan 8.380 nan 0.000 0.424 1265 D N 0.908 121.298 120.400 -0.017 0.000 2.092 1265 D HA -0.097 4.544 4.640 0.003 0.000 0.193 1265 D C 1.967 178.230 176.300 -0.063 0.000 0.994 1265 D CA 0.754 54.748 54.000 -0.010 0.000 0.828 1265 D CB -0.200 40.619 40.800 0.032 0.000 0.963 1265 D HN -0.057 nan 8.370 nan 0.000 0.450 1266 V N 0.382 120.188 119.914 -0.181 0.000 2.332 1266 V HA -0.210 3.911 4.120 0.003 0.000 0.248 1266 V C 2.341 178.372 176.094 -0.105 0.000 1.055 1266 V CA 1.722 63.907 62.300 -0.191 0.000 1.038 1266 V CB -0.758 30.833 31.823 -0.387 0.000 0.651 1266 V HN 0.215 nan 8.190 nan 0.000 0.450 1267 F N 1.563 121.386 119.950 -0.213 0.000 2.134 1267 F HA -0.180 4.350 4.527 0.005 0.000 0.299 1267 F C 2.589 178.337 175.800 -0.088 0.000 1.097 1267 F CA 2.174 60.086 58.000 -0.147 0.000 1.264 1267 F CB -0.384 38.532 39.000 -0.139 0.000 1.001 1267 F HN 0.350 nan 8.300 nan 0.000 0.479 1268 E N 0.619 120.735 120.200 -0.140 0.000 2.051 1268 E HA -0.261 4.090 4.350 0.003 0.000 0.192 1268 E C 2.332 178.797 176.600 -0.224 0.000 0.991 1268 E CA 1.360 57.641 56.400 -0.200 0.000 0.799 1268 E CB -0.538 29.140 29.700 -0.038 0.000 0.748 1268 E HN 0.452 nan 8.360 nan 0.000 0.449 1269 R N -0.004 120.407 120.500 -0.149 0.000 2.091 1269 R HA -0.096 4.246 4.340 0.003 0.000 0.238 1269 R C 2.574 178.777 176.300 -0.161 0.000 1.136 1269 R CA 1.660 57.687 56.100 -0.122 0.000 0.959 1269 R CB -0.348 29.909 30.300 -0.072 0.000 0.856 1269 R HN 0.282 nan 8.270 nan 0.000 0.437 1270 I N 0.347 120.791 120.570 -0.209 0.000 2.286 1270 I HA -0.220 3.952 4.170 0.003 0.000 0.245 1270 I C 2.525 178.481 176.117 -0.267 0.000 1.104 1270 I CA 1.191 62.370 61.300 -0.201 0.000 1.397 1270 I CB -0.240 37.663 38.000 -0.160 0.000 1.072 1270 I HN 0.160 nan 8.210 nan 0.000 0.417 1271 A N 0.560 123.104 122.820 -0.460 0.000 1.877 1271 A HA -0.134 4.187 4.320 0.003 0.000 0.216 1271 A C 2.445 179.872 177.584 -0.262 0.000 1.186 1271 A CA 1.873 53.652 52.037 -0.429 0.000 0.620 1271 A CB -1.592 17.000 19.000 -0.681 0.000 0.822 1271 A HN 0.448 nan 8.150 nan 0.000 0.443 1272 G N -0.409 108.249 108.800 -0.236 0.000 2.553 1272 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 1272 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 1272 G C 1.438 176.257 174.900 -0.136 0.000 1.195 1272 G CA 1.145 46.150 45.100 -0.158 0.000 0.779 1272 G HN 0.462 nan 8.290 nan 0.000 0.577 1273 E N 0.755 120.885 120.200 -0.117 0.000 2.118 1273 E HA -0.102 4.250 4.350 0.003 0.000 0.195 1273 E C 2.945 179.479 176.600 -0.111 0.000 0.992 1273 E CA 1.082 57.429 56.400 -0.089 0.000 0.804 1273 E CB -0.535 29.131 29.700 -0.057 0.000 0.741 1273 E HN 0.368 nan 8.360 nan 0.000 0.458 1274 A N 0.687 123.434 122.820 -0.122 0.000 1.933 1274 A HA -0.144 4.178 4.320 0.003 0.000 0.218 1274 A C 2.512 