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 3fx0_1_B DATA FIRST_RESID 1263 DATA SEQUENCE LKQQLQQAEE ALVAKQEVID KLKEEAEQHK IVMETVPVLK AQADIYKADF DATA SEQUENCE QAERQAREKL AEKKELLQEQ L 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 1263 L HA 0.000 nan 4.340 nan 0.000 0.000 1263 L C 0.000 176.870 176.870 -0.000 0.000 0.000 1263 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 1263 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 1264 K N 0.748 121.148 120.400 -0.000 0.000 2.699 1264 K HA 0.220 4.540 4.320 -0.000 0.000 0.210 1264 K C 0.632 177.231 176.600 -0.000 0.000 1.076 1264 K CA -0.135 56.152 56.287 -0.000 0.000 1.109 1264 K CB 0.544 33.044 32.500 -0.000 0.000 0.862 1264 K HN 0.042 nan 8.250 nan 0.000 0.470 1265 Q N 0.469 120.269 119.800 -0.000 0.000 2.212 1265 Q HA 0.104 4.444 4.340 -0.000 0.000 0.213 1265 Q C 0.090 176.090 176.000 -0.000 0.000 0.874 1265 Q CA 0.326 56.129 55.803 -0.000 0.000 0.965 1265 Q CB 1.252 29.990 28.738 -0.000 0.000 1.074 1265 Q HN 0.390 nan 8.270 nan 0.000 0.473 1266 Q N -1.482 118.318 119.800 -0.000 0.000 2.445 1266 Q HA 0.142 4.482 4.340 -0.000 0.000 0.257 1266 Q C 0.930 176.929 176.000 -0.001 0.000 0.806 1266 Q CA 0.013 55.816 55.803 -0.000 0.000 0.987 1266 Q CB 0.468 29.206 28.738 -0.000 0.000 1.248 1266 Q HN 0.117 nan 8.270 nan 0.000 0.542 1267 L N 0.897 122.120 121.223 -0.001 0.000 2.591 1267 L HA 0.126 4.466 4.340 -0.000 0.000 0.228 1267 L C 1.346 178.216 176.870 -0.001 0.000 1.133 1267 L CA 0.951 55.791 54.840 -0.001 0.000 0.880 1267 L CB 0.437 42.496 42.059 -0.001 0.000 1.033 1267 L HN 0.139 nan 8.230 nan 0.000 0.450 1268 Q N -2.145 117.654 119.800 -0.001 0.000 2.280 1268 Q HA 0.067 4.407 4.340 -0.000 0.000 0.244 1268 Q C 1.674 177.674 176.000 -0.001 0.000 0.847 1268 Q CA 0.580 56.383 55.803 -0.001 0.000 0.945 1268 Q CB 0.247 28.985 28.738 -0.001 0.000 1.115 1268 Q HN 0.344 nan 8.270 nan 0.000 0.513 1269 Q N -0.728 119.071 119.800 -0.001 0.000 2.200 1269 Q HA 0.253 4.593 4.340 -0.000 0.000 0.197 1269 Q C 1.695 177.694 176.000 -0.001 0.000 0.953 1269 Q CA 1.256 57.059 55.803 -0.001 0.000 0.851 1269 Q CB 0.089 28.827 28.738 -0.001 0.000 0.938 1269 Q HN 0.423 nan 8.270 nan 0.000 0.488 1270 A N 0.944 123.764 122.820 -0.001 0.000 1.968 1270 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 1270 A C 1.917 179.500 177.584 -0.001 0.000 1.169 1270 A CA 1.570 53.606 52.037 -0.001 0.000 0.638 1270 A CB -0.247 18.752 19.000 -0.001 0.000 0.812 1270 A HN 0.245 nan 8.150 nan 0.000 0.446 1271 E N 0.728 120.927 120.200 -0.001 0.000 2.268 1271 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 1271 