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 1mfg_1_A DATA FIRST_RESID 1277 DATA SEQUENCE GSMEIRVRVE KDPELGFSIS GGVGGRGNPF RPDDDGIFVT RVQPEGPASK DATA SEQUENCE LLQPGDKIIQ ANGYSFINIE HGQAVSLLKT FQNTVELIIV REVSS 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 1277 G HA2 0.000 nan 3.960 nan 0.000 0.244 1277 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1277 G C 0.000 174.901 174.900 0.002 0.000 0.946 1277 G CA 0.000 45.103 45.100 0.005 0.000 0.502 1278 S N -0.437 115.263 115.700 0.000 0.000 2.600 1278 S HA 0.829 5.297 4.470 -0.003 0.000 0.300 1278 S C -0.118 174.474 174.600 -0.013 0.000 1.087 1278 S CA -0.671 57.526 58.200 -0.005 0.000 0.965 1278 S CB 1.521 64.722 63.200 0.000 0.000 1.089 1278 S HN 0.915 nan 8.310 nan 0.000 0.496 1279 M N 0.360 119.947 119.600 -0.022 0.000 2.326 1279 M HA 0.623 5.102 4.480 -0.003 0.000 0.292 1279 M C -1.396 174.881 176.300 -0.037 0.000 1.081 1279 M CA -0.579 54.704 55.300 -0.027 0.000 0.919 1279 M CB 1.880 34.463 32.600 -0.029 0.000 1.634 1279 M HN 0.354 nan 8.290 nan 0.000 0.451 1280 E N 3.664 123.842 120.200 -0.036 0.000 2.174 1280 E HA 0.695 5.043 4.350 -0.003 0.000 0.282 1280 E C -1.230 175.341 176.600 -0.048 0.000 0.992 1280 E CA -0.471 55.903 56.400 -0.044 0.000 0.803 1280 E CB 2.131 31.808 29.700 -0.038 0.000 1.090 1280 E HN 0.623 nan 8.360 nan 0.000 0.396 1281 I N 2.361 122.894 120.570 -0.061 0.000 2.619 1281 I HA 0.365 4.534 4.170 -0.003 0.000 0.292 1281 I C -0.283 175.791 176.117 -0.072 0.000 1.100 1281 I CA -0.873 60.389 61.300 -0.063 0.000 1.043 1281 I CB 2.180 40.138 38.000 -0.069 0.000 1.239 1281 I HN 0.275 nan 8.210 nan 0.000 0.420 1282 R N 4.885 125.346 120.500 -0.064 0.000 2.254 1282 R HA 0.713 5.052 4.340 -0.003 0.000 0.318 1282 R C -1.597 174.661 176.300 -0.070 0.000 1.031 1282 R CA -0.363 55.696 56.100 -0.068 0.000 0.905 1282 R CB 1.285 31.551 30.300 -0.057 0.000 1.050 1282 R HN 0.503 nan 8.270 nan 0.000 0.456 1283 V N 5.199 125.065 119.914 -0.080 0.000 2.577 1283 V HA 0.408 4.527 4.120 -0.003 0.000 0.303 1283 V C -0.334 175.721 176.094 -0.065 0.000 1.042 1283 V CA -0.884 61.370 62.300 -0.077 0.000 0.872 1283 V CB 1.682 33.442 31.823 -0.104 0.000 0.998 1283 V HN 0.734 nan 8.190 nan 0.000 0.423 1284 R N 3.294 123.766 120.500 -0.047 0.000 2.294 1284 R HA 0.750 5.088 4.340 -0.003 0.000 0.319 1284 R C -1.582 174.711 176.300 -0.011 0.000 0.984 1284 R CA -0.293 55.786 56.100 -0.034 0.000 0.861 1284 R CB 1.551 31.832 30.300 -0.032 0.000 1.104 1284 R HN 0.565 nan 8.270 nan 0.000 0.451 1285 V N 4.741 124.661 119.914 0.009 0.000 2.483 1285 V HA 0.237 4.356 4.120 -0.003 0.000 0.297 1285 V C -0.529 175.591 176.094 0.044 0.000 1.027 1285 V CA -0.847 61.483 62.300 0.050 0.000 0.855 1285 V CB 1.761 33.661 31.823 0.129 0.000 0.995 1285 V HN 0.801 nan 8.190 nan 0.000 0.424 1286 E N 4.140 124.362 120.200 0.037 0.000 2.089 1286 E HA 0.301 4.649 4.350 -0.003 0.000 0.284 1286 E C -0.620 176.002 176.600 0.036 0.000 1.023 1286 E CA -0.588 55.830 56.400 0.029 0.000 0.819 1286 E CB 1.419 31.130 29.700 0.019 0.000 1.076 1286 E HN 0.507 nan 8.360 nan 0.000 0.396 1287 K N 2.805 123.226 120.400 0.037 0.000 2.448 1287 K HA -0.032 4.286 4.320 -0.003 0.000 0.278 1287 K C 0.149 176.762 176.600 0.022 0.000 1.009 1287 K CA 0.424 56.729 56.287 0.031 0.000 0.995 1287 K CB 0.299 32.821 32.500 0.038 0.000 0.917 1287 K HN 0.548 nan 8.250 nan 0.000 0.481 1288 D N 3.105 123.514 120.400 