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 1u35_1_H DATA FIRST_RESID 1427 DATA SEQUENCE KRGRKESYSI YVYKVLKQVH PDTGISSKAM GIMNSFVNDI FERIASEASR DATA SEQUENCE LAHYNKRSTI TSREVQTAVR LLLPGELAKH AVSEGTKAVT KYTSSK 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 1427 K HA 0.000 nan 4.320 nan 0.000 0.191 1427 K C 0.000 176.595 176.600 -0.008 0.000 0.988 1427 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 1427 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 1428 R N 0.085 120.579 120.500 -0.009 0.000 2.873 1428 R HA 0.541 4.881 4.340 -0.000 0.000 0.264 1428 R C -0.265 176.028 176.300 -0.011 0.000 1.026 1428 R CA 0.000 56.095 56.100 -0.009 0.000 1.002 1428 R CB 1.367 31.662 30.300 -0.009 0.000 1.174 1428 R HN 0.120 nan 8.270 nan 0.000 0.488 1429 G N 2.044 110.838 108.800 -0.011 0.000 2.635 1429 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.264 1429 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.264 1429 G C -0.351 174.540 174.900 -0.016 0.000 0.583 1429 G CA 0.293 45.386 45.100 -0.013 0.000 1.071 1429 G HN 0.539 nan 8.290 nan 0.000 0.270 1430 R N 2.721 123.209 120.500 -0.019 0.000 2.564 1430 R HA 0.162 4.502 4.340 -0.000 0.000 0.282 1430 R C -0.088 176.195 176.300 -0.027 0.000 1.573 1430 R CA -0.601 55.485 56.100 -0.023 0.000 1.588 1430 R CB 0.138 30.425 30.300 -0.023 0.000 1.154 1430 R HN 0.501 nan 8.270 nan 0.000 0.606 1431 K N 2.336 122.720 120.400 -0.026 0.000 2.402 1431 K HA 0.040 4.360 4.320 -0.000 0.000 0.285 1431 K C -0.300 176.277 176.600 -0.038 0.000 1.054 1431 K CA 0.379 56.649 56.287 -0.028 0.000 1.001 1431 K CB 0.940 33.428 32.500 -0.020 0.000 0.946 1431 K HN 0.422 nan 8.250 nan 0.000 0.473 1432 E N 1.242 121.411 120.200 -0.052 0.000 2.319 1432 E HA 0.203 4.553 4.350 -0.000 0.000 0.268 1432 E C -0.282 176.266 176.600 -0.087 0.000 1.050 1432 E CA -0.287 56.068 56.400 -0.076 0.000 0.878 1432 E CB 1.602 31.240 29.700 -0.103 0.000 1.066 1432 E HN 0.512 nan 8.360 nan 0.000 0.406 1433 S N 1.160 116.800 115.700 -0.100 0.000 2.643 1433 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 1433 S C -0.978 173.582 174.600 -0.066 0.000 1.166 1433 S CA -0.592 57.569 58.200 -0.066 0.000 0.815 1433 S CB 0.348 63.555 63.200 0.012 0.000 1.139 1433 S HN 0.543 nan 8.310 nan 0.000 0.472 1434 Y N 1.412 121.811 120.300 0.164 0.000 2.457 1434 Y HA 0.227 4.776 4.550 -0.000 0.000 0.263 1434 Y C 2.451 178.488 175.900 0.229 0.000 1.164 1434 Y CA 0.489 58.793 58.100 0.340 0.000 1.274 1434 Y CB -0.006 38.590 38.460 0.228 0.000 1.097 1434 Y HN 0.603 nan 8.280 nan 0.000 0.523 1435 S N 1.450 117.257 115.700 0.179 0.000 2.414 1435 S HA -0.326 4.144 4.470 -0.000 0.000 0.238 1435 S C 2.157 176.753 174.600 -0.007 0.000 1.055 1435 S CA 2.302 60.549 58.200 0.079 0.000 1.174 1435 S CB -0.924 62.279 63.200 0.005 0.000 1.087 1435 S HN 0.700 nan 8.310 nan 0.000 0.428 1436 I N -0.397 120.021 120.570 -0.254 0.000 2.185 1436 I HA -0.306 3.864 4.170 -0.000 0.000 0.246 1436 I C 2.129 178.108 176.117 -0.230 0.000 1.088 1436 I CA 2.026 63.126 61.300 -0.332 0.000 1.347 1436 I CB -0.922 36.755 38.000 -0.538 0.000 1.041 1436 I HN 0.312 nan 8.210 nan 0.000 0.415 1437 Y N 1.468 121.855 120.300 0.145 0.000 2.163 1437 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 1437 Y C 2.827 178.824 175.900 0.163 0.000 1.136 1437 Y CA 1.375 59.568 58.100 0.155 0.000 1.147 1437 Y CB -1.066 37.503 38.460 0.181 0.000 0.987 1437 Y HN -0.035 nan 8.280 nan 0.000 0.509 1438 V N -0.574 119.525 119.914 0.308 0.000 2.332 1438 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 