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 3l1x_1_A DATA FIRST_RESID 1226 DATA SEQUENCE SDAPDEFRDP LMDTLMTDPV RLPSGTIMDR SIILRHLLNS PTDPFNRQTL DATA SEQUENCE TESMLEPVPE LKEQIQAWMR EKQNS 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 1226 S HA 0.000 nan 4.470 nan 0.000 0.000 1226 S C 0.000 174.696 174.600 0.160 0.000 0.000 1226 S CA 0.000 58.305 58.200 0.175 0.000 0.000 1226 S CB 0.000 63.386 63.200 0.310 0.000 0.000 1227 D N 1.050 121.584 120.400 0.223 0.000 2.434 1227 D HA 0.357 4.997 4.640 0.000 0.000 0.232 1227 D C 0.410 176.802 176.300 0.153 0.000 1.166 1227 D CA -0.092 54.010 54.000 0.169 0.000 0.830 1227 D CB -0.497 40.406 40.800 0.173 0.000 0.960 1227 D HN 0.634 nan 8.370 nan 0.000 0.497 1228 A N 1.563 124.440 122.820 0.095 0.000 2.520 1228 A HA 0.323 4.643 4.320 0.000 0.000 0.245 1228 A C -2.161 175.194 177.584 -0.381 0.000 1.072 1228 A CA -0.874 50.969 52.037 -0.323 0.000 0.761 1228 A CB -0.208 18.649 19.000 -0.237 0.000 1.004 1228 A HN 0.084 nan 8.150 nan 0.000 0.499 1229 P HA 0.015 nan 4.420 nan 0.000 0.265 1229 P C 0.115 177.167 177.300 -0.414 0.000 1.187 1229 P CA -0.020 62.705 63.100 -0.625 0.000 0.766 1229 P CB 0.514 31.537 31.700 -1.128 0.000 0.820 1230 D N 2.251 122.500 120.400 -0.251 0.000 2.158 1230 D HA -0.205 4.435 4.640 0.000 0.000 0.197 1230 D C 1.556 177.798 176.300 -0.097 0.000 0.995 1230 D CA 1.432 55.348 54.000 -0.140 0.000 0.846 1230 D CB -0.225 40.509 40.800 -0.110 0.000 0.941 1230 D HN 0.632 nan 8.370 nan 0.000 0.456 1231 E N -0.250 119.875 120.200 -0.125 0.000 2.333 1231 E HA -0.163 4.187 4.350 0.000 0.000 0.198 1231 E C 1.220 177.955 176.600 0.226 0.000 1.007 1231 E CA 0.604 57.009 56.400 0.009 0.000 0.845 1231 E CB -0.327 29.370 29.700 -0.005 0.000 0.766 1231 E HN 0.256 nan 8.360 nan 0.000 0.507 1232 F N 1.434 121.278 119.950 -0.176 0.000 2.776 1232 F HA 0.269 4.797 4.527 0.001 0.000 0.300 1232 F C 0.946 176.672 175.800 -0.124 0.000 1.116 1232 F CA -0.199 57.691 58.000 -0.184 0.000 1.375 1232 F CB -0.038 38.758 39.000 -0.340 0.000 1.109 1232 F HN -0.184 nan 8.300 nan 0.000 0.585 1233 R N 0.300 120.847 120.500 0.078 0.000 2.486 1233 R HA 0.244 4.584 4.340 0.000 0.000 0.286 1233 R C -0.639 175.681 176.300 0.033 0.000 0.999 1233 R CA -0.807 55.316 56.100 0.038 0.000 0.993 1233 R CB 0.917 31.222 30.300 0.008 0.000 1.084 1233 R HN -0.109 nan 8.270 nan 0.000 0.487 1234 D N 2.605 123.028 120.400 0.038 0.000 2.425 1234 D HA 0.035 4.675 4.640 0.000 0.000 0.247 1234 D C -1.286 175.052 176.300 0.063 0.000 1.147 1234 D CA -1.535 52.496 54.000 0.051 0.000 0.879 1234 D CB 1.046 41.878 40.800 0.053 0.000 1.179 1234 D HN 