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 1p3k_1_H DATA FIRST_RESID 1429 DATA SEQUENCE SRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 1429 S HA 0.000 nan 4.470 nan 0.000 0.327 1429 S C 0.000 174.591 174.600 -0.015 0.000 1.055 1429 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1429 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1430 R N 1.822 122.311 120.500 -0.017 0.000 3.651 1430 R HA -0.120 4.220 4.340 -0.000 0.000 0.201 1430 R C -0.844 175.441 176.300 -0.025 0.000 0.627 1430 R CA 0.868 56.955 56.100 -0.021 0.000 0.952 1430 R CB -0.120 30.167 30.300 -0.022 0.000 1.005 1430 R HN 0.280 nan 8.270 nan 0.000 0.327 1431 K N 4.386 124.769 120.400 -0.029 0.000 2.646 1431 K HA 0.114 4.434 4.320 -0.000 0.000 0.210 1431 K C -0.582 175.990 176.600 -0.047 0.000 1.020 1431 K CA -0.336 55.931 56.287 -0.034 0.000 1.040 1431 K CB 0.786 33.271 32.500 -0.024 0.000 1.253 1431 K HN 0.578 nan 8.250 nan 0.000 0.532 1432 E N 0.689 120.849 120.200 -0.067 0.000 2.461 1432 E HA 0.036 4.385 4.350 -0.000 0.000 0.263 1432 E C -0.052 176.479 176.600 -0.116 0.000 1.143 1432 E CA 0.533 56.875 56.400 -0.096 0.000 0.994 1432 E CB 0.628 30.245 29.700 -0.138 0.000 0.973 1432 E HN 0.486 nan 8.360 nan 0.000 0.457 1433 S N 0.160 115.775 115.700 -0.142 0.000 2.608 1433 S HA 0.118 4.588 4.470 -0.000 0.000 0.285 1433 S C -0.860 173.695 174.600 -0.076 0.000 1.108 1433 S CA -0.738 57.389 58.200 -0.121 0.000 0.858 1433 S CB 0.027 63.220 63.200 -0.012 0.000 1.077 1433 S HN 0.507 nan 8.310 nan 0.000 0.450 1434 Y N 2.320 122.702 120.300 0.136 0.000 2.578 1434 Y HA 0.231 4.781 4.550 -0.000 0.000 0.297 1434 Y C 2.514 178.569 175.900 0.257 0.000 1.176 1434 Y CA 0.558 58.816 58.100 0.264 0.000 1.315 1434 Y CB -0.441 38.109 38.460 0.150 0.000 1.031 1434 Y HN 0.860 nan 8.280 nan 0.000 0.524 1435 A N 1.263 124.226 122.820 0.238 0.000 1.940 1435 A HA -0.277 4.043 4.320 -0.000 0.000 0.221 1435 A C 2.162 179.808 177.584 0.104 0.000 1.190 1435 A CA 2.441 54.571 52.037 0.154 0.000 0.647 1435 A CB -1.100 17.947 19.000 0.080 0.000 0.821 1435 A HN 0.689 nan 8.150 nan 0.000 0.457 1436 I N -4.351 116.184 120.570 -0.059 0.000 2.333 1436 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 1436 I C 2.288 178.327 176.117 -0.129 0.000 1.106 1436 I CA 1.360 62.547 61.300 -0.188 0.000 1.411 1436 I CB -0.795 36.943 38.000 -0.438 0.000 1.082 1436 I HN 0.291 nan 8.210 nan 0.000 0.420 1437 Y N 1.524 121.910 120.300 0.143 0.000 2.352 1437 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 1437 Y C 2.662 178.648 175.900 0.142 0.000 1.136 1437 Y CA 0.877 59.061 58.100 0.141 0.000 1.227 1437 Y CB -1.030 37.524 38.460 0.156 0.000 0.991 1437 Y HN -0.031 nan 8.280 nan 0.000 0.545 1438 V N -0.757 119.340 119.914 0.304 0.000 2.270 1438 V HA -0.321 3.799 4.120 -0.000 0.000 0.245 1438 V C 2.047 178.235 176.094 0.157 0.000 1.043 1438 V CA 1.910 64.338 62.300 0.214 0.000 1.014 1438 V CB -0.838 31.112 31.823 0.211 0.000 0.645 1438 V HN 0.411 nan 8.190 nan 0.000 0.447 1439 Y N 1.082 121.420 120.300 0.063 0.000 2.165 1439 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 1439 Y C 2.534 178.454 175.900 0.032 0.000 1.155 1439 Y CA 1.944 60.064 58.100 0.033 0.000 1.164 1439 Y CB -0.131 38.330 38.460 0.001 0.000 0.978 1439 Y HN 0.182 nan 8.280 nan 0.000 0.513 1440 K N -0.904 119.599 120.400 0.173 0.000 2.057 1440 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 1440 K C 1.935 178.553 176.600 0.029 0.000 1.049 1440 K