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 1mfl_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 3.919 3.960 -0.068 0.000 0.244 1277 G C 0.000 174.900 174.900 0.001 0.000 0.946 1277 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1278 S N -0.365 115.335 115.700 -0.001 0.000 2.600 1278 S HA 0.855 5.284 4.470 -0.068 0.000 0.300 1278 S C -0.176 174.416 174.600 -0.014 0.000 1.087 1278 S CA -0.539 57.658 58.200 -0.006 0.000 0.965 1278 S CB 1.442 64.641 63.200 -0.002 0.000 1.089 1278 S HN 0.981 nan 8.310 nan 0.000 0.496 1279 M N 0.410 119.997 119.600 -0.022 0.000 2.520 1279 M HA 0.640 5.079 4.480 -0.068 0.000 0.283 1279 M C -1.642 174.636 176.300 -0.037 0.000 1.237 1279 M CA -0.701 54.583 55.300 -0.027 0.000 0.885 1279 M CB 1.825 34.409 32.600 -0.027 0.000 1.727 1279 M HN 0.373 nan 8.290 nan 0.000 0.468 1280 E N 2.389 122.567 120.200 -0.037 0.000 2.277 1280 E HA 0.747 5.056 4.350 -0.068 0.000 0.274 1280 E C -1.139 175.431 176.600 -0.050 0.000 1.022 1280 E CA -0.671 55.702 56.400 -0.047 0.000 0.853 1280 E CB 2.423 32.098 29.700 -0.041 0.000 1.086 1280 E HN 0.585 nan 8.360 nan 0.000 0.397 1281 I N 1.919 122.451 120.570 -0.062 0.000 2.607 1281 I HA 0.268 4.397 4.170 -0.068 0.000 0.290 1281 I C -0.337 175.737 176.117 -0.072 0.000 1.129 1281 I CA -0.797 60.465 61.300 -0.063 0.000 1.042 1281 I CB 2.038 39.996 38.000 -0.069 0.000 1.242 1281 I HN 0.262 nan 8.210 nan 0.000 0.421 1282 R N 4.431 124.893 120.500 -0.064 0.000 2.389 1282 R HA 0.565 4.865 4.340 -0.068 0.000 0.295 1282 R C -1.051 175.207 176.300 -0.071 0.000 1.075 1282 R CA -0.446 55.613 56.100 -0.068 0.000 1.005 1282 R CB 1.269 31.535 30.300 -0.056 0.000 0.987 1282 R HN 0.299 nan 8.270 nan 0.000 0.452 1283 V N 4.074 123.939 119.914 -0.082 0.000 2.482 1283 V HA 0.306 4.385 4.120 -0.068 0.000 0.295 1283 V C -0.166 175.888 176.094 -0.067 0.000 1.026 1283 V CA -0.811 61.440 62.300 -0.081 0.000 0.856 1283 V CB 1.674 33.429 31.823 -0.114 0.000 1.001 1283 V HN 0.670 nan 8.190 nan 0.000 0.424 1284 R N 3.417 123.888 120.500 -0.048 0.000 2.265 1284 R HA 0.753 5.053 4.340 -0.068 0.000 0.319 1284 R C -1.380 174.913 176.300 -0.011 0.000 1.006 1284 R CA -0.258 55.822 56.100 -0.033 0.000 0.880 1284 R CB 1.488 31.769 30.300 -0.031 0.000 1.077 1284 R HN 0.557 nan 8.270 nan 0.000 0.454 1285 V N 4.074 123.996 119.914 0.013 0.000 2.531 1285 V HA 0.281 4.360 4.120 -0.068 0.000 0.301 1285 V C -0.479 175.646 176.094 0.051 0.000 1.034 1285 V CA -0.810 61.522 62.300 0.053 0.000 0.865 1285 V CB 1.847 33.746 31.823 0.128 0.000 0.995 1285 V HN 0.787 nan 8.190 nan 0.000 0.424 1286 E N 3.644 123.871 120.200 0.044 0.000 2.109 1286 E HA 0.319 4.628 4.350 -0.068 0.000 0.278 1286 E C -0.602 176.024 176.600 0.042 0.000 0.954 1286 E CA -0.632 55.788 56.400 0.034 0.000 0.779 1286 E CB 1.526 31.238 29.700 0.021 0.000 1.093 1286 E HN 0.506 nan 8.360 nan 0.000 0.401 1287 K N 2.147 122.573 120.400 0.043 0.000 2.451 1287 K HA -0.021 4.258 4.320 -0.068 0.000 0.280 1287 K C -0.224 176.392 176.600 0.027 0.000 1.020 1287 K CA 0.536 56.845 56.287 0.037 0.000 1.008 1287 K CB 0.373 32.897 32.500 0.040 0.000 0.917 1287 K HN 0.364 nan 8.250 nan 0.000 0.478 1288 D N 2.744 123.157 120.400 0.021 0.000 3.100 1288 D HA 0.124 4.723 4.640 -0.068 0.000 0.350 1288 D C -1.633 174.674 176.300 0.011 0.000 1.310 1288 D CA -0.758 53.252 54.000 0.017 0.000 0.741 