0.199 nan 8.370 nan 0.000 0.456 1235 P HA -0.139 nan 4.420 nan 0.000 0.222 1235 P C 1.060 178.489 177.300 0.215 0.000 1.147 1235 P CA 0.532 63.674 63.100 0.069 0.000 0.790 1235 P CB 0.333 32.021 31.700 -0.021 0.000 0.780 1236 L N -1.855 119.520 121.223 0.253 0.000 2.362 1236 L HA 0.241 4.581 4.340 0.000 0.000 0.204 1236 L C 2.087 179.015 176.870 0.097 0.000 1.060 1236 L CA 1.429 56.392 54.840 0.205 0.000 0.827 1236 L CB -0.516 41.588 42.059 0.075 0.000 1.027 1236 L HN -0.251 nan 8.230 nan 0.000 0.474 1237 M N -1.202 118.440 119.600 0.071 0.000 2.333 1237 M HA 0.175 4.655 4.480 0.000 0.000 0.257 1237 M C 0.492 176.818 176.300 0.044 0.000 1.078 1237 M CA 0.333 55.662 55.300 0.048 0.000 1.005 1237 M CB -0.434 32.189 32.600 0.038 0.000 1.444 1237 M HN 0.244 nan 8.290 nan 0.000 0.496 1238 D N 2.333 122.761 120.400 0.047 0.000 2.955 1238 D HA -0.134 4.506 4.640 0.000 0.000 0.226 1238 D C -0.023 176.297 176.300 0.033 0.000 1.178 1238 D CA 1.381 55.401 54.000 0.033 0.000 0.808 1238 D CB -0.458 40.358 40.800 0.026 0.000 1.099 1238 D HN 0.509 nan 8.370 nan 0.000 0.421 1239 T N -2.763 111.814 114.554 0.038 0.000 2.918 1239 T HA 0.499 4.849 4.350 0.000 0.000 0.283 1239 T C 0.404 175.131 174.700 0.045 0.000 1.001 1239 T CA -1.183 60.942 62.100 0.042 0.000 1.041 1239 T CB 1.625 70.517 68.868 0.040 0.000 1.028 1239 T HN 0.197 nan 8.240 nan 0.000 0.511 1240 L N 2.194 123.452 121.223 0.058 0.000 2.513 1240 L HA 0.305 4.645 4.340 0.000 0.000 0.272 1240 L C 0.132 177.028 176.870 0.042 0.000 1.187 1240 L CA 0.280 55.159 54.840 0.065 0.000 0.895 1240 L CB -0.286 41.837 42.059 0.108 0.000 1.147 1240 L HN 0.706 nan 8.230 nan 0.000 0.483 1241 M N 4.739 124.351 119.600 0.021 0.000 2.185 1241 M HA 0.172 4.652 4.480 0.000 0.000 0.357 1241 M C 1.027 177.313 176.300 -0.023 0.000 1.260 1241 M CA 0.135 55.434 55.300 -0.002 0.000 1.124 1241 M CB 0.969 33.561 32.600 -0.014 0.000 1.600 1241 M HN 0.811 nan 8.290 nan 0.000 0.467 1242 T N -3.186 111.362 114.554 -0.009 0.000 2.985 1242 T HA 0.150 4.500 4.350 0.000 0.000 0.254 1242 T C 0.109 174.798 174.700 -0.020 0.000 1.021 1242 T CA -0.141 61.952 62.100 -0.013 0.000 0.957 1242 T CB 0.213 69.086 68.868 0.008 0.000 1.047 1242 T HN 0.595 nan 8.240 nan 0.000 0.511 1243 D N 2.641 123.031 120.400 -0.016 0.000 2.621 1243 D HA 0.302 4.942 4.640 0.000 0.000 0.274 1243 D C -3.014 173.278 176.300 -0.014 0.000 1.215 1243 D CA -2.055 51.936 54.000 -0.015 0.000 0.810 1243 D CB 1.448 42.245 40.800 -0.005 0.000 1.248 1243 D HN 0.098 nan 8.370 nan 0.000 0.517 1244 P HA 0.070 nan 4.420 nan 0.000 0.271 1244 P C -0.062 177.232 177.300 -0.009 0.000 1.233 1244 P CA -0.221 62.867 63.100 -0.020 0.000 0.764 1244 P CB 1.137 32.812 31.700 -0.041 0.000 0.825 1245 V N 1.669 121.585 119.914 0.002 0.000 2.864 1245 V HA 0.630 4.750 4.120 0.000 0.000 0.314 1245 V C -0.021 176.081 176.094 0.013 0.000 1.073 1245 V CA -1.378 60.925 62.300 0.006 0.000 0.956 1245 V CB 2.405 34.234 31.823 0.010 0.000 1.023 1245 V HN 0.439 nan 8.190 nan 0.000 0.435 1246 R N 2.311 122.818 120.500 0.013 0.000 2.294 1246 R HA 0.627 4.968 4.340 0.000 0.000 0.319 1246 R C -1.349 174.964 176.300 0.022 0.000 0.984 1246 R CA -0.721 55.390 56.100 0.017 0.000 0.861 1246 R CB 1.244 31.551 30.300 0.011 0.000 1.104 1246 R HN 0.745 nan 8.270 nan 0.000 0.451 1247 L N 7.111 128.353 121.223 0.032 0.000 2.418 1247 L HA 0.309 4.650 4.340 0.000 0.000 0.265 1247 L C -1.467 175.421 176.870 0.030 0.000 1.143 1247 L CA -2.103 52.758 54.840 0.035 0.000 0.809 1247 L CB 0.899 42.989 42.059 0.051 0.000 1.124 1247 L HN 0.601 nan 8.230 nan 0.000 0.456 1248 P HA -0.168 nan 4.420 nan 0.000 0.218 1248 P C 1.407 178.721 177.300 0.023 0.000 1.146 1248 P CA 1.351 64.464 63.100 0.022 0.000 0.813 1248 P CB 0.123 31.835 31.700 0.020 0.000 0.778 1249 S N -1.929 113.790 115.700 0.032 0.000 2.447 1249 S HA 0.042 4.512 4.470 0.000 0.000 0.233 1249 S C 1.826 176.440 174.600 0.024 0.000 1.006 1249 S CA 1.175 59.395 58.200 0.034 0.000 0.957 1249 S CB -1.280 61.953 63.200 0.055 0.000 0.773 1249 S HN 0.313 nan 8.310 nan 0.000 0.507 1250 G N -0.127 108.686 108.800 0.023 0.000 2.218 1250 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 1250 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 1250 G C 0.186 175.093 174.900 0.012 0.000 0.994 1250 G CA 0.000 45.108 45.100 0.012 0.000 0.637 1250 G HN 0.606 nan 8.290 nan 0.000 0.505 1251 T N 1.653 116.224 114.554 0.028 0.000 2.888 1251 T HA 0.512 4.862 4.350 0.000 0.000 0.301 1251 T C 0.583 175.310 174.700 0.045 0.000 1.001 1251 T CA 0.456 62.577 62.100 0.035 0.000 1.147 1251 T CB 1.076 70.006 68.868 0.104 0.000 0.931 1251 T HN 0.312 nan 8.240 nan 0.000 0.541 1252 I N 4.309 124.898 120.570 0.031 0.000 2.354 1252 I HA 0.432 4.602 4.170 0.000 0.000 0.292 1252 I C 0.197 176.342 176.117 0.047 0.000 0.989 1252 I CA -0.397 60.922 61.300 0.031 0.000 1.188 1252 I CB 1.097 39.106 38.000 0.014 0.000 1.342 1252 I HN 0.424 nan 8.210 nan 0.000 0.457 1253 M N 3.597 123.225 119.600 0.047 0.000 2.691 1253 M HA 0.362 4.842 4.480 0.000 0.000 0.293 1253 M C -1.082 175.235 176.300 0.029 0.000 1.259 1253 M CA -0.928 54.404 55.300 0.052 0.000 0.827 1253 M CB 2.016 34.654 32.600 0.064 0.000 1.753 1253 M HN 0.320 nan 8.290 nan 0.000 0.465 1254 D N 0.722 121.139 120.400 