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 3l1z_1_B DATA FIRST_RESID 1223 DATA SEQUENCE IDYSDAPDEF RDPLMDTLMT DPVRLPSGTI MDRSIILRHL LNSPTDPFNR DATA SEQUENCE QTLTESMLEP VPELKEQIQA WMREKQNS 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 1223 I HA 0.000 nan 4.170 nan 0.000 0.000 1223 I C 0.000 176.163 176.117 0.077 0.000 0.000 1223 I CA 0.000 61.323 61.300 0.039 0.000 0.000 1223 I CB 0.000 38.016 38.000 0.027 0.000 0.000 1224 D N 2.338 122.802 120.400 0.108 0.000 11.055 1224 D HA -0.213 4.427 4.640 0.000 0.000 0.361 1224 D C -0.812 175.663 176.300 0.292 0.000 3.064 1224 D CA 1.524 55.623 54.000 0.165 0.000 2.586 1224 D CB -0.593 40.254 40.800 0.079 0.000 1.099 1224 D HN 0.674 nan 8.370 nan 0.000 0.924 1225 Y N -2.336 117.986 120.300 0.036 0.000 2.952 1225 Y HA 0.703 5.253 4.550 0.000 0.000 0.333 1225 Y C -1.489 174.489 175.900 0.129 0.000 1.505 1225 Y CA -0.389 57.752 58.100 0.068 0.000 1.102 1225 Y CB 0.262 38.751 38.460 0.049 0.000 2.289 1225 Y HN 1.356 nan 8.280 nan 0.000 0.401 1226 S N 0.204 115.808 115.700 -0.160 0.000 2.582 1226 S HA 0.456 4.927 4.470 0.000 0.000 0.287 1226 S C -0.763 173.839 174.600 0.004 0.000 1.146 1226 S CA -0.075 58.028 58.200 -0.162 0.000 0.941 1226 S CB 1.622 64.870 63.200 0.080 0.000 1.115 1226 S HN 1.596 nan 8.310 nan 0.000 0.458 1227 D N 1.052 121.440 120.400 -0.020 0.000 2.328 1227 D HA -0.199 4.441 4.640 0.000 0.000 0.167 1227 D C 0.394 176.665 176.300 -0.048 0.000 1.205 1227 D CA 2.095 56.022 54.000 -0.122 0.000 1.128 1227 D CB -1.423 39.016 40.800 -0.602 0.000 1.157 1227 D HN 1.533 nan 8.370 nan 0.000 0.468 1228 A N 0.605 123.361 122.820 -0.107 0.000 2.498 1228 A HA 0.455 4.775 4.320 0.000 0.000 0.239 1228 A C -1.946 175.353 177.584 -0.475 0.000 1.068 1228 A CA -0.050 51.720 52.037 -0.445 0.000 0.766 1228 A CB 0.243 18.968 19.000 -0.457 0.000 1.003 1228 A HN 0.252 nan 8.150 nan 0.000 0.497 1229 P HA 0.075 nan 4.420 nan 0.000 0.259 1229 P C -0.220 176.803 177.300 -0.462 0.000 1.635 1229 P CA -0.097 62.646 63.100 -0.596 0.000 1.199 1229 P CB -0.275 30.910 31.700 -0.859 0.000 1.850 1230 D N 1.829 122.076 120.400 -0.255 0.000 3.491 1230 D HA -0.318 4.322 4.640 0.000 0.000 0.183 1230 D C 1.455 177.704 176.300 -0.086 0.000 1.374 1230 D CA 1.659 55.579 54.000 -0.134 0.000 0.879 1230 D CB -0.745 40.004 40.800 -0.085 0.000 0.542 1230 D HN 0.542 nan 8.370 nan 0.000 0.557 1231 E N -1.719 118.480 120.200 -0.002 0.000 4.361 1231 E HA -0.380 3.970 4.350 0.000 0.000 0.195 1231 E C 1.948 178.663 176.600 0.192 0.000 1.320 1231 E CA 2.282 58.743 56.400 0.101 0.000 2.239 1231 E CB -1.259 28.546 29.700 0.175 0.000 1.897 1231 E HN 0.330 nan 8.360 nan 0.000 0.308 1232 F N 1.067 120.902 119.950 -0.191 0.000 2.202 1232 F HA -0.015 4.512 