180.020 177.584 -0.127 0.000 1.175 1274 A CA 1.712 53.682 52.037 -0.110 0.000 0.628 1274 A CB -0.435 18.502 19.000 -0.105 0.000 0.814 1274 A HN 0.174 nan 8.150 nan 0.000 0.444 1275 S N -0.282 115.332 115.700 -0.143 0.000 2.343 1275 S HA -0.181 4.290 4.470 0.003 0.000 0.219 1275 S C 2.105 176.590 174.600 -0.192 0.000 1.033 1275 S CA 1.525 59.639 58.200 -0.144 0.000 1.014 1275 S CB -0.351 62.763 63.200 -0.143 0.000 0.915 1275 S HN 0.640 nan 8.310 nan 0.000 0.435 1276 R N 0.563 120.901 120.500 -0.270 0.000 2.094 1276 R HA -0.114 4.228 4.340 0.003 0.000 0.239 1276 R C 2.318 178.125 176.300 -0.821 0.000 1.137 1276 R CA 1.368 57.149 56.100 -0.532 0.000 0.943 1276 R CB -0.853 29.132 30.300 -0.525 0.000 0.850 1276 R HN 0.240 nan 8.270 nan 0.000 0.433 1277 L N 1.068 122.006 121.223 -0.475 0.000 1.997 1277 L HA -0.249 4.093 4.340 0.003 0.000 0.216 1277 L C 2.366 179.134 176.870 -0.169 0.000 1.074 1277 L CA 2.219 56.913 54.840 -0.244 0.000 0.763 1277 L CB -0.871 41.141 42.059 -0.079 0.000 0.890 1277 L HN 0.236 nan 8.230 nan 0.000 0.434 1278 A N -1.650 121.090 122.820 -0.134 0.000 1.883 1278 A HA -0.304 4.017 4.320 0.003 0.000 0.217 1278 A C 2.380 179.942 177.584 -0.036 0.000 1.186 1278 A CA 1.849 53.849 52.037 -0.063 0.000 0.624 1278 A CB -1.148 17.822 19.000 -0.050 0.000 0.822 1278 A HN 0.776 nan 8.150 nan 0.000 0.444 1279 H N -1.680 117.271 119.070 -0.198 0.000 2.253 1279 H HA -0.237 4.320 4.556 0.001 0.000 0.296 1279 H C 1.947 177.257 175.328 -0.031 0.000 1.074 1279 H CA 2.383 58.345 56.048 -0.144 0.000 1.263 1279 H CB -0.362 29.267 29.762 -0.221 0.000 1.363 1279 H HN 0.511 nan 8.280 nan 0.000 0.489 1280 Y N 0.991 121.175 120.300 -0.193 0.000 2.283 1280 Y HA -0.170 4.380 4.550 0.001 0.000 0.285 1280 Y C 1.962 177.772 175.900 -0.151 0.000 1.176 1280 Y CA 1.012 58.969 58.100 -0.237 0.000 1.229 1280 Y CB -0.576 37.821 38.460 -0.104 0.000 0.975 1280 Y HN 0.383 nan 8.280 nan 0.000 0.537 1281 N N 0.001 118.727 118.700 0.043 0.000 2.251 1281 N HA 0.032 4.774 4.740 0.003 0.000 0.217 1281 N C -0.059 175.451 175.510 -0.000 0.000 1.124 1281 N CA 0.084 53.148 53.050 0.023 0.000 0.843 1281 N CB 0.213 38.717 38.487 0.028 0.000 1.024 1281 N HN 0.149 nan 8.380 nan 0.000 0.501 1282 K N 0.512 120.903 120.400 -0.016 0.000 3.096 1282 K HA -0.177 4.145 4.320 0.003 0.000 0.266 1282 K C -0.604 176.001 176.600 0.009 0.000 1.043 1282 K CA 0.689 56.975 56.287 -0.002 0.000 0.758 1282 K CB -0.585 31.913 32.500 -0.004 0.000 1.260 1282 K HN 0.100 nan 8.250 nan 0.000 0.481 1283 R N -0.653 119.853 120.500 0.010 0.000 2.711 1283 R HA 0.353 4.694 4.340 0.003 0.000 0.284 1283 R C 1.019 177.325 176.300 0.010 0.000 0.968 1283 R CA -0.371 55.734 56.100 0.007 0.000 0.924 1283 R CB 1.607 31.907 30.300 0.000 0.000 1.162 1283 R HN 0.181 nan 8.270 