CA 1.696 58.048 56.287 0.108 0.000 0.931 1440 K CB -0.436 32.139 32.500 0.124 0.000 0.714 1440 K HN 0.194 nan 8.250 nan 0.000 0.440 1441 V N 1.730 121.671 119.914 0.044 0.000 2.427 1441 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 1441 V C 2.155 178.222 176.094 -0.046 0.000 1.051 1441 V CA 1.217 63.526 62.300 0.015 0.000 1.048 1441 V CB -0.401 31.450 31.823 0.047 0.000 0.666 1441 V HN 0.271 nan 8.190 nan 0.000 0.456 1442 L N 0.169 121.336 121.223 -0.093 0.000 2.187 1442 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 1442 L C 2.169 178.943 176.870 -0.161 0.000 1.100 1442 L CA 1.931 56.687 54.840 -0.141 0.000 0.765 1442 L CB -0.624 41.284 42.059 -0.250 0.000 0.904 1442 L HN 0.125 nan 8.230 nan 0.000 0.437 1443 K N -0.416 119.873 120.400 -0.183 0.000 2.365 1443 K HA 0.048 4.368 4.320 -0.000 0.000 0.197 1443 K C 1.877 178.434 176.600 -0.073 0.000 1.042 1443 K CA 0.824 57.035 56.287 -0.126 0.000 0.987 1443 K CB -0.090 32.349 32.500 -0.101 0.000 0.779 1443 K HN 0.587 nan 8.250 nan 0.000 0.484 1444 Q N 0.033 119.793 119.800 -0.067 0.000 2.425 1444 Q HA 0.053 4.393 4.340 -0.000 0.000 0.204 1444 Q C 1.520 177.458 176.000 -0.104 0.000 0.933 1444 Q CA 0.348 56.116 55.803 -0.059 0.000 0.939 1444 Q CB 0.465 29.182 28.738 -0.036 0.000 1.044 1444 Q HN -0.030 nan 8.270 nan 0.000 0.513 1445 V N -0.826 118.998 119.914 -0.150 0.000 2.806 1445 V HA 0.023 4.142 4.120 -0.000 0.000 0.239 1445 V C 0.463 176.266 176.094 -0.485 0.000 1.113 1445 V CA 0.625 62.743 62.300 -0.304 0.000 1.137 1445 V CB 0.429 32.085 31.823 -0.278 0.000 0.865 1445 V HN 0.290 nan 8.190 nan 0.000 0.482 1446 H N -0.471 118.559 119.070 -0.067 0.000 2.379 1446 H HA 0.289 4.845 4.556 -0.000 0.000 0.229 1446 H C -2.052 173.233 175.328 -0.072 0.000 1.423 1446 H CA -1.741 54.270 56.048 -0.062 0.000 1.375 1446 H CB 1.018 30.741 29.762 -0.065 0.000 1.592 1446 H HN 0.215 nan 8.280 nan 0.000 0.507 1447 P HA -0.176 nan 4.420 nan 0.000 0.218 1447 P C 0.841 178.148 177.300 0.012 0.000 1.147 1447 P CA 1.528 64.626 63.100 -0.003 0.000 0.827 1447 P CB 0.451 32.150 31.700 -0.001 0.000 0.778 1448 D N -2.867 117.552 120.400 0.032 0.000 2.398 1448 D HA 0.073 4.713 4.640 -0.000 0.000 0.210 1448 D C 0.213 176.522 176.300 0.014 0.000 1.094 1448 D CA 0.508 54.523 54.000 0.024 0.000 0.839 1448 D CB 0.334 41.148 40.800 0.024 0.000 0.963 1448 D HN 0.156 nan 8.370 nan 0.000 0.506 1449 T N 0.201 114.762 114.554 0.010 0.000 2.867 1449 T HA 0.588 4.938 4.350 -0.000 0.000 0.282 1449 T C 0.443 175.127 174.700 -0.027 0.000 1.000 1449 T CA -0.589 61.498 62.100 -0.023 0.000 1.042 1449 T CB 2.282 71.110 68.868 -0.067 0.000 0.973 1449 T HN -0.012 nan 8.240 nan 0.000 0.465 1450 G N 0.717 109.513 108.800 -0.006 0.000 2.685 1450 G HA2 0.772 4.732 3.960 -0.000 0.000 0.298 1450 G HA3 0.772 4.732 3.960 -0.000 0.000 0.298 1450 G C -1.492 173.429 174.900 0.037 0.000 1.277 1450 G CA -0.721 44.402 45.100 0.039 0.000 0.986 1450 G HN 0.816 nan 8.290 nan 0.000 0.487 1451 I N 0.309 120.937 120.570 0.096 0.000 2.545 1451 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 1451 I C 0.449 176.614 176.117 0.080 0.000 1.040 1451 I CA -0.807 60.537 61.300 0.074 0.000 1.068 1451 I CB 2.166 40.215 38.000 0.081 0.000 1.251 1451 I HN 0.655 nan 8.210 nan 0.000 0.424 1452 S N 4.127 119.856 115.700 0.048 0.000 2.603 1452 S HA 0.231 4.701 4.470 -0.000 0.000 0.268 1452 S C 0.910 175.537 174.600 0.044 0.000 1.317 1452 S CA -0.272 57.951 58.200 0.039 0.000 1.012 1452 S CB 