4.527 0.000 0.000 0.301 1232 F C 1.719 177.434 175.800 -0.142 0.000 1.082 1232 F CA 1.488 59.371 58.000 -0.196 0.000 1.313 1232 F CB -0.694 38.104 39.000 -0.336 0.000 1.024 1232 F HN 0.031 nan 8.300 nan 0.000 0.495 1233 R N 1.187 121.730 120.500 0.071 0.000 2.643 1233 R HA 0.010 4.350 4.340 0.000 0.000 0.270 1233 R C 0.216 176.530 176.300 0.022 0.000 1.061 1233 R CA -0.277 55.835 56.100 0.020 0.000 1.107 1233 R CB 0.129 30.421 30.300 -0.014 0.000 0.999 1233 R HN 0.001 nan 8.270 nan 0.000 0.460 1234 D N 2.907 123.322 120.400 0.026 0.000 2.389 1234 D HA 0.033 4.673 4.640 0.000 0.000 0.247 1234 D C -1.643 174.686 176.300 0.047 0.000 1.128 1234 D CA -1.850 52.170 54.000 0.034 0.000 0.884 1234 D CB 1.488 42.311 40.800 0.038 0.000 1.194 1234 D HN 0.203 nan 8.370 nan 0.000 0.441 1235 P HA -0.094 nan 4.420 nan 0.000 0.216 1235 P C 1.488 178.871 177.300 0.139 0.000 1.150 1235 P CA 0.997 64.160 63.100 0.105 0.000 0.837 1235 P CB 0.375 32.167 31.700 0.153 0.000 0.786 1236 L N -2.031 119.268 121.223 0.126 0.000 2.056 1236 L HA -0.007 4.333 4.340 0.000 0.000 0.202 1236 L C 2.323 179.218 176.870 0.041 0.000 1.086 1236 L CA 1.197 56.077 54.840 0.066 0.000 0.758 1236 L CB -0.794 41.275 42.059 0.016 0.000 0.912 1236 L HN -0.093 nan 8.230 nan 0.000 0.446 1237 M N -1.006 118.616 119.600 0.036 0.000 2.506 1237 M HA -0.013 4.467 4.480 0.000 0.000 0.260 1237 M C 0.238 176.557 176.300 0.031 0.000 1.104 1237 M CA 0.628 55.946 55.300 0.030 0.000 1.112 1237 M CB -1.044 31.573 32.600 0.029 0.000 1.401 1237 M HN 0.229 nan 8.290 nan 0.000 0.473 1238 D N 1.892 122.313 120.400 0.034 0.000 2.800 1238 D HA -0.121 4.519 4.640 0.000 0.000 0.232 1238 D C 0.193 176.509 176.300 0.027 0.000 1.137 1238 D CA 1.123 55.139 54.000 0.027 0.000 0.718 1238 D CB -0.509 40.305 40.800 0.023 0.000 1.084 1238 D HN 0.532 nan 8.370 nan 0.000 0.432 1239 T N -2.512 112.061 114.554 0.032 0.000 2.847 1239 T HA 0.502 4.853 4.350 0.000 0.000 0.279 1239 T C 0.282 175.003 174.700 0.036 0.000 0.984 1239 T CA -1.076 61.046 62.100 0.037 0.000 0.988 1239 T CB 1.356 70.248 68.868 0.040 0.000 1.040 1239 T HN 0.175 nan 8.240 nan 0.000 0.528 1240 L N 1.851 123.102 121.223 0.047 0.000 2.380 1240 L HA 0.445 4.785 4.340 0.000 0.000 0.273 1240 L C 0.187 177.089 176.870 0.054 0.000 1.138 1240 L CA -0.068 54.805 54.840 0.055 0.000 0.832 1240 L CB 0.136 42.248 42.059 0.088 0.000 1.124 1240 L HN 0.787 nan 8.230 nan 0.000 0.454 1241 M N 3.122 122.748 119.600 0.042 0.000 2.228 1241 M HA 0.241 4.722 4.480 0.000 0.000 0.326 1241 M C 0.993 177.307 176.300 0.023 0.000 1.122 1241 M CA 0.361 55.672 55.300 0.019 0.000 1.161 1241 M CB 1.190 33.781 32.600 -0.015 0.000 1.437 1241 M HN 0.812 nan 8.290 nan 0.000 0.465 1242 T N -4.325 110.238 114.554 0.015 