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 1p3i_1_D DATA FIRST_RESID 1228 DATA SEQUENCE KSRKESYAIY 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 0.000 176.593 176.600 -0.012 0.000 0.988 1228 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 1228 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 1229 S N 2.229 117.922 115.700 -0.012 0.000 2.670 1229 S HA -0.020 4.451 4.470 0.002 0.000 0.308 1229 S C 0.443 175.032 174.600 -0.017 0.000 1.232 1229 S CA -0.458 57.733 58.200 -0.014 0.000 1.126 1229 S CB -0.232 62.960 63.200 -0.014 0.000 0.897 1229 S HN 0.557 nan 8.310 nan 0.000 0.508 1230 R N 2.325 122.814 120.500 -0.019 0.000 2.481 1230 R HA 0.001 4.343 4.340 0.002 0.000 0.291 1230 R C -0.022 176.261 176.300 -0.028 0.000 0.934 1230 R CA 0.170 56.256 56.100 -0.023 0.000 1.116 1230 R CB -0.249 30.037 30.300 -0.024 0.000 0.895 1230 R HN 0.770 nan 8.270 nan 0.000 0.410 1231 K N 2.423 122.806 120.400 -0.029 0.000 2.293 1231 K HA 0.254 4.575 4.320 0.002 0.000 0.267 1231 K C -0.930 175.644 176.600 -0.043 0.000 1.010 1231 K CA -0.745 55.521 56.287 -0.034 0.000 0.875 1231 K CB 1.734 34.219 32.500 -0.025 0.000 1.106 1231 K HN 0.622 nan 8.250 nan 0.000 0.450 1232 E N 1.566 121.727 120.200 -0.065 0.000 2.314 1232 E HA 0.273 4.625 4.350 0.002 0.000 0.262 1232 E C -0.441 176.098 176.600 -0.103 0.000 1.093 1232 E CA -0.738 55.610 56.400 -0.086 0.000 0.908 1232 E CB 1.484 31.110 29.700 -0.123 0.000 1.091 1232 E HN 0.836 nan 8.360 nan 0.000 0.425 1233 S N -0.230 115.406 115.700 -0.106 0.000 2.656 1233 S HA 0.260 4.732 4.470 0.002 0.000 0.273 1233 S C -0.707 173.856 174.600 -0.062 0.000 1.168 1233 S CA -0.788 57.367 58.200 -0.075 0.000 0.817 1233 S CB 0.180 63.399 63.200 0.031 0.000 1.146 1233 S HN 0.536 nan 8.310 nan 0.000 0.475 1234 Y N 0.657 121.044 120.300 0.144 0.000 2.461 1234 Y HA 0.426 4.978 4.550 0.002 0.000 0.277 1234 Y C 2.359 178.415 175.900 0.261 0.000 1.182 1234 Y CA 0.138 58.408 58.100 0.283 0.000 1.276 1234 Y CB -0.443 38.122 38.460 0.175 0.000 1.087 1234 Y HN 0.877 nan 8.280 nan 0.000 0.519 1235 A N 1.238 124.207 122.820 0.248 0.000 1.903 1235 A HA -0.258 4.063 4.320 0.002 0.000 0.219 1235 A C 2.156 179.801 177.584 0.101 0.000 1.191 1235 A CA 2.360 54.492 52.037 0.159 0.000 0.638 1235 A CB -1.058 17.990 19.000 0.081 0.000 0.823 1235 A HN 0.673 nan 8.150 nan 0.000 0.451 1236 I N -4.252 116.271 120.570 -0.077 0.000 2.493 1236 I HA -0.182 3.989 4.170 0.002 0.000 0.254 1236 I C 2.198 178.183 176.117 -0.220 0.000 1.160 1236 I CA 1.453 62.624 61.300 -0.216 0.000 1.445 1236 I CB -0.570 37.169 38.000 -0.436 0.000 1.086 1236 I HN 0.322 nan 8.210 nan 0.000 0.433 1237 Y N 1.152 121.547 120.300 0.159 0.000 2.337 1237 Y HA 0.017 4.568 4.550 0.001 0.000 0.293 1237 Y C 2.684 178.673 175.900 0.149 0.000 1.123 1237 Y CA 0.863 59.056 58.100 0.154 0.000 1.201 1237 Y CB -0.723 37.844 38.460 0.179 0.000 1.011 1237 Y HN -0.071 nan 8.280 nan 0.000 0.545 1238 V N -0.742 119.347 119.914 0.292 0.000 2.343 1238 V HA -0.321 3.800 4.120 0.002 0.000 0.247 1238 V C 1.992 178.171 176.094 0.141 0.000 1.051 1238 V CA 1.864 64.287 62.300 0.205 0.000 1.036 1238 V CB -0.783 31.164 31.823 0.206 0.000 0.654 1238 V HN 0.392 nan 8.190 nan 0.000 0.451 1239 Y N 1.020 121.358 120.300 0.063 0.000 2.128 1239 Y HA -0.268 4.282 4.550 0.002 0.000 0.284 1239 Y C 2.548 178.467 175.900 0.032 0.000 1.154 1239 Y CA 1.972 60.091 58.100 0.032 0.000 1.149 