0.015 0.000 3.078 1288 D HA 0.062 4.701 4.640 -0.003 0.000 0.363 1288 D C -1.617 174.688 176.300 0.007 0.000 1.391 1288 D CA -0.724 53.283 54.000 0.013 0.000 0.754 1288 D CB 0.265 41.074 40.800 0.015 0.000 1.238 1288 D HN 0.354 nan 8.370 nan 0.000 0.500 1289 P HA 0.274 nan 4.420 nan 0.000 0.261 1289 P C -0.001 177.296 177.300 -0.005 0.000 1.268 1289 P CA 0.046 63.148 63.100 0.003 0.000 0.833 1289 P CB 1.216 32.916 31.700 0.001 0.000 1.231 1290 E N -0.357 119.834 120.200 -0.014 0.000 2.254 1290 E HA 0.311 4.659 4.350 -0.003 0.000 0.261 1290 E C 0.845 177.422 176.600 -0.037 0.000 1.051 1290 E CA -0.752 55.623 56.400 -0.041 0.000 0.902 1290 E CB 1.496 31.164 29.700 -0.055 0.000 1.168 1290 E HN -0.089 nan 8.360 nan 0.000 0.423 1291 L N 0.628 121.793 121.223 -0.097 0.000 2.240 1291 L HA 0.075 4.413 4.340 -0.003 0.000 0.211 1291 L C 1.262 178.139 176.870 0.012 0.000 1.106 1291 L CA 0.793 55.592 54.840 -0.068 0.000 0.793 1291 L CB -0.274 41.624 42.059 -0.269 0.000 0.927 1291 L HN 0.951 nan 8.230 nan 0.000 0.446 1292 G N 0.473 109.242 108.800 -0.052 0.000 2.182 1292 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.248 1292 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.248 1292 G C -0.048 174.949 174.900 0.161 0.000 1.042 1292 G CA 0.298 45.427 45.100 0.048 0.000 0.775 1292 G HN 0.377 nan 8.290 nan 0.000 0.501 1293 F N -1.161 118.809 119.950 0.033 0.000 2.662 1293 F HA 0.873 5.399 4.527 -0.001 0.000 0.312 1293 F C -0.138 175.695 175.800 0.054 0.000 1.113 1293 F CA -1.052 56.973 58.000 0.042 0.000 0.951 1293 F CB 1.059 40.081 39.000 0.036 0.000 1.344 1293 F HN 0.604 nan 8.300 nan 0.000 0.462 1294 S N 1.877 117.757 115.700 0.300 0.000 2.568 1294 S HA 0.898 5.367 4.470 -0.003 0.000 0.302 1294 S C -0.740 174.063 174.600 0.338 0.000 1.082 1294 S CA -0.560 57.760 58.200 0.200 0.000 1.009 1294 S CB 1.694 64.985 63.200 0.151 0.000 1.069 1294 S HN 1.143 nan 8.310 nan 0.000 0.500 1295 I N -0.678 120.051 120.570 0.265 0.000 3.002 1295 I HA 0.896 5.064 4.170 -0.003 0.000 0.310 1295 I C -0.578 175.707 176.117 0.280 0.000 1.087 1295 I CA -0.940 60.547 61.300 0.311 0.000 1.017 1295 I CB 2.301 40.487 38.000 0.310 0.000 1.226 1295 I HN 0.855 nan 8.210 nan 0.000 0.443 1296 S N 1.834 117.732 115.700 0.330 0.000 2.627 1296 S HA 1.024 5.492 4.470 -0.003 0.000 0.283 1296 S C -0.119 174.706 174.600 0.375 0.000 1.127 1296 S CA -0.136 58.250 58.200 0.310 0.000 0.863 1296 S CB 1.411 64.743 63.200 0.219 0.000 1.121 1296 S HN 2.226 nan 8.310 nan 0.000 0.479 1297 G N -0.161 108.840 108.800 0.335 0.000 2.418 1297 G HA2 0.467 4.426 3.960 -0.003 0.000 0.206 1297 G HA3 0.467 4.426 3.960 -0.003 0.000 0.206 1297 G C 0.459 175.553 174.900 0.323 0.000 1.202 1297 G CA 0.192 45.486 45.100 0.323 0.000 1.061 1297 G HN 2.868 nan 8.290 nan 0.000 0.563 1298 G N -2.530 106.420 108.800 0.251 0.000 2.690 1298 G HA2 0.320 4.278 3.960 -0.003 0.000 0.686 1298 G HA3 0.320 4.278 3.960 -0.003 0.000 0.686 1298 G C -0.054 174.927 174.900 0.135 0.000 1.277 1298 G CA 0.263 45.473 45.100 0.183 0.000 0.799 1298 G HN 1.951 nan 8.290 nan 0.000 0.613 1299 V N 2.027 121.994 119.914 0.088 0.000 2.617 1299 V HA 0.392 4.510 4.120 -0.003 0.000 0.304 1299 V C 2.023 178.155 176.094 0.063 0.000 1.040 1299 V CA 2.269 64.607 62.300 0.062 0.000 1.149 1299 V CB 0.489 32.334 31.823 0.037 0.000 0.914 1299 V HN 2.836 nan 8.190 nan 0.000 0.487 1300 G N 3.570 112.395 108.800 0.042 