1438 V C 2.020 178.214 176.094 0.167 0.000 1.055 1438 V CA 2.011 64.443 62.300 0.219 0.000 1.038 1438 V CB -0.877 31.067 31.823 0.202 0.000 0.651 1438 V HN 0.442 nan 8.190 nan 0.000 0.450 1439 Y N 0.911 121.248 120.300 0.061 0.000 2.224 1439 Y HA -0.235 4.315 4.550 -0.000 0.000 0.289 1439 Y C 2.507 178.432 175.900 0.043 0.000 1.146 1439 Y CA 1.852 59.974 58.100 0.035 0.000 1.182 1439 Y CB -0.074 38.385 38.460 -0.003 0.000 0.983 1439 Y HN 0.196 nan 8.280 nan 0.000 0.524 1440 K N -0.842 119.677 120.400 0.198 0.000 2.001 1440 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 1440 K C 1.964 178.600 176.600 0.061 0.000 1.048 1440 K CA 1.714 58.081 56.287 0.134 0.000 0.932 1440 K CB -0.660 31.931 32.500 0.151 0.000 0.715 1440 K HN 0.123 nan 8.250 nan 0.000 0.437 1441 V N 2.150 122.116 119.914 0.087 0.000 2.380 1441 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 1441 V C 2.253 178.357 176.094 0.017 0.000 1.063 1441 V CA 1.565 63.902 62.300 0.061 0.000 1.055 1441 V CB -0.504 31.375 31.823 0.094 0.000 0.657 1441 V HN 0.276 nan 8.190 nan 0.000 0.455 1442 L N 0.188 121.399 121.223 -0.020 0.000 1.961 1442 L HA -0.110 4.229 4.340 -0.000 0.000 0.210 1442 L C 2.416 179.244 176.870 -0.070 0.000 1.072 1442 L CA 2.028 56.842 54.840 -0.044 0.000 0.749 1442 L CB -0.892 41.057 42.059 -0.184 0.000 0.889 1442 L HN 0.096 nan 8.230 nan 0.000 0.432 1443 K N -0.035 120.251 120.400 -0.190 0.000 2.147 1443 K HA -0.231 4.089 4.320 -0.000 0.000 0.205 1443 K C 2.053 178.608 176.600 -0.076 0.000 1.049 1443 K CA 1.605 57.811 56.287 -0.136 0.000 0.936 1443 K CB -0.596 31.824 32.500 -0.132 0.000 0.722 1443 K HN 0.658 nan 8.250 nan 0.000 0.446 1444 Q N 1.153 120.917 119.800 -0.059 0.000 2.308 1444 Q HA -0.149 4.191 4.340 -0.000 0.000 0.209 1444 Q C 1.272 177.203 176.000 -0.115 0.000 0.985 1444 Q CA 1.684 57.455 55.803 -0.053 0.000 0.881 1444 Q CB 0.221 28.946 28.738 -0.023 0.000 0.917 1444 Q HN 0.201 nan 8.270 nan 0.000 0.443 1445 V N -4.685 115.100 119.914 -0.215 0.000 3.392 1445 V HA 0.296 4.416 4.120 -0.000 0.000 0.294 1445 V C -0.432 175.229 176.094 -0.721 0.000 1.561 1445 V CA -0.593 61.452 62.300 -0.425 0.000 1.056 1445 V CB 0.640 32.168 31.823 -0.490 0.000 0.882 1445 V HN 0.262 nan 8.190 nan 0.000 0.440 1446 H N 0.469 119.508 119.070 -0.052 0.000 2.562 1446 H HA 0.360 4.916 4.556 -0.000 0.000 0.230 1446 H C -2.704 172.582 175.328 -0.071 0.000 1.415 1446 H CA -1.095 54.918 56.048 -0.057 0.000 1.454 1446 H CB 1.412 31.133 29.762 -0.069 0.000 1.716 1446 H HN 0.253 nan 8.280 nan 0.000 0.538 1447 P HA -0.068 nan 4.420 nan 0.000 0.222 1447 P C 0.352 177.663 177.300 0.019 0.000 1.147 1447 P CA 1.134 64.236 63.100 0.005 0.000 0.790 1447 P CB 0.496 32.197 31.700 0.003 0.000 0.780 1448 D N -0.519 119.900 120.400 0.032 0.000 3.123 1448 D HA 0.181 4.821 4.640 -0.000 0.000 0.305 1448 D C -0.382 175.930 176.300 0.020 0.000 1.373 1448 D CA 0.302 54.318 54.000 0.027 0.000 0.889 1448 D CB 0.243 41.058 40.800 0.025 0.000 1.070 1448 D HN -0.001 nan 8.370 nan 0.000 0.494 1449 T N -0.233 114.325 114.554 0.007 0.000 3.548 1449 T HA 0.431 4.781 4.350 -0.000 0.000 0.329 1449 T C 0.294 174.967 174.700 -0.045 0.000 0.960 1449 T CA -0.754 61.333 62.100 -0.023 0.000 1.041 1449 T CB 1.905 70.744 68.868 -0.048 0.000 1.065 1449 T HN 0.135 nan 8.240 nan 0.000 0.459 1450 G N 1.369 110.159 108.800 -0.015 0.000 2.504 1450 G HA2 0.681 4.641 3.960 -0.000 0.000 0.288 1450 G HA3 0.681 4.641 3.960 -0.000 0.000 0.288 1450 G C -0.958 173.947 174.900 0.008 0.000 1.182 1450 G CA -0.506 44.604 45.100 0.017 