E C 1.634 178.233 176.600 -0.001 0.000 0.995 1271 E CA 1.555 57.954 56.400 -0.001 0.000 0.836 1271 E CB -0.216 29.483 29.700 -0.001 0.000 0.763 1271 E HN 0.724 nan 8.360 nan 0.000 0.491 1272 E N -1.100 119.099 120.200 -0.001 0.000 2.400 1272 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 1272 E C 1.473 178.072 176.600 -0.001 0.000 1.012 1272 E CA 0.531 56.931 56.400 -0.001 0.000 0.875 1272 E CB 0.336 30.035 29.700 -0.001 0.000 0.859 1272 E HN 0.318 nan 8.360 nan 0.000 0.498 1273 A N 0.720 123.540 122.820 -0.001 0.000 2.115 1273 A HA 0.049 4.369 4.320 -0.000 0.000 0.211 1273 A C 1.863 179.446 177.584 -0.002 0.000 1.169 1273 A CA 0.038 52.074 52.037 -0.001 0.000 0.787 1273 A CB 0.076 19.076 19.000 -0.001 0.000 0.858 1273 A HN 0.170 nan 8.150 nan 0.000 0.474 1274 L N -0.881 120.341 121.223 -0.002 0.000 2.554 1274 L HA 0.200 4.540 4.340 -0.000 0.000 0.226 1274 L C 1.666 178.535 176.870 -0.002 0.000 1.137 1274 L CA 1.193 56.032 54.840 -0.002 0.000 0.863 1274 L CB 0.425 42.483 42.059 -0.002 0.000 0.985 1274 L HN 0.135 nan 8.230 nan 0.000 0.451 1275 V N -1.272 118.641 119.914 -0.002 0.000 3.645 1275 V HA 0.340 4.460 4.120 -0.000 0.000 0.275 1275 V C 1.985 178.077 176.094 -0.003 0.000 1.356 1275 V CA 0.868 63.166 62.300 -0.003 0.000 1.051 1275 V CB 0.617 32.438 31.823 -0.003 0.000 0.828 1275 V HN 0.390 nan 8.190 nan 0.000 0.441 1276 A N -0.746 122.072 122.820 -0.003 0.000 2.218 1276 A HA 0.191 4.511 4.320 -0.000 0.000 0.209 1276 A C 1.960 179.542 177.584 -0.003 0.000 1.168 1276 A CA 0.472 52.508 52.037 -0.003 0.000 0.804 1276 A CB -0.080 18.919 19.000 -0.002 0.000 0.834 1276 A HN 0.342 nan 8.150 nan 0.000 0.482 1277 K N -0.929 119.469 120.400 -0.003 0.000 2.335 1277 K HA 0.073 4.393 4.320 -0.000 0.000 0.195 1277 K C 1.711 178.308 176.600 -0.005 0.000 1.058 1277 K CA 0.693 56.977 56.287 -0.004 0.000 0.988 1277 K CB 0.101 32.599 32.500 -0.003 0.000 0.880 1277 K HN 0.467 nan 8.250 nan 0.000 0.513 1278 Q N 1.604 121.401 119.800 -0.005 0.000 2.488 1278 Q HA -0.040 4.300 4.340 -0.000 0.000 0.211 1278 Q C 0.920 176.916 176.000 -0.007 0.000 0.967 1278 Q CA 1.191 56.990 55.803 -0.006 0.000 0.926 1278 Q CB 0.227 28.962 28.738 -0.005 0.000 0.992 1278 Q HN 0.271 nan 8.270 nan 0.000 0.506 1279 E N -1.666 118.530 120.200 -0.007 0.000 2.447 1279 E HA 0.020 4.370 4.350 -0.000 0.000 0.195 1279 E C 0.912 177.507 176.600 -0.009 0.000 1.028 1279 E CA 0.445 56.841 56.400 -0.008 0.000 0.876 1279 E CB 0.699 30.395 29.700 -0.006 0.000 0.885 1279 E HN 0.170 nan 8.360 nan 0.000 0.500 1280 V N 1.284 121.193 119.914 -0.009 0.000 3.523 1280 V HA 0.000 4.120 4.120 -0.000 0.000 0.255 