0.000 2.199 1300 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.254 1300 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.254 1300 G C 0.584 175.483 174.900 -0.002 0.000 0.982 1300 G CA 0.140 45.255 45.100 0.024 0.000 0.632 1300 G HN 1.323 nan 8.290 nan 0.000 0.529 1301 G N -1.073 107.729 108.800 0.004 0.000 2.563 1301 G HA2 0.515 4.474 3.960 -0.003 0.000 0.283 1301 G HA3 0.515 4.474 3.960 -0.003 0.000 0.283 1301 G C 0.636 175.491 174.900 -0.074 0.000 1.309 1301 G CA -0.376 44.669 45.100 -0.093 0.000 1.022 1301 G HN 0.219 nan 8.290 nan 0.000 0.501 1302 R N 0.001 120.440 120.500 -0.102 0.000 2.507 1302 R HA 0.297 4.635 4.340 -0.003 0.000 0.298 1302 R C 1.075 177.358 176.300 -0.029 0.000 0.999 1302 R CA 0.471 56.533 56.100 -0.062 0.000 1.082 1302 R CB -0.162 30.087 30.300 -0.084 0.000 1.246 1302 R HN 1.050 nan 8.270 nan 0.000 0.553 1303 G N 2.065 110.871 108.800 0.010 0.000 2.545 1303 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.216 1303 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.216 1303 G C -0.791 174.124 174.900 0.025 0.000 1.314 1303 G CA -0.302 44.811 45.100 0.021 0.000 0.906 1303 G HN 0.521 nan 8.290 nan 0.000 0.563 1304 N N -1.274 117.391 118.700 -0.059 0.000 2.961 1304 N HA 0.702 5.441 4.740 -0.003 0.000 0.245 1304 N C -2.049 173.272 175.510 -0.313 0.000 1.404 1304 N CA -0.567 52.400 53.050 -0.139 0.000 0.880 1304 N CB 2.066 40.469 38.487 -0.139 0.000 1.461 1304 N HN 0.494 nan 8.380 nan 0.000 0.510 1305 P HA 0.209 nan 4.420 nan 0.000 0.255 1305 P C -0.235 176.625 177.300 -0.732 0.000 1.248 1305 P CA 0.341 63.053 63.100 -0.646 0.000 0.807 1305 P CB 0.002 31.256 31.700 -0.743 0.000 1.150 1306 F N 0.565 120.331 119.950 -0.307 0.000 2.315 1306 F HA 0.267 4.792 4.527 -0.003 0.000 0.284 1306 F C 1.537 177.178 175.800 -0.265 0.000 1.049 1306 F CA 0.370 58.197 58.000 -0.288 0.000 1.323 1306 F CB -0.090 38.692 39.000 -0.364 0.000 1.113 1306 F HN -0.320 nan 8.300 nan 0.000 0.544 1307 R N 1.226 121.596 120.500 -0.216 0.000 2.547 1307 R HA 0.235 4.573 4.340 -0.003 0.000 0.280 1307 R C -2.246 173.985 176.300 -0.115 0.000 1.630 1307 R CA -1.281 54.755 56.100 -0.106 0.000 1.470 1307 R CB 0.898 31.203 30.300 0.008 0.000 1.178 1307 R HN -0.014 nan 8.270 nan 0.000 0.591 1308 P HA -0.115 nan 4.420 nan 0.000 0.220 1308 P C 0.113 177.400 177.300 -0.022 0.000 1.148 1308 P CA 1.093 64.147 63.100 -0.078 0.000 0.803 1308 P CB 0.412 32.071 31.700 -0.068 0.000 0.782 1309 D N -0.735 119.667 120.400 0.004 0.000 2.328 1309 D HA 0.009 4.647 4.640 -0.003 0.000 0.226 1309 D C 0.341 176.678 176.300 0.061 0.000 1.066 1309 D CA 0.512 54.529 54.000 0.027 0.000 0.861 1309 D CB -0.253 40.561 40.800 0.024 0.000 0.912 1309 D HN 0.182 nan 8.370 nan 0.000 0.521 1310 D N 1.101 121.558 120.400 0.094 0.000 2.198 1310 D HA 0.003 4.641 4.640 -0.003 0.000 0.245 1310 D C 0.525 176.954 176.300 0.216 0.000 1.079 1310 D CA -0.417 53.687 54.000 0.172 0.000 0.854 1310 D CB 1.445 42.408 40.800 0.271 0.000 1.148 1310 D HN -0.112 nan 8.370 nan 0.000 0.456 1311 D N 1.743 122.253 120.400 0.182 0.000 2.336 1311 D HA 0.085 4.724 4.640 -0.003 0.000 0.229 1311 D C 0.923 177.351 176.300 0.213 0.000 1.061 1311 D CA -0.448 53.653 54.000 0.169 0.000 0.875 1311 D CB -0.227 40.636 40.800 0.105 0.000 0.904 1311 D HN 0.311 nan 8.370 nan 0.000 0.525 1312 G N 0.174 109.152 108.800 0.296 0.000 2.651 1312 G HA2 0.401 4.360 3.960 -0.003 0.000 0.260 1312 