1288 D CB 0.509 41.321 40.800 0.020 0.000 1.248 1288 D HN 0.357 nan 8.370 nan 0.000 0.527 1289 P HA 0.248 nan 4.420 nan 0.000 0.261 1289 P C 0.002 177.302 177.300 -0.001 0.000 1.268 1289 P CA 0.040 63.143 63.100 0.006 0.000 0.833 1289 P CB 0.930 32.631 31.700 0.002 0.000 1.231 1290 E N -0.333 119.862 120.200 -0.009 0.000 2.254 1290 E HA 0.299 4.608 4.350 -0.068 0.000 0.261 1290 E C 0.872 177.459 176.600 -0.022 0.000 1.051 1290 E CA -0.792 55.589 56.400 -0.032 0.000 0.902 1290 E CB 1.454 31.125 29.700 -0.049 0.000 1.168 1290 E HN -0.080 nan 8.360 nan 0.000 0.423 1291 L N 0.485 121.665 121.223 -0.073 0.000 2.291 1291 L HA 0.039 4.339 4.340 -0.068 0.000 0.214 1291 L C 1.255 178.163 176.870 0.063 0.000 1.120 1291 L CA 0.824 55.648 54.840 -0.028 0.000 0.799 1291 L CB -0.330 41.595 42.059 -0.223 0.000 0.925 1291 L HN 0.955 nan 8.230 nan 0.000 0.446 1292 G N 0.578 109.369 108.800 -0.015 0.000 2.182 1292 G HA2 -0.307 3.613 3.960 -0.068 0.000 0.248 1292 G HA3 -0.307 3.613 3.960 -0.068 0.000 0.248 1292 G C -0.051 174.972 174.900 0.205 0.000 1.042 1292 G CA 0.389 45.534 45.100 0.076 0.000 0.775 1292 G HN 0.395 nan 8.290 nan 0.000 0.501 1293 F N -1.721 118.251 119.950 0.036 0.000 2.685 1293 F HA 0.881 5.378 4.527 -0.050 0.000 0.315 1293 F C -0.203 175.632 175.800 0.058 0.000 1.126 1293 F CA -1.154 56.874 58.000 0.047 0.000 0.950 1293 F CB 0.902 39.928 39.000 0.044 0.000 1.360 1293 F HN 0.110 nan 8.300 nan 0.000 0.469 1294 S N 1.344 117.212 115.700 0.280 0.000 2.607 1294 S HA 0.853 5.282 4.470 -0.068 0.000 0.303 1294 S C -0.651 174.143 174.600 0.324 0.000 1.086 1294 S CA -0.684 57.620 58.200 0.173 0.000 0.995 1294 S CB 1.810 65.094 63.200 0.140 0.000 1.084 1294 S HN 0.817 nan 8.310 nan 0.000 0.507 1295 I N -0.722 119.994 120.570 0.243 0.000 2.892 1295 I HA 0.924 5.053 4.170 -0.068 0.000 0.306 1295 I C -0.530 175.751 176.117 0.273 0.000 1.078 1295 I CA -0.761 60.721 61.300 0.304 0.000 1.032 1295 I CB 2.359 40.539 38.000 0.300 0.000 1.229 1295 I HN 0.671 nan 8.210 nan 0.000 0.435 1296 S N 2.129 118.025 115.700 0.326 0.000 2.618 1296 S HA 1.019 5.448 4.470 -0.068 0.000 0.277 1296 S C -0.172 174.651 174.600 0.370 0.000 1.138 1296 S CA -0.077 58.308 58.200 0.309 0.000 0.844 1296 S CB 1.432 64.759 63.200 0.211 0.000 1.127 1296 S HN 2.281 nan 8.310 nan 0.000 0.474 1297 G N -0.039 108.958 108.800 0.328 0.000 2.378 1297 G HA2 0.481 4.400 3.960 -0.068 0.000 0.198 1297 G HA3 0.481 4.400 3.960 -0.068 0.000 0.198 1297 G C 0.482 175.570 174.900 0.313 0.000 1.223 1297 G CA 0.228 45.515 45.100 0.312 0.000 1.088 1297 G HN 2.887 nan 8.290 nan 0.000 0.530 1298 G N -2.564 106.383 108.800 0.245 0.000 2.690 1298 G HA2 0.333 4.252 3.960 -0.068 0.000 0.686 1298 G HA3 0.333 4.252 3.960 -0.068 0.000 0.686 1298 G C -0.138 174.839 174.900 0.128 0.000 1.277 1298 G CA 0.277 45.484 45.100 0.178 0.000 0.799 1298 G HN 1.925 nan 8.290 nan 0.000 0.613 1299 V N 1.952 121.916 119.914 0.084 0.000 2.540 1299 V HA 0.425 4.504 4.120 -0.068 0.000 0.297 1299 V C 1.938 178.067 176.094 0.058 0.000 1.024 1299 V CA 2.151 64.486 62.300 0.058 0.000 1.105 1299 V CB 0.549 32.393 31.823 0.035 0.000 0.938 1299 V HN 2.811 nan 8.190 nan 0.000 0.482 1300 G N 3.588 112.411 108.800 0.037 0.000 2.176 1300 G HA2 -0.152 3.767 3.960 -0.068 0.000 0.253 1300 G HA3 -0.152 3.767 3.960 -0.068 0.000 0.253 1300 G C 0.494 175.385 174.900 -0.015 0.000 