0.000 0.894 1450 G HN 0.664 nan 8.290 nan 0.000 0.521 1451 I N 0.820 121.430 120.570 0.068 0.000 2.410 1451 I HA 0.396 4.566 4.170 -0.000 0.000 0.286 1451 I C 0.683 176.851 176.117 0.086 0.000 1.009 1451 I CA -0.636 60.700 61.300 0.060 0.000 1.111 1451 I CB 1.320 39.363 38.000 0.072 0.000 1.262 1451 I HN 0.566 nan 8.210 nan 0.000 0.443 1452 S N 4.353 120.082 115.700 0.048 0.000 2.587 1452 S HA 0.067 4.537 4.470 -0.000 0.000 0.260 1452 S C 1.391 176.019 174.600 0.047 0.000 1.353 1452 S CA 0.581 58.806 58.200 0.042 0.000 0.995 1452 S CB 0.878 64.093 63.200 0.023 0.000 0.912 1452 S HN 0.831 nan 8.310 nan 0.000 0.568 1453 S N 1.656 117.378 115.700 0.036 0.000 2.343 1453 S HA -0.160 4.310 4.470 -0.000 0.000 0.219 1453 S C 1.831 176.451 174.600 0.034 0.000 1.033 1453 S CA 1.623 59.843 58.200 0.033 0.000 1.014 1453 S CB -0.796 62.417 63.200 0.021 0.000 0.915 1453 S HN 0.781 nan 8.310 nan 0.000 0.435 1454 K N 0.873 121.289 120.400 0.027 0.000 2.103 1454 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 1454 K C 2.451 179.069 176.600 0.029 0.000 1.048 1454 K CA 1.191 57.494 56.287 0.026 0.000 0.930 1454 K CB -0.487 32.023 32.500 0.018 0.000 0.716 1454 K HN 0.502 nan 8.250 nan 0.000 0.444 1455 A N 1.227 124.063 122.820 0.027 0.000 1.902 1455 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 1455 A C 2.103 179.712 177.584 0.041 0.000 1.181 1455 A CA 1.612 53.664 52.037 0.024 0.000 0.623 1455 A CB -0.389 18.620 19.000 0.016 0.000 0.818 1455 A HN 0.253 nan 8.150 nan 0.000 0.443 1456 M N 0.473 120.108 119.600 0.058 0.000 2.229 1456 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 1456 M C 1.853 178.202 176.300 0.083 0.000 1.063 1456 M CA 1.540 56.889 55.300 0.082 0.000 1.114 1456 M CB -0.916 31.739 32.600 0.092 0.000 1.387 1456 M HN 0.287 nan 8.290 nan 0.000 0.420 1457 G N -0.198 108.641 108.800 0.065 0.000 2.443 1457 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.219 1457 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.219 1457 G C 1.535 176.479 174.900 0.074 0.000 1.131 1457 G CA 0.936 46.076 45.100 0.066 0.000 0.775 1457 G HN 0.535 nan 8.290 nan 0.000 0.547 1458 I N 0.408 121.017 120.570 0.065 0.000 2.400 1458 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 1458 I C 2.556 178.734 176.117 0.102 0.000 1.109 1458 I CA 0.488 61.829 61.300 0.069 0.000 1.425 1458 I CB -0.092 37.930 38.000 0.037 0.000 1.094 1458 I HN 0.066 nan 8.210 nan 0.000 0.425 1459 M N 0.256 119.910 119.600 0.090 0.000 2.358 1459 M HA -0.182 4.298 4.480 -0.000 0.000 0.264 1459 M C 1.668 178.076 176.300 0.181 0.000 1.064 1459 M CA 1.661 57.035 55.300 0.123 0.000 1.093 1459 M CB -1.698 30.959 32.600 0.095 0.000 1.401 1459 M HN 0.290 nan 8.290 nan 0.000 0.440 1460 N N -0.069 118.724 118.700 0.156 0.000 2.173 1460 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 1460 N C 1.699 177.289 175.510 0.133 0.000 1.025 1460 N CA 1.415 54.566 53.050 0.168 0.000 0.852 1460 N CB 0.067 38.653 38.487 0.165 0.000 0.998 1460 N HN 0.189 nan 8.380 nan 0.000 0.427 1461 S N 0.288 116.064 115.700 0.126 0.000 2.383 1461 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 1461 S C 1.526 176.193 174.600 0.111 0.000 1.030 1461 S CA 0.810 59.073 58.200 0.105 0.000 1.002 1461 S CB -0.389 62.870 63.200 0.097 0.000 0.829 1461 S HN 0.325 nan 8.310 nan 0.000 0.467 1462 F N 2.753 122.702 119.950 -0.002 0.000 2.014 1462 F HA -0.151 4.376 4.527 -0.000 0.000 0.295 1462 F C 2.240 178.010 175.800 -0.049 0.000 1.145 1462 F CA 1.278 59.268 58.000 -0.017 0.000 1.178 1462 F CB -0.951 38.038 39.000 -0.017 0.000 0.972 1462 F HN -0.041 nan 8.300 nan 0.000 0.476 1463 V N 1.430 121.255 119.914 -0.148 0.000 2.278 1463 V HA -0.409 3.711 4.120 -0.000 0.000 0.251 1463 V C 2.327 178.212 176.094 -0.349 0.000 1.062 1463 V CA 2.331 64.385 62.300 -0.410 0.000 1.038 1463 V CB -0.979 30.470 31.823 -0.623 0.000 0.646 1463 V HN 0.437 nan 8.190 nan 0.000 0.447 1464 N N -0.134 118.458 118.700 -0.180 0.000 2.106 1464 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 1464 N C 1.735 177.253 175.510 0.013 0.000 1.029 1464 N CA 1.636 54.673 53.050 -0.021 0.000 0.848 1464 N CB -0.570 37.949 38.487 0.054 0.000 1.007 1464 N HN 0.573 nan 8.380 nan 0.000 0.423 1465 D N 1.561 121.928 120.400 -0.055 0.000 2.120 1465 D HA -0.148 4.492 4.640 -0.000 0.000 0.191 1465 D C 1.966 178.199 176.300 -0.112 0.000 0.994 1465 D CA 0.954 54.917 54.000 -0.062 0.000 0.838 1465 D CB -0.176 40.583 40.800 -0.068 0.000 0.976 1465 D HN -0.008 nan 8.370 nan 0.000 0.447 1466 I N 0.584 120.987 120.570 -0.278 0.000 2.151 1466 I HA -0.240 3.930 4.170 -0.000 0.000 0.243 1466 I C 2.602 178.613 176.117 -0.177 0.000 1.080 1466 I CA 0.827 61.951 61.300 -0.293 0.000 1.339 1466 I CB -1.698 35.981 38.000 -0.535 0.000 1.039 1466 I HN 0.102 nan 8.210 nan 0.000 0.409 1467 F N 2.396 122.196 119.950 -0.250 0.000 2.063 1467 F HA -0.351 4.176 4.527 -0.000 0.000 0.298 1467 F C 2.624 178.361 175.800 -0.105 0.000 1.109 1467 F CA 2.585 60.489 58.000 -0.160 0.000 1.212 1467 F CB -0.315 38.608 39.000 -0.128 0.000 0.973 1467 F HN 0.149 nan 8.300 nan 0.000 0.480 1468 E N 0.734 120.986 120.200 0.086 0.000 2.038 1468 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 1468 E C 2.259 178.784 176.600 -0.126 0.000 1.000 1468 E CA 2.116 58.525 56.400 0.014 0.000 0.803 1468 E CB -0.483 29.270 29.700 0.090 0.000 0.750 1468 E HN 0.499 nan 8.360 nan 0.000 0.448 1469 R N 0.184 120.616 120.500 -0.113 0.000 2.096 1469 R HA -0.128 4.212 4.340 -0.000 0.000 0.240 1469 R C 2.682 178.890 176.300 -0.155 0.000 1.139 1469 R CA 1.831 57.864 56.100 -0.113 0.000 0.952 1469 R CB -0.693 29.549 30.300 -0.098 0.000 0.854 1469 R HN 0.315 nan 8.270 nan 0.000 0.436 1470 I N 0.750 121.193 120.570 -0.213 0.000 2.113 1470 I HA -0.277 3.893 4.170 -0.000 0.000 0.238 1470 I C 2.699 178.655 176.117 -0.268 0.000 1.070 1470 I CA 1.469 62.630 61.300 -0.232 0.000 1.332 1470 I CB -0.628 37.214 38.000 -0.263 0.000 1.044 1470 I HN 0.229 nan 8.210 nan 0.000 0.402 1471 A N -0.256 122.319 122.820 -0.409 0.000 1.940 1471 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 1471 A C 2.487 179.942 177.584 -0.216 0.000 1.176 1471 A CA 2.266 54.090 52.037 -0.356 0.000 0.631 1471 A CB -0.763 17.931 19.000 -0.510 0.000 0.814 1471 A HN 0.434 nan 8.150 nan 0.000 0.446 1472 S N -0.676 114.912 115.700 -0.187 0.000 2.343 1472 S HA -0.215 4.255 4.470 -0.000 0.000 0.219 1472 S C 2.106 176.627 174.600 -0.132 0.000 1.033 1472 S CA 1.899 60.021 58.200 -0.129 0.000 1.014 1472 S CB -0.324 62.818 63.200 -0.097 0.000 0.915 1472 S HN 0.655 nan 8.310 nan 0.000 0.435 1473 E N 1.320 121.443 120.200 -0.128 0.000 2.051 1473 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 1473 E C 2.020 178.534 176.600 -0.144 0.000 0.991 1473 E CA 1.583 57.911 56.400 -0.119 0.000 0.799 1473 E CB -0.810 28.837 29.700 -0.088 0.000 0.748 1473 E HN 0.467 nan 8.360 nan 0.000 0.449 1474 A N 0.449 123.185 122.820 -0.141 0.000 1.873 1474 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 1474 A C 2.478 179.980 177.584 -0.137 0.000 1.193 1474 A CA 3.122 55.080 52.037 -0.132 0.000 0.629 1474 A CB -1.341 17.576 