G HA3 0.401 4.360 3.960 -0.003 0.000 0.260 1312 G C -0.060 174.926 174.900 0.143 0.000 1.216 1312 G CA -0.667 44.501 45.100 0.113 0.000 0.913 1312 G HN 0.152 nan 8.290 nan 0.000 0.535 1313 I N 0.594 121.136 120.570 -0.047 0.000 2.325 1313 I HA 0.336 4.505 4.170 -0.003 0.000 0.291 1313 I C -0.831 175.185 176.117 -0.168 0.000 1.019 1313 I CA -0.222 61.127 61.300 0.082 0.000 1.302 1313 I CB 0.462 38.599 38.000 0.228 0.000 1.401 1313 I HN 0.124 nan 8.210 nan 0.000 0.485 1314 F N 4.942 125.010 119.950 0.197 0.000 2.520 1314 F HA 0.395 4.920 4.527 -0.004 0.000 0.322 1314 F C 0.303 176.215 175.800 0.187 0.000 1.103 1314 F CA -0.991 57.106 58.000 0.162 0.000 0.926 1314 F CB 1.684 40.861 39.000 0.296 0.000 1.154 1314 F HN -0.001 nan 8.300 nan 0.000 0.453 1315 V N 2.211 122.251 119.914 0.209 0.000 2.529 1315 V HA 0.077 4.196 4.120 -0.003 0.000 0.292 1315 V C 0.856 177.131 176.094 0.301 0.000 1.028 1315 V CA 0.782 63.189 62.300 0.179 0.000 1.074 1315 V CB 0.679 32.450 31.823 -0.087 0.000 0.958 1315 V HN 1.048 nan 8.190 nan 0.000 0.481 1316 T N 2.125 116.894 114.554 0.358 0.000 2.990 1316 T HA 0.277 4.625 4.350 -0.003 0.000 0.249 1316 T C 0.613 175.481 174.700 0.280 0.000 1.039 1316 T CA -0.172 62.169 62.100 0.401 0.000 1.036 1316 T CB 0.358 69.399 68.868 0.288 0.000 0.994 1316 T HN 0.503 nan 8.240 nan 0.000 0.489 1317 R N 0.172 120.808 120.500 0.227 0.000 2.594 1317 R HA 0.607 4.945 4.340 -0.003 0.000 0.265 1317 R C -2.493 173.917 176.300 0.183 0.000 1.070 1317 R CA -0.526 55.678 56.100 0.173 0.000 0.909 1317 R CB 2.219 32.603 30.300 0.140 0.000 1.243 1317 R HN 0.082 nan 8.270 nan 0.000 0.455 1318 V N 4.106 124.102 119.914 0.137 0.000 2.444 1318 V HA 0.324 4.442 4.120 -0.003 0.000 0.294 1318 V C -0.388 175.769 176.094 0.106 0.000 1.022 1318 V CA -0.832 61.551 62.300 0.139 0.000 0.850 1318 V CB 1.720 33.589 31.823 0.077 0.000 0.992 1318 V HN 0.765 nan 8.190 nan 0.000 0.426 1319 Q N 6.113 125.979 119.800 0.111 0.000 2.255 1319 Q HA 0.094 4.432 4.340 -0.003 0.000 0.280 1319 Q C -1.465 174.571 176.000 0.060 0.000 1.068 1319 Q CA -1.253 54.595 55.803 0.075 0.000 0.911 1319 Q CB 0.949 29.728 28.738 0.067 0.000 1.157 1319 Q HN 0.481 nan 8.270 nan 0.000 0.380 1320 P HA -0.171 nan 4.420 nan 0.000 0.219 1320 P C 0.153 177.472 177.300 0.031 0.000 1.146 1320 P CA 1.277 64.398 63.100 0.036 0.000 0.808 1320 P CB 0.419 32.137 31.700 0.030 0.000 0.779 1321 E N -1.132 119.087 120.200 0.032 0.000 2.624 1321 E HA 0.267 4.615 4.350 -0.003 0.000 0.210 1321 E C 1.056 177.675 176.600 0.031 0.000 0.997 1321 E CA -0.077 56.339 56.400 0.027 0.000 0.999 1321 E CB 0.216 29.928 29.700 0.021 0.000 1.040 1321 E HN 0.108 nan 8.360 nan 0.000 0.469 1322 G N 1.500 110.326 108.800 0.042 0.000 2.543 1322 G HA2 0.269 4.227 3.960 -0.003 0.000 0.290 1322 G HA3 0.269 4.227 3.960 -0.003 0.000 0.290 1322 G C -1.767 173.166 174.900 0.054 0.000 1.310 1322 G CA -1.129 44.000 45.100 0.048 0.000 1.025 1322 G HN -0.160 nan 8.290 nan 0.000 0.502 1323 P HA 0.015 nan 4.420 nan 0.000 0.222 1323 P C 1.299 178.645 177.300 0.076 0.000 1.147 1323 P CA 1.552 64.690 63.100 0.062 0.000 0.790 1323 P CB 0.315 32.054 31.700 0.065 0.000 0.780 1324 A N -1.152 121.735 122.820 0.110 0.000 2.308 1324 A HA 0.170 4.489 4.320 -0.003 0.000 0.217 1324 A C 1.130 178.737 177.584 0.039 0.000 1.216 1324 A CA 0.036 52.127 52.037 0.090 0.000 0.864 1324 A CB -0.717 18.386 19.000 0.170 0.000 0.902 1324 