nan 0.000 0.465 1284 S N -1.394 114.310 115.700 0.006 0.000 2.512 1284 S HA 0.113 4.585 4.470 0.003 0.000 0.216 1284 S C 0.474 175.072 174.600 -0.005 0.000 1.006 1284 S CA -0.139 58.063 58.200 0.003 0.000 0.915 1284 S CB 0.460 63.664 63.200 0.006 0.000 0.824 1284 S HN 0.405 nan 8.310 nan 0.000 0.497 1285 T N 3.025 117.576 114.554 -0.005 0.000 2.799 1285 T HA 0.534 4.886 4.350 0.003 0.000 0.286 1285 T C -0.366 174.325 174.700 -0.014 0.000 0.973 1285 T CA -0.320 61.776 62.100 -0.007 0.000 1.035 1285 T CB 0.853 69.720 68.868 -0.002 0.000 0.932 1285 T HN 0.240 nan 8.240 nan 0.000 0.469 1286 I N 4.423 124.982 120.570 -0.018 0.000 2.297 1286 I HA 0.242 4.413 4.170 0.003 0.000 0.291 1286 I C 1.243 177.348 176.117 -0.020 0.000 1.033 1286 I CA -0.399 60.885 61.300 -0.026 0.000 1.253 1286 I CB 0.770 38.750 38.000 -0.034 0.000 1.396 1286 I HN 0.715 nan 8.210 nan 0.000 0.476 1287 T N 0.727 115.270 114.554 -0.018 0.000 2.876 1287 T HA 0.203 4.554 4.350 0.003 0.000 0.277 1287 T C 1.271 175.959 174.700 -0.020 0.000 0.997 1287 T CA -0.070 62.021 62.100 -0.015 0.000 0.966 1287 T CB 1.375 70.238 68.868 -0.008 0.000 1.312 1287 T HN 0.503 nan 8.240 nan 0.000 0.598 1288 S N -0.659 115.030 115.700 -0.019 0.000 2.453 1288 S HA -0.090 4.382 4.470 0.003 0.000 0.231 1288 S C 2.063 176.654 174.600 -0.016 0.000 1.005 1288 S CA 0.609 58.796 58.200 -0.022 0.000 0.949 1288 S CB -0.657 62.529 63.200 -0.024 0.000 0.774 1288 S HN 0.738 nan 8.310 nan 0.000 0.510 1289 R N 0.918 121.411 120.500 -0.011 0.000 2.092 1289 R HA -0.011 4.331 4.340 0.003 0.000 0.231 1289 R C 1.980 178.273 176.300 -0.012 0.000 1.119 1289 R CA 1.498 57.593 56.100 -0.008 0.000 0.970 1289 R CB -0.158 30.139 30.300 -0.004 0.000 0.864 1289 R HN 0.355 nan 8.270 nan 0.000 0.440 1290 E N 0.329 120.518 120.200 -0.018 0.000 2.072 1290 E HA -0.108 4.244 4.350 0.003 0.000 0.190 1290 E C 1.777 178.357 176.600 -0.032 0.000 0.982 1290 E CA 0.893 57.277 56.400 -0.026 0.000 0.803 1290 E CB -0.050 29.628 29.700 -0.037 0.000 0.755 1290 E HN 0.275 nan 8.360 nan 0.000 0.453 1291 I N 0.783 121.333 120.570 -0.033 0.000 2.226 1291 I HA -0.267 3.904 4.170 0.003 0.000 0.245 1291 I C 2.422 178.523 176.117 -0.027 0.000 1.100 1291 I CA 1.365 62.643 61.300 -0.036 0.000 1.374 1291 I CB -1.001 36.981 38.000 -0.029 0.000 1.057 1291 I HN 0.261 nan 8.210 nan 0.000 0.413 1292 Q N 0.723 120.512 119.800 -0.019 0.000 2.050 1292 Q HA -0.185 4.156 4.340 0.003 0.000 0.202 1292 Q C 2.167 178.161 176.000 -0.011 0.000 0.980 1292 Q CA 2.539 58.334 55.803 -0.012 0.000 0.840 1292 Q CB 0.036 28.769 28.738 -0.008 0.000 0.898 1292 Q HN 0.409 nan 8.270 nan 0.000 0.424 1293 T N 0.618 115.166 114.554 -0.009 0.000 2.746 1293 T HA -0.125 4.227 4.350 0.003 0.000 0.267 1293 T C 1.761 176.457 174.700 -0.007 0.000 1.039 