1.678 64.892 63.200 0.023 0.000 0.926 1452 S HN 0.724 nan 8.310 nan 0.000 0.539 1453 S N 1.491 117.211 115.700 0.035 0.000 2.353 1453 S HA -0.122 4.348 4.470 -0.000 0.000 0.222 1453 S C 1.845 176.466 174.600 0.036 0.000 1.035 1453 S CA 1.506 59.727 58.200 0.034 0.000 1.025 1453 S CB -0.511 62.702 63.200 0.022 0.000 0.902 1453 S HN 0.772 nan 8.310 nan 0.000 0.440 1454 K N 1.053 121.470 120.400 0.029 0.000 2.152 1454 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 1454 K C 2.267 178.887 176.600 0.034 0.000 1.048 1454 K CA 1.161 57.465 56.287 0.028 0.000 0.933 1454 K CB -0.267 32.246 32.500 0.021 0.000 0.721 1454 K HN 0.355 nan 8.250 nan 0.000 0.447 1455 A N 1.116 123.956 122.820 0.034 0.000 1.897 1455 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 1455 A C 2.104 179.721 177.584 0.054 0.000 1.181 1455 A CA 1.267 53.325 52.037 0.034 0.000 0.620 1455 A CB -0.354 18.662 19.000 0.026 0.000 0.821 1455 A HN 0.205 nan 8.150 nan 0.000 0.443 1456 M N 0.148 119.788 119.600 0.067 0.000 2.159 1456 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 1456 M C 2.239 178.596 176.300 0.096 0.000 1.063 1456 M CA 2.046 57.401 55.300 0.092 0.000 1.110 1456 M CB -0.698 31.959 32.600 0.096 0.000 1.374 1456 M HN 0.395 nan 8.290 nan 0.000 0.411 1457 S N -0.173 115.573 115.700 0.076 0.000 2.383 1457 S HA -0.131 4.339 4.470 -0.000 0.000 0.229 1457 S C 1.916 176.570 174.600 0.090 0.000 1.030 1457 S CA 1.637 59.882 58.200 0.076 0.000 1.002 1457 S CB -0.499 62.734 63.200 0.055 0.000 0.829 1457 S HN 0.608 nan 8.310 nan 0.000 0.467 1458 I N 1.024 121.643 120.570 0.081 0.000 2.252 1458 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 1458 I C 2.429 178.629 176.117 0.138 0.000 1.102 1458 I CA 0.960 62.314 61.300 0.090 0.000 1.385 1458 I CB -0.289 37.742 38.000 0.052 0.000 1.064 1458 I HN 0.350 nan 8.210 nan 0.000 0.414 1459 M N 0.064 119.744 119.600 0.133 0.000 2.229 1459 M HA -0.185 4.295 4.480 -0.000 0.000 0.264 1459 M C 1.975 178.422 176.300 0.245 0.000 1.063 1459 M CA 1.587 57.004 55.300 0.194 0.000 1.114 1459 M CB -1.621 31.067 32.600 0.146 0.000 1.387 1459 M HN 0.247 nan 8.290 nan 0.000 0.420 1460 N N 0.334 119.155 118.700 0.202 0.000 2.106 1460 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 1460 N C 1.648 177.274 175.510 0.192 0.000 1.029 1460 N CA 1.662 54.848 53.050 0.227 0.000 0.848 1460 N CB -0.014 38.587 38.487 0.190 0.000 1.007 1460 N HN 0.133 nan 8.380 nan 0.000 0.423 1461 S N -0.502 115.295 115.700 0.162 0.000 2.400 1461 S HA -0.105 4.365 4.470 -0.000 0.000 0.232 1461 S C 1.547 176.236 174.600 0.149 0.000 1.025 1461 S CA 0.800 59.082 58.200 0.136 0.000 0.993 1461 S CB -0.482 62.790 63.200 0.119 0.000 0.808 1461 S HN 0.476 nan 8.310 nan 0.000 0.478 1462 F N 2.252 122.225 119.950 0.038 0.000 2.146 1462 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 1462 F C 2.017 177.811 175.800 -0.009 0.000 1.096 1462 F CA 0.950 58.959 58.000 0.015 0.000 1.275 1462 F CB -0.574 38.430 39.000 0.008 0.000 1.008 1462 F HN -0.024 nan 8.300 nan 0.000 0.480 1463 V N 0.971 120.750 119.914 -0.226 0.000 2.307 1463 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 1463 V C 2.281 178.186 176.094 -0.314 0.000 1.045 1463 V CA 2.053 64.070 62.300 -0.472 0.000 1.024 1463 V CB -0.940 30.510 31.823 -0.621 0.000 0.651 1463 V HN 0.339 nan 8.190 nan 0.000 0.449 1464 N N 0.374 119.028 118.700 -0.076 0.000 2.149 1464 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 1464 N C 1.675 177.215 175.510 