A HN 0.189 nan 8.150 nan 0.000 0.499 1325 S N 0.502 116.228 115.700 0.043 0.000 2.562 1325 S HA 0.255 4.723 4.470 -0.003 0.000 0.281 1325 S C 0.803 175.407 174.600 0.008 0.000 1.333 1325 S CA 0.512 58.727 58.200 0.026 0.000 1.052 1325 S CB 0.092 63.309 63.200 0.029 0.000 0.884 1325 S HN 0.485 nan 8.310 nan 0.000 0.506 1326 K N 1.495 121.895 120.400 -0.001 0.000 3.529 1326 K HA -0.188 4.130 4.320 -0.003 0.000 0.313 1326 K C 0.779 177.365 176.600 -0.023 0.000 1.316 1326 K CA 1.707 57.989 56.287 -0.010 0.000 0.988 1326 K CB -1.930 30.567 32.500 -0.006 0.000 1.252 1326 K HN 0.672 nan 8.250 nan 0.000 0.438 1327 L N -0.089 121.115 121.223 -0.032 0.000 2.445 1327 L HA 0.265 4.603 4.340 -0.003 0.000 0.207 1327 L C 1.049 177.866 176.870 -0.088 0.000 1.053 1327 L CA 0.186 54.994 54.840 -0.052 0.000 0.841 1327 L CB 0.266 42.298 42.059 -0.045 0.000 1.074 1327 L HN 0.018 nan 8.230 nan 0.000 0.479 1328 L N 0.049 121.208 121.223 -0.107 0.000 2.319 1328 L HA 0.466 4.804 4.340 -0.003 0.000 0.267 1328 L C -0.822 175.981 176.870 -0.112 0.000 1.011 1328 L CA -0.574 54.166 54.840 -0.167 0.000 0.818 1328 L CB 1.952 43.823 42.059 -0.313 0.000 1.316 1328 L HN 0.102 nan 8.230 nan 0.000 0.432 1329 Q N 0.099 119.824 119.800 -0.125 0.000 2.416 1329 Q HA 0.543 4.881 4.340 -0.003 0.000 0.281 1329 Q C -2.862 173.080 176.000 -0.096 0.000 1.067 1329 Q CA -2.296 53.460 55.803 -0.078 0.000 0.809 1329 Q CB 1.909 30.607 28.738 -0.066 0.000 1.418 1329 Q HN 0.183 nan 8.270 nan 0.000 0.411 1330 P HA 0.014 nan 4.420 nan 0.000 0.261 1330 P C 0.608 177.698 177.300 -0.350 0.000 1.173 1330 P CA 2.038 65.132 63.100 -0.009 0.000 0.760 1330 P CB 0.412 32.226 31.700 0.190 0.000 0.783 1331 G N 2.265 110.496 108.800 -0.947 0.000 2.259 1331 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.217 1331 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.217 1331 G C -0.154 174.445 174.900 -0.502 0.000 1.001 1331 G CA -0.436 43.781 45.100 -1.472 0.000 0.627 1331 G HN 0.501 nan 8.290 nan 0.000 0.501 1332 D N 1.473 121.689 120.400 -0.306 0.000 2.487 1332 D HA 0.316 4.954 4.640 -0.003 0.000 0.243 1332 D C 0.528 176.718 176.300 -0.184 0.000 1.154 1332 D CA 0.616 54.494 54.000 -0.203 0.000 0.876 1332 D CB 1.034 41.703 40.800 -0.218 0.000 1.161 1332 D HN 0.491 nan 8.370 nan 0.000 0.478 1333 K N 3.365 123.631 120.400 -0.223 0.000 2.253 1333 K HA 0.284 4.603 4.320 -0.003 0.000 0.277 1333 K C -0.214 176.210 176.600 -0.293 0.000 1.053 1333 K CA -0.601 55.422 56.287 -0.441 0.000 0.892 1333 K CB 0.503 32.712 32.500 -0.485 0.000 1.102 1333 K HN 0.380 nan 8.250 nan 0.000 0.469 1334 I N 7.403 127.817 120.570 -0.260 0.000 2.436 1334 I HA 0.038 4.206 4.170 -0.003 0.000 0.289 1334 I C 1.229 177.281 176.117 -0.108 0.000 1.083 1334 I CA 0.060 61.242 61.300 -0.196 0.000 1.372 1334 I CB 0.573 38.444 38.000 -0.216 0.000 1.408 1334 I HN 0.689 nan 8.210 nan 0.000 0.516 1335 I N 2.283 122.798 120.570 -0.092 0.000 4.139 1335 I HA 0.360 4.528 4.170 -0.003 0.000 0.335 1335 I C 0.393 176.550 176.117 0.067 0.000 1.327 1335 I CA 0.052 61.359 61.300 0.011 0.000 1.112 1335 I CB 0.423 38.411 38.000 -0.020 0.000 1.058 1335 I HN 0.600 nan 8.210 nan 0.000 0.396 1336 Q N 1.444 121.220 119.800 -0.040 0.000 2.479 1336 Q HA 0.745 5.083 4.340 -0.003 0.000 0.276 1336 Q C -2.087 173.808 176.000 -0.176 0.000 0.989 1336 Q CA -0.692 55.118 55.803 0.011 0.000 0.864 1336 Q CB 2.880 31.627 28.738 0.015 0.000 1.444 