1293 T CA 1.103 63.201 62.100 -0.004 0.000 1.142 1293 T CB -0.430 68.440 68.868 0.003 0.000 0.866 1293 T HN 0.482 nan 8.240 nan 0.000 0.444 1294 A N 1.111 123.920 122.820 -0.019 0.000 1.892 1294 A HA -0.106 4.216 4.320 0.003 0.000 0.218 1294 A C 2.578 180.148 177.584 -0.023 0.000 1.188 1294 A CA 1.646 53.666 52.037 -0.029 0.000 0.631 1294 A CB -1.152 17.815 19.000 -0.054 0.000 0.822 1294 A HN 0.360 nan 8.150 nan 0.000 0.447 1295 V N -0.258 119.644 119.914 -0.021 0.000 2.407 1295 V HA -0.261 3.860 4.120 0.003 0.000 0.248 1295 V C 2.607 178.698 176.094 -0.005 0.000 1.055 1295 V CA 2.282 64.574 62.300 -0.013 0.000 1.049 1295 V CB -0.795 31.023 31.823 -0.010 0.000 0.662 1295 V HN 0.523 nan 8.190 nan 0.000 0.455 1296 R N -0.798 119.699 120.500 -0.004 0.000 2.148 1296 R HA 0.024 4.365 4.340 0.003 0.000 0.223 1296 R C 2.176 178.477 176.300 0.002 0.000 1.088 1296 R CA 0.936 57.035 56.100 -0.002 0.000 0.985 1296 R CB -0.165 30.134 30.300 -0.003 0.000 0.880 1296 R HN 0.438 nan 8.270 nan 0.000 0.451 1297 L N -0.168 121.057 121.223 0.003 0.000 2.162 1297 L HA -0.089 4.253 4.340 0.003 0.000 0.205 1297 L C 1.883 178.757 176.870 0.006 0.000 1.086 1297 L CA 0.882 55.727 54.840 0.008 0.000 0.778 1297 L CB -0.075 41.992 42.059 0.014 0.000 0.928 1297 L HN 0.150 nan 8.230 nan 0.000 0.446 1298 L N -0.760 120.464 121.223 0.002 0.000 2.209 1298 L HA 0.006 4.347 4.340 0.003 0.000 0.207 1298 L C 0.734 177.612 176.870 0.014 0.000 1.094 1298 L CA 0.492 55.334 54.840 0.004 0.000 0.790 1298 L CB -0.011 42.043 42.059 -0.007 0.000 0.932 1298 L HN 0.077 nan 8.230 nan 0.000 0.447 1299 L N -0.258 120.974 121.223 0.015 0.000 2.360 1299 L HA 0.388 4.730 4.340 0.003 0.000 0.271 1299 L C -2.200 174.682 176.870 0.020 0.000 1.057 1299 L CA -2.109 52.746 54.840 0.025 0.000 0.803 1299 L CB 0.139 42.216 42.059 0.029 0.000 1.207 1299 L HN -0.201 nan 8.230 nan 0.000 0.445 1300 P HA 0.117 nan 4.420 nan 0.000 0.276 1300 P C 0.851 178.158 177.300 0.012 0.000 1.230 1300 P CA -0.055 63.056 63.100 0.018 0.000 0.776 1300 P CB 1.111 32.825 31.700 0.022 0.000 0.888 1301 G N 2.953 111.755 108.800 0.003 0.000 3.645 1301 G HA2 -0.434 3.527 3.960 0.003 0.000 0.296 1301 G HA3 -0.434 3.527 3.960 0.003 0.000 0.296 1301 G C 1.448 176.336 174.900 -0.020 0.000 1.048 1301 G CA 1.649 46.744 45.100 -0.009 0.000 0.970 1301 G HN 0.543 nan 8.290 nan 0.000 1.298 1302 E N 0.413 120.606 120.200 -0.013 0.000 2.106 1302 E HA 0.082 4.433 4.350 0.003 0.000 0.192 1302 E C 2.746 179.348 176.600 0.003 0.000 0.984 1302 E CA 0.804 57.187 56.400 -0.030 0.000 0.806 1302 E CB -0.388 29.321 29.700 0.014 0.000 0.750 1302 E HN 0.542 nan 8.360 nan 0.000 0.458 1303 L N -0.344 120.909 121.223 0.050 0.000 2.083 1303 L HA -0.175 4.167 4.340 0.003 0.000 0.209 1303 L C 2.368 179.272 176.870 0.056 