0.000 2.993 1242 T HA 0.197 4.547 4.350 0.000 0.000 0.260 1242 T C -0.235 174.466 174.700 0.002 0.000 0.939 1242 T CA -0.235 61.877 62.100 0.019 0.000 0.886 1242 T CB 0.251 69.137 68.868 0.030 0.000 1.209 1242 T HN 0.645 nan 8.240 nan 0.000 0.518 1243 D N 2.125 122.521 120.400 -0.007 0.000 2.823 1243 D HA 0.372 5.013 4.640 0.000 0.000 0.255 1243 D C -3.207 173.080 176.300 -0.021 0.000 1.257 1243 D CA -1.533 52.459 54.000 -0.013 0.000 0.803 1243 D CB 1.349 42.147 40.800 -0.002 0.000 1.384 1243 D HN 0.070 nan 8.370 nan 0.000 0.541 1244 P HA 0.102 nan 4.420 nan 0.000 0.265 1244 P C -0.466 176.813 177.300 -0.036 0.000 1.193 1244 P CA -0.239 62.833 63.100 -0.047 0.000 0.765 1244 P CB 1.002 32.650 31.700 -0.086 0.000 0.823 1245 V N 1.075 120.974 119.914 -0.024 0.000 3.040 1245 V HA 0.649 4.769 4.120 0.000 0.000 0.312 1245 V C -0.555 175.527 176.094 -0.020 0.000 1.115 1245 V CA -1.243 61.046 62.300 -0.018 0.000 0.998 1245 V CB 2.503 34.324 31.823 -0.004 0.000 1.042 1245 V HN 0.356 nan 8.190 nan 0.000 0.433 1246 R N 2.146 122.634 120.500 -0.021 0.000 2.295 1246 R HA 0.667 5.007 4.340 0.000 0.000 0.324 1246 R C -1.222 175.071 176.300 -0.012 0.000 0.968 1246 R CA -0.732 55.353 56.100 -0.025 0.000 0.837 1246 R CB 1.354 31.635 30.300 -0.033 0.000 1.133 1246 R HN 0.776 nan 8.270 nan 0.000 0.450 1247 L N 6.603 127.822 121.223 -0.007 0.000 2.472 1247 L HA 0.262 4.602 4.340 0.000 0.000 0.260 1247 L C -1.393 175.476 176.870 -0.002 0.000 1.209 1247 L CA -1.792 53.053 54.840 0.009 0.000 0.817 1247 L CB 0.496 42.575 42.059 0.033 0.000 1.106 1247 L HN 0.596 nan 8.230 nan 0.000 0.479 1248 P HA -0.176 nan 4.420 nan 0.000 0.217 1248 P C 1.774 179.071 177.300 -0.005 0.000 1.148 1248 P CA 1.202 64.303 63.100 0.003 0.000 0.828 1248 P CB 0.219 31.926 31.700 0.012 0.000 0.783 1249 S N -1.552 114.148 115.700 -0.001 0.000 2.407 1249 S HA -0.122 4.348 4.470 0.000 0.000 0.235 1249 S C 1.664 176.234 174.600 -0.050 0.000 1.036 1249 S CA 1.877 60.066 58.200 -0.017 0.000 1.013 1249 S CB -1.151 62.043 63.200 -0.010 0.000 0.820 1249 S HN 0.349 nan 8.310 nan 0.000 0.476 1250 G N -1.042 107.725 108.800 -0.054 0.000 2.179 1250 G HA2 -0.187 3.773 3.960 0.000 0.000 0.220 1250 G HA3 -0.187 3.773 3.960 0.000 0.000 0.220 1250 G C 0.175 175.015 174.900 -0.100 0.000 0.990 1250 G CA 0.271 45.331 45.100 -0.067 0.000 0.646 1250 G HN 0.593 nan 8.290 nan 0.000 0.517 1251 T N 1.350 115.825 114.554 -0.131 0.000 2.869 1251 T HA 0.586 4.936 4.350 0.000 0.000 0.295 1251 T C 0.547 175.180 174.700 -0.111 0.000 0.987 1251 T CA 0.131 62.114 62.100 -0.195 0.000 1.109 1251 T CB 1.630 70.284 68.868 -0.357 0.000 0.932 1251 T HN 0.274 nan 8.240 nan 0.000 0.518 1252 I N 3.986 124.493 120.570 -0.104 0.000 2.321 1252 I HA 0.376 4.546 