19.000 -0.138 0.000 0.826 1474 A HN 0.490 nan 8.150 nan 0.000 0.447 1475 S N -0.490 115.127 115.700 -0.139 0.000 2.368 1475 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 1475 S C 2.066 176.565 174.600 -0.168 0.000 1.030 1475 S CA 1.333 59.459 58.200 -0.124 0.000 0.999 1475 S CB -0.517 62.618 63.200 -0.109 0.000 0.844 1475 S HN 0.604 nan 8.310 nan 0.000 0.459 1476 R N 0.875 121.238 120.500 -0.230 0.000 2.096 1476 R HA -0.028 4.312 4.340 -0.000 0.000 0.240 1476 R C 2.398 178.318 176.300 -0.633 0.000 1.139 1476 R CA 1.721 57.586 56.100 -0.393 0.000 0.952 1476 R CB -0.590 29.512 30.300 -0.329 0.000 0.854 1476 R HN 0.489 nan 8.270 nan 0.000 0.436 1477 L N -0.044 120.934 121.223 -0.409 0.000 1.989 1477 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 1477 L C 2.709 179.466 176.870 -0.189 0.000 1.071 1477 L CA 1.498 56.158 54.840 -0.300 0.000 0.749 1477 L CB -0.633 41.353 42.059 -0.122 0.000 0.890 1477 L HN 0.357 nan 8.230 nan 0.000 0.431 1478 A N -0.664 122.082 122.820 -0.124 0.000 1.892 1478 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 1478 A C 2.074 179.642 177.584 -0.028 0.000 1.188 1478 A CA 2.302 54.307 52.037 -0.054 0.000 0.631 1478 A CB -1.030 17.946 19.000 -0.039 0.000 0.822 1478 A HN 0.550 nan 8.150 nan 0.000 0.447 1479 H N -1.491 117.481 119.070 -0.162 0.000 2.289 1479 H HA -0.224 4.332 4.556 -0.000 0.000 0.296 1479 H C 1.845 177.193 175.328 0.033 0.000 1.091 1479 H CA 2.610 58.600 56.048 -0.097 0.000 1.274 1479 H CB -0.360 29.312 29.762 -0.149 0.000 1.364 1479 H HN 0.568 nan 8.280 nan 0.000 0.490 1480 Y N 0.214 120.530 120.300 0.027 0.000 2.207 1480 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 1480 Y C 1.722 177.580 175.900 -0.070 0.000 1.156 1480 Y CA 1.119 59.198 58.100 -0.035 0.000 1.182 1480 Y CB -0.559 37.907 38.460 0.009 0.000 0.979 1480 Y HN 0.357 nan 8.280 nan 0.000 0.521 1481 N N 0.858 119.618 118.700 0.100 0.000 2.346 1481 N HA 0.014 4.754 4.740 -0.000 0.000 0.225 1481 N C -0.210 175.294 175.510 -0.009 0.000 1.144 1481 N CA 0.034 53.106 53.050 0.038 0.000 0.837 1481 N CB -0.121 38.389 38.487 0.038 0.000 1.069 1481 N HN 0.264 nan 8.380 nan 0.000 0.487 1482 K N 0.763 121.133 120.400 -0.051 0.000 3.264 1482 K HA -0.228 4.092 4.320 -0.000 0.000 0.267 1482 K C -0.212 176.366 176.600 -0.036 0.000 0.886 1482 K CA 0.716 56.959 56.287 -0.073 0.000 0.665 1482 K CB -0.688 31.774 32.500 -0.063 0.000 1.447 1482 K HN 0.206 nan 8.250 nan 0.000 0.464 1483 R N -0.210 120.276 120.500 -0.025 0.000 2.540 1483 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 1483 R C 0.659 176.955 176.300 -0.005 0.000 0.980 1483 R CA -0.466 55.626 56.100 -0.012 0.000 0.966 1483 R CB 1.608 31.902 30.300 -0.011 0.000 1.106 1483 R HN 0.088 nan 8.270 nan 0.000 0.480 1484 S N -0.171 115.528 115.700 -0.003 0.000 2.568 1484 S HA 0.121 4.591 4.470 -0.000 0.000 0.232 1484 S C 0.013 174.613 174.600 -0.001 0.000 0.975 1484 S CA -0.240 57.961 58.200 0.003 0.000 0.949 1484 S CB 0.608 63.810 63.200 0.003 0.000 0.829 1484 S HN 0.508 nan 8.310 nan 0.000 0.479 1485 T N 2.076 116.627 114.554 -0.006 0.000 2.886 1485 T HA 0.501 4.851 4.350 -0.000 0.000 0.292 1485 T C -0.594 174.093 174.700 -0.020 0.000 1.012 1485 T CA -0.402 61.691 62.100 -0.011 0.000 0.982 1485 T CB 1.594 70.457 68.868 -0.008 0.000 1.018 1485 T HN 0.113 nan 8.240 nan 0.000 0.451 1486 I N 3.853 124.407 120.570 -0.027 0.000 2.297 1486 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 1486 I C 1.018 177.111 176.117 -0.041 0.000 1.033 1486 I CA -0.256 61.019 61.300 -0.041 0.000 1.253 1486 