1280 V C 1.829 177.915 176.094 -0.013 0.000 1.226 1280 V CA 0.477 62.771 62.300 -0.010 0.000 1.092 1280 V CB 0.051 31.870 31.823 -0.006 0.000 0.817 1280 V HN 0.299 nan 8.190 nan 0.000 0.458 1281 I N -2.872 117.690 120.570 -0.012 0.000 3.684 1281 I HA 0.230 4.400 4.170 -0.000 0.000 0.304 1281 I C 1.221 177.327 176.117 -0.018 0.000 1.278 1281 I CA 0.852 62.144 61.300 -0.014 0.000 1.272 1281 I CB -0.129 37.865 38.000 -0.010 0.000 1.029 1281 I HN 0.106 nan 8.210 nan 0.000 0.458 1282 D N 1.174 121.563 120.400 -0.018 0.000 2.514 1282 D HA -0.012 4.628 4.640 -0.000 0.000 0.249 1282 D C 1.964 178.248 176.300 -0.026 0.000 1.036 1282 D CA 0.400 54.388 54.000 -0.020 0.000 0.911 1282 D CB 0.410 41.201 40.800 -0.015 0.000 1.145 1282 D HN 0.024 nan 8.370 nan 0.000 0.495 1283 K N 0.772 121.158 120.400 -0.023 0.000 1.991 1283 K HA 0.002 4.322 4.320 -0.000 0.000 0.212 1283 K C 1.703 178.277 176.600 -0.044 0.000 1.049 1283 K CA 1.296 57.567 56.287 -0.027 0.000 0.932 1283 K CB -0.480 32.009 32.500 -0.018 0.000 0.717 1283 K HN 0.107 nan 8.250 nan 0.000 0.441 1284 L N 0.720 121.917 121.223 -0.043 0.000 2.395 1284 L HA -0.009 4.331 4.340 -0.000 0.000 0.218 1284 L C 2.473 179.298 176.870 -0.075 0.000 1.130 1284 L CA 0.571 55.372 54.840 -0.064 0.000 0.826 1284 L CB -0.365 41.670 42.059 -0.041 0.000 0.941 1284 L HN 0.279 nan 8.230 nan 0.000 0.451 1285 K N 1.131 121.499 120.400 -0.053 0.000 1.965 1285 K HA -0.212 4.108 4.320 -0.000 0.000 0.214 1285 K C 1.728 178.292 176.600 -0.061 0.000 1.046 1285 K CA 1.862 58.120 56.287 -0.047 0.000 0.944 1285 K CB -0.048 32.433 32.500 -0.032 0.000 0.726 1285 K HN 0.317 nan 8.250 nan 0.000 0.441 1286 E N 0.336 120.502 120.200 -0.057 0.000 2.152 1286 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 1286 E C 1.566 178.110 176.600 -0.093 0.000 0.983 1286 E CA 0.541 56.907 56.400 -0.058 0.000 0.818 1286 E CB 0.062 29.738 29.700 -0.040 0.000 0.758 1286 E HN 0.424 nan 8.360 nan 0.000 0.467 1287 E N 0.035 120.160 120.200 -0.125 0.000 2.505 1287 E HA -0.035 4.315 4.350 -0.000 0.000 0.197 1287 E C 0.999 177.343 176.600 -0.427 0.000 1.111 1287 E CA 0.171 56.444 56.400 -0.212 0.000 0.887 1287 E CB 0.178 29.773 29.700 -0.174 0.000 0.913 1287 E HN 0.209 nan 8.360 nan 0.000 0.517 1288 A N 0.076 122.732 122.820 -0.273 0.000 2.138 1288 A HA 0.101 4.421 4.320 -0.000 0.000 0.203 1288 A C 1.609 179.130 177.584 -0.106 0.000 1.286 1288 A CA -0.213 51.673 52.037 -0.251 0.000 0.929 1288 A CB 0.373 19.298 19.000 -0.126 0.000 0.975 1288 A HN 0.055 nan 8.150 nan 0.000 0.480 1289 E N 0.303 120.457 120.200 -0.077 0.000 2.502 1289 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 