1239 Y CB -0.191 38.267 38.460 -0.003 0.000 0.976 1239 Y HN 0.171 nan 8.280 nan 0.000 0.505 1240 K N -0.889 119.584 120.400 0.122 0.000 2.032 1240 K HA -0.193 4.128 4.320 0.002 0.000 0.209 1240 K C 1.965 178.573 176.600 0.012 0.000 1.048 1240 K CA 1.899 58.229 56.287 0.072 0.000 0.927 1240 K CB -0.587 31.974 32.500 0.103 0.000 0.712 1240 K HN 0.161 nan 8.250 nan 0.000 0.441 1241 V N 1.689 121.625 119.914 0.038 0.000 2.407 1241 V HA -0.230 3.891 4.120 0.002 0.000 0.248 1241 V C 2.186 178.256 176.094 -0.040 0.000 1.055 1241 V CA 1.378 63.689 62.300 0.017 0.000 1.049 1241 V CB -0.425 31.431 31.823 0.054 0.000 0.662 1241 V HN 0.281 nan 8.190 nan 0.000 0.455 1242 L N 0.534 121.706 121.223 -0.086 0.000 2.012 1242 L HA -0.166 4.175 4.340 0.002 0.000 0.210 1242 L C 2.423 179.205 176.870 -0.145 0.000 1.073 1242 L CA 2.000 56.762 54.840 -0.130 0.000 0.748 1242 L CB -0.835 41.069 42.059 -0.257 0.000 0.891 1242 L HN 0.170 nan 8.230 nan 0.000 0.431 1243 K N -0.323 119.956 120.400 -0.201 0.000 2.209 1243 K HA -0.165 4.156 4.320 0.002 0.000 0.204 1243 K C 2.036 178.595 176.600 -0.067 0.000 1.048 1243 K CA 1.527 57.735 56.287 -0.132 0.000 0.940 1243 K CB -0.343 32.097 32.500 -0.099 0.000 0.729 1243 K HN 0.619 nan 8.250 nan 0.000 0.451 1244 Q N 0.445 120.209 119.800 -0.061 0.000 2.172 1244 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 1244 Q C 2.139 178.083 176.000 -0.093 0.000 0.964 1244 Q CA 1.470 57.242 55.803 -0.052 0.000 0.855 1244 Q CB 0.031 28.750 28.738 -0.031 0.000 0.918 1244 Q HN 0.299 nan 8.270 nan 0.000 0.444 1245 V N -3.696 116.130 119.914 -0.146 0.000 3.125 1245 V HA 0.098 4.219 4.120 0.002 0.000 0.249 1245 V C 0.481 176.267 176.094 -0.513 0.000 1.113 1245 V CA 0.561 62.672 62.300 -0.315 0.000 1.106 1245 V CB 0.258 31.872 31.823 -0.348 0.000 0.768 1245 V HN 0.235 nan 8.190 nan 0.000 0.468 1246 H N 0.170 119.207 119.070 -0.055 0.000 2.562 1246 H HA 0.362 4.919 4.556 0.002 0.000 0.230 1246 H C -2.418 172.871 175.328 -0.065 0.000 1.415 1246 H CA -1.574 54.441 56.048 -0.054 0.000 1.454 1246 H CB 1.299 31.026 29.762 -0.058 0.000 1.716 1246 H HN 0.245 nan 8.280 nan 0.000 0.538 1247 P HA -0.160 nan 4.420 nan 0.000 0.217 1247 P C 0.702 178.013 177.300 0.017 0.000 1.148 1247 P CA 1.466 64.573 63.100 0.011 0.000 0.834 1247 P CB 0.480 32.187 31.700 0.011 0.000 0.783 1248 D N -2.526 117.893 120.400 0.032 0.000 2.424 1248 D HA 0.095 4.736 4.640 0.002 0.000 0.220 1248 D C -0.009 176.297 176.300 0.010 0.000 1.150 1248 D CA 0.419 54.432 54.000 0.022 0.000 0.831 1248 D CB 0.060 40.872 40.800 0.020 0.000 0.981 1248 D HN 0.092 nan 8.370 nan 0.000 0.500 1249 T N 0.125 114.680 114.554 0.003 0.000 2.794 1249 T HA 0.595 4.947 4.350 0.002 0.000 0.280 1249 T C 0.552 175.234 174.700 -0.030 0.000 0.987 1249 T CA -0.615 61.468 62.100 -0.027 0.000 0.993 1249 T CB 2.181 71.007 68.868 -0.069 0.000 0.939 1249 T HN 0.023 nan 8.240 nan 0.000 0.449 1250 G N 1.410 110.211 108.800 0.002 0.000 2.642 1250 G HA2 0.811 4.772 3.960 0.002 0.000 0.291 1250 G HA3 0.811 4.772 3.960 0.002 0.000 0.291 1250 G C -1.190 173.738 174.900 0.047 0.000 1.345 1250 G CA -0.634 44.499 45.100 0.055 0.000 1.043 1250 G HN 0.783 nan 8.290 nan 0.000 0.528 1251 I N -0.348 120.291 120.570 0.115 0.000 2.692 1251 I HA 0.404 4.575 4.170 0.002 0.000 0.293 1251 I C 0.227 176.399 176.117 0.091 0.000 1.200 1251 I CA -0.757 60.595 61.300 0.086 0.000 1.036 1251 I CB 2.126 40.181 38.000 