I CB 0.924 38.893 38.000 -0.052 0.000 1.396 1486 I HN 0.731 nan 8.210 nan 0.000 0.476 1487 T N 1.060 115.590 114.554 -0.040 0.000 2.905 1487 T HA 0.233 4.583 4.350 -0.000 0.000 0.283 1487 T C 1.275 175.948 174.700 -0.045 0.000 1.031 1487 T CA -0.046 62.032 62.100 -0.037 0.000 1.002 1487 T CB 1.615 70.469 68.868 -0.024 0.000 1.200 1487 T HN 0.534 nan 8.240 nan 0.000 0.560 1488 S N 0.458 116.134 115.700 -0.041 0.000 2.400 1488 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 1488 S C 2.086 176.666 174.600 -0.034 0.000 1.025 1488 S CA 1.205 59.380 58.200 -0.042 0.000 0.993 1488 S CB -0.793 62.386 63.200 -0.035 0.000 0.808 1488 S HN 0.830 nan 8.310 nan 0.000 0.478 1489 R N 1.769 122.253 120.500 -0.025 0.000 2.094 1489 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 1489 R C 2.059 178.344 176.300 -0.026 0.000 1.137 1489 R CA 2.153 58.241 56.100 -0.019 0.000 0.943 1489 R CB -0.775 29.518 30.300 -0.013 0.000 0.850 1489 R HN 0.433 nan 8.270 nan 0.000 0.433 1490 E N -0.482 119.698 120.200 -0.035 0.000 2.153 1490 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 1490 E C 1.945 178.510 176.600 -0.059 0.000 0.988 1490 E CA 1.307 57.680 56.400 -0.046 0.000 0.811 1490 E CB -0.154 29.511 29.700 -0.057 0.000 0.746 1490 E HN 0.171 nan 8.360 nan 0.000 0.466 1491 V N 0.714 120.590 119.914 -0.064 0.000 2.407 1491 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 1491 V C 2.438 178.496 176.094 -0.060 0.000 1.055 1491 V CA 1.988 64.241 62.300 -0.078 0.000 1.049 1491 V CB -0.444 31.330 31.823 -0.082 0.000 0.662 1491 V HN 0.301 nan 8.190 nan 0.000 0.455 1492 Q N -0.452 119.323 119.800 -0.041 0.000 2.079 1492 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 1492 Q C 2.309 178.295 176.000 -0.023 0.000 0.974 1492 Q CA 2.121 57.908 55.803 -0.027 0.000 0.840 1492 Q CB -0.125 28.603 28.738 -0.016 0.000 0.898 1492 Q HN 0.626 nan 8.270 nan 0.000 0.430 1493 T N 0.647 115.187 114.554 -0.023 0.000 2.674 1493 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 1493 T C 1.775 176.461 174.700 -0.023 0.000 1.039 1493 T CA 1.284 63.375 62.100 -0.015 0.000 1.150 1493 T CB -0.471 68.393 68.868 -0.008 0.000 0.864 1493 T HN 0.485 nan 8.240 nan 0.000 0.427 1494 A N 0.993 123.788 122.820 -0.042 0.000 1.903 1494 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 1494 A C 2.585 180.139 177.584 -0.049 0.000 1.191 1494 A CA 1.904 53.907 52.037 -0.056 0.000 0.638 1494 A CB -1.276 17.671 19.000 -0.088 0.000 0.823 1494 A HN 0.354 nan 8.150 nan 0.000 0.451 1495 V N 0.012 119.896 119.914 -0.049 0.000 2.287 1495 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 1495 V C 2.718 178.799 176.094 -0.023 0.000 1.053 1495 V CA 2.348 64.624 62.300 -0.040 0.000 1.027 1495 V CB -0.763 31.040 31.823 -0.033 0.000 0.646 1495 V HN 0.538 nan 8.190 nan 0.000 0.447 1496 R N -0.569 119.922 120.500 -0.015 0.000 2.091 1496 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 1496 R C 2.244 178.540 176.300 -0.006 0.000 1.136 1496 R CA 1.440 57.536 56.100 -0.007 0.000 0.959 1496 R CB -0.513 29.786 30.300 -0.002 0.000 0.856 1496 R HN 0.431 nan 8.270 nan 0.000 0.437 1497 L N 0.517 121.736 121.223 -0.007 0.000 2.275 1497 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 1497 L C 2.159 179.025 176.870 -0.008 0.000 1.119 1497 L CA 0.870 55.708 54.840 -0.002 0.000 0.790 1497 L CB -0.104 41.958 42.059 0.004 0.000 0.919 1497 L HN 0.204 nan 8.230 nan 0.000 0.443 1498 L N -1.232 119.980 121.223 -0.018 0.000 2.316 1498 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 1498 L C 0.793 177.654 176.870 -0.014 0.000 1.070 1498 L CA 0.062 54.889 54.840 -0.022 0.000 0.820 1498 L CB 0.176 42.210 42.059 -0.042 0.000 0.992 1498 L HN 0.080 nan 8.230 nan 0.000 0.466 1499 L N -0.087 121.129 121.223 -0.012 0.000 2.379 1499 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 1499 L C -2.086 174.780 176.870 -0.006 0.000 1.084 1499 L CA -1.930 52.908 54.840 -0.004 0.000 0.802 1499 L CB 0.256 42.313 42.059 -0.002 0.000 1.175 1499 L HN -0.195 nan 8.230 nan 0.000 0.448 1500 P HA 0.093 nan 4.420 nan 0.000 0.275 1500 P C 0.656 177.941 177.300 -0.024 0.000 1.270 1500 P CA -0.179 62.913 63.100 -0.012 0.000 0.791 1500 P CB 0.445 32.138 31.700 -0.011 0.000 1.089 1501 G N 0.335 109.119 108.800 -0.027 0.000 2.976 1501 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.211 1501 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.211 1501 G C 1.398 176.260 174.900 -0.064 0.000 1.319 1501 G CA 1.236 46.314 45.100 -0.036 0.000 0.773 1501 G HN 0.528 nan 8.290 nan 0.000 0.769 1502 E N -0.360 119.780 120.200 -0.101 0.000 2.160 1502 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 1502 E C 2.489 178.911 176.600 -0.295 0.000 0.991 1502 E CA 0.508 56.784 56.400 -0.207 0.000 0.810 1502 E CB -0.386 29.174 29.700 -0.233 0.000 0.742 1502 E HN 0.276 nan 8.360 nan 0.000 0.466 1503 L N -0.058 121.063 121.223 -0.171 0.000 2.042 1503 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 1503 L C 2.142 178.981 176.870 -0.052 0.000 1.076 1503 L CA 2.134 56.907 54.840 -0.111 0.000 0.749 1503 L CB -1.080 40.956 42.059 -0.039 0.000 0.893 1503 L HN 0.206 nan 8.230 nan 0.000 0.432 1504 A N -1.103 121.695 122.820 -0.036 0.000 1.898 1504 A HA -0.248 4.071 4.320 -0.000 0.000 0.216 1504 A C 2.395 179.989 177.584 0.017 0.000 1.181 1504 A CA 1.772 53.806 52.037 -0.005 0.000 0.620 1504 A CB -0.526 18.469 19.000 -0.008 0.000 0.819 1504 A HN 0.420 nan 8.150 nan 0.000 0.442 1505 K N -0.627 119.775 120.400 0.003 0.000 2.000 1505 K HA -0.275 4.045 4.320 -0.000 0.000 0.218 1505 K C 1.911 178.614 176.600 0.171 0.000 1.053 1505 K CA 2.230 58.557 56.287 0.066 0.000 0.946 1505 K CB -0.458 32.072 32.500 0.051 0.000 0.723 1505 K HN 0.782 nan 8.250 nan 0.000 0.446 1506 H N -1.012 118.064 119.070 0.011 0.000 2.357 1506 H HA -0.065 4.490 4.556 -0.000 0.000 0.301 1506 H C 2.105 177.441 175.328 0.013 0.000 1.082 1506 H CA 0.487 56.543 56.048 0.013 0.000 1.342 1506 H CB 0.004 29.775 29.762 0.016 0.000 1.389 1506 H HN 0.421 nan 8.280 nan 0.000 0.511 1507 A N 0.877 123.782 122.820 0.141 0.000 1.940 1507 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 1507 A C 2.632 180.247 177.584 0.052 0.000 1.176 1507 A CA 1.469 53.553 52.037 0.078 0.000 0.631 1507 A CB -0.794 18.235 19.000 0.048 0.000 0.814 1507 A HN 0.198 nan 8.150 nan 0.000 0.446 1508 V N -0.429 119.515 119.914 0.050 0.000 2.307 1508 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 1508 V C 2.854 178.968 176.094 0.032 0.000 1.045 1508 V CA 2.283 64.602 62.300 0.032 0.000 1.024 1508 V CB -0.727 31.114 31.823 0.029 0.000 0.651 1508 V HN 0.714 nan 8.190 nan 0.000 0.449 1509 S N -0.554 115.174 115.700 0.045 0.000 2.359 1509 S HA -0.259 4.211 4.470 -0.000 0.000 0.224 1509 S C 2.036 176.648 174.600 0.019 0.000 1.035 1509 S CA 1.836 60.052 58.200 0.027 0.000 1.018 1509 S CB -0.319 62.890 63.200 0.015 0.000 0.876 1509 S HN 0.614 nan 8.310 nan 0.000 0.448 1510 E N 0.540 120.757 120.200 0.028 0.000 2.085 1510 E HA -0.072 4.277 4.350 -0.000 0.000 0.194 1510 E C 2.242 178.854 176.600 0.021 0.000 0.994 1510 E CA 1.226 57.641 56.400 0.024 0.000 0.801 1510 E