1289 E C 1.518 178.112 176.600 -0.009 0.000 1.062 1289 E CA 0.447 56.831 56.400 -0.027 0.000 0.867 1289 E CB 0.122 29.807 29.700 -0.024 0.000 0.888 1289 E HN 0.737 nan 8.360 nan 0.000 0.510 1290 Q N -0.797 118.986 119.800 -0.028 0.000 2.107 1290 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 1290 Q C 1.657 177.733 176.000 0.127 0.000 0.964 1290 Q CA 0.466 56.286 55.803 0.030 0.000 0.833 1290 Q CB 0.008 28.756 28.738 0.017 0.000 0.910 1290 Q HN 0.537 nan 8.270 nan 0.000 0.465 1291 H N 0.269 119.339 119.070 0.000 0.000 2.518 1291 H HA -0.103 4.453 4.556 -0.000 0.000 0.292 1291 H C 1.990 177.318 175.328 0.000 0.000 1.068 1291 H CA 0.725 56.773 56.048 0.000 0.000 1.275 1291 H CB 0.284 30.047 29.762 0.000 0.000 1.375 1291 H HN 0.096 nan 8.280 nan 0.000 0.563 1292 K N 1.813 122.284 120.400 0.118 0.000 2.029 1292 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 1292 K C 2.217 178.844 176.600 0.045 0.000 1.042 1292 K CA 1.006 57.331 56.287 0.063 0.000 0.949 1292 K CB -0.038 32.485 32.500 0.038 0.000 0.740 1292 K HN 0.353 nan 8.250 nan 0.000 0.442 1293 I N -0.701 119.893 120.570 0.040 0.000 2.761 1293 I HA -0.160 4.010 4.170 -0.000 0.000 0.266 1293 I C 1.381 177.514 176.117 0.027 0.000 1.239 1293 I CA 0.881 62.198 61.300 0.029 0.000 1.451 1293 I CB -0.026 37.989 38.000 0.025 0.000 1.096 1293 I HN -0.060 nan 8.210 nan 0.000 0.465 1294 V N 1.236 121.171 119.914 0.034 0.000 2.575 1294 V HA -0.012 4.108 4.120 -0.000 0.000 0.242 1294 V C 2.242 178.343 176.094 0.011 0.000 1.045 1294 V CA 1.405 63.718 62.300 0.021 0.000 1.065 1294 V CB -0.137 31.698 31.823 0.019 0.000 0.717 1294 V HN 0.400 nan 8.190 nan 0.000 0.467 1295 M N -0.314 119.295 119.600 0.014 0.000 2.682 1295 M HA 0.039 4.519 4.480 -0.000 0.000 0.235 1295 M C 1.146 177.450 176.300 0.007 0.000 1.114 1295 M CA 1.039 56.342 55.300 0.006 0.000 1.053 1295 M CB -0.194 32.412 32.600 0.008 0.000 1.599 1295 M HN 0.337 nan 8.290 nan 0.000 0.520 1296 E N -0.137 120.069 120.200 0.010 0.000 2.498 1296 E HA 0.029 4.379 4.350 -0.000 0.000 0.203 1296 E C 1.235 177.839 176.600 0.005 0.000 1.013 1296 E CA 0.420 56.824 56.400 0.008 0.000 0.927 1296 E CB 0.532 30.238 29.700 0.010 0.000 1.012 1296 E HN 0.476 nan 8.360 nan 0.000 0.482 1297 T N -3.080 111.477 114.554 0.005 0.000 3.044 1297 T HA 0.156 4.506 4.350 -0.000 0.000 0.260 1297 T C 1.647 176.349 174.700 0.002 0.000 1.019 1297 T CA -0.163 61.940 62.100 0.005 0.000 0.921 1297 T CB 0.341 69.213 68.868 0.008 0.000 1.053 1297 T HN -0.128 nan 8.240 nan 0.000 0.533 1298 V N 2.968 122.882 119.914 0.000 0.000 2.346 1298 V HA 0.047 4.167 4.120 -0.000 