0.092 0.000 1.258 1251 I HN 0.707 nan 8.210 nan 0.000 0.421 1252 S N 3.763 119.496 115.700 0.055 0.000 2.593 1252 S HA 0.148 4.619 4.470 0.002 0.000 0.269 1252 S C 1.254 175.883 174.600 0.048 0.000 1.334 1252 S CA 0.152 58.378 58.200 0.044 0.000 1.015 1252 S CB 1.513 64.729 63.200 0.026 0.000 0.912 1252 S HN 0.828 nan 8.310 nan 0.000 0.541 1253 S N 1.779 117.501 115.700 0.036 0.000 2.399 1253 S HA -0.140 4.331 4.470 0.002 0.000 0.231 1253 S C 1.535 176.157 174.600 0.037 0.000 1.022 1253 S CA 0.888 59.109 58.200 0.035 0.000 0.983 1253 S CB -0.581 62.631 63.200 0.021 0.000 0.803 1253 S HN 0.786 nan 8.310 nan 0.000 0.480 1254 K N 1.655 122.073 120.400 0.031 0.000 2.025 1254 K HA 0.103 4.424 4.320 0.002 0.000 0.207 1254 K C 2.634 179.256 176.600 0.035 0.000 1.049 1254 K CA 1.164 57.468 56.287 0.029 0.000 0.933 1254 K CB -0.590 31.923 32.500 0.021 0.000 0.714 1254 K HN 0.471 nan 8.250 nan 0.000 0.438 1255 A N 1.330 124.170 122.820 0.034 0.000 1.908 1255 A HA -0.216 4.105 4.320 0.002 0.000 0.218 1255 A C 2.135 179.752 177.584 0.054 0.000 1.181 1255 A CA 1.714 53.771 52.037 0.033 0.000 0.627 1255 A CB -0.438 18.578 19.000 0.026 0.000 0.818 1255 A HN 0.267 nan 8.150 nan 0.000 0.445 1256 M N -0.073 119.568 119.600 0.068 0.000 2.159 1256 M HA -0.068 4.413 4.480 0.002 0.000 0.263 1256 M C 2.240 178.597 176.300 0.094 0.000 1.063 1256 M CA 2.150 57.506 55.300 0.093 0.000 1.110 1256 M CB -0.660 32.000 32.600 0.101 0.000 1.374 1256 M HN 0.386 nan 8.290 nan 0.000 0.411 1257 S N -0.103 115.642 115.700 0.074 0.000 2.368 1257 S HA -0.109 4.362 4.470 0.002 0.000 0.225 1257 S C 1.957 176.607 174.600 0.084 0.000 1.030 1257 S CA 1.566 59.810 58.200 0.073 0.000 0.999 1257 S CB -0.527 62.704 63.200 0.053 0.000 0.844 1257 S HN 0.604 nan 8.310 nan 0.000 0.459 1258 I N 1.219 121.834 120.570 0.074 0.000 2.226 1258 I HA -0.181 3.990 4.170 0.002 0.000 0.245 1258 I C 2.482 178.674 176.117 0.125 0.000 1.100 1258 I CA 1.078 62.426 61.300 0.080 0.000 1.374 1258 I CB -0.273 37.756 38.000 0.047 0.000 1.057 1258 I HN 0.365 nan 8.210 nan 0.000 0.413 1259 M N -0.094 119.581 119.600 0.124 0.000 2.175 1259 M HA -0.187 4.294 4.480 0.002 0.000 0.264 1259 M C 2.026 178.456 176.300 0.216 0.000 1.063 1259 M CA 1.581 56.989 55.300 0.180 0.000 1.119 1259 M CB -1.600 31.087 32.600 0.144 0.000 1.377 1259 M HN 0.247 nan 8.290 nan 0.000 0.415 1260 N N 0.339 119.146 118.700 0.178 0.000 2.142 1260 N HA -0.082 4.659 4.740 0.002 0.000 0.186 1260 N C 1.577 177.183 175.510 0.160 0.000 1.023 1260 N CA 1.666 54.833 53.050 0.195 0.000 0.852 1260 N CB 0.040 38.634 38.487 0.179 0.000 0.998 1260 N HN 0.158 nan 8.380 nan 0.000 0.424 1261 S N -0.437 115.348 115.700 0.141 0.000 2.383 1261 S HA -0.069 4.402 4.470 0.002 0.000 0.227 1261 S C 1.539 176.213 174.600 0.124 0.000 1.026 1261 S CA 0.721 58.990 58.200 0.116 0.000 0.981 1261 S CB -0.496 62.769 63.200 0.108 0.000 0.818 1261 S HN 0.482 nan 8.310 nan 0.000 0.472 1262 F N 2.766 122.728 119.950 0.020 0.000 2.075 1262 F HA -0.140 4.388 4.527 0.002 0.000 0.297 1262 F C 2.133 177.919 175.800 -0.024 0.000 1.113 1262 F CA 1.146 59.147 58.000 0.002 0.000 1.218 1262 F CB -0.824 38.174 39.000 -0.003 0.000 0.984 1262 F HN -0.036 nan 8.300 nan 0.000 0.472 1263 V N 1.328 121.084 119.914 -0.262 0.000 2.287 1263 V HA -0.359 3.762 4.120 0.002 0.000 0.248 1263 V C 2.372 178.258 176.094 -0.346 0.000 1.053 1263 V CA 2.286 64.292 62.300 -0.491 0.000 1.027 