CB -1.112 28.610 29.700 0.037 0.000 0.743 1510 E HN 0.649 nan 8.360 nan 0.000 0.453 1511 G N 1.057 109.868 108.800 0.018 0.000 2.453 1511 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 1511 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 1511 G C 1.728 176.633 174.900 0.008 0.000 1.201 1511 G CA 2.081 47.185 45.100 0.007 0.000 0.784 1511 G HN 0.394 nan 8.290 nan 0.000 0.545 1512 T N 0.039 114.600 114.554 0.011 0.000 2.803 1512 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 1512 T C 2.115 176.826 174.700 0.019 0.000 1.052 1512 T CA 1.724 63.832 62.100 0.013 0.000 1.136 1512 T CB -0.178 68.697 68.868 0.013 0.000 0.864 1512 T HN 0.482 nan 8.240 nan 0.000 0.467 1513 K N 1.736 122.147 120.400 0.018 0.000 2.097 1513 K HA 0.123 4.443 4.320 -0.000 0.000 0.205 1513 K C 2.511 179.130 176.600 0.032 0.000 1.050 1513 K CA 0.975 57.274 56.287 0.021 0.000 0.938 1513 K CB -0.514 31.994 32.500 0.014 0.000 0.718 1513 K HN 0.355 nan 8.250 nan 0.000 0.442 1514 A N 1.032 123.871 122.820 0.031 0.000 1.832 1514 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 1514 A C 2.241 179.865 177.584 0.067 0.000 1.200 1514 A CA 1.553 53.616 52.037 0.044 0.000 0.610 1514 A CB -1.177 17.838 19.000 0.026 0.000 0.842 1514 A HN 0.204 nan 8.150 nan 0.000 0.444 1515 V N -0.002 119.938 119.914 0.043 0.000 2.439 1515 V HA -0.267 3.852 4.120 -0.000 0.000 0.253 1515 V C 2.471 178.633 176.094 0.114 0.000 1.074 1515 V CA 3.070 65.407 62.300 0.062 0.000 1.076 1515 V CB -0.992 30.843 31.823 0.020 0.000 0.664 1515 V HN 0.681 nan 8.190 nan 0.000 0.461 1516 T N -0.309 114.291 114.554 0.075 0.000 2.588 1516 T HA -0.246 4.104 4.350 -0.000 0.000 0.261 1516 T C 1.865 176.610 174.700 0.076 0.000 1.069 1516 T CA 2.148 64.287 62.100 0.065 0.000 1.172 1516 T CB -0.321 68.571 68.868 0.040 0.000 0.863 1516 T HN 0.572 nan 8.240 nan 0.000 0.408 1517 K N -0.372 120.071 120.400 0.071 0.000 2.113 1517 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 1517 K C 2.185 178.833 176.600 0.080 0.000 1.047 1517 K CA 1.646 57.969 56.287 0.061 0.000 0.928 1517 K CB -0.386 32.148 32.500 0.056 0.000 0.716 1517 K HN 0.477 nan 8.250 nan 0.000 0.446 1518 Y N 1.146 121.450 120.300 0.006 0.000 2.256 1518 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 1518 Y C 1.896 177.799 175.900 0.005 0.000 1.155 1518 Y CA 2.115 60.218 58.100 0.006 0.000 1.203 1518 Y CB -0.121 38.343 38.460 0.007 0.000 0.980 1518 Y HN 0.063 nan 8.280 nan 0.000 0.530 1519 T N -1.610 113.003 114.554 0.099 0.000 2.939 1519 T HA -0.045 4.305 4.350 -0.000 0.000 0.254 1519 T C 1.423 176.101 174.700 -0.038 0.000 1.041 1519 T CA 1.060 63.170 62.100 0.017 0.000 1.142 1519 T CB -0.274 68.650 68.868 0.093 0.000 0.874 1519 T HN 0.093 nan 8.240 nan 0.000 0.452 1520 S N 1.915 117.608 115.700 -0.010 0.000 3.237 1520 S HA 0.106 4.576 4.470 -0.000 0.000 0.255 1520 S C 1.195 175.770 174.600 -0.041 0.000 1.127 1520 S CA 0.290 58.479 58.200 -0.017 0.000 1.254 1520 S CB -0.678 62.521 63.200 -0.001 0.000 1.022 1520 S HN 0.662 nan 8.310 nan 0.000 0.477 1521 S N -0.141 115.511 115.700 -0.079 0.000 6.155 1521 S HA 0.296 4.766 4.470 -0.000 0.000 0.106 1521 S C -0.429 174.091 174.600 -0.134 0.000 1.181 1521 S CA -0.664 57.479 58.200 -0.096 0.000 1.352 1521 S CB 0.732 63.867 63.200 -0.108 0.000 2.017 1521 S HN 0.456 nan 8.310 nan 0.000 0.611 1522 K N 0.000 120.258 120.400 -0.237 0.000 2.780 1522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1522 K CA 0.000 56.121 56.287 -0.277 0.000 0.838 1522 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543