0.979 1300 G CA 0.053 45.164 45.100 0.017 0.000 0.641 1300 G HN 1.302 nan 8.290 nan 0.000 0.530 1301 G N -1.234 107.558 108.800 -0.013 0.000 2.532 1301 G HA2 0.577 4.496 3.960 -0.068 0.000 0.291 1301 G HA3 0.577 4.496 3.960 -0.068 0.000 0.291 1301 G C 0.557 175.403 174.900 -0.089 0.000 1.349 1301 G CA -0.517 44.504 45.100 -0.131 0.000 1.038 1301 G HN 0.282 nan 8.290 nan 0.000 0.518 1302 R N -0.432 120.000 120.500 -0.113 0.000 2.466 1302 R HA 0.349 4.648 4.340 -0.068 0.000 0.279 1302 R C 1.062 177.344 176.300 -0.030 0.000 0.976 1302 R CA 0.577 56.636 56.100 -0.068 0.000 1.081 1302 R CB 0.125 30.374 30.300 -0.085 0.000 1.215 1302 R HN 0.967 nan 8.270 nan 0.000 0.546 1303 G N 1.689 110.493 108.800 0.007 0.000 2.512 1303 G HA2 -0.275 3.644 3.960 -0.068 0.000 0.210 1303 G HA3 -0.275 3.644 3.960 -0.068 0.000 0.210 1303 G C -1.088 173.829 174.900 0.028 0.000 1.295 1303 G CA -0.361 44.753 45.100 0.022 0.000 0.934 1303 G HN 0.509 nan 8.290 nan 0.000 0.554 1304 N N -1.328 117.344 118.700 -0.046 0.000 2.591 1304 N HA 0.694 5.393 4.740 -0.068 0.000 0.263 1304 N C -2.352 172.985 175.510 -0.289 0.000 1.308 1304 N CA -1.055 51.928 53.050 -0.111 0.000 0.837 1304 N CB 1.894 40.320 38.487 -0.101 0.000 1.548 1304 N HN 0.356 nan 8.380 nan 0.000 0.493 1305 P HA 0.147 nan 4.420 nan 0.000 0.242 1305 P C -0.406 176.426 177.300 -0.779 0.000 1.197 1305 P CA 0.654 63.353 63.100 -0.668 0.000 0.765 1305 P CB -0.061 31.133 31.700 -0.844 0.000 0.936 1306 F N -0.504 119.280 119.950 -0.276 0.000 2.490 1306 F HA 0.254 4.738 4.527 -0.071 0.000 0.280 1306 F C 1.193 176.839 175.800 -0.255 0.000 1.030 1306 F CA 0.090 57.917 58.000 -0.290 0.000 1.367 1306 F CB 0.039 38.786 39.000 -0.422 0.000 1.131 1306 F HN -0.371 nan 8.300 nan 0.000 0.632 1307 R N 1.463 121.864 120.500 -0.164 0.000 2.483 1307 R HA 0.270 4.569 4.340 -0.068 0.000 0.303 1307 R C -2.179 174.080 176.300 -0.067 0.000 0.987 1307 R CA -1.634 54.417 56.100 -0.081 0.000 0.881 1307 R CB 1.570 31.853 30.300 -0.027 0.000 1.177 1307 R HN -0.101 nan 8.270 nan 0.000 0.451 1308 P HA -0.194 nan 4.420 nan 0.000 0.215 1308 P C 0.185 177.491 177.300 0.010 0.000 1.157 1308 P CA 1.369 64.456 63.100 -0.021 0.000 0.874 1308 P CB 0.331 32.022 31.700 -0.014 0.000 0.790 1309 D N -0.914 119.504 120.400 0.030 0.000 2.347 1309 D HA -0.022 4.577 4.640 -0.068 0.000 0.213 1309 D C 0.518 176.866 176.300 0.081 0.000 0.985 1309 D CA 0.636 54.665 54.000 0.048 0.000 0.879 1309 D CB -0.128 40.699 40.800 0.046 0.000 0.919 1309 D HN 0.213 nan 8.370 nan 0.000 0.526 1310 D N 1.336 121.809 120.400 0.121 0.000 2.249 1310 D HA 0.011 4.610 4.640 -0.068 0.000 0.246 1310 D C 0.263 176.704 176.300 0.235 0.000 1.114 1310 D CA -0.307 53.817 54.000 0.207 0.000 0.854 1310 D CB 1.418 42.428 40.800 0.349 0.000 1.132 1310 D HN -0.054 nan 8.370 nan 0.000 0.461 1311 D N 1.680 122.192 120.400 0.188 0.000 2.325 1311 D HA 0.122 4.721 4.640 -0.068 0.000 0.225 1311 D C 0.950 177.369 176.300 0.199 0.000 1.096 1311 D CA -0.565 53.535 54.000 0.168 0.000 0.844 1311 D CB -0.040 40.823 40.800 0.104 0.000 0.925 1311 D HN 0.298 nan 8.370 nan 0.000 0.513 1312 G N 0.231 109.184 108.800 0.255 0.000 2.653 1312 G HA2 0.394 4.314 3.960 -0.068 0.000 0.265 1312 G HA3 0.394 4.314 3.960 -0.068 0.000 0.265 1312 G C -0.127 174.867 174.900 0.157 0.000 1.237 1312 G CA -0.630 44.531 45.100 0.101 0.000 0.946 1312 G HN 