4.170 0.000 0.000 0.291 1252 I C 0.106 176.204 176.117 -0.032 0.000 0.998 1252 I CA -0.294 60.969 61.300 -0.061 0.000 1.227 1252 I CB 0.801 38.761 38.000 -0.066 0.000 1.368 1252 I HN 0.405 nan 8.210 nan 0.000 0.466 1253 M N 4.328 123.925 119.600 -0.005 0.000 2.644 1253 M HA 0.330 4.810 4.480 0.000 0.000 0.304 1253 M C -0.874 175.432 176.300 0.010 0.000 1.215 1253 M CA -0.902 54.411 55.300 0.022 0.000 0.871 1253 M CB 2.200 34.834 32.600 0.057 0.000 1.740 1253 M HN 0.342 nan 8.290 nan 0.000 0.464 1254 D N 1.372 121.782 120.400 0.017 0.000 2.343 1254 D HA 0.113 4.753 4.640 0.000 0.000 0.255 1254 D C 0.998 177.310 176.300 0.020 0.000 1.187 1254 D CA 0.373 54.381 54.000 0.013 0.000 0.875 1254 D CB 0.958 41.769 40.800 0.019 0.000 1.136 1254 D HN 0.549 nan 8.370 nan 0.000 0.469 1255 R N 2.283 122.791 120.500 0.014 0.000 2.134 1255 R HA -0.235 4.105 4.340 0.000 0.000 0.248 1255 R C 1.808 178.122 176.300 0.025 0.000 1.143 1255 R CA 2.260 58.370 56.100 0.018 0.000 0.957 1255 R CB -0.024 30.283 30.300 0.012 0.000 0.867 1255 R HN 0.421 nan 8.270 nan 0.000 0.441 1256 S N 0.210 115.924 115.700 0.023 0.000 2.353 1256 S HA -0.181 4.289 4.470 0.000 0.000 0.222 1256 S C 1.867 176.486 174.600 0.032 0.000 1.035 1256 S CA 1.564 59.780 58.200 0.026 0.000 1.025 1256 S CB -0.323 62.892 63.200 0.025 0.000 0.902 1256 S HN 0.199 nan 8.310 nan 0.000 0.440 1257 I N 1.235 121.825 120.570 0.034 0.000 2.090 1257 I HA -0.127 4.043 4.170 0.000 0.000 0.236 1257 I C 2.211 178.360 176.117 0.054 0.000 1.064 1257 I CA 0.830 62.154 61.300 0.040 0.000 1.324 1257 I CB -0.622 37.400 38.000 0.037 0.000 1.044 1257 I HN 0.176 nan 8.210 nan 0.000 0.399 1258 I N 0.235 120.836 120.570 0.052 0.000 2.248 1258 I HA -0.292 3.878 4.170 0.000 0.000 0.248 1258 I C 2.284 178.458 176.117 0.094 0.000 1.107 1258 I CA 1.718 63.059 61.300 0.068 0.000 1.373 1258 I CB -0.372 37.661 38.000 0.054 0.000 1.055 1258 I HN 0.152 nan 8.210 nan 0.000 0.418 1259 L N -0.285 120.976 121.223 0.063 0.000 2.079 1259 L HA -0.244 4.097 4.340 0.000 0.000 0.210 1259 L C 2.710 179.612 176.870 0.052 0.000 1.081 1259 L CA 1.638 56.509 54.840 0.052 0.000 0.752 1259 L CB -0.587 41.492 42.059 0.034 0.000 0.896 1259 L HN 0.242 nan 8.230 nan 0.000 0.433 1260 R N -0.935 119.599 120.500 0.056 0.000 2.115 1260 R HA -0.212 4.128 4.340 0.000 0.000 0.230 1260 R C 2.352 178.682 176.300 0.049 0.000 1.111 1260 R CA 1.297 57.423 56.100 0.043 0.000 0.976 1260 R CB -0.165 30.159 30.300 0.039 0.000 0.870 1260 R HN 0.385 nan 8.270 nan 0.000 0.445 1261 H N -0.505 118.559 119.070 -0.010 0.000 2.389 1261 H HA -0.048 4.508 4.556 0.000 0.000 0.299 1261 H C 1.288 176.607 175.328 -0.015 0.000 1.081 1261 H CA 1.405 57.441 56.048 -0.020 0.000 1.345 1261 H CB 0.106 29.850 29.762 -0.030 0.000 1.393 1261 H HN 0.111 nan 8.280 nan 0.000 0.520 1262 L N 0.358 121.592 121.223 0.018 0.000 2.551 1262 L HA -0.039 4.301 4.340 0.000 0.000 0.228 1262 L C 1.824 178.652 176.870 -0.070 0.000 1.153 1262 L CA 0.771 55.597 54.840 -0.024 0.000 0.851 1262 L CB -0.395 41.691 42.059 0.045 0.000 0.959 1262 L HN 0.405 nan 8.230 nan 0.000 0.451 1263 L N -1.408 119.771 121.223 -0.074 0.000 2.131 1263 L HA -0.081 4.259 4.340 0.000 0.000 0.206 1263 L C 1.976 178.792 176.870 -0.092 0.000 1.087 1263 L CA 0.504 55.307 54.840 -0.062 0.000 0.767 1263 L CB -0.447 41.589 42.059 -0.039 0.000 0.917 1263 L HN 0.303 nan 8.230 nan 0.000 0.441 1264 N N 0.132 118.742 118.700 -0.151 0.000 2.178 1264 N HA -0.048 4.692 4.740 0.000 0.000 0.189 1264 N C 0.747 176.153 175.510 -0.173 0.000 1.048 1264 N CA 1.146 54.101 53.050 -0.158 0.000 0.855 1264 N CB -0.252 38.123 38.487 -0.187 0.000 1.028 1264 N HN 0.255 nan 8.380 nan 0.000 0.441 1265 S N 0.118 115.644 115.700 -0.289 0.000 2.532 1265 S HA 0.562 5.032 4.470 0.000 0.000 0.299 1265 S C -2.972 171.526 174.600 -0.171 0.000 1.105 1265 S CA -1.494 56.584 58.200 -0.203 0.000 1.018 1265 S CB 2.763 65.861 63.200 -0.170 0.000 1.021 1265 S HN -0.106 nan 8.310 nan 0.000 0.483 1266 P HA 0.237 nan 4.420 nan 0.000 0.226 1266 P C -0.432 176.897 177.300 0.047 0.000 1.783 1266 P CA 0.093 63.193 63.100 -0.000 0.000 0.980 1266 P CB -0.523 31.176 31.700 -0.001 0.000 1.967 1267 T N -2.881 111.743 114.554 0.117 0.000 2.894 1267 T HA 0.301 4.651 4.350 0.000 0.000 0.309 1267 T C -0.847 173.973 174.700 0.200 0.000 1.208 1267 T CA -0.988 61.200 62.100 0.147 0.000 1.016 1267 T CB 1.364 70.306 68.868 0.123 0.000 1.192 1267 T HN -0.078 nan 8.240 nan 0.000 0.491 1268 D N 2.220 122.682 120.400 0.103 0.000 2.450 1268 D HA 0.165 4.805 4.640 0.000 0.000 0.247 1268 D C -1.692 174.578 176.300 -0.050 0.000 1.162 1268 D CA -1.620 52.415 54.000 0.058 0.000 0.879 1268 D CB 1.373 42.237 40.800 0.107 0.000 1.163 1268 D HN 0.238 nan 8.370 nan 0.000 0.472 1269 P HA 0.093 nan 4.420 nan 0.000 0.263 1269 P C -0.271 176.551 177.300 -0.797 0.000 1.386 1269 P CA 0.573 63.273 63.100 -0.668 0.000 0.797 1269 P CB -0.080 30.988 31.700 -1.053 0.000 1.381 1270 F N -0.791 119.115 119.950 -0.073 0.000 1.881 1270 F HA 0.122 4.649 4.527 0.000 0.000 0.233 1270 F C 1.881 177.668 175.800 -0.022 0.000 1.186 1270 F CA -0.064 57.910 58.000 -0.044 0.000 1.298 1270 F CB -1.031 37.941 39.000 -0.046 0.000 1.756 1270 F HN -0.163 nan 8.300 nan 0.000 0.431 1271 N N 1.620 120.443 118.700 0.204 0.000 2.521 1271 N HA -0.086 4.654 4.740 0.000 0.000 0.188 1271 N C 0.216 175.767 175.510 0.069 0.000 1.146 1271 N CA 0.518 53.631 53.050 0.105 0.000 0.893 1271 N CB -0.499 38.036 38.487 0.079 0.000 0.975 1271 N HN 