0.028 0.000 2.383 1254 D HA 0.125 4.765 4.640 0.000 0.000 0.252 1254 D C 0.964 177.274 176.300 0.018 0.000 1.166 1254 D CA 0.320 54.331 54.000 0.018 0.000 0.879 1254 D CB 1.022 41.834 40.800 0.020 0.000 1.164 1254 D HN 0.530 nan 8.370 nan 0.000 0.462 1255 R N 2.319 122.826 120.500 0.012 0.000 2.113 1255 R HA -0.240 4.100 4.340 0.000 0.000 0.244 1255 R C 1.850 178.159 176.300 0.016 0.000 1.142 1255 R CA 2.355 58.463 56.100 0.013 0.000 0.953 1255 R CB -0.253 30.052 30.300 0.008 0.000 0.860 1255 R HN 0.559 nan 8.270 nan 0.000 0.438 1256 S N 0.454 116.163 115.700 0.015 0.000 2.359 1256 S HA -0.194 4.276 4.470 0.000 0.000 0.224 1256 S C 2.106 176.719 174.600 0.021 0.000 1.035 1256 S CA 1.614 59.823 58.200 0.016 0.000 1.018 1256 S CB -0.687 62.522 63.200 0.015 0.000 0.876 1256 S HN 0.422 nan 8.310 nan 0.000 0.448 1257 I N 1.005 121.588 120.570 0.022 0.000 2.127 1257 I HA -0.135 4.035 4.170 0.000 0.000 0.241 1257 I C 2.555 178.690 176.117 0.030 0.000 1.075 1257 I CA 1.449 62.763 61.300 0.024 0.000 1.334 1257 I CB -0.413 37.601 38.000 0.022 0.000 1.040 1257 I HN 0.287 nan 8.210 nan 0.000 0.405 1258 I N 0.714 121.299 120.570 0.025 0.000 2.315 1258 I HA -0.218 3.952 4.170 0.000 0.000 0.248 1258 I C 2.159 178.315 176.117 0.066 0.000 1.117 1258 I CA 1.609 62.929 61.300 0.033 0.000 1.404 1258 I CB -0.210 37.800 38.000 0.017 0.000 1.071 1258 I HN 0.093 nan 8.210 nan 0.000 0.419 1259 L N -0.013 121.235 121.223 0.041 0.000 2.141 1259 L HA -0.141 4.199 4.340 0.000 0.000 0.209 1259 L C 2.697 179.584 176.870 0.027 0.000 1.094 1259 L CA 0.989 55.847 54.840 0.031 0.000 0.763 1259 L CB -0.676 41.394 42.059 0.018 0.000 0.908 1259 L HN 0.259 nan 8.230 nan 0.000 0.437 1260 R N -0.290 120.231 120.500 0.035 0.000 2.073 1260 R HA -0.242 4.098 4.340 0.000 0.000 0.234 1260 R C 2.365 178.682 176.300 0.030 0.000 1.134 1260 R CA 2.021 58.137 56.100 0.027 0.000 0.952 1260 R CB -0.296 30.022 30.300 0.030 0.000 0.850 1260 R HN 0.394 nan 8.270 nan 0.000 0.433 1261 H N 0.288 119.335 119.070 -0.038 0.000 2.357 1261 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 1261 H C 1.952 177.253 175.328 -0.045 0.000 1.082 1261 H CA 1.740 57.756 56.048 -0.053 0.000 1.342 1261 H CB -0.203 29.510 29.762 -0.082 0.000 1.389 1261 H HN 0.156 nan 8.280 nan 0.000 0.511 1262 L N 0.097 121.311 121.223 -0.016 0.000 2.362 1262 L HA -0.112 4.228 4.340 0.000 0.000 0.219 1262 L C 2.354 179.166 176.870 -0.098 0.000 1.134 1262 L CA 0.493 55.297 54.840 -0.060 0.000 0.807 1262 L CB -0.236 41.836 42.059 0.021 0.000 0.927 1262 L HN 0.385 nan 8.230 nan 0.000 0.447 1263 L N 0.513 121.684 121.223 -0.087 0.000 2.109 1263 L HA -0.196 4.144 4.340 0.000 0.000 0.207 1263 L C 2.108 178.921 176.870 -0.096 0.000 1.086 1263 L CA 1.539 56.338 54.840 -0.069 0.000 0.760 1263 L CB -0.065 41.968 42.059 -0.044 0.000 0.910 1263 L HN 0.507 nan 8.230 nan 0.000 0.437 1264 N N -2.830 115.779 118.700 -0.150 0.000 2.414 1264 N HA -0.002 4.738 4.740 0.000 0.000 0.177 1264 N C 0.271 175.664 175.510 -0.195 0.000 1.062 1264 N CA 0.201 53.161 53.050 -0.150 0.000 0.890 1264 N CB 0.433 38.838 38.487 -0.137 0.000 1.070 1264 N HN 0.028 nan 8.380 nan 0.000 0.454 1265 S N 0.337 115.844 115.700 -0.321 0.000 2.668 1265 S HA 0.393 4.863 4.470 0.000 0.000 0.277 1265 S C -2.974 171.480 174.600 -0.243 0.000 1.170 1265 S CA -1.271 56.752 58.200 -0.296 0.000 0.994 1265 S CB 1.352 64.335 63.200 -0.362 0.000 1.051 1265 S HN 0.010 nan 8.310 nan 0.000 0.484 1266 P HA 0.221 nan 4.420 nan 0.000 0.220 1266 P C -0.339 176.970 177.300 0.015 0.000 1.806 1266 P CA -0.000 63.080 63.100 -0.034 0.000 0.976 1266 P CB -0.817 30.868 31.700 -0.025 0.000 1.952 1267 T N -2.971 111.630 114.554 0.078 0.000 2.864 1267 T HA 0.293 4.643 4.350 0.000 0.000 0.299 1267 T C -0.856 173.938 174.700 0.155 0.000 1.166 1267 T CA -0.886 61.286 62.100 0.122 0.000 1.007 1267 T CB 1.530 70.470 68.868 0.119 0.000 1.219 1267 T HN -0.057 nan 8.240 nan 0.000 0.506 1268 D N 1.530 121.960 120.400 0.050 0.000 2.383 1268 D HA 0.208 4.848 4.640 0.000 0.000 0.252 1268 D C -1.506 174.687 176.300 -0.177 0.000 1.166 1268 D CA -1.825 52.152 54.000 -0.038 0.000 0.879 1268 D CB 1.573 42.384 40.800 0.019 0.000 1.164 1268 D HN 0.180 nan 8.370 nan 0.000 0.462 1269 P HA -0.050 nan 4.420 nan 0.000 0.225 1269 P C 0.476 177.361 177.300 -0.691 0.000 1.148 1269 P CA 0.975 63.537 63.100 -0.896 0.000 0.779 1269 P CB 0.101 30.973 31.700 -1.380 0.000 0.780 1270 F N -0.523 119.371 119.950 -0.092 0.000 2.490 1270 F HA 0.123 4.649 4.527 -0.000 0.000 0.280 1270 F C 1.840 177.624 175.800 -0.026 0.000 1.030 1270 F CA 0.560 58.529 58.000 -0.052 0.000 1.367 1270 F CB -1.216 37.754 39.000 -0.049 0.000 1.131 1270 F HN -0.072 nan 8.300 nan 0.000 0.632 1271 N N 0.409 119.202 118.700 0.154 0.000 2.280 1271 N HA 0.036 4.776 4.740 0.000 0.000 0.192 1271 N C 0.441 175.983 175.510 0.053 0.000 1.109 1271 N CA 0.173 53.277 53.050 0.091 0.000 0.855 1271 N CB -0.103 38.432 38.487 0.079 0.000 0.974 1271 N HN 0.218 nan 8.380 nan 0.000 0.482 1272 R N -1.754 118.769 120.500 0.038 0.000 3.840 1272 R HA -0.189 4.151 4.340 0.000 0.000 0.464 1272 R C -0.604 175.715 176.300 0.033 0.000 0.986 1272 R CA 0.947 57.066 56.100 0.032 0.000 1.305 1272 R CB -2.020 28.298 30.300 0.030 0.000 1.950 1272 R HN 0.478 nan 8.270 