0.168 nan 8.290 nan 0.000 0.522 1313 I N 0.596 121.163 120.570 -0.005 0.000 2.312 1313 I HA 0.341 4.470 4.170 -0.068 0.000 0.290 1313 I C -0.881 175.195 176.117 -0.069 0.000 1.008 1313 I CA -0.348 61.031 61.300 0.131 0.000 1.226 1313 I CB 0.557 38.709 38.000 0.253 0.000 1.371 1313 I HN 0.123 nan 8.210 nan 0.000 0.468 1314 F N 5.026 125.100 119.950 0.206 0.000 2.495 1314 F HA 0.397 4.882 4.527 -0.070 0.000 0.327 1314 F C 0.404 176.331 175.800 0.212 0.000 1.103 1314 F CA -0.930 57.175 58.000 0.174 0.000 0.949 1314 F CB 1.752 40.923 39.000 0.284 0.000 1.142 1314 F HN 0.007 nan 8.300 nan 0.000 0.457 1315 V N 2.376 122.447 119.914 0.262 0.000 2.529 1315 V HA 0.065 4.144 4.120 -0.068 0.000 0.292 1315 V C 0.882 177.194 176.094 0.363 0.000 1.028 1315 V CA 0.893 63.334 62.300 0.236 0.000 1.074 1315 V CB 0.738 32.538 31.823 -0.038 0.000 0.958 1315 V HN 1.049 nan 8.190 nan 0.000 0.481 1316 T N 2.350 117.145 114.554 0.402 0.000 3.000 1316 T HA 0.258 4.568 4.350 -0.068 0.000 0.248 1316 T C 0.643 175.519 174.700 0.293 0.000 1.034 1316 T CA -0.162 62.194 62.100 0.428 0.000 1.060 1316 T CB 0.352 69.393 68.868 0.289 0.000 0.983 1316 T HN 0.494 nan 8.240 nan 0.000 0.482 1317 R N 0.159 120.806 120.500 0.244 0.000 2.626 1317 R HA 0.654 4.953 4.340 -0.068 0.000 0.274 1317 R C -2.400 174.018 176.300 0.198 0.000 1.031 1317 R CA -0.594 55.615 56.100 0.182 0.000 0.898 1317 R CB 2.403 32.787 30.300 0.141 0.000 1.222 1317 R HN 0.098 nan 8.270 nan 0.000 0.455 1318 V N 3.934 123.937 119.914 0.148 0.000 2.444 1318 V HA 0.322 4.401 4.120 -0.068 0.000 0.294 1318 V C -0.429 175.732 176.094 0.112 0.000 1.022 1318 V CA -0.827 61.562 62.300 0.149 0.000 0.850 1318 V CB 1.730 33.603 31.823 0.083 0.000 0.992 1318 V HN 0.773 nan 8.190 nan 0.000 0.426 1319 Q N 6.643 126.513 119.800 0.117 0.000 2.271 1319 Q HA 0.105 4.404 4.340 -0.068 0.000 0.273 1319 Q C -1.234 174.805 176.000 0.064 0.000 1.051 1319 Q CA -1.246 54.605 55.803 0.080 0.000 0.901 1319 Q CB 1.118 29.900 28.738 0.073 0.000 1.174 1319 Q HN 0.519 nan 8.270 nan 0.000 0.385 1320 P HA -0.168 nan 4.420 nan 0.000 0.220 1320 P C 0.005 177.325 177.300 0.033 0.000 1.148 1320 P CA 1.343 64.466 63.100 0.038 0.000 0.803 1320 P CB 0.492 32.211 31.700 0.032 0.000 0.782 1321 E N -0.160 120.059 120.200 0.033 0.000 2.685 1321 E HA 0.301 4.610 4.350 -0.068 0.000 0.208 1321 E C 0.947 177.567 176.600 0.033 0.000 0.996 1321 E CA -0.167 56.250 56.400 0.028 0.000 1.054 1321 E CB 0.610 30.323 29.700 0.022 0.000 1.075 1321 E HN 0.158 nan 8.360 nan 0.000 0.460 1322 G N 1.360 110.186 108.800 0.044 0.000 2.557 1322 G HA2 0.314 4.233 3.960 -0.068 0.000 0.302 1322 G HA3 0.314 4.233 3.960 -0.068 0.000 0.302 1322 G C -1.751 173.183 174.900 0.058 0.000 1.311 1322 G CA -1.200 43.931 45.100 0.052 0.000 1.030 1322 G HN -0.167 nan 8.290 nan 0.000 0.509 1323 P HA -0.022 nan 4.420 nan 0.000 0.219 1323 P C 1.433 178.779 177.300 0.077 0.000 1.146 1323 P CA 1.681 64.821 63.100 0.067 0.000 0.808 1323 P CB 0.278 32.023 31.700 0.074 0.000 0.779 1324 A N -1.248 121.638 122.820 0.109 0.000 2.275 1324 A HA 0.125 4.405 4.320 -0.068 0.000 0.212 1324 A C 1.119 178.722 177.584 0.030 0.000 1.201 1324 A CA -0.004 52.081 52.037 0.080 0.000 0.843 1324 A CB -0.844 18.245 19.000 0.149 0.000 0.873 1324 A HN 0.143 nan 8.150 nan 0.000 0.492 1325 S N 0.768 116.491 115.700 0.040 0.000 2.702 1325 S HA 0.044 4.473 