0.000 1.083 1303 L CA 1.022 55.913 54.840 0.085 0.000 0.752 1303 L CB -0.520 41.584 42.059 0.075 0.000 0.899 1303 L HN 0.219 nan 8.230 nan 0.000 0.433 1304 A N 0.246 123.076 122.820 0.017 0.000 1.865 1304 A HA -0.245 4.077 4.320 0.003 0.000 0.217 1304 A C 2.302 179.876 177.584 -0.017 0.000 1.191 1304 A CA 1.802 53.841 52.037 0.003 0.000 0.623 1304 A CB -0.383 18.613 19.000 -0.006 0.000 0.826 1304 A HN 0.302 nan 8.150 nan 0.000 0.444 1305 K N -1.162 119.195 120.400 -0.072 0.000 2.020 1305 K HA -0.195 4.126 4.320 0.003 0.000 0.212 1305 K C 2.064 178.598 176.600 -0.110 0.000 1.050 1305 K CA 1.695 57.904 56.287 -0.131 0.000 0.929 1305 K CB -0.438 31.914 32.500 -0.246 0.000 0.714 1305 K HN 0.603 nan 8.250 nan 0.000 0.443 1306 H N -0.069 119.005 119.070 0.008 0.000 2.389 1306 H HA -0.016 4.542 4.556 0.002 0.000 0.299 1306 H C 2.087 177.420 175.328 0.008 0.000 1.081 1306 H CA 1.371 57.424 56.048 0.008 0.000 1.345 1306 H CB -0.195 29.573 29.762 0.010 0.000 1.393 1306 H HN 0.285 nan 8.280 nan 0.000 0.520 1307 A N 0.623 123.514 122.820 0.118 0.000 1.873 1307 A HA -0.086 4.236 4.320 0.003 0.000 0.215 1307 A C 2.839 180.447 177.584 0.040 0.000 1.186 1307 A CA 1.362 53.439 52.037 0.068 0.000 0.616 1307 A CB -0.841 18.188 19.000 0.049 0.000 0.823 1307 A HN 0.202 nan 8.150 nan 0.000 0.442 1308 V N 0.731 120.660 119.914 0.026 0.000 2.332 1308 V HA -0.258 3.864 4.120 0.003 0.000 0.248 1308 V C 3.028 179.133 176.094 0.019 0.000 1.055 1308 V CA 2.502 64.809 62.300 0.012 0.000 1.038 1308 V CB -0.775 31.047 31.823 -0.001 0.000 0.651 1308 V HN 0.818 nan 8.190 nan 0.000 0.450 1309 S N -0.569 115.149 115.700 0.030 0.000 2.423 1309 S HA -0.173 4.299 4.470 0.003 0.000 0.231 1309 S C 1.777 176.402 174.600 0.042 0.000 1.014 1309 S CA 1.373 59.596 58.200 0.038 0.000 0.965 1309 S CB -0.314 62.920 63.200 0.057 0.000 0.785 1309 S HN 0.705 nan 8.310 nan 0.000 0.495 1310 E N 0.647 120.876 120.200 0.048 0.000 2.299 1310 E HA 0.053 4.405 4.350 0.003 0.000 0.193 1310 E C 2.165 178.778 176.600 0.021 0.000 0.998 1310 E CA 0.706 57.128 56.400 0.036 0.000 0.851 1310 E CB -0.447 29.274 29.700 0.036 0.000 0.795 1310 E HN 0.716 nan 8.360 nan 0.000 0.492 1311 G N 1.170 109.980 108.800 0.016 0.000 2.394 1311 G HA2 -0.212 3.750 3.960 0.003 0.000 0.214 1311 G HA3 -0.212 3.750 3.960 0.003 0.000 0.214 1311 G C 1.676 176.579 174.900 0.005 0.000 1.176 1311 G CA 1.102 46.204 45.100 0.004 0.000 0.786 1311 G HN 0.156 nan 8.290 nan 0.000 0.533 1312 T N 0.755 115.316 114.554 0.012 0.000 2.684 1312 T HA -0.140 4.212 4.350 0.003 0.000 0.267 1312 T C 2.283 176.997 174.700 0.023 0.000 1.036 1312 T CA 1.778 63.888 62.100 0.015 0.000 1.148 1312 T CB -0.170 68.708 68.868 0.016 0.000 0.863 1312 T HN 0.397 nan 8.240 nan 0.000 0.436 1313 K N 1.550 121.966 120.400 