nan 0.000 0.526 1273 Q N 1.208 121.028 119.800 0.033 0.000 2.454 1273 Q HA 0.122 4.462 4.340 0.000 0.000 0.247 1273 Q C 0.611 176.629 176.000 0.031 0.000 1.028 1273 Q CA 0.803 56.624 55.803 0.029 0.000 0.910 1273 Q CB 0.536 29.291 28.738 0.029 0.000 1.276 1273 Q HN 0.199 nan 8.270 nan 0.000 0.489 1274 T N -0.272 114.297 114.554 0.024 0.000 2.930 1274 T HA 0.394 4.744 4.350 0.000 0.000 0.306 1274 T C -0.500 174.215 174.700 0.025 0.000 1.045 1274 T CA -0.658 61.456 62.100 0.022 0.000 1.134 1274 T CB 0.516 69.392 68.868 0.014 0.000 0.961 1274 T HN 0.343 nan 8.240 nan 0.000 0.545 1275 L N 1.673 122.913 121.223 0.028 0.000 2.472 1275 L HA 0.743 5.083 4.340 0.000 0.000 0.260 1275 L C -0.483 176.401 176.870 0.023 0.000 0.963 1275 L CA -0.226 54.632 54.840 0.030 0.000 0.829 1275 L CB 2.508 44.593 42.059 0.044 0.000 1.348 1275 L HN 1.019 nan 8.230 nan 0.000 0.408 1276 T N 1.320 115.885 114.554 0.019 0.000 2.906 1276 T HA 0.290 4.640 4.350 0.000 0.000 0.295 1276 T C 0.616 175.325 174.700 0.015 0.000 1.061 1276 T CA 0.132 62.240 62.100 0.013 0.000 1.000 1276 T CB 1.560 70.433 68.868 0.007 0.000 1.103 1276 T HN 0.830 nan 8.240 nan 0.000 0.486 1277 E N 1.474 121.681 120.200 0.012 0.000 2.070 1277 E HA -0.176 4.174 4.350 0.000 0.000 0.197 1277 E C 1.891 178.497 176.600 0.010 0.000 1.004 1277 E CA 2.205 58.613 56.400 0.012 0.000 0.805 1277 E CB -0.201 29.504 29.700 0.008 0.000 0.744 1277 E HN 0.668 nan 8.360 nan 0.000 0.451 1278 S N -0.048 115.657 115.700 0.008 0.000 2.440 1278 S HA -0.186 4.284 4.470 0.000 0.000 0.240 1278 S C 1.854 176.459 174.600 0.008 0.000 1.014 1278 S CA 1.488 59.693 58.200 0.007 0.000 0.980 1278 S CB -0.371 62.832 63.200 0.005 0.000 0.775 1278 S HN 0.350 nan 8.310 nan 0.000 0.499 1279 M N 0.747 120.353 119.600 0.011 0.000 2.595 1279 M HA 0.301 4.781 4.480 0.000 0.000 0.248 1279 M C -0.059 176.249 176.300 0.013 0.000 1.119 1279 M CA 0.232 55.539 55.300 0.012 0.000 1.079 1279 M CB -0.279 32.330 32.600 0.014 0.000 1.472 1279 M HN 0.244 nan 8.290 nan 0.000 0.501 1280 L N 0.973 122.204 121.223 0.014 0.000 2.380 1280 L HA 0.175 4.515 4.340 0.000 0.000 0.273 1280 L C 0.098 176.974 176.870 0.010 0.000 1.138 1280 L CA -0.186 54.662 54.840 0.014 0.000 0.832 1280 L CB 0.353 42.421 42.059 0.015 0.000 1.124 1280 L HN -0.019 nan 8.230 nan 0.000 0.454 1281 E N 4.632 124.838 120.200 0.010 0.000 2.185 1281 E HA 0.407 4.758 4.350 0.000 0.000 0.261 1281 E C -2.545 174.058 176.600 0.004 0.000 0.879 1281 E CA -2.226 54.178 56.400 0.006 0.000 0.756 1281 E CB 1.645 31.349 29.700 0.006 0.000 1.152 1281 E HN 0.128 nan 8.360 nan 0.000 0.416 1282 P HA 0.023 nan 4.420 nan 0.000 