1336 Q HN 0.390 nan 8.270 nan 0.000 0.388 1337 A N 2.611 125.395 122.820 -0.061 0.000 2.402 1337 A HA 0.561 4.880 4.320 -0.003 0.000 0.291 1337 A C -0.661 176.956 177.584 0.056 0.000 1.051 1337 A CA -0.409 51.571 52.037 -0.096 0.000 0.716 1337 A CB 0.873 19.753 19.000 -0.200 0.000 1.223 1337 A HN 0.857 nan 8.150 nan 0.000 0.425 1338 N N 1.010 119.611 118.700 -0.165 0.000 2.710 1338 N HA -0.214 4.524 4.740 -0.003 0.000 0.249 1338 N C 1.102 176.566 175.510 -0.077 0.000 1.059 1338 N CA 2.920 55.846 53.050 -0.207 0.000 0.720 1338 N CB -1.027 37.115 38.487 -0.576 0.000 0.983 1338 N HN 2.262 nan 8.380 nan 0.000 0.544 1339 G N -2.838 105.917 108.800 -0.075 0.000 2.179 1339 G HA2 -0.367 3.592 3.960 -0.003 0.000 0.260 1339 G HA3 -0.367 3.592 3.960 -0.003 0.000 0.260 1339 G C -0.148 174.625 174.900 -0.211 0.000 0.977 1339 G CA 0.433 45.438 45.100 -0.160 0.000 0.641 1339 G HN 0.463 nan 8.290 nan 0.000 0.533 1340 Y N 1.358 121.756 120.300 0.164 0.000 2.313 1340 Y HA 0.622 5.171 4.550 -0.000 0.000 0.332 1340 Y C 1.006 177.088 175.900 0.303 0.000 1.071 1340 Y CA -0.061 58.181 58.100 0.237 0.000 1.169 1340 Y CB 1.723 40.401 38.460 0.363 0.000 1.192 1340 Y HN 0.125 nan 8.280 nan 0.000 0.487 1341 S N 2.763 118.660 115.700 0.329 0.000 2.533 1341 S HA 0.124 4.593 4.470 -0.003 0.000 0.282 1341 S C 0.171 174.989 174.600 0.364 0.000 1.304 1341 S CA -0.234 58.135 58.200 0.283 0.000 1.063 1341 S CB 0.046 63.332 63.200 0.144 0.000 0.881 1341 S HN 0.549 nan 8.310 nan 0.000 0.493 1342 F N 3.783 123.773 119.950 0.067 0.000 2.641 1342 F HA 0.429 4.955 4.527 -0.002 0.000 0.302 1342 F C 0.346 176.154 175.800 0.012 0.000 1.098 1342 F CA -0.679 57.346 58.000 0.043 0.000 1.318 1342 F CB 0.218 39.239 39.000 0.033 0.000 1.035 1342 F HN 0.438 nan 8.300 nan 0.000 0.551 1343 I N 1.856 122.509 120.570 0.138 0.000 2.452 1343 I HA 0.033 4.201 4.170 -0.003 0.000 0.287 1343 I C 0.359 176.501 176.117 0.041 0.000 1.079 1343 I CA 0.123 61.466 61.300 0.072 0.000 1.387 1343 I CB -0.338 37.696 38.000 0.056 0.000 1.404 1343 I HN 0.240 nan 8.210 nan 0.000 0.522 1344 N N 3.894 122.616 118.700 0.037 0.000 2.735 1344 N HA -0.231 4.507 4.740 -0.003 0.000 0.248 1344 N C -0.144 175.365 175.510 -0.001 0.000 1.083 1344 N CA 0.611 53.677 53.050 0.027 0.000 0.703 1344 N CB -1.218 37.286 38.487 0.028 0.000 1.005 1344 N HN 0.633 nan 8.380 nan 0.000 0.550 1345 I N 0.321 120.870 120.570 -0.034 0.000 2.581 1345 I HA 0.031 4.199 4.170 -0.003 0.000 0.288 1345 I C 1.089 177.163 176.117 -0.071 0.000 1.047 1345 I CA -0.300 60.932 61.300 -0.113 0.000 1.374 1345 I CB 0.795 38.610 38.000 -0.309 0.000 1.423 1345 I HN 0.020 nan 8.210 nan 0.000 0.549 1346 E N 5.414 125.569 120.200 -0.075 0.000 2.398 1346 E HA -0.137 4.211 4.350 -0.003 0.000 0.263 1346 E C 0.431 177.019 176.600 -0.020 0.000 1.046 1346 E CA 0.221 56.607 56.400 -0.024 0.000 0.908 1346 E CB 0.870 30.553 29.700 -0.029 0.000 0.963 1346 E HN 0.765 nan 8.360 nan 0.000 0.431 1347 H N 3.128 122.178 119.070 -0.033 0.000 2.319 1347 H HA -0.083 4.469 4.556 -0.006 0.000 0.299 1347 H C 1.641 176.948 175.328 -0.035 0.000 1.092 1347 H CA 2.584 58.623 56.048 -0.015 0.000 1.302 1347 H CB -0.195 29.575 29.762 0.013 0.000 1.373 1347 H HN 0.608 nan 8.280 nan 0.000 0.497 1348 G N -0.370 108.409 108.800 -0.036 0.000 2.408 1348 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.217 1348 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.217 