0.315 nan 8.380 nan 0.000 0.451 1272 R N -1.413 119.124 120.500 0.063 0.000 3.758 1272 R HA -0.162 4.178 4.340 0.000 0.000 0.299 1272 R C -0.605 175.724 176.300 0.048 0.000 1.182 1272 R CA 0.715 56.843 56.100 0.046 0.000 0.809 1272 R CB -1.713 28.607 30.300 0.032 0.000 1.249 1272 R HN 0.480 nan 8.270 nan 0.000 0.497 1273 Q N 0.427 120.259 119.800 0.053 0.000 2.260 1273 Q HA 0.201 4.541 4.340 0.000 0.000 0.238 1273 Q C 0.286 176.315 176.000 0.048 0.000 0.948 1273 Q CA 0.098 55.927 55.803 0.044 0.000 0.895 1273 Q CB 1.080 29.842 28.738 0.039 0.000 1.218 1273 Q HN 0.005 nan 8.270 nan 0.000 0.470 1274 T N 2.148 116.724 114.554 0.037 0.000 2.928 1274 T HA 0.227 4.577 4.350 0.000 0.000 0.305 1274 T C -0.303 174.422 174.700 0.041 0.000 1.035 1274 T CA 0.161 62.283 62.100 0.036 0.000 1.145 1274 T CB -0.021 68.862 68.868 0.024 0.000 0.963 1274 T HN 0.299 nan 8.240 nan 0.000 0.545 1275 L N 3.417 124.669 121.223 0.048 0.000 2.493 1275 L HA 0.677 5.017 4.340 0.000 0.000 0.265 1275 L C -0.432 176.466 176.870 0.046 0.000 0.954 1275 L CA -0.207 54.664 54.840 0.052 0.000 0.844 1275 L CB 2.470 44.574 42.059 0.075 0.000 1.302 1275 L HN 0.673 nan 8.230 nan 0.000 0.405 1276 T N 1.524 116.100 114.554 0.036 0.000 2.916 1276 T HA 0.376 4.726 4.350 0.000 0.000 0.292 1276 T C 0.752 175.469 174.700 0.028 0.000 1.064 1276 T CA -0.194 61.923 62.100 0.028 0.000 1.011 1276 T CB 1.376 70.255 68.868 0.019 0.000 1.152 1276 T HN 0.797 nan 8.240 nan 0.000 0.510 1277 E N 0.948 121.162 120.200 0.024 0.000 2.086 1277 E HA -0.173 4.177 4.350 0.000 0.000 0.200 1277 E C 2.150 178.760 176.600 0.016 0.000 1.012 1277 E CA 2.011 58.424 56.400 0.021 0.000 0.812 1277 E CB -0.170 29.540 29.700 0.016 0.000 0.743 1277 E HN 0.678 nan 8.360 nan 0.000 0.453 1278 S N 0.823 116.531 115.700 0.013 0.000 2.400 1278 S HA -0.224 4.246 4.470 0.000 0.000 0.234 1278 S C 1.828 176.434 174.600 0.010 0.000 1.049 1278 S CA 1.615 59.821 58.200 0.010 0.000 1.039 1278 S CB -0.268 62.938 63.200 0.009 0.000 0.856 1278 S HN 0.308 nan 8.310 nan 0.000 0.465 1279 M N 0.804 120.412 119.600 0.014 0.000 2.659 1279 M HA 0.163 4.643 4.480 0.000 0.000 0.243 1279 M C -0.312 175.995 176.300 0.012 0.000 1.111 1279 M CA 0.473 55.781 55.300 0.013 0.000 1.070 1279 M CB -0.420 32.191 32.600 0.018 0.000 1.525 1279 M HN 0.151 nan 8.290 nan 0.000 0.517 1280 L N 1.986 123.217 121.223 0.013 0.000 2.283 1280 L HA 0.204 4.544 4.340 0.000 0.000 0.287 1280 L C 0.103 176.975 176.870 0.003 0.000 1.073 1280 L CA -0.341 54.505 54.840 0.010 0.000 0.822 1280 L CB 0.260 42.328 42.059 0.015 0.000 1.186 1280 L HN 0.076 nan 8.230 nan 0.000 0.436 1281 E N 4.747 124.946 120.200 -0.002 0.000 2.197 1281 E HA 0.367 4.717 4.350 0.000 0.000 0.281 1281 E C -2.315 174.278 176.600 -0.013 0.000 0.995 1281 E CA -2.125 54.270 56.400 -0.007 0.000 0.808 1281 E CB 1.402 31.097 29.700 -0.010 0.000 1.093 1281 E HN 0.250 nan 8.360 nan 0.000 0.394 1282 P HA 0.036 nan 4.420 nan 0.000 0.269 1282 P C -0.387 176.896 177.300 -0.028 0.000 1.215 1282 P CA -0.191 62.898 63.100 -0.019 0.000 0.780 1282 P CB 0.588 32.278 31.700 -0.016 0.000 0.898 1283 V N 4.126 124.017 119.914 -0.039 0.000 2.313 1283 V HA 0.153 4.273 4.120 0.000 0.000 0.262 1283 V C -1.697 174.360 176.094 -0.062 0.000 1.011 1283 V CA -1.151 61.119 62.300 -0.051 0.000 0.858 1283 V CB 0.856 32.641 31.823 -0.063 0.000 1.104 1283 V HN 0.495 nan 8.190 nan 0.000 0.456 1284 P HA -0.134 nan 4.420 nan 0.000 0.215 1284 P C 1.404 178.667 177.300 -0.063 0.000 1.153 1284 P CA 1.219 64.289 63.100 -0.049 0.000 0.853 1284 P CB 0.421 32.101 31.700 -0.033 0.000 0.788 1285 E N -0.501 119.663 120.200 -0.060 0.000 2.114 1285 E HA -0.215 4.135 4.350 0.000 0.000 0.199 1285 E C 1.891 178.429 176.600 -0.104 0.000 1.008 1285 E CA 1.094 57.455 56.400 -0.064 0.000 0.810 1285 E CB -1.318 28.349 29.700 -0.055 0.000 0.739 1285 E HN 0.173 nan 8.360 nan 0.000 0.456 1286 L N 0.821 121.959 121.223 -0.142 0.000 2.072 1286 L HA -0.058 4.282 4.340 0.000 0.000 0.205 1286 L C 2.123 178.820 176.870 -0.288 0.000 1.079 1286 L CA 1.793 56.482 54.840 -0.252 0.000 0.752 1286 L CB -0.357 41.552 42.059 -0.250 0.000 0.906 1286 L HN -0.012 nan 8.230 nan 0.000 0.436 1287 K N -0.492 119.800 120.400 -0.180 0.000 2.001 1287 K HA -0.232 4.088 4.320 0.000 0.000 0.214 1287 K C 1.892 178.431 176.600 -0.102 0.000 1.050 1287 K CA 1.958 58.164 56.287 -0.135 0.000 0.934 1287 K CB -0.126 32.329 32.500 -0.075 0.000 0.718 1287 K HN 0.334 nan 8.250 nan 0.000 0.443 1288 E N 0.660 120.817 120.200 -0.071 0.000 2.130 1288 E HA -0.281 4.070 4.350 0.000 0.000 0.196 1288 E C 2.021 178.610 176.600 -0.018 0.000 0.998 1288 E CA 1.383 57.766 56.400 -0.029 0.000 0.806 1288 E CB -0.396 29.292 29.700 -0.020 0.000 0.738 1288 E HN 0.538 nan 8.360 nan 0.000 0.459 1289 Q N 0.273 120.023 119.800 -0.083 0.000 2.124 1289 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 1289 Q C 2.285 178.286 176.000 0.002 0.000 0.977 1289 Q CA 1.154 56.919 55.803 -0.064 0.000 0.850 1289 Q CB -0.025 28.591 28.738 -0.202 0.000 0.901 1289 Q HN 0.315 nan 8.270 nan 0.000 0.429 1290 I N 0.107 120.559 120.570 -0.196 0.000 2.233 1290 I HA -0.260 3.910 4.170 0.000 0.000 0.243 1290 I C 2.511 178.803 176.117 0.291 0.000 1.093 1290 I CA 0.783 62.109 61.300 0.043 0.000 1.380 1290 I CB -0.452 37.463 38.000 -0.143 0.000 1.067 1290 I HN 0.256 nan 8.210 nan 0.000 0.413 1291 Q N 1.014 120.895 119.800 0.136 0.000 2.030 1291 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 1291 Q C 2.495 178.584 176.000 0.148 