0.026 0.000 2.063 1313 K HA -0.018 4.303 4.320 0.003 0.000 0.208 1313 K C 2.234 178.857 176.600 0.038 0.000 1.048 1313 K CA 1.509 57.815 56.287 0.031 0.000 0.928 1313 K CB -0.513 32.005 32.500 0.030 0.000 0.713 1313 K HN 0.267 nan 8.250 nan 0.000 0.442 1314 A N -0.052 122.787 122.820 0.031 0.000 2.066 1314 A HA -0.005 4.317 4.320 0.003 0.000 0.218 1314 A C 2.173 179.791 177.584 0.056 0.000 1.157 1314 A CA 1.231 53.291 52.037 0.039 0.000 0.670 1314 A CB -0.315 18.693 19.000 0.014 0.000 0.804 1314 A HN 0.168 nan 8.150 nan 0.000 0.453 1315 V N -0.671 119.265 119.914 0.036 0.000 2.273 1315 V HA -0.176 3.945 4.120 0.003 0.000 0.242 1315 V C 2.727 178.885 176.094 0.108 0.000 1.035 1315 V CA 2.417 64.744 62.300 0.046 0.000 1.013 1315 V CB -1.064 30.766 31.823 0.012 0.000 0.652 1315 V HN 0.563 nan 8.190 nan 0.000 0.452 1316 T N 0.086 114.683 114.554 0.072 0.000 2.685 1316 T HA -0.333 4.019 4.350 0.003 0.000 0.268 1316 T C 1.894 176.641 174.700 0.078 0.000 1.034 1316 T CA 2.317 64.456 62.100 0.066 0.000 1.149 1316 T CB -0.276 68.618 68.868 0.044 0.000 0.860 1316 T HN 0.513 nan 8.240 nan 0.000 0.449 1317 K N -0.207 120.245 120.400 0.086 0.000 2.057 1317 K HA -0.122 4.199 4.320 0.003 0.000 0.206 1317 K C 2.197 178.862 176.600 0.107 0.000 1.050 1317 K CA 1.047 57.381 56.287 0.079 0.000 0.935 1317 K CB -0.407 32.136 32.500 0.071 0.000 0.715 1317 K HN 0.391 nan 8.250 nan 0.000 0.439 1318 Y N 1.920 122.223 120.300 0.005 0.000 2.165 1318 Y HA -0.253 4.299 4.550 0.003 0.000 0.286 1318 Y C 2.334 178.236 175.900 0.004 0.000 1.155 1318 Y CA 2.524 60.626 58.100 0.005 0.000 1.164 1318 Y CB -0.510 37.952 38.460 0.004 0.000 0.978 1318 Y HN 0.346 nan 8.280 nan 0.000 0.513 1319 T N -2.826 111.833 114.554 0.175 0.000 3.055 1319 T HA -0.114 4.237 4.350 0.003 0.000 0.265 1319 T C 1.964 176.660 174.700 -0.007 0.000 1.111 1319 T CA 0.890 63.033 62.100 0.072 0.000 1.118 1319 T CB -0.836 68.099 68.868 0.112 0.000 0.909 1319 T HN 0.428 nan 8.240 nan 0.000 0.501 1320 S N 1.161 116.861 115.700 -0.000 0.000 2.507 1320 S HA 0.285 4.756 4.470 0.003 0.000 0.235 1320 S C 2.098 176.670 174.600 -0.047 0.000 0.988 1320 S CA 0.386 58.578 58.200 -0.013 0.000 0.944 1320 S CB -0.524 62.678 63.200 0.002 0.000 0.762 1320 S HN 0.701 nan 8.310 nan 0.000 0.526 1321 A N 0.512 123.274 122.820 -0.097 0.000 2.220 1321 A HA 0.483 4.804 4.320 0.003 0.000 0.211 1321 A C 0.712 178.220 177.584 -0.128 0.000 1.176 1321 A CA -0.068 51.898 52.037 -0.118 0.000 0.834 1321 A CB 0.160 19.063 19.000 -0.162 0.000 0.868 1321 A HN 0.518 nan 8.150 nan 0.000 0.488 1322 K N 0.000 120.319 120.400 -0.134 0.000 2.780 1322 K HA 0.000 4.322 4.320 0.003 0.000 0.191 1322 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 1322 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543