1263 V CB -0.910 30.548 31.823 -0.608 0.000 0.646 1263 V HN 0.417 nan 8.190 nan 0.000 0.447 1264 N N 0.061 118.682 118.700 -0.132 0.000 2.104 1264 N HA -0.199 4.542 4.740 0.002 0.000 0.190 1264 N C 1.716 177.240 175.510 0.024 0.000 1.024 1264 N CA 1.838 54.895 53.050 0.011 0.000 0.853 1264 N CB -0.426 38.105 38.487 0.072 0.000 1.008 1264 N HN 0.564 nan 8.380 nan 0.000 0.424 1265 D N 0.871 121.244 120.400 -0.044 0.000 2.097 1265 D HA -0.087 4.555 4.640 0.002 0.000 0.195 1265 D C 1.942 178.191 176.300 -0.086 0.000 0.989 1265 D CA 0.687 54.665 54.000 -0.036 0.000 0.827 1265 D CB -0.098 40.690 40.800 -0.019 0.000 0.966 1265 D HN -0.054 nan 8.370 nan 0.000 0.456 1266 V N 0.371 120.143 119.914 -0.238 0.000 2.427 1266 V HA -0.165 3.956 4.120 0.002 0.000 0.248 1266 V C 2.266 178.275 176.094 -0.143 0.000 1.051 1266 V CA 1.529 63.681 62.300 -0.247 0.000 1.048 1266 V CB -0.755 30.786 31.823 -0.469 0.000 0.666 1266 V HN 0.222 nan 8.190 nan 0.000 0.456 1267 F N 1.411 121.229 119.950 -0.220 0.000 2.095 1267 F HA -0.219 4.309 4.527 0.001 0.000 0.298 1267 F C 2.372 178.117 175.800 -0.092 0.000 1.104 1267 F CA 2.257 60.172 58.000 -0.141 0.000 1.232 1267 F CB -0.108 38.831 39.000 -0.101 0.000 0.987 1267 F HN 0.206 nan 8.300 nan 0.000 0.475 1268 E N -0.008 120.283 120.200 0.153 0.000 2.051 1268 E HA -0.205 4.146 4.350 0.002 0.000 0.192 1268 E C 2.314 178.876 176.600 -0.063 0.000 0.991 1268 E CA 1.329 57.773 56.400 0.073 0.000 0.799 1268 E CB -0.219 29.541 29.700 0.099 0.000 0.748 1268 E HN 0.435 nan 8.360 nan 0.000 0.449 1269 R N 0.439 120.899 120.500 -0.067 0.000 2.083 1269 R HA -0.129 4.212 4.340 0.002 0.000 0.237 1269 R C 2.445 178.673 176.300 -0.120 0.000 1.137 1269 R CA 1.268 57.321 56.100 -0.078 0.000 0.951 1269 R CB -0.434 29.828 30.300 -0.063 0.000 0.851 1269 R HN 0.203 nan 8.270 nan 0.000 0.434 1270 I N 0.587 121.056 120.570 -0.169 0.000 2.252 1270 I HA -0.237 3.935 4.170 0.002 0.000 0.245 1270 I C 2.630 178.602 176.117 -0.242 0.000 1.102 1270 I CA 1.222 62.405 61.300 -0.195 0.000 1.385 1270 I CB -0.335 37.532 38.000 -0.221 0.000 1.064 1270 I HN 0.190 nan 8.210 nan 0.000 0.414 1271 A N 0.734 123.343 122.820 -0.351 0.000 1.930 1271 A HA -0.099 4.222 4.320 0.002 0.000 0.217 1271 A C 2.419 179.885 177.584 -0.197 0.000 1.175 1271 A CA 1.773 53.606 52.037 -0.339 0.000 0.627 1271 A CB -1.408 17.299 19.000 -0.488 0.000 0.815 1271 A HN 0.456 nan 8.150 nan 0.000 0.443 1272 G N -0.566 108.141 108.800 -0.155 0.000 2.459 1272 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 1272 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 1272 G C 1.459 176.277 174.900 -0.137 0.000 1.183 1272 G CA 1.013 46.041 45.100 -0.119 0.000 0.776 1272 G HN 0.422 nan 8.290 nan 0.000 0.552 1273 E N 0.757 120.880 120.200 -0.127 0.000 2.118 1273 E HA -0.080 4.271 4.350 0.002 0.000 0.195 1273 E C 2.890 179.397 176.600 -0.154 0.000 0.992 1273 E CA 1.038 57.362 56.400 -0.127 0.000 0.804 1273 E CB -0.408 29.237 29.700 -0.093 0.000 0.741 1273 E HN 0.350 nan 8.360 nan 0.000 0.458 1274 A N 0.395 123.126 122.820 -0.148 0.000 1.930 1274 A HA -0.136 4.185 4.320 0.002 0.000 0.217 1274 A C 2.403 179.910 177.584 -0.128 0.000 1.175 1274 A CA 1.755 53.712 52.037 -0.134 0.000 0.627 1274 A CB -0.571 18.349 19.000 -0.134 0.000 0.815 1274 A HN 0.257 nan 8.150 nan 0.000 0.443 1275 S N -0.490 115.132 115.700 -0.130 0.000 2.353 1275 S HA -0.224 4.247 4.470 0.002 0.000 0.222 1275 