0.000 0.986 1291 Q CA 2.097 57.977 55.803 0.129 0.000 0.843 1291 Q CB -0.475 28.300 28.738 0.062 0.000 0.904 1291 Q HN 0.576 nan 8.270 nan 0.000 0.420 1292 A N 0.167 123.072 122.820 0.143 0.000 1.908 1292 A HA -0.210 4.110 4.320 0.000 0.000 0.218 1292 A C 1.826 179.520 177.584 0.184 0.000 1.181 1292 A CA 1.525 53.641 52.037 0.132 0.000 0.627 1292 A CB -1.144 17.927 19.000 0.119 0.000 0.818 1292 A HN 0.596 nan 8.150 nan 0.000 0.445 1293 W N 0.261 121.625 121.300 0.106 0.000 2.355 1293 W HA -0.191 4.469 4.660 0.000 0.000 0.309 1293 W C 2.136 178.691 176.519 0.060 0.000 1.206 1293 W CA 2.180 59.594 57.345 0.114 0.000 1.284 1293 W CB -0.294 29.321 29.460 0.259 0.000 1.145 1293 W HN 0.307 nan 8.180 nan 0.000 0.502 1294 M N 0.239 119.939 119.600 0.166 0.000 2.213 1294 M HA -0.178 4.302 4.480 0.000 0.000 0.263 1294 M C 2.121 178.340 176.300 -0.134 0.000 1.062 1294 M CA 1.704 56.962 55.300 -0.070 0.000 1.105 1294 M CB -0.463 32.213 32.600 0.126 0.000 1.385 1294 M HN -0.040 nan 8.290 nan 0.000 0.417 1295 R N 0.159 120.628 120.500 -0.053 0.000 2.073 1295 R HA -0.099 4.241 4.340 0.000 0.000 0.229 1295 R C 1.968 178.205 176.300 -0.104 0.000 1.120 1295 R CA 1.297 57.363 56.100 -0.055 0.000 0.967 1295 R CB -0.404 29.890 30.300 -0.009 0.000 0.862 1295 R HN 0.510 nan 8.270 nan 0.000 0.436 1296 E N 0.793 120.913 120.200 -0.134 0.000 2.110 1296 E HA -0.118 4.232 4.350 0.000 0.000 0.193 1296 E C 0.755 177.211 176.600 -0.241 0.000 0.988 1296 E CA 0.752 57.056 56.400 -0.160 0.000 0.804 1296 E CB 0.095 29.705 29.700 -0.149 0.000 0.745 1296 E HN 0.016 nan 8.360 nan 0.000 0.458 1297 K N 1.197 121.360 120.400 -0.395 0.000 3.322 1297 K HA 0.050 4.370 4.320 0.000 0.000 0.291 1297 K C 0.567 177.026 176.600 -0.235 0.000 1.131 1297 K CA 0.371 56.415 56.287 -0.404 0.000 1.185 1297 K CB 0.378 32.456 32.500 -0.702 0.000 1.338 1297 K HN 0.149 nan 8.250 nan 0.000 0.380 1298 Q N -0.129 119.578 119.800 -0.156 0.000 2.081 1298 Q HA 0.123 4.463 4.340 0.000 0.000 0.220 1298 Q C -0.529 175.429 176.000 -0.069 0.000 0.775 1298 Q CA 0.049 55.794 55.803 -0.095 0.000 0.983 1298 Q CB 0.903 29.596 28.738 -0.074 0.000 1.188 1298 Q HN 0.264 nan 8.270 nan 0.000 0.458 1299 N N -0.138 118.516 118.700 -0.077 0.000 2.525 1299 N HA 0.469 5.209 4.740 0.000 0.000 0.288 1299 N C -0.271 175.210 175.510 -0.048 0.000 1.242 1299 N CA -0.149 52.869 53.050 -0.054 0.000 0.905 1299 N CB 1.272 39.729 38.487 -0.050 0.000 1.258 1299 N HN -0.117 nan 8.380 nan 0.000 0.551 1300 S N 0.000 115.680 115.700 -0.034 0.000 2.498 1300 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1300 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 1300 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 1300 S HN 0.000 nan 8.310 nan 0.000 0.517