0.051 0.000 1.019 1464 N CA 1.867 54.958 53.050 0.069 0.000 0.857 1464 N CB -0.451 38.108 38.487 0.120 0.000 0.997 1464 N HN 0.592 nan 8.380 nan 0.000 0.426 1465 D N 0.747 121.125 120.400 -0.038 0.000 2.078 1465 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 1465 D C 1.989 178.230 176.300 -0.099 0.000 0.990 1465 D CA 0.830 54.805 54.000 -0.041 0.000 0.827 1465 D CB -0.248 40.536 40.800 -0.028 0.000 0.975 1465 D HN -0.058 nan 8.370 nan 0.000 0.451 1466 V N 0.535 120.287 119.914 -0.270 0.000 2.332 1466 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 1466 V C 2.369 178.376 176.094 -0.145 0.000 1.055 1466 V CA 1.873 64.014 62.300 -0.265 0.000 1.038 1466 V CB -0.862 30.683 31.823 -0.463 0.000 0.651 1466 V HN 0.227 nan 8.190 nan 0.000 0.450 1467 F N 1.353 121.163 119.950 -0.235 0.000 2.043 1467 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 1467 F C 2.442 178.187 175.800 -0.091 0.000 1.118 1467 F CA 2.472 60.383 58.000 -0.149 0.000 1.202 1467 F CB -0.358 38.578 39.000 -0.106 0.000 0.965 1467 F HN 0.228 nan 8.300 nan 0.000 0.482 1468 E N -0.104 120.139 120.200 0.072 0.000 2.058 1468 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 1468 E C 2.287 178.819 176.600 -0.113 0.000 0.997 1468 E CA 1.597 57.992 56.400 -0.008 0.000 0.801 1468 E CB -0.267 29.483 29.700 0.083 0.000 0.746 1468 E HN 0.477 nan 8.360 nan 0.000 0.450 1469 R N 0.358 120.802 120.500 -0.092 0.000 2.081 1469 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 1469 R C 2.424 178.645 176.300 -0.131 0.000 1.131 1469 R CA 1.105 57.152 56.100 -0.089 0.000 0.960 1469 R CB -0.387 29.875 30.300 -0.065 0.000 0.856 1469 R HN 0.226 nan 8.270 nan 0.000 0.436 1470 I N 0.741 121.199 120.570 -0.187 0.000 2.202 1470 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 1470 I C 2.684 178.646 176.117 -0.258 0.000 1.091 1470 I CA 1.132 62.308 61.300 -0.206 0.000 1.368 1470 I CB -0.395 37.472 38.000 -0.222 0.000 1.058 1470 I HN 0.163 nan 8.210 nan 0.000 0.410 1471 A N 0.952 123.530 122.820 -0.403 0.000 1.865 1471 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 1471 A C 2.447 179.901 177.584 -0.216 0.000 1.191 1471 A CA 2.045 53.845 52.037 -0.396 0.000 0.623 1471 A CB -1.617 17.025 19.000 -0.597 0.000 0.826 1471 A HN 0.451 nan 8.150 nan 0.000 0.444 1472 G N -0.452 108.247 108.800 -0.168 0.000 2.529 1472 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.219 1472 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.219 1472 G C 1.477 176.317 174.900 -0.100 0.000 1.177 1472 G CA 1.622 46.661 45.100 -0.101 0.000 0.773 1472 G HN 0.587 nan 8.290 nan 0.000 0.573 1473 E N 0.864 121.003 120.200 -0.101 0.000 2.110 1473 E HA 0.057 4.407 4.350 -0.000 0.000 0.193 1473 E C 2.675 179.206 176.600 -0.114 0.000 0.988 1473 E CA 1.414 57.760 56.400 -0.089 0.000 0.804 1473 E CB -0.559 29.103 29.700 -0.064 0.000 0.745 1473 E HN 0.323 nan 8.360 nan 0.000 0.458 1474 A N -0.018 122.726 122.820 -0.126 0.000 1.877 1474 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 1474 A C 2.447 179.948 177.584 -0.139 0.000 1.186 1474 A CA 2.008 53.969 52.037 -0.128 0.000 0.620 1474 A CB -1.237 17.678 19.000 -0.141 0.000 0.822 1474 A HN 0.339 nan 8.150 nan 0.000 0.443 1475 S N -0.606 115.022 115.700 -0.121 0.000 2.369 1475 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 1475 S C 2.202 176.762 174.600 -0.067 0.000 1.043 1475 S CA 1.987 60.143 58.200 -0.073 0.000 1.074 1475 S CB -0.343 62.852 63.200 -0.008 0.000 0.962 1475 S