0.269 1282 P C -0.799 176.498 177.300 -0.005 0.000 1.209 1282 P CA -0.200 62.898 63.100 -0.002 0.000 0.776 1282 P CB 0.664 32.361 31.700 -0.003 0.000 0.876 1283 V N 5.396 125.304 119.914 -0.010 0.000 2.220 1283 V HA 0.149 4.269 4.120 0.000 0.000 0.265 1283 V C -1.571 174.510 176.094 -0.023 0.000 1.078 1283 V CA -1.222 61.069 62.300 -0.014 0.000 0.872 1283 V CB 0.722 32.536 31.823 -0.015 0.000 1.121 1283 V HN 0.518 nan 8.190 nan 0.000 0.460 1284 P HA -0.114 nan 4.420 nan 0.000 0.216 1284 P C 1.355 178.641 177.300 -0.025 0.000 1.150 1284 P CA 1.105 64.193 63.100 -0.020 0.000 0.837 1284 P CB 0.504 32.197 31.700 -0.011 0.000 0.786 1285 E N -0.520 119.669 120.200 -0.019 0.000 2.058 1285 E HA -0.171 4.179 4.350 0.000 0.000 0.194 1285 E C 1.866 178.446 176.600 -0.034 0.000 0.997 1285 E CA 0.909 57.299 56.400 -0.016 0.000 0.801 1285 E CB -1.203 28.494 29.700 -0.005 0.000 0.746 1285 E HN 0.134 nan 8.360 nan 0.000 0.450 1286 L N 1.039 122.234 121.223 -0.048 0.000 2.156 1286 L HA -0.065 4.276 4.340 0.000 0.000 0.208 1286 L C 1.978 178.749 176.870 -0.166 0.000 1.095 1286 L CA 1.775 56.557 54.840 -0.097 0.000 0.770 1286 L CB -0.257 41.756 42.059 -0.076 0.000 0.914 1286 L HN -0.036 nan 8.230 nan 0.000 0.439 1287 K N -0.800 119.534 120.400 -0.110 0.000 2.057 1287 K HA -0.166 4.154 4.320 0.000 0.000 0.206 1287 K C 1.924 178.465 176.600 -0.098 0.000 1.050 1287 K CA 1.344 57.567 56.287 -0.107 0.000 0.935 1287 K CB -0.005 32.459 32.500 -0.061 0.000 0.715 1287 K HN 0.295 nan 8.250 nan 0.000 0.439 1288 E N 0.660 120.821 120.200 -0.065 0.000 2.150 1288 E HA -0.200 4.150 4.350 0.000 0.000 0.193 1288 E C 1.966 178.542 176.600 -0.039 0.000 0.985 1288 E CA 0.989 57.367 56.400 -0.038 0.000 0.814 1288 E CB 0.038 29.728 29.700 -0.016 0.000 0.752 1288 E HN 0.441 nan 8.360 nan 0.000 0.466 1289 Q N 0.177 119.931 119.800 -0.075 0.000 2.079 1289 Q HA -0.088 4.252 4.340 0.000 0.000 0.200 1289 Q C 2.254 178.160 176.000 -0.156 0.000 0.974 1289 Q CA 1.006 56.773 55.803 -0.060 0.000 0.840 1289 Q CB 0.042 28.746 28.738 -0.056 0.000 0.898 1289 Q HN 0.253 nan 8.270 nan 0.000 0.430 1290 I N 0.105 120.426 120.570 -0.415 0.000 2.286 1290 I HA -0.269 3.901 4.170 0.000 0.000 0.245 1290 I C 2.346 178.450 176.117 -0.022 0.000 1.104 1290 I CA 1.024 62.026 61.300 -0.496 0.000 1.397 1290 I CB -0.275 37.366 38.000 -0.598 0.000 1.072 1290 I HN 0.279 nan 8.210 nan 0.000 0.417 1291 Q N 0.763 120.546 119.800 -0.029 0.000 2.096 1291 Q HA -0.209 4.132 4.340 0.000 0.000 0.204 1291 Q C 2.470 178.512 176.000 0.069 0.000 0.982 1291 Q CA 1.847 57.669 55.803 0.031 0.000 0.850 1291 Q CB -0.270 28.470 28.738 0.002 0.000 