0.000 0.244 1298 V C 0.105 176.197 176.094 -0.004 0.000 1.037 1298 V CA 1.157 63.456 62.300 -0.002 0.000 1.029 1298 V CB -0.749 31.072 31.823 -0.003 0.000 0.663 1298 V HN 0.399 nan 8.190 nan 0.000 0.454 1299 P HA -0.121 nan 4.420 nan 0.000 0.217 1299 P C 1.969 179.262 177.300 -0.012 0.000 1.150 1299 P CA 1.847 64.943 63.100 -0.007 0.000 0.832 1299 P CB -0.091 31.605 31.700 -0.006 0.000 0.787 1300 V N -1.263 118.644 119.914 -0.011 0.000 2.488 1300 V HA -0.084 4.036 4.120 -0.000 0.000 0.246 1300 V C 2.225 178.309 176.094 -0.017 0.000 1.046 1300 V CA 1.162 63.452 62.300 -0.017 0.000 1.053 1300 V CB -1.468 30.349 31.823 -0.011 0.000 0.679 1300 V HN -0.119 nan 8.190 nan 0.000 0.458 1301 L N 0.313 121.533 121.223 -0.006 0.000 2.362 1301 L HA 0.031 4.371 4.340 -0.000 0.000 0.219 1301 L C 2.415 179.284 176.870 -0.000 0.000 1.134 1301 L CA 1.741 56.583 54.840 0.004 0.000 0.807 1301 L CB -0.810 41.254 42.059 0.009 0.000 0.927 1301 L HN 0.368 nan 8.230 nan 0.000 0.447 1302 K N -1.558 118.836 120.400 -0.010 0.000 2.128 1302 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 1302 K C 2.066 178.649 176.600 -0.029 0.000 1.050 1302 K CA 0.856 57.136 56.287 -0.012 0.000 0.966 1302 K CB -0.143 32.351 32.500 -0.010 0.000 0.759 1302 K HN 0.261 nan 8.250 nan 0.000 0.454 1303 A N 1.619 124.414 122.820 -0.042 0.000 1.978 1303 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 1303 A C 2.050 179.557 177.584 -0.129 0.000 1.170 1303 A CA 1.337 53.333 52.037 -0.068 0.000 0.636 1303 A CB -0.268 18.695 19.000 -0.062 0.000 0.810 1303 A HN 0.208 nan 8.150 nan 0.000 0.448 1304 Q N -0.701 119.018 119.800 -0.135 0.000 2.049 1304 Q HA -0.038 4.302 4.340 -0.000 0.000 0.198 1304 Q C 2.525 178.395 176.000 -0.218 0.000 0.971 1304 Q CA 1.473 57.114 55.803 -0.271 0.000 0.833 1304 Q CB -0.709 27.974 28.738 -0.092 0.000 0.896 1304 Q HN 0.635 nan 8.270 nan 0.000 0.434 1305 A N 1.695 124.507 122.820 -0.014 0.000 1.908 1305 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 1305 A C 1.765 179.366 177.584 0.029 0.000 1.181 1305 A CA 1.910 53.988 52.037 0.067 0.000 0.627 1305 A CB -0.467 18.559 19.000 0.042 0.000 0.818 1305 A HN 0.232 nan 8.150 nan 0.000 0.445 1306 D N -0.015 120.370 120.400 -0.025 0.000 2.084 1306 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 1306 D C 1.913 178.196 176.300 -0.027 0.000 0.990 1306 D CA 1.813 55.803 54.000 -0.017 0.000 0.826 1306 D CB -0.469 40.314 40.800 -0.028 0.000 0.971 1306 D HN 0.646 nan 8.370 nan 0.000 0.453 1307 I N -1.913 118.585 120.570 -0.121 0.000 2.394 1307 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 1307 I C 2.140 178.235 