HN 0.608 nan 8.310 nan 0.000 0.433 1476 R N 0.366 120.767 120.500 -0.165 0.000 2.096 1476 R HA -0.049 4.291 4.340 -0.000 0.000 0.240 1476 R C 2.462 178.326 176.300 -0.727 0.000 1.139 1476 R CA 1.807 57.620 56.100 -0.477 0.000 0.952 1476 R CB -0.655 29.351 30.300 -0.491 0.000 0.854 1476 R HN 0.406 nan 8.270 nan 0.000 0.436 1477 L N 0.024 121.009 121.223 -0.398 0.000 2.013 1477 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 1477 L C 2.647 179.418 176.870 -0.166 0.000 1.073 1477 L CA 1.566 56.280 54.840 -0.211 0.000 0.753 1477 L CB -0.630 41.377 42.059 -0.086 0.000 0.890 1477 L HN 0.347 nan 8.230 nan 0.000 0.432 1478 A N -1.014 121.688 122.820 -0.196 0.000 1.865 1478 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 1478 A C 2.110 179.571 177.584 -0.205 0.000 1.191 1478 A CA 1.678 53.592 52.037 -0.205 0.000 0.623 1478 A CB -0.902 17.927 19.000 -0.285 0.000 0.826 1478 A HN 0.466 nan 8.150 nan 0.000 0.444 1479 H N -1.820 117.157 119.070 -0.155 0.000 2.352 1479 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 1479 H C 2.092 177.435 175.328 0.025 0.000 1.097 1479 H CA 2.016 58.009 56.048 -0.091 0.000 1.311 1479 H CB -0.473 29.209 29.762 -0.133 0.000 1.377 1479 H HN 0.615 nan 8.280 nan 0.000 0.504 1480 Y N 1.285 121.647 120.300 0.104 0.000 2.165 1480 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 1480 Y C 2.121 178.038 175.900 0.028 0.000 1.155 1480 Y CA 0.691 58.823 58.100 0.052 0.000 1.164 1480 Y CB -0.616 37.862 38.460 0.031 0.000 0.978 1480 Y HN 0.244 nan 8.280 nan 0.000 0.513 1481 N N 0.667 119.462 118.700 0.158 0.000 2.370 1481 N HA -0.034 4.706 4.740 -0.000 0.000 0.198 1481 N C -0.378 175.157 175.510 0.042 0.000 1.156 1481 N CA 0.210 53.308 53.050 0.081 0.000 0.839 1481 N CB -0.048 38.468 38.487 0.048 0.000 0.989 1481 N HN 0.288 nan 8.380 nan 0.000 0.468 1482 K N 1.085 121.515 120.400 0.049 0.000 3.974 1482 K HA -0.174 4.146 4.320 -0.000 0.000 0.280 1482 K C -0.676 175.915 176.600 -0.014 0.000 0.949 1482 K CA 0.616 56.919 56.287 0.028 0.000 0.817 1482 K CB -0.661 31.861 32.500 0.037 0.000 1.535 1482 K HN 0.201 nan 8.250 nan 0.000 0.444 1483 R N -0.247 120.215 120.500 -0.064 0.000 2.673 1483 R HA 0.248 4.588 4.340 -0.000 0.000 0.281 1483 R C 0.499 176.718 176.300 -0.136 0.000 0.991 1483 R CA -0.698 55.353 56.100 -0.081 0.000 0.896 1483 R CB 1.793 32.044 30.300 -0.081 0.000 1.201 1483 R HN 0.146 nan 8.270 nan 0.000 0.457 1484 S N -0.130 115.512 115.700 -0.096 0.000 2.548 1484 S HA 0.047 4.517 4.470 -0.000 0.000 0.215 1484 S C 0.432 174.971 174.600 -0.102 0.000 0.976 1484 S CA 0.224 58.364 58.200 -0.100 0.000 0.908 1484 S CB 0.433 63.603 63.200 -0.051 0.000 0.781 1484 S HN 0.535 nan 8.310 nan 0.000 0.519 1485 T N 2.234 116.730 114.554 -0.095 0.000 2.807 1485 T HA 0.533 4.883 4.350 -0.000 0.000 0.279 1485 T C -0.395 174.251 174.700 -0.089 0.000 0.993 1485 T CA -0.409 61.643 62.100 -0.079 0.000 0.970 1485 T CB 1.573 70.411 68.868 -0.050 0.000 0.950 1485 T HN 0.085 nan 8.240 nan 0.000 0.441 1486 I N 4.201 124.720 120.570 -0.085 0.000 2.301 1486 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 1486 I C 1.154 177.233 176.117 -0.063 0.000 1.046 1486 I CA -0.319 60.929 61.300 -0.086 0.000 1.282 1486 I CB 0.783 38.727 38.000 -0.093 0.000 1.409 1486 I HN 0.768 nan 8.210 nan 0.000 0.484 1487 T N 0.750 115.270 114.554 -0.057 0.000 2.889 1487 T HA 0.237 4.587 4.350 -0.000 0.000 0.278 1487 T C 1.225 175.897 174.700 -0.047 0.000 0.995 1487 T CA -0.206 61.869 62.100 -0.043 0.000 0.966 1487 T CB 1.449 70.298 68.868 -0.031 0.000 1.237 1487 T HN 0.519 nan 8.240 nan 0.000 0.591 1488 S N -0.225 115.452 115.700 -0.037 0.000 2.423 1488 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 1488 S C 2.034 176.612 174.600 -0.036 0.000 1.014 1488 S CA 0.705 58.881 58.200 -0.040 0.000 0.965 1488 S CB -0.678 62.504 63.200 -0.031 0.000 0.785 1488 S HN 0.770 nan 8.310 nan 0.000 0.495 1489 R N 1.817 122.299 120.500 -0.030 0.000 2.080 1489 R HA -0.087 4.253 4.340 -0.000 0.000 0.236 1489 R C 2.032 178.311 176.300 -0.035 0.000 1.137 1489 R CA 1.912 57.997 56.100 -0.026 0.000 0.943 1489 R CB -0.709 29.578 30.300 -0.021 0.000 0.846 1489 R HN 0.366 nan 8.270 nan 0.000 0.431 1490 E N 0.162 120.335 120.200 -0.046 0.000 2.077 1490 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 1490 E C 1.830 178.390 176.600 -0.066 0.000 0.989 1490 E CA 1.317 57.682 56.400 -0.059 0.000 0.800 1490 E CB -0.170 29.484 29.700 -0.077 0.000 0.746 1490 E HN 0.300 nan 8.360 nan 0.000 0.452 1491 I N 0.813 121.340 120.570 -0.071 0.000 2.361 1491 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 1491 I C 2.353 178.434 176.117 -0.061 0.000 1.133 1491 I CA 1.353 62.605 61.300 -0.080 0.000 1.413 1491 I CB -0.934 37.017 38.000 -0.081 0.000 1.073 1491 I HN 0.272 nan 8.210 nan 0.000 0.424 1492 Q N 0.572 120.345 119.800 -0.045 0.000 2.016 1492 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 1492 Q C 2.189 178.172 176.000 -0.028 0.000 0.978 1492 Q CA 2.330 58.113 55.803 -0.032 0.000 0.833 1492 Q CB 0.066 28.790 28.738 -0.024 0.000 0.895 1492 Q HN 0.382 nan 8.270 nan 0.000 0.427 1493 T N 0.862 115.401 114.554 -0.026 0.000 2.720 1493 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 1493 T C 1.784 176.472 174.700 -0.020 0.000 1.037 1493 T CA 1.292 63.382 62.100 -0.017 0.000 1.144 1493 T CB -0.502 68.360 68.868 -0.010 0.000 0.864 1493 T HN 0.482 nan 8.240 nan 0.000 0.444 1494 A N 0.934 123.732 122.820 -0.036 0.000 1.892 1494 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 1494 A C 2.596 180.156 177.584 -0.040 0.000 1.188 1494 A CA 1.708 53.717 52.037 -0.046 0.000 0.631 1494 A CB -1.133 17.820 19.000 -0.078 0.000 0.822 1494 A HN 0.371 nan 8.150 nan 0.000 0.447 1495 V N 0.011 119.901 119.914 -0.040 0.000 2.427 1495 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 1495 V C 2.728 178.814 176.094 -0.013 0.000 1.051 1495 V CA 1.968 64.251 62.300 -0.029 0.000 1.048 1495 V CB -0.770 31.037 31.823 -0.026 0.000 0.666 1495 V HN 0.476 nan 8.190 nan 0.000 0.456 1496 R N -0.241 120.253 120.500 -0.011 0.000 2.070 1496 R HA -0.090 4.250 4.340 -0.000 0.000 0.233 1496 R C 2.287 178.587 176.300 0.000 0.000 1.137 1496 R CA 1.480 57.578 56.100 -0.004 0.000 0.945 1496 R CB -0.803 29.495 30.300 -0.005 0.000 0.845 1496 R HN 0.422 nan 8.270 nan 0.000 0.430 1497 L N 0.640 121.863 121.223 -0.001 0.000 2.079 1497 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 1497 L C 2.521 179.393 176.870 0.003 0.000 1.081 1497 L CA 1.153 55.996 54.840 0.005 0.000 0.752 1497 L CB -0.341 41.723 42.059 0.010 0.000 0.896 1497 L HN 0.188 nan 8.230 nan 0.000 0.433 1498 L N -0.868 120.352 121.223 -0.005 0.000 2.127 1498 L HA 0.016 4.356 4.340 -0.000 0.000 0.203 1498 L C 0.898 177.772 176.870 0.006 0.000 1.080 1498 L CA 0.365 55.202 54.840 -0.005 0.000 0.768 1498 L CB 0.114 42.159 42.059 -0.022 0.000 0.924 1498 L HN 0.142 nan 8.230 nan 0.000 0.444 1499 L N -0.227 121.001 121.223 0.010 0.000 2.360 1499 L HA 