S C 2.224 176.739 174.600 -0.141 0.000 1.035 1275 S CA 1.736 59.881 58.200 -0.092 0.000 1.025 1275 S CB -0.320 62.806 63.200 -0.123 0.000 0.902 1275 S HN 0.615 nan 8.310 nan 0.000 0.440 1276 R N -0.097 120.214 120.500 -0.315 0.000 2.073 1276 R HA -0.047 4.294 4.340 0.002 0.000 0.234 1276 R C 2.306 178.087 176.300 -0.866 0.000 1.134 1276 R CA 1.512 57.228 56.100 -0.640 0.000 0.952 1276 R CB -0.658 29.238 30.300 -0.675 0.000 0.850 1276 R HN 0.335 nan 8.270 nan 0.000 0.433 1277 L N 0.767 121.673 121.223 -0.528 0.000 2.013 1277 L HA -0.212 4.129 4.340 0.002 0.000 0.212 1277 L C 2.254 179.035 176.870 -0.149 0.000 1.073 1277 L CA 2.134 56.790 54.840 -0.306 0.000 0.753 1277 L CB -0.927 41.045 42.059 -0.145 0.000 0.890 1277 L HN 0.207 nan 8.230 nan 0.000 0.432 1278 A N -1.649 121.114 122.820 -0.094 0.000 1.883 1278 A HA -0.281 4.040 4.320 0.002 0.000 0.217 1278 A C 2.150 179.727 177.584 -0.012 0.000 1.186 1278 A CA 1.960 53.978 52.037 -0.033 0.000 0.624 1278 A CB -0.975 18.016 19.000 -0.014 0.000 0.822 1278 A HN 0.619 nan 8.150 nan 0.000 0.444 1279 H N -1.536 117.466 119.070 -0.114 0.000 2.319 1279 H HA -0.152 4.405 4.556 0.002 0.000 0.299 1279 H C 1.854 177.251 175.328 0.115 0.000 1.092 1279 H CA 2.193 58.229 56.048 -0.020 0.000 1.302 1279 H CB -0.564 29.181 29.762 -0.028 0.000 1.373 1279 H HN 0.706 nan 8.280 nan 0.000 0.497 1280 Y N 0.028 120.397 120.300 0.116 0.000 2.241 1280 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 1280 Y C 1.457 177.373 175.900 0.026 0.000 1.166 1280 Y CA 0.438 58.572 58.100 0.055 0.000 1.203 1280 Y CB 0.040 38.521 38.460 0.035 0.000 0.977 1280 Y HN 0.304 nan 8.280 nan 0.000 0.529 1281 N N 0.204 119.003 118.700 0.164 0.000 2.235 1281 N HA 0.031 4.772 4.740 0.002 0.000 0.209 1281 N C -0.408 175.121 175.510 0.032 0.000 1.122 1281 N CA 0.216 53.315 53.050 0.081 0.000 0.845 1281 N CB 0.319 38.838 38.487 0.054 0.000 1.004 1281 N HN 0.250 nan 8.380 nan 0.000 0.499 1282 K N 0.876 121.288 120.400 0.020 0.000 3.244 1282 K HA -0.172 4.149 4.320 0.002 0.000 0.270 1282 K C -0.639 175.931 176.600 -0.049 0.000 1.016 1282 K CA 0.628 56.900 56.287 -0.026 0.000 0.754 1282 K CB -0.839 31.657 32.500 -0.006 0.000 1.326 1282 K HN 0.172 nan 8.250 nan 0.000 0.465 1283 R N 0.062 120.517 120.500 -0.074 0.000 2.599 1283 R HA 0.233 4.575 4.340 0.002 0.000 0.295 1283 R C 0.938 177.170 176.300 -0.114 0.000 0.963 1283 R CA -0.315 55.743 56.100 -0.070 0.000 0.883 1283 R CB 1.700 31.974 30.300 -0.045 0.000 1.171 1283 R HN 0.269 nan 8.270 nan 0.000 0.450 1284 S N -0.690 114.956 115.700 -0.090 0.000 2.535 1284 S HA 0.073 4.544 4.470 0.002 0.000 0.214 1284 S C 0.494 175.059 174.600 -0.059 0.000 0.980 1284 S CA -0.106 58.037 58.200 -0.095 0.000 0.907 1284 S CB 0.399 63.556 63.200 -0.071 0.000 0.790 1284 S HN 0.453 nan 8.310 nan 0.000 0.510 1285 T N 2.683 117.209 114.554 -0.047 0.000 2.797 1285 T HA 0.531 4.883 4.350 0.002 0.000 0.279 1285 T C -0.430 174.250 174.700 -0.033 0.000 0.991 1285 T CA -0.472 61.609 62.100 -0.033 0.000 0.979 1285 T CB 1.349 70.203 68.868 -0.025 0.000 0.943 1285 T HN 0.207 nan 8.240 nan 0.000 0.444 1286 I N 4.291 124.842 120.570 -0.032 0.000 2.301 1286 I HA 0.244 4.415 4.170 0.002 0.000 0.292 1286 I C 1.241 177.333 176.117 -0.042 0.000 1.046 1286 I CA -0.330 60.946 61.300 -0.041 0.000 1.282 1286 I CB 0.767 38.738 38.000 -0.048 0.000 1.409 1286 I HN 0.727 nan 8.210 nan 0.000 0.484 1287 T N 1.009 115.538 