176.117 -0.038 0.000 1.136 1307 I CA 1.285 62.509 61.300 -0.127 0.000 1.425 1307 I CB -0.921 36.944 38.000 -0.226 0.000 1.079 1307 I HN 0.027 nan 8.210 nan 0.000 0.425 1308 Y N 1.104 121.426 120.300 0.036 0.000 2.263 1308 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 1308 Y C 2.689 178.641 175.900 0.087 0.000 1.130 1308 Y CA 1.094 59.223 58.100 0.047 0.000 1.179 1308 Y CB -0.284 38.182 38.460 0.010 0.000 0.998 1308 Y HN 0.164 nan 8.280 nan 0.000 0.532 1309 K N 1.071 121.602 120.400 0.218 0.000 2.057 1309 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 1309 K C 2.156 178.916 176.600 0.268 0.000 1.049 1309 K CA 1.305 57.711 56.287 0.198 0.000 0.931 1309 K CB -0.273 32.296 32.500 0.115 0.000 0.714 1309 K HN 0.273 nan 8.250 nan 0.000 0.440 1310 A N 1.450 124.369 122.820 0.166 0.000 1.897 1310 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 1310 A C 1.696 179.355 177.584 0.125 0.000 1.181 1310 A CA 1.768 53.876 52.037 0.119 0.000 0.620 1310 A CB -0.460 18.576 19.000 0.059 0.000 0.821 1310 A HN 0.367 nan 8.150 nan 0.000 0.443 1311 D N -0.969 119.527 120.400 0.160 0.000 2.117 1311 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 1311 D C 1.588 177.988 176.300 0.166 0.000 0.987 1311 D CA 1.322 55.412 54.000 0.151 0.000 0.829 1311 D CB -0.414 40.507 40.800 0.202 0.000 0.961 1311 D HN 0.494 nan 8.370 nan 0.000 0.460 1312 F N 1.533 121.524 119.950 0.068 0.000 2.102 1312 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 1312 F C 2.195 178.013 175.800 0.030 0.000 1.105 1312 F CA 1.464 59.491 58.000 0.045 0.000 1.239 1312 F CB -0.360 38.668 39.000 0.047 0.000 0.991 1312 F HN -0.116 nan 8.300 nan 0.000 0.474 1313 Q N 0.178 119.894 119.800 -0.140 0.000 2.291 1313 Q HA -0.108 4.232 4.340 -0.000 0.000 0.206 1313 Q C 2.294 178.170 176.000 -0.205 0.000 0.976 1313 Q CA 1.172 56.804 55.803 -0.285 0.000 0.875 1313 Q CB -0.382 28.336 28.738 -0.034 0.000 0.927 1313 Q HN 0.582 nan 8.270 nan 0.000 0.450 1314 A N 0.265 123.022 122.820 -0.104 0.000 2.067 1314 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 1314 A C 1.737 179.265 177.584 -0.095 0.000 1.156 1314 A CA 1.126 53.121 52.037 -0.070 0.000 0.683 1314 A CB 0.009 18.998 19.000 -0.018 0.000 0.808 1314 A HN 0.157 nan 8.150 nan 0.000 0.455 1315 E N -0.716 119.400 120.200 -0.139 0.000 2.276 1315 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 1315 E C 2.039 178.516 176.600 -0.204 0.000 0.983 1315 E CA 0.464 56.787 56.400 -0.127 0.000 0.861 1315 E CB -0.013 29.643 29.700 -0.073 0.000 0.817 1315 E HN 0.493 nan 8.360 nan 0.000 0.485 1316 R N 0.554 120.831 120.500 -0.372 0.000 2.061 1316 