0.346 4.686 4.340 -0.000 0.000 0.271 1499 L C -2.175 174.711 176.870 0.027 0.000 1.057 1499 L CA -2.072 52.782 54.840 0.024 0.000 0.803 1499 L CB 0.447 42.524 42.059 0.031 0.000 1.207 1499 L HN -0.213 nan 8.230 nan 0.000 0.445 1500 P HA 0.045 nan 4.420 nan 0.000 0.271 1500 P C 0.804 178.125 177.300 0.036 0.000 1.216 1500 P CA 0.179 63.297 63.100 0.032 0.000 0.771 1500 P CB 1.046 32.766 31.700 0.033 0.000 0.864 1501 G N 3.276 112.093 108.800 0.027 0.000 3.364 1501 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.282 1501 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.282 1501 G C 1.477 176.399 174.900 0.037 0.000 1.007 1501 G CA 1.616 46.731 45.100 0.025 0.000 0.817 1501 G HN 0.530 nan 8.290 nan 0.000 1.152 1502 E N -0.089 120.145 120.200 0.056 0.000 2.077 1502 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 1502 E C 2.521 179.237 176.600 0.193 0.000 0.989 1502 E CA 1.001 57.463 56.400 0.103 0.000 0.800 1502 E CB -0.489 29.284 29.700 0.121 0.000 0.746 1502 E HN 0.324 nan 8.360 nan 0.000 0.452 1503 L N 0.168 121.474 121.223 0.138 0.000 2.042 1503 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 1503 L C 2.138 179.084 176.870 0.127 0.000 1.076 1503 L CA 2.137 57.058 54.840 0.136 0.000 0.749 1503 L CB -0.981 41.124 42.059 0.077 0.000 0.893 1503 L HN 0.219 nan 8.230 nan 0.000 0.432 1504 A N -1.442 121.424 122.820 0.077 0.000 2.066 1504 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 1504 A C 2.382 179.982 177.584 0.026 0.000 1.157 1504 A CA 1.515 53.579 52.037 0.045 0.000 0.670 1504 A CB -0.443 18.572 19.000 0.024 0.000 0.804 1504 A HN 0.443 nan 8.150 nan 0.000 0.453 1505 K N -0.760 119.645 120.400 0.009 0.000 1.973 1505 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 1505 K C 1.955 178.492 176.600 -0.105 0.000 1.045 1505 K CA 1.530 57.765 56.287 -0.087 0.000 0.937 1505 K CB -0.373 32.019 32.500 -0.181 0.000 0.721 1505 K HN 0.635 nan 8.250 nan 0.000 0.438 1506 H N -0.188 118.884 119.070 0.003 0.000 2.387 1506 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 1506 H C 2.041 177.370 175.328 0.003 0.000 1.099 1506 H CA 1.419 57.469 56.048 0.004 0.000 1.315 1506 H CB -0.182 29.584 29.762 0.006 0.000 1.380 1506 H HN 0.385 nan 8.280 nan 0.000 0.513 1507 A N 0.860 123.756 122.820 0.128 0.000 1.908 1507 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 1507 A C 2.845 180.447 177.584 0.031 0.000 1.181 1507 A CA 1.749 53.826 52.037 0.066 0.000 0.627 1507 A CB -0.809 18.220 19.000 0.048 0.000 0.818 1507 A HN 0.217 nan 8.150 nan 0.000 0.445 1508 V N -0.668 119.255 119.914 0.015 0.000 2.379 1508 V HA -0.181 3.939 4.120 -0.000 0.000 0.245 1508 V C 2.746 178.838 176.094 -0.002 0.000 1.044 1508 V CA 2.119 64.417 62.300 -0.003 0.000 1.036 1508 V CB -0.847 30.968 31.823 -0.014 0.000 0.664 1508 V HN 0.667 nan 8.190 nan 0.000 0.453 1509 S N -0.295 115.403 115.700 -0.003 0.000 2.354 1509 S HA -0.255 4.215 4.470 -0.000 0.000 0.219 1509 S C 2.094 176.705 174.600 0.018 0.000 1.035 1509 S CA 1.808 60.008 58.200 0.001 0.000 1.037 1509 S CB -0.374 62.823 63.200 -0.006 0.000 0.956 1509 S HN 0.591 nan 8.310 nan 0.000 0.428 1510 E N 0.500 120.722 120.200 0.036 0.000 2.108 1510 E HA -0.152 4.198 4.350 -0.000 0.000 0.203 1510 E C 2.144 178.754 176.600 0.017 0.000 1.022 1510 E CA 1.467 57.886 56.400 0.032 0.000 0.823 1510 E CB -1.221 28.503 29.700 0.041 0.000 0.744 1510 E HN 0.655 nan 8.360 nan 0.000 0.456 1511 G N 0.023 108.829 108.800 0.009 0.000 2.404 1511 