0.901 1291 Q HN 0.582 nan 8.270 nan 0.000 0.422 1292 A N 0.240 123.106 122.820 0.077 0.000 1.877 1292 A HA -0.206 4.114 4.320 0.000 0.000 0.216 1292 A C 1.722 179.398 177.584 0.153 0.000 1.186 1292 A CA 1.259 53.352 52.037 0.094 0.000 0.620 1292 A CB -1.134 17.922 19.000 0.093 0.000 0.822 1292 A HN 0.670 nan 8.150 nan 0.000 0.443 1293 W N 0.332 121.668 121.300 0.061 0.000 2.350 1293 W HA -0.198 4.461 4.660 -0.000 0.000 0.289 1293 W C 2.065 178.638 176.519 0.089 0.000 1.215 1293 W CA 2.216 59.637 57.345 0.128 0.000 1.236 1293 W CB -0.174 29.478 29.460 0.320 0.000 1.130 1293 W HN 0.307 nan 8.180 nan 0.000 0.541 1294 M N -0.244 119.451 119.600 0.157 0.000 2.123 1294 M HA -0.111 4.369 4.480 0.000 0.000 0.263 1294 M C 2.247 178.473 176.300 -0.124 0.000 1.069 1294 M CA 1.637 56.911 55.300 -0.044 0.000 1.133 1294 M CB -0.636 32.033 32.600 0.114 0.000 1.356 1294 M HN -0.180 nan 8.290 nan 0.000 0.415 1295 R N 0.099 120.571 120.500 -0.045 0.000 2.152 1295 R HA -0.141 4.200 4.340 0.000 0.000 0.232 1295 R C 2.135 178.384 176.300 -0.084 0.000 1.117 1295 R CA 0.967 57.036 56.100 -0.050 0.000 0.981 1295 R CB -0.263 30.027 30.300 -0.016 0.000 0.870 1295 R HN 0.391 nan 8.270 nan 0.000 0.451 1296 E N 0.918 121.047 120.200 -0.119 0.000 2.216 1296 E HA -0.144 4.207 4.350 0.000 0.000 0.192 1296 E C 1.177 177.653 176.600 -0.207 0.000 0.988 1296 E CA 1.006 57.324 56.400 -0.135 0.000 0.834 1296 E CB 0.341 29.974 29.700 -0.111 0.000 0.772 1296 E HN -0.023 nan 8.360 nan 0.000 0.479 1297 K N 0.861 121.067 120.400 -0.324 0.000 2.031 1297 K HA -0.048 4.272 4.320 0.000 0.000 0.205 1297 K C 2.214 178.701 176.600 -0.189 0.000 1.049 1297 K CA 1.206 57.293 56.287 -0.333 0.000 0.939 1297 K CB -0.304 31.887 32.500 -0.514 0.000 0.717 1297 K HN 0.139 nan 8.250 nan 0.000 0.438 1298 Q N 0.514 120.224 119.800 -0.150 0.000 2.234 1298 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 1298 Q C -0.157 175.798 176.000 -0.074 0.000 0.980 1298 Q CA 0.893 56.641 55.803 -0.092 0.000 0.869 1298 Q CB -0.125 28.572 28.738 -0.068 0.000 0.912 1298 Q HN 0.163 nan 8.270 nan 0.000 0.436 1299 N N 1.220 119.871 118.700 -0.082 0.000 3.034 1299 N HA 0.092 4.832 4.740 0.000 0.000 0.265 1299 N C -1.081 174.390 175.510 -0.065 0.000 1.166 1299 N CA 0.017 53.030 53.050 -0.062 0.000 1.081 1299 N CB 0.760 39.215 38.487 -0.052 0.000 1.378 1299 N HN 0.162 nan 8.380 nan 0.000 0.520 1300 S N 0.000 115.665 115.700 -0.059 0.000 2.498 1300 S HA 0.000 4.470 4.470 0.000 0.000 0.327 1300 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 1300 S CB 0.000 63.160 63.200 -0.067 0.000 0.593 1300 S HN 0.000 nan 8.310 nan 0.000 0.517