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 1316 R C 2.255 178.439 176.300 -0.192 0.000 1.140 1316 R CA 1.954 57.834 56.100 -0.368 0.000 0.940 1316 R CB -0.285 29.695 30.300 -0.533 0.000 0.839 1316 R HN 0.152 nan 8.270 nan 0.000 0.429 1317 Q N -0.634 119.068 119.800 -0.164 0.000 2.369 1317 Q HA -0.009 4.331 4.340 -0.000 0.000 0.206 1317 Q C 0.426 176.382 176.000 -0.072 0.000 0.963 1317 Q CA 1.186 56.931 55.803 -0.097 0.000 0.894 1317 Q CB 0.104 28.795 28.738 -0.079 0.000 0.965 1317 Q HN 0.426 nan 8.270 nan 0.000 0.475 1318 A N 0.395 123.169 122.820 -0.077 0.000 2.476 1318 A HA 0.157 4.477 4.320 -0.000 0.000 0.263 1318 A C 1.289 178.846 177.584 -0.045 0.000 1.342 1318 A CA -0.237 51.769 52.037 -0.051 0.000 0.926 1318 A CB -0.001 18.974 19.000 -0.043 0.000 1.019 1318 A HN 0.303 nan 8.150 nan 0.000 0.515 1319 R N -1.314 119.155 120.500 -0.051 0.000 2.676 1319 R HA 0.110 4.450 4.340 -0.000 0.000 0.241 1319 R C 0.522 176.801 176.300 -0.036 0.000 0.964 1319 R CA 0.374 56.450 56.100 -0.040 0.000 1.054 1319 R CB 0.414 30.687 30.300 -0.046 0.000 1.603 1319 R HN 0.482 nan 8.270 nan 0.000 0.577 1320 E N 0.443 120.617 120.200 -0.043 0.000 2.489 1320 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 1320 E C 1.154 177.738 176.600 -0.027 0.000 1.057 1320 E CA 0.421 56.800 56.400 -0.034 0.000 0.866 1320 E CB 0.557 30.232 29.700 -0.041 0.000 0.916 1320 E HN 0.091 nan 8.360 nan 0.000 0.500 1321 K N 0.542 120.925 120.400 -0.027 0.000 2.373 1321 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 1321 K C 0.997 177.587 176.600 -0.017 0.000 1.054 1321 K CA 0.033 56.307 56.287 -0.021 0.000 1.065 1321 K CB 0.625 33.112 32.500 -0.022 0.000 0.886 1321 K HN 0.032 nan 8.250 nan 0.000 0.546 1322 L N 0.273 121.485 121.223 -0.018 0.000 3.014 1322 L HA 0.405 4.745 4.340 -0.000 0.000 0.263 1322 L C 0.588 177.451 176.870 -0.013 0.000 1.207 1322 L CA 0.142 54.974 54.840 -0.014 0.000 1.017 1322 L CB 1.156 43.207 42.059 -0.014 0.000 1.360 1322 L HN 0.130 nan 8.230 nan 0.000 0.560 1323 A N -1.735 121.077 122.820 -0.013 0.000 2.419 1323 A HA 0.297 4.617 4.320 -0.000 0.000 0.233 1323 A C 1.694 179.273 177.584 -0.009 0.000 1.217 1323 A CA -0.049 51.981 52.037 -0.011 0.000 0.944 1323 A CB 0.155 19.147 19.000 -0.013 0.000 1.025 1323 A HN 0.264 nan 8.150 nan 0.000 0.524 1324 E N 0.649 120.843 120.200 -0.010 0.000 2.162 1324 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 1324 E C 0.365 176.961 176.600 -0.007 0.000 0.953 1324 E CA 0.695 57.090 56.400 -0.008 0.000 0.849 1324 E CB -0.059 29.636 29.700 -0.009 0.000 0.810 1324 E HN 0.472 nan 8.360 nan 0.000 0.470 1325 K N 0.783 