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.215 1511 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.215 1511 G C 1.701 176.600 174.900 -0.003 0.000 1.174 1511 G CA 1.379 46.477 45.100 -0.004 0.000 0.780 1511 G HN 0.262 nan 8.290 nan 0.000 0.537 1512 T N 0.367 114.922 114.554 0.002 0.000 2.788 1512 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 1512 T C 2.201 176.910 174.700 0.015 0.000 1.044 1512 T CA 1.511 63.614 62.100 0.005 0.000 1.139 1512 T CB -0.098 68.772 68.868 0.003 0.000 0.867 1512 T HN 0.385 nan 8.240 nan 0.000 0.454 1513 K N 1.195 121.605 120.400 0.017 0.000 2.026 1513 K HA -0.028 4.292 4.320 -0.000 0.000 0.208 1513 K C 2.526 179.146 176.600 0.034 0.000 1.048 1513 K CA 1.260 57.562 56.287 0.025 0.000 0.929 1513 K CB -0.362 32.152 32.500 0.024 0.000 0.713 1513 K HN 0.263 nan 8.250 nan 0.000 0.439 1514 A N 0.452 123.287 122.820 0.025 0.000 1.978 1514 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 1514 A C 2.160 179.771 177.584 0.044 0.000 1.170 1514 A CA 1.663 53.716 52.037 0.027 0.000 0.636 1514 A CB -0.454 18.544 19.000 -0.004 0.000 0.810 1514 A HN 0.203 nan 8.150 nan 0.000 0.448 1515 V N -1.135 118.799 119.914 0.033 0.000 2.591 1515 V HA -0.138 3.982 4.120 -0.000 0.000 0.249 1515 V C 2.640 178.808 176.094 0.124 0.000 1.053 1515 V CA 2.174 64.513 62.300 0.066 0.000 1.068 1515 V CB -0.919 30.921 31.823 0.028 0.000 0.689 1515 V HN 0.565 nan 8.190 nan 0.000 0.462 1516 T N -0.200 114.401 114.554 0.078 0.000 2.668 1516 T HA -0.230 4.120 4.350 -0.000 0.000 0.262 1516 T C 1.990 176.739 174.700 0.081 0.000 1.045 1516 T CA 1.994 64.135 62.100 0.068 0.000 1.152 1516 T CB -0.175 68.717 68.868 0.041 0.000 0.864 1516 T HN 0.406 nan 8.240 nan 0.000 0.419 1517 K N -0.337 120.111 120.400 0.081 0.000 2.074 1517 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 1517 K C 2.161 178.829 176.600 0.114 0.000 1.048 1517 K CA 1.637 57.972 56.287 0.080 0.000 0.926 1517 K CB -0.377 32.168 32.500 0.075 0.000 0.713 1517 K HN 0.428 nan 8.250 nan 0.000 0.444 1518 Y N 1.422 121.726 120.300 0.007 0.000 2.070 1518 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 1518 Y C 2.249 178.152 175.900 0.006 0.000 1.148 1518 Y CA 2.489 60.594 58.100 0.007 0.000 1.125 1518 Y CB -0.815 37.649 38.460 0.007 0.000 0.975 1518 Y HN 0.052 nan 8.280 nan 0.000 0.492 1519 T N -0.199 114.403 114.554 0.080 0.000 2.699 1519 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 1519 T C 1.241 175.890 174.700 -0.085 0.000 1.036 1519 T CA 1.709 63.778 62.100 -0.051 0.000 1.147 1519 T CB -0.515 68.385 68.868 0.054 0.000 0.862 1519 T HN 0.253 nan 8.240 nan 0.000 0.446 1520 S N 1.645 117.325 115.700 -0.033 0.000 4.069 1520 S HA 0.602 5.072 4.470 -0.000 0.000 0.192 1520 S C -0.044 174.527 174.600 -0.047 0.000 1.441 1520 S CA -0.434 57.747 58.200 -0.032 0.000 0.994 1520 S CB -0.366 62.832 63.200 -0.005 0.000 1.456 1520 S HN 0.582 nan 8.310 nan 0.000 0.458 1521 A N 2.572 125.337 122.820 -0.093 0.000 2.528 1521 A HA 0.392 4.712 4.320 -0.000 0.000 0.306 1521 A C -0.070 177.434 177.584 -0.134 0.000 1.042 1521 A CA -1.300 50.682 52.037 -0.091 0.000 0.950 1521 A CB 0.718 19.677 19.000 -0.069 0.000 1.374 1521 A HN 0.490 nan 8.150 nan 0.000 0.387 1522 K N 0.000 120.346 120.400 -0.090 0.000 2.780 1522 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1522 K CA 0.000 56.236 56.287 -0.086 0.000 0.838 1522 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 1522 K HN 0.000 nan 8.250 nan 0.000 0.543