114.554 -0.042 0.000 2.889 1287 T HA 0.210 4.561 4.350 0.002 0.000 0.278 1287 T C 1.304 175.974 174.700 -0.049 0.000 0.995 1287 T CA -0.104 61.972 62.100 -0.039 0.000 0.966 1287 T CB 1.507 70.359 68.868 -0.027 0.000 1.237 1287 T HN 0.544 nan 8.240 nan 0.000 0.591 1288 S N -0.184 115.489 115.700 -0.046 0.000 2.399 1288 S HA -0.157 4.314 4.470 0.002 0.000 0.231 1288 S C 2.068 176.642 174.600 -0.043 0.000 1.022 1288 S CA 0.877 59.046 58.200 -0.051 0.000 0.983 1288 S CB -0.734 62.439 63.200 -0.045 0.000 0.803 1288 S HN 0.777 nan 8.310 nan 0.000 0.480 1289 R N 1.378 121.858 120.500 -0.033 0.000 2.120 1289 R HA -0.080 4.261 4.340 0.002 0.000 0.234 1289 R C 2.020 178.299 176.300 -0.035 0.000 1.123 1289 R CA 1.581 57.664 56.100 -0.028 0.000 0.975 1289 R CB -0.128 30.160 30.300 -0.020 0.000 0.866 1289 R HN 0.497 nan 8.270 nan 0.000 0.446 1290 E N 0.617 120.791 120.200 -0.044 0.000 2.072 1290 E HA -0.158 4.193 4.350 0.002 0.000 0.190 1290 E C 2.061 178.621 176.600 -0.068 0.000 0.982 1290 E CA 0.719 57.086 56.400 -0.054 0.000 0.803 1290 E CB -0.162 29.501 29.700 -0.061 0.000 0.755 1290 E HN 0.340 nan 8.360 nan 0.000 0.453 1291 I N 1.645 122.169 120.570 -0.077 0.000 2.264 1291 I HA -0.257 3.914 4.170 0.002 0.000 0.248 1291 I C 2.629 178.703 176.117 -0.071 0.000 1.111 1291 I CA 1.256 62.501 61.300 -0.092 0.000 1.382 1291 I CB -1.094 36.846 38.000 -0.099 0.000 1.060 1291 I HN 0.200 nan 8.210 nan 0.000 0.418 1292 Q N 0.602 120.370 119.800 -0.053 0.000 2.046 1292 Q HA -0.177 4.165 4.340 0.002 0.000 0.200 1292 Q C 2.154 178.134 176.000 -0.033 0.000 0.975 1292 Q CA 2.469 58.249 55.803 -0.039 0.000 0.836 1292 Q CB 0.049 28.769 28.738 -0.030 0.000 0.896 1292 Q HN 0.427 nan 8.270 nan 0.000 0.428 1293 T N 0.715 115.250 114.554 -0.032 0.000 2.746 1293 T HA -0.130 4.221 4.350 0.002 0.000 0.267 1293 T C 1.791 176.473 174.700 -0.030 0.000 1.039 1293 T CA 1.153 63.239 62.100 -0.023 0.000 1.142 1293 T CB -0.427 68.430 68.868 -0.018 0.000 0.866 1293 T HN 0.471 nan 8.240 nan 0.000 0.444 1294 A N 1.016 123.806 122.820 -0.049 0.000 1.883 1294 A HA -0.081 4.240 4.320 0.002 0.000 0.217 1294 A C 2.588 180.140 177.584 -0.052 0.000 1.186 1294 A CA 1.453 53.453 52.037 -0.061 0.000 0.624 1294 A CB -1.123 17.822 19.000 -0.092 0.000 0.822 1294 A HN 0.353 nan 8.150 nan 0.000 0.444 1295 V N -0.272 119.611 119.914 -0.051 0.000 2.490 1295 V HA -0.250 3.871 4.120 0.002 0.000 0.250 1295 V C 2.647 178.729 176.094 -0.020 0.000 1.061 1295 V CA 2.265 64.542 62.300 -0.039 0.000 1.064 1295 V CB -0.741 31.060 31.823 -0.036 0.000 0.670 1295 V HN 0.534 nan 8.190 nan 0.000 0.461 1296 R N -0.751 119.739 120.500 -0.016 0.000 2.115 1296 R HA 0.011 4.352 4.340 0.002 0.000 0.226 1296 R C 2.179 178.478 176.300 -0.002 0.000 1.100 1296 R CA 1.044 57.140 56.100 -0.005 0.000 0.980 1296 R CB -0.196 30.101 30.300 -0.005 0.000 0.875 1296 R HN 0.421 nan 8.270 nan 0.000 0.445 1297 L N -0.110 121.109 121.223 -0.006 0.000 2.179 1297 L HA -0.102 4.239 4.340 0.002 0.000 0.208 1297 L C 2.067 178.936 176.870 -0.002 0.000 1.096 1297 L CA 0.556 55.396 54.840 -0.000 0.000 0.779 1297 L CB -0.112 41.947 42.059 -0.000 0.000 0.922 1297 L HN 0.171 nan 8.230 nan 0.000 0.443 1298 L N -0.755 120.461 121.223 -0.011 0.000 2.145 1298 L HA 0.110 4.452 4.340 0.002 0.000 0.201 1298 L C 0.815 177.686 176.870 0.002 0.000 1.075 1298 L CA 0.961 55.795 54.840 -0.010 0.000 0.773 1298 L CB 0.229 42.271 42.059 -0.028 0.000 