1348 G C 1.649 176.442 174.900 -0.177 0.000 1.150 1348 G CA 0.644 45.675 45.100 -0.115 0.000 0.776 1348 G HN 0.590 nan 8.290 nan 0.000 0.542 1349 Q N 0.268 119.969 119.800 -0.166 0.000 2.124 1349 Q HA 0.007 4.345 4.340 -0.003 0.000 0.202 1349 Q C 2.706 178.527 176.000 -0.298 0.000 0.977 1349 Q CA 1.586 57.262 55.803 -0.212 0.000 0.850 1349 Q CB -0.327 28.294 28.738 -0.194 0.000 0.901 1349 Q HN 0.373 nan 8.270 nan 0.000 0.429 1350 A N 0.154 122.770 122.820 -0.339 0.000 1.877 1350 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 1350 A C 2.233 179.731 177.584 -0.144 0.000 1.186 1350 A CA 1.584 53.404 52.037 -0.362 0.000 0.620 1350 A CB -0.836 18.017 19.000 -0.245 0.000 0.822 1350 A HN 0.304 nan 8.150 nan 0.000 0.443 1351 V N -0.160 119.622 119.914 -0.219 0.000 2.261 1351 V HA -0.236 3.883 4.120 -0.003 0.000 0.246 1351 V C 2.818 178.814 176.094 -0.162 0.000 1.047 1351 V CA 2.432 64.624 62.300 -0.179 0.000 1.015 1351 V CB -0.919 30.753 31.823 -0.253 0.000 0.642 1351 V HN 0.558 nan 8.190 nan 0.000 0.446 1352 S N -0.349 115.237 115.700 -0.189 0.000 2.368 1352 S HA -0.123 4.345 4.470 -0.003 0.000 0.225 1352 S C 1.923 176.363 174.600 -0.267 0.000 1.030 1352 S CA 1.433 59.519 58.200 -0.190 0.000 0.999 1352 S CB -0.365 62.734 63.200 -0.167 0.000 0.844 1352 S HN 0.420 nan 8.310 nan 0.000 0.459 1353 L N 1.048 122.073 121.223 -0.329 0.000 1.989 1353 L HA -0.144 4.194 4.340 -0.003 0.000 0.211 1353 L C 2.228 178.640 176.870 -0.763 0.000 1.071 1353 L CA 1.379 55.878 54.840 -0.568 0.000 0.749 1353 L CB -0.466 41.344 42.059 -0.416 0.000 0.890 1353 L HN 0.328 nan 8.230 nan 0.000 0.431 1354 L N -0.596 120.463 121.223 -0.273 0.000 2.079 1354 L HA -0.260 4.078 4.340 -0.003 0.000 0.210 1354 L C 2.538 179.336 176.870 -0.120 0.000 1.081 1354 L CA 1.381 56.180 54.840 -0.069 0.000 0.752 1354 L CB -0.441 41.667 42.059 0.082 0.000 0.896 1354 L HN 0.247 nan 8.230 nan 0.000 0.433 1355 K N -0.905 119.396 120.400 -0.165 0.000 2.217 1355 K HA -0.055 4.263 4.320 -0.003 0.000 0.202 1355 K C 1.999 178.525 176.600 -0.124 0.000 1.051 1355 K CA 1.323 57.538 56.287 -0.121 0.000 0.952 1355 K CB -0.043 32.390 32.500 -0.112 0.000 0.736 1355 K HN 0.265 nan 8.250 nan 0.000 0.453 1356 T N 0.778 115.195 114.554 -0.229 0.000 2.942 1356 T HA 0.017 4.365 4.350 -0.003 0.000 0.265 1356 T C 0.402 175.065 174.700 -0.061 0.000 1.062 1356 T CA 0.413 62.402 62.100 -0.184 0.000 1.139 1356 T CB -0.105 68.604 68.868 -0.264 0.000 0.883 1356 T HN -0.082 nan 8.240 nan 0.000 0.468 1357 F N 2.497 122.441 119.950 -0.010 0.000 2.589 1357 F HA 0.256 4.784 4.527 0.001 0.000 0.352 1357 F C 0.967 176.770 175.800 0.004 0.000 1.168 1357 F CA -0.602 57.403 58.000 0.009 0.000 1.353 1357 F CB 0.015 39.032 39.000 0.028 0.000 1.116 1357 F HN 0.058 nan 8.300 nan 0.000 0.608 1358 Q N 1.131 121.063 119.800 0.219 0.000 2.348 1358 Q HA 0.409 4.747 4.340 -0.003 0.000 0.271 1358 Q C 0.052 176.099 176.000 0.079 0.000 1.067 1358 Q CA -0.863 55.007 55.803 0.112 0.000 0.839 1358 Q CB 2.187 30.970 28.738 0.076 0.000 1.354 1358 Q HN 0.779 nan 8.270 nan 0.000 0.447 1359 N N -0.927 117.803 118.700 0.051 0.000 1.293 1359 N HA -0.261 4.478 4.740 -0.003 0.000 0.140 1359 N C -0.677 174.846 175.510 0.022 0.000 0.753 1359 N CA 1.743 54.811 53.050 0.030 0.000 0.979 1359 N CB -1.133 37.367 38.487 0.021 0.000 1.228 1359 N HN 0.724 nan 8.380 nan 0.000 0.509 1360 T N -0.626 113.927 114.554 -0.002 0.000 2.909 