121.179 120.400 -0.008 0.000 2.827 1325 K HA 0.133 4.453 4.320 -0.000 0.000 0.222 1325 K C 1.064 177.661 176.600 -0.006 0.000 1.114 1325 K CA 0.070 56.353 56.287 -0.006 0.000 1.206 1325 K CB 0.613 33.109 32.500 -0.007 0.000 1.035 1325 K HN -0.177 nan 8.250 nan 0.000 0.464 1326 K N 0.026 120.422 120.400 -0.005 0.000 2.929 1326 K HA -0.041 4.279 4.320 -0.000 0.000 0.188 1326 K C 1.338 177.936 176.600 -0.004 0.000 1.654 1326 K CA 0.462 56.746 56.287 -0.005 0.000 1.349 1326 K CB 0.453 32.950 32.500 -0.005 0.000 1.879 1326 K HN 0.177 nan 8.250 nan 0.000 0.626 1327 E N 1.465 121.662 120.200 -0.004 0.000 2.204 1327 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 1327 E C 1.832 178.430 176.600 -0.003 0.000 0.989 1327 E CA 0.820 57.218 56.400 -0.003 0.000 0.824 1327 E CB 0.096 29.794 29.700 -0.004 0.000 0.756 1327 E HN 0.137 nan 8.360 nan 0.000 0.477 1328 L N 1.000 122.221 121.223 -0.003 0.000 2.027 1328 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 1328 L C 2.287 179.156 176.870 -0.003 0.000 1.074 1328 L CA 1.373 56.212 54.840 -0.003 0.000 0.745 1328 L CB -0.297 41.760 42.059 -0.004 0.000 0.898 1328 L HN 0.176 nan 8.230 nan 0.000 0.433 1329 L N -0.767 120.455 121.223 -0.003 0.000 2.456 1329 L HA -0.151 4.189 4.340 -0.000 0.000 0.224 1329 L C 1.974 178.842 176.870 -0.002 0.000 1.148 1329 L CA 0.773 55.611 54.840 -0.002 0.000 0.825 1329 L CB -0.548 41.509 42.059 -0.002 0.000 0.937 1329 L HN 0.486 nan 8.230 nan 0.000 0.450 1330 Q N -0.372 119.427 119.800 -0.002 0.000 2.320 1330 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 1330 Q C 1.017 177.016 176.000 -0.001 0.000 0.910 1330 Q CA 0.187 55.989 55.803 -0.002 0.000 0.946 1330 Q CB 0.485 29.223 28.738 -0.002 0.000 1.062 1330 Q HN 0.558 nan 8.270 nan 0.000 0.503 1331 E N -0.219 119.980 120.200 -0.002 0.000 2.447 1331 E HA 0.043 4.393 4.350 -0.000 0.000 0.204 1331 E C -0.027 176.572 176.600 -0.001 0.000 0.977 1331 E CA 0.226 56.625 56.400 -0.001 0.000 0.950 1331 E CB 0.717 30.416 29.700 -0.002 0.000 0.975 1331 E HN 0.155 nan 8.360 nan 0.000 0.496 1332 Q N 1.218 121.017 119.800 -0.001 0.000 3.075 1332 Q HA 0.387 4.727 4.340 -0.000 0.000 0.318 1332 Q C -1.334 174.665 176.000 -0.001 0.000 0.907 1332 Q CA -0.161 55.641 55.803 -0.001 0.000 0.882 1332 Q CB 1.119 29.856 28.738 -0.001 0.000 1.386 1332 Q HN 0.009 nan 8.270 nan 0.000 0.408 1333 L N 0.000 121.222 121.223 -0.001 0.000 0.000 1333 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 1333 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 1333 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 1333 L HN 0.000 nan 8.230 nan 0.000 0.000