0.936 1298 L HN -0.043 nan 8.230 nan 0.000 0.451 1299 L N 1.391 122.617 121.223 0.005 0.000 2.375 1299 L HA 0.360 4.701 4.340 0.002 0.000 0.271 1299 L C -2.008 174.874 176.870 0.022 0.000 1.107 1299 L CA -1.980 52.871 54.840 0.019 0.000 0.806 1299 L CB 0.157 42.230 42.059 0.024 0.000 1.146 1299 L HN 0.059 nan 8.230 nan 0.000 0.447 1300 P HA 0.125 nan 4.420 nan 0.000 0.276 1300 P C 0.632 177.950 177.300 0.029 0.000 1.252 1300 P CA -0.114 63.000 63.100 0.023 0.000 0.802 1300 P CB 0.965 32.677 31.700 0.021 0.000 1.035 1301 G N 1.808 110.624 108.800 0.027 0.000 3.809 1301 G HA2 -0.405 3.557 3.960 0.002 0.000 0.276 1301 G HA3 -0.405 3.557 3.960 0.002 0.000 0.276 1301 G C 1.256 176.191 174.900 0.058 0.000 0.867 1301 G CA 1.603 46.725 45.100 0.035 0.000 0.724 1301 G HN 0.559 nan 8.290 nan 0.000 1.380 1302 E N 0.352 120.592 120.200 0.066 0.000 2.171 1302 E HA -0.033 4.318 4.350 0.002 0.000 0.197 1302 E C 2.755 179.451 176.600 0.159 0.000 0.997 1302 E CA 1.088 57.563 56.400 0.124 0.000 0.810 1302 E CB -0.372 29.368 29.700 0.066 0.000 0.738 1302 E HN 0.529 nan 8.360 nan 0.000 0.467 1303 L N -0.727 120.539 121.223 0.071 0.000 2.056 1303 L HA -0.160 4.181 4.340 0.002 0.000 0.207 1303 L C 2.370 179.298 176.870 0.095 0.000 1.078 1303 L CA 1.073 55.952 54.840 0.064 0.000 0.749 1303 L CB -0.525 41.557 42.059 0.039 0.000 0.901 1303 L HN 0.180 nan 8.230 nan 0.000 0.433 1304 A N 0.241 123.105 122.820 0.073 0.000 1.877 1304 A HA -0.228 4.093 4.320 0.002 0.000 0.216 1304 A C 2.308 179.926 177.584 0.057 0.000 1.186 1304 A CA 1.708 53.775 52.037 0.051 0.000 0.620 1304 A CB -0.365 18.655 19.000 0.032 0.000 0.822 1304 A HN 0.301 nan 8.150 nan 0.000 0.443 1305 K N -1.258 119.187 120.400 0.074 0.000 2.032 1305 K HA -0.213 4.108 4.320 0.002 0.000 0.209 1305 K C 1.992 178.576 176.600 -0.026 0.000 1.048 1305 K CA 1.992 58.289 56.287 0.017 0.000 0.927 1305 K CB -0.394 32.110 32.500 0.006 0.000 0.712 1305 K HN 0.667 nan 8.250 nan 0.000 0.441 1306 H N -0.070 119.002 119.070 0.002 0.000 2.395 1306 H HA 0.012 4.569 4.556 0.002 0.000 0.299 1306 H C 1.966 177.295 175.328 0.002 0.000 1.070 1306 H CA 1.323 57.372 56.048 0.003 0.000 1.356 1306 H CB -0.185 29.580 29.762 0.005 0.000 1.401 1306 H HN 0.279 nan 8.280 nan 0.000 0.524 1307 A N 0.334 123.226 122.820 0.119 0.000 1.858 1307 A HA -0.148 4.174 4.320 0.002 0.000 0.216 1307 A C 2.591 180.189 177.584 0.023 0.000 1.190 1307 A CA 1.705 53.777 52.037 0.059 0.000 0.617 1307 A CB -0.994 18.030 19.000 0.040 0.000 0.827 1307 A HN 0.244 nan 8.150 nan 0.000 0.443 1308 V N -0.078 119.843 119.914 0.011 0.000 2.324 1308 V HA -0.274 3.847 4.120 0.002 0.000 0.250 1308 V C 2.894 178.980 176.094 -0.014 0.000 1.060 1308 V CA 2.525 64.820 62.300 -0.008 0.000 1.042 1308 V CB -0.785 31.030 31.823 -0.013 0.000 0.650 1308 V HN 0.721 nan 8.190 nan 0.000 0.450 1309 S N -0.762 114.924 115.700 -0.024 0.000 2.348 1309 S HA -0.237 4.235 4.470 0.002 0.000 0.221 1309 S C 1.996 176.590 174.600 -0.010 0.000 1.033 1309 S CA 1.857 60.037 58.200 -0.034 0.000 1.010 1309 S CB -0.311 62.843 63.200 -0.076 0.000 0.891 1309 S HN 0.690 nan 8.310 nan 0.000 0.442 1310 E N 0.255 120.459 120.200 0.007 0.000 2.110 1310 E HA -0.083 4.268 4.350 0.002 0.000 0.193 1310 E C 2.246 178.851 176.600 0.008 0.000 0.988 1310 E CA 1.022 57.432 56.400 0.016 0.000 0.804 1310 E CB -0.743 28.975 29.700 0.031 0.000 0.745 1310 E HN 0.674 nan 8.360 nan 0.000 0.458 1311 