4.470 -0.068 0.000 0.314 1325 S C 0.887 175.490 174.600 0.005 0.000 1.244 1325 S CA 1.056 59.270 58.200 0.024 0.000 1.058 1325 S CB -0.315 62.901 63.200 0.026 0.000 0.783 1325 S HN 0.547 nan 8.310 nan 0.000 0.503 1326 K N 1.873 122.271 120.400 -0.003 0.000 3.610 1326 K HA -0.199 4.080 4.320 -0.068 0.000 0.283 1326 K C 0.823 177.407 176.600 -0.027 0.000 1.210 1326 K CA 1.716 57.996 56.287 -0.012 0.000 1.026 1326 K CB -1.674 30.822 32.500 -0.007 0.000 1.295 1326 K HN 0.637 nan 8.250 nan 0.000 0.468 1327 L N 0.187 121.387 121.223 -0.037 0.000 2.388 1327 L HA 0.258 4.558 4.340 -0.068 0.000 0.209 1327 L C 0.983 177.795 176.870 -0.097 0.000 1.061 1327 L CA 0.240 55.045 54.840 -0.059 0.000 0.834 1327 L CB 0.256 42.283 42.059 -0.053 0.000 1.029 1327 L HN 0.024 nan 8.230 nan 0.000 0.473 1328 L N -0.022 121.131 121.223 -0.118 0.000 2.319 1328 L HA 0.459 4.759 4.340 -0.068 0.000 0.267 1328 L C -0.823 175.979 176.870 -0.114 0.000 1.011 1328 L CA -0.571 54.164 54.840 -0.175 0.000 0.818 1328 L CB 1.965 43.824 42.059 -0.334 0.000 1.316 1328 L HN 0.095 nan 8.230 nan 0.000 0.432 1329 Q N 0.220 119.949 119.800 -0.118 0.000 2.416 1329 Q HA 0.559 4.858 4.340 -0.068 0.000 0.281 1329 Q C -2.860 173.095 176.000 -0.074 0.000 1.067 1329 Q CA -2.304 53.459 55.803 -0.067 0.000 0.809 1329 Q CB 1.856 30.562 28.738 -0.053 0.000 1.418 1329 Q HN 0.182 nan 8.270 nan 0.000 0.411 1330 P HA 0.027 nan 4.420 nan 0.000 0.264 1330 P C 0.632 177.750 177.300 -0.302 0.000 1.183 1330 P CA 1.910 65.036 63.100 0.045 0.000 0.763 1330 P CB 0.442 32.290 31.700 0.247 0.000 0.807 1331 G N 1.941 110.189 108.800 -0.919 0.000 2.232 1331 G HA2 -0.188 3.731 3.960 -0.068 0.000 0.226 1331 G HA3 -0.188 3.731 3.960 -0.068 0.000 0.226 1331 G C -0.139 174.520 174.900 -0.403 0.000 0.996 1331 G CA -0.354 43.935 45.100 -1.351 0.000 0.626 1331 G HN 0.511 nan 8.290 nan 0.000 0.509 1332 D N 1.214 121.466 120.400 -0.247 0.000 2.493 1332 D HA 0.374 4.973 4.640 -0.068 0.000 0.240 1332 D C 0.511 176.708 176.300 -0.171 0.000 1.142 1332 D CA 0.625 54.523 54.000 -0.169 0.000 0.872 1332 D CB 1.086 41.771 40.800 -0.192 0.000 1.173 1332 D HN 0.525 nan 8.370 nan 0.000 0.467 1333 K N 3.039 123.288 120.400 -0.251 0.000 2.240 1333 K HA 0.350 4.629 4.320 -0.068 0.000 0.271 1333 K C -0.421 175.999 176.600 -0.300 0.000 1.018 1333 K CA -0.610 55.379 56.287 -0.497 0.000 0.874 1333 K CB 0.611 32.744 32.500 -0.612 0.000 1.098 1333 K HN 0.367 nan 8.250 nan 0.000 0.458 1334 I N 7.336 127.762 120.570 -0.240 0.000 2.396 1334 I HA 0.089 4.218 4.170 -0.068 0.000 0.289 1334 I C 1.131 177.194 176.117 -0.089 0.000 1.056 1334 I CA -0.081 61.115 61.300 -0.173 0.000 1.365 1334 I CB 0.768 38.667 38.000 -0.168 0.000 1.407 1334 I HN 0.706 nan 8.210 nan 0.000 0.509 1335 I N 2.259 122.777 120.570 -0.085 0.000 4.139 1335 I HA 0.369 4.498 4.170 -0.068 0.000 0.335 1335 I C 0.356 176.509 176.117 0.060 0.000 1.327 1335 I CA 0.020 61.331 61.300 0.018 0.000 1.112 1335 I CB 0.434 38.425 38.000 -0.015 0.000 1.058 1335 I HN 0.592 nan 8.210 nan 0.000 0.396 1336 Q N 1.476 121.237 119.800 -0.065 0.000 2.426 1336 Q HA 0.764 5.064 4.340 -0.068 0.000 0.278 1336 Q C -2.083 173.781 176.000 -0.227 0.000 1.007 1336 Q CA -0.730 55.054 55.803 -0.031 0.000 0.850 1336 Q CB 2.935 31.673 28.738 0.001 0.000 1.427 1336 Q HN 0.390 nan 8.270 nan 0.000 0.391 1337 A N 2.515 125.265 122.820 -0.117 0.000 