1360 T HA 0.627 4.976 4.350 -0.003 0.000 0.286 1360 T C -0.237 174.427 174.700 -0.060 0.000 1.002 1360 T CA -0.887 61.202 62.100 -0.017 0.000 1.074 1360 T CB 1.767 70.622 68.868 -0.022 0.000 0.984 1360 T HN 0.315 nan 8.240 nan 0.000 0.495 1361 V N 2.567 122.449 119.914 -0.054 0.000 2.448 1361 V HA 0.369 4.487 4.120 -0.003 0.000 0.295 1361 V C -0.143 175.889 176.094 -0.103 0.000 1.025 1361 V CA -0.831 61.392 62.300 -0.129 0.000 0.859 1361 V CB 1.556 33.359 31.823 -0.033 0.000 0.988 1361 V HN 0.869 nan 8.190 nan 0.000 0.431 1362 E N 5.221 125.329 120.200 -0.153 0.000 2.046 1362 E HA 0.445 4.793 4.350 -0.003 0.000 0.279 1362 E C -0.827 175.697 176.600 -0.126 0.000 0.989 1362 E CA -0.191 56.140 56.400 -0.116 0.000 0.798 1362 E CB 1.697 31.331 29.700 -0.111 0.000 1.086 1362 E HN 0.514 nan 8.360 nan 0.000 0.399 1363 L N 3.443 124.598 121.223 -0.113 0.000 2.343 1363 L HA 0.431 4.770 4.340 -0.003 0.000 0.275 1363 L C 0.146 176.941 176.870 -0.126 0.000 1.056 1363 L CA -0.844 53.911 54.840 -0.140 0.000 0.804 1363 L CB 1.028 42.994 42.059 -0.155 0.000 1.203 1363 L HN 0.256 nan 8.230 nan 0.000 0.440 1364 I N 4.120 124.612 120.570 -0.130 0.000 2.362 1364 I HA 0.426 4.594 4.170 -0.003 0.000 0.289 1364 I C 0.027 176.067 176.117 -0.128 0.000 0.994 1364 I CA -0.382 60.853 61.300 -0.107 0.000 1.158 1364 I CB 1.371 39.326 38.000 -0.075 0.000 1.315 1364 I HN 0.492 nan 8.210 nan 0.000 0.451 1365 I N 4.126 124.620 120.570 -0.126 0.000 2.797 1365 I HA 0.762 4.930 4.170 -0.003 0.000 0.307 1365 I C -0.788 175.263 176.117 -0.109 0.000 1.033 1365 I CA -0.984 60.231 61.300 -0.142 0.000 1.071 1365 I CB 2.276 40.171 38.000 -0.174 0.000 1.255 1365 I HN 0.091 nan 8.210 nan 0.000 0.445 1366 V N 3.614 123.462 119.914 -0.111 0.000 2.378 1366 V HA 0.515 4.633 4.120 -0.003 0.000 0.288 1366 V C -0.109 175.937 176.094 -0.079 0.000 1.016 1366 V CA -0.485 61.767 62.300 -0.079 0.000 0.840 1366 V CB 1.168 32.956 31.823 -0.059 0.000 0.994 1366 V HN 0.778 nan 8.190 nan 0.000 0.431 1367 R N 3.407 123.866 120.500 -0.067 0.000 2.445 1367 R HA 0.460 4.799 4.340 -0.003 0.000 0.308 1367 R C -0.488 175.788 176.300 -0.040 0.000 0.961 1367 R CA -0.630 55.429 56.100 -0.068 0.000 0.862 1367 R CB 1.223 31.478 30.300 -0.075 0.000 1.144 1367 R HN 0.628 nan 8.270 nan 0.000 0.447 1368 E N 2.839 123.019 120.200 -0.033 0.000 2.366 1368 E HA 0.174 4.522 4.350 -0.003 0.000 0.266 1368 E C -0.465 176.125 176.600 -0.017 0.000 1.051 1368 E CA -0.314 56.079 56.400 -0.012 0.000 0.884 1368 E CB 1.643 31.346 29.700 0.004 0.000 1.006 1368 E HN 0.439 nan 8.360 nan 0.000 0.417 1369 V N -0.966 118.943 119.914 -0.008 0.000 2.638 1369 V HA 0.462 4.580 4.120 -0.003 0.000 0.306 1369 V C 0.256 176.349 176.094 -0.001 0.000 1.052 1369 V CA -1.077 61.218 62.300 -0.008 0.000 0.885 1369 V CB 1.917 33.734 31.823 -0.011 0.000 0.999 1369 V HN 0.550 nan 8.190 nan 0.000 0.424 1370 S N 3.479 119.179 115.700 -0.000 0.000 2.558 1370 S HA 0.219 4.687 4.470 -0.003 0.000 0.287 1370 S C 0.804 175.406 174.600 0.003 0.000 1.321 1370 S CA 0.259 58.461 58.200 0.003 0.000 1.048 1370 S CB 0.270 63.472 63.200 0.003 0.000 0.844 1370 S HN 1.136 nan 8.310 nan 0.000 0.512 1371 S N 0.000 115.703 115.700 0.005 0.000 2.498 1371 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 1371 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1371 S CB 0.000 63.203 63.200 0.005 0.000 0.593 1371 S HN 0.000 nan 8.310 nan 0.000 0.517