G N 1.218 110.018 108.800 -0.000 0.000 2.453 1311 G HA2 -0.281 3.680 3.960 0.002 0.000 0.215 1311 G HA3 -0.281 3.680 3.960 0.002 0.000 0.215 1311 G C 1.690 176.585 174.900 -0.008 0.000 1.201 1311 G CA 1.540 46.633 45.100 -0.011 0.000 0.784 1311 G HN 0.204 nan 8.290 nan 0.000 0.545 1312 T N 0.586 115.136 114.554 -0.007 0.000 2.665 1312 T HA -0.144 4.207 4.350 0.002 0.000 0.268 1312 T C 2.190 176.895 174.700 0.008 0.000 1.035 1312 T CA 1.627 63.725 62.100 -0.003 0.000 1.151 1312 T CB -0.205 68.659 68.868 -0.007 0.000 0.862 1312 T HN 0.400 nan 8.240 nan 0.000 0.438 1313 K N 1.181 121.586 120.400 0.008 0.000 2.009 1313 K HA -0.116 4.205 4.320 0.002 0.000 0.210 1313 K C 2.548 179.167 176.600 0.031 0.000 1.049 1313 K CA 1.499 57.796 56.287 0.016 0.000 0.929 1313 K CB -0.401 32.108 32.500 0.014 0.000 0.714 1313 K HN 0.301 nan 8.250 nan 0.000 0.440 1314 A N 0.679 123.517 122.820 0.029 0.000 1.933 1314 A HA -0.091 4.230 4.320 0.002 0.000 0.218 1314 A C 2.257 179.884 177.584 0.072 0.000 1.175 1314 A CA 1.583 53.648 52.037 0.046 0.000 0.628 1314 A CB -0.537 18.478 19.000 0.025 0.000 0.814 1314 A HN 0.202 nan 8.150 nan 0.000 0.444 1315 V N -0.377 119.563 119.914 0.044 0.000 2.307 1315 V HA -0.223 3.898 4.120 0.002 0.000 0.245 1315 V C 2.750 178.913 176.094 0.114 0.000 1.045 1315 V CA 2.479 64.818 62.300 0.064 0.000 1.024 1315 V CB -1.313 30.521 31.823 0.018 0.000 0.651 1315 V HN 0.594 nan 8.190 nan 0.000 0.449 1316 T N -0.342 114.253 114.554 0.069 0.000 2.684 1316 T HA -0.286 4.066 4.350 0.002 0.000 0.267 1316 T C 1.959 176.699 174.700 0.067 0.000 1.036 1316 T CA 2.046 64.180 62.100 0.058 0.000 1.148 1316 T CB -0.238 68.649 68.868 0.033 0.000 0.863 1316 T HN 0.450 nan 8.240 nan 0.000 0.436 1317 K N -0.244 120.199 120.400 0.073 0.000 2.057 1317 K HA -0.138 4.183 4.320 0.002 0.000 0.206 1317 K C 2.210 178.861 176.600 0.085 0.000 1.050 1317 K CA 1.144 57.470 56.287 0.065 0.000 0.935 1317 K CB -0.320 32.217 32.500 0.062 0.000 0.715 1317 K HN 0.403 nan 8.250 nan 0.000 0.439 1318 Y N 1.647 121.950 120.300 0.005 0.000 2.207 1318 Y HA -0.229 4.322 4.550 0.001 0.000 0.287 1318 Y C 2.055 177.957 175.900 0.004 0.000 1.156 1318 Y CA 2.227 60.330 58.100 0.005 0.000 1.182 1318 Y CB -0.361 38.102 38.460 0.005 0.000 0.979 1318 Y HN 0.060 nan 8.280 nan 0.000 0.521 1319 T N -0.750 113.865 114.554 0.101 0.000 2.904 1319 T HA -0.157 4.194 4.350 0.002 0.000 0.267 1319 T C 2.118 176.790 174.700 -0.046 0.000 1.059 1319 T CA 1.389 63.499 62.100 0.016 0.000 1.137 1319 T CB -0.514 68.399 68.868 0.074 0.000 0.879 1319 T HN 0.577 nan 8.240 nan 0.000 0.467 1320 S N 1.569 117.252 115.700 -0.027 0.000 2.419 1320 S HA 0.164 4.636 4.470 0.002 0.000 0.233 1320 S C 1.092 175.656 174.600 -0.060 0.000 1.016 1320 S CA 0.392 58.574 58.200 -0.031 0.000 0.974 1320 S CB -0.336 62.857 63.200 -0.012 0.000 0.786 1320 S HN 0.466 nan 8.310 nan 0.000 0.492 1321 A N 1.764 124.522 122.820 -0.103 0.000 2.269 1321 A HA 0.629 4.950 4.320 0.002 0.000 0.302 1321 A C 0.197 177.685 177.584 -0.160 0.000 1.266 1321 A CA -0.436 51.528 52.037 -0.122 0.000 0.894 1321 A CB -0.177 18.742 19.000 -0.135 0.000 1.147 1321 A HN 0.657 nan 8.150 nan 0.000 0.537 1322 K N 0.000 120.337 120.400 -0.105 0.000 2.780 1322 K HA 0.000 4.321 4.320 0.002 0.000 0.191 1322 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 1322 K CB 0.000 32.432 32.500 -0.114 0.000 1.064 1322 K HN 0.000 nan 8.250 nan 0.000 0.543