2.437 1337 A HA 0.530 4.809 4.320 -0.068 0.000 0.293 1337 A C -0.762 176.846 177.584 0.039 0.000 1.038 1337 A CA -0.477 51.487 52.037 -0.122 0.000 0.708 1337 A CB 0.931 19.777 19.000 -0.257 0.000 1.251 1337 A HN 0.847 nan 8.150 nan 0.000 0.409 1338 N N 1.038 119.629 118.700 -0.181 0.000 2.708 1338 N HA -0.225 4.474 4.740 -0.068 0.000 0.251 1338 N C 1.169 176.660 175.510 -0.032 0.000 1.017 1338 N CA 2.946 55.867 53.050 -0.216 0.000 0.742 1338 N CB -0.939 37.167 38.487 -0.636 0.000 0.943 1338 N HN 2.248 nan 8.380 nan 0.000 0.539 1339 G N -2.719 106.062 108.800 -0.032 0.000 2.179 1339 G HA2 -0.372 3.547 3.960 -0.068 0.000 0.260 1339 G HA3 -0.372 3.547 3.960 -0.068 0.000 0.260 1339 G C -0.098 174.728 174.900 -0.123 0.000 0.977 1339 G CA 0.393 45.434 45.100 -0.098 0.000 0.641 1339 G HN 0.477 nan 8.290 nan 0.000 0.533 1340 Y N 1.658 122.052 120.300 0.157 0.000 2.336 1340 Y HA 0.566 5.085 4.550 -0.050 0.000 0.335 1340 Y C 1.140 177.229 175.900 0.315 0.000 1.046 1340 Y CA 0.136 58.386 58.100 0.250 0.000 1.198 1340 Y CB 1.446 40.135 38.460 0.381 0.000 1.182 1340 Y HN 0.144 nan 8.280 nan 0.000 0.502 1341 S N 2.926 118.823 115.700 0.329 0.000 2.537 1341 S HA 0.079 4.508 4.470 -0.068 0.000 0.286 1341 S C 0.232 175.082 174.600 0.415 0.000 1.299 1341 S CA -0.211 58.164 58.200 0.293 0.000 1.067 1341 S CB 0.066 63.357 63.200 0.151 0.000 0.864 1341 S HN 0.558 nan 8.310 nan 0.000 0.494 1342 F N 3.692 123.683 119.950 0.069 0.000 2.653 1342 F HA 0.442 4.923 4.527 -0.077 0.000 0.304 1342 F C 0.446 176.255 175.800 0.017 0.000 1.092 1342 F CA -0.664 57.364 58.000 0.047 0.000 1.279 1342 F CB 0.046 39.070 39.000 0.039 0.000 1.044 1342 F HN 0.472 nan 8.300 nan 0.000 0.564 1343 I N 1.954 122.615 120.570 0.151 0.000 2.436 1343 I HA -0.014 4.115 4.170 -0.068 0.000 0.289 1343 I C 0.166 176.312 176.117 0.047 0.000 1.083 1343 I CA 0.080 61.427 61.300 0.078 0.000 1.372 1343 I CB -0.052 37.984 38.000 0.060 0.000 1.408 1343 I HN 0.212 nan 8.210 nan 0.000 0.516 1344 N N 4.435 123.160 118.700 0.041 0.000 2.735 1344 N HA -0.216 4.483 4.740 -0.068 0.000 0.248 1344 N C -0.230 175.282 175.510 0.004 0.000 1.083 1344 N CA 0.654 53.722 53.050 0.030 0.000 0.703 1344 N CB -1.169 37.336 38.487 0.030 0.000 1.005 1344 N HN 0.586 nan 8.380 nan 0.000 0.550 1345 I N 0.693 121.247 120.570 -0.027 0.000 2.720 1345 I HA -0.003 4.127 4.170 -0.068 0.000 0.287 1345 I C 0.953 177.027 176.117 -0.071 0.000 1.090 1345 I CA -0.179 61.057 61.300 -0.107 0.000 1.384 1345 I CB 0.680 38.494 38.000 -0.309 0.000 1.420 1345 I HN 0.036 nan 8.210 nan 0.000 0.575 1346 E N 4.295 124.449 120.200 -0.077 0.000 2.383 1346 E HA -0.049 4.260 4.350 -0.068 0.000 0.264 1346 E C 0.416 177.002 176.600 -0.023 0.000 1.050 1346 E CA 0.053 56.438 56.400 -0.025 0.000 0.896 1346 E CB 0.888 30.572 29.700 -0.027 0.000 0.982 1346 E HN 0.622 nan 8.360 nan 0.000 0.424 1347 H N 2.688 121.735 119.070 -0.038 0.000 2.289 1347 H HA -0.159 4.362 4.556 -0.058 0.000 0.296 1347 H C 1.911 177.212 175.328 -0.045 0.000 1.091 1347 H CA 2.473 58.509 56.048 -0.020 0.000 1.274 1347 H CB -0.243 29.523 29.762 0.007 0.000 1.364 1347 H HN 0.667 nan 8.280 nan 0.000 0.490 1348 G N -0.768 108.011 108.800 -0.035 0.000 2.422 1348 G HA2 -0.314 3.605 3.960 -0.068 0.000 0.218 1348 G HA3 -0.314 3.605 3.960 -0.068 0.000 0.218 1348 G C 1.717 176.517 174.900 -0.167 0.000 1.146 1348 G CA 0.864 45.904 45.100 -0.101 0.000 0.769 1348 G HN 0.433 nan 8.290 nan 0.000 0.547 1349 Q N 0.889 120.590 119.800 -0.165 0.000 2.084 1349 Q HA 0.098 4.397 4.340 -0.068 0.000 0.202 1349 Q C 2.688 178.498 176.000 -0.317 0.000 0.978 1349 Q CA 1.959 57.630 55.803 -0.220 0.000 0.844 1349 Q CB -0.712 27.903 28.738 -0.206 0.000 0.898 1349 Q HN 0.356 nan 8.270 nan 0.000 0.426 1350 A N -0.542 122.056 122.820 -0.370 0.000 1.883 1350 A HA -0.164 4.116 4.320 -0.068 0.000 0.217 1350 A C 2.306 179.795 177.584 -0.158 0.000 1.186 1350 A CA 1.835 53.639 52.037 -0.388 0.000 0.624 1350 A CB -1.046 17.797 19.000 -0.262 0.000 0.822 1350 A HN 0.272 nan 8.150 nan 0.000 0.444 1351 V N -0.255 119.523 119.914 -0.225 0.000 2.332 1351 V HA -0.245 3.834 4.120 -0.068 0.000 0.248 1351 V C 2.852 178.838 176.094 -0.179 0.000 1.055 1351 V CA 2.428 64.612 62.300 -0.193 0.000 1.038 1351 V CB -0.868 30.800 31.823 -0.258 0.000 0.651 1351 V HN 0.699 nan 8.190 nan 0.000 0.450 1352 S N -0.504 115.074 115.700 -0.204 0.000 2.356 1352 S HA -0.166 4.263 4.470 -0.068 0.000 0.223 1352 S C 1.975 176.392 174.600 -0.305 0.000 1.032 1352 S CA 1.445 59.517 58.200 -0.214 0.000 1.005 1352 S CB -0.282 62.801 63.200 -0.194 0.000 0.867 1352 S HN 0.311 nan 8.310 nan 0.000 0.449 1353 L N 1.728 122.733 121.223 -0.363 0.000 1.989 1353 L HA -0.008 4.291 4.340 -0.068 0.000 0.211 1353 L C 2.425 178.804 176.870 -0.817 0.000 1.071 1353 L CA 1.706 56.166 54.840 -0.635 0.000 0.749 1353 L CB -1.452 40.393 42.059 -0.356 0.000 0.890 1353 L HN 0.398 nan 8.230 nan 0.000 0.431 1354 L N -1.068 119.994 121.223 -0.269 0.000 2.083 1354 L HA -0.243 4.056 4.340 -0.068 0.000 0.209 1354 L C 2.476 179.266 176.870 -0.134 0.000 1.083 1354 L CA 1.232 56.024 54.840 -0.080 0.000 0.752 1354 L CB -0.466 41.623 42.059 0.048 0.000 0.899 1354 L HN 0.281 nan 8.230 nan 0.000 0.433 1355 K N -0.904 119.389 120.400 -0.180 0.000 2.228 1355 K HA -0.045 4.234 4.320 -0.068 0.000 0.202 1355 K C 1.995 178.514 176.600 -0.136 0.000 1.051 1355 K CA 1.224 57.430 56.287 -0.135 0.000 0.960 1355 K CB 0.037 32.463 32.500 -0.123 0.000 0.743 1355 K HN 0.250 nan 8.250 nan 0.000 0.458 1356 T N 0.715 115.126 114.554 -0.238 0.000 2.978 1356 T HA 0.030 4.339 4.350 -0.068 0.000 0.262 1356 T C 0.392 175.038 174.700 -0.089 0.000 1.063 1356 T CA 0.389 62.371 62.100 -0.197 0.000 1.140 1356 T CB -0.068 68.640 68.868 -0.267 0.000 0.886 1356 T HN -0.092 nan 8.240 nan 0.000 0.470 1357 F N 2.344 122.281 119.950 -0.021 0.000 2.545 1357 F HA 0.314 4.822 4.527 -0.032 0.000 0.348 1357 F C 0.961 176.760 175.800 -0.003 0.000 1.163 1357 F CA -0.662 57.337 58.000 -0.003 0.000 1.331 1357 F CB 0.113 39.121 39.000 0.014 0.000 1.138 1357 F HN 0.025 nan 8.300 nan 0.000 0.602 1358 Q N 0.715 120.653 119.800 0.230 0.000 2.399 1358 Q HA 0.386 4.685 4.340 -0.068 0.000 0.276 1358 Q C 0.018 176.067 176.000 0.082 0.000 1.098 1358 Q CA -0.853 55.020 55.803 0.116 0.000 0.827 1358 Q CB 2.334 31.120 28.738 0.080 0.000 1.386 1358 Q HN 0.779 nan 8.270 nan 0.000 0.443 1359 N N -0.682 118.050 118.700 0.053 0.000 1.241 1359 N HA -0.287 4.412 4.740 -0.068 0.000 0.135 1359 N C -0.249 175.277 175.510 0.026 0.000 0.723 1359 N CA 1.613 54.682 53.050 0.032 0.000 0.950 1359 N CB -0.961 37.539 38.487 0.021 0.000 1.215 1359 N HN 0.561 nan 8.380 nan 0.000 0.520 1360 T N 0.512 115.068 114.554 0.003 0.000 2.897 1360 T HA 0.524 4.833 4.350 -0.068 0.000 0.294 1360 T C -0.788 173.880 174.700 -0.053 0.000 1.004 1360 T CA -0.533 61.559 62.100 -0.015 0.000 1.106 1360 T CB 0.473 69.326 68.868 -0.025 0.000 0.949 1360 T HN 0.260 nan 8.240 nan 0.000 0.520 1361 V N 5.728 125.617 119.914 -0.042 0.000 2.483 1361 V HA 0.390 4.469 4.120 -0.068 0.000 0.297 1361 V C -0.259 175.783 176.094 -0.086 0.000 1.027 1361 V CA -0.820 61.420 62.300 -0.100 0.000 0.855 1361 V CB 1.806 33.634 31.823 0.009 0.000 0.995 1361 V HN 0.903 nan 8.190 nan 0.000 0.424 1362 E N 5.411 125.528 120.200 -0.138 0.000 2.055 1362 E HA 0.523 4.833 4.350 -0.068 0.000 0.274 1362 E C -1.015 175.514 176.600 -0.118 0.000 0.949 1362 E CA -0.296 56.040 56.400 -0.108 0.000 0.775 1362 E CB 1.407 31.045 29.700 -0.103 0.000 1.097 1362 E HN 0.517 nan 8.360 nan 0.000 0.404 1363 L N 3.716 124.875 121.223 -0.107 0.000 2.344 1363 L HA 0.562 4.861 4.340 -0.068 0.000 0.272 1363 L C -0.054 176.742 176.870 -0.123 0.000 1.035 1363 L CA -0.896 53.862 54.840 -0.136 0.000 0.807 1363 L CB 1.076 43.047 42.059 -0.148 0.000 1.237 1363 L HN 0.397 nan 8.230 nan 0.000 0.442 1364 I N 2.917 123.408 120.570 -0.131 0.000 2.406 1364 I HA 0.438 4.567 4.170 -0.068 0.000 0.290 1364 I C -0.500 175.539 176.117 -0.130 0.000 0.999 1364 I CA -0.598 60.637 61.300 -0.109 0.000 1.124 1364 I CB 1.897 39.849 38.000 -0.079 0.000 1.289 1364 I HN 0.463 nan 8.210 nan 0.000 0.441 1365 I N 4.022 124.516 120.570 -0.126 0.000 2.846 1365 I HA 0.686 4.815 4.170 -0.068 0.000 0.307 1365 I C -0.892 175.158 176.117 -0.111 0.000 1.053 1365 I CA -0.892 60.323 61.300 -0.140 0.000 1.050 1365 I CB 2.045 39.944 38.000 -0.168 0.000 1.239 1365 I HN 0.138 nan 8.210 nan 0.000 0.439 1366 V N 4.007 123.851 119.914 -0.117 0.000 2.370 1366 V HA 0.550 4.629 4.120 -0.068 0.000 0.283 1366 V C 0.010 176.053 176.094 -0.084 0.000 1.023 1366 V CA -0.482 61.767 62.300 -0.085 0.000 0.857 1366 V CB 1.041 32.821 31.823 -0.072 0.000 0.985 1366 V HN 0.809 nan 8.190 nan 0.000 0.443 1367 R N 3.322 123.782 120.500 -0.067 0.000 2.514 1367 R HA 0.455 4.754 4.340 -0.068 0.000 0.301 1367 R C -0.545 175.732 176.300 -0.039 0.000 0.962 1367 R CA -0.621 55.441 56.100 -0.064 0.000 0.882 1367 R CB 1.270 31.529 30.300 -0.069 0.000 1.143 1367 R HN 0.647 nan 8.270 nan 0.000 0.452 1368 E N 3.059 123.240 120.200 -0.032 0.000 2.331 1368 E HA 0.196 4.505 4.350 -0.068 0.000 0.272 1368 E C -0.507 176.082 176.600 -0.019 0.000 1.036 1368 E CA -0.345 56.047 56.400 -0.014 0.000 0.864 1368 E CB 1.682 31.381 29.700 -0.002 0.000 1.035 1368 E HN 0.437 nan 8.360 nan 0.000 0.408 1369 V N -0.839 119.068 119.914 -0.011 0.000 2.709 1369 V HA 0.449 4.528 4.120 -0.068 0.000 0.308 1369 V C 0.272 176.364 176.094 -0.004 0.000 1.062 1369 V CA -1.156 61.138 62.300 -0.011 0.000 0.901 1369 V CB 1.901 33.716 31.823 -0.013 0.000 1.003 1369 V HN 0.565 nan 8.190 nan 0.000 0.425 1370 S N 3.380 119.079 115.700 -0.002 0.000 2.558 1370 S HA 0.177 4.606 4.470 -0.068 0.000 0.293 1370 S C 0.757 175.357 174.600 0.001 0.000 1.292 1370 S CA 0.230 58.431 58.200 0.001 0.000 1.063 1370 S CB 0.020 63.221 63.200 0.001 0.000 0.831 1370 S HN 1.134 nan 8.310 nan 0.000 0.499 1371 S N 0.000 115.702 115.700 0.003 0.000 2.498 1371 S HA 0.000 4.429 4.470 -0.068 0.000 0.327 1371 S CA 0.000 58.202 58.200 0.002 0.000 1.107 1371 S CB 0.000 63.202 63.200 0.004 0.000 0.593 1371 S HN 0.000 nan 8.310 nan 0.000 0.517